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 3e01_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKXXXXTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FRKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLC 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 RGRQKVVTLT DTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DQSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE LVSAGI 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 0.000 177.353 177.300 0.088 0.000 1.155 1 P CA 0.000 63.138 63.100 0.064 0.000 0.800 1 P CB 0.000 31.730 31.700 0.050 0.000 0.726 2 I N -0.036 120.579 120.570 0.076 0.000 2.571 2 I HA 0.248 4.418 4.170 0.000 0.000 0.286 2 I C -0.003 176.165 176.117 0.084 0.000 1.134 2 I CA -0.609 60.747 61.300 0.092 0.000 1.052 2 I CB 2.078 40.124 38.000 0.078 0.000 1.237 2 I HN 0.375 nan 8.210 nan 0.000 0.435 3 S N 7.485 123.250 115.700 0.109 0.000 2.558 3 S HA 0.111 4.581 4.470 0.000 0.000 0.293 3 S C -1.101 173.579 174.600 0.133 0.000 1.292 3 S CA -0.582 57.700 58.200 0.138 0.000 1.063 3 S CB 0.691 63.985 63.200 0.157 0.000 0.831 3 S HN 0.504 nan 8.310 nan 0.000 0.499 4 P HA 0.004 nan 4.420 nan 0.000 0.226 4 P C 0.825 178.271 177.300 0.245 0.000 1.153 4 P CA 0.049 63.214 63.100 0.108 0.000 0.777 4 P CB -0.146 31.513 31.700 -0.068 0.000 0.794 5 I N 2.825 123.633 120.570 0.398 0.000 2.906 5 I HA -0.111 4.060 4.170 0.000 0.000 0.302 5 I C 0.773 176.977 176.117 0.146 0.000 1.220 5 I CA 0.312 61.786 61.300 0.290 0.000 1.441 5 I CB -0.027 38.023 38.000 0.084 0.000 1.336 5 I HN 0.154 nan 8.210 nan 0.000 0.565 6 E N 5.096 125.367 120.200 0.118 0.000 2.502 6 E HA 0.027 4.377 4.350 0.000 0.000 0.261 6 E C 0.018 176.653 176.600 0.057 0.000 0.974 6 E CA -0.433 56.015 56.400 0.080 0.000 0.936 6 E CB 0.162 29.902 29.700 0.067 0.000 0.926 6 E HN 0.672 nan 8.360 nan 0.000 0.459 7 T N 0.186 114.776 114.554 0.060 0.000 2.900 7 T HA 0.174 4.524 4.350 0.000 0.000 0.307 7 T C 0.321 175.054 174.700 0.054 0.000 1.065 7 T CA -0.946 61.189 62.100 0.057 0.000 1.105 7 T CB 1.011 69.919 68.868 0.066 0.000 0.979 7 T HN 0.334 nan 8.240 nan 0.000 0.544 8 V N 5.495 125.442 119.914 0.055 0.000 2.461 8 V HA 0.337 4.457 4.120 0.000 0.000 0.275 8 V C -1.628 174.518 176.094 0.087 0.000 1.047 8 V CA -1.730 60.608 62.300 0.062 0.000 0.955 8 V CB 0.781 32.638 31.823 0.056 0.000 0.988 8 V HN 0.883 nan 8.190 nan 0.000 0.471 9 P HA 0.218 nan 4.420 nan 0.000 0.271 9 P C -0.984 176.383 177.300 0.113 0.000 1.216 9 P CA -0.030 63.130 63.100 0.100 0.000 0.776 9 P CB 1.229 32.979 31.700 0.082 0.000 0.881 10 V N 3.661 123.645 119.914 0.117 0.000 2.509 10 V HA 0.219 4.339 4.120 0.000 0.000 0.289 10 V C 0.291 176.454 176.094 0.116 0.000 1.026 10 V CA -0.623 61.711 62.300 0.056 0.000 0.872 10 V CB 1.537 33.288 31.823 -0.120 0.000 1.017 10 V HN 0.474 nan 8.190 nan 0.000 0.436 11 K N 3.773 124.219 120.400 0.077 0.000 2.090 11 K HA 0.691 5.011 4.320 0.000 0.000 0.249 11 K C -0.444 176.235 176.600 0.131 0.000 0.995 11 K CA -0.669 55.700 56.287 0.136 0.000 0.914 11 K CB 1.695 34.226 32.500 0.050 0.000 1.057 11 K HN 0.408 nan 8.250 nan 0.000 0.462 12 L N 1.413 122.707 121.223 0.118 0.000 2.479 12 L HA 0.209 4.549 4.340 0.000 0.000 0.249 12 L C 0.528 177.383 176.870 -0.026 0.000 1.178 12 L CA -0.457 54.391 54.840 0.014 0.000 0.811 12 L CB 0.299 42.254 42.059 -0.174 0.000 1.187 12 L HN 0.405 nan 8.230 nan 0.000 0.480 13 K N 1.093 121.468 120.400 -0.041 0.000 2.382 13 K HA 0.061 4.381 4.320 0.000 0.000 0.275 13 K C -1.616 174.969 176.600 -0.026 0.000 1.009 13 K CA -1.227 55.035 56.287 -0.042 0.000 0.970 13 K CB 0.569 33.046 32.500 -0.037 0.000 0.934 13 K HN 0.256 nan 8.250 nan 0.000 0.479 14 P HA -0.204 nan 4.420 nan 0.000 0.216 14 P C 1.020 178.322 177.300 0.003 0.000 1.157 14 P CA 1.370 64.467 63.100 -0.006 0.000 0.880 14 P CB 0.133 31.829 31.700 -0.007 0.000 0.791 15 G N -2.317 106.484 108.800 0.001 0.000 2.920 15 G HA2 0.070 4.030 3.960 0.000 0.000 0.208 15 G HA3 0.070 4.030 3.960 0.000 0.000 0.208 15 G C 0.528 175.435 174.900 0.012 0.000 1.159 15 G CA 0.076 45.181 45.100 0.009 0.000 0.784 15 G HN 0.203 nan 8.290 nan 0.000 0.535 16 M N 0.484 120.084 119.600 0.001 0.000 2.472 16 M HA 0.386 4.866 4.480 0.000 0.000 0.331 16 M C -1.174 175.120 176.300 -0.010 0.000 1.170 16 M CA -0.781 54.516 55.300 -0.004 0.000 1.009 16 M CB 1.990 34.578 32.600 -0.021 0.000 1.672 16 M HN -0.136 nan 8.290 nan 0.000 0.453 17 D N 0.704 121.113 120.400 0.015 0.000 2.326 17 D HA 0.556 5.196 4.640 0.000 0.000 0.251 17 D C -0.017 176.265 176.300 -0.030 0.000 1.023 17 D CA 0.013 54.043 54.000 0.049 0.000 0.966 17 D CB 1.557 42.445 40.800 0.146 0.000 1.156 17 D HN 0.686 nan 8.370 nan 0.000 0.494 18 G N 0.640 109.375 108.800 -0.108 0.000 2.667 18 G HA2 0.323 4.283 3.960 0.000 0.000 0.250 18 G HA3 0.323 4.283 3.960 0.000 0.000 0.250 18 G C -2.212 172.687 174.900 -0.001 0.000 1.212 18 G CA -0.867 44.028 45.100 -0.341 0.000 0.874 18 G HN 0.461 nan 8.290 nan 0.000 0.561 19 P HA 0.226 nan 4.420 nan 0.000 0.276 19 P C -0.771 176.686 177.300 0.262 0.000 1.230 19 P CA -0.124 63.063 63.100 0.145 0.000 0.776 19 P CB 1.081 32.865 31.700 0.140 0.000 0.888 20 K N 2.263 122.789 120.400 0.209 0.000 3.163 20 K HA 0.276 4.597 4.320 0.000 0.000 0.186 20 K C -0.488 176.195 176.600 0.138 0.000 1.111 20 K CA -0.650 55.750 56.287 0.188 0.000 0.918 20 K CB 0.630 33.221 32.500 0.152 0.000 1.059 20 K HN 0.212 nan 8.250 nan 0.000 0.558 21 V N 1.630 121.630 119.914 0.143 0.000 2.461 21 V HA 0.133 4.253 4.120 0.000 0.000 0.275 21 V C 0.744 176.914 176.094 0.125 0.000 1.047 21 V CA -0.668 61.706 62.300 0.123 0.000 0.955 21 V CB 1.225 33.118 31.823 0.118 0.000 0.988 21 V HN 0.361 nan 8.190 nan 0.000 0.471 22 K N 3.642 124.114 120.400 0.120 0.000 2.448 22 K HA 0.088 4.408 4.320 0.000 0.000 0.278 22 K C 0.086 176.782 176.600 0.159 0.000 1.009 22 K CA -0.342 56.020 56.287 0.126 0.000 0.995 22 K CB 0.564 33.141 32.500 0.128 0.000 0.917 22 K HN 0.721 nan 8.250 nan 0.000 0.481 23 Q N 4.976 124.863 119.800 0.146 0.000 2.296 23 Q HA 0.006 4.346 4.340 0.000 0.000 0.262 23 Q C -1.270 174.854 176.000 0.207 0.000 0.981 23 Q CA -0.193 55.715 55.803 0.176 0.000 0.905 23 Q CB 0.554 29.375 28.738 0.139 0.000 1.186 23 Q HN 0.603 nan 8.270 nan 0.000 0.399 24 W N 7.211 128.555 121.300 0.073 0.000 2.266 24 W HA 0.303 4.963 4.660 0.000 0.000 0.317 24 W C -2.351 174.216 176.519 0.081 0.000 1.310 24 W CA -2.317 55.069 57.345 0.069 0.000 1.207 24 W CB 0.890 30.391 29.460 0.068 0.000 1.199 24 W HN 0.580 nan 8.180 nan 0.000 0.544 25 P HA -0.049 nan 4.420 nan 0.000 0.257 25 P C -0.282 176.891 177.300 -0.213 0.000 1.189 25 P CA 0.902 63.747 63.100 -0.426 0.000 0.780 25 P CB 0.125 31.477 31.700 -0.580 0.000 0.772 26 L N 1.855 123.081 121.223 0.006 0.000 2.448 26 L HA 0.466 4.806 4.340 0.000 0.000 0.258 26 L C 1.296 178.191 176.870 0.041 0.000 1.104 26 L CA -0.580 54.330 54.840 0.115 0.000 0.800 26 L CB 0.704 42.824 42.059 0.101 0.000 1.241 26 L HN 0.216 nan 8.230 nan 0.000 0.472 27 T N -1.293 113.291 114.554 0.051 0.000 2.847 27 T HA 0.106 4.456 4.350 0.000 0.000 0.279 27 T C 0.949 175.630 174.700 -0.031 0.000 0.984 27 T CA -0.261 61.853 62.100 0.023 0.000 0.988 27 T CB 1.008 69.912 68.868 0.060 0.000 1.040 27 T HN 0.656 nan 8.240 nan 0.000 0.528 28 E N 0.691 120.875 120.200 -0.026 0.000 2.051 28 E HA -0.167 4.183 4.350 0.000 0.000 0.192 28 E C 1.945 178.486 176.600 -0.098 0.000 0.991 28 E CA 1.701 58.071 56.400 -0.051 0.000 0.799 28 E CB 0.032 29.716 29.700 -0.026 0.000 0.748 28 E HN 0.692 nan 8.360 nan 0.000 0.449 29 E N 0.983 121.140 120.200 -0.071 0.000 2.070 29 E HA -0.231 4.119 4.350 0.000 0.000 0.197 29 E C 1.900 178.225 176.600 -0.459 0.000 1.004 29 E CA 1.472 57.798 56.400 -0.124 0.000 0.805 29 E CB -0.080 29.690 29.700 0.116 0.000 0.744 29 E HN 0.150 nan 8.360 nan 0.000 0.451 30 K N 0.299 120.461 120.400 -0.397 0.000 2.001 30 K HA -0.035 4.285 4.320 0.000 0.000 0.208 30 K C 2.282 178.647 176.600 -0.391 0.000 1.048 30 K CA 1.201 57.163 56.287 -0.541 0.000 0.932 30 K CB -0.235 32.057 32.500 -0.346 0.000 0.715 30 K HN 0.074 nan 8.250 nan 0.000 0.437 31 I N 1.651 122.089 120.570 -0.220 0.000 2.194 31 I HA -0.343 3.827 4.170 0.000 0.000 0.246 31 I C 2.629 178.647 176.117 -0.164 0.000 1.093 31 I CA 1.342 62.558 61.300 -0.140 0.000 1.355 31 I CB -0.239 37.713 38.000 -0.080 0.000 1.046 31 I HN 0.206 nan 8.210 nan 0.000 0.413 32 K N 1.260 121.539 120.400 -0.202 0.000 1.985 32 K HA -0.217 4.103 4.320 0.000 0.000 0.210 32 K C 2.249 178.691 176.600 -0.263 0.000 1.047 32 K CA 1.701 57.873 56.287 -0.192 0.000 0.932 32 K CB -0.199 32.197 32.500 -0.173 0.000 0.716 32 K HN 0.280 nan 8.250 nan 0.000 0.439 33 A N 1.435 123.965 122.820 -0.484 0.000 1.940 33 A HA -0.156 4.164 4.320 0.000 0.000 0.219 33 A C 2.170 179.558 177.584 -0.327 0.000 1.176 33 A CA 1.451 53.134 52.037 -0.591 0.000 0.631 33 A CB -0.640 17.547 19.000 -1.355 0.000 0.814 33 A HN 0.352 nan 8.150 nan 0.000 0.446 34 L N -0.809 120.251 121.223 -0.272 0.000 1.994 34 L HA -0.168 4.172 4.340 0.000 0.000 0.208 34 L C 2.583 179.407 176.870 -0.077 0.000 1.071 34 L CA 1.257 56.017 54.840 -0.132 0.000 0.745 34 L CB -0.740 41.274 42.059 -0.075 0.000 0.892 34 L HN 0.254 nan 8.230 nan 0.000 0.431 35 V N 0.148 120.023 119.914 -0.064 0.000 2.231 35 V HA -0.387 3.733 4.120 0.000 0.000 0.250 35 V C 2.505 178.576 176.094 -0.038 0.000 1.058 35 V CA 2.313 64.601 62.300 -0.020 0.000 1.022 35 V CB -0.547 31.265 31.823 -0.018 0.000 0.640 35 V HN 0.517 nan 8.190 nan 0.000 0.445 36 E N -0.338 119.824 120.200 -0.064 0.000 2.070 36 E HA -0.259 4.091 4.350 0.000 0.000 0.197 36 E C 2.142 178.719 176.600 -0.039 0.000 1.004 36 E CA 2.074 58.445 56.400 -0.048 0.000 0.805 36 E CB -0.206 29.456 29.700 -0.065 0.000 0.744 36 E HN 0.626 nan 8.360 nan 0.000 0.451 37 I N 0.101 120.640 120.570 -0.052 0.000 2.252 37 I HA -0.303 3.867 4.170 0.000 0.000 0.245 37 I C 2.484 178.562 176.117 -0.064 0.000 1.102 37 I CA 0.616 61.898 61.300 -0.029 0.000 1.385 37 I CB -0.144 37.848 38.000 -0.014 0.000 1.064 37 I HN 0.331 nan 8.210 nan 0.000 0.414 38 C N 0.188 119.415 119.300 -0.123 0.000 2.432 38 C HA -0.111 4.349 4.460 0.000 0.000 0.280 38 C C 2.946 177.789 174.990 -0.245 0.000 1.353 38 C CA 1.152 59.992 59.018 -0.296 0.000 1.766 38 C CB -1.060 26.394 27.740 -0.476 0.000 1.924 38 C HN 0.512 nan 8.230 nan 0.000 0.509 39 T N 0.221 114.724 114.554 -0.085 0.000 2.614 39 T HA -0.208 4.142 4.350 0.000 0.000 0.263 39 T C 1.803 176.491 174.700 -0.020 0.000 1.055 39 T CA 1.582 63.674 62.100 -0.013 0.000 1.162 39 T CB -0.363 68.511 68.868 0.009 0.000 0.863 39 T HN 0.641 nan 8.240 nan 0.000 0.414 40 E N 0.270 120.462 120.200 -0.015 0.000 2.130 40 E HA -0.165 4.185 4.350 0.000 0.000 0.196 40 E C 2.237 178.836 176.600 -0.001 0.000 0.998 40 E CA 1.121 57.522 56.400 0.003 0.000 0.806 40 E CB -0.143 29.567 29.700 0.017 0.000 0.738 40 E HN 0.478 nan 8.360 nan 0.000 0.459 41 M N 0.086 119.668 119.600 -0.032 0.000 2.077 41 M HA -0.170 4.310 4.480 0.000 0.000 0.261 41 M C 2.419 178.674 176.300 -0.076 0.000 1.070 41 M CA 1.609 56.879 55.300 -0.051 0.000 1.125 41 M CB -0.330 32.201 32.600 -0.116 0.000 1.339 41 M HN 0.124 nan 8.290 nan 0.000 0.409 42 E N 0.921 121.062 120.200 -0.098 0.000 2.070 42 E HA -0.263 4.087 4.350 0.000 0.000 0.197 42 E C 1.636 178.242 176.600 0.011 0.000 1.004 42 E CA 1.676 58.066 56.400 -0.016 0.000 0.805 42 E CB 0.024 29.783 29.700 0.099 0.000 0.744 42 E HN 0.326 nan 8.360 nan 0.000 0.451 43 K N -0.026 120.381 120.400 0.012 0.000 2.515 43 K HA -0.074 4.246 4.320 0.000 0.000 0.196 43 K C 1.095 177.705 176.600 0.015 0.000 1.038 43 K CA 0.992 57.289 56.287 0.017 0.000 0.967 43 K CB 0.172 32.683 32.500 0.017 0.000 0.780 43 K HN 0.250 nan 8.250 nan 0.000 0.483 44 E N -1.141 119.067 120.200 0.014 0.000 2.498 44 E HA 0.105 4.455 4.350 0.000 0.000 0.203 44 E C 0.598 177.210 176.600 0.019 0.000 1.013 44 E CA 0.250 56.665 56.400 0.024 0.000 0.927 44 E CB 1.001 30.726 29.700 0.042 0.000 1.012 44 E HN 0.366 nan 8.360 nan 0.000 0.482 45 G N 2.103 110.905 108.800 0.004 0.000 2.176 45 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 45 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 45 G C 1.115 175.999 174.900 -0.025 0.000 0.979 45 G CA 0.467 45.567 45.100 -0.000 0.000 0.641 45 G HN 0.040 nan 8.290 nan 0.000 0.530 46 K N 0.090 120.450 120.400 -0.066 0.000 2.062 46 K HA 0.192 4.512 4.320 0.000 0.000 0.205 46 K C 1.682 178.134 176.600 -0.247 0.000 1.051 46 K CA 1.779 57.964 56.287 -0.169 0.000 0.941 46 K CB -0.247 32.106 32.500 -0.245 0.000 0.719 46 K HN 0.914 nan 8.250 nan 0.000 0.440 47 I N -3.238 117.203 120.570 -0.215 0.000 3.145 47 I HA 0.456 4.627 4.170 0.000 0.000 0.313 47 I C -0.891 175.248 176.117 0.036 0.000 1.122 47 I CA -0.982 60.216 61.300 -0.170 0.000 0.987 47 I CB 2.581 40.392 38.000 -0.315 0.000 1.236 47 I HN -0.316 nan 8.210 nan 0.000 0.453 48 S N 1.252 117.031 115.700 0.133 0.000 2.548 48 S HA 0.428 4.898 4.470 0.000 0.000 0.276 48 S C -0.812 173.774 174.600 -0.022 0.000 1.129 48 S CA -0.961 57.293 58.200 0.090 0.000 0.931 48 S CB 1.880 65.085 63.200 0.007 0.000 1.068 48 S HN 0.503 nan 8.310 nan 0.000 0.480 49 K N 1.976 122.234 120.400 -0.237 0.000 2.319 49 K HA 0.483 4.803 4.320 0.000 0.000 0.265 49 K C -0.061 176.362 176.600 -0.294 0.000 1.000 49 K CA 0.008 55.977 56.287 -0.530 0.000 0.943 49 K CB 0.285 32.471 32.500 -0.524 0.000 0.950 49 K HN 0.659 nan 8.250 nan 0.000 0.485 50 I N -2.810 117.580 120.570 -0.301 0.000 3.191 50 I HA 0.515 4.685 4.170 0.000 0.000 0.313 50 I C 0.149 176.161 176.117 -0.175 0.000 1.193 50 I CA -1.318 59.866 61.300 -0.193 0.000 0.968 50 I CB 1.694 39.600 38.000 -0.158 0.000 1.262 50 I HN 0.565 nan 8.210 nan 0.000 0.456 51 G N 0.780 109.500 108.800 -0.133 0.000 2.563 51 G HA2 0.531 4.491 3.960 0.000 0.000 0.283 51 G HA3 0.531 4.491 3.960 0.000 0.000 0.283 51 G C -1.803 173.030 174.900 -0.112 0.000 1.309 51 G CA -1.004 44.027 45.100 -0.115 0.000 1.022 51 G HN 0.641 nan 8.290 nan 0.000 0.501 52 P HA 0.046 nan 4.420 nan 0.000 0.251 52 P C 1.066 178.308 177.300 -0.096 0.000 1.223 52 P CA 0.595 63.640 63.100 -0.091 0.000 0.796 52 P CB 0.296 31.950 31.700 -0.077 0.000 1.068 53 E N -0.037 120.105 120.200 -0.097 0.000 2.110 53 E HA -0.142 4.208 4.350 0.000 0.000 0.193 53 E C 1.210 177.724 176.600 -0.143 0.000 0.988 53 E CA 0.348 56.685 56.400 -0.105 0.000 0.804 53 E CB -0.884 28.761 29.700 -0.090 0.000 0.745 53 E HN 0.061 nan 8.360 nan 0.000 0.458 54 N N 2.230 120.842 118.700 -0.147 0.000 2.438 54 N HA -0.011 4.729 4.740 0.000 0.000 0.267 54 N C -1.574 173.790 175.510 -0.242 0.000 1.222 54 N CA -1.044 51.889 53.050 -0.195 0.000 0.930 54 N CB 1.127 39.541 38.487 -0.120 0.000 1.083 54 N HN 0.064 nan 8.380 nan 0.000 0.476 55 P HA 0.061 nan 4.420 nan 0.000 0.255 55 P C -0.644 176.489 177.300 -0.279 0.000 1.248 55 P CA 0.303 63.174 63.100 -0.382 0.000 0.807 55 P CB 0.108 31.521 31.700 -0.478 0.000 1.150 56 Y N 0.942 121.250 120.300 0.013 0.000 2.310 56 Y HA 0.535 5.085 4.550 0.000 0.000 0.326 56 Y C 0.870 176.810 175.900 0.066 0.000 1.151 56 Y CA -0.855 57.278 58.100 0.055 0.000 1.195 56 Y CB 0.502 39.003 38.460 0.069 0.000 1.210 56 Y HN -0.122 nan 8.280 nan 0.000 0.483 57 N N -0.327 118.537 118.700 0.273 0.000 2.331 57 N HA 0.568 5.308 4.740 0.000 0.000 0.280 57 N C -1.820 173.820 175.510 0.216 0.000 1.155 57 N CA -0.487 52.691 53.050 0.213 0.000 0.822 57 N CB 1.793 40.371 38.487 0.152 0.000 1.619 57 N HN 0.535 nan 8.380 nan 0.000 0.476 58 T N 2.526 117.215 114.554 0.224 0.000 2.881 58 T HA 0.521 4.872 4.350 0.000 0.000 0.290 58 T C -2.785 171.993 174.700 0.129 0.000 1.000 58 T CA -1.006 61.186 62.100 0.155 0.000 0.978 58 T CB 1.905 70.838 68.868 0.108 0.000 0.997 58 T HN 0.339 nan 8.240 nan 0.000 0.443 59 P HA 0.183 nan 4.420 nan 0.000 0.265 59 P C -0.714 176.618 177.300 0.053 0.000 1.187 59 P CA -0.349 62.814 63.100 0.104 0.000 0.766 59 P CB 0.335 32.085 31.700 0.083 0.000 0.820 60 V N 0.755 120.746 119.914 0.128 0.000 2.604 60 V HA 0.686 4.806 4.120 0.000 0.000 0.305 60 V C -0.820 175.412 176.094 0.231 0.000 1.043 60 V CA -0.904 61.449 62.300 0.088 0.000 0.888 60 V CB 1.791 33.653 31.823 0.066 0.000 0.995 60 V HN 0.390 nan 8.190 nan 0.000 0.429 61 F N 2.125 122.081 119.950 0.008 0.000 2.593 61 F HA 0.910 5.437 4.527 0.000 0.000 0.320 61 F C 0.104 175.939 175.800 0.058 0.000 1.060 61 F CA -0.446 57.584 58.000 0.051 0.000 0.940 61 F CB 2.210 41.241 39.000 0.052 0.000 1.268 61 F HN 0.936 nan 8.300 nan 0.000 0.475 62 A N 3.961 126.463 122.820 -0.530 0.000 2.365 62 A HA 0.819 5.139 4.320 0.000 0.000 0.318 62 A C -1.994 175.506 177.584 -0.139 0.000 1.091 62 A CA -0.594 51.308 52.037 -0.225 0.000 0.763 62 A CB 1.532 20.357 19.000 -0.291 0.000 1.248 62 A HN 0.642 nan 8.150 nan 0.000 0.442 63 I N 0.965 121.670 120.570 0.225 0.000 2.692 63 I HA 0.391 4.561 4.170 0.000 0.000 0.293 63 I C -0.280 175.887 176.117 0.083 0.000 1.200 63 I CA -0.587 60.831 61.300 0.198 0.000 1.036 63 I CB 1.893 40.010 38.000 0.196 0.000 1.258 63 I HN 0.632 nan 8.210 nan 0.000 0.421 70 K N 1.302 121.561 120.400 -0.235 0.000 2.159 70 K HA 0.052 4.372 4.320 0.000 0.000 0.154 70 K C -0.804 175.828 176.600 0.054 0.000 2.479 70 K CA -0.318 55.922 56.287 -0.078 0.000 1.260 70 K CB -0.459 31.997 32.500 -0.074 0.000 2.751 70 K HN 0.693 nan 8.250 nan 0.000 0.414 71 W N 3.071 124.363 121.300 -0.014 0.000 3.080 71 W HA -0.174 4.486 4.660 0.000 0.000 0.450 71 W C -0.383 176.127 176.519 -0.015 0.000 1.857 71 W CA -0.029 57.302 57.345 -0.023 0.000 0.459 71 W CB -0.225 29.219 29.460 -0.026 0.000 2.859 71 W HN 0.217 nan 8.180 nan 0.000 0.417 72 R N 2.670 123.345 120.500 0.293 0.000 2.599 72 R HA 0.387 4.727 4.340 0.000 0.000 0.295 72 R C -0.348 176.042 176.300 0.151 0.000 0.963 72 R CA -1.345 54.858 56.100 0.172 0.000 0.883 72 R CB 2.120 32.488 30.300 0.112 0.000 1.171 72 R HN 0.258 nan 8.270 nan 0.000 0.450 73 K N 3.256 123.723 120.400 0.111 0.000 2.285 73 K HA 0.214 4.535 4.320 0.000 0.000 0.286 73 K C -1.012 175.642 176.600 0.089 0.000 1.072 73 K CA -0.452 55.879 56.287 0.074 0.000 0.913 73 K CB 0.513 33.048 32.500 0.059 0.000 1.067 73 K HN 0.177 nan 8.250 nan 0.000 0.479 74 L N 5.299 126.577 121.223 0.092 0.000 2.298 74 L HA 0.322 4.662 4.340 0.000 0.000 0.284 74 L C -0.717 176.157 176.870 0.007 0.000 1.013 74 L CA -0.616 54.280 54.840 0.094 0.000 0.824 74 L CB 1.697 43.860 42.059 0.174 0.000 1.221 74 L HN 0.334 nan 8.230 nan 0.000 0.418 75 V N 2.284 122.131 119.914 -0.111 0.000 2.481 75 V HA 0.277 4.397 4.120 0.000 0.000 0.286 75 V C 0.060 175.948 176.094 -0.343 0.000 1.042 75 V CA -0.696 61.366 62.300 -0.396 0.000 0.928 75 V CB 1.677 32.947 31.823 -0.922 0.000 0.986 75 V HN 0.616 nan 8.190 nan 0.000 0.462 76 D N 3.520 123.749 120.400 -0.286 0.000 2.524 76 D HA 0.223 4.863 4.640 0.000 0.000 0.222 76 D C 0.448 176.686 176.300 -0.104 0.000 1.142 76 D CA -0.184 53.742 54.000 -0.123 0.000 0.973 76 D CB 0.214 40.983 40.800 -0.053 0.000 1.025 76 D HN 0.502 nan 8.370 nan 0.000 0.519 77 F N 1.527 121.535 119.950 0.097 0.000 2.769 77 F HA 0.129 4.656 4.527 0.000 0.000 0.304 77 F C 2.267 178.144 175.800 0.127 0.000 1.158 77 F CA -0.318 57.763 58.000 0.134 0.000 1.398 77 F CB 0.269 39.380 39.000 0.185 0.000 1.094 77 F HN 0.139 nan 8.300 nan 0.000 0.553 78 R N 0.401 121.032 120.500 0.218 0.000 2.112 78 R HA -0.196 4.144 4.340 0.000 0.000 0.242 78 R C 2.019 178.409 176.300 0.150 0.000 1.137 78 R CA 1.637 57.828 56.100 0.151 0.000 0.944 78 R CB -0.326 30.025 30.300 0.085 0.000 0.857 78 R HN 0.260 nan 8.270 nan 0.000 0.435 79 E N 0.582 120.871 120.200 0.147 0.000 2.106 79 E HA -0.159 4.191 4.350 0.000 0.000 0.192 79 E C 1.992 178.684 176.600 0.153 0.000 0.984 79 E CA 0.720 57.197 56.400 0.128 0.000 0.806 79 E CB -0.155 29.613 29.700 0.113 0.000 0.750 79 E HN 0.139 nan 8.360 nan 0.000 0.458 80 L N 1.909 123.272 121.223 0.233 0.000 2.056 80 L HA -0.119 4.221 4.340 0.000 0.000 0.207 80 L C 1.613 178.653 176.870 0.283 0.000 1.078 80 L CA 1.568 56.567 54.840 0.265 0.000 0.749 80 L CB -0.600 41.700 42.059 0.401 0.000 0.901 80 L HN -0.019 nan 8.230 nan 0.000 0.433 81 N N 0.235 119.102 118.700 0.279 0.000 2.104 81 N HA -0.216 4.524 4.740 0.000 0.000 0.190 81 N C 1.775 177.345 175.510 0.100 0.000 1.024 81 N CA 1.573 54.728 53.050 0.176 0.000 0.853 81 N CB -0.261 38.302 38.487 0.127 0.000 1.008 81 N HN 0.436 nan 8.380 nan 0.000 0.424 82 K N 0.673 121.128 120.400 0.091 0.000 2.113 82 K HA -0.081 4.239 4.320 0.000 0.000 0.208 82 K C 2.018 178.643 176.600 0.041 0.000 1.047 82 K CA 1.225 57.543 56.287 0.052 0.000 0.928 82 K CB -0.049 32.481 32.500 0.051 0.000 0.716 82 K HN 0.162 nan 8.250 nan 0.000 0.446 83 R N 0.275 120.811 120.500 0.060 0.000 2.246 83 R HA 0.001 4.341 4.340 0.000 0.000 0.199 83 R C 1.060 177.383 176.300 0.037 0.000 0.984 83 R CA 0.582 56.696 56.100 0.024 0.000 1.015 83 R CB 0.227 30.520 30.300 -0.012 0.000 0.930 83 R HN 0.206 nan 8.270 nan 0.000 0.475 84 T N -0.249 114.379 114.554 0.125 0.000 2.882 84 T HA 0.091 4.441 4.350 0.000 0.000 0.287 84 T C 0.339 175.006 174.700 -0.055 0.000 1.014 84 T CA -0.960 61.236 62.100 0.160 0.000 1.049 84 T CB 1.229 70.334 68.868 0.395 0.000 1.001 84 T HN 0.226 nan 8.240 nan 0.000 0.525 85 Q N 1.671 121.348 119.800 -0.205 0.000 2.524 85 Q HA 0.164 4.504 4.340 0.000 0.000 0.246 85 Q C -0.758 174.895 176.000 -0.578 0.000 1.063 85 Q CA -0.524 55.048 55.803 -0.385 0.000 0.945 85 Q CB 0.197 28.648 28.738 -0.479 0.000 1.292 85 Q HN 0.587 nan 8.270 nan 0.000 0.518 86 D N 0.560 120.702 120.400 -0.429 0.000 2.341 86 D HA 0.266 4.906 4.640 0.000 0.000 0.245 86 D C -0.763 175.202 176.300 -0.558 0.000 1.106 86 D CA 0.185 53.977 54.000 -0.346 0.000 0.905 86 D CB 0.434 41.153 40.800 -0.134 0.000 1.202 86 D HN 0.330 nan 8.370 nan 0.000 0.426 87 F N -0.102 119.809 119.950 -0.066 0.000 2.594 87 F HA 0.318 4.845 4.527 0.000 0.000 0.335 87 F C 0.581 176.437 175.800 0.094 0.000 1.058 87 F CA -1.206 56.782 58.000 -0.020 0.000 0.981 87 F CB 0.959 39.890 39.000 -0.115 0.000 1.289 87 F HN 0.259 nan 8.300 nan 0.000 0.490 88 W N 1.581 122.958 121.300 0.128 0.000 2.170 88 W HA 0.170 4.830 4.660 0.000 0.000 0.336 88 W C 0.005 176.551 176.519 0.045 0.000 1.283 88 W CA -0.522 56.855 57.345 0.055 0.000 1.224 88 W CB 0.791 30.273 29.460 0.037 0.000 1.132 88 W HN 0.444 nan 8.180 nan 0.000 0.571 89 E N 2.091 121.641 120.200 -1.084 0.000 2.558 89 E HA -0.078 4.272 4.350 0.000 0.000 0.255 89 E C 0.890 177.121 176.600 -0.616 0.000 0.968 89 E CA 0.222 56.073 56.400 -0.915 0.000 0.939 89 E CB 1.082 30.077 29.700 -1.174 0.000 0.921 89 E HN 0.329 nan 8.360 nan 0.000 0.477 90 V N 3.702 123.439 119.914 -0.295 0.000 2.233 90 V HA -0.217 3.903 4.120 0.000 0.000 0.247 90 V C 0.884 176.915 176.094 -0.104 0.000 1.050 90 V CA 1.612 63.826 62.300 -0.143 0.000 1.010 90 V CB -0.354 31.406 31.823 -0.105 0.000 0.637 90 V HN 0.609 nan 8.190 nan 0.000 0.444 91 Q N -1.624 118.110 119.800 -0.110 0.000 2.421 91 Q HA 0.382 4.722 4.340 0.000 0.000 0.280 91 Q C 0.331 176.296 176.000 -0.058 0.000 1.085 91 Q CA -0.649 55.136 55.803 -0.031 0.000 0.807 91 Q CB 2.453 31.225 28.738 0.056 0.000 1.405 91 Q HN 0.158 nan 8.270 nan 0.000 0.419 92 L N 0.290 121.514 121.223 0.002 0.000 2.270 92 L HA 0.277 4.617 4.340 0.000 0.000 0.210 92 L C 0.412 177.302 176.870 0.033 0.000 1.104 92 L CA 1.561 56.407 54.840 0.010 0.000 0.804 92 L CB 0.285 42.378 42.059 0.056 0.000 0.937 92 L HN 0.693 nan 8.230 nan 0.000 0.450 93 G N -1.431 107.409 108.800 0.067 0.000 2.623 93 G HA2 0.421 4.381 3.960 0.000 0.000 0.290 93 G HA3 0.421 4.381 3.960 0.000 0.000 0.290 93 G C -1.534 173.459 174.900 0.154 0.000 1.437 93 G CA -0.679 44.476 45.100 0.093 0.000 0.798 93 G HN -0.038 nan 8.290 nan 0.000 0.488 94 I N 1.298 121.980 120.570 0.185 0.000 2.499 94 I HA 0.309 4.479 4.170 0.000 0.000 0.296 94 I C -1.660 174.585 176.117 0.214 0.000 0.992 94 I CA -1.678 59.778 61.300 0.261 0.000 1.297 94 I CB 1.768 39.924 38.000 0.260 0.000 1.410 94 I HN 0.225 nan 8.210 nan 0.000 0.507 95 P HA 0.104 nan 4.420 nan 0.000 0.270 95 P C -0.916 176.414 177.300 0.050 0.000 1.223 95 P CA -0.044 63.113 63.100 0.095 0.000 0.785 95 P CB 0.372 32.063 31.700 -0.015 0.000 0.923 96 H N 1.706 120.649 119.070 -0.211 0.000 2.489 96 H HA 0.186 4.742 4.556 0.000 0.000 0.343 96 H C -1.785 173.194 175.328 -0.581 0.000 1.086 96 H CA -2.049 53.767 56.048 -0.387 0.000 1.198 96 H CB 1.919 31.449 29.762 -0.387 0.000 1.490 96 H HN 0.184 nan 8.280 nan 0.000 0.504 97 P HA -0.219 nan 4.420 nan 0.000 0.218 97 P C 1.182 178.032 177.300 -0.750 0.000 1.154 97 P CA 2.279 64.731 63.100 -1.080 0.000 0.872 97 P CB 0.039 30.632 31.700 -1.844 0.000 0.790 98 A N -0.692 121.705 122.820 -0.704 0.000 2.032 98 A HA -0.113 4.207 4.320 0.000 0.000 0.221 98 A C 2.398 180.137 177.584 0.259 0.000 1.165 98 A CA 2.053 54.110 52.037 0.033 0.000 0.645 98 A CB -1.669 17.560 19.000 0.381 0.000 0.807 98 A HN 0.343 nan 8.150 nan 0.000 0.453 99 G N -0.862 107.875 108.800 -0.105 0.000 2.539 99 G HA2 0.247 4.207 3.960 0.000 0.000 0.215 99 G HA3 0.247 4.207 3.960 0.000 0.000 0.215 99 G C 0.620 175.590 174.900 0.117 0.000 1.141 99 G CA -0.227 44.767 45.100 -0.177 0.000 0.806 99 G HN 0.415 nan 8.290 nan 0.000 0.533 100 L N 1.713 122.968 121.223 0.053 0.000 2.534 100 L HA 0.125 4.465 4.340 0.000 0.000 0.271 100 L C 0.362 177.350 176.870 0.195 0.000 1.178 100 L CA 0.032 54.894 54.840 0.037 0.000 0.907 100 L CB 0.479 42.402 42.059 -0.226 0.000 1.164 100 L HN 0.101 nan 8.230 nan 0.000 0.482 101 K N 3.516 124.041 120.400 0.208 0.000 2.258 101 K HA 0.193 4.513 4.320 0.000 0.000 0.264 101 K C -0.012 176.594 176.600 0.010 0.000 1.007 101 K CA -0.599 55.802 56.287 0.191 0.000 0.941 101 K CB 0.798 33.404 32.500 0.178 0.000 0.966 101 K HN 0.398 nan 8.250 nan 0.000 0.480 102 K N 2.519 122.941 120.400 0.037 0.000 2.249 102 K HA 0.091 4.411 4.320 0.000 0.000 0.280 102 K C -0.632 175.950 176.600 -0.031 0.000 1.033 102 K CA -0.090 56.179 56.287 -0.031 0.000 0.946 102 K CB 0.573 33.127 32.500 0.090 0.000 1.005 102 K HN 0.378 nan 8.250 nan 0.000 0.469 103 K N 3.184 123.546 120.400 -0.064 0.000 2.477 103 K HA 0.155 4.475 4.320 0.000 0.000 0.255 103 K C 0.295 176.862 176.600 -0.055 0.000 0.952 103 K CA -0.734 55.527 56.287 -0.044 0.000 0.826 103 K CB 1.730 34.206 32.500 -0.040 0.000 1.331 103 K HN 0.459 nan 8.250 nan 0.000 0.437 104 K N 0.987 121.353 120.400 -0.058 0.000 1.965 104 K HA -0.049 4.271 4.320 0.000 0.000 0.214 104 K C 0.469 177.000 176.600 -0.115 0.000 1.046 104 K CA 1.513 57.760 56.287 -0.067 0.000 0.944 104 K CB -0.020 32.445 32.500 -0.058 0.000 0.726 104 K HN 0.680 nan 8.250 nan 0.000 0.441 105 S N 0.028 115.590 115.700 -0.231 0.000 2.509 105 S HA 0.585 5.055 4.470 0.000 0.000 0.297 105 S C -0.711 173.647 174.600 -0.402 0.000 1.118 105 S CA -1.054 56.899 58.200 -0.412 0.000 1.074 105 S CB 2.333 65.061 63.200 -0.786 0.000 1.038 105 S HN 0.008 nan 8.310 nan 0.000 0.498 106 V N 2.125 121.966 119.914 -0.121 0.000 2.711 106 V HA 0.547 4.667 4.120 0.000 0.000 0.304 106 V C -0.611 175.637 176.094 0.256 0.000 1.097 106 V CA -0.393 61.969 62.300 0.103 0.000 0.906 106 V CB 2.295 34.183 31.823 0.108 0.000 1.015 106 V HN 1.088 nan 8.190 nan 0.000 0.427 107 T N 3.908 118.619 114.554 0.261 0.000 2.841 107 T HA 0.629 4.979 4.350 0.000 0.000 0.283 107 T C -0.580 174.139 174.700 0.031 0.000 1.000 107 T CA -0.441 61.767 62.100 0.179 0.000 0.977 107 T CB 1.998 70.971 68.868 0.176 0.000 0.979 107 T HN 0.327 nan 8.240 nan 0.000 0.446 108 V N 4.422 124.309 119.914 -0.045 0.000 2.472 108 V HA 0.534 4.654 4.120 0.000 0.000 0.290 108 V C -0.450 175.646 176.094 0.002 0.000 1.037 108 V CA -0.648 61.623 62.300 -0.048 0.000 0.908 108 V CB 1.241 32.945 31.823 -0.198 0.000 0.985 108 V HN 0.673 nan 8.190 nan 0.000 0.454 109 L N 5.369 126.575 121.223 -0.028 0.000 2.415 109 L HA 0.474 4.814 4.340 0.000 0.000 0.268 109 L C -0.898 175.938 176.870 -0.057 0.000 0.984 109 L CA -0.651 54.168 54.840 -0.036 0.000 0.853 109 L CB 1.913 43.938 42.059 -0.057 0.000 1.215 109 L HN 0.702 nan 8.230 nan 0.000 0.419 110 D N 3.377 123.767 120.400 -0.016 0.000 2.198 110 D HA 0.283 4.923 4.640 0.000 0.000 0.245 110 D C -0.189 176.103 176.300 -0.013 0.000 1.079 110 D CA -0.427 53.561 54.000 -0.020 0.000 0.854 110 D CB 2.375 43.178 40.800 0.005 0.000 1.148 110 D HN 0.033 nan 8.370 nan 0.000 0.456 111 V N 2.059 121.969 119.914 -0.007 0.000 2.530 111 V HA 0.434 4.554 4.120 0.000 0.000 0.282 111 V C 1.384 177.478 176.094 0.001 0.000 1.048 111 V CA -0.439 61.880 62.300 0.032 0.000 0.997 111 V CB 1.050 32.958 31.823 0.142 0.000 0.987 111 V HN 0.723 nan 8.190 nan 0.000 0.477 112 G N 2.557 111.365 108.800 0.014 0.000 2.403 112 G HA2 0.324 4.284 3.960 0.000 0.000 0.259 112 G HA3 0.324 4.284 3.960 0.000 0.000 0.259 112 G C 0.009 174.915 174.900 0.011 0.000 1.244 112 G CA -0.336 44.761 45.100 -0.004 0.000 0.849 112 G HN 0.884 nan 8.290 nan 0.000 0.532 113 D N 0.835 121.211 120.400 -0.039 0.000 2.779 113 D HA -0.252 4.388 4.640 0.000 0.000 0.223 113 D C 1.661 177.987 176.300 0.043 0.000 1.227 113 D CA 0.868 54.839 54.000 -0.048 0.000 0.653 113 D CB -0.851 39.964 40.800 0.025 0.000 0.973 113 D HN 0.636 nan 8.370 nan 0.000 0.402 114 A N -0.076 122.719 122.820 -0.041 0.000 1.917 114 A HA -0.250 4.070 4.320 0.000 0.000 0.219 114 A C 1.949 179.756 177.584 0.371 0.000 1.182 114 A CA 1.432 53.528 52.037 0.099 0.000 0.633 114 A CB -0.612 18.139 19.000 -0.415 0.000 0.819 114 A HN 0.636 nan 8.150 nan 0.000 0.448 115 Y N -2.539 117.818 120.300 0.095 0.000 2.184 115 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 115 Y C 2.144 178.319 175.900 0.458 0.000 1.129 115 Y CA 0.501 58.756 58.100 0.258 0.000 1.144 115 Y CB -0.164 38.403 38.460 0.177 0.000 0.995 115 Y HN 0.313 nan 8.280 nan 0.000 0.513 116 F N -0.242 119.888 119.950 0.300 0.000 2.604 116 F HA -0.081 4.446 4.527 0.000 0.000 0.298 116 F C 1.840 177.753 175.800 0.188 0.000 1.131 116 F CA 0.420 58.559 58.000 0.233 0.000 1.457 116 F CB -0.739 38.377 39.000 0.193 0.000 1.095 116 F HN -0.168 nan 8.300 nan 0.000 0.574 117 S N -0.371 115.555 115.700 0.376 0.000 2.679 117 S HA 0.272 4.742 4.470 0.000 0.000 0.233 117 S C 0.192 174.927 174.600 0.226 0.000 0.951 117 S CA 0.039 58.393 58.200 0.257 0.000 0.973 117 S CB -0.124 63.210 63.200 0.223 0.000 0.778 117 S HN -0.111 nan 8.310 nan 0.000 0.477 118 V N 3.617 123.677 119.914 0.244 0.000 2.733 118 V HA 0.419 4.539 4.120 0.000 0.000 0.306 118 V C -2.556 173.624 176.094 0.143 0.000 1.084 118 V CA -2.148 60.259 62.300 0.178 0.000 0.905 118 V CB 2.633 34.576 31.823 0.200 0.000 1.010 118 V HN 0.042 nan 8.190 nan 0.000 0.424 119 P HA 0.319 nan 4.420 nan 0.000 0.277 119 P C -0.910 176.432 177.300 0.070 0.000 1.240 119 P CA -0.381 62.769 63.100 0.083 0.000 0.798 119 P CB 1.724 33.468 31.700 0.075 0.000 0.979 120 L N 2.150 123.407 121.223 0.056 0.000 2.360 120 L HA 0.396 4.736 4.340 0.000 0.000 0.271 120 L C -0.005 176.904 176.870 0.065 0.000 1.057 120 L CA -0.461 54.399 54.840 0.033 0.000 0.803 120 L CB 0.381 42.433 42.059 -0.011 0.000 1.207 120 L HN 0.286 nan 8.230 nan 0.000 0.445 121 D N 1.943 122.394 120.400 0.086 0.000 2.412 121 D HA -0.029 4.611 4.640 0.000 0.000 0.257 121 D C 1.122 177.503 176.300 0.135 0.000 1.217 121 D CA 0.646 54.717 54.000 0.117 0.000 0.897 121 D CB 0.691 41.578 40.800 0.145 0.000 1.132 121 D HN 0.691 nan 8.370 nan 0.000 0.493 122 E N 2.596 122.852 120.200 0.093 0.000 2.113 122 E HA -0.305 4.045 4.350 0.000 0.000 0.210 122 E C 0.890 177.532 176.600 0.070 0.000 1.040 122 E CA 2.016 58.456 56.400 0.067 0.000 0.847 122 E CB 0.178 29.907 29.700 0.049 0.000 0.755 122 E HN 0.626 nan 8.360 nan 0.000 0.459 123 D N -0.903 119.556 120.400 0.099 0.000 2.263 123 D HA -0.156 4.484 4.640 0.000 0.000 0.208 123 D C 1.507 177.889 176.300 0.136 0.000 0.971 123 D CA 0.732 54.791 54.000 0.098 0.000 0.867 123 D CB -0.124 40.753 40.800 0.130 0.000 0.929 123 D HN 0.249 nan 8.370 nan 0.000 0.492 124 F N 1.201 121.187 119.950 0.060 0.000 2.619 124 F HA 0.119 4.646 4.527 0.000 0.000 0.293 124 F C 2.216 178.021 175.800 0.009 0.000 1.119 124 F CA 0.023 58.108 58.000 0.141 0.000 1.445 124 F CB 0.265 39.350 39.000 0.142 0.000 1.119 124 F HN -0.292 nan 8.300 nan 0.000 0.573 125 R N 1.134 121.661 120.500 0.046 0.000 2.117 125 R HA -0.229 4.111 4.340 0.000 0.000 0.243 125 R C 2.261 178.493 176.300 -0.113 0.000 1.143 125 R CA 1.953 58.049 56.100 -0.006 0.000 0.968 125 R CB -0.570 29.746 30.300 0.027 0.000 0.863 125 R HN 0.385 nan 8.270 nan 0.000 0.444 126 K N 0.011 120.269 120.400 -0.236 0.000 2.127 126 K HA -0.228 4.092 4.320 0.000 0.000 0.208 126 K C 1.340 177.796 176.600 -0.239 0.000 1.047 126 K CA 1.922 58.061 56.287 -0.247 0.000 0.927 126 K CB -0.477 31.820 32.500 -0.338 0.000 0.716 126 K HN 0.220 nan 8.250 nan 0.000 0.450 127 Y N 2.313 122.391 120.300 -0.370 0.000 2.457 127 Y HA -0.051 4.499 4.550 0.000 0.000 0.292 127 Y C 2.353 178.110 175.900 -0.237 0.000 1.125 127 Y CA 1.263 59.015 58.100 -0.580 0.000 1.254 127 Y CB -0.518 37.294 38.460 -1.080 0.000 1.012 127 Y HN 0.338 nan 8.280 nan 0.000 0.555 128 T N -1.704 112.854 114.554 0.007 0.000 3.317 128 T HA 0.397 4.747 4.350 0.000 0.000 0.250 128 T C 0.819 175.782 174.700 0.439 0.000 1.106 128 T CA 0.032 62.278 62.100 0.244 0.000 0.986 128 T CB -0.874 68.114 68.868 0.200 0.000 1.010 128 T HN 0.222 nan 8.240 nan 0.000 0.560 129 A N 1.716 124.710 122.820 0.289 0.000 2.531 129 A HA 0.544 4.864 4.320 0.000 0.000 0.236 129 A C -0.049 177.753 177.584 0.363 0.000 1.062 129 A CA -0.437 51.741 52.037 0.236 0.000 0.760 129 A CB -0.452 18.646 19.000 0.164 0.000 0.995 129 A HN 0.875 nan 8.150 nan 0.000 0.501 130 F N -1.102 118.948 119.950 0.167 0.000 2.668 130 F HA 0.747 5.274 4.527 0.000 0.000 0.309 130 F C -0.553 175.321 175.800 0.124 0.000 1.117 130 F CA -0.771 57.311 58.000 0.136 0.000 0.951 130 F CB 1.273 40.351 39.000 0.131 0.000 1.323 130 F HN 0.390 nan 8.300 nan 0.000 0.451 131 T N 2.775 117.457 114.554 0.213 0.000 2.848 131 T HA 0.592 4.942 4.350 0.000 0.000 0.285 131 T C -0.469 174.341 174.700 0.185 0.000 0.995 131 T CA -0.440 61.715 62.100 0.091 0.000 0.970 131 T CB 1.559 70.455 68.868 0.046 0.000 0.976 131 T HN 0.652 nan 8.240 nan 0.000 0.441 132 I N 5.481 126.144 120.570 0.155 0.000 2.337 132 I HA 0.253 4.423 4.170 0.000 0.000 0.291 132 I C -1.881 174.273 176.117 0.062 0.000 1.046 132 I CA -2.168 59.212 61.300 0.134 0.000 1.324 132 I CB 0.690 38.770 38.000 0.134 0.000 1.409 132 I HN 0.312 nan 8.210 nan 0.000 0.494 133 P HA 0.093 nan 4.420 nan 0.000 0.274 133 P C -0.349 176.946 177.300 -0.010 0.000 1.231 133 P CA -0.378 62.729 63.100 0.011 0.000 0.790 133 P CB 0.995 32.696 31.700 0.002 0.000 0.951 134 S N 1.990 117.676 115.700 -0.024 0.000 2.603 134 S HA 0.293 4.763 4.470 0.000 0.000 0.268 134 S C 0.614 175.191 174.600 -0.038 0.000 1.317 134 S CA -0.764 57.418 58.200 -0.030 0.000 1.012 134 S CB -0.168 63.013 63.200 -0.033 0.000 0.926 134 S HN 0.309 nan 8.310 nan 0.000 0.539 135 I N 2.765 123.313 120.570 -0.036 0.000 2.741 135 I HA -0.065 4.105 4.170 0.000 0.000 0.288 135 I C 0.613 176.703 176.117 -0.045 0.000 1.192 135 I CA 0.360 61.637 61.300 -0.038 0.000 1.426 135 I CB -0.577 37.404 38.000 -0.031 0.000 1.367 135 I HN 0.726 nan 8.210 nan 0.000 0.563 136 N N 4.866 123.532 118.700 -0.055 0.000 2.714 136 N HA -0.249 4.491 4.740 0.000 0.000 0.250 136 N C 0.109 175.571 175.510 -0.080 0.000 1.117 136 N CA 0.949 53.957 53.050 -0.070 0.000 0.719 136 N CB -1.400 37.056 38.487 -0.052 0.000 1.081 136 N HN 0.772 nan 8.380 nan 0.000 0.557 137 N N -0.156 118.496 118.700 -0.080 0.000 2.693 137 N HA -0.212 4.528 4.740 0.000 0.000 0.250 137 N C 0.800 176.275 175.510 -0.059 0.000 1.033 137 N CA 1.274 54.280 53.050 -0.073 0.000 0.747 137 N CB -0.202 38.225 38.487 -0.099 0.000 0.964 137 N HN 0.492 nan 8.380 nan 0.000 0.540 138 E N -1.230 118.940 120.200 -0.049 0.000 2.208 138 E HA -0.028 4.323 4.350 0.000 0.000 0.193 138 E C 0.957 177.535 176.600 -0.037 0.000 0.988 138 E CA 1.438 57.814 56.400 -0.041 0.000 0.828 138 E CB 0.163 29.842 29.700 -0.036 0.000 0.763 138 E HN 0.690 nan 8.360 nan 0.000 0.478 139 T N -1.444 113.087 114.554 -0.037 0.000 2.901 139 T HA 0.470 4.821 4.350 0.000 0.000 0.293 139 T C -2.937 171.741 174.700 -0.038 0.000 1.084 139 T CA -2.358 59.721 62.100 -0.036 0.000 1.008 139 T CB 1.790 70.638 68.868 -0.034 0.000 1.170 139 T HN -0.332 nan 8.240 nan 0.000 0.509 140 P HA 0.248 nan 4.420 nan 0.000 0.260 140 P C 0.711 177.984 177.300 -0.045 0.000 1.172 140 P CA 0.299 63.373 63.100 -0.044 0.000 0.760 140 P CB -0.087 31.583 31.700 -0.050 0.000 0.773 141 G N 2.968 111.744 108.800 -0.040 0.000 2.684 141 G HA2 0.293 4.253 3.960 0.000 0.000 0.255 141 G HA3 0.293 4.253 3.960 0.000 0.000 0.255 141 G C -0.247 174.618 174.900 -0.058 0.000 1.219 141 G CA -0.656 44.423 45.100 -0.033 0.000 0.901 141 G HN 0.426 nan 8.290 nan 0.000 0.548 142 I N 0.535 121.076 120.570 -0.047 0.000 2.395 142 I HA 0.288 4.458 4.170 0.000 0.000 0.289 142 I C 0.480 176.505 176.117 -0.154 0.000 1.023 142 I CA -0.235 61.002 61.300 -0.103 0.000 1.350 142 I CB 1.051 39.034 38.000 -0.027 0.000 1.409 142 I HN 0.143 nan 8.210 nan 0.000 0.507 143 R N 6.054 126.368 120.500 -0.309 0.000 2.445 143 R HA 0.560 4.900 4.340 0.000 0.000 0.308 143 R C -1.392 174.557 176.300 -0.587 0.000 0.961 143 R CA -0.829 55.063 56.100 -0.346 0.000 0.862 143 R CB 1.833 31.982 30.300 -0.252 0.000 1.144 143 R HN 0.502 nan 8.270 nan 0.000 0.447 144 Y N 0.418 120.349 120.300 -0.616 0.000 2.634 144 Y HA 0.297 4.847 4.550 0.000 0.000 0.340 144 Y C -0.099 175.451 175.900 -0.582 0.000 1.058 144 Y CA -0.714 56.990 58.100 -0.660 0.000 1.081 144 Y CB 2.570 40.501 38.460 -0.881 0.000 1.295 144 Y HN 0.455 nan 8.280 nan 0.000 0.487 145 Q N 0.055 119.821 119.800 -0.058 0.000 2.391 145 Q HA 0.435 4.775 4.340 0.000 0.000 0.279 145 Q C -2.238 173.845 176.000 0.137 0.000 1.028 145 Q CA -1.050 54.814 55.803 0.102 0.000 0.836 145 Q CB 1.775 30.541 28.738 0.046 0.000 1.414 145 Q HN 0.638 nan 8.270 nan 0.000 0.397 146 Y N 1.823 122.221 120.300 0.163 0.000 2.411 146 Y HA 0.147 4.697 4.550 0.000 0.000 0.333 146 Y C 1.004 176.905 175.900 0.002 0.000 1.186 146 Y CA 0.361 58.498 58.100 0.063 0.000 1.381 146 Y CB 0.828 39.298 38.460 0.017 0.000 1.273 146 Y HN 0.725 nan 8.280 nan 0.000 0.546 147 N N 1.246 120.001 118.700 0.091 0.000 2.322 147 N HA 0.046 4.786 4.740 0.000 0.000 0.181 147 N C -0.255 175.299 175.510 0.073 0.000 1.088 147 N CA 0.450 53.537 53.050 0.062 0.000 0.885 147 N CB 0.654 39.156 38.487 0.026 0.000 1.013 147 N HN 0.378 nan 8.380 nan 0.000 0.472 148 V N -1.973 118.000 119.914 0.099 0.000 3.113 148 V HA 0.512 4.632 4.120 0.000 0.000 0.316 148 V C 0.156 176.304 176.094 0.090 0.000 1.125 148 V CA -1.212 61.147 62.300 0.100 0.000 1.026 148 V CB 1.460 33.336 31.823 0.088 0.000 1.080 148 V HN -0.128 nan 8.190 nan 0.000 0.444 149 L N 2.743 124.031 121.223 0.108 0.000 2.562 149 L HA 0.283 4.623 4.340 0.000 0.000 0.271 149 L C -2.147 174.759 176.870 0.061 0.000 1.167 149 L CA -0.992 53.870 54.840 0.036 0.000 0.917 149 L CB -0.010 42.069 42.059 0.033 0.000 1.187 149 L HN 0.513 nan 8.230 nan 0.000 0.482 150 P HA 0.123 nan 4.420 nan 0.000 0.277 150 P C -0.739 176.643 177.300 0.138 0.000 1.240 150 P CA -0.681 62.236 63.100 -0.305 0.000 0.798 150 P CB 0.621 31.754 31.700 -0.944 0.000 0.979 151 Q N 1.034 121.088 119.800 0.423 0.000 2.311 151 Q HA 0.392 4.732 4.340 0.000 0.000 0.272 151 Q C 1.351 177.566 176.000 0.359 0.000 1.012 151 Q CA 1.793 57.827 55.803 0.386 0.000 0.891 151 Q CB -0.567 28.351 28.738 0.300 0.000 1.201 151 Q HN 0.788 nan 8.270 nan 0.000 0.391 152 G N 2.460 111.428 108.800 0.280 0.000 2.179 152 G HA2 -0.281 3.680 3.960 0.000 0.000 0.260 152 G HA3 -0.281 3.680 3.960 0.000 0.000 0.260 152 G C -0.553 174.477 174.900 0.217 0.000 0.977 152 G CA 0.103 45.367 45.100 0.274 0.000 0.641 152 G HN 0.630 nan 8.290 nan 0.000 0.533 153 W N 1.884 123.055 121.300 -0.215 0.000 2.287 153 W HA 0.607 5.267 4.660 0.000 0.000 0.313 153 W C 1.360 177.720 176.519 -0.264 0.000 1.267 153 W CA -0.570 56.520 57.345 -0.425 0.000 1.201 153 W CB 0.826 29.860 29.460 -0.710 0.000 1.196 153 W HN 0.105 nan 8.180 nan 0.000 0.536 154 K N 2.834 122.765 120.400 -0.781 0.000 2.107 154 K HA -0.211 4.109 4.320 0.000 0.000 0.211 154 K C 1.700 177.689 176.600 -1.019 0.000 1.049 154 K CA 2.184 58.046 56.287 -0.708 0.000 0.927 154 K CB -0.548 31.659 32.500 -0.487 0.000 0.714 154 K HN 0.736 nan 8.250 nan 0.000 0.452 155 G N -1.109 106.458 108.800 -2.055 0.000 3.042 155 G HA2 -0.024 3.936 3.960 0.000 0.000 0.212 155 G HA3 -0.024 3.936 3.960 0.000 0.000 0.212 155 G C 1.105 175.261 174.900 -1.241 0.000 1.166 155 G CA 0.143 43.882 45.100 -2.268 0.000 0.767 155 G HN 0.234 nan 8.290 nan 0.000 0.546 156 S N 1.856 117.087 115.700 -0.780 0.000 2.356 156 S HA -0.077 4.393 4.470 0.000 0.000 0.223 156 S C -0.011 174.263 174.600 -0.544 0.000 1.032 156 S CA 1.390 59.194 58.200 -0.660 0.000 1.005 156 S CB -0.717 61.769 63.200 -1.190 0.000 0.867 156 S HN 0.294 nan 8.310 nan 0.000 0.449 157 P HA -0.001 nan 4.420 nan 0.000 0.216 157 P C 1.412 178.659 177.300 -0.089 0.000 1.153 157 P CA 1.424 64.476 63.100 -0.080 0.000 0.848 157 P CB -0.123 31.518 31.700 -0.098 0.000 0.787 158 A N -0.816 121.839 122.820 -0.275 0.000 1.855 158 A HA -0.151 4.170 4.320 0.000 0.000 0.215 158 A C 2.138 179.625 177.584 -0.161 0.000 1.191 158 A CA 1.470 53.370 52.037 -0.228 0.000 0.613 158 A CB -1.639 17.134 19.000 -0.377 0.000 0.829 158 A HN 0.047 nan 8.150 nan 0.000 0.442 159 I N -1.385 119.025 120.570 -0.267 0.000 2.208 159 I HA -0.223 3.947 4.170 0.000 0.000 0.245 159 I C 2.222 178.329 176.117 -0.018 0.000 1.097 159 I CA 1.414 62.636 61.300 -0.129 0.000 1.363 159 I CB -0.522 37.411 38.000 -0.112 0.000 1.051 159 I HN 0.483 nan 8.210 nan 0.000 0.413 160 F N 1.025 120.926 119.950 -0.082 0.000 2.046 160 F HA -0.341 4.186 4.527 0.000 0.000 0.297 160 F C 2.751 178.547 175.800 -0.007 0.000 1.123 160 F CA 2.306 60.314 58.000 0.014 0.000 1.199 160 F CB -0.591 38.495 39.000 0.143 0.000 0.972 160 F HN 0.119 nan 8.300 nan 0.000 0.474 161 Q N -0.098 119.853 119.800 0.251 0.000 2.062 161 Q HA -0.300 4.040 4.340 0.000 0.000 0.209 161 Q C 2.425 178.391 176.000 -0.058 0.000 0.996 161 Q CA 2.573 58.445 55.803 0.114 0.000 0.859 161 Q CB -0.680 28.120 28.738 0.103 0.000 0.920 161 Q HN 0.489 nan 8.270 nan 0.000 0.415 162 S N -0.549 115.122 115.700 -0.048 0.000 2.365 162 S HA -0.202 4.268 4.470 0.000 0.000 0.225 162 S C 2.029 176.548 174.600 -0.136 0.000 1.039 162 S CA 1.789 59.950 58.200 -0.064 0.000 1.033 162 S CB -0.418 62.761 63.200 -0.035 0.000 0.887 162 S HN 0.567 nan 8.310 nan 0.000 0.447 163 S N 1.281 116.862 115.700 -0.197 0.000 2.351 163 S HA -0.160 4.310 4.470 0.000 0.000 0.220 163 S C 1.881 176.282 174.600 -0.332 0.000 1.035 163 S CA 1.832 59.878 58.200 -0.257 0.000 1.031 163 S CB -0.582 62.447 63.200 -0.285 0.000 0.928 163 S HN 0.629 nan 8.310 nan 0.000 0.433 164 M N 2.005 121.323 119.600 -0.470 0.000 2.149 164 M HA -0.113 4.367 4.480 0.000 0.000 0.261 164 M C 1.876 178.037 176.300 -0.232 0.000 1.064 164 M CA 1.629 56.690 55.300 -0.397 0.000 1.102 164 M CB -1.344 30.985 32.600 -0.452 0.000 1.369 164 M HN 0.209 nan 8.290 nan 0.000 0.408 165 T N 0.675 115.123 114.554 -0.177 0.000 2.614 165 T HA -0.162 4.188 4.350 0.000 0.000 0.263 165 T C 1.787 176.404 174.700 -0.138 0.000 1.055 165 T CA 1.914 63.945 62.100 -0.114 0.000 1.162 165 T CB -0.229 68.598 68.868 -0.069 0.000 0.863 165 T HN 0.436 nan 8.240 nan 0.000 0.414 166 K N 0.389 120.688 120.400 -0.167 0.000 2.089 166 K HA -0.116 4.205 4.320 0.000 0.000 0.210 166 K C 2.231 178.657 176.600 -0.290 0.000 1.048 166 K CA 1.462 57.629 56.287 -0.200 0.000 0.926 166 K CB -0.439 31.932 32.500 -0.215 0.000 0.714 166 K HN 0.355 nan 8.250 nan 0.000 0.448 167 I N 0.854 121.199 120.570 -0.375 0.000 2.252 167 I HA -0.283 3.887 4.170 0.000 0.000 0.245 167 I C 2.154 178.158 176.117 -0.189 0.000 1.102 167 I CA 1.158 62.146 61.300 -0.520 0.000 1.385 167 I CB -0.166 37.529 38.000 -0.510 0.000 1.064 167 I HN 0.128 nan 8.210 nan 0.000 0.414 168 L N 0.332 121.493 121.223 -0.103 0.000 2.201 168 L HA -0.187 4.153 4.340 0.000 0.000 0.212 168 L C 2.500 179.408 176.870 0.063 0.000 1.105 168 L CA 0.966 55.818 54.840 0.019 0.000 0.775 168 L CB -0.570 41.464 42.059 -0.041 0.000 0.913 168 L HN 0.314 nan 8.230 nan 0.000 0.440 169 E N 0.984 121.180 120.200 -0.007 0.000 2.068 169 E HA -0.264 4.086 4.350 0.000 0.000 0.207 169 E C -0.613 176.000 176.600 0.022 0.000 1.032 169 E CA 2.321 58.718 56.400 -0.004 0.000 0.839 169 E CB -0.786 28.890 29.700 -0.039 0.000 0.758 169 E HN 0.302 nan 8.360 nan 0.000 0.457 170 P HA -0.172 nan 4.420 nan 0.000 0.217 170 P C 1.412 178.688 177.300 -0.040 0.000 1.150 170 P CA 1.170 64.268 63.100 -0.004 0.000 0.832 170 P CB -0.332 31.381 31.700 0.021 0.000 0.787 171 F N 1.537 121.372 119.950 -0.192 0.000 2.134 171 F HA -0.138 4.389 4.527 0.000 0.000 0.299 171 F C 2.505 178.245 175.800 -0.101 0.000 1.097 171 F CA 1.504 59.383 58.000 -0.203 0.000 1.264 171 F CB -0.448 38.433 39.000 -0.198 0.000 1.001 171 F HN -0.267 nan 8.300 nan 0.000 0.479 172 R N 0.191 120.812 120.500 0.200 0.000 2.073 172 R HA -0.157 4.183 4.340 0.000 0.000 0.234 172 R C 2.297 178.600 176.300 0.004 0.000 1.134 172 R CA 1.670 57.837 56.100 0.112 0.000 0.952 172 R CB -0.402 29.938 30.300 0.068 0.000 0.850 172 R HN 0.260 nan 8.270 nan 0.000 0.433 173 K N 0.328 120.714 120.400 -0.022 0.000 2.026 173 K HA -0.145 4.175 4.320 0.000 0.000 0.208 173 K C 2.157 178.702 176.600 -0.092 0.000 1.048 173 K CA 1.160 57.419 56.287 -0.048 0.000 0.929 173 K CB 0.007 32.483 32.500 -0.040 0.000 0.713 173 K HN 0.146 nan 8.250 nan 0.000 0.439 174 Q N 0.327 120.032 119.800 -0.158 0.000 2.291 174 Q HA -0.037 4.303 4.340 0.000 0.000 0.205 174 Q C 0.059 175.899 176.000 -0.267 0.000 0.970 174 Q CA 0.884 56.552 55.803 -0.225 0.000 0.876 174 Q CB 0.116 28.668 28.738 -0.312 0.000 0.935 174 Q HN 0.301 nan 8.270 nan 0.000 0.455 175 N N 0.311 118.851 118.700 -0.266 0.000 2.733 175 N HA 0.137 4.878 4.740 0.000 0.000 0.271 175 N C -2.262 173.219 175.510 -0.048 0.000 1.720 175 N CA -0.899 52.031 53.050 -0.200 0.000 0.803 175 N CB 1.362 39.633 38.487 -0.360 0.000 1.208 175 N HN 0.038 nan 8.380 nan 0.000 0.498 176 P HA -0.070 nan 4.420 nan 0.000 0.237 176 P C 0.888 178.193 177.300 0.008 0.000 1.178 176 P CA 0.771 63.866 63.100 -0.008 0.000 0.766 176 P CB 0.614 32.304 31.700 -0.017 0.000 0.876 177 D N 0.435 120.841 120.400 0.011 0.000 2.077 177 D HA -0.108 4.533 4.640 0.000 0.000 0.196 177 D C 0.787 177.120 176.300 0.056 0.000 0.986 177 D CA 0.646 54.664 54.000 0.029 0.000 0.829 177 D CB -0.538 40.279 40.800 0.029 0.000 0.983 177 D HN -0.096 nan 8.370 nan 0.000 0.453 178 I N 1.977 122.599 120.570 0.087 0.000 2.668 178 I HA -0.044 4.126 4.170 0.000 0.000 0.285 178 I C 0.095 176.272 176.117 0.100 0.000 1.168 178 I CA -0.062 61.318 61.300 0.134 0.000 1.424 178 I CB 0.354 38.495 38.000 0.234 0.000 1.377 178 I HN -0.136 nan 8.210 nan 0.000 0.560 179 V N 8.747 128.713 119.914 0.087 0.000 2.408 179 V HA 0.279 4.399 4.120 0.000 0.000 0.267 179 V C 0.494 176.619 176.094 0.051 0.000 1.047 179 V CA -0.303 62.019 62.300 0.036 0.000 0.937 179 V CB 1.037 32.895 31.823 0.058 0.000 0.999 179 V HN 0.414 nan 8.190 nan 0.000 0.472 180 I N 5.462 126.017 120.570 -0.025 0.000 2.378 180 I HA 0.404 4.574 4.170 0.000 0.000 0.291 180 I C -0.993 175.072 176.117 -0.087 0.000 0.992 180 I CA -0.597 60.695 61.300 -0.013 0.000 1.154 180 I CB 1.650 39.626 38.000 -0.040 0.000 1.315 180 I HN 0.479 nan 8.210 nan 0.000 0.448 181 Y N 5.046 125.347 120.300 0.002 0.000 2.335 181 Y HA 0.320 4.870 4.550 0.000 0.000 0.339 181 Y C 0.167 176.044 175.900 -0.039 0.000 0.987 181 Y CA -0.330 57.786 58.100 0.027 0.000 1.140 181 Y CB 1.319 39.848 38.460 0.116 0.000 1.173 181 Y HN 0.444 nan 8.280 nan 0.000 0.486 182 Q N 3.464 123.340 119.800 0.127 0.000 2.296 182 Q HA 0.282 4.622 4.340 0.000 0.000 0.257 182 Q C -1.706 174.425 176.000 0.219 0.000 0.942 182 Q CA -0.601 55.252 55.803 0.084 0.000 0.939 182 Q CB 1.291 30.064 28.738 0.058 0.000 1.198 182 Q HN 0.682 nan 8.270 nan 0.000 0.429 183 Y N 4.805 125.100 120.300 -0.009 0.000 2.298 183 Y HA 0.188 4.738 4.550 0.000 0.000 0.322 183 Y C -0.189 175.739 175.900 0.046 0.000 1.138 183 Y CA -0.404 57.759 58.100 0.104 0.000 1.127 183 Y CB 0.524 39.167 38.460 0.305 0.000 1.178 183 Y HN 0.850 nan 8.280 nan 0.000 0.428 184 M N 1.488 120.868 119.600 -0.366 0.000 7.319 184 M HA -0.429 4.052 4.480 0.000 0.000 0.213 184 M C 0.584 176.734 176.300 -0.251 0.000 0.480 184 M CA 2.011 57.094 55.300 -0.362 0.000 1.311 184 M CB -0.932 31.376 32.600 -0.485 0.000 0.421 184 M HN 0.651 nan 8.290 nan 0.000 0.606 185 D N 0.856 121.062 120.400 -0.323 0.000 2.149 185 D HA -0.040 4.600 4.640 0.000 0.000 0.198 185 D C 0.293 176.533 176.300 -0.100 0.000 0.990 185 D CA 1.457 55.291 54.000 -0.276 0.000 0.839 185 D CB -0.415 40.237 40.800 -0.246 0.000 0.948 185 D HN 0.373 nan 8.370 nan 0.000 0.460 186 D N -0.082 120.258 120.400 -0.100 0.000 2.371 186 D HA 0.330 4.970 4.640 0.000 0.000 0.242 186 D C -0.093 175.968 176.300 -0.400 0.000 1.218 186 D CA -0.179 53.684 54.000 -0.228 0.000 0.945 186 D CB 1.232 41.888 40.800 -0.241 0.000 1.137 186 D HN -0.117 nan 8.370 nan 0.000 0.464 187 L N 1.149 122.030 121.223 -0.569 0.000 2.580 187 L HA 0.253 4.593 4.340 0.000 0.000 0.266 187 L C -1.723 174.870 176.870 -0.461 0.000 0.955 187 L CA -0.515 54.053 54.840 -0.454 0.000 0.886 187 L CB 1.247 43.187 42.059 -0.198 0.000 1.263 187 L HN 0.309 nan 8.230 nan 0.000 0.406 188 Y N 4.116 124.394 120.300 -0.036 0.000 2.334 188 Y HA 0.697 5.247 4.550 0.000 0.000 0.336 188 Y C 0.011 175.913 175.900 0.004 0.000 0.960 188 Y CA -1.261 56.778 58.100 -0.101 0.000 1.164 188 Y CB 1.625 39.942 38.460 -0.237 0.000 1.155 188 Y HN 0.207 nan 8.280 nan 0.000 0.478 189 V N 2.803 122.794 119.914 0.127 0.000 2.581 189 V HA 0.904 5.024 4.120 0.000 0.000 0.303 189 V C 0.188 176.403 176.094 0.202 0.000 1.041 189 V CA -0.648 61.733 62.300 0.135 0.000 0.907 189 V CB 1.720 33.584 31.823 0.067 0.000 0.994 189 V HN 0.936 nan 8.190 nan 0.000 0.442 190 G N 1.990 110.915 108.800 0.209 0.000 2.733 190 G HA2 0.732 4.692 3.960 0.000 0.000 0.297 190 G HA3 0.732 4.692 3.960 0.000 0.000 0.297 190 G C -0.991 173.998 174.900 0.148 0.000 1.422 190 G CA -0.034 45.166 45.100 0.167 0.000 0.942 190 G HN 1.100 nan 8.290 nan 0.000 0.510 191 S N -0.285 115.454 115.700 0.064 0.000 2.565 191 S HA 0.502 4.972 4.470 0.000 0.000 0.269 191 S C -0.680 173.911 174.600 -0.016 0.000 1.153 191 S CA -0.645 57.596 58.200 0.069 0.000 0.835 191 S CB 2.164 65.482 63.200 0.197 0.000 1.122 191 S HN 0.313 nan 8.310 nan 0.000 0.462 192 D N 0.623 121.029 120.400 0.010 0.000 2.305 192 D HA 0.147 4.787 4.640 0.000 0.000 0.206 192 D C 1.013 177.313 176.300 -0.000 0.000 0.974 192 D CA 0.492 54.489 54.000 -0.006 0.000 0.871 192 D CB -0.288 40.514 40.800 0.004 0.000 0.947 192 D HN 0.613 nan 8.370 nan 0.000 0.516 193 L N 0.280 121.520 121.223 0.028 0.000 2.482 193 L HA 0.280 4.620 4.340 0.000 0.000 0.273 193 L C 0.508 177.402 176.870 0.040 0.000 1.228 193 L CA -0.466 54.399 54.840 0.043 0.000 0.827 193 L CB 0.031 42.132 42.059 0.070 0.000 1.099 193 L HN -0.360 nan 8.230 nan 0.000 0.494 194 E N 0.538 120.765 120.200 0.044 0.000 2.392 194 E HA 0.128 4.478 4.350 0.000 0.000 0.259 194 E C 0.760 177.399 176.600 0.066 0.000 1.108 194 E CA 0.046 56.468 56.400 0.037 0.000 0.916 194 E CB 0.778 30.497 29.700 0.032 0.000 0.989 194 E HN 0.657 nan 8.360 nan 0.000 0.432 195 I N 2.050 122.650 120.570 0.050 0.000 2.700 195 I HA -0.094 4.076 4.170 0.000 0.000 0.261 195 I C 1.531 177.708 176.117 0.101 0.000 1.219 195 I CA 1.641 62.987 61.300 0.077 0.000 1.463 195 I CB -0.360 37.669 38.000 0.049 0.000 1.092 195 I HN 0.649 nan 8.210 nan 0.000 0.452 196 G N -0.846 108.001 108.800 0.078 0.000 2.425 196 G HA2 -0.207 3.753 3.960 0.000 0.000 0.213 196 G HA3 -0.207 3.753 3.960 0.000 0.000 0.213 196 G C 1.486 176.437 174.900 0.085 0.000 1.201 196 G CA 0.367 45.509 45.100 0.071 0.000 0.799 196 G HN 0.411 nan 8.290 nan 0.000 0.534 197 Q N -0.672 119.180 119.800 0.087 0.000 2.170 197 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 197 Q C 2.216 178.289 176.000 0.121 0.000 0.976 197 Q CA 1.075 56.930 55.803 0.086 0.000 0.858 197 Q CB -0.294 28.488 28.738 0.073 0.000 0.907 197 Q HN 0.672 nan 8.270 nan 0.000 0.433 198 H N 1.109 120.208 119.070 0.048 0.000 2.293 198 H HA -0.059 4.497 4.556 0.000 0.000 0.300 198 H C 1.900 177.268 175.328 0.066 0.000 1.082 198 H CA 1.451 57.535 56.048 0.060 0.000 1.308 198 H CB 0.292 30.088 29.762 0.056 0.000 1.375 198 H HN 0.143 nan 8.280 nan 0.000 0.495 199 R N -0.403 120.147 120.500 0.084 0.000 2.159 199 R HA -0.086 4.254 4.340 0.000 0.000 0.237 199 R C 2.304 178.606 176.300 0.004 0.000 1.131 199 R CA 1.655 57.770 56.100 0.024 0.000 0.982 199 R CB -0.102 30.243 30.300 0.074 0.000 0.868 199 R HN 0.376 nan 8.270 nan 0.000 0.453 200 T N 0.650 115.219 114.554 0.025 0.000 2.851 200 T HA -0.076 4.274 4.350 0.000 0.000 0.262 200 T C 1.672 176.391 174.700 0.032 0.000 1.043 200 T CA 0.951 63.069 62.100 0.030 0.000 1.140 200 T CB -0.042 68.849 68.868 0.038 0.000 0.872 200 T HN 0.036 nan 8.240 nan 0.000 0.446 201 K N 1.097 121.511 120.400 0.023 0.000 2.057 201 K HA 0.012 4.332 4.320 0.000 0.000 0.207 201 K C 2.030 178.662 176.600 0.053 0.000 1.049 201 K CA 0.875 57.201 56.287 0.065 0.000 0.931 201 K CB -0.611 31.927 32.500 0.063 0.000 0.714 201 K HN 0.175 nan 8.250 nan 0.000 0.440 202 I N 0.901 121.407 120.570 -0.107 0.000 2.163 202 I HA -0.227 3.943 4.170 0.000 0.000 0.243 202 I C 1.934 178.035 176.117 -0.026 0.000 1.085 202 I CA 1.503 62.729 61.300 -0.123 0.000 1.347 202 I CB -0.943 36.947 38.000 -0.184 0.000 1.044 202 I HN 0.226 nan 8.210 nan 0.000 0.408 203 E N 0.877 121.080 120.200 0.006 0.000 2.072 203 E HA -0.213 4.137 4.350 0.000 0.000 0.191 203 E C 2.098 178.742 176.600 0.073 0.000 0.985 203 E CA 1.267 57.687 56.400 0.034 0.000 0.801 203 E CB -0.198 29.523 29.700 0.035 0.000 0.750 203 E HN 0.633 nan 8.360 nan 0.000 0.452 204 E N 0.279 120.545 120.200 0.111 0.000 2.204 204 E HA -0.202 4.148 4.350 0.000 0.000 0.194 204 E C 2.049 178.818 176.600 0.282 0.000 0.989 204 E CA 0.842 57.348 56.400 0.176 0.000 0.824 204 E CB -0.305 29.492 29.700 0.162 0.000 0.756 204 E HN 0.212 nan 8.360 nan 0.000 0.477 205 L N 1.664 123.030 121.223 0.238 0.000 1.973 205 L HA -0.106 4.234 4.340 0.000 0.000 0.208 205 L C 2.568 179.448 176.870 0.018 0.000 1.073 205 L CA 1.763 56.589 54.840 -0.023 0.000 0.746 205 L CB -0.462 41.347 42.059 -0.415 0.000 0.891 205 L HN -0.056 nan 8.230 nan 0.000 0.433 206 R N -0.839 119.660 120.500 -0.002 0.000 2.119 206 R HA -0.234 4.106 4.340 0.000 0.000 0.246 206 R C 2.297 178.627 176.300 0.051 0.000 1.146 206 R CA 1.727 57.834 56.100 0.010 0.000 0.962 206 R CB -0.528 29.776 30.300 0.008 0.000 0.863 206 R HN 0.544 nan 8.270 nan 0.000 0.442 207 Q N -0.231 119.621 119.800 0.087 0.000 2.020 207 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 207 Q C 2.060 178.153 176.000 0.154 0.000 0.982 207 Q CA 1.771 57.636 55.803 0.105 0.000 0.838 207 Q CB -0.518 28.289 28.738 0.115 0.000 0.899 207 Q HN 0.483 nan 8.270 nan 0.000 0.423 208 H N 0.602 119.751 119.070 0.131 0.000 2.353 208 H HA -0.078 4.478 4.556 0.000 0.000 0.298 208 H C 2.059 177.525 175.328 0.229 0.000 1.103 208 H CA 1.675 57.850 56.048 0.212 0.000 1.293 208 H CB -0.262 29.665 29.762 0.275 0.000 1.372 208 H HN 0.111 nan 8.280 nan 0.000 0.501 209 L N -0.540 120.723 121.223 0.066 0.000 2.017 209 L HA -0.169 4.171 4.340 0.000 0.000 0.208 209 L C 2.677 179.569 176.870 0.036 0.000 1.073 209 L CA 1.146 55.988 54.840 0.004 0.000 0.745 209 L CB -0.546 41.507 42.059 -0.010 0.000 0.894 209 L HN 0.306 nan 8.230 nan 0.000 0.432 210 L N -0.318 120.924 121.223 0.033 0.000 2.042 210 L HA -0.232 4.108 4.340 0.000 0.000 0.210 210 L C 2.948 179.807 176.870 -0.018 0.000 1.076 210 L CA 1.315 56.164 54.840 0.016 0.000 0.749 210 L CB -0.302 41.765 42.059 0.014 0.000 0.893 210 L HN 0.251 nan 8.230 nan 0.000 0.432 211 R N -1.305 119.170 120.500 -0.042 0.000 2.152 211 R HA -0.193 4.147 4.340 0.000 0.000 0.232 211 R C 0.895 176.964 176.300 -0.385 0.000 1.117 211 R CA 1.368 57.353 56.100 -0.192 0.000 0.981 211 R CB -0.254 29.936 30.300 -0.184 0.000 0.870 211 R HN 0.417 nan 8.270 nan 0.000 0.451 212 W N 0.062 121.279 121.300 -0.138 0.000 3.086 212 W HA 0.281 4.942 4.660 0.000 0.000 0.436 212 W C 0.800 177.270 176.519 -0.080 0.000 0.939 212 W CA 0.329 57.597 57.345 -0.127 0.000 2.108 212 W CB 0.543 29.879 29.460 -0.207 0.000 1.093 212 W HN 0.226 nan 8.180 nan 0.000 0.783 213 G N 0.637 109.477 108.800 0.067 0.000 2.143 213 G HA2 -0.302 3.658 3.960 0.000 0.000 0.249 213 G HA3 -0.302 3.658 3.960 0.000 0.000 0.249 213 G C -0.218 174.728 174.900 0.076 0.000 0.981 213 G CA -0.274 44.865 45.100 0.064 0.000 0.665 213 G HN 0.215 nan 8.290 nan 0.000 0.528 214 L N 2.367 123.631 121.223 0.068 0.000 2.295 214 L HA 0.461 4.801 4.340 0.000 0.000 0.281 214 L C 1.204 178.100 176.870 0.044 0.000 1.018 214 L CA -0.348 54.532 54.840 0.065 0.000 0.841 214 L CB 1.290 43.380 42.059 0.052 0.000 1.218 214 L HN 0.351 nan 8.230 nan 0.000 0.424 215 T N -0.552 114.028 114.554 0.044 0.000 2.813 215 T HA 0.439 4.789 4.350 0.000 0.000 0.297 215 T C 0.120 174.829 174.700 0.015 0.000 1.036 215 T CA -0.363 61.750 62.100 0.023 0.000 1.044 215 T CB 1.960 70.839 68.868 0.018 0.000 0.993 215 T HN 0.603 nan 8.240 nan 0.000 0.535 216 T N 0.809 115.362 114.554 -0.001 0.000 2.893 216 T HA 0.510 4.860 4.350 0.000 0.000 0.337 216 T C -3.211 171.480 174.700 -0.014 0.000 1.587 216 T CA -1.190 60.907 62.100 -0.005 0.000 1.066 216 T CB 1.144 70.009 68.868 -0.006 0.000 1.414 216 T HN 0.598 nan 8.240 nan 0.000 0.488 217 P HA 0.301 nan 4.420 nan 0.000 0.276 217 P C -0.669 176.646 177.300 0.025 0.000 1.230 217 P CA -0.303 62.799 63.100 0.003 0.000 0.776 217 P CB 0.393 32.129 31.700 0.060 0.000 0.888 218 D N 2.103 122.506 120.400 0.006 0.000 2.400 218 D HA -0.047 4.593 4.640 0.000 0.000 0.238 218 D C 1.039 177.438 176.300 0.164 0.000 1.157 218 D CA 0.095 54.143 54.000 0.080 0.000 0.889 218 D CB 0.857 41.708 40.800 0.086 0.000 1.199 218 D HN 0.221 nan 8.370 nan 0.000 0.436 219 K N 1.943 122.418 120.400 0.126 0.000 2.211 219 K HA -0.151 4.169 4.320 0.000 0.000 0.204 219 K C 1.565 178.233 176.600 0.114 0.000 1.047 219 K CA 0.900 57.253 56.287 0.111 0.000 0.935 219 K CB 0.109 32.659 32.500 0.083 0.000 0.728 219 K HN 0.395 nan 8.250 nan 0.000 0.452 220 K N -0.131 120.356 120.400 0.144 0.000 2.439 220 K HA -0.059 4.261 4.320 0.000 0.000 0.197 220 K C 1.306 177.821 176.600 -0.142 0.000 1.041 220 K CA 0.701 56.998 56.287 0.017 0.000 0.970 220 K CB 0.109 32.603 32.500 -0.009 0.000 0.773 220 K HN 0.391 nan 8.250 nan 0.000 0.479 221 H N -0.365 118.731 119.070 0.044 0.000 3.058 221 H HA 0.118 4.674 4.556 0.000 0.000 0.258 221 H C 0.042 175.405 175.328 0.059 0.000 1.015 221 H CA -0.209 55.867 56.048 0.046 0.000 1.210 221 H CB 0.695 30.479 29.762 0.038 0.000 1.481 221 H HN 0.148 nan 8.280 nan 0.000 0.492 222 Q N 2.393 122.296 119.800 0.172 0.000 2.315 222 Q HA 0.051 4.391 4.340 0.000 0.000 0.289 222 Q C -0.045 176.045 176.000 0.149 0.000 1.044 222 Q CA 0.539 56.429 55.803 0.144 0.000 0.920 222 Q CB 1.151 29.968 28.738 0.132 0.000 1.214 222 Q HN 0.218 nan 8.270 nan 0.000 0.392 223 K N 1.770 122.281 120.400 0.185 0.000 2.149 223 K HA 0.152 4.472 4.320 0.000 0.000 0.245 223 K C -0.306 176.463 176.600 0.281 0.000 1.024 223 K CA -0.024 56.396 56.287 0.222 0.000 0.899 223 K CB 0.550 33.220 32.500 0.283 0.000 1.038 223 K HN 0.464 nan 8.250 nan 0.000 0.496 224 E N 1.274 121.574 120.200 0.166 0.000 2.244 224 E HA 0.285 4.635 4.350 0.000 0.000 0.266 224 E C -2.435 173.993 176.600 -0.287 0.000 0.914 224 E CA -2.268 54.144 56.400 0.020 0.000 0.794 224 E CB 1.469 31.161 29.700 -0.014 0.000 1.210 224 E HN 0.374 nan 8.360 nan 0.000 0.414 225 P HA 0.096 nan 4.420 nan 0.000 0.269 225 P C -2.432 174.590 177.300 -0.463 0.000 1.215 225 P CA -1.106 61.438 63.100 -0.928 0.000 0.780 225 P CB -0.387 30.853 31.700 -0.766 0.000 0.898 226 P HA 0.200 nan 4.420 nan 0.000 0.276 226 P C -0.841 176.197 177.300 -0.437 0.000 1.230 226 P CA -0.001 62.704 63.100 -0.659 0.000 0.776 226 P CB 0.178 31.320 31.700 -0.930 0.000 0.888 227 F N 2.237 122.139 119.950 -0.081 0.000 2.421 227 F HA 0.238 4.765 4.527 0.000 0.000 0.358 227 F C 0.924 176.770 175.800 0.076 0.000 1.115 227 F CA -0.601 57.395 58.000 -0.005 0.000 1.160 227 F CB 0.198 39.169 39.000 -0.049 0.000 1.123 227 F HN 0.023 nan 8.300 nan 0.000 0.508 228 L N 3.890 125.275 121.223 0.271 0.000 2.295 228 L HA 0.202 4.543 4.340 0.000 0.000 0.288 228 L C -0.961 176.097 176.870 0.314 0.000 1.079 228 L CA -0.272 54.716 54.840 0.247 0.000 0.830 228 L CB 0.212 42.364 42.059 0.155 0.000 1.200 228 L HN 0.740 nan 8.230 nan 0.000 0.438 229 W N 7.217 128.592 121.300 0.125 0.000 2.756 229 W HA 0.432 5.092 4.660 0.000 0.000 0.333 229 W C 0.035 176.626 176.519 0.120 0.000 1.025 229 W CA -1.093 56.292 57.345 0.068 0.000 1.246 229 W CB 1.366 30.791 29.460 -0.058 0.000 1.358 229 W HN 0.480 nan 8.180 nan 0.000 0.444 230 M N 6.177 125.417 119.600 -0.600 0.000 2.461 230 M HA -0.148 4.332 4.480 0.000 0.000 0.203 230 M C 1.069 177.095 176.300 -0.457 0.000 0.428 230 M CA 2.084 56.900 55.300 -0.807 0.000 0.509 230 M CB -1.113 30.372 32.600 -1.858 0.000 1.851 230 M HN 1.635 nan 8.290 nan 0.000 0.834 231 G N -2.504 106.124 108.800 -0.287 0.000 2.241 231 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 231 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 231 G C -0.073 174.881 174.900 0.090 0.000 0.998 231 G CA 0.166 45.127 45.100 -0.232 0.000 0.621 231 G HN 0.722 nan 8.290 nan 0.000 0.519 232 Y N 0.929 121.439 120.300 0.349 0.000 2.458 232 Y HA 0.668 5.218 4.550 0.000 0.000 0.322 232 Y C 0.771 176.875 175.900 0.340 0.000 1.259 232 Y CA -0.837 57.502 58.100 0.398 0.000 1.302 232 Y CB 0.854 39.539 38.460 0.376 0.000 1.314 232 Y HN 0.122 nan 8.280 nan 0.000 0.509 233 E N 1.737 122.272 120.200 0.558 0.000 2.191 233 E HA 0.350 4.700 4.350 0.000 0.000 0.263 233 E C -1.592 175.291 176.600 0.472 0.000 0.881 233 E CA -0.752 55.897 56.400 0.415 0.000 0.757 233 E CB 1.470 31.418 29.700 0.413 0.000 1.147 233 E HN 0.222 nan 8.360 nan 0.000 0.414 234 L N 4.248 125.670 121.223 0.332 0.000 2.297 234 L HA 0.334 4.674 4.340 0.000 0.000 0.277 234 L C -0.119 176.853 176.870 0.170 0.000 1.040 234 L CA -0.507 54.563 54.840 0.383 0.000 0.867 234 L CB -0.742 41.525 42.059 0.346 0.000 1.244 234 L HN 0.541 nan 8.230 nan 0.000 0.433 235 H N 3.616 122.807 119.070 0.202 0.000 2.509 235 H HA 0.308 4.864 4.556 0.000 0.000 0.359 235 H C -1.307 174.115 175.328 0.155 0.000 1.253 235 H CA -1.495 54.596 56.048 0.072 0.000 1.373 235 H CB 0.182 29.956 29.762 0.021 0.000 1.555 235 H HN 0.261 nan 8.280 nan 0.000 0.586 236 P HA -0.103 nan 4.420 nan 0.000 0.221 236 P C -0.142 177.290 177.300 0.220 0.000 1.145 236 P CA 1.643 64.813 63.100 0.116 0.000 0.795 236 P CB 0.306 32.029 31.700 0.038 0.000 0.775 237 D N -2.376 118.198 120.400 0.289 0.000 2.881 237 D HA 0.094 4.734 4.640 0.000 0.000 0.325 237 D C -0.105 176.287 176.300 0.153 0.000 1.621 237 D CA -0.323 53.875 54.000 0.329 0.000 0.785 237 D CB -0.207 40.684 40.800 0.152 0.000 1.233 237 D HN 0.225 nan 8.370 nan 0.000 0.447 238 K N -1.247 119.202 120.400 0.083 0.000 2.617 238 K HA 0.650 4.970 4.320 0.000 0.000 0.293 238 K C -1.390 175.120 176.600 -0.149 0.000 1.034 238 K CA -1.144 54.987 56.287 -0.259 0.000 0.884 238 K CB 1.676 33.956 32.500 -0.366 0.000 1.541 238 K HN 0.104 nan 8.250 nan 0.000 0.409 239 W N 0.006 121.124 121.300 -0.303 0.000 3.075 239 W HA 0.753 5.413 4.660 0.000 0.000 0.334 239 W C -1.773 174.757 176.519 0.019 0.000 1.243 239 W CA -0.812 56.494 57.345 -0.065 0.000 1.170 239 W CB 1.440 30.810 29.460 -0.151 0.000 1.452 239 W HN 0.895 nan 8.180 nan 0.000 0.572 240 T N 0.075 114.797 114.554 0.280 0.000 2.718 240 T HA 0.430 4.780 4.350 0.000 0.000 0.306 240 T C -0.859 174.112 174.700 0.452 0.000 1.485 240 T CA -0.119 61.999 62.100 0.030 0.000 0.997 240 T CB 0.931 69.769 68.868 -0.050 0.000 1.504 240 T HN 1.056 nan 8.240 nan 0.000 0.497 241 V N 1.156 121.267 119.914 0.329 0.000 3.003 241 V HA 0.582 4.702 4.120 0.000 0.000 0.305 241 V C 0.428 176.721 176.094 0.331 0.000 1.078 241 V CA -0.437 62.085 62.300 0.370 0.000 1.083 241 V CB 0.380 32.357 31.823 0.257 0.000 1.039 241 V HN 0.989 nan 8.190 nan 0.000 0.481 242 Q N 2.101 122.094 119.800 0.321 0.000 2.443 242 Q HA 0.342 4.682 4.340 0.000 0.000 0.232 242 Q C -2.281 173.826 176.000 0.178 0.000 1.026 242 Q CA -1.443 54.492 55.803 0.221 0.000 0.924 242 Q CB 0.116 28.949 28.738 0.158 0.000 1.256 242 Q HN 0.650 nan 8.270 nan 0.000 0.519 243 P HA -0.061 nan 4.420 nan 0.000 0.264 243 P C -1.025 176.315 177.300 0.066 0.000 1.183 243 P CA 0.722 63.877 63.100 0.091 0.000 0.763 243 P CB 0.360 32.100 31.700 0.067 0.000 0.807 244 I N 3.775 124.368 120.570 0.039 0.000 2.355 244 I HA 0.202 4.372 4.170 0.000 0.000 0.288 244 I C -0.258 175.856 176.117 -0.006 0.000 0.999 244 I CA -0.708 60.599 61.300 0.011 0.000 1.163 244 I CB 1.605 39.581 38.000 -0.040 0.000 1.316 244 I HN 0.004 nan 8.210 nan 0.000 0.454 245 V N 7.324 127.241 119.914 0.006 0.000 2.304 245 V HA 0.308 4.428 4.120 0.000 0.000 0.278 245 V C 0.349 176.457 176.094 0.023 0.000 1.018 245 V CA -0.571 61.733 62.300 0.007 0.000 0.814 245 V CB 1.530 33.356 31.823 0.005 0.000 1.021 245 V HN 0.452 nan 8.190 nan 0.000 0.440 246 L N 7.795 129.037 121.223 0.032 0.000 2.385 246 L HA 0.306 4.647 4.340 0.000 0.000 0.281 246 L C -1.630 175.307 176.870 0.112 0.000 1.106 246 L CA -1.371 53.519 54.840 0.083 0.000 0.856 246 L CB 0.439 42.541 42.059 0.072 0.000 1.186 246 L HN 0.394 nan 8.230 nan 0.000 0.453 247 P HA 0.017 nan 4.420 nan 0.000 0.267 247 P C -0.581 176.722 177.300 0.004 0.000 1.200 247 P CA -0.155 62.948 63.100 0.005 0.000 0.772 247 P CB 0.885 32.522 31.700 -0.104 0.000 0.855 248 E N 1.964 122.120 120.200 -0.072 0.000 2.055 248 E HA 0.247 4.597 4.350 0.000 0.000 0.274 248 E C -0.561 175.903 176.600 -0.228 0.000 0.949 248 E CA -0.309 56.055 56.400 -0.059 0.000 0.775 248 E CB 0.356 30.044 29.700 -0.020 0.000 1.097 248 E HN 0.197 nan 8.360 nan 0.000 0.404 249 K N 3.017 123.175 120.400 -0.402 0.000 2.426 249 K HA 0.256 4.576 4.320 0.000 0.000 0.251 249 K C -0.360 176.031 176.600 -0.349 0.000 0.941 249 K CA -0.860 55.068 56.287 -0.597 0.000 0.808 249 K CB 1.742 33.478 32.500 -1.273 0.000 1.265 249 K HN 0.302 nan 8.250 nan 0.000 0.432 250 D N 0.519 120.779 120.400 -0.234 0.000 2.106 250 D HA -0.033 4.607 4.640 0.000 0.000 0.203 250 D C -0.078 176.199 176.300 -0.039 0.000 0.977 250 D CA 1.339 55.291 54.000 -0.080 0.000 0.844 250 D CB 0.255 41.018 40.800 -0.061 0.000 1.002 250 D HN 0.255 nan 8.370 nan 0.000 0.461 251 S N -0.093 115.536 115.700 -0.119 0.000 2.449 251 S HA 0.392 4.863 4.470 0.000 0.000 0.310 251 S C -1.045 173.488 174.600 -0.111 0.000 1.096 251 S CA -0.753 57.438 58.200 -0.015 0.000 1.095 251 S CB 0.973 64.169 63.200 -0.006 0.000 1.007 251 S HN 0.121 nan 8.310 nan 0.000 0.474 252 W N 2.476 123.769 121.300 -0.011 0.000 2.391 252 W HA 0.441 5.101 4.660 0.000 0.000 0.311 252 W C 1.053 177.565 176.519 -0.011 0.000 1.087 252 W CA -0.702 56.636 57.345 -0.012 0.000 1.209 252 W CB 0.548 30.001 29.460 -0.013 0.000 1.273 252 W HN 0.645 nan 8.180 nan 0.000 0.482 253 T N -1.628 113.029 114.554 0.172 0.000 2.788 253 T HA 0.181 4.532 4.350 0.000 0.000 0.280 253 T C 1.007 175.781 174.700 0.124 0.000 0.984 253 T CA -0.715 61.451 62.100 0.109 0.000 0.972 253 T CB 0.893 69.792 68.868 0.052 0.000 1.039 253 T HN 0.228 nan 8.240 nan 0.000 0.530 254 V N 1.514 121.473 119.914 0.074 0.000 2.332 254 V HA -0.186 3.935 4.120 0.000 0.000 0.248 254 V C 2.901 179.031 176.094 0.061 0.000 1.055 254 V CA 2.346 64.681 62.300 0.057 0.000 1.038 254 V CB -1.387 30.456 31.823 0.033 0.000 0.651 254 V HN 0.968 nan 8.190 nan 0.000 0.450 255 N N 0.650 119.382 118.700 0.052 0.000 2.149 255 N HA -0.198 4.542 4.740 0.000 0.000 0.188 255 N C 1.468 177.021 175.510 0.072 0.000 1.019 255 N CA 1.888 54.965 53.050 0.044 0.000 0.857 255 N CB -0.294 38.207 38.487 0.024 0.000 0.997 255 N HN 0.516 nan 8.380 nan 0.000 0.426 256 D N -0.291 120.180 120.400 0.119 0.000 2.183 256 D HA -0.036 4.604 4.640 0.000 0.000 0.203 256 D C 1.924 178.390 176.300 0.277 0.000 0.969 256 D CA 0.642 54.764 54.000 0.202 0.000 0.842 256 D CB 0.025 40.978 40.800 0.255 0.000 0.957 256 D HN 0.443 nan 8.370 nan 0.000 0.484 257 I N 0.770 121.464 120.570 0.207 0.000 2.406 257 I HA -0.192 3.978 4.170 0.000 0.000 0.249 257 I C 2.440 178.585 176.117 0.048 0.000 1.122 257 I CA 0.668 62.023 61.300 0.093 0.000 1.431 257 I CB -0.130 37.884 38.000 0.024 0.000 1.087 257 I HN -0.104 nan 8.210 nan 0.000 0.424 258 Q N 1.047 120.878 119.800 0.051 0.000 2.050 258 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 258 Q C 2.172 178.192 176.000 0.034 0.000 0.980 258 Q CA 1.602 57.423 55.803 0.031 0.000 0.840 258 Q CB -0.093 28.660 28.738 0.024 0.000 0.898 258 Q HN 0.405 nan 8.270 nan 0.000 0.424 259 K N 0.486 120.915 120.400 0.048 0.000 2.147 259 K HA -0.095 4.225 4.320 0.000 0.000 0.205 259 K C 2.014 178.647 176.600 0.055 0.000 1.049 259 K CA 0.734 57.045 56.287 0.041 0.000 0.936 259 K CB -0.068 32.457 32.500 0.041 0.000 0.722 259 K HN 0.179 nan 8.250 nan 0.000 0.446 260 L N 0.625 121.897 121.223 0.082 0.000 2.005 260 L HA -0.179 4.161 4.340 0.000 0.000 0.207 260 L C 2.075 178.961 176.870 0.026 0.000 1.072 260 L CA 1.300 56.181 54.840 0.069 0.000 0.744 260 L CB -0.236 41.858 42.059 0.058 0.000 0.895 260 L HN 0.015 nan 8.230 nan 0.000 0.433 261 V N 0.296 120.217 119.914 0.011 0.000 2.282 261 V HA -0.275 3.845 4.120 0.000 0.000 0.249 261 V C 2.679 178.794 176.094 0.036 0.000 1.057 261 V CA 2.003 64.309 62.300 0.009 0.000 1.032 261 V CB -1.453 30.371 31.823 0.001 0.000 0.645 261 V HN 0.663 nan 8.190 nan 0.000 0.447 262 G N -0.531 108.293 108.800 0.039 0.000 2.440 262 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 262 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 262 G C 1.682 176.634 174.900 0.088 0.000 1.154 262 G CA 0.970 46.101 45.100 0.052 0.000 0.767 262 G HN 0.491 nan 8.290 nan 0.000 0.552 263 K N -0.297 120.145 120.400 0.070 0.000 2.057 263 K HA 0.136 4.456 4.320 0.000 0.000 0.206 263 K C 2.511 179.185 176.600 0.123 0.000 1.050 263 K CA 0.578 56.924 56.287 0.098 0.000 0.935 263 K CB -0.226 32.307 32.500 0.055 0.000 0.715 263 K HN 0.253 nan 8.250 nan 0.000 0.439 264 L N 1.216 122.480 121.223 0.068 0.000 2.056 264 L HA -0.189 4.151 4.340 0.000 0.000 0.207 264 L C 2.008 178.922 176.870 0.074 0.000 1.078 264 L CA 0.909 55.772 54.840 0.039 0.000 0.749 264 L CB -0.492 41.569 42.059 0.004 0.000 0.901 264 L HN 0.210 nan 8.230 nan 0.000 0.433 265 N N -0.474 118.287 118.700 0.102 0.000 2.104 265 N HA -0.270 4.470 4.740 0.000 0.000 0.190 265 N C 1.590 177.212 175.510 0.187 0.000 1.024 265 N CA 1.528 54.654 53.050 0.128 0.000 0.853 265 N CB -0.376 38.191 38.487 0.133 0.000 1.008 265 N HN 0.518 nan 8.380 nan 0.000 0.424 266 W N 1.968 123.286 121.300 0.030 0.000 2.358 266 W HA -0.122 4.538 4.660 0.000 0.000 0.303 266 W C 2.101 178.675 176.519 0.090 0.000 1.208 266 W CA 1.538 58.906 57.345 0.038 0.000 1.274 266 W CB -0.098 29.351 29.460 -0.018 0.000 1.138 266 W HN 0.048 nan 8.180 nan 0.000 0.515 267 A N 0.775 123.665 122.820 0.116 0.000 1.940 267 A HA -0.255 4.065 4.320 0.000 0.000 0.219 267 A C 1.889 179.538 177.584 0.108 0.000 1.176 267 A CA 2.370 54.445 52.037 0.064 0.000 0.631 267 A CB -1.307 17.665 19.000 -0.048 0.000 0.814 267 A HN 0.362 nan 8.150 nan 0.000 0.446 268 S N -0.378 115.356 115.700 0.058 0.000 2.595 268 S HA -0.126 4.344 4.470 0.000 0.000 0.235 268 S C 1.450 176.060 174.600 0.017 0.000 0.974 268 S CA 1.007 59.235 58.200 0.047 0.000 0.942 268 S CB -0.400 62.817 63.200 0.027 0.000 0.766 268 S HN 0.721 nan 8.310 nan 0.000 0.536 269 Q N -0.352 119.461 119.800 0.023 0.000 2.297 269 Q HA 0.224 4.564 4.340 0.000 0.000 0.204 269 Q C 1.401 177.499 176.000 0.163 0.000 0.962 269 Q CA 0.884 56.753 55.803 0.111 0.000 0.879 269 Q CB -0.029 28.820 28.738 0.185 0.000 0.947 269 Q HN 0.600 nan 8.270 nan 0.000 0.462 270 I N -2.127 118.462 120.570 0.033 0.000 4.779 270 I HA 0.075 4.245 4.170 0.000 0.000 0.339 270 I C -0.956 174.987 176.117 -0.291 0.000 1.293 270 I CA -0.168 61.019 61.300 -0.189 0.000 1.324 270 I CB 0.990 38.679 38.000 -0.518 0.000 1.424 270 I HN -0.099 nan 8.210 nan 0.000 0.489 271 Y N 3.529 123.765 120.300 -0.106 0.000 2.504 271 Y HA 0.493 5.043 4.550 0.000 0.000 0.339 271 Y C -2.129 173.724 175.900 -0.079 0.000 0.974 271 Y CA -2.631 55.413 58.100 -0.094 0.000 1.232 271 Y CB 0.182 38.600 38.460 -0.071 0.000 1.108 271 Y HN 0.045 nan 8.280 nan 0.000 0.509 272 P HA 0.057 nan 4.420 nan 0.000 0.270 272 P C 0.887 178.198 177.300 0.019 0.000 1.227 272 P CA 0.926 64.024 63.100 -0.002 0.000 0.788 272 P CB 0.727 32.412 31.700 -0.025 0.000 0.926 273 G N 0.569 109.373 108.800 0.007 0.000 2.196 273 G HA2 -0.252 3.708 3.960 0.000 0.000 0.268 273 G HA3 -0.252 3.708 3.960 0.000 0.000 0.268 273 G C 0.360 175.262 174.900 0.004 0.000 0.975 273 G CA -0.327 44.776 45.100 0.005 0.000 0.648 273 G HN 0.468 nan 8.290 nan 0.000 0.538 274 I N 0.477 121.054 120.570 0.013 0.000 2.775 274 I HA 0.189 4.359 4.170 0.000 0.000 0.290 274 I C 0.791 176.908 176.117 -0.001 0.000 1.203 274 I CA 1.077 62.380 61.300 0.004 0.000 1.433 274 I CB 0.643 38.651 38.000 0.014 0.000 1.354 274 I HN 0.149 nan 8.210 nan 0.000 0.579 275 K N 4.421 124.811 120.400 -0.016 0.000 2.464 275 K HA 0.538 4.858 4.320 0.000 0.000 0.253 275 K C -0.344 176.238 176.600 -0.031 0.000 0.933 275 K CA -0.546 55.729 56.287 -0.020 0.000 0.801 275 K CB 2.789 35.270 32.500 -0.033 0.000 1.271 275 K HN 0.280 nan 8.250 nan 0.000 0.430 276 V N 1.626 121.524 119.914 -0.027 0.000 3.392 276 V HA 0.065 4.185 4.120 0.000 0.000 0.294 276 V C 1.590 177.660 176.094 -0.040 0.000 1.561 276 V CA -0.202 62.077 62.300 -0.035 0.000 1.056 276 V CB 0.429 32.242 31.823 -0.017 0.000 0.882 276 V HN 0.726 nan 8.190 nan 0.000 0.440 277 R N 0.854 121.331 120.500 -0.040 0.000 2.096 277 R HA -0.204 4.136 4.340 0.000 0.000 0.240 277 R C 2.133 178.404 176.300 -0.049 0.000 1.139 277 R CA 2.029 58.105 56.100 -0.041 0.000 0.952 277 R CB 0.098 30.371 30.300 -0.044 0.000 0.854 277 R HN 0.410 nan 8.270 nan 0.000 0.436 278 Q N 0.277 120.041 119.800 -0.059 0.000 2.137 278 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 278 Q C 2.301 178.253 176.000 -0.081 0.000 0.960 278 Q CA 0.968 56.731 55.803 -0.067 0.000 0.847 278 Q CB -0.103 28.592 28.738 -0.073 0.000 0.915 278 Q HN 0.384 nan 8.270 nan 0.000 0.448 279 L N -0.310 120.856 121.223 -0.094 0.000 2.083 279 L HA -0.208 4.132 4.340 0.000 0.000 0.209 279 L C 2.577 179.399 176.870 -0.080 0.000 1.083 279 L CA 0.921 55.693 54.840 -0.114 0.000 0.752 279 L CB -0.449 41.532 42.059 -0.130 0.000 0.899 279 L HN 0.208 nan 8.230 nan 0.000 0.433 280 C N -0.270 118.996 119.300 -0.057 0.000 2.453 280 C HA -0.127 4.333 4.460 0.000 0.000 0.277 280 C C 2.762 177.731 174.990 -0.036 0.000 1.262 280 C CA 0.490 59.485 59.018 -0.039 0.000 1.718 280 C CB -0.646 27.076 27.740 -0.030 0.000 2.031 280 C HN 0.424 nan 8.230 nan 0.000 0.480 281 K N 0.820 121.196 120.400 -0.039 0.000 2.160 281 K HA -0.163 4.157 4.320 0.000 0.000 0.206 281 K C 1.745 178.326 176.600 -0.031 0.000 1.047 281 K CA 1.186 57.453 56.287 -0.033 0.000 0.930 281 K CB -0.494 31.984 32.500 -0.036 0.000 0.720 281 K HN 0.562 nan 8.250 nan 0.000 0.450 282 L N 0.734 121.933 121.223 -0.040 0.000 2.042 282 L HA -0.192 4.148 4.340 0.000 0.000 0.210 282 L C 2.339 179.196 176.870 -0.021 0.000 1.076 282 L CA 1.086 55.904 54.840 -0.036 0.000 0.749 282 L CB -0.544 41.483 42.059 -0.054 0.000 0.893 282 L HN 0.145 nan 8.230 nan 0.000 0.432 283 L N -0.590 120.621 121.223 -0.020 0.000 2.362 283 L HA -0.084 4.256 4.340 0.000 0.000 0.219 283 L C 1.122 177.989 176.870 -0.006 0.000 1.134 283 L CA 0.307 55.142 54.840 -0.009 0.000 0.807 283 L CB -0.349 41.705 42.059 -0.009 0.000 0.927 283 L HN 0.184 nan 8.230 nan 0.000 0.447 284 R N 0.202 120.697 120.500 -0.009 0.000 2.543 284 R HA 0.344 4.684 4.340 0.000 0.000 0.277 284 R C 0.744 177.042 176.300 -0.003 0.000 1.074 284 R CA 0.660 56.757 56.100 -0.006 0.000 1.076 284 R CB 0.352 30.648 30.300 -0.008 0.000 0.993 284 R HN 0.180 nan 8.270 nan 0.000 0.459 285 G N 1.824 110.623 108.800 -0.001 0.000 2.309 285 G HA2 -0.237 3.723 3.960 0.000 0.000 0.183 285 G HA3 -0.237 3.723 3.960 0.000 0.000 0.183 285 G C -0.037 174.864 174.900 0.002 0.000 1.063 285 G CA -0.329 44.771 45.100 0.001 0.000 0.768 285 G HN 0.631 nan 8.290 nan 0.000 0.490 286 T N 0.125 114.680 114.554 0.002 0.000 2.382 286 T HA -0.157 4.193 4.350 0.000 0.000 0.556 286 T C 0.969 175.672 174.700 0.004 0.000 0.888 286 T CA 1.966 64.068 62.100 0.003 0.000 3.764 286 T CB -0.259 68.611 68.868 0.003 0.000 0.911 286 T HN 0.799 nan 8.240 nan 0.000 0.236 287 K N 1.268 121.672 120.400 0.006 0.000 2.209 287 K HA 0.762 5.082 4.320 0.000 0.000 0.238 287 K C 0.527 177.132 176.600 0.009 0.000 1.028 287 K CA -0.514 55.778 56.287 0.008 0.000 0.935 287 K CB 0.696 33.203 32.500 0.012 0.000 1.162 287 K HN 0.554 nan 8.250 nan 0.000 0.485 288 A N 1.117 123.942 122.820 0.009 0.000 2.388 288 A HA 0.139 4.459 4.320 0.000 0.000 0.257 288 A C 1.083 178.674 177.584 0.011 0.000 1.095 288 A CA -0.285 51.757 52.037 0.008 0.000 0.791 288 A CB -0.048 18.956 19.000 0.007 0.000 1.029 288 A HN 0.795 nan 8.150 nan 0.000 0.489 289 L N 2.946 124.174 121.223 0.009 0.000 2.058 289 L HA -0.262 4.078 4.340 0.000 0.000 0.226 289 L C 2.381 179.260 176.870 0.014 0.000 1.089 289 L CA 3.311 58.157 54.840 0.010 0.000 0.799 289 L CB -0.636 41.425 42.059 0.004 0.000 0.900 289 L HN 0.881 nan 8.230 nan 0.000 0.442 290 T N -3.769 110.791 114.554 0.010 0.000 3.086 290 T HA 0.098 4.448 4.350 0.000 0.000 0.250 290 T C 0.758 175.467 174.700 0.015 0.000 1.074 290 T CA -0.205 61.901 62.100 0.010 0.000 0.988 290 T CB -0.524 68.345 68.868 0.001 0.000 0.988 290 T HN 0.482 nan 8.240 nan 0.000 0.530 291 E N 1.558 121.770 120.200 0.019 0.000 2.376 291 E HA 0.235 4.585 4.350 0.000 0.000 0.266 291 E C -0.610 176.012 176.600 0.037 0.000 1.009 291 E CA -0.374 56.039 56.400 0.022 0.000 0.902 291 E CB 0.720 30.431 29.700 0.019 0.000 0.972 291 E HN 0.116 nan 8.360 nan 0.000 0.439 292 V N 6.551 126.488 119.914 0.039 0.000 2.572 292 V HA 0.089 4.209 4.120 0.000 0.000 0.291 292 V C 0.407 176.540 176.094 0.064 0.000 1.039 292 V CA 0.256 62.593 62.300 0.061 0.000 1.055 292 V CB 0.689 32.543 31.823 0.051 0.000 0.969 292 V HN 0.575 nan 8.190 nan 0.000 0.482 293 I N 7.113 127.737 120.570 0.089 0.000 2.382 293 I HA 0.338 4.508 4.170 0.000 0.000 0.285 293 I C -2.326 173.833 176.117 0.070 0.000 1.007 293 I CA -1.992 59.345 61.300 0.061 0.000 1.142 293 I CB 1.959 39.983 38.000 0.040 0.000 1.289 293 I HN 0.446 nan 8.210 nan 0.000 0.453 294 P HA 0.046 nan 4.420 nan 0.000 0.264 294 P C -0.567 176.734 177.300 0.002 0.000 1.193 294 P CA -0.262 62.864 63.100 0.043 0.000 0.763 294 P CB 0.341 32.057 31.700 0.027 0.000 0.810 295 L N 3.347 124.560 121.223 -0.016 0.000 2.416 295 L HA 0.159 4.499 4.340 0.000 0.000 0.272 295 L C 1.495 178.331 176.870 -0.056 0.000 1.161 295 L CA 0.631 55.419 54.840 -0.087 0.000 0.845 295 L CB -0.246 41.721 42.059 -0.152 0.000 1.119 295 L HN 0.457 nan 8.230 nan 0.000 0.464 296 T N -0.915 113.599 114.554 -0.066 0.000 2.726 296 T HA 0.104 4.454 4.350 0.000 0.000 0.294 296 T C 0.994 175.663 174.700 -0.053 0.000 1.013 296 T CA -0.324 61.746 62.100 -0.050 0.000 0.996 296 T CB 0.643 69.480 68.868 -0.050 0.000 1.016 296 T HN 0.590 nan 8.240 nan 0.000 0.529 297 E N 0.222 120.398 120.200 -0.041 0.000 2.152 297 E HA -0.071 4.279 4.350 0.000 0.000 0.192 297 E C 1.922 178.493 176.600 -0.049 0.000 0.983 297 E CA 1.266 57.642 56.400 -0.039 0.000 0.818 297 E CB -0.324 29.359 29.700 -0.030 0.000 0.758 297 E HN 0.782 nan 8.360 nan 0.000 0.467 298 E N -0.098 120.071 120.200 -0.053 0.000 2.107 298 E HA 0.024 4.374 4.350 0.000 0.000 0.191 298 E C 1.855 178.411 176.600 -0.073 0.000 0.982 298 E CA 1.055 57.420 56.400 -0.058 0.000 0.809 298 E CB -0.346 29.322 29.700 -0.054 0.000 0.756 298 E HN 0.339 nan 8.360 nan 0.000 0.459 299 A N 1.000 123.768 122.820 -0.088 0.000 1.858 299 A HA -0.250 4.070 4.320 0.000 0.000 0.216 299 A C 2.156 179.659 177.584 -0.134 0.000 1.190 299 A CA 1.779 53.742 52.037 -0.122 0.000 0.617 299 A CB -0.626 18.285 19.000 -0.148 0.000 0.827 299 A HN 0.193 nan 8.150 nan 0.000 0.443 300 E N -0.642 119.488 120.200 -0.117 0.000 2.097 300 E HA -0.193 4.157 4.350 0.000 0.000 0.196 300 E C 1.818 178.374 176.600 -0.074 0.000 1.000 300 E CA 1.231 57.573 56.400 -0.098 0.000 0.804 300 E CB -0.248 29.415 29.700 -0.061 0.000 0.740 300 E HN 0.382 nan 8.360 nan 0.000 0.454 301 L N 0.912 122.097 121.223 -0.064 0.000 2.012 301 L HA -0.191 4.149 4.340 0.000 0.000 0.210 301 L C 2.303 179.137 176.870 -0.060 0.000 1.073 301 L CA 1.938 56.746 54.840 -0.053 0.000 0.748 301 L CB -0.973 41.057 42.059 -0.049 0.000 0.891 301 L HN 0.243 nan 8.230 nan 0.000 0.431 302 E N -0.689 119.467 120.200 -0.074 0.000 2.031 302 E HA -0.253 4.098 4.350 0.000 0.000 0.193 302 E C 2.216 178.767 176.600 -0.081 0.000 0.994 302 E CA 1.050 57.405 56.400 -0.075 0.000 0.800 302 E CB -0.159 29.491 29.700 -0.084 0.000 0.752 302 E HN 0.242 nan 8.360 nan 0.000 0.447 303 L N 1.075 122.235 121.223 -0.106 0.000 2.012 303 L HA -0.166 4.174 4.340 0.000 0.000 0.210 303 L C 2.220 179.051 176.870 -0.065 0.000 1.073 303 L CA 2.359 57.134 54.840 -0.109 0.000 0.748 303 L CB -1.036 40.923 42.059 -0.165 0.000 0.891 303 L HN 0.170 nan 8.230 nan 0.000 0.431 304 A N -0.934 121.854 122.820 -0.053 0.000 1.908 304 A HA -0.291 4.029 4.320 0.000 0.000 0.218 304 A C 2.363 179.928 177.584 -0.033 0.000 1.181 304 A CA 1.974 53.992 52.037 -0.033 0.000 0.627 304 A CB -0.758 18.225 19.000 -0.028 0.000 0.818 304 A HN 0.640 nan 8.150 nan 0.000 0.445 305 E N -0.485 119.691 120.200 -0.039 0.000 2.208 305 E HA -0.158 4.192 4.350 0.000 0.000 0.193 305 E C 1.543 178.121 176.600 -0.036 0.000 0.988 305 E CA 0.817 57.196 56.400 -0.035 0.000 0.828 305 E CB -0.067 29.611 29.700 -0.037 0.000 0.763 305 E HN 0.566 nan 8.360 nan 0.000 0.478 306 N N 0.694 119.367 118.700 -0.045 0.000 2.188 306 N HA -0.102 4.638 4.740 0.000 0.000 0.184 306 N C 1.684 177.160 175.510 -0.057 0.000 1.018 306 N CA 0.802 53.821 53.050 -0.052 0.000 0.858 306 N CB -0.168 38.282 38.487 -0.061 0.000 0.989 306 N HN 0.154 nan 8.380 nan 0.000 0.426 307 R N 0.888 121.361 120.500 -0.044 0.000 2.096 307 R HA -0.014 4.326 4.340 0.000 0.000 0.235 307 R C 1.827 178.108 176.300 -0.031 0.000 1.127 307 R CA 0.749 56.827 56.100 -0.037 0.000 0.968 307 R CB -0.012 30.278 30.300 -0.016 0.000 0.861 307 R HN 0.235 nan 8.270 nan 0.000 0.440 308 E N 0.749 120.935 120.200 -0.024 0.000 2.085 308 E HA -0.181 4.169 4.350 0.000 0.000 0.194 308 E C 1.987 178.584 176.600 -0.006 0.000 0.994 308 E CA 1.221 57.612 56.400 -0.015 0.000 0.801 308 E CB -0.034 29.657 29.700 -0.016 0.000 0.743 308 E HN 0.374 nan 8.360 nan 0.000 0.453 309 I N 0.548 121.114 120.570 -0.007 0.000 2.286 309 I HA -0.231 3.939 4.170 0.000 0.000 0.245 309 I C 2.394 178.547 176.117 0.060 0.000 1.104 309 I CA 0.668 61.988 61.300 0.034 0.000 1.397 309 I CB -0.161 37.862 38.000 0.040 0.000 1.072 309 I HN 0.037 nan 8.210 nan 0.000 0.417 310 L N 1.132 122.311 121.223 -0.073 0.000 2.217 310 L HA -0.152 4.188 4.340 0.000 0.000 0.211 310 L C 2.650 179.494 176.870 -0.044 0.000 1.107 310 L CA 0.865 55.579 54.840 -0.210 0.000 0.783 310 L CB -0.594 41.282 42.059 -0.304 0.000 0.919 310 L HN 0.314 nan 8.230 nan 0.000 0.442 311 K N 0.394 120.787 120.400 -0.011 0.000 2.034 311 K HA -0.175 4.145 4.320 0.000 0.000 0.214 311 K C 0.336 176.956 176.600 0.033 0.000 1.051 311 K CA 1.204 57.495 56.287 0.006 0.000 0.931 311 K CB -0.280 32.221 32.500 0.002 0.000 0.715 311 K HN 0.130 nan 8.250 nan 0.000 0.446 312 E N 2.220 122.452 120.200 0.053 0.000 2.200 312 E HA 0.265 4.615 4.350 0.000 0.000 0.283 312 E C -2.359 174.314 176.600 0.121 0.000 1.015 312 E CA -2.724 53.710 56.400 0.057 0.000 0.819 312 E CB 1.202 30.915 29.700 0.023 0.000 1.081 312 E HN 0.200 nan 8.360 nan 0.000 0.397 313 P HA -0.037 nan 4.420 nan 0.000 0.264 313 P C -0.638 176.642 177.300 -0.033 0.000 1.183 313 P CA 0.186 63.363 63.100 0.128 0.000 0.763 313 P CB 0.496 32.238 31.700 0.070 0.000 0.807 314 V N 4.247 124.001 119.914 -0.268 0.000 2.555 314 V HA 0.404 4.524 4.120 0.000 0.000 0.302 314 V C 0.280 176.028 176.094 -0.575 0.000 1.038 314 V CA -0.552 61.393 62.300 -0.592 0.000 0.887 314 V CB 1.482 32.714 31.823 -0.984 0.000 0.991 314 V HN 0.700 nan 8.190 nan 0.000 0.434 315 H N 1.830 120.612 119.070 -0.480 0.000 2.731 315 H HA 0.839 5.395 4.556 0.000 0.000 0.368 315 H C -0.331 174.611 175.328 -0.644 0.000 1.168 315 H CA -0.750 54.969 56.048 -0.549 0.000 1.181 315 H CB 2.551 32.059 29.762 -0.423 0.000 1.743 315 H HN 0.751 nan 8.280 nan 0.000 0.547 316 G N 0.462 108.766 108.800 -0.827 0.000 2.454 316 G HA2 0.441 4.401 3.960 0.000 0.000 0.329 316 G HA3 0.441 4.401 3.960 0.000 0.000 0.329 316 G C -0.936 173.701 174.900 -0.438 0.000 1.177 316 G CA -0.607 44.006 45.100 -0.812 0.000 0.951 316 G HN 0.530 nan 8.290 nan 0.000 0.485 317 V N 0.116 119.998 119.914 -0.053 0.000 3.109 317 V HA 0.626 4.746 4.120 0.000 0.000 0.317 317 V C -0.616 175.585 176.094 0.178 0.000 1.074 317 V CA -0.843 61.479 62.300 0.037 0.000 1.033 317 V CB 1.300 33.179 31.823 0.093 0.000 1.111 317 V HN 0.627 nan 8.190 nan 0.000 0.458 318 Y N 1.472 121.972 120.300 0.332 0.000 2.392 318 Y HA 0.375 4.925 4.550 0.000 0.000 0.323 318 Y C -0.345 175.737 175.900 0.304 0.000 1.291 318 Y CA -0.173 58.118 58.100 0.318 0.000 1.345 318 Y CB 0.869 39.459 38.460 0.216 0.000 1.320 318 Y HN 0.644 nan 8.280 nan 0.000 0.518 319 Y N 1.745 122.282 120.300 0.395 0.000 2.299 319 Y HA 0.210 4.760 4.550 0.000 0.000 0.326 319 Y C -0.600 175.404 175.900 0.173 0.000 1.164 319 Y CA -1.073 57.190 58.100 0.271 0.000 1.234 319 Y CB 0.793 39.494 38.460 0.402 0.000 1.219 319 Y HN 0.488 nan 8.280 nan 0.000 0.497 320 D N 7.751 127.803 120.400 -0.579 0.000 2.440 320 D HA 0.314 4.954 4.640 0.000 0.000 0.252 320 D C -2.318 173.464 176.300 -0.863 0.000 1.180 320 D CA -2.406 51.279 54.000 -0.526 0.000 0.894 320 D CB 1.983 42.649 40.800 -0.222 0.000 1.111 320 D HN 0.297 nan 8.370 nan 0.000 0.544 321 P HA -0.126 nan 4.420 nan 0.000 0.220 321 P C 0.986 178.158 177.300 -0.213 0.000 1.144 321 P CA 0.956 63.775 63.100 -0.469 0.000 0.800 321 P CB 0.137 31.762 31.700 -0.124 0.000 0.772 322 S N -2.387 113.198 115.700 -0.192 0.000 2.754 322 S HA 0.127 4.598 4.470 0.000 0.000 0.223 322 S C 0.511 175.049 174.600 -0.102 0.000 0.951 322 S CA 0.007 58.142 58.200 -0.107 0.000 0.954 322 S CB -0.711 62.438 63.200 -0.084 0.000 0.780 322 S HN 0.104 nan 8.310 nan 0.000 0.509 323 K N 0.536 120.856 120.400 -0.133 0.000 2.482 323 K HA 0.414 4.734 4.320 0.000 0.000 0.257 323 K C -1.587 174.958 176.600 -0.091 0.000 0.969 323 K CA -0.921 55.302 56.287 -0.106 0.000 0.842 323 K CB 1.105 33.535 32.500 -0.115 0.000 1.359 323 K HN 0.015 nan 8.250 nan 0.000 0.441 324 D N 1.521 121.868 120.400 -0.089 0.000 2.341 324 D HA 0.146 4.786 4.640 0.000 0.000 0.245 324 D C -0.025 176.174 176.300 -0.169 0.000 1.106 324 D CA -0.155 53.781 54.000 -0.106 0.000 0.905 324 D CB 0.788 41.524 40.800 -0.106 0.000 1.202 324 D HN 0.108 nan 8.370 nan 0.000 0.426 325 L N 2.027 123.111 121.223 -0.232 0.000 2.395 325 L HA 0.382 4.722 4.340 0.000 0.000 0.269 325 L C 0.428 177.048 176.870 -0.416 0.000 1.133 325 L CA -0.124 54.486 54.840 -0.383 0.000 0.812 325 L CB 0.513 42.266 42.059 -0.510 0.000 1.125 325 L HN 0.267 nan 8.230 nan 0.000 0.452 326 I N 1.683 121.913 120.570 -0.566 0.000 2.466 326 I HA 0.473 4.643 4.170 0.000 0.000 0.289 326 I C -0.143 175.549 176.117 -0.709 0.000 1.026 326 I CA -0.437 60.470 61.300 -0.656 0.000 1.078 326 I CB 2.062 39.582 38.000 -0.800 0.000 1.249 326 I HN 0.637 nan 8.210 nan 0.000 0.429 327 A N 5.796 128.271 122.820 -0.576 0.000 2.303 327 A HA 0.711 5.031 4.320 0.000 0.000 0.320 327 A C -0.617 176.885 177.584 -0.137 0.000 1.192 327 A CA -0.449 51.347 52.037 -0.400 0.000 0.821 327 A CB 0.758 19.352 19.000 -0.677 0.000 1.188 327 A HN 0.733 nan 8.150 nan 0.000 0.492 328 E N 1.661 121.882 120.200 0.034 0.000 2.199 328 E HA 0.592 4.942 4.350 0.000 0.000 0.269 328 E C -1.199 175.540 176.600 0.232 0.000 0.899 328 E CA -0.402 56.091 56.400 0.155 0.000 0.772 328 E CB 2.135 31.966 29.700 0.220 0.000 1.155 328 E HN 0.642 nan 8.360 nan 0.000 0.408 329 I N 2.258 122.960 120.570 0.220 0.000 2.509 329 I HA 0.289 4.459 4.170 0.000 0.000 0.293 329 I C -0.727 175.544 176.117 0.256 0.000 1.020 329 I CA -0.964 60.491 61.300 0.259 0.000 1.088 329 I CB 1.846 39.949 38.000 0.171 0.000 1.267 329 I HN 0.318 nan 8.210 nan 0.000 0.430 330 Q N 4.436 124.409 119.800 0.288 0.000 2.353 330 Q HA 0.405 4.745 4.340 0.000 0.000 0.268 330 Q C -0.680 175.470 176.000 0.249 0.000 1.045 330 Q CA -0.761 55.176 55.803 0.223 0.000 0.811 330 Q CB 2.580 31.392 28.738 0.124 0.000 1.305 330 Q HN 0.366 nan 8.270 nan 0.000 0.447 331 K N 1.952 122.414 120.400 0.104 0.000 2.270 331 K HA 0.257 4.577 4.320 0.000 0.000 0.276 331 K C -1.027 175.413 176.600 -0.266 0.000 1.023 331 K CA -0.108 55.954 56.287 -0.375 0.000 0.955 331 K CB 0.509 32.708 32.500 -0.501 0.000 0.975 331 K HN 0.744 nan 8.250 nan 0.000 0.471 332 Q N 2.012 121.588 119.800 -0.374 0.000 2.605 332 Q HA 0.397 4.737 4.340 0.000 0.000 0.228 332 Q C -0.700 175.157 176.000 -0.239 0.000 0.805 332 Q CA -0.790 54.883 55.803 -0.216 0.000 0.894 332 Q CB 1.090 29.763 28.738 -0.109 0.000 1.469 332 Q HN 0.861 nan 8.270 nan 0.000 0.445 333 G N 1.777 110.447 108.800 -0.216 0.000 2.721 333 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 333 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 333 G C -0.989 173.767 174.900 -0.240 0.000 1.236 333 G CA -1.071 43.919 45.100 -0.183 0.000 0.786 333 G HN 0.491 nan 8.290 nan 0.000 0.616 334 Q N 0.523 120.226 119.800 -0.161 0.000 2.337 334 Q HA 0.449 4.789 4.340 0.000 0.000 0.270 334 Q C 1.647 177.585 176.000 -0.103 0.000 1.002 334 Q CA 1.401 57.126 55.803 -0.130 0.000 0.888 334 Q CB 0.876 29.566 28.738 -0.080 0.000 1.222 334 Q HN 2.411 nan 8.270 nan 0.000 0.400 335 G N 2.783 111.555 108.800 -0.046 0.000 2.458 335 G HA2 -0.317 3.643 3.960 0.000 0.000 0.237 335 G HA3 -0.317 3.643 3.960 0.000 0.000 0.237 335 G C 0.103 175.036 174.900 0.054 0.000 1.113 335 G CA 0.273 45.408 45.100 0.058 0.000 0.655 335 G HN 0.533 nan 8.290 nan 0.000 0.513 336 Q N -0.388 119.310 119.800 -0.171 0.000 2.241 336 Q HA 0.591 4.931 4.340 0.000 0.000 0.254 336 Q C -0.767 175.001 176.000 -0.387 0.000 0.917 336 Q CA -0.525 55.206 55.803 -0.119 0.000 0.919 336 Q CB 1.039 29.716 28.738 -0.103 0.000 1.237 336 Q HN 0.481 nan 8.270 nan 0.000 0.434 337 W N 0.135 121.519 121.300 0.140 0.000 2.975 337 W HA 0.631 5.291 4.660 0.000 0.000 0.342 337 W C -0.413 176.218 176.519 0.186 0.000 1.168 337 W CA -0.660 56.790 57.345 0.175 0.000 1.141 337 W CB 1.973 31.580 29.460 0.246 0.000 1.445 337 W HN 0.381 nan 8.180 nan 0.000 0.560 338 T N 1.047 115.852 114.554 0.419 0.000 2.956 338 T HA 0.637 4.987 4.350 0.000 0.000 0.312 338 T C -1.818 173.076 174.700 0.324 0.000 1.151 338 T CA -0.511 61.752 62.100 0.271 0.000 1.024 338 T CB 0.654 69.593 68.868 0.118 0.000 1.140 338 T HN 0.405 nan 8.240 nan 0.000 0.473 339 Y N 1.425 121.825 120.300 0.166 0.000 2.609 339 Y HA 0.881 5.431 4.550 0.000 0.000 0.342 339 Y C -1.264 174.714 175.900 0.130 0.000 1.058 339 Y CA -1.243 56.945 58.100 0.147 0.000 1.055 339 Y CB 1.404 39.948 38.460 0.140 0.000 1.292 339 Y HN 0.515 nan 8.280 nan 0.000 0.476 340 Q N 2.128 122.096 119.800 0.279 0.000 2.331 340 Q HA 0.676 5.016 4.340 0.000 0.000 0.272 340 Q C -1.543 174.580 176.000 0.206 0.000 1.062 340 Q CA -0.545 55.383 55.803 0.207 0.000 0.806 340 Q CB 3.254 32.130 28.738 0.229 0.000 1.312 340 Q HN 0.744 nan 8.270 nan 0.000 0.431 341 I N 3.127 123.801 120.570 0.172 0.000 2.436 341 I HA 0.604 4.774 4.170 0.000 0.000 0.289 341 I C -1.023 175.105 176.117 0.018 0.000 1.010 341 I CA -1.116 60.176 61.300 -0.013 0.000 1.098 341 I CB 0.756 38.766 38.000 0.016 0.000 1.266 341 I HN 0.670 nan 8.210 nan 0.000 0.434 342 Y N 3.104 123.348 120.300 -0.094 0.000 2.689 342 Y HA 0.538 5.088 4.550 0.000 0.000 0.333 342 Y C -0.130 175.673 175.900 -0.162 0.000 1.190 342 Y CA -0.907 57.132 58.100 -0.102 0.000 1.063 342 Y CB 1.111 39.521 38.460 -0.083 0.000 1.294 342 Y HN 0.452 nan 8.280 nan 0.000 0.466 343 Q N -0.622 119.262 119.800 0.140 0.000 2.471 343 Q HA 0.242 4.582 4.340 0.000 0.000 0.259 343 Q C -0.702 175.366 176.000 0.114 0.000 0.850 343 Q CA 0.055 55.876 55.803 0.029 0.000 0.981 343 Q CB 1.090 29.800 28.738 -0.046 0.000 1.180 343 Q HN 0.540 nan 8.270 nan 0.000 0.571 344 E N 1.974 122.226 120.200 0.088 0.000 2.133 344 E HA 0.297 4.647 4.350 0.000 0.000 0.274 344 E C -2.553 173.870 176.600 -0.294 0.000 0.930 344 E CA -2.444 53.923 56.400 -0.055 0.000 0.770 344 E CB 1.248 30.905 29.700 -0.073 0.000 1.104 344 E HN -0.084 nan 8.360 nan 0.000 0.403 345 P HA -0.149 nan 4.420 nan 0.000 0.248 345 P C -0.400 176.161 177.300 -1.231 0.000 1.127 345 P CA 1.055 63.312 63.100 -1.405 0.000 0.801 345 P CB -0.490 30.577 31.700 -1.055 0.000 0.732 346 F N 0.517 119.879 119.950 -0.981 0.000 2.656 346 F HA -0.260 4.267 4.527 0.000 0.000 0.381 346 F C 0.862 176.489 175.800 -0.288 0.000 0.603 346 F CA 0.290 57.981 58.000 -0.515 0.000 1.335 346 F CB -1.417 37.377 39.000 -0.343 0.000 1.836 346 F HN 0.301 nan 8.300 nan 0.000 0.290 347 K N 2.307 122.617 120.400 -0.151 0.000 2.142 347 K HA 0.165 4.485 4.320 0.000 0.000 0.250 347 K C -0.005 176.608 176.600 0.021 0.000 1.148 347 K CA -0.347 55.905 56.287 -0.058 0.000 1.040 347 K CB 0.002 32.479 32.500 -0.038 0.000 1.569 347 K HN 0.075 nan 8.250 nan 0.000 0.361 348 N N 2.308 121.021 118.700 0.022 0.000 2.447 348 N HA -0.052 4.688 4.740 0.000 0.000 0.263 348 N C 1.110 176.695 175.510 0.126 0.000 1.226 348 N CA 0.062 53.176 53.050 0.106 0.000 0.906 348 N CB 0.644 39.152 38.487 0.035 0.000 1.060 348 N HN 0.251 nan 8.380 nan 0.000 0.468 349 L N 2.468 123.823 121.223 0.221 0.000 2.044 349 L HA -0.030 4.310 4.340 0.000 0.000 0.205 349 L C 1.218 178.418 176.870 0.549 0.000 1.075 349 L CA 1.613 56.678 54.840 0.375 0.000 0.747 349 L CB -0.383 41.867 42.059 0.318 0.000 0.903 349 L HN 0.698 nan 8.230 nan 0.000 0.435 350 K N -3.426 117.232 120.400 0.429 0.000 2.556 350 K HA 0.532 4.852 4.320 0.000 0.000 0.289 350 K C -1.124 175.611 176.600 0.224 0.000 1.040 350 K CA -0.801 55.744 56.287 0.430 0.000 0.894 350 K CB 1.583 34.406 32.500 0.538 0.000 1.547 350 K HN -0.296 nan 8.250 nan 0.000 0.417 351 T N -1.007 113.619 114.554 0.120 0.000 2.896 351 T HA 0.800 5.151 4.350 0.000 0.000 0.297 351 T C -1.134 173.381 174.700 -0.307 0.000 1.108 351 T CA -0.139 61.911 62.100 -0.083 0.000 1.004 351 T CB 1.871 70.697 68.868 -0.069 0.000 1.159 351 T HN 0.917 nan 8.240 nan 0.000 0.499 352 G N 1.127 109.439 108.800 -0.813 0.000 2.550 352 G HA2 0.691 4.651 3.960 0.000 0.000 0.293 352 G HA3 0.691 4.651 3.960 0.000 0.000 0.293 352 G C -2.108 172.353 174.900 -0.733 0.000 1.402 352 G CA -0.945 43.617 45.100 -0.897 0.000 0.784 352 G HN 0.816 nan 8.290 nan 0.000 0.482 353 K N -1.542 118.786 120.400 -0.121 0.000 2.482 353 K HA 0.775 5.095 4.320 0.000 0.000 0.257 353 K C -2.126 174.741 176.600 0.446 0.000 0.969 353 K CA -1.141 55.262 56.287 0.193 0.000 0.842 353 K CB 2.847 35.414 32.500 0.112 0.000 1.359 353 K HN 0.653 nan 8.250 nan 0.000 0.441 354 Y N 0.588 121.083 120.300 0.326 0.000 2.396 354 Y HA 0.566 5.116 4.550 0.000 0.000 0.332 354 Y C -0.869 175.215 175.900 0.306 0.000 1.034 354 Y CA -0.354 57.912 58.100 0.277 0.000 1.057 354 Y CB 1.996 40.588 38.460 0.219 0.000 1.220 354 Y HN 0.908 nan 8.280 nan 0.000 0.440 355 A N 4.480 127.146 122.820 -0.256 0.000 2.538 355 A HA 0.591 4.911 4.320 0.000 0.000 0.214 355 A C 0.098 177.405 177.584 -0.461 0.000 2.355 355 A CA 0.324 52.259 52.037 -0.170 0.000 1.493 355 A CB -0.239 18.712 19.000 -0.083 0.000 1.143 355 A HN 0.837 nan 8.150 nan 0.000 0.452 356 R N -0.866 119.413 120.500 -0.368 0.000 1.639 356 R HA -0.125 4.215 4.340 0.000 0.000 0.381 356 R C -1.072 175.145 176.300 -0.137 0.000 1.282 356 R CA 0.638 56.548 56.100 -0.317 0.000 1.204 356 R CB -1.330 28.647 30.300 -0.539 0.000 3.444 356 R HN 0.467 nan 8.270 nan 0.000 0.482 357 M N 5.657 125.229 119.600 -0.046 0.000 2.077 357 M HA 0.203 4.683 4.480 0.000 0.000 0.348 357 M C 0.349 176.663 176.300 0.023 0.000 1.252 357 M CA -0.123 55.184 55.300 0.011 0.000 1.096 357 M CB 1.271 33.876 32.600 0.009 0.000 1.568 357 M HN 0.480 nan 8.290 nan 0.000 0.456 358 R N 2.422 122.956 120.500 0.057 0.000 2.429 358 R HA 0.389 4.729 4.340 0.000 0.000 0.302 358 R C 0.629 176.959 176.300 0.050 0.000 1.268 358 R CA 0.405 56.544 56.100 0.064 0.000 1.090 358 R CB -0.131 30.225 30.300 0.092 0.000 1.102 358 R HN 1.010 nan 8.270 nan 0.000 0.522 359 G N 1.128 109.941 108.800 0.022 0.000 2.627 359 G HA2 -0.257 3.703 3.960 0.000 0.000 0.214 359 G HA3 -0.257 3.703 3.960 0.000 0.000 0.214 359 G C 0.353 175.205 174.900 -0.080 0.000 1.331 359 G CA -0.332 44.758 45.100 -0.016 0.000 0.891 359 G HN 0.511 nan 8.290 nan 0.000 0.539 360 A N -1.173 121.507 122.820 -0.233 0.000 1.903 360 A HA 0.407 4.727 4.320 0.000 0.000 0.213 360 A C 0.982 178.351 177.584 -0.359 0.000 1.185 360 A CA 2.015 53.808 52.037 -0.407 0.000 0.628 360 A CB -0.229 18.327 19.000 -0.740 0.000 0.830 360 A HN 1.136 nan 8.150 nan 0.000 0.446 361 H N -1.475 117.641 119.070 0.077 0.000 2.600 361 H HA 0.660 5.216 4.556 0.000 0.000 0.357 361 H C -0.708 174.665 175.328 0.075 0.000 1.106 361 H CA 0.052 56.141 56.048 0.068 0.000 1.193 361 H CB 1.392 31.194 29.762 0.066 0.000 1.594 361 H HN 0.173 nan 8.280 nan 0.000 0.526 362 T N 1.233 115.885 114.554 0.162 0.000 2.711 362 T HA 0.404 4.754 4.350 0.000 0.000 0.302 362 T C -1.330 173.389 174.700 0.032 0.000 1.373 362 T CA -0.850 61.301 62.100 0.086 0.000 1.000 362 T CB 1.752 70.664 68.868 0.073 0.000 1.483 362 T HN 0.921 nan 8.240 nan 0.000 0.499 363 N N -0.127 118.534 118.700 -0.066 0.000 2.774 363 N HA 0.488 5.228 4.740 0.000 0.000 0.264 363 N C -0.157 175.297 175.510 -0.093 0.000 1.415 363 N CA -0.687 52.302 53.050 -0.102 0.000 0.815 363 N CB 0.525 38.864 38.487 -0.247 0.000 1.514 363 N HN 0.338 nan 8.380 nan 0.000 0.523 364 D N -0.348 120.052 120.400 -0.001 0.000 2.123 364 D HA -0.106 4.534 4.640 0.000 0.000 0.196 364 D C 1.690 177.935 176.300 -0.092 0.000 0.992 364 D CA 1.116 55.210 54.000 0.155 0.000 0.833 364 D CB -0.264 40.700 40.800 0.272 0.000 0.954 364 D HN 0.345 nan 8.370 nan 0.000 0.455 365 V N 0.687 120.391 119.914 -0.351 0.000 2.332 365 V HA -0.274 3.846 4.120 0.000 0.000 0.248 365 V C 2.268 178.048 176.094 -0.524 0.000 1.055 365 V CA 1.679 63.660 62.300 -0.532 0.000 1.038 365 V CB -0.368 30.848 31.823 -1.011 0.000 0.651 365 V HN 0.176 nan 8.190 nan 0.000 0.450 366 K N -0.554 119.501 120.400 -0.575 0.000 2.057 366 K HA -0.178 4.142 4.320 0.000 0.000 0.207 366 K C 2.344 178.818 176.600 -0.210 0.000 1.049 366 K CA 1.435 57.538 56.287 -0.307 0.000 0.931 366 K CB -0.209 32.161 32.500 -0.217 0.000 0.714 366 K HN 0.501 nan 8.250 nan 0.000 0.440 367 Q N 0.284 119.970 119.800 -0.190 0.000 2.119 367 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 367 Q C 2.139 177.740 176.000 -0.666 0.000 0.972 367 Q CA 0.923 56.593 55.803 -0.221 0.000 0.847 367 Q CB -0.075 28.709 28.738 0.078 0.000 0.903 367 Q HN 0.189 nan 8.270 nan 0.000 0.433 368 L N 0.447 121.234 121.223 -0.727 0.000 2.093 368 L HA -0.129 4.211 4.340 0.000 0.000 0.208 368 L C 2.104 178.584 176.870 -0.650 0.000 1.085 368 L CA 1.833 56.152 54.840 -0.869 0.000 0.755 368 L CB -0.690 41.023 42.059 -0.576 0.000 0.904 368 L HN 0.089 nan 8.230 nan 0.000 0.435 369 T N -0.681 113.627 114.554 -0.410 0.000 2.708 369 T HA -0.177 4.173 4.350 0.000 0.000 0.266 369 T C 1.679 176.152 174.700 -0.379 0.000 1.037 369 T CA 1.652 63.568 62.100 -0.307 0.000 1.146 369 T CB -0.208 68.643 68.868 -0.029 0.000 0.865 369 T HN 0.427 nan 8.240 nan 0.000 0.435 370 E N 1.115 121.100 120.200 -0.359 0.000 2.085 370 E HA -0.117 4.233 4.350 0.000 0.000 0.194 370 E C 2.474 178.642 176.600 -0.719 0.000 0.994 370 E CA 1.153 57.332 56.400 -0.368 0.000 0.801 370 E CB -0.221 29.377 29.700 -0.170 0.000 0.743 370 E HN 0.492 nan 8.360 nan 0.000 0.453 371 A N 0.643 122.829 122.820 -1.056 0.000 1.929 371 A HA -0.091 4.229 4.320 0.000 0.000 0.216 371 A C 2.455 179.593 177.584 -0.744 0.000 1.176 371 A CA 0.784 52.088 52.037 -1.222 0.000 0.628 371 A CB -0.466 17.847 19.000 -1.144 0.000 0.816 371 A HN 0.123 nan 8.150 nan 0.000 0.444 372 V N -0.085 119.401 119.914 -0.713 0.000 2.392 372 V HA -0.280 3.840 4.120 0.000 0.000 0.249 372 V C 2.771 178.561 176.094 -0.506 0.000 1.059 372 V CA 2.442 64.267 62.300 -0.792 0.000 1.051 372 V CB -0.559 30.594 31.823 -1.117 0.000 0.658 372 V HN 0.693 nan 8.190 nan 0.000 0.455 373 Q N 0.496 120.052 119.800 -0.406 0.000 2.046 373 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 373 Q C 2.301 178.202 176.000 -0.165 0.000 0.975 373 Q CA 1.850 57.517 55.803 -0.226 0.000 0.836 373 Q CB -0.482 28.156 28.738 -0.167 0.000 0.896 373 Q HN 0.519 nan 8.270 nan 0.000 0.428 374 K N 0.197 120.461 120.400 -0.228 0.000 2.020 374 K HA -0.181 4.139 4.320 0.000 0.000 0.212 374 K C 2.020 178.537 176.600 -0.139 0.000 1.050 374 K CA 1.798 57.996 56.287 -0.149 0.000 0.929 374 K CB -0.465 31.935 32.500 -0.167 0.000 0.714 374 K HN 0.369 nan 8.250 nan 0.000 0.443 375 I N 1.029 121.458 120.570 -0.234 0.000 2.286 375 I HA -0.251 3.919 4.170 0.000 0.000 0.248 375 I C 2.180 178.307 176.117 0.016 0.000 1.115 375 I CA 1.454 62.643 61.300 -0.185 0.000 1.392 375 I CB -0.334 37.524 38.000 -0.238 0.000 1.065 375 I HN 0.242 nan 8.210 nan 0.000 0.418 376 T N -0.147 114.455 114.554 0.081 0.000 2.746 376 T HA -0.156 4.194 4.350 0.000 0.000 0.267 376 T C 1.907 176.641 174.700 0.057 0.000 1.039 376 T CA 1.987 64.159 62.100 0.119 0.000 1.142 376 T CB -0.364 68.566 68.868 0.105 0.000 0.866 376 T HN 0.374 nan 8.240 nan 0.000 0.444 377 T N 1.643 116.210 114.554 0.021 0.000 2.708 377 T HA -0.108 4.243 4.350 0.000 0.000 0.266 377 T C 1.892 176.594 174.700 0.003 0.000 1.037 377 T CA 1.387 63.496 62.100 0.016 0.000 1.146 377 T CB -0.304 68.570 68.868 0.009 0.000 0.865 377 T HN 0.526 nan 8.240 nan 0.000 0.435 378 E N 0.843 121.038 120.200 -0.008 0.000 2.070 378 E HA -0.185 4.165 4.350 0.000 0.000 0.197 378 E C 2.320 178.881 176.600 -0.065 0.000 1.004 378 E CA 1.598 57.974 56.400 -0.041 0.000 0.805 378 E CB -0.093 29.598 29.700 -0.015 0.000 0.744 378 E HN 0.391 nan 8.360 nan 0.000 0.451 379 S N 0.418 116.157 115.700 0.064 0.000 2.356 379 S HA -0.143 4.327 4.470 0.000 0.000 0.223 379 S C 2.004 176.674 174.600 0.118 0.000 1.032 379 S CA 1.173 59.514 58.200 0.236 0.000 1.005 379 S CB -0.263 63.105 63.200 0.280 0.000 0.867 379 S HN 0.296 nan 8.310 nan 0.000 0.449 380 I N 1.239 121.847 120.570 0.063 0.000 2.208 380 I HA -0.172 3.999 4.170 0.000 0.000 0.245 380 I C 2.221 178.330 176.117 -0.014 0.000 1.097 380 I CA 0.930 62.255 61.300 0.042 0.000 1.363 380 I CB -0.501 37.524 38.000 0.042 0.000 1.051 380 I HN 0.153 nan 8.210 nan 0.000 0.413 381 V N 1.208 121.089 119.914 -0.055 0.000 2.261 381 V HA -0.294 3.827 4.120 0.000 0.000 0.246 381 V C 2.252 178.230 176.094 -0.193 0.000 1.047 381 V CA 2.041 64.286 62.300 -0.091 0.000 1.015 381 V CB -0.365 31.408 31.823 -0.085 0.000 0.642 381 V HN 0.318 nan 8.190 nan 0.000 0.446 382 I N -1.692 118.645 120.570 -0.389 0.000 2.233 382 I HA -0.178 3.992 4.170 0.000 0.000 0.243 382 I C 2.077 177.732 176.117 -0.771 0.000 1.093 382 I CA 1.605 62.457 61.300 -0.748 0.000 1.380 382 I CB -0.259 36.860 38.000 -1.469 0.000 1.067 382 I HN 0.413 nan 8.210 nan 0.000 0.413 383 W N 0.199 121.368 121.300 -0.219 0.000 2.998 383 W HA 0.362 5.022 4.660 0.000 0.000 0.336 383 W C 1.388 177.813 176.519 -0.157 0.000 1.112 383 W CA 0.584 57.715 57.345 -0.356 0.000 1.682 383 W CB -0.191 28.936 29.460 -0.554 0.000 1.065 383 W HN 0.329 nan 8.180 nan 0.000 0.570 384 G N 2.544 111.390 108.800 0.076 0.000 2.160 384 G HA2 -0.309 3.651 3.960 0.000 0.000 0.251 384 G HA3 -0.309 3.651 3.960 0.000 0.000 0.251 384 G C 0.173 175.134 174.900 0.102 0.000 1.008 384 G CA 1.062 46.208 45.100 0.077 0.000 0.724 384 G HN 0.377 nan 8.290 nan 0.000 0.514 385 K N -1.864 118.613 120.400 0.127 0.000 2.578 385 K HA 0.723 5.043 4.320 0.000 0.000 0.287 385 K C -0.391 176.262 176.600 0.088 0.000 1.010 385 K CA -0.445 55.900 56.287 0.098 0.000 0.889 385 K CB 0.735 33.289 32.500 0.090 0.000 1.514 385 K HN 0.550 nan 8.250 nan 0.000 0.424 386 T N -0.784 113.799 114.554 0.047 0.000 2.902 386 T HA 0.591 4.941 4.350 0.000 0.000 0.283 386 T C -2.275 172.368 174.700 -0.096 0.000 1.009 386 T CA -1.555 60.551 62.100 0.011 0.000 1.051 386 T CB 1.207 70.111 68.868 0.059 0.000 0.999 386 T HN 0.498 nan 8.240 nan 0.000 0.474 387 P HA 0.413 nan 4.420 nan 0.000 0.281 387 P C -1.026 176.002 177.300 -0.454 0.000 1.264 387 P CA -0.950 61.897 63.100 -0.423 0.000 0.824 387 P CB 0.877 32.197 31.700 -0.634 0.000 1.092 388 K N 0.971 121.156 120.400 -0.358 0.000 2.339 388 K HA 0.320 4.640 4.320 0.000 0.000 0.286 388 K C -0.237 176.163 176.600 -0.334 0.000 1.050 388 K CA -0.066 56.080 56.287 -0.235 0.000 0.956 388 K CB -0.024 32.382 32.500 -0.156 0.000 0.990 388 K HN 0.304 nan 8.250 nan 0.000 0.475 389 F N 2.071 121.978 119.950 -0.072 0.000 2.377 389 F HA 0.277 4.804 4.527 0.000 0.000 0.328 389 F C 0.651 176.463 175.800 0.019 0.000 1.094 389 F CA -0.321 57.641 58.000 -0.062 0.000 1.093 389 F CB 1.056 39.992 39.000 -0.108 0.000 1.214 389 F HN 0.163 nan 8.300 nan 0.000 0.518 390 K N 4.319 124.848 120.400 0.215 0.000 2.604 390 K HA 0.503 4.823 4.320 0.000 0.000 0.247 390 K C -1.447 175.265 176.600 0.187 0.000 0.956 390 K CA -0.439 55.960 56.287 0.187 0.000 0.896 390 K CB 1.839 34.400 32.500 0.103 0.000 1.131 390 K HN 0.483 nan 8.250 nan 0.000 0.440 391 L N 3.742 125.111 121.223 0.243 0.000 2.334 391 L HA 0.460 4.800 4.340 0.000 0.000 0.273 391 L C -1.989 175.015 176.870 0.222 0.000 1.013 391 L CA -2.223 52.699 54.840 0.136 0.000 0.816 391 L CB 1.856 43.830 42.059 -0.141 0.000 1.278 391 L HN 0.355 nan 8.230 nan 0.000 0.431 392 P HA 0.235 nan 4.420 nan 0.000 0.218 392 P C -0.673 176.836 177.300 0.349 0.000 1.793 392 P CA 0.332 63.589 63.100 0.262 0.000 0.941 392 P CB 0.239 32.059 31.700 0.200 0.000 1.919 393 I N -0.446 120.411 120.570 0.478 0.000 2.743 393 I HA 0.217 4.387 4.170 0.000 0.000 0.292 393 I C -0.927 175.379 176.117 0.316 0.000 1.343 393 I CA -0.847 60.623 61.300 0.283 0.000 1.038 393 I CB 2.583 40.636 38.000 0.089 0.000 1.311 393 I HN -0.195 nan 8.210 nan 0.000 0.426 394 Q N 5.639 125.427 119.800 -0.020 0.000 2.352 394 Q HA 0.177 4.517 4.340 0.000 0.000 0.260 394 Q C 0.652 176.796 176.000 0.240 0.000 0.976 394 Q CA -0.194 55.497 55.803 -0.186 0.000 0.881 394 Q CB 1.301 29.878 28.738 -0.269 0.000 1.235 394 Q HN 0.561 nan 8.270 nan 0.000 0.419 395 K N 2.162 122.686 120.400 0.208 0.000 2.020 395 K HA -0.245 4.075 4.320 0.000 0.000 0.212 395 K C 1.643 178.436 176.600 0.320 0.000 1.050 395 K CA 1.614 58.087 56.287 0.309 0.000 0.929 395 K CB -0.003 32.506 32.500 0.014 0.000 0.714 395 K HN 0.698 nan 8.250 nan 0.000 0.443 396 E N 0.226 120.509 120.200 0.138 0.000 2.130 396 E HA -0.167 4.183 4.350 0.000 0.000 0.196 396 E C 1.652 178.320 176.600 0.113 0.000 0.998 396 E CA 1.751 58.211 56.400 0.100 0.000 0.806 396 E CB 0.116 29.826 29.700 0.015 0.000 0.738 396 E HN 0.254 nan 8.360 nan 0.000 0.459 397 T N 0.712 115.332 114.554 0.110 0.000 2.701 397 T HA -0.189 4.161 4.350 0.000 0.000 0.263 397 T C 1.263 176.082 174.700 0.199 0.000 1.040 397 T CA 1.184 63.340 62.100 0.092 0.000 1.147 397 T CB -0.582 68.307 68.868 0.035 0.000 0.865 397 T HN 0.453 nan 8.240 nan 0.000 0.426 398 W N 2.275 123.665 121.300 0.151 0.000 2.335 398 W HA -0.194 4.466 4.660 0.000 0.000 0.311 398 W C 1.867 178.622 176.519 0.392 0.000 1.213 398 W CA 1.588 59.079 57.345 0.243 0.000 1.274 398 W CB -0.377 29.247 29.460 0.272 0.000 1.148 398 W HN 0.227 nan 8.180 nan 0.000 0.498 399 E N 0.136 120.625 120.200 0.482 0.000 2.086 399 E HA -0.218 4.132 4.350 0.000 0.000 0.200 399 E C 2.201 178.707 176.600 -0.156 0.000 1.012 399 E CA 2.908 59.467 56.400 0.265 0.000 0.812 399 E CB -1.022 28.828 29.700 0.249 0.000 0.743 399 E HN 0.115 nan 8.360 nan 0.000 0.453 400 T N 0.419 114.939 114.554 -0.056 0.000 2.684 400 T HA -0.182 4.168 4.350 0.000 0.000 0.267 400 T C 1.342 175.940 174.700 -0.170 0.000 1.036 400 T CA 1.370 63.399 62.100 -0.119 0.000 1.148 400 T CB -0.423 68.424 68.868 -0.036 0.000 0.863 400 T HN 0.415 nan 8.240 nan 0.000 0.436 401 W N 1.748 122.874 121.300 -0.289 0.000 2.352 401 W HA -0.152 4.508 4.660 0.000 0.000 0.322 401 W C 2.430 178.749 176.519 -0.334 0.000 1.208 401 W CA 1.591 58.736 57.345 -0.333 0.000 1.286 401 W CB -0.745 28.481 29.460 -0.390 0.000 1.167 401 W HN 0.508 nan 8.180 nan 0.000 0.469 402 W N 2.899 123.870 121.300 -0.549 0.000 2.342 402 W HA -0.237 4.423 4.660 -0.000 0.000 0.297 402 W C 2.051 178.351 176.519 -0.365 0.000 1.213 402 W CA 2.591 59.598 57.345 -0.564 0.000 1.251 402 W CB -1.544 27.597 29.460 -0.532 0.000 1.136 402 W HN -0.016 nan 8.180 nan 0.000 0.526 403 T N -0.450 113.415 114.554 -1.149 0.000 2.777 403 T HA -0.194 4.156 4.350 0.000 0.000 0.266 403 T C 1.513 175.887 174.700 -0.544 0.000 1.040 403 T CA 1.777 63.195 62.100 -1.136 0.000 1.141 403 T CB -0.793 67.395 68.868 -1.133 0.000 0.868 403 T HN 0.330 nan 8.240 nan 0.000 0.444 404 E N -0.282 119.634 120.200 -0.473 0.000 2.358 404 E HA 0.079 4.429 4.350 0.000 0.000 0.195 404 E C -0.081 176.328 176.600 -0.319 0.000 1.010 404 E CA -0.059 56.147 56.400 -0.324 0.000 0.856 404 E CB -0.000 29.541 29.700 -0.266 0.000 0.795 404 E HN 0.533 nan 8.360 nan 0.000 0.504 405 Y N 1.335 121.207 120.300 -0.713 0.000 2.309 405 Y HA -0.049 4.501 4.550 0.000 0.000 0.327 405 Y C 0.856 176.452 175.900 -0.507 0.000 1.172 405 Y CA -1.596 55.978 58.100 -0.877 0.000 1.280 405 Y CB 0.387 37.946 38.460 -1.502 0.000 1.234 405 Y HN 0.076 nan 8.280 nan 0.000 0.512 406 W N 2.742 123.663 121.300 -0.633 0.000 2.518 406 W HA 0.069 4.729 4.660 0.000 0.000 0.273 406 W C -0.071 176.151 176.519 -0.495 0.000 1.247 406 W CA -0.051 57.013 57.345 -0.469 0.000 1.288 406 W CB -0.287 28.958 29.460 -0.358 0.000 1.107 406 W HN 0.466 nan 8.180 nan 0.000 0.586 407 Q N 1.336 120.424 119.800 -1.187 0.000 2.392 407 Q HA 0.356 4.696 4.340 0.000 0.000 0.262 407 Q C -0.033 175.832 176.000 -0.225 0.000 1.003 407 Q CA -0.123 55.320 55.803 -0.600 0.000 0.888 407 Q CB 1.392 29.603 28.738 -0.879 0.000 1.260 407 Q HN 0.056 nan 8.270 nan 0.000 0.435 408 A N 2.258 125.060 122.820 -0.030 0.000 2.366 408 A HA 0.466 4.786 4.320 0.000 0.000 0.272 408 A C -0.149 177.482 177.584 0.078 0.000 1.135 408 A CA -0.093 51.972 52.037 0.047 0.000 0.804 408 A CB 0.308 19.340 19.000 0.053 0.000 1.064 408 A HN 0.720 nan 8.150 nan 0.000 0.499 409 T N -0.494 114.140 114.554 0.133 0.000 2.883 409 T HA 0.752 5.102 4.350 0.000 0.000 0.301 409 T C -0.924 173.950 174.700 0.290 0.000 1.158 409 T CA -0.691 61.527 62.100 0.197 0.000 1.007 409 T CB 1.730 70.725 68.868 0.212 0.000 1.186 409 T HN 1.439 nan 8.240 nan 0.000 0.499 410 W N 3.119 124.470 121.300 0.085 0.000 3.818 410 W HA 0.520 5.181 4.660 0.001 0.000 0.283 410 W C -2.623 173.886 176.519 -0.017 0.000 1.265 410 W CA -1.358 56.005 57.345 0.029 0.000 1.226 410 W CB 1.097 30.525 29.460 -0.053 0.000 1.281 410 W HN 1.041 nan 8.180 nan 0.000 0.539 411 I N 3.359 123.272 120.570 -1.096 0.000 2.686 411 I HA 0.648 4.818 4.170 0.000 0.000 0.295 411 I C -2.254 173.026 176.117 -1.395 0.000 1.114 411 I CA -2.495 58.130 61.300 -1.126 0.000 1.038 411 I CB 2.070 39.446 38.000 -1.039 0.000 1.238 411 I HN 0.042 nan 8.210 nan 0.000 0.420 412 P HA 0.105 nan 4.420 nan 0.000 0.296 412 P C -0.401 176.815 177.300 -0.139 0.000 1.295 412 P CA -0.185 62.722 63.100 -0.322 0.000 0.754 412 P CB 0.351 32.060 31.700 0.016 0.000 1.311 413 E N 0.042 120.240 120.200 -0.004 0.000 2.900 413 E HA -0.059 4.291 4.350 0.000 0.000 0.259 413 E C -0.519 176.170 176.600 0.149 0.000 0.918 413 E CA 0.973 57.382 56.400 0.015 0.000 0.960 413 E CB -0.029 29.672 29.700 0.003 0.000 0.908 413 E HN 0.368 nan 8.360 nan 0.000 0.511 414 W N 2.544 123.760 121.300 -0.140 0.000 3.248 414 W HA 0.511 5.171 4.660 -0.000 0.000 0.311 414 W C -1.271 175.199 176.519 -0.082 0.000 1.258 414 W CA -0.783 56.500 57.345 -0.104 0.000 1.191 414 W CB 0.658 29.996 29.460 -0.204 0.000 1.389 414 W HN 0.351 nan 8.180 nan 0.000 0.561 415 E N 1.569 121.800 120.200 0.053 0.000 2.312 415 E HA 0.401 4.751 4.350 0.000 0.000 0.267 415 E C -1.329 175.403 176.600 0.219 0.000 0.894 415 E CA -1.109 55.231 56.400 -0.099 0.000 0.773 415 E CB 3.030 32.701 29.700 -0.049 0.000 1.241 415 E HN 0.257 nan 8.360 nan 0.000 0.432 416 F N 2.357 122.304 119.950 -0.006 0.000 2.459 416 F HA 0.331 4.858 4.527 0.000 0.000 0.346 416 F C -0.628 175.244 175.800 0.120 0.000 1.128 416 F CA -0.287 57.815 58.000 0.171 0.000 1.268 416 F CB 0.823 39.883 39.000 0.101 0.000 1.161 416 F HN 0.124 nan 8.300 nan 0.000 0.583 417 V N 6.728 126.194 119.914 -0.746 0.000 2.668 417 V HA 0.319 4.439 4.120 0.000 0.000 0.304 417 V C -1.107 174.416 176.094 -0.951 0.000 1.071 417 V CA -0.864 61.026 62.300 -0.682 0.000 0.894 417 V CB 1.527 33.236 31.823 -0.190 0.000 1.008 417 V HN 0.844 nan 8.190 nan 0.000 0.425 418 N N 4.494 122.712 118.700 -0.804 0.000 2.739 418 N HA 0.236 4.976 4.740 0.000 0.000 0.266 418 N C -0.108 175.321 175.510 -0.135 0.000 1.168 418 N CA 0.280 53.098 53.050 -0.386 0.000 1.055 418 N CB 0.328 38.745 38.487 -0.117 0.000 1.393 418 N HN 0.878 nan 8.380 nan 0.000 0.514 419 T N 0.682 115.189 114.554 -0.077 0.000 3.327 419 T HA 0.389 4.740 4.350 0.000 0.000 0.373 419 T C -2.654 172.064 174.700 0.030 0.000 1.589 419 T CA -1.763 60.327 62.100 -0.016 0.000 1.497 419 T CB 1.082 69.947 68.868 -0.006 0.000 1.032 419 T HN 0.124 nan 8.240 nan 0.000 0.640 420 P HA 0.229 nan 4.420 nan 0.000 0.267 420 P C -2.216 175.103 177.300 0.032 0.000 1.201 420 P CA -0.756 62.376 63.100 0.053 0.000 0.775 420 P CB -0.393 31.337 31.700 0.049 0.000 0.854 421 P HA 0.150 nan 4.420 nan 0.000 0.269 421 P C -0.893 176.458 177.300 0.085 0.000 1.215 421 P CA 0.079 63.211 63.100 0.054 0.000 0.780 421 P CB 0.288 32.005 31.700 0.029 0.000 0.898 422 L N 2.229 123.513 121.223 0.103 0.000 2.317 422 L HA 0.274 4.614 4.340 0.000 0.000 0.281 422 L C -0.286 176.635 176.870 0.085 0.000 1.024 422 L CA -0.579 54.338 54.840 0.128 0.000 0.810 422 L CB 1.723 43.867 42.059 0.142 0.000 1.240 422 L HN 0.098 nan 8.230 nan 0.000 0.427 423 V N 4.192 124.174 119.914 0.114 0.000 2.470 423 V HA 0.317 4.438 4.120 0.000 0.000 0.276 423 V C 0.109 176.161 176.094 -0.071 0.000 1.040 423 V CA -0.347 61.997 62.300 0.074 0.000 1.008 423 V CB 0.385 32.288 31.823 0.132 0.000 0.990 423 V HN 0.838 nan 8.190 nan 0.000 0.477 424 K N 4.820 125.081 120.400 -0.232 0.000 2.502 424 K HA 0.660 4.980 4.320 0.000 0.000 0.257 424 K C -1.389 174.895 176.600 -0.527 0.000 0.938 424 K CA -1.016 55.017 56.287 -0.422 0.000 0.819 424 K CB 1.869 33.982 32.500 -0.645 0.000 1.333 424 K HN 0.365 nan 8.250 nan 0.000 0.434 425 L N 3.057 124.054 121.223 -0.376 0.000 2.433 425 L HA 0.146 4.487 4.340 0.000 0.000 0.275 425 L C 0.136 176.818 176.870 -0.314 0.000 1.128 425 L CA -0.435 54.223 54.840 -0.303 0.000 0.875 425 L CB 0.014 41.965 42.059 -0.180 0.000 1.171 425 L HN 0.722 nan 8.230 nan 0.000 0.463 426 W N 3.399 124.614 121.300 -0.143 0.000 2.800 426 W HA -0.001 4.659 4.660 0.000 0.000 0.249 426 W C 0.236 176.814 176.519 0.098 0.000 1.294 426 W CA -0.064 57.271 57.345 -0.017 0.000 1.402 426 W CB -0.005 29.477 29.460 0.037 0.000 1.126 426 W HN 0.513 nan 8.180 nan 0.000 0.652 427 Y N -2.567 117.835 120.300 0.171 0.000 2.713 427 Y HA 0.612 5.162 4.550 0.000 0.000 0.335 427 Y C -1.265 174.683 175.900 0.079 0.000 1.222 427 Y CA -2.360 55.806 58.100 0.110 0.000 1.061 427 Y CB 0.769 39.294 38.460 0.108 0.000 1.314 427 Y HN -0.249 nan 8.280 nan 0.000 0.453 428 Q N 1.918 121.904 119.800 0.309 0.000 2.350 428 Q HA 0.501 4.841 4.340 0.000 0.000 0.255 428 Q C -1.818 174.310 176.000 0.214 0.000 0.951 428 Q CA -0.366 55.545 55.803 0.179 0.000 0.751 428 Q CB 1.520 30.313 28.738 0.092 0.000 1.296 428 Q HN 0.833 nan 8.270 nan 0.000 0.453 429 L N 2.869 124.226 121.223 0.223 0.000 2.485 429 L HA 0.156 4.496 4.340 0.000 0.000 0.275 429 L C 0.783 177.736 176.870 0.138 0.000 1.207 429 L CA -0.136 54.801 54.840 0.161 0.000 0.855 429 L CB 0.390 42.522 42.059 0.121 0.000 1.114 429 L HN 0.549 nan 8.230 nan 0.000 0.485 430 E N 2.300 122.601 120.200 0.168 0.000 2.409 430 E HA 0.002 4.352 4.350 0.000 0.000 0.257 430 E C 0.278 177.046 176.600 0.280 0.000 1.150 430 E CA -0.035 56.484 56.400 0.198 0.000 0.942 430 E CB 0.777 30.600 29.700 0.205 0.000 0.979 430 E HN 0.363 nan 8.360 nan 0.000 0.447 431 K N 0.413 120.932 120.400 0.199 0.000 2.334 431 K HA 0.110 4.430 4.320 0.000 0.000 0.195 431 K C 0.063 176.783 176.600 0.199 0.000 1.045 431 K CA 0.499 56.901 56.287 0.191 0.000 1.004 431 K CB 0.553 33.102 32.500 0.082 0.000 0.837 431 K HN 0.267 nan 8.250 nan 0.000 0.510 432 E N 0.302 120.498 120.200 -0.005 0.000 2.343 432 E HA 0.322 4.672 4.350 0.000 0.000 0.270 432 E C -2.698 173.380 176.600 -0.871 0.000 0.895 432 E CA -2.540 53.663 56.400 -0.328 0.000 0.767 432 E CB 1.281 30.879 29.700 -0.170 0.000 1.248 432 E HN -0.168 nan 8.360 nan 0.000 0.440 433 P HA 0.213 nan 4.420 nan 0.000 0.270 433 P C -0.196 176.889 177.300 -0.359 0.000 1.223 433 P CA -0.036 62.517 63.100 -0.911 0.000 0.785 433 P CB 0.624 32.003 31.700 -0.534 0.000 0.923 434 I N 1.411 121.868 120.570 -0.187 0.000 2.330 434 I HA 0.177 4.347 4.170 0.000 0.000 0.289 434 I C 0.286 176.375 176.117 -0.047 0.000 1.001 434 I CA -1.057 60.195 61.300 -0.081 0.000 1.193 434 I CB 1.480 39.470 38.000 -0.018 0.000 1.345 434 I HN 0.010 nan 8.210 nan 0.000 0.461 435 V N 5.199 125.088 119.914 -0.042 0.000 2.775 435 V HA 0.331 4.451 4.120 0.000 0.000 0.299 435 V C 1.224 177.313 176.094 -0.008 0.000 1.062 435 V CA 0.021 62.307 62.300 -0.024 0.000 1.063 435 V CB 0.829 32.639 31.823 -0.023 0.000 0.994 435 V HN 1.101 nan 8.190 nan 0.000 0.483 436 G N 2.864 111.664 108.800 0.000 0.000 2.295 436 G HA2 0.112 4.073 3.960 0.000 0.000 0.287 436 G HA3 0.112 4.073 3.960 0.000 0.000 0.287 436 G C 0.047 174.958 174.900 0.017 0.000 1.055 436 G CA 0.264 45.369 45.100 0.008 0.000 0.922 436 G HN 1.789 nan 8.290 nan 0.000 0.503 437 A N -0.380 122.454 122.820 0.023 0.000 2.402 437 A HA 0.727 5.047 4.320 0.000 0.000 0.291 437 A C -0.056 177.564 177.584 0.059 0.000 1.051 437 A CA -0.025 52.038 52.037 0.043 0.000 0.716 437 A CB 1.078 20.102 19.000 0.040 0.000 1.223 437 A HN 0.623 nan 8.150 nan 0.000 0.425 438 E N 1.847 122.098 120.200 0.086 0.000 2.415 438 E HA 0.163 4.513 4.350 0.000 0.000 0.260 438 E C -0.473 176.201 176.600 0.125 0.000 1.016 438 E CA 0.306 56.746 56.400 0.068 0.000 0.924 438 E CB 0.400 30.132 29.700 0.054 0.000 0.961 438 E HN 0.529 nan 8.360 nan 0.000 0.459 439 T N 5.963 120.548 114.554 0.053 0.000 2.738 439 T HA 0.161 4.511 4.350 0.000 0.000 0.294 439 T C -0.554 174.161 174.700 0.024 0.000 0.914 439 T CA -0.185 61.942 62.100 0.045 0.000 1.052 439 T CB -0.260 68.611 68.868 0.004 0.000 0.897 439 T HN 0.229 nan 8.240 nan 0.000 0.522 440 F N 3.225 123.109 119.950 -0.109 0.000 2.413 440 F HA 0.303 4.830 4.527 0.000 0.000 0.359 440 F C 0.235 175.974 175.800 -0.102 0.000 1.122 440 F CA -1.230 56.713 58.000 -0.095 0.000 1.160 440 F CB 0.191 39.031 39.000 -0.266 0.000 1.146 440 F HN 0.512 nan 8.300 nan 0.000 0.514 441 Y N 3.490 123.868 120.300 0.130 0.000 2.539 441 Y HA 0.365 4.915 4.550 0.000 0.000 0.352 441 Y C 0.421 176.415 175.900 0.157 0.000 1.004 441 Y CA -0.899 57.263 58.100 0.102 0.000 1.278 441 Y CB 0.268 38.758 38.460 0.050 0.000 1.136 441 Y HN 0.388 nan 8.280 nan 0.000 0.528 442 V N 0.215 120.259 119.914 0.216 0.000 2.863 442 V HA 0.729 4.849 4.120 0.000 0.000 0.307 442 V C -0.460 175.725 176.094 0.152 0.000 1.061 442 V CA -0.382 62.044 62.300 0.210 0.000 1.024 442 V CB 1.953 33.855 31.823 0.133 0.000 1.049 442 V HN 0.626 nan 8.190 nan 0.000 0.471 443 D N 0.638 121.124 120.400 0.142 0.000 2.639 443 D HA 0.749 5.389 4.640 0.000 0.000 0.271 443 D C -0.643 175.713 176.300 0.093 0.000 1.254 443 D CA 0.395 54.449 54.000 0.091 0.000 0.810 443 D CB 2.144 42.981 40.800 0.063 0.000 1.351 443 D HN 1.206 nan 8.370 nan 0.000 0.427 444 G N 0.027 108.873 108.800 0.078 0.000 2.267 444 G HA2 0.657 4.617 3.960 0.000 0.000 0.285 444 G HA3 0.657 4.617 3.960 0.000 0.000 0.285 444 G C -1.096 173.848 174.900 0.074 0.000 1.323 444 G CA 0.040 45.188 45.100 0.081 0.000 1.306 444 G HN 0.489 nan 8.290 nan 0.000 0.617 445 A N 1.157 124.017 122.820 0.065 0.000 2.269 445 A HA 1.042 5.362 4.320 0.000 0.000 0.319 445 A C 0.281 177.897 177.584 0.054 0.000 1.110 445 A CA -0.165 51.910 52.037 0.063 0.000 0.847 445 A CB 1.659 20.694 19.000 0.059 0.000 1.161 445 A HN 2.338 nan 8.150 nan 0.000 0.497 446 A N 1.309 124.158 122.820 0.049 0.000 2.480 446 A HA 0.505 4.825 4.320 0.000 0.000 0.289 446 A C -0.662 176.941 177.584 0.032 0.000 1.044 446 A CA -0.659 51.401 52.037 0.039 0.000 0.761 446 A CB 0.667 19.691 19.000 0.040 0.000 1.289 446 A HN 0.885 nan 8.150 nan 0.000 0.401 447 N N 1.746 120.462 118.700 0.026 0.000 2.452 447 N HA -0.005 4.735 4.740 0.000 0.000 0.266 447 N C 0.991 176.512 175.510 0.018 0.000 1.209 447 N CA 0.096 53.158 53.050 0.020 0.000 0.929 447 N CB 0.903 39.400 38.487 0.017 0.000 1.063 447 N HN 0.720 nan 8.380 nan 0.000 0.472 448 R N 3.427 123.936 120.500 0.016 0.000 2.091 448 R HA -0.139 4.201 4.340 0.000 0.000 0.238 448 R C 1.103 177.409 176.300 0.011 0.000 1.136 448 R CA 1.938 58.046 56.100 0.013 0.000 0.959 448 R CB 0.096 30.403 30.300 0.011 0.000 0.856 448 R HN 0.651 nan 8.270 nan 0.000 0.437 449 E N -1.688 118.517 120.200 0.010 0.000 2.102 449 E HA -0.032 4.318 4.350 0.000 0.000 0.190 449 E C 1.820 178.426 176.600 0.009 0.000 0.971 449 E CA 1.649 58.053 56.400 0.008 0.000 0.821 449 E CB -0.130 29.574 29.700 0.007 0.000 0.777 449 E HN 0.514 nan 8.360 nan 0.000 0.460 450 T N -1.789 112.771 114.554 0.010 0.000 3.067 450 T HA 0.042 4.392 4.350 0.000 0.000 0.261 450 T C 0.755 175.463 174.700 0.013 0.000 1.110 450 T CA 0.682 62.788 62.100 0.011 0.000 1.113 450 T CB -0.040 68.834 68.868 0.011 0.000 0.917 450 T HN -0.029 nan 8.240 nan 0.000 0.499 451 K N -0.629 119.780 120.400 0.015 0.000 3.529 451 K HA -0.102 4.218 4.320 0.000 0.000 0.313 451 K C -0.192 176.421 176.600 0.021 0.000 1.316 451 K CA 0.559 56.857 56.287 0.018 0.000 0.988 451 K CB -2.499 30.011 32.500 0.017 0.000 1.252 451 K HN 0.518 nan 8.250 nan 0.000 0.438 452 L N 1.147 122.382 121.223 0.020 0.000 2.456 452 L HA 0.188 4.529 4.340 0.000 0.000 0.277 452 L C 1.297 178.182 176.870 0.026 0.000 1.124 452 L CA 0.231 55.084 54.840 0.021 0.000 0.880 452 L CB 0.467 42.536 42.059 0.017 0.000 1.192 452 L HN 0.283 nan 8.230 nan 0.000 0.463 453 G N 3.399 112.217 108.800 0.031 0.000 2.572 453 G HA2 0.298 4.258 3.960 0.000 0.000 0.261 453 G HA3 0.298 4.258 3.960 0.000 0.000 0.261 453 G C -0.068 174.853 174.900 0.035 0.000 1.197 453 G CA -0.368 44.755 45.100 0.038 0.000 0.870 453 G HN 0.491 nan 8.290 nan 0.000 0.548 454 K N 0.540 120.964 120.400 0.040 0.000 3.200 454 K HA 0.353 4.673 4.320 0.000 0.000 0.179 454 K C -0.280 176.347 176.600 0.044 0.000 1.153 454 K CA -0.420 55.887 56.287 0.034 0.000 0.836 454 K CB 1.202 33.718 32.500 0.027 0.000 1.051 454 K HN 0.619 nan 8.250 nan 0.000 0.594 455 A N 0.489 123.342 122.820 0.056 0.000 2.320 455 A HA 0.787 5.107 4.320 0.000 0.000 0.287 455 A C 0.510 178.139 177.584 0.074 0.000 1.181 455 A CA 0.282 52.366 52.037 0.078 0.000 0.831 455 A CB 0.686 19.743 19.000 0.095 0.000 1.102 455 A HN 0.561 nan 8.150 nan 0.000 0.513 456 G N 0.284 109.141 108.800 0.094 0.000 2.650 456 G HA2 0.696 4.656 3.960 0.000 0.000 0.310 456 G HA3 0.696 4.656 3.960 0.000 0.000 0.310 456 G C -1.149 173.868 174.900 0.195 0.000 1.270 456 G CA 0.136 45.273 45.100 0.061 0.000 0.810 456 G HN 1.738 nan 8.290 nan 0.000 0.493 457 Y N -3.139 117.215 120.300 0.089 0.000 2.741 457 Y HA 0.772 5.322 4.550 0.000 0.000 0.339 457 Y C -1.356 174.585 175.900 0.068 0.000 1.226 457 Y CA -1.467 56.703 58.100 0.116 0.000 1.072 457 Y CB 0.964 39.554 38.460 0.217 0.000 1.331 457 Y HN 0.673 nan 8.280 nan 0.000 0.453 458 V N 1.257 121.370 119.914 0.332 0.000 3.040 458 V HA 0.864 4.984 4.120 0.000 0.000 0.312 458 V C -0.411 175.808 176.094 0.209 0.000 1.115 458 V CA -0.105 62.298 62.300 0.172 0.000 0.998 458 V CB 2.073 33.920 31.823 0.039 0.000 1.042 458 V HN 1.202 nan 8.190 nan 0.000 0.433 459 T N -1.321 113.263 114.554 0.049 0.000 2.887 459 T HA 0.333 4.683 4.350 0.000 0.000 0.292 459 T C 0.559 175.243 174.700 -0.026 0.000 1.087 459 T CA -0.319 61.739 62.100 -0.070 0.000 1.009 459 T CB 1.825 70.421 68.868 -0.453 0.000 1.203 459 T HN 0.695 nan 8.240 nan 0.000 0.518 460 N N 0.244 118.942 118.700 -0.003 0.000 2.463 460 N HA -0.038 4.702 4.740 0.000 0.000 0.181 460 N C 1.053 176.548 175.510 -0.025 0.000 1.078 460 N CA 0.130 53.188 53.050 0.012 0.000 0.902 460 N CB -0.257 38.267 38.487 0.061 0.000 0.970 460 N HN 0.362 nan 8.380 nan 0.000 0.451 461 R N -0.046 120.416 120.500 -0.063 0.000 2.319 461 R HA 0.206 4.546 4.340 0.000 0.000 0.204 461 R C 1.248 177.520 176.300 -0.047 0.000 0.954 461 R CA 0.336 56.404 56.100 -0.053 0.000 1.066 461 R CB -0.818 29.442 30.300 -0.066 0.000 0.991 461 R HN 0.525 nan 8.270 nan 0.000 0.486 462 G N -0.199 108.571 108.800 -0.049 0.000 2.279 462 G HA2 -0.305 3.655 3.960 0.000 0.000 0.223 462 G HA3 -0.305 3.655 3.960 0.000 0.000 0.223 462 G C 0.247 175.123 174.900 -0.039 0.000 1.015 462 G CA -0.177 44.900 45.100 -0.039 0.000 0.621 462 G HN 0.326 nan 8.290 nan 0.000 0.506 463 R N 1.224 121.698 120.500 -0.043 0.000 2.623 463 R HA 0.416 4.756 4.340 0.000 0.000 0.271 463 R C -0.003 176.289 176.300 -0.014 0.000 1.043 463 R CA 0.642 56.733 56.100 -0.015 0.000 1.083 463 R CB 0.196 30.511 30.300 0.025 0.000 0.974 463 R HN 0.521 nan 8.270 nan 0.000 0.436 464 Q N 2.340 122.093 119.800 -0.078 0.000 2.289 464 Q HA 0.369 4.710 4.340 0.000 0.000 0.270 464 Q C -1.218 174.604 176.000 -0.296 0.000 1.038 464 Q CA -0.802 54.900 55.803 -0.169 0.000 0.812 464 Q CB 3.218 31.895 28.738 -0.102 0.000 1.300 464 Q HN 0.410 nan 8.270 nan 0.000 0.427 465 K N 1.377 121.448 120.400 -0.549 0.000 2.543 465 K HA 0.594 4.914 4.320 0.000 0.000 0.255 465 K C -1.939 174.423 176.600 -0.398 0.000 0.934 465 K CA -0.496 55.494 56.287 -0.495 0.000 0.810 465 K CB 2.104 34.228 32.500 -0.627 0.000 1.315 465 K HN 0.423 nan 8.250 nan 0.000 0.433 466 V N 4.224 124.021 119.914 -0.194 0.000 2.709 466 V HA 0.495 4.615 4.120 0.000 0.000 0.308 466 V C -0.125 175.937 176.094 -0.054 0.000 1.062 466 V CA -0.766 61.472 62.300 -0.102 0.000 0.901 466 V CB 1.571 33.355 31.823 -0.065 0.000 1.003 466 V HN 0.670 nan 8.190 nan 0.000 0.425 467 V N 1.753 121.657 119.914 -0.017 0.000 3.302 467 V HA 0.871 4.991 4.120 0.000 0.000 0.304 467 V C -0.250 175.853 176.094 0.014 0.000 1.209 467 V CA -0.589 61.713 62.300 0.004 0.000 1.032 467 V CB 2.328 34.165 31.823 0.023 0.000 1.219 467 V HN 0.812 nan 8.190 nan 0.000 0.469 468 T N 2.283 116.849 114.554 0.021 0.000 2.965 468 T HA 0.660 5.010 4.350 0.000 0.000 0.306 468 T C -0.681 174.037 174.700 0.031 0.000 0.991 468 T CA -0.186 61.929 62.100 0.024 0.000 1.001 468 T CB 0.894 69.772 68.868 0.016 0.000 0.984 468 T HN 0.588 nan 8.240 nan 0.000 0.446 469 L N 2.742 123.988 121.223 0.038 0.000 2.479 469 L HA 0.766 5.106 4.340 0.000 0.000 0.249 469 L C 1.041 177.930 176.870 0.033 0.000 1.178 469 L CA -0.270 54.595 54.840 0.041 0.000 0.811 469 L CB 0.574 42.663 42.059 0.051 0.000 1.187 469 L HN 0.793 nan 8.230 nan 0.000 0.480 470 T N -3.027 111.546 114.554 0.031 0.000 2.971 470 T HA 0.483 4.833 4.350 0.000 0.000 0.304 470 T C -0.591 174.124 174.700 0.026 0.000 1.038 470 T CA -0.735 61.380 62.100 0.026 0.000 1.007 470 T CB 1.174 70.055 68.868 0.022 0.000 1.055 470 T HN 0.634 nan 8.240 nan 0.000 0.451 471 D N 1.481 121.895 120.400 0.023 0.000 2.956 471 D HA -0.143 4.497 4.640 0.000 0.000 0.240 471 D C -0.163 176.154 176.300 0.027 0.000 1.141 471 D CA 1.767 55.780 54.000 0.022 0.000 0.820 471 D CB -1.062 39.750 40.800 0.020 0.000 0.988 471 D HN 1.120 nan 8.370 nan 0.000 0.417 472 T N -0.761 113.811 114.554 0.030 0.000 2.916 472 T HA 0.688 5.038 4.350 0.000 0.000 0.298 472 T C 0.580 175.300 174.700 0.033 0.000 1.031 472 T CA -0.352 61.770 62.100 0.036 0.000 0.993 472 T CB 1.695 70.591 68.868 0.046 0.000 1.045 472 T HN 0.263 nan 8.240 nan 0.000 0.454 473 T N 1.042 115.615 114.554 0.031 0.000 2.748 473 T HA 0.213 4.564 4.350 0.000 0.000 0.304 473 T C 1.280 176.001 174.700 0.035 0.000 1.041 473 T CA -0.584 61.529 62.100 0.023 0.000 1.033 473 T CB 0.215 69.087 68.868 0.007 0.000 0.995 473 T HN 0.649 nan 8.240 nan 0.000 0.536 474 N N 0.252 118.969 118.700 0.028 0.000 2.309 474 N HA -0.127 4.613 4.740 0.000 0.000 0.182 474 N C 2.068 177.618 175.510 0.066 0.000 1.018 474 N CA 0.862 53.940 53.050 0.046 0.000 0.876 474 N CB -0.031 38.482 38.487 0.043 0.000 0.972 474 N HN 0.633 nan 8.380 nan 0.000 0.434 475 Q N 1.262 121.083 119.800 0.034 0.000 2.002 475 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 475 Q C 1.875 177.982 176.000 0.179 0.000 0.988 475 Q CA 1.416 57.272 55.803 0.090 0.000 0.843 475 Q CB -0.072 28.599 28.738 -0.111 0.000 0.908 475 Q HN 0.283 nan 8.270 nan 0.000 0.420 476 K N -0.122 120.352 120.400 0.123 0.000 2.074 476 K HA -0.177 4.143 4.320 0.000 0.000 0.209 476 K C 2.380 179.045 176.600 0.109 0.000 1.048 476 K CA 1.862 58.219 56.287 0.116 0.000 0.926 476 K CB -0.277 32.272 32.500 0.081 0.000 0.713 476 K HN 0.415 nan 8.250 nan 0.000 0.444 477 T N -0.654 113.959 114.554 0.098 0.000 2.770 477 T HA -0.080 4.270 4.350 0.000 0.000 0.263 477 T C 1.715 176.481 174.700 0.109 0.000 1.039 477 T CA 0.755 62.912 62.100 0.095 0.000 1.142 477 T CB -0.128 68.788 68.868 0.080 0.000 0.868 477 T HN 0.080 nan 8.240 nan 0.000 0.435 478 E N 0.812 121.084 120.200 0.120 0.000 2.160 478 E HA -0.048 4.302 4.350 0.000 0.000 0.195 478 E C 2.044 178.717 176.600 0.122 0.000 0.991 478 E CA 0.755 57.231 56.400 0.127 0.000 0.810 478 E CB -0.292 29.499 29.700 0.152 0.000 0.742 478 E HN 0.388 nan 8.360 nan 0.000 0.466 479 L N 0.584 121.884 121.223 0.129 0.000 2.249 479 L HA -0.073 4.268 4.340 0.000 0.000 0.207 479 L C 2.371 179.298 176.870 0.096 0.000 1.090 479 L CA 1.220 56.114 54.840 0.091 0.000 0.802 479 L CB -0.220 41.893 42.059 0.090 0.000 0.947 479 L HN -0.045 nan 8.230 nan 0.000 0.453 480 Q N -0.396 119.475 119.800 0.117 0.000 2.124 480 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 480 Q C 2.199 178.298 176.000 0.165 0.000 0.977 480 Q CA 1.831 57.728 55.803 0.156 0.000 0.850 480 Q CB -0.278 28.542 28.738 0.136 0.000 0.901 480 Q HN 0.527 nan 8.270 nan 0.000 0.429 481 A N 0.099 123.001 122.820 0.137 0.000 1.978 481 A HA -0.175 4.145 4.320 0.000 0.000 0.220 481 A C 2.043 179.691 177.584 0.107 0.000 1.170 481 A CA 1.508 53.633 52.037 0.147 0.000 0.636 481 A CB -0.696 18.390 19.000 0.144 0.000 0.810 481 A HN 0.493 nan 8.150 nan 0.000 0.448 482 I N -2.326 118.289 120.570 0.074 0.000 2.286 482 I HA -0.188 3.982 4.170 0.000 0.000 0.245 482 I C 2.431 178.551 176.117 0.005 0.000 1.104 482 I CA 1.295 62.598 61.300 0.006 0.000 1.397 482 I CB -0.418 37.580 38.000 -0.003 0.000 1.072 482 I HN 0.487 nan 8.210 nan 0.000 0.417 483 Y N 1.734 121.992 120.300 -0.070 0.000 2.207 483 Y HA -0.241 4.309 4.550 0.000 0.000 0.287 483 Y C 2.299 178.156 175.900 -0.071 0.000 1.156 483 Y CA 1.345 59.399 58.100 -0.076 0.000 1.182 483 Y CB -0.438 37.998 38.460 -0.041 0.000 0.979 483 Y HN 0.053 nan 8.280 nan 0.000 0.521 484 L N -0.698 120.485 121.223 -0.066 0.000 2.012 484 L HA -0.254 4.086 4.340 0.000 0.000 0.210 484 L C 2.629 179.371 176.870 -0.213 0.000 1.073 484 L CA 1.504 56.298 54.840 -0.076 0.000 0.748 484 L CB -0.786 41.384 42.059 0.185 0.000 0.891 484 L HN 0.335 nan 8.230 nan 0.000 0.431 485 A N -0.624 121.979 122.820 -0.361 0.000 1.969 485 A HA -0.139 4.181 4.320 0.000 0.000 0.218 485 A C 2.124 179.179 177.584 -0.881 0.000 1.169 485 A CA 1.141 52.622 52.037 -0.927 0.000 0.635 485 A CB -0.505 18.013 19.000 -0.804 0.000 0.810 485 A HN 0.429 nan 8.150 nan 0.000 0.445 486 L N -1.184 119.752 121.223 -0.478 0.000 2.313 486 L HA -0.140 4.200 4.340 0.000 0.000 0.214 486 L C 2.764 179.448 176.870 -0.310 0.000 1.119 486 L CA 0.871 55.501 54.840 -0.349 0.000 0.809 486 L CB -0.293 41.662 42.059 -0.172 0.000 0.933 486 L HN 0.489 nan 8.230 nan 0.000 0.449 487 Q N -0.283 119.299 119.800 -0.364 0.000 2.033 487 Q HA -0.140 4.201 4.340 0.000 0.000 0.196 487 Q C 1.129 177.017 176.000 -0.187 0.000 0.970 487 Q CA 1.178 56.796 55.803 -0.308 0.000 0.828 487 Q CB 0.199 28.674 28.738 -0.438 0.000 0.895 487 Q HN 0.396 nan 8.270 nan 0.000 0.440 488 D N 0.142 120.445 120.400 -0.161 0.000 2.349 488 D HA 0.013 4.653 4.640 0.000 0.000 0.224 488 D C 0.390 176.707 176.300 0.028 0.000 1.029 488 D CA 0.254 54.255 54.000 0.001 0.000 0.879 488 D CB 0.241 41.161 40.800 0.201 0.000 0.906 488 D HN -0.025 nan 8.370 nan 0.000 0.528 489 S N -0.758 114.847 115.700 -0.158 0.000 2.713 489 S HA 0.626 5.096 4.470 0.000 0.000 0.283 489 S C 0.784 175.361 174.600 -0.038 0.000 1.161 489 S CA -0.519 57.622 58.200 -0.100 0.000 0.999 489 S CB 1.510 64.429 63.200 -0.468 0.000 1.039 489 S HN 0.103 nan 8.310 nan 0.000 0.548 490 G N 0.414 109.224 108.800 0.016 0.000 2.504 490 G HA2 0.341 4.301 3.960 0.000 0.000 0.257 490 G HA3 0.341 4.301 3.960 0.000 0.000 0.257 490 G C 0.531 175.422 174.900 -0.015 0.000 1.451 490 G CA -0.560 44.546 45.100 0.010 0.000 1.059 490 G HN 0.712 nan 8.290 nan 0.000 0.550 491 L N -0.301 120.921 121.223 -0.001 0.000 2.591 491 L HA 0.272 4.612 4.340 0.000 0.000 0.228 491 L C 0.748 177.618 176.870 0.000 0.000 1.133 491 L CA 0.585 55.422 54.840 -0.004 0.000 0.880 491 L CB -0.320 41.742 42.059 0.005 0.000 1.033 491 L HN 0.405 nan 8.230 nan 0.000 0.450 492 E N -0.342 119.863 120.200 0.008 0.000 2.359 492 E HA 0.677 5.027 4.350 0.000 0.000 0.266 492 E C -1.312 175.301 176.600 0.021 0.000 0.920 492 E CA -0.588 55.822 56.400 0.017 0.000 0.788 492 E CB 3.545 33.260 29.700 0.026 0.000 1.279 492 E HN -0.194 nan 8.360 nan 0.000 0.438 493 V N 1.606 121.538 119.914 0.030 0.000 2.901 493 V HA 0.188 4.308 4.120 0.000 0.000 0.257 493 V C -2.166 173.967 176.094 0.066 0.000 1.709 493 V CA -0.752 61.574 62.300 0.043 0.000 0.926 493 V CB 1.953 33.728 31.823 -0.080 0.000 1.291 493 V HN 0.731 nan 8.190 nan 0.000 0.460 494 N N 6.537 125.302 118.700 0.108 0.000 2.400 494 N HA 0.658 5.398 4.740 0.000 0.000 0.288 494 N C -1.010 174.534 175.510 0.057 0.000 1.024 494 N CA -0.321 52.806 53.050 0.127 0.000 0.894 494 N CB 2.402 40.972 38.487 0.139 0.000 1.173 494 N HN 0.645 nan 8.380 nan 0.000 0.487 495 I N 1.577 122.140 120.570 -0.011 0.000 2.465 495 I HA 0.371 4.541 4.170 0.000 0.000 0.291 495 I C -0.449 175.601 176.117 -0.112 0.000 1.014 495 I CA -1.044 60.217 61.300 -0.065 0.000 1.093 495 I CB 2.130 40.069 38.000 -0.102 0.000 1.267 495 I HN 0.001 nan 8.210 nan 0.000 0.431 496 V N 4.281 124.094 119.914 -0.169 0.000 2.487 496 V HA 0.527 4.647 4.120 0.000 0.000 0.298 496 V C -0.025 176.016 176.094 -0.088 0.000 1.028 496 V CA -0.381 61.799 62.300 -0.199 0.000 0.860 496 V CB 1.843 33.374 31.823 -0.485 0.000 0.991 496 V HN 0.851 nan 8.190 nan 0.000 0.427 497 T N 1.110 115.625 114.554 -0.064 0.000 2.916 497 T HA 0.498 4.848 4.350 0.000 0.000 0.292 497 T C -0.159 174.426 174.700 -0.193 0.000 1.064 497 T CA -0.329 61.748 62.100 -0.037 0.000 1.011 497 T CB 1.941 70.838 68.868 0.048 0.000 1.152 497 T HN 0.833 nan 8.240 nan 0.000 0.510 498 D N 0.406 120.692 120.400 -0.189 0.000 2.440 498 D HA 0.194 4.834 4.640 0.000 0.000 0.216 498 D C 0.345 176.678 176.300 0.056 0.000 1.150 498 D CA -0.257 53.501 54.000 -0.405 0.000 0.832 498 D CB 0.123 40.705 40.800 -0.363 0.000 0.992 498 D HN 0.306 nan 8.370 nan 0.000 0.502 499 S N 0.384 116.223 115.700 0.231 0.000 2.404 499 S HA 0.124 4.594 4.470 0.000 0.000 0.309 499 S C 1.025 175.889 174.600 0.440 0.000 1.076 499 S CA -0.612 57.795 58.200 0.344 0.000 1.095 499 S CB 1.359 64.703 63.200 0.239 0.000 0.972 499 S HN 0.209 nan 8.310 nan 0.000 0.484 500 Q N 4.208 124.256 119.800 0.412 0.000 2.170 500 Q HA -0.178 4.162 4.340 0.000 0.000 0.203 500 Q C 1.330 177.394 176.000 0.107 0.000 0.976 500 Q CA 1.637 57.474 55.803 0.056 0.000 0.858 500 Q CB -0.315 28.321 28.738 -0.171 0.000 0.907 500 Q HN 0.969 nan 8.270 nan 0.000 0.433 501 Y N 0.619 120.959 120.300 0.068 0.000 2.030 501 Y HA -0.322 4.228 4.550 0.000 0.000 0.274 501 Y C 2.137 178.079 175.900 0.070 0.000 1.153 501 Y CA 2.099 60.237 58.100 0.064 0.000 1.115 501 Y CB -1.006 37.499 38.460 0.076 0.000 0.969 501 Y HN 0.201 nan 8.280 nan 0.000 0.488 502 A N 0.145 122.885 122.820 -0.134 0.000 1.908 502 A HA -0.203 4.117 4.320 0.000 0.000 0.218 502 A C 2.326 179.839 177.584 -0.119 0.000 1.181 502 A CA 1.809 53.713 52.037 -0.222 0.000 0.627 502 A CB -1.385 17.591 19.000 -0.040 0.000 0.818 502 A HN 0.617 nan 8.150 nan 0.000 0.445 503 L N -0.074 121.142 121.223 -0.012 0.000 1.970 503 L HA -0.110 4.230 4.340 0.000 0.000 0.212 503 L C 2.536 179.397 176.870 -0.014 0.000 1.071 503 L CA 2.473 57.316 54.840 0.004 0.000 0.751 503 L CB -0.948 41.135 42.059 0.039 0.000 0.889 503 L HN 0.337 nan 8.230 nan 0.000 0.432 504 G N -0.452 108.331 108.800 -0.028 0.000 2.446 504 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 504 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 504 G C 1.596 176.543 174.900 0.079 0.000 1.168 504 G CA 1.311 46.425 45.100 0.024 0.000 0.771 504 G HN 0.492 nan 8.290 nan 0.000 0.551 505 I N 0.431 120.981 120.570 -0.032 0.000 2.163 505 I HA -0.177 3.993 4.170 0.000 0.000 0.243 505 I C 2.616 178.740 176.117 0.011 0.000 1.085 505 I CA 1.067 62.340 61.300 -0.045 0.000 1.347 505 I CB -0.154 37.662 38.000 -0.307 0.000 1.044 505 I HN 0.158 nan 8.210 nan 0.000 0.408 506 I N -0.397 120.169 120.570 -0.006 0.000 2.406 506 I HA -0.205 3.966 4.170 0.000 0.000 0.249 506 I C 2.383 178.583 176.117 0.137 0.000 1.122 506 I CA 0.931 62.261 61.300 0.050 0.000 1.431 506 I CB -0.290 37.708 38.000 -0.005 0.000 1.087 506 I HN 0.223 nan 8.210 nan 0.000 0.424 507 Q N 0.643 120.517 119.800 0.124 0.000 2.439 507 Q HA -0.094 4.246 4.340 0.000 0.000 0.211 507 Q C 2.051 178.187 176.000 0.226 0.000 0.978 507 Q CA 1.054 56.953 55.803 0.161 0.000 0.897 507 Q CB -0.057 28.768 28.738 0.144 0.000 0.956 507 Q HN 0.546 nan 8.270 nan 0.000 0.483 508 A N 0.388 123.366 122.820 0.263 0.000 2.235 508 A HA -0.085 4.235 4.320 0.000 0.000 0.208 508 A C 0.266 177.980 177.584 0.216 0.000 1.172 508 A CA 0.064 52.270 52.037 0.282 0.000 0.786 508 A CB -0.073 19.124 19.000 0.328 0.000 0.804 508 A HN 0.417 nan 8.150 nan 0.000 0.479 509 Q N -1.559 118.350 119.800 0.182 0.000 2.443 509 Q HA -0.151 4.189 4.340 0.000 0.000 0.337 509 Q C -2.301 173.690 176.000 -0.015 0.000 1.401 509 Q CA 0.244 56.059 55.803 0.021 0.000 0.943 509 Q CB -1.771 26.909 28.738 -0.097 0.000 1.177 509 Q HN 0.461 nan 8.270 nan 0.000 0.394 510 P HA -0.028 nan 4.420 nan 0.000 0.268 510 P C 0.038 177.416 177.300 0.129 0.000 1.205 510 P CA 0.291 63.458 63.100 0.111 0.000 0.771 510 P CB 0.523 32.301 31.700 0.130 0.000 0.858 511 D N 0.329 120.775 120.400 0.077 0.000 2.535 511 D HA 0.122 4.762 4.640 0.000 0.000 0.229 511 D C -0.118 176.199 176.300 0.029 0.000 1.238 511 D CA -0.099 53.951 54.000 0.083 0.000 0.824 511 D CB 0.176 41.048 40.800 0.120 0.000 1.045 511 D HN 0.339 nan 8.370 nan 0.000 0.500 512 Q N -0.474 119.357 119.800 0.053 0.000 2.518 512 Q HA 0.445 4.786 4.340 0.000 0.000 0.254 512 Q C -2.121 173.935 176.000 0.092 0.000 0.962 512 Q CA -0.426 55.403 55.803 0.044 0.000 0.982 512 Q CB 1.666 30.432 28.738 0.047 0.000 1.516 512 Q HN 0.028 nan 8.270 nan 0.000 0.426 513 S N 1.774 117.526 115.700 0.088 0.000 2.550 513 S HA 0.307 4.777 4.470 0.000 0.000 0.270 513 S C -0.371 174.298 174.600 0.116 0.000 1.145 513 S CA -0.397 57.907 58.200 0.174 0.000 0.852 513 S CB 1.918 65.249 63.200 0.218 0.000 1.119 513 S HN 0.750 nan 8.310 nan 0.000 0.465 514 E N 0.808 121.084 120.200 0.127 0.000 2.358 514 E HA 0.072 4.422 4.350 0.000 0.000 0.195 514 E C 0.357 177.010 176.600 0.090 0.000 1.010 514 E CA 0.172 56.614 56.400 0.070 0.000 0.856 514 E CB 0.306 30.021 29.700 0.024 0.000 0.795 514 E HN 0.402 nan 8.360 nan 0.000 0.504 515 S N 0.108 115.903 115.700 0.158 0.000 2.601 515 S HA 0.030 4.500 4.470 0.000 0.000 0.271 515 S C 0.879 175.501 174.600 0.036 0.000 1.305 515 S CA -0.464 57.806 58.200 0.117 0.000 1.022 515 S CB 1.442 64.743 63.200 0.169 0.000 0.940 515 S HN 0.111 nan 8.310 nan 0.000 0.525 516 E N 3.416 123.618 120.200 0.003 0.000 2.042 516 E HA 0.039 4.389 4.350 0.000 0.000 0.189 516 E C 1.874 178.411 176.600 -0.105 0.000 0.974 516 E CA 1.112 57.486 56.400 -0.042 0.000 0.806 516 E CB -0.625 29.056 29.700 -0.032 0.000 0.769 516 E HN 0.714 nan 8.360 nan 0.000 0.451 517 L N 0.154 121.314 121.223 -0.105 0.000 2.021 517 L HA -0.214 4.126 4.340 0.000 0.000 0.215 517 L C 2.305 179.033 176.870 -0.237 0.000 1.074 517 L CA 1.573 56.299 54.840 -0.191 0.000 0.760 517 L CB -0.294 41.708 42.059 -0.095 0.000 0.889 517 L HN 0.156 nan 8.230 nan 0.000 0.433 518 V N 0.039 119.859 119.914 -0.156 0.000 2.343 518 V HA -0.286 3.834 4.120 0.000 0.000 0.247 518 V C 2.173 178.176 176.094 -0.151 0.000 1.051 518 V CA 1.912 64.107 62.300 -0.175 0.000 1.036 518 V CB -0.787 30.901 31.823 -0.224 0.000 0.654 518 V HN 0.533 nan 8.190 nan 0.000 0.451 519 N N 0.046 118.675 118.700 -0.119 0.000 2.223 519 N HA -0.189 4.551 4.740 0.000 0.000 0.185 519 N C 1.913 177.333 175.510 -0.150 0.000 1.016 519 N CA 1.293 54.281 53.050 -0.104 0.000 0.863 519 N CB -0.244 38.197 38.487 -0.077 0.000 0.983 519 N HN 0.617 nan 8.380 nan 0.000 0.429 520 Q N 0.304 119.955 119.800 -0.249 0.000 2.083 520 Q HA 0.079 4.419 4.340 0.000 0.000 0.198 520 Q C 2.101 177.926 176.000 -0.292 0.000 0.969 520 Q CA 0.720 56.309 55.803 -0.357 0.000 0.838 520 Q CB 0.040 28.328 28.738 -0.749 0.000 0.900 520 Q HN 0.381 nan 8.270 nan 0.000 0.436 521 I N 0.438 120.834 120.570 -0.289 0.000 2.315 521 I HA -0.267 3.903 4.170 0.000 0.000 0.248 521 I C 2.064 178.106 176.117 -0.125 0.000 1.117 521 I CA 1.002 62.228 61.300 -0.124 0.000 1.404 521 I CB -0.200 37.727 38.000 -0.122 0.000 1.071 521 I HN 0.212 nan 8.210 nan 0.000 0.419 522 I N 0.585 121.084 120.570 -0.118 0.000 2.179 522 I HA -0.289 3.881 4.170 0.000 0.000 0.242 522 I C 2.515 178.579 176.117 -0.089 0.000 1.088 522 I CA 1.451 62.701 61.300 -0.083 0.000 1.357 522 I CB -0.421 37.583 38.000 0.007 0.000 1.051 522 I HN 0.240 nan 8.210 nan 0.000 0.409 523 E N 0.367 120.521 120.200 -0.076 0.000 2.065 523 E HA -0.292 4.058 4.350 0.000 0.000 0.201 523 E C 2.296 178.871 176.600 -0.042 0.000 1.016 523 E CA 1.446 57.813 56.400 -0.054 0.000 0.818 523 E CB -0.024 29.655 29.700 -0.036 0.000 0.749 523 E HN 0.443 nan 8.360 nan 0.000 0.453 524 Q N 0.265 120.049 119.800 -0.026 0.000 2.002 524 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 524 Q C 2.534 178.466 176.000 -0.113 0.000 0.988 524 Q CA 1.136 56.916 55.803 -0.039 0.000 0.843 524 Q CB -0.615 28.122 28.738 -0.003 0.000 0.908 524 Q HN 0.354 nan 8.270 nan 0.000 0.420 525 L N 0.324 121.416 121.223 -0.218 0.000 2.089 525 L HA -0.233 4.107 4.340 0.000 0.000 0.213 525 L C 2.453 179.159 176.870 -0.273 0.000 1.079 525 L CA 1.038 55.637 54.840 -0.402 0.000 0.758 525 L CB -0.506 41.012 42.059 -0.902 0.000 0.891 525 L HN 0.192 nan 8.230 nan 0.000 0.433 526 I N -0.634 119.863 120.570 -0.121 0.000 2.286 526 I HA -0.283 3.887 4.170 0.000 0.000 0.248 526 I C 2.472 178.628 176.117 0.064 0.000 1.115 526 I CA 1.355 62.707 61.300 0.086 0.000 1.392 526 I CB -0.239 37.826 38.000 0.109 0.000 1.065 526 I HN 0.218 nan 8.210 nan 0.000 0.418 527 K N 0.467 120.872 120.400 0.007 0.000 2.167 527 K HA -0.015 4.305 4.320 0.000 0.000 0.203 527 K C 0.717 177.320 176.600 0.005 0.000 1.052 527 K CA 0.432 56.726 56.287 0.012 0.000 0.956 527 K CB 0.104 32.602 32.500 -0.004 0.000 0.735 527 K HN 0.141 nan 8.250 nan 0.000 0.451 528 K N 1.271 121.658 120.400 -0.021 0.000 2.286 528 K HA -0.036 4.285 4.320 0.000 0.000 0.256 528 K C 0.957 177.564 176.600 0.012 0.000 0.999 528 K CA 0.593 56.868 56.287 -0.021 0.000 0.908 528 K CB 0.527 32.996 32.500 -0.053 0.000 0.981 528 K HN 0.154 nan 8.250 nan 0.000 0.500 529 E N 0.818 121.027 120.200 0.015 0.000 2.201 529 E HA 0.008 4.358 4.350 0.000 0.000 0.193 529 E C -0.318 176.304 176.600 0.037 0.000 0.957 529 E CA 0.760 57.178 56.400 0.030 0.000 0.858 529 E CB 0.446 30.160 29.700 0.025 0.000 0.816 529 E HN 0.304 nan 8.360 nan 0.000 0.475 530 K N 1.051 121.468 120.400 0.029 0.000 2.615 530 K HA 0.381 4.701 4.320 0.000 0.000 0.249 530 K C -1.507 175.116 176.600 0.038 0.000 0.977 530 K CA -0.336 55.977 56.287 0.043 0.000 0.833 530 K CB 2.953 35.479 32.500 0.042 0.000 1.208 530 K HN -0.178 nan 8.250 nan 0.000 0.443 531 V N 3.180 123.123 119.914 0.048 0.000 2.495 531 V HA 0.383 4.503 4.120 0.000 0.000 0.298 531 V C -1.138 175.023 176.094 0.112 0.000 1.031 531 V CA -0.945 61.377 62.300 0.037 0.000 0.871 531 V CB 1.317 33.118 31.823 -0.038 0.000 0.988 531 V HN 0.679 nan 8.190 nan 0.000 0.432 532 Y N 5.183 125.474 120.300 -0.015 0.000 2.393 532 Y HA 0.804 5.354 4.550 0.000 0.000 0.341 532 Y C -1.147 174.745 175.900 -0.013 0.000 0.988 532 Y CA -1.103 56.995 58.100 -0.003 0.000 1.078 532 Y CB 1.860 40.319 38.460 -0.002 0.000 1.203 532 Y HN 0.598 nan 8.280 nan 0.000 0.453 533 L N 5.494 126.287 121.223 -0.718 0.000 2.385 533 L HA 0.940 5.280 4.340 0.000 0.000 0.273 533 L C -1.367 175.146 176.870 -0.595 0.000 0.990 533 L CA -0.399 54.169 54.840 -0.454 0.000 0.821 533 L CB 1.526 43.446 42.059 -0.232 0.000 1.279 533 L HN 0.781 nan 8.230 nan 0.000 0.412 534 A N 3.615 126.266 122.820 -0.283 0.000 2.479 534 A HA 0.816 5.136 4.320 0.000 0.000 0.296 534 A C -2.190 175.429 177.584 0.060 0.000 1.121 534 A CA -0.558 51.418 52.037 -0.102 0.000 0.743 534 A CB 1.135 20.147 19.000 0.019 0.000 1.323 534 A HN 0.808 nan 8.150 nan 0.000 0.415 535 W N 0.842 122.107 121.300 -0.059 0.000 2.844 535 W HA 0.622 5.282 4.660 0.000 0.000 0.340 535 W C -1.080 175.440 176.519 0.001 0.000 1.093 535 W CA -0.435 56.893 57.345 -0.029 0.000 1.212 535 W CB 1.969 31.412 29.460 -0.029 0.000 1.422 535 W HN 0.965 nan 8.180 nan 0.000 0.515 536 V N 2.094 121.377 119.914 -1.053 0.000 3.130 536 V HA 0.741 4.862 4.120 0.000 0.000 0.310 536 V C -2.844 172.188 176.094 -1.770 0.000 1.158 536 V CA -3.059 58.627 62.300 -1.024 0.000 1.029 536 V CB 1.607 33.173 31.823 -0.427 0.000 1.057 536 V HN 0.482 nan 8.190 nan 0.000 0.436 537 P HA 0.442 nan 4.420 nan 0.000 0.282 537 P C -0.166 176.924 177.300 -0.351 0.000 1.274 537 P CA 0.261 63.036 63.100 -0.543 0.000 0.770 537 P CB 0.758 32.382 31.700 -0.127 0.000 0.867 538 A N 3.839 126.476 122.820 -0.305 0.000 2.445 538 A HA 0.166 4.487 4.320 0.000 0.000 0.242 538 A C 0.665 178.087 177.584 -0.270 0.000 1.075 538 A CA 0.134 51.936 52.037 -0.393 0.000 0.777 538 A CB -0.724 17.982 19.000 -0.491 0.000 1.013 538 A HN 0.811 nan 8.150 nan 0.000 0.493 539 H N 0.038 119.085 119.070 -0.039 0.000 3.395 539 H HA -0.133 4.423 4.556 0.000 0.000 0.222 539 H C 0.542 175.859 175.328 -0.019 0.000 1.099 539 H CA 1.506 57.541 56.048 -0.021 0.000 1.182 539 H CB -1.336 28.423 29.762 -0.006 0.000 1.188 539 H HN 0.724 nan 8.280 nan 0.000 0.317 540 K N 0.686 121.103 120.400 0.029 0.000 2.444 540 K HA 0.293 4.613 4.320 0.000 0.000 0.193 540 K C 1.244 177.846 176.600 0.002 0.000 1.024 540 K CA 0.827 57.125 56.287 0.018 0.000 1.077 540 K CB 0.520 33.021 32.500 0.001 0.000 0.833 540 K HN 0.563 nan 8.250 nan 0.000 0.517 541 G N 1.356 110.151 108.800 -0.009 0.000 2.452 541 G HA2 -0.208 3.752 3.960 0.000 0.000 0.275 541 G HA3 -0.208 3.752 3.960 0.000 0.000 0.275 541 G C -0.603 174.277 174.900 -0.032 0.000 1.131 541 G CA -0.555 44.536 45.100 -0.015 0.000 1.031 541 G HN 0.087 nan 8.290 nan 0.000 0.511 542 I N 1.088 121.627 120.570 -0.052 0.000 2.353 542 I HA 0.523 4.694 4.170 0.000 0.000 0.293 542 I C 1.376 177.443 176.117 -0.084 0.000 0.992 542 I CA -0.355 60.915 61.300 -0.050 0.000 1.268 542 I CB 1.616 39.590 38.000 -0.043 0.000 1.387 542 I HN 0.364 nan 8.210 nan 0.000 0.478 543 G N 4.053 112.802 108.800 -0.084 0.000 2.272 543 G HA2 0.387 4.348 3.960 0.000 0.000 0.274 543 G HA3 0.387 4.348 3.960 0.000 0.000 0.274 543 G C 0.871 175.550 174.900 -0.369 0.000 1.136 543 G CA 0.564 45.570 45.100 -0.157 0.000 1.098 543 G HN 1.155 nan 8.290 nan 0.000 0.425 544 G N 2.546 111.031 108.800 -0.524 0.000 2.792 544 G HA2 -0.306 3.654 3.960 0.000 0.000 0.201 544 G HA3 -0.306 3.654 3.960 0.000 0.000 0.201 544 G C 1.386 175.980 174.900 -0.511 0.000 1.322 544 G CA 0.530 44.964 45.100 -1.109 0.000 0.910 544 G HN 0.673 nan 8.290 nan 0.000 0.535 545 N N 1.186 119.772 118.700 -0.190 0.000 2.244 545 N HA -0.071 4.669 4.740 0.000 0.000 0.183 545 N C 1.921 177.387 175.510 -0.074 0.000 1.016 545 N CA 1.704 54.741 53.050 -0.022 0.000 0.866 545 N CB 0.046 38.519 38.487 -0.023 0.000 0.980 545 N HN 0.661 nan 8.380 nan 0.000 0.430 546 E N 0.322 120.462 120.200 -0.099 0.000 2.072 546 E HA -0.133 4.217 4.350 0.000 0.000 0.190 546 E C 2.041 178.603 176.600 -0.063 0.000 0.982 546 E CA 0.732 57.092 56.400 -0.067 0.000 0.803 546 E CB 0.126 29.790 29.700 -0.061 0.000 0.755 546 E HN 0.261 nan 8.360 nan 0.000 0.453 547 Q N 0.136 119.875 119.800 -0.102 0.000 2.061 547 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 547 Q C 2.330 178.300 176.000 -0.050 0.000 0.984 547 Q CA 1.618 57.368 55.803 -0.087 0.000 0.846 547 Q CB -0.129 28.529 28.738 -0.132 0.000 0.902 547 Q HN 0.279 nan 8.270 nan 0.000 0.421 548 V N 0.978 120.873 119.914 -0.032 0.000 2.307 548 V HA -0.220 3.900 4.120 0.000 0.000 0.245 548 V C 2.060 178.162 176.094 0.013 0.000 1.045 548 V CA 1.948 64.258 62.300 0.017 0.000 1.024 548 V CB -0.668 31.204 31.823 0.083 0.000 0.651 548 V HN 0.303 nan 8.190 nan 0.000 0.449 549 D N 0.109 120.512 120.400 0.006 0.000 2.190 549 D HA -0.187 4.453 4.640 0.000 0.000 0.200 549 D C 2.154 178.468 176.300 0.024 0.000 0.992 549 D CA 1.303 55.314 54.000 0.018 0.000 0.854 549 D CB -0.072 40.734 40.800 0.010 0.000 0.936 549 D HN 0.310 nan 8.370 nan 0.000 0.462 550 K N -0.220 120.184 120.400 0.008 0.000 1.971 550 K HA -0.166 4.154 4.320 0.000 0.000 0.221 550 K C 2.390 178.991 176.600 0.002 0.000 1.050 550 K CA 1.735 58.025 56.287 0.004 0.000 0.967 550 K CB -0.783 31.711 32.500 -0.011 0.000 0.733 550 K HN 0.324 nan 8.250 nan 0.000 0.445 551 L N -0.481 120.737 121.223 -0.008 0.000 2.191 551 L HA -0.102 4.238 4.340 0.000 0.000 0.212 551 L C 2.248 179.115 176.870 -0.003 0.000 1.103 551 L CA 0.880 55.712 54.840 -0.014 0.000 0.769 551 L CB -0.727 41.313 42.059 -0.032 0.000 0.908 551 L HN -0.136 nan 8.230 nan 0.000 0.438 552 V N -0.314 119.606 119.914 0.009 0.000 2.548 552 V HA -0.147 3.973 4.120 0.000 0.000 0.249 552 V C 2.527 178.639 176.094 0.029 0.000 1.055 552 V CA 1.870 64.184 62.300 0.023 0.000 1.065 552 V CB -0.064 31.782 31.823 0.038 0.000 0.681 552 V HN 0.467 nan 8.190 nan 0.000 0.462 553 S N 0.061 115.780 115.700 0.031 0.000 2.446 553 S HA 0.177 4.647 4.470 0.000 0.000 0.225 553 S C 1.327 175.940 174.600 0.022 0.000 1.016 553 S CA 0.488 58.710 58.200 0.036 0.000 0.943 553 S CB -0.241 62.986 63.200 0.045 0.000 0.786 553 S HN 0.548 nan 8.310 nan 0.000 0.508 554 A N 1.557 124.385 122.820 0.014 0.000 2.512 554 A HA 0.429 4.749 4.320 0.000 0.000 0.278 554 A C 1.043 178.632 177.584 0.008 0.000 1.128 554 A CA 0.694 52.736 52.037 0.008 0.000 0.818 554 A CB -1.105 17.896 19.000 0.001 0.000 1.044 554 A HN 0.763 nan 8.150 nan 0.000 0.526 555 G N 2.834 111.639 108.800 0.009 0.000 2.465 555 G HA2 0.206 4.166 3.960 0.000 0.000 0.230 555 G HA3 0.206 4.166 3.960 0.000 0.000 0.230 555 G C -0.029 174.877 174.900 0.010 0.000 1.324 555 G CA -0.438 44.667 45.100 0.009 0.000 0.878 555 G HN 1.369 nan 8.290 nan 0.000 0.497 556 I N 0.000 120.575 120.570 0.008 0.000 2.984 556 I HA 0.000 4.170 4.170 0.000 0.000 0.288 556 I CA 0.000 61.304 61.300 0.007 0.000 1.566 556 I CB 0.000 38.003 38.000 0.005 0.000 1.214 556 I HN 0.000 nan 8.210 nan 0.000 0.494