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 1fkp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKNKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FRKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLX 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 GI 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 0.000 177.361 177.300 0.101 0.000 1.155 1 P CA 0.000 63.145 63.100 0.074 0.000 0.800 1 P CB 0.000 31.740 31.700 0.067 0.000 0.726 2 I N 0.585 121.213 120.570 0.096 0.000 3.021 2 I HA 0.461 4.649 4.170 0.030 0.000 0.303 2 I C 1.094 177.276 176.117 0.109 0.000 1.044 2 I CA -0.165 61.201 61.300 0.111 0.000 1.266 2 I CB 1.479 39.537 38.000 0.096 0.000 1.447 2 I HN 0.423 nan 8.210 nan 0.000 0.593 3 S N 3.442 119.216 115.700 0.123 0.000 2.621 3 S HA 0.647 5.135 4.470 0.030 0.000 0.302 3 S C -2.351 172.331 174.600 0.137 0.000 1.093 3 S CA -1.151 57.139 58.200 0.150 0.000 1.017 3 S CB 1.717 65.024 63.200 0.177 0.000 1.077 3 S HN 0.514 nan 8.310 nan 0.000 0.517 4 P HA 0.370 nan 4.420 nan 0.000 0.215 4 P C -0.818 176.614 177.300 0.219 0.000 1.872 4 P CA -0.085 63.095 63.100 0.134 0.000 0.996 4 P CB -0.479 31.248 31.700 0.043 0.000 1.772 5 I N 0.307 120.994 120.570 0.194 0.000 2.433 5 I HA 0.274 4.462 4.170 0.030 0.000 0.292 5 I C -0.423 175.742 176.117 0.079 0.000 1.001 5 I CA -1.065 60.329 61.300 0.157 0.000 1.119 5 I CB 1.735 39.780 38.000 0.074 0.000 1.289 5 I HN -0.190 nan 8.210 nan 0.000 0.438 6 E N 4.451 124.693 120.200 0.069 0.000 2.608 6 E HA 0.050 4.418 4.350 0.030 0.000 0.259 6 E C 0.041 176.657 176.600 0.026 0.000 0.951 6 E CA 0.123 56.550 56.400 0.046 0.000 0.945 6 E CB -0.151 29.573 29.700 0.040 0.000 0.916 6 E HN 0.601 nan 8.360 nan 0.000 0.477 7 T N -0.936 113.637 114.554 0.031 0.000 2.913 7 T HA 0.346 4.714 4.350 0.030 0.000 0.297 7 T C 0.179 174.896 174.700 0.028 0.000 1.029 7 T CA -1.075 61.041 62.100 0.026 0.000 1.104 7 T CB 0.769 69.659 68.868 0.037 0.000 0.964 7 T HN 0.213 nan 8.240 nan 0.000 0.532 8 V N 5.793 125.722 119.914 0.026 0.000 2.432 8 V HA 0.314 4.452 4.120 0.030 0.000 0.271 8 V C -1.686 174.450 176.094 0.071 0.000 1.046 8 V CA -1.850 60.476 62.300 0.043 0.000 0.945 8 V CB 0.592 32.440 31.823 0.042 0.000 0.992 8 V HN 0.867 nan 8.190 nan 0.000 0.471 9 P HA 0.094 nan 4.420 nan 0.000 0.262 9 P C -0.805 176.558 177.300 0.105 0.000 1.199 9 P CA 0.297 63.447 63.100 0.084 0.000 0.763 9 P CB 0.839 32.577 31.700 0.063 0.000 0.790 10 V N 5.347 125.335 119.914 0.123 0.000 2.531 10 V HA 0.411 4.549 4.120 0.030 0.000 0.301 10 V C 0.304 176.543 176.094 0.242 0.000 1.034 10 V CA -0.534 61.836 62.300 0.116 0.000 0.865 10 V CB 1.961 33.790 31.823 0.010 0.000 0.995 10 V HN 0.532 nan 8.190 nan 0.000 0.424 11 K N 4.680 125.197 120.400 0.195 0.000 2.435 11 K HA 0.749 5.087 4.320 0.030 0.000 0.251 11 K C -1.129 175.583 176.600 0.187 0.000 0.954 11 K CA -0.961 55.478 56.287 0.252 0.000 0.820 11 K CB 2.504 35.079 32.500 0.125 0.000 1.292 11 K HN 0.347 nan 8.250 nan 0.000 0.436 12 L N 1.630 122.916 121.223 0.105 0.000 2.476 12 L HA 0.180 4.538 4.340 0.030 0.000 0.264 12 L C 0.761 177.619 176.870 -0.020 0.000 1.224 12 L CA -0.373 54.465 54.840 -0.004 0.000 0.821 12 L CB 0.133 42.048 42.059 -0.240 0.000 1.101 12 L HN 0.520 nan 8.230 nan 0.000 0.488 13 K N 1.506 121.891 120.400 -0.025 0.000 2.339 13 K HA 0.029 4.367 4.320 0.030 0.000 0.260 13 K C -2.108 174.476 176.600 -0.026 0.000 0.989 13 K CA -1.011 55.259 56.287 -0.029 0.000 0.888 13 K CB -0.137 32.352 32.500 -0.017 0.000 0.983 13 K HN 0.387 nan 8.250 nan 0.000 0.515 14 P HA -0.095 nan 4.420 nan 0.000 0.258 14 P C 0.211 177.506 177.300 -0.007 0.000 1.187 14 P CA 0.721 63.813 63.100 -0.014 0.000 0.767 14 P CB 0.038 31.730 31.700 -0.013 0.000 0.770 15 G N 2.973 111.771 108.800 -0.003 0.000 2.258 15 G HA2 -0.283 3.695 3.960 0.030 0.000 0.274 15 G HA3 -0.283 3.695 3.960 0.030 0.000 0.274 15 G C 0.141 175.043 174.900 0.003 0.000 1.021 15 G CA 0.217 45.320 45.100 0.004 0.000 0.798 15 G HN 0.484 nan 8.290 nan 0.000 0.507 16 M N -1.037 118.556 119.600 -0.012 0.000 2.753 16 M HA 0.619 5.117 4.480 0.030 0.000 0.299 16 M C -0.183 176.097 176.300 -0.033 0.000 1.219 16 M CA -0.758 54.532 55.300 -0.017 0.000 0.900 16 M CB 1.506 34.089 32.600 -0.028 0.000 1.628 16 M HN 0.130 nan 8.290 nan 0.000 0.502 17 D N -0.680 119.708 120.400 -0.020 0.000 2.523 17 D HA 0.524 5.181 4.640 0.030 0.000 0.236 17 D C -0.274 175.978 176.300 -0.079 0.000 1.094 17 D CA -0.088 53.913 54.000 0.001 0.000 0.942 17 D CB 1.676 42.567 40.800 0.151 0.000 1.447 17 D HN 0.684 nan 8.370 nan 0.000 0.479 18 G N 0.971 109.645 108.800 -0.211 0.000 2.818 18 G HA2 0.187 4.165 3.960 0.030 0.000 0.235 18 G HA3 0.187 4.165 3.960 0.030 0.000 0.235 18 G C -2.292 172.610 174.900 0.003 0.000 1.244 18 G CA -0.624 44.199 45.100 -0.462 0.000 0.853 18 G HN 0.389 nan 8.290 nan 0.000 0.596 19 P HA 0.311 nan 4.420 nan 0.000 0.275 19 P C -0.638 176.821 177.300 0.264 0.000 1.228 19 P CA -0.094 63.102 63.100 0.160 0.000 0.786 19 P CB 0.796 32.591 31.700 0.159 0.000 0.927 20 K N 1.267 121.779 120.400 0.186 0.000 2.950 20 K HA 0.396 4.734 4.320 0.030 0.000 0.199 20 K C -1.146 175.510 176.600 0.092 0.000 1.144 20 K CA -0.486 55.891 56.287 0.151 0.000 0.983 20 K CB 1.253 33.833 32.500 0.134 0.000 1.187 20 K HN 0.256 nan 8.250 nan 0.000 0.595 21 V N 0.210 120.176 119.914 0.087 0.000 2.769 21 V HA 0.580 4.718 4.120 0.030 0.000 0.312 21 V C -0.672 175.445 176.094 0.038 0.000 1.061 21 V CA -0.905 61.425 62.300 0.051 0.000 0.931 21 V CB 1.578 33.436 31.823 0.058 0.000 1.010 21 V HN 0.392 nan 8.190 nan 0.000 0.433 22 K N 3.151 123.548 120.400 -0.005 0.000 2.258 22 K HA 0.336 4.674 4.320 0.030 0.000 0.264 22 K C -0.402 176.203 176.600 0.008 0.000 1.007 22 K CA -0.361 55.918 56.287 -0.014 0.000 0.941 22 K CB 0.705 33.167 32.500 -0.062 0.000 0.966 22 K HN 0.811 nan 8.250 nan 0.000 0.480 23 Q N 1.413 121.249 119.800 0.060 0.000 2.296 23 Q HA 0.173 4.531 4.340 0.030 0.000 0.257 23 Q C -1.309 174.812 176.000 0.201 0.000 0.942 23 Q CA -0.231 55.669 55.803 0.161 0.000 0.939 23 Q CB 0.407 29.237 28.738 0.154 0.000 1.198 23 Q HN 0.460 nan 8.270 nan 0.000 0.429 24 W N 5.348 126.699 121.300 0.085 0.000 2.124 24 W HA 0.201 4.879 4.660 0.030 0.000 0.356 24 W C -1.670 174.897 176.519 0.081 0.000 1.302 24 W CA -0.910 56.495 57.345 0.101 0.000 1.293 24 W CB -0.403 29.154 29.460 0.161 0.000 1.199 24 W HN 0.543 nan 8.180 nan 0.000 0.606 25 P HA 0.392 nan 4.420 nan 0.000 0.282 25 P C -1.035 176.377 177.300 0.187 0.000 1.249 25 P CA -0.134 63.083 63.100 0.195 0.000 0.806 25 P CB 1.356 33.144 31.700 0.145 0.000 0.984 26 L N 0.826 122.120 121.223 0.118 0.000 2.371 26 L HA 0.421 4.779 4.340 0.030 0.000 0.262 26 L C 0.831 177.720 176.870 0.032 0.000 1.006 26 L CA -0.818 54.068 54.840 0.077 0.000 0.818 26 L CB 2.153 44.248 42.059 0.060 0.000 1.354 26 L HN 0.290 nan 8.230 nan 0.000 0.415 27 T N -0.505 114.053 114.554 0.007 0.000 2.748 27 T HA -0.056 4.312 4.350 0.030 0.000 0.304 27 T C 1.131 175.795 174.700 -0.060 0.000 1.041 27 T CA -0.142 61.948 62.100 -0.017 0.000 1.033 27 T CB 0.890 69.748 68.868 -0.016 0.000 0.995 27 T HN 0.756 nan 8.240 nan 0.000 0.536 28 E N 0.319 120.483 120.200 -0.059 0.000 2.110 28 E HA -0.179 4.189 4.350 0.030 0.000 0.193 28 E C 1.768 178.275 176.600 -0.154 0.000 0.988 28 E CA 1.308 57.661 56.400 -0.077 0.000 0.804 28 E CB 0.060 29.729 29.700 -0.053 0.000 0.745 28 E HN 0.673 nan 8.360 nan 0.000 0.458 29 E N 0.194 120.270 120.200 -0.207 0.000 2.107 29 E HA -0.119 4.249 4.350 0.030 0.000 0.191 29 E C 1.924 178.074 176.600 -0.749 0.000 0.982 29 E CA 0.831 56.980 56.400 -0.418 0.000 0.809 29 E CB 0.119 29.623 29.700 -0.327 0.000 0.756 29 E HN 0.196 nan 8.360 nan 0.000 0.459 30 K N 0.166 120.246 120.400 -0.533 0.000 2.432 30 K HA 0.042 4.380 4.320 0.030 0.000 0.196 30 K C 1.857 178.304 176.600 -0.255 0.000 1.038 30 K CA 0.508 56.511 56.287 -0.473 0.000 0.986 30 K CB 0.346 32.755 32.500 -0.151 0.000 0.782 30 K HN 0.175 nan 8.250 nan 0.000 0.485 31 I N 0.696 121.148 120.570 -0.197 0.000 2.556 31 I HA -0.140 4.048 4.170 0.030 0.000 0.251 31 I C 1.972 178.021 176.117 -0.114 0.000 1.105 31 I CA 0.555 61.796 61.300 -0.099 0.000 1.436 31 I CB 0.012 37.983 38.000 -0.048 0.000 1.139 31 I HN 0.035 nan 8.210 nan 0.000 0.438 32 K N 1.405 121.708 120.400 -0.163 0.000 2.001 32 K HA -0.233 4.105 4.320 0.030 0.000 0.214 32 K C 2.213 178.726 176.600 -0.146 0.000 1.050 32 K CA 1.921 58.124 56.287 -0.140 0.000 0.934 32 K CB -0.378 32.021 32.500 -0.169 0.000 0.718 32 K HN 0.295 nan 8.250 nan 0.000 0.443 33 A N 1.705 124.369 122.820 -0.259 0.000 1.848 33 A HA -0.227 4.111 4.320 0.030 0.000 0.217 33 A C 2.169 179.712 177.584 -0.068 0.000 1.220 33 A CA 1.800 53.719 52.037 -0.196 0.000 0.645 33 A CB -1.126 17.661 19.000 -0.355 0.000 0.842 33 A HN 0.261 nan 8.150 nan 0.000 0.451 34 L N -0.356 120.834 121.223 -0.055 0.000 2.197 34 L HA -0.221 4.137 4.340 0.030 0.000 0.215 34 L C 2.413 179.292 176.870 0.016 0.000 1.095 34 L CA 1.051 55.890 54.840 -0.002 0.000 0.764 34 L CB -0.520 41.548 42.059 0.014 0.000 0.897 34 L HN 0.311 nan 8.230 nan 0.000 0.436 35 V N -0.616 119.306 119.914 0.012 0.000 2.453 35 V HA -0.207 3.931 4.120 0.030 0.000 0.247 35 V C 2.259 178.371 176.094 0.030 0.000 1.048 35 V CA 1.590 63.918 62.300 0.046 0.000 1.049 35 V CB -0.305 31.537 31.823 0.031 0.000 0.672 35 V HN 0.472 nan 8.190 nan 0.000 0.457 36 E N -0.019 120.184 120.200 0.004 0.000 2.028 36 E HA -0.136 4.232 4.350 0.030 0.000 0.190 36 E C 2.254 178.855 176.600 0.002 0.000 0.984 36 E CA 1.254 57.657 56.400 0.005 0.000 0.800 36 E CB -0.155 29.544 29.700 -0.001 0.000 0.758 36 E HN 0.462 nan 8.360 nan 0.000 0.448 37 I N 0.957 121.527 120.570 0.000 0.000 2.151 37 I HA -0.359 3.829 4.170 0.030 0.000 0.243 37 I C 2.250 178.342 176.117 -0.042 0.000 1.080 37 I CA 1.012 62.308 61.300 -0.008 0.000 1.339 37 I CB -0.029 37.975 38.000 0.007 0.000 1.039 37 I HN 0.282 nan 8.210 nan 0.000 0.409 38 C N -0.099 119.158 119.300 -0.072 0.000 2.440 38 C HA -0.140 4.338 4.460 0.030 0.000 0.278 38 C C 2.782 177.672 174.990 -0.167 0.000 1.295 38 C CA 1.457 60.355 59.018 -0.199 0.000 1.738 38 C CB -1.138 26.416 27.740 -0.310 0.000 1.987 38 C HN 0.517 nan 8.230 nan 0.000 0.492 39 T N 0.402 114.936 114.554 -0.034 0.000 2.881 39 T HA -0.142 4.226 4.350 0.030 0.000 0.270 39 T C 1.699 176.404 174.700 0.007 0.000 1.068 39 T CA 1.204 63.322 62.100 0.030 0.000 1.131 39 T CB -0.201 68.697 68.868 0.051 0.000 0.871 39 T HN 0.501 nan 8.240 nan 0.000 0.479 40 E N 1.992 122.183 120.200 -0.014 0.000 1.998 40 E HA -0.065 4.302 4.350 0.030 0.000 0.195 40 E C 2.292 178.888 176.600 -0.007 0.000 0.994 40 E CA 1.127 57.523 56.400 -0.008 0.000 0.835 40 E CB -0.595 29.097 29.700 -0.013 0.000 0.786 40 E HN 0.642 nan 8.360 nan 0.000 0.467 41 M N 0.033 119.621 119.600 -0.021 0.000 2.426 41 M HA -0.089 4.409 4.480 0.030 0.000 0.261 41 M C 1.767 178.066 176.300 -0.002 0.000 1.068 41 M CA 1.588 56.891 55.300 0.005 0.000 1.066 41 M CB -0.303 32.311 32.600 0.024 0.000 1.399 41 M HN -0.083 nan 8.290 nan 0.000 0.449 42 E N 2.662 122.846 120.200 -0.027 0.000 2.031 42 E HA -0.200 4.168 4.350 0.030 0.000 0.193 42 E C 2.017 178.647 176.600 0.049 0.000 0.994 42 E CA 2.041 58.456 56.400 0.025 0.000 0.800 42 E CB -0.203 29.547 29.700 0.083 0.000 0.752 42 E HN 0.817 nan 8.360 nan 0.000 0.447 43 K N 0.506 120.930 120.400 0.040 0.000 2.148 43 K HA -0.101 4.237 4.320 0.030 0.000 0.204 43 K C 1.638 178.260 176.600 0.038 0.000 1.050 43 K CA 1.323 57.632 56.287 0.038 0.000 0.942 43 K CB -0.222 32.296 32.500 0.030 0.000 0.724 43 K HN 0.025 nan 8.250 nan 0.000 0.446 44 E N 0.299 120.522 120.200 0.038 0.000 2.472 44 E HA -0.056 4.312 4.350 0.030 0.000 0.200 44 E C 0.821 177.459 176.600 0.063 0.000 1.046 44 E CA 0.474 56.903 56.400 0.049 0.000 0.871 44 E CB -0.113 29.619 29.700 0.053 0.000 0.806 44 E HN 0.713 nan 8.360 nan 0.000 0.533 45 G N 1.454 110.289 108.800 0.058 0.000 2.184 45 G HA2 -0.393 3.585 3.960 0.030 0.000 0.264 45 G HA3 -0.393 3.585 3.960 0.030 0.000 0.264 45 G C 0.958 175.905 174.900 0.078 0.000 0.975 45 G CA 0.900 46.038 45.100 0.063 0.000 0.642 45 G HN 0.274 nan 8.290 nan 0.000 0.536 46 K N -0.044 120.414 120.400 0.096 0.000 2.026 46 K HA 0.163 4.501 4.320 0.030 0.000 0.208 46 K C 1.642 178.276 176.600 0.056 0.000 1.048 46 K CA 1.607 57.977 56.287 0.138 0.000 0.929 46 K CB -0.073 32.569 32.500 0.237 0.000 0.713 46 K HN 0.829 nan 8.250 nan 0.000 0.439 47 I N -3.637 116.923 120.570 -0.017 0.000 3.067 47 I HA 0.458 4.646 4.170 0.030 0.000 0.312 47 I C -0.865 175.278 176.117 0.044 0.000 1.073 47 I CA -0.924 60.329 61.300 -0.078 0.000 1.016 47 I CB 2.516 40.372 38.000 -0.239 0.000 1.227 47 I HN -0.292 nan 8.210 nan 0.000 0.456 48 S N 1.471 117.223 115.700 0.087 0.000 2.540 48 S HA 0.417 4.905 4.470 0.030 0.000 0.275 48 S C -0.866 173.782 174.600 0.079 0.000 1.123 48 S CA -0.909 57.354 58.200 0.105 0.000 0.907 48 S CB 1.949 65.170 63.200 0.035 0.000 1.081 48 S HN 0.530 nan 8.310 nan 0.000 0.476 49 K N 2.097 122.481 120.400 -0.027 0.000 2.319 49 K HA 0.403 4.741 4.320 0.030 0.000 0.265 49 K C -0.098 176.380 176.600 -0.203 0.000 1.000 49 K CA 0.099 56.201 56.287 -0.308 0.000 0.943 49 K CB 0.210 32.492 32.500 -0.364 0.000 0.950 49 K HN 0.616 nan 8.250 nan 0.000 0.485 50 I N -2.293 118.130 120.570 -0.246 0.000 2.769 50 I HA 0.537 4.725 4.170 0.030 0.000 0.298 50 I C 0.092 176.111 176.117 -0.162 0.000 1.128 50 I CA -1.124 60.075 61.300 -0.167 0.000 1.031 50 I CB 2.100 40.012 38.000 -0.146 0.000 1.235 50 I HN 0.560 nan 8.210 nan 0.000 0.423 51 G N 2.534 111.260 108.800 -0.123 0.000 2.537 51 G HA2 0.520 4.498 3.960 0.030 0.000 0.297 51 G HA3 0.520 4.498 3.960 0.030 0.000 0.297 51 G C -1.767 173.071 174.900 -0.103 0.000 1.310 51 G CA -1.330 43.705 45.100 -0.108 0.000 1.027 51 G HN 0.615 nan 8.290 nan 0.000 0.505 52 P HA -0.036 nan 4.420 nan 0.000 0.239 52 P C 0.939 178.178 177.300 -0.101 0.000 1.184 52 P CA 0.678 63.723 63.100 -0.091 0.000 0.760 52 P CB 0.051 31.706 31.700 -0.076 0.000 0.884 53 E N -0.938 119.203 120.200 -0.098 0.000 2.516 53 E HA -0.051 4.317 4.350 0.030 0.000 0.199 53 E C 0.436 176.954 176.600 -0.137 0.000 1.069 53 E CA -0.046 56.292 56.400 -0.103 0.000 0.876 53 E CB -0.403 29.248 29.700 -0.083 0.000 0.843 53 E HN 0.080 nan 8.360 nan 0.000 0.530 54 N N 1.675 120.284 118.700 -0.152 0.000 2.479 54 N HA 0.120 4.878 4.740 0.030 0.000 0.261 54 N C -1.987 173.364 175.510 -0.264 0.000 0.979 54 N CA -1.992 50.938 53.050 -0.199 0.000 0.930 54 N CB 1.796 40.219 38.487 -0.107 0.000 1.172 54 N HN -0.098 nan 8.380 nan 0.000 0.499 55 P HA 0.093 nan 4.420 nan 0.000 0.255 55 P C -0.469 176.594 177.300 -0.395 0.000 1.248 55 P CA 0.218 63.056 63.100 -0.436 0.000 0.807 55 P CB 0.127 31.549 31.700 -0.462 0.000 1.150 56 Y N 0.916 121.215 120.300 -0.002 0.000 2.408 56 Y HA 0.552 5.120 4.550 0.030 0.000 0.324 56 Y C 0.913 176.840 175.900 0.044 0.000 1.302 56 Y CA -0.786 57.336 58.100 0.037 0.000 1.384 56 Y CB 0.380 38.877 38.460 0.061 0.000 1.367 56 Y HN -0.127 nan 8.280 nan 0.000 0.525 57 N N -1.654 117.209 118.700 0.273 0.000 3.217 57 N HA 0.349 5.107 4.740 0.030 0.000 0.236 57 N C -2.015 173.601 175.510 0.176 0.000 1.136 57 N CA -0.364 52.802 53.050 0.193 0.000 0.997 57 N CB 1.264 39.829 38.487 0.130 0.000 1.658 57 N HN 0.593 nan 8.380 nan 0.000 0.527 58 T N 2.538 117.193 114.554 0.168 0.000 2.876 58 T HA 0.579 4.946 4.350 0.030 0.000 0.289 58 T C -2.868 171.838 174.700 0.009 0.000 1.014 58 T CA -1.054 61.078 62.100 0.054 0.000 0.986 58 T CB 2.124 70.957 68.868 -0.059 0.000 1.021 58 T HN 0.323 nan 8.240 nan 0.000 0.458 59 P HA 0.282 nan 4.420 nan 0.000 0.282 59 P C -0.761 176.301 177.300 -0.397 0.000 1.274 59 P CA -0.296 62.751 63.100 -0.088 0.000 0.770 59 P CB 0.533 32.267 31.700 0.058 0.000 0.867 60 V N 5.355 125.122 119.914 -0.245 0.000 2.509 60 V HA 0.351 4.489 4.120 0.030 0.000 0.284 60 V C 0.491 176.454 176.094 -0.218 0.000 1.047 60 V CA -0.094 62.008 62.300 -0.329 0.000 0.952 60 V CB 0.127 31.824 31.823 -0.211 0.000 0.988 60 V HN 0.358 nan 8.190 nan 0.000 0.469 61 F N 1.276 121.155 119.950 -0.118 0.000 2.671 61 F HA 0.899 5.444 4.527 0.030 0.000 0.373 61 F C 0.384 176.157 175.800 -0.045 0.000 1.122 61 F CA -1.442 56.484 58.000 -0.124 0.000 1.082 61 F CB 1.433 40.333 39.000 -0.167 0.000 1.399 61 F HN 0.542 nan 8.300 nan 0.000 0.509 62 A N 1.482 124.447 122.820 0.242 0.000 2.550 62 A HA 0.620 4.958 4.320 0.030 0.000 0.282 62 A C -1.926 175.828 177.584 0.283 0.000 1.071 62 A CA -0.272 51.927 52.037 0.270 0.000 0.838 62 A CB 0.574 19.745 19.000 0.287 0.000 1.361 62 A HN 0.591 nan 8.150 nan 0.000 0.408 63 I N 2.212 122.857 120.570 0.126 0.000 2.433 63 I HA 0.490 4.678 4.170 0.030 0.000 0.292 63 I C 0.128 176.111 176.117 -0.224 0.000 1.001 63 I CA -0.787 60.463 61.300 -0.082 0.000 1.119 63 I CB 1.677 39.619 38.000 -0.096 0.000 1.289 63 I HN 0.549 nan 8.210 nan 0.000 0.438 64 K N 7.242 127.293 120.400 -0.581 0.000 2.228 64 K HA 0.217 4.555 4.320 0.030 0.000 0.284 64 K C -0.447 175.942 176.600 -0.352 0.000 1.088 64 K CA -0.501 55.379 56.287 -0.677 0.000 0.941 64 K CB -0.147 31.685 32.500 -1.112 0.000 1.158 64 K HN 0.622 nan 8.250 nan 0.000 0.438 65 K N 3.172 123.442 120.400 -0.215 0.000 2.440 65 K HA -0.041 4.297 4.320 0.030 0.000 0.275 65 K C -0.341 176.174 176.600 -0.141 0.000 1.082 65 K CA -0.150 56.052 56.287 -0.142 0.000 1.135 65 K CB 0.294 32.738 32.500 -0.093 0.000 0.864 65 K HN 0.252 nan 8.250 nan 0.000 0.479 66 K N 2.889 123.214 120.400 -0.126 0.000 2.542 66 K HA -0.138 4.200 4.320 0.030 0.000 0.276 66 K C -0.001 176.549 176.600 -0.083 0.000 0.963 66 K CA 0.708 56.930 56.287 -0.107 0.000 0.975 66 K CB -0.058 32.390 32.500 -0.088 0.000 0.901 66 K HN 0.906 nan 8.250 nan 0.000 0.506 67 D N -0.119 120.236 120.400 -0.074 0.000 2.835 67 D HA -0.165 4.493 4.640 0.030 0.000 0.230 67 D C -0.834 175.433 176.300 -0.056 0.000 1.130 67 D CA 1.116 55.083 54.000 -0.055 0.000 0.738 67 D CB -0.984 39.791 40.800 -0.042 0.000 1.090 67 D HN 0.423 nan 8.370 nan 0.000 0.433 68 S N -0.750 114.906 115.700 -0.073 0.000 2.194 68 S HA 0.112 4.600 4.470 0.030 0.000 0.249 68 S C 0.305 174.841 174.600 -0.107 0.000 0.777 68 S CA -0.340 57.818 58.200 -0.071 0.000 0.947 68 S CB 0.451 63.614 63.200 -0.063 0.000 1.282 68 S HN 0.015 nan 8.310 nan 0.000 0.383 69 T N 3.458 117.958 114.554 -0.091 0.000 3.584 69 T HA 0.076 4.443 4.350 0.030 0.000 0.252 69 T C 0.441 175.076 174.700 -0.108 0.000 1.103 69 T CA 0.584 62.611 62.100 -0.121 0.000 0.977 69 T CB -0.534 68.295 68.868 -0.064 0.000 1.044 69 T HN 0.513 nan 8.240 nan 0.000 0.589 70 K N 0.197 120.537 120.400 -0.100 0.000 2.139 70 K HA 0.416 4.754 4.320 0.030 0.000 0.243 70 K C -1.182 175.366 176.600 -0.087 0.000 0.983 70 K CA -0.925 55.363 56.287 0.002 0.000 0.890 70 K CB 1.055 33.572 32.500 0.028 0.000 1.090 70 K HN 0.111 nan 8.250 nan 0.000 0.445 71 W N 2.553 123.841 121.300 -0.020 0.000 2.449 71 W HA 0.404 5.082 4.660 0.030 0.000 0.331 71 W C 0.241 176.745 176.519 -0.026 0.000 1.119 71 W CA -0.261 57.071 57.345 -0.022 0.000 1.240 71 W CB 1.095 30.545 29.460 -0.016 0.000 1.251 71 W HN 0.601 nan 8.180 nan 0.000 0.576 72 R N 1.488 122.095 120.500 0.178 0.000 2.855 72 R HA 0.781 5.139 4.340 0.030 0.000 0.266 72 R C -1.056 175.313 176.300 0.115 0.000 1.034 72 R CA -1.184 54.973 56.100 0.095 0.000 0.944 72 R CB 1.754 32.062 30.300 0.014 0.000 1.219 72 R HN 0.515 nan 8.270 nan 0.000 0.474 73 K N 1.366 121.807 120.400 0.067 0.000 2.313 73 K HA 0.783 5.120 4.320 0.030 0.000 0.235 73 K C -1.077 175.553 176.600 0.050 0.000 1.035 73 K CA -1.054 55.269 56.287 0.060 0.000 0.868 73 K CB 2.070 34.578 32.500 0.014 0.000 1.232 73 K HN 0.714 nan 8.250 nan 0.000 0.459 74 L N -1.774 119.470 121.223 0.035 0.000 2.643 74 L HA 0.577 4.935 4.340 0.030 0.000 0.256 74 L C -1.749 175.063 176.870 -0.096 0.000 0.931 74 L CA -1.161 53.698 54.840 0.032 0.000 0.895 74 L CB 1.818 43.934 42.059 0.096 0.000 1.430 74 L HN 0.465 nan 8.230 nan 0.000 0.419 75 V N 0.922 120.727 119.914 -0.183 0.000 2.769 75 V HA 0.438 4.576 4.120 0.030 0.000 0.312 75 V C -0.841 174.969 176.094 -0.473 0.000 1.058 75 V CA -0.154 61.863 62.300 -0.471 0.000 0.952 75 V CB 1.913 33.328 31.823 -0.679 0.000 1.019 75 V HN 0.875 nan 8.190 nan 0.000 0.445 76 D N 1.338 121.383 120.400 -0.591 0.000 2.493 76 D HA 0.344 5.002 4.640 0.030 0.000 0.235 76 D C 0.207 176.371 176.300 -0.227 0.000 1.117 76 D CA -0.209 53.597 54.000 -0.323 0.000 0.930 76 D CB 0.204 40.809 40.800 -0.324 0.000 1.010 76 D HN 0.376 nan 8.370 nan 0.000 0.514 77 F N 1.605 121.594 119.950 0.064 0.000 2.811 77 F HA 0.181 4.726 4.527 0.030 0.000 0.301 77 F C 2.227 178.112 175.800 0.141 0.000 1.151 77 F CA -0.304 57.772 58.000 0.126 0.000 1.412 77 F CB 0.080 39.197 39.000 0.195 0.000 1.113 77 F HN 0.236 nan 8.300 nan 0.000 0.579 78 R N 0.396 121.046 120.500 0.250 0.000 2.159 78 R HA -0.286 4.072 4.340 0.030 0.000 0.252 78 R C 1.969 178.381 176.300 0.187 0.000 1.144 78 R CA 2.089 58.307 56.100 0.196 0.000 0.961 78 R CB -0.396 29.996 30.300 0.153 0.000 0.877 78 R HN 0.233 nan 8.270 nan 0.000 0.444 79 E N 0.554 120.863 120.200 0.180 0.000 2.028 79 E HA -0.125 4.243 4.350 0.030 0.000 0.190 79 E C 1.777 178.486 176.600 0.181 0.000 0.984 79 E CA 0.705 57.197 56.400 0.154 0.000 0.800 79 E CB -0.340 29.439 29.700 0.131 0.000 0.758 79 E HN 0.095 nan 8.360 nan 0.000 0.448 80 L N 1.415 122.790 121.223 0.254 0.000 2.013 80 L HA -0.237 4.121 4.340 0.030 0.000 0.212 80 L C 1.508 178.569 176.870 0.319 0.000 1.073 80 L CA 1.962 56.971 54.840 0.281 0.000 0.753 80 L CB -0.992 41.325 42.059 0.430 0.000 0.890 80 L HN 0.147 nan 8.230 nan 0.000 0.432 81 N N -0.207 118.705 118.700 0.353 0.000 2.149 81 N HA -0.191 4.567 4.740 0.030 0.000 0.188 81 N C 1.757 177.365 175.510 0.163 0.000 1.019 81 N CA 1.228 54.435 53.050 0.262 0.000 0.857 81 N CB -0.300 38.304 38.487 0.195 0.000 0.997 81 N HN 0.444 nan 8.380 nan 0.000 0.426 82 K N 1.079 121.565 120.400 0.142 0.000 2.026 82 K HA -0.040 4.298 4.320 0.030 0.000 0.208 82 K C 1.874 178.520 176.600 0.077 0.000 1.048 82 K CA 0.970 57.314 56.287 0.094 0.000 0.929 82 K CB -0.178 32.374 32.500 0.086 0.000 0.713 82 K HN 0.254 nan 8.250 nan 0.000 0.439 83 R N 0.511 121.060 120.500 0.081 0.000 2.307 83 R HA 0.026 4.384 4.340 0.030 0.000 0.199 83 R C 0.467 176.799 176.300 0.053 0.000 1.000 83 R CA 0.320 56.440 56.100 0.033 0.000 1.023 83 R CB 0.065 30.348 30.300 -0.028 0.000 0.908 83 R HN 0.060 nan 8.270 nan 0.000 0.473 84 T N 1.859 116.504 114.554 0.151 0.000 2.889 84 T HA 0.080 4.448 4.350 0.030 0.000 0.291 84 T C 0.280 175.017 174.700 0.062 0.000 0.995 84 T CA -0.686 61.548 62.100 0.223 0.000 1.092 84 T CB 1.466 70.603 68.868 0.448 0.000 0.954 84 T HN 0.233 nan 8.240 nan 0.000 0.506 85 Q N 2.389 122.174 119.800 -0.024 0.000 2.793 85 Q HA 0.134 4.492 4.340 0.030 0.000 0.220 85 Q C -0.741 175.064 176.000 -0.324 0.000 1.123 85 Q CA -0.069 55.616 55.803 -0.197 0.000 1.073 85 Q CB 0.445 28.996 28.738 -0.313 0.000 1.315 85 Q HN 0.474 nan 8.270 nan 0.000 0.619 86 D N -0.847 119.331 120.400 -0.369 0.000 2.340 86 D HA 0.492 5.150 4.640 0.030 0.000 0.243 86 D C -0.845 175.146 176.300 -0.515 0.000 0.988 86 D CA -0.277 53.569 54.000 -0.257 0.000 0.959 86 D CB 0.969 41.740 40.800 -0.049 0.000 1.226 86 D HN 0.375 nan 8.370 nan 0.000 0.509 87 F N -0.867 119.084 119.950 0.001 0.000 2.740 87 F HA 0.345 4.890 4.527 0.030 0.000 0.357 87 F C 0.910 176.836 175.800 0.210 0.000 1.141 87 F CA -0.997 57.030 58.000 0.046 0.000 1.044 87 F CB 0.841 39.818 39.000 -0.039 0.000 1.430 87 F HN 0.341 nan 8.300 nan 0.000 0.518 88 W N 0.641 122.023 121.300 0.137 0.000 1.577 88 W HA 0.097 4.775 4.660 0.030 0.000 0.613 88 W C -0.025 176.518 176.519 0.041 0.000 1.514 88 W CA -0.265 57.114 57.345 0.057 0.000 1.583 88 W CB 0.120 29.601 29.460 0.035 0.000 3.120 88 W HN 0.435 nan 8.180 nan 0.000 0.791 89 E N 1.460 121.427 120.200 -0.388 0.000 2.081 89 E HA 0.078 4.446 4.350 0.030 0.000 0.270 89 E C 0.486 176.985 176.600 -0.168 0.000 1.180 89 E CA 0.012 56.147 56.400 -0.442 0.000 0.926 89 E CB 0.216 29.582 29.700 -0.555 0.000 1.035 89 E HN 0.279 nan 8.360 nan 0.000 0.418 90 V N 0.755 120.592 119.914 -0.129 0.000 3.510 90 V HA -0.028 4.110 4.120 0.030 0.000 0.270 90 V C 0.694 176.739 176.094 -0.082 0.000 1.201 90 V CA 0.739 62.977 62.300 -0.102 0.000 1.166 90 V CB -1.146 30.614 31.823 -0.105 0.000 0.825 90 V HN 0.732 nan 8.190 nan 0.000 0.484 91 Q N 0.882 120.631 119.800 -0.085 0.000 4.251 91 Q HA 0.192 4.550 4.340 0.030 0.000 0.123 91 Q C -0.513 175.454 176.000 -0.055 0.000 0.844 91 Q CA -0.419 55.369 55.803 -0.024 0.000 0.857 91 Q CB 0.111 28.854 28.738 0.009 0.000 1.516 91 Q HN 0.441 nan 8.270 nan 0.000 0.487 92 L N 0.514 121.691 121.223 -0.077 0.000 2.962 92 L HA 0.436 4.794 4.340 0.030 0.000 0.263 92 L C 0.794 177.634 176.870 -0.050 0.000 1.152 92 L CA 1.049 55.824 54.840 -0.110 0.000 0.954 92 L CB -1.296 40.698 42.059 -0.109 0.000 1.213 92 L HN 0.539 nan 8.230 nan 0.000 0.422 93 G N -0.695 108.095 108.800 -0.017 0.000 2.907 93 G HA2 -0.078 3.899 3.960 0.030 0.000 0.686 93 G HA3 -0.078 3.899 3.960 0.030 0.000 0.686 93 G C -0.604 174.324 174.900 0.047 0.000 1.115 93 G CA -0.990 44.108 45.100 -0.003 0.000 0.760 93 G HN 0.050 nan 8.290 nan 0.000 0.620 94 I N 3.839 124.438 120.570 0.048 0.000 2.474 94 I HA 0.279 4.467 4.170 0.030 0.000 0.287 94 I C -0.924 175.224 176.117 0.052 0.000 1.048 94 I CA -1.998 59.362 61.300 0.099 0.000 1.383 94 I CB 0.802 38.801 38.000 -0.002 0.000 1.412 94 I HN 0.454 nan 8.210 nan 0.000 0.531 95 P HA 0.054 nan 4.420 nan 0.000 0.271 95 P C -0.388 176.891 177.300 -0.035 0.000 1.220 95 P CA 0.062 63.080 63.100 -0.135 0.000 0.768 95 P CB 0.684 32.135 31.700 -0.416 0.000 0.848 96 H N 4.355 123.306 119.070 -0.199 0.000 2.505 96 H HA 0.155 4.729 4.556 0.030 0.000 0.351 96 H C -1.637 173.500 175.328 -0.318 0.000 1.151 96 H CA -1.701 54.205 56.048 -0.236 0.000 1.339 96 H CB 1.193 30.774 29.762 -0.302 0.000 1.483 96 H HN 0.170 nan 8.280 nan 0.000 0.558 97 P HA -0.118 nan 4.420 nan 0.000 0.215 97 P C 1.022 178.277 177.300 -0.075 0.000 1.153 97 P CA 2.164 64.989 63.100 -0.459 0.000 0.853 97 P CB -0.038 30.990 31.700 -1.120 0.000 0.788 98 A N -0.485 122.399 122.820 0.106 0.000 2.125 98 A HA -0.032 4.306 4.320 0.030 0.000 0.219 98 A C 2.217 180.050 177.584 0.415 0.000 1.156 98 A CA 1.739 53.961 52.037 0.307 0.000 0.671 98 A CB -1.564 17.627 19.000 0.318 0.000 0.794 98 A HN 0.318 nan 8.150 nan 0.000 0.459 99 G N -0.993 107.856 108.800 0.082 0.000 2.939 99 G HA2 0.355 4.333 3.960 0.030 0.000 0.210 99 G HA3 0.355 4.333 3.960 0.030 0.000 0.210 99 G C 0.601 175.566 174.900 0.108 0.000 1.160 99 G CA -0.207 44.862 45.100 -0.052 0.000 0.770 99 G HN 0.402 nan 8.290 nan 0.000 0.543 100 L N -0.494 120.783 121.223 0.090 0.000 2.479 100 L HA 0.566 4.924 4.340 0.030 0.000 0.249 100 L C -0.126 176.802 176.870 0.096 0.000 1.178 100 L CA -0.726 54.084 54.840 -0.049 0.000 0.811 100 L CB 0.859 42.696 42.059 -0.371 0.000 1.187 100 L HN -0.116 nan 8.230 nan 0.000 0.480 101 K N -0.086 120.284 120.400 -0.049 0.000 2.375 101 K HA 0.339 4.677 4.320 0.030 0.000 0.249 101 K C -1.125 175.443 176.600 -0.055 0.000 0.942 101 K CA -0.922 55.399 56.287 0.057 0.000 0.806 101 K CB 1.778 34.306 32.500 0.047 0.000 1.227 101 K HN 0.361 nan 8.250 nan 0.000 0.430 102 K N 1.148 121.641 120.400 0.155 0.000 2.414 102 K HA 0.111 4.449 4.320 0.030 0.000 0.272 102 K C -0.648 175.996 176.600 0.074 0.000 0.993 102 K CA 0.194 56.609 56.287 0.213 0.000 0.964 102 K CB 0.218 32.888 32.500 0.283 0.000 0.925 102 K HN 0.512 nan 8.250 nan 0.000 0.487 103 N N 0.969 119.710 118.700 0.069 0.000 2.405 103 N HA 0.141 4.899 4.740 0.030 0.000 0.285 103 N C -0.253 175.280 175.510 0.038 0.000 1.262 103 N CA -1.022 52.049 53.050 0.034 0.000 0.773 103 N CB 1.884 40.377 38.487 0.010 0.000 1.490 103 N HN 0.479 nan 8.380 nan 0.000 0.486 104 K N -0.027 120.371 120.400 -0.002 0.000 2.167 104 K HA 0.100 4.438 4.320 0.030 0.000 0.203 104 K C -0.162 176.392 176.600 -0.076 0.000 1.052 104 K CA 0.826 57.100 56.287 -0.021 0.000 0.956 104 K CB 0.165 32.647 32.500 -0.030 0.000 0.735 104 K HN 0.445 nan 8.250 nan 0.000 0.451 105 S N -0.114 115.481 115.700 -0.174 0.000 2.541 105 S HA 0.449 4.937 4.470 0.030 0.000 0.271 105 S C -0.987 173.497 174.600 -0.193 0.000 1.133 105 S CA -1.035 56.991 58.200 -0.289 0.000 0.876 105 S CB 2.685 65.455 63.200 -0.716 0.000 1.105 105 S HN -0.152 nan 8.310 nan 0.000 0.470 106 V N 2.143 122.071 119.914 0.023 0.000 2.498 106 V HA 0.443 4.581 4.120 0.030 0.000 0.283 106 V C -0.237 176.010 176.094 0.255 0.000 1.015 106 V CA -0.445 61.957 62.300 0.170 0.000 0.867 106 V CB 1.440 33.391 31.823 0.213 0.000 1.025 106 V HN 1.023 nan 8.190 nan 0.000 0.441 107 T N 3.545 118.255 114.554 0.261 0.000 2.902 107 T HA 0.702 5.070 4.350 0.030 0.000 0.280 107 T C -0.317 174.328 174.700 -0.092 0.000 0.992 107 T CA -0.507 61.701 62.100 0.180 0.000 1.015 107 T CB 2.097 71.076 68.868 0.185 0.000 1.044 107 T HN 0.325 nan 8.240 nan 0.000 0.520 108 V N 2.401 122.213 119.914 -0.170 0.000 2.569 108 V HA 0.400 4.538 4.120 0.030 0.000 0.301 108 V C -1.238 174.719 176.094 -0.228 0.000 1.044 108 V CA -0.836 61.176 62.300 -0.480 0.000 0.874 108 V CB 1.509 32.775 31.823 -0.928 0.000 1.002 108 V HN 0.579 nan 8.190 nan 0.000 0.424 109 L N 3.683 124.788 121.223 -0.196 0.000 2.287 109 L HA 0.506 4.864 4.340 0.030 0.000 0.287 109 L C -0.015 176.820 176.870 -0.059 0.000 1.022 109 L CA -0.167 54.622 54.840 -0.085 0.000 0.814 109 L CB 1.291 43.315 42.059 -0.058 0.000 1.217 109 L HN 0.608 nan 8.230 nan 0.000 0.420 110 D N 1.687 122.074 120.400 -0.022 0.000 2.435 110 D HA 0.127 4.784 4.640 0.030 0.000 0.230 110 D C 1.308 177.621 176.300 0.020 0.000 1.215 110 D CA -0.191 53.810 54.000 0.002 0.000 0.947 110 D CB 0.928 41.735 40.800 0.011 0.000 1.048 110 D HN 0.385 nan 8.370 nan 0.000 0.512 111 V N 2.739 122.682 119.914 0.048 0.000 2.568 111 V HA 0.009 4.147 4.120 0.030 0.000 0.253 111 V C 1.643 177.774 176.094 0.063 0.000 1.072 111 V CA 1.538 63.894 62.300 0.092 0.000 1.084 111 V CB -1.469 30.482 31.823 0.213 0.000 0.676 111 V HN 0.719 nan 8.190 nan 0.000 0.469 112 G N 1.872 110.678 108.800 0.010 0.000 2.591 112 G HA2 -0.422 3.556 3.960 0.030 0.000 0.298 112 G HA3 -0.422 3.556 3.960 0.030 0.000 0.298 112 G C 0.126 174.991 174.900 -0.059 0.000 1.195 112 G CA 0.620 45.694 45.100 -0.043 0.000 0.989 112 G HN 1.161 nan 8.290 nan 0.000 0.551 113 D N 1.647 122.023 120.400 -0.041 0.000 2.948 113 D HA 0.468 5.126 4.640 0.030 0.000 0.241 113 D C 1.444 177.846 176.300 0.170 0.000 1.198 113 D CA 1.138 55.142 54.000 0.007 0.000 0.926 113 D CB -0.375 40.341 40.800 -0.139 0.000 1.151 113 D HN 0.966 nan 8.370 nan 0.000 0.441 114 A N -0.472 122.455 122.820 0.177 0.000 2.119 114 A HA -0.088 4.250 4.320 0.030 0.000 0.216 114 A C 1.459 179.290 177.584 0.411 0.000 1.152 114 A CA 0.162 52.391 52.037 0.319 0.000 0.708 114 A CB -0.625 18.652 19.000 0.461 0.000 0.805 114 A HN 0.267 nan 8.150 nan 0.000 0.460 115 Y N -0.842 119.463 120.300 0.007 0.000 2.165 115 Y HA -0.193 4.375 4.550 0.030 0.000 0.286 115 Y C 1.485 177.488 175.900 0.172 0.000 1.155 115 Y CA 1.505 59.612 58.100 0.012 0.000 1.164 115 Y CB -0.530 37.928 38.460 -0.003 0.000 0.978 115 Y HN 0.403 nan 8.280 nan 0.000 0.513 116 F N -1.657 118.422 119.950 0.214 0.000 2.773 116 F HA 0.037 4.582 4.527 0.030 0.000 0.304 116 F C 2.081 177.975 175.800 0.157 0.000 1.129 116 F CA 0.335 58.445 58.000 0.184 0.000 1.378 116 F CB -0.355 38.747 39.000 0.169 0.000 1.095 116 F HN -0.148 nan 8.300 nan 0.000 0.565 117 S N -1.012 114.880 115.700 0.320 0.000 2.456 117 S HA 0.105 4.592 4.470 0.030 0.000 0.224 117 S C 0.777 175.483 174.600 0.177 0.000 1.035 117 S CA 0.048 58.388 58.200 0.233 0.000 0.940 117 S CB 0.217 63.555 63.200 0.230 0.000 0.799 117 S HN -0.094 nan 8.310 nan 0.000 0.508 118 V N 5.442 125.457 119.914 0.168 0.000 2.455 118 V HA 0.250 4.388 4.120 0.030 0.000 0.273 118 V C -2.270 173.859 176.094 0.058 0.000 1.045 118 V CA -2.004 60.350 62.300 0.091 0.000 0.976 118 V CB 0.605 32.468 31.823 0.067 0.000 0.993 118 V HN 0.197 nan 8.190 nan 0.000 0.475 119 P HA 0.176 nan 4.420 nan 0.000 0.282 119 P C -0.609 176.704 177.300 0.023 0.000 1.262 119 P CA -0.430 62.698 63.100 0.047 0.000 0.773 119 P CB 1.523 33.258 31.700 0.057 0.000 0.879 120 L N 3.649 124.880 121.223 0.013 0.000 2.417 120 L HA 0.243 4.601 4.340 0.030 0.000 0.268 120 L C 0.561 177.444 176.870 0.022 0.000 1.158 120 L CA -0.043 54.788 54.840 -0.015 0.000 0.819 120 L CB -0.226 41.794 42.059 -0.065 0.000 1.112 120 L HN 0.372 nan 8.230 nan 0.000 0.458 121 D N 3.625 124.041 120.400 0.027 0.000 2.554 121 D HA -0.107 4.551 4.640 0.030 0.000 0.251 121 D C 0.879 177.240 176.300 0.102 0.000 1.213 121 D CA 0.166 54.210 54.000 0.074 0.000 0.900 121 D CB 0.840 41.701 40.800 0.102 0.000 1.135 121 D HN 0.673 nan 8.370 nan 0.000 0.522 122 E N 4.343 124.587 120.200 0.075 0.000 2.136 122 E HA -0.280 4.088 4.350 0.030 0.000 0.202 122 E C 1.027 177.664 176.600 0.061 0.000 1.019 122 E CA 1.455 57.891 56.400 0.060 0.000 0.819 122 E CB -0.315 29.411 29.700 0.045 0.000 0.739 122 E HN 0.657 nan 8.360 nan 0.000 0.458 123 D N 0.410 120.861 120.400 0.085 0.000 2.084 123 D HA -0.145 4.512 4.640 0.030 0.000 0.194 123 D C 1.979 178.322 176.300 0.071 0.000 0.990 123 D CA 0.994 55.039 54.000 0.075 0.000 0.826 123 D CB -0.646 40.223 40.800 0.114 0.000 0.971 123 D HN 0.187 nan 8.370 nan 0.000 0.453 124 F N 2.309 122.278 119.950 0.031 0.000 2.161 124 F HA -0.155 4.390 4.527 0.030 0.000 0.300 124 F C 2.433 178.202 175.800 -0.052 0.000 1.089 124 F CA 1.198 59.255 58.000 0.095 0.000 1.282 124 F CB 0.044 39.097 39.000 0.088 0.000 1.010 124 F HN -0.209 nan 8.300 nan 0.000 0.485 125 R N 0.804 121.387 120.500 0.137 0.000 2.178 125 R HA -0.310 4.048 4.340 0.030 0.000 0.257 125 R C 2.176 178.425 176.300 -0.085 0.000 1.163 125 R CA 2.384 58.515 56.100 0.051 0.000 0.981 125 R CB -0.861 29.465 30.300 0.044 0.000 0.878 125 R HN 0.468 nan 8.270 nan 0.000 0.454 126 K N -0.168 120.080 120.400 -0.253 0.000 2.113 126 K HA -0.214 4.124 4.320 0.030 0.000 0.208 126 K C 1.582 177.993 176.600 -0.314 0.000 1.047 126 K CA 1.993 58.103 56.287 -0.295 0.000 0.928 126 K CB -0.565 31.706 32.500 -0.381 0.000 0.716 126 K HN 0.233 nan 8.250 nan 0.000 0.446 127 Y N 2.583 122.666 120.300 -0.363 0.000 2.421 127 Y HA -0.102 4.466 4.550 0.030 0.000 0.292 127 Y C 2.545 178.364 175.900 -0.136 0.000 1.136 127 Y CA 1.343 59.129 58.100 -0.524 0.000 1.255 127 Y CB -0.882 37.003 38.460 -0.959 0.000 0.991 127 Y HN 0.345 nan 8.280 nan 0.000 0.552 128 T N -1.921 112.698 114.554 0.108 0.000 3.160 128 T HA 0.288 4.655 4.350 0.030 0.000 0.257 128 T C 0.975 175.929 174.700 0.424 0.000 1.147 128 T CA 0.149 62.475 62.100 0.375 0.000 1.064 128 T CB -0.753 68.347 68.868 0.387 0.000 0.949 128 T HN 0.256 nan 8.240 nan 0.000 0.526 129 A N 1.834 124.788 122.820 0.224 0.000 2.565 129 A HA 0.494 4.832 4.320 0.030 0.000 0.237 129 A C 0.023 177.731 177.584 0.208 0.000 1.053 129 A CA -0.331 51.771 52.037 0.108 0.000 0.755 129 A CB -0.617 18.436 19.000 0.089 0.000 0.980 129 A HN 0.769 nan 8.150 nan 0.000 0.506 130 F N -0.603 119.433 119.950 0.144 0.000 2.662 130 F HA 0.831 5.376 4.527 0.030 0.000 0.312 130 F C -0.404 175.460 175.800 0.107 0.000 1.113 130 F CA -0.909 57.152 58.000 0.102 0.000 0.951 130 F CB 1.186 40.232 39.000 0.076 0.000 1.344 130 F HN 0.352 nan 8.300 nan 0.000 0.462 131 T N 2.916 117.708 114.554 0.396 0.000 2.876 131 T HA 0.586 4.954 4.350 0.030 0.000 0.289 131 T C -1.002 173.877 174.700 0.297 0.000 1.014 131 T CA -0.454 61.805 62.100 0.265 0.000 0.986 131 T CB 1.716 70.664 68.868 0.133 0.000 1.021 131 T HN 0.507 nan 8.240 nan 0.000 0.458 132 I N 5.330 126.054 120.570 0.256 0.000 2.347 132 I HA 0.291 4.479 4.170 0.030 0.000 0.283 132 I C -1.843 174.350 176.117 0.126 0.000 1.058 132 I CA -2.890 58.535 61.300 0.208 0.000 1.202 132 I CB 0.680 38.829 38.000 0.249 0.000 1.386 132 I HN 0.343 nan 8.210 nan 0.000 0.475 133 P HA 0.083 nan 4.420 nan 0.000 0.280 133 P C -0.133 177.199 177.300 0.053 0.000 1.278 133 P CA -0.055 63.090 63.100 0.074 0.000 0.787 133 P CB 0.829 32.579 31.700 0.083 0.000 1.163 134 S N -1.855 113.867 115.700 0.037 0.000 2.638 134 S HA 0.395 4.883 4.470 0.030 0.000 0.302 134 S C 1.386 175.999 174.600 0.020 0.000 1.096 134 S CA -0.854 57.360 58.200 0.023 0.000 0.953 134 S CB 0.542 63.751 63.200 0.014 0.000 1.107 134 S HN 0.335 nan 8.310 nan 0.000 0.503 135 I N 1.568 122.145 120.570 0.011 0.000 2.633 135 I HA -0.348 3.840 4.170 0.030 0.000 0.205 135 I C 1.535 177.661 176.117 0.014 0.000 0.922 135 I CA 2.276 63.581 61.300 0.008 0.000 1.249 135 I CB -0.873 37.127 38.000 0.001 0.000 0.958 135 I HN 0.937 nan 8.210 nan 0.000 0.364 136 N N 1.591 120.297 118.700 0.011 0.000 2.623 136 N HA 0.003 4.761 4.740 0.030 0.000 0.263 136 N C 0.306 175.824 175.510 0.012 0.000 1.218 136 N CA 0.150 53.207 53.050 0.012 0.000 0.949 136 N CB -0.790 37.702 38.487 0.008 0.000 1.270 136 N HN 0.445 nan 8.380 nan 0.000 0.507 137 N N 0.156 118.866 118.700 0.016 0.000 2.666 137 N HA -0.361 4.397 4.740 0.030 0.000 0.249 137 N C 0.458 175.973 175.510 0.008 0.000 1.063 137 N CA 0.889 53.948 53.050 0.015 0.000 0.750 137 N CB -0.102 38.395 38.487 0.017 0.000 0.992 137 N HN 0.814 nan 8.380 nan 0.000 0.542 138 E N -1.177 119.027 120.200 0.005 0.000 2.004 138 E HA -0.026 4.342 4.350 0.030 0.000 0.194 138 E C 0.425 177.024 176.600 -0.002 0.000 0.981 138 E CA 0.679 57.079 56.400 0.001 0.000 0.842 138 E CB -0.466 29.234 29.700 0.000 0.000 0.796 138 E HN 0.170 nan 8.360 nan 0.000 0.477 139 T N 3.504 118.056 114.554 -0.003 0.000 2.898 139 T HA 0.174 4.542 4.350 0.030 0.000 0.301 139 T C -2.069 172.627 174.700 -0.007 0.000 1.049 139 T CA -1.168 60.928 62.100 -0.008 0.000 1.095 139 T CB 0.885 69.748 68.868 -0.009 0.000 0.976 139 T HN 0.215 nan 8.240 nan 0.000 0.539 140 P HA 0.192 nan 4.420 nan 0.000 0.273 140 P C 0.313 177.607 177.300 -0.010 0.000 1.250 140 P CA -0.407 62.685 63.100 -0.013 0.000 0.793 140 P CB 0.329 32.013 31.700 -0.026 0.000 1.011 141 G N 0.109 108.908 108.800 -0.002 0.000 2.606 141 G HA2 0.386 4.364 3.960 0.030 0.000 0.252 141 G HA3 0.386 4.364 3.960 0.030 0.000 0.252 141 G C -0.406 174.481 174.900 -0.022 0.000 1.206 141 G CA -0.499 44.608 45.100 0.012 0.000 0.861 141 G HN 0.318 nan 8.290 nan 0.000 0.561 142 I N 0.837 121.402 120.570 -0.007 0.000 2.301 142 I HA 0.268 4.456 4.170 0.030 0.000 0.292 142 I C 0.928 176.957 176.117 -0.146 0.000 1.046 142 I CA 0.004 61.247 61.300 -0.095 0.000 1.282 142 I CB 0.951 38.937 38.000 -0.023 0.000 1.409 142 I HN 0.315 nan 8.210 nan 0.000 0.484 143 R N 5.495 125.815 120.500 -0.301 0.000 2.486 143 R HA 0.671 5.029 4.340 0.030 0.000 0.286 143 R C -1.129 174.802 176.300 -0.615 0.000 0.999 143 R CA -0.538 55.367 56.100 -0.326 0.000 0.993 143 R CB 1.347 31.511 30.300 -0.227 0.000 1.084 143 R HN 0.426 nan 8.270 nan 0.000 0.487 144 Y N -0.430 119.520 120.300 -0.584 0.000 2.889 144 Y HA 0.312 4.880 4.550 0.030 0.000 0.317 144 Y C -0.484 174.964 175.900 -0.753 0.000 1.414 144 Y CA -0.858 56.845 58.100 -0.660 0.000 1.091 144 Y CB 1.899 39.921 38.460 -0.729 0.000 1.358 144 Y HN 0.521 nan 8.280 nan 0.000 0.487 145 Q N -0.957 118.677 119.800 -0.277 0.000 2.647 145 Q HA 0.458 4.816 4.340 0.030 0.000 0.283 145 Q C -2.415 173.594 176.000 0.015 0.000 0.943 145 Q CA -1.074 54.682 55.803 -0.079 0.000 0.813 145 Q CB 1.677 30.398 28.738 -0.028 0.000 1.477 145 Q HN 0.587 nan 8.270 nan 0.000 0.393 146 Y N 1.422 121.808 120.300 0.143 0.000 2.313 146 Y HA 0.339 4.907 4.550 0.030 0.000 0.332 146 Y C 0.672 176.596 175.900 0.040 0.000 1.071 146 Y CA -0.141 58.026 58.100 0.112 0.000 1.169 146 Y CB 1.233 39.743 38.460 0.085 0.000 1.192 146 Y HN 0.689 nan 8.280 nan 0.000 0.487 147 N N 1.622 120.416 118.700 0.158 0.000 2.205 147 N HA 0.082 4.840 4.740 0.030 0.000 0.201 147 N C -0.678 174.890 175.510 0.097 0.000 1.128 147 N CA 0.329 53.439 53.050 0.101 0.000 0.867 147 N CB 1.532 40.063 38.487 0.073 0.000 0.996 147 N HN 0.335 nan 8.380 nan 0.000 0.503 148 V N 0.967 120.960 119.914 0.132 0.000 3.040 148 V HA 0.382 4.520 4.120 0.030 0.000 0.312 148 V C -0.682 175.379 176.094 -0.055 0.000 1.115 148 V CA -1.017 61.320 62.300 0.061 0.000 0.998 148 V CB 2.501 34.384 31.823 0.101 0.000 1.042 148 V HN -0.039 nan 8.190 nan 0.000 0.433 149 L N 6.779 127.928 121.223 -0.124 0.000 2.628 149 L HA 0.190 4.548 4.340 0.030 0.000 0.274 149 L C -2.018 174.585 176.870 -0.445 0.000 1.209 149 L CA -0.649 54.069 54.840 -0.203 0.000 0.930 149 L CB 0.447 42.411 42.059 -0.157 0.000 1.183 149 L HN 0.541 nan 8.230 nan 0.000 0.492 150 P HA 0.131 nan 4.420 nan 0.000 0.286 150 P C -1.117 176.012 177.300 -0.287 0.000 1.261 150 P CA -0.840 61.775 63.100 -0.808 0.000 0.821 150 P CB 1.441 32.457 31.700 -1.140 0.000 1.013 151 Q N 1.121 120.874 119.800 -0.079 0.000 2.313 151 Q HA 0.405 4.763 4.340 0.030 0.000 0.266 151 Q C 1.328 177.454 176.000 0.209 0.000 0.989 151 Q CA 1.793 57.718 55.803 0.203 0.000 0.890 151 Q CB -0.480 28.471 28.738 0.356 0.000 1.200 151 Q HN 0.854 nan 8.270 nan 0.000 0.396 152 G N 2.688 111.593 108.800 0.174 0.000 2.217 152 G HA2 -0.278 3.700 3.960 0.030 0.000 0.246 152 G HA3 -0.278 3.700 3.960 0.030 0.000 0.246 152 G C -0.477 174.547 174.900 0.207 0.000 0.990 152 G CA -0.017 45.209 45.100 0.209 0.000 0.627 152 G HN 0.650 nan 8.290 nan 0.000 0.522 153 W N 2.236 123.431 121.300 -0.176 0.000 2.261 153 W HA 0.642 5.320 4.660 0.030 0.000 0.323 153 W C 1.342 177.755 176.519 -0.177 0.000 1.243 153 W CA -0.280 56.866 57.345 -0.332 0.000 1.210 153 W CB 0.847 29.906 29.460 -0.669 0.000 1.149 153 W HN 0.120 nan 8.180 nan 0.000 0.562 154 K N 2.692 122.592 120.400 -0.833 0.000 2.000 154 K HA -0.205 4.133 4.320 0.030 0.000 0.218 154 K C 1.954 177.873 176.600 -1.135 0.000 1.053 154 K CA 2.416 58.228 56.287 -0.791 0.000 0.946 154 K CB -0.925 31.251 32.500 -0.541 0.000 0.723 154 K HN 0.784 nan 8.250 nan 0.000 0.446 155 G N -0.126 107.385 108.800 -2.148 0.000 2.535 155 G HA2 -0.184 3.794 3.960 0.030 0.000 0.218 155 G HA3 -0.184 3.794 3.960 0.030 0.000 0.218 155 G C 1.330 175.449 174.900 -1.303 0.000 1.122 155 G CA 0.821 44.649 45.100 -2.120 0.000 0.769 155 G HN 0.315 nan 8.290 nan 0.000 0.549 156 S N 1.748 116.948 115.700 -0.835 0.000 2.365 156 S HA -0.121 4.367 4.470 0.030 0.000 0.221 156 S C 0.289 174.576 174.600 -0.522 0.000 1.037 156 S CA 1.776 59.730 58.200 -0.410 0.000 1.060 156 S CB -0.871 62.254 63.200 -0.125 0.000 0.974 156 S HN 0.343 nan 8.310 nan 0.000 0.427 157 P HA -0.086 nan 4.420 nan 0.000 0.211 157 P C 1.603 178.748 177.300 -0.258 0.000 1.179 157 P CA 1.643 64.611 63.100 -0.222 0.000 0.910 157 P CB -0.266 31.358 31.700 -0.128 0.000 0.785 158 A N -0.440 122.147 122.820 -0.388 0.000 1.881 158 A HA -0.277 4.061 4.320 0.030 0.000 0.219 158 A C 2.287 179.671 177.584 -0.333 0.000 1.215 158 A CA 2.459 54.267 52.037 -0.382 0.000 0.648 158 A CB -1.918 16.697 19.000 -0.641 0.000 0.832 158 A HN 0.133 nan 8.150 nan 0.000 0.455 159 I N -2.274 118.037 120.570 -0.432 0.000 2.179 159 I HA -0.235 3.953 4.170 0.030 0.000 0.242 159 I C 2.396 178.377 176.117 -0.227 0.000 1.088 159 I CA 1.827 62.958 61.300 -0.282 0.000 1.357 159 I CB -0.444 37.407 38.000 -0.248 0.000 1.051 159 I HN 0.472 nan 8.210 nan 0.000 0.409 160 F N 1.501 121.212 119.950 -0.398 0.000 2.095 160 F HA -0.302 4.243 4.527 0.030 0.000 0.298 160 F C 2.714 178.362 175.800 -0.253 0.000 1.104 160 F CA 1.767 59.544 58.000 -0.373 0.000 1.232 160 F CB -0.277 38.355 39.000 -0.613 0.000 0.987 160 F HN 0.047 nan 8.300 nan 0.000 0.475 161 Q N 0.833 120.532 119.800 -0.169 0.000 1.948 161 Q HA -0.234 4.124 4.340 0.030 0.000 0.205 161 Q C 2.614 178.458 176.000 -0.258 0.000 0.992 161 Q CA 2.692 58.382 55.803 -0.189 0.000 0.849 161 Q CB -0.870 27.810 28.738 -0.096 0.000 0.918 161 Q HN 0.578 nan 8.270 nan 0.000 0.421 162 S N 0.057 115.641 115.700 -0.192 0.000 2.372 162 S HA -0.190 4.298 4.470 0.030 0.000 0.227 162 S C 2.261 176.724 174.600 -0.229 0.000 1.044 162 S CA 1.843 59.944 58.200 -0.164 0.000 1.050 162 S CB -0.714 62.421 63.200 -0.107 0.000 0.901 162 S HN 0.314 nan 8.310 nan 0.000 0.447 163 S N 2.063 117.592 115.700 -0.286 0.000 2.369 163 S HA -0.210 4.278 4.470 0.030 0.000 0.225 163 S C 1.859 176.206 174.600 -0.422 0.000 1.043 163 S CA 1.899 59.899 58.200 -0.333 0.000 1.074 163 S CB -0.700 62.280 63.200 -0.367 0.000 0.962 163 S HN 0.534 nan 8.310 nan 0.000 0.433 164 M N 2.068 121.332 119.600 -0.560 0.000 2.110 164 M HA -0.172 4.326 4.480 0.030 0.000 0.257 164 M C 2.023 178.118 176.300 -0.342 0.000 1.071 164 M CA 2.127 57.106 55.300 -0.534 0.000 1.096 164 M CB -1.753 30.473 32.600 -0.624 0.000 1.300 164 M HN 0.346 nan 8.290 nan 0.000 0.411 165 T N 0.612 115.013 114.554 -0.256 0.000 2.721 165 T HA -0.234 4.134 4.350 0.030 0.000 0.268 165 T C 1.846 176.456 174.700 -0.149 0.000 1.038 165 T CA 1.872 63.878 62.100 -0.157 0.000 1.145 165 T CB -0.356 68.448 68.868 -0.108 0.000 0.858 165 T HN 0.458 nan 8.240 nan 0.000 0.459 166 K N 0.643 120.923 120.400 -0.200 0.000 1.967 166 K HA 0.053 4.391 4.320 0.030 0.000 0.212 166 K C 2.304 178.757 176.600 -0.245 0.000 1.044 166 K CA 1.324 57.495 56.287 -0.192 0.000 0.942 166 K CB -0.477 31.889 32.500 -0.222 0.000 0.726 166 K HN 0.288 nan 8.250 nan 0.000 0.440 167 I N 1.382 121.680 120.570 -0.455 0.000 2.367 167 I HA -0.308 3.880 4.170 0.030 0.000 0.256 167 I C 1.943 177.931 176.117 -0.215 0.000 1.132 167 I CA 0.992 61.894 61.300 -0.663 0.000 1.397 167 I CB -0.287 37.139 38.000 -0.956 0.000 1.074 167 I HN 0.138 nan 8.210 nan 0.000 0.435 168 L N 0.022 121.168 121.223 -0.129 0.000 2.375 168 L HA -0.032 4.326 4.340 0.030 0.000 0.215 168 L C 2.362 179.293 176.870 0.102 0.000 1.108 168 L CA 1.226 56.083 54.840 0.029 0.000 0.830 168 L CB -0.868 41.172 42.059 -0.031 0.000 0.959 168 L HN 0.228 nan 8.230 nan 0.000 0.457 169 E N 1.046 121.272 120.200 0.044 0.000 2.035 169 E HA -0.248 4.120 4.350 0.030 0.000 0.204 169 E C -0.620 176.030 176.600 0.084 0.000 1.025 169 E CA 2.258 58.691 56.400 0.055 0.000 0.835 169 E CB -0.902 28.814 29.700 0.026 0.000 0.764 169 E HN 0.274 nan 8.360 nan 0.000 0.457 170 P HA -0.209 nan 4.420 nan 0.000 0.216 170 P C 1.654 178.972 177.300 0.030 0.000 1.157 170 P CA 1.469 64.616 63.100 0.078 0.000 0.880 170 P CB -0.473 31.309 31.700 0.137 0.000 0.791 171 F N 1.355 121.230 119.950 -0.125 0.000 2.102 171 F HA -0.129 4.415 4.527 0.030 0.000 0.298 171 F C 2.570 178.331 175.800 -0.065 0.000 1.105 171 F CA 1.406 59.303 58.000 -0.171 0.000 1.239 171 F CB -0.367 38.521 39.000 -0.187 0.000 0.991 171 F HN -0.295 nan 8.300 nan 0.000 0.474 172 R N 0.651 121.282 120.500 0.217 0.000 2.094 172 R HA -0.209 4.149 4.340 0.030 0.000 0.239 172 R C 2.185 178.481 176.300 -0.007 0.000 1.137 172 R CA 1.957 58.132 56.100 0.125 0.000 0.943 172 R CB -0.832 29.535 30.300 0.111 0.000 0.850 172 R HN 0.345 nan 8.270 nan 0.000 0.433 173 K N 0.823 121.213 120.400 -0.016 0.000 2.057 173 K HA -0.150 4.188 4.320 0.030 0.000 0.207 173 K C 2.254 178.796 176.600 -0.096 0.000 1.049 173 K CA 1.241 57.504 56.287 -0.040 0.000 0.931 173 K CB -0.060 32.430 32.500 -0.018 0.000 0.714 173 K HN 0.285 nan 8.250 nan 0.000 0.440 174 Q N 0.190 119.892 119.800 -0.164 0.000 2.224 174 Q HA -0.051 4.307 4.340 0.030 0.000 0.203 174 Q C 0.094 175.935 176.000 -0.265 0.000 0.970 174 Q CA 0.755 56.428 55.803 -0.217 0.000 0.865 174 Q CB 0.195 28.756 28.738 -0.294 0.000 0.922 174 Q HN 0.263 nan 8.270 nan 0.000 0.445 175 N N 0.264 118.769 118.700 -0.323 0.000 2.757 175 N HA 0.124 4.882 4.740 0.030 0.000 0.296 175 N C -2.217 173.223 175.510 -0.116 0.000 1.874 175 N CA -0.873 52.014 53.050 -0.271 0.000 0.885 175 N CB 1.229 39.422 38.487 -0.491 0.000 1.242 175 N HN 0.112 nan 8.380 nan 0.000 0.488 176 P HA -0.165 nan 4.420 nan 0.000 0.216 176 P C 0.578 177.879 177.300 0.001 0.000 1.150 176 P CA 1.451 64.538 63.100 -0.022 0.000 0.843 176 P CB 0.192 31.879 31.700 -0.021 0.000 0.787 177 D N -0.889 119.508 120.400 -0.004 0.000 2.371 177 D HA -0.012 4.646 4.640 0.030 0.000 0.234 177 D C 0.868 177.196 176.300 0.046 0.000 1.049 177 D CA 0.113 54.124 54.000 0.018 0.000 0.907 177 D CB -0.783 40.025 40.800 0.014 0.000 0.891 177 D HN 0.257 nan 8.370 nan 0.000 0.531 178 I N 0.103 120.707 120.570 0.056 0.000 2.525 178 I HA 0.282 4.469 4.170 0.030 0.000 0.301 178 I C -0.543 175.640 176.117 0.110 0.000 0.992 178 I CA -1.224 60.140 61.300 0.107 0.000 1.162 178 I CB 2.446 40.540 38.000 0.157 0.000 1.332 178 I HN -0.286 nan 8.210 nan 0.000 0.458 179 V N 6.804 126.789 119.914 0.119 0.000 2.376 179 V HA 0.442 4.580 4.120 0.030 0.000 0.287 179 V C -0.161 176.005 176.094 0.120 0.000 1.015 179 V CA -0.366 61.995 62.300 0.102 0.000 0.834 179 V CB 1.562 33.425 31.823 0.066 0.000 1.001 179 V HN 0.429 nan 8.190 nan 0.000 0.428 180 I N 4.904 125.549 120.570 0.126 0.000 2.460 180 I HA 0.500 4.687 4.170 0.030 0.000 0.298 180 I C -0.984 175.242 176.117 0.182 0.000 0.989 180 I CA -0.809 60.569 61.300 0.131 0.000 1.173 180 I CB 1.775 39.829 38.000 0.091 0.000 1.338 180 I HN 0.648 nan 8.210 nan 0.000 0.456 181 Y N 5.334 125.665 120.300 0.052 0.000 2.329 181 Y HA 0.334 4.902 4.550 0.030 0.000 0.328 181 Y C -0.612 175.355 175.900 0.113 0.000 0.992 181 Y CA -0.771 57.345 58.100 0.027 0.000 1.151 181 Y CB 1.181 39.582 38.460 -0.098 0.000 1.150 181 Y HN 0.476 nan 8.280 nan 0.000 0.450 182 Q N 6.062 125.607 119.800 -0.425 0.000 2.256 182 Q HA 0.207 4.564 4.340 0.030 0.000 0.254 182 Q C -2.087 173.535 176.000 -0.630 0.000 0.916 182 Q CA -0.376 55.224 55.803 -0.339 0.000 0.932 182 Q CB 1.426 30.063 28.738 -0.170 0.000 1.207 182 Q HN 0.874 nan 8.270 nan 0.000 0.426 183 Y N 5.612 125.666 120.300 -0.410 0.000 2.313 183 Y HA 0.253 4.822 4.550 0.030 0.000 0.320 183 Y C -0.024 175.902 175.900 0.043 0.000 1.171 183 Y CA -0.379 57.579 58.100 -0.238 0.000 1.093 183 Y CB 0.655 39.009 38.460 -0.176 0.000 1.224 183 Y HN 0.889 nan 8.280 nan 0.000 0.421 184 M N 2.379 121.589 119.600 -0.650 0.000 7.319 184 M HA -0.340 4.158 4.480 0.030 0.000 0.299 184 M C 0.475 176.723 176.300 -0.087 0.000 0.480 184 M CA 2.737 57.778 55.300 -0.432 0.000 1.311 184 M CB -0.913 31.370 32.600 -0.529 0.000 0.421 184 M HN 0.828 nan 8.290 nan 0.000 0.612 185 D N -0.573 119.782 120.400 -0.075 0.000 2.398 185 D HA 0.230 4.888 4.640 0.030 0.000 0.210 185 D C -0.597 175.746 176.300 0.072 0.000 1.094 185 D CA 0.157 54.138 54.000 -0.031 0.000 0.839 185 D CB -0.330 40.368 40.800 -0.170 0.000 0.963 185 D HN 0.434 nan 8.370 nan 0.000 0.506 186 D N 0.731 121.214 120.400 0.139 0.000 2.177 186 D HA 0.355 5.013 4.640 0.030 0.000 0.247 186 D C -0.766 175.633 176.300 0.165 0.000 1.063 186 D CA -0.515 53.583 54.000 0.163 0.000 0.867 186 D CB 2.035 43.046 40.800 0.352 0.000 1.168 186 D HN -0.011 nan 8.370 nan 0.000 0.445 187 L N 3.543 124.772 121.223 0.010 0.000 2.294 187 L HA 0.297 4.655 4.340 0.030 0.000 0.283 187 L C -1.440 175.376 176.870 -0.091 0.000 1.015 187 L CA -0.624 54.224 54.840 0.013 0.000 0.831 187 L CB 0.429 42.472 42.059 -0.026 0.000 1.217 187 L HN 0.248 nan 8.230 nan 0.000 0.420 188 Y N 4.234 124.498 120.300 -0.061 0.000 2.367 188 Y HA 0.564 5.132 4.550 0.030 0.000 0.342 188 Y C 0.026 175.910 175.900 -0.027 0.000 0.979 188 Y CA -0.717 57.328 58.100 -0.092 0.000 1.161 188 Y CB 1.297 39.693 38.460 -0.107 0.000 1.155 188 Y HN 0.275 nan 8.280 nan 0.000 0.503 189 V N 2.008 121.960 119.914 0.062 0.000 2.604 189 V HA 1.001 5.138 4.120 0.030 0.000 0.305 189 V C 0.171 176.376 176.094 0.184 0.000 1.043 189 V CA -0.848 61.519 62.300 0.112 0.000 0.888 189 V CB 1.503 33.364 31.823 0.064 0.000 0.995 189 V HN 0.867 nan 8.190 nan 0.000 0.429 190 G N 1.658 110.575 108.800 0.196 0.000 2.694 190 G HA2 0.882 4.860 3.960 0.030 0.000 0.290 190 G HA3 0.882 4.860 3.960 0.030 0.000 0.290 190 G C -0.873 174.148 174.900 0.201 0.000 1.386 190 G CA -0.037 45.182 45.100 0.197 0.000 0.872 190 G HN 1.426 nan 8.290 nan 0.000 0.475 191 S N -1.320 114.462 115.700 0.138 0.000 2.636 191 S HA 0.505 4.993 4.470 0.030 0.000 0.266 191 S C -1.497 173.137 174.600 0.056 0.000 1.147 191 S CA -0.647 57.633 58.200 0.134 0.000 0.815 191 S CB 1.939 65.299 63.200 0.268 0.000 1.119 191 S HN 0.345 nan 8.310 nan 0.000 0.470 192 D N 0.704 121.140 120.400 0.059 0.000 2.538 192 D HA 0.361 5.019 4.640 0.030 0.000 0.231 192 D C -0.013 176.311 176.300 0.041 0.000 1.229 192 D CA -0.008 54.013 54.000 0.034 0.000 0.828 192 D CB 0.246 41.063 40.800 0.028 0.000 1.035 192 D HN 0.418 nan 8.370 nan 0.000 0.495 193 L N 1.133 122.398 121.223 0.071 0.000 2.456 193 L HA 0.204 4.562 4.340 0.030 0.000 0.257 193 L C 1.009 177.918 176.870 0.065 0.000 1.162 193 L CA -0.725 54.162 54.840 0.078 0.000 0.808 193 L CB 0.556 42.688 42.059 0.122 0.000 1.136 193 L HN -0.002 nan 8.230 nan 0.000 0.466 194 E N 1.083 121.317 120.200 0.057 0.000 2.383 194 E HA 0.069 4.437 4.350 0.030 0.000 0.264 194 E C 1.077 177.722 176.600 0.075 0.000 1.050 194 E CA -0.366 56.062 56.400 0.047 0.000 0.896 194 E CB 0.721 30.443 29.700 0.037 0.000 0.982 194 E HN 0.556 nan 8.360 nan 0.000 0.424 195 I N 0.929 121.535 120.570 0.060 0.000 2.093 195 I HA -0.313 3.875 4.170 0.030 0.000 0.239 195 I C 1.993 178.187 176.117 0.129 0.000 1.026 195 I CA 2.167 63.522 61.300 0.092 0.000 1.295 195 I CB -1.383 36.651 38.000 0.057 0.000 1.007 195 I HN 0.679 nan 8.210 nan 0.000 0.401 196 G N 0.174 109.025 108.800 0.084 0.000 2.505 196 G HA2 -0.300 3.678 3.960 0.030 0.000 0.220 196 G HA3 -0.300 3.678 3.960 0.030 0.000 0.220 196 G C 1.545 176.493 174.900 0.079 0.000 1.145 196 G CA 1.315 46.458 45.100 0.072 0.000 0.761 196 G HN 0.712 nan 8.290 nan 0.000 0.571 197 Q N -0.817 119.034 119.800 0.085 0.000 1.993 197 Q HA -0.108 4.250 4.340 0.030 0.000 0.202 197 Q C 2.269 178.331 176.000 0.104 0.000 0.984 197 Q CA 1.459 57.310 55.803 0.078 0.000 0.837 197 Q CB -0.394 28.388 28.738 0.073 0.000 0.902 197 Q HN 0.714 nan 8.270 nan 0.000 0.423 198 H N 1.071 120.169 119.070 0.047 0.000 2.267 198 H HA -0.202 4.372 4.556 0.030 0.000 0.291 198 H C 2.190 177.558 175.328 0.067 0.000 1.094 198 H CA 2.402 58.486 56.048 0.060 0.000 1.227 198 H CB -0.015 29.782 29.762 0.057 0.000 1.351 198 H HN 0.051 nan 8.280 nan 0.000 0.483 199 R N -0.377 120.192 120.500 0.116 0.000 2.122 199 R HA -0.196 4.162 4.340 0.030 0.000 0.236 199 R C 2.153 178.455 176.300 0.003 0.000 1.129 199 R CA 2.558 58.689 56.100 0.052 0.000 0.925 199 R CB -0.952 29.399 30.300 0.086 0.000 0.850 199 R HN 0.482 nan 8.270 nan 0.000 0.431 200 T N 1.796 116.368 114.554 0.029 0.000 2.653 200 T HA -0.168 4.200 4.350 0.030 0.000 0.268 200 T C 1.822 176.543 174.700 0.035 0.000 1.035 200 T CA 1.733 63.853 62.100 0.032 0.000 1.154 200 T CB -0.153 68.737 68.868 0.037 0.000 0.862 200 T HN 0.225 nan 8.240 nan 0.000 0.441 201 K N 0.636 121.051 120.400 0.024 0.000 2.032 201 K HA 0.000 4.338 4.320 0.030 0.000 0.209 201 K C 2.223 178.882 176.600 0.098 0.000 1.048 201 K CA 1.077 57.411 56.287 0.079 0.000 0.927 201 K CB -0.881 31.649 32.500 0.049 0.000 0.712 201 K HN 0.296 nan 8.250 nan 0.000 0.441 202 I N 1.472 122.004 120.570 -0.062 0.000 2.194 202 I HA -0.272 3.916 4.170 0.030 0.000 0.246 202 I C 2.410 178.515 176.117 -0.019 0.000 1.093 202 I CA 1.399 62.648 61.300 -0.085 0.000 1.355 202 I CB -0.437 37.476 38.000 -0.144 0.000 1.046 202 I HN 0.213 nan 8.210 nan 0.000 0.413 203 E N 0.696 120.903 120.200 0.011 0.000 2.077 203 E HA -0.267 4.101 4.350 0.030 0.000 0.193 203 E C 2.135 178.777 176.600 0.071 0.000 0.989 203 E CA 1.709 58.130 56.400 0.035 0.000 0.800 203 E CB -0.277 29.446 29.700 0.039 0.000 0.746 203 E HN 0.529 nan 8.360 nan 0.000 0.452 204 E N 0.030 120.301 120.200 0.118 0.000 2.038 204 E HA -0.215 4.153 4.350 0.030 0.000 0.195 204 E C 2.198 178.942 176.600 0.240 0.000 1.000 204 E CA 1.390 57.910 56.400 0.199 0.000 0.803 204 E CB -0.352 29.504 29.700 0.260 0.000 0.750 204 E HN 0.384 nan 8.360 nan 0.000 0.448 205 L N 0.874 122.185 121.223 0.146 0.000 1.970 205 L HA -0.246 4.111 4.340 0.030 0.000 0.212 205 L C 2.880 179.680 176.870 -0.116 0.000 1.071 205 L CA 2.093 56.720 54.840 -0.354 0.000 0.751 205 L CB -0.540 41.096 42.059 -0.705 0.000 0.889 205 L HN 0.241 nan 8.230 nan 0.000 0.432 206 R N -0.333 120.127 120.500 -0.067 0.000 2.134 206 R HA -0.288 4.070 4.340 0.030 0.000 0.248 206 R C 2.242 178.561 176.300 0.032 0.000 1.143 206 R CA 2.468 58.556 56.100 -0.020 0.000 0.957 206 R CB -0.282 30.018 30.300 -0.000 0.000 0.867 206 R HN 0.549 nan 8.270 nan 0.000 0.441 207 Q N -1.438 118.404 119.800 0.069 0.000 2.119 207 Q HA -0.213 4.145 4.340 0.030 0.000 0.201 207 Q C 2.008 178.098 176.000 0.151 0.000 0.972 207 Q CA 1.582 57.442 55.803 0.096 0.000 0.847 207 Q CB -0.167 28.630 28.738 0.098 0.000 0.903 207 Q HN 0.525 nan 8.270 nan 0.000 0.433 208 H N 1.068 120.188 119.070 0.083 0.000 2.290 208 H HA -0.139 4.435 4.556 0.030 0.000 0.298 208 H C 1.811 177.298 175.328 0.266 0.000 1.087 208 H CA 1.860 58.006 56.048 0.162 0.000 1.291 208 H CB -0.371 29.474 29.762 0.138 0.000 1.369 208 H HN 0.120 nan 8.280 nan 0.000 0.492 209 L N -0.628 120.596 121.223 0.002 0.000 1.989 209 L HA -0.178 4.180 4.340 0.030 0.000 0.211 209 L C 2.581 179.539 176.870 0.146 0.000 1.071 209 L CA 1.116 55.954 54.840 -0.004 0.000 0.749 209 L CB -0.696 41.339 42.059 -0.040 0.000 0.890 209 L HN 0.281 nan 8.230 nan 0.000 0.431 210 L N 0.159 121.435 121.223 0.089 0.000 2.137 210 L HA -0.250 4.108 4.340 0.030 0.000 0.213 210 L C 2.673 179.576 176.870 0.054 0.000 1.085 210 L CA 1.730 56.614 54.840 0.074 0.000 0.760 210 L CB -0.701 41.390 42.059 0.053 0.000 0.893 210 L HN 0.139 nan 8.230 nan 0.000 0.434 211 R N -1.948 118.569 120.500 0.027 0.000 2.193 211 R HA -0.176 4.182 4.340 0.030 0.000 0.229 211 R C 0.513 176.636 176.300 -0.294 0.000 1.110 211 R CA 1.241 57.247 56.100 -0.156 0.000 0.988 211 R CB -0.254 29.897 30.300 -0.248 0.000 0.871 211 R HN 0.434 nan 8.270 nan 0.000 0.458 212 W N 0.150 121.396 121.300 -0.090 0.000 2.987 212 W HA 0.308 4.986 4.660 0.030 0.000 0.441 212 W C 1.073 177.572 176.519 -0.033 0.000 0.853 212 W CA 0.136 57.437 57.345 -0.073 0.000 2.222 212 W CB 0.035 29.422 29.460 -0.121 0.000 1.139 212 W HN 0.132 nan 8.180 nan 0.000 0.819 213 G N 0.763 109.634 108.800 0.118 0.000 2.200 213 G HA2 -0.353 3.625 3.960 0.030 0.000 0.267 213 G HA3 -0.353 3.625 3.960 0.030 0.000 0.267 213 G C 0.248 175.221 174.900 0.122 0.000 0.993 213 G CA 0.023 45.183 45.100 0.099 0.000 0.701 213 G HN 0.353 nan 8.290 nan 0.000 0.524 214 L N 1.961 123.271 121.223 0.146 0.000 2.375 214 L HA 0.283 4.641 4.340 0.030 0.000 0.276 214 L C 1.243 178.167 176.870 0.091 0.000 1.162 214 L CA 0.047 54.962 54.840 0.125 0.000 0.991 214 L CB 0.621 42.742 42.059 0.103 0.000 1.315 214 L HN 0.250 nan 8.230 nan 0.000 0.431 215 T N 1.386 115.991 114.554 0.085 0.000 2.834 215 T HA 0.192 4.560 4.350 0.030 0.000 0.298 215 T C 0.039 174.772 174.700 0.054 0.000 0.966 215 T CA -0.013 62.123 62.100 0.059 0.000 1.141 215 T CB 0.726 69.624 68.868 0.049 0.000 0.905 215 T HN 0.569 nan 8.240 nan 0.000 0.535 216 T N 5.276 119.853 114.554 0.038 0.000 2.906 216 T HA 0.703 5.071 4.350 0.030 0.000 0.295 216 T C -2.806 171.908 174.700 0.024 0.000 1.075 216 T CA -1.782 60.337 62.100 0.031 0.000 1.005 216 T CB 1.613 70.494 68.868 0.022 0.000 1.136 216 T HN 0.602 nan 8.240 nan 0.000 0.498 217 P HA 0.257 nan 4.420 nan 0.000 0.271 217 P C -0.777 176.557 177.300 0.057 0.000 1.218 217 P CA -0.226 62.898 63.100 0.040 0.000 0.780 217 P CB 0.483 32.218 31.700 0.058 0.000 0.901 218 D N 1.757 122.205 120.400 0.080 0.000 2.398 218 D HA 0.054 4.712 4.640 0.030 0.000 0.247 218 D C 1.005 177.358 176.300 0.088 0.000 1.227 218 D CA -0.533 53.515 54.000 0.080 0.000 0.980 218 D CB 0.418 41.270 40.800 0.086 0.000 1.106 218 D HN 0.051 nan 8.370 nan 0.000 0.493 219 K N -0.334 120.105 120.400 0.064 0.000 2.281 219 K HA -0.129 4.209 4.320 0.030 0.000 0.203 219 K C 1.299 177.919 176.600 0.033 0.000 1.046 219 K CA 1.340 57.657 56.287 0.050 0.000 0.938 219 K CB -0.119 32.406 32.500 0.043 0.000 0.737 219 K HN 0.392 nan 8.250 nan 0.000 0.458 220 K N -1.029 119.395 120.400 0.040 0.000 2.426 220 K HA 0.023 4.361 4.320 0.030 0.000 0.193 220 K C 0.063 176.502 176.600 -0.268 0.000 1.028 220 K CA 0.383 56.629 56.287 -0.067 0.000 1.047 220 K CB 0.271 32.754 32.500 -0.028 0.000 0.821 220 K HN 0.235 nan 8.250 nan 0.000 0.513 221 H N 0.698 119.780 119.070 0.019 0.000 2.779 221 H HA 0.205 4.779 4.556 0.030 0.000 0.230 221 H C -0.400 174.942 175.328 0.024 0.000 1.365 221 H CA -0.130 55.929 56.048 0.018 0.000 1.086 221 H CB 0.509 30.279 29.762 0.013 0.000 2.038 221 H HN 0.180 nan 8.280 nan 0.000 0.558 222 Q N 0.336 120.183 119.800 0.080 0.000 2.427 222 Q HA 0.493 4.851 4.340 0.030 0.000 0.232 222 Q C -0.111 175.942 176.000 0.087 0.000 1.018 222 Q CA -1.025 54.827 55.803 0.081 0.000 0.965 222 Q CB 2.170 30.952 28.738 0.074 0.000 1.232 222 Q HN 0.075 nan 8.270 nan 0.000 0.510 223 K N 0.870 121.352 120.400 0.136 0.000 2.166 223 K HA 0.446 4.784 4.320 0.030 0.000 0.245 223 K C -0.667 176.066 176.600 0.222 0.000 0.967 223 K CA -0.622 55.782 56.287 0.194 0.000 0.863 223 K CB 1.333 34.023 32.500 0.316 0.000 1.107 223 K HN 0.447 nan 8.250 nan 0.000 0.436 224 E N 1.396 121.589 120.200 -0.012 0.000 2.293 224 E HA 0.333 4.700 4.350 0.030 0.000 0.270 224 E C -2.610 173.528 176.600 -0.770 0.000 0.879 224 E CA -2.226 54.038 56.400 -0.226 0.000 0.756 224 E CB 1.791 31.420 29.700 -0.118 0.000 1.208 224 E HN 0.254 nan 8.360 nan 0.000 0.428 225 P HA -0.018 nan 4.420 nan 0.000 0.264 225 P C -2.152 174.807 177.300 -0.569 0.000 1.179 225 P CA -0.386 62.212 63.100 -0.838 0.000 0.763 225 P CB -0.180 31.339 31.700 -0.301 0.000 0.806 226 P HA 0.181 nan 4.420 nan 0.000 0.272 226 P C -1.091 175.983 177.300 -0.378 0.000 1.240 226 P CA 0.214 63.108 63.100 -0.344 0.000 0.791 226 P CB 0.517 32.158 31.700 -0.098 0.000 0.978 227 F N -0.249 119.845 119.950 0.241 0.000 2.507 227 F HA 0.359 4.903 4.527 0.029 0.000 0.325 227 F C 0.494 176.480 175.800 0.310 0.000 1.116 227 F CA -0.879 57.280 58.000 0.265 0.000 0.930 227 F CB 1.619 40.811 39.000 0.320 0.000 1.146 227 F HN 0.090 nan 8.300 nan 0.000 0.447 228 L N 4.486 125.988 121.223 0.464 0.000 2.342 228 L HA 0.149 4.507 4.340 0.030 0.000 0.285 228 L C -0.857 176.294 176.870 0.468 0.000 1.095 228 L CA -0.098 54.971 54.840 0.381 0.000 0.843 228 L CB 0.316 42.530 42.059 0.258 0.000 1.201 228 L HN 0.714 nan 8.230 nan 0.000 0.445 229 W N 8.045 129.450 121.300 0.175 0.000 2.309 229 W HA 0.248 4.925 4.660 0.029 0.000 0.332 229 W C -0.374 176.180 176.519 0.058 0.000 0.962 229 W CA -1.380 55.995 57.345 0.050 0.000 1.497 229 W CB 0.902 30.331 29.460 -0.051 0.000 1.308 229 W HN 0.530 nan 8.180 nan 0.000 0.384 230 M N 5.717 125.256 119.600 -0.101 0.000 3.892 230 M HA -0.282 4.216 4.480 0.030 0.000 0.170 230 M C 1.084 177.385 176.300 0.002 0.000 1.514 230 M CA 2.208 57.405 55.300 -0.171 0.000 1.052 230 M CB -1.200 31.154 32.600 -0.410 0.000 1.345 230 M HN 0.770 nan 8.290 nan 0.000 0.318 231 G N 0.118 108.948 108.800 0.049 0.000 3.211 231 G HA2 -0.246 3.732 3.960 0.030 0.000 0.206 231 G HA3 -0.246 3.732 3.960 0.030 0.000 0.206 231 G C -0.400 174.580 174.900 0.134 0.000 1.418 231 G CA -0.221 44.932 45.100 0.088 0.000 0.958 231 G HN 0.602 nan 8.290 nan 0.000 0.567 232 Y N 1.615 121.994 120.300 0.131 0.000 2.432 232 Y HA 0.725 5.292 4.550 0.029 0.000 0.322 232 Y C 0.623 176.679 175.900 0.259 0.000 1.246 232 Y CA -0.776 57.438 58.100 0.191 0.000 1.268 232 Y CB 1.053 39.576 38.460 0.105 0.000 1.276 232 Y HN 0.308 nan 8.280 nan 0.000 0.499 233 E N 1.443 121.922 120.200 0.464 0.000 2.145 233 E HA 0.490 4.858 4.350 0.030 0.000 0.270 233 E C -1.906 175.002 176.600 0.513 0.000 0.906 233 E CA -0.700 55.953 56.400 0.422 0.000 0.761 233 E CB 0.696 30.601 29.700 0.342 0.000 1.116 233 E HN 0.419 nan 8.360 nan 0.000 0.408 234 L N 4.614 126.177 121.223 0.567 0.000 2.296 234 L HA 0.401 4.758 4.340 0.030 0.000 0.286 234 L C -0.482 176.833 176.870 0.742 0.000 1.023 234 L CA -0.329 54.892 54.840 0.634 0.000 0.812 234 L CB 1.372 43.746 42.059 0.524 0.000 1.223 234 L HN 0.543 nan 8.230 nan 0.000 0.421 235 H N 3.061 122.358 119.070 0.379 0.000 2.538 235 H HA 0.238 4.812 4.556 0.031 0.000 0.353 235 H C -1.830 173.730 175.328 0.387 0.000 1.109 235 H CA -2.007 54.205 56.048 0.273 0.000 1.192 235 H CB 1.860 31.717 29.762 0.159 0.000 1.555 235 H HN 0.381 nan 8.280 nan 0.000 0.518 236 P HA -0.273 nan 4.420 nan 0.000 0.219 236 P C 0.959 178.494 177.300 0.390 0.000 1.149 236 P CA 1.767 65.050 63.100 0.304 0.000 0.835 236 P CB 0.261 32.064 31.700 0.171 0.000 0.778 237 D N -2.571 118.066 120.400 0.395 0.000 2.454 237 D HA 0.044 4.702 4.640 0.030 0.000 0.219 237 D C 0.423 176.813 176.300 0.150 0.000 1.081 237 D CA 0.533 54.721 54.000 0.313 0.000 0.867 237 D CB 0.277 41.164 40.800 0.145 0.000 1.054 237 D HN 0.170 nan 8.370 nan 0.000 0.500 238 K N -0.410 120.000 120.400 0.018 0.000 2.578 238 K HA 0.501 4.839 4.320 0.030 0.000 0.287 238 K C -1.095 175.296 176.600 -0.349 0.000 1.010 238 K CA -0.923 55.060 56.287 -0.506 0.000 0.889 238 K CB 0.918 33.166 32.500 -0.420 0.000 1.514 238 K HN 0.140 nan 8.250 nan 0.000 0.424 239 W N -0.055 120.990 121.300 -0.424 0.000 2.820 239 W HA 0.812 5.489 4.660 0.028 0.000 0.350 239 W C -1.211 175.273 176.519 -0.059 0.000 1.116 239 W CA -0.927 56.346 57.345 -0.120 0.000 1.146 239 W CB 1.291 30.795 29.460 0.073 0.000 1.433 239 W HN 0.839 nan 8.180 nan 0.000 0.561 240 T N -1.578 113.234 114.554 0.431 0.000 2.864 240 T HA 0.578 4.946 4.350 0.030 0.000 0.299 240 T C -1.408 173.506 174.700 0.357 0.000 1.166 240 T CA -0.749 61.502 62.100 0.252 0.000 1.007 240 T CB 1.892 70.792 68.868 0.054 0.000 1.219 240 T HN 0.370 nan 8.240 nan 0.000 0.506 241 V N 3.345 123.351 119.914 0.154 0.000 2.334 241 V HA 0.291 4.429 4.120 0.030 0.000 0.281 241 V C 1.088 177.226 176.094 0.074 0.000 1.016 241 V CA -0.532 61.813 62.300 0.075 0.000 0.832 241 V CB 0.723 32.550 31.823 0.007 0.000 0.999 241 V HN 0.973 nan 8.190 nan 0.000 0.439 242 Q N 3.251 123.101 119.800 0.083 0.000 2.741 242 Q HA -0.263 4.095 4.340 0.030 0.000 0.469 242 Q C -1.139 174.902 176.000 0.070 0.000 0.526 242 Q CA 2.166 58.014 55.803 0.074 0.000 1.025 242 Q CB -2.360 26.408 28.738 0.050 0.000 1.575 242 Q HN 0.698 nan 8.270 nan 0.000 1.119 243 P HA 0.229 nan 4.420 nan 0.000 0.274 243 P C -0.188 177.150 177.300 0.064 0.000 1.260 243 P CA -0.250 62.919 63.100 0.114 0.000 0.793 243 P CB 0.296 32.053 31.700 0.095 0.000 1.048 244 I N 0.067 120.670 120.570 0.055 0.000 2.440 244 I HA 0.230 4.418 4.170 0.030 0.000 0.294 244 I C -0.964 175.142 176.117 -0.019 0.000 0.995 244 I CA -0.788 60.514 61.300 0.004 0.000 1.306 244 I CB 0.932 38.939 38.000 0.012 0.000 1.407 244 I HN -0.104 nan 8.210 nan 0.000 0.501 245 V N 8.113 128.017 119.914 -0.018 0.000 2.370 245 V HA 0.329 4.467 4.120 0.030 0.000 0.283 245 V C 0.018 176.113 176.094 0.001 0.000 1.023 245 V CA -0.603 61.691 62.300 -0.011 0.000 0.857 245 V CB 1.174 32.992 31.823 -0.008 0.000 0.985 245 V HN 0.518 nan 8.190 nan 0.000 0.443 246 L N 7.651 128.882 121.223 0.012 0.000 2.264 246 L HA 0.440 4.798 4.340 0.030 0.000 0.289 246 L C -1.896 175.018 176.870 0.074 0.000 1.044 246 L CA -1.614 53.256 54.840 0.051 0.000 0.807 246 L CB 1.820 43.907 42.059 0.046 0.000 1.192 246 L HN 0.470 nan 8.230 nan 0.000 0.425 247 P HA 0.025 nan 4.420 nan 0.000 0.269 247 P C -0.543 176.813 177.300 0.094 0.000 1.252 247 P CA -0.343 62.788 63.100 0.050 0.000 0.780 247 P CB 0.870 32.567 31.700 -0.004 0.000 0.829 248 E N 3.775 124.011 120.200 0.059 0.000 2.328 248 E HA 0.093 4.461 4.350 0.030 0.000 0.265 248 E C -0.231 176.367 176.600 -0.002 0.000 1.057 248 E CA 0.128 56.579 56.400 0.085 0.000 0.916 248 E CB 0.201 29.929 29.700 0.047 0.000 0.993 248 E HN 0.341 nan 8.360 nan 0.000 0.446 249 K N 3.592 123.990 120.400 -0.002 0.000 2.385 249 K HA 0.270 4.608 4.320 0.030 0.000 0.248 249 K C -0.286 176.167 176.600 -0.245 0.000 0.955 249 K CA -0.665 55.437 56.287 -0.308 0.000 0.816 249 K CB 1.128 33.061 32.500 -0.946 0.000 1.250 249 K HN 0.300 nan 8.250 nan 0.000 0.434 250 D N 0.613 120.851 120.400 -0.270 0.000 2.098 250 D HA -0.132 4.526 4.640 0.030 0.000 0.207 250 D C 0.293 176.502 176.300 -0.153 0.000 0.979 250 D CA 1.434 55.339 54.000 -0.159 0.000 0.878 250 D CB -0.214 40.499 40.800 -0.145 0.000 1.028 250 D HN 0.570 nan 8.370 nan 0.000 0.452 251 S N -1.442 114.126 115.700 -0.220 0.000 2.549 251 S HA 0.542 5.030 4.470 0.030 0.000 0.297 251 S C -1.259 173.196 174.600 -0.241 0.000 1.115 251 S CA -0.957 57.173 58.200 -0.117 0.000 1.059 251 S CB 1.078 64.239 63.200 -0.066 0.000 1.046 251 S HN 0.285 nan 8.310 nan 0.000 0.506 252 W N 1.537 122.833 121.300 -0.006 0.000 2.411 252 W HA 0.482 5.161 4.660 0.031 0.000 0.317 252 W C 0.541 177.057 176.519 -0.005 0.000 1.030 252 W CA -0.493 56.848 57.345 -0.006 0.000 1.239 252 W CB 1.924 31.381 29.460 -0.006 0.000 1.304 252 W HN 0.901 nan 8.180 nan 0.000 0.437 253 T N -0.380 114.299 114.554 0.208 0.000 2.918 253 T HA 0.262 4.630 4.350 0.030 0.000 0.283 253 T C 0.945 175.737 174.700 0.154 0.000 1.001 253 T CA -0.641 61.537 62.100 0.131 0.000 1.041 253 T CB 1.394 70.300 68.868 0.062 0.000 1.028 253 T HN 0.206 nan 8.240 nan 0.000 0.511 254 V N 2.620 122.593 119.914 0.098 0.000 2.231 254 V HA -0.209 3.929 4.120 0.030 0.000 0.248 254 V C 2.881 179.025 176.094 0.083 0.000 1.054 254 V CA 2.482 64.829 62.300 0.079 0.000 1.015 254 V CB -1.480 30.373 31.823 0.050 0.000 0.638 254 V HN 0.993 nan 8.190 nan 0.000 0.444 255 N N 0.530 119.272 118.700 0.070 0.000 2.060 255 N HA -0.227 4.530 4.740 0.030 0.000 0.195 255 N C 1.475 177.041 175.510 0.092 0.000 1.028 255 N CA 2.149 55.237 53.050 0.063 0.000 0.861 255 N CB -0.466 38.048 38.487 0.045 0.000 1.029 255 N HN 0.528 nan 8.380 nan 0.000 0.428 256 D N 0.251 120.731 120.400 0.132 0.000 2.103 256 D HA -0.156 4.501 4.640 0.030 0.000 0.190 256 D C 2.066 178.527 176.300 0.270 0.000 0.997 256 D CA 0.984 55.114 54.000 0.218 0.000 0.833 256 D CB -0.443 40.527 40.800 0.284 0.000 0.961 256 D HN 0.275 nan 8.370 nan 0.000 0.447 257 I N 1.297 122.013 120.570 0.242 0.000 2.145 257 I HA -0.291 3.897 4.170 0.030 0.000 0.244 257 I C 2.385 178.526 176.117 0.040 0.000 1.075 257 I CA 1.362 62.705 61.300 0.071 0.000 1.332 257 I CB -1.180 36.821 38.000 0.002 0.000 1.033 257 I HN 0.205 nan 8.210 nan 0.000 0.410 258 Q N 1.010 120.842 119.800 0.054 0.000 1.985 258 Q HA -0.253 4.104 4.340 0.030 0.000 0.207 258 Q C 2.209 178.237 176.000 0.047 0.000 0.996 258 Q CA 1.887 57.714 55.803 0.040 0.000 0.851 258 Q CB -0.380 28.383 28.738 0.041 0.000 0.921 258 Q HN 0.545 nan 8.270 nan 0.000 0.418 259 K N 0.402 120.839 120.400 0.062 0.000 2.127 259 K HA -0.216 4.122 4.320 0.030 0.000 0.208 259 K C 2.080 178.718 176.600 0.063 0.000 1.047 259 K CA 1.223 57.545 56.287 0.059 0.000 0.927 259 K CB -0.314 32.225 32.500 0.064 0.000 0.716 259 K HN 0.076 nan 8.250 nan 0.000 0.450 260 L N 1.038 122.309 121.223 0.080 0.000 1.961 260 L HA -0.152 4.206 4.340 0.030 0.000 0.209 260 L C 2.079 178.963 176.870 0.024 0.000 1.075 260 L CA 1.533 56.409 54.840 0.060 0.000 0.749 260 L CB -0.627 41.445 42.059 0.022 0.000 0.890 260 L HN -0.084 nan 8.230 nan 0.000 0.433 261 V N 0.688 120.602 119.914 0.001 0.000 2.527 261 V HA -0.291 3.847 4.120 0.030 0.000 0.255 261 V C 2.534 178.654 176.094 0.043 0.000 1.081 261 V CA 1.703 64.005 62.300 0.005 0.000 1.092 261 V CB -1.927 29.892 31.823 -0.006 0.000 0.673 261 V HN 0.690 nan 8.190 nan 0.000 0.470 262 G N -0.176 108.656 108.800 0.054 0.000 2.524 262 G HA2 -0.260 3.718 3.960 0.030 0.000 0.215 262 G HA3 -0.260 3.718 3.960 0.030 0.000 0.215 262 G C 1.552 176.524 174.900 0.119 0.000 1.239 262 G CA 1.020 46.168 45.100 0.081 0.000 0.798 262 G HN 0.413 nan 8.290 nan 0.000 0.557 263 K N -0.210 120.239 120.400 0.082 0.000 2.052 263 K HA -0.085 4.253 4.320 0.030 0.000 0.215 263 K C 2.475 179.179 176.600 0.173 0.000 1.053 263 K CA 0.949 57.287 56.287 0.086 0.000 0.934 263 K CB -0.618 31.896 32.500 0.023 0.000 0.717 263 K HN 0.142 nan 8.250 nan 0.000 0.450 264 L N 0.981 122.268 121.223 0.107 0.000 1.971 264 L HA -0.252 4.106 4.340 0.030 0.000 0.215 264 L C 2.065 179.011 176.870 0.126 0.000 1.072 264 L CA 1.957 56.852 54.840 0.091 0.000 0.758 264 L CB -1.411 40.665 42.059 0.027 0.000 0.889 264 L HN 0.340 nan 8.230 nan 0.000 0.433 265 N N -1.273 117.497 118.700 0.116 0.000 2.149 265 N HA -0.274 4.484 4.740 0.030 0.000 0.188 265 N C 1.821 177.408 175.510 0.128 0.000 1.019 265 N CA 1.486 54.596 53.050 0.100 0.000 0.857 265 N CB -0.292 38.249 38.487 0.089 0.000 0.997 265 N HN 0.381 nan 8.380 nan 0.000 0.426 266 W N 0.893 122.206 121.300 0.021 0.000 2.363 266 W HA -0.067 4.612 4.660 0.032 0.000 0.296 266 W C 2.166 178.705 176.519 0.033 0.000 1.212 266 W CA 1.749 59.109 57.345 0.025 0.000 1.260 266 W CB -0.354 29.116 29.460 0.016 0.000 1.131 266 W HN 0.112 nan 8.180 nan 0.000 0.530 267 A N 0.145 123.204 122.820 0.398 0.000 1.929 267 A HA -0.181 4.157 4.320 0.030 0.000 0.216 267 A C 2.036 179.676 177.584 0.093 0.000 1.176 267 A CA 2.115 54.343 52.037 0.318 0.000 0.628 267 A CB -1.463 17.767 19.000 0.383 0.000 0.816 267 A HN 0.368 nan 8.150 nan 0.000 0.444 268 S N -0.290 115.433 115.700 0.039 0.000 2.440 268 S HA -0.271 4.217 4.470 0.030 0.000 0.240 268 S C 1.773 176.313 174.600 -0.100 0.000 1.014 268 S CA 1.446 59.645 58.200 -0.002 0.000 0.980 268 S CB -0.463 62.731 63.200 -0.011 0.000 0.775 268 S HN 0.564 nan 8.310 nan 0.000 0.499 269 Q N 1.201 120.869 119.800 -0.221 0.000 2.084 269 Q HA 0.073 4.431 4.340 0.030 0.000 0.202 269 Q C 2.289 178.100 176.000 -0.316 0.000 0.978 269 Q CA 1.516 57.123 55.803 -0.326 0.000 0.844 269 Q CB -0.452 27.995 28.738 -0.486 0.000 0.898 269 Q HN 0.698 nan 8.270 nan 0.000 0.426 270 I N -1.647 118.742 120.570 -0.301 0.000 2.429 270 I HA -0.135 4.052 4.170 0.030 0.000 0.247 270 I C 0.259 176.218 176.117 -0.263 0.000 1.099 270 I CA 0.404 61.519 61.300 -0.309 0.000 1.422 270 I CB 0.036 37.790 38.000 -0.411 0.000 1.112 270 I HN -0.002 nan 8.210 nan 0.000 0.430 271 Y N 2.266 122.511 120.300 -0.092 0.000 2.821 271 Y HA 0.340 4.907 4.550 0.028 0.000 0.331 271 Y C -2.322 173.536 175.900 -0.070 0.000 1.251 271 Y CA -2.649 55.417 58.100 -0.058 0.000 1.494 271 Y CB -0.638 37.807 38.460 -0.025 0.000 1.493 271 Y HN -0.034 nan 8.280 nan 0.000 0.496 272 P HA 0.180 nan 4.420 nan 0.000 0.271 272 P C 1.021 178.337 177.300 0.027 0.000 1.233 272 P CA 1.048 64.146 63.100 -0.004 0.000 0.789 272 P CB 0.974 32.642 31.700 -0.053 0.000 0.951 273 G N 0.187 108.991 108.800 0.008 0.000 2.307 273 G HA2 -0.170 3.807 3.960 0.030 0.000 0.210 273 G HA3 -0.170 3.807 3.960 0.030 0.000 0.210 273 G C 0.167 175.066 174.900 -0.001 0.000 1.005 273 G CA -0.511 44.592 45.100 0.006 0.000 0.634 273 G HN 0.427 nan 8.290 nan 0.000 0.496 274 I N 1.792 122.366 120.570 0.007 0.000 2.815 274 I HA 0.269 4.457 4.170 0.030 0.000 0.291 274 I C 0.558 176.666 176.117 -0.015 0.000 1.209 274 I CA 0.966 62.260 61.300 -0.009 0.000 1.431 274 I CB 0.637 38.640 38.000 0.005 0.000 1.351 274 I HN 0.238 nan 8.210 nan 0.000 0.585 275 K N 4.512 124.897 120.400 -0.026 0.000 2.468 275 K HA 0.483 4.821 4.320 0.030 0.000 0.252 275 K C -0.081 176.498 176.600 -0.035 0.000 0.932 275 K CA -0.571 55.699 56.287 -0.028 0.000 0.794 275 K CB 2.683 35.164 32.500 -0.031 0.000 1.241 275 K HN 0.400 nan 8.250 nan 0.000 0.428 276 V N -1.000 118.894 119.914 -0.032 0.000 3.252 276 V HA 0.199 4.336 4.120 0.030 0.000 0.320 276 V C 1.608 177.676 176.094 -0.043 0.000 1.459 276 V CA -0.203 62.072 62.300 -0.041 0.000 1.095 276 V CB 0.168 31.974 31.823 -0.028 0.000 0.997 276 V HN 0.796 nan 8.190 nan 0.000 0.469 277 R N 0.877 121.355 120.500 -0.037 0.000 2.132 277 R HA -0.259 4.099 4.340 0.030 0.000 0.233 277 R C 2.242 178.516 176.300 -0.042 0.000 1.125 277 R CA 2.868 58.947 56.100 -0.035 0.000 0.914 277 R CB -0.255 30.026 30.300 -0.032 0.000 0.845 277 R HN 0.513 nan 8.270 nan 0.000 0.431 278 Q N 0.131 119.901 119.800 -0.050 0.000 2.170 278 Q HA -0.037 4.321 4.340 0.030 0.000 0.203 278 Q C 0.434 176.389 176.000 -0.074 0.000 0.976 278 Q CA 0.736 56.505 55.803 -0.056 0.000 0.858 278 Q CB -0.193 28.511 28.738 -0.057 0.000 0.907 278 Q HN 0.159 nan 8.270 nan 0.000 0.433 282 L N 1.965 123.163 121.223 -0.042 0.000 2.549 282 L HA -0.010 4.348 4.340 0.030 0.000 0.230 282 L C 1.727 178.587 176.870 -0.016 0.000 1.162 282 L CA 1.359 56.178 54.840 -0.035 0.000 0.834 282 L CB -0.352 41.671 42.059 -0.059 0.000 0.947 282 L HN 0.173 nan 8.230 nan 0.000 0.452 283 L N -1.509 119.706 121.223 -0.014 0.000 2.354 283 L HA 0.069 4.427 4.340 0.030 0.000 0.212 283 L C 0.952 177.823 176.870 0.001 0.000 1.091 283 L CA -0.183 54.656 54.840 -0.002 0.000 0.828 283 L CB -0.250 41.808 42.059 -0.001 0.000 0.973 283 L HN 0.052 nan 8.230 nan 0.000 0.461 284 R N 1.360 121.858 120.500 -0.003 0.000 2.526 284 R HA 0.016 4.374 4.340 0.030 0.000 0.319 284 R C 1.262 177.564 176.300 0.002 0.000 0.888 284 R CA 0.811 56.910 56.100 -0.001 0.000 1.127 284 R CB -0.370 29.928 30.300 -0.005 0.000 0.888 284 R HN 0.426 nan 8.270 nan 0.000 0.410 285 G N 1.856 110.659 108.800 0.004 0.000 2.267 285 G HA2 -0.387 3.591 3.960 0.030 0.000 0.257 285 G HA3 -0.387 3.591 3.960 0.030 0.000 0.257 285 G C 0.347 175.252 174.900 0.009 0.000 0.998 285 G CA 0.358 45.462 45.100 0.006 0.000 0.620 285 G HN 0.799 nan 8.290 nan 0.000 0.529 286 T N 0.466 115.026 114.554 0.011 0.000 2.447 286 T HA 0.128 4.496 4.350 0.030 0.000 0.224 286 T C 1.479 176.188 174.700 0.015 0.000 1.058 286 T CA 1.447 63.556 62.100 0.015 0.000 1.224 286 T CB 0.581 69.460 68.868 0.018 0.000 1.029 286 T HN 1.086 nan 8.240 nan 0.000 0.475 287 K N 2.373 122.782 120.400 0.015 0.000 2.116 287 K HA 0.331 4.669 4.320 0.030 0.000 0.203 287 K C 0.813 177.423 176.600 0.015 0.000 1.052 287 K CA 0.542 56.837 56.287 0.014 0.000 0.952 287 K CB 0.316 32.824 32.500 0.013 0.000 0.729 287 K HN 0.754 nan 8.250 nan 0.000 0.446 288 A N 0.430 123.260 122.820 0.018 0.000 2.515 288 A HA 0.459 4.797 4.320 0.030 0.000 0.296 288 A C 0.052 177.649 177.584 0.022 0.000 1.094 288 A CA -0.777 51.271 52.037 0.018 0.000 0.718 288 A CB 1.411 20.420 19.000 0.016 0.000 1.307 288 A HN 0.118 nan 8.150 nan 0.000 0.408 289 L N 0.781 122.017 121.223 0.022 0.000 2.217 289 L HA 0.003 4.361 4.340 0.030 0.000 0.211 289 L C 2.244 179.132 176.870 0.030 0.000 1.107 289 L CA 2.785 57.641 54.840 0.027 0.000 0.783 289 L CB -0.207 41.866 42.059 0.023 0.000 0.919 289 L HN 0.874 nan 8.230 nan 0.000 0.442 290 T N -2.968 111.600 114.554 0.024 0.000 3.122 290 T HA 0.116 4.484 4.350 0.030 0.000 0.250 290 T C 0.499 175.213 174.700 0.024 0.000 1.067 290 T CA -0.411 61.702 62.100 0.022 0.000 0.966 290 T CB -0.641 68.234 68.868 0.012 0.000 1.002 290 T HN 0.486 nan 8.240 nan 0.000 0.542 291 E N 1.776 121.993 120.200 0.029 0.000 2.366 291 E HA 0.388 4.756 4.350 0.030 0.000 0.266 291 E C 0.078 176.704 176.600 0.044 0.000 1.051 291 E CA -1.131 55.287 56.400 0.030 0.000 0.884 291 E CB 1.065 30.782 29.700 0.027 0.000 1.006 291 E HN 0.219 nan 8.360 nan 0.000 0.417 292 V N 1.229 121.169 119.914 0.044 0.000 2.509 292 V HA 0.471 4.609 4.120 0.030 0.000 0.284 292 V C -0.362 175.776 176.094 0.074 0.000 1.047 292 V CA -0.855 61.485 62.300 0.067 0.000 0.952 292 V CB 0.610 32.464 31.823 0.051 0.000 0.988 292 V HN 0.612 nan 8.190 nan 0.000 0.469 293 I N 6.768 127.403 120.570 0.108 0.000 2.354 293 I HA 0.496 4.684 4.170 0.030 0.000 0.292 293 I C -2.076 174.098 176.117 0.095 0.000 0.989 293 I CA -2.301 59.050 61.300 0.085 0.000 1.188 293 I CB 1.901 39.941 38.000 0.066 0.000 1.342 293 I HN 0.613 nan 8.210 nan 0.000 0.457 294 P HA 0.094 nan 4.420 nan 0.000 0.269 294 P C -0.362 176.960 177.300 0.036 0.000 1.252 294 P CA -0.305 62.829 63.100 0.057 0.000 0.780 294 P CB 0.634 32.355 31.700 0.035 0.000 0.829 295 L N 3.963 125.215 121.223 0.048 0.000 2.565 295 L HA 0.047 4.405 4.340 0.030 0.000 0.275 295 L C 1.332 178.190 176.870 -0.019 0.000 1.137 295 L CA 0.263 55.091 54.840 -0.019 0.000 0.915 295 L CB 0.022 42.063 42.059 -0.031 0.000 1.232 295 L HN 0.443 nan 8.230 nan 0.000 0.473 296 T N 1.682 116.216 114.554 -0.034 0.000 2.906 296 T HA -0.067 4.301 4.350 0.030 0.000 0.320 296 T C 1.242 175.924 174.700 -0.029 0.000 1.088 296 T CA 0.451 62.535 62.100 -0.026 0.000 1.120 296 T CB 0.797 69.646 68.868 -0.031 0.000 1.000 296 T HN 0.843 nan 8.240 nan 0.000 0.550 297 E N 1.695 121.884 120.200 -0.018 0.000 2.085 297 E HA -0.231 4.137 4.350 0.030 0.000 0.194 297 E C 1.709 178.293 176.600 -0.027 0.000 0.994 297 E CA 1.816 58.205 56.400 -0.018 0.000 0.801 297 E CB -0.154 29.540 29.700 -0.011 0.000 0.743 297 E HN 0.831 nan 8.360 nan 0.000 0.453 298 E N 0.394 120.576 120.200 -0.030 0.000 2.118 298 E HA -0.169 4.198 4.350 0.030 0.000 0.195 298 E C 1.877 178.447 176.600 -0.050 0.000 0.992 298 E CA 1.454 57.833 56.400 -0.035 0.000 0.804 298 E CB -0.349 29.331 29.700 -0.033 0.000 0.741 298 E HN 0.469 nan 8.360 nan 0.000 0.458 299 A N 0.863 123.645 122.820 -0.063 0.000 1.969 299 A HA -0.185 4.153 4.320 0.030 0.000 0.218 299 A C 1.902 179.426 177.584 -0.099 0.000 1.169 299 A CA 1.253 53.232 52.037 -0.096 0.000 0.635 299 A CB -0.270 18.657 19.000 -0.123 0.000 0.810 299 A HN 0.072 nan 8.150 nan 0.000 0.445 300 E N 0.327 120.487 120.200 -0.067 0.000 2.028 300 E HA -0.135 4.233 4.350 0.030 0.000 0.191 300 E C 2.096 178.671 176.600 -0.042 0.000 0.988 300 E CA 1.018 57.390 56.400 -0.047 0.000 0.799 300 E CB -0.559 29.130 29.700 -0.018 0.000 0.755 300 E HN 0.670 nan 8.360 nan 0.000 0.447 301 L N 0.857 122.058 121.223 -0.036 0.000 2.079 301 L HA -0.210 4.148 4.340 0.030 0.000 0.210 301 L C 2.660 179.506 176.870 -0.040 0.000 1.081 301 L CA 1.397 56.218 54.840 -0.031 0.000 0.752 301 L CB -0.406 41.636 42.059 -0.027 0.000 0.896 301 L HN 0.198 nan 8.230 nan 0.000 0.433 302 E N 0.639 120.807 120.200 -0.053 0.000 2.008 302 E HA -0.227 4.140 4.350 0.030 0.000 0.191 302 E C 2.396 178.954 176.600 -0.070 0.000 0.986 302 E CA 0.847 57.211 56.400 -0.060 0.000 0.807 302 E CB -0.078 29.580 29.700 -0.069 0.000 0.766 302 E HN 0.381 nan 8.360 nan 0.000 0.450 303 L N 0.531 121.698 121.223 -0.093 0.000 2.089 303 L HA -0.259 4.099 4.340 0.030 0.000 0.213 303 L C 2.400 179.234 176.870 -0.060 0.000 1.079 303 L CA 1.508 56.286 54.840 -0.104 0.000 0.758 303 L CB -0.353 41.614 42.059 -0.154 0.000 0.891 303 L HN 0.265 nan 8.230 nan 0.000 0.433 304 A N -0.416 122.377 122.820 -0.044 0.000 1.832 304 A HA -0.298 4.040 4.320 0.030 0.000 0.214 304 A C 2.115 179.679 177.584 -0.034 0.000 1.200 304 A CA 1.684 53.705 52.037 -0.027 0.000 0.610 304 A CB -0.834 18.155 19.000 -0.019 0.000 0.842 304 A HN 0.522 nan 8.150 nan 0.000 0.444 305 E N -0.303 119.876 120.200 -0.036 0.000 2.339 305 E HA -0.251 4.117 4.350 0.030 0.000 0.201 305 E C 1.458 178.027 176.600 -0.050 0.000 1.015 305 E CA 1.329 57.707 56.400 -0.037 0.000 0.841 305 E CB -0.097 29.583 29.700 -0.033 0.000 0.754 305 E HN 0.566 nan 8.360 nan 0.000 0.508 306 N N 0.222 118.885 118.700 -0.060 0.000 2.220 306 N HA -0.047 4.711 4.740 0.030 0.000 0.182 306 N C 1.589 177.037 175.510 -0.103 0.000 1.023 306 N CA 0.737 53.737 53.050 -0.083 0.000 0.856 306 N CB -0.205 38.234 38.487 -0.079 0.000 0.997 306 N HN 0.140 nan 8.380 nan 0.000 0.429 307 R N 1.001 121.457 120.500 -0.073 0.000 2.117 307 R HA -0.096 4.262 4.340 0.030 0.000 0.243 307 R C 1.773 178.025 176.300 -0.081 0.000 1.143 307 R CA 1.014 57.072 56.100 -0.069 0.000 0.968 307 R CB -0.080 30.201 30.300 -0.031 0.000 0.863 307 R HN 0.248 nan 8.270 nan 0.000 0.444 308 E N 0.640 120.801 120.200 -0.064 0.000 2.038 308 E HA -0.179 4.189 4.350 0.030 0.000 0.195 308 E C 2.070 178.626 176.600 -0.073 0.000 1.000 308 E CA 0.956 57.325 56.400 -0.051 0.000 0.803 308 E CB -0.134 29.546 29.700 -0.033 0.000 0.750 308 E HN 0.218 nan 8.360 nan 0.000 0.448 309 I N 1.132 121.640 120.570 -0.103 0.000 2.118 309 I HA -0.277 3.911 4.170 0.030 0.000 0.241 309 I C 2.087 178.024 176.117 -0.300 0.000 1.070 309 I CA 1.137 62.355 61.300 -0.137 0.000 1.327 309 I CB -0.899 37.007 38.000 -0.157 0.000 1.034 309 I HN 0.115 nan 8.210 nan 0.000 0.405 310 L N 0.321 121.290 121.223 -0.424 0.000 2.798 310 L HA -0.110 4.248 4.340 0.030 0.000 0.254 310 L C 1.888 178.648 176.870 -0.184 0.000 1.176 310 L CA 0.198 54.734 54.840 -0.507 0.000 0.991 310 L CB -0.667 41.165 42.059 -0.378 0.000 1.225 310 L HN 0.194 nan 8.230 nan 0.000 0.420 311 K N 0.758 121.102 120.400 -0.094 0.000 2.157 311 K HA 0.053 4.391 4.320 0.030 0.000 0.207 311 K C 0.588 177.208 176.600 0.033 0.000 1.030 311 K CA 0.150 56.425 56.287 -0.020 0.000 0.965 311 K CB 0.302 32.794 32.500 -0.014 0.000 0.877 311 K HN 0.097 nan 8.250 nan 0.000 0.460 312 E N 2.987 123.225 120.200 0.063 0.000 2.606 312 E HA -0.026 4.342 4.350 0.030 0.000 0.248 312 E C -2.280 174.409 176.600 0.148 0.000 1.005 312 E CA -1.368 55.088 56.400 0.093 0.000 0.946 312 E CB 0.549 30.313 29.700 0.106 0.000 0.928 312 E HN 0.179 nan 8.360 nan 0.000 0.494 313 P HA 0.065 nan 4.420 nan 0.000 0.275 313 P C -0.757 176.410 177.300 -0.222 0.000 1.266 313 P CA -0.327 62.752 63.100 -0.034 0.000 0.793 313 P CB 0.906 32.541 31.700 -0.109 0.000 1.074 314 V N 1.617 121.345 119.914 -0.310 0.000 2.487 314 V HA 0.270 4.408 4.120 0.030 0.000 0.298 314 V C 0.009 175.798 176.094 -0.508 0.000 1.028 314 V CA -0.555 61.510 62.300 -0.391 0.000 0.860 314 V CB 1.083 32.715 31.823 -0.319 0.000 0.991 314 V HN 0.565 nan 8.190 nan 0.000 0.427 315 H N 2.850 121.730 119.070 -0.317 0.000 2.458 315 H HA 0.737 5.310 4.556 0.029 0.000 0.330 315 H C 0.296 175.052 175.328 -0.954 0.000 1.111 315 H CA -0.127 55.586 56.048 -0.559 0.000 1.245 315 H CB 2.209 31.750 29.762 -0.370 0.000 1.456 315 H HN 0.835 nan 8.280 nan 0.000 0.488 316 G N 0.907 108.666 108.800 -1.735 0.000 2.658 316 G HA2 0.479 4.457 3.960 0.030 0.000 0.292 316 G HA3 0.479 4.457 3.960 0.030 0.000 0.292 316 G C -1.079 172.979 174.900 -1.403 0.000 1.320 316 G CA -0.437 43.435 45.100 -2.047 0.000 0.933 316 G HN 0.501 nan 8.290 nan 0.000 0.476 317 V N -0.759 118.879 119.914 -0.460 0.000 3.177 317 V HA 0.756 4.894 4.120 0.030 0.000 0.319 317 V C -0.900 175.272 176.094 0.129 0.000 1.125 317 V CA -0.827 61.335 62.300 -0.229 0.000 1.029 317 V CB 1.818 33.609 31.823 -0.052 0.000 1.119 317 V HN 0.596 nan 8.190 nan 0.000 0.452 318 Y N 0.860 121.324 120.300 0.274 0.000 2.480 318 Y HA 0.384 4.952 4.550 0.030 0.000 0.323 318 Y C -0.201 175.881 175.900 0.303 0.000 1.267 318 Y CA -0.938 57.362 58.100 0.333 0.000 1.336 318 Y CB 0.579 39.185 38.460 0.242 0.000 1.361 318 Y HN 0.609 nan 8.280 nan 0.000 0.518 319 Y N 1.671 122.206 120.300 0.391 0.000 2.393 319 Y HA 0.203 4.771 4.550 0.029 0.000 0.338 319 Y C -0.450 175.528 175.900 0.131 0.000 1.029 319 Y CA -0.590 57.643 58.100 0.223 0.000 1.239 319 Y CB 0.450 39.105 38.460 0.324 0.000 1.170 319 Y HN 0.516 nan 8.280 nan 0.000 0.515 320 D N 8.828 128.987 120.400 -0.402 0.000 2.427 320 D HA 0.287 4.945 4.640 0.030 0.000 0.226 320 D C -2.176 173.626 176.300 -0.829 0.000 1.076 320 D CA -2.773 50.953 54.000 -0.455 0.000 0.849 320 D CB 1.895 42.580 40.800 -0.192 0.000 1.052 320 D HN 0.328 nan 8.370 nan 0.000 0.515 321 P HA -0.058 nan 4.420 nan 0.000 0.225 321 P C 0.890 178.031 177.300 -0.265 0.000 1.148 321 P CA 0.683 63.415 63.100 -0.614 0.000 0.779 321 P CB 0.350 31.878 31.700 -0.287 0.000 0.780 322 S N -1.333 114.236 115.700 -0.218 0.000 2.515 322 S HA 0.012 4.500 4.470 0.030 0.000 0.231 322 S C 0.779 175.318 174.600 -0.102 0.000 0.987 322 S CA 0.846 58.975 58.200 -0.119 0.000 0.936 322 S CB -0.335 62.810 63.200 -0.091 0.000 0.766 322 S HN 0.252 nan 8.310 nan 0.000 0.528 323 K N 1.963 122.280 120.400 -0.137 0.000 2.267 323 K HA 0.302 4.640 4.320 0.030 0.000 0.246 323 K C -1.187 175.367 176.600 -0.077 0.000 0.954 323 K CA -0.925 55.307 56.287 -0.091 0.000 0.824 323 K CB 1.010 33.462 32.500 -0.079 0.000 1.167 323 K HN 0.061 nan 8.250 nan 0.000 0.431 324 D N 1.042 121.403 120.400 -0.065 0.000 2.361 324 D HA 0.097 4.755 4.640 0.030 0.000 0.239 324 D C -0.246 175.972 176.300 -0.137 0.000 1.200 324 D CA -0.148 53.803 54.000 -0.080 0.000 0.915 324 D CB 0.546 41.302 40.800 -0.074 0.000 1.170 324 D HN 0.244 nan 8.370 nan 0.000 0.444 325 L N 0.344 121.443 121.223 -0.208 0.000 2.296 325 L HA 0.362 4.720 4.340 0.030 0.000 0.286 325 L C -0.521 176.092 176.870 -0.429 0.000 1.023 325 L CA -0.944 53.676 54.840 -0.365 0.000 0.812 325 L CB 1.088 42.856 42.059 -0.484 0.000 1.223 325 L HN 0.231 nan 8.230 nan 0.000 0.421 326 I N 2.958 123.186 120.570 -0.570 0.000 2.433 326 I HA 0.598 4.786 4.170 0.030 0.000 0.292 326 I C 0.033 175.649 176.117 -0.835 0.000 1.001 326 I CA -0.583 60.310 61.300 -0.679 0.000 1.119 326 I CB 1.678 39.240 38.000 -0.729 0.000 1.289 326 I HN 0.554 nan 8.210 nan 0.000 0.438 327 A N 5.548 127.993 122.820 -0.625 0.000 2.330 327 A HA 0.644 4.982 4.320 0.030 0.000 0.313 327 A C -0.475 177.013 177.584 -0.160 0.000 1.124 327 A CA -0.562 51.220 52.037 -0.425 0.000 0.774 327 A CB 1.494 20.172 19.000 -0.536 0.000 1.198 327 A HN 0.780 nan 8.150 nan 0.000 0.465 328 E N 2.177 122.374 120.200 -0.006 0.000 2.212 328 E HA 0.687 5.055 4.350 0.030 0.000 0.268 328 E C -1.248 175.448 176.600 0.160 0.000 0.902 328 E CA -0.477 55.986 56.400 0.104 0.000 0.779 328 E CB 1.463 31.257 29.700 0.156 0.000 1.172 328 E HN 0.664 nan 8.360 nan 0.000 0.409 329 I N 2.306 122.970 120.570 0.157 0.000 2.740 329 I HA 0.321 4.509 4.170 0.030 0.000 0.303 329 I C -0.837 175.395 176.117 0.191 0.000 1.044 329 I CA -0.829 60.591 61.300 0.200 0.000 1.064 329 I CB 2.129 40.230 38.000 0.168 0.000 1.249 329 I HN 0.438 nan 8.210 nan 0.000 0.433 330 Q N 3.216 123.160 119.800 0.241 0.000 2.345 330 Q HA 0.374 4.732 4.340 0.030 0.000 0.275 330 Q C -1.070 175.036 176.000 0.177 0.000 1.063 330 Q CA -0.829 55.077 55.803 0.172 0.000 0.819 330 Q CB 2.780 31.565 28.738 0.077 0.000 1.356 330 Q HN 0.321 nan 8.270 nan 0.000 0.418 331 K N 2.043 122.430 120.400 -0.022 0.000 2.299 331 K HA 0.161 4.499 4.320 0.030 0.000 0.268 331 K C 0.141 176.560 176.600 -0.303 0.000 1.075 331 K CA -0.173 55.834 56.287 -0.467 0.000 0.936 331 K CB 0.665 32.757 32.500 -0.680 0.000 1.228 331 K HN 0.541 nan 8.250 nan 0.000 0.454 332 Q N 1.516 121.159 119.800 -0.261 0.000 2.378 332 Q HA 0.084 4.442 4.340 0.030 0.000 0.205 332 Q C 0.666 176.565 176.000 -0.168 0.000 0.954 332 Q CA 0.653 56.362 55.803 -0.156 0.000 0.901 332 Q CB 0.817 29.496 28.738 -0.098 0.000 0.981 332 Q HN 0.849 nan 8.270 nan 0.000 0.483 333 G N -0.515 108.128 108.800 -0.262 0.000 2.430 333 G HA2 0.106 4.084 3.960 0.030 0.000 0.300 333 G HA3 0.106 4.084 3.960 0.030 0.000 0.300 333 G C -1.667 173.073 174.900 -0.267 0.000 1.330 333 G CA -0.926 44.054 45.100 -0.199 0.000 0.813 333 G HN -0.012 nan 8.290 nan 0.000 0.487 334 Q N -0.053 119.647 119.800 -0.165 0.000 2.255 334 Q HA 0.391 4.749 4.340 0.030 0.000 0.280 334 Q C 1.451 177.374 176.000 -0.129 0.000 1.068 334 Q CA 1.596 57.315 55.803 -0.140 0.000 0.911 334 Q CB 0.212 28.893 28.738 -0.096 0.000 1.157 334 Q HN 2.095 nan 8.270 nan 0.000 0.380 335 G N 3.340 112.072 108.800 -0.112 0.000 2.220 335 G HA2 -0.317 3.661 3.960 0.030 0.000 0.269 335 G HA3 -0.317 3.661 3.960 0.030 0.000 0.269 335 G C -0.286 174.595 174.900 -0.032 0.000 0.977 335 G CA 0.640 45.764 45.100 0.041 0.000 0.634 335 G HN 0.597 nan 8.290 nan 0.000 0.539 336 Q N -1.081 118.530 119.800 -0.314 0.000 2.282 336 Q HA 0.678 5.036 4.340 0.030 0.000 0.260 336 Q C -0.810 174.905 176.000 -0.475 0.000 0.964 336 Q CA -0.556 55.130 55.803 -0.196 0.000 0.880 336 Q CB 1.290 29.961 28.738 -0.112 0.000 1.286 336 Q HN 0.441 nan 8.270 nan 0.000 0.445 337 W N 0.667 122.021 121.300 0.090 0.000 2.915 337 W HA 0.591 5.272 4.660 0.034 0.000 0.337 337 W C -0.612 175.947 176.519 0.066 0.000 1.102 337 W CA -0.712 56.688 57.345 0.091 0.000 1.224 337 W CB 1.824 31.370 29.460 0.143 0.000 1.416 337 W HN 0.543 nan 8.180 nan 0.000 0.503 338 T N -0.232 114.485 114.554 0.272 0.000 2.887 338 T HA 0.826 5.194 4.350 0.030 0.000 0.288 338 T C -1.255 173.575 174.700 0.217 0.000 1.021 338 T CA -0.804 61.370 62.100 0.124 0.000 1.000 338 T CB 1.810 70.680 68.868 0.004 0.000 1.034 338 T HN 0.512 nan 8.240 nan 0.000 0.467 339 Y N -0.224 120.062 120.300 -0.024 0.000 2.581 339 Y HA 0.724 5.291 4.550 0.027 0.000 0.337 339 Y C -1.225 174.659 175.900 -0.026 0.000 1.108 339 Y CA -1.271 56.826 58.100 -0.005 0.000 1.033 339 Y CB 1.703 40.165 38.460 0.003 0.000 1.318 339 Y HN 0.831 nan 8.280 nan 0.000 0.459 340 Q N 3.701 123.520 119.800 0.032 0.000 2.389 340 Q HA 0.661 5.019 4.340 0.030 0.000 0.277 340 Q C -1.793 174.256 176.000 0.082 0.000 1.082 340 Q CA -0.883 54.909 55.803 -0.018 0.000 0.810 340 Q CB 3.256 31.997 28.738 0.005 0.000 1.374 340 Q HN 0.944 nan 8.270 nan 0.000 0.422 341 I N 2.709 123.315 120.570 0.060 0.000 2.466 341 I HA 0.558 4.746 4.170 0.030 0.000 0.289 341 I C -1.151 174.947 176.117 -0.032 0.000 1.026 341 I CA -1.030 60.208 61.300 -0.102 0.000 1.078 341 I CB 1.445 39.427 38.000 -0.030 0.000 1.249 341 I HN 0.733 nan 8.210 nan 0.000 0.429 342 Y N 2.935 123.170 120.300 -0.109 0.000 2.689 342 Y HA 0.524 5.090 4.550 0.028 0.000 0.333 342 Y C -0.166 175.665 175.900 -0.116 0.000 1.190 342 Y CA -0.900 57.150 58.100 -0.085 0.000 1.063 342 Y CB 1.088 39.500 38.460 -0.080 0.000 1.294 342 Y HN 0.434 nan 8.280 nan 0.000 0.466 343 Q N -0.145 119.766 119.800 0.184 0.000 2.532 343 Q HA 0.250 4.608 4.340 0.030 0.000 0.247 343 Q C -0.736 175.386 176.000 0.202 0.000 0.872 343 Q CA 0.224 56.076 55.803 0.082 0.000 0.963 343 Q CB 1.045 29.788 28.738 0.008 0.000 1.159 343 Q HN 0.745 nan 8.270 nan 0.000 0.598 344 E N 2.761 123.073 120.200 0.187 0.000 2.129 344 E HA 0.230 4.598 4.350 0.030 0.000 0.268 344 E C -2.540 174.083 176.600 0.038 0.000 0.900 344 E CA -2.455 54.008 56.400 0.106 0.000 0.755 344 E CB 1.377 31.106 29.700 0.048 0.000 1.117 344 E HN 0.005 nan 8.360 nan 0.000 0.410 345 P HA -0.198 nan 4.420 nan 0.000 0.263 345 P C -0.166 177.113 177.300 -0.035 0.000 1.145 345 P CA 0.943 63.846 63.100 -0.329 0.000 0.755 345 P CB 0.148 31.836 31.700 -0.020 0.000 0.746 346 F N -0.817 118.848 119.950 -0.474 0.000 2.666 346 F HA -0.227 4.315 4.527 0.025 0.000 0.458 346 F C 1.096 176.810 175.800 -0.143 0.000 0.561 346 F CA 1.353 59.203 58.000 -0.250 0.000 1.129 346 F CB -1.402 37.489 39.000 -0.182 0.000 1.751 346 F HN 0.299 nan 8.300 nan 0.000 0.275 347 K N 2.301 122.712 120.400 0.018 0.000 2.180 347 K HA 0.251 4.588 4.320 0.030 0.000 0.250 347 K C -0.191 176.462 176.600 0.088 0.000 1.135 347 K CA -0.157 56.150 56.287 0.034 0.000 1.037 347 K CB -0.188 32.332 32.500 0.032 0.000 1.624 347 K HN 0.096 nan 8.250 nan 0.000 0.382 348 N N 2.101 120.846 118.700 0.075 0.000 2.497 348 N HA 0.075 4.833 4.740 0.030 0.000 0.268 348 N C 1.187 176.870 175.510 0.289 0.000 1.171 348 N CA 0.006 53.158 53.050 0.170 0.000 0.948 348 N CB 0.912 39.478 38.487 0.132 0.000 1.069 348 N HN 0.276 nan 8.380 nan 0.000 0.460 349 L N 1.573 122.990 121.223 0.324 0.000 2.185 349 L HA 0.226 4.584 4.340 0.030 0.000 0.198 349 L C 0.976 178.136 176.870 0.484 0.000 1.079 349 L CA 0.895 56.000 54.840 0.442 0.000 0.780 349 L CB 0.067 42.289 42.059 0.273 0.000 0.955 349 L HN 0.456 nan 8.230 nan 0.000 0.462 350 K N -1.331 119.258 120.400 0.316 0.000 2.495 350 K HA 0.507 4.845 4.320 0.030 0.000 0.268 350 K C -1.378 175.259 176.600 0.062 0.000 1.008 350 K CA -0.434 55.978 56.287 0.207 0.000 0.882 350 K CB 2.221 34.822 32.500 0.168 0.000 1.443 350 K HN 0.088 nan 8.250 nan 0.000 0.447 351 T N -1.784 112.702 114.554 -0.115 0.000 2.769 351 T HA 0.812 5.179 4.350 0.030 0.000 0.306 351 T C -0.452 173.821 174.700 -0.711 0.000 1.400 351 T CA -0.463 61.362 62.100 -0.459 0.000 1.007 351 T CB 1.729 70.416 68.868 -0.301 0.000 1.392 351 T HN 0.838 nan 8.240 nan 0.000 0.500 352 G N 0.199 108.272 108.800 -1.212 0.000 2.349 352 G HA2 0.631 4.609 3.960 0.030 0.000 0.294 352 G HA3 0.631 4.609 3.960 0.030 0.000 0.294 352 G C -2.124 172.358 174.900 -0.696 0.000 1.380 352 G CA -0.612 43.971 45.100 -0.861 0.000 0.811 352 G HN 1.057 nan 8.290 nan 0.000 0.519 353 K N -1.302 118.852 120.400 -0.411 0.000 2.509 353 K HA 0.789 5.127 4.320 0.030 0.000 0.266 353 K C -1.939 174.498 176.600 -0.272 0.000 0.987 353 K CA -1.167 54.969 56.287 -0.252 0.000 0.868 353 K CB 2.241 34.678 32.500 -0.104 0.000 1.421 353 K HN 0.616 nan 8.250 nan 0.000 0.444 354 Y N -0.338 120.087 120.300 0.208 0.000 2.470 354 Y HA 0.560 5.127 4.550 0.029 0.000 0.341 354 Y C -0.827 175.178 175.900 0.176 0.000 1.021 354 Y CA -1.330 56.875 58.100 0.175 0.000 1.025 354 Y CB 2.850 41.417 38.460 0.177 0.000 1.266 354 Y HN 0.810 nan 8.280 nan 0.000 0.448 355 A N 3.637 126.628 122.820 0.285 0.000 2.288 355 A HA 0.715 5.053 4.320 0.030 0.000 0.320 355 A C -0.607 177.078 177.584 0.169 0.000 1.217 355 A CA -0.946 51.200 52.037 0.180 0.000 0.840 355 A CB 0.541 19.607 19.000 0.110 0.000 1.179 355 A HN 0.651 nan 8.150 nan 0.000 0.504 356 R N 3.441 124.042 120.500 0.169 0.000 2.233 356 R HA 0.145 4.503 4.340 0.030 0.000 0.334 356 R C -0.167 176.188 176.300 0.092 0.000 1.037 356 R CA -0.415 55.769 56.100 0.141 0.000 0.920 356 R CB 0.921 31.345 30.300 0.207 0.000 1.137 356 R HN 0.922 nan 8.270 nan 0.000 0.492 357 M N 5.660 125.299 119.600 0.066 0.000 2.685 357 M HA -0.053 4.444 4.480 0.030 0.000 0.344 357 M C 1.417 177.746 176.300 0.049 0.000 1.754 357 M CA 0.507 55.835 55.300 0.047 0.000 1.263 357 M CB 0.263 32.884 32.600 0.035 0.000 2.042 357 M HN 0.508 nan 8.290 nan 0.000 0.459 358 R N 3.950 124.479 120.500 0.048 0.000 2.234 358 R HA -0.190 4.168 4.340 0.030 0.000 0.262 358 R C 0.940 177.274 176.300 0.056 0.000 1.150 358 R CA 1.094 57.227 56.100 0.055 0.000 0.981 358 R CB -2.172 28.150 30.300 0.037 0.000 0.899 358 R HN 0.929 nan 8.270 nan 0.000 0.458 359 G N 0.032 108.851 108.800 0.033 0.000 2.907 359 G HA2 -0.194 3.783 3.960 0.030 0.000 0.242 359 G HA3 -0.194 3.783 3.960 0.030 0.000 0.242 359 G C 0.942 175.835 174.900 -0.012 0.000 1.448 359 G CA 1.348 46.458 45.100 0.017 0.000 0.911 359 G HN 0.703 nan 8.290 nan 0.000 0.553 360 A N 0.254 123.022 122.820 -0.088 0.000 1.906 360 A HA 0.041 4.379 4.320 0.030 0.000 0.236 360 A C 1.122 178.530 177.584 -0.293 0.000 1.793 360 A CA 3.598 55.440 52.037 -0.325 0.000 0.813 360 A CB -0.910 17.764 19.000 -0.543 0.000 0.841 360 A HN 2.651 nan 8.150 nan 0.000 0.491 361 H N -3.712 115.438 119.070 0.133 0.000 3.188 361 H HA 0.614 5.188 4.556 0.029 0.000 0.325 361 H C -0.536 174.901 175.328 0.181 0.000 1.033 361 H CA -0.482 55.661 56.048 0.158 0.000 1.443 361 H CB -0.061 29.813 29.762 0.187 0.000 1.968 361 H HN 0.335 nan 8.280 nan 0.000 0.449 362 T N 1.087 115.818 114.554 0.295 0.000 2.676 362 T HA 0.697 5.065 4.350 0.030 0.000 0.269 362 T C -0.423 174.405 174.700 0.213 0.000 0.952 362 T CA -1.028 61.219 62.100 0.245 0.000 1.040 362 T CB 1.489 70.461 68.868 0.174 0.000 1.352 362 T HN 0.836 nan 8.240 nan 0.000 0.554 363 N N -1.239 117.554 118.700 0.155 0.000 2.598 363 N HA 0.321 5.079 4.740 0.030 0.000 0.263 363 N C -0.499 175.047 175.510 0.060 0.000 1.254 363 N CA -0.667 52.459 53.050 0.126 0.000 0.863 363 N CB 0.712 39.271 38.487 0.119 0.000 1.586 363 N HN 0.307 nan 8.380 nan 0.000 0.491 364 D N 0.412 120.893 120.400 0.136 0.000 2.126 364 D HA -0.159 4.499 4.640 0.030 0.000 0.190 364 D C 1.694 178.002 176.300 0.014 0.000 1.001 364 D CA 1.684 55.811 54.000 0.211 0.000 0.841 364 D CB -0.285 40.695 40.800 0.300 0.000 0.949 364 D HN 0.399 nan 8.370 nan 0.000 0.446 365 V N 1.045 120.788 119.914 -0.286 0.000 2.282 365 V HA -0.304 3.834 4.120 0.030 0.000 0.249 365 V C 2.405 178.092 176.094 -0.679 0.000 1.057 365 V CA 1.972 63.902 62.300 -0.616 0.000 1.032 365 V CB -0.605 30.453 31.823 -1.275 0.000 0.645 365 V HN 0.113 nan 8.190 nan 0.000 0.447 366 K N 0.499 120.497 120.400 -0.670 0.000 2.020 366 K HA -0.242 4.096 4.320 0.030 0.000 0.212 366 K C 2.200 178.629 176.600 -0.284 0.000 1.050 366 K CA 1.927 57.980 56.287 -0.390 0.000 0.929 366 K CB -0.560 31.855 32.500 -0.141 0.000 0.714 366 K HN 0.600 nan 8.250 nan 0.000 0.443 367 Q N -0.177 119.508 119.800 -0.192 0.000 2.030 367 Q HA -0.180 4.177 4.340 0.030 0.000 0.204 367 Q C 2.081 177.691 176.000 -0.650 0.000 0.986 367 Q CA 1.613 57.287 55.803 -0.214 0.000 0.843 367 Q CB -0.457 28.378 28.738 0.162 0.000 0.904 367 Q HN 0.318 nan 8.270 nan 0.000 0.420 368 L N 0.992 121.736 121.223 -0.798 0.000 2.010 368 L HA -0.273 4.085 4.340 0.030 0.000 0.219 368 L C 2.195 178.561 176.870 -0.839 0.000 1.077 368 L CA 2.367 56.512 54.840 -1.158 0.000 0.773 368 L CB -1.267 40.377 42.059 -0.692 0.000 0.892 368 L HN 0.147 nan 8.230 nan 0.000 0.436 369 T N -0.101 114.084 114.554 -0.614 0.000 2.624 369 T HA -0.244 4.124 4.350 0.030 0.000 0.268 369 T C 1.643 176.067 174.700 -0.460 0.000 1.041 369 T CA 2.059 63.860 62.100 -0.498 0.000 1.159 369 T CB -0.305 68.398 68.868 -0.274 0.000 0.863 369 T HN 0.596 nan 8.240 nan 0.000 0.434 370 E N 0.870 120.827 120.200 -0.404 0.000 2.153 370 E HA -0.066 4.302 4.350 0.030 0.000 0.194 370 E C 2.525 178.862 176.600 -0.439 0.000 0.988 370 E CA 0.893 57.083 56.400 -0.350 0.000 0.811 370 E CB -0.226 29.305 29.700 -0.281 0.000 0.746 370 E HN 0.520 nan 8.360 nan 0.000 0.466 371 A N 1.582 124.063 122.820 -0.565 0.000 1.835 371 A HA -0.165 4.173 4.320 0.030 0.000 0.215 371 A C 2.607 179.936 177.584 -0.426 0.000 1.199 371 A CA 1.475 53.206 52.037 -0.511 0.000 0.615 371 A CB -1.028 17.587 19.000 -0.641 0.000 0.838 371 A HN 0.107 nan 8.150 nan 0.000 0.444 372 V N 0.635 120.225 119.914 -0.539 0.000 2.236 372 V HA -0.395 3.743 4.120 0.030 0.000 0.255 372 V C 2.843 178.688 176.094 -0.416 0.000 1.068 372 V CA 2.633 64.555 62.300 -0.630 0.000 1.044 372 V CB -0.932 30.306 31.823 -0.974 0.000 0.653 372 V HN 0.745 nan 8.190 nan 0.000 0.448 373 Q N 0.421 119.987 119.800 -0.391 0.000 1.998 373 Q HA -0.273 4.085 4.340 0.030 0.000 0.209 373 Q C 2.314 178.195 176.000 -0.197 0.000 1.002 373 Q CA 2.310 57.960 55.803 -0.255 0.000 0.858 373 Q CB -0.420 28.183 28.738 -0.226 0.000 0.932 373 Q HN 0.663 nan 8.270 nan 0.000 0.416 374 K N 0.137 120.384 120.400 -0.256 0.000 2.034 374 K HA -0.171 4.167 4.320 0.030 0.000 0.214 374 K C 2.414 178.922 176.600 -0.153 0.000 1.051 374 K CA 1.691 57.833 56.287 -0.241 0.000 0.931 374 K CB -0.548 31.686 32.500 -0.442 0.000 0.715 374 K HN 0.331 nan 8.250 nan 0.000 0.446 375 I N 1.350 121.823 120.570 -0.162 0.000 2.118 375 I HA -0.318 3.870 4.170 0.030 0.000 0.241 375 I C 2.382 178.492 176.117 -0.011 0.000 1.070 375 I CA 1.632 62.853 61.300 -0.132 0.000 1.327 375 I CB -0.802 37.135 38.000 -0.104 0.000 1.034 375 I HN 0.250 nan 8.210 nan 0.000 0.405 376 T N -0.004 114.584 114.554 0.057 0.000 2.665 376 T HA -0.207 4.161 4.350 0.030 0.000 0.268 376 T C 1.871 176.581 174.700 0.016 0.000 1.035 376 T CA 2.163 64.320 62.100 0.095 0.000 1.151 376 T CB -0.511 68.396 68.868 0.065 0.000 0.862 376 T HN 0.398 nan 8.240 nan 0.000 0.438 377 T N 1.518 116.054 114.554 -0.030 0.000 2.652 377 T HA -0.124 4.243 4.350 0.030 0.000 0.267 377 T C 1.893 176.549 174.700 -0.072 0.000 1.039 377 T CA 1.461 63.534 62.100 -0.046 0.000 1.153 377 T CB -0.361 68.470 68.868 -0.062 0.000 0.863 377 T HN 0.499 nan 8.240 nan 0.000 0.428 378 E N 0.639 120.787 120.200 -0.086 0.000 2.048 378 E HA -0.197 4.171 4.350 0.030 0.000 0.202 378 E C 2.482 178.954 176.600 -0.213 0.000 1.021 378 E CA 1.706 58.021 56.400 -0.142 0.000 0.825 378 E CB -0.120 29.515 29.700 -0.107 0.000 0.756 378 E HN 0.415 nan 8.360 nan 0.000 0.454 379 S N 0.733 116.383 115.700 -0.083 0.000 2.380 379 S HA -0.262 4.225 4.470 0.030 0.000 0.229 379 S C 2.025 176.599 174.600 -0.044 0.000 1.050 379 S CA 1.692 59.934 58.200 0.069 0.000 1.100 379 S CB -0.583 62.740 63.200 0.205 0.000 0.984 379 S HN 0.273 nan 8.310 nan 0.000 0.434 380 I N 1.300 121.857 120.570 -0.022 0.000 2.118 380 I HA -0.210 3.978 4.170 0.030 0.000 0.241 380 I C 2.309 178.353 176.117 -0.121 0.000 1.070 380 I CA 1.220 62.501 61.300 -0.032 0.000 1.327 380 I CB -0.646 37.348 38.000 -0.011 0.000 1.034 380 I HN 0.149 nan 8.210 nan 0.000 0.405 381 V N 0.972 120.787 119.914 -0.165 0.000 2.380 381 V HA -0.305 3.833 4.120 0.030 0.000 0.251 381 V C 2.132 178.040 176.094 -0.310 0.000 1.063 381 V CA 1.985 64.168 62.300 -0.196 0.000 1.055 381 V CB -0.478 31.233 31.823 -0.186 0.000 0.657 381 V HN 0.359 nan 8.190 nan 0.000 0.455 382 I N -2.007 118.241 120.570 -0.538 0.000 2.364 382 I HA -0.078 4.110 4.170 0.030 0.000 0.241 382 I C 1.983 177.597 176.117 -0.839 0.000 1.082 382 I CA 1.145 61.924 61.300 -0.868 0.000 1.401 382 I CB -0.247 36.809 38.000 -1.573 0.000 1.126 382 I HN 0.348 nan 8.210 nan 0.000 0.429 383 W N 1.064 122.197 121.300 -0.278 0.000 3.278 383 W HA 0.337 5.015 4.660 0.029 0.000 0.308 383 W C 1.469 177.890 176.519 -0.163 0.000 1.253 383 W CA 0.595 57.730 57.345 -0.349 0.000 1.759 383 W CB -0.791 28.336 29.460 -0.554 0.000 1.093 383 W HN 0.399 nan 8.180 nan 0.000 0.648 384 G N 2.134 110.936 108.800 0.003 0.000 2.180 384 G HA2 -0.330 3.647 3.960 0.030 0.000 0.263 384 G HA3 -0.330 3.647 3.960 0.030 0.000 0.263 384 G C 0.330 175.272 174.900 0.070 0.000 0.989 384 G CA 1.230 46.348 45.100 0.030 0.000 0.692 384 G HN 0.393 nan 8.290 nan 0.000 0.526 385 K N -1.573 118.890 120.400 0.105 0.000 2.548 385 K HA 0.732 5.070 4.320 0.030 0.000 0.282 385 K C -0.629 176.024 176.600 0.089 0.000 1.006 385 K CA -0.433 55.910 56.287 0.093 0.000 0.892 385 K CB 1.229 33.785 32.500 0.093 0.000 1.499 385 K HN 0.535 nan 8.250 nan 0.000 0.433 386 T N -0.786 113.797 114.554 0.048 0.000 2.855 386 T HA 0.548 4.915 4.350 0.030 0.000 0.281 386 T C -2.608 172.027 174.700 -0.110 0.000 1.007 386 T CA -1.801 60.306 62.100 0.011 0.000 1.009 386 T CB 1.152 70.062 68.868 0.071 0.000 0.983 386 T HN 0.378 nan 8.240 nan 0.000 0.455 387 P HA 0.282 nan 4.420 nan 0.000 0.275 387 P C -0.592 176.325 177.300 -0.637 0.000 1.228 387 P CA -0.653 62.110 63.100 -0.563 0.000 0.786 387 P CB 0.398 31.596 31.700 -0.837 0.000 0.927 388 K N 2.284 122.440 120.400 -0.407 0.000 2.270 388 K HA 0.367 4.705 4.320 0.030 0.000 0.276 388 K C -0.406 176.015 176.600 -0.298 0.000 1.023 388 K CA -0.091 56.082 56.287 -0.190 0.000 0.955 388 K CB 0.284 32.717 32.500 -0.111 0.000 0.975 388 K HN 0.295 nan 8.250 nan 0.000 0.471 389 F N 1.071 120.986 119.950 -0.058 0.000 2.470 389 F HA 0.325 4.868 4.527 0.027 0.000 0.329 389 F C 0.228 176.049 175.800 0.035 0.000 1.072 389 F CA -0.945 57.026 58.000 -0.049 0.000 0.989 389 F CB 1.422 40.362 39.000 -0.099 0.000 1.193 389 F HN 0.192 nan 8.300 nan 0.000 0.481 390 K N 3.109 123.638 120.400 0.215 0.000 2.449 390 K HA 0.567 4.905 4.320 0.030 0.000 0.257 390 K C -1.358 175.338 176.600 0.161 0.000 0.989 390 K CA -0.130 56.256 56.287 0.165 0.000 0.916 390 K CB 0.833 33.386 32.500 0.089 0.000 1.136 390 K HN 0.478 nan 8.250 nan 0.000 0.439 391 L N 4.443 125.796 121.223 0.218 0.000 2.346 391 L HA 0.550 4.908 4.340 0.030 0.000 0.276 391 L C -1.822 175.163 176.870 0.192 0.000 1.006 391 L CA -2.105 52.801 54.840 0.109 0.000 0.817 391 L CB 2.270 44.222 42.059 -0.178 0.000 1.272 391 L HN 0.381 nan 8.230 nan 0.000 0.421 392 P HA 0.125 nan 4.420 nan 0.000 0.237 392 P C -0.548 176.935 177.300 0.305 0.000 1.723 392 P CA 0.550 63.779 63.100 0.215 0.000 0.882 392 P CB 0.127 31.919 31.700 0.153 0.000 1.810 393 I N -0.987 119.840 120.570 0.429 0.000 2.692 393 I HA 0.242 4.430 4.170 0.030 0.000 0.293 393 I C -0.770 175.530 176.117 0.306 0.000 1.200 393 I CA -0.980 60.467 61.300 0.244 0.000 1.036 393 I CB 2.796 40.798 38.000 0.004 0.000 1.258 393 I HN -0.160 nan 8.210 nan 0.000 0.421 394 Q N 5.439 125.205 119.800 -0.056 0.000 2.354 394 Q HA 0.230 4.588 4.340 0.030 0.000 0.244 394 Q C 0.451 176.556 176.000 0.175 0.000 0.969 394 Q CA -0.597 55.011 55.803 -0.326 0.000 0.885 394 Q CB 1.379 29.860 28.738 -0.428 0.000 1.241 394 Q HN 0.525 nan 8.270 nan 0.000 0.461 395 K N 1.765 122.256 120.400 0.151 0.000 2.147 395 K HA -0.167 4.171 4.320 0.030 0.000 0.205 395 K C 1.540 178.323 176.600 0.306 0.000 1.049 395 K CA 1.388 57.867 56.287 0.320 0.000 0.936 395 K CB 0.197 32.728 32.500 0.052 0.000 0.722 395 K HN 0.517 nan 8.250 nan 0.000 0.446 396 E N 0.106 120.386 120.200 0.134 0.000 2.031 396 E HA -0.113 4.254 4.350 0.030 0.000 0.193 396 E C 2.064 178.753 176.600 0.148 0.000 0.994 396 E CA 1.644 58.109 56.400 0.108 0.000 0.800 396 E CB -0.573 29.144 29.700 0.028 0.000 0.752 396 E HN 0.193 nan 8.360 nan 0.000 0.447 397 T N 0.821 115.455 114.554 0.133 0.000 2.624 397 T HA -0.233 4.134 4.350 0.030 0.000 0.268 397 T C 1.357 176.213 174.700 0.259 0.000 1.041 397 T CA 1.539 63.722 62.100 0.138 0.000 1.159 397 T CB -0.559 68.358 68.868 0.082 0.000 0.863 397 T HN 0.430 nan 8.240 nan 0.000 0.434 398 W N 2.046 123.473 121.300 0.212 0.000 2.333 398 W HA -0.148 4.528 4.660 0.026 0.000 0.316 398 W C 2.114 178.959 176.519 0.544 0.000 1.215 398 W CA 1.300 58.847 57.345 0.337 0.000 1.278 398 W CB -0.262 29.419 29.460 0.369 0.000 1.154 398 W HN 0.247 nan 8.180 nan 0.000 0.486 399 E N 0.013 120.416 120.200 0.338 0.000 2.085 399 E HA -0.197 4.171 4.350 0.030 0.000 0.194 399 E C 2.051 178.586 176.600 -0.107 0.000 0.994 399 E CA 2.313 58.821 56.400 0.179 0.000 0.801 399 E CB -0.652 29.194 29.700 0.243 0.000 0.743 399 E HN 0.240 nan 8.360 nan 0.000 0.453 400 T N 0.134 114.685 114.554 -0.005 0.000 2.684 400 T HA -0.189 4.179 4.350 0.030 0.000 0.267 400 T C 1.326 175.972 174.700 -0.090 0.000 1.036 400 T CA 1.567 63.637 62.100 -0.050 0.000 1.148 400 T CB -0.406 68.476 68.868 0.024 0.000 0.863 400 T HN 0.379 nan 8.240 nan 0.000 0.436 401 W N 1.599 122.775 121.300 -0.206 0.000 2.378 401 W HA -0.061 4.620 4.660 0.035 0.000 0.313 401 W C 2.331 178.677 176.519 -0.289 0.000 1.197 401 W CA 1.224 58.438 57.345 -0.218 0.000 1.304 401 W CB -0.494 28.853 29.460 -0.187 0.000 1.148 401 W HN 0.474 nan 8.180 nan 0.000 0.494 402 W N 1.584 122.469 121.300 -0.692 0.000 2.388 402 W HA -0.120 4.556 4.660 0.027 0.000 0.294 402 W C 1.823 178.002 176.519 -0.567 0.000 1.212 402 W CA 2.333 59.114 57.345 -0.940 0.000 1.271 402 W CB -1.664 27.114 29.460 -1.137 0.000 1.126 402 W HN 0.059 nan 8.180 nan 0.000 0.535 403 T N -1.086 112.574 114.554 -1.489 0.000 2.929 403 T HA -0.164 4.204 4.350 0.030 0.000 0.271 403 T C 1.410 175.693 174.700 -0.694 0.000 1.085 403 T CA 1.726 63.005 62.100 -1.370 0.000 1.125 403 T CB -0.406 67.822 68.868 -1.066 0.000 0.874 403 T HN 0.355 nan 8.240 nan 0.000 0.494 404 E N -0.951 118.913 120.200 -0.560 0.000 2.447 404 E HA 0.187 4.555 4.350 0.030 0.000 0.204 404 E C -0.264 176.136 176.600 -0.333 0.000 0.977 404 E CA -0.500 55.678 56.400 -0.370 0.000 0.950 404 E CB 0.226 29.756 29.700 -0.283 0.000 0.975 404 E HN 0.545 nan 8.360 nan 0.000 0.496 405 Y N 1.879 121.771 120.300 -0.680 0.000 2.578 405 Y HA -0.182 4.387 4.550 0.032 0.000 0.339 405 Y C 1.256 176.930 175.900 -0.377 0.000 1.231 405 Y CA -0.185 57.508 58.100 -0.679 0.000 1.461 405 Y CB 0.405 38.125 38.460 -1.234 0.000 1.323 405 Y HN 0.158 nan 8.280 nan 0.000 0.590 406 W N 3.898 124.715 121.300 -0.806 0.000 2.467 406 W HA -0.014 4.664 4.660 0.030 0.000 0.275 406 W C -0.280 176.037 176.519 -0.337 0.000 1.239 406 W CA 0.397 57.430 57.345 -0.519 0.000 1.266 406 W CB -0.216 28.926 29.460 -0.529 0.000 1.112 406 W HN 0.533 nan 8.180 nan 0.000 0.576 407 Q N 1.336 120.307 119.800 -1.381 0.000 2.214 407 Q HA 0.513 4.871 4.340 0.030 0.000 0.251 407 Q C -0.315 175.496 176.000 -0.315 0.000 0.936 407 Q CA -0.465 54.674 55.803 -1.107 0.000 0.894 407 Q CB 1.907 29.621 28.738 -1.707 0.000 1.252 407 Q HN 0.042 nan 8.270 nan 0.000 0.448 408 A N 2.258 124.986 122.820 -0.153 0.000 2.450 408 A HA 0.416 4.754 4.320 0.030 0.000 0.255 408 A C -0.176 177.440 177.584 0.054 0.000 1.096 408 A CA 0.304 52.344 52.037 0.006 0.000 0.778 408 A CB 0.720 19.733 19.000 0.022 0.000 1.031 408 A HN 0.651 nan 8.150 nan 0.000 0.494 409 T N 1.257 115.907 114.554 0.159 0.000 2.868 409 T HA 0.595 4.963 4.350 0.030 0.000 0.306 409 T C -2.056 172.837 174.700 0.322 0.000 1.224 409 T CA -0.285 61.948 62.100 0.222 0.000 1.012 409 T CB 0.934 69.967 68.868 0.275 0.000 1.221 409 T HN 1.162 nan 8.240 nan 0.000 0.499 410 W N 3.535 124.860 121.300 0.041 0.000 3.419 410 W HA 0.700 5.380 4.660 0.033 0.000 0.298 410 W C -2.577 173.801 176.519 -0.235 0.000 1.260 410 W CA -0.919 56.381 57.345 -0.075 0.000 1.199 410 W CB 0.986 30.377 29.460 -0.115 0.000 1.349 410 W HN 0.654 nan 8.180 nan 0.000 0.557 411 I N 6.479 126.347 120.570 -1.170 0.000 2.439 411 I HA 0.287 4.475 4.170 0.030 0.000 0.285 411 I C -1.918 173.241 176.117 -1.598 0.000 1.021 411 I CA -2.069 58.387 61.300 -1.407 0.000 1.091 411 I CB 1.824 38.872 38.000 -1.587 0.000 1.242 411 I HN 0.090 nan 8.210 nan 0.000 0.439 412 P HA -0.101 nan 4.420 nan 0.000 0.270 412 P C -0.180 176.942 177.300 -0.297 0.000 1.221 412 P CA -0.216 62.272 63.100 -1.021 0.000 0.788 412 P CB 0.420 31.836 31.700 -0.474 0.000 0.904 413 E N 2.028 122.213 120.200 -0.026 0.000 2.966 413 E HA -0.106 4.262 4.350 0.030 0.000 0.254 413 E C -0.781 175.915 176.600 0.160 0.000 0.923 413 E CA 0.424 56.856 56.400 0.055 0.000 0.960 413 E CB 0.029 29.764 29.700 0.058 0.000 0.901 413 E HN 0.377 nan 8.360 nan 0.000 0.525 414 W N 3.488 124.720 121.300 -0.113 0.000 3.047 414 W HA 0.649 5.323 4.660 0.023 0.000 0.341 414 W C -1.401 175.092 176.519 -0.043 0.000 1.225 414 W CA -1.114 56.185 57.345 -0.077 0.000 1.150 414 W CB 0.759 30.081 29.460 -0.230 0.000 1.470 414 W HN 0.511 nan 8.180 nan 0.000 0.578 415 E N 1.454 121.773 120.200 0.198 0.000 2.275 415 E HA 0.362 4.729 4.350 0.030 0.000 0.270 415 E C -1.704 175.089 176.600 0.323 0.000 0.882 415 E CA -0.881 55.526 56.400 0.011 0.000 0.758 415 E CB 2.532 32.239 29.700 0.012 0.000 1.195 415 E HN 0.298 nan 8.360 nan 0.000 0.419 416 F N 4.859 124.875 119.950 0.110 0.000 2.529 416 F HA 0.332 4.866 4.527 0.012 0.000 0.365 416 F C -0.994 174.900 175.800 0.155 0.000 1.102 416 F CA -0.132 58.038 58.000 0.283 0.000 1.271 416 F CB 0.923 40.048 39.000 0.210 0.000 1.120 416 F HN 0.163 nan 8.300 nan 0.000 0.579 417 V N 6.781 126.343 119.914 -0.586 0.000 2.495 417 V HA 0.332 4.470 4.120 0.030 0.000 0.298 417 V C -0.498 174.933 176.094 -1.104 0.000 1.031 417 V CA -0.842 61.081 62.300 -0.629 0.000 0.871 417 V CB 1.447 33.142 31.823 -0.213 0.000 0.988 417 V HN 0.864 nan 8.190 nan 0.000 0.432 418 N N 4.298 122.425 118.700 -0.955 0.000 3.259 418 N HA 0.102 4.860 4.740 0.030 0.000 0.308 418 N C -0.141 175.263 175.510 -0.177 0.000 1.334 418 N CA 0.282 52.998 53.050 -0.557 0.000 1.202 418 N CB -0.136 38.256 38.487 -0.159 0.000 1.485 418 N HN 0.724 nan 8.380 nan 0.000 0.549 419 T N 1.501 115.966 114.554 -0.148 0.000 2.832 419 T HA 0.415 4.783 4.350 0.030 0.000 0.313 419 T C -2.591 172.116 174.700 0.011 0.000 1.035 419 T CA -2.023 60.050 62.100 -0.046 0.000 0.950 419 T CB 0.371 69.214 68.868 -0.041 0.000 0.984 419 T HN 0.190 nan 8.240 nan 0.000 0.486 420 P HA 0.242 nan 4.420 nan 0.000 0.269 420 P C -2.421 174.894 177.300 0.026 0.000 1.215 420 P CA -1.012 62.113 63.100 0.042 0.000 0.780 420 P CB -0.000 31.723 31.700 0.039 0.000 0.898 421 P HA 0.225 nan 4.420 nan 0.000 0.286 421 P C -0.712 176.616 177.300 0.046 0.000 1.269 421 P CA -0.078 63.040 63.100 0.030 0.000 0.787 421 P CB 0.764 32.476 31.700 0.020 0.000 0.920 422 L N 2.711 123.974 121.223 0.065 0.000 2.436 422 L HA 0.284 4.642 4.340 0.030 0.000 0.265 422 L C 0.968 177.857 176.870 0.031 0.000 1.168 422 L CA -1.064 53.837 54.840 0.102 0.000 0.815 422 L CB 0.895 43.045 42.059 0.151 0.000 1.109 422 L HN 0.261 nan 8.230 nan 0.000 0.462 423 V N 0.306 120.252 119.914 0.054 0.000 2.432 423 V HA 0.553 4.691 4.120 0.030 0.000 0.275 423 V C -0.385 175.648 176.094 -0.102 0.000 1.043 423 V CA -0.554 61.749 62.300 0.005 0.000 0.925 423 V CB 0.912 32.799 31.823 0.108 0.000 0.985 423 V HN 0.857 nan 8.190 nan 0.000 0.466 424 K N 4.761 124.994 120.400 -0.278 0.000 2.444 424 K HA 0.700 5.038 4.320 0.030 0.000 0.252 424 K C -0.984 175.337 176.600 -0.465 0.000 0.993 424 K CA -1.010 55.075 56.287 -0.336 0.000 0.847 424 K CB 1.538 33.820 32.500 -0.363 0.000 1.340 424 K HN 0.610 nan 8.250 nan 0.000 0.446 425 L N 2.706 123.756 121.223 -0.289 0.000 2.456 425 L HA 0.165 4.523 4.340 0.030 0.000 0.277 425 L C 0.269 177.009 176.870 -0.218 0.000 1.124 425 L CA -0.345 54.373 54.840 -0.203 0.000 0.880 425 L CB -0.022 41.992 42.059 -0.076 0.000 1.192 425 L HN 0.665 nan 8.230 nan 0.000 0.463 426 W N 3.444 124.740 121.300 -0.007 0.000 2.392 426 W HA -0.138 4.540 4.660 0.030 0.000 0.279 426 W C 0.535 177.184 176.519 0.216 0.000 1.225 426 W CA 0.524 57.935 57.345 0.111 0.000 1.233 426 W CB -0.235 29.341 29.460 0.194 0.000 1.122 426 W HN 0.556 nan 8.180 nan 0.000 0.561 427 Y N -4.108 116.339 120.300 0.245 0.000 2.779 427 Y HA 0.563 5.129 4.550 0.028 0.000 0.340 427 Y C -1.194 174.793 175.900 0.145 0.000 1.252 427 Y CA -2.236 55.966 58.100 0.169 0.000 1.072 427 Y CB 0.527 39.088 38.460 0.168 0.000 1.343 427 Y HN -0.191 nan 8.280 nan 0.000 0.450 428 Q N 1.948 121.884 119.800 0.227 0.000 2.313 428 Q HA 0.453 4.811 4.340 0.030 0.000 0.255 428 Q C -1.733 174.405 176.000 0.230 0.000 0.944 428 Q CA -0.669 55.214 55.803 0.132 0.000 0.881 428 Q CB 2.660 31.441 28.738 0.072 0.000 1.375 428 Q HN 0.791 nan 8.270 nan 0.000 0.422 429 L N 2.454 123.822 121.223 0.241 0.000 2.453 429 L HA 0.152 4.510 4.340 0.030 0.000 0.272 429 L C 0.783 177.766 176.870 0.189 0.000 1.182 429 L CA -0.211 54.756 54.840 0.213 0.000 0.858 429 L CB 0.180 42.340 42.059 0.168 0.000 1.120 429 L HN 0.406 nan 8.230 nan 0.000 0.474 430 E N 2.828 123.167 120.200 0.232 0.000 2.418 430 E HA -0.008 4.360 4.350 0.030 0.000 0.261 430 E C 0.586 177.367 176.600 0.302 0.000 1.070 430 E CA 0.006 56.541 56.400 0.226 0.000 0.931 430 E CB 0.728 30.556 29.700 0.215 0.000 0.954 430 E HN 0.416 nan 8.360 nan 0.000 0.439 431 K N 1.038 121.533 120.400 0.157 0.000 2.243 431 K HA -0.039 4.299 4.320 0.030 0.000 0.201 431 K C 0.671 177.332 176.600 0.102 0.000 1.051 431 K CA 0.785 57.158 56.287 0.144 0.000 0.970 431 K CB 0.309 32.839 32.500 0.049 0.000 0.755 431 K HN 0.601 nan 8.250 nan 0.000 0.465 432 E N 0.253 120.335 120.200 -0.197 0.000 2.446 432 E HA 0.379 4.747 4.350 0.030 0.000 0.276 432 E C -3.048 172.803 176.600 -1.248 0.000 0.969 432 E CA -2.677 53.332 56.400 -0.652 0.000 0.800 432 E CB 1.310 30.834 29.700 -0.293 0.000 1.341 432 E HN -0.301 nan 8.360 nan 0.000 0.460 433 P HA 0.050 nan 4.420 nan 0.000 0.268 433 P C -0.591 176.526 177.300 -0.306 0.000 1.208 433 P CA 0.159 62.803 63.100 -0.760 0.000 0.777 433 P CB 0.373 31.874 31.700 -0.332 0.000 0.875 434 I N 2.048 122.554 120.570 -0.108 0.000 2.312 434 I HA 0.110 4.298 4.170 0.030 0.000 0.291 434 I C 0.107 176.217 176.117 -0.011 0.000 1.031 434 I CA -0.869 60.412 61.300 -0.032 0.000 1.293 434 I CB 0.820 38.840 38.000 0.033 0.000 1.403 434 I HN 0.005 nan 8.210 nan 0.000 0.484 435 V N 5.909 125.810 119.914 -0.021 0.000 2.585 435 V HA 0.209 4.347 4.120 0.030 0.000 0.296 435 V C 1.157 177.257 176.094 0.010 0.000 1.035 435 V CA 0.474 62.770 62.300 -0.007 0.000 1.084 435 V CB 0.577 32.392 31.823 -0.013 0.000 0.953 435 V HN 1.140 nan 8.190 nan 0.000 0.483 436 G N 3.520 112.331 108.800 0.019 0.000 2.291 436 G HA2 0.161 4.139 3.960 0.030 0.000 0.271 436 G HA3 0.161 4.139 3.960 0.030 0.000 0.271 436 G C -0.043 174.879 174.900 0.037 0.000 1.099 436 G CA 0.180 45.295 45.100 0.025 0.000 0.919 436 G HN 1.673 nan 8.290 nan 0.000 0.496 437 A N -0.796 122.055 122.820 0.050 0.000 2.515 437 A HA 0.847 5.184 4.320 0.030 0.000 0.298 437 A C -0.073 177.568 177.584 0.095 0.000 1.059 437 A CA 0.020 52.101 52.037 0.073 0.000 0.698 437 A CB 1.273 20.319 19.000 0.076 0.000 1.289 437 A HN 0.704 nan 8.150 nan 0.000 0.404 438 E N 0.182 120.459 120.200 0.129 0.000 2.418 438 E HA 0.367 4.735 4.350 0.030 0.000 0.261 438 E C -0.615 176.110 176.600 0.208 0.000 1.070 438 E CA 0.478 56.964 56.400 0.145 0.000 0.931 438 E CB 0.507 30.340 29.700 0.222 0.000 0.954 438 E HN 0.503 nan 8.360 nan 0.000 0.439 439 T N 4.062 118.704 114.554 0.146 0.000 2.815 439 T HA 0.350 4.717 4.350 0.030 0.000 0.289 439 T C -1.217 173.596 174.700 0.188 0.000 1.000 439 T CA -0.456 61.757 62.100 0.189 0.000 0.958 439 T CB 0.083 69.050 68.868 0.165 0.000 0.944 439 T HN 0.221 nan 8.240 nan 0.000 0.442 440 F N 2.849 122.800 119.950 0.001 0.000 2.404 440 F HA 0.453 4.998 4.527 0.031 0.000 0.354 440 F C -0.194 175.620 175.800 0.023 0.000 1.122 440 F CA -1.249 56.772 58.000 0.034 0.000 1.080 440 F CB 0.707 39.635 39.000 -0.119 0.000 1.131 440 F HN 0.496 nan 8.300 nan 0.000 0.471 441 Y N 3.210 123.621 120.300 0.186 0.000 2.367 441 Y HA 0.496 5.065 4.550 0.030 0.000 0.342 441 Y C 0.141 176.147 175.900 0.176 0.000 0.979 441 Y CA -1.027 57.148 58.100 0.125 0.000 1.161 441 Y CB 1.068 39.563 38.460 0.059 0.000 1.155 441 Y HN 0.389 nan 8.280 nan 0.000 0.503 442 V N 0.162 120.216 119.914 0.234 0.000 2.769 442 V HA 0.834 4.972 4.120 0.030 0.000 0.312 442 V C -0.933 175.243 176.094 0.137 0.000 1.058 442 V CA -0.575 61.856 62.300 0.218 0.000 0.952 442 V CB 2.196 34.125 31.823 0.176 0.000 1.019 442 V HN 0.606 nan 8.190 nan 0.000 0.445 443 D N 0.776 121.249 120.400 0.121 0.000 2.717 443 D HA 0.746 5.404 4.640 0.030 0.000 0.223 443 D C -0.571 175.769 176.300 0.066 0.000 1.240 443 D CA 0.449 54.492 54.000 0.071 0.000 0.801 443 D CB 2.236 43.063 40.800 0.045 0.000 1.556 443 D HN 1.234 nan 8.370 nan 0.000 0.462 444 G N 0.099 108.930 108.800 0.051 0.000 2.753 444 G HA2 0.761 4.738 3.960 0.030 0.000 0.295 444 G HA3 0.761 4.738 3.960 0.030 0.000 0.295 444 G C -1.604 173.323 174.900 0.045 0.000 1.437 444 G CA -0.204 44.926 45.100 0.050 0.000 1.094 444 G HN 0.539 nan 8.290 nan 0.000 0.540 445 A N 0.317 123.163 122.820 0.043 0.000 2.475 445 A HA 1.047 5.385 4.320 0.030 0.000 0.301 445 A C -0.378 177.232 177.584 0.043 0.000 1.059 445 A CA -0.147 51.919 52.037 0.049 0.000 0.710 445 A CB 1.922 20.956 19.000 0.056 0.000 1.288 445 A HN 2.342 nan 8.150 nan 0.000 0.408 446 A N 1.387 124.234 122.820 0.045 0.000 2.486 446 A HA 0.684 5.022 4.320 0.030 0.000 0.300 446 A C -0.805 176.801 177.584 0.036 0.000 1.048 446 A CA -0.699 51.359 52.037 0.036 0.000 0.696 446 A CB 1.127 20.147 19.000 0.033 0.000 1.278 446 A HN 0.821 nan 8.150 nan 0.000 0.405 447 N N 1.274 119.991 118.700 0.029 0.000 2.452 447 N HA 0.020 4.777 4.740 0.030 0.000 0.266 447 N C 1.457 176.982 175.510 0.025 0.000 1.175 447 N CA 0.024 53.090 53.050 0.026 0.000 0.945 447 N CB 0.855 39.354 38.487 0.020 0.000 1.063 447 N HN 0.780 nan 8.380 nan 0.000 0.472 448 R N 3.945 124.461 120.500 0.026 0.000 2.083 448 R HA -0.141 4.217 4.340 0.030 0.000 0.237 448 R C 0.902 177.213 176.300 0.020 0.000 1.137 448 R CA 1.393 57.508 56.100 0.025 0.000 0.951 448 R CB -0.342 29.974 30.300 0.026 0.000 0.851 448 R HN 0.575 nan 8.270 nan 0.000 0.434 449 E N 0.915 121.125 120.200 0.017 0.000 2.046 449 E HA -0.121 4.247 4.350 0.030 0.000 0.190 449 E C 2.145 178.753 176.600 0.013 0.000 0.982 449 E CA 1.823 58.232 56.400 0.014 0.000 0.800 449 E CB -0.278 29.430 29.700 0.012 0.000 0.756 449 E HN 0.650 nan 8.360 nan 0.000 0.449 450 T N -1.103 113.459 114.554 0.013 0.000 3.067 450 T HA 0.037 4.405 4.350 0.030 0.000 0.261 450 T C 0.771 175.479 174.700 0.013 0.000 1.110 450 T CA 0.232 62.339 62.100 0.012 0.000 1.113 450 T CB -0.182 68.693 68.868 0.011 0.000 0.917 450 T HN 0.103 nan 8.240 nan 0.000 0.499 451 K N 0.012 120.421 120.400 0.015 0.000 3.117 451 K HA -0.131 4.207 4.320 0.030 0.000 0.269 451 K C -0.870 175.740 176.600 0.016 0.000 1.098 451 K CA 0.052 56.348 56.287 0.016 0.000 0.785 451 K CB -1.926 30.582 32.500 0.014 0.000 1.242 451 K HN 0.338 nan 8.250 nan 0.000 0.491 452 L N 0.683 121.916 121.223 0.017 0.000 2.280 452 L HA 0.516 4.874 4.340 0.030 0.000 0.287 452 L C 0.619 177.500 176.870 0.019 0.000 1.023 452 L CA 0.207 55.056 54.840 0.016 0.000 0.819 452 L CB 1.496 43.563 42.059 0.014 0.000 1.212 452 L HN 0.225 nan 8.230 nan 0.000 0.420 453 G N 3.233 112.046 108.800 0.020 0.000 2.600 453 G HA2 0.666 4.644 3.960 0.030 0.000 0.303 453 G HA3 0.666 4.644 3.960 0.030 0.000 0.303 453 G C -1.361 173.552 174.900 0.022 0.000 1.253 453 G CA -0.628 44.486 45.100 0.024 0.000 0.974 453 G HN 0.391 nan 8.290 nan 0.000 0.483 454 K N -0.452 119.963 120.400 0.025 0.000 2.482 454 K HA 0.663 5.001 4.320 0.030 0.000 0.251 454 K C -0.764 175.853 176.600 0.030 0.000 0.936 454 K CA -0.543 55.757 56.287 0.021 0.000 0.791 454 K CB 2.467 34.976 32.500 0.014 0.000 1.213 454 K HN 0.694 nan 8.250 nan 0.000 0.428 455 A N 1.507 124.346 122.820 0.032 0.000 2.384 455 A HA 0.979 5.317 4.320 0.030 0.000 0.312 455 A C -0.471 177.140 177.584 0.046 0.000 1.113 455 A CA -0.393 51.675 52.037 0.052 0.000 0.779 455 A CB 1.838 20.878 19.000 0.066 0.000 1.307 455 A HN 0.800 nan 8.150 nan 0.000 0.436 456 G N -0.964 107.886 108.800 0.083 0.000 2.320 456 G HA2 0.635 4.613 3.960 0.030 0.000 0.296 456 G HA3 0.635 4.613 3.960 0.030 0.000 0.296 456 G C -1.332 173.670 174.900 0.170 0.000 1.306 456 G CA 0.279 45.407 45.100 0.047 0.000 0.836 456 G HN 2.208 nan 8.290 nan 0.000 0.517 457 Y N -3.128 117.226 120.300 0.091 0.000 2.788 457 Y HA 0.850 5.418 4.550 0.031 0.000 0.335 457 Y C -1.456 174.480 175.900 0.061 0.000 1.287 457 Y CA -1.198 56.978 58.100 0.127 0.000 1.068 457 Y CB 1.331 39.949 38.460 0.263 0.000 1.340 457 Y HN 1.462 nan 8.280 nan 0.000 0.449 458 V N 1.245 121.349 119.914 0.316 0.000 3.000 458 V HA 0.760 4.898 4.120 0.030 0.000 0.300 458 V C -1.096 175.067 176.094 0.116 0.000 1.251 458 V CA 0.319 62.689 62.300 0.118 0.000 0.972 458 V CB 2.053 33.872 31.823 -0.007 0.000 1.065 458 V HN 1.527 nan 8.190 nan 0.000 0.431 459 T N 1.856 116.377 114.554 -0.056 0.000 2.942 459 T HA 0.388 4.755 4.350 0.030 0.000 0.289 459 T C 1.050 175.703 174.700 -0.079 0.000 1.044 459 T CA -0.100 61.892 62.100 -0.181 0.000 1.023 459 T CB 1.531 70.051 68.868 -0.579 0.000 1.123 459 T HN 0.953 nan 8.240 nan 0.000 0.512 460 N N 1.464 120.153 118.700 -0.018 0.000 2.348 460 N HA -0.157 4.600 4.740 0.030 0.000 0.185 460 N C 1.226 176.718 175.510 -0.031 0.000 1.019 460 N CA 0.788 53.836 53.050 -0.004 0.000 0.880 460 N CB -0.365 38.156 38.487 0.056 0.000 0.965 460 N HN 0.656 nan 8.380 nan 0.000 0.437 461 R N -0.560 119.906 120.500 -0.056 0.000 2.320 461 R HA 0.180 4.538 4.340 0.030 0.000 0.211 461 R C 1.103 177.373 176.300 -0.050 0.000 0.931 461 R CA 0.487 56.559 56.100 -0.046 0.000 1.071 461 R CB 0.033 30.305 30.300 -0.046 0.000 1.025 461 R HN 0.453 nan 8.270 nan 0.000 0.495 462 G N 1.141 109.905 108.800 -0.059 0.000 2.268 462 G HA2 -0.383 3.595 3.960 0.030 0.000 0.240 462 G HA3 -0.383 3.595 3.960 0.030 0.000 0.240 462 G C 0.307 175.179 174.900 -0.047 0.000 1.010 462 G CA 0.166 45.236 45.100 -0.050 0.000 0.618 462 G HN 0.424 nan 8.290 nan 0.000 0.516 463 R N 1.548 122.021 120.500 -0.046 0.000 2.756 463 R HA 0.435 4.793 4.340 0.030 0.000 0.264 463 R C 0.325 176.635 176.300 0.016 0.000 1.026 463 R CA 1.138 57.239 56.100 0.003 0.000 1.121 463 R CB 0.082 30.400 30.300 0.031 0.000 0.999 463 R HN 0.667 nan 8.270 nan 0.000 0.449 464 Q N 1.872 121.646 119.800 -0.045 0.000 2.578 464 Q HA 0.413 4.771 4.340 0.030 0.000 0.284 464 Q C -1.757 173.950 176.000 -0.489 0.000 0.960 464 Q CA -1.224 54.383 55.803 -0.328 0.000 0.809 464 Q CB 1.963 30.577 28.738 -0.207 0.000 1.462 464 Q HN 0.608 nan 8.270 nan 0.000 0.392 465 K N 0.209 120.113 120.400 -0.827 0.000 2.571 465 K HA 0.791 5.129 4.320 0.030 0.000 0.289 465 K C -2.144 174.219 176.600 -0.394 0.000 1.028 465 K CA -0.714 55.252 56.287 -0.534 0.000 0.895 465 K CB 2.882 35.064 32.500 -0.530 0.000 1.534 465 K HN 0.545 nan 8.250 nan 0.000 0.421 466 V N 0.926 120.725 119.914 -0.192 0.000 3.106 466 V HA 0.513 4.651 4.120 0.030 0.000 0.280 466 V C -2.134 173.931 176.094 -0.048 0.000 1.525 466 V CA -0.602 61.635 62.300 -0.104 0.000 0.999 466 V CB 2.109 33.878 31.823 -0.090 0.000 1.186 466 V HN 0.505 nan 8.190 nan 0.000 0.448 467 V N 3.652 123.556 119.914 -0.017 0.000 2.888 467 V HA 0.631 4.769 4.120 0.030 0.000 0.309 467 V C -0.157 175.940 176.094 0.005 0.000 1.114 467 V CA -0.505 61.794 62.300 -0.002 0.000 0.940 467 V CB 2.567 34.398 31.823 0.013 0.000 1.021 467 V HN 0.948 nan 8.190 nan 0.000 0.426 468 T N 5.333 119.890 114.554 0.005 0.000 2.799 468 T HA 0.728 5.095 4.350 0.030 0.000 0.286 468 T C -0.509 174.199 174.700 0.013 0.000 0.973 468 T CA -0.200 61.905 62.100 0.008 0.000 1.035 468 T CB 0.680 69.550 68.868 0.004 0.000 0.932 468 T HN 0.373 nan 8.240 nan 0.000 0.469 469 L N 2.629 123.862 121.223 0.016 0.000 2.365 469 L HA 0.545 4.902 4.340 0.030 0.000 0.273 469 L C 0.320 177.199 176.870 0.016 0.000 1.000 469 L CA -0.802 54.049 54.840 0.018 0.000 0.819 469 L CB 2.129 44.202 42.059 0.024 0.000 1.284 469 L HN 0.539 nan 8.230 nan 0.000 0.418 470 T N 0.161 114.724 114.554 0.014 0.000 2.895 470 T HA 0.201 4.569 4.350 0.030 0.000 0.283 470 T C -0.045 174.662 174.700 0.012 0.000 1.014 470 T CA -0.150 61.957 62.100 0.012 0.000 1.037 470 T CB 1.224 70.098 68.868 0.010 0.000 1.006 470 T HN 0.721 nan 8.240 nan 0.000 0.468 471 D N 0.917 121.323 120.400 0.011 0.000 2.751 471 D HA -0.150 4.508 4.640 0.030 0.000 0.233 471 D C 0.247 176.554 176.300 0.010 0.000 1.149 471 D CA 1.420 55.426 54.000 0.010 0.000 0.682 471 D CB -0.689 40.116 40.800 0.008 0.000 1.068 471 D HN 0.546 nan 8.370 nan 0.000 0.429 472 T N -1.878 112.683 114.554 0.013 0.000 2.876 472 T HA 0.796 5.164 4.350 0.030 0.000 0.277 472 T C 0.228 174.936 174.700 0.014 0.000 0.997 472 T CA 0.478 62.586 62.100 0.013 0.000 0.966 472 T CB 1.410 70.288 68.868 0.017 0.000 1.312 472 T HN 0.278 nan 8.240 nan 0.000 0.598 473 T N -0.734 113.828 114.554 0.015 0.000 2.812 473 T HA 0.414 4.782 4.350 0.030 0.000 0.294 473 T C 0.751 175.465 174.700 0.024 0.000 1.159 473 T CA -0.742 61.369 62.100 0.019 0.000 1.008 473 T CB 1.316 70.194 68.868 0.016 0.000 1.289 473 T HN 0.481 nan 8.240 nan 0.000 0.514 474 N N 0.169 118.889 118.700 0.033 0.000 2.062 474 N HA -0.139 4.619 4.740 0.030 0.000 0.191 474 N C 2.050 177.583 175.510 0.039 0.000 1.042 474 N CA 1.970 55.046 53.050 0.042 0.000 0.845 474 N CB -0.335 38.186 38.487 0.056 0.000 1.024 474 N HN 0.806 nan 8.380 nan 0.000 0.424 475 Q N 0.691 120.515 119.800 0.040 0.000 2.118 475 Q HA -0.302 4.056 4.340 0.030 0.000 0.211 475 Q C 1.551 177.535 176.000 -0.027 0.000 0.998 475 Q CA 1.901 57.720 55.803 0.026 0.000 0.872 475 Q CB -0.095 28.663 28.738 0.034 0.000 0.925 475 Q HN 0.332 nan 8.270 nan 0.000 0.414 476 K N -0.277 120.109 120.400 -0.024 0.000 2.002 476 K HA -0.118 4.220 4.320 0.030 0.000 0.209 476 K C 2.274 178.873 176.600 -0.003 0.000 1.048 476 K CA 1.969 58.237 56.287 -0.032 0.000 0.930 476 K CB -0.314 32.175 32.500 -0.018 0.000 0.714 476 K HN 0.321 nan 8.250 nan 0.000 0.438 477 T N 1.541 116.106 114.554 0.017 0.000 2.607 477 T HA -0.214 4.154 4.350 0.030 0.000 0.267 477 T C 1.671 176.396 174.700 0.042 0.000 1.049 477 T CA 1.671 63.792 62.100 0.034 0.000 1.162 477 T CB -0.413 68.477 68.868 0.038 0.000 0.863 477 T HN 0.330 nan 8.240 nan 0.000 0.424 478 E N 0.917 121.140 120.200 0.039 0.000 2.055 478 E HA -0.177 4.191 4.350 0.030 0.000 0.209 478 E C 2.305 178.930 176.600 0.041 0.000 1.036 478 E CA 1.508 57.938 56.400 0.050 0.000 0.849 478 E CB -0.541 29.196 29.700 0.062 0.000 0.767 478 E HN 0.400 nan 8.360 nan 0.000 0.461 479 L N 0.815 122.037 121.223 -0.001 0.000 1.997 479 L HA -0.295 4.062 4.340 0.030 0.000 0.216 479 L C 2.838 179.735 176.870 0.045 0.000 1.074 479 L CA 1.246 56.072 54.840 -0.024 0.000 0.763 479 L CB -0.709 41.275 42.059 -0.126 0.000 0.890 479 L HN 0.218 nan 8.230 nan 0.000 0.434 480 Q N -0.075 119.762 119.800 0.062 0.000 2.118 480 Q HA -0.299 4.059 4.340 0.030 0.000 0.211 480 Q C 2.302 178.389 176.000 0.145 0.000 0.998 480 Q CA 2.376 58.262 55.803 0.138 0.000 0.872 480 Q CB -0.478 28.322 28.738 0.103 0.000 0.925 480 Q HN 0.584 nan 8.270 nan 0.000 0.414 481 A N 0.647 123.532 122.820 0.108 0.000 1.859 481 A HA -0.218 4.120 4.320 0.030 0.000 0.217 481 A C 2.213 179.862 177.584 0.109 0.000 1.198 481 A CA 1.835 53.947 52.037 0.124 0.000 0.629 481 A CB -0.934 18.134 19.000 0.114 0.000 0.830 481 A HN 0.430 nan 8.150 nan 0.000 0.446 482 I N -1.885 118.733 120.570 0.081 0.000 2.208 482 I HA -0.289 3.899 4.170 0.030 0.000 0.245 482 I C 2.505 178.651 176.117 0.048 0.000 1.097 482 I CA 1.805 63.127 61.300 0.037 0.000 1.363 482 I CB -0.523 37.495 38.000 0.029 0.000 1.051 482 I HN 0.530 nan 8.210 nan 0.000 0.413 483 Y N 2.036 122.300 120.300 -0.060 0.000 2.070 483 Y HA -0.263 4.304 4.550 0.029 0.000 0.280 483 Y C 2.368 178.221 175.900 -0.079 0.000 1.148 483 Y CA 1.507 59.563 58.100 -0.073 0.000 1.125 483 Y CB -0.858 37.572 38.460 -0.049 0.000 0.975 483 Y HN 0.014 nan 8.280 nan 0.000 0.492 484 L N -0.139 120.977 121.223 -0.177 0.000 2.021 484 L HA -0.327 4.031 4.340 0.030 0.000 0.215 484 L C 2.792 179.505 176.870 -0.261 0.000 1.074 484 L CA 1.580 56.291 54.840 -0.215 0.000 0.760 484 L CB -1.317 40.780 42.059 0.063 0.000 0.889 484 L HN 0.314 nan 8.230 nan 0.000 0.433 485 A N 0.192 122.840 122.820 -0.286 0.000 1.892 485 A HA -0.220 4.118 4.320 0.030 0.000 0.218 485 A C 2.260 179.340 177.584 -0.840 0.000 1.188 485 A CA 1.916 53.514 52.037 -0.732 0.000 0.631 485 A CB -0.809 17.897 19.000 -0.489 0.000 0.822 485 A HN 0.389 nan 8.150 nan 0.000 0.447 486 L N -1.172 119.782 121.223 -0.449 0.000 2.027 486 L HA -0.231 4.127 4.340 0.030 0.000 0.206 486 L C 2.918 179.608 176.870 -0.299 0.000 1.074 486 L CA 1.551 56.190 54.840 -0.334 0.000 0.745 486 L CB -0.630 41.350 42.059 -0.132 0.000 0.898 486 L HN 0.463 nan 8.230 nan 0.000 0.433 487 Q N -0.009 119.610 119.800 -0.301 0.000 2.077 487 Q HA -0.234 4.124 4.340 0.030 0.000 0.206 487 Q C 1.027 176.910 176.000 -0.194 0.000 0.989 487 Q CA 1.736 57.380 55.803 -0.264 0.000 0.853 487 Q CB -0.097 28.407 28.738 -0.390 0.000 0.907 487 Q HN 0.516 nan 8.270 nan 0.000 0.418 488 D N -1.020 119.246 120.400 -0.224 0.000 2.328 488 D HA 0.002 4.660 4.640 0.030 0.000 0.221 488 D C 1.512 177.776 176.300 -0.061 0.000 1.072 488 D CA 0.395 54.343 54.000 -0.085 0.000 0.850 488 D CB 0.312 41.145 40.800 0.055 0.000 0.922 488 D HN 0.183 nan 8.370 nan 0.000 0.516 489 S N -0.250 115.289 115.700 -0.268 0.000 2.371 489 S HA 0.348 4.836 4.470 0.030 0.000 0.219 489 S C 1.326 175.920 174.600 -0.010 0.000 1.040 489 S CA 0.472 58.552 58.200 -0.200 0.000 0.958 489 S CB 0.149 63.000 63.200 -0.581 0.000 0.860 489 S HN 0.341 nan 8.310 nan 0.000 0.487 490 G N 0.429 109.201 108.800 -0.047 0.000 2.497 490 G HA2 0.063 4.041 3.960 0.030 0.000 0.686 490 G HA3 0.063 4.041 3.960 0.030 0.000 0.686 490 G C -0.200 174.694 174.900 -0.009 0.000 1.288 490 G CA -0.415 44.684 45.100 -0.002 0.000 0.899 490 G HN 0.310 nan 8.290 nan 0.000 0.608 491 L N 0.370 121.598 121.223 0.008 0.000 2.151 491 L HA 0.018 4.375 4.340 0.030 0.000 0.215 491 L C 1.597 178.479 176.870 0.019 0.000 1.084 491 L CA 2.017 56.865 54.840 0.014 0.000 0.764 491 L CB -0.629 41.444 42.059 0.024 0.000 0.891 491 L HN 0.674 nan 8.230 nan 0.000 0.435 492 E N -1.356 118.860 120.200 0.027 0.000 2.199 492 E HA 0.621 4.989 4.350 0.030 0.000 0.265 492 E C -1.186 175.442 176.600 0.045 0.000 0.882 492 E CA -0.433 55.990 56.400 0.039 0.000 0.759 492 E CB 2.460 32.188 29.700 0.047 0.000 1.148 492 E HN -0.170 nan 8.360 nan 0.000 0.412 493 V N 1.670 121.608 119.914 0.040 0.000 3.087 493 V HA 0.457 4.595 4.120 0.030 0.000 0.306 493 V C -0.763 175.380 176.094 0.082 0.000 1.187 493 V CA -1.217 61.108 62.300 0.043 0.000 0.999 493 V CB 2.376 34.135 31.823 -0.107 0.000 1.049 493 V HN 0.603 nan 8.190 nan 0.000 0.431 494 N N 2.319 121.095 118.700 0.128 0.000 2.354 494 N HA 0.702 5.459 4.740 0.030 0.000 0.287 494 N C -1.376 174.182 175.510 0.080 0.000 1.016 494 N CA -0.275 52.862 53.050 0.146 0.000 0.871 494 N CB 2.631 41.225 38.487 0.178 0.000 1.299 494 N HN 0.642 nan 8.380 nan 0.000 0.482 495 I N 1.495 122.054 120.570 -0.017 0.000 2.447 495 I HA 0.298 4.486 4.170 0.030 0.000 0.287 495 I C -0.272 175.768 176.117 -0.129 0.000 1.023 495 I CA -1.091 60.173 61.300 -0.059 0.000 1.083 495 I CB 2.313 40.258 38.000 -0.092 0.000 1.245 495 I HN 0.064 nan 8.210 nan 0.000 0.434 496 V N 5.698 125.496 119.914 -0.193 0.000 2.513 496 V HA 0.756 4.894 4.120 0.030 0.000 0.299 496 V C -0.548 175.465 176.094 -0.136 0.000 1.035 496 V CA 0.258 62.410 62.300 -0.247 0.000 0.889 496 V CB 1.922 33.441 31.823 -0.506 0.000 0.988 496 V HN 0.866 nan 8.190 nan 0.000 0.440 497 T N 3.033 117.534 114.554 -0.089 0.000 2.894 497 T HA 0.426 4.794 4.350 0.030 0.000 0.309 497 T C -0.322 174.328 174.700 -0.082 0.000 1.208 497 T CA 0.135 62.223 62.100 -0.022 0.000 1.016 497 T CB 1.768 70.677 68.868 0.068 0.000 1.192 497 T HN 0.933 nan 8.240 nan 0.000 0.491 498 D N 1.338 121.689 120.400 -0.081 0.000 2.363 498 D HA 0.183 4.840 4.640 0.030 0.000 0.214 498 D C 0.782 177.308 176.300 0.378 0.000 1.093 498 D CA -0.173 53.720 54.000 -0.179 0.000 0.837 498 D CB 0.054 40.729 40.800 -0.207 0.000 0.948 498 D HN 0.311 nan 8.370 nan 0.000 0.507 499 S N 0.190 116.099 115.700 0.347 0.000 2.549 499 S HA -0.032 4.456 4.470 0.030 0.000 0.286 499 S C 1.251 176.037 174.600 0.310 0.000 1.314 499 S CA -0.304 58.080 58.200 0.306 0.000 1.062 499 S CB 0.862 64.187 63.200 0.208 0.000 0.865 499 S HN 0.037 nan 8.310 nan 0.000 0.498 500 Q N 3.481 123.392 119.800 0.186 0.000 2.083 500 Q HA -0.095 4.263 4.340 0.030 0.000 0.198 500 Q C 1.504 177.479 176.000 -0.041 0.000 0.969 500 Q CA 1.760 57.556 55.803 -0.012 0.000 0.838 500 Q CB -0.539 28.201 28.738 0.003 0.000 0.900 500 Q HN 0.978 nan 8.270 nan 0.000 0.436 501 Y N 0.817 121.102 120.300 -0.024 0.000 2.274 501 Y HA -0.211 4.356 4.550 0.029 0.000 0.290 501 Y C 2.143 178.024 175.900 -0.032 0.000 1.145 501 Y CA 1.145 59.234 58.100 -0.019 0.000 1.203 501 Y CB 0.049 38.523 38.460 0.024 0.000 0.984 501 Y HN 0.158 nan 8.280 nan 0.000 0.533 502 A N -0.630 122.317 122.820 0.211 0.000 2.019 502 A HA -0.175 4.163 4.320 0.030 0.000 0.219 502 A C 1.981 179.575 177.584 0.017 0.000 1.164 502 A CA 1.358 53.478 52.037 0.139 0.000 0.644 502 A CB -0.829 18.265 19.000 0.156 0.000 0.805 502 A HN 0.476 nan 8.150 nan 0.000 0.449 503 L N -0.178 120.973 121.223 -0.120 0.000 2.093 503 L HA 0.007 4.365 4.340 0.030 0.000 0.208 503 L C 2.477 179.202 176.870 -0.242 0.000 1.085 503 L CA 1.797 56.468 54.840 -0.281 0.000 0.755 503 L CB -0.976 40.746 42.059 -0.563 0.000 0.904 503 L HN 0.343 nan 8.230 nan 0.000 0.435 504 G N -0.458 108.197 108.800 -0.242 0.000 2.453 504 G HA2 -0.273 3.705 3.960 0.030 0.000 0.215 504 G HA3 -0.273 3.705 3.960 0.030 0.000 0.215 504 G C 1.649 176.441 174.900 -0.180 0.000 1.201 504 G CA 1.109 46.023 45.100 -0.311 0.000 0.784 504 G HN 0.387 nan 8.290 nan 0.000 0.545 505 I N 0.723 121.281 120.570 -0.019 0.000 2.194 505 I HA -0.203 3.985 4.170 0.030 0.000 0.246 505 I C 2.670 178.827 176.117 0.067 0.000 1.093 505 I CA 0.906 62.253 61.300 0.079 0.000 1.355 505 I CB -0.210 37.876 38.000 0.143 0.000 1.046 505 I HN 0.156 nan 8.210 nan 0.000 0.413 506 I N -0.074 120.504 120.570 0.013 0.000 2.118 506 I HA -0.378 3.810 4.170 0.030 0.000 0.241 506 I C 2.674 178.785 176.117 -0.010 0.000 1.070 506 I CA 1.783 63.085 61.300 0.004 0.000 1.327 506 I CB -0.446 37.527 38.000 -0.044 0.000 1.034 506 I HN 0.321 nan 8.210 nan 0.000 0.405 507 Q N 0.318 120.066 119.800 -0.086 0.000 2.119 507 Q HA -0.170 4.188 4.340 0.030 0.000 0.201 507 Q C 2.006 177.995 176.000 -0.018 0.000 0.972 507 Q CA 1.734 57.465 55.803 -0.121 0.000 0.847 507 Q CB 0.019 28.579 28.738 -0.297 0.000 0.903 507 Q HN 0.583 nan 8.270 nan 0.000 0.433 508 A N -0.640 122.197 122.820 0.029 0.000 2.167 508 A HA 0.088 4.426 4.320 0.030 0.000 0.208 508 A C 0.236 178.000 177.584 0.299 0.000 1.198 508 A CA -0.052 52.120 52.037 0.225 0.000 0.863 508 A CB 0.321 19.411 19.000 0.149 0.000 0.904 508 A HN 0.445 nan 8.150 nan 0.000 0.484 509 Q N 0.110 120.039 119.800 0.215 0.000 2.429 509 Q HA -0.130 4.228 4.340 0.030 0.000 0.365 509 Q C -2.260 173.912 176.000 0.286 0.000 1.384 509 Q CA 0.393 56.355 55.803 0.266 0.000 1.089 509 Q CB -1.337 27.481 28.738 0.134 0.000 1.264 509 Q HN 0.574 nan 8.270 nan 0.000 0.342 510 P HA -0.002 nan 4.420 nan 0.000 0.274 510 P C -0.265 177.246 177.300 0.352 0.000 1.231 510 P CA 0.171 63.458 63.100 0.311 0.000 0.790 510 P CB 0.759 32.637 31.700 0.297 0.000 0.951 511 D N -0.142 120.417 120.400 0.266 0.000 2.501 511 D HA 0.087 4.745 4.640 0.030 0.000 0.224 511 D C 0.152 176.488 176.300 0.060 0.000 1.202 511 D CA -0.170 53.959 54.000 0.214 0.000 0.829 511 D CB 0.125 41.054 40.800 0.216 0.000 1.023 511 D HN 0.497 nan 8.370 nan 0.000 0.499 512 Q N -0.920 118.945 119.800 0.108 0.000 2.574 512 Q HA 0.465 4.823 4.340 0.030 0.000 0.265 512 Q C -1.691 174.377 176.000 0.113 0.000 0.975 512 Q CA -0.921 54.918 55.803 0.060 0.000 0.923 512 Q CB 1.227 29.988 28.738 0.038 0.000 1.518 512 Q HN 0.117 nan 8.270 nan 0.000 0.401 513 S N 0.221 115.964 115.700 0.071 0.000 2.625 513 S HA 0.354 4.842 4.470 0.030 0.000 0.271 513 S C 0.125 174.739 174.600 0.023 0.000 1.161 513 S CA -0.076 58.173 58.200 0.082 0.000 0.820 513 S CB 1.508 64.786 63.200 0.129 0.000 1.137 513 S HN 0.804 nan 8.310 nan 0.000 0.470 514 E N 0.712 120.917 120.200 0.007 0.000 2.208 514 E HA 0.118 4.486 4.350 0.030 0.000 0.193 514 E C 0.750 177.337 176.600 -0.022 0.000 0.988 514 E CA 0.851 57.245 56.400 -0.010 0.000 0.828 514 E CB -0.165 29.525 29.700 -0.017 0.000 0.763 514 E HN 0.464 nan 8.360 nan 0.000 0.478 515 S N 0.537 116.223 115.700 -0.024 0.000 2.448 515 S HA 0.058 4.546 4.470 0.030 0.000 0.279 515 S C 0.894 175.451 174.600 -0.072 0.000 1.195 515 S CA -0.521 57.647 58.200 -0.052 0.000 1.051 515 S CB 0.990 64.144 63.200 -0.077 0.000 0.948 515 S HN 0.249 nan 8.310 nan 0.000 0.493 516 E N 4.783 124.938 120.200 -0.076 0.000 2.085 516 E HA -0.134 4.234 4.350 0.030 0.000 0.194 516 E C 1.632 178.148 176.600 -0.141 0.000 0.994 516 E CA 1.542 57.886 56.400 -0.092 0.000 0.801 516 E CB -0.327 29.328 29.700 -0.075 0.000 0.743 516 E HN 0.821 nan 8.360 nan 0.000 0.453 517 L N -0.463 120.669 121.223 -0.151 0.000 1.970 517 L HA -0.215 4.143 4.340 0.030 0.000 0.212 517 L C 2.291 179.005 176.870 -0.259 0.000 1.071 517 L CA 1.601 56.310 54.840 -0.218 0.000 0.751 517 L CB -0.438 41.516 42.059 -0.175 0.000 0.889 517 L HN 0.131 nan 8.230 nan 0.000 0.432 518 V N 0.626 120.422 119.914 -0.197 0.000 2.250 518 V HA -0.390 3.748 4.120 0.030 0.000 0.250 518 V C 2.286 178.293 176.094 -0.146 0.000 1.060 518 V CA 2.317 64.521 62.300 -0.160 0.000 1.030 518 V CB -1.089 30.686 31.823 -0.080 0.000 0.643 518 V HN 0.560 nan 8.190 nan 0.000 0.445 519 N N 0.011 118.637 118.700 -0.124 0.000 2.060 519 N HA -0.219 4.538 4.740 0.030 0.000 0.195 519 N C 1.854 177.252 175.510 -0.186 0.000 1.028 519 N CA 1.561 54.537 53.050 -0.123 0.000 0.861 519 N CB -0.581 37.842 38.487 -0.106 0.000 1.029 519 N HN 0.512 nan 8.380 nan 0.000 0.428 520 Q N 0.595 120.233 119.800 -0.270 0.000 2.133 520 Q HA -0.110 4.247 4.340 0.030 0.000 0.208 520 Q C 2.328 178.083 176.000 -0.408 0.000 0.991 520 Q CA 1.039 56.600 55.803 -0.404 0.000 0.867 520 Q CB -0.445 27.873 28.738 -0.701 0.000 0.911 520 Q HN 0.539 nan 8.270 nan 0.000 0.417 521 I N 0.122 120.463 120.570 -0.381 0.000 2.233 521 I HA -0.240 3.947 4.170 0.030 0.000 0.243 521 I C 2.359 178.370 176.117 -0.177 0.000 1.093 521 I CA 0.708 61.875 61.300 -0.221 0.000 1.380 521 I CB -0.420 37.479 38.000 -0.167 0.000 1.067 521 I HN 0.115 nan 8.210 nan 0.000 0.413 522 I N 0.824 121.293 120.570 -0.168 0.000 2.145 522 I HA -0.318 3.870 4.170 0.030 0.000 0.244 522 I C 2.645 178.660 176.117 -0.169 0.000 1.075 522 I CA 1.489 62.691 61.300 -0.163 0.000 1.332 522 I CB -0.608 37.352 38.000 -0.067 0.000 1.033 522 I HN 0.298 nan 8.210 nan 0.000 0.410 523 E N 0.383 120.502 120.200 -0.136 0.000 2.085 523 E HA -0.276 4.092 4.350 0.030 0.000 0.194 523 E C 2.062 178.622 176.600 -0.066 0.000 0.994 523 E CA 1.299 57.640 56.400 -0.099 0.000 0.801 523 E CB -0.396 29.249 29.700 -0.092 0.000 0.743 523 E HN 0.439 nan 8.360 nan 0.000 0.453 524 Q N 0.666 120.430 119.800 -0.061 0.000 2.050 524 Q HA -0.068 4.290 4.340 0.030 0.000 0.202 524 Q C 2.334 178.286 176.000 -0.080 0.000 0.980 524 Q CA 1.050 56.838 55.803 -0.024 0.000 0.840 524 Q CB -0.392 28.376 28.738 0.050 0.000 0.898 524 Q HN 0.262 nan 8.270 nan 0.000 0.424 525 L N -0.496 120.619 121.223 -0.180 0.000 2.012 525 L HA -0.212 4.146 4.340 0.030 0.000 0.210 525 L C 2.277 179.048 176.870 -0.164 0.000 1.073 525 L CA 1.193 55.860 54.840 -0.288 0.000 0.748 525 L CB -0.508 41.116 42.059 -0.726 0.000 0.891 525 L HN 0.272 nan 8.230 nan 0.000 0.431 526 I N -0.387 120.126 120.570 -0.096 0.000 2.163 526 I HA -0.331 3.857 4.170 0.030 0.000 0.243 526 I C 2.577 178.753 176.117 0.099 0.000 1.085 526 I CA 1.327 62.699 61.300 0.121 0.000 1.347 526 I CB -0.265 37.843 38.000 0.180 0.000 1.044 526 I HN 0.155 nan 8.210 nan 0.000 0.408 527 K N 0.970 121.396 120.400 0.042 0.000 2.063 527 K HA -0.107 4.231 4.320 0.030 0.000 0.208 527 K C 0.705 177.326 176.600 0.034 0.000 1.048 527 K CA 1.030 57.341 56.287 0.040 0.000 0.928 527 K CB -0.060 32.451 32.500 0.019 0.000 0.713 527 K HN 0.035 nan 8.250 nan 0.000 0.442 528 K N 0.623 121.030 120.400 0.012 0.000 2.397 528 K HA -0.099 4.239 4.320 0.030 0.000 0.265 528 K C 1.002 177.630 176.600 0.047 0.000 0.982 528 K CA 0.530 56.825 56.287 0.013 0.000 0.931 528 K CB 0.630 33.123 32.500 -0.012 0.000 0.943 528 K HN 0.173 nan 8.250 nan 0.000 0.501 529 E N 1.029 121.255 120.200 0.044 0.000 2.099 529 E HA -0.014 4.354 4.350 0.030 0.000 0.191 529 E C -0.465 176.176 176.600 0.068 0.000 0.962 529 E CA 0.933 57.366 56.400 0.056 0.000 0.826 529 E CB 0.458 30.185 29.700 0.044 0.000 0.788 529 E HN 0.325 nan 8.360 nan 0.000 0.461 530 K N 0.317 120.755 120.400 0.063 0.000 2.581 530 K HA 0.382 4.720 4.320 0.030 0.000 0.249 530 K C -1.852 174.797 176.600 0.082 0.000 0.966 530 K CA -0.515 55.820 56.287 0.079 0.000 0.811 530 K CB 2.792 35.333 32.500 0.068 0.000 1.223 530 K HN -0.131 nan 8.250 nan 0.000 0.438 531 V N 3.224 123.200 119.914 0.104 0.000 2.604 531 V HA 0.385 4.523 4.120 0.030 0.000 0.305 531 V C -1.423 174.769 176.094 0.164 0.000 1.043 531 V CA -0.881 61.475 62.300 0.092 0.000 0.888 531 V CB 1.548 33.391 31.823 0.033 0.000 0.995 531 V HN 0.665 nan 8.190 nan 0.000 0.429 532 Y N 5.520 125.831 120.300 0.020 0.000 2.326 532 Y HA 0.727 5.294 4.550 0.029 0.000 0.331 532 Y C -1.071 174.838 175.900 0.014 0.000 0.962 532 Y CA -1.107 57.007 58.100 0.025 0.000 1.167 532 Y CB 1.656 40.127 38.460 0.019 0.000 1.148 532 Y HN 0.592 nan 8.280 nan 0.000 0.463 533 L N 5.971 126.855 121.223 -0.565 0.000 2.307 533 L HA 0.932 5.290 4.340 0.030 0.000 0.284 533 L C -0.986 175.504 176.870 -0.633 0.000 1.023 533 L CA -0.354 54.228 54.840 -0.429 0.000 0.810 533 L CB 1.147 43.094 42.059 -0.188 0.000 1.231 533 L HN 0.734 nan 8.230 nan 0.000 0.423 534 A N 4.176 126.762 122.820 -0.391 0.000 2.413 534 A HA 0.706 5.044 4.320 0.030 0.000 0.307 534 A C -2.106 175.465 177.584 -0.020 0.000 1.087 534 A CA -0.534 51.366 52.037 -0.227 0.000 0.750 534 A CB 0.930 19.836 19.000 -0.157 0.000 1.296 534 A HN 0.801 nan 8.150 nan 0.000 0.423 535 W N 2.229 123.460 121.300 -0.115 0.000 2.702 535 W HA 0.601 5.279 4.660 0.029 0.000 0.331 535 W C -1.066 175.429 176.519 -0.041 0.000 1.049 535 W CA -0.523 56.779 57.345 -0.072 0.000 1.230 535 W CB 1.885 31.307 29.460 -0.064 0.000 1.408 535 W HN 0.853 nan 8.180 nan 0.000 0.492 536 V N 3.592 122.770 119.914 -1.226 0.000 2.876 536 V HA 0.699 4.837 4.120 0.030 0.000 0.312 536 V C -2.684 172.433 176.094 -1.628 0.000 1.085 536 V CA -3.210 58.410 62.300 -1.133 0.000 0.945 536 V CB 1.532 33.056 31.823 -0.500 0.000 1.017 536 V HN 0.482 nan 8.190 nan 0.000 0.428 537 P HA 0.293 nan 4.420 nan 0.000 0.266 537 P C -0.206 176.887 177.300 -0.344 0.000 1.195 537 P CA 0.600 63.339 63.100 -0.602 0.000 0.768 537 P CB 0.488 32.054 31.700 -0.224 0.000 0.838 538 A N 3.048 125.775 122.820 -0.154 0.000 2.322 538 A HA 0.334 4.672 4.320 0.030 0.000 0.269 538 A C 0.446 177.980 177.584 -0.083 0.000 1.094 538 A CA -0.138 51.786 52.037 -0.188 0.000 0.807 538 A CB -0.400 18.486 19.000 -0.191 0.000 1.047 538 A HN 0.810 nan 8.150 nan 0.000 0.487 539 H N -1.594 117.469 119.070 -0.012 0.000 3.179 539 H HA -0.141 4.433 4.556 0.030 0.000 0.250 539 H C 0.276 175.597 175.328 -0.013 0.000 1.142 539 H CA 1.631 57.676 56.048 -0.004 0.000 1.165 539 H CB -1.350 28.419 29.762 0.010 0.000 1.253 539 H HN 0.686 nan 8.280 nan 0.000 0.325 540 K N -0.371 120.050 120.400 0.035 0.000 2.419 540 K HA 0.491 4.829 4.320 0.030 0.000 0.246 540 K C 1.746 178.345 176.600 -0.001 0.000 1.037 540 K CA 0.370 56.665 56.287 0.013 0.000 0.982 540 K CB 0.300 32.786 32.500 -0.023 0.000 1.283 540 K HN 0.081 nan 8.250 nan 0.000 0.500 541 G N 0.260 109.056 108.800 -0.006 0.000 2.432 541 G HA2 -0.093 3.885 3.960 0.030 0.000 0.219 541 G HA3 -0.093 3.885 3.960 0.030 0.000 0.219 541 G C 0.460 175.348 174.900 -0.019 0.000 1.135 541 G CA 0.765 45.859 45.100 -0.010 0.000 0.767 541 G HN 0.421 nan 8.290 nan 0.000 0.550 542 I N 0.000 120.557 120.570 -0.022 0.000 2.984 542 I HA 0.000 4.188 4.170 0.030 0.000 0.288 542 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 542 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 542 I HN 0.000 nan 8.210 nan 0.000 0.494