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 3ith_1_D DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDXX XXXXXXXXXX GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLC KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.330 177.300 0.049 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 I N 1.379 121.984 120.570 0.059 0.000 3.003 2 I HA 0.239 4.408 4.170 -0.002 0.000 0.294 2 I C 0.450 176.610 176.117 0.072 0.000 1.237 2 I CA -0.067 61.279 61.300 0.076 0.000 1.417 2 I CB 0.313 38.362 38.000 0.082 0.000 1.340 2 I HN 0.188 nan 8.210 nan 0.000 0.594 3 S N 4.083 119.835 115.700 0.086 0.000 2.443 3 S HA 0.289 4.758 4.470 -0.002 0.000 0.284 3 S C -1.632 173.011 174.600 0.072 0.000 1.206 3 S CA -1.050 57.198 58.200 0.079 0.000 1.074 3 S CB 0.456 63.712 63.200 0.093 0.000 0.963 3 S HN 0.631 nan 8.310 nan 0.000 0.501 4 P HA 0.114 nan 4.420 nan 0.000 0.242 4 P C -0.309 177.023 177.300 0.052 0.000 1.198 4 P CA 0.127 63.257 63.100 0.050 0.000 0.756 4 P CB -0.290 31.433 31.700 0.040 0.000 0.911 5 I N 0.783 121.390 120.570 0.061 0.000 2.578 5 I HA -0.032 4.137 4.170 -0.002 0.000 0.286 5 I C 1.180 177.338 176.117 0.068 0.000 1.126 5 I CA 0.151 61.489 61.300 0.062 0.000 1.380 5 I CB -0.617 37.424 38.000 0.069 0.000 1.408 5 I HN -0.033 nan 8.210 nan 0.000 0.532 6 E N 3.431 123.667 120.200 0.059 0.000 2.447 6 E HA 0.079 4.428 4.350 -0.002 0.000 0.259 6 E C 0.467 177.109 176.600 0.070 0.000 1.196 6 E CA 0.235 56.671 56.400 0.060 0.000 0.995 6 E CB 0.530 30.260 29.700 0.049 0.000 0.974 6 E HN 0.716 nan 8.360 nan 0.000 0.465 7 T N -2.693 111.903 114.554 0.070 0.000 2.893 7 T HA 0.472 4.821 4.350 -0.002 0.000 0.279 7 T C -0.206 174.538 174.700 0.072 0.000 0.991 7 T CA -1.004 61.147 62.100 0.084 0.000 0.950 7 T CB 0.937 69.858 68.868 0.089 0.000 1.223 7 T HN 0.125 nan 8.240 nan 0.000 0.585 8 V N 3.366 123.328 119.914 0.081 0.000 2.350 8 V HA 0.375 4.494 4.120 -0.002 0.000 0.276 8 V C -2.031 174.080 176.094 0.028 0.000 1.028 8 V CA -1.919 60.412 62.300 0.052 0.000 0.860 8 V CB 0.830 32.692 31.823 0.064 0.000 0.990 8 V HN 0.813 nan 8.190 nan 0.000 0.453 9 P HA 0.134 nan 4.420 nan 0.000 0.262 9 P C -0.769 176.480 177.300 -0.085 0.000 1.199 9 P CA 0.320 63.411 63.100 -0.015 0.000 0.763 9 P CB 1.095 32.789 31.700 -0.010 0.000 0.790 10 V N 5.008 124.868 119.914 -0.090 0.000 2.709 10 V HA 0.434 4.553 4.120 -0.002 0.000 0.308 10 V C 0.093 176.103 176.094 -0.140 0.000 1.062 10 V CA -0.552 61.629 62.300 -0.199 0.000 0.901 10 V CB 2.467 34.171 31.823 -0.198 0.000 1.003 10 V HN 0.471 nan 8.190 nan 0.000 0.425 11 K N 3.212 123.556 120.400 -0.093 0.000 2.469 11 K HA 0.677 4.996 4.320 -0.002 0.000 0.254 11 K C -1.101 175.557 176.600 0.096 0.000 0.939 11 K CA -0.767 55.567 56.287 0.078 0.000 0.812 11 K CB 2.411 34.950 32.500 0.065 0.000 1.301 11 K HN 0.485 nan 8.250 nan 0.000 0.433 12 L N 2.280 123.602 121.223 0.165 0.000 2.483 12 L HA 0.096 4.435 4.340 -0.002 0.000 0.275 12 L C 0.443 177.332 176.870 0.031 0.000 1.220 12 L CA 0.006 54.892 54.840 0.076 0.000 0.833 12 L CB 0.033 42.028 42.059 -0.106 0.000 1.102 12 L HN 0.423 nan 8.230 nan 0.000 0.490 13 K N 2.862 123.278 120.400 0.027 0.000 2.524 13 K HA 0.022 4.341 4.320 -0.002 0.000 0.279 13 K C -2.083 174.523 176.600 0.009 0.000 0.993 13 K CA -1.172 55.124 56.287 0.016 0.000 1.030 13 K CB -0.135 32.376 32.500 0.019 0.000 0.891 13 K HN 0.356 nan 8.250 nan 0.000 0.488 14 P HA -0.168 nan 4.420 nan 0.000 0.259 14 P C 0.603 177.910 177.300 0.012 0.000 1.163 14 P CA 1.001 64.110 63.100 0.015 0.000 0.760 14 P CB 0.332 32.042 31.700 0.017 0.000 0.762 15 G N 2.320 111.128 108.800 0.012 0.000 2.184 15 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.264 15 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.264 15 G C 0.152 175.057 174.900 0.008 0.000 0.975 15 G CA 0.166 45.274 45.100 0.014 0.000 0.642 15 G HN 0.495 nan 8.290 nan 0.000 0.536 16 M N 0.277 119.874 119.600 -0.006 0.000 2.409 16 M HA 0.533 5.012 4.480 -0.002 0.000 0.329 16 M C 0.239 176.509 176.300 -0.050 0.000 1.180 16 M CA -0.710 54.580 55.300 -0.017 0.000 1.053 16 M CB 1.102 33.690 32.600 -0.020 0.000 1.586 16 M HN 0.112 nan 8.290 nan 0.000 0.461 17 D N 0.460 120.840 120.400 -0.033 0.000 2.539 17 D HA 0.536 5.175 4.640 -0.002 0.000 0.276 17 D C -0.122 176.063 176.300 -0.192 0.000 1.206 17 D CA -0.131 53.842 54.000 -0.046 0.000 1.081 17 D CB 1.163 42.039 40.800 0.126 0.000 1.142 17 D HN 0.667 nan 8.370 nan 0.000 0.595 18 G N -0.420 108.203 108.800 -0.295 0.000 2.599 18 G HA2 0.408 4.367 3.960 -0.002 0.000 0.264 18 G HA3 0.408 4.367 3.960 -0.002 0.000 0.264 18 G C -2.294 172.652 174.900 0.076 0.000 1.200 18 G CA -0.869 43.916 45.100 -0.525 0.000 0.896 18 G HN 0.380 nan 8.290 nan 0.000 0.536 19 P HA 0.213 nan 4.420 nan 0.000 0.271 19 P C -0.873 176.578 177.300 0.253 0.000 1.216 19 P CA 0.005 63.203 63.100 0.165 0.000 0.776 19 P CB 1.023 32.813 31.700 0.150 0.000 0.881 20 K N 1.668 122.167 120.400 0.166 0.000 3.206 20 K HA 0.309 4.628 4.320 -0.002 0.000 0.180 20 K C -0.576 176.075 176.600 0.085 0.000 1.088 20 K CA -0.546 55.811 56.287 0.118 0.000 0.872 20 K CB 0.879 33.423 32.500 0.073 0.000 0.976 20 K HN 0.192 nan 8.250 nan 0.000 0.564 21 V N 2.101 122.069 119.914 0.090 0.000 2.498 21 V HA 0.145 4.264 4.120 -0.002 0.000 0.279 21 V C 0.441 176.565 176.094 0.050 0.000 1.048 21 V CA -0.743 61.606 62.300 0.081 0.000 0.967 21 V CB 0.917 32.795 31.823 0.091 0.000 0.988 21 V HN 0.312 nan 8.190 nan 0.000 0.473 22 K N 3.511 123.948 120.400 0.061 0.000 2.322 22 K HA 0.263 4.582 4.320 -0.002 0.000 0.283 22 K C -0.108 176.488 176.600 -0.006 0.000 1.042 22 K CA -0.468 55.840 56.287 0.035 0.000 0.958 22 K CB 1.013 33.549 32.500 0.059 0.000 0.984 22 K HN 0.697 nan 8.250 nan 0.000 0.473 23 Q N 3.013 122.760 119.800 -0.089 0.000 2.313 23 Q HA 0.038 4.377 4.340 -0.002 0.000 0.266 23 Q C -1.072 174.848 176.000 -0.133 0.000 0.989 23 Q CA -0.132 55.518 55.803 -0.256 0.000 0.890 23 Q CB 0.374 28.983 28.738 -0.215 0.000 1.200 23 Q HN 0.449 nan 8.270 nan 0.000 0.396 24 W N 4.028 125.321 121.300 -0.012 0.000 2.283 24 W HA 0.638 5.298 4.660 0.001 0.000 0.341 24 W C -2.327 174.149 176.519 -0.072 0.000 1.206 24 W CA -2.741 54.575 57.345 -0.049 0.000 1.294 24 W CB -0.682 28.730 29.460 -0.079 0.000 1.154 24 W HN 0.514 nan 8.180 nan 0.000 0.613 25 P HA 0.115 nan 4.420 nan 0.000 0.268 25 P C -0.627 176.745 177.300 0.119 0.000 1.204 25 P CA 0.207 63.360 63.100 0.087 0.000 0.768 25 P CB 0.896 32.611 31.700 0.024 0.000 0.842 26 L N 1.769 123.017 121.223 0.041 0.000 2.332 26 L HA 0.509 4.848 4.340 -0.002 0.000 0.269 26 L C 1.387 178.236 176.870 -0.035 0.000 1.016 26 L CA -0.857 53.992 54.840 0.016 0.000 0.809 26 L CB 1.241 43.294 42.059 -0.011 0.000 1.280 26 L HN 0.349 nan 8.230 nan 0.000 0.447 27 T N -3.729 110.790 114.554 -0.058 0.000 2.788 27 T HA 0.098 4.447 4.350 -0.002 0.000 0.287 27 T C 0.834 175.482 174.700 -0.087 0.000 1.007 27 T CA -0.439 61.624 62.100 -0.062 0.000 1.005 27 T CB 1.342 70.181 68.868 -0.047 0.000 1.012 27 T HN 0.764 nan 8.240 nan 0.000 0.530 28 E N 0.234 120.395 120.200 -0.066 0.000 2.038 28 E HA -0.259 4.090 4.350 -0.002 0.000 0.195 28 E C 2.038 178.566 176.600 -0.121 0.000 1.000 28 E CA 1.643 57.999 56.400 -0.073 0.000 0.803 28 E CB -0.147 29.528 29.700 -0.041 0.000 0.750 28 E HN 0.892 nan 8.360 nan 0.000 0.448 29 E N 0.484 120.613 120.200 -0.118 0.000 2.118 29 E HA -0.274 4.075 4.350 -0.002 0.000 0.195 29 E C 1.855 178.154 176.600 -0.501 0.000 0.992 29 E CA 1.399 57.695 56.400 -0.174 0.000 0.804 29 E CB 0.054 29.752 29.700 -0.003 0.000 0.741 29 E HN 0.171 nan 8.360 nan 0.000 0.458 30 K N 0.404 120.492 120.400 -0.520 0.000 1.991 30 K HA -0.050 4.269 4.320 -0.002 0.000 0.207 30 K C 2.328 178.681 176.600 -0.412 0.000 1.045 30 K CA 1.528 57.408 56.287 -0.677 0.000 0.937 30 K CB -0.192 32.066 32.500 -0.405 0.000 0.720 30 K HN 0.172 nan 8.250 nan 0.000 0.438 31 I N 1.598 122.027 120.570 -0.236 0.000 2.236 31 I HA -0.367 3.802 4.170 -0.002 0.000 0.249 31 I C 2.230 178.259 176.117 -0.148 0.000 1.102 31 I CA 1.504 62.714 61.300 -0.149 0.000 1.365 31 I CB -0.348 37.593 38.000 -0.098 0.000 1.051 31 I HN 0.219 nan 8.210 nan 0.000 0.420 32 K N 0.710 121.004 120.400 -0.176 0.000 2.057 32 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 32 K C 2.273 178.785 176.600 -0.146 0.000 1.050 32 K CA 1.367 57.577 56.287 -0.128 0.000 0.935 32 K CB -0.161 32.280 32.500 -0.099 0.000 0.715 32 K HN 0.301 nan 8.250 nan 0.000 0.439 33 A N 1.071 123.725 122.820 -0.276 0.000 1.969 33 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 33 A C 2.008 179.509 177.584 -0.140 0.000 1.169 33 A CA 1.125 53.017 52.037 -0.242 0.000 0.635 33 A CB -0.419 18.251 19.000 -0.550 0.000 0.810 33 A HN 0.160 nan 8.150 nan 0.000 0.445 34 L N -0.953 120.178 121.223 -0.154 0.000 2.240 34 L HA -0.081 4.258 4.340 -0.002 0.000 0.211 34 L C 2.411 179.260 176.870 -0.035 0.000 1.106 34 L CA 0.413 55.207 54.840 -0.077 0.000 0.793 34 L CB -0.249 41.775 42.059 -0.058 0.000 0.927 34 L HN 0.226 nan 8.230 nan 0.000 0.446 35 V N -0.186 119.709 119.914 -0.032 0.000 2.270 35 V HA -0.287 3.832 4.120 -0.002 0.000 0.245 35 V C 2.462 178.553 176.094 -0.005 0.000 1.043 35 V CA 1.890 64.191 62.300 0.002 0.000 1.014 35 V CB -0.298 31.522 31.823 -0.004 0.000 0.645 35 V HN 0.483 nan 8.190 nan 0.000 0.447 36 E N 0.128 120.319 120.200 -0.015 0.000 2.033 36 E HA -0.265 4.084 4.350 -0.002 0.000 0.199 36 E C 2.213 178.806 176.600 -0.012 0.000 1.011 36 E CA 2.280 58.677 56.400 -0.006 0.000 0.815 36 E CB -0.237 29.466 29.700 0.005 0.000 0.755 36 E HN 0.576 nan 8.360 nan 0.000 0.451 37 I N 0.585 121.145 120.570 -0.016 0.000 2.151 37 I HA -0.387 3.782 4.170 -0.002 0.000 0.243 37 I C 2.657 178.727 176.117 -0.078 0.000 1.080 37 I CA 1.136 62.423 61.300 -0.022 0.000 1.339 37 I CB -0.373 37.620 38.000 -0.012 0.000 1.039 37 I HN 0.374 nan 8.210 nan 0.000 0.409 38 C N -0.189 119.033 119.300 -0.131 0.000 2.475 38 C HA -0.080 4.379 4.460 -0.002 0.000 0.279 38 C C 2.981 177.830 174.990 -0.235 0.000 1.322 38 C CA 0.924 59.747 59.018 -0.325 0.000 1.734 38 C CB -0.891 26.512 27.740 -0.561 0.000 2.005 38 C HN 0.496 nan 8.230 nan 0.000 0.495 39 T N 1.001 115.517 114.554 -0.064 0.000 2.624 39 T HA -0.195 4.154 4.350 -0.002 0.000 0.268 39 T C 1.760 176.444 174.700 -0.027 0.000 1.041 39 T CA 1.649 63.748 62.100 -0.001 0.000 1.159 39 T CB -0.277 68.600 68.868 0.014 0.000 0.863 39 T HN 0.533 nan 8.240 nan 0.000 0.434 40 E N 0.749 120.928 120.200 -0.034 0.000 2.077 40 E HA -0.029 4.320 4.350 -0.002 0.000 0.193 40 E C 2.201 178.775 176.600 -0.043 0.000 0.989 40 E CA 1.020 57.407 56.400 -0.023 0.000 0.800 40 E CB -0.341 29.357 29.700 -0.003 0.000 0.746 40 E HN 0.581 nan 8.360 nan 0.000 0.452 41 M N 0.088 119.631 119.600 -0.096 0.000 2.254 41 M HA -0.106 4.373 4.480 -0.002 0.000 0.265 41 M C 2.270 178.481 176.300 -0.149 0.000 1.066 41 M CA 1.089 56.301 55.300 -0.146 0.000 1.123 41 M CB -0.197 32.252 32.600 -0.252 0.000 1.388 41 M HN 0.057 nan 8.290 nan 0.000 0.425 42 E N 1.302 121.428 120.200 -0.124 0.000 2.028 42 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 42 E C 1.860 178.447 176.600 -0.022 0.000 0.988 42 E CA 1.238 57.615 56.400 -0.039 0.000 0.799 42 E CB 0.139 29.890 29.700 0.086 0.000 0.755 42 E HN 0.369 nan 8.360 nan 0.000 0.447 43 K N 0.402 120.794 120.400 -0.013 0.000 2.059 43 K HA -0.210 4.109 4.320 -0.002 0.000 0.212 43 K C 1.969 178.562 176.600 -0.011 0.000 1.050 43 K CA 1.926 58.208 56.287 -0.008 0.000 0.927 43 K CB -0.151 32.348 32.500 -0.003 0.000 0.714 43 K HN 0.257 nan 8.250 nan 0.000 0.447 44 E N -0.557 119.633 120.200 -0.018 0.000 2.516 44 E HA -0.028 4.321 4.350 -0.002 0.000 0.199 44 E C 0.812 177.402 176.600 -0.017 0.000 1.069 44 E CA 0.314 56.710 56.400 -0.007 0.000 0.876 44 E CB 0.127 29.832 29.700 0.008 0.000 0.843 44 E HN 0.544 nan 8.360 nan 0.000 0.530 45 G N 1.933 110.713 108.800 -0.033 0.000 2.155 45 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.257 45 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.257 45 G C 0.926 175.787 174.900 -0.066 0.000 0.983 45 G CA 0.728 45.806 45.100 -0.037 0.000 0.676 45 G HN 0.230 nan 8.290 nan 0.000 0.528 46 K N -0.266 120.061 120.400 -0.121 0.000 2.243 46 K HA 0.228 4.547 4.320 -0.002 0.000 0.201 46 K C 1.550 177.975 176.600 -0.293 0.000 1.051 46 K CA 1.313 57.476 56.287 -0.207 0.000 0.970 46 K CB 0.279 32.576 32.500 -0.338 0.000 0.755 46 K HN 0.818 nan 8.250 nan 0.000 0.465 47 I N -2.602 117.802 120.570 -0.276 0.000 2.934 47 I HA 0.421 4.590 4.170 -0.002 0.000 0.306 47 I C -0.981 175.096 176.117 -0.067 0.000 1.110 47 I CA -0.912 60.234 61.300 -0.258 0.000 1.019 47 I CB 2.439 40.191 38.000 -0.412 0.000 1.227 47 I HN -0.321 nan 8.210 nan 0.000 0.434 48 S N 2.706 118.398 115.700 -0.013 0.000 2.532 48 S HA 0.403 4.872 4.470 -0.002 0.000 0.299 48 S C -0.506 174.080 174.600 -0.023 0.000 1.105 48 S CA -0.816 57.386 58.200 0.003 0.000 1.018 48 S CB 1.740 64.920 63.200 -0.034 0.000 1.021 48 S HN 0.507 nan 8.310 nan 0.000 0.483 49 K N 2.431 122.776 120.400 -0.091 0.000 2.494 49 K HA 0.214 4.533 4.320 -0.002 0.000 0.273 49 K C 0.205 176.679 176.600 -0.210 0.000 0.970 49 K CA 0.429 56.542 56.287 -0.290 0.000 0.963 49 K CB 0.152 32.475 32.500 -0.295 0.000 0.913 49 K HN 0.647 nan 8.250 nan 0.000 0.502 50 I N -2.856 117.565 120.570 -0.248 0.000 3.516 50 I HA 0.721 4.890 4.170 -0.002 0.000 0.307 50 I C -0.018 175.997 176.117 -0.170 0.000 1.157 50 I CA -1.087 60.110 61.300 -0.172 0.000 0.983 50 I CB 2.041 39.956 38.000 -0.143 0.000 1.351 50 I HN 0.577 nan 8.210 nan 0.000 0.484 51 G N -0.176 108.547 108.800 -0.129 0.000 3.140 51 G HA2 0.598 4.557 3.960 -0.002 0.000 0.271 51 G HA3 0.598 4.557 3.960 -0.002 0.000 0.271 51 G C -2.368 172.470 174.900 -0.103 0.000 1.370 51 G CA -1.034 43.997 45.100 -0.116 0.000 1.014 51 G HN 0.537 nan 8.290 nan 0.000 0.541 52 P HA -0.040 nan 4.420 nan 0.000 0.230 52 P C 0.970 178.221 177.300 -0.082 0.000 1.158 52 P CA 0.885 63.935 63.100 -0.084 0.000 0.769 52 P CB 0.352 32.008 31.700 -0.074 0.000 0.807 53 E N -0.109 120.045 120.200 -0.076 0.000 2.502 53 E HA -0.063 4.286 4.350 -0.002 0.000 0.194 53 E C 0.227 176.780 176.600 -0.078 0.000 1.062 53 E CA 0.128 56.485 56.400 -0.072 0.000 0.867 53 E CB -0.686 28.979 29.700 -0.058 0.000 0.888 53 E HN 0.105 nan 8.360 nan 0.000 0.510 54 N N 2.530 121.182 118.700 -0.079 0.000 2.527 54 N HA 0.110 4.849 4.740 -0.002 0.000 0.236 54 N C -1.756 173.684 175.510 -0.118 0.000 0.999 54 N CA -2.116 50.894 53.050 -0.066 0.000 0.935 54 N CB 1.503 39.974 38.487 -0.028 0.000 1.132 54 N HN -0.105 nan 8.380 nan 0.000 0.511 55 P HA -0.004 nan 4.420 nan 0.000 0.242 55 P C -0.547 176.526 177.300 -0.378 0.000 1.197 55 P CA 0.435 63.316 63.100 -0.365 0.000 0.765 55 P CB 0.040 31.430 31.700 -0.516 0.000 0.936 56 Y N 0.309 120.622 120.300 0.022 0.000 2.352 56 Y HA 0.492 5.040 4.550 -0.003 0.000 0.326 56 Y C 1.039 176.962 175.900 0.039 0.000 1.166 56 Y CA -0.535 57.594 58.100 0.048 0.000 1.182 56 Y CB 0.822 39.341 38.460 0.099 0.000 1.216 56 Y HN -0.133 nan 8.280 nan 0.000 0.474 57 N N -0.269 118.556 118.700 0.208 0.000 2.494 57 N HA 0.495 5.234 4.740 -0.002 0.000 0.270 57 N C -1.849 173.738 175.510 0.129 0.000 1.285 57 N CA -0.404 52.728 53.050 0.137 0.000 0.812 57 N CB 2.357 40.881 38.487 0.063 0.000 1.557 57 N HN 0.638 nan 8.380 nan 0.000 0.487 58 T N 1.850 116.461 114.554 0.096 0.000 2.933 58 T HA 0.467 4.816 4.350 -0.002 0.000 0.305 58 T C -2.785 171.852 174.700 -0.106 0.000 1.092 58 T CA -0.769 61.334 62.100 0.005 0.000 1.008 58 T CB 2.268 71.107 68.868 -0.048 0.000 1.102 58 T HN 0.316 nan 8.240 nan 0.000 0.469 59 P HA 0.376 nan 4.420 nan 0.000 0.270 59 P C -1.092 175.977 177.300 -0.385 0.000 1.223 59 P CA -0.452 62.373 63.100 -0.458 0.000 0.785 59 P CB 0.627 31.844 31.700 -0.806 0.000 0.923 60 V N 3.434 123.114 119.914 -0.389 0.000 2.925 60 V HA 0.832 4.951 4.120 -0.002 0.000 0.311 60 V C -1.223 174.854 176.094 -0.030 0.000 1.104 60 V CA -0.452 61.712 62.300 -0.226 0.000 0.954 60 V CB 1.170 32.880 31.823 -0.189 0.000 1.022 60 V HN 0.605 nan 8.190 nan 0.000 0.427 61 F N 3.717 123.567 119.950 -0.167 0.000 3.090 61 F HA 1.004 5.531 4.527 -0.000 0.000 0.324 61 F C -0.764 175.027 175.800 -0.016 0.000 1.189 61 F CA -0.718 57.248 58.000 -0.057 0.000 0.907 61 F CB 0.963 40.039 39.000 0.128 0.000 1.445 61 F HN 0.804 nan 8.300 nan 0.000 0.500 62 A N 0.816 123.642 122.820 0.010 0.000 2.435 62 A HA 0.914 5.233 4.320 -0.002 0.000 0.304 62 A C -0.993 176.768 177.584 0.295 0.000 1.064 62 A CA -0.491 51.549 52.037 0.004 0.000 0.727 62 A CB 1.374 20.346 19.000 -0.048 0.000 1.284 62 A HN 1.298 nan 8.150 nan 0.000 0.415 63 I N -2.288 118.456 120.570 0.290 0.000 3.466 63 I HA 0.711 4.880 4.170 -0.002 0.000 0.311 63 I C -1.010 175.153 176.117 0.076 0.000 1.155 63 I CA -1.234 60.221 61.300 0.258 0.000 0.959 63 I CB 2.320 40.406 38.000 0.145 0.000 1.332 63 I HN 0.463 nan 8.210 nan 0.000 0.483 64 K N 1.714 122.051 120.400 -0.105 0.000 2.579 64 K HA 0.447 4.766 4.320 -0.002 0.000 0.250 64 K C -0.679 175.820 176.600 -0.169 0.000 0.952 64 K CA -0.733 55.418 56.287 -0.228 0.000 0.857 64 K CB 2.794 35.039 32.500 -0.425 0.000 1.123 64 K HN 0.522 nan 8.250 nan 0.000 0.433 65 K N 1.408 121.717 120.400 -0.152 0.000 3.383 65 K HA 0.139 4.458 4.320 -0.002 0.000 0.164 65 K C -0.193 176.322 176.600 -0.141 0.000 1.145 65 K CA -0.052 56.139 56.287 -0.160 0.000 1.507 65 K CB 0.034 32.442 32.500 -0.153 0.000 2.086 65 K HN 0.191 nan 8.250 nan 0.000 0.502 66 K N 2.814 123.143 120.400 -0.118 0.000 2.049 66 K HA -0.128 4.191 4.320 -0.002 0.000 0.246 66 K C -0.975 175.582 176.600 -0.071 0.000 1.240 66 K CA 0.861 57.098 56.287 -0.084 0.000 1.305 66 K CB -0.703 31.757 32.500 -0.066 0.000 0.861 66 K HN 0.370 nan 8.250 nan 0.000 0.407 67 D N 1.379 121.741 120.400 -0.063 0.000 2.907 67 D HA -0.213 4.426 4.640 -0.002 0.000 0.226 67 D C -0.110 176.143 176.300 -0.078 0.000 1.141 67 D CA 1.364 55.334 54.000 -0.050 0.000 0.779 67 D CB -1.540 39.242 40.800 -0.029 0.000 1.095 67 D HN 0.598 nan 8.370 nan 0.000 0.430 68 S N -2.562 113.070 115.700 -0.113 0.000 3.361 68 S HA -0.325 4.144 4.470 -0.002 0.000 0.288 68 S C 1.294 175.784 174.600 -0.184 0.000 1.269 68 S CA 2.817 60.921 58.200 -0.160 0.000 0.976 68 S CB -1.757 61.364 63.200 -0.132 0.000 1.162 68 S HN 0.714 nan 8.310 nan 0.000 0.643 69 T N 0.660 115.127 114.554 -0.145 0.000 2.275 69 T HA -0.067 4.282 4.350 -0.002 0.000 0.215 69 T C 0.481 175.082 174.700 -0.166 0.000 1.557 69 T CA 1.892 63.916 62.100 -0.126 0.000 1.287 69 T CB -0.178 68.636 68.868 -0.090 0.000 0.868 69 T HN 0.808 nan 8.240 nan 0.000 0.385 70 K N -1.253 119.053 120.400 -0.157 0.000 2.477 70 K HA 0.353 4.672 4.320 -0.002 0.000 0.255 70 K C -1.485 175.051 176.600 -0.107 0.000 0.952 70 K CA -0.738 55.463 56.287 -0.143 0.000 0.826 70 K CB 1.282 33.761 32.500 -0.036 0.000 1.331 70 K HN 0.460 nan 8.250 nan 0.000 0.437 71 W N 2.838 124.124 121.300 -0.024 0.000 2.476 71 W HA -0.009 4.649 4.660 -0.002 0.000 0.338 71 W C 0.958 177.453 176.519 -0.039 0.000 1.328 71 W CA 0.200 57.527 57.345 -0.030 0.000 1.300 71 W CB 0.209 29.656 29.460 -0.023 0.000 1.252 71 W HN 0.434 nan 8.180 nan 0.000 0.568 72 R N 3.499 124.122 120.500 0.205 0.000 2.607 72 R HA 0.418 4.757 4.340 -0.002 0.000 0.261 72 R C -0.526 175.819 176.300 0.075 0.000 1.051 72 R CA -0.836 55.323 56.100 0.098 0.000 1.110 72 R CB 0.977 31.289 30.300 0.019 0.000 1.158 72 R HN 0.388 nan 8.270 nan 0.000 0.543 73 K N 2.961 123.364 120.400 0.005 0.000 2.221 73 K HA 0.377 4.696 4.320 -0.002 0.000 0.258 73 K C -1.852 174.657 176.600 -0.152 0.000 0.944 73 K CA -0.770 55.468 56.287 -0.081 0.000 0.823 73 K CB 1.371 33.834 32.500 -0.062 0.000 1.113 73 K HN 0.411 nan 8.250 nan 0.000 0.431 74 L N 4.714 125.742 121.223 -0.324 0.000 2.404 74 L HA 0.362 4.701 4.340 -0.002 0.000 0.272 74 L C -1.688 174.937 176.870 -0.408 0.000 0.980 74 L CA -0.584 54.031 54.840 -0.375 0.000 0.836 74 L CB 1.842 43.546 42.059 -0.593 0.000 1.238 74 L HN 0.379 nan 8.230 nan 0.000 0.408 75 V N 3.707 123.435 119.914 -0.310 0.000 2.407 75 V HA 0.310 4.429 4.120 -0.002 0.000 0.278 75 V C -0.273 175.638 176.094 -0.306 0.000 1.037 75 V CA -0.545 61.471 62.300 -0.474 0.000 0.900 75 V CB 1.476 32.801 31.823 -0.830 0.000 0.983 75 V HN 0.780 nan 8.190 nan 0.000 0.459 76 D N 3.745 124.045 120.400 -0.166 0.000 2.517 76 D HA 0.178 4.817 4.640 -0.002 0.000 0.220 76 D C 0.344 176.635 176.300 -0.014 0.000 1.158 76 D CA -0.237 53.819 54.000 0.093 0.000 0.992 76 D CB -0.019 40.990 40.800 0.349 0.000 1.058 76 D HN 0.360 nan 8.370 nan 0.000 0.516 77 F N 1.648 121.663 119.950 0.109 0.000 2.725 77 F HA 0.227 4.751 4.527 -0.004 0.000 0.303 77 F C 2.048 177.910 175.800 0.103 0.000 1.167 77 F CA -0.101 57.953 58.000 0.091 0.000 1.403 77 F CB -0.124 38.937 39.000 0.101 0.000 1.077 77 F HN 0.268 nan 8.300 nan 0.000 0.537 78 R N 0.086 120.720 120.500 0.224 0.000 2.113 78 R HA -0.250 4.089 4.340 -0.002 0.000 0.244 78 R C 2.069 178.443 176.300 0.124 0.000 1.142 78 R CA 1.935 58.113 56.100 0.130 0.000 0.953 78 R CB -0.299 30.012 30.300 0.018 0.000 0.860 78 R HN 0.132 nan 8.270 nan 0.000 0.438 79 E N 0.562 120.841 120.200 0.131 0.000 2.077 79 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 79 E C 1.699 178.379 176.600 0.133 0.000 0.989 79 E CA 0.870 57.338 56.400 0.112 0.000 0.800 79 E CB -0.191 29.576 29.700 0.111 0.000 0.746 79 E HN 0.114 nan 8.360 nan 0.000 0.452 80 L N 0.777 122.123 121.223 0.205 0.000 2.201 80 L HA -0.087 4.252 4.340 -0.002 0.000 0.212 80 L C 1.308 178.316 176.870 0.229 0.000 1.105 80 L CA 1.609 56.562 54.840 0.188 0.000 0.775 80 L CB -0.551 41.629 42.059 0.202 0.000 0.913 80 L HN 0.087 nan 8.230 nan 0.000 0.440 81 N N 0.144 118.981 118.700 0.228 0.000 2.216 81 N HA -0.126 4.613 4.740 -0.002 0.000 0.183 81 N C 1.533 177.099 175.510 0.093 0.000 1.017 81 N CA 1.062 54.209 53.050 0.161 0.000 0.861 81 N CB -0.193 38.359 38.487 0.109 0.000 0.986 81 N HN 0.373 nan 8.380 nan 0.000 0.428 82 K N 0.374 120.821 120.400 0.078 0.000 2.555 82 K HA 0.088 4.407 4.320 -0.002 0.000 0.193 82 K C 0.998 177.628 176.600 0.050 0.000 1.032 82 K CA 0.530 56.846 56.287 0.048 0.000 1.004 82 K CB 0.239 32.758 32.500 0.032 0.000 0.804 82 K HN 0.092 nan 8.250 nan 0.000 0.496 83 R N -0.699 119.845 120.500 0.073 0.000 2.549 83 R HA 0.118 4.457 4.340 -0.002 0.000 0.344 83 R C -0.476 175.880 176.300 0.093 0.000 0.979 83 R CA -0.020 56.110 56.100 0.049 0.000 1.140 83 R CB 1.357 31.658 30.300 0.002 0.000 1.377 83 R HN -0.095 nan 8.270 nan 0.000 0.541 84 T N 1.107 115.755 114.554 0.156 0.000 2.767 84 T HA 0.131 4.480 4.350 -0.002 0.000 0.284 84 T C -0.350 174.434 174.700 0.139 0.000 0.973 84 T CA -0.419 61.821 62.100 0.233 0.000 0.996 84 T CB 1.644 70.732 68.868 0.366 0.000 0.927 84 T HN -0.056 nan 8.240 nan 0.000 0.456 85 Q N 3.089 122.950 119.800 0.101 0.000 2.304 85 Q HA -0.021 4.318 4.340 -0.002 0.000 0.301 85 Q C -0.220 175.787 176.000 0.012 0.000 1.063 85 Q CA 0.496 56.299 55.803 0.000 0.000 0.947 85 Q CB 0.217 28.889 28.738 -0.109 0.000 1.201 85 Q HN 0.459 nan 8.270 nan 0.000 0.389 86 D N 3.216 123.609 120.400 -0.011 0.000 2.455 86 D HA -0.046 4.593 4.640 -0.002 0.000 0.241 86 D C -0.561 175.649 176.300 -0.149 0.000 1.138 86 D CA 0.448 54.460 54.000 0.020 0.000 0.877 86 D CB 0.264 41.083 40.800 0.032 0.000 1.187 86 D HN 0.429 nan 8.370 nan 0.000 0.451 87 F N 3.065 122.810 119.950 -0.342 0.000 2.467 87 F HA 0.122 4.648 4.527 -0.002 0.000 0.349 87 F C 1.365 176.964 175.800 -0.335 0.000 1.182 87 F CA -1.073 56.617 58.000 -0.517 0.000 1.279 87 F CB -0.283 38.457 39.000 -0.433 0.000 1.626 87 F HN 0.498 nan 8.300 nan 0.000 0.596 88 W N 1.111 122.422 121.300 0.018 0.000 2.504 88 W HA -0.246 4.414 4.660 -0.000 0.000 0.257 88 W C 1.354 177.892 176.519 0.031 0.000 1.225 88 W CA 0.780 58.136 57.345 0.018 0.000 1.205 88 W CB -0.886 28.564 29.460 -0.016 0.000 1.137 88 W HN 0.459 nan 8.180 nan 0.000 0.612 89 E N 1.847 122.387 120.200 0.568 0.000 2.172 89 E HA -0.299 4.049 4.350 -0.002 0.000 0.213 89 E C 1.477 178.268 176.600 0.318 0.000 1.051 89 E CA 3.430 60.128 56.400 0.496 0.000 0.860 89 E CB -1.086 28.743 29.700 0.214 0.000 0.755 89 E HN 0.279 nan 8.360 nan 0.000 0.462 90 V N -1.730 118.326 119.914 0.236 0.000 4.290 90 V HA 0.136 4.255 4.120 -0.002 0.000 0.159 90 V C 0.542 176.738 176.094 0.171 0.000 1.350 90 V CA 0.422 62.834 62.300 0.187 0.000 1.154 90 V CB 0.422 32.335 31.823 0.150 0.000 1.236 90 V HN 0.550 nan 8.190 nan 0.000 0.608 91 Q N -0.841 119.047 119.800 0.147 0.000 2.404 91 Q HA 0.382 4.721 4.340 -0.002 0.000 0.417 91 Q C -0.859 175.187 176.000 0.078 0.000 0.524 91 Q CA -0.727 55.151 55.803 0.124 0.000 1.003 91 Q CB 0.952 29.776 28.738 0.144 0.000 0.882 91 Q HN 0.121 nan 8.270 nan 0.000 0.401 92 L N 1.841 123.117 121.223 0.088 0.000 2.511 92 L HA 0.533 4.872 4.340 -0.002 0.000 0.239 92 L C 0.116 177.027 176.870 0.067 0.000 1.400 92 L CA 2.216 57.073 54.840 0.028 0.000 1.226 92 L CB -0.628 41.476 42.059 0.075 0.000 1.475 92 L HN 0.793 nan 8.230 nan 0.000 0.428 93 G N 1.133 109.956 108.800 0.038 0.000 2.483 93 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.521 93 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.521 93 G C -0.280 174.711 174.900 0.150 0.000 1.278 93 G CA -0.503 44.635 45.100 0.064 0.000 0.965 93 G HN 0.258 nan 8.290 nan 0.000 0.504 94 I N 2.875 123.546 120.570 0.169 0.000 3.112 94 I HA 0.172 4.341 4.170 -0.002 0.000 0.284 94 I C -1.075 175.201 176.117 0.264 0.000 1.227 94 I CA -1.092 60.323 61.300 0.191 0.000 1.369 94 I CB 0.698 38.796 38.000 0.163 0.000 1.376 94 I HN 0.343 nan 8.210 nan 0.000 0.608 95 P HA -0.119 nan 4.420 nan 0.000 0.260 95 P C -0.452 176.959 177.300 0.186 0.000 1.207 95 P CA 0.388 63.601 63.100 0.189 0.000 0.780 95 P CB -0.051 31.725 31.700 0.128 0.000 0.789 96 H N 7.035 126.167 119.070 0.104 0.000 3.214 96 H HA -0.040 4.515 4.556 -0.002 0.000 0.291 96 H C -1.566 173.683 175.328 -0.132 0.000 0.926 96 H CA -0.774 55.203 56.048 -0.118 0.000 1.409 96 H CB 0.097 29.749 29.762 -0.184 0.000 1.406 96 H HN 0.287 nan 8.280 nan 0.000 0.561 97 P HA 0.025 nan 4.420 nan 0.000 0.264 97 P C 0.205 177.162 177.300 -0.572 0.000 1.229 97 P CA -0.020 62.813 63.100 -0.444 0.000 0.780 97 P CB 0.672 32.181 31.700 -0.319 0.000 0.808 98 A N 4.075 126.736 122.820 -0.264 0.000 2.067 98 A HA 0.013 4.332 4.320 -0.002 0.000 0.219 98 A C 2.091 179.584 177.584 -0.150 0.000 1.158 98 A CA 1.596 53.538 52.037 -0.159 0.000 0.661 98 A CB -0.931 18.043 19.000 -0.044 0.000 0.801 98 A HN 0.577 nan 8.150 nan 0.000 0.452 99 G N -0.893 107.818 108.800 -0.147 0.000 2.939 99 G HA2 0.185 4.144 3.960 -0.002 0.000 0.210 99 G HA3 0.185 4.144 3.960 -0.002 0.000 0.210 99 G C 1.234 176.064 174.900 -0.117 0.000 1.160 99 G CA 0.592 45.628 45.100 -0.106 0.000 0.770 99 G HN 0.451 nan 8.290 nan 0.000 0.543 100 L N 1.729 122.853 121.223 -0.165 0.000 2.127 100 L HA -0.062 4.277 4.340 -0.002 0.000 0.211 100 L C 2.715 179.506 176.870 -0.132 0.000 1.089 100 L CA 2.444 57.204 54.840 -0.134 0.000 0.757 100 L CB -0.330 41.631 42.059 -0.163 0.000 0.899 100 L HN 0.380 nan 8.230 nan 0.000 0.434 101 K N -1.291 119.024 120.400 -0.142 0.000 2.362 101 K HA -0.108 4.211 4.320 -0.002 0.000 0.200 101 K C 1.504 178.017 176.600 -0.146 0.000 1.046 101 K CA 1.064 57.267 56.287 -0.141 0.000 0.952 101 K CB -0.284 32.146 32.500 -0.117 0.000 0.753 101 K HN 0.299 nan 8.250 nan 0.000 0.466 102 K N 1.134 121.465 120.400 -0.116 0.000 2.284 102 K HA 0.087 4.406 4.320 -0.002 0.000 0.198 102 K C 0.197 176.737 176.600 -0.100 0.000 1.048 102 K CA 0.307 56.537 56.287 -0.095 0.000 0.987 102 K CB 0.178 32.638 32.500 -0.067 0.000 0.800 102 K HN 0.087 nan 8.250 nan 0.000 0.486 103 K N 2.221 122.560 120.400 -0.102 0.000 2.401 103 K HA 0.003 4.321 4.320 -0.002 0.000 0.278 103 K C 1.054 177.588 176.600 -0.110 0.000 1.018 103 K CA 0.119 56.356 56.287 -0.083 0.000 0.981 103 K CB 1.019 33.487 32.500 -0.054 0.000 0.933 103 K HN -0.004 nan 8.250 nan 0.000 0.477 104 K N 1.231 121.580 120.400 -0.085 0.000 2.127 104 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 104 K C 0.289 176.850 176.600 -0.066 0.000 1.047 104 K CA 1.455 57.694 56.287 -0.080 0.000 0.927 104 K CB 0.216 32.677 32.500 -0.064 0.000 0.716 104 K HN 0.723 nan 8.250 nan 0.000 0.450 105 S N -1.424 114.184 115.700 -0.154 0.000 2.618 105 S HA 0.610 5.079 4.470 -0.002 0.000 0.277 105 S C -0.973 173.476 174.600 -0.252 0.000 1.138 105 S CA -1.128 56.892 58.200 -0.299 0.000 0.844 105 S CB 2.651 65.579 63.200 -0.453 0.000 1.127 105 S HN -0.118 nan 8.310 nan 0.000 0.474 106 V N 1.253 121.023 119.914 -0.239 0.000 2.711 106 V HA 0.567 4.686 4.120 -0.002 0.000 0.304 106 V C -0.634 175.494 176.094 0.057 0.000 1.097 106 V CA -0.428 61.873 62.300 0.002 0.000 0.906 106 V CB 1.981 33.801 31.823 -0.006 0.000 1.015 106 V HN 1.089 nan 8.190 nan 0.000 0.427 107 T N 3.576 118.242 114.554 0.187 0.000 2.925 107 T HA 0.674 5.023 4.350 -0.002 0.000 0.285 107 T C -0.462 174.318 174.700 0.133 0.000 1.021 107 T CA -0.560 61.631 62.100 0.152 0.000 1.042 107 T CB 2.012 70.963 68.868 0.138 0.000 1.037 107 T HN 0.375 nan 8.240 nan 0.000 0.481 108 V N 3.522 123.502 119.914 0.110 0.000 2.304 108 V HA 0.378 4.497 4.120 -0.002 0.000 0.278 108 V C -0.231 175.795 176.094 -0.113 0.000 1.018 108 V CA -0.747 61.522 62.300 -0.053 0.000 0.814 108 V CB 0.581 32.402 31.823 -0.003 0.000 1.021 108 V HN 0.686 nan 8.190 nan 0.000 0.440 109 L N 3.426 124.554 121.223 -0.159 0.000 2.375 109 L HA 0.529 4.868 4.340 -0.002 0.000 0.271 109 L C 0.280 177.059 176.870 -0.152 0.000 1.107 109 L CA -0.312 54.447 54.840 -0.135 0.000 0.806 109 L CB 1.155 43.136 42.059 -0.129 0.000 1.146 109 L HN 0.547 nan 8.230 nan 0.000 0.447 110 D N 2.315 122.640 120.400 -0.124 0.000 2.428 110 D HA 0.187 4.826 4.640 -0.002 0.000 0.221 110 D C -0.097 176.128 176.300 -0.124 0.000 1.123 110 D CA -0.381 53.549 54.000 -0.116 0.000 0.869 110 D CB 1.533 42.267 40.800 -0.109 0.000 1.032 110 D HN 0.248 nan 8.370 nan 0.000 0.506 111 V N 2.277 122.113 119.914 -0.131 0.000 2.852 111 V HA 0.533 4.652 4.120 -0.002 0.000 0.359 111 V C 1.176 177.104 176.094 -0.277 0.000 1.244 111 V CA -0.139 62.049 62.300 -0.186 0.000 1.371 111 V CB 0.428 32.146 31.823 -0.175 0.000 1.491 111 V HN 0.442 nan 8.190 nan 0.000 0.603 112 G N -0.358 108.319 108.800 -0.206 0.000 2.986 112 G HA2 0.026 3.985 3.960 -0.002 0.000 0.213 112 G HA3 0.026 3.985 3.960 -0.002 0.000 0.213 112 G C 0.805 175.474 174.900 -0.385 0.000 1.156 112 G CA 0.311 45.334 45.100 -0.128 0.000 0.763 112 G HN 0.476 nan 8.290 nan 0.000 0.547 113 D N 0.941 121.008 120.400 -0.555 0.000 2.347 113 D HA 0.102 4.741 4.640 -0.002 0.000 0.215 113 D C 2.530 178.438 176.300 -0.654 0.000 0.976 113 D CA 0.685 54.148 54.000 -0.895 0.000 0.884 113 D CB 0.307 40.778 40.800 -0.549 0.000 0.915 113 D HN 0.299 nan 8.370 nan 0.000 0.526 114 A N -0.089 122.379 122.820 -0.585 0.000 1.929 114 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 114 A C 1.648 178.806 177.584 -0.709 0.000 1.176 114 A CA 0.765 52.419 52.037 -0.639 0.000 0.628 114 A CB -0.788 17.703 19.000 -0.848 0.000 0.816 114 A HN 0.189 nan 8.150 nan 0.000 0.444 115 Y N -0.994 119.053 120.300 -0.422 0.000 2.315 115 Y HA -0.149 4.399 4.550 -0.004 0.000 0.288 115 Y C 1.576 177.593 175.900 0.196 0.000 1.154 115 Y CA 0.595 58.593 58.100 -0.171 0.000 1.229 115 Y CB -0.741 37.742 38.460 0.039 0.000 0.980 115 Y HN 0.332 nan 8.280 nan 0.000 0.540 116 F N -0.199 119.781 119.950 0.050 0.000 2.724 116 F HA -0.117 4.409 4.527 -0.002 0.000 0.297 116 F C 2.098 177.939 175.800 0.069 0.000 1.200 116 F CA 0.424 58.475 58.000 0.085 0.000 1.468 116 F CB -1.248 37.787 39.000 0.059 0.000 1.116 116 F HN 0.123 nan 8.300 nan 0.000 0.599 117 S N -1.812 114.032 115.700 0.240 0.000 2.527 117 S HA 0.102 4.571 4.470 -0.002 0.000 0.225 117 S C 0.681 175.395 174.600 0.191 0.000 1.046 117 S CA -0.122 58.192 58.200 0.189 0.000 0.929 117 S CB -0.619 62.688 63.200 0.179 0.000 0.851 117 S HN -0.121 nan 8.310 nan 0.000 0.565 118 V N 6.086 126.137 119.914 0.228 0.000 2.458 118 V HA 0.229 4.348 4.120 -0.002 0.000 0.287 118 V C -1.959 174.251 176.094 0.194 0.000 1.009 118 V CA -1.302 61.137 62.300 0.232 0.000 1.091 118 V CB -0.196 31.812 31.823 0.308 0.000 0.960 118 V HN 0.422 nan 8.190 nan 0.000 0.476 119 P HA 0.223 nan 4.420 nan 0.000 0.274 119 P C -0.755 176.628 177.300 0.139 0.000 1.256 119 P CA -0.549 62.628 63.100 0.128 0.000 0.795 119 P CB 1.161 32.920 31.700 0.098 0.000 1.038 120 L N 1.390 122.687 121.223 0.124 0.000 2.313 120 L HA 0.371 4.710 4.340 -0.002 0.000 0.283 120 L C -0.109 176.827 176.870 0.111 0.000 1.013 120 L CA -0.665 54.255 54.840 0.133 0.000 0.816 120 L CB 0.485 42.614 42.059 0.117 0.000 1.236 120 L HN 0.270 nan 8.230 nan 0.000 0.419 121 D N 3.157 123.627 120.400 0.116 0.000 3.046 121 D HA -0.193 4.446 4.640 -0.002 0.000 0.213 121 D C 0.949 177.305 176.300 0.092 0.000 1.074 121 D CA 0.716 54.775 54.000 0.098 0.000 0.785 121 D CB 0.810 41.667 40.800 0.094 0.000 1.160 121 D HN 0.668 nan 8.370 nan 0.000 0.524 122 E N 2.732 122.968 120.200 0.059 0.000 2.204 122 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 122 E C 0.817 177.421 176.600 0.007 0.000 0.990 122 E CA 0.782 57.200 56.400 0.029 0.000 0.821 122 E CB 0.175 29.887 29.700 0.020 0.000 0.750 122 E HN 0.571 nan 8.360 nan 0.000 0.477 123 D N -0.954 119.467 120.400 0.034 0.000 2.317 123 D HA -0.085 4.554 4.640 -0.002 0.000 0.211 123 D C 1.302 177.576 176.300 -0.044 0.000 0.966 123 D CA 0.227 54.230 54.000 0.006 0.000 0.876 123 D CB -0.084 40.747 40.800 0.051 0.000 0.927 123 D HN 0.165 nan 8.370 nan 0.000 0.519 124 F N 1.421 121.275 119.950 -0.159 0.000 2.664 124 F HA 0.139 4.665 4.527 -0.003 0.000 0.296 124 F C 2.041 177.611 175.800 -0.384 0.000 1.125 124 F CA 0.248 58.111 58.000 -0.229 0.000 1.444 124 F CB 0.150 39.106 39.000 -0.074 0.000 1.114 124 F HN -0.250 nan 8.300 nan 0.000 0.576 125 R N 0.939 121.289 120.500 -0.249 0.000 2.127 125 R HA -0.173 4.166 4.340 -0.002 0.000 0.238 125 R C 2.133 178.216 176.300 -0.361 0.000 1.134 125 R CA 1.744 57.700 56.100 -0.240 0.000 0.975 125 R CB -0.426 29.814 30.300 -0.100 0.000 0.865 125 R HN 0.376 nan 8.270 nan 0.000 0.447 126 K N -0.171 119.934 120.400 -0.492 0.000 2.360 126 K HA -0.146 4.173 4.320 -0.002 0.000 0.201 126 K C 0.651 176.993 176.600 -0.431 0.000 1.046 126 K CA 1.314 57.363 56.287 -0.398 0.000 0.945 126 K CB -0.126 32.170 32.500 -0.339 0.000 0.750 126 K HN 0.274 nan 8.250 nan 0.000 0.464 127 Y N 2.202 122.166 120.300 -0.559 0.000 2.471 127 Y HA 0.060 4.610 4.550 0.000 0.000 0.286 127 Y C 1.636 177.282 175.900 -0.423 0.000 1.188 127 Y CA 0.416 58.112 58.100 -0.672 0.000 1.286 127 Y CB -0.184 37.661 38.460 -1.025 0.000 1.072 127 Y HN 0.212 nan 8.280 nan 0.000 0.517 128 T N -2.840 111.605 114.554 -0.181 0.000 3.176 128 T HA 0.592 4.941 4.350 -0.002 0.000 0.263 128 T C 0.813 175.740 174.700 0.378 0.000 1.021 128 T CA -0.135 62.023 62.100 0.097 0.000 0.905 128 T CB -0.448 68.419 68.868 -0.000 0.000 1.057 128 T HN 0.186 nan 8.240 nan 0.000 0.558 129 A N 1.806 124.762 122.820 0.228 0.000 2.466 129 A HA 0.594 4.913 4.320 -0.002 0.000 0.238 129 A C -0.092 177.679 177.584 0.312 0.000 1.074 129 A CA -0.365 51.789 52.037 0.194 0.000 0.774 129 A CB -0.348 18.723 19.000 0.118 0.000 1.015 129 A HN 0.964 nan 8.150 nan 0.000 0.498 130 F N -1.735 118.255 119.950 0.067 0.000 2.741 130 F HA 0.708 5.233 4.527 -0.003 0.000 0.311 130 F C -0.752 175.051 175.800 0.006 0.000 1.149 130 F CA -0.675 57.331 58.000 0.011 0.000 0.930 130 F CB 1.251 40.237 39.000 -0.024 0.000 1.312 130 F HN 0.369 nan 8.300 nan 0.000 0.450 131 T N 3.152 117.789 114.554 0.138 0.000 2.965 131 T HA 0.497 4.846 4.350 -0.002 0.000 0.306 131 T C -0.501 174.230 174.700 0.052 0.000 0.991 131 T CA -0.358 61.738 62.100 -0.008 0.000 1.001 131 T CB 0.973 69.813 68.868 -0.048 0.000 0.984 131 T HN 0.627 nan 8.240 nan 0.000 0.446 132 I N 6.716 127.323 120.570 0.061 0.000 2.517 132 I HA 0.209 4.378 4.170 -0.002 0.000 0.285 132 I C -1.601 174.505 176.117 -0.018 0.000 1.106 132 I CA -1.716 59.612 61.300 0.048 0.000 1.402 132 I CB 0.676 38.728 38.000 0.087 0.000 1.399 132 I HN 0.312 nan 8.210 nan 0.000 0.535 133 P HA 0.221 nan 4.420 nan 0.000 0.279 133 P C -1.068 176.207 177.300 -0.042 0.000 1.276 133 P CA -0.466 62.607 63.100 -0.046 0.000 0.801 133 P CB 1.280 32.949 31.700 -0.052 0.000 1.127 134 S N -0.697 114.979 115.700 -0.041 0.000 2.536 134 S HA 0.528 4.997 4.470 -0.002 0.000 0.287 134 S C 0.270 174.850 174.600 -0.035 0.000 1.101 134 S CA -0.975 57.202 58.200 -0.039 0.000 0.950 134 S CB 0.439 63.615 63.200 -0.039 0.000 1.056 134 S HN 0.292 nan 8.310 nan 0.000 0.481 135 I N 2.653 123.203 120.570 -0.034 0.000 2.845 135 I HA -0.024 4.145 4.170 -0.002 0.000 0.296 135 I C 1.383 177.484 176.117 -0.026 0.000 1.216 135 I CA 0.373 61.655 61.300 -0.029 0.000 1.438 135 I CB -0.330 37.653 38.000 -0.028 0.000 1.342 135 I HN 0.948 nan 8.210 nan 0.000 0.577 136 N N 4.249 122.935 118.700 -0.024 0.000 2.809 136 N HA -0.297 4.442 4.740 -0.002 0.000 0.244 136 N C 0.210 175.707 175.510 -0.023 0.000 1.018 136 N CA 1.564 54.601 53.050 -0.021 0.000 0.917 136 N CB -0.762 37.713 38.487 -0.019 0.000 1.130 136 N HN 0.869 nan 8.380 nan 0.000 0.591 137 N N -1.644 117.041 118.700 -0.026 0.000 2.782 137 N HA -0.192 4.547 4.740 -0.002 0.000 0.251 137 N C 0.376 175.868 175.510 -0.029 0.000 1.101 137 N CA 1.339 54.373 53.050 -0.028 0.000 0.764 137 N CB -1.462 37.010 38.487 -0.025 0.000 1.122 137 N HN 0.706 nan 8.380 nan 0.000 0.561 138 E N -0.184 119.999 120.200 -0.028 0.000 2.046 138 E HA -0.002 4.347 4.350 -0.002 0.000 0.190 138 E C 0.232 176.813 176.600 -0.031 0.000 0.982 138 E CA 1.092 57.476 56.400 -0.027 0.000 0.800 138 E CB 0.108 29.794 29.700 -0.024 0.000 0.756 138 E HN 0.283 nan 8.360 nan 0.000 0.449 139 T N 2.665 117.198 114.554 -0.035 0.000 2.875 139 T HA 0.268 4.617 4.350 -0.002 0.000 0.284 139 T C -2.414 172.257 174.700 -0.049 0.000 0.995 139 T CA -1.595 60.481 62.100 -0.041 0.000 1.060 139 T CB 1.405 70.248 68.868 -0.041 0.000 0.967 139 T HN -0.117 nan 8.240 nan 0.000 0.476 140 P HA 0.221 nan 4.420 nan 0.000 0.268 140 P C 0.244 177.497 177.300 -0.077 0.000 1.208 140 P CA -0.291 62.769 63.100 -0.067 0.000 0.777 140 P CB 0.282 31.937 31.700 -0.075 0.000 0.875 141 G N 2.721 111.472 108.800 -0.083 0.000 2.378 141 G HA2 0.325 4.284 3.960 -0.002 0.000 0.255 141 G HA3 0.325 4.284 3.960 -0.002 0.000 0.255 141 G C 0.040 174.858 174.900 -0.137 0.000 1.270 141 G CA -0.491 44.555 45.100 -0.091 0.000 0.876 141 G HN 0.394 nan 8.290 nan 0.000 0.521 142 I N 1.858 122.340 120.570 -0.147 0.000 2.517 142 I HA 0.208 4.377 4.170 -0.002 0.000 0.285 142 I C 0.480 176.368 176.117 -0.382 0.000 1.106 142 I CA 0.075 61.212 61.300 -0.270 0.000 1.402 142 I CB 0.163 38.044 38.000 -0.199 0.000 1.399 142 I HN 0.324 nan 8.210 nan 0.000 0.535 143 R N 6.333 126.535 120.500 -0.497 0.000 2.295 143 R HA 0.573 4.912 4.340 -0.002 0.000 0.324 143 R C -1.170 174.720 176.300 -0.682 0.000 0.968 143 R CA -0.572 55.236 56.100 -0.487 0.000 0.837 143 R CB 1.495 31.612 30.300 -0.305 0.000 1.133 143 R HN 0.476 nan 8.270 nan 0.000 0.450 144 Y N 0.504 120.411 120.300 -0.656 0.000 2.650 144 Y HA 0.397 4.938 4.550 -0.016 0.000 0.331 144 Y C 0.221 175.844 175.900 -0.462 0.000 1.082 144 Y CA -0.891 56.861 58.100 -0.578 0.000 1.171 144 Y CB 1.800 39.865 38.460 -0.658 0.000 1.326 144 Y HN 0.360 nan 8.280 nan 0.000 0.513 145 Q N 0.402 120.167 119.800 -0.058 0.000 2.315 145 Q HA 0.339 4.678 4.340 -0.002 0.000 0.273 145 Q C -1.981 174.049 176.000 0.050 0.000 1.053 145 Q CA -0.810 55.010 55.803 0.028 0.000 0.817 145 Q CB 1.692 30.412 28.738 -0.030 0.000 1.326 145 Q HN 0.724 nan 8.270 nan 0.000 0.423 146 Y N 2.141 122.477 120.300 0.060 0.000 2.497 146 Y HA 0.066 4.621 4.550 0.008 0.000 0.334 146 Y C 1.035 176.916 175.900 -0.032 0.000 1.199 146 Y CA 0.830 58.941 58.100 0.019 0.000 1.425 146 Y CB 0.730 39.193 38.460 0.005 0.000 1.291 146 Y HN 0.658 nan 8.280 nan 0.000 0.562 147 N N 1.206 119.940 118.700 0.057 0.000 2.171 147 N HA 0.131 4.870 4.740 -0.002 0.000 0.212 147 N C -1.296 174.261 175.510 0.079 0.000 1.184 147 N CA 0.370 53.444 53.050 0.040 0.000 0.888 147 N CB 0.905 39.385 38.487 -0.011 0.000 1.038 147 N HN 0.342 nan 8.380 nan 0.000 0.517 148 V N -2.576 117.427 119.914 0.149 0.000 3.120 148 V HA 0.480 4.599 4.120 -0.002 0.000 0.303 148 V C -0.112 176.100 176.094 0.196 0.000 1.238 148 V CA -1.244 61.149 62.300 0.155 0.000 1.008 148 V CB 1.837 33.720 31.823 0.099 0.000 1.064 148 V HN -0.142 nan 8.190 nan 0.000 0.434 149 L N 3.158 124.496 121.223 0.193 0.000 2.667 149 L HA 0.219 4.558 4.340 -0.002 0.000 0.278 149 L C -2.185 174.725 176.870 0.067 0.000 1.217 149 L CA -0.428 54.509 54.840 0.161 0.000 0.935 149 L CB 0.090 42.275 42.059 0.211 0.000 1.193 149 L HN 0.532 nan 8.230 nan 0.000 0.493 150 P HA 0.238 nan 4.420 nan 0.000 0.298 150 P C -1.239 175.943 177.300 -0.198 0.000 1.314 150 P CA -0.867 61.973 63.100 -0.434 0.000 0.854 150 P CB 0.984 31.960 31.700 -1.207 0.000 1.019 151 Q N 1.306 121.146 119.800 0.066 0.000 2.304 151 Q HA 0.310 4.649 4.340 -0.002 0.000 0.301 151 Q C 1.291 177.361 176.000 0.116 0.000 1.063 151 Q CA 1.227 57.100 55.803 0.117 0.000 0.947 151 Q CB -0.318 28.589 28.738 0.281 0.000 1.201 151 Q HN 0.876 nan 8.270 nan 0.000 0.389 152 G N 1.021 109.888 108.800 0.111 0.000 2.284 152 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.230 152 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.230 152 G C -0.520 174.535 174.900 0.260 0.000 1.021 152 G CA -0.173 45.076 45.100 0.248 0.000 0.619 152 G HN 0.639 nan 8.290 nan 0.000 0.510 153 W N 3.060 124.249 121.300 -0.186 0.000 2.184 153 W HA 0.601 5.260 4.660 -0.000 0.000 0.338 153 W C 1.650 177.953 176.519 -0.361 0.000 1.257 153 W CA -0.276 56.832 57.345 -0.395 0.000 1.243 153 W CB 1.031 30.111 29.460 -0.633 0.000 1.122 153 W HN 0.274 nan 8.180 nan 0.000 0.585 154 K N 2.232 122.099 120.400 -0.887 0.000 2.167 154 K HA 0.053 4.372 4.320 -0.002 0.000 0.203 154 K C 1.728 177.524 176.600 -1.340 0.000 1.052 154 K CA 1.469 57.228 56.287 -0.879 0.000 0.956 154 K CB -0.623 31.522 32.500 -0.593 0.000 0.735 154 K HN 0.590 nan 8.250 nan 0.000 0.451 155 G N 0.752 108.128 108.800 -2.373 0.000 2.448 155 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.219 155 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.219 155 G C 1.337 175.462 174.900 -1.291 0.000 1.127 155 G CA 0.722 44.305 45.100 -2.529 0.000 0.766 155 G HN 0.335 nan 8.290 nan 0.000 0.552 156 S N 1.551 116.705 115.700 -0.910 0.000 2.398 156 S HA -0.110 4.359 4.470 -0.002 0.000 0.220 156 S C 0.390 174.860 174.600 -0.216 0.000 1.038 156 S CA 1.764 59.626 58.200 -0.563 0.000 1.080 156 S CB -0.858 61.657 63.200 -1.142 0.000 1.039 156 S HN 0.367 nan 8.310 nan 0.000 0.419 157 P HA -0.124 nan 4.420 nan 0.000 0.218 157 P C 1.011 178.311 177.300 0.001 0.000 1.146 157 P CA 1.674 64.840 63.100 0.110 0.000 0.820 157 P CB -0.131 31.535 31.700 -0.056 0.000 0.778 158 A N -0.743 121.936 122.820 -0.235 0.000 1.930 158 A HA -0.040 4.279 4.320 -0.002 0.000 0.215 158 A C 2.345 179.919 177.584 -0.018 0.000 1.176 158 A CA 0.831 52.757 52.037 -0.186 0.000 0.632 158 A CB -1.257 17.482 19.000 -0.436 0.000 0.819 158 A HN 0.110 nan 8.150 nan 0.000 0.445 159 I N -2.065 118.498 120.570 -0.011 0.000 2.193 159 I HA -0.119 4.050 4.170 -0.002 0.000 0.240 159 I C 1.969 178.191 176.117 0.175 0.000 1.084 159 I CA 1.083 62.456 61.300 0.121 0.000 1.365 159 I CB -0.096 37.996 38.000 0.153 0.000 1.064 159 I HN 0.409 nan 8.210 nan 0.000 0.410 160 F N 1.247 121.254 119.950 0.095 0.000 2.795 160 F HA -0.041 4.486 4.527 0.000 0.000 0.303 160 F C 2.185 178.015 175.800 0.050 0.000 1.186 160 F CA 0.510 58.575 58.000 0.107 0.000 1.415 160 F CB -0.397 38.718 39.000 0.192 0.000 1.106 160 F HN 0.093 nan 8.300 nan 0.000 0.558 161 Q N -0.005 119.795 119.800 -0.000 0.000 2.119 161 Q HA -0.173 4.166 4.340 -0.002 0.000 0.201 161 Q C 2.441 178.342 176.000 -0.165 0.000 0.972 161 Q CA 1.767 57.529 55.803 -0.068 0.000 0.847 161 Q CB -0.051 28.690 28.738 0.004 0.000 0.903 161 Q HN 0.555 nan 8.270 nan 0.000 0.433 162 S N 0.028 115.643 115.700 -0.142 0.000 2.351 162 S HA -0.182 4.287 4.470 -0.002 0.000 0.220 162 S C 2.091 176.541 174.600 -0.251 0.000 1.035 162 S CA 1.694 59.812 58.200 -0.137 0.000 1.031 162 S CB -0.794 62.362 63.200 -0.073 0.000 0.928 162 S HN 0.411 nan 8.310 nan 0.000 0.433 163 S N 1.797 117.243 115.700 -0.423 0.000 2.402 163 S HA -0.107 4.362 4.470 -0.002 0.000 0.233 163 S C 1.810 176.059 174.600 -0.586 0.000 1.030 163 S CA 1.670 59.544 58.200 -0.543 0.000 1.003 163 S CB -0.591 62.118 63.200 -0.818 0.000 0.813 163 S HN 0.508 nan 8.310 nan 0.000 0.477 164 M N 2.100 121.286 119.600 -0.689 0.000 2.064 164 M HA -0.081 4.398 4.480 -0.002 0.000 0.260 164 M C 2.149 178.312 176.300 -0.227 0.000 1.073 164 M CA 1.703 56.774 55.300 -0.382 0.000 1.124 164 M CB -1.433 31.033 32.600 -0.222 0.000 1.326 164 M HN 0.196 nan 8.290 nan 0.000 0.410 165 T N 1.030 115.478 114.554 -0.178 0.000 2.624 165 T HA -0.279 4.070 4.350 -0.002 0.000 0.266 165 T C 1.715 176.333 174.700 -0.135 0.000 1.050 165 T CA 2.334 64.363 62.100 -0.120 0.000 1.163 165 T CB -0.449 68.369 68.868 -0.084 0.000 0.861 165 T HN 0.452 nan 8.240 nan 0.000 0.443 166 K N 0.342 120.650 120.400 -0.153 0.000 2.147 166 K HA 0.056 4.375 4.320 -0.002 0.000 0.205 166 K C 2.273 178.739 176.600 -0.223 0.000 1.049 166 K CA 1.032 57.232 56.287 -0.146 0.000 0.936 166 K CB -0.266 32.166 32.500 -0.114 0.000 0.722 166 K HN 0.388 nan 8.250 nan 0.000 0.446 167 I N 0.920 121.324 120.570 -0.278 0.000 2.353 167 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 167 I C 2.030 177.936 176.117 -0.352 0.000 1.119 167 I CA 1.190 62.241 61.300 -0.415 0.000 1.417 167 I CB -0.165 37.657 38.000 -0.296 0.000 1.078 167 I HN 0.112 nan 8.210 nan 0.000 0.421 168 L N -0.047 121.016 121.223 -0.267 0.000 2.270 168 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 168 L C 2.359 179.125 176.870 -0.173 0.000 1.104 168 L CA 0.317 54.997 54.840 -0.266 0.000 0.804 168 L CB -0.471 41.475 42.059 -0.188 0.000 0.937 168 L HN 0.125 nan 8.230 nan 0.000 0.450 169 E N 0.970 121.089 120.200 -0.134 0.000 2.164 169 E HA -0.259 4.090 4.350 -0.002 0.000 0.233 169 E C -0.503 176.072 176.600 -0.041 0.000 1.073 169 E CA 2.482 58.837 56.400 -0.075 0.000 0.941 169 E CB -1.442 28.215 29.700 -0.071 0.000 0.820 169 E HN 0.246 nan 8.360 nan 0.000 0.486 170 P HA -0.141 nan 4.420 nan 0.000 0.210 170 P C 1.515 178.826 177.300 0.018 0.000 1.185 170 P CA 1.571 64.691 63.100 0.035 0.000 0.924 170 P CB -0.422 31.370 31.700 0.155 0.000 0.786 171 F N 0.942 120.779 119.950 -0.188 0.000 2.111 171 F HA -0.252 4.275 4.527 -0.001 0.000 0.300 171 F C 1.896 177.612 175.800 -0.139 0.000 1.088 171 F CA 1.808 59.680 58.000 -0.214 0.000 1.243 171 F CB -0.557 38.170 39.000 -0.455 0.000 0.996 171 F HN -0.181 nan 8.300 nan 0.000 0.483 172 K N -0.212 120.271 120.400 0.138 0.000 2.362 172 K HA -0.171 4.148 4.320 -0.002 0.000 0.200 172 K C 2.102 178.695 176.600 -0.012 0.000 1.046 172 K CA 0.898 57.236 56.287 0.085 0.000 0.952 172 K CB -0.048 32.483 32.500 0.052 0.000 0.753 172 K HN 0.312 nan 8.250 nan 0.000 0.466 173 K N 1.140 121.515 120.400 -0.043 0.000 2.056 173 K HA -0.079 4.240 4.320 -0.002 0.000 0.205 173 K C 1.592 178.137 176.600 -0.091 0.000 1.035 173 K CA 0.826 57.082 56.287 -0.051 0.000 0.955 173 K CB 0.138 32.618 32.500 -0.033 0.000 0.769 173 K HN 0.009 nan 8.250 nan 0.000 0.447 174 Q N 0.538 120.260 119.800 -0.129 0.000 2.576 174 Q HA -0.074 4.265 4.340 -0.002 0.000 0.218 174 Q C -0.402 175.462 176.000 -0.227 0.000 0.983 174 Q CA 0.608 56.313 55.803 -0.163 0.000 0.920 174 Q CB -0.022 28.610 28.738 -0.177 0.000 0.973 174 Q HN 0.225 nan 8.270 nan 0.000 0.528 175 N N -0.137 118.418 118.700 -0.242 0.000 2.716 175 N HA 0.098 4.837 4.740 -0.002 0.000 0.245 175 N C -2.399 173.055 175.510 -0.093 0.000 1.495 175 N CA -0.697 52.224 53.050 -0.217 0.000 0.759 175 N CB 1.325 39.563 38.487 -0.416 0.000 1.261 175 N HN 0.034 nan 8.380 nan 0.000 0.515 176 P HA 0.097 nan 4.420 nan 0.000 0.241 176 P C -0.010 177.285 177.300 -0.008 0.000 1.191 176 P CA 0.743 63.828 63.100 -0.025 0.000 0.771 176 P CB 0.647 32.331 31.700 -0.027 0.000 0.929 177 D N -0.523 119.874 120.400 -0.006 0.000 2.369 177 D HA 0.136 4.775 4.640 -0.002 0.000 0.211 177 D C 0.524 176.840 176.300 0.026 0.000 1.077 177 D CA 0.037 54.040 54.000 0.006 0.000 0.842 177 D CB 0.229 41.029 40.800 0.002 0.000 0.947 177 D HN 0.185 nan 8.370 nan 0.000 0.509 178 I N 0.876 121.473 120.570 0.045 0.000 2.396 178 I HA 0.105 4.274 4.170 -0.002 0.000 0.292 178 I C 0.051 176.214 176.117 0.076 0.000 0.999 178 I CA -0.798 60.552 61.300 0.084 0.000 1.310 178 I CB 1.723 39.812 38.000 0.150 0.000 1.404 178 I HN -0.321 nan 8.210 nan 0.000 0.496 179 V N 6.621 126.578 119.914 0.071 0.000 2.459 179 V HA 0.514 4.633 4.120 -0.002 0.000 0.295 179 V C -0.067 176.082 176.094 0.090 0.000 1.029 179 V CA -0.598 61.739 62.300 0.061 0.000 0.874 179 V CB 1.400 33.239 31.823 0.026 0.000 0.985 179 V HN 0.408 nan 8.190 nan 0.000 0.438 180 I N 5.079 125.706 120.570 0.095 0.000 2.439 180 I HA 0.388 4.556 4.170 -0.002 0.000 0.283 180 I C -1.311 174.913 176.117 0.179 0.000 1.023 180 I CA -0.558 60.806 61.300 0.106 0.000 1.100 180 I CB 1.507 39.521 38.000 0.022 0.000 1.238 180 I HN 0.633 nan 8.210 nan 0.000 0.445 181 Y N 6.075 126.444 120.300 0.116 0.000 2.377 181 Y HA 0.385 4.935 4.550 -0.001 0.000 0.339 181 Y C -0.382 175.666 175.900 0.248 0.000 1.011 181 Y CA -0.586 57.609 58.100 0.159 0.000 1.093 181 Y CB 1.627 40.181 38.460 0.156 0.000 1.201 181 Y HN 0.537 nan 8.280 nan 0.000 0.455 182 Q N 5.758 125.252 119.800 -0.511 0.000 2.325 182 Q HA 0.246 4.585 4.340 -0.002 0.000 0.262 182 Q C -2.140 173.512 176.000 -0.582 0.000 0.968 182 Q CA -0.852 54.731 55.803 -0.366 0.000 0.877 182 Q CB 1.043 29.689 28.738 -0.153 0.000 1.253 182 Q HN 0.809 nan 8.270 nan 0.000 0.448 183 Y N 7.312 127.464 120.300 -0.247 0.000 2.376 183 Y HA 0.239 4.789 4.550 -0.001 0.000 0.326 183 Y C 0.040 176.022 175.900 0.137 0.000 0.970 183 Y CA -0.366 57.727 58.100 -0.012 0.000 1.248 183 Y CB 0.511 39.130 38.460 0.265 0.000 1.117 183 Y HN 0.867 nan 8.280 nan 0.000 0.476 184 M N 1.482 120.867 119.600 -0.357 0.000 7.319 184 M HA -0.366 4.113 4.480 -0.002 0.000 0.299 184 M C 0.300 176.664 176.300 0.106 0.000 0.480 184 M CA 2.006 57.205 55.300 -0.170 0.000 1.311 184 M CB -1.507 31.031 32.600 -0.104 0.000 0.421 184 M HN 0.669 nan 8.290 nan 0.000 0.612 185 D N 1.053 121.568 120.400 0.191 0.000 2.328 185 D HA 0.227 4.866 4.640 -0.002 0.000 0.221 185 D C -0.215 176.140 176.300 0.093 0.000 1.072 185 D CA 0.389 54.522 54.000 0.220 0.000 0.850 185 D CB -0.037 40.890 40.800 0.212 0.000 0.922 185 D HN 0.309 nan 8.370 nan 0.000 0.516 186 D N 0.473 120.942 120.400 0.116 0.000 2.181 186 D HA 0.362 5.001 4.640 -0.002 0.000 0.248 186 D C -0.508 175.733 176.300 -0.098 0.000 1.020 186 D CA -0.538 53.448 54.000 -0.023 0.000 0.891 186 D CB 2.211 43.028 40.800 0.028 0.000 1.187 186 D HN -0.120 nan 8.370 nan 0.000 0.443 187 L N 2.507 123.600 121.223 -0.218 0.000 2.349 187 L HA 0.337 4.676 4.340 -0.002 0.000 0.278 187 L C -1.533 175.215 176.870 -0.203 0.000 0.996 187 L CA -0.630 54.126 54.840 -0.141 0.000 0.825 187 L CB 0.985 42.973 42.059 -0.117 0.000 1.243 187 L HN 0.268 nan 8.230 nan 0.000 0.412 188 Y N 4.242 124.613 120.300 0.118 0.000 2.353 188 Y HA 0.518 5.067 4.550 -0.001 0.000 0.340 188 Y C -0.079 175.887 175.900 0.110 0.000 0.972 188 Y CA -0.683 57.511 58.100 0.158 0.000 1.157 188 Y CB 1.509 40.129 38.460 0.265 0.000 1.157 188 Y HN 0.216 nan 8.280 nan 0.000 0.495 189 V N 3.729 123.755 119.914 0.186 0.000 2.328 189 V HA 0.624 4.743 4.120 -0.002 0.000 0.278 189 V C 0.318 176.509 176.094 0.161 0.000 1.021 189 V CA -0.683 61.685 62.300 0.113 0.000 0.838 189 V CB 1.116 32.941 31.823 0.003 0.000 0.999 189 V HN 0.916 nan 8.190 nan 0.000 0.447 190 G N 3.092 111.976 108.800 0.139 0.000 2.478 190 G HA2 0.650 4.609 3.960 -0.002 0.000 0.317 190 G HA3 0.650 4.609 3.960 -0.002 0.000 0.317 190 G C -0.482 174.482 174.900 0.107 0.000 1.259 190 G CA -0.466 44.703 45.100 0.114 0.000 0.933 190 G HN 0.823 nan 8.290 nan 0.000 0.478 191 S N 0.792 116.574 115.700 0.137 0.000 2.680 191 S HA 0.268 4.737 4.470 -0.002 0.000 0.262 191 S C -0.695 173.949 174.600 0.072 0.000 1.138 191 S CA -0.996 57.284 58.200 0.133 0.000 1.072 191 S CB 1.501 64.842 63.200 0.234 0.000 1.097 191 S HN 0.589 nan 8.310 nan 0.000 0.468 192 D N 2.724 123.133 120.400 0.016 0.000 2.924 192 D HA 0.134 4.773 4.640 -0.002 0.000 0.239 192 D C 0.689 176.991 176.300 0.004 0.000 1.198 192 D CA -0.270 53.721 54.000 -0.015 0.000 0.958 192 D CB -0.028 40.756 40.800 -0.027 0.000 1.169 192 D HN 0.503 nan 8.370 nan 0.000 0.438 193 L N -0.589 120.656 121.223 0.036 0.000 2.511 193 L HA 0.320 4.659 4.340 -0.002 0.000 0.184 193 L C 0.578 177.467 176.870 0.030 0.000 1.382 193 L CA -0.105 54.767 54.840 0.053 0.000 3.034 193 L CB 0.343 42.470 42.059 0.113 0.000 2.913 193 L HN 0.122 nan 8.230 nan 0.000 1.071 194 E N -0.608 119.629 120.200 0.061 0.000 2.321 194 E HA 0.103 4.452 4.350 -0.002 0.000 0.278 194 E C 0.219 176.856 176.600 0.063 0.000 0.902 194 E CA -0.397 56.025 56.400 0.036 0.000 0.758 194 E CB 2.552 32.270 29.700 0.031 0.000 1.213 194 E HN 0.356 nan 8.360 nan 0.000 0.426 195 I N 3.479 124.066 120.570 0.028 0.000 2.502 195 I HA -0.148 4.021 4.170 -0.002 0.000 0.258 195 I C 1.356 177.527 176.117 0.090 0.000 1.172 195 I CA 2.374 63.702 61.300 0.046 0.000 1.430 195 I CB -0.044 37.967 38.000 0.019 0.000 1.086 195 I HN 0.616 nan 8.210 nan 0.000 0.440 196 G N -1.233 107.610 108.800 0.072 0.000 2.576 196 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.210 196 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.210 196 G C 1.488 176.434 174.900 0.077 0.000 1.143 196 G CA 0.412 45.552 45.100 0.068 0.000 0.819 196 G HN 0.483 nan 8.290 nan 0.000 0.534 197 Q N -0.517 119.332 119.800 0.081 0.000 2.432 197 Q HA -0.022 4.317 4.340 -0.002 0.000 0.205 197 Q C 1.932 177.997 176.000 0.108 0.000 0.945 197 Q CA 0.482 56.329 55.803 0.074 0.000 0.924 197 Q CB -0.080 28.691 28.738 0.056 0.000 1.016 197 Q HN 0.673 nan 8.270 nan 0.000 0.503 198 H N -0.350 118.739 119.070 0.031 0.000 2.439 198 H HA 0.134 4.689 4.556 -0.001 0.000 0.299 198 H C 1.243 176.595 175.328 0.041 0.000 1.033 198 H CA 0.563 56.634 56.048 0.038 0.000 1.348 198 H CB 0.343 30.124 29.762 0.031 0.000 1.449 198 H HN 0.087 nan 8.280 nan 0.000 0.544 199 R N 0.891 121.494 120.500 0.170 0.000 2.357 199 R HA -0.055 4.284 4.340 -0.002 0.000 0.202 199 R C 2.018 178.324 176.300 0.009 0.000 1.047 199 R CA 1.321 57.465 56.100 0.073 0.000 1.034 199 R CB 0.127 30.500 30.300 0.121 0.000 0.875 199 R HN 0.564 nan 8.270 nan 0.000 0.473 200 T N -2.857 111.702 114.554 0.009 0.000 2.980 200 T HA 0.046 4.395 4.350 -0.002 0.000 0.239 200 T C 1.620 176.332 174.700 0.019 0.000 1.011 200 T CA 0.122 62.232 62.100 0.018 0.000 1.171 200 T CB -0.015 68.871 68.868 0.030 0.000 0.873 200 T HN -0.010 nan 8.240 nan 0.000 0.431 201 K N 0.574 120.985 120.400 0.018 0.000 2.362 201 K HA 0.004 4.323 4.320 -0.002 0.000 0.202 201 K C 1.931 178.591 176.600 0.099 0.000 1.045 201 K CA 0.687 57.033 56.287 0.098 0.000 0.936 201 K CB -0.252 32.309 32.500 0.102 0.000 0.747 201 K HN 0.344 nan 8.250 nan 0.000 0.467 202 I N 0.603 121.131 120.570 -0.069 0.000 2.333 202 I HA -0.165 4.004 4.170 -0.002 0.000 0.246 202 I C 2.251 178.342 176.117 -0.042 0.000 1.106 202 I CA 1.324 62.556 61.300 -0.114 0.000 1.411 202 I CB -0.636 37.250 38.000 -0.190 0.000 1.082 202 I HN 0.151 nan 8.210 nan 0.000 0.420 203 E N 1.149 121.347 120.200 -0.004 0.000 2.152 203 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 203 E C 2.042 178.680 176.600 0.063 0.000 0.983 203 E CA 1.077 57.489 56.400 0.020 0.000 0.818 203 E CB -0.063 29.651 29.700 0.023 0.000 0.758 203 E HN 0.369 nan 8.360 nan 0.000 0.467 204 E N -0.895 119.371 120.200 0.110 0.000 2.347 204 E HA -0.102 4.247 4.350 -0.002 0.000 0.196 204 E C 1.496 178.284 176.600 0.313 0.000 1.008 204 E CA 0.449 56.967 56.400 0.198 0.000 0.852 204 E CB 0.115 29.938 29.700 0.204 0.000 0.783 204 E HN 0.251 nan 8.360 nan 0.000 0.505 205 L N -0.027 121.292 121.223 0.159 0.000 2.316 205 L HA 0.125 4.464 4.340 -0.002 0.000 0.207 205 L C 2.104 178.937 176.870 -0.061 0.000 1.070 205 L CA 1.109 55.860 54.840 -0.149 0.000 0.820 205 L CB -0.124 41.488 42.059 -0.746 0.000 0.992 205 L HN -0.145 nan 8.230 nan 0.000 0.466 206 R N -0.915 119.564 120.500 -0.034 0.000 2.120 206 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 206 R C 2.037 178.361 176.300 0.040 0.000 1.123 206 R CA 1.301 57.390 56.100 -0.019 0.000 0.975 206 R CB 0.052 30.337 30.300 -0.025 0.000 0.866 206 R HN 0.446 nan 8.270 nan 0.000 0.446 207 Q N -0.601 119.246 119.800 0.078 0.000 2.123 207 Q HA -0.181 4.158 4.340 -0.002 0.000 0.199 207 Q C 1.943 178.037 176.000 0.157 0.000 0.966 207 Q CA 1.117 56.978 55.803 0.096 0.000 0.845 207 Q CB -0.529 28.265 28.738 0.093 0.000 0.907 207 Q HN 0.533 nan 8.270 nan 0.000 0.439 208 H N 1.197 120.336 119.070 0.115 0.000 2.319 208 H HA -0.087 4.468 4.556 -0.002 0.000 0.297 208 H C 1.990 177.450 175.328 0.220 0.000 1.097 208 H CA 1.440 57.598 56.048 0.184 0.000 1.285 208 H CB 0.019 29.844 29.762 0.104 0.000 1.368 208 H HN 0.173 nan 8.280 nan 0.000 0.495 209 L N 0.211 121.596 121.223 0.271 0.000 2.156 209 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 209 L C 2.803 179.774 176.870 0.167 0.000 1.095 209 L CA 0.349 55.310 54.840 0.202 0.000 0.770 209 L CB -0.431 41.661 42.059 0.056 0.000 0.914 209 L HN 0.202 nan 8.230 nan 0.000 0.439 210 L N 0.620 121.912 121.223 0.114 0.000 2.012 210 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 210 L C 2.521 179.427 176.870 0.061 0.000 1.073 210 L CA 1.835 56.713 54.840 0.063 0.000 0.748 210 L CB -0.531 41.551 42.059 0.038 0.000 0.891 210 L HN 0.104 nan 8.230 nan 0.000 0.431 211 R N -1.783 118.765 120.500 0.080 0.000 2.339 211 R HA -0.104 4.235 4.340 -0.002 0.000 0.199 211 R C 1.102 177.302 176.300 -0.166 0.000 1.018 211 R CA 0.578 56.642 56.100 -0.059 0.000 1.036 211 R CB -0.210 30.019 30.300 -0.118 0.000 0.899 211 R HN 0.518 nan 8.270 nan 0.000 0.473 212 W N -0.533 120.749 121.300 -0.031 0.000 2.862 212 W HA 0.217 4.876 4.660 -0.002 0.000 0.376 212 W C 0.742 177.269 176.519 0.013 0.000 1.028 212 W CA 0.629 57.973 57.345 -0.002 0.000 1.757 212 W CB 1.375 30.852 29.460 0.029 0.000 1.128 212 W HN 0.342 nan 8.180 nan 0.000 0.566 213 G N 0.849 109.727 108.800 0.129 0.000 2.604 213 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.205 213 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.205 213 G C -0.046 174.867 174.900 0.022 0.000 1.186 213 G CA -0.397 44.742 45.100 0.066 0.000 0.753 213 G HN -0.058 nan 8.290 nan 0.000 0.526 214 L N 4.012 125.260 121.223 0.042 0.000 2.827 214 L HA 0.276 4.615 4.340 -0.002 0.000 0.293 214 L C 1.187 178.020 176.870 -0.061 0.000 1.156 214 L CA 0.857 55.670 54.840 -0.046 0.000 1.145 214 L CB -1.049 40.998 42.059 -0.020 0.000 1.474 214 L HN 0.313 nan 8.230 nan 0.000 0.442 215 T N 1.810 116.302 114.554 -0.102 0.000 2.940 215 T HA 0.268 4.617 4.350 -0.002 0.000 0.309 215 T C 0.622 175.266 174.700 -0.094 0.000 1.056 215 T CA 0.068 62.115 62.100 -0.088 0.000 1.137 215 T CB 0.222 69.028 68.868 -0.105 0.000 0.976 215 T HN 0.594 nan 8.240 nan 0.000 0.547 216 T N 4.462 118.976 114.554 -0.067 0.000 3.262 216 T HA 0.287 4.636 4.350 -0.002 0.000 0.336 216 T C -2.478 172.193 174.700 -0.050 0.000 0.911 216 T CA -1.001 61.059 62.100 -0.067 0.000 1.154 216 T CB 1.002 69.832 68.868 -0.063 0.000 1.007 216 T HN 0.421 nan 8.240 nan 0.000 0.488 217 P HA 0.324 nan 4.420 nan 0.000 0.270 217 P C -0.381 176.898 177.300 -0.036 0.000 1.227 217 P CA -0.043 63.033 63.100 -0.039 0.000 0.788 217 P CB 0.996 32.671 31.700 -0.041 0.000 0.926 232 Y N 2.399 122.702 120.300 0.004 0.000 2.352 232 Y HA 0.700 5.249 4.550 -0.001 0.000 0.339 232 Y C -0.651 175.256 175.900 0.011 0.000 0.992 232 Y CA -1.371 56.739 58.100 0.017 0.000 1.100 232 Y CB 1.965 40.445 38.460 0.032 0.000 1.192 232 Y HN 0.155 nan 8.280 nan 0.000 0.458 233 E N 7.170 127.150 120.200 -0.366 0.000 2.373 233 E HA 0.217 4.566 4.350 -0.002 0.000 0.233 233 E C -1.547 174.617 176.600 -0.726 0.000 1.035 233 E CA -0.474 55.684 56.400 -0.403 0.000 0.930 233 E CB 0.115 29.705 29.700 -0.183 0.000 1.278 233 E HN 0.519 nan 8.360 nan 0.000 0.452 234 L N -0.061 120.753 121.223 -0.681 0.000 2.305 234 L HA 0.458 4.797 4.340 -0.002 0.000 0.284 234 L C -0.156 176.324 176.870 -0.650 0.000 1.013 234 L CA -0.557 53.944 54.840 -0.564 0.000 0.819 234 L CB 1.005 42.942 42.059 -0.203 0.000 1.227 234 L HN 0.103 nan 8.230 nan 0.000 0.417 235 H N 4.057 122.913 119.070 -0.357 0.000 2.673 235 H HA 0.297 4.852 4.556 -0.001 0.000 0.293 235 H C -2.053 172.850 175.328 -0.709 0.000 1.065 235 H CA -1.600 54.192 56.048 -0.427 0.000 1.236 235 H CB 1.445 31.040 29.762 -0.279 0.000 1.389 235 H HN 0.557 nan 8.280 nan 0.000 0.481 236 P HA -0.106 nan 4.420 nan 0.000 0.239 236 P C 0.665 177.664 177.300 -0.502 0.000 1.184 236 P CA 0.520 62.847 63.100 -1.289 0.000 0.760 236 P CB 0.520 31.603 31.700 -1.028 0.000 0.884 237 D N 1.418 121.644 120.400 -0.290 0.000 2.097 237 D HA -0.145 4.494 4.640 -0.002 0.000 0.195 237 D C 1.641 177.915 176.300 -0.044 0.000 0.989 237 D CA 1.311 55.238 54.000 -0.122 0.000 0.827 237 D CB -0.283 40.458 40.800 -0.098 0.000 0.966 237 D HN 0.314 nan 8.370 nan 0.000 0.456 238 K N -0.110 120.259 120.400 -0.052 0.000 2.442 238 K HA -0.103 4.215 4.320 -0.002 0.000 0.198 238 K C 0.327 177.077 176.600 0.250 0.000 1.044 238 K CA 0.212 56.541 56.287 0.071 0.000 0.948 238 K CB -0.039 32.506 32.500 0.075 0.000 0.762 238 K HN 0.165 nan 8.250 nan 0.000 0.472 239 W N 3.647 124.965 121.300 0.030 0.000 2.160 239 W HA 0.045 4.703 4.660 -0.002 0.000 0.464 239 W C 0.529 177.062 176.519 0.022 0.000 0.914 239 W CA -0.493 56.873 57.345 0.035 0.000 1.742 239 W CB -1.406 28.061 29.460 0.013 0.000 1.780 239 W HN 0.011 nan 8.180 nan 0.000 0.307 240 T N -1.477 113.210 114.554 0.221 0.000 2.923 240 T HA 0.718 5.067 4.350 -0.002 0.000 0.281 240 T C 0.285 175.035 174.700 0.083 0.000 0.995 240 T CA -0.850 61.326 62.100 0.126 0.000 0.985 240 T CB 1.570 70.492 68.868 0.091 0.000 1.114 240 T HN 0.028 nan 8.240 nan 0.000 0.548 241 V N -0.981 118.967 119.914 0.057 0.000 2.973 241 V HA 0.637 4.756 4.120 -0.002 0.000 0.314 241 V C -0.116 175.987 176.094 0.016 0.000 1.066 241 V CA -1.228 61.088 62.300 0.025 0.000 1.021 241 V CB 1.079 32.928 31.823 0.044 0.000 1.076 241 V HN 0.971 nan 8.190 nan 0.000 0.462 242 Q N 3.362 123.158 119.800 -0.006 0.000 2.569 242 Q HA 0.434 4.773 4.340 -0.002 0.000 0.226 242 Q C -2.389 173.691 176.000 0.134 0.000 1.136 242 Q CA -1.638 54.180 55.803 0.026 0.000 0.947 242 Q CB 0.678 29.393 28.738 -0.039 0.000 1.218 242 Q HN 0.760 nan 8.270 nan 0.000 0.547 243 P HA 0.033 nan 4.420 nan 0.000 0.268 243 P C -0.289 177.126 177.300 0.192 0.000 1.205 243 P CA 0.072 63.272 63.100 0.166 0.000 0.771 243 P CB 0.915 32.681 31.700 0.110 0.000 0.858 244 I N 2.286 122.989 120.570 0.222 0.000 2.648 244 I HA 0.079 4.247 4.170 -0.002 0.000 0.284 244 I C 0.715 176.898 176.117 0.111 0.000 1.153 244 I CA -0.136 61.282 61.300 0.197 0.000 1.426 244 I CB 0.627 38.721 38.000 0.156 0.000 1.381 244 I HN 0.163 nan 8.210 nan 0.000 0.571 245 V N 5.151 125.145 119.914 0.133 0.000 2.789 245 V HA 0.574 4.693 4.120 -0.002 0.000 0.311 245 V C -0.414 175.741 176.094 0.103 0.000 1.073 245 V CA -0.969 61.393 62.300 0.103 0.000 0.921 245 V CB 1.712 33.607 31.823 0.120 0.000 1.009 245 V HN 0.513 nan 8.190 nan 0.000 0.426 246 L N 3.185 124.457 121.223 0.082 0.000 2.416 246 L HA 0.634 4.973 4.340 -0.002 0.000 0.262 246 L C -2.042 174.900 176.870 0.120 0.000 1.093 246 L CA -1.675 53.223 54.840 0.097 0.000 0.801 246 L CB 1.286 43.396 42.059 0.084 0.000 1.191 246 L HN 0.480 nan 8.230 nan 0.000 0.459 247 P HA 0.191 nan 4.420 nan 0.000 0.274 247 P C -1.453 175.963 177.300 0.193 0.000 1.256 247 P CA -0.326 62.843 63.100 0.116 0.000 0.795 247 P CB 0.529 32.281 31.700 0.085 0.000 1.038 248 E N 0.410 120.639 120.200 0.048 0.000 2.313 248 E HA 0.484 4.833 4.350 -0.002 0.000 0.280 248 E C -1.158 175.345 176.600 -0.163 0.000 0.898 248 E CA -0.728 55.718 56.400 0.076 0.000 0.803 248 E CB 1.308 31.080 29.700 0.120 0.000 1.286 248 E HN 0.158 nan 8.360 nan 0.000 0.401 249 K N 1.859 122.007 120.400 -0.420 0.000 2.548 249 K HA 0.294 4.613 4.320 -0.002 0.000 0.282 249 K C 0.069 176.441 176.600 -0.381 0.000 1.006 249 K CA -0.493 55.542 56.287 -0.420 0.000 0.892 249 K CB 1.645 33.854 32.500 -0.485 0.000 1.499 249 K HN 0.377 nan 8.250 nan 0.000 0.433 250 D N 0.133 120.404 120.400 -0.215 0.000 2.117 250 D HA -0.058 4.581 4.640 -0.002 0.000 0.198 250 D C -0.050 176.206 176.300 -0.072 0.000 0.982 250 D CA 1.211 55.165 54.000 -0.076 0.000 0.828 250 D CB 0.310 41.078 40.800 -0.052 0.000 0.967 250 D HN 0.112 nan 8.370 nan 0.000 0.464 251 S N 0.230 115.803 115.700 -0.211 0.000 2.530 251 S HA 0.307 4.776 4.470 -0.002 0.000 0.322 251 S C -1.025 173.430 174.600 -0.241 0.000 1.085 251 S CA -0.795 57.337 58.200 -0.113 0.000 1.096 251 S CB 0.928 64.087 63.200 -0.068 0.000 0.988 251 S HN 0.099 nan 8.310 nan 0.000 0.466 252 W N 2.283 123.577 121.300 -0.010 0.000 2.496 252 W HA 0.492 5.151 4.660 -0.002 0.000 0.327 252 W C 1.020 177.533 176.519 -0.011 0.000 1.086 252 W CA -0.706 56.632 57.345 -0.011 0.000 1.222 252 W CB 0.609 30.062 29.460 -0.011 0.000 1.304 252 W HN 0.580 nan 8.180 nan 0.000 0.547 253 T N -2.039 112.627 114.554 0.188 0.000 2.849 253 T HA 0.271 4.620 4.350 -0.002 0.000 0.276 253 T C 0.747 175.522 174.700 0.125 0.000 0.971 253 T CA -0.730 61.439 62.100 0.114 0.000 0.949 253 T CB 1.064 69.965 68.868 0.055 0.000 1.093 253 T HN 0.223 nan 8.240 nan 0.000 0.545 254 V N 1.326 121.285 119.914 0.074 0.000 2.515 254 V HA -0.126 3.993 4.120 -0.002 0.000 0.250 254 V C 2.813 178.941 176.094 0.056 0.000 1.058 254 V CA 2.009 64.342 62.300 0.055 0.000 1.064 254 V CB -1.158 30.684 31.823 0.032 0.000 0.675 254 V HN 0.957 nan 8.190 nan 0.000 0.461 255 N N -0.057 118.676 118.700 0.054 0.000 2.084 255 N HA -0.209 4.530 4.740 -0.002 0.000 0.190 255 N C 1.565 177.120 175.510 0.074 0.000 1.030 255 N CA 1.559 54.636 53.050 0.046 0.000 0.849 255 N CB -0.046 38.458 38.487 0.029 0.000 1.012 255 N HN 0.430 nan 8.380 nan 0.000 0.423 256 D N 0.986 121.456 120.400 0.116 0.000 2.158 256 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 256 D C 1.996 178.447 176.300 0.251 0.000 0.995 256 D CA 0.773 54.891 54.000 0.198 0.000 0.846 256 D CB -0.102 40.856 40.800 0.262 0.000 0.941 256 D HN 0.451 nan 8.370 nan 0.000 0.456 257 I N 0.508 121.187 120.570 0.182 0.000 2.353 257 I HA -0.219 3.950 4.170 -0.002 0.000 0.248 257 I C 2.387 178.522 176.117 0.031 0.000 1.119 257 I CA 0.809 62.148 61.300 0.065 0.000 1.417 257 I CB -0.198 37.804 38.000 0.002 0.000 1.078 257 I HN -0.030 nan 8.210 nan 0.000 0.421 258 Q N 0.547 120.370 119.800 0.038 0.000 2.119 258 Q HA -0.170 4.169 4.340 -0.002 0.000 0.201 258 Q C 2.211 178.224 176.000 0.022 0.000 0.972 258 Q CA 1.148 56.963 55.803 0.021 0.000 0.847 258 Q CB 0.141 28.889 28.738 0.017 0.000 0.903 258 Q HN 0.275 nan 8.270 nan 0.000 0.433 259 K N 0.683 121.105 120.400 0.036 0.000 1.973 259 K HA -0.147 4.172 4.320 -0.002 0.000 0.212 259 K C 2.028 178.649 176.600 0.036 0.000 1.047 259 K CA 0.707 57.011 56.287 0.028 0.000 0.937 259 K CB -0.994 31.524 32.500 0.031 0.000 0.721 259 K HN 0.124 nan 8.250 nan 0.000 0.440 260 L N 1.531 122.794 121.223 0.066 0.000 2.030 260 L HA -0.230 4.109 4.340 -0.002 0.000 0.222 260 L C 2.244 179.123 176.870 0.015 0.000 1.082 260 L CA 1.620 56.491 54.840 0.052 0.000 0.785 260 L CB -0.857 41.226 42.059 0.040 0.000 0.895 260 L HN -0.034 nan 8.230 nan 0.000 0.439 261 V N -0.199 119.714 119.914 -0.001 0.000 2.332 261 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 261 V C 2.561 178.664 176.094 0.016 0.000 1.055 261 V CA 1.878 64.174 62.300 -0.007 0.000 1.038 261 V CB -1.528 30.287 31.823 -0.014 0.000 0.651 261 V HN 0.665 nan 8.190 nan 0.000 0.450 262 G N -0.900 107.913 108.800 0.022 0.000 2.421 262 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 262 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 262 G C 1.632 176.576 174.900 0.073 0.000 1.143 262 G CA 0.857 45.978 45.100 0.036 0.000 0.784 262 G HN 0.495 nan 8.290 nan 0.000 0.541 263 K N 0.013 120.450 120.400 0.062 0.000 2.007 263 K HA 0.117 4.435 4.320 -0.002 0.000 0.206 263 K C 2.473 179.194 176.600 0.201 0.000 1.047 263 K CA 0.607 56.963 56.287 0.116 0.000 0.937 263 K CB -0.265 32.270 32.500 0.057 0.000 0.718 263 K HN 0.274 nan 8.250 nan 0.000 0.438 264 L N 0.963 122.240 121.223 0.091 0.000 2.042 264 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 264 L C 2.368 179.259 176.870 0.034 0.000 1.076 264 L CA 1.676 56.538 54.840 0.038 0.000 0.749 264 L CB -0.770 41.283 42.059 -0.010 0.000 0.893 264 L HN 0.383 nan 8.230 nan 0.000 0.432 265 N N -0.295 118.437 118.700 0.053 0.000 2.188 265 N HA -0.257 4.482 4.740 -0.002 0.000 0.184 265 N C 1.760 177.305 175.510 0.058 0.000 1.018 265 N CA 1.241 54.310 53.050 0.033 0.000 0.858 265 N CB -0.274 38.233 38.487 0.032 0.000 0.989 265 N HN 0.387 nan 8.380 nan 0.000 0.426 266 W N 1.193 122.456 121.300 -0.062 0.000 2.354 266 W HA 0.001 4.660 4.660 -0.002 0.000 0.315 266 W C 2.160 178.643 176.519 -0.060 0.000 1.206 266 W CA 2.088 59.397 57.345 -0.060 0.000 1.290 266 W CB -0.808 28.614 29.460 -0.063 0.000 1.152 266 W HN 0.103 nan 8.180 nan 0.000 0.489 267 A N 0.511 123.199 122.820 -0.220 0.000 2.076 267 A HA -0.245 4.074 4.320 -0.002 0.000 0.220 267 A C 2.131 179.533 177.584 -0.303 0.000 1.160 267 A CA 2.513 54.238 52.037 -0.519 0.000 0.653 267 A CB -1.525 17.369 19.000 -0.177 0.000 0.801 267 A HN 0.505 nan 8.150 nan 0.000 0.455 268 S N -0.530 115.046 115.700 -0.206 0.000 2.399 268 S HA -0.268 4.201 4.470 -0.002 0.000 0.231 268 S C 1.877 176.347 174.600 -0.216 0.000 1.022 268 S CA 1.451 59.562 58.200 -0.148 0.000 0.983 268 S CB -0.529 62.605 63.200 -0.109 0.000 0.803 268 S HN 0.669 nan 8.310 nan 0.000 0.480 269 Q N 0.324 119.907 119.800 -0.361 0.000 2.197 269 Q HA -0.021 4.318 4.340 -0.002 0.000 0.207 269 Q C 2.001 177.775 176.000 -0.377 0.000 0.984 269 Q CA 1.957 57.460 55.803 -0.500 0.000 0.869 269 Q CB -0.300 27.904 28.738 -0.891 0.000 0.906 269 Q HN 0.689 nan 8.270 nan 0.000 0.426 270 I N -1.608 118.776 120.570 -0.309 0.000 2.512 270 I HA -0.090 4.079 4.170 -0.002 0.000 0.247 270 I C -0.088 175.864 176.117 -0.276 0.000 1.094 270 I CA 0.271 61.412 61.300 -0.264 0.000 1.427 270 I CB 0.396 38.215 38.000 -0.302 0.000 1.149 270 I HN 0.044 nan 8.210 nan 0.000 0.438 271 Y N 2.248 122.433 120.300 -0.192 0.000 2.841 271 Y HA 0.309 4.858 4.550 -0.002 0.000 0.329 271 Y C -1.700 174.125 175.900 -0.126 0.000 1.062 271 Y CA -3.496 54.525 58.100 -0.131 0.000 1.281 271 Y CB -0.592 37.802 38.460 -0.109 0.000 1.147 271 Y HN 0.034 nan 8.280 nan 0.000 0.521 272 P HA -0.133 nan 4.420 nan 0.000 0.221 272 P C 1.081 178.375 177.300 -0.009 0.000 1.145 272 P CA 1.072 64.154 63.100 -0.030 0.000 0.795 272 P CB 0.304 31.977 31.700 -0.046 0.000 0.775 273 G N 0.839 109.652 108.800 0.022 0.000 3.197 273 G HA2 0.329 4.288 3.960 -0.002 0.000 0.257 273 G HA3 0.329 4.288 3.960 -0.002 0.000 0.257 273 G C -0.076 174.821 174.900 -0.005 0.000 0.835 273 G CA -0.119 44.989 45.100 0.012 0.000 2.001 273 G HN 0.370 nan 8.290 nan 0.000 0.625 274 I N -0.361 120.195 120.570 -0.023 0.000 2.651 274 I HA 0.448 4.617 4.170 -0.002 0.000 0.287 274 I C -1.563 174.527 176.117 -0.045 0.000 1.244 274 I CA -1.018 60.257 61.300 -0.042 0.000 1.061 274 I CB 1.790 39.753 38.000 -0.062 0.000 1.286 274 I HN 0.012 nan 8.210 nan 0.000 0.434 275 K N 4.548 124.921 120.400 -0.044 0.000 2.139 275 K HA 0.635 4.954 4.320 -0.002 0.000 0.243 275 K C -0.317 176.254 176.600 -0.049 0.000 0.983 275 K CA -0.397 55.864 56.287 -0.043 0.000 0.890 275 K CB 1.997 34.474 32.500 -0.038 0.000 1.090 275 K HN 0.415 nan 8.250 nan 0.000 0.445 276 V N 2.537 122.423 119.914 -0.046 0.000 3.556 276 V HA 0.178 4.297 4.120 -0.002 0.000 0.287 276 V C 1.943 178.006 176.094 -0.052 0.000 1.422 276 V CA 0.002 62.272 62.300 -0.050 0.000 1.038 276 V CB -0.106 31.693 31.823 -0.041 0.000 0.850 276 V HN 0.749 nan 8.190 nan 0.000 0.437 277 R N 0.727 121.200 120.500 -0.045 0.000 2.133 277 R HA -0.257 4.082 4.340 -0.002 0.000 0.245 277 R C 2.383 178.654 176.300 -0.047 0.000 1.137 277 R CA 2.198 58.273 56.100 -0.041 0.000 0.947 277 R CB -0.064 30.215 30.300 -0.035 0.000 0.865 277 R HN 0.409 nan 8.270 nan 0.000 0.437 278 Q N 0.296 120.064 119.800 -0.054 0.000 2.135 278 Q HA -0.171 4.168 4.340 -0.002 0.000 0.204 278 Q C 2.256 178.211 176.000 -0.076 0.000 0.981 278 Q CA 1.460 57.226 55.803 -0.062 0.000 0.856 278 Q CB -0.312 28.385 28.738 -0.067 0.000 0.902 278 Q HN 0.428 nan 8.270 nan 0.000 0.425 279 L N -0.617 120.552 121.223 -0.089 0.000 2.005 279 L HA -0.189 4.150 4.340 -0.002 0.000 0.207 279 L C 2.673 179.494 176.870 -0.081 0.000 1.072 279 L CA 1.035 55.809 54.840 -0.110 0.000 0.744 279 L CB -0.718 41.264 42.059 -0.128 0.000 0.895 279 L HN 0.182 nan 8.230 nan 0.000 0.433 280 C N 0.068 119.332 119.300 -0.061 0.000 2.398 280 C HA -0.217 4.242 4.460 -0.002 0.000 0.279 280 C C 2.732 177.699 174.990 -0.039 0.000 1.250 280 C CA 0.863 59.855 59.018 -0.043 0.000 1.786 280 C CB -1.048 26.671 27.740 -0.034 0.000 2.018 280 C HN 0.427 nan 8.230 nan 0.000 0.494 281 K N 0.655 121.030 120.400 -0.042 0.000 2.147 281 K HA -0.073 4.246 4.320 -0.002 0.000 0.205 281 K C 1.476 178.055 176.600 -0.035 0.000 1.049 281 K CA 1.112 57.377 56.287 -0.036 0.000 0.936 281 K CB -0.217 32.261 32.500 -0.037 0.000 0.722 281 K HN 0.558 nan 8.250 nan 0.000 0.446 282 L N 0.494 121.689 121.223 -0.046 0.000 2.610 282 L HA -0.024 4.315 4.340 -0.002 0.000 0.232 282 L C 1.502 178.355 176.870 -0.028 0.000 1.149 282 L CA 0.461 55.276 54.840 -0.041 0.000 0.872 282 L CB -0.144 41.877 42.059 -0.063 0.000 0.992 282 L HN 0.090 nan 8.230 nan 0.000 0.447 283 L N -1.303 119.905 121.223 -0.026 0.000 2.638 283 L HA 0.197 4.536 4.340 -0.002 0.000 0.232 283 L C 0.868 177.732 176.870 -0.011 0.000 1.099 283 L CA -0.309 54.522 54.840 -0.015 0.000 0.883 283 L CB 0.078 42.128 42.059 -0.016 0.000 1.136 283 L HN 0.062 nan 8.230 nan 0.000 0.492 284 R N 1.457 121.949 120.500 -0.014 0.000 2.538 284 R HA 0.262 4.601 4.340 -0.002 0.000 0.273 284 R C 0.595 176.890 176.300 -0.008 0.000 0.967 284 R CA 1.138 57.231 56.100 -0.012 0.000 1.101 284 R CB -0.231 30.061 30.300 -0.013 0.000 0.908 284 R HN 0.280 nan 8.270 nan 0.000 0.411 285 G N 1.435 110.232 108.800 -0.006 0.000 2.690 285 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.686 285 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.686 285 G C -0.329 174.570 174.900 -0.002 0.000 1.277 285 G CA -0.648 44.449 45.100 -0.004 0.000 0.799 285 G HN 0.504 nan 8.290 nan 0.000 0.613 286 T N 2.930 117.484 114.554 -0.001 0.000 4.309 286 T HA 0.272 4.621 4.350 -0.002 0.000 0.242 286 T C 1.106 175.807 174.700 0.002 0.000 1.142 286 T CA 0.374 62.474 62.100 0.000 0.000 1.042 286 T CB -0.293 68.575 68.868 0.000 0.000 1.366 286 T HN 0.574 nan 8.240 nan 0.000 0.942 287 K N 1.204 121.606 120.400 0.003 0.000 2.132 287 K HA 0.603 4.922 4.320 -0.002 0.000 0.240 287 K C 0.610 177.214 176.600 0.006 0.000 1.036 287 K CA -0.636 55.654 56.287 0.005 0.000 0.888 287 K CB 0.559 33.064 32.500 0.007 0.000 1.071 287 K HN 0.376 nan 8.250 nan 0.000 0.502 288 A N 1.095 123.920 122.820 0.008 0.000 2.322 288 A HA 0.195 4.514 4.320 -0.002 0.000 0.269 288 A C 1.334 178.924 177.584 0.011 0.000 1.094 288 A CA -0.480 51.562 52.037 0.008 0.000 0.807 288 A CB 0.165 19.169 19.000 0.007 0.000 1.047 288 A HN 0.739 nan 8.150 nan 0.000 0.487 289 L N 0.880 122.109 121.223 0.010 0.000 2.017 289 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 289 L C 2.718 179.598 176.870 0.016 0.000 1.073 289 L CA 2.245 57.092 54.840 0.013 0.000 0.745 289 L CB -0.675 41.389 42.059 0.008 0.000 0.894 289 L HN 1.000 nan 8.230 nan 0.000 0.432 290 T N -3.429 111.132 114.554 0.011 0.000 3.148 290 T HA -0.058 4.291 4.350 -0.002 0.000 0.253 290 T C 0.709 175.418 174.700 0.015 0.000 1.134 290 T CA -0.248 61.858 62.100 0.011 0.000 1.051 290 T CB -0.199 68.672 68.868 0.004 0.000 0.959 290 T HN 0.292 nan 8.240 nan 0.000 0.525 291 E N 1.222 121.433 120.200 0.018 0.000 2.392 291 E HA 0.244 4.593 4.350 -0.002 0.000 0.264 291 E C -0.836 175.785 176.600 0.034 0.000 1.024 291 E CA -0.503 55.910 56.400 0.021 0.000 0.903 291 E CB 0.763 30.474 29.700 0.019 0.000 0.963 291 E HN 0.118 nan 8.360 nan 0.000 0.432 292 V N 5.768 125.703 119.914 0.035 0.000 2.461 292 V HA 0.207 4.326 4.120 -0.002 0.000 0.275 292 V C -0.042 176.088 176.094 0.060 0.000 1.047 292 V CA -0.322 62.010 62.300 0.052 0.000 0.955 292 V CB 0.864 32.711 31.823 0.041 0.000 0.988 292 V HN 0.555 nan 8.190 nan 0.000 0.471 293 I N 8.050 128.673 120.570 0.088 0.000 2.474 293 I HA 0.529 4.698 4.170 -0.002 0.000 0.294 293 I C -2.121 174.050 176.117 0.091 0.000 1.005 293 I CA -2.255 59.086 61.300 0.068 0.000 1.113 293 I CB 2.307 40.335 38.000 0.046 0.000 1.289 293 I HN 0.477 nan 8.210 nan 0.000 0.436 294 P HA 0.318 nan 4.420 nan 0.000 0.290 294 P C -0.933 176.371 177.300 0.005 0.000 1.276 294 P CA -0.528 62.604 63.100 0.054 0.000 0.808 294 P CB 1.053 32.775 31.700 0.036 0.000 0.966 295 L N 2.345 123.561 121.223 -0.012 0.000 2.410 295 L HA 0.115 4.454 4.340 -0.002 0.000 0.273 295 L C 1.109 177.945 176.870 -0.056 0.000 1.144 295 L CA -0.016 54.771 54.840 -0.088 0.000 0.863 295 L CB -0.025 41.942 42.059 -0.152 0.000 1.140 295 L HN 0.378 nan 8.230 nan 0.000 0.463 296 T N 3.916 118.431 114.554 -0.065 0.000 2.708 296 T HA -0.042 4.307 4.350 -0.002 0.000 0.271 296 T C 1.420 176.090 174.700 -0.051 0.000 0.985 296 T CA -0.199 61.871 62.100 -0.049 0.000 1.229 296 T CB 0.008 68.845 68.868 -0.052 0.000 0.934 296 T HN 0.661 nan 8.240 nan 0.000 0.522 297 E N 3.385 123.565 120.200 -0.033 0.000 2.394 297 E HA -0.238 4.111 4.350 -0.002 0.000 0.202 297 E C 0.522 177.102 176.600 -0.033 0.000 1.029 297 E CA 1.345 57.728 56.400 -0.028 0.000 0.855 297 E CB -0.073 29.619 29.700 -0.014 0.000 0.770 297 E HN 0.751 nan 8.360 nan 0.000 0.527 298 E N -0.077 120.101 120.200 -0.037 0.000 2.370 298 E HA 0.369 4.718 4.350 -0.002 0.000 0.194 298 E C 0.622 177.191 176.600 -0.051 0.000 1.057 298 E CA 0.410 56.787 56.400 -0.038 0.000 1.011 298 E CB 0.838 30.519 29.700 -0.031 0.000 1.132 298 E HN 0.420 nan 8.360 nan 0.000 0.450 299 A N -0.036 122.744 122.820 -0.067 0.000 2.599 299 A HA 0.013 4.332 4.320 -0.002 0.000 0.162 299 A C 1.476 178.988 177.584 -0.121 0.000 1.654 299 A CA -0.206 51.775 52.037 -0.093 0.000 1.214 299 A CB 0.024 18.962 19.000 -0.105 0.000 1.505 299 A HN 0.179 nan 8.150 nan 0.000 0.481 300 E N 0.063 120.202 120.200 -0.102 0.000 2.358 300 E HA 0.042 4.391 4.350 -0.002 0.000 0.195 300 E C 1.505 178.068 176.600 -0.062 0.000 1.010 300 E CA 0.759 57.101 56.400 -0.096 0.000 0.856 300 E CB 0.023 29.690 29.700 -0.056 0.000 0.795 300 E HN 0.630 nan 8.360 nan 0.000 0.504 301 L N 0.533 121.724 121.223 -0.054 0.000 2.202 301 L HA -0.010 4.329 4.340 -0.002 0.000 0.205 301 L C 2.544 179.386 176.870 -0.047 0.000 1.083 301 L CA 0.653 55.470 54.840 -0.039 0.000 0.790 301 L CB -0.103 41.938 42.059 -0.031 0.000 0.942 301 L HN 0.167 nan 8.230 nan 0.000 0.452 302 E N 0.325 120.489 120.200 -0.061 0.000 2.118 302 E HA -0.270 4.079 4.350 -0.002 0.000 0.195 302 E C 2.236 178.792 176.600 -0.073 0.000 0.992 302 E CA 1.240 57.601 56.400 -0.065 0.000 0.804 302 E CB -0.015 29.641 29.700 -0.075 0.000 0.741 302 E HN 0.507 nan 8.360 nan 0.000 0.458 303 L N 0.351 121.520 121.223 -0.091 0.000 1.955 303 L HA -0.219 4.120 4.340 -0.002 0.000 0.213 303 L C 2.603 179.443 176.870 -0.050 0.000 1.072 303 L CA 1.617 56.404 54.840 -0.089 0.000 0.755 303 L CB -0.557 41.432 42.059 -0.117 0.000 0.888 303 L HN 0.179 nan 8.230 nan 0.000 0.432 304 A N -0.736 122.064 122.820 -0.033 0.000 1.986 304 A HA -0.233 4.086 4.320 -0.002 0.000 0.220 304 A C 2.028 179.598 177.584 -0.024 0.000 1.171 304 A CA 1.650 53.677 52.037 -0.017 0.000 0.640 304 A CB -0.465 18.531 19.000 -0.007 0.000 0.811 304 A HN 0.531 nan 8.150 nan 0.000 0.451 305 E N 0.299 120.480 120.200 -0.032 0.000 2.012 305 E HA -0.220 4.129 4.350 -0.002 0.000 0.197 305 E C 1.810 178.384 176.600 -0.044 0.000 1.007 305 E CA 1.819 58.199 56.400 -0.033 0.000 0.816 305 E CB -0.567 29.111 29.700 -0.036 0.000 0.762 305 E HN 0.846 nan 8.360 nan 0.000 0.451 306 N N 0.454 119.119 118.700 -0.058 0.000 2.188 306 N HA -0.111 4.628 4.740 -0.002 0.000 0.184 306 N C 1.956 177.410 175.510 -0.093 0.000 1.018 306 N CA 0.407 53.407 53.050 -0.084 0.000 0.858 306 N CB -0.135 38.300 38.487 -0.087 0.000 0.989 306 N HN 0.027 nan 8.380 nan 0.000 0.426 307 R N 1.184 121.649 120.500 -0.059 0.000 2.200 307 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 307 R C 0.905 177.179 176.300 -0.043 0.000 1.127 307 R CA 1.199 57.275 56.100 -0.040 0.000 0.989 307 R CB 0.135 30.431 30.300 -0.006 0.000 0.869 307 R HN 0.304 nan 8.270 nan 0.000 0.459 308 E N 0.072 120.247 120.200 -0.042 0.000 2.201 308 E HA -0.016 4.333 4.350 -0.002 0.000 0.193 308 E C 1.963 178.537 176.600 -0.044 0.000 0.957 308 E CA 0.405 56.788 56.400 -0.027 0.000 0.858 308 E CB -0.028 29.666 29.700 -0.009 0.000 0.816 308 E HN 0.386 nan 8.360 nan 0.000 0.475 309 I N 0.987 121.515 120.570 -0.071 0.000 2.800 309 I HA -0.227 3.942 4.170 -0.002 0.000 0.266 309 I C 1.316 177.286 176.117 -0.245 0.000 1.249 309 I CA 0.645 61.891 61.300 -0.091 0.000 1.458 309 I CB -0.021 37.926 38.000 -0.087 0.000 1.093 309 I HN 0.004 nan 8.210 nan 0.000 0.466 310 L N -0.364 120.692 121.223 -0.278 0.000 2.640 310 L HA 0.094 4.433 4.340 -0.002 0.000 0.230 310 L C 1.994 178.792 176.870 -0.120 0.000 1.123 310 L CA 0.927 55.532 54.840 -0.393 0.000 0.900 310 L CB -0.483 41.379 42.059 -0.329 0.000 1.146 310 L HN 0.019 nan 8.230 nan 0.000 0.484 311 K N -0.042 120.331 120.400 -0.046 0.000 2.029 311 K HA -0.005 4.314 4.320 -0.002 0.000 0.205 311 K C 0.796 177.429 176.600 0.056 0.000 1.042 311 K CA 0.337 56.634 56.287 0.016 0.000 0.949 311 K CB 0.242 32.753 32.500 0.018 0.000 0.740 311 K HN 0.161 nan 8.250 nan 0.000 0.442 312 E N 2.902 123.145 120.200 0.071 0.000 2.257 312 E HA 0.068 4.417 4.350 -0.002 0.000 0.278 312 E C -2.314 174.357 176.600 0.120 0.000 1.049 312 E CA -2.123 54.343 56.400 0.110 0.000 0.876 312 E CB 0.730 30.511 29.700 0.135 0.000 1.035 312 E HN 0.004 nan 8.360 nan 0.000 0.419 313 P HA -0.080 nan 4.420 nan 0.000 0.267 313 P C -0.137 176.922 177.300 -0.401 0.000 1.201 313 P CA -0.136 62.935 63.100 -0.049 0.000 0.775 313 P CB 0.489 32.158 31.700 -0.052 0.000 0.854 314 V N 2.711 122.387 119.914 -0.396 0.000 3.287 314 V HA 0.043 4.162 4.120 -0.002 0.000 0.306 314 V C 0.599 176.215 176.094 -0.797 0.000 1.103 314 V CA 0.559 62.516 62.300 -0.571 0.000 1.159 314 V CB -0.695 30.794 31.823 -0.558 0.000 1.036 314 V HN 0.675 nan 8.190 nan 0.000 0.487 315 H N -0.589 118.411 119.070 -0.116 0.000 2.985 315 H HA 0.656 5.211 4.556 -0.002 0.000 0.360 315 H C 0.576 175.813 175.328 -0.151 0.000 1.221 315 H CA -0.139 55.850 56.048 -0.099 0.000 1.121 315 H CB 1.805 31.541 29.762 -0.044 0.000 1.854 315 H HN 0.920 nan 8.280 nan 0.000 0.551 316 G N 0.200 108.973 108.800 -0.046 0.000 2.131 316 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.201 316 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.201 316 G C -0.203 174.263 174.900 -0.723 0.000 1.000 316 G CA 0.050 45.010 45.100 -0.233 0.000 0.680 316 G HN 0.839 nan 8.290 nan 0.000 0.514 317 V N -0.584 119.058 119.914 -0.453 0.000 2.221 317 V HA 0.653 4.772 4.120 -0.002 0.000 0.258 317 V C 0.196 176.133 176.094 -0.262 0.000 1.179 317 V CA -1.667 60.363 62.300 -0.450 0.000 1.022 317 V CB -1.121 30.604 31.823 -0.163 0.000 1.228 317 V HN 0.589 nan 8.190 nan 0.000 0.487 318 Y N 2.788 123.132 120.300 0.073 0.000 2.452 318 Y HA 0.560 5.109 4.550 -0.002 0.000 0.348 318 Y C -0.088 175.858 175.900 0.077 0.000 0.985 318 Y CA -2.647 55.498 58.100 0.076 0.000 1.214 318 Y CB -0.287 38.189 38.460 0.027 0.000 1.136 318 Y HN 0.632 nan 8.280 nan 0.000 0.523 319 Y N 4.094 124.496 120.300 0.171 0.000 2.587 319 Y HA 0.238 4.787 4.550 -0.002 0.000 0.344 319 Y C -0.415 175.519 175.900 0.057 0.000 1.061 319 Y CA -0.827 57.315 58.100 0.069 0.000 1.370 319 Y CB 0.270 38.795 38.460 0.110 0.000 1.163 319 Y HN 0.712 nan 8.280 nan 0.000 0.527 320 D N 8.629 128.662 120.400 -0.611 0.000 2.329 320 D HA 0.289 4.928 4.640 -0.002 0.000 0.232 320 D C -2.271 173.484 176.300 -0.909 0.000 1.088 320 D CA -2.747 50.894 54.000 -0.599 0.000 0.835 320 D CB 2.034 42.659 40.800 -0.292 0.000 1.078 320 D HN 0.341 nan 8.370 nan 0.000 0.495 321 P HA -0.030 nan 4.420 nan 0.000 0.237 321 P C 0.869 178.043 177.300 -0.209 0.000 1.178 321 P CA 0.605 63.429 63.100 -0.460 0.000 0.766 321 P CB 0.226 31.866 31.700 -0.100 0.000 0.876 322 S N -2.289 113.288 115.700 -0.205 0.000 2.556 322 S HA 0.149 4.618 4.470 -0.002 0.000 0.216 322 S C 0.703 175.234 174.600 -0.115 0.000 0.970 322 S CA -0.152 57.979 58.200 -0.115 0.000 0.912 322 S CB -0.372 62.775 63.200 -0.088 0.000 0.790 322 S HN 0.007 nan 8.310 nan 0.000 0.504 323 K N 2.014 122.316 120.400 -0.164 0.000 2.221 323 K HA 0.352 4.671 4.320 -0.002 0.000 0.258 323 K C -1.191 175.329 176.600 -0.133 0.000 0.944 323 K CA -0.737 55.471 56.287 -0.131 0.000 0.823 323 K CB 0.978 33.401 32.500 -0.128 0.000 1.113 323 K HN 0.210 nan 8.250 nan 0.000 0.431 324 D N 2.575 122.912 120.400 -0.106 0.000 2.455 324 D HA 0.011 4.650 4.640 -0.002 0.000 0.241 324 D C 0.393 176.589 176.300 -0.172 0.000 1.138 324 D CA 0.364 54.292 54.000 -0.120 0.000 0.877 324 D CB 0.814 41.551 40.800 -0.105 0.000 1.187 324 D HN 0.212 nan 8.370 nan 0.000 0.451 325 L N 2.293 123.382 121.223 -0.223 0.000 2.452 325 L HA 0.301 4.640 4.340 -0.002 0.000 0.267 325 L C 0.437 177.080 176.870 -0.378 0.000 1.188 325 L CA -0.050 54.589 54.840 -0.336 0.000 0.821 325 L CB 0.483 42.292 42.059 -0.417 0.000 1.102 325 L HN 0.199 nan 8.230 nan 0.000 0.470 326 I N 1.721 121.982 120.570 -0.515 0.000 2.534 326 I HA 0.484 4.653 4.170 -0.002 0.000 0.288 326 I C -0.574 175.037 176.117 -0.844 0.000 1.077 326 I CA -0.493 60.425 61.300 -0.638 0.000 1.051 326 I CB 2.059 39.661 38.000 -0.663 0.000 1.234 326 I HN 0.583 nan 8.210 nan 0.000 0.425 327 A N 5.636 128.022 122.820 -0.724 0.000 2.319 327 A HA 0.679 4.998 4.320 -0.002 0.000 0.310 327 A C -0.705 176.674 177.584 -0.341 0.000 1.152 327 A CA -0.505 51.159 52.037 -0.622 0.000 0.783 327 A CB 0.970 19.402 19.000 -0.946 0.000 1.184 327 A HN 0.739 nan 8.150 nan 0.000 0.474 328 E N 1.759 121.862 120.200 -0.162 0.000 2.191 328 E HA 0.591 4.940 4.350 -0.002 0.000 0.274 328 E C -0.919 175.741 176.600 0.099 0.000 0.948 328 E CA -0.414 56.000 56.400 0.024 0.000 0.802 328 E CB 1.927 31.707 29.700 0.133 0.000 1.137 328 E HN 0.639 nan 8.360 nan 0.000 0.397 329 I N 1.941 122.601 120.570 0.150 0.000 2.603 329 I HA 0.307 4.476 4.170 -0.002 0.000 0.300 329 I C -0.615 175.640 176.117 0.231 0.000 1.017 329 I CA -0.964 60.469 61.300 0.221 0.000 1.098 329 I CB 1.842 39.986 38.000 0.240 0.000 1.279 329 I HN 0.337 nan 8.210 nan 0.000 0.437 330 Q N 3.776 123.731 119.800 0.258 0.000 2.356 330 Q HA 0.351 4.690 4.340 -0.002 0.000 0.270 330 Q C -0.810 175.281 176.000 0.150 0.000 1.058 330 Q CA -0.762 55.158 55.803 0.194 0.000 0.802 330 Q CB 2.770 31.594 28.738 0.144 0.000 1.303 330 Q HN 0.367 nan 8.270 nan 0.000 0.444 331 K N 1.896 122.272 120.400 -0.041 0.000 2.297 331 K HA 0.127 4.446 4.320 -0.002 0.000 0.286 331 K C -0.241 176.148 176.600 -0.351 0.000 1.053 331 K CA -0.078 55.868 56.287 -0.569 0.000 0.940 331 K CB 0.708 32.840 32.500 -0.614 0.000 1.019 331 K HN 0.509 nan 8.250 nan 0.000 0.475 332 Q N 2.608 122.163 119.800 -0.408 0.000 2.188 332 Q HA 0.163 4.502 4.340 -0.002 0.000 0.212 332 Q C 0.499 176.389 176.000 -0.183 0.000 0.846 332 Q CA 0.292 55.993 55.803 -0.171 0.000 0.989 332 Q CB 0.806 29.538 28.738 -0.010 0.000 1.114 332 Q HN 1.032 nan 8.270 nan 0.000 0.488 333 G N 1.596 110.225 108.800 -0.285 0.000 2.806 333 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.236 333 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.236 333 G C -0.073 174.742 174.900 -0.142 0.000 1.387 333 G CA -0.067 44.918 45.100 -0.190 0.000 0.884 333 G HN 0.258 nan 8.290 nan 0.000 0.560 334 Q N -1.804 117.952 119.800 -0.074 0.000 2.461 334 Q HA -0.235 4.104 4.340 -0.002 0.000 0.264 334 Q C 1.751 177.745 176.000 -0.010 0.000 1.085 334 Q CA 2.818 58.602 55.803 -0.031 0.000 1.006 334 Q CB -1.923 26.808 28.738 -0.011 0.000 1.437 334 Q HN 2.909 nan 8.270 nan 0.000 0.514 335 G N 0.054 108.850 108.800 -0.006 0.000 2.273 335 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.280 335 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.280 335 G C -0.131 174.872 174.900 0.172 0.000 1.047 335 G CA 0.917 46.108 45.100 0.152 0.000 0.869 335 G HN 0.378 nan 8.290 nan 0.000 0.502 336 Q N -1.527 118.214 119.800 -0.098 0.000 2.342 336 Q HA 0.744 5.083 4.340 -0.002 0.000 0.267 336 Q C -1.032 174.839 176.000 -0.216 0.000 1.038 336 Q CA -0.789 55.018 55.803 0.007 0.000 0.832 336 Q CB 1.339 30.082 28.738 0.009 0.000 1.323 336 Q HN 0.363 nan 8.270 nan 0.000 0.448 337 W N 1.219 122.636 121.300 0.196 0.000 3.042 337 W HA 0.399 5.059 4.660 -0.001 0.000 0.337 337 W C -0.777 175.858 176.519 0.194 0.000 1.086 337 W CA -0.705 56.773 57.345 0.222 0.000 1.236 337 W CB 1.455 31.093 29.460 0.298 0.000 1.381 337 W HN 0.530 nan 8.180 nan 0.000 0.472 338 T N 0.066 114.786 114.554 0.276 0.000 2.902 338 T HA 0.798 5.147 4.350 -0.002 0.000 0.283 338 T C -1.001 173.751 174.700 0.087 0.000 1.009 338 T CA -0.537 61.605 62.100 0.072 0.000 1.051 338 T CB 1.431 70.278 68.868 -0.035 0.000 0.999 338 T HN 0.419 nan 8.240 nan 0.000 0.474 339 Y N -0.442 119.786 120.300 -0.120 0.000 2.534 339 Y HA 0.768 5.317 4.550 -0.001 0.000 0.345 339 Y C -1.423 174.315 175.900 -0.270 0.000 1.031 339 Y CA -1.495 56.519 58.100 -0.143 0.000 1.022 339 Y CB 1.539 39.975 38.460 -0.040 0.000 1.292 339 Y HN 0.549 nan 8.280 nan 0.000 0.459 340 Q N 3.276 123.021 119.800 -0.093 0.000 2.337 340 Q HA 0.619 4.958 4.340 -0.002 0.000 0.270 340 Q C -1.255 174.742 176.000 -0.006 0.000 1.043 340 Q CA -0.565 55.181 55.803 -0.095 0.000 0.794 340 Q CB 2.932 31.608 28.738 -0.103 0.000 1.281 340 Q HN 0.773 nan 8.270 nan 0.000 0.446 341 I N 3.823 124.398 120.570 0.008 0.000 2.353 341 I HA 0.556 4.725 4.170 -0.002 0.000 0.293 341 I C -0.813 175.251 176.117 -0.088 0.000 0.992 341 I CA -1.017 60.188 61.300 -0.158 0.000 1.268 341 I CB 0.433 38.389 38.000 -0.072 0.000 1.387 341 I HN 0.646 nan 8.210 nan 0.000 0.478 342 Y N 3.169 123.370 120.300 -0.166 0.000 2.689 342 Y HA 0.433 4.982 4.550 -0.001 0.000 0.333 342 Y C -0.462 175.343 175.900 -0.159 0.000 1.208 342 Y CA -1.085 56.932 58.100 -0.137 0.000 1.055 342 Y CB 1.031 39.438 38.460 -0.088 0.000 1.304 342 Y HN 0.496 nan 8.280 nan 0.000 0.455 343 Q N -0.146 119.765 119.800 0.185 0.000 2.404 343 Q HA 0.241 4.580 4.340 -0.002 0.000 0.262 343 Q C -0.711 175.379 176.000 0.150 0.000 0.846 343 Q CA 0.122 55.975 55.803 0.083 0.000 0.978 343 Q CB 1.453 30.175 28.738 -0.026 0.000 1.156 343 Q HN 0.708 nan 8.270 nan 0.000 0.548 344 E N 1.802 122.088 120.200 0.143 0.000 2.222 344 E HA 0.249 4.598 4.350 -0.002 0.000 0.267 344 E C -2.633 173.926 176.600 -0.069 0.000 0.884 344 E CA -2.742 53.699 56.400 0.069 0.000 0.764 344 E CB 1.667 31.423 29.700 0.093 0.000 1.169 344 E HN -0.141 nan 8.360 nan 0.000 0.413 345 P HA -0.054 nan 4.420 nan 0.000 0.260 345 P C -0.590 176.535 177.300 -0.292 0.000 1.185 345 P CA 0.573 63.358 63.100 -0.525 0.000 0.763 345 P CB -0.030 31.500 31.700 -0.284 0.000 0.776 346 F N 0.880 120.662 119.950 -0.281 0.000 2.795 346 F HA -0.204 4.322 4.527 -0.001 0.000 0.297 346 F C 0.416 176.122 175.800 -0.156 0.000 0.699 346 F CA 0.882 58.770 58.000 -0.187 0.000 1.384 346 F CB -2.370 36.525 39.000 -0.175 0.000 1.672 346 F HN 0.345 nan 8.300 nan 0.000 0.345 347 K N 0.887 121.266 120.400 -0.035 0.000 2.679 347 K HA 0.287 4.606 4.320 -0.002 0.000 0.188 347 K C -0.292 176.313 176.600 0.009 0.000 1.055 347 K CA -0.561 55.710 56.287 -0.026 0.000 1.006 347 K CB 0.475 32.977 32.500 0.004 0.000 1.317 347 K HN -0.005 nan 8.250 nan 0.000 0.584 348 N N 2.373 121.092 118.700 0.031 0.000 2.468 348 N HA 0.028 4.767 4.740 -0.002 0.000 0.265 348 N C 0.861 176.412 175.510 0.069 0.000 1.199 348 N CA 0.154 53.267 53.050 0.105 0.000 0.928 348 N CB 0.924 39.493 38.487 0.137 0.000 1.059 348 N HN 0.363 nan 8.380 nan 0.000 0.467 349 L N 0.997 122.275 121.223 0.092 0.000 2.270 349 L HA 0.097 4.436 4.340 -0.002 0.000 0.210 349 L C 1.069 178.061 176.870 0.203 0.000 1.104 349 L CA 0.858 55.782 54.840 0.139 0.000 0.804 349 L CB -0.007 42.121 42.059 0.115 0.000 0.937 349 L HN 0.510 nan 8.230 nan 0.000 0.450 350 K N -0.560 119.937 120.400 0.161 0.000 2.597 350 K HA 0.373 4.692 4.320 -0.002 0.000 0.282 350 K C -1.283 175.325 176.600 0.012 0.000 0.975 350 K CA -0.390 55.971 56.287 0.123 0.000 0.867 350 K CB 2.131 34.752 32.500 0.201 0.000 1.465 350 K HN -0.069 nan 8.250 nan 0.000 0.417 351 T N -1.261 113.231 114.554 -0.103 0.000 2.816 351 T HA 0.894 5.243 4.350 -0.002 0.000 0.299 351 T C -0.341 174.042 174.700 -0.527 0.000 1.230 351 T CA -0.279 61.603 62.100 -0.363 0.000 1.007 351 T CB 1.965 70.658 68.868 -0.291 0.000 1.289 351 T HN 0.858 nan 8.240 nan 0.000 0.508 352 G N 0.407 108.661 108.800 -0.911 0.000 2.356 352 G HA2 0.519 4.478 3.960 -0.002 0.000 0.294 352 G HA3 0.519 4.478 3.960 -0.002 0.000 0.294 352 G C -1.857 172.699 174.900 -0.574 0.000 1.423 352 G CA -0.964 43.728 45.100 -0.679 0.000 0.806 352 G HN 0.793 nan 8.290 nan 0.000 0.527 353 K N -1.137 119.172 120.400 -0.152 0.000 2.210 353 K HA 0.680 4.999 4.320 -0.002 0.000 0.236 353 K C -1.619 175.175 176.600 0.324 0.000 1.016 353 K CA -0.877 55.441 56.287 0.052 0.000 0.913 353 K CB 2.000 34.498 32.500 -0.004 0.000 1.141 353 K HN 0.605 nan 8.250 nan 0.000 0.462 354 Y N -0.913 119.534 120.300 0.244 0.000 2.358 354 Y HA 0.453 5.002 4.550 -0.002 0.000 0.324 354 Y C -1.984 174.089 175.900 0.289 0.000 1.123 354 Y CA -0.553 57.703 58.100 0.259 0.000 1.067 354 Y CB 1.672 40.288 38.460 0.259 0.000 1.230 354 Y HN 0.532 nan 8.280 nan 0.000 0.429 355 A N 6.316 128.913 122.820 -0.371 0.000 3.127 355 A HA 0.508 4.827 4.320 -0.002 0.000 0.319 355 A C 0.045 177.456 177.584 -0.288 0.000 1.104 355 A CA -0.623 51.282 52.037 -0.219 0.000 0.802 355 A CB 0.413 19.387 19.000 -0.044 0.000 1.193 355 A HN 0.834 nan 8.150 nan 0.000 0.479 356 R N 1.052 121.300 120.500 -0.421 0.000 2.048 356 R HA 0.113 4.452 4.340 -0.002 0.000 0.224 356 R C 1.891 178.155 176.300 -0.060 0.000 1.163 356 R CA 1.831 57.839 56.100 -0.153 0.000 0.956 356 R CB -0.568 29.777 30.300 0.075 0.000 0.849 356 R HN 0.888 nan 8.270 nan 0.000 0.435 357 M N -0.065 119.527 119.600 -0.012 0.000 3.459 357 M HA -0.375 4.104 4.480 -0.002 0.000 0.284 357 M C -0.667 175.533 176.300 -0.167 0.000 0.392 357 M CA 1.893 57.160 55.300 -0.055 0.000 0.835 357 M CB -0.949 31.653 32.600 0.004 0.000 1.727 357 M HN 0.034 nan 8.290 nan 0.000 0.469 358 R N 1.710 122.148 120.500 -0.103 0.000 2.638 358 R HA 0.385 4.724 4.340 -0.002 0.000 0.351 358 R C 0.960 177.181 176.300 -0.132 0.000 0.871 358 R CA 0.951 56.994 56.100 -0.094 0.000 1.091 358 R CB -1.533 28.737 30.300 -0.051 0.000 0.900 358 R HN 0.875 nan 8.270 nan 0.000 0.405 359 G N 0.782 109.495 108.800 -0.145 0.000 1.849 359 G HA2 0.080 4.039 3.960 -0.002 0.000 0.066 359 G HA3 0.080 4.039 3.960 -0.002 0.000 0.066 359 G C -0.060 174.762 174.900 -0.130 0.000 0.986 359 G CA 0.281 45.298 45.100 -0.137 0.000 1.081 359 G HN 0.571 nan 8.290 nan 0.000 0.306 360 A N -0.548 122.153 122.820 -0.198 0.000 2.150 360 A HA 0.486 4.805 4.320 -0.002 0.000 0.191 360 A C 0.747 178.299 177.584 -0.054 0.000 1.591 360 A CA 1.295 53.287 52.037 -0.076 0.000 1.142 360 A CB -0.127 18.887 19.000 0.023 0.000 1.326 360 A HN 1.365 nan 8.150 nan 0.000 0.470 361 H N 0.272 119.346 119.070 0.006 0.000 2.553 361 H HA 0.489 5.044 4.556 -0.001 0.000 0.222 361 H C -0.531 174.795 175.328 -0.003 0.000 1.779 361 H CA 0.323 56.365 56.048 -0.010 0.000 1.241 361 H CB -0.973 28.777 29.762 -0.019 0.000 1.647 361 H HN -0.038 nan 8.280 nan 0.000 0.523 362 T N 1.076 115.640 114.554 0.016 0.000 3.820 362 T HA -0.031 4.318 4.350 -0.002 0.000 0.224 362 T C 0.357 175.081 174.700 0.040 0.000 0.869 362 T CA -0.459 61.661 62.100 0.034 0.000 0.932 362 T CB -0.845 68.026 68.868 0.005 0.000 1.259 362 T HN 0.582 nan 8.240 nan 0.000 0.676 363 N N 1.550 120.273 118.700 0.037 0.000 2.518 363 N HA 0.122 4.861 4.740 -0.002 0.000 0.254 363 N C 0.245 175.761 175.510 0.010 0.000 0.979 363 N CA -0.471 52.559 53.050 -0.035 0.000 0.930 363 N CB 1.251 39.644 38.487 -0.156 0.000 1.152 363 N HN -0.078 nan 8.380 nan 0.000 0.505 364 D N 2.666 123.130 120.400 0.108 0.000 2.160 364 D HA -0.174 4.465 4.640 -0.002 0.000 0.189 364 D C 1.696 178.066 176.300 0.117 0.000 1.003 364 D CA 1.454 55.612 54.000 0.263 0.000 0.846 364 D CB 0.070 41.053 40.800 0.306 0.000 0.949 364 D HN 0.392 nan 8.370 nan 0.000 0.446 365 V N 0.905 120.846 119.914 0.044 0.000 2.407 365 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 365 V C 2.434 178.443 176.094 -0.141 0.000 1.055 365 V CA 1.582 63.915 62.300 0.055 0.000 1.049 365 V CB -0.443 31.454 31.823 0.123 0.000 0.662 365 V HN 0.211 nan 8.190 nan 0.000 0.455 366 K N -0.046 120.083 120.400 -0.452 0.000 1.985 366 K HA -0.252 4.067 4.320 -0.002 0.000 0.210 366 K C 2.321 178.718 176.600 -0.339 0.000 1.047 366 K CA 1.960 57.774 56.287 -0.787 0.000 0.932 366 K CB -0.187 31.732 32.500 -0.968 0.000 0.716 366 K HN 0.479 nan 8.250 nan 0.000 0.439 367 Q N 0.432 120.123 119.800 -0.183 0.000 2.077 367 Q HA -0.209 4.130 4.340 -0.002 0.000 0.206 367 Q C 2.185 177.910 176.000 -0.458 0.000 0.989 367 Q CA 1.784 57.511 55.803 -0.125 0.000 0.853 367 Q CB -0.192 28.612 28.738 0.110 0.000 0.907 367 Q HN 0.289 nan 8.270 nan 0.000 0.418 368 L N 0.167 121.037 121.223 -0.588 0.000 2.017 368 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 368 L C 2.081 178.796 176.870 -0.259 0.000 1.073 368 L CA 2.082 56.512 54.840 -0.682 0.000 0.745 368 L CB -0.894 40.932 42.059 -0.388 0.000 0.894 368 L HN 0.107 nan 8.230 nan 0.000 0.432 369 T N -0.386 114.191 114.554 0.038 0.000 2.759 369 T HA -0.193 4.156 4.350 -0.002 0.000 0.269 369 T C 1.699 176.429 174.700 0.050 0.000 1.042 369 T CA 1.833 64.088 62.100 0.259 0.000 1.140 369 T CB -0.274 68.762 68.868 0.279 0.000 0.864 369 T HN 0.502 nan 8.240 nan 0.000 0.455 370 E N 0.920 121.037 120.200 -0.138 0.000 2.072 370 E HA -0.015 4.334 4.350 -0.002 0.000 0.191 370 E C 2.643 178.982 176.600 -0.435 0.000 0.985 370 E CA 0.831 57.091 56.400 -0.233 0.000 0.801 370 E CB -0.239 29.354 29.700 -0.178 0.000 0.750 370 E HN 0.477 nan 8.360 nan 0.000 0.452 371 A N 1.188 123.608 122.820 -0.668 0.000 1.873 371 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 371 A C 2.536 179.850 177.584 -0.449 0.000 1.193 371 A CA 1.678 53.228 52.037 -0.811 0.000 0.629 371 A CB -1.000 17.556 19.000 -0.740 0.000 0.826 371 A HN 0.139 nan 8.150 nan 0.000 0.447 372 V N -0.174 119.533 119.914 -0.345 0.000 2.453 372 V HA -0.354 3.765 4.120 -0.002 0.000 0.252 372 V C 2.606 178.635 176.094 -0.109 0.000 1.068 372 V CA 2.403 64.465 62.300 -0.397 0.000 1.070 372 V CB -0.975 30.591 31.823 -0.428 0.000 0.664 372 V HN 0.651 nan 8.190 nan 0.000 0.461 373 Q N -0.713 119.032 119.800 -0.091 0.000 2.062 373 Q HA -0.110 4.229 4.340 -0.002 0.000 0.196 373 Q C 2.479 178.505 176.000 0.042 0.000 0.967 373 Q CA 0.943 56.740 55.803 -0.011 0.000 0.832 373 Q CB -0.165 28.401 28.738 -0.287 0.000 0.899 373 Q HN 0.448 nan 8.270 nan 0.000 0.442 374 K N 0.648 120.982 120.400 -0.109 0.000 2.113 374 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 374 K C 1.949 178.439 176.600 -0.182 0.000 1.047 374 K CA 1.230 57.457 56.287 -0.101 0.000 0.928 374 K CB -0.226 32.150 32.500 -0.207 0.000 0.716 374 K HN 0.303 nan 8.250 nan 0.000 0.446 375 I N 0.442 120.874 120.570 -0.229 0.000 2.333 375 I HA -0.191 3.978 4.170 -0.002 0.000 0.246 375 I C 2.106 178.135 176.117 -0.146 0.000 1.106 375 I CA 1.027 62.140 61.300 -0.312 0.000 1.411 375 I CB -0.446 37.375 38.000 -0.298 0.000 1.082 375 I HN 0.079 nan 8.210 nan 0.000 0.420 376 T N 0.116 114.693 114.554 0.038 0.000 2.746 376 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 376 T C 1.917 176.480 174.700 -0.229 0.000 1.039 376 T CA 1.996 64.029 62.100 -0.113 0.000 1.142 376 T CB -0.426 68.346 68.868 -0.160 0.000 0.866 376 T HN 0.348 nan 8.240 nan 0.000 0.444 377 T N 2.145 116.702 114.554 0.005 0.000 2.708 377 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 377 T C 1.931 176.605 174.700 -0.044 0.000 1.037 377 T CA 1.274 63.448 62.100 0.124 0.000 1.146 377 T CB -0.319 68.755 68.868 0.343 0.000 0.865 377 T HN 0.531 nan 8.240 nan 0.000 0.435 378 E N 0.903 120.967 120.200 -0.226 0.000 2.070 378 E HA -0.125 4.224 4.350 -0.002 0.000 0.197 378 E C 2.620 179.000 176.600 -0.367 0.000 1.004 378 E CA 1.383 57.449 56.400 -0.558 0.000 0.805 378 E CB -0.172 28.974 29.700 -0.924 0.000 0.744 378 E HN 0.318 nan 8.360 nan 0.000 0.451 379 S N 0.612 116.158 115.700 -0.257 0.000 2.368 379 S HA -0.132 4.337 4.470 -0.002 0.000 0.225 379 S C 2.009 176.457 174.600 -0.252 0.000 1.030 379 S CA 0.774 58.914 58.200 -0.100 0.000 0.999 379 S CB -0.168 63.003 63.200 -0.047 0.000 0.844 379 S HN 0.217 nan 8.310 nan 0.000 0.459 380 I N 1.091 121.436 120.570 -0.374 0.000 2.179 380 I HA -0.150 4.019 4.170 -0.002 0.000 0.242 380 I C 2.118 178.005 176.117 -0.385 0.000 1.088 380 I CA 1.041 62.053 61.300 -0.481 0.000 1.357 380 I CB -0.530 37.111 38.000 -0.597 0.000 1.051 380 I HN 0.171 nan 8.210 nan 0.000 0.409 381 V N 1.064 120.793 119.914 -0.308 0.000 2.427 381 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 381 V C 2.217 178.213 176.094 -0.162 0.000 1.051 381 V CA 1.714 63.923 62.300 -0.152 0.000 1.048 381 V CB -0.354 31.497 31.823 0.046 0.000 0.666 381 V HN 0.339 nan 8.190 nan 0.000 0.456 382 I N -1.869 118.431 120.570 -0.450 0.000 2.480 382 I HA -0.100 4.069 4.170 -0.002 0.000 0.251 382 I C 1.795 177.238 176.117 -1.123 0.000 1.124 382 I CA 1.334 62.107 61.300 -0.878 0.000 1.444 382 I CB -0.065 36.965 38.000 -1.616 0.000 1.098 382 I HN 0.396 nan 8.210 nan 0.000 0.428 383 W N 0.046 120.897 121.300 -0.749 0.000 2.324 383 W HA 0.371 5.030 4.660 -0.002 0.000 0.316 383 W C 1.122 177.074 176.519 -0.946 0.000 0.927 383 W CA 0.259 57.068 57.345 -0.894 0.000 1.438 383 W CB -0.201 28.792 29.460 -0.779 0.000 1.085 383 W HN 0.199 nan 8.180 nan 0.000 0.532 384 G N 2.742 110.980 108.800 -0.937 0.000 2.305 384 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.287 384 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.287 384 G C -0.062 174.823 174.900 -0.025 0.000 1.036 384 G CA 0.996 45.894 45.100 -0.336 0.000 0.887 384 G HN 0.241 nan 8.290 nan 0.000 0.505 385 K N -0.866 119.449 120.400 -0.141 0.000 2.556 385 K HA 0.622 4.941 4.320 -0.002 0.000 0.274 385 K C 0.205 176.674 176.600 -0.219 0.000 0.966 385 K CA -0.271 55.975 56.287 -0.069 0.000 0.865 385 K CB 1.602 34.114 32.500 0.020 0.000 1.444 385 K HN 0.288 nan 8.250 nan 0.000 0.433 386 T N -0.209 114.234 114.554 -0.185 0.000 2.909 386 T HA 0.546 4.895 4.350 -0.002 0.000 0.286 386 T C -2.503 172.079 174.700 -0.196 0.000 1.002 386 T CA -1.802 60.162 62.100 -0.226 0.000 1.074 386 T CB 1.214 69.972 68.868 -0.184 0.000 0.984 386 T HN 0.132 nan 8.240 nan 0.000 0.495 387 P HA 0.344 nan 4.420 nan 0.000 0.276 387 P C -0.945 176.152 177.300 -0.339 0.000 1.244 387 P CA -0.725 62.118 63.100 -0.428 0.000 0.801 387 P CB 0.432 31.678 31.700 -0.757 0.000 1.006 388 K N 2.451 122.671 120.400 -0.300 0.000 2.267 388 K HA 0.314 4.633 4.320 -0.002 0.000 0.282 388 K C -1.385 175.091 176.600 -0.207 0.000 1.078 388 K CA 0.077 56.262 56.287 -0.170 0.000 0.903 388 K CB -0.799 31.613 32.500 -0.147 0.000 1.111 388 K HN 0.150 nan 8.250 nan 0.000 0.475 389 F N 2.916 122.794 119.950 -0.121 0.000 2.384 389 F HA 0.323 4.849 4.527 -0.002 0.000 0.338 389 F C 0.670 176.372 175.800 -0.163 0.000 1.103 389 F CA -0.196 57.722 58.000 -0.136 0.000 1.157 389 F CB 1.394 40.333 39.000 -0.103 0.000 1.167 389 F HN 0.361 nan 8.300 nan 0.000 0.529 390 K N 4.828 125.245 120.400 0.029 0.000 2.357 390 K HA 0.372 4.691 4.320 -0.002 0.000 0.251 390 K C -1.003 175.580 176.600 -0.028 0.000 1.069 390 K CA -0.260 56.011 56.287 -0.026 0.000 0.994 390 K CB 0.590 33.089 32.500 -0.002 0.000 1.411 390 K HN 0.469 nan 8.250 nan 0.000 0.450 391 L N 4.674 125.797 121.223 -0.167 0.000 2.331 391 L HA 0.235 4.574 4.340 -0.002 0.000 0.278 391 L C -1.774 175.086 176.870 -0.017 0.000 1.106 391 L CA -1.913 52.806 54.840 -0.202 0.000 0.824 391 L CB 0.446 42.140 42.059 -0.608 0.000 1.142 391 L HN 0.304 nan 8.230 nan 0.000 0.443 392 P HA 0.314 nan 4.420 nan 0.000 0.247 392 P C -0.548 176.841 177.300 0.149 0.000 1.756 392 P CA 0.294 63.473 63.100 0.131 0.000 1.117 392 P CB 0.743 32.557 31.700 0.191 0.000 1.869 393 I N -0.203 120.447 120.570 0.132 0.000 2.890 393 I HA 0.150 4.319 4.170 -0.002 0.000 0.301 393 I C -1.365 174.781 176.117 0.048 0.000 1.579 393 I CA -0.819 60.555 61.300 0.123 0.000 0.959 393 I CB 2.554 40.648 38.000 0.156 0.000 1.368 393 I HN -0.048 nan 8.210 nan 0.000 0.536 394 Q N 3.833 123.619 119.800 -0.024 0.000 2.256 394 Q HA 0.207 4.546 4.340 -0.002 0.000 0.254 394 Q C 0.528 176.243 176.000 -0.474 0.000 0.916 394 Q CA -0.239 55.468 55.803 -0.159 0.000 0.932 394 Q CB 1.991 30.688 28.738 -0.068 0.000 1.207 394 Q HN 0.534 nan 8.270 nan 0.000 0.426 395 K N 2.594 122.469 120.400 -0.875 0.000 2.097 395 K HA -0.300 4.019 4.320 -0.002 0.000 0.214 395 K C 0.922 177.207 176.600 -0.525 0.000 1.052 395 K CA 2.310 57.801 56.287 -1.328 0.000 0.932 395 K CB 0.315 32.434 32.500 -0.635 0.000 0.716 395 K HN 0.495 nan 8.250 nan 0.000 0.455 396 E N -0.362 119.676 120.200 -0.270 0.000 2.106 396 E HA -0.089 4.260 4.350 -0.002 0.000 0.192 396 E C 1.971 178.505 176.600 -0.111 0.000 0.984 396 E CA 1.660 57.971 56.400 -0.147 0.000 0.806 396 E CB -0.326 29.317 29.700 -0.095 0.000 0.750 396 E HN 0.368 nan 8.360 nan 0.000 0.458 397 T N 0.793 115.318 114.554 -0.049 0.000 2.614 397 T HA -0.192 4.157 4.350 -0.002 0.000 0.263 397 T C 1.383 176.169 174.700 0.144 0.000 1.055 397 T CA 1.209 63.364 62.100 0.092 0.000 1.162 397 T CB -0.701 68.263 68.868 0.160 0.000 0.863 397 T HN 0.409 nan 8.240 nan 0.000 0.414 398 W N 2.394 123.654 121.300 -0.068 0.000 2.305 398 W HA -0.204 4.456 4.660 -0.001 0.000 0.308 398 W C 1.742 178.282 176.519 0.035 0.000 1.226 398 W CA 1.702 59.031 57.345 -0.025 0.000 1.253 398 W CB -0.233 29.144 29.460 -0.139 0.000 1.146 398 W HN 0.453 nan 8.180 nan 0.000 0.507 399 E N -0.873 119.330 120.200 0.005 0.000 2.274 399 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 399 E C 2.124 178.534 176.600 -0.317 0.000 0.996 399 E CA 1.782 58.146 56.400 -0.061 0.000 0.840 399 E CB -0.217 29.477 29.700 -0.010 0.000 0.772 399 E HN 0.309 nan 8.360 nan 0.000 0.491 400 T N -3.217 111.093 114.554 -0.407 0.000 3.081 400 T HA -0.042 4.307 4.350 -0.002 0.000 0.255 400 T C 1.273 175.463 174.700 -0.851 0.000 1.113 400 T CA 0.114 61.784 62.100 -0.716 0.000 1.082 400 T CB -0.189 68.153 68.868 -0.877 0.000 0.939 400 T HN 0.287 nan 8.240 nan 0.000 0.506 401 W N -0.274 120.854 121.300 -0.286 0.000 2.942 401 W HA 0.339 4.998 4.660 -0.002 0.000 0.260 401 W C 2.084 178.377 176.519 -0.376 0.000 1.101 401 W CA -1.054 56.138 57.345 -0.255 0.000 1.436 401 W CB 0.131 29.569 29.460 -0.036 0.000 0.883 401 W HN 0.184 nan 8.180 nan 0.000 0.646 402 W N 1.901 122.863 121.300 -0.563 0.000 2.321 402 W HA -0.240 4.419 4.660 -0.001 0.000 0.306 402 W C 1.592 177.898 176.519 -0.355 0.000 1.217 402 W CA 2.376 59.248 57.345 -0.788 0.000 1.257 402 W CB -1.941 26.391 29.460 -1.880 0.000 1.145 402 W HN -0.093 nan 8.180 nan 0.000 0.509 403 T N -0.950 112.918 114.554 -1.143 0.000 2.929 403 T HA -0.181 4.168 4.350 -0.002 0.000 0.271 403 T C 1.363 175.860 174.700 -0.338 0.000 1.085 403 T CA 1.449 62.968 62.100 -0.968 0.000 1.125 403 T CB -0.521 67.516 68.868 -1.385 0.000 0.874 403 T HN 0.023 nan 8.240 nan 0.000 0.494 404 E N 0.705 120.627 120.200 -0.464 0.000 2.515 404 E HA 0.008 4.356 4.350 -0.002 0.000 0.201 404 E C 0.133 176.330 176.600 -0.671 0.000 1.071 404 E CA 0.671 56.718 56.400 -0.590 0.000 0.880 404 E CB -0.145 29.009 29.700 -0.910 0.000 0.828 404 E HN 0.880 nan 8.360 nan 0.000 0.540 405 Y N -2.953 117.395 120.300 0.080 0.000 2.666 405 Y HA 0.155 4.705 4.550 -0.001 0.000 0.260 405 Y C 0.527 176.521 175.900 0.157 0.000 1.089 405 Y CA -0.845 57.299 58.100 0.074 0.000 1.246 405 Y CB 0.209 38.688 38.460 0.031 0.000 1.353 405 Y HN 0.006 nan 8.280 nan 0.000 0.558 406 W N 3.853 125.232 121.300 0.131 0.000 2.311 406 W HA 0.248 4.906 4.660 -0.003 0.000 0.310 406 W C -0.061 176.512 176.519 0.090 0.000 1.274 406 W CA 0.417 57.882 57.345 0.200 0.000 1.215 406 W CB 1.085 30.784 29.460 0.398 0.000 1.227 406 W HN 0.228 nan 8.180 nan 0.000 0.523 407 Q N 3.391 122.925 119.800 -0.443 0.000 2.103 407 Q HA 0.224 4.563 4.340 -0.002 0.000 0.219 407 Q C 0.036 175.717 176.000 -0.531 0.000 0.784 407 Q CA -0.173 55.413 55.803 -0.360 0.000 1.014 407 Q CB 1.473 30.037 28.738 -0.292 0.000 1.183 407 Q HN 0.374 nan 8.270 nan 0.000 0.469 408 A N 0.202 122.490 122.820 -0.886 0.000 2.299 408 A HA 0.456 4.775 4.320 -0.002 0.000 0.332 408 A C 0.902 178.120 177.584 -0.609 0.000 1.131 408 A CA -0.360 51.097 52.037 -0.966 0.000 0.844 408 A CB 0.781 18.742 19.000 -1.731 0.000 1.251 408 A HN 0.184 nan 8.150 nan 0.000 0.486 409 T N -1.833 112.351 114.554 -0.617 0.000 3.129 409 T HA 0.136 4.485 4.350 -0.002 0.000 0.251 409 T C 0.401 175.130 174.700 0.049 0.000 1.117 409 T CA 0.080 62.059 62.100 -0.202 0.000 1.034 409 T CB -0.490 68.310 68.868 -0.113 0.000 0.968 409 T HN 0.648 nan 8.240 nan 0.000 0.526 410 W N 0.702 122.234 121.300 0.386 0.000 2.869 410 W HA 0.757 5.417 4.660 -0.001 0.000 0.345 410 W C -1.002 175.880 176.519 0.606 0.000 1.191 410 W CA -1.766 55.834 57.345 0.425 0.000 1.104 410 W CB 0.794 30.508 29.460 0.424 0.000 1.471 410 W HN -0.128 nan 8.180 nan 0.000 0.612 411 I N 2.180 123.261 120.570 0.852 0.000 2.512 411 I HA 0.239 4.408 4.170 -0.002 0.000 0.287 411 I C -2.295 174.005 176.117 0.305 0.000 1.069 411 I CA -2.186 59.470 61.300 0.593 0.000 1.056 411 I CB 1.823 39.944 38.000 0.203 0.000 1.229 411 I HN -0.074 nan 8.210 nan 0.000 0.429 412 P HA 0.270 nan 4.420 nan 0.000 0.277 412 P C -0.664 176.500 177.300 -0.225 0.000 1.271 412 P CA -0.238 62.939 63.100 0.129 0.000 0.795 412 P CB 1.314 33.247 31.700 0.388 0.000 1.101 413 E N -0.348 119.748 120.200 -0.173 0.000 2.283 413 E HA 0.501 4.850 4.350 -0.002 0.000 0.267 413 E C -1.218 175.257 176.600 -0.209 0.000 1.045 413 E CA -0.248 55.928 56.400 -0.373 0.000 0.884 413 E CB 0.533 30.109 29.700 -0.207 0.000 1.106 413 E HN 0.432 nan 8.360 nan 0.000 0.408 414 W N 1.799 122.978 121.300 -0.202 0.000 3.419 414 W HA 0.387 5.046 4.660 -0.002 0.000 0.298 414 W C -1.410 174.796 176.519 -0.521 0.000 1.260 414 W CA -0.857 56.273 57.345 -0.359 0.000 1.199 414 W CB -0.301 28.821 29.460 -0.563 0.000 1.349 414 W HN 0.545 nan 8.180 nan 0.000 0.557 415 E N 0.879 120.941 120.200 -0.230 0.000 2.334 415 E HA 0.818 5.166 4.350 -0.002 0.000 0.256 415 E C -1.542 174.656 176.600 -0.669 0.000 0.958 415 E CA -1.115 55.061 56.400 -0.373 0.000 0.821 415 E CB 2.180 31.808 29.700 -0.119 0.000 1.269 415 E HN 0.246 nan 8.360 nan 0.000 0.413 416 F N 0.491 120.430 119.950 -0.018 0.000 2.467 416 F HA 0.381 4.907 4.527 -0.002 0.000 0.336 416 F C 0.174 175.966 175.800 -0.015 0.000 1.123 416 F CA -0.876 57.085 58.000 -0.064 0.000 0.964 416 F CB 1.961 40.921 39.000 -0.067 0.000 1.136 416 F HN 0.418 nan 8.300 nan 0.000 0.447 417 V N -0.225 119.774 119.914 0.143 0.000 3.234 417 V HA 0.639 4.758 4.120 -0.002 0.000 0.317 417 V C -0.719 175.435 176.094 0.100 0.000 1.147 417 V CA -0.889 61.473 62.300 0.103 0.000 1.037 417 V CB 2.086 33.956 31.823 0.080 0.000 1.148 417 V HN 0.687 nan 8.190 nan 0.000 0.455 418 N N 1.105 119.856 118.700 0.085 0.000 2.626 418 N HA 0.365 5.104 4.740 -0.002 0.000 0.249 418 N C -0.528 175.026 175.510 0.073 0.000 1.021 418 N CA -0.202 52.892 53.050 0.075 0.000 0.886 418 N CB 1.484 40.010 38.487 0.065 0.000 1.149 418 N HN 0.855 nan 8.380 nan 0.000 0.517 419 T N 2.630 117.230 114.554 0.076 0.000 2.916 419 T HA 0.223 4.572 4.350 -0.002 0.000 0.303 419 T C -1.429 173.305 174.700 0.055 0.000 1.025 419 T CA -0.333 61.812 62.100 0.076 0.000 1.142 419 T CB 0.782 69.700 68.868 0.083 0.000 0.947 419 T HN 0.321 nan 8.240 nan 0.000 0.544 420 P HA 0.365 nan 4.420 nan 0.000 0.344 420 P C -2.172 175.127 177.300 -0.002 0.000 1.321 420 P CA -1.024 62.093 63.100 0.028 0.000 0.773 420 P CB -0.261 31.460 31.700 0.036 0.000 1.723 421 P HA 0.163 nan 4.420 nan 0.000 0.227 421 P C 0.262 177.461 177.300 -0.168 0.000 1.801 421 P CA 0.012 63.066 63.100 -0.077 0.000 0.971 421 P CB -0.410 31.247 31.700 -0.071 0.000 1.653 422 L N -3.208 117.928 121.223 -0.146 0.000 2.585 422 L HA 0.185 4.524 4.340 -0.002 0.000 0.226 422 L C 1.802 178.639 176.870 -0.054 0.000 1.113 422 L CA 0.490 55.170 54.840 -0.267 0.000 0.876 422 L CB -0.959 41.025 42.059 -0.125 0.000 1.072 422 L HN -0.290 nan 8.230 nan 0.000 0.468 423 V N 0.623 120.545 119.914 0.015 0.000 2.287 423 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 423 V C 2.837 178.947 176.094 0.027 0.000 1.053 423 V CA 2.275 64.615 62.300 0.068 0.000 1.027 423 V CB -0.473 31.365 31.823 0.025 0.000 0.646 423 V HN 0.534 nan 8.190 nan 0.000 0.447 424 K N -0.244 120.115 120.400 -0.068 0.000 2.217 424 K HA -0.049 4.270 4.320 -0.002 0.000 0.202 424 K C 1.572 178.067 176.600 -0.176 0.000 1.051 424 K CA 1.050 57.278 56.287 -0.098 0.000 0.952 424 K CB -0.439 31.996 32.500 -0.109 0.000 0.736 424 K HN 0.247 nan 8.250 nan 0.000 0.453 425 L N -0.875 120.123 121.223 -0.376 0.000 2.362 425 L HA -0.036 4.303 4.340 -0.002 0.000 0.219 425 L C 1.041 177.484 176.870 -0.713 0.000 1.134 425 L CA 1.284 55.648 54.840 -0.794 0.000 0.807 425 L CB -0.650 40.441 42.059 -1.613 0.000 0.927 425 L HN 0.288 nan 8.230 nan 0.000 0.447 426 W N -3.028 118.179 121.300 -0.155 0.000 3.008 426 W HA 0.238 4.897 4.660 -0.001 0.000 0.355 426 W C 0.252 176.881 176.519 0.183 0.000 1.095 426 W CA -0.243 57.126 57.345 0.040 0.000 1.738 426 W CB 0.798 30.290 29.460 0.054 0.000 1.091 426 W HN -0.098 nan 8.180 nan 0.000 0.574 427 Y N 0.000 120.379 120.300 0.132 0.000 2.660 427 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 427 Y CA 0.000 58.152 58.100 0.086 0.000 1.940 427 Y CB 0.000 38.520 38.460 0.100 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758