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 2ziz_1_D DATA FIRST_RESID 11 DATA SEQUENCE LTPDVRNGID FKIADLSLAD FGRKELRIAE HEMPGLMSLR REYAEVQPLK DATA SEQUENCE GARISGSLHM TVQTAVLIET LTALGAEVRW ASCNIFSTQD HAAAAVVVGP DATA SEQUENCE HGTPDEPKGV PVFAWKGETL EEYWWAAEQM LTWPDPDKPA NMILDDGGDA DATA SEQUENCE TMLVLRGMQY EKAGVVPPAE EDDPAEWKVF LNLLRTRFET DKDKWTKIAE DATA SEQUENCE SVKGVTEETT TGVLRLYQFA AAGDLAFPAI NVNDSVTKSK FDNKYGTRHS DATA SEQUENCE LIDGINRGTD ALIGGKKVLI CGYGDVGKGC AEAMKGQGAR VSVTEIDPIN DATA SEQUENCE ALQAMMEGFD VVTVEEAIGD ADIVVTATGN KDIIMLEHIK AMKDHAILGN DATA SEQUENCE IGHFDNEIDM AGLERSGATR VNVKPQVDLW TFGDTGRSII VLSEGRLLNL DATA SEQUENCE GNATGHPSFV MSNSFANQTI AQIELWTKND EYDNEVYRLP KHLDEKVARI DATA SEQUENCE HVEALGGHLT KLTKEQAEYL GVDVEGPYKP DHYRY 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.645 176.870 -0.376 0.000 1.165 11 L CA 0.000 54.481 54.840 -0.599 0.000 0.813 11 L CB 0.000 41.277 42.059 -1.303 0.000 0.961 12 T N -0.311 114.126 114.554 -0.195 0.000 2.886 12 T HA 0.669 5.014 4.350 -0.008 0.000 0.292 12 T C -2.856 171.947 174.700 0.172 0.000 1.012 12 T CA -1.966 60.166 62.100 0.054 0.000 0.982 12 T CB 1.859 70.724 68.868 -0.005 0.000 1.018 12 T HN 0.137 nan 8.240 nan 0.000 0.451 13 P HA 0.325 nan 4.420 nan 0.000 0.269 13 P C -0.470 176.817 177.300 -0.022 0.000 1.209 13 P CA -0.167 63.064 63.100 0.219 0.000 0.776 13 P CB 0.388 32.209 31.700 0.201 0.000 0.876 14 D N 0.070 120.317 120.400 -0.256 0.000 2.411 14 D HA 0.455 5.090 4.640 -0.008 0.000 0.251 14 D C -0.587 175.488 176.300 -0.375 0.000 1.201 14 D CA 0.121 53.817 54.000 -0.507 0.000 0.996 14 D CB 0.482 40.553 40.800 -1.215 0.000 1.101 14 D HN -0.047 nan 8.370 nan 0.000 0.504 15 V N 0.825 120.625 119.914 -0.189 0.000 2.739 15 V HA 0.381 4.497 4.120 -0.008 0.000 0.293 15 V C -0.879 175.319 176.094 0.174 0.000 1.199 15 V CA -0.948 61.392 62.300 0.066 0.000 0.931 15 V CB 1.524 33.378 31.823 0.050 0.000 1.052 15 V HN 0.409 nan 8.190 nan 0.000 0.441 16 R N 2.842 123.528 120.500 0.311 0.000 2.628 16 R HA 0.525 4.860 4.340 -0.008 0.000 0.288 16 R C 0.246 176.619 176.300 0.122 0.000 0.980 16 R CA -1.002 55.215 56.100 0.195 0.000 0.891 16 R CB 1.417 31.837 30.300 0.201 0.000 1.188 16 R HN 0.811 nan 8.270 nan 0.000 0.450 17 N N 0.558 119.303 118.700 0.075 0.000 2.693 17 N HA -0.258 4.478 4.740 -0.008 0.000 0.249 17 N C 0.708 176.246 175.510 0.047 0.000 1.119 17 N CA 1.836 54.915 53.050 0.048 0.000 0.717 17 N CB -0.636 37.868 38.487 0.028 0.000 1.071 17 N HN 1.118 nan 8.380 nan 0.000 0.555 18 G N -2.175 106.663 108.800 0.063 0.000 2.213 18 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.226 18 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.226 18 G C 0.092 175.035 174.900 0.071 0.000 0.992 18 G CA 0.086 45.221 45.100 0.058 0.000 0.632 18 G HN 0.405 nan 8.290 nan 0.000 0.511 19 I N 3.334 123.962 120.570 0.096 0.000 2.321 19 I HA 0.337 4.502 4.170 -0.008 0.000 0.291 19 I C -0.328 175.935 176.117 0.244 0.000 0.998 19 I CA -0.919 60.451 61.300 0.116 0.000 1.227 19 I CB 1.240 39.271 38.000 0.051 0.000 1.368 19 I HN 0.224 nan 8.210 nan 0.000 0.466 20 D N 7.371 127.881 120.400 0.183 0.000 2.304 20 D HA 0.384 5.019 4.640 -0.008 0.000 0.250 20 D C -0.499 175.921 176.300 0.200 0.000 1.107 20 D CA -0.163 53.961 54.000 0.206 0.000 0.885 20 D CB 1.218 42.147 40.800 0.215 0.000 1.192 20 D HN 0.298 nan 8.370 nan 0.000 0.436 21 F N -1.168 118.765 119.950 -0.028 0.000 2.824 21 F HA 0.797 5.320 4.527 -0.008 0.000 0.330 21 F C -1.066 174.804 175.800 0.116 0.000 1.175 21 F CA -1.563 56.283 58.000 -0.256 0.000 0.974 21 F CB 1.384 40.257 39.000 -0.213 0.000 1.430 21 F HN 0.250 nan 8.300 nan 0.000 0.507 22 K N 1.564 122.142 120.400 0.297 0.000 2.604 22 K HA 0.569 4.885 4.320 -0.008 0.000 0.313 22 K C -2.228 174.680 176.600 0.514 0.000 1.206 22 K CA -0.183 56.331 56.287 0.377 0.000 1.059 22 K CB 0.657 33.547 32.500 0.649 0.000 1.363 22 K HN 0.941 nan 8.250 nan 0.000 0.494 23 I N 0.742 121.537 120.570 0.375 0.000 2.802 23 I HA 0.774 4.939 4.170 -0.008 0.000 0.298 23 I C 1.139 177.385 176.117 0.214 0.000 1.176 23 I CA -0.863 60.679 61.300 0.404 0.000 1.025 23 I CB 1.992 40.186 38.000 0.323 0.000 1.243 23 I HN 0.384 nan 8.210 nan 0.000 0.424 24 A N 2.902 125.871 122.820 0.248 0.000 1.879 24 A HA -0.230 4.086 4.320 -0.008 0.000 0.222 24 A C 0.743 178.366 177.584 0.066 0.000 1.368 24 A CA 2.710 54.814 52.037 0.111 0.000 0.707 24 A CB -0.700 18.427 19.000 0.212 0.000 0.846 24 A HN 1.011 nan 8.150 nan 0.000 0.468 25 D N -3.797 116.673 120.400 0.116 0.000 2.931 25 D HA 0.444 5.079 4.640 -0.008 0.000 0.215 25 D C -0.120 176.241 176.300 0.101 0.000 1.297 25 D CA -0.561 53.496 54.000 0.096 0.000 0.892 25 D CB 0.604 41.453 40.800 0.082 0.000 1.642 25 D HN -0.055 nan 8.370 nan 0.000 0.560 26 L N 2.313 123.591 121.223 0.092 0.000 2.446 26 L HA 0.068 4.403 4.340 -0.008 0.000 0.219 26 L C 2.293 179.190 176.870 0.046 0.000 1.116 26 L CA 0.960 55.834 54.840 0.056 0.000 0.844 26 L CB -0.292 41.792 42.059 0.041 0.000 0.970 26 L HN 0.540 nan 8.230 nan 0.000 0.457 27 S N -0.571 115.163 115.700 0.057 0.000 2.465 27 S HA -0.152 4.314 4.470 -0.008 0.000 0.241 27 S C 1.562 176.206 174.600 0.072 0.000 1.000 27 S CA 0.953 59.185 58.200 0.053 0.000 0.964 27 S CB -0.601 62.626 63.200 0.046 0.000 0.763 27 S HN 0.412 nan 8.310 nan 0.000 0.512 28 L N 0.752 122.033 121.223 0.096 0.000 2.629 28 L HA 0.358 4.693 4.340 -0.008 0.000 0.230 28 L C 2.314 179.268 176.870 0.140 0.000 1.151 28 L CA 0.285 55.220 54.840 0.159 0.000 0.924 28 L CB -0.398 41.788 42.059 0.211 0.000 1.137 28 L HN 0.345 nan 8.230 nan 0.000 0.457 29 A N -0.294 122.566 122.820 0.067 0.000 2.015 29 A HA -0.176 4.139 4.320 -0.008 0.000 0.219 29 A C 1.872 179.483 177.584 0.044 0.000 1.163 29 A CA 1.508 53.556 52.037 0.019 0.000 0.646 29 A CB -0.178 18.809 19.000 -0.021 0.000 0.806 29 A HN 0.321 nan 8.150 nan 0.000 0.448 30 D N -0.874 119.581 120.400 0.092 0.000 2.084 30 D HA -0.101 4.534 4.640 -0.008 0.000 0.199 30 D C 1.638 178.046 176.300 0.181 0.000 0.981 30 D CA 1.098 55.162 54.000 0.106 0.000 0.841 30 D CB -0.607 40.251 40.800 0.096 0.000 0.997 30 D HN 0.326 nan 8.370 nan 0.000 0.454 31 F N 2.095 122.080 119.950 0.058 0.000 2.085 31 F HA -0.215 4.308 4.527 -0.008 0.000 0.299 31 F C 2.195 178.112 175.800 0.196 0.000 1.096 31 F CA 2.058 60.116 58.000 0.098 0.000 1.227 31 F CB -0.914 38.125 39.000 0.065 0.000 0.983 31 F HN -0.014 nan 8.300 nan 0.000 0.482 32 G N -0.378 108.449 108.800 0.046 0.000 2.491 32 G HA2 -0.376 3.579 3.960 -0.008 0.000 0.218 32 G HA3 -0.376 3.579 3.960 -0.008 0.000 0.218 32 G C 1.766 176.572 174.900 -0.156 0.000 1.180 32 G CA 1.103 46.100 45.100 -0.172 0.000 0.774 32 G HN 0.371 nan 8.290 nan 0.000 0.562 33 R N 0.844 121.303 120.500 -0.068 0.000 2.073 33 R HA 0.046 4.382 4.340 -0.008 0.000 0.234 33 R C 2.468 178.732 176.300 -0.060 0.000 1.134 33 R CA 1.735 57.788 56.100 -0.078 0.000 0.952 33 R CB -0.588 29.680 30.300 -0.053 0.000 0.850 33 R HN 0.359 nan 8.270 nan 0.000 0.433 34 K N 0.347 120.748 120.400 0.000 0.000 2.000 34 K HA -0.228 4.087 4.320 -0.008 0.000 0.218 34 K C 2.135 178.731 176.600 -0.007 0.000 1.053 34 K CA 2.290 58.596 56.287 0.032 0.000 0.946 34 K CB -0.286 32.291 32.500 0.128 0.000 0.723 34 K HN 0.346 nan 8.250 nan 0.000 0.446 35 E N 0.421 120.589 120.200 -0.054 0.000 2.153 35 E HA -0.186 4.160 4.350 -0.008 0.000 0.194 35 E C 2.074 178.612 176.600 -0.103 0.000 0.988 35 E CA 0.756 57.109 56.400 -0.078 0.000 0.811 35 E CB -0.012 29.589 29.700 -0.165 0.000 0.746 35 E HN 0.115 nan 8.360 nan 0.000 0.466 36 L N 0.594 121.729 121.223 -0.147 0.000 2.083 36 L HA -0.189 4.147 4.340 -0.008 0.000 0.209 36 L C 2.231 179.021 176.870 -0.133 0.000 1.083 36 L CA 1.620 56.371 54.840 -0.148 0.000 0.752 36 L CB -0.152 41.802 42.059 -0.175 0.000 0.899 36 L HN -0.030 nan 8.230 nan 0.000 0.433 37 R N -1.026 119.402 120.500 -0.119 0.000 2.193 37 R HA 0.015 4.351 4.340 -0.008 0.000 0.213 37 R C 2.171 178.372 176.300 -0.165 0.000 1.055 37 R CA 0.832 56.836 56.100 -0.160 0.000 0.995 37 R CB -0.244 29.990 30.300 -0.111 0.000 0.893 37 R HN 0.330 nan 8.270 nan 0.000 0.459 38 I N 0.602 121.146 120.570 -0.043 0.000 2.202 38 I HA -0.214 3.952 4.170 -0.008 0.000 0.242 38 I C 2.560 178.684 176.117 0.011 0.000 1.091 38 I CA 1.102 62.425 61.300 0.038 0.000 1.368 38 I CB -0.566 37.472 38.000 0.064 0.000 1.058 38 I HN 0.175 nan 8.210 nan 0.000 0.410 39 A N 0.978 123.779 122.820 -0.032 0.000 1.859 39 A HA -0.289 4.027 4.320 -0.008 0.000 0.217 39 A C 2.172 179.728 177.584 -0.048 0.000 1.198 39 A CA 2.116 54.136 52.037 -0.028 0.000 0.629 39 A CB -0.907 18.061 19.000 -0.054 0.000 0.830 39 A HN 0.433 nan 8.150 nan 0.000 0.446 40 E N -1.092 119.033 120.200 -0.124 0.000 2.164 40 E HA -0.320 4.025 4.350 -0.008 0.000 0.206 40 E C 1.740 178.259 176.600 -0.135 0.000 1.032 40 E CA 2.084 58.381 56.400 -0.172 0.000 0.832 40 E CB -0.397 29.136 29.700 -0.279 0.000 0.742 40 E HN 0.884 nan 8.360 nan 0.000 0.460 41 H N -0.629 118.444 119.070 0.006 0.000 2.491 41 H HA 0.005 4.556 4.556 -0.008 0.000 0.290 41 H C 1.245 176.605 175.328 0.053 0.000 1.050 41 H CA 0.536 56.598 56.048 0.023 0.000 1.309 41 H CB 0.336 30.116 29.762 0.030 0.000 1.392 41 H HN 0.021 nan 8.280 nan 0.000 0.554 42 E N 0.183 120.475 120.200 0.155 0.000 2.465 42 E HA 0.117 4.462 4.350 -0.008 0.000 0.195 42 E C -0.098 176.522 176.600 0.033 0.000 1.028 42 E CA 0.193 56.705 56.400 0.188 0.000 0.899 42 E CB 0.585 30.396 29.700 0.185 0.000 1.032 42 E HN 0.545 nan 8.360 nan 0.000 0.468 43 M N 1.134 120.713 119.600 -0.035 0.000 3.124 43 M HA 0.177 4.652 4.480 -0.008 0.000 0.298 43 M C -1.963 174.267 176.300 -0.116 0.000 1.403 43 M CA -1.288 53.955 55.300 -0.094 0.000 0.651 43 M CB 1.505 34.085 32.600 -0.034 0.000 1.412 43 M HN -0.221 nan 8.290 nan 0.000 0.477 44 P HA -0.075 nan 4.420 nan 0.000 0.222 44 P C 1.399 178.547 177.300 -0.254 0.000 1.147 44 P CA 1.329 64.302 63.100 -0.211 0.000 0.790 44 P CB 0.112 31.651 31.700 -0.269 0.000 0.780 45 G N 0.522 109.142 108.800 -0.301 0.000 2.418 45 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.217 45 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.217 45 G C 1.637 176.509 174.900 -0.046 0.000 1.158 45 G CA 0.406 45.409 45.100 -0.162 0.000 0.771 45 G HN 0.226 nan 8.290 nan 0.000 0.545 46 L N -0.201 121.008 121.223 -0.024 0.000 2.023 46 L HA -0.031 4.304 4.340 -0.008 0.000 0.205 46 L C 3.090 179.941 176.870 -0.033 0.000 1.073 46 L CA 0.582 55.412 54.840 -0.017 0.000 0.745 46 L CB -0.418 41.642 42.059 0.000 0.000 0.900 46 L HN 0.104 nan 8.230 nan 0.000 0.435 47 M N -0.031 119.542 119.600 -0.044 0.000 2.110 47 M HA -0.268 4.207 4.480 -0.008 0.000 0.257 47 M C 2.649 178.940 176.300 -0.016 0.000 1.071 47 M CA 2.200 57.480 55.300 -0.033 0.000 1.096 47 M CB -1.752 30.829 32.600 -0.032 0.000 1.300 47 M HN 0.332 nan 8.290 nan 0.000 0.411 48 S N 0.185 115.867 115.700 -0.029 0.000 2.400 48 S HA -0.197 4.268 4.470 -0.008 0.000 0.234 48 S C 2.034 176.665 174.600 0.051 0.000 1.049 48 S CA 1.581 59.779 58.200 -0.002 0.000 1.039 48 S CB -0.303 62.879 63.200 -0.030 0.000 0.856 48 S HN 0.491 nan 8.310 nan 0.000 0.465 49 L N 0.249 121.495 121.223 0.039 0.000 2.095 49 L HA 0.071 4.407 4.340 -0.008 0.000 0.204 49 L C 3.022 179.946 176.870 0.091 0.000 1.080 49 L CA 1.051 55.933 54.840 0.069 0.000 0.759 49 L CB -0.382 41.655 42.059 -0.036 0.000 0.914 49 L HN 0.267 nan 8.230 nan 0.000 0.439 50 R N -0.178 120.343 120.500 0.035 0.000 2.103 50 R HA -0.188 4.148 4.340 -0.008 0.000 0.242 50 R C 2.426 178.766 176.300 0.065 0.000 1.142 50 R CA 1.611 57.732 56.100 0.034 0.000 0.960 50 R CB -0.262 30.037 30.300 -0.002 0.000 0.858 50 R HN 0.392 nan 8.270 nan 0.000 0.439 51 R N 0.149 120.686 120.500 0.061 0.000 2.055 51 R HA -0.109 4.226 4.340 -0.008 0.000 0.228 51 R C 2.291 178.635 176.300 0.074 0.000 1.143 51 R CA 1.243 57.376 56.100 0.054 0.000 0.945 51 R CB -0.421 29.899 30.300 0.034 0.000 0.841 51 R HN 0.299 nan 8.270 nan 0.000 0.429 52 E N 0.258 120.525 120.200 0.112 0.000 2.114 52 E HA -0.212 4.134 4.350 -0.008 0.000 0.199 52 E C 0.579 177.165 176.600 -0.023 0.000 1.008 52 E CA 1.459 57.894 56.400 0.058 0.000 0.810 52 E CB 0.059 29.841 29.700 0.137 0.000 0.739 52 E HN 0.356 nan 8.360 nan 0.000 0.456 53 Y N -1.042 119.263 120.300 0.010 0.000 2.658 53 Y HA 0.377 4.922 4.550 -0.008 0.000 0.276 53 Y C 1.249 177.155 175.900 0.011 0.000 1.167 53 Y CA 0.046 58.155 58.100 0.015 0.000 1.230 53 Y CB 0.042 38.514 38.460 0.020 0.000 1.144 53 Y HN 0.106 nan 8.280 nan 0.000 0.529 54 A N 0.319 123.207 122.820 0.113 0.000 1.835 54 A HA -0.195 4.121 4.320 -0.008 0.000 0.215 54 A C 2.150 179.765 177.584 0.051 0.000 1.199 54 A CA 1.835 53.914 52.037 0.069 0.000 0.615 54 A CB -0.439 18.588 19.000 0.045 0.000 0.838 54 A HN 0.434 nan 8.150 nan 0.000 0.444 55 E N -0.436 119.782 120.200 0.030 0.000 2.118 55 E HA -0.145 4.200 4.350 -0.008 0.000 0.195 55 E C 1.965 178.583 176.600 0.031 0.000 0.992 55 E CA 1.569 57.982 56.400 0.021 0.000 0.804 55 E CB -0.205 29.498 29.700 0.005 0.000 0.741 55 E HN 0.450 nan 8.360 nan 0.000 0.458 56 V N 0.463 120.401 119.914 0.040 0.000 2.667 56 V HA -0.154 3.961 4.120 -0.008 0.000 0.252 56 V C 0.565 176.712 176.094 0.089 0.000 1.065 56 V CA 0.565 62.898 62.300 0.054 0.000 1.083 56 V CB -0.425 31.423 31.823 0.042 0.000 0.692 56 V HN 0.293 nan 8.190 nan 0.000 0.468 57 Q N -1.488 118.373 119.800 0.101 0.000 2.439 57 Q HA -0.216 4.120 4.340 -0.008 0.000 0.361 57 Q C -1.555 174.521 176.000 0.127 0.000 1.408 57 Q CA 0.934 56.794 55.803 0.095 0.000 1.052 57 Q CB -1.491 27.286 28.738 0.065 0.000 1.233 57 Q HN 0.492 nan 8.270 nan 0.000 0.347 58 P HA -0.121 nan 4.420 nan 0.000 0.220 58 P C 1.092 178.538 177.300 0.243 0.000 1.148 58 P CA 1.040 64.270 63.100 0.218 0.000 0.803 58 P CB 0.176 32.023 31.700 0.245 0.000 0.782 59 L N -1.205 120.081 121.223 0.105 0.000 2.791 59 L HA 0.183 4.519 4.340 -0.008 0.000 0.239 59 L C 1.039 177.845 176.870 -0.108 0.000 1.203 59 L CA -0.434 54.353 54.840 -0.088 0.000 1.002 59 L CB -0.438 41.500 42.059 -0.201 0.000 1.295 59 L HN -0.101 nan 8.230 nan 0.000 0.504 60 K N 1.424 121.880 120.400 0.093 0.000 2.453 60 K HA 0.127 4.443 4.320 -0.008 0.000 0.280 60 K C 1.178 177.873 176.600 0.158 0.000 1.045 60 K CA 1.099 57.441 56.287 0.092 0.000 1.059 60 K CB 0.449 33.020 32.500 0.118 0.000 0.901 60 K HN 0.337 nan 8.250 nan 0.000 0.475 61 G N 2.460 111.279 108.800 0.032 0.000 2.284 61 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.247 61 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.247 61 G C 0.191 174.983 174.900 -0.181 0.000 1.012 61 G CA 0.145 45.277 45.100 0.054 0.000 0.618 61 G HN 0.955 nan 8.290 nan 0.000 0.521 62 A N 0.594 123.004 122.820 -0.684 0.000 2.511 62 A HA 0.598 4.913 4.320 -0.008 0.000 0.242 62 A C 0.711 177.867 177.584 -0.713 0.000 1.069 62 A CA 0.627 51.824 52.037 -1.400 0.000 0.763 62 A CB 0.106 17.989 19.000 -1.862 0.000 1.001 62 A HN 0.549 nan 8.150 nan 0.000 0.498 63 R N 2.357 122.427 120.500 -0.716 0.000 2.358 63 R HA 0.422 4.757 4.340 -0.008 0.000 0.309 63 R C -1.279 174.764 176.300 -0.428 0.000 1.026 63 R CA -0.129 55.506 56.100 -0.776 0.000 0.909 63 R CB 1.145 30.557 30.300 -1.481 0.000 1.153 63 R HN 0.704 nan 8.270 nan 0.000 0.515 64 I N 1.390 121.996 120.570 0.060 0.000 2.321 64 I HA 0.179 4.344 4.170 -0.008 0.000 0.291 64 I C 0.256 176.553 176.117 0.300 0.000 0.998 64 I CA -0.333 61.025 61.300 0.097 0.000 1.227 64 I CB 2.006 40.001 38.000 -0.007 0.000 1.368 64 I HN 0.380 nan 8.210 nan 0.000 0.466 65 S N 4.831 120.629 115.700 0.164 0.000 2.835 65 S HA 0.332 4.798 4.470 -0.008 0.000 0.286 65 S C 0.463 174.882 174.600 -0.301 0.000 1.194 65 S CA -0.598 57.623 58.200 0.035 0.000 1.031 65 S CB 0.448 63.743 63.200 0.158 0.000 1.216 65 S HN 0.807 nan 8.310 nan 0.000 0.502 66 G N 1.521 109.902 108.800 -0.698 0.000 2.364 66 G HA2 0.341 4.296 3.960 -0.008 0.000 0.267 66 G HA3 0.341 4.296 3.960 -0.008 0.000 0.267 66 G C -0.112 173.879 174.900 -1.515 0.000 1.233 66 G CA -0.315 43.825 45.100 -1.600 0.000 0.885 66 G HN 0.518 nan 8.290 nan 0.000 0.490 67 S N 1.980 117.153 115.700 -0.878 0.000 2.269 67 S HA 0.507 4.973 4.470 -0.008 0.000 0.194 67 S C -0.811 173.599 174.600 -0.317 0.000 1.547 67 S CA -0.678 57.200 58.200 -0.535 0.000 1.186 67 S CB -0.347 62.680 63.200 -0.288 0.000 1.069 67 S HN 0.959 nan 8.310 nan 0.000 0.473 68 L N 3.716 124.839 121.223 -0.167 0.000 2.611 68 L HA 0.492 4.828 4.340 -0.008 0.000 0.260 68 L C -0.819 176.232 176.870 0.301 0.000 0.924 68 L CA -0.312 54.562 54.840 0.056 0.000 0.901 68 L CB 0.999 43.170 42.059 0.187 0.000 1.369 68 L HN 0.488 nan 8.230 nan 0.000 0.415 69 H N 4.074 123.299 119.070 0.259 0.000 3.050 69 H HA -0.153 4.398 4.556 -0.008 0.000 0.241 69 H C 0.224 175.674 175.328 0.203 0.000 0.757 69 H CA 0.961 57.130 56.048 0.202 0.000 1.477 69 H CB 0.150 29.998 29.762 0.142 0.000 1.313 69 H HN 0.709 nan 8.280 nan 0.000 0.480 70 M N 4.555 124.320 119.600 0.275 0.000 3.237 70 M HA 0.067 4.542 4.480 -0.008 0.000 0.266 70 M C -0.004 176.328 176.300 0.052 0.000 1.456 70 M CA -0.267 55.110 55.300 0.129 0.000 1.593 70 M CB -0.686 32.008 32.600 0.158 0.000 1.129 70 M HN 0.638 nan 8.290 nan 0.000 0.547 71 T N -1.486 113.085 114.554 0.028 0.000 2.938 71 T HA 0.467 4.812 4.350 -0.008 0.000 0.285 71 T C 0.997 175.644 174.700 -0.089 0.000 1.028 71 T CA -0.994 61.109 62.100 0.004 0.000 1.005 71 T CB 1.026 69.940 68.868 0.076 0.000 1.157 71 T HN 0.067 nan 8.240 nan 0.000 0.550 72 V N 1.434 121.274 119.914 -0.123 0.000 2.828 72 V HA -0.154 3.961 4.120 -0.008 0.000 0.260 72 V C 2.437 178.485 176.094 -0.077 0.000 1.101 72 V CA 1.862 64.062 62.300 -0.166 0.000 1.123 72 V CB -1.098 30.617 31.823 -0.179 0.000 0.704 72 V HN 0.791 nan 8.190 nan 0.000 0.493 73 Q N -1.194 118.625 119.800 0.033 0.000 2.226 73 Q HA -0.029 4.306 4.340 -0.008 0.000 0.199 73 Q C 2.322 178.499 176.000 0.295 0.000 0.945 73 Q CA 1.453 57.368 55.803 0.186 0.000 0.861 73 Q CB -0.672 28.192 28.738 0.211 0.000 0.953 73 Q HN 0.500 nan 8.270 nan 0.000 0.490 74 T N 1.032 115.684 114.554 0.164 0.000 2.759 74 T HA -0.172 4.173 4.350 -0.008 0.000 0.269 74 T C 1.869 176.247 174.700 -0.537 0.000 1.042 74 T CA 1.303 63.196 62.100 -0.344 0.000 1.140 74 T CB -0.429 68.280 68.868 -0.265 0.000 0.864 74 T HN 0.409 nan 8.240 nan 0.000 0.455 75 A N 0.842 123.439 122.820 -0.371 0.000 1.908 75 A HA -0.083 4.232 4.320 -0.008 0.000 0.218 75 A C 2.527 179.922 177.584 -0.316 0.000 1.181 75 A CA 1.518 53.328 52.037 -0.379 0.000 0.627 75 A CB -0.901 17.923 19.000 -0.293 0.000 0.818 75 A HN 0.395 nan 8.150 nan 0.000 0.445 76 V N -0.400 119.384 119.914 -0.218 0.000 2.591 76 V HA -0.152 3.963 4.120 -0.008 0.000 0.249 76 V C 2.405 178.393 176.094 -0.178 0.000 1.053 76 V CA 1.573 63.778 62.300 -0.159 0.000 1.068 76 V CB -0.608 31.166 31.823 -0.081 0.000 0.689 76 V HN 0.609 nan 8.190 nan 0.000 0.462 77 L N -0.004 121.061 121.223 -0.263 0.000 2.093 77 L HA -0.081 4.254 4.340 -0.008 0.000 0.208 77 L C 2.077 178.715 176.870 -0.387 0.000 1.085 77 L CA 1.859 56.472 54.840 -0.380 0.000 0.755 77 L CB -0.411 41.127 42.059 -0.869 0.000 0.904 77 L HN 0.204 nan 8.230 nan 0.000 0.435 78 I N -0.440 119.836 120.570 -0.490 0.000 2.193 78 I HA -0.232 3.934 4.170 -0.008 0.000 0.240 78 I C 2.218 178.184 176.117 -0.252 0.000 1.084 78 I CA 1.328 62.366 61.300 -0.436 0.000 1.365 78 I CB -0.329 37.312 38.000 -0.598 0.000 1.064 78 I HN 0.274 nan 8.210 nan 0.000 0.410 79 E N 0.065 120.124 120.200 -0.235 0.000 2.401 79 E HA -0.148 4.197 4.350 -0.008 0.000 0.199 79 E C 1.871 178.391 176.600 -0.132 0.000 1.023 79 E CA 1.141 57.440 56.400 -0.168 0.000 0.859 79 E CB -0.067 29.531 29.700 -0.170 0.000 0.780 79 E HN 0.494 nan 8.360 nan 0.000 0.523 80 T N 0.925 115.393 114.554 -0.142 0.000 2.809 80 T HA -0.007 4.338 4.350 -0.008 0.000 0.260 80 T C 1.873 176.514 174.700 -0.098 0.000 1.039 80 T CA 0.488 62.524 62.100 -0.108 0.000 1.141 80 T CB -0.000 68.805 68.868 -0.105 0.000 0.869 80 T HN 0.108 nan 8.240 nan 0.000 0.437 81 L N 1.491 122.645 121.223 -0.115 0.000 2.141 81 L HA -0.071 4.265 4.340 -0.008 0.000 0.209 81 L C 2.989 179.813 176.870 -0.076 0.000 1.094 81 L CA 1.439 56.223 54.840 -0.094 0.000 0.763 81 L CB -0.871 41.143 42.059 -0.076 0.000 0.908 81 L HN 0.462 nan 8.230 nan 0.000 0.437 82 T N -3.436 111.074 114.554 -0.073 0.000 2.978 82 T HA 0.024 4.370 4.350 -0.008 0.000 0.262 82 T C 1.921 176.597 174.700 -0.040 0.000 1.063 82 T CA 0.649 62.718 62.100 -0.052 0.000 1.140 82 T CB -0.143 68.694 68.868 -0.052 0.000 0.886 82 T HN 0.242 nan 8.240 nan 0.000 0.470 83 A N 1.406 124.199 122.820 -0.045 0.000 2.070 83 A HA 0.266 4.581 4.320 -0.008 0.000 0.220 83 A C 2.236 179.816 177.584 -0.005 0.000 1.159 83 A CA 0.870 52.893 52.037 -0.024 0.000 0.656 83 A CB -0.713 18.270 19.000 -0.028 0.000 0.800 83 A HN 0.581 nan 8.150 nan 0.000 0.453 84 L N -1.769 119.443 121.223 -0.018 0.000 2.607 84 L HA 0.237 4.572 4.340 -0.008 0.000 0.228 84 L C 1.421 178.288 176.870 -0.006 0.000 1.123 84 L CA 0.634 55.474 54.840 -0.000 0.000 0.890 84 L CB -0.040 41.999 42.059 -0.032 0.000 1.103 84 L HN 0.581 nan 8.230 nan 0.000 0.468 85 G N 0.356 109.143 108.800 -0.023 0.000 2.135 85 G HA2 -0.129 3.826 3.960 -0.008 0.000 0.183 85 G HA3 -0.129 3.826 3.960 -0.008 0.000 0.183 85 G C 0.148 175.010 174.900 -0.064 0.000 1.004 85 G CA -0.060 45.027 45.100 -0.022 0.000 0.677 85 G HN 0.426 nan 8.290 nan 0.000 0.512 86 A N -0.401 122.366 122.820 -0.090 0.000 2.281 86 A HA 0.856 5.171 4.320 -0.008 0.000 0.329 86 A C 0.059 177.617 177.584 -0.042 0.000 1.122 86 A CA -0.423 51.534 52.037 -0.135 0.000 0.850 86 A CB 0.870 19.754 19.000 -0.193 0.000 1.207 86 A HN 0.384 nan 8.150 nan 0.000 0.495 87 E N -0.051 120.146 120.200 -0.006 0.000 2.156 87 E HA 0.469 4.814 4.350 -0.008 0.000 0.279 87 E C -0.668 176.133 176.600 0.335 0.000 0.965 87 E CA -0.665 55.840 56.400 0.176 0.000 0.789 87 E CB 1.894 31.748 29.700 0.257 0.000 1.098 87 E HN 0.589 nan 8.360 nan 0.000 0.397 88 V N 0.594 120.660 119.914 0.254 0.000 2.628 88 V HA 0.645 4.761 4.120 -0.008 0.000 0.306 88 V C -0.521 175.614 176.094 0.070 0.000 1.045 88 V CA -0.967 61.480 62.300 0.246 0.000 0.905 88 V CB 1.723 33.676 31.823 0.218 0.000 0.997 88 V HN 0.606 nan 8.190 nan 0.000 0.436 89 R N 4.260 124.764 120.500 0.006 0.000 2.451 89 R HA 0.441 4.777 4.340 -0.008 0.000 0.307 89 R C -1.360 174.957 176.300 0.028 0.000 0.965 89 R CA -0.391 55.622 56.100 -0.146 0.000 0.865 89 R CB 1.892 31.871 30.300 -0.535 0.000 1.174 89 R HN 0.877 nan 8.270 nan 0.000 0.455 90 W N 1.985 123.226 121.300 -0.099 0.000 2.578 90 W HA 0.704 5.359 4.660 -0.008 0.000 0.346 90 W C -1.021 175.506 176.519 0.014 0.000 1.075 90 W CA -0.416 56.893 57.345 -0.061 0.000 1.233 90 W CB 2.174 31.572 29.460 -0.103 0.000 1.358 90 W HN 0.589 nan 8.180 nan 0.000 0.574 91 A N 2.394 125.125 122.820 -0.147 0.000 2.549 91 A HA 0.447 4.763 4.320 -0.008 0.000 0.297 91 A C -0.876 176.715 177.584 0.012 0.000 1.061 91 A CA -0.495 51.543 52.037 0.002 0.000 0.690 91 A CB 1.662 20.584 19.000 -0.131 0.000 1.287 91 A HN 0.369 nan 8.150 nan 0.000 0.402 92 S N -0.319 115.443 115.700 0.103 0.000 2.560 92 S HA 0.200 4.666 4.470 -0.008 0.000 0.284 92 S C 1.186 175.812 174.600 0.045 0.000 1.327 92 S CA 0.190 58.459 58.200 0.116 0.000 1.055 92 S CB -0.029 63.253 63.200 0.138 0.000 0.868 92 S HN 1.715 nan 8.310 nan 0.000 0.506 93 C N 4.146 123.459 119.300 0.021 0.000 2.614 93 C HA 0.499 4.955 4.460 -0.008 0.000 0.299 93 C C 0.424 175.494 174.990 0.134 0.000 1.293 93 C CA -0.948 58.112 59.018 0.070 0.000 1.713 93 C CB -2.067 25.596 27.740 -0.128 0.000 1.890 93 C HN 0.753 nan 8.230 nan 0.000 0.602 94 N N 0.564 119.353 118.700 0.148 0.000 2.405 94 N HA 0.288 5.024 4.740 -0.008 0.000 0.274 94 N C 0.550 175.971 175.510 -0.149 0.000 1.170 94 N CA -0.350 52.657 53.050 -0.072 0.000 0.848 94 N CB 1.623 40.176 38.487 0.109 0.000 1.629 94 N HN 0.333 nan 8.380 nan 0.000 0.481 95 I N -0.783 119.512 120.570 -0.457 0.000 2.493 95 I HA 0.038 4.204 4.170 -0.008 0.000 0.254 95 I C 0.205 176.121 176.117 -0.335 0.000 1.160 95 I CA 1.225 62.227 61.300 -0.496 0.000 1.445 95 I CB -0.188 37.382 38.000 -0.716 0.000 1.086 95 I HN 0.230 nan 8.210 nan 0.000 0.433 96 F N 1.043 120.985 119.950 -0.015 0.000 2.682 96 F HA 0.269 4.791 4.527 -0.008 0.000 0.308 96 F C 2.272 178.088 175.800 0.027 0.000 1.093 96 F CA -0.136 57.873 58.000 0.014 0.000 1.244 96 F CB -0.454 38.553 39.000 0.012 0.000 1.052 96 F HN 0.151 nan 8.300 nan 0.000 0.573 97 S N -1.944 113.859 115.700 0.172 0.000 2.524 97 S HA 0.067 4.533 4.470 -0.008 0.000 0.216 97 S C 0.859 175.542 174.600 0.137 0.000 0.987 97 S CA -0.049 58.219 58.200 0.114 0.000 0.909 97 S CB -0.778 62.450 63.200 0.047 0.000 0.781 97 S HN 0.068 nan 8.310 nan 0.000 0.521 98 T N 3.665 118.313 114.554 0.158 0.000 2.916 98 T HA 0.182 4.528 4.350 -0.008 0.000 0.303 98 T C -0.314 174.481 174.700 0.158 0.000 1.025 98 T CA 0.067 62.259 62.100 0.154 0.000 1.142 98 T CB 0.612 69.569 68.868 0.149 0.000 0.947 98 T HN 0.443 nan 8.240 nan 0.000 0.544 99 Q N 2.522 122.399 119.800 0.129 0.000 2.340 99 Q HA 0.223 4.559 4.340 -0.008 0.000 0.259 99 Q C 0.134 176.237 176.000 0.171 0.000 0.964 99 Q CA -0.773 55.130 55.803 0.166 0.000 0.900 99 Q CB 1.360 30.163 28.738 0.107 0.000 1.228 99 Q HN 0.548 nan 8.270 nan 0.000 0.449 100 D N 1.369 121.926 120.400 0.261 0.000 2.219 100 D HA -0.162 4.474 4.640 -0.008 0.000 0.205 100 D C 1.672 178.104 176.300 0.220 0.000 0.970 100 D CA 1.246 55.389 54.000 0.240 0.000 0.851 100 D CB 0.212 41.164 40.800 0.253 0.000 0.943 100 D HN 0.658 nan 8.370 nan 0.000 0.488 101 H N 0.233 119.339 119.070 0.061 0.000 2.495 101 H HA 0.205 4.756 4.556 -0.008 0.000 0.287 101 H C 1.674 176.952 175.328 -0.083 0.000 1.033 101 H CA 1.160 57.208 56.048 -0.001 0.000 1.307 101 H CB -0.376 29.360 29.762 -0.043 0.000 1.401 101 H HN 0.045 nan 8.280 nan 0.000 0.555 102 A N 1.526 124.078 122.820 -0.447 0.000 1.935 102 A HA 0.308 4.624 4.320 -0.008 0.000 0.214 102 A C 2.736 180.202 177.584 -0.197 0.000 1.178 102 A CA 1.184 52.990 52.037 -0.385 0.000 0.640 102 A CB -0.791 17.967 19.000 -0.404 0.000 0.825 102 A HN 0.541 nan 8.150 nan 0.000 0.447 103 A N 0.401 123.168 122.820 -0.088 0.000 1.892 103 A HA 0.043 4.358 4.320 -0.008 0.000 0.218 103 A C 2.498 180.041 177.584 -0.067 0.000 1.188 103 A CA 2.365 54.382 52.037 -0.033 0.000 0.631 103 A CB -1.084 17.968 19.000 0.087 0.000 0.822 103 A HN 1.061 nan 8.150 nan 0.000 0.447 104 A N -0.378 122.417 122.820 -0.042 0.000 1.877 104 A HA 0.143 4.458 4.320 -0.008 0.000 0.216 104 A C 2.515 180.027 177.584 -0.120 0.000 1.186 104 A CA 2.281 54.282 52.037 -0.060 0.000 0.620 104 A CB -1.017 17.991 19.000 0.013 0.000 0.822 104 A HN 1.126 nan 8.150 nan 0.000 0.443 105 A N -0.767 121.975 122.820 -0.130 0.000 1.929 105 A HA 0.088 4.404 4.320 -0.008 0.000 0.216 105 A C 2.193 179.671 177.584 -0.177 0.000 1.176 105 A CA 1.560 53.508 52.037 -0.148 0.000 0.628 105 A CB -0.774 18.125 19.000 -0.168 0.000 0.816 105 A HN 0.367 nan 8.150 nan 0.000 0.444 106 V N -0.333 119.463 119.914 -0.197 0.000 2.343 106 V HA -0.212 3.904 4.120 -0.008 0.000 0.247 106 V C 2.558 178.527 176.094 -0.207 0.000 1.051 106 V CA 1.925 64.098 62.300 -0.213 0.000 1.036 106 V CB -0.694 30.982 31.823 -0.245 0.000 0.654 106 V HN 0.370 nan 8.190 nan 0.000 0.451 107 V N -0.379 119.395 119.914 -0.233 0.000 2.307 107 V HA -0.203 3.912 4.120 -0.008 0.000 0.245 107 V C 2.385 178.303 176.094 -0.294 0.000 1.045 107 V CA 1.914 64.024 62.300 -0.318 0.000 1.024 107 V CB -0.368 31.151 31.823 -0.506 0.000 0.651 107 V HN 0.392 nan 8.190 nan 0.000 0.449 108 V N -0.493 119.275 119.914 -0.244 0.000 2.270 108 V HA 0.236 4.351 4.120 -0.008 0.000 0.245 108 V C 1.188 177.203 176.094 -0.132 0.000 1.043 108 V CA 1.584 63.778 62.300 -0.177 0.000 1.014 108 V CB -1.136 30.607 31.823 -0.134 0.000 0.645 108 V HN 0.833 nan 8.190 nan 0.000 0.447 109 G N -0.567 108.150 108.800 -0.139 0.000 2.555 109 G HA2 -0.079 3.876 3.960 -0.008 0.000 0.686 109 G HA3 -0.079 3.876 3.960 -0.008 0.000 0.686 109 G C -2.100 172.707 174.900 -0.155 0.000 1.275 109 G CA -0.161 44.858 45.100 -0.135 0.000 0.871 109 G HN 0.158 nan 8.290 nan 0.000 0.603 110 P HA -0.022 nan 4.420 nan 0.000 0.228 110 P C 0.578 177.611 177.300 -0.445 0.000 1.151 110 P CA 1.464 64.327 63.100 -0.396 0.000 0.770 110 P CB 0.053 31.404 31.700 -0.582 0.000 0.786 111 H N -2.301 116.741 119.070 -0.046 0.000 3.367 111 H HA 0.377 4.928 4.556 -0.008 0.000 0.257 111 H C 1.092 176.400 175.328 -0.033 0.000 1.201 111 H CA 0.028 56.055 56.048 -0.034 0.000 1.102 111 H CB 0.744 30.488 29.762 -0.030 0.000 1.656 111 H HN 0.084 nan 8.280 nan 0.000 0.662 112 G N 0.141 108.968 108.800 0.046 0.000 2.887 112 G HA2 0.443 4.399 3.960 -0.008 0.000 0.277 112 G HA3 0.443 4.399 3.960 -0.008 0.000 0.277 112 G C -0.315 174.583 174.900 -0.003 0.000 1.346 112 G CA -0.292 44.816 45.100 0.013 0.000 1.058 112 G HN 0.158 nan 8.290 nan 0.000 0.535 113 T N -2.187 112.358 114.554 -0.014 0.000 2.924 113 T HA 0.571 4.917 4.350 -0.008 0.000 0.291 113 T C -1.928 172.752 174.700 -0.032 0.000 1.045 113 T CA -1.580 60.512 62.100 -0.014 0.000 1.015 113 T CB 2.278 71.147 68.868 0.000 0.000 1.103 113 T HN 0.101 nan 8.240 nan 0.000 0.496 114 P HA -0.078 nan 4.420 nan 0.000 0.216 114 P C 0.604 177.896 177.300 -0.012 0.000 1.157 114 P CA 1.423 64.505 63.100 -0.030 0.000 0.880 114 P CB -0.063 31.637 31.700 -0.001 0.000 0.791 115 D N -1.431 118.973 120.400 0.008 0.000 2.269 115 D HA -0.087 4.549 4.640 -0.008 0.000 0.208 115 D C 0.867 177.178 176.300 0.018 0.000 0.963 115 D CA 0.953 54.967 54.000 0.023 0.000 0.864 115 D CB -0.226 40.588 40.800 0.023 0.000 0.936 115 D HN 0.295 nan 8.370 nan 0.000 0.505 116 E N 0.291 120.491 120.200 0.001 0.000 3.651 116 E HA 0.180 4.526 4.350 -0.008 0.000 0.220 116 E C -2.649 173.938 176.600 -0.023 0.000 1.222 116 E CA -2.089 54.310 56.400 -0.001 0.000 1.114 116 E CB 0.934 30.636 29.700 0.004 0.000 1.278 116 E HN -0.058 nan 8.360 nan 0.000 0.412 117 P HA 0.109 nan 4.420 nan 0.000 0.275 117 P C -0.209 177.049 177.300 -0.072 0.000 1.276 117 P CA -0.100 62.940 63.100 -0.100 0.000 0.782 117 P CB 0.799 32.377 31.700 -0.203 0.000 0.851 118 K N 2.004 122.371 120.400 -0.055 0.000 2.476 118 K HA 0.177 4.493 4.320 -0.008 0.000 0.196 118 K C 1.349 177.916 176.600 -0.055 0.000 1.025 118 K CA -0.050 56.218 56.287 -0.032 0.000 1.138 118 K CB 0.029 32.534 32.500 0.009 0.000 0.860 118 K HN 0.560 nan 8.250 nan 0.000 0.515 119 G N -0.157 108.584 108.800 -0.099 0.000 2.829 119 G HA2 0.369 4.324 3.960 -0.008 0.000 0.173 119 G HA3 0.369 4.324 3.960 -0.008 0.000 0.173 119 G C -0.568 174.267 174.900 -0.109 0.000 1.476 119 G CA -0.052 44.976 45.100 -0.119 0.000 1.072 119 G HN 0.112 nan 8.290 nan 0.000 0.577 120 V N -3.063 116.769 119.914 -0.136 0.000 3.040 120 V HA 0.730 4.846 4.120 -0.008 0.000 0.312 120 V C -2.921 173.076 176.094 -0.161 0.000 1.115 120 V CA -2.533 59.698 62.300 -0.116 0.000 0.998 120 V CB 2.097 33.870 31.823 -0.084 0.000 1.042 120 V HN 0.418 nan 8.190 nan 0.000 0.433 121 P HA 0.339 nan 4.420 nan 0.000 0.265 121 P C -0.870 176.174 177.300 -0.426 0.000 1.222 121 P CA 0.239 63.155 63.100 -0.306 0.000 0.767 121 P CB 0.714 32.257 31.700 -0.261 0.000 0.801 122 V N 5.493 125.095 119.914 -0.520 0.000 2.525 122 V HA 0.388 4.503 4.120 -0.008 0.000 0.299 122 V C -0.487 175.339 176.094 -0.447 0.000 1.034 122 V CA -0.384 61.702 62.300 -0.356 0.000 0.863 122 V CB 1.280 33.044 31.823 -0.100 0.000 0.999 122 V HN 0.290 nan 8.190 nan 0.000 0.423 123 F N 3.726 123.777 119.950 0.169 0.000 2.310 123 F HA 0.847 5.370 4.527 -0.008 0.000 0.365 123 F C 0.455 176.366 175.800 0.185 0.000 1.080 123 F CA -0.349 57.779 58.000 0.214 0.000 1.187 123 F CB 1.286 40.296 39.000 0.016 0.000 1.465 123 F HN 0.628 nan 8.300 nan 0.000 0.496 124 A N 2.631 125.703 122.820 0.420 0.000 2.586 124 A HA 0.705 5.021 4.320 -0.008 0.000 0.296 124 A C -2.098 175.739 177.584 0.420 0.000 1.040 124 A CA -0.922 51.216 52.037 0.167 0.000 0.701 124 A CB 0.618 19.677 19.000 0.097 0.000 1.277 124 A HN 0.749 nan 8.150 nan 0.000 0.413 125 W N 0.534 121.952 121.300 0.197 0.000 3.137 125 W HA 0.761 5.417 4.660 -0.007 0.000 0.324 125 W C -0.629 176.005 176.519 0.191 0.000 1.253 125 W CA -0.964 56.489 57.345 0.179 0.000 1.183 125 W CB 1.027 30.589 29.460 0.171 0.000 1.424 125 W HN 0.755 nan 8.180 nan 0.000 0.566 126 K N 1.528 122.118 120.400 0.316 0.000 2.416 126 K HA 0.425 4.740 4.320 -0.008 0.000 0.283 126 K C 0.828 177.630 176.600 0.337 0.000 1.037 126 K CA 1.440 57.887 56.287 0.266 0.000 0.995 126 K CB 0.123 32.780 32.500 0.262 0.000 0.938 126 K HN 1.295 nan 8.250 nan 0.000 0.475 127 G N 2.907 111.908 108.800 0.334 0.000 2.270 127 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.224 127 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.224 127 G C -0.506 174.583 174.900 0.314 0.000 1.079 127 G CA -0.333 45.024 45.100 0.428 0.000 0.807 127 G HN 0.658 nan 8.290 nan 0.000 0.492 128 E N 0.834 121.055 120.200 0.036 0.000 2.390 128 E HA 0.454 4.799 4.350 -0.008 0.000 0.261 128 E C 1.279 177.927 176.600 0.079 0.000 1.076 128 E CA 0.481 56.865 56.400 -0.027 0.000 0.905 128 E CB 0.617 30.132 29.700 -0.309 0.000 0.984 128 E HN 0.466 nan 8.360 nan 0.000 0.427 129 T N -0.663 113.986 114.554 0.158 0.000 2.899 129 T HA 0.194 4.540 4.350 -0.008 0.000 0.284 129 T C 1.433 176.209 174.700 0.126 0.000 1.004 129 T CA -0.724 61.462 62.100 0.143 0.000 1.043 129 T CB 0.563 69.536 68.868 0.175 0.000 1.013 129 T HN 0.394 nan 8.240 nan 0.000 0.518 130 L N 0.157 121.449 121.223 0.115 0.000 2.081 130 L HA -0.168 4.167 4.340 -0.008 0.000 0.212 130 L C 2.820 179.882 176.870 0.320 0.000 1.080 130 L CA 1.620 56.566 54.840 0.176 0.000 0.754 130 L CB -0.751 41.417 42.059 0.181 0.000 0.893 130 L HN 0.723 nan 8.230 nan 0.000 0.433 131 E N 0.259 120.616 120.200 0.262 0.000 2.047 131 E HA -0.195 4.150 4.350 -0.008 0.000 0.191 131 E C 2.152 178.948 176.600 0.327 0.000 0.987 131 E CA 1.180 57.746 56.400 0.277 0.000 0.799 131 E CB -0.039 29.769 29.700 0.180 0.000 0.752 131 E HN 0.442 nan 8.360 nan 0.000 0.449 132 E N -0.584 119.792 120.200 0.295 0.000 2.077 132 E HA -0.217 4.128 4.350 -0.008 0.000 0.193 132 E C 1.866 178.644 176.600 0.296 0.000 0.989 132 E CA 1.020 57.640 56.400 0.367 0.000 0.800 132 E CB -0.228 29.729 29.700 0.429 0.000 0.746 132 E HN 0.307 nan 8.360 nan 0.000 0.452 133 Y N -0.023 120.289 120.300 0.019 0.000 2.070 133 Y HA -0.284 4.261 4.550 -0.008 0.000 0.280 133 Y C 1.738 177.596 175.900 -0.070 0.000 1.148 133 Y CA 1.854 59.857 58.100 -0.160 0.000 1.125 133 Y CB -0.557 37.716 38.460 -0.311 0.000 0.975 133 Y HN 0.085 nan 8.280 nan 0.000 0.492 134 W N -1.174 120.208 121.300 0.138 0.000 2.425 134 W HA -0.152 4.503 4.660 -0.008 0.000 0.277 134 W C 2.149 178.690 176.519 0.038 0.000 1.231 134 W CA 0.670 58.038 57.345 0.038 0.000 1.248 134 W CB -0.609 28.969 29.460 0.196 0.000 1.117 134 W HN 0.375 nan 8.180 nan 0.000 0.568 135 W N 0.890 122.296 121.300 0.176 0.000 2.378 135 W HA -0.148 4.507 4.660 -0.008 0.000 0.313 135 W C 2.356 178.872 176.519 -0.005 0.000 1.197 135 W CA 2.842 60.245 57.345 0.097 0.000 1.304 135 W CB -0.842 28.688 29.460 0.116 0.000 1.148 135 W HN -0.171 nan 8.180 nan 0.000 0.494 136 A N 0.790 123.622 122.820 0.019 0.000 1.972 136 A HA -0.047 4.268 4.320 -0.008 0.000 0.219 136 A C 2.089 179.452 177.584 -0.369 0.000 1.169 136 A CA 2.491 54.381 52.037 -0.246 0.000 0.635 136 A CB -1.499 17.529 19.000 0.046 0.000 0.810 136 A HN 0.446 nan 8.150 nan 0.000 0.446 137 A N -0.246 122.369 122.820 -0.341 0.000 1.877 137 A HA -0.217 4.098 4.320 -0.008 0.000 0.216 137 A C 2.038 179.533 177.584 -0.147 0.000 1.186 137 A CA 1.868 53.738 52.037 -0.278 0.000 0.620 137 A CB -0.607 18.219 19.000 -0.291 0.000 0.822 137 A HN 0.664 nan 8.150 nan 0.000 0.443 138 E N -0.806 119.335 120.200 -0.098 0.000 2.085 138 E HA -0.250 4.095 4.350 -0.008 0.000 0.194 138 E C 2.169 178.563 176.600 -0.342 0.000 0.994 138 E CA 1.309 57.679 56.400 -0.050 0.000 0.801 138 E CB -0.098 29.602 29.700 -0.001 0.000 0.743 138 E HN 0.575 nan 8.360 nan 0.000 0.453 139 Q N 0.304 119.645 119.800 -0.765 0.000 2.030 139 Q HA -0.221 4.114 4.340 -0.008 0.000 0.204 139 Q C 2.205 177.657 176.000 -0.913 0.000 0.986 139 Q CA 1.486 56.595 55.803 -1.157 0.000 0.843 139 Q CB -0.700 26.743 28.738 -2.159 0.000 0.904 139 Q HN 0.428 nan 8.270 nan 0.000 0.420 140 M N 0.358 119.564 119.600 -0.655 0.000 2.089 140 M HA -0.175 4.300 4.480 -0.008 0.000 0.257 140 M C 1.614 177.787 176.300 -0.213 0.000 1.071 140 M CA 1.641 56.825 55.300 -0.193 0.000 1.096 140 M CB -0.560 31.982 32.600 -0.097 0.000 1.330 140 M HN 0.213 nan 8.290 nan 0.000 0.403 141 L N 0.314 121.462 121.223 -0.123 0.000 2.627 141 L HA 0.044 4.380 4.340 -0.008 0.000 0.232 141 L C -0.050 176.842 176.870 0.036 0.000 1.150 141 L CA -0.028 54.843 54.840 0.052 0.000 0.917 141 L CB -0.109 42.083 42.059 0.221 0.000 1.104 141 L HN 0.148 nan 8.230 nan 0.000 0.445 142 T N -0.472 113.983 114.554 -0.165 0.000 3.042 142 T HA 0.172 4.517 4.350 -0.008 0.000 0.356 142 T C -0.668 173.923 174.700 -0.182 0.000 1.233 142 T CA -0.460 61.543 62.100 -0.163 0.000 1.038 142 T CB -0.073 68.645 68.868 -0.250 0.000 1.089 142 T HN 0.058 nan 8.240 nan 0.000 0.531 143 W N 3.870 125.120 121.300 -0.083 0.000 2.190 143 W HA 0.277 4.933 4.660 -0.008 0.000 0.330 143 W C -1.291 175.199 176.519 -0.048 0.000 1.299 143 W CA -1.749 55.569 57.345 -0.046 0.000 1.215 143 W CB 0.234 29.667 29.460 -0.045 0.000 1.147 143 W HN 0.471 nan 8.180 nan 0.000 0.563 144 P HA -0.118 nan 4.420 nan 0.000 0.215 144 P C 0.163 177.518 177.300 0.092 0.000 1.157 144 P CA 1.144 64.295 63.100 0.085 0.000 0.856 144 P CB 0.184 31.927 31.700 0.071 0.000 0.786 145 D N -0.311 120.167 120.400 0.130 0.000 2.361 145 D HA 0.034 4.669 4.640 -0.008 0.000 0.239 145 D C -1.377 174.954 176.300 0.052 0.000 1.200 145 D CA -1.086 52.963 54.000 0.082 0.000 0.915 145 D CB 0.175 41.027 40.800 0.086 0.000 1.170 145 D HN -0.148 nan 8.370 nan 0.000 0.444 146 P HA -0.272 nan 4.420 nan 0.000 0.253 146 P C 0.241 177.540 177.300 -0.003 0.000 0.872 146 P CA 1.171 64.274 63.100 0.006 0.000 1.093 146 P CB 0.141 31.842 31.700 0.002 0.000 0.776 147 D N -3.966 116.426 120.400 -0.014 0.000 2.001 147 D HA -0.163 4.472 4.640 -0.008 0.000 0.175 147 D C 0.275 176.559 176.300 -0.027 0.000 1.313 147 D CA 2.074 56.064 54.000 -0.017 0.000 1.259 147 D CB -1.420 39.373 40.800 -0.011 0.000 1.284 147 D HN 0.599 nan 8.370 nan 0.000 0.549 148 K N 0.250 120.632 120.400 -0.030 0.000 2.753 148 K HA 0.544 4.860 4.320 -0.008 0.000 0.185 148 K C -2.965 173.570 176.600 -0.109 0.000 1.071 148 K CA -1.292 54.952 56.287 -0.071 0.000 0.999 148 K CB 2.686 35.149 32.500 -0.062 0.000 1.244 148 K HN -0.031 nan 8.250 nan 0.000 0.594 149 P HA 0.221 nan 4.420 nan 0.000 0.341 149 P C -0.593 176.364 177.300 -0.572 0.000 1.349 149 P CA -0.625 62.387 63.100 -0.146 0.000 0.830 149 P CB 0.259 31.939 31.700 -0.034 0.000 1.986 150 A N 0.652 123.229 122.820 -0.405 0.000 2.409 150 A HA 0.281 4.597 4.320 -0.008 0.000 0.262 150 A C 0.623 178.014 177.584 -0.321 0.000 1.113 150 A CA -0.115 51.639 52.037 -0.471 0.000 0.790 150 A CB -0.918 18.112 19.000 0.051 0.000 1.046 150 A HN 0.641 nan 8.150 nan 0.000 0.496 151 N N 1.188 119.672 118.700 -0.359 0.000 2.181 151 N HA 0.161 4.896 4.740 -0.008 0.000 0.207 151 N C -0.498 174.916 175.510 -0.160 0.000 1.182 151 N CA 0.150 53.086 53.050 -0.189 0.000 0.893 151 N CB 0.476 38.936 38.487 -0.045 0.000 1.032 151 N HN 0.450 nan 8.380 nan 0.000 0.513 152 M N 1.227 120.692 119.600 -0.226 0.000 2.271 152 M HA 0.405 4.881 4.480 -0.008 0.000 0.285 152 M C -1.449 174.753 176.300 -0.164 0.000 1.059 152 M CA -0.300 54.883 55.300 -0.195 0.000 0.940 152 M CB 2.703 35.179 32.600 -0.206 0.000 1.636 152 M HN -0.082 nan 8.290 nan 0.000 0.460 153 I N 4.032 124.495 120.570 -0.178 0.000 2.321 153 I HA 0.412 4.577 4.170 -0.008 0.000 0.291 153 I C -0.541 175.513 176.117 -0.105 0.000 0.998 153 I CA -0.683 60.545 61.300 -0.119 0.000 1.227 153 I CB 1.638 39.597 38.000 -0.069 0.000 1.368 153 I HN 0.562 nan 8.210 nan 0.000 0.466 154 L N 6.571 127.704 121.223 -0.150 0.000 2.262 154 L HA 0.462 4.798 4.340 -0.008 0.000 0.288 154 L C -0.841 175.924 176.870 -0.175 0.000 1.035 154 L CA -0.094 54.666 54.840 -0.133 0.000 0.820 154 L CB 0.808 42.798 42.059 -0.115 0.000 1.204 154 L HN 0.548 nan 8.230 nan 0.000 0.424 155 D N 2.695 123.039 120.400 -0.094 0.000 2.374 155 D HA 0.415 5.050 4.640 -0.008 0.000 0.239 155 D C -1.567 174.689 176.300 -0.074 0.000 0.991 155 D CA -0.139 53.807 54.000 -0.090 0.000 0.960 155 D CB 2.222 43.003 40.800 -0.032 0.000 1.284 155 D HN 0.439 nan 8.370 nan 0.000 0.512 156 D N 0.072 120.415 120.400 -0.096 0.000 2.365 156 D HA 0.430 5.066 4.640 -0.008 0.000 0.235 156 D C 0.565 176.731 176.300 -0.223 0.000 1.368 156 D CA 0.187 54.103 54.000 -0.141 0.000 1.001 156 D CB 0.298 41.034 40.800 -0.106 0.000 1.364 156 D HN 0.535 nan 8.370 nan 0.000 0.577 157 G N 2.112 110.688 108.800 -0.373 0.000 2.254 157 G HA2 -0.002 3.954 3.960 -0.008 0.000 0.225 157 G HA3 -0.002 3.954 3.960 -0.008 0.000 0.225 157 G C 1.123 176.036 174.900 0.021 0.000 1.003 157 G CA 0.637 45.453 45.100 -0.474 0.000 0.622 157 G HN 1.694 nan 8.290 nan 0.000 0.507 158 G N -0.189 108.643 108.800 0.054 0.000 2.141 158 G HA2 -0.240 3.716 3.960 -0.008 0.000 0.242 158 G HA3 -0.240 3.716 3.960 -0.008 0.000 0.242 158 G C 0.699 175.737 174.900 0.229 0.000 0.982 158 G CA 1.117 46.299 45.100 0.136 0.000 0.662 158 G HN 0.649 nan 8.290 nan 0.000 0.527 159 D N 0.562 121.122 120.400 0.267 0.000 2.117 159 D HA 0.037 4.672 4.640 -0.008 0.000 0.197 159 D C 2.719 179.224 176.300 0.342 0.000 0.987 159 D CA 1.721 55.947 54.000 0.376 0.000 0.829 159 D CB -0.565 40.402 40.800 0.278 0.000 0.961 159 D HN 0.693 nan 8.370 nan 0.000 0.460 160 A N 0.505 123.421 122.820 0.160 0.000 1.873 160 A HA -0.216 4.100 4.320 -0.008 0.000 0.218 160 A C 2.391 180.051 177.584 0.127 0.000 1.193 160 A CA 2.671 54.778 52.037 0.118 0.000 0.629 160 A CB -1.108 17.900 19.000 0.014 0.000 0.826 160 A HN 0.272 nan 8.150 nan 0.000 0.447 161 T N -0.374 114.251 114.554 0.118 0.000 2.746 161 T HA -0.180 4.165 4.350 -0.008 0.000 0.267 161 T C 1.929 176.643 174.700 0.024 0.000 1.039 161 T CA 1.632 63.776 62.100 0.073 0.000 1.142 161 T CB -0.317 68.575 68.868 0.040 0.000 0.866 161 T HN 0.488 nan 8.240 nan 0.000 0.444 162 M N 0.470 120.176 119.600 0.176 0.000 2.065 162 M HA -0.095 4.380 4.480 -0.008 0.000 0.259 162 M C 2.164 178.560 176.300 0.160 0.000 1.069 162 M CA 1.558 57.011 55.300 0.255 0.000 1.110 162 M CB -0.304 32.424 32.600 0.212 0.000 1.328 162 M HN 0.200 nan 8.290 nan 0.000 0.405 163 L N 0.238 121.549 121.223 0.147 0.000 1.956 163 L HA -0.186 4.149 4.340 -0.008 0.000 0.216 163 L C 2.291 178.852 176.870 -0.515 0.000 1.073 163 L CA 1.835 56.615 54.840 -0.099 0.000 0.762 163 L CB -1.247 40.758 42.059 -0.090 0.000 0.889 163 L HN 0.214 nan 8.230 nan 0.000 0.433 164 V N -0.252 119.468 119.914 -0.323 0.000 2.250 164 V HA -0.368 3.748 4.120 -0.008 0.000 0.250 164 V C 2.638 178.684 176.094 -0.080 0.000 1.060 164 V CA 2.320 64.559 62.300 -0.102 0.000 1.030 164 V CB -0.569 31.354 31.823 0.166 0.000 0.643 164 V HN 0.466 nan 8.190 nan 0.000 0.445 165 L N -0.762 120.383 121.223 -0.131 0.000 2.027 165 L HA -0.114 4.222 4.340 -0.008 0.000 0.206 165 L C 2.829 179.616 176.870 -0.138 0.000 1.074 165 L CA 1.487 56.201 54.840 -0.209 0.000 0.745 165 L CB -0.671 41.010 42.059 -0.630 0.000 0.898 165 L HN 0.264 nan 8.230 nan 0.000 0.433 166 R N 0.224 120.672 120.500 -0.086 0.000 2.115 166 R HA -0.048 4.287 4.340 -0.008 0.000 0.230 166 R C 2.255 178.310 176.300 -0.408 0.000 1.111 166 R CA 1.168 57.118 56.100 -0.251 0.000 0.976 166 R CB -0.949 29.328 30.300 -0.038 0.000 0.870 166 R HN 0.402 nan 8.270 nan 0.000 0.445 167 G N 1.802 110.383 108.800 -0.365 0.000 2.491 167 G HA2 -0.327 3.628 3.960 -0.008 0.000 0.218 167 G HA3 -0.327 3.628 3.960 -0.008 0.000 0.218 167 G C 1.486 176.379 174.900 -0.011 0.000 1.180 167 G CA 0.933 45.775 45.100 -0.431 0.000 0.774 167 G HN 0.259 nan 8.290 nan 0.000 0.562 168 M N 0.147 119.774 119.600 0.044 0.000 2.086 168 M HA -0.114 4.362 4.480 -0.008 0.000 0.261 168 M C 2.698 178.994 176.300 -0.007 0.000 1.067 168 M CA 2.279 57.635 55.300 0.093 0.000 1.116 168 M CB -0.318 32.335 32.600 0.088 0.000 1.348 168 M HN 0.434 nan 8.290 nan 0.000 0.407 169 Q N -0.530 119.191 119.800 -0.132 0.000 2.173 169 Q HA -0.247 4.089 4.340 -0.008 0.000 0.208 169 Q C 1.464 177.373 176.000 -0.152 0.000 0.989 169 Q CA 2.180 57.867 55.803 -0.194 0.000 0.872 169 Q CB -0.249 28.281 28.738 -0.347 0.000 0.909 169 Q HN 0.662 nan 8.270 nan 0.000 0.420 170 Y N 0.610 120.863 120.300 -0.078 0.000 2.314 170 Y HA 0.020 4.566 4.550 -0.007 0.000 0.294 170 Y C 2.015 177.743 175.900 -0.287 0.000 1.119 170 Y CA 0.914 58.898 58.100 -0.194 0.000 1.179 170 Y CB -0.227 38.069 38.460 -0.273 0.000 1.025 170 Y HN 0.212 nan 8.280 nan 0.000 0.541 171 E N 0.048 120.229 120.200 -0.031 0.000 2.118 171 E HA -0.191 4.154 4.350 -0.008 0.000 0.195 171 E C 2.041 178.710 176.600 0.114 0.000 0.992 171 E CA 0.933 57.373 56.400 0.067 0.000 0.804 171 E CB -0.028 29.822 29.700 0.249 0.000 0.741 171 E HN 0.182 nan 8.360 nan 0.000 0.458 172 K N 0.427 120.873 120.400 0.076 0.000 2.097 172 K HA -0.038 4.277 4.320 -0.008 0.000 0.205 172 K C 1.911 178.550 176.600 0.064 0.000 1.050 172 K CA 1.070 57.400 56.287 0.071 0.000 0.938 172 K CB -0.126 32.404 32.500 0.049 0.000 0.718 172 K HN 0.087 nan 8.250 nan 0.000 0.442 173 A N -0.503 122.347 122.820 0.051 0.000 2.178 173 A HA 0.228 4.543 4.320 -0.008 0.000 0.211 173 A C 1.595 179.204 177.584 0.041 0.000 1.157 173 A CA 1.513 53.581 52.037 0.052 0.000 0.780 173 A CB -0.134 18.910 19.000 0.074 0.000 0.828 173 A HN 0.382 nan 8.150 nan 0.000 0.476 174 G N -1.237 107.577 108.800 0.024 0.000 2.900 174 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.223 174 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.223 174 G C 0.711 175.561 174.900 -0.083 0.000 1.293 174 G CA 0.533 45.684 45.100 0.084 0.000 0.792 174 G HN 1.550 nan 8.290 nan 0.000 0.527 175 V N 3.096 122.963 119.914 -0.077 0.000 2.405 175 V HA 0.599 4.715 4.120 -0.008 0.000 0.264 175 V C 0.673 176.595 176.094 -0.286 0.000 1.048 175 V CA -0.288 61.938 62.300 -0.123 0.000 0.966 175 V CB 1.155 32.945 31.823 -0.055 0.000 1.015 175 V HN 0.694 nan 8.190 nan 0.000 0.477 176 V N 10.579 130.249 119.914 -0.407 0.000 2.405 176 V HA 0.273 4.389 4.120 -0.008 0.000 0.264 176 V C -1.816 174.002 176.094 -0.460 0.000 1.048 176 V CA -1.131 60.821 62.300 -0.581 0.000 0.966 176 V CB 0.708 32.240 31.823 -0.485 0.000 1.015 176 V HN 0.877 nan 8.190 nan 0.000 0.477 177 P HA 0.293 nan 4.420 nan 0.000 0.274 177 P C -2.679 174.486 177.300 -0.224 0.000 1.231 177 P CA -1.480 61.444 63.100 -0.294 0.000 0.790 177 P CB -0.012 31.549 31.700 -0.232 0.000 0.951 178 P HA 0.261 nan 4.420 nan 0.000 0.292 178 P C -0.607 176.679 177.300 -0.023 0.000 1.326 178 P CA -0.531 62.522 63.100 -0.079 0.000 0.787 178 P CB 0.471 32.142 31.700 -0.049 0.000 0.903 179 A N 4.120 126.928 122.820 -0.019 0.000 2.603 179 A HA -0.028 4.288 4.320 -0.008 0.000 0.235 179 A C 0.607 178.246 177.584 0.093 0.000 1.035 179 A CA 0.299 52.387 52.037 0.085 0.000 0.755 179 A CB -0.306 18.729 19.000 0.058 0.000 0.954 179 A HN 0.555 nan 8.150 nan 0.000 0.511 180 E N 1.145 121.425 120.200 0.133 0.000 2.349 180 E HA 0.097 4.442 4.350 -0.008 0.000 0.262 180 E C 0.927 177.574 176.600 0.078 0.000 1.088 180 E CA 0.197 56.646 56.400 0.080 0.000 0.899 180 E CB 0.661 30.396 29.700 0.059 0.000 1.044 180 E HN 0.847 nan 8.360 nan 0.000 0.420 181 E N 1.192 121.421 120.200 0.048 0.000 2.208 181 E HA -0.193 4.152 4.350 -0.008 0.000 0.193 181 E C 1.007 177.631 176.600 0.040 0.000 0.988 181 E CA 1.141 57.567 56.400 0.043 0.000 0.828 181 E CB -0.002 29.715 29.700 0.029 0.000 0.763 181 E HN 0.467 nan 8.360 nan 0.000 0.478 182 D N 1.196 121.612 120.400 0.027 0.000 2.349 182 D HA -0.058 4.577 4.640 -0.008 0.000 0.224 182 D C -0.261 176.043 176.300 0.006 0.000 1.029 182 D CA -0.031 53.976 54.000 0.011 0.000 0.879 182 D CB -0.213 40.583 40.800 -0.006 0.000 0.906 182 D HN -0.052 nan 8.370 nan 0.000 0.528 183 D N 2.615 123.037 120.400 0.037 0.000 2.382 183 D HA 0.157 4.792 4.640 -0.008 0.000 0.245 183 D C -1.803 174.552 176.300 0.091 0.000 1.120 183 D CA -1.093 52.938 54.000 0.051 0.000 0.890 183 D CB 1.147 42.070 40.800 0.206 0.000 1.201 183 D HN 0.165 nan 8.370 nan 0.000 0.433 184 P HA -0.012 nan 4.420 nan 0.000 0.269 184 P C 0.046 177.439 177.300 0.155 0.000 1.217 184 P CA -0.207 62.945 63.100 0.086 0.000 0.783 184 P CB 0.671 32.397 31.700 0.044 0.000 0.898 185 A N 1.582 124.474 122.820 0.119 0.000 1.898 185 A HA -0.214 4.102 4.320 -0.008 0.000 0.216 185 A C 2.228 179.916 177.584 0.172 0.000 1.181 185 A CA 1.937 54.052 52.037 0.129 0.000 0.620 185 A CB -1.275 17.787 19.000 0.103 0.000 0.819 185 A HN 0.664 nan 8.150 nan 0.000 0.442 186 E N -0.729 119.579 120.200 0.179 0.000 2.114 186 E HA -0.265 4.080 4.350 -0.008 0.000 0.199 186 E C 1.847 178.651 176.600 0.339 0.000 1.008 186 E CA 1.950 58.511 56.400 0.268 0.000 0.810 186 E CB -0.415 29.379 29.700 0.156 0.000 0.739 186 E HN 0.777 nan 8.360 nan 0.000 0.456 187 W N 1.005 122.345 121.300 0.066 0.000 2.453 187 W HA -0.032 4.624 4.660 -0.007 0.000 0.289 187 W C 1.564 178.134 176.519 0.085 0.000 1.215 187 W CA 1.118 58.488 57.345 0.041 0.000 1.297 187 W CB -0.032 29.411 29.460 -0.029 0.000 1.113 187 W HN 0.057 nan 8.180 nan 0.000 0.551 188 K N 0.357 120.824 120.400 0.111 0.000 2.026 188 K HA -0.176 4.140 4.320 -0.008 0.000 0.208 188 K C 1.830 178.384 176.600 -0.075 0.000 1.048 188 K CA 1.825 58.105 56.287 -0.011 0.000 0.929 188 K CB -0.712 31.828 32.500 0.067 0.000 0.713 188 K HN -0.018 nan 8.250 nan 0.000 0.439 189 V N 1.461 121.388 119.914 0.021 0.000 2.332 189 V HA -0.272 3.844 4.120 -0.008 0.000 0.248 189 V C 2.019 178.036 176.094 -0.127 0.000 1.055 189 V CA 1.848 64.170 62.300 0.038 0.000 1.038 189 V CB -0.563 31.397 31.823 0.229 0.000 0.651 189 V HN 0.234 nan 8.190 nan 0.000 0.450 190 F N 0.733 120.399 119.950 -0.473 0.000 2.026 190 F HA -0.222 4.301 4.527 -0.007 0.000 0.296 190 F C 2.075 177.452 175.800 -0.704 0.000 1.133 190 F CA 1.999 59.457 58.000 -0.902 0.000 1.188 190 F CB -0.492 37.898 39.000 -1.018 0.000 0.968 190 F HN 0.039 nan 8.300 nan 0.000 0.476 191 L N 0.338 121.096 121.223 -0.774 0.000 2.042 191 L HA -0.280 4.055 4.340 -0.008 0.000 0.210 191 L C 2.220 178.808 176.870 -0.469 0.000 1.076 191 L CA 1.606 56.012 54.840 -0.724 0.000 0.749 191 L CB -1.161 40.519 42.059 -0.631 0.000 0.893 191 L HN 0.182 nan 8.230 nan 0.000 0.432 192 N N 0.206 118.716 118.700 -0.317 0.000 2.060 192 N HA -0.249 4.486 4.740 -0.008 0.000 0.195 192 N C 1.795 177.208 175.510 -0.162 0.000 1.028 192 N CA 1.396 54.339 53.050 -0.179 0.000 0.861 192 N CB -0.400 38.031 38.487 -0.093 0.000 1.029 192 N HN 0.253 nan 8.380 nan 0.000 0.428 193 L N 0.193 121.286 121.223 -0.217 0.000 2.093 193 L HA -0.065 4.270 4.340 -0.008 0.000 0.208 193 L C 1.842 178.631 176.870 -0.134 0.000 1.085 193 L CA 0.995 55.752 54.840 -0.139 0.000 0.755 193 L CB -0.115 41.850 42.059 -0.157 0.000 0.904 193 L HN 0.183 nan 8.230 nan 0.000 0.435 194 L N -0.781 120.255 121.223 -0.312 0.000 2.005 194 L HA -0.215 4.120 4.340 -0.008 0.000 0.207 194 L C 2.795 179.642 176.870 -0.038 0.000 1.072 194 L CA 1.387 56.102 54.840 -0.209 0.000 0.744 194 L CB -0.635 41.150 42.059 -0.457 0.000 0.895 194 L HN 0.240 nan 8.230 nan 0.000 0.433 195 R N -0.379 120.052 120.500 -0.114 0.000 2.127 195 R HA -0.157 4.178 4.340 -0.008 0.000 0.238 195 R C 2.206 178.547 176.300 0.068 0.000 1.134 195 R CA 1.974 58.064 56.100 -0.016 0.000 0.975 195 R CB -0.188 30.058 30.300 -0.089 0.000 0.865 195 R HN 0.373 nan 8.270 nan 0.000 0.447 196 T N -0.167 114.405 114.554 0.029 0.000 2.777 196 T HA -0.104 4.241 4.350 -0.008 0.000 0.266 196 T C 1.685 176.423 174.700 0.063 0.000 1.040 196 T CA 1.142 63.266 62.100 0.040 0.000 1.141 196 T CB -0.180 68.707 68.868 0.032 0.000 0.868 196 T HN 0.131 nan 8.240 nan 0.000 0.444 197 R N 0.567 121.126 120.500 0.097 0.000 2.235 197 R HA 0.150 4.486 4.340 -0.008 0.000 0.213 197 R C 0.971 177.353 176.300 0.136 0.000 1.059 197 R CA 0.502 56.664 56.100 0.102 0.000 0.997 197 R CB -0.782 29.613 30.300 0.159 0.000 0.884 197 R HN 0.379 nan 8.270 nan 0.000 0.462 198 F N 0.187 120.145 119.950 0.013 0.000 2.713 198 F HA 0.250 4.773 4.527 -0.007 0.000 0.294 198 F C 0.913 176.708 175.800 -0.008 0.000 1.152 198 F CA -0.097 57.908 58.000 0.010 0.000 1.385 198 F CB 0.301 39.311 39.000 0.018 0.000 0.981 198 F HN -0.003 nan 8.300 nan 0.000 0.514 199 E N -0.929 119.240 120.200 -0.053 0.000 2.121 199 E HA -0.020 4.326 4.350 -0.008 0.000 0.194 199 E C 2.364 178.872 176.600 -0.153 0.000 0.940 199 E CA 1.435 57.767 56.400 -0.112 0.000 0.884 199 E CB -0.110 29.566 29.700 -0.041 0.000 0.874 199 E HN 0.350 nan 8.360 nan 0.000 0.471 200 T N -0.989 113.507 114.554 -0.096 0.000 2.612 200 T HA -0.070 4.275 4.350 -0.008 0.000 0.259 200 T C 0.939 175.568 174.700 -0.118 0.000 1.065 200 T CA 0.917 62.963 62.100 -0.090 0.000 1.167 200 T CB -0.360 68.475 68.868 -0.056 0.000 0.863 200 T HN -0.098 nan 8.240 nan 0.000 0.407 201 D N 0.541 120.875 120.400 -0.111 0.000 2.264 201 D HA 0.318 4.954 4.640 -0.008 0.000 0.249 201 D C 0.529 176.740 176.300 -0.149 0.000 1.070 201 D CA -0.356 53.573 54.000 -0.119 0.000 0.912 201 D CB 1.448 42.172 40.800 -0.128 0.000 1.193 201 D HN 0.147 nan 8.370 nan 0.000 0.427 202 K N 0.961 121.284 120.400 -0.127 0.000 2.491 202 K HA 0.066 4.381 4.320 -0.008 0.000 0.211 202 K C -0.150 176.497 176.600 0.077 0.000 1.210 202 K CA 0.231 56.432 56.287 -0.144 0.000 1.003 202 K CB 0.978 33.356 32.500 -0.203 0.000 1.009 202 K HN 0.416 nan 8.250 nan 0.000 0.577 203 D N -0.468 119.953 120.400 0.034 0.000 2.651 203 D HA 0.032 4.667 4.640 -0.008 0.000 0.280 203 D C 1.023 177.316 176.300 -0.011 0.000 1.496 203 D CA -0.294 53.740 54.000 0.057 0.000 0.792 203 D CB 0.286 41.109 40.800 0.037 0.000 1.144 203 D HN -0.135 nan 8.370 nan 0.000 0.470 204 K N 0.429 120.761 120.400 -0.112 0.000 2.015 204 K HA -0.203 4.112 4.320 -0.008 0.000 0.216 204 K C 0.922 177.327 176.600 -0.325 0.000 1.052 204 K CA 2.055 58.131 56.287 -0.352 0.000 0.937 204 K CB -0.200 31.881 32.500 -0.698 0.000 0.719 204 K HN 0.278 nan 8.250 nan 0.000 0.446 205 W N 0.526 121.855 121.300 0.049 0.000 2.453 205 W HA -0.019 4.636 4.660 -0.007 0.000 0.289 205 W C 2.357 178.901 176.519 0.042 0.000 1.215 205 W CA 0.814 58.182 57.345 0.039 0.000 1.297 205 W CB -0.445 29.032 29.460 0.028 0.000 1.113 205 W HN 0.128 nan 8.180 nan 0.000 0.551 206 T N 0.898 115.595 114.554 0.238 0.000 2.665 206 T HA -0.224 4.121 4.350 -0.008 0.000 0.268 206 T C 1.681 176.448 174.700 0.111 0.000 1.035 206 T CA 1.493 63.684 62.100 0.152 0.000 1.151 206 T CB -0.288 68.651 68.868 0.118 0.000 0.862 206 T HN -0.034 nan 8.240 nan 0.000 0.438 207 K N 0.788 121.229 120.400 0.068 0.000 2.217 207 K HA 0.213 4.529 4.320 -0.008 0.000 0.202 207 K C 2.228 178.845 176.600 0.027 0.000 1.051 207 K CA 0.569 56.874 56.287 0.030 0.000 0.952 207 K CB -0.443 32.054 32.500 -0.005 0.000 0.736 207 K HN 0.418 nan 8.250 nan 0.000 0.453 208 I N 0.981 121.581 120.570 0.050 0.000 2.233 208 I HA -0.197 3.968 4.170 -0.008 0.000 0.243 208 I C 2.427 178.605 176.117 0.102 0.000 1.093 208 I CA 0.910 62.253 61.300 0.072 0.000 1.380 208 I CB -0.482 37.594 38.000 0.126 0.000 1.067 208 I HN 0.011 nan 8.210 nan 0.000 0.413 209 A N 0.860 123.790 122.820 0.182 0.000 1.903 209 A HA -0.287 4.029 4.320 -0.008 0.000 0.219 209 A C 2.145 179.835 177.584 0.176 0.000 1.191 209 A CA 2.153 54.327 52.037 0.227 0.000 0.638 209 A CB -0.752 18.382 19.000 0.224 0.000 0.823 209 A HN 0.478 nan 8.150 nan 0.000 0.451 210 E N -0.866 119.401 120.200 0.111 0.000 2.110 210 E HA -0.128 4.217 4.350 -0.008 0.000 0.193 210 E C 2.244 178.859 176.600 0.026 0.000 0.988 210 E CA 1.166 57.609 56.400 0.072 0.000 0.804 210 E CB -0.153 29.577 29.700 0.050 0.000 0.745 210 E HN 0.586 nan 8.360 nan 0.000 0.458 211 S N 0.061 115.759 115.700 -0.003 0.000 2.406 211 S HA -0.039 4.426 4.470 -0.008 0.000 0.228 211 S C 0.845 175.389 174.600 -0.093 0.000 1.020 211 S CA 0.070 58.242 58.200 -0.047 0.000 0.965 211 S CB 0.179 63.339 63.200 -0.068 0.000 0.798 211 S HN -0.045 nan 8.310 nan 0.000 0.488 212 V N 3.920 123.737 119.914 -0.163 0.000 2.450 212 V HA 0.097 4.212 4.120 -0.008 0.000 0.281 212 V C 1.095 176.969 176.094 -0.368 0.000 1.019 212 V CA 0.118 62.196 62.300 -0.370 0.000 1.062 212 V CB 1.032 32.417 31.823 -0.730 0.000 0.979 212 V HN 0.374 nan 8.190 nan 0.000 0.477 213 K N 3.681 123.954 120.400 -0.211 0.000 2.167 213 K HA 0.214 4.530 4.320 -0.008 0.000 0.203 213 K C 0.831 177.360 176.600 -0.118 0.000 1.052 213 K CA 0.979 57.212 56.287 -0.090 0.000 0.956 213 K CB 0.349 32.876 32.500 0.045 0.000 0.735 213 K HN 0.834 nan 8.250 nan 0.000 0.451 214 G N 0.002 108.657 108.800 -0.242 0.000 2.451 214 G HA2 0.342 4.297 3.960 -0.008 0.000 0.292 214 G HA3 0.342 4.297 3.960 -0.008 0.000 0.292 214 G C -1.987 172.812 174.900 -0.169 0.000 1.427 214 G CA -0.536 44.477 45.100 -0.145 0.000 0.792 214 G HN -0.046 nan 8.290 nan 0.000 0.498 215 V N 0.016 119.953 119.914 0.038 0.000 2.735 215 V HA 0.897 5.012 4.120 -0.008 0.000 0.310 215 V C -0.301 175.805 176.094 0.019 0.000 1.061 215 V CA 0.158 62.487 62.300 0.048 0.000 0.913 215 V CB 2.223 34.172 31.823 0.211 0.000 1.005 215 V HN 1.604 nan 8.190 nan 0.000 0.428 216 T N 2.134 116.682 114.554 -0.010 0.000 2.815 216 T HA 0.670 5.015 4.350 -0.008 0.000 0.289 216 T C -0.757 173.941 174.700 -0.005 0.000 1.000 216 T CA -0.522 61.572 62.100 -0.009 0.000 0.958 216 T CB 1.322 70.181 68.868 -0.016 0.000 0.944 216 T HN 0.821 nan 8.240 nan 0.000 0.442 217 E N 2.011 122.207 120.200 -0.006 0.000 2.151 217 E HA 0.291 4.636 4.350 -0.008 0.000 0.275 217 E C 0.643 177.232 176.600 -0.019 0.000 0.936 217 E CA -0.614 55.773 56.400 -0.023 0.000 0.777 217 E CB 1.483 31.158 29.700 -0.041 0.000 1.108 217 E HN 0.687 nan 8.360 nan 0.000 0.401 218 E N 2.602 122.792 120.200 -0.018 0.000 2.385 218 E HA 0.027 4.373 4.350 -0.008 0.000 0.194 218 E C -0.337 176.252 176.600 -0.018 0.000 1.013 218 E CA 0.442 56.852 56.400 0.017 0.000 0.866 218 E CB 0.601 30.346 29.700 0.075 0.000 0.832 218 E HN 0.489 nan 8.360 nan 0.000 0.500 219 T N -1.361 113.141 114.554 -0.086 0.000 2.906 219 T HA 0.190 4.535 4.350 -0.008 0.000 0.295 219 T C 0.887 175.518 174.700 -0.114 0.000 1.061 219 T CA -0.402 61.628 62.100 -0.117 0.000 1.000 219 T CB 1.760 70.490 68.868 -0.230 0.000 1.103 219 T HN -0.096 nan 8.240 nan 0.000 0.486 220 T N 2.120 116.630 114.554 -0.073 0.000 2.624 220 T HA -0.155 4.191 4.350 -0.008 0.000 0.268 220 T C 2.001 176.673 174.700 -0.046 0.000 1.041 220 T CA 2.306 64.383 62.100 -0.038 0.000 1.159 220 T CB -0.721 68.140 68.868 -0.013 0.000 0.863 220 T HN 0.712 nan 8.240 nan 0.000 0.434 221 T N 1.281 115.789 114.554 -0.078 0.000 2.684 221 T HA -0.052 4.293 4.350 -0.008 0.000 0.267 221 T C 2.325 176.995 174.700 -0.049 0.000 1.036 221 T CA 1.427 63.499 62.100 -0.048 0.000 1.148 221 T CB -1.033 67.797 68.868 -0.063 0.000 0.863 221 T HN 0.577 nan 8.240 nan 0.000 0.436 222 G N 0.926 109.641 108.800 -0.142 0.000 2.440 222 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.218 222 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.218 222 G C 1.712 176.571 174.900 -0.068 0.000 1.154 222 G CA 0.950 45.999 45.100 -0.085 0.000 0.767 222 G HN 0.442 nan 8.290 nan 0.000 0.552 223 V N 0.602 120.448 119.914 -0.113 0.000 2.343 223 V HA -0.144 3.971 4.120 -0.008 0.000 0.247 223 V C 2.700 178.651 176.094 -0.239 0.000 1.051 223 V CA 1.719 63.887 62.300 -0.220 0.000 1.036 223 V CB -0.405 31.312 31.823 -0.176 0.000 0.654 223 V HN 0.369 nan 8.190 nan 0.000 0.451 224 L N 0.032 121.234 121.223 -0.036 0.000 2.046 224 L HA -0.135 4.200 4.340 -0.008 0.000 0.208 224 L C 2.613 179.514 176.870 0.051 0.000 1.077 224 L CA 1.854 56.741 54.840 0.079 0.000 0.747 224 L CB -0.500 41.607 42.059 0.080 0.000 0.896 224 L HN 0.149 nan 8.230 nan 0.000 0.432 225 R N -0.834 119.684 120.500 0.029 0.000 2.159 225 R HA -0.126 4.209 4.340 -0.008 0.000 0.237 225 R C 2.185 178.553 176.300 0.113 0.000 1.131 225 R CA 1.478 57.601 56.100 0.039 0.000 0.982 225 R CB -0.375 29.983 30.300 0.096 0.000 0.868 225 R HN 0.416 nan 8.270 nan 0.000 0.453 226 L N -1.139 120.117 121.223 0.054 0.000 2.209 226 L HA -0.089 4.247 4.340 -0.008 0.000 0.207 226 L C 1.736 178.640 176.870 0.058 0.000 1.094 226 L CA 0.690 55.559 54.840 0.049 0.000 0.790 226 L CB -0.190 41.792 42.059 -0.128 0.000 0.932 226 L HN 0.144 nan 8.230 nan 0.000 0.447 227 Y N 0.433 120.772 120.300 0.064 0.000 2.263 227 Y HA -0.199 4.348 4.550 -0.005 0.000 0.292 227 Y C 2.691 178.603 175.900 0.020 0.000 1.130 227 Y CA 0.781 58.901 58.100 0.033 0.000 1.179 227 Y CB -0.579 37.889 38.460 0.015 0.000 0.998 227 Y HN 0.220 nan 8.280 nan 0.000 0.532 228 Q N -1.316 118.571 119.800 0.145 0.000 2.046 228 Q HA -0.166 4.170 4.340 -0.008 0.000 0.200 228 Q C 2.055 178.049 176.000 -0.010 0.000 0.975 228 Q CA 1.522 57.334 55.803 0.015 0.000 0.836 228 Q CB -0.412 28.274 28.738 -0.086 0.000 0.896 228 Q HN 0.320 nan 8.270 nan 0.000 0.428 229 F N 0.766 120.712 119.950 -0.006 0.000 2.046 229 F HA -0.256 4.266 4.527 -0.008 0.000 0.297 229 F C 2.429 178.209 175.800 -0.032 0.000 1.123 229 F CA 1.432 59.409 58.000 -0.039 0.000 1.199 229 F CB -0.903 38.051 39.000 -0.076 0.000 0.972 229 F HN 0.070 nan 8.300 nan 0.000 0.474 230 A N -0.294 122.647 122.820 0.203 0.000 1.978 230 A HA -0.090 4.226 4.320 -0.008 0.000 0.220 230 A C 2.370 180.009 177.584 0.091 0.000 1.170 230 A CA 1.766 53.874 52.037 0.118 0.000 0.636 230 A CB -1.374 17.699 19.000 0.122 0.000 0.810 230 A HN 0.353 nan 8.150 nan 0.000 0.448 231 A N -0.189 122.685 122.820 0.090 0.000 1.972 231 A HA 0.141 4.457 4.320 -0.008 0.000 0.219 231 A C 2.436 180.039 177.584 0.031 0.000 1.169 231 A CA 1.977 54.042 52.037 0.047 0.000 0.635 231 A CB -0.851 18.168 19.000 0.032 0.000 0.810 231 A HN 1.061 nan 8.150 nan 0.000 0.446 232 A N -1.939 120.905 122.820 0.040 0.000 1.969 232 A HA 0.318 4.633 4.320 -0.008 0.000 0.218 232 A C 2.118 179.724 177.584 0.037 0.000 1.169 232 A CA 1.748 53.804 52.037 0.031 0.000 0.635 232 A CB -0.854 18.171 19.000 0.041 0.000 0.810 232 A HN 1.919 nan 8.150 nan 0.000 0.445 233 G N -1.494 107.335 108.800 0.047 0.000 2.176 233 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.232 233 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.232 233 G C 0.100 175.019 174.900 0.033 0.000 0.986 233 G CA 0.522 45.643 45.100 0.036 0.000 0.643 233 G HN 0.431 nan 8.290 nan 0.000 0.522 234 D N -0.121 120.315 120.400 0.060 0.000 2.402 234 D HA 0.245 4.880 4.640 -0.008 0.000 0.216 234 D C 0.874 177.158 176.300 -0.026 0.000 1.128 234 D CA -0.309 53.722 54.000 0.052 0.000 0.833 234 D CB 0.548 41.420 40.800 0.120 0.000 0.971 234 D HN 0.428 nan 8.370 nan 0.000 0.503 235 L N 1.134 122.325 121.223 -0.054 0.000 2.456 235 L HA 0.306 4.641 4.340 -0.008 0.000 0.277 235 L C 1.141 177.837 176.870 -0.289 0.000 1.124 235 L CA -0.108 54.587 54.840 -0.242 0.000 0.880 235 L CB 0.765 42.743 42.059 -0.134 0.000 1.192 235 L HN -0.043 nan 8.230 nan 0.000 0.463 236 A N 5.575 128.086 122.820 -0.515 0.000 2.169 236 A HA 0.274 4.590 4.320 -0.008 0.000 0.212 236 A C 0.184 177.695 177.584 -0.120 0.000 1.153 236 A CA 0.747 52.603 52.037 -0.302 0.000 0.756 236 A CB -0.660 18.213 19.000 -0.213 0.000 0.813 236 A HN 0.753 nan 8.150 nan 0.000 0.471 237 F N -4.737 115.203 119.950 -0.018 0.000 2.779 237 F HA 0.685 5.207 4.527 -0.007 0.000 0.316 237 F C -3.496 172.318 175.800 0.023 0.000 1.164 237 F CA -3.467 54.533 58.000 0.001 0.000 0.924 237 F CB 0.298 39.288 39.000 -0.016 0.000 1.348 237 F HN -0.336 nan 8.300 nan 0.000 0.467 238 P HA 0.504 nan 4.420 nan 0.000 0.275 238 P C -1.217 176.195 177.300 0.187 0.000 1.228 238 P CA -0.054 63.166 63.100 0.199 0.000 0.786 238 P CB 1.226 32.952 31.700 0.043 0.000 0.927 239 A N 2.961 125.881 122.820 0.167 0.000 2.435 239 A HA 0.745 5.060 4.320 -0.008 0.000 0.304 239 A C -0.963 176.685 177.584 0.105 0.000 1.064 239 A CA -0.750 51.355 52.037 0.114 0.000 0.727 239 A CB 0.988 20.042 19.000 0.089 0.000 1.284 239 A HN 0.440 nan 8.150 nan 0.000 0.415 240 I N 2.154 122.743 120.570 0.032 0.000 2.389 240 I HA 0.209 4.374 4.170 -0.008 0.000 0.288 240 I C -0.286 175.853 176.117 0.037 0.000 0.999 240 I CA -0.772 60.561 61.300 0.055 0.000 1.129 240 I CB 1.757 39.753 38.000 -0.006 0.000 1.288 240 I HN 0.687 nan 8.210 nan 0.000 0.444 241 N N 6.347 125.079 118.700 0.054 0.000 2.402 241 N HA 0.092 4.828 4.740 -0.008 0.000 0.259 241 N C 0.355 175.892 175.510 0.044 0.000 1.167 241 N CA 0.137 53.195 53.050 0.013 0.000 0.949 241 N CB 1.236 39.730 38.487 0.012 0.000 1.212 241 N HN 0.404 nan 8.380 nan 0.000 0.493 242 V N 3.716 123.646 119.914 0.027 0.000 2.685 242 V HA -0.077 4.038 4.120 -0.008 0.000 0.244 242 V C 2.089 178.207 176.094 0.040 0.000 1.054 242 V CA 0.916 63.240 62.300 0.040 0.000 1.076 242 V CB -0.804 31.045 31.823 0.043 0.000 0.725 242 V HN 0.679 nan 8.190 nan 0.000 0.467 243 N N 1.012 119.726 118.700 0.024 0.000 2.132 243 N HA -0.227 4.508 4.740 -0.008 0.000 0.191 243 N C 1.161 176.694 175.510 0.038 0.000 1.015 243 N CA 1.873 54.937 53.050 0.023 0.000 0.864 243 N CB -0.103 38.384 38.487 0.001 0.000 1.006 243 N HN 0.384 nan 8.380 nan 0.000 0.430 244 D N -0.681 119.750 120.400 0.051 0.000 2.340 244 D HA 0.131 4.767 4.640 -0.008 0.000 0.217 244 D C -0.295 176.049 176.300 0.074 0.000 1.081 244 D CA 0.106 54.147 54.000 0.069 0.000 0.842 244 D CB 0.065 40.925 40.800 0.100 0.000 0.934 244 D HN 0.091 nan 8.370 nan 0.000 0.511 245 S N 0.015 115.753 115.700 0.064 0.000 2.558 245 S HA 0.003 4.469 4.470 -0.008 0.000 0.288 245 S C 1.917 176.548 174.600 0.052 0.000 1.318 245 S CA -0.449 57.784 58.200 0.055 0.000 1.056 245 S CB 1.614 64.840 63.200 0.043 0.000 0.853 245 S HN -0.043 nan 8.310 nan 0.000 0.505 246 V N 3.436 123.366 119.914 0.027 0.000 2.343 246 V HA -0.190 3.925 4.120 -0.008 0.000 0.247 246 V C 2.628 178.840 176.094 0.197 0.000 1.051 246 V CA 2.179 64.488 62.300 0.014 0.000 1.036 246 V CB -1.669 30.010 31.823 -0.241 0.000 0.654 246 V HN 1.069 nan 8.190 nan 0.000 0.451 247 T N -2.424 112.195 114.554 0.108 0.000 2.962 247 T HA -0.147 4.198 4.350 -0.008 0.000 0.270 247 T C 1.770 176.537 174.700 0.112 0.000 1.088 247 T CA 1.143 63.260 62.100 0.029 0.000 1.127 247 T CB -0.006 68.739 68.868 -0.205 0.000 0.883 247 T HN 0.303 nan 8.240 nan 0.000 0.493 248 K N 1.957 122.417 120.400 0.101 0.000 2.035 248 K HA 0.023 4.339 4.320 -0.008 0.000 0.213 248 K C 2.835 179.493 176.600 0.096 0.000 1.027 248 K CA 1.606 57.940 56.287 0.079 0.000 0.950 248 K CB -0.933 31.597 32.500 0.049 0.000 0.790 248 K HN 0.462 nan 8.250 nan 0.000 0.448 249 S N 1.766 117.500 115.700 0.056 0.000 2.368 249 S HA -0.157 4.308 4.470 -0.008 0.000 0.226 249 S C 1.694 176.250 174.600 -0.073 0.000 1.044 249 S CA 1.339 59.540 58.200 0.002 0.000 1.062 249 S CB -0.367 62.833 63.200 -0.001 0.000 0.931 249 S HN 0.250 nan 8.310 nan 0.000 0.440 250 K N 0.141 120.481 120.400 -0.100 0.000 2.459 250 K HA 0.245 4.560 4.320 -0.008 0.000 0.193 250 K C 0.991 177.191 176.600 -0.666 0.000 1.030 250 K CA 0.436 56.500 56.287 -0.373 0.000 1.026 250 K CB -0.218 32.036 32.500 -0.411 0.000 0.809 250 K HN 0.565 nan 8.250 nan 0.000 0.504 251 F N 0.144 120.019 119.950 -0.125 0.000 2.532 251 F HA 0.033 4.555 4.527 -0.008 0.000 0.276 251 F C 2.185 177.948 175.800 -0.062 0.000 0.911 251 F CA 0.026 58.023 58.000 -0.004 0.000 1.196 251 F CB -0.324 38.722 39.000 0.077 0.000 1.087 251 F HN -0.079 nan 8.300 nan 0.000 0.775 252 D N 1.055 121.524 120.400 0.114 0.000 2.081 252 D HA -0.181 4.455 4.640 -0.008 0.000 0.194 252 D C 1.469 177.741 176.300 -0.046 0.000 0.986 252 D CA 2.090 56.106 54.000 0.026 0.000 0.837 252 D CB -0.399 40.455 40.800 0.090 0.000 0.985 252 D HN 0.105 nan 8.370 nan 0.000 0.448 253 N N 0.594 119.292 118.700 -0.004 0.000 2.094 253 N HA -0.166 4.569 4.740 -0.008 0.000 0.191 253 N C 1.700 177.129 175.510 -0.135 0.000 1.023 253 N CA 1.263 54.302 53.050 -0.019 0.000 0.857 253 N CB -0.262 38.201 38.487 -0.039 0.000 1.013 253 N HN 0.354 nan 8.380 nan 0.000 0.426 254 K N -0.385 119.850 120.400 -0.277 0.000 2.019 254 K HA -0.027 4.288 4.320 -0.008 0.000 0.209 254 K C 1.582 177.981 176.600 -0.335 0.000 1.032 254 K CA 0.781 56.823 56.287 -0.408 0.000 0.947 254 K CB -0.243 31.841 32.500 -0.693 0.000 0.757 254 K HN 0.049 nan 8.250 nan 0.000 0.444 255 Y N 0.463 120.683 120.300 -0.132 0.000 2.293 255 Y HA 0.030 4.576 4.550 -0.007 0.000 0.291 255 Y C 2.378 178.175 175.900 -0.172 0.000 1.137 255 Y CA 1.106 59.144 58.100 -0.104 0.000 1.202 255 Y CB -1.044 37.395 38.460 -0.035 0.000 0.990 255 Y HN 0.318 nan 8.280 nan 0.000 0.537 256 G N -0.774 107.870 108.800 -0.261 0.000 2.402 256 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.216 256 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.216 256 G C 1.731 176.314 174.900 -0.528 0.000 1.162 256 G CA 1.517 46.196 45.100 -0.703 0.000 0.777 256 G HN 0.343 nan 8.290 nan 0.000 0.539 257 T N 0.344 114.675 114.554 -0.371 0.000 2.720 257 T HA -0.143 4.202 4.350 -0.008 0.000 0.268 257 T C 2.288 177.001 174.700 0.022 0.000 1.037 257 T CA 1.367 63.473 62.100 0.011 0.000 1.144 257 T CB -0.151 68.734 68.868 0.027 0.000 0.864 257 T HN 0.358 nan 8.240 nan 0.000 0.444 258 R N 0.051 120.558 120.500 0.011 0.000 2.091 258 R HA -0.192 4.143 4.340 -0.008 0.000 0.238 258 R C 2.468 178.810 176.300 0.070 0.000 1.136 258 R CA 1.615 57.746 56.100 0.052 0.000 0.959 258 R CB -0.370 29.994 30.300 0.106 0.000 0.856 258 R HN 0.538 nan 8.270 nan 0.000 0.437 259 H N -0.116 118.955 119.070 0.001 0.000 2.307 259 H HA -0.034 4.517 4.556 -0.008 0.000 0.303 259 H C 1.860 177.212 175.328 0.039 0.000 1.073 259 H CA 2.014 58.071 56.048 0.016 0.000 1.338 259 H CB -0.047 29.720 29.762 0.009 0.000 1.389 259 H HN 0.384 nan 8.280 nan 0.000 0.503 260 S N 0.490 116.330 115.700 0.233 0.000 2.527 260 S HA -0.045 4.420 4.470 -0.008 0.000 0.222 260 S C 2.180 176.835 174.600 0.092 0.000 0.985 260 S CA 0.507 58.835 58.200 0.214 0.000 0.921 260 S CB -0.300 63.116 63.200 0.361 0.000 0.772 260 S HN 0.323 nan 8.310 nan 0.000 0.529 261 L N 2.556 123.816 121.223 0.062 0.000 2.005 261 L HA 0.140 4.476 4.340 -0.008 0.000 0.207 261 L C 2.199 179.071 176.870 0.002 0.000 1.072 261 L CA 1.851 56.710 54.840 0.031 0.000 0.744 261 L CB -0.621 41.449 42.059 0.018 0.000 0.895 261 L HN 0.514 nan 8.230 nan 0.000 0.433 262 I N -2.763 117.793 120.570 -0.023 0.000 2.676 262 I HA -0.106 4.059 4.170 -0.008 0.000 0.259 262 I C 1.946 178.035 176.117 -0.046 0.000 1.194 262 I CA 1.663 62.942 61.300 -0.035 0.000 1.473 262 I CB -0.639 37.334 38.000 -0.045 0.000 1.096 262 I HN 0.270 nan 8.210 nan 0.000 0.443 263 D N 1.540 121.901 120.400 -0.066 0.000 2.103 263 D HA -0.080 4.556 4.640 -0.008 0.000 0.199 263 D C 2.339 178.636 176.300 -0.005 0.000 0.978 263 D CA 1.833 55.802 54.000 -0.051 0.000 0.829 263 D CB -0.478 40.278 40.800 -0.073 0.000 0.981 263 D HN 0.373 nan 8.370 nan 0.000 0.464 264 G N 0.731 109.537 108.800 0.011 0.000 2.469 264 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.219 264 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.219 264 G C 1.871 176.778 174.900 0.012 0.000 1.150 264 G CA 0.920 46.031 45.100 0.018 0.000 0.763 264 G HN 0.388 nan 8.290 nan 0.000 0.561 265 I N 0.588 121.162 120.570 0.007 0.000 2.252 265 I HA -0.130 4.035 4.170 -0.008 0.000 0.245 265 I C 2.558 178.679 176.117 0.007 0.000 1.102 265 I CA 0.689 61.995 61.300 0.009 0.000 1.385 265 I CB -0.283 37.720 38.000 0.006 0.000 1.064 265 I HN 0.069 nan 8.210 nan 0.000 0.414 266 N N 1.195 119.895 118.700 0.001 0.000 2.043 266 N HA -0.154 4.582 4.740 -0.008 0.000 0.193 266 N C 1.963 177.476 175.510 0.006 0.000 1.037 266 N CA 1.448 54.498 53.050 0.000 0.000 0.851 266 N CB -0.277 38.205 38.487 -0.009 0.000 1.027 266 N HN 0.319 nan 8.380 nan 0.000 0.422 267 R N -0.102 120.403 120.500 0.008 0.000 2.062 267 R HA 0.031 4.366 4.340 -0.008 0.000 0.229 267 R C 2.342 178.647 176.300 0.009 0.000 1.128 267 R CA 1.144 57.251 56.100 0.011 0.000 0.960 267 R CB -0.682 29.627 30.300 0.016 0.000 0.855 267 R HN 0.233 nan 8.270 nan 0.000 0.432 268 G N 0.166 108.970 108.800 0.008 0.000 2.491 268 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.218 268 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.218 268 G C 1.499 176.407 174.900 0.013 0.000 1.180 268 G CA 1.816 46.921 45.100 0.007 0.000 0.774 268 G HN 0.505 nan 8.290 nan 0.000 0.562 269 T N -4.640 109.924 114.554 0.018 0.000 2.964 269 T HA 0.152 4.498 4.350 -0.008 0.000 0.250 269 T C 0.901 175.615 174.700 0.022 0.000 0.982 269 T CA 0.971 63.087 62.100 0.026 0.000 0.959 269 T CB 0.354 69.243 68.868 0.034 0.000 1.141 269 T HN 0.200 nan 8.240 nan 0.000 0.494 270 D N 1.761 122.170 120.400 0.015 0.000 2.911 270 D HA -0.129 4.507 4.640 -0.008 0.000 0.227 270 D C 0.260 176.569 176.300 0.014 0.000 1.164 270 D CA 0.895 54.902 54.000 0.012 0.000 0.782 270 D CB -1.517 39.290 40.800 0.011 0.000 1.094 270 D HN 0.857 nan 8.370 nan 0.000 0.425 271 A N 0.520 123.351 122.820 0.019 0.000 2.409 271 A HA 0.380 4.696 4.320 -0.008 0.000 0.267 271 A C 0.589 178.182 177.584 0.014 0.000 1.127 271 A CA -0.446 51.604 52.037 0.021 0.000 0.795 271 A CB 0.591 19.608 19.000 0.029 0.000 1.061 271 A HN 0.285 nan 8.150 nan 0.000 0.502 272 L N 3.512 124.743 121.223 0.012 0.000 2.706 272 L HA -0.079 4.256 4.340 -0.008 0.000 0.282 272 L C 0.883 177.760 176.870 0.011 0.000 1.219 272 L CA 0.826 55.672 54.840 0.010 0.000 0.935 272 L CB -0.295 41.770 42.059 0.009 0.000 1.204 272 L HN 0.733 nan 8.230 nan 0.000 0.491 273 I N 3.797 124.373 120.570 0.009 0.000 2.429 273 I HA 0.076 4.241 4.170 -0.008 0.000 0.247 273 I C 1.553 177.677 176.117 0.013 0.000 1.099 273 I CA 0.566 61.872 61.300 0.010 0.000 1.422 273 I CB -0.600 37.403 38.000 0.006 0.000 1.112 273 I HN 0.854 nan 8.210 nan 0.000 0.430 274 G N 0.515 109.323 108.800 0.013 0.000 2.187 274 G HA2 0.202 4.157 3.960 -0.008 0.000 0.239 274 G HA3 0.202 4.157 3.960 -0.008 0.000 0.239 274 G C 1.137 176.046 174.900 0.015 0.000 1.200 274 G CA 0.412 45.521 45.100 0.015 0.000 0.888 274 G HN 0.710 nan 8.290 nan 0.000 0.482 275 G N 1.313 110.123 108.800 0.018 0.000 2.212 275 G HA2 -0.273 3.683 3.960 -0.008 0.000 0.266 275 G HA3 -0.273 3.683 3.960 -0.008 0.000 0.266 275 G C 0.639 175.549 174.900 0.016 0.000 0.978 275 G CA 0.845 45.955 45.100 0.017 0.000 0.632 275 G HN 0.790 nan 8.290 nan 0.000 0.537 276 K N 0.619 121.028 120.400 0.016 0.000 2.144 276 K HA 0.477 4.792 4.320 -0.008 0.000 0.270 276 K C 0.402 177.010 176.600 0.014 0.000 1.005 276 K CA -0.576 55.721 56.287 0.015 0.000 0.932 276 K CB 1.174 33.683 32.500 0.015 0.000 1.021 276 K HN 0.260 nan 8.250 nan 0.000 0.462 277 K N 1.265 121.672 120.400 0.012 0.000 2.276 277 K HA 0.298 4.614 4.320 -0.008 0.000 0.283 277 K C -0.735 175.865 176.600 0.000 0.000 1.044 277 K CA -0.408 55.884 56.287 0.008 0.000 0.944 277 K CB 0.873 33.378 32.500 0.007 0.000 1.012 277 K HN 0.194 nan 8.250 nan 0.000 0.472 278 V N 4.747 124.656 119.914 -0.009 0.000 2.709 278 V HA 0.361 4.476 4.120 -0.008 0.000 0.308 278 V C -1.177 174.890 176.094 -0.044 0.000 1.062 278 V CA -1.055 61.231 62.300 -0.024 0.000 0.901 278 V CB 1.788 33.593 31.823 -0.030 0.000 1.003 278 V HN 0.546 nan 8.190 nan 0.000 0.425 279 L N 5.881 127.076 121.223 -0.046 0.000 2.319 279 L HA 0.632 4.967 4.340 -0.008 0.000 0.281 279 L C -0.804 176.028 176.870 -0.063 0.000 1.005 279 L CA -0.099 54.707 54.840 -0.057 0.000 0.828 279 L CB 1.314 43.343 42.059 -0.050 0.000 1.227 279 L HN 0.432 nan 8.230 nan 0.000 0.415 280 I N 4.705 125.226 120.570 -0.082 0.000 2.312 280 I HA 0.224 4.389 4.170 -0.008 0.000 0.290 280 I C -0.343 175.751 176.117 -0.039 0.000 1.008 280 I CA -0.305 60.955 61.300 -0.066 0.000 1.226 280 I CB 0.961 38.908 38.000 -0.089 0.000 1.371 280 I HN 0.563 nan 8.210 nan 0.000 0.468 281 C N 5.361 124.643 119.300 -0.030 0.000 2.373 281 C HA 0.692 5.148 4.460 -0.008 0.000 0.354 281 C C 0.939 175.931 174.990 0.003 0.000 1.249 281 C CA -0.208 58.797 59.018 -0.021 0.000 1.784 281 C CB -0.494 27.226 27.740 -0.032 0.000 2.408 281 C HN 1.069 nan 8.230 nan 0.000 0.542 282 G N 2.634 111.450 108.800 0.026 0.000 3.055 282 G HA2 -0.115 3.841 3.960 -0.008 0.000 0.686 282 G HA3 -0.115 3.841 3.960 -0.008 0.000 0.686 282 G C -1.120 173.854 174.900 0.122 0.000 1.087 282 G CA -0.638 44.494 45.100 0.053 0.000 0.779 282 G HN 0.806 nan 8.290 nan 0.000 0.599 283 Y N 2.592 122.875 120.300 -0.029 0.000 2.634 283 Y HA 0.519 5.064 4.550 -0.008 0.000 0.292 283 Y C 1.262 177.151 175.900 -0.018 0.000 0.996 283 Y CA 0.318 58.403 58.100 -0.025 0.000 1.165 283 Y CB 0.119 38.579 38.460 -0.000 0.000 1.194 283 Y HN 0.960 nan 8.280 nan 0.000 0.585 284 G N 0.008 108.757 108.800 -0.085 0.000 2.494 284 G HA2 0.004 3.959 3.960 -0.008 0.000 0.270 284 G HA3 0.004 3.959 3.960 -0.008 0.000 0.270 284 G C 0.576 175.333 174.900 -0.239 0.000 1.423 284 G CA 0.027 45.054 45.100 -0.121 0.000 1.055 284 G HN 0.246 nan 8.290 nan 0.000 0.536 285 D N -1.036 119.252 120.400 -0.187 0.000 2.116 285 D HA -0.151 4.485 4.640 -0.008 0.000 0.193 285 D C 2.750 178.918 176.300 -0.221 0.000 0.998 285 D CA 1.166 55.031 54.000 -0.226 0.000 0.836 285 D CB -0.455 40.241 40.800 -0.173 0.000 0.951 285 D HN 0.063 nan 8.370 nan 0.000 0.449 286 V N 1.072 120.901 119.914 -0.141 0.000 2.255 286 V HA -0.198 3.917 4.120 -0.008 0.000 0.247 286 V C 2.606 178.625 176.094 -0.126 0.000 1.051 286 V CA 2.191 64.432 62.300 -0.098 0.000 1.018 286 V CB -1.151 30.650 31.823 -0.036 0.000 0.641 286 V HN 0.258 nan 8.190 nan 0.000 0.445 287 G N -0.651 108.062 108.800 -0.146 0.000 2.418 287 G HA2 -0.245 3.711 3.960 -0.008 0.000 0.217 287 G HA3 -0.245 3.711 3.960 -0.008 0.000 0.217 287 G C 1.667 176.417 174.900 -0.249 0.000 1.158 287 G CA 0.895 45.918 45.100 -0.128 0.000 0.771 287 G HN 0.471 nan 8.290 nan 0.000 0.545 288 K N 0.054 120.133 120.400 -0.535 0.000 2.032 288 K HA -0.072 4.243 4.320 -0.008 0.000 0.209 288 K C 2.739 179.193 176.600 -0.245 0.000 1.048 288 K CA 1.132 57.037 56.287 -0.636 0.000 0.927 288 K CB -0.447 31.659 32.500 -0.657 0.000 0.712 288 K HN 0.275 nan 8.250 nan 0.000 0.441 289 G N 0.750 109.423 108.800 -0.212 0.000 2.418 289 G HA2 -0.263 3.693 3.960 -0.008 0.000 0.217 289 G HA3 -0.263 3.693 3.960 -0.008 0.000 0.217 289 G C 1.615 176.481 174.900 -0.056 0.000 1.158 289 G CA 1.056 46.087 45.100 -0.115 0.000 0.771 289 G HN 0.330 nan 8.290 nan 0.000 0.545 290 C N 0.970 120.228 119.300 -0.070 0.000 2.436 290 C HA 0.148 4.603 4.460 -0.008 0.000 0.277 290 C C 3.542 178.488 174.990 -0.073 0.000 1.241 290 C CA 0.888 59.874 59.018 -0.054 0.000 1.721 290 C CB -1.099 26.607 27.740 -0.057 0.000 2.043 290 C HN 0.577 nan 8.230 nan 0.000 0.472 291 A N 0.278 123.022 122.820 -0.125 0.000 1.903 291 A HA -0.301 4.014 4.320 -0.008 0.000 0.219 291 A C 2.139 179.694 177.584 -0.049 0.000 1.191 291 A CA 2.295 54.169 52.037 -0.273 0.000 0.638 291 A CB -0.793 17.873 19.000 -0.556 0.000 0.823 291 A HN 0.742 nan 8.150 nan 0.000 0.451 292 E N -0.510 119.731 120.200 0.069 0.000 2.031 292 E HA -0.137 4.208 4.350 -0.008 0.000 0.193 292 E C 2.314 178.971 176.600 0.096 0.000 0.994 292 E CA 1.029 57.519 56.400 0.150 0.000 0.800 292 E CB -0.262 29.518 29.700 0.133 0.000 0.752 292 E HN 0.554 nan 8.360 nan 0.000 0.447 293 A N 1.201 124.051 122.820 0.049 0.000 1.865 293 A HA -0.226 4.090 4.320 -0.008 0.000 0.217 293 A C 2.184 179.783 177.584 0.024 0.000 1.191 293 A CA 1.958 54.014 52.037 0.031 0.000 0.623 293 A CB -0.491 18.516 19.000 0.012 0.000 0.826 293 A HN 0.261 nan 8.150 nan 0.000 0.444 294 M N -0.394 119.210 119.600 0.006 0.000 2.086 294 M HA -0.136 4.340 4.480 -0.008 0.000 0.261 294 M C 2.130 178.454 176.300 0.040 0.000 1.067 294 M CA 1.995 57.298 55.300 0.004 0.000 1.116 294 M CB -1.251 31.331 32.600 -0.031 0.000 1.348 294 M HN 0.570 nan 8.290 nan 0.000 0.407 295 K N 0.184 120.635 120.400 0.085 0.000 2.020 295 K HA -0.166 4.149 4.320 -0.008 0.000 0.212 295 K C 2.002 178.662 176.600 0.100 0.000 1.050 295 K CA 1.908 58.286 56.287 0.152 0.000 0.929 295 K CB -0.543 32.135 32.500 0.296 0.000 0.714 295 K HN 0.407 nan 8.250 nan 0.000 0.443 296 G N 0.618 109.470 108.800 0.086 0.000 2.485 296 G HA2 -0.243 3.713 3.960 -0.008 0.000 0.221 296 G HA3 -0.243 3.713 3.960 -0.008 0.000 0.221 296 G C 1.256 176.179 174.900 0.038 0.000 1.115 296 G CA 0.445 45.580 45.100 0.058 0.000 0.751 296 G HN 0.395 nan 8.290 nan 0.000 0.567 297 Q N -0.187 119.633 119.800 0.033 0.000 2.444 297 Q HA 0.163 4.499 4.340 -0.008 0.000 0.206 297 Q C 1.718 177.733 176.000 0.025 0.000 0.948 297 Q CA 0.638 56.454 55.803 0.021 0.000 0.946 297 Q CB 0.460 29.206 28.738 0.012 0.000 1.027 297 Q HN 0.582 nan 8.270 nan 0.000 0.513 298 G N 0.477 109.299 108.800 0.036 0.000 2.157 298 G HA2 -0.252 3.704 3.960 -0.008 0.000 0.239 298 G HA3 -0.252 3.704 3.960 -0.008 0.000 0.239 298 G C 0.333 175.255 174.900 0.038 0.000 0.982 298 G CA 0.064 45.185 45.100 0.035 0.000 0.650 298 G HN 0.547 nan 8.290 nan 0.000 0.527 299 A N -0.234 122.611 122.820 0.042 0.000 2.366 299 A HA 0.736 5.051 4.320 -0.008 0.000 0.249 299 A C 0.738 178.354 177.584 0.054 0.000 1.084 299 A CA 0.081 52.139 52.037 0.036 0.000 0.794 299 A CB 0.294 19.307 19.000 0.021 0.000 1.034 299 A HN 0.504 nan 8.150 nan 0.000 0.491 300 R N 0.797 121.322 120.500 0.043 0.000 2.391 300 R HA 0.394 4.729 4.340 -0.008 0.000 0.310 300 R C -1.152 175.179 176.300 0.051 0.000 1.174 300 R CA -0.225 55.909 56.100 0.055 0.000 1.118 300 R CB 0.715 31.038 30.300 0.038 0.000 1.134 300 R HN 0.411 nan 8.270 nan 0.000 0.524 301 V N 2.292 122.257 119.914 0.085 0.000 2.465 301 V HA 0.280 4.395 4.120 -0.008 0.000 0.279 301 V C 0.255 176.366 176.094 0.028 0.000 1.045 301 V CA -0.290 62.012 62.300 0.003 0.000 0.938 301 V CB 1.480 33.221 31.823 -0.136 0.000 0.986 301 V HN 0.673 nan 8.190 nan 0.000 0.467 302 S N 3.168 118.844 115.700 -0.040 0.000 2.689 302 S HA 0.846 5.312 4.470 -0.008 0.000 0.306 302 S C -0.603 173.940 174.600 -0.094 0.000 1.104 302 S CA -0.683 57.500 58.200 -0.029 0.000 0.973 302 S CB 2.285 65.479 63.200 -0.010 0.000 1.121 302 S HN 0.445 nan 8.310 nan 0.000 0.523 303 V N 1.369 121.239 119.914 -0.074 0.000 3.007 303 V HA 0.767 4.883 4.120 -0.008 0.000 0.311 303 V C -0.251 175.811 176.094 -0.054 0.000 1.120 303 V CA -0.651 61.595 62.300 -0.089 0.000 0.980 303 V CB 2.382 34.115 31.823 -0.150 0.000 1.033 303 V HN 1.090 nan 8.190 nan 0.000 0.429 304 T N 0.538 115.071 114.554 -0.035 0.000 2.908 304 T HA 0.861 5.207 4.350 -0.008 0.000 0.290 304 T C -1.017 173.680 174.700 -0.003 0.000 1.034 304 T CA -0.558 61.525 62.100 -0.028 0.000 1.010 304 T CB 2.446 71.290 68.868 -0.041 0.000 1.068 304 T HN 0.604 nan 8.240 nan 0.000 0.481 305 E N 0.781 120.979 120.200 -0.003 0.000 2.407 305 E HA 0.316 4.661 4.350 -0.008 0.000 0.279 305 E C 0.522 177.126 176.600 0.007 0.000 1.012 305 E CA -0.550 55.860 56.400 0.015 0.000 0.800 305 E CB 2.069 31.788 29.700 0.031 0.000 1.276 305 E HN 0.834 nan 8.360 nan 0.000 0.452 306 I N -2.400 118.177 120.570 0.012 0.000 3.265 306 I HA 0.298 4.463 4.170 -0.008 0.000 0.282 306 I C 0.694 176.818 176.117 0.011 0.000 1.207 306 I CA 0.210 61.515 61.300 0.008 0.000 1.449 306 I CB 0.436 38.441 38.000 0.007 0.000 1.121 306 I HN 0.075 nan 8.210 nan 0.000 0.442 307 D N 3.096 123.508 120.400 0.020 0.000 2.317 307 D HA 0.222 4.857 4.640 -0.008 0.000 0.234 307 D C -1.595 174.719 176.300 0.022 0.000 1.112 307 D CA -2.454 51.558 54.000 0.021 0.000 0.840 307 D CB 1.884 42.702 40.800 0.029 0.000 1.078 307 D HN 0.029 nan 8.370 nan 0.000 0.486 308 P HA -0.075 nan 4.420 nan 0.000 0.221 308 P C 1.800 179.109 177.300 0.014 0.000 1.150 308 P CA 0.616 63.721 63.100 0.008 0.000 0.800 308 P CB 0.643 32.344 31.700 0.003 0.000 0.787 309 I N 0.456 121.038 120.570 0.021 0.000 2.163 309 I HA -0.225 3.941 4.170 -0.008 0.000 0.240 309 I C 2.454 178.603 176.117 0.054 0.000 1.081 309 I CA 1.380 62.697 61.300 0.028 0.000 1.353 309 I CB -0.921 37.093 38.000 0.024 0.000 1.054 309 I HN -0.055 nan 8.210 nan 0.000 0.407 310 N N 1.153 119.898 118.700 0.076 0.000 2.149 310 N HA -0.178 4.557 4.740 -0.008 0.000 0.188 310 N C 1.929 177.519 175.510 0.133 0.000 1.019 310 N CA 1.629 54.772 53.050 0.154 0.000 0.857 310 N CB -0.184 38.400 38.487 0.160 0.000 0.997 310 N HN 0.377 nan 8.380 nan 0.000 0.426 311 A N 1.341 124.190 122.820 0.048 0.000 1.930 311 A HA -0.074 4.242 4.320 -0.008 0.000 0.217 311 A C 2.193 179.751 177.584 -0.043 0.000 1.175 311 A CA 0.762 52.788 52.037 -0.018 0.000 0.627 311 A CB -0.518 18.475 19.000 -0.012 0.000 0.815 311 A HN 0.170 nan 8.150 nan 0.000 0.443 312 L N 0.161 121.376 121.223 -0.012 0.000 2.141 312 L HA -0.168 4.167 4.340 -0.008 0.000 0.209 312 L C 2.457 179.315 176.870 -0.019 0.000 1.094 312 L CA 2.060 56.889 54.840 -0.018 0.000 0.763 312 L CB -0.746 41.310 42.059 -0.005 0.000 0.908 312 L HN 0.520 nan 8.230 nan 0.000 0.437 313 Q N -0.841 118.972 119.800 0.022 0.000 2.124 313 Q HA -0.177 4.158 4.340 -0.008 0.000 0.202 313 Q C 2.224 178.215 176.000 -0.015 0.000 0.977 313 Q CA 1.642 57.487 55.803 0.071 0.000 0.850 313 Q CB -0.394 28.478 28.738 0.224 0.000 0.901 313 Q HN 0.653 nan 8.270 nan 0.000 0.429 314 A N 1.046 123.711 122.820 -0.259 0.000 1.872 314 A HA -0.129 4.186 4.320 -0.008 0.000 0.214 314 A C 2.133 179.598 177.584 -0.198 0.000 1.187 314 A CA 1.139 52.865 52.037 -0.518 0.000 0.614 314 A CB -0.455 18.009 19.000 -0.894 0.000 0.826 314 A HN 0.246 nan 8.150 nan 0.000 0.442 315 M N -1.077 118.435 119.600 -0.146 0.000 2.080 315 M HA -0.181 4.295 4.480 -0.008 0.000 0.260 315 M C 2.098 178.315 176.300 -0.138 0.000 1.068 315 M CA 1.402 56.634 55.300 -0.113 0.000 1.109 315 M CB -0.615 31.941 32.600 -0.073 0.000 1.342 315 M HN 0.259 nan 8.290 nan 0.000 0.405 316 M N 0.030 119.565 119.600 -0.109 0.000 2.435 316 M HA -0.154 4.321 4.480 -0.008 0.000 0.262 316 M C 1.180 177.392 176.300 -0.147 0.000 1.065 316 M CA 1.568 56.809 55.300 -0.098 0.000 1.076 316 M CB -1.190 31.380 32.600 -0.050 0.000 1.403 316 M HN 0.300 nan 8.290 nan 0.000 0.454 317 E N -1.138 118.919 120.200 -0.237 0.000 2.481 317 E HA 0.276 4.621 4.350 -0.008 0.000 0.198 317 E C 0.919 177.038 176.600 -0.801 0.000 1.027 317 E CA 0.314 56.486 56.400 -0.379 0.000 0.900 317 E CB 0.271 29.861 29.700 -0.182 0.000 0.993 317 E HN 0.589 nan 8.360 nan 0.000 0.482 318 G N 0.811 109.238 108.800 -0.621 0.000 2.131 318 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.223 318 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.223 318 G C -0.339 174.274 174.900 -0.479 0.000 0.990 318 G CA -0.392 44.406 45.100 -0.503 0.000 0.671 318 G HN 0.119 nan 8.290 nan 0.000 0.521 319 F N 1.524 121.422 119.950 -0.085 0.000 2.421 319 F HA 0.513 5.035 4.527 -0.008 0.000 0.337 319 F C 0.478 176.218 175.800 -0.102 0.000 1.105 319 F CA -2.048 55.894 58.000 -0.097 0.000 1.049 319 F CB 0.883 39.797 39.000 -0.143 0.000 1.139 319 F HN -0.105 nan 8.300 nan 0.000 0.479 320 D N 1.766 122.229 120.400 0.105 0.000 2.443 320 D HA 0.131 4.767 4.640 -0.008 0.000 0.239 320 D C -0.270 176.039 176.300 0.015 0.000 1.136 320 D CA 0.268 54.287 54.000 0.033 0.000 0.879 320 D CB 1.385 42.197 40.800 0.021 0.000 1.195 320 D HN 0.129 nan 8.370 nan 0.000 0.443 321 V N 3.025 122.931 119.914 -0.014 0.000 2.370 321 V HA 0.367 4.482 4.120 -0.008 0.000 0.279 321 V C 0.418 176.498 176.094 -0.024 0.000 1.029 321 V CA -0.458 61.823 62.300 -0.031 0.000 0.870 321 V CB 1.320 33.117 31.823 -0.043 0.000 0.984 321 V HN 0.419 nan 8.190 nan 0.000 0.451 322 V N 2.051 121.949 119.914 -0.028 0.000 3.159 322 V HA 0.839 4.955 4.120 -0.008 0.000 0.308 322 V C -0.070 176.003 176.094 -0.036 0.000 1.190 322 V CA -0.569 61.715 62.300 -0.027 0.000 1.037 322 V CB 2.095 33.903 31.823 -0.025 0.000 1.060 322 V HN 0.801 nan 8.190 nan 0.000 0.437 323 T N -0.632 113.900 114.554 -0.037 0.000 2.899 323 T HA 0.476 4.821 4.350 -0.008 0.000 0.284 323 T C 1.119 175.771 174.700 -0.080 0.000 1.004 323 T CA 0.211 62.281 62.100 -0.051 0.000 1.043 323 T CB 1.441 70.288 68.868 -0.035 0.000 1.013 323 T HN 0.855 nan 8.240 nan 0.000 0.518 324 V N 1.922 121.756 119.914 -0.134 0.000 2.252 324 V HA -0.193 3.922 4.120 -0.008 0.000 0.249 324 V C 2.783 178.776 176.094 -0.167 0.000 1.056 324 V CA 2.368 64.536 62.300 -0.220 0.000 1.022 324 V CB -1.185 30.351 31.823 -0.478 0.000 0.641 324 V HN 0.946 nan 8.190 nan 0.000 0.445 325 E N 0.447 120.579 120.200 -0.113 0.000 2.108 325 E HA -0.284 4.062 4.350 -0.008 0.000 0.203 325 E C 2.190 178.787 176.600 -0.005 0.000 1.022 325 E CA 2.023 58.425 56.400 0.002 0.000 0.823 325 E CB -0.329 29.396 29.700 0.042 0.000 0.744 325 E HN 0.913 nan 8.360 nan 0.000 0.456 326 E N -0.790 119.398 120.200 -0.021 0.000 2.371 326 E HA 0.071 4.416 4.350 -0.008 0.000 0.194 326 E C 1.439 178.028 176.600 -0.018 0.000 1.012 326 E CA 0.891 57.283 56.400 -0.014 0.000 0.860 326 E CB 0.261 29.953 29.700 -0.013 0.000 0.811 326 E HN 0.203 nan 8.360 nan 0.000 0.502 327 A N 0.508 123.309 122.820 -0.031 0.000 2.358 327 A HA 0.228 4.543 4.320 -0.008 0.000 0.223 327 A C 1.800 179.365 177.584 -0.031 0.000 1.218 327 A CA -0.265 51.755 52.037 -0.029 0.000 0.942 327 A CB -0.037 18.944 19.000 -0.032 0.000 1.005 327 A HN 0.204 nan 8.150 nan 0.000 0.514 328 I N 0.993 121.539 120.570 -0.041 0.000 2.194 328 I HA -0.196 3.970 4.170 -0.008 0.000 0.246 328 I C 2.158 178.264 176.117 -0.017 0.000 1.093 328 I CA 1.943 63.220 61.300 -0.038 0.000 1.355 328 I CB -0.319 37.657 38.000 -0.039 0.000 1.046 328 I HN 0.238 nan 8.210 nan 0.000 0.413 329 G N -1.028 107.765 108.800 -0.011 0.000 2.598 329 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.215 329 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.215 329 G C 1.275 176.173 174.900 -0.003 0.000 1.131 329 G CA 0.752 45.847 45.100 -0.008 0.000 0.785 329 G HN 0.400 nan 8.290 nan 0.000 0.539 330 D N 0.017 120.414 120.400 -0.004 0.000 2.407 330 D HA 0.241 4.877 4.640 -0.008 0.000 0.208 330 D C 1.221 177.522 176.300 0.002 0.000 1.083 330 D CA 0.036 54.037 54.000 0.001 0.000 0.844 330 D CB 0.766 41.566 40.800 -0.001 0.000 0.967 330 D HN 0.242 nan 8.370 nan 0.000 0.506 331 A N 1.049 123.868 122.820 -0.002 0.000 2.366 331 A HA 0.161 4.477 4.320 -0.008 0.000 0.272 331 A C 0.851 178.440 177.584 0.009 0.000 1.135 331 A CA -0.260 51.775 52.037 -0.002 0.000 0.804 331 A CB 0.707 19.698 19.000 -0.014 0.000 1.064 331 A HN -0.115 nan 8.150 nan 0.000 0.499 332 D N 1.218 121.625 120.400 0.013 0.000 2.249 332 D HA 0.097 4.732 4.640 -0.008 0.000 0.205 332 D C 0.097 176.411 176.300 0.023 0.000 0.962 332 D CA 1.484 55.498 54.000 0.024 0.000 0.860 332 D CB 0.250 41.063 40.800 0.023 0.000 0.955 332 D HN 0.581 nan 8.370 nan 0.000 0.505 333 I N 0.867 121.444 120.570 0.011 0.000 2.571 333 I HA 0.190 4.355 4.170 -0.008 0.000 0.289 333 I C -1.033 175.080 176.117 -0.006 0.000 1.115 333 I CA -0.754 60.550 61.300 0.008 0.000 1.045 333 I CB 2.989 40.993 38.000 0.007 0.000 1.238 333 I HN -0.412 nan 8.210 nan 0.000 0.424 334 V N 6.554 126.465 119.914 -0.005 0.000 2.487 334 V HA 0.564 4.679 4.120 -0.008 0.000 0.298 334 V C -0.354 175.732 176.094 -0.014 0.000 1.028 334 V CA -0.686 61.603 62.300 -0.017 0.000 0.860 334 V CB 2.270 34.082 31.823 -0.019 0.000 0.991 334 V HN 0.438 nan 8.190 nan 0.000 0.427 335 V N 3.528 123.429 119.914 -0.021 0.000 2.577 335 V HA 0.545 4.660 4.120 -0.008 0.000 0.303 335 V C 0.121 176.204 176.094 -0.018 0.000 1.042 335 V CA -0.548 61.743 62.300 -0.015 0.000 0.872 335 V CB 2.427 34.239 31.823 -0.017 0.000 0.998 335 V HN 0.997 nan 8.190 nan 0.000 0.423 336 T N 1.245 115.794 114.554 -0.009 0.000 2.837 336 T HA 0.768 5.113 4.350 -0.008 0.000 0.285 336 T C 0.106 174.805 174.700 -0.002 0.000 0.984 336 T CA -0.089 62.007 62.100 -0.007 0.000 1.049 336 T CB 1.792 70.659 68.868 -0.002 0.000 0.947 336 T HN 1.117 nan 8.240 nan 0.000 0.472 337 A N 2.294 125.113 122.820 -0.002 0.000 3.045 337 A HA 0.492 4.807 4.320 -0.008 0.000 0.244 337 A C 1.201 178.787 177.584 0.002 0.000 0.917 337 A CA 0.001 52.036 52.037 -0.002 0.000 1.075 337 A CB -0.206 18.785 19.000 -0.014 0.000 1.202 337 A HN 1.013 nan 8.150 nan 0.000 0.486 338 T N -4.830 109.730 114.554 0.010 0.000 3.000 338 T HA 0.394 4.739 4.350 -0.008 0.000 0.248 338 T C 1.613 176.326 174.700 0.022 0.000 1.034 338 T CA 1.113 63.222 62.100 0.015 0.000 1.060 338 T CB -0.007 68.870 68.868 0.015 0.000 0.983 338 T HN 1.851 nan 8.240 nan 0.000 0.482 339 G N 1.774 110.592 108.800 0.030 0.000 2.168 339 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.257 339 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.257 339 G C 0.011 174.945 174.900 0.056 0.000 0.997 339 G CA 0.430 45.557 45.100 0.046 0.000 0.708 339 G HN 0.824 nan 8.290 nan 0.000 0.520 340 N N 0.161 118.888 118.700 0.045 0.000 2.619 340 N HA 0.663 5.398 4.740 -0.008 0.000 0.294 340 N C 0.090 175.625 175.510 0.041 0.000 1.279 340 N CA -0.407 52.666 53.050 0.039 0.000 0.867 340 N CB 1.030 39.531 38.487 0.023 0.000 1.329 340 N HN 0.524 nan 8.380 nan 0.000 0.557 341 K N -0.418 119.998 120.400 0.027 0.000 2.238 341 K HA 0.468 4.784 4.320 -0.008 0.000 0.239 341 K C -1.144 175.465 176.600 0.015 0.000 0.987 341 K CA -0.450 55.850 56.287 0.021 0.000 0.857 341 K CB 0.958 33.460 32.500 0.003 0.000 1.154 341 K HN 0.392 nan 8.250 nan 0.000 0.439 342 D N 0.809 121.219 120.400 0.016 0.000 2.739 342 D HA -0.129 4.506 4.640 -0.008 0.000 0.240 342 D C 0.602 176.926 176.300 0.041 0.000 1.114 342 D CA 0.499 54.513 54.000 0.024 0.000 0.695 342 D CB -0.843 39.965 40.800 0.014 0.000 1.078 342 D HN 0.521 nan 8.370 nan 0.000 0.434 343 I N -0.632 119.959 120.570 0.033 0.000 2.385 343 I HA -0.007 4.158 4.170 -0.008 0.000 0.244 343 I C 1.329 177.464 176.117 0.030 0.000 1.089 343 I CA 0.936 62.246 61.300 0.017 0.000 1.410 343 I CB -0.067 37.932 38.000 -0.003 0.000 1.117 343 I HN 0.128 nan 8.210 nan 0.000 0.429 344 I N 2.698 123.307 120.570 0.064 0.000 2.420 344 I HA 0.296 4.462 4.170 -0.008 0.000 0.282 344 I C -0.232 175.983 176.117 0.163 0.000 1.019 344 I CA -0.406 60.965 61.300 0.117 0.000 1.130 344 I CB 1.409 39.425 38.000 0.027 0.000 1.262 344 I HN -0.012 nan 8.210 nan 0.000 0.454 345 M N 4.449 124.234 119.600 0.309 0.000 2.368 345 M HA 0.237 4.712 4.480 -0.008 0.000 0.311 345 M C 1.149 177.430 176.300 -0.031 0.000 1.168 345 M CA -0.824 54.499 55.300 0.038 0.000 1.044 345 M CB 1.127 33.657 32.600 -0.117 0.000 1.506 345 M HN 0.496 nan 8.290 nan 0.000 0.475 346 L N 1.962 123.149 121.223 -0.059 0.000 2.021 346 L HA -0.225 4.110 4.340 -0.008 0.000 0.215 346 L C 2.106 178.910 176.870 -0.110 0.000 1.074 346 L CA 2.286 57.096 54.840 -0.049 0.000 0.760 346 L CB -0.860 41.188 42.059 -0.019 0.000 0.889 346 L HN 0.896 nan 8.230 nan 0.000 0.433 347 E N -1.318 118.775 120.200 -0.178 0.000 2.187 347 E HA -0.319 4.027 4.350 -0.008 0.000 0.199 347 E C 1.966 178.423 176.600 -0.238 0.000 1.004 347 E CA 2.015 58.273 56.400 -0.237 0.000 0.813 347 E CB -0.277 29.241 29.700 -0.304 0.000 0.736 347 E HN 0.817 nan 8.360 nan 0.000 0.468 348 H N -0.170 118.849 119.070 -0.084 0.000 2.403 348 H HA 0.042 4.594 4.556 -0.008 0.000 0.298 348 H C 2.246 177.508 175.328 -0.110 0.000 1.059 348 H CA 1.190 57.188 56.048 -0.083 0.000 1.363 348 H CB 0.091 29.819 29.762 -0.058 0.000 1.410 348 H HN 0.184 nan 8.280 nan 0.000 0.528 349 I N 1.003 121.570 120.570 -0.005 0.000 2.208 349 I HA -0.264 3.902 4.170 -0.008 0.000 0.245 349 I C 2.041 177.986 176.117 -0.286 0.000 1.097 349 I CA 1.393 62.644 61.300 -0.081 0.000 1.363 349 I CB -0.270 37.723 38.000 -0.013 0.000 1.051 349 I HN 0.201 nan 8.210 nan 0.000 0.413 350 K N 1.001 121.136 120.400 -0.442 0.000 2.148 350 K HA -0.075 4.240 4.320 -0.008 0.000 0.204 350 K C 2.102 178.491 176.600 -0.352 0.000 1.050 350 K CA 1.310 57.196 56.287 -0.668 0.000 0.942 350 K CB -0.147 32.019 32.500 -0.557 0.000 0.724 350 K HN 0.323 nan 8.250 nan 0.000 0.446 351 A N 0.868 123.573 122.820 -0.191 0.000 2.206 351 A HA 0.024 4.340 4.320 -0.008 0.000 0.211 351 A C 0.953 178.495 177.584 -0.069 0.000 1.158 351 A CA 0.300 52.277 52.037 -0.100 0.000 0.761 351 A CB -0.272 18.704 19.000 -0.039 0.000 0.801 351 A HN 0.168 nan 8.150 nan 0.000 0.473 352 M N 0.940 120.492 119.600 -0.080 0.000 2.248 352 M HA 0.156 4.632 4.480 -0.008 0.000 0.337 352 M C 0.504 176.796 176.300 -0.013 0.000 1.121 352 M CA -0.026 55.253 55.300 -0.034 0.000 1.155 352 M CB 0.741 33.329 32.600 -0.021 0.000 1.514 352 M HN 0.384 nan 8.290 nan 0.000 0.452 353 K N 0.670 121.077 120.400 0.012 0.000 2.138 353 K HA 0.219 4.534 4.320 -0.008 0.000 0.251 353 K C -0.614 176.026 176.600 0.066 0.000 1.015 353 K CA -0.816 55.491 56.287 0.033 0.000 0.917 353 K CB 0.388 32.908 32.500 0.034 0.000 1.021 353 K HN 0.384 nan 8.250 nan 0.000 0.485 354 D N 0.529 120.986 120.400 0.094 0.000 2.424 354 D HA -0.028 4.607 4.640 -0.008 0.000 0.244 354 D C -0.191 176.253 176.300 0.239 0.000 1.134 354 D CA 0.621 54.718 54.000 0.161 0.000 0.881 354 D CB 0.086 40.999 40.800 0.188 0.000 1.191 354 D HN 0.748 nan 8.370 nan 0.000 0.445 355 H N 0.187 119.298 119.070 0.069 0.000 2.861 355 H HA -0.213 4.338 4.556 -0.008 0.000 0.289 355 H C -0.068 175.292 175.328 0.053 0.000 1.176 355 H CA 0.529 56.614 56.048 0.062 0.000 1.146 355 H CB -1.547 28.244 29.762 0.047 0.000 1.330 355 H HN 0.456 nan 8.280 nan 0.000 0.379 356 A N 0.849 123.733 122.820 0.106 0.000 2.425 356 A HA 0.487 4.802 4.320 -0.008 0.000 0.242 356 A C 0.805 178.427 177.584 0.063 0.000 1.077 356 A CA -0.125 51.955 52.037 0.072 0.000 0.781 356 A CB 0.515 19.544 19.000 0.049 0.000 1.020 356 A HN 0.320 nan 8.150 nan 0.000 0.494 357 I N 0.866 121.468 120.570 0.053 0.000 2.437 357 I HA 0.401 4.566 4.170 -0.008 0.000 0.298 357 I C -0.546 175.592 176.117 0.035 0.000 0.984 357 I CA -0.522 60.807 61.300 0.048 0.000 1.214 357 I CB 1.570 39.596 38.000 0.043 0.000 1.365 357 I HN 0.523 nan 8.210 nan 0.000 0.469 358 L N 5.093 126.339 121.223 0.039 0.000 2.409 358 L HA 0.868 5.204 4.340 -0.008 0.000 0.272 358 L C -0.396 176.492 176.870 0.029 0.000 0.980 358 L CA 0.170 55.026 54.840 0.027 0.000 0.826 358 L CB 1.630 43.703 42.059 0.023 0.000 1.268 358 L HN 0.660 nan 8.230 nan 0.000 0.407 359 G N 2.448 111.260 108.800 0.020 0.000 2.690 359 G HA2 0.404 4.359 3.960 -0.008 0.000 0.293 359 G HA3 0.404 4.359 3.960 -0.008 0.000 0.293 359 G C -1.948 172.962 174.900 0.017 0.000 1.399 359 G CA -0.735 44.379 45.100 0.024 0.000 0.890 359 G HN 0.609 nan 8.290 nan 0.000 0.485 360 N N 0.056 118.770 118.700 0.022 0.000 2.372 360 N HA 0.452 5.187 4.740 -0.008 0.000 0.291 360 N C -0.076 175.442 175.510 0.013 0.000 1.024 360 N CA -0.780 52.280 53.050 0.017 0.000 0.873 360 N CB 1.806 40.306 38.487 0.022 0.000 1.206 360 N HN 0.316 nan 8.380 nan 0.000 0.486 361 I N 1.748 122.324 120.570 0.009 0.000 4.081 361 I HA 0.427 4.593 4.170 -0.008 0.000 0.333 361 I C 1.075 177.197 176.117 0.008 0.000 1.413 361 I CA -0.337 60.968 61.300 0.008 0.000 1.110 361 I CB -0.082 37.928 38.000 0.017 0.000 1.082 361 I HN 0.655 nan 8.210 nan 0.000 0.402 362 G N -0.490 108.314 108.800 0.007 0.000 2.481 362 G HA2 -0.153 3.803 3.960 -0.008 0.000 0.251 362 G HA3 -0.153 3.803 3.960 -0.008 0.000 0.251 362 G C 0.517 175.418 174.900 0.000 0.000 1.492 362 G CA 0.362 45.471 45.100 0.014 0.000 1.060 362 G HN 0.417 nan 8.290 nan 0.000 0.553 363 H N -2.075 116.911 119.070 -0.140 0.000 2.486 363 H HA 0.344 4.895 4.556 -0.008 0.000 0.287 363 H C -0.042 174.999 175.328 -0.478 0.000 1.010 363 H CA 0.228 56.075 56.048 -0.334 0.000 1.324 363 H CB 0.165 29.646 29.762 -0.469 0.000 1.446 363 H HN 0.183 nan 8.280 nan 0.000 0.537 364 F N 0.078 119.958 119.950 -0.117 0.000 2.639 364 F HA 0.173 4.695 4.527 -0.008 0.000 0.339 364 F C 0.896 176.640 175.800 -0.092 0.000 1.071 364 F CA -1.066 56.835 58.000 -0.164 0.000 0.994 364 F CB 0.914 39.863 39.000 -0.085 0.000 1.341 364 F HN 0.093 nan 8.300 nan 0.000 0.498 365 D N -0.578 119.913 120.400 0.152 0.000 2.332 365 D HA -0.085 4.551 4.640 -0.008 0.000 0.244 365 D C 0.354 176.687 176.300 0.055 0.000 1.136 365 D CA 0.379 54.423 54.000 0.073 0.000 0.884 365 D CB -0.764 40.065 40.800 0.048 0.000 0.906 365 D HN 0.542 nan 8.370 nan 0.000 0.520 366 N N 0.089 118.831 118.700 0.070 0.000 2.203 366 N HA -0.044 4.691 4.740 -0.008 0.000 0.207 366 N C 0.933 176.463 175.510 0.034 0.000 1.130 366 N CA -0.244 52.826 53.050 0.034 0.000 0.861 366 N CB 0.031 38.525 38.487 0.011 0.000 1.005 366 N HN 0.177 nan 8.380 nan 0.000 0.507 367 E N 0.554 120.780 120.200 0.044 0.000 2.051 367 E HA -0.001 4.344 4.350 -0.008 0.000 0.192 367 E C 0.139 176.752 176.600 0.020 0.000 0.991 367 E CA 0.815 57.234 56.400 0.031 0.000 0.799 367 E CB 0.185 29.904 29.700 0.030 0.000 0.748 367 E HN 0.431 nan 8.360 nan 0.000 0.449 368 I N 2.060 122.639 120.570 0.015 0.000 2.365 368 I HA 0.007 4.172 4.170 -0.008 0.000 0.291 368 I C 0.229 176.340 176.117 -0.009 0.000 1.004 368 I CA -0.429 60.873 61.300 0.002 0.000 1.311 368 I CB 1.000 38.996 38.000 -0.008 0.000 1.401 368 I HN -0.169 nan 8.210 nan 0.000 0.491 369 D N 7.120 127.511 120.400 -0.015 0.000 2.671 369 D HA 0.032 4.668 4.640 -0.008 0.000 0.228 369 D C 1.222 177.479 176.300 -0.070 0.000 1.102 369 D CA 0.055 54.038 54.000 -0.030 0.000 1.044 369 D CB 0.454 41.241 40.800 -0.022 0.000 1.113 369 D HN 0.337 nan 8.370 nan 0.000 0.480 370 M N 1.009 120.566 119.600 -0.071 0.000 2.082 370 M HA -0.177 4.298 4.480 -0.008 0.000 0.258 370 M C 2.091 178.334 176.300 -0.094 0.000 1.069 370 M CA 1.253 56.489 55.300 -0.106 0.000 1.102 370 M CB -1.395 31.185 32.600 -0.035 0.000 1.336 370 M HN 0.401 nan 8.290 nan 0.000 0.404 371 A N 0.319 123.115 122.820 -0.040 0.000 1.877 371 A HA -0.039 4.277 4.320 -0.008 0.000 0.216 371 A C 2.474 180.039 177.584 -0.031 0.000 1.186 371 A CA 2.116 54.143 52.037 -0.017 0.000 0.620 371 A CB -1.558 17.441 19.000 -0.001 0.000 0.822 371 A HN 0.531 nan 8.150 nan 0.000 0.443 372 G N -0.418 108.357 108.800 -0.041 0.000 2.475 372 G HA2 -0.181 3.774 3.960 -0.008 0.000 0.220 372 G HA3 -0.181 3.774 3.960 -0.008 0.000 0.220 372 G C 1.471 176.334 174.900 -0.061 0.000 1.125 372 G CA 1.317 46.394 45.100 -0.038 0.000 0.755 372 G HN 0.472 nan 8.290 nan 0.000 0.565 373 L N 0.394 121.527 121.223 -0.150 0.000 2.044 373 L HA 0.146 4.481 4.340 -0.008 0.000 0.205 373 L C 2.601 179.300 176.870 -0.285 0.000 1.075 373 L CA 1.952 56.604 54.840 -0.313 0.000 0.747 373 L CB -0.602 41.054 42.059 -0.672 0.000 0.903 373 L HN 0.298 nan 8.230 nan 0.000 0.435 374 E N -0.776 119.325 120.200 -0.165 0.000 2.153 374 E HA -0.165 4.180 4.350 -0.008 0.000 0.194 374 E C 1.985 178.645 176.600 0.100 0.000 0.988 374 E CA 0.971 57.425 56.400 0.089 0.000 0.811 374 E CB -0.004 29.781 29.700 0.142 0.000 0.746 374 E HN 0.398 nan 8.360 nan 0.000 0.466 375 R N -0.186 120.338 120.500 0.039 0.000 2.317 375 R HA 0.068 4.403 4.340 -0.008 0.000 0.208 375 R C 2.030 178.356 176.300 0.043 0.000 0.914 375 R CA 0.672 56.798 56.100 0.043 0.000 1.060 375 R CB 0.358 30.676 30.300 0.029 0.000 1.015 375 R HN 0.105 nan 8.270 nan 0.000 0.498 376 S N -1.105 114.620 115.700 0.042 0.000 2.478 376 S HA 0.078 4.544 4.470 -0.008 0.000 0.222 376 S C 1.426 176.064 174.600 0.063 0.000 1.008 376 S CA 0.711 58.947 58.200 0.060 0.000 0.928 376 S CB 0.645 63.903 63.200 0.096 0.000 0.781 376 S HN 0.389 nan 8.310 nan 0.000 0.518 377 G N 0.734 109.563 108.800 0.048 0.000 2.159 377 G HA2 -0.015 3.940 3.960 -0.008 0.000 0.227 377 G HA3 -0.015 3.940 3.960 -0.008 0.000 0.227 377 G C 0.245 175.127 174.900 -0.030 0.000 0.986 377 G CA -0.043 45.075 45.100 0.030 0.000 0.651 377 G HN 1.202 nan 8.290 nan 0.000 0.523 378 A N 0.207 122.946 122.820 -0.135 0.000 2.366 378 A HA 0.755 5.070 4.320 -0.008 0.000 0.249 378 A C 0.892 178.459 177.584 -0.029 0.000 1.084 378 A CA 1.105 52.948 52.037 -0.323 0.000 0.794 378 A CB 0.416 18.960 19.000 -0.761 0.000 1.034 378 A HN 1.838 nan 8.150 nan 0.000 0.491 379 T N -0.032 114.460 114.554 -0.103 0.000 2.771 379 T HA 0.508 4.853 4.350 -0.008 0.000 0.281 379 T C -0.121 174.338 174.700 -0.403 0.000 0.982 379 T CA -0.682 61.312 62.100 -0.176 0.000 0.978 379 T CB 0.609 69.396 68.868 -0.134 0.000 0.930 379 T HN 0.702 nan 8.240 nan 0.000 0.447 380 R N 3.199 123.239 120.500 -0.767 0.000 2.265 380 R HA 0.550 4.885 4.340 -0.008 0.000 0.314 380 R C -1.292 174.652 176.300 -0.593 0.000 1.053 380 R CA -0.533 54.850 56.100 -1.195 0.000 0.931 380 R CB 0.710 30.069 30.300 -1.569 0.000 1.024 380 R HN 0.607 nan 8.270 nan 0.000 0.457 381 V N 5.625 125.254 119.914 -0.475 0.000 2.444 381 V HA 0.167 4.283 4.120 -0.008 0.000 0.294 381 V C 0.069 176.021 176.094 -0.236 0.000 1.022 381 V CA -0.932 61.205 62.300 -0.272 0.000 0.850 381 V CB 1.476 33.194 31.823 -0.173 0.000 0.992 381 V HN 0.799 nan 8.190 nan 0.000 0.426 382 N N 3.407 121.998 118.700 -0.182 0.000 2.497 382 N HA 0.157 4.893 4.740 -0.008 0.000 0.268 382 N C 0.613 176.071 175.510 -0.086 0.000 1.171 382 N CA -0.177 52.796 53.050 -0.129 0.000 0.948 382 N CB 1.957 40.382 38.487 -0.103 0.000 1.069 382 N HN 0.405 nan 8.380 nan 0.000 0.460 383 V N 3.914 123.790 119.914 -0.064 0.000 2.426 383 V HA 0.005 4.120 4.120 -0.008 0.000 0.242 383 V C 0.654 176.728 176.094 -0.033 0.000 1.036 383 V CA 1.257 63.534 62.300 -0.037 0.000 1.044 383 V CB -0.343 31.468 31.823 -0.019 0.000 0.688 383 V HN 0.822 nan 8.190 nan 0.000 0.462 384 K N -1.194 119.183 120.400 -0.039 0.000 2.670 384 K HA 0.349 4.665 4.320 -0.008 0.000 0.289 384 K C -3.353 173.213 176.600 -0.057 0.000 1.045 384 K CA -1.721 54.543 56.287 -0.037 0.000 0.834 384 K CB 0.532 33.017 32.500 -0.025 0.000 1.531 384 K HN -0.202 nan 8.250 nan 0.000 0.376 385 P HA 0.050 nan 4.420 nan 0.000 0.264 385 P C -0.906 176.303 177.300 -0.152 0.000 1.193 385 P CA 0.718 63.755 63.100 -0.104 0.000 0.763 385 P CB 0.408 32.067 31.700 -0.067 0.000 0.810 386 Q N -0.601 119.047 119.800 -0.254 0.000 2.460 386 Q HA -0.139 4.196 4.340 -0.008 0.000 0.248 386 Q C -0.732 175.199 176.000 -0.114 0.000 0.847 386 Q CA 1.017 56.651 55.803 -0.281 0.000 1.214 386 Q CB -2.103 26.453 28.738 -0.303 0.000 1.523 386 Q HN 0.280 nan 8.270 nan 0.000 0.602 387 V N 0.775 120.645 119.914 -0.073 0.000 2.462 387 V HA 0.452 4.567 4.120 -0.008 0.000 0.288 387 V C -0.506 175.577 176.094 -0.019 0.000 1.020 387 V CA -0.797 61.490 62.300 -0.022 0.000 0.857 387 V CB 1.978 33.791 31.823 -0.017 0.000 1.013 387 V HN 0.052 nan 8.190 nan 0.000 0.431 388 D N 3.751 124.165 120.400 0.024 0.000 2.505 388 D HA 0.470 5.105 4.640 -0.008 0.000 0.249 388 D C -0.753 175.558 176.300 0.018 0.000 1.082 388 D CA -0.434 53.554 54.000 -0.021 0.000 0.839 388 D CB 3.244 44.063 40.800 0.030 0.000 1.317 388 D HN 0.395 nan 8.370 nan 0.000 0.497 389 L N 2.996 124.160 121.223 -0.098 0.000 2.265 389 L HA 0.384 4.720 4.340 -0.008 0.000 0.288 389 L C -1.404 175.367 176.870 -0.164 0.000 1.058 389 L CA -0.229 54.566 54.840 -0.074 0.000 0.809 389 L CB 0.439 42.446 42.059 -0.087 0.000 1.179 389 L HN 0.277 nan 8.230 nan 0.000 0.429 390 W N 3.985 125.230 121.300 -0.091 0.000 2.529 390 W HA 0.630 5.286 4.660 -0.007 0.000 0.321 390 W C -0.312 176.119 176.519 -0.148 0.000 1.047 390 W CA -0.415 56.848 57.345 -0.137 0.000 1.216 390 W CB 2.145 31.521 29.460 -0.140 0.000 1.357 390 W HN 0.367 nan 8.180 nan 0.000 0.489 391 T N 3.613 118.164 114.554 -0.006 0.000 2.841 391 T HA 0.513 4.858 4.350 -0.008 0.000 0.283 391 T C -1.223 173.395 174.700 -0.135 0.000 1.000 391 T CA -0.599 61.503 62.100 0.003 0.000 0.977 391 T CB 0.762 69.633 68.868 0.005 0.000 0.979 391 T HN -0.038 nan 8.240 nan 0.000 0.446 392 F N 1.488 121.488 119.950 0.083 0.000 2.388 392 F HA 0.492 5.014 4.527 -0.008 0.000 0.358 392 F C 1.402 177.233 175.800 0.051 0.000 1.122 392 F CA -0.724 57.318 58.000 0.069 0.000 1.056 392 F CB 1.416 40.448 39.000 0.053 0.000 1.155 392 F HN 0.778 nan 8.300 nan 0.000 0.461 393 G N 1.695 110.588 108.800 0.155 0.000 2.430 393 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.216 393 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.216 393 G C 1.300 176.265 174.900 0.109 0.000 1.146 393 G CA 0.745 45.908 45.100 0.105 0.000 0.793 393 G HN 0.659 nan 8.290 nan 0.000 0.537 394 D N 1.298 121.775 120.400 0.128 0.000 2.104 394 D HA -0.170 4.465 4.640 -0.008 0.000 0.194 394 D C 2.345 178.697 176.300 0.086 0.000 0.994 394 D CA 2.149 56.207 54.000 0.096 0.000 0.830 394 D CB -1.242 39.612 40.800 0.089 0.000 0.959 394 D HN 0.407 nan 8.370 nan 0.000 0.452 395 T N -4.620 110.000 114.554 0.110 0.000 3.051 395 T HA 0.345 4.690 4.350 -0.008 0.000 0.255 395 T C 1.872 176.628 174.700 0.094 0.000 1.085 395 T CA 0.833 62.980 62.100 0.078 0.000 1.109 395 T CB -0.166 68.728 68.868 0.042 0.000 0.921 395 T HN 0.513 nan 8.240 nan 0.000 0.488 396 G N 1.666 110.543 108.800 0.128 0.000 2.159 396 G HA2 -0.242 3.714 3.960 -0.008 0.000 0.256 396 G HA3 -0.242 3.714 3.960 -0.008 0.000 0.256 396 G C 0.124 175.104 174.900 0.134 0.000 0.977 396 G CA -0.015 45.154 45.100 0.115 0.000 0.652 396 G HN 0.680 nan 8.290 nan 0.000 0.531 397 R N 0.481 121.080 120.500 0.165 0.000 2.368 397 R HA 0.592 4.927 4.340 -0.008 0.000 0.302 397 R C -0.384 176.040 176.300 0.207 0.000 1.002 397 R CA -0.090 56.108 56.100 0.162 0.000 0.929 397 R CB 1.408 31.777 30.300 0.115 0.000 1.073 397 R HN 0.240 nan 8.270 nan 0.000 0.464 398 S N 2.396 118.161 115.700 0.108 0.000 2.532 398 S HA 0.532 4.998 4.470 -0.008 0.000 0.301 398 S C -0.436 174.139 174.600 -0.041 0.000 1.083 398 S CA -0.759 57.453 58.200 0.020 0.000 1.025 398 S CB 1.608 64.700 63.200 -0.181 0.000 1.056 398 S HN 0.333 nan 8.310 nan 0.000 0.494 399 I N 1.579 122.198 120.570 0.082 0.000 2.530 399 I HA 0.452 4.618 4.170 -0.008 0.000 0.297 399 I C -0.814 175.355 176.117 0.087 0.000 1.011 399 I CA -0.587 60.765 61.300 0.087 0.000 1.107 399 I CB 1.500 39.600 38.000 0.166 0.000 1.285 399 I HN 0.581 nan 8.210 nan 0.000 0.436 400 I N 6.204 126.808 120.570 0.057 0.000 2.304 400 I HA 0.303 4.469 4.170 -0.008 0.000 0.291 400 I C -0.623 175.564 176.117 0.116 0.000 1.018 400 I CA -0.386 60.962 61.300 0.081 0.000 1.260 400 I CB 0.905 38.939 38.000 0.058 0.000 1.390 400 I HN 0.113 nan 8.210 nan 0.000 0.475 401 V N 7.639 127.660 119.914 0.179 0.000 2.435 401 V HA 0.425 4.540 4.120 -0.008 0.000 0.290 401 V C 0.084 176.250 176.094 0.121 0.000 1.030 401 V CA -0.666 61.729 62.300 0.158 0.000 0.881 401 V CB 1.748 33.700 31.823 0.215 0.000 0.983 401 V HN 0.456 nan 8.190 nan 0.000 0.445 402 L N 3.372 124.643 121.223 0.081 0.000 2.309 402 L HA 0.427 4.762 4.340 -0.008 0.000 0.282 402 L C 0.989 177.897 176.870 0.063 0.000 1.036 402 L CA -0.412 54.461 54.840 0.054 0.000 0.806 402 L CB 1.636 43.718 42.059 0.038 0.000 1.220 402 L HN 0.829 nan 8.230 nan 0.000 0.429 403 S N 1.456 117.168 115.700 0.021 0.000 3.473 403 S HA -0.223 4.243 4.470 -0.008 0.000 0.339 403 S C 0.687 175.410 174.600 0.205 0.000 1.148 403 S CA 1.282 59.498 58.200 0.027 0.000 0.969 403 S CB -1.215 62.060 63.200 0.126 0.000 0.936 403 S HN 0.942 nan 8.310 nan 0.000 0.530 404 E N -1.822 118.482 120.200 0.174 0.000 2.722 404 E HA -0.252 4.093 4.350 -0.008 0.000 0.265 404 E C 0.842 177.550 176.600 0.180 0.000 1.081 404 E CA 0.764 57.308 56.400 0.240 0.000 0.781 404 E CB -1.944 27.963 29.700 0.346 0.000 1.372 404 E HN 1.523 nan 8.360 nan 0.000 0.423 405 G N -0.194 108.685 108.800 0.130 0.000 2.143 405 G HA2 -0.356 3.599 3.960 -0.008 0.000 0.248 405 G HA3 -0.356 3.599 3.960 -0.008 0.000 0.248 405 G C 0.194 175.142 174.900 0.081 0.000 0.991 405 G CA 0.484 45.632 45.100 0.080 0.000 0.689 405 G HN 0.175 nan 8.290 nan 0.000 0.522 406 R N -0.013 120.560 120.500 0.122 0.000 2.549 406 R HA 0.520 4.856 4.340 -0.008 0.000 0.267 406 R C 1.360 177.695 176.300 0.058 0.000 1.045 406 R CA -0.802 55.346 56.100 0.079 0.000 1.115 406 R CB 0.459 30.833 30.300 0.124 0.000 1.121 406 R HN 0.565 nan 8.270 nan 0.000 0.543 407 L N 1.659 122.877 121.223 -0.010 0.000 2.737 407 L HA -0.053 4.282 4.340 -0.008 0.000 0.275 407 L C 1.464 178.340 176.870 0.009 0.000 1.179 407 L CA -0.260 54.567 54.840 -0.021 0.000 0.970 407 L CB -0.455 41.562 42.059 -0.069 0.000 1.268 407 L HN 0.600 nan 8.230 nan 0.000 0.485 408 L N 1.939 123.175 121.223 0.022 0.000 2.201 408 L HA -0.115 4.220 4.340 -0.008 0.000 0.212 408 L C 2.308 179.190 176.870 0.020 0.000 1.105 408 L CA 1.645 56.504 54.840 0.031 0.000 0.775 408 L CB -1.066 41.011 42.059 0.029 0.000 0.913 408 L HN 0.838 nan 8.230 nan 0.000 0.440 409 N N 1.274 119.977 118.700 0.006 0.000 2.135 409 N HA -0.174 4.562 4.740 -0.008 0.000 0.186 409 N C 1.722 177.226 175.510 -0.010 0.000 1.027 409 N CA 2.023 55.082 53.050 0.014 0.000 0.849 409 N CB -0.995 37.516 38.487 0.040 0.000 1.002 409 N HN 0.503 nan 8.380 nan 0.000 0.425 410 L N 0.033 121.210 121.223 -0.078 0.000 2.291 410 L HA 0.142 4.477 4.340 -0.008 0.000 0.214 410 L C 2.504 179.374 176.870 -0.000 0.000 1.120 410 L CA 1.226 56.007 54.840 -0.098 0.000 0.799 410 L CB -0.413 41.463 42.059 -0.304 0.000 0.925 410 L HN 0.365 nan 8.230 nan 0.000 0.446 411 G N -1.064 107.759 108.800 0.039 0.000 2.459 411 G HA2 -0.111 3.844 3.960 -0.008 0.000 0.213 411 G HA3 -0.111 3.844 3.960 -0.008 0.000 0.213 411 G C 1.337 176.259 174.900 0.036 0.000 1.155 411 G CA 0.036 45.200 45.100 0.107 0.000 0.811 411 G HN 0.293 nan 8.290 nan 0.000 0.534 412 N N 0.247 118.959 118.700 0.021 0.000 2.254 412 N HA 0.339 5.074 4.740 -0.008 0.000 0.190 412 N C 0.874 176.398 175.510 0.024 0.000 1.107 412 N CA 0.632 53.686 53.050 0.007 0.000 0.869 412 N CB 1.199 39.688 38.487 0.004 0.000 0.983 412 N HN 0.387 nan 8.380 nan 0.000 0.487 413 A N 0.394 123.236 122.820 0.037 0.000 3.069 413 A HA 0.357 4.672 4.320 -0.008 0.000 0.173 413 A C 0.536 178.160 177.584 0.067 0.000 0.939 413 A CA 0.223 52.292 52.037 0.054 0.000 1.472 413 A CB -0.060 18.972 19.000 0.054 0.000 2.157 413 A HN 0.100 nan 8.150 nan 0.000 0.821 414 T N -2.514 112.087 114.554 0.079 0.000 3.275 414 T HA 0.519 4.864 4.350 -0.008 0.000 0.298 414 T C 1.174 175.910 174.700 0.060 0.000 0.988 414 T CA 1.273 63.423 62.100 0.082 0.000 0.936 414 T CB -0.321 68.613 68.868 0.110 0.000 1.159 414 T HN 2.512 nan 8.240 nan 0.000 0.519 415 G N 1.964 110.786 108.800 0.037 0.000 2.578 415 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.275 415 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.275 415 G C -0.437 174.551 174.900 0.146 0.000 1.271 415 G CA -0.162 44.938 45.100 0.001 0.000 0.941 415 G HN 0.864 nan 8.290 nan 0.000 0.564 416 H N 2.219 121.300 119.070 0.017 0.000 2.629 416 H HA 0.362 4.914 4.556 -0.008 0.000 0.357 416 H C -1.563 173.724 175.328 -0.068 0.000 1.121 416 H CA -0.819 55.227 56.048 -0.002 0.000 1.406 416 H CB 0.876 30.612 29.762 -0.043 0.000 1.456 416 H HN 0.456 nan 8.280 nan 0.000 0.579 417 P HA -0.023 nan 4.420 nan 0.000 0.272 417 P C 0.300 177.570 177.300 -0.051 0.000 1.240 417 P CA -0.174 62.837 63.100 -0.149 0.000 0.791 417 P CB 1.035 32.461 31.700 -0.458 0.000 0.978 418 S N 0.422 116.113 115.700 -0.014 0.000 2.369 418 S HA -0.223 4.242 4.470 -0.008 0.000 0.225 418 S C 1.596 176.206 174.600 0.016 0.000 1.043 418 S CA 1.481 59.683 58.200 0.004 0.000 1.074 418 S CB -1.216 62.005 63.200 0.035 0.000 0.962 418 S HN 0.517 nan 8.310 nan 0.000 0.433 419 F N 1.869 121.780 119.950 -0.064 0.000 2.154 419 F HA -0.163 4.360 4.527 -0.008 0.000 0.301 419 F C 2.208 177.947 175.800 -0.103 0.000 1.087 419 F CA 0.983 58.959 58.000 -0.040 0.000 1.274 419 F CB -0.390 38.593 39.000 -0.029 0.000 1.009 419 F HN -0.027 nan 8.300 nan 0.000 0.485 420 V N -0.287 119.682 119.914 0.090 0.000 2.307 420 V HA -0.313 3.803 4.120 -0.008 0.000 0.245 420 V C 2.370 178.372 176.094 -0.155 0.000 1.045 420 V CA 1.670 63.960 62.300 -0.017 0.000 1.024 420 V CB -0.473 31.331 31.823 -0.031 0.000 0.651 420 V HN 0.243 nan 8.190 nan 0.000 0.449 421 M N -0.183 119.294 119.600 -0.205 0.000 2.213 421 M HA -0.101 4.375 4.480 -0.008 0.000 0.263 421 M C 2.482 178.519 176.300 -0.438 0.000 1.062 421 M CA 1.704 56.715 55.300 -0.482 0.000 1.105 421 M CB -1.761 30.477 32.600 -0.603 0.000 1.385 421 M HN 0.467 nan 8.290 nan 0.000 0.417 422 S N 0.826 116.386 115.700 -0.233 0.000 2.392 422 S HA -0.210 4.256 4.470 -0.008 0.000 0.232 422 S C 1.767 176.284 174.600 -0.138 0.000 1.041 422 S CA 1.941 60.073 58.200 -0.112 0.000 1.026 422 S CB -0.151 62.987 63.200 -0.103 0.000 0.845 422 S HN 0.481 nan 8.310 nan 0.000 0.465 423 N N 1.069 119.526 118.700 -0.404 0.000 2.039 423 N HA -0.001 4.734 4.740 -0.008 0.000 0.193 423 N C 2.041 177.466 175.510 -0.140 0.000 1.044 423 N CA 1.823 54.648 53.050 -0.376 0.000 0.847 423 N CB -0.747 37.471 38.487 -0.449 0.000 1.030 423 N HN 0.383 nan 8.380 nan 0.000 0.422 424 S N 0.162 115.774 115.700 -0.147 0.000 2.370 424 S HA -0.077 4.388 4.470 -0.008 0.000 0.226 424 S C 1.611 176.290 174.600 0.131 0.000 1.033 424 S CA 0.927 59.097 58.200 -0.050 0.000 1.011 424 S CB -0.375 62.730 63.200 -0.158 0.000 0.852 424 S HN 0.232 nan 8.310 nan 0.000 0.457 425 F N 1.735 121.676 119.950 -0.016 0.000 2.234 425 F HA 0.225 4.747 4.527 -0.008 0.000 0.296 425 F C 2.610 178.394 175.800 -0.027 0.000 1.089 425 F CA -0.275 57.715 58.000 -0.016 0.000 1.343 425 F CB -1.542 37.441 39.000 -0.029 0.000 1.040 425 F HN 0.163 nan 8.300 nan 0.000 0.498 426 A N 0.801 123.715 122.820 0.155 0.000 1.892 426 A HA -0.294 4.021 4.320 -0.008 0.000 0.218 426 A C 2.068 179.680 177.584 0.045 0.000 1.188 426 A CA 2.375 54.457 52.037 0.075 0.000 0.631 426 A CB -1.345 17.706 19.000 0.085 0.000 0.822 426 A HN 0.448 nan 8.150 nan 0.000 0.447 427 N N -1.092 117.639 118.700 0.052 0.000 2.149 427 N HA -0.193 4.542 4.740 -0.008 0.000 0.188 427 N C 1.958 177.496 175.510 0.046 0.000 1.019 427 N CA 1.566 54.639 53.050 0.039 0.000 0.857 427 N CB -0.180 38.331 38.487 0.039 0.000 0.997 427 N HN 0.609 nan 8.380 nan 0.000 0.426 428 Q N 0.165 120.018 119.800 0.088 0.000 2.020 428 Q HA -0.057 4.279 4.340 -0.008 0.000 0.202 428 Q C 1.861 177.866 176.000 0.009 0.000 0.982 428 Q CA 1.706 57.551 55.803 0.070 0.000 0.838 428 Q CB -0.479 28.335 28.738 0.127 0.000 0.899 428 Q HN 0.256 nan 8.270 nan 0.000 0.423 429 T N 0.514 115.061 114.554 -0.011 0.000 2.684 429 T HA -0.145 4.200 4.350 -0.008 0.000 0.267 429 T C 1.764 176.406 174.700 -0.096 0.000 1.036 429 T CA 1.503 63.561 62.100 -0.070 0.000 1.148 429 T CB -0.320 68.492 68.868 -0.094 0.000 0.863 429 T HN 0.223 nan 8.240 nan 0.000 0.436 430 I N 1.129 121.651 120.570 -0.081 0.000 2.179 430 I HA -0.204 3.962 4.170 -0.008 0.000 0.242 430 I C 2.790 178.884 176.117 -0.037 0.000 1.088 430 I CA 1.293 62.542 61.300 -0.083 0.000 1.357 430 I CB -0.353 37.621 38.000 -0.044 0.000 1.051 430 I HN 0.195 nan 8.210 nan 0.000 0.409 431 A N -0.471 122.338 122.820 -0.019 0.000 2.015 431 A HA -0.192 4.123 4.320 -0.008 0.000 0.219 431 A C 2.244 179.808 177.584 -0.033 0.000 1.163 431 A CA 1.152 53.178 52.037 -0.018 0.000 0.646 431 A CB -0.364 18.630 19.000 -0.010 0.000 0.806 431 A HN 0.414 nan 8.150 nan 0.000 0.448 432 Q N -0.262 119.521 119.800 -0.030 0.000 2.079 432 Q HA -0.093 4.243 4.340 -0.008 0.000 0.200 432 Q C 2.157 178.174 176.000 0.029 0.000 0.974 432 Q CA 1.318 57.107 55.803 -0.023 0.000 0.840 432 Q CB -0.340 28.368 28.738 -0.051 0.000 0.898 432 Q HN 0.771 nan 8.270 nan 0.000 0.430 433 I N 1.135 121.708 120.570 0.004 0.000 2.163 433 I HA -0.281 3.884 4.170 -0.008 0.000 0.243 433 I C 2.303 178.487 176.117 0.112 0.000 1.085 433 I CA 1.140 62.476 61.300 0.060 0.000 1.347 433 I CB -0.306 37.664 38.000 -0.050 0.000 1.044 433 I HN 0.165 nan 8.210 nan 0.000 0.408 434 E N 0.846 121.090 120.200 0.074 0.000 2.031 434 E HA -0.191 4.154 4.350 -0.008 0.000 0.193 434 E C 2.363 179.015 176.600 0.087 0.000 0.994 434 E CA 1.307 57.775 56.400 0.114 0.000 0.800 434 E CB -0.441 29.339 29.700 0.133 0.000 0.752 434 E HN 0.488 nan 8.360 nan 0.000 0.447 435 L N -0.091 121.087 121.223 -0.076 0.000 2.046 435 L HA -0.140 4.195 4.340 -0.008 0.000 0.208 435 L C 2.546 179.432 176.870 0.026 0.000 1.077 435 L CA 1.084 55.814 54.840 -0.183 0.000 0.747 435 L CB -0.390 41.518 42.059 -0.252 0.000 0.896 435 L HN 0.308 nan 8.230 nan 0.000 0.432 436 W N 1.206 122.455 121.300 -0.085 0.000 2.380 436 W HA -0.243 4.412 4.660 -0.008 0.000 0.317 436 W C 2.584 179.092 176.519 -0.018 0.000 1.196 436 W CA 2.172 59.481 57.345 -0.059 0.000 1.307 436 W CB -0.190 29.234 29.460 -0.060 0.000 1.157 436 W HN 0.314 nan 8.180 nan 0.000 0.483 437 T N -1.036 113.532 114.554 0.024 0.000 2.995 437 T HA -0.074 4.271 4.350 -0.008 0.000 0.269 437 T C 1.076 175.739 174.700 -0.061 0.000 1.091 437 T CA 0.963 63.029 62.100 -0.056 0.000 1.128 437 T CB -0.221 68.696 68.868 0.082 0.000 0.891 437 T HN 0.027 nan 8.240 nan 0.000 0.492 438 K N 0.335 120.743 120.400 0.014 0.000 2.792 438 K HA 0.397 4.713 4.320 -0.008 0.000 0.207 438 K C 0.957 177.626 176.600 0.115 0.000 1.103 438 K CA -0.223 56.102 56.287 0.064 0.000 1.048 438 K CB 0.199 32.775 32.500 0.126 0.000 0.777 438 K HN 0.235 nan 8.250 nan 0.000 0.468 439 N N 1.434 120.142 118.700 0.014 0.000 2.049 439 N HA -0.237 4.499 4.740 -0.008 0.000 0.198 439 N C 0.902 176.456 175.510 0.074 0.000 1.030 439 N CA 1.846 54.915 53.050 0.032 0.000 0.870 439 N CB 0.006 38.431 38.487 -0.104 0.000 1.045 439 N HN 0.194 nan 8.380 nan 0.000 0.434 440 D N 0.005 120.404 120.400 -0.002 0.000 2.311 440 D HA -0.109 4.526 4.640 -0.008 0.000 0.212 440 D C 1.085 177.372 176.300 -0.022 0.000 0.972 440 D CA 0.899 54.892 54.000 -0.011 0.000 0.887 440 D CB 0.018 40.798 40.800 -0.034 0.000 0.915 440 D HN 0.394 nan 8.370 nan 0.000 0.497 441 E N -1.460 118.695 120.200 -0.075 0.000 2.478 441 E HA 0.026 4.372 4.350 -0.008 0.000 0.194 441 E C -0.412 175.987 176.600 -0.335 0.000 1.045 441 E CA 0.061 56.328 56.400 -0.222 0.000 0.868 441 E CB 0.329 29.823 29.700 -0.343 0.000 0.885 441 E HN 0.346 nan 8.360 nan 0.000 0.505 442 Y N 0.992 121.222 120.300 -0.117 0.000 2.352 442 Y HA 0.210 4.755 4.550 -0.008 0.000 0.339 442 Y C 0.525 176.450 175.900 0.042 0.000 0.992 442 Y CA -1.341 56.643 58.100 -0.194 0.000 1.100 442 Y CB 0.993 39.156 38.460 -0.496 0.000 1.192 442 Y HN -0.152 nan 8.280 nan 0.000 0.458 443 D N 0.927 121.563 120.400 0.394 0.000 2.414 443 D HA 0.015 4.650 4.640 -0.008 0.000 0.259 443 D C -0.234 176.254 176.300 0.313 0.000 1.269 443 D CA -0.121 54.060 54.000 0.302 0.000 1.028 443 D CB 0.544 41.501 40.800 0.262 0.000 1.093 443 D HN 0.502 nan 8.370 nan 0.000 0.545 444 N N 1.803 120.624 118.700 0.202 0.000 3.178 444 N HA 0.072 4.808 4.740 -0.008 0.000 0.300 444 N C -0.194 175.405 175.510 0.148 0.000 1.242 444 N CA 0.242 53.385 53.050 0.154 0.000 1.192 444 N CB 0.558 39.088 38.487 0.071 0.000 1.463 444 N HN 0.310 nan 8.380 nan 0.000 0.539 445 E N -0.193 120.161 120.200 0.257 0.000 2.416 445 E HA 0.363 4.708 4.350 -0.008 0.000 0.273 445 E C -0.550 176.183 176.600 0.222 0.000 0.935 445 E CA -0.894 55.600 56.400 0.157 0.000 0.784 445 E CB 2.567 32.272 29.700 0.008 0.000 1.301 445 E HN -0.087 nan 8.360 nan 0.000 0.454 446 V N 1.709 121.692 119.914 0.115 0.000 2.649 446 V HA 0.256 4.371 4.120 -0.008 0.000 0.292 446 V C -0.760 175.364 176.094 0.050 0.000 1.055 446 V CA -0.032 62.362 62.300 0.157 0.000 1.023 446 V CB -0.139 31.740 31.823 0.093 0.000 0.992 446 V HN 0.513 nan 8.190 nan 0.000 0.480 447 Y N 2.778 123.163 120.300 0.141 0.000 2.602 447 Y HA 0.742 5.289 4.550 -0.006 0.000 0.342 447 Y C 0.300 176.283 175.900 0.138 0.000 1.029 447 Y CA -1.048 57.157 58.100 0.174 0.000 1.080 447 Y CB 2.043 40.650 38.460 0.245 0.000 1.284 447 Y HN 0.460 nan 8.280 nan 0.000 0.485 448 R N 0.865 121.550 120.500 0.309 0.000 2.750 448 R HA 0.580 4.916 4.340 -0.008 0.000 0.281 448 R C -1.409 175.014 176.300 0.205 0.000 0.972 448 R CA -1.028 55.198 56.100 0.210 0.000 0.912 448 R CB 1.957 32.357 30.300 0.166 0.000 1.187 448 R HN 0.533 nan 8.270 nan 0.000 0.464 449 L N 3.647 124.954 121.223 0.140 0.000 2.461 449 L HA 0.208 4.544 4.340 -0.008 0.000 0.272 449 L C -1.580 175.330 176.870 0.067 0.000 1.197 449 L CA -1.295 53.603 54.840 0.097 0.000 0.836 449 L CB 0.169 42.255 42.059 0.045 0.000 1.105 449 L HN 0.374 nan 8.230 nan 0.000 0.477 450 P HA 0.059 nan 4.420 nan 0.000 0.274 450 P C -0.052 177.216 177.300 -0.054 0.000 1.237 450 P CA -0.544 62.562 63.100 0.009 0.000 0.793 450 P CB 0.917 32.626 31.700 0.015 0.000 0.977 451 K N 0.584 121.010 120.400 0.044 0.000 2.074 451 K HA -0.216 4.100 4.320 -0.008 0.000 0.209 451 K C 2.123 178.743 176.600 0.035 0.000 1.048 451 K CA 1.601 57.933 56.287 0.075 0.000 0.926 451 K CB -0.384 32.199 32.500 0.137 0.000 0.713 451 K HN 0.620 nan 8.250 nan 0.000 0.444 452 H N 0.029 119.125 119.070 0.044 0.000 2.491 452 H HA -0.086 4.465 4.556 -0.008 0.000 0.290 452 H C 1.873 177.231 175.328 0.049 0.000 1.050 452 H CA 1.061 57.124 56.048 0.025 0.000 1.309 452 H CB -0.323 29.439 29.762 0.001 0.000 1.392 452 H HN 0.235 nan 8.280 nan 0.000 0.554 453 L N 0.541 121.495 121.223 -0.448 0.000 2.095 453 L HA -0.097 4.238 4.340 -0.008 0.000 0.204 453 L C 2.384 179.214 176.870 -0.067 0.000 1.080 453 L CA 0.929 55.635 54.840 -0.224 0.000 0.759 453 L CB -0.356 41.544 42.059 -0.265 0.000 0.914 453 L HN 0.106 nan 8.230 nan 0.000 0.439 454 D N 0.623 120.993 120.400 -0.049 0.000 2.106 454 D HA -0.218 4.418 4.640 -0.008 0.000 0.191 454 D C 2.111 178.416 176.300 0.009 0.000 0.997 454 D CA 1.474 55.466 54.000 -0.012 0.000 0.834 454 D CB 0.009 40.810 40.800 0.002 0.000 0.956 454 D HN 0.352 nan 8.370 nan 0.000 0.448 455 E N 0.398 120.631 120.200 0.056 0.000 2.077 455 E HA -0.177 4.168 4.350 -0.008 0.000 0.193 455 E C 2.054 178.712 176.600 0.096 0.000 0.989 455 E CA 0.712 57.179 56.400 0.111 0.000 0.800 455 E CB 0.011 29.815 29.700 0.173 0.000 0.746 455 E HN 0.189 nan 8.360 nan 0.000 0.452 456 K N 0.897 121.347 120.400 0.084 0.000 2.020 456 K HA -0.210 4.105 4.320 -0.008 0.000 0.212 456 K C 2.103 178.736 176.600 0.054 0.000 1.050 456 K CA 1.659 57.992 56.287 0.077 0.000 0.929 456 K CB -0.151 32.400 32.500 0.084 0.000 0.714 456 K HN -0.002 nan 8.250 nan 0.000 0.443 457 V N 1.121 121.061 119.914 0.042 0.000 2.343 457 V HA -0.254 3.861 4.120 -0.008 0.000 0.247 457 V C 2.464 178.629 176.094 0.118 0.000 1.051 457 V CA 2.014 64.356 62.300 0.069 0.000 1.036 457 V CB -0.729 31.110 31.823 0.027 0.000 0.654 457 V HN 0.518 nan 8.190 nan 0.000 0.451 458 A N -0.241 122.586 122.820 0.012 0.000 1.930 458 A HA -0.224 4.091 4.320 -0.008 0.000 0.217 458 A C 2.421 180.032 177.584 0.045 0.000 1.175 458 A CA 1.864 53.873 52.037 -0.046 0.000 0.627 458 A CB -0.533 18.417 19.000 -0.084 0.000 0.815 458 A HN 0.474 nan 8.150 nan 0.000 0.443 459 R N -0.364 120.170 120.500 0.057 0.000 2.092 459 R HA -0.061 4.275 4.340 -0.008 0.000 0.231 459 R C 1.856 178.166 176.300 0.016 0.000 1.119 459 R CA 1.537 57.671 56.100 0.057 0.000 0.970 459 R CB -0.388 29.958 30.300 0.077 0.000 0.864 459 R HN 0.525 nan 8.270 nan 0.000 0.440 460 I N -0.137 120.407 120.570 -0.042 0.000 2.208 460 I HA -0.280 3.886 4.170 -0.008 0.000 0.245 460 I C 1.792 177.763 176.117 -0.243 0.000 1.097 460 I CA 1.628 62.823 61.300 -0.175 0.000 1.363 460 I CB -0.241 37.567 38.000 -0.320 0.000 1.051 460 I HN 0.274 nan 8.210 nan 0.000 0.413 461 H N -0.962 118.074 119.070 -0.057 0.000 2.436 461 H HA -0.028 4.523 4.556 -0.008 0.000 0.294 461 H C 2.233 177.632 175.328 0.119 0.000 1.048 461 H CA 1.040 57.078 56.048 -0.018 0.000 1.353 461 H CB -0.133 29.565 29.762 -0.107 0.000 1.414 461 H HN 0.047 nan 8.280 nan 0.000 0.536 462 V N 0.833 120.831 119.914 0.140 0.000 2.261 462 V HA -0.228 3.887 4.120 -0.008 0.000 0.246 462 V C 2.263 178.399 176.094 0.070 0.000 1.047 462 V CA 1.768 64.125 62.300 0.095 0.000 1.015 462 V CB -0.248 31.613 31.823 0.063 0.000 0.642 462 V HN 0.416 nan 8.190 nan 0.000 0.446 463 E N 0.417 120.650 120.200 0.056 0.000 2.065 463 E HA -0.282 4.063 4.350 -0.008 0.000 0.201 463 E C 2.336 178.974 176.600 0.062 0.000 1.016 463 E CA 1.862 58.294 56.400 0.053 0.000 0.818 463 E CB -0.720 29.001 29.700 0.034 0.000 0.749 463 E HN 0.574 nan 8.360 nan 0.000 0.453 464 A N 0.587 123.451 122.820 0.074 0.000 1.978 464 A HA -0.128 4.188 4.320 -0.008 0.000 0.220 464 A C 2.286 179.966 177.584 0.160 0.000 1.170 464 A CA 1.125 53.236 52.037 0.123 0.000 0.636 464 A CB -0.502 18.582 19.000 0.141 0.000 0.810 464 A HN 0.217 nan 8.150 nan 0.000 0.448 465 L N -1.484 119.829 121.223 0.149 0.000 2.558 465 L HA 0.239 4.574 4.340 -0.008 0.000 0.225 465 L C 1.374 178.228 176.870 -0.027 0.000 1.128 465 L CA 0.489 55.346 54.840 0.028 0.000 0.868 465 L CB -0.071 41.965 42.059 -0.038 0.000 1.006 465 L HN 0.562 nan 8.230 nan 0.000 0.454 466 G N 0.458 109.248 108.800 -0.018 0.000 2.270 466 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.224 466 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.224 466 G C 0.236 174.947 174.900 -0.316 0.000 1.079 466 G CA -0.237 44.820 45.100 -0.072 0.000 0.807 466 G HN 0.465 nan 8.290 nan 0.000 0.492 467 G N -0.724 107.936 108.800 -0.233 0.000 2.389 467 G HA2 0.662 4.618 3.960 -0.008 0.000 0.328 467 G HA3 0.662 4.618 3.960 -0.008 0.000 0.328 467 G C -0.697 174.062 174.900 -0.235 0.000 1.133 467 G CA -0.775 44.154 45.100 -0.285 0.000 0.891 467 G HN 0.543 nan 8.290 nan 0.000 0.485 468 H N 1.044 120.124 119.070 0.016 0.000 2.708 468 H HA 0.344 4.895 4.556 -0.008 0.000 0.320 468 H C -0.008 175.325 175.328 0.009 0.000 0.991 468 H CA -0.776 55.279 56.048 0.012 0.000 1.243 468 H CB 1.748 31.515 29.762 0.008 0.000 1.446 468 H HN 0.222 nan 8.280 nan 0.000 0.502 469 L N 2.212 123.503 121.223 0.113 0.000 2.453 469 L HA 0.227 4.563 4.340 -0.008 0.000 0.261 469 L C 0.544 177.442 176.870 0.046 0.000 1.179 469 L CA -0.217 54.656 54.840 0.054 0.000 0.813 469 L CB 0.840 42.923 42.059 0.041 0.000 1.110 469 L HN 0.607 nan 8.230 nan 0.000 0.466 470 T N 1.406 115.965 114.554 0.008 0.000 2.882 470 T HA 0.202 4.548 4.350 -0.008 0.000 0.287 470 T C -0.144 174.551 174.700 -0.009 0.000 0.992 470 T CA -0.542 61.557 62.100 -0.001 0.000 1.076 470 T CB 1.180 70.039 68.868 -0.015 0.000 0.961 470 T HN 0.381 nan 8.240 nan 0.000 0.490 471 K N 3.326 123.730 120.400 0.006 0.000 2.211 471 K HA 0.386 4.701 4.320 -0.008 0.000 0.275 471 K C -0.297 176.312 176.600 0.015 0.000 1.024 471 K CA -0.629 55.670 56.287 0.019 0.000 0.887 471 K CB 0.549 33.066 32.500 0.029 0.000 1.084 471 K HN 0.527 nan 8.250 nan 0.000 0.463 472 L N 4.118 125.359 121.223 0.029 0.000 2.490 472 L HA 0.037 4.372 4.340 -0.008 0.000 0.274 472 L C 1.001 177.892 176.870 0.035 0.000 1.201 472 L CA -0.017 54.844 54.840 0.034 0.000 0.869 472 L CB 0.775 42.880 42.059 0.077 0.000 1.123 472 L HN 0.878 nan 8.230 nan 0.000 0.484 473 T N -0.405 114.162 114.554 0.022 0.000 2.754 473 T HA 0.084 4.429 4.350 -0.008 0.000 0.286 473 T C 1.060 175.779 174.700 0.032 0.000 0.997 473 T CA -0.602 61.509 62.100 0.019 0.000 0.982 473 T CB 0.918 69.789 68.868 0.006 0.000 1.027 473 T HN 0.756 nan 8.240 nan 0.000 0.529 474 K N 0.131 120.548 120.400 0.029 0.000 2.147 474 K HA -0.170 4.145 4.320 -0.008 0.000 0.205 474 K C 1.903 178.529 176.600 0.044 0.000 1.049 474 K CA 1.658 57.966 56.287 0.035 0.000 0.936 474 K CB -0.156 32.360 32.500 0.027 0.000 0.722 474 K HN 0.793 nan 8.250 nan 0.000 0.446 475 E N 0.733 120.955 120.200 0.037 0.000 2.086 475 E HA -0.130 4.215 4.350 -0.008 0.000 0.190 475 E C 2.167 178.810 176.600 0.071 0.000 0.975 475 E CA 0.534 56.963 56.400 0.048 0.000 0.813 475 E CB 0.132 29.847 29.700 0.024 0.000 0.768 475 E HN 0.394 nan 8.360 nan 0.000 0.457 476 Q N 0.217 120.039 119.800 0.036 0.000 2.062 476 Q HA -0.260 4.076 4.340 -0.008 0.000 0.209 476 Q C 2.193 178.264 176.000 0.119 0.000 0.996 476 Q CA 1.987 57.818 55.803 0.046 0.000 0.859 476 Q CB -0.288 28.456 28.738 0.011 0.000 0.920 476 Q HN 0.292 nan 8.270 nan 0.000 0.415 477 A N 1.600 124.479 122.820 0.099 0.000 1.908 477 A HA -0.264 4.051 4.320 -0.008 0.000 0.218 477 A C 1.904 179.552 177.584 0.106 0.000 1.181 477 A CA 1.894 53.997 52.037 0.109 0.000 0.627 477 A CB -0.695 18.361 19.000 0.094 0.000 0.818 477 A HN 0.615 nan 8.150 nan 0.000 0.445 478 E N -2.040 118.220 120.200 0.100 0.000 2.204 478 E HA -0.225 4.120 4.350 -0.008 0.000 0.194 478 E C 1.862 178.532 176.600 0.116 0.000 0.989 478 E CA 1.252 57.705 56.400 0.088 0.000 0.824 478 E CB -0.537 29.204 29.700 0.069 0.000 0.756 478 E HN 0.733 nan 8.360 nan 0.000 0.477 479 Y N 1.612 121.923 120.300 0.019 0.000 2.242 479 Y HA -0.030 4.516 4.550 -0.006 0.000 0.291 479 Y C 1.870 177.780 175.900 0.018 0.000 1.137 479 Y CA 1.349 59.459 58.100 0.016 0.000 1.181 479 Y CB 0.187 38.655 38.460 0.014 0.000 0.989 479 Y HN -0.031 nan 8.280 nan 0.000 0.527 480 L N -1.019 120.312 121.223 0.180 0.000 2.529 480 L HA 0.227 4.562 4.340 -0.008 0.000 0.223 480 L C 1.416 178.310 176.870 0.041 0.000 1.113 480 L CA 0.587 55.486 54.840 0.099 0.000 0.861 480 L CB -0.428 41.711 42.059 0.133 0.000 1.012 480 L HN 0.395 nan 8.230 nan 0.000 0.461 481 G N 1.534 110.358 108.800 0.039 0.000 2.256 481 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.272 481 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.272 481 G C -0.042 174.875 174.900 0.029 0.000 1.076 481 G CA 0.317 45.429 45.100 0.021 0.000 0.882 481 G HN 0.293 nan 8.290 nan 0.000 0.497 482 V N -4.392 115.551 119.914 0.049 0.000 3.160 482 V HA 0.879 4.995 4.120 -0.008 0.000 0.310 482 V C -0.401 175.716 176.094 0.038 0.000 1.181 482 V CA -1.531 60.793 62.300 0.041 0.000 1.047 482 V CB 2.165 34.044 31.823 0.093 0.000 1.068 482 V HN 0.040 nan 8.190 nan 0.000 0.441 483 D N 0.486 120.883 120.400 -0.005 0.000 2.264 483 D HA 0.402 5.037 4.640 -0.008 0.000 0.249 483 D C 1.276 177.606 176.300 0.051 0.000 1.070 483 D CA -0.203 53.797 54.000 -0.001 0.000 0.912 483 D CB 2.189 42.960 40.800 -0.049 0.000 1.193 483 D HN 0.431 nan 8.370 nan 0.000 0.427 484 V N 1.695 121.659 119.914 0.083 0.000 2.660 484 V HA -0.241 3.874 4.120 -0.008 0.000 0.257 484 V C 1.818 178.023 176.094 0.186 0.000 1.088 484 V CA 1.798 64.184 62.300 0.143 0.000 1.106 484 V CB -0.321 31.556 31.823 0.089 0.000 0.686 484 V HN 0.482 nan 8.190 nan 0.000 0.481 485 E N -0.618 119.616 120.200 0.058 0.000 2.378 485 E HA 0.258 4.604 4.350 -0.008 0.000 0.200 485 E C 1.410 177.901 176.600 -0.180 0.000 0.882 485 E CA 0.663 57.072 56.400 0.014 0.000 1.061 485 E CB -0.097 29.604 29.700 0.002 0.000 1.049 485 E HN 0.480 nan 8.360 nan 0.000 0.494 486 G N 1.481 110.151 108.800 -0.217 0.000 2.683 486 G HA2 0.265 4.221 3.960 -0.008 0.000 0.260 486 G HA3 0.265 4.221 3.960 -0.008 0.000 0.260 486 G C -2.320 172.286 174.900 -0.490 0.000 1.238 486 G CA -0.918 44.033 45.100 -0.248 0.000 0.934 486 G HN -0.003 nan 8.290 nan 0.000 0.534 487 P HA 0.036 nan 4.420 nan 0.000 0.267 487 P C -0.563 176.493 177.300 -0.407 0.000 1.201 487 P CA 0.391 63.305 63.100 -0.310 0.000 0.775 487 P CB 0.232 31.905 31.700 -0.045 0.000 0.854 488 Y N -0.445 119.876 120.300 0.036 0.000 2.458 488 Y HA 0.200 4.745 4.550 -0.008 0.000 0.254 488 Y C 0.967 176.795 175.900 -0.120 0.000 1.120 488 Y CA 0.438 58.523 58.100 -0.025 0.000 1.282 488 Y CB 0.200 38.649 38.460 -0.018 0.000 1.109 488 Y HN 0.067 nan 8.280 nan 0.000 0.526 489 K N 1.283 121.673 120.400 -0.017 0.000 2.259 489 K HA 0.404 4.719 4.320 -0.008 0.000 0.249 489 K C -2.672 173.865 176.600 -0.104 0.000 0.942 489 K CA -2.482 53.670 56.287 -0.225 0.000 0.816 489 K CB 0.828 33.069 32.500 -0.432 0.000 1.155 489 K HN -0.128 nan 8.250 nan 0.000 0.428 490 P HA 0.027 nan 4.420 nan 0.000 0.271 490 P C 0.288 177.571 177.300 -0.028 0.000 1.244 490 P CA -0.055 63.005 63.100 -0.066 0.000 0.793 490 P CB 0.665 32.290 31.700 -0.125 0.000 0.984 491 D N -0.551 119.895 120.400 0.077 0.000 2.178 491 D HA -0.224 4.412 4.640 -0.008 0.000 0.201 491 D C 1.487 177.880 176.300 0.156 0.000 0.980 491 D CA 1.406 55.487 54.000 0.134 0.000 0.842 491 D CB -0.372 40.520 40.800 0.154 0.000 0.948 491 D HN 0.637 nan 8.370 nan 0.000 0.472 492 H N -2.840 116.304 119.070 0.123 0.000 2.533 492 H HA 0.120 4.675 4.556 -0.003 0.000 0.271 492 H C -0.128 175.263 175.328 0.105 0.000 1.000 492 H CA -0.537 55.571 56.048 0.100 0.000 1.149 492 H CB -0.876 28.924 29.762 0.062 0.000 1.375 492 H HN 0.137 nan 8.280 nan 0.000 0.582 493 Y N 2.289 122.363 120.300 -0.377 0.000 2.497 493 Y HA 0.092 4.636 4.550 -0.009 0.000 0.334 493 Y C 0.981 176.797 175.900 -0.140 0.000 1.199 493 Y CA -0.058 57.825 58.100 -0.363 0.000 1.425 493 Y CB 0.664 38.820 38.460 -0.506 0.000 1.291 493 Y HN 0.152 nan 8.280 nan 0.000 0.562 494 R N 3.443 123.504 120.500 -0.732 0.000 2.335 494 R HA 0.107 4.443 4.340 -0.008 0.000 0.210 494 R C -0.795 175.447 176.300 -0.095 0.000 0.892 494 R CA -0.122 55.831 56.100 -0.243 0.000 1.048 494 R CB 0.154 30.327 30.300 -0.212 0.000 1.067 494 R HN 0.847 nan 8.270 nan 0.000 0.524 495 Y N 0.000 119.990 120.300 -0.517 0.000 2.660 495 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 495 Y CA 0.000 58.083 58.100 -0.029 0.000 1.940 495 Y CB 0.000 38.553 38.460 0.154 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758