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 1mwt_1_A DATA FIRST_RESID 27 DATA SEQUENCE DKEINNTIDA IEDKNFKQVY KDSSYISKSD NGEVEMTERP IKIYNSLGVK DATA SEQUENCE DINIQDRKIK KVSKNKKRVD AQYKIKTNYG NIDRNVQFNF VKEDGMWKLD DATA SEQUENCE WDHSVIIPGM QKDQSIHIEN LKSERGKILD RNNVELANTG TAYEIGIVPK DATA SEQUENCE NVSKKDYKAI AKELSISEDY IKQQMDQNWV QDDTFVPLKT VKKMDEYLSD DATA SEQUENCE FAKKFHLTTN ETESRNYPLE KATSHLLGYV GPINSEELKQ KEYKGYKDDA DATA SEQUENCE VIGKKGLEKL YDKKLQHEDG YRVTIVDDNS NTIAHTLIEK KKKDGKDIQL DATA SEQUENCE TIDAKVQKSI YNNMKNDYGS GTAIHPQTGE LLALVSTPSY DVYPFMYGMS DATA SEQUENCE NEEYNKLTED KKEPLLNKFQ ITTSPGXTQK ILTAMIGLNN KTLDDKTSYK DATA SEQUENCE IDGKGWQKDK SWGGYNVTRY EVVNGNIDLK QAIESSDNIF FARVALELGS DATA SEQUENCE KKFEKGMKKL GVGEDIPSDY PFYNAQISNK NLDNEILLAD SGYGQGEILI DATA SEQUENCE NPVQILSIYS ALENNGNINA PHLLKDTKNK VWKKNIISKE NINLLTDGMQ DATA SEQUENCE QVVNKTHKED IYRSYANLIG KSGTAELXXX XXXXGRQIGW FISYDKDNPN DATA SEQUENCE MMMAINVKDV QDKGMASYNA KISGKVYDEL YENGNKKYDI DE 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.175 176.300 -0.208 0.000 2.045 27 D CA 0.000 53.847 54.000 -0.256 0.000 0.868 27 D CB 0.000 40.656 40.800 -0.239 0.000 0.688 28 K N -0.507 119.799 120.400 -0.157 0.000 2.538 28 K HA 0.310 4.624 4.320 -0.010 0.000 0.215 28 K C 1.416 177.946 176.600 -0.116 0.000 1.345 28 K CA 0.034 56.246 56.287 -0.125 0.000 0.985 28 K CB 0.379 32.834 32.500 -0.076 0.000 1.116 28 K HN 0.036 nan 8.250 nan 0.000 0.582 29 E N 1.013 121.152 120.200 -0.101 0.000 2.150 29 E HA -0.018 4.327 4.350 -0.010 0.000 0.193 29 E C 1.510 178.039 176.600 -0.119 0.000 0.985 29 E CA 0.795 57.164 56.400 -0.051 0.000 0.814 29 E CB -0.055 29.670 29.700 0.041 0.000 0.752 29 E HN 0.200 nan 8.360 nan 0.000 0.466 30 I N 1.558 121.940 120.570 -0.312 0.000 2.127 30 I HA -0.314 3.851 4.170 -0.010 0.000 0.241 30 I C 1.721 177.649 176.117 -0.315 0.000 1.075 30 I CA 1.255 62.204 61.300 -0.586 0.000 1.334 30 I CB -0.368 37.072 38.000 -0.934 0.000 1.040 30 I HN 0.097 nan 8.210 nan 0.000 0.405 31 N N 1.111 119.664 118.700 -0.246 0.000 2.205 31 N HA -0.165 4.570 4.740 -0.010 0.000 0.186 31 N C 1.500 176.944 175.510 -0.110 0.000 1.015 31 N CA 1.044 53.991 53.050 -0.170 0.000 0.862 31 N CB -0.375 38.027 38.487 -0.141 0.000 0.986 31 N HN 0.333 nan 8.380 nan 0.000 0.429 32 N N -0.209 118.442 118.700 -0.081 0.000 2.120 32 N HA -0.074 4.660 4.740 -0.010 0.000 0.188 32 N C 1.372 176.879 175.510 -0.006 0.000 1.024 32 N CA 1.261 54.289 53.050 -0.036 0.000 0.852 32 N CB -0.424 38.054 38.487 -0.016 0.000 1.003 32 N HN 0.263 nan 8.380 nan 0.000 0.424 33 T N 1.722 116.295 114.554 0.031 0.000 2.857 33 T HA 0.119 4.463 4.350 -0.010 0.000 0.266 33 T C 2.116 176.835 174.700 0.032 0.000 1.048 33 T CA 0.349 62.507 62.100 0.097 0.000 1.139 33 T CB 0.054 69.080 68.868 0.264 0.000 0.874 33 T HN 0.159 nan 8.240 nan 0.000 0.455 34 I N 1.294 121.833 120.570 -0.051 0.000 2.315 34 I HA -0.147 4.017 4.170 -0.010 0.000 0.248 34 I C 2.120 178.149 176.117 -0.147 0.000 1.117 34 I CA 1.086 62.261 61.300 -0.207 0.000 1.404 34 I CB -0.334 37.468 38.000 -0.330 0.000 1.071 34 I HN 0.114 nan 8.210 nan 0.000 0.419 35 D N 1.184 121.526 120.400 -0.097 0.000 2.178 35 D HA -0.125 4.509 4.640 -0.010 0.000 0.201 35 D C 2.208 178.479 176.300 -0.047 0.000 0.980 35 D CA 1.358 55.315 54.000 -0.072 0.000 0.842 35 D CB -0.070 40.697 40.800 -0.056 0.000 0.948 35 D HN 0.335 nan 8.370 nan 0.000 0.472 36 A N 0.235 123.040 122.820 -0.026 0.000 2.014 36 A HA -0.057 4.258 4.320 -0.010 0.000 0.218 36 A C 2.276 179.861 177.584 0.003 0.000 1.163 36 A CA 0.544 52.576 52.037 -0.008 0.000 0.652 36 A CB -0.439 18.577 19.000 0.027 0.000 0.808 36 A HN 0.184 nan 8.150 nan 0.000 0.449 37 I N 0.240 120.823 120.570 0.022 0.000 2.233 37 I HA -0.236 3.929 4.170 -0.010 0.000 0.243 37 I C 2.542 178.708 176.117 0.081 0.000 1.093 37 I CA 1.662 63.019 61.300 0.096 0.000 1.380 37 I CB -0.431 37.600 38.000 0.051 0.000 1.067 37 I HN 0.611 nan 8.210 nan 0.000 0.413 38 E N 0.615 120.807 120.200 -0.013 0.000 2.418 38 E HA -0.208 4.136 4.350 -0.010 0.000 0.197 38 E C 0.911 177.511 176.600 0.000 0.000 1.026 38 E CA 1.122 57.523 56.400 0.001 0.000 0.862 38 E CB -0.183 29.489 29.700 -0.047 0.000 0.799 38 E HN 0.407 nan 8.360 nan 0.000 0.518 39 D N 0.999 121.383 120.400 -0.028 0.000 2.348 39 D HA 0.052 4.686 4.640 -0.010 0.000 0.211 39 D C -0.026 176.202 176.300 -0.120 0.000 0.998 39 D CA 0.381 54.346 54.000 -0.058 0.000 0.873 39 D CB 0.175 40.939 40.800 -0.060 0.000 0.925 39 D HN 0.107 nan 8.370 nan 0.000 0.524 40 K N -0.567 119.733 120.400 -0.166 0.000 3.281 40 K HA -0.186 4.128 4.320 -0.010 0.000 0.295 40 K C -0.156 175.865 176.600 -0.964 0.000 1.233 40 K CA 0.281 56.252 56.287 -0.527 0.000 0.866 40 K CB -1.747 30.606 32.500 -0.244 0.000 1.265 40 K HN 0.063 nan 8.250 nan 0.000 0.482 41 N N 1.050 119.459 118.700 -0.485 0.000 3.034 41 N HA 0.138 4.872 4.740 -0.010 0.000 0.265 41 N C 0.539 175.924 175.510 -0.208 0.000 1.166 41 N CA -0.151 52.709 53.050 -0.317 0.000 1.081 41 N CB -0.159 38.257 38.487 -0.119 0.000 1.378 41 N HN 0.142 nan 8.380 nan 0.000 0.520 42 F N 1.230 121.242 119.950 0.102 0.000 2.126 42 F HA -0.202 4.321 4.527 -0.006 0.000 0.299 42 F C 2.176 178.025 175.800 0.081 0.000 1.096 42 F CA 0.751 58.808 58.000 0.095 0.000 1.255 42 F CB 0.030 39.061 39.000 0.052 0.000 0.997 42 F HN 0.250 nan 8.300 nan 0.000 0.479 43 K N 0.438 120.958 120.400 0.200 0.000 2.044 43 K HA -0.240 4.074 4.320 -0.010 0.000 0.210 43 K C 2.046 178.747 176.600 0.167 0.000 1.049 43 K CA 1.419 57.799 56.287 0.155 0.000 0.927 43 K CB -0.530 32.027 32.500 0.095 0.000 0.713 43 K HN 0.111 nan 8.250 nan 0.000 0.443 44 Q N 0.003 119.870 119.800 0.113 0.000 2.119 44 Q HA -0.043 4.291 4.340 -0.010 0.000 0.201 44 Q C 1.796 177.871 176.000 0.125 0.000 0.972 44 Q CA 1.333 57.194 55.803 0.096 0.000 0.847 44 Q CB -0.144 28.628 28.738 0.056 0.000 0.903 44 Q HN 0.125 nan 8.270 nan 0.000 0.433 45 V N 0.304 120.317 119.914 0.166 0.000 2.407 45 V HA -0.246 3.869 4.120 -0.010 0.000 0.248 45 V C 1.943 178.149 176.094 0.187 0.000 1.055 45 V CA 1.931 64.356 62.300 0.208 0.000 1.049 45 V CB -0.799 31.211 31.823 0.312 0.000 0.662 45 V HN 0.455 nan 8.190 nan 0.000 0.455 46 Y N 1.334 121.653 120.300 0.031 0.000 2.181 46 Y HA -0.200 4.343 4.550 -0.010 0.000 0.288 46 Y C 2.450 178.337 175.900 -0.021 0.000 1.146 46 Y CA 1.684 59.748 58.100 -0.059 0.000 1.164 46 Y CB -0.230 38.182 38.460 -0.081 0.000 0.982 46 Y HN 0.172 nan 8.280 nan 0.000 0.515 47 K N -0.370 120.020 120.400 -0.016 0.000 2.147 47 K HA -0.134 4.180 4.320 -0.010 0.000 0.205 47 K C 0.913 177.476 176.600 -0.063 0.000 1.049 47 K CA 1.411 57.648 56.287 -0.084 0.000 0.936 47 K CB -0.100 32.415 32.500 0.024 0.000 0.722 47 K HN 0.356 nan 8.250 nan 0.000 0.446 48 D N 0.424 120.831 120.400 0.011 0.000 2.328 48 D HA 0.032 4.666 4.640 -0.010 0.000 0.226 48 D C -0.048 176.288 176.300 0.060 0.000 1.066 48 D CA 0.308 54.347 54.000 0.065 0.000 0.861 48 D CB 0.360 41.241 40.800 0.135 0.000 0.912 48 D HN -0.082 nan 8.370 nan 0.000 0.521 49 S N 0.462 116.146 115.700 -0.026 0.000 2.586 49 S HA 0.282 4.746 4.470 -0.010 0.000 0.274 49 S C 0.710 175.288 174.600 -0.037 0.000 1.281 49 S CA -0.766 57.424 58.200 -0.017 0.000 1.035 49 S CB 1.538 64.701 63.200 -0.062 0.000 0.962 49 S HN 0.281 nan 8.310 nan 0.000 0.512 50 S N 1.902 117.614 115.700 0.021 0.000 2.592 50 S HA 0.013 4.477 4.470 -0.010 0.000 0.256 50 S C 0.867 175.486 174.600 0.031 0.000 1.369 50 S CA -0.144 58.084 58.200 0.047 0.000 0.984 50 S CB -0.118 63.127 63.200 0.076 0.000 0.919 50 S HN 0.757 nan 8.310 nan 0.000 0.576 51 Y N 1.176 121.453 120.300 -0.039 0.000 2.220 51 Y HA -0.018 4.526 4.550 -0.010 0.000 0.291 51 Y C 1.990 177.877 175.900 -0.021 0.000 1.129 51 Y CA 1.682 59.756 58.100 -0.043 0.000 1.161 51 Y CB -0.408 38.031 38.460 -0.035 0.000 0.997 51 Y HN 0.691 nan 8.280 nan 0.000 0.522 52 I N 0.308 120.946 120.570 0.113 0.000 2.162 52 I HA -0.202 3.963 4.170 -0.010 0.000 0.238 52 I C 2.625 178.730 176.117 -0.020 0.000 1.076 52 I CA 2.024 63.350 61.300 0.043 0.000 1.353 52 I CB -1.107 36.969 38.000 0.127 0.000 1.063 52 I HN 0.360 nan 8.210 nan 0.000 0.408 53 S N 0.359 116.080 115.700 0.034 0.000 2.383 53 S HA -0.302 4.162 4.470 -0.010 0.000 0.229 53 S C 2.210 176.817 174.600 0.011 0.000 1.030 53 S CA 1.628 59.876 58.200 0.081 0.000 1.002 53 S CB -0.875 62.422 63.200 0.162 0.000 0.829 53 S HN 0.601 nan 8.310 nan 0.000 0.467 54 K N 0.702 121.051 120.400 -0.085 0.000 2.288 54 K HA 0.021 4.335 4.320 -0.010 0.000 0.201 54 K C 2.283 178.795 176.600 -0.148 0.000 1.048 54 K CA 1.069 57.262 56.287 -0.156 0.000 0.956 54 K CB -0.268 32.054 32.500 -0.297 0.000 0.746 54 K HN 0.435 nan 8.250 nan 0.000 0.461 55 S N 0.832 116.405 115.700 -0.211 0.000 2.356 55 S HA -0.089 4.375 4.470 -0.010 0.000 0.219 55 S C 1.324 175.866 174.600 -0.097 0.000 1.036 55 S CA 1.071 59.140 58.200 -0.219 0.000 0.965 55 S CB -0.186 62.805 63.200 -0.349 0.000 0.864 55 S HN 0.333 nan 8.310 nan 0.000 0.471 56 D N 1.626 121.997 120.400 -0.048 0.000 2.149 56 D HA -0.069 4.566 4.640 -0.010 0.000 0.198 56 D C 1.620 177.932 176.300 0.019 0.000 0.990 56 D CA 0.984 54.988 54.000 0.006 0.000 0.839 56 D CB -0.358 40.473 40.800 0.052 0.000 0.948 56 D HN 0.492 nan 8.370 nan 0.000 0.460 57 N N -0.059 118.640 118.700 -0.002 0.000 2.439 57 N HA 0.107 4.841 4.740 -0.010 0.000 0.176 57 N C 1.297 176.745 175.510 -0.103 0.000 1.029 57 N CA 0.954 53.983 53.050 -0.035 0.000 0.886 57 N CB 1.072 39.491 38.487 -0.113 0.000 1.057 57 N HN 0.195 nan 8.380 nan 0.000 0.437 58 G N 1.315 110.053 108.800 -0.104 0.000 2.746 58 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.685 58 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.685 58 G C 0.179 174.945 174.900 -0.224 0.000 1.350 58 G CA -0.039 44.995 45.100 -0.110 0.000 0.837 58 G HN 0.197 nan 8.290 nan 0.000 0.564 59 E N -0.932 119.063 120.200 -0.342 0.000 2.112 59 E HA -0.002 4.342 4.350 -0.010 0.000 0.190 59 E C 2.692 179.000 176.600 -0.487 0.000 0.979 59 E CA 1.305 57.262 56.400 -0.739 0.000 0.814 59 E CB -0.046 29.139 29.700 -0.859 0.000 0.762 59 E HN 0.451 nan 8.360 nan 0.000 0.460 60 V N 1.267 120.998 119.914 -0.306 0.000 2.295 60 V HA -0.259 3.855 4.120 -0.010 0.000 0.246 60 V C 2.387 178.348 176.094 -0.222 0.000 1.049 60 V CA 2.233 64.399 62.300 -0.223 0.000 1.024 60 V CB -0.584 31.151 31.823 -0.146 0.000 0.648 60 V HN 0.283 nan 8.190 nan 0.000 0.447 61 E N 0.092 120.168 120.200 -0.207 0.000 2.153 61 E HA -0.204 4.140 4.350 -0.010 0.000 0.194 61 E C 2.006 178.432 176.600 -0.289 0.000 0.988 61 E CA 1.689 57.990 56.400 -0.166 0.000 0.811 61 E CB -0.272 29.373 29.700 -0.092 0.000 0.746 61 E HN 0.603 nan 8.360 nan 0.000 0.466 62 M N -0.936 118.366 119.600 -0.498 0.000 2.476 62 M HA 0.049 4.523 4.480 -0.010 0.000 0.262 62 M C 1.626 177.695 176.300 -0.385 0.000 1.111 62 M CA 1.517 56.399 55.300 -0.698 0.000 1.127 62 M CB 0.451 32.460 32.600 -0.986 0.000 1.376 62 M HN 0.245 nan 8.290 nan 0.000 0.465 63 T N -4.093 110.254 114.554 -0.345 0.000 2.964 63 T HA 0.227 4.571 4.350 -0.010 0.000 0.250 63 T C 1.419 175.949 174.700 -0.283 0.000 0.982 63 T CA -0.147 61.811 62.100 -0.237 0.000 0.959 63 T CB 0.197 68.997 68.868 -0.112 0.000 1.141 63 T HN 0.218 nan 8.240 nan 0.000 0.494 64 E N 1.017 121.067 120.200 -0.251 0.000 2.127 64 E HA 0.207 4.552 4.350 -0.010 0.000 0.191 64 E C 2.335 178.804 176.600 -0.219 0.000 0.964 64 E CA -0.019 56.269 56.400 -0.188 0.000 0.832 64 E CB 0.099 29.719 29.700 -0.133 0.000 0.790 64 E HN 0.287 nan 8.360 nan 0.000 0.465 65 R N 1.019 121.390 120.500 -0.215 0.000 2.105 65 R HA -0.097 4.237 4.340 -0.010 0.000 0.239 65 R C -0.780 175.352 176.300 -0.280 0.000 1.135 65 R CA 1.354 57.348 56.100 -0.176 0.000 0.967 65 R CB -0.703 29.540 30.300 -0.094 0.000 0.861 65 R HN 0.055 nan 8.270 nan 0.000 0.442 66 P HA -0.130 nan 4.420 nan 0.000 0.218 66 P C 0.947 177.803 177.300 -0.741 0.000 1.148 66 P CA 1.253 63.866 63.100 -0.813 0.000 0.822 66 P CB 0.013 30.935 31.700 -1.298 0.000 0.784 67 I N -0.691 119.596 120.570 -0.473 0.000 2.202 67 I HA -0.231 3.934 4.170 -0.010 0.000 0.242 67 I C 2.148 178.252 176.117 -0.022 0.000 1.091 67 I CA 1.515 62.760 61.300 -0.093 0.000 1.368 67 I CB -0.511 37.499 38.000 0.017 0.000 1.058 67 I HN -0.066 nan 8.210 nan 0.000 0.410 68 K N 1.022 121.381 120.400 -0.069 0.000 2.032 68 K HA -0.143 4.171 4.320 -0.010 0.000 0.209 68 K C 2.080 178.682 176.600 0.003 0.000 1.048 68 K CA 1.485 57.760 56.287 -0.020 0.000 0.927 68 K CB -0.217 32.261 32.500 -0.036 0.000 0.712 68 K HN 0.264 nan 8.250 nan 0.000 0.441 69 I N 0.086 120.626 120.570 -0.050 0.000 2.142 69 I HA -0.312 3.852 4.170 -0.010 0.000 0.240 69 I C 2.171 178.380 176.117 0.152 0.000 1.078 69 I CA 1.587 62.886 61.300 -0.001 0.000 1.343 69 I CB -0.433 37.517 38.000 -0.083 0.000 1.046 69 I HN 0.231 nan 8.210 nan 0.000 0.405 70 Y N 0.390 120.718 120.300 0.047 0.000 2.274 70 Y HA -0.282 4.262 4.550 -0.009 0.000 0.290 70 Y C 2.558 178.509 175.900 0.084 0.000 1.145 70 Y CA 1.000 59.152 58.100 0.087 0.000 1.203 70 Y CB -0.310 38.240 38.460 0.150 0.000 0.984 70 Y HN 0.311 nan 8.280 nan 0.000 0.533 71 N N 0.463 119.302 118.700 0.233 0.000 2.244 71 N HA -0.170 4.564 4.740 -0.010 0.000 0.183 71 N C 1.819 177.406 175.510 0.129 0.000 1.016 71 N CA 1.488 54.631 53.050 0.155 0.000 0.866 71 N CB -0.260 38.295 38.487 0.114 0.000 0.980 71 N HN 0.217 nan 8.380 nan 0.000 0.430 72 S N -0.504 115.270 115.700 0.123 0.000 2.414 72 S HA 0.022 4.487 4.470 -0.010 0.000 0.227 72 S C 1.848 176.550 174.600 0.171 0.000 1.022 72 S CA 0.445 58.712 58.200 0.112 0.000 0.958 72 S CB -0.428 62.811 63.200 0.065 0.000 0.797 72 S HN 0.345 nan 8.310 nan 0.000 0.493 73 L N 0.900 122.228 121.223 0.175 0.000 2.446 73 L HA 0.293 4.628 4.340 -0.010 0.000 0.219 73 L C 1.644 178.653 176.870 0.231 0.000 1.116 73 L CA 0.386 55.361 54.840 0.225 0.000 0.844 73 L CB -0.723 41.425 42.059 0.148 0.000 0.970 73 L HN 0.604 nan 8.230 nan 0.000 0.457 74 G N 1.489 110.379 108.800 0.150 0.000 2.256 74 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.272 74 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.272 74 G C 0.225 175.155 174.900 0.049 0.000 1.076 74 G CA 0.210 45.359 45.100 0.081 0.000 0.882 74 G HN 0.258 nan 8.290 nan 0.000 0.497 75 V N -2.365 117.570 119.914 0.036 0.000 2.485 75 V HA 0.635 4.749 4.120 -0.010 0.000 0.287 75 V C 1.240 177.310 176.094 -0.041 0.000 1.022 75 V CA 0.358 62.625 62.300 -0.055 0.000 1.067 75 V CB 1.190 32.856 31.823 -0.262 0.000 0.967 75 V HN 0.249 nan 8.190 nan 0.000 0.479 76 K N 3.459 123.839 120.400 -0.033 0.000 2.139 76 K HA 0.293 4.607 4.320 -0.010 0.000 0.217 76 K C 0.163 176.749 176.600 -0.024 0.000 1.025 76 K CA 1.103 57.381 56.287 -0.016 0.000 0.947 76 K CB -0.132 32.365 32.500 -0.007 0.000 0.897 76 K HN 0.943 nan 8.250 nan 0.000 0.457 77 D N -0.770 119.619 120.400 -0.018 0.000 2.299 77 D HA 0.460 5.094 4.640 -0.010 0.000 0.243 77 D C -0.580 175.718 176.300 -0.005 0.000 0.982 77 D CA -0.375 53.619 54.000 -0.010 0.000 0.924 77 D CB 1.870 42.671 40.800 0.002 0.000 1.238 77 D HN -0.007 nan 8.370 nan 0.000 0.484 78 I N 0.994 121.573 120.570 0.015 0.000 2.582 78 I HA 0.382 4.546 4.170 -0.010 0.000 0.292 78 I C -1.094 175.057 176.117 0.057 0.000 1.066 78 I CA -0.832 60.509 61.300 0.068 0.000 1.053 78 I CB 1.825 39.888 38.000 0.105 0.000 1.241 78 I HN 0.236 nan 8.210 nan 0.000 0.421 79 N N 6.153 124.903 118.700 0.083 0.000 2.500 79 N HA 0.497 5.231 4.740 -0.010 0.000 0.291 79 N C -1.215 174.315 175.510 0.034 0.000 1.092 79 N CA -0.380 52.692 53.050 0.037 0.000 0.890 79 N CB 2.201 40.708 38.487 0.033 0.000 1.466 79 N HN 0.409 nan 8.380 nan 0.000 0.507 80 I N 2.446 122.991 120.570 -0.042 0.000 2.347 80 I HA 0.244 4.408 4.170 -0.010 0.000 0.283 80 I C -0.040 176.055 176.117 -0.035 0.000 1.058 80 I CA -0.326 60.935 61.300 -0.065 0.000 1.202 80 I CB 0.462 38.336 38.000 -0.211 0.000 1.386 80 I HN 0.357 nan 8.210 nan 0.000 0.475 81 Q N 3.735 123.539 119.800 0.008 0.000 2.286 81 Q HA 0.351 4.685 4.340 -0.010 0.000 0.250 81 Q C -0.371 175.638 176.000 0.015 0.000 1.021 81 Q CA -0.974 54.831 55.803 0.003 0.000 0.930 81 Q CB 1.163 29.908 28.738 0.012 0.000 1.266 81 Q HN 0.408 nan 8.270 nan 0.000 0.491 82 D N 0.553 120.956 120.400 0.005 0.000 2.708 82 D HA -0.171 4.463 4.640 -0.010 0.000 0.236 82 D C -0.892 175.414 176.300 0.010 0.000 1.146 82 D CA 0.857 54.862 54.000 0.008 0.000 0.662 82 D CB -0.880 39.932 40.800 0.019 0.000 1.059 82 D HN 0.432 nan 8.370 nan 0.000 0.428 83 R N 0.693 121.189 120.500 -0.006 0.000 2.570 83 R HA 0.213 4.547 4.340 -0.010 0.000 0.277 83 R C 0.777 177.067 176.300 -0.015 0.000 1.039 83 R CA 0.435 56.529 56.100 -0.010 0.000 1.065 83 R CB 0.806 31.073 30.300 -0.054 0.000 0.964 83 R HN 0.029 nan 8.270 nan 0.000 0.428 84 K N 3.966 124.366 120.400 0.000 0.000 2.616 84 K HA 0.310 4.624 4.320 -0.010 0.000 0.241 84 K C -0.592 175.997 176.600 -0.019 0.000 0.961 84 K CA -0.328 55.953 56.287 -0.010 0.000 0.942 84 K CB 1.323 33.826 32.500 0.006 0.000 1.153 84 K HN 0.436 nan 8.250 nan 0.000 0.452 85 I N 3.460 123.994 120.570 -0.060 0.000 2.371 85 I HA 0.180 4.345 4.170 -0.010 0.000 0.290 85 I C 0.416 176.485 176.117 -0.081 0.000 1.028 85 I CA -0.051 61.192 61.300 -0.095 0.000 1.345 85 I CB 0.651 38.546 38.000 -0.175 0.000 1.407 85 I HN 0.354 nan 8.210 nan 0.000 0.501 86 K N 4.728 125.090 120.400 -0.063 0.000 2.246 86 K HA 0.658 4.972 4.320 -0.010 0.000 0.239 86 K C -0.928 175.638 176.600 -0.056 0.000 1.089 86 K CA -1.181 55.079 56.287 -0.044 0.000 0.892 86 K CB 1.528 34.023 32.500 -0.007 0.000 1.334 86 K HN 0.171 nan 8.250 nan 0.000 0.507 87 K N 0.325 120.712 120.400 -0.020 0.000 2.422 87 K HA 0.376 4.690 4.320 -0.010 0.000 0.251 87 K C -0.755 175.869 176.600 0.039 0.000 0.933 87 K CA -0.377 55.912 56.287 0.003 0.000 0.798 87 K CB 1.966 34.467 32.500 0.003 0.000 1.238 87 K HN 0.320 nan 8.250 nan 0.000 0.428 88 V N 0.163 120.121 119.914 0.074 0.000 3.392 88 V HA 0.299 4.413 4.120 -0.010 0.000 0.285 88 V C -0.183 175.964 176.094 0.089 0.000 1.582 88 V CA 0.259 62.605 62.300 0.075 0.000 1.034 88 V CB 0.821 32.693 31.823 0.080 0.000 0.846 88 V HN 0.724 nan 8.190 nan 0.000 0.431 89 S N -0.645 115.127 115.700 0.120 0.000 2.656 89 S HA 0.326 4.790 4.470 -0.010 0.000 0.265 89 S C -0.262 174.437 174.600 0.164 0.000 1.132 89 S CA -0.476 57.797 58.200 0.121 0.000 0.819 89 S CB 1.529 64.799 63.200 0.117 0.000 1.119 89 S HN 0.071 nan 8.310 nan 0.000 0.476 90 K N 0.371 120.848 120.400 0.128 0.000 2.439 90 K HA 0.110 4.424 4.320 -0.010 0.000 0.197 90 K C -0.109 176.591 176.600 0.167 0.000 1.041 90 K CA 0.948 57.318 56.287 0.138 0.000 0.970 90 K CB -0.266 32.276 32.500 0.070 0.000 0.773 90 K HN 0.479 nan 8.250 nan 0.000 0.479 91 N N 0.416 119.208 118.700 0.153 0.000 2.475 91 N HA 0.107 4.841 4.740 -0.010 0.000 0.272 91 N C -1.517 174.140 175.510 0.244 0.000 1.482 91 N CA -0.177 52.871 53.050 -0.004 0.000 0.863 91 N CB 0.994 39.399 38.487 -0.137 0.000 1.400 91 N HN -0.126 nan 8.380 nan 0.000 0.489 92 K N 0.770 121.475 120.400 0.508 0.000 2.687 92 K HA 0.322 4.636 4.320 -0.010 0.000 0.249 92 K C -1.067 175.745 176.600 0.353 0.000 0.994 92 K CA -0.449 56.109 56.287 0.452 0.000 0.913 92 K CB 1.988 34.628 32.500 0.234 0.000 1.202 92 K HN -0.076 nan 8.250 nan 0.000 0.460 93 K N 2.321 122.914 120.400 0.321 0.000 2.244 93 K HA 0.357 4.671 4.320 -0.010 0.000 0.260 93 K C -0.647 176.042 176.600 0.148 0.000 0.951 93 K CA -0.764 55.528 56.287 0.009 0.000 0.826 93 K CB 2.269 34.485 32.500 -0.473 0.000 1.108 93 K HN 0.350 nan 8.250 nan 0.000 0.433 94 R N 2.733 123.289 120.500 0.092 0.000 2.393 94 R HA 0.394 4.728 4.340 -0.010 0.000 0.310 94 R C -1.259 175.111 176.300 0.117 0.000 0.968 94 R CA -0.536 55.645 56.100 0.137 0.000 0.867 94 R CB 1.140 31.496 30.300 0.094 0.000 1.124 94 R HN 0.318 nan 8.270 nan 0.000 0.450 95 V N 4.309 124.349 119.914 0.210 0.000 2.495 95 V HA 0.328 4.442 4.120 -0.010 0.000 0.298 95 V C -0.602 175.628 176.094 0.225 0.000 1.031 95 V CA -0.713 61.703 62.300 0.194 0.000 0.871 95 V CB 1.844 33.821 31.823 0.257 0.000 0.988 95 V HN 0.817 nan 8.190 nan 0.000 0.432 96 D N 3.652 124.137 120.400 0.142 0.000 2.391 96 D HA 0.775 5.409 4.640 -0.010 0.000 0.245 96 D C -0.195 176.181 176.300 0.126 0.000 1.069 96 D CA 0.076 54.149 54.000 0.121 0.000 0.831 96 D CB 2.593 43.432 40.800 0.065 0.000 1.204 96 D HN 0.754 nan 8.370 nan 0.000 0.503 97 A N 2.129 125.045 122.820 0.160 0.000 2.568 97 A HA 0.479 4.793 4.320 -0.010 0.000 0.291 97 A C -1.421 176.245 177.584 0.137 0.000 1.159 97 A CA -0.696 51.426 52.037 0.142 0.000 0.679 97 A CB 1.750 20.852 19.000 0.170 0.000 1.285 97 A HN 0.301 nan 8.150 nan 0.000 0.428 98 Q N 0.907 120.778 119.800 0.118 0.000 2.368 98 Q HA 0.262 4.596 4.340 -0.010 0.000 0.256 98 Q C -1.765 174.349 176.000 0.190 0.000 0.980 98 Q CA 0.104 55.982 55.803 0.126 0.000 0.887 98 Q CB 1.298 30.086 28.738 0.083 0.000 1.221 98 Q HN 0.667 nan 8.270 nan 0.000 0.458 99 Y N 2.961 123.307 120.300 0.077 0.000 2.477 99 Y HA 0.198 4.744 4.550 -0.007 0.000 0.349 99 Y C -0.266 175.665 175.900 0.052 0.000 0.977 99 Y CA -0.522 57.635 58.100 0.094 0.000 1.214 99 Y CB 0.661 39.176 38.460 0.092 0.000 1.124 99 Y HN 0.279 nan 8.280 nan 0.000 0.521 100 K N 7.691 128.307 120.400 0.362 0.000 2.339 100 K HA 0.490 4.804 4.320 -0.010 0.000 0.264 100 K C -1.217 175.489 176.600 0.176 0.000 0.986 100 K CA -0.407 55.993 56.287 0.188 0.000 0.866 100 K CB 1.824 34.393 32.500 0.115 0.000 1.103 100 K HN 0.589 nan 8.250 nan 0.000 0.441 101 I N 2.894 123.511 120.570 0.078 0.000 2.465 101 I HA 0.278 4.442 4.170 -0.010 0.000 0.291 101 I C -0.398 175.722 176.117 0.006 0.000 1.014 101 I CA -0.963 60.350 61.300 0.023 0.000 1.093 101 I CB 1.824 39.785 38.000 -0.066 0.000 1.267 101 I HN 0.316 nan 8.210 nan 0.000 0.431 102 K N 4.629 125.028 120.400 -0.002 0.000 2.234 102 K HA 0.525 4.840 4.320 -0.010 0.000 0.277 102 K C -0.232 176.369 176.600 0.002 0.000 1.038 102 K CA -0.465 55.826 56.287 0.007 0.000 0.888 102 K CB 1.702 34.207 32.500 0.008 0.000 1.091 102 K HN 0.737 nan 8.250 nan 0.000 0.467 103 T N -1.190 113.382 114.554 0.030 0.000 2.901 103 T HA 0.235 4.579 4.350 -0.010 0.000 0.293 103 T C 0.674 175.398 174.700 0.041 0.000 1.084 103 T CA -0.961 61.172 62.100 0.054 0.000 1.008 103 T CB 1.145 70.082 68.868 0.115 0.000 1.170 103 T HN 0.337 nan 8.240 nan 0.000 0.509 104 N N 0.095 118.792 118.700 -0.004 0.000 2.289 104 N HA -0.061 4.673 4.740 -0.010 0.000 0.184 104 N C 1.003 176.370 175.510 -0.237 0.000 1.016 104 N CA 1.273 54.234 53.050 -0.149 0.000 0.872 104 N CB -0.501 37.822 38.487 -0.273 0.000 0.973 104 N HN 0.673 nan 8.380 nan 0.000 0.433 105 Y N 0.060 120.303 120.300 -0.095 0.000 2.546 105 Y HA 0.276 4.820 4.550 -0.010 0.000 0.287 105 Y C 1.749 177.694 175.900 0.076 0.000 1.158 105 Y CA 0.370 58.384 58.100 -0.144 0.000 1.307 105 Y CB 0.162 38.483 38.460 -0.231 0.000 1.036 105 Y HN 0.037 nan 8.280 nan 0.000 0.532 106 G N -0.485 108.417 108.800 0.172 0.000 2.359 106 G HA2 -0.099 3.855 3.960 -0.010 0.000 0.303 106 G HA3 -0.099 3.855 3.960 -0.010 0.000 0.303 106 G C -1.665 173.294 174.900 0.100 0.000 1.293 106 G CA -1.239 43.947 45.100 0.143 0.000 0.964 106 G HN -0.040 nan 8.290 nan 0.000 0.531 107 N N -0.336 118.409 118.700 0.074 0.000 2.473 107 N HA 0.616 5.350 4.740 -0.010 0.000 0.291 107 N C -0.244 175.291 175.510 0.041 0.000 1.083 107 N CA -0.255 52.825 53.050 0.050 0.000 0.951 107 N CB 1.662 40.173 38.487 0.040 0.000 1.164 107 N HN 0.505 nan 8.380 nan 0.000 0.480 108 I N 0.769 121.353 120.570 0.023 0.000 2.354 108 I HA 0.162 4.326 4.170 -0.010 0.000 0.292 108 I C -0.267 175.856 176.117 0.010 0.000 0.989 108 I CA -0.416 60.884 61.300 -0.001 0.000 1.188 108 I CB 1.326 39.299 38.000 -0.045 0.000 1.342 108 I HN 0.265 nan 8.210 nan 0.000 0.457 109 D N 6.954 127.360 120.400 0.010 0.000 2.468 109 D HA 0.331 4.965 4.640 -0.010 0.000 0.272 109 D C -0.533 175.778 176.300 0.018 0.000 1.221 109 D CA -0.343 53.674 54.000 0.030 0.000 0.860 109 D CB 0.644 41.463 40.800 0.032 0.000 1.190 109 D HN 0.407 nan 8.370 nan 0.000 0.509 110 R N 1.099 121.607 120.500 0.014 0.000 2.873 110 R HA 0.545 4.879 4.340 -0.010 0.000 0.264 110 R C -0.438 175.881 176.300 0.032 0.000 1.026 110 R CA -1.001 55.093 56.100 -0.009 0.000 1.002 110 R CB 1.091 31.341 30.300 -0.083 0.000 1.174 110 R HN 0.085 nan 8.270 nan 0.000 0.488 111 N N 0.404 119.106 118.700 0.005 0.000 2.444 111 N HA 0.249 4.983 4.740 -0.010 0.000 0.271 111 N C -0.318 175.184 175.510 -0.013 0.000 1.069 111 N CA -0.535 52.527 53.050 0.019 0.000 0.965 111 N CB 1.215 39.706 38.487 0.007 0.000 1.092 111 N HN 0.286 nan 8.380 nan 0.000 0.476 112 V N 0.017 119.933 119.914 0.003 0.000 3.345 112 V HA 0.609 4.723 4.120 -0.010 0.000 0.308 112 V C -0.204 175.799 176.094 -0.153 0.000 1.168 112 V CA -0.954 61.264 62.300 -0.136 0.000 1.024 112 V CB 1.568 33.231 31.823 -0.267 0.000 1.211 112 V HN 0.686 nan 8.190 nan 0.000 0.461 113 Q N 0.157 119.763 119.800 -0.323 0.000 2.709 113 Q HA 0.452 4.786 4.340 -0.010 0.000 0.232 113 Q C -2.158 173.701 176.000 -0.234 0.000 0.856 113 Q CA -0.303 55.409 55.803 -0.152 0.000 0.788 113 Q CB 1.195 29.887 28.738 -0.077 0.000 1.386 113 Q HN 0.699 nan 8.270 nan 0.000 0.453 114 F N 1.363 121.338 119.950 0.041 0.000 2.375 114 F HA 0.486 5.010 4.527 -0.006 0.000 0.333 114 F C 0.776 176.605 175.800 0.047 0.000 1.104 114 F CA -0.375 57.630 58.000 0.009 0.000 1.149 114 F CB 0.885 39.934 39.000 0.083 0.000 1.190 114 F HN 0.346 nan 8.300 nan 0.000 0.533 115 N N 1.735 120.484 118.700 0.082 0.000 2.284 115 N HA 0.483 5.217 4.740 -0.010 0.000 0.300 115 N C -1.549 173.922 175.510 -0.066 0.000 1.047 115 N CA -0.443 52.670 53.050 0.105 0.000 0.821 115 N CB 2.106 40.632 38.487 0.065 0.000 1.337 115 N HN 0.311 nan 8.380 nan 0.000 0.482 116 F N 0.213 120.291 119.950 0.214 0.000 2.577 116 F HA 0.585 5.107 4.527 -0.008 0.000 0.318 116 F C 0.215 176.287 175.800 0.453 0.000 1.065 116 F CA -0.920 57.271 58.000 0.318 0.000 0.929 116 F CB 1.822 41.011 39.000 0.316 0.000 1.237 116 F HN 0.099 nan 8.300 nan 0.000 0.468 117 V N -0.497 119.751 119.914 0.558 0.000 2.888 117 V HA 0.542 4.656 4.120 -0.010 0.000 0.309 117 V C -0.916 175.109 176.094 -0.114 0.000 1.114 117 V CA -1.302 61.148 62.300 0.249 0.000 0.940 117 V CB 1.674 33.569 31.823 0.120 0.000 1.021 117 V HN 0.763 nan 8.190 nan 0.000 0.426 118 K N 2.645 122.649 120.400 -0.660 0.000 2.379 118 K HA 0.303 4.617 4.320 -0.010 0.000 0.284 118 K C 0.306 176.691 176.600 -0.358 0.000 1.044 118 K CA -0.253 55.528 56.287 -0.844 0.000 0.974 118 K CB 0.884 32.777 32.500 -1.012 0.000 0.962 118 K HN 0.874 nan 8.250 nan 0.000 0.474 119 E N 2.127 122.176 120.200 -0.251 0.000 2.118 119 E HA -0.053 4.291 4.350 -0.010 0.000 0.203 119 E C 0.147 176.667 176.600 -0.132 0.000 0.958 119 E CA 0.649 56.969 56.400 -0.135 0.000 0.957 119 E CB 0.134 29.796 29.700 -0.063 0.000 1.205 119 E HN 0.825 nan 8.360 nan 0.000 0.494 120 D N -1.173 119.163 120.400 -0.107 0.000 2.891 120 D HA 0.244 4.878 4.640 -0.010 0.000 0.312 120 D C 0.791 177.041 176.300 -0.083 0.000 1.354 120 D CA 0.261 54.208 54.000 -0.088 0.000 0.838 120 D CB 0.735 41.498 40.800 -0.061 0.000 1.117 120 D HN 0.403 nan 8.370 nan 0.000 0.473 121 G N 0.789 109.517 108.800 -0.121 0.000 2.229 121 G HA2 -0.146 3.808 3.960 -0.010 0.000 0.189 121 G HA3 -0.146 3.808 3.960 -0.010 0.000 0.189 121 G C 0.134 174.981 174.900 -0.088 0.000 1.000 121 G CA 0.110 45.153 45.100 -0.094 0.000 0.663 121 G HN 0.487 nan 8.290 nan 0.000 0.493 122 M N -1.866 117.666 119.600 -0.114 0.000 2.593 122 M HA 0.744 5.219 4.480 -0.010 0.000 0.290 122 M C -1.393 174.846 176.300 -0.100 0.000 1.244 122 M CA -1.284 53.997 55.300 -0.032 0.000 0.857 122 M CB 1.309 33.938 32.600 0.048 0.000 1.738 122 M HN -0.018 nan 8.290 nan 0.000 0.461 123 W N 2.271 123.612 121.300 0.068 0.000 2.358 123 W HA 0.458 5.114 4.660 -0.008 0.000 0.307 123 W C 0.014 176.673 176.519 0.234 0.000 1.203 123 W CA -0.104 57.325 57.345 0.140 0.000 1.279 123 W CB 0.604 30.125 29.460 0.102 0.000 1.264 123 W HN 0.337 nan 8.180 nan 0.000 0.474 124 K N 3.308 123.927 120.400 0.365 0.000 2.098 124 K HA 0.415 4.729 4.320 -0.010 0.000 0.258 124 K C -0.505 176.251 176.600 0.260 0.000 0.973 124 K CA -1.147 55.304 56.287 0.273 0.000 0.898 124 K CB 1.808 34.380 32.500 0.121 0.000 1.057 124 K HN 0.506 nan 8.250 nan 0.000 0.447 125 L N 2.515 123.780 121.223 0.070 0.000 2.313 125 L HA 0.070 4.405 4.340 -0.010 0.000 0.282 125 L C -0.095 176.712 176.870 -0.104 0.000 1.092 125 L CA -0.234 54.417 54.840 -0.315 0.000 0.831 125 L CB 0.504 42.459 42.059 -0.173 0.000 1.159 125 L HN 0.502 nan 8.230 nan 0.000 0.442 126 D N 5.756 126.068 120.400 -0.146 0.000 2.508 126 D HA -0.002 4.632 4.640 -0.010 0.000 0.224 126 D C -0.352 175.973 176.300 0.042 0.000 1.171 126 D CA -0.208 53.795 54.000 0.006 0.000 1.006 126 D CB -0.065 40.745 40.800 0.017 0.000 1.073 126 D HN 0.392 nan 8.370 nan 0.000 0.513 127 W N 3.807 125.062 121.300 -0.076 0.000 2.223 127 W HA 0.188 4.841 4.660 -0.011 0.000 0.334 127 W C -0.061 176.426 176.519 -0.053 0.000 1.334 127 W CA 0.236 57.551 57.345 -0.051 0.000 1.246 127 W CB 0.446 29.885 29.460 -0.035 0.000 1.184 127 W HN 0.391 nan 8.180 nan 0.000 0.563 128 D N 1.415 121.427 120.400 -0.648 0.000 2.599 128 D HA 0.097 4.731 4.640 -0.010 0.000 0.252 128 D C 0.057 175.600 176.300 -1.260 0.000 1.232 128 D CA -0.651 52.981 54.000 -0.614 0.000 0.819 128 D CB 0.534 41.194 40.800 -0.234 0.000 1.401 128 D HN 0.494 nan 8.370 nan 0.000 0.429 129 H N -0.166 118.459 119.070 -0.743 0.000 2.518 129 H HA 0.021 4.571 4.556 -0.009 0.000 0.294 129 H C 1.186 176.266 175.328 -0.413 0.000 1.083 129 H CA 1.712 57.418 56.048 -0.570 0.000 1.264 129 H CB 0.111 29.754 29.762 -0.198 0.000 1.370 129 H HN 0.259 nan 8.280 nan 0.000 0.560 130 S N -0.527 114.987 115.700 -0.310 0.000 2.607 130 S HA -0.012 4.453 4.470 -0.010 0.000 0.224 130 S C 1.877 176.376 174.600 -0.168 0.000 0.969 130 S CA 0.159 58.221 58.200 -0.229 0.000 0.927 130 S CB 0.100 63.146 63.200 -0.257 0.000 0.772 130 S HN 0.208 nan 8.310 nan 0.000 0.533 131 V N 1.029 120.777 119.914 -0.276 0.000 2.951 131 V HA 0.062 4.177 4.120 -0.010 0.000 0.255 131 V C 1.673 177.947 176.094 0.300 0.000 1.088 131 V CA 1.070 63.383 62.300 0.022 0.000 1.109 131 V CB -0.310 31.310 31.823 -0.338 0.000 0.724 131 V HN 0.518 nan 8.190 nan 0.000 0.471 132 I N -0.766 119.864 120.570 0.101 0.000 2.556 132 I HA 0.114 4.278 4.170 -0.010 0.000 0.251 132 I C 0.353 176.558 176.117 0.146 0.000 1.105 132 I CA 0.943 62.346 61.300 0.171 0.000 1.436 132 I CB 0.421 38.436 38.000 0.026 0.000 1.139 132 I HN 0.093 nan 8.210 nan 0.000 0.438 133 I N 2.410 122.962 120.570 -0.030 0.000 2.548 133 I HA 0.273 4.437 4.170 -0.010 0.000 0.287 133 I C -2.637 173.334 176.117 -0.243 0.000 1.103 133 I CA -2.228 58.962 61.300 -0.184 0.000 1.049 133 I CB 1.801 39.755 38.000 -0.076 0.000 1.232 133 I HN -0.192 nan 8.210 nan 0.000 0.429 134 P HA 0.111 nan 4.420 nan 0.000 0.263 134 P C 0.848 177.979 177.300 -0.281 0.000 1.195 134 P CA 1.000 63.947 63.100 -0.255 0.000 0.762 134 P CB 0.835 32.409 31.700 -0.210 0.000 0.799 135 G N 2.618 111.261 108.800 -0.263 0.000 2.232 135 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.226 135 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.226 135 G C 0.151 174.981 174.900 -0.118 0.000 0.996 135 G CA 0.010 44.898 45.100 -0.353 0.000 0.626 135 G HN 0.584 nan 8.290 nan 0.000 0.509 136 M N 1.266 120.808 119.600 -0.096 0.000 2.242 136 M HA 0.563 5.037 4.480 -0.010 0.000 0.344 136 M C 0.488 176.775 176.300 -0.021 0.000 1.140 136 M CA 0.411 55.694 55.300 -0.028 0.000 1.160 136 M CB 0.726 33.309 32.600 -0.027 0.000 1.491 136 M HN 0.425 nan 8.290 nan 0.000 0.459 137 Q N 1.777 121.554 119.800 -0.039 0.000 3.017 137 Q HA 0.435 4.769 4.340 -0.010 0.000 0.299 137 Q C -0.893 174.977 176.000 -0.218 0.000 1.046 137 Q CA -1.207 54.571 55.803 -0.042 0.000 0.821 137 Q CB 1.271 29.991 28.738 -0.031 0.000 1.481 137 Q HN 0.542 nan 8.270 nan 0.000 0.494 138 K N 0.585 120.896 120.400 -0.150 0.000 2.180 138 K HA 0.050 4.364 4.320 -0.010 0.000 0.251 138 K C -0.517 175.943 176.600 -0.234 0.000 1.014 138 K CA 0.025 56.133 56.287 -0.297 0.000 0.913 138 K CB 0.125 32.633 32.500 0.014 0.000 1.008 138 K HN 0.629 nan 8.250 nan 0.000 0.490 139 D N 0.454 120.729 120.400 -0.208 0.000 2.708 139 D HA -0.177 4.457 4.640 -0.010 0.000 0.236 139 D C -0.568 175.654 176.300 -0.130 0.000 1.146 139 D CA 1.092 55.018 54.000 -0.124 0.000 0.662 139 D CB -0.637 40.120 40.800 -0.071 0.000 1.059 139 D HN 0.588 nan 8.370 nan 0.000 0.428 140 Q N -0.944 118.751 119.800 -0.175 0.000 2.544 140 Q HA 0.697 5.031 4.340 -0.010 0.000 0.291 140 Q C -0.268 175.674 176.000 -0.097 0.000 1.068 140 Q CA -0.863 54.860 55.803 -0.133 0.000 0.785 140 Q CB 2.494 31.150 28.738 -0.136 0.000 1.481 140 Q HN 0.190 nan 8.270 nan 0.000 0.430 141 S N -0.478 115.187 115.700 -0.058 0.000 2.579 141 S HA 0.606 5.070 4.470 -0.010 0.000 0.272 141 S C -0.976 173.649 174.600 0.042 0.000 1.141 141 S CA -0.816 57.393 58.200 0.015 0.000 0.843 141 S CB 1.039 64.293 63.200 0.090 0.000 1.122 141 S HN 0.455 nan 8.310 nan 0.000 0.468 142 I N 2.668 123.282 120.570 0.073 0.000 2.312 142 I HA 0.315 4.479 4.170 -0.010 0.000 0.291 142 I C 0.435 176.649 176.117 0.161 0.000 1.031 142 I CA -0.038 61.301 61.300 0.065 0.000 1.293 142 I CB -0.133 37.878 38.000 0.019 0.000 1.403 142 I HN 0.744 nan 8.210 nan 0.000 0.484 143 H N 6.571 125.602 119.070 -0.064 0.000 2.463 143 H HA 0.567 5.117 4.556 -0.010 0.000 0.332 143 H C -0.486 174.779 175.328 -0.105 0.000 1.127 143 H CA -0.765 55.240 56.048 -0.070 0.000 1.238 143 H CB 2.596 32.328 29.762 -0.050 0.000 1.478 143 H HN 0.407 nan 8.280 nan 0.000 0.499 144 I N 3.632 124.177 120.570 -0.041 0.000 2.448 144 I HA 0.113 4.278 4.170 -0.010 0.000 0.281 144 I C -0.628 175.459 176.117 -0.051 0.000 1.027 144 I CA -0.592 60.630 61.300 -0.130 0.000 1.111 144 I CB 1.316 39.156 38.000 -0.267 0.000 1.236 144 I HN 0.438 nan 8.210 nan 0.000 0.452 145 E N 5.127 125.336 120.200 0.014 0.000 2.191 145 E HA 0.297 4.641 4.350 -0.010 0.000 0.274 145 E C -0.776 175.878 176.600 0.090 0.000 0.948 145 E CA -0.663 55.761 56.400 0.040 0.000 0.802 145 E CB 2.335 32.066 29.700 0.050 0.000 1.137 145 E HN 0.462 nan 8.360 nan 0.000 0.397 146 N N 2.958 121.700 118.700 0.071 0.000 2.499 146 N HA 0.173 4.907 4.740 -0.010 0.000 0.281 146 N C -0.908 174.647 175.510 0.075 0.000 1.098 146 N CA -0.249 52.860 53.050 0.099 0.000 0.979 146 N CB 0.690 39.216 38.487 0.066 0.000 1.121 146 N HN 0.348 nan 8.380 nan 0.000 0.466 147 L N 3.683 124.956 121.223 0.083 0.000 2.321 147 L HA 0.252 4.586 4.340 -0.010 0.000 0.272 147 L C 0.622 177.519 176.870 0.046 0.000 1.050 147 L CA -0.789 54.078 54.840 0.046 0.000 0.893 147 L CB 0.845 42.917 42.059 0.022 0.000 1.272 147 L HN 0.340 nan 8.230 nan 0.000 0.435 148 K N 2.246 122.672 120.400 0.043 0.000 2.485 148 K HA 0.139 4.454 4.320 -0.010 0.000 0.277 148 K C 0.179 176.817 176.600 0.062 0.000 0.990 148 K CA 0.188 56.507 56.287 0.054 0.000 0.994 148 K CB 1.086 33.608 32.500 0.037 0.000 0.906 148 K HN 0.667 nan 8.250 nan 0.000 0.488 149 S N 1.735 117.505 115.700 0.117 0.000 2.634 149 S HA 0.594 5.058 4.470 -0.010 0.000 0.296 149 S C -0.696 173.980 174.600 0.127 0.000 1.104 149 S CA -0.949 57.340 58.200 0.147 0.000 0.920 149 S CB 2.143 65.476 63.200 0.222 0.000 1.111 149 S HN 0.471 nan 8.310 nan 0.000 0.493 150 E N 0.146 120.317 120.200 -0.048 0.000 2.288 150 E HA 0.384 4.728 4.350 -0.010 0.000 0.268 150 E C -0.774 175.480 176.600 -0.577 0.000 0.885 150 E CA -0.905 55.310 56.400 -0.309 0.000 0.767 150 E CB 2.261 31.865 29.700 -0.159 0.000 1.220 150 E HN 0.590 nan 8.360 nan 0.000 0.427 151 R N 0.798 120.810 120.500 -0.814 0.000 2.734 151 R HA 0.158 4.492 4.340 -0.010 0.000 0.266 151 R C 0.259 176.445 176.300 -0.190 0.000 1.044 151 R CA 0.127 55.928 56.100 -0.498 0.000 1.128 151 R CB 0.409 30.547 30.300 -0.270 0.000 1.010 151 R HN 0.685 nan 8.270 nan 0.000 0.461 152 G N 2.421 111.179 108.800 -0.070 0.000 2.544 152 G HA2 0.068 4.022 3.960 -0.010 0.000 0.242 152 G HA3 0.068 4.022 3.960 -0.010 0.000 0.242 152 G C -0.650 174.231 174.900 -0.031 0.000 1.247 152 G CA -0.461 44.619 45.100 -0.034 0.000 0.840 152 G HN 0.546 nan 8.290 nan 0.000 0.578 153 K N -0.101 120.281 120.400 -0.030 0.000 2.098 153 K HA 0.395 4.710 4.320 -0.010 0.000 0.257 153 K C -0.318 176.278 176.600 -0.006 0.000 0.999 153 K CA -0.266 56.005 56.287 -0.027 0.000 0.924 153 K CB 1.605 34.085 32.500 -0.032 0.000 1.028 153 K HN 0.294 nan 8.250 nan 0.000 0.466 154 I N 3.515 124.089 120.570 0.006 0.000 2.362 154 I HA 0.290 4.454 4.170 -0.010 0.000 0.289 154 I C -0.501 175.619 176.117 0.006 0.000 0.994 154 I CA -0.592 60.719 61.300 0.018 0.000 1.158 154 I CB 0.925 38.959 38.000 0.057 0.000 1.315 154 I HN 0.272 nan 8.210 nan 0.000 0.451 155 L N 4.820 126.038 121.223 -0.008 0.000 2.319 155 L HA 0.543 4.877 4.340 -0.010 0.000 0.267 155 L C -0.413 176.446 176.870 -0.019 0.000 1.011 155 L CA -0.999 53.833 54.840 -0.013 0.000 0.818 155 L CB 1.769 43.818 42.059 -0.018 0.000 1.316 155 L HN 0.563 nan 8.230 nan 0.000 0.432 156 D N 0.238 120.626 120.400 -0.019 0.000 2.432 156 D HA 0.112 4.747 4.640 -0.010 0.000 0.258 156 D C 0.931 177.212 176.300 -0.031 0.000 1.146 156 D CA -0.703 53.281 54.000 -0.027 0.000 1.015 156 D CB 0.750 41.537 40.800 -0.021 0.000 1.107 156 D HN 0.585 nan 8.370 nan 0.000 0.529 157 R N 0.017 120.494 120.500 -0.038 0.000 2.211 157 R HA -0.124 4.210 4.340 -0.010 0.000 0.240 157 R C 0.209 176.485 176.300 -0.040 0.000 1.144 157 R CA 1.190 57.263 56.100 -0.044 0.000 0.992 157 R CB -0.590 29.675 30.300 -0.058 0.000 0.869 157 R HN 0.284 nan 8.270 nan 0.000 0.462 158 N N 0.618 119.299 118.700 -0.032 0.000 2.238 158 N HA 0.057 4.792 4.740 -0.010 0.000 0.222 158 N C -0.592 174.904 175.510 -0.023 0.000 1.133 158 N CA -0.018 53.014 53.050 -0.030 0.000 0.854 158 N CB 0.625 39.095 38.487 -0.027 0.000 1.041 158 N HN 0.252 nan 8.380 nan 0.000 0.510 159 N N -0.440 118.247 118.700 -0.022 0.000 2.901 159 N HA -0.131 4.603 4.740 -0.010 0.000 0.248 159 N C -0.550 174.951 175.510 -0.015 0.000 1.044 159 N CA 0.292 53.331 53.050 -0.019 0.000 0.847 159 N CB -1.575 36.901 38.487 -0.019 0.000 1.127 159 N HN 0.011 nan 8.380 nan 0.000 0.562 160 V N 1.679 121.586 119.914 -0.012 0.000 2.521 160 V HA 0.002 4.117 4.120 -0.010 0.000 0.286 160 V C 1.096 177.187 176.094 -0.006 0.000 1.034 160 V CA 0.111 62.407 62.300 -0.007 0.000 1.045 160 V CB 0.824 32.645 31.823 -0.003 0.000 0.974 160 V HN 0.063 nan 8.190 nan 0.000 0.480 161 E N 4.647 124.844 120.200 -0.005 0.000 2.299 161 E HA 0.172 4.516 4.350 -0.010 0.000 0.272 161 E C 0.336 176.941 176.600 0.008 0.000 1.043 161 E CA -0.173 56.224 56.400 -0.005 0.000 0.895 161 E CB 0.964 30.656 29.700 -0.013 0.000 1.011 161 E HN 0.559 nan 8.360 nan 0.000 0.432 162 L N 1.544 122.778 121.223 0.018 0.000 2.388 162 L HA 0.277 4.611 4.340 -0.010 0.000 0.209 162 L C 0.726 177.656 176.870 0.101 0.000 1.061 162 L CA 0.138 55.011 54.840 0.055 0.000 0.834 162 L CB 0.388 42.477 42.059 0.050 0.000 1.029 162 L HN 0.404 nan 8.230 nan 0.000 0.473 163 A N 1.079 123.922 122.820 0.037 0.000 2.385 163 A HA 0.617 4.931 4.320 -0.010 0.000 0.290 163 A C -1.023 176.490 177.584 -0.118 0.000 1.094 163 A CA -0.517 51.476 52.037 -0.073 0.000 0.729 163 A CB 0.919 19.961 19.000 0.071 0.000 1.194 163 A HN 0.337 nan 8.150 nan 0.000 0.442 164 N N 0.267 118.855 118.700 -0.188 0.000 3.479 164 N HA 0.526 5.260 4.740 -0.010 0.000 0.336 164 N C -0.943 174.482 175.510 -0.142 0.000 1.623 164 N CA -0.548 52.425 53.050 -0.128 0.000 0.759 164 N CB 0.563 39.001 38.487 -0.081 0.000 2.016 164 N HN 0.109 nan 8.380 nan 0.000 0.637 165 T N -0.296 114.198 114.554 -0.101 0.000 2.832 165 T HA 0.684 5.029 4.350 -0.010 0.000 0.313 165 T C 0.271 174.930 174.700 -0.069 0.000 1.035 165 T CA -0.392 61.656 62.100 -0.086 0.000 0.950 165 T CB 0.313 69.134 68.868 -0.078 0.000 0.984 165 T HN 0.672 nan 8.240 nan 0.000 0.486 166 G N 1.480 110.241 108.800 -0.065 0.000 2.940 166 G HA2 0.689 4.643 3.960 -0.010 0.000 0.164 166 G HA3 0.689 4.643 3.960 -0.010 0.000 0.164 166 G C -0.619 174.244 174.900 -0.062 0.000 1.326 166 G CA -0.414 44.655 45.100 -0.052 0.000 1.020 166 G HN 0.605 nan 8.290 nan 0.000 0.586 167 T N -1.263 113.249 114.554 -0.070 0.000 2.909 167 T HA 0.668 5.013 4.350 -0.010 0.000 0.299 167 T C -0.590 174.032 174.700 -0.130 0.000 1.073 167 T CA 0.341 62.367 62.100 -0.123 0.000 0.999 167 T CB 1.415 70.185 68.868 -0.163 0.000 1.098 167 T HN 1.142 nan 8.240 nan 0.000 0.477 168 A N 2.485 125.187 122.820 -0.198 0.000 2.504 168 A HA 0.888 5.202 4.320 -0.010 0.000 0.285 168 A C -2.144 175.266 177.584 -0.290 0.000 1.261 168 A CA -0.642 51.312 52.037 -0.137 0.000 0.741 168 A CB 1.184 20.104 19.000 -0.133 0.000 1.327 168 A HN 0.768 nan 8.150 nan 0.000 0.441 169 Y N 0.264 120.473 120.300 -0.151 0.000 2.361 169 Y HA 0.461 5.005 4.550 -0.009 0.000 0.337 169 Y C 0.047 175.891 175.900 -0.094 0.000 0.965 169 Y CA -0.381 57.658 58.100 -0.101 0.000 1.091 169 Y CB 1.954 40.373 38.460 -0.068 0.000 1.182 169 Y HN 0.679 nan 8.280 nan 0.000 0.450 170 E N 3.819 124.076 120.200 0.096 0.000 2.227 170 E HA 0.465 4.809 4.350 -0.010 0.000 0.282 170 E C -0.952 175.817 176.600 0.283 0.000 1.015 170 E CA -0.348 56.149 56.400 0.162 0.000 0.823 170 E CB 1.196 31.052 29.700 0.260 0.000 1.081 170 E HN 0.497 nan 8.360 nan 0.000 0.396 171 I N 2.920 123.637 120.570 0.245 0.000 2.355 171 I HA 0.446 4.610 4.170 -0.010 0.000 0.288 171 I C 0.481 176.748 176.117 0.250 0.000 0.999 171 I CA -0.275 61.183 61.300 0.264 0.000 1.163 171 I CB 1.584 39.703 38.000 0.199 0.000 1.316 171 I HN 0.544 nan 8.210 nan 0.000 0.454 172 G N 6.425 115.449 108.800 0.372 0.000 2.975 172 G HA2 0.771 4.725 3.960 -0.010 0.000 0.291 172 G HA3 0.771 4.725 3.960 -0.010 0.000 0.291 172 G C -1.189 173.775 174.900 0.106 0.000 1.334 172 G CA -0.563 44.569 45.100 0.054 0.000 0.843 172 G HN 0.370 nan 8.290 nan 0.000 0.548 173 I N -0.099 120.426 120.570 -0.076 0.000 2.569 173 I HA 0.452 4.617 4.170 -0.010 0.000 0.296 173 I C -0.766 175.387 176.117 0.061 0.000 1.028 173 I CA -1.082 60.233 61.300 0.024 0.000 1.082 173 I CB 2.522 40.496 38.000 -0.044 0.000 1.264 173 I HN 0.063 nan 8.210 nan 0.000 0.429 174 V N 7.397 127.397 119.914 0.144 0.000 2.293 174 V HA 0.186 4.300 4.120 -0.010 0.000 0.275 174 V C -1.540 174.612 176.094 0.098 0.000 1.021 174 V CA -1.350 61.037 62.300 0.144 0.000 0.815 174 V CB 1.063 32.994 31.823 0.179 0.000 1.025 174 V HN 0.617 nan 8.190 nan 0.000 0.448 175 P HA -0.337 nan 4.420 nan 0.000 0.235 175 P C 1.631 178.965 177.300 0.058 0.000 1.116 175 P CA 2.038 65.177 63.100 0.065 0.000 0.991 175 P CB 0.166 31.889 31.700 0.038 0.000 0.764 176 K N -1.360 119.069 120.400 0.048 0.000 1.977 176 K HA -0.175 4.140 4.320 -0.010 0.000 0.218 176 K C 1.746 178.357 176.600 0.018 0.000 1.051 176 K CA 1.931 58.235 56.287 0.028 0.000 0.953 176 K CB -0.831 31.686 32.500 0.028 0.000 0.727 176 K HN 0.242 nan 8.250 nan 0.000 0.445 177 N N 0.601 119.322 118.700 0.034 0.000 2.453 177 N HA -0.071 4.663 4.740 -0.010 0.000 0.183 177 N C 0.245 175.771 175.510 0.026 0.000 1.041 177 N CA 0.635 53.691 53.050 0.009 0.000 0.900 177 N CB -0.018 38.508 38.487 0.065 0.000 0.961 177 N HN -0.028 nan 8.380 nan 0.000 0.443 178 V N 0.552 120.518 119.914 0.086 0.000 2.459 178 V HA 0.221 4.336 4.120 -0.010 0.000 0.295 178 V C 0.177 176.348 176.094 0.129 0.000 1.029 178 V CA -0.940 61.448 62.300 0.147 0.000 0.874 178 V CB 1.927 33.874 31.823 0.207 0.000 0.985 178 V HN 0.019 nan 8.190 nan 0.000 0.438 179 S N 2.904 118.672 115.700 0.113 0.000 2.565 179 S HA 0.244 4.708 4.470 -0.010 0.000 0.274 179 S C 0.933 175.486 174.600 -0.079 0.000 1.309 179 S CA -0.441 57.769 58.200 0.018 0.000 1.043 179 S CB 0.796 64.008 63.200 0.020 0.000 0.939 179 S HN 0.801 nan 8.310 nan 0.000 0.504 180 K N 2.717 122.902 120.400 -0.358 0.000 2.555 180 K HA 0.056 4.370 4.320 -0.010 0.000 0.193 180 K C 1.388 177.692 176.600 -0.492 0.000 1.032 180 K CA 0.833 56.555 56.287 -0.941 0.000 1.004 180 K CB 0.023 32.074 32.500 -0.749 0.000 0.804 180 K HN 0.534 nan 8.250 nan 0.000 0.496 181 K N 0.089 120.392 120.400 -0.161 0.000 2.098 181 K HA -0.038 4.276 4.320 -0.010 0.000 0.203 181 K C 0.830 177.493 176.600 0.104 0.000 1.051 181 K CA 1.238 57.511 56.287 -0.024 0.000 0.957 181 K CB 0.220 32.722 32.500 0.004 0.000 0.738 181 K HN 0.074 nan 8.250 nan 0.000 0.447 182 D N -0.077 120.441 120.400 0.197 0.000 2.371 182 D HA -0.092 4.542 4.640 -0.010 0.000 0.234 182 D C 0.763 177.248 176.300 0.309 0.000 1.049 182 D CA 0.538 54.750 54.000 0.353 0.000 0.907 182 D CB -0.019 41.123 40.800 0.570 0.000 0.891 182 D HN 0.144 nan 8.370 nan 0.000 0.531 183 Y N 1.149 121.473 120.300 0.040 0.000 2.497 183 Y HA -0.067 4.477 4.550 -0.010 0.000 0.292 183 Y C 1.821 177.721 175.900 -0.001 0.000 1.137 183 Y CA 0.375 58.471 58.100 -0.006 0.000 1.285 183 Y CB -0.104 38.355 38.460 -0.002 0.000 0.991 183 Y HN 0.025 nan 8.280 nan 0.000 0.556 184 K N -0.486 120.029 120.400 0.191 0.000 1.995 184 K HA -0.019 4.295 4.320 -0.010 0.000 0.207 184 K C 2.433 179.093 176.600 0.099 0.000 1.041 184 K CA 1.061 57.424 56.287 0.126 0.000 0.942 184 K CB -0.498 32.074 32.500 0.119 0.000 0.731 184 K HN 0.111 nan 8.250 nan 0.000 0.439 185 A N 1.762 124.668 122.820 0.145 0.000 1.940 185 A HA -0.168 4.146 4.320 -0.010 0.000 0.219 185 A C 2.206 179.793 177.584 0.005 0.000 1.176 185 A CA 1.418 53.558 52.037 0.173 0.000 0.631 185 A CB -0.795 18.479 19.000 0.456 0.000 0.814 185 A HN 0.212 nan 8.150 nan 0.000 0.446 186 I N -0.400 120.024 120.570 -0.242 0.000 2.113 186 I HA -0.298 3.866 4.170 -0.010 0.000 0.238 186 I C 3.031 179.128 176.117 -0.033 0.000 1.070 186 I CA 1.178 62.308 61.300 -0.284 0.000 1.332 186 I CB -0.463 37.291 38.000 -0.411 0.000 1.044 186 I HN 0.363 nan 8.210 nan 0.000 0.402 187 A N 0.610 123.408 122.820 -0.037 0.000 1.908 187 A HA -0.304 4.011 4.320 -0.010 0.000 0.218 187 A C 2.238 179.816 177.584 -0.009 0.000 1.181 187 A CA 2.223 54.255 52.037 -0.008 0.000 0.627 187 A CB -0.543 18.465 19.000 0.014 0.000 0.818 187 A HN 0.285 nan 8.150 nan 0.000 0.445 188 K N 0.101 120.504 120.400 0.005 0.000 1.987 188 K HA -0.224 4.090 4.320 -0.010 0.000 0.216 188 K C 1.986 178.559 176.600 -0.045 0.000 1.051 188 K CA 2.203 58.490 56.287 -0.000 0.000 0.942 188 K CB -0.411 32.111 32.500 0.036 0.000 0.722 188 K HN 0.401 nan 8.250 nan 0.000 0.444 189 E N 0.096 120.251 120.200 -0.076 0.000 2.118 189 E HA -0.107 4.237 4.350 -0.010 0.000 0.195 189 E C 1.472 177.910 176.600 -0.271 0.000 0.992 189 E CA 1.387 57.636 56.400 -0.253 0.000 0.804 189 E CB -0.104 29.227 29.700 -0.616 0.000 0.741 189 E HN 0.432 nan 8.360 nan 0.000 0.458 190 L N -0.161 120.968 121.223 -0.158 0.000 2.611 190 L HA 0.167 4.501 4.340 -0.010 0.000 0.229 190 L C 0.238 177.058 176.870 -0.083 0.000 1.137 190 L CA 0.214 54.992 54.840 -0.102 0.000 0.901 190 L CB -0.021 42.032 42.059 -0.011 0.000 1.098 190 L HN -0.040 nan 8.230 nan 0.000 0.456 191 S N 1.126 116.776 115.700 -0.082 0.000 3.682 191 S HA -0.162 4.302 4.470 -0.010 0.000 0.354 191 S C 0.044 174.588 174.600 -0.094 0.000 1.034 191 S CA 0.923 59.077 58.200 -0.077 0.000 1.084 191 S CB -1.891 61.261 63.200 -0.080 0.000 0.903 191 S HN 0.589 nan 8.310 nan 0.000 0.470 192 I N -2.238 118.284 120.570 -0.081 0.000 2.828 192 I HA 0.814 4.979 4.170 -0.010 0.000 0.302 192 I C 0.329 176.430 176.117 -0.027 0.000 1.101 192 I CA -1.070 60.164 61.300 -0.109 0.000 1.031 192 I CB 2.239 40.153 38.000 -0.145 0.000 1.231 192 I HN 0.161 nan 8.210 nan 0.000 0.427 193 S N 2.004 117.703 115.700 -0.002 0.000 2.614 193 S HA 0.253 4.717 4.470 -0.010 0.000 0.265 193 S C 0.629 175.282 174.600 0.089 0.000 1.303 193 S CA -0.292 57.936 58.200 0.046 0.000 1.000 193 S CB 1.650 64.879 63.200 0.048 0.000 0.935 193 S HN 0.851 nan 8.310 nan 0.000 0.551 194 E N 0.207 120.451 120.200 0.072 0.000 2.107 194 E HA -0.168 4.176 4.350 -0.010 0.000 0.191 194 E C 1.351 177.999 176.600 0.080 0.000 0.982 194 E CA 1.029 57.478 56.400 0.082 0.000 0.809 194 E CB -0.133 29.625 29.700 0.096 0.000 0.756 194 E HN 0.825 nan 8.360 nan 0.000 0.459 195 D N 0.028 120.473 120.400 0.075 0.000 2.116 195 D HA -0.238 4.396 4.640 -0.010 0.000 0.193 195 D C 1.806 178.133 176.300 0.045 0.000 0.998 195 D CA 1.176 55.209 54.000 0.056 0.000 0.836 195 D CB -0.338 40.494 40.800 0.053 0.000 0.951 195 D HN 0.211 nan 8.370 nan 0.000 0.449 196 Y N 1.060 121.341 120.300 -0.032 0.000 2.114 196 Y HA -0.205 4.340 4.550 -0.010 0.000 0.282 196 Y C 2.332 178.184 175.900 -0.081 0.000 1.165 196 Y CA 1.829 59.899 58.100 -0.050 0.000 1.148 196 Y CB -0.507 37.923 38.460 -0.049 0.000 0.972 196 Y HN 0.027 nan 8.280 nan 0.000 0.504 197 I N 0.508 120.997 120.570 -0.135 0.000 2.127 197 I HA -0.362 3.802 4.170 -0.010 0.000 0.241 197 I C 2.649 178.588 176.117 -0.297 0.000 1.075 197 I CA 2.020 63.132 61.300 -0.313 0.000 1.334 197 I CB -0.610 37.184 38.000 -0.343 0.000 1.040 197 I HN 0.225 nan 8.210 nan 0.000 0.405 198 K N 1.018 121.354 120.400 -0.106 0.000 2.044 198 K HA -0.311 4.003 4.320 -0.010 0.000 0.210 198 K C 2.198 178.724 176.600 -0.124 0.000 1.049 198 K CA 2.051 58.332 56.287 -0.010 0.000 0.927 198 K CB -0.228 32.297 32.500 0.043 0.000 0.713 198 K HN 0.329 nan 8.250 nan 0.000 0.443 199 Q N 0.044 119.737 119.800 -0.179 0.000 2.014 199 Q HA -0.246 4.088 4.340 -0.010 0.000 0.207 199 Q C 2.253 178.073 176.000 -0.299 0.000 0.993 199 Q CA 1.982 57.657 55.803 -0.212 0.000 0.850 199 Q CB -0.032 28.578 28.738 -0.213 0.000 0.916 199 Q HN 0.367 nan 8.270 nan 0.000 0.417 200 Q N -0.441 119.094 119.800 -0.442 0.000 2.077 200 Q HA -0.186 4.148 4.340 -0.010 0.000 0.206 200 Q C 2.017 177.777 176.000 -0.400 0.000 0.989 200 Q CA 1.465 56.998 55.803 -0.449 0.000 0.853 200 Q CB -0.325 28.085 28.738 -0.547 0.000 0.907 200 Q HN 0.503 nan 8.270 nan 0.000 0.418 201 M N 0.452 119.863 119.600 -0.314 0.000 2.394 201 M HA -0.078 4.396 4.480 -0.010 0.000 0.264 201 M C 0.452 176.615 176.300 -0.227 0.000 1.073 201 M CA 0.948 56.107 55.300 -0.236 0.000 1.111 201 M CB -0.725 31.824 32.600 -0.084 0.000 1.401 201 M HN 0.006 nan 8.290 nan 0.000 0.448 202 D N 0.489 120.759 120.400 -0.217 0.000 2.336 202 D HA 0.097 4.731 4.640 -0.010 0.000 0.228 202 D C 0.287 176.436 176.300 -0.252 0.000 1.120 202 D CA 0.069 53.957 54.000 -0.188 0.000 0.839 202 D CB 0.067 40.793 40.800 -0.123 0.000 0.932 202 D HN 0.399 nan 8.370 nan 0.000 0.509 203 Q N 0.303 119.860 119.800 -0.404 0.000 2.394 203 Q HA 0.110 4.444 4.340 -0.010 0.000 0.248 203 Q C 1.230 176.956 176.000 -0.457 0.000 0.992 203 Q CA -0.242 55.259 55.803 -0.503 0.000 0.888 203 Q CB 0.688 28.897 28.738 -0.881 0.000 1.257 203 Q HN 0.162 nan 8.270 nan 0.000 0.462 204 N N 1.370 119.890 118.700 -0.301 0.000 2.120 204 N HA -0.206 4.528 4.740 -0.010 0.000 0.188 204 N C 1.345 176.814 175.510 -0.068 0.000 1.024 204 N CA 1.762 54.728 53.050 -0.139 0.000 0.852 204 N CB -0.395 38.073 38.487 -0.032 0.000 1.003 204 N HN 0.821 nan 8.380 nan 0.000 0.424 205 W N 0.380 121.668 121.300 -0.020 0.000 2.699 205 W HA 0.312 4.966 4.660 -0.010 0.000 0.249 205 W C -0.573 175.935 176.519 -0.019 0.000 1.280 205 W CA -0.561 56.774 57.345 -0.017 0.000 1.345 205 W CB -0.760 28.691 29.460 -0.015 0.000 1.128 205 W HN -0.200 nan 8.180 nan 0.000 0.642 206 V N 4.123 123.886 119.914 -0.250 0.000 2.585 206 V HA -0.011 4.103 4.120 -0.010 0.000 0.296 206 V C 0.392 176.480 176.094 -0.010 0.000 1.035 206 V CA 0.632 62.828 62.300 -0.173 0.000 1.084 206 V CB 0.680 32.249 31.823 -0.423 0.000 0.953 206 V HN 0.070 nan 8.190 nan 0.000 0.483 207 Q N 2.207 122.051 119.800 0.074 0.000 2.495 207 Q HA 0.264 4.598 4.340 -0.010 0.000 0.283 207 Q C 0.798 176.826 176.000 0.046 0.000 1.097 207 Q CA -0.694 55.143 55.803 0.057 0.000 0.836 207 Q CB 1.440 30.228 28.738 0.083 0.000 1.426 207 Q HN 0.795 nan 8.270 nan 0.000 0.459 208 D N 0.563 120.984 120.400 0.035 0.000 2.203 208 D HA -0.209 4.425 4.640 -0.010 0.000 0.199 208 D C 0.439 176.769 176.300 0.049 0.000 0.997 208 D CA 1.905 55.924 54.000 0.032 0.000 0.863 208 D CB 0.298 41.112 40.800 0.023 0.000 0.928 208 D HN 0.509 nan 8.370 nan 0.000 0.458 209 D N -1.603 118.835 120.400 0.064 0.000 2.538 209 D HA 0.062 4.696 4.640 -0.010 0.000 0.231 209 D C -0.413 175.958 176.300 0.118 0.000 1.229 209 D CA -0.256 53.793 54.000 0.081 0.000 0.828 209 D CB -0.446 40.392 40.800 0.064 0.000 1.035 209 D HN -0.092 nan 8.370 nan 0.000 0.495 210 T N 1.148 115.784 114.554 0.136 0.000 2.869 210 T HA 0.239 4.584 4.350 -0.010 0.000 0.295 210 T C -0.416 174.422 174.700 0.230 0.000 0.987 210 T CA -0.479 61.742 62.100 0.201 0.000 1.109 210 T CB 0.611 69.638 68.868 0.265 0.000 0.932 210 T HN 0.132 nan 8.240 nan 0.000 0.518 211 F N 4.582 124.607 119.950 0.125 0.000 2.438 211 F HA 0.489 5.010 4.527 -0.010 0.000 0.356 211 F C -0.620 175.279 175.800 0.165 0.000 1.099 211 F CA -0.943 57.121 58.000 0.107 0.000 1.185 211 F CB 0.468 39.510 39.000 0.070 0.000 1.115 211 F HN 0.219 nan 8.300 nan 0.000 0.526 212 V N 8.813 128.314 119.914 -0.689 0.000 2.350 212 V HA 0.331 4.445 4.120 -0.010 0.000 0.285 212 V C -2.122 173.457 176.094 -0.858 0.000 1.014 212 V CA -1.794 60.178 62.300 -0.547 0.000 0.831 212 V CB 1.265 32.918 31.823 -0.284 0.000 1.000 212 V HN 0.663 nan 8.190 nan 0.000 0.433 213 P HA 0.212 nan 4.420 nan 0.000 0.271 213 P C 0.251 177.472 177.300 -0.133 0.000 1.220 213 P CA 0.091 62.958 63.100 -0.387 0.000 0.768 213 P CB 1.662 33.308 31.700 -0.089 0.000 0.848 214 L N 1.890 123.092 121.223 -0.035 0.000 2.467 214 L HA 0.314 4.648 4.340 -0.010 0.000 0.213 214 L C 1.289 178.242 176.870 0.139 0.000 1.053 214 L CA 0.699 55.590 54.840 0.085 0.000 0.847 214 L CB -0.033 42.050 42.059 0.041 0.000 1.075 214 L HN 0.431 nan 8.230 nan 0.000 0.479 215 K N -0.489 119.957 120.400 0.077 0.000 2.587 215 K HA 0.334 4.648 4.320 -0.010 0.000 0.276 215 K C -1.421 175.175 176.600 -0.007 0.000 0.956 215 K CA -0.448 55.860 56.287 0.036 0.000 0.857 215 K CB 2.318 34.833 32.500 0.026 0.000 1.431 215 K HN -0.257 nan 8.250 nan 0.000 0.420 216 T N 1.662 116.142 114.554 -0.124 0.000 2.902 216 T HA 0.537 4.881 4.350 -0.010 0.000 0.283 216 T C -0.821 173.636 174.700 -0.405 0.000 1.009 216 T CA -0.658 61.231 62.100 -0.352 0.000 1.051 216 T CB 1.280 69.707 68.868 -0.735 0.000 0.999 216 T HN 0.420 nan 8.240 nan 0.000 0.474 217 V N 0.863 120.611 119.914 -0.276 0.000 2.841 217 V HA 0.653 4.767 4.120 -0.010 0.000 0.310 217 V C 0.904 176.999 176.094 0.002 0.000 1.090 217 V CA -1.075 61.202 62.300 -0.038 0.000 0.930 217 V CB 2.032 33.874 31.823 0.030 0.000 1.014 217 V HN 0.594 nan 8.190 nan 0.000 0.425 218 K N 3.463 123.946 120.400 0.137 0.000 2.009 218 K HA -0.032 4.282 4.320 -0.010 0.000 0.210 218 K C 0.739 177.373 176.600 0.057 0.000 1.049 218 K CA 2.348 58.638 56.287 0.004 0.000 0.929 218 K CB -0.107 32.257 32.500 -0.227 0.000 0.714 218 K HN 0.908 nan 8.250 nan 0.000 0.440 219 K N -1.121 119.281 120.400 0.002 0.000 2.443 219 K HA 0.391 4.706 4.320 -0.010 0.000 0.251 219 K C -1.084 175.379 176.600 -0.228 0.000 0.972 219 K CA -1.000 55.229 56.287 -0.096 0.000 0.833 219 K CB 1.530 33.987 32.500 -0.071 0.000 1.317 219 K HN -0.165 nan 8.250 nan 0.000 0.441 220 M N 3.885 123.223 119.600 -0.437 0.000 2.589 220 M HA 0.102 4.576 4.480 -0.010 0.000 0.340 220 M C -1.220 174.945 176.300 -0.225 0.000 1.308 220 M CA -0.503 54.578 55.300 -0.364 0.000 1.332 220 M CB -0.284 31.981 32.600 -0.557 0.000 1.219 220 M HN 0.705 nan 8.290 nan 0.000 0.467 221 D N 1.393 121.682 120.400 -0.185 0.000 2.411 221 D HA 0.107 4.741 4.640 -0.010 0.000 0.251 221 D C 0.469 176.735 176.300 -0.057 0.000 1.201 221 D CA -0.185 53.708 54.000 -0.178 0.000 0.996 221 D CB 0.645 41.211 40.800 -0.390 0.000 1.101 221 D HN 0.354 nan 8.370 nan 0.000 0.504 222 E N -0.502 119.716 120.200 0.031 0.000 2.204 222 E HA -0.137 4.207 4.350 -0.010 0.000 0.194 222 E C 1.921 178.678 176.600 0.262 0.000 0.989 222 E CA 0.790 57.273 56.400 0.137 0.000 0.824 222 E CB -0.468 29.322 29.700 0.149 0.000 0.756 222 E HN 0.608 nan 8.360 nan 0.000 0.477 223 Y N 0.399 120.715 120.300 0.027 0.000 2.014 223 Y HA -0.257 4.287 4.550 -0.010 0.000 0.270 223 Y C 2.325 178.277 175.900 0.086 0.000 1.145 223 Y CA 0.470 58.593 58.100 0.038 0.000 1.106 223 Y CB -0.383 38.083 38.460 0.011 0.000 0.968 223 Y HN 0.021 nan 8.280 nan 0.000 0.484 224 L N -0.567 120.815 121.223 0.266 0.000 2.179 224 L HA -0.137 4.198 4.340 -0.010 0.000 0.208 224 L C 2.628 179.650 176.870 0.254 0.000 1.096 224 L CA 1.298 56.302 54.840 0.273 0.000 0.779 224 L CB -1.026 41.133 42.059 0.166 0.000 0.922 224 L HN 0.116 nan 8.230 nan 0.000 0.443 225 S N -0.199 115.580 115.700 0.131 0.000 2.387 225 S HA -0.248 4.216 4.470 -0.010 0.000 0.230 225 S C 1.580 176.234 174.600 0.091 0.000 1.035 225 S CA 2.046 60.288 58.200 0.071 0.000 1.014 225 S CB -0.217 62.993 63.200 0.017 0.000 0.836 225 S HN 0.517 nan 8.310 nan 0.000 0.466 226 D N -0.536 119.941 120.400 0.128 0.000 2.271 226 D HA 0.109 4.743 4.640 -0.010 0.000 0.206 226 D C 1.364 177.752 176.300 0.146 0.000 0.967 226 D CA 0.386 54.445 54.000 0.098 0.000 0.867 226 D CB -0.210 40.643 40.800 0.089 0.000 0.960 226 D HN 0.470 nan 8.370 nan 0.000 0.509 227 F N 1.705 121.715 119.950 0.099 0.000 2.161 227 F HA -0.136 4.385 4.527 -0.010 0.000 0.300 227 F C 2.014 177.953 175.800 0.232 0.000 1.089 227 F CA 1.321 59.427 58.000 0.176 0.000 1.282 227 F CB -0.308 38.791 39.000 0.164 0.000 1.010 227 F HN -0.041 nan 8.300 nan 0.000 0.485 228 A N 0.546 123.354 122.820 -0.021 0.000 1.929 228 A HA -0.103 4.212 4.320 -0.010 0.000 0.216 228 A C 2.238 179.764 177.584 -0.097 0.000 1.176 228 A CA 1.211 53.182 52.037 -0.110 0.000 0.628 228 A CB -0.513 18.494 19.000 0.011 0.000 0.816 228 A HN 0.260 nan 8.150 nan 0.000 0.444 229 K N 0.367 120.716 120.400 -0.085 0.000 2.097 229 K HA -0.159 4.155 4.320 -0.010 0.000 0.206 229 K C 1.954 178.352 176.600 -0.336 0.000 1.049 229 K CA 1.606 57.789 56.287 -0.174 0.000 0.933 229 K CB -0.380 32.055 32.500 -0.108 0.000 0.717 229 K HN 0.660 nan 8.250 nan 0.000 0.442 230 K N 0.190 120.435 120.400 -0.258 0.000 1.985 230 K HA -0.115 4.199 4.320 -0.010 0.000 0.210 230 K C 1.540 177.825 176.600 -0.525 0.000 1.047 230 K CA 1.480 57.520 56.287 -0.412 0.000 0.932 230 K CB -0.112 32.121 32.500 -0.446 0.000 0.716 230 K HN 0.015 nan 8.250 nan 0.000 0.439 231 F N 0.191 120.001 119.950 -0.233 0.000 2.732 231 F HA 0.155 4.676 4.527 -0.010 0.000 0.303 231 F C -0.197 175.661 175.800 0.097 0.000 1.110 231 F CA 0.187 58.153 58.000 -0.056 0.000 1.355 231 F CB -0.220 38.684 39.000 -0.160 0.000 1.081 231 F HN 0.226 nan 8.300 nan 0.000 0.565 232 H N -0.962 118.136 119.070 0.046 0.000 2.839 232 H HA -0.164 4.386 4.556 -0.010 0.000 0.298 232 H C 0.234 175.597 175.328 0.058 0.000 1.224 232 H CA -0.062 56.010 56.048 0.039 0.000 1.144 232 H CB -2.190 27.594 29.762 0.038 0.000 1.372 232 H HN 0.226 nan 8.280 nan 0.000 0.408 233 L N -0.189 121.098 121.223 0.107 0.000 2.476 233 L HA 0.283 4.618 4.340 -0.010 0.000 0.255 233 L C 1.035 177.977 176.870 0.120 0.000 1.218 233 L CA 0.326 55.222 54.840 0.094 0.000 0.819 233 L CB 0.566 42.623 42.059 -0.005 0.000 1.119 233 L HN 0.195 nan 8.230 nan 0.000 0.485 234 T N -0.401 114.269 114.554 0.194 0.000 2.855 234 T HA 0.477 4.822 4.350 -0.010 0.000 0.281 234 T C -0.196 174.588 174.700 0.140 0.000 1.007 234 T CA -0.651 61.545 62.100 0.160 0.000 1.009 234 T CB 1.596 70.595 68.868 0.218 0.000 0.983 234 T HN 0.727 nan 8.240 nan 0.000 0.455 235 T N 0.457 115.001 114.554 -0.017 0.000 2.855 235 T HA 0.706 5.051 4.350 -0.010 0.000 0.281 235 T C -0.621 173.975 174.700 -0.173 0.000 1.007 235 T CA -0.986 61.115 62.100 0.002 0.000 1.009 235 T CB 1.290 70.201 68.868 0.072 0.000 0.983 235 T HN 0.480 nan 8.240 nan 0.000 0.455 236 N N 1.242 119.858 118.700 -0.140 0.000 2.500 236 N HA 0.195 4.929 4.740 -0.010 0.000 0.291 236 N C -1.038 174.376 175.510 -0.160 0.000 1.092 236 N CA -0.547 52.355 53.050 -0.247 0.000 0.890 236 N CB 2.077 40.238 38.487 -0.544 0.000 1.466 236 N HN 0.872 nan 8.380 nan 0.000 0.507 237 E N 2.149 122.194 120.200 -0.258 0.000 2.415 237 E HA 0.188 4.532 4.350 -0.010 0.000 0.263 237 E C -0.930 175.473 176.600 -0.328 0.000 0.995 237 E CA 0.407 56.481 56.400 -0.542 0.000 0.915 237 E CB 0.566 29.969 29.700 -0.495 0.000 0.951 237 E HN 0.515 nan 8.360 nan 0.000 0.449 238 T N 3.095 117.451 114.554 -0.330 0.000 2.883 238 T HA 0.215 4.560 4.350 -0.010 0.000 0.301 238 T C -1.183 173.420 174.700 -0.161 0.000 1.158 238 T CA -0.722 61.270 62.100 -0.179 0.000 1.007 238 T CB 1.278 70.084 68.868 -0.103 0.000 1.186 238 T HN 0.523 nan 8.240 nan 0.000 0.499 239 E N 1.159 121.302 120.200 -0.095 0.000 2.366 239 E HA 0.549 4.893 4.350 -0.010 0.000 0.266 239 E C -0.780 175.803 176.600 -0.029 0.000 1.051 239 E CA -0.353 56.007 56.400 -0.068 0.000 0.884 239 E CB 1.430 31.102 29.700 -0.048 0.000 1.006 239 E HN 0.456 nan 8.360 nan 0.000 0.417 240 S N 1.226 116.920 115.700 -0.011 0.000 2.565 240 S HA 0.286 4.750 4.470 -0.010 0.000 0.274 240 S C -1.292 173.333 174.600 0.042 0.000 1.144 240 S CA -0.932 57.303 58.200 0.059 0.000 0.849 240 S CB 1.178 64.453 63.200 0.125 0.000 1.103 240 S HN 0.448 nan 8.310 nan 0.000 0.455 241 R N 2.278 122.821 120.500 0.072 0.000 2.537 241 R HA 0.305 4.639 4.340 -0.010 0.000 0.281 241 R C -0.345 175.912 176.300 -0.073 0.000 0.988 241 R CA 0.780 56.857 56.100 -0.038 0.000 1.077 241 R CB -0.446 29.874 30.300 0.034 0.000 0.932 241 R HN 0.652 nan 8.270 nan 0.000 0.409 242 N N 2.159 120.678 118.700 -0.302 0.000 2.229 242 N HA 0.333 5.067 4.740 -0.010 0.000 0.298 242 N C -1.959 173.272 175.510 -0.464 0.000 1.114 242 N CA -0.611 52.333 53.050 -0.176 0.000 0.776 242 N CB 0.914 39.373 38.487 -0.046 0.000 1.501 242 N HN 0.444 nan 8.380 nan 0.000 0.474 243 Y N 2.457 122.863 120.300 0.176 0.000 2.526 243 Y HA 0.371 4.915 4.550 -0.010 0.000 0.328 243 Y C -1.837 174.087 175.900 0.040 0.000 0.995 243 Y CA -1.675 56.456 58.100 0.051 0.000 1.304 243 Y CB 1.931 40.362 38.460 -0.048 0.000 1.096 243 Y HN 0.578 nan 8.280 nan 0.000 0.499 244 P HA -0.215 nan 4.420 nan 0.000 0.217 244 P C 1.360 178.693 177.300 0.054 0.000 1.151 244 P CA 1.527 64.674 63.100 0.078 0.000 0.849 244 P CB 0.404 32.130 31.700 0.043 0.000 0.787 245 L N -1.721 119.523 121.223 0.034 0.000 2.478 245 L HA -0.041 4.293 4.340 -0.010 0.000 0.223 245 L C 1.216 178.029 176.870 -0.095 0.000 1.140 245 L CA 1.036 55.855 54.840 -0.033 0.000 0.842 245 L CB -0.960 41.063 42.059 -0.060 0.000 0.953 245 L HN 0.146 nan 8.230 nan 0.000 0.452 246 E N -0.147 120.026 120.200 -0.045 0.000 3.211 246 E HA -0.403 3.942 4.350 -0.010 0.000 0.393 246 E C 1.276 177.704 176.600 -0.285 0.000 1.515 246 E CA 1.873 58.212 56.400 -0.103 0.000 1.385 246 E CB -0.889 28.790 29.700 -0.035 0.000 1.616 246 E HN 0.252 nan 8.360 nan 0.000 0.489 247 K N 0.532 120.731 120.400 -0.334 0.000 2.283 247 K HA 0.048 4.363 4.320 -0.010 0.000 0.202 247 K C 2.008 178.140 176.600 -0.780 0.000 1.048 247 K CA 0.811 56.807 56.287 -0.484 0.000 0.948 247 K CB -0.070 32.251 32.500 -0.297 0.000 0.742 247 K HN 0.415 nan 8.250 nan 0.000 0.458 248 A N 1.294 123.522 122.820 -0.986 0.000 2.131 248 A HA -0.121 4.193 4.320 -0.010 0.000 0.220 248 A C 1.799 179.146 177.584 -0.396 0.000 1.158 248 A CA 1.906 53.354 52.037 -0.981 0.000 0.665 248 A CB -0.453 18.212 19.000 -0.557 0.000 0.795 248 A HN 0.405 nan 8.150 nan 0.000 0.460 249 T N -5.043 109.316 114.554 -0.325 0.000 3.231 249 T HA 0.263 4.607 4.350 -0.010 0.000 0.292 249 T C 1.227 175.765 174.700 -0.269 0.000 1.001 249 T CA 0.566 62.546 62.100 -0.201 0.000 0.920 249 T CB 0.188 68.972 68.868 -0.140 0.000 1.140 249 T HN 0.124 nan 8.240 nan 0.000 0.525 250 S N 2.030 117.479 115.700 -0.418 0.000 2.359 250 S HA -0.156 4.309 4.470 -0.010 0.000 0.224 250 S C 1.647 175.933 174.600 -0.524 0.000 1.035 250 S CA 1.816 59.629 58.200 -0.647 0.000 1.018 250 S CB -0.426 62.139 63.200 -1.059 0.000 0.876 250 S HN 0.761 nan 8.310 nan 0.000 0.448 251 H N 0.455 119.379 119.070 -0.242 0.000 2.357 251 H HA 0.054 4.604 4.556 -0.010 0.000 0.301 251 H C 2.059 177.420 175.328 0.055 0.000 1.082 251 H CA 1.255 57.259 56.048 -0.073 0.000 1.342 251 H CB -0.309 29.431 29.762 -0.037 0.000 1.389 251 H HN 0.174 nan 8.280 nan 0.000 0.511 252 L N 0.286 121.664 121.223 0.259 0.000 2.093 252 L HA -0.060 4.274 4.340 -0.010 0.000 0.208 252 L C 1.604 178.534 176.870 0.100 0.000 1.085 252 L CA 1.493 56.474 54.840 0.235 0.000 0.755 252 L CB -0.370 41.736 42.059 0.078 0.000 0.904 252 L HN 0.253 nan 8.230 nan 0.000 0.435 253 L N -1.414 119.797 121.223 -0.020 0.000 2.202 253 L HA 0.369 4.703 4.340 -0.010 0.000 0.205 253 L C 1.628 178.446 176.870 -0.086 0.000 1.083 253 L CA 0.384 55.202 54.840 -0.037 0.000 0.790 253 L CB -1.024 40.975 42.059 -0.100 0.000 0.942 253 L HN 0.457 nan 8.230 nan 0.000 0.452 254 G N -0.052 108.631 108.800 -0.195 0.000 2.498 254 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.245 254 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.245 254 G C -0.656 174.136 174.900 -0.180 0.000 1.204 254 G CA 0.116 45.087 45.100 -0.215 0.000 0.933 254 G HN 0.414 nan 8.290 nan 0.000 0.574 255 Y N -3.012 117.238 120.300 -0.083 0.000 2.788 255 Y HA 0.734 5.278 4.550 -0.010 0.000 0.335 255 Y C -0.116 175.849 175.900 0.108 0.000 1.287 255 Y CA -0.699 57.418 58.100 0.029 0.000 1.068 255 Y CB 0.635 39.075 38.460 -0.032 0.000 1.340 255 Y HN 1.766 nan 8.280 nan 0.000 0.449 256 V N -0.696 119.460 119.914 0.402 0.000 2.919 256 V HA 1.121 5.235 4.120 -0.010 0.000 0.316 256 V C -0.240 176.050 176.094 0.326 0.000 1.077 256 V CA -0.211 62.248 62.300 0.266 0.000 0.977 256 V CB 1.269 33.222 31.823 0.216 0.000 1.039 256 V HN 1.732 nan 8.190 nan 0.000 0.441 257 G N 1.266 110.198 108.800 0.220 0.000 2.677 257 G HA2 0.680 4.634 3.960 -0.010 0.000 0.291 257 G HA3 0.680 4.634 3.960 -0.010 0.000 0.291 257 G C -3.528 171.444 174.900 0.121 0.000 1.435 257 G CA -1.439 43.781 45.100 0.200 0.000 0.826 257 G HN 0.659 nan 8.290 nan 0.000 0.491 258 P HA 0.168 nan 4.420 nan 0.000 0.265 258 P C 0.383 177.699 177.300 0.026 0.000 1.193 258 P CA -0.221 62.921 63.100 0.070 0.000 0.765 258 P CB 0.835 32.582 31.700 0.078 0.000 0.823 259 I N 3.328 123.888 120.570 -0.017 0.000 2.648 259 I HA -0.000 4.164 4.170 -0.010 0.000 0.284 259 I C 0.535 176.633 176.117 -0.031 0.000 1.153 259 I CA -0.015 61.235 61.300 -0.084 0.000 1.426 259 I CB 0.408 38.313 38.000 -0.159 0.000 1.381 259 I HN 0.450 nan 8.210 nan 0.000 0.571 260 N N 3.763 122.449 118.700 -0.025 0.000 2.671 260 N HA 0.236 4.970 4.740 -0.010 0.000 0.303 260 N C 0.448 175.964 175.510 0.010 0.000 1.277 260 N CA -0.438 52.615 53.050 0.005 0.000 0.933 260 N CB 0.900 39.396 38.487 0.015 0.000 1.190 260 N HN 0.502 nan 8.380 nan 0.000 0.600 261 S N -0.529 115.182 115.700 0.018 0.000 2.351 261 S HA -0.216 4.248 4.470 -0.010 0.000 0.220 261 S C 1.219 175.836 174.600 0.027 0.000 1.035 261 S CA 1.654 59.867 58.200 0.022 0.000 1.031 261 S CB -0.686 62.525 63.200 0.019 0.000 0.928 261 S HN 0.610 nan 8.310 nan 0.000 0.433 262 E N 1.230 121.446 120.200 0.026 0.000 2.070 262 E HA -0.175 4.170 4.350 -0.010 0.000 0.197 262 E C 2.070 178.700 176.600 0.050 0.000 1.004 262 E CA 1.807 58.224 56.400 0.028 0.000 0.805 262 E CB -0.357 29.357 29.700 0.022 0.000 0.744 262 E HN 0.676 nan 8.360 nan 0.000 0.451 263 E N 0.195 120.442 120.200 0.078 0.000 2.118 263 E HA -0.170 4.174 4.350 -0.010 0.000 0.195 263 E C 2.091 178.820 176.600 0.214 0.000 0.992 263 E CA 0.899 57.417 56.400 0.196 0.000 0.804 263 E CB -0.167 29.610 29.700 0.128 0.000 0.741 263 E HN 0.240 nan 8.360 nan 0.000 0.458 264 L N 0.825 122.101 121.223 0.090 0.000 2.056 264 L HA -0.160 4.174 4.340 -0.010 0.000 0.207 264 L C 2.040 178.951 176.870 0.067 0.000 1.078 264 L CA 1.117 56.002 54.840 0.076 0.000 0.749 264 L CB -0.263 41.824 42.059 0.046 0.000 0.901 264 L HN -0.018 nan 8.230 nan 0.000 0.433 265 K N 0.120 120.547 120.400 0.045 0.000 2.574 265 K HA -0.056 4.258 4.320 -0.010 0.000 0.193 265 K C 0.170 176.775 176.600 0.008 0.000 1.035 265 K CA 0.426 56.727 56.287 0.024 0.000 0.982 265 K CB -0.103 32.406 32.500 0.016 0.000 0.795 265 K HN 0.448 nan 8.250 nan 0.000 0.491 266 Q N 0.228 120.033 119.800 0.008 0.000 2.274 266 Q HA 0.167 4.502 4.340 -0.010 0.000 0.260 266 Q C 0.537 176.491 176.000 -0.077 0.000 0.974 266 Q CA -0.712 55.055 55.803 -0.059 0.000 0.876 266 Q CB 1.589 30.250 28.738 -0.128 0.000 1.297 266 Q HN -0.162 nan 8.270 nan 0.000 0.446 267 K N 1.856 122.199 120.400 -0.095 0.000 2.001 267 K HA -0.258 4.056 4.320 -0.010 0.000 0.214 267 K C 1.587 178.125 176.600 -0.102 0.000 1.050 267 K CA 2.168 58.409 56.287 -0.075 0.000 0.934 267 K CB -0.259 32.196 32.500 -0.076 0.000 0.718 267 K HN 0.825 nan 8.250 nan 0.000 0.443 268 E N -0.264 119.793 120.200 -0.238 0.000 2.393 268 E HA -0.205 4.139 4.350 -0.010 0.000 0.201 268 E C 0.555 177.009 176.600 -0.243 0.000 1.025 268 E CA 1.241 57.456 56.400 -0.309 0.000 0.856 268 E CB -0.328 29.048 29.700 -0.540 0.000 0.771 268 E HN 0.526 nan 8.360 nan 0.000 0.526 269 Y N 0.849 121.055 120.300 -0.155 0.000 2.736 269 Y HA 0.304 4.849 4.550 -0.010 0.000 0.293 269 Y C -0.067 175.847 175.900 0.022 0.000 1.062 269 Y CA -1.055 56.843 58.100 -0.336 0.000 1.247 269 Y CB 0.619 38.787 38.460 -0.487 0.000 1.200 269 Y HN -0.193 nan 8.280 nan 0.000 0.552 270 K N 0.346 120.902 120.400 0.260 0.000 2.234 270 K HA 0.403 4.718 4.320 -0.010 0.000 0.282 270 K C 0.808 177.572 176.600 0.273 0.000 1.039 270 K CA 0.532 56.948 56.287 0.215 0.000 0.928 270 K CB 1.311 33.880 32.500 0.114 0.000 1.039 270 K HN 0.523 nan 8.250 nan 0.000 0.470 271 G N 2.192 111.115 108.800 0.205 0.000 2.238 271 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.217 271 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.217 271 G C -0.508 174.440 174.900 0.080 0.000 0.996 271 G CA -0.514 44.652 45.100 0.110 0.000 0.632 271 G HN 0.501 nan 8.290 nan 0.000 0.503 272 Y N 1.856 122.173 120.300 0.029 0.000 2.425 272 Y HA 0.572 5.116 4.550 -0.010 0.000 0.331 272 Y C 1.202 177.095 175.900 -0.013 0.000 1.157 272 Y CA -0.011 58.088 58.100 -0.002 0.000 1.372 272 Y CB 0.696 39.143 38.460 -0.022 0.000 1.253 272 Y HN 0.079 nan 8.280 nan 0.000 0.536 273 K N 1.348 121.795 120.400 0.079 0.000 2.233 273 K HA 0.059 4.373 4.320 -0.010 0.000 0.239 273 K C 0.644 177.279 176.600 0.059 0.000 1.064 273 K CA -0.026 56.287 56.287 0.044 0.000 0.884 273 K CB 0.235 32.734 32.500 -0.001 0.000 1.166 273 K HN 0.560 nan 8.250 nan 0.000 0.512 274 D N 0.338 120.759 120.400 0.035 0.000 2.348 274 D HA -0.084 4.550 4.640 -0.010 0.000 0.211 274 D C 0.191 176.508 176.300 0.028 0.000 0.998 274 D CA 0.718 54.737 54.000 0.032 0.000 0.873 274 D CB 0.201 41.016 40.800 0.025 0.000 0.925 274 D HN 0.553 nan 8.370 nan 0.000 0.524 275 D N 0.322 120.736 120.400 0.023 0.000 2.395 275 D HA 0.113 4.747 4.640 -0.010 0.000 0.213 275 D C 0.517 176.829 176.300 0.021 0.000 1.110 275 D CA -0.314 53.700 54.000 0.024 0.000 0.835 275 D CB -0.085 40.725 40.800 0.018 0.000 0.965 275 D HN -0.102 nan 8.370 nan 0.000 0.505 276 A N 0.710 123.544 122.820 0.024 0.000 2.488 276 A HA 0.403 4.718 4.320 -0.010 0.000 0.249 276 A C 0.180 177.797 177.584 0.055 0.000 1.083 276 A CA -0.371 51.684 52.037 0.030 0.000 0.768 276 A CB 0.613 19.672 19.000 0.098 0.000 1.017 276 A HN 0.102 nan 8.150 nan 0.000 0.496 277 V N 4.867 124.829 119.914 0.080 0.000 2.406 277 V HA 0.414 4.528 4.120 -0.010 0.000 0.272 277 V C 0.347 176.510 176.094 0.115 0.000 1.043 277 V CA 0.030 62.396 62.300 0.109 0.000 0.915 277 V CB 0.321 32.242 31.823 0.163 0.000 0.988 277 V HN 0.759 nan 8.190 nan 0.000 0.466 278 I N 1.658 122.257 120.570 0.049 0.000 3.002 278 I HA 0.912 5.076 4.170 -0.010 0.000 0.310 278 I C 0.537 176.667 176.117 0.022 0.000 1.087 278 I CA -0.995 60.314 61.300 0.015 0.000 1.017 278 I CB 2.110 39.979 38.000 -0.219 0.000 1.226 278 I HN 0.596 nan 8.210 nan 0.000 0.443 279 G N 2.622 111.444 108.800 0.036 0.000 2.365 279 G HA2 0.192 4.146 3.960 -0.010 0.000 0.249 279 G HA3 0.192 4.146 3.960 -0.010 0.000 0.249 279 G C 0.316 175.174 174.900 -0.069 0.000 1.288 279 G CA -0.462 44.640 45.100 0.003 0.000 0.887 279 G HN 0.710 nan 8.290 nan 0.000 0.524 280 K N 0.960 121.233 120.400 -0.211 0.000 2.361 280 K HA 0.188 4.503 4.320 -0.010 0.000 0.194 280 K C 0.782 177.162 176.600 -0.366 0.000 1.032 280 K CA 0.498 56.625 56.287 -0.266 0.000 1.048 280 K CB 0.662 32.985 32.500 -0.295 0.000 0.842 280 K HN 0.568 nan 8.250 nan 0.000 0.526 281 K N -1.550 118.593 120.400 -0.428 0.000 2.658 281 K HA 0.345 4.659 4.320 -0.010 0.000 0.293 281 K C -0.516 175.965 176.600 -0.199 0.000 1.026 281 K CA 0.077 56.173 56.287 -0.318 0.000 0.871 281 K CB 1.490 33.732 32.500 -0.430 0.000 1.524 281 K HN 0.111 nan 8.250 nan 0.000 0.400 282 G N 0.845 109.591 108.800 -0.089 0.000 2.601 282 G HA2 -0.310 3.645 3.960 -0.010 0.000 0.261 282 G HA3 -0.310 3.645 3.960 -0.010 0.000 0.261 282 G C 0.561 175.508 174.900 0.078 0.000 1.289 282 G CA 0.183 45.298 45.100 0.025 0.000 0.920 282 G HN 0.473 nan 8.290 nan 0.000 0.571 283 L N 0.426 121.742 121.223 0.155 0.000 2.201 283 L HA -0.027 4.307 4.340 -0.010 0.000 0.212 283 L C 2.904 179.890 176.870 0.193 0.000 1.105 283 L CA 1.623 56.604 54.840 0.235 0.000 0.775 283 L CB -0.511 41.702 42.059 0.256 0.000 0.913 283 L HN 0.589 nan 8.230 nan 0.000 0.440 284 E N 0.591 120.867 120.200 0.126 0.000 2.130 284 E HA -0.280 4.065 4.350 -0.010 0.000 0.196 284 E C 2.052 178.710 176.600 0.097 0.000 0.998 284 E CA 1.423 57.897 56.400 0.124 0.000 0.806 284 E CB -0.019 29.744 29.700 0.106 0.000 0.738 284 E HN 0.481 nan 8.360 nan 0.000 0.459 285 K N 0.445 120.866 120.400 0.035 0.000 2.099 285 K HA -0.046 4.268 4.320 -0.010 0.000 0.203 285 K C 2.254 178.843 176.600 -0.019 0.000 1.047 285 K CA 0.154 56.453 56.287 0.020 0.000 0.963 285 K CB -0.078 32.403 32.500 -0.033 0.000 0.759 285 K HN -0.023 nan 8.250 nan 0.000 0.451 286 L N 0.794 121.967 121.223 -0.084 0.000 2.189 286 L HA -0.149 4.185 4.340 -0.010 0.000 0.214 286 L C 0.496 177.031 176.870 -0.559 0.000 1.097 286 L CA 1.750 56.408 54.840 -0.304 0.000 0.764 286 L CB -0.096 41.788 42.059 -0.291 0.000 0.900 286 L HN 0.264 nan 8.230 nan 0.000 0.436 287 Y N -2.112 118.228 120.300 0.067 0.000 2.696 287 Y HA 0.142 4.686 4.550 -0.010 0.000 0.255 287 Y C 1.325 177.285 175.900 0.100 0.000 1.103 287 Y CA -0.367 57.779 58.100 0.077 0.000 1.126 287 Y CB 0.096 38.597 38.460 0.069 0.000 1.197 287 Y HN 0.107 nan 8.280 nan 0.000 0.574 288 D N 1.004 121.517 120.400 0.188 0.000 2.106 288 D HA -0.215 4.419 4.640 -0.010 0.000 0.191 288 D C 1.795 178.233 176.300 0.230 0.000 0.997 288 D CA 2.040 56.169 54.000 0.215 0.000 0.834 288 D CB 0.421 41.366 40.800 0.241 0.000 0.956 288 D HN 0.262 nan 8.370 nan 0.000 0.448 289 K N 0.086 120.631 120.400 0.242 0.000 2.034 289 K HA -0.210 4.104 4.320 -0.010 0.000 0.214 289 K C 2.224 178.906 176.600 0.138 0.000 1.051 289 K CA 1.501 57.901 56.287 0.188 0.000 0.931 289 K CB -0.145 32.463 32.500 0.180 0.000 0.715 289 K HN 0.166 nan 8.250 nan 0.000 0.446 290 K N 0.710 121.211 120.400 0.169 0.000 2.147 290 K HA -0.102 4.212 4.320 -0.010 0.000 0.205 290 K C 2.049 178.712 176.600 0.105 0.000 1.049 290 K CA 1.085 57.450 56.287 0.130 0.000 0.936 290 K CB -0.104 32.485 32.500 0.148 0.000 0.722 290 K HN 0.138 nan 8.250 nan 0.000 0.446 291 L N 0.696 121.998 121.223 0.131 0.000 2.341 291 L HA -0.030 4.304 4.340 -0.010 0.000 0.214 291 L C 0.912 177.858 176.870 0.127 0.000 1.115 291 L CA 0.066 54.973 54.840 0.111 0.000 0.820 291 L CB -0.091 42.044 42.059 0.127 0.000 0.944 291 L HN 0.143 nan 8.230 nan 0.000 0.452 292 Q N 0.988 120.869 119.800 0.135 0.000 2.369 292 Q HA 0.019 4.354 4.340 -0.010 0.000 0.295 292 Q C -0.453 175.646 176.000 0.164 0.000 1.075 292 Q CA 0.761 56.649 55.803 0.142 0.000 0.941 292 Q CB 0.581 29.313 28.738 -0.011 0.000 1.260 292 Q HN 0.485 nan 8.270 nan 0.000 0.417 293 H N -2.129 116.926 119.070 -0.026 0.000 2.946 293 H HA 0.734 5.285 4.556 -0.009 0.000 0.365 293 H C -1.170 174.139 175.328 -0.032 0.000 1.197 293 H CA -1.072 54.962 56.048 -0.024 0.000 1.131 293 H CB 1.894 31.652 29.762 -0.007 0.000 1.849 293 H HN 0.511 nan 8.280 nan 0.000 0.555 294 E N 1.459 121.594 120.200 -0.107 0.000 2.274 294 E HA 0.171 4.515 4.350 -0.010 0.000 0.269 294 E C -1.223 175.346 176.600 -0.051 0.000 0.891 294 E CA -0.908 55.401 56.400 -0.152 0.000 0.784 294 E CB 1.500 31.136 29.700 -0.106 0.000 1.225 294 E HN 0.604 nan 8.360 nan 0.000 0.412 295 D N 2.259 122.636 120.400 -0.038 0.000 2.400 295 D HA 0.234 4.868 4.640 -0.010 0.000 0.238 295 D C 0.230 176.548 176.300 0.031 0.000 1.157 295 D CA 0.573 54.590 54.000 0.029 0.000 0.889 295 D CB 1.230 42.061 40.800 0.052 0.000 1.199 295 D HN 0.517 nan 8.370 nan 0.000 0.436 296 G N -0.488 108.327 108.800 0.025 0.000 2.820 296 G HA2 0.680 4.634 3.960 -0.010 0.000 0.291 296 G HA3 0.680 4.634 3.960 -0.010 0.000 0.291 296 G C -1.380 173.558 174.900 0.064 0.000 1.323 296 G CA -0.670 44.398 45.100 -0.054 0.000 1.055 296 G HN 0.551 nan 8.290 nan 0.000 0.520 297 Y N -2.606 117.725 120.300 0.051 0.000 2.689 297 Y HA 0.843 5.387 4.550 -0.010 0.000 0.333 297 Y C -0.756 175.171 175.900 0.045 0.000 1.208 297 Y CA -1.587 56.551 58.100 0.064 0.000 1.055 297 Y CB 1.719 40.260 38.460 0.135 0.000 1.304 297 Y HN 0.701 nan 8.280 nan 0.000 0.455 298 R N 1.228 121.920 120.500 0.321 0.000 2.548 298 R HA 0.719 5.054 4.340 -0.010 0.000 0.280 298 R C -2.555 173.810 176.300 0.108 0.000 1.061 298 R CA -0.763 55.445 56.100 0.181 0.000 0.915 298 R CB 2.427 32.774 30.300 0.078 0.000 1.210 298 R HN 0.724 nan 8.270 nan 0.000 0.442 299 V N 4.109 124.064 119.914 0.069 0.000 2.357 299 V HA 0.489 4.604 4.120 -0.010 0.000 0.284 299 V C -0.040 176.053 176.094 -0.002 0.000 1.018 299 V CA -0.385 61.890 62.300 -0.042 0.000 0.841 299 V CB 1.344 33.103 31.823 -0.107 0.000 0.991 299 V HN 0.975 nan 8.190 nan 0.000 0.437 300 T N 2.489 117.043 114.554 0.002 0.000 2.887 300 T HA 0.765 5.110 4.350 -0.010 0.000 0.292 300 T C -0.657 174.027 174.700 -0.027 0.000 1.087 300 T CA -0.782 61.316 62.100 -0.004 0.000 1.009 300 T CB 2.036 70.892 68.868 -0.019 0.000 1.203 300 T HN 0.258 nan 8.240 nan 0.000 0.518 301 I N 1.731 122.284 120.570 -0.030 0.000 2.330 301 I HA 0.528 4.692 4.170 -0.010 0.000 0.289 301 I C -0.843 175.189 176.117 -0.141 0.000 1.001 301 I CA -1.018 60.253 61.300 -0.048 0.000 1.193 301 I CB 1.692 39.722 38.000 0.050 0.000 1.345 301 I HN 0.414 nan 8.210 nan 0.000 0.461 302 V N 4.878 124.641 119.914 -0.252 0.000 2.680 302 V HA 0.321 4.435 4.120 -0.010 0.000 0.309 302 V C -0.287 175.670 176.094 -0.228 0.000 1.052 302 V CA -0.979 61.120 62.300 -0.335 0.000 0.908 302 V CB 2.174 33.551 31.823 -0.743 0.000 1.001 302 V HN 0.569 nan 8.190 nan 0.000 0.431 303 D N 2.543 122.839 120.400 -0.173 0.000 2.390 303 D HA 0.139 4.773 4.640 -0.010 0.000 0.249 303 D C -0.424 175.818 176.300 -0.098 0.000 1.144 303 D CA -0.156 53.772 54.000 -0.119 0.000 0.880 303 D CB 1.044 41.785 40.800 -0.099 0.000 1.182 303 D HN 0.505 nan 8.370 nan 0.000 0.451 304 D N 2.270 122.628 120.400 -0.069 0.000 2.449 304 D HA -0.031 4.603 4.640 -0.010 0.000 0.236 304 D C 1.341 177.626 176.300 -0.024 0.000 1.149 304 D CA 0.251 54.232 54.000 -0.032 0.000 0.878 304 D CB 0.596 41.381 40.800 -0.026 0.000 1.198 304 D HN 0.392 nan 8.370 nan 0.000 0.446 305 N N 0.500 119.198 118.700 -0.003 0.000 3.371 305 N HA -0.325 4.409 4.740 -0.010 0.000 0.225 305 N C 1.500 177.005 175.510 -0.008 0.000 0.158 305 N CA 2.251 55.300 53.050 -0.003 0.000 3.732 305 N CB -1.572 36.909 38.487 -0.010 0.000 1.091 305 N HN 0.510 nan 8.380 nan 0.000 0.250 306 S N 1.785 117.471 115.700 -0.023 0.000 2.420 306 S HA -0.168 4.296 4.470 -0.010 0.000 0.237 306 S C 0.782 175.363 174.600 -0.033 0.000 1.023 306 S CA 1.772 59.955 58.200 -0.030 0.000 0.991 306 S CB -0.396 62.780 63.200 -0.041 0.000 0.792 306 S HN 0.497 nan 8.310 nan 0.000 0.488 307 N N 1.357 120.033 118.700 -0.040 0.000 2.735 307 N HA -0.116 4.619 4.740 -0.010 0.000 0.248 307 N C -1.102 174.362 175.510 -0.077 0.000 1.083 307 N CA 1.236 54.257 53.050 -0.048 0.000 0.703 307 N CB -1.808 36.686 38.487 0.010 0.000 1.005 307 N HN 0.567 nan 8.380 nan 0.000 0.550 308 T N 1.226 115.722 114.554 -0.098 0.000 2.771 308 T HA 0.430 4.774 4.350 -0.010 0.000 0.291 308 T C 1.092 175.712 174.700 -0.134 0.000 0.954 308 T CA -0.331 61.710 62.100 -0.098 0.000 1.045 308 T CB 1.402 70.215 68.868 -0.091 0.000 0.917 308 T HN 0.087 nan 8.240 nan 0.000 0.484 309 I N 3.033 123.531 120.570 -0.120 0.000 2.379 309 I HA 0.217 4.381 4.170 -0.010 0.000 0.290 309 I C 1.274 177.293 176.117 -0.162 0.000 1.063 309 I CA -0.342 60.879 61.300 -0.133 0.000 1.351 309 I CB 0.982 38.926 38.000 -0.092 0.000 1.410 309 I HN 0.788 nan 8.210 nan 0.000 0.505 310 A N 6.336 129.031 122.820 -0.207 0.000 1.997 310 A HA 0.139 4.453 4.320 -0.010 0.000 0.212 310 A C 0.679 177.893 177.584 -0.617 0.000 1.178 310 A CA 0.904 52.719 52.037 -0.371 0.000 0.698 310 A CB 0.192 18.995 19.000 -0.328 0.000 0.842 310 A HN 0.701 nan 8.150 nan 0.000 0.458 311 H N -1.264 117.765 119.070 -0.069 0.000 2.974 311 H HA 0.321 4.872 4.556 -0.009 0.000 0.366 311 H C -1.398 173.900 175.328 -0.051 0.000 1.155 311 H CA -0.437 55.577 56.048 -0.056 0.000 1.186 311 H CB 1.326 31.053 29.762 -0.058 0.000 1.799 311 H HN 0.008 nan 8.280 nan 0.000 0.541 312 T N 4.173 118.782 114.554 0.091 0.000 2.853 312 T HA 0.242 4.587 4.350 -0.010 0.000 0.317 312 T C 1.834 176.561 174.700 0.046 0.000 1.059 312 T CA -0.449 61.678 62.100 0.044 0.000 0.954 312 T CB 0.507 69.390 68.868 0.024 0.000 0.994 312 T HN 0.339 nan 8.240 nan 0.000 0.479 313 L N 2.849 124.092 121.223 0.033 0.000 2.007 313 L HA 0.288 4.622 4.340 -0.010 0.000 0.205 313 L C 0.623 177.513 176.870 0.033 0.000 1.073 313 L CA 1.188 56.036 54.840 0.014 0.000 0.744 313 L CB -0.055 41.999 42.059 -0.007 0.000 0.898 313 L HN 0.508 nan 8.230 nan 0.000 0.435 314 I N -1.154 119.452 120.570 0.059 0.000 2.828 314 I HA 0.335 4.499 4.170 -0.010 0.000 0.302 314 I C -0.768 175.412 176.117 0.106 0.000 1.101 314 I CA -0.528 60.835 61.300 0.104 0.000 1.031 314 I CB 2.658 40.773 38.000 0.192 0.000 1.231 314 I HN -0.019 nan 8.210 nan 0.000 0.427 315 E N 4.423 124.655 120.200 0.053 0.000 2.311 315 E HA 0.290 4.635 4.350 -0.010 0.000 0.281 315 E C -1.584 174.910 176.600 -0.176 0.000 0.905 315 E CA -0.793 55.583 56.400 -0.040 0.000 0.778 315 E CB 2.076 31.761 29.700 -0.025 0.000 1.240 315 E HN 0.513 nan 8.360 nan 0.000 0.410 316 K N 4.476 124.621 120.400 -0.426 0.000 2.425 316 K HA 0.336 4.651 4.320 -0.010 0.000 0.259 316 K C -0.781 175.631 176.600 -0.314 0.000 0.978 316 K CA -0.672 55.327 56.287 -0.480 0.000 0.883 316 K CB 0.870 32.785 32.500 -0.974 0.000 1.110 316 K HN 0.333 nan 8.250 nan 0.000 0.436 317 K N 3.527 123.822 120.400 -0.174 0.000 2.527 317 K HA -0.082 4.232 4.320 -0.010 0.000 0.278 317 K C -0.005 176.536 176.600 -0.099 0.000 0.981 317 K CA 0.484 56.706 56.287 -0.108 0.000 1.009 317 K CB 0.387 32.845 32.500 -0.070 0.000 0.895 317 K HN 0.586 nan 8.250 nan 0.000 0.493 318 K N 2.132 122.496 120.400 -0.060 0.000 2.202 318 K HA 0.129 4.443 4.320 -0.010 0.000 0.264 318 K C -0.620 175.970 176.600 -0.017 0.000 1.010 318 K CA -0.212 56.057 56.287 -0.029 0.000 0.940 318 K CB 0.755 33.255 32.500 -0.000 0.000 0.983 318 K HN 0.287 nan 8.250 nan 0.000 0.475 319 K N 2.527 122.928 120.400 0.001 0.000 2.521 319 K HA 0.176 4.490 4.320 -0.010 0.000 0.248 319 K C -1.262 175.372 176.600 0.057 0.000 0.978 319 K CA -0.772 55.522 56.287 0.011 0.000 0.947 319 K CB 1.266 33.761 32.500 -0.008 0.000 1.165 319 K HN 0.588 nan 8.250 nan 0.000 0.445 320 D N 1.335 121.763 120.400 0.046 0.000 2.372 320 D HA 0.095 4.729 4.640 -0.010 0.000 0.243 320 D C 0.603 176.938 176.300 0.059 0.000 1.121 320 D CA 0.264 54.297 54.000 0.055 0.000 0.898 320 D CB 1.203 42.011 40.800 0.014 0.000 1.202 320 D HN 0.575 nan 8.370 nan 0.000 0.428 321 G N 1.352 110.187 108.800 0.058 0.000 2.503 321 G HA2 0.204 4.158 3.960 -0.010 0.000 0.257 321 G HA3 0.204 4.158 3.960 -0.010 0.000 0.257 321 G C 0.002 174.913 174.900 0.019 0.000 1.214 321 G CA -0.492 44.640 45.100 0.053 0.000 0.839 321 G HN 0.172 nan 8.290 nan 0.000 0.559 322 K N 1.582 121.997 120.400 0.025 0.000 2.172 322 K HA 0.204 4.518 4.320 -0.010 0.000 0.276 322 K C -0.245 176.359 176.600 0.007 0.000 1.013 322 K CA -0.560 55.734 56.287 0.012 0.000 0.913 322 K CB 1.436 33.945 32.500 0.015 0.000 1.055 322 K HN 0.451 nan 8.250 nan 0.000 0.461 323 D N 1.859 122.256 120.400 -0.005 0.000 2.378 323 D HA 0.145 4.779 4.640 -0.010 0.000 0.238 323 D C 0.272 176.563 176.300 -0.013 0.000 1.180 323 D CA 0.261 54.255 54.000 -0.010 0.000 0.895 323 D CB 0.853 41.644 40.800 -0.016 0.000 1.192 323 D HN 0.304 nan 8.370 nan 0.000 0.438 324 I N 1.232 121.791 120.570 -0.018 0.000 2.447 324 I HA 0.115 4.279 4.170 -0.010 0.000 0.287 324 I C -0.081 176.009 176.117 -0.044 0.000 1.023 324 I CA -0.592 60.682 61.300 -0.043 0.000 1.083 324 I CB 1.866 39.833 38.000 -0.056 0.000 1.245 324 I HN 0.089 nan 8.210 nan 0.000 0.434 325 Q N 7.020 126.790 119.800 -0.051 0.000 2.340 325 Q HA 0.545 4.880 4.340 -0.010 0.000 0.259 325 Q C -1.258 174.709 176.000 -0.054 0.000 0.964 325 Q CA -0.581 55.196 55.803 -0.044 0.000 0.900 325 Q CB 1.268 29.986 28.738 -0.035 0.000 1.228 325 Q HN 0.600 nan 8.270 nan 0.000 0.449 326 L N 1.858 123.050 121.223 -0.052 0.000 2.454 326 L HA 0.353 4.687 4.340 -0.010 0.000 0.256 326 L C 1.584 178.417 176.870 -0.063 0.000 1.136 326 L CA -0.428 54.376 54.840 -0.061 0.000 0.804 326 L CB 0.864 42.887 42.059 -0.060 0.000 1.181 326 L HN 0.766 nan 8.230 nan 0.000 0.469 327 T N -3.035 111.470 114.554 -0.083 0.000 3.081 327 T HA 0.158 4.502 4.350 -0.010 0.000 0.255 327 T C 0.893 175.540 174.700 -0.089 0.000 1.113 327 T CA -0.206 61.834 62.100 -0.101 0.000 1.082 327 T CB -0.060 68.705 68.868 -0.172 0.000 0.939 327 T HN 0.143 nan 8.240 nan 0.000 0.506 328 I N 3.287 123.807 120.570 -0.084 0.000 2.815 328 I HA 0.134 4.298 4.170 -0.010 0.000 0.291 328 I C 0.243 176.334 176.117 -0.043 0.000 1.209 328 I CA -0.002 61.253 61.300 -0.075 0.000 1.431 328 I CB 0.010 37.959 38.000 -0.085 0.000 1.351 328 I HN 0.280 nan 8.210 nan 0.000 0.585 329 D N 5.044 125.432 120.400 -0.021 0.000 2.460 329 D HA 0.422 5.057 4.640 -0.010 0.000 0.232 329 D C 0.836 177.141 176.300 0.008 0.000 1.079 329 D CA -0.468 53.543 54.000 0.017 0.000 0.864 329 D CB 1.525 42.382 40.800 0.094 0.000 1.048 329 D HN 0.582 nan 8.370 nan 0.000 0.523 330 A N 4.955 127.775 122.820 0.001 0.000 2.009 330 A HA -0.264 4.051 4.320 -0.010 0.000 0.222 330 A C 2.000 179.587 177.584 0.005 0.000 1.175 330 A CA 1.492 53.527 52.037 -0.003 0.000 0.651 330 A CB -0.308 18.692 19.000 0.001 0.000 0.815 330 A HN 0.643 nan 8.150 nan 0.000 0.459 331 K N -0.726 119.690 120.400 0.027 0.000 2.009 331 K HA -0.109 4.205 4.320 -0.010 0.000 0.210 331 K C 1.943 178.528 176.600 -0.026 0.000 1.049 331 K CA 1.669 57.972 56.287 0.027 0.000 0.929 331 K CB -0.437 32.119 32.500 0.092 0.000 0.714 331 K HN 0.382 nan 8.250 nan 0.000 0.440 332 V N 1.151 121.033 119.914 -0.053 0.000 2.323 332 V HA -0.237 3.877 4.120 -0.010 0.000 0.244 332 V C 2.445 178.493 176.094 -0.077 0.000 1.041 332 V CA 1.804 64.030 62.300 -0.124 0.000 1.025 332 V CB -0.546 31.191 31.823 -0.144 0.000 0.656 332 V HN 0.312 nan 8.190 nan 0.000 0.451 333 Q N 0.679 120.449 119.800 -0.051 0.000 2.112 333 Q HA -0.258 4.076 4.340 -0.010 0.000 0.206 333 Q C 2.246 178.252 176.000 0.010 0.000 0.987 333 Q CA 2.253 58.034 55.803 -0.037 0.000 0.858 333 Q CB -0.329 28.378 28.738 -0.051 0.000 0.905 333 Q HN 0.601 nan 8.270 nan 0.000 0.420 334 K N -0.925 119.482 120.400 0.011 0.000 2.001 334 K HA -0.125 4.189 4.320 -0.010 0.000 0.208 334 K C 2.314 178.952 176.600 0.064 0.000 1.048 334 K CA 1.357 57.676 56.287 0.053 0.000 0.932 334 K CB -0.446 32.074 32.500 0.032 0.000 0.715 334 K HN 0.219 nan 8.250 nan 0.000 0.437 335 S N 0.800 116.501 115.700 0.001 0.000 2.353 335 S HA -0.151 4.313 4.470 -0.010 0.000 0.222 335 S C 1.968 176.539 174.600 -0.048 0.000 1.035 335 S CA 1.476 59.657 58.200 -0.032 0.000 1.025 335 S CB -0.324 62.829 63.200 -0.078 0.000 0.902 335 S HN 0.328 nan 8.310 nan 0.000 0.440 336 I N 0.110 120.645 120.570 -0.059 0.000 2.208 336 I HA -0.194 3.970 4.170 -0.010 0.000 0.245 336 I C 2.290 178.389 176.117 -0.031 0.000 1.097 336 I CA 1.843 63.100 61.300 -0.070 0.000 1.363 336 I CB -0.500 37.458 38.000 -0.071 0.000 1.051 336 I HN 0.445 nan 8.210 nan 0.000 0.413 337 Y N 2.336 122.599 120.300 -0.062 0.000 2.114 337 Y HA -0.268 4.277 4.550 -0.009 0.000 0.284 337 Y C 2.381 178.262 175.900 -0.031 0.000 1.143 337 Y CA 1.753 59.829 58.100 -0.040 0.000 1.135 337 Y CB -0.469 37.973 38.460 -0.030 0.000 0.980 337 Y HN 0.163 nan 8.280 nan 0.000 0.499 338 N N 0.584 119.216 118.700 -0.113 0.000 2.348 338 N HA -0.181 4.553 4.740 -0.010 0.000 0.185 338 N C 0.821 176.215 175.510 -0.194 0.000 1.019 338 N CA 1.319 54.269 53.050 -0.168 0.000 0.880 338 N CB -0.412 38.067 38.487 -0.012 0.000 0.965 338 N HN 0.498 nan 8.380 nan 0.000 0.437 339 N N -0.378 118.219 118.700 -0.172 0.000 2.280 339 N HA 0.187 4.921 4.740 -0.010 0.000 0.192 339 N C 0.599 176.007 175.510 -0.170 0.000 1.109 339 N CA 0.164 53.122 53.050 -0.154 0.000 0.855 339 N CB 0.515 38.917 38.487 -0.142 0.000 0.974 339 N HN 0.299 nan 8.380 nan 0.000 0.482 340 M N -0.407 119.063 119.600 -0.217 0.000 2.241 340 M HA 0.076 4.550 4.480 -0.010 0.000 0.374 340 M C 1.393 177.562 176.300 -0.219 0.000 0.922 340 M CA 0.020 55.219 55.300 -0.168 0.000 1.031 340 M CB 0.795 33.319 32.600 -0.128 0.000 1.864 340 M HN -0.051 nan 8.290 nan 0.000 0.636 341 K N 0.324 120.473 120.400 -0.418 0.000 2.286 341 K HA -0.102 4.212 4.320 -0.010 0.000 0.203 341 K C 0.790 177.299 176.600 -0.152 0.000 1.045 341 K CA 1.610 57.613 56.287 -0.472 0.000 0.935 341 K CB -0.239 31.850 32.500 -0.686 0.000 0.737 341 K HN 0.325 nan 8.250 nan 0.000 0.460 342 N N 0.856 119.507 118.700 -0.082 0.000 2.325 342 N HA 0.025 4.759 4.740 -0.010 0.000 0.182 342 N C -0.503 175.024 175.510 0.028 0.000 1.088 342 N CA 0.266 53.311 53.050 -0.009 0.000 0.879 342 N CB 0.272 38.760 38.487 0.002 0.000 0.983 342 N HN 0.293 nan 8.380 nan 0.000 0.471 343 D N 0.383 120.805 120.400 0.038 0.000 2.229 343 D HA 0.040 4.674 4.640 -0.010 0.000 0.249 343 D C -0.435 175.927 176.300 0.103 0.000 1.027 343 D CA -0.382 53.670 54.000 0.086 0.000 0.923 343 D CB 1.430 42.314 40.800 0.141 0.000 1.174 343 D HN 0.035 nan 8.370 nan 0.000 0.443 344 Y N 0.793 121.086 120.300 -0.013 0.000 2.393 344 Y HA 0.433 4.978 4.550 -0.010 0.000 0.338 344 Y C 0.283 176.154 175.900 -0.048 0.000 1.029 344 Y CA 0.095 58.179 58.100 -0.026 0.000 1.239 344 Y CB 0.308 38.749 38.460 -0.032 0.000 1.170 344 Y HN 0.532 nan 8.280 nan 0.000 0.515 345 G N 2.888 111.622 108.800 -0.110 0.000 2.327 345 G HA2 0.427 4.381 3.960 -0.010 0.000 0.291 345 G HA3 0.427 4.381 3.960 -0.010 0.000 0.291 345 G C -1.685 173.134 174.900 -0.135 0.000 1.290 345 G CA -0.469 44.596 45.100 -0.058 0.000 0.857 345 G HN 1.143 nan 8.290 nan 0.000 0.520 346 S N -1.571 114.065 115.700 -0.107 0.000 2.569 346 S HA 0.884 5.348 4.470 -0.010 0.000 0.280 346 S C -0.250 174.328 174.600 -0.038 0.000 1.111 346 S CA 0.031 58.207 58.200 -0.040 0.000 0.887 346 S CB 2.078 65.288 63.200 0.017 0.000 1.095 346 S HN 2.234 nan 8.310 nan 0.000 0.476 347 G N 1.266 110.068 108.800 0.004 0.000 2.702 347 G HA2 0.620 4.574 3.960 -0.010 0.000 0.295 347 G HA3 0.620 4.574 3.960 -0.010 0.000 0.295 347 G C -0.678 174.202 174.900 -0.033 0.000 1.446 347 G CA -0.537 44.547 45.100 -0.026 0.000 0.983 347 G HN 1.147 nan 8.290 nan 0.000 0.520 348 T N -1.027 113.508 114.554 -0.031 0.000 2.900 348 T HA 0.858 5.202 4.350 -0.010 0.000 0.295 348 T C -0.394 174.275 174.700 -0.051 0.000 1.044 348 T CA -0.584 61.479 62.100 -0.063 0.000 0.995 348 T CB 2.271 71.123 68.868 -0.027 0.000 1.072 348 T HN 1.527 nan 8.240 nan 0.000 0.473 349 A N 2.391 125.169 122.820 -0.069 0.000 2.475 349 A HA 0.915 5.229 4.320 -0.010 0.000 0.301 349 A C -1.226 176.345 177.584 -0.022 0.000 1.059 349 A CA -0.941 51.075 52.037 -0.035 0.000 0.710 349 A CB 1.473 20.447 19.000 -0.044 0.000 1.288 349 A HN 1.134 nan 8.150 nan 0.000 0.408 350 I N -0.193 120.388 120.570 0.019 0.000 3.095 350 I HA 0.449 4.613 4.170 -0.010 0.000 0.310 350 I C -1.327 174.854 176.117 0.107 0.000 1.196 350 I CA -0.743 60.579 61.300 0.035 0.000 0.985 350 I CB 2.374 40.378 38.000 0.006 0.000 1.250 350 I HN 0.905 nan 8.210 nan 0.000 0.446 351 H N 6.522 125.593 119.070 0.003 0.000 2.685 351 H HA 0.439 4.989 4.556 -0.010 0.000 0.286 351 H C -2.240 173.094 175.328 0.010 0.000 1.102 351 H CA -2.140 53.920 56.048 0.021 0.000 1.254 351 H CB 1.241 31.012 29.762 0.016 0.000 1.397 351 H HN 0.200 nan 8.280 nan 0.000 0.473 352 P HA -0.256 nan 4.420 nan 0.000 0.217 352 P C 1.023 178.209 177.300 -0.190 0.000 1.158 352 P CA 1.444 64.423 63.100 -0.202 0.000 0.887 352 P CB 0.423 31.963 31.700 -0.267 0.000 0.792 353 Q N -1.390 118.199 119.800 -0.351 0.000 2.224 353 Q HA -0.075 4.259 4.340 -0.010 0.000 0.203 353 Q C 1.847 177.845 176.000 -0.003 0.000 0.970 353 Q CA 2.129 57.825 55.803 -0.178 0.000 0.865 353 Q CB -1.200 27.414 28.738 -0.207 0.000 0.922 353 Q HN 0.440 nan 8.270 nan 0.000 0.445 354 T N -6.878 107.729 114.554 0.088 0.000 2.986 354 T HA 0.434 4.778 4.350 -0.010 0.000 0.264 354 T C 1.364 176.215 174.700 0.252 0.000 0.964 354 T CA 0.294 62.514 62.100 0.200 0.000 0.895 354 T CB 0.773 69.811 68.868 0.284 0.000 1.163 354 T HN 0.300 nan 8.240 nan 0.000 0.517 355 G N 1.651 110.559 108.800 0.180 0.000 2.176 355 G HA2 -0.227 3.727 3.960 -0.010 0.000 0.253 355 G HA3 -0.227 3.727 3.960 -0.010 0.000 0.253 355 G C -0.248 174.670 174.900 0.030 0.000 0.979 355 G CA 0.041 45.251 45.100 0.182 0.000 0.641 355 G HN 0.684 nan 8.290 nan 0.000 0.530 356 E N 0.080 120.240 120.200 -0.066 0.000 2.376 356 E HA 0.411 4.755 4.350 -0.010 0.000 0.266 356 E C 0.517 177.024 176.600 -0.155 0.000 1.009 356 E CA -0.176 56.022 56.400 -0.337 0.000 0.902 356 E CB 0.763 30.351 29.700 -0.186 0.000 0.972 356 E HN 0.354 nan 8.360 nan 0.000 0.439 357 L N 4.752 125.858 121.223 -0.196 0.000 2.283 357 L HA 0.092 4.426 4.340 -0.010 0.000 0.287 357 L C 1.014 177.825 176.870 -0.099 0.000 1.073 357 L CA -0.138 54.635 54.840 -0.112 0.000 0.822 357 L CB 0.410 42.408 42.059 -0.103 0.000 1.186 357 L HN 0.561 nan 8.230 nan 0.000 0.436 358 L N 3.733 124.925 121.223 -0.053 0.000 2.418 358 L HA 0.266 4.600 4.340 -0.010 0.000 0.218 358 L C 0.734 177.563 176.870 -0.068 0.000 1.125 358 L CA 0.234 55.056 54.840 -0.030 0.000 0.835 358 L CB -0.095 41.993 42.059 0.048 0.000 0.953 358 L HN 0.739 nan 8.230 nan 0.000 0.454 359 A N 0.279 123.031 122.820 -0.113 0.000 2.573 359 A HA 0.655 4.969 4.320 -0.010 0.000 0.299 359 A C -1.476 175.957 177.584 -0.251 0.000 1.060 359 A CA -0.429 51.514 52.037 -0.155 0.000 0.736 359 A CB 0.844 19.776 19.000 -0.114 0.000 1.280 359 A HN 0.031 nan 8.150 nan 0.000 0.401 360 L N 2.617 123.612 121.223 -0.381 0.000 2.471 360 L HA 0.565 4.900 4.340 -0.010 0.000 0.263 360 L C -0.880 175.692 176.870 -0.497 0.000 0.985 360 L CA -0.630 53.750 54.840 -0.765 0.000 0.868 360 L CB 1.716 42.879 42.059 -1.495 0.000 1.203 360 L HN 0.484 nan 8.230 nan 0.000 0.429 361 V N 1.112 120.944 119.914 -0.136 0.000 2.628 361 V HA 0.627 4.741 4.120 -0.010 0.000 0.306 361 V C -0.200 176.041 176.094 0.244 0.000 1.045 361 V CA -0.487 61.878 62.300 0.107 0.000 0.905 361 V CB 2.139 34.012 31.823 0.083 0.000 0.997 361 V HN 0.664 nan 8.190 nan 0.000 0.436 362 S N 2.453 118.266 115.700 0.189 0.000 2.614 362 S HA 0.803 5.267 4.470 -0.010 0.000 0.288 362 S C -0.492 174.078 174.600 -0.051 0.000 1.137 362 S CA -0.305 57.849 58.200 -0.077 0.000 0.992 362 S CB 1.487 64.345 63.200 -0.569 0.000 1.026 362 S HN 1.069 nan 8.310 nan 0.000 0.486 363 T N 2.755 117.261 114.554 -0.078 0.000 2.906 363 T HA 0.750 5.095 4.350 -0.010 0.000 0.295 363 T C -3.213 171.434 174.700 -0.088 0.000 1.061 363 T CA -2.164 59.936 62.100 0.001 0.000 1.000 363 T CB 1.491 70.362 68.868 0.006 0.000 1.103 363 T HN 0.322 nan 8.240 nan 0.000 0.486 364 P HA 0.401 nan 4.420 nan 0.000 0.273 364 P C -0.286 177.144 177.300 0.216 0.000 1.250 364 P CA -0.404 62.758 63.100 0.103 0.000 0.793 364 P CB 0.655 32.415 31.700 0.099 0.000 1.011 365 S N -0.303 115.568 115.700 0.286 0.000 2.776 365 S HA 0.792 5.256 4.470 -0.010 0.000 0.306 365 S C -1.448 173.280 174.600 0.213 0.000 1.114 365 S CA -0.459 57.911 58.200 0.282 0.000 0.973 365 S CB 0.226 63.524 63.200 0.163 0.000 1.250 365 S HN 0.440 nan 8.310 nan 0.000 0.549 366 Y N -0.578 119.697 120.300 -0.042 0.000 2.609 366 Y HA 0.604 5.149 4.550 -0.010 0.000 0.336 366 Y C -1.112 174.718 175.900 -0.117 0.000 1.129 366 Y CA -1.349 56.722 58.100 -0.048 0.000 1.040 366 Y CB 0.419 38.855 38.460 -0.040 0.000 1.310 366 Y HN 0.470 nan 8.280 nan 0.000 0.460 367 D N 1.580 122.029 120.400 0.082 0.000 2.348 367 D HA 0.153 4.787 4.640 -0.010 0.000 0.253 367 D C 1.001 177.307 176.300 0.010 0.000 1.161 367 D CA -0.044 53.929 54.000 -0.045 0.000 0.876 367 D CB 2.021 42.860 40.800 0.065 0.000 1.160 367 D HN 0.718 nan 8.370 nan 0.000 0.459 368 V N 2.801 122.526 119.914 -0.314 0.000 3.129 368 V HA -0.072 4.042 4.120 -0.010 0.000 0.259 368 V C 1.713 177.634 176.094 -0.287 0.000 1.116 368 V CA 0.769 62.904 62.300 -0.275 0.000 1.127 368 V CB -1.385 30.178 31.823 -0.433 0.000 0.742 368 V HN 0.565 nan 8.190 nan 0.000 0.474 369 Y N 1.437 121.669 120.300 -0.112 0.000 2.128 369 Y HA -0.078 4.466 4.550 -0.010 0.000 0.284 369 Y C 0.403 176.082 175.900 -0.368 0.000 1.154 369 Y CA 1.960 59.868 58.100 -0.320 0.000 1.149 369 Y CB -1.886 36.499 38.460 -0.125 0.000 0.976 369 Y HN 0.369 nan 8.280 nan 0.000 0.505 370 P HA -0.179 nan 4.420 nan 0.000 0.219 370 P C 0.959 178.132 177.300 -0.212 0.000 1.146 370 P CA 1.560 64.631 63.100 -0.049 0.000 0.808 370 P CB -0.224 31.456 31.700 -0.034 0.000 0.779 371 F N -1.960 117.795 119.950 -0.325 0.000 2.407 371 F HA 0.012 4.533 4.527 -0.010 0.000 0.299 371 F C 2.264 177.741 175.800 -0.538 0.000 1.097 371 F CA 1.177 58.877 58.000 -0.499 0.000 1.422 371 F CB -0.639 37.827 39.000 -0.890 0.000 1.067 371 F HN -0.131 nan 8.300 nan 0.000 0.539 372 M N -2.282 117.100 119.600 -0.363 0.000 2.357 372 M HA -0.073 4.401 4.480 -0.010 0.000 0.266 372 M C 1.216 177.494 176.300 -0.038 0.000 1.095 372 M CA 1.427 56.579 55.300 -0.247 0.000 1.156 372 M CB -0.212 32.149 32.600 -0.398 0.000 1.365 372 M HN 0.122 nan 8.290 nan 0.000 0.447 373 Y N 0.184 120.507 120.300 0.037 0.000 2.449 373 Y HA 0.413 4.957 4.550 -0.010 0.000 0.254 373 Y C 1.029 176.902 175.900 -0.044 0.000 1.140 373 Y CA -0.386 57.724 58.100 0.017 0.000 1.272 373 Y CB 0.501 38.986 38.460 0.042 0.000 1.114 373 Y HN 0.301 nan 8.280 nan 0.000 0.525 374 G N 2.188 110.997 108.800 0.015 0.000 2.895 374 G HA2 -0.105 3.849 3.960 -0.010 0.000 0.686 374 G HA3 -0.105 3.849 3.960 -0.010 0.000 0.686 374 G C -0.836 174.002 174.900 -0.103 0.000 1.108 374 G CA -0.340 44.710 45.100 -0.084 0.000 0.761 374 G HN 0.204 nan 8.290 nan 0.000 0.611 375 M N 0.497 119.993 119.600 -0.174 0.000 2.667 375 M HA 0.878 5.352 4.480 -0.010 0.000 0.286 375 M C 0.521 176.744 176.300 -0.128 0.000 1.270 375 M CA -0.483 54.730 55.300 -0.146 0.000 0.826 375 M CB 1.905 34.386 32.600 -0.198 0.000 1.743 375 M HN 1.582 nan 8.290 nan 0.000 0.460 376 S N 0.067 115.716 115.700 -0.085 0.000 2.634 376 S HA 0.286 4.751 4.470 -0.010 0.000 0.261 376 S C 0.208 174.784 174.600 -0.040 0.000 1.271 376 S CA -0.078 58.084 58.200 -0.064 0.000 0.985 376 S CB 0.442 63.615 63.200 -0.045 0.000 0.968 376 S HN 0.904 nan 8.310 nan 0.000 0.568 377 N N 0.489 119.176 118.700 -0.020 0.000 2.270 377 N HA -0.072 4.662 4.740 -0.010 0.000 0.181 377 N C 1.711 177.247 175.510 0.044 0.000 1.016 377 N CA 1.054 54.119 53.050 0.024 0.000 0.870 377 N CB -0.090 38.405 38.487 0.014 0.000 0.979 377 N HN 0.689 nan 8.380 nan 0.000 0.431 378 E N 1.015 121.222 120.200 0.012 0.000 2.072 378 E HA -0.168 4.176 4.350 -0.010 0.000 0.191 378 E C 1.454 178.055 176.600 0.002 0.000 0.985 378 E CA 0.856 57.259 56.400 0.005 0.000 0.801 378 E CB -0.014 29.684 29.700 -0.004 0.000 0.750 378 E HN 0.443 nan 8.360 nan 0.000 0.452 379 E N 0.055 120.256 120.200 0.000 0.000 2.106 379 E HA -0.187 4.157 4.350 -0.010 0.000 0.192 379 E C 1.791 178.389 176.600 -0.004 0.000 0.984 379 E CA 0.795 57.190 56.400 -0.007 0.000 0.806 379 E CB -0.090 29.596 29.700 -0.024 0.000 0.750 379 E HN 0.250 nan 8.360 nan 0.000 0.458 380 Y N 1.705 121.929 120.300 -0.127 0.000 2.314 380 Y HA -0.080 4.464 4.550 -0.009 0.000 0.293 380 Y C 1.688 177.549 175.900 -0.064 0.000 1.129 380 Y CA 1.093 59.108 58.100 -0.141 0.000 1.201 380 Y CB 0.089 38.442 38.460 -0.178 0.000 0.999 380 Y HN -0.025 nan 8.280 nan 0.000 0.541 381 N N 0.392 119.035 118.700 -0.095 0.000 2.270 381 N HA -0.152 4.582 4.740 -0.010 0.000 0.181 381 N C 1.867 177.291 175.510 -0.143 0.000 1.016 381 N CA 0.948 53.911 53.050 -0.146 0.000 0.870 381 N CB -0.355 38.111 38.487 -0.036 0.000 0.979 381 N HN 0.256 nan 8.380 nan 0.000 0.431 382 K N 1.577 121.922 120.400 -0.091 0.000 2.152 382 K HA -0.055 4.259 4.320 -0.010 0.000 0.206 382 K C 1.771 178.324 176.600 -0.078 0.000 1.048 382 K CA 0.710 56.961 56.287 -0.060 0.000 0.933 382 K CB -0.163 32.322 32.500 -0.026 0.000 0.721 382 K HN 0.222 nan 8.250 nan 0.000 0.447 383 L N 0.538 121.681 121.223 -0.133 0.000 2.095 383 L HA -0.089 4.245 4.340 -0.010 0.000 0.204 383 L C 2.539 179.301 176.870 -0.180 0.000 1.080 383 L CA 1.577 56.338 54.840 -0.131 0.000 0.759 383 L CB -0.729 41.249 42.059 -0.135 0.000 0.914 383 L HN 0.252 nan 8.230 nan 0.000 0.439 384 T N -3.500 110.873 114.554 -0.301 0.000 3.035 384 T HA -0.111 4.234 4.350 -0.010 0.000 0.268 384 T C 1.406 176.027 174.700 -0.131 0.000 1.109 384 T CA 0.934 62.883 62.100 -0.252 0.000 1.119 384 T CB -0.115 68.544 68.868 -0.349 0.000 0.900 384 T HN 0.349 nan 8.240 nan 0.000 0.503 385 E N 0.809 120.945 120.200 -0.107 0.000 2.472 385 E HA 0.102 4.447 4.350 -0.010 0.000 0.196 385 E C 0.182 176.763 176.600 -0.031 0.000 1.033 385 E CA -0.303 56.063 56.400 -0.057 0.000 0.886 385 E CB 0.211 29.882 29.700 -0.049 0.000 0.944 385 E HN 0.456 nan 8.360 nan 0.000 0.492 386 D N 1.632 122.015 120.400 -0.029 0.000 2.434 386 D HA -0.046 4.588 4.640 -0.010 0.000 0.252 386 D C 0.638 176.952 176.300 0.023 0.000 1.185 386 D CA 0.336 54.337 54.000 0.002 0.000 0.886 386 D CB 0.888 41.695 40.800 0.012 0.000 1.148 386 D HN -0.019 nan 8.370 nan 0.000 0.483 387 K N 2.856 123.273 120.400 0.029 0.000 2.127 387 K HA -0.204 4.111 4.320 -0.010 0.000 0.208 387 K C 1.628 178.290 176.600 0.103 0.000 1.047 387 K CA 1.303 57.615 56.287 0.041 0.000 0.927 387 K CB 0.121 32.634 32.500 0.021 0.000 0.716 387 K HN 0.399 nan 8.250 nan 0.000 0.450 388 K N 0.895 121.369 120.400 0.123 0.000 2.439 388 K HA -0.044 4.270 4.320 -0.010 0.000 0.197 388 K C -0.357 176.348 176.600 0.174 0.000 1.041 388 K CA 0.366 56.787 56.287 0.224 0.000 0.970 388 K CB 0.074 32.663 32.500 0.149 0.000 0.773 388 K HN 0.172 nan 8.250 nan 0.000 0.479 389 E N -0.362 119.896 120.200 0.096 0.000 2.271 389 E HA -0.156 4.188 4.350 -0.010 0.000 0.223 389 E C -1.965 174.632 176.600 -0.004 0.000 1.223 389 E CA -0.018 56.401 56.400 0.031 0.000 0.704 389 E CB -0.784 28.948 29.700 0.054 0.000 1.194 389 E HN 0.320 nan 8.360 nan 0.000 0.375 390 P HA -0.197 nan 4.420 nan 0.000 0.217 390 P C 1.307 178.767 177.300 0.266 0.000 1.148 390 P CA 0.997 64.195 63.100 0.164 0.000 0.828 390 P CB 0.182 31.994 31.700 0.187 0.000 0.783 391 L N -1.609 119.632 121.223 0.029 0.000 2.362 391 L HA 0.001 4.335 4.340 -0.010 0.000 0.219 391 L C 1.497 178.415 176.870 0.080 0.000 1.134 391 L CA 0.647 55.443 54.840 -0.074 0.000 0.807 391 L CB -1.505 40.431 42.059 -0.204 0.000 0.927 391 L HN 0.028 nan 8.230 nan 0.000 0.447 392 L N 0.267 121.509 121.223 0.031 0.000 2.331 392 L HA 0.200 4.534 4.340 -0.010 0.000 0.278 392 L C 0.412 177.182 176.870 -0.167 0.000 1.106 392 L CA 0.135 54.940 54.840 -0.059 0.000 0.824 392 L CB 0.319 42.308 42.059 -0.117 0.000 1.142 392 L HN 0.050 nan 8.230 nan 0.000 0.443 393 N N 3.358 121.942 118.700 -0.193 0.000 2.555 393 N HA 0.055 4.789 4.740 -0.010 0.000 0.244 393 N C 0.545 175.773 175.510 -0.470 0.000 1.114 393 N CA 0.004 52.786 53.050 -0.447 0.000 0.963 393 N CB 0.628 38.898 38.487 -0.362 0.000 1.276 393 N HN 0.564 nan 8.380 nan 0.000 0.510 394 K N 1.537 121.659 120.400 -0.464 0.000 2.209 394 K HA -0.102 4.213 4.320 -0.010 0.000 0.204 394 K C 1.130 177.671 176.600 -0.098 0.000 1.048 394 K CA 1.263 57.386 56.287 -0.274 0.000 0.940 394 K CB -0.271 32.055 32.500 -0.291 0.000 0.729 394 K HN 0.672 nan 8.250 nan 0.000 0.451 395 F N -0.722 119.222 119.950 -0.009 0.000 2.811 395 F HA 0.151 4.672 4.527 -0.010 0.000 0.301 395 F C 1.811 177.786 175.800 0.292 0.000 1.151 395 F CA -0.132 57.937 58.000 0.115 0.000 1.412 395 F CB -0.168 38.892 39.000 0.101 0.000 1.113 395 F HN -0.042 nan 8.300 nan 0.000 0.579 396 Q N 1.812 121.675 119.800 0.105 0.000 2.349 396 Q HA 0.180 4.514 4.340 -0.010 0.000 0.209 396 Q C 1.147 177.385 176.000 0.395 0.000 0.920 396 Q CA 0.237 56.251 55.803 0.352 0.000 0.901 396 Q CB 0.235 29.053 28.738 0.133 0.000 1.021 396 Q HN 0.695 nan 8.270 nan 0.000 0.519 397 I N 0.404 121.035 120.570 0.101 0.000 2.886 397 I HA 0.315 4.480 4.170 -0.010 0.000 0.299 397 I C 0.207 176.391 176.117 0.111 0.000 1.044 397 I CA -0.761 60.506 61.300 -0.057 0.000 1.310 397 I CB 1.061 38.939 38.000 -0.203 0.000 1.441 397 I HN -0.067 nan 8.210 nan 0.000 0.578 398 T N 0.879 115.485 114.554 0.086 0.000 2.928 398 T HA 0.616 4.960 4.350 -0.010 0.000 0.284 398 T C -0.157 174.616 174.700 0.123 0.000 1.008 398 T CA -0.502 61.688 62.100 0.150 0.000 1.057 398 T CB 1.823 70.782 68.868 0.153 0.000 1.018 398 T HN 0.917 nan 8.240 nan 0.000 0.493 399 T N 0.022 114.685 114.554 0.181 0.000 2.731 399 T HA 0.512 4.856 4.350 -0.010 0.000 0.300 399 T C -0.822 174.008 174.700 0.218 0.000 1.283 399 T CA -0.618 61.596 62.100 0.190 0.000 1.005 399 T CB 1.588 70.591 68.868 0.224 0.000 1.420 399 T HN 0.905 nan 8.240 nan 0.000 0.503 400 S N 2.097 117.924 115.700 0.211 0.000 2.510 400 S HA 0.319 4.783 4.470 -0.010 0.000 0.279 400 S C -1.417 173.314 174.600 0.219 0.000 1.284 400 S CA -1.222 57.077 58.200 0.165 0.000 1.059 400 S CB 0.816 64.094 63.200 0.130 0.000 0.901 400 S HN 0.534 nan 8.310 nan 0.000 0.491 401 P HA 0.155 nan 4.420 nan 0.000 0.245 401 P C 0.996 177.987 177.300 -0.516 0.000 1.212 401 P CA 0.478 63.254 63.100 -0.539 0.000 0.774 401 P CB -0.732 30.720 31.700 -0.413 0.000 0.999 405 Q N 2.439 122.132 119.800 -0.178 0.000 2.170 405 Q HA 0.103 4.437 4.340 -0.010 0.000 0.203 405 Q C 1.895 177.822 176.000 -0.121 0.000 0.976 405 Q CA 1.975 57.711 55.803 -0.113 0.000 0.858 405 Q CB -0.481 28.215 28.738 -0.070 0.000 0.907 405 Q HN 0.707 nan 8.270 nan 0.000 0.433 406 K N -0.127 120.133 120.400 -0.234 0.000 2.089 406 K HA -0.170 4.144 4.320 -0.010 0.000 0.210 406 K C 1.816 178.188 176.600 -0.379 0.000 1.048 406 K CA 1.482 57.454 56.287 -0.526 0.000 0.926 406 K CB -0.272 31.595 32.500 -1.054 0.000 0.714 406 K HN 0.279 nan 8.250 nan 0.000 0.448 407 I N 1.203 121.609 120.570 -0.273 0.000 2.286 407 I HA -0.230 3.934 4.170 -0.010 0.000 0.248 407 I C 2.181 178.170 176.117 -0.214 0.000 1.115 407 I CA 1.166 62.297 61.300 -0.282 0.000 1.392 407 I CB -0.893 36.757 38.000 -0.584 0.000 1.065 407 I HN 0.168 nan 8.210 nan 0.000 0.418 408 L N 0.225 121.349 121.223 -0.166 0.000 2.005 408 L HA -0.177 4.157 4.340 -0.010 0.000 0.207 408 L C 2.568 179.383 176.870 -0.092 0.000 1.072 408 L CA 1.788 56.544 54.840 -0.140 0.000 0.744 408 L CB -1.858 40.127 42.059 -0.124 0.000 0.895 408 L HN 0.227 nan 8.230 nan 0.000 0.433 409 T N 0.583 115.136 114.554 -0.001 0.000 2.665 409 T HA -0.215 4.129 4.350 -0.010 0.000 0.268 409 T C 1.971 176.782 174.700 0.185 0.000 1.035 409 T CA 1.667 63.866 62.100 0.164 0.000 1.151 409 T CB -0.225 68.853 68.868 0.352 0.000 0.862 409 T HN 0.451 nan 8.240 nan 0.000 0.438 410 A N 1.188 124.125 122.820 0.196 0.000 1.933 410 A HA -0.061 4.253 4.320 -0.010 0.000 0.218 410 A C 2.342 179.975 177.584 0.083 0.000 1.175 410 A CA 1.589 53.757 52.037 0.219 0.000 0.628 410 A CB -0.668 18.480 19.000 0.246 0.000 0.814 410 A HN 0.495 nan 8.150 nan 0.000 0.444 411 M N -0.658 118.939 119.600 -0.005 0.000 2.117 411 M HA -0.116 4.358 4.480 -0.010 0.000 0.262 411 M C 2.080 178.359 176.300 -0.035 0.000 1.065 411 M CA 1.581 56.853 55.300 -0.047 0.000 1.114 411 M CB -0.607 31.929 32.600 -0.107 0.000 1.361 411 M HN 0.398 nan 8.290 nan 0.000 0.408 412 I N -0.066 120.477 120.570 -0.045 0.000 2.179 412 I HA -0.183 3.981 4.170 -0.010 0.000 0.242 412 I C 2.675 178.804 176.117 0.020 0.000 1.088 412 I CA 1.503 62.775 61.300 -0.047 0.000 1.357 412 I CB -1.083 36.848 38.000 -0.116 0.000 1.051 412 I HN 0.364 nan 8.210 nan 0.000 0.409 413 G N 1.076 109.919 108.800 0.072 0.000 2.418 413 G HA2 -0.175 3.779 3.960 -0.010 0.000 0.217 413 G HA3 -0.175 3.779 3.960 -0.010 0.000 0.217 413 G C 1.729 176.665 174.900 0.060 0.000 1.158 413 G CA 0.478 45.632 45.100 0.089 0.000 0.771 413 G HN 0.263 nan 8.290 nan 0.000 0.545 414 L N 0.381 121.635 121.223 0.052 0.000 2.141 414 L HA -0.045 4.289 4.340 -0.010 0.000 0.209 414 L C 2.635 179.513 176.870 0.013 0.000 1.094 414 L CA 1.095 55.955 54.840 0.033 0.000 0.763 414 L CB -0.315 41.760 42.059 0.027 0.000 0.908 414 L HN 0.244 nan 8.230 nan 0.000 0.437 415 N N 0.377 119.079 118.700 0.003 0.000 2.135 415 N HA -0.165 4.569 4.740 -0.010 0.000 0.186 415 N C 1.357 176.868 175.510 0.001 0.000 1.027 415 N CA 1.285 54.330 53.050 -0.009 0.000 0.849 415 N CB -0.047 38.424 38.487 -0.027 0.000 1.002 415 N HN 0.165 nan 8.380 nan 0.000 0.425 416 N N 1.044 119.750 118.700 0.011 0.000 2.421 416 N HA 0.025 4.759 4.740 -0.010 0.000 0.201 416 N C -0.317 175.206 175.510 0.021 0.000 1.198 416 N CA 0.169 53.230 53.050 0.018 0.000 0.838 416 N CB 0.201 38.706 38.487 0.031 0.000 1.011 416 N HN 0.323 nan 8.380 nan 0.000 0.463 417 K N -0.934 119.477 120.400 0.018 0.000 3.013 417 K HA -0.194 4.120 4.320 -0.010 0.000 0.275 417 K C 0.859 177.471 176.600 0.019 0.000 1.086 417 K CA 1.337 57.634 56.287 0.016 0.000 0.814 417 K CB -1.786 30.719 32.500 0.009 0.000 1.212 417 K HN 0.422 nan 8.250 nan 0.000 0.468 418 T N -1.603 112.970 114.554 0.031 0.000 3.148 418 T HA 0.233 4.578 4.350 -0.010 0.000 0.253 418 T C 0.603 175.322 174.700 0.032 0.000 1.134 418 T CA -0.026 62.092 62.100 0.031 0.000 1.051 418 T CB 0.286 69.183 68.868 0.048 0.000 0.959 418 T HN 0.282 nan 8.240 nan 0.000 0.525 419 L N 2.009 123.257 121.223 0.041 0.000 2.470 419 L HA 0.550 4.884 4.340 -0.010 0.000 0.268 419 L C -1.952 174.948 176.870 0.050 0.000 0.964 419 L CA -0.672 54.202 54.840 0.057 0.000 0.839 419 L CB 2.040 44.160 42.059 0.102 0.000 1.276 419 L HN 0.298 nan 8.230 nan 0.000 0.403 420 D N 1.612 122.038 120.400 0.043 0.000 2.752 420 D HA 0.200 4.834 4.640 -0.010 0.000 0.313 420 D C 0.200 176.522 176.300 0.035 0.000 1.225 420 D CA -0.347 53.672 54.000 0.031 0.000 0.976 420 D CB 0.575 41.382 40.800 0.011 0.000 1.443 420 D HN 0.519 nan 8.370 nan 0.000 0.515 421 D N -0.170 120.243 120.400 0.021 0.000 2.265 421 D HA -0.206 4.428 4.640 -0.010 0.000 0.208 421 D C 0.799 177.104 176.300 0.008 0.000 0.977 421 D CA 1.196 55.205 54.000 0.015 0.000 0.871 421 D CB -0.098 40.706 40.800 0.005 0.000 0.925 421 D HN 0.435 nan 8.370 nan 0.000 0.485 422 K N -0.474 119.925 120.400 -0.001 0.000 2.358 422 K HA 0.116 4.430 4.320 -0.010 0.000 0.197 422 K C 0.137 176.719 176.600 -0.031 0.000 1.025 422 K CA -0.102 56.175 56.287 -0.017 0.000 1.104 422 K CB 0.634 33.118 32.500 -0.026 0.000 0.855 422 K HN 0.021 nan 8.250 nan 0.000 0.531 423 T N 1.752 116.298 114.554 -0.014 0.000 2.940 423 T HA 0.123 4.467 4.350 -0.010 0.000 0.309 423 T C 0.106 174.792 174.700 -0.023 0.000 1.056 423 T CA 0.038 62.100 62.100 -0.063 0.000 1.137 423 T CB 0.873 69.736 68.868 -0.009 0.000 0.976 423 T HN 0.276 nan 8.240 nan 0.000 0.547 424 S N 1.449 117.017 115.700 -0.220 0.000 2.558 424 S HA 0.565 5.029 4.470 -0.010 0.000 0.277 424 S C -1.936 172.412 174.600 -0.419 0.000 1.143 424 S CA -1.100 57.045 58.200 -0.092 0.000 0.865 424 S CB 0.724 63.907 63.200 -0.027 0.000 1.102 424 S HN 0.540 nan 8.310 nan 0.000 0.454 425 Y N 0.852 121.121 120.300 -0.051 0.000 2.485 425 Y HA 0.602 5.147 4.550 -0.010 0.000 0.345 425 Y C 0.273 176.117 175.900 -0.092 0.000 0.998 425 Y CA -0.913 57.097 58.100 -0.150 0.000 1.059 425 Y CB 1.734 39.998 38.460 -0.326 0.000 1.234 425 Y HN 0.817 nan 8.280 nan 0.000 0.461 426 K N 4.003 124.429 120.400 0.042 0.000 2.284 426 K HA 0.474 4.788 4.320 -0.010 0.000 0.287 426 K C -1.336 175.266 176.600 0.003 0.000 1.081 426 K CA 0.067 56.366 56.287 0.019 0.000 0.910 426 K CB -0.040 32.468 32.500 0.013 0.000 1.088 426 K HN 0.640 nan 8.250 nan 0.000 0.478 427 I N 4.066 124.635 120.570 -0.002 0.000 2.406 427 I HA 0.298 4.462 4.170 -0.010 0.000 0.290 427 I C -0.616 175.505 176.117 0.007 0.000 0.999 427 I CA -0.807 60.476 61.300 -0.029 0.000 1.124 427 I CB 1.809 39.775 38.000 -0.057 0.000 1.289 427 I HN 0.521 nan 8.210 nan 0.000 0.441 428 D N 4.900 125.319 120.400 0.032 0.000 2.879 428 D HA 0.560 5.195 4.640 -0.010 0.000 0.236 428 D C 0.114 176.437 176.300 0.040 0.000 1.171 428 D CA 0.154 54.173 54.000 0.031 0.000 0.868 428 D CB 2.673 43.492 40.800 0.032 0.000 1.598 428 D HN 0.840 nan 8.370 nan 0.000 0.497 429 G N 1.695 110.508 108.800 0.022 0.000 2.681 429 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.220 429 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.220 429 G C 0.502 175.414 174.900 0.020 0.000 1.353 429 G CA 0.210 45.322 45.100 0.020 0.000 0.872 429 G HN 0.507 nan 8.290 nan 0.000 0.557 430 K N -0.202 120.209 120.400 0.019 0.000 2.262 430 K HA 0.384 4.698 4.320 -0.010 0.000 0.200 430 K C 1.461 178.085 176.600 0.039 0.000 1.049 430 K CA 1.922 58.220 56.287 0.018 0.000 0.979 430 K CB -0.309 32.198 32.500 0.010 0.000 0.773 430 K HN 1.184 nan 8.250 nan 0.000 0.474 431 G N -1.289 107.544 108.800 0.054 0.000 2.788 431 G HA2 0.527 4.481 3.960 -0.010 0.000 0.293 431 G HA3 0.527 4.481 3.960 -0.010 0.000 0.293 431 G C -1.879 173.122 174.900 0.169 0.000 1.305 431 G CA -0.601 44.545 45.100 0.076 0.000 1.005 431 G HN 0.251 nan 8.290 nan 0.000 0.496 432 W N -0.031 121.213 121.300 -0.094 0.000 3.700 432 W HA 0.502 5.156 4.660 -0.010 0.000 0.279 432 W C -1.425 174.987 176.519 -0.178 0.000 1.270 432 W CA -0.677 56.593 57.345 -0.126 0.000 1.216 432 W CB 0.997 30.386 29.460 -0.118 0.000 1.292 432 W HN 0.845 nan 8.180 nan 0.000 0.557 433 Q N 4.132 123.044 119.800 -1.481 0.000 2.421 433 Q HA 0.398 4.733 4.340 -0.010 0.000 0.280 433 Q C -0.042 174.386 176.000 -2.620 0.000 1.085 433 Q CA -1.065 53.637 55.803 -1.835 0.000 0.807 433 Q CB 3.019 31.226 28.738 -0.885 0.000 1.405 433 Q HN 0.583 nan 8.270 nan 0.000 0.419 434 K N 0.218 118.965 120.400 -2.755 0.000 2.031 434 K HA -0.109 4.205 4.320 -0.010 0.000 0.205 434 K C -0.269 175.765 176.600 -0.944 0.000 1.049 434 K CA 2.201 57.579 56.287 -1.515 0.000 0.939 434 K CB 0.270 32.251 32.500 -0.866 0.000 0.717 434 K HN 0.841 nan 8.250 nan 0.000 0.438 435 D N -2.616 117.176 120.400 -1.012 0.000 2.664 435 D HA 0.113 4.747 4.640 -0.010 0.000 0.292 435 D C -0.133 175.950 176.300 -0.362 0.000 1.214 435 D CA -0.755 52.952 54.000 -0.489 0.000 0.932 435 D CB 0.745 41.398 40.800 -0.244 0.000 1.420 435 D HN -0.200 nan 8.370 nan 0.000 0.471 436 K N -0.394 119.902 120.400 -0.172 0.000 2.283 436 K HA -0.057 4.257 4.320 -0.010 0.000 0.202 436 K C 1.786 178.402 176.600 0.027 0.000 1.048 436 K CA 1.260 57.500 56.287 -0.079 0.000 0.948 436 K CB -0.187 32.279 32.500 -0.056 0.000 0.742 436 K HN 0.515 nan 8.250 nan 0.000 0.458 437 S N 0.347 116.092 115.700 0.075 0.000 2.419 437 S HA -0.168 4.296 4.470 -0.010 0.000 0.235 437 S C 1.294 176.050 174.600 0.259 0.000 1.019 437 S CA 0.525 58.815 58.200 0.149 0.000 0.982 437 S CB -0.520 62.775 63.200 0.158 0.000 0.789 437 S HN 0.353 nan 8.310 nan 0.000 0.490 438 W N 3.287 124.571 121.300 -0.026 0.000 2.747 438 W HA 0.329 4.983 4.660 -0.010 0.000 0.244 438 W C 1.957 178.498 176.519 0.037 0.000 1.270 438 W CA -0.106 57.250 57.345 0.018 0.000 1.333 438 W CB -1.463 27.988 29.460 -0.015 0.000 1.139 438 W HN 0.626 nan 8.180 nan 0.000 0.662 439 G N 0.854 109.779 108.800 0.208 0.000 2.660 439 G HA2 -0.349 3.605 3.960 -0.010 0.000 0.321 439 G HA3 -0.349 3.605 3.960 -0.010 0.000 0.321 439 G C 1.149 176.125 174.900 0.126 0.000 1.246 439 G CA 0.765 45.941 45.100 0.127 0.000 1.000 439 G HN 0.593 nan 8.290 nan 0.000 0.550 440 G N -0.754 108.124 108.800 0.131 0.000 3.434 440 G HA2 0.442 4.396 3.960 -0.010 0.000 0.258 440 G HA3 0.442 4.396 3.960 -0.010 0.000 0.258 440 G C 0.096 175.111 174.900 0.192 0.000 1.128 440 G CA 0.707 45.879 45.100 0.121 0.000 0.792 440 G HN 0.785 nan 8.290 nan 0.000 0.539 441 Y N 1.802 122.169 120.300 0.111 0.000 2.323 441 Y HA 0.549 5.094 4.550 -0.010 0.000 0.331 441 Y C -0.623 175.422 175.900 0.242 0.000 1.092 441 Y CA -1.833 56.348 58.100 0.135 0.000 1.150 441 Y CB 0.964 39.465 38.460 0.069 0.000 1.200 441 Y HN -0.025 nan 8.280 nan 0.000 0.472 442 N N 4.217 122.556 118.700 -0.602 0.000 2.336 442 N HA 0.249 4.983 4.740 -0.010 0.000 0.290 442 N C -1.681 173.523 175.510 -0.511 0.000 1.058 442 N CA -0.586 52.211 53.050 -0.422 0.000 0.865 442 N CB 2.597 41.005 38.487 -0.132 0.000 1.581 442 N HN 0.372 nan 8.380 nan 0.000 0.480 443 V N 2.106 121.928 119.914 -0.153 0.000 2.479 443 V HA 0.174 4.288 4.120 -0.010 0.000 0.281 443 V C 0.688 176.815 176.094 0.056 0.000 1.031 443 V CA 0.188 62.527 62.300 0.065 0.000 1.038 443 V CB 0.401 32.423 31.823 0.331 0.000 0.981 443 V HN 0.758 nan 8.190 nan 0.000 0.478 444 T N 3.965 118.540 114.554 0.035 0.000 2.940 444 T HA 0.774 5.118 4.350 -0.010 0.000 0.288 444 T C -0.425 174.274 174.700 -0.001 0.000 1.033 444 T CA -1.078 61.042 62.100 0.034 0.000 1.033 444 T CB 1.776 70.681 68.868 0.062 0.000 1.079 444 T HN 0.770 nan 8.240 nan 0.000 0.496 445 R N 0.610 121.121 120.500 0.017 0.000 2.711 445 R HA 0.471 4.805 4.340 -0.010 0.000 0.284 445 R C 0.107 176.464 176.300 0.095 0.000 0.968 445 R CA -1.057 55.062 56.100 0.031 0.000 0.924 445 R CB 0.780 31.085 30.300 0.008 0.000 1.162 445 R HN 0.633 nan 8.270 nan 0.000 0.465 446 Y N 1.483 121.789 120.300 0.009 0.000 2.133 446 Y HA -0.065 4.479 4.550 -0.010 0.000 0.287 446 Y C 0.337 176.248 175.900 0.017 0.000 1.134 446 Y CA 1.620 59.735 58.100 0.026 0.000 1.133 446 Y CB 0.340 38.825 38.460 0.042 0.000 0.987 446 Y HN 0.738 nan 8.280 nan 0.000 0.502 447 E N 0.680 120.909 120.200 0.049 0.000 2.109 447 E HA 0.364 4.708 4.350 -0.010 0.000 0.278 447 E C -1.377 175.201 176.600 -0.036 0.000 0.954 447 E CA -0.553 55.811 56.400 -0.060 0.000 0.779 447 E CB 1.020 30.745 29.700 0.043 0.000 1.093 447 E HN -0.009 nan 8.360 nan 0.000 0.401 448 V N 5.813 125.686 119.914 -0.068 0.000 2.356 448 V HA 0.114 4.228 4.120 -0.010 0.000 0.258 448 V C -0.260 175.816 176.094 -0.030 0.000 1.065 448 V CA -0.360 61.916 62.300 -0.040 0.000 0.935 448 V CB 0.822 32.618 31.823 -0.045 0.000 1.061 448 V HN 0.460 nan 8.190 nan 0.000 0.484 449 V N 5.752 125.655 119.914 -0.018 0.000 2.284 449 V HA 0.337 4.451 4.120 -0.010 0.000 0.274 449 V C 0.198 176.286 176.094 -0.011 0.000 1.023 449 V CA -0.910 61.380 62.300 -0.017 0.000 0.808 449 V CB 1.009 32.822 31.823 -0.016 0.000 1.035 449 V HN 0.778 nan 8.190 nan 0.000 0.445 450 N N 3.618 122.312 118.700 -0.010 0.000 2.513 450 N HA 0.569 5.303 4.740 -0.010 0.000 0.268 450 N C 0.640 176.148 175.510 -0.004 0.000 1.180 450 N CA 1.186 54.233 53.050 -0.004 0.000 0.948 450 N CB 1.867 40.352 38.487 -0.004 0.000 1.083 450 N HN 0.974 nan 8.380 nan 0.000 0.455 451 G N 1.720 110.521 108.800 0.001 0.000 2.280 451 G HA2 -0.171 3.784 3.960 -0.010 0.000 0.277 451 G HA3 -0.171 3.784 3.960 -0.010 0.000 0.277 451 G C -1.257 173.647 174.900 0.006 0.000 1.288 451 G CA -0.850 44.250 45.100 0.000 0.000 1.075 451 G HN 0.514 nan 8.290 nan 0.000 0.480 452 N N 0.850 119.551 118.700 0.003 0.000 2.472 452 N HA 0.505 5.240 4.740 -0.010 0.000 0.277 452 N C -0.426 175.099 175.510 0.024 0.000 1.081 452 N CA -0.020 53.037 53.050 0.011 0.000 0.973 452 N CB 1.214 39.697 38.487 -0.007 0.000 1.105 452 N HN 0.407 nan 8.380 nan 0.000 0.470 453 I N 2.300 122.917 120.570 0.078 0.000 2.410 453 I HA 0.179 4.343 4.170 -0.010 0.000 0.286 453 I C 0.223 176.446 176.117 0.177 0.000 1.009 453 I CA -0.905 60.445 61.300 0.084 0.000 1.111 453 I CB 1.060 39.130 38.000 0.116 0.000 1.262 453 I HN 0.489 nan 8.210 nan 0.000 0.443 454 D N 4.963 125.363 120.400 -0.000 0.000 2.539 454 D HA 0.214 4.848 4.640 -0.010 0.000 0.280 454 D C 1.034 177.090 176.300 -0.407 0.000 1.208 454 D CA -0.675 53.341 54.000 0.025 0.000 1.088 454 D CB 0.904 41.698 40.800 -0.011 0.000 1.149 454 D HN 0.204 nan 8.370 nan 0.000 0.596 455 L N -0.250 120.828 121.223 -0.243 0.000 2.027 455 L HA -0.028 4.306 4.340 -0.010 0.000 0.206 455 L C 2.158 178.856 176.870 -0.286 0.000 1.074 455 L CA 1.897 56.501 54.840 -0.394 0.000 0.745 455 L CB -0.961 41.087 42.059 -0.018 0.000 0.898 455 L HN 0.603 nan 8.230 nan 0.000 0.433 456 K N -0.812 119.500 120.400 -0.146 0.000 2.034 456 K HA -0.328 3.986 4.320 -0.010 0.000 0.214 456 K C 2.246 178.779 176.600 -0.112 0.000 1.051 456 K CA 2.242 58.476 56.287 -0.090 0.000 0.931 456 K CB -0.253 32.212 32.500 -0.058 0.000 0.715 456 K HN 0.431 nan 8.250 nan 0.000 0.446 457 Q N 0.281 119.987 119.800 -0.156 0.000 2.124 457 Q HA -0.085 4.249 4.340 -0.010 0.000 0.202 457 Q C 1.722 177.619 176.000 -0.170 0.000 0.977 457 Q CA 1.942 57.662 55.803 -0.138 0.000 0.850 457 Q CB -0.328 28.332 28.738 -0.129 0.000 0.901 457 Q HN 0.420 nan 8.270 nan 0.000 0.429 458 A N 0.199 122.796 122.820 -0.373 0.000 1.933 458 A HA -0.115 4.199 4.320 -0.010 0.000 0.218 458 A C 2.116 179.733 177.584 0.054 0.000 1.175 458 A CA 1.458 53.271 52.037 -0.373 0.000 0.628 458 A CB -0.640 17.553 19.000 -1.344 0.000 0.814 458 A HN 0.496 nan 8.150 nan 0.000 0.444 459 I N -0.739 119.864 120.570 0.056 0.000 2.286 459 I HA -0.215 3.949 4.170 -0.010 0.000 0.245 459 I C 2.567 178.720 176.117 0.060 0.000 1.104 459 I CA 1.594 62.967 61.300 0.121 0.000 1.397 459 I CB -0.344 37.706 38.000 0.084 0.000 1.072 459 I HN 0.588 nan 8.210 nan 0.000 0.417 460 E N 1.382 121.596 120.200 0.023 0.000 2.038 460 E HA -0.261 4.083 4.350 -0.010 0.000 0.195 460 E C 1.904 178.530 176.600 0.044 0.000 1.000 460 E CA 2.120 58.537 56.400 0.028 0.000 0.803 460 E CB 0.012 29.712 29.700 0.000 0.000 0.750 460 E HN 0.479 nan 8.360 nan 0.000 0.448 461 S N -0.382 115.341 115.700 0.038 0.000 2.577 461 S HA 0.122 4.587 4.470 -0.010 0.000 0.219 461 S C 0.546 175.205 174.600 0.099 0.000 0.962 461 S CA 0.294 58.531 58.200 0.063 0.000 0.921 461 S CB 0.465 63.693 63.200 0.045 0.000 0.789 461 S HN 0.233 nan 8.310 nan 0.000 0.497 462 S N 2.207 117.970 115.700 0.105 0.000 3.436 462 S HA -0.183 4.281 4.470 -0.010 0.000 0.393 462 S C -0.399 174.292 174.600 0.152 0.000 0.914 462 S CA 0.349 58.624 58.200 0.126 0.000 1.317 462 S CB -1.849 61.405 63.200 0.089 0.000 0.920 462 S HN 0.744 nan 8.310 nan 0.000 0.564 463 D N 1.822 122.336 120.400 0.190 0.000 2.338 463 D HA 0.139 4.773 4.640 -0.010 0.000 0.255 463 D C 1.397 177.795 176.300 0.163 0.000 1.237 463 D CA -0.381 53.699 54.000 0.133 0.000 0.883 463 D CB 0.374 41.212 40.800 0.064 0.000 1.087 463 D HN 0.507 nan 8.370 nan 0.000 0.485 464 N N 3.951 122.627 118.700 -0.041 0.000 2.084 464 N HA -0.141 4.593 4.740 -0.010 0.000 0.190 464 N C 1.878 177.215 175.510 -0.288 0.000 1.030 464 N CA 0.836 53.656 53.050 -0.384 0.000 0.849 464 N CB 0.021 38.029 38.487 -0.799 0.000 1.012 464 N HN 0.592 nan 8.380 nan 0.000 0.423 465 I N 0.229 120.685 120.570 -0.189 0.000 2.163 465 I HA -0.280 3.884 4.170 -0.010 0.000 0.243 465 I C 2.177 178.091 176.117 -0.339 0.000 1.085 465 I CA 1.003 62.160 61.300 -0.238 0.000 1.347 465 I CB -0.401 37.448 38.000 -0.252 0.000 1.044 465 I HN -0.012 nan 8.210 nan 0.000 0.408 466 F N 1.595 121.314 119.950 -0.385 0.000 2.065 466 F HA -0.302 4.219 4.527 -0.010 0.000 0.298 466 F C 2.152 177.613 175.800 -0.566 0.000 1.112 466 F CA 1.887 59.572 58.000 -0.526 0.000 1.212 466 F CB -0.398 38.333 39.000 -0.449 0.000 0.975 466 F HN -0.127 nan 8.300 nan 0.000 0.476 467 F N 0.084 120.143 119.950 0.183 0.000 2.407 467 F HA -0.017 4.504 4.527 -0.010 0.000 0.299 467 F C 2.387 178.216 175.800 0.048 0.000 1.097 467 F CA 0.698 58.797 58.000 0.165 0.000 1.422 467 F CB -0.891 38.269 39.000 0.266 0.000 1.067 467 F HN 0.083 nan 8.300 nan 0.000 0.539 468 A N 0.165 123.054 122.820 0.116 0.000 1.930 468 A HA -0.116 4.198 4.320 -0.010 0.000 0.217 468 A C 2.364 179.885 177.584 -0.104 0.000 1.175 468 A CA 1.011 53.137 52.037 0.147 0.000 0.627 468 A CB -0.296 18.825 19.000 0.202 0.000 0.815 468 A HN 0.092 nan 8.150 nan 0.000 0.443 469 R N -0.239 119.954 120.500 -0.511 0.000 2.075 469 R HA -0.071 4.263 4.340 -0.010 0.000 0.232 469 R C 2.124 178.131 176.300 -0.488 0.000 1.126 469 R CA 1.421 57.053 56.100 -0.780 0.000 0.963 469 R CB -1.417 27.741 30.300 -1.904 0.000 0.858 469 R HN 0.417 nan 8.270 nan 0.000 0.435 470 V N 1.580 121.222 119.914 -0.453 0.000 2.332 470 V HA -0.271 3.844 4.120 -0.010 0.000 0.248 470 V C 2.585 178.692 176.094 0.021 0.000 1.055 470 V CA 2.023 64.239 62.300 -0.141 0.000 1.038 470 V CB -0.969 30.846 31.823 -0.013 0.000 0.651 470 V HN 0.335 nan 8.190 nan 0.000 0.450 471 A N -0.202 122.640 122.820 0.036 0.000 1.877 471 A HA -0.140 4.174 4.320 -0.010 0.000 0.216 471 A C 2.222 179.793 177.584 -0.023 0.000 1.186 471 A CA 1.826 53.858 52.037 -0.008 0.000 0.620 471 A CB -0.574 18.318 19.000 -0.180 0.000 0.822 471 A HN 0.490 nan 8.150 nan 0.000 0.443 472 L N -0.700 120.525 121.223 0.003 0.000 2.012 472 L HA -0.240 4.094 4.340 -0.010 0.000 0.210 472 L C 2.683 179.590 176.870 0.060 0.000 1.073 472 L CA 1.834 56.711 54.840 0.062 0.000 0.748 472 L CB -0.672 41.469 42.059 0.137 0.000 0.891 472 L HN 0.486 nan 8.230 nan 0.000 0.431 473 E N 0.049 120.277 120.200 0.046 0.000 2.072 473 E HA -0.206 4.139 4.350 -0.010 0.000 0.191 473 E C 2.401 179.044 176.600 0.072 0.000 0.985 473 E CA 0.917 57.356 56.400 0.065 0.000 0.801 473 E CB -0.100 29.646 29.700 0.076 0.000 0.750 473 E HN 0.442 nan 8.360 nan 0.000 0.452 474 L N 0.022 121.298 121.223 0.089 0.000 2.013 474 L HA -0.155 4.179 4.340 -0.010 0.000 0.212 474 L C 1.038 177.975 176.870 0.112 0.000 1.073 474 L CA 1.227 56.141 54.840 0.123 0.000 0.753 474 L CB -0.466 41.724 42.059 0.218 0.000 0.890 474 L HN 0.280 nan 8.230 nan 0.000 0.432 475 G N -1.635 107.222 108.800 0.095 0.000 3.055 475 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.686 475 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.686 475 G C 0.637 175.598 174.900 0.103 0.000 1.087 475 G CA -0.054 45.094 45.100 0.081 0.000 0.779 475 G HN 0.295 nan 8.290 nan 0.000 0.599 476 S N 1.228 116.967 115.700 0.065 0.000 2.407 476 S HA -0.227 4.237 4.470 -0.010 0.000 0.235 476 S C 2.053 176.735 174.600 0.136 0.000 1.036 476 S CA 2.083 60.331 58.200 0.079 0.000 1.013 476 S CB -0.118 63.105 63.200 0.038 0.000 0.820 476 S HN 0.960 nan 8.310 nan 0.000 0.476 477 K N 1.225 121.686 120.400 0.103 0.000 2.007 477 K HA 0.029 4.343 4.320 -0.010 0.000 0.206 477 K C 2.202 178.863 176.600 0.102 0.000 1.047 477 K CA 1.168 57.508 56.287 0.090 0.000 0.937 477 K CB -0.138 32.399 32.500 0.062 0.000 0.718 477 K HN 0.352 nan 8.250 nan 0.000 0.438 478 K N -0.418 120.048 120.400 0.110 0.000 2.362 478 K HA -0.112 4.202 4.320 -0.010 0.000 0.200 478 K C 1.810 178.485 176.600 0.125 0.000 1.046 478 K CA 0.756 57.100 56.287 0.096 0.000 0.952 478 K CB -0.072 32.481 32.500 0.089 0.000 0.753 478 K HN 0.107 nan 8.250 nan 0.000 0.466 479 F N 2.300 122.262 119.950 0.020 0.000 2.074 479 F HA -0.116 4.406 4.527 -0.010 0.000 0.293 479 F C 1.992 177.797 175.800 0.009 0.000 1.116 479 F CA 1.454 59.465 58.000 0.019 0.000 1.212 479 F CB 0.004 39.019 39.000 0.025 0.000 0.998 479 F HN -0.037 nan 8.300 nan 0.000 0.471 480 E N 0.056 120.366 120.200 0.184 0.000 2.118 480 E HA -0.256 4.088 4.350 -0.010 0.000 0.195 480 E C 2.136 178.727 176.600 -0.017 0.000 0.992 480 E CA 1.496 57.938 56.400 0.069 0.000 0.804 480 E CB -0.172 29.589 29.700 0.101 0.000 0.741 480 E HN 0.419 nan 8.360 nan 0.000 0.458 481 K N -0.114 120.286 120.400 -0.000 0.000 2.097 481 K HA -0.086 4.228 4.320 -0.010 0.000 0.205 481 K C 2.228 178.785 176.600 -0.070 0.000 1.050 481 K CA 1.012 57.286 56.287 -0.022 0.000 0.938 481 K CB -0.178 32.322 32.500 0.001 0.000 0.718 481 K HN 0.154 nan 8.250 nan 0.000 0.442 482 G N 1.194 109.929 108.800 -0.110 0.000 2.402 482 G HA2 -0.224 3.730 3.960 -0.010 0.000 0.216 482 G HA3 -0.224 3.730 3.960 -0.010 0.000 0.216 482 G C 1.472 176.239 174.900 -0.221 0.000 1.162 482 G CA 0.490 45.492 45.100 -0.165 0.000 0.777 482 G HN 0.044 nan 8.290 nan 0.000 0.539 483 M N 0.620 120.044 119.600 -0.293 0.000 2.067 483 M HA -0.005 4.469 4.480 -0.010 0.000 0.260 483 M C 2.487 178.691 176.300 -0.160 0.000 1.069 483 M CA 1.370 56.513 55.300 -0.261 0.000 1.117 483 M CB -0.954 31.482 32.600 -0.273 0.000 1.334 483 M HN 0.195 nan 8.290 nan 0.000 0.407 484 K N 0.004 120.339 120.400 -0.108 0.000 2.209 484 K HA -0.162 4.152 4.320 -0.010 0.000 0.204 484 K C 2.038 178.583 176.600 -0.092 0.000 1.048 484 K CA 1.051 57.297 56.287 -0.067 0.000 0.940 484 K CB -0.187 32.296 32.500 -0.028 0.000 0.729 484 K HN 0.273 nan 8.250 nan 0.000 0.451 485 K N 1.179 121.513 120.400 -0.110 0.000 2.148 485 K HA -0.058 4.256 4.320 -0.010 0.000 0.204 485 K C 1.706 178.198 176.600 -0.181 0.000 1.050 485 K CA 0.822 57.038 56.287 -0.119 0.000 0.942 485 K CB 0.106 32.544 32.500 -0.102 0.000 0.724 485 K HN 0.100 nan 8.250 nan 0.000 0.446 486 L N -0.738 120.362 121.223 -0.206 0.000 2.478 486 L HA 0.058 4.392 4.340 -0.010 0.000 0.223 486 L C 1.281 177.919 176.870 -0.387 0.000 1.140 486 L CA 0.760 55.440 54.840 -0.268 0.000 0.842 486 L CB 0.099 42.020 42.059 -0.229 0.000 0.953 486 L HN 0.583 nan 8.230 nan 0.000 0.452 487 G N -0.479 108.141 108.800 -0.300 0.000 2.179 487 G HA2 -0.230 3.724 3.960 -0.010 0.000 0.220 487 G HA3 -0.230 3.724 3.960 -0.010 0.000 0.220 487 G C 0.239 175.098 174.900 -0.068 0.000 0.990 487 G CA -0.114 44.812 45.100 -0.290 0.000 0.646 487 G HN 0.046 nan 8.290 nan 0.000 0.517 488 V N 1.010 120.877 119.914 -0.079 0.000 2.450 488 V HA 0.476 4.590 4.120 -0.010 0.000 0.281 488 V C 1.699 177.818 176.094 0.042 0.000 1.019 488 V CA 1.735 64.033 62.300 -0.003 0.000 1.062 488 V CB 0.460 32.257 31.823 -0.044 0.000 0.979 488 V HN 1.884 nan 8.190 nan 0.000 0.477 489 G N 3.922 112.779 108.800 0.095 0.000 2.307 489 G HA2 -0.156 3.798 3.960 -0.010 0.000 0.210 489 G HA3 -0.156 3.798 3.960 -0.010 0.000 0.210 489 G C 0.120 175.090 174.900 0.118 0.000 1.005 489 G CA -0.011 45.144 45.100 0.093 0.000 0.634 489 G HN 0.613 nan 8.290 nan 0.000 0.496 490 E N 1.093 121.392 120.200 0.164 0.000 2.376 490 E HA 0.411 4.755 4.350 -0.010 0.000 0.254 490 E C -0.577 176.132 176.600 0.182 0.000 1.213 490 E CA -0.487 56.025 56.400 0.186 0.000 0.945 490 E CB 0.565 30.430 29.700 0.274 0.000 1.057 490 E HN 0.270 nan 8.360 nan 0.000 0.479 491 D N 0.922 121.392 120.400 0.117 0.000 2.350 491 D HA 0.125 4.759 4.640 -0.010 0.000 0.249 491 D C -0.125 176.159 176.300 -0.027 0.000 1.119 491 D CA 0.137 54.162 54.000 0.043 0.000 0.886 491 D CB 0.694 41.492 40.800 -0.003 0.000 1.195 491 D HN 0.240 nan 8.370 nan 0.000 0.437 492 I N 4.437 124.969 120.570 -0.062 0.000 2.363 492 I HA 0.055 4.220 4.170 -0.010 0.000 0.292 492 I C -1.530 174.380 176.117 -0.345 0.000 1.075 492 I CA -1.492 59.634 61.300 -0.290 0.000 1.333 492 I CB 0.643 38.620 38.000 -0.039 0.000 1.415 492 I HN 0.027 nan 8.210 nan 0.000 0.502 493 P HA 0.021 nan 4.420 nan 0.000 0.235 493 P C -0.166 176.997 177.300 -0.228 0.000 1.720 493 P CA 0.240 63.093 63.100 -0.413 0.000 1.003 493 P CB 0.204 31.569 31.700 -0.558 0.000 1.968 494 S N 1.259 116.924 115.700 -0.058 0.000 2.704 494 S HA 0.376 4.840 4.470 -0.010 0.000 0.305 494 S C 0.596 175.277 174.600 0.134 0.000 1.107 494 S CA -0.653 57.623 58.200 0.127 0.000 0.993 494 S CB 1.014 64.448 63.200 0.390 0.000 1.110 494 S HN 0.201 nan 8.310 nan 0.000 0.534 495 D N 0.390 120.922 120.400 0.220 0.000 2.358 495 D HA 0.146 4.780 4.640 -0.010 0.000 0.224 495 D C -0.388 176.094 176.300 0.302 0.000 1.123 495 D CA 0.047 54.182 54.000 0.226 0.000 0.833 495 D CB -0.308 40.626 40.800 0.223 0.000 0.946 495 D HN 0.356 nan 8.370 nan 0.000 0.505 496 Y N -0.010 120.325 120.300 0.059 0.000 2.513 496 Y HA 0.450 4.994 4.550 -0.010 0.000 0.340 496 Y C -2.932 172.775 175.900 -0.321 0.000 1.055 496 Y CA -2.503 55.531 58.100 -0.110 0.000 1.020 496 Y CB 2.104 40.471 38.460 -0.156 0.000 1.301 496 Y HN -0.292 nan 8.280 nan 0.000 0.453 497 P HA 0.192 nan 4.420 nan 0.000 0.269 497 P C -1.490 175.414 177.300 -0.658 0.000 1.252 497 P CA 0.880 63.550 63.100 -0.716 0.000 0.780 497 P CB -0.228 31.037 31.700 -0.723 0.000 0.829 498 F N 2.473 122.403 119.950 -0.034 0.000 2.493 498 F HA 0.335 4.857 4.527 -0.009 0.000 0.329 498 F C 0.341 176.171 175.800 0.051 0.000 1.126 498 F CA -1.005 57.076 58.000 0.134 0.000 0.937 498 F CB 1.113 40.239 39.000 0.210 0.000 1.146 498 F HN 0.225 nan 8.300 nan 0.000 0.442 499 Y N 2.372 122.814 120.300 0.237 0.000 2.721 499 Y HA -0.026 4.518 4.550 -0.010 0.000 0.329 499 Y C 0.694 176.688 175.900 0.158 0.000 1.211 499 Y CA -0.032 58.155 58.100 0.144 0.000 1.512 499 Y CB -0.194 38.332 38.460 0.110 0.000 1.249 499 Y HN 0.491 nan 8.280 nan 0.000 0.549 500 N N 1.691 120.517 118.700 0.210 0.000 2.441 500 N HA 0.307 5.041 4.740 -0.010 0.000 0.251 500 N C -0.183 175.440 175.510 0.188 0.000 1.242 500 N CA 0.197 53.353 53.050 0.178 0.000 0.898 500 N CB 0.527 39.085 38.487 0.119 0.000 1.100 500 N HN 0.711 nan 8.380 nan 0.000 0.443 501 A N 0.966 123.884 122.820 0.163 0.000 2.242 501 A HA 0.581 4.896 4.320 -0.010 0.000 0.304 501 A C -0.356 177.289 177.584 0.102 0.000 1.100 501 A CA -0.467 51.650 52.037 0.132 0.000 0.860 501 A CB 0.555 19.624 19.000 0.116 0.000 1.168 501 A HN 0.731 nan 8.150 nan 0.000 0.503 502 Q N -0.711 119.139 119.800 0.082 0.000 2.359 502 Q HA 0.605 4.939 4.340 -0.010 0.000 0.274 502 Q C -0.819 175.215 176.000 0.058 0.000 1.074 502 Q CA -0.698 55.145 55.803 0.067 0.000 0.810 502 Q CB 1.423 30.198 28.738 0.062 0.000 1.342 502 Q HN 0.525 nan 8.270 nan 0.000 0.427 503 I N 0.829 121.433 120.570 0.057 0.000 2.716 503 I HA 0.004 4.168 4.170 -0.010 0.000 0.259 503 I C 0.576 176.739 176.117 0.077 0.000 1.172 503 I CA 0.798 62.140 61.300 0.070 0.000 1.478 503 I CB 0.212 38.257 38.000 0.075 0.000 1.104 503 I HN 0.851 nan 8.210 nan 0.000 0.439 504 S N -1.426 114.308 115.700 0.056 0.000 2.636 504 S HA 0.285 4.749 4.470 -0.010 0.000 0.266 504 S C 0.046 174.662 174.600 0.027 0.000 1.147 504 S CA -0.898 57.324 58.200 0.037 0.000 0.815 504 S CB 1.202 64.422 63.200 0.034 0.000 1.119 504 S HN -0.079 nan 8.310 nan 0.000 0.470 505 N N 0.943 119.651 118.700 0.013 0.000 2.080 505 N HA 0.020 4.754 4.740 -0.010 0.000 0.189 505 N C 1.228 176.745 175.510 0.012 0.000 1.036 505 N CA 1.561 54.617 53.050 0.011 0.000 0.846 505 N CB -0.331 38.155 38.487 -0.001 0.000 1.015 505 N HN 0.679 nan 8.380 nan 0.000 0.423 506 K N -0.081 120.324 120.400 0.007 0.000 2.386 506 K HA 0.036 4.350 4.320 -0.010 0.000 0.237 506 K C -0.135 176.474 176.600 0.016 0.000 1.122 506 K CA 0.294 56.586 56.287 0.009 0.000 0.838 506 K CB 0.351 32.852 32.500 0.000 0.000 1.364 506 K HN 0.252 nan 8.250 nan 0.000 0.440 507 N N -1.597 117.110 118.700 0.011 0.000 3.344 507 N HA 0.190 4.924 4.740 -0.010 0.000 0.296 507 N C -0.756 174.762 175.510 0.014 0.000 1.571 507 N CA -0.761 52.302 53.050 0.021 0.000 0.844 507 N CB 0.644 39.143 38.487 0.020 0.000 1.718 507 N HN 0.027 nan 8.380 nan 0.000 0.589 508 L N -0.025 121.212 121.223 0.023 0.000 3.017 508 L HA 0.363 4.698 4.340 -0.010 0.000 0.255 508 L C 0.025 176.890 176.870 -0.008 0.000 1.247 508 L CA -0.171 54.670 54.840 0.001 0.000 1.038 508 L CB -0.194 41.880 42.059 0.024 0.000 1.380 508 L HN 0.494 nan 8.230 nan 0.000 0.548 509 D N 0.385 120.783 120.400 -0.004 0.000 2.104 509 D HA -0.166 4.469 4.640 -0.010 0.000 0.194 509 D C 1.172 177.464 176.300 -0.013 0.000 0.994 509 D CA 1.068 55.067 54.000 -0.001 0.000 0.830 509 D CB -0.065 40.734 40.800 -0.000 0.000 0.959 509 D HN 0.204 nan 8.370 nan 0.000 0.452 510 N N 1.657 120.335 118.700 -0.037 0.000 2.440 510 N HA -0.091 4.643 4.740 -0.010 0.000 0.265 510 N C 0.648 176.115 175.510 -0.072 0.000 1.239 510 N CA 0.323 53.335 53.050 -0.063 0.000 0.909 510 N CB 0.768 39.196 38.487 -0.098 0.000 1.066 510 N HN 0.152 nan 8.380 nan 0.000 0.474 511 E N 3.295 123.471 120.200 -0.041 0.000 2.204 511 E HA -0.117 4.227 4.350 -0.010 0.000 0.194 511 E C 1.442 177.993 176.600 -0.081 0.000 0.989 511 E CA 0.766 57.176 56.400 0.016 0.000 0.824 511 E CB 0.291 30.098 29.700 0.179 0.000 0.756 511 E HN 0.698 nan 8.360 nan 0.000 0.477 512 I N 0.977 121.355 120.570 -0.319 0.000 2.193 512 I HA -0.226 3.939 4.170 -0.010 0.000 0.240 512 I C 2.450 178.415 176.117 -0.253 0.000 1.084 512 I CA 0.492 61.478 61.300 -0.524 0.000 1.365 512 I CB -0.208 37.382 38.000 -0.684 0.000 1.064 512 I HN 0.206 nan 8.210 nan 0.000 0.410 513 L N 1.240 122.333 121.223 -0.216 0.000 2.129 513 L HA -0.227 4.107 4.340 -0.010 0.000 0.212 513 L C 2.332 179.105 176.870 -0.161 0.000 1.087 513 L CA 1.868 56.607 54.840 -0.167 0.000 0.757 513 L CB -0.714 41.265 42.059 -0.134 0.000 0.896 513 L HN 0.326 nan 8.230 nan 0.000 0.434 514 L N -0.152 120.975 121.223 -0.160 0.000 2.156 514 L HA -0.096 4.238 4.340 -0.010 0.000 0.208 514 L C 2.539 179.282 176.870 -0.211 0.000 1.095 514 L CA 1.618 56.316 54.840 -0.237 0.000 0.770 514 L CB -0.845 41.106 42.059 -0.180 0.000 0.914 514 L HN 0.298 nan 8.230 nan 0.000 0.439 515 A N 0.120 122.914 122.820 -0.044 0.000 1.855 515 A HA -0.202 4.112 4.320 -0.010 0.000 0.215 515 A C 1.864 179.516 177.584 0.114 0.000 1.191 515 A CA 1.667 53.788 52.037 0.139 0.000 0.613 515 A CB -0.571 18.642 19.000 0.355 0.000 0.829 515 A HN 0.505 nan 8.150 nan 0.000 0.442 516 D N 0.176 120.561 120.400 -0.024 0.000 2.117 516 D HA -0.091 4.543 4.640 -0.010 0.000 0.197 516 D C 2.201 178.184 176.300 -0.529 0.000 0.987 516 D CA 1.548 55.314 54.000 -0.390 0.000 0.829 516 D CB -0.510 40.141 40.800 -0.249 0.000 0.961 516 D HN 0.364 nan 8.370 nan 0.000 0.460 517 S N 0.562 116.099 115.700 -0.271 0.000 2.402 517 S HA -0.133 4.331 4.470 -0.010 0.000 0.233 517 S C 2.147 176.726 174.600 -0.036 0.000 1.030 517 S CA 1.164 59.271 58.200 -0.155 0.000 1.003 517 S CB -0.653 62.465 63.200 -0.138 0.000 0.813 517 S HN 0.447 nan 8.310 nan 0.000 0.477 518 G N 0.765 109.526 108.800 -0.065 0.000 2.475 518 G HA2 -0.214 3.741 3.960 -0.010 0.000 0.220 518 G HA3 -0.214 3.741 3.960 -0.010 0.000 0.220 518 G C 0.945 176.020 174.900 0.292 0.000 1.125 518 G CA 1.126 46.340 45.100 0.190 0.000 0.755 518 G HN 0.791 nan 8.290 nan 0.000 0.565 519 Y N -2.513 117.865 120.300 0.131 0.000 2.706 519 Y HA 0.506 5.050 4.550 -0.010 0.000 0.255 519 Y C 1.193 177.113 175.900 0.033 0.000 1.163 519 Y CA -0.907 57.238 58.100 0.074 0.000 1.174 519 Y CB -0.098 38.444 38.460 0.136 0.000 1.200 519 Y HN 0.220 nan 8.280 nan 0.000 0.544 520 G N 1.268 109.981 108.800 -0.145 0.000 2.160 520 G HA2 -0.288 3.666 3.960 -0.010 0.000 0.244 520 G HA3 -0.288 3.666 3.960 -0.010 0.000 0.244 520 G C 0.151 174.955 174.900 -0.160 0.000 1.022 520 G CA 0.391 45.418 45.100 -0.123 0.000 0.741 520 G HN 0.566 nan 8.290 nan 0.000 0.508 521 Q N -0.678 118.904 119.800 -0.365 0.000 2.155 521 Q HA 0.427 4.761 4.340 -0.010 0.000 0.273 521 Q C 1.458 177.339 176.000 -0.197 0.000 0.857 521 Q CA 0.220 55.883 55.803 -0.233 0.000 1.116 521 Q CB 0.907 29.521 28.738 -0.207 0.000 1.209 521 Q HN 0.522 nan 8.270 nan 0.000 0.460 522 G N 0.649 109.348 108.800 -0.168 0.000 3.345 522 G HA2 0.098 4.052 3.960 -0.010 0.000 0.202 522 G HA3 0.098 4.052 3.960 -0.010 0.000 0.202 522 G C 0.323 175.185 174.900 -0.063 0.000 1.740 522 G CA -0.110 44.917 45.100 -0.121 0.000 0.806 522 G HN 0.155 nan 8.290 nan 0.000 0.718 523 E N -0.423 119.755 120.200 -0.037 0.000 2.603 523 E HA 0.285 4.630 4.350 -0.010 0.000 0.211 523 E C -0.030 176.579 176.600 0.015 0.000 0.995 523 E CA -0.290 56.104 56.400 -0.010 0.000 0.990 523 E CB 0.849 30.543 29.700 -0.010 0.000 1.036 523 E HN 0.252 nan 8.360 nan 0.000 0.475 524 I N 2.213 122.794 120.570 0.018 0.000 2.618 524 I HA 0.047 4.211 4.170 -0.010 0.000 0.284 524 I C -0.143 175.996 176.117 0.035 0.000 1.146 524 I CA 0.444 61.764 61.300 0.034 0.000 1.425 524 I CB 0.417 38.437 38.000 0.033 0.000 1.383 524 I HN -0.033 nan 8.210 nan 0.000 0.562 525 L N 8.091 129.344 121.223 0.050 0.000 2.439 525 L HA 0.607 4.941 4.340 -0.010 0.000 0.270 525 L C -0.644 176.276 176.870 0.082 0.000 0.972 525 L CA -0.347 54.536 54.840 0.071 0.000 0.836 525 L CB 1.865 43.968 42.059 0.073 0.000 1.255 525 L HN 0.501 nan 8.230 nan 0.000 0.404 526 I N 2.325 122.952 120.570 0.094 0.000 2.865 526 I HA 0.337 4.501 4.170 -0.010 0.000 0.302 526 I C -0.506 175.707 176.117 0.160 0.000 1.140 526 I CA -0.703 60.658 61.300 0.101 0.000 1.021 526 I CB 2.576 40.595 38.000 0.031 0.000 1.233 526 I HN 0.589 nan 8.210 nan 0.000 0.427 527 N N 4.738 123.545 118.700 0.178 0.000 2.530 527 N HA 0.242 4.976 4.740 -0.010 0.000 0.277 527 N C -2.137 173.491 175.510 0.197 0.000 1.168 527 N CA -1.385 51.800 53.050 0.226 0.000 0.979 527 N CB 2.202 40.848 38.487 0.264 0.000 1.141 527 N HN 0.205 nan 8.380 nan 0.000 0.459 528 P HA -0.157 nan 4.420 nan 0.000 0.215 528 P C 1.469 178.821 177.300 0.088 0.000 1.157 528 P CA 1.001 64.269 63.100 0.280 0.000 0.874 528 P CB 0.254 32.131 31.700 0.295 0.000 0.790 529 V N -0.385 119.518 119.914 -0.019 0.000 2.407 529 V HA -0.271 3.843 4.120 -0.010 0.000 0.248 529 V C 2.714 178.743 176.094 -0.109 0.000 1.055 529 V CA 2.068 64.255 62.300 -0.187 0.000 1.049 529 V CB -1.295 30.134 31.823 -0.656 0.000 0.662 529 V HN 0.180 nan 8.190 nan 0.000 0.455 530 Q N 0.043 119.819 119.800 -0.039 0.000 2.079 530 Q HA -0.167 4.167 4.340 -0.010 0.000 0.200 530 Q C 2.163 178.190 176.000 0.046 0.000 0.974 530 Q CA 1.993 57.846 55.803 0.083 0.000 0.840 530 Q CB -0.218 28.607 28.738 0.145 0.000 0.898 530 Q HN 0.638 nan 8.270 nan 0.000 0.430 531 I N 0.464 121.035 120.570 0.001 0.000 2.163 531 I HA -0.323 3.842 4.170 -0.010 0.000 0.243 531 I C 2.253 178.354 176.117 -0.027 0.000 1.085 531 I CA 1.117 62.390 61.300 -0.045 0.000 1.347 531 I CB -0.366 37.515 38.000 -0.199 0.000 1.044 531 I HN 0.315 nan 8.210 nan 0.000 0.408 532 L N -0.011 121.177 121.223 -0.058 0.000 2.083 532 L HA -0.213 4.121 4.340 -0.010 0.000 0.209 532 L C 2.736 179.625 176.870 0.032 0.000 1.083 532 L CA 1.214 56.027 54.840 -0.045 0.000 0.752 532 L CB -0.498 41.536 42.059 -0.041 0.000 0.899 532 L HN 0.221 nan 8.230 nan 0.000 0.433 533 S N 0.120 115.848 115.700 0.047 0.000 2.359 533 S HA -0.169 4.295 4.470 -0.010 0.000 0.224 533 S C 1.915 176.539 174.600 0.040 0.000 1.035 533 S CA 1.374 59.626 58.200 0.086 0.000 1.018 533 S CB -0.242 63.085 63.200 0.212 0.000 0.876 533 S HN 0.306 nan 8.310 nan 0.000 0.448 534 I N -0.241 120.347 120.570 0.029 0.000 2.252 534 I HA -0.164 4.000 4.170 -0.010 0.000 0.245 534 I C 1.897 178.032 176.117 0.031 0.000 1.102 534 I CA 1.187 62.477 61.300 -0.018 0.000 1.385 534 I CB -0.324 37.657 38.000 -0.031 0.000 1.064 534 I HN 0.250 nan 8.210 nan 0.000 0.414 535 Y N 0.898 121.141 120.300 -0.096 0.000 2.421 535 Y HA -0.164 4.381 4.550 -0.010 0.000 0.292 535 Y C 2.833 178.660 175.900 -0.123 0.000 1.136 535 Y CA 0.843 58.891 58.100 -0.087 0.000 1.255 535 Y CB -0.653 37.769 38.460 -0.062 0.000 0.991 535 Y HN 0.099 nan 8.280 nan 0.000 0.552 536 S N -0.203 115.514 115.700 0.029 0.000 2.400 536 S HA -0.243 4.221 4.470 -0.010 0.000 0.232 536 S C 2.363 176.910 174.600 -0.088 0.000 1.025 536 S CA 0.895 59.054 58.200 -0.068 0.000 0.993 536 S CB -0.575 62.605 63.200 -0.035 0.000 0.808 536 S HN 0.537 nan 8.310 nan 0.000 0.478 537 A N 1.587 124.365 122.820 -0.071 0.000 2.032 537 A HA -0.071 4.243 4.320 -0.010 0.000 0.221 537 A C 1.984 179.522 177.584 -0.076 0.000 1.165 537 A CA 1.121 53.112 52.037 -0.076 0.000 0.645 537 A CB -0.763 18.183 19.000 -0.090 0.000 0.807 537 A HN 0.510 nan 8.150 nan 0.000 0.453 538 L N -1.032 120.140 121.223 -0.085 0.000 2.191 538 L HA -0.103 4.232 4.340 -0.010 0.000 0.212 538 L C 1.317 178.158 176.870 -0.048 0.000 1.103 538 L CA 0.973 55.782 54.840 -0.051 0.000 0.769 538 L CB -0.269 41.784 42.059 -0.010 0.000 0.908 538 L HN 0.280 nan 8.230 nan 0.000 0.438 539 E N -0.769 119.362 120.200 -0.115 0.000 2.734 539 E HA 0.138 4.482 4.350 -0.010 0.000 0.211 539 E C -0.167 176.375 176.600 -0.095 0.000 0.991 539 E CA 0.099 56.433 56.400 -0.111 0.000 1.065 539 E CB 0.316 29.883 29.700 -0.222 0.000 1.047 539 E HN 0.374 nan 8.360 nan 0.000 0.470 540 N N 1.741 120.398 118.700 -0.071 0.000 2.536 540 N HA 0.014 4.748 4.740 -0.010 0.000 0.286 540 N C -0.675 174.816 175.510 -0.032 0.000 1.577 540 N CA -0.059 52.960 53.050 -0.052 0.000 0.883 540 N CB 0.074 38.531 38.487 -0.050 0.000 1.390 540 N HN -0.088 nan 8.380 nan 0.000 0.491 541 N N 0.881 119.565 118.700 -0.026 0.000 2.725 541 N HA -0.198 4.537 4.740 -0.010 0.000 0.251 541 N C 0.895 176.391 175.510 -0.023 0.000 1.031 541 N CA 1.355 54.395 53.050 -0.018 0.000 0.720 541 N CB -1.546 36.936 38.487 -0.010 0.000 0.930 541 N HN 0.732 nan 8.380 nan 0.000 0.543 542 G N -1.296 107.484 108.800 -0.034 0.000 2.189 542 G HA2 -0.363 3.591 3.960 -0.010 0.000 0.267 542 G HA3 -0.363 3.591 3.960 -0.010 0.000 0.267 542 G C 0.142 175.013 174.900 -0.049 0.000 0.975 542 G CA 0.689 45.763 45.100 -0.043 0.000 0.644 542 G HN 0.579 nan 8.290 nan 0.000 0.537 543 N N -0.125 118.553 118.700 -0.038 0.000 2.472 543 N HA 0.652 5.386 4.740 -0.010 0.000 0.289 543 N C -0.109 175.383 175.510 -0.030 0.000 1.156 543 N CA -0.374 52.657 53.050 -0.032 0.000 0.940 543 N CB 1.326 39.809 38.487 -0.007 0.000 1.200 543 N HN 0.206 nan 8.380 nan 0.000 0.511 544 I N 1.800 122.353 120.570 -0.028 0.000 2.355 544 I HA 0.211 4.376 4.170 -0.010 0.000 0.288 544 I C -0.311 175.883 176.117 0.127 0.000 0.999 544 I CA -0.693 60.608 61.300 0.003 0.000 1.163 544 I CB 1.061 38.986 38.000 -0.124 0.000 1.316 544 I HN 0.215 nan 8.210 nan 0.000 0.454 545 N N 3.970 122.762 118.700 0.152 0.000 2.515 545 N HA 0.471 5.205 4.740 -0.010 0.000 0.279 545 N C -0.110 175.577 175.510 0.295 0.000 1.164 545 N CA -0.271 52.897 53.050 0.195 0.000 0.982 545 N CB 1.373 39.950 38.487 0.149 0.000 1.170 545 N HN 0.678 nan 8.380 nan 0.000 0.474 546 A N 2.332 125.300 122.820 0.247 0.000 2.477 546 A HA 0.289 4.603 4.320 -0.010 0.000 0.246 546 A C -2.124 175.603 177.584 0.238 0.000 1.078 546 A CA -0.843 51.293 52.037 0.165 0.000 0.770 546 A CB -0.284 18.701 19.000 -0.024 0.000 1.011 546 A HN 0.501 nan 8.150 nan 0.000 0.494 547 P HA 0.341 nan 4.420 nan 0.000 0.285 547 P C -1.117 176.382 177.300 0.331 0.000 1.259 547 P CA 0.378 63.608 63.100 0.218 0.000 0.794 547 P CB 0.997 32.733 31.700 0.060 0.000 0.940 548 H N 2.370 121.507 119.070 0.112 0.000 3.037 548 H HA 0.302 4.852 4.556 -0.010 0.000 0.355 548 H C -0.412 174.970 175.328 0.090 0.000 1.263 548 H CA -0.987 55.137 56.048 0.126 0.000 1.129 548 H CB 0.797 30.605 29.762 0.077 0.000 1.861 548 H HN 0.201 nan 8.280 nan 0.000 0.546 549 L N -0.823 120.451 121.223 0.086 0.000 2.858 549 L HA 0.452 4.786 4.340 -0.010 0.000 0.251 549 L C -0.211 176.640 176.870 -0.032 0.000 1.149 549 L CA -0.029 54.788 54.840 -0.038 0.000 0.955 549 L CB -0.046 41.980 42.059 -0.056 0.000 1.289 549 L HN 0.306 nan 8.230 nan 0.000 0.542 550 L N 0.999 122.244 121.223 0.036 0.000 2.309 550 L HA 0.438 4.772 4.340 -0.010 0.000 0.282 550 L C 1.343 178.248 176.870 0.059 0.000 1.036 550 L CA -0.640 54.190 54.840 -0.018 0.000 0.806 550 L CB 1.840 43.840 42.059 -0.098 0.000 1.220 550 L HN -0.009 nan 8.230 nan 0.000 0.429 551 K N 1.464 121.867 120.400 0.005 0.000 2.097 551 K HA -0.166 4.149 4.320 -0.010 0.000 0.206 551 K C 1.205 177.829 176.600 0.039 0.000 1.049 551 K CA 1.621 57.924 56.287 0.027 0.000 0.933 551 K CB 0.066 32.561 32.500 -0.009 0.000 0.717 551 K HN 0.563 nan 8.250 nan 0.000 0.442 552 D N 0.339 120.742 120.400 0.006 0.000 2.097 552 D HA -0.096 4.538 4.640 -0.010 0.000 0.195 552 D C 0.046 176.350 176.300 0.006 0.000 0.989 552 D CA 1.041 55.040 54.000 -0.002 0.000 0.827 552 D CB -0.717 40.068 40.800 -0.025 0.000 0.966 552 D HN 0.191 nan 8.370 nan 0.000 0.456 553 T N 3.364 117.930 114.554 0.020 0.000 2.891 553 T HA -0.013 4.331 4.350 -0.010 0.000 0.296 553 T C 0.580 175.217 174.700 -0.104 0.000 1.025 553 T CA -0.008 62.074 62.100 -0.029 0.000 1.149 553 T CB 0.474 69.344 68.868 0.004 0.000 1.007 553 T HN 0.080 nan 8.240 nan 0.000 0.528 554 K N 3.302 123.624 120.400 -0.131 0.000 2.218 554 K HA 0.129 4.443 4.320 -0.010 0.000 0.276 554 K C -0.294 176.172 176.600 -0.224 0.000 1.022 554 K CA -0.650 55.564 56.287 -0.121 0.000 0.946 554 K CB 0.481 32.942 32.500 -0.064 0.000 1.000 554 K HN 0.349 nan 8.250 nan 0.000 0.468 555 N N 3.656 122.281 118.700 -0.125 0.000 2.406 555 N HA -0.007 4.728 4.740 -0.010 0.000 0.274 555 N C -0.180 175.304 175.510 -0.044 0.000 1.249 555 N CA 0.228 53.231 53.050 -0.079 0.000 0.951 555 N CB 0.388 38.914 38.487 0.065 0.000 1.241 555 N HN 0.577 nan 8.380 nan 0.000 0.485 556 K N -0.872 119.491 120.400 -0.063 0.000 2.238 556 K HA 0.564 4.878 4.320 -0.010 0.000 0.239 556 K C -0.651 175.981 176.600 0.053 0.000 0.987 556 K CA -0.909 55.373 56.287 -0.008 0.000 0.857 556 K CB 1.214 33.697 32.500 -0.029 0.000 1.154 556 K HN -0.098 nan 8.250 nan 0.000 0.439 557 V N 2.142 122.101 119.914 0.074 0.000 2.465 557 V HA 0.047 4.162 4.120 -0.010 0.000 0.279 557 V C -0.133 176.082 176.094 0.201 0.000 1.045 557 V CA -0.438 61.933 62.300 0.119 0.000 0.938 557 V CB 0.935 32.806 31.823 0.079 0.000 0.986 557 V HN 0.930 nan 8.190 nan 0.000 0.467 558 W N 4.898 126.202 121.300 0.007 0.000 2.644 558 W HA 0.313 4.967 4.660 -0.009 0.000 0.279 558 W C 0.294 176.815 176.519 0.003 0.000 1.164 558 W CA 0.316 57.666 57.345 0.009 0.000 1.457 558 W CB 0.455 29.926 29.460 0.017 0.000 1.087 558 W HN 0.276 nan 8.180 nan 0.000 0.573 559 K N 1.588 121.998 120.400 0.016 0.000 2.422 559 K HA 0.367 4.681 4.320 -0.010 0.000 0.251 559 K C -0.873 175.687 176.600 -0.065 0.000 0.933 559 K CA -0.618 55.587 56.287 -0.136 0.000 0.798 559 K CB 2.609 34.889 32.500 -0.366 0.000 1.238 559 K HN -0.138 nan 8.250 nan 0.000 0.428 560 K N 1.217 121.587 120.400 -0.051 0.000 2.221 560 K HA 0.365 4.679 4.320 -0.010 0.000 0.243 560 K C -0.328 176.242 176.600 -0.049 0.000 0.968 560 K CA -0.897 55.369 56.287 -0.034 0.000 0.846 560 K CB 0.911 33.404 32.500 -0.011 0.000 1.141 560 K HN 0.523 nan 8.250 nan 0.000 0.434 561 N N 1.864 120.540 118.700 -0.040 0.000 2.678 561 N HA -0.213 4.521 4.740 -0.010 0.000 0.268 561 N C 0.246 175.721 175.510 -0.058 0.000 1.010 561 N CA 0.366 53.392 53.050 -0.041 0.000 0.784 561 N CB -0.656 37.813 38.487 -0.030 0.000 0.905 561 N HN 0.527 nan 8.380 nan 0.000 0.552 562 I N -0.197 120.328 120.570 -0.074 0.000 2.716 562 I HA 0.185 4.349 4.170 -0.010 0.000 0.259 562 I C 1.259 177.328 176.117 -0.080 0.000 1.172 562 I CA 0.909 62.151 61.300 -0.096 0.000 1.478 562 I CB -0.080 37.846 38.000 -0.124 0.000 1.104 562 I HN 0.475 nan 8.210 nan 0.000 0.439 563 I N -0.544 119.989 120.570 -0.063 0.000 2.771 563 I HA 0.090 4.254 4.170 -0.010 0.000 0.291 563 I C -0.135 175.961 176.117 -0.035 0.000 1.527 563 I CA -0.440 60.830 61.300 -0.050 0.000 1.024 563 I CB 1.915 39.879 38.000 -0.060 0.000 1.388 563 I HN 0.006 nan 8.210 nan 0.000 0.447 564 S N 5.314 120.999 115.700 -0.024 0.000 2.600 564 S HA 0.235 4.699 4.470 -0.010 0.000 0.265 564 S C 1.014 175.606 174.600 -0.013 0.000 1.325 564 S CA -0.113 58.077 58.200 -0.016 0.000 1.002 564 S CB 1.644 64.838 63.200 -0.011 0.000 0.921 564 S HN 0.859 nan 8.310 nan 0.000 0.554 565 K N 1.185 121.580 120.400 -0.008 0.000 2.044 565 K HA -0.244 4.070 4.320 -0.010 0.000 0.210 565 K C 2.242 178.842 176.600 0.000 0.000 1.049 565 K CA 2.070 58.355 56.287 -0.003 0.000 0.927 565 K CB -0.426 32.074 32.500 -0.000 0.000 0.713 565 K HN 0.901 nan 8.250 nan 0.000 0.443 566 E N -0.229 119.972 120.200 0.000 0.000 2.106 566 E HA -0.196 4.148 4.350 -0.010 0.000 0.192 566 E C 1.611 178.212 176.600 0.003 0.000 0.984 566 E CA 1.222 57.624 56.400 0.002 0.000 0.806 566 E CB -0.270 29.431 29.700 0.002 0.000 0.750 566 E HN 0.262 nan 8.360 nan 0.000 0.458 567 N N 0.998 119.699 118.700 0.000 0.000 2.244 567 N HA -0.073 4.662 4.740 -0.010 0.000 0.183 567 N C 1.948 177.458 175.510 -0.002 0.000 1.016 567 N CA 0.977 54.028 53.050 0.001 0.000 0.866 567 N CB -0.163 38.323 38.487 -0.002 0.000 0.980 567 N HN 0.308 nan 8.380 nan 0.000 0.430 568 I N 1.500 122.067 120.570 -0.005 0.000 2.127 568 I HA -0.276 3.888 4.170 -0.010 0.000 0.241 568 I C 1.784 177.907 176.117 0.010 0.000 1.075 568 I CA 0.971 62.268 61.300 -0.005 0.000 1.334 568 I CB -0.234 37.765 38.000 -0.002 0.000 1.040 568 I HN 0.143 nan 8.210 nan 0.000 0.405 569 N N 0.629 119.337 118.700 0.013 0.000 2.205 569 N HA -0.187 4.547 4.740 -0.010 0.000 0.186 569 N C 1.837 177.355 175.510 0.013 0.000 1.015 569 N CA 1.159 54.219 53.050 0.017 0.000 0.862 569 N CB -0.286 38.210 38.487 0.014 0.000 0.986 569 N HN 0.224 nan 8.380 nan 0.000 0.429 570 L N 1.264 122.494 121.223 0.010 0.000 2.083 570 L HA -0.029 4.306 4.340 -0.010 0.000 0.209 570 L C 2.052 178.930 176.870 0.013 0.000 1.083 570 L CA 1.200 56.047 54.840 0.011 0.000 0.752 570 L CB -0.346 41.723 42.059 0.016 0.000 0.899 570 L HN 0.108 nan 8.230 nan 0.000 0.433 571 L N -1.589 119.639 121.223 0.009 0.000 2.127 571 L HA -0.081 4.253 4.340 -0.010 0.000 0.203 571 L C 2.370 179.244 176.870 0.007 0.000 1.080 571 L CA 1.328 56.169 54.840 0.002 0.000 0.768 571 L CB -1.144 40.896 42.059 -0.031 0.000 0.924 571 L HN 0.371 nan 8.230 nan 0.000 0.444 572 T N -4.238 110.329 114.554 0.023 0.000 3.007 572 T HA -0.179 4.165 4.350 -0.010 0.000 0.270 572 T C 1.465 176.167 174.700 0.004 0.000 1.107 572 T CA 1.039 63.159 62.100 0.033 0.000 1.118 572 T CB -0.219 68.690 68.868 0.069 0.000 0.889 572 T HN 0.253 nan 8.240 nan 0.000 0.506 573 D N 1.546 121.949 120.400 0.006 0.000 2.110 573 D HA 0.029 4.663 4.640 -0.010 0.000 0.202 573 D C 2.435 178.734 176.300 -0.002 0.000 0.975 573 D CA 1.239 55.239 54.000 -0.000 0.000 0.839 573 D CB -0.416 40.385 40.800 0.001 0.000 0.996 573 D HN 0.533 nan 8.370 nan 0.000 0.464 574 G N 0.728 109.529 108.800 0.002 0.000 2.422 574 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.218 574 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.218 574 G C 1.716 176.623 174.900 0.012 0.000 1.146 574 G CA 0.357 45.460 45.100 0.004 0.000 0.769 574 G HN 0.214 nan 8.290 nan 0.000 0.547 575 M N -0.117 119.488 119.600 0.009 0.000 2.229 575 M HA -0.055 4.420 4.480 -0.010 0.000 0.264 575 M C 2.579 178.886 176.300 0.010 0.000 1.063 575 M CA 1.278 56.585 55.300 0.011 0.000 1.114 575 M CB -0.161 32.446 32.600 0.011 0.000 1.387 575 M HN 0.324 nan 8.290 nan 0.000 0.420 576 Q N 0.188 119.984 119.800 -0.007 0.000 2.167 576 Q HA -0.183 4.152 4.340 -0.010 0.000 0.202 576 Q C 1.974 177.987 176.000 0.022 0.000 0.970 576 Q CA 1.078 56.876 55.803 -0.008 0.000 0.855 576 Q CB 0.222 28.948 28.738 -0.019 0.000 0.911 576 Q HN 0.457 nan 8.270 nan 0.000 0.438 577 Q N -0.435 119.377 119.800 0.021 0.000 2.172 577 Q HA -0.084 4.250 4.340 -0.010 0.000 0.200 577 Q C 2.210 178.243 176.000 0.055 0.000 0.964 577 Q CA 1.034 56.851 55.803 0.022 0.000 0.855 577 Q CB -0.192 28.550 28.738 0.007 0.000 0.918 577 Q HN 0.295 nan 8.270 nan 0.000 0.444 578 V N 0.386 120.353 119.914 0.089 0.000 2.392 578 V HA -0.200 3.914 4.120 -0.010 0.000 0.249 578 V C 2.356 178.601 176.094 0.252 0.000 1.059 578 V CA 1.362 63.768 62.300 0.175 0.000 1.051 578 V CB -0.537 31.396 31.823 0.182 0.000 0.658 578 V HN 0.086 nan 8.190 nan 0.000 0.455 579 V N 0.101 120.133 119.914 0.197 0.000 2.300 579 V HA -0.091 4.023 4.120 -0.010 0.000 0.241 579 V C 2.164 178.344 176.094 0.143 0.000 1.034 579 V CA 1.688 64.108 62.300 0.201 0.000 1.021 579 V CB -0.715 31.193 31.823 0.142 0.000 0.662 579 V HN 0.492 nan 8.190 nan 0.000 0.458 580 N N -0.060 118.693 118.700 0.089 0.000 2.443 580 N HA -0.103 4.631 4.740 -0.010 0.000 0.184 580 N C 1.443 176.905 175.510 -0.080 0.000 1.037 580 N CA 1.150 54.193 53.050 -0.012 0.000 0.896 580 N CB -0.002 38.470 38.487 -0.024 0.000 0.959 580 N HN 0.564 nan 8.380 nan 0.000 0.442 581 K N -1.050 119.338 120.400 -0.021 0.000 2.572 581 K HA 0.191 4.505 4.320 -0.010 0.000 0.234 581 K C 1.722 178.301 176.600 -0.035 0.000 1.374 581 K CA 0.340 56.602 56.287 -0.043 0.000 0.771 581 K CB -0.256 32.222 32.500 -0.036 0.000 1.738 581 K HN -0.169 nan 8.250 nan 0.000 0.388 582 T N 1.593 116.128 114.554 -0.030 0.000 2.597 582 T HA -0.169 4.175 4.350 -0.010 0.000 0.267 582 T C 1.200 175.760 174.700 -0.232 0.000 1.053 582 T CA 1.469 63.493 62.100 -0.127 0.000 1.165 582 T CB -0.332 68.457 68.868 -0.133 0.000 0.863 582 T HN 0.246 nan 8.240 nan 0.000 0.427 583 H N 1.266 120.388 119.070 0.086 0.000 2.507 583 H HA 0.216 4.766 4.556 -0.010 0.000 0.294 583 H C 1.841 177.189 175.328 0.034 0.000 1.064 583 H CA 0.059 56.147 56.048 0.067 0.000 1.138 583 H CB 0.088 29.911 29.762 0.103 0.000 1.515 583 H HN 0.593 nan 8.280 nan 0.000 0.547 584 K N 0.623 121.075 120.400 0.086 0.000 2.218 584 K HA -0.138 4.176 4.320 -0.010 0.000 0.205 584 K C 0.986 177.634 176.600 0.081 0.000 1.046 584 K CA 1.286 57.611 56.287 0.065 0.000 0.933 584 K CB 0.201 32.650 32.500 -0.084 0.000 0.728 584 K HN 0.054 nan 8.250 nan 0.000 0.454 585 E N 0.964 121.196 120.200 0.054 0.000 2.418 585 E HA -0.095 4.249 4.350 -0.010 0.000 0.197 585 E C 0.802 177.432 176.600 0.049 0.000 1.026 585 E CA 0.832 57.262 56.400 0.050 0.000 0.862 585 E CB 0.129 29.850 29.700 0.036 0.000 0.799 585 E HN 0.534 nan 8.360 nan 0.000 0.518 586 D N -0.527 119.900 120.400 0.045 0.000 2.482 586 D HA 0.124 4.759 4.640 -0.010 0.000 0.251 586 D C 1.735 177.986 176.300 -0.082 0.000 1.073 586 D CA 0.001 53.992 54.000 -0.015 0.000 0.892 586 D CB 0.814 41.598 40.800 -0.027 0.000 1.202 586 D HN 0.103 nan 8.370 nan 0.000 0.496 587 I N -0.168 120.350 120.570 -0.087 0.000 4.456 587 I HA 0.070 4.235 4.170 -0.010 0.000 0.329 587 I C -0.115 175.927 176.117 -0.124 0.000 1.313 587 I CA -0.256 60.953 61.300 -0.152 0.000 1.205 587 I CB 0.837 38.646 38.000 -0.319 0.000 1.179 587 I HN -0.199 nan 8.210 nan 0.000 0.419 588 Y N 4.397 124.618 120.300 -0.131 0.000 2.712 588 Y HA 0.133 4.677 4.550 -0.010 0.000 0.333 588 Y C -0.313 175.457 175.900 -0.217 0.000 1.225 588 Y CA 0.407 58.413 58.100 -0.156 0.000 1.499 588 Y CB 0.329 38.730 38.460 -0.098 0.000 1.288 588 Y HN 0.054 nan 8.280 nan 0.000 0.575 589 R N 3.751 123.448 120.500 -1.338 0.000 2.621 589 R HA 0.209 4.543 4.340 -0.010 0.000 0.284 589 R C 0.464 175.956 176.300 -1.347 0.000 0.998 589 R CA -0.524 54.846 56.100 -1.217 0.000 0.895 589 R CB 1.935 31.469 30.300 -1.277 0.000 1.195 589 R HN 0.835 nan 8.270 nan 0.000 0.450 590 S N 1.202 116.417 115.700 -0.808 0.000 2.383 590 S HA -0.158 4.306 4.470 -0.010 0.000 0.227 590 S C 1.487 175.939 174.600 -0.247 0.000 1.026 590 S CA 1.471 59.452 58.200 -0.364 0.000 0.981 590 S CB -0.242 62.926 63.200 -0.053 0.000 0.818 590 S HN 0.714 nan 8.310 nan 0.000 0.472 591 Y N 1.208 121.415 120.300 -0.155 0.000 2.578 591 Y HA 0.614 5.158 4.550 -0.010 0.000 0.297 591 Y C 0.396 176.256 175.900 -0.067 0.000 1.176 591 Y CA -0.439 57.625 58.100 -0.061 0.000 1.315 591 Y CB -0.507 37.958 38.460 0.008 0.000 1.031 591 Y HN 0.198 nan 8.280 nan 0.000 0.524 592 A N 0.665 123.223 122.820 -0.437 0.000 2.609 592 A HA 0.368 4.682 4.320 -0.010 0.000 0.291 592 A C -1.072 176.305 177.584 -0.344 0.000 1.096 592 A CA -0.948 50.901 52.037 -0.314 0.000 0.684 592 A CB 0.620 19.322 19.000 -0.497 0.000 1.282 592 A HN 0.344 nan 8.150 nan 0.000 0.412 593 N N 1.392 119.966 118.700 -0.210 0.000 3.324 593 N HA 0.313 5.047 4.740 -0.010 0.000 0.302 593 N C -0.817 174.548 175.510 -0.241 0.000 1.360 593 N CA -0.215 52.732 53.050 -0.172 0.000 1.190 593 N CB -0.264 38.174 38.487 -0.082 0.000 1.462 593 N HN 0.564 nan 8.380 nan 0.000 0.532 594 L N 3.271 124.290 121.223 -0.341 0.000 2.455 594 L HA 0.277 4.611 4.340 -0.010 0.000 0.272 594 L C 0.496 177.240 176.870 -0.210 0.000 1.174 594 L CA 0.047 54.671 54.840 -0.361 0.000 0.869 594 L CB 0.348 42.123 42.059 -0.473 0.000 1.130 594 L HN 0.383 nan 8.230 nan 0.000 0.474 595 I N -0.162 120.261 120.570 -0.246 0.000 3.042 595 I HA 1.033 5.197 4.170 -0.010 0.000 0.310 595 I C -0.141 175.937 176.117 -0.066 0.000 1.117 595 I CA -0.484 60.721 61.300 -0.158 0.000 1.003 595 I CB 2.526 40.369 38.000 -0.262 0.000 1.228 595 I HN 0.606 nan 8.210 nan 0.000 0.443 596 G N 2.407 111.219 108.800 0.019 0.000 2.341 596 G HA2 0.478 4.432 3.960 -0.010 0.000 0.299 596 G HA3 0.478 4.432 3.960 -0.010 0.000 0.299 596 G C -2.221 172.587 174.900 -0.153 0.000 1.274 596 G CA -0.766 44.324 45.100 -0.017 0.000 0.853 596 G HN 0.810 nan 8.290 nan 0.000 0.493 597 K N 0.042 120.161 120.400 -0.470 0.000 2.535 597 K HA 0.684 4.998 4.320 -0.010 0.000 0.251 597 K C -0.070 176.093 176.600 -0.728 0.000 0.942 597 K CA -0.152 55.911 56.287 -0.374 0.000 0.798 597 K CB 1.754 34.211 32.500 -0.072 0.000 1.267 597 K HN 0.987 nan 8.250 nan 0.000 0.434 598 S N 1.051 116.498 115.700 -0.423 0.000 2.713 598 S HA 0.932 5.396 4.470 -0.010 0.000 0.283 598 S C 0.054 174.639 174.600 -0.026 0.000 1.161 598 S CA -0.486 57.577 58.200 -0.229 0.000 0.999 598 S CB 1.659 64.917 63.200 0.097 0.000 1.039 598 S HN 0.804 nan 8.310 nan 0.000 0.548 599 G N -0.473 108.395 108.800 0.113 0.000 2.755 599 G HA2 0.552 4.506 3.960 -0.010 0.000 0.297 599 G HA3 0.552 4.506 3.960 -0.010 0.000 0.297 599 G C -1.522 173.520 174.900 0.236 0.000 1.441 599 G CA -0.681 44.514 45.100 0.158 0.000 0.964 599 G HN 0.749 nan 8.290 nan 0.000 0.540 600 T N 0.770 115.434 114.554 0.183 0.000 3.187 600 T HA 0.648 4.992 4.350 -0.010 0.000 0.328 600 T C 0.189 174.980 174.700 0.152 0.000 0.951 600 T CA 0.039 62.231 62.100 0.153 0.000 1.049 600 T CB 1.077 69.985 68.868 0.066 0.000 1.015 600 T HN 1.144 nan 8.240 nan 0.000 0.461 601 A N 2.812 125.744 122.820 0.186 0.000 2.264 601 A HA 0.752 5.067 4.320 -0.010 0.000 0.304 601 A C -0.039 177.606 177.584 0.101 0.000 1.100 601 A CA -0.763 51.366 52.037 0.155 0.000 0.839 601 A CB 0.639 19.754 19.000 0.191 0.000 1.121 601 A HN 0.742 nan 8.150 nan 0.000 0.496 602 E N 0.503 120.755 120.200 0.087 0.000 2.156 602 E HA 0.367 4.711 4.350 -0.010 0.000 0.279 602 E C -0.665 175.956 176.600 0.036 0.000 0.965 602 E CA -0.635 55.801 56.400 0.059 0.000 0.789 602 E CB 1.687 31.427 29.700 0.068 0.000 1.098 602 E HN 0.518 nan 8.360 nan 0.000 0.397 612 R N -0.573 119.893 120.500 -0.056 0.000 2.197 612 R HA 0.349 4.683 4.340 -0.010 0.000 0.188 612 R C 0.382 176.670 176.300 -0.021 0.000 1.015 612 R CA 0.789 56.871 56.100 -0.030 0.000 1.132 612 R CB -0.169 30.121 30.300 -0.016 0.000 1.134 612 R HN 0.601 nan 8.270 nan 0.000 0.560 613 Q N 0.495 120.279 119.800 -0.026 0.000 2.375 613 Q HA 0.484 4.818 4.340 -0.010 0.000 0.271 613 Q C -0.949 175.039 176.000 -0.021 0.000 1.074 613 Q CA -0.699 55.100 55.803 -0.007 0.000 0.808 613 Q CB 2.953 31.699 28.738 0.013 0.000 1.327 613 Q HN -0.044 nan 8.270 nan 0.000 0.441 614 I N 1.600 122.172 120.570 0.002 0.000 2.336 614 I HA 0.453 4.617 4.170 -0.010 0.000 0.292 614 I C 0.529 176.658 176.117 0.020 0.000 0.991 614 I CA -0.204 61.083 61.300 -0.022 0.000 1.227 614 I CB 0.971 38.959 38.000 -0.019 0.000 1.366 614 I HN 0.678 nan 8.210 nan 0.000 0.466 615 G N 5.097 113.886 108.800 -0.018 0.000 2.371 615 G HA2 0.515 4.469 3.960 -0.010 0.000 0.326 615 G HA3 0.515 4.469 3.960 -0.010 0.000 0.326 615 G C -1.872 173.013 174.900 -0.026 0.000 1.127 615 G CA -0.347 44.785 45.100 0.052 0.000 0.885 615 G HN 0.564 nan 8.290 nan 0.000 0.477 616 W N 0.450 121.788 121.300 0.063 0.000 2.915 616 W HA 0.662 5.317 4.660 -0.010 0.000 0.337 616 W C -1.291 175.259 176.519 0.052 0.000 1.102 616 W CA -0.738 56.627 57.345 0.033 0.000 1.224 616 W CB 2.711 32.158 29.460 -0.022 0.000 1.416 616 W HN 0.396 nan 8.180 nan 0.000 0.503 617 F N 4.674 124.761 119.950 0.228 0.000 2.689 617 F HA 0.541 5.062 4.527 -0.010 0.000 0.332 617 F C -1.023 174.823 175.800 0.078 0.000 1.209 617 F CA -0.691 57.359 58.000 0.083 0.000 1.028 617 F CB 0.786 39.769 39.000 -0.029 0.000 1.291 617 F HN 0.055 nan 8.300 nan 0.000 0.500 618 I N 4.708 125.133 120.570 -0.243 0.000 2.460 618 I HA 0.720 4.884 4.170 -0.010 0.000 0.298 618 I C -0.486 175.637 176.117 0.010 0.000 0.989 618 I CA -0.467 60.763 61.300 -0.117 0.000 1.173 618 I CB 2.028 39.766 38.000 -0.437 0.000 1.338 618 I HN 0.637 nan 8.210 nan 0.000 0.456 619 S N 4.800 120.645 115.700 0.242 0.000 2.615 619 S HA 0.739 5.203 4.470 -0.010 0.000 0.268 619 S C -1.422 173.474 174.600 0.494 0.000 1.146 619 S CA -0.806 57.615 58.200 0.367 0.000 0.818 619 S CB 1.992 65.510 63.200 0.529 0.000 1.111 619 S HN 0.730 nan 8.310 nan 0.000 0.465 620 Y N -0.988 119.444 120.300 0.221 0.000 2.677 620 Y HA 0.724 5.268 4.550 -0.010 0.000 0.334 620 Y C -1.672 174.259 175.900 0.051 0.000 1.196 620 Y CA -1.010 57.216 58.100 0.209 0.000 1.059 620 Y CB 0.414 38.978 38.460 0.174 0.000 1.315 620 Y HN 0.691 nan 8.280 nan 0.000 0.455 621 D N 2.058 122.552 120.400 0.156 0.000 2.316 621 D HA 0.136 4.770 4.640 -0.010 0.000 0.245 621 D C 0.673 177.024 176.300 0.085 0.000 1.171 621 D CA -0.102 53.883 54.000 -0.026 0.000 0.856 621 D CB 1.831 42.696 40.800 0.109 0.000 1.090 621 D HN 0.717 nan 8.370 nan 0.000 0.476 622 K N 2.688 123.025 120.400 -0.105 0.000 2.209 622 K HA -0.102 4.213 4.320 -0.010 0.000 0.204 622 K C 0.602 177.258 176.600 0.093 0.000 1.048 622 K CA 1.308 57.591 56.287 -0.007 0.000 0.940 622 K CB 0.224 32.661 32.500 -0.104 0.000 0.729 622 K HN 0.319 nan 8.250 nan 0.000 0.451 623 D N -0.644 119.801 120.400 0.074 0.000 2.340 623 D HA -0.001 4.633 4.640 -0.010 0.000 0.220 623 D C -0.220 176.160 176.300 0.133 0.000 1.039 623 D CA 0.443 54.498 54.000 0.092 0.000 0.866 623 D CB 0.169 41.014 40.800 0.074 0.000 0.913 623 D HN 0.189 nan 8.370 nan 0.000 0.523 624 N N 0.114 118.926 118.700 0.186 0.000 2.635 624 N HA 0.048 4.783 4.740 -0.010 0.000 0.252 624 N C -2.668 173.006 175.510 0.274 0.000 1.589 624 N CA -0.872 52.305 53.050 0.212 0.000 0.828 624 N CB 0.828 39.464 38.487 0.248 0.000 1.403 624 N HN -0.238 nan 8.380 nan 0.000 0.518 625 P HA 0.033 nan 4.420 nan 0.000 0.271 625 P C -0.340 177.050 177.300 0.150 0.000 1.601 625 P CA 0.152 63.408 63.100 0.260 0.000 0.856 625 P CB -0.618 31.194 31.700 0.186 0.000 1.820 626 N N -0.392 118.464 118.700 0.260 0.000 2.336 626 N HA 0.042 4.776 4.740 -0.010 0.000 0.189 626 N C 0.362 176.139 175.510 0.445 0.000 1.113 626 N CA -0.049 53.208 53.050 0.345 0.000 0.858 626 N CB -0.022 38.647 38.487 0.304 0.000 0.970 626 N HN 0.284 nan 8.380 nan 0.000 0.471 627 M N 0.402 120.212 119.600 0.351 0.000 2.307 627 M HA 0.317 4.791 4.480 -0.010 0.000 0.279 627 M C -2.177 174.274 176.300 0.252 0.000 1.080 627 M CA -0.272 55.213 55.300 0.308 0.000 0.964 627 M CB 1.750 34.570 32.600 0.366 0.000 1.825 627 M HN -0.169 nan 8.290 nan 0.000 0.489 628 M N 5.555 125.237 119.600 0.138 0.000 2.167 628 M HA 0.504 4.978 4.480 -0.010 0.000 0.333 628 M C -1.020 175.340 176.300 0.101 0.000 1.030 628 M CA -0.409 54.973 55.300 0.136 0.000 0.963 628 M CB 2.167 34.767 32.600 -0.000 0.000 1.589 628 M HN 0.801 nan 8.290 nan 0.000 0.431 629 M N 2.907 122.586 119.600 0.131 0.000 2.456 629 M HA 0.763 5.237 4.480 -0.010 0.000 0.324 629 M C -1.452 174.890 176.300 0.069 0.000 1.124 629 M CA -0.408 54.926 55.300 0.055 0.000 0.959 629 M CB 1.829 34.420 32.600 -0.016 0.000 1.692 629 M HN 0.774 nan 8.290 nan 0.000 0.444 630 A N 6.034 128.885 122.820 0.051 0.000 2.311 630 A HA 0.682 4.996 4.320 -0.010 0.000 0.306 630 A C -1.215 176.417 177.584 0.080 0.000 1.189 630 A CA -0.706 51.398 52.037 0.112 0.000 0.791 630 A CB 0.714 19.816 19.000 0.171 0.000 1.172 630 A HN 0.727 nan 8.150 nan 0.000 0.481 631 I N 3.617 124.240 120.570 0.089 0.000 2.354 631 I HA 0.290 4.454 4.170 -0.010 0.000 0.286 631 I C -0.314 175.743 176.117 -0.100 0.000 1.007 631 I CA -0.369 60.923 61.300 -0.013 0.000 1.167 631 I CB 1.191 39.178 38.000 -0.022 0.000 1.320 631 I HN 0.724 nan 8.210 nan 0.000 0.458 632 N N 7.102 125.639 118.700 -0.271 0.000 2.407 632 N HA 0.504 5.238 4.740 -0.010 0.000 0.277 632 N C -1.601 173.740 175.510 -0.281 0.000 0.995 632 N CA -0.163 52.549 53.050 -0.563 0.000 0.903 632 N CB 2.218 40.085 38.487 -1.035 0.000 1.218 632 N HN 0.252 nan 8.380 nan 0.000 0.487 633 V N 2.728 122.528 119.914 -0.190 0.000 2.789 633 V HA 0.423 4.538 4.120 -0.010 0.000 0.311 633 V C -0.012 176.072 176.094 -0.017 0.000 1.073 633 V CA -0.979 61.314 62.300 -0.011 0.000 0.921 633 V CB 2.105 34.007 31.823 0.132 0.000 1.009 633 V HN 0.601 nan 8.190 nan 0.000 0.426 634 K N 2.237 122.654 120.400 0.028 0.000 2.123 634 K HA 0.395 4.709 4.320 -0.010 0.000 0.259 634 K C -0.604 175.937 176.600 -0.099 0.000 0.960 634 K CA -0.250 55.973 56.287 -0.107 0.000 0.872 634 K CB 0.840 33.105 32.500 -0.391 0.000 1.079 634 K HN 0.825 nan 8.250 nan 0.000 0.440 635 D N 2.477 122.806 120.400 -0.118 0.000 2.760 635 D HA -0.109 4.525 4.640 -0.010 0.000 0.244 635 D C 0.497 176.728 176.300 -0.115 0.000 1.096 635 D CA 0.936 54.871 54.000 -0.108 0.000 0.716 635 D CB -1.287 39.445 40.800 -0.114 0.000 1.075 635 D HN 0.425 nan 8.370 nan 0.000 0.434 636 V N -1.652 118.212 119.914 -0.083 0.000 3.621 636 V HA -0.068 4.046 4.120 -0.010 0.000 0.285 636 V C 2.354 178.410 176.094 -0.063 0.000 1.346 636 V CA 0.547 62.790 62.300 -0.095 0.000 1.104 636 V CB 0.631 32.460 31.823 0.009 0.000 0.913 636 V HN 0.241 nan 8.190 nan 0.000 0.432 637 Q N 1.344 121.115 119.800 -0.048 0.000 2.156 637 Q HA -0.293 4.041 4.340 -0.010 0.000 0.211 637 Q C 0.976 176.962 176.000 -0.022 0.000 0.995 637 Q CA 2.533 58.322 55.803 -0.022 0.000 0.877 637 Q CB -0.762 27.964 28.738 -0.021 0.000 0.920 637 Q HN 0.673 nan 8.270 nan 0.000 0.416 638 D N 0.283 120.652 120.400 -0.053 0.000 2.369 638 D HA 0.108 4.742 4.640 -0.010 0.000 0.211 638 D C 0.642 176.901 176.300 -0.067 0.000 1.077 638 D CA 0.133 54.105 54.000 -0.047 0.000 0.842 638 D CB 0.309 41.078 40.800 -0.051 0.000 0.947 638 D HN 0.368 nan 8.370 nan 0.000 0.509 639 K N 0.210 120.542 120.400 -0.113 0.000 2.410 639 K HA 0.258 4.573 4.320 -0.010 0.000 0.200 639 K C 0.801 177.407 176.600 0.009 0.000 1.023 639 K CA 0.048 56.247 56.287 -0.148 0.000 1.149 639 K CB 1.004 33.201 32.500 -0.505 0.000 0.859 639 K HN 0.040 nan 8.250 nan 0.000 0.514 640 G N 1.909 110.729 108.800 0.034 0.000 2.132 640 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.228 640 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.228 640 G C 0.344 175.305 174.900 0.102 0.000 1.000 640 G CA 0.150 45.300 45.100 0.083 0.000 0.693 640 G HN 0.267 nan 8.290 nan 0.000 0.515 641 M N -2.004 117.639 119.600 0.072 0.000 7.319 641 M HA -0.370 4.104 4.480 -0.010 0.000 0.116 641 M C 2.185 178.565 176.300 0.133 0.000 0.480 641 M CA 2.077 57.422 55.300 0.075 0.000 1.311 641 M CB -1.823 30.795 32.600 0.030 0.000 0.421 641 M HN 1.397 nan 8.290 nan 0.000 0.290 642 A N -0.349 122.553 122.820 0.138 0.000 2.084 642 A HA -0.115 4.200 4.320 -0.010 0.000 0.221 642 A C 2.006 179.664 177.584 0.124 0.000 1.161 642 A CA 2.585 54.721 52.037 0.165 0.000 0.653 642 A CB -0.731 18.382 19.000 0.190 0.000 0.802 642 A HN 0.677 nan 8.150 nan 0.000 0.457 643 S N -1.827 113.981 115.700 0.180 0.000 2.400 643 S HA -0.191 4.273 4.470 -0.010 0.000 0.232 643 S C 1.723 176.365 174.600 0.069 0.000 1.025 643 S CA 1.494 59.782 58.200 0.147 0.000 0.993 643 S CB -0.494 62.837 63.200 0.219 0.000 0.808 643 S HN 0.766 nan 8.310 nan 0.000 0.478 644 Y N 3.122 123.418 120.300 -0.007 0.000 2.145 644 Y HA -0.122 4.422 4.550 -0.010 0.000 0.286 644 Y C 2.015 177.877 175.900 -0.063 0.000 1.145 644 Y CA 1.448 59.531 58.100 -0.030 0.000 1.148 644 Y CB -0.717 37.733 38.460 -0.017 0.000 0.981 644 Y HN 0.291 nan 8.280 nan 0.000 0.507 645 N N 0.154 118.809 118.700 -0.076 0.000 2.149 645 N HA -0.202 4.532 4.740 -0.010 0.000 0.188 645 N C 1.935 177.273 175.510 -0.287 0.000 1.019 645 N CA 1.218 54.180 53.050 -0.148 0.000 0.857 645 N CB -0.335 38.196 38.487 0.073 0.000 0.997 645 N HN 0.480 nan 8.380 nan 0.000 0.426 646 A N 1.788 124.351 122.820 -0.428 0.000 1.930 646 A HA -0.108 4.206 4.320 -0.010 0.000 0.217 646 A C 2.189 179.493 177.584 -0.465 0.000 1.175 646 A CA 1.087 52.627 52.037 -0.828 0.000 0.627 646 A CB -0.232 18.198 19.000 -0.950 0.000 0.815 646 A HN 0.159 nan 8.150 nan 0.000 0.443 647 K N -0.472 119.742 120.400 -0.310 0.000 2.026 647 K HA -0.043 4.272 4.320 -0.010 0.000 0.208 647 K C 1.847 178.298 176.600 -0.248 0.000 1.048 647 K CA 1.399 57.552 56.287 -0.222 0.000 0.929 647 K CB -0.350 32.055 32.500 -0.159 0.000 0.713 647 K HN 0.528 nan 8.250 nan 0.000 0.439 648 I N 0.933 121.290 120.570 -0.354 0.000 2.208 648 I HA -0.325 3.839 4.170 -0.010 0.000 0.245 648 I C 2.224 178.200 176.117 -0.235 0.000 1.097 648 I CA 1.200 62.307 61.300 -0.321 0.000 1.363 648 I CB -0.208 37.549 38.000 -0.406 0.000 1.051 648 I HN 0.103 nan 8.210 nan 0.000 0.413 649 S N 0.639 116.199 115.700 -0.234 0.000 2.356 649 S HA -0.139 4.325 4.470 -0.010 0.000 0.223 649 S C 2.120 176.680 174.600 -0.065 0.000 1.032 649 S CA 1.381 59.475 58.200 -0.177 0.000 1.005 649 S CB -0.787 62.343 63.200 -0.116 0.000 0.867 649 S HN 0.653 nan 8.310 nan 0.000 0.449 650 G N 1.632 110.399 108.800 -0.054 0.000 2.442 650 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.219 650 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.219 650 G C 1.392 176.313 174.900 0.034 0.000 1.141 650 G CA 0.735 45.849 45.100 0.024 0.000 0.763 650 G HN 0.447 nan 8.290 nan 0.000 0.554 651 K N -0.210 120.163 120.400 -0.045 0.000 2.217 651 K HA 0.103 4.417 4.320 -0.010 0.000 0.202 651 K C 2.512 179.080 176.600 -0.053 0.000 1.051 651 K CA 0.464 56.728 56.287 -0.038 0.000 0.952 651 K CB -0.034 32.423 32.500 -0.070 0.000 0.736 651 K HN 0.208 nan 8.250 nan 0.000 0.453 652 V N 0.625 120.458 119.914 -0.135 0.000 2.307 652 V HA -0.245 3.869 4.120 -0.010 0.000 0.245 652 V C 1.788 177.784 176.094 -0.163 0.000 1.045 652 V CA 1.624 63.800 62.300 -0.207 0.000 1.024 652 V CB -0.499 31.110 31.823 -0.358 0.000 0.651 652 V HN 0.257 nan 8.190 nan 0.000 0.449 653 Y N 0.330 120.602 120.300 -0.046 0.000 2.181 653 Y HA -0.237 4.307 4.550 -0.010 0.000 0.288 653 Y C 2.607 178.559 175.900 0.087 0.000 1.146 653 Y CA 1.546 59.632 58.100 -0.024 0.000 1.164 653 Y CB -0.309 38.061 38.460 -0.150 0.000 0.982 653 Y HN 0.289 nan 8.280 nan 0.000 0.515 654 D N 0.141 120.684 120.400 0.238 0.000 2.123 654 D HA -0.211 4.424 4.640 -0.010 0.000 0.196 654 D C 1.918 178.265 176.300 0.078 0.000 0.992 654 D CA 1.474 55.569 54.000 0.158 0.000 0.833 654 D CB -0.301 40.564 40.800 0.109 0.000 0.954 654 D HN 0.475 nan 8.370 nan 0.000 0.455 655 E N 0.070 120.306 120.200 0.059 0.000 2.047 655 E HA -0.096 4.248 4.350 -0.010 0.000 0.191 655 E C 2.256 178.896 176.600 0.066 0.000 0.987 655 E CA 0.514 56.934 56.400 0.033 0.000 0.799 655 E CB 0.011 29.708 29.700 -0.005 0.000 0.752 655 E HN 0.209 nan 8.360 nan 0.000 0.449 656 L N -0.474 120.816 121.223 0.113 0.000 2.291 656 L HA -0.091 4.243 4.340 -0.010 0.000 0.214 656 L C 1.258 178.306 176.870 0.297 0.000 1.120 656 L CA 0.530 55.475 54.840 0.175 0.000 0.799 656 L CB 0.017 42.107 42.059 0.052 0.000 0.925 656 L HN 0.202 nan 8.230 nan 0.000 0.446 657 Y N -0.561 119.757 120.300 0.030 0.000 2.507 657 Y HA 0.148 4.692 4.550 -0.010 0.000 0.254 657 Y C 0.602 176.366 175.900 -0.227 0.000 1.171 657 Y CA -1.139 56.911 58.100 -0.083 0.000 1.238 657 Y CB -0.127 38.222 38.460 -0.185 0.000 1.148 657 Y HN 0.119 nan 8.280 nan 0.000 0.525 658 E N 0.778 120.972 120.200 -0.009 0.000 2.269 658 E HA -0.358 3.987 4.350 -0.010 0.000 0.223 658 E C -0.396 176.116 176.600 -0.146 0.000 1.244 658 E CA 0.665 57.029 56.400 -0.059 0.000 0.713 658 E CB -1.612 28.061 29.700 -0.045 0.000 1.178 658 E HN 0.643 nan 8.360 nan 0.000 0.370 659 N N -2.173 116.383 118.700 -0.239 0.000 2.708 659 N HA -0.290 4.444 4.740 -0.010 0.000 0.251 659 N C 0.646 175.823 175.510 -0.556 0.000 1.123 659 N CA 1.834 54.691 53.050 -0.322 0.000 0.739 659 N CB -1.223 37.215 38.487 -0.080 0.000 1.113 659 N HN 0.745 nan 8.380 nan 0.000 0.561 660 G N -1.783 106.532 108.800 -0.809 0.000 2.211 660 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.201 660 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.201 660 G C 0.632 175.449 174.900 -0.139 0.000 0.997 660 G CA 0.170 44.989 45.100 -0.469 0.000 0.652 660 G HN 0.350 nan 8.290 nan 0.000 0.500 661 N N 0.977 119.602 118.700 -0.125 0.000 2.515 661 N HA 0.110 4.844 4.740 -0.010 0.000 0.185 661 N C 0.895 176.372 175.510 -0.056 0.000 1.109 661 N CA 1.543 54.557 53.050 -0.061 0.000 0.903 661 N CB 0.127 38.584 38.487 -0.049 0.000 0.969 661 N HN 0.905 nan 8.380 nan 0.000 0.450 662 K N -1.100 119.252 120.400 -0.080 0.000 2.556 662 K HA 0.508 4.822 4.320 -0.010 0.000 0.289 662 K C -1.539 174.945 176.600 -0.193 0.000 1.040 662 K CA -0.906 55.321 56.287 -0.100 0.000 0.894 662 K CB 1.216 33.661 32.500 -0.091 0.000 1.547 662 K HN -0.415 nan 8.250 nan 0.000 0.417 663 K N 1.250 121.489 120.400 -0.268 0.000 2.376 663 K HA 0.270 4.585 4.320 -0.010 0.000 0.257 663 K C -1.568 174.740 176.600 -0.487 0.000 0.939 663 K CA -0.685 55.285 56.287 -0.529 0.000 0.809 663 K CB 0.879 33.226 32.500 -0.254 0.000 1.121 663 K HN 0.573 nan 8.250 nan 0.000 0.425 664 Y N 1.835 121.611 120.300 -0.873 0.000 2.805 664 Y HA -0.003 4.542 4.550 -0.010 0.000 0.337 664 Y C -0.227 175.576 175.900 -0.162 0.000 1.252 664 Y CA 0.578 58.479 58.100 -0.330 0.000 1.515 664 Y CB 0.567 38.983 38.460 -0.073 0.000 1.305 664 Y HN 0.612 nan 8.280 nan 0.000 0.600 665 D N 6.338 126.226 120.400 -0.853 0.000 2.686 665 D HA 0.111 4.746 4.640 -0.010 0.000 0.249 665 D C 0.582 176.391 176.300 -0.819 0.000 1.260 665 D CA -0.437 53.133 54.000 -0.717 0.000 0.910 665 D CB 0.608 41.211 40.800 -0.328 0.000 1.323 665 D HN 0.621 nan 8.370 nan 0.000 0.561 666 I N 0.095 120.187 120.570 -0.796 0.000 2.423 666 I HA -0.030 4.134 4.170 -0.010 0.000 0.254 666 I C 0.110 176.092 176.117 -0.224 0.000 1.151 666 I CA 1.121 62.176 61.300 -0.408 0.000 1.421 666 I CB 0.147 37.981 38.000 -0.276 0.000 1.079 666 I HN 0.109 nan 8.210 nan 0.000 0.431 667 D N 1.579 121.847 120.400 -0.221 0.000 2.427 667 D HA 0.136 4.771 4.640 -0.010 0.000 0.224 667 D C 0.444 176.678 176.300 -0.111 0.000 1.157 667 D CA 0.159 54.074 54.000 -0.141 0.000 0.828 667 D CB 0.258 40.983 40.800 -0.126 0.000 0.974 667 D HN 0.654 nan 8.370 nan 0.000 0.498 668 E N 0.000 120.128 120.200 -0.119 0.000 2.725 668 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 668 E CA 0.000 56.352 56.400 -0.081 0.000 0.976 668 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 668 E HN 0.000 nan 8.360 nan 0.000 0.440