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 1vqq_1_B DATA FIRST_RESID 27 DATA SEQUENCE DKEINNTIDA IEDKNFKQVY KDSSYISKSD NGEVEMTERP IKIYNSLGVK DATA SEQUENCE DINIQDRKIK KXXXXXXRVD 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 YRVTIVDDXS NTIAHTLIEK KKKDGKDIQL DATA SEQUENCE TIDAKVQKSI YNNMKNDYGS GTAIHPQTGE LLALVSTPSY DVYPFMYGMS DATA SEQUENCE NEEYNKLTED KKEPLLNKFQ ITTSPGSTQK ILTAMIGLNN KTLDDKTSYK DATA SEQUENCE IDGKGWQKDK SWGGYNVTRY EVVNGNIDLK QAIESSDNIF FARVALELGS DATA SEQUENCE KKFEKGMKKL GVGEDIPSDY PFYNAQIXXX XLDNEILLAD SGYGQGEILI DATA SEQUENCE NPVQILSIYS ALENNGNINA PHLLKDTKNK VWKKNIISKE NINLLTDGMQ DATA SEQUENCE QVVNKTHKED IYRSYANLIG KSGTAELKXX 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 0.000 176.243 176.300 -0.094 0.000 2.045 27 D CA 0.000 53.937 54.000 -0.105 0.000 0.868 27 D CB 0.000 40.687 40.800 -0.189 0.000 0.688 28 K N 1.441 121.816 120.400 -0.042 0.000 2.211 28 K HA -0.128 4.191 4.320 -0.002 0.000 0.203 28 K C 1.569 178.151 176.600 -0.030 0.000 1.050 28 K CA 1.367 57.634 56.287 -0.032 0.000 0.945 28 K CB 0.330 32.824 32.500 -0.011 0.000 0.732 28 K HN 0.606 nan 8.250 nan 0.000 0.451 29 E N 0.532 120.723 120.200 -0.016 0.000 2.047 29 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 29 E C 2.023 178.596 176.600 -0.045 0.000 0.987 29 E CA 1.067 57.471 56.400 0.007 0.000 0.799 29 E CB -0.487 29.255 29.700 0.070 0.000 0.752 29 E HN 0.249 nan 8.360 nan 0.000 0.449 30 I N 2.087 122.548 120.570 -0.182 0.000 2.118 30 I HA -0.298 3.871 4.170 -0.002 0.000 0.241 30 I C 2.235 178.251 176.117 -0.168 0.000 1.070 30 I CA 1.377 62.445 61.300 -0.387 0.000 1.327 30 I CB -0.591 36.981 38.000 -0.712 0.000 1.034 30 I HN 0.199 nan 8.210 nan 0.000 0.405 31 N N 1.005 119.630 118.700 -0.126 0.000 2.205 31 N HA -0.183 4.556 4.740 -0.002 0.000 0.186 31 N C 1.458 176.952 175.510 -0.027 0.000 1.015 31 N CA 1.385 54.399 53.050 -0.061 0.000 0.862 31 N CB -0.644 37.811 38.487 -0.053 0.000 0.986 31 N HN 0.535 nan 8.380 nan 0.000 0.429 32 N N -0.182 118.507 118.700 -0.019 0.000 2.244 32 N HA -0.063 4.676 4.740 -0.002 0.000 0.183 32 N C 1.275 176.797 175.510 0.021 0.000 1.016 32 N CA 1.075 54.126 53.050 0.003 0.000 0.866 32 N CB 0.051 38.545 38.487 0.012 0.000 0.980 32 N HN 0.182 nan 8.380 nan 0.000 0.430 33 T N 1.436 116.020 114.554 0.049 0.000 2.770 33 T HA 0.049 4.399 4.350 -0.002 0.000 0.263 33 T C 1.988 176.709 174.700 0.034 0.000 1.039 33 T CA 0.558 62.714 62.100 0.092 0.000 1.142 33 T CB -0.016 69.001 68.868 0.249 0.000 0.868 33 T HN 0.159 nan 8.240 nan 0.000 0.435 34 I N 1.281 121.864 120.570 0.022 0.000 2.394 34 I HA -0.148 4.021 4.170 -0.002 0.000 0.251 34 I C 2.156 178.245 176.117 -0.048 0.000 1.136 34 I CA 1.089 62.356 61.300 -0.054 0.000 1.425 34 I CB -0.386 37.618 38.000 0.008 0.000 1.079 34 I HN 0.141 nan 8.210 nan 0.000 0.425 35 D N 1.201 121.588 120.400 -0.022 0.000 2.144 35 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 35 D C 2.260 178.547 176.300 -0.022 0.000 0.978 35 D CA 1.400 55.388 54.000 -0.021 0.000 0.833 35 D CB -0.006 40.786 40.800 -0.013 0.000 0.961 35 D HN 0.309 nan 8.370 nan 0.000 0.470 36 A N 0.463 123.274 122.820 -0.015 0.000 1.969 36 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 36 A C 2.336 179.907 177.584 -0.023 0.000 1.169 36 A CA 0.704 52.731 52.037 -0.018 0.000 0.635 36 A CB -0.581 18.422 19.000 0.005 0.000 0.810 36 A HN 0.202 nan 8.150 nan 0.000 0.445 37 I N -0.451 120.109 120.570 -0.016 0.000 2.179 37 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 37 I C 2.481 178.626 176.117 0.047 0.000 1.088 37 I CA 1.593 62.907 61.300 0.024 0.000 1.357 37 I CB -0.456 37.491 38.000 -0.088 0.000 1.051 37 I HN 0.422 nan 8.210 nan 0.000 0.409 38 E N 0.686 120.879 120.200 -0.012 0.000 2.077 38 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 38 E C 1.375 177.981 176.600 0.011 0.000 0.989 38 E CA 1.231 57.633 56.400 0.003 0.000 0.800 38 E CB -0.086 29.602 29.700 -0.020 0.000 0.746 38 E HN 0.485 nan 8.360 nan 0.000 0.452 39 D N 0.243 120.629 120.400 -0.023 0.000 2.363 39 D HA -0.048 4.591 4.640 -0.002 0.000 0.220 39 D C 0.094 176.325 176.300 -0.114 0.000 0.994 39 D CA 0.446 54.416 54.000 -0.050 0.000 0.890 39 D CB 0.178 40.945 40.800 -0.055 0.000 0.906 39 D HN 0.111 nan 8.370 nan 0.000 0.530 40 K N 0.048 120.358 120.400 -0.150 0.000 3.160 40 K HA -0.185 4.134 4.320 -0.002 0.000 0.280 40 K C 0.095 176.147 176.600 -0.913 0.000 1.154 40 K CA 0.246 56.235 56.287 -0.498 0.000 0.822 40 K CB -1.896 30.473 32.500 -0.217 0.000 1.239 40 K HN 0.007 nan 8.250 nan 0.000 0.489 41 N N 1.151 119.572 118.700 -0.465 0.000 2.968 41 N HA 0.140 4.879 4.740 -0.002 0.000 0.271 41 N C 0.437 175.807 175.510 -0.234 0.000 1.174 41 N CA -0.241 52.619 53.050 -0.315 0.000 1.096 41 N CB -0.217 38.194 38.487 -0.126 0.000 1.403 41 N HN 0.176 nan 8.380 nan 0.000 0.522 42 F N 1.183 121.161 119.950 0.047 0.000 2.161 42 F HA -0.151 4.375 4.527 -0.001 0.000 0.300 42 F C 2.146 177.968 175.800 0.037 0.000 1.089 42 F CA 0.658 58.678 58.000 0.033 0.000 1.282 42 F CB 0.117 39.106 39.000 -0.018 0.000 1.010 42 F HN 0.225 nan 8.300 nan 0.000 0.485 43 K N 0.340 120.845 120.400 0.175 0.000 2.097 43 K HA -0.211 4.108 4.320 -0.002 0.000 0.206 43 K C 2.018 178.715 176.600 0.162 0.000 1.049 43 K CA 1.204 57.583 56.287 0.153 0.000 0.933 43 K CB -0.604 31.951 32.500 0.092 0.000 0.717 43 K HN 0.259 nan 8.250 nan 0.000 0.442 44 Q N 0.909 120.767 119.800 0.097 0.000 2.079 44 Q HA -0.062 4.277 4.340 -0.002 0.000 0.200 44 Q C 2.010 178.063 176.000 0.088 0.000 0.974 44 Q CA 1.167 57.014 55.803 0.072 0.000 0.840 44 Q CB -0.184 28.575 28.738 0.035 0.000 0.898 44 Q HN 0.029 nan 8.270 nan 0.000 0.430 45 V N 0.252 120.239 119.914 0.122 0.000 2.343 45 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 45 V C 1.981 178.149 176.094 0.122 0.000 1.051 45 V CA 2.025 64.410 62.300 0.143 0.000 1.036 45 V CB -0.839 31.122 31.823 0.230 0.000 0.654 45 V HN 0.495 nan 8.190 nan 0.000 0.451 46 Y N 1.496 121.785 120.300 -0.018 0.000 2.128 46 Y HA -0.236 4.313 4.550 -0.002 0.000 0.284 46 Y C 2.483 178.345 175.900 -0.063 0.000 1.154 46 Y CA 1.758 59.788 58.100 -0.116 0.000 1.149 46 Y CB -0.265 38.111 38.460 -0.141 0.000 0.976 46 Y HN 0.061 nan 8.280 nan 0.000 0.505 47 K N 0.220 120.534 120.400 -0.144 0.000 2.147 47 K HA -0.130 4.189 4.320 -0.002 0.000 0.205 47 K C 1.182 177.704 176.600 -0.130 0.000 1.049 47 K CA 1.474 57.638 56.287 -0.207 0.000 0.936 47 K CB -0.539 31.935 32.500 -0.043 0.000 0.722 47 K HN 0.472 nan 8.250 nan 0.000 0.446 48 D N 0.572 120.950 120.400 -0.037 0.000 2.336 48 D HA 0.021 4.660 4.640 -0.002 0.000 0.229 48 D C -0.001 176.319 176.300 0.034 0.000 1.061 48 D CA 0.238 54.257 54.000 0.031 0.000 0.875 48 D CB 0.248 41.105 40.800 0.095 0.000 0.904 48 D HN -0.091 nan 8.370 nan 0.000 0.525 49 S N 0.064 115.733 115.700 -0.052 0.000 2.616 49 S HA 0.302 4.771 4.470 -0.002 0.000 0.277 49 S C 0.460 175.043 174.600 -0.029 0.000 1.234 49 S CA -0.819 57.364 58.200 -0.029 0.000 1.028 49 S CB 1.597 64.767 63.200 -0.050 0.000 0.988 49 S HN 0.249 nan 8.310 nan 0.000 0.522 50 S N 1.513 117.233 115.700 0.034 0.000 2.566 50 S HA 0.005 4.474 4.470 -0.002 0.000 0.280 50 S C 0.830 175.462 174.600 0.054 0.000 1.343 50 S CA -0.229 58.015 58.200 0.073 0.000 1.036 50 S CB -0.109 63.152 63.200 0.102 0.000 0.866 50 S HN 0.744 nan 8.310 nan 0.000 0.526 51 Y N 2.722 123.008 120.300 -0.023 0.000 2.165 51 Y HA -0.137 4.413 4.550 -0.002 0.000 0.286 51 Y C 1.786 177.680 175.900 -0.010 0.000 1.155 51 Y CA 1.904 59.984 58.100 -0.033 0.000 1.164 51 Y CB -0.331 38.116 38.460 -0.022 0.000 0.978 51 Y HN 0.732 nan 8.280 nan 0.000 0.513 52 I N -0.342 120.352 120.570 0.208 0.000 2.252 52 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 52 I C 2.588 178.737 176.117 0.054 0.000 1.102 52 I CA 1.507 62.889 61.300 0.136 0.000 1.385 52 I CB -0.586 37.508 38.000 0.156 0.000 1.064 52 I HN 0.349 nan 8.210 nan 0.000 0.414 53 S N 1.664 117.404 115.700 0.066 0.000 2.387 53 S HA -0.157 4.312 4.470 -0.002 0.000 0.226 53 S C 1.964 176.579 174.600 0.024 0.000 1.026 53 S CA 0.740 58.997 58.200 0.096 0.000 0.972 53 S CB -0.404 62.900 63.200 0.173 0.000 0.814 53 S HN 0.487 nan 8.310 nan 0.000 0.477 54 K N 1.183 121.542 120.400 -0.068 0.000 2.097 54 K HA 0.023 4.342 4.320 -0.002 0.000 0.205 54 K C 2.315 178.856 176.600 -0.098 0.000 1.050 54 K CA 1.453 57.677 56.287 -0.104 0.000 0.938 54 K CB -0.721 31.635 32.500 -0.239 0.000 0.718 54 K HN 0.376 nan 8.250 nan 0.000 0.442 55 S N 1.450 117.048 115.700 -0.170 0.000 2.368 55 S HA -0.145 4.324 4.470 -0.002 0.000 0.224 55 S C 1.535 176.102 174.600 -0.056 0.000 1.029 55 S CA 1.416 59.521 58.200 -0.158 0.000 0.988 55 S CB -0.287 62.778 63.200 -0.224 0.000 0.838 55 S HN 0.292 nan 8.310 nan 0.000 0.462 56 D N 1.362 121.755 120.400 -0.011 0.000 2.097 56 D HA -0.041 4.598 4.640 -0.002 0.000 0.195 56 D C 1.869 178.192 176.300 0.038 0.000 0.989 56 D CA 1.037 55.057 54.000 0.034 0.000 0.827 56 D CB -0.426 40.420 40.800 0.077 0.000 0.966 56 D HN 0.503 nan 8.370 nan 0.000 0.456 57 N N -0.041 118.673 118.700 0.024 0.000 2.387 57 N HA 0.096 4.835 4.740 -0.002 0.000 0.176 57 N C 1.156 176.607 175.510 -0.099 0.000 1.022 57 N CA 1.006 54.053 53.050 -0.006 0.000 0.883 57 N CB 0.885 39.345 38.487 -0.045 0.000 1.019 57 N HN 0.194 nan 8.380 nan 0.000 0.435 58 G N 1.491 110.217 108.800 -0.124 0.000 2.705 58 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.686 58 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.686 58 G C 0.242 174.977 174.900 -0.274 0.000 1.285 58 G CA -0.033 44.983 45.100 -0.140 0.000 0.800 58 G HN 0.238 nan 8.290 nan 0.000 0.611 59 E N -0.341 119.641 120.200 -0.364 0.000 2.153 59 E HA -0.081 4.268 4.350 -0.002 0.000 0.194 59 E C 2.582 178.868 176.600 -0.523 0.000 0.988 59 E CA 1.668 57.618 56.400 -0.751 0.000 0.811 59 E CB -0.048 29.107 29.700 -0.908 0.000 0.746 59 E HN 0.495 nan 8.360 nan 0.000 0.466 60 V N 0.938 120.653 119.914 -0.331 0.000 2.295 60 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 60 V C 2.361 178.304 176.094 -0.251 0.000 1.049 60 V CA 2.175 64.327 62.300 -0.247 0.000 1.024 60 V CB -0.546 31.182 31.823 -0.159 0.000 0.648 60 V HN 0.278 nan 8.190 nan 0.000 0.447 61 E N -0.021 120.036 120.200 -0.238 0.000 2.150 61 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 61 E C 2.006 178.392 176.600 -0.358 0.000 0.985 61 E CA 1.554 57.834 56.400 -0.201 0.000 0.814 61 E CB -0.231 29.406 29.700 -0.105 0.000 0.752 61 E HN 0.592 nan 8.360 nan 0.000 0.466 62 M N -1.029 118.218 119.600 -0.589 0.000 2.476 62 M HA 0.052 4.531 4.480 -0.002 0.000 0.262 62 M C 1.606 177.620 176.300 -0.475 0.000 1.111 62 M CA 1.472 56.276 55.300 -0.827 0.000 1.127 62 M CB 0.484 32.392 32.600 -1.154 0.000 1.376 62 M HN 0.221 nan 8.290 nan 0.000 0.465 63 T N -4.002 110.301 114.554 -0.419 0.000 2.954 63 T HA 0.231 4.580 4.350 -0.002 0.000 0.252 63 T C 1.367 175.892 174.700 -0.291 0.000 0.983 63 T CA -0.132 61.798 62.100 -0.283 0.000 0.941 63 T CB 0.230 68.973 68.868 -0.209 0.000 1.141 63 T HN 0.233 nan 8.240 nan 0.000 0.500 64 E N 0.962 120.993 120.200 -0.282 0.000 2.162 64 E HA 0.238 4.587 4.350 -0.002 0.000 0.193 64 E C 2.305 178.763 176.600 -0.237 0.000 0.953 64 E CA -0.113 56.163 56.400 -0.206 0.000 0.849 64 E CB 0.130 29.742 29.700 -0.148 0.000 0.810 64 E HN 0.262 nan 8.360 nan 0.000 0.470 65 R N 1.116 121.475 120.500 -0.236 0.000 2.105 65 R HA -0.091 4.248 4.340 -0.002 0.000 0.239 65 R C -0.774 175.351 176.300 -0.293 0.000 1.135 65 R CA 1.347 57.334 56.100 -0.188 0.000 0.967 65 R CB -0.687 29.553 30.300 -0.099 0.000 0.861 65 R HN 0.053 nan 8.270 nan 0.000 0.442 66 P HA -0.124 nan 4.420 nan 0.000 0.218 66 P C 1.033 177.870 177.300 -0.771 0.000 1.149 66 P CA 1.246 63.822 63.100 -0.873 0.000 0.817 66 P CB -0.004 30.752 31.700 -1.573 0.000 0.785 67 I N -0.550 119.701 120.570 -0.532 0.000 2.226 67 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 67 I C 2.170 178.279 176.117 -0.013 0.000 1.100 67 I CA 1.639 62.892 61.300 -0.079 0.000 1.374 67 I CB -0.493 37.529 38.000 0.037 0.000 1.057 67 I HN -0.036 nan 8.210 nan 0.000 0.413 68 K N 0.817 121.179 120.400 -0.064 0.000 2.026 68 K HA -0.127 4.193 4.320 -0.002 0.000 0.208 68 K C 2.103 178.724 176.600 0.034 0.000 1.048 68 K CA 1.423 57.707 56.287 -0.005 0.000 0.929 68 K CB -0.219 32.267 32.500 -0.024 0.000 0.713 68 K HN 0.261 nan 8.250 nan 0.000 0.439 69 I N 0.280 120.852 120.570 0.002 0.000 2.163 69 I HA -0.310 3.859 4.170 -0.002 0.000 0.243 69 I C 2.180 178.450 176.117 0.255 0.000 1.085 69 I CA 1.569 62.922 61.300 0.089 0.000 1.347 69 I CB -0.359 37.673 38.000 0.053 0.000 1.044 69 I HN 0.230 nan 8.210 nan 0.000 0.408 70 Y N 0.435 120.782 120.300 0.080 0.000 2.293 70 Y HA -0.217 4.332 4.550 -0.002 0.000 0.291 70 Y C 2.499 178.460 175.900 0.101 0.000 1.137 70 Y CA 0.218 58.387 58.100 0.116 0.000 1.202 70 Y CB -0.235 38.337 38.460 0.187 0.000 0.990 70 Y HN 0.292 nan 8.280 nan 0.000 0.537 71 N N 0.037 118.887 118.700 0.249 0.000 2.135 71 N HA -0.150 4.589 4.740 -0.002 0.000 0.186 71 N C 2.037 177.627 175.510 0.132 0.000 1.027 71 N CA 1.628 54.774 53.050 0.160 0.000 0.849 71 N CB -0.563 37.995 38.487 0.118 0.000 1.002 71 N HN 0.273 nan 8.380 nan 0.000 0.425 72 S N 0.100 115.877 115.700 0.129 0.000 2.447 72 S HA 0.019 4.488 4.470 -0.002 0.000 0.233 72 S C 1.905 176.607 174.600 0.169 0.000 1.006 72 S CA 0.581 58.851 58.200 0.117 0.000 0.957 72 S CB -0.303 62.947 63.200 0.084 0.000 0.773 72 S HN 0.236 nan 8.310 nan 0.000 0.507 73 L N 0.355 121.689 121.223 0.184 0.000 2.354 73 L HA 0.330 4.669 4.340 -0.002 0.000 0.212 73 L C 1.741 178.726 176.870 0.192 0.000 1.091 73 L CA 0.470 55.447 54.840 0.229 0.000 0.828 73 L CB -0.423 41.735 42.059 0.164 0.000 0.973 73 L HN 0.588 nan 8.230 nan 0.000 0.461 74 G N 0.826 109.695 108.800 0.114 0.000 2.165 74 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.226 74 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.226 74 G C 0.092 175.004 174.900 0.019 0.000 1.035 74 G CA -0.078 45.046 45.100 0.041 0.000 0.744 74 G HN 0.040 nan 8.290 nan 0.000 0.501 75 V N -0.023 119.902 119.914 0.018 0.000 2.617 75 V HA 0.161 4.280 4.120 -0.002 0.000 0.304 75 V C 1.414 177.487 176.094 -0.035 0.000 1.040 75 V CA 1.467 63.722 62.300 -0.074 0.000 1.149 75 V CB 1.123 32.771 31.823 -0.292 0.000 0.914 75 V HN 0.573 nan 8.190 nan 0.000 0.487 76 K N 2.427 122.803 120.400 -0.040 0.000 2.831 76 K HA 0.262 4.581 4.320 -0.002 0.000 0.251 76 K C -0.241 176.350 176.600 -0.016 0.000 1.221 76 K CA -0.454 55.823 56.287 -0.016 0.000 0.976 76 K CB 0.188 32.681 32.500 -0.011 0.000 1.745 76 K HN 0.637 nan 8.250 nan 0.000 0.414 77 D N 0.289 120.682 120.400 -0.011 0.000 2.163 77 D HA 0.412 5.052 4.640 -0.002 0.000 0.248 77 D C -1.254 175.050 176.300 0.008 0.000 1.035 77 D CA -0.330 53.670 54.000 -0.000 0.000 0.872 77 D CB 1.026 41.830 40.800 0.006 0.000 1.183 77 D HN 0.078 nan 8.370 nan 0.000 0.445 78 I N 3.137 123.722 120.570 0.025 0.000 2.447 78 I HA 0.315 4.484 4.170 -0.002 0.000 0.287 78 I C -0.756 175.391 176.117 0.050 0.000 1.023 78 I CA -0.792 60.549 61.300 0.068 0.000 1.083 78 I CB 1.435 39.499 38.000 0.107 0.000 1.245 78 I HN 0.196 nan 8.210 nan 0.000 0.434 79 N N 7.897 126.634 118.700 0.062 0.000 2.399 79 N HA 0.513 5.252 4.740 -0.002 0.000 0.280 79 N C -0.842 174.679 175.510 0.018 0.000 1.008 79 N CA -0.375 52.692 53.050 0.028 0.000 0.894 79 N CB 2.836 41.340 38.487 0.029 0.000 1.273 79 N HN 0.469 nan 8.380 nan 0.000 0.486 80 I N 2.820 123.373 120.570 -0.029 0.000 2.442 80 I HA 0.116 4.285 4.170 -0.002 0.000 0.279 80 I C 0.304 176.419 176.117 -0.004 0.000 1.081 80 I CA -0.542 60.732 61.300 -0.044 0.000 1.197 80 I CB 0.474 38.415 38.000 -0.097 0.000 1.394 80 I HN 0.156 nan 8.210 nan 0.000 0.488 81 Q N 3.799 123.603 119.800 0.007 0.000 2.237 81 Q HA 0.085 4.424 4.340 -0.002 0.000 0.219 81 Q C 0.531 176.531 176.000 -0.000 0.000 0.999 81 Q CA -0.357 55.449 55.803 0.005 0.000 0.959 81 Q CB 0.756 29.500 28.738 0.009 0.000 1.173 81 Q HN 0.570 nan 8.270 nan 0.000 0.527 82 D N 0.506 120.904 120.400 -0.004 0.000 2.686 82 D HA -0.193 4.446 4.640 -0.002 0.000 0.235 82 D C -0.883 175.410 176.300 -0.012 0.000 1.160 82 D CA 0.398 54.392 54.000 -0.009 0.000 0.645 82 D CB -0.101 40.693 40.800 -0.010 0.000 1.039 82 D HN 0.437 nan 8.370 nan 0.000 0.423 83 R N 1.072 121.568 120.500 -0.007 0.000 2.446 83 R HA 0.089 4.428 4.340 -0.002 0.000 0.314 83 R C 0.332 176.621 176.300 -0.019 0.000 1.003 83 R CA 0.482 56.581 56.100 -0.002 0.000 1.018 83 R CB 0.433 30.738 30.300 0.007 0.000 0.945 83 R HN 0.136 nan 8.270 nan 0.000 0.419 84 K N 4.593 124.981 120.400 -0.022 0.000 2.484 84 K HA 0.277 4.596 4.320 -0.002 0.000 0.226 84 K C -0.144 176.433 176.600 -0.039 0.000 1.031 84 K CA -0.250 56.018 56.287 -0.031 0.000 1.026 84 K CB 0.890 33.373 32.500 -0.028 0.000 1.412 84 K HN 0.399 nan 8.250 nan 0.000 0.492 85 I N 1.924 122.456 120.570 -0.062 0.000 2.779 85 I HA 0.153 4.322 4.170 -0.002 0.000 0.285 85 I C 0.349 176.417 176.117 -0.082 0.000 1.134 85 I CA 0.056 61.298 61.300 -0.097 0.000 1.398 85 I CB 0.555 38.455 38.000 -0.166 0.000 1.404 85 I HN 0.504 nan 8.210 nan 0.000 0.587 86 K N 3.902 124.249 120.400 -0.088 0.000 2.571 86 K HA 0.469 4.788 4.320 -0.002 0.000 0.289 86 K C -1.578 174.986 176.600 -0.059 0.000 1.028 86 K CA -0.885 55.368 56.287 -0.058 0.000 0.895 86 K CB 1.780 34.263 32.500 -0.028 0.000 1.534 86 K HN 0.537 nan 8.250 nan 0.000 0.421 95 V N 3.186 123.179 119.914 0.132 0.000 2.555 95 V HA 0.529 4.648 4.120 -0.002 0.000 0.302 95 V C -0.481 175.623 176.094 0.017 0.000 1.038 95 V CA -0.766 61.588 62.300 0.090 0.000 0.887 95 V CB 1.982 33.930 31.823 0.207 0.000 0.991 95 V HN 0.650 nan 8.190 nan 0.000 0.434 96 D N 2.358 122.740 120.400 -0.031 0.000 2.498 96 D HA 0.845 5.484 4.640 -0.002 0.000 0.247 96 D C -0.215 176.034 176.300 -0.085 0.000 1.070 96 D CA 0.062 54.011 54.000 -0.086 0.000 0.842 96 D CB 2.533 43.297 40.800 -0.060 0.000 1.361 96 D HN 0.861 nan 8.370 nan 0.000 0.484 97 A N 1.654 124.393 122.820 -0.135 0.000 2.557 97 A HA 0.531 4.850 4.320 -0.002 0.000 0.292 97 A C -1.563 175.975 177.584 -0.077 0.000 1.139 97 A CA -0.630 51.354 52.037 -0.088 0.000 0.665 97 A CB 1.659 20.620 19.000 -0.065 0.000 1.285 97 A HN 0.318 nan 8.150 nan 0.000 0.433 98 Q N 0.335 120.120 119.800 -0.025 0.000 2.368 98 Q HA 0.475 4.814 4.340 -0.002 0.000 0.263 98 Q C -1.814 174.234 176.000 0.080 0.000 1.009 98 Q CA -0.068 55.743 55.803 0.014 0.000 0.818 98 Q CB 0.636 29.381 28.738 0.012 0.000 1.239 98 Q HN 0.595 nan 8.270 nan 0.000 0.464 99 Y N 4.210 124.483 120.300 -0.045 0.000 2.504 99 Y HA 0.287 4.836 4.550 -0.001 0.000 0.351 99 Y C -0.483 175.421 175.900 0.007 0.000 0.988 99 Y CA -0.616 57.488 58.100 0.006 0.000 1.239 99 Y CB 0.561 39.022 38.460 0.002 0.000 1.128 99 Y HN 0.372 nan 8.280 nan 0.000 0.525 100 K N 7.582 128.182 120.400 0.332 0.000 2.185 100 K HA 0.552 4.872 4.320 -0.002 0.000 0.269 100 K C -1.167 175.558 176.600 0.208 0.000 0.987 100 K CA -0.556 55.845 56.287 0.189 0.000 0.865 100 K CB 2.026 34.587 32.500 0.102 0.000 1.090 100 K HN 0.601 nan 8.250 nan 0.000 0.450 101 I N 2.831 123.464 120.570 0.104 0.000 2.499 101 I HA 0.247 4.417 4.170 -0.002 0.000 0.288 101 I C -0.860 175.264 176.117 0.012 0.000 1.048 101 I CA -1.200 60.129 61.300 0.048 0.000 1.062 101 I CB 1.920 39.899 38.000 -0.034 0.000 1.238 101 I HN 0.256 nan 8.210 nan 0.000 0.426 102 K N 4.099 124.500 120.400 0.001 0.000 2.211 102 K HA 0.608 4.927 4.320 -0.002 0.000 0.275 102 K C -0.108 176.485 176.600 -0.012 0.000 1.024 102 K CA -0.426 55.862 56.287 0.003 0.000 0.887 102 K CB 1.565 34.068 32.500 0.005 0.000 1.084 102 K HN 0.754 nan 8.250 nan 0.000 0.463 103 T N -1.494 113.065 114.554 0.009 0.000 2.831 103 T HA 0.369 4.718 4.350 -0.002 0.000 0.287 103 T C 0.569 175.260 174.700 -0.014 0.000 1.070 103 T CA -0.808 61.301 62.100 0.014 0.000 1.010 103 T CB 0.926 69.841 68.868 0.079 0.000 1.264 103 T HN 0.273 nan 8.240 nan 0.000 0.532 104 N N -0.487 118.161 118.700 -0.086 0.000 2.396 104 N HA 0.018 4.757 4.740 -0.002 0.000 0.180 104 N C 0.785 176.088 175.510 -0.344 0.000 1.028 104 N CA 0.952 53.856 53.050 -0.243 0.000 0.893 104 N CB -0.404 37.854 38.487 -0.381 0.000 0.967 104 N HN 0.634 nan 8.380 nan 0.000 0.440 105 Y N -0.006 120.230 120.300 -0.107 0.000 2.466 105 Y HA 0.353 4.902 4.550 -0.001 0.000 0.272 105 Y C 1.666 177.609 175.900 0.071 0.000 1.169 105 Y CA 0.128 58.132 58.100 -0.160 0.000 1.285 105 Y CB 0.286 38.576 38.460 -0.284 0.000 1.078 105 Y HN 0.010 nan 8.280 nan 0.000 0.523 106 G N -0.015 108.877 108.800 0.154 0.000 2.331 106 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.479 106 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.479 106 G C -1.630 173.327 174.900 0.094 0.000 1.262 106 G CA -1.205 43.977 45.100 0.137 0.000 1.029 106 G HN 0.028 nan 8.290 nan 0.000 0.487 107 N N -0.205 118.539 118.700 0.074 0.000 2.405 107 N HA 0.649 5.388 4.740 -0.002 0.000 0.299 107 N C -0.314 175.218 175.510 0.037 0.000 1.075 107 N CA -0.440 52.638 53.050 0.047 0.000 0.884 107 N CB 1.759 40.268 38.487 0.037 0.000 1.194 107 N HN 0.577 nan 8.380 nan 0.000 0.491 108 I N 0.686 121.266 120.570 0.017 0.000 2.336 108 I HA 0.189 4.358 4.170 -0.002 0.000 0.292 108 I C -0.329 175.786 176.117 -0.004 0.000 0.991 108 I CA -0.390 60.904 61.300 -0.010 0.000 1.227 108 I CB 1.069 39.038 38.000 -0.052 0.000 1.366 108 I HN 0.254 nan 8.210 nan 0.000 0.466 109 D N 6.905 127.300 120.400 -0.008 0.000 2.358 109 D HA 0.411 5.050 4.640 -0.002 0.000 0.253 109 D C -0.746 175.545 176.300 -0.016 0.000 1.288 109 D CA -0.375 53.630 54.000 0.007 0.000 0.950 109 D CB 0.911 41.719 40.800 0.013 0.000 1.197 109 D HN 0.413 nan 8.370 nan 0.000 0.550 110 R N 1.627 122.114 120.500 -0.021 0.000 2.837 110 R HA 0.426 4.765 4.340 -0.002 0.000 0.271 110 R C -0.164 176.116 176.300 -0.034 0.000 0.993 110 R CA -0.967 55.100 56.100 -0.054 0.000 0.931 110 R CB 1.999 32.224 30.300 -0.125 0.000 1.206 110 R HN 0.240 nan 8.270 nan 0.000 0.474 111 N N 1.250 119.913 118.700 -0.061 0.000 2.470 111 N HA 0.219 4.958 4.740 -0.002 0.000 0.268 111 N C -0.592 174.851 175.510 -0.112 0.000 1.136 111 N CA -0.371 52.636 53.050 -0.070 0.000 0.961 111 N CB 0.840 39.288 38.487 -0.064 0.000 1.067 111 N HN 0.284 nan 8.380 nan 0.000 0.468 112 V N 1.009 120.822 119.914 -0.168 0.000 2.919 112 V HA 0.501 4.620 4.120 -0.002 0.000 0.316 112 V C -0.621 175.227 176.094 -0.409 0.000 1.077 112 V CA -0.963 61.151 62.300 -0.310 0.000 0.977 112 V CB 1.825 33.363 31.823 -0.476 0.000 1.039 112 V HN 0.612 nan 8.190 nan 0.000 0.441 113 Q N 1.768 121.328 119.800 -0.399 0.000 2.327 113 Q HA 0.592 4.931 4.340 -0.002 0.000 0.270 113 Q C -1.744 174.137 176.000 -0.199 0.000 1.022 113 Q CA -0.104 55.548 55.803 -0.252 0.000 0.773 113 Q CB 2.450 31.127 28.738 -0.101 0.000 1.251 113 Q HN 0.789 nan 8.270 nan 0.000 0.457 114 F N 2.203 122.166 119.950 0.023 0.000 2.402 114 F HA 0.411 4.936 4.527 -0.002 0.000 0.355 114 F C 0.012 175.823 175.800 0.018 0.000 1.123 114 F CA -1.135 56.857 58.000 -0.014 0.000 1.021 114 F CB 1.408 40.455 39.000 0.078 0.000 1.160 114 F HN 0.443 nan 8.300 nan 0.000 0.451 115 N N 3.283 122.043 118.700 0.100 0.000 2.473 115 N HA 0.546 5.285 4.740 -0.002 0.000 0.291 115 N C -1.235 174.241 175.510 -0.056 0.000 1.083 115 N CA -0.329 52.776 53.050 0.090 0.000 0.951 115 N CB 1.227 39.753 38.487 0.065 0.000 1.164 115 N HN 0.272 nan 8.380 nan 0.000 0.480 116 F N -0.164 119.843 119.950 0.094 0.000 2.611 116 F HA 0.685 5.211 4.527 -0.001 0.000 0.324 116 F C -0.139 175.840 175.800 0.299 0.000 1.061 116 F CA -0.962 57.134 58.000 0.161 0.000 0.954 116 F CB 1.636 40.670 39.000 0.057 0.000 1.301 116 F HN 0.167 nan 8.300 nan 0.000 0.482 117 V N -0.409 119.865 119.914 0.601 0.000 2.777 117 V HA 0.522 4.641 4.120 -0.002 0.000 0.306 117 V C -1.041 175.275 176.094 0.370 0.000 1.112 117 V CA -1.242 61.341 62.300 0.471 0.000 0.917 117 V CB 1.570 33.538 31.823 0.241 0.000 1.018 117 V HN 0.743 nan 8.190 nan 0.000 0.426 118 K N 2.858 123.266 120.400 0.012 0.000 2.316 118 K HA 0.435 4.755 4.320 -0.002 0.000 0.289 118 K C -0.344 176.145 176.600 -0.185 0.000 1.070 118 K CA -0.004 56.012 56.287 -0.452 0.000 0.928 118 K CB 0.598 32.517 32.500 -0.968 0.000 1.039 118 K HN 0.916 nan 8.250 nan 0.000 0.480 119 E N 4.017 124.144 120.200 -0.121 0.000 2.216 119 E HA 0.092 4.441 4.350 -0.002 0.000 0.260 119 E C -1.430 175.121 176.600 -0.082 0.000 0.880 119 E CA -0.797 55.563 56.400 -0.066 0.000 0.765 119 E CB 1.241 30.943 29.700 0.004 0.000 1.174 119 E HN 0.644 nan 8.360 nan 0.000 0.417 120 D N 2.929 123.275 120.400 -0.090 0.000 2.980 120 D HA -0.245 4.394 4.640 -0.002 0.000 0.218 120 D C 0.905 177.154 176.300 -0.087 0.000 1.225 120 D CA 1.796 55.748 54.000 -0.080 0.000 0.804 120 D CB -0.915 39.849 40.800 -0.059 0.000 0.906 120 D HN 0.941 nan 8.370 nan 0.000 0.396 121 G N -0.309 108.416 108.800 -0.124 0.000 4.365 121 G HA2 -0.319 3.641 3.960 -0.002 0.000 0.214 121 G HA3 -0.319 3.641 3.960 -0.002 0.000 0.214 121 G C 0.433 175.234 174.900 -0.166 0.000 1.450 121 G CA 0.255 45.280 45.100 -0.125 0.000 0.937 121 G HN 0.663 nan 8.290 nan 0.000 0.625 122 M N -0.796 118.735 119.600 -0.114 0.000 2.573 122 M HA 0.688 5.167 4.480 -0.002 0.000 0.309 122 M C -0.544 175.716 176.300 -0.066 0.000 1.202 122 M CA -0.954 54.300 55.300 -0.076 0.000 0.975 122 M CB 1.115 33.729 32.600 0.023 0.000 1.600 122 M HN 0.256 nan 8.290 nan 0.000 0.479 123 W N 1.947 123.283 121.300 0.061 0.000 2.311 123 W HA 0.335 4.994 4.660 -0.002 0.000 0.310 123 W C -0.046 176.607 176.519 0.223 0.000 1.274 123 W CA -0.273 57.146 57.345 0.124 0.000 1.215 123 W CB 0.664 30.155 29.460 0.051 0.000 1.227 123 W HN 0.335 nan 8.180 nan 0.000 0.523 124 K N 4.398 125.104 120.400 0.509 0.000 2.270 124 K HA 0.349 4.668 4.320 -0.002 0.000 0.255 124 K C -0.601 176.161 176.600 0.269 0.000 0.936 124 K CA -1.160 55.331 56.287 0.339 0.000 0.809 124 K CB 1.936 34.544 32.500 0.178 0.000 1.131 124 K HN 0.362 nan 8.250 nan 0.000 0.427 125 L N 2.825 124.053 121.223 0.008 0.000 2.410 125 L HA 0.111 4.450 4.340 -0.002 0.000 0.273 125 L C -0.241 176.527 176.870 -0.169 0.000 1.152 125 L CA 0.319 54.852 54.840 -0.512 0.000 0.855 125 L CB 0.534 42.306 42.059 -0.479 0.000 1.129 125 L HN 0.585 nan 8.230 nan 0.000 0.463 126 D N 5.809 126.105 120.400 -0.174 0.000 2.483 126 D HA 0.044 4.683 4.640 -0.002 0.000 0.220 126 D C -0.284 176.033 176.300 0.029 0.000 1.173 126 D CA -0.213 53.789 54.000 0.003 0.000 0.964 126 D CB -0.214 40.604 40.800 0.029 0.000 1.046 126 D HN 0.455 nan 8.370 nan 0.000 0.517 127 W N 3.925 125.169 121.300 -0.094 0.000 2.231 127 W HA 0.201 4.860 4.660 -0.002 0.000 0.341 127 W C -0.049 176.453 176.519 -0.029 0.000 1.298 127 W CA 0.428 57.728 57.345 -0.074 0.000 1.266 127 W CB 0.440 29.860 29.460 -0.067 0.000 1.172 127 W HN 0.443 nan 8.180 nan 0.000 0.568 128 D N 0.973 120.940 120.400 -0.722 0.000 2.643 128 D HA 0.118 4.757 4.640 -0.002 0.000 0.283 128 D C 0.097 175.623 176.300 -1.289 0.000 1.242 128 D CA -0.593 53.030 54.000 -0.628 0.000 0.863 128 D CB 0.499 41.196 40.800 -0.172 0.000 1.382 128 D HN 0.439 nan 8.370 nan 0.000 0.444 129 H N -0.616 118.052 119.070 -0.671 0.000 2.489 129 H HA 0.070 4.625 4.556 -0.001 0.000 0.293 129 H C 1.352 176.490 175.328 -0.318 0.000 1.066 129 H CA 1.719 57.469 56.048 -0.496 0.000 1.305 129 H CB 0.081 29.751 29.762 -0.154 0.000 1.386 129 H HN 0.257 nan 8.280 nan 0.000 0.551 130 S N -0.432 115.179 115.700 -0.148 0.000 2.547 130 S HA -0.062 4.407 4.470 -0.002 0.000 0.235 130 S C 2.059 176.735 174.600 0.127 0.000 0.980 130 S CA 0.432 58.615 58.200 -0.028 0.000 0.941 130 S CB -0.044 63.146 63.200 -0.016 0.000 0.763 130 S HN 0.205 nan 8.310 nan 0.000 0.532 131 V N 1.214 121.085 119.914 -0.070 0.000 2.871 131 V HA -0.026 4.093 4.120 -0.002 0.000 0.256 131 V C 1.749 177.997 176.094 0.255 0.000 1.082 131 V CA 1.175 63.519 62.300 0.074 0.000 1.105 131 V CB -0.427 31.115 31.823 -0.469 0.000 0.713 131 V HN 0.499 nan 8.190 nan 0.000 0.473 132 I N -0.844 119.779 120.570 0.088 0.000 2.364 132 I HA 0.061 4.230 4.170 -0.002 0.000 0.241 132 I C 0.455 176.698 176.117 0.210 0.000 1.082 132 I CA 1.014 62.428 61.300 0.190 0.000 1.401 132 I CB 0.319 38.363 38.000 0.073 0.000 1.126 132 I HN 0.091 nan 8.210 nan 0.000 0.429 133 I N 1.963 122.548 120.570 0.025 0.000 2.534 133 I HA 0.287 4.456 4.170 -0.002 0.000 0.288 133 I C -2.609 173.375 176.117 -0.221 0.000 1.077 133 I CA -2.354 58.861 61.300 -0.143 0.000 1.051 133 I CB 1.763 39.747 38.000 -0.027 0.000 1.234 133 I HN -0.173 nan 8.210 nan 0.000 0.425 134 P HA 0.143 nan 4.420 nan 0.000 0.263 134 P C 0.796 177.946 177.300 -0.250 0.000 1.195 134 P CA 0.870 63.810 63.100 -0.266 0.000 0.762 134 P CB 0.933 32.462 31.700 -0.286 0.000 0.799 135 G N 2.610 111.286 108.800 -0.206 0.000 2.238 135 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 135 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 135 G C 0.141 175.017 174.900 -0.039 0.000 0.996 135 G CA 0.009 44.941 45.100 -0.280 0.000 0.632 135 G HN 0.586 nan 8.290 nan 0.000 0.503 136 M N 1.578 121.161 119.600 -0.028 0.000 2.238 136 M HA 0.526 5.005 4.480 -0.002 0.000 0.347 136 M C 0.559 176.874 176.300 0.026 0.000 1.173 136 M CA 0.418 55.732 55.300 0.023 0.000 1.147 136 M CB 0.531 33.152 32.600 0.034 0.000 1.547 136 M HN 0.435 nan 8.290 nan 0.000 0.455 137 Q N 2.206 121.990 119.800 -0.026 0.000 3.017 137 Q HA 0.473 4.812 4.340 -0.002 0.000 0.299 137 Q C -1.187 174.639 176.000 -0.289 0.000 1.046 137 Q CA -1.224 54.544 55.803 -0.058 0.000 0.821 137 Q CB 1.226 29.943 28.738 -0.036 0.000 1.481 137 Q HN 0.543 nan 8.270 nan 0.000 0.494 138 K N 1.187 121.453 120.400 -0.224 0.000 2.219 138 K HA 0.079 4.398 4.320 -0.002 0.000 0.258 138 K C -0.762 175.699 176.600 -0.232 0.000 1.008 138 K CA -0.094 55.997 56.287 -0.326 0.000 0.928 138 K CB 0.247 32.716 32.500 -0.051 0.000 0.983 138 K HN 0.453 nan 8.250 nan 0.000 0.484 139 D N 1.295 121.575 120.400 -0.200 0.000 2.689 139 D HA -0.201 4.438 4.640 -0.002 0.000 0.237 139 D C -0.627 175.607 176.300 -0.110 0.000 1.148 139 D CA 1.124 55.058 54.000 -0.111 0.000 0.656 139 D CB -0.841 39.921 40.800 -0.064 0.000 1.050 139 D HN 0.522 nan 8.370 nan 0.000 0.426 140 Q N -0.822 118.893 119.800 -0.141 0.000 2.544 140 Q HA 0.692 5.031 4.340 -0.002 0.000 0.291 140 Q C -0.274 175.688 176.000 -0.064 0.000 1.068 140 Q CA -0.831 54.909 55.803 -0.104 0.000 0.785 140 Q CB 2.393 31.065 28.738 -0.110 0.000 1.481 140 Q HN 0.210 nan 8.270 nan 0.000 0.430 141 S N -0.458 115.217 115.700 -0.041 0.000 2.651 141 S HA 0.635 5.104 4.470 -0.002 0.000 0.279 141 S C -0.944 173.683 174.600 0.044 0.000 1.148 141 S CA -0.807 57.413 58.200 0.034 0.000 0.837 141 S CB 1.037 64.306 63.200 0.114 0.000 1.138 141 S HN 0.437 nan 8.310 nan 0.000 0.478 142 I N 2.226 122.860 120.570 0.107 0.000 2.312 142 I HA 0.344 4.513 4.170 -0.002 0.000 0.290 142 I C 0.217 176.460 176.117 0.210 0.000 1.008 142 I CA -0.162 61.197 61.300 0.099 0.000 1.226 142 I CB 0.050 38.091 38.000 0.069 0.000 1.371 142 I HN 0.740 nan 8.210 nan 0.000 0.468 143 H N 6.481 125.527 119.070 -0.040 0.000 2.463 143 H HA 0.592 5.147 4.556 -0.002 0.000 0.332 143 H C -0.512 174.759 175.328 -0.095 0.000 1.127 143 H CA -0.800 55.216 56.048 -0.053 0.000 1.238 143 H CB 2.596 32.334 29.762 -0.040 0.000 1.478 143 H HN 0.394 nan 8.280 nan 0.000 0.499 144 I N 3.491 124.040 120.570 -0.036 0.000 2.439 144 I HA 0.148 4.317 4.170 -0.002 0.000 0.283 144 I C -0.572 175.488 176.117 -0.095 0.000 1.023 144 I CA -0.622 60.578 61.300 -0.166 0.000 1.100 144 I CB 1.469 39.280 38.000 -0.315 0.000 1.238 144 I HN 0.455 nan 8.210 nan 0.000 0.445 145 E N 4.358 124.534 120.200 -0.039 0.000 2.227 145 E HA 0.330 4.679 4.350 -0.002 0.000 0.268 145 E C -1.044 175.591 176.600 0.058 0.000 0.907 145 E CA -0.919 55.486 56.400 0.009 0.000 0.786 145 E CB 2.557 32.276 29.700 0.033 0.000 1.191 145 E HN 0.438 nan 8.360 nan 0.000 0.411 146 N N 1.783 120.516 118.700 0.054 0.000 2.479 146 N HA 0.235 4.974 4.740 -0.002 0.000 0.285 146 N C -1.156 174.396 175.510 0.069 0.000 1.075 146 N CA -0.299 52.805 53.050 0.089 0.000 0.967 146 N CB 0.590 39.115 38.487 0.063 0.000 1.137 146 N HN 0.326 nan 8.380 nan 0.000 0.472 147 L N 2.707 123.976 121.223 0.077 0.000 2.313 147 L HA 0.344 4.683 4.340 -0.002 0.000 0.273 147 L C 0.069 176.966 176.870 0.046 0.000 1.028 147 L CA -1.056 53.810 54.840 0.043 0.000 0.871 147 L CB 0.838 42.909 42.059 0.021 0.000 1.242 147 L HN 0.495 nan 8.230 nan 0.000 0.434 148 K N 2.590 123.015 120.400 0.041 0.000 2.451 148 K HA 0.139 4.458 4.320 -0.002 0.000 0.280 148 K C 0.174 176.804 176.600 0.050 0.000 1.020 148 K CA 0.163 56.480 56.287 0.050 0.000 1.008 148 K CB 0.654 33.174 32.500 0.034 0.000 0.917 148 K HN 0.608 nan 8.250 nan 0.000 0.478 149 S N 2.470 118.227 115.700 0.094 0.000 2.681 149 S HA 0.525 4.995 4.470 -0.002 0.000 0.299 149 S C -0.631 173.978 174.600 0.015 0.000 1.113 149 S CA -0.879 57.380 58.200 0.098 0.000 1.013 149 S CB 1.488 64.812 63.200 0.206 0.000 1.076 149 S HN 0.622 nan 8.310 nan 0.000 0.534 150 E N 0.091 120.212 120.200 -0.132 0.000 2.266 150 E HA 0.338 4.687 4.350 -0.002 0.000 0.268 150 E C -0.713 175.549 176.600 -0.564 0.000 0.879 150 E CA -0.794 55.401 56.400 -0.342 0.000 0.762 150 E CB 2.190 31.790 29.700 -0.166 0.000 1.199 150 E HN 0.630 nan 8.360 nan 0.000 0.422 151 R N 1.128 121.161 120.500 -0.778 0.000 2.694 151 R HA 0.174 4.513 4.340 -0.002 0.000 0.268 151 R C 0.257 176.467 176.300 -0.150 0.000 1.061 151 R CA 0.119 55.959 56.100 -0.433 0.000 1.133 151 R CB 0.434 30.613 30.300 -0.203 0.000 1.020 151 R HN 0.642 nan 8.270 nan 0.000 0.475 152 G N 2.673 111.452 108.800 -0.036 0.000 2.554 152 G HA2 0.033 3.992 3.960 -0.002 0.000 0.238 152 G HA3 0.033 3.992 3.960 -0.002 0.000 0.238 152 G C -0.657 174.239 174.900 -0.007 0.000 1.259 152 G CA -0.427 44.666 45.100 -0.011 0.000 0.843 152 G HN 0.575 nan 8.290 nan 0.000 0.582 153 K N 0.026 120.420 120.400 -0.010 0.000 2.098 153 K HA 0.415 4.734 4.320 -0.002 0.000 0.257 153 K C -0.281 176.330 176.600 0.018 0.000 0.999 153 K CA -0.366 55.919 56.287 -0.005 0.000 0.924 153 K CB 1.727 34.219 32.500 -0.014 0.000 1.028 153 K HN 0.294 nan 8.250 nan 0.000 0.466 154 I N 3.489 124.079 120.570 0.033 0.000 2.355 154 I HA 0.238 4.407 4.170 -0.002 0.000 0.288 154 I C -0.565 175.570 176.117 0.030 0.000 0.999 154 I CA -0.559 60.768 61.300 0.045 0.000 1.163 154 I CB 0.768 38.819 38.000 0.086 0.000 1.316 154 I HN 0.262 nan 8.210 nan 0.000 0.454 155 L N 5.235 126.466 121.223 0.013 0.000 2.334 155 L HA 0.488 4.827 4.340 -0.002 0.000 0.272 155 L C -0.018 176.851 176.870 -0.001 0.000 1.020 155 L CA -0.948 53.895 54.840 0.004 0.000 0.812 155 L CB 1.420 43.476 42.059 -0.005 0.000 1.264 155 L HN 0.567 nan 8.230 nan 0.000 0.439 156 D N 1.267 121.665 120.400 -0.003 0.000 2.451 156 D HA 0.061 4.701 4.640 -0.002 0.000 0.259 156 D C 0.973 177.263 176.300 -0.018 0.000 1.201 156 D CA -0.598 53.396 54.000 -0.011 0.000 1.028 156 D CB 0.653 41.449 40.800 -0.008 0.000 1.095 156 D HN 0.595 nan 8.370 nan 0.000 0.539 157 R N -0.378 120.108 120.500 -0.024 0.000 2.241 157 R HA -0.056 4.283 4.340 -0.002 0.000 0.224 157 R C 0.120 176.399 176.300 -0.035 0.000 1.101 157 R CA 0.899 56.980 56.100 -0.033 0.000 0.995 157 R CB -0.485 29.787 30.300 -0.046 0.000 0.870 157 R HN 0.231 nan 8.270 nan 0.000 0.463 158 N N 0.866 119.549 118.700 -0.029 0.000 2.338 158 N HA 0.070 4.809 4.740 -0.002 0.000 0.251 158 N C -0.699 174.798 175.510 -0.022 0.000 1.199 158 N CA -0.099 52.933 53.050 -0.030 0.000 0.879 158 N CB 0.641 39.108 38.487 -0.033 0.000 1.159 158 N HN 0.225 nan 8.380 nan 0.000 0.514 159 N N -0.670 118.019 118.700 -0.018 0.000 2.800 159 N HA -0.143 4.596 4.740 -0.002 0.000 0.250 159 N C -0.415 175.090 175.510 -0.008 0.000 1.078 159 N CA 0.360 53.402 53.050 -0.014 0.000 0.804 159 N CB -1.606 36.872 38.487 -0.015 0.000 1.135 159 N HN 0.038 nan 8.380 nan 0.000 0.565 160 V N 1.594 121.505 119.914 -0.005 0.000 2.572 160 V HA -0.014 4.106 4.120 -0.002 0.000 0.291 160 V C 1.090 177.187 176.094 0.005 0.000 1.039 160 V CA 0.119 62.419 62.300 0.001 0.000 1.055 160 V CB 0.818 32.643 31.823 0.004 0.000 0.969 160 V HN 0.077 nan 8.190 nan 0.000 0.482 161 E N 4.821 125.026 120.200 0.007 0.000 2.257 161 E HA 0.176 4.525 4.350 -0.002 0.000 0.278 161 E C 0.338 176.955 176.600 0.027 0.000 1.049 161 E CA -0.189 56.217 56.400 0.011 0.000 0.876 161 E CB 0.944 30.645 29.700 0.002 0.000 1.035 161 E HN 0.555 nan 8.360 nan 0.000 0.419 162 L N 1.558 122.805 121.223 0.041 0.000 2.470 162 L HA 0.283 4.622 4.340 -0.002 0.000 0.219 162 L C 0.688 177.645 176.870 0.145 0.000 1.071 162 L CA 0.102 54.989 54.840 0.079 0.000 0.850 162 L CB 0.402 42.499 42.059 0.065 0.000 1.040 162 L HN 0.417 nan 8.230 nan 0.000 0.475 163 A N 1.037 123.908 122.820 0.085 0.000 2.429 163 A HA 0.638 4.957 4.320 -0.002 0.000 0.289 163 A C -1.097 176.453 177.584 -0.057 0.000 1.043 163 A CA -0.515 51.534 52.037 0.020 0.000 0.722 163 A CB 1.168 20.262 19.000 0.156 0.000 1.243 163 A HN 0.295 nan 8.150 nan 0.000 0.415 164 N N 0.137 118.753 118.700 -0.139 0.000 3.449 164 N HA 0.490 5.230 4.740 -0.002 0.000 0.312 164 N C -1.009 174.429 175.510 -0.119 0.000 1.582 164 N CA -0.505 52.486 53.050 -0.098 0.000 0.850 164 N CB 0.516 38.967 38.487 -0.059 0.000 1.822 164 N HN 0.188 nan 8.380 nan 0.000 0.577 165 T N -0.401 114.102 114.554 -0.084 0.000 2.743 165 T HA 0.711 5.061 4.350 -0.002 0.000 0.293 165 T C 0.287 174.949 174.700 -0.062 0.000 0.945 165 T CA -0.043 62.012 62.100 -0.074 0.000 1.030 165 T CB 0.596 69.425 68.868 -0.065 0.000 0.912 165 T HN 0.707 nan 8.240 nan 0.000 0.483 166 G N 1.980 110.745 108.800 -0.058 0.000 3.262 166 G HA2 0.691 4.650 3.960 -0.002 0.000 0.229 166 G HA3 0.691 4.650 3.960 -0.002 0.000 0.229 166 G C -0.882 173.974 174.900 -0.074 0.000 1.280 166 G CA -0.583 44.484 45.100 -0.055 0.000 0.951 166 G HN 0.583 nan 8.290 nan 0.000 0.589 167 T N -0.117 114.376 114.554 -0.102 0.000 2.856 167 T HA 0.740 5.090 4.350 -0.002 0.000 0.283 167 T C -0.316 174.241 174.700 -0.239 0.000 1.008 167 T CA 0.149 62.134 62.100 -0.192 0.000 0.997 167 T CB 1.593 70.322 68.868 -0.231 0.000 0.992 167 T HN 1.109 nan 8.240 nan 0.000 0.454 168 A N 1.973 124.583 122.820 -0.349 0.000 2.594 168 A HA 0.820 5.139 4.320 -0.002 0.000 0.291 168 A C -2.183 175.104 177.584 -0.496 0.000 1.105 168 A CA -0.852 51.004 52.037 -0.302 0.000 0.694 168 A CB 1.184 20.085 19.000 -0.165 0.000 1.291 168 A HN 0.738 nan 8.150 nan 0.000 0.410 169 Y N 0.466 120.695 120.300 -0.117 0.000 2.364 169 Y HA 0.519 5.068 4.550 -0.002 0.000 0.340 169 Y C 0.337 176.201 175.900 -0.060 0.000 0.975 169 Y CA -0.477 57.582 58.100 -0.068 0.000 1.089 169 Y CB 1.686 40.126 38.460 -0.034 0.000 1.192 169 Y HN 0.666 nan 8.280 nan 0.000 0.454 170 E N 3.583 123.868 120.200 0.141 0.000 2.227 170 E HA 0.462 4.812 4.350 -0.002 0.000 0.282 170 E C -0.915 175.866 176.600 0.302 0.000 1.015 170 E CA -0.365 56.151 56.400 0.193 0.000 0.823 170 E CB 1.214 31.089 29.700 0.292 0.000 1.081 170 E HN 0.500 nan 8.360 nan 0.000 0.396 171 I N 2.494 123.218 120.570 0.256 0.000 2.378 171 I HA 0.549 4.718 4.170 -0.002 0.000 0.291 171 I C 0.548 176.820 176.117 0.259 0.000 0.992 171 I CA -0.379 61.081 61.300 0.267 0.000 1.154 171 I CB 1.701 39.820 38.000 0.197 0.000 1.315 171 I HN 0.587 nan 8.210 nan 0.000 0.448 172 G N 6.161 115.173 108.800 0.352 0.000 2.706 172 G HA2 0.703 4.663 3.960 -0.002 0.000 0.307 172 G HA3 0.703 4.663 3.960 -0.002 0.000 0.307 172 G C -1.504 173.478 174.900 0.137 0.000 1.307 172 G CA -0.545 44.600 45.100 0.076 0.000 0.790 172 G HN 0.398 nan 8.290 nan 0.000 0.503 173 I N 0.187 120.714 120.570 -0.072 0.000 2.509 173 I HA 0.453 4.622 4.170 -0.002 0.000 0.293 173 I C -0.648 175.503 176.117 0.056 0.000 1.020 173 I CA -1.081 60.234 61.300 0.026 0.000 1.088 173 I CB 2.455 40.426 38.000 -0.048 0.000 1.267 173 I HN 0.118 nan 8.210 nan 0.000 0.430 174 V N 7.975 127.977 119.914 0.146 0.000 2.328 174 V HA 0.189 4.308 4.120 -0.002 0.000 0.278 174 V C -1.583 174.556 176.094 0.075 0.000 1.021 174 V CA -1.352 61.027 62.300 0.132 0.000 0.838 174 V CB 1.258 33.174 31.823 0.155 0.000 0.999 174 V HN 0.607 nan 8.190 nan 0.000 0.447 175 P HA -0.276 nan 4.420 nan 0.000 0.219 175 P C 1.746 179.068 177.300 0.036 0.000 1.161 175 P CA 1.537 64.659 63.100 0.037 0.000 0.909 175 P CB 0.216 31.920 31.700 0.007 0.000 0.793 176 K N -1.142 119.273 120.400 0.026 0.000 2.173 176 K HA -0.207 4.112 4.320 -0.002 0.000 0.207 176 K C 1.300 177.899 176.600 -0.002 0.000 1.046 176 K CA 1.723 58.015 56.287 0.009 0.000 0.929 176 K CB -0.277 32.229 32.500 0.010 0.000 0.720 176 K HN 0.142 nan 8.250 nan 0.000 0.453 177 N N -0.479 118.230 118.700 0.016 0.000 2.356 177 N HA 0.020 4.759 4.740 -0.002 0.000 0.178 177 N C -0.472 175.062 175.510 0.039 0.000 1.075 177 N CA 0.274 53.319 53.050 -0.009 0.000 0.889 177 N CB 0.831 39.331 38.487 0.022 0.000 0.999 177 N HN -0.094 nan 8.380 nan 0.000 0.464 178 V N 1.498 121.465 119.914 0.088 0.000 2.540 178 V HA 0.319 4.438 4.120 -0.002 0.000 0.302 178 V C -0.015 176.147 176.094 0.113 0.000 1.035 178 V CA -1.104 61.283 62.300 0.146 0.000 0.873 178 V CB 1.821 33.765 31.823 0.201 0.000 0.992 178 V HN 0.120 nan 8.190 nan 0.000 0.428 179 S N 3.201 118.960 115.700 0.098 0.000 2.545 179 S HA 0.334 4.803 4.470 -0.002 0.000 0.275 179 S C 0.657 175.185 174.600 -0.120 0.000 1.299 179 S CA -0.758 57.443 58.200 0.001 0.000 1.048 179 S CB 1.038 64.250 63.200 0.019 0.000 0.938 179 S HN 0.691 nan 8.310 nan 0.000 0.496 180 K N 1.555 121.740 120.400 -0.358 0.000 2.360 180 K HA -0.086 4.233 4.320 -0.002 0.000 0.201 180 K C 1.513 177.781 176.600 -0.553 0.000 1.046 180 K CA 1.026 56.761 56.287 -0.921 0.000 0.940 180 K CB -0.138 31.931 32.500 -0.719 0.000 0.748 180 K HN 0.608 nan 8.250 nan 0.000 0.465 181 K N 0.511 120.786 120.400 -0.208 0.000 2.365 181 K HA -0.075 4.244 4.320 -0.002 0.000 0.199 181 K C 0.814 177.438 176.600 0.040 0.000 1.045 181 K CA 0.798 57.045 56.287 -0.066 0.000 0.962 181 K CB 0.209 32.703 32.500 -0.011 0.000 0.759 181 K HN 0.139 nan 8.250 nan 0.000 0.469 182 D N -0.292 120.166 120.400 0.097 0.000 2.350 182 D HA -0.042 4.597 4.640 -0.002 0.000 0.213 182 D C 1.342 177.729 176.300 0.146 0.000 1.031 182 D CA 0.414 54.527 54.000 0.188 0.000 0.861 182 D CB 0.136 41.138 40.800 0.337 0.000 0.926 182 D HN 0.103 nan 8.370 nan 0.000 0.520 183 Y N 1.945 122.225 120.300 -0.034 0.000 2.102 183 Y HA -0.233 4.316 4.550 -0.002 0.000 0.280 183 Y C 2.453 178.321 175.900 -0.054 0.000 1.178 183 Y CA 0.720 58.789 58.100 -0.052 0.000 1.146 183 Y CB -0.649 37.791 38.460 -0.032 0.000 0.968 183 Y HN -0.014 nan 8.280 nan 0.000 0.504 184 K N -0.102 120.383 120.400 0.141 0.000 2.032 184 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 184 K C 2.294 178.907 176.600 0.021 0.000 1.048 184 K CA 1.405 57.733 56.287 0.070 0.000 0.927 184 K CB -0.262 32.277 32.500 0.064 0.000 0.712 184 K HN 0.223 nan 8.250 nan 0.000 0.441 185 A N 1.236 124.055 122.820 -0.002 0.000 1.898 185 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 185 A C 2.103 179.599 177.584 -0.147 0.000 1.181 185 A CA 1.387 53.394 52.037 -0.051 0.000 0.620 185 A CB -0.534 18.467 19.000 0.001 0.000 0.819 185 A HN 0.350 nan 8.150 nan 0.000 0.442 186 I N -0.195 120.231 120.570 -0.239 0.000 2.179 186 I HA -0.303 3.866 4.170 -0.002 0.000 0.242 186 I C 3.009 179.128 176.117 0.003 0.000 1.088 186 I CA 1.090 62.347 61.300 -0.071 0.000 1.357 186 I CB -0.392 37.530 38.000 -0.130 0.000 1.051 186 I HN 0.369 nan 8.210 nan 0.000 0.409 187 A N 0.829 123.633 122.820 -0.027 0.000 1.883 187 A HA -0.300 4.019 4.320 -0.002 0.000 0.217 187 A C 2.382 179.947 177.584 -0.032 0.000 1.186 187 A CA 2.225 54.254 52.037 -0.013 0.000 0.624 187 A CB -0.639 18.363 19.000 0.003 0.000 0.822 187 A HN 0.386 nan 8.150 nan 0.000 0.444 188 K N -0.413 119.961 120.400 -0.043 0.000 1.991 188 K HA -0.274 4.045 4.320 -0.002 0.000 0.212 188 K C 2.089 178.618 176.600 -0.119 0.000 1.049 188 K CA 2.043 58.294 56.287 -0.060 0.000 0.932 188 K CB -0.227 32.249 32.500 -0.040 0.000 0.717 188 K HN 0.388 nan 8.250 nan 0.000 0.441 189 E N 0.960 121.037 120.200 -0.205 0.000 2.058 189 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 189 E C 1.677 178.095 176.600 -0.302 0.000 0.997 189 E CA 1.601 57.757 56.400 -0.407 0.000 0.801 189 E CB -0.224 28.838 29.700 -1.062 0.000 0.746 189 E HN 0.464 nan 8.360 nan 0.000 0.450 190 L N 0.102 121.222 121.223 -0.172 0.000 2.627 190 L HA 0.147 4.487 4.340 -0.002 0.000 0.233 190 L C 0.297 177.137 176.870 -0.049 0.000 1.144 190 L CA 0.388 55.187 54.840 -0.068 0.000 0.892 190 L CB -0.229 41.847 42.059 0.028 0.000 1.039 190 L HN -0.018 nan 8.230 nan 0.000 0.442 191 S N 0.996 116.656 115.700 -0.067 0.000 3.682 191 S HA -0.160 4.309 4.470 -0.002 0.000 0.354 191 S C 0.051 174.620 174.600 -0.053 0.000 1.034 191 S CA 1.056 59.221 58.200 -0.058 0.000 1.084 191 S CB -1.865 61.299 63.200 -0.060 0.000 0.903 191 S HN 0.623 nan 8.310 nan 0.000 0.470 192 I N -2.746 117.805 120.570 -0.032 0.000 3.074 192 I HA 0.848 5.017 4.170 -0.002 0.000 0.310 192 I C 0.205 176.332 176.117 0.016 0.000 1.153 192 I CA -1.116 60.168 61.300 -0.027 0.000 0.993 192 I CB 2.188 40.200 38.000 0.019 0.000 1.237 192 I HN 0.156 nan 8.210 nan 0.000 0.443 193 S N 1.012 116.737 115.700 0.042 0.000 2.652 193 S HA 0.332 4.801 4.470 -0.002 0.000 0.270 193 S C 0.545 175.191 174.600 0.078 0.000 1.243 193 S CA -0.368 57.866 58.200 0.056 0.000 0.999 193 S CB 1.696 64.928 63.200 0.052 0.000 0.973 193 S HN 0.826 nan 8.310 nan 0.000 0.544 194 E N 0.452 120.683 120.200 0.051 0.000 2.107 194 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 194 E C 1.033 177.655 176.600 0.038 0.000 0.982 194 E CA 1.169 57.596 56.400 0.046 0.000 0.809 194 E CB -0.075 29.668 29.700 0.073 0.000 0.756 194 E HN 0.669 nan 8.360 nan 0.000 0.459 195 D N 0.084 120.515 120.400 0.053 0.000 2.117 195 D HA -0.196 4.443 4.640 -0.002 0.000 0.197 195 D C 1.724 178.047 176.300 0.038 0.000 0.987 195 D CA 0.927 54.953 54.000 0.044 0.000 0.829 195 D CB -0.359 40.471 40.800 0.049 0.000 0.961 195 D HN 0.221 nan 8.370 nan 0.000 0.460 196 Y N 1.744 122.015 120.300 -0.048 0.000 2.128 196 Y HA -0.171 4.378 4.550 -0.001 0.000 0.284 196 Y C 2.235 178.073 175.900 -0.104 0.000 1.154 196 Y CA 1.133 59.196 58.100 -0.063 0.000 1.149 196 Y CB -0.497 37.928 38.460 -0.058 0.000 0.976 196 Y HN -0.096 nan 8.280 nan 0.000 0.505 197 I N 0.137 120.542 120.570 -0.274 0.000 2.226 197 I HA -0.329 3.840 4.170 -0.002 0.000 0.245 197 I C 2.268 178.135 176.117 -0.417 0.000 1.100 197 I CA 1.691 62.710 61.300 -0.468 0.000 1.374 197 I CB -0.456 37.246 38.000 -0.496 0.000 1.057 197 I HN 0.216 nan 8.210 nan 0.000 0.413 198 K N 0.300 120.576 120.400 -0.206 0.000 2.057 198 K HA -0.239 4.080 4.320 -0.002 0.000 0.206 198 K C 2.129 178.646 176.600 -0.138 0.000 1.050 198 K CA 1.273 57.517 56.287 -0.073 0.000 0.935 198 K CB -0.224 32.295 32.500 0.033 0.000 0.715 198 K HN 0.149 nan 8.250 nan 0.000 0.439 199 Q N 1.235 120.936 119.800 -0.165 0.000 2.030 199 Q HA -0.204 4.135 4.340 -0.002 0.000 0.204 199 Q C 2.188 178.041 176.000 -0.245 0.000 0.986 199 Q CA 1.751 57.457 55.803 -0.162 0.000 0.843 199 Q CB -0.004 28.666 28.738 -0.113 0.000 0.904 199 Q HN 0.190 nan 8.270 nan 0.000 0.420 200 Q N -0.866 118.696 119.800 -0.396 0.000 2.084 200 Q HA -0.093 4.246 4.340 -0.002 0.000 0.202 200 Q C 1.890 177.655 176.000 -0.391 0.000 0.978 200 Q CA 1.234 56.788 55.803 -0.415 0.000 0.844 200 Q CB -0.295 28.099 28.738 -0.573 0.000 0.898 200 Q HN 0.449 nan 8.270 nan 0.000 0.426 201 M N 0.378 119.771 119.600 -0.345 0.000 2.446 201 M HA -0.115 4.364 4.480 -0.002 0.000 0.263 201 M C 1.049 177.194 176.300 -0.259 0.000 1.066 201 M CA 1.016 56.148 55.300 -0.280 0.000 1.087 201 M CB -0.862 31.644 32.600 -0.158 0.000 1.406 201 M HN 0.104 nan 8.290 nan 0.000 0.459 202 D N -0.156 120.101 120.400 -0.237 0.000 2.349 202 D HA 0.006 4.645 4.640 -0.002 0.000 0.215 202 D C 0.242 176.392 176.300 -0.249 0.000 1.016 202 D CA 0.053 53.935 54.000 -0.196 0.000 0.870 202 D CB 0.375 41.100 40.800 -0.126 0.000 0.917 202 D HN 0.354 nan 8.370 nan 0.000 0.524 203 Q N 0.398 119.972 119.800 -0.377 0.000 2.333 203 Q HA -0.025 4.314 4.340 -0.002 0.000 0.299 203 Q C 1.133 176.860 176.000 -0.455 0.000 1.067 203 Q CA 0.207 55.745 55.803 -0.441 0.000 0.943 203 Q CB 0.495 28.801 28.738 -0.720 0.000 1.233 203 Q HN 0.320 nan 8.270 nan 0.000 0.401 204 N N 2.305 120.874 118.700 -0.219 0.000 2.205 204 N HA -0.208 4.532 4.740 -0.002 0.000 0.186 204 N C 1.062 176.548 175.510 -0.040 0.000 1.015 204 N CA 1.716 54.712 53.050 -0.091 0.000 0.862 204 N CB -0.386 38.116 38.487 0.024 0.000 0.986 204 N HN 0.802 nan 8.380 nan 0.000 0.429 205 W N 0.149 121.442 121.300 -0.011 0.000 3.077 205 W HA 0.362 5.021 4.660 -0.002 0.000 0.245 205 W C -0.758 175.754 176.519 -0.010 0.000 1.316 205 W CA -0.569 56.771 57.345 -0.008 0.000 1.537 205 W CB -0.762 28.695 29.460 -0.006 0.000 1.131 205 W HN -0.208 nan 8.180 nan 0.000 0.695 206 V N 4.771 124.475 119.914 -0.349 0.000 2.415 206 V HA -0.008 4.111 4.120 -0.002 0.000 0.267 206 V C 0.471 176.515 176.094 -0.084 0.000 1.042 206 V CA 0.332 62.457 62.300 -0.292 0.000 1.000 206 V CB 0.247 31.765 31.823 -0.508 0.000 1.015 206 V HN 0.004 nan 8.190 nan 0.000 0.478 207 Q N 2.550 122.360 119.800 0.017 0.000 2.180 207 Q HA 0.244 4.583 4.340 -0.002 0.000 0.241 207 Q C 0.951 176.958 176.000 0.012 0.000 0.970 207 Q CA -0.659 55.158 55.803 0.023 0.000 0.919 207 Q CB 0.878 29.650 28.738 0.056 0.000 1.222 207 Q HN 0.701 nan 8.270 nan 0.000 0.482 208 D N 0.557 120.963 120.400 0.011 0.000 2.265 208 D HA -0.170 4.469 4.640 -0.002 0.000 0.208 208 D C 0.406 176.723 176.300 0.028 0.000 0.977 208 D CA 1.283 55.289 54.000 0.010 0.000 0.871 208 D CB 0.255 41.058 40.800 0.006 0.000 0.925 208 D HN 0.517 nan 8.370 nan 0.000 0.485 209 D N -1.547 118.879 120.400 0.044 0.000 2.462 209 D HA 0.030 4.670 4.640 -0.002 0.000 0.221 209 D C -0.397 175.962 176.300 0.099 0.000 1.173 209 D CA -0.207 53.830 54.000 0.061 0.000 0.831 209 D CB -0.492 40.337 40.800 0.049 0.000 1.001 209 D HN -0.120 nan 8.370 nan 0.000 0.499 210 T N 1.134 115.753 114.554 0.109 0.000 2.817 210 T HA 0.255 4.604 4.350 -0.002 0.000 0.293 210 T C -0.407 174.416 174.700 0.205 0.000 0.964 210 T CA -0.570 61.635 62.100 0.174 0.000 1.085 210 T CB 0.712 69.695 68.868 0.191 0.000 0.921 210 T HN 0.095 nan 8.240 nan 0.000 0.502 211 F N 4.463 124.480 119.950 0.110 0.000 2.456 211 F HA 0.461 4.988 4.527 -0.001 0.000 0.358 211 F C -0.557 175.326 175.800 0.138 0.000 1.095 211 F CA -0.930 57.127 58.000 0.094 0.000 1.216 211 F CB 0.436 39.486 39.000 0.083 0.000 1.125 211 F HN 0.234 nan 8.300 nan 0.000 0.549 212 V N 8.745 128.249 119.914 -0.683 0.000 2.349 212 V HA 0.323 4.442 4.120 -0.002 0.000 0.284 212 V C -2.145 173.411 176.094 -0.897 0.000 1.014 212 V CA -1.755 60.188 62.300 -0.596 0.000 0.826 212 V CB 1.273 32.870 31.823 -0.377 0.000 1.009 212 V HN 0.659 nan 8.190 nan 0.000 0.431 213 P HA 0.233 nan 4.420 nan 0.000 0.271 213 P C 0.197 177.391 177.300 -0.176 0.000 1.216 213 P CA 0.075 62.914 63.100 -0.435 0.000 0.771 213 P CB 1.836 33.470 31.700 -0.111 0.000 0.864 214 L N 1.533 122.719 121.223 -0.062 0.000 2.526 214 L HA 0.320 4.659 4.340 -0.002 0.000 0.210 214 L C 1.261 178.248 176.870 0.195 0.000 1.048 214 L CA 0.633 55.507 54.840 0.058 0.000 0.852 214 L CB 0.075 42.136 42.059 0.002 0.000 1.128 214 L HN 0.402 nan 8.230 nan 0.000 0.482 215 K N -0.355 120.116 120.400 0.119 0.000 2.546 215 K HA 0.373 4.692 4.320 -0.002 0.000 0.264 215 K C -1.392 175.231 176.600 0.039 0.000 0.937 215 K CA -0.426 55.914 56.287 0.089 0.000 0.833 215 K CB 2.492 35.042 32.500 0.084 0.000 1.378 215 K HN -0.266 nan 8.250 nan 0.000 0.432 216 T N 2.218 116.737 114.554 -0.057 0.000 2.794 216 T HA 0.463 4.812 4.350 -0.002 0.000 0.280 216 T C -0.789 173.715 174.700 -0.326 0.000 0.987 216 T CA -0.657 61.276 62.100 -0.279 0.000 0.993 216 T CB 1.067 69.558 68.868 -0.628 0.000 0.939 216 T HN 0.387 nan 8.240 nan 0.000 0.449 217 V N 1.512 121.315 119.914 -0.185 0.000 2.823 217 V HA 0.679 4.798 4.120 -0.002 0.000 0.312 217 V C 0.979 177.105 176.094 0.053 0.000 1.072 217 V CA -1.100 61.209 62.300 0.014 0.000 0.937 217 V CB 2.021 33.897 31.823 0.088 0.000 1.013 217 V HN 0.577 nan 8.190 nan 0.000 0.430 218 K N 2.580 123.087 120.400 0.178 0.000 2.057 218 K HA 0.127 4.446 4.320 -0.002 0.000 0.206 218 K C 0.651 177.334 176.600 0.139 0.000 1.050 218 K CA 1.688 58.016 56.287 0.068 0.000 0.935 218 K CB -0.058 32.315 32.500 -0.211 0.000 0.715 218 K HN 0.805 nan 8.250 nan 0.000 0.439 219 K N -0.189 120.281 120.400 0.116 0.000 2.385 219 K HA 0.335 4.654 4.320 -0.002 0.000 0.248 219 K C -0.783 175.793 176.600 -0.041 0.000 0.955 219 K CA -0.797 55.527 56.287 0.062 0.000 0.816 219 K CB 1.793 34.326 32.500 0.054 0.000 1.250 219 K HN -0.067 nan 8.250 nan 0.000 0.434 220 M N 3.758 123.227 119.600 -0.219 0.000 2.754 220 M HA 0.095 4.574 4.480 -0.002 0.000 0.327 220 M C -0.932 175.306 176.300 -0.103 0.000 1.288 220 M CA -0.853 54.312 55.300 -0.226 0.000 1.324 220 M CB -0.135 32.176 32.600 -0.482 0.000 1.169 220 M HN 0.595 nan 8.290 nan 0.000 0.494 221 D N 0.865 121.269 120.400 0.007 0.000 2.372 221 D HA 0.033 4.672 4.640 -0.002 0.000 0.243 221 D C 1.051 177.328 176.300 -0.038 0.000 1.121 221 D CA -0.204 53.810 54.000 0.023 0.000 0.898 221 D CB 0.723 41.654 40.800 0.218 0.000 1.202 221 D HN 0.563 nan 8.370 nan 0.000 0.428 222 E N 1.067 121.151 120.200 -0.193 0.000 2.197 222 E HA -0.399 3.950 4.350 -0.002 0.000 0.205 222 E C 1.164 177.687 176.600 -0.129 0.000 1.029 222 E CA 1.694 57.967 56.400 -0.213 0.000 0.828 222 E CB -0.873 28.636 29.700 -0.318 0.000 0.737 222 E HN 0.655 nan 8.360 nan 0.000 0.464 223 Y N 0.222 120.539 120.300 0.028 0.000 2.070 223 Y HA -0.130 4.420 4.550 -0.001 0.000 0.280 223 Y C 2.317 178.274 175.900 0.094 0.000 1.148 223 Y CA 1.100 59.229 58.100 0.048 0.000 1.125 223 Y CB -0.970 37.507 38.460 0.028 0.000 0.975 223 Y HN 0.068 nan 8.280 nan 0.000 0.492 224 L N -0.544 120.851 121.223 0.286 0.000 2.079 224 L HA -0.213 4.127 4.340 -0.002 0.000 0.210 224 L C 2.668 179.682 176.870 0.241 0.000 1.081 224 L CA 1.815 56.813 54.840 0.263 0.000 0.752 224 L CB -1.093 41.072 42.059 0.178 0.000 0.896 224 L HN 0.265 nan 8.230 nan 0.000 0.433 225 S N -1.072 114.697 115.700 0.115 0.000 2.382 225 S HA -0.180 4.289 4.470 -0.002 0.000 0.228 225 S C 1.635 176.269 174.600 0.056 0.000 1.027 225 S CA 1.530 59.758 58.200 0.047 0.000 0.991 225 S CB -0.246 62.941 63.200 -0.021 0.000 0.823 225 S HN 0.524 nan 8.310 nan 0.000 0.469 226 D N 0.166 120.619 120.400 0.087 0.000 2.162 226 D HA -0.012 4.627 4.640 -0.002 0.000 0.203 226 D C 1.534 177.901 176.300 0.112 0.000 0.967 226 D CA 0.669 54.709 54.000 0.067 0.000 0.840 226 D CB -0.497 40.344 40.800 0.069 0.000 0.972 226 D HN 0.525 nan 8.370 nan 0.000 0.482 227 F N 2.072 122.071 119.950 0.082 0.000 2.134 227 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 227 F C 2.098 178.014 175.800 0.192 0.000 1.097 227 F CA 1.471 59.567 58.000 0.159 0.000 1.264 227 F CB -0.249 38.856 39.000 0.175 0.000 1.001 227 F HN -0.070 nan 8.300 nan 0.000 0.479 228 A N 0.156 122.904 122.820 -0.120 0.000 1.930 228 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 228 A C 2.325 179.802 177.584 -0.178 0.000 1.175 228 A CA 1.685 53.591 52.037 -0.218 0.000 0.627 228 A CB -0.771 18.218 19.000 -0.018 0.000 0.815 228 A HN 0.480 nan 8.150 nan 0.000 0.443 229 K N -0.375 119.945 120.400 -0.133 0.000 2.103 229 K HA -0.114 4.205 4.320 -0.002 0.000 0.204 229 K C 1.716 178.107 176.600 -0.348 0.000 1.052 229 K CA 1.141 57.320 56.287 -0.180 0.000 0.945 229 K CB 0.014 32.447 32.500 -0.111 0.000 0.722 229 K HN 0.215 nan 8.250 nan 0.000 0.443 230 K N -0.044 120.165 120.400 -0.318 0.000 2.097 230 K HA -0.115 4.204 4.320 -0.002 0.000 0.205 230 K C 1.572 177.788 176.600 -0.639 0.000 1.050 230 K CA 1.275 57.284 56.287 -0.463 0.000 0.938 230 K CB -0.265 31.975 32.500 -0.433 0.000 0.718 230 K HN 0.157 nan 8.250 nan 0.000 0.442 231 F N 0.805 120.520 119.950 -0.392 0.000 2.660 231 F HA 0.145 4.672 4.527 -0.001 0.000 0.302 231 F C 0.066 175.771 175.800 -0.158 0.000 1.103 231 F CA -0.144 57.683 58.000 -0.287 0.000 1.340 231 F CB -0.341 38.426 39.000 -0.388 0.000 1.048 231 F HN 0.150 nan 8.300 nan 0.000 0.551 232 H N -0.088 118.985 119.070 0.004 0.000 2.791 232 H HA -0.161 4.394 4.556 -0.002 0.000 0.302 232 H C 0.285 175.632 175.328 0.031 0.000 1.198 232 H CA 0.271 56.327 56.048 0.013 0.000 1.145 232 H CB -1.762 28.016 29.762 0.027 0.000 1.385 232 H HN 0.238 nan 8.280 nan 0.000 0.409 233 L N 0.397 121.658 121.223 0.062 0.000 2.439 233 L HA 0.264 4.603 4.340 -0.002 0.000 0.261 233 L C 1.173 178.108 176.870 0.108 0.000 1.153 233 L CA 0.099 54.982 54.840 0.072 0.000 0.808 233 L CB 0.988 43.037 42.059 -0.015 0.000 1.126 233 L HN 0.039 nan 8.230 nan 0.000 0.460 234 T N 0.146 114.814 114.554 0.190 0.000 2.859 234 T HA 0.471 4.820 4.350 -0.002 0.000 0.281 234 T C -0.133 174.644 174.700 0.128 0.000 1.005 234 T CA -0.553 61.632 62.100 0.141 0.000 1.025 234 T CB 1.524 70.496 68.868 0.173 0.000 0.977 234 T HN 0.727 nan 8.240 nan 0.000 0.458 235 T N 0.622 115.161 114.554 -0.024 0.000 2.829 235 T HA 0.675 5.024 4.350 -0.002 0.000 0.280 235 T C -0.659 173.960 174.700 -0.134 0.000 0.999 235 T CA -1.007 61.098 62.100 0.009 0.000 0.983 235 T CB 1.189 70.087 68.868 0.050 0.000 0.968 235 T HN 0.472 nan 8.240 nan 0.000 0.446 236 N N 1.602 120.246 118.700 -0.092 0.000 2.480 236 N HA 0.229 4.968 4.740 -0.002 0.000 0.289 236 N C -0.900 174.589 175.510 -0.034 0.000 1.073 236 N CA -0.611 52.339 53.050 -0.166 0.000 0.885 236 N CB 2.055 40.300 38.487 -0.404 0.000 1.421 236 N HN 0.879 nan 8.380 nan 0.000 0.503 237 E N 2.259 122.415 120.200 -0.073 0.000 2.384 237 E HA 0.194 4.543 4.350 -0.002 0.000 0.266 237 E C -0.979 175.506 176.600 -0.190 0.000 1.012 237 E CA 0.210 56.455 56.400 -0.259 0.000 0.901 237 E CB 0.618 30.174 29.700 -0.240 0.000 0.967 237 E HN 0.481 nan 8.360 nan 0.000 0.435 238 T N 3.150 117.565 114.554 -0.231 0.000 2.900 238 T HA 0.205 4.554 4.350 -0.002 0.000 0.303 238 T C -1.137 173.488 174.700 -0.126 0.000 1.142 238 T CA -0.722 61.304 62.100 -0.123 0.000 1.007 238 T CB 1.281 70.114 68.868 -0.059 0.000 1.156 238 T HN 0.553 nan 8.240 nan 0.000 0.490 239 E N 1.464 121.622 120.200 -0.070 0.000 2.373 239 E HA 0.515 4.864 4.350 -0.002 0.000 0.267 239 E C -0.682 175.913 176.600 -0.009 0.000 1.032 239 E CA -0.284 56.085 56.400 -0.051 0.000 0.889 239 E CB 1.299 30.978 29.700 -0.035 0.000 0.984 239 E HN 0.442 nan 8.360 nan 0.000 0.425 240 S N 1.345 117.049 115.700 0.007 0.000 2.547 240 S HA 0.338 4.807 4.470 -0.002 0.000 0.270 240 S C -1.186 173.448 174.600 0.058 0.000 1.150 240 S CA -0.940 57.313 58.200 0.088 0.000 0.850 240 S CB 1.248 64.558 63.200 0.184 0.000 1.118 240 S HN 0.449 nan 8.310 nan 0.000 0.461 241 R N 2.341 122.885 120.500 0.073 0.000 2.538 241 R HA 0.302 4.641 4.340 -0.002 0.000 0.282 241 R C -0.434 175.784 176.300 -0.136 0.000 1.009 241 R CA 0.650 56.714 56.100 -0.060 0.000 1.063 241 R CB -0.388 29.899 30.300 -0.023 0.000 0.945 241 R HN 0.627 nan 8.270 nan 0.000 0.414 242 N N 2.385 120.886 118.700 -0.331 0.000 2.240 242 N HA 0.306 5.045 4.740 -0.002 0.000 0.302 242 N C -1.891 173.312 175.510 -0.511 0.000 1.106 242 N CA -0.570 52.337 53.050 -0.238 0.000 0.778 242 N CB 0.886 39.330 38.487 -0.073 0.000 1.431 242 N HN 0.488 nan 8.380 nan 0.000 0.479 243 Y N 2.631 123.050 120.300 0.200 0.000 2.646 243 Y HA 0.354 4.903 4.550 -0.001 0.000 0.334 243 Y C -1.724 174.223 175.900 0.078 0.000 1.004 243 Y CA -1.724 56.421 58.100 0.076 0.000 1.301 243 Y CB 1.909 40.349 38.460 -0.035 0.000 1.093 243 Y HN 0.603 nan 8.280 nan 0.000 0.530 244 P HA -0.215 nan 4.420 nan 0.000 0.218 244 P C 1.085 178.435 177.300 0.084 0.000 1.146 244 P CA 1.558 64.718 63.100 0.099 0.000 0.820 244 P CB 0.361 32.096 31.700 0.059 0.000 0.778 245 L N -2.428 118.836 121.223 0.069 0.000 2.592 245 L HA 0.052 4.391 4.340 -0.002 0.000 0.227 245 L C 0.940 177.780 176.870 -0.051 0.000 1.127 245 L CA 0.409 55.252 54.840 0.006 0.000 0.884 245 L CB -0.530 41.513 42.059 -0.026 0.000 1.065 245 L HN 0.032 nan 8.230 nan 0.000 0.457 246 E N 0.533 120.737 120.200 0.007 0.000 3.229 246 E HA -0.358 3.991 4.350 -0.002 0.000 0.354 246 E C 1.131 177.581 176.600 -0.249 0.000 1.487 246 E CA 1.671 58.045 56.400 -0.044 0.000 1.617 246 E CB -0.869 28.837 29.700 0.009 0.000 1.768 246 E HN 0.255 nan 8.360 nan 0.000 0.497 247 K N 1.116 121.325 120.400 -0.319 0.000 2.362 247 K HA 0.076 4.395 4.320 -0.002 0.000 0.200 247 K C 1.987 178.112 176.600 -0.791 0.000 1.046 247 K CA 0.996 56.988 56.287 -0.491 0.000 0.952 247 K CB -0.131 32.181 32.500 -0.313 0.000 0.753 247 K HN 0.438 nan 8.250 nan 0.000 0.466 248 A N 1.382 123.633 122.820 -0.949 0.000 2.121 248 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 248 A C 1.794 179.183 177.584 -0.325 0.000 1.154 248 A CA 1.645 53.175 52.037 -0.845 0.000 0.679 248 A CB -0.355 18.370 19.000 -0.458 0.000 0.795 248 A HN 0.383 nan 8.150 nan 0.000 0.458 249 T N -4.690 109.689 114.554 -0.291 0.000 3.231 249 T HA 0.257 4.606 4.350 -0.002 0.000 0.292 249 T C 1.209 175.751 174.700 -0.263 0.000 1.001 249 T CA 0.541 62.530 62.100 -0.185 0.000 0.920 249 T CB 0.239 69.026 68.868 -0.134 0.000 1.140 249 T HN 0.120 nan 8.240 nan 0.000 0.525 250 S N 2.097 117.554 115.700 -0.406 0.000 2.359 250 S HA -0.136 4.333 4.470 -0.002 0.000 0.224 250 S C 1.651 175.950 174.600 -0.503 0.000 1.035 250 S CA 1.750 59.556 58.200 -0.657 0.000 1.018 250 S CB -0.410 62.133 63.200 -1.095 0.000 0.876 250 S HN 0.769 nan 8.310 nan 0.000 0.448 251 H N 0.932 119.902 119.070 -0.168 0.000 2.357 251 H HA 0.128 4.683 4.556 -0.001 0.000 0.301 251 H C 2.138 177.522 175.328 0.093 0.000 1.082 251 H CA 1.016 57.052 56.048 -0.020 0.000 1.342 251 H CB -0.342 29.413 29.762 -0.011 0.000 1.389 251 H HN 0.144 nan 8.280 nan 0.000 0.511 252 L N 0.278 121.697 121.223 0.327 0.000 1.994 252 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 252 L C 1.804 178.735 176.870 0.100 0.000 1.071 252 L CA 1.592 56.589 54.840 0.261 0.000 0.745 252 L CB -0.251 41.859 42.059 0.085 0.000 0.892 252 L HN 0.315 nan 8.230 nan 0.000 0.431 253 L N -1.116 120.090 121.223 -0.029 0.000 2.131 253 L HA 0.115 4.454 4.340 -0.002 0.000 0.206 253 L C 1.535 178.341 176.870 -0.107 0.000 1.087 253 L CA 0.617 55.418 54.840 -0.066 0.000 0.767 253 L CB -0.884 41.080 42.059 -0.158 0.000 0.917 253 L HN 0.540 nan 8.230 nan 0.000 0.441 254 G N -0.191 108.492 108.800 -0.194 0.000 2.512 254 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.254 254 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.254 254 G C -0.576 174.249 174.900 -0.125 0.000 1.199 254 G CA 0.172 45.178 45.100 -0.157 0.000 0.941 254 G HN 0.447 nan 8.290 nan 0.000 0.569 255 Y N -3.144 117.085 120.300 -0.119 0.000 2.818 255 Y HA 0.707 5.256 4.550 -0.002 0.000 0.341 255 Y C -0.127 175.821 175.900 0.080 0.000 1.283 255 Y CA -0.605 57.495 58.100 0.000 0.000 1.075 255 Y CB 0.555 38.966 38.460 -0.080 0.000 1.370 255 Y HN 1.764 nan 8.280 nan 0.000 0.448 256 V N -0.661 119.415 119.914 0.270 0.000 3.019 256 V HA 1.123 5.243 4.120 -0.002 0.000 0.317 256 V C -0.202 176.031 176.094 0.231 0.000 1.094 256 V CA -0.310 62.086 62.300 0.160 0.000 1.000 256 V CB 1.233 33.169 31.823 0.188 0.000 1.060 256 V HN 1.810 nan 8.190 nan 0.000 0.443 257 G N 0.558 109.448 108.800 0.149 0.000 2.632 257 G HA2 0.639 4.598 3.960 -0.002 0.000 0.292 257 G HA3 0.639 4.598 3.960 -0.002 0.000 0.292 257 G C -3.454 171.504 174.900 0.097 0.000 1.465 257 G CA -0.958 44.237 45.100 0.158 0.000 0.824 257 G HN 0.750 nan 8.290 nan 0.000 0.509 258 P HA 0.164 nan 4.420 nan 0.000 0.265 258 P C 0.356 177.659 177.300 0.005 0.000 1.193 258 P CA -0.062 63.072 63.100 0.056 0.000 0.765 258 P CB 1.402 33.139 31.700 0.061 0.000 0.823 259 I N 2.769 123.325 120.570 -0.023 0.000 3.004 259 I HA 0.037 4.206 4.170 -0.002 0.000 0.287 259 I C 0.570 176.631 176.117 -0.093 0.000 1.144 259 I CA -0.001 61.230 61.300 -0.114 0.000 1.353 259 I CB 0.574 38.485 38.000 -0.149 0.000 1.417 259 I HN 0.501 nan 8.210 nan 0.000 0.602 260 N N 1.164 119.780 118.700 -0.140 0.000 2.701 260 N HA 0.274 5.013 4.740 -0.002 0.000 0.290 260 N C 0.163 175.614 175.510 -0.099 0.000 1.338 260 N CA -0.163 52.832 53.050 -0.092 0.000 0.799 260 N CB 0.980 39.419 38.487 -0.080 0.000 1.491 260 N HN 0.506 nan 8.380 nan 0.000 0.540 261 S N -0.742 114.922 115.700 -0.061 0.000 2.382 261 S HA -0.190 4.279 4.470 -0.002 0.000 0.228 261 S C 1.115 175.680 174.600 -0.058 0.000 1.027 261 S CA 1.083 59.255 58.200 -0.048 0.000 0.991 261 S CB -0.742 62.442 63.200 -0.027 0.000 0.823 261 S HN 0.650 nan 8.310 nan 0.000 0.469 262 E N 1.589 121.749 120.200 -0.066 0.000 2.038 262 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 262 E C 2.270 178.818 176.600 -0.086 0.000 1.000 262 E CA 1.591 57.954 56.400 -0.062 0.000 0.803 262 E CB -0.304 29.361 29.700 -0.059 0.000 0.750 262 E HN 0.699 nan 8.360 nan 0.000 0.448 263 E N 0.809 120.906 120.200 -0.171 0.000 2.118 263 E HA -0.177 4.172 4.350 -0.002 0.000 0.195 263 E C 2.213 178.675 176.600 -0.231 0.000 0.992 263 E CA 0.702 56.916 56.400 -0.311 0.000 0.804 263 E CB -0.115 29.187 29.700 -0.664 0.000 0.741 263 E HN 0.206 nan 8.360 nan 0.000 0.458 264 L N 0.756 121.880 121.223 -0.166 0.000 2.079 264 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 264 L C 2.214 179.095 176.870 0.018 0.000 1.081 264 L CA 1.309 56.118 54.840 -0.052 0.000 0.752 264 L CB -0.279 41.761 42.059 -0.032 0.000 0.896 264 L HN 0.038 nan 8.230 nan 0.000 0.433 265 K N -0.488 119.915 120.400 0.004 0.000 2.366 265 K HA -0.018 4.301 4.320 -0.002 0.000 0.198 265 K C 0.456 177.079 176.600 0.037 0.000 1.044 265 K CA 0.221 56.520 56.287 0.020 0.000 0.973 265 K CB 0.094 32.597 32.500 0.005 0.000 0.767 265 K HN 0.397 nan 8.250 nan 0.000 0.475 266 Q N 1.559 121.397 119.800 0.063 0.000 2.313 266 Q HA -0.022 4.318 4.340 -0.002 0.000 0.266 266 Q C 0.987 177.027 176.000 0.067 0.000 0.989 266 Q CA -0.223 55.628 55.803 0.080 0.000 0.890 266 Q CB 1.015 29.842 28.738 0.149 0.000 1.200 266 Q HN 0.077 nan 8.270 nan 0.000 0.396 267 K N 3.279 123.689 120.400 0.016 0.000 2.089 267 K HA -0.261 4.058 4.320 -0.002 0.000 0.210 267 K C 0.841 177.410 176.600 -0.053 0.000 1.048 267 K CA 1.788 58.070 56.287 -0.008 0.000 0.926 267 K CB -0.331 32.156 32.500 -0.022 0.000 0.714 267 K HN 0.604 nan 8.250 nan 0.000 0.448 268 E N 0.006 120.126 120.200 -0.135 0.000 2.331 268 E HA -0.167 4.182 4.350 -0.002 0.000 0.199 268 E C 0.857 177.110 176.600 -0.578 0.000 1.008 268 E CA 1.040 57.234 56.400 -0.345 0.000 0.843 268 E CB -0.270 29.153 29.700 -0.463 0.000 0.761 268 E HN 0.578 nan 8.360 nan 0.000 0.507 269 Y N 0.443 120.654 120.300 -0.150 0.000 2.584 269 Y HA 0.197 4.746 4.550 -0.002 0.000 0.254 269 Y C 0.219 176.158 175.900 0.067 0.000 1.177 269 Y CA -0.436 57.513 58.100 -0.252 0.000 1.216 269 Y CB 0.540 38.737 38.460 -0.438 0.000 1.172 269 Y HN -0.270 nan 8.280 nan 0.000 0.529 270 K N 0.749 121.243 120.400 0.156 0.000 2.436 270 K HA 0.272 4.591 4.320 -0.002 0.000 0.282 270 K C 0.993 177.709 176.600 0.194 0.000 1.044 270 K CA 1.065 57.440 56.287 0.147 0.000 1.028 270 K CB 0.261 32.807 32.500 0.076 0.000 0.919 270 K HN 0.527 nan 8.250 nan 0.000 0.474 271 G N 2.498 111.406 108.800 0.180 0.000 2.201 271 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.212 271 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.212 271 G C -0.554 174.427 174.900 0.134 0.000 0.994 271 G CA -0.570 44.605 45.100 0.126 0.000 0.644 271 G HN 0.507 nan 8.290 nan 0.000 0.508 272 Y N 2.564 122.905 120.300 0.068 0.000 2.377 272 Y HA 0.486 5.035 4.550 -0.002 0.000 0.330 272 Y C 1.332 177.254 175.900 0.037 0.000 1.108 272 Y CA -0.218 57.926 58.100 0.073 0.000 1.308 272 Y CB 0.732 39.283 38.460 0.152 0.000 1.216 272 Y HN -0.045 nan 8.280 nan 0.000 0.518 273 K N 2.538 123.001 120.400 0.104 0.000 2.276 273 K HA -0.020 4.299 4.320 -0.002 0.000 0.259 273 K C 0.329 176.977 176.600 0.082 0.000 1.001 273 K CA -0.078 56.247 56.287 0.063 0.000 0.927 273 K CB 0.595 33.103 32.500 0.014 0.000 0.969 273 K HN 0.704 nan 8.250 nan 0.000 0.490 274 D N 1.058 121.488 120.400 0.050 0.000 2.312 274 D HA -0.137 4.502 4.640 -0.002 0.000 0.211 274 D C 0.997 177.315 176.300 0.031 0.000 0.964 274 D CA 1.101 55.122 54.000 0.036 0.000 0.877 274 D CB 0.119 40.933 40.800 0.023 0.000 0.924 274 D HN 0.571 nan 8.370 nan 0.000 0.515 275 D N 0.368 120.787 120.400 0.031 0.000 2.349 275 D HA 0.086 4.725 4.640 -0.002 0.000 0.214 275 D C 0.659 176.979 176.300 0.033 0.000 1.063 275 D CA -0.221 53.797 54.000 0.030 0.000 0.847 275 D CB -0.093 40.722 40.800 0.026 0.000 0.933 275 D HN -0.070 nan 8.370 nan 0.000 0.513 276 A N 0.926 123.770 122.820 0.041 0.000 2.520 276 A HA 0.382 4.701 4.320 -0.002 0.000 0.235 276 A C 0.517 178.147 177.584 0.077 0.000 1.065 276 A CA -0.200 51.864 52.037 0.046 0.000 0.764 276 A CB 0.425 19.500 19.000 0.126 0.000 1.002 276 A HN 0.357 nan 8.150 nan 0.000 0.502 277 V N 1.820 121.785 119.914 0.084 0.000 2.370 277 V HA 0.739 4.858 4.120 -0.002 0.000 0.283 277 V C -0.113 176.080 176.094 0.164 0.000 1.023 277 V CA -0.581 61.793 62.300 0.123 0.000 0.857 277 V CB 0.296 32.212 31.823 0.153 0.000 0.985 277 V HN 0.901 nan 8.190 nan 0.000 0.443 278 I N 1.607 122.260 120.570 0.139 0.000 2.957 278 I HA 0.965 5.134 4.170 -0.002 0.000 0.310 278 I C 0.589 176.762 176.117 0.095 0.000 1.063 278 I CA -0.966 60.435 61.300 0.168 0.000 1.033 278 I CB 2.141 40.242 38.000 0.167 0.000 1.230 278 I HN 0.752 nan 8.210 nan 0.000 0.447 279 G N 2.363 111.222 108.800 0.100 0.000 2.398 279 G HA2 0.189 4.148 3.960 -0.002 0.000 0.246 279 G HA3 0.189 4.148 3.960 -0.002 0.000 0.246 279 G C 0.276 175.118 174.900 -0.097 0.000 1.289 279 G CA -0.418 44.685 45.100 0.005 0.000 0.869 279 G HN 0.729 nan 8.290 nan 0.000 0.543 280 K N 0.746 120.965 120.400 -0.301 0.000 2.348 280 K HA 0.169 4.488 4.320 -0.002 0.000 0.194 280 K C 0.849 177.217 176.600 -0.387 0.000 1.052 280 K CA 0.830 56.885 56.287 -0.387 0.000 1.004 280 K CB 0.582 32.711 32.500 -0.617 0.000 0.873 280 K HN 0.522 nan 8.250 nan 0.000 0.523 281 K N -0.927 119.213 120.400 -0.432 0.000 2.533 281 K HA 0.401 4.720 4.320 -0.002 0.000 0.284 281 K C -0.032 176.470 176.600 -0.163 0.000 1.025 281 K CA -0.242 55.888 56.287 -0.261 0.000 0.900 281 K CB 2.142 34.493 32.500 -0.248 0.000 1.519 281 K HN 0.123 nan 8.250 nan 0.000 0.432 282 G N 0.555 109.314 108.800 -0.068 0.000 2.578 282 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.275 282 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.275 282 G C 0.647 175.577 174.900 0.048 0.000 1.271 282 G CA 0.296 45.414 45.100 0.031 0.000 0.941 282 G HN 0.484 nan 8.290 nan 0.000 0.564 283 L N 0.470 121.768 121.223 0.124 0.000 2.201 283 L HA -0.014 4.325 4.340 -0.002 0.000 0.212 283 L C 2.919 179.869 176.870 0.133 0.000 1.105 283 L CA 1.570 56.513 54.840 0.171 0.000 0.775 283 L CB -0.448 41.754 42.059 0.238 0.000 0.913 283 L HN 0.585 nan 8.230 nan 0.000 0.440 284 E N 0.462 120.716 120.200 0.091 0.000 2.118 284 E HA -0.273 4.076 4.350 -0.002 0.000 0.195 284 E C 2.036 178.672 176.600 0.061 0.000 0.992 284 E CA 1.311 57.770 56.400 0.098 0.000 0.804 284 E CB 0.007 29.758 29.700 0.085 0.000 0.741 284 E HN 0.461 nan 8.360 nan 0.000 0.458 285 K N 0.442 120.836 120.400 -0.010 0.000 2.044 285 K HA -0.080 4.239 4.320 -0.002 0.000 0.204 285 K C 2.282 178.831 176.600 -0.085 0.000 1.045 285 K CA 0.269 56.534 56.287 -0.037 0.000 0.951 285 K CB -0.109 32.338 32.500 -0.089 0.000 0.738 285 K HN -0.031 nan 8.250 nan 0.000 0.443 286 L N 0.830 121.953 121.223 -0.165 0.000 2.043 286 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 286 L C 0.852 177.391 176.870 -0.552 0.000 1.075 286 L CA 1.869 56.463 54.840 -0.410 0.000 0.752 286 L CB -0.330 41.405 42.059 -0.540 0.000 0.891 286 L HN 0.273 nan 8.230 nan 0.000 0.432 287 Y N -1.474 118.844 120.300 0.031 0.000 2.751 287 Y HA 0.129 4.678 4.550 -0.002 0.000 0.289 287 Y C 1.502 177.440 175.900 0.063 0.000 1.110 287 Y CA -0.148 57.975 58.100 0.039 0.000 1.251 287 Y CB 0.010 38.498 38.460 0.046 0.000 1.178 287 Y HN 0.225 nan 8.280 nan 0.000 0.540 288 D N 1.095 121.586 120.400 0.152 0.000 2.133 288 D HA -0.240 4.399 4.640 -0.002 0.000 0.195 288 D C 2.213 178.641 176.300 0.214 0.000 0.997 288 D CA 1.645 55.760 54.000 0.193 0.000 0.840 288 D CB 0.298 41.227 40.800 0.215 0.000 0.947 288 D HN 0.233 nan 8.370 nan 0.000 0.452 289 K N 0.122 120.641 120.400 0.199 0.000 2.032 289 K HA -0.192 4.127 4.320 -0.002 0.000 0.209 289 K C 2.012 178.674 176.600 0.103 0.000 1.048 289 K CA 1.309 57.688 56.287 0.153 0.000 0.927 289 K CB 0.067 32.642 32.500 0.125 0.000 0.712 289 K HN 0.076 nan 8.250 nan 0.000 0.441 290 K N 0.259 120.736 120.400 0.128 0.000 2.147 290 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 290 K C 1.972 178.622 176.600 0.083 0.000 1.049 290 K CA 1.121 57.462 56.287 0.090 0.000 0.936 290 K CB -0.019 32.531 32.500 0.084 0.000 0.722 290 K HN 0.219 nan 8.250 nan 0.000 0.446 291 L N 0.710 122.003 121.223 0.117 0.000 2.446 291 L HA -0.014 4.325 4.340 -0.002 0.000 0.219 291 L C 1.047 178.007 176.870 0.149 0.000 1.116 291 L CA 0.034 54.944 54.840 0.117 0.000 0.844 291 L CB -0.127 42.014 42.059 0.137 0.000 0.970 291 L HN 0.128 nan 8.230 nan 0.000 0.457 292 Q N 0.964 120.847 119.800 0.139 0.000 2.479 292 Q HA 0.051 4.390 4.340 -0.002 0.000 0.267 292 Q C -0.473 175.623 176.000 0.161 0.000 1.071 292 Q CA 0.746 56.627 55.803 0.129 0.000 0.935 292 Q CB 0.707 29.413 28.738 -0.053 0.000 1.295 292 Q HN 0.489 nan 8.270 nan 0.000 0.476 293 H N -2.344 116.710 119.070 -0.027 0.000 2.990 293 H HA 0.722 5.277 4.556 -0.002 0.000 0.336 293 H C -1.297 174.014 175.328 -0.027 0.000 1.306 293 H CA -1.022 55.012 56.048 -0.023 0.000 1.118 293 H CB 1.736 31.496 29.762 -0.002 0.000 1.856 293 H HN 0.497 nan 8.280 nan 0.000 0.538 294 E N 0.963 121.154 120.200 -0.015 0.000 2.291 294 E HA 0.189 4.538 4.350 -0.002 0.000 0.276 294 E C -1.321 175.292 176.600 0.023 0.000 0.896 294 E CA -0.903 55.457 56.400 -0.067 0.000 0.774 294 E CB 1.736 31.395 29.700 -0.068 0.000 1.227 294 E HN 0.615 nan 8.360 nan 0.000 0.413 295 D N 1.758 122.184 120.400 0.043 0.000 2.368 295 D HA 0.308 4.947 4.640 -0.002 0.000 0.240 295 D C 0.279 176.603 176.300 0.040 0.000 1.169 295 D CA 0.377 54.419 54.000 0.069 0.000 0.906 295 D CB 1.184 42.039 40.800 0.091 0.000 1.187 295 D HN 0.486 nan 8.370 nan 0.000 0.435 296 G N -0.757 108.053 108.800 0.017 0.000 2.887 296 G HA2 0.660 4.619 3.960 -0.002 0.000 0.277 296 G HA3 0.660 4.619 3.960 -0.002 0.000 0.277 296 G C -1.464 173.448 174.900 0.019 0.000 1.346 296 G CA -0.639 44.408 45.100 -0.088 0.000 1.058 296 G HN 0.495 nan 8.290 nan 0.000 0.535 297 Y N -2.437 117.887 120.300 0.040 0.000 2.638 297 Y HA 0.840 5.389 4.550 -0.002 0.000 0.335 297 Y C -0.720 175.181 175.900 0.001 0.000 1.155 297 Y CA -1.767 56.350 58.100 0.028 0.000 1.046 297 Y CB 1.504 40.008 38.460 0.072 0.000 1.303 297 Y HN 0.705 nan 8.280 nan 0.000 0.460 298 R N 1.180 121.818 120.500 0.231 0.000 2.651 298 R HA 0.818 5.157 4.340 -0.002 0.000 0.278 298 R C -2.425 173.908 176.300 0.055 0.000 1.010 298 R CA -0.931 55.245 56.100 0.126 0.000 0.896 298 R CB 2.504 32.835 30.300 0.052 0.000 1.211 298 R HN 0.742 nan 8.270 nan 0.000 0.456 299 V N 3.530 123.461 119.914 0.029 0.000 2.407 299 V HA 0.456 4.575 4.120 -0.002 0.000 0.291 299 V C -0.177 175.916 176.094 -0.003 0.000 1.018 299 V CA -0.424 61.848 62.300 -0.047 0.000 0.842 299 V CB 1.647 33.415 31.823 -0.092 0.000 0.996 299 V HN 0.996 nan 8.190 nan 0.000 0.426 300 T N 2.664 117.219 114.554 0.002 0.000 2.907 300 T HA 0.766 5.115 4.350 -0.002 0.000 0.290 300 T C -0.671 174.015 174.700 -0.025 0.000 1.066 300 T CA -0.770 61.327 62.100 -0.005 0.000 1.012 300 T CB 2.030 70.881 68.868 -0.029 0.000 1.184 300 T HN 0.275 nan 8.240 nan 0.000 0.522 301 I N 1.672 122.228 120.570 -0.025 0.000 2.339 301 I HA 0.525 4.694 4.170 -0.002 0.000 0.290 301 I C -0.845 175.190 176.117 -0.136 0.000 0.994 301 I CA -1.081 60.195 61.300 -0.040 0.000 1.191 301 I CB 1.772 39.805 38.000 0.056 0.000 1.343 301 I HN 0.398 nan 8.210 nan 0.000 0.458 302 V N 5.096 124.860 119.914 -0.250 0.000 2.604 302 V HA 0.281 4.400 4.120 -0.002 0.000 0.305 302 V C -0.225 175.739 176.094 -0.217 0.000 1.043 302 V CA -0.940 61.160 62.300 -0.334 0.000 0.888 302 V CB 2.086 33.441 31.823 -0.781 0.000 0.995 302 V HN 0.589 nan 8.190 nan 0.000 0.429 303 D N 3.066 123.371 120.400 -0.159 0.000 2.425 303 D HA 0.114 4.754 4.640 -0.002 0.000 0.247 303 D C -0.125 176.125 176.300 -0.082 0.000 1.147 303 D CA -0.063 53.873 54.000 -0.106 0.000 0.879 303 D CB 1.086 41.833 40.800 -0.089 0.000 1.179 303 D HN 0.510 nan 8.370 nan 0.000 0.456 307 N N 1.850 120.537 118.700 -0.021 0.000 2.708 307 N HA -0.122 4.617 4.740 -0.002 0.000 0.251 307 N C -0.790 174.680 175.510 -0.067 0.000 1.123 307 N CA 1.435 54.468 53.050 -0.028 0.000 0.739 307 N CB -1.649 36.858 38.487 0.033 0.000 1.113 307 N HN 0.739 nan 8.380 nan 0.000 0.561 308 T N 1.388 115.896 114.554 -0.076 0.000 2.901 308 T HA 0.330 4.679 4.350 -0.002 0.000 0.301 308 T C 1.092 175.721 174.700 -0.119 0.000 1.012 308 T CA -0.121 61.929 62.100 -0.083 0.000 1.135 308 T CB 1.216 70.039 68.868 -0.075 0.000 0.936 308 T HN 0.082 nan 8.240 nan 0.000 0.539 309 I N 2.936 123.440 120.570 -0.110 0.000 2.363 309 I HA 0.201 4.370 4.170 -0.002 0.000 0.292 309 I C 1.359 177.384 176.117 -0.154 0.000 1.075 309 I CA -0.438 60.786 61.300 -0.126 0.000 1.333 309 I CB 0.842 38.789 38.000 -0.088 0.000 1.415 309 I HN 0.797 nan 8.210 nan 0.000 0.502 310 A N 6.414 129.117 122.820 -0.195 0.000 1.935 310 A HA 0.062 4.381 4.320 -0.002 0.000 0.214 310 A C 0.779 178.011 177.584 -0.587 0.000 1.178 310 A CA 1.133 52.961 52.037 -0.350 0.000 0.640 310 A CB 0.053 18.871 19.000 -0.303 0.000 0.825 310 A HN 0.716 nan 8.150 nan 0.000 0.447 311 H N -2.172 116.860 119.070 -0.063 0.000 3.046 311 H HA 0.329 4.884 4.556 -0.001 0.000 0.361 311 H C -1.416 173.884 175.328 -0.048 0.000 1.235 311 H CA -0.473 55.545 56.048 -0.051 0.000 1.146 311 H CB 1.176 30.908 29.762 -0.050 0.000 1.859 311 H HN 0.002 nan 8.280 nan 0.000 0.548 312 T N 3.186 117.800 114.554 0.101 0.000 2.770 312 T HA 0.260 4.609 4.350 -0.002 0.000 0.297 312 T C 1.729 176.455 174.700 0.043 0.000 0.997 312 T CA -0.461 61.668 62.100 0.047 0.000 0.949 312 T CB 0.526 69.409 68.868 0.025 0.000 0.941 312 T HN 0.328 nan 8.240 nan 0.000 0.457 313 L N 3.138 124.378 121.223 0.029 0.000 2.102 313 L HA 0.370 4.709 4.340 -0.002 0.000 0.202 313 L C 0.439 177.325 176.870 0.026 0.000 1.076 313 L CA 1.036 55.882 54.840 0.009 0.000 0.761 313 L CB 0.029 42.085 42.059 -0.006 0.000 0.921 313 L HN 0.505 nan 8.230 nan 0.000 0.444 314 I N -0.978 119.622 120.570 0.049 0.000 2.722 314 I HA 0.291 4.460 4.170 -0.002 0.000 0.295 314 I C -0.883 175.288 176.117 0.091 0.000 1.161 314 I CA -0.471 60.883 61.300 0.091 0.000 1.032 314 I CB 2.923 41.023 38.000 0.166 0.000 1.244 314 I HN -0.068 nan 8.210 nan 0.000 0.421 315 E N 5.350 125.579 120.200 0.049 0.000 2.291 315 E HA 0.327 4.676 4.350 -0.002 0.000 0.276 315 E C -1.650 174.867 176.600 -0.138 0.000 0.896 315 E CA -0.803 55.582 56.400 -0.025 0.000 0.774 315 E CB 2.198 31.884 29.700 -0.022 0.000 1.227 315 E HN 0.514 nan 8.360 nan 0.000 0.413 316 K N 4.691 124.882 120.400 -0.348 0.000 2.483 316 K HA 0.335 4.654 4.320 -0.002 0.000 0.256 316 K C -0.760 175.659 176.600 -0.303 0.000 0.961 316 K CA -0.651 55.377 56.287 -0.432 0.000 0.873 316 K CB 0.960 32.913 32.500 -0.911 0.000 1.107 316 K HN 0.355 nan 8.250 nan 0.000 0.432 317 K N 3.286 123.585 120.400 -0.169 0.000 2.355 317 K HA 0.005 4.324 4.320 -0.002 0.000 0.270 317 K C 0.048 176.591 176.600 -0.095 0.000 1.003 317 K CA 0.046 56.269 56.287 -0.107 0.000 0.957 317 K CB 0.612 33.071 32.500 -0.068 0.000 0.939 317 K HN 0.588 nan 8.250 nan 0.000 0.482 318 K N 1.816 122.182 120.400 -0.057 0.000 2.258 318 K HA 0.115 4.434 4.320 -0.002 0.000 0.264 318 K C -0.687 175.904 176.600 -0.016 0.000 1.007 318 K CA -0.161 56.110 56.287 -0.026 0.000 0.941 318 K CB 0.638 33.139 32.500 0.002 0.000 0.966 318 K HN 0.320 nan 8.250 nan 0.000 0.480 319 K N 2.544 122.946 120.400 0.004 0.000 2.464 319 K HA 0.190 4.509 4.320 -0.002 0.000 0.252 319 K C -1.136 175.494 176.600 0.050 0.000 1.000 319 K CA -0.735 55.558 56.287 0.010 0.000 0.951 319 K CB 1.188 33.685 32.500 -0.005 0.000 1.183 319 K HN 0.541 nan 8.250 nan 0.000 0.445 320 D N 1.491 121.912 120.400 0.034 0.000 2.339 320 D HA 0.107 4.746 4.640 -0.002 0.000 0.245 320 D C 0.566 176.893 176.300 0.045 0.000 1.115 320 D CA 0.140 54.162 54.000 0.036 0.000 0.917 320 D CB 1.382 42.182 40.800 0.000 0.000 1.192 320 D HN 0.590 nan 8.370 nan 0.000 0.428 321 G N 1.111 109.937 108.800 0.043 0.000 2.569 321 G HA2 0.181 4.140 3.960 -0.002 0.000 0.249 321 G HA3 0.181 4.140 3.960 -0.002 0.000 0.249 321 G C -0.091 174.819 174.900 0.017 0.000 1.216 321 G CA -0.387 44.742 45.100 0.049 0.000 0.845 321 G HN 0.300 nan 8.290 nan 0.000 0.568 322 K N 1.013 121.427 120.400 0.023 0.000 2.143 322 K HA 0.209 4.528 4.320 -0.002 0.000 0.272 322 K C -0.646 175.959 176.600 0.008 0.000 1.001 322 K CA -0.648 55.645 56.287 0.009 0.000 0.915 322 K CB 1.169 33.673 32.500 0.008 0.000 1.047 322 K HN 0.429 nan 8.250 nan 0.000 0.458 323 D N 1.875 122.274 120.400 -0.002 0.000 2.344 323 D HA 0.223 4.862 4.640 -0.002 0.000 0.244 323 D C 0.022 176.317 176.300 -0.008 0.000 1.134 323 D CA 0.107 54.105 54.000 -0.003 0.000 0.930 323 D CB 0.890 41.684 40.800 -0.009 0.000 1.175 323 D HN 0.284 nan 8.370 nan 0.000 0.437 324 I N 1.025 121.591 120.570 -0.007 0.000 2.436 324 I HA 0.145 4.314 4.170 -0.002 0.000 0.289 324 I C -0.025 176.076 176.117 -0.026 0.000 1.010 324 I CA -0.670 60.612 61.300 -0.030 0.000 1.098 324 I CB 1.920 39.900 38.000 -0.035 0.000 1.266 324 I HN 0.081 nan 8.210 nan 0.000 0.434 325 Q N 6.479 126.256 119.800 -0.037 0.000 2.271 325 Q HA 0.604 4.943 4.340 -0.002 0.000 0.258 325 Q C -1.407 174.575 176.000 -0.030 0.000 0.936 325 Q CA -0.589 55.198 55.803 -0.027 0.000 0.909 325 Q CB 1.511 30.235 28.738 -0.024 0.000 1.253 325 Q HN 0.586 nan 8.270 nan 0.000 0.440 326 L N 1.603 122.813 121.223 -0.021 0.000 2.416 326 L HA 0.419 4.758 4.340 -0.002 0.000 0.263 326 L C 1.443 178.298 176.870 -0.025 0.000 1.065 326 L CA -0.534 54.294 54.840 -0.021 0.000 0.798 326 L CB 1.244 43.291 42.059 -0.019 0.000 1.267 326 L HN 0.818 nan 8.230 nan 0.000 0.467 327 T N -3.075 111.458 114.554 -0.035 0.000 3.081 327 T HA 0.183 4.532 4.350 -0.002 0.000 0.255 327 T C 0.862 175.529 174.700 -0.055 0.000 1.113 327 T CA -0.161 61.906 62.100 -0.055 0.000 1.082 327 T CB -0.074 68.731 68.868 -0.105 0.000 0.939 327 T HN 0.137 nan 8.240 nan 0.000 0.506 328 I N 3.240 123.779 120.570 -0.052 0.000 2.710 328 I HA 0.150 4.319 4.170 -0.002 0.000 0.286 328 I C 0.173 176.274 176.117 -0.027 0.000 1.181 328 I CA 0.027 61.297 61.300 -0.051 0.000 1.430 328 I CB 0.119 38.082 38.000 -0.061 0.000 1.367 328 I HN 0.254 nan 8.210 nan 0.000 0.577 329 D N 5.077 125.472 120.400 -0.009 0.000 2.427 329 D HA 0.411 5.050 4.640 -0.002 0.000 0.226 329 D C 0.792 177.101 176.300 0.016 0.000 1.076 329 D CA -0.457 53.557 54.000 0.023 0.000 0.849 329 D CB 1.655 42.511 40.800 0.093 0.000 1.052 329 D HN 0.586 nan 8.370 nan 0.000 0.515 330 A N 4.866 127.692 122.820 0.010 0.000 2.032 330 A HA -0.222 4.097 4.320 -0.002 0.000 0.221 330 A C 1.964 179.557 177.584 0.016 0.000 1.165 330 A CA 1.365 53.406 52.037 0.007 0.000 0.645 330 A CB -0.269 18.737 19.000 0.009 0.000 0.807 330 A HN 0.640 nan 8.150 nan 0.000 0.453 331 K N -0.650 119.771 120.400 0.035 0.000 2.026 331 K HA -0.092 4.227 4.320 -0.002 0.000 0.208 331 K C 1.853 178.452 176.600 -0.002 0.000 1.048 331 K CA 1.600 57.911 56.287 0.039 0.000 0.929 331 K CB -0.342 32.220 32.500 0.103 0.000 0.713 331 K HN 0.357 nan 8.250 nan 0.000 0.439 332 V N 1.029 120.933 119.914 -0.016 0.000 2.488 332 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 332 V C 2.369 178.429 176.094 -0.056 0.000 1.046 332 V CA 1.549 63.799 62.300 -0.083 0.000 1.053 332 V CB -0.381 31.383 31.823 -0.097 0.000 0.679 332 V HN 0.294 nan 8.190 nan 0.000 0.458 333 Q N 0.756 120.537 119.800 -0.031 0.000 2.084 333 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 333 Q C 2.163 178.179 176.000 0.028 0.000 0.978 333 Q CA 1.931 57.722 55.803 -0.021 0.000 0.844 333 Q CB -0.208 28.509 28.738 -0.035 0.000 0.898 333 Q HN 0.579 nan 8.270 nan 0.000 0.426 334 K N -0.666 119.751 120.400 0.029 0.000 2.001 334 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 334 K C 2.364 179.005 176.600 0.068 0.000 1.048 334 K CA 1.293 57.621 56.287 0.068 0.000 0.932 334 K CB -0.422 32.105 32.500 0.046 0.000 0.715 334 K HN 0.138 nan 8.250 nan 0.000 0.437 335 S N 1.022 116.726 115.700 0.006 0.000 2.359 335 S HA -0.134 4.335 4.470 -0.002 0.000 0.224 335 S C 1.966 176.537 174.600 -0.049 0.000 1.035 335 S CA 1.119 59.300 58.200 -0.031 0.000 1.018 335 S CB -0.251 62.905 63.200 -0.074 0.000 0.876 335 S HN 0.197 nan 8.310 nan 0.000 0.448 336 I N 0.009 120.550 120.570 -0.048 0.000 2.226 336 I HA -0.147 4.022 4.170 -0.002 0.000 0.245 336 I C 2.288 178.388 176.117 -0.029 0.000 1.100 336 I CA 1.656 62.922 61.300 -0.058 0.000 1.374 336 I CB -0.510 37.459 38.000 -0.053 0.000 1.057 336 I HN 0.411 nan 8.210 nan 0.000 0.413 337 Y N 2.318 122.590 120.300 -0.046 0.000 2.145 337 Y HA -0.285 4.264 4.550 -0.002 0.000 0.286 337 Y C 2.402 178.291 175.900 -0.018 0.000 1.145 337 Y CA 1.718 59.805 58.100 -0.022 0.000 1.148 337 Y CB -0.443 38.010 38.460 -0.011 0.000 0.981 337 Y HN 0.183 nan 8.280 nan 0.000 0.507 338 N N 0.473 119.090 118.700 -0.138 0.000 2.223 338 N HA -0.187 4.552 4.740 -0.002 0.000 0.185 338 N C 1.113 176.493 175.510 -0.217 0.000 1.016 338 N CA 1.398 54.339 53.050 -0.182 0.000 0.863 338 N CB -0.487 37.986 38.487 -0.023 0.000 0.983 338 N HN 0.494 nan 8.380 nan 0.000 0.429 339 N N -0.033 118.558 118.700 -0.181 0.000 2.398 339 N HA 0.125 4.864 4.740 -0.002 0.000 0.188 339 N C 0.762 176.159 175.510 -0.189 0.000 1.122 339 N CA 0.344 53.292 53.050 -0.170 0.000 0.866 339 N CB 0.344 38.739 38.487 -0.154 0.000 0.970 339 N HN 0.346 nan 8.380 nan 0.000 0.462 340 M N -0.349 119.116 119.600 -0.225 0.000 2.268 340 M HA 0.087 4.566 4.480 -0.002 0.000 0.355 340 M C 1.425 177.596 176.300 -0.214 0.000 0.938 340 M CA -0.062 55.136 55.300 -0.169 0.000 1.025 340 M CB 0.699 33.228 32.600 -0.117 0.000 1.773 340 M HN -0.052 nan 8.290 nan 0.000 0.613 341 K N 0.643 120.793 120.400 -0.417 0.000 2.189 341 K HA -0.167 4.153 4.320 -0.002 0.000 0.207 341 K C 0.819 177.330 176.600 -0.148 0.000 1.046 341 K CA 1.832 57.826 56.287 -0.489 0.000 0.928 341 K CB -0.424 31.695 32.500 -0.636 0.000 0.720 341 K HN 0.329 nan 8.250 nan 0.000 0.458 342 N N 0.902 119.559 118.700 -0.072 0.000 2.236 342 N HA 0.047 4.786 4.740 -0.002 0.000 0.196 342 N C -0.620 174.914 175.510 0.040 0.000 1.114 342 N CA 0.180 53.233 53.050 0.005 0.000 0.859 342 N CB 0.313 38.809 38.487 0.016 0.000 0.982 342 N HN 0.298 nan 8.380 nan 0.000 0.493 343 D N 0.106 120.533 120.400 0.044 0.000 2.253 343 D HA 0.037 4.676 4.640 -0.002 0.000 0.249 343 D C -0.388 175.968 176.300 0.094 0.000 1.049 343 D CA -0.289 53.763 54.000 0.087 0.000 0.929 343 D CB 1.426 42.303 40.800 0.129 0.000 1.176 343 D HN 0.092 nan 8.370 nan 0.000 0.437 344 Y N 0.424 120.714 120.300 -0.018 0.000 2.404 344 Y HA 0.421 4.970 4.550 -0.002 0.000 0.344 344 Y C 0.558 176.425 175.900 -0.056 0.000 0.995 344 Y CA 0.485 58.568 58.100 -0.029 0.000 1.201 344 Y CB 0.281 38.717 38.460 -0.040 0.000 1.151 344 Y HN 0.542 nan 8.280 nan 0.000 0.517 345 G N 2.617 111.369 108.800 -0.079 0.000 2.367 345 G HA2 0.364 4.323 3.960 -0.002 0.000 0.272 345 G HA3 0.364 4.323 3.960 -0.002 0.000 0.272 345 G C -1.593 173.245 174.900 -0.104 0.000 1.271 345 G CA -0.435 44.635 45.100 -0.051 0.000 0.893 345 G HN 1.062 nan 8.290 nan 0.000 0.485 346 S N -1.572 114.073 115.700 -0.091 0.000 2.556 346 S HA 0.836 5.305 4.470 -0.002 0.000 0.271 346 S C -0.404 174.187 174.600 -0.014 0.000 1.135 346 S CA 0.178 58.374 58.200 -0.008 0.000 0.858 346 S CB 1.833 65.077 63.200 0.074 0.000 1.114 346 S HN 2.268 nan 8.310 nan 0.000 0.468 347 G N 1.409 110.226 108.800 0.028 0.000 2.683 347 G HA2 0.646 4.605 3.960 -0.002 0.000 0.299 347 G HA3 0.646 4.605 3.960 -0.002 0.000 0.299 347 G C -0.589 174.311 174.900 -0.001 0.000 1.432 347 G CA -0.525 44.578 45.100 0.006 0.000 0.978 347 G HN 1.146 nan 8.290 nan 0.000 0.513 348 T N -1.120 113.445 114.554 0.018 0.000 2.907 348 T HA 0.876 5.225 4.350 -0.002 0.000 0.292 348 T C -0.356 174.338 174.700 -0.010 0.000 1.043 348 T CA -0.666 61.424 62.100 -0.017 0.000 1.003 348 T CB 2.350 71.234 68.868 0.027 0.000 1.084 348 T HN 1.572 nan 8.240 nan 0.000 0.483 349 A N 1.666 124.465 122.820 -0.035 0.000 2.549 349 A HA 0.880 5.199 4.320 -0.002 0.000 0.297 349 A C -1.361 176.224 177.584 0.001 0.000 1.061 349 A CA -0.893 51.140 52.037 -0.006 0.000 0.690 349 A CB 1.443 20.430 19.000 -0.022 0.000 1.287 349 A HN 1.121 nan 8.150 nan 0.000 0.402 350 I N 0.099 120.692 120.570 0.038 0.000 2.913 350 I HA 0.414 4.583 4.170 -0.002 0.000 0.302 350 I C -1.349 174.834 176.117 0.110 0.000 1.246 350 I CA -0.702 60.626 61.300 0.045 0.000 1.010 350 I CB 2.324 40.333 38.000 0.014 0.000 1.259 350 I HN 0.921 nan 8.210 nan 0.000 0.434 351 H N 7.354 126.427 119.070 0.005 0.000 2.741 351 H HA 0.416 4.971 4.556 -0.002 0.000 0.282 351 H C -2.206 173.127 175.328 0.009 0.000 1.122 351 H CA -2.165 53.896 56.048 0.022 0.000 1.293 351 H CB 1.140 30.910 29.762 0.014 0.000 1.415 351 H HN 0.214 nan 8.280 nan 0.000 0.472 352 P HA -0.228 nan 4.420 nan 0.000 0.216 352 P C 0.950 178.140 177.300 -0.184 0.000 1.154 352 P CA 1.429 64.421 63.100 -0.180 0.000 0.865 352 P CB 0.401 31.963 31.700 -0.228 0.000 0.789 353 Q N -1.423 118.167 119.800 -0.349 0.000 2.364 353 Q HA -0.056 4.283 4.340 -0.002 0.000 0.207 353 Q C 1.712 177.689 176.000 -0.039 0.000 0.970 353 Q CA 1.923 57.603 55.803 -0.205 0.000 0.888 353 Q CB -1.019 27.566 28.738 -0.254 0.000 0.951 353 Q HN 0.429 nan 8.270 nan 0.000 0.469 354 T N -7.093 107.484 114.554 0.038 0.000 2.980 354 T HA 0.422 4.771 4.350 -0.002 0.000 0.252 354 T C 1.427 176.257 174.700 0.217 0.000 0.962 354 T CA 0.251 62.455 62.100 0.175 0.000 0.932 354 T CB 0.688 69.724 68.868 0.280 0.000 1.188 354 T HN 0.255 nan 8.240 nan 0.000 0.500 355 G N 1.674 110.553 108.800 0.131 0.000 2.175 355 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.244 355 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.244 355 G C -0.273 174.565 174.900 -0.103 0.000 0.982 355 G CA -0.059 45.104 45.100 0.105 0.000 0.641 355 G HN 0.660 nan 8.290 nan 0.000 0.527 356 E N 0.284 120.394 120.200 -0.149 0.000 2.366 356 E HA 0.383 4.732 4.350 -0.002 0.000 0.266 356 E C 0.622 177.129 176.600 -0.155 0.000 1.015 356 E CA -0.157 56.039 56.400 -0.340 0.000 0.906 356 E CB 0.646 30.265 29.700 -0.134 0.000 0.979 356 E HN 0.383 nan 8.360 nan 0.000 0.443 357 L N 4.984 126.097 121.223 -0.183 0.000 2.315 357 L HA 0.060 4.400 4.340 -0.002 0.000 0.283 357 L C 1.030 177.854 176.870 -0.078 0.000 1.089 357 L CA -0.058 54.724 54.840 -0.097 0.000 0.833 357 L CB 0.403 42.415 42.059 -0.078 0.000 1.170 357 L HN 0.586 nan 8.230 nan 0.000 0.442 358 L N 3.669 124.867 121.223 -0.042 0.000 2.416 358 L HA 0.324 4.663 4.340 -0.002 0.000 0.216 358 L C 0.723 177.561 176.870 -0.054 0.000 1.098 358 L CA 0.220 55.047 54.840 -0.020 0.000 0.840 358 L CB 0.051 42.137 42.059 0.045 0.000 0.981 358 L HN 0.728 nan 8.230 nan 0.000 0.462 359 A N 0.305 123.068 122.820 -0.095 0.000 2.566 359 A HA 0.707 5.027 4.320 -0.002 0.000 0.297 359 A C -1.411 176.027 177.584 -0.243 0.000 1.059 359 A CA -0.343 51.610 52.037 -0.140 0.000 0.691 359 A CB 1.165 20.105 19.000 -0.099 0.000 1.282 359 A HN 0.033 nan 8.150 nan 0.000 0.401 360 L N 2.631 123.617 121.223 -0.395 0.000 2.485 360 L HA 0.513 4.852 4.340 -0.002 0.000 0.260 360 L C -1.105 175.340 176.870 -0.708 0.000 0.998 360 L CA -0.613 53.713 54.840 -0.857 0.000 0.883 360 L CB 1.625 42.844 42.059 -1.400 0.000 1.196 360 L HN 0.456 nan 8.230 nan 0.000 0.443 361 V N 1.071 120.832 119.914 -0.255 0.000 2.495 361 V HA 0.546 4.665 4.120 -0.002 0.000 0.298 361 V C -0.146 176.109 176.094 0.268 0.000 1.031 361 V CA -0.449 61.899 62.300 0.080 0.000 0.871 361 V CB 2.084 33.958 31.823 0.086 0.000 0.988 361 V HN 0.668 nan 8.190 nan 0.000 0.432 362 S N 3.162 119.019 115.700 0.261 0.000 2.561 362 S HA 0.824 5.293 4.470 -0.002 0.000 0.303 362 S C -0.353 174.250 174.600 0.006 0.000 1.110 362 S CA -0.300 57.885 58.200 -0.024 0.000 1.034 362 S CB 1.393 64.233 63.200 -0.599 0.000 1.010 362 S HN 1.038 nan 8.310 nan 0.000 0.482 363 T N 2.863 117.400 114.554 -0.029 0.000 2.906 363 T HA 0.731 5.080 4.350 -0.002 0.000 0.295 363 T C -3.204 171.456 174.700 -0.067 0.000 1.061 363 T CA -2.159 59.968 62.100 0.045 0.000 1.000 363 T CB 1.461 70.353 68.868 0.039 0.000 1.103 363 T HN 0.324 nan 8.240 nan 0.000 0.486 364 P HA 0.403 nan 4.420 nan 0.000 0.274 364 P C -0.241 177.210 177.300 0.252 0.000 1.256 364 P CA -0.404 62.774 63.100 0.131 0.000 0.795 364 P CB 0.729 32.497 31.700 0.113 0.000 1.038 365 S N -0.072 115.831 115.700 0.338 0.000 2.753 365 S HA 0.792 5.261 4.470 -0.002 0.000 0.302 365 S C -1.411 173.357 174.600 0.279 0.000 1.104 365 S CA -0.436 57.972 58.200 0.347 0.000 0.968 365 S CB 0.189 63.507 63.200 0.196 0.000 1.278 365 S HN 0.463 nan 8.310 nan 0.000 0.549 366 Y N -0.754 119.524 120.300 -0.037 0.000 2.624 366 Y HA 0.572 5.121 4.550 -0.002 0.000 0.334 366 Y C -1.185 174.665 175.900 -0.083 0.000 1.155 366 Y CA -1.279 56.807 58.100 -0.022 0.000 1.046 366 Y CB 0.419 38.880 38.460 0.002 0.000 1.316 366 Y HN 0.455 nan 8.280 nan 0.000 0.457 367 D N 1.545 122.004 120.400 0.098 0.000 2.348 367 D HA 0.160 4.799 4.640 -0.002 0.000 0.253 367 D C 1.007 177.302 176.300 -0.009 0.000 1.161 367 D CA 0.092 54.087 54.000 -0.008 0.000 0.876 367 D CB 2.103 42.995 40.800 0.154 0.000 1.160 367 D HN 0.726 nan 8.370 nan 0.000 0.459 368 V N 2.845 122.532 119.914 -0.379 0.000 3.235 368 V HA -0.070 4.049 4.120 -0.002 0.000 0.259 368 V C 1.663 177.571 176.094 -0.310 0.000 1.133 368 V CA 0.693 62.766 62.300 -0.379 0.000 1.128 368 V CB -1.298 30.155 31.823 -0.616 0.000 0.757 368 V HN 0.526 nan 8.190 nan 0.000 0.469 369 Y N 1.437 121.693 120.300 -0.073 0.000 2.114 369 Y HA -0.069 4.480 4.550 -0.001 0.000 0.282 369 Y C 0.371 176.080 175.900 -0.317 0.000 1.165 369 Y CA 2.220 60.159 58.100 -0.268 0.000 1.148 369 Y CB -2.091 36.333 38.460 -0.060 0.000 0.972 369 Y HN 0.362 nan 8.280 nan 0.000 0.504 370 P HA -0.178 nan 4.420 nan 0.000 0.219 370 P C 0.959 178.140 177.300 -0.197 0.000 1.146 370 P CA 1.577 64.666 63.100 -0.019 0.000 0.808 370 P CB -0.223 31.462 31.700 -0.024 0.000 0.779 371 F N -2.194 117.554 119.950 -0.338 0.000 2.456 371 F HA 0.029 4.555 4.527 -0.002 0.000 0.298 371 F C 2.295 177.841 175.800 -0.423 0.000 1.104 371 F CA 1.112 58.811 58.000 -0.502 0.000 1.435 371 F CB -0.773 37.587 39.000 -1.068 0.000 1.078 371 F HN -0.133 nan 8.300 nan 0.000 0.546 372 M N -2.039 117.405 119.600 -0.261 0.000 2.287 372 M HA -0.102 4.377 4.480 -0.002 0.000 0.266 372 M C 1.234 177.538 176.300 0.007 0.000 1.079 372 M CA 1.549 56.753 55.300 -0.159 0.000 1.146 372 M CB -0.267 32.080 32.600 -0.421 0.000 1.374 372 M HN 0.131 nan 8.290 nan 0.000 0.435 373 Y N 0.087 120.437 120.300 0.083 0.000 2.457 373 Y HA 0.396 4.946 4.550 -0.001 0.000 0.263 373 Y C 0.922 176.816 175.900 -0.010 0.000 1.164 373 Y CA -0.447 57.687 58.100 0.058 0.000 1.274 373 Y CB 0.448 38.960 38.460 0.087 0.000 1.097 373 Y HN 0.302 nan 8.280 nan 0.000 0.523 374 G N 1.733 110.565 108.800 0.054 0.000 3.067 374 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.686 374 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.686 374 G C -1.269 173.576 174.900 -0.092 0.000 1.119 374 G CA -0.799 44.271 45.100 -0.049 0.000 0.790 374 G HN 0.089 nan 8.290 nan 0.000 0.605 375 M N 1.808 121.304 119.600 -0.173 0.000 2.518 375 M HA 0.661 5.141 4.480 -0.002 0.000 0.300 375 M C 0.820 177.032 176.300 -0.145 0.000 1.175 375 M CA -0.643 54.548 55.300 -0.183 0.000 0.890 375 M CB 2.100 34.504 32.600 -0.328 0.000 1.710 375 M HN 1.374 nan 8.290 nan 0.000 0.453 376 S N 2.005 117.646 115.700 -0.098 0.000 2.603 376 S HA 0.239 4.708 4.470 -0.002 0.000 0.268 376 S C 0.406 174.976 174.600 -0.050 0.000 1.317 376 S CA -0.266 57.889 58.200 -0.074 0.000 1.012 376 S CB 0.761 63.927 63.200 -0.057 0.000 0.926 376 S HN 0.924 nan 8.310 nan 0.000 0.539 377 N N 0.664 119.346 118.700 -0.031 0.000 2.149 377 N HA -0.156 4.583 4.740 -0.002 0.000 0.188 377 N C 1.646 177.173 175.510 0.028 0.000 1.019 377 N CA 1.356 54.414 53.050 0.015 0.000 0.857 377 N CB -0.159 38.333 38.487 0.008 0.000 0.997 377 N HN 0.766 nan 8.380 nan 0.000 0.426 378 E N 1.183 121.381 120.200 -0.004 0.000 2.072 378 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 378 E C 1.503 178.095 176.600 -0.014 0.000 0.985 378 E CA 1.164 57.556 56.400 -0.012 0.000 0.801 378 E CB 0.086 29.772 29.700 -0.023 0.000 0.750 378 E HN 0.316 nan 8.360 nan 0.000 0.452 379 E N -1.009 119.180 120.200 -0.017 0.000 2.085 379 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 379 E C 1.793 178.392 176.600 -0.002 0.000 0.994 379 E CA 1.210 57.597 56.400 -0.022 0.000 0.801 379 E CB -0.280 29.394 29.700 -0.042 0.000 0.743 379 E HN 0.328 nan 8.360 nan 0.000 0.453 380 Y N 2.082 122.292 120.300 -0.150 0.000 2.200 380 Y HA -0.175 4.374 4.550 -0.002 0.000 0.290 380 Y C 1.796 177.639 175.900 -0.095 0.000 1.137 380 Y CA 1.305 59.304 58.100 -0.168 0.000 1.163 380 Y CB -0.195 38.154 38.460 -0.184 0.000 0.988 380 Y HN -0.013 nan 8.280 nan 0.000 0.518 381 N N 0.392 119.031 118.700 -0.100 0.000 2.205 381 N HA -0.164 4.575 4.740 -0.002 0.000 0.186 381 N C 1.599 177.015 175.510 -0.158 0.000 1.015 381 N CA 1.278 54.228 53.050 -0.167 0.000 0.862 381 N CB -0.203 38.242 38.487 -0.070 0.000 0.986 381 N HN 0.313 nan 8.380 nan 0.000 0.429 382 K N 0.875 121.213 120.400 -0.103 0.000 2.209 382 K HA -0.007 4.312 4.320 -0.002 0.000 0.204 382 K C 2.101 178.645 176.600 -0.094 0.000 1.048 382 K CA 0.459 56.701 56.287 -0.075 0.000 0.940 382 K CB -0.329 32.147 32.500 -0.040 0.000 0.729 382 K HN 0.299 nan 8.250 nan 0.000 0.451 383 L N 0.631 121.767 121.223 -0.146 0.000 2.084 383 L HA -0.095 4.244 4.340 -0.002 0.000 0.202 383 L C 2.545 179.282 176.870 -0.223 0.000 1.074 383 L CA 1.595 56.341 54.840 -0.157 0.000 0.757 383 L CB -0.911 41.063 42.059 -0.141 0.000 0.918 383 L HN 0.225 nan 8.230 nan 0.000 0.444 384 T N -3.301 111.023 114.554 -0.383 0.000 3.007 384 T HA -0.120 4.229 4.350 -0.002 0.000 0.270 384 T C 1.340 175.930 174.700 -0.183 0.000 1.107 384 T CA 1.001 62.903 62.100 -0.330 0.000 1.118 384 T CB -0.164 68.422 68.868 -0.469 0.000 0.889 384 T HN 0.371 nan 8.240 nan 0.000 0.506 385 E N 0.738 120.847 120.200 -0.151 0.000 2.476 385 E HA 0.113 4.462 4.350 -0.002 0.000 0.199 385 E C 0.125 176.693 176.600 -0.054 0.000 1.021 385 E CA -0.315 56.032 56.400 -0.089 0.000 0.907 385 E CB 0.209 29.861 29.700 -0.079 0.000 0.974 385 E HN 0.430 nan 8.360 nan 0.000 0.489 386 D N 1.588 121.957 120.400 -0.052 0.000 2.417 386 D HA -0.041 4.598 4.640 -0.002 0.000 0.250 386 D C 0.903 177.210 176.300 0.011 0.000 1.166 386 D CA 0.205 54.197 54.000 -0.015 0.000 0.881 386 D CB 0.868 41.664 40.800 -0.007 0.000 1.164 386 D HN -0.167 nan 8.370 nan 0.000 0.467 387 K N 3.212 123.627 120.400 0.025 0.000 2.209 387 K HA -0.110 4.209 4.320 -0.002 0.000 0.204 387 K C 1.450 178.126 176.600 0.127 0.000 1.048 387 K CA 0.718 57.033 56.287 0.048 0.000 0.940 387 K CB 0.109 32.623 32.500 0.023 0.000 0.729 387 K HN 0.471 nan 8.250 nan 0.000 0.451 388 K N 0.981 121.463 120.400 0.137 0.000 2.504 388 K HA -0.045 4.274 4.320 -0.002 0.000 0.195 388 K C -0.401 176.280 176.600 0.135 0.000 1.036 388 K CA 0.105 56.537 56.287 0.242 0.000 0.984 388 K CB 0.063 32.653 32.500 0.150 0.000 0.788 388 K HN 0.201 nan 8.250 nan 0.000 0.488 389 E N -0.517 119.731 120.200 0.080 0.000 2.240 389 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 389 E C -2.179 174.396 176.600 -0.041 0.000 1.385 389 E CA -0.194 56.209 56.400 0.004 0.000 0.686 389 E CB -0.797 28.921 29.700 0.030 0.000 1.125 389 E HN 0.282 nan 8.360 nan 0.000 0.359 390 P HA -0.159 nan 4.420 nan 0.000 0.218 390 P C 1.244 178.660 177.300 0.193 0.000 1.148 390 P CA 0.700 63.873 63.100 0.123 0.000 0.822 390 P CB 0.197 31.975 31.700 0.130 0.000 0.784 391 L N -1.544 119.655 121.223 -0.040 0.000 2.291 391 L HA 0.047 4.386 4.340 -0.002 0.000 0.214 391 L C 1.367 178.270 176.870 0.055 0.000 1.120 391 L CA 0.552 55.317 54.840 -0.125 0.000 0.799 391 L CB -1.186 40.744 42.059 -0.215 0.000 0.925 391 L HN 0.039 nan 8.230 nan 0.000 0.446 392 L N 0.891 122.118 121.223 0.006 0.000 2.410 392 L HA 0.027 4.366 4.340 -0.002 0.000 0.273 392 L C 0.405 177.191 176.870 -0.139 0.000 1.152 392 L CA 0.049 54.849 54.840 -0.067 0.000 0.855 392 L CB 0.391 42.376 42.059 -0.124 0.000 1.129 392 L HN 0.193 nan 8.230 nan 0.000 0.463 393 N N 4.365 122.956 118.700 -0.182 0.000 2.645 393 N HA 0.078 4.817 4.740 -0.002 0.000 0.233 393 N C 0.526 175.773 175.510 -0.439 0.000 1.058 393 N CA -0.101 52.691 53.050 -0.430 0.000 0.942 393 N CB 0.725 38.996 38.487 -0.360 0.000 1.210 393 N HN 0.521 nan 8.380 nan 0.000 0.512 394 K N 1.662 121.809 120.400 -0.422 0.000 2.362 394 K HA -0.084 4.235 4.320 -0.002 0.000 0.200 394 K C 0.902 177.482 176.600 -0.033 0.000 1.046 394 K CA 1.055 57.216 56.287 -0.210 0.000 0.952 394 K CB -0.101 32.267 32.500 -0.220 0.000 0.753 394 K HN 0.592 nan 8.250 nan 0.000 0.466 395 F N -0.555 119.418 119.950 0.038 0.000 2.765 395 F HA 0.204 4.730 4.527 -0.002 0.000 0.302 395 F C 1.961 177.968 175.800 0.344 0.000 1.111 395 F CA -0.353 57.745 58.000 0.163 0.000 1.359 395 F CB -0.084 39.000 39.000 0.139 0.000 1.097 395 F HN -0.123 nan 8.300 nan 0.000 0.577 396 Q N 1.869 121.718 119.800 0.082 0.000 2.390 396 Q HA 0.186 4.525 4.340 -0.002 0.000 0.216 396 Q C 1.249 177.451 176.000 0.337 0.000 0.916 396 Q CA 0.278 56.268 55.803 0.311 0.000 0.911 396 Q CB 0.271 29.052 28.738 0.072 0.000 1.035 396 Q HN 0.683 nan 8.270 nan 0.000 0.541 397 I N 0.146 120.771 120.570 0.092 0.000 3.322 397 I HA 0.292 4.461 4.170 -0.002 0.000 0.296 397 I C 0.249 176.437 176.117 0.120 0.000 1.101 397 I CA -0.714 60.568 61.300 -0.028 0.000 1.166 397 I CB 0.738 38.652 38.000 -0.144 0.000 1.475 397 I HN -0.056 nan 8.210 nan 0.000 0.665 398 T N -0.049 114.551 114.554 0.077 0.000 2.928 398 T HA 0.572 4.921 4.350 -0.002 0.000 0.284 398 T C -0.133 174.642 174.700 0.126 0.000 1.008 398 T CA -0.538 61.647 62.100 0.141 0.000 1.057 398 T CB 1.678 70.626 68.868 0.133 0.000 1.018 398 T HN 0.900 nan 8.240 nan 0.000 0.493 399 T N -0.011 114.648 114.554 0.175 0.000 2.792 399 T HA 0.510 4.859 4.350 -0.002 0.000 0.303 399 T C -0.656 174.175 174.700 0.219 0.000 1.310 399 T CA -0.632 61.584 62.100 0.193 0.000 1.007 399 T CB 1.725 70.739 68.868 0.244 0.000 1.335 399 T HN 0.922 nan 8.240 nan 0.000 0.504 400 S N 2.385 118.214 115.700 0.214 0.000 2.533 400 S HA 0.270 4.739 4.470 -0.002 0.000 0.282 400 S C -1.209 173.577 174.600 0.310 0.000 1.304 400 S CA -1.110 57.213 58.200 0.204 0.000 1.063 400 S CB 0.744 64.045 63.200 0.168 0.000 0.881 400 S HN 0.573 nan 8.310 nan 0.000 0.493 401 P HA 0.105 nan 4.420 nan 0.000 0.226 401 P C 1.290 178.494 177.300 -0.160 0.000 1.153 401 P CA 1.075 64.112 63.100 -0.105 0.000 0.777 401 P CB -0.631 30.988 31.700 -0.135 0.000 0.794 402 G N 1.544 110.415 108.800 0.120 0.000 2.614 402 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.303 402 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.303 402 G C 1.268 176.223 174.900 0.092 0.000 1.270 402 G CA 1.628 46.847 45.100 0.198 0.000 0.988 402 G HN 0.403 nan 8.290 nan 0.000 0.551 403 S N -0.426 115.376 115.700 0.169 0.000 2.442 403 S HA -0.128 4.341 4.470 -0.002 0.000 0.236 403 S C 2.392 176.960 174.600 -0.054 0.000 1.007 403 S CA 2.758 61.029 58.200 0.118 0.000 0.965 403 S CB -1.021 62.310 63.200 0.219 0.000 0.773 403 S HN 2.086 nan 8.310 nan 0.000 0.504 404 T N -0.719 113.686 114.554 -0.249 0.000 2.962 404 T HA -0.128 4.221 4.350 -0.002 0.000 0.270 404 T C 1.768 176.410 174.700 -0.097 0.000 1.088 404 T CA 1.306 63.250 62.100 -0.259 0.000 1.127 404 T CB -0.572 67.857 68.868 -0.731 0.000 0.883 404 T HN 0.447 nan 8.240 nan 0.000 0.493 405 Q N 1.761 121.486 119.800 -0.125 0.000 2.181 405 Q HA -0.063 4.276 4.340 -0.002 0.000 0.205 405 Q C 2.094 178.041 176.000 -0.088 0.000 0.980 405 Q CA 1.625 57.395 55.803 -0.055 0.000 0.862 405 Q CB -0.464 28.276 28.738 0.003 0.000 0.905 405 Q HN 0.648 nan 8.270 nan 0.000 0.429 406 K N -0.314 119.952 120.400 -0.224 0.000 2.113 406 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 406 K C 1.769 178.049 176.600 -0.533 0.000 1.047 406 K CA 1.367 57.257 56.287 -0.662 0.000 0.928 406 K CB -0.152 31.641 32.500 -1.179 0.000 0.716 406 K HN 0.264 nan 8.250 nan 0.000 0.446 407 I N 1.184 121.572 120.570 -0.303 0.000 2.439 407 I HA -0.187 3.982 4.170 -0.002 0.000 0.251 407 I C 2.050 178.046 176.117 -0.202 0.000 1.139 407 I CA 1.273 62.411 61.300 -0.270 0.000 1.438 407 I CB -0.781 36.922 38.000 -0.495 0.000 1.085 407 I HN 0.185 nan 8.210 nan 0.000 0.427 408 L N -0.178 120.957 121.223 -0.146 0.000 2.027 408 L HA -0.175 4.165 4.340 -0.002 0.000 0.206 408 L C 2.513 179.350 176.870 -0.054 0.000 1.074 408 L CA 1.467 56.237 54.840 -0.116 0.000 0.745 408 L CB -1.561 40.440 42.059 -0.097 0.000 0.898 408 L HN 0.171 nan 8.230 nan 0.000 0.433 409 T N 0.568 115.149 114.554 0.045 0.000 2.665 409 T HA -0.231 4.118 4.350 -0.002 0.000 0.268 409 T C 2.056 176.882 174.700 0.209 0.000 1.035 409 T CA 1.675 63.904 62.100 0.214 0.000 1.151 409 T CB -0.267 68.822 68.868 0.368 0.000 0.862 409 T HN 0.471 nan 8.240 nan 0.000 0.438 410 A N 1.307 124.257 122.820 0.217 0.000 1.902 410 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 410 A C 2.353 179.997 177.584 0.099 0.000 1.181 410 A CA 1.666 53.850 52.037 0.245 0.000 0.623 410 A CB -0.697 18.479 19.000 0.293 0.000 0.818 410 A HN 0.493 nan 8.150 nan 0.000 0.443 411 M N -0.660 118.944 119.600 0.007 0.000 2.108 411 M HA -0.125 4.354 4.480 -0.002 0.000 0.261 411 M C 2.062 178.347 176.300 -0.026 0.000 1.066 411 M CA 1.559 56.837 55.300 -0.037 0.000 1.107 411 M CB -0.601 31.939 32.600 -0.101 0.000 1.356 411 M HN 0.400 nan 8.290 nan 0.000 0.406 412 I N -0.178 120.376 120.570 -0.026 0.000 2.252 412 I HA -0.162 4.007 4.170 -0.002 0.000 0.245 412 I C 2.668 178.800 176.117 0.025 0.000 1.102 412 I CA 1.389 62.671 61.300 -0.030 0.000 1.385 412 I CB -1.016 36.937 38.000 -0.077 0.000 1.064 412 I HN 0.356 nan 8.210 nan 0.000 0.414 413 G N 1.164 110.008 108.800 0.074 0.000 2.418 413 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.217 413 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.217 413 G C 1.731 176.663 174.900 0.054 0.000 1.158 413 G CA 0.502 45.652 45.100 0.082 0.000 0.771 413 G HN 0.244 nan 8.290 nan 0.000 0.545 414 L N 0.550 121.804 121.223 0.050 0.000 2.046 414 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 414 L C 2.724 179.601 176.870 0.011 0.000 1.077 414 L CA 1.281 56.139 54.840 0.031 0.000 0.747 414 L CB -0.430 41.645 42.059 0.027 0.000 0.896 414 L HN 0.308 nan 8.230 nan 0.000 0.432 415 N N 0.183 118.883 118.700 -0.000 0.000 2.166 415 N HA -0.199 4.540 4.740 -0.002 0.000 0.186 415 N C 1.403 176.911 175.510 -0.004 0.000 1.019 415 N CA 1.094 54.138 53.050 -0.012 0.000 0.856 415 N CB 0.014 38.484 38.487 -0.028 0.000 0.993 415 N HN 0.385 nan 8.380 nan 0.000 0.426 416 N N 0.965 119.669 118.700 0.006 0.000 2.461 416 N HA -0.004 4.735 4.740 -0.002 0.000 0.188 416 N C -0.082 175.436 175.510 0.013 0.000 1.134 416 N CA 0.317 53.374 53.050 0.012 0.000 0.878 416 N CB 0.228 38.729 38.487 0.024 0.000 0.972 416 N HN 0.265 nan 8.380 nan 0.000 0.456 417 K N -1.357 119.051 120.400 0.012 0.000 3.274 417 K HA -0.163 4.157 4.320 -0.002 0.000 0.300 417 K C 0.798 177.404 176.600 0.010 0.000 1.230 417 K CA 1.224 57.517 56.287 0.009 0.000 0.884 417 K CB -1.968 30.535 32.500 0.003 0.000 1.242 417 K HN 0.366 nan 8.250 nan 0.000 0.467 418 T N -1.677 112.889 114.554 0.020 0.000 3.100 418 T HA 0.226 4.575 4.350 -0.002 0.000 0.253 418 T C 0.601 175.309 174.700 0.013 0.000 1.118 418 T CA -0.090 62.021 62.100 0.019 0.000 1.058 418 T CB 0.409 69.298 68.868 0.036 0.000 0.953 418 T HN 0.256 nan 8.240 nan 0.000 0.515 419 L N 2.146 123.384 121.223 0.025 0.000 2.410 419 L HA 0.595 4.934 4.340 -0.002 0.000 0.270 419 L C -1.768 175.122 176.870 0.032 0.000 0.983 419 L CA -0.707 54.155 54.840 0.036 0.000 0.822 419 L CB 2.107 44.218 42.059 0.088 0.000 1.285 419 L HN 0.358 nan 8.230 nan 0.000 0.409 420 D N 0.574 120.987 120.400 0.022 0.000 2.759 420 D HA 0.218 4.857 4.640 -0.002 0.000 0.321 420 D C -0.046 176.262 176.300 0.012 0.000 1.267 420 D CA -0.465 53.543 54.000 0.014 0.000 0.933 420 D CB 0.559 41.357 40.800 -0.004 0.000 1.431 420 D HN 0.459 nan 8.370 nan 0.000 0.504 421 D N -0.749 119.651 120.400 0.001 0.000 2.392 421 D HA -0.117 4.522 4.640 -0.002 0.000 0.228 421 D C 0.674 176.961 176.300 -0.021 0.000 1.003 421 D CA 0.868 54.863 54.000 -0.008 0.000 0.917 421 D CB -0.033 40.760 40.800 -0.011 0.000 0.890 421 D HN 0.433 nan 8.370 nan 0.000 0.532 422 K N -0.726 119.658 120.400 -0.028 0.000 2.380 422 K HA 0.097 4.416 4.320 -0.002 0.000 0.198 422 K C 0.195 176.754 176.600 -0.068 0.000 1.070 422 K CA -0.088 56.172 56.287 -0.045 0.000 1.040 422 K CB 0.638 33.111 32.500 -0.045 0.000 0.903 422 K HN -0.027 nan 8.250 nan 0.000 0.549 423 T N 1.430 115.943 114.554 -0.068 0.000 2.933 423 T HA 0.010 4.359 4.350 -0.002 0.000 0.306 423 T C -0.012 174.601 174.700 -0.145 0.000 1.045 423 T CA 0.573 62.585 62.100 -0.146 0.000 1.143 423 T CB 0.711 69.511 68.868 -0.113 0.000 1.003 423 T HN -0.035 nan 8.240 nan 0.000 0.540 424 S N 2.072 117.582 115.700 -0.317 0.000 2.546 424 S HA 0.593 5.062 4.470 -0.002 0.000 0.272 424 S C -1.801 172.535 174.600 -0.439 0.000 1.140 424 S CA -0.786 57.281 58.200 -0.220 0.000 0.920 424 S CB 0.705 63.831 63.200 -0.124 0.000 1.083 424 S HN 0.565 nan 8.310 nan 0.000 0.476 425 Y N 2.068 122.363 120.300 -0.009 0.000 2.468 425 Y HA 0.481 5.030 4.550 -0.002 0.000 0.342 425 Y C 0.382 176.230 175.900 -0.086 0.000 1.021 425 Y CA -0.970 57.058 58.100 -0.119 0.000 1.079 425 Y CB 1.549 39.846 38.460 -0.272 0.000 1.226 425 Y HN 0.394 nan 8.280 nan 0.000 0.460 426 K N 4.381 124.821 120.400 0.068 0.000 2.285 426 K HA 0.468 4.787 4.320 -0.002 0.000 0.286 426 K C -1.102 175.501 176.600 0.006 0.000 1.072 426 K CA 0.000 56.304 56.287 0.028 0.000 0.913 426 K CB 0.531 33.048 32.500 0.029 0.000 1.067 426 K HN 0.545 nan 8.250 nan 0.000 0.479 427 I N 2.156 122.725 120.570 -0.002 0.000 2.466 427 I HA 0.209 4.379 4.170 -0.002 0.000 0.289 427 I C -0.664 175.456 176.117 0.005 0.000 1.026 427 I CA -0.751 60.537 61.300 -0.021 0.000 1.078 427 I CB 1.929 39.892 38.000 -0.060 0.000 1.249 427 I HN 0.499 nan 8.210 nan 0.000 0.429 428 D N 4.760 125.177 120.400 0.029 0.000 2.780 428 D HA 0.616 5.255 4.640 -0.002 0.000 0.242 428 D C 0.116 176.431 176.300 0.026 0.000 1.135 428 D CA 0.520 54.533 54.000 0.023 0.000 0.859 428 D CB 2.446 43.261 40.800 0.026 0.000 1.530 428 D HN 0.827 nan 8.370 nan 0.000 0.493 429 G N 3.508 112.316 108.800 0.013 0.000 2.693 429 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.226 429 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.226 429 G C 0.569 175.475 174.900 0.009 0.000 1.354 429 G CA 0.162 45.269 45.100 0.012 0.000 0.873 429 G HN 0.572 nan 8.290 nan 0.000 0.562 430 K N 0.076 120.482 120.400 0.011 0.000 2.361 430 K HA 0.298 4.617 4.320 -0.002 0.000 0.196 430 K C 1.321 177.924 176.600 0.005 0.000 1.039 430 K CA 0.903 57.194 56.287 0.006 0.000 1.001 430 K CB 0.127 32.638 32.500 0.017 0.000 0.795 430 K HN 0.888 nan 8.250 nan 0.000 0.495 431 G N -0.196 108.616 108.800 0.020 0.000 2.605 431 G HA2 0.462 4.421 3.960 -0.002 0.000 0.296 431 G HA3 0.462 4.421 3.960 -0.002 0.000 0.296 431 G C -2.258 172.705 174.900 0.105 0.000 1.304 431 G CA -0.569 44.549 45.100 0.030 0.000 0.941 431 G HN 0.207 nan 8.290 nan 0.000 0.475 432 W N 0.790 122.021 121.300 -0.116 0.000 3.296 432 W HA 0.619 5.278 4.660 -0.002 0.000 0.314 432 W C -1.118 175.314 176.519 -0.146 0.000 1.238 432 W CA -0.763 56.502 57.345 -0.133 0.000 1.193 432 W CB 1.664 31.037 29.460 -0.146 0.000 1.383 432 W HN 0.801 nan 8.180 nan 0.000 0.545 433 Q N 4.422 123.411 119.800 -1.352 0.000 2.379 433 Q HA 0.305 4.644 4.340 -0.002 0.000 0.278 433 Q C 0.267 174.769 176.000 -2.496 0.000 1.068 433 Q CA -0.954 53.918 55.803 -1.551 0.000 0.816 433 Q CB 2.685 31.057 28.738 -0.609 0.000 1.387 433 Q HN 0.646 nan 8.270 nan 0.000 0.413 434 K N 0.751 119.451 120.400 -2.833 0.000 2.034 434 K HA -0.220 4.099 4.320 -0.002 0.000 0.214 434 K C -0.407 175.571 176.600 -1.037 0.000 1.051 434 K CA 2.713 57.961 56.287 -1.731 0.000 0.931 434 K CB 0.063 31.723 32.500 -1.400 0.000 0.715 434 K HN 0.902 nan 8.250 nan 0.000 0.446 435 D N -3.784 116.032 120.400 -0.974 0.000 2.809 435 D HA -0.004 4.635 4.640 -0.002 0.000 0.336 435 D C -0.113 175.990 176.300 -0.329 0.000 1.367 435 D CA -0.739 52.960 54.000 -0.502 0.000 0.815 435 D CB 0.406 41.022 40.800 -0.308 0.000 1.381 435 D HN -0.094 nan 8.370 nan 0.000 0.471 436 K N -0.266 120.031 120.400 -0.172 0.000 2.228 436 K HA -0.200 4.119 4.320 -0.002 0.000 0.205 436 K C 1.546 178.157 176.600 0.019 0.000 1.045 436 K CA 2.002 58.249 56.287 -0.067 0.000 0.931 436 K CB -0.326 32.143 32.500 -0.052 0.000 0.727 436 K HN 0.436 nan 8.250 nan 0.000 0.458 437 S N -0.681 115.045 115.700 0.043 0.000 2.469 437 S HA -0.138 4.331 4.470 -0.002 0.000 0.238 437 S C 1.128 175.905 174.600 0.295 0.000 0.998 437 S CA 0.561 58.849 58.200 0.146 0.000 0.957 437 S CB -0.422 62.875 63.200 0.162 0.000 0.764 437 S HN 0.421 nan 8.310 nan 0.000 0.514 438 W N 2.901 124.172 121.300 -0.049 0.000 3.292 438 W HA 0.482 5.141 4.660 -0.002 0.000 0.263 438 W C 1.808 178.337 176.519 0.017 0.000 1.318 438 W CA -0.560 56.779 57.345 -0.010 0.000 1.663 438 W CB -1.205 28.236 29.460 -0.032 0.000 1.114 438 W HN 0.582 nan 8.180 nan 0.000 0.706 439 G N 1.089 110.002 108.800 0.189 0.000 2.622 439 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.307 439 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.307 439 G C 1.215 176.181 174.900 0.110 0.000 1.226 439 G CA 0.641 45.809 45.100 0.113 0.000 0.997 439 G HN 0.470 nan 8.290 nan 0.000 0.551 440 G N -0.872 107.993 108.800 0.107 0.000 3.042 440 G HA2 0.368 4.327 3.960 -0.002 0.000 0.212 440 G HA3 0.368 4.327 3.960 -0.002 0.000 0.212 440 G C 0.519 175.495 174.900 0.126 0.000 1.166 440 G CA 0.867 46.021 45.100 0.090 0.000 0.767 440 G HN 0.797 nan 8.290 nan 0.000 0.546 441 Y N 1.817 122.161 120.300 0.074 0.000 2.402 441 Y HA 0.457 5.006 4.550 -0.002 0.000 0.333 441 Y C -0.501 175.517 175.900 0.197 0.000 1.076 441 Y CA -0.993 57.162 58.100 0.093 0.000 1.299 441 Y CB 0.494 38.961 38.460 0.012 0.000 1.197 441 Y HN -0.003 nan 8.280 nan 0.000 0.517 442 N N 3.159 121.401 118.700 -0.763 0.000 2.229 442 N HA 0.415 5.154 4.740 -0.002 0.000 0.298 442 N C -1.655 173.476 175.510 -0.632 0.000 1.114 442 N CA -0.684 52.088 53.050 -0.463 0.000 0.776 442 N CB 2.181 40.545 38.487 -0.203 0.000 1.501 442 N HN 0.322 nan 8.380 nan 0.000 0.474 443 V N 1.388 121.226 119.914 -0.128 0.000 2.488 443 V HA 0.362 4.481 4.120 -0.002 0.000 0.277 443 V C 0.358 176.439 176.094 -0.022 0.000 1.046 443 V CA -0.127 62.200 62.300 0.045 0.000 0.986 443 V CB 0.574 32.563 31.823 0.275 0.000 0.989 443 V HN 0.858 nan 8.190 nan 0.000 0.475 444 T N 3.838 118.366 114.554 -0.045 0.000 2.918 444 T HA 0.773 5.122 4.350 -0.002 0.000 0.286 444 T C -0.419 174.219 174.700 -0.103 0.000 1.026 444 T CA -1.024 61.052 62.100 -0.040 0.000 1.031 444 T CB 1.768 70.642 68.868 0.011 0.000 1.046 444 T HN 0.781 nan 8.240 nan 0.000 0.479 445 R N 0.761 121.190 120.500 -0.118 0.000 2.832 445 R HA 0.540 4.880 4.340 -0.002 0.000 0.271 445 R C -0.087 176.140 176.300 -0.122 0.000 0.996 445 R CA -1.050 54.894 56.100 -0.260 0.000 0.977 445 R CB 0.715 30.847 30.300 -0.279 0.000 1.168 445 R HN 0.756 nan 8.270 nan 0.000 0.482 446 Y N -1.327 118.990 120.300 0.029 0.000 2.436 446 Y HA 0.270 4.819 4.550 -0.001 0.000 0.288 446 Y C 0.389 176.308 175.900 0.032 0.000 1.112 446 Y CA -0.316 57.808 58.100 0.040 0.000 1.220 446 Y CB 0.175 38.673 38.460 0.063 0.000 1.073 446 Y HN 0.615 nan 8.280 nan 0.000 0.552 447 E N 1.687 121.936 120.200 0.082 0.000 2.114 447 E HA 0.413 4.762 4.350 -0.002 0.000 0.266 447 E C -1.423 175.175 176.600 -0.003 0.000 0.896 447 E CA -0.678 55.764 56.400 0.070 0.000 0.750 447 E CB 1.221 30.974 29.700 0.089 0.000 1.121 447 E HN 0.016 nan 8.360 nan 0.000 0.413 448 V N 5.869 125.789 119.914 0.009 0.000 2.405 448 V HA 0.148 4.267 4.120 -0.002 0.000 0.264 448 V C -0.078 176.010 176.094 -0.010 0.000 1.048 448 V CA -0.364 61.932 62.300 -0.007 0.000 0.966 448 V CB 0.705 32.530 31.823 0.004 0.000 1.015 448 V HN 0.524 nan 8.190 nan 0.000 0.477 449 V N 2.693 122.593 119.914 -0.023 0.000 2.380 449 V HA 0.628 4.747 4.120 -0.002 0.000 0.286 449 V C -0.272 175.808 176.094 -0.024 0.000 1.015 449 V CA -1.025 61.261 62.300 -0.025 0.000 0.834 449 V CB 1.411 33.213 31.823 -0.035 0.000 1.009 449 V HN 0.636 nan 8.190 nan 0.000 0.428 450 N N 3.148 121.838 118.700 -0.017 0.000 2.530 450 N HA 0.837 5.576 4.740 -0.002 0.000 0.277 450 N C 0.625 176.127 175.510 -0.014 0.000 1.168 450 N CA 1.060 54.103 53.050 -0.012 0.000 0.979 450 N CB 1.770 40.253 38.487 -0.006 0.000 1.141 450 N HN 1.440 nan 8.380 nan 0.000 0.459 451 G N 1.039 109.833 108.800 -0.009 0.000 2.297 451 G HA2 -0.188 3.772 3.960 -0.002 0.000 0.209 451 G HA3 -0.188 3.772 3.960 -0.002 0.000 0.209 451 G C -1.291 173.604 174.900 -0.008 0.000 1.267 451 G CA -0.837 44.256 45.100 -0.011 0.000 1.127 451 G HN 0.522 nan 8.290 nan 0.000 0.498 452 N N 1.423 120.114 118.700 -0.015 0.000 2.420 452 N HA 0.421 5.160 4.740 -0.002 0.000 0.249 452 N C -0.170 175.330 175.510 -0.017 0.000 1.033 452 N CA -0.165 52.877 53.050 -0.014 0.000 0.944 452 N CB 0.929 39.399 38.487 -0.029 0.000 1.113 452 N HN 0.411 nan 8.380 nan 0.000 0.502 453 I N 2.629 123.208 120.570 0.014 0.000 2.315 453 I HA 0.139 4.308 4.170 -0.002 0.000 0.291 453 I C 0.625 176.740 176.117 -0.004 0.000 1.006 453 I CA -0.780 60.510 61.300 -0.016 0.000 1.265 453 I CB 0.626 38.629 38.000 0.004 0.000 1.387 453 I HN 0.455 nan 8.210 nan 0.000 0.475 454 D N 5.029 125.342 120.400 -0.145 0.000 2.487 454 D HA 0.187 4.826 4.640 -0.002 0.000 0.262 454 D C 0.979 176.946 176.300 -0.555 0.000 1.130 454 D CA -0.737 53.168 54.000 -0.158 0.000 1.038 454 D CB 0.969 41.711 40.800 -0.097 0.000 1.142 454 D HN 0.213 nan 8.370 nan 0.000 0.575 455 L N 0.148 121.135 121.223 -0.393 0.000 2.012 455 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 455 L C 1.988 178.658 176.870 -0.334 0.000 1.073 455 L CA 1.964 56.512 54.840 -0.487 0.000 0.748 455 L CB -0.752 41.281 42.059 -0.042 0.000 0.891 455 L HN 0.445 nan 8.230 nan 0.000 0.431 456 K N -0.985 119.303 120.400 -0.187 0.000 2.063 456 K HA -0.272 4.047 4.320 -0.002 0.000 0.208 456 K C 2.167 178.682 176.600 -0.141 0.000 1.048 456 K CA 1.807 58.023 56.287 -0.118 0.000 0.928 456 K CB -0.209 32.243 32.500 -0.079 0.000 0.713 456 K HN 0.390 nan 8.250 nan 0.000 0.442 457 Q N 0.837 120.517 119.800 -0.201 0.000 2.083 457 Q HA -0.058 4.281 4.340 -0.002 0.000 0.198 457 Q C 1.830 177.702 176.000 -0.213 0.000 0.969 457 Q CA 1.769 57.465 55.803 -0.178 0.000 0.838 457 Q CB -0.234 28.399 28.738 -0.174 0.000 0.900 457 Q HN 0.271 nan 8.270 nan 0.000 0.436 458 A N 0.291 122.855 122.820 -0.427 0.000 1.972 458 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 458 A C 2.117 179.709 177.584 0.014 0.000 1.169 458 A CA 1.481 53.265 52.037 -0.422 0.000 0.635 458 A CB -0.690 17.488 19.000 -1.370 0.000 0.810 458 A HN 0.499 nan 8.150 nan 0.000 0.446 459 I N -0.938 119.651 120.570 0.033 0.000 2.233 459 I HA -0.218 3.951 4.170 -0.002 0.000 0.243 459 I C 2.556 178.714 176.117 0.068 0.000 1.093 459 I CA 1.617 62.995 61.300 0.130 0.000 1.380 459 I CB -0.355 37.693 38.000 0.079 0.000 1.067 459 I HN 0.535 nan 8.210 nan 0.000 0.413 460 E N 1.134 121.342 120.200 0.014 0.000 2.085 460 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 460 E C 1.757 178.379 176.600 0.037 0.000 0.994 460 E CA 1.902 58.311 56.400 0.015 0.000 0.801 460 E CB 0.066 29.754 29.700 -0.019 0.000 0.743 460 E HN 0.488 nan 8.360 nan 0.000 0.453 461 S N -0.555 115.161 115.700 0.026 0.000 2.575 461 S HA 0.146 4.615 4.470 -0.002 0.000 0.237 461 S C 0.452 175.110 174.600 0.095 0.000 0.975 461 S CA 0.242 58.471 58.200 0.049 0.000 0.960 461 S CB 0.608 63.806 63.200 -0.003 0.000 0.822 461 S HN 0.172 nan 8.310 nan 0.000 0.472 462 S N 2.348 118.134 115.700 0.144 0.000 3.405 462 S HA -0.188 4.281 4.470 -0.002 0.000 0.373 462 S C -0.277 174.368 174.600 0.076 0.000 0.939 462 S CA 0.452 58.771 58.200 0.199 0.000 1.295 462 S CB -1.822 61.563 63.200 0.308 0.000 0.919 462 S HN 0.753 nan 8.310 nan 0.000 0.535 463 D N 1.505 121.973 120.400 0.114 0.000 2.344 463 D HA 0.132 4.771 4.640 -0.002 0.000 0.253 463 D C 1.377 177.703 176.300 0.044 0.000 1.255 463 D CA -0.341 53.640 54.000 -0.032 0.000 0.894 463 D CB 0.353 41.119 40.800 -0.057 0.000 1.067 463 D HN 0.472 nan 8.370 nan 0.000 0.492 464 N N 3.839 122.405 118.700 -0.224 0.000 2.104 464 N HA -0.157 4.582 4.740 -0.002 0.000 0.190 464 N C 1.843 177.137 175.510 -0.360 0.000 1.024 464 N CA 0.856 53.663 53.050 -0.405 0.000 0.853 464 N CB -0.020 37.931 38.487 -0.894 0.000 1.008 464 N HN 0.583 nan 8.380 nan 0.000 0.424 465 I N 0.060 120.451 120.570 -0.298 0.000 2.179 465 I HA -0.269 3.900 4.170 -0.002 0.000 0.242 465 I C 2.115 178.006 176.117 -0.377 0.000 1.088 465 I CA 0.920 62.039 61.300 -0.302 0.000 1.357 465 I CB -0.319 37.524 38.000 -0.262 0.000 1.051 465 I HN -0.017 nan 8.210 nan 0.000 0.409 466 F N 1.504 121.202 119.950 -0.419 0.000 2.091 466 F HA -0.289 4.237 4.527 -0.002 0.000 0.299 466 F C 2.116 177.583 175.800 -0.555 0.000 1.103 466 F CA 1.843 59.532 58.000 -0.518 0.000 1.228 466 F CB -0.411 38.260 39.000 -0.549 0.000 0.984 466 F HN -0.110 nan 8.300 nan 0.000 0.477 467 F N 0.058 120.061 119.950 0.088 0.000 2.325 467 F HA -0.017 4.509 4.527 -0.002 0.000 0.299 467 F C 2.482 178.273 175.800 -0.015 0.000 1.090 467 F CA 0.771 58.819 58.000 0.080 0.000 1.392 467 F CB -1.088 38.053 39.000 0.235 0.000 1.053 467 F HN 0.067 nan 8.300 nan 0.000 0.521 468 A N 0.598 123.475 122.820 0.096 0.000 1.902 468 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 468 A C 2.276 179.767 177.584 -0.154 0.000 1.181 468 A CA 1.443 53.553 52.037 0.123 0.000 0.623 468 A CB -0.557 18.566 19.000 0.206 0.000 0.818 468 A HN 0.304 nan 8.150 nan 0.000 0.443 469 R N -0.781 119.383 120.500 -0.560 0.000 2.115 469 R HA -0.017 4.322 4.340 -0.002 0.000 0.226 469 R C 1.949 177.894 176.300 -0.593 0.000 1.100 469 R CA 1.151 56.753 56.100 -0.830 0.000 0.980 469 R CB -0.466 28.822 30.300 -1.687 0.000 0.875 469 R HN 0.387 nan 8.270 nan 0.000 0.445 470 V N 1.212 120.828 119.914 -0.496 0.000 2.343 470 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 470 V C 2.463 178.548 176.094 -0.014 0.000 1.051 470 V CA 2.011 64.204 62.300 -0.178 0.000 1.036 470 V CB -0.608 31.164 31.823 -0.085 0.000 0.654 470 V HN 0.385 nan 8.190 nan 0.000 0.451 471 A N -0.287 122.534 122.820 0.002 0.000 1.877 471 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 471 A C 2.201 179.772 177.584 -0.020 0.000 1.186 471 A CA 1.732 53.771 52.037 0.004 0.000 0.620 471 A CB -0.530 18.368 19.000 -0.170 0.000 0.822 471 A HN 0.495 nan 8.150 nan 0.000 0.443 472 L N -0.802 120.406 121.223 -0.025 0.000 2.046 472 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 472 L C 2.650 179.541 176.870 0.035 0.000 1.077 472 L CA 1.730 56.589 54.840 0.031 0.000 0.747 472 L CB -0.455 41.654 42.059 0.083 0.000 0.896 472 L HN 0.486 nan 8.230 nan 0.000 0.432 473 E N 0.660 120.867 120.200 0.012 0.000 2.153 473 E HA -0.192 4.158 4.350 -0.002 0.000 0.194 473 E C 2.103 178.739 176.600 0.061 0.000 0.988 473 E CA 1.303 57.729 56.400 0.044 0.000 0.811 473 E CB -0.180 29.557 29.700 0.062 0.000 0.746 473 E HN 0.402 nan 8.360 nan 0.000 0.466 474 L N -0.697 120.573 121.223 0.079 0.000 2.072 474 L HA 0.149 4.488 4.340 -0.002 0.000 0.205 474 L C 1.190 178.123 176.870 0.104 0.000 1.079 474 L CA 0.571 55.477 54.840 0.109 0.000 0.752 474 L CB -0.540 41.631 42.059 0.186 0.000 0.906 474 L HN 0.364 nan 8.230 nan 0.000 0.436 475 G N -0.936 107.919 108.800 0.092 0.000 2.705 475 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.686 475 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.686 475 G C 0.670 175.634 174.900 0.107 0.000 1.285 475 G CA -0.099 45.049 45.100 0.080 0.000 0.800 475 G HN 0.272 nan 8.290 nan 0.000 0.611 476 S N 0.808 116.554 115.700 0.077 0.000 2.368 476 S HA -0.259 4.210 4.470 -0.002 0.000 0.226 476 S C 2.136 176.823 174.600 0.145 0.000 1.044 476 S CA 2.124 60.384 58.200 0.100 0.000 1.062 476 S CB -0.302 62.932 63.200 0.057 0.000 0.931 476 S HN 1.024 nan 8.310 nan 0.000 0.440 477 K N 1.421 121.881 120.400 0.101 0.000 2.009 477 K HA -0.127 4.192 4.320 -0.002 0.000 0.210 477 K C 2.272 178.927 176.600 0.092 0.000 1.049 477 K CA 1.631 57.969 56.287 0.084 0.000 0.929 477 K CB -0.278 32.257 32.500 0.058 0.000 0.714 477 K HN 0.443 nan 8.250 nan 0.000 0.440 478 K N -0.470 119.990 120.400 0.101 0.000 2.148 478 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 478 K C 2.028 178.693 176.600 0.109 0.000 1.050 478 K CA 1.152 57.491 56.287 0.087 0.000 0.942 478 K CB -0.193 32.357 32.500 0.083 0.000 0.724 478 K HN 0.130 nan 8.250 nan 0.000 0.446 479 F N 2.267 122.228 119.950 0.019 0.000 2.113 479 F HA -0.148 4.378 4.527 -0.002 0.000 0.297 479 F C 2.379 178.187 175.800 0.013 0.000 1.103 479 F CA 1.455 59.467 58.000 0.020 0.000 1.248 479 F CB -0.012 39.004 39.000 0.027 0.000 0.999 479 F HN 0.012 nan 8.300 nan 0.000 0.475 480 E N 0.379 120.678 120.200 0.165 0.000 2.077 480 E HA -0.275 4.074 4.350 -0.002 0.000 0.193 480 E C 2.326 178.898 176.600 -0.046 0.000 0.989 480 E CA 1.264 57.694 56.400 0.050 0.000 0.800 480 E CB -0.242 29.521 29.700 0.105 0.000 0.746 480 E HN 0.386 nan 8.360 nan 0.000 0.452 481 K N -0.251 120.138 120.400 -0.019 0.000 2.097 481 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 481 K C 2.076 178.627 176.600 -0.081 0.000 1.049 481 K CA 1.272 57.539 56.287 -0.034 0.000 0.933 481 K CB -0.293 32.201 32.500 -0.009 0.000 0.717 481 K HN 0.207 nan 8.250 nan 0.000 0.442 482 G N 1.240 109.969 108.800 -0.118 0.000 2.418 482 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 482 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 482 G C 1.456 176.223 174.900 -0.221 0.000 1.158 482 G CA 0.577 45.580 45.100 -0.161 0.000 0.771 482 G HN 0.150 nan 8.290 nan 0.000 0.545 483 M N 0.614 120.024 119.600 -0.317 0.000 2.117 483 M HA -0.028 4.451 4.480 -0.002 0.000 0.262 483 M C 2.376 178.574 176.300 -0.171 0.000 1.065 483 M CA 1.494 56.619 55.300 -0.293 0.000 1.114 483 M CB -0.878 31.518 32.600 -0.340 0.000 1.361 483 M HN 0.348 nan 8.290 nan 0.000 0.408 484 K N 0.589 120.915 120.400 -0.123 0.000 2.097 484 K HA -0.199 4.120 4.320 -0.002 0.000 0.206 484 K C 2.069 178.612 176.600 -0.094 0.000 1.049 484 K CA 1.493 57.735 56.287 -0.076 0.000 0.933 484 K CB -0.100 32.376 32.500 -0.041 0.000 0.717 484 K HN 0.167 nan 8.250 nan 0.000 0.442 485 K N 0.726 121.062 120.400 -0.106 0.000 2.209 485 K HA -0.096 4.223 4.320 -0.002 0.000 0.204 485 K C 1.763 178.266 176.600 -0.162 0.000 1.048 485 K CA 1.095 57.315 56.287 -0.112 0.000 0.940 485 K CB -0.006 32.435 32.500 -0.097 0.000 0.729 485 K HN 0.226 nan 8.250 nan 0.000 0.451 486 L N -0.738 120.375 121.223 -0.184 0.000 2.552 486 L HA 0.075 4.414 4.340 -0.002 0.000 0.227 486 L C 1.249 177.921 176.870 -0.330 0.000 1.146 486 L CA 0.659 55.358 54.840 -0.236 0.000 0.858 486 L CB 0.056 41.991 42.059 -0.207 0.000 0.969 486 L HN 0.577 nan 8.230 nan 0.000 0.451 487 G N -0.368 108.274 108.800 -0.263 0.000 2.179 487 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.220 487 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.220 487 G C 0.200 175.060 174.900 -0.067 0.000 0.990 487 G CA -0.165 44.778 45.100 -0.262 0.000 0.646 487 G HN 0.053 nan 8.290 nan 0.000 0.517 488 V N 1.050 120.922 119.914 -0.071 0.000 2.421 488 V HA 0.517 4.636 4.120 -0.002 0.000 0.271 488 V C 1.598 177.713 176.094 0.034 0.000 1.031 488 V CA 1.584 63.881 62.300 -0.005 0.000 1.032 488 V CB 0.320 32.117 31.823 -0.045 0.000 1.009 488 V HN 1.810 nan 8.190 nan 0.000 0.477 489 G N 4.025 112.878 108.800 0.088 0.000 2.380 489 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.197 489 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.197 489 G C 0.043 175.010 174.900 0.112 0.000 1.001 489 G CA -0.217 44.935 45.100 0.087 0.000 0.668 489 G HN 0.603 nan 8.290 nan 0.000 0.483 490 E N 1.257 121.550 120.200 0.155 0.000 2.345 490 E HA 0.430 4.779 4.350 -0.002 0.000 0.259 490 E C -0.694 176.020 176.600 0.189 0.000 1.117 490 E CA -0.681 55.829 56.400 0.183 0.000 0.913 490 E CB 0.700 30.567 29.700 0.278 0.000 1.057 490 E HN 0.202 nan 8.360 nan 0.000 0.432 491 D N 1.052 121.522 120.400 0.117 0.000 2.414 491 D HA 0.088 4.727 4.640 -0.002 0.000 0.242 491 D C -0.159 176.145 176.300 0.008 0.000 1.129 491 D CA 0.266 54.294 54.000 0.047 0.000 0.885 491 D CB 0.524 41.321 40.800 -0.005 0.000 1.198 491 D HN 0.243 nan 8.370 nan 0.000 0.437 492 I N 4.174 124.713 120.570 -0.052 0.000 2.337 492 I HA 0.101 4.270 4.170 -0.002 0.000 0.291 492 I C -1.547 174.348 176.117 -0.370 0.000 1.046 492 I CA -1.579 59.539 61.300 -0.303 0.000 1.324 492 I CB 0.951 38.923 38.000 -0.048 0.000 1.409 492 I HN 0.081 nan 8.210 nan 0.000 0.494 493 P HA 0.054 nan 4.420 nan 0.000 0.231 493 P C -0.217 176.946 177.300 -0.228 0.000 1.756 493 P CA 0.184 63.033 63.100 -0.418 0.000 0.990 493 P CB 0.320 31.695 31.700 -0.542 0.000 1.973 494 S N 1.259 116.922 115.700 -0.062 0.000 2.766 494 S HA 0.404 4.873 4.470 -0.002 0.000 0.307 494 S C 0.449 175.130 174.600 0.134 0.000 1.121 494 S CA -0.612 57.663 58.200 0.125 0.000 0.980 494 S CB 0.999 64.431 63.200 0.387 0.000 1.159 494 S HN 0.217 nan 8.310 nan 0.000 0.546 495 D N 0.077 120.616 120.400 0.231 0.000 2.424 495 D HA 0.177 4.816 4.640 -0.002 0.000 0.220 495 D C -0.488 175.993 176.300 0.302 0.000 1.150 495 D CA -0.020 54.123 54.000 0.237 0.000 0.831 495 D CB -0.304 40.645 40.800 0.248 0.000 0.981 495 D HN 0.348 nan 8.370 nan 0.000 0.500 496 Y N 0.477 120.804 120.300 0.045 0.000 2.513 496 Y HA 0.426 4.975 4.550 -0.002 0.000 0.340 496 Y C -2.859 172.826 175.900 -0.360 0.000 1.055 496 Y CA -2.335 55.669 58.100 -0.159 0.000 1.020 496 Y CB 2.384 40.713 38.460 -0.218 0.000 1.301 496 Y HN -0.249 nan 8.280 nan 0.000 0.453 497 P HA 0.242 nan 4.420 nan 0.000 0.280 497 P C -1.431 175.475 177.300 -0.658 0.000 1.300 497 P CA 0.493 63.164 63.100 -0.715 0.000 0.785 497 P CB -0.003 31.312 31.700 -0.642 0.000 0.874 498 F N 2.450 122.380 119.950 -0.033 0.000 2.495 498 F HA 0.349 4.875 4.527 -0.002 0.000 0.327 498 F C 0.684 176.508 175.800 0.041 0.000 1.103 498 F CA -0.980 57.108 58.000 0.147 0.000 0.949 498 F CB 1.171 40.304 39.000 0.223 0.000 1.142 498 F HN 0.217 nan 8.300 nan 0.000 0.457 499 Y N 2.922 123.356 120.300 0.223 0.000 2.425 499 Y HA 0.044 4.593 4.550 -0.002 0.000 0.331 499 Y C 0.902 176.894 175.900 0.153 0.000 1.157 499 Y CA -0.610 57.572 58.100 0.135 0.000 1.372 499 Y CB 0.248 38.767 38.460 0.098 0.000 1.253 499 Y HN 0.514 nan 8.280 nan 0.000 0.536 500 N N 2.096 120.914 118.700 0.197 0.000 2.482 500 N HA 0.238 4.977 4.740 -0.002 0.000 0.260 500 N C -0.432 175.190 175.510 0.187 0.000 1.236 500 N CA -0.333 52.824 53.050 0.177 0.000 0.938 500 N CB 0.922 39.480 38.487 0.118 0.000 1.128 500 N HN 0.656 nan 8.380 nan 0.000 0.448 501 A N 1.228 124.146 122.820 0.163 0.000 2.445 501 A HA 0.113 4.432 4.320 -0.002 0.000 0.242 501 A C 0.130 177.779 177.584 0.109 0.000 1.075 501 A CA -0.179 51.939 52.037 0.134 0.000 0.777 501 A CB 0.105 19.171 19.000 0.110 0.000 1.013 501 A HN 0.696 nan 8.150 nan 0.000 0.493 502 Q N 0.732 120.591 119.800 0.098 0.000 2.325 502 Q HA 0.681 5.020 4.340 -0.002 0.000 0.262 502 Q C -0.636 175.406 176.000 0.070 0.000 0.968 502 Q CA -0.003 55.848 55.803 0.080 0.000 0.877 502 Q CB 1.767 30.550 28.738 0.075 0.000 1.253 502 Q HN 0.753 nan 8.270 nan 0.000 0.448 509 D N 1.041 121.438 120.400 -0.006 0.000 2.224 509 D HA -0.056 4.583 4.640 -0.002 0.000 0.205 509 D C 0.883 177.171 176.300 -0.020 0.000 0.965 509 D CA 0.821 54.819 54.000 -0.003 0.000 0.852 509 D CB 0.177 40.977 40.800 -0.001 0.000 0.947 509 D HN 0.227 nan 8.370 nan 0.000 0.494 510 N N 1.738 120.409 118.700 -0.047 0.000 2.442 510 N HA -0.072 4.667 4.740 -0.002 0.000 0.265 510 N C 0.961 176.417 175.510 -0.091 0.000 1.138 510 N CA 0.138 53.141 53.050 -0.079 0.000 0.956 510 N CB 1.606 40.025 38.487 -0.113 0.000 1.067 510 N HN 0.048 nan 8.380 nan 0.000 0.474 511 E N 4.098 124.260 120.200 -0.063 0.000 2.097 511 E HA -0.193 4.156 4.350 -0.002 0.000 0.196 511 E C 1.402 177.941 176.600 -0.102 0.000 1.000 511 E CA 1.290 57.689 56.400 -0.002 0.000 0.804 511 E CB 0.136 29.911 29.700 0.124 0.000 0.740 511 E HN 0.726 nan 8.360 nan 0.000 0.454 512 I N 0.439 120.788 120.570 -0.368 0.000 2.439 512 I HA -0.223 3.947 4.170 -0.002 0.000 0.251 512 I C 2.249 178.194 176.117 -0.287 0.000 1.139 512 I CA 0.579 61.541 61.300 -0.564 0.000 1.438 512 I CB -0.091 37.412 38.000 -0.828 0.000 1.085 512 I HN 0.225 nan 8.210 nan 0.000 0.427 513 L N 0.091 121.171 121.223 -0.238 0.000 2.156 513 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 513 L C 2.492 179.262 176.870 -0.167 0.000 1.095 513 L CA 0.907 55.637 54.840 -0.184 0.000 0.770 513 L CB -0.315 41.654 42.059 -0.151 0.000 0.914 513 L HN 0.306 nan 8.230 nan 0.000 0.439 514 L N -0.315 120.816 121.223 -0.154 0.000 2.027 514 L HA -0.208 4.131 4.340 -0.002 0.000 0.206 514 L C 2.753 179.497 176.870 -0.211 0.000 1.074 514 L CA 1.568 56.272 54.840 -0.227 0.000 0.745 514 L CB -0.336 41.632 42.059 -0.152 0.000 0.898 514 L HN 0.273 nan 8.230 nan 0.000 0.433 515 A N -0.267 122.542 122.820 -0.017 0.000 1.858 515 A HA -0.261 4.058 4.320 -0.002 0.000 0.216 515 A C 1.852 179.526 177.584 0.150 0.000 1.190 515 A CA 2.024 54.157 52.037 0.160 0.000 0.617 515 A CB -0.689 18.581 19.000 0.449 0.000 0.827 515 A HN 0.458 nan 8.150 nan 0.000 0.443 516 D N -0.121 120.301 120.400 0.037 0.000 2.144 516 D HA -0.071 4.568 4.640 -0.002 0.000 0.199 516 D C 2.220 178.233 176.300 -0.479 0.000 0.984 516 D CA 1.497 55.342 54.000 -0.259 0.000 0.834 516 D CB -0.355 40.347 40.800 -0.162 0.000 0.955 516 D HN 0.366 nan 8.370 nan 0.000 0.465 517 S N -0.074 115.461 115.700 -0.274 0.000 2.442 517 S HA -0.083 4.386 4.470 -0.002 0.000 0.236 517 S C 2.029 176.545 174.600 -0.140 0.000 1.007 517 S CA 0.970 59.043 58.200 -0.211 0.000 0.965 517 S CB -0.362 62.708 63.200 -0.216 0.000 0.773 517 S HN 0.409 nan 8.310 nan 0.000 0.504 518 G N 0.663 109.372 108.800 -0.151 0.000 2.448 518 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.219 518 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.219 518 G C 0.876 175.934 174.900 0.263 0.000 1.127 518 G CA 0.781 45.936 45.100 0.092 0.000 0.766 518 G HN 0.767 nan 8.290 nan 0.000 0.552 519 Y N -2.574 117.808 120.300 0.137 0.000 2.706 519 Y HA 0.503 5.052 4.550 -0.002 0.000 0.255 519 Y C 1.168 177.134 175.900 0.111 0.000 1.163 519 Y CA -0.986 57.193 58.100 0.132 0.000 1.174 519 Y CB -0.065 38.507 38.460 0.187 0.000 1.200 519 Y HN 0.171 nan 8.280 nan 0.000 0.544 520 G N 1.248 109.986 108.800 -0.103 0.000 2.160 520 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.244 520 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.244 520 G C 0.175 175.014 174.900 -0.102 0.000 1.022 520 G CA 0.369 45.435 45.100 -0.055 0.000 0.741 520 G HN 0.556 nan 8.290 nan 0.000 0.508 521 Q N -0.621 118.984 119.800 -0.325 0.000 2.135 521 Q HA 0.386 4.726 4.340 -0.002 0.000 0.231 521 Q C 1.567 177.460 176.000 -0.178 0.000 0.817 521 Q CA 0.152 55.830 55.803 -0.208 0.000 1.073 521 Q CB 1.018 29.637 28.738 -0.200 0.000 1.176 521 Q HN 0.525 nan 8.270 nan 0.000 0.478 522 G N 0.631 109.336 108.800 -0.158 0.000 2.975 522 G HA2 0.070 4.029 3.960 -0.002 0.000 0.159 522 G HA3 0.070 4.029 3.960 -0.002 0.000 0.159 522 G C 0.575 175.445 174.900 -0.050 0.000 1.525 522 G CA -0.088 44.946 45.100 -0.110 0.000 1.075 522 G HN 0.079 nan 8.290 nan 0.000 0.574 523 E N -0.516 119.670 120.200 -0.024 0.000 2.583 523 E HA 0.207 4.557 4.350 -0.002 0.000 0.213 523 E C 0.366 176.983 176.600 0.028 0.000 0.989 523 E CA -0.277 56.123 56.400 -0.000 0.000 0.991 523 E CB 0.789 30.485 29.700 -0.008 0.000 1.040 523 E HN 0.336 nan 8.360 nan 0.000 0.481 524 I N 1.770 122.366 120.570 0.043 0.000 2.634 524 I HA 0.068 4.237 4.170 -0.002 0.000 0.284 524 I C 0.253 176.411 176.117 0.069 0.000 1.124 524 I CA 0.239 61.578 61.300 0.066 0.000 1.417 524 I CB 0.497 38.551 38.000 0.090 0.000 1.396 524 I HN -0.198 nan 8.210 nan 0.000 0.571 525 L N 7.210 128.479 121.223 0.077 0.000 2.410 525 L HA 0.628 4.967 4.340 -0.002 0.000 0.270 525 L C -0.698 176.235 176.870 0.105 0.000 0.983 525 L CA -0.504 54.392 54.840 0.094 0.000 0.822 525 L CB 2.045 44.157 42.059 0.088 0.000 1.285 525 L HN 0.487 nan 8.230 nan 0.000 0.409 526 I N 2.150 122.793 120.570 0.120 0.000 2.686 526 I HA 0.278 4.447 4.170 -0.002 0.000 0.295 526 I C -0.312 175.907 176.117 0.169 0.000 1.114 526 I CA -0.671 60.703 61.300 0.125 0.000 1.038 526 I CB 2.405 40.448 38.000 0.071 0.000 1.238 526 I HN 0.629 nan 8.210 nan 0.000 0.420 527 N N 5.862 124.679 118.700 0.194 0.000 2.492 527 N HA 0.110 4.849 4.740 -0.002 0.000 0.260 527 N C -2.014 173.621 175.510 0.208 0.000 1.215 527 N CA -1.011 52.182 53.050 0.239 0.000 0.923 527 N CB 1.781 40.440 38.487 0.286 0.000 1.092 527 N HN 0.254 nan 8.380 nan 0.000 0.448 528 P HA -0.130 nan 4.420 nan 0.000 0.215 528 P C 1.466 178.848 177.300 0.136 0.000 1.153 528 P CA 0.789 64.069 63.100 0.300 0.000 0.853 528 P CB 0.279 32.221 31.700 0.403 0.000 0.788 529 V N -0.277 119.669 119.914 0.052 0.000 2.427 529 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 529 V C 2.675 178.724 176.094 -0.075 0.000 1.051 529 V CA 1.913 64.134 62.300 -0.131 0.000 1.048 529 V CB -1.211 30.262 31.823 -0.584 0.000 0.666 529 V HN 0.189 nan 8.190 nan 0.000 0.456 530 Q N -0.200 119.602 119.800 0.002 0.000 2.119 530 Q HA -0.163 4.176 4.340 -0.002 0.000 0.201 530 Q C 2.175 178.215 176.000 0.066 0.000 0.972 530 Q CA 1.775 57.649 55.803 0.117 0.000 0.847 530 Q CB -0.153 28.702 28.738 0.195 0.000 0.903 530 Q HN 0.643 nan 8.270 nan 0.000 0.433 531 I N 0.411 120.993 120.570 0.020 0.000 2.179 531 I HA -0.300 3.869 4.170 -0.002 0.000 0.242 531 I C 2.323 178.430 176.117 -0.017 0.000 1.088 531 I CA 0.912 62.187 61.300 -0.042 0.000 1.357 531 I CB -0.249 37.621 38.000 -0.217 0.000 1.051 531 I HN 0.339 nan 8.210 nan 0.000 0.409 532 L N 0.542 121.742 121.223 -0.039 0.000 2.046 532 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 532 L C 2.876 179.777 176.870 0.050 0.000 1.077 532 L CA 1.993 56.821 54.840 -0.021 0.000 0.747 532 L CB -0.330 41.723 42.059 -0.010 0.000 0.896 532 L HN 0.415 nan 8.230 nan 0.000 0.432 533 S N -0.275 115.459 115.700 0.057 0.000 2.399 533 S HA -0.186 4.283 4.470 -0.002 0.000 0.231 533 S C 1.844 176.468 174.600 0.040 0.000 1.022 533 S CA 1.023 59.272 58.200 0.082 0.000 0.983 533 S CB -0.649 62.671 63.200 0.199 0.000 0.803 533 S HN 0.429 nan 8.310 nan 0.000 0.480 534 I N -0.221 120.368 120.570 0.032 0.000 2.252 534 I HA -0.124 4.045 4.170 -0.002 0.000 0.245 534 I C 2.270 178.400 176.117 0.021 0.000 1.102 534 I CA 1.392 62.679 61.300 -0.022 0.000 1.385 534 I CB -0.453 37.532 38.000 -0.024 0.000 1.064 534 I HN 0.223 nan 8.210 nan 0.000 0.414 535 Y N 1.103 121.351 120.300 -0.087 0.000 2.352 535 Y HA -0.199 4.350 4.550 -0.001 0.000 0.292 535 Y C 2.957 178.802 175.900 -0.092 0.000 1.136 535 Y CA 1.278 59.335 58.100 -0.072 0.000 1.227 535 Y CB -0.632 37.800 38.460 -0.047 0.000 0.991 535 Y HN 0.254 nan 8.280 nan 0.000 0.545 536 S N -0.541 115.192 115.700 0.055 0.000 2.474 536 S HA -0.147 4.322 4.470 -0.002 0.000 0.235 536 S C 2.209 176.762 174.600 -0.078 0.000 0.997 536 S CA 0.621 58.794 58.200 -0.045 0.000 0.949 536 S CB -0.617 62.567 63.200 -0.027 0.000 0.766 536 S HN 0.333 nan 8.310 nan 0.000 0.517 537 A N 2.111 124.892 122.820 -0.065 0.000 2.024 537 A HA 0.113 4.432 4.320 -0.002 0.000 0.220 537 A C 2.194 179.731 177.584 -0.079 0.000 1.164 537 A CA 1.247 53.239 52.037 -0.076 0.000 0.643 537 A CB -0.838 18.107 19.000 -0.092 0.000 0.806 537 A HN 0.587 nan 8.150 nan 0.000 0.451 538 L N -0.859 120.312 121.223 -0.087 0.000 2.127 538 L HA -0.130 4.209 4.340 -0.002 0.000 0.211 538 L C 1.344 178.172 176.870 -0.070 0.000 1.089 538 L CA 1.065 55.868 54.840 -0.061 0.000 0.757 538 L CB -0.259 41.788 42.059 -0.020 0.000 0.899 538 L HN 0.304 nan 8.230 nan 0.000 0.434 539 E N -0.662 119.454 120.200 -0.141 0.000 2.685 539 E HA 0.095 4.444 4.350 -0.002 0.000 0.208 539 E C -0.295 176.241 176.600 -0.106 0.000 0.996 539 E CA 0.093 56.411 56.400 -0.136 0.000 1.054 539 E CB 0.307 29.854 29.700 -0.255 0.000 1.075 539 E HN 0.195 nan 8.360 nan 0.000 0.460 540 N N 1.348 120.001 118.700 -0.078 0.000 2.598 540 N HA 0.040 4.779 4.740 -0.002 0.000 0.295 540 N C -0.654 174.834 175.510 -0.037 0.000 1.729 540 N CA -0.122 52.893 53.050 -0.058 0.000 0.877 540 N CB -0.193 38.261 38.487 -0.055 0.000 1.405 540 N HN -0.105 nan 8.380 nan 0.000 0.491 541 N N 0.824 119.505 118.700 -0.032 0.000 2.710 541 N HA -0.208 4.531 4.740 -0.002 0.000 0.249 541 N C 0.770 176.263 175.510 -0.027 0.000 1.059 541 N CA 1.422 54.458 53.050 -0.022 0.000 0.720 541 N CB -1.349 37.130 38.487 -0.013 0.000 0.983 541 N HN 0.711 nan 8.380 nan 0.000 0.544 542 G N -1.470 107.307 108.800 -0.038 0.000 2.179 542 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.260 542 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.260 542 G C 0.046 174.912 174.900 -0.055 0.000 0.977 542 G CA 0.471 45.542 45.100 -0.048 0.000 0.641 542 G HN 0.535 nan 8.290 nan 0.000 0.533 543 N N -0.229 118.444 118.700 -0.045 0.000 2.459 543 N HA 0.705 5.445 4.740 -0.002 0.000 0.288 543 N C -0.174 175.312 175.510 -0.040 0.000 1.186 543 N CA -0.439 52.586 53.050 -0.042 0.000 0.917 543 N CB 1.400 39.879 38.487 -0.014 0.000 1.219 543 N HN 0.202 nan 8.380 nan 0.000 0.525 544 I N 1.464 122.011 120.570 -0.040 0.000 2.389 544 I HA 0.240 4.409 4.170 -0.002 0.000 0.288 544 I C -0.217 175.980 176.117 0.133 0.000 0.999 544 I CA -0.696 60.602 61.300 -0.002 0.000 1.129 544 I CB 1.229 39.149 38.000 -0.133 0.000 1.288 544 I HN 0.229 nan 8.210 nan 0.000 0.444 545 N N 3.535 122.331 118.700 0.161 0.000 2.493 545 N HA 0.488 5.227 4.740 -0.002 0.000 0.275 545 N C -0.169 175.533 175.510 0.319 0.000 1.186 545 N CA -0.248 52.927 53.050 0.209 0.000 0.978 545 N CB 1.277 39.859 38.487 0.158 0.000 1.184 545 N HN 0.708 nan 8.380 nan 0.000 0.487 546 A N 2.131 125.116 122.820 0.275 0.000 2.488 546 A HA 0.282 4.601 4.320 -0.002 0.000 0.249 546 A C -2.135 175.597 177.584 0.246 0.000 1.083 546 A CA -0.907 51.242 52.037 0.187 0.000 0.768 546 A CB -0.300 18.708 19.000 0.013 0.000 1.017 546 A HN 0.498 nan 8.150 nan 0.000 0.496 547 P HA 0.292 nan 4.420 nan 0.000 0.280 547 P C -0.978 176.466 177.300 0.241 0.000 1.244 547 P CA 0.449 63.630 63.100 0.134 0.000 0.784 547 P CB 0.858 32.554 31.700 -0.007 0.000 0.913 548 H N 2.173 121.312 119.070 0.115 0.000 3.037 548 H HA 0.303 4.858 4.556 -0.002 0.000 0.355 548 H C -0.517 174.885 175.328 0.122 0.000 1.263 548 H CA -0.952 55.184 56.048 0.148 0.000 1.129 548 H CB 0.872 30.691 29.762 0.094 0.000 1.861 548 H HN 0.203 nan 8.280 nan 0.000 0.546 549 L N -0.734 120.583 121.223 0.156 0.000 2.966 549 L HA 0.436 4.775 4.340 -0.002 0.000 0.262 549 L C -0.226 176.679 176.870 0.057 0.000 1.165 549 L CA -0.075 54.789 54.840 0.040 0.000 0.978 549 L CB -0.074 42.002 42.059 0.029 0.000 1.337 549 L HN 0.321 nan 8.230 nan 0.000 0.563 550 L N 1.222 122.523 121.223 0.129 0.000 2.289 550 L HA 0.397 4.736 4.340 -0.002 0.000 0.285 550 L C 1.459 178.388 176.870 0.098 0.000 1.049 550 L CA -0.613 54.253 54.840 0.043 0.000 0.804 550 L CB 1.754 43.778 42.059 -0.057 0.000 1.195 550 L HN 0.048 nan 8.230 nan 0.000 0.428 551 K N 2.276 122.694 120.400 0.030 0.000 2.074 551 K HA -0.210 4.109 4.320 -0.002 0.000 0.209 551 K C 1.039 177.659 176.600 0.034 0.000 1.048 551 K CA 2.261 58.569 56.287 0.036 0.000 0.926 551 K CB -0.007 32.491 32.500 -0.002 0.000 0.713 551 K HN 0.745 nan 8.250 nan 0.000 0.444 552 D N -1.077 119.320 120.400 -0.006 0.000 2.328 552 D HA 0.018 4.657 4.640 -0.002 0.000 0.221 552 D C -0.351 175.929 176.300 -0.033 0.000 1.072 552 D CA -0.030 53.959 54.000 -0.019 0.000 0.850 552 D CB -0.171 40.608 40.800 -0.035 0.000 0.922 552 D HN -0.061 nan 8.370 nan 0.000 0.516 553 T N 1.900 116.439 114.554 -0.025 0.000 2.851 553 T HA 0.123 4.472 4.350 -0.002 0.000 0.298 553 T C 0.371 174.952 174.700 -0.200 0.000 0.977 553 T CA -0.595 61.444 62.100 -0.101 0.000 1.126 553 T CB 0.811 69.628 68.868 -0.086 0.000 0.916 553 T HN -0.049 nan 8.240 nan 0.000 0.529 554 K N 3.946 124.244 120.400 -0.171 0.000 2.350 554 K HA 0.204 4.523 4.320 -0.002 0.000 0.279 554 K C 0.401 176.863 176.600 -0.231 0.000 1.027 554 K CA -0.552 55.646 56.287 -0.148 0.000 0.969 554 K CB 0.337 32.789 32.500 -0.081 0.000 0.954 554 K HN 0.470 nan 8.250 nan 0.000 0.474 555 N N 2.710 121.325 118.700 -0.142 0.000 2.479 555 N HA 0.070 4.809 4.740 -0.002 0.000 0.257 555 N C -0.002 175.485 175.510 -0.037 0.000 1.232 555 N CA 0.219 53.220 53.050 -0.081 0.000 0.920 555 N CB 0.623 39.141 38.487 0.051 0.000 1.105 555 N HN 0.484 nan 8.380 nan 0.000 0.444 556 K N -1.938 118.465 120.400 0.004 0.000 2.578 556 K HA 0.339 4.658 4.320 -0.002 0.000 0.269 556 K C -1.587 175.065 176.600 0.088 0.000 0.941 556 K CA -0.871 55.434 56.287 0.030 0.000 0.847 556 K CB 0.719 33.221 32.500 0.003 0.000 1.397 556 K HN 0.050 nan 8.250 nan 0.000 0.422 557 V N 2.965 122.934 119.914 0.093 0.000 2.555 557 V HA 0.051 4.170 4.120 -0.002 0.000 0.286 557 V C 0.193 176.411 176.094 0.208 0.000 1.044 557 V CA -0.086 62.291 62.300 0.129 0.000 1.026 557 V CB 0.714 32.585 31.823 0.080 0.000 0.981 557 V HN 0.911 nan 8.190 nan 0.000 0.480 558 W N 5.236 126.546 121.300 0.015 0.000 2.726 558 W HA 0.267 4.926 4.660 -0.002 0.000 0.285 558 W C 0.379 176.903 176.519 0.008 0.000 1.110 558 W CA 0.262 57.616 57.345 0.016 0.000 1.579 558 W CB 0.377 29.852 29.460 0.025 0.000 1.118 558 W HN 0.288 nan 8.180 nan 0.000 0.556 559 K N 2.185 122.553 120.400 -0.053 0.000 2.270 559 K HA 0.348 4.667 4.320 -0.002 0.000 0.255 559 K C -0.842 175.702 176.600 -0.093 0.000 0.936 559 K CA -0.629 55.537 56.287 -0.202 0.000 0.809 559 K CB 2.583 34.806 32.500 -0.463 0.000 1.131 559 K HN -0.108 nan 8.250 nan 0.000 0.427 560 K N 1.810 122.172 120.400 -0.063 0.000 2.138 560 K HA 0.256 4.575 4.320 -0.002 0.000 0.263 560 K C -0.257 176.309 176.600 -0.056 0.000 0.965 560 K CA -0.817 55.446 56.287 -0.040 0.000 0.868 560 K CB 0.853 33.343 32.500 -0.016 0.000 1.083 560 K HN 0.535 nan 8.250 nan 0.000 0.443 561 N N 2.291 120.962 118.700 -0.048 0.000 2.686 561 N HA -0.203 4.536 4.740 -0.002 0.000 0.261 561 N C 0.596 176.067 175.510 -0.065 0.000 1.001 561 N CA 0.803 53.824 53.050 -0.048 0.000 0.764 561 N CB -1.288 37.178 38.487 -0.034 0.000 0.898 561 N HN 0.697 nan 8.380 nan 0.000 0.544 562 I N -2.989 117.529 120.570 -0.086 0.000 3.251 562 I HA 0.225 4.394 4.170 -0.002 0.000 0.277 562 I C 0.871 176.936 176.117 -0.086 0.000 1.268 562 I CA 0.744 61.983 61.300 -0.102 0.000 1.449 562 I CB 0.314 38.228 38.000 -0.142 0.000 1.083 562 I HN 0.271 nan 8.210 nan 0.000 0.464 563 I N 0.863 121.390 120.570 -0.071 0.000 2.775 563 I HA 0.345 4.514 4.170 -0.002 0.000 0.295 563 I C -0.145 175.947 176.117 -0.041 0.000 1.287 563 I CA -0.647 60.618 61.300 -0.057 0.000 1.029 563 I CB 2.223 40.182 38.000 -0.068 0.000 1.282 563 I HN 0.200 nan 8.210 nan 0.000 0.426 564 S N 5.105 120.787 115.700 -0.030 0.000 2.632 564 S HA 0.366 4.835 4.470 -0.002 0.000 0.267 564 S C 0.767 175.356 174.600 -0.017 0.000 1.276 564 S CA -0.442 57.745 58.200 -0.021 0.000 0.998 564 S CB 1.662 64.853 63.200 -0.015 0.000 0.953 564 S HN 0.776 nan 8.310 nan 0.000 0.547 565 K N 0.929 121.322 120.400 -0.012 0.000 2.057 565 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 565 K C 2.272 178.870 176.600 -0.003 0.000 1.049 565 K CA 1.798 58.081 56.287 -0.006 0.000 0.931 565 K CB -0.255 32.243 32.500 -0.003 0.000 0.714 565 K HN 0.916 nan 8.250 nan 0.000 0.440 566 E N 0.711 120.908 120.200 -0.004 0.000 2.152 566 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 566 E C 1.501 178.100 176.600 -0.001 0.000 0.983 566 E CA 1.074 57.473 56.400 -0.002 0.000 0.818 566 E CB -0.076 29.622 29.700 -0.002 0.000 0.758 566 E HN 0.142 nan 8.360 nan 0.000 0.467 567 N N 0.682 119.379 118.700 -0.005 0.000 2.409 567 N HA 0.016 4.755 4.740 -0.002 0.000 0.179 567 N C 1.792 177.299 175.510 -0.006 0.000 1.032 567 N CA 0.697 53.744 53.050 -0.004 0.000 0.898 567 N CB -0.002 38.481 38.487 -0.007 0.000 0.971 567 N HN 0.304 nan 8.380 nan 0.000 0.441 568 I N 1.006 121.571 120.570 -0.009 0.000 2.252 568 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 568 I C 2.262 178.385 176.117 0.010 0.000 1.102 568 I CA 0.783 62.079 61.300 -0.006 0.000 1.385 568 I CB -0.180 37.818 38.000 -0.003 0.000 1.064 568 I HN 0.178 nan 8.210 nan 0.000 0.414 569 N N 1.323 120.030 118.700 0.011 0.000 2.166 569 N HA -0.172 4.567 4.740 -0.002 0.000 0.186 569 N C 2.064 177.580 175.510 0.009 0.000 1.019 569 N CA 1.118 54.177 53.050 0.014 0.000 0.856 569 N CB 0.019 38.512 38.487 0.011 0.000 0.993 569 N HN 0.342 nan 8.380 nan 0.000 0.426 570 L N 0.886 122.113 121.223 0.006 0.000 2.012 570 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 570 L C 2.404 179.279 176.870 0.007 0.000 1.073 570 L CA 1.036 55.879 54.840 0.005 0.000 0.748 570 L CB -0.274 41.791 42.059 0.010 0.000 0.891 570 L HN 0.230 nan 8.230 nan 0.000 0.431 571 L N -0.977 120.251 121.223 0.008 0.000 2.027 571 L HA -0.187 4.152 4.340 -0.002 0.000 0.206 571 L C 2.706 179.584 176.870 0.012 0.000 1.074 571 L CA 1.809 56.653 54.840 0.007 0.000 0.745 571 L CB -1.085 40.961 42.059 -0.021 0.000 0.898 571 L HN 0.436 nan 8.230 nan 0.000 0.433 572 T N -4.125 110.443 114.554 0.024 0.000 2.915 572 T HA -0.159 4.190 4.350 -0.002 0.000 0.269 572 T C 1.440 176.142 174.700 0.004 0.000 1.071 572 T CA 1.171 63.289 62.100 0.029 0.000 1.132 572 T CB -0.323 68.583 68.868 0.063 0.000 0.878 572 T HN 0.166 nan 8.240 nan 0.000 0.479 573 D N 1.864 122.265 120.400 0.003 0.000 2.097 573 D HA 0.013 4.652 4.640 -0.002 0.000 0.195 573 D C 2.435 178.728 176.300 -0.010 0.000 0.989 573 D CA 1.523 55.519 54.000 -0.006 0.000 0.827 573 D CB -0.970 39.825 40.800 -0.008 0.000 0.966 573 D HN 0.555 nan 8.370 nan 0.000 0.456 574 G N 0.368 109.163 108.800 -0.008 0.000 2.421 574 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 574 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 574 G C 1.650 176.550 174.900 -0.000 0.000 1.171 574 G CA 0.649 45.745 45.100 -0.008 0.000 0.775 574 G HN 0.215 nan 8.290 nan 0.000 0.543 575 M N -0.001 119.599 119.600 0.000 0.000 2.267 575 M HA -0.090 4.389 4.480 -0.002 0.000 0.263 575 M C 2.545 178.837 176.300 -0.015 0.000 1.063 575 M CA 1.520 56.816 55.300 -0.007 0.000 1.090 575 M CB -0.151 32.445 32.600 -0.006 0.000 1.392 575 M HN 0.284 nan 8.290 nan 0.000 0.422 576 Q N 0.554 120.342 119.800 -0.020 0.000 2.084 576 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 576 Q C 1.962 177.970 176.000 0.012 0.000 0.978 576 Q CA 1.602 57.394 55.803 -0.017 0.000 0.844 576 Q CB -0.004 28.723 28.738 -0.018 0.000 0.898 576 Q HN 0.394 nan 8.270 nan 0.000 0.426 577 Q N -0.772 119.034 119.800 0.009 0.000 2.311 577 Q HA 0.003 4.342 4.340 -0.002 0.000 0.203 577 Q C 2.130 178.155 176.000 0.042 0.000 0.954 577 Q CA 0.790 56.600 55.803 0.013 0.000 0.885 577 Q CB -0.135 28.599 28.738 -0.007 0.000 0.963 577 Q HN 0.297 nan 8.270 nan 0.000 0.471 578 V N 0.189 120.141 119.914 0.063 0.000 2.392 578 V HA -0.198 3.921 4.120 -0.002 0.000 0.249 578 V C 2.230 178.463 176.094 0.231 0.000 1.059 578 V CA 1.397 63.776 62.300 0.132 0.000 1.051 578 V CB -0.369 31.512 31.823 0.097 0.000 0.658 578 V HN 0.106 nan 8.190 nan 0.000 0.455 579 V N -0.181 119.847 119.914 0.191 0.000 2.426 579 V HA -0.048 4.071 4.120 -0.002 0.000 0.242 579 V C 2.118 178.321 176.094 0.181 0.000 1.036 579 V CA 1.511 63.949 62.300 0.229 0.000 1.044 579 V CB -0.642 31.277 31.823 0.161 0.000 0.688 579 V HN 0.483 nan 8.190 nan 0.000 0.462 580 N N 0.067 118.837 118.700 0.118 0.000 2.309 580 N HA -0.074 4.665 4.740 -0.002 0.000 0.182 580 N C 1.577 177.059 175.510 -0.046 0.000 1.018 580 N CA 1.159 54.224 53.050 0.025 0.000 0.876 580 N CB 0.008 38.494 38.487 -0.002 0.000 0.972 580 N HN 0.537 nan 8.380 nan 0.000 0.434 581 K N -1.284 119.111 120.400 -0.007 0.000 2.469 581 K HA 0.222 4.541 4.320 -0.002 0.000 0.228 581 K C 1.737 178.317 176.600 -0.034 0.000 1.266 581 K CA 0.489 56.756 56.287 -0.034 0.000 0.775 581 K CB -0.325 32.153 32.500 -0.037 0.000 1.582 581 K HN -0.139 nan 8.250 nan 0.000 0.415 582 T N 1.464 115.994 114.554 -0.041 0.000 2.653 582 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 582 T C 1.011 175.529 174.700 -0.304 0.000 1.035 582 T CA 1.420 63.423 62.100 -0.162 0.000 1.154 582 T CB -0.238 68.534 68.868 -0.160 0.000 0.862 582 T HN 0.244 nan 8.240 nan 0.000 0.441 583 H N 0.102 119.246 119.070 0.122 0.000 2.467 583 H HA 0.354 4.909 4.556 -0.002 0.000 0.275 583 H C 1.542 176.920 175.328 0.083 0.000 1.131 583 H CA -0.313 55.806 56.048 0.120 0.000 0.989 583 H CB 0.238 30.120 29.762 0.200 0.000 1.696 583 H HN 0.321 nan 8.280 nan 0.000 0.574 584 K N 1.426 121.893 120.400 0.112 0.000 2.059 584 K HA -0.217 4.102 4.320 -0.002 0.000 0.212 584 K C 1.804 178.461 176.600 0.096 0.000 1.050 584 K CA 1.658 57.995 56.287 0.085 0.000 0.927 584 K CB 0.251 32.731 32.500 -0.033 0.000 0.714 584 K HN 0.317 nan 8.250 nan 0.000 0.447 585 E N -0.232 120.009 120.200 0.067 0.000 2.274 585 E HA -0.142 4.208 4.350 -0.002 0.000 0.194 585 E C 0.981 177.615 176.600 0.057 0.000 0.996 585 E CA 0.952 57.386 56.400 0.057 0.000 0.840 585 E CB 0.249 29.972 29.700 0.039 0.000 0.772 585 E HN 0.346 nan 8.360 nan 0.000 0.491 586 D N -0.060 120.384 120.400 0.075 0.000 2.240 586 D HA -0.004 4.635 4.640 -0.002 0.000 0.206 586 D C 1.710 177.982 176.300 -0.047 0.000 0.963 586 D CA 0.736 54.747 54.000 0.019 0.000 0.863 586 D CB 0.675 41.496 40.800 0.035 0.000 0.973 586 D HN 0.282 nan 8.370 nan 0.000 0.501 587 I N -0.896 119.664 120.570 -0.017 0.000 4.887 587 I HA 0.039 4.208 4.170 -0.002 0.000 0.349 587 I C -0.521 175.541 176.117 -0.091 0.000 1.266 587 I CA -0.315 60.929 61.300 -0.093 0.000 1.376 587 I CB 0.807 38.676 38.000 -0.218 0.000 1.556 587 I HN -0.237 nan 8.210 nan 0.000 0.530 588 Y N 4.366 124.604 120.300 -0.103 0.000 2.610 588 Y HA 0.303 4.852 4.550 -0.002 0.000 0.332 588 Y C -0.294 175.471 175.900 -0.225 0.000 1.201 588 Y CA 0.405 58.416 58.100 -0.149 0.000 1.465 588 Y CB 0.382 38.786 38.460 -0.093 0.000 1.283 588 Y HN 0.035 nan 8.280 nan 0.000 0.563 589 R N 3.393 123.149 120.500 -1.240 0.000 2.621 589 R HA 0.163 4.502 4.340 -0.002 0.000 0.284 589 R C 0.572 176.107 176.300 -1.275 0.000 0.998 589 R CA -0.020 55.406 56.100 -1.123 0.000 0.895 589 R CB 1.671 31.117 30.300 -1.424 0.000 1.195 589 R HN 0.874 nan 8.270 nan 0.000 0.450 590 S N 0.948 116.249 115.700 -0.665 0.000 2.481 590 S HA -0.134 4.335 4.470 -0.002 0.000 0.231 590 S C 1.405 175.875 174.600 -0.216 0.000 0.996 590 S CA 0.707 58.728 58.200 -0.297 0.000 0.942 590 S CB -0.375 62.829 63.200 0.007 0.000 0.768 590 S HN 0.729 nan 8.310 nan 0.000 0.520 591 Y N 1.071 121.264 120.300 -0.178 0.000 2.490 591 Y HA 0.750 5.299 4.550 -0.001 0.000 0.281 591 Y C 0.531 176.350 175.900 -0.135 0.000 1.174 591 Y CA -1.023 57.019 58.100 -0.096 0.000 1.295 591 Y CB -0.538 37.904 38.460 -0.029 0.000 1.062 591 Y HN 0.437 nan 8.280 nan 0.000 0.522 592 A N 0.675 123.224 122.820 -0.450 0.000 2.569 592 A HA 0.544 4.863 4.320 -0.002 0.000 0.290 592 A C -1.306 176.048 177.584 -0.383 0.000 1.136 592 A CA -0.921 50.903 52.037 -0.354 0.000 0.710 592 A CB 0.902 19.529 19.000 -0.621 0.000 1.303 592 A HN 0.145 nan 8.150 nan 0.000 0.413 593 N N 1.045 119.598 118.700 -0.245 0.000 3.228 593 N HA 0.336 5.075 4.740 -0.002 0.000 0.289 593 N C -0.952 174.403 175.510 -0.259 0.000 1.419 593 N CA -0.184 52.744 53.050 -0.202 0.000 1.088 593 N CB -0.571 37.864 38.487 -0.087 0.000 1.357 593 N HN 0.549 nan 8.380 nan 0.000 0.504 594 L N 2.224 123.220 121.223 -0.379 0.000 2.416 594 L HA 0.338 4.677 4.340 -0.002 0.000 0.272 594 L C 0.761 177.484 176.870 -0.246 0.000 1.161 594 L CA -0.211 54.395 54.840 -0.390 0.000 0.845 594 L CB 0.247 41.995 42.059 -0.518 0.000 1.119 594 L HN 0.343 nan 8.230 nan 0.000 0.464 595 I N -0.632 119.767 120.570 -0.285 0.000 3.074 595 I HA 1.037 5.206 4.170 -0.002 0.000 0.310 595 I C -0.242 175.805 176.117 -0.118 0.000 1.153 595 I CA -0.573 60.609 61.300 -0.197 0.000 0.993 595 I CB 2.561 40.389 38.000 -0.286 0.000 1.237 595 I HN 0.602 nan 8.210 nan 0.000 0.443 596 G N 2.021 110.793 108.800 -0.047 0.000 2.441 596 G HA2 0.461 4.420 3.960 -0.002 0.000 0.294 596 G HA3 0.461 4.420 3.960 -0.002 0.000 0.294 596 G C -2.332 172.445 174.900 -0.206 0.000 1.393 596 G CA -0.892 44.161 45.100 -0.078 0.000 0.796 596 G HN 0.785 nan 8.290 nan 0.000 0.494 597 K N 0.001 120.212 120.400 -0.315 0.000 2.323 597 K HA 0.787 5.106 4.320 -0.002 0.000 0.259 597 K C 0.119 176.396 176.600 -0.539 0.000 0.947 597 K CA -0.320 55.826 56.287 -0.236 0.000 0.819 597 K CB 1.808 34.343 32.500 0.058 0.000 1.109 597 K HN 0.651 nan 8.250 nan 0.000 0.429 598 S N 2.351 117.833 115.700 -0.363 0.000 3.012 598 S HA 0.914 5.384 4.470 -0.002 0.000 0.254 598 S C -0.501 174.158 174.600 0.098 0.000 1.030 598 S CA 0.047 58.105 58.200 -0.237 0.000 1.053 598 S CB 0.205 63.401 63.200 -0.006 0.000 1.286 598 S HN 1.224 nan 8.310 nan 0.000 0.633 599 G N 0.035 108.975 108.800 0.232 0.000 2.619 599 G HA2 0.169 4.128 3.960 -0.002 0.000 0.686 599 G HA3 0.169 4.128 3.960 -0.002 0.000 0.686 599 G C -0.385 174.633 174.900 0.197 0.000 1.256 599 G CA -0.217 45.046 45.100 0.272 0.000 0.826 599 G HN 1.423 nan 8.290 nan 0.000 0.619 600 T N -1.896 112.711 114.554 0.088 0.000 2.907 600 T HA 1.064 5.414 4.350 -0.002 0.000 0.290 600 T C 0.013 174.852 174.700 0.231 0.000 1.066 600 T CA 0.260 62.391 62.100 0.051 0.000 1.012 600 T CB 2.079 70.831 68.868 -0.193 0.000 1.184 600 T HN 2.571 nan 8.240 nan 0.000 0.522 601 A N 0.577 123.530 122.820 0.222 0.000 2.574 601 A HA 0.667 4.986 4.320 -0.002 0.000 0.297 601 A C -0.791 176.908 177.584 0.192 0.000 1.062 601 A CA -0.946 51.261 52.037 0.283 0.000 0.686 601 A CB 1.132 20.302 19.000 0.284 0.000 1.285 601 A HN 0.871 nan 8.150 nan 0.000 0.403 602 E N 0.901 121.221 120.200 0.200 0.000 2.360 602 E HA 0.204 4.553 4.350 -0.002 0.000 0.269 602 E C -0.319 176.336 176.600 0.091 0.000 1.022 602 E CA -0.201 56.279 56.400 0.132 0.000 0.887 602 E CB 1.079 30.867 29.700 0.148 0.000 0.990 602 E HN 0.575 nan 8.360 nan 0.000 0.426 603 L N 3.421 124.674 121.223 0.049 0.000 2.453 603 L HA 0.040 4.379 4.340 -0.002 0.000 0.272 603 L C 0.602 177.486 176.870 0.023 0.000 1.182 603 L CA -0.220 54.633 54.840 0.021 0.000 0.858 603 L CB 0.448 42.493 42.059 -0.024 0.000 1.120 603 L HN 0.480 nan 8.230 nan 0.000 0.474 612 R N 0.865 121.359 120.500 -0.010 0.000 2.308 612 R HA 0.532 4.871 4.340 -0.002 0.000 0.305 612 R C -0.463 175.827 176.300 -0.017 0.000 1.053 612 R CA -0.271 55.810 56.100 -0.032 0.000 0.957 612 R CB 0.980 31.248 30.300 -0.052 0.000 1.022 612 R HN 0.192 nan 8.270 nan 0.000 0.461 613 Q N 2.504 122.285 119.800 -0.033 0.000 2.377 613 Q HA 0.455 4.794 4.340 -0.002 0.000 0.271 613 Q C -0.443 175.539 176.000 -0.029 0.000 1.077 613 Q CA -0.714 55.081 55.803 -0.014 0.000 0.820 613 Q CB 2.856 31.579 28.738 -0.024 0.000 1.347 613 Q HN 0.529 nan 8.270 nan 0.000 0.444 614 I N 0.648 121.227 120.570 0.014 0.000 2.404 614 I HA 0.510 4.679 4.170 -0.002 0.000 0.293 614 I C 0.370 176.513 176.117 0.043 0.000 0.992 614 I CA -0.674 60.628 61.300 0.004 0.000 1.149 614 I CB 2.064 40.096 38.000 0.055 0.000 1.315 614 I HN 0.566 nan 8.210 nan 0.000 0.446 615 G N 4.625 113.416 108.800 -0.016 0.000 2.400 615 G HA2 0.611 4.570 3.960 -0.002 0.000 0.333 615 G HA3 0.611 4.570 3.960 -0.002 0.000 0.333 615 G C -2.055 172.862 174.900 0.027 0.000 1.143 615 G CA -0.341 44.798 45.100 0.065 0.000 0.914 615 G HN 0.567 nan 8.290 nan 0.000 0.480 616 W N 0.162 121.520 121.300 0.098 0.000 3.138 616 W HA 0.633 5.293 4.660 -0.001 0.000 0.331 616 W C -1.420 175.167 176.519 0.113 0.000 1.166 616 W CA -0.770 56.625 57.345 0.084 0.000 1.212 616 W CB 2.747 32.225 29.460 0.031 0.000 1.399 616 W HN 0.423 nan 8.180 nan 0.000 0.514 617 F N 4.761 124.882 119.950 0.285 0.000 2.653 617 F HA 0.573 5.099 4.527 -0.001 0.000 0.327 617 F C -1.044 174.840 175.800 0.140 0.000 1.195 617 F CA -0.641 57.446 58.000 0.145 0.000 0.993 617 F CB 0.779 39.803 39.000 0.041 0.000 1.259 617 F HN 0.049 nan 8.300 nan 0.000 0.478 618 I N 5.271 125.857 120.570 0.027 0.000 2.378 618 I HA 0.563 4.732 4.170 -0.002 0.000 0.291 618 I C -0.540 175.686 176.117 0.183 0.000 0.992 618 I CA -0.370 60.970 61.300 0.067 0.000 1.154 618 I CB 1.837 39.663 38.000 -0.290 0.000 1.315 618 I HN 0.626 nan 8.210 nan 0.000 0.448 619 S N 5.698 121.619 115.700 0.369 0.000 2.638 619 S HA 0.846 5.315 4.470 -0.002 0.000 0.274 619 S C -1.173 173.746 174.600 0.533 0.000 1.157 619 S CA -0.687 57.771 58.200 0.430 0.000 0.826 619 S CB 2.472 66.029 63.200 0.596 0.000 1.139 619 S HN 0.670 nan 8.310 nan 0.000 0.474 620 Y N -1.491 118.943 120.300 0.222 0.000 2.741 620 Y HA 0.694 5.243 4.550 -0.002 0.000 0.339 620 Y C -1.913 174.013 175.900 0.044 0.000 1.226 620 Y CA -1.055 57.168 58.100 0.205 0.000 1.072 620 Y CB 0.357 38.926 38.460 0.182 0.000 1.331 620 Y HN 0.637 nan 8.280 nan 0.000 0.453 621 D N 1.783 122.301 120.400 0.196 0.000 2.380 621 D HA 0.183 4.822 4.640 -0.002 0.000 0.230 621 D C 0.499 176.894 176.300 0.158 0.000 1.154 621 D CA -0.215 53.799 54.000 0.022 0.000 0.859 621 D CB 1.661 42.547 40.800 0.143 0.000 1.045 621 D HN 0.748 nan 8.370 nan 0.000 0.495 622 K N 2.495 122.877 120.400 -0.030 0.000 2.280 622 K HA -0.112 4.207 4.320 -0.002 0.000 0.202 622 K C 0.539 177.216 176.600 0.128 0.000 1.047 622 K CA 0.938 57.286 56.287 0.101 0.000 0.942 622 K CB 0.371 32.855 32.500 -0.027 0.000 0.739 622 K HN 0.321 nan 8.250 nan 0.000 0.457 623 D N -0.118 120.336 120.400 0.089 0.000 2.323 623 D HA -0.064 4.575 4.640 -0.002 0.000 0.209 623 D C 0.003 176.389 176.300 0.143 0.000 0.973 623 D CA 0.788 54.848 54.000 0.099 0.000 0.874 623 D CB 0.163 41.008 40.800 0.075 0.000 0.930 623 D HN 0.133 nan 8.370 nan 0.000 0.521 624 N N -0.218 118.601 118.700 0.199 0.000 2.700 624 N HA 0.083 4.822 4.740 -0.002 0.000 0.242 624 N C -2.711 172.971 175.510 0.286 0.000 1.541 624 N CA -1.054 52.133 53.050 0.228 0.000 0.764 624 N CB 1.027 39.681 38.487 0.277 0.000 1.319 624 N HN -0.227 nan 8.380 nan 0.000 0.518 625 P HA 0.090 nan 4.420 nan 0.000 0.249 625 P C -0.425 176.980 177.300 0.176 0.000 1.686 625 P CA 0.037 63.292 63.100 0.259 0.000 0.873 625 P CB -0.494 31.318 31.700 0.187 0.000 1.828 626 N N 0.376 119.244 118.700 0.281 0.000 2.336 626 N HA 0.038 4.777 4.740 -0.002 0.000 0.189 626 N C 0.412 176.182 175.510 0.433 0.000 1.113 626 N CA -0.054 53.214 53.050 0.363 0.000 0.858 626 N CB -0.302 38.383 38.487 0.331 0.000 0.970 626 N HN 0.283 nan 8.380 nan 0.000 0.471 627 M N -1.284 118.533 119.600 0.360 0.000 2.265 627 M HA 0.420 4.899 4.480 -0.002 0.000 0.262 627 M C -1.926 174.537 176.300 0.270 0.000 1.026 627 M CA -0.483 55.003 55.300 0.310 0.000 0.987 627 M CB 2.042 34.853 32.600 0.353 0.000 1.937 627 M HN -0.115 nan 8.290 nan 0.000 0.481 628 M N 5.088 124.787 119.600 0.164 0.000 2.180 628 M HA 0.638 5.117 4.480 -0.002 0.000 0.350 628 M C -1.428 174.959 176.300 0.145 0.000 1.125 628 M CA -0.489 54.916 55.300 0.174 0.000 1.031 628 M CB 1.686 34.307 32.600 0.035 0.000 1.623 628 M HN 1.006 nan 8.290 nan 0.000 0.451 629 M N 4.106 123.816 119.600 0.183 0.000 2.465 629 M HA 0.750 5.229 4.480 -0.002 0.000 0.316 629 M C -1.712 174.672 176.300 0.140 0.000 1.121 629 M CA -0.429 54.936 55.300 0.109 0.000 0.934 629 M CB 1.888 34.507 32.600 0.031 0.000 1.692 629 M HN 0.720 nan 8.290 nan 0.000 0.444 630 A N 5.972 128.865 122.820 0.122 0.000 2.311 630 A HA 0.702 5.021 4.320 -0.002 0.000 0.306 630 A C -1.284 176.417 177.584 0.195 0.000 1.189 630 A CA -0.705 51.455 52.037 0.205 0.000 0.791 630 A CB 0.690 19.831 19.000 0.236 0.000 1.172 630 A HN 0.723 nan 8.150 nan 0.000 0.481 631 I N 2.791 123.481 120.570 0.201 0.000 2.362 631 I HA 0.353 4.522 4.170 -0.002 0.000 0.289 631 I C -0.084 175.981 176.117 -0.087 0.000 0.994 631 I CA -0.289 61.040 61.300 0.049 0.000 1.158 631 I CB 1.260 39.281 38.000 0.035 0.000 1.315 631 I HN 0.806 nan 8.210 nan 0.000 0.451 632 N N 5.681 124.155 118.700 -0.376 0.000 2.346 632 N HA 0.630 5.369 4.740 -0.002 0.000 0.289 632 N C -1.800 173.467 175.510 -0.405 0.000 1.027 632 N CA -0.279 52.258 53.050 -0.855 0.000 0.864 632 N CB 2.386 39.890 38.487 -1.639 0.000 1.370 632 N HN 0.279 nan 8.380 nan 0.000 0.481 633 V N 2.756 122.499 119.914 -0.285 0.000 2.709 633 V HA 0.366 4.485 4.120 -0.002 0.000 0.308 633 V C -0.294 175.748 176.094 -0.088 0.000 1.062 633 V CA -0.883 61.370 62.300 -0.079 0.000 0.901 633 V CB 1.997 33.866 31.823 0.077 0.000 1.003 633 V HN 0.615 nan 8.190 nan 0.000 0.425 634 K N 2.602 122.986 120.400 -0.026 0.000 2.130 634 K HA 0.365 4.684 4.320 -0.002 0.000 0.268 634 K C -0.616 175.902 176.600 -0.137 0.000 0.983 634 K CA -0.202 56.014 56.287 -0.117 0.000 0.893 634 K CB 0.695 33.026 32.500 -0.281 0.000 1.066 634 K HN 0.820 nan 8.250 nan 0.000 0.450 635 D N 2.585 122.897 120.400 -0.147 0.000 2.800 635 D HA -0.106 4.533 4.640 -0.002 0.000 0.248 635 D C 0.575 176.766 176.300 -0.182 0.000 1.091 635 D CA 0.894 54.806 54.000 -0.146 0.000 0.746 635 D CB -1.185 39.527 40.800 -0.147 0.000 1.062 635 D HN 0.429 nan 8.370 nan 0.000 0.431 636 V N -1.307 118.508 119.914 -0.165 0.000 3.647 636 V HA -0.107 4.012 4.120 -0.002 0.000 0.279 636 V C 2.430 178.432 176.094 -0.153 0.000 1.314 636 V CA 0.669 62.838 62.300 -0.218 0.000 1.125 636 V CB 0.474 32.219 31.823 -0.131 0.000 0.907 636 V HN 0.293 nan 8.190 nan 0.000 0.434 637 Q N 1.312 121.047 119.800 -0.109 0.000 2.173 637 Q HA -0.260 4.079 4.340 -0.002 0.000 0.208 637 Q C 0.751 176.710 176.000 -0.068 0.000 0.989 637 Q CA 2.365 58.125 55.803 -0.072 0.000 0.872 637 Q CB -0.669 28.038 28.738 -0.051 0.000 0.909 637 Q HN 0.677 nan 8.270 nan 0.000 0.420 638 D N 0.133 120.478 120.400 -0.091 0.000 2.462 638 D HA 0.177 4.816 4.640 -0.002 0.000 0.221 638 D C 0.289 176.535 176.300 -0.090 0.000 1.173 638 D CA -0.025 53.933 54.000 -0.071 0.000 0.831 638 D CB 0.502 41.266 40.800 -0.059 0.000 1.001 638 D HN 0.336 nan 8.370 nan 0.000 0.499 639 K N -0.331 119.983 120.400 -0.143 0.000 2.387 639 K HA 0.287 4.606 4.320 -0.002 0.000 0.203 639 K C 0.950 177.543 176.600 -0.011 0.000 1.030 639 K CA 0.011 56.191 56.287 -0.179 0.000 1.099 639 K CB 1.614 33.739 32.500 -0.624 0.000 0.863 639 K HN 0.065 nan 8.250 nan 0.000 0.529 640 G N 1.025 109.829 108.800 0.007 0.000 2.168 640 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.197 640 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.197 640 G C 0.478 175.422 174.900 0.072 0.000 0.997 640 G CA -0.053 45.088 45.100 0.068 0.000 0.658 640 G HN 0.040 nan 8.290 nan 0.000 0.513 641 M N -0.829 118.783 119.600 0.020 0.000 7.319 641 M HA -0.355 4.124 4.480 -0.002 0.000 0.313 641 M C 2.358 178.702 176.300 0.072 0.000 0.480 641 M CA 2.725 58.027 55.300 0.003 0.000 1.311 641 M CB -2.157 30.418 32.600 -0.041 0.000 0.421 641 M HN 1.380 nan 8.290 nan 0.000 0.747 642 A N -0.314 122.553 122.820 0.079 0.000 2.024 642 A HA -0.052 4.267 4.320 -0.002 0.000 0.220 642 A C 2.082 179.760 177.584 0.158 0.000 1.164 642 A CA 2.716 54.853 52.037 0.166 0.000 0.643 642 A CB -0.662 18.499 19.000 0.269 0.000 0.806 642 A HN 0.725 nan 8.150 nan 0.000 0.451 643 S N -1.826 114.007 115.700 0.222 0.000 2.428 643 S HA -0.099 4.370 4.470 -0.002 0.000 0.230 643 S C 1.666 176.304 174.600 0.064 0.000 1.014 643 S CA 0.982 59.276 58.200 0.156 0.000 0.957 643 S CB -0.492 62.839 63.200 0.219 0.000 0.784 643 S HN 0.692 nan 8.310 nan 0.000 0.499 644 Y N 3.020 123.309 120.300 -0.018 0.000 2.097 644 Y HA -0.187 4.362 4.550 -0.002 0.000 0.282 644 Y C 1.886 177.738 175.900 -0.080 0.000 1.152 644 Y CA 1.658 59.733 58.100 -0.042 0.000 1.136 644 Y CB -0.650 37.791 38.460 -0.031 0.000 0.975 644 Y HN 0.320 nan 8.280 nan 0.000 0.498 645 N N -0.631 118.067 118.700 -0.004 0.000 2.409 645 N HA -0.062 4.677 4.740 -0.002 0.000 0.179 645 N C 1.837 177.160 175.510 -0.313 0.000 1.032 645 N CA 0.458 53.446 53.050 -0.103 0.000 0.898 645 N CB -0.162 38.381 38.487 0.094 0.000 0.971 645 N HN 0.404 nan 8.380 nan 0.000 0.441 646 A N 1.794 124.354 122.820 -0.433 0.000 1.930 646 A HA -0.112 4.208 4.320 -0.002 0.000 0.217 646 A C 2.037 179.298 177.584 -0.538 0.000 1.175 646 A CA 1.178 52.662 52.037 -0.921 0.000 0.627 646 A CB -0.133 18.394 19.000 -0.788 0.000 0.815 646 A HN 0.155 nan 8.150 nan 0.000 0.443 647 K N -0.435 119.763 120.400 -0.338 0.000 2.103 647 K HA 0.052 4.371 4.320 -0.002 0.000 0.204 647 K C 1.754 178.189 176.600 -0.274 0.000 1.052 647 K CA 1.231 57.366 56.287 -0.254 0.000 0.945 647 K CB -0.305 32.071 32.500 -0.206 0.000 0.722 647 K HN 0.492 nan 8.250 nan 0.000 0.443 648 I N 1.040 121.403 120.570 -0.347 0.000 2.163 648 I HA -0.321 3.849 4.170 -0.002 0.000 0.243 648 I C 2.211 178.185 176.117 -0.237 0.000 1.085 648 I CA 1.183 62.302 61.300 -0.302 0.000 1.347 648 I CB -0.253 37.554 38.000 -0.323 0.000 1.044 648 I HN 0.076 nan 8.210 nan 0.000 0.408 649 S N 0.719 116.259 115.700 -0.265 0.000 2.359 649 S HA -0.163 4.307 4.470 -0.002 0.000 0.224 649 S C 2.145 176.696 174.600 -0.082 0.000 1.035 649 S CA 1.482 59.558 58.200 -0.206 0.000 1.018 649 S CB -0.886 62.161 63.200 -0.256 0.000 0.876 649 S HN 0.658 nan 8.310 nan 0.000 0.448 650 G N 1.821 110.565 108.800 -0.093 0.000 2.446 650 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 650 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 650 G C 1.387 176.301 174.900 0.023 0.000 1.168 650 G CA 0.916 46.019 45.100 0.006 0.000 0.771 650 G HN 0.452 nan 8.290 nan 0.000 0.551 651 K N -0.115 120.251 120.400 -0.056 0.000 2.063 651 K HA -0.028 4.291 4.320 -0.002 0.000 0.208 651 K C 2.577 179.144 176.600 -0.056 0.000 1.048 651 K CA 1.101 57.358 56.287 -0.050 0.000 0.928 651 K CB -0.347 32.099 32.500 -0.090 0.000 0.713 651 K HN 0.220 nan 8.250 nan 0.000 0.442 652 V N 0.668 120.504 119.914 -0.129 0.000 2.343 652 V HA -0.266 3.854 4.120 -0.002 0.000 0.247 652 V C 1.909 177.898 176.094 -0.174 0.000 1.051 652 V CA 1.710 63.892 62.300 -0.197 0.000 1.036 652 V CB -0.592 31.035 31.823 -0.327 0.000 0.654 652 V HN 0.259 nan 8.190 nan 0.000 0.451 653 Y N 0.389 120.684 120.300 -0.008 0.000 2.181 653 Y HA -0.228 4.321 4.550 -0.002 0.000 0.288 653 Y C 2.561 178.550 175.900 0.150 0.000 1.146 653 Y CA 1.629 59.769 58.100 0.068 0.000 1.164 653 Y CB -0.348 38.095 38.460 -0.028 0.000 0.982 653 Y HN 0.297 nan 8.280 nan 0.000 0.515 654 D N 0.124 120.673 120.400 0.248 0.000 2.149 654 D HA -0.167 4.472 4.640 -0.002 0.000 0.198 654 D C 1.790 178.128 176.300 0.064 0.000 0.990 654 D CA 1.451 55.541 54.000 0.150 0.000 0.839 654 D CB -0.226 40.640 40.800 0.110 0.000 0.948 654 D HN 0.532 nan 8.370 nan 0.000 0.460 655 E N 0.091 120.319 120.200 0.046 0.000 2.072 655 E HA -0.036 4.313 4.350 -0.002 0.000 0.190 655 E C 2.350 178.972 176.600 0.037 0.000 0.982 655 E CA 0.332 56.742 56.400 0.018 0.000 0.803 655 E CB 0.003 29.695 29.700 -0.013 0.000 0.755 655 E HN 0.282 nan 8.360 nan 0.000 0.453 656 L N -0.286 120.975 121.223 0.062 0.000 2.217 656 L HA -0.109 4.230 4.340 -0.002 0.000 0.211 656 L C 1.461 178.421 176.870 0.149 0.000 1.107 656 L CA 0.832 55.717 54.840 0.074 0.000 0.783 656 L CB -0.066 41.925 42.059 -0.113 0.000 0.919 656 L HN 0.150 nan 8.230 nan 0.000 0.442 657 Y N -0.431 119.866 120.300 -0.006 0.000 2.485 657 Y HA 0.114 4.664 4.550 -0.002 0.000 0.260 657 Y C 0.535 176.305 175.900 -0.216 0.000 1.173 657 Y CA -0.954 57.083 58.100 -0.106 0.000 1.252 657 Y CB -0.109 38.175 38.460 -0.293 0.000 1.123 657 Y HN 0.137 nan 8.280 nan 0.000 0.524 658 E N 0.471 120.660 120.200 -0.018 0.000 2.297 658 E HA -0.351 3.998 4.350 -0.002 0.000 0.228 658 E C -0.385 176.143 176.600 -0.119 0.000 1.213 658 E CA 0.633 57.002 56.400 -0.052 0.000 0.712 658 E CB -1.832 27.844 29.700 -0.040 0.000 1.202 658 E HN 0.607 nan 8.360 nan 0.000 0.376 659 N N -1.573 117.012 118.700 -0.191 0.000 2.714 659 N HA -0.283 4.456 4.740 -0.002 0.000 0.250 659 N C 0.692 175.958 175.510 -0.407 0.000 1.117 659 N CA 1.948 54.852 53.050 -0.243 0.000 0.719 659 N CB -1.066 37.388 38.487 -0.055 0.000 1.081 659 N HN 0.813 nan 8.380 nan 0.000 0.557 660 G N -1.924 106.447 108.800 -0.714 0.000 2.179 660 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.220 660 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.220 660 G C 0.815 175.651 174.900 -0.107 0.000 0.990 660 G CA 0.246 45.086 45.100 -0.433 0.000 0.646 660 G HN 0.394 nan 8.290 nan 0.000 0.517 661 N N 0.661 119.301 118.700 -0.100 0.000 2.409 661 N HA 0.079 4.818 4.740 -0.002 0.000 0.179 661 N C 0.930 176.423 175.510 -0.029 0.000 1.032 661 N CA 1.716 54.742 53.050 -0.039 0.000 0.898 661 N CB 0.098 38.564 38.487 -0.035 0.000 0.971 661 N HN 0.883 nan 8.380 nan 0.000 0.441 662 K N -0.693 119.681 120.400 -0.044 0.000 2.536 662 K HA 0.360 4.679 4.320 -0.002 0.000 0.269 662 K C -0.986 175.544 176.600 -0.118 0.000 0.965 662 K CA -0.939 55.313 56.287 -0.058 0.000 0.860 662 K CB 1.912 34.371 32.500 -0.069 0.000 1.423 662 K HN -0.300 nan 8.250 nan 0.000 0.438 663 K N 2.432 122.746 120.400 -0.144 0.000 2.267 663 K HA 0.131 4.450 4.320 -0.002 0.000 0.282 663 K C -1.028 175.333 176.600 -0.398 0.000 1.078 663 K CA -0.719 55.409 56.287 -0.266 0.000 0.903 663 K CB 0.290 32.749 32.500 -0.068 0.000 1.111 663 K HN 0.728 nan 8.250 nan 0.000 0.475 664 Y N 3.740 123.493 120.300 -0.913 0.000 2.881 664 Y HA -0.136 4.413 4.550 -0.002 0.000 0.335 664 Y C -0.371 175.393 175.900 -0.227 0.000 1.263 664 Y CA 0.640 58.431 58.100 -0.516 0.000 1.572 664 Y CB 0.451 38.614 38.460 -0.496 0.000 1.237 664 Y HN 0.605 nan 8.280 nan 0.000 0.568 665 D N 6.833 126.687 120.400 -0.909 0.000 2.593 665 D HA 0.097 4.736 4.640 -0.002 0.000 0.251 665 D C 0.715 176.486 176.300 -0.882 0.000 1.140 665 D CA -0.520 53.054 54.000 -0.711 0.000 0.855 665 D CB 0.887 41.478 40.800 -0.348 0.000 1.267 665 D HN 0.695 nan 8.370 nan 0.000 0.532 666 I N 0.124 120.250 120.570 -0.741 0.000 2.614 666 I HA -0.018 4.151 4.170 -0.002 0.000 0.258 666 I C 0.178 176.139 176.117 -0.260 0.000 1.189 666 I CA 0.993 62.034 61.300 -0.432 0.000 1.462 666 I CB 0.202 38.042 38.000 -0.267 0.000 1.092 666 I HN 0.044 nan 8.210 nan 0.000 0.442 667 D N 1.601 121.850 120.400 -0.251 0.000 2.388 667 D HA 0.116 4.755 4.640 -0.002 0.000 0.221 667 D C 0.624 176.842 176.300 -0.137 0.000 1.133 667 D CA 0.119 54.021 54.000 -0.164 0.000 0.831 667 D CB 0.184 40.899 40.800 -0.141 0.000 0.962 667 D HN 0.598 nan 8.370 nan 0.000 0.502 668 E N 0.000 120.101 120.200 -0.165 0.000 2.725 668 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 668 E CA 0.000 56.327 56.400 -0.121 0.000 0.976 668 E CB 0.000 29.616 29.700 -0.139 0.000 0.812 668 E HN 0.000 nan 8.360 nan 0.000 0.440