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 1mws_1_A DATA FIRST_RESID 27 DATA SEQUENCE DKEINNTIDA IEDKNFKQVY KDSSYISKSD NGEVEMTERP IKIYNSLGVK DATA SEQUENCE DINIQDRKIK KVSKNKKRVD AQYKIKTNYG NIDRNVQFNF VKEDGMWKLD DATA SEQUENCE WDHSVIIPGM QKDQSIHIEN LKSERGKILD RNNVELANTG TAYEIGIVPK DATA SEQUENCE NVSKKDYKAI AKELSISEDY IKQQMDQNWV QDDTFVPLKT VKKMDEYLSD DATA SEQUENCE FAKKFHLTTN ETESRNYPLE KATSHLLGYV GPINSEELKQ KEYKGYKDDA DATA SEQUENCE VIGKKGLEKL YDKKLQHEDG YRVTIVDDNS NTIAHTLIEK KKKDGKDIQL DATA SEQUENCE TIDAKVQKSI YNNMKNDYGS GTAIHPQTGE LLALVSTPSY DVYPFMYGMS DATA SEQUENCE NEEYNKLTED KKEPLLNKFQ ITTSPGXTQK ILTAMIGLNN KTLDDKTSYK DATA SEQUENCE IDGKGWQKDK SWGGYNVTRY EVVNGNIDLK QAIESSDNIF FARVALELGS DATA SEQUENCE KKFEKGMKKL GVGEDIPSDY PFYNAQISNK NLDNEILLAD SGYGQGEILI DATA SEQUENCE NPVQILSIYS ALENNGNINA PHLLKDTKNK VWKKNIISKE NINLLTDGMQ DATA SEQUENCE QVVNKTHKED IYRSYANLIG KSGTAELKXX XXXXXXQIGW 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 0.000 176.191 176.300 -0.182 0.000 2.045 27 D CA 0.000 53.865 54.000 -0.225 0.000 0.868 27 D CB 0.000 40.665 40.800 -0.225 0.000 0.688 28 K N 1.032 121.364 120.400 -0.114 0.000 2.062 28 K HA 0.037 4.353 4.320 -0.006 0.000 0.205 28 K C 1.832 178.377 176.600 -0.092 0.000 1.051 28 K CA 0.987 57.222 56.287 -0.086 0.000 0.941 28 K CB 0.163 32.635 32.500 -0.047 0.000 0.719 28 K HN 0.173 nan 8.250 nan 0.000 0.440 29 E N 0.362 120.516 120.200 -0.076 0.000 2.049 29 E HA -0.227 4.119 4.350 -0.006 0.000 0.198 29 E C 1.966 178.490 176.600 -0.126 0.000 1.007 29 E CA 1.532 57.904 56.400 -0.046 0.000 0.809 29 E CB -0.260 29.460 29.700 0.035 0.000 0.749 29 E HN 0.226 nan 8.360 nan 0.000 0.450 30 I N 1.530 121.910 120.570 -0.317 0.000 2.151 30 I HA -0.313 3.854 4.170 -0.006 0.000 0.243 30 I C 2.134 178.060 176.117 -0.319 0.000 1.080 30 I CA 0.957 61.879 61.300 -0.629 0.000 1.339 30 I CB -0.388 37.032 38.000 -0.966 0.000 1.039 30 I HN 0.142 nan 8.210 nan 0.000 0.409 31 N N 0.931 119.502 118.700 -0.215 0.000 2.289 31 N HA -0.141 4.595 4.740 -0.006 0.000 0.184 31 N C 1.414 176.879 175.510 -0.074 0.000 1.016 31 N CA 1.237 54.215 53.050 -0.121 0.000 0.872 31 N CB -0.451 37.977 38.487 -0.099 0.000 0.973 31 N HN 0.554 nan 8.380 nan 0.000 0.433 32 N N -0.364 118.300 118.700 -0.061 0.000 2.250 32 N HA -0.034 4.702 4.740 -0.006 0.000 0.181 32 N C 1.371 176.874 175.510 -0.012 0.000 1.017 32 N CA 0.867 53.898 53.050 -0.030 0.000 0.866 32 N CB 0.058 38.535 38.487 -0.017 0.000 0.985 32 N HN 0.089 nan 8.380 nan 0.000 0.429 33 T N 1.573 116.135 114.554 0.013 0.000 2.746 33 T HA -0.017 4.329 4.350 -0.006 0.000 0.267 33 T C 1.960 176.660 174.700 -0.000 0.000 1.039 33 T CA 0.749 62.887 62.100 0.064 0.000 1.142 33 T CB -0.115 68.883 68.868 0.218 0.000 0.866 33 T HN 0.167 nan 8.240 nan 0.000 0.444 34 I N 1.182 121.727 120.570 -0.041 0.000 2.286 34 I HA -0.163 4.004 4.170 -0.006 0.000 0.248 34 I C 2.205 178.260 176.117 -0.105 0.000 1.115 34 I CA 1.094 62.305 61.300 -0.149 0.000 1.392 34 I CB -0.349 37.575 38.000 -0.126 0.000 1.065 34 I HN 0.156 nan 8.210 nan 0.000 0.418 35 D N 1.199 121.561 120.400 -0.063 0.000 2.144 35 D HA -0.125 4.511 4.640 -0.006 0.000 0.200 35 D C 2.282 178.551 176.300 -0.051 0.000 0.978 35 D CA 1.455 55.424 54.000 -0.051 0.000 0.833 35 D CB -0.129 40.648 40.800 -0.039 0.000 0.961 35 D HN 0.324 nan 8.370 nan 0.000 0.470 36 A N 0.751 123.546 122.820 -0.042 0.000 1.978 36 A HA -0.154 4.162 4.320 -0.006 0.000 0.220 36 A C 2.341 179.892 177.584 -0.055 0.000 1.170 36 A CA 0.870 52.880 52.037 -0.043 0.000 0.636 36 A CB -0.640 18.352 19.000 -0.013 0.000 0.810 36 A HN 0.210 nan 8.150 nan 0.000 0.448 37 I N -0.678 119.868 120.570 -0.040 0.000 2.202 37 I HA -0.241 3.926 4.170 -0.006 0.000 0.242 37 I C 2.467 178.593 176.117 0.015 0.000 1.091 37 I CA 1.534 62.841 61.300 0.011 0.000 1.368 37 I CB -0.566 37.405 38.000 -0.048 0.000 1.058 37 I HN 0.401 nan 8.210 nan 0.000 0.410 38 E N 0.872 121.046 120.200 -0.043 0.000 2.097 38 E HA -0.255 4.091 4.350 -0.006 0.000 0.196 38 E C 1.382 177.968 176.600 -0.023 0.000 1.000 38 E CA 1.452 57.834 56.400 -0.029 0.000 0.804 38 E CB -0.137 29.536 29.700 -0.045 0.000 0.740 38 E HN 0.461 nan 8.360 nan 0.000 0.454 39 D N 0.087 120.453 120.400 -0.056 0.000 2.371 39 D HA -0.038 4.599 4.640 -0.006 0.000 0.221 39 D C 0.035 176.237 176.300 -0.164 0.000 0.986 39 D CA 0.449 54.399 54.000 -0.083 0.000 0.899 39 D CB 0.074 40.825 40.800 -0.081 0.000 0.902 39 D HN 0.089 nan 8.370 nan 0.000 0.530 40 K N -0.247 120.004 120.400 -0.248 0.000 3.129 40 K HA -0.226 4.090 4.320 -0.006 0.000 0.273 40 K C -0.074 175.886 176.600 -1.067 0.000 1.123 40 K CA 0.308 56.160 56.287 -0.725 0.000 0.800 40 K CB -1.946 30.387 32.500 -0.278 0.000 1.238 40 K HN 0.039 nan 8.250 nan 0.000 0.492 41 N N 0.866 119.214 118.700 -0.587 0.000 3.322 41 N HA 0.205 4.941 4.740 -0.006 0.000 0.290 41 N C 0.536 175.907 175.510 -0.232 0.000 1.297 41 N CA -0.521 52.329 53.050 -0.332 0.000 1.167 41 N CB -0.214 38.186 38.487 -0.145 0.000 1.434 41 N HN 0.161 nan 8.380 nan 0.000 0.526 42 F N 0.462 120.458 119.950 0.077 0.000 2.120 42 F HA -0.192 4.334 4.527 -0.002 0.000 0.300 42 F C 2.174 178.009 175.800 0.058 0.000 1.095 42 F CA 0.754 58.795 58.000 0.068 0.000 1.249 42 F CB -0.040 38.977 39.000 0.029 0.000 0.995 42 F HN 0.247 nan 8.300 nan 0.000 0.480 43 K N 0.286 120.800 120.400 0.189 0.000 2.063 43 K HA -0.232 4.084 4.320 -0.006 0.000 0.208 43 K C 2.083 178.776 176.600 0.155 0.000 1.048 43 K CA 1.301 57.673 56.287 0.142 0.000 0.928 43 K CB -0.374 32.177 32.500 0.086 0.000 0.713 43 K HN 0.113 nan 8.250 nan 0.000 0.442 44 Q N -0.037 119.824 119.800 0.100 0.000 2.046 44 Q HA -0.049 4.287 4.340 -0.006 0.000 0.200 44 Q C 1.852 177.913 176.000 0.101 0.000 0.975 44 Q CA 1.475 57.326 55.803 0.080 0.000 0.836 44 Q CB -0.268 28.493 28.738 0.040 0.000 0.896 44 Q HN 0.106 nan 8.270 nan 0.000 0.428 45 V N 0.464 120.454 119.914 0.126 0.000 2.324 45 V HA -0.290 3.826 4.120 -0.006 0.000 0.250 45 V C 2.012 178.189 176.094 0.138 0.000 1.060 45 V CA 2.168 64.561 62.300 0.155 0.000 1.042 45 V CB -0.794 31.174 31.823 0.242 0.000 0.650 45 V HN 0.481 nan 8.190 nan 0.000 0.450 46 Y N 1.132 121.434 120.300 0.004 0.000 2.145 46 Y HA -0.209 4.337 4.550 -0.007 0.000 0.286 46 Y C 2.502 178.379 175.900 -0.038 0.000 1.145 46 Y CA 1.817 59.870 58.100 -0.079 0.000 1.148 46 Y CB -0.258 38.144 38.460 -0.098 0.000 0.981 46 Y HN 0.165 nan 8.280 nan 0.000 0.507 47 K N -0.392 120.011 120.400 0.005 0.000 2.147 47 K HA -0.158 4.158 4.320 -0.006 0.000 0.205 47 K C 1.054 177.609 176.600 -0.075 0.000 1.049 47 K CA 1.465 57.712 56.287 -0.067 0.000 0.936 47 K CB -0.138 32.385 32.500 0.037 0.000 0.722 47 K HN 0.324 nan 8.250 nan 0.000 0.446 48 D N 0.421 120.812 120.400 -0.014 0.000 2.340 48 D HA 0.038 4.674 4.640 -0.006 0.000 0.220 48 D C 0.010 176.328 176.300 0.030 0.000 1.039 48 D CA 0.386 54.408 54.000 0.037 0.000 0.866 48 D CB 0.322 41.181 40.800 0.099 0.000 0.913 48 D HN -0.065 nan 8.370 nan 0.000 0.523 49 S N -0.024 115.636 115.700 -0.067 0.000 2.646 49 S HA 0.300 4.766 4.470 -0.006 0.000 0.276 49 S C 0.413 174.981 174.600 -0.054 0.000 1.222 49 S CA -0.804 57.366 58.200 -0.049 0.000 1.014 49 S CB 1.481 64.633 63.200 -0.080 0.000 0.991 49 S HN 0.249 nan 8.310 nan 0.000 0.533 50 S N 1.598 117.305 115.700 0.010 0.000 2.566 50 S HA -0.002 4.464 4.470 -0.006 0.000 0.280 50 S C 0.889 175.507 174.600 0.029 0.000 1.343 50 S CA -0.244 57.984 58.200 0.046 0.000 1.036 50 S CB -0.140 63.106 63.200 0.077 0.000 0.866 50 S HN 0.757 nan 8.310 nan 0.000 0.526 51 Y N 2.725 122.996 120.300 -0.048 0.000 2.114 51 Y HA -0.200 4.346 4.550 -0.007 0.000 0.282 51 Y C 1.918 177.799 175.900 -0.032 0.000 1.165 51 Y CA 2.172 60.240 58.100 -0.053 0.000 1.148 51 Y CB -0.377 38.061 38.460 -0.037 0.000 0.972 51 Y HN 0.702 nan 8.280 nan 0.000 0.504 52 I N 0.088 120.720 120.570 0.103 0.000 2.406 52 I HA -0.213 3.953 4.170 -0.006 0.000 0.249 52 I C 2.709 178.813 176.117 -0.022 0.000 1.122 52 I CA 1.621 62.929 61.300 0.014 0.000 1.431 52 I CB -0.728 37.355 38.000 0.139 0.000 1.087 52 I HN 0.451 nan 8.210 nan 0.000 0.424 53 S N 0.243 115.959 115.700 0.028 0.000 2.356 53 S HA -0.244 4.223 4.470 -0.006 0.000 0.223 53 S C 2.066 176.659 174.600 -0.013 0.000 1.032 53 S CA 1.159 59.406 58.200 0.078 0.000 1.005 53 S CB -0.678 62.621 63.200 0.165 0.000 0.867 53 S HN 0.419 nan 8.310 nan 0.000 0.449 54 K N 0.991 121.319 120.400 -0.120 0.000 2.057 54 K HA -0.033 4.283 4.320 -0.006 0.000 0.207 54 K C 2.632 179.150 176.600 -0.137 0.000 1.049 54 K CA 1.306 57.487 56.287 -0.177 0.000 0.931 54 K CB -0.446 31.832 32.500 -0.370 0.000 0.714 54 K HN 0.448 nan 8.250 nan 0.000 0.440 55 S N 1.291 116.855 115.700 -0.226 0.000 2.355 55 S HA -0.162 4.304 4.470 -0.006 0.000 0.222 55 S C 1.494 176.038 174.600 -0.094 0.000 1.031 55 S CA 1.548 59.618 58.200 -0.217 0.000 0.993 55 S CB -0.219 62.765 63.200 -0.360 0.000 0.859 55 S HN 0.178 nan 8.310 nan 0.000 0.453 56 D N 1.175 121.547 120.400 -0.047 0.000 2.178 56 D HA -0.010 4.627 4.640 -0.006 0.000 0.201 56 D C 1.781 178.100 176.300 0.030 0.000 0.980 56 D CA 0.895 54.903 54.000 0.013 0.000 0.842 56 D CB -0.285 40.552 40.800 0.061 0.000 0.948 56 D HN 0.473 nan 8.370 nan 0.000 0.472 57 N N -0.469 118.235 118.700 0.007 0.000 2.482 57 N HA 0.137 4.873 4.740 -0.006 0.000 0.179 57 N C 0.963 176.420 175.510 -0.088 0.000 1.039 57 N CA 0.924 53.964 53.050 -0.017 0.000 0.884 57 N CB 1.207 39.648 38.487 -0.078 0.000 1.113 57 N HN 0.156 nan 8.380 nan 0.000 0.440 58 G N 1.680 110.426 108.800 -0.090 0.000 2.722 58 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.686 58 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.686 58 G C 0.288 175.061 174.900 -0.212 0.000 1.282 58 G CA -0.073 44.969 45.100 -0.097 0.000 0.817 58 G HN 0.219 nan 8.290 nan 0.000 0.605 59 E N -0.168 119.825 120.200 -0.344 0.000 2.110 59 E HA -0.109 4.238 4.350 -0.006 0.000 0.193 59 E C 2.668 178.968 176.600 -0.501 0.000 0.988 59 E CA 1.695 57.620 56.400 -0.792 0.000 0.804 59 E CB -0.055 29.041 29.700 -1.008 0.000 0.745 59 E HN 0.493 nan 8.360 nan 0.000 0.458 60 V N 0.971 120.694 119.914 -0.319 0.000 2.261 60 V HA -0.264 3.853 4.120 -0.006 0.000 0.246 60 V C 2.386 178.343 176.094 -0.228 0.000 1.047 60 V CA 2.243 64.403 62.300 -0.233 0.000 1.015 60 V CB -0.559 31.171 31.823 -0.154 0.000 0.642 60 V HN 0.300 nan 8.190 nan 0.000 0.446 61 E N 0.122 120.198 120.200 -0.207 0.000 2.077 61 E HA -0.226 4.120 4.350 -0.006 0.000 0.193 61 E C 2.049 178.477 176.600 -0.287 0.000 0.989 61 E CA 1.822 58.121 56.400 -0.167 0.000 0.800 61 E CB -0.307 29.339 29.700 -0.090 0.000 0.746 61 E HN 0.583 nan 8.360 nan 0.000 0.452 62 M N -0.724 118.581 119.600 -0.492 0.000 2.419 62 M HA 0.002 4.478 4.480 -0.006 0.000 0.264 62 M C 1.691 177.764 176.300 -0.377 0.000 1.082 62 M CA 1.681 56.562 55.300 -0.699 0.000 1.119 62 M CB 0.274 32.302 32.600 -0.953 0.000 1.398 62 M HN 0.278 nan 8.290 nan 0.000 0.453 63 T N -4.279 110.064 114.554 -0.352 0.000 2.969 63 T HA 0.224 4.571 4.350 -0.006 0.000 0.258 63 T C 1.320 175.824 174.700 -0.327 0.000 0.962 63 T CA -0.169 61.768 62.100 -0.272 0.000 0.903 63 T CB 0.281 69.051 68.868 -0.164 0.000 1.177 63 T HN 0.248 nan 8.240 nan 0.000 0.511 64 E N 0.773 120.800 120.200 -0.288 0.000 2.244 64 E HA 0.279 4.625 4.350 -0.006 0.000 0.196 64 E C 2.258 178.707 176.600 -0.251 0.000 0.939 64 E CA -0.202 56.062 56.400 -0.226 0.000 0.884 64 E CB 0.191 29.800 29.700 -0.152 0.000 0.850 64 E HN 0.249 nan 8.360 nan 0.000 0.481 65 R N 1.056 121.414 120.500 -0.237 0.000 2.105 65 R HA -0.094 4.242 4.340 -0.006 0.000 0.239 65 R C -0.815 175.305 176.300 -0.299 0.000 1.135 65 R CA 1.426 57.411 56.100 -0.191 0.000 0.967 65 R CB -0.636 29.602 30.300 -0.103 0.000 0.861 65 R HN 0.063 nan 8.270 nan 0.000 0.442 66 P HA -0.109 nan 4.420 nan 0.000 0.218 66 P C 0.957 177.803 177.300 -0.755 0.000 1.149 66 P CA 1.203 63.807 63.100 -0.826 0.000 0.817 66 P CB 0.018 30.972 31.700 -1.243 0.000 0.785 67 I N -0.557 119.683 120.570 -0.550 0.000 2.286 67 I HA -0.263 3.903 4.170 -0.006 0.000 0.248 67 I C 2.134 178.229 176.117 -0.035 0.000 1.115 67 I CA 1.611 62.833 61.300 -0.130 0.000 1.392 67 I CB -0.491 37.492 38.000 -0.029 0.000 1.065 67 I HN -0.042 nan 8.210 nan 0.000 0.418 68 K N 0.845 121.190 120.400 -0.091 0.000 2.025 68 K HA -0.098 4.218 4.320 -0.006 0.000 0.207 68 K C 2.116 178.723 176.600 0.012 0.000 1.049 68 K CA 1.368 57.640 56.287 -0.025 0.000 0.933 68 K CB -0.191 32.285 32.500 -0.040 0.000 0.714 68 K HN 0.244 nan 8.250 nan 0.000 0.438 69 I N 0.370 120.920 120.570 -0.034 0.000 2.127 69 I HA -0.320 3.846 4.170 -0.006 0.000 0.241 69 I C 2.241 178.475 176.117 0.195 0.000 1.075 69 I CA 1.602 62.925 61.300 0.037 0.000 1.334 69 I CB -0.418 37.565 38.000 -0.028 0.000 1.040 69 I HN 0.233 nan 8.210 nan 0.000 0.405 70 Y N 0.388 120.723 120.300 0.059 0.000 2.165 70 Y HA -0.335 4.211 4.550 -0.006 0.000 0.286 70 Y C 2.622 178.575 175.900 0.089 0.000 1.155 70 Y CA 1.307 59.465 58.100 0.097 0.000 1.164 70 Y CB -0.399 38.153 38.460 0.154 0.000 0.978 70 Y HN 0.308 nan 8.280 nan 0.000 0.513 71 N N 0.475 119.318 118.700 0.238 0.000 2.120 71 N HA -0.194 4.543 4.740 -0.006 0.000 0.188 71 N C 1.879 177.468 175.510 0.132 0.000 1.024 71 N CA 1.669 54.812 53.050 0.155 0.000 0.852 71 N CB -0.334 38.220 38.487 0.112 0.000 1.003 71 N HN 0.232 nan 8.380 nan 0.000 0.424 72 S N -0.415 115.361 115.700 0.126 0.000 2.419 72 S HA -0.064 4.403 4.470 -0.006 0.000 0.233 72 S C 1.844 176.546 174.600 0.170 0.000 1.016 72 S CA 0.757 59.026 58.200 0.115 0.000 0.974 72 S CB -0.478 62.768 63.200 0.077 0.000 0.786 72 S HN 0.381 nan 8.310 nan 0.000 0.492 73 L N 0.792 122.126 121.223 0.185 0.000 2.529 73 L HA 0.307 4.644 4.340 -0.006 0.000 0.223 73 L C 1.583 178.577 176.870 0.207 0.000 1.113 73 L CA 0.324 55.306 54.840 0.236 0.000 0.861 73 L CB -0.572 41.595 42.059 0.180 0.000 1.012 73 L HN 0.587 nan 8.230 nan 0.000 0.461 74 G N 1.599 110.482 108.800 0.138 0.000 2.298 74 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.287 74 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.287 74 G C 0.199 175.127 174.900 0.046 0.000 1.075 74 G CA 0.250 45.393 45.100 0.072 0.000 0.960 74 G HN 0.244 nan 8.290 nan 0.000 0.502 75 V N -2.723 117.215 119.914 0.040 0.000 2.637 75 V HA 0.738 4.855 4.120 -0.006 0.000 0.296 75 V C 0.939 177.010 176.094 -0.038 0.000 1.046 75 V CA -0.077 62.195 62.300 -0.047 0.000 1.066 75 V CB 1.348 33.023 31.823 -0.247 0.000 0.968 75 V HN 0.274 nan 8.190 nan 0.000 0.483 76 K N 2.840 123.217 120.400 -0.038 0.000 4.183 76 K HA 0.403 4.719 4.320 -0.006 0.000 0.171 76 K C -0.074 176.507 176.600 -0.033 0.000 1.146 76 K CA 0.012 56.286 56.287 -0.021 0.000 1.795 76 K CB -0.319 32.176 32.500 -0.009 0.000 2.483 76 K HN 0.865 nan 8.250 nan 0.000 0.523 77 D N 0.019 120.408 120.400 -0.018 0.000 2.304 77 D HA 0.318 4.954 4.640 -0.006 0.000 0.247 77 D C -0.504 175.791 176.300 -0.007 0.000 1.089 77 D CA 0.104 54.096 54.000 -0.013 0.000 0.910 77 D CB 0.639 41.438 40.800 -0.001 0.000 1.199 77 D HN 0.111 nan 8.370 nan 0.000 0.426 78 I N 1.885 122.458 120.570 0.005 0.000 2.433 78 I HA 0.322 4.489 4.170 -0.006 0.000 0.292 78 I C -0.749 175.390 176.117 0.037 0.000 1.001 78 I CA -0.744 60.587 61.300 0.052 0.000 1.119 78 I CB 1.471 39.520 38.000 0.082 0.000 1.289 78 I HN 0.221 nan 8.210 nan 0.000 0.438 79 N N 6.983 125.716 118.700 0.056 0.000 2.461 79 N HA 0.522 5.258 4.740 -0.006 0.000 0.284 79 N C -1.112 174.407 175.510 0.014 0.000 1.049 79 N CA -0.426 52.638 53.050 0.023 0.000 0.889 79 N CB 2.102 40.605 38.487 0.027 0.000 1.365 79 N HN 0.413 nan 8.380 nan 0.000 0.499 80 I N 2.454 123.002 120.570 -0.036 0.000 2.337 80 I HA 0.241 4.407 4.170 -0.006 0.000 0.285 80 I C -0.167 175.953 176.117 0.006 0.000 1.041 80 I CA -0.401 60.874 61.300 -0.042 0.000 1.199 80 I CB 0.520 38.464 38.000 -0.094 0.000 1.370 80 I HN 0.372 nan 8.210 nan 0.000 0.470 81 Q N 3.969 123.781 119.800 0.019 0.000 2.333 81 Q HA 0.375 4.711 4.340 -0.006 0.000 0.266 81 Q C -0.592 175.418 176.000 0.018 0.000 1.053 81 Q CA -1.004 54.809 55.803 0.016 0.000 0.890 81 Q CB 1.428 30.175 28.738 0.014 0.000 1.337 81 Q HN 0.429 nan 8.270 nan 0.000 0.474 82 D N 0.568 120.974 120.400 0.010 0.000 2.699 82 D HA -0.168 4.468 4.640 -0.006 0.000 0.239 82 D C -0.971 175.334 176.300 0.009 0.000 1.136 82 D CA 0.766 54.769 54.000 0.006 0.000 0.668 82 D CB -0.939 39.863 40.800 0.004 0.000 1.060 82 D HN 0.460 nan 8.370 nan 0.000 0.429 83 R N 0.999 121.509 120.500 0.016 0.000 2.345 83 R HA 0.205 4.541 4.340 -0.006 0.000 0.331 83 R C 0.659 176.964 176.300 0.007 0.000 1.067 83 R CA 0.247 56.365 56.100 0.030 0.000 0.962 83 R CB 0.680 31.002 30.300 0.037 0.000 0.987 83 R HN 0.050 nan 8.270 nan 0.000 0.451 84 K N 3.959 124.364 120.400 0.008 0.000 2.240 84 K HA 0.353 4.670 4.320 -0.006 0.000 0.271 84 K C -0.245 176.349 176.600 -0.009 0.000 1.018 84 K CA -0.337 55.946 56.287 -0.007 0.000 0.874 84 K CB 1.437 33.933 32.500 -0.008 0.000 1.098 84 K HN 0.404 nan 8.250 nan 0.000 0.458 85 I N 4.034 124.581 120.570 -0.037 0.000 2.330 85 I HA 0.242 4.408 4.170 -0.006 0.000 0.289 85 I C -0.173 175.904 176.117 -0.067 0.000 1.001 85 I CA -0.661 60.601 61.300 -0.064 0.000 1.193 85 I CB 1.078 38.999 38.000 -0.131 0.000 1.345 85 I HN 0.364 nan 8.210 nan 0.000 0.461 86 K N 6.082 126.454 120.400 -0.046 0.000 2.221 86 K HA 0.506 4.822 4.320 -0.006 0.000 0.243 86 K C -0.638 175.934 176.600 -0.047 0.000 0.968 86 K CA -1.143 55.122 56.287 -0.037 0.000 0.846 86 K CB 1.872 34.367 32.500 -0.010 0.000 1.141 86 K HN 0.365 nan 8.250 nan 0.000 0.434 87 K N 0.738 121.119 120.400 -0.033 0.000 2.110 87 K HA 0.290 4.607 4.320 -0.006 0.000 0.263 87 K C -0.007 176.611 176.600 0.030 0.000 0.975 87 K CA -0.530 55.749 56.287 -0.014 0.000 0.895 87 K CB 1.574 34.073 32.500 -0.002 0.000 1.060 87 K HN 0.371 nan 8.250 nan 0.000 0.448 88 V N -0.430 119.526 119.914 0.069 0.000 3.408 88 V HA 0.082 4.199 4.120 -0.006 0.000 0.263 88 V C 0.147 176.298 176.094 0.094 0.000 1.503 88 V CA 0.704 63.050 62.300 0.076 0.000 1.046 88 V CB 0.601 32.475 31.823 0.085 0.000 0.851 88 V HN 1.022 nan 8.190 nan 0.000 0.435 89 S N -0.961 114.819 115.700 0.134 0.000 2.595 89 S HA 0.309 4.776 4.470 -0.006 0.000 0.270 89 S C 0.136 174.848 174.600 0.187 0.000 1.145 89 S CA -0.467 57.812 58.200 0.132 0.000 0.825 89 S CB 1.509 64.779 63.200 0.118 0.000 1.107 89 S HN 0.088 nan 8.310 nan 0.000 0.461 90 K N 0.884 121.365 120.400 0.136 0.000 2.127 90 K HA -0.112 4.204 4.320 -0.006 0.000 0.208 90 K C 0.312 177.005 176.600 0.156 0.000 1.047 90 K CA 1.955 58.325 56.287 0.138 0.000 0.927 90 K CB -0.385 32.152 32.500 0.062 0.000 0.716 90 K HN 0.562 nan 8.250 nan 0.000 0.450 91 N N 0.163 118.926 118.700 0.105 0.000 2.351 91 N HA 0.086 4.822 4.740 -0.006 0.000 0.254 91 N C -1.218 174.420 175.510 0.213 0.000 1.241 91 N CA -0.066 52.952 53.050 -0.054 0.000 0.883 91 N CB 1.003 39.413 38.487 -0.129 0.000 1.202 91 N HN -0.057 nan 8.380 nan 0.000 0.512 92 K N 0.597 121.279 120.400 0.469 0.000 2.565 92 K HA 0.378 4.694 4.320 -0.006 0.000 0.249 92 K C -1.395 175.427 176.600 0.369 0.000 0.958 92 K CA -0.528 56.025 56.287 0.444 0.000 0.806 92 K CB 1.114 33.752 32.500 0.231 0.000 1.194 92 K HN -0.158 nan 8.250 nan 0.000 0.434 93 K N 2.759 123.346 120.400 0.312 0.000 2.427 93 K HA 0.402 4.718 4.320 -0.006 0.000 0.252 93 K C -1.171 175.518 176.600 0.149 0.000 0.931 93 K CA -1.080 55.230 56.287 0.039 0.000 0.793 93 K CB 2.376 34.632 32.500 -0.406 0.000 1.211 93 K HN 0.415 nan 8.250 nan 0.000 0.426 94 R N 2.490 123.047 120.500 0.095 0.000 2.562 94 R HA 0.482 4.818 4.340 -0.006 0.000 0.298 94 R C -1.490 174.878 176.300 0.114 0.000 0.961 94 R CA -0.500 55.677 56.100 0.130 0.000 0.881 94 R CB 1.533 31.883 30.300 0.082 0.000 1.159 94 R HN 0.365 nan 8.270 nan 0.000 0.450 95 V N 4.455 124.481 119.914 0.185 0.000 2.483 95 V HA 0.299 4.415 4.120 -0.006 0.000 0.297 95 V C -0.620 175.525 176.094 0.086 0.000 1.027 95 V CA -0.882 61.517 62.300 0.166 0.000 0.855 95 V CB 1.876 33.888 31.823 0.316 0.000 0.995 95 V HN 0.758 nan 8.190 nan 0.000 0.424 96 D N 3.433 123.847 120.400 0.024 0.000 2.163 96 D HA 0.851 5.487 4.640 -0.006 0.000 0.248 96 D C -0.046 176.235 176.300 -0.032 0.000 1.035 96 D CA 0.072 54.048 54.000 -0.039 0.000 0.872 96 D CB 2.660 43.443 40.800 -0.029 0.000 1.183 96 D HN 0.795 nan 8.370 nan 0.000 0.445 97 A N 1.451 124.223 122.820 -0.080 0.000 2.536 97 A HA 0.405 4.721 4.320 -0.006 0.000 0.293 97 A C -1.544 176.021 177.584 -0.032 0.000 1.119 97 A CA -0.670 51.346 52.037 -0.035 0.000 0.654 97 A CB 1.557 20.566 19.000 0.016 0.000 1.291 97 A HN 0.279 nan 8.150 nan 0.000 0.439 98 Q N 0.787 120.593 119.800 0.010 0.000 2.340 98 Q HA 0.368 4.704 4.340 -0.006 0.000 0.259 98 Q C -1.794 174.266 176.000 0.101 0.000 0.964 98 Q CA 0.084 55.911 55.803 0.040 0.000 0.900 98 Q CB 0.846 29.604 28.738 0.033 0.000 1.228 98 Q HN 0.623 nan 8.270 nan 0.000 0.449 99 Y N 3.191 123.478 120.300 -0.022 0.000 2.434 99 Y HA 0.313 4.861 4.550 -0.003 0.000 0.341 99 Y C -0.408 175.499 175.900 0.012 0.000 0.965 99 Y CA -0.661 57.449 58.100 0.016 0.000 1.205 99 Y CB 0.766 39.223 38.460 -0.005 0.000 1.121 99 Y HN 0.306 nan 8.280 nan 0.000 0.507 100 K N 7.427 128.032 120.400 0.341 0.000 2.274 100 K HA 0.570 4.886 4.320 -0.006 0.000 0.262 100 K C -1.279 175.441 176.600 0.199 0.000 0.961 100 K CA -0.496 55.907 56.287 0.192 0.000 0.833 100 K CB 2.111 34.673 32.500 0.104 0.000 1.102 100 K HN 0.586 nan 8.250 nan 0.000 0.436 101 I N 2.837 123.473 120.570 0.110 0.000 2.533 101 I HA 0.288 4.455 4.170 -0.006 0.000 0.290 101 I C -0.648 175.483 176.117 0.023 0.000 1.056 101 I CA -1.034 60.300 61.300 0.055 0.000 1.057 101 I CB 2.004 40.003 38.000 -0.003 0.000 1.240 101 I HN 0.359 nan 8.210 nan 0.000 0.423 102 K N 4.372 124.778 120.400 0.009 0.000 2.183 102 K HA 0.644 4.960 4.320 -0.006 0.000 0.274 102 K C -0.194 176.411 176.600 0.008 0.000 1.009 102 K CA -0.566 55.730 56.287 0.014 0.000 0.888 102 K CB 1.862 34.368 32.500 0.010 0.000 1.078 102 K HN 0.750 nan 8.250 nan 0.000 0.459 103 T N -1.719 112.856 114.554 0.033 0.000 2.841 103 T HA 0.232 4.578 4.350 -0.006 0.000 0.296 103 T C 0.531 175.245 174.700 0.023 0.000 1.166 103 T CA -0.952 61.177 62.100 0.049 0.000 1.007 103 T CB 1.079 70.020 68.868 0.122 0.000 1.253 103 T HN 0.337 nan 8.240 nan 0.000 0.511 104 N N -0.317 118.362 118.700 -0.035 0.000 2.364 104 N HA -0.028 4.708 4.740 -0.006 0.000 0.183 104 N C 0.945 176.266 175.510 -0.315 0.000 1.022 104 N CA 1.203 54.131 53.050 -0.204 0.000 0.883 104 N CB -0.474 37.797 38.487 -0.361 0.000 0.965 104 N HN 0.644 nan 8.380 nan 0.000 0.438 105 Y N -0.332 119.931 120.300 -0.060 0.000 2.500 105 Y HA 0.320 4.866 4.550 -0.007 0.000 0.270 105 Y C 1.695 177.665 175.900 0.118 0.000 1.134 105 Y CA 0.356 58.417 58.100 -0.064 0.000 1.293 105 Y CB 0.414 38.787 38.460 -0.146 0.000 1.063 105 Y HN 0.003 nan 8.280 nan 0.000 0.534 106 G N -0.365 108.547 108.800 0.187 0.000 2.359 106 G HA2 -0.078 3.879 3.960 -0.006 0.000 0.303 106 G HA3 -0.078 3.879 3.960 -0.006 0.000 0.303 106 G C -1.769 173.196 174.900 0.108 0.000 1.293 106 G CA -1.218 43.972 45.100 0.149 0.000 0.964 106 G HN -0.044 nan 8.290 nan 0.000 0.531 107 N N -0.272 118.475 118.700 0.078 0.000 2.443 107 N HA 0.587 5.323 4.740 -0.006 0.000 0.295 107 N C -0.347 175.189 175.510 0.044 0.000 1.076 107 N CA -0.348 52.735 53.050 0.055 0.000 0.919 107 N CB 1.853 40.365 38.487 0.042 0.000 1.176 107 N HN 0.497 nan 8.380 nan 0.000 0.487 108 I N 1.010 121.597 120.570 0.028 0.000 2.312 108 I HA 0.135 4.301 4.170 -0.006 0.000 0.290 108 I C -0.260 175.860 176.117 0.006 0.000 1.008 108 I CA -0.416 60.884 61.300 0.000 0.000 1.226 108 I CB 0.960 38.939 38.000 -0.035 0.000 1.371 108 I HN 0.302 nan 8.210 nan 0.000 0.468 109 D N 7.538 127.940 120.400 0.003 0.000 2.389 109 D HA 0.398 5.034 4.640 -0.006 0.000 0.256 109 D C -0.690 175.608 176.300 -0.004 0.000 1.239 109 D CA -0.394 53.617 54.000 0.019 0.000 0.925 109 D CB 0.818 41.632 40.800 0.023 0.000 1.145 109 D HN 0.405 nan 8.370 nan 0.000 0.542 110 R N 2.298 122.791 120.500 -0.011 0.000 2.795 110 R HA 0.488 4.824 4.340 -0.006 0.000 0.275 110 R C -0.613 175.674 176.300 -0.022 0.000 0.981 110 R CA -1.022 55.051 56.100 -0.045 0.000 0.917 110 R CB 1.329 31.559 30.300 -0.117 0.000 1.202 110 R HN 0.223 nan 8.270 nan 0.000 0.469 111 N N 0.486 119.158 118.700 -0.046 0.000 2.530 111 N HA 0.334 5.070 4.740 -0.006 0.000 0.273 111 N C -0.559 174.896 175.510 -0.092 0.000 1.173 111 N CA -0.484 52.535 53.050 -0.052 0.000 0.967 111 N CB 1.256 39.713 38.487 -0.049 0.000 1.109 111 N HN 0.358 nan 8.380 nan 0.000 0.453 112 V N -1.234 118.597 119.914 -0.139 0.000 3.159 112 V HA 0.582 4.698 4.120 -0.006 0.000 0.308 112 V C -1.076 174.808 176.094 -0.350 0.000 1.190 112 V CA -1.020 61.136 62.300 -0.241 0.000 1.037 112 V CB 2.050 33.706 31.823 -0.278 0.000 1.060 112 V HN 0.676 nan 8.190 nan 0.000 0.437 113 Q N 1.297 120.888 119.800 -0.349 0.000 2.330 113 Q HA 0.617 4.953 4.340 -0.006 0.000 0.269 113 Q C -2.071 173.770 176.000 -0.264 0.000 1.022 113 Q CA -0.587 55.062 55.803 -0.257 0.000 0.796 113 Q CB 1.975 30.653 28.738 -0.100 0.000 1.271 113 Q HN 0.795 nan 8.270 nan 0.000 0.450 114 F N 2.497 122.471 119.950 0.040 0.000 2.458 114 F HA 0.477 5.000 4.527 -0.007 0.000 0.336 114 F C 0.344 176.162 175.800 0.030 0.000 1.114 114 F CA -1.042 56.961 58.000 0.004 0.000 0.987 114 F CB 1.588 40.651 39.000 0.104 0.000 1.130 114 F HN 0.426 nan 8.300 nan 0.000 0.458 115 N N 3.280 122.043 118.700 0.104 0.000 2.362 115 N HA 0.467 5.204 4.740 -0.006 0.000 0.298 115 N C -1.396 174.068 175.510 -0.076 0.000 1.048 115 N CA -0.382 52.726 53.050 0.096 0.000 0.858 115 N CB 2.034 40.566 38.487 0.074 0.000 1.218 115 N HN 0.357 nan 8.380 nan 0.000 0.488 116 F N 0.294 120.358 119.950 0.190 0.000 2.563 116 F HA 0.540 5.064 4.527 -0.005 0.000 0.316 116 F C 0.222 176.271 175.800 0.415 0.000 1.076 116 F CA -0.937 57.227 58.000 0.273 0.000 0.921 116 F CB 1.819 40.967 39.000 0.247 0.000 1.209 116 F HN 0.092 nan 8.300 nan 0.000 0.462 117 V N -0.152 120.103 119.914 0.569 0.000 2.841 117 V HA 0.569 4.686 4.120 -0.006 0.000 0.310 117 V C -1.021 175.110 176.094 0.061 0.000 1.090 117 V CA -1.206 61.296 62.300 0.337 0.000 0.930 117 V CB 1.702 33.623 31.823 0.164 0.000 1.014 117 V HN 0.756 nan 8.190 nan 0.000 0.425 118 K N 2.481 122.589 120.400 -0.487 0.000 2.258 118 K HA 0.450 4.767 4.320 -0.006 0.000 0.284 118 K C 0.418 176.806 176.600 -0.352 0.000 1.051 118 K CA -0.146 55.655 56.287 -0.809 0.000 0.923 118 K CB 1.158 32.838 32.500 -1.367 0.000 1.046 118 K HN 0.931 nan 8.250 nan 0.000 0.474 119 E N 1.582 121.641 120.200 -0.235 0.000 2.364 119 E HA -0.036 4.310 4.350 -0.006 0.000 0.203 119 E C -0.583 175.937 176.600 -0.132 0.000 0.888 119 E CA 0.291 56.609 56.400 -0.137 0.000 0.989 119 E CB 0.683 30.346 29.700 -0.062 0.000 0.985 119 E HN 0.672 nan 8.360 nan 0.000 0.499 120 D N -0.946 119.372 120.400 -0.136 0.000 3.285 120 D HA 0.149 4.785 4.640 -0.006 0.000 0.273 120 D C 0.843 177.077 176.300 -0.108 0.000 1.295 120 D CA 0.307 54.243 54.000 -0.107 0.000 0.762 120 D CB 0.237 40.992 40.800 -0.074 0.000 1.379 120 D HN 0.230 nan 8.370 nan 0.000 0.612 121 G N 1.345 110.051 108.800 -0.156 0.000 2.812 121 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.219 121 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.219 121 G C 0.418 175.218 174.900 -0.167 0.000 1.275 121 G CA 0.345 45.364 45.100 -0.135 0.000 0.769 121 G HN 0.635 nan 8.290 nan 0.000 0.527 122 M N -0.797 118.730 119.600 -0.122 0.000 2.314 122 M HA 0.683 5.159 4.480 -0.006 0.000 0.342 122 M C -0.540 175.702 176.300 -0.097 0.000 1.171 122 M CA -0.931 54.340 55.300 -0.049 0.000 1.098 122 M CB 0.997 33.614 32.600 0.029 0.000 1.559 122 M HN 0.150 nan 8.290 nan 0.000 0.459 123 W N 2.927 124.259 121.300 0.054 0.000 2.345 123 W HA 0.353 5.010 4.660 -0.005 0.000 0.308 123 W C 0.054 176.701 176.519 0.212 0.000 1.273 123 W CA -0.136 57.279 57.345 0.117 0.000 1.243 123 W CB 0.438 29.934 29.460 0.060 0.000 1.260 123 W HN 0.414 nan 8.180 nan 0.000 0.509 124 K N 3.798 124.429 120.400 0.385 0.000 2.123 124 K HA 0.403 4.719 4.320 -0.006 0.000 0.259 124 K C -0.446 176.328 176.600 0.290 0.000 0.960 124 K CA -1.149 55.311 56.287 0.288 0.000 0.872 124 K CB 1.922 34.500 32.500 0.129 0.000 1.079 124 K HN 0.474 nan 8.250 nan 0.000 0.440 125 L N 2.485 123.754 121.223 0.077 0.000 2.360 125 L HA 0.057 4.393 4.340 -0.006 0.000 0.276 125 L C -0.006 176.779 176.870 -0.142 0.000 1.121 125 L CA -0.029 54.575 54.840 -0.393 0.000 0.845 125 L CB 0.555 42.424 42.059 -0.317 0.000 1.143 125 L HN 0.541 nan 8.230 nan 0.000 0.452 126 D N 5.826 126.123 120.400 -0.173 0.000 2.517 126 D HA 0.009 4.645 4.640 -0.006 0.000 0.220 126 D C -0.265 176.058 176.300 0.038 0.000 1.158 126 D CA -0.297 53.704 54.000 0.001 0.000 0.992 126 D CB -0.165 40.649 40.800 0.024 0.000 1.058 126 D HN 0.395 nan 8.370 nan 0.000 0.516 127 W N 3.696 124.942 121.300 -0.091 0.000 2.257 127 W HA 0.146 4.801 4.660 -0.008 0.000 0.337 127 W C -0.032 176.478 176.519 -0.015 0.000 1.321 127 W CA 0.311 57.622 57.345 -0.057 0.000 1.267 127 W CB 0.429 29.857 29.460 -0.053 0.000 1.187 127 W HN 0.380 nan 8.180 nan 0.000 0.565 128 D N 1.350 121.325 120.400 -0.707 0.000 2.599 128 D HA 0.113 4.749 4.640 -0.006 0.000 0.252 128 D C 0.076 175.596 176.300 -1.300 0.000 1.232 128 D CA -0.641 52.966 54.000 -0.655 0.000 0.819 128 D CB 0.538 41.226 40.800 -0.187 0.000 1.401 128 D HN 0.461 nan 8.370 nan 0.000 0.429 129 H N -0.367 118.288 119.070 -0.691 0.000 2.541 129 H HA 0.037 4.590 4.556 -0.006 0.000 0.289 129 H C 1.343 176.484 175.328 -0.313 0.000 1.054 129 H CA 1.632 57.403 56.048 -0.462 0.000 1.250 129 H CB 0.104 29.788 29.762 -0.131 0.000 1.369 129 H HN 0.265 nan 8.280 nan 0.000 0.578 130 S N -0.708 114.869 115.700 -0.206 0.000 2.561 130 S HA -0.031 4.435 4.470 -0.006 0.000 0.225 130 S C 2.008 176.637 174.600 0.048 0.000 0.977 130 S CA 0.239 58.385 58.200 -0.089 0.000 0.926 130 S CB 0.046 63.197 63.200 -0.082 0.000 0.769 130 S HN 0.209 nan 8.310 nan 0.000 0.533 131 V N 1.315 121.172 119.914 -0.095 0.000 2.871 131 V HA -0.034 4.082 4.120 -0.006 0.000 0.256 131 V C 1.707 178.001 176.094 0.333 0.000 1.082 131 V CA 1.205 63.602 62.300 0.162 0.000 1.105 131 V CB -0.450 31.185 31.823 -0.314 0.000 0.713 131 V HN 0.495 nan 8.190 nan 0.000 0.473 132 I N -0.892 119.753 120.570 0.124 0.000 2.364 132 I HA 0.081 4.247 4.170 -0.006 0.000 0.241 132 I C 0.487 176.712 176.117 0.179 0.000 1.082 132 I CA 0.923 62.339 61.300 0.193 0.000 1.401 132 I CB 0.260 38.286 38.000 0.042 0.000 1.126 132 I HN 0.073 nan 8.210 nan 0.000 0.429 133 I N 2.506 123.075 120.570 -0.003 0.000 2.478 133 I HA 0.297 4.464 4.170 -0.006 0.000 0.287 133 I C -2.560 173.406 176.117 -0.251 0.000 1.042 133 I CA -2.403 58.801 61.300 -0.159 0.000 1.067 133 I CB 1.603 39.577 38.000 -0.044 0.000 1.233 133 I HN -0.157 nan 8.210 nan 0.000 0.431 134 P HA 0.119 nan 4.420 nan 0.000 0.263 134 P C 0.792 177.935 177.300 -0.262 0.000 1.195 134 P CA 0.905 63.816 63.100 -0.314 0.000 0.762 134 P CB 0.997 32.489 31.700 -0.347 0.000 0.799 135 G N 2.704 111.377 108.800 -0.211 0.000 2.279 135 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.223 135 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.223 135 G C 0.152 175.028 174.900 -0.040 0.000 1.015 135 G CA 0.117 45.060 45.100 -0.261 0.000 0.621 135 G HN 0.613 nan 8.290 nan 0.000 0.506 136 M N 1.534 121.113 119.600 -0.035 0.000 2.243 136 M HA 0.559 5.035 4.480 -0.006 0.000 0.341 136 M C 0.482 176.802 176.300 0.033 0.000 1.130 136 M CA 0.473 55.788 55.300 0.025 0.000 1.162 136 M CB 0.520 33.139 32.600 0.031 0.000 1.497 136 M HN 0.422 nan 8.290 nan 0.000 0.456 137 Q N 1.986 121.787 119.800 0.001 0.000 2.873 137 Q HA 0.446 4.782 4.340 -0.006 0.000 0.297 137 Q C -1.027 174.811 176.000 -0.269 0.000 1.064 137 Q CA -1.324 54.458 55.803 -0.035 0.000 0.816 137 Q CB 1.145 29.864 28.738 -0.032 0.000 1.481 137 Q HN 0.543 nan 8.270 nan 0.000 0.488 138 K N 0.717 120.955 120.400 -0.270 0.000 2.258 138 K HA 0.056 4.372 4.320 -0.006 0.000 0.264 138 K C -0.481 175.949 176.600 -0.284 0.000 1.007 138 K CA 0.061 56.063 56.287 -0.475 0.000 0.941 138 K CB 0.152 32.600 32.500 -0.088 0.000 0.966 138 K HN 0.626 nan 8.250 nan 0.000 0.480 139 D N 0.529 120.777 120.400 -0.252 0.000 2.746 139 D HA -0.170 4.467 4.640 -0.006 0.000 0.236 139 D C -0.611 175.617 176.300 -0.121 0.000 1.129 139 D CA 1.036 54.957 54.000 -0.131 0.000 0.691 139 D CB -0.795 39.958 40.800 -0.079 0.000 1.077 139 D HN 0.649 nan 8.370 nan 0.000 0.432 140 Q N -0.857 118.854 119.800 -0.148 0.000 2.544 140 Q HA 0.700 5.036 4.340 -0.006 0.000 0.291 140 Q C -0.309 175.656 176.000 -0.058 0.000 1.068 140 Q CA -0.803 54.939 55.803 -0.103 0.000 0.785 140 Q CB 2.469 31.145 28.738 -0.103 0.000 1.481 140 Q HN 0.191 nan 8.270 nan 0.000 0.430 141 S N -0.436 115.242 115.700 -0.037 0.000 2.607 141 S HA 0.621 5.088 4.470 -0.006 0.000 0.273 141 S C -1.048 173.581 174.600 0.049 0.000 1.148 141 S CA -0.791 57.431 58.200 0.036 0.000 0.833 141 S CB 1.031 64.296 63.200 0.108 0.000 1.130 141 S HN 0.449 nan 8.310 nan 0.000 0.470 142 I N 2.595 123.227 120.570 0.104 0.000 2.325 142 I HA 0.342 4.508 4.170 -0.006 0.000 0.291 142 I C 0.419 176.665 176.117 0.215 0.000 1.019 142 I CA -0.064 61.294 61.300 0.097 0.000 1.302 142 I CB -0.058 37.977 38.000 0.058 0.000 1.401 142 I HN 0.750 nan 8.210 nan 0.000 0.485 143 H N 6.411 125.454 119.070 -0.045 0.000 2.499 143 H HA 0.601 5.153 4.556 -0.007 0.000 0.340 143 H C -0.595 174.674 175.328 -0.099 0.000 1.148 143 H CA -0.836 55.178 56.048 -0.058 0.000 1.215 143 H CB 2.669 32.407 29.762 -0.040 0.000 1.529 143 H HN 0.397 nan 8.280 nan 0.000 0.510 144 I N 3.386 123.932 120.570 -0.039 0.000 2.448 144 I HA 0.126 4.292 4.170 -0.006 0.000 0.281 144 I C -0.650 175.422 176.117 -0.075 0.000 1.027 144 I CA -0.566 60.642 61.300 -0.153 0.000 1.111 144 I CB 1.365 39.185 38.000 -0.299 0.000 1.236 144 I HN 0.432 nan 8.210 nan 0.000 0.452 145 E N 4.966 125.161 120.200 -0.008 0.000 2.195 145 E HA 0.339 4.685 4.350 -0.006 0.000 0.271 145 E C -0.941 175.708 176.600 0.082 0.000 0.923 145 E CA -0.770 55.646 56.400 0.027 0.000 0.790 145 E CB 2.431 32.157 29.700 0.045 0.000 1.155 145 E HN 0.425 nan 8.360 nan 0.000 0.402 146 N N 2.468 121.209 118.700 0.069 0.000 2.479 146 N HA 0.227 4.963 4.740 -0.006 0.000 0.285 146 N C -0.956 174.603 175.510 0.081 0.000 1.075 146 N CA -0.276 52.836 53.050 0.105 0.000 0.967 146 N CB 0.751 39.281 38.487 0.072 0.000 1.137 146 N HN 0.350 nan 8.380 nan 0.000 0.472 147 L N 3.488 124.766 121.223 0.091 0.000 2.335 147 L HA 0.311 4.648 4.340 -0.006 0.000 0.268 147 L C 0.015 176.917 176.870 0.055 0.000 1.037 147 L CA -0.879 53.993 54.840 0.053 0.000 0.895 147 L CB 0.781 42.860 42.059 0.032 0.000 1.266 147 L HN 0.278 nan 8.230 nan 0.000 0.439 148 K N 1.791 122.219 120.400 0.047 0.000 2.448 148 K HA 0.154 4.470 4.320 -0.006 0.000 0.278 148 K C 0.391 177.024 176.600 0.056 0.000 1.009 148 K CA 0.138 56.458 56.287 0.056 0.000 0.995 148 K CB 0.663 33.184 32.500 0.036 0.000 0.917 148 K HN 0.594 nan 8.250 nan 0.000 0.481 149 S N 1.341 117.103 115.700 0.104 0.000 2.718 149 S HA 0.548 5.014 4.470 -0.006 0.000 0.300 149 S C -0.572 174.028 174.600 0.001 0.000 1.117 149 S CA -0.994 57.272 58.200 0.110 0.000 1.002 149 S CB 1.634 64.977 63.200 0.240 0.000 1.092 149 S HN 0.518 nan 8.310 nan 0.000 0.542 150 E N -0.093 120.001 120.200 -0.178 0.000 2.293 150 E HA 0.356 4.702 4.350 -0.006 0.000 0.270 150 E C -0.815 175.387 176.600 -0.662 0.000 0.879 150 E CA -0.773 55.374 56.400 -0.422 0.000 0.756 150 E CB 2.195 31.779 29.700 -0.193 0.000 1.208 150 E HN 0.601 nan 8.360 nan 0.000 0.428 151 R N 1.216 121.202 120.500 -0.857 0.000 2.679 151 R HA 0.172 4.509 4.340 -0.006 0.000 0.268 151 R C 0.268 176.487 176.300 -0.135 0.000 1.044 151 R CA 0.166 56.040 56.100 -0.378 0.000 1.105 151 R CB 0.412 30.633 30.300 -0.130 0.000 0.989 151 R HN 0.661 nan 8.270 nan 0.000 0.447 152 G N 2.640 111.429 108.800 -0.019 0.000 2.636 152 G HA2 0.047 4.004 3.960 -0.006 0.000 0.246 152 G HA3 0.047 4.004 3.960 -0.006 0.000 0.246 152 G C -0.631 174.266 174.900 -0.006 0.000 1.216 152 G CA -0.470 44.626 45.100 -0.007 0.000 0.854 152 G HN 0.565 nan 8.290 nan 0.000 0.572 153 K N -0.503 119.891 120.400 -0.010 0.000 2.090 153 K HA 0.437 4.753 4.320 -0.006 0.000 0.250 153 K C -0.404 176.204 176.600 0.014 0.000 1.004 153 K CA -0.343 55.940 56.287 -0.006 0.000 0.919 153 K CB 1.642 34.132 32.500 -0.016 0.000 1.045 153 K HN 0.279 nan 8.250 nan 0.000 0.471 154 I N 3.206 123.792 120.570 0.026 0.000 2.389 154 I HA 0.288 4.454 4.170 -0.006 0.000 0.288 154 I C -0.643 175.488 176.117 0.022 0.000 0.999 154 I CA -0.621 60.701 61.300 0.036 0.000 1.129 154 I CB 0.985 39.029 38.000 0.074 0.000 1.288 154 I HN 0.252 nan 8.210 nan 0.000 0.444 155 L N 4.926 126.152 121.223 0.006 0.000 2.333 155 L HA 0.542 4.878 4.340 -0.006 0.000 0.269 155 L C -0.271 176.594 176.870 -0.008 0.000 1.010 155 L CA -1.004 53.835 54.840 -0.001 0.000 0.818 155 L CB 1.646 43.700 42.059 -0.009 0.000 1.306 155 L HN 0.556 nan 8.230 nan 0.000 0.430 156 D N 0.959 121.354 120.400 -0.009 0.000 2.451 156 D HA 0.072 4.709 4.640 -0.006 0.000 0.259 156 D C 0.981 177.268 176.300 -0.023 0.000 1.201 156 D CA -0.608 53.382 54.000 -0.017 0.000 1.028 156 D CB 0.653 41.445 40.800 -0.013 0.000 1.095 156 D HN 0.609 nan 8.370 nan 0.000 0.539 157 R N -0.373 120.109 120.500 -0.030 0.000 2.249 157 R HA -0.077 4.259 4.340 -0.006 0.000 0.230 157 R C 0.125 176.404 176.300 -0.036 0.000 1.121 157 R CA 0.983 57.061 56.100 -0.038 0.000 0.997 157 R CB -0.527 29.742 30.300 -0.052 0.000 0.867 157 R HN 0.247 nan 8.270 nan 0.000 0.465 158 N N 0.679 119.362 118.700 -0.029 0.000 2.282 158 N HA 0.071 4.808 4.740 -0.006 0.000 0.240 158 N C -0.662 174.835 175.510 -0.021 0.000 1.182 158 N CA -0.103 52.930 53.050 -0.028 0.000 0.874 158 N CB 0.710 39.180 38.487 -0.028 0.000 1.126 158 N HN 0.220 nan 8.380 nan 0.000 0.516 159 N N -0.644 118.044 118.700 -0.019 0.000 2.878 159 N HA -0.138 4.598 4.740 -0.006 0.000 0.247 159 N C -0.432 175.072 175.510 -0.011 0.000 1.021 159 N CA 0.347 53.388 53.050 -0.015 0.000 0.873 159 N CB -1.519 36.958 38.487 -0.016 0.000 1.128 159 N HN 0.033 nan 8.380 nan 0.000 0.571 160 V N 1.748 121.657 119.914 -0.008 0.000 2.585 160 V HA -0.010 4.106 4.120 -0.006 0.000 0.296 160 V C 1.070 177.164 176.094 0.000 0.000 1.035 160 V CA 0.131 62.429 62.300 -0.003 0.000 1.084 160 V CB 0.807 32.630 31.823 0.000 0.000 0.953 160 V HN 0.067 nan 8.190 nan 0.000 0.483 161 E N 4.756 124.957 120.200 0.002 0.000 2.257 161 E HA 0.181 4.527 4.350 -0.006 0.000 0.278 161 E C 0.285 176.896 176.600 0.018 0.000 1.049 161 E CA -0.184 56.218 56.400 0.004 0.000 0.876 161 E CB 0.931 30.628 29.700 -0.004 0.000 1.035 161 E HN 0.550 nan 8.360 nan 0.000 0.419 162 L N 1.672 122.914 121.223 0.032 0.000 2.515 162 L HA 0.297 4.633 4.340 -0.006 0.000 0.223 162 L C 0.659 177.604 176.870 0.126 0.000 1.079 162 L CA 0.049 54.929 54.840 0.067 0.000 0.857 162 L CB 0.443 42.536 42.059 0.057 0.000 1.050 162 L HN 0.412 nan 8.230 nan 0.000 0.476 163 A N 0.971 123.832 122.820 0.068 0.000 2.429 163 A HA 0.642 4.958 4.320 -0.006 0.000 0.289 163 A C -1.132 176.414 177.584 -0.063 0.000 1.043 163 A CA -0.558 51.481 52.037 0.003 0.000 0.722 163 A CB 0.999 20.084 19.000 0.142 0.000 1.243 163 A HN 0.266 nan 8.150 nan 0.000 0.415 164 N N 0.082 118.699 118.700 -0.138 0.000 3.418 164 N HA 0.546 5.282 4.740 -0.006 0.000 0.316 164 N C -0.950 174.486 175.510 -0.122 0.000 1.601 164 N CA -0.588 52.402 53.050 -0.099 0.000 0.805 164 N CB 0.554 39.003 38.487 -0.064 0.000 1.873 164 N HN 0.131 nan 8.380 nan 0.000 0.615 165 T N -0.261 114.240 114.554 -0.089 0.000 2.762 165 T HA 0.661 5.008 4.350 -0.006 0.000 0.303 165 T C 0.361 175.020 174.700 -0.068 0.000 0.977 165 T CA -0.264 61.788 62.100 -0.080 0.000 0.961 165 T CB 0.252 69.075 68.868 -0.075 0.000 0.944 165 T HN 0.661 nan 8.240 nan 0.000 0.481 166 G N 2.203 110.964 108.800 -0.065 0.000 3.099 166 G HA2 0.678 4.634 3.960 -0.006 0.000 0.151 166 G HA3 0.678 4.634 3.960 -0.006 0.000 0.151 166 G C -0.611 174.244 174.900 -0.075 0.000 1.265 166 G CA -0.436 44.629 45.100 -0.058 0.000 0.981 166 G HN 0.556 nan 8.290 nan 0.000 0.601 167 T N -0.436 114.062 114.554 -0.093 0.000 2.900 167 T HA 0.717 5.064 4.350 -0.006 0.000 0.295 167 T C -0.491 174.085 174.700 -0.207 0.000 1.044 167 T CA 0.307 62.304 62.100 -0.170 0.000 0.995 167 T CB 1.745 70.499 68.868 -0.190 0.000 1.072 167 T HN 1.062 nan 8.240 nan 0.000 0.473 168 A N 1.717 124.338 122.820 -0.331 0.000 2.583 168 A HA 0.847 5.163 4.320 -0.006 0.000 0.289 168 A C -2.285 174.972 177.584 -0.545 0.000 1.151 168 A CA -0.752 51.100 52.037 -0.308 0.000 0.695 168 A CB 1.184 20.040 19.000 -0.240 0.000 1.290 168 A HN 0.746 nan 8.150 nan 0.000 0.419 169 Y N 0.550 120.754 120.300 -0.159 0.000 2.350 169 Y HA 0.459 5.005 4.550 -0.006 0.000 0.338 169 Y C 0.240 176.093 175.900 -0.078 0.000 0.961 169 Y CA -0.317 57.725 58.100 -0.095 0.000 1.100 169 Y CB 1.859 40.287 38.460 -0.053 0.000 1.179 169 Y HN 0.672 nan 8.280 nan 0.000 0.454 170 E N 4.134 124.394 120.200 0.101 0.000 2.259 170 E HA 0.408 4.754 4.350 -0.006 0.000 0.281 170 E C -0.815 175.975 176.600 0.317 0.000 1.027 170 E CA -0.276 56.231 56.400 0.178 0.000 0.838 170 E CB 1.044 30.907 29.700 0.272 0.000 1.066 170 E HN 0.503 nan 8.360 nan 0.000 0.401 171 I N 2.348 123.080 120.570 0.269 0.000 2.377 171 I HA 0.565 4.731 4.170 -0.006 0.000 0.293 171 I C 0.624 176.889 176.117 0.248 0.000 0.987 171 I CA -0.450 61.026 61.300 0.294 0.000 1.185 171 I CB 1.721 39.865 38.000 0.239 0.000 1.341 171 I HN 0.564 nan 8.210 nan 0.000 0.455 172 G N 5.875 114.854 108.800 0.300 0.000 2.634 172 G HA2 0.717 4.673 3.960 -0.006 0.000 0.309 172 G HA3 0.717 4.673 3.960 -0.006 0.000 0.309 172 G C -1.531 173.376 174.900 0.012 0.000 1.299 172 G CA -0.574 44.491 45.100 -0.057 0.000 0.798 172 G HN 0.415 nan 8.290 nan 0.000 0.490 173 I N 0.133 120.596 120.570 -0.179 0.000 2.509 173 I HA 0.462 4.629 4.170 -0.006 0.000 0.293 173 I C -0.659 175.460 176.117 0.003 0.000 1.020 173 I CA -1.069 60.204 61.300 -0.045 0.000 1.088 173 I CB 2.489 40.422 38.000 -0.112 0.000 1.267 173 I HN 0.128 nan 8.210 nan 0.000 0.430 174 V N 8.065 128.048 119.914 0.115 0.000 2.328 174 V HA 0.197 4.313 4.120 -0.006 0.000 0.278 174 V C -1.605 174.538 176.094 0.083 0.000 1.021 174 V CA -1.360 61.015 62.300 0.125 0.000 0.838 174 V CB 1.291 33.212 31.823 0.164 0.000 0.999 174 V HN 0.611 nan 8.190 nan 0.000 0.447 175 P HA -0.247 nan 4.420 nan 0.000 0.219 175 P C 1.446 178.780 177.300 0.056 0.000 1.158 175 P CA 1.706 64.839 63.100 0.056 0.000 0.895 175 P CB 0.158 31.874 31.700 0.027 0.000 0.792 176 K N -1.350 119.078 120.400 0.046 0.000 2.152 176 K HA -0.119 4.198 4.320 -0.006 0.000 0.206 176 K C 1.678 178.295 176.600 0.028 0.000 1.048 176 K CA 1.348 57.654 56.287 0.031 0.000 0.933 176 K CB -0.510 32.006 32.500 0.026 0.000 0.721 176 K HN 0.230 nan 8.250 nan 0.000 0.447 177 N N 0.385 119.116 118.700 0.052 0.000 2.368 177 N HA -0.023 4.713 4.740 -0.006 0.000 0.176 177 N C 0.362 175.924 175.510 0.087 0.000 1.021 177 N CA 0.484 53.563 53.050 0.048 0.000 0.888 177 N CB 0.206 38.746 38.487 0.088 0.000 0.995 177 N HN -0.083 nan 8.380 nan 0.000 0.437 178 V N 1.185 121.179 119.914 0.133 0.000 2.509 178 V HA 0.169 4.286 4.120 -0.006 0.000 0.284 178 V C 0.488 176.689 176.094 0.178 0.000 1.047 178 V CA -0.771 61.649 62.300 0.201 0.000 0.952 178 V CB 1.684 33.627 31.823 0.200 0.000 0.988 178 V HN 0.053 nan 8.190 nan 0.000 0.469 179 S N 3.534 119.358 115.700 0.205 0.000 2.448 179 S HA 0.152 4.618 4.470 -0.006 0.000 0.279 179 S C 1.048 175.695 174.600 0.079 0.000 1.195 179 S CA -0.468 57.804 58.200 0.120 0.000 1.051 179 S CB 0.198 63.483 63.200 0.143 0.000 0.948 179 S HN 0.768 nan 8.310 nan 0.000 0.493 180 K N 3.931 124.251 120.400 -0.133 0.000 2.585 180 K HA -0.058 4.258 4.320 -0.006 0.000 0.194 180 K C 1.652 178.015 176.600 -0.396 0.000 1.037 180 K CA 0.669 56.559 56.287 -0.660 0.000 0.964 180 K CB -0.034 32.040 32.500 -0.710 0.000 0.787 180 K HN 0.661 nan 8.250 nan 0.000 0.488 181 K N 0.653 120.989 120.400 -0.106 0.000 2.432 181 K HA -0.089 4.227 4.320 -0.006 0.000 0.196 181 K C -0.248 176.398 176.600 0.077 0.000 1.038 181 K CA 1.306 57.583 56.287 -0.018 0.000 0.986 181 K CB 0.285 32.796 32.500 0.018 0.000 0.782 181 K HN 0.075 nan 8.250 nan 0.000 0.485 182 D N -0.710 119.785 120.400 0.158 0.000 2.501 182 D HA 0.029 4.665 4.640 -0.006 0.000 0.224 182 D C 0.430 176.841 176.300 0.186 0.000 1.202 182 D CA -0.218 53.910 54.000 0.212 0.000 0.829 182 D CB 0.305 41.316 40.800 0.353 0.000 1.023 182 D HN 0.054 nan 8.370 nan 0.000 0.499 183 Y N 2.240 122.519 120.300 -0.035 0.000 2.097 183 Y HA -0.246 4.300 4.550 -0.006 0.000 0.282 183 Y C 2.302 178.164 175.900 -0.062 0.000 1.152 183 Y CA 1.024 59.087 58.100 -0.062 0.000 1.136 183 Y CB -0.522 37.915 38.460 -0.039 0.000 0.975 183 Y HN 0.045 nan 8.280 nan 0.000 0.498 184 K N -0.148 120.339 120.400 0.145 0.000 2.032 184 K HA -0.115 4.202 4.320 -0.006 0.000 0.209 184 K C 2.305 178.924 176.600 0.032 0.000 1.048 184 K CA 1.539 57.869 56.287 0.073 0.000 0.927 184 K CB -0.798 31.742 32.500 0.067 0.000 0.712 184 K HN 0.108 nan 8.250 nan 0.000 0.441 185 A N 1.673 124.515 122.820 0.036 0.000 1.908 185 A HA -0.101 4.215 4.320 -0.006 0.000 0.218 185 A C 2.228 179.712 177.584 -0.166 0.000 1.181 185 A CA 1.553 53.603 52.037 0.022 0.000 0.627 185 A CB -0.665 18.439 19.000 0.173 0.000 0.818 185 A HN 0.348 nan 8.150 nan 0.000 0.445 186 I N -0.448 119.922 120.570 -0.334 0.000 2.163 186 I HA -0.248 3.918 4.170 -0.006 0.000 0.240 186 I C 3.013 179.054 176.117 -0.128 0.000 1.081 186 I CA 1.025 62.084 61.300 -0.402 0.000 1.353 186 I CB -0.412 37.339 38.000 -0.415 0.000 1.054 186 I HN 0.346 nan 8.210 nan 0.000 0.407 187 A N 0.752 123.522 122.820 -0.084 0.000 1.908 187 A HA -0.309 4.007 4.320 -0.006 0.000 0.218 187 A C 2.253 179.829 177.584 -0.014 0.000 1.181 187 A CA 2.255 54.275 52.037 -0.028 0.000 0.627 187 A CB -0.562 18.436 19.000 -0.002 0.000 0.818 187 A HN 0.273 nan 8.150 nan 0.000 0.445 188 K N 0.131 120.526 120.400 -0.009 0.000 2.020 188 K HA -0.223 4.093 4.320 -0.006 0.000 0.212 188 K C 1.910 178.505 176.600 -0.008 0.000 1.050 188 K CA 2.167 58.456 56.287 0.003 0.000 0.929 188 K CB -0.321 32.194 32.500 0.026 0.000 0.714 188 K HN 0.405 nan 8.250 nan 0.000 0.443 189 E N -0.128 120.068 120.200 -0.006 0.000 2.338 189 E HA -0.049 4.297 4.350 -0.006 0.000 0.197 189 E C 1.058 177.580 176.600 -0.130 0.000 1.007 189 E CA 1.017 57.379 56.400 -0.063 0.000 0.849 189 E CB 0.036 29.713 29.700 -0.039 0.000 0.774 189 E HN 0.466 nan 8.360 nan 0.000 0.506 190 L N -0.633 120.552 121.223 -0.063 0.000 2.808 190 L HA 0.267 4.604 4.340 -0.006 0.000 0.246 190 L C 0.266 177.115 176.870 -0.035 0.000 1.153 190 L CA 0.061 54.870 54.840 -0.051 0.000 0.956 190 L CB 0.228 42.291 42.059 0.007 0.000 1.270 190 L HN -0.118 nan 8.230 nan 0.000 0.528 191 S N 1.365 117.044 115.700 -0.036 0.000 3.641 191 S HA -0.159 4.307 4.470 -0.006 0.000 0.346 191 S C 0.122 174.696 174.600 -0.043 0.000 1.074 191 S CA 1.015 59.192 58.200 -0.037 0.000 1.026 191 S CB -1.766 61.406 63.200 -0.047 0.000 0.908 191 S HN 0.588 nan 8.310 nan 0.000 0.479 192 I N -2.078 118.478 120.570 -0.023 0.000 2.957 192 I HA 0.850 5.016 4.170 -0.006 0.000 0.310 192 I C 0.340 176.468 176.117 0.018 0.000 1.063 192 I CA -1.043 60.245 61.300 -0.018 0.000 1.033 192 I CB 2.194 40.221 38.000 0.045 0.000 1.230 192 I HN 0.186 nan 8.210 nan 0.000 0.447 193 S N 1.483 117.209 115.700 0.044 0.000 2.632 193 S HA 0.318 4.784 4.470 -0.006 0.000 0.271 193 S C 0.535 175.185 174.600 0.084 0.000 1.260 193 S CA -0.414 57.821 58.200 0.058 0.000 1.010 193 S CB 1.700 64.934 63.200 0.056 0.000 0.965 193 S HN 0.806 nan 8.310 nan 0.000 0.534 194 E N 0.413 120.651 120.200 0.064 0.000 2.106 194 E HA -0.152 4.194 4.350 -0.006 0.000 0.192 194 E C 1.335 177.977 176.600 0.071 0.000 0.984 194 E CA 1.271 57.713 56.400 0.071 0.000 0.806 194 E CB -0.157 29.596 29.700 0.088 0.000 0.750 194 E HN 0.907 nan 8.360 nan 0.000 0.458 195 D N -0.093 120.350 120.400 0.073 0.000 2.149 195 D HA -0.239 4.398 4.640 -0.006 0.000 0.198 195 D C 1.800 178.146 176.300 0.075 0.000 0.990 195 D CA 0.992 55.031 54.000 0.065 0.000 0.839 195 D CB -0.121 40.716 40.800 0.061 0.000 0.948 195 D HN 0.159 nan 8.370 nan 0.000 0.460 196 Y N 0.993 121.276 120.300 -0.028 0.000 2.114 196 Y HA -0.091 4.455 4.550 -0.006 0.000 0.284 196 Y C 2.122 177.979 175.900 -0.071 0.000 1.143 196 Y CA 1.538 59.612 58.100 -0.043 0.000 1.135 196 Y CB -0.568 37.867 38.460 -0.043 0.000 0.980 196 Y HN 0.027 nan 8.280 nan 0.000 0.499 197 I N 0.670 121.138 120.570 -0.170 0.000 2.113 197 I HA -0.424 3.742 4.170 -0.006 0.000 0.242 197 I C 2.640 178.583 176.117 -0.290 0.000 1.064 197 I CA 2.241 63.338 61.300 -0.337 0.000 1.320 197 I CB -0.645 37.140 38.000 -0.359 0.000 1.028 197 I HN 0.235 nan 8.210 nan 0.000 0.406 198 K N 1.050 121.386 120.400 -0.106 0.000 2.063 198 K HA -0.300 4.016 4.320 -0.006 0.000 0.208 198 K C 2.209 178.743 176.600 -0.109 0.000 1.048 198 K CA 2.033 58.307 56.287 -0.022 0.000 0.928 198 K CB -0.255 32.268 32.500 0.038 0.000 0.713 198 K HN 0.375 nan 8.250 nan 0.000 0.442 199 Q N -0.238 119.476 119.800 -0.143 0.000 2.124 199 Q HA -0.178 4.158 4.340 -0.006 0.000 0.202 199 Q C 2.018 177.868 176.000 -0.250 0.000 0.977 199 Q CA 1.263 56.972 55.803 -0.156 0.000 0.850 199 Q CB 0.164 28.843 28.738 -0.099 0.000 0.901 199 Q HN 0.391 nan 8.270 nan 0.000 0.429 200 Q N -0.464 119.100 119.800 -0.394 0.000 2.137 200 Q HA -0.037 4.299 4.340 -0.006 0.000 0.198 200 Q C 1.841 177.615 176.000 -0.376 0.000 0.960 200 Q CA 0.798 56.349 55.803 -0.420 0.000 0.847 200 Q CB 0.006 28.399 28.738 -0.574 0.000 0.915 200 Q HN 0.445 nan 8.270 nan 0.000 0.448 201 M N 0.671 120.082 119.600 -0.315 0.000 2.630 201 M HA -0.044 4.432 4.480 -0.006 0.000 0.254 201 M C 0.267 176.408 176.300 -0.264 0.000 1.092 201 M CA 0.779 55.920 55.300 -0.265 0.000 1.087 201 M CB -0.334 32.187 32.600 -0.133 0.000 1.453 201 M HN -0.017 nan 8.290 nan 0.000 0.509 202 D N 0.332 120.574 120.400 -0.265 0.000 2.424 202 D HA 0.118 4.755 4.640 -0.006 0.000 0.220 202 D C 0.085 176.212 176.300 -0.289 0.000 1.150 202 D CA 0.072 53.934 54.000 -0.230 0.000 0.831 202 D CB 0.469 41.183 40.800 -0.144 0.000 0.981 202 D HN 0.413 nan 8.370 nan 0.000 0.500 203 Q N 1.371 120.890 119.800 -0.469 0.000 2.332 203 Q HA 0.048 4.384 4.340 -0.006 0.000 0.263 203 Q C 1.590 177.257 176.000 -0.555 0.000 0.979 203 Q CA -0.282 55.194 55.803 -0.544 0.000 0.885 203 Q CB 0.860 29.075 28.738 -0.870 0.000 1.218 203 Q HN 0.108 nan 8.270 nan 0.000 0.405 204 N N 3.558 122.095 118.700 -0.272 0.000 2.132 204 N HA -0.221 4.515 4.740 -0.006 0.000 0.191 204 N C 1.162 176.620 175.510 -0.086 0.000 1.015 204 N CA 1.842 54.813 53.050 -0.131 0.000 0.864 204 N CB -0.421 38.059 38.487 -0.011 0.000 1.006 204 N HN 0.893 nan 8.380 nan 0.000 0.430 205 W N 0.892 122.184 121.300 -0.012 0.000 2.961 205 W HA 0.292 4.948 4.660 -0.007 0.000 0.240 205 W C -0.582 175.930 176.519 -0.011 0.000 1.305 205 W CA -0.602 56.738 57.345 -0.009 0.000 1.465 205 W CB -0.729 28.727 29.460 -0.007 0.000 1.135 205 W HN -0.242 nan 8.180 nan 0.000 0.688 206 V N 4.283 123.988 119.914 -0.348 0.000 2.455 206 V HA 0.086 4.202 4.120 -0.006 0.000 0.273 206 V C 0.301 176.350 176.094 -0.075 0.000 1.045 206 V CA 0.109 62.238 62.300 -0.285 0.000 0.976 206 V CB 0.801 32.310 31.823 -0.524 0.000 0.993 206 V HN 0.004 nan 8.190 nan 0.000 0.475 207 Q N 2.215 122.031 119.800 0.027 0.000 2.378 207 Q HA 0.335 4.671 4.340 -0.006 0.000 0.276 207 Q C 0.591 176.606 176.000 0.025 0.000 1.083 207 Q CA -0.770 55.052 55.803 0.031 0.000 0.856 207 Q CB 1.408 30.186 28.738 0.066 0.000 1.383 207 Q HN 0.673 nan 8.270 nan 0.000 0.458 208 D N 0.708 121.121 120.400 0.021 0.000 2.221 208 D HA -0.171 4.465 4.640 -0.006 0.000 0.204 208 D C 0.640 176.965 176.300 0.042 0.000 0.982 208 D CA 1.399 55.413 54.000 0.022 0.000 0.857 208 D CB 0.285 41.095 40.800 0.016 0.000 0.934 208 D HN 0.491 nan 8.370 nan 0.000 0.475 209 D N -1.589 118.845 120.400 0.057 0.000 2.363 209 D HA -0.000 4.636 4.640 -0.006 0.000 0.214 209 D C -0.252 176.115 176.300 0.112 0.000 1.093 209 D CA -0.057 53.987 54.000 0.074 0.000 0.837 209 D CB -0.533 40.303 40.800 0.060 0.000 0.948 209 D HN -0.122 nan 8.370 nan 0.000 0.507 210 T N 1.308 115.938 114.554 0.127 0.000 2.832 210 T HA 0.197 4.544 4.350 -0.006 0.000 0.296 210 T C -0.309 174.528 174.700 0.228 0.000 0.968 210 T CA -0.530 61.688 62.100 0.197 0.000 1.107 210 T CB 0.513 69.528 68.868 0.245 0.000 0.916 210 T HN 0.083 nan 8.240 nan 0.000 0.517 211 F N 4.521 124.548 119.950 0.130 0.000 2.456 211 F HA 0.454 4.978 4.527 -0.006 0.000 0.358 211 F C -0.517 175.385 175.800 0.170 0.000 1.095 211 F CA -0.828 57.238 58.000 0.110 0.000 1.216 211 F CB 0.472 39.520 39.000 0.079 0.000 1.125 211 F HN 0.237 nan 8.300 nan 0.000 0.549 212 V N 8.607 128.106 119.914 -0.692 0.000 2.409 212 V HA 0.334 4.451 4.120 -0.006 0.000 0.290 212 V C -2.171 173.398 176.094 -0.875 0.000 1.017 212 V CA -1.671 60.319 62.300 -0.516 0.000 0.841 212 V CB 1.457 33.100 31.823 -0.300 0.000 1.003 212 V HN 0.666 nan 8.190 nan 0.000 0.426 213 P HA 0.290 nan 4.420 nan 0.000 0.275 213 P C 0.130 177.329 177.300 -0.169 0.000 1.227 213 P CA -0.049 62.812 63.100 -0.398 0.000 0.781 213 P CB 1.997 33.663 31.700 -0.056 0.000 0.906 214 L N 1.289 122.467 121.223 -0.074 0.000 2.609 214 L HA 0.339 4.675 4.340 -0.006 0.000 0.230 214 L C 1.191 178.148 176.870 0.144 0.000 1.064 214 L CA 0.531 55.388 54.840 0.028 0.000 0.873 214 L CB 0.178 42.220 42.059 -0.028 0.000 1.139 214 L HN 0.460 nan 8.230 nan 0.000 0.490 215 K N -0.817 119.640 120.400 0.096 0.000 2.607 215 K HA 0.364 4.681 4.320 -0.006 0.000 0.287 215 K C -1.430 175.188 176.600 0.030 0.000 0.996 215 K CA -0.470 55.865 56.287 0.079 0.000 0.876 215 K CB 2.310 34.855 32.500 0.074 0.000 1.496 215 K HN -0.303 nan 8.250 nan 0.000 0.415 216 T N 1.472 115.984 114.554 -0.070 0.000 2.829 216 T HA 0.547 4.894 4.350 -0.006 0.000 0.280 216 T C -1.120 173.352 174.700 -0.380 0.000 0.999 216 T CA -0.674 61.241 62.100 -0.308 0.000 0.983 216 T CB 1.270 69.755 68.868 -0.639 0.000 0.968 216 T HN 0.413 nan 8.240 nan 0.000 0.446 217 V N 1.264 121.025 119.914 -0.255 0.000 2.789 217 V HA 0.677 4.794 4.120 -0.006 0.000 0.311 217 V C 0.952 177.023 176.094 -0.039 0.000 1.073 217 V CA -1.064 61.201 62.300 -0.059 0.000 0.921 217 V CB 2.022 33.871 31.823 0.044 0.000 1.009 217 V HN 0.598 nan 8.190 nan 0.000 0.426 218 K N 2.889 123.327 120.400 0.063 0.000 2.026 218 K HA -0.012 4.305 4.320 -0.006 0.000 0.208 218 K C 0.948 177.584 176.600 0.060 0.000 1.048 218 K CA 1.915 58.182 56.287 -0.032 0.000 0.929 218 K CB -0.032 32.307 32.500 -0.269 0.000 0.713 218 K HN 0.883 nan 8.250 nan 0.000 0.439 219 K N 0.190 120.619 120.400 0.048 0.000 2.259 219 K HA 0.256 4.572 4.320 -0.006 0.000 0.249 219 K C -0.951 175.566 176.600 -0.139 0.000 0.942 219 K CA -0.858 55.442 56.287 0.022 0.000 0.816 219 K CB 1.421 33.904 32.500 -0.030 0.000 1.155 219 K HN -0.013 nan 8.250 nan 0.000 0.428 220 M N 3.707 123.099 119.600 -0.348 0.000 2.080 220 M HA 0.231 4.708 4.480 -0.006 0.000 0.350 220 M C -1.378 174.768 176.300 -0.256 0.000 1.173 220 M CA 0.012 54.956 55.300 -0.592 0.000 1.052 220 M CB 0.076 32.039 32.600 -1.062 0.000 1.577 220 M HN 0.837 nan 8.290 nan 0.000 0.455 221 D N 2.597 122.898 120.400 -0.165 0.000 3.236 221 D HA 0.301 4.937 4.640 -0.006 0.000 0.325 221 D C -0.005 176.291 176.300 -0.006 0.000 1.352 221 D CA -0.354 53.598 54.000 -0.081 0.000 0.979 221 D CB 0.181 40.922 40.800 -0.099 0.000 1.410 221 D HN 0.379 nan 8.370 nan 0.000 0.588 222 E N -0.364 119.871 120.200 0.059 0.000 2.046 222 E HA -0.071 4.275 4.350 -0.006 0.000 0.190 222 E C 2.077 178.808 176.600 0.217 0.000 0.982 222 E CA 1.058 57.532 56.400 0.124 0.000 0.800 222 E CB -0.596 29.192 29.700 0.146 0.000 0.756 222 E HN 0.516 nan 8.360 nan 0.000 0.449 223 Y N 0.800 121.108 120.300 0.014 0.000 2.040 223 Y HA -0.293 4.253 4.550 -0.006 0.000 0.275 223 Y C 2.600 178.546 175.900 0.077 0.000 1.171 223 Y CA 0.900 59.019 58.100 0.032 0.000 1.123 223 Y CB -0.354 38.107 38.460 0.003 0.000 0.963 223 Y HN 0.054 nan 8.280 nan 0.000 0.493 224 L N -0.490 120.874 121.223 0.235 0.000 1.976 224 L HA -0.232 4.104 4.340 -0.006 0.000 0.209 224 L C 2.695 179.667 176.870 0.170 0.000 1.071 224 L CA 2.123 57.073 54.840 0.183 0.000 0.746 224 L CB -1.169 40.917 42.059 0.045 0.000 0.890 224 L HN 0.161 nan 8.230 nan 0.000 0.432 225 S N -0.765 114.981 115.700 0.078 0.000 2.368 225 S HA -0.279 4.188 4.470 -0.006 0.000 0.226 225 S C 1.707 176.349 174.600 0.069 0.000 1.044 225 S CA 2.056 60.283 58.200 0.045 0.000 1.062 225 S CB -0.558 62.648 63.200 0.011 0.000 0.931 225 S HN 0.655 nan 8.310 nan 0.000 0.440 226 D N -0.300 120.156 120.400 0.092 0.000 2.117 226 D HA -0.020 4.616 4.640 -0.006 0.000 0.198 226 D C 1.516 177.875 176.300 0.099 0.000 0.982 226 D CA 0.988 55.030 54.000 0.070 0.000 0.828 226 D CB -0.328 40.509 40.800 0.062 0.000 0.967 226 D HN 0.461 nan 8.370 nan 0.000 0.464 227 F N 1.526 121.497 119.950 0.036 0.000 2.069 227 F HA -0.170 4.353 4.527 -0.006 0.000 0.298 227 F C 2.134 178.007 175.800 0.120 0.000 1.113 227 F CA 1.595 59.644 58.000 0.082 0.000 1.214 227 F CB -0.703 38.364 39.000 0.112 0.000 0.978 227 F HN -0.041 nan 8.300 nan 0.000 0.474 228 A N 0.348 123.143 122.820 -0.042 0.000 1.859 228 A HA -0.301 4.015 4.320 -0.006 0.000 0.217 228 A C 2.339 179.835 177.584 -0.145 0.000 1.198 228 A CA 2.205 54.163 52.037 -0.131 0.000 0.629 228 A CB -1.168 17.851 19.000 0.032 0.000 0.830 228 A HN 0.469 nan 8.150 nan 0.000 0.446 229 K N -0.351 120.004 120.400 -0.076 0.000 2.077 229 K HA -0.273 4.044 4.320 -0.006 0.000 0.213 229 K C 2.258 178.735 176.600 -0.205 0.000 1.051 229 K CA 2.179 58.420 56.287 -0.076 0.000 0.929 229 K CB -0.190 32.288 32.500 -0.037 0.000 0.715 229 K HN 0.504 nan 8.250 nan 0.000 0.451 230 K N -0.222 120.006 120.400 -0.287 0.000 2.009 230 K HA -0.166 4.150 4.320 -0.006 0.000 0.210 230 K C 1.427 177.546 176.600 -0.801 0.000 1.049 230 K CA 1.826 57.815 56.287 -0.498 0.000 0.929 230 K CB -0.137 32.036 32.500 -0.544 0.000 0.714 230 K HN 0.142 nan 8.250 nan 0.000 0.440 231 F N 0.402 120.006 119.950 -0.577 0.000 2.692 231 F HA 0.130 4.654 4.527 -0.006 0.000 0.303 231 F C -0.289 175.221 175.800 -0.483 0.000 1.114 231 F CA 0.066 57.729 58.000 -0.561 0.000 1.361 231 F CB -0.232 38.521 39.000 -0.412 0.000 1.063 231 F HN 0.252 nan 8.300 nan 0.000 0.550 232 H N -0.799 118.284 119.070 0.021 0.000 2.770 232 H HA -0.172 4.380 4.556 -0.006 0.000 0.309 232 H C -0.066 175.290 175.328 0.047 0.000 1.206 232 H CA -0.152 55.911 56.048 0.026 0.000 1.147 232 H CB -2.136 27.647 29.762 0.036 0.000 1.422 232 H HN 0.271 nan 8.280 nan 0.000 0.420 233 L N -0.023 121.237 121.223 0.061 0.000 2.431 233 L HA 0.505 4.841 4.340 -0.006 0.000 0.260 233 L C 0.915 177.859 176.870 0.124 0.000 1.098 233 L CA -0.424 54.461 54.840 0.076 0.000 0.800 233 L CB 1.304 43.355 42.059 -0.014 0.000 1.210 233 L HN 0.194 nan 8.230 nan 0.000 0.465 234 T N -0.284 114.401 114.554 0.219 0.000 2.856 234 T HA 0.497 4.843 4.350 -0.006 0.000 0.283 234 T C -0.254 174.581 174.700 0.225 0.000 1.008 234 T CA -0.588 61.634 62.100 0.203 0.000 0.997 234 T CB 1.725 70.740 68.868 0.245 0.000 0.992 234 T HN 0.738 nan 8.240 nan 0.000 0.454 235 T N 0.336 114.916 114.554 0.043 0.000 2.912 235 T HA 0.738 5.084 4.350 -0.006 0.000 0.288 235 T C -0.703 173.919 174.700 -0.131 0.000 1.030 235 T CA -0.954 61.181 62.100 0.059 0.000 1.020 235 T CB 1.464 70.388 68.868 0.092 0.000 1.056 235 T HN 0.497 nan 8.240 nan 0.000 0.480 236 N N 0.868 119.520 118.700 -0.080 0.000 2.519 236 N HA 0.200 4.936 4.740 -0.006 0.000 0.291 236 N C -1.120 174.342 175.510 -0.080 0.000 1.107 236 N CA -0.479 52.456 53.050 -0.192 0.000 0.904 236 N CB 2.089 40.241 38.487 -0.559 0.000 1.500 236 N HN 0.860 nan 8.380 nan 0.000 0.510 237 E N 1.752 121.884 120.200 -0.113 0.000 2.452 237 E HA 0.175 4.521 4.350 -0.006 0.000 0.261 237 E C -0.888 175.540 176.600 -0.287 0.000 0.987 237 E CA 0.542 56.686 56.400 -0.426 0.000 0.926 237 E CB 0.588 30.094 29.700 -0.323 0.000 0.934 237 E HN 0.516 nan 8.360 nan 0.000 0.452 238 T N 2.945 117.302 114.554 -0.329 0.000 2.868 238 T HA 0.211 4.557 4.350 -0.006 0.000 0.306 238 T C -1.249 173.349 174.700 -0.170 0.000 1.224 238 T CA -0.726 61.266 62.100 -0.180 0.000 1.012 238 T CB 1.232 70.036 68.868 -0.107 0.000 1.221 238 T HN 0.486 nan 8.240 nan 0.000 0.499 239 E N 1.213 121.354 120.200 -0.099 0.000 2.366 239 E HA 0.542 4.888 4.350 -0.006 0.000 0.266 239 E C -0.802 175.778 176.600 -0.033 0.000 1.051 239 E CA -0.336 56.020 56.400 -0.074 0.000 0.884 239 E CB 1.403 31.072 29.700 -0.051 0.000 1.006 239 E HN 0.452 nan 8.360 nan 0.000 0.417 240 S N 1.514 117.206 115.700 -0.014 0.000 2.547 240 S HA 0.327 4.794 4.470 -0.006 0.000 0.270 240 S C -1.209 173.421 174.600 0.051 0.000 1.150 240 S CA -0.938 57.301 58.200 0.065 0.000 0.850 240 S CB 1.211 64.488 63.200 0.129 0.000 1.118 240 S HN 0.456 nan 8.310 nan 0.000 0.461 241 R N 2.326 122.871 120.500 0.076 0.000 2.538 241 R HA 0.287 4.623 4.340 -0.006 0.000 0.282 241 R C -0.410 175.818 176.300 -0.120 0.000 1.009 241 R CA 0.656 56.727 56.100 -0.047 0.000 1.063 241 R CB -0.308 29.984 30.300 -0.013 0.000 0.945 241 R HN 0.623 nan 8.270 nan 0.000 0.414 242 N N 2.456 120.971 118.700 -0.307 0.000 2.238 242 N HA 0.282 5.018 4.740 -0.006 0.000 0.302 242 N C -1.899 173.326 175.510 -0.476 0.000 1.072 242 N CA -0.568 52.350 53.050 -0.220 0.000 0.792 242 N CB 0.840 39.287 38.487 -0.067 0.000 1.425 242 N HN 0.473 nan 8.380 nan 0.000 0.478 243 Y N 3.068 123.476 120.300 0.179 0.000 2.555 243 Y HA 0.363 4.909 4.550 -0.006 0.000 0.326 243 Y C -1.699 174.234 175.900 0.054 0.000 0.984 243 Y CA -1.724 56.408 58.100 0.054 0.000 1.298 243 Y CB 1.923 40.346 38.460 -0.062 0.000 1.094 243 Y HN 0.610 nan 8.280 nan 0.000 0.500 244 P HA -0.194 nan 4.420 nan 0.000 0.216 244 P C 1.085 178.425 177.300 0.066 0.000 1.150 244 P CA 1.523 64.674 63.100 0.084 0.000 0.843 244 P CB 0.343 32.071 31.700 0.047 0.000 0.787 245 L N -1.716 119.535 121.223 0.046 0.000 2.599 245 L HA 0.039 4.376 4.340 -0.006 0.000 0.230 245 L C 1.103 177.930 176.870 -0.071 0.000 1.141 245 L CA 0.383 55.213 54.840 -0.016 0.000 0.877 245 L CB -0.918 41.113 42.059 -0.047 0.000 1.009 245 L HN 0.103 nan 8.230 nan 0.000 0.447 246 E N 0.341 120.532 120.200 -0.015 0.000 3.360 246 E HA -0.406 3.940 4.350 -0.006 0.000 0.397 246 E C 1.213 177.663 176.600 -0.251 0.000 1.549 246 E CA 1.990 58.349 56.400 -0.068 0.000 1.539 246 E CB -0.708 28.992 29.700 0.001 0.000 1.621 246 E HN 0.297 nan 8.360 nan 0.000 0.465 247 K N 0.410 120.632 120.400 -0.297 0.000 2.362 247 K HA -0.001 4.315 4.320 -0.006 0.000 0.200 247 K C 1.964 178.081 176.600 -0.806 0.000 1.046 247 K CA 0.770 56.781 56.287 -0.461 0.000 0.952 247 K CB -0.069 32.261 32.500 -0.282 0.000 0.753 247 K HN 0.412 nan 8.250 nan 0.000 0.466 248 A N 1.250 123.522 122.820 -0.914 0.000 2.067 248 A HA -0.104 4.212 4.320 -0.006 0.000 0.219 248 A C 1.857 179.208 177.584 -0.387 0.000 1.158 248 A CA 1.799 53.289 52.037 -0.912 0.000 0.661 248 A CB -0.367 18.358 19.000 -0.459 0.000 0.801 248 A HN 0.380 nan 8.150 nan 0.000 0.452 249 T N -4.438 109.927 114.554 -0.314 0.000 3.182 249 T HA 0.264 4.610 4.350 -0.006 0.000 0.277 249 T C 1.302 175.841 174.700 -0.268 0.000 1.013 249 T CA 0.561 62.538 62.100 -0.204 0.000 0.900 249 T CB 0.351 69.133 68.868 -0.143 0.000 1.098 249 T HN 0.130 nan 8.240 nan 0.000 0.543 250 S N 2.053 117.520 115.700 -0.389 0.000 2.353 250 S HA -0.154 4.312 4.470 -0.006 0.000 0.222 250 S C 1.686 175.992 174.600 -0.490 0.000 1.035 250 S CA 1.739 59.579 58.200 -0.599 0.000 1.025 250 S CB -0.416 62.219 63.200 -0.942 0.000 0.902 250 S HN 0.744 nan 8.310 nan 0.000 0.440 251 H N 0.668 119.622 119.070 -0.194 0.000 2.357 251 H HA 0.115 4.667 4.556 -0.006 0.000 0.301 251 H C 2.137 177.496 175.328 0.052 0.000 1.082 251 H CA 1.092 57.106 56.048 -0.057 0.000 1.342 251 H CB -0.215 29.532 29.762 -0.025 0.000 1.389 251 H HN 0.153 nan 8.280 nan 0.000 0.511 252 L N 0.160 121.523 121.223 0.234 0.000 2.005 252 L HA -0.151 4.185 4.340 -0.006 0.000 0.207 252 L C 1.777 178.690 176.870 0.071 0.000 1.072 252 L CA 1.525 56.483 54.840 0.196 0.000 0.744 252 L CB -0.244 41.833 42.059 0.030 0.000 0.895 252 L HN 0.320 nan 8.230 nan 0.000 0.433 253 L N -1.085 120.108 121.223 -0.049 0.000 2.131 253 L HA 0.114 4.450 4.340 -0.006 0.000 0.206 253 L C 1.515 178.311 176.870 -0.123 0.000 1.087 253 L CA 0.659 55.453 54.840 -0.076 0.000 0.767 253 L CB -0.880 41.086 42.059 -0.156 0.000 0.917 253 L HN 0.535 nan 8.230 nan 0.000 0.441 254 G N -0.346 108.321 108.800 -0.221 0.000 2.498 254 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.245 254 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.245 254 G C -0.647 174.144 174.900 -0.183 0.000 1.204 254 G CA 0.095 45.073 45.100 -0.203 0.000 0.933 254 G HN 0.432 nan 8.290 nan 0.000 0.574 255 Y N -3.051 117.161 120.300 -0.147 0.000 2.750 255 Y HA 0.731 5.277 4.550 -0.006 0.000 0.335 255 Y C -0.119 175.832 175.900 0.085 0.000 1.252 255 Y CA -0.708 57.382 58.100 -0.018 0.000 1.064 255 Y CB 0.711 39.123 38.460 -0.081 0.000 1.321 255 Y HN 1.754 nan 8.280 nan 0.000 0.451 256 V N -0.788 119.315 119.914 0.315 0.000 3.046 256 V HA 1.125 5.242 4.120 -0.006 0.000 0.316 256 V C -0.232 176.016 176.094 0.257 0.000 1.104 256 V CA -0.195 62.224 62.300 0.199 0.000 1.006 256 V CB 1.251 33.195 31.823 0.201 0.000 1.058 256 V HN 1.794 nan 8.190 nan 0.000 0.440 257 G N 0.986 109.891 108.800 0.174 0.000 2.559 257 G HA2 0.659 4.615 3.960 -0.006 0.000 0.291 257 G HA3 0.659 4.615 3.960 -0.006 0.000 0.291 257 G C -3.588 171.378 174.900 0.110 0.000 1.424 257 G CA -1.206 43.995 45.100 0.169 0.000 0.786 257 G HN 0.655 nan 8.290 nan 0.000 0.485 258 P HA 0.276 nan 4.420 nan 0.000 0.271 258 P C 0.349 177.653 177.300 0.007 0.000 1.216 258 P CA -0.327 62.810 63.100 0.062 0.000 0.776 258 P CB 0.993 32.733 31.700 0.067 0.000 0.881 259 I N 2.980 123.537 120.570 -0.021 0.000 2.938 259 I HA 0.100 4.266 4.170 -0.006 0.000 0.285 259 I C 0.254 176.313 176.117 -0.097 0.000 1.182 259 I CA 0.126 61.355 61.300 -0.118 0.000 1.388 259 I CB 0.553 38.475 38.000 -0.130 0.000 1.390 259 I HN 0.519 nan 8.210 nan 0.000 0.600 260 N N 2.232 120.844 118.700 -0.147 0.000 2.571 260 N HA 0.320 5.056 4.740 -0.006 0.000 0.273 260 N C -0.097 175.354 175.510 -0.099 0.000 1.340 260 N CA -0.665 52.329 53.050 -0.094 0.000 0.789 260 N CB 1.362 39.802 38.487 -0.077 0.000 1.514 260 N HN 0.449 nan 8.380 nan 0.000 0.499 261 S N 0.068 115.733 115.700 -0.058 0.000 2.378 261 S HA -0.259 4.207 4.470 -0.006 0.000 0.229 261 S C 1.089 175.659 174.600 -0.051 0.000 1.052 261 S CA 2.146 60.320 58.200 -0.043 0.000 1.084 261 S CB -0.607 62.577 63.200 -0.025 0.000 0.950 261 S HN 0.772 nan 8.310 nan 0.000 0.440 262 E N 1.109 121.276 120.200 -0.055 0.000 2.153 262 E HA -0.125 4.221 4.350 -0.006 0.000 0.194 262 E C 1.973 178.533 176.600 -0.067 0.000 0.988 262 E CA 1.034 57.405 56.400 -0.048 0.000 0.811 262 E CB -0.214 29.460 29.700 -0.043 0.000 0.746 262 E HN 0.601 nan 8.360 nan 0.000 0.466 263 E N 0.202 120.321 120.200 -0.135 0.000 2.107 263 E HA -0.065 4.281 4.350 -0.006 0.000 0.191 263 E C 1.688 178.183 176.600 -0.175 0.000 0.982 263 E CA 0.533 56.782 56.400 -0.251 0.000 0.809 263 E CB -0.038 29.346 29.700 -0.527 0.000 0.756 263 E HN 0.248 nan 8.360 nan 0.000 0.459 264 L N 0.839 121.992 121.223 -0.116 0.000 2.551 264 L HA -0.088 4.248 4.340 -0.006 0.000 0.228 264 L C 1.636 178.518 176.870 0.019 0.000 1.153 264 L CA 0.481 55.306 54.840 -0.024 0.000 0.851 264 L CB -0.056 41.995 42.059 -0.014 0.000 0.959 264 L HN -0.047 nan 8.230 nan 0.000 0.451 265 K N -0.227 120.178 120.400 0.008 0.000 2.393 265 K HA 0.155 4.471 4.320 -0.006 0.000 0.193 265 K C 0.412 177.028 176.600 0.028 0.000 1.026 265 K CA 0.268 56.564 56.287 0.015 0.000 1.064 265 K CB 0.092 32.593 32.500 0.002 0.000 0.833 265 K HN 0.412 nan 8.250 nan 0.000 0.521 266 Q N 0.886 120.720 119.800 0.057 0.000 2.260 266 Q HA 0.177 4.513 4.340 -0.006 0.000 0.242 266 Q C 0.837 176.859 176.000 0.036 0.000 0.932 266 Q CA -0.589 55.249 55.803 0.059 0.000 0.891 266 Q CB 1.040 29.846 28.738 0.114 0.000 1.222 266 Q HN -0.220 nan 8.270 nan 0.000 0.453 267 K N 2.023 122.416 120.400 -0.012 0.000 1.987 267 K HA -0.259 4.057 4.320 -0.006 0.000 0.216 267 K C 1.710 178.254 176.600 -0.093 0.000 1.051 267 K CA 2.245 58.510 56.287 -0.037 0.000 0.942 267 K CB -0.558 31.913 32.500 -0.048 0.000 0.722 267 K HN 0.843 nan 8.250 nan 0.000 0.444 268 E N 0.149 120.229 120.200 -0.199 0.000 2.236 268 E HA -0.247 4.099 4.350 -0.006 0.000 0.205 268 E C 1.104 177.320 176.600 -0.640 0.000 1.028 268 E CA 1.739 57.879 56.400 -0.433 0.000 0.827 268 E CB -0.620 28.703 29.700 -0.629 0.000 0.735 268 E HN 0.512 nan 8.360 nan 0.000 0.470 269 Y N 1.331 121.480 120.300 -0.252 0.000 2.571 269 Y HA 0.262 4.808 4.550 -0.007 0.000 0.275 269 Y C 0.346 176.232 175.900 -0.022 0.000 1.179 269 Y CA -0.493 57.354 58.100 -0.421 0.000 1.242 269 Y CB 0.387 38.547 38.460 -0.500 0.000 1.126 269 Y HN -0.206 nan 8.280 nan 0.000 0.524 270 K N 0.362 120.829 120.400 0.112 0.000 2.489 270 K HA 0.131 4.447 4.320 -0.006 0.000 0.278 270 K C 1.216 177.949 176.600 0.221 0.000 1.000 270 K CA 1.086 57.454 56.287 0.135 0.000 1.012 270 K CB 0.416 32.958 32.500 0.070 0.000 0.903 270 K HN 0.563 nan 8.250 nan 0.000 0.485 271 G N 2.054 110.958 108.800 0.173 0.000 2.212 271 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.266 271 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.266 271 G C -0.242 174.753 174.900 0.158 0.000 0.978 271 G CA 0.024 45.206 45.100 0.136 0.000 0.632 271 G HN 0.539 nan 8.290 nan 0.000 0.537 272 Y N 1.110 121.448 120.300 0.064 0.000 2.411 272 Y HA 0.519 5.066 4.550 -0.006 0.000 0.333 272 Y C 1.235 177.159 175.900 0.040 0.000 1.186 272 Y CA 0.014 58.157 58.100 0.072 0.000 1.381 272 Y CB 0.622 39.173 38.460 0.151 0.000 1.273 272 Y HN 0.109 nan 8.280 nan 0.000 0.546 273 K N 1.373 121.828 120.400 0.091 0.000 2.187 273 K HA -0.042 4.274 4.320 -0.006 0.000 0.247 273 K C 1.058 177.707 176.600 0.082 0.000 1.019 273 K CA 0.079 56.400 56.287 0.056 0.000 0.893 273 K CB 0.254 32.756 32.500 0.002 0.000 1.025 273 K HN 0.619 nan 8.250 nan 0.000 0.500 274 D N 0.828 121.257 120.400 0.049 0.000 2.117 274 D HA -0.133 4.503 4.640 -0.006 0.000 0.198 274 D C -0.081 176.242 176.300 0.039 0.000 0.982 274 D CA 1.342 55.366 54.000 0.040 0.000 0.828 274 D CB 0.097 40.914 40.800 0.028 0.000 0.967 274 D HN 0.629 nan 8.370 nan 0.000 0.464 275 D N -0.524 119.899 120.400 0.038 0.000 2.738 275 D HA 0.362 4.999 4.640 -0.006 0.000 0.246 275 D C -0.171 176.157 176.300 0.046 0.000 1.270 275 D CA -0.501 53.524 54.000 0.041 0.000 0.833 275 D CB 0.299 41.122 40.800 0.038 0.000 1.040 275 D HN 0.061 nan 8.370 nan 0.000 0.487 276 A N 0.073 122.929 122.820 0.060 0.000 2.386 276 A HA 0.494 4.810 4.320 -0.006 0.000 0.248 276 A C 0.049 177.690 177.584 0.096 0.000 1.082 276 A CA -0.576 51.502 52.037 0.070 0.000 0.789 276 A CB 0.795 19.879 19.000 0.140 0.000 1.025 276 A HN 0.217 nan 8.150 nan 0.000 0.490 277 V N 3.484 123.463 119.914 0.109 0.000 2.350 277 V HA 0.443 4.559 4.120 -0.006 0.000 0.276 277 V C 0.137 176.338 176.094 0.179 0.000 1.028 277 V CA -0.016 62.369 62.300 0.143 0.000 0.860 277 V CB 0.346 32.272 31.823 0.172 0.000 0.990 277 V HN 0.751 nan 8.190 nan 0.000 0.453 278 I N 1.699 122.365 120.570 0.160 0.000 3.002 278 I HA 0.935 5.101 4.170 -0.006 0.000 0.310 278 I C 0.579 176.769 176.117 0.122 0.000 1.087 278 I CA -0.968 60.449 61.300 0.195 0.000 1.017 278 I CB 2.090 40.221 38.000 0.219 0.000 1.226 278 I HN 0.595 nan 8.210 nan 0.000 0.443 279 G N 2.460 111.335 108.800 0.125 0.000 2.380 279 G HA2 0.186 4.142 3.960 -0.006 0.000 0.242 279 G HA3 0.186 4.142 3.960 -0.006 0.000 0.242 279 G C 0.283 175.140 174.900 -0.072 0.000 1.298 279 G CA -0.401 44.713 45.100 0.024 0.000 0.878 279 G HN 0.718 nan 8.290 nan 0.000 0.542 280 K N 0.795 121.029 120.400 -0.276 0.000 2.348 280 K HA 0.205 4.521 4.320 -0.006 0.000 0.194 280 K C 0.872 177.210 176.600 -0.436 0.000 1.052 280 K CA 0.698 56.757 56.287 -0.381 0.000 1.004 280 K CB 0.681 32.841 32.500 -0.566 0.000 0.873 280 K HN 0.514 nan 8.250 nan 0.000 0.523 281 K N -1.291 118.816 120.400 -0.488 0.000 2.578 281 K HA 0.393 4.709 4.320 -0.006 0.000 0.287 281 K C -0.274 176.202 176.600 -0.207 0.000 1.010 281 K CA -0.103 55.986 56.287 -0.330 0.000 0.889 281 K CB 2.171 34.451 32.500 -0.367 0.000 1.514 281 K HN 0.120 nan 8.250 nan 0.000 0.424 282 G N 0.767 109.499 108.800 -0.113 0.000 2.578 282 G HA2 -0.324 3.632 3.960 -0.006 0.000 0.275 282 G HA3 -0.324 3.632 3.960 -0.006 0.000 0.275 282 G C 0.683 175.594 174.900 0.019 0.000 1.271 282 G CA 0.310 45.404 45.100 -0.009 0.000 0.941 282 G HN 0.494 nan 8.290 nan 0.000 0.564 283 L N 0.353 121.641 121.223 0.109 0.000 2.131 283 L HA -0.074 4.262 4.340 -0.006 0.000 0.210 283 L C 2.975 179.926 176.870 0.134 0.000 1.092 283 L CA 1.905 56.851 54.840 0.176 0.000 0.759 283 L CB -0.522 41.678 42.059 0.236 0.000 0.903 283 L HN 0.602 nan 8.230 nan 0.000 0.435 284 E N 0.397 120.648 120.200 0.085 0.000 2.085 284 E HA -0.277 4.069 4.350 -0.006 0.000 0.194 284 E C 2.081 178.716 176.600 0.058 0.000 0.994 284 E CA 1.396 57.853 56.400 0.095 0.000 0.801 284 E CB -0.045 29.705 29.700 0.082 0.000 0.743 284 E HN 0.466 nan 8.360 nan 0.000 0.453 285 K N 0.510 120.900 120.400 -0.018 0.000 2.067 285 K HA -0.078 4.238 4.320 -0.006 0.000 0.203 285 K C 2.284 178.820 176.600 -0.106 0.000 1.048 285 K CA 0.310 56.571 56.287 -0.043 0.000 0.954 285 K CB -0.090 32.356 32.500 -0.090 0.000 0.737 285 K HN -0.025 nan 8.250 nan 0.000 0.444 286 L N 0.645 121.761 121.223 -0.179 0.000 2.079 286 L HA -0.148 4.188 4.340 -0.006 0.000 0.210 286 L C 0.685 177.202 176.870 -0.587 0.000 1.081 286 L CA 1.777 56.368 54.840 -0.416 0.000 0.752 286 L CB -0.168 41.583 42.059 -0.512 0.000 0.896 286 L HN 0.248 nan 8.230 nan 0.000 0.433 287 Y N -1.487 118.822 120.300 0.016 0.000 2.736 287 Y HA 0.139 4.685 4.550 -0.006 0.000 0.293 287 Y C 1.390 177.323 175.900 0.055 0.000 1.062 287 Y CA -0.293 57.825 58.100 0.031 0.000 1.247 287 Y CB 0.086 38.572 38.460 0.042 0.000 1.200 287 Y HN 0.183 nan 8.280 nan 0.000 0.552 288 D N 0.905 121.383 120.400 0.131 0.000 2.104 288 D HA -0.194 4.442 4.640 -0.006 0.000 0.194 288 D C 1.841 178.262 176.300 0.203 0.000 0.994 288 D CA 1.791 55.898 54.000 0.177 0.000 0.830 288 D CB 0.395 41.308 40.800 0.189 0.000 0.959 288 D HN 0.217 nan 8.370 nan 0.000 0.452 289 K N 0.014 120.526 120.400 0.187 0.000 2.044 289 K HA -0.176 4.141 4.320 -0.006 0.000 0.210 289 K C 2.201 178.870 176.600 0.116 0.000 1.049 289 K CA 1.270 57.651 56.287 0.156 0.000 0.927 289 K CB -0.077 32.499 32.500 0.127 0.000 0.713 289 K HN 0.154 nan 8.250 nan 0.000 0.443 290 K N 0.654 121.138 120.400 0.140 0.000 2.147 290 K HA -0.093 4.223 4.320 -0.006 0.000 0.205 290 K C 1.844 178.501 176.600 0.095 0.000 1.049 290 K CA 0.996 57.347 56.287 0.106 0.000 0.936 290 K CB -0.031 32.533 32.500 0.107 0.000 0.722 290 K HN 0.124 nan 8.250 nan 0.000 0.446 291 L N 0.677 121.976 121.223 0.126 0.000 2.567 291 L HA 0.016 4.352 4.340 -0.006 0.000 0.225 291 L C 0.815 177.780 176.870 0.158 0.000 1.119 291 L CA -0.111 54.803 54.840 0.123 0.000 0.871 291 L CB -0.008 42.133 42.059 0.137 0.000 1.036 291 L HN 0.115 nan 8.230 nan 0.000 0.459 292 Q N 0.932 120.817 119.800 0.142 0.000 2.474 292 Q HA 0.118 4.454 4.340 -0.006 0.000 0.256 292 Q C -0.490 175.600 176.000 0.150 0.000 1.048 292 Q CA 0.559 56.438 55.803 0.127 0.000 0.922 292 Q CB 0.921 29.640 28.738 -0.031 0.000 1.288 292 Q HN 0.464 nan 8.270 nan 0.000 0.484 293 H N -2.370 116.689 119.070 -0.018 0.000 2.990 293 H HA 0.712 5.264 4.556 -0.006 0.000 0.343 293 H C -1.288 174.026 175.328 -0.024 0.000 1.270 293 H CA -1.017 55.022 56.048 -0.016 0.000 1.118 293 H CB 1.785 31.548 29.762 0.000 0.000 1.861 293 H HN 0.494 nan 8.280 nan 0.000 0.544 294 E N 0.910 121.097 120.200 -0.022 0.000 2.291 294 E HA 0.189 4.535 4.350 -0.006 0.000 0.276 294 E C -1.323 175.294 176.600 0.029 0.000 0.896 294 E CA -0.943 55.418 56.400 -0.065 0.000 0.774 294 E CB 1.791 31.454 29.700 -0.063 0.000 1.227 294 E HN 0.612 nan 8.360 nan 0.000 0.413 295 D N 1.821 122.249 120.400 0.046 0.000 2.382 295 D HA 0.287 4.923 4.640 -0.006 0.000 0.240 295 D C 0.239 176.578 176.300 0.065 0.000 1.146 295 D CA 0.483 54.531 54.000 0.080 0.000 0.897 295 D CB 1.294 42.152 40.800 0.097 0.000 1.197 295 D HN 0.495 nan 8.370 nan 0.000 0.432 296 G N -0.271 108.557 108.800 0.046 0.000 2.753 296 G HA2 0.689 4.646 3.960 -0.006 0.000 0.285 296 G HA3 0.689 4.646 3.960 -0.006 0.000 0.285 296 G C -1.351 173.596 174.900 0.079 0.000 1.344 296 G CA -0.643 44.434 45.100 -0.039 0.000 1.050 296 G HN 0.569 nan 8.290 nan 0.000 0.532 297 Y N -2.967 117.365 120.300 0.053 0.000 2.677 297 Y HA 0.814 5.360 4.550 -0.007 0.000 0.334 297 Y C -0.871 175.046 175.900 0.030 0.000 1.196 297 Y CA -1.524 56.608 58.100 0.053 0.000 1.059 297 Y CB 1.529 40.056 38.460 0.113 0.000 1.315 297 Y HN 0.710 nan 8.280 nan 0.000 0.455 298 R N 1.363 122.029 120.500 0.276 0.000 2.651 298 R HA 0.792 5.128 4.340 -0.006 0.000 0.278 298 R C -2.445 173.906 176.300 0.085 0.000 1.010 298 R CA -0.881 55.312 56.100 0.155 0.000 0.896 298 R CB 2.578 32.919 30.300 0.069 0.000 1.211 298 R HN 0.716 nan 8.270 nan 0.000 0.456 299 V N 3.431 123.374 119.914 0.049 0.000 2.409 299 V HA 0.535 4.651 4.120 -0.006 0.000 0.291 299 V C -0.199 175.897 176.094 0.003 0.000 1.020 299 V CA -0.475 61.801 62.300 -0.040 0.000 0.848 299 V CB 1.563 33.327 31.823 -0.097 0.000 0.990 299 V HN 1.000 nan 8.190 nan 0.000 0.430 300 T N 2.275 116.834 114.554 0.009 0.000 2.887 300 T HA 0.764 5.111 4.350 -0.006 0.000 0.292 300 T C -0.719 173.969 174.700 -0.020 0.000 1.087 300 T CA -0.760 61.341 62.100 0.002 0.000 1.009 300 T CB 2.014 70.872 68.868 -0.017 0.000 1.203 300 T HN 0.286 nan 8.240 nan 0.000 0.518 301 I N 1.565 122.122 120.570 -0.020 0.000 2.339 301 I HA 0.559 4.726 4.170 -0.006 0.000 0.290 301 I C -0.882 175.156 176.117 -0.133 0.000 0.994 301 I CA -1.073 60.206 61.300 -0.034 0.000 1.191 301 I CB 1.774 39.815 38.000 0.067 0.000 1.343 301 I HN 0.390 nan 8.210 nan 0.000 0.458 302 V N 5.073 124.844 119.914 -0.240 0.000 2.656 302 V HA 0.267 4.384 4.120 -0.006 0.000 0.307 302 V C -0.283 175.680 176.094 -0.218 0.000 1.051 302 V CA -0.951 61.152 62.300 -0.329 0.000 0.893 302 V CB 2.175 33.531 31.823 -0.779 0.000 0.999 302 V HN 0.596 nan 8.190 nan 0.000 0.426 303 D N 2.885 123.188 120.400 -0.162 0.000 2.458 303 D HA 0.075 4.711 4.640 -0.006 0.000 0.243 303 D C -0.323 175.924 176.300 -0.087 0.000 1.146 303 D CA 0.059 53.993 54.000 -0.110 0.000 0.877 303 D CB 0.963 41.708 40.800 -0.092 0.000 1.176 303 D HN 0.496 nan 8.370 nan 0.000 0.461 304 D N 2.300 122.663 120.400 -0.061 0.000 2.472 304 D HA -0.028 4.608 4.640 -0.006 0.000 0.237 304 D C 1.333 177.622 176.300 -0.018 0.000 1.141 304 D CA 0.274 54.258 54.000 -0.026 0.000 0.875 304 D CB 0.546 41.333 40.800 -0.023 0.000 1.192 304 D HN 0.363 nan 8.370 nan 0.000 0.450 305 N N 0.413 119.114 118.700 0.002 0.000 1.961 305 N HA -0.302 4.435 4.740 -0.006 0.000 0.215 305 N C 1.386 176.893 175.510 -0.004 0.000 0.579 305 N CA 2.165 55.216 53.050 0.001 0.000 4.210 305 N CB -1.386 37.097 38.487 -0.006 0.000 0.734 305 N HN 0.497 nan 8.380 nan 0.000 0.239 306 S N 1.008 116.697 115.700 -0.018 0.000 2.447 306 S HA -0.012 4.454 4.470 -0.006 0.000 0.233 306 S C 0.818 175.402 174.600 -0.026 0.000 1.006 306 S CA 1.338 59.524 58.200 -0.024 0.000 0.957 306 S CB -0.148 63.031 63.200 -0.035 0.000 0.773 306 S HN 0.457 nan 8.310 nan 0.000 0.507 307 N N 1.430 120.110 118.700 -0.032 0.000 2.714 307 N HA -0.123 4.613 4.740 -0.006 0.000 0.250 307 N C -0.933 174.537 175.510 -0.066 0.000 1.117 307 N CA 1.216 54.244 53.050 -0.038 0.000 0.719 307 N CB -1.782 36.718 38.487 0.021 0.000 1.081 307 N HN 0.549 nan 8.380 nan 0.000 0.557 308 T N 1.030 115.536 114.554 -0.080 0.000 2.913 308 T HA 0.409 4.756 4.350 -0.006 0.000 0.297 308 T C 1.051 175.681 174.700 -0.117 0.000 1.029 308 T CA -0.161 61.889 62.100 -0.083 0.000 1.104 308 T CB 1.514 70.334 68.868 -0.079 0.000 0.964 308 T HN 0.079 nan 8.240 nan 0.000 0.532 309 I N 2.504 123.010 120.570 -0.106 0.000 2.301 309 I HA 0.268 4.434 4.170 -0.006 0.000 0.292 309 I C 1.250 177.276 176.117 -0.151 0.000 1.046 309 I CA -0.498 60.730 61.300 -0.120 0.000 1.282 309 I CB 1.096 39.048 38.000 -0.081 0.000 1.409 309 I HN 0.811 nan 8.210 nan 0.000 0.484 310 A N 6.258 128.964 122.820 -0.191 0.000 1.935 310 A HA 0.086 4.402 4.320 -0.006 0.000 0.214 310 A C 0.733 177.982 177.584 -0.558 0.000 1.178 310 A CA 1.138 52.971 52.037 -0.341 0.000 0.640 310 A CB 0.088 18.915 19.000 -0.289 0.000 0.825 310 A HN 0.696 nan 8.150 nan 0.000 0.447 311 H N -1.955 117.077 119.070 -0.064 0.000 3.046 311 H HA 0.338 4.891 4.556 -0.005 0.000 0.363 311 H C -1.448 173.852 175.328 -0.047 0.000 1.203 311 H CA -0.460 55.558 56.048 -0.051 0.000 1.169 311 H CB 1.242 30.973 29.762 -0.052 0.000 1.851 311 H HN 0.013 nan 8.280 nan 0.000 0.546 312 T N 3.494 118.107 114.554 0.099 0.000 2.788 312 T HA 0.268 4.614 4.350 -0.006 0.000 0.296 312 T C 1.714 176.441 174.700 0.044 0.000 1.009 312 T CA -0.500 61.628 62.100 0.048 0.000 0.949 312 T CB 0.591 69.475 68.868 0.027 0.000 0.946 312 T HN 0.341 nan 8.240 nan 0.000 0.453 313 L N 2.996 124.237 121.223 0.029 0.000 2.162 313 L HA 0.405 4.742 4.340 -0.006 0.000 0.205 313 L C 0.436 177.324 176.870 0.030 0.000 1.086 313 L CA 0.884 55.730 54.840 0.010 0.000 0.778 313 L CB 0.002 42.057 42.059 -0.007 0.000 0.928 313 L HN 0.494 nan 8.230 nan 0.000 0.446 314 I N -0.673 119.929 120.570 0.053 0.000 2.722 314 I HA 0.296 4.462 4.170 -0.006 0.000 0.295 314 I C -0.926 175.246 176.117 0.091 0.000 1.161 314 I CA -0.479 60.876 61.300 0.092 0.000 1.032 314 I CB 2.861 40.963 38.000 0.171 0.000 1.244 314 I HN -0.064 nan 8.210 nan 0.000 0.421 315 E N 5.762 125.985 120.200 0.037 0.000 2.287 315 E HA 0.312 4.658 4.350 -0.006 0.000 0.274 315 E C -1.589 174.913 176.600 -0.162 0.000 0.896 315 E CA -0.813 55.564 56.400 -0.039 0.000 0.788 315 E CB 2.086 31.770 29.700 -0.026 0.000 1.244 315 E HN 0.523 nan 8.360 nan 0.000 0.408 316 K N 4.803 124.962 120.400 -0.401 0.000 2.367 316 K HA 0.307 4.623 4.320 -0.006 0.000 0.263 316 K C -0.686 175.730 176.600 -0.306 0.000 1.000 316 K CA -0.643 55.364 56.287 -0.467 0.000 0.891 316 K CB 0.839 32.761 32.500 -0.964 0.000 1.117 316 K HN 0.398 nan 8.250 nan 0.000 0.443 317 K N 3.245 123.545 120.400 -0.167 0.000 2.469 317 K HA -0.061 4.256 4.320 -0.006 0.000 0.274 317 K C 0.049 176.596 176.600 -0.088 0.000 0.983 317 K CA 0.365 56.591 56.287 -0.101 0.000 0.974 317 K CB 0.472 32.933 32.500 -0.064 0.000 0.913 317 K HN 0.567 nan 8.250 nan 0.000 0.493 318 K N 1.788 122.159 120.400 -0.048 0.000 2.168 318 K HA 0.156 4.472 4.320 -0.006 0.000 0.258 318 K C -0.632 175.964 176.600 -0.006 0.000 1.010 318 K CA -0.342 55.935 56.287 -0.016 0.000 0.929 318 K CB 0.799 33.305 32.500 0.011 0.000 0.998 318 K HN 0.271 nan 8.250 nan 0.000 0.479 319 K N 2.392 122.801 120.400 0.015 0.000 2.473 319 K HA 0.165 4.481 4.320 -0.006 0.000 0.246 319 K C -1.222 175.417 176.600 0.065 0.000 1.011 319 K CA -0.719 55.581 56.287 0.022 0.000 0.984 319 K CB 1.127 33.630 32.500 0.004 0.000 1.250 319 K HN 0.574 nan 8.250 nan 0.000 0.454 320 D N 1.370 121.798 120.400 0.047 0.000 2.372 320 D HA 0.071 4.707 4.640 -0.006 0.000 0.243 320 D C 0.622 176.958 176.300 0.061 0.000 1.121 320 D CA 0.317 54.346 54.000 0.048 0.000 0.898 320 D CB 1.177 41.981 40.800 0.006 0.000 1.202 320 D HN 0.563 nan 8.370 nan 0.000 0.428 321 G N 1.776 110.617 108.800 0.068 0.000 2.544 321 G HA2 0.133 4.089 3.960 -0.006 0.000 0.242 321 G HA3 0.133 4.089 3.960 -0.006 0.000 0.242 321 G C 0.120 175.037 174.900 0.029 0.000 1.247 321 G CA -0.437 44.707 45.100 0.072 0.000 0.840 321 G HN 0.205 nan 8.290 nan 0.000 0.578 322 K N 1.344 121.764 120.400 0.033 0.000 2.174 322 K HA 0.221 4.537 4.320 -0.006 0.000 0.275 322 K C -0.334 176.273 176.600 0.013 0.000 1.015 322 K CA -0.556 55.740 56.287 0.016 0.000 0.933 322 K CB 1.413 33.923 32.500 0.016 0.000 1.025 322 K HN 0.432 nan 8.250 nan 0.000 0.463 323 D N 1.657 122.057 120.400 0.001 0.000 2.339 323 D HA 0.266 4.902 4.640 -0.006 0.000 0.245 323 D C 0.197 176.492 176.300 -0.009 0.000 1.115 323 D CA -0.000 53.998 54.000 -0.003 0.000 0.917 323 D CB 0.941 41.735 40.800 -0.010 0.000 1.192 323 D HN 0.281 nan 8.370 nan 0.000 0.428 324 I N 1.249 121.813 120.570 -0.010 0.000 2.436 324 I HA 0.142 4.308 4.170 -0.006 0.000 0.289 324 I C -0.133 175.965 176.117 -0.032 0.000 1.010 324 I CA -0.654 60.625 61.300 -0.035 0.000 1.098 324 I CB 1.922 39.894 38.000 -0.046 0.000 1.266 324 I HN 0.111 nan 8.210 nan 0.000 0.434 325 Q N 6.908 126.683 119.800 -0.041 0.000 2.271 325 Q HA 0.609 4.946 4.340 -0.006 0.000 0.258 325 Q C -1.553 174.424 176.000 -0.039 0.000 0.936 325 Q CA -0.613 55.170 55.803 -0.032 0.000 0.909 325 Q CB 1.603 30.325 28.738 -0.027 0.000 1.253 325 Q HN 0.597 nan 8.270 nan 0.000 0.440 326 L N 2.065 123.268 121.223 -0.032 0.000 2.387 326 L HA 0.393 4.729 4.340 -0.006 0.000 0.266 326 L C 1.472 178.317 176.870 -0.043 0.000 1.059 326 L CA -0.556 54.262 54.840 -0.037 0.000 0.801 326 L CB 1.403 43.442 42.059 -0.034 0.000 1.223 326 L HN 0.852 nan 8.230 nan 0.000 0.456 327 T N -2.643 111.876 114.554 -0.058 0.000 3.085 327 T HA 0.111 4.457 4.350 -0.006 0.000 0.263 327 T C 0.928 175.585 174.700 -0.072 0.000 1.127 327 T CA -0.084 61.968 62.100 -0.080 0.000 1.103 327 T CB -0.123 68.657 68.868 -0.146 0.000 0.921 327 T HN 0.165 nan 8.240 nan 0.000 0.510 328 I N 3.245 123.775 120.570 -0.066 0.000 2.775 328 I HA 0.114 4.280 4.170 -0.006 0.000 0.290 328 I C 0.255 176.352 176.117 -0.033 0.000 1.203 328 I CA 0.024 61.288 61.300 -0.060 0.000 1.433 328 I CB -0.037 37.922 38.000 -0.069 0.000 1.354 328 I HN 0.275 nan 8.210 nan 0.000 0.579 329 D N 5.243 125.636 120.400 -0.012 0.000 2.427 329 D HA 0.410 5.047 4.640 -0.006 0.000 0.226 329 D C 0.788 177.094 176.300 0.011 0.000 1.076 329 D CA -0.460 53.554 54.000 0.023 0.000 0.849 329 D CB 1.650 42.510 40.800 0.101 0.000 1.052 329 D HN 0.586 nan 8.370 nan 0.000 0.515 330 A N 4.815 127.638 122.820 0.005 0.000 2.032 330 A HA -0.224 4.092 4.320 -0.006 0.000 0.221 330 A C 1.906 179.493 177.584 0.006 0.000 1.165 330 A CA 1.387 53.424 52.037 -0.000 0.000 0.645 330 A CB -0.248 18.754 19.000 0.002 0.000 0.807 330 A HN 0.646 nan 8.150 nan 0.000 0.453 331 K N -0.540 119.876 120.400 0.026 0.000 2.025 331 K HA -0.063 4.253 4.320 -0.006 0.000 0.207 331 K C 1.849 178.432 176.600 -0.027 0.000 1.049 331 K CA 1.474 57.773 56.287 0.021 0.000 0.933 331 K CB -0.428 32.115 32.500 0.071 0.000 0.714 331 K HN 0.329 nan 8.250 nan 0.000 0.438 332 V N 1.526 121.411 119.914 -0.049 0.000 2.358 332 V HA -0.247 3.869 4.120 -0.006 0.000 0.246 332 V C 2.496 178.545 176.094 -0.075 0.000 1.047 332 V CA 1.818 64.046 62.300 -0.120 0.000 1.035 332 V CB -0.534 31.210 31.823 -0.132 0.000 0.658 332 V HN 0.301 nan 8.190 nan 0.000 0.452 333 Q N 0.669 120.442 119.800 -0.046 0.000 2.061 333 Q HA -0.225 4.111 4.340 -0.006 0.000 0.204 333 Q C 2.208 178.218 176.000 0.017 0.000 0.984 333 Q CA 1.987 57.771 55.803 -0.031 0.000 0.846 333 Q CB -0.250 28.462 28.738 -0.043 0.000 0.902 333 Q HN 0.575 nan 8.270 nan 0.000 0.421 334 K N -0.680 119.731 120.400 0.018 0.000 2.057 334 K HA -0.088 4.228 4.320 -0.006 0.000 0.206 334 K C 2.376 179.015 176.600 0.065 0.000 1.050 334 K CA 1.237 57.561 56.287 0.061 0.000 0.935 334 K CB -0.290 32.233 32.500 0.039 0.000 0.715 334 K HN 0.128 nan 8.250 nan 0.000 0.439 335 S N 1.077 116.777 115.700 -0.000 0.000 2.368 335 S HA -0.050 4.416 4.470 -0.006 0.000 0.224 335 S C 1.968 176.535 174.600 -0.054 0.000 1.029 335 S CA 0.699 58.877 58.200 -0.036 0.000 0.988 335 S CB -0.123 63.029 63.200 -0.081 0.000 0.838 335 S HN 0.163 nan 8.310 nan 0.000 0.462 336 I N 0.241 120.777 120.570 -0.057 0.000 2.142 336 I HA -0.172 3.994 4.170 -0.006 0.000 0.240 336 I C 2.287 178.387 176.117 -0.028 0.000 1.078 336 I CA 1.796 63.057 61.300 -0.065 0.000 1.343 336 I CB -0.612 37.351 38.000 -0.062 0.000 1.046 336 I HN 0.411 nan 8.210 nan 0.000 0.405 337 Y N 2.568 122.834 120.300 -0.057 0.000 2.081 337 Y HA -0.332 4.214 4.550 -0.006 0.000 0.280 337 Y C 2.432 178.316 175.900 -0.027 0.000 1.163 337 Y CA 1.907 59.986 58.100 -0.034 0.000 1.135 337 Y CB -0.571 37.873 38.460 -0.026 0.000 0.970 337 Y HN 0.191 nan 8.280 nan 0.000 0.498 338 N N 0.584 119.210 118.700 -0.123 0.000 2.137 338 N HA -0.203 4.533 4.740 -0.006 0.000 0.190 338 N C 1.040 176.421 175.510 -0.215 0.000 1.017 338 N CA 1.591 54.533 53.050 -0.179 0.000 0.859 338 N CB -0.554 37.925 38.487 -0.012 0.000 1.002 338 N HN 0.511 nan 8.380 nan 0.000 0.428 339 N N -0.180 118.416 118.700 -0.173 0.000 2.398 339 N HA 0.134 4.871 4.740 -0.006 0.000 0.188 339 N C 0.706 176.112 175.510 -0.172 0.000 1.122 339 N CA 0.245 53.200 53.050 -0.159 0.000 0.866 339 N CB 0.382 38.780 38.487 -0.149 0.000 0.970 339 N HN 0.352 nan 8.380 nan 0.000 0.462 340 M N -0.391 119.078 119.600 -0.219 0.000 2.268 340 M HA 0.067 4.544 4.480 -0.006 0.000 0.355 340 M C 1.583 177.757 176.300 -0.210 0.000 0.938 340 M CA -0.038 55.167 55.300 -0.157 0.000 1.025 340 M CB 0.727 33.259 32.600 -0.113 0.000 1.773 340 M HN -0.036 nan 8.290 nan 0.000 0.613 341 K N 0.593 120.732 120.400 -0.436 0.000 2.127 341 K HA -0.164 4.152 4.320 -0.006 0.000 0.208 341 K C 0.784 177.295 176.600 -0.149 0.000 1.047 341 K CA 1.806 57.800 56.287 -0.489 0.000 0.927 341 K CB -0.455 31.629 32.500 -0.694 0.000 0.716 341 K HN 0.332 nan 8.250 nan 0.000 0.450 342 N N 1.106 119.757 118.700 -0.083 0.000 2.398 342 N HA 0.022 4.758 4.740 -0.006 0.000 0.188 342 N C -0.505 175.018 175.510 0.021 0.000 1.122 342 N CA 0.405 53.449 53.050 -0.010 0.000 0.866 342 N CB 0.191 38.679 38.487 0.001 0.000 0.970 342 N HN 0.337 nan 8.380 nan 0.000 0.462 343 D N 0.188 120.605 120.400 0.028 0.000 2.181 343 D HA 0.039 4.675 4.640 -0.006 0.000 0.248 343 D C -0.455 175.895 176.300 0.083 0.000 1.020 343 D CA -0.425 53.617 54.000 0.070 0.000 0.891 343 D CB 1.504 42.374 40.800 0.118 0.000 1.187 343 D HN 0.033 nan 8.370 nan 0.000 0.443 344 Y N 1.065 121.350 120.300 -0.024 0.000 2.393 344 Y HA 0.425 4.972 4.550 -0.006 0.000 0.338 344 Y C 0.335 176.201 175.900 -0.056 0.000 1.029 344 Y CA 0.174 58.254 58.100 -0.034 0.000 1.239 344 Y CB 0.235 38.670 38.460 -0.041 0.000 1.170 344 Y HN 0.544 nan 8.280 nan 0.000 0.515 345 G N 2.851 111.605 108.800 -0.078 0.000 2.333 345 G HA2 0.432 4.388 3.960 -0.006 0.000 0.288 345 G HA3 0.432 4.388 3.960 -0.006 0.000 0.288 345 G C -1.633 173.201 174.900 -0.110 0.000 1.286 345 G CA -0.445 44.639 45.100 -0.027 0.000 0.865 345 G HN 1.164 nan 8.290 nan 0.000 0.506 346 S N -1.643 114.004 115.700 -0.087 0.000 2.588 346 S HA 0.876 5.342 4.470 -0.006 0.000 0.275 346 S C -0.341 174.245 174.600 -0.023 0.000 1.130 346 S CA 0.095 58.279 58.200 -0.026 0.000 0.855 346 S CB 1.968 65.186 63.200 0.030 0.000 1.116 346 S HN 2.278 nan 8.310 nan 0.000 0.472 347 G N 1.323 110.130 108.800 0.013 0.000 2.737 347 G HA2 0.627 4.584 3.960 -0.006 0.000 0.290 347 G HA3 0.627 4.584 3.960 -0.006 0.000 0.290 347 G C -0.645 174.241 174.900 -0.024 0.000 1.482 347 G CA -0.506 44.586 45.100 -0.013 0.000 1.017 347 G HN 1.128 nan 8.290 nan 0.000 0.529 348 T N -1.128 113.416 114.554 -0.016 0.000 2.906 348 T HA 0.884 5.230 4.350 -0.006 0.000 0.295 348 T C -0.370 174.306 174.700 -0.039 0.000 1.061 348 T CA -0.674 61.397 62.100 -0.049 0.000 1.000 348 T CB 2.374 71.232 68.868 -0.017 0.000 1.103 348 T HN 1.635 nan 8.240 nan 0.000 0.486 349 A N 1.572 124.359 122.820 -0.056 0.000 2.549 349 A HA 0.860 5.176 4.320 -0.006 0.000 0.297 349 A C -1.391 176.184 177.584 -0.015 0.000 1.061 349 A CA -0.876 51.148 52.037 -0.022 0.000 0.690 349 A CB 1.414 20.395 19.000 -0.031 0.000 1.287 349 A HN 1.132 nan 8.150 nan 0.000 0.402 350 I N 0.272 120.854 120.570 0.021 0.000 2.894 350 I HA 0.453 4.619 4.170 -0.006 0.000 0.302 350 I C -1.214 174.957 176.117 0.090 0.000 1.188 350 I CA -0.715 60.602 61.300 0.030 0.000 1.014 350 I CB 2.271 40.270 38.000 -0.002 0.000 1.242 350 I HN 0.917 nan 8.210 nan 0.000 0.430 351 H N 7.650 126.718 119.070 -0.003 0.000 2.741 351 H HA 0.415 4.968 4.556 -0.006 0.000 0.282 351 H C -2.173 173.157 175.328 0.004 0.000 1.122 351 H CA -2.146 53.910 56.048 0.013 0.000 1.293 351 H CB 1.080 30.846 29.762 0.005 0.000 1.415 351 H HN 0.234 nan 8.280 nan 0.000 0.472 352 P HA -0.245 nan 4.420 nan 0.000 0.217 352 P C 0.977 178.149 177.300 -0.214 0.000 1.158 352 P CA 1.420 64.387 63.100 -0.222 0.000 0.887 352 P CB 0.416 31.954 31.700 -0.271 0.000 0.792 353 Q N -1.325 118.248 119.800 -0.378 0.000 2.291 353 Q HA -0.057 4.279 4.340 -0.006 0.000 0.205 353 Q C 1.787 177.772 176.000 -0.026 0.000 0.970 353 Q CA 2.021 57.707 55.803 -0.195 0.000 0.876 353 Q CB -1.112 27.502 28.738 -0.208 0.000 0.935 353 Q HN 0.442 nan 8.270 nan 0.000 0.455 354 T N -6.948 107.635 114.554 0.049 0.000 2.969 354 T HA 0.427 4.773 4.350 -0.006 0.000 0.258 354 T C 1.362 176.199 174.700 0.227 0.000 0.962 354 T CA 0.264 62.473 62.100 0.183 0.000 0.903 354 T CB 0.748 69.784 68.868 0.280 0.000 1.177 354 T HN 0.282 nan 8.240 nan 0.000 0.511 355 G N 1.621 110.507 108.800 0.144 0.000 2.176 355 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.253 355 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.253 355 G C -0.252 174.620 174.900 -0.047 0.000 0.979 355 G CA 0.038 45.219 45.100 0.134 0.000 0.641 355 G HN 0.680 nan 8.290 nan 0.000 0.530 356 E N 0.065 120.199 120.200 -0.110 0.000 2.384 356 E HA 0.418 4.765 4.350 -0.006 0.000 0.266 356 E C 0.581 177.088 176.600 -0.155 0.000 1.012 356 E CA -0.161 56.036 56.400 -0.338 0.000 0.901 356 E CB 0.723 30.328 29.700 -0.159 0.000 0.967 356 E HN 0.372 nan 8.360 nan 0.000 0.435 357 L N 4.559 125.670 121.223 -0.186 0.000 2.290 357 L HA 0.118 4.454 4.340 -0.006 0.000 0.284 357 L C 0.950 177.768 176.870 -0.087 0.000 1.078 357 L CA -0.130 54.647 54.840 -0.105 0.000 0.815 357 L CB 0.558 42.559 42.059 -0.097 0.000 1.162 357 L HN 0.558 nan 8.230 nan 0.000 0.435 358 L N 3.379 124.572 121.223 -0.049 0.000 2.463 358 L HA 0.379 4.716 4.340 -0.006 0.000 0.219 358 L C 0.653 177.487 176.870 -0.061 0.000 1.088 358 L CA 0.181 55.006 54.840 -0.025 0.000 0.849 358 L CB 0.113 42.202 42.059 0.049 0.000 1.012 358 L HN 0.707 nan 8.230 nan 0.000 0.468 359 A N 0.484 123.242 122.820 -0.103 0.000 2.540 359 A HA 0.723 5.039 4.320 -0.006 0.000 0.297 359 A C -1.392 176.050 177.584 -0.237 0.000 1.056 359 A CA -0.299 51.654 52.037 -0.141 0.000 0.700 359 A CB 1.196 20.133 19.000 -0.105 0.000 1.280 359 A HN 0.044 nan 8.150 nan 0.000 0.398 360 L N 2.821 123.829 121.223 -0.357 0.000 2.485 360 L HA 0.521 4.858 4.340 -0.006 0.000 0.260 360 L C -1.046 175.538 176.870 -0.476 0.000 0.998 360 L CA -0.584 53.819 54.840 -0.727 0.000 0.883 360 L CB 1.663 42.877 42.059 -1.407 0.000 1.196 360 L HN 0.473 nan 8.230 nan 0.000 0.443 361 V N 1.107 120.938 119.914 -0.137 0.000 2.628 361 V HA 0.619 4.735 4.120 -0.006 0.000 0.306 361 V C -0.230 175.999 176.094 0.226 0.000 1.045 361 V CA -0.489 61.869 62.300 0.096 0.000 0.905 361 V CB 2.183 34.054 31.823 0.081 0.000 0.997 361 V HN 0.662 nan 8.190 nan 0.000 0.436 362 S N 2.594 118.404 115.700 0.184 0.000 2.614 362 S HA 0.804 5.271 4.470 -0.006 0.000 0.288 362 S C -0.489 174.084 174.600 -0.045 0.000 1.137 362 S CA -0.285 57.879 58.200 -0.060 0.000 0.992 362 S CB 1.551 64.464 63.200 -0.478 0.000 1.026 362 S HN 1.057 nan 8.310 nan 0.000 0.486 363 T N 2.696 117.206 114.554 -0.073 0.000 2.907 363 T HA 0.765 5.111 4.350 -0.006 0.000 0.292 363 T C -3.213 171.431 174.700 -0.093 0.000 1.043 363 T CA -2.209 59.893 62.100 0.003 0.000 1.003 363 T CB 1.462 70.338 68.868 0.012 0.000 1.084 363 T HN 0.344 nan 8.240 nan 0.000 0.483 364 P HA 0.403 nan 4.420 nan 0.000 0.274 364 P C -0.209 177.222 177.300 0.218 0.000 1.246 364 P CA -0.422 62.742 63.100 0.106 0.000 0.795 364 P CB 0.744 32.504 31.700 0.098 0.000 1.006 365 S N 0.111 115.998 115.700 0.312 0.000 2.713 365 S HA 0.779 5.246 4.470 -0.006 0.000 0.296 365 S C -1.330 173.436 174.600 0.275 0.000 1.114 365 S CA -0.393 58.001 58.200 0.323 0.000 0.997 365 S CB 0.125 63.426 63.200 0.169 0.000 1.249 365 S HN 0.475 nan 8.310 nan 0.000 0.534 366 Y N -0.691 119.613 120.300 0.006 0.000 2.624 366 Y HA 0.588 5.134 4.550 -0.006 0.000 0.334 366 Y C -1.288 174.569 175.900 -0.071 0.000 1.155 366 Y CA -1.340 56.759 58.100 -0.001 0.000 1.046 366 Y CB 0.360 38.837 38.460 0.028 0.000 1.316 366 Y HN 0.477 nan 8.280 nan 0.000 0.457 367 D N 1.524 121.966 120.400 0.071 0.000 2.343 367 D HA 0.192 4.828 4.640 -0.006 0.000 0.255 367 D C 0.925 177.222 176.300 -0.005 0.000 1.187 367 D CA -0.072 53.902 54.000 -0.043 0.000 0.875 367 D CB 1.989 42.839 40.800 0.084 0.000 1.136 367 D HN 0.746 nan 8.370 nan 0.000 0.469 368 V N 2.679 122.391 119.914 -0.337 0.000 3.306 368 V HA -0.027 4.089 4.120 -0.006 0.000 0.264 368 V C 1.582 177.475 176.094 -0.334 0.000 1.149 368 V CA 0.713 62.814 62.300 -0.330 0.000 1.143 368 V CB -1.378 30.126 31.823 -0.531 0.000 0.767 368 V HN 0.549 nan 8.190 nan 0.000 0.476 369 Y N 1.369 121.605 120.300 -0.106 0.000 2.181 369 Y HA -0.025 4.522 4.550 -0.006 0.000 0.288 369 Y C 0.285 175.991 175.900 -0.322 0.000 1.146 369 Y CA 1.913 59.850 58.100 -0.271 0.000 1.164 369 Y CB -1.745 36.680 38.460 -0.058 0.000 0.982 369 Y HN 0.376 nan 8.280 nan 0.000 0.515 370 P HA -0.158 nan 4.420 nan 0.000 0.222 370 P C 0.924 178.059 177.300 -0.275 0.000 1.147 370 P CA 1.523 64.573 63.100 -0.084 0.000 0.790 370 P CB -0.195 31.453 31.700 -0.086 0.000 0.780 371 F N -1.953 117.808 119.950 -0.315 0.000 2.367 371 F HA 0.023 4.546 4.527 -0.006 0.000 0.298 371 F C 2.269 177.819 175.800 -0.416 0.000 1.094 371 F CA 1.155 58.869 58.000 -0.476 0.000 1.409 371 F CB -0.517 37.881 39.000 -1.003 0.000 1.064 371 F HN -0.159 nan 8.300 nan 0.000 0.528 372 M N -2.066 117.363 119.600 -0.286 0.000 2.248 372 M HA -0.105 4.371 4.480 -0.006 0.000 0.265 372 M C 1.430 177.689 176.300 -0.068 0.000 1.079 372 M CA 1.607 56.794 55.300 -0.189 0.000 1.150 372 M CB -0.335 32.036 32.600 -0.382 0.000 1.366 372 M HN 0.126 nan 8.290 nan 0.000 0.433 373 Y N 0.100 120.446 120.300 0.076 0.000 2.510 373 Y HA 0.375 4.921 4.550 -0.006 0.000 0.273 373 Y C 1.028 176.920 175.900 -0.013 0.000 1.119 373 Y CA -0.271 57.858 58.100 0.049 0.000 1.286 373 Y CB 0.477 38.979 38.460 0.069 0.000 1.061 373 Y HN 0.300 nan 8.280 nan 0.000 0.542 374 G N 1.754 110.578 108.800 0.039 0.000 3.055 374 G HA2 0.015 3.972 3.960 -0.006 0.000 0.685 374 G HA3 0.015 3.972 3.960 -0.006 0.000 0.685 374 G C -0.915 173.931 174.900 -0.089 0.000 1.212 374 G CA -0.457 44.609 45.100 -0.056 0.000 0.822 374 G HN 0.154 nan 8.290 nan 0.000 0.610 375 M N 0.629 120.128 119.600 -0.167 0.000 2.719 375 M HA 0.903 5.380 4.480 -0.006 0.000 0.291 375 M C 0.521 176.752 176.300 -0.115 0.000 1.264 375 M CA -0.509 54.703 55.300 -0.146 0.000 0.811 375 M CB 1.953 34.417 32.600 -0.227 0.000 1.756 375 M HN 1.475 nan 8.290 nan 0.000 0.464 376 S N 0.105 115.762 115.700 -0.073 0.000 2.645 376 S HA 0.323 4.789 4.470 -0.006 0.000 0.266 376 S C 0.142 174.730 174.600 -0.021 0.000 1.258 376 S CA -0.230 57.943 58.200 -0.046 0.000 0.990 376 S CB 0.685 63.868 63.200 -0.029 0.000 0.967 376 S HN 0.855 nan 8.310 nan 0.000 0.556 377 N N 0.672 119.370 118.700 -0.004 0.000 2.309 377 N HA -0.027 4.709 4.740 -0.006 0.000 0.182 377 N C 1.635 177.171 175.510 0.043 0.000 1.018 377 N CA 1.200 54.272 53.050 0.038 0.000 0.876 377 N CB -0.136 38.367 38.487 0.026 0.000 0.972 377 N HN 0.716 nan 8.380 nan 0.000 0.434 378 E N 0.771 120.980 120.200 0.014 0.000 2.028 378 E HA -0.168 4.178 4.350 -0.006 0.000 0.191 378 E C 1.563 178.164 176.600 0.001 0.000 0.988 378 E CA 0.928 57.331 56.400 0.004 0.000 0.799 378 E CB -0.075 29.624 29.700 -0.001 0.000 0.755 378 E HN 0.443 nan 8.360 nan 0.000 0.447 379 E N 0.043 120.243 120.200 0.000 0.000 2.085 379 E HA -0.232 4.114 4.350 -0.006 0.000 0.194 379 E C 1.919 178.522 176.600 0.005 0.000 0.994 379 E CA 1.205 57.601 56.400 -0.007 0.000 0.801 379 E CB -0.181 29.503 29.700 -0.026 0.000 0.743 379 E HN 0.248 nan 8.360 nan 0.000 0.453 380 Y N 1.977 122.202 120.300 -0.125 0.000 2.200 380 Y HA -0.164 4.383 4.550 -0.006 0.000 0.290 380 Y C 1.812 177.676 175.900 -0.061 0.000 1.137 380 Y CA 1.344 59.365 58.100 -0.132 0.000 1.163 380 Y CB -0.175 38.197 38.460 -0.146 0.000 0.988 380 Y HN -0.013 nan 8.280 nan 0.000 0.518 381 N N 0.619 119.246 118.700 -0.122 0.000 2.166 381 N HA -0.192 4.544 4.740 -0.006 0.000 0.186 381 N C 1.946 177.357 175.510 -0.165 0.000 1.019 381 N CA 1.295 54.235 53.050 -0.183 0.000 0.856 381 N CB -0.442 38.006 38.487 -0.065 0.000 0.993 381 N HN 0.302 nan 8.380 nan 0.000 0.426 382 K N 1.551 121.891 120.400 -0.099 0.000 2.063 382 K HA -0.093 4.223 4.320 -0.006 0.000 0.208 382 K C 1.930 178.478 176.600 -0.087 0.000 1.048 382 K CA 0.912 57.159 56.287 -0.067 0.000 0.928 382 K CB -0.335 32.147 32.500 -0.030 0.000 0.713 382 K HN 0.216 nan 8.250 nan 0.000 0.442 383 L N 0.740 121.886 121.223 -0.129 0.000 2.072 383 L HA -0.115 4.221 4.340 -0.006 0.000 0.205 383 L C 2.590 179.345 176.870 -0.192 0.000 1.079 383 L CA 1.714 56.477 54.840 -0.128 0.000 0.752 383 L CB -0.736 41.261 42.059 -0.103 0.000 0.906 383 L HN 0.313 nan 8.230 nan 0.000 0.436 384 T N -3.595 110.757 114.554 -0.337 0.000 2.995 384 T HA -0.107 4.239 4.350 -0.006 0.000 0.269 384 T C 1.430 176.038 174.700 -0.154 0.000 1.091 384 T CA 0.864 62.790 62.100 -0.291 0.000 1.128 384 T CB -0.152 68.459 68.868 -0.429 0.000 0.891 384 T HN 0.382 nan 8.240 nan 0.000 0.492 385 E N 0.936 121.059 120.200 -0.127 0.000 2.474 385 E HA 0.075 4.421 4.350 -0.006 0.000 0.194 385 E C 0.168 176.745 176.600 -0.038 0.000 1.041 385 E CA -0.251 56.107 56.400 -0.070 0.000 0.874 385 E CB 0.138 29.802 29.700 -0.060 0.000 0.914 385 E HN 0.451 nan 8.360 nan 0.000 0.498 386 D N 1.801 122.179 120.400 -0.036 0.000 2.401 386 D HA -0.034 4.602 4.640 -0.006 0.000 0.254 386 D C 0.584 176.896 176.300 0.021 0.000 1.192 386 D CA 0.332 54.330 54.000 -0.003 0.000 0.885 386 D CB 0.857 41.661 40.800 0.006 0.000 1.147 386 D HN -0.061 nan 8.370 nan 0.000 0.478 387 K N 2.509 122.927 120.400 0.031 0.000 2.442 387 K HA -0.110 4.206 4.320 -0.006 0.000 0.198 387 K C 1.306 177.980 176.600 0.124 0.000 1.044 387 K CA 0.750 57.068 56.287 0.052 0.000 0.948 387 K CB 0.327 32.842 32.500 0.026 0.000 0.762 387 K HN 0.332 nan 8.250 nan 0.000 0.472 388 K N 0.864 121.342 120.400 0.130 0.000 2.444 388 K HA 0.003 4.319 4.320 -0.006 0.000 0.193 388 K C -0.524 176.148 176.600 0.119 0.000 1.024 388 K CA 0.108 56.527 56.287 0.219 0.000 1.077 388 K CB 0.287 32.868 32.500 0.135 0.000 0.833 388 K HN 0.124 nan 8.250 nan 0.000 0.517 389 E N 0.347 120.594 120.200 0.079 0.000 2.228 389 E HA -0.170 4.176 4.350 -0.006 0.000 0.213 389 E C -1.945 174.630 176.600 -0.041 0.000 1.282 389 E CA -0.151 56.252 56.400 0.005 0.000 0.707 389 E CB -0.648 29.068 29.700 0.027 0.000 1.150 389 E HN 0.320 nan 8.360 nan 0.000 0.362 390 P HA -0.188 nan 4.420 nan 0.000 0.218 390 P C 1.138 178.581 177.300 0.238 0.000 1.146 390 P CA 1.036 64.212 63.100 0.127 0.000 0.813 390 P CB 0.200 31.989 31.700 0.149 0.000 0.778 391 L N -1.771 119.473 121.223 0.035 0.000 2.492 391 L HA 0.076 4.412 4.340 -0.006 0.000 0.223 391 L C 1.363 178.290 176.870 0.095 0.000 1.132 391 L CA 0.328 55.146 54.840 -0.038 0.000 0.850 391 L CB -1.399 40.546 42.059 -0.191 0.000 0.966 391 L HN 0.013 nan 8.230 nan 0.000 0.454 392 L N 0.432 121.670 121.223 0.024 0.000 2.349 392 L HA 0.245 4.581 4.340 -0.006 0.000 0.275 392 L C 0.301 177.045 176.870 -0.210 0.000 1.115 392 L CA 0.140 54.935 54.840 -0.074 0.000 0.820 392 L CB 0.305 42.292 42.059 -0.120 0.000 1.135 392 L HN 0.052 nan 8.230 nan 0.000 0.445 393 N N 3.361 121.914 118.700 -0.245 0.000 2.521 393 N HA 0.097 4.833 4.740 -0.006 0.000 0.236 393 N C 0.358 175.560 175.510 -0.514 0.000 1.067 393 N CA -0.051 52.697 53.050 -0.504 0.000 0.939 393 N CB 0.725 38.932 38.487 -0.467 0.000 1.201 393 N HN 0.598 nan 8.380 nan 0.000 0.511 394 K N 1.758 121.872 120.400 -0.477 0.000 2.365 394 K HA -0.031 4.286 4.320 -0.006 0.000 0.199 394 K C 1.053 177.583 176.600 -0.117 0.000 1.045 394 K CA 0.958 57.083 56.287 -0.271 0.000 0.962 394 K CB -0.148 32.197 32.500 -0.259 0.000 0.759 394 K HN 0.651 nan 8.250 nan 0.000 0.469 395 F N -1.066 118.842 119.950 -0.070 0.000 2.765 395 F HA 0.198 4.722 4.527 -0.006 0.000 0.302 395 F C 1.821 177.721 175.800 0.166 0.000 1.111 395 F CA -0.311 57.716 58.000 0.045 0.000 1.359 395 F CB -0.057 38.970 39.000 0.044 0.000 1.097 395 F HN -0.081 nan 8.300 nan 0.000 0.577 396 Q N 1.977 121.695 119.800 -0.136 0.000 2.349 396 Q HA 0.168 4.504 4.340 -0.006 0.000 0.209 396 Q C 1.164 177.034 176.000 -0.216 0.000 0.920 396 Q CA 0.270 56.025 55.803 -0.081 0.000 0.901 396 Q CB 0.260 28.732 28.738 -0.444 0.000 1.021 396 Q HN 0.714 nan 8.270 nan 0.000 0.519 397 I N -0.191 120.241 120.570 -0.230 0.000 3.110 397 I HA 0.382 4.548 4.170 -0.006 0.000 0.314 397 I C 0.217 176.431 176.117 0.161 0.000 1.020 397 I CA -0.780 60.472 61.300 -0.081 0.000 1.169 397 I CB 1.185 39.176 38.000 -0.015 0.000 1.437 397 I HN -0.074 nan 8.210 nan 0.000 0.595 398 T N 0.156 114.862 114.554 0.253 0.000 2.943 398 T HA 0.644 4.990 4.350 -0.006 0.000 0.284 398 T C -0.148 174.677 174.700 0.208 0.000 1.015 398 T CA -0.518 61.723 62.100 0.235 0.000 1.042 398 T CB 1.815 70.817 68.868 0.224 0.000 1.055 398 T HN 0.928 nan 8.240 nan 0.000 0.500 399 T N -0.356 114.333 114.554 0.225 0.000 2.739 399 T HA 0.498 4.844 4.350 -0.006 0.000 0.303 399 T C -0.881 173.962 174.700 0.239 0.000 1.389 399 T CA -0.588 61.650 62.100 0.230 0.000 1.001 399 T CB 1.546 70.576 68.868 0.270 0.000 1.436 399 T HN 0.960 nan 8.240 nan 0.000 0.500 400 S N 1.979 117.815 115.700 0.227 0.000 2.533 400 S HA 0.309 4.775 4.470 -0.006 0.000 0.282 400 S C -1.354 173.378 174.600 0.220 0.000 1.304 400 S CA -1.133 57.173 58.200 0.175 0.000 1.063 400 S CB 0.801 64.085 63.200 0.140 0.000 0.881 400 S HN 0.541 nan 8.310 nan 0.000 0.493 401 P HA 0.153 nan 4.420 nan 0.000 0.233 401 P C 0.992 177.995 177.300 -0.495 0.000 1.167 401 P CA 0.752 63.601 63.100 -0.418 0.000 0.770 401 P CB -0.743 30.763 31.700 -0.323 0.000 0.837 405 Q N 2.404 122.104 119.800 -0.167 0.000 2.226 405 Q HA 0.126 4.462 4.340 -0.006 0.000 0.204 405 Q C 1.889 177.827 176.000 -0.104 0.000 0.975 405 Q CA 1.831 57.577 55.803 -0.094 0.000 0.866 405 Q CB -0.473 28.229 28.738 -0.060 0.000 0.915 405 Q HN 0.683 nan 8.270 nan 0.000 0.440 406 K N -0.168 120.091 120.400 -0.235 0.000 2.160 406 K HA -0.149 4.168 4.320 -0.006 0.000 0.206 406 K C 1.692 178.083 176.600 -0.349 0.000 1.047 406 K CA 1.317 57.275 56.287 -0.550 0.000 0.930 406 K CB -0.165 31.677 32.500 -1.096 0.000 0.720 406 K HN 0.298 nan 8.250 nan 0.000 0.450 407 I N 1.231 121.653 120.570 -0.246 0.000 2.353 407 I HA -0.201 3.965 4.170 -0.006 0.000 0.248 407 I C 2.144 178.154 176.117 -0.178 0.000 1.119 407 I CA 1.272 62.415 61.300 -0.261 0.000 1.417 407 I CB -0.946 36.681 38.000 -0.622 0.000 1.078 407 I HN 0.167 nan 8.210 nan 0.000 0.421 408 L N -0.012 121.134 121.223 -0.129 0.000 2.027 408 L HA -0.173 4.164 4.340 -0.006 0.000 0.206 408 L C 2.540 179.382 176.870 -0.046 0.000 1.074 408 L CA 1.495 56.274 54.840 -0.101 0.000 0.745 408 L CB -1.495 40.512 42.059 -0.087 0.000 0.898 408 L HN 0.188 nan 8.230 nan 0.000 0.433 409 T N 0.460 115.051 114.554 0.062 0.000 2.720 409 T HA -0.190 4.156 4.350 -0.006 0.000 0.268 409 T C 2.079 176.923 174.700 0.240 0.000 1.037 409 T CA 1.508 63.749 62.100 0.235 0.000 1.144 409 T CB -0.242 68.896 68.868 0.450 0.000 0.864 409 T HN 0.457 nan 8.240 nan 0.000 0.444 410 A N 1.479 124.455 122.820 0.260 0.000 1.883 410 A HA -0.103 4.214 4.320 -0.006 0.000 0.217 410 A C 2.350 179.996 177.584 0.103 0.000 1.186 410 A CA 1.732 53.923 52.037 0.257 0.000 0.624 410 A CB -0.729 18.429 19.000 0.264 0.000 0.822 410 A HN 0.486 nan 8.150 nan 0.000 0.444 411 M N -0.629 118.982 119.600 0.018 0.000 2.108 411 M HA -0.147 4.330 4.480 -0.006 0.000 0.261 411 M C 2.099 178.384 176.300 -0.025 0.000 1.066 411 M CA 1.687 56.969 55.300 -0.030 0.000 1.107 411 M CB -0.648 31.899 32.600 -0.088 0.000 1.356 411 M HN 0.410 nan 8.290 nan 0.000 0.406 412 I N -0.124 120.425 120.570 -0.034 0.000 2.179 412 I HA -0.180 3.986 4.170 -0.006 0.000 0.242 412 I C 2.680 178.810 176.117 0.021 0.000 1.088 412 I CA 1.447 62.720 61.300 -0.045 0.000 1.357 412 I CB -1.121 36.805 38.000 -0.124 0.000 1.051 412 I HN 0.372 nan 8.210 nan 0.000 0.409 413 G N 1.267 110.112 108.800 0.076 0.000 2.418 413 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.217 413 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.217 413 G C 1.729 176.661 174.900 0.054 0.000 1.158 413 G CA 0.566 45.718 45.100 0.087 0.000 0.771 413 G HN 0.261 nan 8.290 nan 0.000 0.545 414 L N 0.404 121.655 121.223 0.047 0.000 2.056 414 L HA -0.065 4.271 4.340 -0.006 0.000 0.207 414 L C 2.659 179.535 176.870 0.009 0.000 1.078 414 L CA 1.397 56.254 54.840 0.027 0.000 0.749 414 L CB -0.452 41.621 42.059 0.023 0.000 0.901 414 L HN 0.289 nan 8.230 nan 0.000 0.433 415 N N 0.167 118.867 118.700 -0.001 0.000 2.188 415 N HA -0.193 4.543 4.740 -0.006 0.000 0.184 415 N C 1.551 177.059 175.510 -0.003 0.000 1.018 415 N CA 1.298 54.341 53.050 -0.011 0.000 0.858 415 N CB -0.053 38.417 38.487 -0.028 0.000 0.989 415 N HN 0.202 nan 8.380 nan 0.000 0.426 416 N N 0.527 119.231 118.700 0.006 0.000 2.467 416 N HA 0.001 4.738 4.740 -0.006 0.000 0.184 416 N C -0.355 175.164 175.510 0.015 0.000 1.106 416 N CA 0.350 53.408 53.050 0.014 0.000 0.892 416 N CB 0.171 38.674 38.487 0.027 0.000 0.969 416 N HN 0.307 nan 8.380 nan 0.000 0.454 417 K N -0.930 119.478 120.400 0.013 0.000 3.160 417 K HA -0.149 4.167 4.320 -0.006 0.000 0.280 417 K C 0.582 177.188 176.600 0.010 0.000 1.154 417 K CA 1.104 57.396 56.287 0.009 0.000 0.822 417 K CB -2.072 30.430 32.500 0.004 0.000 1.239 417 K HN 0.358 nan 8.250 nan 0.000 0.489 418 T N -1.860 112.706 114.554 0.021 0.000 3.086 418 T HA 0.279 4.625 4.350 -0.006 0.000 0.250 418 T C 0.568 175.274 174.700 0.011 0.000 1.074 418 T CA -0.253 61.859 62.100 0.020 0.000 0.988 418 T CB 0.460 69.352 68.868 0.041 0.000 0.988 418 T HN 0.277 nan 8.240 nan 0.000 0.530 419 L N 2.055 123.290 121.223 0.018 0.000 2.431 419 L HA 0.614 4.950 4.340 -0.006 0.000 0.266 419 L C -1.952 174.931 176.870 0.021 0.000 0.978 419 L CA -0.648 54.205 54.840 0.022 0.000 0.822 419 L CB 2.291 44.393 42.059 0.071 0.000 1.310 419 L HN 0.362 nan 8.230 nan 0.000 0.409 420 D N 0.218 120.625 120.400 0.011 0.000 2.759 420 D HA 0.236 4.872 4.640 -0.006 0.000 0.321 420 D C -0.163 176.141 176.300 0.007 0.000 1.267 420 D CA -0.414 53.590 54.000 0.007 0.000 0.933 420 D CB 0.686 41.480 40.800 -0.009 0.000 1.431 420 D HN 0.493 nan 8.370 nan 0.000 0.504 421 D N -1.026 119.372 120.400 -0.003 0.000 2.392 421 D HA -0.070 4.566 4.640 -0.006 0.000 0.228 421 D C 0.731 177.018 176.300 -0.020 0.000 1.003 421 D CA 0.832 54.826 54.000 -0.009 0.000 0.917 421 D CB -0.048 40.745 40.800 -0.012 0.000 0.890 421 D HN 0.370 nan 8.370 nan 0.000 0.532 422 K N -0.985 119.397 120.400 -0.030 0.000 2.402 422 K HA 0.146 4.463 4.320 -0.006 0.000 0.204 422 K C -0.127 176.429 176.600 -0.073 0.000 1.056 422 K CA -0.154 56.106 56.287 -0.046 0.000 1.069 422 K CB 0.959 33.432 32.500 -0.046 0.000 0.888 422 K HN -0.045 nan 8.250 nan 0.000 0.546 423 T N 1.869 116.378 114.554 -0.074 0.000 2.902 423 T HA 0.112 4.458 4.350 -0.006 0.000 0.301 423 T C -0.040 174.560 174.700 -0.167 0.000 1.012 423 T CA 0.198 62.197 62.100 -0.168 0.000 1.151 423 T CB 0.642 69.424 68.868 -0.144 0.000 0.946 423 T HN 0.254 nan 8.240 nan 0.000 0.542 424 S N 2.666 118.146 115.700 -0.367 0.000 2.543 424 S HA 0.589 5.056 4.470 -0.006 0.000 0.273 424 S C -1.620 172.684 174.600 -0.494 0.000 1.152 424 S CA -1.050 56.997 58.200 -0.254 0.000 0.910 424 S CB 0.840 63.977 63.200 -0.105 0.000 1.105 424 S HN 0.558 nan 8.310 nan 0.000 0.465 425 Y N 0.852 121.106 120.300 -0.077 0.000 2.446 425 Y HA 0.644 5.190 4.550 -0.006 0.000 0.338 425 Y C 0.308 176.142 175.900 -0.110 0.000 1.055 425 Y CA -0.988 57.007 58.100 -0.174 0.000 1.101 425 Y CB 1.598 39.847 38.460 -0.352 0.000 1.221 425 Y HN 0.772 nan 8.280 nan 0.000 0.460 426 K N 3.333 123.758 120.400 0.042 0.000 2.312 426 K HA 0.516 4.832 4.320 -0.006 0.000 0.287 426 K C -1.551 175.038 176.600 -0.019 0.000 1.062 426 K CA 0.233 56.525 56.287 0.008 0.000 0.934 426 K CB 0.001 32.504 32.500 0.006 0.000 1.027 426 K HN 0.600 nan 8.250 nan 0.000 0.478 427 I N 4.228 124.788 120.570 -0.016 0.000 2.512 427 I HA 0.312 4.479 4.170 -0.006 0.000 0.287 427 I C -0.991 175.122 176.117 -0.008 0.000 1.069 427 I CA -0.819 60.459 61.300 -0.037 0.000 1.056 427 I CB 1.988 39.956 38.000 -0.053 0.000 1.229 427 I HN 0.555 nan 8.210 nan 0.000 0.429 428 D N 4.945 125.350 120.400 0.009 0.000 2.619 428 D HA 0.595 5.231 4.640 -0.006 0.000 0.241 428 D C 0.213 176.525 176.300 0.020 0.000 1.087 428 D CA 0.157 54.164 54.000 0.011 0.000 0.851 428 D CB 2.708 43.516 40.800 0.014 0.000 1.474 428 D HN 0.824 nan 8.370 nan 0.000 0.478 429 G N 1.572 110.377 108.800 0.008 0.000 2.741 429 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.222 429 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.222 429 G C 0.614 175.521 174.900 0.012 0.000 1.364 429 G CA -0.337 44.769 45.100 0.010 0.000 0.866 429 G HN 0.479 nan 8.290 nan 0.000 0.555 430 K N 0.141 120.550 120.400 0.016 0.000 2.137 430 K HA 0.140 4.456 4.320 -0.006 0.000 0.202 430 K C 1.603 178.226 176.600 0.038 0.000 1.052 430 K CA 1.200 57.499 56.287 0.021 0.000 0.961 430 K CB -0.015 32.498 32.500 0.022 0.000 0.741 430 K HN 0.831 nan 8.250 nan 0.000 0.452 431 G N -0.158 108.669 108.800 0.045 0.000 2.597 431 G HA2 0.421 4.377 3.960 -0.006 0.000 0.317 431 G HA3 0.421 4.377 3.960 -0.006 0.000 0.317 431 G C -1.927 173.058 174.900 0.142 0.000 1.230 431 G CA -0.461 44.675 45.100 0.060 0.000 0.996 431 G HN 0.254 nan 8.290 nan 0.000 0.490 432 W N 0.201 121.431 121.300 -0.117 0.000 3.645 432 W HA 0.528 5.184 4.660 -0.006 0.000 0.285 432 W C -1.285 175.120 176.519 -0.191 0.000 1.266 432 W CA -0.754 56.503 57.345 -0.147 0.000 1.212 432 W CB 1.158 30.527 29.460 -0.151 0.000 1.306 432 W HN 0.809 nan 8.180 nan 0.000 0.552 433 Q N 4.639 123.597 119.800 -1.403 0.000 2.397 433 Q HA 0.367 4.704 4.340 -0.006 0.000 0.275 433 Q C 0.224 174.693 176.000 -2.550 0.000 1.090 433 Q CA -0.959 53.864 55.803 -1.634 0.000 0.809 433 Q CB 2.887 31.195 28.738 -0.716 0.000 1.362 433 Q HN 0.636 nan 8.270 nan 0.000 0.431 434 K N 0.963 119.565 120.400 -2.997 0.000 2.032 434 K HA -0.170 4.146 4.320 -0.006 0.000 0.209 434 K C -0.505 175.449 176.600 -1.075 0.000 1.048 434 K CA 2.469 57.663 56.287 -1.822 0.000 0.927 434 K CB 0.153 31.866 32.500 -1.311 0.000 0.712 434 K HN 0.881 nan 8.250 nan 0.000 0.441 435 D N -3.230 116.525 120.400 -1.076 0.000 2.665 435 D HA 0.032 4.668 4.640 -0.006 0.000 0.287 435 D C -0.179 175.899 176.300 -0.370 0.000 1.266 435 D CA -0.870 52.814 54.000 -0.528 0.000 0.830 435 D CB 0.726 41.347 40.800 -0.298 0.000 1.356 435 D HN -0.023 nan 8.370 nan 0.000 0.437 436 K N -0.200 120.087 120.400 -0.188 0.000 2.280 436 K HA -0.145 4.171 4.320 -0.006 0.000 0.202 436 K C 1.554 178.165 176.600 0.019 0.000 1.047 436 K CA 1.534 57.773 56.287 -0.081 0.000 0.942 436 K CB -0.434 32.030 32.500 -0.060 0.000 0.739 436 K HN 0.399 nan 8.250 nan 0.000 0.457 437 S N 0.223 115.953 115.700 0.050 0.000 2.500 437 S HA -0.126 4.340 4.470 -0.006 0.000 0.239 437 S C 1.026 175.792 174.600 0.276 0.000 0.989 437 S CA 0.214 58.497 58.200 0.139 0.000 0.951 437 S CB -0.461 62.824 63.200 0.140 0.000 0.759 437 S HN 0.473 nan 8.310 nan 0.000 0.523 438 W N 2.528 123.797 121.300 -0.051 0.000 3.180 438 W HA 0.447 5.104 4.660 -0.006 0.000 0.254 438 W C 1.880 178.405 176.519 0.010 0.000 1.318 438 W CA -0.479 56.858 57.345 -0.014 0.000 1.608 438 W CB -1.088 28.337 29.460 -0.059 0.000 1.124 438 W HN 0.567 nan 8.180 nan 0.000 0.694 439 G N 1.058 109.972 108.800 0.191 0.000 2.629 439 G HA2 -0.357 3.599 3.960 -0.006 0.000 0.313 439 G HA3 -0.357 3.599 3.960 -0.006 0.000 0.313 439 G C 1.234 176.200 174.900 0.110 0.000 1.217 439 G CA 0.753 45.920 45.100 0.112 0.000 0.994 439 G HN 0.485 nan 8.290 nan 0.000 0.549 440 G N -0.792 108.075 108.800 0.112 0.000 3.042 440 G HA2 0.376 4.332 3.960 -0.006 0.000 0.212 440 G HA3 0.376 4.332 3.960 -0.006 0.000 0.212 440 G C 0.514 175.508 174.900 0.158 0.000 1.166 440 G CA 0.896 46.057 45.100 0.101 0.000 0.767 440 G HN 0.818 nan 8.290 nan 0.000 0.546 441 Y N 2.206 122.554 120.300 0.081 0.000 2.359 441 Y HA 0.390 4.936 4.550 -0.006 0.000 0.330 441 Y C -0.204 175.813 175.900 0.194 0.000 1.143 441 Y CA -1.288 56.870 58.100 0.097 0.000 1.318 441 Y CB 0.413 38.885 38.460 0.019 0.000 1.234 441 Y HN -0.033 nan 8.280 nan 0.000 0.522 442 N N 4.160 122.438 118.700 -0.703 0.000 2.235 442 N HA 0.315 5.051 4.740 -0.006 0.000 0.293 442 N C -1.711 173.383 175.510 -0.693 0.000 1.083 442 N CA -0.675 52.059 53.050 -0.526 0.000 0.801 442 N CB 2.490 40.861 38.487 -0.194 0.000 1.559 442 N HN 0.330 nan 8.380 nan 0.000 0.472 443 V N 1.760 121.526 119.914 -0.247 0.000 2.455 443 V HA 0.233 4.349 4.120 -0.006 0.000 0.273 443 V C 0.732 176.831 176.094 0.008 0.000 1.045 443 V CA -0.089 62.201 62.300 -0.017 0.000 0.976 443 V CB 0.701 32.652 31.823 0.214 0.000 0.993 443 V HN 0.772 nan 8.190 nan 0.000 0.475 444 T N 3.574 118.139 114.554 0.017 0.000 2.940 444 T HA 0.796 5.142 4.350 -0.006 0.000 0.288 444 T C -0.430 174.286 174.700 0.026 0.000 1.033 444 T CA -1.046 61.076 62.100 0.037 0.000 1.033 444 T CB 1.844 70.754 68.868 0.070 0.000 1.079 444 T HN 0.793 nan 8.240 nan 0.000 0.496 445 R N 0.735 121.261 120.500 0.042 0.000 2.803 445 R HA 0.487 4.823 4.340 -0.006 0.000 0.276 445 R C -0.065 176.305 176.300 0.117 0.000 0.978 445 R CA -1.068 55.069 56.100 0.062 0.000 0.939 445 R CB 0.829 31.145 30.300 0.027 0.000 1.179 445 R HN 0.625 nan 8.270 nan 0.000 0.472 446 Y N 1.350 121.675 120.300 0.043 0.000 2.176 446 Y HA 0.067 4.614 4.550 -0.006 0.000 0.291 446 Y C 0.330 176.252 175.900 0.036 0.000 1.122 446 Y CA 1.305 59.434 58.100 0.048 0.000 1.128 446 Y CB 0.318 38.817 38.460 0.065 0.000 1.005 446 Y HN 0.753 nan 8.280 nan 0.000 0.509 447 E N 1.342 121.448 120.200 -0.157 0.000 2.081 447 E HA 0.369 4.715 4.350 -0.006 0.000 0.281 447 E C -1.338 175.188 176.600 -0.123 0.000 0.986 447 E CA -0.487 55.761 56.400 -0.254 0.000 0.796 447 E CB 0.741 30.384 29.700 -0.095 0.000 1.085 447 E HN 0.063 nan 8.360 nan 0.000 0.398 448 V N 5.429 125.258 119.914 -0.141 0.000 2.408 448 V HA 0.161 4.277 4.120 -0.006 0.000 0.267 448 V C -0.149 175.909 176.094 -0.061 0.000 1.047 448 V CA -0.470 61.784 62.300 -0.077 0.000 0.937 448 V CB 1.056 32.837 31.823 -0.070 0.000 0.999 448 V HN 0.452 nan 8.190 nan 0.000 0.472 449 V N 5.623 125.513 119.914 -0.039 0.000 2.380 449 V HA 0.397 4.513 4.120 -0.006 0.000 0.286 449 V C -0.113 175.968 176.094 -0.022 0.000 1.015 449 V CA -0.901 61.379 62.300 -0.033 0.000 0.834 449 V CB 1.513 33.318 31.823 -0.030 0.000 1.009 449 V HN 0.823 nan 8.190 nan 0.000 0.428 450 N N 3.413 122.100 118.700 -0.021 0.000 2.518 450 N HA 0.735 5.471 4.740 -0.006 0.000 0.283 450 N C 0.557 176.060 175.510 -0.012 0.000 1.119 450 N CA 0.864 53.906 53.050 -0.014 0.000 0.983 450 N CB 2.141 40.621 38.487 -0.012 0.000 1.139 450 N HN 1.039 nan 8.380 nan 0.000 0.465 451 G N 1.454 110.250 108.800 -0.008 0.000 2.297 451 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.209 451 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.209 451 G C -1.322 173.576 174.900 -0.003 0.000 1.267 451 G CA -0.836 44.259 45.100 -0.008 0.000 1.127 451 G HN 0.517 nan 8.290 nan 0.000 0.498 452 N N 1.225 119.921 118.700 -0.007 0.000 2.419 452 N HA 0.471 5.208 4.740 -0.006 0.000 0.264 452 N C -0.318 175.195 175.510 0.006 0.000 1.031 452 N CA -0.158 52.890 53.050 -0.003 0.000 0.951 452 N CB 1.166 39.641 38.487 -0.020 0.000 1.101 452 N HN 0.410 nan 8.380 nan 0.000 0.488 453 I N 2.570 123.169 120.570 0.048 0.000 2.339 453 I HA 0.177 4.344 4.170 -0.006 0.000 0.290 453 I C 0.362 176.552 176.117 0.121 0.000 0.994 453 I CA -0.781 60.555 61.300 0.060 0.000 1.191 453 I CB 0.990 39.058 38.000 0.112 0.000 1.343 453 I HN 0.466 nan 8.210 nan 0.000 0.458 454 D N 4.997 125.377 120.400 -0.033 0.000 2.549 454 D HA 0.204 4.840 4.640 -0.006 0.000 0.270 454 D C 0.998 177.018 176.300 -0.467 0.000 1.181 454 D CA -0.754 53.228 54.000 -0.030 0.000 1.070 454 D CB 1.024 41.796 40.800 -0.047 0.000 1.154 454 D HN 0.212 nan 8.370 nan 0.000 0.602 455 L N 0.016 121.013 121.223 -0.376 0.000 2.012 455 L HA -0.125 4.211 4.340 -0.006 0.000 0.210 455 L C 2.176 178.838 176.870 -0.346 0.000 1.073 455 L CA 2.050 56.559 54.840 -0.552 0.000 0.748 455 L CB -0.855 41.145 42.059 -0.099 0.000 0.891 455 L HN 0.633 nan 8.230 nan 0.000 0.431 456 K N -1.028 119.263 120.400 -0.182 0.000 2.044 456 K HA -0.314 4.002 4.320 -0.006 0.000 0.210 456 K C 2.243 178.768 176.600 -0.125 0.000 1.049 456 K CA 2.055 58.277 56.287 -0.110 0.000 0.927 456 K CB -0.225 32.232 32.500 -0.072 0.000 0.713 456 K HN 0.441 nan 8.250 nan 0.000 0.443 457 Q N 0.512 120.212 119.800 -0.166 0.000 2.050 457 Q HA -0.104 4.232 4.340 -0.006 0.000 0.202 457 Q C 1.748 177.656 176.000 -0.154 0.000 0.980 457 Q CA 2.155 57.875 55.803 -0.138 0.000 0.840 457 Q CB -0.467 28.193 28.738 -0.129 0.000 0.898 457 Q HN 0.389 nan 8.270 nan 0.000 0.424 458 A N 0.267 122.885 122.820 -0.336 0.000 1.940 458 A HA -0.140 4.176 4.320 -0.006 0.000 0.219 458 A C 2.176 179.805 177.584 0.074 0.000 1.176 458 A CA 1.567 53.443 52.037 -0.269 0.000 0.631 458 A CB -0.748 17.643 19.000 -1.015 0.000 0.814 458 A HN 0.507 nan 8.150 nan 0.000 0.446 459 I N -0.796 119.809 120.570 0.059 0.000 2.252 459 I HA -0.238 3.928 4.170 -0.006 0.000 0.245 459 I C 2.561 178.712 176.117 0.057 0.000 1.102 459 I CA 1.690 63.055 61.300 0.108 0.000 1.385 459 I CB -0.338 37.703 38.000 0.069 0.000 1.064 459 I HN 0.562 nan 8.210 nan 0.000 0.414 460 E N 1.187 121.401 120.200 0.024 0.000 2.058 460 E HA -0.244 4.102 4.350 -0.006 0.000 0.194 460 E C 1.774 178.405 176.600 0.053 0.000 0.997 460 E CA 1.947 58.366 56.400 0.031 0.000 0.801 460 E CB 0.068 29.769 29.700 0.000 0.000 0.746 460 E HN 0.496 nan 8.360 nan 0.000 0.450 461 S N -0.450 115.278 115.700 0.047 0.000 2.572 461 S HA 0.146 4.612 4.470 -0.006 0.000 0.228 461 S C 0.514 175.183 174.600 0.116 0.000 0.963 461 S CA 0.250 58.492 58.200 0.070 0.000 0.939 461 S CB 0.641 63.863 63.200 0.035 0.000 0.804 461 S HN 0.196 nan 8.310 nan 0.000 0.480 462 S N 2.411 118.185 115.700 0.123 0.000 3.524 462 S HA -0.193 4.273 4.470 -0.006 0.000 0.377 462 S C -0.253 174.460 174.600 0.188 0.000 0.949 462 S CA 0.403 58.688 58.200 0.142 0.000 1.264 462 S CB -1.853 61.425 63.200 0.130 0.000 0.918 462 S HN 0.747 nan 8.310 nan 0.000 0.517 463 D N 1.371 121.904 120.400 0.222 0.000 2.342 463 D HA 0.104 4.740 4.640 -0.006 0.000 0.260 463 D C 1.379 177.823 176.300 0.240 0.000 1.278 463 D CA -0.275 53.836 54.000 0.184 0.000 0.910 463 D CB 0.327 41.203 40.800 0.125 0.000 1.079 463 D HN 0.480 nan 8.370 nan 0.000 0.496 464 N N 3.880 122.619 118.700 0.065 0.000 2.166 464 N HA -0.135 4.602 4.740 -0.006 0.000 0.186 464 N C 1.819 177.174 175.510 -0.257 0.000 1.019 464 N CA 0.777 53.701 53.050 -0.211 0.000 0.856 464 N CB 0.051 38.230 38.487 -0.513 0.000 0.993 464 N HN 0.598 nan 8.380 nan 0.000 0.426 465 I N -0.007 120.472 120.570 -0.153 0.000 2.179 465 I HA -0.259 3.907 4.170 -0.006 0.000 0.242 465 I C 2.128 178.072 176.117 -0.288 0.000 1.088 465 I CA 0.907 62.076 61.300 -0.218 0.000 1.357 465 I CB -0.391 37.483 38.000 -0.210 0.000 1.051 465 I HN -0.026 nan 8.210 nan 0.000 0.409 466 F N 1.510 121.291 119.950 -0.283 0.000 2.091 466 F HA -0.295 4.229 4.527 -0.006 0.000 0.299 466 F C 2.125 177.687 175.800 -0.396 0.000 1.103 466 F CA 1.870 59.664 58.000 -0.342 0.000 1.228 466 F CB -0.302 38.522 39.000 -0.294 0.000 0.984 466 F HN -0.123 nan 8.300 nan 0.000 0.477 467 F N -0.080 120.019 119.950 0.247 0.000 2.456 467 F HA 0.032 4.555 4.527 -0.006 0.000 0.298 467 F C 2.400 178.272 175.800 0.120 0.000 1.104 467 F CA 0.748 58.888 58.000 0.234 0.000 1.435 467 F CB -0.960 38.230 39.000 0.316 0.000 1.078 467 F HN 0.054 nan 8.300 nan 0.000 0.546 468 A N 0.280 123.215 122.820 0.191 0.000 1.930 468 A HA -0.120 4.196 4.320 -0.006 0.000 0.217 468 A C 2.374 179.938 177.584 -0.034 0.000 1.175 468 A CA 1.052 53.219 52.037 0.216 0.000 0.627 468 A CB -0.352 18.797 19.000 0.249 0.000 0.815 468 A HN 0.126 nan 8.150 nan 0.000 0.443 469 R N -0.366 119.882 120.500 -0.421 0.000 2.075 469 R HA -0.071 4.266 4.340 -0.006 0.000 0.232 469 R C 2.076 178.098 176.300 -0.464 0.000 1.126 469 R CA 1.403 57.056 56.100 -0.745 0.000 0.963 469 R CB -1.118 28.136 30.300 -1.743 0.000 0.858 469 R HN 0.422 nan 8.270 nan 0.000 0.435 470 V N 1.413 121.114 119.914 -0.355 0.000 2.392 470 V HA -0.234 3.882 4.120 -0.006 0.000 0.249 470 V C 2.546 178.672 176.094 0.054 0.000 1.059 470 V CA 1.921 64.162 62.300 -0.098 0.000 1.051 470 V CB -0.780 31.039 31.823 -0.006 0.000 0.658 470 V HN 0.334 nan 8.190 nan 0.000 0.455 471 A N -0.464 122.404 122.820 0.080 0.000 1.929 471 A HA -0.072 4.245 4.320 -0.006 0.000 0.216 471 A C 2.190 179.795 177.584 0.035 0.000 1.176 471 A CA 1.399 53.475 52.037 0.065 0.000 0.628 471 A CB -0.410 18.521 19.000 -0.114 0.000 0.816 471 A HN 0.498 nan 8.150 nan 0.000 0.444 472 L N -0.590 120.658 121.223 0.042 0.000 2.093 472 L HA -0.155 4.181 4.340 -0.006 0.000 0.208 472 L C 2.629 179.538 176.870 0.065 0.000 1.085 472 L CA 1.176 56.064 54.840 0.080 0.000 0.755 472 L CB -0.592 41.549 42.059 0.135 0.000 0.904 472 L HN 0.409 nan 8.230 nan 0.000 0.435 473 E N 0.379 120.604 120.200 0.040 0.000 2.051 473 E HA -0.222 4.124 4.350 -0.006 0.000 0.192 473 E C 2.364 179.010 176.600 0.076 0.000 0.991 473 E CA 1.208 57.641 56.400 0.056 0.000 0.799 473 E CB -0.239 29.497 29.700 0.060 0.000 0.748 473 E HN 0.484 nan 8.360 nan 0.000 0.449 474 L N 0.103 121.387 121.223 0.103 0.000 2.042 474 L HA -0.126 4.210 4.340 -0.006 0.000 0.210 474 L C 1.257 178.202 176.870 0.125 0.000 1.076 474 L CA 1.060 55.980 54.840 0.133 0.000 0.749 474 L CB -0.642 41.552 42.059 0.225 0.000 0.893 474 L HN 0.242 nan 8.230 nan 0.000 0.432 475 G N -1.873 106.997 108.800 0.117 0.000 2.733 475 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.686 475 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.686 475 G C 0.407 175.385 174.900 0.130 0.000 1.373 475 G CA -0.274 44.886 45.100 0.100 0.000 0.838 475 G HN 0.088 nan 8.290 nan 0.000 0.588 476 S N 0.679 116.439 115.700 0.100 0.000 2.414 476 S HA -0.194 4.272 4.470 -0.006 0.000 0.225 476 S C 2.371 177.060 174.600 0.148 0.000 1.041 476 S CA 2.038 60.310 58.200 0.120 0.000 1.114 476 S CB -0.387 62.858 63.200 0.075 0.000 1.064 476 S HN 0.797 nan 8.310 nan 0.000 0.420 477 K N 0.845 121.305 120.400 0.099 0.000 2.049 477 K HA -0.245 4.071 4.320 -0.006 0.000 0.219 477 K C 2.259 178.913 176.600 0.091 0.000 1.056 477 K CA 1.960 58.296 56.287 0.082 0.000 0.946 477 K CB -0.250 32.285 32.500 0.058 0.000 0.723 477 K HN 0.206 nan 8.250 nan 0.000 0.453 478 K N -0.472 119.987 120.400 0.099 0.000 2.063 478 K HA -0.187 4.129 4.320 -0.006 0.000 0.208 478 K C 2.009 178.672 176.600 0.105 0.000 1.048 478 K CA 1.741 58.081 56.287 0.089 0.000 0.928 478 K CB -0.274 32.282 32.500 0.094 0.000 0.713 478 K HN 0.102 nan 8.250 nan 0.000 0.442 479 F N 2.114 122.082 119.950 0.029 0.000 2.051 479 F HA -0.200 4.323 4.527 -0.006 0.000 0.296 479 F C 2.060 177.872 175.800 0.020 0.000 1.122 479 F CA 1.647 59.666 58.000 0.031 0.000 1.201 479 F CB -0.115 38.909 39.000 0.040 0.000 0.978 479 F HN 0.023 nan 8.300 nan 0.000 0.472 480 E N 0.112 120.423 120.200 0.185 0.000 2.049 480 E HA -0.274 4.073 4.350 -0.006 0.000 0.198 480 E C 2.208 178.797 176.600 -0.018 0.000 1.007 480 E CA 1.867 58.317 56.400 0.082 0.000 0.809 480 E CB -0.207 29.555 29.700 0.103 0.000 0.749 480 E HN 0.359 nan 8.360 nan 0.000 0.450 481 K N -0.241 120.156 120.400 -0.006 0.000 2.063 481 K HA -0.135 4.181 4.320 -0.006 0.000 0.208 481 K C 2.253 178.806 176.600 -0.079 0.000 1.048 481 K CA 1.152 57.422 56.287 -0.028 0.000 0.928 481 K CB -0.357 32.138 32.500 -0.008 0.000 0.713 481 K HN 0.213 nan 8.250 nan 0.000 0.442 482 G N 1.184 109.909 108.800 -0.124 0.000 2.418 482 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.217 482 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.217 482 G C 1.450 176.209 174.900 -0.235 0.000 1.158 482 G CA 0.620 45.609 45.100 -0.184 0.000 0.771 482 G HN 0.076 nan 8.290 nan 0.000 0.545 483 M N 0.572 119.990 119.600 -0.302 0.000 2.086 483 M HA 0.013 4.490 4.480 -0.006 0.000 0.261 483 M C 2.444 178.654 176.300 -0.150 0.000 1.067 483 M CA 1.236 56.383 55.300 -0.255 0.000 1.116 483 M CB -0.903 31.553 32.600 -0.241 0.000 1.348 483 M HN 0.219 nan 8.290 nan 0.000 0.407 484 K N -0.073 120.265 120.400 -0.103 0.000 2.147 484 K HA -0.164 4.152 4.320 -0.006 0.000 0.205 484 K C 2.032 178.580 176.600 -0.087 0.000 1.049 484 K CA 0.985 57.235 56.287 -0.063 0.000 0.936 484 K CB -0.172 32.312 32.500 -0.027 0.000 0.722 484 K HN 0.282 nan 8.250 nan 0.000 0.446 485 K N 1.348 121.684 120.400 -0.105 0.000 2.147 485 K HA -0.081 4.235 4.320 -0.006 0.000 0.205 485 K C 1.716 178.214 176.600 -0.170 0.000 1.049 485 K CA 0.878 57.097 56.287 -0.113 0.000 0.936 485 K CB 0.076 32.515 32.500 -0.101 0.000 0.722 485 K HN 0.076 nan 8.250 nan 0.000 0.446 486 L N -0.725 120.381 121.223 -0.195 0.000 2.554 486 L HA 0.112 4.448 4.340 -0.006 0.000 0.226 486 L C 1.249 177.902 176.870 -0.362 0.000 1.137 486 L CA 0.599 55.285 54.840 -0.258 0.000 0.863 486 L CB 0.113 42.044 42.059 -0.215 0.000 0.985 486 L HN 0.595 nan 8.230 nan 0.000 0.451 487 G N -0.303 108.334 108.800 -0.271 0.000 2.176 487 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.232 487 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.232 487 G C 0.281 175.159 174.900 -0.038 0.000 0.986 487 G CA -0.078 44.882 45.100 -0.234 0.000 0.643 487 G HN 0.066 nan 8.290 nan 0.000 0.522 488 V N 1.102 120.980 119.914 -0.060 0.000 2.425 488 V HA 0.476 4.592 4.120 -0.006 0.000 0.276 488 V C 1.633 177.754 176.094 0.044 0.000 1.017 488 V CA 1.758 64.062 62.300 0.007 0.000 1.062 488 V CB 0.287 32.093 31.823 -0.029 0.000 0.997 488 V HN 1.844 nan 8.190 nan 0.000 0.476 489 G N 4.031 112.886 108.800 0.092 0.000 2.541 489 G HA2 -0.142 3.815 3.960 -0.006 0.000 0.201 489 G HA3 -0.142 3.815 3.960 -0.006 0.000 0.201 489 G C 0.127 175.095 174.900 0.114 0.000 1.026 489 G CA -0.119 45.033 45.100 0.087 0.000 0.687 489 G HN 0.599 nan 8.290 nan 0.000 0.492 490 E N 1.364 121.657 120.200 0.155 0.000 2.416 490 E HA 0.381 4.727 4.350 -0.006 0.000 0.254 490 E C -0.682 176.035 176.600 0.195 0.000 1.241 490 E CA -0.249 56.262 56.400 0.185 0.000 0.969 490 E CB 0.521 30.383 29.700 0.270 0.000 0.999 490 E HN 0.285 nan 8.360 nan 0.000 0.481 491 D N 0.873 121.355 120.400 0.137 0.000 2.350 491 D HA 0.129 4.766 4.640 -0.006 0.000 0.249 491 D C -0.110 176.208 176.300 0.030 0.000 1.119 491 D CA 0.076 54.125 54.000 0.082 0.000 0.886 491 D CB 0.602 41.422 40.800 0.033 0.000 1.195 491 D HN 0.232 nan 8.370 nan 0.000 0.437 492 I N 4.398 124.972 120.570 0.007 0.000 2.436 492 I HA 0.059 4.225 4.170 -0.006 0.000 0.289 492 I C -1.517 174.410 176.117 -0.316 0.000 1.083 492 I CA -1.413 59.752 61.300 -0.226 0.000 1.372 492 I CB 0.564 38.575 38.000 0.019 0.000 1.408 492 I HN 0.053 nan 8.210 nan 0.000 0.516 493 P HA 0.028 nan 4.420 nan 0.000 0.231 493 P C -0.239 176.919 177.300 -0.237 0.000 1.756 493 P CA 0.181 63.030 63.100 -0.419 0.000 0.990 493 P CB 0.235 31.581 31.700 -0.590 0.000 1.973 494 S N 1.335 117.002 115.700 -0.056 0.000 2.726 494 S HA 0.412 4.878 4.470 -0.006 0.000 0.308 494 S C 0.518 175.213 174.600 0.157 0.000 1.115 494 S CA -0.643 57.630 58.200 0.121 0.000 0.965 494 S CB 1.110 64.511 63.200 0.335 0.000 1.145 494 S HN 0.175 nan 8.310 nan 0.000 0.532 495 D N 0.165 120.712 120.400 0.245 0.000 2.342 495 D HA 0.158 4.794 4.640 -0.006 0.000 0.221 495 D C -0.364 176.135 176.300 0.331 0.000 1.101 495 D CA 0.037 54.190 54.000 0.255 0.000 0.837 495 D CB -0.317 40.630 40.800 0.246 0.000 0.938 495 D HN 0.361 nan 8.370 nan 0.000 0.508 496 Y N 0.658 121.026 120.300 0.113 0.000 2.524 496 Y HA 0.442 4.988 4.550 -0.006 0.000 0.347 496 Y C -2.800 172.991 175.900 -0.182 0.000 1.005 496 Y CA -2.472 55.592 58.100 -0.061 0.000 1.025 496 Y CB 2.432 40.800 38.460 -0.154 0.000 1.275 496 Y HN -0.250 nan 8.280 nan 0.000 0.460 497 P HA 0.223 nan 4.420 nan 0.000 0.274 497 P C -1.336 175.772 177.300 -0.321 0.000 1.470 497 P CA 0.395 63.231 63.100 -0.440 0.000 1.001 497 P CB -0.325 31.154 31.700 -0.368 0.000 1.332 498 F N 2.652 122.708 119.950 0.176 0.000 2.399 498 F HA 0.297 4.820 4.527 -0.006 0.000 0.334 498 F C 1.079 177.069 175.800 0.318 0.000 1.097 498 F CA -0.710 57.437 58.000 0.244 0.000 1.076 498 F CB 0.707 39.865 39.000 0.264 0.000 1.162 498 F HN 0.240 nan 8.300 nan 0.000 0.495 499 Y N 1.619 122.087 120.300 0.281 0.000 2.425 499 Y HA 0.056 4.602 4.550 -0.006 0.000 0.331 499 Y C 0.503 176.506 175.900 0.173 0.000 1.157 499 Y CA -1.039 57.162 58.100 0.168 0.000 1.372 499 Y CB -0.172 38.364 38.460 0.128 0.000 1.253 499 Y HN 0.460 nan 8.280 nan 0.000 0.536 500 N N 1.211 120.057 118.700 0.243 0.000 2.492 500 N HA 0.310 5.046 4.740 -0.006 0.000 0.260 500 N C 0.008 175.613 175.510 0.159 0.000 1.215 500 N CA 0.025 53.180 53.050 0.175 0.000 0.923 500 N CB 0.702 39.249 38.487 0.100 0.000 1.092 500 N HN 0.727 nan 8.380 nan 0.000 0.448 501 A N 1.591 124.502 122.820 0.152 0.000 2.249 501 A HA 0.569 4.885 4.320 -0.006 0.000 0.281 501 A C -0.197 177.442 177.584 0.091 0.000 1.127 501 A CA -0.229 51.882 52.037 0.124 0.000 0.833 501 A CB 0.376 19.444 19.000 0.114 0.000 1.140 501 A HN 0.744 nan 8.150 nan 0.000 0.502 502 Q N -1.281 118.566 119.800 0.077 0.000 2.353 502 Q HA 0.577 4.913 4.340 -0.006 0.000 0.275 502 Q C -0.884 175.153 176.000 0.062 0.000 1.029 502 Q CA -0.678 55.162 55.803 0.062 0.000 0.848 502 Q CB 1.248 30.018 28.738 0.053 0.000 1.390 502 Q HN 0.463 nan 8.270 nan 0.000 0.401 503 I N 0.791 121.399 120.570 0.063 0.000 2.480 503 I HA -0.023 4.143 4.170 -0.006 0.000 0.251 503 I C 0.766 176.932 176.117 0.083 0.000 1.124 503 I CA 1.202 62.553 61.300 0.086 0.000 1.444 503 I CB 0.267 38.324 38.000 0.096 0.000 1.098 503 I HN 0.877 nan 8.210 nan 0.000 0.428 504 S N -1.402 114.332 115.700 0.057 0.000 2.800 504 S HA 0.329 4.795 4.470 -0.006 0.000 0.293 504 S C 0.024 174.637 174.600 0.023 0.000 1.209 504 S CA -0.803 57.418 58.200 0.034 0.000 0.884 504 S CB 1.260 64.478 63.200 0.031 0.000 1.244 504 S HN -0.058 nan 8.310 nan 0.000 0.540 505 N N 0.234 118.939 118.700 0.009 0.000 2.388 505 N HA 0.337 5.073 4.740 -0.006 0.000 0.176 505 N C 0.657 176.170 175.510 0.004 0.000 1.062 505 N CA 0.611 53.664 53.050 0.005 0.000 0.895 505 N CB 0.089 38.573 38.487 -0.005 0.000 1.018 505 N HN 0.541 nan 8.380 nan 0.000 0.456 506 K N -0.574 119.829 120.400 0.004 0.000 2.720 506 K HA 0.152 4.469 4.320 -0.006 0.000 0.231 506 K C -0.309 176.299 176.600 0.013 0.000 1.638 506 K CA 0.021 56.311 56.287 0.005 0.000 0.935 506 K CB 0.332 32.830 32.500 -0.003 0.000 1.982 506 K HN 0.105 nan 8.250 nan 0.000 0.400 507 N N -0.758 117.949 118.700 0.011 0.000 3.344 507 N HA 0.253 4.989 4.740 -0.006 0.000 0.296 507 N C -0.774 174.746 175.510 0.017 0.000 1.571 507 N CA -0.811 52.253 53.050 0.023 0.000 0.844 507 N CB 0.680 39.180 38.487 0.022 0.000 1.718 507 N HN -0.007 nan 8.380 nan 0.000 0.589 508 L N -0.113 121.127 121.223 0.028 0.000 2.965 508 L HA 0.362 4.698 4.340 -0.006 0.000 0.254 508 L C 0.063 176.934 176.870 0.002 0.000 1.220 508 L CA -0.135 54.712 54.840 0.011 0.000 1.023 508 L CB -0.156 41.927 42.059 0.040 0.000 1.355 508 L HN 0.490 nan 8.230 nan 0.000 0.545 509 D N 0.391 120.794 120.400 0.005 0.000 2.123 509 D HA -0.168 4.469 4.640 -0.006 0.000 0.196 509 D C 1.169 177.466 176.300 -0.006 0.000 0.992 509 D CA 1.057 55.061 54.000 0.006 0.000 0.833 509 D CB -0.089 40.715 40.800 0.005 0.000 0.954 509 D HN 0.177 nan 8.370 nan 0.000 0.455 510 N N 1.535 120.216 118.700 -0.031 0.000 2.438 510 N HA -0.078 4.658 4.740 -0.006 0.000 0.267 510 N C 0.711 176.181 175.510 -0.067 0.000 1.222 510 N CA 0.302 53.316 53.050 -0.060 0.000 0.930 510 N CB 0.771 39.201 38.487 -0.095 0.000 1.083 510 N HN 0.135 nan 8.380 nan 0.000 0.476 511 E N 3.211 123.390 120.200 -0.035 0.000 2.118 511 E HA -0.160 4.186 4.350 -0.006 0.000 0.195 511 E C 1.461 178.016 176.600 -0.075 0.000 0.992 511 E CA 1.042 57.460 56.400 0.030 0.000 0.804 511 E CB 0.190 30.015 29.700 0.207 0.000 0.741 511 E HN 0.702 nan 8.360 nan 0.000 0.458 512 I N 0.994 121.346 120.570 -0.363 0.000 2.252 512 I HA -0.233 3.933 4.170 -0.006 0.000 0.245 512 I C 2.459 178.417 176.117 -0.265 0.000 1.102 512 I CA 0.497 61.441 61.300 -0.593 0.000 1.385 512 I CB -0.150 37.377 38.000 -0.790 0.000 1.064 512 I HN 0.220 nan 8.210 nan 0.000 0.414 513 L N 0.973 122.063 121.223 -0.222 0.000 2.083 513 L HA -0.217 4.119 4.340 -0.006 0.000 0.209 513 L C 2.373 179.152 176.870 -0.151 0.000 1.083 513 L CA 1.813 56.553 54.840 -0.168 0.000 0.752 513 L CB -0.504 41.471 42.059 -0.139 0.000 0.899 513 L HN 0.317 nan 8.230 nan 0.000 0.433 514 L N -0.216 120.923 121.223 -0.140 0.000 2.017 514 L HA -0.196 4.141 4.340 -0.006 0.000 0.208 514 L C 2.681 179.446 176.870 -0.176 0.000 1.073 514 L CA 1.478 56.194 54.840 -0.206 0.000 0.745 514 L CB -0.346 41.638 42.059 -0.125 0.000 0.894 514 L HN 0.331 nan 8.230 nan 0.000 0.432 515 A N -0.156 122.673 122.820 0.015 0.000 1.865 515 A HA -0.278 4.039 4.320 -0.006 0.000 0.217 515 A C 1.843 179.574 177.584 0.244 0.000 1.191 515 A CA 2.085 54.254 52.037 0.219 0.000 0.623 515 A CB -0.831 18.453 19.000 0.474 0.000 0.826 515 A HN 0.491 nan 8.150 nan 0.000 0.444 516 D N -0.051 120.421 120.400 0.120 0.000 2.149 516 D HA -0.085 4.551 4.640 -0.006 0.000 0.198 516 D C 2.204 178.219 176.300 -0.475 0.000 0.990 516 D CA 1.552 55.448 54.000 -0.173 0.000 0.839 516 D CB -0.344 40.382 40.800 -0.125 0.000 0.948 516 D HN 0.394 nan 8.370 nan 0.000 0.460 517 S N -0.171 115.372 115.700 -0.262 0.000 2.423 517 S HA -0.041 4.425 4.470 -0.006 0.000 0.231 517 S C 2.090 176.614 174.600 -0.127 0.000 1.014 517 S CA 0.852 58.923 58.200 -0.215 0.000 0.965 517 S CB -0.337 62.725 63.200 -0.230 0.000 0.785 517 S HN 0.408 nan 8.310 nan 0.000 0.495 518 G N 1.292 110.038 108.800 -0.090 0.000 2.469 518 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.220 518 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.220 518 G C 0.965 176.055 174.900 0.316 0.000 1.136 518 G CA 1.021 46.232 45.100 0.186 0.000 0.759 518 G HN 0.777 nan 8.290 nan 0.000 0.562 519 Y N -1.932 118.455 120.300 0.144 0.000 2.681 519 Y HA 0.514 5.061 4.550 -0.006 0.000 0.267 519 Y C 1.408 177.334 175.900 0.043 0.000 1.166 519 Y CA -0.720 57.433 58.100 0.090 0.000 1.209 519 Y CB -0.156 38.395 38.460 0.152 0.000 1.161 519 Y HN 0.204 nan 8.280 nan 0.000 0.534 520 G N 1.188 109.875 108.800 -0.188 0.000 2.153 520 G HA2 -0.367 3.589 3.960 -0.006 0.000 0.252 520 G HA3 -0.367 3.589 3.960 -0.006 0.000 0.252 520 G C 0.394 175.172 174.900 -0.204 0.000 0.994 520 G CA 0.627 45.634 45.100 -0.155 0.000 0.698 520 G HN 0.444 nan 8.290 nan 0.000 0.521 521 Q N -0.083 119.455 119.800 -0.437 0.000 2.189 521 Q HA 0.515 4.852 4.340 -0.006 0.000 0.221 521 Q C 1.508 177.374 176.000 -0.225 0.000 0.848 521 Q CA 1.016 56.640 55.803 -0.298 0.000 1.007 521 Q CB 0.116 28.657 28.738 -0.329 0.000 1.116 521 Q HN 0.623 nan 8.270 nan 0.000 0.481 522 G N -0.453 108.229 108.800 -0.197 0.000 3.434 522 G HA2 0.129 4.085 3.960 -0.006 0.000 0.197 522 G HA3 0.129 4.085 3.960 -0.006 0.000 0.197 522 G C 0.107 174.964 174.900 -0.073 0.000 1.559 522 G CA -0.244 44.774 45.100 -0.136 0.000 0.852 522 G HN 0.268 nan 8.290 nan 0.000 0.682 523 E N -0.365 119.807 120.200 -0.046 0.000 2.538 523 E HA 0.263 4.609 4.350 -0.006 0.000 0.207 523 E C 0.017 176.627 176.600 0.017 0.000 1.002 523 E CA -0.312 56.080 56.400 -0.013 0.000 0.952 523 E CB 0.578 30.270 29.700 -0.014 0.000 1.031 523 E HN 0.281 nan 8.360 nan 0.000 0.476 524 I N 1.969 122.553 120.570 0.023 0.000 2.648 524 I HA 0.058 4.224 4.170 -0.006 0.000 0.284 524 I C -0.057 176.090 176.117 0.050 0.000 1.153 524 I CA 0.338 61.666 61.300 0.046 0.000 1.426 524 I CB 0.416 38.448 38.000 0.053 0.000 1.381 524 I HN -0.076 nan 8.210 nan 0.000 0.571 525 L N 7.587 128.849 121.223 0.066 0.000 2.410 525 L HA 0.645 4.981 4.340 -0.006 0.000 0.270 525 L C -0.703 176.228 176.870 0.101 0.000 0.983 525 L CA -0.441 54.453 54.840 0.092 0.000 0.822 525 L CB 1.987 44.105 42.059 0.099 0.000 1.285 525 L HN 0.502 nan 8.230 nan 0.000 0.409 526 I N 2.180 122.821 120.570 0.118 0.000 2.752 526 I HA 0.279 4.445 4.170 -0.006 0.000 0.295 526 I C -0.553 175.667 176.117 0.171 0.000 1.219 526 I CA -0.656 60.715 61.300 0.119 0.000 1.030 526 I CB 2.424 40.454 38.000 0.050 0.000 1.259 526 I HN 0.606 nan 8.210 nan 0.000 0.423 527 N N 5.836 124.649 118.700 0.187 0.000 2.518 527 N HA 0.171 4.907 4.740 -0.006 0.000 0.266 527 N C -2.052 173.564 175.510 0.178 0.000 1.196 527 N CA -1.157 52.024 53.050 0.218 0.000 0.947 527 N CB 1.915 40.553 38.487 0.252 0.000 1.098 527 N HN 0.247 nan 8.380 nan 0.000 0.450 528 P HA -0.136 nan 4.420 nan 0.000 0.216 528 P C 1.437 178.780 177.300 0.072 0.000 1.150 528 P CA 0.761 64.013 63.100 0.253 0.000 0.843 528 P CB 0.305 32.195 31.700 0.317 0.000 0.787 529 V N -0.398 119.494 119.914 -0.035 0.000 2.427 529 V HA -0.237 3.879 4.120 -0.006 0.000 0.248 529 V C 2.671 178.680 176.094 -0.142 0.000 1.051 529 V CA 1.875 64.040 62.300 -0.224 0.000 1.048 529 V CB -1.150 30.217 31.823 -0.760 0.000 0.666 529 V HN 0.179 nan 8.190 nan 0.000 0.456 530 Q N -0.219 119.545 119.800 -0.059 0.000 2.172 530 Q HA -0.127 4.209 4.340 -0.006 0.000 0.200 530 Q C 2.155 178.176 176.000 0.036 0.000 0.964 530 Q CA 1.586 57.430 55.803 0.069 0.000 0.855 530 Q CB -0.103 28.724 28.738 0.148 0.000 0.918 530 Q HN 0.646 nan 8.270 nan 0.000 0.444 531 I N 0.436 121.002 120.570 -0.008 0.000 2.226 531 I HA -0.296 3.871 4.170 -0.006 0.000 0.245 531 I C 2.128 178.219 176.117 -0.043 0.000 1.100 531 I CA 0.954 62.221 61.300 -0.055 0.000 1.374 531 I CB -0.294 37.584 38.000 -0.203 0.000 1.057 531 I HN 0.291 nan 8.210 nan 0.000 0.413 532 L N 0.011 121.195 121.223 -0.065 0.000 2.083 532 L HA -0.191 4.145 4.340 -0.006 0.000 0.209 532 L C 2.725 179.612 176.870 0.028 0.000 1.083 532 L CA 1.081 55.894 54.840 -0.045 0.000 0.752 532 L CB -0.521 41.512 42.059 -0.043 0.000 0.899 532 L HN 0.198 nan 8.230 nan 0.000 0.433 533 S N 0.188 115.912 115.700 0.040 0.000 2.359 533 S HA -0.165 4.301 4.470 -0.006 0.000 0.224 533 S C 1.931 176.550 174.600 0.031 0.000 1.035 533 S CA 1.388 59.635 58.200 0.078 0.000 1.018 533 S CB -0.237 63.082 63.200 0.198 0.000 0.876 533 S HN 0.303 nan 8.310 nan 0.000 0.448 534 I N -0.323 120.259 120.570 0.019 0.000 2.252 534 I HA -0.170 3.996 4.170 -0.006 0.000 0.245 534 I C 1.993 178.134 176.117 0.041 0.000 1.102 534 I CA 1.244 62.533 61.300 -0.019 0.000 1.385 534 I CB -0.363 37.623 38.000 -0.024 0.000 1.064 534 I HN 0.246 nan 8.210 nan 0.000 0.414 535 Y N 1.257 121.507 120.300 -0.084 0.000 2.293 535 Y HA -0.220 4.326 4.550 -0.006 0.000 0.291 535 Y C 2.965 178.808 175.900 -0.096 0.000 1.137 535 Y CA 1.427 59.487 58.100 -0.067 0.000 1.202 535 Y CB -0.641 37.795 38.460 -0.040 0.000 0.990 535 Y HN 0.251 nan 8.280 nan 0.000 0.537 536 S N -0.648 115.080 115.700 0.047 0.000 2.507 536 S HA -0.091 4.375 4.470 -0.006 0.000 0.235 536 S C 2.135 176.686 174.600 -0.081 0.000 0.988 536 S CA 0.529 58.690 58.200 -0.065 0.000 0.944 536 S CB -0.595 62.570 63.200 -0.059 0.000 0.762 536 S HN 0.337 nan 8.310 nan 0.000 0.526 537 A N 2.027 124.811 122.820 -0.060 0.000 2.019 537 A HA 0.165 4.481 4.320 -0.006 0.000 0.219 537 A C 2.121 179.664 177.584 -0.068 0.000 1.164 537 A CA 0.984 52.980 52.037 -0.067 0.000 0.644 537 A CB -0.780 18.172 19.000 -0.081 0.000 0.805 537 A HN 0.576 nan 8.150 nan 0.000 0.449 538 L N -0.852 120.327 121.223 -0.074 0.000 2.261 538 L HA -0.116 4.220 4.340 -0.006 0.000 0.216 538 L C 1.250 178.089 176.870 -0.051 0.000 1.114 538 L CA 1.018 55.831 54.840 -0.045 0.000 0.777 538 L CB -0.175 41.885 42.059 0.001 0.000 0.910 538 L HN 0.340 nan 8.230 nan 0.000 0.440 539 E N -1.174 118.957 120.200 -0.114 0.000 2.812 539 E HA 0.120 4.466 4.350 -0.006 0.000 0.211 539 E C -0.194 176.348 176.600 -0.098 0.000 0.986 539 E CA 0.067 56.399 56.400 -0.114 0.000 1.119 539 E CB 0.323 29.885 29.700 -0.230 0.000 1.046 539 E HN 0.373 nan 8.360 nan 0.000 0.474 540 N N 1.831 120.487 118.700 -0.073 0.000 2.517 540 N HA 0.018 4.754 4.740 -0.006 0.000 0.285 540 N C -0.517 174.974 175.510 -0.032 0.000 1.528 540 N CA -0.053 52.965 53.050 -0.053 0.000 0.892 540 N CB 0.037 38.494 38.487 -0.049 0.000 1.356 540 N HN -0.085 nan 8.380 nan 0.000 0.495 541 N N 0.885 119.569 118.700 -0.027 0.000 2.716 541 N HA -0.207 4.529 4.740 -0.006 0.000 0.250 541 N C 0.834 176.332 175.510 -0.021 0.000 1.033 541 N CA 1.447 54.487 53.050 -0.017 0.000 0.727 541 N CB -1.465 37.017 38.487 -0.009 0.000 0.950 541 N HN 0.757 nan 8.380 nan 0.000 0.541 542 G N -1.469 107.313 108.800 -0.031 0.000 2.179 542 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.260 542 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.260 542 G C -0.018 174.855 174.900 -0.046 0.000 0.977 542 G CA 0.412 45.489 45.100 -0.039 0.000 0.641 542 G HN 0.544 nan 8.290 nan 0.000 0.533 543 N N -0.229 118.448 118.700 -0.037 0.000 2.404 543 N HA 0.663 5.399 4.740 -0.006 0.000 0.297 543 N C -0.289 175.202 175.510 -0.032 0.000 1.163 543 N CA -0.505 52.525 53.050 -0.034 0.000 0.864 543 N CB 1.545 40.028 38.487 -0.008 0.000 1.247 543 N HN 0.170 nan 8.380 nan 0.000 0.510 544 I N 1.780 122.327 120.570 -0.038 0.000 2.330 544 I HA 0.213 4.379 4.170 -0.006 0.000 0.289 544 I C -0.131 176.073 176.117 0.144 0.000 1.001 544 I CA -0.636 60.660 61.300 -0.007 0.000 1.193 544 I CB 0.887 38.783 38.000 -0.172 0.000 1.345 544 I HN 0.230 nan 8.210 nan 0.000 0.461 545 N N 3.749 122.554 118.700 0.175 0.000 2.493 545 N HA 0.475 5.211 4.740 -0.006 0.000 0.275 545 N C -0.150 175.567 175.510 0.345 0.000 1.186 545 N CA -0.278 52.907 53.050 0.225 0.000 0.978 545 N CB 1.183 39.768 38.487 0.163 0.000 1.184 545 N HN 0.687 nan 8.380 nan 0.000 0.487 546 A N 1.819 124.799 122.820 0.266 0.000 2.450 546 A HA 0.318 4.635 4.320 -0.006 0.000 0.255 546 A C -2.165 175.562 177.584 0.240 0.000 1.096 546 A CA -0.987 51.142 52.037 0.154 0.000 0.778 546 A CB -0.234 18.739 19.000 -0.044 0.000 1.031 546 A HN 0.494 nan 8.150 nan 0.000 0.494 547 P HA 0.301 nan 4.420 nan 0.000 0.281 547 P C -1.079 176.386 177.300 0.274 0.000 1.252 547 P CA 0.450 63.658 63.100 0.180 0.000 0.778 547 P CB 0.863 32.589 31.700 0.044 0.000 0.895 548 H N 2.602 121.733 119.070 0.103 0.000 3.037 548 H HA 0.298 4.850 4.556 -0.006 0.000 0.355 548 H C -0.435 174.955 175.328 0.103 0.000 1.263 548 H CA -0.995 55.130 56.048 0.129 0.000 1.129 548 H CB 0.923 30.735 29.762 0.084 0.000 1.861 548 H HN 0.196 nan 8.280 nan 0.000 0.546 549 L N -0.636 120.657 121.223 0.118 0.000 2.858 549 L HA 0.442 4.778 4.340 -0.006 0.000 0.251 549 L C -0.253 176.629 176.870 0.020 0.000 1.149 549 L CA -0.048 54.794 54.840 0.004 0.000 0.955 549 L CB -0.180 41.878 42.059 -0.002 0.000 1.289 549 L HN 0.336 nan 8.230 nan 0.000 0.542 550 L N 1.340 122.617 121.223 0.090 0.000 2.289 550 L HA 0.401 4.737 4.340 -0.006 0.000 0.285 550 L C 1.422 178.344 176.870 0.085 0.000 1.049 550 L CA -0.644 54.208 54.840 0.019 0.000 0.804 550 L CB 1.804 43.818 42.059 -0.074 0.000 1.195 550 L HN 0.051 nan 8.230 nan 0.000 0.428 551 K N 1.629 122.042 120.400 0.022 0.000 2.103 551 K HA -0.200 4.117 4.320 -0.006 0.000 0.207 551 K C 1.075 177.699 176.600 0.040 0.000 1.048 551 K CA 1.821 58.128 56.287 0.034 0.000 0.930 551 K CB 0.039 32.536 32.500 -0.005 0.000 0.716 551 K HN 0.531 nan 8.250 nan 0.000 0.444 552 D N 0.092 120.494 120.400 0.003 0.000 2.312 552 D HA -0.036 4.600 4.640 -0.006 0.000 0.211 552 D C -0.120 176.172 176.300 -0.012 0.000 0.964 552 D CA 0.657 54.650 54.000 -0.012 0.000 0.877 552 D CB -0.211 40.566 40.800 -0.038 0.000 0.924 552 D HN 0.195 nan 8.370 nan 0.000 0.515 553 T N 2.808 117.365 114.554 0.006 0.000 2.888 553 T HA 0.073 4.419 4.350 -0.006 0.000 0.301 553 T C 0.551 175.163 174.700 -0.147 0.000 1.001 553 T CA -0.414 61.649 62.100 -0.061 0.000 1.147 553 T CB 0.901 69.745 68.868 -0.040 0.000 0.931 553 T HN 0.046 nan 8.240 nan 0.000 0.541 554 K N 3.315 123.622 120.400 -0.156 0.000 2.185 554 K HA 0.236 4.552 4.320 -0.006 0.000 0.271 554 K C -0.226 176.235 176.600 -0.232 0.000 1.013 554 K CA -0.759 55.446 56.287 -0.137 0.000 0.943 554 K CB 0.528 32.984 32.500 -0.073 0.000 0.998 554 K HN 0.326 nan 8.250 nan 0.000 0.468 555 N N 2.051 120.671 118.700 -0.134 0.000 2.479 555 N HA 0.087 4.823 4.740 -0.006 0.000 0.257 555 N C -0.480 175.001 175.510 -0.049 0.000 1.232 555 N CA 0.012 53.010 53.050 -0.087 0.000 0.920 555 N CB 0.597 39.111 38.487 0.044 0.000 1.105 555 N HN 0.606 nan 8.380 nan 0.000 0.444 556 K N -1.741 118.649 120.400 -0.017 0.000 2.561 556 K HA 0.331 4.647 4.320 -0.006 0.000 0.254 556 K C -1.306 175.340 176.600 0.078 0.000 0.942 556 K CA -0.862 55.434 56.287 0.017 0.000 0.818 556 K CB 0.661 33.154 32.500 -0.011 0.000 1.306 556 K HN 0.028 nan 8.250 nan 0.000 0.435 557 V N 2.787 122.754 119.914 0.089 0.000 2.763 557 V HA -0.047 4.069 4.120 -0.006 0.000 0.306 557 V C 0.221 176.443 176.094 0.214 0.000 1.059 557 V CA 0.314 62.692 62.300 0.129 0.000 1.138 557 V CB 0.482 32.357 31.823 0.086 0.000 0.940 557 V HN 0.969 nan 8.190 nan 0.000 0.489 558 W N 3.958 125.266 121.300 0.013 0.000 2.893 558 W HA 0.347 5.003 4.660 -0.006 0.000 0.253 558 W C 0.160 176.685 176.519 0.010 0.000 1.171 558 W CA 0.054 57.409 57.345 0.016 0.000 1.480 558 W CB 0.470 29.945 29.460 0.025 0.000 0.963 558 W HN 0.317 nan 8.180 nan 0.000 0.637 559 K N 1.775 122.185 120.400 0.017 0.000 2.501 559 K HA 0.357 4.674 4.320 -0.006 0.000 0.252 559 K C -0.972 175.591 176.600 -0.062 0.000 0.934 559 K CA -0.555 55.652 56.287 -0.132 0.000 0.797 559 K CB 2.527 34.807 32.500 -0.367 0.000 1.270 559 K HN -0.115 nan 8.250 nan 0.000 0.431 560 K N 1.315 121.689 120.400 -0.044 0.000 2.208 560 K HA 0.388 4.705 4.320 -0.006 0.000 0.247 560 K C -0.320 176.255 176.600 -0.043 0.000 0.953 560 K CA -0.941 55.329 56.287 -0.028 0.000 0.837 560 K CB 0.879 33.376 32.500 -0.005 0.000 1.131 560 K HN 0.476 nan 8.250 nan 0.000 0.431 561 N N 1.968 120.647 118.700 -0.035 0.000 2.669 561 N HA -0.199 4.537 4.740 -0.006 0.000 0.266 561 N C 0.148 175.626 175.510 -0.053 0.000 1.024 561 N CA 0.384 53.413 53.050 -0.036 0.000 0.766 561 N CB -0.608 37.863 38.487 -0.026 0.000 0.898 561 N HN 0.547 nan 8.380 nan 0.000 0.548 562 I N -0.254 120.275 120.570 -0.068 0.000 2.703 562 I HA 0.199 4.365 4.170 -0.006 0.000 0.259 562 I C 1.235 177.309 176.117 -0.073 0.000 1.151 562 I CA 0.829 62.076 61.300 -0.088 0.000 1.470 562 I CB -0.028 37.901 38.000 -0.117 0.000 1.112 562 I HN 0.450 nan 8.210 nan 0.000 0.437 563 I N -0.263 120.272 120.570 -0.058 0.000 2.787 563 I HA 0.144 4.311 4.170 -0.006 0.000 0.294 563 I C -0.046 176.052 176.117 -0.033 0.000 1.365 563 I CA -0.469 60.804 61.300 -0.046 0.000 1.029 563 I CB 2.014 39.981 38.000 -0.054 0.000 1.313 563 I HN 0.023 nan 8.210 nan 0.000 0.431 564 S N 5.504 121.190 115.700 -0.023 0.000 2.603 564 S HA 0.227 4.694 4.470 -0.006 0.000 0.268 564 S C 0.997 175.590 174.600 -0.012 0.000 1.317 564 S CA -0.170 58.020 58.200 -0.016 0.000 1.012 564 S CB 1.646 64.839 63.200 -0.011 0.000 0.926 564 S HN 0.877 nan 8.310 nan 0.000 0.539 565 K N 1.225 121.620 120.400 -0.008 0.000 2.032 565 K HA -0.219 4.097 4.320 -0.006 0.000 0.209 565 K C 2.179 178.779 176.600 -0.000 0.000 1.048 565 K CA 1.927 58.212 56.287 -0.003 0.000 0.927 565 K CB -0.414 32.086 32.500 -0.000 0.000 0.712 565 K HN 0.906 nan 8.250 nan 0.000 0.441 566 E N 0.022 120.221 120.200 -0.001 0.000 2.077 566 E HA -0.217 4.129 4.350 -0.006 0.000 0.193 566 E C 1.651 178.251 176.600 -0.000 0.000 0.989 566 E CA 1.306 57.706 56.400 -0.000 0.000 0.800 566 E CB -0.331 29.368 29.700 -0.002 0.000 0.746 566 E HN 0.257 nan 8.360 nan 0.000 0.452 567 N N 1.046 119.744 118.700 -0.003 0.000 2.188 567 N HA -0.071 4.665 4.740 -0.006 0.000 0.184 567 N C 1.976 177.484 175.510 -0.004 0.000 1.018 567 N CA 1.005 54.054 53.050 -0.002 0.000 0.858 567 N CB -0.207 38.277 38.487 -0.005 0.000 0.989 567 N HN 0.287 nan 8.380 nan 0.000 0.426 568 I N 1.067 121.633 120.570 -0.006 0.000 2.208 568 I HA -0.286 3.880 4.170 -0.006 0.000 0.245 568 I C 1.523 177.646 176.117 0.010 0.000 1.097 568 I CA 1.090 62.388 61.300 -0.002 0.000 1.363 568 I CB -0.211 37.790 38.000 0.001 0.000 1.051 568 I HN 0.110 nan 8.210 nan 0.000 0.413 569 N N 0.281 118.987 118.700 0.010 0.000 2.223 569 N HA -0.154 4.582 4.740 -0.006 0.000 0.185 569 N C 1.617 177.131 175.510 0.007 0.000 1.016 569 N CA 0.891 53.948 53.050 0.013 0.000 0.863 569 N CB -0.085 38.408 38.487 0.010 0.000 0.983 569 N HN 0.094 nan 8.380 nan 0.000 0.429 570 L N 0.528 121.753 121.223 0.004 0.000 2.017 570 L HA -0.083 4.253 4.340 -0.006 0.000 0.208 570 L C 1.883 178.754 176.870 0.003 0.000 1.073 570 L CA 1.394 56.235 54.840 0.002 0.000 0.745 570 L CB -0.627 41.436 42.059 0.006 0.000 0.894 570 L HN 0.253 nan 8.230 nan 0.000 0.432 571 L N -1.326 119.899 121.223 0.003 0.000 2.027 571 L HA -0.203 4.133 4.340 -0.006 0.000 0.206 571 L C 2.538 179.408 176.870 0.000 0.000 1.074 571 L CA 1.841 56.678 54.840 -0.004 0.000 0.745 571 L CB -1.326 40.714 42.059 -0.031 0.000 0.898 571 L HN 0.462 nan 8.230 nan 0.000 0.433 572 T N -3.949 110.614 114.554 0.016 0.000 2.867 572 T HA -0.170 4.176 4.350 -0.006 0.000 0.268 572 T C 1.502 176.199 174.700 -0.005 0.000 1.057 572 T CA 1.200 63.312 62.100 0.019 0.000 1.136 572 T CB -0.331 68.569 68.868 0.054 0.000 0.874 572 T HN 0.200 nan 8.240 nan 0.000 0.466 573 D N 1.822 122.221 120.400 -0.002 0.000 2.104 573 D HA -0.023 4.613 4.640 -0.006 0.000 0.194 573 D C 2.451 178.745 176.300 -0.010 0.000 0.994 573 D CA 1.559 55.554 54.000 -0.008 0.000 0.830 573 D CB -0.945 39.850 40.800 -0.009 0.000 0.959 573 D HN 0.577 nan 8.370 nan 0.000 0.452 574 G N 0.647 109.442 108.800 -0.008 0.000 2.421 574 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.216 574 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.216 574 G C 1.680 176.583 174.900 0.004 0.000 1.171 574 G CA 0.561 45.658 45.100 -0.006 0.000 0.775 574 G HN 0.211 nan 8.290 nan 0.000 0.543 575 M N 0.088 119.689 119.600 0.001 0.000 2.279 575 M HA -0.071 4.405 4.480 -0.006 0.000 0.264 575 M C 2.560 178.864 176.300 0.007 0.000 1.062 575 M CA 1.320 56.623 55.300 0.005 0.000 1.099 575 M CB -0.182 32.417 32.600 -0.002 0.000 1.394 575 M HN 0.351 nan 8.290 nan 0.000 0.426 576 Q N 0.267 120.060 119.800 -0.012 0.000 2.119 576 Q HA -0.184 4.152 4.340 -0.006 0.000 0.201 576 Q C 2.005 178.018 176.000 0.021 0.000 0.972 576 Q CA 1.102 56.899 55.803 -0.011 0.000 0.847 576 Q CB 0.199 28.924 28.738 -0.022 0.000 0.903 576 Q HN 0.458 nan 8.270 nan 0.000 0.433 577 Q N -0.345 119.466 119.800 0.019 0.000 2.167 577 Q HA -0.095 4.241 4.340 -0.006 0.000 0.202 577 Q C 2.218 178.254 176.000 0.060 0.000 0.970 577 Q CA 1.053 56.870 55.803 0.022 0.000 0.855 577 Q CB -0.256 28.486 28.738 0.007 0.000 0.911 577 Q HN 0.297 nan 8.270 nan 0.000 0.438 578 V N 0.354 120.326 119.914 0.097 0.000 2.332 578 V HA -0.211 3.906 4.120 -0.006 0.000 0.248 578 V C 2.399 178.654 176.094 0.267 0.000 1.055 578 V CA 1.492 63.906 62.300 0.191 0.000 1.038 578 V CB -0.591 31.350 31.823 0.196 0.000 0.651 578 V HN 0.098 nan 8.190 nan 0.000 0.450 579 V N 0.249 120.291 119.914 0.214 0.000 2.302 579 V HA -0.121 3.995 4.120 -0.006 0.000 0.243 579 V C 2.219 178.398 176.094 0.141 0.000 1.036 579 V CA 1.812 64.234 62.300 0.204 0.000 1.020 579 V CB -0.767 31.137 31.823 0.135 0.000 0.657 579 V HN 0.515 nan 8.190 nan 0.000 0.453 580 N N -0.044 118.706 118.700 0.082 0.000 2.364 580 N HA -0.093 4.643 4.740 -0.006 0.000 0.183 580 N C 1.574 177.039 175.510 -0.074 0.000 1.022 580 N CA 1.157 54.194 53.050 -0.021 0.000 0.883 580 N CB -0.024 38.444 38.487 -0.031 0.000 0.965 580 N HN 0.551 nan 8.380 nan 0.000 0.438 581 K N -0.907 119.482 120.400 -0.017 0.000 2.401 581 K HA 0.203 4.519 4.320 -0.006 0.000 0.230 581 K C 1.778 178.358 176.600 -0.033 0.000 1.183 581 K CA 0.457 56.721 56.287 -0.038 0.000 0.798 581 K CB -0.356 32.123 32.500 -0.034 0.000 1.455 581 K HN -0.127 nan 8.250 nan 0.000 0.430 582 T N 1.419 115.961 114.554 -0.020 0.000 2.665 582 T HA -0.145 4.201 4.350 -0.006 0.000 0.268 582 T C 1.032 175.564 174.700 -0.281 0.000 1.035 582 T CA 1.370 63.397 62.100 -0.122 0.000 1.151 582 T CB -0.211 68.609 68.868 -0.080 0.000 0.862 582 T HN 0.241 nan 8.240 nan 0.000 0.438 583 H N 0.707 119.837 119.070 0.099 0.000 2.467 583 H HA 0.228 4.780 4.556 -0.006 0.000 0.275 583 H C 1.590 176.939 175.328 0.035 0.000 1.131 583 H CA -0.097 55.996 56.048 0.075 0.000 0.989 583 H CB 0.252 30.076 29.762 0.103 0.000 1.696 583 H HN 0.553 nan 8.280 nan 0.000 0.574 584 K N 0.328 120.773 120.400 0.075 0.000 2.280 584 K HA -0.081 4.235 4.320 -0.006 0.000 0.202 584 K C 0.848 177.490 176.600 0.070 0.000 1.047 584 K CA 1.096 57.416 56.287 0.056 0.000 0.942 584 K CB 0.343 32.784 32.500 -0.098 0.000 0.739 584 K HN 0.001 nan 8.250 nan 0.000 0.457 585 E N 1.300 121.530 120.200 0.050 0.000 2.371 585 E HA -0.068 4.278 4.350 -0.006 0.000 0.194 585 E C 0.841 177.471 176.600 0.051 0.000 1.012 585 E CA 0.747 57.176 56.400 0.047 0.000 0.860 585 E CB 0.163 29.883 29.700 0.034 0.000 0.811 585 E HN 0.538 nan 8.360 nan 0.000 0.502 586 D N -0.260 120.174 120.400 0.056 0.000 2.615 586 D HA 0.088 4.724 4.640 -0.006 0.000 0.259 586 D C 1.874 178.133 176.300 -0.068 0.000 0.999 586 D CA 0.049 54.050 54.000 0.002 0.000 0.938 586 D CB 0.558 41.364 40.800 0.010 0.000 1.121 586 D HN 0.091 nan 8.370 nan 0.000 0.487 587 I N -0.188 120.330 120.570 -0.087 0.000 4.139 587 I HA 0.045 4.211 4.170 -0.006 0.000 0.320 587 I C -0.034 175.998 176.117 -0.140 0.000 1.290 587 I CA -0.284 60.913 61.300 -0.172 0.000 1.253 587 I CB 0.758 38.528 38.000 -0.383 0.000 1.122 587 I HN -0.176 nan 8.210 nan 0.000 0.421 588 Y N 4.052 124.265 120.300 -0.145 0.000 2.712 588 Y HA 0.163 4.709 4.550 -0.006 0.000 0.333 588 Y C -0.319 175.445 175.900 -0.227 0.000 1.225 588 Y CA 0.275 58.272 58.100 -0.171 0.000 1.499 588 Y CB 0.334 38.729 38.460 -0.108 0.000 1.288 588 Y HN 0.033 nan 8.280 nan 0.000 0.575 589 R N 3.453 123.160 120.500 -1.322 0.000 2.621 589 R HA 0.235 4.572 4.340 -0.006 0.000 0.284 589 R C 0.478 175.943 176.300 -1.390 0.000 0.998 589 R CA -0.582 54.790 56.100 -1.213 0.000 0.895 589 R CB 1.867 31.370 30.300 -1.328 0.000 1.195 589 R HN 0.851 nan 8.270 nan 0.000 0.450 590 S N 1.181 116.397 115.700 -0.808 0.000 2.402 590 S HA -0.139 4.327 4.470 -0.006 0.000 0.229 590 S C 1.386 175.836 174.600 -0.249 0.000 1.021 590 S CA 1.289 59.272 58.200 -0.361 0.000 0.974 590 S CB -0.177 62.998 63.200 -0.042 0.000 0.800 590 S HN 0.702 nan 8.310 nan 0.000 0.484 591 Y N 0.871 121.054 120.300 -0.194 0.000 2.529 591 Y HA 0.684 5.230 4.550 -0.006 0.000 0.290 591 Y C 0.425 176.250 175.900 -0.125 0.000 1.177 591 Y CA -0.511 57.527 58.100 -0.104 0.000 1.305 591 Y CB -0.371 38.065 38.460 -0.039 0.000 1.047 591 Y HN 0.183 nan 8.280 nan 0.000 0.522 592 A N 0.849 123.372 122.820 -0.496 0.000 2.569 592 A HA 0.405 4.721 4.320 -0.006 0.000 0.290 592 A C -1.088 176.282 177.584 -0.356 0.000 1.136 592 A CA -0.980 50.840 52.037 -0.362 0.000 0.710 592 A CB 0.778 19.418 19.000 -0.601 0.000 1.303 592 A HN 0.353 nan 8.150 nan 0.000 0.413 593 N N 1.312 119.877 118.700 -0.224 0.000 3.228 593 N HA 0.334 5.071 4.740 -0.006 0.000 0.289 593 N C -0.919 174.450 175.510 -0.235 0.000 1.419 593 N CA -0.231 52.714 53.050 -0.175 0.000 1.088 593 N CB -0.145 38.295 38.487 -0.079 0.000 1.357 593 N HN 0.565 nan 8.380 nan 0.000 0.504 594 L N 3.238 124.256 121.223 -0.342 0.000 2.416 594 L HA 0.323 4.659 4.340 -0.006 0.000 0.272 594 L C 0.509 177.245 176.870 -0.224 0.000 1.161 594 L CA -0.059 54.562 54.840 -0.365 0.000 0.845 594 L CB 0.479 42.239 42.059 -0.497 0.000 1.119 594 L HN 0.394 nan 8.230 nan 0.000 0.464 595 I N -0.515 119.898 120.570 -0.262 0.000 3.042 595 I HA 1.042 5.208 4.170 -0.006 0.000 0.310 595 I C -0.114 175.972 176.117 -0.053 0.000 1.117 595 I CA -0.536 60.661 61.300 -0.172 0.000 1.003 595 I CB 2.501 40.326 38.000 -0.292 0.000 1.228 595 I HN 0.605 nan 8.210 nan 0.000 0.443 596 G N 2.082 110.914 108.800 0.054 0.000 2.341 596 G HA2 0.477 4.433 3.960 -0.006 0.000 0.299 596 G HA3 0.477 4.433 3.960 -0.006 0.000 0.299 596 G C -2.266 172.570 174.900 -0.107 0.000 1.274 596 G CA -0.820 44.322 45.100 0.069 0.000 0.853 596 G HN 0.803 nan 8.290 nan 0.000 0.493 597 K N 0.059 120.207 120.400 -0.420 0.000 2.482 597 K HA 0.705 5.022 4.320 -0.006 0.000 0.251 597 K C 0.097 176.194 176.600 -0.839 0.000 0.936 597 K CA -0.116 55.935 56.287 -0.394 0.000 0.791 597 K CB 1.785 34.249 32.500 -0.061 0.000 1.213 597 K HN 1.009 nan 8.250 nan 0.000 0.428 598 S N 1.204 116.568 115.700 -0.561 0.000 2.730 598 S HA 0.916 5.382 4.470 -0.006 0.000 0.284 598 S C -0.003 174.566 174.600 -0.052 0.000 1.153 598 S CA -0.445 57.542 58.200 -0.356 0.000 0.995 598 S CB 1.592 64.821 63.200 0.048 0.000 1.058 598 S HN 0.804 nan 8.310 nan 0.000 0.552 599 G N -0.156 108.712 108.800 0.114 0.000 2.761 599 G HA2 0.528 4.484 3.960 -0.006 0.000 0.296 599 G HA3 0.528 4.484 3.960 -0.006 0.000 0.296 599 G C -1.453 173.590 174.900 0.238 0.000 1.416 599 G CA -0.611 44.598 45.100 0.182 0.000 1.105 599 G HN 0.752 nan 8.290 nan 0.000 0.565 600 T N 0.742 115.405 114.554 0.181 0.000 2.949 600 T HA 0.743 5.089 4.350 -0.006 0.000 0.300 600 T C -0.100 174.677 174.700 0.129 0.000 0.988 600 T CA -0.022 62.159 62.100 0.135 0.000 0.993 600 T CB 1.422 70.327 68.868 0.062 0.000 0.984 600 T HN 1.258 nan 8.240 nan 0.000 0.442 601 A N 2.915 125.815 122.820 0.132 0.000 2.413 601 A HA 0.784 5.100 4.320 -0.006 0.000 0.307 601 A C -0.558 177.070 177.584 0.072 0.000 1.087 601 A CA -0.964 51.144 52.037 0.118 0.000 0.750 601 A CB 1.127 20.218 19.000 0.151 0.000 1.296 601 A HN 0.754 nan 8.150 nan 0.000 0.423 602 E N 1.946 122.185 120.200 0.065 0.000 2.194 602 E HA 0.316 4.662 4.350 -0.006 0.000 0.284 602 E C -0.353 176.261 176.600 0.024 0.000 1.035 602 E CA -0.538 55.884 56.400 0.038 0.000 0.836 602 E CB 0.981 30.709 29.700 0.046 0.000 1.070 602 E HN 0.605 nan 8.360 nan 0.000 0.401 603 L N 1.038 122.260 121.223 -0.002 0.000 2.780 603 L HA 0.102 4.438 4.340 -0.006 0.000 0.275 603 L C 0.447 177.310 176.870 -0.011 0.000 1.153 603 L CA -0.407 54.421 54.840 -0.020 0.000 0.993 603 L CB -0.347 41.678 42.059 -0.055 0.000 1.319 603 L HN 0.269 nan 8.230 nan 0.000 0.479 614 I N 2.247 122.807 120.570 -0.016 0.000 2.412 614 I HA 0.766 4.932 4.170 -0.006 0.000 0.296 614 I C 0.691 176.811 176.117 0.005 0.000 0.987 614 I CA -0.249 61.030 61.300 -0.035 0.000 1.180 614 I CB 1.340 39.332 38.000 -0.014 0.000 1.340 614 I HN 0.676 nan 8.210 nan 0.000 0.455 615 G N 4.880 113.653 108.800 -0.045 0.000 2.448 615 G HA2 0.595 4.551 3.960 -0.006 0.000 0.324 615 G HA3 0.595 4.551 3.960 -0.006 0.000 0.324 615 G C -2.051 172.813 174.900 -0.060 0.000 1.203 615 G CA -0.368 44.752 45.100 0.033 0.000 0.954 615 G HN 0.526 nan 8.290 nan 0.000 0.480 616 W N 0.126 121.465 121.300 0.065 0.000 2.936 616 W HA 0.717 5.373 4.660 -0.006 0.000 0.338 616 W C -1.218 175.330 176.519 0.048 0.000 1.121 616 W CA -0.749 56.617 57.345 0.035 0.000 1.209 616 W CB 2.770 32.213 29.460 -0.028 0.000 1.420 616 W HN 0.416 nan 8.180 nan 0.000 0.516 617 F N 3.767 123.868 119.950 0.251 0.000 2.651 617 F HA 0.539 5.062 4.527 -0.006 0.000 0.329 617 F C -1.217 174.641 175.800 0.097 0.000 1.186 617 F CA -0.674 57.387 58.000 0.101 0.000 1.046 617 F CB 0.816 39.807 39.000 -0.014 0.000 1.296 617 F HN 0.070 nan 8.300 nan 0.000 0.497 618 I N 4.905 125.410 120.570 -0.108 0.000 2.474 618 I HA 0.688 4.854 4.170 -0.006 0.000 0.294 618 I C -0.683 175.534 176.117 0.167 0.000 1.005 618 I CA -0.451 60.852 61.300 0.004 0.000 1.113 618 I CB 2.107 39.902 38.000 -0.341 0.000 1.289 618 I HN 0.613 nan 8.210 nan 0.000 0.436 619 S N 4.926 120.828 115.700 0.337 0.000 2.615 619 S HA 0.801 5.267 4.470 -0.006 0.000 0.269 619 S C -1.290 173.608 174.600 0.497 0.000 1.161 619 S CA -0.788 57.662 58.200 0.416 0.000 0.817 619 S CB 2.210 65.722 63.200 0.521 0.000 1.131 619 S HN 0.704 nan 8.310 nan 0.000 0.467 620 Y N -1.200 119.227 120.300 0.212 0.000 2.677 620 Y HA 0.722 5.268 4.550 -0.006 0.000 0.334 620 Y C -1.783 174.139 175.900 0.036 0.000 1.196 620 Y CA -1.020 57.193 58.100 0.188 0.000 1.059 620 Y CB 0.592 39.154 38.460 0.171 0.000 1.315 620 Y HN 0.643 nan 8.280 nan 0.000 0.455 621 D N 2.108 122.638 120.400 0.216 0.000 2.380 621 D HA 0.146 4.782 4.640 -0.006 0.000 0.230 621 D C 0.695 177.091 176.300 0.159 0.000 1.154 621 D CA -0.172 53.848 54.000 0.033 0.000 0.859 621 D CB 1.737 42.620 40.800 0.137 0.000 1.045 621 D HN 0.709 nan 8.370 nan 0.000 0.495 622 K N 2.737 123.120 120.400 -0.028 0.000 2.211 622 K HA -0.135 4.181 4.320 -0.006 0.000 0.204 622 K C 0.747 177.420 176.600 0.122 0.000 1.047 622 K CA 1.431 57.761 56.287 0.072 0.000 0.935 622 K CB 0.203 32.669 32.500 -0.056 0.000 0.728 622 K HN 0.307 nan 8.250 nan 0.000 0.452 623 D N -0.663 119.789 120.400 0.087 0.000 2.323 623 D HA -0.041 4.595 4.640 -0.006 0.000 0.209 623 D C -0.096 176.287 176.300 0.139 0.000 0.973 623 D CA 0.668 54.727 54.000 0.099 0.000 0.874 623 D CB 0.070 40.916 40.800 0.077 0.000 0.930 623 D HN 0.204 nan 8.370 nan 0.000 0.521 624 N N 0.071 118.886 118.700 0.193 0.000 2.697 624 N HA 0.082 4.819 4.740 -0.006 0.000 0.253 624 N C -2.685 172.984 175.510 0.265 0.000 1.604 624 N CA -1.144 52.033 53.050 0.213 0.000 0.772 624 N CB 1.042 39.683 38.487 0.257 0.000 1.267 624 N HN -0.229 nan 8.380 nan 0.000 0.510 625 P HA 0.084 nan 4.420 nan 0.000 0.262 625 P C -0.407 176.971 177.300 0.130 0.000 1.647 625 P CA 0.045 63.279 63.100 0.225 0.000 0.865 625 P CB -0.464 31.331 31.700 0.158 0.000 1.834 626 N N -0.553 118.288 118.700 0.235 0.000 2.353 626 N HA 0.029 4.765 4.740 -0.006 0.000 0.185 626 N C 0.451 176.192 175.510 0.385 0.000 1.098 626 N CA 0.106 53.340 53.050 0.307 0.000 0.872 626 N CB -0.038 38.628 38.487 0.299 0.000 0.970 626 N HN 0.264 nan 8.380 nan 0.000 0.467 627 M N 0.622 120.425 119.600 0.339 0.000 2.238 627 M HA 0.370 4.846 4.480 -0.006 0.000 0.278 627 M C -1.959 174.494 176.300 0.254 0.000 1.040 627 M CA -0.328 55.153 55.300 0.303 0.000 0.969 627 M CB 1.833 34.651 32.600 0.363 0.000 1.694 627 M HN -0.158 nan 8.290 nan 0.000 0.472 628 M N 5.382 125.069 119.600 0.145 0.000 2.268 628 M HA 0.533 5.009 4.480 -0.006 0.000 0.344 628 M C -0.933 175.440 176.300 0.121 0.000 1.106 628 M CA -0.393 55.000 55.300 0.155 0.000 1.010 628 M CB 2.192 34.813 32.600 0.035 0.000 1.649 628 M HN 0.815 nan 8.290 nan 0.000 0.443 629 M N 2.890 122.580 119.600 0.150 0.000 2.395 629 M HA 0.770 5.246 4.480 -0.006 0.000 0.307 629 M C -1.782 174.574 176.300 0.093 0.000 1.091 629 M CA -0.431 54.915 55.300 0.077 0.000 0.919 629 M CB 2.021 34.630 32.600 0.015 0.000 1.662 629 M HN 0.745 nan 8.290 nan 0.000 0.440 630 A N 5.752 128.615 122.820 0.072 0.000 2.319 630 A HA 0.755 5.071 4.320 -0.006 0.000 0.310 630 A C -1.321 176.332 177.584 0.114 0.000 1.152 630 A CA -0.702 51.417 52.037 0.136 0.000 0.783 630 A CB 0.851 19.957 19.000 0.177 0.000 1.184 630 A HN 0.723 nan 8.150 nan 0.000 0.474 631 I N 2.659 123.307 120.570 0.130 0.000 2.406 631 I HA 0.379 4.545 4.170 -0.006 0.000 0.290 631 I C -0.155 175.917 176.117 -0.076 0.000 0.999 631 I CA -0.344 60.968 61.300 0.021 0.000 1.124 631 I CB 1.340 39.349 38.000 0.015 0.000 1.289 631 I HN 0.817 nan 8.210 nan 0.000 0.441 632 N N 5.468 124.008 118.700 -0.267 0.000 2.296 632 N HA 0.673 5.409 4.740 -0.006 0.000 0.294 632 N C -1.824 173.506 175.510 -0.300 0.000 1.033 632 N CA -0.287 52.394 53.050 -0.614 0.000 0.839 632 N CB 2.463 40.286 38.487 -1.108 0.000 1.395 632 N HN 0.282 nan 8.380 nan 0.000 0.479 633 V N 2.650 122.431 119.914 -0.222 0.000 2.733 633 V HA 0.340 4.457 4.120 -0.006 0.000 0.306 633 V C -0.318 175.741 176.094 -0.058 0.000 1.084 633 V CA -0.900 61.377 62.300 -0.039 0.000 0.905 633 V CB 1.924 33.812 31.823 0.110 0.000 1.010 633 V HN 0.623 nan 8.190 nan 0.000 0.424 634 K N 2.558 122.946 120.400 -0.019 0.000 2.143 634 K HA 0.375 4.691 4.320 -0.006 0.000 0.272 634 K C -0.562 175.962 176.600 -0.127 0.000 1.001 634 K CA -0.179 56.022 56.287 -0.143 0.000 0.915 634 K CB 0.625 32.876 32.500 -0.415 0.000 1.047 634 K HN 0.817 nan 8.250 nan 0.000 0.458 635 D N 2.466 122.783 120.400 -0.139 0.000 2.872 635 D HA -0.110 4.526 4.640 -0.006 0.000 0.248 635 D C 0.398 176.608 176.300 -0.150 0.000 1.104 635 D CA 0.948 54.871 54.000 -0.128 0.000 0.784 635 D CB -1.193 39.530 40.800 -0.127 0.000 1.036 635 D HN 0.407 nan 8.370 nan 0.000 0.426 636 V N -1.241 118.599 119.914 -0.125 0.000 3.578 636 V HA -0.039 4.077 4.120 -0.006 0.000 0.290 636 V C 2.281 178.316 176.094 -0.098 0.000 1.376 636 V CA 0.385 62.596 62.300 -0.148 0.000 1.083 636 V CB 0.794 32.590 31.823 -0.045 0.000 0.911 636 V HN 0.278 nan 8.190 nan 0.000 0.433 637 Q N 1.076 120.829 119.800 -0.078 0.000 2.197 637 Q HA -0.247 4.090 4.340 -0.006 0.000 0.207 637 Q C 0.904 176.874 176.000 -0.050 0.000 0.984 637 Q CA 2.325 58.097 55.803 -0.052 0.000 0.869 637 Q CB -0.671 28.041 28.738 -0.043 0.000 0.906 637 Q HN 0.646 nan 8.270 nan 0.000 0.426 638 D N 0.595 120.951 120.400 -0.073 0.000 2.349 638 D HA 0.103 4.739 4.640 -0.006 0.000 0.214 638 D C 0.311 176.570 176.300 -0.068 0.000 1.063 638 D CA 0.185 54.149 54.000 -0.059 0.000 0.847 638 D CB 0.365 41.128 40.800 -0.062 0.000 0.933 638 D HN 0.392 nan 8.370 nan 0.000 0.513 639 K N -0.096 120.242 120.400 -0.103 0.000 2.514 639 K HA 0.330 4.647 4.320 -0.006 0.000 0.207 639 K C 0.743 177.363 176.600 0.033 0.000 1.035 639 K CA -0.097 56.132 56.287 -0.097 0.000 1.113 639 K CB 1.325 33.589 32.500 -0.393 0.000 0.846 639 K HN -0.016 nan 8.250 nan 0.000 0.491 640 G N 1.746 110.567 108.800 0.035 0.000 2.137 640 G HA2 -0.305 3.652 3.960 -0.006 0.000 0.237 640 G HA3 -0.305 3.652 3.960 -0.006 0.000 0.237 640 G C 0.482 175.439 174.900 0.095 0.000 1.002 640 G CA 0.115 45.261 45.100 0.077 0.000 0.702 640 G HN 0.122 nan 8.290 nan 0.000 0.515 641 M N -1.483 118.152 119.600 0.057 0.000 7.319 641 M HA -0.351 4.125 4.480 -0.006 0.000 0.313 641 M C 2.288 178.673 176.300 0.142 0.000 0.480 641 M CA 2.599 57.938 55.300 0.064 0.000 1.311 641 M CB -2.190 30.423 32.600 0.021 0.000 0.421 641 M HN 1.427 nan 8.290 nan 0.000 0.852 642 A N -0.323 122.600 122.820 0.172 0.000 2.125 642 A HA -0.003 4.313 4.320 -0.006 0.000 0.219 642 A C 2.152 179.858 177.584 0.203 0.000 1.156 642 A CA 2.484 54.650 52.037 0.216 0.000 0.671 642 A CB -0.672 18.479 19.000 0.250 0.000 0.794 642 A HN 0.717 nan 8.150 nan 0.000 0.459 643 S N -1.648 114.209 115.700 0.261 0.000 2.400 643 S HA -0.183 4.284 4.470 -0.006 0.000 0.232 643 S C 1.724 176.397 174.600 0.123 0.000 1.025 643 S CA 1.473 59.810 58.200 0.228 0.000 0.993 643 S CB -0.495 62.847 63.200 0.237 0.000 0.808 643 S HN 0.757 nan 8.310 nan 0.000 0.478 644 Y N 3.113 123.430 120.300 0.029 0.000 2.145 644 Y HA -0.129 4.418 4.550 -0.006 0.000 0.286 644 Y C 2.057 177.940 175.900 -0.029 0.000 1.145 644 Y CA 1.524 59.622 58.100 -0.003 0.000 1.148 644 Y CB -0.648 37.810 38.460 -0.002 0.000 0.981 644 Y HN 0.286 nan 8.280 nan 0.000 0.507 645 N N 0.153 118.867 118.700 0.023 0.000 2.166 645 N HA -0.208 4.528 4.740 -0.006 0.000 0.186 645 N C 1.962 177.363 175.510 -0.181 0.000 1.019 645 N CA 1.188 54.208 53.050 -0.051 0.000 0.856 645 N CB -0.367 38.202 38.487 0.137 0.000 0.993 645 N HN 0.476 nan 8.380 nan 0.000 0.426 646 A N 2.012 124.663 122.820 -0.281 0.000 1.902 646 A HA -0.144 4.172 4.320 -0.006 0.000 0.217 646 A C 2.159 179.500 177.584 -0.405 0.000 1.181 646 A CA 1.292 52.925 52.037 -0.674 0.000 0.623 646 A CB -0.319 18.246 19.000 -0.724 0.000 0.818 646 A HN 0.209 nan 8.150 nan 0.000 0.443 647 K N -0.587 119.655 120.400 -0.264 0.000 2.097 647 K HA -0.010 4.307 4.320 -0.006 0.000 0.205 647 K C 1.809 178.260 176.600 -0.247 0.000 1.050 647 K CA 1.323 57.484 56.287 -0.211 0.000 0.938 647 K CB -0.329 32.075 32.500 -0.161 0.000 0.718 647 K HN 0.520 nan 8.250 nan 0.000 0.442 648 I N 0.987 121.349 120.570 -0.346 0.000 2.226 648 I HA -0.303 3.864 4.170 -0.006 0.000 0.245 648 I C 2.125 178.108 176.117 -0.222 0.000 1.100 648 I CA 1.166 62.277 61.300 -0.315 0.000 1.374 648 I CB -0.151 37.629 38.000 -0.368 0.000 1.057 648 I HN 0.089 nan 8.210 nan 0.000 0.413 649 S N 0.636 116.210 115.700 -0.211 0.000 2.368 649 S HA -0.133 4.334 4.470 -0.006 0.000 0.225 649 S C 2.128 176.694 174.600 -0.057 0.000 1.030 649 S CA 1.331 59.436 58.200 -0.158 0.000 0.999 649 S CB -0.798 62.339 63.200 -0.105 0.000 0.844 649 S HN 0.644 nan 8.310 nan 0.000 0.459 650 G N 1.926 110.691 108.800 -0.057 0.000 2.440 650 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.218 650 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.218 650 G C 1.393 176.310 174.900 0.028 0.000 1.154 650 G CA 0.758 45.867 45.100 0.015 0.000 0.767 650 G HN 0.444 nan 8.290 nan 0.000 0.552 651 K N -0.103 120.268 120.400 -0.047 0.000 2.097 651 K HA 0.020 4.336 4.320 -0.006 0.000 0.205 651 K C 2.559 179.126 176.600 -0.054 0.000 1.050 651 K CA 0.878 57.139 56.287 -0.043 0.000 0.938 651 K CB -0.216 32.236 32.500 -0.080 0.000 0.718 651 K HN 0.226 nan 8.250 nan 0.000 0.442 652 V N 0.635 120.469 119.914 -0.135 0.000 2.358 652 V HA -0.248 3.868 4.120 -0.006 0.000 0.246 652 V C 1.869 177.860 176.094 -0.171 0.000 1.047 652 V CA 1.630 63.806 62.300 -0.206 0.000 1.035 652 V CB -0.571 31.042 31.823 -0.351 0.000 0.658 652 V HN 0.251 nan 8.190 nan 0.000 0.452 653 Y N 0.464 120.752 120.300 -0.020 0.000 2.181 653 Y HA -0.242 4.305 4.550 -0.006 0.000 0.288 653 Y C 2.576 178.560 175.900 0.141 0.000 1.146 653 Y CA 1.582 59.703 58.100 0.035 0.000 1.164 653 Y CB -0.315 38.079 38.460 -0.110 0.000 0.982 653 Y HN 0.298 nan 8.280 nan 0.000 0.515 654 D N 0.114 120.662 120.400 0.247 0.000 2.149 654 D HA -0.168 4.468 4.640 -0.006 0.000 0.198 654 D C 1.831 178.182 176.300 0.086 0.000 0.990 654 D CA 1.386 55.486 54.000 0.166 0.000 0.839 654 D CB -0.247 40.618 40.800 0.108 0.000 0.948 654 D HN 0.512 nan 8.370 nan 0.000 0.460 655 E N 0.082 120.317 120.200 0.059 0.000 2.072 655 E HA -0.058 4.288 4.350 -0.006 0.000 0.191 655 E C 2.347 178.980 176.600 0.055 0.000 0.985 655 E CA 0.437 56.853 56.400 0.028 0.000 0.801 655 E CB -0.023 29.670 29.700 -0.012 0.000 0.750 655 E HN 0.296 nan 8.360 nan 0.000 0.452 656 L N -0.398 120.882 121.223 0.095 0.000 2.217 656 L HA -0.098 4.238 4.340 -0.006 0.000 0.211 656 L C 1.399 178.400 176.870 0.218 0.000 1.107 656 L CA 0.731 55.647 54.840 0.127 0.000 0.783 656 L CB -0.085 41.960 42.059 -0.022 0.000 0.919 656 L HN 0.134 nan 8.230 nan 0.000 0.442 657 Y N -0.341 119.988 120.300 0.048 0.000 2.524 657 Y HA 0.141 4.687 4.550 -0.006 0.000 0.266 657 Y C 0.486 176.275 175.900 -0.185 0.000 1.180 657 Y CA -1.063 57.014 58.100 -0.038 0.000 1.244 657 Y CB -0.235 38.179 38.460 -0.075 0.000 1.125 657 Y HN 0.127 nan 8.280 nan 0.000 0.524 658 E N 0.888 121.094 120.200 0.011 0.000 2.183 658 E HA -0.349 3.997 4.350 -0.006 0.000 0.196 658 E C -0.382 176.135 176.600 -0.138 0.000 1.364 658 E CA 0.620 56.992 56.400 -0.048 0.000 0.700 658 E CB -1.566 28.111 29.700 -0.038 0.000 1.106 658 E HN 0.605 nan 8.360 nan 0.000 0.347 659 N N -1.492 117.084 118.700 -0.207 0.000 2.693 659 N HA -0.299 4.437 4.740 -0.006 0.000 0.249 659 N C 0.718 175.861 175.510 -0.610 0.000 1.119 659 N CA 2.076 54.937 53.050 -0.315 0.000 0.717 659 N CB -1.130 37.296 38.487 -0.102 0.000 1.071 659 N HN 0.806 nan 8.380 nan 0.000 0.555 660 G N -1.990 106.262 108.800 -0.913 0.000 2.218 660 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.216 660 G HA3 -0.316 3.640 3.960 -0.006 0.000 0.216 660 G C 0.755 175.549 174.900 -0.177 0.000 0.994 660 G CA 0.291 44.992 45.100 -0.664 0.000 0.637 660 G HN 0.459 nan 8.290 nan 0.000 0.505 661 N N 0.832 119.447 118.700 -0.141 0.000 2.459 661 N HA 0.148 4.884 4.740 -0.006 0.000 0.181 661 N C 0.976 176.462 175.510 -0.041 0.000 1.046 661 N CA 1.564 54.578 53.050 -0.061 0.000 0.904 661 N CB 0.016 38.472 38.487 -0.052 0.000 0.964 661 N HN 0.875 nan 8.380 nan 0.000 0.444 662 K N -1.811 118.560 120.400 -0.049 0.000 2.507 662 K HA 0.518 4.834 4.320 -0.006 0.000 0.284 662 K C -1.497 175.033 176.600 -0.117 0.000 1.038 662 K CA -1.009 55.241 56.287 -0.061 0.000 0.903 662 K CB 1.132 33.590 32.500 -0.070 0.000 1.531 662 K HN -0.406 nan 8.250 nan 0.000 0.430 663 K N 1.306 121.587 120.400 -0.198 0.000 2.450 663 K HA 0.247 4.563 4.320 -0.006 0.000 0.257 663 K C -1.604 174.720 176.600 -0.460 0.000 0.953 663 K CA -0.669 55.364 56.287 -0.423 0.000 0.844 663 K CB 0.739 33.146 32.500 -0.155 0.000 1.103 663 K HN 0.574 nan 8.250 nan 0.000 0.429 664 Y N 2.398 122.151 120.300 -0.913 0.000 2.969 664 Y HA -0.085 4.462 4.550 -0.006 0.000 0.339 664 Y C -0.109 175.669 175.900 -0.203 0.000 1.272 664 Y CA 0.746 58.593 58.100 -0.422 0.000 1.577 664 Y CB 0.459 38.760 38.460 -0.266 0.000 1.234 664 Y HN 0.522 nan 8.280 nan 0.000 0.590 665 D N 7.101 127.022 120.400 -0.798 0.000 2.549 665 D HA 0.090 4.726 4.640 -0.006 0.000 0.251 665 D C 0.790 176.589 176.300 -0.836 0.000 1.153 665 D CA -0.482 53.122 54.000 -0.660 0.000 0.861 665 D CB 0.793 41.401 40.800 -0.319 0.000 1.207 665 D HN 0.714 nan 8.370 nan 0.000 0.543 666 I N 0.258 120.364 120.570 -0.773 0.000 2.423 666 I HA -0.093 4.073 4.170 -0.006 0.000 0.254 666 I C 0.174 176.137 176.117 -0.256 0.000 1.151 666 I CA 1.140 62.164 61.300 -0.460 0.000 1.421 666 I CB 0.129 37.942 38.000 -0.311 0.000 1.079 666 I HN 0.050 nan 8.210 nan 0.000 0.431 667 D N 1.653 121.909 120.400 -0.240 0.000 2.460 667 D HA 0.132 4.768 4.640 -0.006 0.000 0.229 667 D C 0.422 176.649 176.300 -0.122 0.000 1.170 667 D CA 0.137 54.045 54.000 -0.153 0.000 0.827 667 D CB 0.221 40.941 40.800 -0.134 0.000 0.973 667 D HN 0.666 nan 8.370 nan 0.000 0.496 668 E N 0.000 120.120 120.200 -0.133 0.000 2.725 668 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 668 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 668 E CB 0.000 29.640 29.700 -0.101 0.000 0.812 668 E HN 0.000 nan 8.360 nan 0.000 0.440