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 3erc_1_D DATA FIRST_RESID 12 DATA SEQUENCE NITLKIIETY LGRVPSVNEY HMLKSQARNI QKITVFNKDI FVSLVKKNKK DATA SEQUENCE RFFSDVNTSA SEIKDRILSY FSKQTQTYNI GKLFTIIELQ SVLVTTYTDI DATA SEQUENCE LGVLTIXXXX XXXXXXXXNV TSMEELARDM LNSMNVAVXX XXXXXXXXXV DATA SEQUENCE SSLVKNVNKL MEEYLRRHNK SCICYGSYSL YLINPNIRYG DIDILQTNSR DATA SEQUENCE TFLIDLAFLI KFITGNNIIL SKIPYLRNYM VIKDENDNHI IDSFNIRQDT DATA SEQUENCE MNVVPKIFID NIYIVDPTFQ LLNMIKMFSQ IDRLEDLSKD PEKFNARMAT DATA SEQUENCE MLEYVRYTHG IVFDGKRNNM PMKCIIDENN RIVTVTTKDY FSFKKCLVYL DATA SEQUENCE DENVLSSDIL DLNADTSCDF ESVTNSVYLI HDNIMYTYFS NTILLSDKGK DATA SEQUENCE VHEISARGLC AHILLYQMLT SGEYKQCLSD LLNSMMNRDK IPIYSHTERD DATA SEQUENCE KKPGRHGFIN IEKDIIVF 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.555 175.510 0.075 0.000 1.280 12 N CA 0.000 53.084 53.050 0.058 0.000 0.885 12 N CB 0.000 38.525 38.487 0.062 0.000 1.341 13 I N 0.603 121.208 120.570 0.059 0.000 2.367 13 I HA -0.243 3.907 4.170 -0.034 0.000 0.256 13 I C 1.960 178.115 176.117 0.063 0.000 1.132 13 I CA 1.744 63.076 61.300 0.054 0.000 1.397 13 I CB -1.730 36.294 38.000 0.040 0.000 1.074 13 I HN 0.643 nan 8.210 nan 0.000 0.435 14 T N 1.147 115.754 114.554 0.087 0.000 2.639 14 T HA -0.132 4.198 4.350 -0.034 0.000 0.261 14 T C 2.135 176.910 174.700 0.126 0.000 1.053 14 T CA 0.781 62.932 62.100 0.084 0.000 1.158 14 T CB -0.510 68.432 68.868 0.123 0.000 0.863 14 T HN 0.284 nan 8.240 nan 0.000 0.413 15 L N 0.805 122.202 121.223 0.290 0.000 2.081 15 L HA -0.208 4.112 4.340 -0.034 0.000 0.212 15 L C 2.609 179.579 176.870 0.167 0.000 1.080 15 L CA 1.586 56.645 54.840 0.366 0.000 0.754 15 L CB -0.302 41.926 42.059 0.281 0.000 0.893 15 L HN 0.191 nan 8.230 nan 0.000 0.433 16 K N 0.185 120.653 120.400 0.114 0.000 1.988 16 K HA -0.247 4.053 4.320 -0.034 0.000 0.221 16 K C 1.966 178.612 176.600 0.077 0.000 1.053 16 K CA 1.703 58.038 56.287 0.079 0.000 0.959 16 K CB -0.689 31.849 32.500 0.063 0.000 0.728 16 K HN 0.303 nan 8.250 nan 0.000 0.447 17 I N 1.456 122.064 120.570 0.062 0.000 2.236 17 I HA -0.275 3.875 4.170 -0.034 0.000 0.249 17 I C 2.400 178.561 176.117 0.074 0.000 1.102 17 I CA 1.344 62.677 61.300 0.055 0.000 1.365 17 I CB -1.128 36.877 38.000 0.009 0.000 1.051 17 I HN 0.179 nan 8.210 nan 0.000 0.420 18 I N 0.211 120.811 120.570 0.049 0.000 2.394 18 I HA -0.223 3.926 4.170 -0.034 0.000 0.251 18 I C 2.359 178.549 176.117 0.122 0.000 1.136 18 I CA 1.150 62.485 61.300 0.058 0.000 1.425 18 I CB -0.279 37.726 38.000 0.008 0.000 1.079 18 I HN 0.318 nan 8.210 nan 0.000 0.425 19 E N 0.268 120.531 120.200 0.106 0.000 2.102 19 E HA -0.076 4.253 4.350 -0.034 0.000 0.190 19 E C 2.003 178.654 176.600 0.084 0.000 0.971 19 E CA 1.081 57.533 56.400 0.088 0.000 0.821 19 E CB 0.033 29.775 29.700 0.070 0.000 0.777 19 E HN 0.363 nan 8.360 nan 0.000 0.460 20 T N 0.526 115.137 114.554 0.094 0.000 2.977 20 T HA -0.166 4.164 4.350 -0.034 0.000 0.271 20 T C 1.289 176.057 174.700 0.113 0.000 1.105 20 T CA 1.064 63.217 62.100 0.088 0.000 1.116 20 T CB -0.174 68.749 68.868 0.092 0.000 0.878 20 T HN 0.245 nan 8.240 nan 0.000 0.509 21 Y N 0.456 120.765 120.300 0.016 0.000 2.422 21 Y HA 0.369 4.899 4.550 -0.034 0.000 0.291 21 Y C 1.782 177.684 175.900 0.003 0.000 1.144 21 Y CA 0.269 58.374 58.100 0.009 0.000 1.208 21 Y CB -0.082 38.371 38.460 -0.013 0.000 1.195 21 Y HN 0.004 nan 8.280 nan 0.000 0.535 22 L N 0.178 121.452 121.223 0.085 0.000 2.465 22 L HA 0.034 4.353 4.340 -0.034 0.000 0.224 22 L C 1.206 178.066 176.870 -0.017 0.000 1.145 22 L CA 1.092 55.944 54.840 0.021 0.000 0.834 22 L CB -1.013 41.099 42.059 0.089 0.000 0.944 22 L HN 0.615 nan 8.230 nan 0.000 0.451 23 G N 1.948 110.736 108.800 -0.020 0.000 2.356 23 G HA2 -0.309 3.631 3.960 -0.034 0.000 0.296 23 G HA3 -0.309 3.631 3.960 -0.034 0.000 0.296 23 G C 0.197 175.107 174.900 0.017 0.000 1.022 23 G CA 0.918 46.010 45.100 -0.013 0.000 0.961 23 G HN 0.676 nan 8.290 nan 0.000 0.510 24 R N -4.101 116.416 120.500 0.028 0.000 3.214 24 R HA 0.386 4.705 4.340 -0.034 0.000 0.283 24 R C -0.897 175.421 176.300 0.029 0.000 0.945 24 R CA -0.802 55.313 56.100 0.025 0.000 0.817 24 R CB 0.117 30.432 30.300 0.026 0.000 1.393 24 R HN 0.536 nan 8.270 nan 0.000 0.523 25 V N 1.677 121.599 119.914 0.014 0.000 2.583 25 V HA 0.423 4.523 4.120 -0.034 0.000 0.287 25 V C -1.760 174.348 176.094 0.023 0.000 1.051 25 V CA -1.290 61.023 62.300 0.023 0.000 1.010 25 V CB 0.844 32.670 31.823 0.005 0.000 0.988 25 V HN 0.671 nan 8.190 nan 0.000 0.478 26 P HA 0.234 nan 4.420 nan 0.000 0.285 26 P C -0.142 177.195 177.300 0.063 0.000 1.259 26 P CA -0.223 62.923 63.100 0.078 0.000 0.794 26 P CB 1.300 33.096 31.700 0.159 0.000 0.940 27 S N 1.731 117.449 115.700 0.031 0.000 2.606 27 S HA 0.042 4.491 4.470 -0.034 0.000 0.257 27 S C 1.644 176.280 174.600 0.061 0.000 1.327 27 S CA -0.491 57.720 58.200 0.018 0.000 0.984 27 S CB -0.462 62.733 63.200 -0.007 0.000 0.941 27 S HN 0.247 nan 8.310 nan 0.000 0.576 28 V N 1.277 121.213 119.914 0.036 0.000 2.278 28 V HA -0.239 3.861 4.120 -0.034 0.000 0.251 28 V C 2.612 178.766 176.094 0.100 0.000 1.062 28 V CA 2.579 64.904 62.300 0.041 0.000 1.038 28 V CB -1.676 30.155 31.823 0.013 0.000 0.646 28 V HN 0.936 nan 8.190 nan 0.000 0.447 29 N N 0.263 119.022 118.700 0.098 0.000 2.124 29 N HA -0.139 4.580 4.740 -0.034 0.000 0.189 29 N C 1.797 177.416 175.510 0.180 0.000 1.050 29 N CA 1.716 54.850 53.050 0.141 0.000 0.848 29 N CB -0.354 38.197 38.487 0.107 0.000 1.027 29 N HN 0.508 nan 8.380 nan 0.000 0.435 30 E N -0.930 119.343 120.200 0.121 0.000 2.277 30 E HA -0.353 3.976 4.350 -0.034 0.000 0.216 30 E C 1.613 178.265 176.600 0.087 0.000 1.068 30 E CA 1.757 58.205 56.400 0.081 0.000 0.866 30 E CB -0.416 29.312 29.700 0.047 0.000 0.749 30 E HN 0.490 nan 8.360 nan 0.000 0.465 31 Y N 0.656 120.986 120.300 0.050 0.000 2.034 31 Y HA -0.342 4.188 4.550 -0.034 0.000 0.269 31 Y C 2.550 178.503 175.900 0.088 0.000 1.125 31 Y CA 2.481 60.613 58.100 0.053 0.000 1.097 31 Y CB -0.765 37.729 38.460 0.058 0.000 0.978 31 Y HN 0.139 nan 8.280 nan 0.000 0.480 32 H N -0.236 118.976 119.070 0.238 0.000 2.330 32 H HA -0.276 4.259 4.556 -0.034 0.000 0.290 32 H C 1.994 177.364 175.328 0.070 0.000 1.111 32 H CA 2.832 58.970 56.048 0.151 0.000 1.226 32 H CB -0.304 29.549 29.762 0.151 0.000 1.355 32 H HN 0.288 nan 8.280 nan 0.000 0.485 33 M N -0.111 119.518 119.600 0.048 0.000 2.315 33 M HA -0.147 4.312 4.480 -0.034 0.000 0.264 33 M C 2.663 179.042 176.300 0.131 0.000 1.075 33 M CA 1.500 56.879 55.300 0.132 0.000 1.093 33 M CB -1.329 31.453 32.600 0.303 0.000 1.251 33 M HN 0.347 nan 8.290 nan 0.000 0.449 34 L N -0.019 121.139 121.223 -0.109 0.000 2.187 34 L HA -0.227 4.093 4.340 -0.034 0.000 0.213 34 L C 2.505 179.236 176.870 -0.231 0.000 1.100 34 L CA 1.140 55.816 54.840 -0.272 0.000 0.765 34 L CB -1.012 40.827 42.059 -0.367 0.000 0.904 34 L HN 0.454 nan 8.230 nan 0.000 0.437 35 K N 0.884 121.093 120.400 -0.319 0.000 2.127 35 K HA -0.327 3.973 4.320 -0.034 0.000 0.212 35 K C 2.282 178.765 176.600 -0.196 0.000 1.050 35 K CA 2.308 58.368 56.287 -0.378 0.000 0.929 35 K CB -0.156 32.125 32.500 -0.364 0.000 0.715 35 K HN 0.510 nan 8.250 nan 0.000 0.457 36 S N 0.546 116.172 115.700 -0.124 0.000 2.356 36 S HA -0.144 4.306 4.470 -0.034 0.000 0.223 36 S C 1.149 175.718 174.600 -0.053 0.000 1.032 36 S CA 0.723 58.884 58.200 -0.065 0.000 1.005 36 S CB -0.296 62.890 63.200 -0.023 0.000 0.867 36 S HN 0.313 nan 8.310 nan 0.000 0.449 37 Q N 2.308 122.080 119.800 -0.047 0.000 2.892 37 Q HA 0.444 4.764 4.340 -0.034 0.000 0.237 37 Q C 1.205 177.124 176.000 -0.134 0.000 1.157 37 Q CA 0.380 56.135 55.803 -0.081 0.000 0.939 37 Q CB -0.989 27.678 28.738 -0.118 0.000 1.715 37 Q HN 0.622 nan 8.270 nan 0.000 0.451 38 A N 1.444 124.206 122.820 -0.097 0.000 3.002 38 A HA -0.208 4.091 4.320 -0.034 0.000 0.169 38 A C 1.853 179.388 177.584 -0.082 0.000 0.967 38 A CA 1.217 53.203 52.037 -0.086 0.000 1.052 38 A CB -0.330 18.638 19.000 -0.054 0.000 0.833 38 A HN 0.500 nan 8.150 nan 0.000 0.565 39 R N -0.613 119.856 120.500 -0.050 0.000 2.154 39 R HA -0.206 4.114 4.340 -0.034 0.000 0.248 39 R C 2.037 178.307 176.300 -0.050 0.000 1.155 39 R CA 1.863 57.942 56.100 -0.034 0.000 0.979 39 R CB -0.531 29.759 30.300 -0.017 0.000 0.869 39 R HN 0.725 nan 8.270 nan 0.000 0.452 40 N N 0.281 118.939 118.700 -0.071 0.000 2.027 40 N HA -0.225 4.495 4.740 -0.034 0.000 0.200 40 N C 1.629 177.062 175.510 -0.128 0.000 1.042 40 N CA 1.839 54.837 53.050 -0.087 0.000 0.871 40 N CB -0.270 38.161 38.487 -0.093 0.000 1.063 40 N HN 0.209 nan 8.380 nan 0.000 0.438 41 I N 0.395 120.828 120.570 -0.227 0.000 2.252 41 I HA -0.257 3.892 4.170 -0.034 0.000 0.245 41 I C 2.576 178.618 176.117 -0.125 0.000 1.102 41 I CA 0.968 62.035 61.300 -0.388 0.000 1.385 41 I CB -0.309 37.326 38.000 -0.608 0.000 1.064 41 I HN 0.306 nan 8.210 nan 0.000 0.414 42 Q N 1.537 121.298 119.800 -0.065 0.000 1.993 42 Q HA -0.257 4.062 4.340 -0.034 0.000 0.202 42 Q C 2.215 178.254 176.000 0.065 0.000 0.984 42 Q CA 1.847 57.661 55.803 0.019 0.000 0.837 42 Q CB 0.007 28.751 28.738 0.009 0.000 0.902 42 Q HN 0.428 nan 8.270 nan 0.000 0.423 43 K N 0.320 120.746 120.400 0.043 0.000 2.034 43 K HA -0.190 4.110 4.320 -0.034 0.000 0.214 43 K C 2.236 178.912 176.600 0.127 0.000 1.051 43 K CA 1.863 58.194 56.287 0.074 0.000 0.931 43 K CB -0.436 32.080 32.500 0.027 0.000 0.715 43 K HN 0.303 nan 8.250 nan 0.000 0.446 44 I N 1.130 121.755 120.570 0.092 0.000 2.181 44 I HA -0.384 3.766 4.170 -0.034 0.000 0.247 44 I C 2.251 178.574 176.117 0.344 0.000 1.081 44 I CA 1.629 63.036 61.300 0.178 0.000 1.340 44 I CB -0.804 37.337 38.000 0.236 0.000 1.036 44 I HN 0.326 nan 8.210 nan 0.000 0.417 45 T N 0.666 115.395 114.554 0.290 0.000 2.643 45 T HA -0.059 4.270 4.350 -0.034 0.000 0.256 45 T C 1.333 176.166 174.700 0.222 0.000 1.061 45 T CA 0.963 63.221 62.100 0.263 0.000 1.163 45 T CB -0.452 68.546 68.868 0.218 0.000 0.865 45 T HN 0.114 nan 8.240 nan 0.000 0.407 46 V N 2.502 122.522 119.914 0.178 0.000 3.016 46 V HA 0.194 4.294 4.120 -0.034 0.000 0.344 46 V C -0.263 175.951 176.094 0.200 0.000 1.457 46 V CA 0.097 62.482 62.300 0.141 0.000 1.568 46 V CB -1.954 29.930 31.823 0.102 0.000 1.224 46 V HN 0.364 nan 8.190 nan 0.000 0.450 47 F N 1.520 121.505 119.950 0.057 0.000 2.507 47 F HA 0.491 4.998 4.527 -0.033 0.000 0.328 47 F C 0.102 175.915 175.800 0.021 0.000 1.136 47 F CA -1.375 56.661 58.000 0.060 0.000 0.930 47 F CB 1.006 40.070 39.000 0.107 0.000 1.166 47 F HN 0.101 nan 8.300 nan 0.000 0.436 48 N N 5.812 124.188 118.700 -0.541 0.000 2.434 48 N HA -0.026 4.694 4.740 -0.034 0.000 0.268 48 N C 0.729 175.811 175.510 -0.713 0.000 1.256 48 N CA 0.271 53.028 53.050 -0.487 0.000 0.914 48 N CB 0.851 39.145 38.487 -0.322 0.000 1.088 48 N HN 0.671 nan 8.380 nan 0.000 0.478 49 K N 3.177 123.312 120.400 -0.441 0.000 2.076 49 K HA -0.057 4.243 4.320 -0.034 0.000 0.204 49 K C 0.999 177.452 176.600 -0.246 0.000 1.051 49 K CA 0.802 56.830 56.287 -0.432 0.000 0.949 49 K CB -0.224 32.034 32.500 -0.403 0.000 0.726 49 K HN 0.580 nan 8.250 nan 0.000 0.443 50 D N 1.724 122.014 120.400 -0.183 0.000 2.242 50 D HA -0.217 4.403 4.640 -0.034 0.000 0.193 50 D C 2.097 178.373 176.300 -0.041 0.000 1.005 50 D CA 1.474 55.416 54.000 -0.097 0.000 0.856 50 D CB -0.562 40.188 40.800 -0.083 0.000 1.001 50 D HN 0.128 nan 8.370 nan 0.000 0.452 51 I N 0.335 120.863 120.570 -0.070 0.000 2.182 51 I HA -0.332 3.817 4.170 -0.034 0.000 0.248 51 I C 2.404 178.559 176.117 0.063 0.000 1.073 51 I CA 1.099 62.383 61.300 -0.028 0.000 1.335 51 I CB -0.357 37.592 38.000 -0.085 0.000 1.031 51 I HN -0.049 nan 8.210 nan 0.000 0.420 52 F N 1.381 121.266 119.950 -0.108 0.000 2.060 52 F HA -0.165 4.341 4.527 -0.035 0.000 0.295 52 F C 2.454 178.260 175.800 0.010 0.000 1.120 52 F CA 1.528 59.529 58.000 0.002 0.000 1.205 52 F CB -0.793 38.183 39.000 -0.040 0.000 0.986 52 F HN -0.238 nan 8.300 nan 0.000 0.470 53 V N 0.465 120.553 119.914 0.290 0.000 2.363 53 V HA -0.385 3.714 4.120 -0.034 0.000 0.254 53 V C 2.481 178.663 176.094 0.147 0.000 1.074 53 V CA 2.392 64.773 62.300 0.134 0.000 1.069 53 V CB -1.376 30.440 31.823 -0.012 0.000 0.659 53 V HN 0.579 nan 8.190 nan 0.000 0.455 54 S N -1.284 114.493 115.700 0.128 0.000 2.478 54 S HA 0.111 4.560 4.470 -0.034 0.000 0.222 54 S C 1.800 176.485 174.600 0.143 0.000 1.008 54 S CA 0.536 58.800 58.200 0.107 0.000 0.928 54 S CB -0.203 63.036 63.200 0.065 0.000 0.781 54 S HN 0.517 nan 8.310 nan 0.000 0.518 55 L N 1.100 122.431 121.223 0.181 0.000 2.131 55 L HA 0.049 4.368 4.340 -0.034 0.000 0.206 55 L C 2.433 179.470 176.870 0.278 0.000 1.087 55 L CA 0.666 55.632 54.840 0.210 0.000 0.767 55 L CB -0.490 41.706 42.059 0.229 0.000 0.917 55 L HN 0.234 nan 8.230 nan 0.000 0.441 56 V N -0.087 120.004 119.914 0.294 0.000 2.515 56 V HA -0.232 3.867 4.120 -0.034 0.000 0.250 56 V C 2.376 178.606 176.094 0.227 0.000 1.058 56 V CA 1.497 63.970 62.300 0.288 0.000 1.064 56 V CB -0.483 31.555 31.823 0.358 0.000 0.675 56 V HN 0.410 nan 8.190 nan 0.000 0.461 57 K N 0.492 121.008 120.400 0.193 0.000 1.984 57 K HA -0.193 4.106 4.320 -0.034 0.000 0.209 57 K C 2.248 178.951 176.600 0.172 0.000 1.046 57 K CA 1.563 57.942 56.287 0.153 0.000 0.934 57 K CB -0.277 32.291 32.500 0.113 0.000 0.717 57 K HN 0.271 nan 8.250 nan 0.000 0.438 58 K N 1.323 121.824 120.400 0.167 0.000 2.218 58 K HA -0.237 4.062 4.320 -0.034 0.000 0.205 58 K C 1.675 178.412 176.600 0.228 0.000 1.046 58 K CA 1.741 58.127 56.287 0.164 0.000 0.933 58 K CB -0.082 32.503 32.500 0.141 0.000 0.728 58 K HN 0.223 nan 8.250 nan 0.000 0.454 59 N N -0.215 118.661 118.700 0.293 0.000 2.197 59 N HA -0.149 4.570 4.740 -0.034 0.000 0.184 59 N C 1.764 177.576 175.510 0.503 0.000 1.030 59 N CA 0.305 53.617 53.050 0.437 0.000 0.851 59 N CB 0.008 38.739 38.487 0.408 0.000 1.003 59 N HN -0.045 nan 8.380 nan 0.000 0.430 60 K N 1.317 121.945 120.400 0.380 0.000 2.056 60 K HA -0.217 4.082 4.320 -0.034 0.000 0.225 60 K C -0.149 176.675 176.600 0.373 0.000 1.053 60 K CA 1.641 58.150 56.287 0.370 0.000 0.966 60 K CB -0.461 32.166 32.500 0.212 0.000 0.735 60 K HN 0.297 nan 8.250 nan 0.000 0.455 61 K N 1.019 121.564 120.400 0.241 0.000 2.171 61 K HA 0.080 4.379 4.320 -0.034 0.000 0.274 61 K C 0.823 177.491 176.600 0.113 0.000 1.110 61 K CA -0.022 56.356 56.287 0.152 0.000 0.952 61 K CB 0.869 33.429 32.500 0.101 0.000 1.309 61 K HN 0.161 nan 8.250 nan 0.000 0.414 62 R N 0.914 121.447 120.500 0.055 0.000 1.660 62 R HA -0.028 4.291 4.340 -0.034 0.000 0.029 62 R C -0.052 175.923 176.300 -0.543 0.000 0.821 62 R CA 0.602 56.556 56.100 -0.242 0.000 3.494 62 R CB -0.131 30.056 30.300 -0.188 0.000 0.778 62 R HN 0.483 nan 8.270 nan 0.000 0.576 63 F N -1.251 118.657 119.950 -0.071 0.000 2.876 63 F HA 0.408 4.915 4.527 -0.033 0.000 0.344 63 F C 0.509 175.814 175.800 -0.825 0.000 1.029 63 F CA 0.009 57.750 58.000 -0.432 0.000 1.154 63 F CB 0.601 39.283 39.000 -0.529 0.000 1.040 63 F HN -0.151 nan 8.300 nan 0.000 0.576 64 F N -0.333 119.764 119.950 0.245 0.000 2.790 64 F HA 0.228 4.734 4.527 -0.035 0.000 0.371 64 F C 1.690 177.556 175.800 0.109 0.000 1.293 64 F CA -0.446 57.649 58.000 0.158 0.000 1.205 64 F CB -0.258 38.837 39.000 0.158 0.000 1.047 64 F HN -0.107 nan 8.300 nan 0.000 0.510 65 S N -0.723 115.074 115.700 0.162 0.000 2.399 65 S HA -0.204 4.245 4.470 -0.034 0.000 0.231 65 S C 1.083 175.744 174.600 0.102 0.000 1.022 65 S CA 1.377 59.646 58.200 0.114 0.000 0.983 65 S CB -0.480 62.748 63.200 0.047 0.000 0.803 65 S HN 0.539 nan 8.310 nan 0.000 0.480 66 D N 1.890 122.346 120.400 0.093 0.000 3.085 66 D HA 0.246 4.865 4.640 -0.034 0.000 0.243 66 D C -0.304 176.058 176.300 0.103 0.000 1.232 66 D CA -0.230 53.817 54.000 0.078 0.000 0.913 66 D CB 0.040 40.872 40.800 0.053 0.000 1.108 66 D HN 0.234 nan 8.370 nan 0.000 0.468 67 V N 0.967 120.951 119.914 0.117 0.000 2.864 67 V HA 0.178 4.278 4.120 -0.034 0.000 0.314 67 V C 0.584 176.723 176.094 0.075 0.000 1.073 67 V CA -1.129 61.238 62.300 0.112 0.000 0.956 67 V CB 2.036 33.951 31.823 0.153 0.000 1.023 67 V HN 0.237 nan 8.190 nan 0.000 0.435 68 N N 2.751 121.487 118.700 0.059 0.000 2.878 68 N HA 0.087 4.807 4.740 -0.034 0.000 0.282 68 N C 0.143 175.674 175.510 0.034 0.000 1.284 68 N CA 0.000 53.074 53.050 0.040 0.000 1.053 68 N CB 0.051 38.557 38.487 0.031 0.000 1.382 68 N HN 0.886 nan 8.380 nan 0.000 0.529 69 T N -2.731 111.847 114.554 0.040 0.000 2.901 69 T HA 0.622 4.951 4.350 -0.034 0.000 0.293 69 T C 0.057 174.775 174.700 0.029 0.000 1.084 69 T CA -0.894 61.224 62.100 0.030 0.000 1.008 69 T CB 2.061 70.948 68.868 0.031 0.000 1.170 69 T HN 0.104 nan 8.240 nan 0.000 0.509 70 S N -0.104 115.606 115.700 0.017 0.000 2.600 70 S HA 0.725 5.174 4.470 -0.034 0.000 0.300 70 S C 1.492 176.098 174.600 0.010 0.000 1.087 70 S CA -0.456 57.753 58.200 0.015 0.000 0.965 70 S CB 1.394 64.599 63.200 0.008 0.000 1.089 70 S HN 1.197 nan 8.310 nan 0.000 0.496 71 A N 1.695 124.523 122.820 0.014 0.000 1.917 71 A HA -0.045 4.254 4.320 -0.034 0.000 0.219 71 A C 2.268 179.848 177.584 -0.007 0.000 1.182 71 A CA 2.246 54.289 52.037 0.011 0.000 0.633 71 A CB -1.333 17.676 19.000 0.016 0.000 0.819 71 A HN 0.908 nan 8.150 nan 0.000 0.448 72 S N -1.444 114.249 115.700 -0.011 0.000 2.446 72 S HA -0.059 4.391 4.470 -0.034 0.000 0.225 72 S C 1.917 176.498 174.600 -0.033 0.000 1.016 72 S CA 1.075 59.261 58.200 -0.022 0.000 0.943 72 S CB -0.207 62.983 63.200 -0.017 0.000 0.786 72 S HN 0.711 nan 8.310 nan 0.000 0.508 73 E N 0.632 120.816 120.200 -0.027 0.000 2.016 73 E HA -0.087 4.243 4.350 -0.034 0.000 0.190 73 E C 1.867 178.434 176.600 -0.055 0.000 0.985 73 E CA 1.108 57.488 56.400 -0.033 0.000 0.802 73 E CB -0.166 29.523 29.700 -0.018 0.000 0.762 73 E HN 0.340 nan 8.360 nan 0.000 0.448 74 I N 1.932 122.473 120.570 -0.048 0.000 2.076 74 I HA -0.308 3.841 4.170 -0.034 0.000 0.237 74 I C 2.590 178.624 176.117 -0.138 0.000 1.059 74 I CA 1.654 62.907 61.300 -0.079 0.000 1.317 74 I CB -1.262 36.722 38.000 -0.027 0.000 1.037 74 I HN 0.262 nan 8.210 nan 0.000 0.398 75 K N 0.447 120.789 120.400 -0.096 0.000 2.148 75 K HA -0.331 3.969 4.320 -0.034 0.000 0.213 75 K C 1.831 178.338 176.600 -0.154 0.000 1.050 75 K CA 2.565 58.785 56.287 -0.112 0.000 0.932 75 K CB -0.217 32.242 32.500 -0.067 0.000 0.717 75 K HN 0.297 nan 8.250 nan 0.000 0.462 76 D N -0.316 120.008 120.400 -0.127 0.000 2.088 76 D HA -0.149 4.471 4.640 -0.034 0.000 0.196 76 D C 1.737 177.929 176.300 -0.180 0.000 0.983 76 D CA 1.739 55.667 54.000 -0.120 0.000 0.846 76 D CB -0.089 40.661 40.800 -0.083 0.000 0.992 76 D HN 0.200 nan 8.370 nan 0.000 0.448 77 R N -0.040 120.337 120.500 -0.206 0.000 2.293 77 R HA -0.267 4.053 4.340 -0.034 0.000 0.245 77 R C 2.564 178.563 176.300 -0.503 0.000 1.105 77 R CA 2.160 58.079 56.100 -0.302 0.000 0.916 77 R CB -1.141 28.932 30.300 -0.379 0.000 0.963 77 R HN 0.378 nan 8.270 nan 0.000 0.429 78 I N 0.763 120.828 120.570 -0.842 0.000 2.068 78 I HA -0.370 3.780 4.170 -0.034 0.000 0.238 78 I C 2.544 178.570 176.117 -0.150 0.000 1.046 78 I CA 1.858 62.637 61.300 -0.868 0.000 1.306 78 I CB -0.546 37.049 38.000 -0.676 0.000 1.023 78 I HN 0.192 nan 8.210 nan 0.000 0.399 79 L N -0.152 120.975 121.223 -0.160 0.000 1.989 79 L HA -0.248 4.072 4.340 -0.034 0.000 0.211 79 L C 2.741 179.643 176.870 0.053 0.000 1.071 79 L CA 1.620 56.436 54.840 -0.040 0.000 0.749 79 L CB -0.945 41.059 42.059 -0.092 0.000 0.890 79 L HN 0.246 nan 8.230 nan 0.000 0.431 80 S N -1.127 114.564 115.700 -0.016 0.000 2.400 80 S HA -0.299 4.151 4.470 -0.034 0.000 0.234 80 S C 1.999 176.632 174.600 0.055 0.000 1.049 80 S CA 1.741 59.940 58.200 -0.002 0.000 1.039 80 S CB -0.357 62.825 63.200 -0.029 0.000 0.856 80 S HN 0.457 nan 8.310 nan 0.000 0.465 81 Y N 0.570 120.873 120.300 0.006 0.000 2.153 81 Y HA 0.133 4.662 4.550 -0.035 0.000 0.289 81 Y C 1.485 177.379 175.900 -0.009 0.000 1.119 81 Y CA 1.348 59.464 58.100 0.028 0.000 1.116 81 Y CB -0.644 37.901 38.460 0.142 0.000 1.004 81 Y HN 0.298 nan 8.280 nan 0.000 0.501 82 F N 0.276 120.241 119.950 0.025 0.000 2.754 82 F HA -0.077 4.430 4.527 -0.033 0.000 0.298 82 F C 2.120 177.829 175.800 -0.151 0.000 1.234 82 F CA 1.056 59.022 58.000 -0.057 0.000 1.460 82 F CB -0.678 38.322 39.000 0.000 0.000 1.120 82 F HN 0.156 nan 8.300 nan 0.000 0.592 83 S N -0.859 114.823 115.700 -0.031 0.000 2.526 83 S HA 0.010 4.459 4.470 -0.034 0.000 0.220 83 S C 1.683 176.183 174.600 -0.168 0.000 1.017 83 S CA -0.474 57.672 58.200 -0.090 0.000 0.930 83 S CB -0.249 62.920 63.200 -0.052 0.000 0.856 83 S HN 0.483 nan 8.310 nan 0.000 0.497 84 K N 0.938 121.197 120.400 -0.235 0.000 2.504 84 K HA 0.003 4.302 4.320 -0.034 0.000 0.195 84 K C 1.173 177.622 176.600 -0.251 0.000 1.036 84 K CA 0.722 56.859 56.287 -0.250 0.000 0.984 84 K CB -0.297 32.021 32.500 -0.304 0.000 0.788 84 K HN 0.257 nan 8.250 nan 0.000 0.488 85 Q N 1.144 120.758 119.800 -0.309 0.000 2.170 85 Q HA -0.075 4.245 4.340 -0.034 0.000 0.203 85 Q C 1.697 177.592 176.000 -0.175 0.000 0.976 85 Q CA 2.137 57.742 55.803 -0.329 0.000 0.858 85 Q CB -0.615 27.642 28.738 -0.801 0.000 0.907 85 Q HN 0.360 nan 8.270 nan 0.000 0.433 86 T N 0.200 114.660 114.554 -0.156 0.000 2.995 86 T HA -0.072 4.257 4.350 -0.034 0.000 0.269 86 T C 1.154 175.843 174.700 -0.019 0.000 1.091 86 T CA 1.044 63.118 62.100 -0.043 0.000 1.128 86 T CB 0.030 68.865 68.868 -0.054 0.000 0.891 86 T HN 0.197 nan 8.240 nan 0.000 0.492 87 Q N 0.532 120.217 119.800 -0.193 0.000 2.396 87 Q HA 0.211 4.530 4.340 -0.034 0.000 0.220 87 Q C 0.855 176.414 176.000 -0.735 0.000 0.900 87 Q CA 0.428 55.962 55.803 -0.448 0.000 0.925 87 Q CB -0.161 28.395 28.738 -0.303 0.000 1.065 87 Q HN 0.239 nan 8.270 nan 0.000 0.535 88 T N 1.242 115.583 114.554 -0.356 0.000 2.769 88 T HA 0.111 4.440 4.350 -0.034 0.000 0.293 88 T C 0.051 174.754 174.700 0.004 0.000 0.931 88 T CA 0.270 62.236 62.100 -0.223 0.000 1.139 88 T CB -0.001 68.801 68.868 -0.111 0.000 0.881 88 T HN 0.288 nan 8.240 nan 0.000 0.532 89 Y N 1.052 121.341 120.300 -0.018 0.000 2.445 89 Y HA 0.229 4.758 4.550 -0.035 0.000 0.247 89 Y C 1.524 177.429 175.900 0.008 0.000 1.129 89 Y CA -0.959 57.138 58.100 -0.006 0.000 1.251 89 Y CB 0.646 39.104 38.460 -0.003 0.000 1.176 89 Y HN 0.456 nan 8.280 nan 0.000 0.522 90 N N 2.917 121.702 118.700 0.141 0.000 2.415 90 N HA 0.019 4.738 4.740 -0.034 0.000 0.246 90 N C 1.235 176.808 175.510 0.106 0.000 1.078 90 N CA 0.043 53.157 53.050 0.107 0.000 0.942 90 N CB 0.579 39.110 38.487 0.073 0.000 1.140 90 N HN 0.259 nan 8.380 nan 0.000 0.501 91 I N 2.392 123.034 120.570 0.121 0.000 2.181 91 I HA -0.214 3.935 4.170 -0.034 0.000 0.247 91 I C 1.975 178.247 176.117 0.259 0.000 1.081 91 I CA 1.501 62.889 61.300 0.147 0.000 1.340 91 I CB -2.048 36.078 38.000 0.209 0.000 1.036 91 I HN 0.437 nan 8.210 nan 0.000 0.417 92 G N 1.467 110.400 108.800 0.222 0.000 2.453 92 G HA2 -0.230 3.710 3.960 -0.034 0.000 0.215 92 G HA3 -0.230 3.710 3.960 -0.034 0.000 0.215 92 G C 1.759 176.771 174.900 0.185 0.000 1.201 92 G CA 0.752 45.983 45.100 0.220 0.000 0.784 92 G HN 0.424 nan 8.290 nan 0.000 0.545 93 K N -0.044 120.425 120.400 0.115 0.000 2.103 93 K HA 0.006 4.305 4.320 -0.034 0.000 0.207 93 K C 2.539 179.178 176.600 0.066 0.000 1.048 93 K CA 0.722 57.055 56.287 0.078 0.000 0.930 93 K CB -0.310 32.213 32.500 0.038 0.000 0.716 93 K HN 0.265 nan 8.250 nan 0.000 0.444 94 L N -0.198 121.056 121.223 0.052 0.000 1.955 94 L HA -0.211 4.108 4.340 -0.034 0.000 0.213 94 L C 2.299 179.161 176.870 -0.015 0.000 1.072 94 L CA 1.432 56.266 54.840 -0.009 0.000 0.755 94 L CB -0.540 41.470 42.059 -0.081 0.000 0.888 94 L HN 0.048 nan 8.230 nan 0.000 0.432 95 F N 0.138 120.109 119.950 0.034 0.000 2.147 95 F HA -0.290 4.219 4.527 -0.031 0.000 0.301 95 F C 2.666 178.480 175.800 0.024 0.000 1.084 95 F CA 1.912 59.919 58.000 0.012 0.000 1.268 95 F CB -1.050 37.951 39.000 0.002 0.000 1.009 95 F HN 0.073 nan 8.300 nan 0.000 0.486 96 T N 0.367 115.054 114.554 0.221 0.000 2.737 96 T HA -0.142 4.187 4.350 -0.034 0.000 0.265 96 T C 2.059 176.842 174.700 0.140 0.000 1.038 96 T CA 1.646 63.843 62.100 0.161 0.000 1.144 96 T CB -0.428 68.520 68.868 0.133 0.000 0.866 96 T HN 0.201 nan 8.240 nan 0.000 0.434 97 I N 0.498 121.127 120.570 0.099 0.000 2.546 97 I HA -0.013 4.136 4.170 -0.034 0.000 0.255 97 I C 2.067 178.236 176.117 0.087 0.000 1.163 97 I CA 0.883 62.228 61.300 0.075 0.000 1.457 97 I CB -0.466 37.488 38.000 -0.077 0.000 1.092 97 I HN 0.208 nan 8.210 nan 0.000 0.434 98 I N 0.720 121.341 120.570 0.085 0.000 2.315 98 I HA -0.223 3.926 4.170 -0.034 0.000 0.248 98 I C 2.654 178.795 176.117 0.041 0.000 1.117 98 I CA 1.290 62.621 61.300 0.052 0.000 1.404 98 I CB -0.388 37.575 38.000 -0.061 0.000 1.071 98 I HN 0.310 nan 8.210 nan 0.000 0.419 99 E N 1.395 121.642 120.200 0.078 0.000 2.150 99 E HA -0.178 4.151 4.350 -0.034 0.000 0.193 99 E C 2.280 178.921 176.600 0.068 0.000 0.985 99 E CA 0.988 57.428 56.400 0.068 0.000 0.814 99 E CB 0.149 29.902 29.700 0.088 0.000 0.752 99 E HN 0.496 nan 8.360 nan 0.000 0.466 100 L N 0.199 121.493 121.223 0.119 0.000 2.162 100 L HA -0.080 4.239 4.340 -0.034 0.000 0.205 100 L C 2.618 179.483 176.870 -0.009 0.000 1.086 100 L CA 0.596 55.532 54.840 0.160 0.000 0.778 100 L CB -0.216 42.069 42.059 0.377 0.000 0.928 100 L HN 0.055 nan 8.230 nan 0.000 0.446 101 Q N -0.349 119.445 119.800 -0.010 0.000 2.170 101 Q HA -0.162 4.158 4.340 -0.034 0.000 0.203 101 Q C 2.347 178.259 176.000 -0.147 0.000 0.976 101 Q CA 1.682 57.373 55.803 -0.187 0.000 0.858 101 Q CB -0.077 28.573 28.738 -0.146 0.000 0.907 101 Q HN 0.422 nan 8.270 nan 0.000 0.433 102 S N 0.120 115.773 115.700 -0.078 0.000 2.423 102 S HA -0.086 4.364 4.470 -0.034 0.000 0.231 102 S C 2.079 176.628 174.600 -0.084 0.000 1.014 102 S CA 0.815 58.966 58.200 -0.081 0.000 0.965 102 S CB -0.046 63.125 63.200 -0.049 0.000 0.785 102 S HN 0.149 nan 8.310 nan 0.000 0.495 103 V N 2.380 122.248 119.914 -0.076 0.000 2.307 103 V HA -0.153 3.947 4.120 -0.034 0.000 0.245 103 V C 2.167 178.220 176.094 -0.069 0.000 1.045 103 V CA 1.437 63.705 62.300 -0.054 0.000 1.024 103 V CB -0.834 30.977 31.823 -0.020 0.000 0.651 103 V HN 0.413 nan 8.190 nan 0.000 0.449 104 L N -0.245 120.882 121.223 -0.159 0.000 1.943 104 L HA -0.179 4.141 4.340 -0.034 0.000 0.215 104 L C 2.536 179.442 176.870 0.061 0.000 1.074 104 L CA 1.574 56.403 54.840 -0.018 0.000 0.759 104 L CB -1.112 40.949 42.059 0.002 0.000 0.888 104 L HN 0.161 nan 8.230 nan 0.000 0.433 105 V N 0.190 120.031 119.914 -0.122 0.000 2.311 105 V HA -0.368 3.732 4.120 -0.034 0.000 0.256 105 V C 2.565 178.522 176.094 -0.228 0.000 1.077 105 V CA 2.672 64.671 62.300 -0.502 0.000 1.067 105 V CB -1.249 30.213 31.823 -0.601 0.000 0.659 105 V HN 0.774 nan 8.190 nan 0.000 0.451 106 T N -3.524 110.975 114.554 -0.092 0.000 3.034 106 T HA -0.043 4.287 4.350 -0.034 0.000 0.248 106 T C 1.681 176.391 174.700 0.018 0.000 1.040 106 T CA 1.099 63.185 62.100 -0.024 0.000 1.107 106 T CB -0.027 68.826 68.868 -0.025 0.000 0.932 106 T HN 0.609 nan 8.240 nan 0.000 0.474 107 T N -1.550 113.022 114.554 0.029 0.000 3.034 107 T HA 0.124 4.454 4.350 -0.034 0.000 0.248 107 T C 1.720 176.455 174.700 0.058 0.000 1.040 107 T CA 0.120 62.246 62.100 0.044 0.000 1.107 107 T CB -0.785 68.110 68.868 0.045 0.000 0.932 107 T HN 0.209 nan 8.240 nan 0.000 0.474 108 Y N 3.071 123.354 120.300 -0.027 0.000 2.102 108 Y HA -0.221 4.308 4.550 -0.035 0.000 0.280 108 Y C 2.436 178.306 175.900 -0.051 0.000 1.178 108 Y CA 2.059 60.119 58.100 -0.067 0.000 1.146 108 Y CB -1.061 37.288 38.460 -0.185 0.000 0.968 108 Y HN 0.234 nan 8.280 nan 0.000 0.504 109 T N 0.469 114.923 114.554 -0.167 0.000 2.569 109 T HA -0.203 4.126 4.350 -0.034 0.000 0.263 109 T C 1.369 175.976 174.700 -0.154 0.000 1.074 109 T CA 1.843 63.823 62.100 -0.200 0.000 1.176 109 T CB -0.562 68.296 68.868 -0.016 0.000 0.863 109 T HN 0.387 nan 8.240 nan 0.000 0.410 110 D N 1.016 121.390 120.400 -0.044 0.000 2.116 110 D HA -0.086 4.534 4.640 -0.034 0.000 0.193 110 D C 2.021 178.369 176.300 0.080 0.000 0.998 110 D CA 0.927 54.936 54.000 0.014 0.000 0.836 110 D CB -0.337 40.481 40.800 0.030 0.000 0.951 110 D HN 0.281 nan 8.370 nan 0.000 0.449 111 I N -0.472 120.131 120.570 0.054 0.000 2.400 111 I HA -0.008 4.142 4.170 -0.034 0.000 0.248 111 I C 2.291 178.583 176.117 0.291 0.000 1.109 111 I CA 0.725 62.110 61.300 0.142 0.000 1.425 111 I CB -0.639 37.429 38.000 0.112 0.000 1.094 111 I HN 0.047 nan 8.210 nan 0.000 0.425 112 L N -0.385 120.835 121.223 -0.004 0.000 2.453 112 L HA 0.226 4.546 4.340 -0.034 0.000 0.190 112 L C 2.546 179.235 176.870 -0.301 0.000 1.093 112 L CA 0.873 55.661 54.840 -0.088 0.000 0.834 112 L CB -0.957 41.031 42.059 -0.117 0.000 1.090 112 L HN 0.164 nan 8.230 nan 0.000 0.489 113 G N 0.407 108.730 108.800 -0.796 0.000 2.606 113 G HA2 -0.318 3.622 3.960 -0.034 0.000 0.221 113 G HA3 -0.318 3.622 3.960 -0.034 0.000 0.221 113 G C 1.544 176.330 174.900 -0.189 0.000 1.152 113 G CA 1.470 46.243 45.100 -0.545 0.000 0.765 113 G HN 0.172 nan 8.290 nan 0.000 0.595 114 V N 1.068 120.892 119.914 -0.150 0.000 2.311 114 V HA -0.299 3.801 4.120 -0.034 0.000 0.256 114 V C 2.925 178.992 176.094 -0.045 0.000 1.077 114 V CA 2.016 64.264 62.300 -0.086 0.000 1.067 114 V CB -0.559 31.200 31.823 -0.106 0.000 0.659 114 V HN 0.457 nan 8.190 nan 0.000 0.451 115 L N 0.450 121.665 121.223 -0.014 0.000 1.987 115 L HA -0.245 4.075 4.340 -0.034 0.000 0.230 115 L C 2.043 179.010 176.870 0.163 0.000 1.089 115 L CA 2.373 57.267 54.840 0.090 0.000 0.802 115 L CB -1.382 40.736 42.059 0.098 0.000 0.905 115 L HN 0.618 nan 8.230 nan 0.000 0.441 116 T N -0.975 113.690 114.554 0.185 0.000 4.750 116 T HA 0.379 4.709 4.350 -0.034 0.000 0.216 116 T C -0.036 174.716 174.700 0.087 0.000 0.791 116 T CA 0.163 62.371 62.100 0.180 0.000 1.057 116 T CB -1.114 67.871 68.868 0.195 0.000 1.433 116 T HN 0.236 nan 8.240 nan 0.000 1.019 131 V N 1.071 120.992 119.914 0.013 0.000 2.331 131 V HA 0.042 4.142 4.120 -0.034 0.000 0.242 131 V C 2.606 178.729 176.094 0.049 0.000 1.034 131 V CA 2.604 64.932 62.300 0.046 0.000 1.027 131 V CB -1.833 30.022 31.823 0.054 0.000 0.667 131 V HN 0.482 nan 8.190 nan 0.000 0.457 132 T N -0.769 113.806 114.554 0.036 0.000 2.755 132 T HA -0.395 3.934 4.350 -0.034 0.000 0.266 132 T C 1.984 176.703 174.700 0.032 0.000 1.041 132 T CA 2.297 64.417 62.100 0.032 0.000 1.147 132 T CB -1.222 67.659 68.868 0.022 0.000 0.847 132 T HN 0.646 nan 8.240 nan 0.000 0.478 133 S N 1.345 117.065 115.700 0.034 0.000 2.407 133 S HA -0.286 4.164 4.470 -0.034 0.000 0.244 133 S C 1.815 176.436 174.600 0.036 0.000 1.077 133 S CA 2.208 60.430 58.200 0.037 0.000 1.159 133 S CB -0.536 62.693 63.200 0.048 0.000 1.045 133 S HN 0.476 nan 8.310 nan 0.000 0.438 134 M N 1.496 121.124 119.600 0.046 0.000 2.686 134 M HA 0.143 4.602 4.480 -0.034 0.000 0.246 134 M C 1.619 177.924 176.300 0.008 0.000 1.096 134 M CA 0.820 56.134 55.300 0.023 0.000 1.076 134 M CB -0.687 31.936 32.600 0.039 0.000 1.504 134 M HN 0.510 nan 8.290 nan 0.000 0.524 135 E N 0.232 120.444 120.200 0.020 0.000 2.253 135 E HA -0.317 4.013 4.350 -0.034 0.000 0.202 135 E C 1.712 178.313 176.600 0.002 0.000 1.014 135 E CA 1.691 58.101 56.400 0.016 0.000 0.823 135 E CB 0.146 29.857 29.700 0.017 0.000 0.736 135 E HN 0.535 nan 8.360 nan 0.000 0.478 136 E N 0.519 120.716 120.200 -0.005 0.000 1.996 136 E HA -0.204 4.126 4.350 -0.034 0.000 0.197 136 E C 1.942 178.523 176.600 -0.033 0.000 1.002 136 E CA 1.281 57.672 56.400 -0.015 0.000 0.840 136 E CB -0.789 28.902 29.700 -0.015 0.000 0.786 136 E HN 0.279 nan 8.360 nan 0.000 0.469 137 L N 0.680 121.868 121.223 -0.058 0.000 2.064 137 L HA -0.268 4.051 4.340 -0.034 0.000 0.216 137 L C 2.274 179.099 176.870 -0.076 0.000 1.077 137 L CA 2.607 57.386 54.840 -0.101 0.000 0.766 137 L CB -1.261 40.683 42.059 -0.192 0.000 0.890 137 L HN 0.330 nan 8.230 nan 0.000 0.435 138 A N -0.649 122.145 122.820 -0.043 0.000 1.859 138 A HA -0.317 3.983 4.320 -0.034 0.000 0.218 138 A C 2.410 179.982 177.584 -0.019 0.000 1.209 138 A CA 2.372 54.401 52.037 -0.013 0.000 0.639 138 A CB -0.745 18.267 19.000 0.021 0.000 0.835 138 A HN 0.506 nan 8.150 nan 0.000 0.450 139 R N -0.833 119.660 120.500 -0.012 0.000 2.094 139 R HA -0.221 4.098 4.340 -0.034 0.000 0.239 139 R C 2.139 178.421 176.300 -0.030 0.000 1.137 139 R CA 1.883 57.974 56.100 -0.013 0.000 0.943 139 R CB -0.587 29.708 30.300 -0.008 0.000 0.850 139 R HN 0.746 nan 8.270 nan 0.000 0.433 140 D N 0.287 120.665 120.400 -0.037 0.000 2.103 140 D HA -0.194 4.425 4.640 -0.034 0.000 0.190 140 D C 1.918 178.187 176.300 -0.052 0.000 0.997 140 D CA 1.819 55.794 54.000 -0.042 0.000 0.833 140 D CB -0.023 40.749 40.800 -0.048 0.000 0.961 140 D HN 0.130 nan 8.370 nan 0.000 0.447 141 M N -0.343 119.218 119.600 -0.065 0.000 2.159 141 M HA -0.085 4.375 4.480 -0.034 0.000 0.263 141 M C 2.490 178.731 176.300 -0.097 0.000 1.063 141 M CA 0.799 56.056 55.300 -0.071 0.000 1.110 141 M CB -0.316 32.242 32.600 -0.071 0.000 1.374 141 M HN 0.156 nan 8.290 nan 0.000 0.411 142 L N 0.592 121.750 121.223 -0.108 0.000 1.989 142 L HA -0.286 4.033 4.340 -0.034 0.000 0.211 142 L C 2.414 179.202 176.870 -0.137 0.000 1.071 142 L CA 1.488 56.229 54.840 -0.165 0.000 0.749 142 L CB -0.472 41.528 42.059 -0.098 0.000 0.890 142 L HN 0.380 nan 8.230 nan 0.000 0.431 143 N N -0.406 118.248 118.700 -0.077 0.000 2.036 143 N HA -0.209 4.511 4.740 -0.034 0.000 0.195 143 N C 1.827 177.308 175.510 -0.047 0.000 1.037 143 N CA 1.846 54.865 53.050 -0.051 0.000 0.855 143 N CB -0.337 38.130 38.487 -0.032 0.000 1.033 143 N HN 0.322 nan 8.380 nan 0.000 0.423 144 S N 1.260 116.933 115.700 -0.045 0.000 2.409 144 S HA -0.221 4.228 4.470 -0.034 0.000 0.237 144 S C 1.825 176.417 174.600 -0.013 0.000 1.060 144 S CA 1.371 59.556 58.200 -0.026 0.000 1.052 144 S CB -0.178 63.006 63.200 -0.026 0.000 0.871 144 S HN 0.331 nan 8.310 nan 0.000 0.465 145 M N 0.513 120.083 119.600 -0.050 0.000 1.999 145 M HA 0.133 4.592 4.480 -0.034 0.000 0.200 145 M C 1.376 177.653 176.300 -0.039 0.000 1.379 145 M CA 0.463 55.731 55.300 -0.052 0.000 1.081 145 M CB -0.567 31.923 32.600 -0.184 0.000 0.885 145 M HN 0.032 nan 8.290 nan 0.000 0.459 146 N N -0.145 118.504 118.700 -0.085 0.000 2.753 146 N HA -0.148 4.571 4.740 -0.034 0.000 0.241 146 N C -0.228 175.280 175.510 -0.004 0.000 1.054 146 N CA 1.251 54.275 53.050 -0.044 0.000 0.947 146 N CB -1.353 37.116 38.487 -0.030 0.000 1.141 146 N HN 0.439 nan 8.380 nan 0.000 0.598 147 V N -1.355 118.571 119.914 0.020 0.000 2.364 147 V HA 0.679 4.778 4.120 -0.034 0.000 0.252 147 V C 0.813 176.931 176.094 0.041 0.000 1.075 147 V CA 0.250 62.577 62.300 0.045 0.000 1.033 147 V CB 0.692 32.570 31.823 0.091 0.000 1.116 147 V HN 0.335 nan 8.190 nan 0.000 0.488 148 A N 4.702 127.540 122.820 0.029 0.000 3.458 148 A HA 0.909 5.208 4.320 -0.034 0.000 0.205 148 A C 0.524 178.125 177.584 0.029 0.000 1.060 148 A CA -0.366 51.687 52.037 0.027 0.000 0.829 148 A CB 0.614 19.628 19.000 0.023 0.000 1.419 148 A HN 0.962 nan 8.150 nan 0.000 0.644 162 S N 1.209 116.936 115.700 0.045 0.000 2.525 162 S HA 0.499 4.948 4.470 -0.034 0.000 0.290 162 S C 1.144 175.769 174.600 0.041 0.000 1.152 162 S CA 0.165 58.386 58.200 0.035 0.000 1.072 162 S CB 1.895 65.113 63.200 0.030 0.000 1.027 162 S HN 0.858 nan 8.310 nan 0.000 0.500 163 S N 1.640 117.360 115.700 0.034 0.000 2.559 163 S HA -0.046 4.403 4.470 -0.034 0.000 0.250 163 S C 1.398 176.031 174.600 0.055 0.000 0.977 163 S CA 0.620 58.841 58.200 0.035 0.000 0.958 163 S CB -1.062 62.154 63.200 0.026 0.000 0.751 163 S HN 0.679 nan 8.310 nan 0.000 0.534 164 L N 0.105 121.371 121.223 0.072 0.000 2.265 164 L HA -0.060 4.260 4.340 -0.034 0.000 0.215 164 L C 2.282 179.212 176.870 0.100 0.000 1.117 164 L CA 0.520 55.426 54.840 0.110 0.000 0.782 164 L CB -0.869 41.255 42.059 0.109 0.000 0.914 164 L HN 0.222 nan 8.230 nan 0.000 0.441 165 V N 0.223 120.185 119.914 0.080 0.000 2.278 165 V HA -0.347 3.753 4.120 -0.034 0.000 0.251 165 V C 2.698 178.833 176.094 0.068 0.000 1.062 165 V CA 1.811 64.159 62.300 0.081 0.000 1.038 165 V CB -0.535 31.325 31.823 0.062 0.000 0.646 165 V HN 0.464 nan 8.190 nan 0.000 0.447 166 K N 0.231 120.658 120.400 0.045 0.000 1.969 166 K HA -0.163 4.137 4.320 -0.034 0.000 0.216 166 K C 1.905 178.511 176.600 0.010 0.000 1.048 166 K CA 1.717 58.019 56.287 0.026 0.000 0.948 166 K CB -1.292 31.213 32.500 0.009 0.000 0.726 166 K HN 0.509 nan 8.250 nan 0.000 0.442 167 N N 1.003 119.690 118.700 -0.022 0.000 2.036 167 N HA -0.185 4.534 4.740 -0.034 0.000 0.199 167 N C 2.051 177.472 175.510 -0.148 0.000 1.036 167 N CA 1.875 54.817 53.050 -0.179 0.000 0.870 167 N CB -0.641 37.692 38.487 -0.256 0.000 1.055 167 N HN -0.048 nan 8.380 nan 0.000 0.436 168 V N 2.509 122.422 119.914 -0.002 0.000 2.252 168 V HA -0.236 3.863 4.120 -0.034 0.000 0.249 168 V C 1.970 178.095 176.094 0.052 0.000 1.056 168 V CA 1.543 63.874 62.300 0.052 0.000 1.022 168 V CB -0.682 31.198 31.823 0.094 0.000 0.641 168 V HN 0.349 nan 8.190 nan 0.000 0.445 169 N N -0.169 118.576 118.700 0.075 0.000 2.503 169 N HA -0.201 4.518 4.740 -0.034 0.000 0.189 169 N C 1.759 177.338 175.510 0.116 0.000 1.048 169 N CA 1.236 54.348 53.050 0.103 0.000 0.905 169 N CB -0.144 38.445 38.487 0.169 0.000 0.951 169 N HN 0.426 nan 8.380 nan 0.000 0.446 170 K N 0.526 120.995 120.400 0.114 0.000 2.242 170 K HA 0.182 4.482 4.320 -0.034 0.000 0.200 170 K C 1.907 178.734 176.600 0.377 0.000 1.050 170 K CA 0.250 56.653 56.287 0.192 0.000 0.981 170 K CB 0.061 32.633 32.500 0.121 0.000 0.795 170 K HN 0.016 nan 8.250 nan 0.000 0.477 171 L N -0.003 121.361 121.223 0.236 0.000 2.007 171 L HA -0.115 4.205 4.340 -0.034 0.000 0.205 171 L C 2.145 179.082 176.870 0.111 0.000 1.073 171 L CA 0.928 55.755 54.840 -0.022 0.000 0.744 171 L CB -0.495 41.411 42.059 -0.256 0.000 0.898 171 L HN 0.122 nan 8.230 nan 0.000 0.435 172 M N -0.144 119.504 119.600 0.080 0.000 2.192 172 M HA -0.240 4.219 4.480 -0.034 0.000 0.259 172 M C 2.128 178.488 176.300 0.100 0.000 1.071 172 M CA 1.629 56.980 55.300 0.085 0.000 1.082 172 M CB -1.237 31.354 32.600 -0.015 0.000 1.373 172 M HN 0.333 nan 8.290 nan 0.000 0.408 173 E N -0.321 119.931 120.200 0.087 0.000 2.012 173 E HA -0.215 4.115 4.350 -0.034 0.000 0.197 173 E C 2.013 178.712 176.600 0.164 0.000 1.007 173 E CA 1.042 57.506 56.400 0.108 0.000 0.816 173 E CB -0.375 29.440 29.700 0.193 0.000 0.762 173 E HN 0.451 nan 8.360 nan 0.000 0.451 174 E N 0.428 120.771 120.200 0.239 0.000 2.130 174 E HA -0.214 4.115 4.350 -0.034 0.000 0.196 174 E C 1.891 178.590 176.600 0.165 0.000 0.998 174 E CA 0.995 57.528 56.400 0.221 0.000 0.806 174 E CB -0.302 29.623 29.700 0.375 0.000 0.738 174 E HN 0.288 nan 8.360 nan 0.000 0.459 175 Y N 1.104 121.454 120.300 0.083 0.000 2.030 175 Y HA -0.258 4.271 4.550 -0.035 0.000 0.274 175 Y C 2.474 178.413 175.900 0.066 0.000 1.153 175 Y CA 1.936 60.099 58.100 0.106 0.000 1.115 175 Y CB -0.655 37.900 38.460 0.160 0.000 0.969 175 Y HN -0.012 nan 8.280 nan 0.000 0.488 176 L N -0.377 120.954 121.223 0.181 0.000 2.137 176 L HA -0.330 3.989 4.340 -0.034 0.000 0.213 176 L C 2.709 179.553 176.870 -0.044 0.000 1.085 176 L CA 1.717 56.594 54.840 0.061 0.000 0.760 176 L CB -0.559 41.534 42.059 0.057 0.000 0.893 176 L HN 0.213 nan 8.230 nan 0.000 0.434 177 R N -0.494 119.983 120.500 -0.038 0.000 2.062 177 R HA -0.107 4.212 4.340 -0.034 0.000 0.231 177 R C 2.624 178.847 176.300 -0.128 0.000 1.136 177 R CA 1.034 57.089 56.100 -0.074 0.000 0.948 177 R CB 0.035 30.322 30.300 -0.022 0.000 0.845 177 R HN 0.245 nan 8.270 nan 0.000 0.430 178 R N 0.169 120.549 120.500 -0.199 0.000 2.075 178 R HA -0.054 4.265 4.340 -0.034 0.000 0.230 178 R C 0.737 176.786 176.300 -0.419 0.000 1.140 178 R CA 1.339 57.221 56.100 -0.363 0.000 0.928 178 R CB -1.180 28.760 30.300 -0.600 0.000 0.834 178 R HN 0.392 nan 8.270 nan 0.000 0.429 179 H N 2.026 120.910 119.070 -0.309 0.000 2.820 179 H HA 0.212 4.748 4.556 -0.033 0.000 0.248 179 H C 0.738 175.960 175.328 -0.178 0.000 1.714 179 H CA -0.308 55.559 56.048 -0.302 0.000 1.334 179 H CB -0.130 29.296 29.762 -0.560 0.000 1.693 179 H HN 0.237 nan 8.280 nan 0.000 0.548 180 N N 1.506 120.177 118.700 -0.049 0.000 2.062 180 N HA -0.106 4.613 4.740 -0.034 0.000 0.191 180 N C 1.390 176.977 175.510 0.128 0.000 1.042 180 N CA 0.791 53.789 53.050 -0.085 0.000 0.845 180 N CB 0.359 38.698 38.487 -0.248 0.000 1.024 180 N HN 0.284 nan 8.380 nan 0.000 0.424 181 K N 1.165 121.645 120.400 0.132 0.000 2.487 181 K HA 0.062 4.362 4.320 -0.034 0.000 0.192 181 K C 1.136 177.789 176.600 0.088 0.000 1.027 181 K CA 0.244 56.628 56.287 0.161 0.000 1.054 181 K CB 0.162 32.739 32.500 0.128 0.000 0.824 181 K HN 0.205 nan 8.250 nan 0.000 0.510 182 S N -1.055 114.679 115.700 0.058 0.000 2.843 182 S HA 0.213 4.662 4.470 -0.034 0.000 0.249 182 S C -0.163 174.429 174.600 -0.013 0.000 1.047 182 S CA -0.761 57.439 58.200 0.001 0.000 1.042 182 S CB -0.295 62.870 63.200 -0.057 0.000 0.936 182 S HN 0.203 nan 8.310 nan 0.000 0.531 183 C N 1.080 120.401 119.300 0.035 0.000 3.224 183 C HA 0.456 4.896 4.460 -0.034 0.000 0.433 183 C C -1.476 173.561 174.990 0.079 0.000 0.960 183 C CA -0.498 58.543 59.018 0.039 0.000 1.253 183 C CB -0.522 27.277 27.740 0.098 0.000 1.640 183 C HN 0.709 nan 8.230 nan 0.000 0.591 184 I N 4.579 125.181 120.570 0.053 0.000 2.693 184 I HA 0.695 4.844 4.170 -0.034 0.000 0.303 184 I C 0.323 176.466 176.117 0.044 0.000 1.025 184 I CA -0.373 60.975 61.300 0.080 0.000 1.086 184 I CB 1.945 39.973 38.000 0.047 0.000 1.268 184 I HN 0.806 nan 8.210 nan 0.000 0.440 185 C N 5.614 124.973 119.300 0.098 0.000 2.771 185 C HA 0.812 5.252 4.460 -0.034 0.000 0.333 185 C C -0.473 174.690 174.990 0.288 0.000 1.267 185 C CA -0.290 58.830 59.018 0.169 0.000 1.721 185 C CB 1.356 29.195 27.740 0.165 0.000 2.222 185 C HN 0.878 nan 8.230 nan 0.000 0.485 186 Y N 0.645 121.011 120.300 0.109 0.000 2.771 186 Y HA 0.634 5.164 4.550 -0.034 0.000 0.278 186 Y C 0.448 176.420 175.900 0.120 0.000 1.759 186 Y CA -0.405 57.760 58.100 0.109 0.000 1.069 186 Y CB 0.052 38.578 38.460 0.109 0.000 3.133 186 Y HN 1.630 nan 8.280 nan 0.000 0.333 187 G N 1.157 109.790 108.800 -0.277 0.000 2.692 187 G HA2 -0.260 3.680 3.960 -0.034 0.000 0.248 187 G HA3 -0.260 3.680 3.960 -0.034 0.000 0.248 187 G C 0.753 175.624 174.900 -0.048 0.000 1.340 187 G CA 1.117 46.010 45.100 -0.345 0.000 0.896 187 G HN 1.739 nan 8.290 nan 0.000 0.570 188 S N -1.053 114.645 115.700 -0.002 0.000 2.380 188 S HA -0.347 4.102 4.470 -0.034 0.000 0.229 188 S C 1.933 176.582 174.600 0.081 0.000 1.050 188 S CA 2.672 60.925 58.200 0.088 0.000 1.100 188 S CB -0.876 62.421 63.200 0.162 0.000 0.984 188 S HN 1.467 nan 8.310 nan 0.000 0.434 189 Y N 3.670 123.867 120.300 -0.172 0.000 1.940 189 Y HA -0.351 4.178 4.550 -0.034 0.000 0.250 189 Y C 2.905 178.757 175.900 -0.079 0.000 1.132 189 Y CA 2.617 60.448 58.100 -0.448 0.000 1.079 189 Y CB -1.258 36.905 38.460 -0.496 0.000 0.940 189 Y HN 0.512 nan 8.280 nan 0.000 0.490 190 S N 0.425 116.193 115.700 0.114 0.000 2.425 190 S HA -0.384 4.065 4.470 -0.034 0.000 0.256 190 S C 2.007 176.571 174.600 -0.060 0.000 1.101 190 S CA 2.470 60.701 58.200 0.052 0.000 1.188 190 S CB -1.609 61.666 63.200 0.125 0.000 1.085 190 S HN 0.571 nan 8.310 nan 0.000 0.439 191 L N 0.147 121.364 121.223 -0.011 0.000 2.127 191 L HA -0.111 4.208 4.340 -0.034 0.000 0.211 191 L C 2.688 179.550 176.870 -0.014 0.000 1.089 191 L CA 2.041 56.879 54.840 -0.004 0.000 0.757 191 L CB -0.951 41.137 42.059 0.049 0.000 0.899 191 L HN 0.511 nan 8.230 nan 0.000 0.434 192 Y N 0.549 120.760 120.300 -0.149 0.000 2.497 192 Y HA -0.108 4.421 4.550 -0.035 0.000 0.292 192 Y C 1.817 177.602 175.900 -0.191 0.000 1.137 192 Y CA 0.783 58.793 58.100 -0.150 0.000 1.285 192 Y CB -0.073 38.291 38.460 -0.160 0.000 0.991 192 Y HN 0.016 nan 8.280 nan 0.000 0.556 193 L N 0.293 121.197 121.223 -0.532 0.000 2.591 193 L HA 0.033 4.352 4.340 -0.034 0.000 0.228 193 L C 1.140 177.847 176.870 -0.271 0.000 1.133 193 L CA 0.453 54.980 54.840 -0.521 0.000 0.880 193 L CB -0.165 41.690 42.059 -0.341 0.000 1.033 193 L HN 0.344 nan 8.230 nan 0.000 0.450 194 I N -1.829 118.634 120.570 -0.178 0.000 4.624 194 I HA 0.200 4.350 4.170 -0.034 0.000 0.327 194 I C 0.316 176.412 176.117 -0.035 0.000 1.295 194 I CA 0.255 61.516 61.300 -0.065 0.000 1.267 194 I CB -0.109 37.880 38.000 -0.019 0.000 1.249 194 I HN 0.243 nan 8.210 nan 0.000 0.440 195 N N 2.106 120.778 118.700 -0.047 0.000 2.675 195 N HA 0.329 5.049 4.740 -0.034 0.000 0.254 195 N C -2.529 173.006 175.510 0.042 0.000 1.224 195 N CA -1.250 51.805 53.050 0.008 0.000 0.777 195 N CB 1.565 40.082 38.487 0.049 0.000 1.256 195 N HN -0.255 nan 8.380 nan 0.000 0.531 196 P HA -0.021 nan 4.420 nan 0.000 0.240 196 P C -0.425 177.030 177.300 0.258 0.000 1.186 196 P CA 0.812 64.008 63.100 0.160 0.000 0.755 196 P CB -0.034 31.691 31.700 0.042 0.000 0.870 197 N N -0.480 118.312 118.700 0.153 0.000 2.453 197 N HA 0.108 4.827 4.740 -0.034 0.000 0.270 197 N C -0.362 175.209 175.510 0.100 0.000 1.195 197 N CA -0.076 53.036 53.050 0.103 0.000 0.902 197 N CB 0.621 39.145 38.487 0.061 0.000 1.186 197 N HN 0.099 nan 8.380 nan 0.000 0.510 198 I N 1.998 122.664 120.570 0.161 0.000 2.382 198 I HA 0.141 4.291 4.170 -0.034 0.000 0.285 198 I C 0.425 176.597 176.117 0.093 0.000 1.007 198 I CA -0.929 60.450 61.300 0.132 0.000 1.142 198 I CB 1.250 39.352 38.000 0.170 0.000 1.289 198 I HN 0.094 nan 8.210 nan 0.000 0.453 199 R N 7.535 128.048 120.500 0.020 0.000 2.441 199 R HA 0.226 4.545 4.340 -0.034 0.000 0.300 199 R C -1.025 175.265 176.300 -0.018 0.000 1.284 199 R CA -0.265 55.800 56.100 -0.057 0.000 1.069 199 R CB -0.303 29.950 30.300 -0.078 0.000 1.087 199 R HN 0.453 nan 8.270 nan 0.000 0.519 200 Y N 0.292 120.539 120.300 -0.088 0.000 2.545 200 Y HA 0.765 5.294 4.550 -0.034 0.000 0.324 200 Y C 0.555 176.435 175.900 -0.033 0.000 1.220 200 Y CA -0.749 57.327 58.100 -0.039 0.000 1.290 200 Y CB 1.260 39.728 38.460 0.013 0.000 1.355 200 Y HN 0.354 nan 8.280 nan 0.000 0.516 201 G N -0.041 108.891 108.800 0.220 0.000 2.775 201 G HA2 0.110 4.050 3.960 -0.034 0.000 0.198 201 G HA3 0.110 4.050 3.960 -0.034 0.000 0.198 201 G C -0.880 174.181 174.900 0.268 0.000 1.121 201 G CA 0.250 45.399 45.100 0.081 0.000 0.686 201 G HN 0.750 nan 8.290 nan 0.000 0.782 202 D N 0.451 121.037 120.400 0.309 0.000 2.505 202 D HA 0.384 5.003 4.640 -0.034 0.000 0.249 202 D C -0.333 176.082 176.300 0.191 0.000 1.082 202 D CA -0.812 53.322 54.000 0.222 0.000 0.839 202 D CB 1.641 42.496 40.800 0.091 0.000 1.317 202 D HN 0.156 nan 8.370 nan 0.000 0.497 203 I N 2.125 122.754 120.570 0.097 0.000 2.347 203 I HA 0.066 4.216 4.170 -0.034 0.000 0.294 203 I C 0.033 176.181 176.117 0.051 0.000 1.090 203 I CA -0.179 61.063 61.300 -0.097 0.000 1.314 203 I CB 0.198 37.999 38.000 -0.332 0.000 1.423 203 I HN 0.154 nan 8.210 nan 0.000 0.503 204 D N 8.466 128.948 120.400 0.138 0.000 2.210 204 D HA 0.579 5.199 4.640 -0.034 0.000 0.249 204 D C -0.002 176.554 176.300 0.427 0.000 1.078 204 D CA -0.057 54.123 54.000 0.300 0.000 0.875 204 D CB 2.442 43.366 40.800 0.206 0.000 1.175 204 D HN 0.449 nan 8.370 nan 0.000 0.440 205 I N -2.403 118.380 120.570 0.356 0.000 3.191 205 I HA 0.568 4.717 4.170 -0.034 0.000 0.313 205 I C -1.614 174.548 176.117 0.075 0.000 1.193 205 I CA -1.157 60.234 61.300 0.151 0.000 0.968 205 I CB 2.167 40.169 38.000 0.002 0.000 1.262 205 I HN 0.115 nan 8.210 nan 0.000 0.456 206 L N 2.575 123.772 121.223 -0.044 0.000 2.409 206 L HA 0.627 4.946 4.340 -0.034 0.000 0.272 206 L C -1.171 175.675 176.870 -0.040 0.000 0.980 206 L CA -0.462 54.357 54.840 -0.035 0.000 0.826 206 L CB 1.844 43.817 42.059 -0.143 0.000 1.268 206 L HN 0.783 nan 8.230 nan 0.000 0.407 207 Q N -0.012 119.771 119.800 -0.028 0.000 2.320 207 Q HA 0.285 4.605 4.340 -0.034 0.000 0.272 207 Q C 0.086 176.077 176.000 -0.015 0.000 1.023 207 Q CA -0.609 55.167 55.803 -0.046 0.000 0.855 207 Q CB 2.013 30.672 28.738 -0.131 0.000 1.367 207 Q HN 0.675 nan 8.270 nan 0.000 0.406 208 T N -1.026 113.521 114.554 -0.012 0.000 2.996 208 T HA -0.137 4.192 4.350 -0.034 0.000 0.271 208 T C 0.778 175.480 174.700 0.003 0.000 1.126 208 T CA 1.614 63.712 62.100 -0.003 0.000 1.103 208 T CB -0.413 68.451 68.868 -0.007 0.000 0.870 208 T HN 0.778 nan 8.240 nan 0.000 0.528 209 N N -0.364 118.342 118.700 0.009 0.000 2.143 209 N HA 0.131 4.851 4.740 -0.034 0.000 0.229 209 N C 1.314 176.871 175.510 0.078 0.000 1.294 209 N CA 0.506 53.576 53.050 0.033 0.000 0.883 209 N CB 0.074 38.580 38.487 0.031 0.000 1.148 209 N HN 0.268 nan 8.380 nan 0.000 0.511 210 S N 1.758 117.498 115.700 0.067 0.000 2.468 210 S HA -0.304 4.146 4.470 -0.034 0.000 0.261 210 S C 1.846 176.541 174.600 0.158 0.000 1.127 210 S CA 1.832 60.105 58.200 0.122 0.000 1.092 210 S CB -0.356 62.891 63.200 0.078 0.000 0.945 210 S HN 0.526 nan 8.310 nan 0.000 0.463 211 R N -0.608 119.943 120.500 0.086 0.000 2.083 211 R HA -0.094 4.226 4.340 -0.034 0.000 0.237 211 R C 2.365 178.710 176.300 0.074 0.000 1.137 211 R CA 2.029 58.162 56.100 0.055 0.000 0.951 211 R CB -0.684 29.616 30.300 -0.000 0.000 0.851 211 R HN 0.488 nan 8.270 nan 0.000 0.434 212 T N 0.512 115.119 114.554 0.088 0.000 2.668 212 T HA -0.138 4.192 4.350 -0.034 0.000 0.258 212 T C 1.339 176.104 174.700 0.108 0.000 1.051 212 T CA 1.286 63.438 62.100 0.086 0.000 1.155 212 T CB -0.539 68.376 68.868 0.079 0.000 0.864 212 T HN 0.283 nan 8.240 nan 0.000 0.413 213 F N 1.930 121.881 119.950 0.002 0.000 2.076 213 F HA -0.282 4.224 4.527 -0.035 0.000 0.294 213 F C 1.803 177.576 175.800 -0.046 0.000 1.078 213 F CA 1.561 59.546 58.000 -0.025 0.000 1.247 213 F CB -0.583 38.388 39.000 -0.049 0.000 0.984 213 F HN 0.106 nan 8.300 nan 0.000 0.491 214 L N -0.548 120.631 121.223 -0.074 0.000 2.068 214 L HA -0.149 4.170 4.340 -0.034 0.000 0.204 214 L C 2.521 179.300 176.870 -0.152 0.000 1.076 214 L CA 1.181 55.900 54.840 -0.202 0.000 0.753 214 L CB -0.717 41.325 42.059 -0.028 0.000 0.910 214 L HN 0.166 nan 8.230 nan 0.000 0.439 215 I N 0.219 120.773 120.570 -0.026 0.000 2.113 215 I HA -0.354 3.796 4.170 -0.034 0.000 0.242 215 I C 2.151 178.339 176.117 0.117 0.000 1.064 215 I CA 1.463 62.801 61.300 0.064 0.000 1.320 215 I CB -0.560 37.515 38.000 0.125 0.000 1.028 215 I HN 0.286 nan 8.210 nan 0.000 0.406 216 D N 0.928 121.350 120.400 0.038 0.000 2.212 216 D HA -0.229 4.391 4.640 -0.034 0.000 0.197 216 D C 1.945 178.217 176.300 -0.046 0.000 1.004 216 D CA 1.409 55.432 54.000 0.038 0.000 0.864 216 D CB -0.787 40.032 40.800 0.032 0.000 1.027 216 D HN 0.188 nan 8.370 nan 0.000 0.455 217 L N 0.851 121.930 121.223 -0.240 0.000 2.054 217 L HA -0.311 4.008 4.340 -0.034 0.000 0.220 217 L C 2.043 178.776 176.870 -0.229 0.000 1.081 217 L CA 2.698 57.361 54.840 -0.295 0.000 0.780 217 L CB -1.130 40.602 42.059 -0.545 0.000 0.893 217 L HN 0.086 nan 8.230 nan 0.000 0.438 218 A N -0.764 121.918 122.820 -0.230 0.000 1.869 218 A HA -0.300 3.999 4.320 -0.034 0.000 0.218 218 A C 2.176 179.533 177.584 -0.378 0.000 1.203 218 A CA 2.525 54.392 52.037 -0.282 0.000 0.638 218 A CB -1.430 17.393 19.000 -0.296 0.000 0.831 218 A HN 0.543 nan 8.150 nan 0.000 0.450 219 F N -0.936 118.753 119.950 -0.435 0.000 2.095 219 F HA -0.161 4.345 4.527 -0.035 0.000 0.298 219 F C 2.110 177.477 175.800 -0.722 0.000 1.104 219 F CA 1.491 59.045 58.000 -0.744 0.000 1.232 219 F CB -0.613 37.844 39.000 -0.905 0.000 0.987 219 F HN 0.257 nan 8.300 nan 0.000 0.475 220 L N 0.622 121.683 121.223 -0.271 0.000 1.976 220 L HA -0.290 4.030 4.340 -0.034 0.000 0.223 220 L C 2.210 178.917 176.870 -0.272 0.000 1.081 220 L CA 1.921 56.624 54.840 -0.228 0.000 0.784 220 L CB -0.953 41.015 42.059 -0.152 0.000 0.896 220 L HN 0.153 nan 8.230 nan 0.000 0.438 221 I N -0.913 119.499 120.570 -0.263 0.000 2.179 221 I HA -0.325 3.825 4.170 -0.034 0.000 0.242 221 I C 2.506 178.531 176.117 -0.153 0.000 1.088 221 I CA 1.594 62.764 61.300 -0.217 0.000 1.357 221 I CB -0.399 37.515 38.000 -0.143 0.000 1.051 221 I HN 0.300 nan 8.210 nan 0.000 0.409 222 K N 1.132 121.412 120.400 -0.199 0.000 2.160 222 K HA -0.178 4.122 4.320 -0.034 0.000 0.206 222 K C 1.676 178.343 176.600 0.113 0.000 1.047 222 K CA 1.724 57.928 56.287 -0.139 0.000 0.930 222 K CB -0.306 31.981 32.500 -0.354 0.000 0.720 222 K HN 0.259 nan 8.250 nan 0.000 0.450 223 F N -0.245 119.623 119.950 -0.136 0.000 2.103 223 F HA -0.013 4.494 4.527 -0.033 0.000 0.278 223 F C 2.166 177.905 175.800 -0.101 0.000 1.176 223 F CA 0.365 58.310 58.000 -0.091 0.000 1.116 223 F CB -0.413 38.558 39.000 -0.049 0.000 1.030 223 F HN -0.153 nan 8.300 nan 0.000 0.498 224 I N 0.619 121.247 120.570 0.097 0.000 2.121 224 I HA -0.412 3.738 4.170 -0.034 0.000 0.243 224 I C 2.230 178.333 176.117 -0.024 0.000 1.047 224 I CA 2.059 63.340 61.300 -0.032 0.000 1.308 224 I CB -1.027 36.825 38.000 -0.246 0.000 1.015 224 I HN 0.359 nan 8.210 nan 0.000 0.410 225 T N -0.329 114.197 114.554 -0.047 0.000 2.701 225 T HA -0.014 4.316 4.350 -0.034 0.000 0.263 225 T C 1.566 176.266 174.700 0.000 0.000 1.040 225 T CA 1.579 63.671 62.100 -0.013 0.000 1.147 225 T CB -0.501 68.352 68.868 -0.024 0.000 0.865 225 T HN 0.717 nan 8.240 nan 0.000 0.426 226 G N 1.901 110.703 108.800 0.003 0.000 2.141 226 G HA2 -0.234 3.705 3.960 -0.034 0.000 0.231 226 G HA3 -0.234 3.705 3.960 -0.034 0.000 0.231 226 G C -0.046 174.846 174.900 -0.014 0.000 0.984 226 G CA 0.076 45.177 45.100 0.002 0.000 0.660 226 G HN 0.671 nan 8.290 nan 0.000 0.525 227 N N 0.066 118.749 118.700 -0.028 0.000 2.518 227 N HA 0.263 4.982 4.740 -0.034 0.000 0.283 227 N C -0.113 175.350 175.510 -0.077 0.000 1.119 227 N CA -0.497 52.525 53.050 -0.046 0.000 0.983 227 N CB 0.286 38.746 38.487 -0.045 0.000 1.139 227 N HN 0.295 nan 8.380 nan 0.000 0.465 228 N N 4.591 123.243 118.700 -0.081 0.000 2.868 228 N HA 0.107 4.826 4.740 -0.034 0.000 0.252 228 N C 0.133 175.565 175.510 -0.130 0.000 1.130 228 N CA -0.580 52.406 53.050 -0.107 0.000 1.026 228 N CB 0.387 38.822 38.487 -0.087 0.000 1.335 228 N HN 0.461 nan 8.380 nan 0.000 0.516 229 I N -0.123 120.351 120.570 -0.160 0.000 3.432 229 I HA 0.482 4.631 4.170 -0.034 0.000 0.291 229 I C 0.388 176.395 176.117 -0.184 0.000 1.127 229 I CA -0.650 60.551 61.300 -0.163 0.000 0.962 229 I CB 0.232 38.131 38.000 -0.168 0.000 1.550 229 I HN 0.170 nan 8.210 nan 0.000 0.736 230 I N -0.246 120.220 120.570 -0.174 0.000 2.802 230 I HA 0.547 4.697 4.170 -0.034 0.000 0.298 230 I C -1.518 174.512 176.117 -0.145 0.000 1.176 230 I CA -0.938 60.259 61.300 -0.171 0.000 1.025 230 I CB 2.528 40.403 38.000 -0.209 0.000 1.243 230 I HN 0.541 nan 8.210 nan 0.000 0.424 231 L N 4.456 125.618 121.223 -0.101 0.000 2.343 231 L HA 0.616 4.936 4.340 -0.034 0.000 0.278 231 L C -0.289 176.558 176.870 -0.038 0.000 0.996 231 L CA -0.098 54.692 54.840 -0.084 0.000 0.831 231 L CB 1.823 43.847 42.059 -0.057 0.000 1.232 231 L HN 1.011 nan 8.230 nan 0.000 0.413 232 S N 3.770 119.427 115.700 -0.071 0.000 2.600 232 S HA 0.585 5.034 4.470 -0.034 0.000 0.300 232 S C -0.875 173.690 174.600 -0.059 0.000 1.087 232 S CA -0.874 57.303 58.200 -0.038 0.000 0.965 232 S CB 2.519 65.717 63.200 -0.003 0.000 1.089 232 S HN 0.622 nan 8.310 nan 0.000 0.496 233 K N 1.105 121.506 120.400 0.001 0.000 2.323 233 K HA 0.543 4.842 4.320 -0.034 0.000 0.259 233 K C -1.610 175.057 176.600 0.111 0.000 0.947 233 K CA -0.821 55.510 56.287 0.073 0.000 0.819 233 K CB 0.706 33.345 32.500 0.231 0.000 1.109 233 K HN 0.604 nan 8.250 nan 0.000 0.429 234 I N 7.890 128.576 120.570 0.192 0.000 2.282 234 I HA 0.225 4.374 4.170 -0.034 0.000 0.290 234 I C -1.815 174.288 176.117 -0.023 0.000 1.090 234 I CA -2.547 58.871 61.300 0.197 0.000 1.231 234 I CB 1.241 39.486 38.000 0.408 0.000 1.434 234 I HN 0.599 nan 8.210 nan 0.000 0.487 235 P HA -0.267 nan 4.420 nan 0.000 0.221 235 P C 1.092 178.330 177.300 -0.104 0.000 1.151 235 P CA 1.952 64.861 63.100 -0.318 0.000 0.843 235 P CB -0.067 31.265 31.700 -0.613 0.000 0.778 236 Y N -1.844 118.493 120.300 0.060 0.000 2.130 236 Y HA -0.067 4.461 4.550 -0.037 0.000 0.287 236 Y C 1.439 177.403 175.900 0.107 0.000 1.124 236 Y CA -0.460 57.688 58.100 0.081 0.000 1.118 236 Y CB -0.605 37.915 38.460 0.100 0.000 0.994 236 Y HN -0.190 nan 8.280 nan 0.000 0.497 237 L N 1.331 122.732 121.223 0.295 0.000 2.417 237 L HA 0.183 4.503 4.340 -0.034 0.000 0.268 237 L C 0.253 177.314 176.870 0.318 0.000 1.158 237 L CA -0.240 54.767 54.840 0.278 0.000 0.819 237 L CB 0.424 42.572 42.059 0.149 0.000 1.112 237 L HN 0.171 nan 8.230 nan 0.000 0.458 238 R N 3.591 124.272 120.500 0.302 0.000 2.267 238 R HA 0.170 4.490 4.340 -0.034 0.000 0.319 238 R C -0.249 176.258 176.300 0.345 0.000 1.067 238 R CA 0.020 56.264 56.100 0.239 0.000 0.936 238 R CB -0.302 30.080 30.300 0.137 0.000 1.006 238 R HN 0.618 nan 8.270 nan 0.000 0.452 239 N N 3.111 121.981 118.700 0.283 0.000 2.681 239 N HA -0.301 4.418 4.740 -0.034 0.000 0.259 239 N C -1.664 174.119 175.510 0.456 0.000 1.066 239 N CA 0.841 54.063 53.050 0.287 0.000 0.717 239 N CB -1.339 37.287 38.487 0.232 0.000 0.885 239 N HN 0.560 nan 8.380 nan 0.000 0.547 240 Y N 0.578 120.987 120.300 0.183 0.000 2.346 240 Y HA 0.627 5.155 4.550 -0.037 0.000 0.332 240 Y C -0.788 175.121 175.900 0.015 0.000 0.985 240 Y CA -0.843 57.276 58.100 0.032 0.000 1.112 240 Y CB 1.275 39.713 38.460 -0.037 0.000 1.170 240 Y HN 0.196 nan 8.280 nan 0.000 0.447 241 M N 7.698 126.981 119.600 -0.527 0.000 2.165 241 M HA 0.387 4.846 4.480 -0.034 0.000 0.283 241 M C -1.765 174.144 176.300 -0.652 0.000 0.978 241 M CA -0.970 54.054 55.300 -0.461 0.000 0.948 241 M CB 2.003 34.536 32.600 -0.112 0.000 1.599 241 M HN 0.496 nan 8.290 nan 0.000 0.450 242 V N 6.357 125.847 119.914 -0.707 0.000 2.384 242 V HA 0.535 4.634 4.120 -0.034 0.000 0.287 242 V C -0.459 175.425 176.094 -0.350 0.000 1.020 242 V CA -0.525 61.444 62.300 -0.552 0.000 0.850 242 V CB 1.262 32.732 31.823 -0.589 0.000 0.987 242 V HN 0.766 nan 8.190 nan 0.000 0.436 243 I N 7.655 128.065 120.570 -0.267 0.000 2.421 243 I HA 0.310 4.459 4.170 -0.034 0.000 0.291 243 I C 0.689 176.666 176.117 -0.233 0.000 1.089 243 I CA 0.109 61.284 61.300 -0.208 0.000 1.354 243 I CB 0.252 38.151 38.000 -0.169 0.000 1.413 243 I HN 0.605 nan 8.210 nan 0.000 0.513 244 K N 4.101 124.377 120.400 -0.207 0.000 2.632 244 K HA 0.312 4.611 4.320 -0.034 0.000 0.267 244 K C -0.541 175.991 176.600 -0.114 0.000 1.028 244 K CA -0.712 55.473 56.287 -0.170 0.000 1.045 244 K CB 0.792 33.206 32.500 -0.143 0.000 1.400 244 K HN 0.523 nan 8.250 nan 0.000 0.522 245 D N -0.303 120.052 120.400 -0.076 0.000 2.385 245 D HA 0.001 4.620 4.640 -0.034 0.000 0.254 245 D C 0.786 177.037 176.300 -0.082 0.000 1.053 245 D CA -0.135 53.827 54.000 -0.065 0.000 0.992 245 D CB 1.307 42.091 40.800 -0.028 0.000 1.145 245 D HN 0.522 nan 8.370 nan 0.000 0.523 246 E N 0.138 120.291 120.200 -0.078 0.000 2.187 246 E HA -0.254 4.075 4.350 -0.034 0.000 0.199 246 E C 0.226 176.779 176.600 -0.077 0.000 1.004 246 E CA 1.422 57.771 56.400 -0.085 0.000 0.813 246 E CB -0.086 29.573 29.700 -0.068 0.000 0.736 246 E HN 0.514 nan 8.360 nan 0.000 0.468 247 N N -0.019 118.647 118.700 -0.057 0.000 2.275 247 N HA 0.056 4.775 4.740 -0.034 0.000 0.236 247 N C -0.858 174.627 175.510 -0.042 0.000 1.154 247 N CA 0.265 53.287 53.050 -0.047 0.000 0.866 247 N CB 0.964 39.433 38.487 -0.031 0.000 1.093 247 N HN 0.023 nan 8.380 nan 0.000 0.515 248 D N 0.286 120.654 120.400 -0.053 0.000 3.099 248 D HA -0.121 4.499 4.640 -0.034 0.000 0.213 248 D C -1.039 175.259 176.300 -0.003 0.000 1.121 248 D CA 0.690 54.665 54.000 -0.041 0.000 0.951 248 D CB -1.510 39.268 40.800 -0.037 0.000 1.102 248 D HN 0.394 nan 8.370 nan 0.000 0.423 249 N N 1.099 119.800 118.700 0.002 0.000 2.402 249 N HA 0.080 4.800 4.740 -0.034 0.000 0.259 249 N C 0.129 175.687 175.510 0.079 0.000 1.167 249 N CA 0.019 53.093 53.050 0.039 0.000 0.949 249 N CB -0.140 38.363 38.487 0.026 0.000 1.212 249 N HN 0.351 nan 8.380 nan 0.000 0.493 250 H N 3.493 122.563 119.070 0.001 0.000 3.282 250 H HA -0.072 4.464 4.556 -0.034 0.000 0.242 250 H C 0.970 176.306 175.328 0.014 0.000 0.880 250 H CA -0.248 55.806 56.048 0.010 0.000 1.392 250 H CB 0.221 30.002 29.762 0.031 0.000 1.525 250 H HN 0.450 nan 8.280 nan 0.000 0.515 251 I N 4.810 125.448 120.570 0.113 0.000 2.162 251 I HA -0.050 4.100 4.170 -0.034 0.000 0.238 251 I C 0.646 176.898 176.117 0.224 0.000 1.076 251 I CA 0.864 62.236 61.300 0.121 0.000 1.353 251 I CB -0.418 37.587 38.000 0.010 0.000 1.063 251 I HN 0.564 nan 8.210 nan 0.000 0.408 252 I N 0.629 121.256 120.570 0.094 0.000 2.739 252 I HA 0.148 4.297 4.170 -0.034 0.000 0.288 252 I C -1.985 174.133 176.117 0.001 0.000 1.582 252 I CA -0.827 60.584 61.300 0.184 0.000 1.035 252 I CB 1.403 39.497 38.000 0.156 0.000 1.432 252 I HN 0.182 nan 8.210 nan 0.000 0.444 253 D N 5.043 125.544 120.400 0.168 0.000 2.272 253 D HA 0.797 5.417 4.640 -0.034 0.000 0.247 253 D C -0.874 175.473 176.300 0.079 0.000 0.990 253 D CA -0.541 53.462 54.000 0.004 0.000 0.931 253 D CB 1.966 42.913 40.800 0.244 0.000 1.195 253 D HN 0.416 nan 8.370 nan 0.000 0.477 254 S N -0.060 115.603 115.700 -0.061 0.000 2.564 254 S HA 0.658 5.108 4.470 -0.034 0.000 0.274 254 S C -1.871 172.757 174.600 0.046 0.000 1.124 254 S CA -0.862 57.363 58.200 0.041 0.000 0.869 254 S CB 0.483 63.720 63.200 0.062 0.000 1.105 254 S HN 0.399 nan 8.310 nan 0.000 0.472 255 F N 2.538 122.612 119.950 0.208 0.000 2.482 255 F HA 0.471 4.976 4.527 -0.037 0.000 0.331 255 F C 0.380 176.226 175.800 0.077 0.000 1.115 255 F CA -0.805 57.313 58.000 0.196 0.000 0.955 255 F CB 1.887 40.985 39.000 0.164 0.000 1.136 255 F HN 0.583 nan 8.300 nan 0.000 0.452 256 N N 3.882 122.752 118.700 0.284 0.000 2.473 256 N HA 0.685 5.404 4.740 -0.034 0.000 0.291 256 N C -1.334 174.237 175.510 0.103 0.000 1.083 256 N CA -0.481 52.653 53.050 0.139 0.000 0.951 256 N CB 1.117 39.663 38.487 0.098 0.000 1.164 256 N HN 0.545 nan 8.380 nan 0.000 0.480 257 I N -1.309 119.290 120.570 0.048 0.000 2.656 257 I HA 0.534 4.683 4.170 -0.034 0.000 0.292 257 I C -0.496 175.622 176.117 0.001 0.000 1.144 257 I CA -1.103 60.209 61.300 0.020 0.000 1.038 257 I CB 2.031 40.031 38.000 -0.000 0.000 1.244 257 I HN 0.334 nan 8.210 nan 0.000 0.420 258 R N 2.617 123.112 120.500 -0.008 0.000 2.817 258 R HA -0.043 4.276 4.340 -0.034 0.000 0.264 258 R C 0.895 177.183 176.300 -0.021 0.000 1.009 258 R CA 0.071 56.159 56.100 -0.019 0.000 1.133 258 R CB 0.296 30.576 30.300 -0.034 0.000 1.013 258 R HN 0.740 nan 8.270 nan 0.000 0.453 259 Q N 1.830 121.617 119.800 -0.021 0.000 2.124 259 Q HA -0.184 4.135 4.340 -0.034 0.000 0.202 259 Q C 0.459 176.443 176.000 -0.027 0.000 0.977 259 Q CA 2.194 57.986 55.803 -0.019 0.000 0.850 259 Q CB -0.003 28.725 28.738 -0.016 0.000 0.901 259 Q HN 0.647 nan 8.270 nan 0.000 0.429 260 D N -0.625 119.755 120.400 -0.033 0.000 2.156 260 D HA -0.210 4.409 4.640 -0.034 0.000 0.190 260 D C 1.733 178.010 176.300 -0.039 0.000 0.998 260 D CA 2.411 56.386 54.000 -0.043 0.000 0.842 260 D CB -0.821 39.943 40.800 -0.060 0.000 0.974 260 D HN 0.265 nan 8.370 nan 0.000 0.447 261 T N 0.306 114.838 114.554 -0.037 0.000 2.720 261 T HA -0.233 4.096 4.350 -0.034 0.000 0.268 261 T C 1.787 176.472 174.700 -0.025 0.000 1.037 261 T CA 1.618 63.713 62.100 -0.009 0.000 1.144 261 T CB -0.376 68.494 68.868 0.003 0.000 0.864 261 T HN 0.085 nan 8.240 nan 0.000 0.444 262 M N 2.268 121.847 119.600 -0.035 0.000 2.192 262 M HA -0.164 4.296 4.480 -0.034 0.000 0.259 262 M C 1.482 177.738 176.300 -0.073 0.000 1.071 262 M CA 1.541 56.811 55.300 -0.049 0.000 1.082 262 M CB -0.591 31.991 32.600 -0.029 0.000 1.373 262 M HN 0.124 nan 8.290 nan 0.000 0.408 263 N N 0.063 118.725 118.700 -0.063 0.000 2.132 263 N HA -0.054 4.666 4.740 -0.034 0.000 0.187 263 N C 1.746 177.191 175.510 -0.108 0.000 1.038 263 N CA 2.043 55.044 53.050 -0.081 0.000 0.846 263 N CB -1.132 37.322 38.487 -0.056 0.000 1.012 263 N HN 0.504 nan 8.380 nan 0.000 0.429 264 V N 0.216 120.084 119.914 -0.076 0.000 2.794 264 V HA -0.058 4.041 4.120 -0.034 0.000 0.260 264 V C 1.214 177.178 176.094 -0.217 0.000 1.103 264 V CA 0.555 62.799 62.300 -0.093 0.000 1.125 264 V CB -1.392 30.457 31.823 0.043 0.000 0.702 264 V HN -0.082 nan 8.190 nan 0.000 0.494 265 V N 1.936 121.714 119.914 -0.227 0.000 2.585 265 V HA 0.157 4.256 4.120 -0.034 0.000 0.296 265 V C -1.911 173.949 176.094 -0.391 0.000 1.035 265 V CA -0.975 61.106 62.300 -0.366 0.000 1.084 265 V CB 0.376 32.043 31.823 -0.261 0.000 0.953 265 V HN 0.371 nan 8.190 nan 0.000 0.483 266 P HA 0.085 nan 4.420 nan 0.000 0.262 266 P C -0.354 176.810 177.300 -0.226 0.000 1.455 266 P CA 0.059 62.936 63.100 -0.372 0.000 1.217 266 P CB -0.190 31.242 31.700 -0.448 0.000 1.625 267 K N 3.136 123.401 120.400 -0.225 0.000 2.118 267 K HA 0.586 4.885 4.320 -0.034 0.000 0.267 267 K C -0.360 176.156 176.600 -0.140 0.000 0.991 267 K CA -0.703 55.443 56.287 -0.235 0.000 0.916 267 K CB 1.186 33.399 32.500 -0.478 0.000 1.041 267 K HN 0.061 nan 8.250 nan 0.000 0.455 268 I N 2.186 122.749 120.570 -0.012 0.000 2.730 268 I HA 0.366 4.515 4.170 -0.034 0.000 0.298 268 I C -1.087 175.253 176.117 0.372 0.000 1.089 268 I CA -1.011 60.379 61.300 0.150 0.000 1.041 268 I CB 1.672 39.743 38.000 0.120 0.000 1.235 268 I HN 0.732 nan 8.210 nan 0.000 0.423 269 F N 6.223 126.339 119.950 0.276 0.000 2.443 269 F HA 0.767 5.273 4.527 -0.035 0.000 0.335 269 F C -0.762 175.122 175.800 0.141 0.000 1.104 269 F CA -0.602 57.565 58.000 0.278 0.000 1.013 269 F CB 1.322 40.486 39.000 0.273 0.000 1.136 269 F HN 0.301 nan 8.300 nan 0.000 0.470 270 I N 5.915 126.119 120.570 -0.611 0.000 2.763 270 I HA 0.193 4.342 4.170 -0.034 0.000 0.279 270 I C -1.373 174.438 176.117 -0.511 0.000 1.495 270 I CA -0.170 60.923 61.300 -0.346 0.000 1.125 270 I CB 0.996 38.948 38.000 -0.080 0.000 1.467 270 I HN 0.730 nan 8.210 nan 0.000 0.423 271 D N 5.778 125.916 120.400 -0.437 0.000 3.027 271 D HA -0.154 4.466 4.640 -0.034 0.000 0.219 271 D C 0.234 176.312 176.300 -0.370 0.000 1.110 271 D CA 1.209 55.044 54.000 -0.276 0.000 0.841 271 D CB -1.056 39.638 40.800 -0.177 0.000 1.096 271 D HN 0.792 nan 8.370 nan 0.000 0.435 272 N N -1.659 116.620 118.700 -0.703 0.000 2.708 272 N HA -0.237 4.482 4.740 -0.034 0.000 0.251 272 N C 0.093 175.351 175.510 -0.421 0.000 1.123 272 N CA 1.632 54.465 53.050 -0.361 0.000 0.739 272 N CB -1.622 36.869 38.487 0.008 0.000 1.113 272 N HN 0.686 nan 8.380 nan 0.000 0.561 273 I N -4.725 115.460 120.570 -0.643 0.000 2.769 273 I HA 0.580 4.730 4.170 -0.034 0.000 0.298 273 I C -0.692 175.247 176.117 -0.296 0.000 1.128 273 I CA -1.342 59.750 61.300 -0.346 0.000 1.031 273 I CB 1.180 39.097 38.000 -0.138 0.000 1.235 273 I HN -0.182 nan 8.210 nan 0.000 0.423 274 Y N 5.107 125.370 120.300 -0.061 0.000 2.320 274 Y HA 0.711 5.241 4.550 -0.034 0.000 0.334 274 Y C 0.334 176.234 175.900 -0.001 0.000 1.055 274 Y CA -1.227 56.865 58.100 -0.012 0.000 1.143 274 Y CB 1.338 39.821 38.460 0.038 0.000 1.193 274 Y HN 0.672 nan 8.280 nan 0.000 0.477 275 I N -0.406 120.276 120.570 0.188 0.000 2.797 275 I HA 0.687 4.836 4.170 -0.034 0.000 0.307 275 I C -0.927 175.240 176.117 0.084 0.000 1.033 275 I CA -1.361 60.011 61.300 0.121 0.000 1.071 275 I CB 1.798 39.839 38.000 0.069 0.000 1.255 275 I HN 0.113 nan 8.210 nan 0.000 0.445 276 V N 3.610 123.586 119.914 0.102 0.000 2.397 276 V HA -0.001 4.098 4.120 -0.034 0.000 0.262 276 V C 0.499 176.643 176.094 0.083 0.000 1.047 276 V CA -0.030 62.318 62.300 0.081 0.000 1.003 276 V CB -0.001 31.926 31.823 0.173 0.000 1.037 276 V HN 0.858 nan 8.190 nan 0.000 0.480 277 D N 8.142 128.566 120.400 0.040 0.000 3.434 277 D HA -0.111 4.508 4.640 -0.034 0.000 0.215 277 D C -1.342 175.014 176.300 0.092 0.000 1.157 277 D CA -0.549 53.489 54.000 0.064 0.000 0.785 277 D CB 1.185 42.049 40.800 0.107 0.000 1.164 277 D HN 0.294 nan 8.370 nan 0.000 0.580 278 P HA -0.173 nan 4.420 nan 0.000 0.218 278 P C 1.262 178.662 177.300 0.167 0.000 1.147 278 P CA 1.319 64.377 63.100 -0.070 0.000 0.827 278 P CB 0.168 31.574 31.700 -0.490 0.000 0.778 279 T N -1.204 113.539 114.554 0.314 0.000 2.614 279 T HA -0.180 4.150 4.350 -0.034 0.000 0.263 279 T C 1.394 176.244 174.700 0.250 0.000 1.055 279 T CA 1.196 63.505 62.100 0.350 0.000 1.162 279 T CB -1.134 67.963 68.868 0.381 0.000 0.863 279 T HN -0.002 nan 8.240 nan 0.000 0.414 280 F N 2.023 122.012 119.950 0.065 0.000 2.043 280 F HA -0.192 4.313 4.527 -0.036 0.000 0.297 280 F C 2.676 178.503 175.800 0.045 0.000 1.121 280 F CA 1.633 59.634 58.000 0.002 0.000 1.199 280 F CB -0.673 38.299 39.000 -0.046 0.000 0.968 280 F HN 0.174 nan 8.300 nan 0.000 0.478 281 Q N -0.694 119.229 119.800 0.205 0.000 2.325 281 Q HA -0.245 4.075 4.340 -0.034 0.000 0.211 281 Q C 2.004 178.039 176.000 0.058 0.000 0.988 281 Q CA 1.494 57.374 55.803 0.128 0.000 0.887 281 Q CB -0.464 28.368 28.738 0.157 0.000 0.915 281 Q HN 0.414 nan 8.270 nan 0.000 0.440 282 L N -0.193 121.078 121.223 0.080 0.000 2.307 282 L HA -0.042 4.277 4.340 -0.034 0.000 0.211 282 L C 1.743 178.640 176.870 0.045 0.000 1.099 282 L CA 1.026 55.923 54.840 0.095 0.000 0.816 282 L CB -0.231 41.925 42.059 0.163 0.000 0.952 282 L HN 0.148 nan 8.230 nan 0.000 0.455 283 L N -0.122 121.079 121.223 -0.036 0.000 2.056 283 L HA -0.170 4.149 4.340 -0.034 0.000 0.207 283 L C 2.225 179.030 176.870 -0.108 0.000 1.078 283 L CA 1.395 56.183 54.840 -0.088 0.000 0.749 283 L CB -1.370 40.547 42.059 -0.236 0.000 0.901 283 L HN 0.418 nan 8.230 nan 0.000 0.433 284 N N -0.301 118.289 118.700 -0.184 0.000 2.223 284 N HA -0.210 4.510 4.740 -0.034 0.000 0.185 284 N C 1.810 177.251 175.510 -0.116 0.000 1.016 284 N CA 0.981 53.940 53.050 -0.153 0.000 0.863 284 N CB -0.129 38.270 38.487 -0.146 0.000 0.983 284 N HN 0.174 nan 8.380 nan 0.000 0.429 285 M N 1.515 121.075 119.600 -0.066 0.000 2.089 285 M HA -0.115 4.345 4.480 -0.034 0.000 0.257 285 M C 1.787 178.090 176.300 0.005 0.000 1.071 285 M CA 1.415 56.692 55.300 -0.039 0.000 1.096 285 M CB -0.472 32.188 32.600 0.101 0.000 1.330 285 M HN 0.076 nan 8.290 nan 0.000 0.403 286 I N -1.334 119.285 120.570 0.082 0.000 2.353 286 I HA -0.256 3.894 4.170 -0.034 0.000 0.248 286 I C 2.357 178.532 176.117 0.096 0.000 1.119 286 I CA 1.080 62.465 61.300 0.142 0.000 1.417 286 I CB -0.613 37.454 38.000 0.112 0.000 1.078 286 I HN 0.292 nan 8.210 nan 0.000 0.421 287 K N 0.936 121.357 120.400 0.036 0.000 2.217 287 K HA -0.140 4.160 4.320 -0.034 0.000 0.202 287 K C 2.233 178.803 176.600 -0.050 0.000 1.051 287 K CA 0.954 57.280 56.287 0.066 0.000 0.952 287 K CB 0.040 32.552 32.500 0.021 0.000 0.736 287 K HN 0.231 nan 8.250 nan 0.000 0.453 288 M N -0.280 119.199 119.600 -0.202 0.000 2.099 288 M HA -0.114 4.346 4.480 -0.034 0.000 0.262 288 M C 0.966 177.047 176.300 -0.365 0.000 1.067 288 M CA 1.694 56.773 55.300 -0.368 0.000 1.124 288 M CB -0.093 32.148 32.600 -0.599 0.000 1.353 288 M HN 0.024 nan 8.290 nan 0.000 0.410 289 F N 0.019 119.907 119.950 -0.103 0.000 2.788 289 F HA -0.042 4.465 4.527 -0.033 0.000 0.300 289 F C 2.113 177.848 175.800 -0.109 0.000 1.229 289 F CA 0.337 58.255 58.000 -0.136 0.000 1.446 289 F CB -0.273 38.636 39.000 -0.152 0.000 1.118 289 F HN 0.255 nan 8.300 nan 0.000 0.579 290 S N -0.430 115.306 115.700 0.061 0.000 2.557 290 S HA 0.032 4.481 4.470 -0.034 0.000 0.223 290 S C 0.549 175.158 174.600 0.014 0.000 0.969 290 S CA -0.299 57.929 58.200 0.047 0.000 0.927 290 S CB -0.154 63.138 63.200 0.153 0.000 0.806 290 S HN 0.204 nan 8.310 nan 0.000 0.489 291 Q N 2.187 121.962 119.800 -0.041 0.000 2.465 291 Q HA 0.339 4.659 4.340 -0.034 0.000 0.237 291 Q C 0.854 176.787 176.000 -0.112 0.000 1.051 291 Q CA -0.316 55.429 55.803 -0.096 0.000 0.874 291 Q CB 0.011 28.669 28.738 -0.132 0.000 1.207 291 Q HN 0.524 nan 8.270 nan 0.000 0.508 292 I N 2.958 123.429 120.570 -0.165 0.000 2.121 292 I HA -0.417 3.732 4.170 -0.034 0.000 0.243 292 I C 1.541 177.595 176.117 -0.106 0.000 1.047 292 I CA 2.404 63.610 61.300 -0.156 0.000 1.308 292 I CB -0.017 37.810 38.000 -0.287 0.000 1.015 292 I HN 0.876 nan 8.210 nan 0.000 0.410 293 D N 0.908 121.229 120.400 -0.132 0.000 2.200 293 D HA -0.293 4.326 4.640 -0.034 0.000 0.192 293 D C 1.871 178.146 176.300 -0.041 0.000 1.008 293 D CA 1.672 55.626 54.000 -0.076 0.000 0.872 293 D CB -0.232 40.517 40.800 -0.085 0.000 0.923 293 D HN 0.378 nan 8.370 nan 0.000 0.447 294 R N -0.179 120.285 120.500 -0.060 0.000 2.313 294 R HA 0.140 4.459 4.340 -0.034 0.000 0.199 294 R C 2.058 178.366 176.300 0.013 0.000 0.958 294 R CA -0.044 56.025 56.100 -0.052 0.000 1.047 294 R CB -0.200 29.998 30.300 -0.171 0.000 0.955 294 R HN 0.425 nan 8.270 nan 0.000 0.481 295 L N -0.012 121.220 121.223 0.015 0.000 2.513 295 L HA 0.093 4.412 4.340 -0.034 0.000 0.222 295 L C 0.986 177.872 176.870 0.028 0.000 1.096 295 L CA 0.532 55.386 54.840 0.024 0.000 0.857 295 L CB 0.063 42.119 42.059 -0.005 0.000 1.026 295 L HN 0.100 nan 8.230 nan 0.000 0.469 296 E N -0.110 120.106 120.200 0.027 0.000 2.437 296 E HA -0.053 4.277 4.350 -0.034 0.000 0.189 296 E C 0.126 176.767 176.600 0.069 0.000 1.054 296 E CA 0.152 56.575 56.400 0.039 0.000 0.874 296 E CB 0.330 30.045 29.700 0.024 0.000 1.011 296 E HN 0.380 nan 8.360 nan 0.000 0.474 297 D N -0.484 119.975 120.400 0.098 0.000 2.473 297 D HA 0.030 4.650 4.640 -0.034 0.000 0.242 297 D C 1.202 177.692 176.300 0.316 0.000 1.106 297 D CA -0.086 54.028 54.000 0.190 0.000 0.854 297 D CB 0.465 41.377 40.800 0.186 0.000 1.192 297 D HN 0.008 nan 8.370 nan 0.000 0.503 298 L N 0.151 121.474 121.223 0.166 0.000 2.127 298 L HA 0.221 4.541 4.340 -0.034 0.000 0.203 298 L C 0.858 177.827 176.870 0.166 0.000 1.080 298 L CA 1.187 56.117 54.840 0.150 0.000 0.768 298 L CB -0.047 41.946 42.059 -0.109 0.000 0.924 298 L HN -0.252 nan 8.230 nan 0.000 0.444 299 S N 0.442 116.200 115.700 0.096 0.000 3.864 299 S HA 0.110 4.560 4.470 -0.034 0.000 0.202 299 S C 0.650 175.304 174.600 0.090 0.000 1.402 299 S CA 0.143 58.387 58.200 0.073 0.000 1.072 299 S CB -0.407 62.821 63.200 0.046 0.000 1.383 299 S HN 0.381 nan 8.310 nan 0.000 0.458 300 K N 0.089 120.568 120.400 0.131 0.000 3.060 300 K HA 0.112 4.411 4.320 -0.034 0.000 0.250 300 K C -0.533 176.122 176.600 0.093 0.000 2.263 300 K CA -0.452 55.900 56.287 0.109 0.000 1.402 300 K CB 0.223 32.799 32.500 0.126 0.000 2.541 300 K HN -0.011 nan 8.250 nan 0.000 0.469 301 D N 2.687 123.165 120.400 0.129 0.000 3.179 301 D HA 0.193 4.812 4.640 -0.034 0.000 0.267 301 D C -2.224 174.097 176.300 0.035 0.000 1.348 301 D CA -1.506 52.475 54.000 -0.031 0.000 0.897 301 D CB 0.788 41.412 40.800 -0.292 0.000 1.062 301 D HN 0.006 nan 8.370 nan 0.000 0.494 302 P HA -0.187 nan 4.420 nan 0.000 0.221 302 P C 1.373 178.737 177.300 0.107 0.000 1.141 302 P CA 1.020 64.221 63.100 0.169 0.000 0.794 302 P CB 0.353 32.103 31.700 0.084 0.000 0.764 303 E N -0.233 119.973 120.200 0.009 0.000 2.201 303 E HA -0.077 4.253 4.350 -0.034 0.000 0.193 303 E C 1.857 178.401 176.600 -0.093 0.000 0.957 303 E CA 0.630 57.017 56.400 -0.022 0.000 0.858 303 E CB -0.932 28.749 29.700 -0.031 0.000 0.816 303 E HN 0.150 nan 8.360 nan 0.000 0.475 304 K N 0.828 121.071 120.400 -0.263 0.000 2.052 304 K HA -0.193 4.106 4.320 -0.034 0.000 0.215 304 K C 1.989 178.375 176.600 -0.356 0.000 1.053 304 K CA 2.309 58.338 56.287 -0.429 0.000 0.934 304 K CB -0.409 31.610 32.500 -0.801 0.000 0.717 304 K HN 0.145 nan 8.250 nan 0.000 0.450 305 F N 0.506 120.510 119.950 0.089 0.000 2.367 305 F HA 0.015 4.521 4.527 -0.034 0.000 0.298 305 F C 2.073 177.924 175.800 0.084 0.000 1.094 305 F CA 0.670 58.749 58.000 0.131 0.000 1.409 305 F CB -0.581 38.559 39.000 0.233 0.000 1.064 305 F HN 0.153 nan 8.300 nan 0.000 0.528 306 N N 0.447 119.254 118.700 0.178 0.000 2.334 306 N HA -0.171 4.548 4.740 -0.034 0.000 0.187 306 N C 1.640 177.198 175.510 0.080 0.000 1.016 306 N CA 1.122 54.235 53.050 0.105 0.000 0.879 306 N CB -0.091 38.431 38.487 0.058 0.000 0.965 306 N HN 0.320 nan 8.380 nan 0.000 0.438 307 A N 0.458 123.321 122.820 0.071 0.000 1.884 307 A HA 0.070 4.369 4.320 -0.034 0.000 0.212 307 A C 2.010 179.650 177.584 0.093 0.000 1.265 307 A CA 0.410 52.485 52.037 0.064 0.000 0.626 307 A CB -0.235 18.788 19.000 0.038 0.000 0.943 307 A HN 0.225 nan 8.150 nan 0.000 0.466 308 R N -0.765 119.800 120.500 0.108 0.000 2.113 308 R HA -0.250 4.069 4.340 -0.034 0.000 0.244 308 R C 2.113 178.501 176.300 0.147 0.000 1.142 308 R CA 1.838 58.014 56.100 0.127 0.000 0.953 308 R CB -0.980 29.411 30.300 0.151 0.000 0.860 308 R HN 0.558 nan 8.270 nan 0.000 0.438 309 M N 1.744 121.450 119.600 0.176 0.000 3.903 309 M HA -0.288 4.171 4.480 -0.034 0.000 0.297 309 M C 2.291 178.674 176.300 0.139 0.000 1.035 309 M CA 2.390 57.791 55.300 0.168 0.000 1.052 309 M CB -0.908 31.782 32.600 0.151 0.000 1.178 309 M HN 0.178 nan 8.290 nan 0.000 0.648 310 A N -1.431 121.454 122.820 0.108 0.000 1.997 310 A HA -0.217 4.083 4.320 -0.034 0.000 0.221 310 A C 2.135 179.801 177.584 0.137 0.000 1.172 310 A CA 2.637 54.735 52.037 0.102 0.000 0.645 310 A CB -1.762 17.279 19.000 0.068 0.000 0.813 310 A HN 0.816 nan 8.150 nan 0.000 0.454 311 T N -0.396 114.236 114.554 0.129 0.000 2.946 311 T HA -0.112 4.217 4.350 -0.034 0.000 0.271 311 T C 1.707 176.519 174.700 0.186 0.000 1.104 311 T CA 1.669 63.851 62.100 0.137 0.000 1.114 311 T CB -0.253 68.679 68.868 0.107 0.000 0.867 311 T HN 0.540 nan 8.240 nan 0.000 0.513 312 M N -0.261 119.457 119.600 0.198 0.000 2.556 312 M HA 0.240 4.700 4.480 -0.034 0.000 0.259 312 M C 2.028 178.518 176.300 0.317 0.000 1.175 312 M CA 0.771 56.223 55.300 0.253 0.000 1.202 312 M CB -0.257 32.468 32.600 0.209 0.000 1.298 312 M HN 0.102 nan 8.290 nan 0.000 0.492 313 L N 0.438 121.824 121.223 0.272 0.000 2.129 313 L HA -0.246 4.073 4.340 -0.034 0.000 0.212 313 L C 2.397 179.521 176.870 0.423 0.000 1.087 313 L CA 1.257 56.306 54.840 0.349 0.000 0.757 313 L CB -0.581 41.570 42.059 0.152 0.000 0.896 313 L HN 0.308 nan 8.230 nan 0.000 0.434 314 E N -0.730 119.658 120.200 0.313 0.000 2.072 314 E HA -0.238 4.091 4.350 -0.034 0.000 0.190 314 E C 1.997 178.789 176.600 0.319 0.000 0.982 314 E CA 1.148 57.721 56.400 0.288 0.000 0.803 314 E CB -0.310 29.515 29.700 0.209 0.000 0.755 314 E HN 0.411 nan 8.360 nan 0.000 0.453 315 Y N 0.999 121.427 120.300 0.213 0.000 2.036 315 Y HA -0.277 4.252 4.550 -0.034 0.000 0.273 315 Y C 2.244 178.256 175.900 0.187 0.000 1.135 315 Y CA 2.663 60.891 58.100 0.214 0.000 1.106 315 Y CB -0.958 37.612 38.460 0.184 0.000 0.976 315 Y HN 0.037 nan 8.280 nan 0.000 0.483 316 V N 0.214 120.230 119.914 0.169 0.000 2.252 316 V HA -0.332 3.768 4.120 -0.034 0.000 0.249 316 V C 2.486 178.548 176.094 -0.054 0.000 1.056 316 V CA 2.466 64.812 62.300 0.076 0.000 1.022 316 V CB -1.343 30.653 31.823 0.288 0.000 0.641 316 V HN 0.505 nan 8.190 nan 0.000 0.445 317 R N -0.664 119.844 120.500 0.013 0.000 2.133 317 R HA -0.266 4.054 4.340 -0.034 0.000 0.247 317 R C 2.333 178.604 176.300 -0.048 0.000 1.151 317 R CA 2.581 58.615 56.100 -0.111 0.000 0.971 317 R CB -0.532 29.831 30.300 0.106 0.000 0.866 317 R HN 0.774 nan 8.270 nan 0.000 0.447 318 Y N 0.563 120.794 120.300 -0.114 0.000 2.347 318 Y HA 0.032 4.562 4.550 -0.034 0.000 0.294 318 Y C 2.030 177.773 175.900 -0.261 0.000 1.117 318 Y CA 1.620 59.635 58.100 -0.141 0.000 1.184 318 Y CB -0.328 38.077 38.460 -0.091 0.000 1.047 318 Y HN -0.045 nan 8.280 nan 0.000 0.546 319 T N 0.090 114.165 114.554 -0.797 0.000 2.732 319 T HA -0.101 4.228 4.350 -0.034 0.000 0.261 319 T C 0.768 174.888 174.700 -0.966 0.000 1.040 319 T CA 1.789 63.215 62.100 -1.123 0.000 1.145 319 T CB -0.298 67.703 68.868 -1.445 0.000 0.866 319 T HN 0.453 nan 8.240 nan 0.000 0.427 320 H N 0.102 118.983 119.070 -0.315 0.000 2.475 320 H HA 0.416 4.952 4.556 -0.034 0.000 0.276 320 H C 1.189 176.387 175.328 -0.216 0.000 1.126 320 H CA -0.275 55.637 56.048 -0.226 0.000 1.023 320 H CB -0.273 29.387 29.762 -0.171 0.000 1.669 320 H HN 0.449 nan 8.280 nan 0.000 0.573 321 G N 2.689 111.379 108.800 -0.183 0.000 2.196 321 G HA2 -0.267 3.672 3.960 -0.034 0.000 0.261 321 G HA3 -0.267 3.672 3.960 -0.034 0.000 0.261 321 G C 0.173 174.946 174.900 -0.212 0.000 0.832 321 G CA -0.193 44.808 45.100 -0.165 0.000 1.246 321 G HN 0.313 nan 8.290 nan 0.000 0.383 322 I N 1.169 121.531 120.570 -0.348 0.000 2.505 322 I HA 0.044 4.194 4.170 -0.034 0.000 0.287 322 I C 1.368 177.088 176.117 -0.661 0.000 1.104 322 I CA -0.862 60.115 61.300 -0.538 0.000 1.387 322 I CB 0.820 38.357 38.000 -0.772 0.000 1.404 322 I HN 0.107 nan 8.210 nan 0.000 0.528 323 V N 8.969 128.695 119.914 -0.314 0.000 2.450 323 V HA -0.090 4.010 4.120 -0.034 0.000 0.264 323 V C 0.050 176.138 176.094 -0.010 0.000 0.996 323 V CA 0.670 62.890 62.300 -0.133 0.000 1.138 323 V CB -1.128 30.667 31.823 -0.046 0.000 1.051 323 V HN 0.459 nan 8.190 nan 0.000 0.470 324 F N 6.865 126.833 119.950 0.031 0.000 2.318 324 F HA 0.416 4.922 4.527 -0.035 0.000 0.356 324 F C 0.313 176.129 175.800 0.027 0.000 1.109 324 F CA -1.019 57.002 58.000 0.034 0.000 1.234 324 F CB 0.707 39.731 39.000 0.041 0.000 1.545 324 F HN 0.598 nan 8.300 nan 0.000 0.534 325 D N 1.315 121.847 120.400 0.219 0.000 2.788 325 D HA 0.144 4.763 4.640 -0.034 0.000 0.247 325 D C 0.909 177.267 176.300 0.097 0.000 1.236 325 D CA -0.653 53.420 54.000 0.121 0.000 0.898 325 D CB 1.649 42.499 40.800 0.084 0.000 1.401 325 D HN 0.484 nan 8.370 nan 0.000 0.549 326 G N 2.339 111.177 108.800 0.064 0.000 2.626 326 G HA2 -0.325 3.614 3.960 -0.034 0.000 0.224 326 G HA3 -0.325 3.614 3.960 -0.034 0.000 0.224 326 G C 0.928 175.857 174.900 0.048 0.000 1.095 326 G CA 0.687 45.814 45.100 0.045 0.000 0.738 326 G HN 0.519 nan 8.290 nan 0.000 0.600 327 K N 0.702 121.131 120.400 0.049 0.000 2.382 327 K HA 0.156 4.455 4.320 -0.034 0.000 0.286 327 K C -0.606 176.025 176.600 0.051 0.000 1.062 327 K CA -0.104 56.209 56.287 0.042 0.000 1.000 327 K CB 0.263 32.783 32.500 0.034 0.000 0.954 327 K HN 0.071 nan 8.250 nan 0.000 0.470 328 R N 3.595 124.124 120.500 0.049 0.000 2.603 328 R HA 0.096 4.415 4.340 -0.034 0.000 0.280 328 R C -0.937 175.398 176.300 0.057 0.000 1.185 328 R CA -0.638 55.497 56.100 0.059 0.000 1.039 328 R CB 0.410 30.758 30.300 0.080 0.000 1.247 328 R HN 0.944 nan 8.270 nan 0.000 0.413 329 N N 1.632 120.364 118.700 0.052 0.000 2.364 329 N HA 0.119 4.839 4.740 -0.034 0.000 0.264 329 N C -0.190 175.377 175.510 0.094 0.000 1.263 329 N CA -0.345 52.735 53.050 0.050 0.000 0.959 329 N CB 0.268 38.767 38.487 0.019 0.000 1.204 329 N HN 0.472 nan 8.380 nan 0.000 0.550 330 N N -1.465 117.286 118.700 0.085 0.000 2.712 330 N HA -0.214 4.505 4.740 -0.034 0.000 0.261 330 N C -0.846 174.813 175.510 0.249 0.000 0.950 330 N CA 0.768 53.905 53.050 0.145 0.000 0.821 330 N CB -0.922 37.620 38.487 0.093 0.000 0.919 330 N HN 0.523 nan 8.380 nan 0.000 0.551 331 M N -0.150 119.535 119.600 0.142 0.000 2.527 331 M HA 0.380 4.840 4.480 -0.034 0.000 0.283 331 M C -1.651 174.681 176.300 0.053 0.000 1.188 331 M CA -2.049 53.306 55.300 0.093 0.000 0.941 331 M CB -0.491 32.154 32.600 0.076 0.000 1.498 331 M HN -0.162 nan 8.290 nan 0.000 0.510 332 P HA -0.173 nan 4.420 nan 0.000 0.015 332 P C -1.017 176.299 177.300 0.026 0.000 0.540 332 P CA 0.460 63.570 63.100 0.017 0.000 1.034 332 P CB -1.196 30.518 31.700 0.023 0.000 1.906 333 M N -0.912 118.707 119.600 0.033 0.000 2.219 333 M HA -0.091 4.369 4.480 -0.034 0.000 0.340 333 M C 0.898 177.217 176.300 0.032 0.000 1.135 333 M CA 0.844 56.177 55.300 0.056 0.000 0.976 333 M CB -0.341 32.306 32.600 0.078 0.000 1.713 333 M HN 0.115 nan 8.290 nan 0.000 0.457 334 K N 2.373 122.792 120.400 0.032 0.000 2.367 334 K HA 0.073 4.373 4.320 -0.034 0.000 0.275 334 K C -1.137 175.465 176.600 0.003 0.000 1.125 334 K CA -0.043 56.253 56.287 0.014 0.000 1.133 334 K CB -0.042 32.466 32.500 0.014 0.000 0.875 334 K HN 0.743 nan 8.250 nan 0.000 0.467 335 C N 6.344 125.636 119.300 -0.013 0.000 2.307 335 C HA 0.423 4.862 4.460 -0.034 0.000 0.340 335 C C -0.084 174.884 174.990 -0.037 0.000 1.275 335 C CA -1.195 57.803 59.018 -0.034 0.000 1.811 335 C CB -0.512 27.194 27.740 -0.058 0.000 2.372 335 C HN 0.560 nan 8.230 nan 0.000 0.531 336 I N 4.721 125.266 120.570 -0.043 0.000 2.390 336 I HA 0.302 4.452 4.170 -0.034 0.000 0.283 336 I C 0.062 176.145 176.117 -0.058 0.000 1.016 336 I CA -1.092 60.182 61.300 -0.043 0.000 1.151 336 I CB 0.669 38.648 38.000 -0.035 0.000 1.293 336 I HN 0.591 nan 8.210 nan 0.000 0.458 337 I N 4.860 125.397 120.570 -0.055 0.000 2.243 337 I HA 0.073 4.222 4.170 -0.034 0.000 0.297 337 I C 0.768 176.854 176.117 -0.051 0.000 1.161 337 I CA -0.236 61.028 61.300 -0.059 0.000 1.298 337 I CB -0.068 37.904 38.000 -0.047 0.000 1.475 337 I HN 0.472 nan 8.210 nan 0.000 0.561 338 D N 5.688 126.051 120.400 -0.063 0.000 2.451 338 D HA -0.109 4.510 4.640 -0.034 0.000 0.254 338 D C 0.871 177.144 176.300 -0.045 0.000 1.204 338 D CA 0.596 54.564 54.000 -0.053 0.000 0.896 338 D CB 0.963 41.724 40.800 -0.065 0.000 1.136 338 D HN 0.584 nan 8.370 nan 0.000 0.499 339 E N 3.171 123.355 120.200 -0.028 0.000 2.442 339 E HA -0.060 4.270 4.350 -0.034 0.000 0.195 339 E C 0.880 177.474 176.600 -0.011 0.000 1.030 339 E CA 0.020 56.411 56.400 -0.014 0.000 0.869 339 E CB 0.307 30.006 29.700 -0.002 0.000 0.857 339 E HN 0.417 nan 8.360 nan 0.000 0.505 340 N N 0.760 119.450 118.700 -0.017 0.000 2.416 340 N HA -0.028 4.692 4.740 -0.034 0.000 0.177 340 N C 0.749 176.250 175.510 -0.015 0.000 1.036 340 N CA 0.579 53.621 53.050 -0.012 0.000 0.901 340 N CB 0.174 38.654 38.487 -0.013 0.000 0.976 340 N HN 0.220 nan 8.380 nan 0.000 0.444 341 N N 0.466 119.147 118.700 -0.031 0.000 2.227 341 N HA 0.103 4.823 4.740 -0.034 0.000 0.196 341 N C -0.290 175.193 175.510 -0.044 0.000 1.142 341 N CA -0.049 52.975 53.050 -0.042 0.000 0.887 341 N CB 0.823 39.262 38.487 -0.081 0.000 1.022 341 N HN 0.044 nan 8.380 nan 0.000 0.500 342 R N 0.449 120.929 120.500 -0.034 0.000 3.267 342 R HA -0.138 4.182 4.340 -0.034 0.000 0.254 342 R C -1.186 175.083 176.300 -0.052 0.000 0.993 342 R CA 0.495 56.586 56.100 -0.015 0.000 0.670 342 R CB -1.763 28.553 30.300 0.027 0.000 1.125 342 R HN 0.242 nan 8.270 nan 0.000 0.434 343 I N -0.304 120.197 120.570 -0.115 0.000 2.610 343 I HA 0.225 4.375 4.170 -0.034 0.000 0.289 343 I C 0.654 176.671 176.117 -0.166 0.000 1.163 343 I CA -0.937 60.240 61.300 -0.204 0.000 1.044 343 I CB 2.076 39.816 38.000 -0.434 0.000 1.251 343 I HN -0.205 nan 8.210 nan 0.000 0.424 344 V N 3.574 123.400 119.914 -0.146 0.000 3.751 344 V HA 0.479 4.578 4.120 -0.034 0.000 0.274 344 V C 0.227 176.247 176.094 -0.123 0.000 0.960 344 V CA -0.076 62.148 62.300 -0.126 0.000 0.960 344 V CB 1.095 32.832 31.823 -0.143 0.000 1.244 344 V HN 0.838 nan 8.190 nan 0.000 0.417 345 T N 0.050 114.549 114.554 -0.092 0.000 4.009 345 T HA 0.274 4.604 4.350 -0.034 0.000 0.323 345 T C -0.917 173.764 174.700 -0.032 0.000 0.760 345 T CA -0.265 61.794 62.100 -0.068 0.000 0.987 345 T CB 0.888 69.718 68.868 -0.063 0.000 1.070 345 T HN 0.345 nan 8.240 nan 0.000 0.471 346 V N 3.348 123.257 119.914 -0.008 0.000 2.481 346 V HA 0.550 4.649 4.120 -0.034 0.000 0.286 346 V C 0.914 177.057 176.094 0.081 0.000 1.042 346 V CA -0.613 61.705 62.300 0.030 0.000 0.928 346 V CB 1.801 33.648 31.823 0.040 0.000 0.986 346 V HN 0.971 nan 8.190 nan 0.000 0.462 347 T N -0.737 113.868 114.554 0.084 0.000 3.598 347 T HA 0.078 4.407 4.350 -0.034 0.000 0.343 347 T C 1.312 176.103 174.700 0.151 0.000 1.697 347 T CA 0.127 62.291 62.100 0.108 0.000 1.247 347 T CB -0.026 68.888 68.868 0.076 0.000 1.210 347 T HN 0.871 nan 8.240 nan 0.000 0.820 348 T N -0.109 114.570 114.554 0.208 0.000 2.897 348 T HA -0.256 4.073 4.350 -0.034 0.000 0.271 348 T C 1.856 176.685 174.700 0.215 0.000 1.084 348 T CA 1.236 63.505 62.100 0.281 0.000 1.123 348 T CB -0.428 68.689 68.868 0.416 0.000 0.865 348 T HN 0.593 nan 8.240 nan 0.000 0.496 349 K N 2.723 123.189 120.400 0.109 0.000 2.248 349 K HA -0.339 3.961 4.320 -0.034 0.000 0.216 349 K C 1.335 177.917 176.600 -0.030 0.000 0.902 349 K CA 2.751 59.056 56.287 0.029 0.000 0.975 349 K CB -1.683 30.842 32.500 0.040 0.000 1.016 349 K HN 0.453 nan 8.250 nan 0.000 0.508 350 D N -0.880 119.520 120.400 -0.001 0.000 2.408 350 D HA -0.126 4.494 4.640 -0.034 0.000 0.248 350 D C 0.399 176.299 176.300 -0.666 0.000 1.122 350 D CA 1.130 54.989 54.000 -0.235 0.000 0.964 350 D CB -0.066 40.621 40.800 -0.189 0.000 0.884 350 D HN 0.492 nan 8.370 nan 0.000 0.524 351 Y N -1.850 118.232 120.300 -0.364 0.000 3.032 351 Y HA 0.141 4.671 4.550 -0.034 0.000 0.232 351 Y C 0.243 175.555 175.900 -0.980 0.000 1.099 351 Y CA -0.356 57.292 58.100 -0.753 0.000 1.328 351 Y CB 0.503 38.324 38.460 -1.065 0.000 1.432 351 Y HN -0.217 nan 8.280 nan 0.000 0.433 352 F N 0.521 120.367 119.950 -0.173 0.000 2.522 352 F HA 0.375 4.882 4.527 -0.032 0.000 0.324 352 F C 1.552 177.064 175.800 -0.481 0.000 1.077 352 F CA -0.731 57.008 58.000 -0.435 0.000 0.944 352 F CB 1.464 39.895 39.000 -0.948 0.000 1.175 352 F HN -0.043 nan 8.300 nan 0.000 0.468 353 S N 1.716 117.395 115.700 -0.036 0.000 2.414 353 S HA -0.301 4.149 4.470 -0.034 0.000 0.241 353 S C 0.518 175.182 174.600 0.107 0.000 1.079 353 S CA 1.381 59.627 58.200 0.076 0.000 1.087 353 S CB -1.513 61.816 63.200 0.215 0.000 0.927 353 S HN 0.488 nan 8.310 nan 0.000 0.456 354 F N 3.004 123.085 119.950 0.218 0.000 2.438 354 F HA 0.584 5.093 4.527 -0.030 0.000 0.356 354 F C 1.311 177.221 175.800 0.183 0.000 1.099 354 F CA -1.228 56.879 58.000 0.179 0.000 1.185 354 F CB 0.617 39.720 39.000 0.173 0.000 1.115 354 F HN 0.088 nan 8.300 nan 0.000 0.526 355 K N 3.383 123.919 120.400 0.227 0.000 1.991 355 K HA 0.050 4.349 4.320 -0.034 0.000 0.207 355 K C 0.073 176.796 176.600 0.205 0.000 1.045 355 K CA 0.676 57.053 56.287 0.149 0.000 0.937 355 K CB -0.159 32.407 32.500 0.110 0.000 0.720 355 K HN 0.595 nan 8.250 nan 0.000 0.438 356 K N 0.069 120.597 120.400 0.214 0.000 2.090 356 K HA 0.304 4.604 4.320 -0.034 0.000 0.250 356 K C -0.990 175.745 176.600 0.224 0.000 1.004 356 K CA -0.782 55.603 56.287 0.163 0.000 0.919 356 K CB 1.718 34.253 32.500 0.058 0.000 1.045 356 K HN 0.272 nan 8.250 nan 0.000 0.471 357 C N 2.913 122.279 119.300 0.111 0.000 2.892 357 C HA 0.308 4.747 4.460 -0.034 0.000 0.360 357 C C -0.970 173.995 174.990 -0.042 0.000 1.054 357 C CA -0.787 58.268 59.018 0.061 0.000 1.326 357 C CB -0.765 27.086 27.740 0.183 0.000 1.806 357 C HN 0.729 nan 8.230 nan 0.000 0.490 358 L N 6.208 127.332 121.223 -0.165 0.000 2.462 358 L HA 0.290 4.609 4.340 -0.034 0.000 0.283 358 L C 0.221 177.103 176.870 0.021 0.000 1.166 358 L CA -0.145 54.603 54.840 -0.154 0.000 0.964 358 L CB 0.071 41.939 42.059 -0.318 0.000 1.294 358 L HN 0.415 nan 8.230 nan 0.000 0.449 359 V N 3.272 123.178 119.914 -0.013 0.000 2.387 359 V HA 0.084 4.184 4.120 -0.034 0.000 0.260 359 V C 0.196 176.333 176.094 0.072 0.000 1.054 359 V CA -0.343 61.976 62.300 0.033 0.000 0.967 359 V CB -0.656 31.119 31.823 -0.079 0.000 1.036 359 V HN 0.363 nan 8.190 nan 0.000 0.481 360 Y N 4.282 124.608 120.300 0.044 0.000 2.314 360 Y HA 0.360 4.894 4.550 -0.027 0.000 0.334 360 Y C 1.038 177.051 175.900 0.188 0.000 1.266 360 Y CA -0.478 57.693 58.100 0.118 0.000 1.391 360 Y CB 0.941 39.501 38.460 0.168 0.000 1.306 360 Y HN 0.438 nan 8.280 nan 0.000 0.558 361 L N 1.150 122.575 121.223 0.338 0.000 3.016 361 L HA 0.297 4.616 4.340 -0.034 0.000 0.267 361 L C -0.692 176.434 176.870 0.428 0.000 1.182 361 L CA 0.207 55.240 54.840 0.321 0.000 0.997 361 L CB 0.403 42.548 42.059 0.143 0.000 1.354 361 L HN 0.536 nan 8.230 nan 0.000 0.569 362 D N 0.735 121.370 120.400 0.392 0.000 2.468 362 D HA 0.058 4.678 4.640 -0.034 0.000 0.272 362 D C 0.792 177.092 176.300 -0.000 0.000 1.221 362 D CA -0.002 54.105 54.000 0.178 0.000 0.860 362 D CB 1.544 42.435 40.800 0.151 0.000 1.190 362 D HN 0.112 nan 8.370 nan 0.000 0.509 363 E N 2.079 121.992 120.200 -0.477 0.000 2.113 363 E HA -0.329 4.000 4.350 -0.034 0.000 0.210 363 E C 1.671 178.089 176.600 -0.303 0.000 1.040 363 E CA 1.990 57.967 56.400 -0.705 0.000 0.847 363 E CB 0.180 29.157 29.700 -1.203 0.000 0.755 363 E HN 0.337 nan 8.360 nan 0.000 0.459 364 N N 0.322 118.893 118.700 -0.215 0.000 2.430 364 N HA -0.147 4.572 4.740 -0.034 0.000 0.186 364 N C 1.643 177.106 175.510 -0.078 0.000 1.032 364 N CA 1.576 54.553 53.050 -0.122 0.000 0.893 364 N CB -0.371 38.069 38.487 -0.078 0.000 0.957 364 N HN 0.185 nan 8.380 nan 0.000 0.442 365 V N 0.837 120.728 119.914 -0.038 0.000 2.278 365 V HA -0.092 4.008 4.120 -0.034 0.000 0.238 365 V C 2.500 178.546 176.094 -0.079 0.000 1.039 365 V CA 0.926 63.244 62.300 0.030 0.000 1.017 365 V CB -0.910 31.032 31.823 0.197 0.000 0.657 365 V HN 0.242 nan 8.190 nan 0.000 0.462 366 L N 0.845 121.920 121.223 -0.248 0.000 2.054 366 L HA -0.279 4.041 4.340 -0.034 0.000 0.220 366 L C 2.434 179.073 176.870 -0.384 0.000 1.081 366 L CA 2.599 56.995 54.840 -0.739 0.000 0.780 366 L CB -1.018 40.608 42.059 -0.721 0.000 0.893 366 L HN 0.371 nan 8.230 nan 0.000 0.438 367 S N -1.146 114.408 115.700 -0.244 0.000 2.353 367 S HA -0.252 4.197 4.470 -0.034 0.000 0.222 367 S C 2.055 176.567 174.600 -0.147 0.000 1.035 367 S CA 1.654 59.748 58.200 -0.176 0.000 1.025 367 S CB -0.723 62.395 63.200 -0.138 0.000 0.902 367 S HN 0.692 nan 8.310 nan 0.000 0.440 368 S N 1.230 116.861 115.700 -0.115 0.000 2.356 368 S HA -0.158 4.292 4.470 -0.034 0.000 0.223 368 S C 1.552 176.095 174.600 -0.094 0.000 1.032 368 S CA 1.410 59.559 58.200 -0.084 0.000 1.005 368 S CB -0.666 62.505 63.200 -0.050 0.000 0.867 368 S HN 0.410 nan 8.310 nan 0.000 0.449 369 D N 1.211 121.555 120.400 -0.094 0.000 2.149 369 D HA -0.080 4.540 4.640 -0.034 0.000 0.198 369 D C 1.942 178.133 176.300 -0.181 0.000 0.990 369 D CA 1.003 54.951 54.000 -0.086 0.000 0.839 369 D CB -0.397 40.407 40.800 0.006 0.000 0.948 369 D HN 0.436 nan 8.370 nan 0.000 0.460 370 I N 0.481 120.911 120.570 -0.234 0.000 2.163 370 I HA -0.263 3.886 4.170 -0.034 0.000 0.243 370 I C 2.431 178.425 176.117 -0.205 0.000 1.085 370 I CA 0.572 61.707 61.300 -0.274 0.000 1.347 370 I CB -0.084 37.771 38.000 -0.241 0.000 1.044 370 I HN 0.006 nan 8.210 nan 0.000 0.408 371 L N 0.935 122.068 121.223 -0.151 0.000 2.012 371 L HA -0.276 4.043 4.340 -0.034 0.000 0.210 371 L C 1.948 178.751 176.870 -0.111 0.000 1.073 371 L CA 2.067 56.840 54.840 -0.112 0.000 0.748 371 L CB -0.796 41.210 42.059 -0.087 0.000 0.891 371 L HN 0.200 nan 8.230 nan 0.000 0.431 372 D N -0.281 120.049 120.400 -0.116 0.000 2.182 372 D HA -0.191 4.428 4.640 -0.034 0.000 0.201 372 D C 2.181 178.391 176.300 -0.150 0.000 0.986 372 D CA 1.366 55.303 54.000 -0.105 0.000 0.847 372 D CB -0.247 40.503 40.800 -0.084 0.000 0.942 372 D HN 0.391 nan 8.370 nan 0.000 0.467 373 L N 0.431 121.512 121.223 -0.237 0.000 2.622 373 L HA -0.034 4.286 4.340 -0.034 0.000 0.233 373 L C 0.276 177.023 176.870 -0.205 0.000 1.156 373 L CA 0.195 54.807 54.840 -0.380 0.000 0.866 373 L CB -0.324 41.376 42.059 -0.598 0.000 0.980 373 L HN 0.072 nan 8.230 nan 0.000 0.448 374 N N -0.503 118.125 118.700 -0.120 0.000 2.741 374 N HA -0.167 4.552 4.740 -0.034 0.000 0.250 374 N C 0.153 175.644 175.510 -0.031 0.000 1.115 374 N CA 0.932 53.950 53.050 -0.055 0.000 0.724 374 N CB -0.842 37.634 38.487 -0.018 0.000 1.090 374 N HN 0.375 nan 8.380 nan 0.000 0.558 375 A N 0.708 123.492 122.820 -0.059 0.000 2.274 375 A HA 0.508 4.807 4.320 -0.034 0.000 0.309 375 A C 0.618 178.168 177.584 -0.057 0.000 1.226 375 A CA -0.320 51.695 52.037 -0.036 0.000 0.853 375 A CB 0.576 19.549 19.000 -0.044 0.000 1.146 375 A HN 0.214 nan 8.150 nan 0.000 0.518 376 D N 0.471 120.846 120.400 -0.042 0.000 2.527 376 D HA 0.075 4.695 4.640 -0.034 0.000 0.224 376 D C 0.390 176.662 176.300 -0.046 0.000 1.217 376 D CA 0.587 54.559 54.000 -0.047 0.000 0.819 376 D CB -0.072 40.703 40.800 -0.040 0.000 1.061 376 D HN 0.363 nan 8.370 nan 0.000 0.515 377 T N -1.539 112.991 114.554 -0.041 0.000 3.416 377 T HA 0.411 4.740 4.350 -0.034 0.000 0.245 377 T C 0.041 174.715 174.700 -0.042 0.000 1.081 377 T CA -0.586 61.489 62.100 -0.041 0.000 1.190 377 T CB -0.160 68.692 68.868 -0.028 0.000 1.068 377 T HN -0.140 nan 8.240 nan 0.000 0.580 378 S N 1.061 116.729 115.700 -0.054 0.000 2.580 378 S HA 0.311 4.761 4.470 -0.034 0.000 0.274 378 S C 0.535 175.093 174.600 -0.070 0.000 1.329 378 S CA -0.715 57.457 58.200 -0.048 0.000 1.036 378 S CB 0.348 63.514 63.200 -0.056 0.000 0.919 378 S HN 0.681 nan 8.310 nan 0.000 0.515 379 C N 2.940 122.212 119.300 -0.045 0.000 2.442 379 C HA 0.327 4.767 4.460 -0.034 0.000 0.362 379 C C 0.715 175.518 174.990 -0.312 0.000 1.242 379 C CA -0.683 58.212 59.018 -0.204 0.000 1.741 379 C CB -1.464 26.268 27.740 -0.013 0.000 2.378 379 C HN 0.855 nan 8.230 nan 0.000 0.549 380 D N 1.063 121.200 120.400 -0.438 0.000 2.256 380 D HA 0.483 5.103 4.640 -0.034 0.000 0.240 380 D C -0.568 175.444 176.300 -0.480 0.000 1.062 380 D CA -0.407 53.434 54.000 -0.266 0.000 0.832 380 D CB 0.501 41.228 40.800 -0.122 0.000 1.135 380 D HN 0.461 nan 8.370 nan 0.000 0.484 381 F N 2.743 122.730 119.950 0.062 0.000 2.893 381 F HA 0.269 4.777 4.527 -0.031 0.000 0.340 381 F C 1.009 176.816 175.800 0.012 0.000 1.300 381 F CA -0.657 57.354 58.000 0.019 0.000 1.227 381 F CB -0.487 38.520 39.000 0.012 0.000 1.044 381 F HN 0.383 nan 8.300 nan 0.000 0.512 382 E N -0.152 120.108 120.200 0.100 0.000 3.647 382 E HA -0.360 3.970 4.350 -0.034 0.000 0.326 382 E C 1.358 177.982 176.600 0.039 0.000 1.559 382 E CA 1.373 57.806 56.400 0.056 0.000 2.118 382 E CB -0.900 28.815 29.700 0.025 0.000 1.903 382 E HN 0.403 nan 8.360 nan 0.000 0.435 383 S N -0.204 115.465 115.700 -0.053 0.000 2.584 383 S HA -0.063 4.387 4.470 -0.034 0.000 0.240 383 S C 1.623 176.071 174.600 -0.253 0.000 0.975 383 S CA 1.005 59.067 58.200 -0.230 0.000 0.949 383 S CB -0.252 62.614 63.200 -0.557 0.000 0.761 383 S HN 0.333 nan 8.310 nan 0.000 0.536 384 V N 2.990 122.856 119.914 -0.080 0.000 2.238 384 V HA -0.144 3.955 4.120 -0.034 0.000 0.235 384 V C 3.059 179.180 176.094 0.045 0.000 1.037 384 V CA 2.110 64.412 62.300 0.003 0.000 0.991 384 V CB -1.692 30.198 31.823 0.111 0.000 0.638 384 V HN 0.747 nan 8.190 nan 0.000 0.457 385 T N -2.488 112.145 114.554 0.131 0.000 3.007 385 T HA -0.100 4.230 4.350 -0.034 0.000 0.270 385 T C 0.832 175.627 174.700 0.158 0.000 1.107 385 T CA 0.978 63.157 62.100 0.131 0.000 1.118 385 T CB -0.911 68.117 68.868 0.266 0.000 0.889 385 T HN 0.633 nan 8.240 nan 0.000 0.506 386 N N 0.577 119.352 118.700 0.124 0.000 2.738 386 N HA -0.171 4.548 4.740 -0.034 0.000 0.249 386 N C -0.422 175.228 175.510 0.234 0.000 1.047 386 N CA 0.431 53.552 53.050 0.118 0.000 0.707 386 N CB -1.180 37.327 38.487 0.032 0.000 0.937 386 N HN 0.627 nan 8.380 nan 0.000 0.545 387 S N -1.325 114.529 115.700 0.258 0.000 2.683 387 S HA 0.481 4.931 4.470 -0.034 0.000 0.264 387 S C -1.821 172.936 174.600 0.261 0.000 1.066 387 S CA -0.640 57.718 58.200 0.263 0.000 0.846 387 S CB 1.500 64.842 63.200 0.236 0.000 1.114 387 S HN 0.073 nan 8.310 nan 0.000 0.476 388 V N 3.091 123.104 119.914 0.165 0.000 2.443 388 V HA 0.527 4.626 4.120 -0.034 0.000 0.293 388 V C -1.379 174.797 176.094 0.137 0.000 1.021 388 V CA -0.598 61.808 62.300 0.177 0.000 0.848 388 V CB 0.743 32.589 31.823 0.038 0.000 0.998 388 V HN 0.761 nan 8.190 nan 0.000 0.424 389 Y N 4.822 125.142 120.300 0.034 0.000 2.299 389 Y HA 0.722 5.252 4.550 -0.035 0.000 0.326 389 Y C -0.002 175.804 175.900 -0.157 0.000 1.164 389 Y CA -0.922 57.105 58.100 -0.121 0.000 1.234 389 Y CB 1.358 39.580 38.460 -0.397 0.000 1.219 389 Y HN 0.581 nan 8.280 nan 0.000 0.497 390 L N 3.809 125.019 121.223 -0.021 0.000 2.422 390 L HA 0.626 4.946 4.340 -0.034 0.000 0.264 390 L C -1.194 175.671 176.870 -0.008 0.000 0.984 390 L CA -0.517 54.307 54.840 -0.027 0.000 0.819 390 L CB 1.799 43.829 42.059 -0.049 0.000 1.330 390 L HN 0.607 nan 8.230 nan 0.000 0.410 391 I N 4.531 125.093 120.570 -0.014 0.000 2.976 391 I HA 0.220 4.369 4.170 -0.034 0.000 0.328 391 I C -0.275 175.896 176.117 0.090 0.000 1.396 391 I CA -0.478 60.827 61.300 0.008 0.000 0.869 391 I CB -0.076 37.874 38.000 -0.083 0.000 2.156 391 I HN 0.591 nan 8.210 nan 0.000 0.595 392 H N 4.053 123.126 119.070 0.004 0.000 2.790 392 H HA 0.012 4.548 4.556 -0.033 0.000 0.358 392 H C -0.103 175.280 175.328 0.091 0.000 1.103 392 H CA 0.704 56.735 56.048 -0.028 0.000 1.426 392 H CB 0.914 30.561 29.762 -0.192 0.000 1.424 392 H HN 0.349 nan 8.280 nan 0.000 0.599 393 D N 4.392 124.649 120.400 -0.238 0.000 2.982 393 D HA -0.252 4.368 4.640 -0.034 0.000 0.207 393 D C 0.642 177.026 176.300 0.139 0.000 1.258 393 D CA 1.254 55.239 54.000 -0.026 0.000 0.758 393 D CB -1.032 39.830 40.800 0.103 0.000 0.886 393 D HN 0.834 nan 8.370 nan 0.000 0.389 394 N N -1.488 117.285 118.700 0.122 0.000 2.650 394 N HA -0.264 4.455 4.740 -0.034 0.000 0.249 394 N C -0.181 175.481 175.510 0.252 0.000 1.155 394 N CA 0.916 54.082 53.050 0.193 0.000 0.747 394 N CB -0.917 37.673 38.487 0.171 0.000 1.132 394 N HN 0.434 nan 8.380 nan 0.000 0.564 395 I N 0.424 121.137 120.570 0.239 0.000 2.608 395 I HA 0.379 4.529 4.170 -0.034 0.000 0.295 395 I C 0.399 176.594 176.117 0.130 0.000 1.049 395 I CA -1.214 60.209 61.300 0.205 0.000 1.063 395 I CB 1.729 39.852 38.000 0.205 0.000 1.248 395 I HN 0.118 nan 8.210 nan 0.000 0.424 396 M N 6.072 125.609 119.600 -0.104 0.000 2.157 396 M HA 0.444 4.904 4.480 -0.034 0.000 0.354 396 M C -1.855 174.366 176.300 -0.132 0.000 1.170 396 M CA -0.174 55.007 55.300 -0.199 0.000 1.060 396 M CB 0.790 33.058 32.600 -0.554 0.000 1.615 396 M HN 0.341 nan 8.290 nan 0.000 0.460 397 Y N 2.911 123.167 120.300 -0.072 0.000 2.377 397 Y HA 0.724 5.254 4.550 -0.032 0.000 0.339 397 Y C 0.274 176.129 175.900 -0.075 0.000 1.011 397 Y CA -0.588 57.517 58.100 0.008 0.000 1.093 397 Y CB 2.125 40.567 38.460 -0.030 0.000 1.201 397 Y HN 0.711 nan 8.280 nan 0.000 0.455 398 T N 1.889 116.512 114.554 0.116 0.000 2.769 398 T HA 0.421 4.750 4.350 -0.034 0.000 0.306 398 T C -2.449 172.346 174.700 0.160 0.000 1.400 398 T CA -0.632 61.454 62.100 -0.023 0.000 1.007 398 T CB 0.851 69.566 68.868 -0.256 0.000 1.392 398 T HN 0.411 nan 8.240 nan 0.000 0.500 399 Y N 2.156 122.453 120.300 -0.005 0.000 2.331 399 Y HA 0.710 5.248 4.550 -0.020 0.000 0.334 399 Y C -1.659 174.241 175.900 -0.000 0.000 0.960 399 Y CA -1.696 56.436 58.100 0.053 0.000 1.130 399 Y CB 1.053 39.528 38.460 0.025 0.000 1.164 399 Y HN 0.605 nan 8.280 nan 0.000 0.458 400 F N 5.776 125.182 119.950 -0.906 0.000 2.413 400 F HA 0.228 4.734 4.527 -0.035 0.000 0.359 400 F C 1.329 176.446 175.800 -1.138 0.000 1.122 400 F CA -0.093 57.326 58.000 -0.967 0.000 1.160 400 F CB 0.981 39.613 39.000 -0.613 0.000 1.146 400 F HN 0.661 nan 8.300 nan 0.000 0.514 401 S N 2.986 117.954 115.700 -1.220 0.000 2.537 401 S HA -0.054 4.395 4.470 -0.034 0.000 0.240 401 S C 0.530 174.822 174.600 -0.512 0.000 0.981 401 S CA 0.369 58.139 58.200 -0.716 0.000 0.948 401 S CB -0.619 62.361 63.200 -0.367 0.000 0.759 401 S HN 0.593 nan 8.310 nan 0.000 0.531 402 N N 1.276 119.567 118.700 -0.682 0.000 2.741 402 N HA 0.385 5.105 4.740 -0.034 0.000 0.310 402 N C -0.341 175.203 175.510 0.056 0.000 1.295 402 N CA -0.148 52.752 53.050 -0.251 0.000 0.893 402 N CB 0.888 39.235 38.487 -0.233 0.000 1.247 402 N HN 0.383 nan 8.380 nan 0.000 0.596 403 T N -1.322 113.254 114.554 0.037 0.000 2.909 403 T HA 0.492 4.822 4.350 -0.034 0.000 0.289 403 T C 0.229 174.972 174.700 0.071 0.000 1.005 403 T CA -0.632 61.490 62.100 0.038 0.000 1.084 403 T CB 0.302 69.104 68.868 -0.111 0.000 0.975 403 T HN 0.182 nan 8.240 nan 0.000 0.509 404 I N 2.925 123.529 120.570 0.057 0.000 2.385 404 I HA 0.312 4.462 4.170 -0.034 0.000 0.294 404 I C 0.344 176.481 176.117 0.033 0.000 0.988 404 I CA -1.122 60.173 61.300 -0.007 0.000 1.265 404 I CB 1.057 39.026 38.000 -0.051 0.000 1.388 404 I HN 0.693 nan 8.210 nan 0.000 0.480 405 L N 5.913 127.127 121.223 -0.015 0.000 2.305 405 L HA 0.389 4.709 4.340 -0.034 0.000 0.281 405 L C -0.466 176.470 176.870 0.110 0.000 1.085 405 L CA -0.586 54.261 54.840 0.011 0.000 0.813 405 L CB 0.810 42.757 42.059 -0.186 0.000 1.157 405 L HN 0.233 nan 8.230 nan 0.000 0.436 406 L N 2.380 123.715 121.223 0.187 0.000 2.322 406 L HA 0.270 4.590 4.340 -0.034 0.000 0.281 406 L C 1.000 178.040 176.870 0.283 0.000 1.014 406 L CA 0.047 55.022 54.840 0.224 0.000 0.815 406 L CB 1.751 43.964 42.059 0.257 0.000 1.247 406 L HN 0.769 nan 8.230 nan 0.000 0.421 407 S N 0.380 116.194 115.700 0.190 0.000 2.524 407 S HA 0.120 4.570 4.470 -0.034 0.000 0.216 407 S C 0.377 175.038 174.600 0.102 0.000 0.987 407 S CA 0.049 58.292 58.200 0.071 0.000 0.909 407 S CB 0.488 63.640 63.200 -0.081 0.000 0.781 407 S HN 0.790 nan 8.310 nan 0.000 0.521 408 D N -0.009 120.449 120.400 0.097 0.000 2.804 408 D HA 0.109 4.729 4.640 -0.034 0.000 0.309 408 D C -1.683 174.397 176.300 -0.366 0.000 1.311 408 D CA -0.507 53.419 54.000 -0.124 0.000 0.765 408 D CB 0.884 41.598 40.800 -0.144 0.000 1.293 408 D HN 0.016 nan 8.370 nan 0.000 0.434 409 K N 0.703 120.579 120.400 -0.873 0.000 2.366 409 K HA 0.344 4.644 4.320 -0.034 0.000 0.279 409 K C 0.904 177.366 176.600 -0.229 0.000 1.098 409 K CA 0.998 56.924 56.287 -0.602 0.000 1.087 409 K CB 0.002 32.159 32.500 -0.572 0.000 0.901 409 K HN 0.646 nan 8.250 nan 0.000 0.463 410 G N 3.110 111.849 108.800 -0.102 0.000 2.234 410 G HA2 -0.305 3.635 3.960 -0.034 0.000 0.260 410 G HA3 -0.305 3.635 3.960 -0.034 0.000 0.260 410 G C -0.192 174.681 174.900 -0.044 0.000 0.987 410 G CA -0.087 44.978 45.100 -0.058 0.000 0.625 410 G HN 0.554 nan 8.290 nan 0.000 0.532 411 K N 1.174 121.544 120.400 -0.050 0.000 2.267 411 K HA 0.487 4.786 4.320 -0.034 0.000 0.282 411 K C 0.245 176.857 176.600 0.021 0.000 1.078 411 K CA -0.548 55.723 56.287 -0.026 0.000 0.903 411 K CB 2.380 34.852 32.500 -0.047 0.000 1.111 411 K HN 0.085 nan 8.250 nan 0.000 0.475 412 V N 4.124 124.047 119.914 0.016 0.000 2.364 412 V HA -0.037 4.062 4.120 -0.034 0.000 0.252 412 V C 0.698 176.846 176.094 0.089 0.000 1.075 412 V CA -0.344 61.977 62.300 0.035 0.000 1.033 412 V CB -1.274 30.543 31.823 -0.010 0.000 1.116 412 V HN 0.760 nan 8.190 nan 0.000 0.488 413 H N 3.786 122.859 119.070 0.004 0.000 3.152 413 H HA -0.102 4.434 4.556 -0.034 0.000 0.319 413 H C 1.607 176.929 175.328 -0.011 0.000 0.994 413 H CA 0.695 56.748 56.048 0.008 0.000 1.370 413 H CB 0.860 30.638 29.762 0.027 0.000 1.322 413 H HN 0.848 nan 8.280 nan 0.000 0.590 414 E N 4.850 125.269 120.200 0.364 0.000 2.097 414 E HA -0.248 4.082 4.350 -0.034 0.000 0.196 414 E C 1.663 178.373 176.600 0.183 0.000 1.000 414 E CA 1.857 58.389 56.400 0.219 0.000 0.804 414 E CB -0.268 29.505 29.700 0.123 0.000 0.740 414 E HN 0.761 nan 8.360 nan 0.000 0.454 415 I N 1.665 122.372 120.570 0.228 0.000 2.953 415 I HA -0.182 3.967 4.170 -0.034 0.000 0.271 415 I C 1.975 178.064 176.117 -0.047 0.000 1.286 415 I CA 0.474 61.773 61.300 -0.002 0.000 1.449 415 I CB -0.264 37.635 38.000 -0.168 0.000 1.086 415 I HN 0.091 nan 8.210 nan 0.000 0.483 416 S N 0.961 116.629 115.700 -0.052 0.000 2.355 416 S HA 0.063 4.512 4.470 -0.034 0.000 0.216 416 S C 2.291 176.810 174.600 -0.135 0.000 1.037 416 S CA 0.874 59.001 58.200 -0.122 0.000 0.955 416 S CB -0.193 62.932 63.200 -0.124 0.000 0.877 416 S HN 0.511 nan 8.310 nan 0.000 0.488 417 A N 1.519 124.295 122.820 -0.074 0.000 2.194 417 A HA -0.131 4.169 4.320 -0.034 0.000 0.220 417 A C 1.973 179.541 177.584 -0.027 0.000 1.162 417 A CA 1.332 53.333 52.037 -0.060 0.000 0.674 417 A CB -0.373 18.617 19.000 -0.018 0.000 0.789 417 A HN 0.239 nan 8.150 nan 0.000 0.470 418 R N -0.488 120.009 120.500 -0.006 0.000 2.065 418 R HA 0.045 4.364 4.340 -0.034 0.000 0.224 418 R C 2.503 178.835 176.300 0.053 0.000 1.161 418 R CA 1.722 57.844 56.100 0.036 0.000 0.923 418 R CB -1.354 28.979 30.300 0.056 0.000 0.822 418 R HN 0.396 nan 8.270 nan 0.000 0.437 419 G N 0.637 109.480 108.800 0.072 0.000 2.459 419 G HA2 -0.251 3.688 3.960 -0.034 0.000 0.217 419 G HA3 -0.251 3.688 3.960 -0.034 0.000 0.217 419 G C 1.481 176.488 174.900 0.178 0.000 1.183 419 G CA 0.986 46.199 45.100 0.188 0.000 0.776 419 G HN 0.187 nan 8.290 nan 0.000 0.552 420 L N -0.007 121.136 121.223 -0.134 0.000 2.011 420 L HA -0.300 4.019 4.340 -0.034 0.000 0.225 420 L C 3.161 180.070 176.870 0.065 0.000 1.084 420 L CA 1.774 56.486 54.840 -0.213 0.000 0.791 420 L CB -0.903 40.974 42.059 -0.303 0.000 0.898 420 L HN 0.318 nan 8.230 nan 0.000 0.440 421 C N -0.743 118.588 119.300 0.053 0.000 2.437 421 C HA -0.253 4.186 4.460 -0.034 0.000 0.284 421 C C 3.029 178.109 174.990 0.149 0.000 1.208 421 C CA 0.826 59.899 59.018 0.091 0.000 1.764 421 C CB -1.295 26.469 27.740 0.040 0.000 2.039 421 C HN 0.713 nan 8.230 nan 0.000 0.444 422 A N 0.011 122.906 122.820 0.125 0.000 1.916 422 A HA -0.395 3.905 4.320 -0.034 0.000 0.224 422 A C 1.774 179.435 177.584 0.129 0.000 1.366 422 A CA 3.054 55.151 52.037 0.100 0.000 0.692 422 A CB -1.598 17.448 19.000 0.076 0.000 0.841 422 A HN 0.841 nan 8.150 nan 0.000 0.480 423 H N -0.011 119.130 119.070 0.118 0.000 2.306 423 H HA -0.223 4.311 4.556 -0.036 0.000 0.289 423 H C 1.808 177.295 175.328 0.265 0.000 1.081 423 H CA 2.615 58.779 56.048 0.194 0.000 1.163 423 H CB -0.545 29.387 29.762 0.283 0.000 1.357 423 H HN 0.482 nan 8.280 nan 0.000 0.524 424 I N -0.311 120.486 120.570 0.378 0.000 2.091 424 I HA -0.388 3.761 4.170 -0.034 0.000 0.240 424 I C 2.677 178.858 176.117 0.106 0.000 1.046 424 I CA 1.856 63.335 61.300 0.298 0.000 1.306 424 I CB -0.647 37.478 38.000 0.209 0.000 1.018 424 I HN 0.262 nan 8.210 nan 0.000 0.404 425 L N 0.218 121.492 121.223 0.084 0.000 2.043 425 L HA -0.257 4.062 4.340 -0.034 0.000 0.212 425 L C 2.603 179.432 176.870 -0.070 0.000 1.075 425 L CA 1.451 56.318 54.840 0.045 0.000 0.752 425 L CB -0.627 41.494 42.059 0.103 0.000 0.891 425 L HN 0.276 nan 8.230 nan 0.000 0.432 426 L N -1.608 119.555 121.223 -0.099 0.000 1.997 426 L HA -0.316 4.004 4.340 -0.034 0.000 0.216 426 L C 2.642 179.397 176.870 -0.192 0.000 1.074 426 L CA 1.712 56.510 54.840 -0.071 0.000 0.763 426 L CB -1.001 40.897 42.059 -0.268 0.000 0.890 426 L HN 0.235 nan 8.230 nan 0.000 0.434 427 Y N 0.945 120.862 120.300 -0.638 0.000 2.053 427 Y HA -0.326 4.205 4.550 -0.033 0.000 0.277 427 Y C 2.829 178.407 175.900 -0.536 0.000 1.159 427 Y CA 1.701 59.225 58.100 -0.960 0.000 1.125 427 Y CB -0.609 37.200 38.460 -1.086 0.000 0.969 427 Y HN 0.135 nan 8.280 nan 0.000 0.492 428 Q N -0.082 119.423 119.800 -0.490 0.000 2.197 428 Q HA -0.273 4.046 4.340 -0.034 0.000 0.211 428 Q C 2.433 178.174 176.000 -0.430 0.000 0.993 428 Q CA 2.296 57.850 55.803 -0.415 0.000 0.883 428 Q CB -0.475 28.225 28.738 -0.064 0.000 0.916 428 Q HN 0.647 nan 8.270 nan 0.000 0.418 429 M N -0.658 118.677 119.600 -0.442 0.000 2.287 429 M HA -0.055 4.404 4.480 -0.034 0.000 0.266 429 M C 1.771 177.774 176.300 -0.496 0.000 1.079 429 M CA 0.732 55.732 55.300 -0.500 0.000 1.146 429 M CB 0.079 32.481 32.600 -0.330 0.000 1.374 429 M HN 0.109 nan 8.290 nan 0.000 0.435 430 L N -0.295 120.575 121.223 -0.589 0.000 2.610 430 L HA -0.046 4.274 4.340 -0.034 0.000 0.232 430 L C 1.809 178.462 176.870 -0.361 0.000 1.149 430 L CA 0.795 55.285 54.840 -0.584 0.000 0.872 430 L CB -0.665 40.806 42.059 -0.981 0.000 0.992 430 L HN 0.409 nan 8.230 nan 0.000 0.447 431 T N -5.484 108.818 114.554 -0.421 0.000 3.016 431 T HA 0.083 4.413 4.350 -0.034 0.000 0.271 431 T C 0.650 175.219 174.700 -0.218 0.000 0.968 431 T CA 0.358 62.274 62.100 -0.306 0.000 0.891 431 T CB 0.176 68.720 68.868 -0.541 0.000 1.149 431 T HN 0.230 nan 8.240 nan 0.000 0.524 432 S N -0.650 114.917 115.700 -0.223 0.000 3.530 432 S HA 0.173 4.623 4.470 -0.034 0.000 0.472 432 S C 0.303 174.894 174.600 -0.014 0.000 0.818 432 S CA -0.057 58.082 58.200 -0.100 0.000 1.367 432 S CB -2.008 61.157 63.200 -0.058 0.000 0.912 432 S HN 1.663 nan 8.310 nan 0.000 0.672 433 G N 0.808 109.640 108.800 0.053 0.000 2.733 433 G HA2 0.627 4.566 3.960 -0.034 0.000 0.288 433 G HA3 0.627 4.566 3.960 -0.034 0.000 0.288 433 G C -0.803 174.289 174.900 0.321 0.000 1.373 433 G CA -1.031 44.160 45.100 0.151 0.000 0.895 433 G HN 0.550 nan 8.290 nan 0.000 0.479 434 E N 0.588 120.937 120.200 0.249 0.000 2.672 434 E HA -0.017 4.312 4.350 -0.034 0.000 0.234 434 E C -0.091 176.695 176.600 0.311 0.000 1.162 434 E CA 0.653 57.160 56.400 0.178 0.000 0.952 434 E CB -0.165 29.583 29.700 0.080 0.000 0.987 434 E HN 0.620 nan 8.360 nan 0.000 0.507 435 Y N 1.402 121.776 120.300 0.122 0.000 2.846 435 Y HA 0.227 4.757 4.550 -0.033 0.000 0.258 435 Y C 1.612 177.557 175.900 0.074 0.000 1.077 435 Y CA -0.451 57.744 58.100 0.157 0.000 1.270 435 Y CB -0.128 38.413 38.460 0.134 0.000 1.476 435 Y HN 0.001 nan 8.280 nan 0.000 0.460 436 K N 0.807 120.548 120.400 -1.099 0.000 2.097 436 K HA -0.383 3.916 4.320 -0.034 0.000 0.223 436 K C 1.777 178.237 176.600 -0.232 0.000 1.049 436 K CA 2.909 58.757 56.287 -0.732 0.000 0.956 436 K CB -0.493 31.608 32.500 -0.665 0.000 0.746 436 K HN 0.409 nan 8.250 nan 0.000 0.461 437 Q N 0.548 120.251 119.800 -0.162 0.000 1.935 437 Q HA -0.230 4.090 4.340 -0.034 0.000 0.212 437 Q C 2.371 178.424 176.000 0.088 0.000 1.008 437 Q CA 2.035 57.817 55.803 -0.035 0.000 0.868 437 Q CB -1.297 27.418 28.738 -0.039 0.000 0.946 437 Q HN 0.522 nan 8.270 nan 0.000 0.418 438 C N -0.059 119.353 119.300 0.186 0.000 2.398 438 C HA -0.162 4.278 4.460 -0.034 0.000 0.276 438 C C 2.554 177.598 174.990 0.090 0.000 1.222 438 C CA 0.989 60.110 59.018 0.172 0.000 1.746 438 C CB -1.201 26.505 27.740 -0.057 0.000 2.039 438 C HN 0.588 nan 8.230 nan 0.000 0.470 439 L N 1.123 122.421 121.223 0.125 0.000 1.989 439 L HA -0.079 4.241 4.340 -0.034 0.000 0.211 439 L C 2.807 179.751 176.870 0.123 0.000 1.071 439 L CA 2.708 57.631 54.840 0.138 0.000 0.749 439 L CB -1.321 40.859 42.059 0.202 0.000 0.890 439 L HN 0.469 nan 8.230 nan 0.000 0.431 440 S N -0.726 115.023 115.700 0.083 0.000 2.368 440 S HA -0.259 4.191 4.470 -0.034 0.000 0.226 440 S C 1.685 176.356 174.600 0.119 0.000 1.044 440 S CA 1.819 60.062 58.200 0.072 0.000 1.062 440 S CB -0.531 62.661 63.200 -0.015 0.000 0.931 440 S HN 0.646 nan 8.310 nan 0.000 0.440 441 D N 0.978 121.444 120.400 0.110 0.000 2.116 441 D HA -0.109 4.511 4.640 -0.034 0.000 0.193 441 D C 1.893 178.263 176.300 0.117 0.000 0.998 441 D CA 1.147 55.224 54.000 0.128 0.000 0.836 441 D CB -0.715 40.201 40.800 0.193 0.000 0.951 441 D HN 0.382 nan 8.370 nan 0.000 0.449 442 L N 0.362 121.642 121.223 0.096 0.000 2.012 442 L HA -0.145 4.174 4.340 -0.034 0.000 0.210 442 L C 2.164 179.096 176.870 0.104 0.000 1.073 442 L CA 1.372 56.259 54.840 0.078 0.000 0.748 442 L CB -0.420 41.677 42.059 0.063 0.000 0.891 442 L HN 0.043 nan 8.230 nan 0.000 0.431 443 L N -0.389 120.924 121.223 0.150 0.000 1.971 443 L HA -0.315 4.004 4.340 -0.034 0.000 0.215 443 L C 2.244 179.197 176.870 0.138 0.000 1.072 443 L CA 2.282 57.230 54.840 0.179 0.000 0.758 443 L CB -0.891 41.373 42.059 0.342 0.000 0.889 443 L HN 0.424 nan 8.230 nan 0.000 0.433 444 N N -0.774 118.031 118.700 0.174 0.000 2.192 444 N HA -0.188 4.531 4.740 -0.034 0.000 0.188 444 N C 1.646 177.200 175.510 0.073 0.000 1.013 444 N CA 1.312 54.440 53.050 0.130 0.000 0.863 444 N CB -0.094 38.480 38.487 0.144 0.000 0.990 444 N HN 0.219 nan 8.380 nan 0.000 0.430 445 S N 0.221 115.964 115.700 0.072 0.000 2.547 445 S HA 0.044 4.493 4.470 -0.034 0.000 0.235 445 S C 1.546 176.167 174.600 0.035 0.000 0.980 445 S CA 0.689 58.920 58.200 0.051 0.000 0.941 445 S CB 0.008 63.240 63.200 0.054 0.000 0.763 445 S HN 0.342 nan 8.310 nan 0.000 0.532 446 M N 0.253 119.872 119.600 0.031 0.000 2.501 446 M HA 0.235 4.694 4.480 -0.034 0.000 0.261 446 M C 0.124 176.415 176.300 -0.015 0.000 1.129 446 M CA 0.343 55.648 55.300 0.009 0.000 1.126 446 M CB -0.141 32.464 32.600 0.009 0.000 1.359 446 M HN 0.198 nan 8.290 nan 0.000 0.471 447 M N 3.832 123.422 119.600 -0.017 0.000 2.356 447 M HA 0.023 4.482 4.480 -0.034 0.000 0.348 447 M C -0.193 176.095 176.300 -0.019 0.000 1.595 447 M CA 0.283 55.563 55.300 -0.033 0.000 1.095 447 M CB -0.566 32.018 32.600 -0.028 0.000 1.963 447 M HN 0.370 nan 8.290 nan 0.000 0.459 448 N N 3.545 122.229 118.700 -0.026 0.000 2.524 448 N HA -0.205 4.515 4.740 -0.034 0.000 0.299 448 N C -1.255 174.248 175.510 -0.012 0.000 1.414 448 N CA 0.740 53.778 53.050 -0.019 0.000 0.670 448 N CB -0.349 38.128 38.487 -0.016 0.000 1.018 448 N HN 0.646 nan 8.380 nan 0.000 0.488 449 R N 0.924 121.416 120.500 -0.013 0.000 2.739 449 R HA 0.323 4.642 4.340 -0.034 0.000 0.271 449 R C -0.833 175.459 176.300 -0.014 0.000 1.010 449 R CA -0.854 55.240 56.100 -0.011 0.000 0.897 449 R CB 1.084 31.381 30.300 -0.004 0.000 1.236 449 R HN 0.448 nan 8.270 nan 0.000 0.466 450 D N 2.149 122.538 120.400 -0.019 0.000 2.531 450 D HA -0.036 4.583 4.640 -0.034 0.000 0.239 450 D C 0.006 176.291 176.300 -0.025 0.000 1.144 450 D CA 0.751 54.735 54.000 -0.026 0.000 0.869 450 D CB 0.770 41.546 40.800 -0.039 0.000 1.160 450 D HN 0.097 nan 8.370 nan 0.000 0.484 451 K N 3.329 123.720 120.400 -0.015 0.000 2.408 451 K HA 0.116 4.415 4.320 -0.034 0.000 0.231 451 K C 0.369 176.961 176.600 -0.013 0.000 1.261 451 K CA -0.077 56.210 56.287 0.000 0.000 1.193 451 K CB -0.188 32.314 32.500 0.003 0.000 1.431 451 K HN 0.334 nan 8.250 nan 0.000 0.243 452 I N 4.573 125.105 120.570 -0.062 0.000 2.752 452 I HA -0.036 4.114 4.170 -0.034 0.000 0.289 452 I C -1.463 174.596 176.117 -0.097 0.000 1.197 452 I CA -1.532 59.681 61.300 -0.144 0.000 1.432 452 I CB 0.098 37.903 38.000 -0.326 0.000 1.359 452 I HN 0.223 nan 8.210 nan 0.000 0.571 453 P HA 0.068 nan 4.420 nan 0.000 0.267 453 P C -0.608 176.740 177.300 0.080 0.000 1.200 453 P CA 0.209 63.326 63.100 0.028 0.000 0.772 453 P CB 0.679 32.396 31.700 0.029 0.000 0.855 454 I N 3.525 124.186 120.570 0.153 0.000 2.307 454 I HA 0.088 4.238 4.170 -0.034 0.000 0.287 454 I C 1.644 177.840 176.117 0.131 0.000 1.054 454 I CA -0.627 60.810 61.300 0.230 0.000 1.218 454 I CB 0.326 38.446 38.000 0.201 0.000 1.398 454 I HN 0.388 nan 8.210 nan 0.000 0.475 455 Y N 7.005 127.350 120.300 0.075 0.000 2.089 455 Y HA -0.204 4.325 4.550 -0.035 0.000 0.282 455 Y C 1.365 177.281 175.900 0.026 0.000 1.139 455 Y CA 1.556 59.677 58.100 0.036 0.000 1.123 455 Y CB 0.289 38.760 38.460 0.019 0.000 0.980 455 Y HN 0.632 nan 8.280 nan 0.000 0.493 456 S N -1.304 114.361 115.700 -0.058 0.000 2.819 456 S HA 0.584 5.033 4.470 -0.034 0.000 0.299 456 S C -1.589 173.051 174.600 0.067 0.000 1.192 456 S CA -0.254 57.856 58.200 -0.149 0.000 0.847 456 S CB 2.357 65.484 63.200 -0.122 0.000 1.224 456 S HN 0.704 nan 8.310 nan 0.000 0.537 457 H N -1.550 117.523 119.070 0.004 0.000 3.064 457 H HA 0.667 5.202 4.556 -0.035 0.000 0.352 457 H C -0.561 174.776 175.328 0.014 0.000 1.260 457 H CA -0.201 55.854 56.048 0.012 0.000 1.160 457 H CB 0.556 30.314 29.762 -0.006 0.000 1.879 457 H HN 0.896 nan 8.280 nan 0.000 0.544 458 T N 0.291 115.007 114.554 0.269 0.000 2.913 458 T HA 0.219 4.549 4.350 -0.034 0.000 0.297 458 T C -0.069 174.783 174.700 0.253 0.000 1.029 458 T CA -0.864 61.347 62.100 0.185 0.000 1.104 458 T CB 0.729 69.663 68.868 0.111 0.000 0.964 458 T HN 0.599 nan 8.240 nan 0.000 0.532 459 E N 2.912 123.203 120.200 0.151 0.000 1.963 459 E HA 0.140 4.469 4.350 -0.034 0.000 0.274 459 E C 0.417 177.077 176.600 0.100 0.000 1.061 459 E CA -0.341 56.138 56.400 0.131 0.000 0.847 459 E CB 0.497 30.246 29.700 0.082 0.000 1.083 459 E HN 0.718 nan 8.360 nan 0.000 0.402 460 R N 1.610 122.163 120.500 0.088 0.000 2.500 460 R HA -0.072 4.248 4.340 -0.034 0.000 0.281 460 R C 0.006 176.361 176.300 0.091 0.000 0.953 460 R CA -0.274 55.878 56.100 0.088 0.000 1.108 460 R CB -0.250 30.077 30.300 0.045 0.000 0.901 460 R HN 0.180 nan 8.270 nan 0.000 0.410 461 D N 2.638 123.117 120.400 0.132 0.000 2.525 461 D HA -0.037 4.582 4.640 -0.034 0.000 0.235 461 D C -0.794 175.550 176.300 0.074 0.000 1.137 461 D CA -0.197 53.863 54.000 0.101 0.000 0.868 461 D CB 0.580 41.444 40.800 0.106 0.000 1.180 461 D HN 0.437 nan 8.370 nan 0.000 0.465 462 K N 1.795 122.227 120.400 0.053 0.000 2.368 462 K HA 0.321 4.620 4.320 -0.034 0.000 0.282 462 K C -0.302 176.340 176.600 0.070 0.000 1.035 462 K CA -0.466 55.853 56.287 0.053 0.000 0.973 462 K CB 0.235 32.766 32.500 0.052 0.000 0.957 462 K HN 0.158 nan 8.250 nan 0.000 0.474 463 K N 3.940 124.410 120.400 0.115 0.000 2.211 463 K HA 0.309 4.608 4.320 -0.034 0.000 0.275 463 K C -2.067 174.614 176.600 0.135 0.000 1.024 463 K CA -1.752 54.606 56.287 0.119 0.000 0.887 463 K CB 0.466 33.064 32.500 0.163 0.000 1.084 463 K HN 0.520 nan 8.250 nan 0.000 0.463 464 P HA 0.490 nan 4.420 nan 0.000 0.297 464 P C -0.391 176.894 177.300 -0.025 0.000 1.303 464 P CA -0.541 62.576 63.100 0.029 0.000 0.753 464 P CB 0.611 32.318 31.700 0.012 0.000 1.281 465 G N -1.085 107.682 108.800 -0.055 0.000 2.770 465 G HA2 -0.035 3.904 3.960 -0.034 0.000 0.686 465 G HA3 -0.035 3.904 3.960 -0.034 0.000 0.686 465 G C -0.798 173.994 174.900 -0.181 0.000 1.180 465 G CA -0.719 44.321 45.100 -0.100 0.000 0.767 465 G HN 0.790 nan 8.290 nan 0.000 0.646 466 R N 1.486 121.898 120.500 -0.147 0.000 2.490 466 R HA 0.328 4.647 4.340 -0.034 0.000 0.278 466 R C -0.259 175.905 176.300 -0.227 0.000 1.069 466 R CA -0.715 55.291 56.100 -0.157 0.000 1.080 466 R CB 0.354 30.593 30.300 -0.100 0.000 1.030 466 R HN 0.641 nan 8.270 nan 0.000 0.491 467 H N 1.874 120.868 119.070 -0.127 0.000 2.944 467 H HA 0.110 4.648 4.556 -0.029 0.000 0.278 467 H C 0.154 175.344 175.328 -0.230 0.000 1.083 467 H CA 0.451 56.416 56.048 -0.139 0.000 1.479 467 H CB 0.919 30.638 29.762 -0.072 0.000 1.486 467 H HN 0.725 nan 8.280 nan 0.000 0.493 468 G N 3.213 111.876 108.800 -0.227 0.000 2.412 468 G HA2 0.487 4.426 3.960 -0.034 0.000 0.318 468 G HA3 0.487 4.426 3.960 -0.034 0.000 0.318 468 G C -0.969 173.549 174.900 -0.637 0.000 1.146 468 G CA -0.434 44.278 45.100 -0.646 0.000 0.882 468 G HN 0.479 nan 8.290 nan 0.000 0.501 469 F N -1.080 118.514 119.950 -0.593 0.000 2.745 469 F HA 0.765 5.274 4.527 -0.030 0.000 0.316 469 F C -1.101 174.464 175.800 -0.391 0.000 1.155 469 F CA -2.360 55.384 58.000 -0.427 0.000 0.937 469 F CB 1.207 40.062 39.000 -0.242 0.000 1.361 469 F HN 0.392 nan 8.300 nan 0.000 0.472 470 I N 1.422 122.082 120.570 0.150 0.000 2.466 470 I HA 0.346 4.495 4.170 -0.034 0.000 0.289 470 I C -1.041 175.113 176.117 0.061 0.000 1.026 470 I CA -0.549 60.816 61.300 0.110 0.000 1.078 470 I CB 1.907 39.951 38.000 0.073 0.000 1.249 470 I HN 0.743 nan 8.210 nan 0.000 0.429 471 N N 6.436 125.174 118.700 0.064 0.000 2.936 471 N HA 0.366 5.085 4.740 -0.034 0.000 0.243 471 N C 1.218 176.696 175.510 -0.054 0.000 1.149 471 N CA -0.280 52.743 53.050 -0.046 0.000 0.914 471 N CB 0.748 39.198 38.487 -0.061 0.000 1.179 471 N HN 0.640 nan 8.380 nan 0.000 0.502 472 I N 1.276 121.760 120.570 -0.143 0.000 2.181 472 I HA -0.428 3.722 4.170 -0.034 0.000 0.247 472 I C 2.243 178.329 176.117 -0.052 0.000 1.081 472 I CA 1.614 62.785 61.300 -0.215 0.000 1.340 472 I CB -0.350 37.286 38.000 -0.605 0.000 1.036 472 I HN 0.632 nan 8.210 nan 0.000 0.417 473 E N 1.731 121.880 120.200 -0.085 0.000 1.999 473 E HA -0.251 4.078 4.350 -0.034 0.000 0.194 473 E C 1.924 178.525 176.600 0.002 0.000 0.995 473 E CA 1.017 57.401 56.400 -0.027 0.000 0.825 473 E CB -0.385 29.273 29.700 -0.071 0.000 0.777 473 E HN 0.114 nan 8.360 nan 0.000 0.459 474 K N 0.730 121.115 120.400 -0.026 0.000 2.555 474 K HA -0.050 4.250 4.320 -0.034 0.000 0.193 474 K C -0.622 175.987 176.600 0.015 0.000 1.032 474 K CA 0.572 56.850 56.287 -0.015 0.000 1.004 474 K CB -0.416 32.061 32.500 -0.038 0.000 0.804 474 K HN 0.210 nan 8.250 nan 0.000 0.496 475 D N 0.568 120.991 120.400 0.039 0.000 2.697 475 D HA -0.208 4.411 4.640 -0.034 0.000 0.238 475 D C -0.838 175.507 176.300 0.074 0.000 1.152 475 D CA 0.820 54.858 54.000 0.064 0.000 0.666 475 D CB -0.756 40.068 40.800 0.039 0.000 1.037 475 D HN 0.126 nan 8.370 nan 0.000 0.423 476 I N 0.972 121.598 120.570 0.093 0.000 2.478 476 I HA 0.418 4.568 4.170 -0.034 0.000 0.287 476 I C 0.583 176.781 176.117 0.135 0.000 1.042 476 I CA -0.580 60.796 61.300 0.126 0.000 1.067 476 I CB 1.753 39.867 38.000 0.191 0.000 1.233 476 I HN -0.060 nan 8.210 nan 0.000 0.431 477 I N 6.232 126.849 120.570 0.079 0.000 2.406 477 I HA 0.599 4.749 4.170 -0.034 0.000 0.290 477 I C -0.722 175.347 176.117 -0.078 0.000 0.999 477 I CA -0.771 60.555 61.300 0.043 0.000 1.124 477 I CB 2.337 40.416 38.000 0.132 0.000 1.289 477 I HN 0.171 nan 8.210 nan 0.000 0.441 478 V N 7.088 126.788 119.914 -0.356 0.000 2.752 478 V HA 0.470 4.569 4.120 -0.034 0.000 0.302 478 V C -1.062 174.566 176.094 -0.778 0.000 1.133 478 V CA -0.476 61.544 62.300 -0.467 0.000 0.919 478 V CB 2.231 33.673 31.823 -0.634 0.000 1.026 478 V HN 0.472 nan 8.190 nan 0.000 0.429 479 F N 0.000 119.827 119.950 -0.205 0.000 2.286 479 F HA 0.000 4.505 4.527 -0.037 0.000 0.279 479 F CA 0.000 57.902 58.000 -0.164 0.000 1.383 479 F CB 0.000 38.935 39.000 -0.108 0.000 1.145 479 F HN 0.000 nan 8.300 nan 0.000 0.574