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 1k7w_1_D DATA FIRST_RESID 18 DATA SEQUENCE STDPIMEKLN SSIAYDQRLS EVDIQGSMAY AKALEKAGIL TKTELEKILS DATA SEQUENCE GLEKISEEWS KGVFVVKQSD EDIHTANERR LKELIGDIAG KLHTGRSRND DATA SEQUENCE QVVTDLKLFM KNSLSIISTH LLQLIKTLVE RAAIEIDVIL PGYTHLQKAQ DATA SEQUENCE PIRWSQFLLS HAVALTRDSE RLGEVKKRIN VLPLGSGALA GNPLDIDREM DATA SEQUENCE LRSELEFASI SLNSMDAISE RDFVVEFLSF ATLLMIHLSK MAEDLIIYST DATA SEQUENCE SEFGFLTLSD AFSTGASLMP QKKNPDSLEL IRSKAGRVFG RLASILMVLK DATA SEQUENCE GLPSTYNKDL QEDKEAVFDV VDTLTAVLQV ATGVISTLQI SKENMEKALT DATA SEQUENCE PEMLATDLAL YLVRKGVPFR QAHTASGKAV HLAETKGITI NKLSLEDLKS DATA SEQUENCE ISPQFSSDVS QVFNFVNSVE QYTALGGTAK SSVTTQIEQL RELMKKQKEQ 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.604 174.600 0.007 0.000 1.055 18 S CA 0.000 58.203 58.200 0.006 0.000 1.107 18 S CB 0.000 63.203 63.200 0.005 0.000 0.593 19 T N 0.278 114.836 114.554 0.007 0.000 2.993 19 T HA 0.604 4.945 4.350 -0.015 0.000 0.312 19 T C -2.249 172.456 174.700 0.008 0.000 1.115 19 T CA -0.208 61.897 62.100 0.008 0.000 1.027 19 T CB 1.438 70.311 68.868 0.008 0.000 1.116 19 T HN 0.761 nan 8.240 nan 0.000 0.464 20 D N 4.703 125.109 120.400 0.010 0.000 2.303 20 D HA 0.499 5.131 4.640 -0.015 0.000 0.236 20 D C -1.042 175.265 176.300 0.011 0.000 1.068 20 D CA -2.328 51.678 54.000 0.010 0.000 0.830 20 D CB 1.950 42.756 40.800 0.010 0.000 1.109 20 D HN 0.230 nan 8.370 nan 0.000 0.496 21 P HA -0.157 nan 4.420 nan 0.000 0.216 21 P C 1.451 178.760 177.300 0.015 0.000 1.150 21 P CA 1.055 64.163 63.100 0.012 0.000 0.837 21 P CB 0.389 32.096 31.700 0.011 0.000 0.786 22 I N -1.373 119.206 120.570 0.014 0.000 2.286 22 I HA -0.191 3.970 4.170 -0.015 0.000 0.245 22 I C 2.682 178.811 176.117 0.019 0.000 1.104 22 I CA 1.118 62.428 61.300 0.016 0.000 1.397 22 I CB -0.569 37.439 38.000 0.013 0.000 1.072 22 I HN -0.083 nan 8.210 nan 0.000 0.417 23 M N 1.802 121.412 119.600 0.017 0.000 2.065 23 M HA -0.262 4.209 4.480 -0.015 0.000 0.259 23 M C 2.258 178.572 176.300 0.023 0.000 1.069 23 M CA 2.149 57.461 55.300 0.019 0.000 1.110 23 M CB -0.655 31.955 32.600 0.017 0.000 1.328 23 M HN 0.330 nan 8.290 nan 0.000 0.405 24 E N -0.927 119.285 120.200 0.021 0.000 2.204 24 E HA -0.255 4.086 4.350 -0.015 0.000 0.195 24 E C 1.931 178.545 176.600 0.024 0.000 0.990 24 E CA 1.397 57.810 56.400 0.021 0.000 0.821 24 E CB -0.422 29.288 29.700 0.017 0.000 0.750 24 E HN 0.455 nan 8.360 nan 0.000 0.477 25 K N 0.705 121.120 120.400 0.026 0.000 2.062 25 K HA -0.043 4.268 4.320 -0.015 0.000 0.205 25 K C 1.975 178.601 176.600 0.044 0.000 1.051 25 K CA 0.760 57.066 56.287 0.031 0.000 0.941 25 K CB -0.291 32.227 32.500 0.030 0.000 0.719 25 K HN 0.219 nan 8.250 nan 0.000 0.440 26 L N 0.957 122.206 121.223 0.043 0.000 2.156 26 L HA 0.006 4.337 4.340 -0.015 0.000 0.208 26 L C 1.728 178.637 176.870 0.066 0.000 1.095 26 L CA 1.705 56.577 54.840 0.054 0.000 0.770 26 L CB -0.540 41.541 42.059 0.037 0.000 0.914 26 L HN 0.350 nan 8.230 nan 0.000 0.439 27 N N -1.615 117.116 118.700 0.052 0.000 2.300 27 N HA -0.099 4.632 4.740 -0.015 0.000 0.179 27 N C 0.609 176.151 175.510 0.053 0.000 1.016 27 N CA 0.308 53.392 53.050 0.056 0.000 0.876 27 N CB 0.146 38.660 38.487 0.045 0.000 0.979 27 N HN 0.269 nan 8.380 nan 0.000 0.432 28 S N -0.168 115.550 115.700 0.030 0.000 2.537 28 S HA 0.020 4.481 4.470 -0.015 0.000 0.286 28 S C 0.979 175.536 174.600 -0.071 0.000 1.299 28 S CA -0.233 57.959 58.200 -0.013 0.000 1.067 28 S CB 0.729 63.919 63.200 -0.015 0.000 0.864 28 S HN 0.415 nan 8.310 nan 0.000 0.494 29 S N 4.392 119.975 115.700 -0.195 0.000 2.559 29 S HA 0.088 4.549 4.470 -0.015 0.000 0.226 29 S C 1.438 175.541 174.600 -0.828 0.000 1.000 29 S CA -0.242 57.594 58.200 -0.606 0.000 0.948 29 S CB -0.262 62.743 63.200 -0.325 0.000 0.870 29 S HN 0.677 nan 8.310 nan 0.000 0.497 30 I N 3.158 123.491 120.570 -0.396 0.000 2.315 30 I HA -0.124 4.037 4.170 -0.015 0.000 0.251 30 I C 2.430 178.395 176.117 -0.252 0.000 1.125 30 I CA 1.158 62.292 61.300 -0.276 0.000 1.392 30 I CB -0.684 37.249 38.000 -0.112 0.000 1.065 30 I HN 0.390 nan 8.210 nan 0.000 0.424 31 A N -0.091 122.581 122.820 -0.247 0.000 1.940 31 A HA -0.230 4.081 4.320 -0.015 0.000 0.219 31 A C 2.070 179.641 177.584 -0.022 0.000 1.176 31 A CA 2.283 54.276 52.037 -0.075 0.000 0.631 31 A CB -1.008 18.015 19.000 0.039 0.000 0.814 31 A HN 0.721 nan 8.150 nan 0.000 0.446 32 Y N -1.288 119.032 120.300 0.033 0.000 2.581 32 Y HA 0.196 4.736 4.550 -0.016 0.000 0.271 32 Y C 1.404 177.364 175.900 0.100 0.000 1.100 32 Y CA 0.007 58.153 58.100 0.075 0.000 1.281 32 Y CB -0.479 38.066 38.460 0.141 0.000 1.237 32 Y HN 0.297 nan 8.280 nan 0.000 0.514 33 D N 1.043 121.329 120.400 -0.191 0.000 2.378 33 D HA -0.153 4.478 4.640 -0.015 0.000 0.227 33 D C 1.270 177.442 176.300 -0.212 0.000 1.012 33 D CA 0.616 54.580 54.000 -0.061 0.000 0.905 33 D CB -0.273 40.420 40.800 -0.178 0.000 0.895 33 D HN 0.569 nan 8.370 nan 0.000 0.532 34 Q N -0.012 119.633 119.800 -0.259 0.000 2.135 34 Q HA -0.159 4.172 4.340 -0.015 0.000 0.204 34 Q C 2.131 177.809 176.000 -0.536 0.000 0.981 34 Q CA 1.273 56.825 55.803 -0.417 0.000 0.856 34 Q CB -0.179 28.409 28.738 -0.250 0.000 0.902 34 Q HN 0.284 nan 8.270 nan 0.000 0.425 35 R N 0.624 120.879 120.500 -0.409 0.000 2.211 35 R HA -0.140 4.191 4.340 -0.015 0.000 0.240 35 R C 1.281 177.326 176.300 -0.425 0.000 1.144 35 R CA 0.922 56.719 56.100 -0.504 0.000 0.992 35 R CB -0.063 29.680 30.300 -0.929 0.000 0.869 35 R HN 0.246 nan 8.270 nan 0.000 0.462 36 L N 0.746 121.766 121.223 -0.339 0.000 2.627 36 L HA 0.067 4.399 4.340 -0.015 0.000 0.232 36 L C 1.980 178.660 176.870 -0.317 0.000 1.150 36 L CA 0.139 54.854 54.840 -0.208 0.000 0.917 36 L CB -0.019 41.992 42.059 -0.081 0.000 1.104 36 L HN 0.265 nan 8.230 nan 0.000 0.445 37 S N 0.250 115.579 115.700 -0.619 0.000 2.359 37 S HA -0.288 4.173 4.470 -0.015 0.000 0.222 37 S C 1.846 176.137 174.600 -0.515 0.000 1.038 37 S CA 1.572 59.213 58.200 -0.931 0.000 1.051 37 S CB -0.295 61.578 63.200 -2.212 0.000 0.944 37 S HN 0.421 nan 8.310 nan 0.000 0.433 38 E N 1.175 121.154 120.200 -0.367 0.000 2.085 38 E HA -0.112 4.229 4.350 -0.015 0.000 0.194 38 E C 2.020 178.585 176.600 -0.058 0.000 0.994 38 E CA 1.476 57.795 56.400 -0.135 0.000 0.801 38 E CB -0.842 28.817 29.700 -0.068 0.000 0.743 38 E HN 0.404 nan 8.360 nan 0.000 0.453 39 V N 0.316 120.207 119.914 -0.039 0.000 2.667 39 V HA -0.153 3.958 4.120 -0.015 0.000 0.252 39 V C 1.773 177.884 176.094 0.029 0.000 1.065 39 V CA 2.400 64.713 62.300 0.022 0.000 1.083 39 V CB -0.393 31.481 31.823 0.085 0.000 0.692 39 V HN 0.344 nan 8.190 nan 0.000 0.468 40 D N -0.207 120.188 120.400 -0.008 0.000 2.144 40 D HA -0.134 4.497 4.640 -0.015 0.000 0.200 40 D C 1.895 178.226 176.300 0.051 0.000 0.978 40 D CA 1.763 55.785 54.000 0.037 0.000 0.833 40 D CB -0.243 40.562 40.800 0.009 0.000 0.961 40 D HN 0.554 nan 8.370 nan 0.000 0.470 41 I N -0.193 120.394 120.570 0.030 0.000 2.439 41 I HA -0.172 3.989 4.170 -0.015 0.000 0.251 41 I C 2.204 178.364 176.117 0.070 0.000 1.139 41 I CA 0.589 61.931 61.300 0.071 0.000 1.438 41 I CB -0.115 37.938 38.000 0.088 0.000 1.085 41 I HN 0.067 nan 8.210 nan 0.000 0.427 42 Q N 1.034 120.866 119.800 0.053 0.000 2.119 42 Q HA -0.105 4.226 4.340 -0.015 0.000 0.201 42 Q C 2.117 178.160 176.000 0.072 0.000 0.972 42 Q CA 1.878 57.713 55.803 0.054 0.000 0.847 42 Q CB -0.586 28.173 28.738 0.035 0.000 0.903 42 Q HN 0.466 nan 8.270 nan 0.000 0.433 43 G N -1.246 107.601 108.800 0.078 0.000 2.484 43 G HA2 -0.147 3.804 3.960 -0.015 0.000 0.218 43 G HA3 -0.147 3.804 3.960 -0.015 0.000 0.218 43 G C 1.439 176.398 174.900 0.097 0.000 1.130 43 G CA 0.814 45.967 45.100 0.089 0.000 0.784 43 G HN 0.340 nan 8.290 nan 0.000 0.543 44 S N 0.187 115.945 115.700 0.096 0.000 2.406 44 S HA 0.055 4.516 4.470 -0.015 0.000 0.224 44 S C 2.345 177.024 174.600 0.131 0.000 1.030 44 S CA 0.641 58.914 58.200 0.122 0.000 0.958 44 S CB -0.163 63.107 63.200 0.117 0.000 0.811 44 S HN 0.323 nan 8.310 nan 0.000 0.489 45 M N 1.223 120.883 119.600 0.100 0.000 2.159 45 M HA -0.095 4.376 4.480 -0.015 0.000 0.263 45 M C 2.401 178.747 176.300 0.076 0.000 1.063 45 M CA 1.468 56.816 55.300 0.080 0.000 1.110 45 M CB -0.452 32.187 32.600 0.065 0.000 1.374 45 M HN 0.400 nan 8.290 nan 0.000 0.411 46 A N -0.871 122.004 122.820 0.092 0.000 1.897 46 A HA -0.186 4.125 4.320 -0.015 0.000 0.215 46 A C 1.957 179.600 177.584 0.099 0.000 1.181 46 A CA 1.171 53.260 52.037 0.086 0.000 0.620 46 A CB -0.959 18.102 19.000 0.102 0.000 0.821 46 A HN 0.528 nan 8.150 nan 0.000 0.443 47 Y N 0.713 121.014 120.300 0.002 0.000 2.242 47 Y HA -0.046 4.494 4.550 -0.016 0.000 0.291 47 Y C 2.628 178.522 175.900 -0.011 0.000 1.137 47 Y CA 0.757 58.846 58.100 -0.018 0.000 1.181 47 Y CB -0.471 37.964 38.460 -0.042 0.000 0.989 47 Y HN 0.328 nan 8.280 nan 0.000 0.527 48 A N 0.539 123.389 122.820 0.050 0.000 1.851 48 A HA -0.243 4.068 4.320 -0.015 0.000 0.216 48 A C 2.252 179.795 177.584 -0.068 0.000 1.195 48 A CA 2.176 54.207 52.037 -0.010 0.000 0.622 48 A CB -0.665 18.361 19.000 0.044 0.000 0.831 48 A HN 0.470 nan 8.150 nan 0.000 0.444 49 K N -0.359 120.021 120.400 -0.034 0.000 2.127 49 K HA -0.185 4.126 4.320 -0.015 0.000 0.208 49 K C 2.195 178.746 176.600 -0.083 0.000 1.047 49 K CA 1.306 57.569 56.287 -0.041 0.000 0.927 49 K CB -0.368 32.124 32.500 -0.014 0.000 0.716 49 K HN 0.489 nan 8.250 nan 0.000 0.450 50 A N 1.238 123.976 122.820 -0.136 0.000 1.929 50 A HA -0.058 4.253 4.320 -0.015 0.000 0.216 50 A C 2.105 179.539 177.584 -0.250 0.000 1.176 50 A CA 0.887 52.810 52.037 -0.190 0.000 0.628 50 A CB -0.419 18.438 19.000 -0.238 0.000 0.816 50 A HN 0.139 nan 8.150 nan 0.000 0.444 51 L N -0.621 120.404 121.223 -0.331 0.000 2.083 51 L HA -0.172 4.160 4.340 -0.015 0.000 0.209 51 L C 2.727 179.511 176.870 -0.142 0.000 1.083 51 L CA 1.505 56.179 54.840 -0.276 0.000 0.752 51 L CB -0.403 41.505 42.059 -0.252 0.000 0.899 51 L HN 0.467 nan 8.230 nan 0.000 0.433 52 E N 0.905 121.041 120.200 -0.107 0.000 2.110 52 E HA -0.283 4.058 4.350 -0.015 0.000 0.193 52 E C 2.103 178.667 176.600 -0.059 0.000 0.988 52 E CA 1.406 57.767 56.400 -0.064 0.000 0.804 52 E CB 0.093 29.766 29.700 -0.046 0.000 0.745 52 E HN 0.385 nan 8.360 nan 0.000 0.458 53 K N -0.161 120.198 120.400 -0.069 0.000 2.155 53 K HA -0.014 4.297 4.320 -0.015 0.000 0.203 53 K C 1.789 178.356 176.600 -0.056 0.000 1.052 53 K CA 0.986 57.240 56.287 -0.055 0.000 0.948 53 K CB -0.066 32.401 32.500 -0.055 0.000 0.728 53 K HN 0.055 nan 8.250 nan 0.000 0.448 54 A N 0.536 123.311 122.820 -0.076 0.000 2.208 54 A HA 0.192 4.503 4.320 -0.015 0.000 0.209 54 A C 0.966 178.520 177.584 -0.050 0.000 1.161 54 A CA 0.680 52.677 52.037 -0.066 0.000 0.782 54 A CB -0.393 18.552 19.000 -0.090 0.000 0.816 54 A HN 0.487 nan 8.150 nan 0.000 0.477 55 G N -1.245 107.526 108.800 -0.048 0.000 2.417 55 G HA2 -0.166 3.785 3.960 -0.015 0.000 0.291 55 G HA3 -0.166 3.785 3.960 -0.015 0.000 0.291 55 G C 0.157 175.037 174.900 -0.032 0.000 1.094 55 G CA 0.366 45.446 45.100 -0.034 0.000 1.146 55 G HN 0.379 nan 8.290 nan 0.000 0.519 56 I N -0.963 119.583 120.570 -0.040 0.000 4.607 56 I HA 0.408 4.569 4.170 -0.015 0.000 0.324 56 I C 1.012 177.116 176.117 -0.021 0.000 1.279 56 I CA 0.415 61.697 61.300 -0.030 0.000 1.286 56 I CB 0.332 38.306 38.000 -0.044 0.000 1.265 56 I HN 0.340 nan 8.210 nan 0.000 0.446 57 L N -0.088 121.118 121.223 -0.029 0.000 2.323 57 L HA 0.520 4.851 4.340 -0.015 0.000 0.265 57 L C 0.008 176.868 176.870 -0.016 0.000 1.012 57 L CA -0.785 54.045 54.840 -0.017 0.000 0.820 57 L CB 1.942 43.990 42.059 -0.019 0.000 1.334 57 L HN 0.047 nan 8.230 nan 0.000 0.427 58 T N -2.785 111.764 114.554 -0.008 0.000 2.918 58 T HA 0.218 4.560 4.350 -0.015 0.000 0.283 58 T C 0.704 175.400 174.700 -0.006 0.000 1.001 58 T CA -0.725 61.371 62.100 -0.007 0.000 1.041 58 T CB 1.977 70.843 68.868 -0.003 0.000 1.028 58 T HN 0.519 nan 8.240 nan 0.000 0.511 59 K N 0.475 120.871 120.400 -0.007 0.000 2.152 59 K HA -0.118 4.193 4.320 -0.015 0.000 0.206 59 K C 2.374 178.974 176.600 -0.001 0.000 1.048 59 K CA 2.184 58.468 56.287 -0.005 0.000 0.933 59 K CB -1.074 31.423 32.500 -0.005 0.000 0.721 59 K HN 0.817 nan 8.250 nan 0.000 0.447 60 T N -0.662 113.893 114.554 0.001 0.000 2.737 60 T HA -0.091 4.250 4.350 -0.015 0.000 0.265 60 T C 1.524 176.228 174.700 0.006 0.000 1.038 60 T CA 1.619 63.721 62.100 0.003 0.000 1.144 60 T CB -0.207 68.663 68.868 0.003 0.000 0.866 60 T HN 0.408 nan 8.240 nan 0.000 0.434 61 E N 0.365 120.568 120.200 0.006 0.000 2.051 61 E HA -0.078 4.263 4.350 -0.015 0.000 0.192 61 E C 2.174 178.782 176.600 0.013 0.000 0.991 61 E CA 1.240 57.646 56.400 0.010 0.000 0.799 61 E CB -0.334 29.372 29.700 0.010 0.000 0.748 61 E HN 0.325 nan 8.360 nan 0.000 0.449 62 L N 1.833 123.060 121.223 0.008 0.000 2.021 62 L HA -0.271 4.060 4.340 -0.015 0.000 0.215 62 L C 1.869 178.748 176.870 0.015 0.000 1.074 62 L CA 1.942 56.788 54.840 0.009 0.000 0.760 62 L CB -0.307 41.752 42.059 -0.001 0.000 0.889 62 L HN 0.089 nan 8.230 nan 0.000 0.433 63 E N -0.956 119.251 120.200 0.012 0.000 2.153 63 E HA -0.281 4.060 4.350 -0.015 0.000 0.194 63 E C 2.083 178.695 176.600 0.020 0.000 0.988 63 E CA 1.220 57.629 56.400 0.015 0.000 0.811 63 E CB -0.079 29.628 29.700 0.011 0.000 0.746 63 E HN 0.362 nan 8.360 nan 0.000 0.466 64 K N 1.369 121.780 120.400 0.020 0.000 1.973 64 K HA -0.122 4.189 4.320 -0.015 0.000 0.210 64 K C 1.875 178.494 176.600 0.031 0.000 1.045 64 K CA 1.209 57.510 56.287 0.023 0.000 0.937 64 K CB -0.305 32.207 32.500 0.020 0.000 0.721 64 K HN 0.017 nan 8.250 nan 0.000 0.438 65 I N 0.554 121.145 120.570 0.035 0.000 2.118 65 I HA -0.303 3.858 4.170 -0.015 0.000 0.241 65 I C 1.935 178.083 176.117 0.053 0.000 1.070 65 I CA 1.052 62.381 61.300 0.048 0.000 1.327 65 I CB -0.386 37.644 38.000 0.051 0.000 1.034 65 I HN 0.127 nan 8.210 nan 0.000 0.405 66 L N 0.189 121.439 121.223 0.045 0.000 2.187 66 L HA -0.192 4.140 4.340 -0.015 0.000 0.213 66 L C 2.643 179.541 176.870 0.046 0.000 1.100 66 L CA 1.621 56.489 54.840 0.047 0.000 0.765 66 L CB -1.016 41.065 42.059 0.036 0.000 0.904 66 L HN 0.210 nan 8.230 nan 0.000 0.437 67 S N -0.759 114.965 115.700 0.040 0.000 2.387 67 S HA -0.058 4.403 4.470 -0.015 0.000 0.226 67 S C 2.095 176.722 174.600 0.044 0.000 1.026 67 S CA 1.026 59.248 58.200 0.037 0.000 0.972 67 S CB -0.330 62.886 63.200 0.028 0.000 0.814 67 S HN 0.475 nan 8.310 nan 0.000 0.477 68 G N 1.623 110.452 108.800 0.049 0.000 2.394 68 G HA2 -0.023 3.928 3.960 -0.015 0.000 0.215 68 G HA3 -0.023 3.928 3.960 -0.015 0.000 0.215 68 G C 1.394 176.343 174.900 0.081 0.000 1.165 68 G CA 0.652 45.786 45.100 0.057 0.000 0.784 68 G HN 0.504 nan 8.290 nan 0.000 0.535 69 L N 0.369 121.645 121.223 0.090 0.000 2.079 69 L HA -0.087 4.244 4.340 -0.015 0.000 0.210 69 L C 2.914 179.853 176.870 0.115 0.000 1.081 69 L CA 1.025 55.933 54.840 0.114 0.000 0.752 69 L CB -0.354 41.767 42.059 0.104 0.000 0.896 69 L HN 0.148 nan 8.230 nan 0.000 0.433 70 E N 0.699 120.951 120.200 0.087 0.000 2.085 70 E HA -0.215 4.126 4.350 -0.015 0.000 0.194 70 E C 2.172 178.824 176.600 0.087 0.000 0.994 70 E CA 1.311 57.758 56.400 0.080 0.000 0.801 70 E CB -0.099 29.635 29.700 0.057 0.000 0.743 70 E HN 0.517 nan 8.360 nan 0.000 0.453 71 K N 0.361 120.807 120.400 0.076 0.000 2.057 71 K HA -0.050 4.261 4.320 -0.015 0.000 0.206 71 K C 2.364 179.022 176.600 0.095 0.000 1.050 71 K CA 0.938 57.264 56.287 0.065 0.000 0.935 71 K CB -0.146 32.379 32.500 0.040 0.000 0.715 71 K HN 0.092 nan 8.250 nan 0.000 0.439 72 I N 0.572 121.224 120.570 0.136 0.000 2.113 72 I HA -0.319 3.842 4.170 -0.015 0.000 0.238 72 I C 2.624 178.923 176.117 0.304 0.000 1.070 72 I CA 1.144 62.577 61.300 0.222 0.000 1.332 72 I CB -0.501 37.674 38.000 0.291 0.000 1.044 72 I HN 0.176 nan 8.210 nan 0.000 0.402 73 S N 0.381 116.246 115.700 0.276 0.000 2.392 73 S HA -0.297 4.165 4.470 -0.015 0.000 0.232 73 S C 1.957 176.700 174.600 0.239 0.000 1.041 73 S CA 2.224 60.587 58.200 0.272 0.000 1.026 73 S CB -0.261 63.034 63.200 0.158 0.000 0.845 73 S HN 0.429 nan 8.310 nan 0.000 0.465 74 E N 0.936 121.235 120.200 0.164 0.000 2.107 74 E HA -0.074 4.267 4.350 -0.015 0.000 0.191 74 E C 1.960 178.632 176.600 0.121 0.000 0.982 74 E CA 1.482 57.955 56.400 0.121 0.000 0.809 74 E CB -0.311 29.435 29.700 0.077 0.000 0.756 74 E HN 0.682 nan 8.360 nan 0.000 0.459 75 E N -0.787 119.478 120.200 0.108 0.000 2.077 75 E HA -0.190 4.151 4.350 -0.015 0.000 0.193 75 E C 1.915 178.572 176.600 0.095 0.000 0.989 75 E CA 1.254 57.680 56.400 0.043 0.000 0.800 75 E CB -0.309 29.368 29.700 -0.038 0.000 0.746 75 E HN 0.417 nan 8.360 nan 0.000 0.452 76 W N 1.163 122.549 121.300 0.142 0.000 2.354 76 W HA -0.156 4.496 4.660 -0.013 0.000 0.315 76 W C 2.846 179.391 176.519 0.043 0.000 1.206 76 W CA 0.905 58.291 57.345 0.069 0.000 1.290 76 W CB -0.495 28.948 29.460 -0.029 0.000 1.152 76 W HN -0.059 nan 8.180 nan 0.000 0.489 77 S N 0.325 116.195 115.700 0.283 0.000 2.372 77 S HA -0.231 4.231 4.470 -0.015 0.000 0.227 77 S C 1.762 176.436 174.600 0.122 0.000 1.044 77 S CA 1.561 59.858 58.200 0.162 0.000 1.050 77 S CB -0.408 62.864 63.200 0.120 0.000 0.901 77 S HN 0.130 nan 8.310 nan 0.000 0.447 78 K N 0.152 120.617 120.400 0.108 0.000 2.288 78 K HA 0.074 4.385 4.320 -0.015 0.000 0.201 78 K C 1.374 178.019 176.600 0.075 0.000 1.048 78 K CA 0.772 57.103 56.287 0.073 0.000 0.956 78 K CB -0.452 32.078 32.500 0.049 0.000 0.746 78 K HN 0.533 nan 8.250 nan 0.000 0.461 79 G N 1.021 109.886 108.800 0.108 0.000 2.142 79 G HA2 -0.209 3.742 3.960 -0.015 0.000 0.225 79 G HA3 -0.209 3.742 3.960 -0.015 0.000 0.225 79 G C 0.414 175.351 174.900 0.061 0.000 1.015 79 G CA 0.361 45.527 45.100 0.110 0.000 0.716 79 G HN 0.241 nan 8.290 nan 0.000 0.508 80 V N -0.144 119.786 119.914 0.026 0.000 3.578 80 V HA 0.561 4.672 4.120 -0.015 0.000 0.290 80 V C 1.024 177.050 176.094 -0.112 0.000 1.376 80 V CA -0.024 62.255 62.300 -0.034 0.000 1.083 80 V CB -0.397 31.401 31.823 -0.042 0.000 0.911 80 V HN 0.499 nan 8.190 nan 0.000 0.433 81 F N 1.141 120.883 119.950 -0.347 0.000 2.578 81 F HA 0.339 4.857 4.527 -0.014 0.000 0.376 81 F C 0.082 175.619 175.800 -0.439 0.000 1.085 81 F CA 0.490 58.121 58.000 -0.614 0.000 1.260 81 F CB 0.970 39.070 39.000 -1.500 0.000 1.095 81 F HN -0.141 nan 8.300 nan 0.000 0.573 82 V N 8.397 127.920 119.914 -0.650 0.000 2.328 82 V HA 0.199 4.310 4.120 -0.015 0.000 0.278 82 V C -0.258 175.714 176.094 -0.204 0.000 1.021 82 V CA -0.783 61.336 62.300 -0.302 0.000 0.838 82 V CB 1.165 32.819 31.823 -0.282 0.000 0.999 82 V HN 0.658 nan 8.190 nan 0.000 0.447 83 V N 6.899 126.886 119.914 0.122 0.000 2.686 83 V HA 0.425 4.536 4.120 -0.015 0.000 0.295 83 V C 0.173 176.314 176.094 0.078 0.000 1.055 83 V CA -0.060 62.378 62.300 0.230 0.000 1.050 83 V CB 1.222 33.187 31.823 0.237 0.000 0.984 83 V HN 0.904 nan 8.190 nan 0.000 0.482 84 K N 3.913 124.358 120.400 0.076 0.000 2.208 84 K HA 0.411 4.722 4.320 -0.015 0.000 0.247 84 K C 0.617 177.237 176.600 0.034 0.000 0.953 84 K CA -0.812 55.492 56.287 0.027 0.000 0.837 84 K CB 1.808 34.310 32.500 0.003 0.000 1.131 84 K HN 0.622 nan 8.250 nan 0.000 0.431 85 Q N 0.180 119.991 119.800 0.018 0.000 2.268 85 Q HA -0.206 4.126 4.340 -0.015 0.000 0.210 85 Q C 1.694 177.704 176.000 0.017 0.000 0.988 85 Q CA 2.190 58.003 55.803 0.017 0.000 0.883 85 Q CB -0.319 28.424 28.738 0.009 0.000 0.911 85 Q HN 0.715 nan 8.270 nan 0.000 0.430 86 S N -0.526 115.185 115.700 0.018 0.000 2.496 86 S HA -0.015 4.446 4.470 -0.015 0.000 0.224 86 S C 0.253 174.868 174.600 0.025 0.000 0.996 86 S CA 0.011 58.221 58.200 0.017 0.000 0.927 86 S CB 0.016 63.224 63.200 0.013 0.000 0.774 86 S HN 0.126 nan 8.310 nan 0.000 0.524 87 D N 3.304 123.728 120.400 0.040 0.000 2.357 87 D HA 0.093 4.724 4.640 -0.015 0.000 0.265 87 D C 1.089 177.400 176.300 0.018 0.000 1.334 87 D CA 0.153 54.183 54.000 0.050 0.000 0.984 87 D CB 0.648 41.506 40.800 0.097 0.000 1.077 87 D HN 0.723 nan 8.370 nan 0.000 0.514 88 E N 1.302 121.505 120.200 0.006 0.000 2.285 88 E HA -0.061 4.281 4.350 -0.015 0.000 0.194 88 E C 0.032 176.602 176.600 -0.050 0.000 0.997 88 E CA 0.324 56.716 56.400 -0.013 0.000 0.845 88 E CB 0.033 29.734 29.700 0.002 0.000 0.782 88 E HN 0.458 nan 8.360 nan 0.000 0.491 89 D N -1.111 119.253 120.400 -0.061 0.000 2.665 89 D HA 0.055 4.687 4.640 -0.015 0.000 0.287 89 D C 0.318 176.501 176.300 -0.194 0.000 1.266 89 D CA -0.832 53.076 54.000 -0.154 0.000 0.830 89 D CB 0.239 40.962 40.800 -0.128 0.000 1.356 89 D HN -0.083 nan 8.370 nan 0.000 0.437 90 I N 0.186 120.529 120.570 -0.379 0.000 2.361 90 I HA -0.148 4.013 4.170 -0.015 0.000 0.251 90 I C 1.611 177.574 176.117 -0.257 0.000 1.133 90 I CA 1.766 62.853 61.300 -0.354 0.000 1.413 90 I CB -0.553 37.160 38.000 -0.478 0.000 1.073 90 I HN 0.521 nan 8.210 nan 0.000 0.424 91 H N -1.107 117.957 119.070 -0.010 0.000 2.321 91 H HA -0.104 4.442 4.556 -0.015 0.000 0.300 91 H C 2.148 177.498 175.328 0.036 0.000 1.087 91 H CA 1.841 57.901 56.048 0.020 0.000 1.319 91 H CB -0.736 29.034 29.762 0.014 0.000 1.379 91 H HN 0.243 nan 8.280 nan 0.000 0.501 92 T N 0.427 115.041 114.554 0.100 0.000 2.777 92 T HA -0.116 4.225 4.350 -0.015 0.000 0.266 92 T C 2.376 177.140 174.700 0.107 0.000 1.040 92 T CA 1.004 63.148 62.100 0.072 0.000 1.141 92 T CB -0.401 68.491 68.868 0.040 0.000 0.868 92 T HN 0.501 nan 8.240 nan 0.000 0.444 93 A N 2.446 125.341 122.820 0.126 0.000 1.858 93 A HA -0.159 4.152 4.320 -0.015 0.000 0.216 93 A C 2.248 180.046 177.584 0.357 0.000 1.190 93 A CA 1.580 53.770 52.037 0.254 0.000 0.617 93 A CB -0.723 18.445 19.000 0.280 0.000 0.827 93 A HN 0.368 nan 8.150 nan 0.000 0.443 94 N N -0.203 118.662 118.700 0.275 0.000 2.223 94 N HA -0.135 4.597 4.740 -0.015 0.000 0.185 94 N C 1.677 177.334 175.510 0.245 0.000 1.016 94 N CA 1.430 54.667 53.050 0.312 0.000 0.863 94 N CB -0.326 38.298 38.487 0.228 0.000 0.983 94 N HN 0.686 nan 8.380 nan 0.000 0.429 95 E N 0.510 120.820 120.200 0.183 0.000 2.046 95 E HA -0.112 4.229 4.350 -0.015 0.000 0.190 95 E C 2.048 178.717 176.600 0.115 0.000 0.982 95 E CA 0.373 56.855 56.400 0.136 0.000 0.800 95 E CB 0.039 29.797 29.700 0.097 0.000 0.756 95 E HN 0.237 nan 8.360 nan 0.000 0.449 96 R N 1.190 121.758 120.500 0.114 0.000 2.112 96 R HA -0.242 4.089 4.340 -0.015 0.000 0.242 96 R C 2.293 178.631 176.300 0.063 0.000 1.137 96 R CA 1.971 58.118 56.100 0.078 0.000 0.944 96 R CB -0.225 30.125 30.300 0.083 0.000 0.857 96 R HN -0.060 nan 8.270 nan 0.000 0.435 97 R N 0.813 121.375 120.500 0.104 0.000 2.120 97 R HA -0.099 4.232 4.340 -0.015 0.000 0.234 97 R C 2.265 178.596 176.300 0.051 0.000 1.123 97 R CA 1.290 57.410 56.100 0.033 0.000 0.975 97 R CB -0.854 29.484 30.300 0.064 0.000 0.866 97 R HN 0.373 nan 8.270 nan 0.000 0.446 98 L N 0.905 122.188 121.223 0.100 0.000 2.017 98 L HA -0.092 4.240 4.340 -0.015 0.000 0.208 98 L C 2.233 179.135 176.870 0.052 0.000 1.073 98 L CA 2.044 56.935 54.840 0.085 0.000 0.745 98 L CB -0.583 41.540 42.059 0.106 0.000 0.894 98 L HN 0.221 nan 8.230 nan 0.000 0.432 99 K N -0.482 119.947 120.400 0.048 0.000 2.097 99 K HA -0.215 4.096 4.320 -0.015 0.000 0.206 99 K C 1.856 178.464 176.600 0.013 0.000 1.049 99 K CA 1.831 58.136 56.287 0.031 0.000 0.933 99 K CB -0.111 32.406 32.500 0.029 0.000 0.717 99 K HN 0.516 nan 8.250 nan 0.000 0.442 100 E N 0.322 120.523 120.200 0.002 0.000 2.204 100 E HA -0.131 4.210 4.350 -0.015 0.000 0.194 100 E C 1.975 178.563 176.600 -0.019 0.000 0.989 100 E CA 0.775 57.163 56.400 -0.020 0.000 0.824 100 E CB 0.094 29.764 29.700 -0.049 0.000 0.756 100 E HN 0.334 nan 8.360 nan 0.000 0.477 101 L N 0.285 121.504 121.223 -0.006 0.000 2.202 101 L HA 0.053 4.384 4.340 -0.015 0.000 0.205 101 L C 2.340 179.213 176.870 0.006 0.000 1.083 101 L CA 0.732 55.570 54.840 -0.003 0.000 0.790 101 L CB 0.039 42.103 42.059 0.008 0.000 0.942 101 L HN 0.208 nan 8.230 nan 0.000 0.452 102 I N -4.590 115.989 120.570 0.015 0.000 4.403 102 I HA 0.522 4.683 4.170 -0.015 0.000 0.331 102 I C 0.819 176.945 176.117 0.015 0.000 1.327 102 I CA 0.164 61.474 61.300 0.017 0.000 1.175 102 I CB 0.661 38.676 38.000 0.025 0.000 1.165 102 I HN 0.151 nan 8.210 nan 0.000 0.413 103 G N 1.925 110.734 108.800 0.015 0.000 2.582 103 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.222 103 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.222 103 G C -0.099 174.813 174.900 0.019 0.000 1.311 103 G CA 0.087 45.195 45.100 0.013 0.000 0.915 103 G HN 0.184 nan 8.290 nan 0.000 0.528 104 D N -0.384 120.026 120.400 0.016 0.000 2.203 104 D HA -0.158 4.473 4.640 -0.015 0.000 0.199 104 D C 2.342 178.657 176.300 0.026 0.000 0.997 104 D CA 1.419 55.431 54.000 0.020 0.000 0.863 104 D CB 0.065 40.874 40.800 0.015 0.000 0.928 104 D HN 0.480 nan 8.370 nan 0.000 0.458 105 I N 0.700 121.285 120.570 0.025 0.000 2.335 105 I HA -0.289 3.872 4.170 -0.015 0.000 0.251 105 I C 2.216 178.357 176.117 0.040 0.000 1.129 105 I CA 1.108 62.426 61.300 0.029 0.000 1.402 105 I CB 0.038 38.053 38.000 0.025 0.000 1.069 105 I HN -0.121 nan 8.210 nan 0.000 0.424 106 A N 0.953 123.800 122.820 0.044 0.000 1.917 106 A HA -0.217 4.095 4.320 -0.015 0.000 0.219 106 A C 2.314 179.941 177.584 0.070 0.000 1.182 106 A CA 1.817 53.890 52.037 0.059 0.000 0.633 106 A CB -1.701 17.333 19.000 0.057 0.000 0.819 106 A HN 0.550 nan 8.150 nan 0.000 0.448 107 G N -1.155 107.680 108.800 0.058 0.000 2.564 107 G HA2 -0.181 3.770 3.960 -0.015 0.000 0.216 107 G HA3 -0.181 3.770 3.960 -0.015 0.000 0.216 107 G C 1.442 176.390 174.900 0.080 0.000 1.124 107 G CA 1.321 46.460 45.100 0.064 0.000 0.764 107 G HN 0.497 nan 8.290 nan 0.000 0.550 108 K N -0.115 120.331 120.400 0.077 0.000 2.314 108 K HA 0.180 4.491 4.320 -0.015 0.000 0.198 108 K C 2.127 178.797 176.600 0.117 0.000 1.045 108 K CA -0.000 56.335 56.287 0.080 0.000 0.988 108 K CB -0.334 32.197 32.500 0.052 0.000 0.783 108 K HN 0.203 nan 8.250 nan 0.000 0.484 109 L N 0.709 122.012 121.223 0.133 0.000 2.081 109 L HA -0.193 4.138 4.340 -0.015 0.000 0.212 109 L C 1.732 178.753 176.870 0.251 0.000 1.080 109 L CA 1.994 56.942 54.840 0.180 0.000 0.754 109 L CB -0.565 41.593 42.059 0.165 0.000 0.893 109 L HN 0.411 nan 8.230 nan 0.000 0.433 110 H N -0.783 118.358 119.070 0.119 0.000 2.533 110 H HA 0.141 4.689 4.556 -0.014 0.000 0.271 110 H C -0.129 175.260 175.328 0.102 0.000 1.000 110 H CA 0.341 56.431 56.048 0.068 0.000 1.149 110 H CB -0.145 29.625 29.762 0.012 0.000 1.375 110 H HN 0.290 nan 8.280 nan 0.000 0.582 111 T N 0.020 114.706 114.554 0.220 0.000 2.831 111 T HA 0.134 4.475 4.350 -0.015 0.000 0.291 111 T C 1.283 176.103 174.700 0.201 0.000 0.981 111 T CA 0.881 63.084 62.100 0.171 0.000 1.174 111 T CB 0.411 69.350 68.868 0.118 0.000 0.929 111 T HN 0.606 nan 8.240 nan 0.000 0.532 112 G N 2.985 111.858 108.800 0.122 0.000 2.220 112 G HA2 -0.301 3.650 3.960 -0.015 0.000 0.269 112 G HA3 -0.301 3.650 3.960 -0.015 0.000 0.269 112 G C 0.270 175.175 174.900 0.007 0.000 0.977 112 G CA 0.521 45.682 45.100 0.102 0.000 0.634 112 G HN 0.826 nan 8.290 nan 0.000 0.539 113 R N 0.323 120.715 120.500 -0.180 0.000 2.536 113 R HA 0.666 4.997 4.340 -0.015 0.000 0.279 113 R C -0.081 175.977 176.300 -0.404 0.000 1.001 113 R CA 0.289 56.038 56.100 -0.584 0.000 1.027 113 R CB 1.231 30.790 30.300 -1.235 0.000 1.096 113 R HN 0.272 nan 8.270 nan 0.000 0.502 114 S N 0.819 116.330 115.700 -0.315 0.000 2.599 114 S HA 0.333 4.794 4.470 -0.015 0.000 0.294 114 S C 0.568 175.091 174.600 -0.129 0.000 1.094 114 S CA -0.794 57.363 58.200 -0.072 0.000 0.931 114 S CB 1.700 64.830 63.200 -0.116 0.000 1.093 114 S HN 0.767 nan 8.310 nan 0.000 0.488 115 R N 1.392 121.832 120.500 -0.099 0.000 2.189 115 R HA -0.006 4.326 4.340 -0.015 0.000 0.218 115 R C 1.170 177.271 176.300 -0.331 0.000 1.074 115 R CA 1.034 56.970 56.100 -0.273 0.000 0.991 115 R CB -0.331 29.826 30.300 -0.238 0.000 0.883 115 R HN 0.544 nan 8.270 nan 0.000 0.457 116 N N 1.145 119.660 118.700 -0.309 0.000 2.120 116 N HA -0.158 4.573 4.740 -0.015 0.000 0.188 116 N C 1.210 176.615 175.510 -0.176 0.000 1.024 116 N CA 1.705 54.572 53.050 -0.305 0.000 0.852 116 N CB -0.226 38.090 38.487 -0.286 0.000 1.003 116 N HN 0.378 nan 8.380 nan 0.000 0.424 117 D N -0.422 119.867 120.400 -0.186 0.000 2.346 117 D HA -0.069 4.562 4.640 -0.015 0.000 0.206 117 D C 1.604 177.791 176.300 -0.189 0.000 1.001 117 D CA 0.306 54.208 54.000 -0.163 0.000 0.871 117 D CB -0.423 40.278 40.800 -0.165 0.000 0.943 117 D HN 0.358 nan 8.370 nan 0.000 0.518 118 Q N 0.525 120.177 119.800 -0.247 0.000 2.137 118 Q HA -0.048 4.283 4.340 -0.015 0.000 0.198 118 Q C 2.019 177.916 176.000 -0.171 0.000 0.960 118 Q CA 0.800 56.452 55.803 -0.252 0.000 0.847 118 Q CB 0.124 28.653 28.738 -0.349 0.000 0.915 118 Q HN 0.128 nan 8.270 nan 0.000 0.448 119 V N 0.551 120.350 119.914 -0.190 0.000 2.453 119 V HA -0.156 3.955 4.120 -0.015 0.000 0.247 119 V C 2.195 178.338 176.094 0.080 0.000 1.048 119 V CA 1.621 63.927 62.300 0.010 0.000 1.049 119 V CB 0.072 31.933 31.823 0.064 0.000 0.672 119 V HN 0.520 nan 8.190 nan 0.000 0.457 120 V N -2.676 117.263 119.914 0.042 0.000 2.548 120 V HA -0.133 3.979 4.120 -0.015 0.000 0.249 120 V C 2.336 178.414 176.094 -0.026 0.000 1.055 120 V CA 2.243 64.585 62.300 0.069 0.000 1.065 120 V CB -1.622 30.232 31.823 0.052 0.000 0.681 120 V HN 0.514 nan 8.190 nan 0.000 0.462 121 T N 0.686 115.210 114.554 -0.049 0.000 2.777 121 T HA -0.142 4.199 4.350 -0.015 0.000 0.266 121 T C 1.626 176.383 174.700 0.095 0.000 1.040 121 T CA 1.931 64.011 62.100 -0.033 0.000 1.141 121 T CB -0.449 68.386 68.868 -0.055 0.000 0.868 121 T HN 0.551 nan 8.240 nan 0.000 0.444 122 D N 1.042 121.500 120.400 0.097 0.000 2.097 122 D HA -0.048 4.583 4.640 -0.015 0.000 0.195 122 D C 2.013 178.429 176.300 0.193 0.000 0.989 122 D CA 0.615 54.701 54.000 0.143 0.000 0.827 122 D CB -0.551 40.341 40.800 0.153 0.000 0.966 122 D HN 0.154 nan 8.370 nan 0.000 0.456 123 L N 1.153 122.490 121.223 0.191 0.000 2.046 123 L HA -0.133 4.198 4.340 -0.015 0.000 0.208 123 L C 1.842 178.880 176.870 0.280 0.000 1.077 123 L CA 1.772 56.772 54.840 0.265 0.000 0.747 123 L CB -0.320 41.923 42.059 0.307 0.000 0.896 123 L HN -0.100 nan 8.230 nan 0.000 0.432 124 K N -0.962 119.497 120.400 0.099 0.000 2.097 124 K HA -0.103 4.209 4.320 -0.015 0.000 0.205 124 K C 2.091 178.759 176.600 0.114 0.000 1.050 124 K CA 1.317 57.611 56.287 0.012 0.000 0.938 124 K CB -0.224 32.186 32.500 -0.149 0.000 0.718 124 K HN 0.319 nan 8.250 nan 0.000 0.442 125 L N -0.022 121.302 121.223 0.168 0.000 2.056 125 L HA -0.158 4.173 4.340 -0.015 0.000 0.207 125 L C 2.349 179.237 176.870 0.030 0.000 1.078 125 L CA 1.033 55.894 54.840 0.036 0.000 0.749 125 L CB -0.358 41.741 42.059 0.066 0.000 0.901 125 L HN 0.114 nan 8.230 nan 0.000 0.433 126 F N 0.464 120.425 119.950 0.018 0.000 2.134 126 F HA -0.263 4.258 4.527 -0.011 0.000 0.299 126 F C 2.409 178.209 175.800 -0.000 0.000 1.097 126 F CA 1.658 59.673 58.000 0.025 0.000 1.264 126 F CB -0.131 38.934 39.000 0.109 0.000 1.001 126 F HN -0.054 nan 8.300 nan 0.000 0.479 127 M N -0.101 119.534 119.600 0.059 0.000 2.254 127 M HA -0.158 4.313 4.480 -0.015 0.000 0.265 127 M C 2.253 178.439 176.300 -0.190 0.000 1.066 127 M CA 1.385 56.618 55.300 -0.111 0.000 1.123 127 M CB -0.376 32.235 32.600 0.018 0.000 1.388 127 M HN 0.093 nan 8.290 nan 0.000 0.425 128 K N 0.726 121.041 120.400 -0.142 0.000 2.026 128 K HA -0.183 4.128 4.320 -0.015 0.000 0.208 128 K C 1.863 178.346 176.600 -0.194 0.000 1.048 128 K CA 1.371 57.565 56.287 -0.155 0.000 0.929 128 K CB -0.176 32.215 32.500 -0.182 0.000 0.713 128 K HN 0.344 nan 8.250 nan 0.000 0.439 129 N N -0.068 118.486 118.700 -0.242 0.000 2.084 129 N HA -0.122 4.609 4.740 -0.015 0.000 0.190 129 N C 1.573 176.918 175.510 -0.275 0.000 1.030 129 N CA 1.451 54.352 53.050 -0.249 0.000 0.849 129 N CB 0.030 38.359 38.487 -0.263 0.000 1.012 129 N HN 0.070 nan 8.380 nan 0.000 0.423 130 S N 0.892 116.345 115.700 -0.410 0.000 2.368 130 S HA -0.065 4.396 4.470 -0.015 0.000 0.225 130 S C 1.928 176.444 174.600 -0.141 0.000 1.030 130 S CA 0.608 58.612 58.200 -0.327 0.000 0.999 130 S CB -0.184 62.734 63.200 -0.470 0.000 0.844 130 S HN 0.199 nan 8.310 nan 0.000 0.459 131 L N 1.749 122.887 121.223 -0.141 0.000 2.131 131 L HA -0.037 4.294 4.340 -0.015 0.000 0.210 131 L C 2.639 179.471 176.870 -0.063 0.000 1.092 131 L CA 1.549 56.355 54.840 -0.056 0.000 0.759 131 L CB -1.134 40.877 42.059 -0.081 0.000 0.903 131 L HN 0.402 nan 8.230 nan 0.000 0.435 132 S N -0.725 114.914 115.700 -0.102 0.000 2.383 132 S HA -0.121 4.340 4.470 -0.015 0.000 0.227 132 S C 2.066 176.601 174.600 -0.108 0.000 1.026 132 S CA 0.987 59.126 58.200 -0.101 0.000 0.981 132 S CB -0.279 62.853 63.200 -0.114 0.000 0.818 132 S HN 0.394 nan 8.310 nan 0.000 0.472 133 I N 0.919 121.421 120.570 -0.112 0.000 2.353 133 I HA -0.072 4.089 4.170 -0.015 0.000 0.248 133 I C 2.234 178.272 176.117 -0.131 0.000 1.119 133 I CA 1.097 62.307 61.300 -0.151 0.000 1.417 133 I CB -0.323 37.625 38.000 -0.086 0.000 1.078 133 I HN 0.320 nan 8.210 nan 0.000 0.421 134 I N -0.100 120.493 120.570 0.037 0.000 2.361 134 I HA -0.286 3.875 4.170 -0.015 0.000 0.251 134 I C 2.755 178.942 176.117 0.117 0.000 1.133 134 I CA 1.085 62.490 61.300 0.175 0.000 1.413 134 I CB -0.292 37.873 38.000 0.274 0.000 1.073 134 I HN 0.196 nan 8.210 nan 0.000 0.424 135 S N 0.306 116.022 115.700 0.026 0.000 2.348 135 S HA -0.207 4.254 4.470 -0.015 0.000 0.221 135 S C 2.116 176.705 174.600 -0.017 0.000 1.033 135 S CA 2.343 60.546 58.200 0.006 0.000 1.010 135 S CB -0.331 62.847 63.200 -0.038 0.000 0.891 135 S HN 0.422 nan 8.310 nan 0.000 0.442 136 T N 0.916 115.409 114.554 -0.102 0.000 2.699 136 T HA -0.142 4.199 4.350 -0.015 0.000 0.268 136 T C 1.430 176.088 174.700 -0.070 0.000 1.036 136 T CA 2.050 64.069 62.100 -0.134 0.000 1.147 136 T CB -0.618 68.097 68.868 -0.254 0.000 0.862 136 T HN 0.671 nan 8.240 nan 0.000 0.446 137 H N 0.072 119.163 119.070 0.035 0.000 2.357 137 H HA 0.134 4.684 4.556 -0.011 0.000 0.301 137 H C 2.374 177.725 175.328 0.038 0.000 1.082 137 H CA 0.783 56.853 56.048 0.037 0.000 1.342 137 H CB -0.091 29.700 29.762 0.047 0.000 1.389 137 H HN 0.130 nan 8.280 nan 0.000 0.511 138 L N 0.420 121.748 121.223 0.176 0.000 2.017 138 L HA -0.188 4.143 4.340 -0.015 0.000 0.208 138 L C 1.828 178.746 176.870 0.079 0.000 1.073 138 L CA 0.859 55.775 54.840 0.128 0.000 0.745 138 L CB -0.115 42.037 42.059 0.155 0.000 0.894 138 L HN 0.334 nan 8.230 nan 0.000 0.432 139 L N -0.296 120.963 121.223 0.060 0.000 2.083 139 L HA -0.239 4.093 4.340 -0.015 0.000 0.209 139 L C 2.488 179.377 176.870 0.032 0.000 1.083 139 L CA 1.563 56.423 54.840 0.033 0.000 0.752 139 L CB -1.417 40.651 42.059 0.015 0.000 0.899 139 L HN 0.412 nan 8.230 nan 0.000 0.433 140 Q N -0.080 119.748 119.800 0.048 0.000 2.119 140 Q HA -0.155 4.177 4.340 -0.015 0.000 0.201 140 Q C 2.240 178.260 176.000 0.034 0.000 0.972 140 Q CA 1.354 57.185 55.803 0.047 0.000 0.847 140 Q CB -0.297 28.487 28.738 0.078 0.000 0.903 140 Q HN 0.440 nan 8.270 nan 0.000 0.433 141 L N -0.368 120.876 121.223 0.035 0.000 2.017 141 L HA -0.153 4.178 4.340 -0.015 0.000 0.208 141 L C 2.132 178.997 176.870 -0.008 0.000 1.073 141 L CA 1.431 56.274 54.840 0.005 0.000 0.745 141 L CB -0.300 41.760 42.059 0.002 0.000 0.894 141 L HN 0.345 nan 8.230 nan 0.000 0.432 142 I N -0.011 120.559 120.570 0.001 0.000 2.208 142 I HA -0.369 3.792 4.170 -0.015 0.000 0.245 142 I C 2.639 178.747 176.117 -0.014 0.000 1.097 142 I CA 1.494 62.787 61.300 -0.013 0.000 1.363 142 I CB -0.448 37.550 38.000 -0.004 0.000 1.051 142 I HN 0.315 nan 8.210 nan 0.000 0.413 143 K N 0.734 121.133 120.400 -0.001 0.000 2.097 143 K HA -0.164 4.147 4.320 -0.015 0.000 0.206 143 K C 2.043 178.643 176.600 0.001 0.000 1.049 143 K CA 1.802 58.090 56.287 0.001 0.000 0.933 143 K CB -0.058 32.447 32.500 0.009 0.000 0.717 143 K HN 0.242 nan 8.250 nan 0.000 0.442 144 T N 1.894 116.449 114.554 0.002 0.000 2.746 144 T HA -0.107 4.234 4.350 -0.015 0.000 0.267 144 T C 1.816 176.514 174.700 -0.004 0.000 1.039 144 T CA 1.308 63.411 62.100 0.004 0.000 1.142 144 T CB -0.104 68.763 68.868 -0.001 0.000 0.866 144 T HN 0.162 nan 8.240 nan 0.000 0.444 145 L N 0.565 121.773 121.223 -0.026 0.000 2.093 145 L HA -0.064 4.267 4.340 -0.015 0.000 0.208 145 L C 2.634 179.475 176.870 -0.049 0.000 1.085 145 L CA 0.778 55.588 54.840 -0.050 0.000 0.755 145 L CB -0.572 41.438 42.059 -0.082 0.000 0.904 145 L HN 0.140 nan 8.230 nan 0.000 0.435 146 V N -0.630 119.263 119.914 -0.036 0.000 2.307 146 V HA -0.202 3.909 4.120 -0.015 0.000 0.245 146 V C 2.503 178.592 176.094 -0.009 0.000 1.045 146 V CA 1.503 63.785 62.300 -0.029 0.000 1.024 146 V CB -0.448 31.362 31.823 -0.023 0.000 0.651 146 V HN 0.399 nan 8.190 nan 0.000 0.449 147 E N 0.161 120.364 120.200 0.004 0.000 2.110 147 E HA -0.228 4.113 4.350 -0.015 0.000 0.193 147 E C 2.260 178.880 176.600 0.033 0.000 0.988 147 E CA 1.213 57.625 56.400 0.019 0.000 0.804 147 E CB -0.352 29.362 29.700 0.023 0.000 0.745 147 E HN 0.545 nan 8.360 nan 0.000 0.458 148 R N 0.645 121.167 120.500 0.036 0.000 2.092 148 R HA -0.024 4.307 4.340 -0.015 0.000 0.231 148 R C 2.211 178.555 176.300 0.073 0.000 1.119 148 R CA 1.211 57.355 56.100 0.072 0.000 0.970 148 R CB -0.147 30.209 30.300 0.093 0.000 0.864 148 R HN 0.131 nan 8.270 nan 0.000 0.440 149 A N 0.782 123.612 122.820 0.016 0.000 1.908 149 A HA -0.126 4.185 4.320 -0.015 0.000 0.218 149 A C 2.360 179.967 177.584 0.039 0.000 1.181 149 A CA 1.717 53.753 52.037 -0.002 0.000 0.627 149 A CB -0.855 18.113 19.000 -0.053 0.000 0.818 149 A HN 0.534 nan 8.150 nan 0.000 0.445 150 A N -0.041 122.798 122.820 0.032 0.000 1.902 150 A HA -0.067 4.244 4.320 -0.015 0.000 0.217 150 A C 2.006 179.623 177.584 0.055 0.000 1.181 150 A CA 1.655 53.714 52.037 0.037 0.000 0.623 150 A CB -0.465 18.552 19.000 0.028 0.000 0.818 150 A HN 0.424 nan 8.150 nan 0.000 0.443 151 I N 0.016 120.627 120.570 0.067 0.000 2.252 151 I HA -0.148 4.013 4.170 -0.015 0.000 0.245 151 I C 1.471 177.647 176.117 0.098 0.000 1.102 151 I CA 1.263 62.609 61.300 0.076 0.000 1.385 151 I CB -1.437 36.611 38.000 0.080 0.000 1.064 151 I HN 0.447 nan 8.210 nan 0.000 0.414 152 E N 0.468 120.754 120.200 0.143 0.000 2.394 152 E HA 0.103 4.444 4.350 -0.015 0.000 0.191 152 E C 1.866 178.581 176.600 0.192 0.000 1.044 152 E CA -0.199 56.317 56.400 0.193 0.000 0.939 152 E CB 0.141 30.044 29.700 0.339 0.000 1.089 152 E HN 0.373 nan 8.360 nan 0.000 0.456 153 I N 1.308 121.954 120.570 0.127 0.000 2.502 153 I HA -0.283 3.878 4.170 -0.015 0.000 0.258 153 I C 0.919 177.096 176.117 0.100 0.000 1.172 153 I CA 1.320 62.682 61.300 0.103 0.000 1.430 153 I CB 0.264 38.304 38.000 0.068 0.000 1.086 153 I HN 0.033 nan 8.210 nan 0.000 0.440 154 D N 0.026 120.482 120.400 0.092 0.000 2.348 154 D HA 0.086 4.718 4.640 -0.015 0.000 0.211 154 D C 0.621 176.963 176.300 0.071 0.000 0.998 154 D CA 0.297 54.341 54.000 0.074 0.000 0.873 154 D CB 0.132 40.966 40.800 0.056 0.000 0.925 154 D HN 0.102 nan 8.370 nan 0.000 0.524 155 V N 2.110 122.079 119.914 0.092 0.000 2.572 155 V HA 0.085 4.196 4.120 -0.015 0.000 0.291 155 V C 0.632 176.767 176.094 0.068 0.000 1.039 155 V CA 0.132 62.463 62.300 0.052 0.000 1.055 155 V CB 0.950 32.793 31.823 0.033 0.000 0.969 155 V HN -0.038 nan 8.190 nan 0.000 0.482 156 I N 6.151 126.712 120.570 -0.016 0.000 2.569 156 I HA 0.695 4.856 4.170 -0.015 0.000 0.296 156 I C -0.340 175.678 176.117 -0.166 0.000 1.028 156 I CA -0.547 60.732 61.300 -0.035 0.000 1.082 156 I CB 1.825 39.821 38.000 -0.008 0.000 1.264 156 I HN 0.608 nan 8.210 nan 0.000 0.429 157 L N 4.250 125.361 121.223 -0.186 0.000 2.630 157 L HA 0.768 5.099 4.340 -0.015 0.000 0.258 157 L C -3.039 173.665 176.870 -0.277 0.000 1.072 157 L CA -2.110 52.520 54.840 -0.350 0.000 0.885 157 L CB 1.969 43.682 42.059 -0.576 0.000 1.502 157 L HN 0.144 nan 8.230 nan 0.000 0.406 158 P HA 0.260 nan 4.420 nan 0.000 0.271 158 P C -0.530 176.571 177.300 -0.332 0.000 1.216 158 P CA 0.137 63.015 63.100 -0.370 0.000 0.776 158 P CB 0.917 32.298 31.700 -0.531 0.000 0.881 159 G N 1.891 110.528 108.800 -0.271 0.000 2.367 159 G HA2 0.501 4.452 3.960 -0.015 0.000 0.314 159 G HA3 0.501 4.452 3.960 -0.015 0.000 0.314 159 G C -1.511 173.274 174.900 -0.192 0.000 1.130 159 G CA -0.181 44.872 45.100 -0.079 0.000 0.864 159 G HN 0.319 nan 8.290 nan 0.000 0.486 160 Y N 0.094 120.486 120.300 0.154 0.000 2.446 160 Y HA 0.645 5.186 4.550 -0.015 0.000 0.338 160 Y C 0.714 176.676 175.900 0.103 0.000 1.055 160 Y CA -0.688 57.509 58.100 0.161 0.000 1.101 160 Y CB 2.768 41.377 38.460 0.249 0.000 1.221 160 Y HN 0.637 nan 8.280 nan 0.000 0.460 161 T N -0.795 113.902 114.554 0.238 0.000 2.991 161 T HA 0.323 4.664 4.350 -0.015 0.000 0.303 161 T C -0.834 173.932 174.700 0.110 0.000 1.015 161 T CA -0.749 61.382 62.100 0.052 0.000 1.007 161 T CB 0.670 69.534 68.868 -0.007 0.000 1.034 161 T HN 0.906 nan 8.240 nan 0.000 0.446 162 H N 1.619 120.780 119.070 0.152 0.000 2.899 162 H HA -0.135 4.413 4.556 -0.014 0.000 0.282 162 H C 0.863 176.290 175.328 0.165 0.000 1.198 162 H CA 0.609 56.733 56.048 0.128 0.000 1.140 162 H CB -1.413 28.413 29.762 0.107 0.000 1.317 162 H HN 0.859 nan 8.280 nan 0.000 0.375 163 L N -1.060 120.329 121.223 0.276 0.000 3.839 163 L HA -0.265 4.066 4.340 -0.015 0.000 0.416 163 L C -0.009 177.128 176.870 0.444 0.000 1.195 163 L CA 1.521 56.543 54.840 0.304 0.000 0.946 163 L CB -0.450 41.716 42.059 0.177 0.000 1.891 163 L HN 0.417 nan 8.230 nan 0.000 0.963 164 Q N 0.242 120.324 119.800 0.470 0.000 2.342 164 Q HA 0.392 4.723 4.340 -0.015 0.000 0.267 164 Q C 0.038 176.205 176.000 0.278 0.000 1.038 164 Q CA -0.716 55.305 55.803 0.362 0.000 0.832 164 Q CB 1.712 30.594 28.738 0.241 0.000 1.323 164 Q HN 0.255 nan 8.270 nan 0.000 0.448 165 K N 1.123 121.579 120.400 0.093 0.000 2.430 165 K HA 0.134 4.445 4.320 -0.015 0.000 0.280 165 K C 0.418 176.965 176.600 -0.090 0.000 1.063 165 K CA 0.184 56.336 56.287 -0.224 0.000 1.071 165 K CB 0.571 32.965 32.500 -0.177 0.000 0.899 165 K HN 0.660 nan 8.250 nan 0.000 0.473 166 A N 4.018 126.767 122.820 -0.118 0.000 1.963 166 A HA -0.001 4.310 4.320 -0.015 0.000 0.211 166 A C 0.270 177.842 177.584 -0.019 0.000 1.380 166 A CA 0.649 52.678 52.037 -0.013 0.000 0.690 166 A CB 0.251 19.265 19.000 0.023 0.000 1.060 166 A HN 0.797 nan 8.150 nan 0.000 0.498 167 Q N -1.200 118.563 119.800 -0.062 0.000 2.522 167 Q HA 0.487 4.818 4.340 -0.015 0.000 0.285 167 Q C -3.257 172.710 176.000 -0.055 0.000 0.982 167 Q CA -2.139 53.652 55.803 -0.019 0.000 0.805 167 Q CB 1.525 30.282 28.738 0.031 0.000 1.457 167 Q HN 0.039 nan 8.270 nan 0.000 0.394 168 P HA 0.162 nan 4.420 nan 0.000 0.266 168 P C -0.758 176.536 177.300 -0.010 0.000 1.195 168 P CA 0.310 63.403 63.100 -0.013 0.000 0.768 168 P CB 0.257 32.032 31.700 0.124 0.000 0.838 169 I N -1.637 118.917 120.570 -0.026 0.000 3.102 169 I HA 0.574 4.735 4.170 -0.015 0.000 0.310 169 I C -0.659 175.483 176.117 0.041 0.000 1.246 169 I CA -1.672 59.627 61.300 -0.003 0.000 0.979 169 I CB 2.375 40.373 38.000 -0.004 0.000 1.267 169 I HN 0.020 nan 8.210 nan 0.000 0.451 170 R N 2.325 122.866 120.500 0.068 0.000 2.390 170 R HA 0.094 4.425 4.340 -0.015 0.000 0.291 170 R C 0.603 177.010 176.300 0.178 0.000 1.070 170 R CA -0.359 55.807 56.100 0.110 0.000 1.014 170 R CB 1.063 31.419 30.300 0.093 0.000 1.007 170 R HN 0.896 nan 8.270 nan 0.000 0.466 171 W N 3.398 124.704 121.300 0.010 0.000 2.350 171 W HA -0.208 4.444 4.660 -0.013 0.000 0.289 171 W C 0.538 177.151 176.519 0.157 0.000 1.215 171 W CA 1.429 58.807 57.345 0.056 0.000 1.236 171 W CB 0.142 29.597 29.460 -0.008 0.000 1.130 171 W HN 0.488 nan 8.180 nan 0.000 0.541 172 S N 0.613 116.350 115.700 0.061 0.000 2.423 172 S HA -0.257 4.204 4.470 -0.015 0.000 0.231 172 S C 1.534 176.082 174.600 -0.087 0.000 1.014 172 S CA 1.692 59.845 58.200 -0.080 0.000 0.965 172 S CB -0.362 62.848 63.200 0.016 0.000 0.785 172 S HN 0.320 nan 8.310 nan 0.000 0.495 173 Q N 0.927 120.719 119.800 -0.012 0.000 2.119 173 Q HA -0.054 4.277 4.340 -0.015 0.000 0.201 173 Q C 1.705 177.671 176.000 -0.056 0.000 0.972 173 Q CA 1.419 57.205 55.803 -0.028 0.000 0.847 173 Q CB -0.513 28.229 28.738 0.006 0.000 0.903 173 Q HN 0.554 nan 8.270 nan 0.000 0.433 174 F N -0.153 119.697 119.950 -0.168 0.000 2.113 174 F HA -0.104 4.415 4.527 -0.013 0.000 0.297 174 F C 1.481 177.117 175.800 -0.274 0.000 1.103 174 F CA 1.297 59.185 58.000 -0.187 0.000 1.248 174 F CB -0.215 38.726 39.000 -0.098 0.000 0.999 174 F HN 0.106 nan 8.300 nan 0.000 0.475 175 L N 0.006 120.964 121.223 -0.442 0.000 2.046 175 L HA -0.236 4.095 4.340 -0.015 0.000 0.208 175 L C 2.484 179.150 176.870 -0.340 0.000 1.077 175 L CA 1.294 55.854 54.840 -0.466 0.000 0.747 175 L CB -0.799 41.016 42.059 -0.407 0.000 0.896 175 L HN 0.241 nan 8.230 nan 0.000 0.432 176 L N -0.505 120.560 121.223 -0.264 0.000 2.201 176 L HA -0.154 4.177 4.340 -0.015 0.000 0.212 176 L C 2.850 179.573 176.870 -0.245 0.000 1.105 176 L CA 1.170 55.890 54.840 -0.199 0.000 0.775 176 L CB -0.558 41.420 42.059 -0.136 0.000 0.913 176 L HN 0.395 nan 8.230 nan 0.000 0.440 177 S N -1.395 114.093 115.700 -0.353 0.000 2.368 177 S HA -0.213 4.248 4.470 -0.015 0.000 0.225 177 S C 1.942 176.257 174.600 -0.474 0.000 1.030 177 S CA 0.912 58.865 58.200 -0.411 0.000 0.999 177 S CB -0.537 62.365 63.200 -0.497 0.000 0.844 177 S HN 0.447 nan 8.310 nan 0.000 0.459 178 H N 1.868 120.699 119.070 -0.399 0.000 2.363 178 H HA 0.250 4.796 4.556 -0.015 0.000 0.301 178 H C 2.724 177.882 175.328 -0.283 0.000 1.074 178 H CA 1.247 57.074 56.048 -0.368 0.000 1.354 178 H CB -0.922 28.585 29.762 -0.424 0.000 1.397 178 H HN 0.584 nan 8.280 nan 0.000 0.516 179 A N 0.863 123.604 122.820 -0.133 0.000 1.908 179 A HA -0.136 4.175 4.320 -0.015 0.000 0.218 179 A C 2.826 180.342 177.584 -0.114 0.000 1.181 179 A CA 1.805 53.778 52.037 -0.108 0.000 0.627 179 A CB -0.921 18.017 19.000 -0.103 0.000 0.818 179 A HN 0.212 nan 8.150 nan 0.000 0.445 180 V N -0.237 119.590 119.914 -0.144 0.000 2.343 180 V HA -0.243 3.868 4.120 -0.015 0.000 0.247 180 V C 3.041 179.043 176.094 -0.153 0.000 1.051 180 V CA 1.934 64.157 62.300 -0.128 0.000 1.036 180 V CB -1.246 30.497 31.823 -0.134 0.000 0.654 180 V HN 0.633 nan 8.190 nan 0.000 0.451 181 A N -0.158 122.506 122.820 -0.260 0.000 1.877 181 A HA -0.144 4.167 4.320 -0.015 0.000 0.216 181 A C 2.183 179.599 177.584 -0.280 0.000 1.186 181 A CA 1.709 53.481 52.037 -0.441 0.000 0.620 181 A CB -0.572 17.879 19.000 -0.915 0.000 0.822 181 A HN 0.503 nan 8.150 nan 0.000 0.443 182 L N -0.737 120.384 121.223 -0.169 0.000 2.191 182 L HA -0.146 4.185 4.340 -0.015 0.000 0.212 182 L C 2.616 179.512 176.870 0.043 0.000 1.103 182 L CA 1.503 56.344 54.840 0.002 0.000 0.769 182 L CB -0.682 41.374 42.059 -0.006 0.000 0.908 182 L HN 0.331 nan 8.230 nan 0.000 0.438 183 T N -0.822 113.731 114.554 -0.002 0.000 2.904 183 T HA -0.100 4.241 4.350 -0.015 0.000 0.267 183 T C 2.028 176.753 174.700 0.041 0.000 1.059 183 T CA 0.958 63.066 62.100 0.014 0.000 1.137 183 T CB -0.035 68.825 68.868 -0.015 0.000 0.879 183 T HN 0.290 nan 8.240 nan 0.000 0.467 184 R N 0.853 121.379 120.500 0.045 0.000 2.148 184 R HA -0.030 4.301 4.340 -0.015 0.000 0.223 184 R C 1.903 178.289 176.300 0.143 0.000 1.088 184 R CA 1.064 57.211 56.100 0.078 0.000 0.985 184 R CB -0.123 30.224 30.300 0.079 0.000 0.880 184 R HN 0.372 nan 8.270 nan 0.000 0.451 185 D N -0.084 120.434 120.400 0.197 0.000 2.117 185 D HA -0.115 4.516 4.640 -0.015 0.000 0.198 185 D C 1.807 178.298 176.300 0.319 0.000 0.982 185 D CA 1.138 55.320 54.000 0.304 0.000 0.828 185 D CB -0.216 40.758 40.800 0.290 0.000 0.967 185 D HN 0.007 nan 8.370 nan 0.000 0.464 186 S N 0.313 116.128 115.700 0.192 0.000 2.368 186 S HA -0.208 4.253 4.470 -0.015 0.000 0.225 186 S C 1.850 176.473 174.600 0.038 0.000 1.030 186 S CA 1.427 59.690 58.200 0.105 0.000 0.999 186 S CB -0.062 63.179 63.200 0.068 0.000 0.844 186 S HN 0.229 nan 8.310 nan 0.000 0.459 187 E N 0.197 120.428 120.200 0.051 0.000 2.077 187 E HA -0.145 4.196 4.350 -0.015 0.000 0.193 187 E C 2.406 179.017 176.600 0.017 0.000 0.989 187 E CA 0.918 57.333 56.400 0.026 0.000 0.800 187 E CB -0.036 29.685 29.700 0.034 0.000 0.746 187 E HN 0.450 nan 8.360 nan 0.000 0.452 188 R N 0.244 120.779 120.500 0.058 0.000 2.075 188 R HA -0.101 4.230 4.340 -0.015 0.000 0.232 188 R C 2.653 178.895 176.300 -0.097 0.000 1.126 188 R CA 1.097 57.229 56.100 0.052 0.000 0.963 188 R CB -0.399 30.012 30.300 0.185 0.000 0.858 188 R HN 0.290 nan 8.270 nan 0.000 0.435 189 L N 0.243 121.291 121.223 -0.291 0.000 2.042 189 L HA -0.143 4.188 4.340 -0.015 0.000 0.210 189 L C 2.171 178.884 176.870 -0.262 0.000 1.076 189 L CA 1.879 56.349 54.840 -0.615 0.000 0.749 189 L CB -0.631 41.030 42.059 -0.663 0.000 0.893 189 L HN 0.289 nan 8.230 nan 0.000 0.432 190 G N -0.963 107.753 108.800 -0.141 0.000 2.422 190 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.218 190 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.218 190 G C 1.321 176.190 174.900 -0.051 0.000 1.146 190 G CA 0.810 45.863 45.100 -0.079 0.000 0.769 190 G HN 0.495 nan 8.290 nan 0.000 0.547 191 E N -0.217 119.961 120.200 -0.037 0.000 2.072 191 E HA -0.058 4.283 4.350 -0.015 0.000 0.191 191 E C 2.738 179.340 176.600 0.003 0.000 0.985 191 E CA 0.840 57.236 56.400 -0.007 0.000 0.801 191 E CB -0.071 29.635 29.700 0.011 0.000 0.750 191 E HN 0.278 nan 8.360 nan 0.000 0.452 192 V N 1.543 121.450 119.914 -0.011 0.000 2.343 192 V HA -0.270 3.841 4.120 -0.015 0.000 0.247 192 V C 2.336 178.451 176.094 0.035 0.000 1.051 192 V CA 1.826 64.147 62.300 0.035 0.000 1.036 192 V CB -0.405 31.442 31.823 0.040 0.000 0.654 192 V HN 0.204 nan 8.190 nan 0.000 0.451 193 K N -0.140 120.249 120.400 -0.018 0.000 2.147 193 K HA -0.206 4.105 4.320 -0.015 0.000 0.205 193 K C 2.269 178.868 176.600 -0.001 0.000 1.049 193 K CA 1.143 57.418 56.287 -0.019 0.000 0.936 193 K CB -0.033 32.431 32.500 -0.059 0.000 0.722 193 K HN 0.261 nan 8.250 nan 0.000 0.446 194 K N 0.723 121.124 120.400 0.002 0.000 2.009 194 K HA -0.145 4.166 4.320 -0.015 0.000 0.210 194 K C 2.184 178.801 176.600 0.028 0.000 1.049 194 K CA 1.494 57.787 56.287 0.011 0.000 0.929 194 K CB -0.219 32.287 32.500 0.009 0.000 0.714 194 K HN 0.225 nan 8.250 nan 0.000 0.440 195 R N 0.240 120.765 120.500 0.040 0.000 2.189 195 R HA 0.069 4.400 4.340 -0.015 0.000 0.218 195 R C 2.374 178.700 176.300 0.042 0.000 1.074 195 R CA 0.566 56.696 56.100 0.050 0.000 0.991 195 R CB -0.110 30.235 30.300 0.075 0.000 0.883 195 R HN 0.174 nan 8.270 nan 0.000 0.457 196 I N 0.694 121.294 120.570 0.050 0.000 2.500 196 I HA -0.185 3.976 4.170 -0.015 0.000 0.252 196 I C 1.205 177.353 176.117 0.051 0.000 1.142 196 I CA 0.633 61.936 61.300 0.005 0.000 1.451 196 I CB -0.054 37.971 38.000 0.043 0.000 1.093 196 I HN 0.057 nan 8.210 nan 0.000 0.430 197 N N 1.070 119.823 118.700 0.088 0.000 2.542 197 N HA 0.020 4.751 4.740 -0.015 0.000 0.234 197 N C -0.878 174.805 175.510 0.288 0.000 1.257 197 N CA 0.229 53.392 53.050 0.189 0.000 0.883 197 N CB -0.166 38.355 38.487 0.058 0.000 1.197 197 N HN -0.079 nan 8.380 nan 0.000 0.488 198 V N 1.536 121.547 119.914 0.162 0.000 2.487 198 V HA 0.294 4.405 4.120 -0.015 0.000 0.298 198 V C -0.037 175.807 176.094 -0.417 0.000 1.028 198 V CA -1.180 61.096 62.300 -0.039 0.000 0.860 198 V CB 1.754 33.537 31.823 -0.067 0.000 0.991 198 V HN 0.117 nan 8.190 nan 0.000 0.427 199 L N 9.177 130.011 121.223 -0.649 0.000 2.477 199 L HA 0.372 4.703 4.340 -0.015 0.000 0.272 199 L C -1.467 175.084 176.870 -0.531 0.000 1.157 199 L CA -0.224 54.007 54.840 -1.016 0.000 0.889 199 L CB 1.024 42.688 42.059 -0.659 0.000 1.158 199 L HN 0.449 nan 8.230 nan 0.000 0.473 200 P HA 0.027 nan 4.420 nan 0.000 0.260 200 P C 0.434 177.602 177.300 -0.220 0.000 1.222 200 P CA -0.061 62.870 63.100 -0.282 0.000 0.843 200 P CB 0.410 31.958 31.700 -0.252 0.000 1.159 201 L N 0.914 121.988 121.223 -0.248 0.000 2.525 201 L HA 0.232 4.563 4.340 -0.015 0.000 0.278 201 L C 1.140 177.945 176.870 -0.108 0.000 1.218 201 L CA 1.599 56.337 54.840 -0.169 0.000 0.878 201 L CB -0.401 41.585 42.059 -0.122 0.000 1.127 201 L HN 0.380 nan 8.230 nan 0.000 0.492 202 G N 2.262 111.009 108.800 -0.088 0.000 2.144 202 G HA2 -0.243 3.708 3.960 -0.015 0.000 0.218 202 G HA3 -0.243 3.708 3.960 -0.015 0.000 0.218 202 G C 0.651 175.524 174.900 -0.046 0.000 0.988 202 G CA 0.270 45.357 45.100 -0.023 0.000 0.659 202 G HN 0.656 nan 8.290 nan 0.000 0.522 203 S N -0.049 115.605 115.700 -0.077 0.000 2.517 203 S HA 0.468 4.929 4.470 -0.015 0.000 0.214 203 S C 1.915 176.479 174.600 -0.060 0.000 0.991 203 S CA 1.232 59.394 58.200 -0.062 0.000 0.906 203 S CB 0.281 63.441 63.200 -0.066 0.000 0.789 203 S HN 2.223 nan 8.310 nan 0.000 0.513 204 G N 1.793 110.542 108.800 -0.086 0.000 2.569 204 G HA2 -0.214 3.737 3.960 -0.015 0.000 0.259 204 G HA3 -0.214 3.737 3.960 -0.015 0.000 0.259 204 G C 0.913 175.761 174.900 -0.086 0.000 1.263 204 G CA -0.010 45.038 45.100 -0.087 0.000 0.928 204 G HN 0.661 nan 8.290 nan 0.000 0.572 205 A N -1.017 121.764 122.820 -0.064 0.000 1.930 205 A HA 0.419 4.730 4.320 -0.015 0.000 0.217 205 A C 2.208 179.772 177.584 -0.034 0.000 1.175 205 A CA 3.433 55.432 52.037 -0.064 0.000 0.627 205 A CB -0.365 18.610 19.000 -0.043 0.000 0.815 205 A HN 2.223 nan 8.150 nan 0.000 0.443 206 L N -7.393 113.819 121.223 -0.018 0.000 4.993 206 L HA 0.409 4.741 4.340 -0.015 0.000 0.513 206 L C 1.298 178.167 176.870 -0.001 0.000 0.786 206 L CA 0.613 55.454 54.840 0.001 0.000 2.129 206 L CB -0.435 41.637 42.059 0.021 0.000 2.129 206 L HN 0.052 nan 8.230 nan 0.000 0.597 207 A N 0.902 123.718 122.820 -0.006 0.000 2.348 207 A HA 0.773 5.084 4.320 -0.015 0.000 0.224 207 A C 1.136 178.715 177.584 -0.008 0.000 1.227 207 A CA 0.692 52.727 52.037 -0.004 0.000 0.885 207 A CB -0.057 18.942 19.000 -0.001 0.000 0.933 207 A HN 1.257 nan 8.150 nan 0.000 0.506 208 G N -0.378 108.413 108.800 -0.015 0.000 2.384 208 G HA2 -0.017 3.934 3.960 -0.015 0.000 0.668 208 G HA3 -0.017 3.934 3.960 -0.015 0.000 0.668 208 G C -0.736 174.156 174.900 -0.013 0.000 1.280 208 G CA -0.367 44.723 45.100 -0.017 0.000 0.992 208 G HN 0.624 nan 8.290 nan 0.000 0.512 209 N N 1.115 119.813 118.700 -0.004 0.000 2.444 209 N HA 0.616 5.347 4.740 -0.015 0.000 0.271 209 N C -0.342 175.177 175.510 0.016 0.000 1.069 209 N CA -1.153 51.907 53.050 0.016 0.000 0.965 209 N CB 1.484 39.999 38.487 0.045 0.000 1.092 209 N HN 0.365 nan 8.380 nan 0.000 0.476 210 P HA 0.044 nan 4.420 nan 0.000 0.249 210 P C 0.166 177.474 177.300 0.013 0.000 1.229 210 P CA 0.626 63.734 63.100 0.014 0.000 0.788 210 P CB 0.342 32.050 31.700 0.014 0.000 1.072 211 L N -0.359 120.874 121.223 0.017 0.000 2.741 211 L HA 0.222 4.553 4.340 -0.015 0.000 0.237 211 L C 0.204 177.069 176.870 -0.009 0.000 1.178 211 L CA -0.070 54.772 54.840 0.003 0.000 0.973 211 L CB -0.892 41.168 42.059 0.001 0.000 1.255 211 L HN -0.045 nan 8.230 nan 0.000 0.498 212 D N 0.891 121.288 120.400 -0.005 0.000 2.723 212 D HA -0.243 4.388 4.640 -0.015 0.000 0.236 212 D C 0.250 176.537 176.300 -0.021 0.000 1.138 212 D CA 0.241 54.234 54.000 -0.011 0.000 0.676 212 D CB -0.547 40.245 40.800 -0.013 0.000 1.069 212 D HN 0.206 nan 8.370 nan 0.000 0.430 213 I N 0.660 121.219 120.570 -0.019 0.000 2.948 213 I HA 0.034 4.196 4.170 -0.015 0.000 0.290 213 I C 0.500 176.599 176.117 -0.029 0.000 1.226 213 I CA 0.292 61.567 61.300 -0.042 0.000 1.413 213 I CB 0.587 38.581 38.000 -0.010 0.000 1.352 213 I HN 0.101 nan 8.210 nan 0.000 0.597 214 D N 6.441 126.816 120.400 -0.042 0.000 2.453 214 D HA 0.130 4.761 4.640 -0.015 0.000 0.223 214 D C 1.071 177.363 176.300 -0.013 0.000 1.183 214 D CA 0.009 53.993 54.000 -0.026 0.000 0.933 214 D CB 0.363 41.145 40.800 -0.031 0.000 1.038 214 D HN 0.464 nan 8.370 nan 0.000 0.513 215 R N 2.005 122.501 120.500 -0.007 0.000 2.120 215 R HA -0.179 4.152 4.340 -0.015 0.000 0.234 215 R C 1.543 177.842 176.300 -0.002 0.000 1.123 215 R CA 0.968 57.065 56.100 -0.005 0.000 0.975 215 R CB 0.074 30.364 30.300 -0.017 0.000 0.866 215 R HN 0.332 nan 8.270 nan 0.000 0.446 216 E N 1.442 121.641 120.200 -0.002 0.000 2.110 216 E HA -0.187 4.154 4.350 -0.015 0.000 0.193 216 E C 1.896 178.504 176.600 0.014 0.000 0.988 216 E CA 1.279 57.683 56.400 0.005 0.000 0.804 216 E CB -0.157 29.544 29.700 0.001 0.000 0.745 216 E HN 0.255 nan 8.360 nan 0.000 0.458 217 M N -0.436 119.168 119.600 0.007 0.000 2.175 217 M HA -0.105 4.367 4.480 -0.015 0.000 0.264 217 M C 1.771 178.087 176.300 0.026 0.000 1.063 217 M CA 1.311 56.616 55.300 0.008 0.000 1.119 217 M CB -0.019 32.576 32.600 -0.009 0.000 1.377 217 M HN 0.218 nan 8.290 nan 0.000 0.415 218 L N -0.459 120.784 121.223 0.033 0.000 2.027 218 L HA -0.207 4.124 4.340 -0.015 0.000 0.206 218 L C 2.777 179.709 176.870 0.103 0.000 1.074 218 L CA 1.409 56.288 54.840 0.066 0.000 0.745 218 L CB -0.896 41.201 42.059 0.063 0.000 0.898 218 L HN 0.381 nan 8.230 nan 0.000 0.433 219 R N -0.092 120.459 120.500 0.086 0.000 2.094 219 R HA -0.233 4.098 4.340 -0.015 0.000 0.239 219 R C 2.579 178.961 176.300 0.137 0.000 1.137 219 R CA 2.179 58.364 56.100 0.143 0.000 0.943 219 R CB -0.421 29.927 30.300 0.080 0.000 0.850 219 R HN 0.248 nan 8.270 nan 0.000 0.433 220 S N 0.214 115.958 115.700 0.073 0.000 2.353 220 S HA -0.164 4.297 4.470 -0.015 0.000 0.222 220 S C 1.780 176.404 174.600 0.040 0.000 1.035 220 S CA 1.479 59.706 58.200 0.045 0.000 1.025 220 S CB -0.224 62.992 63.200 0.026 0.000 0.902 220 S HN 0.382 nan 8.310 nan 0.000 0.440 221 E N 0.812 121.041 120.200 0.048 0.000 2.085 221 E HA -0.100 4.241 4.350 -0.015 0.000 0.194 221 E C 2.029 178.654 176.600 0.041 0.000 0.994 221 E CA 1.121 57.545 56.400 0.041 0.000 0.801 221 E CB -0.404 29.325 29.700 0.048 0.000 0.743 221 E HN 0.556 nan 8.360 nan 0.000 0.453 222 L N -0.004 121.271 121.223 0.086 0.000 2.558 222 L HA 0.044 4.375 4.340 -0.015 0.000 0.225 222 L C 0.212 177.012 176.870 -0.117 0.000 1.128 222 L CA 0.180 55.052 54.840 0.054 0.000 0.868 222 L CB -0.135 42.091 42.059 0.277 0.000 1.006 222 L HN 0.073 nan 8.230 nan 0.000 0.454 223 E N -0.759 119.412 120.200 -0.047 0.000 2.553 223 E HA -0.213 4.128 4.350 -0.015 0.000 0.264 223 E C -0.299 176.188 176.600 -0.188 0.000 1.068 223 E CA 0.064 56.399 56.400 -0.108 0.000 0.774 223 E CB -1.443 28.169 29.700 -0.145 0.000 1.349 223 E HN 0.245 nan 8.360 nan 0.000 0.404 224 F N -0.399 119.532 119.950 -0.032 0.000 2.370 224 F HA 0.419 4.938 4.527 -0.014 0.000 0.324 224 F C 1.618 177.398 175.800 -0.034 0.000 1.116 224 F CA 0.284 58.260 58.000 -0.040 0.000 1.123 224 F CB 0.759 39.732 39.000 -0.045 0.000 1.238 224 F HN 0.054 nan 8.300 nan 0.000 0.536 225 A N 0.765 123.686 122.820 0.169 0.000 1.970 225 A HA 0.174 4.486 4.320 -0.015 0.000 0.216 225 A C 0.671 178.298 177.584 0.072 0.000 1.170 225 A CA 1.317 53.403 52.037 0.082 0.000 0.645 225 A CB -0.430 18.600 19.000 0.050 0.000 0.816 225 A HN 0.677 nan 8.150 nan 0.000 0.447 226 S N -1.841 113.909 115.700 0.082 0.000 2.757 226 S HA 0.656 5.117 4.470 -0.015 0.000 0.285 226 S C -0.641 173.954 174.600 -0.009 0.000 1.196 226 S CA -0.231 57.988 58.200 0.031 0.000 0.856 226 S CB 0.443 63.651 63.200 0.013 0.000 1.212 226 S HN 0.942 nan 8.310 nan 0.000 0.516 227 I N -0.376 120.171 120.570 -0.038 0.000 2.846 227 I HA 0.771 4.932 4.170 -0.015 0.000 0.307 227 I C -0.056 176.010 176.117 -0.084 0.000 1.053 227 I CA -0.924 60.323 61.300 -0.088 0.000 1.050 227 I CB 2.183 40.142 38.000 -0.069 0.000 1.239 227 I HN 0.834 nan 8.210 nan 0.000 0.439 228 S N 4.000 119.632 115.700 -0.114 0.000 2.560 228 S HA 0.258 4.719 4.470 -0.015 0.000 0.284 228 S C 0.735 175.303 174.600 -0.054 0.000 1.327 228 S CA -0.620 57.529 58.200 -0.086 0.000 1.055 228 S CB 0.966 64.104 63.200 -0.104 0.000 0.868 228 S HN 0.702 nan 8.310 nan 0.000 0.506 229 L N 1.282 122.484 121.223 -0.035 0.000 2.341 229 L HA 0.222 4.553 4.340 -0.015 0.000 0.214 229 L C 0.971 177.830 176.870 -0.018 0.000 1.115 229 L CA 0.485 55.311 54.840 -0.023 0.000 0.820 229 L CB -0.569 41.482 42.059 -0.014 0.000 0.944 229 L HN 0.785 nan 8.230 nan 0.000 0.452 230 N N -1.313 117.376 118.700 -0.019 0.000 2.397 230 N HA 0.076 4.807 4.740 -0.015 0.000 0.291 230 N C 0.851 176.352 175.510 -0.014 0.000 1.065 230 N CA 0.089 53.132 53.050 -0.012 0.000 0.884 230 N CB 1.424 39.908 38.487 -0.004 0.000 1.551 230 N HN -0.038 nan 8.380 nan 0.000 0.487 231 S N 3.506 119.197 115.700 -0.015 0.000 2.359 231 S HA -0.253 4.208 4.470 -0.015 0.000 0.224 231 S C 1.676 176.273 174.600 -0.005 0.000 1.035 231 S CA 1.067 59.256 58.200 -0.017 0.000 1.018 231 S CB -0.374 62.816 63.200 -0.016 0.000 0.876 231 S HN 0.669 nan 8.310 nan 0.000 0.448 232 M N 1.738 121.341 119.600 0.004 0.000 2.067 232 M HA -0.090 4.381 4.480 -0.015 0.000 0.260 232 M C 2.339 178.654 176.300 0.025 0.000 1.069 232 M CA 2.127 57.438 55.300 0.017 0.000 1.117 232 M CB -0.789 31.821 32.600 0.016 0.000 1.334 232 M HN 0.394 nan 8.290 nan 0.000 0.407 233 D N 0.550 120.961 120.400 0.019 0.000 2.092 233 D HA -0.169 4.462 4.640 -0.015 0.000 0.193 233 D C 1.874 178.195 176.300 0.035 0.000 0.994 233 D CA 1.988 56.004 54.000 0.026 0.000 0.828 233 D CB 0.019 40.830 40.800 0.019 0.000 0.963 233 D HN 0.294 nan 8.370 nan 0.000 0.450 234 A N -0.150 122.678 122.820 0.013 0.000 2.024 234 A HA -0.105 4.206 4.320 -0.015 0.000 0.220 234 A C 2.147 179.745 177.584 0.022 0.000 1.164 234 A CA 1.006 53.042 52.037 -0.001 0.000 0.643 234 A CB -0.494 18.479 19.000 -0.046 0.000 0.806 234 A HN 0.384 nan 8.150 nan 0.000 0.451 235 I N -0.123 120.469 120.570 0.036 0.000 2.585 235 I HA -0.064 4.097 4.170 -0.015 0.000 0.254 235 I C 2.321 178.518 176.117 0.133 0.000 1.129 235 I CA 1.819 63.159 61.300 0.066 0.000 1.455 235 I CB -0.801 37.228 38.000 0.049 0.000 1.111 235 I HN 0.453 nan 8.210 nan 0.000 0.433 236 S N 0.069 115.832 115.700 0.106 0.000 2.502 236 S HA 0.059 4.520 4.470 -0.015 0.000 0.215 236 S C 0.637 175.280 174.600 0.073 0.000 1.009 236 S CA -0.464 57.793 58.200 0.095 0.000 0.908 236 S CB -0.291 62.944 63.200 0.059 0.000 0.801 236 S HN 0.470 nan 8.310 nan 0.000 0.505 237 E N 1.656 121.911 120.200 0.091 0.000 2.383 237 E HA 0.356 4.697 4.350 -0.015 0.000 0.264 237 E C 0.187 176.862 176.600 0.125 0.000 1.050 237 E CA -0.551 55.903 56.400 0.090 0.000 0.896 237 E CB 0.434 30.195 29.700 0.101 0.000 0.982 237 E HN -0.067 nan 8.360 nan 0.000 0.424 238 R N 2.468 122.977 120.500 0.014 0.000 2.668 238 R HA 0.129 4.460 4.340 -0.015 0.000 0.435 238 R C -0.419 175.751 176.300 -0.217 0.000 1.059 238 R CA -0.220 55.769 56.100 -0.185 0.000 1.073 238 R CB -0.003 30.170 30.300 -0.211 0.000 1.401 238 R HN 0.635 nan 8.270 nan 0.000 0.590 239 D N 0.731 121.130 120.400 -0.001 0.000 2.116 239 D HA -0.198 4.433 4.640 -0.015 0.000 0.193 239 D C 1.622 177.963 176.300 0.067 0.000 0.998 239 D CA 1.504 55.532 54.000 0.048 0.000 0.836 239 D CB -0.202 40.670 40.800 0.120 0.000 0.951 239 D HN 0.365 nan 8.370 nan 0.000 0.449 240 F N -0.371 119.617 119.950 0.064 0.000 2.216 240 F HA -0.110 4.409 4.527 -0.013 0.000 0.300 240 F C 2.016 177.900 175.800 0.139 0.000 1.085 240 F CA 0.519 58.572 58.000 0.089 0.000 1.326 240 F CB -0.906 38.133 39.000 0.065 0.000 1.027 240 F HN -0.159 nan 8.300 nan 0.000 0.497 241 V N 0.630 120.157 119.914 -0.646 0.000 2.323 241 V HA -0.211 3.900 4.120 -0.015 0.000 0.244 241 V C 2.567 178.643 176.094 -0.029 0.000 1.041 241 V CA 1.531 63.625 62.300 -0.343 0.000 1.025 241 V CB -0.552 30.963 31.823 -0.513 0.000 0.656 241 V HN 0.357 nan 8.190 nan 0.000 0.451 242 V N 1.378 121.244 119.914 -0.079 0.000 2.255 242 V HA -0.301 3.810 4.120 -0.015 0.000 0.247 242 V C 2.583 178.706 176.094 0.049 0.000 1.051 242 V CA 2.528 64.818 62.300 -0.017 0.000 1.018 242 V CB -0.856 30.950 31.823 -0.029 0.000 0.641 242 V HN 0.863 nan 8.190 nan 0.000 0.445 243 E N -0.192 120.064 120.200 0.093 0.000 2.204 243 E HA -0.250 4.091 4.350 -0.015 0.000 0.194 243 E C 2.176 178.902 176.600 0.209 0.000 0.989 243 E CA 1.423 57.901 56.400 0.130 0.000 0.824 243 E CB -0.522 29.256 29.700 0.130 0.000 0.756 243 E HN 0.563 nan 8.360 nan 0.000 0.477 244 F N 2.474 122.504 119.950 0.133 0.000 2.102 244 F HA -0.077 4.440 4.527 -0.016 0.000 0.298 244 F C 1.893 177.842 175.800 0.249 0.000 1.105 244 F CA 1.336 59.470 58.000 0.224 0.000 1.239 244 F CB -0.258 38.848 39.000 0.177 0.000 0.991 244 F HN -0.077 nan 8.300 nan 0.000 0.474 245 L N -0.417 120.758 121.223 -0.080 0.000 2.083 245 L HA -0.214 4.117 4.340 -0.015 0.000 0.209 245 L C 2.519 179.293 176.870 -0.161 0.000 1.083 245 L CA 1.399 56.111 54.840 -0.213 0.000 0.752 245 L CB -0.987 41.028 42.059 -0.073 0.000 0.899 245 L HN 0.135 nan 8.230 nan 0.000 0.433 246 S N 0.052 115.724 115.700 -0.047 0.000 2.368 246 S HA -0.188 4.273 4.470 -0.015 0.000 0.224 246 S C 1.770 176.334 174.600 -0.061 0.000 1.029 246 S CA 1.414 59.598 58.200 -0.027 0.000 0.988 246 S CB -0.403 62.813 63.200 0.027 0.000 0.838 246 S HN 0.469 nan 8.310 nan 0.000 0.462 247 F N 2.899 122.775 119.950 -0.124 0.000 2.134 247 F HA -0.045 4.478 4.527 -0.007 0.000 0.299 247 F C 2.235 177.930 175.800 -0.176 0.000 1.097 247 F CA 1.043 58.974 58.000 -0.115 0.000 1.264 247 F CB -0.889 38.071 39.000 -0.067 0.000 1.001 247 F HN 0.152 nan 8.300 nan 0.000 0.479 248 A N 0.000 122.269 122.820 -0.919 0.000 1.902 248 A HA -0.121 4.190 4.320 -0.015 0.000 0.217 248 A C 2.189 179.432 177.584 -0.569 0.000 1.181 248 A CA 2.176 53.625 52.037 -0.981 0.000 0.623 248 A CB -1.475 17.069 19.000 -0.760 0.000 0.818 248 A HN 0.490 nan 8.150 nan 0.000 0.443 249 T N 0.069 114.404 114.554 -0.364 0.000 2.777 249 T HA -0.048 4.294 4.350 -0.015 0.000 0.266 249 T C 1.830 176.373 174.700 -0.262 0.000 1.040 249 T CA 1.202 63.175 62.100 -0.212 0.000 1.141 249 T CB -0.300 68.536 68.868 -0.054 0.000 0.868 249 T HN 0.336 nan 8.240 nan 0.000 0.444 250 L N 0.716 121.758 121.223 -0.302 0.000 2.093 250 L HA -0.037 4.294 4.340 -0.015 0.000 0.208 250 L C 2.344 178.898 176.870 -0.528 0.000 1.085 250 L CA 0.933 55.546 54.840 -0.379 0.000 0.755 250 L CB -0.297 41.582 42.059 -0.300 0.000 0.904 250 L HN 0.253 nan 8.230 nan 0.000 0.435 251 L N -0.399 120.545 121.223 -0.465 0.000 2.017 251 L HA -0.238 4.094 4.340 -0.015 0.000 0.208 251 L C 2.388 179.105 176.870 -0.255 0.000 1.073 251 L CA 1.900 56.528 54.840 -0.353 0.000 0.745 251 L CB -0.505 41.246 42.059 -0.512 0.000 0.894 251 L HN 0.185 nan 8.230 nan 0.000 0.432 252 M N -0.729 118.710 119.600 -0.269 0.000 2.296 252 M HA -0.139 4.332 4.480 -0.015 0.000 0.265 252 M C 2.247 178.455 176.300 -0.154 0.000 1.064 252 M CA 1.131 56.325 55.300 -0.176 0.000 1.109 252 M CB -1.018 31.491 32.600 -0.152 0.000 1.396 252 M HN 0.271 nan 8.290 nan 0.000 0.430 253 I N -0.513 119.929 120.570 -0.213 0.000 2.179 253 I HA -0.281 3.880 4.170 -0.015 0.000 0.242 253 I C 2.287 178.352 176.117 -0.087 0.000 1.088 253 I CA 1.639 62.830 61.300 -0.182 0.000 1.357 253 I CB -1.496 36.353 38.000 -0.253 0.000 1.051 253 I HN 0.406 nan 8.210 nan 0.000 0.409 254 H N 0.342 119.359 119.070 -0.088 0.000 2.319 254 H HA -0.127 4.420 4.556 -0.016 0.000 0.299 254 H C 2.383 177.660 175.328 -0.086 0.000 1.092 254 H CA 0.972 56.983 56.048 -0.061 0.000 1.302 254 H CB 0.002 29.732 29.762 -0.054 0.000 1.373 254 H HN 0.216 nan 8.280 nan 0.000 0.497 255 L N 0.468 121.700 121.223 0.015 0.000 2.141 255 L HA -0.161 4.170 4.340 -0.015 0.000 0.209 255 L C 2.710 179.528 176.870 -0.087 0.000 1.094 255 L CA 1.160 55.960 54.840 -0.067 0.000 0.763 255 L CB -0.398 41.615 42.059 -0.076 0.000 0.908 255 L HN 0.383 nan 8.230 nan 0.000 0.437 256 S N -0.229 115.429 115.700 -0.070 0.000 2.406 256 S HA -0.225 4.237 4.470 -0.015 0.000 0.228 256 S C 1.987 176.546 174.600 -0.068 0.000 1.020 256 S CA 1.101 59.258 58.200 -0.073 0.000 0.965 256 S CB -0.166 62.990 63.200 -0.073 0.000 0.798 256 S HN 0.412 nan 8.310 nan 0.000 0.488 257 K N 0.775 121.150 120.400 -0.042 0.000 2.031 257 K HA 0.086 4.397 4.320 -0.015 0.000 0.205 257 K C 2.406 178.969 176.600 -0.061 0.000 1.049 257 K CA 1.115 57.396 56.287 -0.011 0.000 0.939 257 K CB -0.314 32.228 32.500 0.069 0.000 0.717 257 K HN 0.446 nan 8.250 nan 0.000 0.438 258 M N 0.507 119.985 119.600 -0.203 0.000 2.117 258 M HA -0.141 4.330 4.480 -0.015 0.000 0.262 258 M C 2.036 178.179 176.300 -0.262 0.000 1.065 258 M CA 1.741 56.727 55.300 -0.525 0.000 1.114 258 M CB -0.135 32.009 32.600 -0.760 0.000 1.361 258 M HN 0.307 nan 8.290 nan 0.000 0.408 259 A N 0.113 122.824 122.820 -0.180 0.000 1.883 259 A HA -0.261 4.050 4.320 -0.015 0.000 0.217 259 A C 1.831 179.336 177.584 -0.130 0.000 1.186 259 A CA 2.238 54.197 52.037 -0.130 0.000 0.624 259 A CB -0.955 17.985 19.000 -0.100 0.000 0.822 259 A HN 0.652 nan 8.150 nan 0.000 0.444 260 E N 0.377 120.501 120.200 -0.126 0.000 2.058 260 E HA -0.223 4.118 4.350 -0.015 0.000 0.194 260 E C 1.484 177.950 176.600 -0.224 0.000 0.997 260 E CA 1.856 58.171 56.400 -0.141 0.000 0.801 260 E CB -0.250 29.388 29.700 -0.104 0.000 0.746 260 E HN 0.558 nan 8.360 nan 0.000 0.450 261 D N -0.292 119.968 120.400 -0.233 0.000 2.092 261 D HA -0.152 4.479 4.640 -0.015 0.000 0.193 261 D C 1.855 177.754 176.300 -0.668 0.000 0.994 261 D CA 0.900 54.613 54.000 -0.479 0.000 0.828 261 D CB -0.258 40.460 40.800 -0.136 0.000 0.963 261 D HN 0.194 nan 8.370 nan 0.000 0.450 262 L N 0.763 121.817 121.223 -0.282 0.000 2.131 262 L HA -0.062 4.269 4.340 -0.015 0.000 0.210 262 L C 2.396 179.205 176.870 -0.101 0.000 1.092 262 L CA 0.902 55.678 54.840 -0.106 0.000 0.759 262 L CB -0.712 41.347 42.059 0.001 0.000 0.903 262 L HN 0.075 nan 8.230 nan 0.000 0.435 263 I N -1.198 119.283 120.570 -0.149 0.000 2.252 263 I HA -0.306 3.855 4.170 -0.015 0.000 0.245 263 I C 2.300 178.307 176.117 -0.184 0.000 1.102 263 I CA 1.208 62.434 61.300 -0.124 0.000 1.385 263 I CB -0.109 37.821 38.000 -0.115 0.000 1.064 263 I HN 0.148 nan 8.210 nan 0.000 0.414 264 I N -0.487 119.893 120.570 -0.318 0.000 2.252 264 I HA -0.288 3.873 4.170 -0.015 0.000 0.245 264 I C 2.173 177.976 176.117 -0.524 0.000 1.102 264 I CA 1.117 62.109 61.300 -0.513 0.000 1.385 264 I CB -0.359 37.217 38.000 -0.707 0.000 1.064 264 I HN 0.178 nan 8.210 nan 0.000 0.414 265 Y N 0.571 120.620 120.300 -0.418 0.000 2.497 265 Y HA -0.128 4.413 4.550 -0.015 0.000 0.292 265 Y C 2.847 178.703 175.900 -0.074 0.000 1.137 265 Y CA 0.808 58.796 58.100 -0.186 0.000 1.285 265 Y CB -1.129 37.392 38.460 0.102 0.000 0.991 265 Y HN 0.288 nan 8.280 nan 0.000 0.556 266 S N -0.989 114.748 115.700 0.062 0.000 2.548 266 S HA -0.003 4.458 4.470 -0.015 0.000 0.215 266 S C 0.983 175.591 174.600 0.014 0.000 0.976 266 S CA 0.056 58.287 58.200 0.052 0.000 0.908 266 S CB -1.040 62.185 63.200 0.042 0.000 0.781 266 S HN 0.375 nan 8.310 nan 0.000 0.519 267 T N 1.075 115.615 114.554 -0.023 0.000 2.855 267 T HA 0.225 4.566 4.350 -0.015 0.000 0.314 267 T C 1.386 176.101 174.700 0.025 0.000 1.077 267 T CA 0.138 62.236 62.100 -0.003 0.000 1.095 267 T CB 0.979 69.849 68.868 0.003 0.000 0.987 267 T HN 0.387 nan 8.240 nan 0.000 0.546 268 S N 0.542 116.253 115.700 0.019 0.000 2.423 268 S HA -0.108 4.353 4.470 -0.015 0.000 0.231 268 S C 1.580 176.181 174.600 0.002 0.000 1.014 268 S CA 0.700 58.906 58.200 0.009 0.000 0.965 268 S CB -0.544 62.658 63.200 0.004 0.000 0.785 268 S HN 0.785 nan 8.310 nan 0.000 0.495 269 E N 1.079 121.300 120.200 0.035 0.000 2.077 269 E HA 0.012 4.353 4.350 -0.015 0.000 0.193 269 E C 1.464 178.014 176.600 -0.083 0.000 0.989 269 E CA 1.421 57.829 56.400 0.013 0.000 0.800 269 E CB -0.446 29.307 29.700 0.089 0.000 0.746 269 E HN 0.625 nan 8.360 nan 0.000 0.452 270 F N -0.708 119.062 119.950 -0.300 0.000 2.179 270 F HA 0.187 4.705 4.527 -0.015 0.000 0.292 270 F C 1.933 177.343 175.800 -0.649 0.000 1.089 270 F CA 1.183 58.800 58.000 -0.638 0.000 1.295 270 F CB -0.546 38.021 39.000 -0.722 0.000 1.041 270 F HN 0.163 nan 8.300 nan 0.000 0.487 271 G N -0.422 108.299 108.800 -0.133 0.000 2.225 271 G HA2 -0.320 3.632 3.960 -0.015 0.000 0.267 271 G HA3 -0.320 3.632 3.960 -0.015 0.000 0.267 271 G C 0.775 175.725 174.900 0.084 0.000 1.024 271 G CA 0.483 45.561 45.100 -0.037 0.000 0.784 271 G HN 0.246 nan 8.290 nan 0.000 0.507 272 F N -0.659 119.293 119.950 0.004 0.000 2.367 272 F HA 0.403 4.921 4.527 -0.015 0.000 0.298 272 F C 1.472 177.184 175.800 -0.146 0.000 1.094 272 F CA 0.810 58.737 58.000 -0.123 0.000 1.409 272 F CB -0.252 38.617 39.000 -0.219 0.000 1.064 272 F HN 0.463 nan 8.300 nan 0.000 0.528 273 L N -4.047 117.259 121.223 0.138 0.000 2.838 273 L HA 0.749 5.080 4.340 -0.015 0.000 0.266 273 L C -0.879 176.038 176.870 0.079 0.000 1.040 273 L CA -0.851 54.031 54.840 0.070 0.000 0.906 273 L CB 1.829 43.939 42.059 0.085 0.000 1.501 273 L HN -0.363 nan 8.230 nan 0.000 0.407 274 T N 1.560 116.155 114.554 0.068 0.000 2.928 274 T HA 0.646 4.987 4.350 -0.015 0.000 0.296 274 T C -0.304 174.446 174.700 0.083 0.000 1.000 274 T CA -0.517 61.623 62.100 0.066 0.000 0.989 274 T CB 1.273 70.170 68.868 0.049 0.000 1.005 274 T HN 0.612 nan 8.240 nan 0.000 0.442 275 L N 2.424 123.701 121.223 0.091 0.000 2.466 275 L HA 0.403 4.734 4.340 -0.015 0.000 0.257 275 L C 1.376 178.319 176.870 0.122 0.000 1.189 275 L CA -0.671 54.240 54.840 0.119 0.000 0.813 275 L CB 0.551 42.687 42.059 0.127 0.000 1.118 275 L HN 0.787 nan 8.230 nan 0.000 0.471 276 S N -0.702 115.102 115.700 0.172 0.000 2.600 276 S HA 0.043 4.504 4.470 -0.015 0.000 0.265 276 S C 0.574 175.226 174.600 0.086 0.000 1.325 276 S CA -0.756 57.526 58.200 0.136 0.000 1.002 276 S CB 1.068 64.377 63.200 0.183 0.000 0.921 276 S HN 0.549 nan 8.310 nan 0.000 0.554 277 D N 1.372 121.788 120.400 0.026 0.000 2.178 277 D HA -0.054 4.577 4.640 -0.015 0.000 0.201 277 D C 2.128 178.381 176.300 -0.080 0.000 0.980 277 D CA 1.604 55.596 54.000 -0.013 0.000 0.842 277 D CB -0.741 40.046 40.800 -0.022 0.000 0.948 277 D HN 0.727 nan 8.370 nan 0.000 0.472 278 A N -0.129 122.585 122.820 -0.176 0.000 2.019 278 A HA -0.114 4.197 4.320 -0.015 0.000 0.219 278 A C 1.438 178.655 177.584 -0.611 0.000 1.164 278 A CA 0.844 52.614 52.037 -0.445 0.000 0.644 278 A CB -0.577 18.023 19.000 -0.667 0.000 0.805 278 A HN 0.216 nan 8.150 nan 0.000 0.449 279 F N 0.040 119.997 119.950 0.012 0.000 2.708 279 F HA 0.252 4.770 4.527 -0.015 0.000 0.300 279 F C 0.865 176.670 175.800 0.007 0.000 1.118 279 F CA 0.261 58.266 58.000 0.009 0.000 1.307 279 F CB 0.407 39.415 39.000 0.012 0.000 0.986 279 F HN 0.203 nan 8.300 nan 0.000 0.522 280 S N -1.243 114.513 115.700 0.094 0.000 2.685 280 S HA 0.829 5.290 4.470 -0.015 0.000 0.282 280 S C -0.422 174.192 174.600 0.023 0.000 1.159 280 S CA -0.590 57.649 58.200 0.066 0.000 0.833 280 S CB 2.163 65.403 63.200 0.066 0.000 1.151 280 S HN 0.033 nan 8.310 nan 0.000 0.485 281 T N -2.435 112.130 114.554 0.020 0.000 2.916 281 T HA 0.954 5.295 4.350 -0.015 0.000 0.292 281 T C 0.165 174.870 174.700 0.007 0.000 1.064 281 T CA -0.291 61.813 62.100 0.007 0.000 1.011 281 T CB 1.233 70.105 68.868 0.006 0.000 1.152 281 T HN 1.767 nan 8.240 nan 0.000 0.510 282 G N -0.608 108.194 108.800 0.003 0.000 2.490 282 G HA2 0.766 4.717 3.960 -0.015 0.000 0.308 282 G HA3 0.766 4.717 3.960 -0.015 0.000 0.308 282 G C -1.719 173.181 174.900 0.001 0.000 1.286 282 G CA -0.392 44.710 45.100 0.003 0.000 0.825 282 G HN 1.276 nan 8.290 nan 0.000 0.479 283 A N -0.958 121.862 122.820 0.001 0.000 2.515 283 A HA 0.766 5.077 4.320 -0.015 0.000 0.296 283 A C 1.089 178.673 177.584 0.000 0.000 1.094 283 A CA 0.656 52.693 52.037 -0.000 0.000 0.718 283 A CB 1.398 20.398 19.000 0.000 0.000 1.307 283 A HN 1.982 nan 8.150 nan 0.000 0.408 284 S N 0.173 115.872 115.700 -0.001 0.000 2.481 284 S HA -0.063 4.399 4.470 -0.015 0.000 0.231 284 S C 1.304 175.904 174.600 0.000 0.000 0.996 284 S CA 1.107 59.307 58.200 -0.000 0.000 0.942 284 S CB -0.326 62.874 63.200 -0.001 0.000 0.768 284 S HN 0.524 nan 8.310 nan 0.000 0.520 285 L N 0.617 121.840 121.223 0.000 0.000 2.217 285 L HA 0.363 4.695 4.340 -0.015 0.000 0.211 285 L C 1.171 178.041 176.870 0.001 0.000 1.107 285 L CA 1.379 56.219 54.840 0.000 0.000 0.783 285 L CB -0.577 41.482 42.059 0.000 0.000 0.919 285 L HN 0.435 nan 8.230 nan 0.000 0.442 286 M N 0.074 119.675 119.600 0.001 0.000 2.720 286 M HA 0.203 4.674 4.480 -0.015 0.000 0.250 286 M C -1.617 174.685 176.300 0.003 0.000 1.280 286 M CA -0.916 54.385 55.300 0.002 0.000 0.579 286 M CB 1.451 34.052 32.600 0.002 0.000 1.469 286 M HN -0.178 nan 8.290 nan 0.000 0.416 287 P HA -0.215 nan 4.420 nan 0.000 0.218 287 P C 0.897 178.200 177.300 0.006 0.000 1.146 287 P CA 1.509 64.611 63.100 0.003 0.000 0.813 287 P CB 0.244 31.946 31.700 0.003 0.000 0.778 288 Q N -0.405 119.398 119.800 0.006 0.000 2.311 288 Q HA 0.013 4.344 4.340 -0.015 0.000 0.203 288 Q C 1.242 177.248 176.000 0.010 0.000 0.954 288 Q CA 0.580 56.388 55.803 0.008 0.000 0.885 288 Q CB -0.175 28.566 28.738 0.006 0.000 0.963 288 Q HN 0.364 nan 8.270 nan 0.000 0.471 289 K N 1.699 122.104 120.400 0.008 0.000 2.297 289 K HA 0.130 4.441 4.320 -0.015 0.000 0.286 289 K C -0.719 175.888 176.600 0.012 0.000 1.053 289 K CA 0.143 56.436 56.287 0.009 0.000 0.940 289 K CB 0.461 32.965 32.500 0.006 0.000 1.019 289 K HN -0.173 nan 8.250 nan 0.000 0.475 290 K N 3.679 124.089 120.400 0.016 0.000 2.413 290 K HA 0.268 4.579 4.320 -0.015 0.000 0.257 290 K C -0.921 175.691 176.600 0.020 0.000 0.946 290 K CA -0.892 55.407 56.287 0.021 0.000 0.823 290 K CB 1.275 33.793 32.500 0.031 0.000 1.109 290 K HN 0.539 nan 8.250 nan 0.000 0.427 291 N N 4.215 122.926 118.700 0.018 0.000 2.444 291 N HA 0.120 4.851 4.740 -0.015 0.000 0.271 291 N C -2.198 173.327 175.510 0.025 0.000 1.069 291 N CA -1.540 51.520 53.050 0.015 0.000 0.965 291 N CB 1.030 39.523 38.487 0.011 0.000 1.092 291 N HN 0.300 nan 8.380 nan 0.000 0.476 292 P HA 0.125 nan 4.420 nan 0.000 0.228 292 P C -0.376 176.941 177.300 0.028 0.000 1.748 292 P CA -0.144 62.974 63.100 0.030 0.000 0.909 292 P CB 0.112 31.818 31.700 0.010 0.000 1.882 293 D N 0.786 121.207 120.400 0.035 0.000 2.133 293 D HA -0.204 4.428 4.640 -0.015 0.000 0.195 293 D C 2.267 178.592 176.300 0.042 0.000 0.997 293 D CA 2.246 56.265 54.000 0.031 0.000 0.840 293 D CB -0.465 40.354 40.800 0.032 0.000 0.947 293 D HN 0.295 nan 8.370 nan 0.000 0.452 294 S N 0.435 116.181 115.700 0.078 0.000 2.359 294 S HA -0.214 4.247 4.470 -0.015 0.000 0.223 294 S C 2.121 176.736 174.600 0.025 0.000 1.039 294 S CA 0.991 59.246 58.200 0.091 0.000 1.042 294 S CB -0.903 62.405 63.200 0.180 0.000 0.915 294 S HN 0.291 nan 8.310 nan 0.000 0.439 295 L N 1.144 122.370 121.223 0.005 0.000 2.141 295 L HA -0.035 4.296 4.340 -0.015 0.000 0.209 295 L C 2.967 179.818 176.870 -0.031 0.000 1.094 295 L CA 1.519 56.341 54.840 -0.031 0.000 0.763 295 L CB -0.611 41.424 42.059 -0.040 0.000 0.908 295 L HN 0.401 nan 8.230 nan 0.000 0.437 296 E N 0.266 120.456 120.200 -0.017 0.000 2.077 296 E HA -0.200 4.141 4.350 -0.015 0.000 0.193 296 E C 2.337 178.928 176.600 -0.015 0.000 0.989 296 E CA 1.015 57.404 56.400 -0.019 0.000 0.800 296 E CB -0.074 29.619 29.700 -0.011 0.000 0.746 296 E HN 0.409 nan 8.360 nan 0.000 0.452 297 L N 0.579 121.800 121.223 -0.004 0.000 2.012 297 L HA -0.222 4.110 4.340 -0.015 0.000 0.210 297 L C 2.411 179.273 176.870 -0.013 0.000 1.073 297 L CA 1.072 55.911 54.840 -0.001 0.000 0.748 297 L CB -0.426 41.641 42.059 0.013 0.000 0.891 297 L HN 0.178 nan 8.230 nan 0.000 0.431 298 I N -0.550 120.007 120.570 -0.022 0.000 2.163 298 I HA -0.331 3.831 4.170 -0.015 0.000 0.243 298 I C 2.876 178.965 176.117 -0.046 0.000 1.085 298 I CA 1.356 62.633 61.300 -0.039 0.000 1.347 298 I CB -0.386 37.580 38.000 -0.056 0.000 1.044 298 I HN 0.243 nan 8.210 nan 0.000 0.408 299 R N 1.141 121.612 120.500 -0.047 0.000 2.083 299 R HA -0.214 4.117 4.340 -0.015 0.000 0.237 299 R C 2.548 178.824 176.300 -0.040 0.000 1.137 299 R CA 2.213 58.283 56.100 -0.051 0.000 0.951 299 R CB -0.274 29.995 30.300 -0.052 0.000 0.851 299 R HN 0.487 nan 8.270 nan 0.000 0.434 300 S N 0.323 116.006 115.700 -0.028 0.000 2.399 300 S HA -0.072 4.389 4.470 -0.015 0.000 0.231 300 S C 1.539 176.131 174.600 -0.013 0.000 1.022 300 S CA 0.819 59.008 58.200 -0.017 0.000 0.983 300 S CB -0.060 63.134 63.200 -0.010 0.000 0.803 300 S HN 0.248 nan 8.310 nan 0.000 0.480 301 K N 1.727 122.116 120.400 -0.019 0.000 2.442 301 K HA 0.249 4.560 4.320 -0.015 0.000 0.198 301 K C 2.198 178.785 176.600 -0.022 0.000 1.042 301 K CA 0.888 57.165 56.287 -0.017 0.000 0.958 301 K CB -0.913 31.575 32.500 -0.021 0.000 0.766 301 K HN 0.555 nan 8.250 nan 0.000 0.474 302 A N 1.196 123.997 122.820 -0.031 0.000 1.933 302 A HA -0.055 4.256 4.320 -0.015 0.000 0.218 302 A C 2.447 180.045 177.584 0.024 0.000 1.175 302 A CA 1.889 53.904 52.037 -0.038 0.000 0.628 302 A CB -0.877 18.082 19.000 -0.067 0.000 0.814 302 A HN 0.357 nan 8.150 nan 0.000 0.444 303 G N -0.617 108.203 108.800 0.033 0.000 2.414 303 G HA2 -0.233 3.718 3.960 -0.015 0.000 0.215 303 G HA3 -0.233 3.718 3.960 -0.015 0.000 0.215 303 G C 1.729 176.682 174.900 0.089 0.000 1.188 303 G CA 0.946 46.104 45.100 0.097 0.000 0.783 303 G HN 0.539 nan 8.290 nan 0.000 0.537 304 R N -0.052 120.467 120.500 0.032 0.000 2.096 304 R HA -0.104 4.227 4.340 -0.015 0.000 0.240 304 R C 2.602 178.898 176.300 -0.007 0.000 1.139 304 R CA 1.934 58.038 56.100 0.006 0.000 0.952 304 R CB -0.505 29.796 30.300 0.001 0.000 0.854 304 R HN 0.266 nan 8.270 nan 0.000 0.436 305 V N 0.753 120.665 119.914 -0.003 0.000 2.358 305 V HA -0.217 3.894 4.120 -0.015 0.000 0.246 305 V C 2.062 178.144 176.094 -0.019 0.000 1.047 305 V CA 1.802 64.083 62.300 -0.032 0.000 1.035 305 V CB -0.721 31.059 31.823 -0.072 0.000 0.658 305 V HN 0.358 nan 8.190 nan 0.000 0.452 306 F N 2.384 122.274 119.950 -0.100 0.000 2.161 306 F HA -0.061 4.456 4.527 -0.016 0.000 0.300 306 F C 2.130 177.886 175.800 -0.073 0.000 1.089 306 F CA 1.493 59.437 58.000 -0.093 0.000 1.282 306 F CB -0.969 37.980 39.000 -0.086 0.000 1.010 306 F HN 0.134 nan 8.300 nan 0.000 0.485 307 G N 0.769 109.397 108.800 -0.287 0.000 2.442 307 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.219 307 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.219 307 G C 1.836 176.546 174.900 -0.316 0.000 1.141 307 G CA 0.600 45.480 45.100 -0.367 0.000 0.763 307 G HN 0.215 nan 8.290 nan 0.000 0.554 308 R N -0.253 120.121 120.500 -0.210 0.000 2.075 308 R HA 0.047 4.378 4.340 -0.015 0.000 0.232 308 R C 2.490 178.680 176.300 -0.184 0.000 1.126 308 R CA 0.855 56.859 56.100 -0.160 0.000 0.963 308 R CB -1.265 28.981 30.300 -0.090 0.000 0.858 308 R HN 0.460 nan 8.270 nan 0.000 0.435 309 L N 0.992 122.091 121.223 -0.207 0.000 2.017 309 L HA -0.076 4.255 4.340 -0.015 0.000 0.208 309 L C 2.225 178.957 176.870 -0.229 0.000 1.073 309 L CA 2.140 56.875 54.840 -0.174 0.000 0.745 309 L CB -0.763 41.233 42.059 -0.105 0.000 0.894 309 L HN 0.154 nan 8.230 nan 0.000 0.432 310 A N -0.655 121.913 122.820 -0.421 0.000 1.908 310 A HA -0.249 4.062 4.320 -0.015 0.000 0.218 310 A C 2.526 179.964 177.584 -0.242 0.000 1.181 310 A CA 2.370 54.168 52.037 -0.398 0.000 0.627 310 A CB -1.284 17.314 19.000 -0.671 0.000 0.818 310 A HN 0.705 nan 8.150 nan 0.000 0.445 311 S N 0.067 115.628 115.700 -0.231 0.000 2.348 311 S HA -0.153 4.308 4.470 -0.015 0.000 0.221 311 S C 1.825 176.343 174.600 -0.136 0.000 1.033 311 S CA 1.576 59.678 58.200 -0.164 0.000 1.010 311 S CB -0.593 62.515 63.200 -0.153 0.000 0.891 311 S HN 0.325 nan 8.310 nan 0.000 0.442 312 I N 2.245 122.734 120.570 -0.136 0.000 2.226 312 I HA -0.045 4.116 4.170 -0.015 0.000 0.245 312 I C 2.534 178.589 176.117 -0.103 0.000 1.100 312 I CA 0.826 62.055 61.300 -0.120 0.000 1.374 312 I CB -1.631 36.297 38.000 -0.120 0.000 1.057 312 I HN 0.325 nan 8.210 nan 0.000 0.413 313 L N -0.259 120.905 121.223 -0.099 0.000 2.042 313 L HA -0.244 4.087 4.340 -0.015 0.000 0.210 313 L C 2.707 179.534 176.870 -0.072 0.000 1.076 313 L CA 1.517 56.312 54.840 -0.075 0.000 0.749 313 L CB -0.462 41.558 42.059 -0.065 0.000 0.893 313 L HN 0.237 nan 8.230 nan 0.000 0.432 314 M N -0.770 118.780 119.600 -0.083 0.000 2.175 314 M HA -0.165 4.306 4.480 -0.015 0.000 0.264 314 M C 2.137 178.394 176.300 -0.071 0.000 1.063 314 M CA 1.453 56.710 55.300 -0.072 0.000 1.119 314 M CB 0.062 32.615 32.600 -0.078 0.000 1.377 314 M HN 0.001 nan 8.290 nan 0.000 0.415 315 V N 0.934 120.798 119.914 -0.083 0.000 2.343 315 V HA -0.281 3.830 4.120 -0.015 0.000 0.247 315 V C 2.249 178.295 176.094 -0.080 0.000 1.051 315 V CA 1.748 63.998 62.300 -0.084 0.000 1.036 315 V CB -0.647 31.118 31.823 -0.098 0.000 0.654 315 V HN 0.544 nan 8.190 nan 0.000 0.451 316 L N -0.646 120.531 121.223 -0.076 0.000 2.313 316 L HA 0.021 4.352 4.340 -0.015 0.000 0.214 316 L C 1.497 178.336 176.870 -0.052 0.000 1.119 316 L CA 0.478 55.278 54.840 -0.067 0.000 0.809 316 L CB -0.325 41.696 42.059 -0.063 0.000 0.933 316 L HN 0.159 nan 8.230 nan 0.000 0.449 317 K N 1.472 121.844 120.400 -0.047 0.000 2.447 317 K HA 0.017 4.328 4.320 -0.015 0.000 0.281 317 K C 0.942 177.521 176.600 -0.035 0.000 1.031 317 K CA 0.969 57.234 56.287 -0.036 0.000 1.019 317 K CB 0.518 32.998 32.500 -0.034 0.000 0.918 317 K HN 0.271 nan 8.250 nan 0.000 0.476 318 G N 3.626 112.409 108.800 -0.028 0.000 2.166 318 G HA2 -0.270 3.681 3.960 -0.015 0.000 0.260 318 G HA3 -0.270 3.681 3.960 -0.015 0.000 0.260 318 G C 0.267 175.149 174.900 -0.030 0.000 0.986 318 G CA 0.396 45.481 45.100 -0.026 0.000 0.683 318 G HN 0.545 nan 8.290 nan 0.000 0.527 319 L N 1.913 123.114 121.223 -0.037 0.000 2.397 319 L HA 0.384 4.716 4.340 -0.015 0.000 0.271 319 L C -0.677 176.173 176.870 -0.033 0.000 1.148 319 L CA -1.489 53.324 54.840 -0.044 0.000 0.825 319 L CB 0.656 42.678 42.059 -0.061 0.000 1.117 319 L HN 0.119 nan 8.230 nan 0.000 0.456 320 P HA 0.249 nan 4.420 nan 0.000 0.281 320 P C -0.919 176.371 177.300 -0.017 0.000 1.264 320 P CA -0.585 62.504 63.100 -0.019 0.000 0.824 320 P CB 1.322 33.013 31.700 -0.015 0.000 1.092 321 S N -0.229 115.468 115.700 -0.004 0.000 2.592 321 S HA 0.291 4.752 4.470 -0.015 0.000 0.271 321 S C 1.287 175.897 174.600 0.016 0.000 1.326 321 S CA -0.034 58.170 58.200 0.007 0.000 1.024 321 S CB 0.707 63.914 63.200 0.011 0.000 0.921 321 S HN 0.736 nan 8.310 nan 0.000 0.527 322 T N -0.020 114.556 114.554 0.037 0.000 3.507 322 T HA 0.212 4.554 4.350 -0.015 0.000 0.197 322 T C 0.312 175.054 174.700 0.071 0.000 0.847 322 T CA -0.236 61.895 62.100 0.053 0.000 1.531 322 T CB -0.674 68.237 68.868 0.071 0.000 1.834 322 T HN 0.494 nan 8.240 nan 0.000 0.433 323 Y N 3.207 123.507 120.300 0.000 0.000 2.346 323 Y HA 0.533 5.073 4.550 -0.016 0.000 0.330 323 Y C -0.339 175.562 175.900 0.001 0.000 1.178 323 Y CA -0.515 57.586 58.100 0.002 0.000 1.331 323 Y CB 0.412 38.872 38.460 0.001 0.000 1.253 323 Y HN 0.388 nan 8.280 nan 0.000 0.529 324 N N 3.958 122.184 118.700 -0.789 0.000 2.396 324 N HA 0.107 4.838 4.740 -0.015 0.000 0.275 324 N C -0.254 174.755 175.510 -0.834 0.000 1.218 324 N CA -0.761 51.982 53.050 -0.511 0.000 0.812 324 N CB 1.983 40.315 38.487 -0.258 0.000 1.592 324 N HN 0.488 nan 8.380 nan 0.000 0.480 325 K N 0.891 121.078 120.400 -0.355 0.000 2.360 325 K HA -0.062 4.250 4.320 -0.015 0.000 0.201 325 K C 0.335 176.826 176.600 -0.181 0.000 1.046 325 K CA 1.324 57.498 56.287 -0.189 0.000 0.945 325 K CB -0.178 32.327 32.500 0.007 0.000 0.750 325 K HN 0.468 nan 8.250 nan 0.000 0.464 326 D N 0.099 120.375 120.400 -0.206 0.000 2.158 326 D HA -0.195 4.436 4.640 -0.015 0.000 0.197 326 D C 1.427 177.638 176.300 -0.149 0.000 0.995 326 D CA 1.264 55.175 54.000 -0.148 0.000 0.846 326 D CB -0.150 40.566 40.800 -0.141 0.000 0.941 326 D HN 0.208 nan 8.370 nan 0.000 0.456 327 L N 0.348 121.436 121.223 -0.225 0.000 2.349 327 L HA -0.189 4.142 4.340 -0.015 0.000 0.220 327 L C 2.351 179.187 176.870 -0.056 0.000 1.130 327 L CA 0.768 55.516 54.840 -0.153 0.000 0.791 327 L CB -0.526 41.419 42.059 -0.190 0.000 0.918 327 L HN 0.104 nan 8.230 nan 0.000 0.444 328 Q N 0.375 120.165 119.800 -0.017 0.000 2.364 328 Q HA -0.190 4.141 4.340 -0.015 0.000 0.209 328 Q C 1.687 177.688 176.000 0.003 0.000 0.977 328 Q CA 0.891 56.733 55.803 0.066 0.000 0.885 328 Q CB 0.176 28.989 28.738 0.125 0.000 0.941 328 Q HN 0.417 nan 8.270 nan 0.000 0.464 329 E N 1.080 121.241 120.200 -0.065 0.000 2.478 329 E HA -0.139 4.202 4.350 -0.015 0.000 0.198 329 E C 1.126 177.626 176.600 -0.167 0.000 1.046 329 E CA 0.979 57.303 56.400 -0.126 0.000 0.870 329 E CB 0.093 29.722 29.700 -0.118 0.000 0.818 329 E HN 0.652 nan 8.360 nan 0.000 0.527 330 D N 0.817 121.128 120.400 -0.148 0.000 2.117 330 D HA -0.176 4.455 4.640 -0.015 0.000 0.198 330 D C 1.593 177.728 176.300 -0.274 0.000 0.982 330 D CA 0.967 54.854 54.000 -0.189 0.000 0.828 330 D CB -0.386 40.307 40.800 -0.178 0.000 0.967 330 D HN 0.054 nan 8.370 nan 0.000 0.464 331 K N 0.410 120.617 120.400 -0.320 0.000 2.032 331 K HA -0.145 4.166 4.320 -0.015 0.000 0.209 331 K C 2.296 178.382 176.600 -0.857 0.000 1.048 331 K CA 1.655 57.552 56.287 -0.649 0.000 0.927 331 K CB -0.131 32.115 32.500 -0.423 0.000 0.712 331 K HN 0.265 nan 8.250 nan 0.000 0.441 332 E N 0.184 120.056 120.200 -0.546 0.000 2.153 332 E HA -0.171 4.170 4.350 -0.015 0.000 0.194 332 E C 1.961 178.439 176.600 -0.204 0.000 0.988 332 E CA 0.948 57.127 56.400 -0.368 0.000 0.811 332 E CB -0.056 29.381 29.700 -0.439 0.000 0.746 332 E HN 0.356 nan 8.360 nan 0.000 0.466 333 A N 0.732 123.426 122.820 -0.210 0.000 1.897 333 A HA -0.099 4.212 4.320 -0.015 0.000 0.215 333 A C 2.456 180.040 177.584 -0.001 0.000 1.181 333 A CA 0.867 52.845 52.037 -0.098 0.000 0.620 333 A CB -0.451 18.483 19.000 -0.109 0.000 0.821 333 A HN 0.107 nan 8.150 nan 0.000 0.443 334 V N -0.779 119.093 119.914 -0.069 0.000 2.307 334 V HA -0.241 3.870 4.120 -0.015 0.000 0.245 334 V C 2.331 178.584 176.094 0.265 0.000 1.045 334 V CA 1.911 64.273 62.300 0.103 0.000 1.024 334 V CB -1.009 30.769 31.823 -0.074 0.000 0.651 334 V HN 0.642 nan 8.190 nan 0.000 0.449 335 F N 0.347 120.346 119.950 0.081 0.000 2.095 335 F HA -0.245 4.272 4.527 -0.017 0.000 0.298 335 F C 2.540 178.414 175.800 0.123 0.000 1.104 335 F CA 1.486 59.537 58.000 0.085 0.000 1.232 335 F CB -0.358 38.625 39.000 -0.029 0.000 0.987 335 F HN 0.253 nan 8.300 nan 0.000 0.475 336 D N 0.632 121.193 120.400 0.268 0.000 2.092 336 D HA -0.158 4.473 4.640 -0.015 0.000 0.193 336 D C 2.127 178.537 176.300 0.183 0.000 0.994 336 D CA 1.303 55.405 54.000 0.170 0.000 0.828 336 D CB -0.334 40.516 40.800 0.085 0.000 0.963 336 D HN 0.019 nan 8.370 nan 0.000 0.450 337 V N -0.043 120.001 119.914 0.216 0.000 2.407 337 V HA -0.188 3.924 4.120 -0.015 0.000 0.248 337 V C 2.712 179.003 176.094 0.329 0.000 1.055 337 V CA 1.180 63.611 62.300 0.220 0.000 1.049 337 V CB -0.317 31.620 31.823 0.189 0.000 0.662 337 V HN 0.129 nan 8.190 nan 0.000 0.455 338 V N 0.242 120.437 119.914 0.468 0.000 2.295 338 V HA -0.258 3.853 4.120 -0.015 0.000 0.246 338 V C 2.256 178.520 176.094 0.283 0.000 1.049 338 V CA 2.269 64.832 62.300 0.438 0.000 1.024 338 V CB -0.629 31.444 31.823 0.416 0.000 0.648 338 V HN 0.567 nan 8.190 nan 0.000 0.447 339 D N -0.587 119.958 120.400 0.242 0.000 2.183 339 D HA -0.102 4.529 4.640 -0.015 0.000 0.203 339 D C 2.259 178.629 176.300 0.117 0.000 0.969 339 D CA 1.523 55.620 54.000 0.161 0.000 0.842 339 D CB -0.241 40.642 40.800 0.138 0.000 0.957 339 D HN 0.388 nan 8.370 nan 0.000 0.484 340 T N 1.066 115.690 114.554 0.116 0.000 2.737 340 T HA -0.015 4.326 4.350 -0.015 0.000 0.265 340 T C 2.227 176.959 174.700 0.053 0.000 1.038 340 T CA 0.467 62.608 62.100 0.067 0.000 1.144 340 T CB -0.186 68.712 68.868 0.049 0.000 0.866 340 T HN 0.104 nan 8.240 nan 0.000 0.434 341 L N 0.700 121.973 121.223 0.083 0.000 2.083 341 L HA -0.118 4.213 4.340 -0.015 0.000 0.209 341 L C 2.900 179.814 176.870 0.075 0.000 1.083 341 L CA 1.158 56.041 54.840 0.072 0.000 0.752 341 L CB -1.065 41.073 42.059 0.131 0.000 0.899 341 L HN 0.289 nan 8.230 nan 0.000 0.433 342 T N -0.129 114.486 114.554 0.102 0.000 2.746 342 T HA -0.162 4.179 4.350 -0.015 0.000 0.267 342 T C 1.986 176.628 174.700 -0.097 0.000 1.039 342 T CA 1.436 63.563 62.100 0.045 0.000 1.142 342 T CB -0.146 68.792 68.868 0.115 0.000 0.866 342 T HN 0.458 nan 8.240 nan 0.000 0.444 343 A N 0.714 123.517 122.820 -0.030 0.000 1.872 343 A HA 0.009 4.320 4.320 -0.015 0.000 0.214 343 A C 2.575 180.132 177.584 -0.044 0.000 1.187 343 A CA 1.113 53.127 52.037 -0.037 0.000 0.614 343 A CB -0.976 18.028 19.000 0.005 0.000 0.826 343 A HN 0.327 nan 8.150 nan 0.000 0.442 344 V N 0.263 120.160 119.914 -0.028 0.000 2.287 344 V HA -0.272 3.839 4.120 -0.015 0.000 0.248 344 V C 2.602 178.661 176.094 -0.058 0.000 1.053 344 V CA 2.050 64.328 62.300 -0.036 0.000 1.027 344 V CB -0.752 31.052 31.823 -0.031 0.000 0.646 344 V HN 0.563 nan 8.190 nan 0.000 0.447 345 L N -0.683 120.509 121.223 -0.052 0.000 2.017 345 L HA -0.253 4.078 4.340 -0.015 0.000 0.208 345 L C 2.708 179.528 176.870 -0.083 0.000 1.073 345 L CA 1.765 56.579 54.840 -0.043 0.000 0.745 345 L CB -0.622 41.453 42.059 0.026 0.000 0.894 345 L HN 0.380 nan 8.230 nan 0.000 0.432 346 Q N -0.737 118.975 119.800 -0.146 0.000 2.050 346 Q HA -0.183 4.148 4.340 -0.015 0.000 0.202 346 Q C 2.361 178.305 176.000 -0.093 0.000 0.980 346 Q CA 1.474 57.201 55.803 -0.127 0.000 0.840 346 Q CB -0.275 28.355 28.738 -0.181 0.000 0.898 346 Q HN 0.333 nan 8.270 nan 0.000 0.424 347 V N 1.170 121.036 119.914 -0.079 0.000 2.332 347 V HA -0.311 3.800 4.120 -0.015 0.000 0.248 347 V C 2.301 178.204 176.094 -0.318 0.000 1.055 347 V CA 1.858 64.085 62.300 -0.122 0.000 1.038 347 V CB -0.996 30.819 31.823 -0.013 0.000 0.651 347 V HN 0.422 nan 8.190 nan 0.000 0.450 348 A N -0.509 122.192 122.820 -0.198 0.000 1.883 348 A HA -0.262 4.049 4.320 -0.015 0.000 0.217 348 A C 2.406 179.859 177.584 -0.219 0.000 1.186 348 A CA 2.663 54.581 52.037 -0.198 0.000 0.624 348 A CB -1.097 17.828 19.000 -0.125 0.000 0.822 348 A HN 0.490 nan 8.150 nan 0.000 0.444 349 T N -0.287 114.170 114.554 -0.162 0.000 2.720 349 T HA -0.073 4.268 4.350 -0.015 0.000 0.268 349 T C 1.944 176.539 174.700 -0.175 0.000 1.037 349 T CA 1.607 63.638 62.100 -0.115 0.000 1.144 349 T CB -0.667 68.174 68.868 -0.044 0.000 0.864 349 T HN 0.618 nan 8.240 nan 0.000 0.444 350 G N 0.846 109.459 108.800 -0.311 0.000 2.418 350 G HA2 -0.171 3.780 3.960 -0.015 0.000 0.217 350 G HA3 -0.171 3.780 3.960 -0.015 0.000 0.217 350 G C 1.709 176.194 174.900 -0.691 0.000 1.158 350 G CA 0.872 45.697 45.100 -0.457 0.000 0.771 350 G HN 0.428 nan 8.290 nan 0.000 0.545 351 V N 1.606 120.997 119.914 -0.872 0.000 2.237 351 V HA -0.169 3.942 4.120 -0.015 0.000 0.245 351 V C 2.822 178.823 176.094 -0.154 0.000 1.046 351 V CA 1.416 63.424 62.300 -0.488 0.000 1.007 351 V CB -0.365 31.250 31.823 -0.347 0.000 0.638 351 V HN 0.279 nan 8.190 nan 0.000 0.445 352 I N 1.257 121.755 120.570 -0.120 0.000 2.226 352 I HA -0.193 3.968 4.170 -0.015 0.000 0.245 352 I C 2.681 178.821 176.117 0.038 0.000 1.100 352 I CA 2.315 63.610 61.300 -0.008 0.000 1.374 352 I CB -1.539 36.444 38.000 -0.027 0.000 1.057 352 I HN 0.556 nan 8.210 nan 0.000 0.413 353 S N -0.109 115.596 115.700 0.009 0.000 2.453 353 S HA -0.090 4.371 4.470 -0.015 0.000 0.231 353 S C 1.713 176.363 174.600 0.084 0.000 1.005 353 S CA 1.216 59.447 58.200 0.052 0.000 0.949 353 S CB -0.783 62.443 63.200 0.043 0.000 0.774 353 S HN 0.609 nan 8.310 nan 0.000 0.510 354 T N -0.076 114.534 114.554 0.094 0.000 3.054 354 T HA 0.440 4.782 4.350 -0.015 0.000 0.255 354 T C 0.410 175.192 174.700 0.137 0.000 1.035 354 T CA -0.483 61.700 62.100 0.139 0.000 0.941 354 T CB -0.715 68.290 68.868 0.229 0.000 1.026 354 T HN 0.413 nan 8.240 nan 0.000 0.533 355 L N 0.420 121.719 121.223 0.126 0.000 2.464 355 L HA 0.561 4.892 4.340 -0.015 0.000 0.264 355 L C -0.268 176.672 176.870 0.115 0.000 1.199 355 L CA -0.438 54.480 54.840 0.130 0.000 0.818 355 L CB 0.021 42.169 42.059 0.148 0.000 1.102 355 L HN 0.018 nan 8.230 nan 0.000 0.473 356 Q N 2.757 122.610 119.800 0.088 0.000 2.322 356 Q HA 0.637 4.968 4.340 -0.015 0.000 0.265 356 Q C -0.598 175.411 176.000 0.014 0.000 0.985 356 Q CA -0.619 55.216 55.803 0.053 0.000 0.849 356 Q CB 2.324 31.087 28.738 0.041 0.000 1.274 356 Q HN 0.771 nan 8.270 nan 0.000 0.449 357 I N -1.548 118.996 120.570 -0.043 0.000 2.783 357 I HA 0.536 4.697 4.170 -0.015 0.000 0.312 357 I C 0.025 176.061 176.117 -0.134 0.000 0.988 357 I CA -0.627 60.571 61.300 -0.169 0.000 1.182 357 I CB 1.739 39.489 38.000 -0.416 0.000 1.368 357 I HN 0.347 nan 8.210 nan 0.000 0.511 358 S N 2.352 117.962 115.700 -0.150 0.000 2.505 358 S HA 0.327 4.788 4.470 -0.015 0.000 0.280 358 S C 0.717 175.226 174.600 -0.151 0.000 1.197 358 S CA -0.729 57.415 58.200 -0.094 0.000 1.138 358 S CB 0.228 63.416 63.200 -0.020 0.000 1.010 358 S HN 0.754 nan 8.310 nan 0.000 0.480 359 K N 2.404 122.712 120.400 -0.153 0.000 2.074 359 K HA -0.178 4.133 4.320 -0.015 0.000 0.209 359 K C 1.954 178.480 176.600 -0.123 0.000 1.048 359 K CA 1.811 58.000 56.287 -0.163 0.000 0.926 359 K CB -0.055 32.381 32.500 -0.106 0.000 0.713 359 K HN 0.775 nan 8.250 nan 0.000 0.444 360 E N 0.864 121.018 120.200 -0.075 0.000 2.058 360 E HA -0.240 4.101 4.350 -0.015 0.000 0.194 360 E C 1.520 178.094 176.600 -0.043 0.000 0.997 360 E CA 1.430 57.801 56.400 -0.049 0.000 0.801 360 E CB 0.076 29.760 29.700 -0.027 0.000 0.746 360 E HN 0.257 nan 8.360 nan 0.000 0.450 361 N N -0.031 118.657 118.700 -0.019 0.000 2.300 361 N HA -0.068 4.663 4.740 -0.015 0.000 0.179 361 N C 1.822 177.361 175.510 0.049 0.000 1.016 361 N CA 1.042 54.124 53.050 0.053 0.000 0.876 361 N CB -0.186 38.381 38.487 0.133 0.000 0.979 361 N HN 0.287 nan 8.380 nan 0.000 0.432 362 M N 0.437 119.941 119.600 -0.160 0.000 2.159 362 M HA -0.091 4.380 4.480 -0.015 0.000 0.263 362 M C 1.951 178.060 176.300 -0.319 0.000 1.063 362 M CA 1.177 56.178 55.300 -0.498 0.000 1.110 362 M CB -0.048 32.170 32.600 -0.637 0.000 1.374 362 M HN 0.030 nan 8.290 nan 0.000 0.411 363 E N 0.763 120.838 120.200 -0.208 0.000 2.072 363 E HA -0.186 4.155 4.350 -0.015 0.000 0.190 363 E C 1.797 178.303 176.600 -0.157 0.000 0.982 363 E CA 1.306 57.600 56.400 -0.176 0.000 0.803 363 E CB 0.018 29.659 29.700 -0.098 0.000 0.755 363 E HN 0.242 nan 8.360 nan 0.000 0.453 364 K N 0.278 120.625 120.400 -0.089 0.000 2.283 364 K HA -0.008 4.303 4.320 -0.015 0.000 0.202 364 K C 1.674 178.232 176.600 -0.069 0.000 1.048 364 K CA 1.029 57.283 56.287 -0.056 0.000 0.948 364 K CB -0.185 32.302 32.500 -0.020 0.000 0.742 364 K HN 0.088 nan 8.250 nan 0.000 0.458 365 A N 0.159 122.939 122.820 -0.066 0.000 2.167 365 A HA 0.100 4.411 4.320 -0.015 0.000 0.214 365 A C 0.379 177.859 177.584 -0.173 0.000 1.151 365 A CA 0.229 52.238 52.037 -0.046 0.000 0.735 365 A CB -0.337 18.746 19.000 0.139 0.000 0.802 365 A HN 0.201 nan 8.150 nan 0.000 0.467 366 L N 2.055 123.073 121.223 -0.341 0.000 2.361 366 L HA 0.260 4.591 4.340 -0.015 0.000 0.278 366 L C 0.516 177.159 176.870 -0.379 0.000 1.113 366 L CA -0.223 54.222 54.840 -0.658 0.000 0.849 366 L CB 0.681 41.875 42.059 -1.441 0.000 1.155 366 L HN 0.359 nan 8.230 nan 0.000 0.452 367 T N -0.290 114.201 114.554 -0.105 0.000 2.932 367 T HA 0.434 4.775 4.350 -0.015 0.000 0.289 367 T C -2.158 172.754 174.700 0.352 0.000 1.039 367 T CA -2.095 60.091 62.100 0.142 0.000 1.024 367 T CB 2.155 71.053 68.868 0.051 0.000 1.090 367 T HN 0.178 nan 8.240 nan 0.000 0.496 368 P HA -0.036 nan 4.420 nan 0.000 0.218 368 P C 1.030 178.434 177.300 0.173 0.000 1.148 368 P CA 0.890 64.115 63.100 0.209 0.000 0.822 368 P CB 0.052 31.785 31.700 0.056 0.000 0.784 369 E N -0.882 119.389 120.200 0.119 0.000 2.209 369 E HA -0.119 4.223 4.350 -0.015 0.000 0.196 369 E C 1.703 178.368 176.600 0.109 0.000 0.993 369 E CA 1.133 57.585 56.400 0.088 0.000 0.819 369 E CB -0.990 28.741 29.700 0.052 0.000 0.745 369 E HN 0.331 nan 8.360 nan 0.000 0.477 370 M N -0.217 119.469 119.600 0.142 0.000 2.686 370 M HA 0.035 4.506 4.480 -0.015 0.000 0.246 370 M C 0.754 177.156 176.300 0.169 0.000 1.096 370 M CA 0.691 56.073 55.300 0.136 0.000 1.076 370 M CB 0.187 32.858 32.600 0.117 0.000 1.504 370 M HN 0.059 nan 8.290 nan 0.000 0.524 371 L N -1.163 120.170 121.223 0.184 0.000 2.728 371 L HA 0.292 4.623 4.340 -0.015 0.000 0.238 371 L C 2.321 179.255 176.870 0.106 0.000 1.143 371 L CA -0.318 54.606 54.840 0.139 0.000 0.937 371 L CB -0.419 41.715 42.059 0.125 0.000 1.225 371 L HN 0.188 nan 8.230 nan 0.000 0.507 372 A N 0.188 123.074 122.820 0.110 0.000 1.972 372 A HA -0.159 4.152 4.320 -0.015 0.000 0.219 372 A C 2.320 179.927 177.584 0.039 0.000 1.169 372 A CA 2.199 54.282 52.037 0.076 0.000 0.635 372 A CB -0.524 18.502 19.000 0.043 0.000 0.810 372 A HN 0.306 nan 8.150 nan 0.000 0.446 373 T N -0.054 114.533 114.554 0.055 0.000 2.857 373 T HA -0.076 4.265 4.350 -0.015 0.000 0.266 373 T C 1.410 176.157 174.700 0.078 0.000 1.048 373 T CA 1.394 63.535 62.100 0.068 0.000 1.139 373 T CB -0.332 68.607 68.868 0.117 0.000 0.874 373 T HN 0.463 nan 8.240 nan 0.000 0.455 374 D N 1.092 121.530 120.400 0.064 0.000 2.144 374 D HA -0.028 4.603 4.640 -0.015 0.000 0.199 374 D C 1.955 178.266 176.300 0.017 0.000 0.984 374 D CA 0.445 54.460 54.000 0.026 0.000 0.834 374 D CB -0.430 40.356 40.800 -0.023 0.000 0.955 374 D HN 0.175 nan 8.370 nan 0.000 0.465 375 L N 0.874 122.099 121.223 0.004 0.000 2.042 375 L HA -0.107 4.224 4.340 -0.015 0.000 0.210 375 L C 2.088 179.063 176.870 0.175 0.000 1.076 375 L CA 1.728 56.605 54.840 0.061 0.000 0.749 375 L CB -0.800 41.326 42.059 0.110 0.000 0.893 375 L HN -0.008 nan 8.230 nan 0.000 0.432 376 A N -0.671 122.213 122.820 0.106 0.000 1.877 376 A HA -0.169 4.142 4.320 -0.015 0.000 0.216 376 A C 2.257 179.899 177.584 0.097 0.000 1.186 376 A CA 1.897 53.983 52.037 0.082 0.000 0.620 376 A CB -0.930 18.081 19.000 0.019 0.000 0.822 376 A HN 0.480 nan 8.150 nan 0.000 0.443 377 L N -1.819 119.465 121.223 0.101 0.000 2.127 377 L HA -0.236 4.095 4.340 -0.015 0.000 0.211 377 L C 2.571 179.472 176.870 0.051 0.000 1.089 377 L CA 1.856 56.741 54.840 0.075 0.000 0.757 377 L CB -0.686 41.401 42.059 0.047 0.000 0.899 377 L HN 0.657 nan 8.230 nan 0.000 0.434 378 Y N 0.513 120.792 120.300 -0.035 0.000 2.207 378 Y HA -0.259 4.282 4.550 -0.015 0.000 0.287 378 Y C 2.241 178.099 175.900 -0.070 0.000 1.156 378 Y CA 1.554 59.627 58.100 -0.045 0.000 1.182 378 Y CB -0.073 38.378 38.460 -0.015 0.000 0.979 378 Y HN 0.034 nan 8.280 nan 0.000 0.521 379 L N -1.270 119.957 121.223 0.007 0.000 2.131 379 L HA -0.151 4.181 4.340 -0.015 0.000 0.206 379 L C 2.353 179.137 176.870 -0.143 0.000 1.087 379 L CA 0.689 55.437 54.840 -0.154 0.000 0.767 379 L CB -0.560 41.404 42.059 -0.158 0.000 0.917 379 L HN 0.100 nan 8.230 nan 0.000 0.441 380 V N 0.075 119.953 119.914 -0.059 0.000 2.392 380 V HA -0.274 3.837 4.120 -0.015 0.000 0.249 380 V C 2.449 178.498 176.094 -0.074 0.000 1.059 380 V CA 1.704 63.989 62.300 -0.024 0.000 1.051 380 V CB -0.649 31.206 31.823 0.054 0.000 0.658 380 V HN 0.429 nan 8.190 nan 0.000 0.455 381 R N 0.115 120.539 120.500 -0.127 0.000 2.280 381 R HA -0.002 4.329 4.340 -0.015 0.000 0.207 381 R C 1.430 177.623 176.300 -0.178 0.000 1.043 381 R CA 0.498 56.511 56.100 -0.145 0.000 1.006 381 R CB -0.060 30.141 30.300 -0.166 0.000 0.885 381 R HN 0.455 nan 8.270 nan 0.000 0.467 382 K N -0.223 120.044 120.400 -0.221 0.000 2.437 382 K HA 0.168 4.479 4.320 -0.015 0.000 0.205 382 K C 0.690 177.211 176.600 -0.131 0.000 1.026 382 K CA 0.559 56.723 56.287 -0.205 0.000 1.153 382 K CB 1.344 33.673 32.500 -0.284 0.000 0.863 382 K HN 0.310 nan 8.250 nan 0.000 0.502 383 G N 1.124 109.864 108.800 -0.100 0.000 2.176 383 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.253 383 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.253 383 G C 0.275 175.145 174.900 -0.051 0.000 0.979 383 G CA 0.010 45.071 45.100 -0.064 0.000 0.641 383 G HN 0.153 nan 8.290 nan 0.000 0.530 384 V N 2.380 122.254 119.914 -0.067 0.000 2.572 384 V HA 0.343 4.454 4.120 -0.015 0.000 0.291 384 V C -1.133 174.959 176.094 -0.003 0.000 1.039 384 V CA -0.914 61.357 62.300 -0.050 0.000 1.055 384 V CB 1.108 32.879 31.823 -0.086 0.000 0.969 384 V HN 0.144 nan 8.190 nan 0.000 0.482 385 P HA 0.037 nan 4.420 nan 0.000 0.269 385 P C 0.568 177.935 177.300 0.112 0.000 1.215 385 P CA -0.180 62.959 63.100 0.065 0.000 0.780 385 P CB 0.378 32.107 31.700 0.048 0.000 0.898 386 F N 3.249 123.202 119.950 0.005 0.000 2.045 386 F HA -0.313 4.205 4.527 -0.015 0.000 0.297 386 F C 2.065 177.892 175.800 0.046 0.000 1.114 386 F CA 2.025 60.041 58.000 0.026 0.000 1.207 386 F CB -0.360 38.648 39.000 0.014 0.000 0.964 386 F HN 0.191 nan 8.300 nan 0.000 0.486 387 R N 0.464 120.935 120.500 -0.049 0.000 2.083 387 R HA -0.158 4.173 4.340 -0.015 0.000 0.237 387 R C 2.316 178.560 176.300 -0.094 0.000 1.137 387 R CA 2.015 58.022 56.100 -0.155 0.000 0.951 387 R CB -0.998 29.281 30.300 -0.035 0.000 0.851 387 R HN 0.518 nan 8.270 nan 0.000 0.434 388 Q N -0.598 119.181 119.800 -0.035 0.000 2.079 388 Q HA -0.028 4.303 4.340 -0.015 0.000 0.200 388 Q C 2.120 178.105 176.000 -0.025 0.000 0.974 388 Q CA 1.488 57.278 55.803 -0.021 0.000 0.840 388 Q CB -0.230 28.499 28.738 -0.014 0.000 0.898 388 Q HN 0.381 nan 8.270 nan 0.000 0.430 389 A N 1.207 124.007 122.820 -0.034 0.000 1.902 389 A HA -0.239 4.072 4.320 -0.015 0.000 0.217 389 A C 2.013 179.588 177.584 -0.015 0.000 1.181 389 A CA 1.604 53.621 52.037 -0.033 0.000 0.623 389 A CB -0.828 18.165 19.000 -0.011 0.000 0.818 389 A HN 0.427 nan 8.150 nan 0.000 0.443 390 H N -0.037 118.921 119.070 -0.187 0.000 2.389 390 H HA -0.082 4.465 4.556 -0.015 0.000 0.299 390 H C 1.921 177.190 175.328 -0.097 0.000 1.081 390 H CA 1.999 57.929 56.048 -0.195 0.000 1.345 390 H CB -0.219 29.287 29.762 -0.427 0.000 1.393 390 H HN 0.414 nan 8.280 nan 0.000 0.520 391 T N 0.741 115.357 114.554 0.104 0.000 2.821 391 T HA -0.028 4.314 4.350 -0.015 0.000 0.267 391 T C 2.244 176.973 174.700 0.050 0.000 1.046 391 T CA 1.129 63.279 62.100 0.082 0.000 1.139 391 T CB -0.456 68.435 68.868 0.040 0.000 0.871 391 T HN 0.480 nan 8.240 nan 0.000 0.454 392 A N 1.102 123.951 122.820 0.049 0.000 1.877 392 A HA -0.110 4.201 4.320 -0.015 0.000 0.216 392 A C 2.575 180.249 177.584 0.150 0.000 1.186 392 A CA 2.155 54.254 52.037 0.103 0.000 0.620 392 A CB -1.168 17.876 19.000 0.073 0.000 0.822 392 A HN 0.445 nan 8.150 nan 0.000 0.443 393 S N -0.648 115.112 115.700 0.100 0.000 2.368 393 S HA -0.057 4.404 4.470 -0.015 0.000 0.225 393 S C 2.057 176.672 174.600 0.024 0.000 1.030 393 S CA 1.772 60.023 58.200 0.086 0.000 0.999 393 S CB -0.754 62.442 63.200 -0.007 0.000 0.844 393 S HN 0.731 nan 8.310 nan 0.000 0.459 394 G N 0.976 109.756 108.800 -0.033 0.000 2.442 394 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.219 394 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.219 394 G C 1.547 176.479 174.900 0.052 0.000 1.141 394 G CA 0.752 45.849 45.100 -0.006 0.000 0.763 394 G HN 0.545 nan 8.290 nan 0.000 0.554 395 K N 0.413 120.849 120.400 0.060 0.000 2.148 395 K HA 0.122 4.434 4.320 -0.015 0.000 0.204 395 K C 2.931 179.588 176.600 0.096 0.000 1.050 395 K CA 0.789 57.120 56.287 0.072 0.000 0.942 395 K CB -0.128 32.409 32.500 0.061 0.000 0.724 395 K HN 0.275 nan 8.250 nan 0.000 0.446 396 A N 1.068 123.933 122.820 0.076 0.000 1.898 396 A HA -0.107 4.204 4.320 -0.015 0.000 0.216 396 A C 2.340 179.935 177.584 0.018 0.000 1.181 396 A CA 1.217 53.268 52.037 0.024 0.000 0.620 396 A CB -0.603 18.396 19.000 -0.003 0.000 0.819 396 A HN 0.051 nan 8.150 nan 0.000 0.442 397 V N -0.062 119.875 119.914 0.039 0.000 2.332 397 V HA -0.286 3.825 4.120 -0.015 0.000 0.248 397 V C 2.561 178.677 176.094 0.035 0.000 1.055 397 V CA 2.242 64.558 62.300 0.027 0.000 1.038 397 V CB -0.959 30.884 31.823 0.033 0.000 0.651 397 V HN 0.801 nan 8.190 nan 0.000 0.450 398 H N -0.460 118.602 119.070 -0.013 0.000 2.357 398 H HA -0.122 4.425 4.556 -0.015 0.000 0.301 398 H C 2.234 177.550 175.328 -0.020 0.000 1.082 398 H CA 2.051 58.092 56.048 -0.011 0.000 1.342 398 H CB 0.049 29.811 29.762 -0.001 0.000 1.389 398 H HN 0.342 nan 8.280 nan 0.000 0.511 399 L N 1.319 122.596 121.223 0.091 0.000 2.017 399 L HA -0.086 4.245 4.340 -0.015 0.000 0.208 399 L C 2.772 179.600 176.870 -0.070 0.000 1.073 399 L CA 2.093 56.947 54.840 0.023 0.000 0.745 399 L CB -1.234 40.845 42.059 0.034 0.000 0.894 399 L HN 0.312 nan 8.230 nan 0.000 0.432 400 A N -0.876 121.898 122.820 -0.076 0.000 1.883 400 A HA -0.300 4.011 4.320 -0.015 0.000 0.217 400 A C 2.345 179.863 177.584 -0.109 0.000 1.186 400 A CA 2.010 53.987 52.037 -0.100 0.000 0.624 400 A CB -0.840 18.097 19.000 -0.105 0.000 0.822 400 A HN 0.621 nan 8.150 nan 0.000 0.444 401 E N -0.502 119.622 120.200 -0.126 0.000 2.058 401 E HA -0.208 4.133 4.350 -0.015 0.000 0.194 401 E C 2.211 178.716 176.600 -0.158 0.000 0.997 401 E CA 2.105 58.421 56.400 -0.139 0.000 0.801 401 E CB -0.236 29.368 29.700 -0.160 0.000 0.746 401 E HN 0.777 nan 8.360 nan 0.000 0.450 402 T N -0.911 113.511 114.554 -0.220 0.000 2.746 402 T HA -0.173 4.168 4.350 -0.015 0.000 0.267 402 T C 1.882 176.520 174.700 -0.103 0.000 1.039 402 T CA 1.491 63.485 62.100 -0.177 0.000 1.142 402 T CB -0.251 68.504 68.868 -0.188 0.000 0.866 402 T HN 0.034 nan 8.240 nan 0.000 0.444 403 K N 1.005 121.349 120.400 -0.094 0.000 2.525 403 K HA 0.198 4.509 4.320 -0.015 0.000 0.192 403 K C 1.414 177.972 176.600 -0.071 0.000 1.029 403 K CA 0.517 56.760 56.287 -0.073 0.000 1.029 403 K CB -0.622 31.835 32.500 -0.072 0.000 0.814 403 K HN 0.625 nan 8.250 nan 0.000 0.503 404 G N 1.510 110.263 108.800 -0.078 0.000 2.160 404 G HA2 -0.260 3.691 3.960 -0.015 0.000 0.251 404 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.251 404 G C 0.154 175.012 174.900 -0.070 0.000 1.008 404 G CA 0.830 45.890 45.100 -0.068 0.000 0.724 404 G HN 0.486 nan 8.290 nan 0.000 0.514 405 I N -3.457 117.063 120.570 -0.082 0.000 3.617 405 I HA 0.948 5.109 4.170 -0.015 0.000 0.283 405 I C 0.456 176.513 176.117 -0.101 0.000 1.160 405 I CA -0.641 60.605 61.300 -0.091 0.000 1.084 405 I CB 1.582 39.519 38.000 -0.106 0.000 1.365 405 I HN 0.170 nan 8.210 nan 0.000 0.494 406 T N -1.141 113.339 114.554 -0.123 0.000 2.940 406 T HA 0.446 4.787 4.350 -0.015 0.000 0.288 406 T C 1.206 175.778 174.700 -0.212 0.000 1.033 406 T CA -0.526 61.495 62.100 -0.132 0.000 1.033 406 T CB 1.863 70.665 68.868 -0.110 0.000 1.079 406 T HN 0.763 nan 8.240 nan 0.000 0.496 407 I N 0.361 120.800 120.570 -0.217 0.000 2.335 407 I HA -0.201 3.960 4.170 -0.015 0.000 0.251 407 I C 1.822 177.470 176.117 -0.782 0.000 1.129 407 I CA 1.959 63.062 61.300 -0.328 0.000 1.402 407 I CB -1.049 36.870 38.000 -0.135 0.000 1.069 407 I HN 0.826 nan 8.210 nan 0.000 0.424 408 N N 0.900 119.026 118.700 -0.957 0.000 2.573 408 N HA -0.101 4.631 4.740 -0.015 0.000 0.187 408 N C 1.471 176.548 175.510 -0.723 0.000 1.107 408 N CA 0.289 52.478 53.050 -1.435 0.000 0.918 408 N CB -0.052 37.968 38.487 -0.778 0.000 0.966 408 N HN 0.329 nan 8.380 nan 0.000 0.448 409 K N 0.374 120.490 120.400 -0.473 0.000 2.354 409 K HA 0.213 4.524 4.320 -0.015 0.000 0.194 409 K C 0.418 176.868 176.600 -0.250 0.000 1.038 409 K CA -0.141 55.973 56.287 -0.289 0.000 1.052 409 K CB 0.360 32.740 32.500 -0.201 0.000 0.861 409 K HN 0.249 nan 8.250 nan 0.000 0.535 410 L N 2.822 123.870 121.223 -0.292 0.000 2.514 410 L HA -0.046 4.285 4.340 -0.015 0.000 0.280 410 L C 1.051 177.803 176.870 -0.196 0.000 1.223 410 L CA -0.015 54.692 54.840 -0.222 0.000 0.864 410 L CB 0.211 42.126 42.059 -0.241 0.000 1.118 410 L HN 0.108 nan 8.230 nan 0.000 0.494 411 S N 2.190 117.806 115.700 -0.140 0.000 2.645 411 S HA 0.156 4.617 4.470 -0.015 0.000 0.266 411 S C 0.767 175.302 174.600 -0.109 0.000 1.258 411 S CA -0.803 57.332 58.200 -0.108 0.000 0.990 411 S CB 1.292 64.448 63.200 -0.075 0.000 0.967 411 S HN 0.550 nan 8.310 nan 0.000 0.556 412 L N 0.983 122.160 121.223 -0.076 0.000 2.042 412 L HA -0.041 4.290 4.340 -0.015 0.000 0.210 412 L C 2.565 179.414 176.870 -0.036 0.000 1.076 412 L CA 2.292 57.099 54.840 -0.055 0.000 0.749 412 L CB -1.250 40.800 42.059 -0.016 0.000 0.893 412 L HN 1.028 nan 8.230 nan 0.000 0.432 413 E N -0.849 119.334 120.200 -0.028 0.000 2.085 413 E HA -0.266 4.075 4.350 -0.015 0.000 0.194 413 E C 1.745 178.332 176.600 -0.021 0.000 0.994 413 E CA 1.533 57.926 56.400 -0.012 0.000 0.801 413 E CB -0.057 29.635 29.700 -0.013 0.000 0.743 413 E HN 0.555 nan 8.360 nan 0.000 0.453 414 D N 0.519 120.889 120.400 -0.051 0.000 2.092 414 D HA -0.188 4.443 4.640 -0.015 0.000 0.193 414 D C 2.166 178.422 176.300 -0.072 0.000 0.994 414 D CA 1.060 55.023 54.000 -0.061 0.000 0.828 414 D CB -0.316 40.428 40.800 -0.093 0.000 0.963 414 D HN 0.265 nan 8.370 nan 0.000 0.450 415 L N 0.525 121.662 121.223 -0.144 0.000 2.046 415 L HA -0.151 4.180 4.340 -0.015 0.000 0.208 415 L C 2.435 179.337 176.870 0.053 0.000 1.077 415 L CA 1.117 55.807 54.840 -0.250 0.000 0.747 415 L CB -0.258 41.447 42.059 -0.590 0.000 0.896 415 L HN -0.031 nan 8.230 nan 0.000 0.432 416 K N -0.071 120.381 120.400 0.086 0.000 2.147 416 K HA -0.141 4.170 4.320 -0.015 0.000 0.205 416 K C 2.260 178.933 176.600 0.122 0.000 1.049 416 K CA 1.577 57.957 56.287 0.154 0.000 0.936 416 K CB -0.171 32.389 32.500 0.100 0.000 0.722 416 K HN 0.369 nan 8.250 nan 0.000 0.446 417 S N 0.476 116.221 115.700 0.074 0.000 2.500 417 S HA -0.077 4.384 4.470 -0.015 0.000 0.239 417 S C 1.741 176.390 174.600 0.081 0.000 0.989 417 S CA 0.793 59.029 58.200 0.059 0.000 0.951 417 S CB -0.297 62.922 63.200 0.032 0.000 0.759 417 S HN 0.216 nan 8.310 nan 0.000 0.523 418 I N -0.086 120.563 120.570 0.130 0.000 3.039 418 I HA 0.213 4.374 4.170 -0.015 0.000 0.270 418 I C 0.992 177.228 176.117 0.197 0.000 1.150 418 I CA 0.330 61.730 61.300 0.167 0.000 1.448 418 I CB 0.438 38.567 38.000 0.214 0.000 1.197 418 I HN 0.331 nan 8.210 nan 0.000 0.450 419 S N -0.663 115.209 115.700 0.286 0.000 2.533 419 S HA 0.379 4.840 4.470 -0.015 0.000 0.271 419 S C -2.332 172.356 174.600 0.146 0.000 1.143 419 S CA -1.102 57.184 58.200 0.144 0.000 0.891 419 S CB 1.749 64.913 63.200 -0.060 0.000 1.105 419 S HN -0.230 nan 8.310 nan 0.000 0.468 420 P HA 0.068 nan 4.420 nan 0.000 0.222 420 P C 0.964 178.298 177.300 0.056 0.000 1.153 420 P CA 0.665 63.804 63.100 0.065 0.000 0.798 420 P CB 0.182 31.901 31.700 0.032 0.000 0.796 421 Q N -1.555 118.231 119.800 -0.024 0.000 2.364 421 Q HA -0.013 4.318 4.340 -0.015 0.000 0.207 421 Q C 0.070 176.113 176.000 0.072 0.000 0.970 421 Q CA 0.608 56.381 55.803 -0.050 0.000 0.888 421 Q CB -0.779 27.857 28.738 -0.169 0.000 0.951 421 Q HN 0.201 nan 8.270 nan 0.000 0.469 422 F N 0.550 120.601 119.950 0.169 0.000 2.494 422 F HA 0.149 4.667 4.527 -0.015 0.000 0.369 422 F C 0.544 176.425 175.800 0.135 0.000 1.098 422 F CA -0.117 57.995 58.000 0.186 0.000 1.154 422 F CB 0.491 39.533 39.000 0.069 0.000 1.103 422 F HN -0.240 nan 8.300 nan 0.000 0.549 423 S N 0.598 116.536 115.700 0.396 0.000 2.739 423 S HA 0.240 4.702 4.470 -0.015 0.000 0.306 423 S C 1.073 175.774 174.600 0.168 0.000 1.115 423 S CA -0.277 58.064 58.200 0.235 0.000 0.985 423 S CB 1.627 64.952 63.200 0.209 0.000 1.133 423 S HN 0.641 nan 8.310 nan 0.000 0.541 424 S N 1.467 117.231 115.700 0.106 0.000 2.400 424 S HA -0.213 4.248 4.470 -0.015 0.000 0.232 424 S C 1.332 175.969 174.600 0.063 0.000 1.025 424 S CA 1.801 60.039 58.200 0.063 0.000 0.993 424 S CB -0.848 62.380 63.200 0.047 0.000 0.808 424 S HN 0.852 nan 8.310 nan 0.000 0.478 425 D N 1.623 122.087 120.400 0.107 0.000 2.354 425 D HA -0.064 4.567 4.640 -0.015 0.000 0.216 425 D C 1.739 178.089 176.300 0.082 0.000 0.970 425 D CA 0.803 54.871 54.000 0.115 0.000 0.905 425 D CB -0.858 40.039 40.800 0.161 0.000 0.903 425 D HN 0.397 nan 8.370 nan 0.000 0.508 426 V N 1.304 121.200 119.914 -0.029 0.000 2.688 426 V HA -0.271 3.840 4.120 -0.015 0.000 0.256 426 V C 2.359 178.319 176.094 -0.224 0.000 1.084 426 V CA 2.439 64.487 62.300 -0.420 0.000 1.103 426 V CB -0.864 30.664 31.823 -0.492 0.000 0.688 426 V HN 0.477 nan 8.190 nan 0.000 0.480 427 S N -0.898 114.782 115.700 -0.034 0.000 2.440 427 S HA -0.288 4.173 4.470 -0.015 0.000 0.238 427 S C 1.747 176.350 174.600 0.004 0.000 1.010 427 S CA 1.638 59.886 58.200 0.079 0.000 0.972 427 S CB -0.549 62.683 63.200 0.053 0.000 0.774 427 S HN 0.797 nan 8.310 nan 0.000 0.501 428 Q N 0.359 120.122 119.800 -0.062 0.000 2.364 428 Q HA 0.041 4.372 4.340 -0.015 0.000 0.207 428 Q C 2.042 177.933 176.000 -0.181 0.000 0.970 428 Q CA 1.009 56.768 55.803 -0.074 0.000 0.888 428 Q CB -0.322 28.406 28.738 -0.017 0.000 0.951 428 Q HN 0.543 nan 8.270 nan 0.000 0.469 429 V N 0.081 119.763 119.914 -0.387 0.000 2.427 429 V HA -0.176 3.935 4.120 -0.015 0.000 0.248 429 V C 0.877 176.548 176.094 -0.705 0.000 1.051 429 V CA 1.300 63.233 62.300 -0.611 0.000 1.048 429 V CB -0.301 30.915 31.823 -1.012 0.000 0.666 429 V HN 0.254 nan 8.190 nan 0.000 0.456 430 F N 1.965 121.805 119.950 -0.183 0.000 2.640 430 F HA 0.364 4.882 4.527 -0.015 0.000 0.354 430 F C 0.596 176.189 175.800 -0.345 0.000 1.213 430 F CA 0.092 57.927 58.000 -0.274 0.000 1.314 430 F CB -0.409 38.456 39.000 -0.225 0.000 1.679 430 F HN 0.112 nan 8.300 nan 0.000 0.622 431 N N 1.080 119.588 118.700 -0.321 0.000 2.503 431 N HA 0.108 4.839 4.740 -0.015 0.000 0.287 431 N C 0.090 175.430 175.510 -0.284 0.000 1.096 431 N CA -0.398 52.479 53.050 -0.287 0.000 0.936 431 N CB 0.687 39.104 38.487 -0.117 0.000 1.570 431 N HN 0.190 nan 8.380 nan 0.000 0.504 432 F N 1.558 121.529 119.950 0.035 0.000 2.293 432 F HA -0.078 4.441 4.527 -0.015 0.000 0.300 432 F C 2.260 178.080 175.800 0.034 0.000 1.086 432 F CA 0.598 58.617 58.000 0.032 0.000 1.375 432 F CB 0.273 39.285 39.000 0.021 0.000 1.045 432 F HN 0.306 nan 8.300 nan 0.000 0.516 433 V N 0.263 120.274 119.914 0.162 0.000 2.358 433 V HA -0.264 3.847 4.120 -0.015 0.000 0.246 433 V C 2.006 178.148 176.094 0.080 0.000 1.047 433 V CA 1.770 64.138 62.300 0.113 0.000 1.035 433 V CB -0.576 31.294 31.823 0.079 0.000 0.658 433 V HN 0.315 nan 8.190 nan 0.000 0.452 434 N N -0.078 118.644 118.700 0.036 0.000 2.166 434 N HA -0.146 4.585 4.740 -0.015 0.000 0.186 434 N C 2.122 177.645 175.510 0.022 0.000 1.019 434 N CA 1.679 54.734 53.050 0.008 0.000 0.856 434 N CB -0.522 37.945 38.487 -0.034 0.000 0.993 434 N HN 0.433 nan 8.380 nan 0.000 0.426 435 S N 0.561 116.292 115.700 0.051 0.000 2.351 435 S HA -0.125 4.336 4.470 -0.015 0.000 0.220 435 S C 2.118 176.842 174.600 0.206 0.000 1.035 435 S CA 1.930 60.197 58.200 0.112 0.000 1.031 435 S CB -0.469 62.841 63.200 0.184 0.000 0.928 435 S HN 0.228 nan 8.310 nan 0.000 0.433 436 V N 0.069 120.119 119.914 0.227 0.000 2.626 436 V HA 0.052 4.163 4.120 -0.015 0.000 0.252 436 V C 1.978 178.223 176.094 0.253 0.000 1.067 436 V CA 1.726 64.200 62.300 0.289 0.000 1.081 436 V CB -0.919 31.014 31.823 0.182 0.000 0.686 436 V HN 0.321 nan 8.190 nan 0.000 0.468 437 E N 0.656 120.933 120.200 0.130 0.000 2.472 437 E HA -0.137 4.204 4.350 -0.015 0.000 0.200 437 E C 2.160 178.764 176.600 0.007 0.000 1.046 437 E CA 0.859 57.303 56.400 0.073 0.000 0.871 437 E CB -0.142 29.584 29.700 0.043 0.000 0.806 437 E HN 0.797 nan 8.360 nan 0.000 0.533 438 Q N -0.634 119.119 119.800 -0.079 0.000 2.230 438 Q HA -0.095 4.237 4.340 -0.015 0.000 0.202 438 Q C 0.241 176.028 176.000 -0.354 0.000 0.963 438 Q CA 0.716 56.344 55.803 -0.290 0.000 0.866 438 Q CB -0.022 28.377 28.738 -0.564 0.000 0.931 438 Q HN 0.367 nan 8.270 nan 0.000 0.452 439 Y N 0.727 121.040 120.300 0.021 0.000 2.930 439 Y HA 0.043 4.584 4.550 -0.015 0.000 0.386 439 Y C 1.425 177.332 175.900 0.012 0.000 1.185 439 Y CA 0.125 58.236 58.100 0.017 0.000 1.922 439 Y CB -0.425 38.048 38.460 0.022 0.000 2.006 439 Y HN 0.112 nan 8.280 nan 0.000 0.431 440 T N -2.722 111.873 114.554 0.069 0.000 3.067 440 T HA 0.189 4.530 4.350 -0.015 0.000 0.261 440 T C 1.191 175.919 174.700 0.045 0.000 1.110 440 T CA 0.181 62.310 62.100 0.049 0.000 1.113 440 T CB -0.068 68.809 68.868 0.014 0.000 0.917 440 T HN 0.411 nan 8.240 nan 0.000 0.499 441 A N 1.911 124.761 122.820 0.050 0.000 2.531 441 A HA 0.438 4.749 4.320 -0.015 0.000 0.236 441 A C 0.510 178.121 177.584 0.046 0.000 1.062 441 A CA -0.473 51.588 52.037 0.041 0.000 0.760 441 A CB -0.407 18.622 19.000 0.048 0.000 0.995 441 A HN 0.613 nan 8.150 nan 0.000 0.501 442 L N 1.856 123.095 121.223 0.027 0.000 2.667 442 L HA 0.160 4.491 4.340 -0.015 0.000 0.278 442 L C 1.592 178.474 176.870 0.020 0.000 1.217 442 L CA 1.488 56.340 54.840 0.020 0.000 0.935 442 L CB -0.345 41.720 42.059 0.010 0.000 1.193 442 L HN 1.265 nan 8.230 nan 0.000 0.493 443 G N 2.013 110.822 108.800 0.015 0.000 2.232 443 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.226 443 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.226 443 G C 0.548 175.453 174.900 0.008 0.000 0.996 443 G CA -0.233 44.868 45.100 0.003 0.000 0.626 443 G HN 1.003 nan 8.290 nan 0.000 0.509 444 G N -0.876 107.951 108.800 0.045 0.000 2.653 444 G HA2 0.440 4.391 3.960 -0.015 0.000 0.265 444 G HA3 0.440 4.391 3.960 -0.015 0.000 0.265 444 G C 0.972 175.901 174.900 0.049 0.000 1.237 444 G CA 1.055 46.196 45.100 0.068 0.000 0.946 444 G HN 0.745 nan 8.290 nan 0.000 0.522 445 T N -0.584 113.996 114.554 0.043 0.000 3.169 445 T HA 0.402 4.743 4.350 -0.015 0.000 0.250 445 T C 1.236 175.997 174.700 0.102 0.000 1.111 445 T CA 0.585 62.710 62.100 0.040 0.000 1.010 445 T CB -0.873 67.984 68.868 -0.020 0.000 0.984 445 T HN 0.803 nan 8.240 nan 0.000 0.537 446 A N 1.133 124.039 122.820 0.143 0.000 2.483 446 A HA 0.307 4.618 4.320 -0.015 0.000 0.238 446 A C 1.555 179.185 177.584 0.076 0.000 1.070 446 A CA -0.077 52.031 52.037 0.119 0.000 0.770 446 A CB 0.140 19.203 19.000 0.106 0.000 1.008 446 A HN 0.561 nan 8.150 nan 0.000 0.497 447 K N 1.361 121.801 120.400 0.067 0.000 2.089 447 K HA -0.223 4.089 4.320 -0.015 0.000 0.210 447 K C 2.102 178.726 176.600 0.040 0.000 1.048 447 K CA 2.343 58.662 56.287 0.052 0.000 0.926 447 K CB -0.202 32.328 32.500 0.049 0.000 0.714 447 K HN 0.880 nan 8.250 nan 0.000 0.448 448 S N -0.496 115.227 115.700 0.037 0.000 2.402 448 S HA -0.135 4.326 4.470 -0.015 0.000 0.229 448 S C 2.125 176.741 174.600 0.026 0.000 1.021 448 S CA 1.510 59.726 58.200 0.028 0.000 0.974 448 S CB -0.331 62.884 63.200 0.024 0.000 0.800 448 S HN 0.361 nan 8.310 nan 0.000 0.484 449 S N 0.780 116.501 115.700 0.034 0.000 2.368 449 S HA -0.019 4.443 4.470 -0.015 0.000 0.224 449 S C 1.836 176.447 174.600 0.018 0.000 1.029 449 S CA 1.163 59.381 58.200 0.029 0.000 0.988 449 S CB -0.635 62.591 63.200 0.043 0.000 0.838 449 S HN 0.424 nan 8.310 nan 0.000 0.462 450 V N 1.550 121.477 119.914 0.021 0.000 2.407 450 V HA -0.128 3.983 4.120 -0.015 0.000 0.248 450 V C 2.644 178.743 176.094 0.008 0.000 1.055 450 V CA 2.251 64.558 62.300 0.011 0.000 1.049 450 V CB -1.310 30.526 31.823 0.021 0.000 0.662 450 V HN 0.552 nan 8.190 nan 0.000 0.455 451 T N -0.528 114.035 114.554 0.015 0.000 2.708 451 T HA -0.200 4.141 4.350 -0.015 0.000 0.266 451 T C 1.979 176.683 174.700 0.006 0.000 1.037 451 T CA 2.110 64.217 62.100 0.013 0.000 1.146 451 T CB -0.394 68.484 68.868 0.016 0.000 0.865 451 T HN 0.529 nan 8.240 nan 0.000 0.435 452 T N 2.314 116.872 114.554 0.006 0.000 2.684 452 T HA -0.141 4.200 4.350 -0.015 0.000 0.267 452 T C 2.173 176.871 174.700 -0.004 0.000 1.036 452 T CA 1.262 63.363 62.100 0.002 0.000 1.148 452 T CB -0.332 68.538 68.868 0.004 0.000 0.863 452 T HN 0.484 nan 8.240 nan 0.000 0.436 453 Q N 0.167 119.962 119.800 -0.008 0.000 2.096 453 Q HA -0.049 4.282 4.340 -0.015 0.000 0.204 453 Q C 2.377 178.365 176.000 -0.020 0.000 0.982 453 Q CA 1.310 57.102 55.803 -0.019 0.000 0.850 453 Q CB -0.415 28.306 28.738 -0.029 0.000 0.901 453 Q HN 0.525 nan 8.270 nan 0.000 0.422 454 I N 0.864 121.425 120.570 -0.015 0.000 2.208 454 I HA -0.298 3.863 4.170 -0.015 0.000 0.245 454 I C 2.031 178.143 176.117 -0.009 0.000 1.097 454 I CA 1.396 62.688 61.300 -0.013 0.000 1.363 454 I CB -0.265 37.732 38.000 -0.005 0.000 1.051 454 I HN 0.241 nan 8.210 nan 0.000 0.413 455 E N 0.391 120.588 120.200 -0.005 0.000 2.077 455 E HA -0.260 4.082 4.350 -0.015 0.000 0.193 455 E C 2.222 178.818 176.600 -0.006 0.000 0.989 455 E CA 1.076 57.474 56.400 -0.003 0.000 0.800 455 E CB -0.138 29.561 29.700 -0.001 0.000 0.746 455 E HN 0.578 nan 8.360 nan 0.000 0.452 456 Q N 0.110 119.904 119.800 -0.009 0.000 2.119 456 Q HA -0.136 4.195 4.340 -0.015 0.000 0.201 456 Q C 2.036 178.028 176.000 -0.013 0.000 0.972 456 Q CA 0.767 56.563 55.803 -0.011 0.000 0.847 456 Q CB 0.037 28.767 28.738 -0.013 0.000 0.903 456 Q HN 0.157 nan 8.270 nan 0.000 0.433 457 L N 0.486 121.698 121.223 -0.017 0.000 2.156 457 L HA -0.102 4.229 4.340 -0.015 0.000 0.208 457 L C 2.122 178.984 176.870 -0.013 0.000 1.095 457 L CA 1.585 56.413 54.840 -0.020 0.000 0.770 457 L CB -0.508 41.534 42.059 -0.029 0.000 0.914 457 L HN 0.088 nan 8.230 nan 0.000 0.439 458 R N -0.937 119.557 120.500 -0.010 0.000 2.092 458 R HA -0.122 4.210 4.340 -0.015 0.000 0.231 458 R C 2.125 178.422 176.300 -0.005 0.000 1.119 458 R CA 0.783 56.879 56.100 -0.006 0.000 0.970 458 R CB -0.084 30.214 30.300 -0.003 0.000 0.864 458 R HN 0.281 nan 8.270 nan 0.000 0.440 459 E N 0.922 121.118 120.200 -0.006 0.000 2.031 459 E HA -0.178 4.163 4.350 -0.015 0.000 0.193 459 E C 2.074 178.671 176.600 -0.006 0.000 0.994 459 E CA 1.101 57.498 56.400 -0.005 0.000 0.800 459 E CB -0.189 29.508 29.700 -0.005 0.000 0.752 459 E HN 0.300 nan 8.360 nan 0.000 0.447 460 L N 0.165 121.384 121.223 -0.007 0.000 2.042 460 L HA -0.209 4.122 4.340 -0.015 0.000 0.210 460 L C 2.708 179.575 176.870 -0.005 0.000 1.076 460 L CA 1.114 55.951 54.840 -0.006 0.000 0.749 460 L CB -0.285 41.769 42.059 -0.008 0.000 0.893 460 L HN 0.210 nan 8.230 nan 0.000 0.432 461 M N -0.736 118.861 119.600 -0.005 0.000 2.117 461 M HA -0.267 4.204 4.480 -0.015 0.000 0.262 461 M C 2.349 178.646 176.300 -0.005 0.000 1.065 461 M CA 1.695 56.993 55.300 -0.003 0.000 1.114 461 M CB -0.399 32.199 32.600 -0.003 0.000 1.361 461 M HN 0.166 nan 8.290 nan 0.000 0.408 462 K N 0.674 121.071 120.400 -0.005 0.000 2.026 462 K HA -0.186 4.125 4.320 -0.015 0.000 0.208 462 K C 1.894 178.489 176.600 -0.008 0.000 1.048 462 K CA 1.318 57.601 56.287 -0.006 0.000 0.929 462 K CB 0.124 32.621 32.500 -0.005 0.000 0.713 462 K HN 0.069 nan 8.250 nan 0.000 0.439 463 K N 0.917 121.313 120.400 -0.007 0.000 2.097 463 K HA -0.130 4.181 4.320 -0.015 0.000 0.205 463 K C 2.186 178.781 176.600 -0.010 0.000 1.050 463 K CA 1.429 57.711 56.287 -0.008 0.000 0.938 463 K CB -0.300 32.196 32.500 -0.006 0.000 0.718 463 K HN 0.425 nan 8.250 nan 0.000 0.442 464 Q N 0.580 120.374 119.800 -0.009 0.000 2.083 464 Q HA -0.041 4.290 4.340 -0.015 0.000 0.198 464 Q C 2.039 178.029 176.000 -0.016 0.000 0.969 464 Q CA 0.810 56.607 55.803 -0.011 0.000 0.838 464 Q CB 0.026 28.761 28.738 -0.005 0.000 0.900 464 Q HN 0.076 nan 8.270 nan 0.000 0.436 465 K N 1.232 121.623 120.400 -0.014 0.000 2.074 465 K HA -0.192 4.119 4.320 -0.015 0.000 0.209 465 K C 1.779 178.366 176.600 -0.021 0.000 1.048 465 K CA 1.513 57.790 56.287 -0.018 0.000 0.926 465 K CB -0.043 32.448 32.500 -0.014 0.000 0.713 465 K HN 0.344 nan 8.250 nan 0.000 0.444 466 E N 0.382 120.571 120.200 -0.018 0.000 2.046 466 E HA -0.118 4.223 4.350 -0.015 0.000 0.190 466 E C 1.534 178.121 176.600 -0.022 0.000 0.982 466 E CA 0.759 57.148 56.400 -0.019 0.000 0.800 466 E CB -0.166 29.525 29.700 -0.015 0.000 0.756 466 E HN 0.400 nan 8.360 nan 0.000 0.449 467 Q N 0.000 119.788 119.800 -0.021 0.000 2.315 467 Q HA 0.000 4.331 4.340 -0.015 0.000 0.214 467 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 467 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 467 Q HN 0.000 nan 8.270 nan 0.000 0.481