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 1m15_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDQATLDKLE AGFKKLQEAS DCKSLLKKHL TKDVFDSIKN KKTGMGATLL DATA SEQUENCE DVIQSGVENL DSGVGIYAPD AESYRTFGPL FDPIIDDYHG GFKLTDKHPP DATA SEQUENCE KQWGDINTLV GLDPAGQFII STRVRCGRSL QGYPFNPCLT AEQYKEMEEK DATA SEQUENCE VSSTLSSMED ELKGTYYPLT GMSKATQQQL IDDHFLFKEG DRFLQTANAC DATA SEQUENCE RYWPTGRGIF HNDAKTFLVW VNEEDHLRII SMQKGGDLKT VYKRLVTAVD DATA SEQUENCE NIESKLPFSH DDRFGFLTFC PTNLGTTMRA SVHIQLPKLA KDRKVLEDIA DATA SEQUENCE SKFNLQVRGT RGEHTESEGG VYDISNKRRL GLTEYQAVRE MQDGILEMIK DATA SEQUENCE MEKAAA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.112 176.094 0.030 0.000 1.182 2 V CA 0.000 62.324 62.300 0.040 0.000 1.235 2 V CB 0.000 31.852 31.823 0.048 0.000 1.184 3 D N 2.716 123.136 120.400 0.034 0.000 2.362 3 D HA 0.105 4.743 4.640 -0.003 0.000 0.242 3 D C 0.759 177.076 176.300 0.028 0.000 1.132 3 D CA -0.349 53.669 54.000 0.029 0.000 0.907 3 D CB 1.901 42.720 40.800 0.031 0.000 1.195 3 D HN 0.541 nan 8.370 nan 0.000 0.429 4 Q N 1.860 121.675 119.800 0.025 0.000 2.135 4 Q HA -0.176 4.162 4.340 -0.003 0.000 0.204 4 Q C 2.051 178.070 176.000 0.031 0.000 0.981 4 Q CA 2.463 58.282 55.803 0.025 0.000 0.856 4 Q CB -0.634 28.117 28.738 0.022 0.000 0.902 4 Q HN 0.684 nan 8.270 nan 0.000 0.425 5 A N -1.109 121.730 122.820 0.031 0.000 1.933 5 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 5 A C 2.271 179.879 177.584 0.040 0.000 1.175 5 A CA 1.936 53.993 52.037 0.033 0.000 0.628 5 A CB -0.874 18.144 19.000 0.030 0.000 0.814 5 A HN 0.464 nan 8.150 nan 0.000 0.444 6 T N 0.279 114.858 114.554 0.042 0.000 2.857 6 T HA 0.010 4.358 4.350 -0.003 0.000 0.266 6 T C 1.785 176.520 174.700 0.058 0.000 1.048 6 T CA 1.218 63.347 62.100 0.049 0.000 1.139 6 T CB -0.315 68.582 68.868 0.048 0.000 0.874 6 T HN 0.375 nan 8.240 nan 0.000 0.455 7 L N 0.956 122.208 121.223 0.049 0.000 2.046 7 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 7 L C 2.493 179.413 176.870 0.084 0.000 1.077 7 L CA 1.140 56.011 54.840 0.053 0.000 0.747 7 L CB -0.658 41.416 42.059 0.025 0.000 0.896 7 L HN 0.158 nan 8.230 nan 0.000 0.432 8 D N 0.592 121.033 120.400 0.067 0.000 2.106 8 D HA -0.200 4.438 4.640 -0.003 0.000 0.191 8 D C 2.180 178.530 176.300 0.083 0.000 0.997 8 D CA 1.413 55.455 54.000 0.070 0.000 0.834 8 D CB -0.147 40.683 40.800 0.049 0.000 0.956 8 D HN 0.269 nan 8.370 nan 0.000 0.448 9 K N 0.110 120.554 120.400 0.074 0.000 2.097 9 K HA -0.062 4.256 4.320 -0.003 0.000 0.206 9 K C 2.351 179.016 176.600 0.107 0.000 1.049 9 K CA 0.486 56.816 56.287 0.072 0.000 0.933 9 K CB -0.120 32.413 32.500 0.055 0.000 0.717 9 K HN 0.128 nan 8.250 nan 0.000 0.442 10 L N 1.042 122.356 121.223 0.153 0.000 2.027 10 L HA -0.190 4.148 4.340 -0.003 0.000 0.206 10 L C 2.399 179.473 176.870 0.341 0.000 1.074 10 L CA 1.117 56.120 54.840 0.271 0.000 0.745 10 L CB -0.320 41.928 42.059 0.315 0.000 0.898 10 L HN 0.179 nan 8.230 nan 0.000 0.433 11 E N 0.186 120.583 120.200 0.328 0.000 2.118 11 E HA -0.240 4.108 4.350 -0.003 0.000 0.195 11 E C 2.224 178.911 176.600 0.145 0.000 0.992 11 E CA 1.471 58.033 56.400 0.270 0.000 0.804 11 E CB -0.239 29.583 29.700 0.203 0.000 0.741 11 E HN 0.507 nan 8.360 nan 0.000 0.458 12 A N 1.053 123.936 122.820 0.105 0.000 1.930 12 A HA -0.014 4.304 4.320 -0.003 0.000 0.217 12 A C 2.483 180.080 177.584 0.022 0.000 1.175 12 A CA 1.678 53.747 52.037 0.054 0.000 0.627 12 A CB -0.870 18.155 19.000 0.041 0.000 0.815 12 A HN 0.329 nan 8.150 nan 0.000 0.443 13 G N -1.226 107.596 108.800 0.036 0.000 2.402 13 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.216 13 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.216 13 G C 1.451 176.305 174.900 -0.076 0.000 1.162 13 G CA 1.059 46.154 45.100 -0.008 0.000 0.777 13 G HN 0.485 nan 8.290 nan 0.000 0.539 14 F N 1.581 121.371 119.950 -0.265 0.000 2.095 14 F HA -0.038 4.487 4.527 -0.003 0.000 0.298 14 F C 2.575 178.212 175.800 -0.271 0.000 1.104 14 F CA 2.153 59.879 58.000 -0.457 0.000 1.232 14 F CB -0.102 38.263 39.000 -1.058 0.000 0.987 14 F HN 0.135 nan 8.300 nan 0.000 0.475 15 K N 0.639 120.965 120.400 -0.124 0.000 2.032 15 K HA -0.286 4.032 4.320 -0.003 0.000 0.209 15 K C 2.357 178.849 176.600 -0.180 0.000 1.048 15 K CA 1.945 58.154 56.287 -0.130 0.000 0.927 15 K CB -0.338 32.158 32.500 -0.008 0.000 0.712 15 K HN 0.297 nan 8.250 nan 0.000 0.441 16 K N 0.634 120.952 120.400 -0.136 0.000 2.063 16 K HA -0.136 4.182 4.320 -0.003 0.000 0.208 16 K C 2.116 178.615 176.600 -0.168 0.000 1.048 16 K CA 1.361 57.576 56.287 -0.120 0.000 0.928 16 K CB -0.085 32.366 32.500 -0.082 0.000 0.713 16 K HN 0.159 nan 8.250 nan 0.000 0.442 17 L N 0.716 121.796 121.223 -0.238 0.000 2.046 17 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 17 L C 2.621 179.312 176.870 -0.298 0.000 1.077 17 L CA 0.923 55.607 54.840 -0.260 0.000 0.747 17 L CB -0.378 41.491 42.059 -0.317 0.000 0.896 17 L HN 0.245 nan 8.230 nan 0.000 0.432 18 Q N 0.063 119.610 119.800 -0.423 0.000 2.124 18 Q HA -0.205 4.133 4.340 -0.003 0.000 0.202 18 Q C 2.010 177.889 176.000 -0.202 0.000 0.977 18 Q CA 1.409 56.999 55.803 -0.356 0.000 0.850 18 Q CB -0.271 28.223 28.738 -0.407 0.000 0.901 18 Q HN 0.557 nan 8.270 nan 0.000 0.429 19 E N 0.261 120.359 120.200 -0.169 0.000 2.274 19 E HA 0.053 4.402 4.350 -0.003 0.000 0.194 19 E C 0.122 176.667 176.600 -0.093 0.000 0.996 19 E CA 0.375 56.710 56.400 -0.108 0.000 0.840 19 E CB 0.122 29.770 29.700 -0.087 0.000 0.772 19 E HN 0.168 nan 8.360 nan 0.000 0.491 20 A N 1.231 123.988 122.820 -0.105 0.000 2.906 20 A HA 0.127 4.445 4.320 -0.003 0.000 0.289 20 A C 1.097 178.635 177.584 -0.076 0.000 1.675 20 A CA -0.087 51.901 52.037 -0.082 0.000 1.372 20 A CB -0.053 18.898 19.000 -0.082 0.000 1.091 20 A HN 0.014 nan 8.150 nan 0.000 0.579 21 S N 1.020 116.682 115.700 -0.063 0.000 2.419 21 S HA -0.097 4.371 4.470 -0.003 0.000 0.233 21 S C 0.833 175.404 174.600 -0.049 0.000 1.016 21 S CA 1.412 59.578 58.200 -0.057 0.000 0.974 21 S CB -0.034 63.139 63.200 -0.045 0.000 0.786 21 S HN 0.762 nan 8.310 nan 0.000 0.492 22 D N 0.207 120.582 120.400 -0.042 0.000 2.402 22 D HA 0.166 4.804 4.640 -0.003 0.000 0.216 22 D C 0.112 176.392 176.300 -0.033 0.000 1.128 22 D CA -0.073 53.906 54.000 -0.034 0.000 0.833 22 D CB 0.006 40.792 40.800 -0.025 0.000 0.971 22 D HN 0.283 nan 8.370 nan 0.000 0.503 23 C N 1.407 120.681 119.300 -0.043 0.000 2.637 23 C HA 0.186 4.644 4.460 -0.003 0.000 0.418 23 C C 1.217 176.181 174.990 -0.043 0.000 1.319 23 C CA -0.114 58.880 59.018 -0.040 0.000 1.949 23 C CB -0.244 27.462 27.740 -0.056 0.000 2.639 23 C HN 0.157 nan 8.230 nan 0.000 0.594 24 K N 3.672 124.054 120.400 -0.029 0.000 2.506 24 K HA 0.119 4.437 4.320 -0.003 0.000 0.204 24 K C 0.673 177.257 176.600 -0.026 0.000 1.045 24 K CA -0.031 56.238 56.287 -0.029 0.000 1.074 24 K CB 0.410 32.900 32.500 -0.017 0.000 0.842 24 K HN 0.834 nan 8.250 nan 0.000 0.514 25 S N -0.101 115.581 115.700 -0.029 0.000 2.585 25 S HA 0.157 4.625 4.470 -0.003 0.000 0.273 25 S C 1.318 175.904 174.600 -0.023 0.000 1.339 25 S CA -0.571 57.613 58.200 -0.026 0.000 1.028 25 S CB 0.804 63.984 63.200 -0.032 0.000 0.906 25 S HN 0.176 nan 8.310 nan 0.000 0.528 26 L N 1.000 122.226 121.223 0.005 0.000 2.201 26 L HA -0.069 4.269 4.340 -0.003 0.000 0.212 26 L C 2.415 179.327 176.870 0.069 0.000 1.105 26 L CA 0.699 55.587 54.840 0.080 0.000 0.775 26 L CB -0.710 41.421 42.059 0.120 0.000 0.913 26 L HN 0.716 nan 8.230 nan 0.000 0.440 27 L N 0.623 121.840 121.223 -0.011 0.000 1.989 27 L HA -0.258 4.080 4.340 -0.003 0.000 0.211 27 L C 2.580 179.431 176.870 -0.032 0.000 1.071 27 L CA 1.984 56.806 54.840 -0.031 0.000 0.749 27 L CB -0.652 41.364 42.059 -0.070 0.000 0.890 27 L HN 0.144 nan 8.230 nan 0.000 0.431 28 K N -0.362 119.998 120.400 -0.067 0.000 2.057 28 K HA -0.267 4.051 4.320 -0.003 0.000 0.207 28 K C 2.356 178.889 176.600 -0.112 0.000 1.049 28 K CA 1.853 58.076 56.287 -0.106 0.000 0.931 28 K CB -0.227 32.203 32.500 -0.116 0.000 0.714 28 K HN 0.396 nan 8.250 nan 0.000 0.440 29 K N -0.588 119.732 120.400 -0.134 0.000 2.097 29 K HA -0.173 4.145 4.320 -0.003 0.000 0.206 29 K C 1.513 177.905 176.600 -0.347 0.000 1.049 29 K CA 1.470 57.598 56.287 -0.265 0.000 0.933 29 K CB 0.024 32.306 32.500 -0.363 0.000 0.717 29 K HN 0.354 nan 8.250 nan 0.000 0.442 30 H N -0.938 118.136 119.070 0.007 0.000 2.740 30 H HA 0.068 4.623 4.556 -0.003 0.000 0.265 30 H C -0.167 175.197 175.328 0.060 0.000 0.978 30 H CA -0.084 55.984 56.048 0.034 0.000 1.198 30 H CB 0.551 30.333 29.762 0.032 0.000 1.467 30 H HN 0.066 nan 8.280 nan 0.000 0.511 31 L N 4.093 125.400 121.223 0.140 0.000 2.384 31 L HA 0.100 4.438 4.340 -0.003 0.000 0.258 31 L C 0.756 177.777 176.870 0.253 0.000 1.266 31 L CA -0.189 54.766 54.840 0.190 0.000 1.162 31 L CB -0.616 41.536 42.059 0.156 0.000 1.375 31 L HN 0.077 nan 8.230 nan 0.000 0.420 32 T N -1.077 113.618 114.554 0.235 0.000 2.828 32 T HA 0.121 4.470 4.350 -0.003 0.000 0.290 32 T C 1.229 176.122 174.700 0.322 0.000 1.019 32 T CA -0.245 62.005 62.100 0.250 0.000 1.031 32 T CB 0.879 69.845 68.868 0.163 0.000 1.001 32 T HN 0.559 nan 8.240 nan 0.000 0.531 33 K N 0.411 120.984 120.400 0.289 0.000 2.074 33 K HA -0.245 4.073 4.320 -0.003 0.000 0.209 33 K C 1.838 178.483 176.600 0.075 0.000 1.048 33 K CA 2.222 58.548 56.287 0.065 0.000 0.926 33 K CB -0.468 32.071 32.500 0.066 0.000 0.713 33 K HN 0.828 nan 8.250 nan 0.000 0.444 34 D N -0.473 119.985 120.400 0.097 0.000 2.084 34 D HA -0.154 4.484 4.640 -0.003 0.000 0.194 34 D C 1.801 178.154 176.300 0.089 0.000 0.990 34 D CA 1.518 55.562 54.000 0.074 0.000 0.826 34 D CB 0.131 40.974 40.800 0.072 0.000 0.971 34 D HN 0.044 nan 8.370 nan 0.000 0.453 35 V N 0.191 120.186 119.914 0.135 0.000 2.287 35 V HA -0.215 3.903 4.120 -0.003 0.000 0.248 35 V C 2.139 178.329 176.094 0.160 0.000 1.053 35 V CA 1.807 64.197 62.300 0.149 0.000 1.027 35 V CB -0.799 31.131 31.823 0.178 0.000 0.646 35 V HN 0.286 nan 8.190 nan 0.000 0.447 36 F N 1.760 121.722 119.950 0.020 0.000 2.065 36 F HA -0.234 4.291 4.527 -0.003 0.000 0.298 36 F C 2.208 177.968 175.800 -0.066 0.000 1.112 36 F CA 2.238 60.214 58.000 -0.039 0.000 1.212 36 F CB -0.562 38.308 39.000 -0.217 0.000 0.975 36 F HN 0.233 nan 8.300 nan 0.000 0.476 37 D N -0.299 120.012 120.400 -0.149 0.000 2.178 37 D HA -0.150 4.488 4.640 -0.003 0.000 0.201 37 D C 2.538 178.743 176.300 -0.157 0.000 0.980 37 D CA 1.540 55.397 54.000 -0.237 0.000 0.842 37 D CB -0.582 40.157 40.800 -0.101 0.000 0.948 37 D HN 0.449 nan 8.370 nan 0.000 0.472 38 S N 0.326 115.988 115.700 -0.063 0.000 2.447 38 S HA -0.099 4.369 4.470 -0.003 0.000 0.233 38 S C 1.890 176.478 174.600 -0.020 0.000 1.006 38 S CA 0.719 58.905 58.200 -0.023 0.000 0.957 38 S CB -0.413 62.801 63.200 0.023 0.000 0.773 38 S HN 0.547 nan 8.310 nan 0.000 0.507 39 I N -1.905 118.654 120.570 -0.018 0.000 4.338 39 I HA 0.357 4.525 4.170 -0.003 0.000 0.329 39 I C 1.601 177.761 176.117 0.072 0.000 1.378 39 I CA -0.367 60.977 61.300 0.074 0.000 1.170 39 I CB 0.096 38.243 38.000 0.245 0.000 1.206 39 I HN 0.139 nan 8.210 nan 0.000 0.432 40 K N 1.377 121.678 120.400 -0.165 0.000 2.362 40 K HA 0.013 4.332 4.320 -0.003 0.000 0.200 40 K C 0.543 177.094 176.600 -0.081 0.000 1.046 40 K CA 1.607 57.753 56.287 -0.235 0.000 0.952 40 K CB -0.570 31.468 32.500 -0.769 0.000 0.753 40 K HN 0.407 nan 8.250 nan 0.000 0.466 41 N N 0.495 119.161 118.700 -0.057 0.000 2.270 41 N HA 0.056 4.794 4.740 -0.003 0.000 0.198 41 N C -0.716 174.813 175.510 0.030 0.000 1.117 41 N CA -0.132 52.909 53.050 -0.016 0.000 0.845 41 N CB 0.493 38.956 38.487 -0.039 0.000 0.980 41 N HN 0.137 nan 8.380 nan 0.000 0.486 42 K N 0.889 121.336 120.400 0.078 0.000 2.087 42 K HA 0.379 4.697 4.320 -0.003 0.000 0.255 42 K C -0.348 176.335 176.600 0.137 0.000 0.988 42 K CA -0.404 55.899 56.287 0.028 0.000 0.915 42 K CB 1.511 33.927 32.500 -0.140 0.000 1.043 42 K HN -0.119 nan 8.250 nan 0.000 0.457 43 K N 0.951 121.381 120.400 0.050 0.000 2.523 43 K HA 0.172 4.490 4.320 -0.003 0.000 0.257 43 K C -0.703 175.930 176.600 0.054 0.000 0.932 43 K CA -0.500 55.868 56.287 0.134 0.000 0.812 43 K CB 1.815 34.378 32.500 0.106 0.000 1.326 43 K HN 0.797 nan 8.250 nan 0.000 0.433 44 T N -0.512 114.112 114.554 0.116 0.000 2.788 44 T HA 0.236 4.584 4.350 -0.003 0.000 0.280 44 T C 1.349 176.083 174.700 0.057 0.000 0.984 44 T CA -0.017 62.124 62.100 0.068 0.000 0.972 44 T CB 1.116 70.058 68.868 0.123 0.000 1.039 44 T HN 0.668 nan 8.240 nan 0.000 0.530 45 G N -0.436 108.388 108.800 0.039 0.000 2.470 45 G HA2 -0.088 3.870 3.960 -0.003 0.000 0.220 45 G HA3 -0.088 3.870 3.960 -0.003 0.000 0.220 45 G C 1.278 176.201 174.900 0.037 0.000 1.121 45 G CA 0.306 45.423 45.100 0.029 0.000 0.766 45 G HN 0.696 nan 8.290 nan 0.000 0.553 46 M N -0.020 119.612 119.600 0.053 0.000 2.495 46 M HA 0.259 4.738 4.480 -0.003 0.000 0.237 46 M C 1.678 178.023 176.300 0.073 0.000 1.131 46 M CA 0.669 56.003 55.300 0.055 0.000 1.032 46 M CB 0.730 33.364 32.600 0.056 0.000 1.513 46 M HN 0.317 nan 8.290 nan 0.000 0.488 47 G N 0.690 109.542 108.800 0.086 0.000 2.141 47 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.242 47 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.242 47 G C 0.120 175.097 174.900 0.128 0.000 0.982 47 G CA 0.006 45.163 45.100 0.095 0.000 0.662 47 G HN 0.661 nan 8.290 nan 0.000 0.527 48 A N 0.528 123.448 122.820 0.167 0.000 2.450 48 A HA 0.724 5.042 4.320 -0.003 0.000 0.255 48 A C 0.939 178.693 177.584 0.283 0.000 1.096 48 A CA 1.311 53.472 52.037 0.206 0.000 0.778 48 A CB 0.297 19.449 19.000 0.252 0.000 1.031 48 A HN 1.806 nan 8.150 nan 0.000 0.494 49 T N 0.040 114.694 114.554 0.166 0.000 2.919 49 T HA 0.438 4.786 4.350 -0.003 0.000 0.282 49 T C 0.942 175.499 174.700 -0.239 0.000 1.020 49 T CA -0.348 61.844 62.100 0.154 0.000 0.994 49 T CB 0.563 69.492 68.868 0.101 0.000 1.180 49 T HN 0.581 nan 8.240 nan 0.000 0.566 50 L N 0.355 121.378 121.223 -0.334 0.000 2.131 50 L HA 0.099 4.437 4.340 -0.003 0.000 0.210 50 L C 2.157 178.880 176.870 -0.245 0.000 1.092 50 L CA 1.485 55.989 54.840 -0.560 0.000 0.759 50 L CB -1.250 40.691 42.059 -0.197 0.000 0.903 50 L HN 0.751 nan 8.230 nan 0.000 0.435 51 L N -0.497 120.674 121.223 -0.086 0.000 2.046 51 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 51 L C 2.108 178.961 176.870 -0.029 0.000 1.077 51 L CA 1.897 56.726 54.840 -0.019 0.000 0.747 51 L CB -0.954 41.120 42.059 0.025 0.000 0.896 51 L HN 0.352 nan 8.230 nan 0.000 0.432 52 D N -0.918 119.463 120.400 -0.032 0.000 2.144 52 D HA -0.166 4.472 4.640 -0.003 0.000 0.199 52 D C 2.283 178.587 176.300 0.007 0.000 0.984 52 D CA 1.639 55.649 54.000 0.017 0.000 0.834 52 D CB -0.140 40.694 40.800 0.056 0.000 0.955 52 D HN 0.311 nan 8.370 nan 0.000 0.465 53 V N 1.936 121.783 119.914 -0.111 0.000 2.307 53 V HA -0.185 3.933 4.120 -0.003 0.000 0.245 53 V C 2.440 178.472 176.094 -0.104 0.000 1.045 53 V CA 1.518 63.740 62.300 -0.130 0.000 1.024 53 V CB -0.406 31.199 31.823 -0.362 0.000 0.651 53 V HN 0.293 nan 8.190 nan 0.000 0.449 54 I N -2.287 118.220 120.570 -0.104 0.000 3.941 54 I HA 0.075 4.243 4.170 -0.003 0.000 0.321 54 I C 2.186 178.298 176.117 -0.009 0.000 1.284 54 I CA 0.763 62.021 61.300 -0.069 0.000 1.226 54 I CB -0.268 37.698 38.000 -0.056 0.000 1.045 54 I HN 0.253 nan 8.210 nan 0.000 0.420 55 Q N 1.543 121.352 119.800 0.014 0.000 2.135 55 Q HA -0.228 4.110 4.340 -0.003 0.000 0.204 55 Q C 2.264 178.287 176.000 0.038 0.000 0.981 55 Q CA 2.181 57.998 55.803 0.024 0.000 0.856 55 Q CB -0.022 28.732 28.738 0.027 0.000 0.902 55 Q HN 0.623 nan 8.270 nan 0.000 0.425 56 S N -0.975 114.778 115.700 0.088 0.000 2.383 56 S HA -0.072 4.397 4.470 -0.003 0.000 0.227 56 S C 1.753 176.418 174.600 0.109 0.000 1.026 56 S CA 1.277 59.554 58.200 0.129 0.000 0.981 56 S CB -0.409 62.977 63.200 0.309 0.000 0.818 56 S HN 0.622 nan 8.310 nan 0.000 0.472 57 G N 0.312 109.153 108.800 0.068 0.000 2.464 57 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.217 57 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.217 57 G C 1.400 176.302 174.900 0.003 0.000 1.138 57 G CA 0.786 45.905 45.100 0.033 0.000 0.793 57 G HN 0.456 nan 8.290 nan 0.000 0.539 58 V N 0.707 120.616 119.914 -0.008 0.000 2.379 58 V HA -0.077 4.042 4.120 -0.003 0.000 0.245 58 V C 2.700 178.778 176.094 -0.026 0.000 1.044 58 V CA 1.745 64.029 62.300 -0.026 0.000 1.036 58 V CB -0.115 31.696 31.823 -0.020 0.000 0.664 58 V HN 0.268 nan 8.190 nan 0.000 0.453 59 E N 0.056 120.244 120.200 -0.021 0.000 2.170 59 E HA 0.011 4.359 4.350 -0.003 0.000 0.191 59 E C 0.629 177.192 176.600 -0.061 0.000 0.981 59 E CA 0.390 56.765 56.400 -0.042 0.000 0.830 59 E CB -0.156 29.516 29.700 -0.048 0.000 0.775 59 E HN 0.552 nan 8.360 nan 0.000 0.470 60 N N 1.414 120.089 118.700 -0.041 0.000 2.816 60 N HA 0.166 4.904 4.740 -0.003 0.000 0.236 60 N C 0.754 176.288 175.510 0.041 0.000 1.076 60 N CA -0.021 52.999 53.050 -0.050 0.000 0.902 60 N CB 1.234 39.656 38.487 -0.110 0.000 1.149 60 N HN 0.044 nan 8.380 nan 0.000 0.506 61 L N 0.487 121.712 121.223 0.004 0.000 2.456 61 L HA -0.124 4.214 4.340 -0.003 0.000 0.224 61 L C 1.575 178.467 176.870 0.038 0.000 1.148 61 L CA 0.873 55.717 54.840 0.006 0.000 0.825 61 L CB -0.105 41.940 42.059 -0.023 0.000 0.937 61 L HN 0.353 nan 8.230 nan 0.000 0.450 62 D N -1.628 118.821 120.400 0.081 0.000 2.349 62 D HA -0.047 4.591 4.640 -0.003 0.000 0.224 62 D C 0.724 177.126 176.300 0.170 0.000 1.029 62 D CA 0.002 54.072 54.000 0.116 0.000 0.879 62 D CB -0.159 40.717 40.800 0.127 0.000 0.906 62 D HN 0.006 nan 8.370 nan 0.000 0.528 63 S N 0.020 115.845 115.700 0.208 0.000 2.558 63 S HA 0.299 4.767 4.470 -0.003 0.000 0.291 63 S C 1.567 176.162 174.600 -0.009 0.000 1.306 63 S CA 0.119 58.377 58.200 0.096 0.000 1.056 63 S CB 1.336 64.596 63.200 0.100 0.000 0.836 63 S HN 0.487 nan 8.310 nan 0.000 0.504 64 G N 1.316 110.070 108.800 -0.077 0.000 2.453 64 G HA2 0.064 4.022 3.960 -0.003 0.000 0.215 64 G HA3 0.064 4.022 3.960 -0.003 0.000 0.215 64 G C 0.860 175.722 174.900 -0.064 0.000 1.147 64 G CA 0.432 45.503 45.100 -0.049 0.000 0.802 64 G HN 0.529 nan 8.290 nan 0.000 0.535 65 V N -0.794 119.040 119.914 -0.133 0.000 3.097 65 V HA 0.525 4.643 4.120 -0.003 0.000 0.223 65 V C 2.130 178.119 176.094 -0.174 0.000 1.199 65 V CA 1.115 63.315 62.300 -0.168 0.000 1.260 65 V CB -0.166 31.477 31.823 -0.299 0.000 1.155 65 V HN 0.704 nan 8.190 nan 0.000 0.509 66 G N 1.333 109.997 108.800 -0.226 0.000 2.176 66 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.232 66 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.232 66 G C 0.092 174.869 174.900 -0.205 0.000 0.986 66 G CA 0.252 45.264 45.100 -0.146 0.000 0.643 66 G HN 0.869 nan 8.290 nan 0.000 0.522 67 I N -3.288 117.052 120.570 -0.383 0.000 2.934 67 I HA 0.925 5.093 4.170 -0.003 0.000 0.306 67 I C -0.710 175.061 176.117 -0.576 0.000 1.110 67 I CA -1.886 59.191 61.300 -0.371 0.000 1.019 67 I CB 1.919 39.648 38.000 -0.452 0.000 1.227 67 I HN -0.075 nan 8.210 nan 0.000 0.434 68 Y N 2.032 122.178 120.300 -0.257 0.000 2.615 68 Y HA 0.741 5.289 4.550 -0.003 0.000 0.341 68 Y C -0.156 175.667 175.900 -0.128 0.000 1.089 68 Y CA -1.019 56.824 58.100 -0.429 0.000 1.049 68 Y CB 2.285 40.173 38.460 -0.953 0.000 1.296 68 Y HN 0.799 nan 8.280 nan 0.000 0.470 69 A N 2.438 125.205 122.820 -0.089 0.000 2.252 69 A HA 0.511 4.829 4.320 -0.003 0.000 0.309 69 A C -2.348 175.445 177.584 0.349 0.000 1.285 69 A CA -1.606 50.374 52.037 -0.096 0.000 0.900 69 A CB 0.498 18.891 19.000 -1.013 0.000 1.157 69 A HN 0.554 nan 8.150 nan 0.000 0.536 70 P HA -0.020 nan 4.420 nan 0.000 0.219 70 P C -0.195 177.394 177.300 0.483 0.000 1.150 70 P CA 1.488 64.863 63.100 0.459 0.000 0.814 70 P CB 0.146 32.021 31.700 0.292 0.000 0.787 71 D N -3.596 117.058 120.400 0.423 0.000 2.626 71 D HA 0.391 5.029 4.640 -0.003 0.000 0.278 71 D C 0.638 177.102 176.300 0.273 0.000 1.211 71 D CA -0.990 53.152 54.000 0.236 0.000 0.903 71 D CB 0.167 41.031 40.800 0.106 0.000 1.408 71 D HN -0.151 nan 8.370 nan 0.000 0.454 72 A N -0.114 122.763 122.820 0.094 0.000 1.933 72 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 72 A C 1.834 179.553 177.584 0.225 0.000 1.175 72 A CA 1.979 54.178 52.037 0.270 0.000 0.628 72 A CB -0.952 18.133 19.000 0.142 0.000 0.814 72 A HN 0.744 nan 8.150 nan 0.000 0.444 73 E N 0.045 120.326 120.200 0.135 0.000 2.118 73 E HA -0.170 4.178 4.350 -0.003 0.000 0.195 73 E C 2.034 178.698 176.600 0.107 0.000 0.992 73 E CA 1.262 57.727 56.400 0.108 0.000 0.804 73 E CB -0.125 29.618 29.700 0.070 0.000 0.741 73 E HN 0.548 nan 8.360 nan 0.000 0.458 74 S N -0.280 115.502 115.700 0.137 0.000 2.402 74 S HA -0.195 4.273 4.470 -0.003 0.000 0.233 74 S C 1.477 176.120 174.600 0.071 0.000 1.030 74 S CA 1.210 59.559 58.200 0.248 0.000 1.003 74 S CB -0.430 62.939 63.200 0.281 0.000 0.813 74 S HN 0.439 nan 8.310 nan 0.000 0.477 75 Y N 1.090 121.270 120.300 -0.200 0.000 2.315 75 Y HA -0.116 4.431 4.550 -0.003 0.000 0.288 75 Y C 2.622 178.497 175.900 -0.041 0.000 1.154 75 Y CA 0.988 58.767 58.100 -0.535 0.000 1.229 75 Y CB 0.023 38.128 38.460 -0.591 0.000 0.980 75 Y HN 0.156 nan 8.280 nan 0.000 0.540 76 R N -1.631 118.997 120.500 0.213 0.000 2.142 76 R HA 0.009 4.347 4.340 -0.003 0.000 0.204 76 R C 2.147 178.489 176.300 0.070 0.000 1.059 76 R CA 1.155 57.367 56.100 0.187 0.000 1.055 76 R CB -0.421 29.977 30.300 0.163 0.000 0.976 76 R HN 0.090 nan 8.270 nan 0.000 0.483 77 T N 0.924 115.439 114.554 -0.064 0.000 2.699 77 T HA -0.127 4.221 4.350 -0.003 0.000 0.268 77 T C 0.793 175.200 174.700 -0.488 0.000 1.036 77 T CA 1.441 63.317 62.100 -0.373 0.000 1.147 77 T CB -0.139 68.335 68.868 -0.657 0.000 0.862 77 T HN 0.120 nan 8.240 nan 0.000 0.446 78 F N 0.614 120.704 119.950 0.232 0.000 2.750 78 F HA 0.426 4.951 4.527 -0.003 0.000 0.297 78 F C 1.941 177.964 175.800 0.371 0.000 1.138 78 F CA -0.914 57.251 58.000 0.274 0.000 1.346 78 F CB -0.292 38.892 39.000 0.306 0.000 0.965 78 F HN 0.105 nan 8.300 nan 0.000 0.514 79 G N 1.842 110.870 108.800 0.380 0.000 2.513 79 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.219 79 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.219 79 G C -0.659 174.426 174.900 0.308 0.000 1.160 79 G CA 0.892 46.212 45.100 0.367 0.000 0.767 79 G HN 0.241 nan 8.290 nan 0.000 0.571 80 P HA -0.023 nan 4.420 nan 0.000 0.221 80 P C 1.696 179.103 177.300 0.178 0.000 1.145 80 P CA 0.505 63.714 63.100 0.180 0.000 0.795 80 P CB 0.054 31.841 31.700 0.145 0.000 0.775 81 L N -2.708 118.630 121.223 0.192 0.000 2.269 81 L HA 0.217 4.555 4.340 -0.003 0.000 0.200 81 L C 2.020 178.918 176.870 0.046 0.000 1.069 81 L CA 1.304 56.196 54.840 0.086 0.000 0.804 81 L CB -1.127 40.927 42.059 -0.009 0.000 0.987 81 L HN -0.188 nan 8.230 nan 0.000 0.468 82 F N 0.557 120.597 119.950 0.149 0.000 2.134 82 F HA -0.213 4.312 4.527 -0.003 0.000 0.299 82 F C 2.241 178.119 175.800 0.130 0.000 1.097 82 F CA 1.630 59.710 58.000 0.133 0.000 1.264 82 F CB -0.394 38.728 39.000 0.205 0.000 1.001 82 F HN 0.162 nan 8.300 nan 0.000 0.479 83 D N 0.287 120.902 120.400 0.357 0.000 2.104 83 D HA -0.146 4.492 4.640 -0.003 0.000 0.194 83 D C -0.408 175.991 176.300 0.165 0.000 0.994 83 D CA 1.647 55.826 54.000 0.299 0.000 0.830 83 D CB -1.916 39.040 40.800 0.260 0.000 0.959 83 D HN 0.219 nan 8.370 nan 0.000 0.452 84 P HA -0.013 nan 4.420 nan 0.000 0.220 84 P C 1.930 179.000 177.300 -0.382 0.000 1.152 84 P CA 0.712 63.704 63.100 -0.179 0.000 0.812 84 P CB 0.159 31.727 31.700 -0.221 0.000 0.792 85 I N -0.567 119.855 120.570 -0.247 0.000 2.252 85 I HA -0.184 3.984 4.170 -0.003 0.000 0.245 85 I C 2.600 178.747 176.117 0.049 0.000 1.102 85 I CA 1.177 62.394 61.300 -0.138 0.000 1.385 85 I CB -0.416 37.550 38.000 -0.056 0.000 1.064 85 I HN -0.180 nan 8.210 nan 0.000 0.414 86 I N 0.790 121.454 120.570 0.157 0.000 2.252 86 I HA -0.324 3.845 4.170 -0.003 0.000 0.245 86 I C 2.245 178.563 176.117 0.336 0.000 1.102 86 I CA 1.795 63.274 61.300 0.298 0.000 1.385 86 I CB -0.360 37.821 38.000 0.301 0.000 1.064 86 I HN 0.279 nan 8.210 nan 0.000 0.414 87 D N 0.763 121.321 120.400 0.263 0.000 2.123 87 D HA -0.282 4.356 4.640 -0.003 0.000 0.196 87 D C 1.906 178.309 176.300 0.172 0.000 0.992 87 D CA 1.572 55.722 54.000 0.250 0.000 0.833 87 D CB -0.033 40.865 40.800 0.164 0.000 0.954 87 D HN 0.203 nan 8.370 nan 0.000 0.455 88 D N -1.187 119.272 120.400 0.099 0.000 2.084 88 D HA -0.215 4.423 4.640 -0.003 0.000 0.196 88 D C 1.951 178.296 176.300 0.075 0.000 0.985 88 D CA 0.897 54.959 54.000 0.102 0.000 0.826 88 D CB -0.583 40.309 40.800 0.153 0.000 0.978 88 D HN 0.367 nan 8.370 nan 0.000 0.456 89 Y N 0.889 121.170 120.300 -0.033 0.000 2.145 89 Y HA -0.182 4.366 4.550 -0.003 0.000 0.286 89 Y C 2.114 177.900 175.900 -0.189 0.000 1.145 89 Y CA 1.912 59.916 58.100 -0.158 0.000 1.148 89 Y CB -0.383 37.896 38.460 -0.301 0.000 0.981 89 Y HN 0.174 nan 8.280 nan 0.000 0.507 90 H N -0.280 118.817 119.070 0.044 0.000 2.533 90 H HA 0.200 4.754 4.556 -0.003 0.000 0.271 90 H C 1.523 176.841 175.328 -0.016 0.000 1.000 90 H CA 0.685 56.726 56.048 -0.011 0.000 1.149 90 H CB -0.349 29.469 29.762 0.093 0.000 1.375 90 H HN 0.578 nan 8.280 nan 0.000 0.582 91 G N 0.468 109.294 108.800 0.044 0.000 2.198 91 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.257 91 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.257 91 G C 0.533 175.493 174.900 0.098 0.000 1.042 91 G CA 0.442 45.563 45.100 0.035 0.000 0.791 91 G HN 0.865 nan 8.290 nan 0.000 0.502 92 G N -1.684 107.211 108.800 0.158 0.000 3.306 92 G HA2 0.438 4.396 3.960 -0.003 0.000 0.672 92 G HA3 0.438 4.396 3.960 -0.003 0.000 0.672 92 G C -0.826 174.244 174.900 0.284 0.000 1.212 92 G CA 0.004 45.203 45.100 0.164 0.000 1.150 92 G HN 1.770 nan 8.290 nan 0.000 0.509 93 F N 3.230 123.229 119.950 0.081 0.000 3.287 93 F HA 0.476 5.001 4.527 -0.003 0.000 0.379 93 F C 0.116 175.955 175.800 0.066 0.000 1.268 93 F CA -0.897 57.150 58.000 0.078 0.000 1.220 93 F CB 0.968 40.038 39.000 0.117 0.000 1.687 93 F HN 0.447 nan 8.300 nan 0.000 0.648 94 K N 4.142 124.379 120.400 -0.273 0.000 2.120 94 K HA 0.289 4.608 4.320 -0.003 0.000 0.245 94 K C 0.835 177.281 176.600 -0.257 0.000 1.024 94 K CA -0.852 55.325 56.287 -0.183 0.000 0.906 94 K CB 0.780 33.190 32.500 -0.151 0.000 1.051 94 K HN 0.452 nan 8.250 nan 0.000 0.491 95 L N 1.173 122.327 121.223 -0.115 0.000 2.127 95 L HA -0.151 4.187 4.340 -0.003 0.000 0.211 95 L C 2.156 178.931 176.870 -0.158 0.000 1.089 95 L CA 2.019 56.810 54.840 -0.081 0.000 0.757 95 L CB -1.708 40.337 42.059 -0.023 0.000 0.899 95 L HN 0.851 nan 8.230 nan 0.000 0.434 96 T N -4.754 109.692 114.554 -0.179 0.000 3.107 96 T HA 0.081 4.429 4.350 -0.003 0.000 0.249 96 T C 0.588 175.135 174.700 -0.255 0.000 1.096 96 T CA -0.467 61.529 62.100 -0.173 0.000 1.012 96 T CB 0.017 68.813 68.868 -0.121 0.000 0.977 96 T HN 0.030 nan 8.240 nan 0.000 0.527 97 D N 1.874 122.012 120.400 -0.436 0.000 2.313 97 D HA 0.451 5.089 4.640 -0.003 0.000 0.247 97 D C -0.045 175.940 176.300 -0.525 0.000 1.094 97 D CA -0.068 53.592 54.000 -0.567 0.000 0.925 97 D CB 1.004 41.224 40.800 -0.967 0.000 1.188 97 D HN 0.273 nan 8.370 nan 0.000 0.430 98 K N 0.549 120.798 120.400 -0.252 0.000 2.427 98 K HA 0.166 4.484 4.320 -0.003 0.000 0.252 98 K C -0.312 176.381 176.600 0.155 0.000 0.931 98 K CA -0.762 55.508 56.287 -0.029 0.000 0.793 98 K CB 2.422 34.880 32.500 -0.070 0.000 1.211 98 K HN 0.479 nan 8.250 nan 0.000 0.426 99 H N 4.564 123.767 119.070 0.221 0.000 2.928 99 H HA 0.078 4.632 4.556 -0.003 0.000 0.338 99 H C -2.125 173.234 175.328 0.051 0.000 1.047 99 H CA -0.673 55.454 56.048 0.133 0.000 1.435 99 H CB 0.822 30.567 29.762 -0.028 0.000 1.428 99 H HN 0.366 nan 8.280 nan 0.000 0.590 100 P HA 0.180 nan 4.420 nan 0.000 0.274 100 P C -2.743 174.448 177.300 -0.182 0.000 1.246 100 P CA -1.482 61.445 63.100 -0.288 0.000 0.795 100 P CB -0.134 31.409 31.700 -0.261 0.000 1.006 101 P HA 0.061 nan 4.420 nan 0.000 0.268 101 P C 0.089 177.367 177.300 -0.036 0.000 1.208 101 P CA 0.028 63.110 63.100 -0.030 0.000 0.777 101 P CB 0.254 31.927 31.700 -0.045 0.000 0.875 102 K N 2.362 122.747 120.400 -0.025 0.000 2.511 102 K HA -0.056 4.262 4.320 -0.003 0.000 0.280 102 K C -0.299 176.198 176.600 -0.172 0.000 1.008 102 K CA 0.553 56.786 56.287 -0.090 0.000 1.050 102 K CB 0.028 32.478 32.500 -0.083 0.000 0.889 102 K HN 0.309 nan 8.250 nan 0.000 0.484 103 Q N 4.857 124.528 119.800 -0.215 0.000 2.567 103 Q HA 0.158 4.496 4.340 -0.003 0.000 0.233 103 Q C -1.095 174.926 176.000 0.036 0.000 0.833 103 Q CA -0.286 55.467 55.803 -0.084 0.000 0.844 103 Q CB 0.241 28.979 28.738 -0.001 0.000 1.423 103 Q HN 0.746 nan 8.270 nan 0.000 0.442 104 W N 3.120 124.530 121.300 0.185 0.000 2.467 104 W HA 0.291 4.949 4.660 -0.004 0.000 0.275 104 W C 1.375 178.119 176.519 0.375 0.000 1.239 104 W CA 0.890 58.407 57.345 0.286 0.000 1.266 104 W CB 0.305 29.861 29.460 0.160 0.000 1.112 104 W HN 0.950 nan 8.180 nan 0.000 0.576 105 G N 0.676 109.686 108.800 0.349 0.000 2.725 105 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.220 105 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.220 105 G C -1.104 173.807 174.900 0.018 0.000 1.357 105 G CA -0.319 44.765 45.100 -0.026 0.000 0.866 105 G HN 0.043 nan 8.290 nan 0.000 0.548 106 D N 0.240 120.500 120.400 -0.233 0.000 2.411 106 D HA 0.440 5.078 4.640 -0.003 0.000 0.225 106 D C 1.815 178.183 176.300 0.114 0.000 1.156 106 D CA -0.459 53.515 54.000 -0.044 0.000 0.874 106 D CB 0.172 40.908 40.800 -0.107 0.000 1.034 106 D HN 0.416 nan 8.370 nan 0.000 0.502 107 I N 2.892 123.567 120.570 0.176 0.000 2.454 107 I HA -0.226 3.942 4.170 -0.003 0.000 0.254 107 I C 1.599 177.800 176.117 0.140 0.000 1.156 107 I CA 0.650 62.083 61.300 0.220 0.000 1.433 107 I CB -0.203 37.934 38.000 0.229 0.000 1.082 107 I HN 0.373 nan 8.210 nan 0.000 0.432 108 N N -0.090 118.668 118.700 0.097 0.000 2.573 108 N HA -0.122 4.616 4.740 -0.003 0.000 0.187 108 N C 1.572 177.125 175.510 0.072 0.000 1.107 108 N CA 1.256 54.348 53.050 0.069 0.000 0.918 108 N CB 0.068 38.584 38.487 0.048 0.000 0.966 108 N HN 0.445 nan 8.380 nan 0.000 0.448 109 T N -2.030 112.586 114.554 0.104 0.000 3.100 109 T HA 0.154 4.503 4.350 -0.003 0.000 0.253 109 T C 0.568 175.324 174.700 0.094 0.000 1.118 109 T CA -0.035 62.132 62.100 0.113 0.000 1.058 109 T CB -0.064 68.907 68.868 0.173 0.000 0.953 109 T HN -0.005 nan 8.240 nan 0.000 0.515 110 L N 2.691 123.960 121.223 0.076 0.000 2.395 110 L HA 0.631 4.969 4.340 -0.003 0.000 0.269 110 L C 0.387 177.265 176.870 0.014 0.000 1.133 110 L CA -1.073 53.773 54.840 0.010 0.000 0.812 110 L CB 1.273 43.312 42.059 -0.034 0.000 1.125 110 L HN 0.152 nan 8.230 nan 0.000 0.452 111 V N -0.912 118.999 119.914 -0.006 0.000 3.158 111 V HA 0.795 4.914 4.120 -0.003 0.000 0.315 111 V C 0.269 176.365 176.094 0.003 0.000 1.148 111 V CA -0.791 61.511 62.300 0.004 0.000 1.042 111 V CB 1.505 33.328 31.823 -0.000 0.000 1.101 111 V HN 0.750 nan 8.190 nan 0.000 0.448 112 G N 0.297 109.104 108.800 0.011 0.000 2.354 112 G HA2 0.424 4.382 3.960 -0.003 0.000 0.266 112 G HA3 0.424 4.382 3.960 -0.003 0.000 0.266 112 G C 0.310 175.216 174.900 0.011 0.000 1.242 112 G CA -0.433 44.676 45.100 0.015 0.000 0.923 112 G HN 0.886 nan 8.290 nan 0.000 0.476 113 L N 1.322 122.551 121.223 0.011 0.000 2.418 113 L HA 0.153 4.491 4.340 -0.003 0.000 0.218 113 L C 0.804 177.687 176.870 0.022 0.000 1.125 113 L CA 0.648 55.489 54.840 0.002 0.000 0.835 113 L CB 0.246 42.305 42.059 -0.001 0.000 0.953 113 L HN 0.513 nan 8.230 nan 0.000 0.454 114 D N -1.556 118.872 120.400 0.046 0.000 2.934 114 D HA 0.148 4.786 4.640 -0.003 0.000 0.249 114 D C -1.882 174.463 176.300 0.075 0.000 1.293 114 D CA -0.995 53.057 54.000 0.088 0.000 0.812 114 D CB 0.783 41.666 40.800 0.139 0.000 1.439 114 D HN -0.219 nan 8.370 nan 0.000 0.555 115 P HA -0.053 nan 4.420 nan 0.000 0.216 115 P C 1.190 178.513 177.300 0.040 0.000 1.150 115 P CA 1.147 64.272 63.100 0.042 0.000 0.837 115 P CB 0.304 32.024 31.700 0.034 0.000 0.786 116 A N -1.073 121.777 122.820 0.050 0.000 2.206 116 A HA 0.333 4.652 4.320 -0.003 0.000 0.211 116 A C 1.737 179.323 177.584 0.003 0.000 1.158 116 A CA 0.978 53.031 52.037 0.027 0.000 0.761 116 A CB -1.329 17.690 19.000 0.031 0.000 0.801 116 A HN 0.260 nan 8.150 nan 0.000 0.473 117 G N -1.321 107.490 108.800 0.019 0.000 2.153 117 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.252 117 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.252 117 G C 0.648 175.504 174.900 -0.074 0.000 0.994 117 G CA 0.607 45.704 45.100 -0.004 0.000 0.698 117 G HN 0.469 nan 8.290 nan 0.000 0.521 118 Q N -1.402 118.289 119.800 -0.181 0.000 2.392 118 Q HA 0.346 4.684 4.340 -0.003 0.000 0.203 118 Q C 1.769 177.371 176.000 -0.664 0.000 0.917 118 Q CA 0.743 56.273 55.803 -0.454 0.000 0.939 118 Q CB 0.068 28.419 28.738 -0.645 0.000 1.063 118 Q HN 0.683 nan 8.270 nan 0.000 0.516 119 F N -0.507 119.450 119.950 0.012 0.000 2.549 119 F HA 0.275 4.800 4.527 -0.003 0.000 0.275 119 F C 0.984 176.799 175.800 0.024 0.000 0.990 119 F CA -0.305 57.705 58.000 0.016 0.000 1.274 119 F CB 0.646 39.651 39.000 0.007 0.000 1.064 119 F HN -0.183 nan 8.300 nan 0.000 0.715 120 I N 1.653 122.340 120.570 0.196 0.000 2.395 120 I HA 0.112 4.281 4.170 -0.003 0.000 0.289 120 I C 0.730 176.900 176.117 0.088 0.000 1.023 120 I CA -0.049 61.330 61.300 0.132 0.000 1.350 120 I CB 1.633 39.697 38.000 0.107 0.000 1.409 120 I HN 0.183 nan 8.210 nan 0.000 0.507 121 I N 3.611 124.237 120.570 0.094 0.000 2.556 121 I HA -0.018 4.150 4.170 -0.003 0.000 0.251 121 I C 0.605 176.761 176.117 0.064 0.000 1.105 121 I CA 0.683 62.030 61.300 0.079 0.000 1.436 121 I CB 0.129 38.190 38.000 0.100 0.000 1.139 121 I HN 0.699 nan 8.210 nan 0.000 0.438 122 S N -1.003 114.733 115.700 0.060 0.000 2.567 122 S HA 0.518 4.986 4.470 -0.003 0.000 0.270 122 S C -0.650 173.947 174.600 -0.006 0.000 1.152 122 S CA -0.781 57.425 58.200 0.010 0.000 0.835 122 S CB 2.275 65.446 63.200 -0.048 0.000 1.115 122 S HN -0.044 nan 8.310 nan 0.000 0.459 123 T N 1.447 115.999 114.554 -0.003 0.000 2.876 123 T HA 0.788 5.136 4.350 -0.003 0.000 0.289 123 T C -0.830 173.872 174.700 0.005 0.000 1.014 123 T CA -0.694 61.409 62.100 0.006 0.000 0.986 123 T CB 1.625 70.510 68.868 0.029 0.000 1.021 123 T HN 0.803 nan 8.240 nan 0.000 0.458 124 R N 1.603 122.106 120.500 0.006 0.000 2.584 124 R HA 0.717 5.055 4.340 -0.003 0.000 0.276 124 R C -2.190 174.134 176.300 0.041 0.000 1.046 124 R CA -0.574 55.534 56.100 0.013 0.000 0.906 124 R CB 1.503 31.782 30.300 -0.035 0.000 1.215 124 R HN 0.475 nan 8.270 nan 0.000 0.449 125 V N 4.188 124.138 119.914 0.061 0.000 2.577 125 V HA 0.585 4.703 4.120 -0.003 0.000 0.303 125 V C -0.896 175.228 176.094 0.049 0.000 1.042 125 V CA -0.906 61.446 62.300 0.088 0.000 0.872 125 V CB 1.634 33.562 31.823 0.176 0.000 0.998 125 V HN 0.885 nan 8.190 nan 0.000 0.423 126 R N 2.872 123.390 120.500 0.031 0.000 2.854 126 R HA 0.924 5.262 4.340 -0.003 0.000 0.271 126 R C -1.134 175.180 176.300 0.024 0.000 0.996 126 R CA -0.373 55.715 56.100 -0.020 0.000 0.961 126 R CB 1.250 31.474 30.300 -0.125 0.000 1.182 126 R HN 0.544 nan 8.270 nan 0.000 0.479 127 C N 0.156 119.456 119.300 -0.000 0.000 2.913 127 C HA 0.982 5.440 4.460 -0.003 0.000 0.322 127 C C 0.117 175.069 174.990 -0.063 0.000 1.292 127 C CA -0.301 58.714 59.018 -0.005 0.000 1.649 127 C CB 2.212 29.960 27.740 0.015 0.000 2.139 127 C HN 0.999 nan 8.230 nan 0.000 0.475 128 G N 0.936 109.687 108.800 -0.082 0.000 2.519 128 G HA2 0.822 4.781 3.960 -0.003 0.000 0.307 128 G HA3 0.822 4.781 3.960 -0.003 0.000 0.307 128 G C -1.556 173.220 174.900 -0.206 0.000 1.266 128 G CA -0.311 44.733 45.100 -0.093 0.000 0.970 128 G HN 0.589 nan 8.290 nan 0.000 0.481 129 R N -0.131 120.215 120.500 -0.258 0.000 2.668 129 R HA 0.634 4.972 4.340 -0.003 0.000 0.272 129 R C -1.161 175.034 176.300 -0.175 0.000 1.019 129 R CA -0.766 55.073 56.100 -0.436 0.000 0.894 129 R CB 2.010 31.522 30.300 -1.314 0.000 1.228 129 R HN 0.524 nan 8.270 nan 0.000 0.460 130 S N 1.585 117.289 115.700 0.008 0.000 2.503 130 S HA 0.539 5.007 4.470 -0.003 0.000 0.301 130 S C -0.002 174.911 174.600 0.523 0.000 1.087 130 S CA -0.765 57.524 58.200 0.150 0.000 1.042 130 S CB 1.527 64.775 63.200 0.081 0.000 1.043 130 S HN 0.308 nan 8.310 nan 0.000 0.489 131 L N 2.813 124.512 121.223 0.794 0.000 2.367 131 L HA 0.245 4.583 4.340 -0.003 0.000 0.275 131 L C 0.800 177.931 176.870 0.434 0.000 1.129 131 L CA -0.309 54.878 54.840 0.579 0.000 0.839 131 L CB 0.409 42.689 42.059 0.368 0.000 1.133 131 L HN 0.577 nan 8.230 nan 0.000 0.453 132 Q N 2.016 122.000 119.800 0.307 0.000 2.300 132 Q HA 0.137 4.475 4.340 -0.003 0.000 0.280 132 Q C 1.050 177.126 176.000 0.127 0.000 1.033 132 Q CA 0.993 56.906 55.803 0.183 0.000 0.903 132 Q CB 0.604 29.414 28.738 0.121 0.000 1.195 132 Q HN 0.957 nan 8.270 nan 0.000 0.386 133 G N 2.252 111.065 108.800 0.022 0.000 2.175 133 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.244 133 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.244 133 G C -0.664 174.023 174.900 -0.354 0.000 0.982 133 G CA -0.372 44.628 45.100 -0.168 0.000 0.641 133 G HN 0.575 nan 8.290 nan 0.000 0.527 134 Y N 1.777 122.060 120.300 -0.028 0.000 2.364 134 Y HA 0.582 5.130 4.550 -0.004 0.000 0.340 134 Y C -1.655 174.214 175.900 -0.052 0.000 0.975 134 Y CA -2.019 56.032 58.100 -0.081 0.000 1.089 134 Y CB 2.227 40.554 38.460 -0.221 0.000 1.192 134 Y HN 0.016 nan 8.280 nan 0.000 0.454 135 P HA 0.198 nan 4.420 nan 0.000 0.279 135 P C -0.665 176.620 177.300 -0.024 0.000 1.282 135 P CA -0.247 62.775 63.100 -0.130 0.000 0.788 135 P CB 1.064 32.733 31.700 -0.051 0.000 1.139 136 F N -0.475 119.559 119.950 0.141 0.000 2.390 136 F HA 0.131 4.656 4.527 -0.003 0.000 0.307 136 F C 2.396 178.113 175.800 -0.138 0.000 1.227 136 F CA -0.446 57.559 58.000 0.010 0.000 1.179 136 F CB -0.435 38.567 39.000 0.002 0.000 1.280 136 F HN 0.248 nan 8.300 nan 0.000 0.548 137 N N 1.212 119.795 118.700 -0.195 0.000 2.069 137 N HA -0.192 4.546 4.740 -0.003 0.000 0.196 137 N C -0.833 174.647 175.510 -0.049 0.000 1.024 137 N CA 1.876 54.820 53.050 -0.176 0.000 0.869 137 N CB -1.564 36.694 38.487 -0.382 0.000 1.035 137 N HN 0.345 nan 8.380 nan 0.000 0.434 138 P HA 0.065 nan 4.420 nan 0.000 0.230 138 P C 0.677 178.038 177.300 0.102 0.000 1.158 138 P CA 0.731 63.877 63.100 0.076 0.000 0.769 138 P CB 0.092 31.883 31.700 0.152 0.000 0.807 139 C N -1.989 117.365 119.300 0.091 0.000 2.906 139 C HA 0.268 4.726 4.460 -0.003 0.000 0.274 139 C C 0.978 176.003 174.990 0.057 0.000 1.257 139 C CA -0.451 58.617 59.018 0.084 0.000 1.695 139 C CB -1.275 26.512 27.740 0.079 0.000 1.958 139 C HN 0.115 nan 8.230 nan 0.000 0.619 140 L N 1.958 123.196 121.223 0.025 0.000 2.395 140 L HA 0.321 4.659 4.340 -0.003 0.000 0.269 140 L C 1.011 177.952 176.870 0.117 0.000 1.133 140 L CA 0.321 55.122 54.840 -0.066 0.000 0.812 140 L CB 0.891 42.653 42.059 -0.495 0.000 1.125 140 L HN 0.287 nan 8.230 nan 0.000 0.452 141 T N -0.981 113.608 114.554 0.059 0.000 2.881 141 T HA 0.436 4.784 4.350 -0.003 0.000 0.278 141 T C 1.111 175.811 174.700 0.000 0.000 0.982 141 T CA -0.189 61.950 62.100 0.066 0.000 0.989 141 T CB 1.648 70.507 68.868 -0.015 0.000 1.058 141 T HN 0.619 nan 8.240 nan 0.000 0.529 142 A N 0.427 122.982 122.820 -0.443 0.000 1.908 142 A HA -0.098 4.220 4.320 -0.003 0.000 0.218 142 A C 2.251 179.799 177.584 -0.061 0.000 1.181 142 A CA 2.101 53.923 52.037 -0.359 0.000 0.627 142 A CB -1.278 17.308 19.000 -0.690 0.000 0.818 142 A HN 0.959 nan 8.150 nan 0.000 0.445 143 E N 0.081 120.224 120.200 -0.094 0.000 2.110 143 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 143 E C 2.142 178.745 176.600 0.004 0.000 0.988 143 E CA 1.818 58.198 56.400 -0.033 0.000 0.804 143 E CB -0.361 29.318 29.700 -0.035 0.000 0.745 143 E HN 0.733 nan 8.360 nan 0.000 0.458 144 Q N -1.212 118.590 119.800 0.004 0.000 2.084 144 Q HA -0.171 4.167 4.340 -0.003 0.000 0.202 144 Q C 2.034 177.962 176.000 -0.120 0.000 0.978 144 Q CA 1.545 57.360 55.803 0.020 0.000 0.844 144 Q CB -0.293 28.468 28.738 0.039 0.000 0.898 144 Q HN 0.458 nan 8.270 nan 0.000 0.426 145 Y N 1.068 121.330 120.300 -0.063 0.000 2.151 145 Y HA -0.276 4.272 4.550 -0.003 0.000 0.284 145 Y C 2.258 178.091 175.900 -0.112 0.000 1.166 145 Y CA 1.359 59.402 58.100 -0.094 0.000 1.163 145 Y CB 0.042 38.489 38.460 -0.023 0.000 0.974 145 Y HN 0.023 nan 8.280 nan 0.000 0.511 146 K N -0.022 120.422 120.400 0.075 0.000 2.097 146 K HA -0.173 4.145 4.320 -0.003 0.000 0.205 146 K C 1.869 178.448 176.600 -0.035 0.000 1.050 146 K CA 1.601 57.898 56.287 0.016 0.000 0.938 146 K CB -0.166 32.340 32.500 0.010 0.000 0.718 146 K HN 0.428 nan 8.250 nan 0.000 0.442 147 E N 0.671 120.842 120.200 -0.047 0.000 2.051 147 E HA -0.173 4.175 4.350 -0.003 0.000 0.192 147 E C 2.046 178.547 176.600 -0.165 0.000 0.991 147 E CA 1.393 57.759 56.400 -0.057 0.000 0.799 147 E CB -0.079 29.645 29.700 0.040 0.000 0.748 147 E HN 0.256 nan 8.360 nan 0.000 0.449 148 M N 0.534 119.934 119.600 -0.334 0.000 2.086 148 M HA -0.185 4.293 4.480 -0.003 0.000 0.261 148 M C 2.422 178.580 176.300 -0.238 0.000 1.067 148 M CA 1.411 56.443 55.300 -0.447 0.000 1.116 148 M CB -0.214 31.999 32.600 -0.646 0.000 1.348 148 M HN 0.071 nan 8.290 nan 0.000 0.407 149 E N 0.619 120.725 120.200 -0.157 0.000 2.058 149 E HA -0.268 4.080 4.350 -0.003 0.000 0.194 149 E C 2.071 178.540 176.600 -0.218 0.000 0.997 149 E CA 1.331 57.638 56.400 -0.155 0.000 0.801 149 E CB -0.058 29.613 29.700 -0.048 0.000 0.746 149 E HN 0.386 nan 8.360 nan 0.000 0.450 150 E N 1.109 121.223 120.200 -0.144 0.000 2.051 150 E HA -0.242 4.106 4.350 -0.003 0.000 0.192 150 E C 2.027 178.543 176.600 -0.140 0.000 0.991 150 E CA 1.337 57.661 56.400 -0.127 0.000 0.799 150 E CB -0.101 29.556 29.700 -0.071 0.000 0.748 150 E HN 0.164 nan 8.360 nan 0.000 0.449 151 K N -0.038 120.285 120.400 -0.127 0.000 2.032 151 K HA -0.114 4.205 4.320 -0.003 0.000 0.209 151 K C 2.218 178.745 176.600 -0.122 0.000 1.048 151 K CA 1.477 57.701 56.287 -0.105 0.000 0.927 151 K CB 0.026 32.467 32.500 -0.099 0.000 0.712 151 K HN -0.010 nan 8.250 nan 0.000 0.441 152 V N 0.917 120.741 119.914 -0.150 0.000 2.323 152 V HA -0.227 3.891 4.120 -0.003 0.000 0.244 152 V C 2.336 178.294 176.094 -0.228 0.000 1.041 152 V CA 2.003 64.219 62.300 -0.140 0.000 1.025 152 V CB -0.325 31.437 31.823 -0.102 0.000 0.656 152 V HN 0.530 nan 8.190 nan 0.000 0.451 153 S N -0.301 115.181 115.700 -0.364 0.000 2.368 153 S HA -0.231 4.237 4.470 -0.003 0.000 0.225 153 S C 2.176 176.659 174.600 -0.195 0.000 1.030 153 S CA 1.785 59.736 58.200 -0.414 0.000 0.999 153 S CB -0.700 62.062 63.200 -0.731 0.000 0.844 153 S HN 0.497 nan 8.310 nan 0.000 0.459 154 S N 1.293 116.902 115.700 -0.151 0.000 2.382 154 S HA -0.122 4.346 4.470 -0.003 0.000 0.228 154 S C 1.943 176.493 174.600 -0.083 0.000 1.027 154 S CA 1.866 60.014 58.200 -0.086 0.000 0.991 154 S CB -1.253 61.905 63.200 -0.070 0.000 0.823 154 S HN 0.693 nan 8.310 nan 0.000 0.469 155 T N 2.593 117.085 114.554 -0.103 0.000 2.746 155 T HA 0.039 4.388 4.350 -0.003 0.000 0.267 155 T C 1.629 176.256 174.700 -0.122 0.000 1.039 155 T CA 1.438 63.482 62.100 -0.094 0.000 1.142 155 T CB -0.339 68.477 68.868 -0.086 0.000 0.866 155 T HN 0.356 nan 8.240 nan 0.000 0.444 156 L N 1.704 122.799 121.223 -0.213 0.000 2.376 156 L HA -0.012 4.326 4.340 -0.003 0.000 0.219 156 L C 2.691 179.452 176.870 -0.181 0.000 1.133 156 L CA 0.827 55.417 54.840 -0.416 0.000 0.816 156 L CB -0.629 40.850 42.059 -0.965 0.000 0.933 156 L HN 0.359 nan 8.230 nan 0.000 0.449 157 S N -0.945 114.738 115.700 -0.028 0.000 2.500 157 S HA -0.134 4.334 4.470 -0.003 0.000 0.239 157 S C 1.918 176.551 174.600 0.056 0.000 0.989 157 S CA 1.001 59.247 58.200 0.077 0.000 0.951 157 S CB -0.356 62.871 63.200 0.045 0.000 0.759 157 S HN 0.524 nan 8.310 nan 0.000 0.523 158 S N 0.483 116.189 115.700 0.011 0.000 2.575 158 S HA 0.353 4.821 4.470 -0.003 0.000 0.215 158 S C 0.660 175.275 174.600 0.025 0.000 0.966 158 S CA -0.582 57.625 58.200 0.012 0.000 0.911 158 S CB -0.433 62.761 63.200 -0.011 0.000 0.780 158 S HN 0.282 nan 8.310 nan 0.000 0.514 159 M N 2.511 122.140 119.600 0.049 0.000 2.248 159 M HA 0.432 4.911 4.480 -0.003 0.000 0.337 159 M C 0.399 176.756 176.300 0.095 0.000 1.121 159 M CA 0.554 55.898 55.300 0.073 0.000 1.155 159 M CB -0.164 32.533 32.600 0.161 0.000 1.514 159 M HN 0.336 nan 8.290 nan 0.000 0.452 160 E N 0.634 120.864 120.200 0.050 0.000 2.378 160 E HA 0.377 4.725 4.350 -0.003 0.000 0.265 160 E C -0.557 176.059 176.600 0.028 0.000 0.932 160 E CA -0.781 55.644 56.400 0.040 0.000 0.795 160 E CB 1.661 31.370 29.700 0.015 0.000 1.296 160 E HN 0.642 nan 8.360 nan 0.000 0.438 161 D N 0.784 121.200 120.400 0.026 0.000 3.685 161 D HA -0.319 4.319 4.640 -0.003 0.000 0.152 161 D C 1.045 177.361 176.300 0.026 0.000 0.966 161 D CA 1.523 55.532 54.000 0.015 0.000 1.085 161 D CB -0.524 40.272 40.800 -0.006 0.000 0.521 161 D HN 0.736 nan 8.370 nan 0.000 0.543 162 E N 0.607 120.811 120.200 0.007 0.000 2.160 162 E HA -0.146 4.202 4.350 -0.003 0.000 0.195 162 E C 2.161 178.797 176.600 0.060 0.000 0.991 162 E CA 1.052 57.464 56.400 0.019 0.000 0.810 162 E CB -0.181 29.509 29.700 -0.017 0.000 0.742 162 E HN 0.367 nan 8.360 nan 0.000 0.466 163 L N 0.456 121.697 121.223 0.030 0.000 2.529 163 L HA 0.105 4.443 4.340 -0.003 0.000 0.223 163 L C 1.247 178.334 176.870 0.362 0.000 1.113 163 L CA -0.091 54.810 54.840 0.102 0.000 0.861 163 L CB -0.125 41.788 42.059 -0.243 0.000 1.012 163 L HN -0.046 nan 8.230 nan 0.000 0.461 164 K N 1.242 121.778 120.400 0.226 0.000 2.527 164 K HA 0.270 4.588 4.320 -0.003 0.000 0.278 164 K C 0.163 176.902 176.600 0.232 0.000 0.981 164 K CA 0.705 57.144 56.287 0.253 0.000 1.009 164 K CB 0.516 33.094 32.500 0.131 0.000 0.895 164 K HN 0.138 nan 8.250 nan 0.000 0.493 165 G N 1.344 110.276 108.800 0.220 0.000 2.561 165 G HA2 0.324 4.282 3.960 -0.003 0.000 0.310 165 G HA3 0.324 4.282 3.960 -0.003 0.000 0.310 165 G C -1.503 173.144 174.900 -0.421 0.000 1.292 165 G CA -0.623 44.297 45.100 -0.299 0.000 0.811 165 G HN 0.505 nan 8.290 nan 0.000 0.482 166 T N -0.046 114.016 114.554 -0.819 0.000 2.876 166 T HA 0.501 4.849 4.350 -0.003 0.000 0.289 166 T C -1.612 172.634 174.700 -0.757 0.000 1.014 166 T CA -0.199 61.516 62.100 -0.642 0.000 0.986 166 T CB 1.722 70.150 68.868 -0.733 0.000 1.021 166 T HN 0.504 nan 8.240 nan 0.000 0.458 167 Y N 2.849 122.900 120.300 -0.416 0.000 2.336 167 Y HA 0.480 5.029 4.550 -0.002 0.000 0.335 167 Y C -1.357 174.239 175.900 -0.506 0.000 1.046 167 Y CA -1.197 56.779 58.100 -0.207 0.000 1.198 167 Y CB 0.388 38.883 38.460 0.059 0.000 1.182 167 Y HN 0.595 nan 8.280 nan 0.000 0.502 168 Y N 7.872 127.711 120.300 -0.768 0.000 2.464 168 Y HA 0.385 4.934 4.550 -0.002 0.000 0.326 168 Y C -2.229 173.148 175.900 -0.871 0.000 0.969 168 Y CA -2.883 54.842 58.100 -0.626 0.000 1.270 168 Y CB 0.728 38.957 38.460 -0.385 0.000 1.103 168 Y HN 0.555 nan 8.280 nan 0.000 0.491 169 P HA -0.022 nan 4.420 nan 0.000 0.271 169 P C 0.609 177.801 177.300 -0.181 0.000 1.218 169 P CA -0.290 62.599 63.100 -0.352 0.000 0.780 169 P CB 1.474 33.126 31.700 -0.079 0.000 0.901 170 L N 2.218 123.362 121.223 -0.133 0.000 2.156 170 L HA 0.025 4.364 4.340 -0.003 0.000 0.208 170 L C 0.637 177.447 176.870 -0.100 0.000 1.095 170 L CA 1.778 56.539 54.840 -0.131 0.000 0.770 170 L CB -1.122 40.833 42.059 -0.173 0.000 0.914 170 L HN 0.266 nan 8.230 nan 0.000 0.439 171 T N 0.521 115.022 114.554 -0.088 0.000 2.817 171 T HA 0.413 4.761 4.350 -0.003 0.000 0.295 171 T C 1.069 175.748 174.700 -0.035 0.000 0.958 171 T CA 0.567 62.634 62.100 -0.054 0.000 1.157 171 T CB 0.272 69.117 68.868 -0.039 0.000 0.898 171 T HN 0.598 nan 8.240 nan 0.000 0.536 172 G N 3.508 112.293 108.800 -0.024 0.000 2.217 172 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.246 172 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.246 172 G C 0.211 175.099 174.900 -0.021 0.000 0.990 172 G CA 0.064 45.154 45.100 -0.017 0.000 0.627 172 G HN 0.720 nan 8.290 nan 0.000 0.522 173 M N 2.947 122.526 119.600 -0.034 0.000 2.228 173 M HA 0.486 4.964 4.480 -0.003 0.000 0.351 173 M C 1.283 177.563 176.300 -0.032 0.000 1.233 173 M CA 0.358 55.634 55.300 -0.040 0.000 1.129 173 M CB 0.590 33.149 32.600 -0.068 0.000 1.604 173 M HN 0.723 nan 8.290 nan 0.000 0.457 174 S N 4.808 120.489 115.700 -0.032 0.000 2.579 174 S HA 0.147 4.615 4.470 -0.003 0.000 0.275 174 S C 0.838 175.420 174.600 -0.029 0.000 1.345 174 S CA -0.612 57.572 58.200 -0.025 0.000 1.031 174 S CB 0.975 64.160 63.200 -0.025 0.000 0.892 174 S HN 0.787 nan 8.310 nan 0.000 0.529 175 K N 2.023 122.411 120.400 -0.020 0.000 2.097 175 K HA -0.067 4.251 4.320 -0.003 0.000 0.206 175 K C 2.389 178.972 176.600 -0.029 0.000 1.049 175 K CA 1.616 57.892 56.287 -0.018 0.000 0.933 175 K CB -1.415 31.079 32.500 -0.010 0.000 0.717 175 K HN 0.808 nan 8.250 nan 0.000 0.442 176 A N 0.856 123.659 122.820 -0.029 0.000 1.898 176 A HA -0.127 4.191 4.320 -0.003 0.000 0.216 176 A C 2.371 179.927 177.584 -0.046 0.000 1.181 176 A CA 2.118 54.135 52.037 -0.034 0.000 0.620 176 A CB -0.886 18.096 19.000 -0.029 0.000 0.819 176 A HN 0.307 nan 8.150 nan 0.000 0.442 177 T N -0.622 113.900 114.554 -0.053 0.000 2.777 177 T HA -0.157 4.191 4.350 -0.003 0.000 0.266 177 T C 2.098 176.748 174.700 -0.083 0.000 1.040 177 T CA 1.510 63.566 62.100 -0.073 0.000 1.141 177 T CB -0.224 68.593 68.868 -0.086 0.000 0.868 177 T HN 0.641 nan 8.240 nan 0.000 0.444 178 Q N 0.499 120.252 119.800 -0.079 0.000 2.030 178 Q HA -0.242 4.096 4.340 -0.003 0.000 0.204 178 Q C 2.443 178.394 176.000 -0.082 0.000 0.986 178 Q CA 1.723 57.470 55.803 -0.094 0.000 0.843 178 Q CB -0.140 28.556 28.738 -0.070 0.000 0.904 178 Q HN 0.327 nan 8.270 nan 0.000 0.420 179 Q N 0.459 120.223 119.800 -0.060 0.000 2.124 179 Q HA -0.220 4.118 4.340 -0.003 0.000 0.202 179 Q C 1.822 177.782 176.000 -0.067 0.000 0.977 179 Q CA 2.099 57.868 55.803 -0.056 0.000 0.850 179 Q CB -0.153 28.559 28.738 -0.043 0.000 0.901 179 Q HN 0.501 nan 8.270 nan 0.000 0.429 180 Q N -0.735 119.027 119.800 -0.063 0.000 2.079 180 Q HA -0.113 4.225 4.340 -0.003 0.000 0.200 180 Q C 1.922 177.887 176.000 -0.058 0.000 0.974 180 Q CA 1.153 56.918 55.803 -0.063 0.000 0.840 180 Q CB -0.069 28.638 28.738 -0.051 0.000 0.898 180 Q HN 0.475 nan 8.270 nan 0.000 0.430 181 L N 0.264 121.461 121.223 -0.042 0.000 2.131 181 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 181 L C 2.244 179.103 176.870 -0.018 0.000 1.092 181 L CA 0.794 55.647 54.840 0.023 0.000 0.759 181 L CB -0.200 41.846 42.059 -0.021 0.000 0.903 181 L HN 0.318 nan 8.230 nan 0.000 0.435 182 I N -0.625 119.900 120.570 -0.076 0.000 2.333 182 I HA -0.229 3.939 4.170 -0.003 0.000 0.246 182 I C 1.983 178.014 176.117 -0.143 0.000 1.106 182 I CA 0.924 62.179 61.300 -0.075 0.000 1.411 182 I CB -0.303 37.659 38.000 -0.063 0.000 1.082 182 I HN 0.186 nan 8.210 nan 0.000 0.420 183 D N 0.911 121.205 120.400 -0.176 0.000 2.178 183 D HA -0.172 4.466 4.640 -0.003 0.000 0.201 183 D C 1.381 177.330 176.300 -0.585 0.000 0.980 183 D CA 1.225 55.060 54.000 -0.275 0.000 0.842 183 D CB -0.318 40.375 40.800 -0.177 0.000 0.948 183 D HN 0.280 nan 8.370 nan 0.000 0.472 184 D N -0.346 119.759 120.400 -0.491 0.000 2.336 184 D HA -0.044 4.595 4.640 -0.003 0.000 0.229 184 D C 0.178 175.885 176.300 -0.987 0.000 1.061 184 D CA 0.227 53.818 54.000 -0.682 0.000 0.875 184 D CB 0.032 40.614 40.800 -0.364 0.000 0.904 184 D HN 0.319 nan 8.370 nan 0.000 0.525 185 H N -2.289 116.549 119.070 -0.387 0.000 3.132 185 H HA -0.183 4.371 4.556 -0.003 0.000 0.237 185 H C 0.811 176.009 175.328 -0.215 0.000 1.189 185 H CA 0.534 56.424 56.048 -0.264 0.000 1.129 185 H CB -2.093 27.511 29.762 -0.264 0.000 1.225 185 H HN 0.333 nan 8.280 nan 0.000 0.323 186 F N -0.210 119.824 119.950 0.140 0.000 2.383 186 F HA 0.146 4.672 4.527 -0.002 0.000 0.287 186 F C 1.461 177.480 175.800 0.364 0.000 1.069 186 F CA -0.150 57.955 58.000 0.174 0.000 1.402 186 F CB 0.483 39.483 39.000 -0.000 0.000 1.116 186 F HN 0.004 nan 8.300 nan 0.000 0.549 187 L N 0.895 122.302 121.223 0.307 0.000 2.334 187 L HA 0.399 4.737 4.340 -0.003 0.000 0.275 187 L C -0.293 176.415 176.870 -0.269 0.000 1.036 187 L CA -1.439 53.365 54.840 -0.060 0.000 0.807 187 L CB 0.453 42.340 42.059 -0.286 0.000 1.231 187 L HN 0.059 nan 8.230 nan 0.000 0.438 188 F N 1.622 121.094 119.950 -0.797 0.000 2.553 188 F HA 0.309 4.834 4.527 -0.004 0.000 0.356 188 F C 0.577 176.233 175.800 -0.241 0.000 1.142 188 F CA -0.797 56.721 58.000 -0.804 0.000 1.322 188 F CB -0.331 37.892 39.000 -1.294 0.000 1.126 188 F HN 0.621 nan 8.300 nan 0.000 0.599 189 K N 1.375 121.840 120.400 0.109 0.000 2.219 189 K HA 0.192 4.510 4.320 -0.003 0.000 0.258 189 K C -0.668 176.042 176.600 0.184 0.000 1.008 189 K CA -0.600 55.749 56.287 0.104 0.000 0.928 189 K CB 0.981 33.542 32.500 0.102 0.000 0.983 189 K HN 0.904 nan 8.250 nan 0.000 0.484 190 E N 0.385 120.635 120.200 0.085 0.000 2.231 190 E HA 0.301 4.649 4.350 -0.003 0.000 0.277 190 E C -0.309 176.163 176.600 -0.214 0.000 0.999 190 E CA -0.336 56.038 56.400 -0.044 0.000 0.827 190 E CB 0.891 30.629 29.700 0.062 0.000 1.101 190 E HN 0.858 nan 8.360 nan 0.000 0.393 191 G N 4.178 112.708 108.800 -0.449 0.000 2.401 191 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.283 191 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.283 191 G C -0.561 174.220 174.900 -0.197 0.000 1.117 191 G CA 0.212 45.112 45.100 -0.334 0.000 1.051 191 G HN 0.640 nan 8.290 nan 0.000 0.510 192 D N 0.348 120.647 120.400 -0.168 0.000 2.313 192 D HA 0.227 4.865 4.640 -0.003 0.000 0.239 192 D C 1.866 178.109 176.300 -0.096 0.000 1.142 192 D CA -0.535 53.444 54.000 -0.034 0.000 0.847 192 D CB 0.539 41.389 40.800 0.084 0.000 1.082 192 D HN 0.565 nan 8.370 nan 0.000 0.480 193 R N 3.034 123.410 120.500 -0.208 0.000 2.152 193 R HA -0.124 4.214 4.340 -0.003 0.000 0.232 193 R C 1.343 177.428 176.300 -0.359 0.000 1.117 193 R CA 1.031 56.924 56.100 -0.346 0.000 0.981 193 R CB -0.522 29.481 30.300 -0.496 0.000 0.870 193 R HN 0.322 nan 8.270 nan 0.000 0.451 194 F N 1.560 121.476 119.950 -0.056 0.000 2.163 194 F HA 0.018 4.543 4.527 -0.003 0.000 0.297 194 F C 2.275 178.094 175.800 0.031 0.000 1.094 194 F CA 0.891 58.904 58.000 0.023 0.000 1.290 194 F CB -0.270 38.776 39.000 0.078 0.000 1.017 194 F HN -0.128 nan 8.300 nan 0.000 0.483 195 L N -0.491 120.828 121.223 0.160 0.000 2.109 195 L HA -0.193 4.145 4.340 -0.003 0.000 0.207 195 L C 2.475 179.316 176.870 -0.048 0.000 1.086 195 L CA 1.187 56.029 54.840 0.003 0.000 0.760 195 L CB -0.701 41.388 42.059 0.051 0.000 0.910 195 L HN 0.179 nan 8.230 nan 0.000 0.437 196 Q N -0.366 119.387 119.800 -0.079 0.000 2.061 196 Q HA -0.216 4.122 4.340 -0.003 0.000 0.204 196 Q C 2.171 178.127 176.000 -0.073 0.000 0.984 196 Q CA 2.329 58.068 55.803 -0.107 0.000 0.846 196 Q CB -0.300 28.349 28.738 -0.150 0.000 0.902 196 Q HN 0.611 nan 8.270 nan 0.000 0.421 197 T N -1.957 112.557 114.554 -0.066 0.000 3.072 197 T HA 0.097 4.445 4.350 -0.003 0.000 0.266 197 T C 1.566 176.266 174.700 0.000 0.000 1.127 197 T CA 0.746 62.822 62.100 -0.040 0.000 1.107 197 T CB 0.003 68.840 68.868 -0.052 0.000 0.910 197 T HN 0.236 nan 8.240 nan 0.000 0.513 198 A N 1.541 124.358 122.820 -0.004 0.000 2.278 198 A HA 0.241 4.559 4.320 -0.003 0.000 0.212 198 A C 0.959 178.577 177.584 0.058 0.000 1.213 198 A CA -0.221 51.825 52.037 0.015 0.000 0.840 198 A CB -0.592 18.282 19.000 -0.209 0.000 0.866 198 A HN 0.469 nan 8.150 nan 0.000 0.489 199 N N -1.847 116.863 118.700 0.016 0.000 2.727 199 N HA -0.224 4.514 4.740 -0.003 0.000 0.249 199 N C 0.678 176.200 175.510 0.021 0.000 1.048 199 N CA 0.918 53.973 53.050 0.008 0.000 0.714 199 N CB -1.308 37.194 38.487 0.025 0.000 0.959 199 N HN 0.691 nan 8.380 nan 0.000 0.544 200 A N -1.570 121.258 122.820 0.013 0.000 2.308 200 A HA 0.219 4.537 4.320 -0.003 0.000 0.217 200 A C 1.488 179.107 177.584 0.059 0.000 1.216 200 A CA 0.573 52.608 52.037 -0.003 0.000 0.864 200 A CB 0.312 19.326 19.000 0.023 0.000 0.902 200 A HN 0.510 nan 8.150 nan 0.000 0.499 201 C N 0.480 119.795 119.300 0.024 0.000 2.863 201 C HA 0.335 4.793 4.460 -0.003 0.000 0.284 201 C C 0.876 175.879 174.990 0.023 0.000 1.426 201 C CA -1.011 58.056 59.018 0.082 0.000 1.782 201 C CB -1.491 26.181 27.740 -0.113 0.000 2.554 201 C HN 0.424 nan 8.230 nan 0.000 0.566 202 R N 0.319 120.758 120.500 -0.100 0.000 2.679 202 R HA 0.161 4.499 4.340 -0.003 0.000 0.268 202 R C 0.297 176.359 176.300 -0.397 0.000 1.044 202 R CA 0.492 56.344 56.100 -0.413 0.000 1.105 202 R CB 0.013 29.852 30.300 -0.769 0.000 0.989 202 R HN 0.620 nan 8.270 nan 0.000 0.447 203 Y N -2.470 117.853 120.300 0.037 0.000 4.841 203 Y HA -0.282 4.266 4.550 -0.003 0.000 0.242 203 Y C 0.273 176.159 175.900 -0.022 0.000 1.002 203 Y CA 0.293 58.388 58.100 -0.007 0.000 2.011 203 Y CB -1.643 36.796 38.460 -0.036 0.000 1.554 203 Y HN 0.664 nan 8.280 nan 0.000 0.618 204 W N 5.804 127.036 121.300 -0.114 0.000 2.314 204 W HA 0.064 4.723 4.660 -0.002 0.000 0.339 204 W C -1.546 174.952 176.519 -0.034 0.000 1.293 204 W CA -0.235 57.051 57.345 -0.098 0.000 1.288 204 W CB 0.941 30.348 29.460 -0.088 0.000 1.186 204 W HN 0.012 nan 8.180 nan 0.000 0.566 205 P HA 0.030 nan 4.420 nan 0.000 0.263 205 P C 0.099 177.147 177.300 -0.421 0.000 1.448 205 P CA -0.029 62.660 63.100 -0.685 0.000 0.983 205 P CB 0.115 31.532 31.700 -0.473 0.000 1.481 206 T N 0.928 115.350 114.554 -0.220 0.000 2.871 206 T HA 0.286 4.635 4.350 -0.003 0.000 0.296 206 T C 1.493 176.086 174.700 -0.178 0.000 0.998 206 T CA 1.636 63.655 62.100 -0.134 0.000 1.162 206 T CB -0.082 68.762 68.868 -0.040 0.000 0.947 206 T HN 0.402 nan 8.240 nan 0.000 0.536 207 G N 3.099 111.861 108.800 -0.064 0.000 2.205 207 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.261 207 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.261 207 G C 0.236 175.141 174.900 0.008 0.000 0.980 207 G CA -0.092 45.018 45.100 0.016 0.000 0.632 207 G HN 0.647 nan 8.290 nan 0.000 0.533 208 R N 0.337 120.763 120.500 -0.123 0.000 2.536 208 R HA 0.759 5.098 4.340 -0.003 0.000 0.279 208 R C 0.775 177.139 176.300 0.108 0.000 1.001 208 R CA 0.767 56.812 56.100 -0.092 0.000 1.027 208 R CB 1.589 31.601 30.300 -0.479 0.000 1.096 208 R HN 1.023 nan 8.270 nan 0.000 0.502 209 G N 0.299 109.283 108.800 0.307 0.000 2.340 209 G HA2 0.392 4.350 3.960 -0.003 0.000 0.299 209 G HA3 0.392 4.350 3.960 -0.003 0.000 0.299 209 G C -1.811 173.306 174.900 0.362 0.000 1.291 209 G CA -0.634 44.581 45.100 0.192 0.000 0.841 209 G HN 0.532 nan 8.290 nan 0.000 0.500 210 I N -0.243 120.419 120.570 0.152 0.000 2.607 210 I HA 0.714 4.883 4.170 -0.003 0.000 0.290 210 I C -1.615 174.715 176.117 0.356 0.000 1.129 210 I CA -1.186 60.334 61.300 0.365 0.000 1.042 210 I CB 1.861 40.022 38.000 0.267 0.000 1.242 210 I HN 0.562 nan 8.210 nan 0.000 0.421 211 F N 7.761 127.907 119.950 0.327 0.000 2.399 211 F HA 0.649 5.174 4.527 -0.003 0.000 0.334 211 F C -0.677 175.192 175.800 0.115 0.000 1.097 211 F CA 0.211 58.329 58.000 0.197 0.000 1.076 211 F CB 0.676 39.783 39.000 0.180 0.000 1.162 211 F HN 0.627 nan 8.300 nan 0.000 0.495 212 H N 1.960 120.728 119.070 -0.504 0.000 3.046 212 H HA 0.371 4.926 4.556 -0.003 0.000 0.361 212 H C -1.359 173.670 175.328 -0.499 0.000 1.235 212 H CA -1.494 54.315 56.048 -0.399 0.000 1.146 212 H CB 0.210 29.843 29.762 -0.216 0.000 1.859 212 H HN 0.558 nan 8.280 nan 0.000 0.548 213 N N 0.692 119.373 118.700 -0.032 0.000 2.354 213 N HA 0.003 4.741 4.740 -0.003 0.000 0.246 213 N C -0.080 175.495 175.510 0.108 0.000 1.285 213 N CA -0.104 52.973 53.050 0.045 0.000 0.925 213 N CB 0.439 39.036 38.487 0.185 0.000 1.174 213 N HN 0.717 nan 8.380 nan 0.000 0.478 214 D N -0.148 120.292 120.400 0.066 0.000 2.178 214 D HA -0.073 4.565 4.640 -0.003 0.000 0.201 214 D C 1.467 177.762 176.300 -0.008 0.000 0.980 214 D CA 1.660 55.698 54.000 0.063 0.000 0.842 214 D CB -0.477 40.344 40.800 0.036 0.000 0.948 214 D HN 0.743 nan 8.370 nan 0.000 0.472 215 A N 0.253 123.063 122.820 -0.016 0.000 2.167 215 A HA -0.050 4.268 4.320 -0.003 0.000 0.214 215 A C 0.783 178.266 177.584 -0.169 0.000 1.151 215 A CA 0.391 52.394 52.037 -0.057 0.000 0.735 215 A CB -0.286 18.711 19.000 -0.004 0.000 0.802 215 A HN 0.204 nan 8.150 nan 0.000 0.467 216 K N -1.154 119.095 120.400 -0.251 0.000 3.125 216 K HA -0.156 4.162 4.320 -0.003 0.000 0.268 216 K C 0.690 177.143 176.600 -0.244 0.000 1.078 216 K CA 0.903 56.862 56.287 -0.546 0.000 0.775 216 K CB -2.343 29.351 32.500 -1.343 0.000 1.253 216 K HN 0.780 nan 8.250 nan 0.000 0.486 217 T N -2.571 111.968 114.554 -0.026 0.000 3.014 217 T HA 0.171 4.519 4.350 -0.003 0.000 0.250 217 T C 0.115 174.929 174.700 0.191 0.000 1.060 217 T CA -0.119 62.035 62.100 0.090 0.000 1.040 217 T CB 0.086 69.010 68.868 0.093 0.000 0.971 217 T HN 0.244 nan 8.240 nan 0.000 0.497 218 F N 1.903 121.876 119.950 0.039 0.000 2.536 218 F HA 0.737 5.262 4.527 -0.004 0.000 0.322 218 F C -2.111 173.787 175.800 0.164 0.000 1.144 218 F CA -2.446 55.610 58.000 0.093 0.000 0.924 218 F CB 1.281 40.350 39.000 0.115 0.000 1.181 218 F HN -0.084 nan 8.300 nan 0.000 0.438 219 L N 5.901 126.843 121.223 -0.469 0.000 2.393 219 L HA 0.811 5.149 4.340 -0.003 0.000 0.260 219 L C -1.164 175.502 176.870 -0.340 0.000 1.002 219 L CA -1.022 53.643 54.840 -0.292 0.000 0.818 219 L CB 2.243 44.307 42.059 0.008 0.000 1.369 219 L HN 0.360 nan 8.230 nan 0.000 0.412 220 V N 0.049 119.954 119.914 -0.015 0.000 2.525 220 V HA 0.433 4.552 4.120 -0.003 0.000 0.299 220 V C -1.224 175.128 176.094 0.430 0.000 1.034 220 V CA -0.535 61.822 62.300 0.096 0.000 0.863 220 V CB 1.831 33.691 31.823 0.063 0.000 0.999 220 V HN 0.549 nan 8.190 nan 0.000 0.423 221 W N 3.700 125.142 121.300 0.237 0.000 2.316 221 W HA 0.607 5.265 4.660 -0.004 0.000 0.311 221 W C -0.242 176.424 176.519 0.244 0.000 1.217 221 W CA -1.047 56.511 57.345 0.355 0.000 1.199 221 W CB 1.233 30.910 29.460 0.362 0.000 1.202 221 W HN 0.257 nan 8.180 nan 0.000 0.528 222 V N 5.396 125.612 119.914 0.503 0.000 2.384 222 V HA 0.191 4.309 4.120 -0.003 0.000 0.287 222 V C 0.185 176.375 176.094 0.160 0.000 1.020 222 V CA -0.999 61.477 62.300 0.293 0.000 0.850 222 V CB 1.039 33.038 31.823 0.292 0.000 0.987 222 V HN 0.668 nan 8.190 nan 0.000 0.436 223 N N 2.554 121.331 118.700 0.129 0.000 2.776 223 N HA -0.161 4.577 4.740 -0.003 0.000 0.249 223 N C 0.755 176.231 175.510 -0.058 0.000 1.111 223 N CA 1.380 54.501 53.050 0.119 0.000 0.711 223 N CB -0.393 38.212 38.487 0.197 0.000 1.065 223 N HN 0.920 nan 8.380 nan 0.000 0.556 224 E N 0.876 120.951 120.200 -0.209 0.000 3.280 224 E HA 0.043 4.391 4.350 -0.003 0.000 0.487 224 E C 1.222 177.840 176.600 0.031 0.000 0.261 224 E CA 0.050 56.258 56.400 -0.320 0.000 2.810 224 E CB 0.148 29.294 29.700 -0.923 0.000 2.284 224 E HN 0.359 nan 8.360 nan 0.000 0.409 225 E N -0.106 120.167 120.200 0.120 0.000 2.106 225 E HA -0.106 4.242 4.350 -0.003 0.000 0.192 225 E C -0.143 176.594 176.600 0.228 0.000 0.984 225 E CA 0.900 57.443 56.400 0.238 0.000 0.806 225 E CB 0.209 30.101 29.700 0.320 0.000 0.750 225 E HN 0.210 nan 8.360 nan 0.000 0.458 226 D N -2.063 118.462 120.400 0.207 0.000 2.374 226 D HA 0.150 4.788 4.640 -0.003 0.000 0.239 226 D C 0.582 177.010 176.300 0.214 0.000 0.991 226 D CA -0.453 53.643 54.000 0.160 0.000 0.960 226 D CB 0.935 41.808 40.800 0.121 0.000 1.284 226 D HN 0.212 nan 8.370 nan 0.000 0.512 227 H N -0.388 118.766 119.070 0.141 0.000 2.352 227 H HA -0.058 4.496 4.556 -0.003 0.000 0.299 227 H C 0.053 175.437 175.328 0.094 0.000 1.097 227 H CA 0.666 56.770 56.048 0.094 0.000 1.311 227 H CB 0.273 30.086 29.762 0.085 0.000 1.377 227 H HN -0.007 nan 8.280 nan 0.000 0.504 228 L N 0.522 121.860 121.223 0.191 0.000 2.381 228 L HA 0.379 4.717 4.340 -0.003 0.000 0.268 228 L C -0.458 176.462 176.870 0.084 0.000 0.997 228 L CA -0.610 54.305 54.840 0.125 0.000 0.818 228 L CB 2.228 44.303 42.059 0.026 0.000 1.310 228 L HN 0.027 nan 8.230 nan 0.000 0.416 229 R N 3.207 123.783 120.500 0.127 0.000 2.480 229 R HA 0.647 4.985 4.340 -0.003 0.000 0.306 229 R C -1.158 175.091 176.300 -0.085 0.000 0.958 229 R CA -0.517 55.574 56.100 -0.015 0.000 0.861 229 R CB 1.932 32.175 30.300 -0.096 0.000 1.171 229 R HN 0.546 nan 8.270 nan 0.000 0.445 230 I N 4.827 125.346 120.570 -0.085 0.000 2.362 230 I HA 0.458 4.627 4.170 -0.003 0.000 0.289 230 I C -0.026 176.075 176.117 -0.028 0.000 0.994 230 I CA -0.521 60.773 61.300 -0.009 0.000 1.158 230 I CB 1.272 39.315 38.000 0.071 0.000 1.315 230 I HN 0.345 nan 8.210 nan 0.000 0.451 231 I N 4.833 125.386 120.570 -0.029 0.000 2.533 231 I HA 0.358 4.526 4.170 -0.003 0.000 0.290 231 I C -0.305 175.883 176.117 0.118 0.000 1.056 231 I CA -0.390 60.883 61.300 -0.046 0.000 1.057 231 I CB 2.249 40.125 38.000 -0.206 0.000 1.240 231 I HN 0.452 nan 8.210 nan 0.000 0.423 232 S N 7.881 123.646 115.700 0.109 0.000 2.500 232 S HA 0.921 5.389 4.470 -0.003 0.000 0.301 232 S C -0.721 173.939 174.600 0.099 0.000 1.092 232 S CA -0.572 57.714 58.200 0.143 0.000 1.030 232 S CB 0.959 64.221 63.200 0.103 0.000 1.031 232 S HN 0.631 nan 8.310 nan 0.000 0.483 233 M N 3.071 122.740 119.600 0.115 0.000 2.643 233 M HA 0.585 5.063 4.480 -0.003 0.000 0.276 233 M C -1.923 174.445 176.300 0.113 0.000 1.200 233 M CA -0.847 54.512 55.300 0.098 0.000 0.863 233 M CB 1.847 34.508 32.600 0.103 0.000 1.711 233 M HN 0.699 nan 8.290 nan 0.000 0.492 234 Q N 0.007 119.859 119.800 0.087 0.000 2.633 234 Q HA 0.546 4.884 4.340 -0.003 0.000 0.289 234 Q C -1.704 174.334 176.000 0.063 0.000 0.940 234 Q CA -1.365 54.492 55.803 0.090 0.000 0.785 234 Q CB 1.640 30.422 28.738 0.075 0.000 1.467 234 Q HN 0.620 nan 8.270 nan 0.000 0.401 235 K N 0.527 120.967 120.400 0.066 0.000 2.336 235 K HA 0.484 4.802 4.320 -0.003 0.000 0.262 235 K C 0.724 177.350 176.600 0.044 0.000 0.992 235 K CA 1.474 57.791 56.287 0.050 0.000 0.927 235 K CB 0.197 32.729 32.500 0.052 0.000 0.956 235 K HN 0.969 nan 8.250 nan 0.000 0.495 236 G N 0.162 108.987 108.800 0.041 0.000 2.725 236 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.220 236 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.220 236 G C 0.363 175.288 174.900 0.042 0.000 1.357 236 G CA -0.260 44.864 45.100 0.040 0.000 0.866 236 G HN 0.713 nan 8.290 nan 0.000 0.548 237 G N -0.947 107.877 108.800 0.041 0.000 3.774 237 G HA2 0.428 4.386 3.960 -0.003 0.000 0.287 237 G HA3 0.428 4.386 3.960 -0.003 0.000 0.287 237 G C 0.105 175.024 174.900 0.032 0.000 1.030 237 G CA 1.009 46.132 45.100 0.038 0.000 0.824 237 G HN 0.752 nan 8.290 nan 0.000 0.518 238 D N 1.359 121.780 120.400 0.035 0.000 2.508 238 D HA 0.079 4.717 4.640 -0.003 0.000 0.224 238 D C 1.657 177.981 176.300 0.041 0.000 1.171 238 D CA -0.589 53.431 54.000 0.035 0.000 1.006 238 D CB 0.598 41.419 40.800 0.036 0.000 1.073 238 D HN 0.058 nan 8.370 nan 0.000 0.513 239 L N 4.088 125.330 121.223 0.033 0.000 2.083 239 L HA -0.088 4.250 4.340 -0.003 0.000 0.209 239 L C 2.124 179.035 176.870 0.067 0.000 1.083 239 L CA 1.765 56.628 54.840 0.039 0.000 0.752 239 L CB -0.434 41.623 42.059 -0.003 0.000 0.899 239 L HN 0.265 nan 8.230 nan 0.000 0.433 240 K N -1.287 119.145 120.400 0.053 0.000 2.044 240 K HA -0.203 4.115 4.320 -0.003 0.000 0.210 240 K C 1.899 178.558 176.600 0.098 0.000 1.049 240 K CA 2.175 58.510 56.287 0.081 0.000 0.927 240 K CB -0.289 32.245 32.500 0.058 0.000 0.713 240 K HN 0.411 nan 8.250 nan 0.000 0.443 241 T N 0.647 115.240 114.554 0.066 0.000 2.708 241 T HA -0.109 4.239 4.350 -0.003 0.000 0.266 241 T C 1.869 176.601 174.700 0.054 0.000 1.037 241 T CA 1.421 63.551 62.100 0.049 0.000 1.146 241 T CB -0.142 68.748 68.868 0.038 0.000 0.865 241 T HN 0.016 nan 8.240 nan 0.000 0.435 242 V N 0.360 120.319 119.914 0.075 0.000 2.287 242 V HA -0.185 3.933 4.120 -0.003 0.000 0.248 242 V C 2.023 178.173 176.094 0.093 0.000 1.053 242 V CA 1.729 64.077 62.300 0.080 0.000 1.027 242 V CB -0.674 31.201 31.823 0.087 0.000 0.646 242 V HN 0.502 nan 8.190 nan 0.000 0.447 243 Y N 1.283 121.574 120.300 -0.016 0.000 2.200 243 Y HA -0.227 4.322 4.550 -0.002 0.000 0.290 243 Y C 2.548 178.382 175.900 -0.110 0.000 1.137 243 Y CA 2.231 60.309 58.100 -0.037 0.000 1.163 243 Y CB -0.171 38.293 38.460 0.007 0.000 0.988 243 Y HN 0.159 nan 8.280 nan 0.000 0.518 244 K N 0.830 121.235 120.400 0.007 0.000 2.097 244 K HA -0.200 4.118 4.320 -0.003 0.000 0.206 244 K C 2.351 178.818 176.600 -0.222 0.000 1.049 244 K CA 1.686 57.892 56.287 -0.133 0.000 0.933 244 K CB -0.398 32.083 32.500 -0.032 0.000 0.717 244 K HN 0.318 nan 8.250 nan 0.000 0.442 245 R N -0.089 120.323 120.500 -0.147 0.000 2.075 245 R HA -0.104 4.234 4.340 -0.003 0.000 0.232 245 R C 2.159 178.310 176.300 -0.249 0.000 1.126 245 R CA 1.392 57.390 56.100 -0.170 0.000 0.963 245 R CB -0.402 29.854 30.300 -0.073 0.000 0.858 245 R HN 0.272 nan 8.270 nan 0.000 0.435 246 L N 0.798 121.880 121.223 -0.236 0.000 2.012 246 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 246 L C 2.142 178.695 176.870 -0.527 0.000 1.073 246 L CA 1.570 56.243 54.840 -0.277 0.000 0.748 246 L CB -0.465 41.454 42.059 -0.232 0.000 0.891 246 L HN 0.004 nan 8.230 nan 0.000 0.431 247 V N -0.603 118.799 119.914 -0.854 0.000 2.255 247 V HA -0.353 3.765 4.120 -0.003 0.000 0.247 247 V C 2.492 178.178 176.094 -0.680 0.000 1.051 247 V CA 2.369 63.907 62.300 -1.270 0.000 1.018 247 V CB -1.185 29.813 31.823 -1.374 0.000 0.641 247 V HN 0.574 nan 8.190 nan 0.000 0.445 248 T N 0.371 114.647 114.554 -0.463 0.000 2.665 248 T HA -0.246 4.103 4.350 -0.003 0.000 0.268 248 T C 2.017 176.553 174.700 -0.273 0.000 1.035 248 T CA 1.899 63.818 62.100 -0.303 0.000 1.151 248 T CB -0.498 68.217 68.868 -0.254 0.000 0.862 248 T HN 0.599 nan 8.240 nan 0.000 0.438 249 A N 0.796 123.412 122.820 -0.340 0.000 1.873 249 A HA -0.024 4.294 4.320 -0.003 0.000 0.215 249 A C 2.618 180.132 177.584 -0.115 0.000 1.186 249 A CA 1.400 53.237 52.037 -0.333 0.000 0.616 249 A CB -0.990 17.686 19.000 -0.540 0.000 0.823 249 A HN 0.350 nan 8.150 nan 0.000 0.442 250 V N 0.707 120.568 119.914 -0.088 0.000 2.343 250 V HA -0.236 3.882 4.120 -0.003 0.000 0.247 250 V C 2.149 178.323 176.094 0.134 0.000 1.051 250 V CA 2.295 64.638 62.300 0.071 0.000 1.036 250 V CB -0.867 31.053 31.823 0.163 0.000 0.654 250 V HN 0.477 nan 8.190 nan 0.000 0.451 251 D N -0.019 120.429 120.400 0.081 0.000 2.144 251 D HA -0.165 4.473 4.640 -0.003 0.000 0.199 251 D C 2.060 178.403 176.300 0.071 0.000 0.984 251 D CA 1.609 55.688 54.000 0.131 0.000 0.834 251 D CB -0.382 40.465 40.800 0.078 0.000 0.955 251 D HN 0.509 nan 8.370 nan 0.000 0.465 252 N N 0.043 118.747 118.700 0.006 0.000 2.142 252 N HA -0.048 4.690 4.740 -0.003 0.000 0.186 252 N C 1.807 177.332 175.510 0.025 0.000 1.023 252 N CA 0.690 53.737 53.050 -0.005 0.000 0.852 252 N CB -0.032 38.422 38.487 -0.055 0.000 0.998 252 N HN 0.074 nan 8.380 nan 0.000 0.424 253 I N 0.643 121.251 120.570 0.064 0.000 2.286 253 I HA -0.194 3.974 4.170 -0.003 0.000 0.248 253 I C 1.926 178.115 176.117 0.120 0.000 1.115 253 I CA 1.063 62.431 61.300 0.114 0.000 1.392 253 I CB -0.301 37.824 38.000 0.208 0.000 1.065 253 I HN 0.271 nan 8.210 nan 0.000 0.418 254 E N 0.596 120.915 120.200 0.199 0.000 2.153 254 E HA -0.204 4.144 4.350 -0.003 0.000 0.194 254 E C 2.218 178.826 176.600 0.014 0.000 0.988 254 E CA 1.615 58.108 56.400 0.154 0.000 0.811 254 E CB -0.126 29.729 29.700 0.258 0.000 0.746 254 E HN 0.549 nan 8.360 nan 0.000 0.466 255 S N 0.391 116.107 115.700 0.026 0.000 2.515 255 S HA -0.062 4.407 4.470 -0.003 0.000 0.231 255 S C 1.594 176.169 174.600 -0.043 0.000 0.987 255 S CA 0.745 58.944 58.200 -0.002 0.000 0.936 255 S CB 0.093 63.298 63.200 0.009 0.000 0.766 255 S HN 0.128 nan 8.310 nan 0.000 0.528 256 K N -0.341 120.014 120.400 -0.074 0.000 2.367 256 K HA 0.426 4.744 4.320 -0.003 0.000 0.198 256 K C -0.076 176.428 176.600 -0.161 0.000 1.132 256 K CA 0.163 56.395 56.287 -0.092 0.000 0.941 256 K CB 0.345 32.805 32.500 -0.066 0.000 1.052 256 K HN 0.268 nan 8.250 nan 0.000 0.507 257 L N 3.059 124.101 121.223 -0.303 0.000 2.346 257 L HA 0.395 4.734 4.340 -0.003 0.000 0.276 257 L C -2.565 173.876 176.870 -0.716 0.000 1.006 257 L CA -2.350 52.200 54.840 -0.483 0.000 0.817 257 L CB 1.925 43.619 42.059 -0.608 0.000 1.272 257 L HN -0.113 nan 8.230 nan 0.000 0.421 258 P HA 0.270 nan 4.420 nan 0.000 0.287 258 P C -1.183 176.000 177.300 -0.196 0.000 1.294 258 P CA 0.079 63.025 63.100 -0.257 0.000 0.776 258 P CB 0.307 31.961 31.700 -0.077 0.000 0.889 259 F N 0.245 120.302 119.950 0.177 0.000 2.507 259 F HA 0.307 4.834 4.527 -0.001 0.000 0.327 259 F C 1.079 177.051 175.800 0.286 0.000 1.068 259 F CA -1.064 57.077 58.000 0.235 0.000 0.965 259 F CB 1.600 40.751 39.000 0.251 0.000 1.192 259 F HN 0.109 nan 8.300 nan 0.000 0.476 260 S N 1.575 117.575 115.700 0.500 0.000 2.505 260 S HA 0.102 4.570 4.470 -0.003 0.000 0.276 260 S C -0.699 174.134 174.600 0.388 0.000 1.274 260 S CA -0.217 58.193 58.200 0.350 0.000 1.053 260 S CB -0.146 63.210 63.200 0.261 0.000 0.919 260 S HN 0.465 nan 8.310 nan 0.000 0.490 261 H N 2.409 121.554 119.070 0.125 0.000 2.717 261 H HA 0.364 4.918 4.556 -0.003 0.000 0.366 261 H C -1.620 173.677 175.328 -0.052 0.000 1.132 261 H CA -0.517 55.478 56.048 -0.088 0.000 1.180 261 H CB 1.812 31.387 29.762 -0.313 0.000 1.678 261 H HN 0.592 nan 8.280 nan 0.000 0.537 262 D N 2.795 122.890 120.400 -0.508 0.000 2.498 262 D HA 0.027 4.665 4.640 -0.003 0.000 0.247 262 D C 0.302 176.414 176.300 -0.314 0.000 1.070 262 D CA -0.382 53.479 54.000 -0.231 0.000 0.842 262 D CB 2.295 43.052 40.800 -0.072 0.000 1.361 262 D HN 0.637 nan 8.370 nan 0.000 0.484 263 D N 2.407 122.734 120.400 -0.121 0.000 2.182 263 D HA -0.178 4.460 4.640 -0.003 0.000 0.201 263 D C 1.725 177.945 176.300 -0.134 0.000 0.986 263 D CA 1.336 55.288 54.000 -0.080 0.000 0.847 263 D CB 0.286 41.055 40.800 -0.052 0.000 0.942 263 D HN 0.453 nan 8.370 nan 0.000 0.467 264 R N -1.633 118.718 120.500 -0.248 0.000 2.123 264 R HA 0.110 4.448 4.340 -0.003 0.000 0.209 264 R C 1.564 177.677 176.300 -0.312 0.000 1.078 264 R CA 0.373 56.266 56.100 -0.345 0.000 1.028 264 R CB -0.189 29.728 30.300 -0.638 0.000 0.939 264 R HN 0.137 nan 8.270 nan 0.000 0.463 265 F N 0.886 120.750 119.950 -0.143 0.000 2.727 265 F HA 0.348 4.872 4.527 -0.004 0.000 0.302 265 F C 1.404 176.928 175.800 -0.460 0.000 1.097 265 F CA 0.072 57.882 58.000 -0.317 0.000 1.330 265 F CB 0.896 39.637 39.000 -0.432 0.000 1.084 265 F HN 0.364 nan 8.300 nan 0.000 0.578 266 G N 1.173 109.746 108.800 -0.379 0.000 2.566 266 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.280 266 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.280 266 G C -0.227 174.248 174.900 -0.708 0.000 1.225 266 G CA -0.523 44.173 45.100 -0.675 0.000 0.966 266 G HN 0.098 nan 8.290 nan 0.000 0.560 267 F N 1.083 120.900 119.950 -0.222 0.000 2.495 267 F HA 0.492 5.017 4.527 -0.004 0.000 0.365 267 F C 1.355 177.104 175.800 -0.085 0.000 1.090 267 F CA -0.294 57.675 58.000 -0.052 0.000 1.235 267 F CB 0.592 39.605 39.000 0.022 0.000 1.119 267 F HN 0.320 nan 8.300 nan 0.000 0.562 268 L N 3.355 124.697 121.223 0.198 0.000 2.371 268 L HA 0.468 4.807 4.340 -0.003 0.000 0.272 268 L C 0.319 177.340 176.870 0.252 0.000 1.124 268 L CA -0.327 54.632 54.840 0.198 0.000 0.816 268 L CB 1.124 43.398 42.059 0.358 0.000 1.129 268 L HN 0.744 nan 8.230 nan 0.000 0.448 269 T N -1.929 112.699 114.554 0.122 0.000 2.841 269 T HA 0.296 4.644 4.350 -0.003 0.000 0.296 269 T C 0.322 174.769 174.700 -0.422 0.000 1.166 269 T CA -0.632 61.462 62.100 -0.010 0.000 1.007 269 T CB 1.298 70.163 68.868 -0.004 0.000 1.253 269 T HN 0.333 nan 8.240 nan 0.000 0.511 270 F N 0.683 120.257 119.950 -0.626 0.000 2.206 270 F HA 0.288 4.813 4.527 -0.003 0.000 0.298 270 F C 1.141 176.806 175.800 -0.225 0.000 1.090 270 F CA -0.914 56.616 58.000 -0.782 0.000 1.323 270 F CB -0.425 38.408 39.000 -0.279 0.000 1.028 270 F HN 0.786 nan 8.300 nan 0.000 0.492 271 C N 3.630 122.852 119.300 -0.131 0.000 2.350 271 C HA 0.395 4.853 4.460 -0.003 0.000 0.348 271 C C -0.887 174.033 174.990 -0.116 0.000 1.260 271 C CA -1.859 57.025 59.018 -0.224 0.000 1.966 271 C CB 0.847 28.449 27.740 -0.230 0.000 2.380 271 C HN 0.284 nan 8.230 nan 0.000 0.535 272 P HA -0.096 nan 4.420 nan 0.000 0.225 272 P C 1.320 178.584 177.300 -0.059 0.000 1.148 272 P CA 2.030 65.140 63.100 0.017 0.000 0.779 272 P CB -0.313 31.495 31.700 0.181 0.000 0.780 273 T N -4.306 110.059 114.554 -0.315 0.000 3.007 273 T HA -0.004 4.344 4.350 -0.003 0.000 0.270 273 T C 1.405 176.074 174.700 -0.052 0.000 1.107 273 T CA 0.803 62.574 62.100 -0.548 0.000 1.118 273 T CB -0.785 67.496 68.868 -0.978 0.000 0.889 273 T HN -0.010 nan 8.240 nan 0.000 0.506 274 N N 0.498 119.175 118.700 -0.039 0.000 2.203 274 N HA 0.347 5.085 4.740 -0.003 0.000 0.207 274 N C 0.240 175.733 175.510 -0.029 0.000 1.130 274 N CA -0.114 52.940 53.050 0.007 0.000 0.861 274 N CB 0.220 38.710 38.487 0.005 0.000 1.005 274 N HN 0.449 nan 8.380 nan 0.000 0.507 275 L N -0.495 120.666 121.223 -0.102 0.000 2.468 275 L HA 0.228 4.566 4.340 -0.003 0.000 0.253 275 L C 1.786 178.466 176.870 -0.317 0.000 1.237 275 L CA 0.586 55.278 54.840 -0.246 0.000 0.823 275 L CB 0.031 41.840 42.059 -0.418 0.000 1.124 275 L HN 0.278 nan 8.230 nan 0.000 0.504 276 G N 0.023 108.549 108.800 -0.456 0.000 2.866 276 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.274 276 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.274 276 G C 0.807 175.387 174.900 -0.533 0.000 1.413 276 G CA 0.579 45.065 45.100 -1.023 0.000 0.997 276 G HN 0.775 nan 8.290 nan 0.000 0.559 277 T N -1.000 113.430 114.554 -0.207 0.000 3.023 277 T HA 0.220 4.568 4.350 -0.003 0.000 0.266 277 T C 2.217 176.959 174.700 0.070 0.000 1.093 277 T CA 2.805 64.958 62.100 0.089 0.000 1.129 277 T CB -0.744 68.219 68.868 0.158 0.000 0.899 277 T HN 2.834 nan 8.240 nan 0.000 0.491 278 T N -1.118 113.449 114.554 0.022 0.000 6.387 278 T HA -0.305 4.043 4.350 -0.003 0.000 0.290 278 T C -0.051 174.686 174.700 0.061 0.000 1.901 278 T CA 1.214 63.332 62.100 0.030 0.000 3.035 278 T CB -2.749 66.118 68.868 -0.000 0.000 1.917 278 T HN 0.775 nan 8.240 nan 0.000 1.121 279 M N 0.932 120.592 119.600 0.100 0.000 2.209 279 M HA 0.576 5.054 4.480 -0.003 0.000 0.355 279 M C -0.048 176.323 176.300 0.118 0.000 1.171 279 M CA -0.869 54.508 55.300 0.129 0.000 1.069 279 M CB 1.110 33.826 32.600 0.193 0.000 1.622 279 M HN 0.358 nan 8.290 nan 0.000 0.459 280 R N 3.922 124.480 120.500 0.097 0.000 2.422 280 R HA 0.659 4.997 4.340 -0.003 0.000 0.307 280 R C -1.699 174.649 176.300 0.079 0.000 1.004 280 R CA -0.300 55.851 56.100 0.085 0.000 0.882 280 R CB 1.419 31.760 30.300 0.068 0.000 1.164 280 R HN 0.826 nan 8.270 nan 0.000 0.489 281 A N 2.905 125.775 122.820 0.082 0.000 2.260 281 A HA 0.567 4.885 4.320 -0.003 0.000 0.314 281 A C -0.604 177.009 177.584 0.047 0.000 1.257 281 A CA -0.456 51.624 52.037 0.073 0.000 0.871 281 A CB 0.967 20.009 19.000 0.069 0.000 1.166 281 A HN 0.776 nan 8.150 nan 0.000 0.522 282 S N 0.946 116.669 115.700 0.039 0.000 2.595 282 S HA 0.813 5.282 4.470 -0.003 0.000 0.281 282 S C -0.503 174.116 174.600 0.033 0.000 1.117 282 S CA -0.177 58.047 58.200 0.040 0.000 0.873 282 S CB 1.266 64.496 63.200 0.049 0.000 1.108 282 S HN 1.839 nan 8.310 nan 0.000 0.477 283 V N -0.961 118.988 119.914 0.058 0.000 2.864 283 V HA 0.623 4.741 4.120 -0.003 0.000 0.314 283 V C -0.731 175.474 176.094 0.186 0.000 1.073 283 V CA -0.811 61.535 62.300 0.076 0.000 0.956 283 V CB 1.254 33.116 31.823 0.065 0.000 1.023 283 V HN 1.060 nan 8.190 nan 0.000 0.435 284 H N 3.109 122.175 119.070 -0.008 0.000 2.594 284 H HA 0.685 5.239 4.556 -0.003 0.000 0.304 284 H C -0.775 174.569 175.328 0.026 0.000 1.068 284 H CA -0.307 55.730 56.048 -0.019 0.000 1.308 284 H CB 1.752 31.464 29.762 -0.083 0.000 1.409 284 H HN 0.714 nan 8.280 nan 0.000 0.460 285 I N 3.062 123.715 120.570 0.139 0.000 2.802 285 I HA 0.182 4.350 4.170 -0.003 0.000 0.298 285 I C -1.237 174.985 176.117 0.174 0.000 1.176 285 I CA -0.726 60.664 61.300 0.150 0.000 1.025 285 I CB 2.439 40.517 38.000 0.131 0.000 1.243 285 I HN 0.612 nan 8.210 nan 0.000 0.424 286 Q N 7.277 127.194 119.800 0.195 0.000 2.293 286 Q HA 0.621 4.959 4.340 -0.003 0.000 0.261 286 Q C -1.311 174.861 176.000 0.287 0.000 0.960 286 Q CA -0.541 55.392 55.803 0.217 0.000 0.882 286 Q CB 2.466 31.287 28.738 0.139 0.000 1.275 286 Q HN 0.536 nan 8.270 nan 0.000 0.445 287 L N 3.646 125.006 121.223 0.229 0.000 2.475 287 L HA 0.266 4.604 4.340 -0.003 0.000 0.253 287 L C -1.914 175.025 176.870 0.116 0.000 1.483 287 L CA -1.324 53.602 54.840 0.144 0.000 0.869 287 L CB 1.223 43.285 42.059 0.005 0.000 1.086 287 L HN 0.479 nan 8.230 nan 0.000 0.514 288 P HA -0.160 nan 4.420 nan 0.000 0.217 288 P C 1.084 178.426 177.300 0.070 0.000 1.150 288 P CA 1.382 64.550 63.100 0.113 0.000 0.832 288 P CB 0.418 32.181 31.700 0.104 0.000 0.787 289 K N -0.329 120.107 120.400 0.060 0.000 2.062 289 K HA 0.023 4.341 4.320 -0.003 0.000 0.205 289 K C 2.326 178.927 176.600 0.002 0.000 1.051 289 K CA 0.930 57.235 56.287 0.030 0.000 0.941 289 K CB -0.534 31.984 32.500 0.030 0.000 0.719 289 K HN 0.135 nan 8.250 nan 0.000 0.440 290 L N 0.425 121.636 121.223 -0.019 0.000 2.201 290 L HA -0.079 4.259 4.340 -0.003 0.000 0.212 290 L C 2.277 179.099 176.870 -0.080 0.000 1.105 290 L CA 0.740 55.548 54.840 -0.053 0.000 0.775 290 L CB -0.375 41.637 42.059 -0.079 0.000 0.913 290 L HN 0.194 nan 8.230 nan 0.000 0.440 291 A N -0.496 122.277 122.820 -0.079 0.000 2.218 291 A HA -0.087 4.231 4.320 -0.003 0.000 0.209 291 A C 2.157 179.734 177.584 -0.012 0.000 1.168 291 A CA 0.508 52.477 52.037 -0.114 0.000 0.804 291 A CB -0.091 18.834 19.000 -0.124 0.000 0.834 291 A HN 0.174 nan 8.150 nan 0.000 0.482 292 K N 0.898 121.304 120.400 0.009 0.000 2.044 292 K HA -0.177 4.141 4.320 -0.003 0.000 0.210 292 K C 0.159 176.767 176.600 0.013 0.000 1.049 292 K CA 1.704 58.005 56.287 0.023 0.000 0.927 292 K CB -0.052 32.459 32.500 0.019 0.000 0.713 292 K HN 0.354 nan 8.250 nan 0.000 0.443 293 D N -0.414 119.984 120.400 -0.004 0.000 2.454 293 D HA 0.087 4.725 4.640 -0.003 0.000 0.225 293 D C 0.405 176.690 176.300 -0.025 0.000 1.081 293 D CA -0.272 53.724 54.000 -0.007 0.000 0.864 293 D CB 1.052 41.846 40.800 -0.010 0.000 1.040 293 D HN 0.106 nan 8.370 nan 0.000 0.517 294 R N 3.329 123.820 120.500 -0.016 0.000 2.249 294 R HA -0.094 4.245 4.340 -0.003 0.000 0.230 294 R C 1.210 177.481 176.300 -0.048 0.000 1.121 294 R CA 1.502 57.577 56.100 -0.042 0.000 0.997 294 R CB 0.138 30.442 30.300 0.007 0.000 0.867 294 R HN 0.267 nan 8.270 nan 0.000 0.465 295 K N -0.273 120.110 120.400 -0.029 0.000 2.155 295 K HA -0.059 4.259 4.320 -0.003 0.000 0.203 295 K C 1.947 178.525 176.600 -0.035 0.000 1.052 295 K CA 1.216 57.487 56.287 -0.027 0.000 0.948 295 K CB -0.068 32.422 32.500 -0.017 0.000 0.728 295 K HN 0.207 nan 8.250 nan 0.000 0.448 296 V N 0.129 120.020 119.914 -0.038 0.000 2.358 296 V HA -0.193 3.925 4.120 -0.003 0.000 0.246 296 V C 1.987 178.048 176.094 -0.056 0.000 1.047 296 V CA 1.324 63.600 62.300 -0.039 0.000 1.035 296 V CB -0.506 31.297 31.823 -0.033 0.000 0.658 296 V HN 0.173 nan 8.190 nan 0.000 0.452 297 L N 0.854 122.023 121.223 -0.091 0.000 1.989 297 L HA -0.144 4.194 4.340 -0.003 0.000 0.211 297 L C 2.605 179.414 176.870 -0.102 0.000 1.071 297 L CA 2.662 57.420 54.840 -0.137 0.000 0.749 297 L CB -0.873 41.024 42.059 -0.269 0.000 0.890 297 L HN 0.475 nan 8.230 nan 0.000 0.431 298 E N -0.788 119.359 120.200 -0.088 0.000 2.153 298 E HA -0.213 4.135 4.350 -0.003 0.000 0.194 298 E C 1.757 178.335 176.600 -0.036 0.000 0.988 298 E CA 1.284 57.651 56.400 -0.056 0.000 0.811 298 E CB 0.010 29.685 29.700 -0.041 0.000 0.746 298 E HN 0.555 nan 8.360 nan 0.000 0.466 299 D N -0.048 120.331 120.400 -0.035 0.000 2.149 299 D HA -0.099 4.539 4.640 -0.003 0.000 0.201 299 D C 1.920 178.207 176.300 -0.023 0.000 0.972 299 D CA 0.750 54.731 54.000 -0.031 0.000 0.835 299 D CB -0.018 40.763 40.800 -0.032 0.000 0.966 299 D HN 0.240 nan 8.370 nan 0.000 0.476 300 I N 1.337 121.903 120.570 -0.006 0.000 2.202 300 I HA -0.231 3.937 4.170 -0.003 0.000 0.242 300 I C 2.533 178.723 176.117 0.122 0.000 1.091 300 I CA 0.970 62.299 61.300 0.048 0.000 1.368 300 I CB -0.197 37.838 38.000 0.058 0.000 1.058 300 I HN -0.095 nan 8.210 nan 0.000 0.410 301 A N 0.796 123.658 122.820 0.070 0.000 1.908 301 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 301 A C 2.513 180.144 177.584 0.080 0.000 1.181 301 A CA 2.374 54.466 52.037 0.091 0.000 0.627 301 A CB -0.977 18.030 19.000 0.011 0.000 0.818 301 A HN 0.536 nan 8.150 nan 0.000 0.445 302 S N -0.107 115.601 115.700 0.012 0.000 2.399 302 S HA -0.169 4.299 4.470 -0.003 0.000 0.231 302 S C 1.745 176.314 174.600 -0.052 0.000 1.022 302 S CA 1.514 59.700 58.200 -0.024 0.000 0.983 302 S CB -0.397 62.778 63.200 -0.042 0.000 0.803 302 S HN 0.607 nan 8.310 nan 0.000 0.480 303 K N -0.071 120.272 120.400 -0.095 0.000 2.365 303 K HA 0.122 4.440 4.320 -0.003 0.000 0.199 303 K C 0.585 176.969 176.600 -0.360 0.000 1.045 303 K CA 0.819 56.964 56.287 -0.237 0.000 0.962 303 K CB -0.226 32.072 32.500 -0.337 0.000 0.759 303 K HN 0.497 nan 8.250 nan 0.000 0.469 304 F N 0.981 120.903 119.950 -0.047 0.000 2.660 304 F HA 0.136 4.661 4.527 -0.003 0.000 0.302 304 F C -0.165 175.606 175.800 -0.047 0.000 1.103 304 F CA -0.269 57.704 58.000 -0.046 0.000 1.340 304 F CB -0.332 38.639 39.000 -0.048 0.000 1.048 304 F HN 0.079 nan 8.300 nan 0.000 0.551 305 N N 0.859 119.589 118.700 0.050 0.000 2.735 305 N HA -0.200 4.538 4.740 -0.003 0.000 0.248 305 N C -0.844 174.675 175.510 0.016 0.000 1.083 305 N CA -0.072 52.981 53.050 0.005 0.000 0.703 305 N CB -1.409 37.078 38.487 0.001 0.000 1.005 305 N HN 0.231 nan 8.380 nan 0.000 0.550 306 L N 0.067 121.315 121.223 0.042 0.000 2.334 306 L HA 0.480 4.818 4.340 -0.003 0.000 0.270 306 L C 0.332 177.204 176.870 0.004 0.000 1.018 306 L CA -0.689 54.167 54.840 0.028 0.000 0.811 306 L CB 1.720 43.804 42.059 0.042 0.000 1.271 306 L HN 0.135 nan 8.230 nan 0.000 0.443 307 Q N 0.840 120.643 119.800 0.006 0.000 2.342 307 Q HA 0.580 4.918 4.340 -0.003 0.000 0.267 307 Q C -1.667 174.343 176.000 0.016 0.000 1.038 307 Q CA -0.682 55.123 55.803 0.005 0.000 0.832 307 Q CB 2.541 31.287 28.738 0.013 0.000 1.323 307 Q HN 0.450 nan 8.270 nan 0.000 0.448 308 V N 4.095 124.018 119.914 0.014 0.000 2.398 308 V HA 0.565 4.683 4.120 -0.003 0.000 0.286 308 V C -0.244 175.883 176.094 0.055 0.000 1.026 308 V CA -0.505 61.818 62.300 0.039 0.000 0.868 308 V CB 1.511 33.341 31.823 0.011 0.000 0.982 308 V HN 0.786 nan 8.190 nan 0.000 0.443 309 R N 1.974 122.520 120.500 0.076 0.000 2.888 309 R HA 0.702 5.040 4.340 -0.003 0.000 0.266 309 R C 0.328 176.663 176.300 0.059 0.000 1.020 309 R CA -0.614 55.515 56.100 0.048 0.000 0.963 309 R CB 1.936 32.252 30.300 0.025 0.000 1.197 309 R HN 0.852 nan 8.270 nan 0.000 0.481 310 G N -0.515 108.296 108.800 0.017 0.000 2.621 310 G HA2 0.065 4.023 3.960 -0.003 0.000 0.271 310 G HA3 0.065 4.023 3.960 -0.003 0.000 0.271 310 G C 0.554 175.386 174.900 -0.114 0.000 1.236 310 G CA -0.386 44.684 45.100 -0.051 0.000 0.958 310 G HN 0.531 nan 8.290 nan 0.000 0.512 311 T N -0.207 114.225 114.554 -0.204 0.000 2.867 311 T HA -0.081 4.268 4.350 -0.003 0.000 0.268 311 T C 2.064 176.710 174.700 -0.091 0.000 1.057 311 T CA 0.974 62.879 62.100 -0.326 0.000 1.136 311 T CB -0.032 68.661 68.868 -0.291 0.000 0.874 311 T HN 0.406 nan 8.240 nan 0.000 0.466 312 R N 0.813 121.340 120.500 0.045 0.000 2.388 312 R HA 0.433 4.771 4.340 -0.003 0.000 0.247 312 R C 1.047 177.443 176.300 0.160 0.000 0.931 312 R CA 0.044 56.242 56.100 0.162 0.000 1.082 312 R CB 0.391 30.772 30.300 0.135 0.000 1.135 312 R HN 0.438 nan 8.270 nan 0.000 0.525 313 G N 1.632 110.503 108.800 0.118 0.000 2.422 313 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.607 313 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.607 313 G C -1.039 173.890 174.900 0.049 0.000 1.270 313 G CA -0.832 44.339 45.100 0.119 0.000 0.992 313 G HN 0.360 nan 8.290 nan 0.000 0.499 314 E N -0.653 119.536 120.200 -0.019 0.000 2.436 314 E HA 0.343 4.691 4.350 -0.003 0.000 0.262 314 E C 0.513 177.009 176.600 -0.173 0.000 1.063 314 E CA 0.555 56.818 56.400 -0.228 0.000 0.944 314 E CB -0.024 29.387 29.700 -0.482 0.000 0.950 314 E HN 1.215 nan 8.360 nan 0.000 0.444 315 H N -1.463 117.641 119.070 0.058 0.000 2.992 315 H HA -0.190 4.364 4.556 -0.003 0.000 0.266 315 H C -0.437 174.947 175.328 0.093 0.000 1.200 315 H CA 0.987 57.092 56.048 0.094 0.000 1.135 315 H CB -2.116 27.758 29.762 0.186 0.000 1.282 315 H HN 0.824 nan 8.280 nan 0.000 0.351 316 T N -2.525 112.108 114.554 0.132 0.000 2.916 316 T HA 0.543 4.891 4.350 -0.003 0.000 0.292 316 T C -0.016 174.712 174.700 0.047 0.000 1.064 316 T CA -1.310 60.844 62.100 0.090 0.000 1.011 316 T CB 3.135 72.048 68.868 0.075 0.000 1.152 316 T HN 0.155 nan 8.240 nan 0.000 0.510 317 E N 1.061 121.274 120.200 0.021 0.000 2.349 317 E HA 0.337 4.686 4.350 -0.003 0.000 0.262 317 E C 0.133 176.679 176.600 -0.090 0.000 1.088 317 E CA -0.412 55.981 56.400 -0.012 0.000 0.899 317 E CB 1.442 31.136 29.700 -0.010 0.000 1.044 317 E HN 0.705 nan 8.360 nan 0.000 0.420 318 S N 0.850 116.446 115.700 -0.174 0.000 2.562 318 S HA 0.024 4.492 4.470 -0.003 0.000 0.281 318 S C -0.365 174.079 174.600 -0.260 0.000 1.333 318 S CA -0.147 57.818 58.200 -0.393 0.000 1.052 318 S CB 0.238 62.910 63.200 -0.878 0.000 0.884 318 S HN 0.283 nan 8.310 nan 0.000 0.506 319 E N 2.113 122.163 120.200 -0.250 0.000 2.176 319 E HA 0.500 4.848 4.350 -0.003 0.000 0.267 319 E C 0.594 177.099 176.600 -0.159 0.000 0.893 319 E CA -0.417 55.892 56.400 -0.151 0.000 0.761 319 E CB 1.425 31.070 29.700 -0.092 0.000 1.133 319 E HN 0.984 nan 8.360 nan 0.000 0.409 320 G N 2.400 111.135 108.800 -0.110 0.000 2.249 320 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.273 320 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.273 320 G C 0.889 175.731 174.900 -0.096 0.000 1.036 320 G CA 0.617 45.669 45.100 -0.080 0.000 0.824 320 G HN 1.191 nan 8.290 nan 0.000 0.504 321 G N -3.035 105.677 108.800 -0.148 0.000 2.155 321 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.257 321 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.257 321 G C 0.357 175.121 174.900 -0.228 0.000 0.983 321 G CA 0.588 45.612 45.100 -0.126 0.000 0.676 321 G HN 1.668 nan 8.290 nan 0.000 0.528 322 V N 0.935 120.631 119.914 -0.364 0.000 2.364 322 V HA 0.587 4.705 4.120 -0.003 0.000 0.272 322 V C 0.020 175.783 176.094 -0.552 0.000 1.036 322 V CA -0.766 61.342 62.300 -0.320 0.000 0.880 322 V CB 0.659 32.316 31.823 -0.276 0.000 0.991 322 V HN 0.251 nan 8.190 nan 0.000 0.460 323 Y N 2.073 122.285 120.300 -0.145 0.000 2.420 323 Y HA 0.458 5.006 4.550 -0.003 0.000 0.334 323 Y C 0.348 176.169 175.900 -0.132 0.000 1.094 323 Y CA -0.927 57.096 58.100 -0.129 0.000 1.126 323 Y CB 1.326 39.753 38.460 -0.055 0.000 1.217 323 Y HN 0.559 nan 8.280 nan 0.000 0.462 324 D N 3.331 123.764 120.400 0.056 0.000 2.317 324 D HA 0.323 4.961 4.640 -0.003 0.000 0.234 324 D C -0.965 175.411 176.300 0.127 0.000 1.112 324 D CA 0.025 54.111 54.000 0.145 0.000 0.840 324 D CB 0.336 41.222 40.800 0.143 0.000 1.078 324 D HN 0.475 nan 8.370 nan 0.000 0.486 325 I N 2.687 123.323 120.570 0.111 0.000 2.465 325 I HA 0.328 4.496 4.170 -0.003 0.000 0.291 325 I C -0.001 176.145 176.117 0.048 0.000 1.014 325 I CA -0.671 60.666 61.300 0.062 0.000 1.093 325 I CB 1.865 39.884 38.000 0.031 0.000 1.267 325 I HN 0.390 nan 8.210 nan 0.000 0.431 326 S N 4.102 119.824 115.700 0.038 0.000 2.607 326 S HA 0.418 4.887 4.470 -0.003 0.000 0.273 326 S C -0.989 173.630 174.600 0.031 0.000 1.148 326 S CA -1.144 57.079 58.200 0.037 0.000 0.833 326 S CB 1.732 64.963 63.200 0.052 0.000 1.130 326 S HN 0.683 nan 8.310 nan 0.000 0.470 327 N N 0.923 119.644 118.700 0.034 0.000 2.454 327 N HA 0.025 4.763 4.740 -0.003 0.000 0.260 327 N C 0.363 175.901 175.510 0.046 0.000 1.218 327 N CA -0.254 52.818 53.050 0.036 0.000 0.904 327 N CB 1.100 39.614 38.487 0.044 0.000 1.065 327 N HN 0.868 nan 8.380 nan 0.000 0.462 328 K N 2.317 122.724 120.400 0.010 0.000 2.137 328 K HA 0.012 4.330 4.320 -0.003 0.000 0.202 328 K C 0.236 176.829 176.600 -0.012 0.000 1.052 328 K CA 0.345 56.616 56.287 -0.026 0.000 0.961 328 K CB 0.270 32.669 32.500 -0.169 0.000 0.741 328 K HN 0.524 nan 8.250 nan 0.000 0.452 329 R N 0.535 121.037 120.500 0.003 0.000 2.390 329 R HA 0.208 4.546 4.340 -0.003 0.000 0.291 329 R C 0.668 177.121 176.300 0.255 0.000 1.070 329 R CA -0.111 56.069 56.100 0.134 0.000 1.014 329 R CB 0.971 31.328 30.300 0.095 0.000 1.007 329 R HN 0.171 nan 8.270 nan 0.000 0.466 330 R N 1.235 122.000 120.500 0.442 0.000 2.576 330 R HA 0.150 4.488 4.340 -0.003 0.000 0.237 330 R C -0.295 176.007 176.300 0.003 0.000 0.917 330 R CA -0.278 55.952 56.100 0.217 0.000 1.002 330 R CB 0.426 30.863 30.300 0.229 0.000 1.428 330 R HN 0.270 nan 8.270 nan 0.000 0.603 331 L N 0.013 121.062 121.223 -0.290 0.000 2.334 331 L HA 0.602 4.940 4.340 -0.003 0.000 0.276 331 L C 0.529 177.316 176.870 -0.138 0.000 1.014 331 L CA 0.535 55.076 54.840 -0.499 0.000 0.815 331 L CB 1.913 43.202 42.059 -1.284 0.000 1.268 331 L HN 0.354 nan 8.230 nan 0.000 0.428 332 G N 3.795 112.741 108.800 0.244 0.000 2.136 332 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.242 332 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.242 332 G C -0.443 174.553 174.900 0.160 0.000 0.989 332 G CA 0.514 45.802 45.100 0.313 0.000 0.682 332 G HN 1.221 nan 8.290 nan 0.000 0.522 333 L N -2.922 118.375 121.223 0.124 0.000 2.518 333 L HA 0.920 5.258 4.340 -0.003 0.000 0.257 333 L C 0.282 177.201 176.870 0.082 0.000 0.980 333 L CA -0.609 54.280 54.840 0.080 0.000 0.837 333 L CB 1.342 43.462 42.059 0.103 0.000 1.410 333 L HN 0.374 nan 8.230 nan 0.000 0.410 334 T N -2.362 112.230 114.554 0.063 0.000 2.788 334 T HA 0.252 4.601 4.350 -0.003 0.000 0.287 334 T C 0.822 175.622 174.700 0.166 0.000 1.007 334 T CA 0.088 62.242 62.100 0.091 0.000 1.005 334 T CB 1.243 70.174 68.868 0.105 0.000 1.012 334 T HN 0.797 nan 8.240 nan 0.000 0.530 335 E N -0.176 120.129 120.200 0.176 0.000 2.070 335 E HA -0.116 4.232 4.350 -0.003 0.000 0.197 335 E C 1.600 178.401 176.600 0.335 0.000 1.004 335 E CA 1.602 58.158 56.400 0.260 0.000 0.805 335 E CB -0.683 29.148 29.700 0.218 0.000 0.744 335 E HN 0.760 nan 8.360 nan 0.000 0.451 336 Y N 1.460 121.895 120.300 0.226 0.000 2.128 336 Y HA -0.281 4.267 4.550 -0.003 0.000 0.284 336 Y C 2.053 177.997 175.900 0.074 0.000 1.154 336 Y CA 2.012 60.206 58.100 0.157 0.000 1.149 336 Y CB -0.234 38.310 38.460 0.140 0.000 0.976 336 Y HN 0.063 nan 8.280 nan 0.000 0.505 337 Q N -0.398 119.435 119.800 0.055 0.000 2.124 337 Q HA -0.168 4.170 4.340 -0.003 0.000 0.202 337 Q C 2.505 178.470 176.000 -0.058 0.000 0.977 337 Q CA 1.363 57.141 55.803 -0.041 0.000 0.850 337 Q CB -0.350 28.429 28.738 0.069 0.000 0.901 337 Q HN 0.614 nan 8.270 nan 0.000 0.429 338 A N 0.245 123.078 122.820 0.022 0.000 1.873 338 A HA -0.131 4.187 4.320 -0.003 0.000 0.215 338 A C 2.229 179.804 177.584 -0.016 0.000 1.186 338 A CA 1.334 53.396 52.037 0.041 0.000 0.616 338 A CB -0.862 18.206 19.000 0.114 0.000 0.823 338 A HN 0.279 nan 8.150 nan 0.000 0.442 339 V N -0.060 119.819 119.914 -0.057 0.000 2.515 339 V HA -0.161 3.957 4.120 -0.003 0.000 0.250 339 V C 2.521 178.474 176.094 -0.235 0.000 1.058 339 V CA 1.816 64.029 62.300 -0.145 0.000 1.064 339 V CB -0.725 30.911 31.823 -0.311 0.000 0.675 339 V HN 0.472 nan 8.190 nan 0.000 0.461 340 R N -0.035 120.257 120.500 -0.347 0.000 2.115 340 R HA -0.089 4.249 4.340 -0.003 0.000 0.230 340 R C 2.129 178.330 176.300 -0.164 0.000 1.111 340 R CA 1.409 57.312 56.100 -0.328 0.000 0.976 340 R CB -0.479 29.533 30.300 -0.480 0.000 0.870 340 R HN 0.663 nan 8.270 nan 0.000 0.445 341 E N 0.189 120.327 120.200 -0.103 0.000 2.077 341 E HA -0.180 4.168 4.350 -0.003 0.000 0.193 341 E C 1.941 178.518 176.600 -0.038 0.000 0.989 341 E CA 0.857 57.239 56.400 -0.030 0.000 0.800 341 E CB -0.103 29.602 29.700 0.008 0.000 0.746 341 E HN 0.130 nan 8.360 nan 0.000 0.452 342 M N 1.081 120.649 119.600 -0.053 0.000 2.099 342 M HA -0.220 4.258 4.480 -0.003 0.000 0.262 342 M C 2.327 178.570 176.300 -0.094 0.000 1.067 342 M CA 1.710 56.977 55.300 -0.056 0.000 1.124 342 M CB -0.443 32.138 32.600 -0.032 0.000 1.353 342 M HN 0.047 nan 8.290 nan 0.000 0.410 343 Q N 0.058 119.792 119.800 -0.111 0.000 2.030 343 Q HA -0.240 4.098 4.340 -0.003 0.000 0.204 343 Q C 1.364 177.284 176.000 -0.132 0.000 0.986 343 Q CA 2.429 58.162 55.803 -0.116 0.000 0.843 343 Q CB -0.096 28.563 28.738 -0.132 0.000 0.904 343 Q HN 0.475 nan 8.270 nan 0.000 0.420 344 D N -0.557 119.767 120.400 -0.125 0.000 2.117 344 D HA -0.102 4.536 4.640 -0.003 0.000 0.197 344 D C 1.737 177.880 176.300 -0.263 0.000 0.987 344 D CA 1.430 55.356 54.000 -0.124 0.000 0.829 344 D CB -0.620 40.153 40.800 -0.044 0.000 0.961 344 D HN 0.504 nan 8.370 nan 0.000 0.460 345 G N 0.878 109.495 108.800 -0.306 0.000 2.402 345 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.216 345 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.216 345 G C 1.567 176.105 174.900 -0.604 0.000 1.162 345 G CA 0.148 44.823 45.100 -0.708 0.000 0.777 345 G HN 0.155 nan 8.290 nan 0.000 0.539 346 I N 0.836 121.218 120.570 -0.314 0.000 2.315 346 I HA -0.024 4.144 4.170 -0.003 0.000 0.248 346 I C 2.796 178.769 176.117 -0.241 0.000 1.117 346 I CA 0.722 61.881 61.300 -0.235 0.000 1.404 346 I CB -0.945 36.978 38.000 -0.128 0.000 1.071 346 I HN 0.157 nan 8.210 nan 0.000 0.419 347 L N 0.187 121.279 121.223 -0.219 0.000 2.083 347 L HA -0.200 4.138 4.340 -0.003 0.000 0.209 347 L C 2.542 179.277 176.870 -0.226 0.000 1.083 347 L CA 1.205 55.937 54.840 -0.180 0.000 0.752 347 L CB -0.461 41.519 42.059 -0.132 0.000 0.899 347 L HN 0.178 nan 8.230 nan 0.000 0.433 348 E N -0.375 119.625 120.200 -0.333 0.000 2.107 348 E HA -0.126 4.222 4.350 -0.003 0.000 0.191 348 E C 2.250 178.670 176.600 -0.299 0.000 0.982 348 E CA 1.053 57.266 56.400 -0.311 0.000 0.809 348 E CB -0.172 29.272 29.700 -0.427 0.000 0.756 348 E HN 0.488 nan 8.360 nan 0.000 0.459 349 M N -0.054 119.316 119.600 -0.384 0.000 2.159 349 M HA -0.092 4.387 4.480 -0.003 0.000 0.263 349 M C 2.249 178.388 176.300 -0.267 0.000 1.063 349 M CA 1.138 56.281 55.300 -0.261 0.000 1.110 349 M CB -0.266 32.189 32.600 -0.241 0.000 1.374 349 M HN 0.049 nan 8.290 nan 0.000 0.411 350 I N 0.107 120.491 120.570 -0.311 0.000 2.252 350 I HA -0.288 3.880 4.170 -0.003 0.000 0.245 350 I C 2.322 178.218 176.117 -0.369 0.000 1.102 350 I CA 1.331 62.357 61.300 -0.456 0.000 1.385 350 I CB -0.335 37.424 38.000 -0.402 0.000 1.064 350 I HN 0.260 nan 8.210 nan 0.000 0.414 351 K N 0.440 120.703 120.400 -0.227 0.000 2.063 351 K HA -0.180 4.138 4.320 -0.003 0.000 0.208 351 K C 2.148 178.673 176.600 -0.124 0.000 1.048 351 K CA 1.576 57.776 56.287 -0.145 0.000 0.928 351 K CB -0.176 32.265 32.500 -0.097 0.000 0.713 351 K HN 0.276 nan 8.250 nan 0.000 0.442 352 M N 0.257 119.784 119.600 -0.121 0.000 2.117 352 M HA -0.171 4.307 4.480 -0.003 0.000 0.262 352 M C 2.210 178.452 176.300 -0.098 0.000 1.065 352 M CA 1.421 56.673 55.300 -0.080 0.000 1.114 352 M CB -0.180 32.390 32.600 -0.050 0.000 1.361 352 M HN 0.062 nan 8.290 nan 0.000 0.408 353 E N 1.150 121.250 120.200 -0.167 0.000 2.077 353 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 353 E C 1.676 178.215 176.600 -0.102 0.000 0.989 353 E CA 1.680 57.986 56.400 -0.158 0.000 0.800 353 E CB -0.022 29.499 29.700 -0.299 0.000 0.746 353 E HN 0.360 nan 8.360 nan 0.000 0.452 354 K N -0.393 119.921 120.400 -0.143 0.000 2.147 354 K HA -0.021 4.297 4.320 -0.003 0.000 0.205 354 K C 1.937 178.535 176.600 -0.004 0.000 1.049 354 K CA 1.095 57.368 56.287 -0.023 0.000 0.936 354 K CB -0.070 32.418 32.500 -0.020 0.000 0.722 354 K HN 0.195 nan 8.250 nan 0.000 0.446 355 A N 1.055 123.860 122.820 -0.026 0.000 2.178 355 A HA 0.264 4.582 4.320 -0.003 0.000 0.211 355 A C 0.949 178.531 177.584 -0.004 0.000 1.157 355 A CA 0.191 52.222 52.037 -0.010 0.000 0.780 355 A CB -0.049 18.942 19.000 -0.015 0.000 0.828 355 A HN 0.259 nan 8.150 nan 0.000 0.476 356 A N -0.109 122.707 122.820 -0.007 0.000 2.351 356 A HA 0.656 4.974 4.320 -0.003 0.000 0.257 356 A C 0.850 178.439 177.584 0.009 0.000 1.087 356 A CA 0.112 52.148 52.037 -0.002 0.000 0.798 356 A CB -0.022 18.974 19.000 -0.006 0.000 1.033 356 A HN 1.089 nan 8.150 nan 0.000 0.488 357 A N 0.000 122.825 122.820 0.008 0.000 2.254 357 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 357 A CA 0.000 52.044 52.037 0.011 0.000 0.836 357 A CB 0.000 19.005 19.000 0.007 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486