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 1iuq_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASHSRKFLDV RSEEELLSCI KKETEAGKLP PNVAAGXEEL YQNYRNAVIE DATA SEQUENCE SGNPKADEIV LSNXTVALDR ILLDVEDPFV FSSHHKAIRE PFDYYIFGQN DATA SEQUENCE YIRPLIDFGN SFVGNLSLFK DIEEKLQQGH NVVLISNHQT EADPAIISLL DATA SEQUENCE LEKTNPYIAE NTIFVAGDRV LADPLCKPFS IGRNLICVYS KKHXFDIPEL DATA SEQUENCE TETKRKANTR SLKEXALLLR GGSQLIWIAP SGGRDRPDPS TGEWYPAPFD DATA SEQUENCE ASSVDNXRRL IQHSDVPGHL FPLALLCHDI XPPPXXXXXX XXXXRVIAFN DATA SEQUENCE GAGLSVAPEI SFEEIAATHK NPEEVREAYS KALFDSVAXQ YNVLKTAISG DATA SEQUENCE KQGLGASTAD VSLSQPW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.016 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 S N 1.185 116.895 115.700 0.016 0.000 2.681 3 S HA 0.666 5.609 4.470 0.789 0.000 0.299 3 S C -0.083 174.552 174.600 0.057 0.000 1.113 3 S CA -0.325 57.893 58.200 0.031 0.000 1.013 3 S CB 0.904 64.111 63.200 0.011 0.000 1.076 3 S HN 1.376 nan 8.310 nan 0.000 0.534 4 H N 1.425 120.482 119.070 -0.021 0.000 2.722 4 H HA 0.425 5.455 4.556 0.790 0.000 0.328 4 H C 0.085 175.400 175.328 -0.022 0.000 1.067 4 H CA 0.406 56.440 56.048 -0.024 0.000 1.447 4 H CB 0.748 30.489 29.762 -0.035 0.000 1.469 4 H HN 0.490 nan 8.280 nan 0.000 0.544 5 S N 4.582 119.969 115.700 -0.522 0.000 2.481 5 S HA 0.170 5.113 4.470 0.789 0.000 0.276 5 S C 0.546 174.718 174.600 -0.713 0.000 1.247 5 S CA -0.633 57.289 58.200 -0.463 0.000 1.053 5 S CB 0.116 63.176 63.200 -0.233 0.000 0.925 5 S HN 0.828 nan 8.310 nan 0.000 0.491 6 R N 3.313 123.562 120.500 -0.417 0.000 2.586 6 R HA 0.192 5.005 4.340 0.789 0.000 0.306 6 R C 1.169 177.392 176.300 -0.129 0.000 1.079 6 R CA -0.506 55.441 56.100 -0.255 0.000 1.083 6 R CB 0.209 30.426 30.300 -0.138 0.000 1.306 6 R HN 0.526 nan 8.270 nan 0.000 0.567 7 K N 0.304 120.597 120.400 -0.179 0.000 2.147 7 K HA -0.102 4.691 4.320 0.789 0.000 0.205 7 K C 1.344 177.840 176.600 -0.174 0.000 1.049 7 K CA 1.388 57.553 56.287 -0.204 0.000 0.936 7 K CB -0.128 32.186 32.500 -0.310 0.000 0.722 7 K HN 0.231 nan 8.250 nan 0.000 0.446 8 F N 1.119 121.029 119.950 -0.067 0.000 2.293 8 F HA -0.076 4.925 4.527 0.790 0.000 0.300 8 F C 2.020 177.802 175.800 -0.030 0.000 1.086 8 F CA 0.582 58.557 58.000 -0.041 0.000 1.375 8 F CB -0.266 38.716 39.000 -0.029 0.000 1.045 8 F HN -0.103 nan 8.300 nan 0.000 0.516 9 L N -0.553 120.744 121.223 0.125 0.000 2.465 9 L HA -0.125 4.688 4.340 0.789 0.000 0.224 9 L C 1.043 177.938 176.870 0.042 0.000 1.145 9 L CA 0.643 55.529 54.840 0.076 0.000 0.834 9 L CB -0.460 41.626 42.059 0.045 0.000 0.944 9 L HN 0.039 nan 8.230 nan 0.000 0.451 10 D N -0.445 119.963 120.400 0.013 0.000 2.340 10 D HA 0.049 5.162 4.640 0.789 0.000 0.220 10 D C 0.674 176.975 176.300 0.002 0.000 1.039 10 D CA 0.266 54.263 54.000 -0.005 0.000 0.866 10 D CB 0.345 41.124 40.800 -0.035 0.000 0.913 10 D HN 0.001 nan 8.370 nan 0.000 0.523 11 V N 1.576 121.505 119.914 0.025 0.000 2.637 11 V HA 0.064 4.657 4.120 0.789 0.000 0.296 11 V C 1.357 177.473 176.094 0.037 0.000 1.046 11 V CA 0.279 62.597 62.300 0.030 0.000 1.066 11 V CB 1.537 33.407 31.823 0.078 0.000 0.968 11 V HN 0.018 nan 8.190 nan 0.000 0.483 12 R N 2.019 122.533 120.500 0.024 0.000 2.531 12 R HA 0.262 5.075 4.340 0.789 0.000 0.316 12 R C 0.129 176.447 176.300 0.030 0.000 0.955 12 R CA 0.201 56.318 56.100 0.028 0.000 1.120 12 R CB 0.741 31.051 30.300 0.017 0.000 1.361 12 R HN 0.819 nan 8.270 nan 0.000 0.534 13 S N -1.645 114.071 115.700 0.027 0.000 2.625 13 S HA 0.242 5.185 4.470 0.789 0.000 0.271 13 S C 0.708 175.319 174.600 0.019 0.000 1.161 13 S CA -0.853 57.365 58.200 0.029 0.000 0.820 13 S CB 2.412 65.623 63.200 0.017 0.000 1.137 13 S HN 0.036 nan 8.310 nan 0.000 0.470 14 E N 0.666 120.885 120.200 0.031 0.000 2.058 14 E HA -0.256 4.567 4.350 0.789 0.000 0.194 14 E C 1.628 178.190 176.600 -0.063 0.000 0.997 14 E CA 1.856 58.249 56.400 -0.012 0.000 0.801 14 E CB -0.279 29.473 29.700 0.086 0.000 0.746 14 E HN 0.722 nan 8.360 nan 0.000 0.450 15 E N 0.889 121.076 120.200 -0.021 0.000 2.070 15 E HA -0.243 4.580 4.350 0.789 0.000 0.197 15 E C 1.823 178.397 176.600 -0.042 0.000 1.004 15 E CA 2.090 58.473 56.400 -0.029 0.000 0.805 15 E CB -0.101 29.591 29.700 -0.012 0.000 0.744 15 E HN 0.384 nan 8.360 nan 0.000 0.451 16 E N -0.101 120.079 120.200 -0.033 0.000 2.106 16 E HA -0.145 4.678 4.350 0.789 0.000 0.192 16 E C 2.219 178.792 176.600 -0.046 0.000 0.984 16 E CA 0.983 57.359 56.400 -0.040 0.000 0.806 16 E CB -0.203 29.481 29.700 -0.027 0.000 0.750 16 E HN 0.345 nan 8.360 nan 0.000 0.458 17 L N 0.808 122.008 121.223 -0.039 0.000 2.017 17 L HA -0.200 4.613 4.340 0.789 0.000 0.208 17 L C 2.139 178.991 176.870 -0.030 0.000 1.073 17 L CA 1.244 56.081 54.840 -0.004 0.000 0.745 17 L CB -0.086 41.925 42.059 -0.080 0.000 0.894 17 L HN 0.147 nan 8.230 nan 0.000 0.432 18 L N -0.810 120.336 121.223 -0.127 0.000 2.083 18 L HA -0.183 4.630 4.340 0.789 0.000 0.209 18 L C 2.562 179.408 176.870 -0.040 0.000 1.083 18 L CA 1.336 56.121 54.840 -0.092 0.000 0.752 18 L CB -0.683 41.313 42.059 -0.105 0.000 0.899 18 L HN 0.258 nan 8.230 nan 0.000 0.433 19 S N -1.024 114.645 115.700 -0.053 0.000 2.402 19 S HA -0.197 4.746 4.470 0.789 0.000 0.229 19 S C 2.117 176.661 174.600 -0.093 0.000 1.021 19 S CA 1.186 59.351 58.200 -0.059 0.000 0.974 19 S CB -0.621 62.544 63.200 -0.058 0.000 0.800 19 S HN 0.524 nan 8.310 nan 0.000 0.484 20 C N 1.841 121.057 119.300 -0.140 0.000 2.425 20 C HA 0.024 4.957 4.460 0.789 0.000 0.277 20 C C 2.407 177.236 174.990 -0.268 0.000 1.280 20 C CA 0.292 59.116 59.018 -0.323 0.000 1.744 20 C CB -1.479 25.912 27.740 -0.582 0.000 1.989 20 C HN 0.573 nan 8.230 nan 0.000 0.491 21 I N 0.764 121.331 120.570 -0.004 0.000 2.099 21 I HA -0.231 4.412 4.170 0.789 0.000 0.239 21 I C 2.696 178.833 176.117 0.034 0.000 1.066 21 I CA 1.804 63.187 61.300 0.138 0.000 1.324 21 I CB -0.635 37.469 38.000 0.173 0.000 1.037 21 I HN 0.337 nan 8.210 nan 0.000 0.401 22 K N 0.765 121.168 120.400 0.005 0.000 2.044 22 K HA -0.281 4.512 4.320 0.789 0.000 0.210 22 K C 2.196 178.778 176.600 -0.031 0.000 1.049 22 K CA 1.818 58.101 56.287 -0.007 0.000 0.927 22 K CB -0.249 32.245 32.500 -0.011 0.000 0.713 22 K HN 0.092 nan 8.250 nan 0.000 0.443 23 K N 1.353 121.713 120.400 -0.066 0.000 2.103 23 K HA -0.155 4.638 4.320 0.789 0.000 0.207 23 K C 1.865 178.416 176.600 -0.083 0.000 1.048 23 K CA 1.428 57.666 56.287 -0.083 0.000 0.930 23 K CB 0.127 32.556 32.500 -0.119 0.000 0.716 23 K HN 0.078 nan 8.250 nan 0.000 0.444 24 E N -0.417 119.724 120.200 -0.098 0.000 2.152 24 E HA -0.095 4.728 4.350 0.789 0.000 0.192 24 E C 1.944 178.536 176.600 -0.014 0.000 0.983 24 E CA 1.340 57.699 56.400 -0.068 0.000 0.818 24 E CB -0.104 29.562 29.700 -0.057 0.000 0.758 24 E HN 0.380 nan 8.360 nan 0.000 0.467 25 T N 1.433 115.988 114.554 0.002 0.000 2.812 25 T HA -0.088 4.735 4.350 0.789 0.000 0.264 25 T C 1.688 176.391 174.700 0.004 0.000 1.042 25 T CA 0.968 63.078 62.100 0.016 0.000 1.140 25 T CB -0.079 68.805 68.868 0.026 0.000 0.870 25 T HN 0.221 nan 8.240 nan 0.000 0.445 26 E N 1.125 121.321 120.200 -0.007 0.000 2.204 26 E HA 0.030 4.853 4.350 0.789 0.000 0.194 26 E C 1.986 178.578 176.600 -0.014 0.000 0.989 26 E CA 0.671 57.065 56.400 -0.010 0.000 0.824 26 E CB -0.076 29.615 29.700 -0.015 0.000 0.756 26 E HN 0.412 nan 8.360 nan 0.000 0.477 27 A N 0.407 123.214 122.820 -0.021 0.000 2.276 27 A HA 0.261 5.054 4.320 0.789 0.000 0.212 27 A C 1.620 179.197 177.584 -0.012 0.000 1.230 27 A CA 0.668 52.691 52.037 -0.022 0.000 0.844 27 A CB -0.477 18.502 19.000 -0.036 0.000 0.860 27 A HN 0.301 nan 8.150 nan 0.000 0.486 28 G N -0.562 108.236 108.800 -0.004 0.000 2.166 28 G HA2 -0.325 4.108 3.960 0.789 0.000 0.260 28 G HA3 -0.325 4.108 3.960 0.789 0.000 0.260 28 G C 0.807 175.713 174.900 0.009 0.000 0.986 28 G CA 1.018 46.120 45.100 0.003 0.000 0.683 28 G HN 0.478 nan 8.290 nan 0.000 0.527 29 K N -0.670 119.736 120.400 0.010 0.000 2.426 29 K HA 0.476 5.269 4.320 0.789 0.000 0.193 29 K C 0.807 177.431 176.600 0.040 0.000 1.028 29 K CA 0.426 56.726 56.287 0.021 0.000 1.047 29 K CB 0.299 32.808 32.500 0.014 0.000 0.821 29 K HN 0.497 nan 8.250 nan 0.000 0.513 30 L N 1.399 122.647 121.223 0.041 0.000 2.409 30 L HA 0.417 5.230 4.340 0.789 0.000 0.272 30 L C -2.514 174.380 176.870 0.041 0.000 0.980 30 L CA -2.419 52.452 54.840 0.052 0.000 0.826 30 L CB 2.033 44.135 42.059 0.072 0.000 1.268 30 L HN -0.198 nan 8.230 nan 0.000 0.407 31 P HA 0.125 nan 4.420 nan 0.000 0.269 31 P C -2.064 175.258 177.300 0.036 0.000 1.209 31 P CA -1.041 62.079 63.100 0.033 0.000 0.776 31 P CB 0.222 31.941 31.700 0.032 0.000 0.876 32 P HA -0.234 nan 4.420 nan 0.000 0.216 32 P C 1.192 178.514 177.300 0.038 0.000 1.150 32 P CA 1.516 64.636 63.100 0.034 0.000 0.843 32 P CB -0.346 31.371 31.700 0.028 0.000 0.787 33 N N -0.418 118.304 118.700 0.037 0.000 2.244 33 N HA -0.089 5.124 4.740 0.789 0.000 0.183 33 N C 1.433 176.969 175.510 0.044 0.000 1.016 33 N CA 1.317 54.390 53.050 0.039 0.000 0.866 33 N CB -1.149 37.360 38.487 0.035 0.000 0.980 33 N HN 0.066 nan 8.380 nan 0.000 0.430 34 V N 1.415 121.356 119.914 0.046 0.000 2.407 34 V HA -0.009 4.584 4.120 0.789 0.000 0.245 34 V C 2.910 179.039 176.094 0.059 0.000 1.041 34 V CA 1.449 63.779 62.300 0.050 0.000 1.040 34 V CB -0.946 30.906 31.823 0.049 0.000 0.671 34 V HN 0.476 nan 8.190 nan 0.000 0.455 35 A N 0.334 123.192 122.820 0.062 0.000 1.902 35 A HA -0.146 4.647 4.320 0.789 0.000 0.217 35 A C 2.422 180.049 177.584 0.070 0.000 1.181 35 A CA 2.175 54.256 52.037 0.073 0.000 0.623 35 A CB -0.801 18.238 19.000 0.066 0.000 0.818 35 A HN 0.555 nan 8.150 nan 0.000 0.443 36 A N -0.200 122.656 122.820 0.060 0.000 1.933 36 A HA 0.291 5.084 4.320 0.789 0.000 0.218 36 A C 1.765 179.390 177.584 0.068 0.000 1.175 36 A CA 1.375 53.449 52.037 0.061 0.000 0.628 36 A CB -1.411 17.620 19.000 0.051 0.000 0.814 36 A HN 0.835 nan 8.150 nan 0.000 0.444 40 E N 1.596 121.871 120.200 0.126 0.000 2.058 40 E HA -0.179 4.644 4.350 0.789 0.000 0.194 40 E C 2.212 178.883 176.600 0.118 0.000 0.997 40 E CA 1.401 57.866 56.400 0.107 0.000 0.801 40 E CB 0.055 29.803 29.700 0.081 0.000 0.746 40 E HN 0.041 nan 8.360 nan 0.000 0.450 41 L N 0.354 121.656 121.223 0.130 0.000 2.017 41 L HA -0.195 4.618 4.340 0.789 0.000 0.208 41 L C 2.267 179.241 176.870 0.173 0.000 1.073 41 L CA 2.014 56.939 54.840 0.141 0.000 0.745 41 L CB -0.945 41.193 42.059 0.132 0.000 0.894 41 L HN 0.290 nan 8.230 nan 0.000 0.432 42 Y N 0.309 120.672 120.300 0.106 0.000 2.053 42 Y HA -0.364 4.659 4.550 0.788 0.000 0.277 42 Y C 2.853 178.833 175.900 0.134 0.000 1.159 42 Y CA 2.540 60.713 58.100 0.122 0.000 1.125 42 Y CB -0.541 37.975 38.460 0.094 0.000 0.969 42 Y HN 0.462 nan 8.280 nan 0.000 0.492 43 Q N -0.106 119.728 119.800 0.056 0.000 2.084 43 Q HA -0.226 4.587 4.340 0.789 0.000 0.202 43 Q C 1.825 177.778 176.000 -0.079 0.000 0.978 43 Q CA 1.914 57.694 55.803 -0.038 0.000 0.844 43 Q CB -0.179 28.616 28.738 0.095 0.000 0.898 43 Q HN 0.493 nan 8.270 nan 0.000 0.426 44 N N -0.529 118.168 118.700 -0.005 0.000 2.171 44 N HA -0.150 5.063 4.740 0.789 0.000 0.184 44 N C 1.378 176.874 175.510 -0.022 0.000 1.021 44 N CA 1.063 54.111 53.050 -0.004 0.000 0.854 44 N CB -0.468 38.040 38.487 0.036 0.000 0.994 44 N HN 0.345 nan 8.380 nan 0.000 0.426 45 Y N 2.035 122.248 120.300 -0.144 0.000 2.163 45 Y HA -0.084 4.938 4.550 0.787 0.000 0.288 45 Y C 2.669 178.419 175.900 -0.250 0.000 1.136 45 Y CA 1.534 59.524 58.100 -0.184 0.000 1.147 45 Y CB -0.136 38.232 38.460 -0.154 0.000 0.987 45 Y HN -0.067 nan 8.280 nan 0.000 0.509 46 R N 0.251 120.610 120.500 -0.234 0.000 2.080 46 R HA -0.222 4.591 4.340 0.789 0.000 0.236 46 R C 1.887 178.030 176.300 -0.261 0.000 1.137 46 R CA 2.107 58.008 56.100 -0.331 0.000 0.943 46 R CB -0.397 29.590 30.300 -0.522 0.000 0.846 46 R HN 0.345 nan 8.270 nan 0.000 0.431 47 N N 0.478 119.057 118.700 -0.202 0.000 2.120 47 N HA -0.152 5.061 4.740 0.789 0.000 0.188 47 N C 1.590 176.994 175.510 -0.177 0.000 1.024 47 N CA 1.609 54.569 53.050 -0.151 0.000 0.852 47 N CB -0.473 37.956 38.487 -0.096 0.000 1.003 47 N HN 0.375 nan 8.380 nan 0.000 0.424 48 A N 0.538 123.233 122.820 -0.208 0.000 1.902 48 A HA -0.075 4.718 4.320 0.789 0.000 0.217 48 A C 2.468 179.874 177.584 -0.297 0.000 1.181 48 A CA 1.394 53.305 52.037 -0.211 0.000 0.623 48 A CB -0.705 18.172 19.000 -0.204 0.000 0.818 48 A HN 0.115 nan 8.150 nan 0.000 0.443 49 V N 0.137 119.800 119.914 -0.420 0.000 2.379 49 V HA -0.217 4.376 4.120 0.789 0.000 0.245 49 V C 2.402 178.284 176.094 -0.354 0.000 1.044 49 V CA 1.759 63.793 62.300 -0.443 0.000 1.036 49 V CB -0.677 30.838 31.823 -0.514 0.000 0.664 49 V HN 0.549 nan 8.190 nan 0.000 0.453 50 I N 0.112 120.519 120.570 -0.272 0.000 2.179 50 I HA -0.278 4.366 4.170 0.789 0.000 0.242 50 I C 2.620 178.607 176.117 -0.216 0.000 1.088 50 I CA 1.939 63.115 61.300 -0.208 0.000 1.357 50 I CB -0.353 37.558 38.000 -0.149 0.000 1.051 50 I HN 0.399 nan 8.210 nan 0.000 0.409 51 E N 0.843 120.920 120.200 -0.206 0.000 2.160 51 E HA -0.254 4.570 4.350 0.789 0.000 0.195 51 E C 2.166 178.613 176.600 -0.255 0.000 0.991 51 E CA 1.564 57.859 56.400 -0.174 0.000 0.810 51 E CB 0.043 29.671 29.700 -0.121 0.000 0.742 51 E HN 0.522 nan 8.360 nan 0.000 0.466 52 S N -1.196 114.229 115.700 -0.459 0.000 2.474 52 S HA -0.004 4.939 4.470 0.789 0.000 0.235 52 S C 1.680 175.911 174.600 -0.615 0.000 0.997 52 S CA 0.963 58.622 58.200 -0.902 0.000 0.949 52 S CB 0.020 62.174 63.200 -1.745 0.000 0.766 52 S HN 0.511 nan 8.310 nan 0.000 0.517 53 G N 1.320 109.893 108.800 -0.377 0.000 2.176 53 G HA2 -0.282 4.151 3.960 0.789 0.000 0.253 53 G HA3 -0.282 4.151 3.960 0.789 0.000 0.253 53 G C 0.005 174.767 174.900 -0.230 0.000 0.979 53 G CA 0.060 45.013 45.100 -0.246 0.000 0.641 53 G HN 0.687 nan 8.290 nan 0.000 0.530 54 N N 1.537 120.055 118.700 -0.304 0.000 2.359 54 N HA 0.142 5.355 4.740 0.789 0.000 0.261 54 N C -0.392 175.027 175.510 -0.151 0.000 1.267 54 N CA -0.371 52.544 53.050 -0.225 0.000 0.864 54 N CB 1.195 39.532 38.487 -0.250 0.000 1.063 54 N HN 0.113 nan 8.380 nan 0.000 0.474 55 P HA -0.085 nan 4.420 nan 0.000 0.219 55 P C 0.034 177.292 177.300 -0.069 0.000 1.146 55 P CA 1.507 64.560 63.100 -0.078 0.000 0.808 55 P CB 0.267 31.931 31.700 -0.059 0.000 0.779 56 K N -0.904 119.452 120.400 -0.073 0.000 2.570 56 K HA 0.359 5.152 4.320 0.789 0.000 0.210 56 K C 1.573 178.135 176.600 -0.064 0.000 1.048 56 K CA -0.099 56.154 56.287 -0.056 0.000 1.167 56 K CB 0.027 32.501 32.500 -0.043 0.000 0.892 56 K HN -0.057 nan 8.250 nan 0.000 0.480 57 A N 1.598 124.362 122.820 -0.094 0.000 1.892 57 A HA -0.263 4.530 4.320 0.789 0.000 0.218 57 A C 1.555 179.101 177.584 -0.063 0.000 1.188 57 A CA 1.997 53.967 52.037 -0.112 0.000 0.631 57 A CB -0.275 18.635 19.000 -0.150 0.000 0.822 57 A HN 0.244 nan 8.150 nan 0.000 0.447 58 D N -0.456 119.922 120.400 -0.037 0.000 2.104 58 D HA -0.122 4.992 4.640 0.789 0.000 0.194 58 D C 1.976 178.293 176.300 0.030 0.000 0.994 58 D CA 1.707 55.708 54.000 0.002 0.000 0.830 58 D CB -0.418 40.386 40.800 0.007 0.000 0.959 58 D HN 0.625 nan 8.370 nan 0.000 0.452 59 E N 0.364 120.575 120.200 0.017 0.000 2.077 59 E HA -0.080 4.743 4.350 0.789 0.000 0.193 59 E C 2.328 178.957 176.600 0.048 0.000 0.989 59 E CA 0.486 56.905 56.400 0.032 0.000 0.800 59 E CB -0.127 29.583 29.700 0.016 0.000 0.746 59 E HN 0.331 nan 8.360 nan 0.000 0.452 60 I N 0.229 120.815 120.570 0.027 0.000 2.202 60 I HA -0.244 4.399 4.170 0.789 0.000 0.242 60 I C 2.124 178.308 176.117 0.113 0.000 1.091 60 I CA 0.773 62.098 61.300 0.041 0.000 1.368 60 I CB -0.274 37.715 38.000 -0.018 0.000 1.058 60 I HN 0.023 nan 8.210 nan 0.000 0.410 61 V N 0.804 120.778 119.914 0.101 0.000 2.261 61 V HA -0.287 4.306 4.120 0.789 0.000 0.246 61 V C 2.433 178.675 176.094 0.246 0.000 1.047 61 V CA 1.733 64.157 62.300 0.206 0.000 1.015 61 V CB -0.573 31.303 31.823 0.088 0.000 0.642 61 V HN 0.335 nan 8.190 nan 0.000 0.446 62 L N 0.031 121.373 121.223 0.197 0.000 2.012 62 L HA -0.156 4.657 4.340 0.789 0.000 0.210 62 L C 2.660 179.631 176.870 0.169 0.000 1.073 62 L CA 2.464 57.423 54.840 0.199 0.000 0.748 62 L CB -0.878 41.264 42.059 0.139 0.000 0.891 62 L HN 0.358 nan 8.230 nan 0.000 0.431 63 S N -0.676 115.109 115.700 0.141 0.000 2.343 63 S HA -0.141 4.803 4.470 0.789 0.000 0.219 63 S C 1.112 175.811 174.600 0.165 0.000 1.033 63 S CA 0.928 59.208 58.200 0.132 0.000 1.014 63 S CB -0.503 62.760 63.200 0.106 0.000 0.915 63 S HN 0.671 nan 8.310 nan 0.000 0.435 67 V N 2.622 122.588 119.914 0.087 0.000 2.343 67 V HA -0.080 4.513 4.120 0.789 0.000 0.247 67 V C 2.931 178.965 176.094 -0.099 0.000 1.051 67 V CA 2.425 64.742 62.300 0.028 0.000 1.036 67 V CB -1.103 30.834 31.823 0.189 0.000 0.654 67 V HN 0.633 nan 8.190 nan 0.000 0.451 68 A N 0.070 122.949 122.820 0.099 0.000 1.883 68 A HA -0.169 4.624 4.320 0.789 0.000 0.217 68 A C 2.213 179.661 177.584 -0.227 0.000 1.186 68 A CA 1.931 53.981 52.037 0.022 0.000 0.624 68 A CB -0.563 18.534 19.000 0.163 0.000 0.822 68 A HN 0.516 nan 8.150 nan 0.000 0.444 69 L N -0.769 120.264 121.223 -0.317 0.000 2.093 69 L HA -0.165 4.648 4.340 0.789 0.000 0.208 69 L C 2.378 178.847 176.870 -0.668 0.000 1.085 69 L CA 1.592 56.028 54.840 -0.674 0.000 0.755 69 L CB -0.676 40.662 42.059 -1.202 0.000 0.904 69 L HN 0.455 nan 8.230 nan 0.000 0.435 70 D N 0.210 120.366 120.400 -0.407 0.000 2.104 70 D HA -0.196 4.918 4.640 0.789 0.000 0.194 70 D C 2.338 178.522 176.300 -0.193 0.000 0.994 70 D CA 1.298 55.235 54.000 -0.104 0.000 0.830 70 D CB 0.176 40.947 40.800 -0.047 0.000 0.959 70 D HN -0.003 nan 8.370 nan 0.000 0.452 71 R N -0.039 120.213 120.500 -0.413 0.000 2.115 71 R HA 0.047 4.860 4.340 0.789 0.000 0.226 71 R C 2.548 178.656 176.300 -0.319 0.000 1.100 71 R CA 0.396 56.190 56.100 -0.511 0.000 0.980 71 R CB -0.612 29.170 30.300 -0.863 0.000 0.875 71 R HN 0.414 nan 8.270 nan 0.000 0.445 72 I N 0.810 121.224 120.570 -0.260 0.000 2.202 72 I HA -0.275 4.368 4.170 0.789 0.000 0.242 72 I C 2.367 178.437 176.117 -0.077 0.000 1.091 72 I CA 0.818 62.030 61.300 -0.148 0.000 1.368 72 I CB -0.321 37.606 38.000 -0.122 0.000 1.058 72 I HN 0.043 nan 8.210 nan 0.000 0.410 73 L N 0.833 122.033 121.223 -0.039 0.000 2.042 73 L HA -0.215 4.598 4.340 0.789 0.000 0.210 73 L C 2.276 179.200 176.870 0.090 0.000 1.076 73 L CA 1.725 56.624 54.840 0.099 0.000 0.749 73 L CB -0.705 41.517 42.059 0.272 0.000 0.893 73 L HN 0.186 nan 8.230 nan 0.000 0.432 74 L N -0.306 120.907 121.223 -0.016 0.000 2.042 74 L HA -0.251 4.562 4.340 0.789 0.000 0.210 74 L C 2.054 178.854 176.870 -0.116 0.000 1.076 74 L CA 2.365 57.070 54.840 -0.224 0.000 0.749 74 L CB -1.053 40.621 42.059 -0.642 0.000 0.893 74 L HN 0.488 nan 8.230 nan 0.000 0.432 75 D N -1.544 118.797 120.400 -0.099 0.000 2.144 75 D HA -0.149 4.965 4.640 0.789 0.000 0.200 75 D C 2.147 178.440 176.300 -0.013 0.000 0.978 75 D CA 1.149 55.116 54.000 -0.055 0.000 0.833 75 D CB 0.135 40.903 40.800 -0.053 0.000 0.961 75 D HN 0.216 nan 8.370 nan 0.000 0.470 76 V N 0.627 120.544 119.914 0.004 0.000 2.332 76 V HA -0.241 4.352 4.120 0.789 0.000 0.248 76 V C 2.131 178.241 176.094 0.026 0.000 1.055 76 V CA 1.904 64.218 62.300 0.024 0.000 1.038 76 V CB -0.508 31.340 31.823 0.041 0.000 0.651 76 V HN 0.274 nan 8.190 nan 0.000 0.450 77 E N -0.362 119.859 120.200 0.036 0.000 2.106 77 E HA -0.154 4.669 4.350 0.789 0.000 0.192 77 E C 0.739 177.348 176.600 0.015 0.000 0.984 77 E CA 1.307 57.731 56.400 0.040 0.000 0.806 77 E CB 0.090 29.840 29.700 0.083 0.000 0.750 77 E HN 0.541 nan 8.360 nan 0.000 0.458 78 D N -0.260 120.139 120.400 -0.003 0.000 2.586 78 D HA 0.151 5.264 4.640 0.789 0.000 0.254 78 D C -2.827 173.455 176.300 -0.030 0.000 1.248 78 D CA -2.108 51.880 54.000 -0.020 0.000 0.843 78 D CB 0.697 41.483 40.800 -0.023 0.000 1.332 78 D HN -0.240 nan 8.370 nan 0.000 0.523 79 P HA 0.095 nan 4.420 nan 0.000 0.263 79 P C -0.310 176.955 177.300 -0.059 0.000 1.195 79 P CA -0.184 62.904 63.100 -0.019 0.000 0.762 79 P CB 0.059 31.754 31.700 -0.008 0.000 0.799 80 F N 4.632 124.457 119.950 -0.209 0.000 2.518 80 F HA 0.127 5.128 4.527 0.790 0.000 0.359 80 F C -0.021 175.575 175.800 -0.340 0.000 1.118 80 F CA 0.257 58.051 58.000 -0.344 0.000 1.287 80 F CB 0.572 39.233 39.000 -0.564 0.000 1.132 80 F HN 0.031 nan 8.300 nan 0.000 0.587 81 V N 7.524 126.896 119.914 -0.904 0.000 2.347 81 V HA 0.187 4.780 4.120 0.789 0.000 0.280 81 V C -0.370 175.404 176.094 -0.534 0.000 1.021 81 V CA -0.789 61.215 62.300 -0.493 0.000 0.847 81 V CB 0.740 32.359 31.823 -0.341 0.000 0.990 81 V HN 0.521 nan 8.190 nan 0.000 0.444 82 F N 2.813 122.724 119.950 -0.065 0.000 2.502 82 F HA 0.204 5.203 4.527 0.786 0.000 0.371 82 F C 1.389 177.208 175.800 0.031 0.000 1.083 82 F CA 0.443 58.473 58.000 0.049 0.000 1.174 82 F CB 0.710 39.727 39.000 0.030 0.000 1.096 82 F HN 0.468 nan 8.300 nan 0.000 0.545 83 S N 2.520 118.347 115.700 0.213 0.000 2.560 83 S HA -0.038 4.905 4.470 0.789 0.000 0.284 83 S C 1.387 176.116 174.600 0.214 0.000 1.327 83 S CA -0.431 57.868 58.200 0.165 0.000 1.055 83 S CB 1.083 64.361 63.200 0.130 0.000 0.868 83 S HN 0.797 nan 8.310 nan 0.000 0.506 84 S N 1.513 117.308 115.700 0.158 0.000 2.427 84 S HA -0.256 4.687 4.470 0.789 0.000 0.261 84 S C 0.830 175.567 174.600 0.228 0.000 1.091 84 S CA 1.993 60.286 58.200 0.156 0.000 1.251 84 S CB -0.579 62.699 63.200 0.130 0.000 1.160 84 S HN 0.898 nan 8.310 nan 0.000 0.436 85 H N 1.165 120.310 119.070 0.125 0.000 2.552 85 H HA 0.522 5.547 4.556 0.783 0.000 0.311 85 H C -0.760 174.685 175.328 0.195 0.000 1.071 85 H CA -0.855 55.273 56.048 0.135 0.000 1.307 85 H CB 0.231 30.044 29.762 0.085 0.000 1.416 85 H HN 0.345 nan 8.280 nan 0.000 0.464 86 H N 3.917 122.992 119.070 0.009 0.000 2.504 86 H HA 0.350 5.380 4.556 0.790 0.000 0.322 86 H C -0.672 174.552 175.328 -0.173 0.000 1.055 86 H CA -0.802 55.241 56.048 -0.008 0.000 1.231 86 H CB 0.513 30.450 29.762 0.291 0.000 1.417 86 H HN 0.606 nan 8.280 nan 0.000 0.472 87 K N 3.717 123.638 120.400 -0.797 0.000 2.205 87 K HA 0.485 5.278 4.320 0.789 0.000 0.279 87 K C -0.169 176.025 176.600 -0.677 0.000 1.027 87 K CA -0.589 55.352 56.287 -0.577 0.000 0.932 87 K CB 1.314 33.595 32.500 -0.366 0.000 1.032 87 K HN 0.754 nan 8.250 nan 0.000 0.466 88 A N 3.919 126.567 122.820 -0.285 0.000 2.567 88 A HA 0.010 4.803 4.320 0.789 0.000 0.240 88 A C 0.107 177.648 177.584 -0.072 0.000 1.053 88 A CA 0.152 52.137 52.037 -0.087 0.000 0.755 88 A CB -0.359 18.643 19.000 0.004 0.000 0.978 88 A HN 0.708 nan 8.150 nan 0.000 0.507 89 I N 3.227 123.820 120.570 0.038 0.000 2.342 89 I HA 0.249 4.892 4.170 0.789 0.000 0.291 89 I C 1.229 177.450 176.117 0.174 0.000 1.010 89 I CA -0.066 61.288 61.300 0.091 0.000 1.308 89 I CB 1.043 39.105 38.000 0.104 0.000 1.400 89 I HN 0.785 nan 8.210 nan 0.000 0.488 90 R N 4.010 124.570 120.500 0.100 0.000 2.487 90 R HA 0.273 5.086 4.340 0.789 0.000 0.272 90 R C -0.405 175.915 176.300 0.032 0.000 0.928 90 R CA 0.064 56.204 56.100 0.066 0.000 1.077 90 R CB 1.054 31.368 30.300 0.023 0.000 1.265 90 R HN 0.580 nan 8.270 nan 0.000 0.537 91 E N 0.281 120.520 120.200 0.064 0.000 2.366 91 E HA 0.210 5.033 4.350 0.789 0.000 0.278 91 E C -2.135 174.522 176.600 0.095 0.000 0.923 91 E CA -1.522 54.909 56.400 0.052 0.000 0.761 91 E CB 2.290 32.009 29.700 0.032 0.000 1.231 91 E HN -0.162 nan 8.360 nan 0.000 0.443 92 P HA 0.081 nan 4.420 nan 0.000 0.236 92 P C 0.134 177.484 177.300 0.084 0.000 1.177 92 P CA 0.361 63.503 63.100 0.070 0.000 0.773 92 P CB 0.269 32.010 31.700 0.067 0.000 0.878 93 F N 1.501 121.411 119.950 -0.067 0.000 2.436 93 F HA 0.382 5.385 4.527 0.793 0.000 0.340 93 F C -0.119 175.574 175.800 -0.177 0.000 1.113 93 F CA -1.391 56.489 58.000 -0.200 0.000 1.022 93 F CB 1.107 39.854 39.000 -0.423 0.000 1.128 93 F HN -0.349 nan 8.300 nan 0.000 0.466 94 D N 5.492 125.385 120.400 -0.843 0.000 2.483 94 D HA 0.019 5.132 4.640 0.789 0.000 0.220 94 D C 0.577 176.580 176.300 -0.494 0.000 1.173 94 D CA 0.256 53.986 54.000 -0.450 0.000 0.964 94 D CB -0.012 40.600 40.800 -0.313 0.000 1.046 94 D HN 0.621 nan 8.370 nan 0.000 0.517 95 Y N 1.868 122.122 120.300 -0.076 0.000 2.421 95 Y HA -0.223 4.798 4.550 0.785 0.000 0.292 95 Y C 1.756 177.783 175.900 0.212 0.000 1.136 95 Y CA 0.828 59.031 58.100 0.172 0.000 1.255 95 Y CB -0.228 38.340 38.460 0.181 0.000 0.991 95 Y HN 0.505 nan 8.280 nan 0.000 0.552 96 Y N 0.136 120.534 120.300 0.163 0.000 2.133 96 Y HA -0.229 4.801 4.550 0.800 0.000 0.287 96 Y C 2.125 178.060 175.900 0.059 0.000 1.134 96 Y CA 1.291 59.455 58.100 0.107 0.000 1.133 96 Y CB -0.516 37.978 38.460 0.056 0.000 0.987 96 Y HN -0.046 nan 8.280 nan 0.000 0.502 97 I N 0.293 120.837 120.570 -0.044 0.000 2.286 97 I HA -0.293 4.350 4.170 0.789 0.000 0.248 97 I C 2.470 178.517 176.117 -0.116 0.000 1.115 97 I CA 1.438 62.642 61.300 -0.161 0.000 1.392 97 I CB -1.704 36.245 38.000 -0.086 0.000 1.065 97 I HN 0.392 nan 8.210 nan 0.000 0.418 98 F N 1.959 121.795 119.950 -0.190 0.000 2.091 98 F HA -0.214 4.786 4.527 0.788 0.000 0.299 98 F C 2.378 178.212 175.800 0.056 0.000 1.103 98 F CA 2.095 60.054 58.000 -0.068 0.000 1.228 98 F CB -0.583 38.404 39.000 -0.022 0.000 0.984 98 F HN 0.053 nan 8.300 nan 0.000 0.477 99 G N -0.347 108.282 108.800 -0.286 0.000 2.403 99 G HA2 -0.179 4.254 3.960 0.789 0.000 0.216 99 G HA3 -0.179 4.254 3.960 0.789 0.000 0.216 99 G C 1.407 176.201 174.900 -0.175 0.000 1.154 99 G CA 0.537 45.496 45.100 -0.236 0.000 0.784 99 G HN 0.357 nan 8.290 nan 0.000 0.538 100 Q N 0.902 120.543 119.800 -0.266 0.000 2.030 100 Q HA -0.101 4.712 4.340 0.789 0.000 0.204 100 Q C 2.493 178.418 176.000 -0.124 0.000 0.986 100 Q CA 1.263 56.920 55.803 -0.242 0.000 0.843 100 Q CB -0.553 27.970 28.738 -0.358 0.000 0.904 100 Q HN 0.355 nan 8.270 nan 0.000 0.420 101 N N 0.110 118.742 118.700 -0.113 0.000 2.166 101 N HA -0.156 5.057 4.740 0.789 0.000 0.186 101 N C 1.592 177.102 175.510 0.001 0.000 1.019 101 N CA 0.897 53.920 53.050 -0.044 0.000 0.856 101 N CB -0.516 37.963 38.487 -0.013 0.000 0.993 101 N HN 0.317 nan 8.380 nan 0.000 0.426 102 Y N 1.149 121.350 120.300 -0.165 0.000 2.163 102 Y HA -0.061 4.961 4.550 0.786 0.000 0.288 102 Y C 1.944 177.864 175.900 0.034 0.000 1.136 102 Y CA 1.321 59.361 58.100 -0.098 0.000 1.147 102 Y CB -0.039 38.277 38.460 -0.239 0.000 0.987 102 Y HN -0.052 nan 8.280 nan 0.000 0.509 103 I N 0.179 120.784 120.570 0.059 0.000 2.617 103 I HA -0.160 4.483 4.170 0.789 0.000 0.256 103 I C 2.420 178.503 176.117 -0.057 0.000 1.167 103 I CA 1.021 62.308 61.300 -0.021 0.000 1.469 103 I CB -1.156 36.817 38.000 -0.045 0.000 1.098 103 I HN 0.267 nan 8.210 nan 0.000 0.436 104 R N 1.669 122.158 120.500 -0.018 0.000 2.103 104 R HA -0.171 4.642 4.340 0.789 0.000 0.242 104 R C -0.650 175.688 176.300 0.064 0.000 1.142 104 R CA 1.968 58.102 56.100 0.058 0.000 0.960 104 R CB -1.003 29.323 30.300 0.043 0.000 0.858 104 R HN 0.233 nan 8.270 nan 0.000 0.439 105 P HA -0.071 nan 4.420 nan 0.000 0.230 105 P C 0.702 178.003 177.300 0.003 0.000 1.158 105 P CA 1.047 64.125 63.100 -0.036 0.000 0.769 105 P CB 0.015 31.619 31.700 -0.160 0.000 0.807 106 L N -1.692 119.489 121.223 -0.069 0.000 2.446 106 L HA 0.137 4.950 4.340 0.789 0.000 0.219 106 L C 1.135 177.891 176.870 -0.190 0.000 1.116 106 L CA 0.103 54.906 54.840 -0.063 0.000 0.844 106 L CB -0.249 41.714 42.059 -0.160 0.000 0.970 106 L HN -0.110 nan 8.230 nan 0.000 0.457 107 I N 0.668 121.045 120.570 -0.323 0.000 2.342 107 I HA 0.049 4.692 4.170 0.789 0.000 0.291 107 I C -0.050 175.577 176.117 -0.816 0.000 1.010 107 I CA -0.294 60.575 61.300 -0.719 0.000 1.308 107 I CB 1.019 38.354 38.000 -1.108 0.000 1.400 107 I HN -0.091 nan 8.210 nan 0.000 0.488 108 D N 6.683 126.407 120.400 -1.127 0.000 2.483 108 D HA 0.093 5.206 4.640 0.789 0.000 0.220 108 D C 0.817 176.740 176.300 -0.629 0.000 1.173 108 D CA -0.051 53.377 54.000 -0.953 0.000 0.964 108 D CB 0.272 40.332 40.800 -1.233 0.000 1.046 108 D HN 0.306 nan 8.370 nan 0.000 0.517 109 F N 1.725 121.393 119.950 -0.469 0.000 2.161 109 F HA -0.047 4.949 4.527 0.782 0.000 0.300 109 F C 2.632 178.198 175.800 -0.391 0.000 1.089 109 F CA 1.321 58.916 58.000 -0.674 0.000 1.282 109 F CB -0.383 38.167 39.000 -0.750 0.000 1.010 109 F HN 0.489 nan 8.300 nan 0.000 0.485 110 G N -0.910 107.862 108.800 -0.048 0.000 2.517 110 G HA2 -0.346 4.087 3.960 0.789 0.000 0.222 110 G HA3 -0.346 4.087 3.960 0.789 0.000 0.222 110 G C 1.182 176.008 174.900 -0.123 0.000 1.109 110 G CA 1.391 46.476 45.100 -0.025 0.000 0.746 110 G HN 0.346 nan 8.290 nan 0.000 0.576 111 N N -0.869 117.696 118.700 -0.225 0.000 2.416 111 N HA 0.168 5.381 4.740 0.789 0.000 0.267 111 N C -0.106 175.205 175.510 -0.332 0.000 1.294 111 N CA 0.091 53.015 53.050 -0.209 0.000 0.891 111 N CB 0.607 39.035 38.487 -0.098 0.000 1.238 111 N HN 0.238 nan 8.380 nan 0.000 0.508 112 S N -0.696 114.683 115.700 -0.534 0.000 2.621 112 S HA 0.768 5.711 4.470 0.789 0.000 0.302 112 S C -0.795 173.531 174.600 -0.457 0.000 1.093 112 S CA -0.485 57.485 58.200 -0.383 0.000 1.017 112 S CB 1.182 64.076 63.200 -0.509 0.000 1.077 112 S HN 0.021 nan 8.310 nan 0.000 0.517 113 F N 0.266 120.373 119.950 0.262 0.000 2.591 113 F HA 0.596 5.596 4.527 0.788 0.000 0.309 113 F C -0.676 175.228 175.800 0.173 0.000 1.098 113 F CA -0.961 57.160 58.000 0.201 0.000 0.937 113 F CB 2.322 41.366 39.000 0.074 0.000 1.250 113 F HN 0.434 nan 8.300 nan 0.000 0.447 114 V N 1.696 121.754 119.914 0.240 0.000 2.417 114 V HA 0.733 5.326 4.120 0.789 0.000 0.291 114 V C 0.135 176.346 176.094 0.195 0.000 1.024 114 V CA -0.806 61.610 62.300 0.192 0.000 0.861 114 V CB 1.653 33.521 31.823 0.074 0.000 0.985 114 V HN 0.911 nan 8.190 nan 0.000 0.436 115 G N 2.337 111.273 108.800 0.227 0.000 2.332 115 G HA2 0.471 4.904 3.960 0.789 0.000 0.310 115 G HA3 0.471 4.904 3.960 0.789 0.000 0.310 115 G C 0.052 175.060 174.900 0.179 0.000 1.123 115 G CA -0.444 44.758 45.100 0.169 0.000 0.873 115 G HN 0.970 nan 8.290 nan 0.000 0.460 116 N N 0.933 119.695 118.700 0.104 0.000 2.727 116 N HA -0.174 5.039 4.740 0.789 0.000 0.251 116 N C 1.359 176.924 175.510 0.091 0.000 1.040 116 N CA -0.006 53.074 53.050 0.050 0.000 0.712 116 N CB -0.642 37.831 38.487 -0.024 0.000 0.912 116 N HN 0.483 nan 8.380 nan 0.000 0.545 117 L N 0.225 121.547 121.223 0.165 0.000 2.043 117 L HA -0.268 4.545 4.340 0.789 0.000 0.212 117 L C 2.579 179.561 176.870 0.187 0.000 1.075 117 L CA 2.226 57.222 54.840 0.259 0.000 0.752 117 L CB -0.412 41.708 42.059 0.102 0.000 0.891 117 L HN 0.673 nan 8.230 nan 0.000 0.432 118 S N -0.373 115.367 115.700 0.067 0.000 2.400 118 S HA -0.203 4.740 4.470 0.789 0.000 0.232 118 S C 1.877 176.466 174.600 -0.018 0.000 1.025 118 S CA 1.023 59.239 58.200 0.025 0.000 0.993 118 S CB -0.712 62.491 63.200 0.005 0.000 0.808 118 S HN 0.431 nan 8.310 nan 0.000 0.478 119 L N -0.572 120.596 121.223 -0.092 0.000 2.131 119 L HA -0.020 4.793 4.340 0.789 0.000 0.210 119 L C 2.315 178.985 176.870 -0.334 0.000 1.092 119 L CA 1.250 55.950 54.840 -0.233 0.000 0.759 119 L CB -0.702 41.168 42.059 -0.315 0.000 0.903 119 L HN 0.265 nan 8.230 nan 0.000 0.435 120 F N 0.144 120.033 119.950 -0.102 0.000 2.234 120 F HA -0.156 4.836 4.527 0.774 0.000 0.299 120 F C 2.520 178.265 175.800 -0.093 0.000 1.087 120 F CA 0.990 58.927 58.000 -0.105 0.000 1.340 120 F CB -0.369 38.608 39.000 -0.038 0.000 1.031 120 F HN -0.097 nan 8.300 nan 0.000 0.500 121 K N 0.338 120.790 120.400 0.087 0.000 2.057 121 K HA -0.137 4.657 4.320 0.789 0.000 0.206 121 K C 1.570 178.145 176.600 -0.041 0.000 1.050 121 K CA 1.310 57.611 56.287 0.023 0.000 0.935 121 K CB -0.705 31.805 32.500 0.015 0.000 0.715 121 K HN 0.206 nan 8.250 nan 0.000 0.439 122 D N 0.775 121.129 120.400 -0.077 0.000 2.178 122 D HA -0.091 5.022 4.640 0.789 0.000 0.201 122 D C 1.951 178.163 176.300 -0.147 0.000 0.980 122 D CA 0.685 54.625 54.000 -0.100 0.000 0.842 122 D CB -0.143 40.604 40.800 -0.089 0.000 0.948 122 D HN 0.173 nan 8.370 nan 0.000 0.472 123 I N 0.882 121.320 120.570 -0.219 0.000 2.315 123 I HA -0.192 4.451 4.170 0.789 0.000 0.248 123 I C 2.163 178.223 176.117 -0.095 0.000 1.117 123 I CA 0.994 62.151 61.300 -0.237 0.000 1.404 123 I CB -0.059 37.742 38.000 -0.333 0.000 1.071 123 I HN -0.013 nan 8.210 nan 0.000 0.419 124 E N 0.466 120.628 120.200 -0.064 0.000 2.152 124 E HA -0.214 4.609 4.350 0.789 0.000 0.192 124 E C 1.950 178.467 176.600 -0.139 0.000 0.983 124 E CA 0.941 57.286 56.400 -0.092 0.000 0.818 124 E CB 0.007 29.663 29.700 -0.072 0.000 0.758 124 E HN 0.526 nan 8.360 nan 0.000 0.467 125 E N 0.793 120.924 120.200 -0.116 0.000 2.152 125 E HA -0.125 4.698 4.350 0.789 0.000 0.192 125 E C 1.886 178.389 176.600 -0.162 0.000 0.983 125 E CA 0.720 57.044 56.400 -0.125 0.000 0.818 125 E CB 0.151 29.793 29.700 -0.096 0.000 0.758 125 E HN 0.132 nan 8.360 nan 0.000 0.467 126 K N 0.466 120.772 120.400 -0.156 0.000 2.057 126 K HA -0.094 4.699 4.320 0.789 0.000 0.206 126 K C 2.159 178.666 176.600 -0.155 0.000 1.050 126 K CA 0.867 57.026 56.287 -0.214 0.000 0.935 126 K CB -0.102 32.352 32.500 -0.076 0.000 0.715 126 K HN 0.127 nan 8.250 nan 0.000 0.439 127 L N 1.290 122.472 121.223 -0.067 0.000 2.093 127 L HA -0.154 4.659 4.340 0.789 0.000 0.208 127 L C 2.822 179.629 176.870 -0.105 0.000 1.085 127 L CA 0.933 55.753 54.840 -0.034 0.000 0.755 127 L CB -0.478 41.568 42.059 -0.022 0.000 0.904 127 L HN 0.214 nan 8.230 nan 0.000 0.435 128 Q N 0.747 120.447 119.800 -0.167 0.000 2.170 128 Q HA -0.236 4.577 4.340 0.789 0.000 0.203 128 Q C 1.943 177.875 176.000 -0.112 0.000 0.976 128 Q CA 1.636 57.347 55.803 -0.154 0.000 0.858 128 Q CB -0.060 28.584 28.738 -0.157 0.000 0.907 128 Q HN 0.601 nan 8.270 nan 0.000 0.433 129 Q N -1.291 118.414 119.800 -0.157 0.000 2.515 129 Q HA 0.028 4.842 4.340 0.789 0.000 0.212 129 Q C 0.825 176.806 176.000 -0.032 0.000 0.970 129 Q CA 0.544 56.254 55.803 -0.155 0.000 0.941 129 Q CB 0.174 28.686 28.738 -0.376 0.000 0.998 129 Q HN 0.626 nan 8.270 nan 0.000 0.518 130 G N 0.512 109.317 108.800 0.008 0.000 2.176 130 G HA2 -0.268 4.166 3.960 0.789 0.000 0.253 130 G HA3 -0.268 4.166 3.960 0.789 0.000 0.253 130 G C -0.136 174.897 174.900 0.223 0.000 0.979 130 G CA -0.040 45.122 45.100 0.102 0.000 0.641 130 G HN 0.520 nan 8.290 nan 0.000 0.530 131 H N 0.355 119.470 119.070 0.075 0.000 2.660 131 H HA 0.344 5.374 4.556 0.791 0.000 0.374 131 H C 0.224 175.618 175.328 0.109 0.000 1.291 131 H CA -0.345 55.766 56.048 0.104 0.000 1.437 131 H CB 0.488 30.391 29.762 0.235 0.000 1.509 131 H HN 0.162 nan 8.280 nan 0.000 0.614 132 N N 0.499 119.331 118.700 0.220 0.000 2.456 132 N HA 0.271 5.484 4.740 0.789 0.000 0.296 132 N C -1.135 174.524 175.510 0.248 0.000 1.102 132 N CA -0.395 52.754 53.050 0.165 0.000 0.924 132 N CB 2.350 40.879 38.487 0.069 0.000 1.186 132 N HN 0.165 nan 8.380 nan 0.000 0.492 133 V N 1.545 121.598 119.914 0.233 0.000 2.577 133 V HA 0.373 4.966 4.120 0.789 0.000 0.303 133 V C -0.321 175.902 176.094 0.215 0.000 1.042 133 V CA -0.798 61.685 62.300 0.306 0.000 0.872 133 V CB 2.171 34.176 31.823 0.303 0.000 0.998 133 V HN 0.295 nan 8.190 nan 0.000 0.423 134 V N 5.917 125.965 119.914 0.222 0.000 2.459 134 V HA 0.488 5.082 4.120 0.789 0.000 0.295 134 V C -0.215 175.986 176.094 0.178 0.000 1.029 134 V CA -0.575 61.809 62.300 0.139 0.000 0.874 134 V CB 1.821 33.688 31.823 0.074 0.000 0.985 134 V HN 0.646 nan 8.190 nan 0.000 0.438 135 L N 5.649 126.948 121.223 0.127 0.000 2.257 135 L HA 0.481 5.294 4.340 0.789 0.000 0.290 135 L C -0.427 176.410 176.870 -0.055 0.000 1.044 135 L CA -0.395 54.527 54.840 0.136 0.000 0.810 135 L CB 0.994 43.194 42.059 0.235 0.000 1.193 135 L HN 0.415 nan 8.230 nan 0.000 0.425 136 I N 2.855 123.408 120.570 -0.028 0.000 2.291 136 I HA 0.217 4.860 4.170 0.789 0.000 0.292 136 I C 0.381 176.416 176.117 -0.138 0.000 1.064 136 I CA 0.513 61.706 61.300 -0.179 0.000 1.269 136 I CB 1.067 39.000 38.000 -0.112 0.000 1.418 136 I HN 0.550 nan 8.210 nan 0.000 0.485 137 S N 5.892 121.401 115.700 -0.318 0.000 2.599 137 S HA 0.533 5.476 4.470 0.789 0.000 0.294 137 S C -0.193 174.432 174.600 0.041 0.000 1.094 137 S CA -0.800 57.361 58.200 -0.065 0.000 0.931 137 S CB 1.825 64.962 63.200 -0.104 0.000 1.093 137 S HN 0.791 nan 8.310 nan 0.000 0.488 138 N N 0.734 119.611 118.700 0.296 0.000 2.364 138 N HA 0.412 5.625 4.740 0.789 0.000 0.264 138 N C -0.819 174.976 175.510 0.476 0.000 1.263 138 N CA -0.464 52.800 53.050 0.356 0.000 0.959 138 N CB 0.295 38.969 38.487 0.311 0.000 1.204 138 N HN 0.637 nan 8.380 nan 0.000 0.550 139 H N -1.527 117.745 119.070 0.337 0.000 2.856 139 H HA 0.294 5.323 4.556 0.790 0.000 0.355 139 H C -0.895 174.615 175.328 0.304 0.000 1.079 139 H CA -0.642 55.654 56.048 0.414 0.000 1.240 139 H CB 1.690 31.703 29.762 0.418 0.000 1.701 139 H HN 0.737 nan 8.280 nan 0.000 0.527 140 Q N 2.322 122.208 119.800 0.143 0.000 2.384 140 Q HA 0.169 4.982 4.340 0.789 0.000 0.264 140 Q C -0.161 175.793 176.000 -0.077 0.000 0.825 140 Q CA 0.705 56.540 55.803 0.053 0.000 0.984 140 Q CB 1.459 30.306 28.738 0.183 0.000 1.183 140 Q HN 0.729 nan 8.270 nan 0.000 0.537 141 T N -2.555 111.942 114.554 -0.094 0.000 2.864 141 T HA 0.266 5.089 4.350 0.789 0.000 0.299 141 T C 0.422 175.117 174.700 -0.008 0.000 1.166 141 T CA -0.718 61.338 62.100 -0.074 0.000 1.007 141 T CB 1.958 70.795 68.868 -0.053 0.000 1.219 141 T HN -0.152 nan 8.240 nan 0.000 0.506 142 E N 0.550 120.744 120.200 -0.009 0.000 2.338 142 E HA 0.003 4.826 4.350 0.789 0.000 0.197 142 E C 1.743 178.308 176.600 -0.058 0.000 1.007 142 E CA 1.049 57.462 56.400 0.022 0.000 0.849 142 E CB -0.345 29.346 29.700 -0.015 0.000 0.774 142 E HN 0.784 nan 8.360 nan 0.000 0.506 143 A N 1.124 123.883 122.820 -0.102 0.000 2.307 143 A HA 0.007 4.800 4.320 0.789 0.000 0.218 143 A C 1.168 178.635 177.584 -0.194 0.000 1.228 143 A CA -0.015 51.920 52.037 -0.170 0.000 0.857 143 A CB 0.077 18.974 19.000 -0.172 0.000 0.897 143 A HN -0.082 nan 8.150 nan 0.000 0.495 144 D N 1.332 121.639 120.400 -0.155 0.000 2.133 144 D HA -0.152 4.961 4.640 0.789 0.000 0.192 144 D C -0.620 175.418 176.300 -0.436 0.000 1.001 144 D CA 1.741 55.617 54.000 -0.207 0.000 0.844 144 D CB -1.403 39.346 40.800 -0.085 0.000 0.944 144 D HN 0.311 nan 8.370 nan 0.000 0.447 145 P HA -0.077 nan 4.420 nan 0.000 0.215 145 P C 1.169 178.165 177.300 -0.507 0.000 1.153 145 P CA 1.989 64.367 63.100 -1.203 0.000 0.853 145 P CB -0.043 30.621 31.700 -1.726 0.000 0.788 146 A N -0.980 121.636 122.820 -0.341 0.000 1.929 146 A HA -0.127 4.666 4.320 0.789 0.000 0.216 146 A C 2.175 179.675 177.584 -0.139 0.000 1.176 146 A CA 1.211 53.136 52.037 -0.186 0.000 0.628 146 A CB -1.522 17.385 19.000 -0.155 0.000 0.816 146 A HN 0.101 nan 8.150 nan 0.000 0.444 147 I N -0.349 120.124 120.570 -0.162 0.000 2.252 147 I HA -0.234 4.409 4.170 0.789 0.000 0.245 147 I C 2.257 178.330 176.117 -0.073 0.000 1.102 147 I CA 1.132 62.352 61.300 -0.134 0.000 1.385 147 I CB -0.303 37.608 38.000 -0.149 0.000 1.064 147 I HN 0.291 nan 8.210 nan 0.000 0.414 148 I N -0.025 120.511 120.570 -0.058 0.000 2.163 148 I HA -0.358 4.285 4.170 0.789 0.000 0.243 148 I C 2.797 178.947 176.117 0.055 0.000 1.085 148 I CA 1.677 62.993 61.300 0.026 0.000 1.347 148 I CB -0.395 37.652 38.000 0.078 0.000 1.044 148 I HN 0.219 nan 8.210 nan 0.000 0.408 149 S N 0.846 116.590 115.700 0.073 0.000 2.368 149 S HA -0.137 4.806 4.470 0.789 0.000 0.225 149 S C 2.069 176.727 174.600 0.096 0.000 1.030 149 S CA 1.281 59.553 58.200 0.121 0.000 0.999 149 S CB -0.317 62.988 63.200 0.174 0.000 0.844 149 S HN 0.318 nan 8.310 nan 0.000 0.459 150 L N 0.843 122.100 121.223 0.057 0.000 2.083 150 L HA -0.024 4.790 4.340 0.789 0.000 0.209 150 L C 2.293 179.297 176.870 0.222 0.000 1.083 150 L CA 0.984 55.889 54.840 0.108 0.000 0.752 150 L CB -0.399 41.718 42.059 0.097 0.000 0.899 150 L HN 0.341 nan 8.230 nan 0.000 0.433 151 L N -0.842 120.493 121.223 0.187 0.000 2.291 151 L HA -0.145 4.668 4.340 0.789 0.000 0.214 151 L C 1.784 178.876 176.870 0.369 0.000 1.120 151 L CA 0.796 55.853 54.840 0.362 0.000 0.799 151 L CB -0.073 42.118 42.059 0.221 0.000 0.925 151 L HN 0.302 nan 8.230 nan 0.000 0.446 152 L N -1.316 119.996 121.223 0.149 0.000 2.766 152 L HA 0.081 4.894 4.340 0.789 0.000 0.242 152 L C 2.017 178.929 176.870 0.070 0.000 1.136 152 L CA -0.015 54.837 54.840 0.020 0.000 0.933 152 L CB 0.201 42.179 42.059 -0.134 0.000 1.241 152 L HN 0.183 nan 8.230 nan 0.000 0.522 153 E N 1.194 121.472 120.200 0.130 0.000 2.110 153 E HA -0.222 4.601 4.350 0.789 0.000 0.193 153 E C 1.850 178.502 176.600 0.087 0.000 0.988 153 E CA 1.282 57.749 56.400 0.111 0.000 0.804 153 E CB 0.325 30.087 29.700 0.103 0.000 0.745 153 E HN 0.379 nan 8.360 nan 0.000 0.458 154 K N -0.595 119.865 120.400 0.101 0.000 2.044 154 K HA -0.062 4.731 4.320 0.789 0.000 0.204 154 K C 2.367 178.980 176.600 0.021 0.000 1.049 154 K CA 1.674 57.996 56.287 0.059 0.000 0.945 154 K CB 0.007 32.549 32.500 0.069 0.000 0.724 154 K HN 0.248 nan 8.250 nan 0.000 0.440 155 T N -1.830 112.724 114.554 -0.000 0.000 3.009 155 T HA 0.023 4.846 4.350 0.789 0.000 0.258 155 T C 0.624 175.330 174.700 0.010 0.000 1.063 155 T CA 0.515 62.604 62.100 -0.018 0.000 1.139 155 T CB -0.041 68.791 68.868 -0.062 0.000 0.890 155 T HN 0.015 nan 8.240 nan 0.000 0.471 156 N N 1.893 120.603 118.700 0.018 0.000 2.703 156 N HA 0.306 5.519 4.740 0.789 0.000 0.283 156 N C -2.339 173.217 175.510 0.077 0.000 1.851 156 N CA -1.389 51.691 53.050 0.050 0.000 0.826 156 N CB 1.895 40.397 38.487 0.025 0.000 1.239 156 N HN 0.186 nan 8.380 nan 0.000 0.495 157 P HA -0.252 nan 4.420 nan 0.000 0.218 157 P C 1.070 178.415 177.300 0.074 0.000 1.148 157 P CA 1.109 64.260 63.100 0.084 0.000 0.822 157 P CB 0.236 31.983 31.700 0.077 0.000 0.784 158 Y N 0.980 121.288 120.300 0.012 0.000 2.145 158 Y HA -0.179 4.377 4.550 0.010 0.000 0.286 158 Y C 2.468 178.372 175.900 0.008 0.000 1.145 158 Y CA 1.564 59.666 58.100 0.003 0.000 1.148 158 Y CB -0.906 37.556 38.460 0.004 0.000 0.981 158 Y HN -0.239 nan 8.280 nan 0.000 0.507 159 I N -0.057 120.604 120.570 0.152 0.000 2.226 159 I HA -0.325 4.318 4.170 0.789 0.000 0.245 159 I C 2.666 178.785 176.117 0.005 0.000 1.100 159 I CA 1.187 62.534 61.300 0.079 0.000 1.374 159 I CB -0.794 37.281 38.000 0.125 0.000 1.057 159 I HN 0.336 nan 8.210 nan 0.000 0.413 160 A N 0.598 123.443 122.820 0.042 0.000 1.940 160 A HA -0.227 4.566 4.320 0.789 0.000 0.219 160 A C 2.131 179.775 177.584 0.100 0.000 1.176 160 A CA 1.897 54.003 52.037 0.115 0.000 0.631 160 A CB -0.497 18.594 19.000 0.153 0.000 0.814 160 A HN 0.525 nan 8.150 nan 0.000 0.446 161 E N -1.225 118.910 120.200 -0.107 0.000 2.340 161 E HA 0.003 4.826 4.350 0.789 0.000 0.194 161 E C 0.922 177.320 176.600 -0.335 0.000 0.996 161 E CA 0.734 56.909 56.400 -0.374 0.000 0.869 161 E CB 0.029 29.421 29.700 -0.513 0.000 0.835 161 E HN 0.709 nan 8.360 nan 0.000 0.493 162 N N -0.127 118.356 118.700 -0.362 0.000 2.220 162 N HA 0.028 5.241 4.740 0.789 0.000 0.195 162 N C -0.422 174.959 175.510 -0.215 0.000 1.123 162 N CA 0.062 52.891 53.050 -0.368 0.000 0.874 162 N CB 0.907 38.934 38.487 -0.766 0.000 0.995 162 N HN -0.135 nan 8.380 nan 0.000 0.498 163 T N 1.446 115.887 114.554 -0.188 0.000 2.934 163 T HA 0.088 4.911 4.350 0.789 0.000 0.306 163 T C 0.351 174.839 174.700 -0.353 0.000 1.042 163 T CA 0.438 62.362 62.100 -0.293 0.000 1.145 163 T CB 0.405 68.989 68.868 -0.473 0.000 0.982 163 T HN 0.074 nan 8.240 nan 0.000 0.544 164 I N 4.033 124.434 120.570 -0.282 0.000 2.312 164 I HA 0.323 4.966 4.170 0.789 0.000 0.290 164 I C -0.407 175.606 176.117 -0.173 0.000 1.008 164 I CA -0.543 60.694 61.300 -0.105 0.000 1.226 164 I CB 0.567 38.572 38.000 0.009 0.000 1.371 164 I HN 0.485 nan 8.210 nan 0.000 0.468 165 F N 5.503 125.550 119.950 0.162 0.000 2.404 165 F HA 0.326 5.329 4.527 0.793 0.000 0.345 165 F C 0.382 176.315 175.800 0.221 0.000 1.110 165 F CA -0.767 57.374 58.000 0.236 0.000 1.130 165 F CB 1.200 40.219 39.000 0.032 0.000 1.129 165 F HN 0.059 nan 8.300 nan 0.000 0.500 166 V N 3.846 124.023 119.914 0.438 0.000 2.455 166 V HA 0.634 5.228 4.120 0.789 0.000 0.273 166 V C 0.218 176.469 176.094 0.260 0.000 1.045 166 V CA -0.133 62.319 62.300 0.252 0.000 0.976 166 V CB 0.201 32.103 31.823 0.131 0.000 0.993 166 V HN 0.911 nan 8.190 nan 0.000 0.475 167 A N 3.964 126.862 122.820 0.130 0.000 2.610 167 A HA 1.027 5.820 4.320 0.789 0.000 0.291 167 A C -0.182 177.371 177.584 -0.052 0.000 1.086 167 A CA -0.008 52.061 52.037 0.054 0.000 0.677 167 A CB 2.026 21.035 19.000 0.015 0.000 1.278 167 A HN 1.395 nan 8.150 nan 0.000 0.414 168 G N -0.895 107.862 108.800 -0.071 0.000 2.340 168 G HA2 0.579 5.012 3.960 0.789 0.000 0.299 168 G HA3 0.579 5.012 3.960 0.789 0.000 0.299 168 G C -0.847 174.001 174.900 -0.086 0.000 1.291 168 G CA 0.608 45.611 45.100 -0.161 0.000 0.841 168 G HN 1.258 nan 8.290 nan 0.000 0.500 169 D N -1.179 119.159 120.400 -0.102 0.000 3.775 169 D HA -0.252 4.861 4.640 0.789 0.000 0.161 169 D C 1.814 178.107 176.300 -0.012 0.000 1.031 169 D CA 1.217 55.230 54.000 0.022 0.000 1.081 169 D CB -0.598 40.243 40.800 0.067 0.000 0.557 169 D HN 0.634 nan 8.370 nan 0.000 0.607 170 R N 1.140 121.634 120.500 -0.011 0.000 2.103 170 R HA -0.159 4.654 4.340 0.789 0.000 0.242 170 R C 2.441 178.737 176.300 -0.007 0.000 1.142 170 R CA 3.015 59.112 56.100 -0.006 0.000 0.960 170 R CB -0.487 29.808 30.300 -0.009 0.000 0.858 170 R HN 0.436 nan 8.270 nan 0.000 0.439 171 V N -1.051 118.847 119.914 -0.026 0.000 2.867 171 V HA -0.091 4.502 4.120 0.789 0.000 0.260 171 V C 1.753 177.784 176.094 -0.106 0.000 1.099 171 V CA 1.445 63.718 62.300 -0.046 0.000 1.122 171 V CB -0.398 31.390 31.823 -0.058 0.000 0.708 171 V HN 0.265 nan 8.190 nan 0.000 0.490 172 L N -0.534 120.592 121.223 -0.161 0.000 2.640 172 L HA 0.512 5.326 4.340 0.789 0.000 0.230 172 L C 2.283 179.189 176.870 0.060 0.000 1.123 172 L CA 0.698 55.387 54.840 -0.251 0.000 0.900 172 L CB -0.097 41.673 42.059 -0.482 0.000 1.146 172 L HN 0.378 nan 8.230 nan 0.000 0.484 173 A N -1.574 121.278 122.820 0.053 0.000 2.074 173 A HA 0.051 4.844 4.320 0.789 0.000 0.200 173 A C 0.630 178.263 177.584 0.083 0.000 1.335 173 A CA -0.051 52.041 52.037 0.092 0.000 0.922 173 A CB 0.238 19.284 19.000 0.076 0.000 0.972 173 A HN 0.172 nan 8.150 nan 0.000 0.475 174 D N 1.141 121.581 120.400 0.066 0.000 2.343 174 D HA 0.187 5.300 4.640 0.789 0.000 0.255 174 D C -1.546 174.798 176.300 0.073 0.000 1.187 174 D CA -1.900 52.137 54.000 0.061 0.000 0.875 174 D CB 1.425 42.255 40.800 0.049 0.000 1.136 174 D HN 0.084 nan 8.370 nan 0.000 0.469 175 P HA -0.156 nan 4.420 nan 0.000 0.221 175 P C 1.562 178.896 177.300 0.056 0.000 1.145 175 P CA 0.303 63.434 63.100 0.052 0.000 0.795 175 P CB 0.499 32.220 31.700 0.035 0.000 0.775 176 L N -0.792 120.475 121.223 0.073 0.000 2.291 176 L HA -0.068 4.745 4.340 0.789 0.000 0.214 176 L C 2.447 179.439 176.870 0.203 0.000 1.120 176 L CA 1.591 56.494 54.840 0.105 0.000 0.799 176 L CB -0.976 41.134 42.059 0.085 0.000 0.925 176 L HN 0.048 nan 8.230 nan 0.000 0.446 177 C N -2.350 117.055 119.300 0.175 0.000 2.700 177 C HA 0.063 4.996 4.460 0.789 0.000 0.297 177 C C 2.460 177.609 174.990 0.264 0.000 1.293 177 C CA -0.531 58.636 59.018 0.247 0.000 1.756 177 C CB -0.234 27.568 27.740 0.104 0.000 2.210 177 C HN 0.395 nan 8.230 nan 0.000 0.553 178 K N 1.712 122.204 120.400 0.153 0.000 2.063 178 K HA -0.130 4.664 4.320 0.789 0.000 0.208 178 K C -0.747 175.873 176.600 0.033 0.000 1.048 178 K CA 1.688 58.059 56.287 0.141 0.000 0.928 178 K CB -1.072 31.522 32.500 0.158 0.000 0.713 178 K HN 0.339 nan 8.250 nan 0.000 0.442 179 P HA -0.161 nan 4.420 nan 0.000 0.217 179 P C 0.802 178.077 177.300 -0.041 0.000 1.148 179 P CA 1.268 64.260 63.100 -0.180 0.000 0.828 179 P CB -0.010 31.480 31.700 -0.350 0.000 0.783 180 F N -0.471 119.606 119.950 0.211 0.000 2.113 180 F HA -0.113 4.885 4.527 0.785 0.000 0.297 180 F C 2.469 178.315 175.800 0.077 0.000 1.103 180 F CA 1.416 59.500 58.000 0.141 0.000 1.248 180 F CB -1.515 37.468 39.000 -0.030 0.000 0.999 180 F HN -0.158 nan 8.300 nan 0.000 0.475 181 S N 0.353 116.156 115.700 0.171 0.000 2.402 181 S HA -0.112 4.831 4.470 0.789 0.000 0.229 181 S C 2.106 176.768 174.600 0.102 0.000 1.021 181 S CA 0.893 59.130 58.200 0.062 0.000 0.974 181 S CB -0.565 62.573 63.200 -0.103 0.000 0.800 181 S HN 0.280 nan 8.310 nan 0.000 0.484 182 I N 1.332 121.887 120.570 -0.025 0.000 2.423 182 I HA -0.142 4.501 4.170 0.789 0.000 0.254 182 I C 2.246 178.387 176.117 0.040 0.000 1.151 182 I CA 1.070 62.171 61.300 -0.332 0.000 1.421 182 I CB -0.441 36.900 38.000 -1.097 0.000 1.079 182 I HN 0.338 nan 8.210 nan 0.000 0.431 183 G N 1.076 109.985 108.800 0.181 0.000 3.181 183 G HA2 0.069 4.502 3.960 0.789 0.000 0.219 183 G HA3 0.069 4.502 3.960 0.789 0.000 0.219 183 G C 0.576 175.671 174.900 0.326 0.000 1.182 183 G CA -0.181 45.115 45.100 0.326 0.000 0.791 183 G HN 0.035 nan 8.290 nan 0.000 0.537 184 R N 0.374 121.046 120.500 0.287 0.000 2.803 184 R HA 0.315 5.128 4.340 0.789 0.000 0.276 184 R C -0.779 175.702 176.300 0.302 0.000 0.978 184 R CA -0.946 55.324 56.100 0.284 0.000 0.939 184 R CB 0.789 31.205 30.300 0.193 0.000 1.179 184 R HN 0.013 nan 8.270 nan 0.000 0.472 185 N N 2.484 121.339 118.700 0.259 0.000 2.470 185 N HA 0.290 5.504 4.740 0.789 0.000 0.268 185 N C -0.311 175.397 175.510 0.331 0.000 1.136 185 N CA 0.098 53.281 53.050 0.222 0.000 0.961 185 N CB 1.009 39.583 38.487 0.145 0.000 1.067 185 N HN 0.298 nan 8.380 nan 0.000 0.468 186 L N 1.793 123.220 121.223 0.339 0.000 2.393 186 L HA 0.608 5.421 4.340 0.789 0.000 0.260 186 L C -0.313 176.748 176.870 0.318 0.000 1.002 186 L CA -0.842 54.185 54.840 0.313 0.000 0.818 186 L CB 2.109 44.307 42.059 0.231 0.000 1.369 186 L HN 0.276 nan 8.230 nan 0.000 0.412 187 I N 0.985 121.689 120.570 0.222 0.000 2.382 187 I HA 0.288 4.931 4.170 0.789 0.000 0.286 187 I C -0.715 175.463 176.117 0.101 0.000 1.002 187 I CA -0.358 61.044 61.300 0.170 0.000 1.135 187 I CB 1.646 39.713 38.000 0.112 0.000 1.288 187 I HN 0.542 nan 8.210 nan 0.000 0.448 188 C N 6.692 126.035 119.300 0.071 0.000 2.373 188 C HA 0.566 5.499 4.460 0.789 0.000 0.354 188 C C 0.293 175.239 174.990 -0.073 0.000 1.249 188 C CA -0.568 58.428 59.018 -0.037 0.000 1.784 188 C CB -0.455 27.260 27.740 -0.043 0.000 2.408 188 C HN 0.449 nan 8.230 nan 0.000 0.542 189 V N 4.078 123.929 119.914 -0.104 0.000 2.668 189 V HA 0.286 4.879 4.120 0.789 0.000 0.304 189 V C -0.894 175.152 176.094 -0.081 0.000 1.071 189 V CA -0.706 61.557 62.300 -0.061 0.000 0.894 189 V CB 1.327 33.160 31.823 0.016 0.000 1.008 189 V HN 0.757 nan 8.190 nan 0.000 0.425 190 Y N 2.133 122.448 120.300 0.025 0.000 2.465 190 Y HA 0.246 5.271 4.550 0.791 0.000 0.331 190 Y C 1.265 177.185 175.900 0.033 0.000 1.102 190 Y CA 0.626 58.741 58.100 0.025 0.000 1.358 190 Y CB 1.267 39.727 38.460 -0.001 0.000 1.213 190 Y HN 0.683 nan 8.280 nan 0.000 0.525 191 S N 2.930 118.765 115.700 0.225 0.000 2.562 191 S HA 0.020 4.963 4.470 0.789 0.000 0.281 191 S C 1.158 175.826 174.600 0.113 0.000 1.333 191 S CA -0.641 57.657 58.200 0.164 0.000 1.052 191 S CB 0.617 63.945 63.200 0.213 0.000 0.884 191 S HN 0.780 nan 8.310 nan 0.000 0.506 192 K N 3.156 123.598 120.400 0.071 0.000 2.152 192 K HA -0.165 4.628 4.320 0.789 0.000 0.206 192 K C 2.045 178.669 176.600 0.040 0.000 1.048 192 K CA 1.445 57.763 56.287 0.051 0.000 0.933 192 K CB -0.148 32.396 32.500 0.073 0.000 0.721 192 K HN 0.603 nan 8.250 nan 0.000 0.447 193 K N 0.458 120.858 120.400 0.001 0.000 2.113 193 K HA -0.143 4.650 4.320 0.789 0.000 0.208 193 K C 0.747 177.175 176.600 -0.287 0.000 1.047 193 K CA 1.274 57.475 56.287 -0.144 0.000 0.928 193 K CB 0.131 32.498 32.500 -0.221 0.000 0.716 193 K HN 0.202 nan 8.250 nan 0.000 0.446 197 D N 1.435 121.913 120.400 0.130 0.000 2.104 197 D HA -0.006 5.107 4.640 0.789 0.000 0.194 197 D C 0.808 177.157 176.300 0.081 0.000 0.994 197 D CA 1.806 55.881 54.000 0.125 0.000 0.830 197 D CB 0.315 41.206 40.800 0.153 0.000 0.959 197 D HN 0.252 nan 8.370 nan 0.000 0.452 198 I N 0.749 121.342 120.570 0.039 0.000 2.502 198 I HA 0.135 4.778 4.170 0.789 0.000 0.276 198 I C -1.833 174.293 176.117 0.014 0.000 1.057 198 I CA -1.763 59.549 61.300 0.021 0.000 1.163 198 I CB 2.431 40.429 38.000 -0.004 0.000 1.288 198 I HN -0.246 nan 8.210 nan 0.000 0.479 199 P HA -0.169 nan 4.420 nan 0.000 0.217 199 P C 1.035 178.354 177.300 0.031 0.000 1.148 199 P CA 1.291 64.438 63.100 0.079 0.000 0.828 199 P CB 0.296 32.055 31.700 0.099 0.000 0.783 200 E N -1.016 119.192 120.200 0.014 0.000 2.333 200 E HA -0.089 4.734 4.350 0.789 0.000 0.198 200 E C 1.586 178.170 176.600 -0.026 0.000 1.007 200 E CA 0.780 57.180 56.400 -0.000 0.000 0.845 200 E CB -0.663 29.038 29.700 0.001 0.000 0.766 200 E HN 0.292 nan 8.360 nan 0.000 0.507 201 L N -0.336 120.854 121.223 -0.055 0.000 2.616 201 L HA 0.083 4.896 4.340 0.789 0.000 0.229 201 L C 1.648 178.420 176.870 -0.165 0.000 1.110 201 L CA 0.218 54.994 54.840 -0.107 0.000 0.884 201 L CB 0.066 42.044 42.059 -0.135 0.000 1.115 201 L HN 0.096 nan 8.230 nan 0.000 0.481 202 T N -0.184 114.284 114.554 -0.143 0.000 2.699 202 T HA -0.258 4.565 4.350 0.789 0.000 0.268 202 T C 1.725 176.335 174.700 -0.151 0.000 1.036 202 T CA 1.880 63.857 62.100 -0.205 0.000 1.147 202 T CB -0.007 68.766 68.868 -0.158 0.000 0.862 202 T HN 0.243 nan 8.240 nan 0.000 0.446 203 E N 0.641 120.796 120.200 -0.076 0.000 2.072 203 E HA -0.096 4.727 4.350 0.789 0.000 0.191 203 E C 2.324 178.892 176.600 -0.053 0.000 0.985 203 E CA 1.396 57.769 56.400 -0.044 0.000 0.801 203 E CB -0.548 29.144 29.700 -0.015 0.000 0.750 203 E HN 0.367 nan 8.360 nan 0.000 0.452 204 T N 0.590 115.100 114.554 -0.073 0.000 2.746 204 T HA -0.131 4.693 4.350 0.789 0.000 0.267 204 T C 1.617 176.266 174.700 -0.085 0.000 1.039 204 T CA 1.616 63.679 62.100 -0.061 0.000 1.142 204 T CB -0.150 68.673 68.868 -0.075 0.000 0.866 204 T HN 0.189 nan 8.240 nan 0.000 0.444 205 K N 0.717 120.979 120.400 -0.230 0.000 2.026 205 K HA -0.004 4.789 4.320 0.789 0.000 0.208 205 K C 2.638 179.229 176.600 -0.015 0.000 1.048 205 K CA 0.969 57.069 56.287 -0.312 0.000 0.929 205 K CB -0.141 31.970 32.500 -0.648 0.000 0.713 205 K HN 0.206 nan 8.250 nan 0.000 0.439 206 R N 1.298 121.767 120.500 -0.052 0.000 2.096 206 R HA -0.145 4.668 4.340 0.789 0.000 0.240 206 R C 2.246 178.569 176.300 0.039 0.000 1.139 206 R CA 1.604 57.706 56.100 0.003 0.000 0.952 206 R CB -0.199 30.096 30.300 -0.008 0.000 0.854 206 R HN 0.199 nan 8.270 nan 0.000 0.436 207 K N 0.097 120.516 120.400 0.031 0.000 2.063 207 K HA -0.115 4.678 4.320 0.789 0.000 0.208 207 K C 2.175 178.819 176.600 0.072 0.000 1.048 207 K CA 1.433 57.746 56.287 0.043 0.000 0.928 207 K CB -0.179 32.341 32.500 0.033 0.000 0.713 207 K HN 0.160 nan 8.250 nan 0.000 0.442 208 A N 2.041 124.930 122.820 0.114 0.000 1.898 208 A HA -0.177 4.616 4.320 0.789 0.000 0.216 208 A C 1.811 179.475 177.584 0.133 0.000 1.181 208 A CA 1.602 53.731 52.037 0.153 0.000 0.620 208 A CB -0.438 18.732 19.000 0.284 0.000 0.819 208 A HN 0.227 nan 8.150 nan 0.000 0.442 209 N N -0.206 118.583 118.700 0.149 0.000 2.188 209 N HA -0.087 5.126 4.740 0.789 0.000 0.184 209 N C 1.695 177.248 175.510 0.071 0.000 1.018 209 N CA 1.796 54.911 53.050 0.108 0.000 0.858 209 N CB -0.765 37.788 38.487 0.111 0.000 0.989 209 N HN 0.490 nan 8.380 nan 0.000 0.426 210 T N 1.240 115.832 114.554 0.062 0.000 2.708 210 T HA -0.070 4.753 4.350 0.789 0.000 0.266 210 T C 1.913 176.640 174.700 0.045 0.000 1.037 210 T CA 1.016 63.143 62.100 0.045 0.000 1.146 210 T CB -0.047 68.844 68.868 0.037 0.000 0.865 210 T HN 0.295 nan 8.240 nan 0.000 0.435 211 R N 1.051 121.583 120.500 0.053 0.000 2.091 211 R HA -0.044 4.769 4.340 0.789 0.000 0.238 211 R C 2.885 179.220 176.300 0.058 0.000 1.136 211 R CA 1.591 57.723 56.100 0.054 0.000 0.959 211 R CB -0.502 29.834 30.300 0.060 0.000 0.856 211 R HN 0.274 nan 8.270 nan 0.000 0.437 212 S N 1.238 116.977 115.700 0.064 0.000 2.368 212 S HA -0.027 4.916 4.470 0.789 0.000 0.224 212 S C 2.024 176.654 174.600 0.049 0.000 1.029 212 S CA 0.911 59.151 58.200 0.066 0.000 0.988 212 S CB -0.126 63.112 63.200 0.064 0.000 0.838 212 S HN 0.208 nan 8.310 nan 0.000 0.462 213 L N 0.986 122.233 121.223 0.040 0.000 2.093 213 L HA -0.072 4.742 4.340 0.789 0.000 0.208 213 L C 2.422 179.303 176.870 0.019 0.000 1.085 213 L CA 1.102 55.958 54.840 0.027 0.000 0.755 213 L CB -0.424 41.649 42.059 0.025 0.000 0.904 213 L HN 0.245 nan 8.230 nan 0.000 0.435 214 K N -0.021 120.393 120.400 0.024 0.000 2.057 214 K HA -0.166 4.627 4.320 0.789 0.000 0.207 214 K C 1.114 177.724 176.600 0.017 0.000 1.049 214 K CA 0.765 57.062 56.287 0.018 0.000 0.931 214 K CB -0.033 32.480 32.500 0.022 0.000 0.714 214 K HN 0.096 nan 8.250 nan 0.000 0.440 218 L N 1.242 122.460 121.223 -0.009 0.000 2.012 218 L HA 0.002 4.815 4.340 0.789 0.000 0.210 218 L C 2.095 178.956 176.870 -0.016 0.000 1.073 218 L CA 2.479 57.316 54.840 -0.005 0.000 0.748 218 L CB -0.690 41.371 42.059 0.004 0.000 0.891 218 L HN 0.482 nan 8.230 nan 0.000 0.431 219 L N -1.213 119.985 121.223 -0.042 0.000 2.046 219 L HA -0.253 4.560 4.340 0.789 0.000 0.208 219 L C 2.549 179.400 176.870 -0.031 0.000 1.077 219 L CA 1.402 56.206 54.840 -0.060 0.000 0.747 219 L CB -0.593 41.377 42.059 -0.147 0.000 0.896 219 L HN 0.309 nan 8.230 nan 0.000 0.432 220 L N -0.745 120.462 121.223 -0.026 0.000 2.131 220 L HA -0.204 4.609 4.340 0.789 0.000 0.210 220 L C 2.769 179.636 176.870 -0.005 0.000 1.092 220 L CA 1.128 55.961 54.840 -0.011 0.000 0.759 220 L CB -0.489 41.562 42.059 -0.013 0.000 0.903 220 L HN 0.208 nan 8.230 nan 0.000 0.435 221 R N -0.200 120.297 120.500 -0.005 0.000 2.152 221 R HA -0.103 4.710 4.340 0.789 0.000 0.232 221 R C 2.212 178.515 176.300 0.005 0.000 1.117 221 R CA 1.130 57.230 56.100 -0.001 0.000 0.981 221 R CB -0.491 29.810 30.300 0.001 0.000 0.870 221 R HN 0.429 nan 8.270 nan 0.000 0.451 222 G N 0.090 108.895 108.800 0.008 0.000 2.650 222 G HA2 0.195 4.628 3.960 0.789 0.000 0.214 222 G HA3 0.195 4.628 3.960 0.789 0.000 0.214 222 G C 0.560 175.476 174.900 0.027 0.000 1.136 222 G CA 0.417 45.527 45.100 0.017 0.000 0.789 222 G HN 0.570 nan 8.290 nan 0.000 0.536 223 G N -0.819 107.997 108.800 0.028 0.000 2.829 223 G HA2 0.128 4.561 3.960 0.789 0.000 0.628 223 G HA3 0.128 4.561 3.960 0.789 0.000 0.628 223 G C 0.553 175.491 174.900 0.064 0.000 1.412 223 G CA -0.063 45.065 45.100 0.048 0.000 0.864 223 G HN 1.310 nan 8.290 nan 0.000 0.544 224 S N -1.000 114.754 115.700 0.091 0.000 3.521 224 S HA -0.193 4.751 4.470 0.789 0.000 0.328 224 S C 0.558 175.226 174.600 0.114 0.000 1.165 224 S CA 2.071 60.333 58.200 0.103 0.000 0.941 224 S CB -0.878 62.374 63.200 0.087 0.000 0.951 224 S HN 1.003 nan 8.310 nan 0.000 0.539 225 Q N 0.113 119.970 119.800 0.094 0.000 2.235 225 Q HA 0.666 5.480 4.340 0.789 0.000 0.250 225 Q C -0.239 175.819 176.000 0.097 0.000 0.909 225 Q CA -0.587 55.260 55.803 0.074 0.000 0.910 225 Q CB 1.449 30.203 28.738 0.028 0.000 1.223 225 Q HN 0.390 nan 8.270 nan 0.000 0.432 226 L N 3.728 125.001 121.223 0.083 0.000 2.342 226 L HA 0.536 5.349 4.340 0.789 0.000 0.276 226 L C -1.322 175.558 176.870 0.017 0.000 0.997 226 L CA -0.103 54.787 54.840 0.084 0.000 0.838 226 L CB 0.848 42.973 42.059 0.110 0.000 1.224 226 L HN 0.560 nan 8.230 nan 0.000 0.416 227 I N 4.092 124.684 120.570 0.036 0.000 2.509 227 I HA 0.329 4.972 4.170 0.789 0.000 0.293 227 I C -1.401 174.752 176.117 0.058 0.000 1.020 227 I CA -0.635 60.673 61.300 0.014 0.000 1.088 227 I CB 1.939 39.951 38.000 0.021 0.000 1.267 227 I HN 0.730 nan 8.210 nan 0.000 0.430 228 W N 8.239 129.427 121.300 -0.186 0.000 2.478 228 W HA 0.765 5.894 4.660 0.781 0.000 0.318 228 W C -1.445 175.068 176.519 -0.010 0.000 1.062 228 W CA -0.565 56.722 57.345 -0.096 0.000 1.210 228 W CB 1.055 30.404 29.460 -0.184 0.000 1.325 228 W HN 0.339 nan 8.180 nan 0.000 0.496 229 I N 5.077 125.260 120.570 -0.645 0.000 2.827 229 I HA 0.636 5.279 4.170 0.789 0.000 0.298 229 I C -1.195 174.299 176.117 -1.038 0.000 1.235 229 I CA -0.946 59.958 61.300 -0.661 0.000 1.021 229 I CB 2.052 39.876 38.000 -0.293 0.000 1.259 229 I HN 0.584 nan 8.210 nan 0.000 0.427 230 A N 7.822 130.110 122.820 -0.886 0.000 2.316 230 A HA 0.635 5.429 4.320 0.789 0.000 0.324 230 A C -2.266 175.105 177.584 -0.355 0.000 1.375 230 A CA -1.397 50.278 52.037 -0.603 0.000 0.882 230 A CB 0.137 18.933 19.000 -0.340 0.000 1.152 230 A HN 0.554 nan 8.150 nan 0.000 0.512 231 P HA -0.096 nan 4.420 nan 0.000 0.237 231 P C 1.410 178.645 177.300 -0.108 0.000 1.178 231 P CA 1.339 64.244 63.100 -0.324 0.000 0.766 231 P CB 0.089 31.498 31.700 -0.485 0.000 0.876 232 S N -0.765 114.939 115.700 0.007 0.000 2.447 232 S HA 0.052 4.995 4.470 0.789 0.000 0.233 232 S C 1.841 176.503 174.600 0.103 0.000 1.006 232 S CA 0.899 59.192 58.200 0.156 0.000 0.957 232 S CB -1.640 61.716 63.200 0.260 0.000 0.773 232 S HN 0.288 nan 8.310 nan 0.000 0.507 233 G N 0.044 108.892 108.800 0.079 0.000 2.153 233 G HA2 0.110 4.543 3.960 0.789 0.000 0.252 233 G HA3 0.110 4.543 3.960 0.789 0.000 0.252 233 G C 0.397 175.404 174.900 0.178 0.000 0.994 233 G CA 0.074 45.234 45.100 0.100 0.000 0.698 233 G HN 1.503 nan 8.290 nan 0.000 0.521 234 G N -1.680 107.270 108.800 0.251 0.000 2.548 234 G HA2 0.635 5.068 3.960 0.789 0.000 0.301 234 G HA3 0.635 5.068 3.960 0.789 0.000 0.301 234 G C -0.662 174.423 174.900 0.309 0.000 1.349 234 G CA -0.804 44.477 45.100 0.302 0.000 0.792 234 G HN 0.448 nan 8.290 nan 0.000 0.481 235 R N 0.391 120.970 120.500 0.132 0.000 2.490 235 R HA 0.337 5.150 4.340 0.789 0.000 0.278 235 R C -0.579 175.781 176.300 0.101 0.000 1.069 235 R CA -0.668 55.416 56.100 -0.027 0.000 1.080 235 R CB 0.652 30.874 30.300 -0.131 0.000 1.030 235 R HN 0.460 nan 8.270 nan 0.000 0.491 236 D N 1.824 122.313 120.400 0.147 0.000 2.390 236 D HA 0.055 5.168 4.640 0.789 0.000 0.236 236 D C 0.171 176.562 176.300 0.151 0.000 1.189 236 D CA 0.533 54.632 54.000 0.164 0.000 0.887 236 D CB 0.659 41.585 40.800 0.211 0.000 1.198 236 D HN 0.067 nan 8.370 nan 0.000 0.444 237 R N 0.842 121.324 120.500 -0.030 0.000 2.795 237 R HA 0.467 5.280 4.340 0.789 0.000 0.275 237 R C -2.452 173.464 176.300 -0.640 0.000 0.981 237 R CA -1.913 54.001 56.100 -0.310 0.000 0.917 237 R CB 1.187 31.381 30.300 -0.177 0.000 1.202 237 R HN 0.249 nan 8.270 nan 0.000 0.469 238 P HA 0.009 nan 4.420 nan 0.000 0.272 238 P C -0.404 176.607 177.300 -0.483 0.000 1.223 238 P CA -0.240 62.159 63.100 -1.169 0.000 0.784 238 P CB 0.605 31.523 31.700 -1.303 0.000 0.923 239 D N 2.663 122.898 120.400 -0.276 0.000 2.458 239 D HA -0.005 5.108 4.640 0.789 0.000 0.243 239 D C -1.076 175.147 176.300 -0.128 0.000 1.146 239 D CA -1.479 52.454 54.000 -0.111 0.000 0.877 239 D CB 0.776 41.584 40.800 0.013 0.000 1.176 239 D HN 0.200 nan 8.370 nan 0.000 0.461 240 P HA -0.089 nan 4.420 nan 0.000 0.220 240 P C 1.039 178.306 177.300 -0.055 0.000 1.148 240 P CA 0.644 63.695 63.100 -0.082 0.000 0.803 240 P CB 0.529 32.193 31.700 -0.061 0.000 0.782 241 S N -0.135 115.542 115.700 -0.039 0.000 2.339 241 S HA -0.054 4.889 4.470 0.789 0.000 0.213 241 S C 2.064 176.656 174.600 -0.013 0.000 1.033 241 S CA 1.879 60.067 58.200 -0.020 0.000 0.950 241 S CB -1.123 62.070 63.200 -0.011 0.000 0.893 241 S HN 0.377 nan 8.310 nan 0.000 0.492 242 T N -1.171 113.381 114.554 -0.003 0.000 3.067 242 T HA 0.291 5.114 4.350 0.789 0.000 0.261 242 T C 1.546 176.245 174.700 -0.002 0.000 1.110 242 T CA 1.192 63.301 62.100 0.016 0.000 1.113 242 T CB -0.174 68.729 68.868 0.058 0.000 0.917 242 T HN 0.650 nan 8.240 nan 0.000 0.499 243 G N 0.975 109.742 108.800 -0.055 0.000 2.162 243 G HA2 -0.245 4.188 3.960 0.789 0.000 0.260 243 G HA3 -0.245 4.188 3.960 0.789 0.000 0.260 243 G C -0.221 174.595 174.900 -0.141 0.000 0.976 243 G CA 0.255 45.293 45.100 -0.104 0.000 0.655 243 G HN 0.674 nan 8.290 nan 0.000 0.533 244 E N -0.787 119.354 120.200 -0.099 0.000 2.301 244 E HA 0.464 5.287 4.350 0.789 0.000 0.275 244 E C -0.368 176.066 176.600 -0.278 0.000 1.030 244 E CA -0.795 55.542 56.400 -0.105 0.000 0.852 244 E CB 0.575 30.243 29.700 -0.055 0.000 1.060 244 E HN 0.343 nan 8.360 nan 0.000 0.401 245 W N 2.793 123.881 121.300 -0.354 0.000 2.361 245 W HA 0.367 5.501 4.660 0.789 0.000 0.309 245 W C -0.675 175.559 176.519 -0.476 0.000 1.122 245 W CA -0.158 56.981 57.345 -0.344 0.000 1.208 245 W CB 0.417 29.600 29.460 -0.460 0.000 1.246 245 W HN 0.451 nan 8.180 nan 0.000 0.490 246 Y N 2.076 122.380 120.300 0.007 0.000 2.588 246 Y HA 0.404 5.427 4.550 0.788 0.000 0.343 246 Y C -2.038 173.706 175.900 -0.260 0.000 1.065 246 Y CA -3.056 54.934 58.100 -0.182 0.000 1.038 246 Y CB 1.456 39.896 38.460 -0.034 0.000 1.297 246 Y HN 0.142 nan 8.280 nan 0.000 0.467 247 P HA 0.068 nan 4.420 nan 0.000 0.262 247 P C -0.775 176.677 177.300 0.252 0.000 1.182 247 P CA 0.146 63.228 63.100 -0.030 0.000 0.761 247 P CB 0.418 32.025 31.700 -0.156 0.000 0.795 248 A N 6.132 129.100 122.820 0.246 0.000 2.425 248 A HA 0.354 5.147 4.320 0.789 0.000 0.242 248 A C -2.031 175.706 177.584 0.254 0.000 1.077 248 A CA -0.999 51.167 52.037 0.214 0.000 0.781 248 A CB -1.126 17.980 19.000 0.177 0.000 1.020 248 A HN 0.401 nan 8.150 nan 0.000 0.494 249 P HA 0.189 nan 4.420 nan 0.000 0.269 249 P C -0.606 176.747 177.300 0.088 0.000 1.209 249 P CA 0.104 63.027 63.100 -0.295 0.000 0.776 249 P CB 0.180 31.689 31.700 -0.319 0.000 0.876 250 F N 0.838 120.712 119.950 -0.126 0.000 2.382 250 F HA 0.147 5.148 4.527 0.789 0.000 0.331 250 F C 1.327 177.100 175.800 -0.044 0.000 1.121 250 F CA -0.946 57.044 58.000 -0.015 0.000 1.183 250 F CB -0.039 38.981 39.000 0.034 0.000 1.207 250 F HN 0.258 nan 8.300 nan 0.000 0.555 251 D N 1.737 122.231 120.400 0.158 0.000 2.336 251 D HA 0.264 5.377 4.640 0.789 0.000 0.249 251 D C 0.703 177.057 176.300 0.090 0.000 1.213 251 D CA 0.030 54.080 54.000 0.083 0.000 0.870 251 D CB 1.474 42.303 40.800 0.049 0.000 1.076 251 D HN 0.622 nan 8.370 nan 0.000 0.483 252 A N 3.295 126.169 122.820 0.089 0.000 2.015 252 A HA -0.121 4.673 4.320 0.789 0.000 0.219 252 A C 2.231 179.868 177.584 0.089 0.000 1.163 252 A CA 1.048 53.147 52.037 0.103 0.000 0.646 252 A CB -0.001 19.047 19.000 0.081 0.000 0.806 252 A HN 0.563 nan 8.150 nan 0.000 0.448 253 S N -0.101 115.636 115.700 0.061 0.000 2.371 253 S HA -0.088 4.855 4.470 0.789 0.000 0.224 253 S C 2.286 176.909 174.600 0.039 0.000 1.029 253 S CA 1.330 59.560 58.200 0.050 0.000 0.978 253 S CB -0.215 63.009 63.200 0.040 0.000 0.833 253 S HN 0.645 nan 8.310 nan 0.000 0.466 254 S N 1.178 116.894 115.700 0.028 0.000 2.368 254 S HA -0.067 4.876 4.470 0.789 0.000 0.225 254 S C 2.008 176.604 174.600 -0.005 0.000 1.030 254 S CA 0.990 59.191 58.200 0.001 0.000 0.999 254 S CB -0.372 62.813 63.200 -0.024 0.000 0.844 254 S HN 0.313 nan 8.310 nan 0.000 0.459 255 V N 1.971 121.893 119.914 0.014 0.000 2.295 255 V HA -0.215 4.378 4.120 0.789 0.000 0.246 255 V C 2.248 178.404 176.094 0.102 0.000 1.049 255 V CA 2.214 64.544 62.300 0.049 0.000 1.024 255 V CB -0.733 31.157 31.823 0.112 0.000 0.648 255 V HN 0.477 nan 8.190 nan 0.000 0.447 256 D N -0.160 120.304 120.400 0.107 0.000 2.117 256 D HA -0.120 4.993 4.640 0.789 0.000 0.197 256 D C 1.140 177.446 176.300 0.010 0.000 0.987 256 D CA 0.901 54.944 54.000 0.071 0.000 0.829 256 D CB -0.184 40.661 40.800 0.075 0.000 0.961 256 D HN 0.664 nan 8.370 nan 0.000 0.460 260 R N 1.358 121.799 120.500 -0.098 0.000 2.066 260 R HA 0.074 4.887 4.340 0.789 0.000 0.232 260 R C 1.900 178.249 176.300 0.082 0.000 1.131 260 R CA 1.752 57.853 56.100 0.001 0.000 0.955 260 R CB -0.438 29.878 30.300 0.026 0.000 0.851 260 R HN 0.290 nan 8.270 nan 0.000 0.432 261 L N 0.561 121.798 121.223 0.023 0.000 2.043 261 L HA -0.224 4.589 4.340 0.789 0.000 0.212 261 L C 2.439 179.302 176.870 -0.011 0.000 1.075 261 L CA 1.076 55.928 54.840 0.020 0.000 0.752 261 L CB -0.408 41.650 42.059 -0.002 0.000 0.891 261 L HN 0.334 nan 8.230 nan 0.000 0.432 262 I N -0.483 120.055 120.570 -0.054 0.000 2.315 262 I HA -0.230 4.413 4.170 0.789 0.000 0.248 262 I C 2.551 178.572 176.117 -0.160 0.000 1.117 262 I CA 1.285 62.529 61.300 -0.093 0.000 1.404 262 I CB -0.886 37.057 38.000 -0.095 0.000 1.071 262 I HN 0.416 nan 8.210 nan 0.000 0.419 263 Q N -0.300 119.369 119.800 -0.217 0.000 2.230 263 Q HA -0.095 4.718 4.340 0.789 0.000 0.202 263 Q C 1.223 176.940 176.000 -0.471 0.000 0.963 263 Q CA 1.130 56.702 55.803 -0.385 0.000 0.866 263 Q CB -0.261 28.163 28.738 -0.524 0.000 0.931 263 Q HN 0.624 nan 8.270 nan 0.000 0.452 264 H N -0.766 118.241 119.070 -0.104 0.000 2.488 264 H HA 0.333 5.362 4.556 0.788 0.000 0.294 264 H C 0.615 175.904 175.328 -0.065 0.000 1.088 264 H CA -0.073 55.927 56.048 -0.080 0.000 1.086 264 H CB 0.724 30.443 29.762 -0.071 0.000 1.569 264 H HN 0.050 nan 8.280 nan 0.000 0.548 265 S N 0.120 115.809 115.700 -0.018 0.000 2.548 265 S HA -0.054 4.889 4.470 0.789 0.000 0.215 265 S C 0.697 175.279 174.600 -0.031 0.000 0.976 265 S CA 0.100 58.290 58.200 -0.018 0.000 0.908 265 S CB 0.297 63.476 63.200 -0.034 0.000 0.781 265 S HN 0.468 nan 8.310 nan 0.000 0.519 266 D N 0.718 121.085 120.400 -0.054 0.000 2.981 266 D HA -0.149 4.964 4.640 0.789 0.000 0.223 266 D C -0.937 175.327 176.300 -0.059 0.000 1.151 266 D CA 0.456 54.425 54.000 -0.051 0.000 0.827 266 D CB -1.398 39.388 40.800 -0.022 0.000 1.101 266 D HN 0.226 nan 8.370 nan 0.000 0.426 267 V N 0.422 120.284 119.914 -0.086 0.000 2.733 267 V HA 0.464 5.057 4.120 0.789 0.000 0.306 267 V C -2.122 173.861 176.094 -0.185 0.000 1.084 267 V CA -1.435 60.809 62.300 -0.094 0.000 0.905 267 V CB 2.275 34.072 31.823 -0.044 0.000 1.010 267 V HN -0.095 nan 8.190 nan 0.000 0.424 268 P HA 0.360 nan 4.420 nan 0.000 0.264 268 P C 0.029 177.015 177.300 -0.523 0.000 1.193 268 P CA 0.496 63.280 63.100 -0.528 0.000 0.763 268 P CB 0.571 31.671 31.700 -1.001 0.000 0.810 269 G N 1.553 110.022 108.800 -0.551 0.000 2.680 269 G HA2 0.663 5.096 3.960 0.789 0.000 0.290 269 G HA3 0.663 5.096 3.960 0.789 0.000 0.290 269 G C -1.817 172.655 174.900 -0.712 0.000 1.355 269 G CA -0.512 44.326 45.100 -0.437 0.000 0.903 269 G HN 0.557 nan 8.290 nan 0.000 0.474 270 H N -1.456 117.637 119.070 0.039 0.000 2.996 270 H HA 0.561 5.590 4.556 0.788 0.000 0.368 270 H C -1.250 174.091 175.328 0.021 0.000 1.185 270 H CA -0.584 55.461 56.048 -0.006 0.000 1.160 270 H CB 2.319 32.139 29.762 0.097 0.000 1.820 270 H HN 0.344 nan 8.280 nan 0.000 0.547 271 L N 2.843 124.088 121.223 0.036 0.000 2.325 271 L HA 0.414 5.227 4.340 0.789 0.000 0.281 271 L C -1.263 175.582 176.870 -0.041 0.000 1.004 271 L CA -0.123 54.766 54.840 0.082 0.000 0.823 271 L CB 0.439 42.566 42.059 0.114 0.000 1.236 271 L HN 0.483 nan 8.230 nan 0.000 0.415 272 F N 4.795 124.796 119.950 0.085 0.000 2.469 272 F HA 0.596 5.609 4.527 0.810 0.000 0.332 272 F C -1.919 173.909 175.800 0.046 0.000 1.103 272 F CA -2.060 55.972 58.000 0.054 0.000 0.979 272 F CB 1.657 40.669 39.000 0.020 0.000 1.137 272 F HN 0.314 nan 8.300 nan 0.000 0.463 273 P HA 0.258 nan 4.420 nan 0.000 0.281 273 P C -1.174 176.242 177.300 0.193 0.000 1.252 273 P CA -0.180 63.025 63.100 0.174 0.000 0.778 273 P CB 1.800 33.574 31.700 0.123 0.000 0.895 274 L N 3.300 124.648 121.223 0.207 0.000 2.386 274 L HA 0.776 5.589 4.340 0.789 0.000 0.271 274 L C -1.089 175.950 176.870 0.281 0.000 0.993 274 L CA -0.688 54.303 54.840 0.253 0.000 0.819 274 L CB 2.004 44.252 42.059 0.315 0.000 1.294 274 L HN 0.459 nan 8.230 nan 0.000 0.414 275 A N 4.550 127.545 122.820 0.293 0.000 2.355 275 A HA 0.802 5.595 4.320 0.789 0.000 0.317 275 A C -1.768 176.026 177.584 0.349 0.000 1.094 275 A CA -0.485 51.745 52.037 0.321 0.000 0.764 275 A CB 1.426 20.599 19.000 0.287 0.000 1.230 275 A HN 0.708 nan 8.150 nan 0.000 0.448 276 L N 2.281 123.742 121.223 0.397 0.000 2.386 276 L HA 0.762 5.575 4.340 0.789 0.000 0.271 276 L C -1.438 175.651 176.870 0.365 0.000 0.993 276 L CA -0.511 54.532 54.840 0.340 0.000 0.819 276 L CB 1.725 44.003 42.059 0.365 0.000 1.294 276 L HN 0.692 nan 8.230 nan 0.000 0.414 277 L N 6.128 127.468 121.223 0.194 0.000 2.372 277 L HA 0.517 5.330 4.340 0.789 0.000 0.273 277 L C -0.441 176.414 176.870 -0.026 0.000 0.989 277 L CA -0.260 54.655 54.840 0.124 0.000 0.841 277 L CB 1.068 43.022 42.059 -0.174 0.000 1.225 277 L HN 1.017 nan 8.230 nan 0.000 0.414 278 C N -0.488 118.784 119.300 -0.046 0.000 3.903 278 C HA 0.212 5.145 4.460 0.789 0.000 0.320 278 C C 1.455 176.287 174.990 -0.264 0.000 2.651 278 C CA 0.125 59.026 59.018 -0.196 0.000 1.535 278 C CB -1.616 26.045 27.740 -0.131 0.000 3.119 278 C HN 1.000 nan 8.230 nan 0.000 0.398 279 H N 1.319 120.243 119.070 -0.243 0.000 2.422 279 H HA -0.041 4.988 4.556 0.788 0.000 0.298 279 H C 1.101 176.186 175.328 -0.405 0.000 1.098 279 H CA 2.283 58.105 56.048 -0.378 0.000 1.315 279 H CB -0.563 28.734 29.762 -0.774 0.000 1.382 279 H HN 0.487 nan 8.280 nan 0.000 0.523 280 D N 1.012 120.908 120.400 -0.840 0.000 2.218 280 D HA -0.019 5.094 4.640 0.789 0.000 0.204 280 D C 0.734 176.855 176.300 -0.298 0.000 0.976 280 D CA 1.109 54.800 54.000 -0.515 0.000 0.853 280 D CB 0.015 40.495 40.800 -0.534 0.000 0.939 280 D HN 0.418 nan 8.370 nan 0.000 0.481 284 P HA 0.359 nan 4.420 nan 0.000 0.274 284 P C -2.280 175.110 177.300 0.149 0.000 1.256 284 P CA -0.684 62.498 63.100 0.137 0.000 0.795 284 P CB -0.495 31.294 31.700 0.148 0.000 1.038 297 V N 1.976 121.909 119.914 0.031 0.000 2.777 297 V HA 0.591 5.184 4.120 0.789 0.000 0.306 297 V C -0.911 175.185 176.094 0.003 0.000 1.112 297 V CA -0.630 61.683 62.300 0.021 0.000 0.917 297 V CB 2.207 34.047 31.823 0.029 0.000 1.018 297 V HN 0.163 nan 8.190 nan 0.000 0.426 298 I N 3.253 123.818 120.570 -0.008 0.000 2.582 298 I HA 0.905 5.548 4.170 0.789 0.000 0.292 298 I C -0.151 175.932 176.117 -0.057 0.000 1.066 298 I CA -0.628 60.654 61.300 -0.031 0.000 1.053 298 I CB 2.229 40.227 38.000 -0.004 0.000 1.241 298 I HN 0.739 nan 8.210 nan 0.000 0.421 299 A N 4.736 127.508 122.820 -0.080 0.000 2.572 299 A HA 0.668 5.461 4.320 0.789 0.000 0.295 299 A C -1.535 176.009 177.584 -0.067 0.000 1.072 299 A CA -0.487 51.507 52.037 -0.071 0.000 0.691 299 A CB 1.412 20.365 19.000 -0.078 0.000 1.291 299 A HN 0.625 nan 8.150 nan 0.000 0.404 300 F N 2.829 122.658 119.950 -0.202 0.000 2.438 300 F HA 0.542 5.542 4.527 0.789 0.000 0.356 300 F C 0.258 175.933 175.800 -0.207 0.000 1.099 300 F CA 0.387 58.256 58.000 -0.219 0.000 1.185 300 F CB 0.352 39.229 39.000 -0.205 0.000 1.115 300 F HN 0.658 nan 8.300 nan 0.000 0.526 301 N N 3.085 121.342 118.700 -0.739 0.000 2.745 301 N HA 0.260 5.473 4.740 0.789 0.000 0.256 301 N C -0.837 174.266 175.510 -0.678 0.000 1.268 301 N CA -0.465 52.219 53.050 -0.610 0.000 0.887 301 N CB 1.903 40.149 38.487 -0.401 0.000 1.575 301 N HN 0.841 nan 8.380 nan 0.000 0.496 302 G N 0.135 108.625 108.800 -0.517 0.000 2.594 302 G HA2 0.536 4.969 3.960 0.789 0.000 0.243 302 G HA3 0.536 4.969 3.960 0.789 0.000 0.243 302 G C -0.574 174.104 174.900 -0.371 0.000 1.229 302 G CA 0.068 44.906 45.100 -0.438 0.000 0.843 302 G HN 0.587 nan 8.290 nan 0.000 0.578 303 A N -0.258 122.359 122.820 -0.339 0.000 2.469 303 A HA 0.957 5.750 4.320 0.789 0.000 0.299 303 A C 0.016 177.554 177.584 -0.076 0.000 1.098 303 A CA -0.107 51.787 52.037 -0.238 0.000 0.737 303 A CB 1.976 20.796 19.000 -0.299 0.000 1.312 303 A HN 1.698 nan 8.150 nan 0.000 0.414 304 G N -0.581 108.213 108.800 -0.011 0.000 2.571 304 G HA2 0.652 5.085 3.960 0.789 0.000 0.304 304 G HA3 0.652 5.085 3.960 0.789 0.000 0.304 304 G C -1.868 173.105 174.900 0.122 0.000 1.314 304 G CA -0.409 44.748 45.100 0.094 0.000 0.975 304 G HN 1.203 nan 8.290 nan 0.000 0.485 305 L N 1.063 122.395 121.223 0.182 0.000 2.431 305 L HA 0.874 5.687 4.340 0.789 0.000 0.266 305 L C -0.469 176.576 176.870 0.291 0.000 0.978 305 L CA -0.478 54.500 54.840 0.231 0.000 0.822 305 L CB 2.320 44.497 42.059 0.196 0.000 1.310 305 L HN 0.652 nan 8.230 nan 0.000 0.409 306 S N 2.887 118.784 115.700 0.328 0.000 2.541 306 S HA 0.864 5.807 4.470 0.789 0.000 0.271 306 S C -1.927 172.831 174.600 0.263 0.000 1.133 306 S CA -0.379 58.000 58.200 0.299 0.000 0.876 306 S CB 1.744 65.054 63.200 0.182 0.000 1.105 306 S HN 0.762 nan 8.310 nan 0.000 0.470 307 V N 2.318 122.273 119.914 0.069 0.000 3.001 307 V HA 1.022 5.615 4.120 0.789 0.000 0.314 307 V C -0.351 175.714 176.094 -0.048 0.000 1.099 307 V CA 0.056 62.309 62.300 -0.078 0.000 0.989 307 V CB 1.800 33.295 31.823 -0.548 0.000 1.040 307 V HN 1.344 nan 8.190 nan 0.000 0.434 308 A N 5.230 128.080 122.820 0.049 0.000 2.569 308 A HA 1.006 5.799 4.320 0.789 0.000 0.290 308 A C -3.071 174.623 177.584 0.183 0.000 1.136 308 A CA -1.766 50.318 52.037 0.077 0.000 0.710 308 A CB 1.907 20.946 19.000 0.064 0.000 1.303 308 A HN 0.639 nan 8.150 nan 0.000 0.413 309 P HA 0.135 nan 4.420 nan 0.000 0.269 309 P C -0.481 176.816 177.300 -0.005 0.000 1.217 309 P CA -0.020 63.164 63.100 0.139 0.000 0.783 309 P CB 0.265 32.006 31.700 0.069 0.000 0.898 310 E N 1.364 121.408 120.200 -0.261 0.000 2.418 310 E HA 0.116 4.939 4.350 0.789 0.000 0.261 310 E C -0.344 176.211 176.600 -0.075 0.000 1.070 310 E CA -0.342 55.870 56.400 -0.313 0.000 0.931 310 E CB 0.053 29.470 29.700 -0.472 0.000 0.954 310 E HN 0.132 nan 8.360 nan 0.000 0.439 311 I N 1.705 122.276 120.570 0.001 0.000 2.396 311 I HA 0.013 4.656 4.170 0.789 0.000 0.292 311 I C 0.538 176.765 176.117 0.183 0.000 0.999 311 I CA -0.695 60.654 61.300 0.082 0.000 1.310 311 I CB 1.261 39.292 38.000 0.051 0.000 1.404 311 I HN 0.526 nan 8.210 nan 0.000 0.496 312 S N 5.517 121.304 115.700 0.146 0.000 2.422 312 S HA 0.107 5.050 4.470 0.789 0.000 0.283 312 S C 1.089 175.812 174.600 0.205 0.000 1.163 312 S CA -0.303 57.986 58.200 0.149 0.000 1.054 312 S CB -0.289 62.961 63.200 0.082 0.000 0.967 312 S HN 0.456 nan 8.310 nan 0.000 0.499 313 F N 4.801 124.779 119.950 0.047 0.000 2.171 313 F HA -0.037 4.964 4.527 0.789 0.000 0.300 313 F C 1.933 177.707 175.800 -0.043 0.000 1.090 313 F CA 1.884 59.829 58.000 -0.092 0.000 1.293 313 F CB -0.156 38.609 39.000 -0.393 0.000 1.013 313 F HN 0.745 nan 8.300 nan 0.000 0.486 314 E N 0.063 120.323 120.200 0.099 0.000 2.058 314 E HA -0.263 4.560 4.350 0.789 0.000 0.194 314 E C 2.117 178.690 176.600 -0.045 0.000 0.997 314 E CA 1.798 58.213 56.400 0.025 0.000 0.801 314 E CB -0.263 29.471 29.700 0.058 0.000 0.746 314 E HN 0.565 nan 8.360 nan 0.000 0.450 315 E N 0.173 120.368 120.200 -0.008 0.000 2.110 315 E HA -0.174 4.649 4.350 0.789 0.000 0.193 315 E C 2.072 178.669 176.600 -0.006 0.000 0.988 315 E CA 0.612 57.012 56.400 0.001 0.000 0.804 315 E CB 0.077 29.794 29.700 0.027 0.000 0.745 315 E HN 0.218 nan 8.360 nan 0.000 0.458 316 I N 0.835 121.377 120.570 -0.046 0.000 2.252 316 I HA -0.206 4.437 4.170 0.789 0.000 0.245 316 I C 2.448 178.524 176.117 -0.069 0.000 1.102 316 I CA 1.047 62.331 61.300 -0.027 0.000 1.385 316 I CB -1.208 36.709 38.000 -0.139 0.000 1.064 316 I HN 0.047 nan 8.210 nan 0.000 0.414 317 A N 0.826 123.459 122.820 -0.312 0.000 1.930 317 A HA -0.043 4.750 4.320 0.789 0.000 0.217 317 A C 2.478 180.018 177.584 -0.073 0.000 1.175 317 A CA 1.619 53.498 52.037 -0.264 0.000 0.627 317 A CB -0.608 18.181 19.000 -0.351 0.000 0.815 317 A HN 0.407 nan 8.150 nan 0.000 0.443 318 A N -0.505 122.285 122.820 -0.050 0.000 2.119 318 A HA 0.051 4.844 4.320 0.789 0.000 0.217 318 A C 1.941 179.510 177.584 -0.025 0.000 1.153 318 A CA 1.932 53.955 52.037 -0.024 0.000 0.692 318 A CB -0.720 18.269 19.000 -0.019 0.000 0.799 318 A HN 0.754 nan 8.150 nan 0.000 0.458 319 T N -3.878 110.668 114.554 -0.013 0.000 3.132 319 T HA 0.323 5.146 4.350 0.789 0.000 0.274 319 T C 0.239 174.747 174.700 -0.319 0.000 1.011 319 T CA -0.397 61.630 62.100 -0.122 0.000 0.899 319 T CB -0.174 68.617 68.868 -0.129 0.000 1.089 319 T HN 0.462 nan 8.240 nan 0.000 0.543 320 H N 0.362 119.397 119.070 -0.058 0.000 2.834 320 H HA 0.477 5.507 4.556 0.789 0.000 0.369 320 H C 0.210 175.513 175.328 -0.042 0.000 1.174 320 H CA -0.814 55.204 56.048 -0.050 0.000 1.165 320 H CB 2.461 32.186 29.762 -0.061 0.000 1.820 320 H HN 0.034 nan 8.280 nan 0.000 0.558 321 K N 0.218 120.666 120.400 0.081 0.000 2.308 321 K HA 0.086 4.879 4.320 0.789 0.000 0.197 321 K C 0.490 177.109 176.600 0.032 0.000 1.049 321 K CA 0.452 56.758 56.287 0.031 0.000 0.991 321 K CB 0.524 33.033 32.500 0.016 0.000 0.836 321 K HN 0.554 nan 8.250 nan 0.000 0.500 322 N N -0.676 118.050 118.700 0.043 0.000 2.732 322 N HA 0.175 5.388 4.740 0.789 0.000 0.259 322 N C -2.851 172.674 175.510 0.026 0.000 1.402 322 N CA -1.518 51.549 53.050 0.029 0.000 0.829 322 N CB 1.818 40.320 38.487 0.023 0.000 1.495 322 N HN -0.399 nan 8.380 nan 0.000 0.511 323 P HA -0.173 nan 4.420 nan 0.000 0.214 323 P C 1.257 178.576 177.300 0.033 0.000 1.163 323 P CA 1.638 64.759 63.100 0.036 0.000 0.883 323 P CB 0.198 31.921 31.700 0.040 0.000 0.788 324 E N 0.245 120.461 120.200 0.027 0.000 2.110 324 E HA -0.216 4.608 4.350 0.789 0.000 0.193 324 E C 1.875 178.482 176.600 0.011 0.000 0.988 324 E CA 1.446 57.859 56.400 0.023 0.000 0.804 324 E CB -0.579 29.132 29.700 0.018 0.000 0.745 324 E HN 0.260 nan 8.360 nan 0.000 0.458 325 E N -0.734 119.470 120.200 0.008 0.000 2.208 325 E HA -0.094 4.729 4.350 0.789 0.000 0.193 325 E C 2.012 178.549 176.600 -0.105 0.000 0.988 325 E CA 0.846 57.241 56.400 -0.008 0.000 0.828 325 E CB 0.216 29.950 29.700 0.057 0.000 0.763 325 E HN 0.147 nan 8.360 nan 0.000 0.478 326 V N 1.091 120.949 119.914 -0.092 0.000 2.307 326 V HA -0.250 4.343 4.120 0.789 0.000 0.245 326 V C 2.412 178.447 176.094 -0.099 0.000 1.045 326 V CA 1.919 64.101 62.300 -0.196 0.000 1.024 326 V CB -0.405 31.316 31.823 -0.169 0.000 0.651 326 V HN 0.196 nan 8.190 nan 0.000 0.449 327 R N 0.369 120.890 120.500 0.035 0.000 2.091 327 R HA -0.252 4.562 4.340 0.789 0.000 0.238 327 R C 2.285 178.655 176.300 0.116 0.000 1.136 327 R CA 2.238 58.423 56.100 0.142 0.000 0.959 327 R CB -0.261 30.111 30.300 0.120 0.000 0.856 327 R HN 0.548 nan 8.270 nan 0.000 0.437 328 E N 0.327 120.546 120.200 0.032 0.000 2.107 328 E HA -0.075 4.748 4.350 0.789 0.000 0.191 328 E C 1.680 178.267 176.600 -0.022 0.000 0.982 328 E CA 1.576 57.983 56.400 0.012 0.000 0.809 328 E CB -0.206 29.486 29.700 -0.013 0.000 0.756 328 E HN 0.441 nan 8.360 nan 0.000 0.459 329 A N -0.291 122.457 122.820 -0.120 0.000 1.933 329 A HA -0.162 4.631 4.320 0.789 0.000 0.218 329 A C 2.207 179.753 177.584 -0.062 0.000 1.175 329 A CA 1.521 53.437 52.037 -0.202 0.000 0.628 329 A CB -1.012 17.559 19.000 -0.715 0.000 0.814 329 A HN 0.525 nan 8.150 nan 0.000 0.444 330 Y N 0.574 120.810 120.300 -0.107 0.000 2.163 330 Y HA -0.149 4.873 4.550 0.787 0.000 0.288 330 Y C 2.902 178.862 175.900 0.101 0.000 1.136 330 Y CA 1.659 59.772 58.100 0.020 0.000 1.147 330 Y CB -0.600 37.949 38.460 0.147 0.000 0.987 330 Y HN 0.306 nan 8.280 nan 0.000 0.509 331 S N -0.067 115.689 115.700 0.093 0.000 2.370 331 S HA -0.262 4.681 4.470 0.789 0.000 0.226 331 S C 2.210 176.853 174.600 0.073 0.000 1.033 331 S CA 1.822 60.079 58.200 0.095 0.000 1.011 331 S CB -0.523 62.787 63.200 0.184 0.000 0.852 331 S HN 0.582 nan 8.310 nan 0.000 0.457 332 K N 0.376 120.784 120.400 0.013 0.000 2.148 332 K HA 0.013 4.807 4.320 0.789 0.000 0.204 332 K C 2.104 178.718 176.600 0.023 0.000 1.050 332 K CA 1.106 57.393 56.287 -0.000 0.000 0.942 332 K CB -0.454 32.028 32.500 -0.029 0.000 0.724 332 K HN 0.389 nan 8.250 nan 0.000 0.446 333 A N 1.293 124.097 122.820 -0.028 0.000 1.898 333 A HA -0.092 4.701 4.320 0.789 0.000 0.216 333 A C 2.079 179.631 177.584 -0.054 0.000 1.181 333 A CA 1.108 53.123 52.037 -0.036 0.000 0.620 333 A CB -0.532 18.444 19.000 -0.041 0.000 0.819 333 A HN 0.307 nan 8.150 nan 0.000 0.442 334 L N -2.006 119.157 121.223 -0.099 0.000 2.046 334 L HA -0.166 4.647 4.340 0.789 0.000 0.208 334 L C 2.470 179.383 176.870 0.071 0.000 1.077 334 L CA 1.763 56.611 54.840 0.013 0.000 0.747 334 L CB -0.545 41.559 42.059 0.075 0.000 0.896 334 L HN 0.540 nan 8.230 nan 0.000 0.432 335 F N 1.183 120.993 119.950 -0.234 0.000 2.095 335 F HA -0.282 4.718 4.527 0.789 0.000 0.298 335 F C 2.200 177.813 175.800 -0.312 0.000 1.104 335 F CA 1.864 59.444 58.000 -0.700 0.000 1.232 335 F CB -0.186 38.257 39.000 -0.930 0.000 0.987 335 F HN 0.118 nan 8.300 nan 0.000 0.475 336 D N -0.488 119.831 120.400 -0.135 0.000 2.178 336 D HA -0.171 4.942 4.640 0.789 0.000 0.201 336 D C 2.458 178.662 176.300 -0.161 0.000 0.980 336 D CA 1.376 55.290 54.000 -0.143 0.000 0.842 336 D CB -0.474 40.324 40.800 -0.003 0.000 0.948 336 D HN 0.344 nan 8.370 nan 0.000 0.472 337 S N -0.246 115.391 115.700 -0.105 0.000 2.355 337 S HA -0.098 4.845 4.470 0.789 0.000 0.222 337 S C 2.147 176.714 174.600 -0.055 0.000 1.031 337 S CA 0.790 58.962 58.200 -0.047 0.000 0.993 337 S CB -0.238 62.962 63.200 0.000 0.000 0.859 337 S HN 0.027 nan 8.310 nan 0.000 0.453 338 V N 2.366 122.222 119.914 -0.096 0.000 2.332 338 V HA -0.036 4.557 4.120 0.789 0.000 0.248 338 V C 1.860 177.882 176.094 -0.119 0.000 1.055 338 V CA 1.321 63.587 62.300 -0.056 0.000 1.038 338 V CB -1.480 30.335 31.823 -0.013 0.000 0.651 338 V HN 0.664 nan 8.190 nan 0.000 0.450 342 Y N 2.973 123.292 120.300 0.031 0.000 2.207 342 Y HA -0.157 4.865 4.550 0.786 0.000 0.287 342 Y C 2.004 177.931 175.900 0.044 0.000 1.156 342 Y CA 2.283 60.415 58.100 0.053 0.000 1.182 342 Y CB 0.000 38.495 38.460 0.058 0.000 0.979 342 Y HN 0.220 nan 8.280 nan 0.000 0.521 343 N N -0.189 118.609 118.700 0.163 0.000 2.166 343 N HA -0.172 5.041 4.740 0.789 0.000 0.186 343 N C 1.742 177.237 175.510 -0.026 0.000 1.019 343 N CA 1.651 54.754 53.050 0.088 0.000 0.856 343 N CB -0.115 38.451 38.487 0.132 0.000 0.993 343 N HN 0.322 nan 8.380 nan 0.000 0.426 344 V N 2.015 121.914 119.914 -0.025 0.000 2.295 344 V HA -0.217 4.376 4.120 0.789 0.000 0.246 344 V C 2.544 178.561 176.094 -0.129 0.000 1.049 344 V CA 1.242 63.504 62.300 -0.063 0.000 1.024 344 V CB -0.531 31.272 31.823 -0.035 0.000 0.648 344 V HN 0.295 nan 8.190 nan 0.000 0.447 345 L N -0.089 121.049 121.223 -0.142 0.000 2.083 345 L HA -0.222 4.591 4.340 0.789 0.000 0.209 345 L C 2.601 179.324 176.870 -0.245 0.000 1.083 345 L CA 2.001 56.733 54.840 -0.179 0.000 0.752 345 L CB -0.659 41.296 42.059 -0.172 0.000 0.899 345 L HN 0.343 nan 8.230 nan 0.000 0.433 346 K N -0.146 120.067 120.400 -0.311 0.000 2.057 346 K HA -0.166 4.627 4.320 0.789 0.000 0.207 346 K C 2.011 178.514 176.600 -0.161 0.000 1.049 346 K CA 1.862 57.993 56.287 -0.260 0.000 0.931 346 K CB -0.058 32.304 32.500 -0.230 0.000 0.714 346 K HN 0.174 nan 8.250 nan 0.000 0.440 347 T N 0.739 115.208 114.554 -0.141 0.000 2.788 347 T HA -0.103 4.720 4.350 0.789 0.000 0.268 347 T C 1.818 176.411 174.700 -0.179 0.000 1.044 347 T CA 1.259 63.287 62.100 -0.120 0.000 1.139 347 T CB -0.235 68.578 68.868 -0.092 0.000 0.867 347 T HN 0.428 nan 8.240 nan 0.000 0.454 348 A N 0.614 123.266 122.820 -0.279 0.000 1.898 348 A HA 0.053 4.846 4.320 0.789 0.000 0.216 348 A C 2.135 179.506 177.584 -0.356 0.000 1.181 348 A CA 1.100 52.837 52.037 -0.498 0.000 0.620 348 A CB -0.464 17.985 19.000 -0.918 0.000 0.819 348 A HN 0.500 nan 8.150 nan 0.000 0.442 349 I N -0.608 119.847 120.570 -0.191 0.000 2.956 349 I HA -0.098 4.546 4.170 0.789 0.000 0.233 349 I C 2.804 178.883 176.117 -0.062 0.000 1.054 349 I CA 1.132 62.407 61.300 -0.041 0.000 1.456 349 I CB -0.465 37.520 38.000 -0.026 0.000 1.297 349 I HN 0.393 nan 8.210 nan 0.000 0.448 350 S N 0.959 116.607 115.700 -0.085 0.000 2.447 350 S HA -0.042 4.901 4.470 0.789 0.000 0.233 350 S C 1.930 176.504 174.600 -0.045 0.000 1.006 350 S CA 0.863 59.026 58.200 -0.061 0.000 0.957 350 S CB -0.909 62.260 63.200 -0.052 0.000 0.773 350 S HN 0.521 nan 8.310 nan 0.000 0.507 351 G N 1.149 109.913 108.800 -0.061 0.000 2.744 351 G HA2 0.099 4.532 3.960 0.789 0.000 0.211 351 G HA3 0.099 4.532 3.960 0.789 0.000 0.211 351 G C 0.542 175.412 174.900 -0.049 0.000 1.143 351 G CA 0.037 45.107 45.100 -0.050 0.000 0.788 351 G HN 0.546 nan 8.290 nan 0.000 0.534 352 K N -1.104 119.264 120.400 -0.053 0.000 3.274 352 K HA -0.258 4.535 4.320 0.789 0.000 0.300 352 K C 1.327 177.899 176.600 -0.046 0.000 1.230 352 K CA 1.077 57.344 56.287 -0.032 0.000 0.884 352 K CB -1.221 31.271 32.500 -0.012 0.000 1.242 352 K HN 0.472 nan 8.250 nan 0.000 0.467 353 Q N -0.038 119.706 119.800 -0.093 0.000 2.424 353 Q HA 0.039 4.852 4.340 0.789 0.000 0.204 353 Q C 1.522 177.439 176.000 -0.138 0.000 0.933 353 Q CA 0.624 56.367 55.803 -0.100 0.000 0.929 353 Q CB 0.365 29.039 28.738 -0.108 0.000 1.037 353 Q HN 0.546 nan 8.270 nan 0.000 0.511 354 G N 1.645 110.304 108.800 -0.235 0.000 2.614 354 G HA2 -0.380 4.053 3.960 0.789 0.000 0.303 354 G HA3 -0.380 4.053 3.960 0.789 0.000 0.303 354 G C 0.637 175.285 174.900 -0.421 0.000 1.270 354 G CA 0.464 45.364 45.100 -0.333 0.000 0.988 354 G HN 0.316 nan 8.290 nan 0.000 0.551 355 L N 1.752 122.913 121.223 -0.104 0.000 2.265 355 L HA 0.084 4.897 4.340 0.789 0.000 0.215 355 L C 3.158 179.981 176.870 -0.079 0.000 1.117 355 L CA 1.297 56.103 54.840 -0.057 0.000 0.782 355 L CB -0.849 41.251 42.059 0.067 0.000 0.914 355 L HN 0.717 nan 8.230 nan 0.000 0.441 356 G N -0.054 108.700 108.800 -0.076 0.000 2.498 356 G HA2 -0.184 4.249 3.960 0.789 0.000 0.219 356 G HA3 -0.184 4.249 3.960 0.789 0.000 0.219 356 G C 1.686 176.539 174.900 -0.079 0.000 1.119 356 G CA 0.725 45.789 45.100 -0.060 0.000 0.766 356 G HN 0.478 nan 8.290 nan 0.000 0.552 357 A N 0.293 123.033 122.820 -0.133 0.000 2.119 357 A HA 0.333 5.126 4.320 0.789 0.000 0.217 357 A C 1.739 179.268 177.584 -0.092 0.000 1.153 357 A CA 0.499 52.458 52.037 -0.130 0.000 0.692 357 A CB -0.167 18.709 19.000 -0.208 0.000 0.799 357 A HN 0.252 nan 8.150 nan 0.000 0.458 358 S N 0.497 116.150 115.700 -0.079 0.000 2.558 358 S HA 0.332 5.275 4.470 0.789 0.000 0.287 358 S C 0.640 175.224 174.600 -0.027 0.000 1.321 358 S CA 0.637 58.811 58.200 -0.043 0.000 1.048 358 S CB 0.342 63.528 63.200 -0.024 0.000 0.844 358 S HN 0.796 nan 8.310 nan 0.000 0.512 359 T N -1.663 112.882 114.554 -0.014 0.000 2.831 359 T HA 0.721 5.544 4.350 0.789 0.000 0.287 359 T C 0.968 175.668 174.700 0.000 0.000 1.070 359 T CA -0.381 61.715 62.100 -0.007 0.000 1.010 359 T CB 1.171 70.037 68.868 -0.004 0.000 1.264 359 T HN 0.426 nan 8.240 nan 0.000 0.532 360 A N 0.039 122.860 122.820 0.002 0.000 2.015 360 A HA 0.028 4.821 4.320 0.789 0.000 0.219 360 A C 1.741 179.330 177.584 0.009 0.000 1.163 360 A CA 1.474 53.514 52.037 0.005 0.000 0.646 360 A CB -0.869 18.134 19.000 0.006 0.000 0.806 360 A HN 0.844 nan 8.150 nan 0.000 0.448 361 D N -1.086 119.320 120.400 0.010 0.000 2.305 361 D HA 0.124 5.237 4.640 0.789 0.000 0.206 361 D C -0.170 176.141 176.300 0.018 0.000 0.974 361 D CA 0.734 54.743 54.000 0.015 0.000 0.871 361 D CB 0.540 41.350 40.800 0.016 0.000 0.947 361 D HN 0.159 nan 8.370 nan 0.000 0.516 362 V N 1.000 120.923 119.914 0.015 0.000 2.419 362 V HA 0.182 4.775 4.120 0.789 0.000 0.287 362 V C -0.317 175.788 176.094 0.017 0.000 1.017 362 V CA -0.788 61.525 62.300 0.022 0.000 0.844 362 V CB 1.801 33.638 31.823 0.023 0.000 1.011 362 V HN -0.117 nan 8.190 nan 0.000 0.429 363 S N 6.224 121.939 115.700 0.025 0.000 2.422 363 S HA 0.692 5.636 4.470 0.789 0.000 0.298 363 S C -0.445 174.180 174.600 0.043 0.000 1.118 363 S CA -0.460 57.755 58.200 0.024 0.000 1.083 363 S CB 0.248 63.461 63.200 0.021 0.000 0.971 363 S HN 0.564 nan 8.310 nan 0.000 0.478 364 L N 4.378 125.627 121.223 0.043 0.000 2.357 364 L HA 0.662 5.475 4.340 0.789 0.000 0.273 364 L C 0.321 177.250 176.870 0.098 0.000 1.080 364 L CA -0.531 54.362 54.840 0.089 0.000 0.803 364 L CB 1.718 43.820 42.059 0.073 0.000 1.174 364 L HN 0.815 nan 8.230 nan 0.000 0.443 365 S N 1.295 117.058 115.700 0.104 0.000 2.596 365 S HA 0.496 5.439 4.470 0.789 0.000 0.270 365 S C -1.175 173.352 174.600 -0.121 0.000 1.155 365 S CA -0.984 57.221 58.200 0.008 0.000 0.827 365 S CB 2.125 65.289 63.200 -0.059 0.000 1.130 365 S HN 0.603 nan 8.310 nan 0.000 0.467 366 Q N 1.420 121.066 119.800 -0.257 0.000 2.932 366 Q HA 0.347 5.161 4.340 0.789 0.000 0.248 366 Q C -2.546 173.070 176.000 -0.640 0.000 0.982 366 Q CA -1.466 53.997 55.803 -0.567 0.000 0.730 366 Q CB 1.698 30.325 28.738 -0.186 0.000 1.249 366 Q HN 0.577 nan 8.270 nan 0.000 0.476 367 P HA 0.168 nan 4.420 nan 0.000 0.205 367 P C -0.996 175.863 177.300 -0.735 0.000 1.858 367 P CA -0.097 62.606 63.100 -0.662 0.000 0.998 367 P CB 0.063 31.417 31.700 -0.576 0.000 1.875 368 W N 0.000 121.267 121.300 -0.056 0.000 2.388 368 W HA 0.000 5.127 4.660 0.778 0.000 0.303 368 W CA 0.000 57.282 57.345 -0.106 0.000 1.226 368 W CB 0.000 29.365 29.460 -0.158 0.000 1.126 368 W HN 0.000 nan 8.180 nan 0.000 0.535