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 2h1r_1_A DATA FIRST_RESID 2 DATA SEQUENCE HLLKNPGILD KIIYAAKIKS SDIVLEIGCG TGNLTVKLLP LAKKVITIDI DATA SEQUENCE DSRMISEVKK RCLYEGYNNL EVXXXXAIKT VFPKFDVCTA NIPYKISSPL DATA SEQUENCE IFKLISHRPL FKCAVLMFQK EFAERMLANV GDSNYSRLTI NVKLFCKVTK DATA SEQUENCE VCNVNRSSFN PPPKVDSVIV KLIPKESSFL TNFDEWDNLL RICFSRKRKT DATA SEQUENCE LHAIFKRNAV LNMLEHNYKN WCTLNKQVPV NFPFKKYCLD VLEHLDMCEK DATA SEQUENCE RSINLDENDF LKLLLEFNKK GIHFF 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.432 175.328 0.173 0.000 0.993 2 H CA 0.000 56.062 56.048 0.023 0.000 1.023 2 H CB 0.000 29.782 29.762 0.032 0.000 1.292 3 L N 2.410 123.749 121.223 0.193 0.000 2.289 3 L HA 0.523 4.863 4.340 0.001 0.000 0.285 3 L C -0.092 176.892 176.870 0.190 0.000 1.049 3 L CA -0.724 54.221 54.840 0.175 0.000 0.804 3 L CB 1.666 43.769 42.059 0.074 0.000 1.195 3 L HN 0.644 nan 8.230 nan 0.000 0.428 4 L N 5.196 126.474 121.223 0.092 0.000 2.513 4 L HA 0.115 4.455 4.340 0.001 0.000 0.272 4 L C 0.005 176.781 176.870 -0.156 0.000 1.187 4 L CA 0.753 55.457 54.840 -0.226 0.000 0.895 4 L CB -0.034 41.889 42.059 -0.226 0.000 1.147 4 L HN 0.417 nan 8.230 nan 0.000 0.483 5 K N 4.996 125.276 120.400 -0.199 0.000 2.701 5 K HA 0.381 4.702 4.320 0.001 0.000 0.212 5 K C -1.561 174.956 176.600 -0.137 0.000 1.035 5 K CA -0.216 56.001 56.287 -0.117 0.000 1.048 5 K CB -0.004 32.459 32.500 -0.061 0.000 1.234 5 K HN 0.712 nan 8.250 nan 0.000 0.540 6 N N 4.572 123.190 118.700 -0.137 0.000 2.875 6 N HA 0.231 4.971 4.740 0.001 0.000 0.253 6 N C -2.406 173.051 175.510 -0.089 0.000 1.296 6 N CA -1.016 51.963 53.050 -0.119 0.000 0.816 6 N CB 1.669 40.058 38.487 -0.162 0.000 1.504 6 N HN 0.041 nan 8.380 nan 0.000 0.582 7 P HA -0.059 nan 4.420 nan 0.000 0.216 7 P C 1.276 178.551 177.300 -0.041 0.000 1.153 7 P CA 1.505 64.579 63.100 -0.044 0.000 0.858 7 P CB 0.196 31.878 31.700 -0.031 0.000 0.789 8 G N -0.532 108.242 108.800 -0.044 0.000 2.422 8 G HA2 -0.200 3.761 3.960 0.001 0.000 0.218 8 G HA3 -0.200 3.761 3.960 0.001 0.000 0.218 8 G C 1.371 176.245 174.900 -0.043 0.000 1.140 8 G CA 0.415 45.490 45.100 -0.040 0.000 0.775 8 G HN 0.144 nan 8.290 nan 0.000 0.545 9 I N 1.040 121.575 120.570 -0.059 0.000 2.252 9 I HA -0.042 4.128 4.170 0.001 0.000 0.245 9 I C 2.832 178.923 176.117 -0.044 0.000 1.102 9 I CA 0.621 61.886 61.300 -0.058 0.000 1.385 9 I CB -1.239 36.701 38.000 -0.100 0.000 1.064 9 I HN 0.162 nan 8.210 nan 0.000 0.414 10 L N 0.456 121.648 121.223 -0.051 0.000 2.043 10 L HA -0.263 4.077 4.340 0.001 0.000 0.212 10 L C 2.244 179.106 176.870 -0.013 0.000 1.075 10 L CA 1.507 56.325 54.840 -0.037 0.000 0.752 10 L CB -0.883 41.152 42.059 -0.041 0.000 0.891 10 L HN 0.218 nan 8.230 nan 0.000 0.432 11 D N 0.298 120.693 120.400 -0.009 0.000 2.149 11 D HA -0.161 4.480 4.640 0.001 0.000 0.198 11 D C 2.231 178.556 176.300 0.042 0.000 0.990 11 D CA 1.183 55.191 54.000 0.014 0.000 0.839 11 D CB -0.039 40.761 40.800 0.000 0.000 0.948 11 D HN 0.319 nan 8.370 nan 0.000 0.460 12 K N 0.074 120.487 120.400 0.021 0.000 2.097 12 K HA -0.013 4.307 4.320 0.001 0.000 0.205 12 K C 2.322 178.974 176.600 0.086 0.000 1.050 12 K CA 0.413 56.727 56.287 0.045 0.000 0.938 12 K CB 0.038 32.545 32.500 0.011 0.000 0.718 12 K HN 0.182 nan 8.250 nan 0.000 0.442 13 I N 1.290 121.887 120.570 0.044 0.000 2.127 13 I HA -0.304 3.866 4.170 0.001 0.000 0.241 13 I C 2.199 178.344 176.117 0.046 0.000 1.075 13 I CA 1.007 62.327 61.300 0.034 0.000 1.334 13 I CB -0.242 37.755 38.000 -0.005 0.000 1.040 13 I HN 0.102 nan 8.210 nan 0.000 0.405 14 I N 0.001 120.598 120.570 0.044 0.000 2.226 14 I HA -0.329 3.842 4.170 0.001 0.000 0.245 14 I C 2.554 178.711 176.117 0.067 0.000 1.100 14 I CA 1.858 63.179 61.300 0.036 0.000 1.374 14 I CB -1.333 36.684 38.000 0.029 0.000 1.057 14 I HN 0.285 nan 8.210 nan 0.000 0.413 15 Y N 1.936 122.233 120.300 -0.005 0.000 2.145 15 Y HA -0.228 4.323 4.550 0.001 0.000 0.286 15 Y C 2.611 178.517 175.900 0.011 0.000 1.145 15 Y CA 2.071 60.173 58.100 0.003 0.000 1.148 15 Y CB -0.190 38.273 38.460 0.004 0.000 0.981 15 Y HN 0.121 nan 8.280 nan 0.000 0.507 16 A N 0.333 123.257 122.820 0.174 0.000 1.933 16 A HA -0.122 4.198 4.320 0.001 0.000 0.218 16 A C 2.352 179.941 177.584 0.009 0.000 1.175 16 A CA 1.762 53.856 52.037 0.095 0.000 0.628 16 A CB -1.424 17.650 19.000 0.123 0.000 0.814 16 A HN 0.597 nan 8.150 nan 0.000 0.444 17 A N -1.314 121.509 122.820 0.004 0.000 2.015 17 A HA 0.131 4.451 4.320 0.001 0.000 0.219 17 A C 1.370 178.938 177.584 -0.028 0.000 1.163 17 A CA 1.562 53.597 52.037 -0.003 0.000 0.646 17 A CB -0.417 18.578 19.000 -0.008 0.000 0.806 17 A HN 0.879 nan 8.150 nan 0.000 0.448 18 K N -1.309 119.044 120.400 -0.078 0.000 3.148 18 K HA -0.176 4.145 4.320 0.001 0.000 0.267 18 K C -0.150 176.420 176.600 -0.050 0.000 0.996 18 K CA 1.102 57.332 56.287 -0.096 0.000 0.737 18 K CB -2.871 29.568 32.500 -0.102 0.000 1.308 18 K HN 0.646 nan 8.250 nan 0.000 0.470 19 I N 0.857 121.403 120.570 -0.040 0.000 2.556 19 I HA 0.126 4.297 4.170 0.001 0.000 0.284 19 I C 0.988 177.091 176.117 -0.022 0.000 1.114 19 I CA 0.104 61.390 61.300 -0.023 0.000 1.418 19 I CB 0.699 38.682 38.000 -0.028 0.000 1.394 19 I HN 0.198 nan 8.210 nan 0.000 0.552 20 K N 3.293 123.685 120.400 -0.012 0.000 2.123 20 K HA 0.262 4.583 4.320 0.001 0.000 0.248 20 K C 0.944 177.540 176.600 -0.007 0.000 0.969 20 K CA -0.493 55.788 56.287 -0.010 0.000 0.882 20 K CB 1.421 33.917 32.500 -0.006 0.000 1.080 20 K HN 0.655 nan 8.250 nan 0.000 0.441 21 S N -0.717 114.980 115.700 -0.005 0.000 2.547 21 S HA -0.118 4.352 4.470 0.001 0.000 0.235 21 S C 1.364 175.965 174.600 0.002 0.000 0.980 21 S CA 1.120 59.319 58.200 -0.002 0.000 0.941 21 S CB -0.366 62.835 63.200 0.002 0.000 0.763 21 S HN 0.586 nan 8.310 nan 0.000 0.532 22 S N 0.139 115.840 115.700 0.002 0.000 2.548 22 S HA 0.181 4.651 4.470 0.001 0.000 0.215 22 S C -0.080 174.526 174.600 0.009 0.000 0.976 22 S CA -0.455 57.748 58.200 0.005 0.000 0.908 22 S CB -0.235 62.967 63.200 0.004 0.000 0.781 22 S HN 0.323 nan 8.310 nan 0.000 0.519 23 D N 1.983 122.389 120.400 0.010 0.000 2.308 23 D HA 0.392 5.032 4.640 0.001 0.000 0.251 23 D C -0.255 176.058 176.300 0.023 0.000 1.127 23 D CA -0.200 53.812 54.000 0.021 0.000 0.876 23 D CB 1.039 41.851 40.800 0.021 0.000 1.176 23 D HN 0.285 nan 8.370 nan 0.000 0.446 24 I N 1.936 122.531 120.570 0.042 0.000 2.371 24 I HA 0.100 4.270 4.170 0.001 0.000 0.290 24 I C 0.026 176.179 176.117 0.060 0.000 1.028 24 I CA -0.569 60.760 61.300 0.048 0.000 1.345 24 I CB 1.149 39.194 38.000 0.075 0.000 1.407 24 I HN -0.095 nan 8.210 nan 0.000 0.501 25 V N 7.377 127.289 119.914 -0.003 0.000 2.398 25 V HA 0.274 4.394 4.120 0.001 0.000 0.286 25 V C -0.203 175.798 176.094 -0.155 0.000 1.026 25 V CA -0.696 61.569 62.300 -0.059 0.000 0.868 25 V CB 1.721 33.496 31.823 -0.080 0.000 0.982 25 V HN 0.399 nan 8.190 nan 0.000 0.443 26 L N 5.021 126.047 121.223 -0.328 0.000 2.264 26 L HA 0.512 4.853 4.340 0.001 0.000 0.289 26 L C -0.007 176.572 176.870 -0.484 0.000 1.044 26 L CA 0.408 54.921 54.840 -0.545 0.000 0.807 26 L CB 1.003 42.356 42.059 -1.176 0.000 1.192 26 L HN 0.792 nan 8.230 nan 0.000 0.425 27 E N 5.781 125.771 120.200 -0.350 0.000 2.129 27 E HA 0.380 4.731 4.350 0.001 0.000 0.268 27 E C -1.242 175.194 176.600 -0.273 0.000 0.900 27 E CA -0.551 55.682 56.400 -0.278 0.000 0.755 27 E CB 0.969 30.557 29.700 -0.187 0.000 1.117 27 E HN 0.671 nan 8.360 nan 0.000 0.410 28 I N 3.966 124.369 120.570 -0.279 0.000 2.307 28 I HA 0.379 4.550 4.170 0.001 0.000 0.289 28 I C 0.371 176.400 176.117 -0.147 0.000 1.021 28 I CA -0.295 60.873 61.300 -0.220 0.000 1.224 28 I CB 1.439 39.297 38.000 -0.236 0.000 1.376 28 I HN 0.834 nan 8.210 nan 0.000 0.470 29 G N 4.500 113.236 108.800 -0.106 0.000 2.884 29 G HA2 -0.192 3.768 3.960 0.001 0.000 0.261 29 G HA3 -0.192 3.768 3.960 0.001 0.000 0.261 29 G C 0.332 175.192 174.900 -0.067 0.000 1.025 29 G CA -0.207 44.849 45.100 -0.073 0.000 1.228 29 G HN 0.967 nan 8.290 nan 0.000 0.558 30 C N 1.471 120.735 119.300 -0.059 0.000 2.618 30 C HA 0.611 5.072 4.460 0.001 0.000 0.264 30 C C 2.624 177.592 174.990 -0.035 0.000 1.334 30 C CA 0.550 59.535 59.018 -0.054 0.000 1.731 30 C CB -1.098 26.609 27.740 -0.056 0.000 1.852 30 C HN 2.562 nan 8.230 nan 0.000 0.566 31 G N 2.309 111.094 108.800 -0.024 0.000 2.685 31 G HA2 -0.428 3.532 3.960 0.001 0.000 0.329 31 G HA3 -0.428 3.532 3.960 0.001 0.000 0.329 31 G C 1.010 175.903 174.900 -0.012 0.000 1.271 31 G CA 2.574 47.667 45.100 -0.012 0.000 1.003 31 G HN 1.238 nan 8.290 nan 0.000 0.549 32 T N -1.405 113.142 114.554 -0.011 0.000 3.107 32 T HA 0.461 4.812 4.350 0.001 0.000 0.249 32 T C 2.158 176.853 174.700 -0.009 0.000 1.096 32 T CA 1.393 63.488 62.100 -0.010 0.000 1.012 32 T CB 0.246 69.109 68.868 -0.008 0.000 0.977 32 T HN 2.720 nan 8.240 nan 0.000 0.527 33 G N 1.576 110.367 108.800 -0.016 0.000 2.132 33 G HA2 -0.298 3.662 3.960 0.001 0.000 0.234 33 G HA3 -0.298 3.662 3.960 0.001 0.000 0.234 33 G C 0.781 175.671 174.900 -0.017 0.000 0.989 33 G CA 0.171 45.261 45.100 -0.017 0.000 0.676 33 G HN 0.458 nan 8.290 nan 0.000 0.522 34 N N -0.287 118.401 118.700 -0.020 0.000 2.120 34 N HA -0.023 4.718 4.740 0.001 0.000 0.188 34 N C 2.144 177.634 175.510 -0.034 0.000 1.024 34 N CA 1.560 54.597 53.050 -0.021 0.000 0.852 34 N CB -0.232 38.239 38.487 -0.027 0.000 1.003 34 N HN 0.542 nan 8.380 nan 0.000 0.424 35 L N 0.586 121.782 121.223 -0.046 0.000 2.131 35 L HA 0.022 4.362 4.340 0.001 0.000 0.206 35 L C 1.828 178.653 176.870 -0.076 0.000 1.087 35 L CA 1.457 56.261 54.840 -0.059 0.000 0.767 35 L CB -1.055 40.966 42.059 -0.065 0.000 0.917 35 L HN 0.077 nan 8.230 nan 0.000 0.441 36 T N -0.253 114.256 114.554 -0.076 0.000 2.653 36 T HA -0.241 4.110 4.350 0.001 0.000 0.268 36 T C 1.903 176.522 174.700 -0.135 0.000 1.035 36 T CA 2.254 64.297 62.100 -0.095 0.000 1.154 36 T CB -0.892 67.934 68.868 -0.069 0.000 0.862 36 T HN 0.409 nan 8.240 nan 0.000 0.441 37 V N 0.003 119.858 119.914 -0.099 0.000 2.759 37 V HA -0.020 4.101 4.120 0.001 0.000 0.256 37 V C 1.927 177.902 176.094 -0.199 0.000 1.080 37 V CA 1.366 63.587 62.300 -0.131 0.000 1.101 37 V CB -0.726 31.123 31.823 0.043 0.000 0.698 37 V HN 0.401 nan 8.190 nan 0.000 0.477 38 K N 0.017 120.339 120.400 -0.129 0.000 2.262 38 K HA 0.310 4.630 4.320 0.001 0.000 0.200 38 K C 2.021 178.540 176.600 -0.135 0.000 1.049 38 K CA 0.813 57.038 56.287 -0.105 0.000 0.979 38 K CB -0.072 32.395 32.500 -0.055 0.000 0.773 38 K HN 0.432 nan 8.250 nan 0.000 0.474 39 L N 0.749 121.879 121.223 -0.155 0.000 2.072 39 L HA -0.108 4.232 4.340 0.001 0.000 0.205 39 L C 2.154 178.909 176.870 -0.191 0.000 1.079 39 L CA 0.882 55.635 54.840 -0.145 0.000 0.752 39 L CB -0.377 41.604 42.059 -0.129 0.000 0.906 39 L HN 0.117 nan 8.230 nan 0.000 0.436 40 L N 0.284 121.322 121.223 -0.309 0.000 2.013 40 L HA -0.168 4.172 4.340 0.001 0.000 0.212 40 L C -0.230 176.457 176.870 -0.305 0.000 1.073 40 L CA 1.496 56.109 54.840 -0.377 0.000 0.753 40 L CB -1.747 39.926 42.059 -0.642 0.000 0.890 40 L HN 0.269 nan 8.230 nan 0.000 0.432 41 P HA -0.113 nan 4.420 nan 0.000 0.230 41 P C 1.565 178.841 177.300 -0.038 0.000 1.158 41 P CA 1.258 64.318 63.100 -0.067 0.000 0.769 41 P CB 0.200 31.916 31.700 0.027 0.000 0.807 42 L N -1.306 119.874 121.223 -0.072 0.000 2.221 42 L HA 0.225 4.566 4.340 0.001 0.000 0.202 42 L C 1.525 178.374 176.870 -0.036 0.000 1.074 42 L CA 0.210 55.024 54.840 -0.044 0.000 0.795 42 L CB -0.696 41.335 42.059 -0.047 0.000 0.960 42 L HN -0.153 nan 8.230 nan 0.000 0.458 43 A N -0.009 122.780 122.820 -0.051 0.000 2.279 43 A HA 0.209 4.529 4.320 0.001 0.000 0.303 43 A C 1.140 178.710 177.584 -0.023 0.000 1.108 43 A CA -0.355 51.661 52.037 -0.036 0.000 0.830 43 A CB 0.947 19.917 19.000 -0.049 0.000 1.106 43 A HN 0.168 nan 8.150 nan 0.000 0.493 44 K N 0.430 120.825 120.400 -0.009 0.000 2.009 44 K HA -0.154 4.166 4.320 0.001 0.000 0.210 44 K C 0.491 177.091 176.600 -0.001 0.000 1.049 44 K CA 2.120 58.407 56.287 0.000 0.000 0.929 44 K CB -0.179 32.325 32.500 0.007 0.000 0.714 44 K HN 0.755 nan 8.250 nan 0.000 0.440 45 K N -1.613 118.783 120.400 -0.008 0.000 2.579 45 K HA 0.368 4.688 4.320 0.001 0.000 0.284 45 K C -1.590 174.992 176.600 -0.031 0.000 0.990 45 K CA -1.140 55.138 56.287 -0.014 0.000 0.880 45 K CB 2.142 34.642 32.500 -0.001 0.000 1.488 45 K HN -0.156 nan 8.250 nan 0.000 0.425 46 V N 2.284 122.171 119.914 -0.046 0.000 2.495 46 V HA 0.484 4.604 4.120 0.001 0.000 0.298 46 V C -0.591 175.464 176.094 -0.066 0.000 1.031 46 V CA -0.752 61.506 62.300 -0.071 0.000 0.871 46 V CB 1.399 33.166 31.823 -0.094 0.000 0.988 46 V HN 0.639 nan 8.190 nan 0.000 0.432 47 I N 3.440 123.956 120.570 -0.090 0.000 2.378 47 I HA 0.501 4.671 4.170 0.001 0.000 0.291 47 I C 0.055 176.091 176.117 -0.135 0.000 0.992 47 I CA -0.133 61.113 61.300 -0.090 0.000 1.154 47 I CB 2.091 40.043 38.000 -0.079 0.000 1.315 47 I HN 0.616 nan 8.210 nan 0.000 0.448 48 T N 7.059 121.550 114.554 -0.105 0.000 2.856 48 T HA 0.716 5.066 4.350 0.001 0.000 0.283 48 T C -0.780 173.862 174.700 -0.097 0.000 1.008 48 T CA -0.440 61.588 62.100 -0.119 0.000 0.997 48 T CB 0.885 69.697 68.868 -0.093 0.000 0.992 48 T HN 0.361 nan 8.240 nan 0.000 0.454 49 I N 4.307 124.810 120.570 -0.111 0.000 2.410 49 I HA 0.433 4.604 4.170 0.001 0.000 0.286 49 I C -0.434 175.648 176.117 -0.058 0.000 1.009 49 I CA -0.720 60.539 61.300 -0.069 0.000 1.111 49 I CB 1.622 39.586 38.000 -0.059 0.000 1.262 49 I HN 0.570 nan 8.210 nan 0.000 0.443 50 D N 5.193 125.571 120.400 -0.037 0.000 2.527 50 D HA 0.349 4.989 4.640 0.001 0.000 0.233 50 D C 0.574 176.864 176.300 -0.017 0.000 1.063 50 D CA -0.540 53.442 54.000 -0.030 0.000 0.880 50 D CB 2.961 43.743 40.800 -0.030 0.000 1.457 50 D HN 0.479 nan 8.370 nan 0.000 0.475 51 I N 1.120 121.681 120.570 -0.015 0.000 2.676 51 I HA -0.138 4.032 4.170 0.001 0.000 0.259 51 I C 0.152 176.264 176.117 -0.008 0.000 1.194 51 I CA 0.825 62.120 61.300 -0.009 0.000 1.473 51 I CB 0.291 38.285 38.000 -0.010 0.000 1.096 51 I HN 0.323 nan 8.210 nan 0.000 0.443 52 D N -1.236 119.158 120.400 -0.009 0.000 2.344 52 D HA 0.099 4.740 4.640 0.001 0.000 0.239 52 D C 0.755 177.050 176.300 -0.007 0.000 1.064 52 D CA -0.086 53.909 54.000 -0.007 0.000 0.829 52 D CB 1.696 42.491 40.800 -0.007 0.000 1.129 52 D HN -0.153 nan 8.370 nan 0.000 0.506 53 S N 3.098 118.795 115.700 -0.005 0.000 2.447 53 S HA -0.060 4.411 4.470 0.001 0.000 0.233 53 S C 1.599 176.197 174.600 -0.004 0.000 1.006 53 S CA 0.863 59.060 58.200 -0.004 0.000 0.957 53 S CB -0.025 63.173 63.200 -0.002 0.000 0.773 53 S HN 0.484 nan 8.310 nan 0.000 0.507 54 R N 0.075 120.572 120.500 -0.005 0.000 2.140 54 R HA 0.194 4.534 4.340 0.001 0.000 0.213 54 R C 2.168 178.464 176.300 -0.006 0.000 1.059 54 R CA 0.788 56.885 56.100 -0.005 0.000 1.000 54 R CB -0.352 29.945 30.300 -0.005 0.000 0.910 54 R HN 0.476 nan 8.270 nan 0.000 0.455 55 M N 0.454 120.049 119.600 -0.007 0.000 2.200 55 M HA -0.050 4.431 4.480 0.001 0.000 0.265 55 M C 2.076 178.371 176.300 -0.008 0.000 1.066 55 M CA 1.106 56.401 55.300 -0.008 0.000 1.127 55 M CB -0.127 32.468 32.600 -0.009 0.000 1.379 55 M HN -0.003 nan 8.290 nan 0.000 0.420 56 I N 0.643 121.208 120.570 -0.009 0.000 2.151 56 I HA -0.294 3.877 4.170 0.001 0.000 0.243 56 I C 2.764 178.879 176.117 -0.003 0.000 1.080 56 I CA 2.191 63.486 61.300 -0.008 0.000 1.339 56 I CB -1.370 36.624 38.000 -0.008 0.000 1.039 56 I HN 0.381 nan 8.210 nan 0.000 0.409 57 S N 0.107 115.806 115.700 -0.002 0.000 2.423 57 S HA -0.149 4.322 4.470 0.001 0.000 0.231 57 S C 1.762 176.363 174.600 0.001 0.000 1.014 57 S CA 0.871 59.072 58.200 0.001 0.000 0.965 57 S CB -0.192 63.008 63.200 0.000 0.000 0.785 57 S HN 0.373 nan 8.310 nan 0.000 0.495 58 E N 1.120 121.318 120.200 -0.003 0.000 2.072 58 E HA -0.003 4.347 4.350 0.001 0.000 0.190 58 E C 2.329 178.930 176.600 0.002 0.000 0.982 58 E CA 1.040 57.437 56.400 -0.006 0.000 0.803 58 E CB -0.608 29.084 29.700 -0.012 0.000 0.755 58 E HN 0.486 nan 8.360 nan 0.000 0.453 59 V N 1.886 121.802 119.914 0.003 0.000 2.307 59 V HA -0.215 3.905 4.120 0.001 0.000 0.245 59 V C 2.489 178.599 176.094 0.027 0.000 1.045 59 V CA 1.418 63.724 62.300 0.011 0.000 1.024 59 V CB -0.402 31.420 31.823 -0.001 0.000 0.651 59 V HN 0.161 nan 8.190 nan 0.000 0.449 60 K N 0.444 120.857 120.400 0.022 0.000 2.034 60 K HA -0.254 4.066 4.320 0.001 0.000 0.214 60 K C 2.245 178.874 176.600 0.049 0.000 1.051 60 K CA 1.929 58.236 56.287 0.032 0.000 0.931 60 K CB -0.344 32.168 32.500 0.021 0.000 0.715 60 K HN 0.435 nan 8.250 nan 0.000 0.446 61 K N 0.155 120.578 120.400 0.039 0.000 2.063 61 K HA -0.182 4.139 4.320 0.001 0.000 0.208 61 K C 2.309 178.958 176.600 0.082 0.000 1.048 61 K CA 1.390 57.706 56.287 0.049 0.000 0.928 61 K CB -0.174 32.336 32.500 0.017 0.000 0.713 61 K HN 0.123 nan 8.250 nan 0.000 0.442 62 R N 0.712 121.251 120.500 0.064 0.000 2.073 62 R HA -0.165 4.176 4.340 0.001 0.000 0.234 62 R C 2.235 178.638 176.300 0.172 0.000 1.134 62 R CA 1.964 58.121 56.100 0.095 0.000 0.952 62 R CB -0.432 29.904 30.300 0.058 0.000 0.850 62 R HN 0.263 nan 8.270 nan 0.000 0.433 63 C N 0.641 120.033 119.300 0.154 0.000 2.429 63 C HA -0.035 4.425 4.460 0.001 0.000 0.277 63 C C 2.675 177.781 174.990 0.194 0.000 1.262 63 C CA 0.416 59.573 59.018 0.232 0.000 1.733 63 C CB -0.978 26.866 27.740 0.174 0.000 2.010 63 C HN 0.514 nan 8.230 nan 0.000 0.483 64 L N -0.451 120.850 121.223 0.130 0.000 1.990 64 L HA -0.238 4.103 4.340 0.001 0.000 0.213 64 L C 2.551 179.453 176.870 0.053 0.000 1.072 64 L CA 2.063 56.951 54.840 0.079 0.000 0.755 64 L CB -0.856 41.247 42.059 0.074 0.000 0.889 64 L HN 0.369 nan 8.230 nan 0.000 0.432 65 Y N 1.096 121.388 120.300 -0.014 0.000 2.193 65 Y HA -0.286 4.264 4.550 0.001 0.000 0.285 65 Y C 2.272 178.128 175.900 -0.073 0.000 1.166 65 Y CA 1.834 59.914 58.100 -0.033 0.000 1.181 65 Y CB -0.104 38.348 38.460 -0.013 0.000 0.976 65 Y HN 0.249 nan 8.280 nan 0.000 0.520 66 E N -0.966 119.221 120.200 -0.021 0.000 2.502 66 E HA 0.148 4.498 4.350 0.001 0.000 0.194 66 E C 1.241 177.511 176.600 -0.550 0.000 1.062 66 E CA 0.486 56.758 56.400 -0.213 0.000 0.867 66 E CB -0.035 29.665 29.700 -0.001 0.000 0.888 66 E HN 0.612 nan 8.360 nan 0.000 0.510 67 G N 1.017 109.558 108.800 -0.430 0.000 2.134 67 G HA2 -0.247 3.714 3.960 0.001 0.000 0.209 67 G HA3 -0.247 3.714 3.960 0.001 0.000 0.209 67 G C -0.545 174.113 174.900 -0.404 0.000 0.993 67 G CA -0.444 44.406 45.100 -0.417 0.000 0.669 67 G HN 0.185 nan 8.290 nan 0.000 0.519 68 Y N 0.671 120.964 120.300 -0.011 0.000 2.353 68 Y HA 0.539 5.089 4.550 0.001 0.000 0.340 68 Y C 0.954 176.852 175.900 -0.003 0.000 0.972 68 Y CA -1.530 56.566 58.100 -0.006 0.000 1.157 68 Y CB 1.182 39.641 38.460 -0.002 0.000 1.157 68 Y HN 0.040 nan 8.280 nan 0.000 0.495 69 N N 1.985 120.762 118.700 0.129 0.000 2.205 69 N HA -0.054 4.687 4.740 0.001 0.000 0.201 69 N C 0.097 175.648 175.510 0.067 0.000 1.128 69 N CA 0.149 53.244 53.050 0.074 0.000 0.867 69 N CB 0.284 38.794 38.487 0.038 0.000 0.996 69 N HN 0.670 nan 8.380 nan 0.000 0.503 70 N N 0.829 119.580 118.700 0.084 0.000 2.376 70 N HA 0.041 4.782 4.740 0.001 0.000 0.249 70 N C -0.209 175.314 175.510 0.021 0.000 1.140 70 N CA -0.251 52.826 53.050 0.045 0.000 0.870 70 N CB 0.073 38.583 38.487 0.039 0.000 1.124 70 N HN 0.063 nan 8.380 nan 0.000 0.505 71 L N 0.164 121.404 121.223 0.028 0.000 2.307 71 L HA 0.497 4.838 4.340 0.001 0.000 0.284 71 L C -0.359 176.513 176.870 0.004 0.000 1.023 71 L CA -0.354 54.489 54.840 0.006 0.000 0.810 71 L CB 1.466 43.533 42.059 0.013 0.000 1.231 71 L HN 0.136 nan 8.230 nan 0.000 0.423 72 E N 3.284 123.478 120.200 -0.010 0.000 2.238 72 E HA 0.684 5.035 4.350 0.001 0.000 0.267 72 E C -1.619 174.970 176.600 -0.017 0.000 0.887 72 E CA -0.738 55.657 56.400 -0.007 0.000 0.769 72 E CB 2.136 31.833 29.700 -0.005 0.000 1.187 72 E HN 0.515 nan 8.360 nan 0.000 0.416 79 I N 1.500 122.050 120.570 -0.032 0.000 2.480 79 I HA 0.028 4.198 4.170 0.001 0.000 0.251 79 I C 2.948 178.994 176.117 -0.117 0.000 1.124 79 I CA 2.036 63.273 61.300 -0.104 0.000 1.444 79 I CB -1.483 36.476 38.000 -0.068 0.000 1.098 79 I HN 0.575 nan 8.210 nan 0.000 0.428 80 K N 0.790 121.154 120.400 -0.061 0.000 1.984 80 K HA -0.067 4.253 4.320 0.001 0.000 0.209 80 K C 1.276 177.851 176.600 -0.042 0.000 1.046 80 K CA 1.304 57.565 56.287 -0.044 0.000 0.934 80 K CB -1.740 30.749 32.500 -0.019 0.000 0.717 80 K HN 0.371 nan 8.250 nan 0.000 0.438 81 T N 1.548 116.099 114.554 -0.006 0.000 2.866 81 T HA 0.210 4.561 4.350 0.001 0.000 0.293 81 T C 0.238 174.950 174.700 0.021 0.000 1.005 81 T CA 0.156 62.281 62.100 0.042 0.000 1.162 81 T CB 0.666 69.607 68.868 0.120 0.000 0.968 81 T HN 0.333 nan 8.240 nan 0.000 0.530 82 V N 6.002 125.946 119.914 0.050 0.000 2.529 82 V HA 0.180 4.301 4.120 0.001 0.000 0.292 82 V C -0.252 175.995 176.094 0.254 0.000 1.028 82 V CA -0.388 61.955 62.300 0.071 0.000 1.074 82 V CB -0.483 31.382 31.823 0.070 0.000 0.958 82 V HN 0.595 nan 8.190 nan 0.000 0.481 83 F N 8.852 128.872 119.950 0.116 0.000 2.456 83 F HA 0.442 4.969 4.527 0.001 0.000 0.358 83 F C -0.979 174.962 175.800 0.235 0.000 1.095 83 F CA -2.788 55.302 58.000 0.150 0.000 1.216 83 F CB -0.066 39.052 39.000 0.196 0.000 1.125 83 F HN 0.468 nan 8.300 nan 0.000 0.549 84 P HA 0.196 nan 4.420 nan 0.000 0.274 84 P C -0.661 176.893 177.300 0.423 0.000 1.260 84 P CA -0.523 62.751 63.100 0.290 0.000 0.793 84 P CB 0.317 32.119 31.700 0.171 0.000 1.048 85 K N 0.962 121.520 120.400 0.263 0.000 2.412 85 K HA 0.418 4.738 4.320 0.001 0.000 0.281 85 K C -0.023 176.719 176.600 0.236 0.000 1.027 85 K CA 0.044 56.450 56.287 0.198 0.000 0.989 85 K CB -0.838 31.707 32.500 0.075 0.000 0.935 85 K HN 0.614 nan 8.250 nan 0.000 0.475 86 F N -1.300 118.722 119.950 0.120 0.000 2.645 86 F HA 0.548 5.075 4.527 0.000 0.000 0.310 86 F C 0.017 175.858 175.800 0.069 0.000 1.102 86 F CA -1.328 56.683 58.000 0.018 0.000 0.952 86 F CB 1.602 40.531 39.000 -0.119 0.000 1.326 86 F HN 0.433 nan 8.300 nan 0.000 0.456 87 D N 0.675 121.183 120.400 0.179 0.000 2.323 87 D HA 0.174 4.815 4.640 0.001 0.000 0.218 87 D C -0.191 176.262 176.300 0.255 0.000 0.973 87 D CA 1.198 55.275 54.000 0.128 0.000 0.890 87 D CB 1.395 42.246 40.800 0.085 0.000 1.011 87 D HN 0.211 nan 8.370 nan 0.000 0.499 88 V N 0.973 121.068 119.914 0.301 0.000 2.638 88 V HA 0.258 4.378 4.120 0.001 0.000 0.306 88 V C -0.569 175.557 176.094 0.052 0.000 1.052 88 V CA -0.979 61.436 62.300 0.191 0.000 0.885 88 V CB 2.654 34.522 31.823 0.074 0.000 0.999 88 V HN 0.162 nan 8.190 nan 0.000 0.424 89 C N 3.774 123.005 119.300 -0.115 0.000 2.382 89 C HA 0.856 5.317 4.460 0.001 0.000 0.327 89 C C 0.301 175.122 174.990 -0.281 0.000 1.250 89 C CA 0.055 58.804 59.018 -0.448 0.000 1.707 89 C CB 1.018 28.329 27.740 -0.715 0.000 2.272 89 C HN 1.029 nan 8.230 nan 0.000 0.506 90 T N 3.269 117.643 114.554 -0.299 0.000 2.893 90 T HA 0.806 5.156 4.350 0.001 0.000 0.293 90 T C -0.867 173.684 174.700 -0.248 0.000 1.027 90 T CA -0.045 61.926 62.100 -0.214 0.000 0.988 90 T CB 1.281 70.060 68.868 -0.149 0.000 1.043 90 T HN 1.463 nan 8.240 nan 0.000 0.461 91 A N 3.663 126.350 122.820 -0.222 0.000 2.574 91 A HA 0.705 5.026 4.320 0.001 0.000 0.297 91 A C -1.219 176.239 177.584 -0.211 0.000 1.062 91 A CA -0.848 51.052 52.037 -0.228 0.000 0.686 91 A CB 1.647 20.489 19.000 -0.262 0.000 1.285 91 A HN 0.687 nan 8.150 nan 0.000 0.403 92 N N 1.877 120.482 118.700 -0.159 0.000 2.469 92 N HA 0.449 5.189 4.740 0.001 0.000 0.253 92 N C -0.980 174.443 175.510 -0.144 0.000 0.970 92 N CA -0.458 52.515 53.050 -0.129 0.000 0.940 92 N CB 0.397 38.867 38.487 -0.028 0.000 1.128 92 N HN 0.457 nan 8.380 nan 0.000 0.503 93 I N 4.474 124.913 120.570 -0.218 0.000 2.315 93 I HA 0.364 4.535 4.170 0.001 0.000 0.291 93 I C -1.928 174.157 176.117 -0.053 0.000 1.006 93 I CA -2.495 58.708 61.300 -0.162 0.000 1.265 93 I CB 0.700 38.552 38.000 -0.248 0.000 1.387 93 I HN 0.333 nan 8.210 nan 0.000 0.475 94 P HA -0.028 nan 4.420 nan 0.000 0.264 94 P C 0.672 177.995 177.300 0.038 0.000 1.193 94 P CA 0.067 63.171 63.100 0.006 0.000 0.763 94 P CB 0.502 32.196 31.700 -0.011 0.000 0.810 95 Y N 4.492 124.755 120.300 -0.061 0.000 2.151 95 Y HA -0.347 4.204 4.550 0.001 0.000 0.284 95 Y C 2.460 178.300 175.900 -0.100 0.000 1.166 95 Y CA 3.083 61.139 58.100 -0.073 0.000 1.163 95 Y CB -0.995 37.443 38.460 -0.038 0.000 0.974 95 Y HN 0.330 nan 8.280 nan 0.000 0.511 96 K N 1.180 121.508 120.400 -0.120 0.000 2.209 96 K HA -0.027 4.293 4.320 0.001 0.000 0.204 96 K C 1.571 178.057 176.600 -0.190 0.000 1.048 96 K CA 1.855 58.032 56.287 -0.183 0.000 0.940 96 K CB -1.584 30.879 32.500 -0.062 0.000 0.729 96 K HN 0.776 nan 8.250 nan 0.000 0.451 97 I N -3.129 117.350 120.570 -0.152 0.000 3.889 97 I HA 0.291 4.461 4.170 0.001 0.000 0.332 97 I C 1.479 177.501 176.117 -0.158 0.000 1.493 97 I CA -0.206 61.019 61.300 -0.126 0.000 1.158 97 I CB 0.819 38.780 38.000 -0.065 0.000 1.117 97 I HN -0.035 nan 8.210 nan 0.000 0.411 98 S N 1.112 116.616 115.700 -0.327 0.000 2.348 98 S HA -0.198 4.272 4.470 0.001 0.000 0.221 98 S C 2.073 176.414 174.600 -0.433 0.000 1.033 98 S CA 1.990 59.880 58.200 -0.518 0.000 1.010 98 S CB -0.262 62.124 63.200 -1.357 0.000 0.891 98 S HN 0.690 nan 8.310 nan 0.000 0.442 99 S N 1.794 117.293 115.700 -0.335 0.000 2.356 99 S HA -0.028 4.442 4.470 0.001 0.000 0.223 99 S C -0.881 173.733 174.600 0.023 0.000 1.032 99 S CA 1.177 59.390 58.200 0.023 0.000 1.005 99 S CB -1.211 62.037 63.200 0.080 0.000 0.867 99 S HN 0.263 nan 8.310 nan 0.000 0.449 100 P HA -0.069 nan 4.420 nan 0.000 0.216 100 P C 1.626 178.931 177.300 0.007 0.000 1.150 100 P CA 0.733 63.824 63.100 -0.015 0.000 0.837 100 P CB -0.148 31.527 31.700 -0.041 0.000 0.786 101 L N -0.944 120.297 121.223 0.029 0.000 2.017 101 L HA -0.155 4.186 4.340 0.001 0.000 0.208 101 L C 2.105 179.064 176.870 0.148 0.000 1.073 101 L CA 1.925 56.821 54.840 0.094 0.000 0.745 101 L CB -1.181 40.959 42.059 0.137 0.000 0.894 101 L HN -0.164 nan 8.230 nan 0.000 0.432 102 I N -0.087 120.593 120.570 0.183 0.000 2.151 102 I HA -0.328 3.842 4.170 0.001 0.000 0.243 102 I C 3.026 179.208 176.117 0.109 0.000 1.080 102 I CA 2.276 63.697 61.300 0.202 0.000 1.339 102 I CB -1.897 36.240 38.000 0.229 0.000 1.039 102 I HN 0.371 nan 8.210 nan 0.000 0.409 103 F N 1.074 121.058 119.950 0.057 0.000 2.171 103 F HA -0.226 4.301 4.527 0.001 0.000 0.300 103 F C 2.686 178.441 175.800 -0.074 0.000 1.090 103 F CA 2.150 60.128 58.000 -0.037 0.000 1.293 103 F CB -1.027 37.980 39.000 0.011 0.000 1.013 103 F HN 0.126 nan 8.300 nan 0.000 0.486 104 K N 0.053 120.442 120.400 -0.018 0.000 2.026 104 K HA -0.111 4.209 4.320 0.001 0.000 0.208 104 K C 2.173 178.826 176.600 0.088 0.000 1.048 104 K CA 1.594 57.862 56.287 -0.031 0.000 0.929 104 K CB -0.484 31.946 32.500 -0.118 0.000 0.713 104 K HN 0.574 nan 8.250 nan 0.000 0.439 105 L N 0.690 122.022 121.223 0.181 0.000 2.046 105 L HA -0.193 4.148 4.340 0.001 0.000 0.208 105 L C 2.362 179.443 176.870 0.352 0.000 1.077 105 L CA 1.124 56.175 54.840 0.352 0.000 0.747 105 L CB -0.384 41.891 42.059 0.360 0.000 0.896 105 L HN 0.229 nan 8.230 nan 0.000 0.432 106 I N -0.222 120.406 120.570 0.097 0.000 2.264 106 I HA -0.298 3.872 4.170 0.001 0.000 0.248 106 I C 2.568 178.584 176.117 -0.168 0.000 1.111 106 I CA 1.757 62.962 61.300 -0.159 0.000 1.382 106 I CB -0.252 37.344 38.000 -0.673 0.000 1.060 106 I HN 0.342 nan 8.210 nan 0.000 0.418 107 S N -1.377 114.223 115.700 -0.166 0.000 2.528 107 S HA -0.076 4.395 4.470 0.001 0.000 0.219 107 S C 0.874 175.491 174.600 0.028 0.000 0.985 107 S CA -0.205 57.919 58.200 -0.128 0.000 0.914 107 S CB -0.651 62.445 63.200 -0.173 0.000 0.776 107 S HN 0.499 nan 8.310 nan 0.000 0.526 108 H N 2.673 121.776 119.070 0.054 0.000 2.928 108 H HA 0.412 4.969 4.556 0.001 0.000 0.338 108 H C 0.057 175.397 175.328 0.020 0.000 1.047 108 H CA 0.360 56.472 56.048 0.107 0.000 1.435 108 H CB 0.367 30.309 29.762 0.301 0.000 1.428 108 H HN 0.058 nan 8.280 nan 0.000 0.590 109 R N 5.308 125.419 120.500 -0.649 0.000 2.686 109 R HA 0.311 4.651 4.340 0.001 0.000 0.283 109 R C -2.439 173.498 176.300 -0.605 0.000 0.978 109 R CA -2.050 53.755 56.100 -0.492 0.000 0.897 109 R CB 1.266 31.419 30.300 -0.245 0.000 1.192 109 R HN 0.686 nan 8.270 nan 0.000 0.457 110 P HA 0.192 nan 4.420 nan 0.000 0.274 110 P C -0.279 176.864 177.300 -0.262 0.000 1.256 110 P CA -0.676 62.264 63.100 -0.266 0.000 0.795 110 P CB 0.634 32.230 31.700 -0.173 0.000 1.038 111 L N 0.821 121.856 121.223 -0.313 0.000 2.483 111 L HA 0.123 4.463 4.340 0.001 0.000 0.276 111 L C 0.729 177.427 176.870 -0.285 0.000 1.213 111 L CA 0.420 55.001 54.840 -0.431 0.000 0.843 111 L CB -1.108 40.587 42.059 -0.605 0.000 1.107 111 L HN 0.340 nan 8.230 nan 0.000 0.487 112 F N 0.020 119.834 119.950 -0.227 0.000 2.457 112 F HA 0.584 5.111 4.527 0.000 0.000 0.330 112 F C 0.996 176.741 175.800 -0.091 0.000 1.069 112 F CA -0.942 56.919 58.000 -0.233 0.000 1.009 112 F CB 0.664 39.434 39.000 -0.384 0.000 1.276 112 F HN 0.331 nan 8.300 nan 0.000 0.492 113 K N -0.011 120.506 120.400 0.196 0.000 2.098 113 K HA 0.175 4.496 4.320 0.001 0.000 0.203 113 K C -0.146 176.572 176.600 0.198 0.000 1.051 113 K CA 1.322 57.671 56.287 0.103 0.000 0.957 113 K CB 0.098 32.653 32.500 0.092 0.000 0.738 113 K HN 0.786 nan 8.250 nan 0.000 0.447 114 C N -1.737 117.811 119.300 0.412 0.000 3.307 114 C HA 0.775 5.235 4.460 0.001 0.000 0.333 114 C C -1.814 173.402 174.990 0.377 0.000 1.291 114 C CA -0.988 58.266 59.018 0.393 0.000 1.273 114 C CB 1.237 29.093 27.740 0.194 0.000 1.580 114 C HN 0.246 nan 8.230 nan 0.000 0.481 115 A N 1.951 124.952 122.820 0.302 0.000 2.398 115 A HA 0.808 5.129 4.320 0.001 0.000 0.301 115 A C -1.268 176.371 177.584 0.092 0.000 1.041 115 A CA -0.427 51.669 52.037 0.098 0.000 0.711 115 A CB 1.559 20.579 19.000 0.033 0.000 1.240 115 A HN 1.716 nan 8.150 nan 0.000 0.420 116 V N 3.592 123.514 119.914 0.014 0.000 2.350 116 V HA 0.483 4.603 4.120 0.001 0.000 0.285 116 V C -0.520 175.548 176.094 -0.044 0.000 1.014 116 V CA -0.134 62.178 62.300 0.020 0.000 0.831 116 V CB 0.740 32.571 31.823 0.014 0.000 1.000 116 V HN 0.727 nan 8.190 nan 0.000 0.433 117 L N 5.239 126.444 121.223 -0.030 0.000 2.385 117 L HA 0.655 4.996 4.340 0.001 0.000 0.273 117 L C -0.396 176.327 176.870 -0.245 0.000 0.990 117 L CA -0.484 54.230 54.840 -0.209 0.000 0.821 117 L CB 2.156 44.079 42.059 -0.226 0.000 1.279 117 L HN 0.614 nan 8.230 nan 0.000 0.412 118 M N 3.329 122.727 119.600 -0.336 0.000 2.180 118 M HA 0.577 5.058 4.480 0.001 0.000 0.350 118 M C -1.726 174.376 176.300 -0.330 0.000 1.125 118 M CA -0.039 55.154 55.300 -0.178 0.000 1.031 118 M CB 0.836 33.419 32.600 -0.029 0.000 1.623 118 M HN 0.364 nan 8.290 nan 0.000 0.451 119 F N 1.732 121.765 119.950 0.137 0.000 2.577 119 F HA 0.408 4.936 4.527 0.000 0.000 0.318 119 F C 0.152 176.040 175.800 0.146 0.000 1.065 119 F CA -0.629 57.463 58.000 0.153 0.000 0.929 119 F CB 1.673 40.848 39.000 0.291 0.000 1.237 119 F HN 0.515 nan 8.300 nan 0.000 0.468 120 Q N 2.326 122.329 119.800 0.337 0.000 2.333 120 Q HA -0.058 4.283 4.340 0.001 0.000 0.299 120 Q C 1.459 177.589 176.000 0.215 0.000 1.067 120 Q CA 0.273 56.173 55.803 0.161 0.000 0.943 120 Q CB 0.818 29.542 28.738 -0.023 0.000 1.233 120 Q HN 0.736 nan 8.270 nan 0.000 0.401 121 K N 2.755 123.225 120.400 0.117 0.000 2.074 121 K HA -0.270 4.050 4.320 0.001 0.000 0.209 121 K C 1.079 177.754 176.600 0.125 0.000 1.048 121 K CA 2.170 58.531 56.287 0.122 0.000 0.926 121 K CB 0.231 32.774 32.500 0.070 0.000 0.713 121 K HN 0.575 nan 8.250 nan 0.000 0.444 122 E N -0.010 120.252 120.200 0.103 0.000 2.072 122 E HA -0.153 4.198 4.350 0.001 0.000 0.191 122 E C 1.631 178.329 176.600 0.164 0.000 0.985 122 E CA 1.237 57.700 56.400 0.105 0.000 0.801 122 E CB -0.380 29.363 29.700 0.072 0.000 0.750 122 E HN 0.347 nan 8.360 nan 0.000 0.452 123 F N 1.137 121.171 119.950 0.140 0.000 2.113 123 F HA -0.100 4.427 4.527 0.001 0.000 0.297 123 F C 2.191 177.965 175.800 -0.044 0.000 1.103 123 F CA 1.399 59.447 58.000 0.078 0.000 1.248 123 F CB -0.408 38.672 39.000 0.133 0.000 0.999 123 F HN 0.032 nan 8.300 nan 0.000 0.475 124 A N 0.032 122.954 122.820 0.169 0.000 1.940 124 A HA -0.236 4.084 4.320 0.001 0.000 0.219 124 A C 2.091 179.669 177.584 -0.010 0.000 1.176 124 A CA 2.006 54.092 52.037 0.082 0.000 0.631 124 A CB -0.916 18.237 19.000 0.255 0.000 0.814 124 A HN 0.576 nan 8.150 nan 0.000 0.446 125 E N -0.634 119.573 120.200 0.013 0.000 2.110 125 E HA -0.181 4.170 4.350 0.001 0.000 0.193 125 E C 2.338 178.911 176.600 -0.045 0.000 0.988 125 E CA 0.915 57.318 56.400 0.005 0.000 0.804 125 E CB -0.160 29.555 29.700 0.025 0.000 0.745 125 E HN 0.506 nan 8.360 nan 0.000 0.458 126 R N 0.153 120.574 120.500 -0.132 0.000 2.081 126 R HA -0.093 4.247 4.340 0.001 0.000 0.235 126 R C 2.327 178.486 176.300 -0.235 0.000 1.131 126 R CA 1.288 57.267 56.100 -0.202 0.000 0.960 126 R CB -0.286 29.806 30.300 -0.346 0.000 0.856 126 R HN 0.260 nan 8.270 nan 0.000 0.436 127 M N 0.338 119.741 119.600 -0.328 0.000 2.229 127 M HA -0.114 4.366 4.480 0.001 0.000 0.264 127 M C 1.806 178.067 176.300 -0.065 0.000 1.063 127 M CA 1.388 56.547 55.300 -0.235 0.000 1.114 127 M CB -0.008 32.444 32.600 -0.246 0.000 1.387 127 M HN 0.087 nan 8.290 nan 0.000 0.420 128 L N -0.251 120.956 121.223 -0.027 0.000 2.592 128 L HA 0.259 4.600 4.340 0.001 0.000 0.227 128 L C 0.998 177.906 176.870 0.063 0.000 1.127 128 L CA -0.833 54.029 54.840 0.037 0.000 0.884 128 L CB -0.380 41.707 42.059 0.047 0.000 1.065 128 L HN 0.088 nan 8.230 nan 0.000 0.457 129 A N 0.604 123.468 122.820 0.073 0.000 2.561 129 A HA 0.049 4.369 4.320 0.001 0.000 0.234 129 A C 0.030 177.721 177.584 0.179 0.000 1.055 129 A CA 0.058 52.178 52.037 0.138 0.000 0.756 129 A CB -0.211 18.895 19.000 0.177 0.000 0.986 129 A HN 0.439 nan 8.150 nan 0.000 0.505 130 N N -0.014 118.732 118.700 0.075 0.000 2.530 130 N HA 0.348 5.088 4.740 0.001 0.000 0.277 130 N C -0.216 175.108 175.510 -0.311 0.000 1.168 130 N CA -0.554 52.467 53.050 -0.048 0.000 0.979 130 N CB 1.502 39.962 38.487 -0.045 0.000 1.141 130 N HN 0.537 nan 8.380 nan 0.000 0.459 131 V N 2.083 121.666 119.914 -0.552 0.000 2.599 131 V HA 0.256 4.376 4.120 0.001 0.000 0.300 131 V C 1.294 177.079 176.094 -0.515 0.000 1.034 131 V CA 1.677 63.348 62.300 -1.049 0.000 1.115 131 V CB -0.207 31.262 31.823 -0.589 0.000 0.934 131 V HN 0.963 nan 8.190 nan 0.000 0.485 132 G N 4.523 113.065 108.800 -0.429 0.000 2.241 132 G HA2 -0.207 3.754 3.960 0.001 0.000 0.244 132 G HA3 -0.207 3.754 3.960 0.001 0.000 0.244 132 G C -0.014 174.861 174.900 -0.041 0.000 0.998 132 G CA 0.222 45.244 45.100 -0.130 0.000 0.621 132 G HN 0.783 nan 8.290 nan 0.000 0.519 133 D N 0.545 120.922 120.400 -0.039 0.000 2.372 133 D HA 0.529 5.169 4.640 0.001 0.000 0.243 133 D C 1.457 177.821 176.300 0.107 0.000 1.121 133 D CA 0.402 54.423 54.000 0.037 0.000 0.898 133 D CB 1.274 42.097 40.800 0.037 0.000 1.202 133 D HN 0.051 nan 8.370 nan 0.000 0.428 134 S N 0.766 116.517 115.700 0.084 0.000 2.474 134 S HA -0.137 4.334 4.470 0.001 0.000 0.235 134 S C 1.315 175.983 174.600 0.113 0.000 0.997 134 S CA 0.377 58.634 58.200 0.095 0.000 0.949 134 S CB -0.183 63.054 63.200 0.061 0.000 0.766 134 S HN 0.508 nan 8.310 nan 0.000 0.517 135 N N 0.223 118.989 118.700 0.111 0.000 2.322 135 N HA -0.043 4.697 4.740 0.001 0.000 0.194 135 N C -0.174 175.411 175.510 0.125 0.000 1.126 135 N CA -0.251 52.853 53.050 0.090 0.000 0.845 135 N CB -0.505 38.015 38.487 0.055 0.000 0.976 135 N HN 0.383 nan 8.380 nan 0.000 0.475 136 Y N 2.461 122.789 120.300 0.045 0.000 2.359 136 Y HA 0.383 4.933 4.550 0.001 0.000 0.334 136 Y C 0.350 176.307 175.900 0.095 0.000 1.058 136 Y CA -0.645 57.490 58.100 0.057 0.000 1.244 136 Y CB 0.571 39.092 38.460 0.101 0.000 1.187 136 Y HN 0.208 nan 8.280 nan 0.000 0.510 137 S N 5.002 120.428 115.700 -0.457 0.000 2.720 137 S HA 0.396 4.867 4.470 0.001 0.000 0.287 137 S C 0.692 174.620 174.600 -1.121 0.000 1.168 137 S CA -0.887 56.990 58.200 -0.537 0.000 0.832 137 S CB 1.622 64.652 63.200 -0.282 0.000 1.166 137 S HN 0.817 nan 8.310 nan 0.000 0.493 138 R N -0.536 119.230 120.500 -1.223 0.000 2.091 138 R HA -0.104 4.237 4.340 0.001 0.000 0.238 138 R C 2.181 178.137 176.300 -0.572 0.000 1.136 138 R CA 1.827 57.275 56.100 -1.085 0.000 0.959 138 R CB -0.786 29.088 30.300 -0.710 0.000 0.856 138 R HN 0.655 nan 8.270 nan 0.000 0.437 139 L N 0.837 121.819 121.223 -0.402 0.000 1.990 139 L HA -0.196 4.145 4.340 0.001 0.000 0.213 139 L C 1.905 178.630 176.870 -0.242 0.000 1.072 139 L CA 2.505 57.197 54.840 -0.247 0.000 0.755 139 L CB -0.984 40.916 42.059 -0.265 0.000 0.889 139 L HN 0.194 nan 8.230 nan 0.000 0.432 140 T N 0.222 114.566 114.554 -0.349 0.000 2.684 140 T HA -0.199 4.151 4.350 0.001 0.000 0.267 140 T C 2.002 176.584 174.700 -0.197 0.000 1.036 140 T CA 2.236 64.172 62.100 -0.274 0.000 1.148 140 T CB -0.498 68.165 68.868 -0.342 0.000 0.863 140 T HN 0.400 nan 8.240 nan 0.000 0.436 141 I N 1.286 121.652 120.570 -0.339 0.000 2.315 141 I HA -0.147 4.023 4.170 0.001 0.000 0.248 141 I C 2.506 178.696 176.117 0.122 0.000 1.117 141 I CA 0.769 62.003 61.300 -0.110 0.000 1.404 141 I CB -0.467 37.396 38.000 -0.228 0.000 1.071 141 I HN 0.165 nan 8.210 nan 0.000 0.419 142 N N 0.973 119.759 118.700 0.143 0.000 2.036 142 N HA -0.166 4.574 4.740 0.001 0.000 0.195 142 N C 1.959 177.680 175.510 0.353 0.000 1.037 142 N CA 1.354 54.654 53.050 0.416 0.000 0.855 142 N CB -0.628 38.101 38.487 0.402 0.000 1.033 142 N HN 0.145 nan 8.380 nan 0.000 0.423 143 V N 1.440 121.467 119.914 0.189 0.000 2.287 143 V HA -0.222 3.898 4.120 0.001 0.000 0.248 143 V C 2.187 178.365 176.094 0.140 0.000 1.053 143 V CA 1.610 64.012 62.300 0.170 0.000 1.027 143 V CB -0.375 31.498 31.823 0.084 0.000 0.646 143 V HN 0.334 nan 8.190 nan 0.000 0.447 144 K N -0.555 119.902 120.400 0.095 0.000 2.148 144 K HA -0.133 4.188 4.320 0.001 0.000 0.204 144 K C 2.039 178.629 176.600 -0.017 0.000 1.050 144 K CA 1.140 57.470 56.287 0.071 0.000 0.942 144 K CB -0.281 32.284 32.500 0.108 0.000 0.724 144 K HN 0.296 nan 8.250 nan 0.000 0.446 145 L N 0.046 121.203 121.223 -0.110 0.000 2.027 145 L HA -0.087 4.253 4.340 0.001 0.000 0.206 145 L C 1.634 178.113 176.870 -0.652 0.000 1.074 145 L CA 1.778 56.322 54.840 -0.494 0.000 0.745 145 L CB -0.266 41.212 42.059 -0.968 0.000 0.898 145 L HN 0.015 nan 8.230 nan 0.000 0.433 146 F N -0.622 119.209 119.950 -0.198 0.000 2.569 146 F HA 0.140 4.668 4.527 0.001 0.000 0.295 146 F C 1.307 177.101 175.800 -0.011 0.000 1.115 146 F CA 0.254 58.093 58.000 -0.268 0.000 1.450 146 F CB -0.460 38.328 39.000 -0.354 0.000 1.107 146 F HN 0.313 nan 8.300 nan 0.000 0.563 147 C N -1.150 118.241 119.300 0.152 0.000 3.288 147 C HA 0.576 5.036 4.460 0.001 0.000 0.318 147 C C -0.988 174.068 174.990 0.110 0.000 1.356 147 C CA -1.762 57.348 59.018 0.154 0.000 1.359 147 C CB 1.156 29.023 27.740 0.212 0.000 1.688 147 C HN 0.140 nan 8.230 nan 0.000 0.467 148 K N 1.992 122.453 120.400 0.102 0.000 2.297 148 K HA 0.584 4.905 4.320 0.001 0.000 0.286 148 K C -0.791 175.879 176.600 0.116 0.000 1.053 148 K CA -0.271 56.071 56.287 0.092 0.000 0.940 148 K CB 1.321 33.866 32.500 0.075 0.000 1.019 148 K HN 0.560 nan 8.250 nan 0.000 0.475 149 V N 2.897 122.879 119.914 0.113 0.000 2.417 149 V HA 0.336 4.456 4.120 0.001 0.000 0.291 149 V C 0.052 176.212 176.094 0.110 0.000 1.024 149 V CA -0.770 61.606 62.300 0.126 0.000 0.861 149 V CB 1.256 33.151 31.823 0.121 0.000 0.985 149 V HN 0.960 nan 8.190 nan 0.000 0.436 150 T N 1.072 115.697 114.554 0.117 0.000 2.906 150 T HA 0.546 4.897 4.350 0.001 0.000 0.295 150 T C -0.701 174.067 174.700 0.114 0.000 1.061 150 T CA -0.952 61.211 62.100 0.104 0.000 1.000 150 T CB 2.118 71.043 68.868 0.095 0.000 1.103 150 T HN 0.593 nan 8.240 nan 0.000 0.486 151 K N 1.780 122.240 120.400 0.100 0.000 2.297 151 K HA 0.426 4.747 4.320 0.001 0.000 0.286 151 K C 0.305 176.962 176.600 0.096 0.000 1.053 151 K CA -0.579 55.769 56.287 0.103 0.000 0.940 151 K CB 0.868 33.420 32.500 0.088 0.000 1.019 151 K HN 0.485 nan 8.250 nan 0.000 0.475 152 V N 3.681 123.656 119.914 0.101 0.000 2.374 152 V HA -0.047 4.073 4.120 0.001 0.000 0.241 152 V C 0.616 176.752 176.094 0.070 0.000 1.034 152 V CA 1.052 63.407 62.300 0.091 0.000 1.037 152 V CB -0.173 31.706 31.823 0.094 0.000 0.682 152 V HN 1.081 nan 8.190 nan 0.000 0.463 153 C N -1.882 117.460 119.300 0.071 0.000 3.231 153 C HA 0.460 4.920 4.460 0.001 0.000 0.343 153 C C -1.186 173.845 174.990 0.068 0.000 1.349 153 C CA -1.455 57.596 59.018 0.055 0.000 1.209 153 C CB 0.714 28.474 27.740 0.034 0.000 1.475 153 C HN 0.318 nan 8.230 nan 0.000 0.460 154 N N 0.095 118.829 118.700 0.058 0.000 2.524 154 N HA 0.606 5.347 4.740 0.001 0.000 0.283 154 N C -1.054 174.494 175.510 0.064 0.000 1.142 154 N CA -0.142 52.949 53.050 0.069 0.000 0.984 154 N CB 1.803 40.325 38.487 0.058 0.000 1.155 154 N HN 0.689 nan 8.380 nan 0.000 0.467 155 V N 2.038 122.010 119.914 0.098 0.000 2.357 155 V HA 0.176 4.296 4.120 0.001 0.000 0.281 155 V C 0.431 176.625 176.094 0.167 0.000 1.015 155 V CA -1.024 61.335 62.300 0.098 0.000 0.827 155 V CB 1.100 33.000 31.823 0.128 0.000 1.018 155 V HN 0.628 nan 8.190 nan 0.000 0.432 156 N N 3.846 122.610 118.700 0.107 0.000 2.453 156 N HA 0.069 4.810 4.740 0.001 0.000 0.253 156 N C 1.630 177.279 175.510 0.232 0.000 1.252 156 N CA -0.290 52.837 53.050 0.127 0.000 0.917 156 N CB 0.983 39.511 38.487 0.068 0.000 1.117 156 N HN 0.766 nan 8.380 nan 0.000 0.442 157 R N 0.840 121.470 120.500 0.217 0.000 2.170 157 R HA -0.143 4.198 4.340 0.001 0.000 0.242 157 R C 1.591 178.059 176.300 0.280 0.000 1.145 157 R CA 2.025 58.292 56.100 0.277 0.000 0.984 157 R CB -0.617 29.745 30.300 0.104 0.000 0.869 157 R HN 0.599 nan 8.270 nan 0.000 0.455 158 S N 0.272 116.058 115.700 0.143 0.000 2.474 158 S HA -0.008 4.462 4.470 0.001 0.000 0.235 158 S C 1.667 176.290 174.600 0.039 0.000 0.997 158 S CA 0.999 59.248 58.200 0.082 0.000 0.949 158 S CB 0.016 63.240 63.200 0.040 0.000 0.766 158 S HN 0.323 nan 8.310 nan 0.000 0.517 159 S N 0.818 116.511 115.700 -0.012 0.000 2.607 159 S HA 0.325 4.796 4.470 0.001 0.000 0.224 159 S C -0.241 174.107 174.600 -0.420 0.000 0.969 159 S CA 0.082 58.139 58.200 -0.239 0.000 0.927 159 S CB -0.303 62.677 63.200 -0.368 0.000 0.772 159 S HN 0.536 nan 8.310 nan 0.000 0.533 160 F N 1.619 121.566 119.950 -0.007 0.000 2.480 160 F HA 0.476 5.004 4.527 0.001 0.000 0.329 160 F C 0.252 176.047 175.800 -0.008 0.000 1.091 160 F CA -1.425 56.569 58.000 -0.009 0.000 0.972 160 F CB 0.929 39.923 39.000 -0.009 0.000 1.150 160 F HN -0.156 nan 8.300 nan 0.000 0.467 161 N N 3.975 122.770 118.700 0.158 0.000 2.511 161 N HA 0.425 5.165 4.740 0.001 0.000 0.249 161 N C -2.960 172.601 175.510 0.087 0.000 0.971 161 N CA -2.076 51.028 53.050 0.089 0.000 0.938 161 N CB 1.212 39.724 38.487 0.042 0.000 1.131 161 N HN 0.146 nan 8.380 nan 0.000 0.505 162 P HA 0.423 nan 4.420 nan 0.000 0.278 162 P C -2.833 174.519 177.300 0.088 0.000 1.258 162 P CA -1.604 61.534 63.100 0.062 0.000 0.811 162 P CB 0.121 31.841 31.700 0.033 0.000 1.063 163 P HA 0.168 nan 4.420 nan 0.000 0.268 163 P C -1.964 175.351 177.300 0.024 0.000 1.204 163 P CA -0.631 62.527 63.100 0.097 0.000 0.768 163 P CB -0.852 30.894 31.700 0.077 0.000 0.842 164 P HA 0.230 nan 4.420 nan 0.000 0.282 164 P C -0.223 177.040 177.300 -0.062 0.000 1.287 164 P CA -0.240 62.803 63.100 -0.095 0.000 0.792 164 P CB 0.896 32.456 31.700 -0.233 0.000 1.163 165 K N -0.070 120.287 120.400 -0.071 0.000 2.675 165 K HA 0.320 4.641 4.320 0.001 0.000 0.213 165 K C -0.104 176.455 176.600 -0.068 0.000 1.074 165 K CA -0.189 56.067 56.287 -0.052 0.000 1.172 165 K CB -0.531 31.944 32.500 -0.042 0.000 0.927 165 K HN 0.388 nan 8.250 nan 0.000 0.471 166 V N -2.961 116.899 119.914 -0.090 0.000 3.077 166 V HA 0.485 4.605 4.120 0.001 0.000 0.299 166 V C -1.017 175.026 176.094 -0.085 0.000 1.276 166 V CA -1.212 61.027 62.300 -0.101 0.000 0.993 166 V CB 2.574 34.302 31.823 -0.159 0.000 1.076 166 V HN -0.066 nan 8.190 nan 0.000 0.434 167 D N 1.573 121.954 120.400 -0.031 0.000 2.326 167 D HA 0.770 5.411 4.640 0.001 0.000 0.251 167 D C -0.294 176.038 176.300 0.054 0.000 1.023 167 D CA -0.250 53.773 54.000 0.039 0.000 0.966 167 D CB 2.172 43.007 40.800 0.059 0.000 1.156 167 D HN 0.721 nan 8.370 nan 0.000 0.494 168 S N -0.408 115.376 115.700 0.141 0.000 2.709 168 S HA 0.725 5.195 4.470 0.001 0.000 0.302 168 S C -0.764 173.943 174.600 0.177 0.000 1.127 168 S CA -0.689 57.613 58.200 0.169 0.000 0.905 168 S CB 2.133 65.475 63.200 0.237 0.000 1.151 168 S HN 0.230 nan 8.310 nan 0.000 0.510 169 V N 1.516 121.548 119.914 0.198 0.000 2.851 169 V HA 0.491 4.612 4.120 0.001 0.000 0.307 169 V C -1.255 174.956 176.094 0.195 0.000 1.129 169 V CA -0.536 61.872 62.300 0.181 0.000 0.932 169 V CB 1.847 33.781 31.823 0.186 0.000 1.024 169 V HN 0.761 nan 8.190 nan 0.000 0.426 170 I N 4.706 125.364 120.570 0.147 0.000 2.336 170 I HA 0.640 4.810 4.170 0.001 0.000 0.292 170 I C -0.208 176.000 176.117 0.153 0.000 0.991 170 I CA -0.756 60.619 61.300 0.126 0.000 1.227 170 I CB 1.774 39.819 38.000 0.074 0.000 1.366 170 I HN 0.529 nan 8.210 nan 0.000 0.466 171 V N 2.913 122.943 119.914 0.193 0.000 2.960 171 V HA 0.633 4.753 4.120 0.001 0.000 0.315 171 V C -0.664 175.538 176.094 0.180 0.000 1.087 171 V CA -0.919 61.504 62.300 0.206 0.000 0.982 171 V CB 1.919 33.911 31.823 0.282 0.000 1.039 171 V HN 0.765 nan 8.190 nan 0.000 0.437 172 K N 2.612 123.112 120.400 0.166 0.000 2.292 172 K HA 0.732 5.052 4.320 0.001 0.000 0.257 172 K C -1.609 175.101 176.600 0.184 0.000 0.940 172 K CA -0.796 55.586 56.287 0.159 0.000 0.811 172 K CB 1.789 34.367 32.500 0.128 0.000 1.120 172 K HN 0.861 nan 8.250 nan 0.000 0.428 173 L N 5.756 127.112 121.223 0.222 0.000 2.333 173 L HA 0.496 4.837 4.340 0.001 0.000 0.280 173 L C -0.594 176.427 176.870 0.253 0.000 1.004 173 L CA -1.083 53.909 54.840 0.255 0.000 0.820 173 L CB 1.573 43.840 42.059 0.346 0.000 1.247 173 L HN 0.527 nan 8.230 nan 0.000 0.416 174 I N 4.059 124.735 120.570 0.177 0.000 2.390 174 I HA 0.341 4.511 4.170 0.001 0.000 0.283 174 I C -2.309 173.856 176.117 0.079 0.000 1.016 174 I CA -2.325 59.047 61.300 0.121 0.000 1.151 174 I CB 1.277 39.329 38.000 0.087 0.000 1.293 174 I HN 0.184 nan 8.210 nan 0.000 0.458 175 P HA 0.035 nan 4.420 nan 0.000 0.264 175 P C -0.487 176.860 177.300 0.078 0.000 1.183 175 P CA 0.180 63.285 63.100 0.007 0.000 0.763 175 P CB 0.471 31.938 31.700 -0.388 0.000 0.807 176 K N 2.183 122.715 120.400 0.221 0.000 2.264 176 K HA 0.064 4.385 4.320 0.001 0.000 0.277 176 K C 1.214 177.975 176.600 0.269 0.000 1.067 176 K CA -0.279 56.100 56.287 0.154 0.000 0.900 176 K CB 1.087 33.629 32.500 0.070 0.000 1.124 176 K HN 0.271 nan 8.250 nan 0.000 0.469 177 E N 1.794 122.074 120.200 0.134 0.000 2.070 177 E HA -0.208 4.143 4.350 0.001 0.000 0.197 177 E C 1.753 178.497 176.600 0.241 0.000 1.004 177 E CA 2.366 58.842 56.400 0.127 0.000 0.805 177 E CB -0.152 29.557 29.700 0.014 0.000 0.744 177 E HN 0.747 nan 8.360 nan 0.000 0.451 178 S N -0.875 114.904 115.700 0.132 0.000 2.481 178 S HA 0.004 4.474 4.470 0.001 0.000 0.231 178 S C 2.168 176.794 174.600 0.042 0.000 0.996 178 S CA 1.127 59.374 58.200 0.079 0.000 0.942 178 S CB -0.163 63.052 63.200 0.025 0.000 0.768 178 S HN 0.295 nan 8.310 nan 0.000 0.520 179 S N 1.067 116.771 115.700 0.008 0.000 2.453 179 S HA 0.209 4.679 4.470 0.001 0.000 0.231 179 S C 0.852 175.310 174.600 -0.237 0.000 1.005 179 S CA 0.532 58.562 58.200 -0.283 0.000 0.949 179 S CB -0.499 62.361 63.200 -0.566 0.000 0.774 179 S HN 0.670 nan 8.310 nan 0.000 0.510 180 F N 1.353 121.362 119.950 0.097 0.000 2.771 180 F HA 0.142 4.669 4.527 0.000 0.000 0.299 180 F C 1.504 177.367 175.800 0.106 0.000 1.177 180 F CA 0.299 58.402 58.000 0.171 0.000 1.450 180 F CB -0.548 38.511 39.000 0.097 0.000 1.114 180 F HN 0.151 nan 8.300 nan 0.000 0.587 181 L N -0.746 120.571 121.223 0.157 0.000 2.376 181 L HA -0.057 4.284 4.340 0.001 0.000 0.219 181 L C 0.915 177.840 176.870 0.092 0.000 1.133 181 L CA 0.454 55.358 54.840 0.108 0.000 0.816 181 L CB -0.977 41.122 42.059 0.067 0.000 0.933 181 L HN -0.066 nan 8.230 nan 0.000 0.449 182 T N 1.036 115.616 114.554 0.043 0.000 2.916 182 T HA -0.021 4.330 4.350 0.001 0.000 0.303 182 T C 0.497 175.305 174.700 0.180 0.000 1.025 182 T CA -0.232 61.892 62.100 0.041 0.000 1.142 182 T CB 0.374 69.130 68.868 -0.186 0.000 0.947 182 T HN 0.063 nan 8.240 nan 0.000 0.544 183 N N 2.588 121.413 118.700 0.208 0.000 2.402 183 N HA 0.014 4.754 4.740 0.001 0.000 0.259 183 N C 0.560 176.261 175.510 0.318 0.000 1.167 183 N CA -0.541 52.662 53.050 0.256 0.000 0.949 183 N CB -0.265 38.367 38.487 0.242 0.000 1.212 183 N HN 0.594 nan 8.380 nan 0.000 0.493 184 F N 3.729 123.802 119.950 0.205 0.000 2.171 184 F HA -0.161 4.366 4.527 0.000 0.000 0.300 184 F C 1.441 177.394 175.800 0.257 0.000 1.090 184 F CA 1.422 59.565 58.000 0.239 0.000 1.293 184 F CB 0.233 39.287 39.000 0.089 0.000 1.013 184 F HN 0.444 nan 8.300 nan 0.000 0.486 185 D N 0.381 120.898 120.400 0.195 0.000 2.104 185 D HA -0.197 4.443 4.640 0.001 0.000 0.194 185 D C 2.154 178.506 176.300 0.086 0.000 0.994 185 D CA 1.737 55.807 54.000 0.116 0.000 0.830 185 D CB -0.425 40.510 40.800 0.224 0.000 0.959 185 D HN 0.496 nan 8.370 nan 0.000 0.452 186 E N -0.285 120.029 120.200 0.190 0.000 2.076 186 E HA -0.102 4.248 4.350 0.001 0.000 0.190 186 E C 2.052 178.726 176.600 0.123 0.000 0.979 186 E CA 0.108 56.654 56.400 0.244 0.000 0.807 186 E CB -0.134 29.774 29.700 0.346 0.000 0.761 186 E HN 0.436 nan 8.360 nan 0.000 0.454 187 W N 2.469 123.717 121.300 -0.086 0.000 2.333 187 W HA -0.256 4.404 4.660 0.000 0.000 0.316 187 W C 1.555 177.883 176.519 -0.318 0.000 1.215 187 W CA 2.058 59.300 57.345 -0.172 0.000 1.278 187 W CB -0.287 29.113 29.460 -0.100 0.000 1.154 187 W HN 0.059 nan 8.180 nan 0.000 0.486 188 D N -0.059 120.133 120.400 -0.347 0.000 2.178 188 D HA -0.225 4.415 4.640 0.001 0.000 0.202 188 D C 1.830 177.914 176.300 -0.360 0.000 0.974 188 D CA 1.809 55.510 54.000 -0.498 0.000 0.841 188 D CB -0.519 39.859 40.800 -0.704 0.000 0.953 188 D HN 0.193 nan 8.370 nan 0.000 0.478 189 N N -1.007 117.551 118.700 -0.237 0.000 2.142 189 N HA -0.123 4.618 4.740 0.001 0.000 0.186 189 N C 1.701 177.072 175.510 -0.231 0.000 1.023 189 N CA 0.756 53.723 53.050 -0.139 0.000 0.852 189 N CB -0.128 38.382 38.487 0.037 0.000 0.998 189 N HN 0.142 nan 8.380 nan 0.000 0.424 190 L N 0.677 121.629 121.223 -0.452 0.000 2.017 190 L HA -0.021 4.319 4.340 0.001 0.000 0.208 190 L C 1.763 178.345 176.870 -0.479 0.000 1.073 190 L CA 1.514 55.913 54.840 -0.735 0.000 0.745 190 L CB -0.625 40.837 42.059 -0.994 0.000 0.894 190 L HN 0.278 nan 8.230 nan 0.000 0.432 191 L N -0.818 120.043 121.223 -0.604 0.000 2.083 191 L HA -0.200 4.140 4.340 0.001 0.000 0.209 191 L C 2.780 179.495 176.870 -0.257 0.000 1.083 191 L CA 1.323 55.822 54.840 -0.569 0.000 0.752 191 L CB -0.519 41.034 42.059 -0.844 0.000 0.899 191 L HN 0.256 nan 8.230 nan 0.000 0.433 192 R N 0.024 120.377 120.500 -0.246 0.000 2.096 192 R HA -0.126 4.215 4.340 0.001 0.000 0.235 192 R C 2.272 178.507 176.300 -0.109 0.000 1.127 192 R CA 1.294 57.309 56.100 -0.142 0.000 0.968 192 R CB -0.352 29.867 30.300 -0.134 0.000 0.861 192 R HN 0.330 nan 8.270 nan 0.000 0.440 193 I N -0.018 120.464 120.570 -0.148 0.000 2.142 193 I HA -0.363 3.807 4.170 0.001 0.000 0.240 193 I C 2.343 178.351 176.117 -0.182 0.000 1.078 193 I CA 1.176 62.368 61.300 -0.179 0.000 1.343 193 I CB -0.353 37.506 38.000 -0.236 0.000 1.046 193 I HN 0.264 nan 8.210 nan 0.000 0.405 194 C N 0.071 119.297 119.300 -0.123 0.000 2.440 194 C HA -0.119 4.341 4.460 0.001 0.000 0.278 194 C C 2.489 177.383 174.990 -0.160 0.000 1.295 194 C CA 0.406 59.380 59.018 -0.072 0.000 1.738 194 C CB -1.102 26.727 27.740 0.148 0.000 1.987 194 C HN 0.395 nan 8.230 nan 0.000 0.492 195 F N 2.165 122.027 119.950 -0.147 0.000 2.811 195 F HA -0.023 4.505 4.527 0.001 0.000 0.301 195 F C 2.516 178.256 175.800 -0.100 0.000 1.151 195 F CA 0.884 58.809 58.000 -0.125 0.000 1.412 195 F CB -0.519 38.368 39.000 -0.188 0.000 1.113 195 F HN 0.272 nan 8.300 nan 0.000 0.579 196 S N 1.052 116.750 115.700 -0.003 0.000 2.372 196 S HA -0.216 4.254 4.470 0.001 0.000 0.227 196 S C 1.155 175.733 174.600 -0.036 0.000 1.044 196 S CA 1.045 59.226 58.200 -0.032 0.000 1.050 196 S CB -0.351 62.806 63.200 -0.072 0.000 0.901 196 S HN 0.414 nan 8.310 nan 0.000 0.447 197 R N 1.465 121.923 120.500 -0.070 0.000 2.547 197 R HA 0.284 4.625 4.340 0.001 0.000 0.280 197 R C 0.641 176.876 176.300 -0.108 0.000 1.630 197 R CA -0.204 55.856 56.100 -0.066 0.000 1.470 197 R CB 0.956 31.220 30.300 -0.060 0.000 1.178 197 R HN 0.609 nan 8.270 nan 0.000 0.591 198 K N 0.683 121.010 120.400 -0.123 0.000 2.365 198 K HA -0.050 4.270 4.320 0.001 0.000 0.199 198 K C 0.971 177.470 176.600 -0.168 0.000 1.045 198 K CA 0.833 56.961 56.287 -0.266 0.000 0.962 198 K CB 0.305 32.648 32.500 -0.262 0.000 0.759 198 K HN 0.181 nan 8.250 nan 0.000 0.469 199 R N 0.845 121.299 120.500 -0.077 0.000 2.359 199 R HA 0.160 4.501 4.340 0.001 0.000 0.231 199 R C -0.156 176.121 176.300 -0.038 0.000 0.913 199 R CA -0.106 55.967 56.100 -0.044 0.000 1.075 199 R CB 0.352 30.643 30.300 -0.015 0.000 1.087 199 R HN 0.027 nan 8.270 nan 0.000 0.515 200 K N 1.594 121.965 120.400 -0.048 0.000 2.118 200 K HA 0.105 4.425 4.320 0.001 0.000 0.264 200 K C 0.528 177.119 176.600 -0.016 0.000 1.000 200 K CA -0.097 56.174 56.287 -0.026 0.000 0.929 200 K CB 1.342 33.825 32.500 -0.028 0.000 1.021 200 K HN 0.021 nan 8.250 nan 0.000 0.463 201 T N -1.183 113.380 114.554 0.016 0.000 2.856 201 T HA 0.140 4.490 4.350 0.001 0.000 0.306 201 T C 1.784 176.533 174.700 0.081 0.000 1.062 201 T CA -0.452 61.672 62.100 0.040 0.000 1.083 201 T CB 0.386 69.291 68.868 0.060 0.000 0.984 201 T HN 0.443 nan 8.240 nan 0.000 0.542 202 L N 0.487 121.778 121.223 0.113 0.000 2.083 202 L HA -0.109 4.232 4.340 0.001 0.000 0.209 202 L C 2.899 179.951 176.870 0.305 0.000 1.083 202 L CA 1.565 56.544 54.840 0.232 0.000 0.752 202 L CB -0.876 41.307 42.059 0.207 0.000 0.899 202 L HN 0.869 nan 8.230 nan 0.000 0.433 203 H N 0.594 119.743 119.070 0.132 0.000 2.319 203 H HA -0.212 4.344 4.556 0.001 0.000 0.297 203 H C 2.115 177.515 175.328 0.120 0.000 1.097 203 H CA 1.839 57.960 56.048 0.122 0.000 1.285 203 H CB 0.362 30.158 29.762 0.057 0.000 1.368 203 H HN 0.345 nan 8.280 nan 0.000 0.495 204 A N 1.408 124.292 122.820 0.106 0.000 1.972 204 A HA -0.104 4.217 4.320 0.001 0.000 0.219 204 A C 2.579 180.147 177.584 -0.028 0.000 1.169 204 A CA 1.193 53.246 52.037 0.027 0.000 0.635 204 A CB -0.428 18.602 19.000 0.051 0.000 0.810 204 A HN 0.376 nan 8.150 nan 0.000 0.446 205 I N -1.588 118.971 120.570 -0.018 0.000 2.163 205 I HA -0.175 3.996 4.170 0.001 0.000 0.240 205 I C 2.167 178.158 176.117 -0.210 0.000 1.081 205 I CA 1.557 62.773 61.300 -0.140 0.000 1.353 205 I CB -1.428 36.455 38.000 -0.196 0.000 1.054 205 I HN 0.315 nan 8.210 nan 0.000 0.407 206 F N 1.557 121.488 119.950 -0.033 0.000 2.558 206 F HA -0.074 4.453 4.527 0.000 0.000 0.298 206 F C 2.393 178.155 175.800 -0.063 0.000 1.119 206 F CA 0.701 58.692 58.000 -0.014 0.000 1.451 206 F CB -0.314 38.717 39.000 0.051 0.000 1.091 206 F HN 0.154 nan 8.300 nan 0.000 0.563 207 K N 0.256 120.636 120.400 -0.033 0.000 2.432 207 K HA -0.005 4.315 4.320 0.001 0.000 0.196 207 K C 0.502 177.086 176.600 -0.026 0.000 1.038 207 K CA 0.197 56.430 56.287 -0.090 0.000 0.986 207 K CB -0.033 32.305 32.500 -0.270 0.000 0.782 207 K HN -0.031 nan 8.250 nan 0.000 0.485 208 R N 2.336 122.817 120.500 -0.032 0.000 2.570 208 R HA 0.003 4.343 4.340 0.001 0.000 0.277 208 R C 0.826 177.129 176.300 0.005 0.000 1.039 208 R CA 0.090 56.176 56.100 -0.024 0.000 1.065 208 R CB 0.356 30.625 30.300 -0.050 0.000 0.964 208 R HN 0.370 nan 8.270 nan 0.000 0.428 209 N N 2.197 120.904 118.700 0.011 0.000 2.166 209 N HA -0.173 4.568 4.740 0.001 0.000 0.186 209 N C 1.302 176.826 175.510 0.022 0.000 1.019 209 N CA 1.587 54.653 53.050 0.026 0.000 0.856 209 N CB 0.241 38.739 38.487 0.018 0.000 0.993 209 N HN 0.643 nan 8.380 nan 0.000 0.426 210 A N 0.579 123.400 122.820 0.002 0.000 1.933 210 A HA -0.058 4.263 4.320 0.001 0.000 0.218 210 A C 2.443 180.027 177.584 -0.000 0.000 1.175 210 A CA 1.093 53.126 52.037 -0.006 0.000 0.628 210 A CB -0.553 18.435 19.000 -0.021 0.000 0.814 210 A HN 0.184 nan 8.150 nan 0.000 0.444 211 V N 0.032 119.943 119.914 -0.005 0.000 2.323 211 V HA -0.213 3.907 4.120 0.001 0.000 0.244 211 V C 2.536 178.685 176.094 0.091 0.000 1.041 211 V CA 1.807 64.107 62.300 -0.000 0.000 1.025 211 V CB -0.785 30.984 31.823 -0.089 0.000 0.656 211 V HN 0.569 nan 8.190 nan 0.000 0.451 212 L N 0.356 121.659 121.223 0.134 0.000 2.079 212 L HA -0.198 4.143 4.340 0.001 0.000 0.210 212 L C 2.445 179.396 176.870 0.135 0.000 1.081 212 L CA 1.507 56.493 54.840 0.243 0.000 0.752 212 L CB -0.778 41.430 42.059 0.249 0.000 0.896 212 L HN 0.380 nan 8.230 nan 0.000 0.433 213 N N -0.114 118.622 118.700 0.060 0.000 2.106 213 N HA -0.193 4.547 4.740 0.001 0.000 0.188 213 N C 1.821 177.334 175.510 0.005 0.000 1.029 213 N CA 1.418 54.472 53.050 0.008 0.000 0.848 213 N CB -0.285 38.202 38.487 0.000 0.000 1.007 213 N HN 0.330 nan 8.380 nan 0.000 0.423 214 M N 0.422 120.038 119.600 0.027 0.000 2.080 214 M HA -0.127 4.353 4.480 0.001 0.000 0.260 214 M C 1.627 177.969 176.300 0.070 0.000 1.068 214 M CA 1.457 56.788 55.300 0.052 0.000 1.109 214 M CB -0.093 32.533 32.600 0.043 0.000 1.342 214 M HN 0.056 nan 8.290 nan 0.000 0.405 215 L N -0.214 121.048 121.223 0.065 0.000 2.093 215 L HA -0.176 4.164 4.340 0.001 0.000 0.208 215 L C 2.516 179.308 176.870 -0.130 0.000 1.085 215 L CA 1.564 56.448 54.840 0.072 0.000 0.755 215 L CB -0.822 41.397 42.059 0.267 0.000 0.904 215 L HN 0.477 nan 8.230 nan 0.000 0.435 216 E N -0.425 119.452 120.200 -0.538 0.000 2.072 216 E HA -0.293 4.057 4.350 0.001 0.000 0.191 216 E C 2.110 178.558 176.600 -0.253 0.000 0.985 216 E CA 1.202 57.013 56.400 -0.982 0.000 0.801 216 E CB 0.037 29.160 29.700 -0.962 0.000 0.750 216 E HN 0.439 nan 8.360 nan 0.000 0.452 217 H N 0.861 119.832 119.070 -0.164 0.000 2.289 217 H HA -0.125 4.431 4.556 0.001 0.000 0.296 217 H C 1.839 177.174 175.328 0.011 0.000 1.091 217 H CA 2.386 58.404 56.048 -0.050 0.000 1.274 217 H CB -0.096 29.657 29.762 -0.014 0.000 1.364 217 H HN 0.136 nan 8.280 nan 0.000 0.490 218 N N -0.557 118.164 118.700 0.035 0.000 2.120 218 N HA -0.189 4.552 4.740 0.001 0.000 0.188 218 N C 1.761 177.334 175.510 0.106 0.000 1.024 218 N CA 1.348 54.427 53.050 0.049 0.000 0.852 218 N CB -0.794 37.764 38.487 0.119 0.000 1.003 218 N HN 0.458 nan 8.380 nan 0.000 0.424 219 Y N 1.849 122.155 120.300 0.010 0.000 2.145 219 Y HA -0.154 4.397 4.550 0.002 0.000 0.286 219 Y C 1.966 177.932 175.900 0.111 0.000 1.145 219 Y CA 1.688 59.865 58.100 0.130 0.000 1.148 219 Y CB -0.135 38.450 38.460 0.209 0.000 0.981 219 Y HN -0.043 nan 8.280 nan 0.000 0.507 220 K N -0.161 120.178 120.400 -0.102 0.000 2.097 220 K HA -0.168 4.153 4.320 0.001 0.000 0.206 220 K C 1.842 178.325 176.600 -0.195 0.000 1.049 220 K CA 1.340 57.503 56.287 -0.207 0.000 0.933 220 K CB -0.206 32.221 32.500 -0.121 0.000 0.717 220 K HN 0.270 nan 8.250 nan 0.000 0.442 221 N N 0.511 119.094 118.700 -0.195 0.000 2.069 221 N HA -0.217 4.523 4.740 0.001 0.000 0.191 221 N C 1.205 176.664 175.510 -0.085 0.000 1.031 221 N CA 0.991 53.938 53.050 -0.172 0.000 0.852 221 N CB -0.345 38.016 38.487 -0.209 0.000 1.018 221 N HN 0.376 nan 8.380 nan 0.000 0.423 222 W N 1.311 122.494 121.300 -0.197 0.000 2.335 222 W HA -0.235 4.426 4.660 0.001 0.000 0.311 222 W C 1.803 178.214 176.519 -0.181 0.000 1.213 222 W CA 0.999 58.244 57.345 -0.166 0.000 1.274 222 W CB -0.598 28.826 29.460 -0.059 0.000 1.148 222 W HN 0.061 nan 8.180 nan 0.000 0.498 223 C N 0.866 120.085 119.300 -0.135 0.000 2.413 223 C HA -0.230 4.231 4.460 0.001 0.000 0.276 223 C C 2.706 177.552 174.990 -0.239 0.000 1.248 223 C CA 2.104 60.975 59.018 -0.244 0.000 1.742 223 C CB -1.372 26.166 27.740 -0.336 0.000 2.017 223 C HN 0.454 nan 8.230 nan 0.000 0.481 224 T N 1.226 115.654 114.554 -0.209 0.000 2.701 224 T HA -0.184 4.167 4.350 0.001 0.000 0.263 224 T C 1.725 176.294 174.700 -0.217 0.000 1.040 224 T CA 1.326 63.318 62.100 -0.179 0.000 1.147 224 T CB -0.658 68.124 68.868 -0.143 0.000 0.865 224 T HN 0.362 nan 8.240 nan 0.000 0.426 225 L N 1.948 123.014 121.223 -0.262 0.000 2.051 225 L HA -0.098 4.242 4.340 0.001 0.000 0.214 225 L C 1.505 178.152 176.870 -0.371 0.000 1.076 225 L CA 1.810 56.467 54.840 -0.306 0.000 0.758 225 L CB -0.716 41.133 42.059 -0.349 0.000 0.890 225 L HN 0.201 nan 8.230 nan 0.000 0.433 226 N N 0.261 118.663 118.700 -0.498 0.000 2.268 226 N HA 0.014 4.755 4.740 0.001 0.000 0.204 226 N C -0.351 174.994 175.510 -0.275 0.000 1.124 226 N CA 0.091 52.861 53.050 -0.467 0.000 0.838 226 N CB 0.161 38.210 38.487 -0.731 0.000 0.994 226 N HN 0.358 nan 8.380 nan 0.000 0.489 227 K N 1.021 121.289 120.400 -0.221 0.000 3.311 227 K HA -0.231 4.090 4.320 0.001 0.000 0.270 227 K C -0.348 176.179 176.600 -0.121 0.000 0.927 227 K CA 0.691 56.890 56.287 -0.146 0.000 0.706 227 K CB -1.182 31.249 32.500 -0.115 0.000 1.418 227 K HN 0.444 nan 8.250 nan 0.000 0.459 228 Q N -0.120 119.600 119.800 -0.134 0.000 2.297 228 Q HA 0.563 4.903 4.340 0.001 0.000 0.269 228 Q C -0.709 175.248 176.000 -0.073 0.000 1.051 228 Q CA -0.962 54.792 55.803 -0.083 0.000 0.869 228 Q CB 2.789 31.490 28.738 -0.061 0.000 1.346 228 Q HN 0.153 nan 8.270 nan 0.000 0.457 229 V N 2.724 122.619 119.914 -0.032 0.000 2.370 229 V HA 0.352 4.473 4.120 0.001 0.000 0.279 229 V C -2.316 173.778 176.094 0.000 0.000 1.029 229 V CA -1.916 60.371 62.300 -0.022 0.000 0.870 229 V CB 1.168 32.989 31.823 -0.003 0.000 0.984 229 V HN 0.632 nan 8.190 nan 0.000 0.451 230 P HA 0.062 nan 4.420 nan 0.000 0.267 230 P C -0.385 176.994 177.300 0.133 0.000 1.200 230 P CA 0.075 63.208 63.100 0.054 0.000 0.772 230 P CB 0.470 32.202 31.700 0.053 0.000 0.855 231 V N 2.600 122.625 119.914 0.184 0.000 2.673 231 V HA -0.061 4.059 4.120 0.001 0.000 0.303 231 V C 0.715 176.849 176.094 0.067 0.000 1.046 231 V CA 0.048 62.358 62.300 0.017 0.000 1.126 231 V CB -0.088 31.547 31.823 -0.313 0.000 0.934 231 V HN 0.527 nan 8.190 nan 0.000 0.487 232 N N 5.826 124.579 118.700 0.088 0.000 2.807 232 N HA 0.335 5.076 4.740 0.001 0.000 0.259 232 N C -1.226 174.421 175.510 0.230 0.000 1.149 232 N CA 0.078 53.201 53.050 0.121 0.000 1.042 232 N CB -0.306 38.236 38.487 0.091 0.000 1.367 232 N HN 0.555 nan 8.380 nan 0.000 0.516 233 F N 2.076 122.011 119.950 -0.025 0.000 2.708 233 F HA 0.395 4.923 4.527 0.001 0.000 0.309 233 F C -2.360 173.447 175.800 0.013 0.000 1.120 233 F CA -1.758 56.231 58.000 -0.018 0.000 0.978 233 F CB 1.400 40.367 39.000 -0.054 0.000 1.283 233 F HN 0.186 nan 8.300 nan 0.000 0.439 234 P HA 0.093 nan 4.420 nan 0.000 0.267 234 P C 0.592 177.933 177.300 0.068 0.000 1.205 234 P CA 0.188 63.200 63.100 -0.148 0.000 0.765 234 P CB 0.330 31.875 31.700 -0.258 0.000 0.828 235 F N 4.233 124.205 119.950 0.037 0.000 2.134 235 F HA -0.152 4.375 4.527 0.001 0.000 0.299 235 F C 2.316 178.205 175.800 0.150 0.000 1.097 235 F CA 1.703 59.771 58.000 0.113 0.000 1.264 235 F CB -0.103 38.950 39.000 0.088 0.000 1.001 235 F HN 0.267 nan 8.300 nan 0.000 0.479 236 K N 0.572 121.089 120.400 0.195 0.000 2.044 236 K HA -0.301 4.019 4.320 0.001 0.000 0.210 236 K C 2.351 178.959 176.600 0.014 0.000 1.049 236 K CA 2.062 58.404 56.287 0.091 0.000 0.927 236 K CB -0.318 32.244 32.500 0.104 0.000 0.713 236 K HN 0.265 nan 8.250 nan 0.000 0.443 237 K N -0.601 119.824 120.400 0.041 0.000 2.057 237 K HA -0.200 4.121 4.320 0.001 0.000 0.206 237 K C 2.188 178.896 176.600 0.181 0.000 1.050 237 K CA 1.385 57.737 56.287 0.108 0.000 0.935 237 K CB -0.310 32.241 32.500 0.085 0.000 0.715 237 K HN 0.167 nan 8.250 nan 0.000 0.439 238 Y N 1.208 121.543 120.300 0.058 0.000 2.069 238 Y HA -0.393 4.157 4.550 0.000 0.000 0.278 238 Y C 2.537 178.256 175.900 -0.303 0.000 1.175 238 Y CA 1.714 59.751 58.100 -0.105 0.000 1.134 238 Y CB -0.939 37.386 38.460 -0.225 0.000 0.965 238 Y HN 0.291 nan 8.280 nan 0.000 0.498 239 C N -0.717 118.299 119.300 -0.473 0.000 2.476 239 C HA -0.097 4.364 4.460 0.001 0.000 0.278 239 C C 2.646 177.522 174.990 -0.191 0.000 1.274 239 C CA 0.955 59.724 59.018 -0.416 0.000 1.713 239 C CB -1.607 25.829 27.740 -0.506 0.000 2.039 239 C HN 0.564 nan 8.230 nan 0.000 0.484 240 L N 1.190 122.350 121.223 -0.105 0.000 2.201 240 L HA -0.044 4.296 4.340 0.001 0.000 0.212 240 L C 2.068 178.894 176.870 -0.073 0.000 1.105 240 L CA 1.794 56.613 54.840 -0.036 0.000 0.775 240 L CB -1.097 41.004 42.059 0.069 0.000 0.913 240 L HN 0.340 nan 8.230 nan 0.000 0.440 241 D N -0.958 119.385 120.400 -0.096 0.000 2.221 241 D HA -0.142 4.498 4.640 0.001 0.000 0.204 241 D C 2.350 178.533 176.300 -0.193 0.000 0.982 241 D CA 0.854 54.789 54.000 -0.109 0.000 0.857 241 D CB 0.052 40.793 40.800 -0.099 0.000 0.934 241 D HN 0.138 nan 8.370 nan 0.000 0.475 242 V N 0.756 120.469 119.914 -0.335 0.000 2.295 242 V HA -0.220 3.901 4.120 0.001 0.000 0.246 242 V C 2.621 178.502 176.094 -0.356 0.000 1.049 242 V CA 1.111 63.132 62.300 -0.465 0.000 1.024 242 V CB -0.442 30.828 31.823 -0.922 0.000 0.648 242 V HN 0.232 nan 8.190 nan 0.000 0.447 243 L N -0.242 120.787 121.223 -0.324 0.000 2.017 243 L HA -0.229 4.111 4.340 0.001 0.000 0.208 243 L C 2.595 179.385 176.870 -0.133 0.000 1.073 243 L CA 2.122 56.833 54.840 -0.215 0.000 0.745 243 L CB -0.682 41.306 42.059 -0.119 0.000 0.894 243 L HN 0.407 nan 8.230 nan 0.000 0.432 244 E N -0.419 119.727 120.200 -0.090 0.000 2.058 244 E HA -0.307 4.044 4.350 0.001 0.000 0.194 244 E C 2.265 178.828 176.600 -0.062 0.000 0.997 244 E CA 1.382 57.746 56.400 -0.061 0.000 0.801 244 E CB -0.130 29.551 29.700 -0.032 0.000 0.746 244 E HN 0.471 nan 8.360 nan 0.000 0.450 245 H N 0.248 119.225 119.070 -0.154 0.000 2.352 245 H HA -0.116 4.441 4.556 0.001 0.000 0.299 245 H C 1.791 177.032 175.328 -0.144 0.000 1.097 245 H CA 1.429 57.388 56.048 -0.149 0.000 1.311 245 H CB 0.048 29.702 29.762 -0.180 0.000 1.377 245 H HN 0.219 nan 8.280 nan 0.000 0.504 246 L N 0.602 121.676 121.223 -0.248 0.000 2.591 246 L HA 0.002 4.342 4.340 0.001 0.000 0.228 246 L C 0.013 176.752 176.870 -0.218 0.000 1.133 246 L CA 0.190 54.859 54.840 -0.285 0.000 0.880 246 L CB 0.197 42.126 42.059 -0.216 0.000 1.033 246 L HN 0.192 nan 8.230 nan 0.000 0.450 247 D N 0.020 120.312 120.400 -0.179 0.000 2.723 247 D HA -0.233 4.408 4.640 0.001 0.000 0.236 247 D C 0.730 176.959 176.300 -0.119 0.000 1.138 247 D CA 0.971 54.890 54.000 -0.134 0.000 0.676 247 D CB -0.912 39.810 40.800 -0.131 0.000 1.069 247 D HN 0.407 nan 8.370 nan 0.000 0.430 248 M N -1.090 118.438 119.600 -0.120 0.000 2.347 248 M HA 0.059 4.539 4.480 0.001 0.000 0.302 248 M C 1.878 178.142 176.300 -0.060 0.000 1.051 248 M CA -0.215 55.019 55.300 -0.110 0.000 0.988 248 M CB 0.660 33.167 32.600 -0.154 0.000 1.475 248 M HN 0.137 nan 8.290 nan 0.000 0.530 249 C N 1.215 120.491 119.300 -0.041 0.000 2.401 249 C HA -0.127 4.333 4.460 0.001 0.000 0.276 249 C C 2.155 177.165 174.990 0.034 0.000 1.233 249 C CA 0.979 60.010 59.018 0.022 0.000 1.753 249 C CB -0.605 27.120 27.740 -0.025 0.000 2.029 249 C HN 0.484 nan 8.230 nan 0.000 0.478 250 E N 0.524 120.715 120.200 -0.015 0.000 2.476 250 E HA 0.094 4.444 4.350 0.001 0.000 0.196 250 E C 0.255 176.844 176.600 -0.019 0.000 1.029 250 E CA 0.231 56.622 56.400 -0.015 0.000 0.896 250 E CB 0.050 29.728 29.700 -0.036 0.000 1.012 250 E HN 0.618 nan 8.360 nan 0.000 0.475 251 K N 1.166 121.548 120.400 -0.029 0.000 2.154 251 K HA 0.339 4.660 4.320 0.001 0.000 0.264 251 K C 0.352 176.932 176.600 -0.033 0.000 1.008 251 K CA -0.291 55.969 56.287 -0.044 0.000 0.937 251 K CB 1.330 33.783 32.500 -0.077 0.000 1.002 251 K HN -0.082 nan 8.250 nan 0.000 0.469 252 R N 0.287 120.764 120.500 -0.039 0.000 2.589 252 R HA 0.221 4.561 4.340 0.001 0.000 0.293 252 R C 1.060 177.323 176.300 -0.062 0.000 0.963 252 R CA -0.441 55.631 56.100 -0.046 0.000 0.905 252 R CB 1.345 31.623 30.300 -0.038 0.000 1.144 252 R HN 0.563 nan 8.270 nan 0.000 0.459 253 S N 1.417 117.039 115.700 -0.129 0.000 2.382 253 S HA -0.150 4.321 4.470 0.001 0.000 0.228 253 S C 1.747 176.295 174.600 -0.087 0.000 1.027 253 S CA 1.014 59.120 58.200 -0.157 0.000 0.991 253 S CB -0.170 62.685 63.200 -0.575 0.000 0.823 253 S HN 0.610 nan 8.310 nan 0.000 0.469 254 I N 1.975 122.474 120.570 -0.118 0.000 2.530 254 I HA -0.204 3.967 4.170 0.001 0.000 0.257 254 I C 0.897 177.153 176.117 0.232 0.000 1.179 254 I CA 1.067 62.489 61.300 0.204 0.000 1.440 254 I CB -0.039 38.037 38.000 0.127 0.000 1.087 254 I HN 0.215 nan 8.210 nan 0.000 0.440 255 N N 0.218 118.978 118.700 0.100 0.000 2.280 255 N HA 0.230 4.971 4.740 0.001 0.000 0.192 255 N C -0.154 175.390 175.510 0.056 0.000 1.109 255 N CA 0.215 53.280 53.050 0.026 0.000 0.855 255 N CB 0.485 38.964 38.487 -0.013 0.000 0.974 255 N HN 0.269 nan 8.380 nan 0.000 0.482 256 L N 0.715 122.049 121.223 0.185 0.000 2.344 256 L HA 0.356 4.696 4.340 0.001 0.000 0.272 256 L C 0.139 177.251 176.870 0.403 0.000 1.035 256 L CA -0.975 53.964 54.840 0.164 0.000 0.807 256 L CB 1.264 43.272 42.059 -0.085 0.000 1.237 256 L HN 0.021 nan 8.230 nan 0.000 0.442 257 D N -0.938 119.636 120.400 0.290 0.000 2.650 257 D HA 0.131 4.772 4.640 0.001 0.000 0.255 257 D C 0.632 177.195 176.300 0.439 0.000 1.135 257 D CA -0.636 53.597 54.000 0.388 0.000 1.099 257 D CB 0.394 41.332 40.800 0.230 0.000 1.273 257 D HN 0.565 nan 8.370 nan 0.000 0.628 258 E N 0.219 120.655 120.200 0.393 0.000 2.153 258 E HA -0.233 4.118 4.350 0.001 0.000 0.194 258 E C 0.783 177.612 176.600 0.381 0.000 0.988 258 E CA 0.928 57.614 56.400 0.477 0.000 0.811 258 E CB -0.493 29.378 29.700 0.285 0.000 0.746 258 E HN 0.392 nan 8.360 nan 0.000 0.466 259 N N 1.653 120.477 118.700 0.206 0.000 2.166 259 N HA -0.120 4.621 4.740 0.001 0.000 0.186 259 N C 1.381 176.951 175.510 0.100 0.000 1.019 259 N CA 1.411 54.535 53.050 0.123 0.000 0.856 259 N CB -0.234 38.291 38.487 0.062 0.000 0.993 259 N HN 0.318 nan 8.380 nan 0.000 0.426 260 D N 0.101 120.541 120.400 0.066 0.000 2.117 260 D HA -0.078 4.563 4.640 0.001 0.000 0.198 260 D C 1.724 177.949 176.300 -0.125 0.000 0.982 260 D CA 0.749 54.693 54.000 -0.094 0.000 0.828 260 D CB -0.324 40.338 40.800 -0.230 0.000 0.967 260 D HN 0.215 nan 8.370 nan 0.000 0.464 261 F N 0.967 120.984 119.950 0.111 0.000 2.259 261 F HA 0.016 4.543 4.527 0.001 0.000 0.298 261 F C 2.434 178.370 175.800 0.227 0.000 1.088 261 F CA 0.338 58.369 58.000 0.052 0.000 1.358 261 F CB -0.386 38.486 39.000 -0.212 0.000 1.040 261 F HN -0.112 nan 8.300 nan 0.000 0.505 262 L N -0.281 121.258 121.223 0.526 0.000 2.046 262 L HA -0.240 4.101 4.340 0.001 0.000 0.208 262 L C 2.389 179.374 176.870 0.192 0.000 1.077 262 L CA 1.450 56.517 54.840 0.380 0.000 0.747 262 L CB -0.510 41.663 42.059 0.191 0.000 0.896 262 L HN 0.061 nan 8.230 nan 0.000 0.432 263 K N -0.431 120.031 120.400 0.102 0.000 2.057 263 K HA -0.208 4.112 4.320 0.001 0.000 0.207 263 K C 2.027 178.620 176.600 -0.011 0.000 1.049 263 K CA 1.128 57.427 56.287 0.021 0.000 0.931 263 K CB -0.227 32.252 32.500 -0.035 0.000 0.714 263 K HN 0.059 nan 8.250 nan 0.000 0.440 264 L N 1.242 122.453 121.223 -0.020 0.000 2.017 264 L HA -0.170 4.171 4.340 0.001 0.000 0.208 264 L C 2.100 179.043 176.870 0.122 0.000 1.073 264 L CA 1.353 56.158 54.840 -0.057 0.000 0.745 264 L CB -0.559 41.493 42.059 -0.011 0.000 0.894 264 L HN 0.117 nan 8.230 nan 0.000 0.432 265 L N -1.173 120.189 121.223 0.231 0.000 2.017 265 L HA -0.182 4.158 4.340 0.001 0.000 0.208 265 L C 2.346 179.346 176.870 0.218 0.000 1.073 265 L CA 1.804 56.829 54.840 0.309 0.000 0.745 265 L CB -0.846 41.404 42.059 0.319 0.000 0.894 265 L HN 0.345 nan 8.230 nan 0.000 0.432 266 L N -0.509 120.791 121.223 0.130 0.000 2.012 266 L HA -0.186 4.154 4.340 0.001 0.000 0.210 266 L C 2.467 179.337 176.870 -0.000 0.000 1.073 266 L CA 1.787 56.665 54.840 0.063 0.000 0.748 266 L CB -0.698 41.391 42.059 0.049 0.000 0.891 266 L HN 0.320 nan 8.230 nan 0.000 0.431 267 E N -0.562 119.599 120.200 -0.064 0.000 2.072 267 E HA -0.208 4.143 4.350 0.001 0.000 0.191 267 E C 2.248 178.707 176.600 -0.235 0.000 0.985 267 E CA 1.532 57.822 56.400 -0.183 0.000 0.801 267 E CB -0.512 29.039 29.700 -0.249 0.000 0.750 267 E HN 0.558 nan 8.360 nan 0.000 0.452 268 F N 1.932 121.823 119.950 -0.098 0.000 2.069 268 F HA -0.206 4.321 4.527 0.001 0.000 0.298 268 F C 2.248 177.913 175.800 -0.226 0.000 1.113 268 F CA 1.308 59.226 58.000 -0.136 0.000 1.214 268 F CB -0.410 38.638 39.000 0.079 0.000 0.978 268 F HN 0.075 nan 8.300 nan 0.000 0.474 269 N N -0.080 118.604 118.700 -0.027 0.000 2.166 269 N HA -0.213 4.528 4.740 0.001 0.000 0.186 269 N C 1.748 177.154 175.510 -0.174 0.000 1.019 269 N CA 0.837 53.693 53.050 -0.323 0.000 0.856 269 N CB -0.192 38.156 38.487 -0.233 0.000 0.993 269 N HN 0.207 nan 8.380 nan 0.000 0.426 270 K N 1.600 121.957 120.400 -0.072 0.000 2.152 270 K HA -0.099 4.222 4.320 0.001 0.000 0.206 270 K C 1.226 177.828 176.600 0.004 0.000 1.048 270 K CA 1.186 57.459 56.287 -0.023 0.000 0.933 270 K CB 0.175 32.643 32.500 -0.052 0.000 0.721 270 K HN 0.073 nan 8.250 nan 0.000 0.447 271 K N -1.068 119.301 120.400 -0.052 0.000 2.444 271 K HA 0.050 4.371 4.320 0.001 0.000 0.193 271 K C 0.595 177.345 176.600 0.249 0.000 1.024 271 K CA 0.537 56.835 56.287 0.018 0.000 1.077 271 K CB 0.578 32.876 32.500 -0.337 0.000 0.833 271 K HN 0.422 nan 8.250 nan 0.000 0.517 272 G N 1.871 110.740 108.800 0.115 0.000 2.148 272 G HA2 -0.260 3.701 3.960 0.001 0.000 0.254 272 G HA3 -0.260 3.701 3.960 0.001 0.000 0.254 272 G C 0.048 174.996 174.900 0.079 0.000 0.981 272 G CA -0.169 44.970 45.100 0.065 0.000 0.670 272 G HN 0.260 nan 8.290 nan 0.000 0.528 273 I N 2.188 122.719 120.570 -0.066 0.000 2.297 273 I HA 0.379 4.549 4.170 0.001 0.000 0.291 273 I C 0.440 176.221 176.117 -0.560 0.000 1.033 273 I CA -0.686 60.543 61.300 -0.120 0.000 1.253 273 I CB 0.617 38.580 38.000 -0.062 0.000 1.396 273 I HN 0.069 nan 8.210 nan 0.000 0.476 274 H N 5.907 124.735 119.070 -0.404 0.000 2.569 274 H HA 0.406 4.963 4.556 0.002 0.000 0.357 274 H C -1.104 173.961 175.328 -0.438 0.000 1.153 274 H CA -0.589 55.245 56.048 -0.357 0.000 1.193 274 H CB 2.106 31.711 29.762 -0.261 0.000 1.602 274 H HN 0.317 nan 8.280 nan 0.000 0.523 275 F N 2.856 122.899 119.950 0.156 0.000 2.334 275 F HA 0.273 4.800 4.527 0.001 0.000 0.367 275 F C -0.110 175.833 175.800 0.239 0.000 1.115 275 F CA -0.459 57.622 58.000 0.135 0.000 1.116 275 F CB 0.390 39.417 39.000 0.045 0.000 1.230 275 F HN 0.324 nan 8.300 nan 0.000 0.484 276 F N 0.000 120.045 119.950 0.159 0.000 2.286 276 F HA 0.000 4.527 4.527 0.001 0.000 0.279 276 F CA 0.000 58.075 58.000 0.126 0.000 1.383 276 F CB 0.000 39.070 39.000 0.117 0.000 1.145 276 F HN 0.000 nan 8.300 nan 0.000 0.574