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 2qm8_1_A DATA FIRST_RESID 4 DATA SEQUENCE TLPDXDTLRE RLLAGDRAAL ARAITLAESR RADHRAAVRD LIDAVLPQTG DATA SEQUENCE RAIRVGITGV PGVGKSTTID ALGSLLTAAG HKVAVLAVDP SSTRTGGSIL DATA SEQUENCE GDKTRXARLA IDRNAFIRPS PSSGTLGGVA AKTRETXLLC EAAGFDVILV DATA SEQUENCE ETVGVGQSET AVADLTDFFL VLXLPGAXXX XXXIKKGIFE LADXIAVNKA DATA SEQUENCE DDGDGERRAS AAASEYRAAL HILTPPSATW TPPVVTISGL HGKGLDSLWS DATA SEQUENCE RIEDHRSKLT ATGEIAGKRR EQDVKWXWAL VHERLHQRLV GSAEVRQATA DATA SEQUENCE EAERAVAGGE HSPAAGADAI ATLIGL 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.731 174.700 0.052 0.000 1.109 4 T CA 0.000 62.148 62.100 0.080 0.000 1.349 4 T CB 0.000 68.945 68.868 0.128 0.000 0.612 5 L N 4.956 126.181 121.223 0.004 0.000 2.360 5 L HA 0.540 4.881 4.340 0.000 0.000 0.276 5 L C -2.147 174.657 176.870 -0.110 0.000 1.121 5 L CA -1.190 53.532 54.840 -0.196 0.000 0.845 5 L CB 0.412 42.363 42.059 -0.180 0.000 1.143 5 L HN 0.134 nan 8.230 nan 0.000 0.452 6 P HA 0.068 nan 4.420 nan 0.000 0.270 6 P C -0.566 176.700 177.300 -0.058 0.000 1.223 6 P CA -0.362 62.697 63.100 -0.069 0.000 0.785 6 P CB 0.347 32.007 31.700 -0.067 0.000 0.923 10 T N 2.215 116.759 114.554 -0.017 0.000 2.708 10 T HA -0.058 4.292 4.350 0.000 0.000 0.266 10 T C 2.115 176.805 174.700 -0.017 0.000 1.037 10 T CA 0.985 63.076 62.100 -0.015 0.000 1.146 10 T CB -0.167 68.692 68.868 -0.014 0.000 0.865 10 T HN 0.069 nan 8.240 nan 0.000 0.435 11 L N 0.673 121.884 121.223 -0.020 0.000 2.012 11 L HA -0.127 4.213 4.340 0.000 0.000 0.210 11 L C 2.833 179.691 176.870 -0.020 0.000 1.073 11 L CA 1.580 56.408 54.840 -0.021 0.000 0.748 11 L CB -0.257 41.786 42.059 -0.028 0.000 0.891 11 L HN 0.145 nan 8.230 nan 0.000 0.431 12 R N -0.136 120.351 120.500 -0.020 0.000 2.083 12 R HA -0.225 4.115 4.340 0.000 0.000 0.237 12 R C 2.100 178.389 176.300 -0.017 0.000 1.137 12 R CA 2.176 58.264 56.100 -0.019 0.000 0.951 12 R CB -0.253 30.036 30.300 -0.018 0.000 0.851 12 R HN 0.495 nan 8.270 nan 0.000 0.434 13 E N -0.330 119.860 120.200 -0.016 0.000 2.110 13 E HA -0.186 4.165 4.350 0.000 0.000 0.193 13 E C 2.250 178.840 176.600 -0.017 0.000 0.988 13 E CA 1.087 57.478 56.400 -0.016 0.000 0.804 13 E CB 0.002 29.694 29.700 -0.014 0.000 0.745 13 E HN 0.363 nan 8.360 nan 0.000 0.458 14 R N 0.606 121.097 120.500 -0.016 0.000 2.073 14 R HA -0.102 4.238 4.340 0.000 0.000 0.234 14 R C 2.602 178.890 176.300 -0.019 0.000 1.134 14 R CA 0.927 57.018 56.100 -0.015 0.000 0.952 14 R CB -0.480 29.813 30.300 -0.012 0.000 0.850 14 R HN 0.172 nan 8.270 nan 0.000 0.433 15 L N 1.131 122.342 121.223 -0.019 0.000 2.012 15 L HA -0.197 4.144 4.340 0.000 0.000 0.210 15 L C 2.072 178.927 176.870 -0.025 0.000 1.073 15 L CA 1.475 56.300 54.840 -0.024 0.000 0.748 15 L CB -0.169 41.875 42.059 -0.025 0.000 0.891 15 L HN 0.204 nan 8.230 nan 0.000 0.431 16 L N -0.342 120.867 121.223 -0.022 0.000 2.275 16 L HA -0.125 4.215 4.340 0.000 0.000 0.215 16 L C 2.325 179.177 176.870 -0.030 0.000 1.119 16 L CA 0.764 55.590 54.840 -0.023 0.000 0.790 16 L CB -0.579 41.469 42.059 -0.019 0.000 0.919 16 L HN 0.345 nan 8.230 nan 0.000 0.443 17 A N -0.485 122.317 122.820 -0.030 0.000 2.278 17 A HA 0.351 4.671 4.320 0.000 0.000 0.212 17 A C 1.635 179.191 177.584 -0.047 0.000 1.213 17 A CA 0.591 52.607 52.037 -0.035 0.000 0.840 17 A CB -0.430 18.553 19.000 -0.027 0.000 0.866 17 A HN 0.482 nan 8.150 nan 0.000 0.489 18 G N -0.125 108.643 108.800 -0.053 0.000 2.136 18 G HA2 -0.243 3.718 3.960 0.000 0.000 0.242 18 G HA3 -0.243 3.718 3.960 0.000 0.000 0.242 18 G C -0.089 174.783 174.900 -0.046 0.000 0.989 18 G CA 0.214 45.269 45.100 -0.075 0.000 0.682 18 G HN 0.588 nan 8.290 nan 0.000 0.522 19 D N 0.252 120.636 120.400 -0.026 0.000 2.349 19 D HA 0.161 4.801 4.640 0.000 0.000 0.266 19 D C 1.595 177.900 176.300 0.008 0.000 1.293 19 D CA -0.309 53.686 54.000 -0.007 0.000 0.926 19 D CB 0.332 41.128 40.800 -0.007 0.000 1.090 19 D HN 0.433 nan 8.370 nan 0.000 0.502 20 R N 3.457 123.979 120.500 0.037 0.000 2.091 20 R HA -0.203 4.137 4.340 0.000 0.000 0.238 20 R C 1.741 178.099 176.300 0.096 0.000 1.136 20 R CA 1.627 57.777 56.100 0.084 0.000 0.959 20 R CB -0.064 30.331 30.300 0.157 0.000 0.856 20 R HN 0.495 nan 8.270 nan 0.000 0.437 21 A N 0.555 123.420 122.820 0.076 0.000 1.930 21 A HA -0.064 4.256 4.320 0.000 0.000 0.217 21 A C 2.321 179.935 177.584 0.050 0.000 1.175 21 A CA 1.532 53.612 52.037 0.071 0.000 0.627 21 A CB -0.608 18.421 19.000 0.048 0.000 0.815 21 A HN 0.541 nan 8.150 nan 0.000 0.443 22 A N -0.314 122.521 122.820 0.025 0.000 1.902 22 A HA -0.028 4.292 4.320 0.000 0.000 0.217 22 A C 2.124 179.708 177.584 0.000 0.000 1.181 22 A CA 1.720 53.761 52.037 0.007 0.000 0.623 22 A CB -0.633 18.363 19.000 -0.005 0.000 0.818 22 A HN 0.731 nan 8.150 nan 0.000 0.443 23 L N -0.073 121.138 121.223 -0.021 0.000 2.017 23 L HA -0.082 4.258 4.340 0.000 0.000 0.208 23 L C 2.638 179.516 176.870 0.014 0.000 1.073 23 L CA 2.376 57.169 54.840 -0.078 0.000 0.745 23 L CB -0.928 40.977 42.059 -0.256 0.000 0.894 23 L HN 0.336 nan 8.230 nan 0.000 0.432 24 A N -0.434 122.460 122.820 0.124 0.000 1.908 24 A HA -0.266 4.054 4.320 0.000 0.000 0.218 24 A C 2.456 180.105 177.584 0.109 0.000 1.181 24 A CA 1.914 54.084 52.037 0.221 0.000 0.627 24 A CB -0.640 18.494 19.000 0.223 0.000 0.818 24 A HN 0.501 nan 8.150 nan 0.000 0.445 25 R N 0.041 120.580 120.500 0.064 0.000 2.092 25 R HA 0.056 4.396 4.340 0.000 0.000 0.231 25 R C 2.129 178.443 176.300 0.023 0.000 1.119 25 R CA 1.768 57.890 56.100 0.036 0.000 0.970 25 R CB -0.830 29.480 30.300 0.017 0.000 0.864 25 R HN 0.378 nan 8.270 nan 0.000 0.440 26 A N 0.459 123.289 122.820 0.015 0.000 1.902 26 A HA -0.093 4.227 4.320 0.000 0.000 0.217 26 A C 2.251 179.846 177.584 0.018 0.000 1.181 26 A CA 1.607 53.646 52.037 0.003 0.000 0.623 26 A CB -0.583 18.411 19.000 -0.010 0.000 0.818 26 A HN 0.370 nan 8.150 nan 0.000 0.443 27 I N 0.278 120.871 120.570 0.039 0.000 2.226 27 I HA -0.238 3.932 4.170 0.000 0.000 0.245 27 I C 2.873 179.015 176.117 0.041 0.000 1.100 27 I CA 1.837 63.167 61.300 0.049 0.000 1.374 27 I CB -0.528 37.533 38.000 0.101 0.000 1.057 27 I HN 0.563 nan 8.210 nan 0.000 0.413 28 T N -0.537 114.045 114.554 0.046 0.000 2.867 28 T HA -0.093 4.257 4.350 0.000 0.000 0.268 28 T C 1.867 176.598 174.700 0.052 0.000 1.057 28 T CA 0.829 62.955 62.100 0.043 0.000 1.136 28 T CB -0.639 68.254 68.868 0.042 0.000 0.874 28 T HN 0.266 nan 8.240 nan 0.000 0.466 29 L N 0.886 122.138 121.223 0.048 0.000 2.131 29 L HA 0.048 4.389 4.340 0.000 0.000 0.210 29 L C 3.240 180.151 176.870 0.069 0.000 1.092 29 L CA 1.096 55.975 54.840 0.065 0.000 0.759 29 L CB -0.656 41.406 42.059 0.004 0.000 0.903 29 L HN 0.414 nan 8.230 nan 0.000 0.435 30 A N 0.358 123.202 122.820 0.040 0.000 2.067 30 A HA -0.172 4.148 4.320 0.000 0.000 0.219 30 A C 1.963 179.564 177.584 0.029 0.000 1.158 30 A CA 1.436 53.491 52.037 0.030 0.000 0.661 30 A CB -0.378 18.630 19.000 0.013 0.000 0.801 30 A HN 0.645 nan 8.150 nan 0.000 0.452 31 E N -0.389 119.831 120.200 0.032 0.000 2.476 31 E HA 0.205 4.555 4.350 0.000 0.000 0.196 31 E C 0.433 177.049 176.600 0.027 0.000 1.029 31 E CA 0.171 56.585 56.400 0.023 0.000 0.896 31 E CB -0.150 29.558 29.700 0.014 0.000 1.012 31 E HN 0.253 nan 8.360 nan 0.000 0.475 32 S N 0.862 116.590 115.700 0.046 0.000 2.568 32 S HA 0.031 4.501 4.470 0.000 0.000 0.282 32 S C 1.172 175.767 174.600 -0.008 0.000 1.338 32 S CA -0.482 57.737 58.200 0.032 0.000 1.045 32 S CB 0.735 63.986 63.200 0.086 0.000 0.873 32 S HN 0.235 nan 8.310 nan 0.000 0.516 33 R N 2.324 122.800 120.500 -0.041 0.000 2.237 33 R HA 0.055 4.395 4.340 0.000 0.000 0.219 33 R C 0.303 176.561 176.300 -0.070 0.000 1.080 33 R CA 0.798 56.869 56.100 -0.048 0.000 0.995 33 R CB -0.237 30.033 30.300 -0.050 0.000 0.875 33 R HN 0.590 nan 8.270 nan 0.000 0.462 34 R N 0.096 120.517 120.500 -0.131 0.000 2.229 34 R HA 0.290 4.630 4.340 0.000 0.000 0.328 34 R C 0.988 177.260 176.300 -0.046 0.000 1.009 34 R CA -0.038 55.969 56.100 -0.155 0.000 0.864 34 R CB 1.303 31.361 30.300 -0.404 0.000 1.085 34 R HN -0.030 nan 8.270 nan 0.000 0.453 35 A N 3.209 126.019 122.820 -0.016 0.000 1.940 35 A HA -0.248 4.072 4.320 0.000 0.000 0.219 35 A C 1.548 179.162 177.584 0.049 0.000 1.176 35 A CA 2.005 54.053 52.037 0.017 0.000 0.631 35 A CB -0.326 18.681 19.000 0.012 0.000 0.814 35 A HN 0.874 nan 8.150 nan 0.000 0.446 36 D N -1.029 119.410 120.400 0.065 0.000 2.178 36 D HA -0.188 4.452 4.640 0.000 0.000 0.202 36 D C 1.568 177.973 176.300 0.174 0.000 0.974 36 D CA 1.646 55.710 54.000 0.107 0.000 0.841 36 D CB -1.033 39.833 40.800 0.110 0.000 0.953 36 D HN 0.736 nan 8.370 nan 0.000 0.478 37 H N 0.386 119.457 119.070 0.002 0.000 2.357 37 H HA 0.115 4.672 4.556 0.000 0.000 0.301 37 H C 2.190 177.518 175.328 0.001 0.000 1.082 37 H CA 0.920 56.969 56.048 0.002 0.000 1.342 37 H CB 0.325 30.088 29.762 0.003 0.000 1.389 37 H HN 0.116 nan 8.280 nan 0.000 0.511 38 R N 0.558 121.139 120.500 0.134 0.000 2.092 38 R HA -0.039 4.301 4.340 0.000 0.000 0.231 38 R C 2.555 178.880 176.300 0.042 0.000 1.119 38 R CA 0.821 56.962 56.100 0.068 0.000 0.970 38 R CB -0.151 30.178 30.300 0.049 0.000 0.864 38 R HN 0.207 nan 8.270 nan 0.000 0.440 39 A N 1.505 124.351 122.820 0.044 0.000 1.933 39 A HA -0.075 4.246 4.320 0.000 0.000 0.218 39 A C 2.393 179.985 177.584 0.014 0.000 1.175 39 A CA 1.573 53.624 52.037 0.024 0.000 0.628 39 A CB -0.522 18.493 19.000 0.026 0.000 0.814 39 A HN 0.374 nan 8.150 nan 0.000 0.444 40 A N -0.526 122.302 122.820 0.014 0.000 1.933 40 A HA 0.009 4.329 4.320 0.000 0.000 0.218 40 A C 2.190 179.766 177.584 -0.014 0.000 1.175 40 A CA 1.772 53.803 52.037 -0.010 0.000 0.628 40 A CB -0.827 18.150 19.000 -0.038 0.000 0.814 40 A HN 0.395 nan 8.150 nan 0.000 0.444 41 V N -0.084 119.826 119.914 -0.008 0.000 2.427 41 V HA -0.229 3.892 4.120 0.000 0.000 0.248 41 V C 2.583 178.672 176.094 -0.008 0.000 1.051 41 V CA 2.010 64.305 62.300 -0.009 0.000 1.048 41 V CB -0.828 30.995 31.823 -0.001 0.000 0.666 41 V HN 0.502 nan 8.190 nan 0.000 0.456 42 R N 0.028 120.526 120.500 -0.003 0.000 2.081 42 R HA -0.170 4.170 4.340 0.000 0.000 0.235 42 R C 2.127 178.422 176.300 -0.009 0.000 1.131 42 R CA 1.826 57.922 56.100 -0.006 0.000 0.960 42 R CB -0.495 29.802 30.300 -0.004 0.000 0.856 42 R HN 0.510 nan 8.270 nan 0.000 0.436 43 D N 0.959 121.354 120.400 -0.009 0.000 2.104 43 D HA -0.196 4.444 4.640 0.000 0.000 0.194 43 D C 1.896 178.189 176.300 -0.012 0.000 0.994 43 D CA 0.927 54.920 54.000 -0.011 0.000 0.830 43 D CB -0.315 40.479 40.800 -0.010 0.000 0.959 43 D HN 0.124 nan 8.370 nan 0.000 0.452 44 L N 0.486 121.701 121.223 -0.014 0.000 2.012 44 L HA -0.193 4.147 4.340 0.000 0.000 0.210 44 L C 2.361 179.223 176.870 -0.013 0.000 1.073 44 L CA 1.209 56.040 54.840 -0.015 0.000 0.748 44 L CB -0.175 41.872 42.059 -0.019 0.000 0.891 44 L HN 0.007 nan 8.230 nan 0.000 0.431 45 I N -0.287 120.276 120.570 -0.013 0.000 2.179 45 I HA -0.323 3.847 4.170 0.000 0.000 0.242 45 I C 2.162 178.273 176.117 -0.009 0.000 1.088 45 I CA 1.644 62.938 61.300 -0.011 0.000 1.357 45 I CB -0.444 37.549 38.000 -0.012 0.000 1.051 45 I HN 0.367 nan 8.210 nan 0.000 0.409 46 D N 0.866 121.260 120.400 -0.010 0.000 2.144 46 D HA -0.157 4.483 4.640 0.000 0.000 0.199 46 D C 2.157 178.451 176.300 -0.009 0.000 0.984 46 D CA 1.443 55.436 54.000 -0.010 0.000 0.834 46 D CB 0.063 40.855 40.800 -0.013 0.000 0.955 46 D HN 0.306 nan 8.370 nan 0.000 0.465 47 A N -0.016 122.798 122.820 -0.010 0.000 1.933 47 A HA -0.105 4.216 4.320 0.000 0.000 0.218 47 A C 2.221 179.800 177.584 -0.008 0.000 1.175 47 A CA 1.881 53.913 52.037 -0.009 0.000 0.628 47 A CB -0.600 18.393 19.000 -0.011 0.000 0.814 47 A HN 0.334 nan 8.150 nan 0.000 0.444 48 V N -2.954 116.956 119.914 -0.008 0.000 3.647 48 V HA 0.181 4.302 4.120 0.000 0.000 0.279 48 V C 1.793 177.886 176.094 -0.002 0.000 1.314 48 V CA 0.700 62.997 62.300 -0.006 0.000 1.125 48 V CB -0.474 31.345 31.823 -0.008 0.000 0.907 48 V HN 0.238 nan 8.190 nan 0.000 0.434 49 L N 1.644 122.866 121.223 -0.002 0.000 2.051 49 L HA -0.013 4.327 4.340 0.000 0.000 0.214 49 L C -0.103 176.770 176.870 0.005 0.000 1.076 49 L CA 2.656 57.497 54.840 0.002 0.000 0.758 49 L CB -1.359 40.700 42.059 0.001 0.000 0.890 49 L HN 0.333 nan 8.230 nan 0.000 0.433 50 P HA -0.130 nan 4.420 nan 0.000 0.225 50 P C 1.019 178.322 177.300 0.005 0.000 1.148 50 P CA 0.967 64.069 63.100 0.004 0.000 0.779 50 P CB 0.065 31.766 31.700 0.001 0.000 0.780 51 Q N -1.199 118.603 119.800 0.004 0.000 2.360 51 Q HA 0.061 4.401 4.340 0.000 0.000 0.202 51 Q C 0.868 176.875 176.000 0.012 0.000 0.915 51 Q CA 0.370 56.176 55.803 0.005 0.000 0.943 51 Q CB -0.607 28.130 28.738 -0.000 0.000 1.064 51 Q HN 0.303 nan 8.270 nan 0.000 0.511 52 T N -4.997 109.566 114.554 0.015 0.000 2.897 52 T HA 0.591 4.941 4.350 0.000 0.000 0.278 52 T C 1.181 175.898 174.700 0.028 0.000 0.981 52 T CA -0.104 62.010 62.100 0.023 0.000 0.973 52 T CB 1.491 70.371 68.868 0.021 0.000 1.092 52 T HN 0.283 nan 8.240 nan 0.000 0.543 53 G N 0.803 109.625 108.800 0.037 0.000 2.199 53 G HA2 -0.264 3.697 3.960 0.000 0.000 0.254 53 G HA3 -0.264 3.697 3.960 0.000 0.000 0.254 53 G C 0.423 175.350 174.900 0.044 0.000 0.982 53 G CA 0.143 45.267 45.100 0.041 0.000 0.632 53 G HN 0.873 nan 8.290 nan 0.000 0.529 54 R N 0.742 121.268 120.500 0.044 0.000 4.518 54 R HA 0.627 4.967 4.340 0.000 0.000 0.243 54 R C 0.402 176.741 176.300 0.066 0.000 1.720 54 R CA 0.666 56.794 56.100 0.047 0.000 1.526 54 R CB 0.346 30.667 30.300 0.036 0.000 1.425 54 R HN 0.672 nan 8.270 nan 0.000 0.787 55 A N 0.821 123.685 122.820 0.074 0.000 2.587 55 A HA 0.527 4.847 4.320 0.000 0.000 0.293 55 A C -0.659 176.978 177.584 0.089 0.000 1.087 55 A CA -0.821 51.274 52.037 0.096 0.000 0.692 55 A CB 1.210 20.274 19.000 0.106 0.000 1.291 55 A HN 0.318 nan 8.150 nan 0.000 0.407 56 I N 1.333 121.967 120.570 0.106 0.000 2.371 56 I HA 0.299 4.470 4.170 0.000 0.000 0.290 56 I C 0.242 176.421 176.117 0.104 0.000 1.028 56 I CA -0.025 61.324 61.300 0.081 0.000 1.345 56 I CB 0.916 38.956 38.000 0.066 0.000 1.407 56 I HN 0.560 nan 8.210 nan 0.000 0.501 57 R N 5.552 126.103 120.500 0.085 0.000 2.265 57 R HA 0.605 4.945 4.340 0.000 0.000 0.328 57 R C -1.245 175.122 176.300 0.112 0.000 0.969 57 R CA -0.595 55.566 56.100 0.101 0.000 0.832 57 R CB 1.829 32.186 30.300 0.096 0.000 1.139 57 R HN 0.353 nan 8.270 nan 0.000 0.457 58 V N 2.244 122.234 119.914 0.126 0.000 2.444 58 V HA 0.509 4.629 4.120 0.000 0.000 0.294 58 V C 0.449 176.628 176.094 0.142 0.000 1.022 58 V CA -0.908 61.477 62.300 0.142 0.000 0.850 58 V CB 1.939 33.836 31.823 0.124 0.000 0.992 58 V HN 0.923 nan 8.190 nan 0.000 0.426 59 G N 4.695 113.608 108.800 0.188 0.000 2.377 59 G HA2 0.742 4.702 3.960 0.000 0.000 0.299 59 G HA3 0.742 4.702 3.960 0.000 0.000 0.299 59 G C -0.828 174.019 174.900 -0.088 0.000 1.150 59 G CA -0.409 44.795 45.100 0.174 0.000 0.847 59 G HN 0.614 nan 8.290 nan 0.000 0.501 60 I N 0.903 121.394 120.570 -0.132 0.000 2.499 60 I HA 0.432 4.602 4.170 0.000 0.000 0.288 60 I C -0.040 175.930 176.117 -0.245 0.000 1.048 60 I CA -0.554 60.601 61.300 -0.242 0.000 1.062 60 I CB 2.630 40.573 38.000 -0.095 0.000 1.238 60 I HN 0.499 nan 8.210 nan 0.000 0.426 61 T N 3.353 117.687 114.554 -0.366 0.000 2.887 61 T HA 0.931 5.281 4.350 0.000 0.000 0.292 61 T C -0.804 173.801 174.700 -0.159 0.000 1.087 61 T CA -0.564 61.420 62.100 -0.193 0.000 1.009 61 T CB 2.159 70.970 68.868 -0.095 0.000 1.203 61 T HN 0.990 nan 8.240 nan 0.000 0.518 62 G N 0.552 109.296 108.800 -0.093 0.000 2.402 62 G HA2 0.410 4.371 3.960 0.000 0.000 0.301 62 G HA3 0.410 4.371 3.960 0.000 0.000 0.301 62 G C -1.100 173.769 174.900 -0.051 0.000 1.615 62 G CA -0.222 44.827 45.100 -0.084 0.000 0.889 62 G HN 0.857 nan 8.290 nan 0.000 0.647 63 V N 1.945 121.833 119.914 -0.044 0.000 2.763 63 V HA 0.404 4.524 4.120 0.000 0.000 0.306 63 V C -1.499 174.585 176.094 -0.017 0.000 1.059 63 V CA -0.842 61.444 62.300 -0.023 0.000 1.138 63 V CB 0.859 32.673 31.823 -0.014 0.000 0.940 63 V HN 0.640 nan 8.190 nan 0.000 0.489 64 P HA 0.179 nan 4.420 nan 0.000 0.264 64 P C 0.746 178.042 177.300 -0.006 0.000 1.179 64 P CA 1.517 64.611 63.100 -0.010 0.000 0.763 64 P CB 0.320 32.017 31.700 -0.006 0.000 0.806 65 G N 1.283 110.078 108.800 -0.008 0.000 2.199 65 G HA2 -0.306 3.655 3.960 0.000 0.000 0.254 65 G HA3 -0.306 3.655 3.960 0.000 0.000 0.254 65 G C 0.909 175.808 174.900 -0.003 0.000 0.982 65 G CA 0.152 45.249 45.100 -0.004 0.000 0.632 65 G HN 0.555 nan 8.290 nan 0.000 0.529 66 V N 0.737 120.647 119.914 -0.007 0.000 3.141 66 V HA 0.426 4.547 4.120 0.000 0.000 0.265 66 V C 1.969 178.058 176.094 -0.009 0.000 1.126 66 V CA 2.730 65.027 62.300 -0.005 0.000 1.141 66 V CB -0.334 31.480 31.823 -0.015 0.000 0.743 66 V HN 2.282 nan 8.190 nan 0.000 0.492 67 G N 0.260 109.051 108.800 -0.015 0.000 2.207 67 G HA2 -0.277 3.684 3.960 0.000 0.000 0.216 67 G HA3 -0.277 3.684 3.960 0.000 0.000 0.216 67 G C 0.585 175.470 174.900 -0.025 0.000 1.053 67 G CA 0.549 45.636 45.100 -0.021 0.000 0.764 67 G HN 0.482 nan 8.290 nan 0.000 0.495 68 K N 0.126 120.509 120.400 -0.028 0.000 2.026 68 K HA -0.017 4.304 4.320 0.000 0.000 0.208 68 K C 2.740 179.320 176.600 -0.033 0.000 1.048 68 K CA 2.030 58.297 56.287 -0.033 0.000 0.929 68 K CB -0.219 32.259 32.500 -0.036 0.000 0.713 68 K HN 0.338 nan 8.250 nan 0.000 0.439 69 S N -0.223 115.457 115.700 -0.033 0.000 2.368 69 S HA -0.120 4.350 4.470 0.000 0.000 0.225 69 S C 1.882 176.460 174.600 -0.037 0.000 1.030 69 S CA 1.725 59.904 58.200 -0.035 0.000 0.999 69 S CB -0.347 62.833 63.200 -0.034 0.000 0.844 69 S HN 0.417 nan 8.310 nan 0.000 0.459 70 T N 1.859 116.391 114.554 -0.038 0.000 2.720 70 T HA -0.103 4.248 4.350 0.000 0.000 0.268 70 T C 2.035 176.711 174.700 -0.041 0.000 1.037 70 T CA 1.802 63.876 62.100 -0.043 0.000 1.144 70 T CB -0.660 68.178 68.868 -0.050 0.000 0.864 70 T HN 0.429 nan 8.240 nan 0.000 0.444 71 T N 1.903 116.437 114.554 -0.034 0.000 2.777 71 T HA 0.090 4.440 4.350 0.000 0.000 0.266 71 T C 2.002 176.683 174.700 -0.031 0.000 1.040 71 T CA 0.804 62.888 62.100 -0.026 0.000 1.141 71 T CB -0.346 68.512 68.868 -0.016 0.000 0.868 71 T HN 0.310 nan 8.240 nan 0.000 0.444 72 I N 1.186 121.735 120.570 -0.035 0.000 2.226 72 I HA -0.163 4.008 4.170 0.000 0.000 0.245 72 I C 2.456 178.543 176.117 -0.051 0.000 1.100 72 I CA 1.276 62.551 61.300 -0.041 0.000 1.374 72 I CB -0.330 37.648 38.000 -0.038 0.000 1.057 72 I HN 0.186 nan 8.210 nan 0.000 0.413 73 D N 0.921 121.294 120.400 -0.046 0.000 2.117 73 D HA -0.178 4.463 4.640 0.000 0.000 0.197 73 D C 2.174 178.444 176.300 -0.050 0.000 0.987 73 D CA 1.599 55.571 54.000 -0.046 0.000 0.829 73 D CB 0.081 40.856 40.800 -0.041 0.000 0.961 73 D HN 0.305 nan 8.370 nan 0.000 0.460 74 A N -0.082 122.710 122.820 -0.047 0.000 1.873 74 A HA -0.076 4.244 4.320 0.000 0.000 0.215 74 A C 2.158 179.705 177.584 -0.062 0.000 1.186 74 A CA 1.374 53.384 52.037 -0.045 0.000 0.616 74 A CB -0.909 18.070 19.000 -0.034 0.000 0.823 74 A HN 0.371 nan 8.150 nan 0.000 0.442 75 L N 0.085 121.263 121.223 -0.074 0.000 2.027 75 L HA 0.043 4.384 4.340 0.000 0.000 0.206 75 L C 2.388 179.142 176.870 -0.195 0.000 1.074 75 L CA 2.382 57.147 54.840 -0.124 0.000 0.745 75 L CB -1.093 40.906 42.059 -0.100 0.000 0.898 75 L HN 0.288 nan 8.230 nan 0.000 0.433 76 G N -1.428 107.282 108.800 -0.151 0.000 2.440 76 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 76 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 76 G C 1.585 176.418 174.900 -0.113 0.000 1.154 76 G CA 0.947 45.959 45.100 -0.146 0.000 0.767 76 G HN 0.481 nan 8.290 nan 0.000 0.552 77 S N 0.251 115.901 115.700 -0.082 0.000 2.383 77 S HA 0.049 4.519 4.470 0.000 0.000 0.227 77 S C 2.285 176.847 174.600 -0.064 0.000 1.026 77 S CA 0.545 58.711 58.200 -0.057 0.000 0.981 77 S CB -0.179 62.996 63.200 -0.041 0.000 0.818 77 S HN 0.311 nan 8.310 nan 0.000 0.472 78 L N 0.881 122.051 121.223 -0.088 0.000 2.046 78 L HA -0.097 4.243 4.340 0.000 0.000 0.208 78 L C 2.183 178.991 176.870 -0.105 0.000 1.077 78 L CA 1.080 55.868 54.840 -0.087 0.000 0.747 78 L CB -0.521 41.479 42.059 -0.098 0.000 0.896 78 L HN 0.306 nan 8.230 nan 0.000 0.432 79 L N -0.619 120.492 121.223 -0.186 0.000 2.056 79 L HA -0.173 4.167 4.340 0.000 0.000 0.207 79 L C 2.819 179.694 176.870 0.008 0.000 1.078 79 L CA 1.829 56.565 54.840 -0.174 0.000 0.749 79 L CB -0.822 40.965 42.059 -0.452 0.000 0.901 79 L HN 0.441 nan 8.230 nan 0.000 0.433 80 T N -2.866 111.675 114.554 -0.022 0.000 2.904 80 T HA -0.053 4.297 4.350 0.000 0.000 0.267 80 T C 1.944 176.638 174.700 -0.011 0.000 1.059 80 T CA 0.771 62.875 62.100 0.007 0.000 1.137 80 T CB -0.326 68.548 68.868 0.010 0.000 0.879 80 T HN 0.276 nan 8.240 nan 0.000 0.467 81 A N 1.871 124.680 122.820 -0.019 0.000 1.978 81 A HA 0.356 4.676 4.320 0.000 0.000 0.220 81 A C 2.580 180.148 177.584 -0.027 0.000 1.170 81 A CA 1.559 53.583 52.037 -0.022 0.000 0.636 81 A CB -1.155 17.833 19.000 -0.021 0.000 0.810 81 A HN 0.785 nan 8.150 nan 0.000 0.448 82 A N -1.963 120.846 122.820 -0.019 0.000 2.238 82 A HA 0.423 4.744 4.320 0.000 0.000 0.208 82 A C 1.676 179.173 177.584 -0.146 0.000 1.177 82 A CA 1.145 53.160 52.037 -0.036 0.000 0.804 82 A CB -0.893 18.130 19.000 0.038 0.000 0.823 82 A HN 1.867 nan 8.150 nan 0.000 0.482 83 G N -1.429 107.295 108.800 -0.127 0.000 2.159 83 G HA2 -0.191 3.770 3.960 0.000 0.000 0.227 83 G HA3 -0.191 3.770 3.960 0.000 0.000 0.227 83 G C 0.089 174.859 174.900 -0.217 0.000 0.986 83 G CA 0.136 45.134 45.100 -0.170 0.000 0.651 83 G HN 0.649 nan 8.290 nan 0.000 0.523 84 H N 0.529 119.564 119.070 -0.059 0.000 2.547 84 H HA 0.444 5.001 4.556 0.001 0.000 0.362 84 H C 0.126 175.421 175.328 -0.055 0.000 1.181 84 H CA 0.163 56.178 56.048 -0.054 0.000 1.376 84 H CB 0.927 30.648 29.762 -0.068 0.000 1.488 84 H HN 0.018 nan 8.280 nan 0.000 0.583 85 K N 2.190 122.641 120.400 0.084 0.000 2.307 85 K HA 0.339 4.659 4.320 0.000 0.000 0.263 85 K C -0.816 175.967 176.600 0.306 0.000 0.973 85 K CA -0.740 55.556 56.287 0.015 0.000 0.846 85 K CB 2.030 34.269 32.500 -0.436 0.000 1.100 85 K HN 0.220 nan 8.250 nan 0.000 0.438 86 V N 2.142 122.301 119.914 0.408 0.000 2.409 86 V HA 0.493 4.614 4.120 0.000 0.000 0.291 86 V C -0.113 176.136 176.094 0.259 0.000 1.020 86 V CA -1.096 61.370 62.300 0.276 0.000 0.848 86 V CB 1.527 33.397 31.823 0.078 0.000 0.990 86 V HN 0.809 nan 8.190 nan 0.000 0.430 87 A N 4.845 127.734 122.820 0.114 0.000 2.301 87 A HA 0.845 5.165 4.320 0.000 0.000 0.312 87 A C -0.614 176.959 177.584 -0.019 0.000 1.182 87 A CA -0.491 51.497 52.037 -0.081 0.000 0.826 87 A CB 1.283 20.148 19.000 -0.225 0.000 1.134 87 A HN 0.718 nan 8.150 nan 0.000 0.501 88 V N 3.906 123.798 119.914 -0.037 0.000 2.376 88 V HA 0.379 4.500 4.120 0.000 0.000 0.287 88 V C -0.501 175.561 176.094 -0.052 0.000 1.015 88 V CA -0.151 62.127 62.300 -0.037 0.000 0.834 88 V CB 0.856 32.653 31.823 -0.044 0.000 1.001 88 V HN 0.736 nan 8.190 nan 0.000 0.428 89 L N 4.246 125.448 121.223 -0.036 0.000 2.333 89 L HA 0.859 5.200 4.340 0.000 0.000 0.280 89 L C 0.380 177.228 176.870 -0.037 0.000 1.004 89 L CA -0.614 54.201 54.840 -0.042 0.000 0.820 89 L CB 1.907 43.946 42.059 -0.034 0.000 1.247 89 L HN 0.685 nan 8.230 nan 0.000 0.416 90 A N 3.454 126.246 122.820 -0.045 0.000 2.304 90 A HA 0.770 5.090 4.320 0.000 0.000 0.301 90 A C -0.487 177.077 177.584 -0.035 0.000 1.132 90 A CA -0.439 51.577 52.037 -0.036 0.000 0.819 90 A CB 1.288 20.264 19.000 -0.040 0.000 1.094 90 A HN 0.437 nan 8.150 nan 0.000 0.492 91 V N 2.754 122.655 119.914 -0.021 0.000 2.483 91 V HA 0.469 4.590 4.120 0.000 0.000 0.297 91 V C -1.115 174.973 176.094 -0.010 0.000 1.027 91 V CA -0.490 61.796 62.300 -0.023 0.000 0.855 91 V CB 1.667 33.478 31.823 -0.020 0.000 0.995 91 V HN 0.950 nan 8.190 nan 0.000 0.424 92 D N 6.027 126.418 120.400 -0.015 0.000 2.855 92 D HA 0.437 5.078 4.640 0.000 0.000 0.241 92 D C -2.234 174.062 176.300 -0.008 0.000 1.277 92 D CA -1.773 52.222 54.000 -0.008 0.000 0.918 92 D CB 3.394 44.186 40.800 -0.013 0.000 1.462 92 D HN 0.151 nan 8.370 nan 0.000 0.559 93 P HA -0.086 nan 4.420 nan 0.000 0.225 93 P C 1.229 178.527 177.300 -0.004 0.000 1.148 93 P CA 0.804 63.903 63.100 -0.001 0.000 0.779 93 P CB 0.205 31.908 31.700 0.006 0.000 0.780 94 S N -0.719 114.978 115.700 -0.004 0.000 2.515 94 S HA -0.091 4.379 4.470 0.000 0.000 0.231 94 S C 1.838 176.434 174.600 -0.006 0.000 0.987 94 S CA 1.028 59.226 58.200 -0.004 0.000 0.936 94 S CB -1.441 61.757 63.200 -0.003 0.000 0.766 94 S HN 0.249 nan 8.310 nan 0.000 0.528 95 S N 1.637 117.331 115.700 -0.010 0.000 2.603 95 S HA -0.073 4.398 4.470 0.000 0.000 0.229 95 S C 1.732 176.328 174.600 -0.008 0.000 0.972 95 S CA 0.888 59.081 58.200 -0.011 0.000 0.935 95 S CB -1.241 61.948 63.200 -0.018 0.000 0.769 95 S HN 0.796 nan 8.310 nan 0.000 0.536 96 T N -0.504 114.046 114.554 -0.007 0.000 3.085 96 T HA 0.165 4.515 4.350 0.000 0.000 0.263 96 T C 1.382 176.086 174.700 0.007 0.000 1.127 96 T CA 0.091 62.189 62.100 -0.003 0.000 1.103 96 T CB -0.269 68.591 68.868 -0.014 0.000 0.921 96 T HN 0.540 nan 8.240 nan 0.000 0.510 97 R N 0.313 120.816 120.500 0.005 0.000 2.549 97 R HA 0.224 4.564 4.340 0.000 0.000 0.344 97 R C 1.513 177.816 176.300 0.006 0.000 0.979 97 R CA 0.674 56.779 56.100 0.008 0.000 1.140 97 R CB 0.681 30.985 30.300 0.008 0.000 1.377 97 R HN 0.571 nan 8.270 nan 0.000 0.541 98 T N -4.697 109.859 114.554 0.002 0.000 2.969 98 T HA 0.212 4.563 4.350 0.000 0.000 0.258 98 T C 1.361 176.061 174.700 -0.001 0.000 0.962 98 T CA 0.561 62.660 62.100 -0.001 0.000 0.903 98 T CB 1.138 70.002 68.868 -0.005 0.000 1.177 98 T HN 0.210 nan 8.240 nan 0.000 0.511 99 G N 1.159 109.959 108.800 0.000 0.000 2.159 99 G HA2 0.277 4.237 3.960 0.000 0.000 0.256 99 G HA3 0.277 4.237 3.960 0.000 0.000 0.256 99 G C 1.050 175.947 174.900 -0.005 0.000 0.977 99 G CA 0.293 45.392 45.100 -0.001 0.000 0.652 99 G HN 1.890 nan 8.290 nan 0.000 0.531 100 G N -1.353 107.442 108.800 -0.009 0.000 2.725 100 G HA2 0.278 4.238 3.960 0.000 0.000 0.220 100 G HA3 0.278 4.238 3.960 0.000 0.000 0.220 100 G C -0.033 174.856 174.900 -0.018 0.000 1.357 100 G CA 0.642 45.733 45.100 -0.015 0.000 0.866 100 G HN 1.943 nan 8.290 nan 0.000 0.548 101 S N -0.946 114.739 115.700 -0.024 0.000 2.433 101 S HA 0.550 5.020 4.470 0.000 0.000 0.310 101 S C 1.539 176.122 174.600 -0.029 0.000 1.097 101 S CA 0.170 58.353 58.200 -0.028 0.000 1.103 101 S CB 1.029 64.207 63.200 -0.037 0.000 0.992 101 S HN 1.109 nan 8.310 nan 0.000 0.469 102 I N 4.525 125.080 120.570 -0.024 0.000 2.315 102 I HA -0.025 4.146 4.170 0.000 0.000 0.248 102 I C 0.791 176.891 176.117 -0.029 0.000 1.117 102 I CA 1.474 62.761 61.300 -0.022 0.000 1.404 102 I CB 0.176 38.166 38.000 -0.017 0.000 1.071 102 I HN 0.692 nan 8.210 nan 0.000 0.419 103 L N -0.411 120.791 121.223 -0.035 0.000 3.086 103 L HA 0.381 4.721 4.340 0.000 0.000 0.274 103 L C 0.827 177.661 176.870 -0.059 0.000 1.184 103 L CA 0.189 55.003 54.840 -0.043 0.000 1.002 103 L CB 0.464 42.502 42.059 -0.036 0.000 1.383 103 L HN 0.423 nan 8.230 nan 0.000 0.582 104 G N 1.401 110.166 108.800 -0.059 0.000 2.693 104 G HA2 -0.309 3.652 3.960 0.000 0.000 0.226 104 G HA3 -0.309 3.652 3.960 0.000 0.000 0.226 104 G C -0.372 174.491 174.900 -0.061 0.000 1.354 104 G CA 0.161 45.218 45.100 -0.071 0.000 0.873 104 G HN 0.293 nan 8.290 nan 0.000 0.562 105 D N -0.540 119.820 120.400 -0.067 0.000 3.078 105 D HA 0.225 4.866 4.640 0.000 0.000 0.363 105 D C 1.584 177.847 176.300 -0.063 0.000 1.391 105 D CA 0.587 54.553 54.000 -0.056 0.000 0.754 105 D CB -0.290 40.482 40.800 -0.046 0.000 1.238 105 D HN 0.715 nan 8.370 nan 0.000 0.500 106 K N -1.356 118.999 120.400 -0.076 0.000 2.283 106 K HA -0.110 4.211 4.320 0.000 0.000 0.202 106 K C 1.397 177.960 176.600 -0.060 0.000 1.048 106 K CA 1.563 57.802 56.287 -0.081 0.000 0.948 106 K CB -0.487 31.950 32.500 -0.105 0.000 0.742 106 K HN 0.120 nan 8.250 nan 0.000 0.458 107 T N -0.058 114.465 114.554 -0.051 0.000 3.051 107 T HA -0.125 4.225 4.350 0.000 0.000 0.269 107 T C 1.093 175.770 174.700 -0.037 0.000 1.127 107 T CA 0.106 62.181 62.100 -0.040 0.000 1.107 107 T CB -0.539 68.308 68.868 -0.035 0.000 0.898 107 T HN 0.446 nan 8.240 nan 0.000 0.517 111 R N 0.366 120.851 120.500 -0.025 0.000 2.062 111 R HA 0.123 4.463 4.340 0.000 0.000 0.229 111 R C 1.847 178.137 176.300 -0.018 0.000 1.128 111 R CA 1.589 57.676 56.100 -0.021 0.000 0.960 111 R CB -0.390 29.897 30.300 -0.022 0.000 0.855 111 R HN 0.519 nan 8.270 nan 0.000 0.432 112 L N 0.437 121.647 121.223 -0.022 0.000 2.201 112 L HA -0.104 4.237 4.340 0.000 0.000 0.212 112 L C 2.612 179.471 176.870 -0.018 0.000 1.105 112 L CA 0.861 55.691 54.840 -0.016 0.000 0.775 112 L CB -0.549 41.496 42.059 -0.024 0.000 0.913 112 L HN 0.241 nan 8.230 nan 0.000 0.440 113 A N 0.859 123.661 122.820 -0.029 0.000 2.024 113 A HA -0.171 4.149 4.320 0.000 0.000 0.220 113 A C 1.979 179.547 177.584 -0.026 0.000 1.164 113 A CA 1.801 53.816 52.037 -0.038 0.000 0.643 113 A CB -0.635 18.341 19.000 -0.040 0.000 0.806 113 A HN 0.633 nan 8.150 nan 0.000 0.451 114 I N -4.545 116.017 120.570 -0.013 0.000 4.025 114 I HA 0.292 4.463 4.170 0.000 0.000 0.336 114 I C -0.279 175.843 176.117 0.009 0.000 1.390 114 I CA -0.342 60.956 61.300 -0.004 0.000 1.099 114 I CB 0.310 38.306 38.000 -0.007 0.000 1.049 114 I HN -0.092 nan 8.210 nan 0.000 0.394 115 D N 2.284 122.693 120.400 0.016 0.000 2.359 115 D HA 0.232 4.872 4.640 0.000 0.000 0.230 115 D C 0.917 177.256 176.300 0.064 0.000 1.118 115 D CA -0.271 53.747 54.000 0.031 0.000 0.844 115 D CB 1.245 42.060 40.800 0.026 0.000 1.059 115 D HN 0.180 nan 8.370 nan 0.000 0.493 116 R N 2.544 123.083 120.500 0.066 0.000 2.280 116 R HA 0.035 4.375 4.340 0.000 0.000 0.207 116 R C 0.918 177.299 176.300 0.134 0.000 1.043 116 R CA 0.264 56.426 56.100 0.104 0.000 1.006 116 R CB 0.234 30.578 30.300 0.073 0.000 0.885 116 R HN 0.396 nan 8.270 nan 0.000 0.467 117 N N 0.479 119.237 118.700 0.098 0.000 2.515 117 N HA -0.003 4.737 4.740 0.000 0.000 0.185 117 N C 0.133 175.780 175.510 0.229 0.000 1.109 117 N CA 0.430 53.538 53.050 0.097 0.000 0.903 117 N CB 0.473 38.982 38.487 0.037 0.000 0.969 117 N HN 0.131 nan 8.380 nan 0.000 0.450 118 A N 0.181 123.151 122.820 0.250 0.000 2.350 118 A HA 0.707 5.028 4.320 0.000 0.000 0.318 118 A C -1.375 176.405 177.584 0.326 0.000 1.132 118 A CA -0.506 51.703 52.037 0.288 0.000 0.811 118 A CB 1.275 20.345 19.000 0.117 0.000 1.313 118 A HN 0.108 nan 8.150 nan 0.000 0.454 119 F N 0.962 120.887 119.950 -0.041 0.000 2.730 119 F HA 0.617 5.144 4.527 0.000 0.000 0.335 119 F C -1.311 174.368 175.800 -0.201 0.000 1.212 119 F CA -0.450 57.431 58.000 -0.197 0.000 1.016 119 F CB 1.188 39.827 39.000 -0.602 0.000 1.290 119 F HN 0.411 nan 8.300 nan 0.000 0.495 120 I N 6.543 126.832 120.570 -0.468 0.000 2.378 120 I HA 0.581 4.752 4.170 0.000 0.000 0.291 120 I C -0.550 175.317 176.117 -0.417 0.000 0.992 120 I CA -0.745 60.364 61.300 -0.318 0.000 1.154 120 I CB 1.417 39.297 38.000 -0.200 0.000 1.315 120 I HN 0.411 nan 8.210 nan 0.000 0.448 121 R N 6.144 126.487 120.500 -0.263 0.000 2.673 121 R HA 0.566 4.906 4.340 0.000 0.000 0.281 121 R C -2.696 173.532 176.300 -0.122 0.000 0.991 121 R CA -1.833 54.141 56.100 -0.210 0.000 0.896 121 R CB 2.414 32.619 30.300 -0.158 0.000 1.201 121 R HN 0.292 nan 8.270 nan 0.000 0.457 122 P HA 0.119 nan 4.420 nan 0.000 0.279 122 P C -0.266 177.000 177.300 -0.057 0.000 1.276 122 P CA -0.460 62.596 63.100 -0.072 0.000 0.801 122 P CB 0.644 32.304 31.700 -0.065 0.000 1.127 123 S N 1.122 116.794 115.700 -0.047 0.000 2.533 123 S HA 0.231 4.702 4.470 0.000 0.000 0.282 123 S C -1.952 172.624 174.600 -0.040 0.000 1.304 123 S CA -1.043 57.132 58.200 -0.043 0.000 1.063 123 S CB -0.770 62.409 63.200 -0.034 0.000 0.881 123 S HN 0.256 nan 8.310 nan 0.000 0.493 124 P HA 0.177 nan 4.420 nan 0.000 0.277 124 P C -0.679 176.605 177.300 -0.027 0.000 1.240 124 P CA -0.530 62.550 63.100 -0.034 0.000 0.798 124 P CB 0.869 32.546 31.700 -0.039 0.000 0.979 125 S N 0.914 116.604 115.700 -0.017 0.000 2.548 125 S HA 0.446 4.917 4.470 0.000 0.000 0.277 125 S C -0.027 174.571 174.600 -0.005 0.000 1.315 125 S CA 0.108 58.303 58.200 -0.009 0.000 1.050 125 S CB -0.472 62.726 63.200 -0.003 0.000 0.918 125 S HN 0.589 nan 8.310 nan 0.000 0.497 126 S N 1.955 117.654 115.700 -0.001 0.000 2.636 126 S HA 0.600 5.070 4.470 0.000 0.000 0.268 126 S C 0.850 175.456 174.600 0.010 0.000 1.159 126 S CA -0.060 58.144 58.200 0.007 0.000 0.815 126 S CB 0.621 63.820 63.200 -0.002 0.000 1.130 126 S HN 0.852 nan 8.310 nan 0.000 0.471 127 G N 0.556 109.369 108.800 0.022 0.000 2.464 127 G HA2 0.245 4.205 3.960 0.000 0.000 0.217 127 G HA3 0.245 4.205 3.960 0.000 0.000 0.217 127 G C 0.480 175.277 174.900 -0.172 0.000 1.138 127 G CA 1.205 46.308 45.100 0.005 0.000 0.793 127 G HN 1.118 nan 8.290 nan 0.000 0.539 128 T N -2.973 111.494 114.554 -0.144 0.000 2.896 128 T HA 0.461 4.811 4.350 0.000 0.000 0.297 128 T C 0.807 175.480 174.700 -0.045 0.000 1.108 128 T CA -0.672 61.334 62.100 -0.157 0.000 1.004 128 T CB 2.005 70.776 68.868 -0.163 0.000 1.159 128 T HN -0.060 nan 8.240 nan 0.000 0.499 129 L N 2.274 123.486 121.223 -0.018 0.000 2.046 129 L HA 0.194 4.534 4.340 0.000 0.000 0.208 129 L C 2.489 179.398 176.870 0.066 0.000 1.077 129 L CA 2.720 57.572 54.840 0.020 0.000 0.747 129 L CB -1.278 40.802 42.059 0.034 0.000 0.896 129 L HN 0.991 nan 8.230 nan 0.000 0.432 130 G N -0.937 107.936 108.800 0.121 0.000 2.469 130 G HA2 -0.273 3.688 3.960 0.000 0.000 0.219 130 G HA3 -0.273 3.688 3.960 0.000 0.000 0.219 130 G C 1.518 176.516 174.900 0.163 0.000 1.150 130 G CA 0.699 45.945 45.100 0.244 0.000 0.763 130 G HN 0.616 nan 8.290 nan 0.000 0.561 131 G N 0.298 109.146 108.800 0.081 0.000 2.421 131 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 131 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 131 G C 1.797 176.686 174.900 -0.020 0.000 1.171 131 G CA 1.242 46.365 45.100 0.038 0.000 0.775 131 G HN 0.334 nan 8.290 nan 0.000 0.543 132 V N 1.571 121.465 119.914 -0.033 0.000 2.295 132 V HA -0.149 3.972 4.120 0.000 0.000 0.246 132 V C 3.331 179.338 176.094 -0.146 0.000 1.049 132 V CA 2.135 64.395 62.300 -0.067 0.000 1.024 132 V CB -0.903 30.891 31.823 -0.049 0.000 0.648 132 V HN 0.481 nan 8.190 nan 0.000 0.447 133 A N -0.124 122.576 122.820 -0.200 0.000 1.898 133 A HA -0.072 4.249 4.320 0.000 0.000 0.216 133 A C 2.427 179.571 177.584 -0.734 0.000 1.181 133 A CA 1.968 53.711 52.037 -0.491 0.000 0.620 133 A CB -0.789 17.858 19.000 -0.589 0.000 0.819 133 A HN 0.569 nan 8.150 nan 0.000 0.442 134 A N -0.094 122.451 122.820 -0.458 0.000 1.908 134 A HA -0.185 4.135 4.320 0.000 0.000 0.218 134 A C 2.114 179.562 177.584 -0.225 0.000 1.181 134 A CA 1.871 53.734 52.037 -0.289 0.000 0.627 134 A CB -0.430 18.588 19.000 0.030 0.000 0.818 134 A HN 0.547 nan 8.150 nan 0.000 0.445 135 K N -1.005 119.298 120.400 -0.161 0.000 2.097 135 K HA -0.079 4.241 4.320 0.000 0.000 0.205 135 K C 2.069 178.586 176.600 -0.138 0.000 1.050 135 K CA 1.614 57.834 56.287 -0.111 0.000 0.938 135 K CB -0.354 32.104 32.500 -0.070 0.000 0.718 135 K HN 0.470 nan 8.250 nan 0.000 0.442 136 T N 0.904 115.342 114.554 -0.194 0.000 2.746 136 T HA -0.158 4.192 4.350 0.000 0.000 0.267 136 T C 1.807 176.388 174.700 -0.199 0.000 1.039 136 T CA 1.397 63.388 62.100 -0.182 0.000 1.142 136 T CB -0.149 68.596 68.868 -0.204 0.000 0.866 136 T HN 0.136 nan 8.240 nan 0.000 0.444 137 R N 1.480 121.793 120.500 -0.310 0.000 2.091 137 R HA -0.078 4.262 4.340 0.000 0.000 0.238 137 R C 2.190 178.417 176.300 -0.122 0.000 1.136 137 R CA 1.679 57.628 56.100 -0.252 0.000 0.959 137 R CB -0.439 29.639 30.300 -0.370 0.000 0.856 137 R HN 0.528 nan 8.270 nan 0.000 0.437 138 E N -0.540 119.595 120.200 -0.107 0.000 2.058 138 E HA -0.106 4.245 4.350 0.000 0.000 0.194 138 E C 0.557 177.128 176.600 -0.047 0.000 0.997 138 E CA 1.436 57.801 56.400 -0.057 0.000 0.801 138 E CB -0.240 29.433 29.700 -0.045 0.000 0.746 138 E HN 0.326 nan 8.360 nan 0.000 0.450 142 L N 0.324 121.533 121.223 -0.024 0.000 2.046 142 L HA -0.220 4.121 4.340 0.000 0.000 0.208 142 L C 2.559 179.401 176.870 -0.046 0.000 1.077 142 L CA 1.817 56.636 54.840 -0.035 0.000 0.747 142 L CB -0.480 41.552 42.059 -0.046 0.000 0.896 142 L HN 0.469 nan 8.230 nan 0.000 0.432 143 C N -0.121 119.137 119.300 -0.070 0.000 2.429 143 C HA -0.146 4.314 4.460 0.000 0.000 0.277 143 C C 2.650 177.718 174.990 0.130 0.000 1.262 143 C CA 0.707 59.681 59.018 -0.073 0.000 1.733 143 C CB -0.761 26.861 27.740 -0.197 0.000 2.010 143 C HN 0.517 nan 8.230 nan 0.000 0.483 144 E N 0.970 121.217 120.200 0.079 0.000 2.072 144 E HA -0.142 4.208 4.350 0.000 0.000 0.191 144 E C 2.363 178.999 176.600 0.061 0.000 0.985 144 E CA 1.294 57.749 56.400 0.092 0.000 0.801 144 E CB -0.283 29.454 29.700 0.062 0.000 0.750 144 E HN 0.656 nan 8.360 nan 0.000 0.452 145 A N 1.318 124.158 122.820 0.033 0.000 1.972 145 A HA -0.083 4.237 4.320 0.000 0.000 0.219 145 A C 2.260 179.849 177.584 0.008 0.000 1.169 145 A CA 1.541 53.586 52.037 0.013 0.000 0.635 145 A CB -0.413 18.588 19.000 0.001 0.000 0.810 145 A HN 0.270 nan 8.150 nan 0.000 0.446 146 A N -2.034 120.804 122.820 0.030 0.000 2.238 146 A HA 0.420 4.741 4.320 0.000 0.000 0.208 146 A C 1.666 179.224 177.584 -0.043 0.000 1.177 146 A CA 1.191 53.237 52.037 0.015 0.000 0.804 146 A CB -0.767 18.261 19.000 0.046 0.000 0.823 146 A HN 1.841 nan 8.150 nan 0.000 0.482 147 G N -2.061 106.721 108.800 -0.031 0.000 2.163 147 G HA2 -0.200 3.760 3.960 0.000 0.000 0.213 147 G HA3 -0.200 3.760 3.960 0.000 0.000 0.213 147 G C -0.081 174.687 174.900 -0.220 0.000 0.991 147 G CA -0.231 44.790 45.100 -0.132 0.000 0.653 147 G HN 0.278 nan 8.290 nan 0.000 0.518 148 F N 2.277 122.205 119.950 -0.037 0.000 2.504 148 F HA 0.368 4.896 4.527 0.001 0.000 0.369 148 F C 1.540 177.354 175.800 0.024 0.000 1.082 148 F CA 0.274 58.269 58.000 -0.008 0.000 1.216 148 F CB 0.994 39.979 39.000 -0.025 0.000 1.108 148 F HN 0.208 nan 8.300 nan 0.000 0.554 149 D N 1.183 121.680 120.400 0.162 0.000 2.407 149 D HA 0.060 4.700 4.640 0.000 0.000 0.208 149 D C -0.181 176.222 176.300 0.172 0.000 1.083 149 D CA 0.491 54.584 54.000 0.155 0.000 0.844 149 D CB 0.227 41.121 40.800 0.156 0.000 0.967 149 D HN 0.171 nan 8.370 nan 0.000 0.506 150 V N 1.985 122.006 119.914 0.177 0.000 2.531 150 V HA 0.323 4.443 4.120 0.000 0.000 0.301 150 V C -0.671 175.510 176.094 0.145 0.000 1.034 150 V CA -0.820 61.568 62.300 0.145 0.000 0.865 150 V CB 2.282 34.122 31.823 0.028 0.000 0.995 150 V HN 0.043 nan 8.190 nan 0.000 0.424 151 I N 6.069 126.716 120.570 0.129 0.000 2.382 151 I HA 0.442 4.612 4.170 0.000 0.000 0.285 151 I C -0.376 175.792 176.117 0.086 0.000 1.007 151 I CA -0.385 60.969 61.300 0.090 0.000 1.142 151 I CB 1.555 39.598 38.000 0.072 0.000 1.289 151 I HN 0.396 nan 8.210 nan 0.000 0.453 152 L N 6.497 127.756 121.223 0.059 0.000 2.275 152 L HA 0.563 4.904 4.340 0.000 0.000 0.288 152 L C -0.262 176.627 176.870 0.032 0.000 1.046 152 L CA -0.819 54.053 54.840 0.054 0.000 0.805 152 L CB 1.717 43.794 42.059 0.030 0.000 1.193 152 L HN 0.210 nan 8.230 nan 0.000 0.426 153 V N 2.980 122.921 119.914 0.046 0.000 2.409 153 V HA 0.338 4.459 4.120 0.000 0.000 0.291 153 V C -0.123 175.994 176.094 0.037 0.000 1.020 153 V CA -0.598 61.723 62.300 0.035 0.000 0.848 153 V CB 1.770 33.622 31.823 0.048 0.000 0.990 153 V HN 0.749 nan 8.190 nan 0.000 0.430 154 E N 3.069 123.278 120.200 0.014 0.000 2.183 154 E HA 0.491 4.841 4.350 0.000 0.000 0.271 154 E C -0.248 176.362 176.600 0.016 0.000 0.919 154 E CA -0.570 55.832 56.400 0.004 0.000 0.781 154 E CB 1.856 31.546 29.700 -0.016 0.000 1.140 154 E HN 0.788 nan 8.360 nan 0.000 0.402 155 T N 0.281 114.852 114.554 0.028 0.000 2.884 155 T HA 0.407 4.757 4.350 0.000 0.000 0.298 155 T C -0.026 174.679 174.700 0.008 0.000 0.998 155 T CA -0.649 61.473 62.100 0.036 0.000 1.124 155 T CB 1.025 69.932 68.868 0.065 0.000 0.931 155 T HN 0.140 nan 8.240 nan 0.000 0.531 156 V N 2.708 122.625 119.914 0.004 0.000 2.876 156 V HA 0.829 4.950 4.120 0.000 0.000 0.312 156 V C 0.770 176.862 176.094 -0.003 0.000 1.085 156 V CA 0.357 62.653 62.300 -0.007 0.000 0.945 156 V CB 1.296 33.110 31.823 -0.016 0.000 1.017 156 V HN 1.607 nan 8.190 nan 0.000 0.428 157 G N 2.553 111.349 108.800 -0.005 0.000 2.757 157 G HA2 -0.007 3.953 3.960 0.000 0.000 0.638 157 G HA3 -0.007 3.953 3.960 0.000 0.000 0.638 157 G C 0.378 175.279 174.900 0.002 0.000 1.344 157 G CA 0.093 45.192 45.100 -0.003 0.000 0.855 157 G HN 1.746 nan 8.290 nan 0.000 0.537 158 V N -1.394 118.522 119.914 0.003 0.000 3.354 158 V HA 0.546 4.666 4.120 0.000 0.000 0.258 158 V C 1.926 178.026 176.094 0.009 0.000 1.159 158 V CA 1.782 64.085 62.300 0.006 0.000 1.125 158 V CB -0.701 31.125 31.823 0.005 0.000 0.774 158 V HN 1.969 nan 8.190 nan 0.000 0.464 159 G N 0.107 108.913 108.800 0.010 0.000 2.611 159 G HA2 0.281 4.242 3.960 0.000 0.000 0.273 159 G HA3 0.281 4.242 3.960 0.000 0.000 0.273 159 G C -0.185 174.726 174.900 0.018 0.000 1.305 159 G CA -0.414 44.693 45.100 0.012 0.000 1.010 159 G HN 0.306 nan 8.290 nan 0.000 0.509 160 Q N 0.267 120.078 119.800 0.018 0.000 2.844 160 Q HA 0.160 4.500 4.340 0.000 0.000 0.235 160 Q C 0.961 176.979 176.000 0.030 0.000 1.336 160 Q CA 0.007 55.824 55.803 0.022 0.000 1.026 160 Q CB 0.693 29.441 28.738 0.018 0.000 1.513 160 Q HN 0.578 nan 8.270 nan 0.000 0.577 161 S N -0.791 114.933 115.700 0.039 0.000 2.559 161 S HA 0.087 4.557 4.470 0.000 0.000 0.226 161 S C 0.950 175.590 174.600 0.067 0.000 1.000 161 S CA -0.244 57.986 58.200 0.050 0.000 0.948 161 S CB 0.441 63.667 63.200 0.044 0.000 0.870 161 S HN 0.225 nan 8.310 nan 0.000 0.497 162 E N 2.290 122.528 120.200 0.064 0.000 2.047 162 E HA -0.036 4.314 4.350 0.000 0.000 0.191 162 E C 1.888 178.415 176.600 -0.123 0.000 0.987 162 E CA 1.898 58.349 56.400 0.085 0.000 0.799 162 E CB -0.802 28.971 29.700 0.122 0.000 0.752 162 E HN 0.535 nan 8.360 nan 0.000 0.449 163 T N 0.649 115.141 114.554 -0.102 0.000 2.746 163 T HA -0.165 4.185 4.350 0.000 0.000 0.267 163 T C 1.967 176.642 174.700 -0.041 0.000 1.039 163 T CA 1.292 63.310 62.100 -0.136 0.000 1.142 163 T CB -0.397 68.427 68.868 -0.073 0.000 0.866 163 T HN 0.282 nan 8.240 nan 0.000 0.444 164 A N 1.025 123.887 122.820 0.070 0.000 1.902 164 A HA -0.059 4.261 4.320 0.000 0.000 0.217 164 A C 2.592 180.289 177.584 0.187 0.000 1.181 164 A CA 1.441 53.615 52.037 0.229 0.000 0.623 164 A CB -1.012 18.105 19.000 0.195 0.000 0.818 164 A HN 0.364 nan 8.150 nan 0.000 0.443 165 V N -0.203 119.772 119.914 0.102 0.000 2.358 165 V HA -0.205 3.915 4.120 0.000 0.000 0.246 165 V C 3.040 179.212 176.094 0.130 0.000 1.047 165 V CA 1.745 64.135 62.300 0.150 0.000 1.035 165 V CB -1.230 30.751 31.823 0.264 0.000 0.658 165 V HN 0.616 nan 8.190 nan 0.000 0.452 166 A N -0.101 122.609 122.820 -0.183 0.000 1.908 166 A HA -0.261 4.060 4.320 0.000 0.000 0.218 166 A C 1.865 179.431 177.584 -0.031 0.000 1.181 166 A CA 2.119 53.955 52.037 -0.334 0.000 0.627 166 A CB -0.545 17.979 19.000 -0.794 0.000 0.818 166 A HN 0.531 nan 8.150 nan 0.000 0.445 167 D N -0.785 119.657 120.400 0.070 0.000 2.349 167 D HA 0.106 4.746 4.640 0.000 0.000 0.224 167 D C 1.332 177.913 176.300 0.469 0.000 1.029 167 D CA 0.387 54.505 54.000 0.197 0.000 0.879 167 D CB 0.135 41.021 40.800 0.144 0.000 0.906 167 D HN 0.450 nan 8.370 nan 0.000 0.528 168 L N -0.218 121.215 121.223 0.350 0.000 2.616 168 L HA 0.114 4.454 4.340 0.000 0.000 0.229 168 L C 0.891 177.862 176.870 0.169 0.000 1.110 168 L CA 0.356 55.342 54.840 0.243 0.000 0.884 168 L CB 0.337 42.414 42.059 0.030 0.000 1.115 168 L HN -0.012 nan 8.230 nan 0.000 0.481 169 T N -6.591 108.065 114.554 0.170 0.000 2.864 169 T HA 0.296 4.646 4.350 0.000 0.000 0.289 169 T C 0.107 174.890 174.700 0.138 0.000 1.082 169 T CA -0.744 61.446 62.100 0.151 0.000 1.009 169 T CB 1.920 70.898 68.868 0.183 0.000 1.234 169 T HN -0.205 nan 8.240 nan 0.000 0.526 170 D N -0.849 119.632 120.400 0.136 0.000 2.301 170 D HA 0.233 4.874 4.640 0.000 0.000 0.206 170 D C -0.355 176.021 176.300 0.128 0.000 0.979 170 D CA 0.760 54.842 54.000 0.138 0.000 0.874 170 D CB 0.298 41.182 40.800 0.140 0.000 0.968 170 D HN 0.414 nan 8.370 nan 0.000 0.510 171 F N 0.360 120.260 119.950 -0.082 0.000 2.574 171 F HA 0.401 4.929 4.527 0.001 0.000 0.313 171 F C -1.859 173.931 175.800 -0.018 0.000 1.130 171 F CA -1.354 56.497 58.000 -0.249 0.000 0.936 171 F CB 1.747 40.459 39.000 -0.481 0.000 1.219 171 F HN -0.348 nan 8.300 nan 0.000 0.445 172 F N 7.808 127.529 119.950 -0.381 0.000 2.427 172 F HA 0.616 5.142 4.527 -0.002 0.000 0.348 172 F C -1.780 173.955 175.800 -0.108 0.000 1.125 172 F CA -1.033 56.887 58.000 -0.134 0.000 0.989 172 F CB 1.196 40.115 39.000 -0.134 0.000 1.165 172 F HN 0.386 nan 8.300 nan 0.000 0.442 173 L N 7.345 128.386 121.223 -0.304 0.000 2.282 173 L HA 0.691 5.031 4.340 0.000 0.000 0.288 173 L C -1.426 175.187 176.870 -0.429 0.000 1.033 173 L CA -0.503 54.242 54.840 -0.158 0.000 0.807 173 L CB 1.424 43.510 42.059 0.045 0.000 1.209 173 L HN 0.354 nan 8.230 nan 0.000 0.423 174 V N 6.637 126.393 119.914 -0.264 0.000 2.384 174 V HA 0.431 4.551 4.120 0.000 0.000 0.287 174 V C 0.374 176.370 176.094 -0.164 0.000 1.020 174 V CA -0.544 61.594 62.300 -0.269 0.000 0.850 174 V CB 1.262 32.947 31.823 -0.231 0.000 0.987 174 V HN 0.699 nan 8.190 nan 0.000 0.436 178 P HA 0.045 nan 4.420 nan 0.000 0.231 178 P C 0.426 177.775 177.300 0.082 0.000 1.158 178 P CA 1.030 64.188 63.100 0.097 0.000 0.763 178 P CB 0.386 32.125 31.700 0.065 0.000 0.805 179 G N -2.445 106.406 108.800 0.085 0.000 2.649 179 G HA2 0.457 4.418 3.960 0.000 0.000 0.078 179 G HA3 0.457 4.418 3.960 0.000 0.000 0.078 179 G C -0.753 174.189 174.900 0.070 0.000 1.110 179 G CA 0.446 45.591 45.100 0.074 0.000 1.269 179 G HN 0.204 nan 8.290 nan 0.000 0.581 188 K N 7.469 127.868 120.400 -0.003 0.000 2.412 188 K HA 0.125 4.446 4.320 0.000 0.000 0.284 188 K C 0.967 177.591 176.600 0.040 0.000 1.046 188 K CA -0.144 56.156 56.287 0.022 0.000 0.999 188 K CB 0.720 33.227 32.500 0.011 0.000 0.941 188 K HN 0.607 nan 8.250 nan 0.000 0.474 189 K N 1.947 122.405 120.400 0.097 0.000 2.152 189 K HA -0.152 4.168 4.320 0.000 0.000 0.206 189 K C 1.680 178.394 176.600 0.190 0.000 1.048 189 K CA 1.646 58.046 56.287 0.188 0.000 0.933 189 K CB -0.240 32.356 32.500 0.161 0.000 0.721 189 K HN 0.685 nan 8.250 nan 0.000 0.447 190 G N 1.350 110.206 108.800 0.094 0.000 2.535 190 G HA2 -0.126 3.835 3.960 0.000 0.000 0.218 190 G HA3 -0.126 3.835 3.960 0.000 0.000 0.218 190 G C 1.364 176.293 174.900 0.047 0.000 1.122 190 G CA 0.521 45.663 45.100 0.069 0.000 0.769 190 G HN 0.291 nan 8.290 nan 0.000 0.549 191 I N -0.276 120.289 120.570 -0.008 0.000 2.315 191 I HA -0.087 4.084 4.170 0.000 0.000 0.248 191 I C 2.208 178.280 176.117 -0.075 0.000 1.117 191 I CA 0.611 61.872 61.300 -0.065 0.000 1.404 191 I CB -0.224 37.681 38.000 -0.158 0.000 1.071 191 I HN 0.085 nan 8.210 nan 0.000 0.419 192 F N 1.229 121.195 119.950 0.028 0.000 2.126 192 F HA -0.215 4.316 4.527 0.006 0.000 0.299 192 F C 2.397 178.215 175.800 0.030 0.000 1.096 192 F CA 1.444 59.454 58.000 0.016 0.000 1.255 192 F CB -0.568 38.438 39.000 0.011 0.000 0.997 192 F HN 0.070 nan 8.300 nan 0.000 0.479 193 E N -0.085 120.234 120.200 0.199 0.000 2.427 193 E HA -0.041 4.309 4.350 0.000 0.000 0.196 193 E C 1.970 178.601 176.600 0.051 0.000 1.028 193 E CA 0.244 56.709 56.400 0.109 0.000 0.864 193 E CB -0.115 29.631 29.700 0.077 0.000 0.813 193 E HN 0.446 nan 8.360 nan 0.000 0.514 194 L N 0.420 121.664 121.223 0.036 0.000 2.446 194 L HA 0.130 4.471 4.340 0.000 0.000 0.219 194 L C 1.057 178.001 176.870 0.124 0.000 1.116 194 L CA -0.410 54.406 54.840 -0.041 0.000 0.844 194 L CB 0.024 41.930 42.059 -0.255 0.000 0.970 194 L HN -0.023 nan 8.230 nan 0.000 0.457 195 A N 0.398 123.321 122.820 0.171 0.000 2.450 195 A HA 0.192 4.512 4.320 0.000 0.000 0.255 195 A C -0.182 177.428 177.584 0.044 0.000 1.096 195 A CA -0.347 51.785 52.037 0.158 0.000 0.778 195 A CB 0.072 19.129 19.000 0.095 0.000 1.031 195 A HN 0.094 nan 8.150 nan 0.000 0.494 199 A N 5.810 128.655 122.820 0.042 0.000 2.304 199 A HA 0.803 5.123 4.320 0.000 0.000 0.314 199 A C -0.788 176.829 177.584 0.054 0.000 1.187 199 A CA -0.551 51.523 52.037 0.062 0.000 0.810 199 A CB 1.255 20.290 19.000 0.059 0.000 1.183 199 A HN 0.383 nan 8.150 nan 0.000 0.487 200 V N 3.521 123.489 119.914 0.091 0.000 2.408 200 V HA 0.158 4.278 4.120 0.000 0.000 0.267 200 V C 0.272 176.412 176.094 0.078 0.000 1.047 200 V CA -0.455 61.908 62.300 0.105 0.000 0.937 200 V CB 0.610 32.529 31.823 0.159 0.000 0.999 200 V HN 0.883 nan 8.190 nan 0.000 0.472 201 N N 4.492 123.228 118.700 0.060 0.000 2.456 201 N HA 0.282 5.022 4.740 0.000 0.000 0.288 201 N C -0.389 175.153 175.510 0.052 0.000 1.059 201 N CA -0.486 52.593 53.050 0.048 0.000 0.946 201 N CB 1.049 39.553 38.487 0.027 0.000 1.150 201 N HN 0.554 nan 8.380 nan 0.000 0.479 202 K N 2.480 122.914 120.400 0.057 0.000 2.310 202 K HA 0.325 4.645 4.320 0.000 0.000 0.290 202 K C 0.394 177.024 176.600 0.049 0.000 1.077 202 K CA -0.329 55.995 56.287 0.062 0.000 0.922 202 K CB 1.048 33.597 32.500 0.082 0.000 1.057 202 K HN 0.610 nan 8.250 nan 0.000 0.479 203 A N 3.441 126.283 122.820 0.037 0.000 1.935 203 A HA -0.061 4.259 4.320 0.000 0.000 0.214 203 A C 0.422 178.014 177.584 0.013 0.000 1.178 203 A CA 1.475 53.523 52.037 0.018 0.000 0.640 203 A CB -0.208 18.802 19.000 0.017 0.000 0.825 203 A HN 0.887 nan 8.150 nan 0.000 0.447 204 D N -3.981 116.441 120.400 0.036 0.000 2.851 204 D HA 0.218 4.858 4.640 0.000 0.000 0.339 204 D C -0.670 175.673 176.300 0.072 0.000 1.347 204 D CA -0.371 53.655 54.000 0.043 0.000 0.888 204 D CB -0.443 40.373 40.800 0.026 0.000 1.431 204 D HN -0.205 nan 8.370 nan 0.000 0.509 205 D N -0.978 119.465 120.400 0.070 0.000 2.309 205 D HA 0.102 4.742 4.640 0.000 0.000 0.212 205 D C 1.931 178.257 176.300 0.044 0.000 0.968 205 D CA 1.505 55.545 54.000 0.066 0.000 0.882 205 D CB -0.372 40.461 40.800 0.054 0.000 0.918 205 D HN 0.551 nan 8.370 nan 0.000 0.503 206 G N -0.466 108.357 108.800 0.038 0.000 2.650 206 G HA2 -0.079 3.881 3.960 0.000 0.000 0.214 206 G HA3 -0.079 3.881 3.960 0.000 0.000 0.214 206 G C 0.128 175.048 174.900 0.033 0.000 1.136 206 G CA 0.003 45.121 45.100 0.030 0.000 0.789 206 G HN 0.078 nan 8.290 nan 0.000 0.536 207 D N 0.281 120.706 120.400 0.042 0.000 2.381 207 D HA 0.526 5.166 4.640 0.000 0.000 0.235 207 D C 0.439 176.767 176.300 0.046 0.000 1.068 207 D CA -0.102 53.924 54.000 0.044 0.000 0.832 207 D CB 1.572 42.402 40.800 0.050 0.000 1.101 207 D HN 0.125 nan 8.370 nan 0.000 0.515 208 G N 0.663 109.483 108.800 0.035 0.000 3.175 208 G HA2 0.216 4.176 3.960 0.000 0.000 0.255 208 G HA3 0.216 4.176 3.960 0.000 0.000 0.255 208 G C 0.686 175.604 174.900 0.029 0.000 1.352 208 G CA -0.298 44.820 45.100 0.029 0.000 1.037 208 G HN 0.253 nan 8.290 nan 0.000 0.556 209 E N -0.684 119.530 120.200 0.022 0.000 2.150 209 E HA -0.104 4.246 4.350 0.000 0.000 0.193 209 E C 2.315 178.927 176.600 0.021 0.000 0.985 209 E CA 1.064 57.478 56.400 0.024 0.000 0.814 209 E CB 0.025 29.735 29.700 0.018 0.000 0.752 209 E HN 0.406 nan 8.360 nan 0.000 0.466 210 R N 0.459 120.968 120.500 0.016 0.000 2.070 210 R HA -0.000 4.340 4.340 0.000 0.000 0.233 210 R C 2.242 178.550 176.300 0.013 0.000 1.137 210 R CA 1.972 58.079 56.100 0.011 0.000 0.945 210 R CB -0.319 29.986 30.300 0.008 0.000 0.845 210 R HN 0.072 nan 8.270 nan 0.000 0.430 211 R N -0.354 120.156 120.500 0.018 0.000 2.073 211 R HA -0.028 4.313 4.340 0.000 0.000 0.234 211 R C 2.321 178.638 176.300 0.030 0.000 1.134 211 R CA 1.528 57.640 56.100 0.021 0.000 0.952 211 R CB -0.482 29.834 30.300 0.026 0.000 0.850 211 R HN 0.371 nan 8.270 nan 0.000 0.433 212 A N -0.026 122.818 122.820 0.040 0.000 1.877 212 A HA -0.177 4.143 4.320 0.000 0.000 0.216 212 A C 2.180 179.797 177.584 0.054 0.000 1.186 212 A CA 1.877 53.947 52.037 0.056 0.000 0.620 212 A CB -0.697 18.338 19.000 0.059 0.000 0.822 212 A HN 0.304 nan 8.150 nan 0.000 0.443 213 S N -0.718 115.005 115.700 0.038 0.000 2.383 213 S HA 0.014 4.484 4.470 0.000 0.000 0.227 213 S C 2.165 176.774 174.600 0.015 0.000 1.026 213 S CA 1.374 59.593 58.200 0.032 0.000 0.981 213 S CB -0.456 62.758 63.200 0.023 0.000 0.818 213 S HN 0.772 nan 8.310 nan 0.000 0.472 214 A N 1.366 124.188 122.820 0.003 0.000 1.883 214 A HA 0.106 4.426 4.320 0.000 0.000 0.217 214 A C 2.431 179.981 177.584 -0.056 0.000 1.186 214 A CA 1.943 53.966 52.037 -0.023 0.000 0.624 214 A CB -1.363 17.624 19.000 -0.022 0.000 0.822 214 A HN 0.690 nan 8.150 nan 0.000 0.444 215 A N -0.277 122.517 122.820 -0.043 0.000 1.898 215 A HA 0.193 4.514 4.320 0.000 0.000 0.216 215 A C 2.515 180.046 177.584 -0.088 0.000 1.181 215 A CA 2.035 54.002 52.037 -0.117 0.000 0.620 215 A CB -1.049 17.957 19.000 0.010 0.000 0.819 215 A HN 1.097 nan 8.150 nan 0.000 0.442 216 A N -0.545 122.320 122.820 0.073 0.000 1.908 216 A HA -0.118 4.202 4.320 0.000 0.000 0.218 216 A C 2.446 180.078 177.584 0.081 0.000 1.181 216 A CA 2.191 54.316 52.037 0.147 0.000 0.627 216 A CB -0.901 18.170 19.000 0.119 0.000 0.818 216 A HN 0.443 nan 8.150 nan 0.000 0.445 217 S N -0.567 115.139 115.700 0.010 0.000 2.383 217 S HA -0.117 4.354 4.470 0.000 0.000 0.227 217 S C 1.955 176.530 174.600 -0.041 0.000 1.026 217 S CA 1.206 59.401 58.200 -0.008 0.000 0.981 217 S CB -0.252 62.935 63.200 -0.022 0.000 0.818 217 S HN 0.577 nan 8.310 nan 0.000 0.472 218 E N 0.514 120.639 120.200 -0.125 0.000 2.051 218 E HA -0.109 4.241 4.350 0.000 0.000 0.192 218 E C 1.874 178.391 176.600 -0.138 0.000 0.991 218 E CA 1.184 57.468 56.400 -0.194 0.000 0.799 218 E CB -0.396 29.096 29.700 -0.346 0.000 0.748 218 E HN 0.587 nan 8.360 nan 0.000 0.449 219 Y N 0.909 121.232 120.300 0.038 0.000 2.224 219 Y HA -0.113 4.438 4.550 0.001 0.000 0.289 219 Y C 2.556 178.482 175.900 0.043 0.000 1.146 219 Y CA 1.015 59.150 58.100 0.058 0.000 1.182 219 Y CB -0.577 37.975 38.460 0.153 0.000 0.983 219 Y HN 0.000 nan 8.280 nan 0.000 0.524 220 R N 0.194 120.801 120.500 0.178 0.000 2.073 220 R HA -0.162 4.178 4.340 0.000 0.000 0.234 220 R C 2.404 178.752 176.300 0.081 0.000 1.134 220 R CA 1.316 57.485 56.100 0.115 0.000 0.952 220 R CB -0.418 29.927 30.300 0.075 0.000 0.850 220 R HN 0.301 nan 8.270 nan 0.000 0.433 221 A N 0.611 123.455 122.820 0.039 0.000 1.877 221 A HA -0.124 4.196 4.320 0.000 0.000 0.216 221 A C 2.339 179.949 177.584 0.044 0.000 1.186 221 A CA 1.769 53.814 52.037 0.013 0.000 0.620 221 A CB -0.824 18.160 19.000 -0.027 0.000 0.822 221 A HN 0.539 nan 8.150 nan 0.000 0.443 222 A N -0.735 122.101 122.820 0.026 0.000 1.877 222 A HA -0.008 4.312 4.320 0.000 0.000 0.216 222 A C 1.950 179.546 177.584 0.020 0.000 1.186 222 A CA 1.642 53.677 52.037 -0.004 0.000 0.620 222 A CB -0.609 18.348 19.000 -0.072 0.000 0.822 222 A HN 0.403 nan 8.150 nan 0.000 0.443 223 L N -0.312 120.944 121.223 0.056 0.000 2.261 223 L HA -0.197 4.143 4.340 0.000 0.000 0.216 223 L C 2.321 179.230 176.870 0.065 0.000 1.114 223 L CA 1.781 56.660 54.840 0.064 0.000 0.777 223 L CB -0.985 41.135 42.059 0.100 0.000 0.910 223 L HN 0.626 nan 8.230 nan 0.000 0.440 224 H N 0.033 119.102 119.070 -0.003 0.000 2.489 224 H HA -0.115 4.440 4.556 -0.002 0.000 0.293 224 H C 2.088 177.409 175.328 -0.011 0.000 1.066 224 H CA 1.692 57.735 56.048 -0.009 0.000 1.305 224 H CB 0.298 30.053 29.762 -0.011 0.000 1.386 224 H HN 0.540 nan 8.280 nan 0.000 0.551 225 I N -1.164 119.409 120.570 0.005 0.000 3.251 225 I HA 0.108 4.278 4.170 0.000 0.000 0.277 225 I C -0.047 176.034 176.117 -0.060 0.000 1.268 225 I CA 0.186 61.464 61.300 -0.037 0.000 1.449 225 I CB 0.083 38.083 38.000 0.001 0.000 1.083 225 I HN -0.086 nan 8.210 nan 0.000 0.464 226 L N 2.216 123.410 121.223 -0.050 0.000 2.275 226 L HA 0.376 4.717 4.340 0.000 0.000 0.288 226 L C -0.040 176.802 176.870 -0.048 0.000 1.046 226 L CA -0.469 54.352 54.840 -0.031 0.000 0.805 226 L CB 1.297 43.358 42.059 0.003 0.000 1.193 226 L HN 0.027 nan 8.230 nan 0.000 0.426 227 T N 3.705 118.236 114.554 -0.040 0.000 2.779 227 T HA 0.227 4.577 4.350 0.000 0.000 0.296 227 T C -2.106 172.587 174.700 -0.012 0.000 0.938 227 T CA -0.890 61.185 62.100 -0.040 0.000 1.119 227 T CB 0.439 69.288 68.868 -0.033 0.000 0.891 227 T HN 0.345 nan 8.240 nan 0.000 0.526 228 P HA 0.114 nan 4.420 nan 0.000 0.265 228 P C -1.496 175.825 177.300 0.036 0.000 1.193 228 P CA -1.181 61.936 63.100 0.028 0.000 0.765 228 P CB 0.207 31.922 31.700 0.026 0.000 0.823 229 P HA -0.056 nan 4.420 nan 0.000 0.223 229 P C 0.141 177.469 177.300 0.046 0.000 1.151 229 P CA 1.023 64.147 63.100 0.039 0.000 0.787 229 P CB 0.555 32.276 31.700 0.036 0.000 0.788 230 S N -1.203 114.542 115.700 0.075 0.000 2.532 230 S HA 0.594 5.064 4.470 0.000 0.000 0.299 230 S C 1.027 175.675 174.600 0.080 0.000 1.105 230 S CA -0.254 57.991 58.200 0.075 0.000 1.018 230 S CB 1.292 64.550 63.200 0.097 0.000 1.021 230 S HN 0.043 nan 8.310 nan 0.000 0.483 231 A N 3.579 126.429 122.820 0.051 0.000 2.125 231 A HA 0.023 4.344 4.320 0.000 0.000 0.219 231 A C 1.776 179.397 177.584 0.061 0.000 1.156 231 A CA 1.959 54.020 52.037 0.040 0.000 0.671 231 A CB -0.959 18.055 19.000 0.024 0.000 0.794 231 A HN 0.833 nan 8.150 nan 0.000 0.459 232 T N -2.056 112.553 114.554 0.092 0.000 3.055 232 T HA 0.005 4.355 4.350 0.000 0.000 0.265 232 T C 0.241 175.091 174.700 0.250 0.000 1.111 232 T CA 0.568 62.742 62.100 0.123 0.000 1.118 232 T CB -0.072 68.845 68.868 0.081 0.000 0.909 232 T HN 0.616 nan 8.240 nan 0.000 0.501 233 W N 1.456 122.762 121.300 0.011 0.000 3.042 233 W HA 0.352 5.012 4.660 0.000 0.000 0.337 233 W C -1.775 174.775 176.519 0.052 0.000 1.086 233 W CA -0.592 56.784 57.345 0.052 0.000 1.236 233 W CB 1.867 31.387 29.460 0.101 0.000 1.381 233 W HN -0.278 nan 8.180 nan 0.000 0.472 234 T N 6.662 120.898 114.554 -0.530 0.000 2.788 234 T HA 0.262 4.612 4.350 0.000 0.000 0.296 234 T C -2.454 171.883 174.700 -0.605 0.000 1.009 234 T CA -1.163 60.701 62.100 -0.393 0.000 0.949 234 T CB 1.412 70.132 68.868 -0.246 0.000 0.946 234 T HN 0.074 nan 8.240 nan 0.000 0.453 235 P HA 0.127 nan 4.420 nan 0.000 0.260 235 P C -2.233 175.032 177.300 -0.059 0.000 1.185 235 P CA -0.793 62.278 63.100 -0.050 0.000 0.763 235 P CB -0.188 31.576 31.700 0.106 0.000 0.776 236 P HA 0.198 nan 4.420 nan 0.000 0.279 236 P C -1.055 176.305 177.300 0.100 0.000 1.252 236 P CA -0.255 62.857 63.100 0.020 0.000 0.811 236 P CB 0.993 32.708 31.700 0.025 0.000 1.035 237 V N 1.925 121.895 119.914 0.094 0.000 2.448 237 V HA 0.463 4.583 4.120 0.000 0.000 0.295 237 V C 0.584 176.742 176.094 0.107 0.000 1.025 237 V CA -0.627 61.746 62.300 0.122 0.000 0.859 237 V CB 1.520 33.437 31.823 0.156 0.000 0.988 237 V HN 0.558 nan 8.190 nan 0.000 0.431 238 V N 1.741 121.722 119.914 0.111 0.000 3.126 238 V HA 0.971 5.092 4.120 0.000 0.000 0.314 238 V C -0.134 176.016 176.094 0.094 0.000 1.138 238 V CA -0.500 61.858 62.300 0.095 0.000 1.034 238 V CB 2.326 34.206 31.823 0.095 0.000 1.075 238 V HN 0.903 nan 8.190 nan 0.000 0.442 239 T N 0.474 115.076 114.554 0.080 0.000 2.912 239 T HA 0.872 5.223 4.350 0.000 0.000 0.288 239 T C -0.394 174.347 174.700 0.069 0.000 1.030 239 T CA -0.341 61.804 62.100 0.076 0.000 1.020 239 T CB 1.494 70.403 68.868 0.068 0.000 1.056 239 T HN 1.674 nan 8.240 nan 0.000 0.480 240 I N -1.894 118.716 120.570 0.067 0.000 3.195 240 I HA 0.816 4.987 4.170 0.000 0.000 0.313 240 I C -0.961 175.195 176.117 0.065 0.000 1.237 240 I CA -1.147 60.192 61.300 0.064 0.000 0.963 240 I CB 2.266 40.301 38.000 0.059 0.000 1.278 240 I HN 0.684 nan 8.210 nan 0.000 0.460 241 S N 1.237 116.980 115.700 0.071 0.000 2.774 241 S HA 0.554 5.025 4.470 0.000 0.000 0.297 241 S C 0.683 175.311 174.600 0.046 0.000 1.143 241 S CA 0.021 58.268 58.200 0.078 0.000 1.090 241 S CB 0.991 64.282 63.200 0.152 0.000 1.019 241 S HN 1.070 nan 8.310 nan 0.000 0.482 242 G N 3.804 112.612 108.800 0.013 0.000 2.421 242 G HA2 -0.150 3.811 3.960 0.000 0.000 0.216 242 G HA3 -0.150 3.811 3.960 0.000 0.000 0.216 242 G C 1.262 176.130 174.900 -0.054 0.000 1.171 242 G CA 1.095 46.186 45.100 -0.014 0.000 0.775 242 G HN 0.696 nan 8.290 nan 0.000 0.543 243 L N 0.127 121.285 121.223 -0.109 0.000 2.013 243 L HA -0.141 4.199 4.340 0.000 0.000 0.212 243 L C 2.253 178.913 176.870 -0.350 0.000 1.073 243 L CA 2.022 56.704 54.840 -0.263 0.000 0.753 243 L CB -0.463 41.370 42.059 -0.376 0.000 0.890 243 L HN 0.341 nan 8.230 nan 0.000 0.432 244 H N -0.750 118.323 119.070 0.005 0.000 2.586 244 H HA 0.339 4.895 4.556 -0.000 0.000 0.273 244 H C 1.311 176.642 175.328 0.005 0.000 0.997 244 H CA 0.478 56.529 56.048 0.005 0.000 1.177 244 H CB -0.079 29.688 29.762 0.008 0.000 1.471 244 H HN 0.447 nan 8.280 nan 0.000 0.538 245 G N 2.287 111.128 108.800 0.069 0.000 2.323 245 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 245 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 245 G C -0.146 174.791 174.900 0.061 0.000 1.040 245 G CA 0.059 45.187 45.100 0.047 0.000 0.942 245 G HN 0.127 nan 8.290 nan 0.000 0.506 246 K N -0.331 120.115 120.400 0.076 0.000 2.182 246 K HA 0.651 4.971 4.320 0.000 0.000 0.262 246 K C 1.157 177.794 176.600 0.061 0.000 0.957 246 K CA -0.100 56.227 56.287 0.068 0.000 0.842 246 K CB 1.465 34.009 32.500 0.074 0.000 1.099 246 K HN 1.226 nan 8.250 nan 0.000 0.438 247 G N 1.602 110.436 108.800 0.058 0.000 2.184 247 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 247 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 247 G C 0.751 175.695 174.900 0.072 0.000 0.975 247 G CA 0.479 45.617 45.100 0.063 0.000 0.642 247 G HN 0.537 nan 8.290 nan 0.000 0.536 248 L N -0.172 121.091 121.223 0.068 0.000 2.131 248 L HA 0.095 4.435 4.340 0.000 0.000 0.206 248 L C 2.450 179.386 176.870 0.111 0.000 1.087 248 L CA 1.232 56.118 54.840 0.077 0.000 0.767 248 L CB -0.372 41.712 42.059 0.042 0.000 0.917 248 L HN 0.063 nan 8.230 nan 0.000 0.441 249 D N -0.416 120.040 120.400 0.094 0.000 2.117 249 D HA -0.179 4.461 4.640 0.000 0.000 0.197 249 D C 2.348 178.734 176.300 0.143 0.000 0.987 249 D CA 1.496 55.568 54.000 0.121 0.000 0.829 249 D CB 0.068 40.919 40.800 0.085 0.000 0.961 249 D HN 0.109 nan 8.370 nan 0.000 0.460 250 S N 0.106 115.870 115.700 0.107 0.000 2.368 250 S HA -0.093 4.377 4.470 0.000 0.000 0.224 250 S C 2.032 176.693 174.600 0.101 0.000 1.029 250 S CA 0.460 58.717 58.200 0.095 0.000 0.988 250 S CB -0.306 62.940 63.200 0.077 0.000 0.838 250 S HN 0.226 nan 8.310 nan 0.000 0.462 251 L N 0.817 122.108 121.223 0.112 0.000 2.012 251 L HA -0.106 4.234 4.340 0.000 0.000 0.210 251 L C 2.346 179.262 176.870 0.077 0.000 1.073 251 L CA 1.993 56.895 54.840 0.104 0.000 0.748 251 L CB -0.457 41.672 42.059 0.117 0.000 0.891 251 L HN 0.584 nan 8.230 nan 0.000 0.431 252 W N -0.263 121.001 121.300 -0.060 0.000 2.358 252 W HA -0.251 4.409 4.660 -0.000 0.000 0.303 252 W C 2.739 179.207 176.519 -0.085 0.000 1.208 252 W CA 1.617 58.899 57.345 -0.104 0.000 1.274 252 W CB -0.286 29.122 29.460 -0.087 0.000 1.138 252 W HN 0.364 nan 8.180 nan 0.000 0.515 253 S N 0.600 116.319 115.700 0.032 0.000 2.387 253 S HA -0.236 4.234 4.470 0.000 0.000 0.230 253 S C 1.864 176.419 174.600 -0.076 0.000 1.035 253 S CA 1.705 59.895 58.200 -0.017 0.000 1.014 253 S CB -0.241 62.996 63.200 0.063 0.000 0.836 253 S HN 0.328 nan 8.310 nan 0.000 0.466 254 R N 0.167 120.644 120.500 -0.038 0.000 2.075 254 R HA 0.071 4.411 4.340 0.000 0.000 0.232 254 R C 2.328 178.556 176.300 -0.120 0.000 1.126 254 R CA 1.678 57.833 56.100 0.092 0.000 0.963 254 R CB -0.444 29.983 30.300 0.210 0.000 0.858 254 R HN 0.467 nan 8.270 nan 0.000 0.435 255 I N 0.991 121.211 120.570 -0.584 0.000 2.226 255 I HA -0.240 3.930 4.170 0.000 0.000 0.245 255 I C 2.184 177.832 176.117 -0.781 0.000 1.100 255 I CA 1.224 61.851 61.300 -1.123 0.000 1.374 255 I CB -0.274 36.775 38.000 -1.585 0.000 1.057 255 I HN 0.175 nan 8.210 nan 0.000 0.413 256 E N 0.492 120.281 120.200 -0.685 0.000 2.106 256 E HA -0.263 4.087 4.350 0.000 0.000 0.192 256 E C 1.628 178.121 176.600 -0.178 0.000 0.984 256 E CA 1.430 57.594 56.400 -0.393 0.000 0.806 256 E CB -0.260 29.270 29.700 -0.283 0.000 0.750 256 E HN 0.481 nan 8.360 nan 0.000 0.458 257 D N 0.321 120.665 120.400 -0.093 0.000 2.117 257 D HA -0.193 4.447 4.640 0.000 0.000 0.198 257 D C 1.994 178.319 176.300 0.041 0.000 0.982 257 D CA 1.081 55.114 54.000 0.056 0.000 0.828 257 D CB -0.174 40.750 40.800 0.206 0.000 0.967 257 D HN 0.203 nan 8.370 nan 0.000 0.464 258 H N 0.881 119.778 119.070 -0.288 0.000 2.319 258 H HA -0.111 4.445 4.556 0.000 0.000 0.299 258 H C 2.250 177.404 175.328 -0.290 0.000 1.092 258 H CA 1.881 57.573 56.048 -0.593 0.000 1.302 258 H CB -0.158 28.926 29.762 -1.130 0.000 1.373 258 H HN 0.128 nan 8.280 nan 0.000 0.497 259 R N 0.172 120.625 120.500 -0.079 0.000 2.073 259 R HA -0.104 4.236 4.340 0.000 0.000 0.234 259 R C 2.623 178.872 176.300 -0.086 0.000 1.134 259 R CA 1.688 57.748 56.100 -0.065 0.000 0.952 259 R CB -0.100 30.152 30.300 -0.080 0.000 0.850 259 R HN 0.203 nan 8.270 nan 0.000 0.433 260 S N 0.512 116.173 115.700 -0.064 0.000 2.356 260 S HA -0.126 4.344 4.470 0.000 0.000 0.223 260 S C 1.741 176.321 174.600 -0.033 0.000 1.032 260 S CA 1.561 59.742 58.200 -0.031 0.000 1.005 260 S CB -0.105 63.092 63.200 -0.005 0.000 0.867 260 S HN 0.381 nan 8.310 nan 0.000 0.449 261 K N 0.383 120.762 120.400 -0.036 0.000 2.025 261 K HA 0.015 4.336 4.320 0.000 0.000 0.207 261 K C 1.726 178.285 176.600 -0.069 0.000 1.049 261 K CA 1.014 57.291 56.287 -0.017 0.000 0.933 261 K CB -0.232 32.301 32.500 0.055 0.000 0.714 261 K HN 0.167 nan 8.250 nan 0.000 0.438 262 L N 0.484 121.602 121.223 -0.174 0.000 2.492 262 L HA -0.036 4.304 4.340 0.000 0.000 0.223 262 L C 2.045 178.853 176.870 -0.104 0.000 1.132 262 L CA 1.243 55.973 54.840 -0.184 0.000 0.850 262 L CB -0.211 41.622 42.059 -0.376 0.000 0.966 262 L HN 0.115 nan 8.230 nan 0.000 0.454 263 T N -0.585 113.922 114.554 -0.079 0.000 2.812 263 T HA -0.102 4.248 4.350 0.000 0.000 0.264 263 T C 2.074 176.759 174.700 -0.025 0.000 1.042 263 T CA 1.197 63.274 62.100 -0.038 0.000 1.140 263 T CB -0.197 68.657 68.868 -0.024 0.000 0.870 263 T HN 0.382 nan 8.240 nan 0.000 0.445 264 A N 1.823 124.630 122.820 -0.022 0.000 1.940 264 A HA -0.138 4.183 4.320 0.000 0.000 0.219 264 A C 2.498 180.077 177.584 -0.009 0.000 1.176 264 A CA 2.187 54.218 52.037 -0.010 0.000 0.631 264 A CB -1.095 17.903 19.000 -0.003 0.000 0.814 264 A HN 0.626 nan 8.150 nan 0.000 0.446 265 T N -4.588 109.957 114.554 -0.015 0.000 3.100 265 T HA 0.387 4.737 4.350 0.000 0.000 0.253 265 T C 1.459 176.152 174.700 -0.011 0.000 1.118 265 T CA 1.070 63.164 62.100 -0.011 0.000 1.058 265 T CB 0.051 68.912 68.868 -0.012 0.000 0.953 265 T HN 1.707 nan 8.240 nan 0.000 0.515 266 G N 1.369 110.160 108.800 -0.015 0.000 2.179 266 G HA2 -0.296 3.665 3.960 0.000 0.000 0.260 266 G HA3 -0.296 3.665 3.960 0.000 0.000 0.260 266 G C 0.636 175.529 174.900 -0.012 0.000 0.977 266 G CA 0.429 45.523 45.100 -0.010 0.000 0.641 266 G HN 0.566 nan 8.290 nan 0.000 0.533 267 E N -0.291 119.895 120.200 -0.024 0.000 2.152 267 E HA 0.024 4.374 4.350 0.000 0.000 0.192 267 E C 2.487 179.075 176.600 -0.020 0.000 0.983 267 E CA 0.876 57.262 56.400 -0.024 0.000 0.818 267 E CB -0.043 29.634 29.700 -0.038 0.000 0.758 267 E HN 0.529 nan 8.360 nan 0.000 0.467 268 I N 1.341 121.894 120.570 -0.028 0.000 2.127 268 I HA -0.269 3.901 4.170 0.000 0.000 0.241 268 I C 2.531 178.658 176.117 0.016 0.000 1.075 268 I CA 1.344 62.645 61.300 0.001 0.000 1.334 268 I CB -1.410 36.590 38.000 0.001 0.000 1.040 268 I HN 0.048 nan 8.210 nan 0.000 0.405 269 A N 0.997 123.823 122.820 0.010 0.000 1.902 269 A HA -0.108 4.212 4.320 0.000 0.000 0.217 269 A C 2.522 180.115 177.584 0.015 0.000 1.181 269 A CA 1.934 53.981 52.037 0.015 0.000 0.623 269 A CB -1.372 17.634 19.000 0.011 0.000 0.818 269 A HN 0.447 nan 8.150 nan 0.000 0.443 270 G N -0.388 108.416 108.800 0.008 0.000 2.446 270 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 270 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 270 G C 1.673 176.578 174.900 0.008 0.000 1.168 270 G CA 1.273 46.376 45.100 0.006 0.000 0.771 270 G HN 0.582 nan 8.290 nan 0.000 0.551 271 K N 0.275 120.682 120.400 0.012 0.000 2.057 271 K HA -0.045 4.275 4.320 0.000 0.000 0.207 271 K C 2.708 179.324 176.600 0.027 0.000 1.049 271 K CA 0.855 57.151 56.287 0.016 0.000 0.931 271 K CB -0.160 32.356 32.500 0.027 0.000 0.714 271 K HN 0.188 nan 8.250 nan 0.000 0.440 272 R N -0.038 120.486 120.500 0.040 0.000 2.096 272 R HA -0.045 4.295 4.340 0.000 0.000 0.235 272 R C 2.362 178.691 176.300 0.047 0.000 1.127 272 R CA 1.100 57.235 56.100 0.059 0.000 0.968 272 R CB -0.081 30.255 30.300 0.060 0.000 0.861 272 R HN 0.102 nan 8.270 nan 0.000 0.440 273 R N 0.587 121.104 120.500 0.028 0.000 2.090 273 R HA -0.104 4.236 4.340 0.000 0.000 0.228 273 R C 1.976 178.280 176.300 0.005 0.000 1.110 273 R CA 1.111 57.222 56.100 0.019 0.000 0.973 273 R CB -0.324 29.984 30.300 0.014 0.000 0.869 273 R HN 0.418 nan 8.270 nan 0.000 0.440 274 E N 1.128 121.324 120.200 -0.006 0.000 2.077 274 E HA -0.194 4.156 4.350 0.000 0.000 0.193 274 E C 1.840 178.392 176.600 -0.080 0.000 0.989 274 E CA 1.121 57.501 56.400 -0.033 0.000 0.800 274 E CB 0.154 29.831 29.700 -0.037 0.000 0.746 274 E HN 0.365 nan 8.360 nan 0.000 0.452 275 Q N 0.197 119.960 119.800 -0.062 0.000 2.084 275 Q HA -0.184 4.157 4.340 0.000 0.000 0.202 275 Q C 1.864 177.797 176.000 -0.113 0.000 0.978 275 Q CA 1.509 57.237 55.803 -0.124 0.000 0.844 275 Q CB -0.023 28.770 28.738 0.092 0.000 0.898 275 Q HN 0.327 nan 8.270 nan 0.000 0.426 276 D N 0.054 120.480 120.400 0.043 0.000 2.123 276 D HA -0.130 4.511 4.640 0.000 0.000 0.196 276 D C 1.974 178.281 176.300 0.011 0.000 0.992 276 D CA 0.974 55.029 54.000 0.092 0.000 0.833 276 D CB -0.127 40.712 40.800 0.066 0.000 0.954 276 D HN 0.060 nan 8.370 nan 0.000 0.455 277 V N 1.000 120.897 119.914 -0.028 0.000 2.358 277 V HA -0.209 3.912 4.120 0.000 0.000 0.246 277 V C 2.463 178.554 176.094 -0.004 0.000 1.047 277 V CA 1.415 63.706 62.300 -0.016 0.000 1.035 277 V CB -0.405 31.447 31.823 0.048 0.000 0.658 277 V HN 0.178 nan 8.190 nan 0.000 0.452 278 K N -0.710 119.600 120.400 -0.150 0.000 2.032 278 K HA -0.194 4.126 4.320 0.000 0.000 0.209 278 K C 0.919 177.330 176.600 -0.316 0.000 1.048 278 K CA 1.234 57.326 56.287 -0.325 0.000 0.927 278 K CB -0.160 31.921 32.500 -0.700 0.000 0.712 278 K HN 0.502 nan 8.250 nan 0.000 0.441 282 A N 0.577 123.454 122.820 0.096 0.000 1.933 282 A HA -0.147 4.174 4.320 0.000 0.000 0.218 282 A C 1.765 179.444 177.584 0.158 0.000 1.175 282 A CA 1.905 54.055 52.037 0.188 0.000 0.628 282 A CB -0.608 18.648 19.000 0.427 0.000 0.814 282 A HN 0.255 nan 8.150 nan 0.000 0.444 283 L N -0.075 121.215 121.223 0.111 0.000 2.056 283 L HA -0.068 4.273 4.340 0.000 0.000 0.207 283 L C 2.361 179.271 176.870 0.066 0.000 1.078 283 L CA 1.773 56.659 54.840 0.075 0.000 0.749 283 L CB -0.624 41.456 42.059 0.036 0.000 0.901 283 L HN 0.141 nan 8.230 nan 0.000 0.433 284 V N -0.136 119.789 119.914 0.018 0.000 2.282 284 V HA -0.388 3.732 4.120 0.000 0.000 0.249 284 V C 2.413 178.639 176.094 0.218 0.000 1.057 284 V CA 2.421 64.769 62.300 0.080 0.000 1.032 284 V CB -1.027 30.855 31.823 0.099 0.000 0.645 284 V HN 0.628 nan 8.190 nan 0.000 0.447 285 H N -0.794 118.393 119.070 0.195 0.000 2.428 285 H HA -0.151 4.405 4.556 0.000 0.000 0.296 285 H C 2.402 177.816 175.328 0.143 0.000 1.062 285 H CA 1.143 57.287 56.048 0.160 0.000 1.350 285 H CB 0.214 30.065 29.762 0.148 0.000 1.403 285 H HN 0.439 nan 8.280 nan 0.000 0.533 286 E N 1.745 122.093 120.200 0.246 0.000 2.077 286 E HA -0.152 4.199 4.350 0.000 0.000 0.193 286 E C 2.090 178.803 176.600 0.187 0.000 0.989 286 E CA 1.146 57.655 56.400 0.181 0.000 0.800 286 E CB 0.032 29.806 29.700 0.123 0.000 0.746 286 E HN 0.309 nan 8.360 nan 0.000 0.452 287 R N -0.432 120.161 120.500 0.154 0.000 2.092 287 R HA -0.071 4.270 4.340 0.000 0.000 0.231 287 R C 2.359 178.734 176.300 0.125 0.000 1.119 287 R CA 1.158 57.330 56.100 0.120 0.000 0.970 287 R CB -0.472 29.882 30.300 0.091 0.000 0.864 287 R HN 0.233 nan 8.270 nan 0.000 0.440 288 L N 0.524 121.843 121.223 0.159 0.000 2.046 288 L HA -0.219 4.121 4.340 0.000 0.000 0.208 288 L C 2.325 179.266 176.870 0.118 0.000 1.077 288 L CA 1.940 56.861 54.840 0.134 0.000 0.747 288 L CB -0.819 41.335 42.059 0.159 0.000 0.896 288 L HN 0.273 nan 8.230 nan 0.000 0.432 289 H N -1.069 118.043 119.070 0.070 0.000 2.353 289 H HA -0.153 4.403 4.556 0.001 0.000 0.300 289 H C 1.932 177.283 175.328 0.039 0.000 1.090 289 H CA 1.785 57.862 56.048 0.048 0.000 1.327 289 H CB 0.288 30.083 29.762 0.055 0.000 1.383 289 H HN 0.398 nan 8.280 nan 0.000 0.508 290 Q N 0.870 120.729 119.800 0.099 0.000 2.135 290 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 290 Q C 2.536 178.516 176.000 -0.034 0.000 0.981 290 Q CA 0.914 56.735 55.803 0.031 0.000 0.856 290 Q CB -0.370 28.417 28.738 0.083 0.000 0.902 290 Q HN 0.533 nan 8.270 nan 0.000 0.425 291 R N -0.024 120.469 120.500 -0.011 0.000 2.096 291 R HA -0.015 4.325 4.340 0.000 0.000 0.235 291 R C 2.244 178.510 176.300 -0.056 0.000 1.127 291 R CA 0.779 56.867 56.100 -0.019 0.000 0.968 291 R CB -0.271 30.033 30.300 0.007 0.000 0.861 291 R HN 0.253 nan 8.270 nan 0.000 0.440 292 L N 0.928 122.094 121.223 -0.096 0.000 2.552 292 L HA -0.028 4.313 4.340 0.000 0.000 0.227 292 L C 1.504 178.274 176.870 -0.166 0.000 1.146 292 L CA 0.381 55.150 54.840 -0.118 0.000 0.858 292 L CB 0.265 42.257 42.059 -0.112 0.000 0.969 292 L HN 0.080 nan 8.230 nan 0.000 0.451 293 V N -5.496 114.295 119.914 -0.206 0.000 3.166 293 V HA 0.410 4.531 4.120 0.000 0.000 0.332 293 V C 1.448 177.490 176.094 -0.087 0.000 1.434 293 V CA 0.284 62.484 62.300 -0.165 0.000 1.121 293 V CB -0.010 31.667 31.823 -0.243 0.000 1.062 293 V HN 0.117 nan 8.190 nan 0.000 0.489 294 G N 1.306 110.067 108.800 -0.066 0.000 2.744 294 G HA2 0.266 4.226 3.960 0.000 0.000 0.211 294 G HA3 0.266 4.226 3.960 0.000 0.000 0.211 294 G C 0.579 175.464 174.900 -0.025 0.000 1.143 294 G CA 0.927 46.006 45.100 -0.035 0.000 0.788 294 G HN 0.991 nan 8.290 nan 0.000 0.534 295 S N -2.552 113.130 115.700 -0.029 0.000 2.607 295 S HA 0.671 5.141 4.470 0.000 0.000 0.273 295 S C 0.934 175.520 174.600 -0.023 0.000 1.148 295 S CA 0.210 58.398 58.200 -0.021 0.000 0.833 295 S CB 1.502 64.691 63.200 -0.018 0.000 1.130 295 S HN 0.446 nan 8.310 nan 0.000 0.470 296 A N 1.074 123.884 122.820 -0.016 0.000 1.902 296 A HA -0.029 4.291 4.320 0.000 0.000 0.217 296 A C 1.791 179.365 177.584 -0.016 0.000 1.181 296 A CA 2.031 54.059 52.037 -0.014 0.000 0.623 296 A CB -1.238 17.757 19.000 -0.010 0.000 0.818 296 A HN 0.907 nan 8.150 nan 0.000 0.443 297 E N -0.409 119.782 120.200 -0.016 0.000 2.077 297 E HA -0.100 4.250 4.350 0.000 0.000 0.193 297 E C 1.962 178.549 176.600 -0.021 0.000 0.989 297 E CA 1.366 57.757 56.400 -0.016 0.000 0.800 297 E CB -0.331 29.361 29.700 -0.014 0.000 0.746 297 E HN 0.376 nan 8.360 nan 0.000 0.452 298 V N 0.704 120.603 119.914 -0.026 0.000 2.379 298 V HA -0.184 3.936 4.120 0.000 0.000 0.245 298 V C 2.367 178.436 176.094 -0.041 0.000 1.044 298 V CA 1.750 64.030 62.300 -0.033 0.000 1.036 298 V CB -0.464 31.337 31.823 -0.036 0.000 0.664 298 V HN 0.182 nan 8.190 nan 0.000 0.453 299 R N 0.133 120.607 120.500 -0.044 0.000 2.083 299 R HA -0.256 4.084 4.340 0.000 0.000 0.237 299 R C 2.448 178.731 176.300 -0.029 0.000 1.137 299 R CA 2.218 58.290 56.100 -0.047 0.000 0.951 299 R CB -0.326 29.950 30.300 -0.039 0.000 0.851 299 R HN 0.628 nan 8.270 nan 0.000 0.434 300 Q N -0.276 119.511 119.800 -0.021 0.000 2.061 300 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 300 Q C 1.901 177.892 176.000 -0.016 0.000 0.984 300 Q CA 1.948 57.743 55.803 -0.014 0.000 0.846 300 Q CB -0.151 28.580 28.738 -0.012 0.000 0.902 300 Q HN 0.493 nan 8.270 nan 0.000 0.421 301 A N -0.108 122.700 122.820 -0.021 0.000 1.873 301 A HA -0.149 4.171 4.320 0.000 0.000 0.215 301 A C 2.230 179.799 177.584 -0.025 0.000 1.186 301 A CA 1.835 53.858 52.037 -0.024 0.000 0.616 301 A CB -0.971 18.014 19.000 -0.026 0.000 0.823 301 A HN 0.491 nan 8.150 nan 0.000 0.442 302 T N 0.484 115.022 114.554 -0.028 0.000 2.720 302 T HA -0.074 4.276 4.350 0.000 0.000 0.268 302 T C 2.196 176.889 174.700 -0.012 0.000 1.037 302 T CA 1.709 63.794 62.100 -0.025 0.000 1.144 302 T CB -0.467 68.377 68.868 -0.040 0.000 0.864 302 T HN 0.594 nan 8.240 nan 0.000 0.444 303 A N 1.230 124.045 122.820 -0.008 0.000 1.933 303 A HA -0.101 4.220 4.320 0.000 0.000 0.218 303 A C 2.215 179.802 177.584 0.004 0.000 1.175 303 A CA 1.896 53.935 52.037 0.004 0.000 0.628 303 A CB -0.499 18.504 19.000 0.005 0.000 0.814 303 A HN 0.455 nan 8.150 nan 0.000 0.444 304 E N 0.289 120.487 120.200 -0.003 0.000 2.107 304 E HA 0.031 4.381 4.350 0.000 0.000 0.191 304 E C 2.001 178.599 176.600 -0.004 0.000 0.982 304 E CA 1.392 57.791 56.400 -0.002 0.000 0.809 304 E CB -0.499 29.197 29.700 -0.007 0.000 0.756 304 E HN 0.425 nan 8.360 nan 0.000 0.459 305 A N 0.924 123.734 122.820 -0.016 0.000 1.883 305 A HA -0.273 4.047 4.320 0.000 0.000 0.217 305 A C 2.257 179.842 177.584 0.002 0.000 1.186 305 A CA 1.979 54.004 52.037 -0.021 0.000 0.624 305 A CB -0.819 18.164 19.000 -0.029 0.000 0.822 305 A HN 0.459 nan 8.150 nan 0.000 0.444 306 E N -0.637 119.567 120.200 0.006 0.000 2.051 306 E HA -0.234 4.116 4.350 0.000 0.000 0.192 306 E C 2.344 178.957 176.600 0.021 0.000 0.991 306 E CA 1.141 57.550 56.400 0.015 0.000 0.799 306 E CB -0.171 29.540 29.700 0.018 0.000 0.748 306 E HN 0.549 nan 8.360 nan 0.000 0.449 307 R N 0.043 120.555 120.500 0.021 0.000 2.091 307 R HA -0.163 4.178 4.340 0.000 0.000 0.238 307 R C 2.233 178.555 176.300 0.036 0.000 1.136 307 R CA 1.325 57.440 56.100 0.025 0.000 0.959 307 R CB -0.332 29.981 30.300 0.021 0.000 0.856 307 R HN 0.223 nan 8.270 nan 0.000 0.437 308 A N 0.200 123.050 122.820 0.050 0.000 1.908 308 A HA -0.115 4.206 4.320 0.000 0.000 0.218 308 A C 2.277 179.915 177.584 0.090 0.000 1.181 308 A CA 1.633 53.728 52.037 0.096 0.000 0.627 308 A CB -0.482 18.603 19.000 0.142 0.000 0.818 308 A HN 0.235 nan 8.150 nan 0.000 0.445 309 V N -0.303 119.650 119.914 0.065 0.000 2.307 309 V HA -0.195 3.925 4.120 0.000 0.000 0.245 309 V C 3.052 179.165 176.094 0.032 0.000 1.045 309 V CA 1.777 64.108 62.300 0.051 0.000 1.024 309 V CB -1.205 30.640 31.823 0.036 0.000 0.651 309 V HN 0.608 nan 8.190 nan 0.000 0.449 310 A N 0.601 123.437 122.820 0.026 0.000 1.940 310 A HA -0.120 4.200 4.320 0.000 0.000 0.219 310 A C 2.229 179.822 177.584 0.016 0.000 1.176 310 A CA 1.931 53.979 52.037 0.018 0.000 0.631 310 A CB -1.012 17.998 19.000 0.018 0.000 0.814 310 A HN 0.573 nan 8.150 nan 0.000 0.446 311 G N -1.890 106.923 108.800 0.020 0.000 2.920 311 G HA2 0.360 4.320 3.960 0.000 0.000 0.208 311 G HA3 0.360 4.320 3.960 0.000 0.000 0.208 311 G C 1.131 176.034 174.900 0.005 0.000 1.159 311 G CA 0.513 45.622 45.100 0.014 0.000 0.784 311 G HN 1.618 nan 8.290 nan 0.000 0.535 312 G N 0.253 109.056 108.800 0.005 0.000 2.225 312 G HA2 -0.282 3.678 3.960 0.000 0.000 0.267 312 G HA3 -0.282 3.678 3.960 0.000 0.000 0.267 312 G C 0.743 175.619 174.900 -0.040 0.000 1.024 312 G CA 0.805 45.899 45.100 -0.011 0.000 0.784 312 G HN 0.571 nan 8.290 nan 0.000 0.507 313 E N -1.005 119.173 120.200 -0.036 0.000 2.307 313 E HA 0.129 4.479 4.350 0.000 0.000 0.195 313 E C 0.802 177.172 176.600 -0.384 0.000 0.975 313 E CA 0.348 56.670 56.400 -0.130 0.000 0.878 313 E CB 0.395 30.079 29.700 -0.027 0.000 0.845 313 E HN 0.713 nan 8.360 nan 0.000 0.488 314 H N -0.443 118.625 119.070 -0.003 0.000 2.851 314 H HA 0.224 4.780 4.556 0.000 0.000 0.372 314 H C -0.350 174.975 175.328 -0.005 0.000 1.158 314 H CA -0.682 55.364 56.048 -0.004 0.000 1.159 314 H CB 1.960 31.719 29.762 -0.004 0.000 1.757 314 H HN 0.034 nan 8.280 nan 0.000 0.546 315 S N 1.766 117.524 115.700 0.096 0.000 2.614 315 S HA 0.123 4.594 4.470 0.000 0.000 0.265 315 S C -1.755 172.874 174.600 0.048 0.000 1.303 315 S CA -0.958 57.271 58.200 0.048 0.000 1.000 315 S CB 1.570 64.787 63.200 0.028 0.000 0.935 315 S HN 0.334 nan 8.310 nan 0.000 0.551 316 P HA -0.088 nan 4.420 nan 0.000 0.216 316 P C 1.556 178.863 177.300 0.010 0.000 1.153 316 P CA 2.053 65.162 63.100 0.015 0.000 0.858 316 P CB -0.272 31.430 31.700 0.003 0.000 0.789 317 A N -0.260 122.566 122.820 0.010 0.000 1.930 317 A HA -0.073 4.247 4.320 0.000 0.000 0.217 317 A C 2.307 179.897 177.584 0.009 0.000 1.175 317 A CA 1.938 53.978 52.037 0.004 0.000 0.627 317 A CB -1.526 17.476 19.000 0.003 0.000 0.815 317 A HN 0.198 nan 8.150 nan 0.000 0.443 318 A N -0.422 122.414 122.820 0.027 0.000 1.930 318 A HA 0.150 4.470 4.320 0.000 0.000 0.217 318 A C 2.384 179.965 177.584 -0.004 0.000 1.175 318 A CA 1.830 53.883 52.037 0.027 0.000 0.627 318 A CB -1.309 17.746 19.000 0.091 0.000 0.815 318 A HN 0.685 nan 8.150 nan 0.000 0.443 319 G N -0.440 108.366 108.800 0.010 0.000 2.418 319 G HA2 0.005 3.966 3.960 0.000 0.000 0.217 319 G HA3 0.005 3.966 3.960 0.000 0.000 0.217 319 G C 1.743 176.632 174.900 -0.018 0.000 1.158 319 G CA 1.407 46.501 45.100 -0.010 0.000 0.771 319 G HN 0.783 nan 8.290 nan 0.000 0.545 320 A N 1.004 123.816 122.820 -0.013 0.000 1.933 320 A HA -0.045 4.275 4.320 0.000 0.000 0.218 320 A C 2.090 179.662 177.584 -0.020 0.000 1.175 320 A CA 2.118 54.144 52.037 -0.018 0.000 0.628 320 A CB -0.393 18.595 19.000 -0.019 0.000 0.814 320 A HN 0.277 nan 8.150 nan 0.000 0.444 321 D N 0.081 120.469 120.400 -0.019 0.000 2.144 321 D HA -0.031 4.609 4.640 0.000 0.000 0.199 321 D C 2.240 178.523 176.300 -0.028 0.000 0.984 321 D CA 1.438 55.425 54.000 -0.020 0.000 0.834 321 D CB -0.421 40.369 40.800 -0.017 0.000 0.955 321 D HN 0.415 nan 8.370 nan 0.000 0.465 322 A N 1.115 123.911 122.820 -0.041 0.000 1.883 322 A HA -0.172 4.148 4.320 0.000 0.000 0.217 322 A C 2.142 179.704 177.584 -0.037 0.000 1.186 322 A CA 0.978 52.985 52.037 -0.051 0.000 0.624 322 A CB -0.561 18.393 19.000 -0.076 0.000 0.822 322 A HN 0.123 nan 8.150 nan 0.000 0.444 323 I N 0.130 120.682 120.570 -0.030 0.000 2.208 323 I HA -0.266 3.905 4.170 0.000 0.000 0.245 323 I C 2.948 179.053 176.117 -0.019 0.000 1.097 323 I CA 1.429 62.715 61.300 -0.024 0.000 1.363 323 I CB -1.715 36.274 38.000 -0.020 0.000 1.051 323 I HN 0.373 nan 8.210 nan 0.000 0.413 324 A N 0.968 123.777 122.820 -0.017 0.000 1.908 324 A HA -0.263 4.058 4.320 0.000 0.000 0.218 324 A C 2.462 180.039 177.584 -0.011 0.000 1.181 324 A CA 2.835 54.865 52.037 -0.012 0.000 0.627 324 A CB -1.212 17.782 19.000 -0.011 0.000 0.818 324 A HN 0.570 nan 8.150 nan 0.000 0.445 325 T N -1.530 113.014 114.554 -0.017 0.000 2.833 325 T HA -0.064 4.287 4.350 0.000 0.000 0.269 325 T C 1.797 176.488 174.700 -0.015 0.000 1.054 325 T CA 1.436 63.526 62.100 -0.016 0.000 1.135 325 T CB -0.586 68.269 68.868 -0.021 0.000 0.869 325 T HN 0.332 nan 8.240 nan 0.000 0.466 326 L N 0.026 121.238 121.223 -0.018 0.000 2.056 326 L HA 0.085 4.425 4.340 0.000 0.000 0.207 326 L C 2.784 179.647 176.870 -0.012 0.000 1.078 326 L CA 1.192 56.022 54.840 -0.018 0.000 0.749 326 L CB -0.575 41.470 42.059 -0.022 0.000 0.901 326 L HN 0.256 nan 8.230 nan 0.000 0.433 327 I N -0.013 120.551 120.570 -0.008 0.000 2.252 327 I HA -0.185 3.985 4.170 0.000 0.000 0.245 327 I C 2.665 178.783 176.117 0.001 0.000 1.102 327 I CA 1.407 62.706 61.300 -0.001 0.000 1.385 327 I CB -0.856 37.148 38.000 0.005 0.000 1.064 327 I HN 0.252 nan 8.210 nan 0.000 0.414 328 G N 1.354 110.154 108.800 -0.001 0.000 2.440 328 G HA2 -0.131 3.829 3.960 0.000 0.000 0.218 328 G HA3 -0.131 3.829 3.960 0.000 0.000 0.218 328 G C 0.882 175.781 174.900 -0.002 0.000 1.154 328 G CA 0.319 45.419 45.100 -0.000 0.000 0.767 328 G HN 0.018 nan 8.290 nan 0.000 0.552 329 L N 0.000 121.220 121.223 -0.005 0.000 2.949 329 L HA 0.000 4.340 4.340 0.000 0.000 0.249 329 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 329 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502