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 3nep_1_X DATA FIRST_RESID 22 DATA SEQUENCE MKVTVIGAGN VGATVAECVA RQDVAKEVVM VDIKDGMPQG KALDMRESSP DATA SEQUENCE IHGFDTRVTG TNDYGPTEDS DVCIITAGLX XXXXXXXRDD LLAKNTEIVG DATA SEQUENCE GVTEQFVEGS DSTIIVVANP LDVMTYVAYE ASGFPTNRVM GMAGVLDTGR DATA SEQUENCE FRSFIAEELD VSVRDVQALL MGGHGDTMVP LPRYTTVGIP VXXXPQLIDD DATA SEQUENCE ARIEEIVERT KGAGGEIVDL MGTSAWYAPG AAAAEMTEAI LKDNKRILPC DATA SEQUENCE AAYCDGEYGX LDDLFIGVPV KLGAGGVEXE VIEVDLDADE KAQLKTSAGH DATA SEQUENCE VHSNLDDLQR LRDEGK 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 22 M HA 0.000 nan 4.480 nan 0.000 0.227 22 M C 0.000 176.318 176.300 0.030 0.000 1.140 22 M CA 0.000 55.315 55.300 0.025 0.000 0.988 22 M CB 0.000 32.613 32.600 0.022 0.000 1.302 23 K N 1.632 122.056 120.400 0.040 0.000 2.427 23 K HA 0.831 5.166 4.320 0.025 0.000 0.252 23 K C -2.071 174.565 176.600 0.061 0.000 0.931 23 K CA -0.616 55.700 56.287 0.049 0.000 0.793 23 K CB 2.413 34.948 32.500 0.058 0.000 1.211 23 K HN 0.552 nan 8.250 nan 0.000 0.426 24 V N 2.656 122.598 119.914 0.046 0.000 2.540 24 V HA 0.408 4.543 4.120 0.025 0.000 0.302 24 V C -0.555 175.555 176.094 0.026 0.000 1.035 24 V CA -0.680 61.641 62.300 0.034 0.000 0.873 24 V CB 2.044 33.868 31.823 0.003 0.000 0.992 24 V HN 0.863 nan 8.190 nan 0.000 0.428 25 T N 3.891 118.451 114.554 0.010 0.000 2.823 25 T HA 0.626 4.991 4.350 0.025 0.000 0.279 25 T C -0.567 174.062 174.700 -0.119 0.000 0.998 25 T CA -0.359 61.718 62.100 -0.038 0.000 0.994 25 T CB 1.694 70.557 68.868 -0.008 0.000 0.960 25 T HN 0.364 nan 8.240 nan 0.000 0.448 26 V N 4.684 124.537 119.914 -0.102 0.000 2.378 26 V HA 0.453 4.588 4.120 0.025 0.000 0.288 26 V C -0.120 175.908 176.094 -0.110 0.000 1.016 26 V CA -0.814 61.422 62.300 -0.107 0.000 0.840 26 V CB 1.323 33.100 31.823 -0.076 0.000 0.994 26 V HN 0.788 nan 8.190 nan 0.000 0.431 27 I N 4.569 125.071 120.570 -0.114 0.000 2.325 27 I HA 0.663 4.848 4.170 0.025 0.000 0.291 27 I C 0.820 176.905 176.117 -0.054 0.000 1.019 27 I CA 0.084 61.342 61.300 -0.070 0.000 1.302 27 I CB 1.121 39.102 38.000 -0.031 0.000 1.401 27 I HN 0.886 nan 8.210 nan 0.000 0.485 28 G N 4.504 113.274 108.800 -0.051 0.000 3.338 28 G HA2 0.082 4.057 3.960 0.025 0.000 0.686 28 G HA3 0.082 4.057 3.960 0.025 0.000 0.686 28 G C -0.235 174.624 174.900 -0.068 0.000 1.053 28 G CA -0.289 44.781 45.100 -0.051 0.000 0.852 28 G HN 0.949 nan 8.290 nan 0.000 0.545 29 A N 1.849 124.625 122.820 -0.073 0.000 2.594 29 A HA 0.779 5.114 4.320 0.025 0.000 0.287 29 A C 1.493 179.012 177.584 -0.108 0.000 1.227 29 A CA 1.191 53.178 52.037 -0.084 0.000 0.952 29 A CB -0.079 18.876 19.000 -0.075 0.000 1.161 29 A HN 2.154 nan 8.150 nan 0.000 0.524 30 G N -0.348 108.381 108.800 -0.117 0.000 2.516 30 G HA2 0.202 4.177 3.960 0.025 0.000 0.276 30 G HA3 0.202 4.177 3.960 0.025 0.000 0.276 30 G C 0.688 175.445 174.900 -0.239 0.000 1.390 30 G CA -0.139 44.862 45.100 -0.166 0.000 1.050 30 G HN 0.258 nan 8.290 nan 0.000 0.519 31 N N -1.002 117.475 118.700 -0.372 0.000 2.061 31 N HA -0.161 4.594 4.740 0.025 0.000 0.193 31 N C 2.359 177.666 175.510 -0.338 0.000 1.030 31 N CA 1.370 54.039 53.050 -0.635 0.000 0.856 31 N CB -0.558 37.230 38.487 -1.165 0.000 1.023 31 N HN 0.187 nan 8.380 nan 0.000 0.424 32 V N 0.768 120.599 119.914 -0.137 0.000 2.323 32 V HA -0.092 4.043 4.120 0.025 0.000 0.244 32 V C 2.506 178.576 176.094 -0.040 0.000 1.041 32 V CA 1.983 64.275 62.300 -0.013 0.000 1.025 32 V CB -1.236 30.603 31.823 0.027 0.000 0.656 32 V HN 0.339 nan 8.190 nan 0.000 0.451 33 G N -0.255 108.505 108.800 -0.067 0.000 2.421 33 G HA2 -0.199 3.776 3.960 0.025 0.000 0.216 33 G HA3 -0.199 3.776 3.960 0.025 0.000 0.216 33 G C 1.771 176.630 174.900 -0.068 0.000 1.171 33 G CA 1.047 46.109 45.100 -0.063 0.000 0.775 33 G HN 0.597 nan 8.290 nan 0.000 0.543 34 A N 0.218 122.982 122.820 -0.093 0.000 1.933 34 A HA -0.012 4.323 4.320 0.025 0.000 0.218 34 A C 2.520 180.070 177.584 -0.058 0.000 1.175 34 A CA 2.432 54.419 52.037 -0.084 0.000 0.628 34 A CB -0.875 18.055 19.000 -0.117 0.000 0.814 34 A HN 0.302 nan 8.150 nan 0.000 0.444 35 T N -0.332 114.192 114.554 -0.050 0.000 2.777 35 T HA -0.107 4.258 4.350 0.025 0.000 0.266 35 T C 1.895 176.596 174.700 0.001 0.000 1.040 35 T CA 1.507 63.612 62.100 0.009 0.000 1.141 35 T CB -0.428 68.482 68.868 0.070 0.000 0.868 35 T HN 0.169 nan 8.240 nan 0.000 0.444 36 V N 1.863 121.770 119.914 -0.012 0.000 2.287 36 V HA -0.216 3.919 4.120 0.025 0.000 0.248 36 V C 2.908 178.974 176.094 -0.046 0.000 1.053 36 V CA 1.851 64.138 62.300 -0.023 0.000 1.027 36 V CB -1.299 30.509 31.823 -0.026 0.000 0.646 36 V HN 0.538 nan 8.190 nan 0.000 0.447 37 A N -0.657 122.131 122.820 -0.053 0.000 1.865 37 A HA -0.273 4.062 4.320 0.025 0.000 0.217 37 A C 2.351 179.875 177.584 -0.099 0.000 1.191 37 A CA 2.003 54.000 52.037 -0.067 0.000 0.623 37 A CB -0.570 18.396 19.000 -0.055 0.000 0.826 37 A HN 0.532 nan 8.150 nan 0.000 0.444 38 E N -0.284 119.864 120.200 -0.086 0.000 2.110 38 E HA -0.173 4.192 4.350 0.025 0.000 0.193 38 E C 2.132 178.617 176.600 -0.191 0.000 0.988 38 E CA 1.417 57.742 56.400 -0.127 0.000 0.804 38 E CB -0.311 29.364 29.700 -0.042 0.000 0.745 38 E HN 0.610 nan 8.360 nan 0.000 0.458 39 C N -0.012 119.219 119.300 -0.114 0.000 2.446 39 C HA -0.082 4.392 4.460 0.025 0.000 0.277 39 C C 2.812 177.713 174.990 -0.149 0.000 1.275 39 C CA 0.550 59.501 59.018 -0.112 0.000 1.727 39 C CB -0.877 26.836 27.740 -0.045 0.000 2.010 39 C HN 0.262 nan 8.230 nan 0.000 0.486 40 V N 1.333 121.168 119.914 -0.131 0.000 2.343 40 V HA -0.195 3.940 4.120 0.025 0.000 0.247 40 V C 2.684 178.658 176.094 -0.201 0.000 1.051 40 V CA 2.177 64.401 62.300 -0.125 0.000 1.036 40 V CB -1.228 30.544 31.823 -0.084 0.000 0.654 40 V HN 0.599 nan 8.190 nan 0.000 0.451 41 A N -0.101 122.533 122.820 -0.309 0.000 1.902 41 A HA -0.189 4.146 4.320 0.025 0.000 0.217 41 A C 2.345 179.428 177.584 -0.835 0.000 1.181 41 A CA 1.375 53.093 52.037 -0.531 0.000 0.623 41 A CB -0.456 18.147 19.000 -0.661 0.000 0.818 41 A HN 0.413 nan 8.150 nan 0.000 0.443 42 R N -0.166 119.873 120.500 -0.768 0.000 2.152 42 R HA -0.146 4.209 4.340 0.025 0.000 0.232 42 R C 2.068 178.247 176.300 -0.202 0.000 1.117 42 R CA 1.526 57.312 56.100 -0.524 0.000 0.981 42 R CB -0.500 29.589 30.300 -0.352 0.000 0.870 42 R HN 0.751 nan 8.270 nan 0.000 0.451 43 Q N 0.210 119.910 119.800 -0.167 0.000 2.291 43 Q HA -0.127 4.228 4.340 0.025 0.000 0.205 43 Q C 0.064 176.046 176.000 -0.030 0.000 0.970 43 Q CA 0.580 56.340 55.803 -0.073 0.000 0.876 43 Q CB -0.053 28.647 28.738 -0.064 0.000 0.935 43 Q HN 0.153 nan 8.270 nan 0.000 0.455 44 D N -1.056 119.320 120.400 -0.039 0.000 2.772 44 D HA -0.149 4.506 4.640 0.025 0.000 0.233 44 D C 0.423 176.740 176.300 0.028 0.000 1.143 44 D CA 0.790 54.813 54.000 0.038 0.000 0.700 44 D CB -0.891 39.970 40.800 0.103 0.000 1.076 44 D HN 0.285 nan 8.370 nan 0.000 0.430 45 V N -3.611 116.305 119.914 0.003 0.000 3.048 45 V HA 0.596 4.731 4.120 0.025 0.000 0.241 45 V C 1.283 177.384 176.094 0.012 0.000 1.129 45 V CA 0.592 62.897 62.300 0.009 0.000 1.128 45 V CB -0.180 31.644 31.823 0.002 0.000 0.849 45 V HN 0.433 nan 8.190 nan 0.000 0.475 46 A N 0.852 123.674 122.820 0.004 0.000 2.371 46 A HA 0.503 4.838 4.320 0.025 0.000 0.257 46 A C 1.184 178.783 177.584 0.025 0.000 1.089 46 A CA 0.326 52.370 52.037 0.011 0.000 0.794 46 A CB 0.912 19.913 19.000 0.002 0.000 1.029 46 A HN 0.390 nan 8.150 nan 0.000 0.488 47 K N 0.319 120.737 120.400 0.030 0.000 2.103 47 K HA -0.005 4.329 4.320 0.025 0.000 0.204 47 K C 0.501 177.127 176.600 0.044 0.000 1.052 47 K CA 1.886 58.196 56.287 0.039 0.000 0.945 47 K CB 0.111 32.631 32.500 0.033 0.000 0.722 47 K HN 0.780 nan 8.250 nan 0.000 0.443 48 E N -0.627 119.594 120.200 0.036 0.000 2.343 48 E HA 0.346 4.711 4.350 0.025 0.000 0.278 48 E C -1.720 174.894 176.600 0.024 0.000 0.910 48 E CA -0.868 55.554 56.400 0.036 0.000 0.757 48 E CB 1.989 31.711 29.700 0.037 0.000 1.218 48 E HN -0.127 nan 8.360 nan 0.000 0.435 49 V N 3.644 123.568 119.914 0.017 0.000 2.487 49 V HA 0.430 4.565 4.120 0.025 0.000 0.298 49 V C -0.670 175.426 176.094 0.002 0.000 1.028 49 V CA -0.760 61.540 62.300 0.000 0.000 0.860 49 V CB 1.735 33.543 31.823 -0.026 0.000 0.991 49 V HN 0.510 nan 8.190 nan 0.000 0.427 50 V N 5.856 125.768 119.914 -0.003 0.000 2.409 50 V HA 0.485 4.620 4.120 0.025 0.000 0.291 50 V C -0.043 176.026 176.094 -0.042 0.000 1.020 50 V CA -0.456 61.836 62.300 -0.014 0.000 0.848 50 V CB 1.654 33.478 31.823 0.001 0.000 0.990 50 V HN 0.829 nan 8.190 nan 0.000 0.430 51 M N 5.002 124.571 119.600 -0.052 0.000 2.157 51 M HA 0.534 5.029 4.480 0.025 0.000 0.354 51 M C -0.673 175.564 176.300 -0.104 0.000 1.170 51 M CA -0.439 54.817 55.300 -0.073 0.000 1.060 51 M CB 1.800 34.363 32.600 -0.062 0.000 1.615 51 M HN 0.488 nan 8.290 nan 0.000 0.460 52 V N 3.983 123.811 119.914 -0.143 0.000 2.555 52 V HA 0.626 4.761 4.120 0.025 0.000 0.302 52 V C -1.319 174.685 176.094 -0.151 0.000 1.038 52 V CA -0.128 62.042 62.300 -0.216 0.000 0.887 52 V CB 1.932 33.483 31.823 -0.455 0.000 0.991 52 V HN 0.938 nan 8.190 nan 0.000 0.434 53 D N 3.384 123.712 120.400 -0.119 0.000 2.654 53 D HA 0.269 4.923 4.640 0.025 0.000 0.231 53 D C 0.753 177.031 176.300 -0.037 0.000 1.239 53 D CA -0.241 53.723 54.000 -0.060 0.000 0.790 53 D CB 2.268 43.033 40.800 -0.058 0.000 1.480 53 D HN 0.567 nan 8.370 nan 0.000 0.442 54 I N -0.505 120.061 120.570 -0.007 0.000 2.761 54 I HA 0.147 4.332 4.170 0.025 0.000 0.261 54 I C 0.971 177.084 176.117 -0.007 0.000 1.198 54 I CA 0.382 61.686 61.300 0.007 0.000 1.482 54 I CB -0.007 38.006 38.000 0.021 0.000 1.100 54 I HN -0.037 nan 8.210 nan 0.000 0.445 55 K N 3.165 123.553 120.400 -0.018 0.000 2.310 55 K HA 0.031 4.366 4.320 0.025 0.000 0.290 55 K C -0.381 176.205 176.600 -0.023 0.000 1.077 55 K CA -0.390 55.885 56.287 -0.021 0.000 0.922 55 K CB 0.350 32.833 32.500 -0.028 0.000 1.057 55 K HN 0.120 nan 8.250 nan 0.000 0.479 56 D N 3.544 123.934 120.400 -0.017 0.000 2.487 56 D HA 0.041 4.696 4.640 0.025 0.000 0.243 56 D C 1.105 177.393 176.300 -0.019 0.000 1.154 56 D CA 2.008 55.998 54.000 -0.017 0.000 0.876 56 D CB 0.458 41.252 40.800 -0.011 0.000 1.161 56 D HN 0.784 nan 8.370 nan 0.000 0.478 57 G N 3.579 112.366 108.800 -0.021 0.000 2.299 57 G HA2 -0.408 3.567 3.960 0.025 0.000 0.237 57 G HA3 -0.408 3.567 3.960 0.025 0.000 0.237 57 G C 1.120 176.005 174.900 -0.025 0.000 1.027 57 G CA 0.681 45.769 45.100 -0.020 0.000 0.619 57 G HN 0.585 nan 8.290 nan 0.000 0.513 58 M N 1.448 121.029 119.600 -0.032 0.000 2.077 58 M HA 0.068 4.563 4.480 0.025 0.000 0.261 58 M C -0.186 176.089 176.300 -0.042 0.000 1.070 58 M CA 2.705 57.981 55.300 -0.040 0.000 1.125 58 M CB -0.500 32.071 32.600 -0.049 0.000 1.339 58 M HN 0.270 nan 8.290 nan 0.000 0.409 59 P HA -0.108 nan 4.420 nan 0.000 0.219 59 P C 0.906 178.187 177.300 -0.032 0.000 1.150 59 P CA 1.408 64.481 63.100 -0.046 0.000 0.814 59 P CB -0.160 31.506 31.700 -0.057 0.000 0.787 60 Q N 0.058 119.842 119.800 -0.028 0.000 2.084 60 Q HA -0.055 4.300 4.340 0.025 0.000 0.202 60 Q C 2.550 178.543 176.000 -0.011 0.000 0.978 60 Q CA 2.143 57.935 55.803 -0.018 0.000 0.844 60 Q CB -1.501 27.227 28.738 -0.016 0.000 0.898 60 Q HN 0.275 nan 8.270 nan 0.000 0.426 61 G N 0.646 109.438 108.800 -0.014 0.000 2.402 61 G HA2 -0.238 3.737 3.960 0.025 0.000 0.216 61 G HA3 -0.238 3.737 3.960 0.025 0.000 0.216 61 G C 1.226 176.123 174.900 -0.005 0.000 1.162 61 G CA 0.592 45.687 45.100 -0.009 0.000 0.777 61 G HN 0.200 nan 8.290 nan 0.000 0.539 62 K N 0.544 120.936 120.400 -0.013 0.000 2.097 62 K HA 0.065 4.400 4.320 0.025 0.000 0.205 62 K C 2.930 179.537 176.600 0.012 0.000 1.050 62 K CA 0.928 57.210 56.287 -0.008 0.000 0.938 62 K CB -0.177 32.304 32.500 -0.030 0.000 0.718 62 K HN 0.266 nan 8.250 nan 0.000 0.442 63 A N 1.478 124.303 122.820 0.008 0.000 1.898 63 A HA -0.145 4.190 4.320 0.025 0.000 0.216 63 A C 2.081 179.689 177.584 0.040 0.000 1.181 63 A CA 1.036 53.087 52.037 0.024 0.000 0.620 63 A CB -0.461 18.546 19.000 0.012 0.000 0.819 63 A HN 0.215 nan 8.150 nan 0.000 0.442 64 L N 0.332 121.570 121.223 0.025 0.000 2.046 64 L HA -0.159 4.196 4.340 0.025 0.000 0.208 64 L C 1.933 178.824 176.870 0.035 0.000 1.077 64 L CA 2.728 57.583 54.840 0.025 0.000 0.747 64 L CB -0.712 41.355 42.059 0.013 0.000 0.896 64 L HN 0.459 nan 8.230 nan 0.000 0.432 65 D N -0.833 119.589 120.400 0.037 0.000 2.117 65 D HA -0.229 4.426 4.640 0.025 0.000 0.197 65 D C 2.131 178.481 176.300 0.083 0.000 0.987 65 D CA 1.777 55.805 54.000 0.047 0.000 0.829 65 D CB -0.056 40.769 40.800 0.041 0.000 0.961 65 D HN 0.402 nan 8.370 nan 0.000 0.460 66 M N -0.391 119.273 119.600 0.106 0.000 2.159 66 M HA -0.085 4.410 4.480 0.025 0.000 0.263 66 M C 2.389 178.818 176.300 0.213 0.000 1.063 66 M CA 1.181 56.597 55.300 0.194 0.000 1.110 66 M CB -0.154 32.555 32.600 0.181 0.000 1.374 66 M HN -0.041 nan 8.290 nan 0.000 0.411 67 R N 0.381 120.958 120.500 0.128 0.000 2.096 67 R HA -0.123 4.231 4.340 0.025 0.000 0.235 67 R C 1.834 178.132 176.300 -0.003 0.000 1.127 67 R CA 1.280 57.422 56.100 0.071 0.000 0.968 67 R CB -0.321 30.007 30.300 0.048 0.000 0.861 67 R HN 0.527 nan 8.270 nan 0.000 0.440 68 E N 0.241 120.450 120.200 0.014 0.000 2.274 68 E HA -0.099 4.266 4.350 0.025 0.000 0.194 68 E C 1.827 178.410 176.600 -0.029 0.000 0.996 68 E CA 1.215 57.607 56.400 -0.013 0.000 0.840 68 E CB 0.131 29.832 29.700 0.001 0.000 0.772 68 E HN 0.286 nan 8.360 nan 0.000 0.491 69 S N 0.258 115.965 115.700 0.011 0.000 2.496 69 S HA -0.085 4.400 4.470 0.025 0.000 0.224 69 S C 2.026 176.555 174.600 -0.118 0.000 0.996 69 S CA 0.742 58.953 58.200 0.018 0.000 0.927 69 S CB -0.040 63.290 63.200 0.215 0.000 0.774 69 S HN 0.228 nan 8.310 nan 0.000 0.524 70 S N 3.074 118.564 115.700 -0.349 0.000 2.383 70 S HA 0.029 4.513 4.470 0.025 0.000 0.229 70 S C -0.788 173.491 174.600 -0.535 0.000 1.030 70 S CA 0.977 58.600 58.200 -0.961 0.000 1.002 70 S CB -1.932 60.680 63.200 -0.980 0.000 0.829 70 S HN 0.486 nan 8.310 nan 0.000 0.467 71 P HA 0.190 nan 4.420 nan 0.000 0.225 71 P C 1.225 178.446 177.300 -0.132 0.000 1.156 71 P CA 0.610 63.606 63.100 -0.173 0.000 0.787 71 P CB -0.095 31.535 31.700 -0.117 0.000 0.802 72 I N -1.494 118.986 120.570 -0.151 0.000 2.277 72 I HA -0.173 4.012 4.170 0.025 0.000 0.243 72 I C 2.439 178.475 176.117 -0.136 0.000 1.094 72 I CA 1.102 62.308 61.300 -0.157 0.000 1.393 72 I CB -0.683 37.187 38.000 -0.217 0.000 1.078 72 I HN 0.038 nan 8.210 nan 0.000 0.417 73 H N 0.868 119.925 119.070 -0.022 0.000 2.428 73 H HA 0.053 4.621 4.556 0.020 0.000 0.296 73 H C 1.424 176.786 175.328 0.056 0.000 1.062 73 H CA 1.222 57.312 56.048 0.071 0.000 1.350 73 H CB -0.063 29.853 29.762 0.257 0.000 1.403 73 H HN 0.464 nan 8.280 nan 0.000 0.533 74 G N 0.952 109.785 108.800 0.054 0.000 2.255 74 G HA2 -0.198 3.777 3.960 0.025 0.000 0.239 74 G HA3 -0.198 3.777 3.960 0.025 0.000 0.239 74 G C -0.210 174.747 174.900 0.095 0.000 1.083 74 G CA 0.223 45.338 45.100 0.025 0.000 0.826 74 G HN 0.414 nan 8.290 nan 0.000 0.493 75 F N -1.456 118.535 119.950 0.068 0.000 2.522 75 F HA 0.843 5.376 4.527 0.011 0.000 0.324 75 F C 0.183 176.004 175.800 0.035 0.000 1.077 75 F CA -1.943 56.083 58.000 0.043 0.000 0.944 75 F CB 1.514 40.534 39.000 0.034 0.000 1.175 75 F HN -0.120 nan 8.300 nan 0.000 0.468 76 D N 0.701 121.245 120.400 0.240 0.000 2.379 76 D HA 0.031 4.686 4.640 0.025 0.000 0.208 76 D C 0.120 176.541 176.300 0.202 0.000 1.065 76 D CA 0.463 54.549 54.000 0.144 0.000 0.848 76 D CB 0.460 41.308 40.800 0.080 0.000 0.949 76 D HN 0.600 nan 8.370 nan 0.000 0.509 77 T N 1.742 116.477 114.554 0.303 0.000 2.866 77 T HA -0.059 4.306 4.350 0.025 0.000 0.293 77 T C 0.667 175.507 174.700 0.233 0.000 1.005 77 T CA 0.188 62.411 62.100 0.205 0.000 1.162 77 T CB 0.881 69.812 68.868 0.104 0.000 0.968 77 T HN 0.026 nan 8.240 nan 0.000 0.530 78 R N 3.151 123.731 120.500 0.133 0.000 2.267 78 R HA 0.361 4.716 4.340 0.025 0.000 0.319 78 R C -1.009 175.350 176.300 0.098 0.000 1.067 78 R CA -0.423 55.744 56.100 0.113 0.000 0.936 78 R CB 0.353 30.694 30.300 0.068 0.000 1.006 78 R HN 0.419 nan 8.270 nan 0.000 0.452 79 V N 4.521 124.504 119.914 0.116 0.000 2.394 79 V HA 0.315 4.449 4.120 0.025 0.000 0.282 79 V C 0.021 176.145 176.094 0.049 0.000 1.031 79 V CA -0.436 61.909 62.300 0.076 0.000 0.881 79 V CB 1.704 33.586 31.823 0.097 0.000 0.982 79 V HN 0.833 nan 8.190 nan 0.000 0.451 80 T N 3.296 117.865 114.554 0.025 0.000 2.887 80 T HA 0.743 5.108 4.350 0.025 0.000 0.288 80 T C 0.170 174.865 174.700 -0.008 0.000 1.021 80 T CA -0.454 61.652 62.100 0.010 0.000 1.000 80 T CB 1.874 70.747 68.868 0.007 0.000 1.034 80 T HN 0.960 nan 8.240 nan 0.000 0.467 81 G N 0.345 109.136 108.800 -0.015 0.000 2.542 81 G HA2 0.666 4.640 3.960 0.025 0.000 0.311 81 G HA3 0.666 4.640 3.960 0.025 0.000 0.311 81 G C -1.041 173.834 174.900 -0.042 0.000 1.298 81 G CA -0.520 44.560 45.100 -0.033 0.000 0.973 81 G HN 0.780 nan 8.290 nan 0.000 0.487 82 T N -0.858 113.656 114.554 -0.066 0.000 2.802 82 T HA 0.360 4.725 4.350 0.025 0.000 0.311 82 T C -0.061 174.580 174.700 -0.099 0.000 1.405 82 T CA -0.630 61.426 62.100 -0.073 0.000 1.016 82 T CB 1.370 70.190 68.868 -0.080 0.000 1.352 82 T HN 0.409 nan 8.240 nan 0.000 0.498 83 N N 0.680 119.333 118.700 -0.079 0.000 2.205 83 N HA 0.239 4.994 4.740 0.025 0.000 0.201 83 N C -0.775 174.690 175.510 -0.075 0.000 1.128 83 N CA -0.270 52.737 53.050 -0.072 0.000 0.867 83 N CB 0.546 39.016 38.487 -0.029 0.000 0.996 83 N HN 0.462 nan 8.380 nan 0.000 0.503 84 D N -0.994 119.347 120.400 -0.098 0.000 2.374 84 D HA 0.152 4.807 4.640 0.025 0.000 0.239 84 D C 0.042 176.255 176.300 -0.146 0.000 0.991 84 D CA -0.517 53.463 54.000 -0.034 0.000 0.960 84 D CB 1.014 41.824 40.800 0.017 0.000 1.284 84 D HN 0.001 nan 8.370 nan 0.000 0.512 85 Y N 0.301 120.622 120.300 0.035 0.000 2.500 85 Y HA 0.127 4.692 4.550 0.025 0.000 0.270 85 Y C 2.304 178.228 175.900 0.041 0.000 1.134 85 Y CA 0.334 58.468 58.100 0.056 0.000 1.293 85 Y CB 0.105 38.601 38.460 0.060 0.000 1.063 85 Y HN 0.578 nan 8.280 nan 0.000 0.534 86 G N 1.733 110.603 108.800 0.116 0.000 2.574 86 G HA2 -0.273 3.702 3.960 0.025 0.000 0.220 86 G HA3 -0.273 3.702 3.960 0.025 0.000 0.220 86 G C -0.652 174.277 174.900 0.048 0.000 1.173 86 G CA 1.002 46.142 45.100 0.067 0.000 0.772 86 G HN 0.272 nan 8.290 nan 0.000 0.585 87 P HA 0.031 nan 4.420 nan 0.000 0.234 87 P C 1.751 179.076 177.300 0.042 0.000 1.167 87 P CA 1.627 64.739 63.100 0.020 0.000 0.763 87 P CB -0.059 31.637 31.700 -0.006 0.000 0.835 88 T N -4.752 109.848 114.554 0.077 0.000 3.107 88 T HA 0.108 4.473 4.350 0.025 0.000 0.249 88 T C 0.603 175.397 174.700 0.157 0.000 1.096 88 T CA -0.165 62.033 62.100 0.164 0.000 1.012 88 T CB -0.571 68.487 68.868 0.316 0.000 0.977 88 T HN 0.086 nan 8.240 nan 0.000 0.527 89 E N 2.093 122.340 120.200 0.078 0.000 2.415 89 E HA 0.059 4.424 4.350 0.025 0.000 0.262 89 E C -0.172 176.443 176.600 0.024 0.000 1.038 89 E CA 0.151 56.563 56.400 0.020 0.000 0.921 89 E CB 0.181 29.887 29.700 0.011 0.000 0.950 89 E HN 0.326 nan 8.360 nan 0.000 0.438 90 D N 0.878 121.271 120.400 -0.011 0.000 2.800 90 D HA -0.146 4.508 4.640 0.025 0.000 0.232 90 D C -0.835 175.495 176.300 0.050 0.000 1.137 90 D CA 0.737 54.741 54.000 0.006 0.000 0.718 90 D CB -1.382 39.423 40.800 0.009 0.000 1.084 90 D HN 0.172 nan 8.370 nan 0.000 0.432 91 S N 0.172 115.934 115.700 0.103 0.000 2.580 91 S HA 0.111 4.596 4.470 0.025 0.000 0.274 91 S C 1.259 175.959 174.600 0.167 0.000 1.329 91 S CA -0.569 57.743 58.200 0.186 0.000 1.036 91 S CB 1.503 64.937 63.200 0.389 0.000 0.919 91 S HN 0.075 nan 8.310 nan 0.000 0.515 92 D N 0.752 121.226 120.400 0.124 0.000 2.277 92 D HA 0.088 4.743 4.640 0.025 0.000 0.209 92 D C 0.064 176.428 176.300 0.106 0.000 0.970 92 D CA 0.938 54.990 54.000 0.086 0.000 0.874 92 D CB 0.404 41.234 40.800 0.049 0.000 0.982 92 D HN 0.220 nan 8.370 nan 0.000 0.504 93 V N 0.604 120.588 119.914 0.117 0.000 2.789 93 V HA 0.321 4.456 4.120 0.025 0.000 0.311 93 V C -0.684 175.445 176.094 0.058 0.000 1.073 93 V CA -0.976 61.379 62.300 0.092 0.000 0.921 93 V CB 2.807 34.657 31.823 0.045 0.000 1.009 93 V HN 0.140 nan 8.190 nan 0.000 0.426 94 C N 6.054 125.348 119.300 -0.011 0.000 2.482 94 C HA 0.818 5.293 4.460 0.025 0.000 0.317 94 C C -0.861 174.029 174.990 -0.166 0.000 1.197 94 C CA -0.339 58.531 59.018 -0.247 0.000 1.432 94 C CB 0.142 27.445 27.740 -0.728 0.000 2.062 94 C HN 0.755 nan 8.230 nan 0.000 0.471 95 I N 7.026 127.500 120.570 -0.160 0.000 2.362 95 I HA 0.459 4.644 4.170 0.025 0.000 0.289 95 I C -0.051 175.998 176.117 -0.114 0.000 0.994 95 I CA -0.066 61.174 61.300 -0.099 0.000 1.158 95 I CB 1.312 39.276 38.000 -0.060 0.000 1.315 95 I HN 0.479 nan 8.210 nan 0.000 0.451 96 I N 5.865 126.381 120.570 -0.090 0.000 2.307 96 I HA 0.242 4.427 4.170 0.025 0.000 0.289 96 I C 0.721 176.813 176.117 -0.043 0.000 1.021 96 I CA -0.054 61.200 61.300 -0.078 0.000 1.224 96 I CB 1.073 39.029 38.000 -0.074 0.000 1.376 96 I HN 0.743 nan 8.210 nan 0.000 0.470 97 T N 1.497 116.028 114.554 -0.039 0.000 3.091 97 T HA 0.402 4.767 4.350 0.025 0.000 0.277 97 T C 0.490 175.177 174.700 -0.022 0.000 0.996 97 T CA -0.339 61.747 62.100 -0.025 0.000 0.897 97 T CB 0.352 69.202 68.868 -0.029 0.000 1.109 97 T HN 0.478 nan 8.240 nan 0.000 0.534 98 A N 0.464 123.272 122.820 -0.020 0.000 2.371 98 A HA 0.800 5.135 4.320 0.025 0.000 0.257 98 A C 0.789 178.368 177.584 -0.009 0.000 1.089 98 A CA 0.085 52.114 52.037 -0.013 0.000 0.794 98 A CB -0.222 18.778 19.000 -0.001 0.000 1.029 98 A HN 1.495 nan 8.150 nan 0.000 0.488 99 G N 0.655 109.451 108.800 -0.007 0.000 2.277 99 G HA2 0.452 4.427 3.960 0.025 0.000 0.272 99 G HA3 0.452 4.427 3.960 0.025 0.000 0.272 99 G C -0.986 173.912 174.900 -0.002 0.000 1.692 99 G CA -0.967 44.131 45.100 -0.002 0.000 0.926 99 G HN 0.678 nan 8.290 nan 0.000 0.720 110 D N 1.587 121.992 120.400 0.010 0.000 2.144 110 D HA -0.107 4.548 4.640 0.025 0.000 0.199 110 D C 1.063 177.369 176.300 0.009 0.000 0.984 110 D CA 1.423 55.427 54.000 0.008 0.000 0.834 110 D CB -0.063 40.741 40.800 0.006 0.000 0.955 110 D HN 0.184 nan 8.370 nan 0.000 0.465 111 D N -0.035 120.371 120.400 0.010 0.000 2.117 111 D HA -0.113 4.542 4.640 0.025 0.000 0.198 111 D C 2.108 178.415 176.300 0.010 0.000 0.982 111 D CA 0.320 54.325 54.000 0.009 0.000 0.828 111 D CB -0.231 40.574 40.800 0.008 0.000 0.967 111 D HN 0.154 nan 8.370 nan 0.000 0.464 112 L N 0.465 121.696 121.223 0.013 0.000 2.044 112 L HA -0.057 4.298 4.340 0.025 0.000 0.205 112 L C 2.076 178.956 176.870 0.016 0.000 1.075 112 L CA 1.135 55.984 54.840 0.015 0.000 0.747 112 L CB -0.677 41.394 42.059 0.020 0.000 0.903 112 L HN -0.020 nan 8.230 nan 0.000 0.435 113 L N -0.020 121.213 121.223 0.018 0.000 2.042 113 L HA -0.143 4.212 4.340 0.025 0.000 0.210 113 L C 2.496 179.375 176.870 0.016 0.000 1.076 113 L CA 2.172 57.024 54.840 0.019 0.000 0.749 113 L CB -1.196 40.873 42.059 0.017 0.000 0.893 113 L HN 0.314 nan 8.230 nan 0.000 0.432 114 A N -0.827 122.000 122.820 0.012 0.000 1.877 114 A HA -0.227 4.108 4.320 0.025 0.000 0.216 114 A C 2.362 179.949 177.584 0.005 0.000 1.186 114 A CA 1.953 53.996 52.037 0.009 0.000 0.620 114 A CB -0.491 18.513 19.000 0.007 0.000 0.822 114 A HN 0.484 nan 8.150 nan 0.000 0.443 115 K N -0.526 119.877 120.400 0.005 0.000 2.026 115 K HA -0.115 4.220 4.320 0.025 0.000 0.208 115 K C 1.763 178.364 176.600 0.001 0.000 1.048 115 K CA 1.536 57.824 56.287 0.003 0.000 0.929 115 K CB -0.196 32.306 32.500 0.004 0.000 0.713 115 K HN 0.362 nan 8.250 nan 0.000 0.439 116 N N -0.022 118.681 118.700 0.005 0.000 2.270 116 N HA -0.070 4.685 4.740 0.025 0.000 0.181 116 N C 1.582 177.091 175.510 -0.002 0.000 1.016 116 N CA 1.085 54.137 53.050 0.003 0.000 0.870 116 N CB -0.357 38.135 38.487 0.010 0.000 0.979 116 N HN 0.089 nan 8.380 nan 0.000 0.431 117 T N 0.645 115.200 114.554 0.001 0.000 2.720 117 T HA -0.171 4.193 4.350 0.025 0.000 0.268 117 T C 1.764 176.453 174.700 -0.017 0.000 1.037 117 T CA 1.464 63.561 62.100 -0.005 0.000 1.144 117 T CB -0.159 68.712 68.868 0.006 0.000 0.864 117 T HN 0.282 nan 8.240 nan 0.000 0.444 118 E N 0.911 121.103 120.200 -0.013 0.000 2.047 118 E HA -0.045 4.320 4.350 0.025 0.000 0.191 118 E C 2.003 178.589 176.600 -0.023 0.000 0.987 118 E CA 1.079 57.468 56.400 -0.019 0.000 0.799 118 E CB -0.491 29.201 29.700 -0.013 0.000 0.752 118 E HN 0.524 nan 8.360 nan 0.000 0.449 119 I N -0.432 120.128 120.570 -0.016 0.000 2.113 119 I HA -0.256 3.928 4.170 0.025 0.000 0.238 119 I C 2.268 178.372 176.117 -0.021 0.000 1.070 119 I CA 1.009 62.301 61.300 -0.013 0.000 1.332 119 I CB -0.285 37.712 38.000 -0.005 0.000 1.044 119 I HN 0.045 nan 8.210 nan 0.000 0.402 120 V N 0.971 120.870 119.914 -0.026 0.000 2.295 120 V HA -0.228 3.907 4.120 0.025 0.000 0.246 120 V C 2.570 178.628 176.094 -0.061 0.000 1.049 120 V CA 2.218 64.495 62.300 -0.038 0.000 1.024 120 V CB -1.510 30.291 31.823 -0.038 0.000 0.648 120 V HN 0.600 nan 8.190 nan 0.000 0.447 121 G N -0.005 108.755 108.800 -0.067 0.000 2.440 121 G HA2 -0.171 3.804 3.960 0.025 0.000 0.218 121 G HA3 -0.171 3.804 3.960 0.025 0.000 0.218 121 G C 1.622 176.465 174.900 -0.095 0.000 1.154 121 G CA 1.021 46.066 45.100 -0.092 0.000 0.767 121 G HN 0.589 nan 8.290 nan 0.000 0.552 122 G N 0.660 109.414 108.800 -0.076 0.000 2.421 122 G HA2 -0.148 3.827 3.960 0.025 0.000 0.216 122 G HA3 -0.148 3.827 3.960 0.025 0.000 0.216 122 G C 1.986 176.818 174.900 -0.114 0.000 1.171 122 G CA 2.257 47.306 45.100 -0.086 0.000 0.775 122 G HN 0.834 nan 8.290 nan 0.000 0.543 123 V N -1.372 118.495 119.914 -0.077 0.000 2.515 123 V HA -0.094 4.041 4.120 0.025 0.000 0.250 123 V C 2.601 178.647 176.094 -0.080 0.000 1.058 123 V CA 2.532 64.787 62.300 -0.073 0.000 1.064 123 V CB -1.279 30.578 31.823 0.056 0.000 0.675 123 V HN 0.247 nan 8.190 nan 0.000 0.461 124 T N 0.665 115.179 114.554 -0.067 0.000 2.708 124 T HA -0.174 4.190 4.350 0.025 0.000 0.266 124 T C 1.815 176.457 174.700 -0.096 0.000 1.037 124 T CA 2.218 64.286 62.100 -0.054 0.000 1.146 124 T CB -0.352 68.445 68.868 -0.118 0.000 0.865 124 T HN 0.702 nan 8.240 nan 0.000 0.435 125 E N 1.028 121.138 120.200 -0.151 0.000 2.058 125 E HA -0.194 4.171 4.350 0.025 0.000 0.194 125 E C 2.528 179.006 176.600 -0.202 0.000 0.997 125 E CA 1.129 57.425 56.400 -0.173 0.000 0.801 125 E CB -0.171 29.435 29.700 -0.156 0.000 0.746 125 E HN 0.566 nan 8.360 nan 0.000 0.450 126 Q N -0.339 119.286 119.800 -0.292 0.000 2.124 126 Q HA -0.177 4.178 4.340 0.025 0.000 0.202 126 Q C 2.021 177.771 176.000 -0.416 0.000 0.977 126 Q CA 1.312 56.821 55.803 -0.491 0.000 0.850 126 Q CB -0.158 27.997 28.738 -0.972 0.000 0.901 126 Q HN 0.270 nan 8.270 nan 0.000 0.429 127 F N 0.789 120.520 119.950 -0.366 0.000 2.149 127 F HA -0.136 4.406 4.527 0.025 0.000 0.294 127 F C 2.052 177.852 175.800 0.000 0.000 1.095 127 F CA 1.180 59.153 58.000 -0.045 0.000 1.276 127 F CB -0.289 38.762 39.000 0.085 0.000 1.023 127 F HN -0.084 nan 8.300 nan 0.000 0.480 128 V N -1.206 118.557 119.914 -0.253 0.000 2.759 128 V HA -0.181 3.954 4.120 0.025 0.000 0.256 128 V C 2.094 178.061 176.094 -0.211 0.000 1.080 128 V CA 1.933 64.064 62.300 -0.281 0.000 1.101 128 V CB -1.160 30.497 31.823 -0.276 0.000 0.698 128 V HN 0.566 nan 8.190 nan 0.000 0.477 129 E N 1.718 121.803 120.200 -0.191 0.000 2.085 129 E HA -0.158 4.206 4.350 0.025 0.000 0.194 129 E C 2.073 178.598 176.600 -0.124 0.000 0.994 129 E CA 1.715 58.038 56.400 -0.128 0.000 0.801 129 E CB -0.525 29.108 29.700 -0.112 0.000 0.743 129 E HN 0.689 nan 8.360 nan 0.000 0.453 130 G N -0.690 108.005 108.800 -0.176 0.000 2.939 130 G HA2 0.069 4.044 3.960 0.025 0.000 0.210 130 G HA3 0.069 4.044 3.960 0.025 0.000 0.210 130 G C 0.121 174.904 174.900 -0.195 0.000 1.160 130 G CA -0.024 44.989 45.100 -0.144 0.000 0.770 130 G HN 0.073 nan 8.290 nan 0.000 0.543 131 S N 0.396 115.894 115.700 -0.335 0.000 2.541 131 S HA 0.342 4.827 4.470 0.025 0.000 0.280 131 S C -0.328 174.210 174.600 -0.104 0.000 1.112 131 S CA -0.654 57.374 58.200 -0.287 0.000 0.925 131 S CB 1.878 64.727 63.200 -0.585 0.000 1.067 131 S HN 0.186 nan 8.310 nan 0.000 0.479 132 D N 1.575 121.879 120.400 -0.160 0.000 3.040 132 D HA -0.182 4.473 4.640 0.025 0.000 0.202 132 D C 0.711 176.872 176.300 -0.231 0.000 1.186 132 D CA 1.620 55.488 54.000 -0.221 0.000 0.754 132 D CB -1.060 39.674 40.800 -0.110 0.000 0.990 132 D HN 0.594 nan 8.370 nan 0.000 0.385 133 S N -1.597 113.982 115.700 -0.200 0.000 2.645 133 S HA 0.539 5.024 4.470 0.025 0.000 0.266 133 S C 0.322 174.906 174.600 -0.027 0.000 1.258 133 S CA -0.609 57.609 58.200 0.029 0.000 0.990 133 S CB 2.191 65.626 63.200 0.392 0.000 0.967 133 S HN -0.012 nan 8.310 nan 0.000 0.556 134 T N 1.178 115.805 114.554 0.121 0.000 2.829 134 T HA 0.568 4.933 4.350 0.025 0.000 0.280 134 T C -0.451 174.375 174.700 0.209 0.000 0.999 134 T CA -0.458 61.730 62.100 0.146 0.000 0.983 134 T CB 0.542 69.458 68.868 0.081 0.000 0.968 134 T HN 0.564 nan 8.240 nan 0.000 0.446 135 I N 3.254 123.970 120.570 0.242 0.000 2.441 135 I HA 0.506 4.691 4.170 0.025 0.000 0.295 135 I C -0.609 175.565 176.117 0.095 0.000 0.994 135 I CA -0.869 60.527 61.300 0.161 0.000 1.144 135 I CB 1.646 39.755 38.000 0.181 0.000 1.314 135 I HN 0.447 nan 8.210 nan 0.000 0.445 136 I N 6.469 127.061 120.570 0.036 0.000 2.410 136 I HA 0.323 4.507 4.170 0.025 0.000 0.286 136 I C -0.511 175.605 176.117 -0.002 0.000 1.009 136 I CA -0.756 60.559 61.300 0.026 0.000 1.111 136 I CB 1.865 39.876 38.000 0.019 0.000 1.262 136 I HN 0.163 nan 8.210 nan 0.000 0.443 137 V N 7.190 127.104 119.914 0.001 0.000 2.509 137 V HA 0.315 4.450 4.120 0.025 0.000 0.284 137 V C 0.132 176.229 176.094 0.005 0.000 1.047 137 V CA -0.493 61.799 62.300 -0.013 0.000 0.952 137 V CB 1.767 33.573 31.823 -0.028 0.000 0.988 137 V HN 0.457 nan 8.190 nan 0.000 0.469 138 V N 4.134 124.051 119.914 0.005 0.000 2.384 138 V HA 0.773 4.908 4.120 0.025 0.000 0.257 138 V C 0.099 176.209 176.094 0.026 0.000 0.969 138 V CA -0.111 62.205 62.300 0.027 0.000 0.910 138 V CB 0.588 32.426 31.823 0.025 0.000 1.150 138 V HN 0.997 nan 8.190 nan 0.000 0.481 139 A N 2.297 125.136 122.820 0.032 0.000 2.549 139 A HA 0.849 5.184 4.320 0.025 0.000 0.297 139 A C -1.026 176.585 177.584 0.047 0.000 1.061 139 A CA -0.679 51.375 52.037 0.028 0.000 0.690 139 A CB 1.731 20.737 19.000 0.010 0.000 1.287 139 A HN 0.395 nan 8.150 nan 0.000 0.402 140 N N 1.137 119.866 118.700 0.049 0.000 2.492 140 N HA 0.611 5.366 4.740 0.025 0.000 0.289 140 N C -2.906 172.635 175.510 0.052 0.000 1.133 140 N CA -1.480 51.608 53.050 0.064 0.000 0.961 140 N CB 1.117 39.639 38.487 0.058 0.000 1.186 140 N HN 0.318 nan 8.380 nan 0.000 0.493 141 P HA 0.071 nan 4.420 nan 0.000 0.276 141 P C 1.116 178.467 177.300 0.086 0.000 1.230 141 P CA -0.482 62.673 63.100 0.092 0.000 0.776 141 P CB 0.969 32.729 31.700 0.100 0.000 0.888 142 L N 2.992 124.280 121.223 0.108 0.000 2.027 142 L HA -0.138 4.217 4.340 0.025 0.000 0.206 142 L C 1.012 177.909 176.870 0.045 0.000 1.074 142 L CA 2.292 57.179 54.840 0.079 0.000 0.745 142 L CB -0.888 41.230 42.059 0.098 0.000 0.898 142 L HN 0.299 nan 8.230 nan 0.000 0.433 143 D N -0.153 120.276 120.400 0.049 0.000 2.117 143 D HA -0.144 4.511 4.640 0.025 0.000 0.197 143 D C 2.176 178.514 176.300 0.064 0.000 0.987 143 D CA 1.867 55.901 54.000 0.056 0.000 0.829 143 D CB -0.082 40.748 40.800 0.051 0.000 0.961 143 D HN 0.452 nan 8.370 nan 0.000 0.460 144 V N -1.625 118.327 119.914 0.064 0.000 2.591 144 V HA -0.101 4.033 4.120 0.025 0.000 0.249 144 V C 2.209 178.351 176.094 0.080 0.000 1.053 144 V CA 0.761 63.111 62.300 0.084 0.000 1.068 144 V CB -0.481 31.382 31.823 0.066 0.000 0.689 144 V HN -0.006 nan 8.190 nan 0.000 0.462 145 M N 1.081 120.704 119.600 0.037 0.000 2.229 145 M HA -0.071 4.424 4.480 0.025 0.000 0.264 145 M C 2.184 178.451 176.300 -0.055 0.000 1.063 145 M CA 1.981 57.282 55.300 0.002 0.000 1.114 145 M CB -1.657 30.947 32.600 0.005 0.000 1.387 145 M HN 0.524 nan 8.290 nan 0.000 0.420 146 T N -0.385 114.119 114.554 -0.084 0.000 2.708 146 T HA -0.186 4.179 4.350 0.025 0.000 0.266 146 T C 1.687 176.110 174.700 -0.462 0.000 1.037 146 T CA 1.314 63.274 62.100 -0.234 0.000 1.146 146 T CB -0.506 68.240 68.868 -0.204 0.000 0.865 146 T HN 0.346 nan 8.240 nan 0.000 0.435 147 Y N 1.971 121.981 120.300 -0.483 0.000 2.165 147 Y HA -0.166 4.399 4.550 0.024 0.000 0.286 147 Y C 2.293 178.131 175.900 -0.103 0.000 1.155 147 Y CA 0.712 58.611 58.100 -0.336 0.000 1.164 147 Y CB -0.708 37.744 38.460 -0.014 0.000 0.978 147 Y HN -0.034 nan 8.280 nan 0.000 0.513 148 V N 0.442 120.281 119.914 -0.125 0.000 2.332 148 V HA -0.368 3.767 4.120 0.025 0.000 0.248 148 V C 2.667 178.627 176.094 -0.224 0.000 1.055 148 V CA 1.959 64.155 62.300 -0.173 0.000 1.038 148 V CB -1.591 30.199 31.823 -0.054 0.000 0.651 148 V HN 0.582 nan 8.190 nan 0.000 0.450 149 A N -0.957 121.750 122.820 -0.188 0.000 1.898 149 A HA -0.250 4.085 4.320 0.025 0.000 0.216 149 A C 2.160 179.614 177.584 -0.217 0.000 1.181 149 A CA 1.954 53.883 52.037 -0.180 0.000 0.620 149 A CB -0.763 18.161 19.000 -0.127 0.000 0.819 149 A HN 0.665 nan 8.150 nan 0.000 0.442 150 Y N 0.912 120.996 120.300 -0.359 0.000 2.128 150 Y HA -0.204 4.360 4.550 0.024 0.000 0.284 150 Y C 2.229 177.955 175.900 -0.290 0.000 1.154 150 Y CA 2.193 60.122 58.100 -0.286 0.000 1.149 150 Y CB -0.167 38.117 38.460 -0.293 0.000 0.976 150 Y HN 0.321 nan 8.280 nan 0.000 0.505 151 E N 0.309 120.164 120.200 -0.576 0.000 2.110 151 E HA -0.155 4.210 4.350 0.025 0.000 0.193 151 E C 2.322 178.657 176.600 -0.443 0.000 0.988 151 E CA 1.143 57.182 56.400 -0.602 0.000 0.804 151 E CB -0.539 28.835 29.700 -0.545 0.000 0.745 151 E HN 0.594 nan 8.360 nan 0.000 0.458 152 A N 1.184 123.786 122.820 -0.363 0.000 2.067 152 A HA -0.083 4.252 4.320 0.025 0.000 0.217 152 A C 2.334 179.708 177.584 -0.350 0.000 1.156 152 A CA 1.430 53.292 52.037 -0.291 0.000 0.683 152 A CB -0.273 18.592 19.000 -0.224 0.000 0.808 152 A HN 0.294 nan 8.150 nan 0.000 0.455 153 S N -1.388 114.031 115.700 -0.468 0.000 2.395 153 S HA 0.280 4.765 4.470 0.025 0.000 0.225 153 S C 1.678 175.883 174.600 -0.659 0.000 1.027 153 S CA 1.306 59.073 58.200 -0.721 0.000 0.965 153 S CB -0.672 61.960 63.200 -0.946 0.000 0.812 153 S HN 1.851 nan 8.310 nan 0.000 0.482 154 G N 0.656 109.192 108.800 -0.440 0.000 2.155 154 G HA2 -0.223 3.751 3.960 0.025 0.000 0.257 154 G HA3 -0.223 3.751 3.960 0.025 0.000 0.257 154 G C -0.109 174.812 174.900 0.036 0.000 0.983 154 G CA 0.406 45.376 45.100 -0.218 0.000 0.676 154 G HN 0.446 nan 8.290 nan 0.000 0.528 155 F N 1.300 121.168 119.950 -0.136 0.000 2.378 155 F HA 0.561 5.102 4.527 0.024 0.000 0.325 155 F C -1.046 174.800 175.800 0.077 0.000 1.097 155 F CA -3.183 54.811 58.000 -0.009 0.000 1.079 155 F CB 0.402 39.439 39.000 0.062 0.000 1.240 155 F HN -0.115 nan 8.300 nan 0.000 0.519 156 P HA 0.074 nan 4.420 nan 0.000 0.272 156 P C 0.675 178.207 177.300 0.387 0.000 1.240 156 P CA 0.057 63.328 63.100 0.285 0.000 0.791 156 P CB 0.280 32.063 31.700 0.138 0.000 0.978 157 T N -2.169 112.507 114.554 0.202 0.000 2.833 157 T HA -0.182 4.182 4.350 0.025 0.000 0.269 157 T C 1.351 176.109 174.700 0.097 0.000 1.054 157 T CA 1.407 63.466 62.100 -0.069 0.000 1.135 157 T CB -1.088 67.420 68.868 -0.600 0.000 0.869 157 T HN 0.521 nan 8.240 nan 0.000 0.466 158 N N 1.559 120.323 118.700 0.106 0.000 2.512 158 N HA -0.094 4.661 4.740 0.025 0.000 0.183 158 N C 1.518 177.114 175.510 0.143 0.000 1.073 158 N CA 0.446 53.561 53.050 0.108 0.000 0.911 158 N CB -0.307 38.221 38.487 0.069 0.000 0.964 158 N HN 0.458 nan 8.380 nan 0.000 0.447 159 R N 0.235 120.852 120.500 0.196 0.000 2.427 159 R HA 0.337 4.692 4.340 0.025 0.000 0.262 159 R C -0.608 175.880 176.300 0.313 0.000 0.943 159 R CA -0.115 56.103 56.100 0.197 0.000 1.081 159 R CB 0.923 31.279 30.300 0.093 0.000 1.166 159 R HN -0.005 nan 8.270 nan 0.000 0.534 160 V N 2.037 122.153 119.914 0.337 0.000 2.760 160 V HA 0.523 4.658 4.120 0.025 0.000 0.309 160 V C -0.264 176.009 176.094 0.298 0.000 1.077 160 V CA -0.845 61.637 62.300 0.303 0.000 0.910 160 V CB 1.944 33.958 31.823 0.317 0.000 1.008 160 V HN 0.197 nan 8.190 nan 0.000 0.424 161 M N 2.786 122.495 119.600 0.183 0.000 2.721 161 M HA 0.923 5.418 4.480 0.025 0.000 0.271 161 M C -0.562 175.791 176.300 0.088 0.000 1.259 161 M CA -0.578 54.832 55.300 0.184 0.000 0.835 161 M CB 2.376 35.069 32.600 0.157 0.000 1.689 161 M HN 0.669 nan 8.290 nan 0.000 0.470 162 G N 1.468 110.319 108.800 0.084 0.000 2.448 162 G HA2 0.633 4.607 3.960 0.025 0.000 0.324 162 G HA3 0.633 4.607 3.960 0.025 0.000 0.324 162 G C -1.182 173.737 174.900 0.031 0.000 1.203 162 G CA -0.691 44.432 45.100 0.039 0.000 0.954 162 G HN 0.705 nan 8.290 nan 0.000 0.480 163 M N 2.425 122.040 119.600 0.025 0.000 2.105 163 M HA 0.565 5.060 4.480 0.025 0.000 0.350 163 M C 0.262 176.568 176.300 0.010 0.000 1.308 163 M CA -0.352 54.962 55.300 0.023 0.000 1.108 163 M CB 0.817 33.438 32.600 0.035 0.000 1.622 163 M HN 0.656 nan 8.290 nan 0.000 0.468 164 A N 4.205 126.996 122.820 -0.048 0.000 1.621 164 A HA 0.330 4.665 4.320 0.025 0.000 0.212 164 A C 1.450 178.965 177.584 -0.116 0.000 1.760 164 A CA 0.552 52.490 52.037 -0.166 0.000 1.251 164 A CB -0.995 17.706 19.000 -0.499 0.000 1.168 164 A HN 0.745 nan 8.150 nan 0.000 0.463 165 G N 0.345 109.079 108.800 -0.110 0.000 2.469 165 G HA2 -0.129 3.845 3.960 0.025 0.000 0.220 165 G HA3 -0.129 3.845 3.960 0.025 0.000 0.220 165 G C 1.421 176.309 174.900 -0.020 0.000 1.136 165 G CA 1.810 46.868 45.100 -0.070 0.000 0.759 165 G HN 0.443 nan 8.290 nan 0.000 0.562 166 V N 0.538 120.449 119.914 -0.005 0.000 2.427 166 V HA -0.115 4.020 4.120 0.025 0.000 0.248 166 V C 2.650 178.756 176.094 0.021 0.000 1.051 166 V CA 1.600 63.906 62.300 0.010 0.000 1.048 166 V CB -0.337 31.493 31.823 0.012 0.000 0.666 166 V HN 0.382 nan 8.190 nan 0.000 0.456 167 L N 0.399 121.646 121.223 0.040 0.000 2.017 167 L HA -0.149 4.206 4.340 0.025 0.000 0.208 167 L C 2.121 179.026 176.870 0.058 0.000 1.073 167 L CA 2.093 56.968 54.840 0.059 0.000 0.745 167 L CB -0.927 41.198 42.059 0.111 0.000 0.894 167 L HN 0.286 nan 8.230 nan 0.000 0.432 168 D N -0.769 119.679 120.400 0.081 0.000 2.117 168 D HA -0.181 4.474 4.640 0.025 0.000 0.197 168 D C 2.182 178.512 176.300 0.050 0.000 0.987 168 D CA 2.059 56.103 54.000 0.075 0.000 0.829 168 D CB -0.382 40.448 40.800 0.050 0.000 0.961 168 D HN 0.598 nan 8.370 nan 0.000 0.460 169 T N -1.778 112.798 114.554 0.037 0.000 2.857 169 T HA -0.025 4.340 4.350 0.025 0.000 0.266 169 T C 2.199 176.933 174.700 0.056 0.000 1.048 169 T CA 1.400 63.544 62.100 0.073 0.000 1.139 169 T CB -0.736 68.165 68.868 0.055 0.000 0.874 169 T HN 0.100 nan 8.240 nan 0.000 0.455 170 G N 1.525 110.327 108.800 0.004 0.000 2.440 170 G HA2 -0.181 3.793 3.960 0.025 0.000 0.218 170 G HA3 -0.181 3.793 3.960 0.025 0.000 0.218 170 G C 1.885 176.703 174.900 -0.136 0.000 1.154 170 G CA 0.523 45.597 45.100 -0.044 0.000 0.767 170 G HN 0.520 nan 8.290 nan 0.000 0.552 171 R N -0.886 119.516 120.500 -0.163 0.000 2.070 171 R HA -0.032 4.323 4.340 0.025 0.000 0.233 171 R C 2.317 178.237 176.300 -0.633 0.000 1.137 171 R CA 1.379 57.214 56.100 -0.441 0.000 0.945 171 R CB -0.660 29.497 30.300 -0.240 0.000 0.845 171 R HN 0.354 nan 8.270 nan 0.000 0.430 172 F N 1.835 121.601 119.950 -0.307 0.000 2.095 172 F HA -0.193 4.348 4.527 0.024 0.000 0.298 172 F C 2.228 177.963 175.800 -0.108 0.000 1.104 172 F CA 1.594 59.532 58.000 -0.103 0.000 1.232 172 F CB -0.092 38.911 39.000 0.005 0.000 0.987 172 F HN -0.146 nan 8.300 nan 0.000 0.475 173 R N -0.180 120.275 120.500 -0.076 0.000 2.081 173 R HA -0.152 4.203 4.340 0.025 0.000 0.235 173 R C 2.606 178.799 176.300 -0.178 0.000 1.131 173 R CA 1.656 57.679 56.100 -0.129 0.000 0.960 173 R CB -0.747 29.524 30.300 -0.048 0.000 0.856 173 R HN 0.453 nan 8.270 nan 0.000 0.436 174 S N 0.364 115.912 115.700 -0.253 0.000 2.382 174 S HA -0.122 4.363 4.470 0.025 0.000 0.228 174 S C 1.923 176.456 174.600 -0.112 0.000 1.027 174 S CA 0.952 59.020 58.200 -0.220 0.000 0.991 174 S CB -0.563 62.465 63.200 -0.285 0.000 0.823 174 S HN 0.322 nan 8.310 nan 0.000 0.469 175 F N 1.287 121.184 119.950 -0.088 0.000 2.186 175 F HA 0.129 4.673 4.527 0.028 0.000 0.299 175 F C 2.361 178.065 175.800 -0.159 0.000 1.090 175 F CA 0.629 58.566 58.000 -0.106 0.000 1.307 175 F CB -0.328 38.616 39.000 -0.092 0.000 1.019 175 F HN 0.191 nan 8.300 nan 0.000 0.489 176 I N 0.186 120.702 120.570 -0.091 0.000 2.252 176 I HA -0.258 3.927 4.170 0.025 0.000 0.245 176 I C 2.705 178.775 176.117 -0.079 0.000 1.102 176 I CA 1.051 62.258 61.300 -0.154 0.000 1.385 176 I CB -0.602 37.221 38.000 -0.295 0.000 1.064 176 I HN 0.078 nan 8.210 nan 0.000 0.414 177 A N 0.243 123.022 122.820 -0.068 0.000 1.902 177 A HA -0.262 4.073 4.320 0.025 0.000 0.217 177 A C 2.309 179.881 177.584 -0.020 0.000 1.181 177 A CA 1.871 53.883 52.037 -0.043 0.000 0.623 177 A CB -0.617 18.356 19.000 -0.044 0.000 0.818 177 A HN 0.488 nan 8.150 nan 0.000 0.443 178 E N -0.470 119.731 120.200 0.001 0.000 2.077 178 E HA -0.266 4.099 4.350 0.025 0.000 0.193 178 E C 1.974 178.576 176.600 0.004 0.000 0.989 178 E CA 1.491 57.901 56.400 0.016 0.000 0.800 178 E CB -0.099 29.637 29.700 0.060 0.000 0.746 178 E HN 0.615 nan 8.360 nan 0.000 0.452 179 E N 0.395 120.594 120.200 -0.002 0.000 2.072 179 E HA -0.130 4.235 4.350 0.025 0.000 0.191 179 E C 1.842 178.431 176.600 -0.019 0.000 0.985 179 E CA 1.144 57.534 56.400 -0.016 0.000 0.801 179 E CB -0.079 29.605 29.700 -0.027 0.000 0.750 179 E HN 0.344 nan 8.360 nan 0.000 0.452 180 L N -0.099 121.110 121.223 -0.023 0.000 2.529 180 L HA 0.127 4.481 4.340 0.025 0.000 0.223 180 L C 0.304 177.164 176.870 -0.016 0.000 1.113 180 L CA 0.289 55.116 54.840 -0.021 0.000 0.861 180 L CB -0.041 42.003 42.059 -0.025 0.000 1.012 180 L HN 0.108 nan 8.230 nan 0.000 0.461 181 D N 1.121 121.513 120.400 -0.014 0.000 2.737 181 D HA -0.143 4.512 4.640 0.025 0.000 0.238 181 D C -0.514 175.778 176.300 -0.013 0.000 1.157 181 D CA 0.722 54.715 54.000 -0.012 0.000 0.694 181 D CB -0.609 40.185 40.800 -0.010 0.000 1.021 181 D HN 0.149 nan 8.370 nan 0.000 0.420 182 V N -2.146 117.759 119.914 -0.016 0.000 3.074 182 V HA 0.786 4.921 4.120 0.025 0.000 0.314 182 V C 0.595 176.679 176.094 -0.017 0.000 1.117 182 V CA -0.423 61.868 62.300 -0.016 0.000 1.014 182 V CB 1.915 33.727 31.823 -0.017 0.000 1.057 182 V HN 0.229 nan 8.190 nan 0.000 0.438 183 S N 0.647 116.338 115.700 -0.015 0.000 2.549 183 S HA 0.122 4.607 4.470 0.025 0.000 0.286 183 S C 1.244 175.832 174.600 -0.020 0.000 1.314 183 S CA 0.014 58.205 58.200 -0.016 0.000 1.062 183 S CB 0.998 64.191 63.200 -0.011 0.000 0.865 183 S HN 1.973 nan 8.310 nan 0.000 0.498 184 V N 4.600 124.500 119.914 -0.024 0.000 2.720 184 V HA -0.108 4.027 4.120 0.025 0.000 0.256 184 V C 2.115 178.197 176.094 -0.021 0.000 1.082 184 V CA 1.574 63.856 62.300 -0.029 0.000 1.101 184 V CB -0.898 30.903 31.823 -0.036 0.000 0.693 184 V HN 0.875 nan 8.190 nan 0.000 0.479 185 R N 0.572 121.063 120.500 -0.015 0.000 2.237 185 R HA -0.035 4.319 4.340 0.025 0.000 0.219 185 R C 1.222 177.518 176.300 -0.006 0.000 1.080 185 R CA 1.373 57.467 56.100 -0.009 0.000 0.995 185 R CB -0.232 30.063 30.300 -0.007 0.000 0.875 185 R HN 0.589 nan 8.270 nan 0.000 0.462 186 D N -0.283 120.113 120.400 -0.007 0.000 2.395 186 D HA 0.080 4.735 4.640 0.025 0.000 0.213 186 D C -0.382 175.917 176.300 -0.003 0.000 1.110 186 D CA 0.239 54.237 54.000 -0.003 0.000 0.835 186 D CB 0.922 41.720 40.800 -0.004 0.000 0.965 186 D HN -0.104 nan 8.370 nan 0.000 0.505 187 V N 2.095 122.004 119.914 -0.008 0.000 2.398 187 V HA 0.285 4.420 4.120 0.025 0.000 0.286 187 V C -0.049 176.051 176.094 0.010 0.000 1.026 187 V CA -0.542 61.754 62.300 -0.008 0.000 0.868 187 V CB 1.930 33.732 31.823 -0.034 0.000 0.982 187 V HN -0.098 nan 8.190 nan 0.000 0.443 188 Q N 2.858 122.678 119.800 0.033 0.000 2.394 188 Q HA 0.890 5.245 4.340 0.025 0.000 0.273 188 Q C -0.623 175.438 176.000 0.102 0.000 1.089 188 Q CA -0.574 55.262 55.803 0.055 0.000 0.812 188 Q CB 2.888 31.653 28.738 0.046 0.000 1.353 188 Q HN 0.897 nan 8.270 nan 0.000 0.438 189 A N 1.376 124.271 122.820 0.125 0.000 2.594 189 A HA 0.734 5.069 4.320 0.025 0.000 0.295 189 A C -1.883 175.775 177.584 0.123 0.000 1.071 189 A CA -0.516 51.639 52.037 0.197 0.000 0.685 189 A CB 1.584 20.814 19.000 0.383 0.000 1.285 189 A HN 0.462 nan 8.150 nan 0.000 0.405 190 L N 1.546 122.836 121.223 0.112 0.000 2.362 190 L HA 0.871 5.226 4.340 0.025 0.000 0.275 190 L C -1.769 175.096 176.870 -0.007 0.000 0.998 190 L CA -0.543 54.326 54.840 0.048 0.000 0.820 190 L CB 1.397 43.487 42.059 0.053 0.000 1.270 190 L HN 0.584 nan 8.230 nan 0.000 0.415 191 L N 5.392 126.582 121.223 -0.054 0.000 2.401 191 L HA 0.673 5.028 4.340 0.025 0.000 0.266 191 L C -0.359 176.450 176.870 -0.102 0.000 0.991 191 L CA -0.119 54.654 54.840 -0.111 0.000 0.818 191 L CB 2.148 44.119 42.059 -0.148 0.000 1.321 191 L HN 0.673 nan 8.230 nan 0.000 0.413 192 M N 0.335 119.862 119.600 -0.122 0.000 2.775 192 M HA 0.846 5.341 4.480 0.025 0.000 0.296 192 M C 0.562 176.775 176.300 -0.144 0.000 1.248 192 M CA -0.334 54.878 55.300 -0.146 0.000 0.800 192 M CB 2.122 34.603 32.600 -0.199 0.000 1.765 192 M HN 0.706 nan 8.290 nan 0.000 0.472 193 G N -0.025 108.684 108.800 -0.152 0.000 2.484 193 G HA2 -0.010 3.965 3.960 0.025 0.000 0.225 193 G HA3 -0.010 3.965 3.960 0.025 0.000 0.225 193 G C -0.311 174.519 174.900 -0.116 0.000 1.250 193 G CA -0.499 44.525 45.100 -0.127 0.000 0.926 193 G HN 1.144 nan 8.290 nan 0.000 0.581 194 G N -1.833 106.906 108.800 -0.102 0.000 2.702 194 G HA2 0.598 4.572 3.960 0.025 0.000 0.254 194 G HA3 0.598 4.572 3.960 0.025 0.000 0.254 194 G C -0.468 174.368 174.900 -0.107 0.000 1.380 194 G CA -0.142 44.899 45.100 -0.098 0.000 1.042 194 G HN 0.765 nan 8.290 nan 0.000 0.557 195 H N -0.741 118.303 119.070 -0.043 0.000 2.505 195 H HA 0.493 5.063 4.556 0.024 0.000 0.355 195 H C 1.176 176.466 175.328 -0.064 0.000 1.179 195 H CA 0.657 56.682 56.048 -0.038 0.000 1.343 195 H CB 1.039 30.794 29.762 -0.012 0.000 1.501 195 H HN 1.047 nan 8.280 nan 0.000 0.569 196 G N 2.326 111.200 108.800 0.123 0.000 2.556 196 G HA2 -0.403 3.571 3.960 0.025 0.000 0.283 196 G HA3 -0.403 3.571 3.960 0.025 0.000 0.283 196 G C 1.072 175.958 174.900 -0.022 0.000 1.177 196 G CA 0.803 45.919 45.100 0.026 0.000 0.978 196 G HN 0.638 nan 8.290 nan 0.000 0.554 197 D N 0.256 120.622 120.400 -0.057 0.000 2.218 197 D HA -0.029 4.626 4.640 0.025 0.000 0.204 197 D C 2.566 178.810 176.300 -0.093 0.000 0.976 197 D CA 2.689 56.649 54.000 -0.067 0.000 0.853 197 D CB -0.324 40.434 40.800 -0.071 0.000 0.939 197 D HN 0.826 nan 8.370 nan 0.000 0.481 198 T N -2.499 111.970 114.554 -0.141 0.000 3.122 198 T HA 0.134 4.499 4.350 0.025 0.000 0.250 198 T C 0.966 175.606 174.700 -0.099 0.000 1.067 198 T CA -0.522 61.492 62.100 -0.143 0.000 0.966 198 T CB -0.386 68.337 68.868 -0.242 0.000 1.002 198 T HN 0.090 nan 8.240 nan 0.000 0.542 199 M N 2.453 122.007 119.600 -0.076 0.000 2.228 199 M HA 0.320 4.815 4.480 0.025 0.000 0.351 199 M C -1.242 175.005 176.300 -0.089 0.000 1.233 199 M CA -0.026 55.229 55.300 -0.076 0.000 1.129 199 M CB 0.763 33.337 32.600 -0.043 0.000 1.604 199 M HN -0.053 nan 8.290 nan 0.000 0.457 200 V N 7.866 127.716 119.914 -0.106 0.000 2.275 200 V HA 0.366 4.501 4.120 0.025 0.000 0.272 200 V C -2.269 173.747 176.094 -0.130 0.000 1.028 200 V CA -1.553 60.683 62.300 -0.105 0.000 0.810 200 V CB 0.649 32.411 31.823 -0.102 0.000 1.043 200 V HN 0.762 nan 8.190 nan 0.000 0.453 201 P HA 0.340 nan 4.420 nan 0.000 0.275 201 P C -0.516 176.693 177.300 -0.152 0.000 1.227 201 P CA -0.063 62.892 63.100 -0.241 0.000 0.781 201 P CB 0.654 32.198 31.700 -0.261 0.000 0.906 202 L N 4.818 125.959 121.223 -0.137 0.000 2.529 202 L HA 0.291 4.646 4.340 0.025 0.000 0.246 202 L C -1.839 175.032 176.870 0.001 0.000 1.394 202 L CA -1.518 53.301 54.840 -0.035 0.000 0.906 202 L CB 1.602 43.738 42.059 0.129 0.000 1.170 202 L HN 0.194 nan 8.230 nan 0.000 0.501 203 P HA -0.203 nan 4.420 nan 0.000 0.217 203 P C 1.440 178.763 177.300 0.040 0.000 1.148 203 P CA 1.307 64.481 63.100 0.124 0.000 0.828 203 P CB 0.045 31.813 31.700 0.113 0.000 0.783 204 R N -2.009 118.423 120.500 -0.113 0.000 2.280 204 R HA -0.071 4.284 4.340 0.025 0.000 0.207 204 R C 0.408 176.615 176.300 -0.156 0.000 1.043 204 R CA 1.135 57.120 56.100 -0.193 0.000 1.006 204 R CB -0.843 29.244 30.300 -0.356 0.000 0.885 204 R HN 0.195 nan 8.270 nan 0.000 0.467 205 Y N 1.282 121.615 120.300 0.054 0.000 2.774 205 Y HA 0.367 4.931 4.550 0.025 0.000 0.305 205 Y C -0.360 175.586 175.900 0.078 0.000 1.067 205 Y CA -0.798 57.332 58.100 0.050 0.000 1.304 205 Y CB 0.704 39.184 38.460 0.033 0.000 1.209 205 Y HN -0.104 nan 8.280 nan 0.000 0.543 206 T N 0.543 115.227 114.554 0.217 0.000 2.879 206 T HA 0.562 4.926 4.350 0.025 0.000 0.290 206 T C -0.048 174.728 174.700 0.127 0.000 0.993 206 T CA -0.717 61.508 62.100 0.207 0.000 0.975 206 T CB 1.769 70.831 68.868 0.324 0.000 0.981 206 T HN 0.209 nan 8.240 nan 0.000 0.439 207 T N -0.642 113.968 114.554 0.094 0.000 2.906 207 T HA 0.789 5.153 4.350 0.025 0.000 0.295 207 T C -0.966 173.752 174.700 0.031 0.000 1.075 207 T CA -0.821 61.315 62.100 0.059 0.000 1.005 207 T CB 1.572 70.477 68.868 0.061 0.000 1.136 207 T HN 0.297 nan 8.240 nan 0.000 0.498 208 V N 1.878 121.802 119.914 0.018 0.000 2.409 208 V HA 0.621 4.755 4.120 0.025 0.000 0.290 208 V C 1.438 177.537 176.094 0.008 0.000 1.017 208 V CA 0.101 62.404 62.300 0.004 0.000 0.841 208 V CB 0.374 32.193 31.823 -0.007 0.000 1.003 208 V HN 1.470 nan 8.190 nan 0.000 0.426 209 G N 5.219 114.023 108.800 0.007 0.000 2.650 209 G HA2 -0.322 3.652 3.960 0.025 0.000 0.245 209 G HA3 -0.322 3.652 3.960 0.025 0.000 0.245 209 G C 0.305 175.212 174.900 0.013 0.000 1.044 209 G CA 1.067 46.171 45.100 0.008 0.000 0.669 209 G HN 1.154 nan 8.290 nan 0.000 0.548 210 I N -1.344 119.240 120.570 0.023 0.000 5.794 210 I HA -0.011 4.174 4.170 0.025 0.000 0.314 210 I C -2.808 173.325 176.117 0.027 0.000 1.948 210 I CA -1.049 60.264 61.300 0.022 0.000 1.696 210 I CB 0.189 38.197 38.000 0.013 0.000 3.356 210 I HN -0.026 nan 8.210 nan 0.000 0.456 211 P HA 0.151 nan 4.420 nan 0.000 0.265 211 P C 0.095 177.411 177.300 0.026 0.000 1.193 211 P CA -0.022 63.101 63.100 0.038 0.000 0.765 211 P CB 0.572 32.291 31.700 0.031 0.000 0.823 217 Q N -0.099 119.704 119.800 0.005 0.000 2.378 217 Q HA 0.190 4.545 4.340 0.025 0.000 0.205 217 Q C 1.440 177.440 176.000 0.001 0.000 0.954 217 Q CA 0.841 56.645 55.803 0.003 0.000 0.901 217 Q CB 0.362 29.103 28.738 0.005 0.000 0.981 217 Q HN 0.403 nan 8.270 nan 0.000 0.483 218 L N -0.739 120.484 121.223 -0.001 0.000 2.577 218 L HA 0.284 4.639 4.340 0.025 0.000 0.225 218 L C 0.598 177.464 176.870 -0.007 0.000 1.053 218 L CA 0.123 54.960 54.840 -0.004 0.000 0.866 218 L CB 0.707 42.762 42.059 -0.007 0.000 1.132 218 L HN 0.033 nan 8.230 nan 0.000 0.486 219 I N 0.540 121.106 120.570 -0.006 0.000 2.474 219 I HA 0.176 4.361 4.170 0.025 0.000 0.294 219 I C -0.769 175.347 176.117 -0.001 0.000 1.005 219 I CA -0.950 60.345 61.300 -0.008 0.000 1.113 219 I CB 1.943 39.934 38.000 -0.014 0.000 1.289 219 I HN 0.083 nan 8.210 nan 0.000 0.436 220 D N 2.919 123.318 120.400 -0.002 0.000 2.358 220 D HA 0.076 4.731 4.640 0.025 0.000 0.244 220 D C 0.400 176.703 176.300 0.005 0.000 1.163 220 D CA -0.373 53.627 54.000 0.001 0.000 0.945 220 D CB 0.923 41.722 40.800 -0.002 0.000 1.152 220 D HN 0.361 nan 8.370 nan 0.000 0.451 221 D N 0.225 120.628 120.400 0.006 0.000 2.123 221 D HA -0.181 4.474 4.640 0.025 0.000 0.196 221 D C 2.057 178.364 176.300 0.012 0.000 0.992 221 D CA 1.978 55.984 54.000 0.010 0.000 0.833 221 D CB -0.612 40.190 40.800 0.005 0.000 0.954 221 D HN 0.561 nan 8.370 nan 0.000 0.455 222 A N 0.551 123.375 122.820 0.005 0.000 1.898 222 A HA -0.162 4.173 4.320 0.025 0.000 0.216 222 A C 2.194 179.781 177.584 0.005 0.000 1.181 222 A CA 1.622 53.661 52.037 0.003 0.000 0.620 222 A CB -0.345 18.654 19.000 -0.002 0.000 0.819 222 A HN 0.048 nan 8.150 nan 0.000 0.442 223 R N 0.171 120.672 120.500 0.002 0.000 2.090 223 R HA 0.079 4.434 4.340 0.025 0.000 0.228 223 R C 1.723 178.031 176.300 0.014 0.000 1.110 223 R CA 1.397 57.496 56.100 -0.002 0.000 0.973 223 R CB -0.734 29.560 30.300 -0.009 0.000 0.869 223 R HN 0.566 nan 8.270 nan 0.000 0.440 224 I N 0.360 120.948 120.570 0.030 0.000 2.226 224 I HA -0.228 3.957 4.170 0.025 0.000 0.245 224 I C 2.099 178.276 176.117 0.100 0.000 1.100 224 I CA 1.625 62.968 61.300 0.073 0.000 1.374 224 I CB -0.278 37.769 38.000 0.079 0.000 1.057 224 I HN 0.250 nan 8.210 nan 0.000 0.413 225 E N 1.427 121.663 120.200 0.060 0.000 2.106 225 E HA -0.224 4.140 4.350 0.025 0.000 0.192 225 E C 1.891 178.519 176.600 0.046 0.000 0.984 225 E CA 1.436 57.868 56.400 0.053 0.000 0.806 225 E CB -0.066 29.650 29.700 0.026 0.000 0.750 225 E HN 0.421 nan 8.360 nan 0.000 0.458 226 E N 0.006 120.220 120.200 0.024 0.000 2.058 226 E HA -0.187 4.178 4.350 0.025 0.000 0.194 226 E C 2.174 178.776 176.600 0.004 0.000 0.997 226 E CA 1.539 57.938 56.400 -0.002 0.000 0.801 226 E CB -0.223 29.462 29.700 -0.026 0.000 0.746 226 E HN 0.387 nan 8.360 nan 0.000 0.450 227 I N 0.479 121.077 120.570 0.046 0.000 2.315 227 I HA -0.220 3.965 4.170 0.025 0.000 0.248 227 I C 2.279 178.566 176.117 0.284 0.000 1.117 227 I CA 0.557 61.918 61.300 0.101 0.000 1.404 227 I CB -0.063 37.992 38.000 0.091 0.000 1.071 227 I HN -0.004 nan 8.210 nan 0.000 0.419 228 V N 0.566 120.651 119.914 0.286 0.000 2.343 228 V HA -0.224 3.911 4.120 0.025 0.000 0.247 228 V C 2.484 178.650 176.094 0.119 0.000 1.051 228 V CA 1.670 64.102 62.300 0.220 0.000 1.036 228 V CB -0.540 31.348 31.823 0.108 0.000 0.654 228 V HN 0.385 nan 8.190 nan 0.000 0.451 229 E N -0.044 120.199 120.200 0.072 0.000 2.106 229 E HA -0.193 4.172 4.350 0.025 0.000 0.192 229 E C 2.305 178.924 176.600 0.032 0.000 0.984 229 E CA 0.956 57.376 56.400 0.034 0.000 0.806 229 E CB -0.334 29.371 29.700 0.009 0.000 0.750 229 E HN 0.501 nan 8.360 nan 0.000 0.458 230 R N 0.464 120.968 120.500 0.007 0.000 2.096 230 R HA -0.095 4.260 4.340 0.025 0.000 0.235 230 R C 2.104 178.484 176.300 0.133 0.000 1.127 230 R CA 1.712 57.778 56.100 -0.057 0.000 0.968 230 R CB -0.109 29.979 30.300 -0.353 0.000 0.861 230 R HN 0.076 nan 8.270 nan 0.000 0.440 231 T N 0.823 115.556 114.554 0.298 0.000 2.746 231 T HA -0.093 4.272 4.350 0.025 0.000 0.267 231 T C 1.575 176.390 174.700 0.191 0.000 1.039 231 T CA 1.404 63.738 62.100 0.389 0.000 1.142 231 T CB -0.033 69.077 68.868 0.403 0.000 0.866 231 T HN 0.332 nan 8.240 nan 0.000 0.444 232 K N 0.482 120.949 120.400 0.113 0.000 2.147 232 K HA -0.008 4.326 4.320 0.025 0.000 0.205 232 K C 2.146 178.777 176.600 0.053 0.000 1.049 232 K CA 1.169 57.493 56.287 0.063 0.000 0.936 232 K CB -0.139 32.377 32.500 0.027 0.000 0.722 232 K HN 0.359 nan 8.250 nan 0.000 0.446 233 G N -0.354 108.478 108.800 0.053 0.000 3.337 233 G HA2 0.178 4.153 3.960 0.025 0.000 0.246 233 G HA3 0.178 4.153 3.960 0.025 0.000 0.246 233 G C 1.160 176.086 174.900 0.044 0.000 1.131 233 G CA 0.315 45.434 45.100 0.031 0.000 0.773 233 G HN 0.220 nan 8.290 nan 0.000 0.544 234 A N 0.849 123.723 122.820 0.090 0.000 1.933 234 A HA 0.119 4.454 4.320 0.025 0.000 0.218 234 A C 2.565 180.185 177.584 0.060 0.000 1.175 234 A CA 2.071 54.185 52.037 0.128 0.000 0.628 234 A CB -0.686 18.450 19.000 0.227 0.000 0.814 234 A HN 0.444 nan 8.150 nan 0.000 0.444 235 G N -0.561 108.244 108.800 0.009 0.000 2.421 235 G HA2 0.033 4.007 3.960 0.025 0.000 0.216 235 G HA3 0.033 4.007 3.960 0.025 0.000 0.216 235 G C 1.546 176.441 174.900 -0.008 0.000 1.171 235 G CA 1.192 46.277 45.100 -0.026 0.000 0.775 235 G HN 0.705 nan 8.290 nan 0.000 0.543 236 G N 0.286 109.081 108.800 -0.007 0.000 2.432 236 G HA2 -0.167 3.808 3.960 0.025 0.000 0.219 236 G HA3 -0.167 3.808 3.960 0.025 0.000 0.219 236 G C 1.509 176.414 174.900 0.008 0.000 1.135 236 G CA 1.170 46.270 45.100 0.000 0.000 0.767 236 G HN 0.542 nan 8.290 nan 0.000 0.550 237 E N 0.042 120.250 120.200 0.013 0.000 2.085 237 E HA -0.131 4.234 4.350 0.025 0.000 0.194 237 E C 2.420 179.028 176.600 0.014 0.000 0.994 237 E CA 0.889 57.297 56.400 0.013 0.000 0.801 237 E CB -0.185 29.527 29.700 0.020 0.000 0.743 237 E HN 0.526 nan 8.360 nan 0.000 0.453 238 I N 0.249 120.829 120.570 0.018 0.000 2.252 238 I HA -0.229 3.956 4.170 0.025 0.000 0.245 238 I C 2.386 178.513 176.117 0.016 0.000 1.102 238 I CA 0.518 61.824 61.300 0.011 0.000 1.385 238 I CB -0.088 37.911 38.000 -0.001 0.000 1.064 238 I HN 0.058 nan 8.210 nan 0.000 0.414 239 V N 0.907 120.833 119.914 0.021 0.000 2.324 239 V HA -0.326 3.808 4.120 0.025 0.000 0.250 239 V C 1.988 178.097 176.094 0.024 0.000 1.060 239 V CA 2.043 64.360 62.300 0.029 0.000 1.042 239 V CB -0.688 31.149 31.823 0.024 0.000 0.650 239 V HN 0.416 nan 8.190 nan 0.000 0.450 240 D N -0.323 120.087 120.400 0.017 0.000 2.178 240 D HA -0.078 4.577 4.640 0.025 0.000 0.202 240 D C 2.097 178.405 176.300 0.014 0.000 0.974 240 D CA 0.998 55.006 54.000 0.013 0.000 0.841 240 D CB -0.099 40.705 40.800 0.007 0.000 0.953 240 D HN 0.353 nan 8.370 nan 0.000 0.478 241 L N 0.003 121.235 121.223 0.014 0.000 2.023 241 L HA -0.012 4.343 4.340 0.025 0.000 0.205 241 L C 2.296 179.179 176.870 0.022 0.000 1.073 241 L CA 0.968 55.816 54.840 0.014 0.000 0.745 241 L CB -0.183 41.881 42.059 0.008 0.000 0.900 241 L HN 0.080 nan 8.230 nan 0.000 0.435 242 M N -2.988 116.630 119.600 0.031 0.000 2.306 242 M HA 0.457 4.952 4.480 0.025 0.000 0.292 242 M C 1.128 177.465 176.300 0.062 0.000 1.018 242 M CA 0.729 56.058 55.300 0.048 0.000 1.007 242 M CB 1.189 33.823 32.600 0.057 0.000 1.510 242 M HN 0.107 nan 8.290 nan 0.000 0.537 243 G N 1.182 110.012 108.800 0.051 0.000 2.179 243 G HA2 -0.240 3.735 3.960 0.025 0.000 0.260 243 G HA3 -0.240 3.735 3.960 0.025 0.000 0.260 243 G C 0.096 175.033 174.900 0.061 0.000 0.977 243 G CA 0.573 45.702 45.100 0.049 0.000 0.641 243 G HN 0.659 nan 8.290 nan 0.000 0.533 244 T N -0.646 113.961 114.554 0.088 0.000 2.816 244 T HA 0.663 5.028 4.350 0.025 0.000 0.299 244 T C 0.390 175.170 174.700 0.132 0.000 1.230 244 T CA 0.778 62.943 62.100 0.109 0.000 1.007 244 T CB 1.299 70.250 68.868 0.139 0.000 1.289 244 T HN 1.193 nan 8.240 nan 0.000 0.508 245 S N 1.484 117.266 115.700 0.136 0.000 2.632 245 S HA 0.766 5.251 4.470 0.025 0.000 0.267 245 S C 0.615 175.338 174.600 0.205 0.000 1.276 245 S CA -0.526 57.746 58.200 0.120 0.000 0.998 245 S CB 0.762 64.008 63.200 0.076 0.000 0.953 245 S HN 1.092 nan 8.310 nan 0.000 0.547 246 A N 0.536 123.414 122.820 0.096 0.000 2.406 246 A HA 0.484 4.818 4.320 0.025 0.000 0.243 246 A C 0.380 178.072 177.584 0.180 0.000 1.082 246 A CA 0.012 52.057 52.037 0.014 0.000 0.786 246 A CB -0.372 18.606 19.000 -0.037 0.000 1.029 246 A HN 1.414 nan 8.150 nan 0.000 0.495 247 W N -2.090 119.161 121.300 -0.082 0.000 2.804 247 W HA 0.234 4.907 4.660 0.022 0.000 0.205 247 W C 0.814 177.242 176.519 -0.151 0.000 0.994 247 W CA -0.030 57.224 57.345 -0.151 0.000 1.269 247 W CB -0.129 29.182 29.460 -0.247 0.000 0.761 247 W HN 0.590 nan 8.180 nan 0.000 0.745 248 Y N 2.095 122.261 120.300 -0.224 0.000 2.114 248 Y HA -0.077 4.487 4.550 0.023 0.000 0.284 248 Y C 2.843 178.718 175.900 -0.041 0.000 1.143 248 Y CA 2.708 60.746 58.100 -0.103 0.000 1.135 248 Y CB -0.850 37.478 38.460 -0.220 0.000 0.980 248 Y HN 0.101 nan 8.280 nan 0.000 0.499 249 A N -0.125 122.747 122.820 0.086 0.000 1.897 249 A HA -0.045 4.290 4.320 0.025 0.000 0.215 249 A C -0.304 177.310 177.584 0.050 0.000 1.181 249 A CA 1.116 53.181 52.037 0.048 0.000 0.620 249 A CB -1.726 17.278 19.000 0.006 0.000 0.821 249 A HN 0.255 nan 8.150 nan 0.000 0.443 250 P HA -0.105 nan 4.420 nan 0.000 0.215 250 P C 1.743 179.081 177.300 0.062 0.000 1.153 250 P CA 1.831 64.970 63.100 0.065 0.000 0.853 250 P CB -0.335 31.410 31.700 0.075 0.000 0.788 251 G N 0.035 108.879 108.800 0.074 0.000 2.402 251 G HA2 -0.225 3.750 3.960 0.025 0.000 0.216 251 G HA3 -0.225 3.750 3.960 0.025 0.000 0.216 251 G C 1.674 176.601 174.900 0.046 0.000 1.162 251 G CA 0.921 46.057 45.100 0.060 0.000 0.777 251 G HN 0.314 nan 8.290 nan 0.000 0.539 252 A N 1.210 124.064 122.820 0.057 0.000 1.908 252 A HA 0.225 4.560 4.320 0.025 0.000 0.218 252 A C 2.809 180.407 177.584 0.024 0.000 1.181 252 A CA 2.324 54.383 52.037 0.038 0.000 0.627 252 A CB -0.775 18.250 19.000 0.041 0.000 0.818 252 A HN 0.771 nan 8.150 nan 0.000 0.445 253 A N -0.227 122.610 122.820 0.029 0.000 1.902 253 A HA 0.179 4.514 4.320 0.025 0.000 0.217 253 A C 2.495 180.092 177.584 0.021 0.000 1.181 253 A CA 2.059 54.111 52.037 0.024 0.000 0.623 253 A CB -0.982 18.038 19.000 0.033 0.000 0.818 253 A HN 1.069 nan 8.150 nan 0.000 0.443 254 A N -0.343 122.490 122.820 0.023 0.000 1.969 254 A HA 0.247 4.582 4.320 0.025 0.000 0.218 254 A C 2.425 180.012 177.584 0.005 0.000 1.169 254 A CA 1.774 53.820 52.037 0.015 0.000 0.635 254 A CB -0.817 18.191 19.000 0.013 0.000 0.810 254 A HN 0.996 nan 8.150 nan 0.000 0.445 255 A N -0.290 122.531 122.820 0.002 0.000 1.969 255 A HA -0.143 4.192 4.320 0.025 0.000 0.218 255 A C 2.003 179.583 177.584 -0.007 0.000 1.169 255 A CA 1.637 53.668 52.037 -0.010 0.000 0.635 255 A CB -0.446 18.544 19.000 -0.018 0.000 0.810 255 A HN 0.667 nan 8.150 nan 0.000 0.445 256 E N -0.436 119.764 120.200 -0.000 0.000 2.077 256 E HA -0.193 4.171 4.350 0.025 0.000 0.193 256 E C 1.999 178.602 176.600 0.005 0.000 0.989 256 E CA 1.368 57.768 56.400 0.001 0.000 0.800 256 E CB -0.202 29.501 29.700 0.004 0.000 0.746 256 E HN 0.665 nan 8.360 nan 0.000 0.452 257 M N 0.102 119.707 119.600 0.009 0.000 2.159 257 M HA -0.130 4.365 4.480 0.025 0.000 0.263 257 M C 2.339 178.647 176.300 0.013 0.000 1.063 257 M CA 1.669 56.977 55.300 0.014 0.000 1.110 257 M CB -0.160 32.452 32.600 0.020 0.000 1.374 257 M HN 0.095 nan 8.290 nan 0.000 0.411 258 T N -0.151 114.407 114.554 0.007 0.000 2.708 258 T HA -0.208 4.157 4.350 0.025 0.000 0.266 258 T C 1.625 176.327 174.700 0.004 0.000 1.037 258 T CA 1.725 63.828 62.100 0.005 0.000 1.146 258 T CB -0.293 68.571 68.868 -0.005 0.000 0.865 258 T HN 0.484 nan 8.240 nan 0.000 0.435 259 E N 0.925 121.124 120.200 -0.002 0.000 2.118 259 E HA -0.131 4.234 4.350 0.025 0.000 0.195 259 E C 2.305 178.907 176.600 0.004 0.000 0.992 259 E CA 1.060 57.458 56.400 -0.003 0.000 0.804 259 E CB -0.252 29.444 29.700 -0.007 0.000 0.741 259 E HN 0.481 nan 8.360 nan 0.000 0.458 260 A N 0.641 123.465 122.820 0.007 0.000 1.933 260 A HA -0.155 4.179 4.320 0.025 0.000 0.218 260 A C 2.135 179.727 177.584 0.012 0.000 1.175 260 A CA 1.357 53.400 52.037 0.009 0.000 0.628 260 A CB -0.550 18.457 19.000 0.012 0.000 0.814 260 A HN 0.339 nan 8.150 nan 0.000 0.444 261 I N -0.382 120.197 120.570 0.015 0.000 2.202 261 I HA -0.240 3.945 4.170 0.025 0.000 0.242 261 I C 2.345 178.470 176.117 0.014 0.000 1.091 261 I CA 1.074 62.385 61.300 0.018 0.000 1.368 261 I CB -0.338 37.677 38.000 0.025 0.000 1.058 261 I HN 0.271 nan 8.210 nan 0.000 0.410 262 L N 0.335 121.566 121.223 0.012 0.000 2.083 262 L HA -0.199 4.156 4.340 0.025 0.000 0.209 262 L C 2.343 179.218 176.870 0.009 0.000 1.083 262 L CA 1.511 56.357 54.840 0.011 0.000 0.752 262 L CB -0.499 41.565 42.059 0.008 0.000 0.899 262 L HN 0.199 nan 8.230 nan 0.000 0.433 263 K N -0.726 119.679 120.400 0.007 0.000 2.361 263 K HA -0.066 4.269 4.320 0.025 0.000 0.196 263 K C 0.131 176.735 176.600 0.007 0.000 1.039 263 K CA 0.294 56.585 56.287 0.007 0.000 1.001 263 K CB 0.147 32.650 32.500 0.005 0.000 0.795 263 K HN 0.064 nan 8.250 nan 0.000 0.495 264 D N 1.633 122.038 120.400 0.008 0.000 2.699 264 D HA -0.133 4.522 4.640 0.025 0.000 0.239 264 D C 0.024 176.328 176.300 0.007 0.000 1.136 264 D CA 0.795 54.800 54.000 0.008 0.000 0.668 264 D CB -1.204 39.600 40.800 0.006 0.000 1.060 264 D HN 0.421 nan 8.370 nan 0.000 0.429 265 N N 0.521 119.225 118.700 0.007 0.000 2.336 265 N HA -0.049 4.705 4.740 0.025 0.000 0.189 265 N C 0.021 175.534 175.510 0.005 0.000 1.113 265 N CA 0.213 53.266 53.050 0.006 0.000 0.858 265 N CB 0.234 38.724 38.487 0.005 0.000 0.970 265 N HN 0.180 nan 8.380 nan 0.000 0.471 266 K N 0.323 120.727 120.400 0.006 0.000 3.162 266 K HA -0.160 4.175 4.320 0.025 0.000 0.268 266 K C -0.795 175.809 176.600 0.005 0.000 1.062 266 K CA 0.411 56.701 56.287 0.006 0.000 0.769 266 K CB -1.879 30.623 32.500 0.004 0.000 1.274 266 K HN 0.396 nan 8.250 nan 0.000 0.478 267 R N 0.572 121.076 120.500 0.007 0.000 2.679 267 R HA 0.190 4.545 4.340 0.025 0.000 0.268 267 R C 0.970 177.273 176.300 0.006 0.000 1.044 267 R CA -0.258 55.846 56.100 0.006 0.000 1.105 267 R CB 0.344 30.649 30.300 0.008 0.000 0.989 267 R HN 0.115 nan 8.270 nan 0.000 0.447 268 I N 5.404 125.976 120.570 0.004 0.000 2.328 268 I HA 0.247 4.431 4.170 0.025 0.000 0.287 268 I C -0.230 175.889 176.117 0.003 0.000 1.012 268 I CA -0.768 60.533 61.300 0.002 0.000 1.195 268 I CB 0.475 38.472 38.000 -0.005 0.000 1.350 268 I HN 0.363 nan 8.210 nan 0.000 0.464 269 L N 6.803 128.030 121.223 0.006 0.000 2.434 269 L HA 0.816 5.171 4.340 0.025 0.000 0.260 269 L C -3.017 173.855 176.870 0.003 0.000 0.983 269 L CA -1.865 52.978 54.840 0.005 0.000 0.820 269 L CB 1.889 43.953 42.059 0.009 0.000 1.361 269 L HN 0.101 nan 8.230 nan 0.000 0.410 270 P HA 0.400 nan 4.420 nan 0.000 0.287 270 P C -0.899 176.392 177.300 -0.015 0.000 1.281 270 P CA -0.312 62.778 63.100 -0.017 0.000 0.781 270 P CB 1.030 32.709 31.700 -0.034 0.000 0.903 271 C N 0.993 120.290 119.300 -0.005 0.000 3.291 271 C HA 0.876 5.350 4.460 0.025 0.000 0.316 271 C C -0.106 174.897 174.990 0.022 0.000 1.391 271 C CA -1.229 57.792 59.018 0.005 0.000 1.394 271 C CB 1.243 29.002 27.740 0.031 0.000 1.744 271 C HN 0.591 nan 8.230 nan 0.000 0.461 272 A N 1.179 124.026 122.820 0.044 0.000 2.395 272 A HA 0.692 5.027 4.320 0.025 0.000 0.286 272 A C 0.330 178.047 177.584 0.221 0.000 1.193 272 A CA 0.647 52.744 52.037 0.100 0.000 0.852 272 A CB -0.721 18.333 19.000 0.091 0.000 1.118 272 A HN 2.348 nan 8.150 nan 0.000 0.524 273 A N 2.396 125.331 122.820 0.192 0.000 2.498 273 A HA 0.604 4.939 4.320 0.025 0.000 0.298 273 A C -0.966 176.560 177.584 -0.097 0.000 1.075 273 A CA -0.592 51.546 52.037 0.168 0.000 0.714 273 A CB 0.654 19.698 19.000 0.074 0.000 1.299 273 A HN 0.995 nan 8.150 nan 0.000 0.407 274 Y N 0.920 120.852 120.300 -0.614 0.000 2.496 274 Y HA 0.363 4.927 4.550 0.024 0.000 0.334 274 Y C -0.109 175.541 175.900 -0.417 0.000 1.080 274 Y CA -0.125 57.386 58.100 -0.983 0.000 1.355 274 Y CB 0.238 37.982 38.460 -1.193 0.000 1.193 274 Y HN 0.642 nan 8.280 nan 0.000 0.523 275 C N 6.761 125.558 119.300 -0.839 0.000 2.295 275 C HA 0.281 4.755 4.460 0.025 0.000 0.331 275 C C -0.611 173.957 174.990 -0.704 0.000 1.280 275 C CA -0.891 57.800 59.018 -0.545 0.000 1.746 275 C CB -0.071 27.494 27.740 -0.292 0.000 2.328 275 C HN 0.792 nan 8.230 nan 0.000 0.521 276 D N 1.377 121.541 120.400 -0.393 0.000 2.483 276 D HA 0.447 5.102 4.640 0.025 0.000 0.281 276 D C 0.884 177.106 176.300 -0.129 0.000 1.174 276 D CA -0.016 53.843 54.000 -0.235 0.000 0.938 276 D CB 0.331 41.093 40.800 -0.065 0.000 1.002 276 D HN 0.944 nan 8.370 nan 0.000 0.501 277 G N 1.908 110.633 108.800 -0.124 0.000 2.284 277 G HA2 -0.266 3.709 3.960 0.025 0.000 0.216 277 G HA3 -0.266 3.709 3.960 0.025 0.000 0.216 277 G C 0.116 174.960 174.900 -0.093 0.000 1.009 277 G CA -0.381 44.668 45.100 -0.084 0.000 0.625 277 G HN 0.469 nan 8.290 nan 0.000 0.501 278 E N -0.062 120.070 120.200 -0.114 0.000 2.414 278 E HA 0.464 4.828 4.350 0.025 0.000 0.263 278 E C 0.620 177.186 176.600 -0.056 0.000 1.000 278 E CA 0.196 56.488 56.400 -0.180 0.000 0.914 278 E CB -0.147 29.458 29.700 -0.158 0.000 0.948 278 E HN 0.538 nan 8.360 nan 0.000 0.444 279 Y N 0.325 120.593 120.300 -0.054 0.000 4.753 279 Y HA -0.312 4.252 4.550 0.024 0.000 0.232 279 Y C 1.025 176.902 175.900 -0.038 0.000 1.029 279 Y CA 0.808 58.883 58.100 -0.041 0.000 1.996 279 Y CB -1.943 36.491 38.460 -0.044 0.000 1.602 279 Y HN 0.946 nan 8.280 nan 0.000 0.621 283 D N 0.170 120.539 120.400 -0.052 0.000 2.732 283 D HA 0.393 5.048 4.640 0.025 0.000 0.229 283 D C -0.332 175.904 176.300 -0.107 0.000 1.152 283 D CA -0.324 53.613 54.000 -0.105 0.000 0.854 283 D CB 2.269 43.040 40.800 -0.047 0.000 1.590 283 D HN 0.581 nan 8.370 nan 0.000 0.468 284 D N -0.176 120.095 120.400 -0.216 0.000 2.699 284 D HA -0.196 4.459 4.640 0.025 0.000 0.239 284 D C -1.576 174.672 176.300 -0.087 0.000 1.136 284 D CA 0.533 54.504 54.000 -0.049 0.000 0.668 284 D CB -1.008 39.858 40.800 0.111 0.000 1.060 284 D HN 0.413 nan 8.370 nan 0.000 0.429 285 L N 0.834 121.811 121.223 -0.409 0.000 2.493 285 L HA 0.592 4.947 4.340 0.025 0.000 0.265 285 L C -1.301 175.397 176.870 -0.287 0.000 0.954 285 L CA -0.694 54.002 54.840 -0.239 0.000 0.844 285 L CB 1.394 43.328 42.059 -0.207 0.000 1.302 285 L HN -0.020 nan 8.230 nan 0.000 0.405 286 F N 6.092 126.017 119.950 -0.043 0.000 2.411 286 F HA 0.678 5.220 4.527 0.024 0.000 0.355 286 F C 0.311 176.079 175.800 -0.054 0.000 1.117 286 F CA -0.018 57.986 58.000 0.006 0.000 1.139 286 F CB 1.139 40.198 39.000 0.099 0.000 1.120 286 F HN 0.374 nan 8.300 nan 0.000 0.493 287 I N 0.814 121.428 120.570 0.075 0.000 3.066 287 I HA 0.492 4.677 4.170 0.025 0.000 0.307 287 I C -0.351 175.752 176.117 -0.024 0.000 1.366 287 I CA -0.904 60.397 61.300 0.002 0.000 0.972 287 I CB 2.042 40.003 38.000 -0.064 0.000 1.307 287 I HN 0.534 nan 8.210 nan 0.000 0.470 288 G N 4.133 112.895 108.800 -0.063 0.000 2.346 288 G HA2 0.492 4.467 3.960 0.025 0.000 0.275 288 G HA3 0.492 4.467 3.960 0.025 0.000 0.275 288 G C -0.693 174.139 174.900 -0.113 0.000 1.190 288 G CA 0.078 45.129 45.100 -0.082 0.000 1.015 288 G HN 0.719 nan 8.290 nan 0.000 0.441 289 V N 0.548 120.418 119.914 -0.073 0.000 3.049 289 V HA 0.767 4.902 4.120 0.025 0.000 0.309 289 V C -2.714 173.373 176.094 -0.012 0.000 1.148 289 V CA -3.005 59.254 62.300 -0.069 0.000 0.990 289 V CB 2.423 34.246 31.823 -0.001 0.000 1.039 289 V HN 0.476 nan 8.190 nan 0.000 0.430 290 P HA 0.402 nan 4.420 nan 0.000 0.276 290 P C -0.467 176.852 177.300 0.032 0.000 1.235 290 P CA 0.089 63.199 63.100 0.017 0.000 0.772 290 P CB 1.235 32.944 31.700 0.015 0.000 0.871 291 V N 0.335 120.261 119.914 0.021 0.000 3.040 291 V HA 0.594 4.729 4.120 0.025 0.000 0.312 291 V C -0.446 175.657 176.094 0.015 0.000 1.115 291 V CA -1.379 60.935 62.300 0.022 0.000 0.998 291 V CB 2.317 34.158 31.823 0.031 0.000 1.042 291 V HN 0.367 nan 8.190 nan 0.000 0.433 292 K N 2.457 122.865 120.400 0.013 0.000 2.248 292 K HA 0.613 4.948 4.320 0.025 0.000 0.281 292 K C -1.303 175.307 176.600 0.018 0.000 1.054 292 K CA -0.582 55.712 56.287 0.011 0.000 0.903 292 K CB 0.940 33.444 32.500 0.006 0.000 1.077 292 K HN 0.806 nan 8.250 nan 0.000 0.474 293 L N 3.892 125.126 121.223 0.018 0.000 2.307 293 L HA 0.608 4.963 4.340 0.025 0.000 0.284 293 L C 0.434 177.315 176.870 0.018 0.000 1.023 293 L CA -0.486 54.367 54.840 0.023 0.000 0.810 293 L CB 1.791 43.865 42.059 0.024 0.000 1.231 293 L HN 0.983 nan 8.230 nan 0.000 0.423 294 G N 0.646 109.458 108.800 0.019 0.000 2.664 294 G HA2 0.434 4.409 3.960 0.025 0.000 0.303 294 G HA3 0.434 4.409 3.960 0.025 0.000 0.303 294 G C 0.294 175.204 174.900 0.016 0.000 1.243 294 G CA 0.248 45.356 45.100 0.015 0.000 0.826 294 G HN 0.551 nan 8.290 nan 0.000 0.498 295 A N -0.752 122.075 122.820 0.011 0.000 2.019 295 A HA 0.228 4.563 4.320 0.025 0.000 0.219 295 A C 2.215 179.803 177.584 0.007 0.000 1.164 295 A CA 2.432 54.474 52.037 0.008 0.000 0.644 295 A CB -0.727 18.276 19.000 0.004 0.000 0.805 295 A HN 1.600 nan 8.150 nan 0.000 0.449 296 G N -1.644 107.161 108.800 0.009 0.000 3.124 296 G HA2 0.431 4.405 3.960 0.025 0.000 0.212 296 G HA3 0.431 4.405 3.960 0.025 0.000 0.212 296 G C 1.067 175.981 174.900 0.023 0.000 1.181 296 G CA 0.593 45.699 45.100 0.010 0.000 0.803 296 G HN 1.452 nan 8.290 nan 0.000 0.529 297 G N -0.421 108.397 108.800 0.030 0.000 2.531 297 G HA2 -0.267 3.708 3.960 0.025 0.000 0.274 297 G HA3 -0.267 3.708 3.960 0.025 0.000 0.274 297 G C 0.139 175.070 174.900 0.051 0.000 1.159 297 G CA 0.000 45.130 45.100 0.050 0.000 0.969 297 G HN 0.786 nan 8.290 nan 0.000 0.554 298 V N 2.877 122.831 119.914 0.067 0.000 2.381 298 V HA 0.332 4.467 4.120 0.025 0.000 0.257 298 V C 0.880 177.000 176.094 0.043 0.000 1.057 298 V CA 0.584 62.919 62.300 0.059 0.000 1.013 298 V CB 0.379 32.248 31.823 0.077 0.000 1.069 298 V HN 0.578 nan 8.190 nan 0.000 0.484 302 V N 3.461 123.373 119.914 -0.003 0.000 2.350 302 V HA 0.284 4.419 4.120 0.025 0.000 0.276 302 V C -0.023 176.065 176.094 -0.009 0.000 1.028 302 V CA -0.684 61.621 62.300 0.008 0.000 0.860 302 V CB 0.738 32.563 31.823 0.004 0.000 0.990 302 V HN 0.480 nan 8.190 nan 0.000 0.453 303 I N 4.125 124.704 120.570 0.014 0.000 2.474 303 I HA 0.330 4.515 4.170 0.025 0.000 0.287 303 I C 0.512 176.616 176.117 -0.021 0.000 1.048 303 I CA 0.022 61.313 61.300 -0.015 0.000 1.383 303 I CB 1.013 39.009 38.000 -0.006 0.000 1.412 303 I HN 0.698 nan 8.210 nan 0.000 0.531 304 E N 5.421 125.529 120.200 -0.153 0.000 2.073 304 E HA 0.405 4.770 4.350 0.025 0.000 0.269 304 E C -1.134 175.379 176.600 -0.145 0.000 0.917 304 E CA -0.451 55.732 56.400 -0.362 0.000 0.757 304 E CB 1.323 30.710 29.700 -0.522 0.000 1.111 304 E HN 0.367 nan 8.360 nan 0.000 0.410 305 V N 3.485 123.431 119.914 0.054 0.000 2.785 305 V HA 0.097 4.232 4.120 0.025 0.000 0.300 305 V C 0.086 176.242 176.094 0.105 0.000 1.062 305 V CA -0.678 61.632 62.300 0.017 0.000 1.029 305 V CB 1.559 33.350 31.823 -0.054 0.000 1.024 305 V HN 0.679 nan 8.190 nan 0.000 0.477 306 D N 3.227 123.676 120.400 0.081 0.000 2.383 306 D HA 0.387 5.042 4.640 0.025 0.000 0.252 306 D C -0.412 176.034 176.300 0.244 0.000 1.166 306 D CA 0.358 54.446 54.000 0.147 0.000 0.879 306 D CB 0.801 41.688 40.800 0.145 0.000 1.164 306 D HN 0.270 nan 8.370 nan 0.000 0.462 307 L N 2.548 123.886 121.223 0.191 0.000 2.346 307 L HA 0.286 4.641 4.340 0.025 0.000 0.276 307 L C 0.406 177.334 176.870 0.098 0.000 1.006 307 L CA -1.191 53.748 54.840 0.165 0.000 0.817 307 L CB 1.740 43.890 42.059 0.152 0.000 1.272 307 L HN 0.331 nan 8.230 nan 0.000 0.421 308 D N 1.888 122.325 120.400 0.061 0.000 2.447 308 D HA 0.257 4.912 4.640 0.025 0.000 0.265 308 D C 1.019 177.334 176.300 0.024 0.000 1.250 308 D CA -0.145 53.874 54.000 0.032 0.000 1.046 308 D CB 0.881 41.685 40.800 0.006 0.000 1.095 308 D HN 0.489 nan 8.370 nan 0.000 0.555 309 A N -0.212 122.617 122.820 0.015 0.000 1.883 309 A HA -0.244 4.091 4.320 0.025 0.000 0.217 309 A C 1.842 179.430 177.584 0.007 0.000 1.186 309 A CA 2.385 54.429 52.037 0.012 0.000 0.624 309 A CB -1.203 17.801 19.000 0.007 0.000 0.822 309 A HN 0.771 nan 8.150 nan 0.000 0.444 310 D N -0.856 119.544 120.400 0.000 0.000 2.117 310 D HA -0.125 4.530 4.640 0.025 0.000 0.198 310 D C 1.887 178.182 176.300 -0.007 0.000 0.982 310 D CA 1.543 55.540 54.000 -0.005 0.000 0.828 310 D CB -0.142 40.651 40.800 -0.012 0.000 0.967 310 D HN 0.622 nan 8.370 nan 0.000 0.464 311 E N -0.053 120.144 120.200 -0.005 0.000 2.077 311 E HA -0.151 4.214 4.350 0.025 0.000 0.193 311 E C 2.089 178.689 176.600 -0.001 0.000 0.989 311 E CA 0.822 57.219 56.400 -0.006 0.000 0.800 311 E CB 0.065 29.771 29.700 0.010 0.000 0.746 311 E HN 0.259 nan 8.360 nan 0.000 0.452 312 K N 0.397 120.806 120.400 0.016 0.000 2.097 312 K HA -0.106 4.229 4.320 0.025 0.000 0.206 312 K C 2.154 178.760 176.600 0.009 0.000 1.049 312 K CA 1.065 57.366 56.287 0.023 0.000 0.933 312 K CB -0.089 32.433 32.500 0.037 0.000 0.717 312 K HN 0.060 nan 8.250 nan 0.000 0.442 313 A N 1.386 124.209 122.820 0.005 0.000 1.898 313 A HA -0.198 4.137 4.320 0.025 0.000 0.216 313 A C 2.020 179.602 177.584 -0.004 0.000 1.181 313 A CA 1.199 53.237 52.037 0.002 0.000 0.620 313 A CB -0.354 18.647 19.000 0.001 0.000 0.819 313 A HN 0.283 nan 8.150 nan 0.000 0.442 314 Q N -1.136 118.656 119.800 -0.014 0.000 2.084 314 Q HA -0.141 4.214 4.340 0.025 0.000 0.202 314 Q C 2.061 178.042 176.000 -0.032 0.000 0.978 314 Q CA 1.436 57.224 55.803 -0.025 0.000 0.844 314 Q CB -0.297 28.419 28.738 -0.036 0.000 0.898 314 Q HN 0.576 nan 8.270 nan 0.000 0.426 315 L N 1.187 122.387 121.223 -0.038 0.000 2.156 315 L HA -0.133 4.222 4.340 0.025 0.000 0.208 315 L C 2.217 179.072 176.870 -0.025 0.000 1.095 315 L CA 1.727 56.533 54.840 -0.057 0.000 0.770 315 L CB -0.288 41.716 42.059 -0.091 0.000 0.914 315 L HN 0.002 nan 8.230 nan 0.000 0.439 316 K N -1.362 119.036 120.400 -0.003 0.000 2.057 316 K HA -0.158 4.177 4.320 0.025 0.000 0.207 316 K C 1.856 178.474 176.600 0.029 0.000 1.049 316 K CA 1.867 58.165 56.287 0.018 0.000 0.931 316 K CB -0.192 32.320 32.500 0.019 0.000 0.714 316 K HN 0.346 nan 8.250 nan 0.000 0.440 317 T N 0.522 115.087 114.554 0.019 0.000 2.708 317 T HA -0.141 4.224 4.350 0.025 0.000 0.266 317 T C 1.935 176.662 174.700 0.045 0.000 1.037 317 T CA 1.808 63.926 62.100 0.031 0.000 1.146 317 T CB -0.291 68.585 68.868 0.013 0.000 0.865 317 T HN 0.479 nan 8.240 nan 0.000 0.435 318 S N 1.970 117.676 115.700 0.011 0.000 2.402 318 S HA 0.052 4.537 4.470 0.025 0.000 0.229 318 S C 2.438 177.064 174.600 0.043 0.000 1.021 318 S CA 0.802 59.007 58.200 0.008 0.000 0.974 318 S CB -0.585 62.586 63.200 -0.049 0.000 0.800 318 S HN 0.519 nan 8.310 nan 0.000 0.484 319 A N 2.119 124.955 122.820 0.028 0.000 1.930 319 A HA 0.232 4.567 4.320 0.025 0.000 0.217 319 A C 2.378 180.029 177.584 0.112 0.000 1.175 319 A CA 1.422 53.476 52.037 0.028 0.000 0.627 319 A CB -1.664 17.365 19.000 0.048 0.000 0.815 319 A HN 0.592 nan 8.150 nan 0.000 0.443 320 G N -1.483 107.401 108.800 0.139 0.000 2.442 320 G HA2 -0.317 3.658 3.960 0.025 0.000 0.219 320 G HA3 -0.317 3.658 3.960 0.025 0.000 0.219 320 G C 1.621 176.605 174.900 0.140 0.000 1.141 320 G CA 1.225 46.417 45.100 0.154 0.000 0.763 320 G HN 0.718 nan 8.290 nan 0.000 0.554 321 H N 0.259 119.348 119.070 0.031 0.000 2.395 321 H HA 0.018 4.589 4.556 0.025 0.000 0.299 321 H C 2.595 177.924 175.328 0.002 0.000 1.070 321 H CA 1.347 57.406 56.048 0.018 0.000 1.356 321 H CB 0.118 29.884 29.762 0.007 0.000 1.401 321 H HN 0.187 nan 8.280 nan 0.000 0.524 322 V N 1.136 121.093 119.914 0.072 0.000 2.343 322 V HA -0.235 3.900 4.120 0.025 0.000 0.247 322 V C 2.536 178.553 176.094 -0.129 0.000 1.051 322 V CA 1.831 64.102 62.300 -0.049 0.000 1.036 322 V CB -0.698 31.054 31.823 -0.119 0.000 0.654 322 V HN 0.551 nan 8.190 nan 0.000 0.451 323 H N -0.532 118.518 119.070 -0.033 0.000 2.387 323 H HA -0.104 4.467 4.556 0.025 0.000 0.299 323 H C 2.670 177.959 175.328 -0.066 0.000 1.090 323 H CA 1.768 57.785 56.048 -0.052 0.000 1.332 323 H CB -0.250 29.490 29.762 -0.038 0.000 1.386 323 H HN 0.446 nan 8.280 nan 0.000 0.516 324 S N 0.530 116.246 115.700 0.026 0.000 2.359 324 S HA -0.155 4.330 4.470 0.025 0.000 0.224 324 S C 1.989 176.541 174.600 -0.079 0.000 1.035 324 S CA 1.305 59.475 58.200 -0.049 0.000 1.018 324 S CB 0.020 63.143 63.200 -0.128 0.000 0.876 324 S HN 0.401 nan 8.310 nan 0.000 0.448 325 N N 1.426 120.045 118.700 -0.135 0.000 2.104 325 N HA -0.016 4.739 4.740 0.025 0.000 0.190 325 N C 1.752 177.244 175.510 -0.030 0.000 1.024 325 N CA 1.205 54.200 53.050 -0.092 0.000 0.853 325 N CB -0.696 37.736 38.487 -0.090 0.000 1.008 325 N HN 0.412 nan 8.380 nan 0.000 0.424 326 L N 0.762 121.969 121.223 -0.027 0.000 2.046 326 L HA -0.181 4.174 4.340 0.025 0.000 0.208 326 L C 1.642 178.523 176.870 0.019 0.000 1.077 326 L CA 1.101 55.934 54.840 -0.010 0.000 0.747 326 L CB -0.379 41.644 42.059 -0.060 0.000 0.896 326 L HN 0.057 nan 8.230 nan 0.000 0.432 327 D N -0.013 120.398 120.400 0.018 0.000 2.117 327 D HA -0.181 4.474 4.640 0.025 0.000 0.197 327 D C 1.813 178.121 176.300 0.012 0.000 0.987 327 D CA 1.214 55.225 54.000 0.018 0.000 0.829 327 D CB -0.266 40.541 40.800 0.011 0.000 0.961 327 D HN 0.290 nan 8.370 nan 0.000 0.460 328 D N 0.417 120.818 120.400 0.001 0.000 2.117 328 D HA -0.109 4.546 4.640 0.025 0.000 0.197 328 D C 2.382 178.691 176.300 0.015 0.000 0.987 328 D CA 0.215 54.216 54.000 0.001 0.000 0.829 328 D CB -0.354 40.438 40.800 -0.012 0.000 0.961 328 D HN 0.214 nan 8.370 nan 0.000 0.460 329 L N 0.374 121.613 121.223 0.026 0.000 1.990 329 L HA -0.287 4.067 4.340 0.025 0.000 0.213 329 L C 2.558 179.454 176.870 0.043 0.000 1.072 329 L CA 1.423 56.289 54.840 0.043 0.000 0.755 329 L CB -0.219 41.886 42.059 0.077 0.000 0.889 329 L HN 0.044 nan 8.230 nan 0.000 0.432 330 Q N -0.041 119.786 119.800 0.046 0.000 2.119 330 Q HA -0.216 4.139 4.340 0.025 0.000 0.201 330 Q C 2.126 178.142 176.000 0.028 0.000 0.972 330 Q CA 1.559 57.388 55.803 0.043 0.000 0.847 330 Q CB -0.157 28.609 28.738 0.047 0.000 0.903 330 Q HN 0.277 nan 8.270 nan 0.000 0.433 331 R N -0.536 119.977 120.500 0.021 0.000 2.073 331 R HA -0.111 4.244 4.340 0.025 0.000 0.234 331 R C 2.094 178.402 176.300 0.013 0.000 1.134 331 R CA 1.576 57.685 56.100 0.014 0.000 0.952 331 R CB -0.390 29.916 30.300 0.010 0.000 0.850 331 R HN 0.359 nan 8.270 nan 0.000 0.433 332 L N 0.187 121.419 121.223 0.014 0.000 2.083 332 L HA -0.130 4.225 4.340 0.025 0.000 0.209 332 L C 2.841 179.718 176.870 0.012 0.000 1.083 332 L CA 1.336 56.183 54.840 0.012 0.000 0.752 332 L CB -0.426 41.640 42.059 0.012 0.000 0.899 332 L HN 0.241 nan 8.230 nan 0.000 0.433 333 R N 0.058 120.568 120.500 0.017 0.000 2.073 333 R HA -0.171 4.184 4.340 0.025 0.000 0.234 333 R C 1.958 178.265 176.300 0.012 0.000 1.134 333 R CA 1.740 57.849 56.100 0.015 0.000 0.952 333 R CB -0.360 29.954 30.300 0.022 0.000 0.850 333 R HN 0.343 nan 8.270 nan 0.000 0.433 334 D N 0.511 120.919 120.400 0.013 0.000 2.123 334 D HA -0.159 4.496 4.640 0.025 0.000 0.196 334 D C 1.186 177.490 176.300 0.007 0.000 0.992 334 D CA 1.344 55.351 54.000 0.011 0.000 0.833 334 D CB -0.098 40.709 40.800 0.011 0.000 0.954 334 D HN 0.363 nan 8.370 nan 0.000 0.455 335 E N -0.728 119.476 120.200 0.007 0.000 2.489 335 E HA 0.228 4.593 4.350 0.025 0.000 0.193 335 E C 1.052 177.655 176.600 0.004 0.000 1.057 335 E CA 0.282 56.685 56.400 0.005 0.000 0.866 335 E CB 0.346 30.050 29.700 0.005 0.000 0.916 335 E HN 0.283 nan 8.360 nan 0.000 0.500 336 G N 1.877 110.679 108.800 0.004 0.000 2.143 336 G HA2 -0.314 3.661 3.960 0.025 0.000 0.249 336 G HA3 -0.314 3.661 3.960 0.025 0.000 0.249 336 G C 0.179 175.080 174.900 0.001 0.000 0.981 336 G CA 0.461 45.562 45.100 0.002 0.000 0.665 336 G HN 0.187 nan 8.290 nan 0.000 0.528 337 K N 0.000 120.402 120.400 0.003 0.000 2.780 337 K HA 0.000 4.335 4.320 0.025 0.000 0.191 337 K CA 0.000 56.289 56.287 0.003 0.000 0.838 337 K CB 0.000 32.503 32.500 0.004 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543