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 2j5k_1_C DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIP RQXPGQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVRVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV RLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.719 174.700 0.032 0.000 1.109 22 T CA 0.000 62.122 62.100 0.037 0.000 1.349 22 T CB 0.000 68.898 68.868 0.050 0.000 0.612 23 K N 2.290 122.711 120.400 0.035 0.000 2.422 23 K HA 0.769 5.074 4.320 -0.024 0.000 0.251 23 K C -1.583 175.041 176.600 0.039 0.000 0.933 23 K CA -0.851 55.454 56.287 0.029 0.000 0.798 23 K CB 2.392 34.904 32.500 0.019 0.000 1.238 23 K HN 0.612 nan 8.250 nan 0.000 0.428 24 V N 1.915 121.853 119.914 0.040 0.000 2.680 24 V HA 0.454 4.560 4.120 -0.024 0.000 0.309 24 V C -0.626 175.503 176.094 0.059 0.000 1.052 24 V CA -0.749 61.581 62.300 0.052 0.000 0.908 24 V CB 1.975 33.831 31.823 0.055 0.000 1.001 24 V HN 0.828 nan 8.190 nan 0.000 0.431 25 S N 2.140 117.874 115.700 0.056 0.000 2.536 25 S HA 0.779 5.234 4.470 -0.024 0.000 0.298 25 S C -0.819 173.820 174.600 0.065 0.000 1.083 25 S CA -0.574 57.664 58.200 0.064 0.000 0.995 25 S CB 2.073 65.288 63.200 0.025 0.000 1.058 25 S HN 0.464 nan 8.310 nan 0.000 0.488 26 V N 2.949 122.907 119.914 0.073 0.000 2.409 26 V HA 0.393 4.499 4.120 -0.024 0.000 0.290 26 V C -0.723 175.344 176.094 -0.045 0.000 1.017 26 V CA -0.639 61.656 62.300 -0.008 0.000 0.841 26 V CB 1.626 33.388 31.823 -0.101 0.000 1.003 26 V HN 0.684 nan 8.190 nan 0.000 0.426 27 V N 3.714 123.614 119.914 -0.024 0.000 2.364 27 V HA 0.876 4.982 4.120 -0.024 0.000 0.272 27 V C 0.670 176.739 176.094 -0.042 0.000 1.036 27 V CA 0.255 62.540 62.300 -0.025 0.000 0.880 27 V CB 0.952 32.817 31.823 0.069 0.000 0.991 27 V HN 1.237 nan 8.190 nan 0.000 0.460 28 G N 4.130 112.885 108.800 -0.076 0.000 2.992 28 G HA2 0.351 4.297 3.960 -0.024 0.000 0.677 28 G HA3 0.351 4.297 3.960 -0.024 0.000 0.677 28 G C 0.544 175.358 174.900 -0.143 0.000 1.191 28 G CA -0.371 44.681 45.100 -0.080 0.000 1.178 28 G HN 1.890 nan 8.290 nan 0.000 0.506 29 A N -0.330 122.406 122.820 -0.140 0.000 2.766 29 A HA -0.016 4.290 4.320 -0.024 0.000 0.298 29 A C 2.397 179.931 177.584 -0.085 0.000 1.185 29 A CA 3.087 55.072 52.037 -0.087 0.000 1.171 29 A CB -0.952 18.019 19.000 -0.048 0.000 0.683 29 A HN 2.580 nan 8.150 nan 0.000 0.422 30 G N -3.323 105.417 108.800 -0.099 0.000 2.580 30 G HA2 0.420 4.366 3.960 -0.024 0.000 0.278 30 G HA3 0.420 4.366 3.960 -0.024 0.000 0.278 30 G C 0.859 175.698 174.900 -0.102 0.000 1.212 30 G CA 0.558 45.606 45.100 -0.086 0.000 0.939 30 G HN 0.324 nan 8.290 nan 0.000 0.513 31 T N -0.047 114.449 114.554 -0.096 0.000 2.569 31 T HA -0.179 4.157 4.350 -0.024 0.000 0.263 31 T C 2.642 177.264 174.700 -0.129 0.000 1.074 31 T CA 1.806 63.834 62.100 -0.119 0.000 1.176 31 T CB -0.393 68.399 68.868 -0.127 0.000 0.863 31 T HN 0.164 nan 8.240 nan 0.000 0.410 32 V N 1.388 121.232 119.914 -0.116 0.000 2.343 32 V HA -0.088 4.018 4.120 -0.024 0.000 0.247 32 V C 2.872 178.889 176.094 -0.128 0.000 1.051 32 V CA 1.880 64.111 62.300 -0.115 0.000 1.036 32 V CB -1.564 30.200 31.823 -0.098 0.000 0.654 32 V HN 0.640 nan 8.190 nan 0.000 0.451 33 G N -0.024 108.690 108.800 -0.143 0.000 2.476 33 G HA2 -0.277 3.669 3.960 -0.024 0.000 0.218 33 G HA3 -0.277 3.669 3.960 -0.024 0.000 0.218 33 G C 1.775 176.503 174.900 -0.287 0.000 1.164 33 G CA 1.337 46.316 45.100 -0.201 0.000 0.768 33 G HN 0.627 nan 8.290 nan 0.000 0.560 34 A N 1.054 123.725 122.820 -0.248 0.000 1.877 34 A HA 0.286 4.591 4.320 -0.024 0.000 0.216 34 A C 2.821 180.374 177.584 -0.053 0.000 1.186 34 A CA 2.419 54.316 52.037 -0.233 0.000 0.620 34 A CB -0.835 18.093 19.000 -0.121 0.000 0.822 34 A HN 0.889 nan 8.150 nan 0.000 0.443 35 A N -0.472 122.353 122.820 0.009 0.000 1.969 35 A HA 0.268 4.574 4.320 -0.024 0.000 0.218 35 A C 2.415 180.088 177.584 0.148 0.000 1.169 35 A CA 1.775 53.916 52.037 0.174 0.000 0.635 35 A CB -0.776 18.312 19.000 0.146 0.000 0.810 35 A HN 0.956 nan 8.150 nan 0.000 0.445 36 A N -0.327 122.496 122.820 0.005 0.000 1.897 36 A HA 0.203 4.508 4.320 -0.024 0.000 0.215 36 A C 2.392 179.976 177.584 0.000 0.000 1.181 36 A CA 1.706 53.722 52.037 -0.034 0.000 0.620 36 A CB -1.347 17.580 19.000 -0.121 0.000 0.821 36 A HN 0.655 nan 8.150 nan 0.000 0.443 37 G N -1.117 107.663 108.800 -0.033 0.000 2.459 37 G HA2 -0.327 3.619 3.960 -0.024 0.000 0.217 37 G HA3 -0.327 3.619 3.960 -0.024 0.000 0.217 37 G C 1.583 176.667 174.900 0.306 0.000 1.183 37 G CA 1.432 46.593 45.100 0.101 0.000 0.776 37 G HN 0.630 nan 8.290 nan 0.000 0.552 38 Y N 1.844 122.261 120.300 0.195 0.000 2.181 38 Y HA -0.075 4.461 4.550 -0.023 0.000 0.288 38 Y C 2.587 178.552 175.900 0.107 0.000 1.146 38 Y CA 1.904 60.108 58.100 0.173 0.000 1.164 38 Y CB -0.411 38.140 38.460 0.152 0.000 0.982 38 Y HN 0.146 nan 8.280 nan 0.000 0.515 39 N N 0.522 119.109 118.700 -0.188 0.000 2.223 39 N HA -0.169 4.557 4.740 -0.024 0.000 0.185 39 N C 1.910 177.309 175.510 -0.186 0.000 1.016 39 N CA 1.771 54.649 53.050 -0.287 0.000 0.863 39 N CB -0.166 38.276 38.487 -0.076 0.000 0.983 39 N HN 0.457 nan 8.380 nan 0.000 0.429 40 I N 1.085 121.607 120.570 -0.080 0.000 2.233 40 I HA -0.188 3.967 4.170 -0.024 0.000 0.243 40 I C 2.392 178.477 176.117 -0.053 0.000 1.093 40 I CA 0.767 62.039 61.300 -0.046 0.000 1.380 40 I CB -0.206 37.799 38.000 0.008 0.000 1.067 40 I HN 0.031 nan 8.210 nan 0.000 0.413 41 A N 0.477 123.282 122.820 -0.026 0.000 1.933 41 A HA -0.207 4.099 4.320 -0.024 0.000 0.218 41 A C 2.222 179.762 177.584 -0.074 0.000 1.175 41 A CA 1.294 53.318 52.037 -0.022 0.000 0.628 41 A CB -0.774 18.244 19.000 0.031 0.000 0.814 41 A HN 0.379 nan 8.150 nan 0.000 0.444 42 L N -0.115 120.995 121.223 -0.188 0.000 2.043 42 L HA -0.183 4.142 4.340 -0.024 0.000 0.212 42 L C 2.298 179.102 176.870 -0.110 0.000 1.075 42 L CA 1.840 56.559 54.840 -0.202 0.000 0.752 42 L CB -0.495 41.313 42.059 -0.419 0.000 0.891 42 L HN 0.253 nan 8.230 nan 0.000 0.432 43 R N -0.130 120.302 120.500 -0.112 0.000 2.193 43 R HA -0.129 4.197 4.340 -0.024 0.000 0.229 43 R C 0.452 176.726 176.300 -0.044 0.000 1.110 43 R CA 0.846 56.898 56.100 -0.080 0.000 0.988 43 R CB -1.326 28.916 30.300 -0.097 0.000 0.871 43 R HN 0.475 nan 8.270 nan 0.000 0.458 44 D N 0.058 120.441 120.400 -0.028 0.000 2.746 44 D HA -0.159 4.467 4.640 -0.024 0.000 0.241 44 D C 0.603 176.919 176.300 0.028 0.000 1.140 44 D CA 0.744 54.748 54.000 0.006 0.000 0.707 44 D CB -1.083 39.730 40.800 0.022 0.000 1.034 44 D HN 0.555 nan 8.370 nan 0.000 0.423 45 I N -3.307 117.258 120.570 -0.008 0.000 4.181 45 I HA 0.516 4.672 4.170 -0.024 0.000 0.331 45 I C 0.779 176.928 176.117 0.054 0.000 1.312 45 I CA -0.161 61.130 61.300 -0.016 0.000 1.146 45 I CB 0.555 38.409 38.000 -0.243 0.000 1.074 45 I HN 0.193 nan 8.210 nan 0.000 0.402 46 A N 1.165 124.004 122.820 0.031 0.000 2.386 46 A HA 0.469 4.775 4.320 -0.024 0.000 0.311 46 A C -0.081 177.519 177.584 0.027 0.000 1.068 46 A CA -0.500 51.559 52.037 0.037 0.000 0.743 46 A CB 1.134 20.150 19.000 0.026 0.000 1.258 46 A HN 0.122 nan 8.150 nan 0.000 0.429 47 D N 0.708 121.124 120.400 0.026 0.000 2.183 47 D HA -0.032 4.594 4.640 -0.024 0.000 0.203 47 D C 0.307 176.606 176.300 -0.002 0.000 0.969 47 D CA 1.679 55.686 54.000 0.013 0.000 0.842 47 D CB 0.403 41.211 40.800 0.013 0.000 0.957 47 D HN 0.830 nan 8.370 nan 0.000 0.484 48 E N -0.469 119.730 120.200 -0.002 0.000 2.352 48 E HA 0.483 4.818 4.350 -0.024 0.000 0.280 48 E C -1.487 175.106 176.600 -0.012 0.000 0.930 48 E CA -0.799 55.589 56.400 -0.019 0.000 0.765 48 E CB 2.178 31.864 29.700 -0.023 0.000 1.219 48 E HN -0.281 nan 8.360 nan 0.000 0.434 49 V N 2.235 122.128 119.914 -0.035 0.000 2.487 49 V HA 0.349 4.455 4.120 -0.024 0.000 0.298 49 V C -0.477 175.591 176.094 -0.043 0.000 1.028 49 V CA -0.839 61.464 62.300 0.004 0.000 0.860 49 V CB 1.755 33.610 31.823 0.053 0.000 0.991 49 V HN 0.625 nan 8.190 nan 0.000 0.427 50 V N 5.218 125.156 119.914 0.039 0.000 2.435 50 V HA 0.497 4.603 4.120 -0.024 0.000 0.290 50 V C -0.627 175.601 176.094 0.223 0.000 1.030 50 V CA -0.477 61.842 62.300 0.032 0.000 0.881 50 V CB 1.542 33.367 31.823 0.004 0.000 0.983 50 V HN 0.600 nan 8.190 nan 0.000 0.445 51 F N 4.334 124.250 119.950 -0.057 0.000 2.404 51 F HA 0.605 5.117 4.527 -0.024 0.000 0.354 51 F C 0.159 175.901 175.800 -0.096 0.000 1.122 51 F CA -1.054 56.909 58.000 -0.062 0.000 1.080 51 F CB 1.655 40.626 39.000 -0.049 0.000 1.131 51 F HN 0.126 nan 8.300 nan 0.000 0.471 52 V N 4.309 124.244 119.914 0.036 0.000 2.604 52 V HA 0.541 4.647 4.120 -0.024 0.000 0.305 52 V C -0.305 175.708 176.094 -0.134 0.000 1.043 52 V CA -0.460 61.770 62.300 -0.116 0.000 0.888 52 V CB 2.123 33.795 31.823 -0.252 0.000 0.995 52 V HN 0.753 nan 8.190 nan 0.000 0.429 53 D N 0.645 120.957 120.400 -0.147 0.000 4.892 53 D HA 0.052 4.678 4.640 -0.024 0.000 0.286 53 D C 0.933 177.174 176.300 -0.099 0.000 1.827 53 D CA 0.936 54.873 54.000 -0.106 0.000 1.031 53 D CB 0.738 41.496 40.800 -0.070 0.000 1.740 53 D HN 0.506 nan 8.370 nan 0.000 0.658 54 D N -0.238 120.160 120.400 -0.002 0.000 5.580 54 D HA -0.283 4.343 4.640 -0.024 0.000 0.177 54 D C 0.978 177.274 176.300 -0.006 0.000 2.014 54 D CA 2.050 56.049 54.000 -0.002 0.000 0.689 54 D CB -0.939 39.861 40.800 0.000 0.000 0.551 54 D HN 0.411 nan 8.370 nan 0.000 0.878 55 K N -0.135 120.259 120.400 -0.010 0.000 2.437 55 K HA 0.387 4.692 4.320 -0.024 0.000 0.205 55 K C 2.372 178.966 176.600 -0.011 0.000 1.026 55 K CA 0.644 56.924 56.287 -0.012 0.000 1.153 55 K CB 0.420 32.909 32.500 -0.018 0.000 0.863 55 K HN 0.533 nan 8.250 nan 0.000 0.502 56 E N 1.814 122.007 120.200 -0.011 0.000 2.097 56 E HA -0.265 4.070 4.350 -0.024 0.000 0.196 56 E C 1.388 177.987 176.600 -0.002 0.000 1.000 56 E CA 1.983 58.377 56.400 -0.010 0.000 0.804 56 E CB -0.514 29.179 29.700 -0.013 0.000 0.740 56 E HN 0.224 nan 8.360 nan 0.000 0.454 57 D N 0.744 121.143 120.400 -0.002 0.000 2.097 57 D HA -0.099 4.527 4.640 -0.024 0.000 0.195 57 D C 1.777 178.081 176.300 0.007 0.000 0.989 57 D CA 1.546 55.547 54.000 0.002 0.000 0.827 57 D CB -0.660 40.140 40.800 0.001 0.000 0.966 57 D HN 0.596 nan 8.370 nan 0.000 0.456 58 D N -0.526 119.877 120.400 0.005 0.000 2.116 58 D HA -0.136 4.490 4.640 -0.024 0.000 0.193 58 D C 1.946 178.263 176.300 0.028 0.000 0.998 58 D CA 1.827 55.832 54.000 0.008 0.000 0.836 58 D CB -0.366 40.431 40.800 -0.004 0.000 0.951 58 D HN 0.143 nan 8.370 nan 0.000 0.449 59 T N 0.084 114.658 114.554 0.032 0.000 2.746 59 T HA -0.127 4.209 4.350 -0.024 0.000 0.267 59 T C 2.195 176.960 174.700 0.109 0.000 1.039 59 T CA 0.776 62.927 62.100 0.085 0.000 1.142 59 T CB -0.470 68.433 68.868 0.058 0.000 0.866 59 T HN -0.017 nan 8.240 nan 0.000 0.444 60 V N 1.490 121.430 119.914 0.044 0.000 2.332 60 V HA -0.129 3.977 4.120 -0.024 0.000 0.248 60 V C 2.872 178.971 176.094 0.009 0.000 1.055 60 V CA 2.018 64.326 62.300 0.014 0.000 1.038 60 V CB -1.356 30.466 31.823 -0.003 0.000 0.651 60 V HN 0.615 nan 8.190 nan 0.000 0.450 61 G N -1.296 107.515 108.800 0.019 0.000 2.422 61 G HA2 -0.223 3.723 3.960 -0.024 0.000 0.218 61 G HA3 -0.223 3.723 3.960 -0.024 0.000 0.218 61 G C 1.500 176.411 174.900 0.019 0.000 1.146 61 G CA 0.439 45.543 45.100 0.007 0.000 0.769 61 G HN 0.455 nan 8.290 nan 0.000 0.547 62 Q N 0.358 120.214 119.800 0.093 0.000 2.119 62 Q HA 0.032 4.358 4.340 -0.024 0.000 0.201 62 Q C 2.977 179.132 176.000 0.258 0.000 0.972 62 Q CA 1.242 57.159 55.803 0.190 0.000 0.847 62 Q CB -0.441 28.433 28.738 0.228 0.000 0.903 62 Q HN 0.460 nan 8.270 nan 0.000 0.433 63 A N 1.176 124.071 122.820 0.125 0.000 1.898 63 A HA -0.077 4.229 4.320 -0.024 0.000 0.216 63 A C 2.347 179.797 177.584 -0.224 0.000 1.181 63 A CA 1.802 53.671 52.037 -0.280 0.000 0.620 63 A CB -0.673 18.122 19.000 -0.340 0.000 0.819 63 A HN 0.357 nan 8.150 nan 0.000 0.442 64 A N -0.005 122.701 122.820 -0.190 0.000 1.865 64 A HA -0.245 4.061 4.320 -0.024 0.000 0.217 64 A C 1.916 179.145 177.584 -0.592 0.000 1.191 64 A CA 2.241 54.070 52.037 -0.347 0.000 0.623 64 A CB -0.825 18.032 19.000 -0.239 0.000 0.826 64 A HN 0.475 nan 8.150 nan 0.000 0.444 65 D N -1.065 119.142 120.400 -0.321 0.000 2.182 65 D HA -0.102 4.524 4.640 -0.024 0.000 0.201 65 D C 1.934 178.167 176.300 -0.113 0.000 0.986 65 D CA 1.826 55.696 54.000 -0.216 0.000 0.847 65 D CB -0.221 40.539 40.800 -0.066 0.000 0.942 65 D HN 0.394 nan 8.370 nan 0.000 0.467 66 T N -0.036 114.502 114.554 -0.028 0.000 2.812 66 T HA -0.071 4.265 4.350 -0.024 0.000 0.264 66 T C 1.681 176.434 174.700 0.088 0.000 1.042 66 T CA 0.733 62.916 62.100 0.138 0.000 1.140 66 T CB -0.181 68.827 68.868 0.233 0.000 0.870 66 T HN 0.163 nan 8.240 nan 0.000 0.445 67 N N 1.083 119.752 118.700 -0.053 0.000 2.104 67 N HA -0.100 4.625 4.740 -0.024 0.000 0.190 67 N C 1.694 177.288 175.510 0.140 0.000 1.024 67 N CA 1.304 54.355 53.050 0.002 0.000 0.853 67 N CB -0.412 38.047 38.487 -0.047 0.000 1.008 67 N HN 0.646 nan 8.380 nan 0.000 0.424 68 H N -0.678 118.425 119.070 0.054 0.000 2.357 68 H HA -0.007 4.535 4.556 -0.023 0.000 0.301 68 H C 2.073 177.464 175.328 0.104 0.000 1.082 68 H CA 0.767 56.855 56.048 0.067 0.000 1.342 68 H CB -0.145 29.643 29.762 0.043 0.000 1.389 68 H HN 0.270 nan 8.280 nan 0.000 0.511 69 G N 1.376 110.317 108.800 0.235 0.000 2.448 69 G HA2 -0.196 3.749 3.960 -0.024 0.000 0.219 69 G HA3 -0.196 3.749 3.960 -0.024 0.000 0.219 69 G C 1.558 176.636 174.900 0.297 0.000 1.127 69 G CA 1.091 46.336 45.100 0.242 0.000 0.766 69 G HN 0.591 nan 8.290 nan 0.000 0.552 70 I N -2.652 118.068 120.570 0.250 0.000 4.018 70 I HA 0.562 4.718 4.170 -0.024 0.000 0.337 70 I C 2.232 178.439 176.117 0.150 0.000 1.327 70 I CA 0.442 61.851 61.300 0.181 0.000 1.100 70 I CB 0.350 38.421 38.000 0.118 0.000 1.025 70 I HN 0.024 nan 8.210 nan 0.000 0.396 71 A N 1.402 124.324 122.820 0.169 0.000 1.986 71 A HA -0.211 4.095 4.320 -0.024 0.000 0.220 71 A C 1.769 179.360 177.584 0.011 0.000 1.171 71 A CA 1.731 53.818 52.037 0.084 0.000 0.640 71 A CB -0.980 18.064 19.000 0.073 0.000 0.811 71 A HN 0.643 nan 8.150 nan 0.000 0.451 72 Y N -0.652 119.670 120.300 0.036 0.000 2.482 72 Y HA 0.092 4.628 4.550 -0.024 0.000 0.270 72 Y C 1.256 177.167 175.900 0.020 0.000 1.152 72 Y CA 0.652 58.766 58.100 0.023 0.000 1.292 72 Y CB 0.491 38.963 38.460 0.021 0.000 1.070 72 Y HN 0.380 nan 8.280 nan 0.000 0.528 73 D N -2.260 118.228 120.400 0.148 0.000 2.449 73 D HA 0.119 4.745 4.640 -0.024 0.000 0.255 73 D C 0.129 176.458 176.300 0.047 0.000 1.121 73 D CA 0.342 54.395 54.000 0.089 0.000 0.830 73 D CB 0.834 41.684 40.800 0.082 0.000 1.280 73 D HN 0.033 nan 8.370 nan 0.000 0.522 74 S N -0.117 115.607 115.700 0.040 0.000 2.564 74 S HA 0.295 4.751 4.470 -0.024 0.000 0.274 74 S C -0.244 174.364 174.600 0.013 0.000 1.124 74 S CA -0.523 57.690 58.200 0.021 0.000 0.869 74 S CB 1.557 64.764 63.200 0.011 0.000 1.105 74 S HN -0.213 nan 8.310 nan 0.000 0.472 75 N N 1.386 120.090 118.700 0.008 0.000 2.336 75 N HA 0.113 4.838 4.740 -0.024 0.000 0.189 75 N C -0.202 175.306 175.510 -0.003 0.000 1.113 75 N CA 0.254 53.304 53.050 0.000 0.000 0.858 75 N CB 0.160 38.648 38.487 0.002 0.000 0.970 75 N HN 0.594 nan 8.380 nan 0.000 0.471 76 T N 2.086 116.639 114.554 -0.002 0.000 2.866 76 T HA 0.022 4.358 4.350 -0.024 0.000 0.293 76 T C 0.669 175.352 174.700 -0.028 0.000 1.005 76 T CA 0.385 62.478 62.100 -0.011 0.000 1.162 76 T CB 0.461 69.322 68.868 -0.011 0.000 0.968 76 T HN 0.011 nan 8.240 nan 0.000 0.530 77 R N 2.705 123.181 120.500 -0.039 0.000 2.207 77 R HA 0.453 4.779 4.340 -0.024 0.000 0.334 77 R C -0.720 175.518 176.300 -0.104 0.000 1.013 77 R CA -0.568 55.496 56.100 -0.060 0.000 0.858 77 R CB 0.998 31.270 30.300 -0.048 0.000 1.094 77 R HN 0.360 nan 8.270 nan 0.000 0.457 78 V N 4.666 124.485 119.914 -0.158 0.000 2.472 78 V HA 0.531 4.636 4.120 -0.024 0.000 0.290 78 V C 0.114 176.024 176.094 -0.307 0.000 1.037 78 V CA -0.675 61.446 62.300 -0.298 0.000 0.908 78 V CB 1.486 33.048 31.823 -0.436 0.000 0.985 78 V HN 0.821 nan 8.190 nan 0.000 0.454 79 R N 2.834 123.129 120.500 -0.341 0.000 2.680 79 R HA 0.573 4.899 4.340 -0.024 0.000 0.269 79 R C -1.202 174.976 176.300 -0.203 0.000 1.026 79 R CA -0.875 55.081 56.100 -0.240 0.000 0.889 79 R CB 1.771 31.990 30.300 -0.136 0.000 1.241 79 R HN 0.540 nan 8.270 nan 0.000 0.463 80 Q N 1.485 121.218 119.800 -0.112 0.000 2.259 80 Q HA 0.601 4.927 4.340 -0.024 0.000 0.246 80 Q C -0.936 175.041 176.000 -0.039 0.000 0.920 80 Q CA 0.082 55.874 55.803 -0.018 0.000 0.895 80 Q CB 1.775 30.516 28.738 0.005 0.000 1.220 80 Q HN 0.881 nan 8.270 nan 0.000 0.439 85 Y N 1.040 121.291 120.300 -0.081 0.000 2.333 85 Y HA -0.084 4.452 4.550 -0.023 0.000 0.290 85 Y C 3.026 178.713 175.900 -0.354 0.000 1.144 85 Y CA 1.992 60.039 58.100 -0.089 0.000 1.228 85 Y CB 0.161 38.656 38.460 0.058 0.000 0.985 85 Y HN 0.649 nan 8.280 nan 0.000 0.542 86 E N -0.264 119.674 120.200 -0.437 0.000 2.153 86 E HA -0.201 4.135 4.350 -0.024 0.000 0.194 86 E C 0.747 177.144 176.600 -0.338 0.000 0.988 86 E CA 1.507 57.413 56.400 -0.823 0.000 0.811 86 E CB -0.490 28.933 29.700 -0.462 0.000 0.746 86 E HN 0.489 nan 8.360 nan 0.000 0.466 87 D N 1.504 121.792 120.400 -0.187 0.000 2.378 87 D HA -0.065 4.561 4.640 -0.024 0.000 0.227 87 D C 1.587 177.846 176.300 -0.069 0.000 1.012 87 D CA 1.486 55.422 54.000 -0.105 0.000 0.905 87 D CB -0.006 40.742 40.800 -0.086 0.000 0.895 87 D HN 0.436 nan 8.370 nan 0.000 0.532 88 T N -2.212 112.307 114.554 -0.058 0.000 3.107 88 T HA 0.309 4.645 4.350 -0.024 0.000 0.249 88 T C 1.019 175.711 174.700 -0.014 0.000 1.096 88 T CA -0.245 61.842 62.100 -0.021 0.000 1.012 88 T CB 0.111 68.985 68.868 0.011 0.000 0.977 88 T HN 0.062 nan 8.240 nan 0.000 0.527 89 A N 0.909 123.727 122.820 -0.004 0.000 2.580 89 A HA 0.466 4.771 4.320 -0.024 0.000 0.244 89 A C 1.688 179.284 177.584 0.020 0.000 1.045 89 A CA 0.388 52.445 52.037 0.034 0.000 0.761 89 A CB -1.247 17.777 19.000 0.041 0.000 0.962 89 A HN 1.614 nan 8.150 nan 0.000 0.512 90 G N 2.232 111.051 108.800 0.031 0.000 2.136 90 G HA2 -0.187 3.759 3.960 -0.024 0.000 0.242 90 G HA3 -0.187 3.759 3.960 -0.024 0.000 0.242 90 G C 0.374 175.294 174.900 0.034 0.000 0.989 90 G CA 0.314 45.435 45.100 0.036 0.000 0.682 90 G HN 1.203 nan 8.290 nan 0.000 0.522 91 S N 0.265 115.976 115.700 0.019 0.000 2.564 91 S HA 0.338 4.794 4.470 -0.024 0.000 0.278 91 S C 1.048 175.692 174.600 0.074 0.000 1.333 91 S CA -0.129 58.086 58.200 0.025 0.000 1.048 91 S CB 1.142 64.332 63.200 -0.017 0.000 0.900 91 S HN 0.300 nan 8.310 nan 0.000 0.505 92 D N 0.935 121.382 120.400 0.078 0.000 2.240 92 D HA 0.082 4.708 4.640 -0.024 0.000 0.206 92 D C 0.070 176.449 176.300 0.131 0.000 0.963 92 D CA 0.995 55.055 54.000 0.100 0.000 0.863 92 D CB 0.382 41.227 40.800 0.076 0.000 0.973 92 D HN 0.235 nan 8.370 nan 0.000 0.501 93 V N 1.039 121.021 119.914 0.115 0.000 2.808 93 V HA 0.289 4.395 4.120 -0.024 0.000 0.308 93 V C -0.513 175.649 176.094 0.114 0.000 1.099 93 V CA -0.836 61.543 62.300 0.131 0.000 0.920 93 V CB 2.996 34.872 31.823 0.087 0.000 1.014 93 V HN -0.276 nan 8.190 nan 0.000 0.425 94 V N 4.512 124.520 119.914 0.156 0.000 2.407 94 V HA 0.463 4.569 4.120 -0.024 0.000 0.291 94 V C -0.246 175.914 176.094 0.109 0.000 1.018 94 V CA -0.693 61.672 62.300 0.109 0.000 0.842 94 V CB 1.891 33.761 31.823 0.079 0.000 0.996 94 V HN 0.613 nan 8.190 nan 0.000 0.426 95 V N 6.527 126.478 119.914 0.061 0.000 2.406 95 V HA 0.435 4.540 4.120 -0.024 0.000 0.272 95 V C 0.033 176.145 176.094 0.031 0.000 1.043 95 V CA -0.205 62.113 62.300 0.030 0.000 0.915 95 V CB 1.305 33.118 31.823 -0.017 0.000 0.988 95 V HN 0.669 nan 8.190 nan 0.000 0.466 96 I N 5.011 125.608 120.570 0.046 0.000 2.328 96 I HA 0.311 4.467 4.170 -0.024 0.000 0.287 96 I C 1.026 177.158 176.117 0.025 0.000 1.012 96 I CA -0.136 61.195 61.300 0.051 0.000 1.195 96 I CB 1.741 39.794 38.000 0.089 0.000 1.350 96 I HN 0.771 nan 8.210 nan 0.000 0.464 97 T N 1.292 115.845 114.554 -0.002 0.000 3.003 97 T HA 0.348 4.684 4.350 -0.024 0.000 0.261 97 T C 0.775 175.474 174.700 -0.002 0.000 1.003 97 T CA -0.233 61.858 62.100 -0.016 0.000 0.917 97 T CB 0.365 69.196 68.868 -0.062 0.000 1.084 97 T HN 0.506 nan 8.240 nan 0.000 0.522 98 A N 0.597 123.425 122.820 0.013 0.000 2.483 98 A HA 0.667 4.972 4.320 -0.024 0.000 0.238 98 A C 0.796 178.400 177.584 0.033 0.000 1.070 98 A CA 0.332 52.382 52.037 0.021 0.000 0.770 98 A CB -0.482 18.544 19.000 0.044 0.000 1.008 98 A HN 1.209 nan 8.150 nan 0.000 0.497 99 G N 0.144 108.959 108.800 0.025 0.000 2.377 99 G HA2 0.448 4.394 3.960 -0.024 0.000 0.297 99 G HA3 0.448 4.394 3.960 -0.024 0.000 0.297 99 G C -0.979 173.932 174.900 0.018 0.000 1.547 99 G CA -0.936 44.181 45.100 0.029 0.000 0.833 99 G HN 0.728 nan 8.290 nan 0.000 0.583 100 I N 2.708 123.289 120.570 0.019 0.000 2.441 100 I HA 0.270 4.426 4.170 -0.024 0.000 0.287 100 I C -1.458 174.664 176.117 0.008 0.000 1.049 100 I CA -1.523 59.783 61.300 0.011 0.000 1.381 100 I CB 1.553 39.559 38.000 0.010 0.000 1.409 100 I HN 0.239 nan 8.210 nan 0.000 0.523 101 P HA 0.172 nan 4.420 nan 0.000 0.277 101 P C -0.626 176.674 177.300 -0.001 0.000 1.240 101 P CA -0.676 62.424 63.100 0.000 0.000 0.798 101 P CB 0.829 32.526 31.700 -0.005 0.000 0.979 102 R N 1.683 122.183 120.500 -0.001 0.000 2.623 102 R HA 0.068 4.394 4.340 -0.024 0.000 0.271 102 R C 0.481 176.777 176.300 -0.006 0.000 1.043 102 R CA 0.126 56.224 56.100 -0.004 0.000 1.083 102 R CB 0.342 30.639 30.300 -0.004 0.000 0.974 102 R HN 0.491 nan 8.270 nan 0.000 0.436 106 G N 0.582 109.377 108.800 -0.009 0.000 2.162 106 G HA2 -0.258 3.688 3.960 -0.024 0.000 0.260 106 G HA3 -0.258 3.688 3.960 -0.024 0.000 0.260 106 G C 0.119 175.013 174.900 -0.011 0.000 0.976 106 G CA 0.525 45.620 45.100 -0.010 0.000 0.655 106 G HN 0.811 nan 8.290 nan 0.000 0.533 107 Q N 1.200 120.994 119.800 -0.011 0.000 2.271 107 Q HA 0.578 4.904 4.340 -0.024 0.000 0.258 107 Q C 0.983 176.975 176.000 -0.014 0.000 0.936 107 Q CA 0.058 55.854 55.803 -0.012 0.000 0.909 107 Q CB 0.914 29.645 28.738 -0.011 0.000 1.253 107 Q HN 0.497 nan 8.270 nan 0.000 0.440 108 T N 0.177 114.722 114.554 -0.015 0.000 2.816 108 T HA 0.198 4.534 4.350 -0.024 0.000 0.282 108 T C 1.023 175.714 174.700 -0.016 0.000 0.993 108 T CA -0.324 61.766 62.100 -0.017 0.000 0.994 108 T CB 0.942 69.799 68.868 -0.019 0.000 1.025 108 T HN 0.859 nan 8.240 nan 0.000 0.529 109 R N 0.453 120.943 120.500 -0.016 0.000 2.115 109 R HA 0.080 4.406 4.340 -0.024 0.000 0.226 109 R C 2.064 178.357 176.300 -0.012 0.000 1.100 109 R CA 1.195 57.287 56.100 -0.012 0.000 0.980 109 R CB -0.714 29.578 30.300 -0.013 0.000 0.875 109 R HN 0.708 nan 8.270 nan 0.000 0.445 110 I N 1.739 122.298 120.570 -0.018 0.000 2.439 110 I HA -0.185 3.971 4.170 -0.024 0.000 0.251 110 I C 2.271 178.367 176.117 -0.034 0.000 1.139 110 I CA 1.395 62.680 61.300 -0.025 0.000 1.438 110 I CB -0.488 37.495 38.000 -0.028 0.000 1.085 110 I HN 0.350 nan 8.210 nan 0.000 0.427 111 D N 1.229 121.612 120.400 -0.029 0.000 2.183 111 D HA -0.172 4.454 4.640 -0.024 0.000 0.203 111 D C 2.202 178.485 176.300 -0.027 0.000 0.969 111 D CA 0.985 54.966 54.000 -0.031 0.000 0.842 111 D CB 0.283 41.069 40.800 -0.024 0.000 0.957 111 D HN 0.205 nan 8.370 nan 0.000 0.484 112 L N 1.292 122.503 121.223 -0.019 0.000 2.027 112 L HA -0.032 4.294 4.340 -0.024 0.000 0.206 112 L C 2.470 179.331 176.870 -0.015 0.000 1.074 112 L CA 2.026 56.859 54.840 -0.012 0.000 0.745 112 L CB -0.919 41.138 42.059 -0.004 0.000 0.898 112 L HN 0.020 nan 8.230 nan 0.000 0.433 113 A N -0.400 122.409 122.820 -0.018 0.000 1.892 113 A HA -0.169 4.137 4.320 -0.024 0.000 0.218 113 A C 2.366 179.910 177.584 -0.067 0.000 1.188 113 A CA 1.846 53.867 52.037 -0.027 0.000 0.631 113 A CB -1.709 17.277 19.000 -0.023 0.000 0.822 113 A HN 0.539 nan 8.150 nan 0.000 0.447 114 G N -0.416 108.338 108.800 -0.077 0.000 2.440 114 G HA2 -0.273 3.673 3.960 -0.024 0.000 0.218 114 G HA3 -0.273 3.673 3.960 -0.024 0.000 0.218 114 G C 1.132 175.990 174.900 -0.069 0.000 1.154 114 G CA 1.332 46.375 45.100 -0.095 0.000 0.767 114 G HN 0.480 nan 8.290 nan 0.000 0.552 115 D N 0.376 120.751 120.400 -0.041 0.000 2.178 115 D HA -0.044 4.581 4.640 -0.024 0.000 0.202 115 D C 2.258 178.551 176.300 -0.011 0.000 0.974 115 D CA 0.537 54.524 54.000 -0.023 0.000 0.841 115 D CB -0.137 40.655 40.800 -0.013 0.000 0.953 115 D HN 0.190 nan 8.370 nan 0.000 0.478 116 N N 0.294 118.988 118.700 -0.009 0.000 2.376 116 N HA 0.029 4.755 4.740 -0.024 0.000 0.177 116 N C 1.706 177.232 175.510 0.027 0.000 1.024 116 N CA 0.589 53.648 53.050 0.015 0.000 0.893 116 N CB 0.142 38.646 38.487 0.028 0.000 0.980 116 N HN 0.048 nan 8.380 nan 0.000 0.439 117 A N 2.220 125.022 122.820 -0.031 0.000 1.892 117 A HA -0.122 4.184 4.320 -0.024 0.000 0.218 117 A C -0.273 177.380 177.584 0.115 0.000 1.188 117 A CA 1.561 53.565 52.037 -0.056 0.000 0.631 117 A CB -1.496 17.217 19.000 -0.479 0.000 0.822 117 A HN 0.203 nan 8.150 nan 0.000 0.447 118 P HA -0.069 nan 4.420 nan 0.000 0.219 118 P C 1.345 178.693 177.300 0.080 0.000 1.150 118 P CA 0.754 63.903 63.100 0.082 0.000 0.814 118 P CB -0.082 31.640 31.700 0.037 0.000 0.787 119 I N -1.790 118.821 120.570 0.070 0.000 2.252 119 I HA -0.218 3.938 4.170 -0.024 0.000 0.245 119 I C 2.220 178.388 176.117 0.086 0.000 1.102 119 I CA 1.333 62.674 61.300 0.068 0.000 1.385 119 I CB -0.550 37.485 38.000 0.059 0.000 1.064 119 I HN -0.054 nan 8.210 nan 0.000 0.414 120 M N 0.268 119.938 119.600 0.117 0.000 2.117 120 M HA -0.190 4.275 4.480 -0.024 0.000 0.262 120 M C 2.153 178.512 176.300 0.099 0.000 1.065 120 M CA 1.778 57.155 55.300 0.129 0.000 1.114 120 M CB -1.133 31.581 32.600 0.188 0.000 1.361 120 M HN 0.272 nan 8.290 nan 0.000 0.408 121 E N -0.083 120.184 120.200 0.110 0.000 2.110 121 E HA -0.221 4.115 4.350 -0.024 0.000 0.193 121 E C 1.629 178.236 176.600 0.011 0.000 0.988 121 E CA 1.403 57.825 56.400 0.038 0.000 0.804 121 E CB -0.173 29.560 29.700 0.055 0.000 0.745 121 E HN 0.505 nan 8.360 nan 0.000 0.458 122 D N 0.869 121.282 120.400 0.022 0.000 2.097 122 D HA -0.108 4.518 4.640 -0.024 0.000 0.197 122 D C 1.903 178.163 176.300 -0.066 0.000 0.984 122 D CA 0.863 54.855 54.000 -0.014 0.000 0.826 122 D CB -0.010 40.797 40.800 0.012 0.000 0.973 122 D HN 0.062 nan 8.370 nan 0.000 0.460 123 I N 0.280 120.841 120.570 -0.016 0.000 2.163 123 I HA -0.268 3.887 4.170 -0.024 0.000 0.243 123 I C 2.558 178.610 176.117 -0.108 0.000 1.085 123 I CA 1.262 62.540 61.300 -0.036 0.000 1.347 123 I CB -0.406 37.658 38.000 0.106 0.000 1.044 123 I HN 0.215 nan 8.210 nan 0.000 0.408 124 Q N 0.176 119.967 119.800 -0.014 0.000 2.167 124 Q HA -0.200 4.126 4.340 -0.024 0.000 0.202 124 Q C 2.264 178.246 176.000 -0.030 0.000 0.970 124 Q CA 1.699 57.520 55.803 0.029 0.000 0.855 124 Q CB 0.019 28.795 28.738 0.063 0.000 0.911 124 Q HN 0.348 nan 8.270 nan 0.000 0.438 125 S N -0.701 114.951 115.700 -0.080 0.000 2.383 125 S HA -0.094 4.361 4.470 -0.024 0.000 0.227 125 S C 1.940 176.436 174.600 -0.172 0.000 1.026 125 S CA 1.401 59.543 58.200 -0.098 0.000 0.981 125 S CB -0.161 62.988 63.200 -0.085 0.000 0.818 125 S HN 0.467 nan 8.310 nan 0.000 0.472 126 S N 1.191 116.706 115.700 -0.308 0.000 2.368 126 S HA 0.098 4.554 4.470 -0.024 0.000 0.224 126 S C 1.728 176.104 174.600 -0.373 0.000 1.029 126 S CA 1.049 58.946 58.200 -0.505 0.000 0.988 126 S CB -0.335 62.130 63.200 -1.226 0.000 0.838 126 S HN 0.441 nan 8.310 nan 0.000 0.462 127 L N 1.231 122.273 121.223 -0.301 0.000 2.072 127 L HA -0.088 4.238 4.340 -0.024 0.000 0.205 127 L C 2.042 178.847 176.870 -0.109 0.000 1.079 127 L CA 0.955 55.705 54.840 -0.150 0.000 0.752 127 L CB -0.580 41.330 42.059 -0.247 0.000 0.906 127 L HN 0.146 nan 8.230 nan 0.000 0.436 128 D N 0.428 120.810 120.400 -0.032 0.000 2.228 128 D HA -0.216 4.410 4.640 -0.024 0.000 0.203 128 D C 1.863 178.119 176.300 -0.073 0.000 0.988 128 D CA 1.391 55.415 54.000 0.040 0.000 0.864 128 D CB -0.032 40.789 40.800 0.036 0.000 0.928 128 D HN 0.606 nan 8.370 nan 0.000 0.469 129 E N -0.734 119.337 120.200 -0.215 0.000 2.481 129 E HA -0.101 4.235 4.350 -0.024 0.000 0.195 129 E C 0.839 177.109 176.600 -0.549 0.000 1.047 129 E CA 0.744 56.916 56.400 -0.380 0.000 0.867 129 E CB -0.045 29.371 29.700 -0.473 0.000 0.858 129 E HN 0.393 nan 8.360 nan 0.000 0.513 130 H N -0.759 118.299 119.070 -0.021 0.000 3.058 130 H HA 0.353 4.895 4.556 -0.024 0.000 0.266 130 H C 0.093 175.411 175.328 -0.016 0.000 1.135 130 H CA -0.268 55.773 56.048 -0.012 0.000 1.174 130 H CB 0.635 30.395 29.762 -0.003 0.000 1.581 130 H HN 0.071 nan 8.280 nan 0.000 0.553 131 N N 0.408 119.139 118.700 0.052 0.000 3.167 131 N HA 0.011 4.737 4.740 -0.024 0.000 0.323 131 N C -0.556 175.042 175.510 0.147 0.000 1.478 131 N CA -0.563 52.529 53.050 0.071 0.000 0.753 131 N CB 1.743 40.183 38.487 -0.078 0.000 1.721 131 N HN 0.059 nan 8.380 nan 0.000 0.618 132 D N 0.388 120.916 120.400 0.213 0.000 2.548 132 D HA -0.006 4.620 4.640 -0.024 0.000 0.231 132 D C -0.981 175.492 176.300 0.287 0.000 1.142 132 D CA 1.305 55.389 54.000 0.140 0.000 0.866 132 D CB 0.109 40.948 40.800 0.064 0.000 1.190 132 D HN 0.390 nan 8.370 nan 0.000 0.469 133 Y N -0.516 119.798 120.300 0.023 0.000 2.717 133 Y HA 0.391 4.929 4.550 -0.019 0.000 0.345 133 Y C -1.526 174.390 175.900 0.027 0.000 1.187 133 Y CA -1.198 56.919 58.100 0.029 0.000 1.128 133 Y CB 0.201 38.684 38.460 0.038 0.000 1.360 133 Y HN 0.202 nan 8.280 nan 0.000 0.467 134 I N 3.177 123.823 120.570 0.125 0.000 2.385 134 I HA 0.601 4.757 4.170 -0.024 0.000 0.294 134 I C -0.192 176.014 176.117 0.149 0.000 0.988 134 I CA -0.680 60.645 61.300 0.042 0.000 1.265 134 I CB 1.876 39.904 38.000 0.046 0.000 1.388 134 I HN 0.750 nan 8.210 nan 0.000 0.480 135 S N 6.692 122.441 115.700 0.082 0.000 2.503 135 S HA 0.749 5.204 4.470 -0.024 0.000 0.301 135 S C -0.915 173.737 174.600 0.087 0.000 1.087 135 S CA -0.791 57.499 58.200 0.150 0.000 1.042 135 S CB 2.208 65.516 63.200 0.181 0.000 1.043 135 S HN 0.436 nan 8.310 nan 0.000 0.489 136 L N 2.324 123.601 121.223 0.091 0.000 2.372 136 L HA 0.608 4.934 4.340 -0.024 0.000 0.273 136 L C -0.815 176.100 176.870 0.075 0.000 0.989 136 L CA 0.158 55.043 54.840 0.075 0.000 0.841 136 L CB 1.673 43.767 42.059 0.058 0.000 1.225 136 L HN 0.927 nan 8.230 nan 0.000 0.414 137 T N 2.288 116.897 114.554 0.091 0.000 2.797 137 T HA 0.441 4.776 4.350 -0.024 0.000 0.279 137 T C 0.938 175.709 174.700 0.119 0.000 0.991 137 T CA 0.165 62.319 62.100 0.090 0.000 0.979 137 T CB 1.493 70.415 68.868 0.090 0.000 0.943 137 T HN 0.723 nan 8.240 nan 0.000 0.444 138 T N -1.096 113.514 114.554 0.095 0.000 2.990 138 T HA 0.143 4.479 4.350 -0.024 0.000 0.249 138 T C 0.959 175.726 174.700 0.113 0.000 1.039 138 T CA -0.295 61.883 62.100 0.130 0.000 1.036 138 T CB 0.062 68.958 68.868 0.047 0.000 0.994 138 T HN 0.393 nan 8.240 nan 0.000 0.489 139 S N 3.089 118.840 115.700 0.085 0.000 2.702 139 S HA 0.100 4.556 4.470 -0.024 0.000 0.314 139 S C -0.029 174.629 174.600 0.096 0.000 1.244 139 S CA -0.056 58.192 58.200 0.079 0.000 1.058 139 S CB -0.263 62.983 63.200 0.076 0.000 0.783 139 S HN 0.558 nan 8.310 nan 0.000 0.503 140 N N 3.149 121.903 118.700 0.090 0.000 2.417 140 N HA 0.408 5.133 4.740 -0.024 0.000 0.300 140 N C -2.639 172.910 175.510 0.065 0.000 1.102 140 N CA -1.693 51.415 53.050 0.097 0.000 0.886 140 N CB 0.920 39.472 38.487 0.107 0.000 1.203 140 N HN 0.309 nan 8.380 nan 0.000 0.496 141 P HA -0.020 nan 4.420 nan 0.000 0.269 141 P C 0.736 178.098 177.300 0.103 0.000 1.263 141 P CA 0.051 63.198 63.100 0.077 0.000 0.813 141 P CB 1.098 32.828 31.700 0.051 0.000 0.868 142 V N 3.972 123.968 119.914 0.136 0.000 2.324 142 V HA -0.247 3.859 4.120 -0.024 0.000 0.250 142 V C 1.869 178.021 176.094 0.098 0.000 1.060 142 V CA 2.173 64.544 62.300 0.119 0.000 1.042 142 V CB -0.639 31.252 31.823 0.113 0.000 0.650 142 V HN 0.473 nan 8.190 nan 0.000 0.450 143 D N -0.383 120.077 120.400 0.101 0.000 2.104 143 D HA -0.163 4.463 4.640 -0.024 0.000 0.194 143 D C 2.090 178.448 176.300 0.097 0.000 0.994 143 D CA 1.799 55.849 54.000 0.084 0.000 0.830 143 D CB -0.084 40.774 40.800 0.097 0.000 0.959 143 D HN 0.431 nan 8.370 nan 0.000 0.452 144 L N 0.438 121.736 121.223 0.125 0.000 2.072 144 L HA -0.069 4.256 4.340 -0.024 0.000 0.205 144 L C 2.656 179.656 176.870 0.218 0.000 1.079 144 L CA 0.385 55.340 54.840 0.191 0.000 0.752 144 L CB -0.226 41.933 42.059 0.166 0.000 0.906 144 L HN 0.002 nan 8.230 nan 0.000 0.436 145 L N -0.177 121.142 121.223 0.160 0.000 2.093 145 L HA -0.220 4.106 4.340 -0.024 0.000 0.208 145 L C 2.296 179.278 176.870 0.187 0.000 1.085 145 L CA 1.432 56.378 54.840 0.176 0.000 0.755 145 L CB -0.513 41.622 42.059 0.126 0.000 0.904 145 L HN 0.380 nan 8.230 nan 0.000 0.435 146 N N 0.462 119.241 118.700 0.131 0.000 2.142 146 N HA -0.226 4.500 4.740 -0.024 0.000 0.186 146 N C 1.987 177.555 175.510 0.097 0.000 1.023 146 N CA 1.103 54.212 53.050 0.098 0.000 0.852 146 N CB -0.051 38.468 38.487 0.053 0.000 0.998 146 N HN 0.069 nan 8.380 nan 0.000 0.424 147 R N -1.050 119.497 120.500 0.079 0.000 2.105 147 R HA -0.205 4.121 4.340 -0.024 0.000 0.239 147 R C 1.970 178.319 176.300 0.081 0.000 1.135 147 R CA 1.560 57.665 56.100 0.009 0.000 0.967 147 R CB -0.433 29.770 30.300 -0.162 0.000 0.861 147 R HN 0.417 nan 8.270 nan 0.000 0.442 148 H N 0.378 119.531 119.070 0.138 0.000 2.353 148 H HA -0.061 4.481 4.556 -0.024 0.000 0.300 148 H C 1.897 177.297 175.328 0.120 0.000 1.090 148 H CA 1.882 58.067 56.048 0.228 0.000 1.327 148 H CB -0.206 29.706 29.762 0.249 0.000 1.383 148 H HN 0.157 nan 8.280 nan 0.000 0.508 149 L N -0.890 120.379 121.223 0.078 0.000 2.042 149 L HA -0.241 4.084 4.340 -0.024 0.000 0.210 149 L C 2.258 179.110 176.870 -0.030 0.000 1.076 149 L CA 1.732 56.573 54.840 0.002 0.000 0.749 149 L CB -0.577 41.523 42.059 0.068 0.000 0.893 149 L HN 0.352 nan 8.230 nan 0.000 0.432 150 Y N 0.787 121.031 120.300 -0.093 0.000 2.133 150 Y HA -0.233 4.301 4.550 -0.026 0.000 0.287 150 Y C 2.591 178.418 175.900 -0.122 0.000 1.134 150 Y CA 1.560 59.592 58.100 -0.113 0.000 1.133 150 Y CB -0.132 38.257 38.460 -0.119 0.000 0.987 150 Y HN 0.109 nan 8.280 nan 0.000 0.502 151 E N 0.540 120.551 120.200 -0.315 0.000 2.085 151 E HA -0.206 4.130 4.350 -0.024 0.000 0.194 151 E C 2.347 178.752 176.600 -0.325 0.000 0.994 151 E CA 1.369 57.550 56.400 -0.364 0.000 0.801 151 E CB -0.760 28.903 29.700 -0.061 0.000 0.743 151 E HN 0.589 nan 8.360 nan 0.000 0.453 152 A N 1.155 123.782 122.820 -0.323 0.000 2.067 152 A HA 0.164 4.469 4.320 -0.024 0.000 0.217 152 A C 1.529 178.980 177.584 -0.222 0.000 1.156 152 A CA 1.148 53.010 52.037 -0.292 0.000 0.683 152 A CB -0.314 18.414 19.000 -0.454 0.000 0.808 152 A HN 0.232 nan 8.150 nan 0.000 0.455 153 G N -1.347 107.314 108.800 -0.232 0.000 2.702 153 G HA2 0.359 4.304 3.960 -0.024 0.000 0.254 153 G HA3 0.359 4.304 3.960 -0.024 0.000 0.254 153 G C -0.088 174.694 174.900 -0.197 0.000 1.380 153 G CA 0.618 45.616 45.100 -0.170 0.000 1.042 153 G HN 0.410 nan 8.290 nan 0.000 0.557 154 D N -2.086 118.228 120.400 -0.143 0.000 2.571 154 D HA 0.301 4.927 4.640 -0.024 0.000 0.239 154 D C 0.525 176.763 176.300 -0.103 0.000 1.267 154 D CA -0.513 53.409 54.000 -0.130 0.000 0.823 154 D CB 0.136 40.882 40.800 -0.089 0.000 1.056 154 D HN 0.352 nan 8.370 nan 0.000 0.494 155 R N 0.477 120.912 120.500 -0.108 0.000 2.457 155 R HA 0.522 4.847 4.340 -0.024 0.000 0.284 155 R C 0.517 176.827 176.300 0.017 0.000 1.024 155 R CA -0.409 55.637 56.100 -0.090 0.000 1.025 155 R CB 1.570 31.755 30.300 -0.191 0.000 1.063 155 R HN 0.195 nan 8.270 nan 0.000 0.493 156 S N 0.826 116.534 115.700 0.014 0.000 2.569 156 S HA -0.054 4.402 4.470 -0.024 0.000 0.274 156 S C 1.477 176.124 174.600 0.078 0.000 1.353 156 S CA -0.225 58.016 58.200 0.069 0.000 1.023 156 S CB 0.559 63.762 63.200 0.005 0.000 0.876 156 S HN 0.714 nan 8.310 nan 0.000 0.540 157 R N 1.716 122.221 120.500 0.009 0.000 2.193 157 R HA -0.058 4.268 4.340 -0.024 0.000 0.229 157 R C 1.108 177.291 176.300 -0.196 0.000 1.110 157 R CA 1.666 57.589 56.100 -0.295 0.000 0.988 157 R CB -0.390 29.513 30.300 -0.661 0.000 0.871 157 R HN 0.540 nan 8.270 nan 0.000 0.458 158 E N 1.244 121.370 120.200 -0.122 0.000 2.338 158 E HA -0.105 4.230 4.350 -0.024 0.000 0.197 158 E C 1.498 178.050 176.600 -0.080 0.000 1.007 158 E CA 1.060 57.399 56.400 -0.100 0.000 0.849 158 E CB 0.075 29.731 29.700 -0.074 0.000 0.774 158 E HN 0.556 nan 8.360 nan 0.000 0.506 159 Q N -0.353 119.402 119.800 -0.076 0.000 2.392 159 Q HA 0.121 4.446 4.340 -0.024 0.000 0.203 159 Q C -0.267 175.687 176.000 -0.077 0.000 0.917 159 Q CA 0.177 55.932 55.803 -0.080 0.000 0.939 159 Q CB 1.090 29.757 28.738 -0.118 0.000 1.063 159 Q HN 0.056 nan 8.270 nan 0.000 0.516 160 V N 2.729 122.604 119.914 -0.065 0.000 2.240 160 V HA 0.280 4.386 4.120 -0.024 0.000 0.265 160 V C -0.264 175.802 176.094 -0.046 0.000 1.073 160 V CA -0.226 62.054 62.300 -0.035 0.000 0.857 160 V CB 0.174 32.013 31.823 0.027 0.000 1.114 160 V HN 0.167 nan 8.190 nan 0.000 0.469 161 I N 3.153 123.709 120.570 -0.024 0.000 2.331 161 I HA 0.572 4.728 4.170 -0.024 0.000 0.292 161 I C 1.000 177.123 176.117 0.010 0.000 0.998 161 I CA -0.138 61.147 61.300 -0.024 0.000 1.267 161 I CB 1.404 39.396 38.000 -0.014 0.000 1.386 161 I HN 0.550 nan 8.210 nan 0.000 0.476 162 G N 5.614 114.406 108.800 -0.014 0.000 2.332 162 G HA2 0.461 4.407 3.960 -0.024 0.000 0.310 162 G HA3 0.461 4.407 3.960 -0.024 0.000 0.310 162 G C -1.120 173.779 174.900 -0.001 0.000 1.123 162 G CA -0.346 44.762 45.100 0.013 0.000 0.873 162 G HN 0.451 nan 8.290 nan 0.000 0.460 163 F N 2.561 122.457 119.950 -0.090 0.000 2.384 163 F HA 0.622 5.135 4.527 -0.024 0.000 0.338 163 F C 0.944 176.586 175.800 -0.263 0.000 1.103 163 F CA 1.030 58.950 58.000 -0.133 0.000 1.157 163 F CB 1.928 40.869 39.000 -0.099 0.000 1.167 163 F HN 0.708 nan 8.300 nan 0.000 0.529 164 G N 2.925 110.825 108.800 -1.500 0.000 4.338 164 G HA2 -0.073 3.872 3.960 -0.024 0.000 0.195 164 G HA3 -0.073 3.872 3.960 -0.024 0.000 0.195 164 G C 1.254 175.596 174.900 -0.930 0.000 1.164 164 G CA 0.156 44.395 45.100 -1.435 0.000 0.872 164 G HN 1.090 nan 8.290 nan 0.000 0.301 165 G N 1.097 109.562 108.800 -0.560 0.000 2.469 165 G HA2 -0.192 3.754 3.960 -0.024 0.000 0.220 165 G HA3 -0.192 3.754 3.960 -0.024 0.000 0.220 165 G C 1.683 176.413 174.900 -0.284 0.000 1.136 165 G CA 2.093 47.013 45.100 -0.299 0.000 0.759 165 G HN 0.692 nan 8.290 nan 0.000 0.562 166 R N 0.243 120.476 120.500 -0.446 0.000 2.120 166 R HA 0.028 4.354 4.340 -0.024 0.000 0.234 166 R C 2.248 178.503 176.300 -0.075 0.000 1.123 166 R CA 1.432 57.408 56.100 -0.206 0.000 0.975 166 R CB -0.678 29.558 30.300 -0.106 0.000 0.866 166 R HN 0.402 nan 8.270 nan 0.000 0.446 167 L N -0.020 121.072 121.223 -0.217 0.000 2.209 167 L HA 0.084 4.410 4.340 -0.024 0.000 0.207 167 L C 1.058 177.983 176.870 0.092 0.000 1.094 167 L CA 1.770 56.656 54.840 0.077 0.000 0.790 167 L CB -0.384 41.787 42.059 0.186 0.000 0.932 167 L HN 0.078 nan 8.230 nan 0.000 0.447 168 D N -0.382 120.039 120.400 0.036 0.000 2.117 168 D HA -0.125 4.501 4.640 -0.024 0.000 0.198 168 D C 2.157 178.524 176.300 0.112 0.000 0.982 168 D CA 1.578 55.626 54.000 0.079 0.000 0.828 168 D CB -0.025 40.797 40.800 0.038 0.000 0.967 168 D HN 0.379 nan 8.370 nan 0.000 0.464 169 S N 0.648 116.410 115.700 0.103 0.000 2.423 169 S HA -0.060 4.396 4.470 -0.024 0.000 0.231 169 S C 2.067 176.803 174.600 0.227 0.000 1.014 169 S CA 0.825 59.148 58.200 0.204 0.000 0.965 169 S CB -0.017 63.276 63.200 0.155 0.000 0.785 169 S HN 0.344 nan 8.310 nan 0.000 0.495 170 A N 2.316 125.246 122.820 0.184 0.000 1.873 170 A HA -0.067 4.239 4.320 -0.024 0.000 0.215 170 A C 2.175 179.892 177.584 0.223 0.000 1.186 170 A CA 1.052 53.201 52.037 0.187 0.000 0.616 170 A CB -0.433 18.675 19.000 0.180 0.000 0.823 170 A HN 0.386 nan 8.150 nan 0.000 0.442 171 R N -1.860 118.779 120.500 0.232 0.000 2.081 171 R HA -0.125 4.200 4.340 -0.024 0.000 0.235 171 R C 2.022 178.512 176.300 0.317 0.000 1.131 171 R CA 1.546 57.810 56.100 0.274 0.000 0.960 171 R CB -0.580 29.851 30.300 0.218 0.000 0.856 171 R HN 0.542 nan 8.270 nan 0.000 0.436 172 F N 2.100 122.104 119.950 0.090 0.000 2.069 172 F HA -0.193 4.320 4.527 -0.024 0.000 0.298 172 F C 2.204 178.036 175.800 0.053 0.000 1.113 172 F CA 1.540 59.560 58.000 0.033 0.000 1.214 172 F CB -0.306 38.673 39.000 -0.035 0.000 0.978 172 F HN -0.154 nan 8.300 nan 0.000 0.474 173 R N -1.497 119.005 120.500 0.003 0.000 2.081 173 R HA -0.243 4.083 4.340 -0.024 0.000 0.235 173 R C 2.222 178.530 176.300 0.013 0.000 1.131 173 R CA 1.822 57.872 56.100 -0.083 0.000 0.960 173 R CB -1.146 29.168 30.300 0.023 0.000 0.856 173 R HN 0.437 nan 8.270 nan 0.000 0.436 174 Y N 1.786 122.105 120.300 0.032 0.000 2.145 174 Y HA -0.238 4.297 4.550 -0.024 0.000 0.286 174 Y C 2.160 178.099 175.900 0.064 0.000 1.145 174 Y CA 1.610 59.743 58.100 0.054 0.000 1.148 174 Y CB -0.460 38.048 38.460 0.079 0.000 0.981 174 Y HN -0.090 nan 8.280 nan 0.000 0.507 175 V N -1.418 118.374 119.914 -0.204 0.000 2.626 175 V HA -0.198 3.908 4.120 -0.024 0.000 0.252 175 V C 2.208 178.231 176.094 -0.118 0.000 1.067 175 V CA 1.765 63.920 62.300 -0.242 0.000 1.081 175 V CB -1.114 30.717 31.823 0.015 0.000 0.686 175 V HN 0.447 nan 8.190 nan 0.000 0.468 176 L N 1.905 123.078 121.223 -0.083 0.000 2.027 176 L HA -0.120 4.206 4.340 -0.024 0.000 0.206 176 L C 3.082 180.009 176.870 0.095 0.000 1.074 176 L CA 1.984 56.842 54.840 0.030 0.000 0.745 176 L CB -0.747 41.189 42.059 -0.205 0.000 0.898 176 L HN 0.606 nan 8.230 nan 0.000 0.433 177 S N -0.829 114.849 115.700 -0.038 0.000 2.382 177 S HA -0.186 4.269 4.470 -0.024 0.000 0.228 177 S C 1.831 176.424 174.600 -0.011 0.000 1.027 177 S CA 0.986 59.185 58.200 -0.001 0.000 0.991 177 S CB -0.308 62.891 63.200 -0.002 0.000 0.823 177 S HN 0.360 nan 8.310 nan 0.000 0.469 178 E N 1.343 121.453 120.200 -0.150 0.000 2.051 178 E HA -0.134 4.201 4.350 -0.024 0.000 0.192 178 E C 2.157 178.735 176.600 -0.035 0.000 0.991 178 E CA 1.578 57.897 56.400 -0.136 0.000 0.799 178 E CB -0.528 29.014 29.700 -0.263 0.000 0.748 178 E HN 0.726 nan 8.360 nan 0.000 0.449 179 E N 0.023 120.226 120.200 0.005 0.000 2.110 179 E HA -0.128 4.208 4.350 -0.024 0.000 0.193 179 E C 1.472 178.011 176.600 -0.101 0.000 0.988 179 E CA 1.019 57.406 56.400 -0.022 0.000 0.804 179 E CB -0.255 29.465 29.700 0.034 0.000 0.745 179 E HN 0.171 nan 8.360 nan 0.000 0.458 180 F N 0.276 120.219 119.950 -0.010 0.000 2.749 180 F HA 0.181 4.694 4.527 -0.023 0.000 0.300 180 F C 0.359 176.151 175.800 -0.015 0.000 1.103 180 F CA 0.560 58.556 58.000 -0.007 0.000 1.342 180 F CB 0.076 39.076 39.000 -0.001 0.000 1.098 180 F HN -0.053 nan 8.300 nan 0.000 0.586 181 D N 0.815 121.288 120.400 0.122 0.000 2.697 181 D HA -0.163 4.463 4.640 -0.024 0.000 0.238 181 D C -0.425 175.924 176.300 0.082 0.000 1.152 181 D CA 0.701 54.743 54.000 0.070 0.000 0.666 181 D CB -0.793 40.029 40.800 0.037 0.000 1.037 181 D HN 0.315 nan 8.370 nan 0.000 0.423 182 A N 0.851 123.724 122.820 0.089 0.000 2.413 182 A HA 0.796 5.101 4.320 -0.024 0.000 0.307 182 A C -2.619 174.990 177.584 0.042 0.000 1.087 182 A CA -1.528 50.546 52.037 0.061 0.000 0.750 182 A CB 1.460 20.494 19.000 0.055 0.000 1.296 182 A HN 0.142 nan 8.150 nan 0.000 0.423 183 P HA 0.046 nan 4.420 nan 0.000 0.265 183 P C 0.947 178.266 177.300 0.031 0.000 1.193 183 P CA -0.004 63.117 63.100 0.034 0.000 0.765 183 P CB 0.785 32.499 31.700 0.024 0.000 0.823 184 V N 3.376 123.320 119.914 0.050 0.000 2.913 184 V HA -0.211 3.895 4.120 -0.024 0.000 0.260 184 V C 1.573 177.685 176.094 0.031 0.000 1.098 184 V CA 1.887 64.218 62.300 0.051 0.000 1.121 184 V CB -0.746 31.141 31.823 0.106 0.000 0.714 184 V HN 0.533 nan 8.190 nan 0.000 0.487 185 Q N -0.407 119.409 119.800 0.026 0.000 2.444 185 Q HA 0.018 4.343 4.340 -0.024 0.000 0.206 185 Q C 0.891 176.894 176.000 0.004 0.000 0.948 185 Q CA 0.468 56.281 55.803 0.017 0.000 0.946 185 Q CB 0.010 28.757 28.738 0.016 0.000 1.027 185 Q HN 0.589 nan 8.270 nan 0.000 0.513 186 N N -0.499 118.198 118.700 -0.004 0.000 2.236 186 N HA 0.064 4.790 4.740 -0.024 0.000 0.196 186 N C -0.762 174.719 175.510 -0.047 0.000 1.114 186 N CA 0.159 53.198 53.050 -0.019 0.000 0.859 186 N CB 1.124 39.602 38.487 -0.015 0.000 0.982 186 N HN -0.103 nan 8.380 nan 0.000 0.493 187 V N 0.959 120.845 119.914 -0.048 0.000 2.370 187 V HA 0.291 4.397 4.120 -0.024 0.000 0.283 187 V C 0.011 176.060 176.094 -0.075 0.000 1.023 187 V CA -0.851 61.394 62.300 -0.093 0.000 0.857 187 V CB 1.934 33.698 31.823 -0.099 0.000 0.985 187 V HN 0.075 nan 8.190 nan 0.000 0.443 188 E N 3.450 123.594 120.200 -0.093 0.000 2.155 188 E HA 0.698 5.034 4.350 -0.024 0.000 0.264 188 E C -0.292 176.266 176.600 -0.071 0.000 0.886 188 E CA -0.396 55.974 56.400 -0.049 0.000 0.752 188 E CB 1.712 31.393 29.700 -0.032 0.000 1.133 188 E HN 0.862 nan 8.360 nan 0.000 0.414 189 G N 2.153 110.938 108.800 -0.025 0.000 2.733 189 G HA2 0.532 4.478 3.960 -0.024 0.000 0.297 189 G HA3 0.532 4.478 3.960 -0.024 0.000 0.297 189 G C -1.110 173.965 174.900 0.290 0.000 1.422 189 G CA -0.369 44.749 45.100 0.029 0.000 0.942 189 G HN 0.384 nan 8.290 nan 0.000 0.510 190 T N 1.116 115.936 114.554 0.444 0.000 2.903 190 T HA 0.587 4.923 4.350 -0.024 0.000 0.299 190 T C -0.887 173.899 174.700 0.143 0.000 1.093 190 T CA -0.473 61.831 62.100 0.340 0.000 1.002 190 T CB 1.555 70.688 68.868 0.442 0.000 1.127 190 T HN 0.355 nan 8.240 nan 0.000 0.488 191 I N 3.286 123.848 120.570 -0.013 0.000 2.389 191 I HA 0.488 4.643 4.170 -0.024 0.000 0.288 191 I C -0.259 175.776 176.117 -0.137 0.000 0.999 191 I CA -0.585 60.594 61.300 -0.202 0.000 1.129 191 I CB 1.309 39.170 38.000 -0.233 0.000 1.288 191 I HN 0.483 nan 8.210 nan 0.000 0.444 192 L N 4.043 125.171 121.223 -0.158 0.000 2.341 192 L HA 0.897 5.222 4.340 -0.024 0.000 0.267 192 L C 1.007 177.794 176.870 -0.139 0.000 1.022 192 L CA -0.511 54.240 54.840 -0.149 0.000 0.844 192 L CB 1.481 43.426 42.059 -0.189 0.000 1.436 192 L HN 0.788 nan 8.230 nan 0.000 0.483 193 G N 0.443 109.213 108.800 -0.050 0.000 2.498 193 G HA2 -0.247 3.699 3.960 -0.024 0.000 0.245 193 G HA3 -0.247 3.699 3.960 -0.024 0.000 0.245 193 G C -0.327 174.553 174.900 -0.033 0.000 1.204 193 G CA 0.005 45.019 45.100 -0.142 0.000 0.933 193 G HN 0.733 nan 8.290 nan 0.000 0.574 194 E N 0.191 120.311 120.200 -0.133 0.000 2.373 194 E HA 0.302 4.638 4.350 -0.024 0.000 0.267 194 E C 0.089 176.688 176.600 -0.001 0.000 1.032 194 E CA -0.258 56.117 56.400 -0.041 0.000 0.889 194 E CB 0.335 29.980 29.700 -0.091 0.000 0.984 194 E HN 0.630 nan 8.360 nan 0.000 0.425 195 H N 3.178 122.211 119.070 -0.062 0.000 2.768 195 H HA 0.368 4.909 4.556 -0.024 0.000 0.219 195 H C -0.203 175.094 175.328 -0.052 0.000 1.898 195 H CA 0.636 56.642 56.048 -0.071 0.000 1.313 195 H CB -0.371 29.352 29.762 -0.065 0.000 1.701 195 H HN 0.581 nan 8.280 nan 0.000 0.534 196 G N 1.156 109.853 108.800 -0.172 0.000 2.474 196 G HA2 -0.091 3.855 3.960 -0.024 0.000 0.234 196 G HA3 -0.091 3.855 3.960 -0.024 0.000 0.234 196 G C 0.076 174.895 174.900 -0.134 0.000 1.204 196 G CA -0.025 44.964 45.100 -0.185 0.000 0.939 196 G HN 0.319 nan 8.290 nan 0.000 0.491 197 D N 0.103 120.439 120.400 -0.106 0.000 2.149 197 D HA 0.087 4.713 4.640 -0.024 0.000 0.198 197 D C 1.942 178.180 176.300 -0.104 0.000 0.990 197 D CA 1.876 55.821 54.000 -0.091 0.000 0.839 197 D CB -0.130 40.627 40.800 -0.072 0.000 0.948 197 D HN 0.633 nan 8.370 nan 0.000 0.460 198 A N 0.686 123.433 122.820 -0.121 0.000 3.019 198 A HA 0.186 4.491 4.320 -0.024 0.000 0.262 198 A C 0.235 177.702 177.584 -0.195 0.000 1.509 198 A CA -0.487 51.455 52.037 -0.159 0.000 1.159 198 A CB -0.893 18.000 19.000 -0.179 0.000 1.042 198 A HN 0.449 nan 8.150 nan 0.000 0.641 199 Q N -0.862 118.836 119.800 -0.170 0.000 2.382 199 Q HA 0.536 4.862 4.340 -0.024 0.000 0.229 199 Q C -0.821 175.045 176.000 -0.224 0.000 1.006 199 Q CA -0.536 55.156 55.803 -0.186 0.000 0.916 199 Q CB 1.146 29.783 28.738 -0.168 0.000 1.235 199 Q HN 0.086 nan 8.270 nan 0.000 0.512 200 V N 2.121 121.889 119.914 -0.244 0.000 2.383 200 V HA 0.281 4.387 4.120 -0.024 0.000 0.261 200 V C -2.257 173.674 176.094 -0.271 0.000 0.987 200 V CA -1.573 60.574 62.300 -0.255 0.000 0.853 200 V CB 0.796 32.460 31.823 -0.265 0.000 1.095 200 V HN 0.771 nan 8.190 nan 0.000 0.461 201 P HA 0.063 nan 4.420 nan 0.000 0.267 201 P C -0.046 176.990 177.300 -0.441 0.000 1.209 201 P CA 0.336 63.005 63.100 -0.719 0.000 0.763 201 P CB 1.645 32.696 31.700 -1.081 0.000 0.816 202 V N 5.490 125.248 119.914 -0.260 0.000 2.056 202 V HA 0.070 4.176 4.120 -0.024 0.000 0.267 202 V C 1.421 177.588 176.094 0.122 0.000 1.535 202 V CA 0.029 62.360 62.300 0.052 0.000 1.475 202 V CB -1.704 30.263 31.823 0.239 0.000 1.441 202 V HN 0.433 nan 8.190 nan 0.000 0.500 203 F N 1.772 121.838 119.950 0.193 0.000 2.250 203 F HA -0.218 4.295 4.527 -0.023 0.000 0.301 203 F C 2.682 178.639 175.800 0.261 0.000 1.077 203 F CA 1.654 59.751 58.000 0.162 0.000 1.348 203 F CB -0.244 38.751 39.000 -0.008 0.000 1.040 203 F HN 0.578 nan 8.300 nan 0.000 0.509 204 S N -0.249 115.684 115.700 0.390 0.000 2.469 204 S HA -0.144 4.311 4.470 -0.024 0.000 0.238 204 S C 1.322 176.029 174.600 0.178 0.000 0.998 204 S CA 0.924 59.290 58.200 0.278 0.000 0.957 204 S CB -0.355 62.980 63.200 0.225 0.000 0.764 204 S HN 0.470 nan 8.310 nan 0.000 0.514 205 K N 0.653 121.138 120.400 0.141 0.000 2.469 205 K HA 0.344 4.650 4.320 -0.024 0.000 0.204 205 K C -0.688 175.927 176.600 0.026 0.000 1.047 205 K CA -0.196 56.098 56.287 0.012 0.000 1.072 205 K CB 1.236 33.635 32.500 -0.168 0.000 0.863 205 K HN 0.148 nan 8.250 nan 0.000 0.530 206 V N 2.391 122.387 119.914 0.136 0.000 2.599 206 V HA 0.014 4.120 4.120 -0.024 0.000 0.300 206 V C 0.242 176.341 176.094 0.009 0.000 1.034 206 V CA 0.366 62.717 62.300 0.084 0.000 1.115 206 V CB 0.502 32.460 31.823 0.226 0.000 0.934 206 V HN 0.257 nan 8.190 nan 0.000 0.485 207 R N 3.561 124.012 120.500 -0.083 0.000 2.575 207 R HA 0.713 5.039 4.340 -0.024 0.000 0.293 207 R C -1.997 174.197 176.300 -0.176 0.000 0.983 207 R CA -0.502 55.531 56.100 -0.111 0.000 0.887 207 R CB 2.080 32.332 30.300 -0.079 0.000 1.184 207 R HN 0.499 nan 8.270 nan 0.000 0.445 208 V N 5.242 125.025 119.914 -0.219 0.000 2.482 208 V HA 0.242 4.347 4.120 -0.024 0.000 0.295 208 V C 0.040 176.057 176.094 -0.129 0.000 1.026 208 V CA -0.467 61.690 62.300 -0.239 0.000 0.856 208 V CB 1.602 33.138 31.823 -0.479 0.000 1.001 208 V HN 1.036 nan 8.190 nan 0.000 0.424 209 D N 2.174 122.527 120.400 -0.077 0.000 3.470 209 D HA -0.230 4.396 4.640 -0.024 0.000 0.192 209 D C 0.637 176.914 176.300 -0.038 0.000 1.671 209 D CA 2.846 56.822 54.000 -0.039 0.000 2.153 209 D CB -0.635 40.154 40.800 -0.019 0.000 1.338 209 D HN 1.368 nan 8.370 nan 0.000 0.415 210 T N -3.735 110.786 114.554 -0.055 0.000 3.074 210 T HA 0.044 4.379 4.350 -0.024 0.000 0.342 210 T C -2.013 172.646 174.700 -0.069 0.000 1.690 210 T CA -0.327 61.742 62.100 -0.051 0.000 0.973 210 T CB -0.027 68.818 68.868 -0.040 0.000 2.000 210 T HN -0.084 nan 8.240 nan 0.000 0.529 211 D N 3.470 123.840 120.400 -0.050 0.000 2.514 211 D HA 0.390 5.016 4.640 -0.024 0.000 0.267 211 D C -1.379 174.890 176.300 -0.051 0.000 1.165 211 D CA -0.788 53.188 54.000 -0.041 0.000 0.958 211 D CB 1.043 41.831 40.800 -0.020 0.000 0.992 211 D HN 0.589 nan 8.370 nan 0.000 0.506 220 F N 1.003 120.947 119.950 -0.009 0.000 2.518 220 F HA 0.321 4.834 4.527 -0.024 0.000 0.323 220 F C 0.916 176.614 175.800 -0.171 0.000 1.129 220 F CA -0.620 57.320 58.000 -0.099 0.000 0.920 220 F CB 1.861 40.728 39.000 -0.222 0.000 1.160 220 F HN 0.330 nan 8.300 nan 0.000 0.440 221 S N 1.222 116.924 115.700 0.004 0.000 2.624 221 S HA 0.416 4.872 4.470 -0.024 0.000 0.263 221 S C 1.346 175.874 174.600 -0.121 0.000 1.287 221 S CA -0.148 58.016 58.200 -0.059 0.000 0.990 221 S CB 1.272 64.442 63.200 -0.051 0.000 0.950 221 S HN 0.852 nan 8.310 nan 0.000 0.561 222 G N 0.328 109.047 108.800 -0.135 0.000 2.440 222 G HA2 -0.176 3.769 3.960 -0.024 0.000 0.218 222 G HA3 -0.176 3.769 3.960 -0.024 0.000 0.218 222 G C 0.974 175.796 174.900 -0.130 0.000 1.154 222 G CA 0.831 45.829 45.100 -0.169 0.000 0.767 222 G HN 0.796 nan 8.290 nan 0.000 0.552 223 D N 0.574 120.925 120.400 -0.082 0.000 2.144 223 D HA -0.052 4.574 4.640 -0.024 0.000 0.200 223 D C 2.408 178.677 176.300 -0.051 0.000 0.978 223 D CA 0.840 54.806 54.000 -0.056 0.000 0.833 223 D CB -0.074 40.703 40.800 -0.038 0.000 0.961 223 D HN 0.467 nan 8.370 nan 0.000 0.470 224 E N 0.825 120.997 120.200 -0.046 0.000 2.106 224 E HA -0.113 4.223 4.350 -0.024 0.000 0.192 224 E C 2.062 178.629 176.600 -0.054 0.000 0.984 224 E CA 0.714 57.119 56.400 0.009 0.000 0.806 224 E CB 0.150 29.914 29.700 0.106 0.000 0.750 224 E HN 0.234 nan 8.360 nan 0.000 0.458 225 K N 0.564 120.806 120.400 -0.263 0.000 2.001 225 K HA -0.163 4.143 4.320 -0.024 0.000 0.208 225 K C 2.567 179.077 176.600 -0.151 0.000 1.048 225 K CA 1.531 57.471 56.287 -0.578 0.000 0.932 225 K CB -0.293 31.655 32.500 -0.920 0.000 0.715 225 K HN 0.165 nan 8.250 nan 0.000 0.437 226 E N 1.730 121.872 120.200 -0.097 0.000 2.097 226 E HA -0.317 4.019 4.350 -0.024 0.000 0.196 226 E C 1.884 178.501 176.600 0.028 0.000 1.000 226 E CA 1.977 58.371 56.400 -0.009 0.000 0.804 226 E CB -0.763 28.927 29.700 -0.017 0.000 0.740 226 E HN 0.319 nan 8.360 nan 0.000 0.454 227 Q N -0.012 119.800 119.800 0.019 0.000 2.020 227 Q HA -0.009 4.317 4.340 -0.024 0.000 0.202 227 Q C 2.199 178.250 176.000 0.085 0.000 0.982 227 Q CA 1.786 57.614 55.803 0.042 0.000 0.838 227 Q CB -0.466 28.289 28.738 0.029 0.000 0.899 227 Q HN 0.621 nan 8.270 nan 0.000 0.423 228 L N -0.321 120.978 121.223 0.127 0.000 2.079 228 L HA -0.169 4.157 4.340 -0.024 0.000 0.210 228 L C 2.265 179.278 176.870 0.238 0.000 1.081 228 L CA 0.967 55.938 54.840 0.218 0.000 0.752 228 L CB -0.389 41.879 42.059 0.349 0.000 0.896 228 L HN 0.299 nan 8.230 nan 0.000 0.433 229 L N -0.994 120.368 121.223 0.232 0.000 2.291 229 L HA -0.055 4.270 4.340 -0.024 0.000 0.214 229 L C 2.549 179.486 176.870 0.112 0.000 1.120 229 L CA 0.808 55.754 54.840 0.177 0.000 0.799 229 L CB -0.952 41.208 42.059 0.167 0.000 0.925 229 L HN 0.295 nan 8.230 nan 0.000 0.446 230 G N -0.003 108.856 108.800 0.098 0.000 2.414 230 G HA2 -0.221 3.724 3.960 -0.024 0.000 0.215 230 G HA3 -0.221 3.724 3.960 -0.024 0.000 0.215 230 G C 1.104 176.051 174.900 0.078 0.000 1.188 230 G CA 0.577 45.718 45.100 0.070 0.000 0.783 230 G HN 0.263 nan 8.290 nan 0.000 0.537 231 D N 0.358 120.813 120.400 0.092 0.000 2.123 231 D HA -0.129 4.497 4.640 -0.024 0.000 0.196 231 D C 2.389 178.760 176.300 0.118 0.000 0.992 231 D CA 0.825 54.882 54.000 0.095 0.000 0.833 231 D CB -0.394 40.460 40.800 0.091 0.000 0.954 231 D HN 0.256 nan 8.370 nan 0.000 0.455 232 L N 0.976 122.282 121.223 0.138 0.000 2.046 232 L HA -0.192 4.134 4.340 -0.024 0.000 0.208 232 L C 2.210 179.145 176.870 0.108 0.000 1.077 232 L CA 1.796 56.726 54.840 0.150 0.000 0.747 232 L CB -0.995 41.158 42.059 0.156 0.000 0.896 232 L HN -0.109 nan 8.230 nan 0.000 0.432 233 Q N 0.201 120.048 119.800 0.079 0.000 2.050 233 Q HA -0.266 4.059 4.340 -0.024 0.000 0.202 233 Q C 2.278 178.313 176.000 0.058 0.000 0.980 233 Q CA 2.353 58.188 55.803 0.052 0.000 0.840 233 Q CB -0.476 28.285 28.738 0.038 0.000 0.898 233 Q HN 0.698 nan 8.270 nan 0.000 0.424 234 E N -0.809 119.432 120.200 0.068 0.000 2.058 234 E HA -0.208 4.127 4.350 -0.024 0.000 0.194 234 E C 1.929 178.581 176.600 0.086 0.000 0.997 234 E CA 1.383 57.824 56.400 0.069 0.000 0.801 234 E CB -0.403 29.339 29.700 0.070 0.000 0.746 234 E HN 0.388 nan 8.360 nan 0.000 0.450 235 S N -0.590 115.183 115.700 0.121 0.000 2.382 235 S HA -0.126 4.330 4.470 -0.024 0.000 0.228 235 S C 1.937 176.605 174.600 0.113 0.000 1.027 235 S CA 1.154 59.446 58.200 0.154 0.000 0.991 235 S CB -0.280 63.072 63.200 0.254 0.000 0.823 235 S HN 0.449 nan 8.310 nan 0.000 0.469 236 A N 1.805 124.683 122.820 0.098 0.000 1.877 236 A HA -0.018 4.288 4.320 -0.024 0.000 0.216 236 A C 2.227 179.839 177.584 0.046 0.000 1.186 236 A CA 1.602 53.680 52.037 0.070 0.000 0.620 236 A CB -0.574 18.457 19.000 0.050 0.000 0.822 236 A HN 0.535 nan 8.150 nan 0.000 0.443 237 M N 0.012 119.637 119.600 0.042 0.000 2.229 237 M HA -0.107 4.359 4.480 -0.024 0.000 0.264 237 M C 1.290 177.609 176.300 0.031 0.000 1.063 237 M CA 1.124 56.441 55.300 0.028 0.000 1.114 237 M CB -1.446 31.169 32.600 0.026 0.000 1.387 237 M HN 0.346 nan 8.290 nan 0.000 0.420 238 D N 0.210 120.637 120.400 0.046 0.000 2.158 238 D HA -0.121 4.505 4.640 -0.024 0.000 0.197 238 D C 2.191 178.508 176.300 0.029 0.000 0.995 238 D CA 1.173 55.199 54.000 0.044 0.000 0.846 238 D CB -0.026 40.811 40.800 0.061 0.000 0.941 238 D HN 0.192 nan 8.370 nan 0.000 0.456 239 V N 0.745 120.675 119.914 0.028 0.000 2.379 239 V HA -0.110 3.996 4.120 -0.024 0.000 0.243 239 V C 2.497 178.587 176.094 -0.007 0.000 1.035 239 V CA 0.770 63.075 62.300 0.008 0.000 1.035 239 V CB -0.177 31.653 31.823 0.012 0.000 0.673 239 V HN 0.143 nan 8.190 nan 0.000 0.457 240 I N 0.086 120.657 120.570 0.001 0.000 2.252 240 I HA -0.186 3.969 4.170 -0.024 0.000 0.245 240 I C 2.443 178.554 176.117 -0.009 0.000 1.102 240 I CA 1.679 62.975 61.300 -0.007 0.000 1.385 240 I CB -0.249 37.749 38.000 -0.003 0.000 1.064 240 I HN 0.412 nan 8.210 nan 0.000 0.414 241 E N 0.368 120.567 120.200 -0.001 0.000 2.132 241 E HA 0.006 4.342 4.350 -0.024 0.000 0.193 241 E C 2.298 178.898 176.600 0.000 0.000 0.951 241 E CA 0.259 56.658 56.400 -0.001 0.000 0.843 241 E CB 0.048 29.750 29.700 0.004 0.000 0.807 241 E HN 0.382 nan 8.360 nan 0.000 0.467 242 R N 1.354 121.858 120.500 0.006 0.000 2.062 242 R HA -0.017 4.309 4.340 -0.024 0.000 0.226 242 R C 2.378 178.680 176.300 0.003 0.000 1.125 242 R CA 1.234 57.339 56.100 0.008 0.000 0.966 242 R CB -0.092 30.219 30.300 0.018 0.000 0.861 242 R HN -0.041 nan 8.270 nan 0.000 0.433 243 K N -0.405 119.992 120.400 -0.004 0.000 2.137 243 K HA -0.034 4.271 4.320 -0.024 0.000 0.202 243 K C 0.866 177.447 176.600 -0.032 0.000 1.052 243 K CA 1.369 57.646 56.287 -0.017 0.000 0.961 243 K CB 0.307 32.788 32.500 -0.031 0.000 0.741 243 K HN 0.288 nan 8.250 nan 0.000 0.452 244 G N -0.212 108.569 108.800 -0.031 0.000 2.157 244 G HA2 -0.163 3.782 3.960 -0.024 0.000 0.239 244 G HA3 -0.163 3.782 3.960 -0.024 0.000 0.239 244 G C -0.062 174.808 174.900 -0.050 0.000 0.982 244 G CA 0.106 45.186 45.100 -0.034 0.000 0.650 244 G HN 0.780 nan 8.290 nan 0.000 0.527 245 A N -1.052 121.725 122.820 -0.072 0.000 2.547 245 A HA 0.742 5.047 4.320 -0.024 0.000 0.300 245 A C -0.281 177.227 177.584 -0.128 0.000 1.061 245 A CA 0.788 52.768 52.037 -0.095 0.000 0.808 245 A CB 0.754 19.681 19.000 -0.120 0.000 1.304 245 A HN 1.587 nan 8.150 nan 0.000 0.393 246 T N 0.749 115.247 114.554 -0.093 0.000 2.814 246 T HA 0.445 4.781 4.350 -0.024 0.000 0.297 246 T C 0.610 175.211 174.700 -0.165 0.000 0.956 246 T CA 1.040 63.087 62.100 -0.087 0.000 1.123 246 T CB 0.498 69.366 68.868 0.000 0.000 0.902 246 T HN 0.789 nan 8.240 nan 0.000 0.528 247 E N 2.547 122.579 120.200 -0.279 0.000 3.701 247 E HA 0.135 4.471 4.350 -0.024 0.000 0.206 247 E C 1.170 177.629 176.600 -0.234 0.000 1.229 247 E CA -0.246 55.901 56.400 -0.421 0.000 1.573 247 E CB -0.116 29.061 29.700 -0.872 0.000 1.449 247 E HN 0.825 nan 8.360 nan 0.000 0.618 248 W N 1.244 122.559 121.300 0.025 0.000 2.381 248 W HA 0.055 4.701 4.660 -0.024 0.000 0.301 248 W C 2.096 178.638 176.519 0.039 0.000 1.205 248 W CA 0.447 57.809 57.345 0.030 0.000 1.285 248 W CB -0.405 29.068 29.460 0.022 0.000 1.133 248 W HN 0.277 nan 8.180 nan 0.000 0.521 249 G N 2.024 110.969 108.800 0.241 0.000 2.514 249 G HA2 -0.273 3.673 3.960 -0.024 0.000 0.217 249 G HA3 -0.273 3.673 3.960 -0.024 0.000 0.217 249 G C -0.420 174.604 174.900 0.207 0.000 1.198 249 G CA 1.561 46.783 45.100 0.203 0.000 0.780 249 G HN 0.128 nan 8.290 nan 0.000 0.565 250 P HA -0.001 nan 4.420 nan 0.000 0.217 250 P C 2.084 179.288 177.300 -0.161 0.000 1.151 250 P CA 1.897 65.025 63.100 0.047 0.000 0.828 250 P CB -0.174 31.534 31.700 0.012 0.000 0.788 251 A N 0.562 123.362 122.820 -0.034 0.000 1.883 251 A HA -0.222 4.084 4.320 -0.024 0.000 0.217 251 A C 2.535 180.120 177.584 0.002 0.000 1.186 251 A CA 2.249 54.276 52.037 -0.017 0.000 0.624 251 A CB -1.183 17.892 19.000 0.125 0.000 0.822 251 A HN 0.044 nan 8.150 nan 0.000 0.444 252 R N -0.192 120.359 120.500 0.085 0.000 2.073 252 R HA 0.000 4.326 4.340 -0.024 0.000 0.229 252 R C 2.212 178.577 176.300 0.108 0.000 1.120 252 R CA 1.843 57.993 56.100 0.084 0.000 0.967 252 R CB -1.377 28.986 30.300 0.106 0.000 0.862 252 R HN 0.389 nan 8.270 nan 0.000 0.436 253 G N -0.272 108.628 108.800 0.165 0.000 2.440 253 G HA2 -0.211 3.735 3.960 -0.024 0.000 0.218 253 G HA3 -0.211 3.735 3.960 -0.024 0.000 0.218 253 G C 1.460 176.460 174.900 0.168 0.000 1.154 253 G CA 1.065 46.356 45.100 0.317 0.000 0.767 253 G HN 0.231 nan 8.290 nan 0.000 0.552 254 V N 1.716 121.473 119.914 -0.262 0.000 2.252 254 V HA -0.213 3.892 4.120 -0.024 0.000 0.249 254 V C 3.366 179.420 176.094 -0.068 0.000 1.056 254 V CA 2.238 64.343 62.300 -0.326 0.000 1.022 254 V CB -1.049 30.493 31.823 -0.468 0.000 0.641 254 V HN 0.489 nan 8.190 nan 0.000 0.445 255 A N -1.197 121.602 122.820 -0.035 0.000 1.940 255 A HA -0.319 3.987 4.320 -0.024 0.000 0.219 255 A C 2.148 179.776 177.584 0.074 0.000 1.176 255 A CA 2.250 54.287 52.037 0.001 0.000 0.631 255 A CB -1.006 17.982 19.000 -0.020 0.000 0.814 255 A HN 0.799 nan 8.150 nan 0.000 0.446 256 H N -0.986 118.084 119.070 -0.000 0.000 2.319 256 H HA -0.134 4.409 4.556 -0.022 0.000 0.299 256 H C 2.118 177.462 175.328 0.027 0.000 1.092 256 H CA 1.828 57.889 56.048 0.022 0.000 1.302 256 H CB -0.121 29.680 29.762 0.064 0.000 1.373 256 H HN 0.473 nan 8.280 nan 0.000 0.497 257 M N -0.147 119.493 119.600 0.068 0.000 2.175 257 M HA -0.145 4.321 4.480 -0.024 0.000 0.264 257 M C 2.460 178.770 176.300 0.017 0.000 1.063 257 M CA 0.882 56.174 55.300 -0.013 0.000 1.119 257 M CB 0.182 32.807 32.600 0.042 0.000 1.377 257 M HN 0.162 nan 8.290 nan 0.000 0.415 258 V N 0.289 120.217 119.914 0.024 0.000 2.427 258 V HA -0.248 3.857 4.120 -0.024 0.000 0.248 258 V C 2.183 178.273 176.094 -0.007 0.000 1.051 258 V CA 1.973 64.280 62.300 0.011 0.000 1.048 258 V CB -0.679 31.144 31.823 0.001 0.000 0.666 258 V HN 0.509 nan 8.190 nan 0.000 0.456 259 E N 0.258 120.448 120.200 -0.017 0.000 2.077 259 E HA -0.207 4.128 4.350 -0.024 0.000 0.193 259 E C 2.254 178.842 176.600 -0.021 0.000 0.989 259 E CA 1.248 57.588 56.400 -0.100 0.000 0.800 259 E CB -0.233 29.409 29.700 -0.096 0.000 0.746 259 E HN 0.565 nan 8.360 nan 0.000 0.452 260 A N 0.695 123.546 122.820 0.052 0.000 1.978 260 A HA -0.172 4.133 4.320 -0.024 0.000 0.220 260 A C 2.064 179.684 177.584 0.060 0.000 1.170 260 A CA 1.306 53.383 52.037 0.067 0.000 0.636 260 A CB -0.495 18.519 19.000 0.023 0.000 0.810 260 A HN 0.315 nan 8.150 nan 0.000 0.448 261 I N -0.806 119.789 120.570 0.042 0.000 2.235 261 I HA -0.157 3.999 4.170 -0.024 0.000 0.241 261 I C 2.307 178.469 176.117 0.074 0.000 1.085 261 I CA 0.818 62.146 61.300 0.047 0.000 1.378 261 I CB -0.343 37.678 38.000 0.035 0.000 1.076 261 I HN 0.229 nan 8.210 nan 0.000 0.415 262 L N -0.060 121.208 121.223 0.075 0.000 2.083 262 L HA -0.219 4.106 4.340 -0.024 0.000 0.209 262 L C 2.118 179.144 176.870 0.262 0.000 1.083 262 L CA 1.524 56.443 54.840 0.130 0.000 0.752 262 L CB -0.689 41.430 42.059 0.100 0.000 0.899 262 L HN 0.392 nan 8.230 nan 0.000 0.433 263 H N -1.412 117.678 119.070 0.033 0.000 2.539 263 H HA -0.033 4.508 4.556 -0.024 0.000 0.269 263 H C 0.018 175.363 175.328 0.029 0.000 0.980 263 H CA -0.255 55.811 56.048 0.031 0.000 1.152 263 H CB 0.397 30.180 29.762 0.035 0.000 1.407 263 H HN 0.187 nan 8.280 nan 0.000 0.564 264 D N 1.215 121.699 120.400 0.140 0.000 2.697 264 D HA -0.165 4.461 4.640 -0.024 0.000 0.238 264 D C 1.516 177.861 176.300 0.076 0.000 1.152 264 D CA 0.973 55.021 54.000 0.080 0.000 0.666 264 D CB -0.886 39.947 40.800 0.054 0.000 1.037 264 D HN 0.570 nan 8.370 nan 0.000 0.423 265 T N -2.840 111.769 114.554 0.092 0.000 2.985 265 T HA 0.217 4.553 4.350 -0.024 0.000 0.266 265 T C 2.029 176.767 174.700 0.063 0.000 1.076 265 T CA 1.185 63.336 62.100 0.085 0.000 1.135 265 T CB -0.005 68.928 68.868 0.108 0.000 0.890 265 T HN 1.187 nan 8.240 nan 0.000 0.480 266 G N 1.326 110.157 108.800 0.051 0.000 2.162 266 G HA2 -0.264 3.682 3.960 -0.024 0.000 0.260 266 G HA3 -0.264 3.682 3.960 -0.024 0.000 0.260 266 G C -0.163 174.766 174.900 0.047 0.000 0.976 266 G CA 0.286 45.411 45.100 0.041 0.000 0.655 266 G HN 0.719 nan 8.290 nan 0.000 0.533 267 E N -0.524 119.711 120.200 0.057 0.000 2.436 267 E HA 0.354 4.690 4.350 -0.024 0.000 0.262 267 E C 0.214 176.843 176.600 0.048 0.000 1.063 267 E CA 0.020 56.461 56.400 0.068 0.000 0.944 267 E CB 1.231 30.984 29.700 0.088 0.000 0.950 267 E HN 0.115 nan 8.360 nan 0.000 0.444 268 V N 4.483 124.442 119.914 0.075 0.000 2.347 268 V HA 0.330 4.435 4.120 -0.024 0.000 0.280 268 V C -0.094 176.037 176.094 0.061 0.000 1.021 268 V CA -0.282 62.062 62.300 0.074 0.000 0.847 268 V CB 0.404 32.318 31.823 0.151 0.000 0.990 268 V HN 0.446 nan 8.190 nan 0.000 0.444 269 L N 6.887 128.100 121.223 -0.017 0.000 2.327 269 L HA 0.648 4.973 4.340 -0.024 0.000 0.258 269 L C -2.518 174.291 176.870 -0.103 0.000 1.024 269 L CA -1.993 52.818 54.840 -0.047 0.000 0.825 269 L CB 3.384 45.369 42.059 -0.124 0.000 1.386 269 L HN 0.385 nan 8.230 nan 0.000 0.417 270 P HA 0.412 nan 4.420 nan 0.000 0.279 270 P C -1.456 175.732 177.300 -0.186 0.000 1.239 270 P CA -0.168 62.826 63.100 -0.175 0.000 0.789 270 P CB 1.803 33.409 31.700 -0.157 0.000 0.933 271 A N 1.710 124.420 122.820 -0.185 0.000 2.605 271 A HA 0.490 4.795 4.320 -0.024 0.000 0.294 271 A C -0.717 176.768 177.584 -0.165 0.000 1.062 271 A CA -0.598 51.334 52.037 -0.175 0.000 0.682 271 A CB 1.020 19.944 19.000 -0.127 0.000 1.278 271 A HN 0.399 nan 8.150 nan 0.000 0.410 272 S N 0.514 116.126 115.700 -0.146 0.000 2.465 272 S HA 0.615 5.071 4.470 -0.024 0.000 0.279 272 S C -0.446 174.057 174.600 -0.160 0.000 1.201 272 S CA -0.210 57.906 58.200 -0.140 0.000 1.053 272 S CB -0.089 63.063 63.200 -0.081 0.000 0.953 272 S HN 1.119 nan 8.310 nan 0.000 0.488 273 V N 4.253 124.028 119.914 -0.232 0.000 3.130 273 V HA 0.498 4.604 4.120 -0.024 0.000 0.310 273 V C -0.448 175.451 176.094 -0.325 0.000 1.158 273 V CA -1.192 60.956 62.300 -0.253 0.000 1.029 273 V CB 2.341 34.024 31.823 -0.233 0.000 1.057 273 V HN 0.811 nan 8.190 nan 0.000 0.436 274 K N 2.300 122.463 120.400 -0.394 0.000 2.379 274 K HA 0.408 4.713 4.320 -0.024 0.000 0.284 274 K C -0.982 175.410 176.600 -0.346 0.000 1.044 274 K CA 0.350 56.380 56.287 -0.428 0.000 0.974 274 K CB -0.028 32.021 32.500 -0.751 0.000 0.962 274 K HN 0.523 nan 8.250 nan 0.000 0.474 275 L N 4.190 125.248 121.223 -0.275 0.000 2.325 275 L HA 0.379 4.705 4.340 -0.024 0.000 0.279 275 L C 0.251 177.053 176.870 -0.114 0.000 1.054 275 L CA -0.308 54.413 54.840 -0.199 0.000 0.804 275 L CB 1.419 43.357 42.059 -0.201 0.000 1.200 275 L HN 0.719 nan 8.230 nan 0.000 0.436 276 E N 1.846 121.995 120.200 -0.085 0.000 4.044 276 E HA 0.285 4.621 4.350 -0.024 0.000 0.216 276 E C 0.583 177.165 176.600 -0.030 0.000 1.104 276 E CA 0.134 56.505 56.400 -0.048 0.000 1.383 276 E CB 1.071 30.737 29.700 -0.058 0.000 1.195 276 E HN 1.006 nan 8.360 nan 0.000 0.442 277 G N 1.176 109.973 108.800 -0.005 0.000 2.253 277 G HA2 -0.232 3.714 3.960 -0.024 0.000 0.209 277 G HA3 -0.232 3.714 3.960 -0.024 0.000 0.209 277 G C 0.165 175.051 174.900 -0.024 0.000 0.997 277 G CA -0.582 44.513 45.100 -0.009 0.000 0.640 277 G HN 0.282 nan 8.290 nan 0.000 0.496 278 E N -0.387 119.794 120.200 -0.032 0.000 2.413 278 E HA 0.521 4.856 4.350 -0.024 0.000 0.263 278 E C 0.857 177.507 176.600 0.084 0.000 1.015 278 E CA 0.086 56.433 56.400 -0.088 0.000 0.916 278 E CB -0.208 29.423 29.700 -0.115 0.000 0.947 278 E HN 0.487 nan 8.360 nan 0.000 0.440 279 F N 0.416 120.347 119.950 -0.032 0.000 3.021 279 F HA -0.281 4.237 4.527 -0.016 0.000 0.294 279 F C 1.072 176.726 175.800 -0.244 0.000 0.761 279 F CA 1.019 59.000 58.000 -0.031 0.000 1.102 279 F CB -1.749 37.334 39.000 0.138 0.000 1.380 279 F HN 0.846 nan 8.300 nan 0.000 0.387 283 E N -0.318 120.000 120.200 0.197 0.000 2.433 283 E HA 0.356 4.692 4.350 -0.024 0.000 0.264 283 E C -0.851 175.799 176.600 0.084 0.000 0.960 283 E CA -0.947 55.509 56.400 0.093 0.000 0.866 283 E CB 1.788 31.521 29.700 0.055 0.000 1.615 283 E HN 0.363 nan 8.360 nan 0.000 0.442 284 D N -0.551 119.876 120.400 0.046 0.000 2.733 284 D HA -0.190 4.436 4.640 -0.024 0.000 0.232 284 D C -1.125 175.204 176.300 0.048 0.000 1.161 284 D CA 2.050 56.078 54.000 0.047 0.000 0.653 284 D CB -0.810 40.031 40.800 0.069 0.000 1.052 284 D HN 0.602 nan 8.370 nan 0.000 0.424 285 T N -1.942 112.624 114.554 0.020 0.000 2.739 285 T HA 0.795 5.131 4.350 -0.024 0.000 0.303 285 T C -2.091 172.572 174.700 -0.061 0.000 1.389 285 T CA 0.054 62.179 62.100 0.041 0.000 1.001 285 T CB 1.399 70.359 68.868 0.154 0.000 1.436 285 T HN 0.701 nan 8.240 nan 0.000 0.500 286 A N 2.055 124.856 122.820 -0.032 0.000 2.513 286 A HA 0.823 5.129 4.320 -0.024 0.000 0.296 286 A C -1.379 176.168 177.584 -0.062 0.000 1.052 286 A CA -0.664 51.252 52.037 -0.201 0.000 0.714 286 A CB 0.501 19.395 19.000 -0.177 0.000 1.279 286 A HN 1.372 nan 8.150 nan 0.000 0.397 287 F N -0.124 119.763 119.950 -0.106 0.000 3.122 287 F HA 0.762 5.278 4.527 -0.019 0.000 0.325 287 F C 0.372 176.087 175.800 -0.142 0.000 1.162 287 F CA -0.727 57.202 58.000 -0.117 0.000 0.876 287 F CB 0.487 39.404 39.000 -0.137 0.000 1.429 287 F HN 0.910 nan 8.300 nan 0.000 0.484 288 G N 1.008 109.888 108.800 0.134 0.000 2.299 288 G HA2 0.509 4.455 3.960 -0.024 0.000 0.256 288 G HA3 0.509 4.455 3.960 -0.024 0.000 0.256 288 G C -0.849 174.000 174.900 -0.083 0.000 1.259 288 G CA 0.188 45.267 45.100 -0.035 0.000 0.943 288 G HN 1.364 nan 8.290 nan 0.000 0.479 289 V N 0.822 120.620 119.914 -0.195 0.000 3.007 289 V HA 0.713 4.819 4.120 -0.024 0.000 0.311 289 V C -2.795 173.141 176.094 -0.264 0.000 1.120 289 V CA -3.099 59.076 62.300 -0.208 0.000 0.980 289 V CB 2.393 34.155 31.823 -0.103 0.000 1.033 289 V HN 0.469 nan 8.190 nan 0.000 0.429 290 P HA 0.389 nan 4.420 nan 0.000 0.271 290 P C -0.575 176.583 177.300 -0.237 0.000 1.226 290 P CA 0.040 62.854 63.100 -0.476 0.000 0.765 290 P CB 0.967 32.045 31.700 -1.037 0.000 0.835 291 V N 1.635 121.455 119.914 -0.157 0.000 2.735 291 V HA 0.581 4.687 4.120 -0.024 0.000 0.310 291 V C -0.293 175.768 176.094 -0.056 0.000 1.061 291 V CA -1.252 60.987 62.300 -0.102 0.000 0.913 291 V CB 2.287 34.047 31.823 -0.105 0.000 1.005 291 V HN 0.349 nan 8.190 nan 0.000 0.428 292 R N 3.345 123.825 120.500 -0.033 0.000 2.340 292 R HA 0.650 4.975 4.340 -0.024 0.000 0.300 292 R C -1.130 175.159 176.300 -0.018 0.000 1.069 292 R CA -0.527 55.569 56.100 -0.007 0.000 0.984 292 R CB 0.898 31.202 30.300 0.006 0.000 1.003 292 R HN 0.884 nan 8.270 nan 0.000 0.459 293 L N 3.215 124.432 121.223 -0.010 0.000 2.331 293 L HA 0.717 5.042 4.340 -0.024 0.000 0.275 293 L C 0.649 177.525 176.870 0.011 0.000 1.022 293 L CA -0.447 54.388 54.840 -0.009 0.000 0.812 293 L CB 2.054 44.102 42.059 -0.018 0.000 1.257 293 L HN 0.936 nan 8.230 nan 0.000 0.435 294 G N -0.361 108.448 108.800 0.014 0.000 2.427 294 G HA2 0.163 4.109 3.960 -0.024 0.000 0.306 294 G HA3 0.163 4.109 3.960 -0.024 0.000 0.306 294 G C 0.096 175.013 174.900 0.028 0.000 1.280 294 G CA 0.098 45.214 45.100 0.028 0.000 0.837 294 G HN 0.427 nan 8.290 nan 0.000 0.482 295 S N 0.368 116.088 115.700 0.033 0.000 2.392 295 S HA -0.165 4.291 4.470 -0.024 0.000 0.232 295 S C 1.788 176.401 174.600 0.023 0.000 1.041 295 S CA 1.658 59.878 58.200 0.033 0.000 1.026 295 S CB -0.188 63.030 63.200 0.030 0.000 0.845 295 S HN 0.533 nan 8.310 nan 0.000 0.465 296 N N 0.718 119.425 118.700 0.011 0.000 2.412 296 N HA 0.188 4.913 4.740 -0.024 0.000 0.184 296 N C 1.324 176.829 175.510 -0.009 0.000 1.101 296 N CA 0.863 53.913 53.050 0.000 0.000 0.881 296 N CB 0.481 38.964 38.487 -0.007 0.000 0.969 296 N HN 0.541 nan 8.380 nan 0.000 0.459 297 G N 0.296 109.094 108.800 -0.004 0.000 3.138 297 G HA2 -0.270 3.676 3.960 -0.024 0.000 0.247 297 G HA3 -0.270 3.676 3.960 -0.024 0.000 0.247 297 G C -0.597 174.288 174.900 -0.025 0.000 1.642 297 G CA -0.184 44.908 45.100 -0.013 0.000 1.087 297 G HN 0.057 nan 8.290 nan 0.000 0.558 298 V N 3.547 123.436 119.914 -0.043 0.000 2.368 298 V HA 0.455 4.561 4.120 -0.024 0.000 0.266 298 V C 0.569 176.635 176.094 -0.046 0.000 1.045 298 V CA -0.426 61.842 62.300 -0.054 0.000 0.899 298 V CB 1.141 32.915 31.823 -0.081 0.000 1.006 298 V HN 0.543 nan 8.190 nan 0.000 0.470 302 I N 1.805 122.320 120.570 -0.092 0.000 2.331 302 I HA 0.290 4.446 4.170 -0.024 0.000 0.292 302 I C -0.474 175.570 176.117 -0.123 0.000 0.998 302 I CA -1.261 59.972 61.300 -0.112 0.000 1.267 302 I CB 1.694 39.618 38.000 -0.128 0.000 1.386 302 I HN 0.324 nan 8.210 nan 0.000 0.476 303 V N 6.350 126.194 119.914 -0.117 0.000 2.333 303 V HA 0.152 4.258 4.120 -0.024 0.000 0.274 303 V C 0.285 176.289 176.094 -0.151 0.000 1.028 303 V CA -0.651 61.605 62.300 -0.073 0.000 0.851 303 V CB 0.740 32.589 31.823 0.044 0.000 1.000 303 V HN 0.687 nan 8.190 nan 0.000 0.456 304 E N 5.244 125.297 120.200 -0.244 0.000 1.802 304 E HA 0.082 4.417 4.350 -0.024 0.000 0.265 304 E C -0.587 176.024 176.600 0.019 0.000 1.168 304 E CA -0.388 55.683 56.400 -0.549 0.000 1.033 304 E CB 0.314 29.568 29.700 -0.743 0.000 1.095 304 E HN 0.577 nan 8.360 nan 0.000 0.436 305 W N 1.515 122.903 121.300 0.147 0.000 2.187 305 W HA -0.033 4.614 4.660 -0.022 0.000 0.348 305 W C 0.773 177.415 176.519 0.206 0.000 1.282 305 W CA -0.611 56.843 57.345 0.181 0.000 1.271 305 W CB -0.099 29.494 29.460 0.222 0.000 1.170 305 W HN 0.357 nan 8.180 nan 0.000 0.583 306 D N 2.338 122.940 120.400 0.337 0.000 2.380 306 D HA 0.345 4.971 4.640 -0.024 0.000 0.230 306 D C -0.443 176.002 176.300 0.241 0.000 1.154 306 D CA -0.081 54.059 54.000 0.235 0.000 0.859 306 D CB 0.118 40.997 40.800 0.132 0.000 1.045 306 D HN 0.139 nan 8.370 nan 0.000 0.495 307 L N 2.309 123.696 121.223 0.272 0.000 2.416 307 L HA 0.379 4.705 4.340 -0.024 0.000 0.262 307 L C 0.809 177.785 176.870 0.176 0.000 1.093 307 L CA -1.223 53.755 54.840 0.230 0.000 0.801 307 L CB 0.704 42.894 42.059 0.218 0.000 1.191 307 L HN 0.465 nan 8.230 nan 0.000 0.459 308 D N -1.258 119.250 120.400 0.180 0.000 2.383 308 D HA 0.010 4.635 4.640 -0.024 0.000 0.248 308 D C 0.328 176.725 176.300 0.162 0.000 1.170 308 D CA -0.433 53.669 54.000 0.171 0.000 0.977 308 D CB 0.632 41.551 40.800 0.199 0.000 1.120 308 D HN 0.394 nan 8.370 nan 0.000 0.481 309 D N -0.629 119.860 120.400 0.147 0.000 2.116 309 D HA -0.242 4.384 4.640 -0.024 0.000 0.193 309 D C 1.577 177.958 176.300 0.135 0.000 0.998 309 D CA 1.435 55.510 54.000 0.125 0.000 0.836 309 D CB -0.669 40.199 40.800 0.113 0.000 0.951 309 D HN 0.612 nan 8.370 nan 0.000 0.449 310 Y N 1.668 122.005 120.300 0.062 0.000 2.128 310 Y HA -0.214 4.323 4.550 -0.022 0.000 0.284 310 Y C 1.978 177.908 175.900 0.051 0.000 1.154 310 Y CA 1.900 60.033 58.100 0.055 0.000 1.149 310 Y CB -0.250 38.249 38.460 0.066 0.000 0.976 310 Y HN 0.008 nan 8.280 nan 0.000 0.505 311 E N -0.088 120.040 120.200 -0.120 0.000 2.107 311 E HA -0.209 4.127 4.350 -0.024 0.000 0.191 311 E C 2.174 178.684 176.600 -0.151 0.000 0.982 311 E CA 1.285 57.554 56.400 -0.218 0.000 0.809 311 E CB -0.185 29.534 29.700 0.032 0.000 0.756 311 E HN 0.659 nan 8.360 nan 0.000 0.459 312 Q N 0.651 120.432 119.800 -0.032 0.000 2.124 312 Q HA -0.178 4.148 4.340 -0.024 0.000 0.202 312 Q C 1.444 177.425 176.000 -0.032 0.000 0.977 312 Q CA 1.126 56.934 55.803 0.008 0.000 0.850 312 Q CB 0.009 28.790 28.738 0.073 0.000 0.901 312 Q HN 0.251 nan 8.270 nan 0.000 0.429 313 D N 0.608 120.966 120.400 -0.071 0.000 2.144 313 D HA -0.078 4.548 4.640 -0.024 0.000 0.200 313 D C 1.887 178.091 176.300 -0.160 0.000 0.978 313 D CA 0.838 54.789 54.000 -0.081 0.000 0.833 313 D CB -0.009 40.759 40.800 -0.054 0.000 0.961 313 D HN 0.213 nan 8.370 nan 0.000 0.470 314 L N 0.021 121.085 121.223 -0.265 0.000 2.156 314 L HA -0.013 4.313 4.340 -0.024 0.000 0.208 314 L C 2.476 179.155 176.870 -0.319 0.000 1.095 314 L CA 0.495 55.155 54.840 -0.299 0.000 0.770 314 L CB -0.293 41.532 42.059 -0.390 0.000 0.914 314 L HN 0.033 nan 8.230 nan 0.000 0.439 315 M N 0.029 119.444 119.600 -0.308 0.000 2.132 315 M HA -0.175 4.291 4.480 -0.024 0.000 0.263 315 M C 2.392 178.393 176.300 -0.498 0.000 1.065 315 M CA 1.913 56.952 55.300 -0.435 0.000 1.122 315 M CB -0.055 32.367 32.600 -0.297 0.000 1.365 315 M HN 0.255 nan 8.290 nan 0.000 0.411 316 A N 0.245 122.921 122.820 -0.240 0.000 1.902 316 A HA -0.198 4.108 4.320 -0.024 0.000 0.217 316 A C 1.632 179.052 177.584 -0.273 0.000 1.181 316 A CA 2.128 54.031 52.037 -0.223 0.000 0.623 316 A CB -0.938 18.091 19.000 0.049 0.000 0.818 316 A HN 0.536 nan 8.150 nan 0.000 0.443 317 D N 0.127 120.389 120.400 -0.229 0.000 2.104 317 D HA -0.087 4.539 4.640 -0.024 0.000 0.194 317 D C 2.245 178.384 176.300 -0.269 0.000 0.994 317 D CA 1.699 55.579 54.000 -0.201 0.000 0.830 317 D CB -0.446 40.250 40.800 -0.174 0.000 0.959 317 D HN 0.414 nan 8.370 nan 0.000 0.452 318 A N 0.792 123.374 122.820 -0.398 0.000 1.933 318 A HA -0.024 4.281 4.320 -0.024 0.000 0.218 318 A C 2.272 179.546 177.584 -0.516 0.000 1.175 318 A CA 2.185 53.936 52.037 -0.477 0.000 0.628 318 A CB -0.717 17.876 19.000 -0.678 0.000 0.814 318 A HN 0.236 nan 8.150 nan 0.000 0.444 319 A N 0.347 122.770 122.820 -0.661 0.000 1.845 319 A HA -0.210 4.096 4.320 -0.024 0.000 0.215 319 A C 1.915 179.395 177.584 -0.175 0.000 1.195 319 A CA 1.697 53.463 52.037 -0.452 0.000 0.616 319 A CB -0.718 17.809 19.000 -0.788 0.000 0.832 319 A HN 0.639 nan 8.150 nan 0.000 0.443 320 E N -0.354 119.748 120.200 -0.163 0.000 2.077 320 E HA -0.220 4.116 4.350 -0.024 0.000 0.193 320 E C 2.099 178.673 176.600 -0.043 0.000 0.989 320 E CA 1.317 57.680 56.400 -0.063 0.000 0.800 320 E CB -0.215 29.455 29.700 -0.050 0.000 0.746 320 E HN 0.673 nan 8.360 nan 0.000 0.452 321 K N 1.330 121.685 120.400 -0.076 0.000 2.002 321 K HA -0.150 4.156 4.320 -0.024 0.000 0.209 321 K C 2.191 178.784 176.600 -0.012 0.000 1.048 321 K CA 1.078 57.335 56.287 -0.050 0.000 0.930 321 K CB -0.085 32.369 32.500 -0.076 0.000 0.714 321 K HN 0.077 nan 8.250 nan 0.000 0.438 322 L N 0.514 121.733 121.223 -0.007 0.000 2.141 322 L HA -0.149 4.176 4.340 -0.024 0.000 0.209 322 L C 2.666 179.600 176.870 0.108 0.000 1.094 322 L CA 0.958 55.834 54.840 0.060 0.000 0.763 322 L CB -0.420 41.691 42.059 0.087 0.000 0.908 322 L HN 0.279 nan 8.230 nan 0.000 0.437 323 S N -0.184 115.567 115.700 0.084 0.000 2.348 323 S HA -0.207 4.249 4.470 -0.024 0.000 0.221 323 S C 1.681 176.349 174.600 0.113 0.000 1.033 323 S CA 1.637 59.903 58.200 0.109 0.000 1.010 323 S CB -0.138 63.107 63.200 0.075 0.000 0.891 323 S HN 0.400 nan 8.310 nan 0.000 0.442 324 D N 0.872 121.310 120.400 0.063 0.000 2.097 324 D HA -0.080 4.546 4.640 -0.024 0.000 0.195 324 D C 2.289 178.612 176.300 0.040 0.000 0.989 324 D CA 1.080 55.106 54.000 0.042 0.000 0.827 324 D CB -0.501 40.309 40.800 0.016 0.000 0.966 324 D HN 0.551 nan 8.370 nan 0.000 0.456 325 Q N -0.680 119.146 119.800 0.043 0.000 2.096 325 Q HA -0.206 4.120 4.340 -0.024 0.000 0.204 325 Q C 2.057 178.071 176.000 0.024 0.000 0.982 325 Q CA 1.057 56.877 55.803 0.027 0.000 0.850 325 Q CB -0.232 28.526 28.738 0.034 0.000 0.901 325 Q HN 0.375 nan 8.270 nan 0.000 0.422 326 Y N 1.951 122.261 120.300 0.016 0.000 2.207 326 Y HA -0.243 4.296 4.550 -0.019 0.000 0.287 326 Y C 1.626 177.539 175.900 0.021 0.000 1.156 326 Y CA 1.526 59.643 58.100 0.027 0.000 1.182 326 Y CB -0.053 38.439 38.460 0.053 0.000 0.979 326 Y HN 0.117 nan 8.280 nan 0.000 0.521 327 D N -0.131 120.245 120.400 -0.039 0.000 2.263 327 D HA -0.148 4.478 4.640 -0.024 0.000 0.208 327 D C 1.838 178.055 176.300 -0.139 0.000 0.971 327 D CA 1.161 55.118 54.000 -0.072 0.000 0.867 327 D CB -0.047 40.762 40.800 0.014 0.000 0.929 327 D HN 0.453 nan 8.370 nan 0.000 0.492 328 K N 0.216 120.534 120.400 -0.137 0.000 2.167 328 K HA 0.016 4.322 4.320 -0.024 0.000 0.203 328 K C 2.014 178.508 176.600 -0.178 0.000 1.052 328 K CA 0.618 56.831 56.287 -0.123 0.000 0.956 328 K CB 0.224 32.676 32.500 -0.081 0.000 0.735 328 K HN 0.289 nan 8.250 nan 0.000 0.451 329 I N -2.741 117.657 120.570 -0.287 0.000 4.025 329 I HA 0.175 4.330 4.170 -0.024 0.000 0.336 329 I C 0.731 176.573 176.117 -0.459 0.000 1.390 329 I CA -0.531 60.575 61.300 -0.323 0.000 1.099 329 I CB 0.686 38.502 38.000 -0.307 0.000 1.049 329 I HN -0.163 nan 8.210 nan 0.000 0.394 330 S N 0.000 115.376 115.700 -0.541 0.000 2.498 330 S HA 0.000 4.456 4.470 -0.024 0.000 0.327 330 S CA 0.000 57.916 58.200 -0.473 0.000 1.107 330 S CB 0.000 62.989 63.200 -0.351 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517