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 2wrh_1_L DATA FIRST_RESID 5 DATA SEQUENCE DTICVGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcSLGIAPL DATA SEQUENCE QLGKcNVAGW LLGNPEcDLL LTANSWSYII ETSNSENGTc YPGEFIDYEE DATA SEQUENCE LREQLSSVSS FEKFEIFPKA SSWPNHETKG VTAAcSYSGA SSFYRNLLWI DATA SEQUENCE TKKGTSYPKL SKSYTNNKGK EVLVLWGVHH PPSVSEQQSL YQNADAYVSV DATA SEQUENCE GSSKYNRRFA PEIAARPKVR GQAGRMNYYW TLLDQGDTIT FEATGNLIAP DATA SEQUENCE WYAFALNKGS DSGIITSDAP VHNcDTRcQT PHGALNSSLP FQNVHPITIG DATA SEQUENCE EcPKYVKSTK LRMATGLRNV PSR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.001 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 6 T N -2.829 111.724 114.554 -0.002 0.000 2.812 6 T HA 0.873 5.212 4.350 -0.018 0.000 0.294 6 T C -1.265 173.434 174.700 -0.002 0.000 1.159 6 T CA -0.849 61.250 62.100 -0.002 0.000 1.008 6 T CB 1.667 70.532 68.868 -0.004 0.000 1.289 6 T HN 0.446 nan 8.240 nan 0.000 0.514 7 I N 0.219 120.788 120.570 -0.001 0.000 2.680 7 I HA 0.633 4.793 4.170 -0.018 0.000 0.291 7 I C -1.249 174.867 176.117 -0.001 0.000 1.244 7 I CA -0.890 60.410 61.300 -0.001 0.000 1.042 7 I CB 0.305 38.306 38.000 0.002 0.000 1.277 7 I HN 1.316 nan 8.210 nan 0.000 0.423 8 C N 5.470 124.767 119.300 -0.004 0.000 2.529 8 C HA 0.862 5.311 4.460 -0.018 0.000 0.329 8 C C 0.067 175.056 174.990 -0.002 0.000 1.194 8 C CA -0.730 58.284 59.018 -0.006 0.000 1.779 8 C CB 1.292 29.021 27.740 -0.018 0.000 2.322 8 C HN 0.732 nan 8.230 nan 0.000 0.500 9 V N 1.721 121.638 119.914 0.005 0.000 2.547 9 V HA 0.951 5.061 4.120 -0.018 0.000 0.299 9 V C 0.592 176.692 176.094 0.010 0.000 1.040 9 V CA 0.403 62.714 62.300 0.019 0.000 0.913 9 V CB 1.432 33.277 31.823 0.036 0.000 0.992 9 V HN 1.258 nan 8.190 nan 0.000 0.449 10 G N 2.490 111.299 108.800 0.016 0.000 2.550 10 G HA2 0.650 4.599 3.960 -0.018 0.000 0.293 10 G HA3 0.650 4.599 3.960 -0.018 0.000 0.293 10 G C -1.909 173.007 174.900 0.025 0.000 1.402 10 G CA -0.555 44.505 45.100 -0.066 0.000 0.784 10 G HN 0.769 nan 8.290 nan 0.000 0.482 11 Y N -1.787 118.538 120.300 0.041 0.000 2.634 11 Y HA 0.807 5.347 4.550 -0.017 0.000 0.340 11 Y C -0.005 175.952 175.900 0.094 0.000 1.058 11 Y CA -1.586 56.555 58.100 0.069 0.000 1.081 11 Y CB 0.859 39.355 38.460 0.060 0.000 1.295 11 Y HN 0.791 nan 8.280 nan 0.000 0.487 12 H N 0.962 120.168 119.070 0.227 0.000 2.707 12 H HA 0.659 5.204 4.556 -0.018 0.000 0.359 12 H C -0.952 174.478 175.328 0.169 0.000 1.113 12 H CA 0.363 56.499 56.048 0.146 0.000 1.422 12 H CB 0.725 30.577 29.762 0.151 0.000 1.443 12 H HN 1.010 nan 8.280 nan 0.000 0.591 13 A N 4.085 126.548 122.820 -0.595 0.000 2.556 13 A HA 0.591 4.900 4.320 -0.018 0.000 0.294 13 A C -1.067 176.112 177.584 -0.676 0.000 1.091 13 A CA -0.433 51.325 52.037 -0.465 0.000 0.704 13 A CB 1.512 20.402 19.000 -0.183 0.000 1.300 13 A HN 1.010 nan 8.150 nan 0.000 0.406 14 N N -0.854 117.641 118.700 -0.342 0.000 3.344 14 N HA 0.248 4.977 4.740 -0.018 0.000 0.296 14 N C -0.567 174.884 175.510 -0.099 0.000 1.571 14 N CA -0.284 52.653 53.050 -0.189 0.000 0.844 14 N CB 0.098 38.535 38.487 -0.083 0.000 1.718 14 N HN 0.379 nan 8.380 nan 0.000 0.589 15 N N -1.307 117.357 118.700 -0.059 0.000 2.370 15 N HA 0.070 4.799 4.740 -0.018 0.000 0.198 15 N C -0.349 175.134 175.510 -0.044 0.000 1.156 15 N CA -0.217 52.807 53.050 -0.044 0.000 0.839 15 N CB -0.326 38.144 38.487 -0.027 0.000 0.989 15 N HN 0.486 nan 8.380 nan 0.000 0.468 16 S N 0.371 116.033 115.700 -0.062 0.000 2.560 16 S HA 0.136 4.595 4.470 -0.018 0.000 0.284 16 S C 0.955 175.528 174.600 -0.045 0.000 1.327 16 S CA 0.135 58.296 58.200 -0.065 0.000 1.055 16 S CB 0.278 63.414 63.200 -0.108 0.000 0.868 16 S HN 0.538 nan 8.310 nan 0.000 0.506 17 T N 0.494 115.027 114.554 -0.035 0.000 3.145 17 T HA 0.256 4.595 4.350 -0.018 0.000 0.281 17 T C -0.313 174.375 174.700 -0.019 0.000 1.003 17 T CA -0.615 61.471 62.100 -0.024 0.000 0.901 17 T CB -0.145 68.712 68.868 -0.019 0.000 1.112 17 T HN 0.463 nan 8.240 nan 0.000 0.535 18 D N 2.802 123.189 120.400 -0.023 0.000 2.488 18 D HA 0.264 4.893 4.640 -0.018 0.000 0.238 18 D C -0.092 176.203 176.300 -0.009 0.000 1.138 18 D CA 0.982 54.974 54.000 -0.013 0.000 0.873 18 D CB 1.183 41.975 40.800 -0.013 0.000 1.183 18 D HN 0.239 nan 8.370 nan 0.000 0.458 19 T N 0.860 115.412 114.554 -0.004 0.000 2.879 19 T HA 0.545 4.885 4.350 -0.018 0.000 0.290 19 T C -0.795 173.905 174.700 -0.001 0.000 0.993 19 T CA -0.710 61.388 62.100 -0.004 0.000 0.975 19 T CB 0.606 69.471 68.868 -0.006 0.000 0.981 19 T HN 0.183 nan 8.240 nan 0.000 0.439 20 V N 1.797 121.710 119.914 -0.000 0.000 3.074 20 V HA 0.796 4.905 4.120 -0.018 0.000 0.314 20 V C -1.016 175.074 176.094 -0.005 0.000 1.117 20 V CA -0.976 61.324 62.300 -0.000 0.000 1.014 20 V CB 2.282 34.108 31.823 0.006 0.000 1.057 20 V HN 0.736 nan 8.190 nan 0.000 0.438 21 D N 2.183 122.577 120.400 -0.009 0.000 2.168 21 D HA 0.625 5.255 4.640 -0.018 0.000 0.246 21 D C 0.322 176.614 176.300 -0.013 0.000 1.050 21 D CA 0.160 54.153 54.000 -0.013 0.000 0.857 21 D CB 2.053 42.842 40.800 -0.019 0.000 1.169 21 D HN 1.070 nan 8.370 nan 0.000 0.453 22 T N -2.404 112.143 114.554 -0.013 0.000 2.870 22 T HA 0.270 4.610 4.350 -0.018 0.000 0.277 22 T C 0.994 175.685 174.700 -0.015 0.000 1.000 22 T CA -0.675 61.418 62.100 -0.013 0.000 0.982 22 T CB 1.049 69.910 68.868 -0.011 0.000 1.249 22 T HN 0.024 nan 8.240 nan 0.000 0.589 23 V N 0.109 120.014 119.914 -0.015 0.000 2.719 23 V HA 0.168 4.278 4.120 -0.018 0.000 0.252 23 V C 1.895 177.980 176.094 -0.014 0.000 1.065 23 V CA 1.308 63.598 62.300 -0.016 0.000 1.086 23 V CB -0.934 30.881 31.823 -0.015 0.000 0.700 23 V HN 0.761 nan 8.190 nan 0.000 0.467 24 L N -0.568 120.647 121.223 -0.013 0.000 2.463 24 L HA 0.360 4.690 4.340 -0.018 0.000 0.219 24 L C 0.919 177.782 176.870 -0.011 0.000 1.088 24 L CA 0.382 55.215 54.840 -0.012 0.000 0.849 24 L CB 0.244 42.297 42.059 -0.011 0.000 1.012 24 L HN 0.333 nan 8.230 nan 0.000 0.468 25 E N 0.179 120.372 120.200 -0.012 0.000 2.343 25 E HA 0.341 4.680 4.350 -0.018 0.000 0.278 25 E C -1.145 175.448 176.600 -0.012 0.000 0.910 25 E CA -0.625 55.768 56.400 -0.011 0.000 0.757 25 E CB 2.017 31.711 29.700 -0.010 0.000 1.218 25 E HN -0.078 nan 8.360 nan 0.000 0.435 26 K N 1.805 122.198 120.400 -0.011 0.000 2.139 26 K HA 0.329 4.638 4.320 -0.018 0.000 0.243 26 K C -0.137 176.457 176.600 -0.010 0.000 0.983 26 K CA -0.790 55.490 56.287 -0.012 0.000 0.890 26 K CB 0.805 33.298 32.500 -0.013 0.000 1.090 26 K HN 0.678 nan 8.250 nan 0.000 0.445 27 N N 0.646 119.340 118.700 -0.010 0.000 2.688 27 N HA -0.184 4.546 4.740 -0.018 0.000 0.258 27 N C -1.244 174.262 175.510 -0.007 0.000 1.016 27 N CA -0.222 52.823 53.050 -0.009 0.000 0.747 27 N CB -0.412 38.069 38.487 -0.009 0.000 0.895 27 N HN 0.139 nan 8.380 nan 0.000 0.543 28 V N 1.830 121.740 119.914 -0.007 0.000 2.406 28 V HA 0.158 4.267 4.120 -0.018 0.000 0.272 28 V C 0.787 176.879 176.094 -0.004 0.000 1.043 28 V CA -0.245 62.052 62.300 -0.006 0.000 0.915 28 V CB 1.584 33.403 31.823 -0.006 0.000 0.988 28 V HN 0.164 nan 8.190 nan 0.000 0.466 29 T N 5.755 120.307 114.554 -0.004 0.000 2.814 29 T HA 0.437 4.777 4.350 -0.018 0.000 0.297 29 T C 0.014 174.713 174.700 -0.002 0.000 0.956 29 T CA -0.142 61.955 62.100 -0.005 0.000 1.123 29 T CB 0.921 69.784 68.868 -0.008 0.000 0.902 29 T HN 0.691 nan 8.240 nan 0.000 0.528 30 V N 0.936 120.850 119.914 -0.000 0.000 3.046 30 V HA 0.678 4.787 4.120 -0.018 0.000 0.316 30 V C 1.178 177.271 176.094 -0.002 0.000 1.104 30 V CA -0.603 61.705 62.300 0.014 0.000 1.006 30 V CB 1.403 33.243 31.823 0.029 0.000 1.058 30 V HN 0.827 nan 8.190 nan 0.000 0.440 31 T N -1.574 112.996 114.554 0.027 0.000 3.043 31 T HA 0.195 4.534 4.350 -0.018 0.000 0.263 31 T C 0.412 174.879 174.700 -0.388 0.000 1.094 31 T CA 1.227 63.281 62.100 -0.077 0.000 1.127 31 T CB -0.542 68.415 68.868 0.149 0.000 0.905 31 T HN 0.917 nan 8.240 nan 0.000 0.490 32 H N 0.181 119.286 119.070 0.058 0.000 3.038 32 H HA 0.644 5.189 4.556 -0.018 0.000 0.362 32 H C -0.858 174.486 175.328 0.027 0.000 1.167 32 H CA -0.494 55.579 56.048 0.041 0.000 1.197 32 H CB 2.115 31.899 29.762 0.037 0.000 1.840 32 H HN 0.365 nan 8.280 nan 0.000 0.540 33 S N 0.614 116.392 115.700 0.130 0.000 2.615 33 S HA 0.757 5.216 4.470 -0.018 0.000 0.269 33 S C -1.069 173.571 174.600 0.066 0.000 1.161 33 S CA -0.598 57.650 58.200 0.080 0.000 0.817 33 S CB 1.303 64.532 63.200 0.049 0.000 1.131 33 S HN 0.862 nan 8.310 nan 0.000 0.467 34 V N -0.692 119.252 119.914 0.051 0.000 2.962 34 V HA 0.788 4.898 4.120 -0.018 0.000 0.313 34 V C -0.790 175.329 176.094 0.042 0.000 1.099 34 V CA -0.891 61.435 62.300 0.043 0.000 0.971 34 V CB 1.614 33.460 31.823 0.038 0.000 1.028 34 V HN 0.976 nan 8.190 nan 0.000 0.430 35 N N 2.212 120.936 118.700 0.039 0.000 2.472 35 N HA 0.482 5.211 4.740 -0.018 0.000 0.277 35 N C 0.248 175.793 175.510 0.058 0.000 1.081 35 N CA -0.462 52.615 53.050 0.045 0.000 0.973 35 N CB 1.237 39.747 38.487 0.038 0.000 1.105 35 N HN 0.848 nan 8.380 nan 0.000 0.470 36 L N 1.795 123.070 121.223 0.087 0.000 2.616 36 L HA 0.291 4.620 4.340 -0.018 0.000 0.229 36 L C -0.066 176.913 176.870 0.181 0.000 1.110 36 L CA -0.115 54.805 54.840 0.133 0.000 0.884 36 L CB 0.124 42.309 42.059 0.210 0.000 1.115 36 L HN 0.414 nan 8.230 nan 0.000 0.481 37 L N 0.734 122.039 121.223 0.138 0.000 2.298 37 L HA 0.381 4.711 4.340 -0.018 0.000 0.284 37 L C -0.077 176.850 176.870 0.095 0.000 1.013 37 L CA -0.337 54.589 54.840 0.142 0.000 0.824 37 L CB 1.260 43.378 42.059 0.097 0.000 1.221 37 L HN -0.124 nan 8.230 nan 0.000 0.418 38 E N 2.600 122.858 120.200 0.097 0.000 2.217 38 E HA 0.175 4.514 4.350 -0.018 0.000 0.279 38 E C -0.287 176.369 176.600 0.094 0.000 1.068 38 E CA 0.241 56.688 56.400 0.079 0.000 0.882 38 E CB 0.604 30.348 29.700 0.073 0.000 1.039 38 E HN 0.636 nan 8.360 nan 0.000 0.418 39 D N 1.606 122.052 120.400 0.077 0.000 2.513 39 D HA 0.061 4.691 4.640 -0.018 0.000 0.222 39 D C -0.553 175.795 176.300 0.081 0.000 1.210 39 D CA -0.283 53.767 54.000 0.084 0.000 0.825 39 D CB -0.183 40.652 40.800 0.058 0.000 1.037 39 D HN 0.173 nan 8.370 nan 0.000 0.506 40 S N -0.651 115.092 115.700 0.071 0.000 2.595 40 S HA 0.731 5.190 4.470 -0.018 0.000 0.281 40 S C -0.712 173.930 174.600 0.070 0.000 1.117 40 S CA -0.833 57.381 58.200 0.022 0.000 0.873 40 S CB 1.980 65.154 63.200 -0.044 0.000 1.108 40 S HN 0.445 nan 8.310 nan 0.000 0.477 41 H N -0.302 118.788 119.070 0.035 0.000 2.906 41 H HA 0.622 5.171 4.556 -0.013 0.000 0.337 41 H C -0.253 175.080 175.328 0.008 0.000 1.257 41 H CA -0.993 55.073 56.048 0.030 0.000 1.192 41 H CB 0.365 30.160 29.762 0.055 0.000 1.912 41 H HN 0.695 nan 8.280 nan 0.000 0.573 45 K N 0.455 120.872 120.400 0.029 0.000 2.328 45 K HA 0.732 5.042 4.320 -0.018 0.000 0.246 45 K C -0.866 175.754 176.600 0.033 0.000 0.955 45 K CA -0.814 55.457 56.287 -0.026 0.000 0.817 45 K CB 2.562 34.958 32.500 -0.174 0.000 1.208 45 K HN -0.034 nan 8.250 nan 0.000 0.432 46 L N 2.092 123.356 121.223 0.069 0.000 2.264 46 L HA 0.390 4.720 4.340 -0.018 0.000 0.289 46 L C -0.324 176.626 176.870 0.134 0.000 1.044 46 L CA -0.763 54.139 54.840 0.103 0.000 0.807 46 L CB 0.790 42.910 42.059 0.102 0.000 1.192 46 L HN 0.703 nan 8.230 nan 0.000 0.425 47 c N 0.621 119.315 118.600 0.157 0.000 2.924 47 c HA 0.639 5.198 4.570 -0.018 0.000 0.399 47 c C 0.736 174.940 174.090 0.190 0.000 1.795 47 c CA -0.505 55.907 56.329 0.139 0.000 1.685 47 c CB 1.929 44.492 42.510 0.090 0.000 2.218 47 c HN 0.813 nan 8.230 nan 0.000 0.474 48 S N -0.000 115.781 115.700 0.135 0.000 2.713 48 S HA 0.556 5.016 4.470 -0.018 0.000 0.283 48 S C -0.394 174.288 174.600 0.137 0.000 1.161 48 S CA -0.295 57.991 58.200 0.142 0.000 0.999 48 S CB 0.787 64.034 63.200 0.078 0.000 1.039 48 S HN 0.448 nan 8.310 nan 0.000 0.548 49 L N 1.551 122.854 121.223 0.134 0.000 3.062 49 L HA 0.407 4.737 4.340 -0.018 0.000 0.255 49 L C 1.396 178.295 176.870 0.049 0.000 1.274 49 L CA 0.748 55.634 54.840 0.077 0.000 1.047 49 L CB -0.585 41.524 42.059 0.084 0.000 1.402 49 L HN 1.113 nan 8.230 nan 0.000 0.550 50 G N -0.996 107.832 108.800 0.046 0.000 2.475 50 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.209 50 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.209 50 G C 0.337 175.259 174.900 0.037 0.000 1.127 50 G CA 0.035 45.155 45.100 0.033 0.000 0.681 50 G HN 0.052 nan 8.290 nan 0.000 0.517 51 I N 1.660 122.259 120.570 0.049 0.000 2.750 51 I HA 0.883 5.043 4.170 -0.018 0.000 0.308 51 I C 0.877 177.031 176.117 0.061 0.000 1.016 51 I CA -0.703 60.625 61.300 0.047 0.000 1.098 51 I CB 1.302 39.325 38.000 0.039 0.000 1.279 51 I HN 1.213 nan 8.210 nan 0.000 0.454 52 A N 4.493 127.335 122.820 0.037 0.000 2.286 52 A HA 0.878 5.187 4.320 -0.018 0.000 0.286 52 A C -2.667 174.873 177.584 -0.073 0.000 1.097 52 A CA -1.459 50.574 52.037 -0.006 0.000 0.821 52 A CB 0.066 19.052 19.000 -0.024 0.000 1.076 52 A HN 0.630 nan 8.150 nan 0.000 0.490 53 P HA 0.373 nan 4.420 nan 0.000 0.281 53 P C -0.796 176.234 177.300 -0.450 0.000 1.249 53 P CA -0.511 62.236 63.100 -0.588 0.000 0.810 53 P CB 0.602 31.658 31.700 -1.074 0.000 1.008 54 L N 2.372 123.234 121.223 -0.603 0.000 2.281 54 L HA 0.240 4.569 4.340 -0.018 0.000 0.285 54 L C -0.246 176.205 176.870 -0.699 0.000 1.074 54 L CA 0.375 54.734 54.840 -0.801 0.000 0.817 54 L CB -0.035 41.079 42.059 -1.575 0.000 1.168 54 L HN 0.267 nan 8.230 nan 0.000 0.434 55 Q N 5.255 124.725 119.800 -0.550 0.000 2.290 55 Q HA 0.341 4.670 4.340 -0.018 0.000 0.259 55 Q C 0.305 176.030 176.000 -0.459 0.000 0.941 55 Q CA -0.346 55.198 55.803 -0.432 0.000 0.912 55 Q CB 2.072 30.631 28.738 -0.297 0.000 1.244 55 Q HN 0.778 nan 8.270 nan 0.000 0.441 56 L N 1.371 122.342 121.223 -0.420 0.000 2.463 56 L HA 0.187 4.516 4.340 -0.018 0.000 0.219 56 L C 1.286 178.013 176.870 -0.238 0.000 1.088 56 L CA 0.540 55.146 54.840 -0.390 0.000 0.849 56 L CB -0.257 41.570 42.059 -0.388 0.000 1.012 56 L HN 1.039 nan 8.230 nan 0.000 0.468 57 G N 2.491 111.174 108.800 -0.195 0.000 2.602 57 G HA2 -0.468 3.481 3.960 -0.018 0.000 0.310 57 G HA3 -0.468 3.481 3.960 -0.018 0.000 0.310 57 G C 0.830 175.671 174.900 -0.099 0.000 1.183 57 G CA 0.847 45.868 45.100 -0.132 0.000 0.979 57 G HN 0.475 nan 8.290 nan 0.000 0.545 58 K N 0.336 120.689 120.400 -0.077 0.000 2.486 58 K HA 0.397 4.707 4.320 -0.018 0.000 0.194 58 K C 1.064 177.634 176.600 -0.049 0.000 1.033 58 K CA 1.084 57.340 56.287 -0.052 0.000 1.004 58 K CB -0.166 32.314 32.500 -0.033 0.000 0.798 58 K HN 0.547 nan 8.250 nan 0.000 0.495 59 c N 1.550 120.109 118.600 -0.067 0.000 2.423 59 c HA 0.469 5.028 4.570 -0.018 0.000 0.378 59 c C -0.271 173.785 174.090 -0.056 0.000 1.244 59 c CA -0.916 55.386 56.329 -0.046 0.000 1.978 59 c CB 0.940 43.433 42.510 -0.028 0.000 2.252 59 c HN 0.730 nan 8.230 nan 0.000 0.526 60 N N -1.122 117.569 118.700 -0.015 0.000 2.577 60 N HA 0.434 5.164 4.740 -0.018 0.000 0.285 60 N C 0.219 175.770 175.510 0.067 0.000 1.309 60 N CA -0.842 52.204 53.050 -0.007 0.000 0.798 60 N CB 0.111 38.608 38.487 0.017 0.000 1.463 60 N HN 0.165 nan 8.380 nan 0.000 0.518 61 V N -0.230 119.730 119.914 0.077 0.000 2.317 61 V HA -0.302 3.807 4.120 -0.018 0.000 0.251 61 V C 2.411 178.603 176.094 0.163 0.000 1.065 61 V CA 2.748 65.162 62.300 0.189 0.000 1.049 61 V CB -1.532 30.309 31.823 0.029 0.000 0.651 61 V HN 0.860 nan 8.190 nan 0.000 0.450 62 A N 0.541 123.427 122.820 0.111 0.000 1.865 62 A HA -0.125 4.184 4.320 -0.018 0.000 0.217 62 A C 2.471 180.045 177.584 -0.016 0.000 1.191 62 A CA 2.143 54.153 52.037 -0.044 0.000 0.623 62 A CB -1.404 17.389 19.000 -0.345 0.000 0.826 62 A HN 0.548 nan 8.150 nan 0.000 0.444 63 G N -1.657 107.148 108.800 0.008 0.000 2.422 63 G HA2 -0.265 3.684 3.960 -0.018 0.000 0.218 63 G HA3 -0.265 3.684 3.960 -0.018 0.000 0.218 63 G C 1.359 176.313 174.900 0.090 0.000 1.146 63 G CA 1.225 46.346 45.100 0.035 0.000 0.769 63 G HN 0.734 nan 8.290 nan 0.000 0.547 64 W N 1.353 122.602 121.300 -0.085 0.000 2.380 64 W HA 0.036 4.684 4.660 -0.020 0.000 0.317 64 W C 2.248 178.746 176.519 -0.036 0.000 1.196 64 W CA 1.220 58.508 57.345 -0.095 0.000 1.307 64 W CB -0.760 28.591 29.460 -0.181 0.000 1.157 64 W HN 0.111 nan 8.180 nan 0.000 0.483 65 L N 0.434 121.371 121.223 -0.477 0.000 2.012 65 L HA -0.269 4.060 4.340 -0.018 0.000 0.210 65 L C 2.641 179.444 176.870 -0.111 0.000 1.073 65 L CA 1.700 56.197 54.840 -0.572 0.000 0.748 65 L CB -1.162 40.637 42.059 -0.432 0.000 0.891 65 L HN 0.100 nan 8.230 nan 0.000 0.431 66 L N -0.610 120.538 121.223 -0.124 0.000 2.156 66 L HA -0.012 4.318 4.340 -0.018 0.000 0.208 66 L C 1.313 178.156 176.870 -0.045 0.000 1.095 66 L CA 0.827 55.548 54.840 -0.197 0.000 0.770 66 L CB -0.527 41.181 42.059 -0.585 0.000 0.914 66 L HN 0.558 nan 8.230 nan 0.000 0.439 67 G N 0.714 109.528 108.800 0.024 0.000 2.207 67 G HA2 -0.249 3.701 3.960 -0.018 0.000 0.216 67 G HA3 -0.249 3.701 3.960 -0.018 0.000 0.216 67 G C 0.050 175.019 174.900 0.115 0.000 1.053 67 G CA -0.117 45.020 45.100 0.061 0.000 0.764 67 G HN 0.344 nan 8.290 nan 0.000 0.495 68 N N 0.451 119.241 118.700 0.149 0.000 2.225 68 N HA 0.034 4.763 4.740 -0.018 0.000 0.257 68 N C -0.576 174.886 175.510 -0.080 0.000 1.252 68 N CA -0.191 52.901 53.050 0.070 0.000 0.833 68 N CB 0.947 39.466 38.487 0.053 0.000 1.068 68 N HN 0.116 nan 8.380 nan 0.000 0.468 69 P HA -0.055 nan 4.420 nan 0.000 0.225 69 P C 0.512 177.447 177.300 -0.608 0.000 1.148 69 P CA 0.959 63.855 63.100 -0.340 0.000 0.779 69 P CB 0.311 31.853 31.700 -0.262 0.000 0.780 70 E N -1.546 118.447 120.200 -0.345 0.000 2.489 70 E HA -0.011 4.329 4.350 -0.018 0.000 0.193 70 E C 0.488 176.982 176.600 -0.176 0.000 1.057 70 E CA 0.376 56.612 56.400 -0.273 0.000 0.866 70 E CB -0.817 28.824 29.700 -0.098 0.000 0.916 70 E HN 0.163 nan 8.360 nan 0.000 0.500 71 c N 0.759 119.269 118.600 -0.151 0.000 2.884 71 c HA 0.242 4.802 4.570 -0.018 0.000 0.287 71 c C 1.246 175.302 174.090 -0.057 0.000 1.310 71 c CA -0.775 55.515 56.329 -0.065 0.000 1.725 71 c CB -0.554 41.961 42.510 0.008 0.000 2.060 71 c HN 0.293 nan 8.230 nan 0.000 0.618 72 D N 2.029 122.357 120.400 -0.119 0.000 2.123 72 D HA -0.068 4.561 4.640 -0.018 0.000 0.196 72 D C 1.105 177.395 176.300 -0.018 0.000 0.992 72 D CA 1.139 55.098 54.000 -0.069 0.000 0.833 72 D CB -0.166 40.590 40.800 -0.074 0.000 0.954 72 D HN 0.446 nan 8.370 nan 0.000 0.455 73 L N 0.918 122.136 121.223 -0.007 0.000 2.672 73 L HA 0.143 4.472 4.340 -0.018 0.000 0.238 73 L C 0.795 177.652 176.870 -0.022 0.000 1.392 73 L CA -0.140 54.703 54.840 0.004 0.000 1.238 73 L CB -0.050 42.023 42.059 0.025 0.000 1.548 73 L HN 0.024 nan 8.230 nan 0.000 0.423 74 L N -0.073 121.136 121.223 -0.023 0.000 3.202 74 L HA 0.334 4.664 4.340 -0.018 0.000 0.166 74 L C 0.360 177.208 176.870 -0.037 0.000 1.204 74 L CA 0.067 54.875 54.840 -0.054 0.000 0.894 74 L CB 0.155 42.179 42.059 -0.059 0.000 1.719 74 L HN 0.029 nan 8.230 nan 0.000 0.562 75 L N 2.299 123.540 121.223 0.030 0.000 4.145 75 L HA -0.211 4.118 4.340 -0.018 0.000 0.495 75 L C -0.150 176.750 176.870 0.050 0.000 0.860 75 L CA 1.011 55.910 54.840 0.098 0.000 0.689 75 L CB -1.031 41.094 42.059 0.109 0.000 1.054 75 L HN 0.743 nan 8.230 nan 0.000 0.935 76 T N -1.626 112.933 114.554 0.009 0.000 3.262 76 T HA 0.427 4.767 4.350 -0.018 0.000 0.300 76 T C 0.519 175.240 174.700 0.034 0.000 0.959 76 T CA 0.122 62.212 62.100 -0.015 0.000 0.936 76 T CB 0.499 69.302 68.868 -0.108 0.000 1.169 76 T HN 0.588 nan 8.240 nan 0.000 0.532 77 A N 2.072 124.978 122.820 0.143 0.000 2.524 77 A HA 0.559 4.868 4.320 -0.018 0.000 0.250 77 A C 1.141 178.976 177.584 0.418 0.000 1.078 77 A CA 0.114 52.366 52.037 0.358 0.000 0.761 77 A CB -0.016 19.400 19.000 0.693 0.000 1.012 77 A HN 0.440 nan 8.150 nan 0.000 0.500 78 N N 0.283 119.227 118.700 0.407 0.000 2.765 78 N HA 0.092 4.821 4.740 -0.018 0.000 0.256 78 N C -0.151 175.487 175.510 0.213 0.000 0.985 78 N CA 1.064 54.288 53.050 0.290 0.000 0.980 78 N CB 0.765 39.354 38.487 0.171 0.000 1.701 78 N HN 0.938 nan 8.380 nan 0.000 0.683 79 S N -1.181 114.626 115.700 0.177 0.000 2.558 79 S HA 0.616 5.076 4.470 -0.018 0.000 0.277 79 S C -2.255 172.396 174.600 0.086 0.000 1.143 79 S CA -0.490 57.664 58.200 -0.076 0.000 0.865 79 S CB -0.114 63.038 63.200 -0.080 0.000 1.102 79 S HN 0.402 nan 8.310 nan 0.000 0.454 80 W N 1.475 122.731 121.300 -0.072 0.000 3.137 80 W HA 0.671 5.317 4.660 -0.023 0.000 0.324 80 W C 0.277 176.752 176.519 -0.073 0.000 1.253 80 W CA -0.264 57.010 57.345 -0.119 0.000 1.183 80 W CB 0.495 29.820 29.460 -0.225 0.000 1.424 80 W HN 0.658 nan 8.180 nan 0.000 0.566 81 S N -0.217 115.600 115.700 0.196 0.000 2.492 81 S HA 0.319 4.778 4.470 -0.018 0.000 0.218 81 S C -0.153 174.668 174.600 0.369 0.000 1.016 81 S CA 0.797 59.121 58.200 0.206 0.000 0.916 81 S CB -0.430 62.915 63.200 0.241 0.000 0.791 81 S HN 0.912 nan 8.310 nan 0.000 0.513 82 Y N -1.570 118.830 120.300 0.166 0.000 2.677 82 Y HA 0.709 5.252 4.550 -0.011 0.000 0.334 82 Y C -1.346 174.547 175.900 -0.013 0.000 1.196 82 Y CA -1.729 56.427 58.100 0.093 0.000 1.059 82 Y CB 0.601 39.058 38.460 -0.005 0.000 1.315 82 Y HN -0.096 nan 8.280 nan 0.000 0.455 83 I N 2.061 122.598 120.570 -0.055 0.000 2.428 83 I HA 0.583 4.743 4.170 -0.018 0.000 0.296 83 I C -0.259 175.714 176.117 -0.240 0.000 0.985 83 I CA -0.802 60.297 61.300 -0.335 0.000 1.260 83 I CB 1.068 38.870 38.000 -0.329 0.000 1.389 83 I HN 0.569 nan 8.210 nan 0.000 0.484 84 I N 3.396 123.756 120.570 -0.349 0.000 2.362 84 I HA 0.469 4.628 4.170 -0.018 0.000 0.289 84 I C 0.096 176.079 176.117 -0.224 0.000 0.994 84 I CA -0.862 60.304 61.300 -0.222 0.000 1.158 84 I CB 0.912 38.777 38.000 -0.225 0.000 1.315 84 I HN 0.815 nan 8.210 nan 0.000 0.451 85 E N 2.272 122.377 120.200 -0.157 0.000 2.195 85 E HA 0.600 4.939 4.350 -0.018 0.000 0.271 85 E C -0.140 176.399 176.600 -0.101 0.000 0.923 85 E CA -0.508 55.807 56.400 -0.140 0.000 0.790 85 E CB 2.225 31.853 29.700 -0.121 0.000 1.155 85 E HN 0.868 nan 8.360 nan 0.000 0.402 86 T N -1.632 112.867 114.554 -0.091 0.000 2.923 86 T HA 0.174 4.514 4.350 -0.018 0.000 0.281 86 T C 1.151 175.823 174.700 -0.047 0.000 0.995 86 T CA -0.413 61.648 62.100 -0.064 0.000 0.985 86 T CB 1.340 70.171 68.868 -0.061 0.000 1.114 86 T HN 0.369 nan 8.240 nan 0.000 0.548 87 S N 0.021 115.702 115.700 -0.032 0.000 2.555 87 S HA -0.012 4.447 4.470 -0.018 0.000 0.230 87 S C 0.888 175.475 174.600 -0.021 0.000 0.978 87 S CA 0.046 58.233 58.200 -0.022 0.000 0.934 87 S CB -0.632 62.561 63.200 -0.011 0.000 0.766 87 S HN 0.671 nan 8.310 nan 0.000 0.533 88 N N 1.564 120.248 118.700 -0.027 0.000 2.327 88 N HA 0.241 4.970 4.740 -0.018 0.000 0.231 88 N C -0.754 174.738 175.510 -0.031 0.000 1.130 88 N CA 0.010 53.045 53.050 -0.025 0.000 0.845 88 N CB 0.544 39.016 38.487 -0.025 0.000 1.073 88 N HN 0.231 nan 8.380 nan 0.000 0.496 89 S N 1.004 116.683 115.700 -0.035 0.000 3.208 89 S HA 0.083 4.543 4.470 -0.018 0.000 0.195 89 S C 1.172 175.758 174.600 -0.024 0.000 1.394 89 S CA -0.510 57.666 58.200 -0.040 0.000 1.127 89 S CB 0.167 63.333 63.200 -0.056 0.000 1.282 89 S HN 0.336 nan 8.310 nan 0.000 0.513 90 E N 0.442 120.631 120.200 -0.017 0.000 2.290 90 E HA 0.070 4.410 4.350 -0.018 0.000 0.197 90 E C -0.287 176.309 176.600 -0.008 0.000 0.948 90 E CA -0.014 56.381 56.400 -0.009 0.000 0.895 90 E CB -0.220 29.477 29.700 -0.005 0.000 0.865 90 E HN 0.324 nan 8.360 nan 0.000 0.486 91 N N 2.077 120.771 118.700 -0.010 0.000 2.400 91 N HA 0.078 4.807 4.740 -0.018 0.000 0.278 91 N C 0.120 175.629 175.510 -0.002 0.000 1.247 91 N CA 0.648 53.694 53.050 -0.007 0.000 0.970 91 N CB 1.213 39.691 38.487 -0.014 0.000 1.312 91 N HN 0.343 nan 8.380 nan 0.000 0.488 92 G N 0.909 109.708 108.800 -0.002 0.000 2.581 92 G HA2 -0.003 3.946 3.960 -0.018 0.000 0.194 92 G HA3 -0.003 3.946 3.960 -0.018 0.000 0.194 92 G C -0.184 174.712 174.900 -0.007 0.000 1.814 92 G CA -0.002 45.090 45.100 -0.014 0.000 0.745 92 G HN 0.320 nan 8.290 nan 0.000 0.802 93 T N 1.592 116.108 114.554 -0.063 0.000 2.776 93 T HA 0.293 4.633 4.350 -0.018 0.000 0.292 93 T C 1.487 176.240 174.700 0.087 0.000 0.921 93 T CA 0.194 62.268 62.100 -0.043 0.000 1.038 93 T CB -0.038 68.736 68.868 -0.156 0.000 0.910 93 T HN 0.554 nan 8.240 nan 0.000 0.536 94 c N 3.321 122.018 118.600 0.160 0.000 2.507 94 c HA 0.265 4.824 4.570 -0.018 0.000 0.280 94 c C 1.171 175.332 174.090 0.118 0.000 1.345 94 c CA -0.671 55.698 56.329 0.067 0.000 1.736 94 c CB -1.228 41.254 42.510 -0.048 0.000 2.060 94 c HN 0.725 nan 8.230 nan 0.000 0.498 95 Y N 4.911 125.283 120.300 0.120 0.000 2.393 95 Y HA 0.406 4.945 4.550 -0.018 0.000 0.338 95 Y C -1.968 174.072 175.900 0.234 0.000 1.029 95 Y CA -2.501 55.708 58.100 0.181 0.000 1.239 95 Y CB 0.597 39.195 38.460 0.229 0.000 1.170 95 Y HN 0.209 nan 8.280 nan 0.000 0.515 96 P HA 0.278 nan 4.420 nan 0.000 0.266 96 P C -0.183 177.264 177.300 0.245 0.000 1.195 96 P CA 0.463 63.628 63.100 0.108 0.000 0.768 96 P CB 1.163 32.846 31.700 -0.029 0.000 0.838 97 G N 1.159 110.092 108.800 0.222 0.000 2.324 97 G HA2 0.148 4.097 3.960 -0.018 0.000 0.293 97 G HA3 0.148 4.097 3.960 -0.018 0.000 0.293 97 G C -2.008 173.006 174.900 0.190 0.000 1.297 97 G CA -0.637 44.586 45.100 0.205 0.000 0.853 97 G HN 0.544 nan 8.290 nan 0.000 0.535 98 E N -0.395 119.878 120.200 0.122 0.000 2.151 98 E HA 0.544 4.884 4.350 -0.018 0.000 0.275 98 E C -1.229 175.447 176.600 0.127 0.000 0.936 98 E CA -0.821 55.642 56.400 0.106 0.000 0.777 98 E CB 1.276 31.010 29.700 0.057 0.000 1.108 98 E HN 0.357 nan 8.360 nan 0.000 0.401 99 F N 5.856 125.798 119.950 -0.013 0.000 2.375 99 F HA 0.255 4.775 4.527 -0.012 0.000 0.362 99 F C -0.217 175.584 175.800 0.002 0.000 1.129 99 F CA -0.783 57.179 58.000 -0.064 0.000 1.154 99 F CB 0.410 39.184 39.000 -0.376 0.000 1.205 99 F HN 0.260 nan 8.300 nan 0.000 0.513 100 I N 4.734 125.428 120.570 0.207 0.000 2.588 100 I HA -0.018 4.141 4.170 -0.018 0.000 0.283 100 I C 0.321 176.750 176.117 0.522 0.000 1.119 100 I CA -0.578 60.856 61.300 0.224 0.000 1.419 100 I CB 0.477 38.469 38.000 -0.013 0.000 1.394 100 I HN 0.714 nan 8.210 nan 0.000 0.562 101 D N 2.618 123.270 120.400 0.420 0.000 2.708 101 D HA -0.258 4.371 4.640 -0.018 0.000 0.236 101 D C 0.542 177.183 176.300 0.569 0.000 1.146 101 D CA 0.910 55.197 54.000 0.478 0.000 0.662 101 D CB -0.860 40.227 40.800 0.478 0.000 1.059 101 D HN 0.778 nan 8.370 nan 0.000 0.428 102 Y N 0.903 121.335 120.300 0.220 0.000 2.133 102 Y HA -0.156 4.387 4.550 -0.011 0.000 0.287 102 Y C 2.035 177.847 175.900 -0.146 0.000 1.134 102 Y CA 2.254 60.277 58.100 -0.129 0.000 1.133 102 Y CB -0.036 38.260 38.460 -0.273 0.000 0.987 102 Y HN -0.015 nan 8.280 nan 0.000 0.502 103 E N 0.266 120.384 120.200 -0.136 0.000 2.118 103 E HA -0.185 4.154 4.350 -0.018 0.000 0.195 103 E C 2.086 178.608 176.600 -0.130 0.000 0.992 103 E CA 1.497 57.764 56.400 -0.222 0.000 0.804 103 E CB -0.215 29.435 29.700 -0.083 0.000 0.741 103 E HN 0.457 nan 8.360 nan 0.000 0.458 104 E N 0.106 120.321 120.200 0.025 0.000 2.051 104 E HA -0.151 4.188 4.350 -0.018 0.000 0.192 104 E C 2.093 178.705 176.600 0.020 0.000 0.991 104 E CA 0.627 57.090 56.400 0.104 0.000 0.799 104 E CB -0.264 29.607 29.700 0.284 0.000 0.748 104 E HN 0.197 nan 8.360 nan 0.000 0.449 105 L N 1.456 122.617 121.223 -0.103 0.000 2.046 105 L HA -0.144 4.186 4.340 -0.018 0.000 0.208 105 L C 2.281 178.936 176.870 -0.359 0.000 1.077 105 L CA 1.633 56.178 54.840 -0.493 0.000 0.747 105 L CB -0.307 41.171 42.059 -0.969 0.000 0.896 105 L HN -0.062 nan 8.230 nan 0.000 0.432 106 R N -0.421 119.846 120.500 -0.389 0.000 2.096 106 R HA -0.248 4.081 4.340 -0.018 0.000 0.240 106 R C 2.247 178.443 176.300 -0.174 0.000 1.139 106 R CA 1.807 57.708 56.100 -0.332 0.000 0.952 106 R CB -0.442 29.565 30.300 -0.487 0.000 0.854 106 R HN 0.489 nan 8.270 nan 0.000 0.436 107 E N 0.929 121.048 120.200 -0.136 0.000 2.077 107 E HA -0.200 4.140 4.350 -0.018 0.000 0.193 107 E C 1.710 178.295 176.600 -0.024 0.000 0.989 107 E CA 1.387 57.750 56.400 -0.062 0.000 0.800 107 E CB 0.142 29.821 29.700 -0.035 0.000 0.746 107 E HN 0.345 nan 8.360 nan 0.000 0.452 108 Q N -0.851 118.932 119.800 -0.028 0.000 2.435 108 Q HA -0.003 4.326 4.340 -0.018 0.000 0.207 108 Q C 0.908 176.915 176.000 0.011 0.000 0.956 108 Q CA 0.241 56.049 55.803 0.008 0.000 0.917 108 Q CB 0.357 29.118 28.738 0.038 0.000 0.997 108 Q HN 0.225 nan 8.270 nan 0.000 0.497 109 L N -0.269 120.956 121.223 0.004 0.000 2.693 109 L HA 0.091 4.421 4.340 -0.018 0.000 0.235 109 L C 1.753 178.752 176.870 0.214 0.000 1.127 109 L CA 0.599 55.494 54.840 0.091 0.000 0.914 109 L CB 0.352 42.445 42.059 0.056 0.000 1.193 109 L HN 0.066 nan 8.230 nan 0.000 0.502 110 S N -2.817 112.958 115.700 0.126 0.000 2.453 110 S HA 0.039 4.498 4.470 -0.018 0.000 0.231 110 S C 1.053 175.804 174.600 0.253 0.000 1.005 110 S CA 0.503 58.804 58.200 0.169 0.000 0.949 110 S CB -0.136 63.105 63.200 0.068 0.000 0.774 110 S HN 0.279 nan 8.310 nan 0.000 0.510 111 S N 0.195 115.950 115.700 0.092 0.000 2.736 111 S HA 0.627 5.086 4.470 -0.018 0.000 0.285 111 S C -1.214 173.199 174.600 -0.311 0.000 1.163 111 S CA -0.579 57.567 58.200 -0.090 0.000 1.025 111 S CB 1.414 64.602 63.200 -0.019 0.000 1.030 111 S HN 0.180 nan 8.310 nan 0.000 0.486 112 V N 4.460 123.893 119.914 -0.802 0.000 2.735 112 V HA 0.531 4.641 4.120 -0.018 0.000 0.310 112 V C 0.928 176.657 176.094 -0.608 0.000 1.061 112 V CA -0.312 61.573 62.300 -0.692 0.000 0.913 112 V CB 2.180 33.479 31.823 -0.872 0.000 1.005 112 V HN 0.986 nan 8.190 nan 0.000 0.428 113 S N 1.249 116.771 115.700 -0.296 0.000 2.524 113 S HA 0.254 4.714 4.470 -0.018 0.000 0.215 113 S C 0.489 175.024 174.600 -0.107 0.000 0.986 113 S CA 0.314 58.405 58.200 -0.182 0.000 0.911 113 S CB 0.389 63.529 63.200 -0.100 0.000 0.805 113 S HN 0.900 nan 8.310 nan 0.000 0.501 114 S N -0.115 115.537 115.700 -0.080 0.000 2.548 114 S HA 0.677 5.136 4.470 -0.018 0.000 0.278 114 S C -2.057 172.626 174.600 0.138 0.000 1.150 114 S CA -0.689 57.528 58.200 0.027 0.000 0.907 114 S CB 1.275 64.494 63.200 0.033 0.000 1.108 114 S HN 0.471 nan 8.310 nan 0.000 0.459 115 F N 3.980 123.948 119.950 0.030 0.000 2.991 115 F HA 0.453 4.971 4.527 -0.015 0.000 0.355 115 F C -1.221 174.722 175.800 0.239 0.000 1.262 115 F CA -0.239 57.848 58.000 0.144 0.000 1.127 115 F CB 1.181 40.285 39.000 0.175 0.000 1.447 115 F HN 0.747 nan 8.300 nan 0.000 0.584 116 E N 5.006 125.151 120.200 -0.093 0.000 2.246 116 E HA 0.327 4.666 4.350 -0.018 0.000 0.266 116 E C -1.631 174.965 176.600 -0.007 0.000 0.880 116 E CA -1.225 55.193 56.400 0.029 0.000 0.762 116 E CB 2.406 32.154 29.700 0.080 0.000 1.180 116 E HN 0.530 nan 8.360 nan 0.000 0.416 117 K N 3.858 124.283 120.400 0.041 0.000 2.298 117 K HA 0.330 4.640 4.320 -0.018 0.000 0.280 117 K C -1.140 175.491 176.600 0.052 0.000 1.032 117 K CA -0.409 55.823 56.287 -0.091 0.000 0.958 117 K CB 0.423 32.852 32.500 -0.118 0.000 0.978 117 K HN 0.543 nan 8.250 nan 0.000 0.472 118 F N 0.038 119.894 119.950 -0.156 0.000 2.626 118 F HA 0.348 4.865 4.527 -0.018 0.000 0.311 118 F C -0.839 174.899 175.800 -0.103 0.000 1.088 118 F CA -1.189 56.772 58.000 -0.065 0.000 0.949 118 F CB 1.264 40.207 39.000 -0.095 0.000 1.322 118 F HN 0.467 nan 8.300 nan 0.000 0.461 119 E N 2.330 122.479 120.200 -0.086 0.000 1.932 119 E HA 0.170 4.509 4.350 -0.018 0.000 0.275 119 E C 0.723 177.103 176.600 -0.367 0.000 1.159 119 E CA -0.321 55.750 56.400 -0.550 0.000 0.905 119 E CB 0.900 30.369 29.700 -0.384 0.000 1.059 119 E HN 0.731 nan 8.360 nan 0.000 0.400 120 I N 5.054 125.202 120.570 -0.704 0.000 2.163 120 I HA -0.061 4.098 4.170 -0.018 0.000 0.240 120 I C 0.284 176.013 176.117 -0.647 0.000 1.081 120 I CA 1.363 62.182 61.300 -0.802 0.000 1.353 120 I CB -0.223 37.064 38.000 -1.188 0.000 1.054 120 I HN 0.465 nan 8.210 nan 0.000 0.407 121 F N 1.736 121.578 119.950 -0.180 0.000 2.513 121 F HA 0.482 4.999 4.527 -0.018 0.000 0.358 121 F C -2.485 173.260 175.800 -0.091 0.000 1.118 121 F CA -2.384 55.526 58.000 -0.151 0.000 1.037 121 F CB 1.180 40.117 39.000 -0.106 0.000 1.276 121 F HN 0.020 nan 8.300 nan 0.000 0.446 122 P HA -0.012 nan 4.420 nan 0.000 0.263 122 P C 0.718 177.960 177.300 -0.097 0.000 1.195 122 P CA 0.059 63.200 63.100 0.068 0.000 0.762 122 P CB 0.986 32.702 31.700 0.026 0.000 0.799 123 K N 4.489 124.748 120.400 -0.235 0.000 2.059 123 K HA -0.287 4.022 4.320 -0.018 0.000 0.212 123 K C 1.730 178.216 176.600 -0.189 0.000 1.050 123 K CA 2.128 58.134 56.287 -0.469 0.000 0.927 123 K CB -0.595 31.335 32.500 -0.949 0.000 0.714 123 K HN 0.430 nan 8.250 nan 0.000 0.447 124 A N 0.745 123.508 122.820 -0.094 0.000 1.842 124 A HA -0.224 4.085 4.320 -0.018 0.000 0.217 124 A C 2.238 179.766 177.584 -0.093 0.000 1.206 124 A CA 2.814 54.817 52.037 -0.057 0.000 0.630 124 A CB -1.196 17.801 19.000 -0.006 0.000 0.839 124 A HN 0.615 nan 8.150 nan 0.000 0.447 125 S N -0.584 115.046 115.700 -0.116 0.000 2.470 125 S HA -0.042 4.418 4.470 -0.018 0.000 0.225 125 S C 1.812 176.260 174.600 -0.254 0.000 1.006 125 S CA 1.248 59.365 58.200 -0.139 0.000 0.934 125 S CB -0.464 62.678 63.200 -0.097 0.000 0.778 125 S HN 0.717 nan 8.310 nan 0.000 0.517 126 S N -0.061 115.360 115.700 -0.465 0.000 2.470 126 S HA 0.140 4.600 4.470 -0.018 0.000 0.225 126 S C 0.118 174.146 174.600 -0.954 0.000 1.006 126 S CA -0.398 57.288 58.200 -0.857 0.000 0.934 126 S CB -0.694 61.741 63.200 -1.274 0.000 0.778 126 S HN 0.801 nan 8.310 nan 0.000 0.517 127 W N 3.084 124.300 121.300 -0.141 0.000 1.993 127 W HA 0.514 5.163 4.660 -0.018 0.000 0.288 127 W C -3.022 173.468 176.519 -0.049 0.000 0.844 127 W CA -2.399 54.869 57.345 -0.128 0.000 2.039 127 W CB -0.039 29.299 29.460 -0.204 0.000 2.270 127 W HN 0.058 nan 8.180 nan 0.000 0.389 128 P HA 0.135 nan 4.420 nan 0.000 0.274 128 P C 0.512 177.863 177.300 0.085 0.000 1.246 128 P CA 0.128 63.261 63.100 0.054 0.000 0.795 128 P CB 0.658 32.357 31.700 -0.001 0.000 1.006 129 N N -2.221 116.446 118.700 -0.055 0.000 2.965 129 N HA -0.152 4.578 4.740 -0.018 0.000 0.232 129 N C -0.049 175.097 175.510 -0.607 0.000 0.913 129 N CA 1.241 54.132 53.050 -0.265 0.000 0.981 129 N CB -1.286 37.041 38.487 -0.265 0.000 1.077 129 N HN 0.675 nan 8.380 nan 0.000 0.589 130 H N -0.781 118.214 119.070 -0.125 0.000 2.959 130 H HA 0.462 5.008 4.556 -0.017 0.000 0.296 130 H C 0.235 175.479 175.328 -0.141 0.000 1.421 130 H CA -0.525 55.402 56.048 -0.202 0.000 1.206 130 H CB 1.534 31.109 29.762 -0.311 0.000 1.891 130 H HN -0.061 nan 8.280 nan 0.000 0.573 131 E N 0.090 120.278 120.200 -0.019 0.000 3.232 131 E HA 0.347 4.686 4.350 -0.018 0.000 0.248 131 E C -0.561 175.980 176.600 -0.098 0.000 1.048 131 E CA -0.439 55.914 56.400 -0.078 0.000 1.204 131 E CB 0.998 30.627 29.700 -0.118 0.000 1.535 131 E HN 0.598 nan 8.360 nan 0.000 0.567 132 T N -0.127 114.346 114.554 -0.135 0.000 4.724 132 T HA 0.165 4.504 4.350 -0.018 0.000 0.152 132 T C -1.411 173.206 174.700 -0.138 0.000 0.594 132 T CA -0.165 61.852 62.100 -0.139 0.000 0.858 132 T CB -0.925 67.878 68.868 -0.108 0.000 1.007 132 T HN 0.425 nan 8.240 nan 0.000 0.434 133 K N 0.303 120.586 120.400 -0.195 0.000 2.734 133 K HA 0.364 4.673 4.320 -0.018 0.000 0.200 133 K C 0.947 177.371 176.600 -0.292 0.000 1.120 133 K CA -0.435 55.737 56.287 -0.192 0.000 1.067 133 K CB 1.184 33.570 32.500 -0.189 0.000 0.771 133 K HN 0.321 nan 8.250 nan 0.000 0.481 134 G N 2.178 110.774 108.800 -0.341 0.000 2.821 134 G HA2 0.319 4.268 3.960 -0.018 0.000 0.289 134 G HA3 0.319 4.268 3.960 -0.018 0.000 0.289 134 G C 0.223 174.972 174.900 -0.252 0.000 0.771 134 G CA -0.146 44.647 45.100 -0.512 0.000 1.908 134 G HN 0.113 nan 8.290 nan 0.000 0.539 135 V N -0.432 119.389 119.914 -0.155 0.000 3.158 135 V HA 1.001 5.111 4.120 -0.018 0.000 0.311 135 V C -0.359 175.840 176.094 0.174 0.000 1.181 135 V CA -0.792 61.576 62.300 0.115 0.000 1.054 135 V CB 1.946 33.831 31.823 0.103 0.000 1.085 135 V HN 0.500 nan 8.190 nan 0.000 0.446 136 T N -0.527 114.199 114.554 0.286 0.000 2.942 136 T HA 0.649 4.989 4.350 -0.018 0.000 0.327 136 T C 0.567 175.396 174.700 0.216 0.000 1.360 136 T CA 0.318 62.605 62.100 0.313 0.000 1.055 136 T CB 1.634 70.858 68.868 0.593 0.000 1.261 136 T HN 1.767 nan 8.240 nan 0.000 0.485 137 A N 2.388 125.304 122.820 0.160 0.000 2.121 137 A HA 0.382 4.692 4.320 -0.018 0.000 0.218 137 A C 2.372 180.015 177.584 0.098 0.000 1.154 137 A CA 1.782 53.884 52.037 0.108 0.000 0.679 137 A CB -0.871 18.175 19.000 0.078 0.000 0.795 137 A HN 1.201 nan 8.150 nan 0.000 0.458 138 A N -1.406 121.487 122.820 0.121 0.000 1.930 138 A HA -0.057 4.252 4.320 -0.018 0.000 0.217 138 A C 1.263 178.880 177.584 0.054 0.000 1.175 138 A CA 1.330 53.411 52.037 0.073 0.000 0.627 138 A CB -0.630 18.400 19.000 0.050 0.000 0.815 138 A HN 0.528 nan 8.150 nan 0.000 0.443 139 c N 1.909 120.553 118.600 0.073 0.000 2.503 139 c HA 0.546 5.106 4.570 -0.018 0.000 0.356 139 c C 0.544 174.656 174.090 0.036 0.000 1.168 139 c CA -0.695 55.613 56.329 -0.035 0.000 1.655 139 c CB -1.615 40.760 42.510 -0.226 0.000 1.660 139 c HN 0.496 nan 8.230 nan 0.000 0.484 140 S N 0.898 116.637 115.700 0.066 0.000 2.509 140 S HA 0.708 5.167 4.470 -0.018 0.000 0.297 140 S C -1.139 173.585 174.600 0.206 0.000 1.118 140 S CA -0.540 57.733 58.200 0.122 0.000 1.074 140 S CB 1.720 64.982 63.200 0.104 0.000 1.038 140 S HN 0.484 nan 8.310 nan 0.000 0.498 141 Y N 1.267 121.588 120.300 0.035 0.000 2.364 141 Y HA 0.437 4.976 4.550 -0.017 0.000 0.340 141 Y C 0.432 176.349 175.900 0.028 0.000 0.975 141 Y CA -1.436 56.682 58.100 0.029 0.000 1.089 141 Y CB 1.271 39.752 38.460 0.035 0.000 1.192 141 Y HN 1.005 nan 8.280 nan 0.000 0.454 142 S N 3.432 119.042 115.700 -0.151 0.000 3.559 142 S HA -0.185 4.274 4.470 -0.018 0.000 0.369 142 S C 1.182 175.746 174.600 -0.059 0.000 0.987 142 S CA 1.535 59.610 58.200 -0.208 0.000 1.187 142 S CB -1.584 61.402 63.200 -0.358 0.000 0.914 142 S HN 1.798 nan 8.310 nan 0.000 0.480 143 G N -0.504 108.301 108.800 0.009 0.000 2.336 143 G HA2 -0.100 3.849 3.960 -0.018 0.000 0.233 143 G HA3 -0.100 3.849 3.960 -0.018 0.000 0.233 143 G C 0.266 175.188 174.900 0.038 0.000 1.053 143 G CA 0.388 45.500 45.100 0.020 0.000 0.625 143 G HN 1.933 nan 8.290 nan 0.000 0.511 144 A N 0.504 123.350 122.820 0.044 0.000 2.322 144 A HA 0.745 5.055 4.320 -0.018 0.000 0.269 144 A C 0.741 178.378 177.584 0.088 0.000 1.094 144 A CA 0.876 52.947 52.037 0.057 0.000 0.807 144 A CB 0.630 19.661 19.000 0.051 0.000 1.047 144 A HN 1.139 nan 8.150 nan 0.000 0.487 145 S N 0.823 116.573 115.700 0.083 0.000 2.531 145 S HA 0.441 4.900 4.470 -0.018 0.000 0.279 145 S C 0.527 175.206 174.600 0.133 0.000 1.305 145 S CA -0.029 58.235 58.200 0.106 0.000 1.058 145 S CB 0.959 64.214 63.200 0.092 0.000 0.899 145 S HN 0.851 nan 8.310 nan 0.000 0.493 146 S N 1.024 116.824 115.700 0.167 0.000 3.605 146 S HA 0.894 5.353 4.470 -0.018 0.000 0.301 146 S C -1.703 173.083 174.600 0.310 0.000 1.083 146 S CA -0.523 57.801 58.200 0.208 0.000 1.109 146 S CB 0.658 63.973 63.200 0.190 0.000 1.364 146 S HN 0.581 nan 8.310 nan 0.000 0.758 147 F N -0.236 119.751 119.950 0.061 0.000 2.842 147 F HA 0.476 4.994 4.527 -0.016 0.000 0.319 147 F C -1.860 173.950 175.800 0.017 0.000 1.159 147 F CA -1.014 56.991 58.000 0.008 0.000 0.902 147 F CB 0.307 39.404 39.000 0.163 0.000 1.311 147 F HN 0.616 nan 8.300 nan 0.000 0.453 148 Y N 3.761 123.729 120.300 -0.554 0.000 2.904 148 Y HA 0.102 4.642 4.550 -0.017 0.000 0.336 148 Y C 1.575 177.540 175.900 0.108 0.000 1.263 148 Y CA 0.116 58.050 58.100 -0.277 0.000 1.547 148 Y CB 0.243 38.425 38.460 -0.463 0.000 1.272 148 Y HN 0.313 nan 8.280 nan 0.000 0.596 149 R N 1.365 121.993 120.500 0.213 0.000 2.153 149 R HA -0.049 4.281 4.340 -0.018 0.000 0.218 149 R C 0.456 176.846 176.300 0.149 0.000 1.072 149 R CA 0.690 56.879 56.100 0.148 0.000 0.990 149 R CB -0.219 30.046 30.300 -0.057 0.000 0.889 149 R HN 0.628 nan 8.270 nan 0.000 0.452 150 N N -0.034 118.775 118.700 0.182 0.000 2.280 150 N HA 0.079 4.808 4.740 -0.018 0.000 0.192 150 N C -0.410 175.315 175.510 0.359 0.000 1.109 150 N CA 0.140 53.310 53.050 0.200 0.000 0.855 150 N CB 0.500 39.004 38.487 0.029 0.000 0.974 150 N HN -0.001 nan 8.380 nan 0.000 0.482 151 L N 0.390 121.905 121.223 0.486 0.000 2.354 151 L HA 0.498 4.827 4.340 -0.018 0.000 0.264 151 L C -0.610 176.663 176.870 0.671 0.000 1.008 151 L CA -0.634 54.511 54.840 0.509 0.000 0.819 151 L CB 2.379 44.681 42.059 0.403 0.000 1.339 151 L HN -0.113 nan 8.230 nan 0.000 0.420 152 L N 1.949 123.409 121.223 0.395 0.000 2.319 152 L HA 0.318 4.647 4.340 -0.018 0.000 0.281 152 L C -1.321 175.553 176.870 0.006 0.000 1.005 152 L CA -0.536 54.392 54.840 0.146 0.000 0.828 152 L CB 1.433 43.447 42.059 -0.076 0.000 1.227 152 L HN 0.687 nan 8.230 nan 0.000 0.415 153 W N 7.275 128.318 121.300 -0.428 0.000 2.430 153 W HA 0.217 4.868 4.660 -0.016 0.000 0.380 153 W C -0.375 175.932 176.519 -0.353 0.000 1.045 153 W CA -0.759 56.266 57.345 -0.534 0.000 1.547 153 W CB 0.175 29.060 29.460 -0.958 0.000 1.554 153 W HN 0.096 nan 8.180 nan 0.000 0.378 154 I N 5.526 126.131 120.570 0.059 0.000 2.452 154 I HA 0.190 4.349 4.170 -0.018 0.000 0.287 154 I C 0.895 177.119 176.117 0.178 0.000 1.079 154 I CA -0.003 61.248 61.300 -0.082 0.000 1.387 154 I CB -0.178 37.580 38.000 -0.403 0.000 1.404 154 I HN 0.402 nan 8.210 nan 0.000 0.522 155 T N 2.453 117.027 114.554 0.033 0.000 2.888 155 T HA 0.555 4.895 4.350 -0.018 0.000 0.288 155 T C -0.327 174.438 174.700 0.108 0.000 1.063 155 T CA -1.259 60.891 62.100 0.082 0.000 1.010 155 T CB 1.388 70.090 68.868 -0.277 0.000 1.214 155 T HN 0.763 nan 8.240 nan 0.000 0.533 156 K N 0.510 121.010 120.400 0.166 0.000 2.326 156 K HA 0.230 4.540 4.320 -0.018 0.000 0.275 156 K C -0.238 176.333 176.600 -0.049 0.000 1.018 156 K CA -0.692 55.668 56.287 0.121 0.000 0.962 156 K CB 0.693 33.297 32.500 0.175 0.000 0.953 156 K HN 0.674 nan 8.250 nan 0.000 0.475 157 K N 2.776 123.107 120.400 -0.115 0.000 2.183 157 K HA 0.104 4.413 4.320 -0.018 0.000 0.272 157 K C -0.264 176.282 176.600 -0.090 0.000 1.113 157 K CA 0.036 56.252 56.287 -0.118 0.000 0.949 157 K CB -0.310 32.095 32.500 -0.159 0.000 1.365 157 K HN 0.893 nan 8.250 nan 0.000 0.420 158 G N 3.692 112.448 108.800 -0.074 0.000 2.193 158 G HA2 -0.287 3.662 3.960 -0.018 0.000 0.232 158 G HA3 -0.287 3.662 3.960 -0.018 0.000 0.232 158 G C 0.415 175.287 174.900 -0.045 0.000 0.628 158 G CA 0.869 45.934 45.100 -0.059 0.000 1.056 158 G HN 0.868 nan 8.290 nan 0.000 0.328 159 T N -1.573 112.962 114.554 -0.032 0.000 6.412 159 T HA -0.215 4.125 4.350 -0.018 0.000 0.279 159 T C 0.572 175.273 174.700 0.001 0.000 2.177 159 T CA 2.484 64.575 62.100 -0.015 0.000 3.599 159 T CB -1.436 67.421 68.868 -0.018 0.000 1.259 159 T HN 2.257 nan 8.240 nan 0.000 1.146 160 S N -0.234 115.466 115.700 -0.001 0.000 2.649 160 S HA 0.600 5.060 4.470 -0.018 0.000 0.274 160 S C -1.570 173.042 174.600 0.020 0.000 1.176 160 S CA -0.578 57.627 58.200 0.009 0.000 0.988 160 S CB 1.193 64.372 63.200 -0.035 0.000 1.071 160 S HN 0.376 nan 8.310 nan 0.000 0.478 161 Y N 6.175 126.459 120.300 -0.026 0.000 2.712 161 Y HA 0.468 5.007 4.550 -0.018 0.000 0.328 161 Y C -2.508 173.413 175.900 0.035 0.000 0.995 161 Y CA -1.999 56.112 58.100 0.018 0.000 1.283 161 Y CB 1.035 39.565 38.460 0.115 0.000 1.092 161 Y HN 0.457 nan 8.280 nan 0.000 0.519 162 P HA 0.014 nan 4.420 nan 0.000 0.275 162 P C -0.817 176.619 177.300 0.226 0.000 1.228 162 P CA -0.475 62.666 63.100 0.069 0.000 0.786 162 P CB 0.698 32.349 31.700 -0.082 0.000 0.927 163 K N 3.496 124.004 120.400 0.180 0.000 2.402 163 K HA -0.004 4.305 4.320 -0.018 0.000 0.279 163 K C -0.334 176.356 176.600 0.150 0.000 1.082 163 K CA 0.103 56.485 56.287 0.158 0.000 1.080 163 K CB -0.584 32.002 32.500 0.144 0.000 0.899 163 K HN 0.374 nan 8.250 nan 0.000 0.469 164 L N 1.354 122.640 121.223 0.105 0.000 2.357 164 L HA 0.530 4.860 4.340 -0.018 0.000 0.273 164 L C -0.175 176.739 176.870 0.073 0.000 1.080 164 L CA -0.057 54.818 54.840 0.060 0.000 0.803 164 L CB 1.839 43.766 42.059 -0.220 0.000 1.174 164 L HN 0.397 nan 8.230 nan 0.000 0.443 165 S N 1.331 117.098 115.700 0.113 0.000 2.680 165 S HA 0.629 5.089 4.470 -0.018 0.000 0.262 165 S C -0.954 173.696 174.600 0.083 0.000 1.138 165 S CA -0.646 57.617 58.200 0.105 0.000 1.072 165 S CB 0.312 63.564 63.200 0.087 0.000 1.097 165 S HN 0.790 nan 8.310 nan 0.000 0.468 166 K N 1.697 122.149 120.400 0.087 0.000 2.375 166 K HA 0.827 5.136 4.320 -0.018 0.000 0.249 166 K C -0.989 175.690 176.600 0.133 0.000 0.942 166 K CA -0.409 55.851 56.287 -0.045 0.000 0.806 166 K CB 2.018 34.225 32.500 -0.487 0.000 1.227 166 K HN 0.462 nan 8.250 nan 0.000 0.430 167 S N 1.154 116.983 115.700 0.215 0.000 2.599 167 S HA 0.555 5.015 4.470 -0.018 0.000 0.294 167 S C -1.894 173.009 174.600 0.506 0.000 1.094 167 S CA -0.618 57.791 58.200 0.348 0.000 0.931 167 S CB 1.009 64.320 63.200 0.186 0.000 1.093 167 S HN 0.493 nan 8.310 nan 0.000 0.488 168 Y N 0.937 121.418 120.300 0.301 0.000 2.421 168 Y HA 0.506 5.045 4.550 -0.018 0.000 0.339 168 Y C -0.916 175.051 175.900 0.112 0.000 0.996 168 Y CA -0.357 57.851 58.100 0.180 0.000 1.046 168 Y CB 1.457 39.955 38.460 0.063 0.000 1.226 168 Y HN 0.562 nan 8.280 nan 0.000 0.445 169 T N 5.810 119.968 114.554 -0.660 0.000 2.771 169 T HA 0.178 4.517 4.350 -0.018 0.000 0.281 169 T C -0.656 173.516 174.700 -0.880 0.000 0.982 169 T CA -0.724 61.053 62.100 -0.539 0.000 0.978 169 T CB 0.416 69.120 68.868 -0.274 0.000 0.930 169 T HN 0.578 nan 8.240 nan 0.000 0.447 170 N N 3.167 121.593 118.700 -0.457 0.000 2.420 170 N HA 0.107 4.837 4.740 -0.018 0.000 0.262 170 N C -0.075 175.337 175.510 -0.164 0.000 1.144 170 N CA -0.108 52.803 53.050 -0.232 0.000 0.952 170 N CB 0.261 38.770 38.487 0.036 0.000 1.081 170 N HN 0.429 nan 8.380 nan 0.000 0.480 171 N N 2.637 121.241 118.700 -0.161 0.000 2.240 171 N HA 0.095 4.824 4.740 -0.018 0.000 0.240 171 N C 0.308 175.758 175.510 -0.101 0.000 1.277 171 N CA -0.237 52.742 53.050 -0.119 0.000 0.873 171 N CB 0.591 38.999 38.487 -0.132 0.000 1.222 171 N HN 0.461 nan 8.380 nan 0.000 0.507 172 K N 0.305 120.645 120.400 -0.101 0.000 2.366 172 K HA 0.103 4.412 4.320 -0.018 0.000 0.198 172 K C 1.036 177.603 176.600 -0.055 0.000 1.044 172 K CA 0.548 56.767 56.287 -0.113 0.000 0.973 172 K CB -0.107 32.303 32.500 -0.150 0.000 0.767 172 K HN 0.300 nan 8.250 nan 0.000 0.475 173 G N 2.159 110.940 108.800 -0.031 0.000 2.179 173 G HA2 -0.313 3.636 3.960 -0.018 0.000 0.257 173 G HA3 -0.313 3.636 3.960 -0.018 0.000 0.257 173 G C -0.167 174.738 174.900 0.007 0.000 1.010 173 G CA 1.003 46.096 45.100 -0.011 0.000 0.736 173 G HN 0.388 nan 8.290 nan 0.000 0.513 174 K N -0.780 119.633 120.400 0.021 0.000 2.469 174 K HA 0.522 4.831 4.320 -0.018 0.000 0.268 174 K C -0.359 176.289 176.600 0.080 0.000 1.027 174 K CA -1.143 55.172 56.287 0.047 0.000 0.893 174 K CB 1.510 34.038 32.500 0.047 0.000 1.460 174 K HN 0.159 nan 8.250 nan 0.000 0.449 175 E N 1.011 121.273 120.200 0.103 0.000 2.373 175 E HA 0.171 4.510 4.350 -0.018 0.000 0.267 175 E C -0.775 175.935 176.600 0.183 0.000 1.032 175 E CA -0.279 56.207 56.400 0.144 0.000 0.889 175 E CB 1.184 30.975 29.700 0.151 0.000 0.984 175 E HN 0.093 nan 8.360 nan 0.000 0.425 176 V N 3.901 123.952 119.914 0.230 0.000 2.417 176 V HA 0.136 4.246 4.120 -0.018 0.000 0.291 176 V C -0.478 175.787 176.094 0.286 0.000 1.024 176 V CA -0.782 61.692 62.300 0.290 0.000 0.861 176 V CB 1.428 33.482 31.823 0.384 0.000 0.985 176 V HN 0.445 nan 8.190 nan 0.000 0.436 177 L N 7.661 129.058 121.223 0.290 0.000 2.261 177 L HA 0.550 4.879 4.340 -0.018 0.000 0.289 177 L C -0.380 176.674 176.870 0.307 0.000 1.059 177 L CA 0.399 55.436 54.840 0.328 0.000 0.816 177 L CB 1.127 43.375 42.059 0.315 0.000 1.191 177 L HN 0.435 nan 8.230 nan 0.000 0.431 178 V N 6.737 126.857 119.914 0.342 0.000 2.370 178 V HA 0.444 4.554 4.120 -0.018 0.000 0.283 178 V C -0.031 176.354 176.094 0.484 0.000 1.023 178 V CA -0.532 61.965 62.300 0.327 0.000 0.857 178 V CB 1.335 33.370 31.823 0.353 0.000 0.985 178 V HN 0.581 nan 8.190 nan 0.000 0.443 179 L N 5.266 126.713 121.223 0.373 0.000 2.331 179 L HA 0.801 5.130 4.340 -0.018 0.000 0.275 179 L C -0.320 176.805 176.870 0.424 0.000 1.022 179 L CA 0.015 55.038 54.840 0.306 0.000 0.812 179 L CB 1.488 43.631 42.059 0.139 0.000 1.257 179 L HN 0.869 nan 8.230 nan 0.000 0.435 180 W N 0.548 121.930 121.300 0.137 0.000 3.003 180 W HA 0.903 5.554 4.660 -0.015 0.000 0.362 180 W C -0.654 175.864 176.519 -0.002 0.000 1.213 180 W CA -1.117 56.275 57.345 0.079 0.000 1.157 180 W CB 1.070 30.640 29.460 0.183 0.000 1.493 180 W HN 0.643 nan 8.180 nan 0.000 0.589 181 G N 0.045 108.895 108.800 0.083 0.000 2.605 181 G HA2 0.682 4.631 3.960 -0.018 0.000 0.296 181 G HA3 0.682 4.631 3.960 -0.018 0.000 0.296 181 G C -2.327 172.485 174.900 -0.146 0.000 1.304 181 G CA -1.130 43.833 45.100 -0.228 0.000 0.941 181 G HN 0.717 nan 8.290 nan 0.000 0.475 182 V N 1.144 120.865 119.914 -0.322 0.000 2.577 182 V HA 0.349 4.459 4.120 -0.018 0.000 0.303 182 V C -0.541 175.220 176.094 -0.556 0.000 1.042 182 V CA -0.880 61.196 62.300 -0.374 0.000 0.872 182 V CB 1.491 33.099 31.823 -0.358 0.000 0.998 182 V HN 0.868 nan 8.190 nan 0.000 0.423 183 H N 5.102 123.820 119.070 -0.587 0.000 2.527 183 H HA 0.405 4.950 4.556 -0.018 0.000 0.321 183 H C -1.066 173.987 175.328 -0.459 0.000 1.087 183 H CA -0.531 55.225 56.048 -0.487 0.000 1.337 183 H CB 0.895 30.497 29.762 -0.267 0.000 1.440 183 H HN 0.674 nan 8.280 nan 0.000 0.490 184 H N 6.248 125.002 119.070 -0.527 0.000 2.725 184 H HA 0.227 4.772 4.556 -0.018 0.000 0.283 184 H C -2.401 172.658 175.328 -0.449 0.000 1.110 184 H CA -2.048 53.794 56.048 -0.343 0.000 1.289 184 H CB 1.143 30.819 29.762 -0.143 0.000 1.400 184 H HN 0.523 nan 8.280 nan 0.000 0.493 185 P HA 0.021 nan 4.420 nan 0.000 0.270 185 P C -1.816 175.525 177.300 0.069 0.000 1.223 185 P CA -1.193 61.918 63.100 0.019 0.000 0.785 185 P CB 0.760 32.577 31.700 0.194 0.000 0.923 186 P HA -0.023 nan 4.420 nan 0.000 0.224 186 P C 0.022 177.364 177.300 0.069 0.000 1.157 186 P CA 1.018 64.167 63.100 0.081 0.000 0.799 186 P CB 0.211 31.965 31.700 0.091 0.000 0.809 187 S N -2.303 113.445 115.700 0.080 0.000 2.667 187 S HA 0.355 4.815 4.470 -0.018 0.000 0.292 187 S C 0.863 175.505 174.600 0.070 0.000 1.126 187 S CA -0.699 57.540 58.200 0.065 0.000 0.881 187 S CB 1.310 64.545 63.200 0.059 0.000 1.132 187 S HN -0.194 nan 8.310 nan 0.000 0.492 188 V N 1.151 121.099 119.914 0.057 0.000 2.719 188 V HA -0.049 4.060 4.120 -0.018 0.000 0.252 188 V C 2.681 178.809 176.094 0.057 0.000 1.065 188 V CA 1.588 63.922 62.300 0.057 0.000 1.086 188 V CB -1.419 30.431 31.823 0.045 0.000 0.700 188 V HN 0.993 nan 8.190 nan 0.000 0.467 189 S N 0.097 115.827 115.700 0.049 0.000 2.414 189 S HA -0.136 4.324 4.470 -0.018 0.000 0.227 189 S C 1.893 176.518 174.600 0.042 0.000 1.022 189 S CA 1.179 59.402 58.200 0.039 0.000 0.958 189 S CB -0.262 62.956 63.200 0.029 0.000 0.797 189 S HN 0.659 nan 8.310 nan 0.000 0.493 190 E N 0.774 121.010 120.200 0.061 0.000 2.152 190 E HA -0.178 4.162 4.350 -0.018 0.000 0.192 190 E C 2.163 178.816 176.600 0.088 0.000 0.983 190 E CA 0.889 57.330 56.400 0.070 0.000 0.818 190 E CB -0.132 29.635 29.700 0.112 0.000 0.758 190 E HN 0.593 nan 8.360 nan 0.000 0.467 191 Q N 0.551 120.427 119.800 0.127 0.000 2.181 191 Q HA -0.210 4.119 4.340 -0.018 0.000 0.205 191 Q C 1.943 178.018 176.000 0.125 0.000 0.980 191 Q CA 1.655 57.571 55.803 0.188 0.000 0.862 191 Q CB 0.045 28.877 28.738 0.156 0.000 0.905 191 Q HN 0.276 nan 8.270 nan 0.000 0.429 192 Q N -0.334 119.503 119.800 0.062 0.000 1.994 192 Q HA -0.075 4.255 4.340 -0.018 0.000 0.198 192 Q C 2.211 178.202 176.000 -0.015 0.000 0.976 192 Q CA 1.787 57.609 55.803 0.032 0.000 0.828 192 Q CB -0.462 28.291 28.738 0.025 0.000 0.894 192 Q HN 0.587 nan 8.270 nan 0.000 0.432 193 S N 0.414 116.090 115.700 -0.040 0.000 2.474 193 S HA -0.019 4.440 4.470 -0.018 0.000 0.235 193 S C 1.993 176.487 174.600 -0.177 0.000 0.997 193 S CA 0.615 58.766 58.200 -0.083 0.000 0.949 193 S CB -0.211 62.948 63.200 -0.069 0.000 0.766 193 S HN 0.181 nan 8.310 nan 0.000 0.517 194 L N -1.238 119.815 121.223 -0.283 0.000 2.189 194 L HA 0.220 4.550 4.340 -0.018 0.000 0.199 194 L C 1.236 177.719 176.870 -0.644 0.000 1.074 194 L CA 0.879 55.329 54.840 -0.649 0.000 0.783 194 L CB -0.060 41.352 42.059 -1.077 0.000 0.955 194 L HN 0.339 nan 8.230 nan 0.000 0.460 195 Y N -1.968 118.321 120.300 -0.018 0.000 2.707 195 Y HA 0.209 4.748 4.550 -0.018 0.000 0.249 195 Y C 1.202 177.063 175.900 -0.065 0.000 1.166 195 Y CA -0.574 57.461 58.100 -0.110 0.000 1.184 195 Y CB 0.434 38.667 38.460 -0.377 0.000 1.240 195 Y HN 0.025 nan 8.280 nan 0.000 0.547 196 Q N -0.155 119.692 119.800 0.079 0.000 1.816 196 Q HA -0.299 4.030 4.340 -0.018 0.000 0.173 196 Q C -0.409 175.629 176.000 0.064 0.000 2.940 196 Q CA 2.056 57.900 55.803 0.068 0.000 0.195 196 Q CB -1.459 27.331 28.738 0.087 0.000 0.243 196 Q HN 0.519 nan 8.270 nan 0.000 0.361 197 N N 1.160 119.895 118.700 0.060 0.000 2.429 197 N HA 0.262 4.991 4.740 -0.018 0.000 0.271 197 N C 0.729 176.262 175.510 0.040 0.000 1.272 197 N CA 0.885 53.962 53.050 0.044 0.000 0.921 197 N CB 0.698 39.205 38.487 0.033 0.000 1.128 197 N HN 0.481 nan 8.380 nan 0.000 0.481 198 A N 2.327 125.176 122.820 0.048 0.000 1.930 198 A HA -0.113 4.196 4.320 -0.018 0.000 0.217 198 A C 0.615 178.229 177.584 0.050 0.000 1.175 198 A CA 1.001 53.069 52.037 0.051 0.000 0.627 198 A CB -0.009 19.019 19.000 0.047 0.000 0.815 198 A HN 0.479 nan 8.150 nan 0.000 0.443 199 D N 0.570 121.002 120.400 0.054 0.000 2.453 199 D HA 0.560 5.190 4.640 -0.018 0.000 0.223 199 D C -0.243 176.112 176.300 0.092 0.000 1.183 199 D CA 0.592 54.634 54.000 0.070 0.000 0.933 199 D CB 0.627 41.470 40.800 0.071 0.000 1.038 199 D HN 0.386 nan 8.370 nan 0.000 0.513 200 A N 2.707 125.570 122.820 0.071 0.000 2.384 200 A HA 0.804 5.113 4.320 -0.018 0.000 0.312 200 A C -1.230 176.422 177.584 0.114 0.000 1.113 200 A CA -0.791 51.256 52.037 0.016 0.000 0.779 200 A CB 1.291 20.205 19.000 -0.143 0.000 1.307 200 A HN 0.454 nan 8.150 nan 0.000 0.436 201 Y N -1.870 118.402 120.300 -0.045 0.000 2.581 201 Y HA 0.713 5.252 4.550 -0.018 0.000 0.337 201 Y C -1.438 174.464 175.900 0.003 0.000 1.108 201 Y CA -1.411 56.687 58.100 -0.003 0.000 1.033 201 Y CB 1.092 39.556 38.460 0.008 0.000 1.318 201 Y HN 0.448 nan 8.280 nan 0.000 0.459 202 V N 2.464 122.480 119.914 0.170 0.000 2.531 202 V HA 0.662 4.771 4.120 -0.018 0.000 0.301 202 V C -0.726 175.567 176.094 0.331 0.000 1.034 202 V CA -0.471 61.909 62.300 0.133 0.000 0.865 202 V CB 1.555 33.429 31.823 0.085 0.000 0.995 202 V HN 0.880 nan 8.190 nan 0.000 0.424 203 S N 4.671 120.498 115.700 0.213 0.000 2.659 203 S HA 0.759 5.219 4.470 -0.018 0.000 0.312 203 S C -0.961 173.604 174.600 -0.058 0.000 1.114 203 S CA -0.460 57.824 58.200 0.140 0.000 1.063 203 S CB 1.423 64.725 63.200 0.170 0.000 0.996 203 S HN 0.498 nan 8.310 nan 0.000 0.478 204 V N 3.534 123.379 119.914 -0.115 0.000 2.547 204 V HA 0.932 5.041 4.120 -0.018 0.000 0.299 204 V C 0.766 176.763 176.094 -0.161 0.000 1.040 204 V CA -0.362 61.664 62.300 -0.457 0.000 0.913 204 V CB 1.483 32.843 31.823 -0.772 0.000 0.992 204 V HN 1.089 nan 8.190 nan 0.000 0.449 205 G N 1.884 110.558 108.800 -0.211 0.000 2.753 205 G HA2 0.680 4.629 3.960 -0.018 0.000 0.295 205 G HA3 0.680 4.629 3.960 -0.018 0.000 0.295 205 G C -0.742 174.146 174.900 -0.020 0.000 1.437 205 G CA 0.173 45.250 45.100 -0.037 0.000 1.094 205 G HN 1.029 nan 8.290 nan 0.000 0.540 206 S N 0.141 115.877 115.700 0.060 0.000 2.903 206 S HA 0.649 5.109 4.470 -0.018 0.000 0.314 206 S C 1.207 175.850 174.600 0.071 0.000 1.177 206 S CA 0.131 58.370 58.200 0.065 0.000 0.859 206 S CB 1.139 64.390 63.200 0.086 0.000 1.265 206 S HN 0.452 nan 8.310 nan 0.000 0.584 207 S N 1.158 116.900 115.700 0.070 0.000 2.382 207 S HA -0.027 4.432 4.470 -0.018 0.000 0.228 207 S C 0.943 175.579 174.600 0.060 0.000 1.027 207 S CA 1.662 59.895 58.200 0.055 0.000 0.991 207 S CB -0.493 62.738 63.200 0.051 0.000 0.823 207 S HN 0.761 nan 8.310 nan 0.000 0.469 208 K N -0.696 119.761 120.400 0.094 0.000 2.826 208 K HA 0.364 4.673 4.320 -0.018 0.000 0.206 208 K C -0.757 175.927 176.600 0.140 0.000 1.116 208 K CA -0.442 55.899 56.287 0.090 0.000 1.045 208 K CB 0.146 32.699 32.500 0.089 0.000 0.758 208 K HN 0.257 nan 8.250 nan 0.000 0.465 209 Y N 1.293 121.594 120.300 0.002 0.000 2.362 209 Y HA 0.422 4.961 4.550 -0.019 0.000 0.326 209 Y C -1.933 173.942 175.900 -0.042 0.000 1.083 209 Y CA -1.047 57.050 58.100 -0.005 0.000 1.073 209 Y CB 1.841 40.319 38.460 0.030 0.000 1.211 209 Y HN 0.218 nan 8.280 nan 0.000 0.433 210 N N 4.986 123.540 118.700 -0.244 0.000 2.500 210 N HA 0.498 5.228 4.740 -0.018 0.000 0.291 210 N C -1.944 173.375 175.510 -0.318 0.000 1.092 210 N CA -0.563 52.394 53.050 -0.155 0.000 0.890 210 N CB 1.437 39.853 38.487 -0.119 0.000 1.466 210 N HN 0.814 nan 8.380 nan 0.000 0.507 211 R N 1.856 122.217 120.500 -0.232 0.000 2.707 211 R HA 0.543 4.872 4.340 -0.018 0.000 0.272 211 R C -1.381 174.664 176.300 -0.425 0.000 1.011 211 R CA -0.743 55.109 56.100 -0.413 0.000 0.893 211 R CB 1.650 31.624 30.300 -0.544 0.000 1.233 211 R HN 0.585 nan 8.270 nan 0.000 0.464 212 R N 2.352 122.518 120.500 -0.555 0.000 2.740 212 R HA 0.536 4.865 4.340 -0.018 0.000 0.282 212 R C -1.507 174.427 176.300 -0.611 0.000 0.969 212 R CA -0.435 55.440 56.100 -0.376 0.000 0.918 212 R CB 1.094 31.290 30.300 -0.173 0.000 1.175 212 R HN 0.380 nan 8.270 nan 0.000 0.464 213 F N 1.117 121.088 119.950 0.036 0.000 2.565 213 F HA 0.662 5.178 4.527 -0.019 0.000 0.313 213 F C 0.025 175.871 175.800 0.078 0.000 1.091 213 F CA -0.801 57.227 58.000 0.047 0.000 0.915 213 F CB 2.304 41.324 39.000 0.033 0.000 1.208 213 F HN 0.537 nan 8.300 nan 0.000 0.453 214 A N 2.283 125.258 122.820 0.258 0.000 2.337 214 A HA 0.896 5.206 4.320 -0.018 0.000 0.331 214 A C -2.847 174.873 177.584 0.227 0.000 1.137 214 A CA -2.047 50.103 52.037 0.188 0.000 0.807 214 A CB 0.901 19.973 19.000 0.119 0.000 1.250 214 A HN 0.461 nan 8.150 nan 0.000 0.468 215 P HA 0.208 nan 4.420 nan 0.000 0.276 215 P C -0.654 176.769 177.300 0.205 0.000 1.264 215 P CA 0.107 63.341 63.100 0.223 0.000 0.769 215 P CB 0.426 32.179 31.700 0.089 0.000 0.840 216 E N 2.511 122.841 120.200 0.216 0.000 2.110 216 E HA 0.103 4.442 4.350 -0.018 0.000 0.300 216 E C -0.125 176.472 176.600 -0.005 0.000 1.278 216 E CA -0.331 56.048 56.400 -0.035 0.000 1.365 216 E CB -0.151 29.378 29.700 -0.284 0.000 1.283 216 E HN 0.288 nan 8.360 nan 0.000 0.490 217 I N 1.856 122.458 120.570 0.053 0.000 2.671 217 I HA 0.170 4.330 4.170 -0.018 0.000 0.285 217 I C 0.636 176.770 176.117 0.029 0.000 1.148 217 I CA -0.142 61.190 61.300 0.053 0.000 1.386 217 I CB -0.651 37.387 38.000 0.063 0.000 1.406 217 I HN 0.439 nan 8.210 nan 0.000 0.540 218 A N 4.849 127.684 122.820 0.025 0.000 2.566 218 A HA 0.844 5.154 4.320 -0.018 0.000 0.297 218 A C -0.148 177.450 177.584 0.024 0.000 1.059 218 A CA -0.309 51.737 52.037 0.016 0.000 0.691 218 A CB 1.110 20.108 19.000 -0.003 0.000 1.282 218 A HN 1.651 nan 8.150 nan 0.000 0.401 219 A N 2.149 124.983 122.820 0.023 0.000 2.488 219 A HA 0.640 4.950 4.320 -0.018 0.000 0.249 219 A C 0.589 178.186 177.584 0.022 0.000 1.083 219 A CA 0.509 52.562 52.037 0.026 0.000 0.768 219 A CB -0.102 18.912 19.000 0.023 0.000 1.017 219 A HN 1.407 nan 8.150 nan 0.000 0.496 220 R N 1.694 122.209 120.500 0.026 0.000 2.733 220 R HA 0.685 5.015 4.340 -0.018 0.000 0.272 220 R C -3.256 173.057 176.300 0.023 0.000 1.029 220 R CA -1.640 54.473 56.100 0.022 0.000 0.888 220 R CB 0.024 30.337 30.300 0.022 0.000 1.251 220 R HN 0.398 nan 8.270 nan 0.000 0.464 221 P HA 0.167 nan 4.420 nan 0.000 0.274 221 P C -1.061 176.247 177.300 0.013 0.000 1.237 221 P CA -0.565 62.544 63.100 0.015 0.000 0.793 221 P CB 0.515 32.222 31.700 0.013 0.000 0.977 222 K N 0.713 121.119 120.400 0.010 0.000 2.322 222 K HA 0.330 4.639 4.320 -0.018 0.000 0.283 222 K C -0.712 175.882 176.600 -0.009 0.000 1.042 222 K CA -0.381 55.907 56.287 0.001 0.000 0.958 222 K CB 0.594 33.096 32.500 0.005 0.000 0.984 222 K HN 0.177 nan 8.250 nan 0.000 0.473 223 V N 4.400 124.297 119.914 -0.028 0.000 2.487 223 V HA 0.255 4.364 4.120 -0.018 0.000 0.298 223 V C 0.316 176.375 176.094 -0.060 0.000 1.028 223 V CA -0.899 61.382 62.300 -0.032 0.000 0.860 223 V CB 1.327 33.136 31.823 -0.025 0.000 0.991 223 V HN 0.842 nan 8.190 nan 0.000 0.427 224 R N 3.406 123.884 120.500 -0.037 0.000 3.405 224 R HA -0.234 4.095 4.340 -0.018 0.000 0.258 224 R C 1.217 177.492 176.300 -0.043 0.000 1.030 224 R CA 0.656 56.734 56.100 -0.037 0.000 0.691 224 R CB -1.761 28.512 30.300 -0.045 0.000 1.093 224 R HN 1.614 nan 8.270 nan 0.000 0.448 225 G N -0.863 107.921 108.800 -0.026 0.000 2.189 225 G HA2 -0.338 3.612 3.960 -0.018 0.000 0.267 225 G HA3 -0.338 3.612 3.960 -0.018 0.000 0.267 225 G C -0.047 174.842 174.900 -0.018 0.000 0.975 225 G CA 0.759 45.853 45.100 -0.011 0.000 0.644 225 G HN 0.403 nan 8.290 nan 0.000 0.537 226 Q N -0.804 118.953 119.800 -0.071 0.000 2.331 226 Q HA 0.720 5.049 4.340 -0.018 0.000 0.267 226 Q C 0.810 176.785 176.000 -0.042 0.000 1.006 226 Q CA -0.002 55.748 55.803 -0.088 0.000 0.818 226 Q CB 1.734 30.252 28.738 -0.366 0.000 1.276 226 Q HN 0.519 nan 8.270 nan 0.000 0.450 227 A N 2.265 125.106 122.820 0.036 0.000 2.132 227 A HA 0.266 4.575 4.320 -0.018 0.000 0.213 227 A C 1.007 178.644 177.584 0.089 0.000 1.154 227 A CA 0.723 52.791 52.037 0.052 0.000 0.753 227 A CB 0.047 19.083 19.000 0.061 0.000 0.826 227 A HN 0.662 nan 8.150 nan 0.000 0.469 228 G N -0.368 108.533 108.800 0.168 0.000 2.599 228 G HA2 0.489 4.439 3.960 -0.018 0.000 0.264 228 G HA3 0.489 4.439 3.960 -0.018 0.000 0.264 228 G C -0.103 174.954 174.900 0.263 0.000 1.200 228 G CA -0.489 44.760 45.100 0.249 0.000 0.896 228 G HN 0.227 nan 8.290 nan 0.000 0.536 229 R N -0.675 119.972 120.500 0.245 0.000 2.888 229 R HA 0.589 4.919 4.340 -0.018 0.000 0.266 229 R C -0.938 175.515 176.300 0.255 0.000 1.020 229 R CA -0.946 55.326 56.100 0.286 0.000 0.963 229 R CB 2.041 32.451 30.300 0.183 0.000 1.197 229 R HN 0.547 nan 8.270 nan 0.000 0.481 230 M N 1.575 121.279 119.600 0.173 0.000 2.213 230 M HA 0.353 4.823 4.480 -0.018 0.000 0.286 230 M C -1.377 174.612 176.300 -0.518 0.000 1.008 230 M CA -0.616 54.538 55.300 -0.243 0.000 0.937 230 M CB 1.830 34.218 32.600 -0.353 0.000 1.600 230 M HN 0.301 nan 8.290 nan 0.000 0.450 231 N N 3.263 121.653 118.700 -0.518 0.000 2.426 231 N HA 0.370 5.099 4.740 -0.018 0.000 0.275 231 N C -1.817 173.078 175.510 -1.024 0.000 1.019 231 N CA -0.020 52.682 53.050 -0.580 0.000 0.941 231 N CB 0.757 39.136 38.487 -0.179 0.000 1.123 231 N HN 0.403 nan 8.380 nan 0.000 0.486 232 Y N 1.745 121.580 120.300 -0.775 0.000 2.330 232 Y HA 0.417 4.957 4.550 -0.017 0.000 0.336 232 Y C -0.270 174.911 175.900 -1.199 0.000 1.036 232 Y CA -0.532 56.991 58.100 -0.962 0.000 1.125 232 Y CB 0.733 38.469 38.460 -1.206 0.000 1.194 232 Y HN 0.411 nan 8.280 nan 0.000 0.469 233 Y N 1.915 121.733 120.300 -0.804 0.000 2.602 233 Y HA 0.546 5.085 4.550 -0.017 0.000 0.342 233 Y C -0.420 174.968 175.900 -0.854 0.000 1.029 233 Y CA -1.582 55.980 58.100 -0.897 0.000 1.080 233 Y CB 2.045 39.710 38.460 -1.325 0.000 1.284 233 Y HN 0.702 nan 8.280 nan 0.000 0.485 234 W N -0.612 120.404 121.300 -0.473 0.000 2.988 234 W HA 0.765 5.414 4.660 -0.019 0.000 0.355 234 W C -1.915 174.640 176.519 0.061 0.000 1.233 234 W CA -1.029 56.216 57.345 -0.167 0.000 1.176 234 W CB 1.457 30.954 29.460 0.062 0.000 1.477 234 W HN 0.632 nan 8.180 nan 0.000 0.582 235 T N 0.534 115.346 114.554 0.430 0.000 2.827 235 T HA 0.436 4.776 4.350 -0.018 0.000 0.328 235 T C -2.085 172.882 174.700 0.445 0.000 1.598 235 T CA -0.642 61.597 62.100 0.232 0.000 1.043 235 T CB 1.267 70.118 68.868 -0.029 0.000 1.447 235 T HN 0.481 nan 8.240 nan 0.000 0.491 236 L N 3.782 125.233 121.223 0.381 0.000 2.272 236 L HA 0.509 4.838 4.340 -0.018 0.000 0.284 236 L C -0.335 176.686 176.870 0.252 0.000 1.045 236 L CA -0.913 54.135 54.840 0.346 0.000 0.842 236 L CB 1.133 43.401 42.059 0.348 0.000 1.224 236 L HN 0.506 nan 8.230 nan 0.000 0.430 237 L N 4.228 125.599 121.223 0.246 0.000 2.433 237 L HA 0.174 4.504 4.340 -0.018 0.000 0.275 237 L C 0.265 177.243 176.870 0.179 0.000 1.128 237 L CA 0.322 55.288 54.840 0.211 0.000 0.875 237 L CB 0.135 42.345 42.059 0.253 0.000 1.171 237 L HN 0.432 nan 8.230 nan 0.000 0.463 238 D N 3.821 124.306 120.400 0.142 0.000 2.368 238 D HA 0.045 4.674 4.640 -0.018 0.000 0.240 238 D C -0.095 176.258 176.300 0.088 0.000 1.169 238 D CA -0.058 54.008 54.000 0.110 0.000 0.906 238 D CB 0.543 41.398 40.800 0.091 0.000 1.187 238 D HN 0.550 nan 8.370 nan 0.000 0.435 239 Q N -0.128 119.712 119.800 0.067 0.000 2.300 239 Q HA 0.309 4.639 4.340 -0.018 0.000 0.280 239 Q C 1.131 177.143 176.000 0.020 0.000 1.033 239 Q CA 0.456 56.283 55.803 0.040 0.000 0.903 239 Q CB 0.490 29.244 28.738 0.028 0.000 1.195 239 Q HN 0.783 nan 8.270 nan 0.000 0.386 240 G N 2.118 110.915 108.800 -0.005 0.000 2.225 240 G HA2 -0.275 3.674 3.960 -0.018 0.000 0.254 240 G HA3 -0.275 3.674 3.960 -0.018 0.000 0.254 240 G C 0.100 174.990 174.900 -0.016 0.000 0.988 240 G CA 0.270 45.357 45.100 -0.022 0.000 0.625 240 G HN 0.669 nan 8.290 nan 0.000 0.527 241 D N 0.366 120.772 120.400 0.011 0.000 2.398 241 D HA 0.609 5.239 4.640 -0.018 0.000 0.247 241 D C 0.140 176.449 176.300 0.016 0.000 1.227 241 D CA 0.785 54.802 54.000 0.028 0.000 0.980 241 D CB 0.731 41.570 40.800 0.064 0.000 1.106 241 D HN 0.073 nan 8.370 nan 0.000 0.493 242 T N 0.636 115.214 114.554 0.040 0.000 3.050 242 T HA 0.266 4.605 4.350 -0.018 0.000 0.310 242 T C -0.434 174.322 174.700 0.092 0.000 0.978 242 T CA -0.461 61.668 62.100 0.050 0.000 1.013 242 T CB 0.594 69.475 68.868 0.022 0.000 1.000 242 T HN 0.254 nan 8.240 nan 0.000 0.447 243 I N 3.157 123.822 120.570 0.158 0.000 2.581 243 I HA 0.683 4.842 4.170 -0.018 0.000 0.288 243 I C -0.028 176.179 176.117 0.150 0.000 1.047 243 I CA 0.147 61.514 61.300 0.111 0.000 1.374 243 I CB 1.013 39.100 38.000 0.145 0.000 1.423 243 I HN 0.833 nan 8.210 nan 0.000 0.549 244 T N 7.358 121.900 114.554 -0.020 0.000 2.881 244 T HA 0.585 4.924 4.350 -0.018 0.000 0.290 244 T C -1.083 173.528 174.700 -0.148 0.000 1.000 244 T CA -0.023 62.106 62.100 0.049 0.000 0.978 244 T CB 0.816 69.710 68.868 0.043 0.000 0.997 244 T HN 0.429 nan 8.240 nan 0.000 0.443 245 F N 2.117 122.070 119.950 0.006 0.000 2.426 245 F HA 0.480 4.996 4.527 -0.018 0.000 0.348 245 F C 0.781 176.555 175.800 -0.043 0.000 1.124 245 F CA -0.736 57.220 58.000 -0.073 0.000 1.008 245 F CB 1.461 40.395 39.000 -0.110 0.000 1.139 245 F HN 0.412 nan 8.300 nan 0.000 0.452 246 E N 2.281 122.536 120.200 0.091 0.000 2.248 246 E HA 0.844 5.184 4.350 -0.018 0.000 0.267 246 E C -1.235 175.351 176.600 -0.023 0.000 0.877 246 E CA -1.065 55.382 56.400 0.078 0.000 0.759 246 E CB 2.518 32.308 29.700 0.150 0.000 1.182 246 E HN 0.654 nan 8.360 nan 0.000 0.418 247 A N 0.807 123.537 122.820 -0.151 0.000 2.604 247 A HA 0.499 4.808 4.320 -0.018 0.000 0.295 247 A C -0.149 177.246 177.584 -0.316 0.000 1.067 247 A CA -0.681 51.148 52.037 -0.347 0.000 0.683 247 A CB 1.460 20.340 19.000 -0.200 0.000 1.281 247 A HN 0.583 nan 8.150 nan 0.000 0.407 248 T N -1.504 112.723 114.554 -0.545 0.000 3.182 248 T HA 0.594 4.933 4.350 -0.018 0.000 0.277 248 T C 0.620 174.909 174.700 -0.685 0.000 1.013 248 T CA 0.421 62.347 62.100 -0.290 0.000 0.900 248 T CB -0.069 68.628 68.868 -0.285 0.000 1.098 248 T HN 2.433 nan 8.240 nan 0.000 0.543 249 G N 1.011 109.246 108.800 -0.940 0.000 2.350 249 G HA2 0.301 4.250 3.960 -0.018 0.000 0.304 249 G HA3 0.301 4.250 3.960 -0.018 0.000 0.304 249 G C -0.351 173.939 174.900 -1.018 0.000 1.421 249 G CA -0.298 43.993 45.100 -1.348 0.000 0.934 249 G HN 0.002 nan 8.290 nan 0.000 0.632 250 N N -2.418 115.270 118.700 -1.686 0.000 2.900 250 N HA -0.203 4.526 4.740 -0.018 0.000 0.240 250 N C 0.545 175.776 175.510 -0.466 0.000 0.953 250 N CA 1.417 53.860 53.050 -1.011 0.000 0.950 250 N CB -0.645 37.471 38.487 -0.619 0.000 1.102 250 N HN 1.072 nan 8.380 nan 0.000 0.593 251 L N 2.258 123.271 121.223 -0.350 0.000 2.325 251 L HA 0.326 4.656 4.340 -0.018 0.000 0.284 251 L C 0.039 176.805 176.870 -0.173 0.000 1.089 251 L CA -0.198 54.517 54.840 -0.208 0.000 0.836 251 L CB 0.713 42.648 42.059 -0.207 0.000 1.184 251 L HN 0.018 nan 8.230 nan 0.000 0.444 252 I N 5.922 126.399 120.570 -0.154 0.000 2.256 252 I HA 0.477 4.636 4.170 -0.018 0.000 0.294 252 I C 1.070 177.174 176.117 -0.021 0.000 1.127 252 I CA -0.404 60.820 61.300 -0.127 0.000 1.247 252 I CB -0.604 37.292 38.000 -0.172 0.000 1.460 252 I HN 0.934 nan 8.210 nan 0.000 0.511 253 A N 7.789 130.532 122.820 -0.128 0.000 2.366 253 A HA 0.630 4.940 4.320 -0.018 0.000 0.249 253 A C -2.380 175.233 177.584 0.048 0.000 1.084 253 A CA -1.135 50.795 52.037 -0.178 0.000 0.794 253 A CB -0.264 18.445 19.000 -0.484 0.000 1.034 253 A HN 0.574 nan 8.150 nan 0.000 0.491 254 P HA 0.039 nan 4.420 nan 0.000 0.271 254 P C -0.204 177.272 177.300 0.294 0.000 1.220 254 P CA -0.006 63.186 63.100 0.152 0.000 0.768 254 P CB 0.498 32.210 31.700 0.021 0.000 0.848 255 W N 4.526 125.833 121.300 0.012 0.000 3.127 255 W HA 0.236 4.885 4.660 -0.017 0.000 0.248 255 W C -0.551 175.684 176.519 -0.474 0.000 1.058 255 W CA 0.796 58.087 57.345 -0.089 0.000 1.783 255 W CB -0.368 29.134 29.460 0.069 0.000 1.030 255 W HN 0.217 nan 8.180 nan 0.000 0.653 256 Y N 0.426 120.610 120.300 -0.194 0.000 2.429 256 Y HA 0.626 5.165 4.550 -0.018 0.000 0.342 256 Y C 0.503 175.942 175.900 -0.768 0.000 1.004 256 Y CA -0.681 57.063 58.100 -0.594 0.000 1.075 256 Y CB 1.499 39.549 38.460 -0.684 0.000 1.214 256 Y HN -0.073 nan 8.280 nan 0.000 0.455 257 A N 2.133 124.343 122.820 -1.017 0.000 2.387 257 A HA 0.909 5.219 4.320 -0.018 0.000 0.298 257 A C -1.897 174.942 177.584 -1.243 0.000 1.165 257 A CA -0.688 50.752 52.037 -0.994 0.000 0.814 257 A CB 0.935 19.399 19.000 -0.893 0.000 1.357 257 A HN 0.556 nan 8.150 nan 0.000 0.443 258 F N -0.294 119.461 119.950 -0.325 0.000 2.507 258 F HA 0.641 5.159 4.527 -0.014 0.000 0.325 258 F C 0.563 176.362 175.800 -0.002 0.000 1.116 258 F CA -0.470 57.362 58.000 -0.280 0.000 0.930 258 F CB 2.196 40.900 39.000 -0.495 0.000 1.146 258 F HN 0.646 nan 8.300 nan 0.000 0.447 259 A N 5.489 128.461 122.820 0.254 0.000 2.276 259 A HA 0.853 5.163 4.320 -0.018 0.000 0.316 259 A C -0.780 176.850 177.584 0.076 0.000 1.229 259 A CA -0.554 51.604 52.037 0.201 0.000 0.851 259 A CB 0.586 19.657 19.000 0.119 0.000 1.165 259 A HN 0.858 nan 8.150 nan 0.000 0.513 260 L N 0.257 121.549 121.223 0.116 0.000 2.359 260 L HA 0.727 5.056 4.340 -0.018 0.000 0.256 260 L C -1.504 175.425 176.870 0.099 0.000 1.026 260 L CA -1.078 53.841 54.840 0.132 0.000 0.828 260 L CB 2.269 44.479 42.059 0.252 0.000 1.406 260 L HN 0.473 nan 8.230 nan 0.000 0.413 261 N N 1.583 120.324 118.700 0.068 0.000 2.524 261 N HA 0.333 5.062 4.740 -0.018 0.000 0.261 261 N C -1.247 174.263 175.510 0.001 0.000 0.998 261 N CA -0.444 52.626 53.050 0.032 0.000 0.915 261 N CB 2.004 40.498 38.487 0.012 0.000 1.187 261 N HN 0.584 nan 8.380 nan 0.000 0.507 262 K N 0.658 121.069 120.400 0.019 0.000 2.379 262 K HA 0.255 4.564 4.320 -0.018 0.000 0.284 262 K C 1.162 177.749 176.600 -0.021 0.000 1.044 262 K CA -0.360 55.924 56.287 -0.005 0.000 0.974 262 K CB 1.032 33.551 32.500 0.032 0.000 0.962 262 K HN 0.461 nan 8.250 nan 0.000 0.474 263 G N 1.524 110.292 108.800 -0.054 0.000 2.679 263 G HA2 0.041 3.991 3.960 -0.018 0.000 0.202 263 G HA3 0.041 3.991 3.960 -0.018 0.000 0.202 263 G C -0.471 174.418 174.900 -0.018 0.000 1.566 263 G CA -0.591 44.484 45.100 -0.041 0.000 1.074 263 G HN 0.603 nan 8.290 nan 0.000 0.564 264 S N 0.647 116.338 115.700 -0.016 0.000 2.616 264 S HA 0.422 4.881 4.470 -0.018 0.000 0.277 264 S C -0.496 174.102 174.600 -0.003 0.000 1.234 264 S CA -0.632 57.566 58.200 -0.003 0.000 1.028 264 S CB 1.413 64.613 63.200 -0.001 0.000 0.988 264 S HN 0.668 nan 8.310 nan 0.000 0.522 265 D N 0.857 121.261 120.400 0.006 0.000 2.341 265 D HA 0.408 5.037 4.640 -0.018 0.000 0.235 265 D C 0.550 176.856 176.300 0.010 0.000 1.265 265 D CA -0.249 53.757 54.000 0.010 0.000 0.888 265 D CB 0.205 41.013 40.800 0.014 0.000 1.192 265 D HN 0.476 nan 8.370 nan 0.000 0.462 266 S N -1.698 114.012 115.700 0.017 0.000 4.078 266 S HA 0.752 5.211 4.470 -0.018 0.000 0.290 266 S C -0.865 173.740 174.600 0.009 0.000 1.069 266 S CA -0.120 58.092 58.200 0.020 0.000 1.246 266 S CB 0.777 64.017 63.200 0.067 0.000 1.659 266 S HN 1.030 nan 8.310 nan 0.000 0.624 267 G N 0.088 108.902 108.800 0.024 0.000 2.682 267 G HA2 0.582 4.531 3.960 -0.018 0.000 0.290 267 G HA3 0.582 4.531 3.960 -0.018 0.000 0.290 267 G C -1.787 173.128 174.900 0.025 0.000 1.425 267 G CA -0.217 44.880 45.100 -0.005 0.000 0.807 267 G HN 0.784 nan 8.290 nan 0.000 0.482 268 I N 0.719 121.275 120.570 -0.023 0.000 2.378 268 I HA 0.603 4.763 4.170 -0.018 0.000 0.291 268 I C 0.622 176.715 176.117 -0.040 0.000 0.992 268 I CA -0.992 60.291 61.300 -0.030 0.000 1.154 268 I CB 0.646 38.590 38.000 -0.093 0.000 1.315 268 I HN 0.855 nan 8.210 nan 0.000 0.448 269 I N 1.872 122.442 120.570 0.000 0.000 2.412 269 I HA 0.728 4.888 4.170 -0.018 0.000 0.296 269 I C 0.138 176.213 176.117 -0.070 0.000 0.987 269 I CA -0.133 61.134 61.300 -0.054 0.000 1.180 269 I CB 1.133 39.101 38.000 -0.053 0.000 1.340 269 I HN 0.750 nan 8.210 nan 0.000 0.455 270 T N 4.928 119.424 114.554 -0.097 0.000 2.770 270 T HA 0.669 5.009 4.350 -0.018 0.000 0.297 270 T C -0.160 174.491 174.700 -0.081 0.000 0.997 270 T CA -0.051 61.999 62.100 -0.083 0.000 0.949 270 T CB 0.343 69.169 68.868 -0.071 0.000 0.941 270 T HN 1.218 nan 8.240 nan 0.000 0.457 271 S N 2.332 117.994 115.700 -0.063 0.000 2.543 271 S HA 0.327 4.787 4.470 -0.018 0.000 0.274 271 S C -1.045 173.540 174.600 -0.027 0.000 1.149 271 S CA -0.774 57.400 58.200 -0.044 0.000 0.866 271 S CB 1.430 64.593 63.200 -0.062 0.000 1.111 271 S HN 0.465 nan 8.310 nan 0.000 0.457 272 D N 2.144 122.542 120.400 -0.004 0.000 2.342 272 D HA 0.331 4.960 4.640 -0.018 0.000 0.221 272 D C 0.728 177.035 176.300 0.013 0.000 1.101 272 D CA 0.171 54.171 54.000 -0.001 0.000 0.837 272 D CB 0.643 41.445 40.800 0.004 0.000 0.938 272 D HN 0.665 nan 8.370 nan 0.000 0.508 273 A N 2.257 125.089 122.820 0.020 0.000 2.407 273 A HA 0.407 4.716 4.320 -0.018 0.000 0.248 273 A C -2.082 175.529 177.584 0.046 0.000 1.082 273 A CA -0.947 51.113 52.037 0.037 0.000 0.785 273 A CB 0.084 19.108 19.000 0.040 0.000 1.020 273 A HN -0.068 nan 8.150 nan 0.000 0.489 274 P HA 0.208 nan 4.420 nan 0.000 0.271 274 P C -0.600 176.832 177.300 0.219 0.000 1.216 274 P CA -0.028 63.157 63.100 0.141 0.000 0.771 274 P CB 0.762 32.607 31.700 0.242 0.000 0.864 275 V N 5.022 125.015 119.914 0.133 0.000 2.461 275 V HA 0.205 4.315 4.120 -0.018 0.000 0.275 275 V C 0.797 176.963 176.094 0.120 0.000 1.047 275 V CA 0.002 62.368 62.300 0.109 0.000 0.955 275 V CB -0.155 31.652 31.823 -0.026 0.000 0.988 275 V HN 0.627 nan 8.190 nan 0.000 0.471 276 H N 3.167 122.233 119.070 -0.006 0.000 2.869 276 H HA 0.413 4.958 4.556 -0.018 0.000 0.342 276 H C 0.002 175.331 175.328 0.001 0.000 1.250 276 H CA -0.954 55.093 56.048 -0.002 0.000 1.217 276 H CB 1.960 31.726 29.762 0.007 0.000 1.917 276 H HN 0.456 nan 8.280 nan 0.000 0.586 277 N N 0.729 119.500 118.700 0.118 0.000 2.280 277 N HA 0.024 4.753 4.740 -0.018 0.000 0.192 277 N C 0.728 176.281 175.510 0.071 0.000 1.109 277 N CA 0.096 53.185 53.050 0.064 0.000 0.855 277 N CB 0.069 38.574 38.487 0.030 0.000 0.974 277 N HN 0.399 nan 8.380 nan 0.000 0.482 278 c N 0.379 119.036 118.600 0.094 0.000 2.796 278 c HA 0.262 4.821 4.570 -0.018 0.000 0.394 278 c C 0.563 174.687 174.090 0.056 0.000 1.276 278 c CA -0.964 55.403 56.329 0.064 0.000 2.038 278 c CB 0.021 42.563 42.510 0.052 0.000 2.709 278 c HN 0.215 nan 8.230 nan 0.000 0.709 279 D N -0.482 119.942 120.400 0.041 0.000 2.342 279 D HA 0.720 5.349 4.640 -0.018 0.000 0.243 279 D C -0.550 175.768 176.300 0.030 0.000 1.019 279 D CA 0.141 54.164 54.000 0.039 0.000 0.864 279 D CB 2.155 42.973 40.800 0.030 0.000 1.315 279 D HN 0.924 nan 8.370 nan 0.000 0.468 280 T N 1.146 115.716 114.554 0.028 0.000 2.889 280 T HA 0.357 4.697 4.350 -0.018 0.000 0.315 280 T C 0.423 175.121 174.700 -0.002 0.000 1.291 280 T CA -0.439 61.667 62.100 0.010 0.000 1.028 280 T CB 1.240 70.110 68.868 0.004 0.000 1.235 280 T HN 0.320 nan 8.240 nan 0.000 0.491 281 R N 0.331 120.823 120.500 -0.012 0.000 2.254 281 R HA 0.297 4.627 4.340 -0.018 0.000 0.195 281 R C 0.150 176.425 176.300 -0.042 0.000 0.957 281 R CA 0.137 56.224 56.100 -0.022 0.000 1.024 281 R CB 0.306 30.596 30.300 -0.018 0.000 0.952 281 R HN 0.465 nan 8.270 nan 0.000 0.484 282 c N 0.938 119.509 118.600 -0.047 0.000 2.446 282 c HA 0.398 4.957 4.570 -0.018 0.000 0.329 282 c C -1.275 172.758 174.090 -0.095 0.000 1.166 282 c CA -0.673 55.614 56.329 -0.069 0.000 1.341 282 c CB 1.224 43.709 42.510 -0.041 0.000 1.970 282 c HN 0.259 nan 8.230 nan 0.000 0.452 283 Q N 3.112 122.812 119.800 -0.168 0.000 2.333 283 Q HA 0.747 5.077 4.340 -0.018 0.000 0.267 283 Q C -0.090 175.763 176.000 -0.245 0.000 1.012 283 Q CA 0.057 55.730 55.803 -0.217 0.000 0.824 283 Q CB 1.891 30.402 28.738 -0.379 0.000 1.290 283 Q HN 0.908 nan 8.270 nan 0.000 0.449 284 T N 0.413 114.826 114.554 -0.234 0.000 2.930 284 T HA 0.604 4.943 4.350 -0.018 0.000 0.290 284 T C -2.061 172.395 174.700 -0.406 0.000 1.052 284 T CA -2.156 59.737 62.100 -0.344 0.000 1.017 284 T CB 1.368 70.056 68.868 -0.299 0.000 1.137 284 T HN 0.405 nan 8.240 nan 0.000 0.511 285 P HA -0.068 nan 4.420 nan 0.000 0.218 285 P C 1.120 178.183 177.300 -0.394 0.000 1.148 285 P CA 1.162 63.950 63.100 -0.519 0.000 0.822 285 P CB -0.023 31.245 31.700 -0.721 0.000 0.784 286 H N -1.752 117.093 119.070 -0.374 0.000 2.497 286 H HA 0.372 4.923 4.556 -0.008 0.000 0.282 286 H C 1.425 176.477 175.328 -0.460 0.000 1.003 286 H CA 1.268 57.050 56.048 -0.443 0.000 1.307 286 H CB -0.071 29.282 29.762 -0.681 0.000 1.437 286 H HN 0.133 nan 8.280 nan 0.000 0.544 287 G N -1.003 107.634 108.800 -0.271 0.000 2.313 287 G HA2 0.438 4.388 3.960 -0.018 0.000 0.296 287 G HA3 0.438 4.388 3.960 -0.018 0.000 0.296 287 G C -1.496 173.393 174.900 -0.018 0.000 1.356 287 G CA -0.355 44.729 45.100 -0.026 0.000 0.833 287 G HN 0.383 nan 8.290 nan 0.000 0.552 288 A N -0.460 122.384 122.820 0.040 0.000 2.316 288 A HA 0.772 5.081 4.320 -0.018 0.000 0.284 288 A C 0.089 177.703 177.584 0.050 0.000 1.115 288 A CA -0.397 51.648 52.037 0.014 0.000 0.812 288 A CB 0.451 19.459 19.000 0.013 0.000 1.064 288 A HN 0.844 nan 8.150 nan 0.000 0.489 289 L N 2.549 123.788 121.223 0.027 0.000 2.264 289 L HA 0.241 4.571 4.340 -0.018 0.000 0.289 289 L C 0.625 177.510 176.870 0.024 0.000 1.044 289 L CA -0.647 54.219 54.840 0.043 0.000 0.807 289 L CB 0.927 43.010 42.059 0.040 0.000 1.192 289 L HN 0.804 nan 8.230 nan 0.000 0.425 290 N N 2.421 121.137 118.700 0.026 0.000 3.103 290 N HA -0.001 4.728 4.740 -0.018 0.000 0.305 290 N C -0.841 174.675 175.510 0.010 0.000 1.232 290 N CA 0.189 53.248 53.050 0.014 0.000 1.190 290 N CB 0.317 38.812 38.487 0.012 0.000 1.461 290 N HN 0.439 nan 8.380 nan 0.000 0.538 291 S N -0.074 115.629 115.700 0.005 0.000 2.456 291 S HA 0.339 4.798 4.470 -0.018 0.000 0.316 291 S C 0.591 175.181 174.600 -0.017 0.000 1.089 291 S CA -0.692 57.507 58.200 -0.001 0.000 1.101 291 S CB 1.070 64.275 63.200 0.008 0.000 0.995 291 S HN 0.541 nan 8.310 nan 0.000 0.468 292 S N 2.692 118.378 115.700 -0.023 0.000 2.787 292 S HA 0.357 4.817 4.470 -0.018 0.000 0.255 292 S C 0.184 174.752 174.600 -0.053 0.000 1.051 292 S CA -0.402 57.777 58.200 -0.034 0.000 1.124 292 S CB -0.121 63.065 63.200 -0.023 0.000 1.104 292 S HN 0.501 nan 8.310 nan 0.000 0.623 293 L N 1.721 122.913 121.223 -0.052 0.000 2.421 293 L HA 0.400 4.729 4.340 -0.018 0.000 0.263 293 L C -1.691 175.075 176.870 -0.174 0.000 1.122 293 L CA -2.225 52.567 54.840 -0.079 0.000 0.804 293 L CB 0.679 42.725 42.059 -0.022 0.000 1.150 293 L HN -0.064 nan 8.230 nan 0.000 0.457 294 P HA -0.005 nan 4.420 nan 0.000 0.220 294 P C -0.588 176.216 177.300 -0.827 0.000 1.152 294 P CA 1.159 63.816 63.100 -0.739 0.000 0.812 294 P CB 0.257 31.205 31.700 -1.254 0.000 0.792 295 F N -0.685 119.270 119.950 0.008 0.000 2.563 295 F HA 0.543 5.055 4.527 -0.024 0.000 0.316 295 F C 0.134 175.947 175.800 0.021 0.000 1.076 295 F CA -1.115 56.889 58.000 0.006 0.000 0.921 295 F CB 1.690 40.679 39.000 -0.018 0.000 1.209 295 F HN -0.295 nan 8.300 nan 0.000 0.462 296 Q N 0.204 120.138 119.800 0.224 0.000 2.421 296 Q HA 0.492 4.821 4.340 -0.018 0.000 0.280 296 Q C -1.013 175.095 176.000 0.181 0.000 1.085 296 Q CA -0.942 54.972 55.803 0.184 0.000 0.807 296 Q CB 1.876 30.720 28.738 0.177 0.000 1.405 296 Q HN 0.528 nan 8.270 nan 0.000 0.419 297 N N 0.263 119.069 118.700 0.177 0.000 2.241 297 N HA 0.101 4.830 4.740 -0.018 0.000 0.238 297 N C -0.177 175.542 175.510 0.347 0.000 1.244 297 N CA -0.109 53.056 53.050 0.192 0.000 0.880 297 N CB 0.368 38.880 38.487 0.042 0.000 1.179 297 N HN 0.335 nan 8.380 nan 0.000 0.513 298 V N -0.210 119.897 119.914 0.320 0.000 2.283 298 V HA -0.044 4.066 4.120 -0.018 0.000 0.243 298 V C 0.481 176.740 176.094 0.275 0.000 1.039 298 V CA 1.428 63.900 62.300 0.287 0.000 1.016 298 V CB -0.645 31.328 31.823 0.251 0.000 0.650 298 V HN 0.601 nan 8.190 nan 0.000 0.449 299 H N -1.096 117.993 119.070 0.032 0.000 3.151 299 H HA 0.187 4.718 4.556 -0.041 0.000 0.333 299 H C -2.399 172.541 175.328 -0.647 0.000 1.093 299 H CA -0.923 54.962 56.048 -0.272 0.000 1.342 299 H CB 2.513 32.129 29.762 -0.244 0.000 1.983 299 H HN -0.089 nan 8.280 nan 0.000 0.503 300 P HA -0.059 nan 4.420 nan 0.000 0.218 300 P C 0.631 177.786 177.300 -0.241 0.000 1.149 300 P CA 0.532 63.030 63.100 -1.003 0.000 0.817 300 P CB 0.657 31.839 31.700 -0.862 0.000 0.785 301 I N 1.662 122.288 120.570 0.093 0.000 2.291 301 I HA 0.250 4.409 4.170 -0.018 0.000 0.290 301 I C 0.695 176.752 176.117 -0.100 0.000 1.050 301 I CA -0.286 61.026 61.300 0.020 0.000 1.245 301 I CB -0.062 37.962 38.000 0.041 0.000 1.405 301 I HN 0.169 nan 8.210 nan 0.000 0.478 302 T N 2.215 116.704 114.554 -0.108 0.000 2.901 302 T HA 0.823 5.162 4.350 -0.018 0.000 0.293 302 T C -0.608 174.000 174.700 -0.153 0.000 1.084 302 T CA -0.659 61.352 62.100 -0.149 0.000 1.008 302 T CB 1.907 70.719 68.868 -0.095 0.000 1.170 302 T HN 0.281 nan 8.240 nan 0.000 0.509 303 I N 0.786 121.235 120.570 -0.202 0.000 2.466 303 I HA 0.918 5.078 4.170 -0.018 0.000 0.289 303 I C 0.933 176.943 176.117 -0.179 0.000 1.026 303 I CA 0.299 61.477 61.300 -0.204 0.000 1.078 303 I CB 0.361 38.171 38.000 -0.317 0.000 1.249 303 I HN 1.608 nan 8.210 nan 0.000 0.429 304 G N 4.401 113.131 108.800 -0.116 0.000 2.306 304 G HA2 -0.020 3.929 3.960 -0.018 0.000 0.262 304 G HA3 -0.020 3.929 3.960 -0.018 0.000 0.262 304 G C -0.731 174.136 174.900 -0.055 0.000 1.263 304 G CA -0.787 44.262 45.100 -0.085 0.000 1.088 304 G HN 0.750 nan 8.290 nan 0.000 0.489 305 E N 0.132 120.306 120.200 -0.044 0.000 1.986 305 E HA 0.491 4.830 4.350 -0.018 0.000 0.264 305 E C -0.390 176.192 176.600 -0.031 0.000 1.023 305 E CA -0.299 56.082 56.400 -0.032 0.000 0.834 305 E CB 0.629 30.313 29.700 -0.027 0.000 1.111 305 E HN 0.591 nan 8.360 nan 0.000 0.417 306 c N 3.775 122.360 118.600 -0.025 0.000 2.391 306 c HA 0.469 5.028 4.570 -0.018 0.000 0.339 306 c C -1.941 172.146 174.090 -0.005 0.000 1.205 306 c CA -1.820 54.501 56.329 -0.013 0.000 1.937 306 c CB 0.592 43.098 42.510 -0.006 0.000 2.341 306 c HN 0.577 nan 8.230 nan 0.000 0.516 307 P HA 0.138 nan 4.420 nan 0.000 0.268 307 P C -0.778 176.555 177.300 0.054 0.000 1.208 307 P CA -0.088 63.003 63.100 -0.014 0.000 0.777 307 P CB 0.414 32.117 31.700 0.005 0.000 0.875 308 K N 1.635 122.073 120.400 0.063 0.000 2.416 308 K HA 0.093 4.402 4.320 -0.018 0.000 0.283 308 K C -0.348 176.392 176.600 0.234 0.000 1.037 308 K CA 0.032 56.417 56.287 0.163 0.000 0.995 308 K CB -0.563 32.061 32.500 0.207 0.000 0.938 308 K HN 0.333 nan 8.250 nan 0.000 0.475 309 Y N 3.117 123.472 120.300 0.092 0.000 2.526 309 Y HA 0.284 4.834 4.550 -0.000 0.000 0.330 309 Y C -0.319 175.625 175.900 0.073 0.000 1.156 309 Y CA 0.118 58.264 58.100 0.077 0.000 1.419 309 Y CB 0.460 38.945 38.460 0.042 0.000 1.250 309 Y HN 0.299 nan 8.280 nan 0.000 0.540 310 V N 7.180 126.665 119.914 -0.715 0.000 3.049 310 V HA 0.257 4.366 4.120 -0.018 0.000 0.309 310 V C -0.044 175.646 176.094 -0.674 0.000 1.148 310 V CA -1.218 60.761 62.300 -0.536 0.000 0.990 310 V CB 2.435 34.109 31.823 -0.249 0.000 1.039 310 V HN 0.775 nan 8.190 nan 0.000 0.430 311 K N 1.427 121.570 120.400 -0.430 0.000 2.469 311 K HA 0.270 4.579 4.320 -0.018 0.000 0.201 311 K C 0.443 176.938 176.600 -0.175 0.000 1.028 311 K CA -0.082 56.032 56.287 -0.288 0.000 1.170 311 K CB 0.429 32.822 32.500 -0.179 0.000 0.874 311 K HN 0.644 nan 8.250 nan 0.000 0.507 312 S N 0.048 115.639 115.700 -0.181 0.000 2.614 312 S HA 0.030 4.490 4.470 -0.018 0.000 0.265 312 S C 1.331 175.885 174.600 -0.076 0.000 1.303 312 S CA -0.206 57.919 58.200 -0.125 0.000 1.000 312 S CB 1.385 64.496 63.200 -0.147 0.000 0.935 312 S HN 0.426 nan 8.310 nan 0.000 0.551 313 T N -2.272 112.251 114.554 -0.052 0.000 2.975 313 T HA 0.317 4.657 4.350 -0.018 0.000 0.261 313 T C -0.040 174.650 174.700 -0.017 0.000 0.984 313 T CA -0.305 61.781 62.100 -0.025 0.000 0.911 313 T CB -0.118 68.739 68.868 -0.019 0.000 1.127 313 T HN 0.551 nan 8.240 nan 0.000 0.514 314 K N 0.891 121.273 120.400 -0.029 0.000 2.571 314 K HA 0.509 4.818 4.320 -0.018 0.000 0.252 314 K C -1.941 174.641 176.600 -0.030 0.000 0.956 314 K CA -0.759 55.517 56.287 -0.019 0.000 0.822 314 K CB 1.518 34.008 32.500 -0.016 0.000 1.286 314 K HN 0.190 nan 8.250 nan 0.000 0.439 315 L N 4.674 125.891 121.223 -0.010 0.000 2.625 315 L HA 0.381 4.710 4.340 -0.018 0.000 0.255 315 L C -0.339 176.545 176.870 0.023 0.000 1.493 315 L CA -0.598 54.235 54.840 -0.012 0.000 0.796 315 L CB 1.059 43.108 42.059 -0.016 0.000 1.064 315 L HN 0.503 nan 8.230 nan 0.000 0.516 316 R N 2.201 122.710 120.500 0.014 0.000 2.265 316 R HA 0.477 4.806 4.340 -0.018 0.000 0.314 316 R C -0.415 175.899 176.300 0.024 0.000 1.053 316 R CA -0.227 55.887 56.100 0.023 0.000 0.931 316 R CB 1.045 31.355 30.300 0.016 0.000 1.024 316 R HN 0.339 nan 8.270 nan 0.000 0.457 317 M N 4.893 124.515 119.600 0.035 0.000 2.101 317 M HA 0.394 4.863 4.480 -0.018 0.000 0.340 317 M C -0.728 175.594 176.300 0.036 0.000 1.057 317 M CA -0.474 54.847 55.300 0.035 0.000 0.984 317 M CB 1.467 34.094 32.600 0.046 0.000 1.560 317 M HN 0.817 nan 8.290 nan 0.000 0.435 318 A N 3.403 126.242 122.820 0.031 0.000 2.540 318 A HA 0.304 4.614 4.320 -0.018 0.000 0.239 318 A C 0.924 178.534 177.584 0.043 0.000 1.061 318 A CA 0.586 52.647 52.037 0.039 0.000 0.758 318 A CB -0.135 18.882 19.000 0.029 0.000 0.991 318 A HN 0.987 nan 8.150 nan 0.000 0.502 319 T N -0.095 114.497 114.554 0.063 0.000 2.964 319 T HA 0.403 4.742 4.350 -0.018 0.000 0.250 319 T C 0.957 175.691 174.700 0.058 0.000 0.982 319 T CA 0.702 62.831 62.100 0.048 0.000 0.959 319 T CB -0.247 68.647 68.868 0.043 0.000 1.141 319 T HN 1.080 nan 8.240 nan 0.000 0.494 320 G N 1.944 110.823 108.800 0.132 0.000 2.583 320 G HA2 0.681 4.631 3.960 -0.018 0.000 0.280 320 G HA3 0.681 4.631 3.960 -0.018 0.000 0.280 320 G C -0.308 174.661 174.900 0.116 0.000 1.376 320 G CA -0.965 44.247 45.100 0.188 0.000 1.043 320 G HN 0.678 nan 8.290 nan 0.000 0.538 321 L N -2.450 118.852 121.223 0.133 0.000 2.397 321 L HA 0.726 5.055 4.340 -0.018 0.000 0.266 321 L C 0.740 177.631 176.870 0.034 0.000 1.040 321 L CA -1.275 53.594 54.840 0.048 0.000 0.800 321 L CB 0.936 43.001 42.059 0.010 0.000 1.324 321 L HN 0.429 nan 8.230 nan 0.000 0.469 322 R N 1.423 121.909 120.500 -0.023 0.000 2.484 322 R HA 0.003 4.333 4.340 -0.018 0.000 0.293 322 R C -0.465 175.846 176.300 0.018 0.000 1.023 322 R CA -0.050 56.040 56.100 -0.016 0.000 1.037 322 R CB 0.080 30.352 30.300 -0.046 0.000 0.951 322 R HN 0.746 nan 8.270 nan 0.000 0.418 323 N N 3.844 122.559 118.700 0.024 0.000 2.415 323 N HA 0.098 4.827 4.740 -0.018 0.000 0.246 323 N C -1.397 174.133 175.510 0.035 0.000 1.078 323 N CA -0.267 52.799 53.050 0.027 0.000 0.942 323 N CB 1.134 39.616 38.487 -0.007 0.000 1.140 323 N HN 0.307 nan 8.380 nan 0.000 0.501 324 V N 6.769 126.730 119.914 0.079 0.000 2.260 324 V HA 0.282 4.392 4.120 -0.018 0.000 0.263 324 V C -1.514 174.600 176.094 0.033 0.000 1.036 324 V CA -0.967 61.381 62.300 0.081 0.000 0.874 324 V CB 0.955 32.885 31.823 0.178 0.000 1.116 324 V HN 0.594 nan 8.190 nan 0.000 0.454 325 P HA 0.150 nan 4.420 nan 0.000 0.218 325 P C 0.817 178.094 177.300 -0.037 0.000 1.152 325 P CA 1.386 64.460 63.100 -0.043 0.000 0.826 325 P CB 0.129 31.800 31.700 -0.047 0.000 0.790 326 S N -0.373 115.314 115.700 -0.021 0.000 3.388 326 S HA -0.184 4.275 4.470 -0.018 0.000 0.569 326 S C 0.218 174.804 174.600 -0.024 0.000 0.676 326 S CA 0.284 58.472 58.200 -0.019 0.000 1.373 326 S CB -1.599 61.589 63.200 -0.021 0.000 1.106 326 S HN 0.268 nan 8.310 nan 0.000 0.833 327 R N 0.000 120.489 120.500 -0.019 0.000 2.786 327 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 327 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 327 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535