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 2pwf_1_A DATA FIRST_RESID 3 DATA SEQUENCE GAPWWKSAVF YQVYPRSFKD TNGDGIGDFK GLTEKLDYLK GLGIDAIWIN DATA SEQUENCE PHYASPNTDN GYDISDYREV MKEYGTMEDF DRLMAELKKR GMRLMVDVVI DATA SEQUENCE NHSSDQHEWF KSSRASKDNP YRDYYFWRDG KDGHEPNNYP SFFGGSAWEK DATA SEQUENCE DPVTGQYYLH YFGRQQPDLN WDTPKLREEL YAMLRFWLDK GVSGMRFATV DATA SEQUENCE ATYSKTPGFP DLTPEQMKNF AEAYTQGPNL HRYLQEMHEK VFDHYDAVTA DATA SEQUENCE GEIFGAPLNQ VPLFIDSRRK ELDMAFTFDL IRYDRALDRW HTIPRTLADF DATA SEQUENCE RQTIDKVDAI AGEYGWNTFF LGNHDNPRAV SHFGDDRPQW REASAKALAT DATA SEQUENCE VTLTQRGTPF IFQGDELGMT NYPFKTLQDF DDIEVKGFFQ DYVETGKATA DATA SEQUENCE EELLTNVALT SRDNARTPFQ WDDSANAGFT TGKPWLKVNP NYTEINAARE DATA SEQUENCE IGDPKSVYSF YRNLISIRHE TPALSTGSYR DIDPSNADVY AYTRSQDGET DATA SEQUENCE YLVVVNFKAE PRSFTLPDGM HIAETLIESS SPAAPAAGAA SLELQPWQSG DATA SEQUENCE IYKVK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 3 G C 0.000 174.815 174.900 -0.142 0.000 0.946 3 G CA 0.000 45.052 45.100 -0.079 0.000 0.502 4 A N 0.716 123.417 122.820 -0.199 0.000 2.337 4 A HA 0.926 5.248 4.320 0.004 0.000 0.329 4 A C -2.220 175.111 177.584 -0.422 0.000 1.146 4 A CA -1.335 50.487 52.037 -0.359 0.000 0.800 4 A CB 0.612 19.366 19.000 -0.409 0.000 1.220 4 A HN 0.543 nan 8.150 nan 0.000 0.472 5 P HA -0.027 nan 4.420 nan 0.000 0.268 5 P C 1.060 177.919 177.300 -0.735 0.000 1.208 5 P CA -0.331 62.304 63.100 -0.775 0.000 0.777 5 P CB 0.310 31.119 31.700 -1.484 0.000 0.875 6 W N 3.273 124.403 121.300 -0.284 0.000 2.350 6 W HA -0.155 4.507 4.660 0.004 0.000 0.289 6 W C 1.345 177.862 176.519 -0.004 0.000 1.215 6 W CA 1.014 58.303 57.345 -0.094 0.000 1.236 6 W CB -1.504 27.979 29.460 0.039 0.000 1.130 6 W HN 0.534 nan 8.180 nan 0.000 0.541 7 W N 1.771 122.348 121.300 -1.205 0.000 2.465 7 W HA 0.031 4.693 4.660 0.004 0.000 0.268 7 W C 1.511 177.863 176.519 -0.278 0.000 1.242 7 W CA 0.792 57.552 57.345 -0.975 0.000 1.248 7 W CB -1.317 27.427 29.460 -1.195 0.000 1.118 7 W HN -0.038 nan 8.180 nan 0.000 0.587 8 K N 1.265 121.268 120.400 -0.663 0.000 2.288 8 K HA -0.063 4.260 4.320 0.004 0.000 0.201 8 K C 1.665 178.258 176.600 -0.012 0.000 1.048 8 K CA 1.601 57.586 56.287 -0.505 0.000 0.956 8 K CB -0.139 31.595 32.500 -1.277 0.000 0.746 8 K HN 0.114 nan 8.250 nan 0.000 0.461 9 S N -0.602 115.101 115.700 0.006 0.000 2.663 9 S HA 0.361 4.834 4.470 0.004 0.000 0.243 9 S C 0.276 175.034 174.600 0.263 0.000 1.009 9 S CA -0.799 57.487 58.200 0.143 0.000 0.988 9 S CB 0.630 63.875 63.200 0.074 0.000 0.896 9 S HN 0.162 nan 8.310 nan 0.000 0.502 10 A N 1.127 124.145 122.820 0.329 0.000 2.302 10 A HA 0.738 5.060 4.320 0.004 0.000 0.285 10 A C -0.238 177.590 177.584 0.408 0.000 1.105 10 A CA -0.547 51.737 52.037 0.412 0.000 0.816 10 A CB 0.775 20.099 19.000 0.541 0.000 1.067 10 A HN 0.406 nan 8.150 nan 0.000 0.489 11 V N 2.051 122.170 119.914 0.341 0.000 2.409 11 V HA 0.415 4.537 4.120 0.004 0.000 0.291 11 V C -0.902 175.320 176.094 0.214 0.000 1.020 11 V CA -0.165 62.300 62.300 0.274 0.000 0.848 11 V CB 0.709 32.631 31.823 0.165 0.000 0.990 11 V HN 0.710 nan 8.190 nan 0.000 0.430 12 F N 3.806 123.716 119.950 -0.067 0.000 2.403 12 F HA 0.597 5.127 4.527 0.004 0.000 0.326 12 F C -0.318 175.529 175.800 0.079 0.000 1.081 12 F CA -0.636 57.264 58.000 -0.167 0.000 1.041 12 F CB 1.403 39.791 39.000 -1.019 0.000 1.234 12 F HN 0.456 nan 8.300 nan 0.000 0.503 13 Y N 1.957 122.392 120.300 0.225 0.000 2.406 13 Y HA 0.317 4.869 4.550 0.004 0.000 0.340 13 Y C -0.739 175.328 175.900 0.278 0.000 0.975 13 Y CA -0.854 57.379 58.100 0.221 0.000 1.056 13 Y CB 1.378 39.898 38.460 0.100 0.000 1.210 13 Y HN 0.550 nan 8.280 nan 0.000 0.448 14 Q N 5.426 125.321 119.800 0.157 0.000 2.303 14 Q HA 0.575 4.918 4.340 0.004 0.000 0.257 14 Q C -1.788 174.084 176.000 -0.214 0.000 0.941 14 Q CA -0.656 55.199 55.803 0.087 0.000 0.931 14 Q CB 1.237 30.076 28.738 0.168 0.000 1.215 14 Q HN 0.633 nan 8.270 nan 0.000 0.437 15 V N 5.211 125.002 119.914 -0.205 0.000 2.398 15 V HA 0.159 4.281 4.120 0.004 0.000 0.286 15 V C -0.964 174.984 176.094 -0.244 0.000 1.026 15 V CA -0.656 61.453 62.300 -0.318 0.000 0.868 15 V CB 1.103 32.659 31.823 -0.444 0.000 0.982 15 V HN 0.701 nan 8.190 nan 0.000 0.443 16 Y N 8.613 128.763 120.300 -0.249 0.000 2.700 16 Y HA 0.385 4.937 4.550 0.004 0.000 0.333 16 Y C -1.778 174.066 175.900 -0.093 0.000 1.036 16 Y CA -2.652 55.378 58.100 -0.117 0.000 1.287 16 Y CB 1.356 39.883 38.460 0.110 0.000 1.132 16 Y HN 0.535 nan 8.280 nan 0.000 0.510 17 P HA -0.292 nan 4.420 nan 0.000 0.218 17 P C 1.516 178.595 177.300 -0.369 0.000 1.154 17 P CA 1.898 64.706 63.100 -0.487 0.000 0.872 17 P CB 0.174 31.244 31.700 -1.051 0.000 0.790 18 R N -0.354 119.865 120.500 -0.467 0.000 2.139 18 R HA -0.087 4.256 4.340 0.004 0.000 0.243 18 R C 0.837 177.285 176.300 0.246 0.000 1.145 18 R CA 1.780 57.750 56.100 -0.216 0.000 0.976 18 R CB -0.340 29.652 30.300 -0.514 0.000 0.866 18 R HN 0.128 nan 8.270 nan 0.000 0.449 19 S N -0.577 115.376 115.700 0.422 0.000 2.664 19 S HA 0.129 4.601 4.470 0.004 0.000 0.245 19 S C -0.013 174.874 174.600 0.479 0.000 1.019 19 S CA -0.662 57.830 58.200 0.488 0.000 0.996 19 S CB 0.323 63.858 63.200 0.560 0.000 0.878 19 S HN 0.244 nan 8.310 nan 0.000 0.493 20 F N 2.583 122.783 119.950 0.417 0.000 2.289 20 F HA 0.531 5.061 4.527 0.005 0.000 0.280 20 F C 0.378 176.606 175.800 0.714 0.000 1.045 20 F CA 0.627 58.868 58.000 0.403 0.000 1.236 20 F CB 0.347 39.455 39.000 0.180 0.000 1.116 20 F HN -0.030 nan 8.300 nan 0.000 0.550 21 K N 0.714 121.403 120.400 0.482 0.000 2.588 21 K HA 0.236 4.559 4.320 0.004 0.000 0.250 21 K C -2.200 174.309 176.600 -0.152 0.000 0.972 21 K CA -0.519 55.819 56.287 0.084 0.000 0.821 21 K CB 1.123 33.451 32.500 -0.286 0.000 1.249 21 K HN 0.070 nan 8.250 nan 0.000 0.442 22 D N 1.865 121.949 120.400 -0.526 0.000 2.233 22 D HA 0.271 4.914 4.640 0.004 0.000 0.240 22 D C 0.167 176.273 176.300 -0.322 0.000 1.074 22 D CA -0.363 53.363 54.000 -0.456 0.000 0.838 22 D CB 1.549 41.918 40.800 -0.718 0.000 1.124 22 D HN 0.587 nan 8.370 nan 0.000 0.475 23 T N 0.080 114.513 114.554 -0.201 0.000 3.044 23 T HA 0.090 4.443 4.350 0.004 0.000 0.260 23 T C 0.690 175.320 174.700 -0.116 0.000 1.019 23 T CA -0.390 61.615 62.100 -0.158 0.000 0.921 23 T CB -0.218 68.579 68.868 -0.120 0.000 1.053 23 T HN 0.417 nan 8.240 nan 0.000 0.533 24 N N 0.625 119.259 118.700 -0.110 0.000 2.240 24 N HA 0.212 4.955 4.740 0.004 0.000 0.240 24 N C 1.285 176.752 175.510 -0.072 0.000 1.277 24 N CA 0.189 53.194 53.050 -0.075 0.000 0.873 24 N CB 0.067 38.524 38.487 -0.049 0.000 1.222 24 N HN 0.430 nan 8.380 nan 0.000 0.507 25 G N 2.127 110.867 108.800 -0.100 0.000 2.187 25 G HA2 -0.355 3.607 3.960 0.004 0.000 0.261 25 G HA3 -0.355 3.607 3.960 0.004 0.000 0.261 25 G C 0.387 175.261 174.900 -0.044 0.000 1.000 25 G CA 0.809 45.862 45.100 -0.080 0.000 0.718 25 G HN 0.659 nan 8.290 nan 0.000 0.519 26 D N -0.395 119.983 120.400 -0.036 0.000 2.340 26 D HA 0.326 4.969 4.640 0.004 0.000 0.220 26 D C 1.781 178.112 176.300 0.052 0.000 1.039 26 D CA 0.565 54.568 54.000 0.005 0.000 0.866 26 D CB -0.663 40.138 40.800 0.002 0.000 0.913 26 D HN 1.532 nan 8.370 nan 0.000 0.523 27 G N 0.246 109.067 108.800 0.035 0.000 2.143 27 G HA2 -0.253 3.709 3.960 0.004 0.000 0.249 27 G HA3 -0.253 3.709 3.960 0.004 0.000 0.249 27 G C 0.058 175.178 174.900 0.367 0.000 0.981 27 G CA 0.316 45.519 45.100 0.171 0.000 0.665 27 G HN 0.457 nan 8.290 nan 0.000 0.528 28 I N 0.827 121.501 120.570 0.173 0.000 2.466 28 I HA 0.546 4.719 4.170 0.004 0.000 0.289 28 I C 1.101 177.278 176.117 0.100 0.000 1.026 28 I CA -0.693 60.745 61.300 0.231 0.000 1.078 28 I CB 1.903 39.944 38.000 0.068 0.000 1.249 28 I HN 0.145 nan 8.210 nan 0.000 0.429 29 G N 3.652 112.603 108.800 0.252 0.000 2.630 29 G HA2 0.369 4.332 3.960 0.004 0.000 0.236 29 G HA3 0.369 4.332 3.960 0.004 0.000 0.236 29 G C -0.880 173.958 174.900 -0.103 0.000 1.248 29 G CA 0.090 45.247 45.100 0.094 0.000 0.844 29 G HN 0.791 nan 8.290 nan 0.000 0.588 30 D N -1.647 118.665 120.400 -0.146 0.000 2.677 30 D HA 0.385 5.028 4.640 0.004 0.000 0.298 30 D C 0.321 176.541 176.300 -0.135 0.000 1.250 30 D CA -0.834 53.035 54.000 -0.217 0.000 0.888 30 D CB 0.361 41.125 40.800 -0.061 0.000 1.397 30 D HN 0.139 nan 8.370 nan 0.000 0.461 31 F N 0.258 120.188 119.950 -0.034 0.000 2.134 31 F HA 0.022 4.551 4.527 0.004 0.000 0.299 31 F C 2.153 177.933 175.800 -0.033 0.000 1.097 31 F CA 1.056 59.040 58.000 -0.027 0.000 1.264 31 F CB -0.610 38.418 39.000 0.047 0.000 1.001 31 F HN 0.306 nan 8.300 nan 0.000 0.479 32 K N -0.317 120.184 120.400 0.168 0.000 2.147 32 K HA -0.092 4.230 4.320 0.004 0.000 0.205 32 K C 2.397 178.997 176.600 -0.001 0.000 1.049 32 K CA 1.078 57.400 56.287 0.058 0.000 0.936 32 K CB -0.748 31.767 32.500 0.024 0.000 0.722 32 K HN 0.372 nan 8.250 nan 0.000 0.446 33 G N 1.409 110.201 108.800 -0.013 0.000 2.394 33 G HA2 -0.208 3.755 3.960 0.004 0.000 0.215 33 G HA3 -0.208 3.755 3.960 0.004 0.000 0.215 33 G C 1.414 176.317 174.900 0.006 0.000 1.165 33 G CA 0.250 45.304 45.100 -0.075 0.000 0.784 33 G HN 0.162 nan 8.290 nan 0.000 0.535 34 L N 1.247 122.559 121.223 0.147 0.000 2.046 34 L HA -0.006 4.336 4.340 0.004 0.000 0.208 34 L C 2.760 179.697 176.870 0.112 0.000 1.077 34 L CA 2.674 57.667 54.840 0.256 0.000 0.747 34 L CB -1.142 41.010 42.059 0.154 0.000 0.896 34 L HN 0.165 nan 8.230 nan 0.000 0.432 35 T N -0.479 114.101 114.554 0.042 0.000 2.720 35 T HA -0.205 4.147 4.350 0.004 0.000 0.268 35 T C 1.719 176.400 174.700 -0.031 0.000 1.037 35 T CA 1.755 63.847 62.100 -0.013 0.000 1.144 35 T CB -0.295 68.555 68.868 -0.031 0.000 0.864 35 T HN 0.476 nan 8.240 nan 0.000 0.444 36 E N 0.418 120.583 120.200 -0.058 0.000 2.204 36 E HA -0.087 4.266 4.350 0.004 0.000 0.195 36 E C 1.437 177.960 176.600 -0.128 0.000 0.990 36 E CA 0.670 57.003 56.400 -0.112 0.000 0.821 36 E CB 0.141 29.734 29.700 -0.179 0.000 0.750 36 E HN 0.208 nan 8.360 nan 0.000 0.477 37 K N 0.319 120.666 120.400 -0.088 0.000 2.437 37 K HA 0.139 4.462 4.320 0.004 0.000 0.205 37 K C 1.423 178.102 176.600 0.131 0.000 1.026 37 K CA -0.004 56.265 56.287 -0.029 0.000 1.153 37 K CB 0.434 32.890 32.500 -0.073 0.000 0.863 37 K HN 0.186 nan 8.250 nan 0.000 0.502 38 L N 0.448 121.702 121.223 0.052 0.000 2.156 38 L HA -0.140 4.203 4.340 0.004 0.000 0.208 38 L C 1.408 178.293 176.870 0.026 0.000 1.095 38 L CA 0.993 55.849 54.840 0.026 0.000 0.770 38 L CB -0.180 41.865 42.059 -0.023 0.000 0.914 38 L HN 0.093 nan 8.230 nan 0.000 0.439 39 D N -0.644 119.777 120.400 0.035 0.000 2.178 39 D HA -0.224 4.419 4.640 0.004 0.000 0.202 39 D C 1.850 178.203 176.300 0.088 0.000 0.974 39 D CA 1.107 55.130 54.000 0.039 0.000 0.841 39 D CB -0.052 40.766 40.800 0.029 0.000 0.953 39 D HN 0.318 nan 8.370 nan 0.000 0.478 40 Y N 1.567 121.884 120.300 0.028 0.000 2.145 40 Y HA -0.158 4.395 4.550 0.004 0.000 0.286 40 Y C 2.118 178.068 175.900 0.083 0.000 1.145 40 Y CA 1.380 59.534 58.100 0.089 0.000 1.148 40 Y CB -0.498 38.061 38.460 0.165 0.000 0.981 40 Y HN -0.109 nan 8.280 nan 0.000 0.507 41 L N 0.084 121.238 121.223 -0.115 0.000 2.109 41 L HA -0.134 4.208 4.340 0.004 0.000 0.207 41 L C 2.449 179.204 176.870 -0.191 0.000 1.086 41 L CA 1.539 56.193 54.840 -0.311 0.000 0.760 41 L CB -0.598 41.283 42.059 -0.297 0.000 0.910 41 L HN 0.090 nan 8.230 nan 0.000 0.437 42 K N 0.976 121.319 120.400 -0.097 0.000 2.057 42 K HA -0.111 4.212 4.320 0.004 0.000 0.207 42 K C 1.997 178.574 176.600 -0.039 0.000 1.049 42 K CA 1.617 57.869 56.287 -0.058 0.000 0.931 42 K CB -0.783 31.694 32.500 -0.037 0.000 0.714 42 K HN 0.190 nan 8.250 nan 0.000 0.440 43 G N 0.767 109.548 108.800 -0.031 0.000 2.422 43 G HA2 -0.231 3.731 3.960 0.004 0.000 0.218 43 G HA3 -0.231 3.731 3.960 0.004 0.000 0.218 43 G C 1.386 176.294 174.900 0.013 0.000 1.146 43 G CA 0.945 46.055 45.100 0.016 0.000 0.769 43 G HN 0.344 nan 8.290 nan 0.000 0.547 44 L N 0.752 121.931 121.223 -0.074 0.000 2.201 44 L HA 0.242 4.585 4.340 0.004 0.000 0.212 44 L C 1.975 178.812 176.870 -0.055 0.000 1.105 44 L CA 2.011 56.785 54.840 -0.110 0.000 0.775 44 L CB -0.211 41.722 42.059 -0.209 0.000 0.913 44 L HN 0.526 nan 8.230 nan 0.000 0.440 45 G N -1.374 107.416 108.800 -0.016 0.000 2.148 45 G HA2 -0.157 3.806 3.960 0.004 0.000 0.157 45 G HA3 -0.157 3.806 3.960 0.004 0.000 0.157 45 G C 0.078 175.054 174.900 0.126 0.000 1.012 45 G CA -0.077 45.068 45.100 0.076 0.000 0.677 45 G HN 0.135 nan 8.290 nan 0.000 0.506 46 I N 1.841 122.430 120.570 0.032 0.000 2.533 46 I HA 0.187 4.360 4.170 0.004 0.000 0.284 46 I C 0.910 177.032 176.117 0.009 0.000 1.109 46 I CA -0.147 61.174 61.300 0.036 0.000 1.412 46 I CB 0.808 38.782 38.000 -0.043 0.000 1.396 46 I HN 0.067 nan 8.210 nan 0.000 0.543 47 D N 4.711 125.121 120.400 0.017 0.000 2.216 47 D HA 0.184 4.827 4.640 0.004 0.000 0.208 47 D C 0.594 176.783 176.300 -0.185 0.000 0.960 47 D CA 0.819 54.788 54.000 -0.052 0.000 0.861 47 D CB 0.763 41.588 40.800 0.042 0.000 0.985 47 D HN 0.630 nan 8.370 nan 0.000 0.493 48 A N 0.120 122.755 122.820 -0.307 0.000 2.594 48 A HA 0.638 4.961 4.320 0.004 0.000 0.295 48 A C -1.360 176.093 177.584 -0.219 0.000 1.071 48 A CA -0.603 51.184 52.037 -0.417 0.000 0.685 48 A CB 1.345 19.795 19.000 -0.916 0.000 1.285 48 A HN -0.001 nan 8.150 nan 0.000 0.405 49 I N 0.953 121.534 120.570 0.018 0.000 2.474 49 I HA 0.411 4.584 4.170 0.004 0.000 0.294 49 I C -0.948 175.447 176.117 0.463 0.000 1.005 49 I CA -0.387 61.051 61.300 0.231 0.000 1.113 49 I CB 1.832 39.890 38.000 0.097 0.000 1.289 49 I HN 0.798 nan 8.210 nan 0.000 0.436 50 W N 9.066 130.630 121.300 0.440 0.000 2.429 50 W HA 0.677 5.340 4.660 0.005 0.000 0.314 50 W C -1.088 175.581 176.519 0.250 0.000 1.062 50 W CA -1.618 55.987 57.345 0.435 0.000 1.211 50 W CB 0.707 30.543 29.460 0.628 0.000 1.305 50 W HN 0.335 nan 8.180 nan 0.000 0.476 51 I N 3.467 124.115 120.570 0.130 0.000 2.460 51 I HA 0.515 4.687 4.170 0.004 0.000 0.298 51 I C 0.084 176.087 176.117 -0.190 0.000 0.989 51 I CA -1.002 60.213 61.300 -0.142 0.000 1.173 51 I CB 1.383 39.376 38.000 -0.011 0.000 1.338 51 I HN 0.390 nan 8.210 nan 0.000 0.456 52 N N 5.027 123.520 118.700 -0.344 0.000 2.326 52 N HA 0.224 4.967 4.740 0.004 0.000 0.239 52 N C -2.532 172.901 175.510 -0.128 0.000 1.301 52 N CA -0.562 52.342 53.050 -0.243 0.000 0.909 52 N CB -0.095 38.203 38.487 -0.316 0.000 1.156 52 N HN 0.499 nan 8.380 nan 0.000 0.462 53 P HA -0.097 nan 4.420 nan 0.000 0.261 53 P C -0.469 176.706 177.300 -0.207 0.000 1.165 53 P CA 0.822 63.781 63.100 -0.235 0.000 0.759 53 P CB 0.133 31.588 31.700 -0.408 0.000 0.772 54 H N 1.518 120.256 119.070 -0.554 0.000 2.662 54 H HA 0.205 4.764 4.556 0.004 0.000 0.268 54 H C -0.493 174.542 175.328 -0.488 0.000 1.152 54 H CA -0.371 55.497 56.048 -0.300 0.000 1.072 54 H CB -0.561 29.237 29.762 0.060 0.000 1.660 54 H HN 0.313 nan 8.280 nan 0.000 0.584 55 Y N 1.398 121.376 120.300 -0.536 0.000 2.374 55 Y HA 0.540 5.092 4.550 0.005 0.000 0.322 55 Y C 0.917 176.614 175.900 -0.338 0.000 1.275 55 Y CA -0.849 56.995 58.100 -0.427 0.000 1.307 55 Y CB 0.669 38.860 38.460 -0.448 0.000 1.282 55 Y HN 0.193 nan 8.280 nan 0.000 0.509 56 A N 1.570 124.333 122.820 -0.094 0.000 2.567 56 A HA 0.384 4.706 4.320 0.004 0.000 0.240 56 A C 0.287 177.755 177.584 -0.194 0.000 1.053 56 A CA 0.682 52.624 52.037 -0.158 0.000 0.755 56 A CB -0.414 18.505 19.000 -0.135 0.000 0.978 56 A HN 0.637 nan 8.150 nan 0.000 0.507 57 S N 2.605 118.181 115.700 -0.207 0.000 2.542 57 S HA 0.594 5.067 4.470 0.004 0.000 0.276 57 S C -2.663 171.842 174.600 -0.159 0.000 1.148 57 S CA -0.761 57.329 58.200 -0.184 0.000 0.886 57 S CB 1.541 64.623 63.200 -0.197 0.000 1.109 57 S HN 0.309 nan 8.310 nan 0.000 0.458 58 P HA 0.189 nan 4.420 nan 0.000 0.237 58 P C -0.084 177.169 177.300 -0.079 0.000 1.178 58 P CA 0.393 63.441 63.100 -0.087 0.000 0.766 58 P CB -0.120 31.546 31.700 -0.058 0.000 0.876 59 N N -1.757 116.891 118.700 -0.087 0.000 2.747 59 N HA -0.140 4.603 4.740 0.004 0.000 0.249 59 N C 0.860 176.362 175.510 -0.013 0.000 1.107 59 N CA 1.414 54.420 53.050 -0.073 0.000 0.707 59 N CB -1.795 36.613 38.487 -0.132 0.000 1.054 59 N HN 0.327 nan 8.380 nan 0.000 0.555 60 T N -3.879 110.686 114.554 0.018 0.000 2.962 60 T HA -0.097 4.255 4.350 0.004 0.000 0.270 60 T C 0.825 175.573 174.700 0.081 0.000 1.088 60 T CA 1.537 63.664 62.100 0.046 0.000 1.127 60 T CB 0.224 69.128 68.868 0.059 0.000 0.883 60 T HN 0.155 nan 8.240 nan 0.000 0.493 61 D N 1.052 121.529 120.400 0.127 0.000 2.895 61 D HA 0.191 4.834 4.640 0.004 0.000 0.350 61 D C -0.585 175.862 176.300 0.246 0.000 1.389 61 D CA -0.680 53.446 54.000 0.210 0.000 0.812 61 D CB -1.362 39.659 40.800 0.368 0.000 1.164 61 D HN 0.398 nan 8.370 nan 0.000 0.455 62 N N 0.565 119.331 118.700 0.110 0.000 2.686 62 N HA -0.254 4.489 4.740 0.004 0.000 0.261 62 N C 0.884 176.377 175.510 -0.029 0.000 1.001 62 N CA 0.528 53.592 53.050 0.023 0.000 0.764 62 N CB -0.600 37.954 38.487 0.112 0.000 0.898 62 N HN 0.561 nan 8.380 nan 0.000 0.544 63 G N -1.163 107.579 108.800 -0.097 0.000 2.254 63 G HA2 -0.357 3.605 3.960 0.004 0.000 0.225 63 G HA3 -0.357 3.605 3.960 0.004 0.000 0.225 63 G C 0.329 175.088 174.900 -0.235 0.000 1.003 63 G CA 0.173 45.133 45.100 -0.233 0.000 0.622 63 G HN 0.458 nan 8.290 nan 0.000 0.507 64 Y N 2.691 123.037 120.300 0.076 0.000 2.529 64 Y HA 0.261 4.813 4.550 0.004 0.000 0.290 64 Y C 0.832 176.829 175.900 0.161 0.000 1.177 64 Y CA 0.689 58.868 58.100 0.132 0.000 1.305 64 Y CB 0.461 39.029 38.460 0.180 0.000 1.047 64 Y HN 0.400 nan 8.280 nan 0.000 0.522 65 D N 0.243 120.742 120.400 0.165 0.000 2.462 65 D HA 0.219 4.861 4.640 0.004 0.000 0.249 65 D C -0.449 175.833 176.300 -0.029 0.000 1.117 65 D CA -0.130 53.943 54.000 0.122 0.000 0.900 65 D CB 0.350 41.214 40.800 0.107 0.000 1.039 65 D HN 0.144 nan 8.370 nan 0.000 0.516 66 I N 1.549 122.052 120.570 -0.112 0.000 2.325 66 I HA 0.040 4.213 4.170 0.004 0.000 0.291 66 I C 1.414 177.342 176.117 -0.314 0.000 1.019 66 I CA -0.337 60.769 61.300 -0.322 0.000 1.302 66 I CB 1.491 39.074 38.000 -0.696 0.000 1.401 66 I HN 0.336 nan 8.210 nan 0.000 0.485 67 S N 2.454 117.988 115.700 -0.277 0.000 2.524 67 S HA 0.144 4.616 4.470 0.004 0.000 0.215 67 S C 0.225 174.544 174.600 -0.469 0.000 0.986 67 S CA -0.212 57.827 58.200 -0.268 0.000 0.911 67 S CB 0.208 63.282 63.200 -0.211 0.000 0.805 67 S HN 0.703 nan 8.310 nan 0.000 0.501 68 D N -0.356 119.783 120.400 -0.435 0.000 2.548 68 D HA 0.214 4.856 4.640 0.004 0.000 0.214 68 D C -0.868 175.264 176.300 -0.280 0.000 1.345 68 D CA -0.448 53.306 54.000 -0.410 0.000 0.945 68 D CB 0.609 41.228 40.800 -0.302 0.000 1.499 68 D HN 0.004 nan 8.370 nan 0.000 0.579 69 Y N 1.808 122.028 120.300 -0.133 0.000 2.616 69 Y HA 0.109 4.662 4.550 0.005 0.000 0.296 69 Y C 1.952 177.964 175.900 0.187 0.000 1.154 69 Y CA 0.733 58.766 58.100 -0.112 0.000 1.325 69 Y CB 0.352 38.722 38.460 -0.150 0.000 1.007 69 Y HN 0.172 nan 8.280 nan 0.000 0.542 70 R N -0.052 120.510 120.500 0.102 0.000 2.546 70 R HA 0.145 4.488 4.340 0.004 0.000 0.320 70 R C -0.422 175.899 176.300 0.035 0.000 1.021 70 R CA 0.093 56.109 56.100 -0.139 0.000 1.088 70 R CB 0.518 30.358 30.300 -0.766 0.000 1.278 70 R HN 0.064 nan 8.270 nan 0.000 0.557 71 E N 0.691 121.002 120.200 0.185 0.000 2.343 71 E HA 0.282 4.635 4.350 0.004 0.000 0.270 71 E C -0.572 176.164 176.600 0.227 0.000 0.895 71 E CA -0.887 55.607 56.400 0.157 0.000 0.767 71 E CB 2.786 32.499 29.700 0.021 0.000 1.248 71 E HN -0.205 nan 8.360 nan 0.000 0.440 72 V N 2.071 122.121 119.914 0.227 0.000 2.834 72 V HA 0.203 4.326 4.120 0.004 0.000 0.301 72 V C 0.943 177.061 176.094 0.039 0.000 1.066 72 V CA -0.410 62.021 62.300 0.219 0.000 1.052 72 V CB 1.145 33.231 31.823 0.439 0.000 1.021 72 V HN 0.669 nan 8.190 nan 0.000 0.480 73 M N 3.699 123.225 119.600 -0.124 0.000 2.269 73 M HA 0.141 4.623 4.480 0.004 0.000 0.350 73 M C 1.493 177.638 176.300 -0.259 0.000 1.429 73 M CA 0.269 55.369 55.300 -0.333 0.000 1.063 73 M CB 0.704 32.838 32.600 -0.776 0.000 1.841 73 M HN 0.922 nan 8.290 nan 0.000 0.455 74 K N 3.991 124.273 120.400 -0.196 0.000 2.059 74 K HA -0.227 4.095 4.320 0.004 0.000 0.212 74 K C 1.363 177.883 176.600 -0.133 0.000 1.050 74 K CA 2.588 58.803 56.287 -0.121 0.000 0.927 74 K CB -1.108 31.327 32.500 -0.107 0.000 0.714 74 K HN 0.881 nan 8.250 nan 0.000 0.447 75 E N -0.792 119.266 120.200 -0.237 0.000 2.160 75 E HA -0.103 4.250 4.350 0.004 0.000 0.195 75 E C 1.881 178.465 176.600 -0.027 0.000 0.991 75 E CA 1.356 57.655 56.400 -0.167 0.000 0.810 75 E CB -0.213 29.341 29.700 -0.244 0.000 0.742 75 E HN 0.764 nan 8.360 nan 0.000 0.466 76 Y N -0.910 119.204 120.300 -0.310 0.000 2.519 76 Y HA 0.308 4.860 4.550 0.004 0.000 0.287 76 Y C 1.428 177.165 175.900 -0.272 0.000 1.128 76 Y CA 0.676 58.442 58.100 -0.557 0.000 1.282 76 Y CB -0.061 37.633 38.460 -1.276 0.000 1.027 76 Y HN 0.054 nan 8.280 nan 0.000 0.551 77 G N -0.475 108.396 108.800 0.118 0.000 2.236 77 G HA2 0.094 4.056 3.960 0.004 0.000 0.231 77 G HA3 0.094 4.056 3.960 0.004 0.000 0.231 77 G C -0.460 174.601 174.900 0.269 0.000 1.334 77 G CA -0.432 44.812 45.100 0.240 0.000 1.137 77 G HN 0.268 nan 8.290 nan 0.000 0.482 78 T N -2.658 112.071 114.554 0.291 0.000 2.927 78 T HA 0.548 4.901 4.350 0.004 0.000 0.286 78 T C 1.400 176.266 174.700 0.277 0.000 1.040 78 T CA 0.468 62.705 62.100 0.228 0.000 1.010 78 T CB 1.668 70.622 68.868 0.142 0.000 1.177 78 T HN 1.078 nan 8.240 nan 0.000 0.546 79 M N 0.328 120.062 119.600 0.224 0.000 2.213 79 M HA 0.028 4.510 4.480 0.004 0.000 0.263 79 M C 2.058 178.483 176.300 0.209 0.000 1.062 79 M CA 1.663 57.111 55.300 0.246 0.000 1.105 79 M CB -1.092 31.619 32.600 0.185 0.000 1.385 79 M HN 0.879 nan 8.290 nan 0.000 0.417 80 E N -0.444 119.841 120.200 0.142 0.000 2.106 80 E HA -0.210 4.142 4.350 0.004 0.000 0.192 80 E C 1.322 177.958 176.600 0.060 0.000 0.984 80 E CA 1.459 57.912 56.400 0.088 0.000 0.806 80 E CB -0.025 29.713 29.700 0.064 0.000 0.750 80 E HN 0.535 nan 8.360 nan 0.000 0.458 81 D N -0.075 120.382 120.400 0.095 0.000 2.144 81 D HA -0.159 4.484 4.640 0.004 0.000 0.200 81 D C 1.644 177.866 176.300 -0.129 0.000 0.978 81 D CA 0.677 54.711 54.000 0.056 0.000 0.833 81 D CB -0.302 40.631 40.800 0.223 0.000 0.961 81 D HN 0.212 nan 8.370 nan 0.000 0.470 82 F N 2.108 121.869 119.950 -0.316 0.000 2.113 82 F HA -0.160 4.370 4.527 0.004 0.000 0.297 82 F C 1.706 177.345 175.800 -0.268 0.000 1.103 82 F CA 1.280 58.935 58.000 -0.575 0.000 1.248 82 F CB 0.029 38.794 39.000 -0.390 0.000 0.999 82 F HN -0.230 nan 8.300 nan 0.000 0.475 83 D N 0.033 120.395 120.400 -0.063 0.000 2.178 83 D HA -0.182 4.461 4.640 0.004 0.000 0.201 83 D C 2.298 178.482 176.300 -0.194 0.000 0.980 83 D CA 1.065 55.002 54.000 -0.105 0.000 0.842 83 D CB -0.450 40.361 40.800 0.018 0.000 0.948 83 D HN 0.321 nan 8.370 nan 0.000 0.472 84 R N 0.101 120.501 120.500 -0.166 0.000 2.115 84 R HA -0.072 4.270 4.340 0.004 0.000 0.226 84 R C 2.212 178.386 176.300 -0.209 0.000 1.100 84 R CA 0.436 56.449 56.100 -0.144 0.000 0.980 84 R CB -0.211 30.038 30.300 -0.086 0.000 0.875 84 R HN 0.108 nan 8.270 nan 0.000 0.445 85 L N 0.470 121.496 121.223 -0.329 0.000 2.017 85 L HA -0.163 4.179 4.340 0.004 0.000 0.208 85 L C 1.982 178.632 176.870 -0.366 0.000 1.073 85 L CA 1.767 56.392 54.840 -0.358 0.000 0.745 85 L CB -0.344 41.397 42.059 -0.531 0.000 0.894 85 L HN 0.187 nan 8.230 nan 0.000 0.432 86 M N -0.237 119.068 119.600 -0.492 0.000 2.080 86 M HA -0.180 4.302 4.480 0.004 0.000 0.260 86 M C 2.454 178.623 176.300 -0.219 0.000 1.068 86 M CA 2.008 57.082 55.300 -0.376 0.000 1.109 86 M CB -1.703 30.667 32.600 -0.383 0.000 1.342 86 M HN 0.489 nan 8.290 nan 0.000 0.405 87 A N -0.228 122.481 122.820 -0.185 0.000 1.933 87 A HA -0.135 4.188 4.320 0.004 0.000 0.218 87 A C 2.060 179.576 177.584 -0.113 0.000 1.175 87 A CA 1.356 53.319 52.037 -0.124 0.000 0.628 87 A CB -0.470 18.471 19.000 -0.098 0.000 0.814 87 A HN 0.442 nan 8.150 nan 0.000 0.444 88 E N -0.154 119.971 120.200 -0.124 0.000 2.208 88 E HA -0.053 4.300 4.350 0.004 0.000 0.193 88 E C 1.981 178.520 176.600 -0.103 0.000 0.988 88 E CA 0.536 56.875 56.400 -0.101 0.000 0.828 88 E CB -0.275 29.367 29.700 -0.095 0.000 0.763 88 E HN 0.673 nan 8.360 nan 0.000 0.478 89 L N 0.569 121.715 121.223 -0.127 0.000 2.072 89 L HA -0.123 4.219 4.340 0.004 0.000 0.205 89 L C 2.632 179.434 176.870 -0.114 0.000 1.079 89 L CA 1.083 55.850 54.840 -0.122 0.000 0.752 89 L CB -0.241 41.732 42.059 -0.144 0.000 0.906 89 L HN 0.029 nan 8.230 nan 0.000 0.436 90 K N 0.416 120.748 120.400 -0.114 0.000 2.097 90 K HA -0.203 4.120 4.320 0.004 0.000 0.206 90 K C 2.073 178.621 176.600 -0.086 0.000 1.049 90 K CA 1.343 57.569 56.287 -0.101 0.000 0.933 90 K CB 0.102 32.548 32.500 -0.091 0.000 0.717 90 K HN 0.173 nan 8.250 nan 0.000 0.442 91 K N 0.008 120.362 120.400 -0.078 0.000 2.152 91 K HA -0.134 4.188 4.320 0.004 0.000 0.206 91 K C 1.660 178.222 176.600 -0.063 0.000 1.048 91 K CA 1.267 57.516 56.287 -0.064 0.000 0.933 91 K CB 0.003 32.469 32.500 -0.058 0.000 0.721 91 K HN 0.134 nan 8.250 nan 0.000 0.447 92 R N -0.302 120.155 120.500 -0.071 0.000 2.388 92 R HA 0.079 4.422 4.340 0.004 0.000 0.247 92 R C 0.660 176.911 176.300 -0.082 0.000 0.931 92 R CA 0.368 56.427 56.100 -0.069 0.000 1.082 92 R CB 0.591 30.852 30.300 -0.066 0.000 1.135 92 R HN 0.282 nan 8.270 nan 0.000 0.525 93 G N 1.619 110.363 108.800 -0.093 0.000 2.225 93 G HA2 -0.321 3.642 3.960 0.004 0.000 0.267 93 G HA3 -0.321 3.642 3.960 0.004 0.000 0.267 93 G C 0.099 174.913 174.900 -0.144 0.000 1.024 93 G CA 0.413 45.445 45.100 -0.114 0.000 0.784 93 G HN 0.215 nan 8.290 nan 0.000 0.507 94 M N -1.025 118.491 119.600 -0.140 0.000 2.444 94 M HA 0.649 5.132 4.480 0.004 0.000 0.319 94 M C 0.882 177.067 176.300 -0.190 0.000 1.183 94 M CA -0.464 54.740 55.300 -0.160 0.000 1.032 94 M CB 1.377 33.901 32.600 -0.127 0.000 1.569 94 M HN 0.167 nan 8.290 nan 0.000 0.468 95 R N 0.670 121.037 120.500 -0.221 0.000 2.832 95 R HA 0.744 5.087 4.340 0.004 0.000 0.271 95 R C -1.655 174.603 176.300 -0.070 0.000 0.996 95 R CA -0.994 54.985 56.100 -0.201 0.000 0.977 95 R CB 1.907 31.976 30.300 -0.385 0.000 1.168 95 R HN 0.434 nan 8.270 nan 0.000 0.482 96 L N 2.303 123.540 121.223 0.022 0.000 2.341 96 L HA 0.533 4.875 4.340 0.004 0.000 0.278 96 L C -0.987 176.049 176.870 0.276 0.000 1.005 96 L CA -0.312 54.597 54.840 0.116 0.000 0.818 96 L CB 1.731 43.807 42.059 0.029 0.000 1.259 96 L HN 0.659 nan 8.230 nan 0.000 0.418 97 M N 6.587 126.435 119.600 0.412 0.000 2.311 97 M HA 0.681 5.163 4.480 0.004 0.000 0.325 97 M C -1.281 175.305 176.300 0.476 0.000 1.061 97 M CA -0.766 54.835 55.300 0.501 0.000 0.957 97 M CB 1.522 34.555 32.600 0.722 0.000 1.646 97 M HN 0.511 nan 8.290 nan 0.000 0.434 98 V N 0.921 121.053 119.914 0.363 0.000 2.975 98 V HA 0.603 4.726 4.120 0.004 0.000 0.318 98 V C -0.536 175.752 176.094 0.323 0.000 1.077 98 V CA -0.789 61.715 62.300 0.341 0.000 1.000 98 V CB 1.726 33.694 31.823 0.242 0.000 1.066 98 V HN 0.822 nan 8.190 nan 0.000 0.452 99 D N 1.189 121.820 120.400 0.385 0.000 2.249 99 D HA 0.444 5.087 4.640 0.004 0.000 0.246 99 D C -0.911 175.497 176.300 0.180 0.000 1.114 99 D CA 0.054 54.251 54.000 0.328 0.000 0.854 99 D CB 1.856 42.916 40.800 0.434 0.000 1.132 99 D HN 0.493 nan 8.370 nan 0.000 0.461 100 V N 4.354 124.244 119.914 -0.040 0.000 2.357 100 V HA 0.218 4.341 4.120 0.004 0.000 0.284 100 V C 0.170 176.276 176.094 0.020 0.000 1.018 100 V CA -0.724 61.493 62.300 -0.138 0.000 0.841 100 V CB 1.730 33.216 31.823 -0.561 0.000 0.991 100 V HN 0.325 nan 8.190 nan 0.000 0.437 101 V N 7.326 127.281 119.914 0.067 0.000 2.250 101 V HA 0.364 4.486 4.120 0.004 0.000 0.268 101 V C 0.539 176.683 176.094 0.083 0.000 1.043 101 V CA -0.065 62.298 62.300 0.104 0.000 0.814 101 V CB 0.678 32.560 31.823 0.098 0.000 1.072 101 V HN 0.863 nan 8.190 nan 0.000 0.451 102 I N -0.308 120.332 120.570 0.118 0.000 3.947 102 I HA 0.356 4.528 4.170 0.004 0.000 0.327 102 I C 1.322 177.506 176.117 0.112 0.000 1.519 102 I CA 0.085 61.416 61.300 0.051 0.000 1.122 102 I CB 0.167 38.174 38.000 0.011 0.000 1.146 102 I HN 0.458 nan 8.210 nan 0.000 0.442 103 N N 2.150 120.952 118.700 0.170 0.000 2.376 103 N HA -0.069 4.673 4.740 0.004 0.000 0.177 103 N C 0.025 175.754 175.510 0.364 0.000 1.024 103 N CA 0.820 54.105 53.050 0.391 0.000 0.893 103 N CB 0.327 39.184 38.487 0.617 0.000 0.980 103 N HN 0.673 nan 8.380 nan 0.000 0.439 104 H N -2.353 116.902 119.070 0.309 0.000 2.981 104 H HA 0.359 4.918 4.556 0.004 0.000 0.327 104 H C -1.231 174.265 175.328 0.281 0.000 1.342 104 H CA -0.787 55.432 56.048 0.286 0.000 1.123 104 H CB 1.052 30.982 29.762 0.281 0.000 1.851 104 H HN 0.050 nan 8.280 nan 0.000 0.531 105 S N 0.135 116.077 115.700 0.402 0.000 2.740 105 S HA 0.486 4.959 4.470 0.004 0.000 0.300 105 S C -0.145 174.560 174.600 0.174 0.000 1.147 105 S CA -0.526 57.830 58.200 0.260 0.000 0.871 105 S CB 1.981 65.347 63.200 0.278 0.000 1.173 105 S HN 0.808 nan 8.310 nan 0.000 0.510 106 S N -0.030 115.708 115.700 0.062 0.000 2.593 106 S HA 0.180 4.653 4.470 0.004 0.000 0.269 106 S C 0.617 175.157 174.600 -0.101 0.000 1.334 106 S CA 0.084 58.279 58.200 -0.009 0.000 1.015 106 S CB 0.061 63.237 63.200 -0.039 0.000 0.912 106 S HN 0.796 nan 8.310 nan 0.000 0.541 107 D N 1.737 122.003 120.400 -0.224 0.000 2.352 107 D HA -0.005 4.637 4.640 0.004 0.000 0.232 107 D C 0.852 177.157 176.300 0.008 0.000 1.055 107 D CA 0.402 54.162 54.000 -0.399 0.000 0.891 107 D CB -0.010 40.511 40.800 -0.465 0.000 0.897 107 D HN 0.461 nan 8.370 nan 0.000 0.529 108 Q N -0.380 119.418 119.800 -0.003 0.000 2.319 108 Q HA 0.008 4.351 4.340 0.004 0.000 0.209 108 Q C 0.540 176.529 176.000 -0.018 0.000 0.884 108 Q CA -0.140 55.663 55.803 0.000 0.000 0.938 108 Q CB -0.060 28.649 28.738 -0.048 0.000 1.098 108 Q HN 0.551 nan 8.270 nan 0.000 0.517 109 H N 2.189 121.224 119.070 -0.058 0.000 3.038 109 H HA -0.055 4.504 4.556 0.004 0.000 0.338 109 H C 0.923 176.215 175.328 -0.061 0.000 1.041 109 H CA 0.676 56.656 56.048 -0.114 0.000 1.394 109 H CB 1.046 30.762 29.762 -0.076 0.000 1.357 109 H HN 0.026 nan 8.280 nan 0.000 0.600 110 E N 3.821 123.815 120.200 -0.343 0.000 2.118 110 E HA -0.199 4.153 4.350 0.004 0.000 0.195 110 E C 2.121 178.775 176.600 0.090 0.000 0.992 110 E CA 0.827 57.138 56.400 -0.149 0.000 0.804 110 E CB -0.154 29.385 29.700 -0.269 0.000 0.741 110 E HN 0.686 nan 8.360 nan 0.000 0.458 111 W N 0.186 121.690 121.300 0.338 0.000 2.335 111 W HA -0.167 4.496 4.660 0.006 0.000 0.311 111 W C 2.266 178.915 176.519 0.218 0.000 1.213 111 W CA 0.426 57.863 57.345 0.154 0.000 1.274 111 W CB -1.506 28.224 29.460 0.450 0.000 1.148 111 W HN 0.084 nan 8.180 nan 0.000 0.498 112 F N 1.306 121.451 119.950 0.325 0.000 2.206 112 F HA -0.121 4.409 4.527 0.004 0.000 0.298 112 F C 2.190 177.955 175.800 -0.058 0.000 1.090 112 F CA 1.663 59.587 58.000 -0.127 0.000 1.323 112 F CB -0.343 38.430 39.000 -0.378 0.000 1.028 112 F HN -0.219 nan 8.300 nan 0.000 0.492 113 K N -0.515 119.882 120.400 -0.006 0.000 2.097 113 K HA -0.129 4.193 4.320 0.004 0.000 0.206 113 K C 2.241 178.743 176.600 -0.162 0.000 1.049 113 K CA 1.589 57.817 56.287 -0.098 0.000 0.933 113 K CB -0.332 32.136 32.500 -0.054 0.000 0.717 113 K HN 0.174 nan 8.250 nan 0.000 0.442 114 S N 0.547 116.163 115.700 -0.140 0.000 2.345 114 S HA -0.129 4.344 4.470 0.004 0.000 0.219 114 S C 2.058 176.595 174.600 -0.105 0.000 1.031 114 S CA 1.176 59.297 58.200 -0.133 0.000 0.984 114 S CB -0.258 62.788 63.200 -0.256 0.000 0.874 114 S HN 0.307 nan 8.310 nan 0.000 0.451 115 S N 2.149 117.819 115.700 -0.051 0.000 2.380 115 S HA -0.232 4.241 4.470 0.004 0.000 0.229 115 S C 1.926 176.339 174.600 -0.312 0.000 1.043 115 S CA 1.706 59.900 58.200 -0.011 0.000 1.038 115 S CB -0.342 63.009 63.200 0.251 0.000 0.872 115 S HN 0.642 nan 8.310 nan 0.000 0.456 116 R N 0.485 120.694 120.500 -0.485 0.000 2.307 116 R HA 0.317 4.659 4.340 0.004 0.000 0.199 116 R C 2.106 178.126 176.300 -0.467 0.000 1.000 116 R CA 0.866 56.584 56.100 -0.635 0.000 1.023 116 R CB -0.448 29.537 30.300 -0.524 0.000 0.908 116 R HN 0.359 nan 8.270 nan 0.000 0.473 117 A N 1.399 124.029 122.820 -0.317 0.000 1.930 117 A HA -0.036 4.287 4.320 0.004 0.000 0.217 117 A C 0.998 178.451 177.584 -0.218 0.000 1.175 117 A CA 1.187 53.092 52.037 -0.221 0.000 0.627 117 A CB -0.043 18.868 19.000 -0.149 0.000 0.815 117 A HN 0.600 nan 8.150 nan 0.000 0.443 118 S N -3.437 112.113 115.700 -0.250 0.000 2.595 118 S HA 0.402 4.875 4.470 0.004 0.000 0.270 118 S C -0.137 174.325 174.600 -0.229 0.000 1.145 118 S CA -0.341 57.733 58.200 -0.210 0.000 0.825 118 S CB 0.851 63.972 63.200 -0.131 0.000 1.107 118 S HN 0.182 nan 8.310 nan 0.000 0.461 119 K N 0.403 120.696 120.400 -0.179 0.000 2.288 119 K HA -0.033 4.290 4.320 0.004 0.000 0.201 119 K C 0.688 177.237 176.600 -0.085 0.000 1.048 119 K CA 1.521 57.724 56.287 -0.140 0.000 0.956 119 K CB -0.275 32.175 32.500 -0.083 0.000 0.746 119 K HN 0.757 nan 8.250 nan 0.000 0.461 120 D N -0.180 120.173 120.400 -0.078 0.000 2.340 120 D HA -0.078 4.564 4.640 0.004 0.000 0.217 120 D C 0.176 176.440 176.300 -0.060 0.000 1.081 120 D CA -0.186 53.780 54.000 -0.056 0.000 0.842 120 D CB -0.387 40.385 40.800 -0.046 0.000 0.934 120 D HN -0.059 nan 8.370 nan 0.000 0.511 121 N N 1.646 120.304 118.700 -0.071 0.000 2.458 121 N HA -0.010 4.733 4.740 0.004 0.000 0.258 121 N C -1.621 173.849 175.510 -0.067 0.000 1.219 121 N CA -0.907 52.114 53.050 -0.048 0.000 0.902 121 N CB 1.561 40.021 38.487 -0.045 0.000 1.076 121 N HN -0.165 nan 8.380 nan 0.000 0.455 122 P HA -0.076 nan 4.420 nan 0.000 0.223 122 P C -0.131 176.836 177.300 -0.557 0.000 1.144 122 P CA 1.313 64.235 63.100 -0.298 0.000 0.783 122 P CB -0.008 31.479 31.700 -0.355 0.000 0.771 123 Y N -2.323 117.833 120.300 -0.240 0.000 2.467 123 Y HA 0.231 4.784 4.550 0.005 0.000 0.250 123 Y C 2.234 178.098 175.900 -0.060 0.000 1.155 123 Y CA -0.380 57.483 58.100 -0.396 0.000 1.249 123 Y CB -0.152 38.048 38.460 -0.433 0.000 1.146 123 Y HN -0.261 nan 8.280 nan 0.000 0.524 124 R N 1.264 121.811 120.500 0.078 0.000 2.103 124 R HA -0.154 4.189 4.340 0.004 0.000 0.242 124 R C 0.519 177.021 176.300 0.336 0.000 1.142 124 R CA 2.043 58.227 56.100 0.140 0.000 0.960 124 R CB -0.473 29.837 30.300 0.016 0.000 0.858 124 R HN 0.129 nan 8.270 nan 0.000 0.439 125 D N -0.786 119.743 120.400 0.214 0.000 2.370 125 D HA -0.017 4.626 4.640 0.004 0.000 0.230 125 D C 0.291 176.655 176.300 0.106 0.000 1.143 125 D CA 0.187 54.285 54.000 0.164 0.000 0.834 125 D CB -0.019 40.819 40.800 0.063 0.000 0.944 125 D HN 0.252 nan 8.370 nan 0.000 0.504 126 Y N -0.576 119.691 120.300 -0.055 0.000 2.544 126 Y HA 0.058 4.610 4.550 0.004 0.000 0.286 126 Y C 0.173 175.683 175.900 -0.650 0.000 1.141 126 Y CA 0.224 58.107 58.100 -0.362 0.000 1.299 126 Y CB -0.034 38.272 38.460 -0.255 0.000 1.030 126 Y HN -0.053 nan 8.280 nan 0.000 0.543 127 Y N -2.746 117.637 120.300 0.139 0.000 2.805 127 Y HA 0.482 5.035 4.550 0.005 0.000 0.323 127 Y C -1.198 174.612 175.900 -0.150 0.000 1.279 127 Y CA -2.056 56.069 58.100 0.042 0.000 1.103 127 Y CB 0.743 39.354 38.460 0.251 0.000 1.324 127 Y HN -0.403 nan 8.280 nan 0.000 0.498 128 F N 0.457 120.546 119.950 0.232 0.000 2.402 128 F HA 0.386 4.915 4.527 0.004 0.000 0.355 128 F C -1.250 174.634 175.800 0.141 0.000 1.123 128 F CA -0.871 57.287 58.000 0.263 0.000 1.021 128 F CB 0.741 39.906 39.000 0.275 0.000 1.160 128 F HN 0.224 nan 8.300 nan 0.000 0.451 129 W N 4.350 125.984 121.300 0.556 0.000 2.587 129 W HA 0.759 5.421 4.660 0.004 0.000 0.324 129 W C -0.357 176.364 176.519 0.337 0.000 1.040 129 W CA -0.723 56.889 57.345 0.445 0.000 1.222 129 W CB 1.555 31.198 29.460 0.306 0.000 1.381 129 W HN 0.157 nan 8.180 nan 0.000 0.483 130 R N 1.556 122.323 120.500 0.446 0.000 2.643 130 R HA 0.210 4.552 4.340 0.004 0.000 0.269 130 R C -1.208 175.161 176.300 0.115 0.000 1.037 130 R CA -1.028 55.171 56.100 0.166 0.000 0.894 130 R CB 1.663 31.864 30.300 -0.164 0.000 1.238 130 R HN 0.441 nan 8.270 nan 0.000 0.459 131 D N 0.674 121.116 120.400 0.070 0.000 2.414 131 D HA 0.180 4.822 4.640 0.004 0.000 0.242 131 D C 0.698 176.965 176.300 -0.056 0.000 1.129 131 D CA 0.596 54.642 54.000 0.076 0.000 0.885 131 D CB 0.856 41.682 40.800 0.043 0.000 1.198 131 D HN 0.577 nan 8.370 nan 0.000 0.437 132 G N 0.243 109.085 108.800 0.070 0.000 2.636 132 G HA2 0.482 4.444 3.960 0.004 0.000 0.246 132 G HA3 0.482 4.444 3.960 0.004 0.000 0.246 132 G C -0.177 174.619 174.900 -0.174 0.000 1.216 132 G CA -0.317 44.661 45.100 -0.203 0.000 0.854 132 G HN 0.583 nan 8.290 nan 0.000 0.572 133 K N -1.159 119.092 120.400 -0.249 0.000 2.316 133 K HA 0.679 5.001 4.320 0.004 0.000 0.251 133 K C 0.400 176.933 176.600 -0.112 0.000 0.934 133 K CA 0.421 56.611 56.287 -0.162 0.000 0.802 133 K CB 0.390 32.773 32.500 -0.195 0.000 1.171 133 K HN 2.108 nan 8.250 nan 0.000 0.426 134 D N -0.027 120.333 120.400 -0.067 0.000 2.704 134 D HA 0.211 4.853 4.640 0.004 0.000 0.232 134 D C 1.743 178.023 176.300 -0.033 0.000 1.183 134 D CA 2.230 56.203 54.000 -0.044 0.000 0.647 134 D CB -1.955 38.817 40.800 -0.047 0.000 1.013 134 D HN 2.466 nan 8.370 nan 0.000 0.415 135 G N -3.520 105.270 108.800 -0.017 0.000 2.184 135 G HA2 0.319 4.282 3.960 0.004 0.000 0.264 135 G HA3 0.319 4.282 3.960 0.004 0.000 0.264 135 G C 0.560 175.471 174.900 0.018 0.000 0.975 135 G CA 2.028 47.132 45.100 0.008 0.000 0.642 135 G HN 2.562 nan 8.290 nan 0.000 0.536 136 H N -1.040 118.012 119.070 -0.031 0.000 4.010 136 H HA 0.876 5.435 4.556 0.004 0.000 0.378 136 H C 0.347 175.518 175.328 -0.261 0.000 1.639 136 H CA 0.377 56.394 56.048 -0.051 0.000 1.137 136 H CB -0.021 29.703 29.762 -0.064 0.000 1.373 136 H HN 0.410 nan 8.280 nan 0.000 0.737 137 E N 1.021 120.973 120.200 -0.412 0.000 2.425 137 E HA 0.159 4.512 4.350 0.004 0.000 0.258 137 E C -1.636 174.442 176.600 -0.869 0.000 1.151 137 E CA -0.951 54.897 56.400 -0.920 0.000 0.958 137 E CB 0.602 29.998 29.700 -0.507 0.000 0.968 137 E HN 0.517 nan 8.360 nan 0.000 0.451 138 P HA -0.150 nan 4.420 nan 0.000 0.216 138 P C -0.524 176.342 177.300 -0.724 0.000 1.150 138 P CA 1.661 64.117 63.100 -1.073 0.000 0.843 138 P CB 0.161 30.774 31.700 -1.811 0.000 0.787 139 N N -3.448 114.850 118.700 -0.670 0.000 3.378 139 N HA 0.018 4.760 4.740 0.004 0.000 0.294 139 N C -0.445 174.995 175.510 -0.116 0.000 1.544 139 N CA -0.732 52.136 53.050 -0.303 0.000 0.872 139 N CB -0.756 37.563 38.487 -0.279 0.000 1.670 139 N HN -0.278 nan 8.380 nan 0.000 0.551 140 N N -1.445 117.252 118.700 -0.006 0.000 2.434 140 N HA 0.018 4.761 4.740 0.004 0.000 0.196 140 N C -0.670 174.937 175.510 0.162 0.000 1.183 140 N CA -0.092 52.992 53.050 0.057 0.000 0.849 140 N CB -0.559 37.947 38.487 0.031 0.000 0.992 140 N HN 0.412 nan 8.380 nan 0.000 0.460 141 Y N 2.227 122.575 120.300 0.080 0.000 2.805 141 Y HA 0.131 4.683 4.550 0.004 0.000 0.331 141 Y C -1.797 173.977 175.900 -0.210 0.000 1.241 141 Y CA -2.214 55.882 58.100 -0.006 0.000 1.546 141 Y CB -0.234 38.248 38.460 0.035 0.000 1.248 141 Y HN 0.197 nan 8.280 nan 0.000 0.559 142 P HA 0.230 nan 4.420 nan 0.000 0.285 142 P C -0.745 176.187 177.300 -0.614 0.000 1.280 142 P CA -0.709 62.067 63.100 -0.541 0.000 0.862 142 P CB 2.109 33.283 31.700 -0.877 0.000 1.153 143 S N 0.104 115.556 115.700 -0.413 0.000 2.565 143 S HA 0.360 4.832 4.470 0.004 0.000 0.290 143 S C 0.841 175.339 174.600 -0.171 0.000 1.150 143 S CA -0.529 57.492 58.200 -0.299 0.000 1.058 143 S CB -0.099 63.035 63.200 -0.111 0.000 1.032 143 S HN 0.212 nan 8.310 nan 0.000 0.510 144 F N 2.102 122.014 119.950 -0.063 0.000 2.269 144 F HA 0.106 4.635 4.527 0.004 0.000 0.301 144 F C 1.096 177.103 175.800 0.344 0.000 1.082 144 F CA 0.837 58.904 58.000 0.111 0.000 1.360 144 F CB -0.136 38.709 39.000 -0.259 0.000 1.041 144 F HN 0.544 nan 8.300 nan 0.000 0.512 145 F N 0.433 120.530 119.950 0.245 0.000 2.660 145 F HA 0.513 5.043 4.527 0.005 0.000 0.297 145 F C 1.005 176.857 175.800 0.087 0.000 1.132 145 F CA -0.502 57.577 58.000 0.133 0.000 1.372 145 F CB -0.581 38.517 39.000 0.163 0.000 1.003 145 F HN -0.068 nan 8.300 nan 0.000 0.524 146 G N -0.573 108.385 108.800 0.264 0.000 2.906 146 G HA2 0.458 4.421 3.960 0.004 0.000 0.686 146 G HA3 0.458 4.421 3.960 0.004 0.000 0.686 146 G C 0.101 175.068 174.900 0.112 0.000 1.170 146 G CA -0.415 44.780 45.100 0.159 0.000 0.775 146 G HN 0.992 nan 8.290 nan 0.000 0.630 147 G N 0.165 108.992 108.800 0.044 0.000 2.601 147 G HA2 0.223 4.185 3.960 0.004 0.000 0.252 147 G HA3 0.223 4.185 3.960 0.004 0.000 0.252 147 G C 0.796 175.689 174.900 -0.012 0.000 1.294 147 G CA 0.899 46.016 45.100 0.028 0.000 0.912 147 G HN 2.408 nan 8.290 nan 0.000 0.574 148 S N -0.198 115.512 115.700 0.017 0.000 2.592 148 S HA 0.573 5.045 4.470 0.004 0.000 0.271 148 S C 1.493 175.978 174.600 -0.191 0.000 1.326 148 S CA 0.735 58.918 58.200 -0.028 0.000 1.024 148 S CB 1.133 64.376 63.200 0.073 0.000 0.921 148 S HN 2.108 nan 8.310 nan 0.000 0.527 149 A N 3.621 126.204 122.820 -0.394 0.000 2.238 149 A HA 0.249 4.571 4.320 0.004 0.000 0.208 149 A C -0.227 176.683 177.584 -1.124 0.000 1.177 149 A CA -0.313 51.159 52.037 -0.942 0.000 0.804 149 A CB -0.237 18.391 19.000 -0.620 0.000 0.823 149 A HN 0.776 nan 8.150 nan 0.000 0.482 150 W N -0.637 120.457 121.300 -0.343 0.000 2.587 150 W HA 0.589 5.251 4.660 0.004 0.000 0.324 150 W C -0.128 176.414 176.519 0.039 0.000 1.040 150 W CA -0.587 56.653 57.345 -0.175 0.000 1.222 150 W CB 1.147 30.471 29.460 -0.226 0.000 1.381 150 W HN 0.117 nan 8.180 nan 0.000 0.483 151 E N 3.320 123.591 120.200 0.118 0.000 2.191 151 E HA 0.267 4.619 4.350 0.004 0.000 0.263 151 E C -0.938 175.643 176.600 -0.032 0.000 0.881 151 E CA -0.871 55.494 56.400 -0.059 0.000 0.757 151 E CB 1.129 30.500 29.700 -0.548 0.000 1.147 151 E HN 0.300 nan 8.360 nan 0.000 0.414 152 K N 3.144 123.496 120.400 -0.080 0.000 2.298 152 K HA 0.150 4.472 4.320 0.004 0.000 0.280 152 K C -0.907 175.693 176.600 0.000 0.000 1.032 152 K CA -0.364 55.684 56.287 -0.399 0.000 0.958 152 K CB 0.643 32.683 32.500 -0.767 0.000 0.978 152 K HN 0.463 nan 8.250 nan 0.000 0.472 153 D N 5.572 126.064 120.400 0.153 0.000 2.440 153 D HA 0.205 4.847 4.640 0.004 0.000 0.239 153 D C -1.742 174.605 176.300 0.079 0.000 1.084 153 D CA -2.451 51.701 54.000 0.252 0.000 0.843 153 D CB 1.739 42.854 40.800 0.524 0.000 1.097 153 D HN 0.306 nan 8.370 nan 0.000 0.531 154 P HA -0.122 nan 4.420 nan 0.000 0.222 154 P C 1.535 178.821 177.300 -0.023 0.000 1.147 154 P CA 0.339 63.436 63.100 -0.005 0.000 0.790 154 P CB 0.519 32.219 31.700 0.001 0.000 0.780 155 V N 0.779 120.676 119.914 -0.028 0.000 2.453 155 V HA -0.193 3.929 4.120 0.004 0.000 0.252 155 V C 2.472 178.500 176.094 -0.109 0.000 1.068 155 V CA 2.700 64.957 62.300 -0.073 0.000 1.070 155 V CB -1.742 30.020 31.823 -0.101 0.000 0.664 155 V HN 0.397 nan 8.190 nan 0.000 0.461 156 T N -5.487 108.991 114.554 -0.126 0.000 2.969 156 T HA 0.448 4.800 4.350 0.004 0.000 0.258 156 T C 1.478 176.137 174.700 -0.068 0.000 0.962 156 T CA 1.037 63.054 62.100 -0.137 0.000 0.903 156 T CB 1.205 69.919 68.868 -0.257 0.000 1.177 156 T HN 0.893 nan 8.240 nan 0.000 0.511 157 G N 1.226 110.003 108.800 -0.038 0.000 2.213 157 G HA2 -0.220 3.742 3.960 0.004 0.000 0.236 157 G HA3 -0.220 3.742 3.960 0.004 0.000 0.236 157 G C -0.041 174.860 174.900 0.002 0.000 0.991 157 G CA 0.089 45.172 45.100 -0.027 0.000 0.629 157 G HN 0.686 nan 8.290 nan 0.000 0.517 158 Q N -0.764 119.095 119.800 0.098 0.000 2.199 158 Q HA 0.650 4.993 4.340 0.004 0.000 0.232 158 Q C -0.754 175.487 176.000 0.401 0.000 0.969 158 Q CA -0.696 55.278 55.803 0.285 0.000 0.925 158 Q CB 0.976 29.947 28.738 0.388 0.000 1.198 158 Q HN 0.335 nan 8.270 nan 0.000 0.494 159 Y N 0.209 120.732 120.300 0.370 0.000 2.387 159 Y HA 0.288 4.841 4.550 0.004 0.000 0.336 159 Y C -0.454 175.694 175.900 0.413 0.000 1.067 159 Y CA -0.834 57.463 58.100 0.328 0.000 1.114 159 Y CB 0.827 39.374 38.460 0.145 0.000 1.208 159 Y HN 0.449 nan 8.280 nan 0.000 0.458 160 Y N 0.696 121.166 120.300 0.284 0.000 2.528 160 Y HA 0.727 5.280 4.550 0.004 0.000 0.335 160 Y C -1.272 174.653 175.900 0.042 0.000 1.093 160 Y CA -1.940 56.036 58.100 -0.206 0.000 1.134 160 Y CB 0.742 38.618 38.460 -0.973 0.000 1.253 160 Y HN 0.492 nan 8.280 nan 0.000 0.478 161 L N 3.860 125.035 121.223 -0.080 0.000 2.326 161 L HA 0.436 4.778 4.340 0.004 0.000 0.278 161 L C -0.942 175.803 176.870 -0.210 0.000 1.092 161 L CA -0.307 54.129 54.840 -0.672 0.000 0.810 161 L CB 0.184 41.671 42.059 -0.952 0.000 1.153 161 L HN 0.947 nan 8.230 nan 0.000 0.439 162 H N 2.487 121.307 119.070 -0.416 0.000 3.162 162 H HA 0.316 4.874 4.556 0.004 0.000 0.309 162 H C -0.629 174.605 175.328 -0.157 0.000 1.156 162 H CA -0.659 55.288 56.048 -0.169 0.000 1.586 162 H CB -0.250 29.505 29.762 -0.013 0.000 1.740 162 H HN 0.479 nan 8.280 nan 0.000 0.525 163 Y N 1.849 121.994 120.300 -0.259 0.000 2.224 163 Y HA -0.075 4.478 4.550 0.004 0.000 0.289 163 Y C 0.582 176.252 175.900 -0.384 0.000 1.146 163 Y CA 0.815 58.683 58.100 -0.387 0.000 1.182 163 Y CB -0.443 37.851 38.460 -0.276 0.000 0.983 163 Y HN 0.499 nan 8.280 nan 0.000 0.524 164 F N -1.174 118.818 119.950 0.070 0.000 2.637 164 F HA 0.510 5.040 4.527 0.004 0.000 0.187 164 F C 1.702 177.497 175.800 -0.008 0.000 1.055 164 F CA -0.542 57.297 58.000 -0.270 0.000 0.977 164 F CB -0.961 37.653 39.000 -0.644 0.000 2.212 164 F HN -0.226 nan 8.300 nan 0.000 0.645 165 G N -0.252 108.718 108.800 0.283 0.000 2.544 165 G HA2 0.185 4.148 3.960 0.004 0.000 0.242 165 G HA3 0.185 4.148 3.960 0.004 0.000 0.242 165 G C 0.550 175.495 174.900 0.075 0.000 1.247 165 G CA -0.466 44.863 45.100 0.382 0.000 0.840 165 G HN 0.422 nan 8.290 nan 0.000 0.578 166 R N -0.085 120.309 120.500 -0.176 0.000 2.200 166 R HA -0.098 4.245 4.340 0.004 0.000 0.234 166 R C 1.881 178.091 176.300 -0.150 0.000 1.127 166 R CA 1.259 57.016 56.100 -0.573 0.000 0.989 166 R CB 0.042 30.151 30.300 -0.318 0.000 0.869 166 R HN 0.605 nan 8.270 nan 0.000 0.459 167 Q N -0.075 119.701 119.800 -0.040 0.000 2.222 167 Q HA 0.068 4.411 4.340 0.004 0.000 0.206 167 Q C -0.249 175.723 176.000 -0.047 0.000 0.877 167 Q CA 0.127 55.903 55.803 -0.045 0.000 0.958 167 Q CB 0.974 29.710 28.738 -0.003 0.000 1.075 167 Q HN 0.232 nan 8.270 nan 0.000 0.483 168 Q N 1.695 121.496 119.800 0.002 0.000 2.943 168 Q HA 0.227 4.569 4.340 0.004 0.000 0.327 168 Q C -2.472 173.590 176.000 0.104 0.000 0.937 168 Q CA -1.899 53.945 55.803 0.069 0.000 0.914 168 Q CB 1.168 29.928 28.738 0.037 0.000 1.339 168 Q HN 0.107 nan 8.270 nan 0.000 0.417 169 P HA -0.052 nan 4.420 nan 0.000 0.265 169 P C -0.610 176.904 177.300 0.357 0.000 1.193 169 P CA 0.100 63.218 63.100 0.029 0.000 0.765 169 P CB 0.865 32.081 31.700 -0.807 0.000 0.823 170 D N 1.977 122.593 120.400 0.359 0.000 2.389 170 D HA 0.203 4.846 4.640 0.004 0.000 0.247 170 D C 0.372 176.905 176.300 0.388 0.000 1.128 170 D CA 0.103 54.331 54.000 0.380 0.000 0.884 170 D CB 0.201 41.103 40.800 0.170 0.000 1.194 170 D HN 0.234 nan 8.370 nan 0.000 0.441 171 L N 2.473 123.832 121.223 0.227 0.000 2.397 171 L HA 0.182 4.524 4.340 0.004 0.000 0.271 171 L C 0.737 177.585 176.870 -0.037 0.000 1.148 171 L CA -0.451 54.300 54.840 -0.147 0.000 0.825 171 L CB 0.463 42.413 42.059 -0.182 0.000 1.117 171 L HN 0.331 nan 8.230 nan 0.000 0.456 172 N N 1.720 120.167 118.700 -0.421 0.000 2.521 172 N HA 0.033 4.775 4.740 0.004 0.000 0.236 172 N C 0.202 175.516 175.510 -0.327 0.000 1.067 172 N CA -0.181 52.558 53.050 -0.518 0.000 0.939 172 N CB 0.413 38.341 38.487 -0.933 0.000 1.201 172 N HN 0.455 nan 8.380 nan 0.000 0.511 173 W N 1.353 122.510 121.300 -0.238 0.000 2.721 173 W HA 0.034 4.696 4.660 0.003 0.000 0.245 173 W C 1.040 177.215 176.519 -0.574 0.000 1.276 173 W CA 0.020 57.076 57.345 -0.481 0.000 1.342 173 W CB 0.344 29.516 29.460 -0.480 0.000 1.135 173 W HN 0.476 nan 8.180 nan 0.000 0.654 174 D N -1.152 119.242 120.400 -0.009 0.000 2.363 174 D HA -0.028 4.614 4.640 0.004 0.000 0.220 174 D C 0.287 176.541 176.300 -0.077 0.000 0.994 174 D CA 0.866 54.911 54.000 0.074 0.000 0.890 174 D CB -0.167 40.762 40.800 0.215 0.000 0.906 174 D HN -0.074 nan 8.370 nan 0.000 0.530 175 T N 1.973 116.381 114.554 -0.244 0.000 2.738 175 T HA 0.183 4.536 4.350 0.004 0.000 0.298 175 T C -1.694 172.783 174.700 -0.371 0.000 0.962 175 T CA -1.551 60.383 62.100 -0.277 0.000 0.972 175 T CB 2.230 70.898 68.868 -0.334 0.000 0.928 175 T HN -0.155 nan 8.240 nan 0.000 0.474 176 P HA -0.143 nan 4.420 nan 0.000 0.216 176 P C 1.411 178.500 177.300 -0.350 0.000 1.157 176 P CA 1.208 64.163 63.100 -0.241 0.000 0.880 176 P CB 0.238 31.867 31.700 -0.118 0.000 0.791 177 K N -0.908 119.290 120.400 -0.337 0.000 2.147 177 K HA -0.108 4.214 4.320 0.004 0.000 0.205 177 K C 1.984 178.178 176.600 -0.677 0.000 1.049 177 K CA 0.803 56.865 56.287 -0.374 0.000 0.936 177 K CB -0.700 31.662 32.500 -0.230 0.000 0.722 177 K HN 0.120 nan 8.250 nan 0.000 0.446 178 L N 1.336 121.957 121.223 -1.003 0.000 2.044 178 L HA -0.138 4.204 4.340 0.004 0.000 0.205 178 L C 1.949 178.105 176.870 -1.190 0.000 1.075 178 L CA 1.624 55.578 54.840 -1.477 0.000 0.747 178 L CB -0.427 40.716 42.059 -1.526 0.000 0.903 178 L HN 0.167 nan 8.230 nan 0.000 0.435 179 R N -0.190 119.662 120.500 -1.081 0.000 2.096 179 R HA -0.155 4.188 4.340 0.004 0.000 0.235 179 R C 1.987 177.446 176.300 -1.401 0.000 1.127 179 R CA 1.273 56.566 56.100 -1.344 0.000 0.968 179 R CB -0.198 29.519 30.300 -0.971 0.000 0.861 179 R HN 0.444 nan 8.270 nan 0.000 0.440 180 E N 0.838 120.546 120.200 -0.820 0.000 2.110 180 E HA -0.163 4.189 4.350 0.004 0.000 0.193 180 E C 1.862 178.228 176.600 -0.391 0.000 0.988 180 E CA 0.946 57.062 56.400 -0.472 0.000 0.804 180 E CB -0.003 29.564 29.700 -0.221 0.000 0.745 180 E HN 0.415 nan 8.360 nan 0.000 0.458 181 E N 0.539 120.450 120.200 -0.481 0.000 2.106 181 E HA -0.103 4.249 4.350 0.004 0.000 0.192 181 E C 2.370 178.821 176.600 -0.249 0.000 0.984 181 E CA 0.486 56.710 56.400 -0.293 0.000 0.806 181 E CB -0.077 29.361 29.700 -0.436 0.000 0.750 181 E HN 0.272 nan 8.360 nan 0.000 0.458 182 L N 0.164 121.072 121.223 -0.526 0.000 2.046 182 L HA -0.199 4.143 4.340 0.004 0.000 0.208 182 L C 2.536 179.327 176.870 -0.131 0.000 1.077 182 L CA 1.102 55.688 54.840 -0.423 0.000 0.747 182 L CB -0.653 40.962 42.059 -0.740 0.000 0.896 182 L HN 0.138 nan 8.230 nan 0.000 0.432 183 Y N 0.203 120.420 120.300 -0.140 0.000 2.224 183 Y HA -0.177 4.375 4.550 0.003 0.000 0.289 183 Y C 2.698 178.594 175.900 -0.006 0.000 1.146 183 Y CA 0.542 58.617 58.100 -0.043 0.000 1.182 183 Y CB -1.362 37.081 38.460 -0.029 0.000 0.983 183 Y HN 0.118 nan 8.280 nan 0.000 0.524 184 A N -0.077 122.823 122.820 0.135 0.000 1.933 184 A HA -0.187 4.136 4.320 0.004 0.000 0.218 184 A C 2.397 180.061 177.584 0.133 0.000 1.175 184 A CA 1.700 53.807 52.037 0.118 0.000 0.628 184 A CB -0.686 18.361 19.000 0.079 0.000 0.814 184 A HN 0.383 nan 8.150 nan 0.000 0.444 185 M N -0.100 119.565 119.600 0.108 0.000 2.117 185 M HA -0.070 4.412 4.480 0.004 0.000 0.262 185 M C 1.938 178.400 176.300 0.270 0.000 1.065 185 M CA 1.670 57.053 55.300 0.138 0.000 1.114 185 M CB -0.851 31.766 32.600 0.029 0.000 1.361 185 M HN 0.436 nan 8.290 nan 0.000 0.408 186 L N -0.516 120.836 121.223 0.215 0.000 2.046 186 L HA -0.214 4.129 4.340 0.004 0.000 0.208 186 L C 2.590 179.543 176.870 0.137 0.000 1.077 186 L CA 1.195 56.176 54.840 0.234 0.000 0.747 186 L CB -0.701 41.460 42.059 0.170 0.000 0.896 186 L HN 0.297 nan 8.230 nan 0.000 0.432 187 R N -0.747 119.802 120.500 0.082 0.000 2.159 187 R HA -0.209 4.134 4.340 0.004 0.000 0.237 187 R C 2.235 178.582 176.300 0.077 0.000 1.131 187 R CA 1.554 57.675 56.100 0.035 0.000 0.982 187 R CB -0.397 29.998 30.300 0.157 0.000 0.868 187 R HN 0.240 nan 8.270 nan 0.000 0.453 188 F N -0.424 119.504 119.950 -0.037 0.000 2.134 188 F HA -0.206 4.324 4.527 0.004 0.000 0.299 188 F C 1.394 177.042 175.800 -0.253 0.000 1.097 188 F CA 1.428 59.321 58.000 -0.178 0.000 1.264 188 F CB -0.147 38.675 39.000 -0.297 0.000 1.001 188 F HN -0.015 nan 8.300 nan 0.000 0.479 189 W N 0.217 121.592 121.300 0.126 0.000 2.453 189 W HA 0.041 4.703 4.660 0.004 0.000 0.289 189 W C 2.146 178.667 176.519 0.002 0.000 1.215 189 W CA 0.631 58.014 57.345 0.064 0.000 1.297 189 W CB -0.506 29.095 29.460 0.235 0.000 1.113 189 W HN -0.064 nan 8.180 nan 0.000 0.551 190 L N 0.040 121.320 121.223 0.095 0.000 2.201 190 L HA -0.171 4.171 4.340 0.004 0.000 0.212 190 L C 1.649 178.507 176.870 -0.020 0.000 1.105 190 L CA 0.978 55.751 54.840 -0.111 0.000 0.775 190 L CB -0.604 41.015 42.059 -0.734 0.000 0.913 190 L HN -0.100 nan 8.230 nan 0.000 0.440 191 D N 0.309 120.709 120.400 -0.000 0.000 2.310 191 D HA -0.122 4.521 4.640 0.004 0.000 0.212 191 D C 1.822 178.129 176.300 0.012 0.000 0.965 191 D CA 0.963 55.015 54.000 0.086 0.000 0.879 191 D CB 0.043 40.859 40.800 0.026 0.000 0.921 191 D HN 0.299 nan 8.370 nan 0.000 0.510 192 K N -0.541 119.841 120.400 -0.030 0.000 2.487 192 K HA 0.175 4.497 4.320 0.004 0.000 0.192 192 K C 1.121 177.777 176.600 0.093 0.000 1.027 192 K CA 0.476 56.767 56.287 0.007 0.000 1.054 192 K CB 0.653 33.173 32.500 0.032 0.000 0.824 192 K HN 0.112 nan 8.250 nan 0.000 0.510 193 G N 0.959 109.831 108.800 0.120 0.000 2.159 193 G HA2 -0.220 3.743 3.960 0.004 0.000 0.227 193 G HA3 -0.220 3.743 3.960 0.004 0.000 0.227 193 G C 0.191 175.180 174.900 0.148 0.000 0.986 193 G CA -0.249 44.923 45.100 0.121 0.000 0.651 193 G HN 0.094 nan 8.290 nan 0.000 0.523 194 V N 1.164 121.205 119.914 0.212 0.000 2.694 194 V HA 0.255 4.378 4.120 0.004 0.000 0.306 194 V C 1.631 177.868 176.094 0.239 0.000 1.054 194 V CA 1.497 63.946 62.300 0.249 0.000 1.161 194 V CB 1.533 33.564 31.823 0.347 0.000 0.916 194 V HN 0.356 nan 8.190 nan 0.000 0.490 195 S N 2.196 118.040 115.700 0.239 0.000 2.517 195 S HA 0.340 4.813 4.470 0.004 0.000 0.214 195 S C 0.529 175.397 174.600 0.447 0.000 0.991 195 S CA 0.546 58.923 58.200 0.295 0.000 0.906 195 S CB 0.594 63.892 63.200 0.163 0.000 0.789 195 S HN 1.070 nan 8.310 nan 0.000 0.513 196 G N 0.633 109.682 108.800 0.416 0.000 2.677 196 G HA2 0.674 4.636 3.960 0.004 0.000 0.291 196 G HA3 0.674 4.636 3.960 0.004 0.000 0.291 196 G C -1.626 173.463 174.900 0.316 0.000 1.435 196 G CA -0.703 44.641 45.100 0.407 0.000 0.826 196 G HN 0.122 nan 8.290 nan 0.000 0.491 197 M N 1.235 120.968 119.600 0.223 0.000 2.326 197 M HA 0.444 4.927 4.480 0.004 0.000 0.292 197 M C -0.600 175.675 176.300 -0.041 0.000 1.081 197 M CA -0.851 54.493 55.300 0.072 0.000 0.919 197 M CB 2.956 35.598 32.600 0.069 0.000 1.634 197 M HN 0.450 nan 8.290 nan 0.000 0.451 198 R N 3.077 123.453 120.500 -0.206 0.000 2.295 198 R HA 0.464 4.807 4.340 0.004 0.000 0.324 198 R C -1.971 174.170 176.300 -0.265 0.000 0.968 198 R CA -0.227 55.714 56.100 -0.266 0.000 0.837 198 R CB 0.663 30.469 30.300 -0.823 0.000 1.133 198 R HN 0.551 nan 8.270 nan 0.000 0.450 199 F N 3.120 123.069 119.950 -0.003 0.000 2.350 199 F HA 0.354 4.883 4.527 0.005 0.000 0.365 199 F C 0.983 176.837 175.800 0.090 0.000 1.122 199 F CA -0.473 57.596 58.000 0.115 0.000 1.139 199 F CB 1.267 40.363 39.000 0.159 0.000 1.220 199 F HN 0.561 nan 8.300 nan 0.000 0.499 200 A N 2.472 125.428 122.820 0.225 0.000 2.546 200 A HA 0.229 4.552 4.320 0.004 0.000 0.243 200 A C 1.175 178.891 177.584 0.219 0.000 1.063 200 A CA 0.443 52.597 52.037 0.195 0.000 0.757 200 A CB -0.372 18.776 19.000 0.247 0.000 0.991 200 A HN 0.953 nan 8.150 nan 0.000 0.503 201 T N 1.828 116.465 114.554 0.139 0.000 3.398 201 T HA -0.168 4.185 4.350 0.004 0.000 0.408 201 T C 0.846 175.602 174.700 0.094 0.000 0.769 201 T CA 0.971 63.184 62.100 0.188 0.000 2.018 201 T CB -1.496 67.565 68.868 0.321 0.000 1.703 201 T HN 1.543 nan 8.240 nan 0.000 0.639 202 V N 1.571 121.442 119.914 -0.071 0.000 2.913 202 V HA 0.162 4.285 4.120 0.004 0.000 0.260 202 V C 2.317 178.052 176.094 -0.599 0.000 1.098 202 V CA 2.367 64.365 62.300 -0.503 0.000 1.121 202 V CB -0.627 31.091 31.823 -0.174 0.000 0.714 202 V HN 0.926 nan 8.190 nan 0.000 0.487 203 A N -0.495 122.198 122.820 -0.212 0.000 2.251 203 A HA 0.054 4.376 4.320 0.004 0.000 0.209 203 A C 1.977 179.557 177.584 -0.006 0.000 1.187 203 A CA 1.043 53.054 52.037 -0.043 0.000 0.823 203 A CB -0.435 18.560 19.000 -0.009 0.000 0.846 203 A HN 0.657 nan 8.150 nan 0.000 0.486 204 T N -4.458 110.137 114.554 0.067 0.000 3.069 204 T HA 0.099 4.451 4.350 0.004 0.000 0.252 204 T C 1.285 176.209 174.700 0.372 0.000 1.053 204 T CA -0.051 62.228 62.100 0.298 0.000 0.964 204 T CB -0.519 68.674 68.868 0.541 0.000 1.005 204 T HN 0.292 nan 8.240 nan 0.000 0.532 205 Y N 2.496 122.821 120.300 0.041 0.000 2.256 205 Y HA 0.156 4.708 4.550 0.004 0.000 0.288 205 Y C 1.740 177.649 175.900 0.016 0.000 1.155 205 Y CA -0.378 57.614 58.100 -0.180 0.000 1.203 205 Y CB -0.911 37.054 38.460 -0.824 0.000 0.980 205 Y HN 0.316 nan 8.280 nan 0.000 0.530 206 S N 0.591 116.440 115.700 0.248 0.000 2.499 206 S HA 0.441 4.914 4.470 0.004 0.000 0.279 206 S C -0.251 174.484 174.600 0.225 0.000 1.219 206 S CA -0.680 57.689 58.200 0.283 0.000 1.062 206 S CB 0.509 63.765 63.200 0.094 0.000 0.978 206 S HN -0.003 nan 8.310 nan 0.000 0.489 207 K N 2.084 122.610 120.400 0.210 0.000 2.139 207 K HA 0.499 4.822 4.320 0.004 0.000 0.243 207 K C -0.277 176.302 176.600 -0.035 0.000 0.983 207 K CA -0.415 55.903 56.287 0.053 0.000 0.890 207 K CB 1.018 33.372 32.500 -0.244 0.000 1.090 207 K HN 0.513 nan 8.250 nan 0.000 0.445 208 T N 3.811 118.312 114.554 -0.088 0.000 2.749 208 T HA 0.289 4.642 4.350 0.004 0.000 0.295 208 T C -2.405 172.099 174.700 -0.328 0.000 0.936 208 T CA -1.370 60.669 62.100 -0.102 0.000 1.060 208 T CB 0.766 69.665 68.868 0.051 0.000 0.904 208 T HN 0.261 nan 8.240 nan 0.000 0.500 209 P HA 0.187 nan 4.420 nan 0.000 0.262 209 P C 1.093 178.292 177.300 -0.168 0.000 1.182 209 P CA 0.841 63.837 63.100 -0.174 0.000 0.761 209 P CB 0.271 31.942 31.700 -0.049 0.000 0.795 210 G N 2.945 111.645 108.800 -0.166 0.000 2.225 210 G HA2 -0.334 3.629 3.960 0.004 0.000 0.254 210 G HA3 -0.334 3.629 3.960 0.004 0.000 0.254 210 G C 0.407 175.346 174.900 0.065 0.000 0.988 210 G CA -0.183 44.903 45.100 -0.022 0.000 0.625 210 G HN 0.435 nan 8.290 nan 0.000 0.527 211 F N 0.419 120.400 119.950 0.053 0.000 2.943 211 F HA -0.131 4.399 4.527 0.005 0.000 0.258 211 F C -0.683 175.072 175.800 -0.073 0.000 0.995 211 F CA 0.494 58.488 58.000 -0.010 0.000 0.896 211 F CB -1.822 37.155 39.000 -0.038 0.000 0.821 211 F HN 0.387 nan 8.300 nan 0.000 0.828 212 P HA 0.062 nan 4.420 nan 0.000 0.272 212 P C 0.280 177.638 177.300 0.097 0.000 1.230 212 P CA -0.192 62.956 63.100 0.079 0.000 0.788 212 P CB 0.858 32.603 31.700 0.075 0.000 0.949 213 D N 0.806 121.239 120.400 0.055 0.000 2.423 213 D HA 0.090 4.733 4.640 0.004 0.000 0.238 213 D C 0.547 176.933 176.300 0.143 0.000 1.142 213 D CA 0.287 54.334 54.000 0.079 0.000 0.884 213 D CB 0.520 41.340 40.800 0.032 0.000 1.199 213 D HN 0.249 nan 8.370 nan 0.000 0.438 214 L N 1.682 123.026 121.223 0.201 0.000 2.426 214 L HA 0.090 4.432 4.340 0.004 0.000 0.271 214 L C 1.492 178.408 176.870 0.077 0.000 1.169 214 L CA -0.331 54.605 54.840 0.159 0.000 0.836 214 L CB 0.656 42.805 42.059 0.149 0.000 1.112 214 L HN 0.468 nan 8.230 nan 0.000 0.465 215 T N -0.429 114.155 114.554 0.050 0.000 2.726 215 T HA 0.159 4.512 4.350 0.004 0.000 0.294 215 T C -1.867 172.841 174.700 0.015 0.000 1.013 215 T CA -1.447 60.668 62.100 0.026 0.000 0.996 215 T CB 0.810 69.688 68.868 0.016 0.000 1.016 215 T HN 0.357 nan 8.240 nan 0.000 0.529 216 P HA 0.013 nan 4.420 nan 0.000 0.215 216 P C 1.919 179.217 177.300 -0.003 0.000 1.153 216 P CA 1.958 65.059 63.100 0.002 0.000 0.853 216 P CB -0.307 31.392 31.700 -0.002 0.000 0.788 217 E N 0.342 120.537 120.200 -0.008 0.000 2.015 217 E HA -0.255 4.098 4.350 0.004 0.000 0.191 217 E C 2.023 178.607 176.600 -0.027 0.000 0.991 217 E CA 1.437 57.826 56.400 -0.019 0.000 0.802 217 E CB -1.780 27.907 29.700 -0.021 0.000 0.759 217 E HN 0.383 nan 8.360 nan 0.000 0.447 218 Q N -1.306 118.480 119.800 -0.023 0.000 2.217 218 Q HA -0.180 4.163 4.340 0.004 0.000 0.209 218 Q C 2.294 178.272 176.000 -0.038 0.000 0.988 218 Q CA 1.847 57.626 55.803 -0.040 0.000 0.878 218 Q CB -0.224 28.503 28.738 -0.018 0.000 0.909 218 Q HN 0.514 nan 8.270 nan 0.000 0.424 219 M N 0.575 120.171 119.600 -0.006 0.000 2.296 219 M HA -0.118 4.365 4.480 0.004 0.000 0.265 219 M C 1.392 177.729 176.300 0.061 0.000 1.064 219 M CA 1.518 56.832 55.300 0.023 0.000 1.109 219 M CB 0.208 32.815 32.600 0.012 0.000 1.396 219 M HN -0.043 nan 8.290 nan 0.000 0.430 220 K N -0.632 119.774 120.400 0.010 0.000 2.097 220 K HA -0.088 4.235 4.320 0.004 0.000 0.205 220 K C 0.740 177.308 176.600 -0.052 0.000 1.050 220 K CA 1.190 57.476 56.287 -0.001 0.000 0.938 220 K CB -0.317 32.165 32.500 -0.030 0.000 0.718 220 K HN 0.423 nan 8.250 nan 0.000 0.442 221 N N 0.427 119.057 118.700 -0.116 0.000 2.844 221 N HA 0.077 4.819 4.740 0.004 0.000 0.268 221 N C 0.308 175.602 175.510 -0.360 0.000 1.574 221 N CA -0.275 52.618 53.050 -0.261 0.000 0.838 221 N CB 0.359 38.719 38.487 -0.212 0.000 1.177 221 N HN 0.026 nan 8.380 nan 0.000 0.495 222 F N 0.663 120.364 119.950 -0.415 0.000 2.293 222 F HA 0.179 4.708 4.527 0.004 0.000 0.300 222 F C 2.084 177.288 175.800 -0.993 0.000 1.086 222 F CA 0.575 58.142 58.000 -0.722 0.000 1.375 222 F CB -0.463 38.026 39.000 -0.851 0.000 1.045 222 F HN 0.184 nan 8.300 nan 0.000 0.516 223 A N 0.713 122.865 122.820 -1.114 0.000 1.940 223 A HA -0.262 4.061 4.320 0.004 0.000 0.219 223 A C 2.366 179.605 177.584 -0.576 0.000 1.176 223 A CA 1.940 53.517 52.037 -0.766 0.000 0.631 223 A CB -1.014 17.552 19.000 -0.723 0.000 0.814 223 A HN 0.628 nan 8.150 nan 0.000 0.446 224 E N -0.236 119.673 120.200 -0.485 0.000 2.072 224 E HA -0.077 4.276 4.350 0.004 0.000 0.191 224 E C 2.151 178.611 176.600 -0.235 0.000 0.985 224 E CA 0.931 57.140 56.400 -0.319 0.000 0.801 224 E CB -0.273 29.279 29.700 -0.246 0.000 0.750 224 E HN 0.529 nan 8.360 nan 0.000 0.452 225 A N 0.491 123.150 122.820 -0.269 0.000 1.908 225 A HA -0.186 4.137 4.320 0.004 0.000 0.218 225 A C 1.773 179.327 177.584 -0.050 0.000 1.181 225 A CA 1.339 53.282 52.037 -0.157 0.000 0.627 225 A CB -0.882 18.009 19.000 -0.182 0.000 0.818 225 A HN 0.425 nan 8.150 nan 0.000 0.445 226 Y N 1.149 121.285 120.300 -0.272 0.000 2.639 226 Y HA -0.070 4.482 4.550 0.004 0.000 0.297 226 Y C 2.601 178.443 175.900 -0.097 0.000 1.151 226 Y CA 1.010 58.937 58.100 -0.289 0.000 1.335 226 Y CB -1.419 36.648 38.460 -0.656 0.000 0.994 226 Y HN 0.524 nan 8.280 nan 0.000 0.548 227 T N -3.785 110.786 114.554 0.029 0.000 3.086 227 T HA 0.030 4.383 4.350 0.004 0.000 0.250 227 T C 0.976 175.698 174.700 0.036 0.000 1.074 227 T CA 0.030 62.146 62.100 0.027 0.000 0.988 227 T CB 0.053 68.897 68.868 -0.039 0.000 0.988 227 T HN 0.053 nan 8.240 nan 0.000 0.530 228 Q N 1.703 121.524 119.800 0.035 0.000 2.212 228 Q HA 0.326 4.669 4.340 0.004 0.000 0.213 228 Q C 0.934 176.951 176.000 0.028 0.000 0.874 228 Q CA -0.256 55.562 55.803 0.025 0.000 0.965 228 Q CB 0.171 28.919 28.738 0.016 0.000 1.074 228 Q HN 0.639 nan 8.270 nan 0.000 0.473 229 G N 2.943 111.766 108.800 0.038 0.000 2.353 229 G HA2 0.106 4.068 3.960 0.004 0.000 0.239 229 G HA3 0.106 4.068 3.960 0.004 0.000 0.239 229 G C -1.297 173.583 174.900 -0.033 0.000 1.295 229 G CA -0.666 44.451 45.100 0.029 0.000 0.884 229 G HN 0.070 nan 8.290 nan 0.000 0.537 230 P HA -0.078 nan 4.420 nan 0.000 0.222 230 P C 0.778 177.995 177.300 -0.137 0.000 1.147 230 P CA 0.794 63.855 63.100 -0.064 0.000 0.790 230 P CB 0.436 32.113 31.700 -0.038 0.000 0.780 231 N N -0.660 117.906 118.700 -0.222 0.000 2.230 231 N HA 0.039 4.781 4.740 0.004 0.000 0.202 231 N C 1.560 176.676 175.510 -0.657 0.000 1.119 231 N CA -0.187 52.569 53.050 -0.490 0.000 0.851 231 N CB -0.108 37.953 38.487 -0.711 0.000 0.990 231 N HN 0.065 nan 8.380 nan 0.000 0.497 232 L N 1.608 122.589 121.223 -0.403 0.000 1.971 232 L HA -0.210 4.132 4.340 0.004 0.000 0.215 232 L C 2.040 178.589 176.870 -0.536 0.000 1.072 232 L CA 2.011 56.584 54.840 -0.444 0.000 0.758 232 L CB -0.669 41.081 42.059 -0.516 0.000 0.889 232 L HN 0.258 nan 8.230 nan 0.000 0.433 233 H N -0.765 118.130 119.070 -0.292 0.000 2.457 233 H HA -0.081 4.477 4.556 0.004 0.000 0.294 233 H C 2.339 177.570 175.328 -0.163 0.000 1.064 233 H CA 1.344 57.230 56.048 -0.271 0.000 1.330 233 H CB -0.111 29.468 29.762 -0.306 0.000 1.395 233 H HN 0.425 nan 8.280 nan 0.000 0.541 234 R N 0.385 120.808 120.500 -0.129 0.000 2.075 234 R HA -0.154 4.188 4.340 0.004 0.000 0.232 234 R C 1.565 177.919 176.300 0.090 0.000 1.126 234 R CA 1.241 57.301 56.100 -0.066 0.000 0.963 234 R CB -0.089 30.106 30.300 -0.174 0.000 0.858 234 R HN 0.167 nan 8.270 nan 0.000 0.435 235 Y N 0.857 121.206 120.300 0.083 0.000 2.220 235 Y HA -0.083 4.469 4.550 0.004 0.000 0.291 235 Y C 2.156 178.172 175.900 0.193 0.000 1.129 235 Y CA 0.668 58.890 58.100 0.204 0.000 1.161 235 Y CB -0.587 37.966 38.460 0.155 0.000 0.997 235 Y HN 0.031 nan 8.280 nan 0.000 0.522 236 L N -0.502 120.826 121.223 0.174 0.000 2.093 236 L HA -0.229 4.113 4.340 0.004 0.000 0.208 236 L C 2.300 179.267 176.870 0.163 0.000 1.085 236 L CA 1.313 56.228 54.840 0.126 0.000 0.755 236 L CB -0.617 41.424 42.059 -0.029 0.000 0.904 236 L HN 0.223 nan 8.230 nan 0.000 0.435 237 Q N -0.297 119.577 119.800 0.124 0.000 2.167 237 Q HA -0.241 4.101 4.340 0.004 0.000 0.202 237 Q C 2.099 178.195 176.000 0.161 0.000 0.970 237 Q CA 1.432 57.299 55.803 0.106 0.000 0.855 237 Q CB -0.009 28.756 28.738 0.046 0.000 0.911 237 Q HN 0.488 nan 8.270 nan 0.000 0.438 238 E N 0.767 121.089 120.200 0.203 0.000 2.072 238 E HA -0.195 4.158 4.350 0.004 0.000 0.190 238 E C 2.016 178.631 176.600 0.025 0.000 0.982 238 E CA 0.750 57.257 56.400 0.179 0.000 0.803 238 E CB -0.019 29.872 29.700 0.318 0.000 0.755 238 E HN 0.302 nan 8.360 nan 0.000 0.453 239 M N -0.227 119.440 119.600 0.111 0.000 2.117 239 M HA -0.219 4.263 4.480 0.004 0.000 0.262 239 M C 2.113 178.452 176.300 0.065 0.000 1.065 239 M CA 2.060 57.309 55.300 -0.084 0.000 1.114 239 M CB -0.218 32.630 32.600 0.414 0.000 1.361 239 M HN 0.235 nan 8.290 nan 0.000 0.408 240 H N -0.099 119.061 119.070 0.150 0.000 2.321 240 H HA -0.153 4.406 4.556 0.004 0.000 0.300 240 H C 2.125 177.498 175.328 0.074 0.000 1.087 240 H CA 2.231 58.406 56.048 0.213 0.000 1.319 240 H CB 0.015 29.860 29.762 0.138 0.000 1.379 240 H HN 0.442 nan 8.280 nan 0.000 0.501 241 E N 0.681 121.005 120.200 0.207 0.000 2.077 241 E HA -0.172 4.181 4.350 0.004 0.000 0.193 241 E C 1.577 178.197 176.600 0.033 0.000 0.989 241 E CA 1.124 57.591 56.400 0.111 0.000 0.800 241 E CB 0.117 29.880 29.700 0.104 0.000 0.746 241 E HN 0.507 nan 8.360 nan 0.000 0.452 242 K N -0.251 120.120 120.400 -0.049 0.000 2.314 242 K HA 0.036 4.359 4.320 0.004 0.000 0.198 242 K C 1.869 178.489 176.600 0.033 0.000 1.045 242 K CA 0.421 56.688 56.287 -0.033 0.000 0.988 242 K CB 0.838 33.192 32.500 -0.244 0.000 0.783 242 K HN 0.048 nan 8.250 nan 0.000 0.484 243 V N -0.567 119.275 119.914 -0.119 0.000 3.264 243 V HA -0.015 4.108 4.120 0.004 0.000 0.217 243 V C 1.525 177.518 176.094 -0.168 0.000 1.236 243 V CA 0.323 62.532 62.300 -0.152 0.000 1.287 243 V CB -0.481 31.000 31.823 -0.568 0.000 1.241 243 V HN -0.042 nan 8.190 nan 0.000 0.518 244 F N 1.598 121.542 119.950 -0.010 0.000 2.250 244 F HA -0.158 4.371 4.527 0.004 0.000 0.301 244 F C 2.095 177.767 175.800 -0.214 0.000 1.077 244 F CA 1.825 59.762 58.000 -0.106 0.000 1.348 244 F CB -0.579 38.233 39.000 -0.314 0.000 1.040 244 F HN 0.286 nan 8.300 nan 0.000 0.509 245 D N -1.148 119.073 120.400 -0.297 0.000 2.309 245 D HA -0.160 4.483 4.640 0.004 0.000 0.212 245 D C 1.666 177.731 176.300 -0.392 0.000 0.968 245 D CA 1.077 54.884 54.000 -0.323 0.000 0.882 245 D CB -0.171 40.409 40.800 -0.366 0.000 0.918 245 D HN 0.304 nan 8.370 nan 0.000 0.503 246 H N -1.685 117.390 119.070 0.007 0.000 2.586 246 H HA 0.172 4.730 4.556 0.004 0.000 0.273 246 H C -0.276 174.831 175.328 -0.368 0.000 0.997 246 H CA 0.183 56.127 56.048 -0.174 0.000 1.177 246 H CB 0.133 29.729 29.762 -0.276 0.000 1.471 246 H HN 0.207 nan 8.280 nan 0.000 0.538 247 Y N -0.452 119.919 120.300 0.119 0.000 2.698 247 Y HA 0.233 4.786 4.550 0.004 0.000 0.332 247 Y C 0.294 176.307 175.900 0.188 0.000 1.119 247 Y CA -1.178 57.017 58.100 0.157 0.000 1.109 247 Y CB 1.182 39.745 38.460 0.172 0.000 1.308 247 Y HN -0.174 nan 8.280 nan 0.000 0.499 248 D N 0.410 121.056 120.400 0.409 0.000 2.891 248 D HA 0.442 5.085 4.640 0.004 0.000 0.312 248 D C -0.966 175.589 176.300 0.425 0.000 1.354 248 D CA -0.047 54.169 54.000 0.360 0.000 0.838 248 D CB -0.240 40.737 40.800 0.294 0.000 1.117 248 D HN 0.618 nan 8.370 nan 0.000 0.473 249 A N 0.007 123.092 122.820 0.442 0.000 2.306 249 A HA 0.588 4.910 4.320 0.004 0.000 0.314 249 A C -0.216 177.551 177.584 0.305 0.000 1.164 249 A CA -0.647 51.648 52.037 0.430 0.000 0.822 249 A CB 1.373 20.646 19.000 0.455 0.000 1.130 249 A HN 0.184 nan 8.150 nan 0.000 0.496 250 V N 2.608 122.662 119.914 0.234 0.000 2.607 250 V HA 0.641 4.764 4.120 0.004 0.000 0.289 250 V C 0.424 176.428 176.094 -0.149 0.000 1.053 250 V CA 0.509 62.692 62.300 -0.194 0.000 0.996 250 V CB 1.497 32.942 31.823 -0.629 0.000 0.995 250 V HN 1.182 nan 8.190 nan 0.000 0.476 251 T N 4.116 118.482 114.554 -0.314 0.000 2.829 251 T HA 0.849 5.201 4.350 0.004 0.000 0.280 251 T C -0.502 174.092 174.700 -0.176 0.000 0.999 251 T CA -0.230 61.756 62.100 -0.190 0.000 0.983 251 T CB 1.648 70.239 68.868 -0.461 0.000 0.968 251 T HN 1.411 nan 8.240 nan 0.000 0.446 252 A N 1.938 124.770 122.820 0.020 0.000 2.353 252 A HA 0.833 5.156 4.320 0.004 0.000 0.299 252 A C 0.210 177.904 177.584 0.183 0.000 1.089 252 A CA -0.755 51.268 52.037 -0.023 0.000 0.736 252 A CB 1.103 20.039 19.000 -0.107 0.000 1.195 252 A HN 1.311 nan 8.150 nan 0.000 0.447 253 G N 0.932 109.795 108.800 0.106 0.000 2.332 253 G HA2 0.492 4.455 3.960 0.004 0.000 0.310 253 G HA3 0.492 4.455 3.960 0.004 0.000 0.310 253 G C -0.273 174.729 174.900 0.170 0.000 1.123 253 G CA -0.322 44.856 45.100 0.131 0.000 0.873 253 G HN 0.755 nan 8.290 nan 0.000 0.460 254 E N 3.116 123.397 120.200 0.134 0.000 1.941 254 E HA 0.117 4.470 4.350 0.004 0.000 0.275 254 E C 0.067 176.712 176.600 0.075 0.000 1.113 254 E CA -0.396 56.092 56.400 0.147 0.000 0.878 254 E CB 0.254 29.984 29.700 0.050 0.000 1.070 254 E HN 0.392 nan 8.360 nan 0.000 0.399 255 I N 6.384 126.962 120.570 0.013 0.000 2.212 255 I HA 0.056 4.228 4.170 0.004 0.000 0.285 255 I C 0.103 176.037 176.117 -0.304 0.000 1.116 255 I CA -0.412 60.732 61.300 -0.260 0.000 1.644 255 I CB -0.600 37.115 38.000 -0.476 0.000 1.485 255 I HN 0.429 nan 8.210 nan 0.000 0.728 256 F N 3.851 123.467 119.950 -0.555 0.000 2.472 256 F HA 0.481 5.011 4.527 0.004 0.000 0.364 256 F C 1.274 176.746 175.800 -0.545 0.000 1.090 256 F CA 0.067 57.481 58.000 -0.977 0.000 1.188 256 F CB 0.539 39.125 39.000 -0.690 0.000 1.105 256 F HN 0.562 nan 8.300 nan 0.000 0.536 257 G N 3.655 111.829 108.800 -1.045 0.000 2.225 257 G HA2 -0.145 3.818 3.960 0.004 0.000 0.254 257 G HA3 -0.145 3.818 3.960 0.004 0.000 0.254 257 G C 0.243 174.879 174.900 -0.439 0.000 0.988 257 G CA 0.014 44.601 45.100 -0.855 0.000 0.625 257 G HN 1.308 nan 8.290 nan 0.000 0.527 258 A N 0.912 123.538 122.820 -0.324 0.000 2.340 258 A HA 0.723 5.046 4.320 0.004 0.000 0.268 258 A C -1.668 175.842 177.584 -0.124 0.000 1.100 258 A CA -0.825 51.111 52.037 -0.169 0.000 0.803 258 A CB 0.340 19.276 19.000 -0.106 0.000 1.043 258 A HN 0.185 nan 8.150 nan 0.000 0.488 259 P HA 0.107 nan 4.420 nan 0.000 0.271 259 P C 0.862 178.147 177.300 -0.024 0.000 1.216 259 P CA -0.426 62.644 63.100 -0.050 0.000 0.776 259 P CB 0.533 32.213 31.700 -0.032 0.000 0.881 260 L N 3.670 124.878 121.223 -0.025 0.000 2.187 260 L HA -0.196 4.147 4.340 0.004 0.000 0.213 260 L C 1.836 178.710 176.870 0.006 0.000 1.100 260 L CA 1.799 56.630 54.840 -0.015 0.000 0.765 260 L CB -0.992 41.055 42.059 -0.020 0.000 0.904 260 L HN 0.416 nan 8.230 nan 0.000 0.437 261 N N -0.741 117.963 118.700 0.006 0.000 2.364 261 N HA -0.256 4.487 4.740 0.004 0.000 0.183 261 N C 1.456 176.986 175.510 0.034 0.000 1.022 261 N CA 1.495 54.553 53.050 0.013 0.000 0.883 261 N CB -0.395 38.094 38.487 0.003 0.000 0.965 261 N HN 0.631 nan 8.380 nan 0.000 0.438 262 Q N -0.009 119.832 119.800 0.068 0.000 2.392 262 Q HA 0.167 4.509 4.340 0.004 0.000 0.203 262 Q C 1.936 178.094 176.000 0.262 0.000 0.917 262 Q CA -0.030 55.856 55.803 0.139 0.000 0.939 262 Q CB 0.473 29.328 28.738 0.195 0.000 1.063 262 Q HN 0.161 nan 8.270 nan 0.000 0.516 263 V N 1.644 121.665 119.914 0.178 0.000 2.392 263 V HA -0.199 3.923 4.120 0.004 0.000 0.249 263 V C -0.884 175.355 176.094 0.241 0.000 1.059 263 V CA 1.857 64.273 62.300 0.193 0.000 1.051 263 V CB -1.347 30.493 31.823 0.029 0.000 0.658 263 V HN 0.255 nan 8.190 nan 0.000 0.455 264 P HA -0.129 nan 4.420 nan 0.000 0.219 264 P C 1.770 179.088 177.300 0.029 0.000 1.146 264 P CA 1.260 64.407 63.100 0.078 0.000 0.808 264 P CB -0.089 31.635 31.700 0.040 0.000 0.779 265 L N -3.163 118.034 121.223 -0.043 0.000 2.275 265 L HA -0.110 4.233 4.340 0.004 0.000 0.215 265 L C 1.851 178.522 176.870 -0.331 0.000 1.119 265 L CA 1.210 55.823 54.840 -0.378 0.000 0.790 265 L CB -0.683 40.865 42.059 -0.851 0.000 0.919 265 L HN -0.029 nan 8.230 nan 0.000 0.443 266 F N -0.339 119.579 119.950 -0.053 0.000 2.387 266 F HA 0.040 4.570 4.527 0.006 0.000 0.294 266 F C 2.038 177.827 175.800 -0.019 0.000 1.093 266 F CA 0.675 58.691 58.000 0.027 0.000 1.420 266 F CB -0.005 39.019 39.000 0.041 0.000 1.086 266 F HN -0.019 nan 8.300 nan 0.000 0.531 267 I N -4.085 116.597 120.570 0.187 0.000 4.181 267 I HA 0.205 4.377 4.170 0.004 0.000 0.331 267 I C 0.251 176.439 176.117 0.119 0.000 1.312 267 I CA -0.218 61.158 61.300 0.127 0.000 1.146 267 I CB -0.123 37.953 38.000 0.126 0.000 1.074 267 I HN -0.227 nan 8.210 nan 0.000 0.402 268 D N 3.185 123.636 120.400 0.085 0.000 2.451 268 D HA -0.062 4.581 4.640 0.004 0.000 0.254 268 D C 1.537 177.869 176.300 0.053 0.000 1.204 268 D CA 0.855 54.907 54.000 0.086 0.000 0.896 268 D CB 1.361 42.167 40.800 0.009 0.000 1.136 268 D HN 0.440 nan 8.370 nan 0.000 0.499 269 S N 4.428 120.203 115.700 0.125 0.000 2.419 269 S HA -0.230 4.243 4.470 0.004 0.000 0.235 269 S C 1.650 176.236 174.600 -0.024 0.000 1.019 269 S CA 0.772 59.027 58.200 0.092 0.000 0.982 269 S CB -0.095 63.217 63.200 0.187 0.000 0.789 269 S HN 0.584 nan 8.310 nan 0.000 0.490 270 R N 0.947 121.379 120.500 -0.113 0.000 2.189 270 R HA 0.171 4.513 4.340 0.004 0.000 0.223 270 R C 2.367 178.574 176.300 -0.154 0.000 1.092 270 R CA 0.926 56.918 56.100 -0.179 0.000 0.989 270 R CB -0.217 29.889 30.300 -0.323 0.000 0.876 270 R HN 0.442 nan 8.270 nan 0.000 0.457 271 R N 0.869 121.283 120.500 -0.145 0.000 2.299 271 R HA 0.062 4.405 4.340 0.004 0.000 0.197 271 R C 0.054 176.235 176.300 -0.198 0.000 0.971 271 R CA 0.133 56.141 56.100 -0.154 0.000 1.030 271 R CB 0.086 30.296 30.300 -0.151 0.000 0.932 271 R HN 0.044 nan 8.270 nan 0.000 0.477 272 K N 0.658 120.897 120.400 -0.269 0.000 3.257 272 K HA -0.264 4.058 4.320 0.004 0.000 0.270 272 K C -0.245 175.980 176.600 -0.626 0.000 0.984 272 K CA 0.755 56.674 56.287 -0.614 0.000 0.739 272 K CB -0.891 31.276 32.500 -0.554 0.000 1.351 272 K HN 0.435 nan 8.250 nan 0.000 0.463 273 E N -0.290 119.746 120.200 -0.274 0.000 3.076 273 E HA 0.321 4.674 4.350 0.004 0.000 0.279 273 E C 0.391 177.005 176.600 0.024 0.000 0.945 273 E CA -0.425 55.935 56.400 -0.065 0.000 1.046 273 E CB 0.378 30.062 29.700 -0.026 0.000 2.828 273 E HN 0.130 nan 8.360 nan 0.000 0.582 274 L N 1.209 122.426 121.223 -0.010 0.000 2.313 274 L HA 0.285 4.628 4.340 0.004 0.000 0.268 274 L C 0.448 177.283 176.870 -0.059 0.000 1.010 274 L CA -0.676 54.120 54.840 -0.074 0.000 0.814 274 L CB 1.091 43.107 42.059 -0.071 0.000 1.304 274 L HN 0.214 nan 8.230 nan 0.000 0.441 275 D N 0.498 120.790 120.400 -0.179 0.000 2.201 275 D HA 0.095 4.738 4.640 0.004 0.000 0.209 275 D C 0.270 176.478 176.300 -0.153 0.000 0.961 275 D CA 1.173 55.014 54.000 -0.265 0.000 0.861 275 D CB 0.566 40.870 40.800 -0.826 0.000 0.997 275 D HN 0.453 nan 8.370 nan 0.000 0.486 276 M N -1.115 118.371 119.600 -0.190 0.000 2.618 276 M HA 0.711 5.194 4.480 0.004 0.000 0.281 276 M C -1.770 174.431 176.300 -0.166 0.000 1.267 276 M CA -1.110 54.144 55.300 -0.076 0.000 0.845 276 M CB 2.905 35.506 32.600 0.002 0.000 1.732 276 M HN -0.231 nan 8.290 nan 0.000 0.461 277 A N 1.160 123.870 122.820 -0.184 0.000 2.355 277 A HA 0.885 5.208 4.320 0.004 0.000 0.324 277 A C -1.857 175.551 177.584 -0.294 0.000 1.117 277 A CA -0.513 51.415 52.037 -0.182 0.000 0.785 277 A CB 1.023 19.962 19.000 -0.101 0.000 1.254 277 A HN 0.706 nan 8.150 nan 0.000 0.453 278 F N 1.450 121.352 119.950 -0.080 0.000 2.403 278 F HA 0.469 4.999 4.527 0.004 0.000 0.355 278 F C 0.987 176.898 175.800 0.186 0.000 1.119 278 F CA 0.024 58.031 58.000 0.012 0.000 1.007 278 F CB 2.208 41.099 39.000 -0.182 0.000 1.194 278 F HN 0.658 nan 8.300 nan 0.000 0.443 279 T N -1.095 113.692 114.554 0.389 0.000 2.952 279 T HA 0.486 4.839 4.350 0.004 0.000 0.286 279 T C 0.058 175.091 174.700 0.555 0.000 1.024 279 T CA -0.449 61.882 62.100 0.384 0.000 1.029 279 T CB 1.391 70.330 68.868 0.117 0.000 1.094 279 T HN 0.234 nan 8.240 nan 0.000 0.515 280 F N -0.384 119.628 119.950 0.105 0.000 2.682 280 F HA 0.302 4.832 4.527 0.005 0.000 0.308 280 F C 1.421 177.255 175.800 0.056 0.000 1.093 280 F CA -1.207 56.871 58.000 0.130 0.000 1.244 280 F CB -0.646 38.474 39.000 0.199 0.000 1.052 280 F HN 0.534 nan 8.300 nan 0.000 0.573 281 D N 0.612 121.122 120.400 0.184 0.000 2.116 281 D HA -0.220 4.423 4.640 0.004 0.000 0.193 281 D C 2.218 178.549 176.300 0.053 0.000 0.998 281 D CA 1.421 55.473 54.000 0.087 0.000 0.836 281 D CB -0.088 40.719 40.800 0.012 0.000 0.951 281 D HN 0.168 nan 8.370 nan 0.000 0.449 282 L N -0.203 120.966 121.223 -0.090 0.000 2.102 282 L HA 0.079 4.422 4.340 0.004 0.000 0.202 282 L C 1.868 178.745 176.870 0.012 0.000 1.076 282 L CA 0.972 55.687 54.840 -0.209 0.000 0.761 282 L CB -0.423 41.323 42.059 -0.521 0.000 0.921 282 L HN -0.011 nan 8.230 nan 0.000 0.444 283 I N -0.239 120.326 120.570 -0.009 0.000 2.423 283 I HA -0.192 3.980 4.170 0.004 0.000 0.254 283 I C 1.673 178.016 176.117 0.377 0.000 1.151 283 I CA 1.363 62.809 61.300 0.243 0.000 1.421 283 I CB -0.350 37.681 38.000 0.052 0.000 1.079 283 I HN 0.226 nan 8.210 nan 0.000 0.431 284 R N -0.536 120.149 120.500 0.308 0.000 2.507 284 R HA 0.062 4.405 4.340 0.004 0.000 0.298 284 R C 1.468 177.952 176.300 0.307 0.000 0.999 284 R CA 0.048 56.321 56.100 0.287 0.000 1.082 284 R CB -0.734 29.730 30.300 0.274 0.000 1.246 284 R HN 0.550 nan 8.270 nan 0.000 0.553 285 Y N 1.475 121.869 120.300 0.156 0.000 2.384 285 Y HA -0.125 4.428 4.550 0.004 0.000 0.289 285 Y C 0.569 176.533 175.900 0.105 0.000 1.152 285 Y CA 0.911 59.079 58.100 0.113 0.000 1.258 285 Y CB -0.304 38.225 38.460 0.115 0.000 0.979 285 Y HN -0.040 nan 8.280 nan 0.000 0.549 286 D N -0.527 119.772 120.400 -0.169 0.000 2.593 286 D HA 0.179 4.822 4.640 0.004 0.000 0.241 286 D C -0.196 176.045 176.300 -0.098 0.000 1.257 286 D CA -0.319 53.494 54.000 -0.312 0.000 0.828 286 D CB -0.233 40.287 40.800 -0.467 0.000 1.049 286 D HN 0.183 nan 8.370 nan 0.000 0.490 287 R N 0.784 121.271 120.500 -0.022 0.000 2.460 287 R HA 0.715 5.058 4.340 0.004 0.000 0.303 287 R C -0.358 175.912 176.300 -0.051 0.000 0.968 287 R CA -0.519 55.566 56.100 -0.026 0.000 0.889 287 R CB 1.223 31.542 30.300 0.032 0.000 1.123 287 R HN 0.048 nan 8.270 nan 0.000 0.455 288 A N 3.884 126.647 122.820 -0.095 0.000 2.327 288 A HA 0.208 4.531 4.320 0.004 0.000 0.255 288 A C 1.027 178.551 177.584 -0.101 0.000 1.099 288 A CA -0.339 51.621 52.037 -0.128 0.000 0.801 288 A CB 0.099 18.974 19.000 -0.210 0.000 1.062 288 A HN 0.911 nan 8.150 nan 0.000 0.496 289 L N -0.223 120.936 121.223 -0.106 0.000 2.127 289 L HA -0.180 4.163 4.340 0.004 0.000 0.211 289 L C 1.771 178.612 176.870 -0.048 0.000 1.089 289 L CA 1.777 56.568 54.840 -0.082 0.000 0.757 289 L CB -0.575 41.431 42.059 -0.089 0.000 0.899 289 L HN 0.946 nan 8.230 nan 0.000 0.434 290 D N -0.305 120.040 120.400 -0.091 0.000 2.363 290 D HA -0.142 4.500 4.640 0.004 0.000 0.226 290 D C 1.011 177.319 176.300 0.012 0.000 1.020 290 D CA 0.028 54.011 54.000 -0.028 0.000 0.892 290 D CB -0.120 40.535 40.800 -0.241 0.000 0.900 290 D HN 0.258 nan 8.370 nan 0.000 0.531 291 R N -1.547 118.950 120.500 -0.005 0.000 4.010 291 R HA -0.166 4.176 4.340 0.004 0.000 0.409 291 R C 0.383 176.687 176.300 0.007 0.000 1.120 291 R CA 1.518 57.682 56.100 0.108 0.000 1.244 291 R CB -2.434 28.095 30.300 0.382 0.000 1.799 291 R HN 0.638 nan 8.270 nan 0.000 0.559 292 W N -0.819 120.200 121.300 -0.468 0.000 2.702 292 W HA 0.397 5.059 4.660 0.004 0.000 0.369 292 W C -0.318 175.868 176.519 -0.556 0.000 0.987 292 W CA -0.361 56.588 57.345 -0.660 0.000 1.702 292 W CB -0.042 28.622 29.460 -1.326 0.000 1.138 292 W HN -0.030 nan 8.180 nan 0.000 0.552 293 H N 1.293 120.024 119.070 -0.564 0.000 2.731 293 H HA 0.477 5.035 4.556 0.004 0.000 0.368 293 H C 0.141 175.306 175.328 -0.271 0.000 1.168 293 H CA 0.006 55.772 56.048 -0.469 0.000 1.181 293 H CB 2.229 31.608 29.762 -0.638 0.000 1.743 293 H HN -0.162 nan 8.280 nan 0.000 0.547 294 T N 0.090 114.613 114.554 -0.053 0.000 2.855 294 T HA 0.634 4.987 4.350 0.004 0.000 0.281 294 T C -0.269 174.382 174.700 -0.083 0.000 1.007 294 T CA -0.859 61.200 62.100 -0.069 0.000 1.009 294 T CB 0.754 69.592 68.868 -0.051 0.000 0.983 294 T HN 0.353 nan 8.240 nan 0.000 0.455 295 I N 3.502 124.008 120.570 -0.107 0.000 2.378 295 I HA 0.375 4.547 4.170 0.004 0.000 0.291 295 I C -2.331 173.710 176.117 -0.126 0.000 0.992 295 I CA -2.828 58.401 61.300 -0.117 0.000 1.154 295 I CB 2.001 39.924 38.000 -0.127 0.000 1.315 295 I HN 0.445 nan 8.210 nan 0.000 0.448 296 P HA 0.194 nan 4.420 nan 0.000 0.268 296 P C -0.886 176.344 177.300 -0.117 0.000 1.204 296 P CA -0.195 62.853 63.100 -0.086 0.000 0.768 296 P CB 0.534 32.204 31.700 -0.050 0.000 0.842 297 R N 0.819 121.238 120.500 -0.136 0.000 2.836 297 R HA 0.677 5.020 4.340 0.004 0.000 0.269 297 R C 0.142 176.444 176.300 0.004 0.000 1.010 297 R CA -0.591 55.431 56.100 -0.130 0.000 0.930 297 R CB 1.393 31.446 30.300 -0.412 0.000 1.218 297 R HN 0.495 nan 8.270 nan 0.000 0.473 298 T N -2.482 112.106 114.554 0.057 0.000 2.919 298 T HA 0.258 4.611 4.350 0.004 0.000 0.282 298 T C 1.052 175.810 174.700 0.097 0.000 1.020 298 T CA -0.801 61.336 62.100 0.062 0.000 0.994 298 T CB 0.870 69.745 68.868 0.011 0.000 1.180 298 T HN 0.358 nan 8.240 nan 0.000 0.566 299 L N 1.136 122.329 121.223 -0.050 0.000 2.131 299 L HA 0.177 4.520 4.340 0.004 0.000 0.210 299 L C 2.637 179.431 176.870 -0.127 0.000 1.092 299 L CA 2.327 57.022 54.840 -0.242 0.000 0.759 299 L CB -1.523 40.256 42.059 -0.466 0.000 0.903 299 L HN 0.888 nan 8.230 nan 0.000 0.435 300 A N -0.507 122.279 122.820 -0.057 0.000 1.908 300 A HA -0.224 4.099 4.320 0.004 0.000 0.218 300 A C 2.004 179.593 177.584 0.008 0.000 1.181 300 A CA 1.945 53.961 52.037 -0.034 0.000 0.627 300 A CB -0.815 18.176 19.000 -0.015 0.000 0.818 300 A HN 0.584 nan 8.150 nan 0.000 0.445 301 D N -1.180 119.271 120.400 0.086 0.000 2.117 301 D HA -0.133 4.509 4.640 0.004 0.000 0.197 301 D C 1.682 178.091 176.300 0.182 0.000 0.987 301 D CA 1.303 55.400 54.000 0.161 0.000 0.829 301 D CB -0.432 40.509 40.800 0.235 0.000 0.961 301 D HN 0.495 nan 8.370 nan 0.000 0.460 302 F N 2.848 122.790 119.950 -0.014 0.000 2.026 302 F HA -0.240 4.290 4.527 0.005 0.000 0.296 302 F C 2.608 178.155 175.800 -0.421 0.000 1.133 302 F CA 2.020 59.797 58.000 -0.371 0.000 1.188 302 F CB -0.090 38.631 39.000 -0.465 0.000 0.968 302 F HN -0.155 nan 8.300 nan 0.000 0.476 303 R N 0.312 120.672 120.500 -0.234 0.000 2.092 303 R HA -0.166 4.177 4.340 0.004 0.000 0.231 303 R C 1.950 178.130 176.300 -0.201 0.000 1.119 303 R CA 1.770 57.632 56.100 -0.395 0.000 0.970 303 R CB -1.179 28.846 30.300 -0.458 0.000 0.864 303 R HN 0.437 nan 8.270 nan 0.000 0.440 304 Q N 0.602 120.332 119.800 -0.117 0.000 2.124 304 Q HA -0.082 4.261 4.340 0.004 0.000 0.202 304 Q C 1.889 177.837 176.000 -0.087 0.000 0.977 304 Q CA 2.179 57.945 55.803 -0.062 0.000 0.850 304 Q CB -0.032 28.691 28.738 -0.025 0.000 0.901 304 Q HN 0.433 nan 8.270 nan 0.000 0.429 305 T N 1.136 115.611 114.554 -0.132 0.000 2.737 305 T HA -0.088 4.265 4.350 0.004 0.000 0.265 305 T C 1.854 176.425 174.700 -0.216 0.000 1.038 305 T CA 0.856 62.866 62.100 -0.150 0.000 1.144 305 T CB -0.163 68.605 68.868 -0.166 0.000 0.866 305 T HN 0.199 nan 8.240 nan 0.000 0.434 306 I N 1.399 121.770 120.570 -0.332 0.000 2.208 306 I HA -0.215 3.958 4.170 0.004 0.000 0.245 306 I C 2.248 178.217 176.117 -0.247 0.000 1.097 306 I CA 1.237 62.331 61.300 -0.344 0.000 1.363 306 I CB -0.371 37.362 38.000 -0.446 0.000 1.051 306 I HN 0.176 nan 8.210 nan 0.000 0.413 307 D N 0.968 121.292 120.400 -0.125 0.000 2.117 307 D HA -0.171 4.472 4.640 0.004 0.000 0.197 307 D C 2.179 178.459 176.300 -0.032 0.000 0.987 307 D CA 1.294 55.298 54.000 0.007 0.000 0.829 307 D CB -0.174 40.662 40.800 0.060 0.000 0.961 307 D HN 0.317 nan 8.370 nan 0.000 0.460 308 K N 0.244 120.609 120.400 -0.058 0.000 2.097 308 K HA -0.038 4.285 4.320 0.004 0.000 0.205 308 K C 2.164 178.723 176.600 -0.067 0.000 1.050 308 K CA 0.449 56.707 56.287 -0.048 0.000 0.938 308 K CB 0.047 32.520 32.500 -0.045 0.000 0.718 308 K HN -0.015 nan 8.250 nan 0.000 0.442 309 V N 1.537 121.386 119.914 -0.108 0.000 2.358 309 V HA -0.230 3.893 4.120 0.004 0.000 0.246 309 V C 1.936 177.948 176.094 -0.137 0.000 1.047 309 V CA 2.068 64.296 62.300 -0.120 0.000 1.035 309 V CB -0.418 31.315 31.823 -0.150 0.000 0.658 309 V HN 0.358 nan 8.190 nan 0.000 0.452 310 D N 0.450 120.741 120.400 -0.181 0.000 2.144 310 D HA -0.152 4.491 4.640 0.004 0.000 0.199 310 D C 2.093 178.338 176.300 -0.091 0.000 0.984 310 D CA 1.463 55.343 54.000 -0.200 0.000 0.834 310 D CB -0.118 40.509 40.800 -0.288 0.000 0.955 310 D HN 0.365 nan 8.370 nan 0.000 0.465 311 A N 0.322 123.115 122.820 -0.045 0.000 1.933 311 A HA -0.113 4.210 4.320 0.004 0.000 0.218 311 A C 2.202 179.782 177.584 -0.007 0.000 1.175 311 A CA 0.821 52.853 52.037 -0.008 0.000 0.628 311 A CB -0.621 18.381 19.000 0.003 0.000 0.814 311 A HN 0.344 nan 8.150 nan 0.000 0.444 312 I N -0.029 120.529 120.570 -0.021 0.000 2.454 312 I HA -0.200 3.973 4.170 0.004 0.000 0.254 312 I C 2.667 178.791 176.117 0.012 0.000 1.156 312 I CA 1.244 62.541 61.300 -0.004 0.000 1.433 312 I CB -1.241 36.751 38.000 -0.013 0.000 1.082 312 I HN 0.372 nan 8.210 nan 0.000 0.432 313 A N 0.243 123.059 122.820 -0.007 0.000 2.168 313 A HA 0.209 4.531 4.320 0.004 0.000 0.215 313 A C 1.821 179.448 177.584 0.073 0.000 1.152 313 A CA 0.921 52.974 52.037 0.026 0.000 0.716 313 A CB -0.879 18.099 19.000 -0.037 0.000 0.794 313 A HN 0.463 nan 8.150 nan 0.000 0.465 314 G N -0.168 108.662 108.800 0.050 0.000 2.568 314 G HA2 -0.407 3.556 3.960 0.004 0.000 0.334 314 G HA3 -0.407 3.556 3.960 0.004 0.000 0.334 314 G C 0.811 175.743 174.900 0.053 0.000 1.348 314 G CA 0.751 45.886 45.100 0.058 0.000 0.949 314 G HN 0.583 nan 8.290 nan 0.000 0.532 315 E N -1.388 118.818 120.200 0.010 0.000 2.250 315 E HA 0.081 4.434 4.350 0.004 0.000 0.192 315 E C 1.685 178.149 176.600 -0.227 0.000 0.986 315 E CA 0.780 57.086 56.400 -0.158 0.000 0.849 315 E CB 0.108 29.594 29.700 -0.357 0.000 0.797 315 E HN 0.618 nan 8.360 nan 0.000 0.482 316 Y N -0.819 119.535 120.300 0.090 0.000 2.531 316 Y HA 0.368 4.922 4.550 0.005 0.000 0.249 316 Y C 0.860 176.845 175.900 0.142 0.000 1.168 316 Y CA -0.180 57.978 58.100 0.097 0.000 1.226 316 Y CB 1.260 39.757 38.460 0.061 0.000 1.177 316 Y HN -0.015 nan 8.280 nan 0.000 0.527 317 G N -0.751 108.223 108.800 0.290 0.000 2.613 317 G HA2 0.412 4.374 3.960 0.004 0.000 0.303 317 G HA3 0.412 4.374 3.960 0.004 0.000 0.303 317 G C -1.672 173.484 174.900 0.426 0.000 1.312 317 G CA -0.519 44.752 45.100 0.285 0.000 1.036 317 G HN 0.215 nan 8.290 nan 0.000 0.513 318 W N 0.163 121.527 121.300 0.106 0.000 3.479 318 W HA 0.370 5.033 4.660 0.004 0.000 0.304 318 W C -1.639 174.909 176.519 0.048 0.000 1.243 318 W CA -0.662 56.752 57.345 0.116 0.000 1.202 318 W CB 2.047 31.675 29.460 0.279 0.000 1.346 318 W HN 0.398 nan 8.180 nan 0.000 0.539 319 N N 2.006 120.344 118.700 -0.602 0.000 2.384 319 N HA 0.375 5.117 4.740 0.004 0.000 0.301 319 N C -0.023 175.219 175.510 -0.446 0.000 1.133 319 N CA -0.045 52.749 53.050 -0.427 0.000 0.853 319 N CB 2.235 40.497 38.487 -0.375 0.000 1.241 319 N HN 0.316 nan 8.380 nan 0.000 0.502 320 T N -1.930 112.442 114.554 -0.303 0.000 2.881 320 T HA 0.624 4.976 4.350 0.004 0.000 0.278 320 T C -0.479 174.237 174.700 0.027 0.000 0.982 320 T CA -0.457 61.539 62.100 -0.173 0.000 0.989 320 T CB 0.825 69.262 68.868 -0.718 0.000 1.058 320 T HN 0.313 nan 8.240 nan 0.000 0.529 321 F N 2.262 122.284 119.950 0.120 0.000 2.561 321 F HA 0.684 5.214 4.527 0.004 0.000 0.313 321 F C -1.833 174.160 175.800 0.321 0.000 1.126 321 F CA -1.830 56.207 58.000 0.062 0.000 0.918 321 F CB 1.678 40.652 39.000 -0.043 0.000 1.199 321 F HN 0.810 nan 8.300 nan 0.000 0.444 322 F N 4.590 124.018 119.950 -0.869 0.000 2.665 322 F HA 0.559 5.088 4.527 0.004 0.000 0.308 322 F C -1.537 173.967 175.800 -0.494 0.000 1.112 322 F CA -1.136 56.657 58.000 -0.344 0.000 0.972 322 F CB 1.191 40.211 39.000 0.034 0.000 1.295 322 F HN 0.347 nan 8.300 nan 0.000 0.440 323 L N 1.685 122.888 121.223 -0.032 0.000 2.858 323 L HA 0.605 4.948 4.340 0.004 0.000 0.251 323 L C 0.489 177.605 176.870 0.412 0.000 1.149 323 L CA 0.234 55.123 54.840 0.083 0.000 0.955 323 L CB 0.775 42.955 42.059 0.202 0.000 1.289 323 L HN 0.990 nan 8.230 nan 0.000 0.542 324 G N 0.091 109.164 108.800 0.455 0.000 2.698 324 G HA2 0.509 4.471 3.960 0.004 0.000 0.293 324 G HA3 0.509 4.471 3.960 0.004 0.000 0.293 324 G C -1.745 173.227 174.900 0.120 0.000 1.437 324 G CA -0.283 44.996 45.100 0.299 0.000 0.852 324 G HN 0.091 nan 8.290 nan 0.000 0.499 325 N N -2.085 116.363 118.700 -0.421 0.000 3.441 325 N HA 0.189 4.932 4.740 0.004 0.000 0.313 325 N C 0.516 175.217 175.510 -1.348 0.000 1.526 325 N CA -0.311 52.263 53.050 -0.793 0.000 0.871 325 N CB 0.205 38.461 38.487 -0.385 0.000 1.779 325 N HN 0.586 nan 8.380 nan 0.000 0.529 326 H N -1.945 116.569 119.070 -0.926 0.000 2.547 326 H HA 0.293 4.852 4.556 0.004 0.000 0.266 326 H C -0.785 174.302 175.328 -0.402 0.000 0.988 326 H CA 0.504 56.144 56.048 -0.680 0.000 1.147 326 H CB -0.173 29.375 29.762 -0.357 0.000 1.365 326 H HN 0.494 nan 8.280 nan 0.000 0.589 327 D N 0.288 120.164 120.400 -0.872 0.000 2.440 327 D HA 0.162 4.805 4.640 0.004 0.000 0.216 327 D C -0.170 175.938 176.300 -0.319 0.000 1.150 327 D CA -0.023 53.642 54.000 -0.560 0.000 0.832 327 D CB 0.574 41.011 40.800 -0.606 0.000 0.992 327 D HN 0.298 nan 8.370 nan 0.000 0.502 328 N N 0.683 119.197 118.700 -0.310 0.000 2.525 328 N HA 0.279 5.022 4.740 0.004 0.000 0.270 328 N C -2.737 172.683 175.510 -0.150 0.000 1.321 328 N CA -1.148 51.786 53.050 -0.192 0.000 0.797 328 N CB 3.169 41.570 38.487 -0.143 0.000 1.529 328 N HN -0.193 nan 8.380 nan 0.000 0.491 329 P HA 0.078 nan 4.420 nan 0.000 0.271 329 P C -0.326 176.981 177.300 0.013 0.000 1.233 329 P CA -0.225 62.844 63.100 -0.051 0.000 0.789 329 P CB 0.825 32.463 31.700 -0.103 0.000 0.951 330 R N 0.737 121.284 120.500 0.079 0.000 2.570 330 R HA 0.101 4.443 4.340 0.004 0.000 0.277 330 R C 1.702 178.119 176.300 0.194 0.000 1.039 330 R CA 0.317 56.499 56.100 0.136 0.000 1.065 330 R CB -0.242 30.134 30.300 0.127 0.000 0.964 330 R HN 0.570 nan 8.270 nan 0.000 0.428 331 A N 3.688 126.668 122.820 0.266 0.000 1.884 331 A HA -0.200 4.122 4.320 0.004 0.000 0.219 331 A C 2.080 179.846 177.584 0.304 0.000 1.197 331 A CA 2.159 54.422 52.037 0.376 0.000 0.637 331 A CB -0.565 18.679 19.000 0.407 0.000 0.827 331 A HN 0.546 nan 8.150 nan 0.000 0.450 332 V N -0.519 119.512 119.914 0.194 0.000 2.427 332 V HA -0.154 3.969 4.120 0.004 0.000 0.248 332 V C 2.560 178.694 176.094 0.067 0.000 1.051 332 V CA 2.694 65.048 62.300 0.091 0.000 1.048 332 V CB -0.340 31.503 31.823 0.034 0.000 0.666 332 V HN 0.562 nan 8.190 nan 0.000 0.456 333 S N -1.486 114.271 115.700 0.095 0.000 2.387 333 S HA -0.165 4.307 4.470 0.004 0.000 0.226 333 S C 1.775 176.451 174.600 0.126 0.000 1.026 333 S CA 1.486 59.739 58.200 0.089 0.000 0.972 333 S CB -0.411 62.839 63.200 0.085 0.000 0.814 333 S HN 0.879 nan 8.310 nan 0.000 0.477 334 H N -0.920 118.140 119.070 -0.017 0.000 2.329 334 H HA 0.052 4.610 4.556 0.004 0.000 0.306 334 H C 1.133 176.366 175.328 -0.158 0.000 1.062 334 H CA 1.277 57.226 56.048 -0.165 0.000 1.364 334 H CB 0.050 29.597 29.762 -0.358 0.000 1.409 334 H HN 0.405 nan 8.280 nan 0.000 0.519 335 F N 0.089 120.081 119.950 0.070 0.000 2.717 335 F HA 0.268 4.797 4.527 0.004 0.000 0.295 335 F C 1.606 177.477 175.800 0.118 0.000 1.117 335 F CA 0.411 58.447 58.000 0.060 0.000 1.361 335 F CB 0.436 39.489 39.000 0.087 0.000 1.112 335 F HN 0.137 nan 8.300 nan 0.000 0.594 336 G N -1.274 107.621 108.800 0.158 0.000 3.019 336 G HA2 0.271 4.234 3.960 0.004 0.000 0.152 336 G HA3 0.271 4.234 3.960 0.004 0.000 0.152 336 G C -1.389 173.435 174.900 -0.127 0.000 1.320 336 G CA -0.143 44.854 45.100 -0.172 0.000 1.013 336 G HN -0.046 nan 8.290 nan 0.000 0.593 337 D N 0.017 120.220 120.400 -0.328 0.000 2.473 337 D HA 0.206 4.849 4.640 0.004 0.000 0.253 337 D C -0.436 175.833 176.300 -0.053 0.000 1.233 337 D CA -0.453 53.495 54.000 -0.087 0.000 0.908 337 D CB 1.552 42.327 40.800 -0.042 0.000 1.170 337 D HN 0.293 nan 8.370 nan 0.000 0.558 338 D N 2.508 122.912 120.400 0.007 0.000 2.328 338 D HA -0.002 4.641 4.640 0.004 0.000 0.226 338 D C 0.372 176.684 176.300 0.020 0.000 1.066 338 D CA -0.209 53.792 54.000 0.002 0.000 0.861 338 D CB 0.025 40.828 40.800 0.006 0.000 0.912 338 D HN 0.164 nan 8.370 nan 0.000 0.521 339 R N 0.806 121.351 120.500 0.075 0.000 2.679 339 R HA 0.117 4.460 4.340 0.004 0.000 0.268 339 R C -1.451 174.854 176.300 0.008 0.000 1.044 339 R CA -1.034 55.107 56.100 0.068 0.000 1.105 339 R CB 0.199 30.595 30.300 0.161 0.000 0.989 339 R HN -0.030 nan 8.270 nan 0.000 0.447 340 P HA -0.273 nan 4.420 nan 0.000 0.216 340 P C 0.937 178.142 177.300 -0.159 0.000 1.154 340 P CA 1.377 64.421 63.100 -0.093 0.000 0.865 340 P CB 0.130 31.773 31.700 -0.095 0.000 0.789 341 Q N -1.995 117.648 119.800 -0.262 0.000 2.435 341 Q HA -0.109 4.234 4.340 0.004 0.000 0.207 341 Q C 1.072 176.674 176.000 -0.664 0.000 0.956 341 Q CA 1.263 56.752 55.803 -0.524 0.000 0.917 341 Q CB -0.861 27.434 28.738 -0.738 0.000 0.997 341 Q HN 0.443 nan 8.270 nan 0.000 0.497 342 W N 0.296 121.554 121.300 -0.070 0.000 2.725 342 W HA 0.397 5.060 4.660 0.004 0.000 0.336 342 W C 2.180 178.543 176.519 -0.260 0.000 1.012 342 W CA -0.751 56.510 57.345 -0.140 0.000 1.566 342 W CB 0.558 29.947 29.460 -0.119 0.000 1.068 342 W HN -0.002 nan 8.180 nan 0.000 0.546 343 R N 1.748 122.245 120.500 -0.006 0.000 2.080 343 R HA -0.200 4.143 4.340 0.004 0.000 0.236 343 R C 1.468 177.711 176.300 -0.095 0.000 1.137 343 R CA 2.354 58.411 56.100 -0.072 0.000 0.943 343 R CB -0.190 30.080 30.300 -0.050 0.000 0.846 343 R HN 0.229 nan 8.270 nan 0.000 0.431 344 E N -0.358 119.800 120.200 -0.069 0.000 2.072 344 E HA -0.149 4.203 4.350 0.004 0.000 0.191 344 E C 1.965 178.510 176.600 -0.091 0.000 0.985 344 E CA 1.070 57.435 56.400 -0.057 0.000 0.801 344 E CB -0.091 29.583 29.700 -0.043 0.000 0.750 344 E HN 0.486 nan 8.360 nan 0.000 0.452 345 A N 1.377 124.151 122.820 -0.077 0.000 1.877 345 A HA -0.206 4.116 4.320 0.004 0.000 0.216 345 A C 2.349 179.815 177.584 -0.196 0.000 1.186 345 A CA 2.002 54.005 52.037 -0.057 0.000 0.620 345 A CB -0.674 18.417 19.000 0.153 0.000 0.822 345 A HN 0.335 nan 8.150 nan 0.000 0.443 346 S N 0.064 115.460 115.700 -0.507 0.000 2.402 346 S HA 0.101 4.573 4.470 0.004 0.000 0.229 346 S C 2.063 176.382 174.600 -0.469 0.000 1.021 346 S CA 1.206 58.809 58.200 -0.995 0.000 0.974 346 S CB -0.596 61.541 63.200 -1.772 0.000 0.800 346 S HN 0.867 nan 8.310 nan 0.000 0.484 347 A N 2.266 124.944 122.820 -0.236 0.000 1.933 347 A HA -0.017 4.306 4.320 0.004 0.000 0.218 347 A C 2.260 179.866 177.584 0.036 0.000 1.175 347 A CA 1.457 53.477 52.037 -0.029 0.000 0.628 347 A CB -0.524 18.508 19.000 0.054 0.000 0.814 347 A HN 0.584 nan 8.150 nan 0.000 0.444 348 K N -0.316 120.045 120.400 -0.065 0.000 2.057 348 K HA -0.004 4.319 4.320 0.004 0.000 0.206 348 K C 2.345 178.919 176.600 -0.043 0.000 1.050 348 K CA 1.007 57.212 56.287 -0.136 0.000 0.935 348 K CB -0.319 31.813 32.500 -0.613 0.000 0.715 348 K HN 0.421 nan 8.250 nan 0.000 0.439 349 A N 1.593 124.377 122.820 -0.061 0.000 1.908 349 A HA -0.160 4.163 4.320 0.004 0.000 0.218 349 A C 2.124 179.747 177.584 0.065 0.000 1.181 349 A CA 1.383 53.441 52.037 0.036 0.000 0.627 349 A CB -0.729 18.350 19.000 0.131 0.000 0.818 349 A HN 0.167 nan 8.150 nan 0.000 0.445 350 L N -0.917 120.326 121.223 0.032 0.000 2.141 350 L HA -0.168 4.174 4.340 0.004 0.000 0.209 350 L C 3.054 180.022 176.870 0.163 0.000 1.094 350 L CA 0.878 55.801 54.840 0.139 0.000 0.763 350 L CB -0.563 41.592 42.059 0.161 0.000 0.908 350 L HN 0.445 nan 8.230 nan 0.000 0.437 351 A N -0.270 122.572 122.820 0.036 0.000 1.902 351 A HA -0.192 4.130 4.320 0.004 0.000 0.217 351 A C 2.382 179.903 177.584 -0.104 0.000 1.181 351 A CA 2.295 54.166 52.037 -0.276 0.000 0.623 351 A CB -0.860 17.619 19.000 -0.870 0.000 0.818 351 A HN 0.358 nan 8.150 nan 0.000 0.443 352 T N -0.324 114.264 114.554 0.055 0.000 2.746 352 T HA -0.121 4.231 4.350 0.004 0.000 0.267 352 T C 1.893 176.639 174.700 0.076 0.000 1.039 352 T CA 1.564 63.695 62.100 0.053 0.000 1.142 352 T CB -0.436 68.512 68.868 0.133 0.000 0.866 352 T HN 0.155 nan 8.240 nan 0.000 0.444 353 V N 1.672 121.694 119.914 0.180 0.000 2.255 353 V HA -0.218 3.904 4.120 0.004 0.000 0.247 353 V C 2.801 178.972 176.094 0.129 0.000 1.051 353 V CA 2.239 64.698 62.300 0.266 0.000 1.018 353 V CB -1.228 30.888 31.823 0.489 0.000 0.641 353 V HN 0.544 nan 8.190 nan 0.000 0.445 354 T N 0.436 115.133 114.554 0.239 0.000 2.720 354 T HA -0.155 4.197 4.350 0.004 0.000 0.268 354 T C 1.638 176.437 174.700 0.165 0.000 1.037 354 T CA 1.515 63.823 62.100 0.348 0.000 1.144 354 T CB -0.325 68.822 68.868 0.464 0.000 0.864 354 T HN 0.313 nan 8.240 nan 0.000 0.444 355 L N 1.545 122.815 121.223 0.077 0.000 2.627 355 L HA 0.125 4.468 4.340 0.004 0.000 0.233 355 L C 1.784 178.640 176.870 -0.022 0.000 1.144 355 L CA 0.646 55.500 54.840 0.023 0.000 0.892 355 L CB -0.300 41.729 42.059 -0.050 0.000 1.039 355 L HN 0.381 nan 8.230 nan 0.000 0.442 356 T N -5.477 109.065 114.554 -0.019 0.000 3.231 356 T HA 0.219 4.571 4.350 0.004 0.000 0.292 356 T C 0.581 175.296 174.700 0.024 0.000 1.001 356 T CA -0.514 61.596 62.100 0.017 0.000 0.920 356 T CB 0.275 69.165 68.868 0.038 0.000 1.140 356 T HN -0.077 nan 8.240 nan 0.000 0.525 357 Q N 1.827 121.507 119.800 -0.200 0.000 2.260 357 Q HA 0.373 4.716 4.340 0.004 0.000 0.242 357 Q C -0.180 175.653 176.000 -0.279 0.000 0.932 357 Q CA -0.455 55.069 55.803 -0.465 0.000 0.891 357 Q CB 1.861 29.907 28.738 -1.153 0.000 1.222 357 Q HN 0.420 nan 8.270 nan 0.000 0.453 358 R N 0.192 120.481 120.500 -0.351 0.000 2.316 358 R HA 0.437 4.779 4.340 0.004 0.000 0.314 358 R C -0.025 175.990 176.300 -0.475 0.000 1.069 358 R CA 0.762 56.702 56.100 -0.267 0.000 0.959 358 R CB -0.068 30.090 30.300 -0.238 0.000 0.987 358 R HN 0.831 nan 8.270 nan 0.000 0.446 359 G N 1.628 110.128 108.800 -0.500 0.000 2.347 359 G HA2 -0.133 3.830 3.960 0.004 0.000 0.341 359 G HA3 -0.133 3.830 3.960 0.004 0.000 0.341 359 G C -1.257 173.681 174.900 0.063 0.000 1.287 359 G CA -0.909 43.712 45.100 -0.797 0.000 0.984 359 G HN 0.460 nan 8.290 nan 0.000 0.526 360 T N 3.358 118.054 114.554 0.237 0.000 2.733 360 T HA 0.615 4.968 4.350 0.004 0.000 0.294 360 T C -2.482 172.481 174.700 0.438 0.000 0.956 360 T CA -0.653 61.723 62.100 0.460 0.000 0.987 360 T CB 1.628 70.839 68.868 0.571 0.000 0.920 360 T HN 0.422 nan 8.240 nan 0.000 0.470 361 P HA 0.404 nan 4.420 nan 0.000 0.279 361 P C -0.957 176.623 177.300 0.468 0.000 1.239 361 P CA -0.520 62.873 63.100 0.489 0.000 0.789 361 P CB 0.367 32.300 31.700 0.388 0.000 0.933 362 F N 2.395 122.607 119.950 0.438 0.000 2.477 362 F HA 0.454 4.983 4.527 0.004 0.000 0.335 362 F C 0.296 176.359 175.800 0.437 0.000 1.130 362 F CA -0.526 57.766 58.000 0.487 0.000 0.948 362 F CB 0.997 40.309 39.000 0.519 0.000 1.154 362 F HN 0.096 nan 8.300 nan 0.000 0.439 363 I N 4.427 125.271 120.570 0.457 0.000 2.336 363 I HA 0.214 4.387 4.170 0.004 0.000 0.292 363 I C -0.556 175.613 176.117 0.086 0.000 0.991 363 I CA -0.721 60.768 61.300 0.315 0.000 1.227 363 I CB 0.984 39.146 38.000 0.270 0.000 1.366 363 I HN 0.382 nan 8.210 nan 0.000 0.466 364 F N 6.445 126.397 119.950 0.003 0.000 2.412 364 F HA 0.239 4.769 4.527 0.004 0.000 0.348 364 F C 0.631 176.281 175.800 -0.251 0.000 1.102 364 F CA -0.760 57.175 58.000 -0.108 0.000 1.196 364 F CB 0.741 39.766 39.000 0.043 0.000 1.144 364 F HN 0.516 nan 8.300 nan 0.000 0.541 365 Q N 4.387 123.484 119.800 -1.172 0.000 2.398 365 Q HA 0.275 4.617 4.340 0.004 0.000 0.329 365 Q C 0.840 176.751 176.000 -0.149 0.000 1.079 365 Q CA 0.645 56.108 55.803 -0.568 0.000 1.041 365 Q CB -0.044 28.564 28.738 -0.216 0.000 1.084 365 Q HN 1.170 nan 8.270 nan 0.000 0.386 366 G N 3.009 111.973 108.800 0.274 0.000 2.268 366 G HA2 -0.279 3.684 3.960 0.004 0.000 0.240 366 G HA3 -0.279 3.684 3.960 0.004 0.000 0.240 366 G C 0.432 175.304 174.900 -0.046 0.000 1.010 366 G CA 0.199 45.252 45.100 -0.079 0.000 0.618 366 G HN 0.696 nan 8.290 nan 0.000 0.516 367 D N 1.348 121.758 120.400 0.017 0.000 2.219 367 D HA -0.019 4.623 4.640 0.004 0.000 0.205 367 D C 2.430 178.637 176.300 -0.156 0.000 0.970 367 D CA 1.292 55.314 54.000 0.036 0.000 0.851 367 D CB -0.133 40.767 40.800 0.167 0.000 0.943 367 D HN 0.751 nan 8.370 nan 0.000 0.488 368 E N 0.769 120.765 120.200 -0.341 0.000 2.478 368 E HA -0.125 4.228 4.350 0.004 0.000 0.198 368 E C 1.648 178.233 176.600 -0.026 0.000 1.046 368 E CA 0.424 56.447 56.400 -0.628 0.000 0.870 368 E CB -0.304 29.221 29.700 -0.293 0.000 0.818 368 E HN 0.348 nan 8.360 nan 0.000 0.527 369 L N -0.437 120.799 121.223 0.021 0.000 2.664 369 L HA 0.327 4.669 4.340 0.004 0.000 0.233 369 L C 1.188 178.078 176.870 0.033 0.000 1.113 369 L CA 0.232 55.101 54.840 0.049 0.000 0.896 369 L CB 0.256 42.248 42.059 -0.112 0.000 1.163 369 L HN 0.280 nan 8.230 nan 0.000 0.497 370 G N 0.964 109.792 108.800 0.047 0.000 2.149 370 G HA2 -0.276 3.687 3.960 0.004 0.000 0.235 370 G HA3 -0.276 3.687 3.960 0.004 0.000 0.235 370 G C 0.239 175.139 174.900 0.000 0.000 1.018 370 G CA -0.179 44.952 45.100 0.052 0.000 0.728 370 G HN 0.186 nan 8.290 nan 0.000 0.508 371 M N 0.986 120.566 119.600 -0.034 0.000 2.252 371 M HA 0.367 4.850 4.480 0.004 0.000 0.333 371 M C 1.392 177.695 176.300 0.006 0.000 1.111 371 M CA 1.409 56.677 55.300 -0.054 0.000 1.140 371 M CB 0.425 32.962 32.600 -0.106 0.000 1.538 371 M HN 0.579 nan 8.290 nan 0.000 0.448 372 T N -0.816 113.735 114.554 -0.006 0.000 2.841 372 T HA 0.454 4.806 4.350 0.004 0.000 0.276 372 T C 0.081 174.798 174.700 0.028 0.000 1.003 372 T CA -1.194 60.915 62.100 0.014 0.000 0.995 372 T CB 0.867 69.725 68.868 -0.016 0.000 1.260 372 T HN 0.541 nan 8.240 nan 0.000 0.581 373 N N 0.123 118.847 118.700 0.040 0.000 2.340 373 N HA 0.206 4.948 4.740 0.004 0.000 0.236 373 N C -1.100 174.406 175.510 -0.006 0.000 1.296 373 N CA -0.171 52.919 53.050 0.068 0.000 0.896 373 N CB -0.112 38.431 38.487 0.093 0.000 1.127 373 N HN 0.710 nan 8.380 nan 0.000 0.442 374 Y N 1.682 121.860 120.300 -0.204 0.000 2.361 374 Y HA 0.360 4.913 4.550 0.004 0.000 0.332 374 Y C -1.945 173.620 175.900 -0.558 0.000 1.101 374 Y CA -2.129 55.686 58.100 -0.475 0.000 1.137 374 Y CB 1.427 39.399 38.460 -0.814 0.000 1.207 374 Y HN 0.432 nan 8.280 nan 0.000 0.463 375 P HA 0.079 nan 4.420 nan 0.000 0.237 375 P C -1.089 175.928 177.300 -0.472 0.000 1.788 375 P CA 0.169 62.890 63.100 -0.631 0.000 1.061 375 P CB -0.884 30.478 31.700 -0.563 0.000 1.967 376 F N 2.270 122.207 119.950 -0.022 0.000 2.572 376 F HA 0.062 4.591 4.527 0.004 0.000 0.370 376 F C 1.852 177.642 175.800 -0.017 0.000 1.103 376 F CA 0.502 58.481 58.000 -0.034 0.000 1.286 376 F CB 0.487 39.303 39.000 -0.308 0.000 1.105 376 F HN 0.069 nan 8.300 nan 0.000 0.583 377 K N 0.319 120.820 120.400 0.170 0.000 2.399 377 K HA 0.141 4.463 4.320 0.004 0.000 0.196 377 K C 0.411 177.092 176.600 0.136 0.000 1.103 377 K CA 0.561 56.918 56.287 0.116 0.000 0.986 377 K CB 0.472 33.007 32.500 0.059 0.000 0.952 377 K HN 0.756 nan 8.250 nan 0.000 0.541 378 T N -3.027 111.622 114.554 0.158 0.000 2.843 378 T HA 0.422 4.775 4.350 0.004 0.000 0.302 378 T C 1.000 175.842 174.700 0.237 0.000 1.232 378 T CA -0.777 61.419 62.100 0.160 0.000 1.009 378 T CB 1.196 70.126 68.868 0.102 0.000 1.254 378 T HN -0.122 nan 8.240 nan 0.000 0.504 379 L N 0.326 121.690 121.223 0.235 0.000 2.265 379 L HA -0.086 4.256 4.340 0.004 0.000 0.215 379 L C 2.467 179.491 176.870 0.257 0.000 1.117 379 L CA 1.074 56.094 54.840 0.300 0.000 0.782 379 L CB -0.473 41.644 42.059 0.097 0.000 0.914 379 L HN 0.668 nan 8.230 nan 0.000 0.441 380 Q N -0.412 119.465 119.800 0.129 0.000 2.436 380 Q HA -0.128 4.215 4.340 0.004 0.000 0.209 380 Q C 1.336 177.380 176.000 0.073 0.000 0.965 380 Q CA 0.829 56.676 55.803 0.073 0.000 0.910 380 Q CB -0.175 28.582 28.738 0.032 0.000 0.980 380 Q HN 0.355 nan 8.270 nan 0.000 0.491 381 D N -0.969 119.475 120.400 0.073 0.000 2.363 381 D HA -0.014 4.629 4.640 0.004 0.000 0.226 381 D C -0.544 175.691 176.300 -0.109 0.000 1.020 381 D CA 0.328 54.319 54.000 -0.015 0.000 0.892 381 D CB 0.101 40.936 40.800 0.057 0.000 0.900 381 D HN 0.154 nan 8.370 nan 0.000 0.531 382 F N 0.054 120.005 119.950 0.002 0.000 2.421 382 F HA 0.183 4.713 4.527 0.004 0.000 0.337 382 F C 1.514 177.284 175.800 -0.050 0.000 1.105 382 F CA -0.898 57.045 58.000 -0.095 0.000 1.049 382 F CB 1.641 40.499 39.000 -0.237 0.000 1.139 382 F HN -0.289 nan 8.300 nan 0.000 0.479 383 D N 0.113 120.620 120.400 0.178 0.000 2.338 383 D HA -0.088 4.554 4.640 0.004 0.000 0.208 383 D C 0.195 176.578 176.300 0.139 0.000 0.997 383 D CA 0.112 54.217 54.000 0.174 0.000 0.880 383 D CB 0.084 41.067 40.800 0.305 0.000 0.980 383 D HN 0.400 nan 8.370 nan 0.000 0.509 384 D N 0.829 121.300 120.400 0.119 0.000 2.472 384 D HA -0.107 4.536 4.640 0.004 0.000 0.248 384 D C 1.467 177.670 176.300 -0.161 0.000 1.174 384 D CA 0.075 54.071 54.000 -0.008 0.000 0.883 384 D CB 0.409 41.192 40.800 -0.029 0.000 1.149 384 D HN 0.341 nan 8.370 nan 0.000 0.488 385 I N 3.294 123.724 120.570 -0.234 0.000 2.315 385 I HA -0.256 3.917 4.170 0.004 0.000 0.251 385 I C 1.877 177.669 176.117 -0.541 0.000 1.125 385 I CA 1.394 62.489 61.300 -0.343 0.000 1.392 385 I CB 0.065 37.831 38.000 -0.390 0.000 1.065 385 I HN 0.570 nan 8.210 nan 0.000 0.424 386 E N 0.094 119.855 120.200 -0.732 0.000 2.110 386 E HA -0.195 4.157 4.350 0.004 0.000 0.193 386 E C 2.159 178.272 176.600 -0.813 0.000 0.988 386 E CA 1.631 57.566 56.400 -0.775 0.000 0.804 386 E CB 0.090 29.432 29.700 -0.598 0.000 0.745 386 E HN 0.475 nan 8.360 nan 0.000 0.458 387 V N 1.305 120.895 119.914 -0.540 0.000 2.427 387 V HA -0.221 3.901 4.120 0.004 0.000 0.248 387 V C 2.200 178.155 176.094 -0.232 0.000 1.051 387 V CA 1.764 63.816 62.300 -0.413 0.000 1.048 387 V CB -0.361 31.178 31.823 -0.474 0.000 0.666 387 V HN 0.215 nan 8.190 nan 0.000 0.456 388 K N 0.350 120.630 120.400 -0.200 0.000 2.097 388 K HA -0.108 4.215 4.320 0.004 0.000 0.206 388 K C 2.220 178.827 176.600 0.012 0.000 1.049 388 K CA 1.425 57.669 56.287 -0.072 0.000 0.933 388 K CB -0.547 31.902 32.500 -0.085 0.000 0.717 388 K HN 0.562 nan 8.250 nan 0.000 0.442 389 G N 0.540 109.283 108.800 -0.096 0.000 2.422 389 G HA2 -0.190 3.773 3.960 0.004 0.000 0.218 389 G HA3 -0.190 3.773 3.960 0.004 0.000 0.218 389 G C 1.149 176.113 174.900 0.106 0.000 1.140 389 G CA 0.345 45.446 45.100 0.001 0.000 0.775 389 G HN 0.104 nan 8.290 nan 0.000 0.545 390 F N -0.118 119.866 119.950 0.056 0.000 2.206 390 F HA 0.192 4.722 4.527 0.004 0.000 0.298 390 F C 2.142 177.932 175.800 -0.016 0.000 1.090 390 F CA -0.504 57.504 58.000 0.014 0.000 1.323 390 F CB -0.945 37.808 39.000 -0.410 0.000 1.028 390 F HN 0.163 nan 8.300 nan 0.000 0.492 391 F N 1.214 121.182 119.950 0.029 0.000 2.075 391 F HA -0.259 4.271 4.527 0.004 0.000 0.297 391 F C 2.746 178.555 175.800 0.015 0.000 1.113 391 F CA 2.170 60.157 58.000 -0.022 0.000 1.218 391 F CB -0.697 38.270 39.000 -0.055 0.000 0.984 391 F HN 0.054 nan 8.300 nan 0.000 0.472 392 Q N -0.081 119.840 119.800 0.200 0.000 2.096 392 Q HA -0.241 4.102 4.340 0.004 0.000 0.204 392 Q C 1.513 177.493 176.000 -0.034 0.000 0.982 392 Q CA 2.185 58.046 55.803 0.097 0.000 0.850 392 Q CB -0.319 28.491 28.738 0.119 0.000 0.901 392 Q HN 0.356 nan 8.270 nan 0.000 0.422 393 D N -1.241 119.137 120.400 -0.037 0.000 2.289 393 D HA -0.051 4.592 4.640 0.004 0.000 0.207 393 D C 0.722 176.700 176.300 -0.537 0.000 0.966 393 D CA 0.922 54.763 54.000 -0.266 0.000 0.868 393 D CB 0.204 40.816 40.800 -0.313 0.000 0.943 393 D HN 0.423 nan 8.370 nan 0.000 0.514 394 Y N -1.169 119.102 120.300 -0.048 0.000 2.585 394 Y HA 0.128 4.680 4.550 0.004 0.000 0.272 394 Y C 2.066 177.863 175.900 -0.172 0.000 1.119 394 Y CA -0.028 58.043 58.100 -0.049 0.000 1.255 394 Y CB 0.334 38.793 38.460 -0.002 0.000 1.284 394 Y HN -0.224 nan 8.280 nan 0.000 0.499 395 V N -0.090 119.669 119.914 -0.257 0.000 2.374 395 V HA -0.121 4.001 4.120 0.004 0.000 0.241 395 V C 1.775 177.629 176.094 -0.399 0.000 1.034 395 V CA 1.617 63.640 62.300 -0.463 0.000 1.037 395 V CB -0.293 30.878 31.823 -1.086 0.000 0.682 395 V HN 0.251 nan 8.190 nan 0.000 0.463 396 E N 0.669 120.603 120.200 -0.444 0.000 2.204 396 E HA -0.185 4.168 4.350 0.004 0.000 0.195 396 E C 2.072 178.607 176.600 -0.109 0.000 0.990 396 E CA 1.734 58.013 56.400 -0.202 0.000 0.821 396 E CB -0.108 29.540 29.700 -0.087 0.000 0.750 396 E HN 0.797 nan 8.360 nan 0.000 0.477 397 T N -3.566 110.920 114.554 -0.114 0.000 3.129 397 T HA 0.204 4.556 4.350 0.004 0.000 0.251 397 T C 1.526 176.202 174.700 -0.040 0.000 1.117 397 T CA 0.385 62.443 62.100 -0.070 0.000 1.034 397 T CB 0.551 69.364 68.868 -0.092 0.000 0.968 397 T HN 0.242 nan 8.240 nan 0.000 0.526 398 G N 1.873 110.647 108.800 -0.044 0.000 2.184 398 G HA2 -0.328 3.635 3.960 0.004 0.000 0.264 398 G HA3 -0.328 3.635 3.960 0.004 0.000 0.264 398 G C 0.875 175.794 174.900 0.031 0.000 0.975 398 G CA 0.541 45.634 45.100 -0.011 0.000 0.642 398 G HN 0.562 nan 8.290 nan 0.000 0.536 399 K N -0.006 120.435 120.400 0.068 0.000 2.155 399 K HA 0.411 4.734 4.320 0.004 0.000 0.203 399 K C 1.234 177.942 176.600 0.179 0.000 1.052 399 K CA 1.271 57.649 56.287 0.151 0.000 0.948 399 K CB 0.114 32.781 32.500 0.278 0.000 0.728 399 K HN 0.885 nan 8.250 nan 0.000 0.448 400 A N 0.703 123.614 122.820 0.152 0.000 2.594 400 A HA 0.413 4.735 4.320 0.004 0.000 0.291 400 A C -0.500 177.107 177.584 0.039 0.000 1.105 400 A CA -0.829 51.294 52.037 0.144 0.000 0.694 400 A CB 1.198 20.362 19.000 0.272 0.000 1.291 400 A HN 0.122 nan 8.150 nan 0.000 0.410 401 T N -1.359 113.222 114.554 0.045 0.000 2.902 401 T HA 0.575 4.928 4.350 0.004 0.000 0.280 401 T C 1.316 176.015 174.700 -0.001 0.000 0.992 401 T CA 0.203 62.313 62.100 0.016 0.000 1.015 401 T CB 1.362 70.256 68.868 0.043 0.000 1.044 401 T HN 1.721 nan 8.240 nan 0.000 0.520 402 A N 0.744 123.579 122.820 0.025 0.000 1.940 402 A HA 0.082 4.404 4.320 0.004 0.000 0.219 402 A C 2.572 180.203 177.584 0.077 0.000 1.176 402 A CA 2.078 54.169 52.037 0.090 0.000 0.631 402 A CB -1.757 17.369 19.000 0.210 0.000 0.814 402 A HN 1.161 nan 8.150 nan 0.000 0.446 403 E N 0.138 120.383 120.200 0.075 0.000 2.106 403 E HA -0.200 4.153 4.350 0.004 0.000 0.192 403 E C 1.760 178.405 176.600 0.075 0.000 0.984 403 E CA 1.409 57.856 56.400 0.078 0.000 0.806 403 E CB -0.716 29.027 29.700 0.073 0.000 0.750 403 E HN 0.849 nan 8.360 nan 0.000 0.458 404 E N -0.555 119.691 120.200 0.075 0.000 2.077 404 E HA -0.090 4.262 4.350 0.004 0.000 0.193 404 E C 2.198 178.860 176.600 0.103 0.000 0.989 404 E CA 1.092 57.561 56.400 0.114 0.000 0.800 404 E CB -0.124 29.672 29.700 0.161 0.000 0.746 404 E HN 0.421 nan 8.360 nan 0.000 0.452 405 L N 1.098 122.299 121.223 -0.038 0.000 2.017 405 L HA -0.157 4.186 4.340 0.004 0.000 0.208 405 L C 2.188 178.975 176.870 -0.139 0.000 1.073 405 L CA 1.354 56.016 54.840 -0.297 0.000 0.745 405 L CB -0.557 41.250 42.059 -0.420 0.000 0.894 405 L HN 0.143 nan 8.230 nan 0.000 0.432 406 L N -0.803 120.411 121.223 -0.016 0.000 1.989 406 L HA -0.208 4.134 4.340 0.004 0.000 0.211 406 L C 2.349 179.291 176.870 0.119 0.000 1.071 406 L CA 2.597 57.486 54.840 0.081 0.000 0.749 406 L CB -1.298 40.849 42.059 0.148 0.000 0.890 406 L HN 0.355 nan 8.230 nan 0.000 0.431 407 T N 0.296 114.912 114.554 0.103 0.000 2.665 407 T HA -0.173 4.180 4.350 0.004 0.000 0.268 407 T C 1.757 176.514 174.700 0.094 0.000 1.035 407 T CA 1.876 64.039 62.100 0.105 0.000 1.151 407 T CB -0.311 68.613 68.868 0.092 0.000 0.862 407 T HN 0.462 nan 8.240 nan 0.000 0.438 408 N N 0.347 119.092 118.700 0.076 0.000 2.173 408 N HA 0.004 4.747 4.740 0.004 0.000 0.184 408 N C 1.925 177.454 175.510 0.032 0.000 1.025 408 N CA 0.633 53.703 53.050 0.033 0.000 0.852 408 N CB -0.454 38.001 38.487 -0.053 0.000 0.998 408 N HN 0.135 nan 8.380 nan 0.000 0.427 409 V N 1.968 121.886 119.914 0.007 0.000 2.913 409 V HA -0.065 4.057 4.120 0.004 0.000 0.260 409 V C 2.225 178.349 176.094 0.050 0.000 1.098 409 V CA 1.206 63.475 62.300 -0.052 0.000 1.121 409 V CB -0.628 31.032 31.823 -0.271 0.000 0.714 409 V HN 0.233 nan 8.190 nan 0.000 0.487 410 A N -0.277 122.660 122.820 0.195 0.000 2.024 410 A HA -0.143 4.179 4.320 0.004 0.000 0.220 410 A C 1.990 179.749 177.584 0.293 0.000 1.164 410 A CA 1.837 54.103 52.037 0.381 0.000 0.643 410 A CB -0.378 18.859 19.000 0.395 0.000 0.806 410 A HN 0.587 nan 8.150 nan 0.000 0.451 411 L N -0.843 120.475 121.223 0.159 0.000 2.509 411 L HA 0.020 4.363 4.340 0.004 0.000 0.222 411 L C 2.204 179.097 176.870 0.037 0.000 1.123 411 L CA 1.316 56.215 54.840 0.098 0.000 0.856 411 L CB -0.105 41.985 42.059 0.052 0.000 0.985 411 L HN 0.584 nan 8.230 nan 0.000 0.456 412 T N -6.116 108.462 114.554 0.041 0.000 2.975 412 T HA 0.090 4.443 4.350 0.004 0.000 0.261 412 T C 0.881 175.604 174.700 0.037 0.000 0.984 412 T CA -0.140 61.956 62.100 -0.007 0.000 0.911 412 T CB 0.205 69.067 68.868 -0.010 0.000 1.127 412 T HN 0.024 nan 8.240 nan 0.000 0.514 413 S N 1.169 116.921 115.700 0.087 0.000 2.558 413 S HA 0.147 4.620 4.470 0.004 0.000 0.288 413 S C 1.511 176.161 174.600 0.082 0.000 1.318 413 S CA -0.517 57.736 58.200 0.088 0.000 1.056 413 S CB 0.489 63.762 63.200 0.122 0.000 0.853 413 S HN 0.463 nan 8.310 nan 0.000 0.505 414 R N 2.412 122.933 120.500 0.036 0.000 2.152 414 R HA -0.069 4.274 4.340 0.004 0.000 0.232 414 R C 0.969 177.294 176.300 0.042 0.000 1.117 414 R CA 1.313 57.400 56.100 -0.023 0.000 0.981 414 R CB -0.280 29.985 30.300 -0.057 0.000 0.870 414 R HN 0.623 nan 8.270 nan 0.000 0.451 415 D N 0.514 120.999 120.400 0.143 0.000 2.264 415 D HA -0.093 4.550 4.640 0.004 0.000 0.208 415 D C 1.372 177.820 176.300 0.247 0.000 0.966 415 D CA 0.671 54.794 54.000 0.205 0.000 0.864 415 D CB -0.246 40.716 40.800 0.270 0.000 0.933 415 D HN 0.170 nan 8.370 nan 0.000 0.499 416 N N 0.496 119.380 118.700 0.306 0.000 2.205 416 N HA -0.126 4.616 4.740 0.004 0.000 0.186 416 N C 1.467 177.057 175.510 0.134 0.000 1.015 416 N CA 1.007 54.215 53.050 0.264 0.000 0.862 416 N CB 0.078 38.709 38.487 0.241 0.000 0.986 416 N HN 0.131 nan 8.380 nan 0.000 0.429 417 A N 0.397 123.264 122.820 0.079 0.000 2.238 417 A HA 0.116 4.439 4.320 0.004 0.000 0.210 417 A C 1.795 179.509 177.584 0.215 0.000 1.179 417 A CA 0.132 52.239 52.037 0.117 0.000 0.827 417 A CB 0.136 19.005 19.000 -0.218 0.000 0.856 417 A HN 0.166 nan 8.150 nan 0.000 0.488 418 R N 0.362 120.918 120.500 0.094 0.000 2.362 418 R HA 0.076 4.419 4.340 0.004 0.000 0.227 418 R C 0.409 176.753 176.300 0.073 0.000 0.905 418 R CA 0.578 56.757 56.100 0.132 0.000 1.067 418 R CB 0.033 30.459 30.300 0.210 0.000 1.078 418 R HN 0.533 nan 8.270 nan 0.000 0.516 419 T N -0.091 114.419 114.554 -0.072 0.000 2.900 419 T HA 0.193 4.545 4.350 0.004 0.000 0.307 419 T C -2.387 172.185 174.700 -0.214 0.000 1.065 419 T CA -1.724 60.224 62.100 -0.252 0.000 1.105 419 T CB 1.021 69.740 68.868 -0.247 0.000 0.979 419 T HN -0.200 nan 8.240 nan 0.000 0.544 420 P HA 0.063 nan 4.420 nan 0.000 0.263 420 P C -0.396 176.723 177.300 -0.300 0.000 1.175 420 P CA -0.182 62.553 63.100 -0.608 0.000 0.761 420 P CB 0.043 31.184 31.700 -0.931 0.000 0.794 421 F N 3.478 123.228 119.950 -0.335 0.000 2.572 421 F HA -0.009 4.521 4.527 0.004 0.000 0.370 421 F C 0.787 176.321 175.800 -0.442 0.000 1.103 421 F CA 0.367 58.146 58.000 -0.368 0.000 1.286 421 F CB 0.365 39.086 39.000 -0.465 0.000 1.105 421 F HN 0.302 nan 8.300 nan 0.000 0.583 422 Q N 6.298 125.618 119.800 -0.800 0.000 2.571 422 Q HA 0.047 4.390 4.340 0.004 0.000 0.222 422 Q C -0.057 175.691 176.000 -0.419 0.000 1.167 422 Q CA -0.165 55.375 55.803 -0.439 0.000 0.966 422 Q CB 0.335 28.876 28.738 -0.328 0.000 1.274 422 Q HN 0.895 nan 8.270 nan 0.000 0.552 423 W N 1.827 123.179 121.300 0.086 0.000 2.409 423 W HA -0.140 4.523 4.660 0.004 0.000 0.299 423 W C 0.662 177.184 176.519 0.006 0.000 1.203 423 W CA 0.927 58.317 57.345 0.076 0.000 1.298 423 W CB 0.398 29.869 29.460 0.019 0.000 1.127 423 W HN 0.605 nan 8.180 nan 0.000 0.528 424 D N -2.653 117.891 120.400 0.240 0.000 2.921 424 D HA 0.032 4.675 4.640 0.004 0.000 0.329 424 D C -0.576 175.846 176.300 0.204 0.000 1.293 424 D CA -0.361 53.739 54.000 0.167 0.000 0.964 424 D CB -0.117 40.767 40.800 0.140 0.000 1.435 424 D HN -0.126 nan 8.370 nan 0.000 0.548 425 D N -0.885 119.623 120.400 0.181 0.000 2.615 425 D HA 0.188 4.830 4.640 0.004 0.000 0.236 425 D C 0.068 176.534 176.300 0.276 0.000 1.233 425 D CA -0.359 53.805 54.000 0.273 0.000 0.829 425 D CB -0.427 40.437 40.800 0.107 0.000 1.024 425 D HN 0.405 nan 8.370 nan 0.000 0.490 426 S N -0.611 115.201 115.700 0.186 0.000 2.652 426 S HA 0.620 5.092 4.470 0.004 0.000 0.267 426 S C 0.733 175.390 174.600 0.094 0.000 1.201 426 S CA -0.596 57.676 58.200 0.120 0.000 0.996 426 S CB 0.770 64.006 63.200 0.061 0.000 1.054 426 S HN 0.362 nan 8.310 nan 0.000 0.561 427 A N 0.646 123.492 122.820 0.044 0.000 2.567 427 A HA 0.249 4.571 4.320 0.004 0.000 0.240 427 A C 0.682 178.200 177.584 -0.110 0.000 1.053 427 A CA 0.352 52.385 52.037 -0.008 0.000 0.755 427 A CB -1.616 17.386 19.000 0.004 0.000 0.978 427 A HN 1.070 nan 8.150 nan 0.000 0.507 428 N N 0.393 118.932 118.700 -0.268 0.000 2.721 428 N HA -0.168 4.575 4.740 0.004 0.000 0.249 428 N C 0.550 175.867 175.510 -0.322 0.000 1.072 428 N CA 1.175 54.034 53.050 -0.319 0.000 0.710 428 N CB -1.217 37.236 38.487 -0.057 0.000 0.993 428 N HN 2.040 nan 8.380 nan 0.000 0.547 429 A N -1.738 120.715 122.820 -0.612 0.000 2.790 429 A HA -0.100 4.223 4.320 0.004 0.000 0.277 429 A C 1.843 179.488 177.584 0.103 0.000 1.435 429 A CA 1.920 53.822 52.037 -0.225 0.000 0.877 429 A CB -1.992 16.880 19.000 -0.213 0.000 1.007 429 A HN 1.957 nan 8.150 nan 0.000 0.613 430 G N -3.223 105.630 108.800 0.088 0.000 2.184 430 G HA2 -0.318 3.644 3.960 0.004 0.000 0.264 430 G HA3 -0.318 3.644 3.960 0.004 0.000 0.264 430 G C 0.693 175.716 174.900 0.205 0.000 0.975 430 G CA 1.187 46.366 45.100 0.132 0.000 0.642 430 G HN 1.927 nan 8.290 nan 0.000 0.536 431 F N 1.321 121.358 119.950 0.145 0.000 2.206 431 F HA 0.396 4.926 4.527 0.004 0.000 0.298 431 F C 1.141 176.974 175.800 0.056 0.000 1.090 431 F CA 2.219 60.332 58.000 0.188 0.000 1.323 431 F CB 0.332 39.432 39.000 0.166 0.000 1.028 431 F HN 0.388 nan 8.300 nan 0.000 0.492 432 T N -1.615 112.861 114.554 -0.130 0.000 2.885 432 T HA 0.278 4.631 4.350 0.004 0.000 0.322 432 T C 0.560 175.198 174.700 -0.104 0.000 1.387 432 T CA 0.021 61.958 62.100 -0.271 0.000 1.041 432 T CB 1.176 69.847 68.868 -0.327 0.000 1.287 432 T HN 0.119 nan 8.240 nan 0.000 0.491 433 T N 0.092 114.580 114.554 -0.109 0.000 3.065 433 T HA 0.383 4.736 4.350 0.004 0.000 0.252 433 T C 1.190 175.866 174.700 -0.040 0.000 1.099 433 T CA 0.614 62.676 62.100 -0.063 0.000 1.063 433 T CB -0.010 68.818 68.868 -0.066 0.000 0.948 433 T HN 0.725 nan 8.240 nan 0.000 0.506 434 G N 0.696 109.471 108.800 -0.041 0.000 2.849 434 G HA2 0.490 4.452 3.960 0.004 0.000 0.174 434 G HA3 0.490 4.452 3.960 0.004 0.000 0.174 434 G C -0.978 173.934 174.900 0.020 0.000 1.370 434 G CA -0.987 44.107 45.100 -0.010 0.000 1.040 434 G HN 0.410 nan 8.290 nan 0.000 0.582 435 K N 1.264 121.690 120.400 0.043 0.000 2.263 435 K HA 0.412 4.735 4.320 0.004 0.000 0.272 435 K C -2.487 174.184 176.600 0.119 0.000 1.033 435 K CA -1.629 54.694 56.287 0.060 0.000 0.884 435 K CB 1.492 34.020 32.500 0.046 0.000 1.107 435 K HN 0.039 nan 8.250 nan 0.000 0.460 436 P HA -0.097 nan 4.420 nan 0.000 0.266 436 P C 0.564 177.955 177.300 0.151 0.000 1.195 436 P CA -0.224 63.028 63.100 0.252 0.000 0.768 436 P CB 0.212 31.985 31.700 0.122 0.000 0.838 437 W N 4.067 125.470 121.300 0.171 0.000 2.421 437 W HA 0.031 4.694 4.660 0.004 0.000 0.270 437 W C -0.842 175.707 176.519 0.050 0.000 1.233 437 W CA 0.414 57.821 57.345 0.103 0.000 1.226 437 W CB -0.656 28.882 29.460 0.130 0.000 1.121 437 W HN 0.164 nan 8.180 nan 0.000 0.579 438 L N 1.788 122.381 121.223 -1.051 0.000 2.436 438 L HA 0.427 4.770 4.340 0.004 0.000 0.268 438 L C -0.036 176.426 176.870 -0.680 0.000 0.974 438 L CA -1.545 52.654 54.840 -1.068 0.000 0.826 438 L CB 1.758 42.748 42.059 -1.782 0.000 1.291 438 L HN -0.236 nan 8.230 nan 0.000 0.406 439 K N 2.515 122.600 120.400 -0.526 0.000 2.527 439 K HA 0.189 4.512 4.320 0.004 0.000 0.278 439 K C -0.619 175.765 176.600 -0.360 0.000 0.981 439 K CA -0.091 55.972 56.287 -0.372 0.000 1.009 439 K CB 0.545 32.874 32.500 -0.285 0.000 0.895 439 K HN 0.433 nan 8.250 nan 0.000 0.493 440 V N 3.641 123.450 119.914 -0.175 0.000 2.686 440 V HA -0.035 4.088 4.120 0.004 0.000 0.295 440 V C 0.703 176.853 176.094 0.093 0.000 1.055 440 V CA -0.617 61.609 62.300 -0.124 0.000 1.050 440 V CB 1.096 32.799 31.823 -0.200 0.000 0.984 440 V HN 0.741 nan 8.190 nan 0.000 0.482 441 N N 5.606 124.380 118.700 0.125 0.000 2.447 441 N HA 0.080 4.822 4.740 0.004 0.000 0.263 441 N C -1.751 173.847 175.510 0.148 0.000 1.226 441 N CA -1.258 51.882 53.050 0.151 0.000 0.906 441 N CB 1.683 40.203 38.487 0.055 0.000 1.060 441 N HN 0.304 nan 8.380 nan 0.000 0.468 442 P HA -0.105 nan 4.420 nan 0.000 0.221 442 P C 0.417 177.671 177.300 -0.077 0.000 1.145 442 P CA 0.997 64.128 63.100 0.050 0.000 0.795 442 P CB 0.065 31.721 31.700 -0.073 0.000 0.775 443 N N -0.497 118.150 118.700 -0.087 0.000 2.567 443 N HA -0.177 4.566 4.740 0.004 0.000 0.195 443 N C 1.246 176.680 175.510 -0.126 0.000 1.242 443 N CA 0.263 53.233 53.050 -0.134 0.000 0.884 443 N CB -1.694 36.724 38.487 -0.114 0.000 1.007 443 N HN 0.347 nan 8.380 nan 0.000 0.450 444 Y N -0.175 120.069 120.300 -0.092 0.000 2.403 444 Y HA -0.064 4.489 4.550 0.004 0.000 0.291 444 Y C 2.054 177.912 175.900 -0.070 0.000 1.143 444 Y CA 1.115 59.159 58.100 -0.093 0.000 1.257 444 Y CB -1.234 37.180 38.460 -0.077 0.000 0.984 444 Y HN 0.131 nan 8.280 nan 0.000 0.550 445 T N -2.339 111.742 114.554 -0.789 0.000 2.833 445 T HA -0.127 4.226 4.350 0.004 0.000 0.269 445 T C 1.172 175.729 174.700 -0.238 0.000 1.054 445 T CA 1.628 63.394 62.100 -0.557 0.000 1.135 445 T CB -0.221 68.319 68.868 -0.547 0.000 0.869 445 T HN 0.402 nan 8.240 nan 0.000 0.466 446 E N 0.336 120.422 120.200 -0.190 0.000 2.389 446 E HA 0.404 4.757 4.350 0.004 0.000 0.199 446 E C 0.222 176.773 176.600 -0.082 0.000 0.978 446 E CA 0.140 56.471 56.400 -0.116 0.000 0.912 446 E CB 0.438 30.072 29.700 -0.110 0.000 0.907 446 E HN 0.572 nan 8.360 nan 0.000 0.494 447 I N 2.467 122.987 120.570 -0.084 0.000 2.428 447 I HA 0.308 4.480 4.170 0.004 0.000 0.279 447 I C -1.004 175.061 176.117 -0.085 0.000 1.040 447 I CA -0.774 60.481 61.300 -0.075 0.000 1.171 447 I CB 0.456 38.405 38.000 -0.086 0.000 1.312 447 I HN 0.015 nan 8.210 nan 0.000 0.470 448 N N 3.713 122.368 118.700 -0.076 0.000 2.598 448 N HA 0.492 5.235 4.740 0.004 0.000 0.263 448 N C 0.097 175.564 175.510 -0.071 0.000 1.254 448 N CA -0.685 52.307 53.050 -0.096 0.000 0.863 448 N CB 1.415 39.907 38.487 0.009 0.000 1.586 448 N HN 0.239 nan 8.380 nan 0.000 0.491 449 A N 0.894 123.656 122.820 -0.096 0.000 1.902 449 A HA 0.050 4.372 4.320 0.004 0.000 0.217 449 A C 2.137 179.712 177.584 -0.015 0.000 1.181 449 A CA 2.163 54.174 52.037 -0.042 0.000 0.623 449 A CB -1.444 17.525 19.000 -0.051 0.000 0.818 449 A HN 0.940 nan 8.150 nan 0.000 0.443 450 A N -0.340 122.500 122.820 0.034 0.000 1.933 450 A HA -0.179 4.143 4.320 0.004 0.000 0.218 450 A C 2.228 179.821 177.584 0.015 0.000 1.175 450 A CA 1.853 53.909 52.037 0.032 0.000 0.628 450 A CB -0.462 18.571 19.000 0.055 0.000 0.814 450 A HN 0.572 nan 8.150 nan 0.000 0.444 451 R N -0.180 120.330 120.500 0.015 0.000 2.092 451 R HA -0.111 4.232 4.340 0.004 0.000 0.231 451 R C 1.845 178.160 176.300 0.025 0.000 1.119 451 R CA 1.725 57.834 56.100 0.015 0.000 0.970 451 R CB -0.173 30.131 30.300 0.006 0.000 0.864 451 R HN 0.675 nan 8.270 nan 0.000 0.440 452 E N -0.117 120.098 120.200 0.024 0.000 2.190 452 E HA -0.054 4.298 4.350 0.004 0.000 0.191 452 E C 1.979 178.613 176.600 0.056 0.000 0.978 452 E CA 0.672 57.117 56.400 0.075 0.000 0.839 452 E CB 0.085 29.869 29.700 0.140 0.000 0.787 452 E HN 0.369 nan 8.360 nan 0.000 0.473 453 I N 1.173 121.674 120.570 -0.115 0.000 2.264 453 I HA -0.180 3.993 4.170 0.004 0.000 0.248 453 I C 2.268 178.412 176.117 0.044 0.000 1.111 453 I CA 1.329 62.511 61.300 -0.197 0.000 1.382 453 I CB -0.229 37.630 38.000 -0.236 0.000 1.060 453 I HN 0.119 nan 8.210 nan 0.000 0.418 454 G N -0.656 108.172 108.800 0.047 0.000 2.985 454 G HA2 -0.091 3.872 3.960 0.004 0.000 0.209 454 G HA3 -0.091 3.872 3.960 0.004 0.000 0.209 454 G C 0.089 175.041 174.900 0.086 0.000 1.165 454 G CA -0.056 45.085 45.100 0.069 0.000 0.776 454 G HN 0.194 nan 8.290 nan 0.000 0.541 455 D N 0.031 120.497 120.400 0.110 0.000 2.392 455 D HA 0.333 4.976 4.640 0.004 0.000 0.228 455 D C -1.585 174.802 176.300 0.145 0.000 1.074 455 D CA -2.423 51.643 54.000 0.110 0.000 0.838 455 D CB 2.146 43.003 40.800 0.095 0.000 1.067 455 D HN -0.104 nan 8.370 nan 0.000 0.511 456 P HA -0.112 nan 4.420 nan 0.000 0.218 456 P C 0.380 177.763 177.300 0.137 0.000 1.146 456 P CA 1.254 64.429 63.100 0.125 0.000 0.813 456 P CB 0.283 32.038 31.700 0.093 0.000 0.778 457 K N -0.694 119.777 120.400 0.117 0.000 2.372 457 K HA 0.143 4.466 4.320 0.004 0.000 0.200 457 K C 0.755 177.424 176.600 0.114 0.000 1.022 457 K CA -0.063 56.287 56.287 0.105 0.000 1.125 457 K CB 0.168 32.706 32.500 0.062 0.000 0.855 457 K HN 0.217 nan 8.250 nan 0.000 0.524 458 S N -0.792 115.005 115.700 0.161 0.000 2.645 458 S HA 0.105 4.577 4.470 0.004 0.000 0.266 458 S C 1.531 176.272 174.600 0.235 0.000 1.258 458 S CA -0.879 57.427 58.200 0.178 0.000 0.990 458 S CB 1.404 64.734 63.200 0.217 0.000 0.967 458 S HN -0.125 nan 8.310 nan 0.000 0.556 459 V N 1.084 121.135 119.914 0.229 0.000 2.343 459 V HA -0.151 3.972 4.120 0.004 0.000 0.247 459 V C 2.042 178.394 176.094 0.430 0.000 1.051 459 V CA 2.251 64.735 62.300 0.307 0.000 1.036 459 V CB -1.505 30.475 31.823 0.261 0.000 0.654 459 V HN 0.928 nan 8.190 nan 0.000 0.451 460 Y N 1.630 122.089 120.300 0.264 0.000 2.081 460 Y HA -0.300 4.252 4.550 0.004 0.000 0.280 460 Y C 2.720 178.782 175.900 0.270 0.000 1.163 460 Y CA 2.169 60.425 58.100 0.262 0.000 1.135 460 Y CB -0.454 38.136 38.460 0.216 0.000 0.970 460 Y HN 0.217 nan 8.280 nan 0.000 0.498 461 S N 0.170 116.009 115.700 0.231 0.000 2.399 461 S HA -0.180 4.293 4.470 0.004 0.000 0.231 461 S C 1.693 176.332 174.600 0.065 0.000 1.022 461 S CA 1.296 59.561 58.200 0.107 0.000 0.983 461 S CB -0.752 62.594 63.200 0.244 0.000 0.803 461 S HN 0.566 nan 8.310 nan 0.000 0.480 462 F N 1.017 120.986 119.950 0.032 0.000 2.128 462 F HA -0.005 4.525 4.527 0.004 0.000 0.295 462 F C 1.934 177.709 175.800 -0.042 0.000 1.100 462 F CA 0.887 58.885 58.000 -0.003 0.000 1.260 462 F CB -0.544 38.462 39.000 0.011 0.000 1.009 462 F HN 0.121 nan 8.300 nan 0.000 0.476 463 Y N 0.345 120.617 120.300 -0.047 0.000 2.128 463 Y HA -0.267 4.285 4.550 0.004 0.000 0.284 463 Y C 2.833 178.583 175.900 -0.250 0.000 1.154 463 Y CA 2.265 60.290 58.100 -0.125 0.000 1.149 463 Y CB -0.663 37.775 38.460 -0.037 0.000 0.976 463 Y HN -0.033 nan 8.280 nan 0.000 0.505 464 R N 0.301 120.690 120.500 -0.186 0.000 2.096 464 R HA -0.235 4.108 4.340 0.004 0.000 0.240 464 R C 2.140 178.332 176.300 -0.180 0.000 1.139 464 R CA 1.876 57.833 56.100 -0.239 0.000 0.952 464 R CB -0.379 29.703 30.300 -0.363 0.000 0.854 464 R HN 0.256 nan 8.270 nan 0.000 0.436 465 N N 0.453 119.026 118.700 -0.212 0.000 2.216 465 N HA -0.097 4.645 4.740 0.004 0.000 0.183 465 N C 1.784 177.118 175.510 -0.293 0.000 1.017 465 N CA 1.010 53.929 53.050 -0.218 0.000 0.861 465 N CB -0.029 38.331 38.487 -0.212 0.000 0.986 465 N HN 0.252 nan 8.380 nan 0.000 0.428 466 L N 0.346 121.315 121.223 -0.422 0.000 2.046 466 L HA -0.082 4.261 4.340 0.004 0.000 0.208 466 L C 2.212 178.922 176.870 -0.267 0.000 1.077 466 L CA 0.772 55.373 54.840 -0.398 0.000 0.747 466 L CB -0.270 41.502 42.059 -0.478 0.000 0.896 466 L HN 0.135 nan 8.230 nan 0.000 0.432 467 I N -1.039 119.397 120.570 -0.224 0.000 2.286 467 I HA -0.274 3.899 4.170 0.004 0.000 0.248 467 I C 2.564 178.495 176.117 -0.311 0.000 1.115 467 I CA 1.054 62.192 61.300 -0.270 0.000 1.392 467 I CB -0.231 37.663 38.000 -0.178 0.000 1.065 467 I HN 0.174 nan 8.210 nan 0.000 0.418 468 S N 0.883 116.490 115.700 -0.155 0.000 2.356 468 S HA -0.109 4.364 4.470 0.004 0.000 0.223 468 S C 2.023 176.588 174.600 -0.059 0.000 1.032 468 S CA 1.236 59.409 58.200 -0.046 0.000 1.005 468 S CB -0.284 62.896 63.200 -0.035 0.000 0.867 468 S HN 0.321 nan 8.310 nan 0.000 0.449 469 I N 1.128 121.622 120.570 -0.126 0.000 2.226 469 I HA -0.205 3.968 4.170 0.004 0.000 0.245 469 I C 2.749 178.781 176.117 -0.142 0.000 1.100 469 I CA 1.188 62.407 61.300 -0.135 0.000 1.374 469 I CB -0.262 37.628 38.000 -0.183 0.000 1.057 469 I HN 0.205 nan 8.210 nan 0.000 0.413 470 R N 0.206 120.605 120.500 -0.168 0.000 2.075 470 R HA -0.180 4.162 4.340 0.004 0.000 0.232 470 R C 2.278 178.552 176.300 -0.042 0.000 1.126 470 R CA 1.634 57.648 56.100 -0.143 0.000 0.963 470 R CB -0.322 29.881 30.300 -0.163 0.000 0.858 470 R HN 0.477 nan 8.270 nan 0.000 0.435 471 H N -0.601 118.449 119.070 -0.034 0.000 2.456 471 H HA -0.075 4.484 4.556 0.004 0.000 0.296 471 H C 1.076 176.389 175.328 -0.025 0.000 1.079 471 H CA 1.394 57.433 56.048 -0.015 0.000 1.322 471 H CB 0.298 30.055 29.762 -0.008 0.000 1.388 471 H HN 0.419 nan 8.280 nan 0.000 0.538 472 E N 0.040 120.288 120.200 0.080 0.000 2.474 472 E HA 0.057 4.409 4.350 0.004 0.000 0.195 472 E C -0.222 176.370 176.600 -0.013 0.000 1.039 472 E CA 0.178 56.594 56.400 0.028 0.000 0.881 472 E CB 0.912 30.620 29.700 0.013 0.000 0.970 472 E HN 0.118 nan 8.360 nan 0.000 0.486 473 T N 1.951 116.472 114.554 -0.055 0.000 2.991 473 T HA 0.164 4.517 4.350 0.004 0.000 0.347 473 T C -2.225 172.423 174.700 -0.087 0.000 1.122 473 T CA -1.548 60.473 62.100 -0.133 0.000 1.062 473 T CB 1.600 70.250 68.868 -0.363 0.000 1.043 473 T HN -0.171 nan 8.240 nan 0.000 0.491 474 P HA -0.173 nan 4.420 nan 0.000 0.216 474 P C 1.658 178.978 177.300 0.034 0.000 1.154 474 P CA 0.969 64.082 63.100 0.021 0.000 0.865 474 P CB 0.136 31.857 31.700 0.035 0.000 0.789 475 A N -0.943 121.908 122.820 0.052 0.000 2.076 475 A HA -0.165 4.157 4.320 0.004 0.000 0.220 475 A C 2.079 179.698 177.584 0.059 0.000 1.160 475 A CA 1.314 53.414 52.037 0.104 0.000 0.653 475 A CB -1.551 17.604 19.000 0.258 0.000 0.801 475 A HN 0.172 nan 8.150 nan 0.000 0.455 476 L N -0.137 121.061 121.223 -0.042 0.000 2.395 476 L HA -0.082 4.261 4.340 0.004 0.000 0.218 476 L C 2.646 179.543 176.870 0.044 0.000 1.130 476 L CA 1.200 56.019 54.840 -0.036 0.000 0.826 476 L CB -0.224 41.748 42.059 -0.145 0.000 0.941 476 L HN 0.643 nan 8.230 nan 0.000 0.451 477 S N -1.881 113.871 115.700 0.086 0.000 2.655 477 S HA -0.054 4.419 4.470 0.004 0.000 0.231 477 S C 1.718 176.482 174.600 0.275 0.000 1.044 477 S CA 0.581 58.885 58.200 0.174 0.000 0.910 477 S CB -0.331 62.969 63.200 0.167 0.000 0.833 477 S HN 0.330 nan 8.310 nan 0.000 0.581 478 T N -0.180 114.492 114.554 0.197 0.000 3.069 478 T HA 0.439 4.791 4.350 0.004 0.000 0.252 478 T C 0.976 175.785 174.700 0.183 0.000 1.053 478 T CA 0.132 62.365 62.100 0.222 0.000 0.964 478 T CB -0.198 68.690 68.868 0.034 0.000 1.005 478 T HN 0.512 nan 8.240 nan 0.000 0.532 479 G N 2.003 110.895 108.800 0.153 0.000 2.634 479 G HA2 0.427 4.390 3.960 0.004 0.000 0.255 479 G HA3 0.427 4.390 3.960 0.004 0.000 0.255 479 G C 0.213 175.205 174.900 0.152 0.000 1.205 479 G CA -0.243 44.939 45.100 0.137 0.000 0.884 479 G HN 0.565 nan 8.290 nan 0.000 0.549 480 S N -1.079 114.698 115.700 0.129 0.000 2.589 480 S HA 0.348 4.821 4.470 0.004 0.000 0.265 480 S C -0.585 174.118 174.600 0.172 0.000 1.342 480 S CA -0.325 57.953 58.200 0.129 0.000 1.005 480 S CB 0.907 64.158 63.200 0.085 0.000 0.909 480 S HN 0.778 nan 8.310 nan 0.000 0.555 481 Y N 0.670 120.980 120.300 0.016 0.000 2.409 481 Y HA 0.638 5.190 4.550 0.004 0.000 0.343 481 Y C -0.338 175.567 175.900 0.009 0.000 0.973 481 Y CA -1.058 57.044 58.100 0.002 0.000 1.064 481 Y CB 1.512 39.922 38.460 -0.084 0.000 1.207 481 Y HN 0.922 nan 8.280 nan 0.000 0.452 482 R N 5.007 125.090 120.500 -0.696 0.000 2.510 482 R HA 0.210 4.553 4.340 0.004 0.000 0.294 482 R C -1.827 174.088 176.300 -0.643 0.000 1.056 482 R CA -0.676 55.099 56.100 -0.542 0.000 0.918 482 R CB 0.936 31.119 30.300 -0.196 0.000 1.187 482 R HN 0.808 nan 8.270 nan 0.000 0.437 483 D N 4.959 125.035 120.400 -0.541 0.000 2.343 483 D HA 0.056 4.698 4.640 0.004 0.000 0.255 483 D C 1.253 177.531 176.300 -0.036 0.000 1.187 483 D CA -0.055 53.836 54.000 -0.181 0.000 0.875 483 D CB 0.917 41.739 40.800 0.037 0.000 1.136 483 D HN 0.621 nan 8.370 nan 0.000 0.469 484 I N 1.912 122.507 120.570 0.042 0.000 2.394 484 I HA -0.142 4.030 4.170 0.004 0.000 0.251 484 I C 0.577 176.749 176.117 0.092 0.000 1.136 484 I CA 0.932 62.277 61.300 0.076 0.000 1.425 484 I CB 0.097 38.189 38.000 0.153 0.000 1.079 484 I HN 0.344 nan 8.210 nan 0.000 0.425 485 D N -0.825 119.646 120.400 0.118 0.000 2.351 485 D HA 0.172 4.815 4.640 0.004 0.000 0.235 485 D C -2.124 174.227 176.300 0.085 0.000 1.331 485 D CA -1.582 52.474 54.000 0.094 0.000 0.959 485 D CB 1.324 42.190 40.800 0.111 0.000 1.432 485 D HN -0.214 nan 8.370 nan 0.000 0.544 486 P HA -0.110 nan 4.420 nan 0.000 0.221 486 P C 1.231 178.541 177.300 0.017 0.000 1.145 486 P CA 0.991 64.112 63.100 0.035 0.000 0.795 486 P CB 0.307 32.022 31.700 0.025 0.000 0.775 487 S N -2.646 113.066 115.700 0.021 0.000 2.470 487 S HA -0.018 4.455 4.470 0.004 0.000 0.225 487 S C 1.150 175.755 174.600 0.008 0.000 1.006 487 S CA -0.075 58.131 58.200 0.010 0.000 0.934 487 S CB -1.030 62.176 63.200 0.010 0.000 0.778 487 S HN 0.023 nan 8.310 nan 0.000 0.517 488 N N 2.097 120.810 118.700 0.023 0.000 2.468 488 N HA 0.259 5.001 4.740 0.004 0.000 0.265 488 N C 0.232 175.733 175.510 -0.015 0.000 1.199 488 N CA 0.623 53.686 53.050 0.022 0.000 0.928 488 N CB 1.134 39.662 38.487 0.068 0.000 1.059 488 N HN 0.386 nan 8.380 nan 0.000 0.467 489 A N 3.002 125.806 122.820 -0.027 0.000 2.465 489 A HA 0.187 4.510 4.320 0.004 0.000 0.255 489 A C 0.529 178.070 177.584 -0.072 0.000 1.274 489 A CA -0.169 51.833 52.037 -0.060 0.000 0.920 489 A CB 0.328 19.305 19.000 -0.039 0.000 1.033 489 A HN 0.616 nan 8.150 nan 0.000 0.516 490 D N -1.190 119.182 120.400 -0.047 0.000 2.856 490 D HA 0.217 4.860 4.640 0.004 0.000 0.283 490 D C 0.015 176.301 176.300 -0.023 0.000 1.051 490 D CA 0.838 54.809 54.000 -0.049 0.000 0.965 490 D CB 0.503 41.285 40.800 -0.029 0.000 1.201 490 D HN 0.065 nan 8.370 nan 0.000 0.474 491 V N 1.678 121.607 119.914 0.024 0.000 2.444 491 V HA 0.228 4.351 4.120 0.004 0.000 0.294 491 V C -1.147 175.012 176.094 0.108 0.000 1.022 491 V CA -1.017 61.319 62.300 0.060 0.000 0.850 491 V CB 1.843 33.695 31.823 0.049 0.000 0.992 491 V HN 0.082 nan 8.190 nan 0.000 0.426 492 Y N 4.576 124.870 120.300 -0.010 0.000 2.383 492 Y HA 0.725 5.278 4.550 0.004 0.000 0.344 492 Y C 0.131 176.025 175.900 -0.010 0.000 0.986 492 Y CA -1.408 56.709 58.100 0.028 0.000 1.175 492 Y CB 0.905 39.420 38.460 0.092 0.000 1.152 492 Y HN 0.751 nan 8.280 nan 0.000 0.511 493 A N 7.568 130.418 122.820 0.050 0.000 2.393 493 A HA 0.803 5.125 4.320 0.004 0.000 0.306 493 A C -2.041 175.511 177.584 -0.054 0.000 1.050 493 A CA -0.554 51.304 52.037 -0.298 0.000 0.724 493 A CB 1.059 19.678 19.000 -0.636 0.000 1.248 493 A HN 0.857 nan 8.150 nan 0.000 0.424 494 Y N -1.177 118.958 120.300 -0.275 0.000 2.677 494 Y HA 0.785 5.337 4.550 0.004 0.000 0.334 494 Y C -0.219 175.579 175.900 -0.171 0.000 1.196 494 Y CA -0.574 57.374 58.100 -0.254 0.000 1.059 494 Y CB 0.781 39.027 38.460 -0.356 0.000 1.315 494 Y HN 0.812 nan 8.280 nan 0.000 0.455 495 T N -0.020 114.544 114.554 0.018 0.000 2.932 495 T HA 0.837 5.190 4.350 0.004 0.000 0.289 495 T C -0.891 173.881 174.700 0.121 0.000 1.039 495 T CA -1.107 61.014 62.100 0.037 0.000 1.024 495 T CB 1.928 70.801 68.868 0.009 0.000 1.090 495 T HN 0.713 nan 8.240 nan 0.000 0.496 496 R N 1.194 121.791 120.500 0.162 0.000 2.532 496 R HA 0.719 5.062 4.340 0.004 0.000 0.297 496 R C -1.157 175.260 176.300 0.194 0.000 0.984 496 R CA -0.702 55.517 56.100 0.198 0.000 0.884 496 R CB 2.039 32.470 30.300 0.219 0.000 1.182 496 R HN 0.814 nan 8.270 nan 0.000 0.442 497 S N 1.570 117.359 115.700 0.148 0.000 2.548 497 S HA 0.588 5.060 4.470 0.004 0.000 0.286 497 S C -1.117 173.551 174.600 0.113 0.000 1.098 497 S CA -0.792 57.481 58.200 0.122 0.000 0.930 497 S CB 2.865 66.104 63.200 0.065 0.000 1.070 497 S HN 0.515 nan 8.310 nan 0.000 0.480 498 Q N 1.139 121.002 119.800 0.106 0.000 2.443 498 Q HA 0.238 4.581 4.340 0.004 0.000 0.258 498 Q C -1.832 174.209 176.000 0.068 0.000 0.967 498 Q CA -0.370 55.484 55.803 0.084 0.000 0.951 498 Q CB 0.940 29.734 28.738 0.094 0.000 1.459 498 Q HN 0.649 nan 8.270 nan 0.000 0.415 499 D N 3.071 123.497 120.400 0.044 0.000 2.686 499 D HA -0.226 4.417 4.640 0.004 0.000 0.235 499 D C 0.767 177.084 176.300 0.029 0.000 1.160 499 D CA 2.119 56.139 54.000 0.033 0.000 0.645 499 D CB -1.327 39.494 40.800 0.034 0.000 1.039 499 D HN 1.143 nan 8.370 nan 0.000 0.423 500 G N -0.953 107.861 108.800 0.022 0.000 2.234 500 G HA2 -0.337 3.625 3.960 0.004 0.000 0.260 500 G HA3 -0.337 3.625 3.960 0.004 0.000 0.260 500 G C 0.038 174.934 174.900 -0.007 0.000 0.987 500 G CA 0.459 45.563 45.100 0.007 0.000 0.625 500 G HN 0.438 nan 8.290 nan 0.000 0.532 501 E N 1.150 121.357 120.200 0.011 0.000 2.227 501 E HA 0.538 4.891 4.350 0.004 0.000 0.282 501 E C -0.441 176.121 176.600 -0.063 0.000 1.015 501 E CA 0.086 56.464 56.400 -0.036 0.000 0.823 501 E CB 1.496 31.245 29.700 0.082 0.000 1.081 501 E HN 0.168 nan 8.360 nan 0.000 0.396 502 T N 2.856 117.272 114.554 -0.231 0.000 2.848 502 T HA 0.474 4.826 4.350 0.004 0.000 0.285 502 T C -0.985 173.474 174.700 -0.402 0.000 0.995 502 T CA -0.530 61.472 62.100 -0.163 0.000 0.970 502 T CB 0.459 69.277 68.868 -0.083 0.000 0.976 502 T HN 0.217 nan 8.240 nan 0.000 0.441 503 Y N 1.596 121.908 120.300 0.020 0.000 2.468 503 Y HA 0.713 5.266 4.550 0.004 0.000 0.342 503 Y C -0.375 175.520 175.900 -0.007 0.000 1.021 503 Y CA -1.287 56.821 58.100 0.013 0.000 1.079 503 Y CB 1.531 39.988 38.460 -0.004 0.000 1.226 503 Y HN 0.420 nan 8.280 nan 0.000 0.460 504 L N 3.140 124.444 121.223 0.135 0.000 2.322 504 L HA 0.802 5.145 4.340 0.004 0.000 0.281 504 L C -1.413 175.452 176.870 -0.007 0.000 1.014 504 L CA -0.739 54.132 54.840 0.051 0.000 0.815 504 L CB 1.481 43.607 42.059 0.111 0.000 1.247 504 L HN 0.425 nan 8.230 nan 0.000 0.421 505 V N 5.608 125.325 119.914 -0.329 0.000 2.448 505 V HA 0.656 4.778 4.120 0.004 0.000 0.295 505 V C -0.707 175.065 176.094 -0.536 0.000 1.025 505 V CA -0.628 61.363 62.300 -0.515 0.000 0.859 505 V CB 1.868 33.060 31.823 -1.052 0.000 0.988 505 V HN 0.536 nan 8.190 nan 0.000 0.431 506 V N 5.307 125.062 119.914 -0.264 0.000 2.577 506 V HA 0.600 4.723 4.120 0.004 0.000 0.303 506 V C -0.667 175.360 176.094 -0.112 0.000 1.042 506 V CA -0.560 61.568 62.300 -0.286 0.000 0.872 506 V CB 2.140 33.780 31.823 -0.305 0.000 0.998 506 V HN 0.604 nan 8.190 nan 0.000 0.423 507 V N 3.415 123.299 119.914 -0.051 0.000 2.525 507 V HA 0.462 4.584 4.120 0.004 0.000 0.299 507 V C -0.291 175.877 176.094 0.125 0.000 1.034 507 V CA -0.800 61.553 62.300 0.089 0.000 0.863 507 V CB 2.019 33.997 31.823 0.259 0.000 0.999 507 V HN 0.846 nan 8.190 nan 0.000 0.423 508 N N 2.974 121.668 118.700 -0.011 0.000 2.430 508 N HA 0.310 5.053 4.740 0.004 0.000 0.265 508 N C -0.125 175.122 175.510 -0.439 0.000 1.100 508 N CA -0.294 52.680 53.050 -0.127 0.000 0.961 508 N CB 0.705 39.094 38.487 -0.164 0.000 1.075 508 N HN 0.510 nan 8.380 nan 0.000 0.478 509 F N 1.915 121.485 119.950 -0.633 0.000 2.693 509 F HA 0.280 4.810 4.527 0.004 0.000 0.303 509 F C 0.475 175.484 175.800 -1.317 0.000 1.097 509 F CA 0.038 57.358 58.000 -1.134 0.000 1.330 509 F CB 0.270 38.935 39.000 -0.558 0.000 1.067 509 F HN 0.158 nan 8.300 nan 0.000 0.565 510 K N -0.033 119.835 120.400 -0.886 0.000 2.156 510 K HA 0.581 4.904 4.320 0.004 0.000 0.254 510 K C 0.237 176.330 176.600 -0.845 0.000 0.950 510 K CA -0.470 55.407 56.287 -0.683 0.000 0.849 510 K CB 1.584 33.877 32.500 -0.345 0.000 1.100 510 K HN -0.128 nan 8.250 nan 0.000 0.434 511 A N 2.394 124.800 122.820 -0.690 0.000 2.648 511 A HA 0.136 4.459 4.320 0.004 0.000 0.269 511 A C -0.296 177.039 177.584 -0.415 0.000 1.392 511 A CA 0.141 51.690 52.037 -0.813 0.000 1.019 511 A CB -0.389 17.871 19.000 -1.234 0.000 1.009 511 A HN 0.687 nan 8.150 nan 0.000 0.565 512 E N -0.303 119.734 120.200 -0.271 0.000 2.390 512 E HA 0.367 4.720 4.350 0.004 0.000 0.277 512 E C -3.030 173.519 176.600 -0.085 0.000 0.939 512 E CA -2.288 54.048 56.400 -0.107 0.000 0.769 512 E CB 2.068 31.715 29.700 -0.088 0.000 1.251 512 E HN 0.042 nan 8.360 nan 0.000 0.450 513 P HA 0.130 nan 4.420 nan 0.000 0.269 513 P C -0.880 176.407 177.300 -0.023 0.000 1.209 513 P CA -0.090 63.004 63.100 -0.009 0.000 0.776 513 P CB 0.621 32.332 31.700 0.018 0.000 0.876 514 R N 0.821 121.313 120.500 -0.013 0.000 2.781 514 R HA 0.638 4.981 4.340 0.004 0.000 0.269 514 R C -0.763 175.555 176.300 0.029 0.000 1.025 514 R CA -0.715 55.384 56.100 -0.002 0.000 0.914 514 R CB 1.829 32.119 30.300 -0.015 0.000 1.236 514 R HN 0.341 nan 8.270 nan 0.000 0.465 515 S N 0.425 116.151 115.700 0.044 0.000 2.607 515 S HA 0.710 5.182 4.470 0.004 0.000 0.303 515 S C -1.459 173.222 174.600 0.135 0.000 1.086 515 S CA -0.511 57.725 58.200 0.061 0.000 0.995 515 S CB 1.497 64.706 63.200 0.014 0.000 1.084 515 S HN 0.411 nan 8.310 nan 0.000 0.507 516 F N 1.635 121.560 119.950 -0.041 0.000 2.585 516 F HA 0.461 4.991 4.527 0.004 0.000 0.319 516 F C -0.690 175.069 175.800 -0.067 0.000 1.165 516 F CA -0.243 57.729 58.000 -0.048 0.000 0.949 516 F CB 1.360 40.331 39.000 -0.048 0.000 1.218 516 F HN 0.434 nan 8.300 nan 0.000 0.453 517 T N 7.037 121.036 114.554 -0.926 0.000 2.749 517 T HA 0.494 4.846 4.350 0.004 0.000 0.287 517 T C 0.150 174.221 174.700 -1.048 0.000 0.970 517 T CA -0.561 61.107 62.100 -0.720 0.000 0.980 517 T CB 0.761 69.387 68.868 -0.403 0.000 0.924 517 T HN 0.423 nan 8.240 nan 0.000 0.456 518 L N 4.150 124.973 121.223 -0.667 0.000 2.482 518 L HA 0.251 4.594 4.340 0.004 0.000 0.273 518 L C -1.963 174.701 176.870 -0.343 0.000 1.228 518 L CA -1.825 52.753 54.840 -0.437 0.000 0.827 518 L CB -0.497 41.413 42.059 -0.248 0.000 1.099 518 L HN 0.312 nan 8.230 nan 0.000 0.494 519 P HA 0.024 nan 4.420 nan 0.000 0.269 519 P C -0.954 176.247 177.300 -0.163 0.000 1.209 519 P CA -0.319 62.692 63.100 -0.148 0.000 0.776 519 P CB 0.331 31.990 31.700 -0.068 0.000 0.876 520 D N 1.805 122.128 120.400 -0.128 0.000 2.581 520 D HA 0.161 4.803 4.640 0.004 0.000 0.238 520 D C 1.598 177.846 176.300 -0.087 0.000 1.145 520 D CA 2.105 56.041 54.000 -0.106 0.000 0.866 520 D CB -0.347 40.414 40.800 -0.066 0.000 1.151 520 D HN 0.679 nan 8.370 nan 0.000 0.500 521 G N 2.286 111.034 108.800 -0.087 0.000 2.175 521 G HA2 -0.286 3.676 3.960 0.004 0.000 0.244 521 G HA3 -0.286 3.676 3.960 0.004 0.000 0.244 521 G C 0.311 175.190 174.900 -0.036 0.000 0.982 521 G CA 0.205 45.301 45.100 -0.007 0.000 0.641 521 G HN 0.532 nan 8.290 nan 0.000 0.527 522 M N 1.391 120.856 119.600 -0.225 0.000 2.294 522 M HA 0.664 5.146 4.480 0.004 0.000 0.335 522 M C -0.706 175.296 176.300 -0.496 0.000 1.079 522 M CA -0.687 54.491 55.300 -0.204 0.000 0.982 522 M CB 1.014 33.532 32.600 -0.138 0.000 1.651 522 M HN 0.214 nan 8.290 nan 0.000 0.437 523 H N 4.175 123.216 119.070 -0.047 0.000 2.895 523 H HA 0.415 4.974 4.556 0.004 0.000 0.373 523 H C -0.770 174.528 175.328 -0.050 0.000 1.174 523 H CA -0.792 55.224 56.048 -0.052 0.000 1.144 523 H CB 1.907 31.642 29.762 -0.045 0.000 1.793 523 H HN 0.565 nan 8.280 nan 0.000 0.551 524 I N 1.171 121.766 120.570 0.041 0.000 2.692 524 I HA -0.010 4.163 4.170 0.004 0.000 0.284 524 I C 1.263 177.409 176.117 0.048 0.000 1.159 524 I CA 0.483 61.790 61.300 0.011 0.000 1.423 524 I CB 0.697 38.673 38.000 -0.040 0.000 1.380 524 I HN 0.769 nan 8.210 nan 0.000 0.580 525 A N 4.239 127.088 122.820 0.049 0.000 1.997 525 A HA 0.536 4.858 4.320 0.004 0.000 0.198 525 A C 0.798 178.415 177.584 0.056 0.000 1.449 525 A CA 0.829 52.888 52.037 0.036 0.000 0.908 525 A CB 0.173 19.176 19.000 0.004 0.000 0.984 525 A HN 0.775 nan 8.150 nan 0.000 0.487 526 E N -1.159 119.096 120.200 0.091 0.000 2.372 526 E HA 0.573 4.925 4.350 0.004 0.000 0.279 526 E C -1.116 175.592 176.600 0.179 0.000 0.946 526 E CA -0.270 56.196 56.400 0.110 0.000 0.769 526 E CB 0.846 30.596 29.700 0.084 0.000 1.230 526 E HN 0.121 nan 8.360 nan 0.000 0.442 527 T N 2.643 117.296 114.554 0.164 0.000 2.756 527 T HA 0.383 4.736 4.350 0.004 0.000 0.290 527 T C 0.815 175.531 174.700 0.026 0.000 0.985 527 T CA -0.283 61.907 62.100 0.150 0.000 0.955 527 T CB 0.585 69.569 68.868 0.193 0.000 0.930 527 T HN 0.434 nan 8.240 nan 0.000 0.451 528 L N 3.861 125.051 121.223 -0.055 0.000 2.162 528 L HA 0.487 4.829 4.340 0.004 0.000 0.205 528 L C 0.723 177.540 176.870 -0.088 0.000 1.086 528 L CA 1.087 55.895 54.840 -0.054 0.000 0.778 528 L CB -0.137 41.885 42.059 -0.063 0.000 0.928 528 L HN 0.614 nan 8.230 nan 0.000 0.446 529 I N -2.112 118.367 120.570 -0.150 0.000 2.836 529 I HA 0.211 4.384 4.170 0.004 0.000 0.298 529 I C -1.722 174.352 176.117 -0.071 0.000 1.600 529 I CA -0.485 60.768 61.300 -0.079 0.000 0.972 529 I CB 1.909 39.840 38.000 -0.114 0.000 1.385 529 I HN -0.031 nan 8.210 nan 0.000 0.520 530 E N 2.607 122.862 120.200 0.091 0.000 2.413 530 E HA 0.556 4.909 4.350 0.004 0.000 0.277 530 E C -1.671 175.031 176.600 0.169 0.000 0.958 530 E CA -0.838 55.625 56.400 0.106 0.000 0.779 530 E CB 2.392 32.137 29.700 0.076 0.000 1.278 530 E HN 0.564 nan 8.360 nan 0.000 0.456 531 S N -0.387 115.318 115.700 0.008 0.000 2.526 531 S HA 0.489 4.962 4.470 0.004 0.000 0.293 531 S C -0.077 174.455 174.600 -0.114 0.000 1.092 531 S CA -0.517 57.515 58.200 -0.279 0.000 0.980 531 S CB 1.624 64.296 63.200 -0.879 0.000 1.048 531 S HN 0.555 nan 8.310 nan 0.000 0.483 532 S N 0.042 115.685 115.700 -0.094 0.000 3.635 532 S HA -0.148 4.324 4.470 0.004 0.000 0.328 532 S C 0.078 174.702 174.600 0.039 0.000 1.135 532 S CA 1.023 59.223 58.200 -0.001 0.000 0.942 532 S CB -2.035 61.195 63.200 0.051 0.000 0.930 532 S HN 1.420 nan 8.310 nan 0.000 0.512 533 S N 1.205 116.927 115.700 0.038 0.000 2.449 533 S HA 0.622 5.094 4.470 0.004 0.000 0.310 533 S C -0.713 173.921 174.600 0.057 0.000 1.096 533 S CA -1.220 57.017 58.200 0.061 0.000 1.095 533 S CB 1.416 64.665 63.200 0.082 0.000 1.007 533 S HN 0.134 nan 8.310 nan 0.000 0.474 534 P HA 0.305 nan 4.420 nan 0.000 0.231 534 P C -0.053 177.278 177.300 0.051 0.000 1.168 534 P CA 0.235 63.364 63.100 0.049 0.000 0.779 534 P CB 0.151 31.878 31.700 0.045 0.000 0.844 535 A N -0.731 122.126 122.820 0.061 0.000 2.582 535 A HA 0.616 4.938 4.320 0.004 0.000 0.297 535 A C -0.900 176.735 177.584 0.084 0.000 1.059 535 A CA -0.399 51.676 52.037 0.064 0.000 0.705 535 A CB 0.861 19.892 19.000 0.052 0.000 1.279 535 A HN 0.164 nan 8.150 nan 0.000 0.404 536 A N 3.064 125.939 122.820 0.092 0.000 2.407 536 A HA 0.698 5.020 4.320 0.004 0.000 0.248 536 A C -1.606 176.042 177.584 0.106 0.000 1.082 536 A CA -0.840 51.274 52.037 0.128 0.000 0.785 536 A CB -0.546 18.526 19.000 0.120 0.000 1.020 536 A HN 0.708 nan 8.150 nan 0.000 0.489 537 P HA 0.394 nan 4.420 nan 0.000 0.274 537 P C -0.354 176.976 177.300 0.051 0.000 1.256 537 P CA -0.093 63.037 63.100 0.050 0.000 0.795 537 P CB 0.766 32.453 31.700 -0.021 0.000 1.038 538 A N 0.815 123.653 122.820 0.030 0.000 2.316 538 A HA 0.557 4.879 4.320 0.004 0.000 0.284 538 A C 0.450 178.050 177.584 0.028 0.000 1.115 538 A CA -0.404 51.651 52.037 0.030 0.000 0.812 538 A CB -0.137 18.875 19.000 0.020 0.000 1.064 538 A HN 0.665 nan 8.150 nan 0.000 0.489 539 A N 0.681 123.519 122.820 0.030 0.000 2.567 539 A HA 0.451 4.774 4.320 0.004 0.000 0.240 539 A C 1.583 179.177 177.584 0.016 0.000 1.053 539 A CA 1.004 53.058 52.037 0.027 0.000 0.755 539 A CB -0.783 18.230 19.000 0.021 0.000 0.978 539 A HN 2.747 nan 8.150 nan 0.000 0.507 540 G N 0.885 109.702 108.800 0.028 0.000 2.213 540 G HA2 0.158 4.121 3.960 0.004 0.000 0.236 540 G HA3 0.158 4.121 3.960 0.004 0.000 0.236 540 G C 0.678 175.643 174.900 0.109 0.000 0.991 540 G CA 0.414 45.528 45.100 0.024 0.000 0.629 540 G HN 2.319 nan 8.290 nan 0.000 0.517 541 A N 0.369 123.230 122.820 0.068 0.000 2.567 541 A HA 0.630 4.952 4.320 0.004 0.000 0.240 541 A C 1.511 179.128 177.584 0.056 0.000 1.053 541 A CA 1.385 53.451 52.037 0.048 0.000 0.755 541 A CB 0.484 19.474 19.000 -0.016 0.000 0.978 541 A HN 1.875 nan 8.150 nan 0.000 0.507 542 A N 2.021 124.860 122.820 0.030 0.000 2.348 542 A HA 0.505 4.828 4.320 0.004 0.000 0.224 542 A C 0.943 178.426 177.584 -0.168 0.000 1.227 542 A CA 0.874 52.843 52.037 -0.112 0.000 0.885 542 A CB -0.322 18.652 19.000 -0.042 0.000 0.933 542 A HN 1.948 nan 8.150 nan 0.000 0.506 543 S N -1.359 114.271 115.700 -0.115 0.000 2.625 543 S HA 0.773 5.246 4.470 0.004 0.000 0.271 543 S C -1.306 173.255 174.600 -0.066 0.000 1.161 543 S CA -0.707 57.416 58.200 -0.128 0.000 0.820 543 S CB 0.943 64.073 63.200 -0.116 0.000 1.137 543 S HN 0.217 nan 8.310 nan 0.000 0.470 544 L N 1.073 122.288 121.223 -0.013 0.000 2.401 544 L HA 0.651 4.994 4.340 0.004 0.000 0.266 544 L C -0.895 176.003 176.870 0.047 0.000 0.991 544 L CA -0.763 54.090 54.840 0.022 0.000 0.818 544 L CB 2.160 44.251 42.059 0.054 0.000 1.321 544 L HN 0.645 nan 8.230 nan 0.000 0.413 545 E N 3.829 124.051 120.200 0.037 0.000 2.151 545 E HA 0.586 4.939 4.350 0.004 0.000 0.275 545 E C -1.082 175.549 176.600 0.053 0.000 0.936 545 E CA -0.376 56.047 56.400 0.039 0.000 0.777 545 E CB 2.149 31.867 29.700 0.029 0.000 1.108 545 E HN 0.369 nan 8.360 nan 0.000 0.401 546 L N 2.335 123.588 121.223 0.051 0.000 2.346 546 L HA 0.343 4.685 4.340 0.004 0.000 0.276 546 L C 0.514 177.406 176.870 0.036 0.000 1.006 546 L CA -1.060 53.809 54.840 0.048 0.000 0.817 546 L CB 1.475 43.559 42.059 0.042 0.000 1.272 546 L HN 0.140 nan 8.230 nan 0.000 0.421 547 Q N 1.955 121.786 119.800 0.051 0.000 2.382 547 Q HA 0.334 4.676 4.340 0.004 0.000 0.229 547 Q C -2.289 173.741 176.000 0.050 0.000 1.006 547 Q CA -1.890 53.953 55.803 0.067 0.000 0.916 547 Q CB 0.560 29.355 28.738 0.095 0.000 1.235 547 Q HN 0.259 nan 8.270 nan 0.000 0.512 548 P HA -0.128 nan 4.420 nan 0.000 0.262 548 P C -0.627 176.735 177.300 0.103 0.000 1.182 548 P CA 0.612 63.706 63.100 -0.011 0.000 0.761 548 P CB 0.059 31.837 31.700 0.130 0.000 0.795 549 W N -0.146 121.082 121.300 -0.119 0.000 3.904 549 W HA -0.247 4.415 4.660 0.004 0.000 0.312 549 W C 0.708 177.172 176.519 -0.091 0.000 1.159 549 W CA 0.482 57.748 57.345 -0.132 0.000 0.704 549 W CB -2.001 27.392 29.460 -0.112 0.000 2.209 549 W HN 0.435 nan 8.180 nan 0.000 1.468 550 Q N 1.534 121.386 119.800 0.087 0.000 2.330 550 Q HA 0.257 4.600 4.340 0.004 0.000 0.279 550 Q C 0.698 176.731 176.000 0.055 0.000 1.024 550 Q CA 1.045 56.889 55.803 0.069 0.000 0.900 550 Q CB 0.765 29.541 28.738 0.063 0.000 1.221 550 Q HN 0.176 nan 8.270 nan 0.000 0.396 551 S N 2.091 117.819 115.700 0.047 0.000 2.599 551 S HA 0.966 5.439 4.470 0.004 0.000 0.294 551 S C -0.532 174.099 174.600 0.052 0.000 1.094 551 S CA -0.191 58.042 58.200 0.055 0.000 0.931 551 S CB 2.157 65.403 63.200 0.078 0.000 1.093 551 S HN 0.861 nan 8.310 nan 0.000 0.488 552 G N 0.422 109.212 108.800 -0.016 0.000 2.667 552 G HA2 0.590 4.552 3.960 0.004 0.000 0.294 552 G HA3 0.590 4.552 3.960 0.004 0.000 0.294 552 G C -1.835 172.779 174.900 -0.477 0.000 1.467 552 G CA -0.816 44.140 45.100 -0.240 0.000 0.852 552 G HN 0.832 nan 8.290 nan 0.000 0.521 553 I N 0.736 120.889 120.570 -0.696 0.000 2.436 553 I HA 0.505 4.677 4.170 0.004 0.000 0.289 553 I C -1.239 174.472 176.117 -0.677 0.000 1.010 553 I CA -0.843 60.157 61.300 -0.499 0.000 1.098 553 I CB 2.008 39.850 38.000 -0.264 0.000 1.266 553 I HN 0.439 nan 8.210 nan 0.000 0.434 554 Y N 3.820 124.154 120.300 0.056 0.000 2.512 554 Y HA 0.467 5.019 4.550 0.004 0.000 0.348 554 Y C -0.208 175.744 175.900 0.087 0.000 0.990 554 Y CA -1.112 57.032 58.100 0.072 0.000 1.033 554 Y CB 1.595 40.071 38.460 0.026 0.000 1.259 554 Y HN 0.384 nan 8.280 nan 0.000 0.461 555 K N 2.464 122.969 120.400 0.176 0.000 2.205 555 K HA 0.666 4.989 4.320 0.004 0.000 0.279 555 K C -0.624 175.937 176.600 -0.064 0.000 1.027 555 K CA -0.551 55.644 56.287 -0.154 0.000 0.932 555 K CB 0.851 33.260 32.500 -0.153 0.000 1.032 555 K HN 0.646 nan 8.250 nan 0.000 0.466 556 V N 0.350 120.181 119.914 -0.139 0.000 3.177 556 V HA 0.672 4.795 4.120 0.004 0.000 0.319 556 V C -0.798 175.255 176.094 -0.068 0.000 1.125 556 V CA -0.759 61.507 62.300 -0.057 0.000 1.029 556 V CB 1.517 33.316 31.823 -0.040 0.000 1.119 556 V HN 0.988 nan 8.190 nan 0.000 0.452 557 K N 0.000 120.390 120.400 -0.016 0.000 2.780 557 K HA 0.000 4.323 4.320 0.004 0.000 0.191 557 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 557 K CB 0.000 32.501 32.500 0.002 0.000 1.064 557 K HN 0.000 nan 8.250 nan 0.000 0.543