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 3lkd_1_A DATA FIRST_RESID 6 DATA SEQUENCE QTSQSLYQAL WNSADVLRSK XDANDYKSYL LGXVFYKYLS DKXLFFVAET DATA SEQUENCE XEEETESLDE ALAVYRKYYE DEETHEDLLA VITDEXSYAI HPDLTFTALV DATA SEQUENCE ERVNDGSFQL EDLAQGFRDI EQSDELYENL FEDIDLYSKK LGATPQKQNQ DATA SEQUENCE TVAAVXKELA VLDVAGHAGD XLGDAYEYLI GQFATDXXXK AGEFYTPQPV DATA SEQUENCE AKLXTQIAFL GREDKQGFTL YDATXGSGSL LLNAKRYSRQ PQTVVYFGQE DATA SEQUENCE LNTSTYNLAR XNXILHGVPI ENQFLHNADT LDEDWPTQEP TNFDGVLXNP DATA SEQUENCE PYSAKWSASS GFXDDPRFSP FGKLAPKSKA DFAFLLHGYY HLKQDNGVXA DATA SEQUENCE IVLPHGVLFR GNAEGTIRKA LLEEGAIDTV IGLPANIFFN TSIPTTVIIL DATA SEQUENCE KKNRTNRDVY FIDASKEFDK GKNQNIXTDA HIEKILNAYK SREDIDKFAH DATA SEQUENCE LASFEEIVEN DYNLNIPRYV D 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.024 176.000 0.041 0.000 1.003 6 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 6 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 7 T N -2.281 112.308 114.554 0.057 0.000 2.901 7 T HA 0.546 4.892 4.350 -0.005 0.000 0.293 7 T C 1.313 176.084 174.700 0.118 0.000 1.084 7 T CA 0.569 62.715 62.100 0.076 0.000 1.008 7 T CB 1.550 70.459 68.868 0.067 0.000 1.170 7 T HN 0.918 nan 8.240 nan 0.000 0.509 8 S N 0.903 116.696 115.700 0.155 0.000 2.383 8 S HA -0.240 4.227 4.470 -0.005 0.000 0.229 8 S C 1.803 176.600 174.600 0.327 0.000 1.030 8 S CA 1.254 59.599 58.200 0.242 0.000 1.002 8 S CB -0.796 62.560 63.200 0.260 0.000 0.829 8 S HN 0.722 nan 8.310 nan 0.000 0.467 9 Q N 2.194 122.127 119.800 0.222 0.000 2.020 9 Q HA -0.052 4.284 4.340 -0.005 0.000 0.202 9 Q C 2.746 178.821 176.000 0.125 0.000 0.982 9 Q CA 2.038 57.895 55.803 0.089 0.000 0.838 9 Q CB -0.799 27.933 28.738 -0.009 0.000 0.899 9 Q HN 0.836 nan 8.270 nan 0.000 0.423 10 S N -0.212 115.539 115.700 0.084 0.000 2.406 10 S HA -0.076 4.391 4.470 -0.005 0.000 0.228 10 S C 1.801 176.442 174.600 0.067 0.000 1.020 10 S CA 0.760 58.989 58.200 0.048 0.000 0.965 10 S CB -0.311 62.910 63.200 0.034 0.000 0.798 10 S HN 0.281 nan 8.310 nan 0.000 0.488 11 L N 0.906 122.203 121.223 0.122 0.000 2.093 11 L HA 0.064 4.401 4.340 -0.005 0.000 0.208 11 L C 2.259 179.235 176.870 0.177 0.000 1.085 11 L CA 1.733 56.656 54.840 0.138 0.000 0.755 11 L CB -1.402 40.751 42.059 0.156 0.000 0.904 11 L HN 0.483 nan 8.230 nan 0.000 0.435 12 Y N 0.197 120.574 120.300 0.128 0.000 2.145 12 Y HA -0.286 4.262 4.550 -0.003 0.000 0.286 12 Y C 2.675 178.642 175.900 0.112 0.000 1.145 12 Y CA 2.231 60.415 58.100 0.141 0.000 1.148 12 Y CB -0.749 37.780 38.460 0.116 0.000 0.981 12 Y HN 0.367 nan 8.280 nan 0.000 0.507 13 Q N 0.881 120.437 119.800 -0.408 0.000 2.061 13 Q HA -0.148 4.188 4.340 -0.005 0.000 0.204 13 Q C 2.404 178.304 176.000 -0.168 0.000 0.984 13 Q CA 2.383 57.920 55.803 -0.444 0.000 0.846 13 Q CB -0.873 27.738 28.738 -0.211 0.000 0.902 13 Q HN 0.600 nan 8.270 nan 0.000 0.421 14 A N -0.163 122.621 122.820 -0.060 0.000 1.898 14 A HA -0.114 4.202 4.320 -0.005 0.000 0.216 14 A C 2.134 179.731 177.584 0.021 0.000 1.181 14 A CA 1.410 53.444 52.037 -0.005 0.000 0.620 14 A CB -0.745 18.269 19.000 0.024 0.000 0.819 14 A HN 0.438 nan 8.150 nan 0.000 0.442 15 L N -1.755 119.505 121.223 0.060 0.000 2.046 15 L HA -0.201 4.136 4.340 -0.005 0.000 0.208 15 L C 2.648 179.584 176.870 0.110 0.000 1.077 15 L CA 1.489 56.400 54.840 0.117 0.000 0.747 15 L CB -0.562 41.622 42.059 0.208 0.000 0.896 15 L HN 0.776 nan 8.230 nan 0.000 0.432 16 W N 1.874 123.086 121.300 -0.147 0.000 2.355 16 W HA -0.221 4.433 4.660 -0.009 0.000 0.309 16 W C 2.086 178.519 176.519 -0.143 0.000 1.206 16 W CA 2.022 59.259 57.345 -0.181 0.000 1.284 16 W CB -0.372 28.826 29.460 -0.437 0.000 1.145 16 W HN 0.280 nan 8.180 nan 0.000 0.502 17 N N 0.328 119.004 118.700 -0.041 0.000 2.149 17 N HA -0.225 4.511 4.740 -0.005 0.000 0.188 17 N C 1.927 177.341 175.510 -0.159 0.000 1.019 17 N CA 1.955 54.937 53.050 -0.112 0.000 0.857 17 N CB -0.511 37.954 38.487 -0.038 0.000 0.997 17 N HN 0.044 nan 8.380 nan 0.000 0.426 18 S N 0.497 116.137 115.700 -0.100 0.000 2.488 18 S HA -0.075 4.392 4.470 -0.005 0.000 0.246 18 S C 1.578 176.094 174.600 -0.140 0.000 0.992 18 S CA 0.926 59.079 58.200 -0.079 0.000 0.963 18 S CB -0.157 63.039 63.200 -0.006 0.000 0.754 18 S HN 0.338 nan 8.310 nan 0.000 0.519 19 A N 0.502 123.167 122.820 -0.259 0.000 2.345 19 A HA 0.266 4.583 4.320 -0.005 0.000 0.225 19 A C 1.461 178.762 177.584 -0.472 0.000 1.243 19 A CA 0.179 51.996 52.037 -0.368 0.000 0.875 19 A CB -0.196 18.517 19.000 -0.478 0.000 0.929 19 A HN 0.390 nan 8.150 nan 0.000 0.502 20 D N -0.095 120.093 120.400 -0.354 0.000 2.149 20 D HA -0.174 4.463 4.640 -0.005 0.000 0.194 20 D C 1.859 178.005 176.300 -0.257 0.000 1.001 20 D CA 1.691 55.514 54.000 -0.296 0.000 0.849 20 D CB -0.236 40.453 40.800 -0.184 0.000 0.939 20 D HN 0.251 nan 8.370 nan 0.000 0.449 21 V N 0.471 120.256 119.914 -0.214 0.000 3.026 21 V HA -0.153 3.964 4.120 -0.005 0.000 0.265 21 V C 1.958 177.931 176.094 -0.202 0.000 1.121 21 V CA 1.024 63.220 62.300 -0.172 0.000 1.142 21 V CB -0.200 31.540 31.823 -0.139 0.000 0.730 21 V HN 0.188 nan 8.190 nan 0.000 0.503 22 L N -1.009 120.027 121.223 -0.311 0.000 2.298 22 L HA 0.119 4.456 4.340 -0.005 0.000 0.209 22 L C 2.678 179.345 176.870 -0.338 0.000 1.084 22 L CA 0.446 55.086 54.840 -0.334 0.000 0.816 22 L CB -0.536 41.252 42.059 -0.452 0.000 0.967 22 L HN 0.160 nan 8.230 nan 0.000 0.460 23 R N 0.079 120.295 120.500 -0.474 0.000 2.152 23 R HA -0.081 4.256 4.340 -0.005 0.000 0.232 23 R C 2.217 178.486 176.300 -0.053 0.000 1.117 23 R CA 1.400 57.356 56.100 -0.240 0.000 0.981 23 R CB -0.440 29.714 30.300 -0.242 0.000 0.870 23 R HN 0.303 nan 8.270 nan 0.000 0.451 24 S N 0.651 116.299 115.700 -0.086 0.000 2.453 24 S HA -0.033 4.434 4.470 -0.005 0.000 0.231 24 S C 0.712 175.308 174.600 -0.007 0.000 1.005 24 S CA 1.032 59.208 58.200 -0.039 0.000 0.949 24 S CB 0.107 63.273 63.200 -0.056 0.000 0.774 24 S HN 0.335 nan 8.310 nan 0.000 0.510 28 A N 0.305 122.948 122.820 -0.295 0.000 1.917 28 A HA -0.262 4.055 4.320 -0.005 0.000 0.219 28 A C 1.651 179.003 177.584 -0.386 0.000 1.182 28 A CA 2.002 53.646 52.037 -0.655 0.000 0.633 28 A CB -0.999 17.988 19.000 -0.022 0.000 0.819 28 A HN 0.577 nan 8.150 nan 0.000 0.448 29 N N 0.226 118.833 118.700 -0.155 0.000 2.289 29 N HA -0.117 4.620 4.740 -0.005 0.000 0.184 29 N C 0.919 176.346 175.510 -0.138 0.000 1.016 29 N CA 1.479 54.459 53.050 -0.116 0.000 0.872 29 N CB -0.332 38.131 38.487 -0.040 0.000 0.973 29 N HN 0.483 nan 8.380 nan 0.000 0.433 30 D N -0.358 119.981 120.400 -0.102 0.000 2.183 30 D HA -0.066 4.570 4.640 -0.005 0.000 0.205 30 D C 1.524 177.896 176.300 0.120 0.000 0.962 30 D CA 0.668 54.678 54.000 0.016 0.000 0.849 30 D CB -0.118 40.746 40.800 0.107 0.000 0.978 30 D HN 0.516 nan 8.370 nan 0.000 0.488 31 Y N 0.157 120.554 120.300 0.163 0.000 2.466 31 Y HA 0.355 4.902 4.550 -0.004 0.000 0.272 31 Y C 1.756 177.717 175.900 0.102 0.000 1.169 31 Y CA -0.314 57.952 58.100 0.276 0.000 1.285 31 Y CB -0.339 38.241 38.460 0.199 0.000 1.078 31 Y HN -0.242 nan 8.280 nan 0.000 0.523 32 K N 1.128 121.380 120.400 -0.248 0.000 2.020 32 K HA -0.200 4.116 4.320 -0.005 0.000 0.212 32 K C 1.935 178.285 176.600 -0.416 0.000 1.050 32 K CA 2.165 57.985 56.287 -0.778 0.000 0.929 32 K CB -0.313 31.609 32.500 -0.963 0.000 0.714 32 K HN 0.346 nan 8.250 nan 0.000 0.443 33 S N -0.127 115.393 115.700 -0.300 0.000 2.382 33 S HA -0.128 4.339 4.470 -0.005 0.000 0.228 33 S C 1.744 176.277 174.600 -0.113 0.000 1.027 33 S CA 1.321 59.370 58.200 -0.251 0.000 0.991 33 S CB -0.416 62.588 63.200 -0.327 0.000 0.823 33 S HN 0.366 nan 8.310 nan 0.000 0.469 34 Y N 0.884 121.218 120.300 0.056 0.000 2.114 34 Y HA -0.116 4.431 4.550 -0.005 0.000 0.284 34 Y C 2.366 178.362 175.900 0.160 0.000 1.143 34 Y CA 0.799 58.974 58.100 0.126 0.000 1.135 34 Y CB -0.449 38.089 38.460 0.131 0.000 0.980 34 Y HN 0.178 nan 8.280 nan 0.000 0.499 35 L N 0.147 121.574 121.223 0.339 0.000 1.976 35 L HA -0.193 4.144 4.340 -0.005 0.000 0.209 35 L C 2.062 179.109 176.870 0.295 0.000 1.071 35 L CA 1.685 56.712 54.840 0.311 0.000 0.746 35 L CB -0.954 41.347 42.059 0.403 0.000 0.890 35 L HN 0.201 nan 8.230 nan 0.000 0.432 36 L N -0.430 120.914 121.223 0.202 0.000 2.042 36 L HA -0.060 4.277 4.340 -0.005 0.000 0.210 36 L C 1.665 178.734 176.870 0.331 0.000 1.076 36 L CA 0.746 55.723 54.840 0.228 0.000 0.749 36 L CB -1.518 40.534 42.059 -0.012 0.000 0.893 36 L HN 0.447 nan 8.230 nan 0.000 0.432 40 F N 1.143 121.190 119.950 0.161 0.000 2.102 40 F HA -0.190 4.333 4.527 -0.006 0.000 0.298 40 F C 2.148 178.058 175.800 0.183 0.000 1.105 40 F CA 2.753 60.796 58.000 0.071 0.000 1.239 40 F CB -0.396 38.635 39.000 0.053 0.000 0.991 40 F HN 0.340 nan 8.300 nan 0.000 0.474 41 Y N 1.273 121.645 120.300 0.121 0.000 2.224 41 Y HA -0.203 4.343 4.550 -0.006 0.000 0.289 41 Y C 2.627 178.445 175.900 -0.137 0.000 1.146 41 Y CA 2.302 60.409 58.100 0.012 0.000 1.182 41 Y CB -0.573 38.064 38.460 0.295 0.000 0.983 41 Y HN 0.135 nan 8.280 nan 0.000 0.524 42 K N -0.991 119.291 120.400 -0.196 0.000 2.057 42 K HA -0.276 4.040 4.320 -0.005 0.000 0.207 42 K C 2.118 178.515 176.600 -0.338 0.000 1.049 42 K CA 1.702 57.670 56.287 -0.531 0.000 0.931 42 K CB -0.658 31.365 32.500 -0.795 0.000 0.714 42 K HN 0.468 nan 8.250 nan 0.000 0.440 43 Y N 1.698 121.798 120.300 -0.333 0.000 2.145 43 Y HA -0.212 4.334 4.550 -0.006 0.000 0.286 43 Y C 1.771 177.479 175.900 -0.320 0.000 1.145 43 Y CA 1.604 59.539 58.100 -0.275 0.000 1.148 43 Y CB -0.309 38.001 38.460 -0.251 0.000 0.981 43 Y HN -0.004 nan 8.280 nan 0.000 0.507 44 L N -1.039 119.853 121.223 -0.552 0.000 2.042 44 L HA -0.244 4.093 4.340 -0.005 0.000 0.210 44 L C 2.782 179.364 176.870 -0.480 0.000 1.076 44 L CA 1.713 56.181 54.840 -0.619 0.000 0.749 44 L CB -0.937 40.572 42.059 -0.917 0.000 0.893 44 L HN 0.232 nan 8.230 nan 0.000 0.432 45 S N -0.322 115.040 115.700 -0.562 0.000 2.345 45 S HA -0.171 4.296 4.470 -0.005 0.000 0.219 45 S C 1.564 175.957 174.600 -0.344 0.000 1.031 45 S CA 1.456 59.402 58.200 -0.424 0.000 0.984 45 S CB -0.136 62.810 63.200 -0.423 0.000 0.874 45 S HN 0.386 nan 8.310 nan 0.000 0.451 46 D N 1.359 121.548 120.400 -0.353 0.000 2.104 46 D HA -0.033 4.604 4.640 -0.005 0.000 0.194 46 D C 1.230 177.302 176.300 -0.380 0.000 0.994 46 D CA 0.967 54.732 54.000 -0.392 0.000 0.830 46 D CB -0.328 40.326 40.800 -0.243 0.000 0.959 46 D HN 0.462 nan 8.370 nan 0.000 0.452 50 F N 0.844 120.734 119.950 -0.099 0.000 2.216 50 F HA -0.169 4.354 4.527 -0.006 0.000 0.300 50 F C 2.317 178.075 175.800 -0.070 0.000 1.085 50 F CA 1.743 59.693 58.000 -0.083 0.000 1.326 50 F CB -0.527 38.420 39.000 -0.088 0.000 1.027 50 F HN 0.077 nan 8.300 nan 0.000 0.497 51 F N 0.122 120.058 119.950 -0.023 0.000 2.113 51 F HA -0.144 4.379 4.527 -0.006 0.000 0.297 51 F C 2.240 177.966 175.800 -0.123 0.000 1.103 51 F CA 1.151 59.097 58.000 -0.091 0.000 1.248 51 F CB -0.735 38.173 39.000 -0.153 0.000 0.999 51 F HN -0.227 nan 8.300 nan 0.000 0.475 52 V N 0.661 120.459 119.914 -0.194 0.000 2.255 52 V HA -0.329 3.788 4.120 -0.005 0.000 0.247 52 V C 2.779 178.698 176.094 -0.291 0.000 1.051 52 V CA 1.978 64.104 62.300 -0.290 0.000 1.018 52 V CB -1.593 30.094 31.823 -0.227 0.000 0.641 52 V HN 0.475 nan 8.190 nan 0.000 0.445 53 A N -0.917 121.805 122.820 -0.164 0.000 1.908 53 A HA -0.298 4.019 4.320 -0.005 0.000 0.218 53 A C 2.252 179.747 177.584 -0.148 0.000 1.181 53 A CA 2.186 54.158 52.037 -0.108 0.000 0.627 53 A CB -0.555 18.450 19.000 0.009 0.000 0.818 53 A HN 0.623 nan 8.150 nan 0.000 0.445 54 E N -0.612 119.487 120.200 -0.168 0.000 2.051 54 E HA -0.085 4.262 4.350 -0.005 0.000 0.192 54 E C 0.662 177.098 176.600 -0.274 0.000 0.991 54 E CA 1.155 57.443 56.400 -0.188 0.000 0.799 54 E CB -0.121 29.475 29.700 -0.173 0.000 0.748 54 E HN 0.581 nan 8.360 nan 0.000 0.449 58 E N 1.233 121.415 120.200 -0.030 0.000 4.230 58 E HA 0.082 4.428 4.350 -0.005 0.000 0.216 58 E C -0.996 175.611 176.600 0.011 0.000 1.132 58 E CA -0.112 56.296 56.400 0.013 0.000 1.404 58 E CB 0.792 30.525 29.700 0.054 0.000 1.183 58 E HN 0.196 nan 8.360 nan 0.000 0.431 59 E N 1.862 122.061 120.200 -0.002 0.000 2.406 59 E HA 0.050 4.397 4.350 -0.005 0.000 0.258 59 E C -0.024 176.598 176.600 0.037 0.000 1.043 59 E CA 0.552 56.957 56.400 0.008 0.000 0.929 59 E CB 0.474 30.163 29.700 -0.019 0.000 0.969 59 E HN 0.162 nan 8.360 nan 0.000 0.462 60 T N 0.206 114.808 114.554 0.079 0.000 3.032 60 T HA 0.268 4.615 4.350 -0.005 0.000 0.312 60 T C 0.062 174.878 174.700 0.192 0.000 1.078 60 T CA -1.050 61.111 62.100 0.102 0.000 1.028 60 T CB 1.416 70.342 68.868 0.097 0.000 1.091 60 T HN 0.169 nan 8.240 nan 0.000 0.457 61 E N 1.208 121.505 120.200 0.162 0.000 2.463 61 E HA 0.180 4.527 4.350 -0.005 0.000 0.191 61 E C 0.484 177.299 176.600 0.359 0.000 1.083 61 E CA 0.044 56.596 56.400 0.253 0.000 0.872 61 E CB 0.247 30.004 29.700 0.094 0.000 0.966 61 E HN 0.619 nan 8.360 nan 0.000 0.491 62 S N 0.492 116.338 115.700 0.244 0.000 2.404 62 S HA 0.190 4.656 4.470 -0.005 0.000 0.309 62 S C 0.994 175.661 174.600 0.112 0.000 1.076 62 S CA -0.458 57.837 58.200 0.158 0.000 1.095 62 S CB 0.070 63.330 63.200 0.100 0.000 0.972 62 S HN 0.253 nan 8.310 nan 0.000 0.484 63 L N 3.513 124.766 121.223 0.051 0.000 2.127 63 L HA -0.105 4.232 4.340 -0.005 0.000 0.211 63 L C 1.990 178.831 176.870 -0.049 0.000 1.089 63 L CA 1.118 55.886 54.840 -0.119 0.000 0.757 63 L CB -0.310 41.652 42.059 -0.161 0.000 0.899 63 L HN 0.584 nan 8.230 nan 0.000 0.434 64 D N -0.036 120.366 120.400 0.005 0.000 2.144 64 D HA -0.176 4.461 4.640 -0.005 0.000 0.199 64 D C 2.052 178.368 176.300 0.026 0.000 0.984 64 D CA 1.213 55.222 54.000 0.014 0.000 0.834 64 D CB 0.056 40.869 40.800 0.023 0.000 0.955 64 D HN 0.461 nan 8.370 nan 0.000 0.465 65 E N 0.539 120.762 120.200 0.039 0.000 2.112 65 E HA -0.027 4.320 4.350 -0.005 0.000 0.190 65 E C 2.119 178.752 176.600 0.056 0.000 0.979 65 E CA 0.604 57.035 56.400 0.052 0.000 0.814 65 E CB 0.068 29.806 29.700 0.063 0.000 0.762 65 E HN 0.139 nan 8.360 nan 0.000 0.460 66 A N 1.280 124.119 122.820 0.033 0.000 1.902 66 A HA -0.171 4.146 4.320 -0.005 0.000 0.217 66 A C 2.158 179.767 177.584 0.042 0.000 1.181 66 A CA 1.023 53.067 52.037 0.012 0.000 0.623 66 A CB -0.514 18.429 19.000 -0.096 0.000 0.818 66 A HN 0.247 nan 8.150 nan 0.000 0.443 67 L N -0.282 120.960 121.223 0.032 0.000 2.083 67 L HA -0.048 4.289 4.340 -0.005 0.000 0.209 67 L C 2.585 179.525 176.870 0.117 0.000 1.083 67 L CA 2.097 56.992 54.840 0.092 0.000 0.752 67 L CB -0.714 41.373 42.059 0.047 0.000 0.899 67 L HN 0.336 nan 8.230 nan 0.000 0.433 68 A N -1.124 121.747 122.820 0.085 0.000 1.873 68 A HA -0.126 4.190 4.320 -0.005 0.000 0.215 68 A C 2.252 179.915 177.584 0.132 0.000 1.186 68 A CA 1.894 53.981 52.037 0.084 0.000 0.616 68 A CB -1.094 17.945 19.000 0.065 0.000 0.823 68 A HN 0.283 nan 8.150 nan 0.000 0.442 69 V N -1.179 118.830 119.914 0.159 0.000 2.332 69 V HA -0.282 3.835 4.120 -0.005 0.000 0.248 69 V C 2.388 178.686 176.094 0.340 0.000 1.055 69 V CA 2.205 64.650 62.300 0.241 0.000 1.038 69 V CB -1.015 30.904 31.823 0.159 0.000 0.651 69 V HN 0.702 nan 8.190 nan 0.000 0.450 70 Y N 1.415 121.776 120.300 0.101 0.000 2.145 70 Y HA -0.203 4.344 4.550 -0.006 0.000 0.286 70 Y C 2.691 178.701 175.900 0.184 0.000 1.145 70 Y CA 1.619 59.782 58.100 0.105 0.000 1.148 70 Y CB -0.466 38.007 38.460 0.021 0.000 0.981 70 Y HN 0.139 nan 8.280 nan 0.000 0.507 71 R N 0.259 120.779 120.500 0.034 0.000 2.083 71 R HA -0.198 4.139 4.340 -0.005 0.000 0.237 71 R C 2.410 178.759 176.300 0.081 0.000 1.137 71 R CA 1.798 57.869 56.100 -0.048 0.000 0.951 71 R CB -0.390 29.897 30.300 -0.022 0.000 0.851 71 R HN 0.306 nan 8.270 nan 0.000 0.434 72 K N 0.409 120.882 120.400 0.121 0.000 2.001 72 K HA -0.215 4.102 4.320 -0.005 0.000 0.214 72 K C 1.808 178.440 176.600 0.053 0.000 1.050 72 K CA 1.817 58.145 56.287 0.068 0.000 0.934 72 K CB -0.235 32.292 32.500 0.045 0.000 0.718 72 K HN 0.188 nan 8.250 nan 0.000 0.443 73 Y N -1.153 119.191 120.300 0.073 0.000 2.439 73 Y HA -0.157 4.389 4.550 -0.006 0.000 0.292 73 Y C 2.044 177.989 175.900 0.075 0.000 1.130 73 Y CA 0.981 59.124 58.100 0.071 0.000 1.254 73 Y CB -0.094 38.417 38.460 0.084 0.000 1.000 73 Y HN 0.245 nan 8.280 nan 0.000 0.554 74 Y N 0.807 121.152 120.300 0.075 0.000 2.395 74 Y HA -0.107 4.440 4.550 -0.005 0.000 0.293 74 Y C 1.750 177.739 175.900 0.149 0.000 1.123 74 Y CA 1.321 59.423 58.100 0.003 0.000 1.227 74 Y CB 0.006 38.278 38.460 -0.314 0.000 1.012 74 Y HN 0.110 nan 8.280 nan 0.000 0.552 75 E N -0.580 119.748 120.200 0.214 0.000 2.318 75 E HA -0.081 4.266 4.350 -0.005 0.000 0.193 75 E C 0.056 176.672 176.600 0.028 0.000 0.998 75 E CA 0.240 56.712 56.400 0.119 0.000 0.859 75 E CB 0.126 29.881 29.700 0.090 0.000 0.812 75 E HN 0.202 nan 8.360 nan 0.000 0.492 76 D N 1.253 121.665 120.400 0.020 0.000 2.317 76 D HA -0.052 4.585 4.640 -0.005 0.000 0.252 76 D C 0.784 177.087 176.300 0.006 0.000 1.174 76 D CA 0.143 54.135 54.000 -0.014 0.000 0.866 76 D CB 1.101 41.867 40.800 -0.057 0.000 1.127 76 D HN 0.049 nan 8.370 nan 0.000 0.467 77 E N 3.170 123.358 120.200 -0.021 0.000 2.118 77 E HA -0.263 4.083 4.350 -0.005 0.000 0.195 77 E C 1.196 177.805 176.600 0.015 0.000 0.992 77 E CA 1.078 57.466 56.400 -0.021 0.000 0.804 77 E CB 0.147 29.824 29.700 -0.038 0.000 0.741 77 E HN 0.661 nan 8.360 nan 0.000 0.458 78 E N -0.652 119.553 120.200 0.008 0.000 2.265 78 E HA -0.149 4.198 4.350 -0.005 0.000 0.196 78 E C 1.496 178.122 176.600 0.043 0.000 0.996 78 E CA 1.652 58.062 56.400 0.017 0.000 0.832 78 E CB 0.134 29.835 29.700 0.002 0.000 0.756 78 E HN 0.480 nan 8.360 nan 0.000 0.491 79 T N -3.864 110.728 114.554 0.063 0.000 2.955 79 T HA 0.012 4.358 4.350 -0.005 0.000 0.251 79 T C 1.421 176.177 174.700 0.094 0.000 1.002 79 T CA 0.315 62.479 62.100 0.106 0.000 0.970 79 T CB -0.309 68.676 68.868 0.194 0.000 1.091 79 T HN 0.185 nan 8.240 nan 0.000 0.495 80 H N 2.270 121.320 119.070 -0.033 0.000 2.314 80 H HA -0.180 4.373 4.556 -0.005 0.000 0.288 80 H C 2.138 177.409 175.328 -0.094 0.000 1.091 80 H CA 2.727 58.695 56.048 -0.133 0.000 1.155 80 H CB -0.316 29.318 29.762 -0.213 0.000 1.362 80 H HN 0.429 nan 8.280 nan 0.000 0.530 81 E N -0.657 119.551 120.200 0.014 0.000 2.110 81 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 81 E C 1.879 178.459 176.600 -0.034 0.000 0.988 81 E CA 1.136 57.523 56.400 -0.021 0.000 0.804 81 E CB -0.015 29.728 29.700 0.071 0.000 0.745 81 E HN 0.613 nan 8.360 nan 0.000 0.458 82 D N 0.515 120.914 120.400 -0.001 0.000 2.144 82 D HA -0.125 4.512 4.640 -0.005 0.000 0.200 82 D C 1.987 178.289 176.300 0.003 0.000 0.978 82 D CA 0.425 54.431 54.000 0.010 0.000 0.833 82 D CB -0.107 40.711 40.800 0.029 0.000 0.961 82 D HN 0.101 nan 8.370 nan 0.000 0.470 83 L N 0.683 121.904 121.223 -0.003 0.000 2.017 83 L HA -0.105 4.232 4.340 -0.005 0.000 0.208 83 L C 2.144 179.028 176.870 0.023 0.000 1.073 83 L CA 1.448 56.300 54.840 0.020 0.000 0.745 83 L CB -0.589 41.513 42.059 0.071 0.000 0.894 83 L HN -0.019 nan 8.230 nan 0.000 0.432 84 L N -0.531 120.665 121.223 -0.045 0.000 2.131 84 L HA -0.171 4.165 4.340 -0.005 0.000 0.210 84 L C 2.679 179.543 176.870 -0.009 0.000 1.092 84 L CA 1.051 55.874 54.840 -0.029 0.000 0.759 84 L CB -0.982 41.007 42.059 -0.118 0.000 0.903 84 L HN 0.415 nan 8.230 nan 0.000 0.435 85 A N -0.186 122.629 122.820 -0.008 0.000 1.877 85 A HA -0.144 4.173 4.320 -0.005 0.000 0.216 85 A C 2.327 179.923 177.584 0.020 0.000 1.186 85 A CA 1.764 53.805 52.037 0.006 0.000 0.620 85 A CB -0.815 18.192 19.000 0.011 0.000 0.822 85 A HN 0.176 nan 8.150 nan 0.000 0.443 86 V N 0.707 120.647 119.914 0.043 0.000 2.407 86 V HA -0.231 3.885 4.120 -0.005 0.000 0.248 86 V C 2.431 178.613 176.094 0.147 0.000 1.055 86 V CA 1.653 64.012 62.300 0.099 0.000 1.049 86 V CB -0.703 31.178 31.823 0.098 0.000 0.662 86 V HN 0.500 nan 8.190 nan 0.000 0.455 87 I N 0.090 120.721 120.570 0.102 0.000 2.142 87 I HA -0.192 3.975 4.170 -0.005 0.000 0.240 87 I C 2.574 178.578 176.117 -0.188 0.000 1.078 87 I CA 1.888 63.179 61.300 -0.016 0.000 1.343 87 I CB -1.891 36.078 38.000 -0.052 0.000 1.046 87 I HN 0.282 nan 8.210 nan 0.000 0.405 88 T N 1.008 115.497 114.554 -0.107 0.000 2.720 88 T HA -0.166 4.180 4.350 -0.005 0.000 0.268 88 T C 1.520 176.167 174.700 -0.089 0.000 1.037 88 T CA 1.597 63.638 62.100 -0.098 0.000 1.144 88 T CB -0.218 68.635 68.868 -0.025 0.000 0.864 88 T HN 0.283 nan 8.240 nan 0.000 0.444 89 D N 0.560 120.925 120.400 -0.058 0.000 2.144 89 D HA -0.015 4.622 4.640 -0.005 0.000 0.199 89 D C 1.383 177.624 176.300 -0.098 0.000 0.984 89 D CA 0.822 54.795 54.000 -0.045 0.000 0.834 89 D CB -0.270 40.525 40.800 -0.007 0.000 0.955 89 D HN 0.425 nan 8.370 nan 0.000 0.465 93 Y N -0.894 119.426 120.300 0.034 0.000 2.592 93 Y HA 0.890 5.437 4.550 -0.005 0.000 0.334 93 Y C -1.231 174.627 175.900 -0.070 0.000 1.136 93 Y CA -1.318 56.763 58.100 -0.031 0.000 1.042 93 Y CB 0.511 38.849 38.460 -0.204 0.000 1.325 93 Y HN 0.112 nan 8.280 nan 0.000 0.457 94 A N 3.015 125.932 122.820 0.162 0.000 2.455 94 A HA 0.827 5.143 4.320 -0.005 0.000 0.300 94 A C -1.768 175.895 177.584 0.132 0.000 1.040 94 A CA -0.773 51.320 52.037 0.093 0.000 0.697 94 A CB 1.058 20.093 19.000 0.059 0.000 1.265 94 A HN 0.758 nan 8.150 nan 0.000 0.407 95 I N 2.872 123.522 120.570 0.133 0.000 2.474 95 I HA 0.305 4.472 4.170 -0.005 0.000 0.294 95 I C -0.069 176.133 176.117 0.142 0.000 1.005 95 I CA -0.827 60.540 61.300 0.112 0.000 1.113 95 I CB 1.491 39.550 38.000 0.097 0.000 1.289 95 I HN 0.639 nan 8.210 nan 0.000 0.436 96 H N 5.919 125.068 119.070 0.132 0.000 3.038 96 H HA -0.010 4.543 4.556 -0.006 0.000 0.338 96 H C -1.623 173.673 175.328 -0.053 0.000 1.041 96 H CA -0.697 55.341 56.048 -0.016 0.000 1.394 96 H CB 0.635 30.388 29.762 -0.015 0.000 1.357 96 H HN 0.350 nan 8.280 nan 0.000 0.600 97 P HA -0.161 nan 4.420 nan 0.000 0.215 97 P C 0.922 178.217 177.300 -0.008 0.000 1.157 97 P CA 1.359 64.399 63.100 -0.100 0.000 0.874 97 P CB 0.307 31.736 31.700 -0.452 0.000 0.790 98 D N -1.234 119.138 120.400 -0.046 0.000 2.350 98 D HA -0.050 4.587 4.640 -0.005 0.000 0.216 98 D C 1.474 177.787 176.300 0.021 0.000 0.968 98 D CA 0.849 54.836 54.000 -0.022 0.000 0.894 98 D CB -0.239 40.527 40.800 -0.056 0.000 0.909 98 D HN 0.280 nan 8.370 nan 0.000 0.520 99 L N 0.663 121.932 121.223 0.077 0.000 2.640 99 L HA 0.099 4.435 4.340 -0.005 0.000 0.230 99 L C 0.810 177.790 176.870 0.183 0.000 1.123 99 L CA -0.093 54.813 54.840 0.110 0.000 0.900 99 L CB -0.094 42.051 42.059 0.143 0.000 1.146 99 L HN -0.064 nan 8.230 nan 0.000 0.484 100 T N -3.454 111.184 114.554 0.140 0.000 2.926 100 T HA -0.007 4.340 4.350 -0.005 0.000 0.307 100 T C 0.934 175.738 174.700 0.172 0.000 1.059 100 T CA -0.360 61.816 62.100 0.125 0.000 1.122 100 T CB 0.993 69.900 68.868 0.066 0.000 0.972 100 T HN 0.064 nan 8.240 nan 0.000 0.545 101 F N 2.125 122.112 119.950 0.063 0.000 2.154 101 F HA -0.118 4.405 4.527 -0.007 0.000 0.301 101 F C 2.515 178.328 175.800 0.021 0.000 1.087 101 F CA 2.077 60.136 58.000 0.100 0.000 1.274 101 F CB -0.837 38.193 39.000 0.051 0.000 1.009 101 F HN 0.724 nan 8.300 nan 0.000 0.485 102 T N 0.094 114.722 114.554 0.123 0.000 2.746 102 T HA -0.156 4.191 4.350 -0.005 0.000 0.267 102 T C 2.206 176.885 174.700 -0.034 0.000 1.039 102 T CA 1.328 63.447 62.100 0.031 0.000 1.142 102 T CB -0.738 68.138 68.868 0.013 0.000 0.866 102 T HN 0.358 nan 8.240 nan 0.000 0.444 103 A N 1.139 123.953 122.820 -0.011 0.000 1.930 103 A HA 0.077 4.394 4.320 -0.005 0.000 0.217 103 A C 2.288 179.851 177.584 -0.035 0.000 1.175 103 A CA 1.028 53.056 52.037 -0.014 0.000 0.627 103 A CB -0.754 18.251 19.000 0.009 0.000 0.815 103 A HN 0.467 nan 8.150 nan 0.000 0.443 104 L N -0.607 120.579 121.223 -0.061 0.000 2.093 104 L HA -0.128 4.208 4.340 -0.005 0.000 0.208 104 L C 2.432 179.196 176.870 -0.177 0.000 1.085 104 L CA 0.824 55.639 54.840 -0.042 0.000 0.755 104 L CB -0.517 41.519 42.059 -0.038 0.000 0.904 104 L HN 0.228 nan 8.230 nan 0.000 0.435 105 V N -0.030 119.687 119.914 -0.328 0.000 2.515 105 V HA -0.233 3.884 4.120 -0.005 0.000 0.250 105 V C 2.314 178.313 176.094 -0.158 0.000 1.058 105 V CA 1.597 63.701 62.300 -0.327 0.000 1.064 105 V CB -0.410 31.226 31.823 -0.313 0.000 0.675 105 V HN 0.476 nan 8.190 nan 0.000 0.461 106 E N -0.463 119.680 120.200 -0.095 0.000 2.106 106 E HA -0.164 4.183 4.350 -0.005 0.000 0.192 106 E C 2.481 179.064 176.600 -0.028 0.000 0.984 106 E CA 0.657 57.029 56.400 -0.048 0.000 0.806 106 E CB -0.123 29.561 29.700 -0.028 0.000 0.750 106 E HN 0.414 nan 8.360 nan 0.000 0.458 107 R N 0.673 121.168 120.500 -0.007 0.000 2.073 107 R HA -0.092 4.245 4.340 -0.005 0.000 0.234 107 R C 2.471 178.804 176.300 0.055 0.000 1.134 107 R CA 0.755 56.882 56.100 0.044 0.000 0.952 107 R CB -1.071 29.300 30.300 0.119 0.000 0.850 107 R HN 0.121 nan 8.270 nan 0.000 0.433 108 V N 2.570 122.488 119.914 0.007 0.000 2.282 108 V HA -0.278 3.839 4.120 -0.005 0.000 0.249 108 V C 1.881 177.952 176.094 -0.039 0.000 1.057 108 V CA 2.024 64.294 62.300 -0.051 0.000 1.032 108 V CB -0.551 31.117 31.823 -0.260 0.000 0.645 108 V HN 0.323 nan 8.190 nan 0.000 0.447 109 N N -0.080 118.589 118.700 -0.052 0.000 2.381 109 N HA -0.114 4.623 4.740 -0.005 0.000 0.182 109 N C 1.318 176.818 175.510 -0.017 0.000 1.025 109 N CA 1.095 54.124 53.050 -0.036 0.000 0.888 109 N CB -0.280 38.184 38.487 -0.037 0.000 0.965 109 N HN 0.512 nan 8.380 nan 0.000 0.438 110 D N -0.291 120.105 120.400 -0.008 0.000 2.348 110 D HA 0.094 4.731 4.640 -0.005 0.000 0.211 110 D C 1.018 177.319 176.300 0.003 0.000 0.998 110 D CA 0.389 54.388 54.000 -0.003 0.000 0.873 110 D CB 0.092 40.891 40.800 -0.002 0.000 0.925 110 D HN 0.287 nan 8.370 nan 0.000 0.524 111 G N 1.018 109.825 108.800 0.012 0.000 2.160 111 G HA2 -0.272 3.684 3.960 -0.005 0.000 0.244 111 G HA3 -0.272 3.684 3.960 -0.005 0.000 0.244 111 G C 0.744 175.658 174.900 0.023 0.000 1.022 111 G CA 0.766 45.877 45.100 0.018 0.000 0.741 111 G HN 0.386 nan 8.290 nan 0.000 0.508 112 S N -1.356 114.366 115.700 0.037 0.000 2.780 112 S HA 0.479 4.945 4.470 -0.005 0.000 0.248 112 S C 0.457 175.069 174.600 0.019 0.000 1.036 112 S CA -0.065 58.144 58.200 0.014 0.000 1.061 112 S CB 0.312 63.508 63.200 -0.005 0.000 1.037 112 S HN 1.230 nan 8.310 nan 0.000 0.584 113 F N 4.227 124.136 119.950 -0.068 0.000 2.608 113 F HA 0.285 4.810 4.527 -0.004 0.000 0.380 113 F C 0.195 175.951 175.800 -0.073 0.000 1.083 113 F CA 0.315 58.264 58.000 -0.085 0.000 1.266 113 F CB 0.444 39.383 39.000 -0.103 0.000 1.076 113 F HN 0.170 nan 8.300 nan 0.000 0.574 114 Q N 7.161 126.315 119.800 -1.077 0.000 2.325 114 Q HA 0.172 4.508 4.340 -0.005 0.000 0.270 114 Q C 0.606 175.893 176.000 -1.189 0.000 1.020 114 Q CA -0.763 54.547 55.803 -0.821 0.000 0.785 114 Q CB 2.036 30.525 28.738 -0.414 0.000 1.259 114 Q HN 0.776 nan 8.270 nan 0.000 0.452 115 L N 2.221 122.954 121.223 -0.817 0.000 2.081 115 L HA -0.222 4.115 4.340 -0.005 0.000 0.212 115 L C 1.979 178.648 176.870 -0.335 0.000 1.080 115 L CA 1.940 56.487 54.840 -0.488 0.000 0.754 115 L CB -0.105 41.857 42.059 -0.162 0.000 0.893 115 L HN 0.631 nan 8.230 nan 0.000 0.433 116 E N -0.386 119.698 120.200 -0.193 0.000 2.204 116 E HA -0.201 4.146 4.350 -0.005 0.000 0.195 116 E C 1.739 178.224 176.600 -0.191 0.000 0.990 116 E CA 0.956 57.300 56.400 -0.093 0.000 0.821 116 E CB -0.119 29.560 29.700 -0.036 0.000 0.750 116 E HN 0.575 nan 8.360 nan 0.000 0.477 117 D N 0.070 120.299 120.400 -0.285 0.000 2.149 117 D HA -0.134 4.503 4.640 -0.005 0.000 0.201 117 D C 2.032 178.171 176.300 -0.269 0.000 0.972 117 D CA 0.356 54.214 54.000 -0.238 0.000 0.835 117 D CB -0.086 40.575 40.800 -0.233 0.000 0.966 117 D HN 0.155 nan 8.370 nan 0.000 0.476 118 L N 1.120 122.138 121.223 -0.342 0.000 2.056 118 L HA -0.017 4.320 4.340 -0.005 0.000 0.207 118 L C 2.159 178.451 176.870 -0.963 0.000 1.078 118 L CA 1.485 55.973 54.840 -0.587 0.000 0.749 118 L CB -0.690 41.091 42.059 -0.462 0.000 0.901 118 L HN -0.069 nan 8.230 nan 0.000 0.433 119 A N -0.935 121.514 122.820 -0.618 0.000 1.883 119 A HA -0.286 4.030 4.320 -0.005 0.000 0.217 119 A C 2.277 179.706 177.584 -0.257 0.000 1.186 119 A CA 1.805 53.590 52.037 -0.419 0.000 0.624 119 A CB -0.767 18.153 19.000 -0.135 0.000 0.822 119 A HN 0.554 nan 8.150 nan 0.000 0.444 120 Q N 0.014 119.698 119.800 -0.193 0.000 2.124 120 Q HA -0.051 4.286 4.340 -0.005 0.000 0.202 120 Q C 1.936 177.895 176.000 -0.067 0.000 0.977 120 Q CA 2.139 57.895 55.803 -0.079 0.000 0.850 120 Q CB -1.097 27.603 28.738 -0.062 0.000 0.901 120 Q HN 0.514 nan 8.270 nan 0.000 0.429 121 G N -0.602 108.081 108.800 -0.195 0.000 2.446 121 G HA2 -0.242 3.714 3.960 -0.005 0.000 0.217 121 G HA3 -0.242 3.714 3.960 -0.005 0.000 0.217 121 G C 1.031 175.883 174.900 -0.079 0.000 1.168 121 G CA 0.862 45.895 45.100 -0.112 0.000 0.771 121 G HN 0.367 nan 8.290 nan 0.000 0.551 122 F N 1.181 120.837 119.950 -0.490 0.000 2.095 122 F HA 0.001 4.524 4.527 -0.006 0.000 0.298 122 F C 2.844 178.574 175.800 -0.117 0.000 1.104 122 F CA 0.982 58.592 58.000 -0.650 0.000 1.232 122 F CB -0.852 37.714 39.000 -0.723 0.000 0.987 122 F HN 0.064 nan 8.300 nan 0.000 0.475 123 R N 0.078 120.675 120.500 0.163 0.000 2.096 123 R HA -0.174 4.162 4.340 -0.005 0.000 0.235 123 R C 1.812 178.218 176.300 0.176 0.000 1.127 123 R CA 1.580 57.786 56.100 0.177 0.000 0.968 123 R CB -0.608 29.770 30.300 0.130 0.000 0.861 123 R HN 0.206 nan 8.270 nan 0.000 0.440 124 D N 0.429 120.925 120.400 0.161 0.000 2.104 124 D HA -0.157 4.480 4.640 -0.005 0.000 0.194 124 D C 1.806 178.197 176.300 0.153 0.000 0.994 124 D CA 1.039 55.138 54.000 0.165 0.000 0.830 124 D CB -0.029 40.877 40.800 0.177 0.000 0.959 124 D HN 0.061 nan 8.370 nan 0.000 0.452 125 I N 0.945 121.609 120.570 0.156 0.000 2.133 125 I HA -0.169 3.998 4.170 -0.005 0.000 0.238 125 I C 2.152 178.385 176.117 0.194 0.000 1.074 125 I CA 1.172 62.513 61.300 0.069 0.000 1.342 125 I CB -1.177 36.885 38.000 0.104 0.000 1.053 125 I HN 0.143 nan 8.210 nan 0.000 0.404 126 E N 0.581 120.968 120.200 0.312 0.000 2.130 126 E HA -0.267 4.080 4.350 -0.005 0.000 0.196 126 E C 1.957 178.707 176.600 0.250 0.000 0.998 126 E CA 1.247 57.835 56.400 0.314 0.000 0.806 126 E CB -0.183 29.701 29.700 0.306 0.000 0.738 126 E HN 0.620 nan 8.360 nan 0.000 0.459 127 Q N -0.197 119.730 119.800 0.211 0.000 2.425 127 Q HA 0.082 4.418 4.340 -0.005 0.000 0.204 127 Q C 1.868 177.978 176.000 0.183 0.000 0.933 127 Q CA 0.127 56.036 55.803 0.177 0.000 0.939 127 Q CB 0.528 29.357 28.738 0.152 0.000 1.044 127 Q HN 0.059 nan 8.270 nan 0.000 0.513 128 S N 0.644 116.477 115.700 0.220 0.000 2.402 128 S HA -0.058 4.409 4.470 -0.005 0.000 0.229 128 S C 0.442 175.199 174.600 0.262 0.000 1.021 128 S CA 0.827 59.169 58.200 0.236 0.000 0.974 128 S CB 0.147 63.505 63.200 0.265 0.000 0.800 128 S HN 0.408 nan 8.310 nan 0.000 0.484 129 D N -0.761 119.820 120.400 0.301 0.000 2.720 129 D HA 0.007 4.643 4.640 -0.005 0.000 0.239 129 D C 0.035 176.420 176.300 0.142 0.000 1.218 129 D CA -0.229 53.894 54.000 0.204 0.000 0.748 129 D CB 0.984 41.909 40.800 0.208 0.000 1.387 129 D HN 0.112 nan 8.370 nan 0.000 0.438 130 E N 1.828 122.069 120.200 0.068 0.000 2.331 130 E HA -0.182 4.165 4.350 -0.005 0.000 0.199 130 E C 1.767 178.353 176.600 -0.024 0.000 1.008 130 E CA 0.958 57.384 56.400 0.043 0.000 0.843 130 E CB -0.078 29.644 29.700 0.037 0.000 0.761 130 E HN 0.309 nan 8.360 nan 0.000 0.507 131 L N -0.036 121.107 121.223 -0.134 0.000 2.131 131 L HA -0.125 4.212 4.340 -0.005 0.000 0.210 131 L C 1.093 177.727 176.870 -0.394 0.000 1.092 131 L CA 1.564 56.194 54.840 -0.350 0.000 0.759 131 L CB -0.190 41.503 42.059 -0.611 0.000 0.903 131 L HN 0.176 nan 8.230 nan 0.000 0.435 132 Y N -0.223 120.105 120.300 0.046 0.000 2.467 132 Y HA 0.232 4.779 4.550 -0.005 0.000 0.250 132 Y C 0.696 176.625 175.900 0.048 0.000 1.155 132 Y CA -0.802 57.328 58.100 0.050 0.000 1.249 132 Y CB -0.555 37.974 38.460 0.114 0.000 1.146 132 Y HN 0.305 nan 8.280 nan 0.000 0.524 133 E N 0.681 120.975 120.200 0.156 0.000 2.417 133 E HA -0.023 4.324 4.350 -0.005 0.000 0.261 133 E C -0.107 176.544 176.600 0.086 0.000 1.000 133 E CA 0.277 56.755 56.400 0.131 0.000 0.919 133 E CB 0.169 29.931 29.700 0.103 0.000 0.955 133 E HN 0.247 nan 8.360 nan 0.000 0.455 134 N N 1.653 120.414 118.700 0.102 0.000 2.936 134 N HA -0.225 4.512 4.740 -0.005 0.000 0.236 134 N C 0.618 176.120 175.510 -0.014 0.000 0.930 134 N CA 1.156 54.244 53.050 0.063 0.000 0.966 134 N CB -1.398 37.119 38.487 0.051 0.000 1.090 134 N HN 0.652 nan 8.380 nan 0.000 0.592 135 L N -1.029 120.146 121.223 -0.079 0.000 2.081 135 L HA -0.133 4.203 4.340 -0.005 0.000 0.212 135 L C 1.301 177.861 176.870 -0.517 0.000 1.080 135 L CA 1.634 56.263 54.840 -0.351 0.000 0.754 135 L CB -0.306 41.466 42.059 -0.480 0.000 0.893 135 L HN 0.139 nan 8.230 nan 0.000 0.433 136 F N -0.331 119.547 119.950 -0.119 0.000 2.732 136 F HA -0.004 4.519 4.527 -0.006 0.000 0.303 136 F C 2.153 177.863 175.800 -0.149 0.000 1.110 136 F CA -0.015 57.829 58.000 -0.260 0.000 1.355 136 F CB -0.432 38.246 39.000 -0.537 0.000 1.081 136 F HN 0.193 nan 8.300 nan 0.000 0.565 137 E N 0.142 120.364 120.200 0.037 0.000 2.219 137 E HA -0.234 4.112 4.350 -0.005 0.000 0.198 137 E C 0.706 177.305 176.600 -0.002 0.000 0.998 137 E CA 1.768 58.192 56.400 0.040 0.000 0.818 137 E CB -0.416 29.301 29.700 0.028 0.000 0.741 137 E HN 0.354 nan 8.360 nan 0.000 0.477 138 D N 0.765 121.128 120.400 -0.061 0.000 2.363 138 D HA 0.076 4.713 4.640 -0.005 0.000 0.226 138 D C 0.465 176.674 176.300 -0.152 0.000 1.020 138 D CA 0.491 54.431 54.000 -0.101 0.000 0.892 138 D CB 0.164 40.882 40.800 -0.137 0.000 0.900 138 D HN 0.327 nan 8.370 nan 0.000 0.531 139 I N 1.345 121.854 120.570 -0.102 0.000 2.315 139 I HA 0.096 4.263 4.170 -0.005 0.000 0.291 139 I C -0.117 176.004 176.117 0.007 0.000 1.006 139 I CA -0.618 60.603 61.300 -0.131 0.000 1.265 139 I CB 1.324 39.340 38.000 0.027 0.000 1.387 139 I HN -0.322 nan 8.210 nan 0.000 0.475 140 D N 7.015 127.409 120.400 -0.010 0.000 2.461 140 D HA 0.287 4.924 4.640 -0.005 0.000 0.240 140 D C 0.514 176.954 176.300 0.233 0.000 1.094 140 D CA -0.381 53.694 54.000 0.125 0.000 0.868 140 D CB 1.149 42.020 40.800 0.118 0.000 1.062 140 D HN 0.418 nan 8.370 nan 0.000 0.530 141 L N 2.812 124.058 121.223 0.039 0.000 2.551 141 L HA -0.009 4.328 4.340 -0.005 0.000 0.228 141 L C 0.506 177.144 176.870 -0.388 0.000 1.153 141 L CA 0.559 55.291 54.840 -0.180 0.000 0.851 141 L CB -0.214 41.578 42.059 -0.445 0.000 0.959 141 L HN 0.486 nan 8.230 nan 0.000 0.451 142 Y N -1.422 118.956 120.300 0.130 0.000 2.612 142 Y HA 0.175 4.722 4.550 -0.005 0.000 0.250 142 Y C 1.428 177.379 175.900 0.085 0.000 1.175 142 Y CA -1.034 57.114 58.100 0.081 0.000 1.205 142 Y CB -0.121 38.371 38.460 0.053 0.000 1.201 142 Y HN -0.002 nan 8.280 nan 0.000 0.532 143 S N 0.401 116.228 115.700 0.212 0.000 2.562 143 S HA 0.059 4.526 4.470 -0.005 0.000 0.281 143 S C 1.278 175.958 174.600 0.133 0.000 1.333 143 S CA -0.639 57.667 58.200 0.178 0.000 1.052 143 S CB 1.084 64.409 63.200 0.209 0.000 0.884 143 S HN 0.154 nan 8.310 nan 0.000 0.506 144 K N 2.975 123.440 120.400 0.107 0.000 2.281 144 K HA -0.067 4.250 4.320 -0.005 0.000 0.203 144 K C 1.689 178.329 176.600 0.066 0.000 1.046 144 K CA 1.286 57.620 56.287 0.078 0.000 0.938 144 K CB -0.369 32.170 32.500 0.064 0.000 0.737 144 K HN 0.720 nan 8.250 nan 0.000 0.458 145 K N 0.493 120.943 120.400 0.083 0.000 2.209 145 K HA -0.034 4.283 4.320 -0.005 0.000 0.204 145 K C 1.956 178.575 176.600 0.032 0.000 1.048 145 K CA 0.722 57.054 56.287 0.074 0.000 0.940 145 K CB -0.064 32.509 32.500 0.121 0.000 0.729 145 K HN 0.084 nan 8.250 nan 0.000 0.451 146 L N -0.349 120.880 121.223 0.010 0.000 2.395 146 L HA 0.050 4.387 4.340 -0.005 0.000 0.218 146 L C 0.881 177.735 176.870 -0.027 0.000 1.130 146 L CA 0.056 54.859 54.840 -0.062 0.000 0.826 146 L CB 0.069 42.066 42.059 -0.103 0.000 0.941 146 L HN 0.255 nan 8.230 nan 0.000 0.451 147 G N -2.441 106.365 108.800 0.009 0.000 2.352 147 G HA2 0.275 4.231 3.960 -0.005 0.000 0.305 147 G HA3 0.275 4.231 3.960 -0.005 0.000 0.305 147 G C -0.022 174.896 174.900 0.031 0.000 1.537 147 G CA -0.309 44.799 45.100 0.014 0.000 0.959 147 G HN -0.146 nan 8.290 nan 0.000 0.668 148 A N -0.516 122.319 122.820 0.025 0.000 1.898 148 A HA 0.468 4.785 4.320 -0.005 0.000 0.214 148 A C 1.786 179.388 177.584 0.031 0.000 1.183 148 A CA 2.542 54.596 52.037 0.028 0.000 0.622 148 A CB -0.619 18.393 19.000 0.020 0.000 0.824 148 A HN 2.210 nan 8.150 nan 0.000 0.444 149 T N -4.737 109.833 114.554 0.026 0.000 2.944 149 T HA 0.523 4.869 4.350 -0.005 0.000 0.284 149 T C -2.172 172.552 174.700 0.040 0.000 1.010 149 T CA -1.749 60.367 62.100 0.026 0.000 1.025 149 T CB 1.640 70.518 68.868 0.016 0.000 1.079 149 T HN -0.095 nan 8.240 nan 0.000 0.516 150 P HA -0.064 nan 4.420 nan 0.000 0.216 150 P C 1.499 178.828 177.300 0.049 0.000 1.153 150 P CA 1.088 64.226 63.100 0.062 0.000 0.848 150 P CB 0.001 31.724 31.700 0.038 0.000 0.787 151 Q N -0.437 119.380 119.800 0.029 0.000 2.181 151 Q HA -0.195 4.141 4.340 -0.005 0.000 0.205 151 Q C 2.118 178.132 176.000 0.024 0.000 0.980 151 Q CA 1.493 57.310 55.803 0.024 0.000 0.862 151 Q CB -0.539 28.206 28.738 0.012 0.000 0.905 151 Q HN 0.100 nan 8.270 nan 0.000 0.429 152 K N 0.668 121.080 120.400 0.021 0.000 2.076 152 K HA -0.082 4.235 4.320 -0.005 0.000 0.204 152 K C 1.878 178.484 176.600 0.010 0.000 1.051 152 K CA 1.315 57.608 56.287 0.011 0.000 0.949 152 K CB 0.072 32.577 32.500 0.009 0.000 0.726 152 K HN 0.178 nan 8.250 nan 0.000 0.443 153 Q N 0.098 119.915 119.800 0.029 0.000 2.079 153 Q HA -0.120 4.216 4.340 -0.005 0.000 0.200 153 Q C 1.908 177.925 176.000 0.027 0.000 0.974 153 Q CA 1.531 57.349 55.803 0.025 0.000 0.840 153 Q CB -0.240 28.542 28.738 0.075 0.000 0.898 153 Q HN 0.376 nan 8.270 nan 0.000 0.430 154 N N 0.723 119.461 118.700 0.063 0.000 2.106 154 N HA -0.238 4.499 4.740 -0.005 0.000 0.188 154 N C 1.795 177.362 175.510 0.096 0.000 1.029 154 N CA 1.504 54.628 53.050 0.122 0.000 0.848 154 N CB -0.015 38.539 38.487 0.112 0.000 1.007 154 N HN 0.307 nan 8.380 nan 0.000 0.423 155 Q N -0.117 119.707 119.800 0.041 0.000 2.096 155 Q HA -0.115 4.222 4.340 -0.005 0.000 0.204 155 Q C 1.517 177.494 176.000 -0.038 0.000 0.982 155 Q CA 1.979 57.783 55.803 0.002 0.000 0.850 155 Q CB -0.063 28.671 28.738 -0.006 0.000 0.901 155 Q HN 0.358 nan 8.270 nan 0.000 0.422 156 T N 0.226 114.751 114.554 -0.048 0.000 2.701 156 T HA -0.096 4.250 4.350 -0.005 0.000 0.263 156 T C 1.891 176.521 174.700 -0.116 0.000 1.040 156 T CA 1.424 63.470 62.100 -0.090 0.000 1.147 156 T CB -0.262 68.540 68.868 -0.109 0.000 0.865 156 T HN 0.123 nan 8.240 nan 0.000 0.426 157 V N 1.819 121.673 119.914 -0.101 0.000 2.407 157 V HA -0.168 3.948 4.120 -0.005 0.000 0.248 157 V C 2.873 178.862 176.094 -0.175 0.000 1.055 157 V CA 1.626 63.861 62.300 -0.109 0.000 1.049 157 V CB -1.220 30.587 31.823 -0.027 0.000 0.662 157 V HN 0.529 nan 8.190 nan 0.000 0.455 158 A N 0.118 122.817 122.820 -0.203 0.000 1.902 158 A HA -0.120 4.196 4.320 -0.005 0.000 0.217 158 A C 2.434 179.885 177.584 -0.221 0.000 1.181 158 A CA 2.023 53.857 52.037 -0.338 0.000 0.623 158 A CB -0.778 18.084 19.000 -0.231 0.000 0.818 158 A HN 0.578 nan 8.150 nan 0.000 0.443 159 A N -0.506 122.229 122.820 -0.141 0.000 1.972 159 A HA 0.207 4.524 4.320 -0.005 0.000 0.219 159 A C 1.392 178.920 177.584 -0.093 0.000 1.169 159 A CA 1.263 53.236 52.037 -0.107 0.000 0.635 159 A CB -0.839 18.105 19.000 -0.093 0.000 0.810 159 A HN 0.324 nan 8.150 nan 0.000 0.446 163 E N 1.579 121.787 120.200 0.013 0.000 2.072 163 E HA -0.102 4.245 4.350 -0.005 0.000 0.191 163 E C 1.883 178.521 176.600 0.062 0.000 0.985 163 E CA 1.027 57.439 56.400 0.020 0.000 0.801 163 E CB 0.055 29.750 29.700 -0.008 0.000 0.750 163 E HN 0.081 nan 8.360 nan 0.000 0.452 164 L N 0.985 122.274 121.223 0.110 0.000 2.056 164 L HA -0.058 4.278 4.340 -0.005 0.000 0.207 164 L C 2.309 179.283 176.870 0.174 0.000 1.078 164 L CA 1.666 56.591 54.840 0.143 0.000 0.749 164 L CB -1.141 41.043 42.059 0.209 0.000 0.901 164 L HN 0.047 nan 8.230 nan 0.000 0.433 165 A N -1.125 121.859 122.820 0.272 0.000 1.958 165 A HA -0.224 4.093 4.320 -0.005 0.000 0.221 165 A C 2.324 179.997 177.584 0.148 0.000 1.178 165 A CA 2.198 54.401 52.037 0.276 0.000 0.642 165 A CB -1.034 18.073 19.000 0.178 0.000 0.816 165 A HN 0.277 nan 8.150 nan 0.000 0.453 166 V N 0.288 120.263 119.914 0.101 0.000 2.427 166 V HA -0.101 4.016 4.120 -0.005 0.000 0.248 166 V C 1.254 177.397 176.094 0.082 0.000 1.051 166 V CA 0.820 63.166 62.300 0.077 0.000 1.048 166 V CB -0.914 30.941 31.823 0.052 0.000 0.666 166 V HN 0.479 nan 8.190 nan 0.000 0.456 167 L N 1.248 122.521 121.223 0.082 0.000 2.453 167 L HA 0.216 4.552 4.340 -0.005 0.000 0.272 167 L C -0.048 176.881 176.870 0.097 0.000 1.182 167 L CA -0.011 54.878 54.840 0.082 0.000 0.858 167 L CB -0.065 42.040 42.059 0.078 0.000 1.120 167 L HN 0.131 nan 8.230 nan 0.000 0.474 168 D N 1.764 122.230 120.400 0.109 0.000 2.313 168 D HA 0.306 4.942 4.640 -0.005 0.000 0.239 168 D C 0.514 176.897 176.300 0.137 0.000 1.142 168 D CA -0.415 53.670 54.000 0.142 0.000 0.847 168 D CB 1.591 42.480 40.800 0.148 0.000 1.082 168 D HN 0.315 nan 8.370 nan 0.000 0.480 169 V N 1.443 121.448 119.914 0.151 0.000 3.572 169 V HA 0.649 4.766 4.120 -0.005 0.000 0.260 169 V C 0.539 176.763 176.094 0.217 0.000 1.324 169 V CA 0.435 62.831 62.300 0.160 0.000 1.068 169 V CB -0.211 31.699 31.823 0.144 0.000 0.837 169 V HN 0.484 nan 8.190 nan 0.000 0.450 170 A N -0.685 122.270 122.820 0.225 0.000 2.423 170 A HA 0.794 5.111 4.320 -0.005 0.000 0.304 170 A C 1.021 178.657 177.584 0.086 0.000 1.104 170 A CA 0.238 52.397 52.037 0.203 0.000 0.757 170 A CB 1.219 20.301 19.000 0.138 0.000 1.313 170 A HN 1.666 nan 8.150 nan 0.000 0.423 171 G N -0.198 108.531 108.800 -0.119 0.000 2.454 171 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.225 171 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.225 171 G C 0.637 175.172 174.900 -0.608 0.000 1.138 171 G CA 1.341 46.108 45.100 -0.556 0.000 0.667 171 G HN 1.128 nan 8.290 nan 0.000 0.512 172 H N -0.639 118.371 119.070 -0.099 0.000 3.583 172 H HA 0.530 5.083 4.556 -0.005 0.000 0.251 172 H C 2.523 177.845 175.328 -0.010 0.000 1.060 172 H CA 0.862 56.874 56.048 -0.060 0.000 1.159 172 H CB 0.301 30.024 29.762 -0.065 0.000 1.496 172 H HN 0.541 nan 8.280 nan 0.000 0.540 173 A N 1.373 124.267 122.820 0.123 0.000 1.940 173 A HA 0.098 4.415 4.320 -0.005 0.000 0.219 173 A C 1.933 179.554 177.584 0.062 0.000 1.176 173 A CA 1.608 53.702 52.037 0.094 0.000 0.631 173 A CB -1.072 17.985 19.000 0.095 0.000 0.814 173 A HN 0.588 nan 8.150 nan 0.000 0.446 174 G N -0.410 108.421 108.800 0.051 0.000 2.582 174 G HA2 -0.278 3.678 3.960 -0.005 0.000 0.288 174 G HA3 -0.278 3.678 3.960 -0.005 0.000 0.288 174 G C -0.240 174.662 174.900 0.004 0.000 1.247 174 G CA 0.302 45.419 45.100 0.027 0.000 0.972 174 G HN 0.523 nan 8.290 nan 0.000 0.557 178 G N 1.052 109.667 108.800 -0.309 0.000 2.491 178 G HA2 -0.272 3.684 3.960 -0.005 0.000 0.218 178 G HA3 -0.272 3.684 3.960 -0.005 0.000 0.218 178 G C 0.958 175.666 174.900 -0.321 0.000 1.180 178 G CA 1.341 46.056 45.100 -0.642 0.000 0.774 178 G HN 0.498 nan 8.290 nan 0.000 0.562 179 D N 1.000 121.293 120.400 -0.180 0.000 2.144 179 D HA -0.030 4.607 4.640 -0.005 0.000 0.199 179 D C 2.825 179.002 176.300 -0.205 0.000 0.984 179 D CA 1.181 55.059 54.000 -0.203 0.000 0.834 179 D CB -0.445 40.237 40.800 -0.197 0.000 0.955 179 D HN 0.323 nan 8.370 nan 0.000 0.465 180 A N 0.303 123.154 122.820 0.051 0.000 1.902 180 A HA -0.223 4.093 4.320 -0.005 0.000 0.217 180 A C 2.169 179.926 177.584 0.289 0.000 1.181 180 A CA 1.080 53.286 52.037 0.282 0.000 0.623 180 A CB -0.991 18.179 19.000 0.284 0.000 0.818 180 A HN 0.248 nan 8.150 nan 0.000 0.443 181 Y N 0.381 120.720 120.300 0.066 0.000 2.224 181 Y HA -0.166 4.381 4.550 -0.006 0.000 0.289 181 Y C 2.381 178.351 175.900 0.118 0.000 1.146 181 Y CA 2.087 60.248 58.100 0.101 0.000 1.182 181 Y CB -0.214 38.252 38.460 0.010 0.000 0.983 181 Y HN 0.428 nan 8.280 nan 0.000 0.524 182 E N -0.837 119.448 120.200 0.141 0.000 2.077 182 E HA -0.215 4.132 4.350 -0.005 0.000 0.193 182 E C 1.897 178.473 176.600 -0.040 0.000 0.989 182 E CA 1.678 58.123 56.400 0.074 0.000 0.800 182 E CB -0.612 29.109 29.700 0.035 0.000 0.746 182 E HN 0.522 nan 8.360 nan 0.000 0.452 183 Y N 0.321 120.556 120.300 -0.107 0.000 2.181 183 Y HA -0.120 4.428 4.550 -0.004 0.000 0.288 183 Y C 2.179 177.808 175.900 -0.452 0.000 1.146 183 Y CA 1.023 58.856 58.100 -0.445 0.000 1.164 183 Y CB -0.546 37.436 38.460 -0.796 0.000 0.982 183 Y HN 0.069 nan 8.280 nan 0.000 0.515 184 L N -0.691 120.578 121.223 0.078 0.000 2.012 184 L HA -0.265 4.072 4.340 -0.005 0.000 0.210 184 L C 2.272 179.228 176.870 0.144 0.000 1.073 184 L CA 1.502 56.480 54.840 0.231 0.000 0.748 184 L CB -0.693 41.549 42.059 0.304 0.000 0.891 184 L HN 0.211 nan 8.230 nan 0.000 0.431 185 I N -0.343 120.244 120.570 0.027 0.000 2.226 185 I HA -0.227 3.940 4.170 -0.005 0.000 0.245 185 I C 2.635 178.655 176.117 -0.162 0.000 1.100 185 I CA 1.452 62.779 61.300 0.045 0.000 1.374 185 I CB -0.928 37.096 38.000 0.041 0.000 1.057 185 I HN 0.293 nan 8.210 nan 0.000 0.413 186 G N 0.014 108.527 108.800 -0.478 0.000 2.440 186 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.218 186 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.218 186 G C 1.569 176.154 174.900 -0.524 0.000 1.154 186 G CA 0.800 45.351 45.100 -0.915 0.000 0.767 186 G HN 0.281 nan 8.290 nan 0.000 0.552 187 Q N -0.121 119.407 119.800 -0.453 0.000 2.084 187 Q HA -0.027 4.310 4.340 -0.005 0.000 0.202 187 Q C 2.105 177.877 176.000 -0.380 0.000 0.978 187 Q CA 1.289 56.761 55.803 -0.552 0.000 0.844 187 Q CB -0.526 27.756 28.738 -0.760 0.000 0.898 187 Q HN 0.465 nan 8.270 nan 0.000 0.426 188 F N -0.229 119.676 119.950 -0.075 0.000 2.293 188 F HA 0.004 4.528 4.527 -0.004 0.000 0.300 188 F C 2.149 177.930 175.800 -0.032 0.000 1.086 188 F CA 0.860 58.875 58.000 0.025 0.000 1.375 188 F CB -0.760 38.274 39.000 0.056 0.000 1.045 188 F HN 0.179 nan 8.300 nan 0.000 0.516 189 A N -0.810 122.063 122.820 0.089 0.000 1.933 189 A HA -0.148 4.169 4.320 -0.005 0.000 0.218 189 A C 1.545 179.193 177.584 0.106 0.000 1.175 189 A CA 1.597 53.720 52.037 0.143 0.000 0.628 189 A CB -1.316 17.810 19.000 0.210 0.000 0.814 189 A HN 0.202 nan 8.150 nan 0.000 0.444 190 T N 1.475 115.969 114.554 -0.099 0.000 3.859 190 T HA 0.492 4.839 4.350 -0.005 0.000 0.251 190 T C -0.073 174.585 174.700 -0.070 0.000 1.079 190 T CA 1.032 63.023 62.100 -0.181 0.000 1.151 190 T CB -1.447 67.153 68.868 -0.446 0.000 1.173 190 T HN 0.846 nan 8.240 nan 0.000 0.885 196 A N 0.106 123.162 122.820 0.393 0.000 3.464 196 A HA 0.665 4.981 4.320 -0.005 0.000 0.243 196 A C 0.479 178.261 177.584 0.329 0.000 1.100 196 A CA 0.975 53.392 52.037 0.632 0.000 0.957 196 A CB -0.135 19.125 19.000 0.434 0.000 1.340 196 A HN 2.032 nan 8.150 nan 0.000 0.645 197 G N -0.577 108.345 108.800 0.203 0.000 3.088 197 G HA2 0.418 4.375 3.960 -0.005 0.000 0.197 197 G HA3 0.418 4.375 3.960 -0.005 0.000 0.197 197 G C -0.362 174.278 174.900 -0.435 0.000 1.611 197 G CA -0.231 44.792 45.100 -0.128 0.000 0.771 197 G HN 0.321 nan 8.290 nan 0.000 0.789 198 E N 0.950 121.050 120.200 -0.167 0.000 2.070 198 E HA 0.337 4.683 4.350 -0.005 0.000 0.282 198 E C -0.913 175.743 176.600 0.095 0.000 1.104 198 E CA -0.313 55.991 56.400 -0.160 0.000 0.876 198 E CB 0.440 30.093 29.700 -0.079 0.000 1.055 198 E HN 0.078 nan 8.360 nan 0.000 0.401 199 F N 2.163 122.111 119.950 -0.004 0.000 2.377 199 F HA 0.175 4.699 4.527 -0.005 0.000 0.328 199 F C 0.340 176.191 175.800 0.085 0.000 1.094 199 F CA -1.479 56.551 58.000 0.051 0.000 1.093 199 F CB 0.091 39.096 39.000 0.008 0.000 1.214 199 F HN 0.386 nan 8.300 nan 0.000 0.518 200 Y N 1.118 121.532 120.300 0.190 0.000 2.526 200 Y HA 0.155 4.702 4.550 -0.004 0.000 0.330 200 Y C 0.441 176.286 175.900 -0.091 0.000 1.156 200 Y CA 0.093 58.220 58.100 0.046 0.000 1.419 200 Y CB 0.320 38.837 38.460 0.095 0.000 1.250 200 Y HN 0.540 nan 8.280 nan 0.000 0.540 201 T N 9.558 123.796 114.554 -0.526 0.000 2.729 201 T HA 0.227 4.574 4.350 -0.005 0.000 0.296 201 T C -2.492 171.890 174.700 -0.530 0.000 0.928 201 T CA -1.233 60.616 62.100 -0.417 0.000 1.045 201 T CB 0.636 69.341 68.868 -0.272 0.000 0.902 201 T HN 0.477 nan 8.240 nan 0.000 0.500 202 P HA 0.009 nan 4.420 nan 0.000 0.265 202 P C 1.104 178.317 177.300 -0.146 0.000 1.193 202 P CA -0.128 62.807 63.100 -0.274 0.000 0.765 202 P CB 0.529 31.953 31.700 -0.459 0.000 0.823 203 Q N 5.165 124.978 119.800 0.021 0.000 2.096 203 Q HA -0.206 4.131 4.340 -0.005 0.000 0.208 203 Q C -0.890 175.113 176.000 0.006 0.000 0.993 203 Q CA 2.722 58.543 55.803 0.030 0.000 0.862 203 Q CB -1.765 27.033 28.738 0.100 0.000 0.915 203 Q HN 0.395 nan 8.270 nan 0.000 0.416 204 P HA -0.125 nan 4.420 nan 0.000 0.215 204 P C 1.624 178.899 177.300 -0.041 0.000 1.153 204 P CA 1.299 64.401 63.100 0.004 0.000 0.853 204 P CB -0.088 31.627 31.700 0.024 0.000 0.788 205 V N 0.034 119.892 119.914 -0.094 0.000 2.358 205 V HA -0.227 3.889 4.120 -0.005 0.000 0.246 205 V C 2.465 178.505 176.094 -0.090 0.000 1.047 205 V CA 2.144 64.380 62.300 -0.106 0.000 1.035 205 V CB -1.769 29.939 31.823 -0.191 0.000 0.658 205 V HN 0.095 nan 8.190 nan 0.000 0.452 206 A N 0.163 122.925 122.820 -0.097 0.000 1.902 206 A HA -0.289 4.028 4.320 -0.005 0.000 0.217 206 A C 2.340 179.895 177.584 -0.047 0.000 1.181 206 A CA 2.322 54.319 52.037 -0.067 0.000 0.623 206 A CB -0.515 18.442 19.000 -0.072 0.000 0.818 206 A HN 0.559 nan 8.150 nan 0.000 0.443 207 K N -0.820 119.547 120.400 -0.055 0.000 2.032 207 K HA -0.128 4.188 4.320 -0.005 0.000 0.209 207 K C 1.116 177.530 176.600 -0.310 0.000 1.048 207 K CA 1.000 57.159 56.287 -0.212 0.000 0.927 207 K CB -0.490 31.930 32.500 -0.133 0.000 0.712 207 K HN 0.357 nan 8.250 nan 0.000 0.441 211 Q N 0.870 120.561 119.800 -0.180 0.000 2.124 211 Q HA 0.113 4.450 4.340 -0.005 0.000 0.202 211 Q C 2.034 178.015 176.000 -0.031 0.000 0.977 211 Q CA 1.333 57.043 55.803 -0.155 0.000 0.850 211 Q CB -0.188 28.377 28.738 -0.290 0.000 0.901 211 Q HN 0.553 nan 8.270 nan 0.000 0.429 212 I N 0.359 120.867 120.570 -0.104 0.000 2.252 212 I HA -0.249 3.917 4.170 -0.005 0.000 0.245 212 I C 2.380 178.489 176.117 -0.014 0.000 1.102 212 I CA 0.848 62.054 61.300 -0.158 0.000 1.385 212 I CB -0.342 37.417 38.000 -0.402 0.000 1.064 212 I HN 0.152 nan 8.210 nan 0.000 0.414 213 A N 0.515 123.348 122.820 0.022 0.000 1.902 213 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 213 A C 1.913 179.492 177.584 -0.008 0.000 1.181 213 A CA 1.590 53.646 52.037 0.031 0.000 0.623 213 A CB -0.823 18.191 19.000 0.024 0.000 0.818 213 A HN 0.391 nan 8.150 nan 0.000 0.443 214 F N -0.464 119.473 119.950 -0.022 0.000 2.789 214 F HA 0.276 4.800 4.527 -0.005 0.000 0.300 214 F C 0.831 176.652 175.800 0.035 0.000 1.132 214 F CA -0.265 57.687 58.000 -0.079 0.000 1.404 214 F CB -0.014 38.849 39.000 -0.229 0.000 1.114 214 F HN 0.044 nan 8.300 nan 0.000 0.584 215 L N 1.081 122.419 121.223 0.191 0.000 2.667 215 L HA -0.034 4.302 4.340 -0.005 0.000 0.278 215 L C 1.383 178.347 176.870 0.157 0.000 1.217 215 L CA 1.182 56.120 54.840 0.165 0.000 0.935 215 L CB -0.147 42.020 42.059 0.181 0.000 1.193 215 L HN 0.594 nan 8.230 nan 0.000 0.493 216 G N 4.474 113.356 108.800 0.137 0.000 2.184 216 G HA2 -0.325 3.631 3.960 -0.005 0.000 0.264 216 G HA3 -0.325 3.631 3.960 -0.005 0.000 0.264 216 G C 0.767 175.749 174.900 0.136 0.000 0.975 216 G CA 0.558 45.728 45.100 0.116 0.000 0.642 216 G HN 0.727 nan 8.290 nan 0.000 0.536 217 R N -0.623 119.991 120.500 0.190 0.000 2.615 217 R HA 0.291 4.627 4.340 -0.005 0.000 0.448 217 R C 1.047 177.514 176.300 0.278 0.000 1.009 217 R CA 0.047 56.292 56.100 0.242 0.000 1.111 217 R CB 0.344 30.845 30.300 0.336 0.000 1.461 217 R HN 0.284 nan 8.270 nan 0.000 0.587 218 E N 0.882 121.204 120.200 0.203 0.000 2.265 218 E HA -0.141 4.206 4.350 -0.005 0.000 0.196 218 E C 0.707 177.376 176.600 0.115 0.000 0.996 218 E CA 1.049 57.537 56.400 0.147 0.000 0.832 218 E CB 0.116 29.867 29.700 0.085 0.000 0.756 218 E HN 0.248 nan 8.360 nan 0.000 0.491 219 D N 0.082 120.557 120.400 0.125 0.000 2.369 219 D HA -0.012 4.625 4.640 -0.005 0.000 0.211 219 D C 0.167 176.544 176.300 0.128 0.000 1.077 219 D CA 0.018 54.078 54.000 0.101 0.000 0.842 219 D CB 0.195 41.040 40.800 0.076 0.000 0.947 219 D HN 0.071 nan 8.370 nan 0.000 0.509 220 K N 1.921 122.435 120.400 0.190 0.000 2.416 220 K HA 0.030 4.347 4.320 -0.005 0.000 0.283 220 K C 0.045 176.773 176.600 0.213 0.000 1.037 220 K CA 0.064 56.475 56.287 0.207 0.000 0.995 220 K CB 0.593 33.269 32.500 0.293 0.000 0.938 220 K HN -0.062 nan 8.250 nan 0.000 0.475 221 Q N 1.942 121.830 119.800 0.148 0.000 2.259 221 Q HA 0.234 4.571 4.340 -0.005 0.000 0.249 221 Q C 0.603 176.689 176.000 0.143 0.000 0.914 221 Q CA 0.309 56.193 55.803 0.135 0.000 0.904 221 Q CB 1.474 30.268 28.738 0.092 0.000 1.213 221 Q HN 1.006 nan 8.270 nan 0.000 0.428 222 G N 2.188 111.084 108.800 0.159 0.000 2.143 222 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.248 222 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.248 222 G C -0.298 174.710 174.900 0.180 0.000 0.991 222 G CA -0.193 44.997 45.100 0.150 0.000 0.689 222 G HN 0.592 nan 8.290 nan 0.000 0.522 223 F N 3.276 123.273 119.950 0.078 0.000 2.578 223 F HA 0.452 4.976 4.527 -0.005 0.000 0.381 223 F C 1.271 177.102 175.800 0.052 0.000 1.069 223 F CA 0.495 58.526 58.000 0.053 0.000 1.231 223 F CB 0.592 39.661 39.000 0.115 0.000 1.086 223 F HN 0.307 nan 8.300 nan 0.000 0.564 224 T N 5.997 120.552 114.554 0.002 0.000 2.767 224 T HA 0.560 4.907 4.350 -0.005 0.000 0.288 224 T C -0.869 173.964 174.700 0.221 0.000 0.963 224 T CA -0.855 61.364 62.100 0.198 0.000 1.019 224 T CB 1.365 70.352 68.868 0.198 0.000 0.923 224 T HN 0.586 nan 8.240 nan 0.000 0.468 225 L N 3.931 125.335 121.223 0.302 0.000 2.356 225 L HA 0.651 4.987 4.340 -0.005 0.000 0.277 225 L C -1.568 175.432 176.870 0.218 0.000 0.996 225 L CA -1.065 53.938 54.840 0.271 0.000 0.822 225 L CB 1.569 43.779 42.059 0.251 0.000 1.256 225 L HN 0.815 nan 8.230 nan 0.000 0.413 226 Y N 4.194 124.458 120.300 -0.060 0.000 2.376 226 Y HA 0.617 5.164 4.550 -0.005 0.000 0.340 226 Y C -1.300 174.618 175.900 0.028 0.000 0.965 226 Y CA -1.012 56.987 58.100 -0.168 0.000 1.078 226 Y CB 1.480 39.569 38.460 -0.617 0.000 1.193 226 Y HN 0.666 nan 8.280 nan 0.000 0.452 227 D N 4.284 124.488 120.400 -0.326 0.000 2.542 227 D HA 0.402 5.038 4.640 -0.005 0.000 0.252 227 D C -0.292 175.700 176.300 -0.515 0.000 1.222 227 D CA -0.165 53.626 54.000 -0.350 0.000 0.895 227 D CB 1.774 42.520 40.800 -0.089 0.000 1.207 227 D HN 0.726 nan 8.370 nan 0.000 0.558 228 A N 3.000 125.444 122.820 -0.627 0.000 2.238 228 A HA 0.274 4.591 4.320 -0.005 0.000 0.208 228 A C 0.836 178.386 177.584 -0.056 0.000 1.177 228 A CA 0.877 52.765 52.037 -0.249 0.000 0.804 228 A CB -0.251 18.811 19.000 0.104 0.000 0.823 228 A HN 0.602 nan 8.150 nan 0.000 0.482 232 S N 0.155 115.863 115.700 0.014 0.000 2.607 232 S HA 0.369 4.835 4.470 -0.005 0.000 0.224 232 S C 1.911 176.495 174.600 -0.027 0.000 0.969 232 S CA 1.253 59.460 58.200 0.011 0.000 0.927 232 S CB 0.008 63.256 63.200 0.079 0.000 0.772 232 S HN 2.661 nan 8.310 nan 0.000 0.533 233 G N 0.770 109.540 108.800 -0.050 0.000 2.179 233 G HA2 -0.348 3.609 3.960 -0.005 0.000 0.260 233 G HA3 -0.348 3.609 3.960 -0.005 0.000 0.260 233 G C 1.021 175.848 174.900 -0.122 0.000 0.977 233 G CA 0.487 45.536 45.100 -0.086 0.000 0.641 233 G HN 0.603 nan 8.290 nan 0.000 0.533 234 S N -0.264 115.372 115.700 -0.107 0.000 2.370 234 S HA -0.133 4.333 4.470 -0.005 0.000 0.226 234 S C 2.243 176.743 174.600 -0.167 0.000 1.033 234 S CA 1.667 59.782 58.200 -0.141 0.000 1.011 234 S CB -0.198 62.914 63.200 -0.146 0.000 0.852 234 S HN 0.739 nan 8.310 nan 0.000 0.457 235 L N 1.940 123.068 121.223 -0.158 0.000 2.005 235 L HA 0.025 4.362 4.340 -0.005 0.000 0.207 235 L C 2.003 178.866 176.870 -0.011 0.000 1.072 235 L CA 1.587 56.365 54.840 -0.103 0.000 0.744 235 L CB -0.879 41.123 42.059 -0.096 0.000 0.895 235 L HN 0.270 nan 8.230 nan 0.000 0.433 236 L N -0.882 120.354 121.223 0.021 0.000 2.013 236 L HA -0.270 4.067 4.340 -0.005 0.000 0.212 236 L C 2.461 179.448 176.870 0.195 0.000 1.073 236 L CA 1.449 56.384 54.840 0.160 0.000 0.753 236 L CB -0.638 41.541 42.059 0.199 0.000 0.890 236 L HN 0.296 nan 8.230 nan 0.000 0.432 237 L N -0.047 121.147 121.223 -0.047 0.000 2.642 237 L HA -0.174 4.163 4.340 -0.005 0.000 0.236 237 L C 1.979 178.798 176.870 -0.084 0.000 1.169 237 L CA 0.363 55.097 54.840 -0.175 0.000 0.851 237 L CB -0.684 41.022 42.059 -0.589 0.000 0.968 237 L HN 0.386 nan 8.230 nan 0.000 0.453 238 N N 0.284 118.984 118.700 -0.000 0.000 2.459 238 N HA -0.089 4.648 4.740 -0.005 0.000 0.181 238 N C 1.870 177.380 175.510 -0.000 0.000 1.046 238 N CA 1.003 54.073 53.050 0.033 0.000 0.904 238 N CB 0.226 38.807 38.487 0.157 0.000 0.964 238 N HN 0.358 nan 8.380 nan 0.000 0.444 239 A N 1.378 124.214 122.820 0.027 0.000 1.972 239 A HA -0.156 4.161 4.320 -0.005 0.000 0.219 239 A C 2.162 179.588 177.584 -0.263 0.000 1.169 239 A CA 1.136 53.051 52.037 -0.204 0.000 0.635 239 A CB -0.362 18.640 19.000 0.003 0.000 0.810 239 A HN 0.221 nan 8.150 nan 0.000 0.446 240 K N 0.273 120.624 120.400 -0.081 0.000 2.152 240 K HA -0.208 4.109 4.320 -0.005 0.000 0.206 240 K C 2.068 178.535 176.600 -0.220 0.000 1.048 240 K CA 1.722 57.960 56.287 -0.082 0.000 0.933 240 K CB -0.110 32.391 32.500 0.001 0.000 0.721 240 K HN 0.688 nan 8.250 nan 0.000 0.447 241 R N -1.810 118.453 120.500 -0.395 0.000 2.206 241 R HA 0.014 4.350 4.340 -0.005 0.000 0.198 241 R C 1.056 176.917 176.300 -0.731 0.000 0.986 241 R CA 0.438 56.184 56.100 -0.590 0.000 1.029 241 R CB -0.147 29.684 30.300 -0.780 0.000 0.966 241 R HN 0.141 nan 8.270 nan 0.000 0.487 242 Y N 1.145 121.280 120.300 -0.276 0.000 2.462 242 Y HA 0.299 4.845 4.550 -0.006 0.000 0.261 242 Y C 0.778 176.392 175.900 -0.478 0.000 1.146 242 Y CA -0.486 57.420 58.100 -0.323 0.000 1.283 242 Y CB 0.554 38.841 38.460 -0.288 0.000 1.090 242 Y HN -0.022 nan 8.280 nan 0.000 0.526 243 S N 0.272 115.654 115.700 -0.529 0.000 2.525 243 S HA 0.367 4.834 4.470 -0.005 0.000 0.290 243 S C 0.868 175.346 174.600 -0.204 0.000 1.152 243 S CA -0.667 57.245 58.200 -0.480 0.000 1.072 243 S CB 1.047 63.855 63.200 -0.654 0.000 1.027 243 S HN 0.359 nan 8.310 nan 0.000 0.500 244 R N 1.673 122.120 120.500 -0.089 0.000 2.310 244 R HA 0.194 4.531 4.340 -0.005 0.000 0.202 244 R C 0.073 176.365 176.300 -0.014 0.000 0.933 244 R CA 0.301 56.378 56.100 -0.039 0.000 1.054 244 R CB 0.184 30.483 30.300 -0.002 0.000 0.985 244 R HN 0.568 nan 8.270 nan 0.000 0.489 245 Q N 0.151 119.945 119.800 -0.010 0.000 2.470 245 Q HA 0.146 4.482 4.340 -0.005 0.000 0.389 245 Q C -2.030 173.982 176.000 0.020 0.000 0.888 245 Q CA -1.346 54.473 55.803 0.027 0.000 1.106 245 Q CB 1.441 30.222 28.738 0.072 0.000 1.368 245 Q HN 0.146 nan 8.270 nan 0.000 0.403 246 P HA -0.187 nan 4.420 nan 0.000 0.217 246 P C 0.788 178.130 177.300 0.070 0.000 1.148 246 P CA 1.310 64.409 63.100 -0.001 0.000 0.828 246 P CB 0.480 32.165 31.700 -0.025 0.000 0.783 247 Q N -0.516 119.324 119.800 0.066 0.000 2.403 247 Q HA 0.037 4.374 4.340 -0.005 0.000 0.203 247 Q C 1.512 177.572 176.000 0.100 0.000 0.932 247 Q CA 1.171 57.026 55.803 0.088 0.000 0.945 247 Q CB -0.514 28.262 28.738 0.063 0.000 1.045 247 Q HN 0.442 nan 8.270 nan 0.000 0.511 248 T N -4.334 110.279 114.554 0.099 0.000 3.040 248 T HA 0.222 4.569 4.350 -0.005 0.000 0.266 248 T C 0.701 175.479 174.700 0.130 0.000 1.005 248 T CA -0.268 61.899 62.100 0.112 0.000 0.906 248 T CB 0.251 69.182 68.868 0.105 0.000 1.082 248 T HN -0.167 nan 8.240 nan 0.000 0.531 249 V N 3.000 122.975 119.914 0.101 0.000 2.529 249 V HA 0.216 4.332 4.120 -0.005 0.000 0.292 249 V C 0.276 176.354 176.094 -0.027 0.000 1.028 249 V CA -0.382 61.933 62.300 0.026 0.000 1.074 249 V CB 0.792 32.512 31.823 -0.173 0.000 0.958 249 V HN 0.335 nan 8.190 nan 0.000 0.481 250 V N 6.671 126.626 119.914 0.067 0.000 2.350 250 V HA 0.349 4.466 4.120 -0.005 0.000 0.276 250 V C -0.520 175.651 176.094 0.128 0.000 1.028 250 V CA -0.680 61.720 62.300 0.167 0.000 0.860 250 V CB 0.630 32.630 31.823 0.294 0.000 0.990 250 V HN 0.683 nan 8.190 nan 0.000 0.453 251 Y N 4.613 125.010 120.300 0.162 0.000 2.320 251 Y HA 0.622 5.169 4.550 -0.005 0.000 0.334 251 Y C -0.269 175.644 175.900 0.022 0.000 1.055 251 Y CA -0.460 57.734 58.100 0.158 0.000 1.143 251 Y CB 1.176 39.698 38.460 0.105 0.000 1.193 251 Y HN 0.508 nan 8.280 nan 0.000 0.477 252 F N 1.588 121.716 119.950 0.298 0.000 2.507 252 F HA 0.718 5.242 4.527 -0.005 0.000 0.328 252 F C 0.367 176.424 175.800 0.428 0.000 1.136 252 F CA -1.005 57.183 58.000 0.314 0.000 0.930 252 F CB 2.078 40.947 39.000 -0.218 0.000 1.166 252 F HN 0.542 nan 8.300 nan 0.000 0.436 253 G N 2.316 111.484 108.800 0.614 0.000 2.706 253 G HA2 0.572 4.528 3.960 -0.005 0.000 0.297 253 G HA3 0.572 4.528 3.960 -0.005 0.000 0.297 253 G C -2.299 172.804 174.900 0.339 0.000 1.403 253 G CA -0.692 44.640 45.100 0.387 0.000 0.954 253 G HN 0.526 nan 8.290 nan 0.000 0.500 254 Q N 0.024 119.957 119.800 0.222 0.000 2.347 254 Q HA 0.631 4.968 4.340 -0.005 0.000 0.271 254 Q C -1.525 174.505 176.000 0.049 0.000 1.064 254 Q CA -0.718 55.154 55.803 0.116 0.000 0.800 254 Q CB 2.519 31.399 28.738 0.237 0.000 1.304 254 Q HN 0.498 nan 8.270 nan 0.000 0.438 255 E N 3.204 123.401 120.200 -0.006 0.000 2.308 255 E HA 0.193 4.539 4.350 -0.005 0.000 0.275 255 E C -1.418 175.128 176.600 -0.090 0.000 0.890 255 E CA -0.569 55.825 56.400 -0.010 0.000 0.754 255 E CB 1.632 31.374 29.700 0.070 0.000 1.207 255 E HN 0.625 nan 8.360 nan 0.000 0.426 256 L N 3.725 124.913 121.223 -0.057 0.000 2.102 256 L HA 0.316 4.653 4.340 -0.005 0.000 0.202 256 L C 0.459 177.283 176.870 -0.077 0.000 1.076 256 L CA 1.019 55.814 54.840 -0.075 0.000 0.761 256 L CB -0.284 41.763 42.059 -0.019 0.000 0.921 256 L HN 0.644 nan 8.230 nan 0.000 0.444 257 N N -0.048 118.631 118.700 -0.034 0.000 2.427 257 N HA -0.071 4.666 4.740 -0.005 0.000 0.269 257 N C 0.620 176.127 175.510 -0.005 0.000 1.235 257 N CA 0.649 53.687 53.050 -0.020 0.000 0.934 257 N CB 1.228 39.713 38.487 -0.002 0.000 1.121 257 N HN 0.262 nan 8.380 nan 0.000 0.480 258 T N 1.805 116.345 114.554 -0.024 0.000 2.759 258 T HA -0.168 4.179 4.350 -0.005 0.000 0.269 258 T C 1.883 176.621 174.700 0.063 0.000 1.042 258 T CA 1.632 63.741 62.100 0.015 0.000 1.140 258 T CB -0.089 68.767 68.868 -0.020 0.000 0.864 258 T HN 0.590 nan 8.240 nan 0.000 0.455 259 S N 0.412 116.114 115.700 0.004 0.000 2.355 259 S HA -0.137 4.329 4.470 -0.005 0.000 0.222 259 S C 2.236 176.813 174.600 -0.038 0.000 1.031 259 S CA 1.815 59.994 58.200 -0.034 0.000 0.993 259 S CB -0.720 62.449 63.200 -0.053 0.000 0.859 259 S HN 0.541 nan 8.310 nan 0.000 0.453 260 T N 0.715 115.264 114.554 -0.009 0.000 2.833 260 T HA -0.084 4.263 4.350 -0.005 0.000 0.269 260 T C 1.449 176.154 174.700 0.008 0.000 1.054 260 T CA 1.471 63.566 62.100 -0.007 0.000 1.135 260 T CB -0.550 68.327 68.868 0.014 0.000 0.869 260 T HN 0.614 nan 8.240 nan 0.000 0.466 261 Y N 3.081 123.321 120.300 -0.100 0.000 2.128 261 Y HA -0.198 4.349 4.550 -0.005 0.000 0.284 261 Y C 2.123 177.939 175.900 -0.140 0.000 1.154 261 Y CA 1.275 59.306 58.100 -0.114 0.000 1.149 261 Y CB -0.618 37.769 38.460 -0.122 0.000 0.976 261 Y HN 0.107 nan 8.280 nan 0.000 0.505 262 N N 0.580 119.149 118.700 -0.218 0.000 2.166 262 N HA -0.202 4.535 4.740 -0.005 0.000 0.186 262 N C 2.134 177.416 175.510 -0.380 0.000 1.019 262 N CA 1.376 54.200 53.050 -0.376 0.000 0.856 262 N CB -0.712 37.621 38.487 -0.257 0.000 0.993 262 N HN 0.454 nan 8.380 nan 0.000 0.426 263 L N 0.802 121.874 121.223 -0.250 0.000 2.046 263 L HA -0.146 4.191 4.340 -0.005 0.000 0.208 263 L C 2.072 178.832 176.870 -0.183 0.000 1.077 263 L CA 1.341 56.062 54.840 -0.198 0.000 0.747 263 L CB -0.410 41.581 42.059 -0.114 0.000 0.896 263 L HN 0.109 nan 8.230 nan 0.000 0.432 264 A N -0.049 122.658 122.820 -0.189 0.000 1.933 264 A HA -0.158 4.158 4.320 -0.005 0.000 0.218 264 A C 1.584 179.013 177.584 -0.259 0.000 1.175 264 A CA 0.664 52.595 52.037 -0.176 0.000 0.628 264 A CB -0.371 18.544 19.000 -0.141 0.000 0.814 264 A HN 0.410 nan 8.150 nan 0.000 0.444 270 L N 1.007 122.154 121.223 -0.127 0.000 2.376 270 L HA -0.007 4.330 4.340 -0.005 0.000 0.219 270 L C 1.830 178.444 176.870 -0.426 0.000 1.133 270 L CA 1.892 56.418 54.840 -0.524 0.000 0.816 270 L CB -0.878 40.760 42.059 -0.702 0.000 0.933 270 L HN 0.281 nan 8.230 nan 0.000 0.449 271 H N -1.084 117.869 119.070 -0.195 0.000 2.517 271 H HA 0.356 4.909 4.556 -0.005 0.000 0.282 271 H C 1.493 176.773 175.328 -0.079 0.000 1.023 271 H CA 0.311 56.278 56.048 -0.134 0.000 1.169 271 H CB 0.065 29.750 29.762 -0.129 0.000 1.454 271 H HN 0.192 nan 8.280 nan 0.000 0.556 272 G N 0.633 109.447 108.800 0.023 0.000 2.179 272 G HA2 -0.293 3.663 3.960 -0.005 0.000 0.257 272 G HA3 -0.293 3.663 3.960 -0.005 0.000 0.257 272 G C 0.040 174.977 174.900 0.062 0.000 1.010 272 G CA 0.386 45.522 45.100 0.060 0.000 0.736 272 G HN 0.259 nan 8.290 nan 0.000 0.513 273 V N 1.420 121.358 119.914 0.041 0.000 2.521 273 V HA 0.270 4.387 4.120 -0.005 0.000 0.286 273 V C -1.067 175.053 176.094 0.044 0.000 1.034 273 V CA -0.997 61.330 62.300 0.045 0.000 1.045 273 V CB 1.043 32.826 31.823 -0.067 0.000 0.974 273 V HN 0.174 nan 8.190 nan 0.000 0.480 274 P HA 0.083 nan 4.420 nan 0.000 0.266 274 P C 1.068 178.367 177.300 -0.001 0.000 1.195 274 P CA -0.226 62.896 63.100 0.037 0.000 0.768 274 P CB 0.445 32.178 31.700 0.053 0.000 0.838 275 I N 2.998 123.551 120.570 -0.030 0.000 2.194 275 I HA -0.237 3.929 4.170 -0.005 0.000 0.246 275 I C 2.036 178.068 176.117 -0.141 0.000 1.093 275 I CA 1.852 63.097 61.300 -0.091 0.000 1.355 275 I CB -1.395 36.555 38.000 -0.083 0.000 1.046 275 I HN 0.541 nan 8.210 nan 0.000 0.413 276 E N 0.655 120.805 120.200 -0.083 0.000 2.409 276 E HA -0.180 4.167 4.350 -0.005 0.000 0.198 276 E C 0.621 177.181 176.600 -0.065 0.000 1.024 276 E CA 0.769 57.118 56.400 -0.086 0.000 0.861 276 E CB -0.575 29.130 29.700 0.008 0.000 0.788 276 E HN 0.484 nan 8.360 nan 0.000 0.521 277 N N 0.904 119.595 118.700 -0.015 0.000 2.238 277 N HA 0.081 4.818 4.740 -0.005 0.000 0.222 277 N C -0.540 175.026 175.510 0.093 0.000 1.133 277 N CA 0.082 53.207 53.050 0.125 0.000 0.854 277 N CB 0.764 39.372 38.487 0.203 0.000 1.041 277 N HN 0.272 nan 8.380 nan 0.000 0.510 278 Q N 0.119 119.788 119.800 -0.218 0.000 2.341 278 Q HA 0.394 4.731 4.340 -0.005 0.000 0.268 278 Q C -1.135 174.536 176.000 -0.549 0.000 1.013 278 Q CA -0.335 55.334 55.803 -0.223 0.000 0.798 278 Q CB 1.246 29.864 28.738 -0.201 0.000 1.253 278 Q HN 0.053 nan 8.270 nan 0.000 0.457 279 F N 3.497 123.374 119.950 -0.121 0.000 2.552 279 F HA 0.379 4.903 4.527 -0.005 0.000 0.369 279 F C -0.670 175.261 175.800 0.219 0.000 1.112 279 F CA -0.509 57.484 58.000 -0.013 0.000 1.129 279 F CB 0.776 39.588 39.000 -0.314 0.000 1.360 279 F HN 0.246 nan 8.300 nan 0.000 0.473 280 L N 3.175 124.553 121.223 0.258 0.000 2.329 280 L HA 0.542 4.879 4.340 -0.005 0.000 0.279 280 L C -0.441 176.557 176.870 0.213 0.000 1.014 280 L CA -0.695 54.292 54.840 0.246 0.000 0.814 280 L CB 1.948 44.086 42.059 0.131 0.000 1.257 280 L HN 0.526 nan 8.230 nan 0.000 0.424 281 H N 2.770 121.709 119.070 -0.218 0.000 2.600 281 H HA 0.273 4.826 4.556 -0.005 0.000 0.357 281 H C -1.309 173.663 175.328 -0.594 0.000 1.106 281 H CA -0.715 54.958 56.048 -0.627 0.000 1.193 281 H CB 2.347 31.070 29.762 -1.731 0.000 1.594 281 H HN 0.558 nan 8.280 nan 0.000 0.526 282 N N 3.345 121.357 118.700 -1.147 0.000 2.527 282 N HA 0.472 5.209 4.740 -0.005 0.000 0.236 282 N C -1.620 173.408 175.510 -0.804 0.000 0.999 282 N CA -0.039 52.332 53.050 -1.131 0.000 0.935 282 N CB 0.542 38.098 38.487 -1.551 0.000 1.132 282 N HN 0.771 nan 8.380 nan 0.000 0.511 283 A N 2.117 124.647 122.820 -0.483 0.000 2.511 283 A HA 0.284 4.601 4.320 -0.005 0.000 0.293 283 A C -1.732 175.808 177.584 -0.074 0.000 1.098 283 A CA -0.847 51.031 52.037 -0.264 0.000 0.643 283 A CB 0.673 19.533 19.000 -0.232 0.000 1.302 283 A HN 0.498 nan 8.150 nan 0.000 0.446 284 D N 0.609 121.014 120.400 0.008 0.000 2.316 284 D HA 0.282 4.919 4.640 -0.005 0.000 0.245 284 D C 1.234 177.599 176.300 0.107 0.000 1.171 284 D CA 0.747 54.785 54.000 0.064 0.000 0.856 284 D CB 1.720 42.568 40.800 0.080 0.000 1.090 284 D HN 0.566 nan 8.370 nan 0.000 0.476 285 T N 3.325 117.937 114.554 0.097 0.000 2.833 285 T HA -0.093 4.254 4.350 -0.005 0.000 0.269 285 T C 1.935 176.593 174.700 -0.070 0.000 1.054 285 T CA 0.971 63.084 62.100 0.021 0.000 1.135 285 T CB 0.019 68.880 68.868 -0.011 0.000 0.869 285 T HN 0.482 nan 8.240 nan 0.000 0.466 286 L N -0.194 121.017 121.223 -0.020 0.000 2.249 286 L HA 0.158 4.495 4.340 -0.005 0.000 0.207 286 L C 2.426 179.446 176.870 0.250 0.000 1.090 286 L CA 0.933 55.761 54.840 -0.021 0.000 0.802 286 L CB -0.409 41.518 42.059 -0.220 0.000 0.947 286 L HN 0.219 nan 8.230 nan 0.000 0.453 287 D N 0.138 120.711 120.400 0.288 0.000 2.077 287 D HA -0.126 4.511 4.640 -0.005 0.000 0.197 287 D C 0.806 177.340 176.300 0.390 0.000 0.983 287 D CA 1.144 55.387 54.000 0.404 0.000 0.841 287 D CB 0.269 41.220 40.800 0.252 0.000 0.992 287 D HN 0.041 nan 8.370 nan 0.000 0.450 288 E N 0.183 120.559 120.200 0.293 0.000 2.158 288 E HA 0.217 4.564 4.350 -0.005 0.000 0.271 288 E C -1.500 175.308 176.600 0.346 0.000 0.911 288 E CA -0.623 55.952 56.400 0.290 0.000 0.767 288 E CB 1.391 31.236 29.700 0.242 0.000 1.120 288 E HN -0.100 nan 8.360 nan 0.000 0.405 289 D N 3.319 123.935 120.400 0.359 0.000 2.389 289 D HA 0.249 4.886 4.640 -0.005 0.000 0.247 289 D C -1.528 175.061 176.300 0.482 0.000 1.128 289 D CA 0.336 54.608 54.000 0.454 0.000 0.884 289 D CB 0.347 41.360 40.800 0.355 0.000 1.194 289 D HN 0.380 nan 8.370 nan 0.000 0.441 290 W N 4.761 126.262 121.300 0.334 0.000 3.274 290 W HA 0.446 5.102 4.660 -0.005 0.000 0.327 290 W C -2.745 173.791 176.519 0.030 0.000 1.172 290 W CA -1.956 55.473 57.345 0.140 0.000 1.217 290 W CB 1.553 31.021 29.460 0.014 0.000 1.376 290 W HN 0.309 nan 8.180 nan 0.000 0.507 291 P HA 0.326 nan 4.420 nan 0.000 0.278 291 P C 0.329 177.416 177.300 -0.355 0.000 1.258 291 P CA 0.083 62.443 63.100 -1.233 0.000 0.811 291 P CB 1.499 32.414 31.700 -1.309 0.000 1.063 292 T N -3.524 110.898 114.554 -0.221 0.000 2.969 292 T HA 0.138 4.484 4.350 -0.005 0.000 0.250 292 T C 0.540 175.179 174.700 -0.101 0.000 1.021 292 T CA 0.144 62.206 62.100 -0.062 0.000 1.003 292 T CB -0.243 68.645 68.868 0.032 0.000 1.040 292 T HN 0.288 nan 8.240 nan 0.000 0.492 293 Q N 1.919 121.641 119.800 -0.131 0.000 2.267 293 Q HA 0.290 4.627 4.340 -0.005 0.000 0.255 293 Q C -0.457 175.439 176.000 -0.173 0.000 0.923 293 Q CA -0.651 55.088 55.803 -0.107 0.000 0.925 293 Q CB 0.950 29.662 28.738 -0.044 0.000 1.195 293 Q HN 0.288 nan 8.270 nan 0.000 0.417 294 E N 3.810 123.911 120.200 -0.166 0.000 2.481 294 E HA 0.023 4.370 4.350 -0.005 0.000 0.263 294 E C -1.957 174.521 176.600 -0.203 0.000 0.992 294 E CA -0.888 55.381 56.400 -0.218 0.000 0.938 294 E CB -0.087 29.505 29.700 -0.180 0.000 0.933 294 E HN 0.428 nan 8.360 nan 0.000 0.453 295 P HA 0.126 nan 4.420 nan 0.000 0.284 295 P C 0.156 177.066 177.300 -0.651 0.000 1.253 295 P CA -0.220 62.616 63.100 -0.440 0.000 0.800 295 P CB 0.920 32.354 31.700 -0.444 0.000 0.961 296 T N -2.259 111.858 114.554 -0.729 0.000 3.010 296 T HA 0.152 4.499 4.350 -0.005 0.000 0.257 296 T C 0.471 174.454 174.700 -1.195 0.000 1.020 296 T CA -0.188 61.452 62.100 -0.766 0.000 0.938 296 T CB -0.147 68.467 68.868 -0.423 0.000 1.049 296 T HN 0.262 nan 8.240 nan 0.000 0.522 297 N N 1.103 118.987 118.700 -1.360 0.000 2.321 297 N HA 0.576 5.313 4.740 -0.005 0.000 0.299 297 N C -1.687 172.947 175.510 -1.459 0.000 1.048 297 N CA -0.365 51.951 53.050 -1.224 0.000 0.836 297 N CB 1.717 39.767 38.487 -0.728 0.000 1.269 297 N HN 0.165 nan 8.380 nan 0.000 0.486 298 F N -0.111 119.610 119.950 -0.381 0.000 2.561 298 F HA 0.357 4.881 4.527 -0.005 0.000 0.321 298 F C 1.591 177.190 175.800 -0.336 0.000 1.065 298 F CA -0.968 56.811 58.000 -0.369 0.000 0.934 298 F CB 1.071 39.881 39.000 -0.317 0.000 1.215 298 F HN 0.269 nan 8.300 nan 0.000 0.471 299 D N 0.940 121.160 120.400 -0.299 0.000 2.144 299 D HA 0.029 4.666 4.640 -0.005 0.000 0.199 299 D C 0.821 176.908 176.300 -0.355 0.000 0.984 299 D CA 1.301 54.954 54.000 -0.578 0.000 0.834 299 D CB 0.039 39.994 40.800 -1.408 0.000 0.955 299 D HN 0.614 nan 8.370 nan 0.000 0.465 300 G N -0.545 108.186 108.800 -0.116 0.000 2.571 300 G HA2 0.515 4.471 3.960 -0.005 0.000 0.304 300 G HA3 0.515 4.471 3.960 -0.005 0.000 0.304 300 G C -1.338 173.669 174.900 0.178 0.000 1.314 300 G CA -0.377 44.797 45.100 0.123 0.000 0.975 300 G HN -0.044 nan 8.290 nan 0.000 0.485 301 V N 2.296 122.304 119.914 0.155 0.000 2.525 301 V HA 0.572 4.689 4.120 -0.005 0.000 0.299 301 V C -0.173 175.980 176.094 0.098 0.000 1.034 301 V CA -0.474 61.925 62.300 0.166 0.000 0.863 301 V CB 1.141 33.092 31.823 0.213 0.000 0.999 301 V HN 0.664 nan 8.190 nan 0.000 0.423 305 P HA 0.234 nan 4.420 nan 0.000 0.271 305 P C -2.724 174.229 177.300 -0.578 0.000 1.244 305 P CA -0.684 62.016 63.100 -0.667 0.000 0.793 305 P CB -0.306 30.827 31.700 -0.945 0.000 0.984 306 P HA -0.024 nan 4.420 nan 0.000 0.264 306 P C -0.527 176.556 177.300 -0.361 0.000 1.183 306 P CA 0.459 63.303 63.100 -0.425 0.000 0.763 306 P CB -0.129 31.395 31.700 -0.294 0.000 0.807 307 Y N 3.626 123.558 120.300 -0.613 0.000 2.377 307 Y HA 0.176 4.723 4.550 -0.005 0.000 0.330 307 Y C 1.148 176.863 175.900 -0.308 0.000 1.108 307 Y CA 0.124 57.889 58.100 -0.559 0.000 1.308 307 Y CB 0.269 38.166 38.460 -0.939 0.000 1.216 307 Y HN 0.544 nan 8.280 nan 0.000 0.518 308 S N 3.195 118.457 115.700 -0.731 0.000 3.614 308 S HA -0.206 4.261 4.470 -0.005 0.000 0.360 308 S C -0.352 174.091 174.600 -0.261 0.000 1.023 308 S CA 0.305 58.151 58.200 -0.590 0.000 1.114 308 S CB -1.608 61.093 63.200 -0.832 0.000 0.907 308 S HN 1.254 nan 8.310 nan 0.000 0.470 309 A N 1.315 124.054 122.820 -0.135 0.000 2.286 309 A HA 0.702 5.019 4.320 -0.005 0.000 0.286 309 A C 0.233 177.836 177.584 0.032 0.000 1.097 309 A CA -0.122 51.912 52.037 -0.005 0.000 0.821 309 A CB 0.658 19.733 19.000 0.125 0.000 1.076 309 A HN 0.831 nan 8.150 nan 0.000 0.490 310 K N 0.266 120.706 120.400 0.067 0.000 2.295 310 K HA 0.751 5.067 4.320 -0.005 0.000 0.239 310 K C -0.912 175.810 176.600 0.202 0.000 0.991 310 K CA -0.698 55.658 56.287 0.114 0.000 0.845 310 K CB 1.755 34.291 32.500 0.060 0.000 1.197 310 K HN 0.940 nan 8.250 nan 0.000 0.441 311 W N -0.014 121.211 121.300 -0.125 0.000 3.018 311 W HA 0.348 5.005 4.660 -0.005 0.000 0.352 311 W C 0.416 176.878 176.519 -0.095 0.000 1.230 311 W CA -1.066 56.188 57.345 -0.151 0.000 1.162 311 W CB 0.610 29.882 29.460 -0.313 0.000 1.483 311 W HN 0.655 nan 8.180 nan 0.000 0.584 312 S N 1.390 116.920 115.700 -0.283 0.000 2.359 312 S HA -0.087 4.380 4.470 -0.005 0.000 0.222 312 S C 1.663 175.788 174.600 -0.793 0.000 1.038 312 S CA 4.203 62.178 58.200 -0.376 0.000 1.051 312 S CB -0.972 62.218 63.200 -0.017 0.000 0.944 312 S HN 1.769 nan 8.310 nan 0.000 0.433 313 A N -0.125 121.667 122.820 -1.713 0.000 2.847 313 A HA -0.148 4.169 4.320 -0.005 0.000 0.263 313 A C 0.630 177.928 177.584 -0.477 0.000 1.391 313 A CA 0.797 51.947 52.037 -1.478 0.000 0.866 313 A CB -2.616 15.778 19.000 -1.010 0.000 1.057 313 A HN 0.553 nan 8.150 nan 0.000 0.673 314 S N 0.067 115.637 115.700 -0.218 0.000 2.558 314 S HA 0.240 4.707 4.470 -0.005 0.000 0.288 314 S C 1.518 176.055 174.600 -0.104 0.000 1.318 314 S CA 0.443 58.545 58.200 -0.164 0.000 1.056 314 S CB 1.368 64.416 63.200 -0.253 0.000 0.853 314 S HN 1.071 nan 8.310 nan 0.000 0.505 315 S N 3.315 118.955 115.700 -0.100 0.000 2.407 315 S HA -0.151 4.316 4.470 -0.005 0.000 0.235 315 S C 2.155 176.726 174.600 -0.047 0.000 1.036 315 S CA 1.609 59.778 58.200 -0.052 0.000 1.013 315 S CB -0.730 62.439 63.200 -0.053 0.000 0.820 315 S HN 0.918 nan 8.310 nan 0.000 0.476 316 G N 0.130 108.843 108.800 -0.146 0.000 2.485 316 G HA2 -0.078 3.879 3.960 -0.005 0.000 0.221 316 G HA3 -0.078 3.879 3.960 -0.005 0.000 0.221 316 G C 0.502 175.326 174.900 -0.126 0.000 1.115 316 G CA 0.426 45.414 45.100 -0.187 0.000 0.751 316 G HN 0.452 nan 8.290 nan 0.000 0.567 320 D N 1.869 122.358 120.400 0.149 0.000 2.312 320 D HA 0.143 4.780 4.640 -0.005 0.000 0.252 320 D C -1.599 174.653 176.300 -0.079 0.000 1.150 320 D CA -1.608 52.446 54.000 0.090 0.000 0.870 320 D CB 2.467 43.473 40.800 0.344 0.000 1.153 320 D HN -0.163 nan 8.370 nan 0.000 0.457 321 P HA -0.083 nan 4.420 nan 0.000 0.219 321 P C 1.091 178.093 177.300 -0.497 0.000 1.146 321 P CA 0.976 63.909 63.100 -0.279 0.000 0.808 321 P CB 0.293 31.851 31.700 -0.238 0.000 0.779 322 R N -1.947 117.999 120.500 -0.923 0.000 2.115 322 R HA -0.029 4.308 4.340 -0.005 0.000 0.230 322 R C 1.268 177.235 176.300 -0.556 0.000 1.111 322 R CA 1.281 56.763 56.100 -1.030 0.000 0.976 322 R CB -0.375 29.005 30.300 -1.534 0.000 0.870 322 R HN 0.302 nan 8.270 nan 0.000 0.445 323 F N -1.401 118.635 119.950 0.144 0.000 2.747 323 F HA 0.131 4.655 4.527 -0.006 0.000 0.305 323 F C 2.303 178.263 175.800 0.266 0.000 1.065 323 F CA 0.077 58.236 58.000 0.266 0.000 1.230 323 F CB -0.536 38.580 39.000 0.193 0.000 1.027 323 F HN -0.119 nan 8.300 nan 0.000 0.607 324 S N 0.878 116.742 115.700 0.274 0.000 2.402 324 S HA -0.135 4.332 4.470 -0.005 0.000 0.233 324 S C -0.534 174.072 174.600 0.011 0.000 1.030 324 S CA 1.128 59.413 58.200 0.140 0.000 1.003 324 S CB -1.894 61.349 63.200 0.071 0.000 0.813 324 S HN 0.210 nan 8.310 nan 0.000 0.477 325 P HA 0.114 nan 4.420 nan 0.000 0.230 325 P C 0.053 176.945 177.300 -0.679 0.000 1.158 325 P CA 0.630 63.445 63.100 -0.476 0.000 0.769 325 P CB -0.258 31.010 31.700 -0.719 0.000 0.807 326 F N -1.349 118.624 119.950 0.038 0.000 2.837 326 F HA 0.410 4.934 4.527 -0.005 0.000 0.298 326 F C 1.889 177.673 175.800 -0.027 0.000 1.161 326 F CA 0.170 58.166 58.000 -0.007 0.000 1.353 326 F CB -0.433 38.553 39.000 -0.022 0.000 0.951 326 F HN -0.034 nan 8.300 nan 0.000 0.508 327 G N 0.713 109.546 108.800 0.054 0.000 4.825 327 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.224 327 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.224 327 G C 0.565 175.499 174.900 0.057 0.000 1.356 327 G CA 0.439 45.560 45.100 0.035 0.000 0.966 327 G HN 0.362 nan 8.290 nan 0.000 0.690 328 K N -0.185 120.254 120.400 0.065 0.000 2.400 328 K HA 0.743 5.060 4.320 -0.005 0.000 0.246 328 K C -0.253 176.400 176.600 0.087 0.000 0.995 328 K CA -0.963 55.361 56.287 0.062 0.000 0.840 328 K CB 2.079 34.596 32.500 0.029 0.000 1.293 328 K HN 0.249 nan 8.250 nan 0.000 0.445 329 L N 1.707 122.989 121.223 0.098 0.000 2.375 329 L HA 0.364 4.701 4.340 -0.005 0.000 0.271 329 L C 0.461 177.413 176.870 0.137 0.000 1.107 329 L CA -0.689 54.234 54.840 0.138 0.000 0.806 329 L CB 1.187 43.336 42.059 0.151 0.000 1.146 329 L HN 0.746 nan 8.230 nan 0.000 0.447 330 A N 3.674 126.589 122.820 0.157 0.000 2.520 330 A HA 0.312 4.629 4.320 -0.005 0.000 0.235 330 A C -2.262 175.516 177.584 0.323 0.000 1.065 330 A CA -0.789 51.335 52.037 0.145 0.000 0.764 330 A CB -0.641 18.306 19.000 -0.089 0.000 1.002 330 A HN 0.444 nan 8.150 nan 0.000 0.502 331 P HA 0.093 nan 4.420 nan 0.000 0.269 331 P C 0.395 177.828 177.300 0.222 0.000 1.209 331 P CA -0.157 63.035 63.100 0.153 0.000 0.776 331 P CB 0.498 32.251 31.700 0.089 0.000 0.876 332 K N 1.041 121.468 120.400 0.046 0.000 2.113 332 K HA -0.157 4.160 4.320 -0.005 0.000 0.208 332 K C 1.851 178.505 176.600 0.091 0.000 1.047 332 K CA 2.220 58.484 56.287 -0.039 0.000 0.928 332 K CB -0.446 31.987 32.500 -0.111 0.000 0.716 332 K HN 0.560 nan 8.250 nan 0.000 0.446 333 S N 0.198 115.936 115.700 0.063 0.000 2.496 333 S HA 0.024 4.490 4.470 -0.005 0.000 0.224 333 S C 0.614 175.237 174.600 0.037 0.000 0.996 333 S CA 0.422 58.647 58.200 0.041 0.000 0.927 333 S CB 0.242 63.450 63.200 0.013 0.000 0.774 333 S HN -0.022 nan 8.310 nan 0.000 0.524 334 K N 1.479 121.920 120.400 0.067 0.000 2.592 334 K HA 0.553 4.870 4.320 -0.005 0.000 0.212 334 K C 0.190 176.773 176.600 -0.030 0.000 1.013 334 K CA 0.119 56.409 56.287 0.005 0.000 1.034 334 K CB 1.034 33.529 32.500 -0.009 0.000 1.292 334 K HN 0.216 nan 8.250 nan 0.000 0.521 335 A N 1.819 124.584 122.820 -0.091 0.000 2.209 335 A HA -0.107 4.210 4.320 -0.005 0.000 0.212 335 A C 1.144 178.532 177.584 -0.326 0.000 1.158 335 A CA 0.970 52.751 52.037 -0.427 0.000 0.742 335 A CB -0.183 18.584 19.000 -0.388 0.000 0.790 335 A HN 0.505 nan 8.150 nan 0.000 0.472 336 D N 0.025 120.358 120.400 -0.110 0.000 2.230 336 D HA -0.241 4.396 4.640 -0.005 0.000 0.189 336 D C 1.274 177.490 176.300 -0.139 0.000 1.006 336 D CA 1.725 55.667 54.000 -0.097 0.000 0.853 336 D CB -0.572 40.090 40.800 -0.232 0.000 0.959 336 D HN 0.449 nan 8.370 nan 0.000 0.449 337 F N 0.659 120.490 119.950 -0.198 0.000 2.269 337 F HA -0.022 4.502 4.527 -0.005 0.000 0.301 337 F C 2.369 177.985 175.800 -0.307 0.000 1.082 337 F CA 0.758 58.628 58.000 -0.217 0.000 1.360 337 F CB -0.649 38.230 39.000 -0.201 0.000 1.041 337 F HN -0.051 nan 8.300 nan 0.000 0.512 338 A N -0.585 121.979 122.820 -0.426 0.000 1.898 338 A HA -0.166 4.151 4.320 -0.005 0.000 0.216 338 A C 2.049 179.433 177.584 -0.333 0.000 1.181 338 A CA 1.382 52.928 52.037 -0.818 0.000 0.620 338 A CB -1.206 16.528 19.000 -2.109 0.000 0.819 338 A HN 0.280 nan 8.150 nan 0.000 0.442 339 F N -0.361 119.449 119.950 -0.233 0.000 2.134 339 F HA -0.099 4.425 4.527 -0.005 0.000 0.299 339 F C 2.110 177.951 175.800 0.068 0.000 1.097 339 F CA 1.310 59.269 58.000 -0.069 0.000 1.264 339 F CB -0.619 38.300 39.000 -0.135 0.000 1.001 339 F HN 0.248 nan 8.300 nan 0.000 0.479 340 L N -0.284 121.060 121.223 0.200 0.000 2.017 340 L HA -0.210 4.127 4.340 -0.005 0.000 0.208 340 L C 2.157 179.140 176.870 0.189 0.000 1.073 340 L CA 1.444 56.373 54.840 0.149 0.000 0.745 340 L CB -0.417 41.674 42.059 0.053 0.000 0.894 340 L HN 0.119 nan 8.230 nan 0.000 0.432 341 L N -0.797 120.529 121.223 0.171 0.000 2.131 341 L HA -0.257 4.080 4.340 -0.005 0.000 0.210 341 L C 2.587 179.600 176.870 0.239 0.000 1.092 341 L CA 1.416 56.333 54.840 0.129 0.000 0.759 341 L CB -0.808 41.310 42.059 0.098 0.000 0.903 341 L HN 0.472 nan 8.230 nan 0.000 0.435 342 H N -0.030 119.178 119.070 0.230 0.000 2.321 342 H HA -0.111 4.442 4.556 -0.005 0.000 0.300 342 H C 2.097 177.691 175.328 0.444 0.000 1.087 342 H CA 1.737 57.947 56.048 0.271 0.000 1.319 342 H CB -0.217 29.727 29.762 0.304 0.000 1.379 342 H HN 0.182 nan 8.280 nan 0.000 0.501 343 G N -0.711 108.306 108.800 0.361 0.000 2.421 343 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.216 343 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.216 343 G C 1.599 176.680 174.900 0.303 0.000 1.171 343 G CA 0.866 46.165 45.100 0.331 0.000 0.775 343 G HN 0.528 nan 8.290 nan 0.000 0.543 344 Y N 0.250 120.627 120.300 0.127 0.000 2.165 344 Y HA -0.207 4.340 4.550 -0.006 0.000 0.286 344 Y C 2.445 178.370 175.900 0.043 0.000 1.155 344 Y CA 1.405 59.550 58.100 0.075 0.000 1.164 344 Y CB -0.550 37.938 38.460 0.047 0.000 0.978 344 Y HN 0.293 nan 8.280 nan 0.000 0.513 345 Y N -0.063 120.193 120.300 -0.073 0.000 2.256 345 Y HA -0.264 4.283 4.550 -0.006 0.000 0.288 345 Y C 2.016 177.627 175.900 -0.481 0.000 1.155 345 Y CA 2.197 60.114 58.100 -0.304 0.000 1.203 345 Y CB -0.518 37.724 38.460 -0.364 0.000 0.980 345 Y HN 0.238 nan 8.280 nan 0.000 0.530 346 H N -0.631 118.319 119.070 -0.200 0.000 2.517 346 H HA 0.155 4.708 4.556 -0.005 0.000 0.282 346 H C -0.277 174.900 175.328 -0.250 0.000 1.023 346 H CA -0.067 55.810 56.048 -0.285 0.000 1.169 346 H CB 0.033 29.763 29.762 -0.053 0.000 1.454 346 H HN 0.148 nan 8.280 nan 0.000 0.556 347 L N 1.785 122.891 121.223 -0.196 0.000 2.292 347 L HA 0.213 4.550 4.340 -0.005 0.000 0.284 347 L C 0.159 176.836 176.870 -0.323 0.000 1.065 347 L CA -0.477 54.257 54.840 -0.178 0.000 0.806 347 L CB 0.873 42.856 42.059 -0.126 0.000 1.175 347 L HN -0.183 nan 8.230 nan 0.000 0.431 348 K N 3.387 123.610 120.400 -0.294 0.000 2.451 348 K HA 0.011 4.328 4.320 -0.005 0.000 0.280 348 K C 0.961 177.407 176.600 -0.257 0.000 1.020 348 K CA 0.394 56.490 56.287 -0.318 0.000 1.008 348 K CB 0.617 32.934 32.500 -0.305 0.000 0.917 348 K HN 0.749 nan 8.250 nan 0.000 0.478 349 Q N 1.081 120.726 119.800 -0.260 0.000 2.297 349 Q HA -0.076 4.261 4.340 -0.005 0.000 0.204 349 Q C -0.435 175.475 176.000 -0.150 0.000 0.962 349 Q CA 0.911 56.594 55.803 -0.199 0.000 0.879 349 Q CB 0.181 28.802 28.738 -0.195 0.000 0.947 349 Q HN 0.397 nan 8.270 nan 0.000 0.462 350 D N 1.867 122.169 120.400 -0.164 0.000 2.422 350 D HA 0.140 4.776 4.640 -0.005 0.000 0.227 350 D C -0.489 175.734 176.300 -0.128 0.000 1.190 350 D CA -0.011 53.908 54.000 -0.134 0.000 0.905 350 D CB 0.359 41.074 40.800 -0.141 0.000 1.034 350 D HN 0.303 nan 8.370 nan 0.000 0.507 351 N N -0.034 118.611 118.700 -0.092 0.000 2.900 351 N HA -0.176 4.561 4.740 -0.005 0.000 0.240 351 N C 0.821 176.284 175.510 -0.078 0.000 0.953 351 N CA 0.902 53.910 53.050 -0.070 0.000 0.950 351 N CB -0.778 37.667 38.487 -0.071 0.000 1.102 351 N HN 0.485 nan 8.380 nan 0.000 0.593 352 G N 0.151 108.885 108.800 -0.110 0.000 2.414 352 G HA2 0.406 4.363 3.960 -0.005 0.000 0.236 352 G HA3 0.406 4.363 3.960 -0.005 0.000 0.236 352 G C 0.157 175.043 174.900 -0.024 0.000 1.293 352 G CA 0.106 45.143 45.100 -0.106 0.000 0.869 352 G HN 0.118 nan 8.290 nan 0.000 0.556 356 I N 2.356 122.917 120.570 -0.015 0.000 2.607 356 I HA 0.659 4.825 4.170 -0.005 0.000 0.290 356 I C -1.447 174.643 176.117 -0.045 0.000 1.129 356 I CA -0.933 60.349 61.300 -0.031 0.000 1.042 356 I CB 1.817 39.800 38.000 -0.028 0.000 1.242 356 I HN 0.717 nan 8.210 nan 0.000 0.421 357 V N 8.461 128.348 119.914 -0.045 0.000 2.370 357 V HA 0.654 4.770 4.120 -0.005 0.000 0.279 357 V C -0.926 175.105 176.094 -0.104 0.000 1.029 357 V CA -0.057 62.225 62.300 -0.030 0.000 0.870 357 V CB 1.270 33.135 31.823 0.070 0.000 0.984 357 V HN 0.694 nan 8.190 nan 0.000 0.451 358 L N 6.521 127.679 121.223 -0.108 0.000 2.397 358 L HA 0.671 5.008 4.340 -0.005 0.000 0.251 358 L C -2.512 174.294 176.870 -0.107 0.000 1.064 358 L CA -2.120 52.632 54.840 -0.147 0.000 0.859 358 L CB 2.764 44.716 42.059 -0.179 0.000 1.468 358 L HN 0.393 nan 8.230 nan 0.000 0.411 359 P HA 0.136 nan 4.420 nan 0.000 0.274 359 P C -0.089 177.215 177.300 0.006 0.000 1.256 359 P CA -0.178 62.884 63.100 -0.065 0.000 0.795 359 P CB 0.373 32.068 31.700 -0.009 0.000 1.038 360 H N -0.150 118.903 119.070 -0.029 0.000 2.491 360 H HA -0.089 4.464 4.556 -0.005 0.000 0.290 360 H C 2.089 177.215 175.328 -0.336 0.000 1.050 360 H CA 0.608 56.645 56.048 -0.018 0.000 1.309 360 H CB -0.464 29.443 29.762 0.241 0.000 1.392 360 H HN 0.578 nan 8.280 nan 0.000 0.554 361 G N 1.345 109.944 108.800 -0.336 0.000 2.703 361 G HA2 -0.399 3.558 3.960 -0.005 0.000 0.222 361 G HA3 -0.399 3.558 3.960 -0.005 0.000 0.222 361 G C 1.896 176.351 174.900 -0.742 0.000 1.183 361 G CA 2.335 46.972 45.100 -0.771 0.000 0.775 361 G HN 0.434 nan 8.290 nan 0.000 0.615 362 V N -0.655 118.978 119.914 -0.468 0.000 2.660 362 V HA -0.102 4.014 4.120 -0.005 0.000 0.257 362 V C 2.644 178.608 176.094 -0.216 0.000 1.088 362 V CA 1.977 64.006 62.300 -0.451 0.000 1.106 362 V CB -0.577 30.696 31.823 -0.917 0.000 0.686 362 V HN 0.391 nan 8.190 nan 0.000 0.481 363 L N -0.602 120.485 121.223 -0.228 0.000 2.179 363 L HA 0.119 4.456 4.340 -0.005 0.000 0.208 363 L C 2.351 179.294 176.870 0.120 0.000 1.096 363 L CA 1.723 56.564 54.840 0.003 0.000 0.779 363 L CB -0.372 41.736 42.059 0.081 0.000 0.922 363 L HN 0.593 nan 8.230 nan 0.000 0.443 364 F N -2.429 117.591 119.950 0.117 0.000 2.778 364 F HA 0.361 4.885 4.527 -0.006 0.000 0.314 364 F C 1.078 176.943 175.800 0.108 0.000 1.073 364 F CA -1.067 57.000 58.000 0.112 0.000 1.218 364 F CB -0.395 38.657 39.000 0.087 0.000 1.037 364 F HN -0.332 nan 8.300 nan 0.000 0.594 365 R N 1.883 122.333 120.500 -0.083 0.000 2.698 365 R HA 0.366 4.702 4.340 -0.005 0.000 0.266 365 R C 0.714 177.094 176.300 0.132 0.000 1.026 365 R CA 0.582 56.735 56.100 0.088 0.000 1.102 365 R CB 0.148 30.425 30.300 -0.037 0.000 0.978 365 R HN 0.484 nan 8.270 nan 0.000 0.436 366 G N 0.964 109.844 108.800 0.134 0.000 2.702 366 G HA2 0.240 4.197 3.960 -0.005 0.000 0.254 366 G HA3 0.240 4.197 3.960 -0.005 0.000 0.254 366 G C -0.494 174.452 174.900 0.077 0.000 1.380 366 G CA -0.496 44.668 45.100 0.108 0.000 1.042 366 G HN 0.700 nan 8.290 nan 0.000 0.557 367 N N -1.704 117.032 118.700 0.061 0.000 1.673 367 N HA -0.271 4.466 4.740 -0.005 0.000 0.120 367 N C 1.694 177.222 175.510 0.030 0.000 0.843 367 N CA 1.398 54.474 53.050 0.042 0.000 0.859 367 N CB -1.289 37.224 38.487 0.043 0.000 0.883 367 N HN 1.240 nan 8.380 nan 0.000 0.676 368 A N 0.255 123.089 122.820 0.023 0.000 1.935 368 A HA -0.347 3.969 4.320 -0.005 0.000 0.224 368 A C 1.958 179.524 177.584 -0.030 0.000 1.324 368 A CA 3.050 55.091 52.037 0.007 0.000 0.686 368 A CB -0.925 18.090 19.000 0.026 0.000 0.837 368 A HN 0.710 nan 8.150 nan 0.000 0.481 369 E N -1.396 118.813 120.200 0.015 0.000 2.110 369 E HA -0.093 4.253 4.350 -0.005 0.000 0.193 369 E C 2.216 178.794 176.600 -0.037 0.000 0.988 369 E CA 0.717 57.131 56.400 0.023 0.000 0.804 369 E CB -0.420 29.419 29.700 0.230 0.000 0.745 369 E HN 0.667 nan 8.360 nan 0.000 0.458 370 G N 0.594 109.410 108.800 0.028 0.000 2.418 370 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.217 370 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.217 370 G C 1.627 176.504 174.900 -0.038 0.000 1.158 370 G CA 1.311 46.434 45.100 0.039 0.000 0.771 370 G HN 0.188 nan 8.290 nan 0.000 0.545 371 T N 1.328 115.846 114.554 -0.061 0.000 2.746 371 T HA -0.050 4.297 4.350 -0.005 0.000 0.267 371 T C 2.382 177.007 174.700 -0.126 0.000 1.039 371 T CA 1.019 63.071 62.100 -0.081 0.000 1.142 371 T CB -0.140 68.701 68.868 -0.045 0.000 0.866 371 T HN 0.260 nan 8.240 nan 0.000 0.444 372 I N 0.540 120.971 120.570 -0.231 0.000 2.202 372 I HA -0.141 4.026 4.170 -0.005 0.000 0.242 372 I C 2.820 178.694 176.117 -0.405 0.000 1.091 372 I CA 1.171 62.251 61.300 -0.368 0.000 1.368 372 I CB -0.362 37.159 38.000 -0.799 0.000 1.058 372 I HN 0.116 nan 8.210 nan 0.000 0.410 373 R N 1.518 121.764 120.500 -0.422 0.000 2.083 373 R HA -0.258 4.078 4.340 -0.005 0.000 0.237 373 R C 2.363 178.643 176.300 -0.034 0.000 1.137 373 R CA 1.998 58.027 56.100 -0.118 0.000 0.951 373 R CB -0.192 30.173 30.300 0.108 0.000 0.851 373 R HN 0.193 nan 8.270 nan 0.000 0.434 374 K N -0.265 120.075 120.400 -0.100 0.000 2.032 374 K HA -0.170 4.147 4.320 -0.005 0.000 0.209 374 K C 1.941 178.463 176.600 -0.130 0.000 1.048 374 K CA 1.691 57.819 56.287 -0.265 0.000 0.927 374 K CB -0.239 31.962 32.500 -0.498 0.000 0.712 374 K HN 0.291 nan 8.250 nan 0.000 0.441 375 A N 0.933 123.725 122.820 -0.047 0.000 1.933 375 A HA -0.148 4.169 4.320 -0.005 0.000 0.218 375 A C 2.006 179.692 177.584 0.171 0.000 1.175 375 A CA 1.152 53.231 52.037 0.070 0.000 0.628 375 A CB -0.530 18.571 19.000 0.168 0.000 0.814 375 A HN 0.298 nan 8.150 nan 0.000 0.444 376 L N -0.374 120.938 121.223 0.148 0.000 2.017 376 L HA -0.113 4.224 4.340 -0.005 0.000 0.208 376 L C 2.497 179.429 176.870 0.104 0.000 1.073 376 L CA 1.566 56.462 54.840 0.093 0.000 0.745 376 L CB -1.077 40.940 42.059 -0.070 0.000 0.894 376 L HN 0.401 nan 8.230 nan 0.000 0.432 377 L N -1.041 120.270 121.223 0.146 0.000 2.083 377 L HA -0.208 4.129 4.340 -0.005 0.000 0.209 377 L C 2.360 179.443 176.870 0.355 0.000 1.083 377 L CA 1.031 56.032 54.840 0.268 0.000 0.752 377 L CB -0.508 41.773 42.059 0.371 0.000 0.899 377 L HN 0.329 nan 8.230 nan 0.000 0.433 378 E N 0.341 120.711 120.200 0.283 0.000 2.204 378 E HA -0.239 4.107 4.350 -0.005 0.000 0.195 378 E C 1.385 177.988 176.600 0.005 0.000 0.990 378 E CA 1.337 57.838 56.400 0.168 0.000 0.821 378 E CB -0.004 29.766 29.700 0.118 0.000 0.750 378 E HN 0.646 nan 8.360 nan 0.000 0.477 379 E N -0.364 119.874 120.200 0.062 0.000 2.451 379 E HA 0.175 4.521 4.350 -0.005 0.000 0.194 379 E C 0.803 177.441 176.600 0.062 0.000 1.027 379 E CA 0.289 56.717 56.400 0.046 0.000 0.914 379 E CB 0.417 30.176 29.700 0.098 0.000 1.054 379 E HN 0.124 nan 8.360 nan 0.000 0.461 380 G N 1.017 109.855 108.800 0.062 0.000 2.258 380 G HA2 -0.401 3.556 3.960 -0.005 0.000 0.274 380 G HA3 -0.401 3.556 3.960 -0.005 0.000 0.274 380 G C 0.979 175.923 174.900 0.075 0.000 1.021 380 G CA 0.401 45.542 45.100 0.068 0.000 0.798 380 G HN 0.587 nan 8.290 nan 0.000 0.507 381 A N -0.835 122.020 122.820 0.059 0.000 1.969 381 A HA 0.333 4.650 4.320 -0.005 0.000 0.218 381 A C 1.360 178.907 177.584 -0.061 0.000 1.169 381 A CA 1.167 53.188 52.037 -0.027 0.000 0.635 381 A CB 0.023 18.797 19.000 -0.377 0.000 0.810 381 A HN 0.821 nan 8.150 nan 0.000 0.445 382 I N 0.655 121.201 120.570 -0.039 0.000 2.281 382 I HA 0.062 4.229 4.170 -0.005 0.000 0.293 382 I C 0.935 177.032 176.117 -0.033 0.000 1.085 382 I CA -0.184 61.087 61.300 -0.049 0.000 1.257 382 I CB 0.936 38.902 38.000 -0.057 0.000 1.430 382 I HN 0.335 nan 8.210 nan 0.000 0.489 383 D N 3.973 124.370 120.400 -0.005 0.000 2.149 383 D HA -0.024 4.612 4.640 -0.005 0.000 0.206 383 D C 0.171 176.474 176.300 0.004 0.000 0.967 383 D CA 1.147 55.159 54.000 0.019 0.000 0.848 383 D CB 0.710 41.556 40.800 0.076 0.000 0.998 383 D HN 0.396 nan 8.370 nan 0.000 0.474 384 T N 0.210 114.764 114.554 0.000 0.000 2.933 384 T HA 0.431 4.778 4.350 -0.005 0.000 0.305 384 T C -0.907 173.693 174.700 -0.167 0.000 1.092 384 T CA -0.627 61.461 62.100 -0.019 0.000 1.008 384 T CB 2.812 71.831 68.868 0.251 0.000 1.102 384 T HN -0.225 nan 8.240 nan 0.000 0.469 385 V N 4.020 123.723 119.914 -0.352 0.000 2.407 385 V HA 0.537 4.653 4.120 -0.005 0.000 0.291 385 V C -0.524 175.451 176.094 -0.197 0.000 1.018 385 V CA -0.703 61.401 62.300 -0.326 0.000 0.842 385 V CB 1.189 32.682 31.823 -0.551 0.000 0.996 385 V HN 0.761 nan 8.190 nan 0.000 0.426 386 I N 3.979 124.487 120.570 -0.104 0.000 2.362 386 I HA 0.556 4.723 4.170 -0.005 0.000 0.289 386 I C 0.831 176.942 176.117 -0.011 0.000 0.994 386 I CA -0.407 60.852 61.300 -0.068 0.000 1.158 386 I CB 1.877 39.850 38.000 -0.044 0.000 1.315 386 I HN 0.690 nan 8.210 nan 0.000 0.451 387 G N 7.360 116.160 108.800 0.001 0.000 2.320 387 G HA2 0.583 4.540 3.960 -0.005 0.000 0.300 387 G HA3 0.583 4.540 3.960 -0.005 0.000 0.300 387 G C -0.412 174.558 174.900 0.117 0.000 1.126 387 G CA -0.410 44.739 45.100 0.081 0.000 0.896 387 G HN 0.425 nan 8.290 nan 0.000 0.436 388 L N 3.384 124.703 121.223 0.160 0.000 2.399 388 L HA 0.346 4.683 4.340 -0.005 0.000 0.265 388 L C -1.898 175.034 176.870 0.104 0.000 1.089 388 L CA -1.994 52.919 54.840 0.122 0.000 0.802 388 L CB 1.948 44.080 42.059 0.122 0.000 1.180 388 L HN 0.289 nan 8.230 nan 0.000 0.454 389 P HA 0.041 nan 4.420 nan 0.000 0.269 389 P C -0.775 176.454 177.300 -0.119 0.000 1.217 389 P CA -0.155 62.916 63.100 -0.049 0.000 0.783 389 P CB 0.557 32.172 31.700 -0.140 0.000 0.898 390 A N 2.000 124.703 122.820 -0.194 0.000 2.313 390 A HA 0.214 4.530 4.320 -0.005 0.000 0.261 390 A C 0.764 178.219 177.584 -0.215 0.000 1.090 390 A CA -0.294 51.649 52.037 -0.155 0.000 0.807 390 A CB -0.717 18.208 19.000 -0.126 0.000 1.055 390 A HN 0.811 nan 8.150 nan 0.000 0.492 391 N N -1.081 117.547 118.700 -0.120 0.000 2.725 391 N HA -0.197 4.540 4.740 -0.005 0.000 0.251 391 N C 0.411 175.867 175.510 -0.090 0.000 1.031 391 N CA 0.840 53.832 53.050 -0.097 0.000 0.720 391 N CB -0.764 37.649 38.487 -0.124 0.000 0.930 391 N HN 0.740 nan 8.380 nan 0.000 0.543 392 I N -4.382 116.160 120.570 -0.047 0.000 3.939 392 I HA 0.313 4.480 4.170 -0.005 0.000 0.313 392 I C 0.335 176.343 176.117 -0.182 0.000 1.274 392 I CA -0.148 61.089 61.300 -0.105 0.000 1.301 392 I CB -0.017 37.883 38.000 -0.166 0.000 1.105 392 I HN -0.130 nan 8.210 nan 0.000 0.427 393 F N 0.954 120.799 119.950 -0.174 0.000 2.380 393 F HA 0.383 4.907 4.527 -0.005 0.000 0.325 393 F C 0.915 176.598 175.800 -0.194 0.000 1.136 393 F CA -0.420 57.393 58.000 -0.312 0.000 1.171 393 F CB 0.532 39.381 39.000 -0.252 0.000 1.230 393 F HN -0.183 nan 8.300 nan 0.000 0.554 394 F N -0.078 119.865 119.950 -0.011 0.000 2.293 394 F HA -0.018 4.506 4.527 -0.004 0.000 0.297 394 F C 1.478 177.116 175.800 -0.270 0.000 1.089 394 F CA 0.581 58.502 58.000 -0.131 0.000 1.377 394 F CB -1.168 37.757 39.000 -0.125 0.000 1.051 394 F HN 0.345 nan 8.300 nan 0.000 0.511 395 N N -1.263 117.183 118.700 -0.423 0.000 2.270 395 N HA 0.100 4.837 4.740 -0.005 0.000 0.198 395 N C 0.012 175.158 175.510 -0.607 0.000 1.117 395 N CA 0.288 52.860 53.050 -0.797 0.000 0.845 395 N CB 0.646 38.019 38.487 -1.856 0.000 0.980 395 N HN 0.087 nan 8.380 nan 0.000 0.486 396 T N -1.558 112.788 114.554 -0.346 0.000 2.957 396 T HA 0.229 4.576 4.350 -0.005 0.000 0.336 396 T C -0.137 174.493 174.700 -0.118 0.000 1.462 396 T CA -0.650 61.323 62.100 -0.212 0.000 1.073 396 T CB 0.751 69.399 68.868 -0.367 0.000 1.319 396 T HN -0.008 nan 8.240 nan 0.000 0.485 397 S N 2.909 118.563 115.700 -0.077 0.000 2.556 397 S HA 0.274 4.740 4.470 -0.005 0.000 0.216 397 S C 1.030 175.592 174.600 -0.064 0.000 0.970 397 S CA -0.376 57.791 58.200 -0.055 0.000 0.912 397 S CB -0.945 62.231 63.200 -0.040 0.000 0.790 397 S HN 0.837 nan 8.310 nan 0.000 0.504 398 I N 0.479 120.998 120.570 -0.085 0.000 2.836 398 I HA 0.409 4.575 4.170 -0.005 0.000 0.285 398 I C -2.519 173.521 176.117 -0.129 0.000 1.174 398 I CA -1.953 59.286 61.300 -0.101 0.000 1.405 398 I CB 0.085 38.025 38.000 -0.100 0.000 1.385 398 I HN -0.086 nan 8.210 nan 0.000 0.594 399 P HA 0.254 nan 4.420 nan 0.000 0.282 399 P C -0.713 176.385 177.300 -0.337 0.000 1.249 399 P CA -0.155 62.845 63.100 -0.166 0.000 0.806 399 P CB 1.500 33.133 31.700 -0.111 0.000 0.984 400 T N -1.613 112.883 114.554 -0.097 0.000 2.807 400 T HA 0.644 4.991 4.350 -0.005 0.000 0.277 400 T C -0.481 174.357 174.700 0.230 0.000 1.006 400 T CA -0.742 61.332 62.100 -0.043 0.000 1.006 400 T CB 1.383 70.226 68.868 -0.042 0.000 1.274 400 T HN 0.448 nan 8.240 nan 0.000 0.569 401 T N -0.095 114.574 114.554 0.193 0.000 2.912 401 T HA 0.577 4.924 4.350 -0.005 0.000 0.299 401 T C -1.492 173.235 174.700 0.046 0.000 1.052 401 T CA -0.567 61.619 62.100 0.144 0.000 0.996 401 T CB 1.373 70.310 68.868 0.114 0.000 1.070 401 T HN 0.606 nan 8.240 nan 0.000 0.465 402 V N 6.360 126.287 119.914 0.021 0.000 2.370 402 V HA 0.522 4.638 4.120 -0.005 0.000 0.279 402 V C -0.067 176.001 176.094 -0.042 0.000 1.029 402 V CA -0.629 61.665 62.300 -0.010 0.000 0.870 402 V CB 1.042 32.857 31.823 -0.014 0.000 0.984 402 V HN 0.760 nan 8.190 nan 0.000 0.451 403 I N 5.913 126.452 120.570 -0.052 0.000 2.377 403 I HA 0.458 4.625 4.170 -0.005 0.000 0.293 403 I C -0.651 175.442 176.117 -0.040 0.000 0.987 403 I CA -0.597 60.664 61.300 -0.066 0.000 1.185 403 I CB 1.771 39.721 38.000 -0.084 0.000 1.341 403 I HN 0.307 nan 8.210 nan 0.000 0.455 404 I N 7.110 127.665 120.570 -0.025 0.000 2.354 404 I HA 0.425 4.592 4.170 -0.005 0.000 0.292 404 I C -0.300 175.841 176.117 0.040 0.000 0.989 404 I CA -0.551 60.759 61.300 0.018 0.000 1.188 404 I CB 1.227 39.264 38.000 0.062 0.000 1.342 404 I HN 0.348 nan 8.210 nan 0.000 0.457 405 L N 7.025 128.291 121.223 0.071 0.000 2.354 405 L HA 0.590 4.927 4.340 -0.005 0.000 0.269 405 L C -0.190 176.787 176.870 0.178 0.000 1.005 405 L CA -0.376 54.526 54.840 0.104 0.000 0.819 405 L CB 1.853 43.970 42.059 0.097 0.000 1.311 405 L HN 0.460 nan 8.230 nan 0.000 0.423 406 K N 1.779 122.301 120.400 0.204 0.000 2.523 406 K HA 0.556 4.873 4.320 -0.005 0.000 0.257 406 K C -1.347 175.376 176.600 0.206 0.000 0.932 406 K CA -1.019 55.369 56.287 0.168 0.000 0.812 406 K CB 2.757 35.316 32.500 0.099 0.000 1.326 406 K HN 0.361 nan 8.250 nan 0.000 0.433 407 K N 0.859 121.325 120.400 0.111 0.000 2.139 407 K HA 0.322 4.639 4.320 -0.005 0.000 0.243 407 K C -0.177 176.434 176.600 0.019 0.000 0.983 407 K CA -0.669 55.663 56.287 0.073 0.000 0.890 407 K CB 0.796 33.240 32.500 -0.094 0.000 1.090 407 K HN 0.685 nan 8.250 nan 0.000 0.445 408 N N 0.875 119.584 118.700 0.014 0.000 2.714 408 N HA -0.234 4.503 4.740 -0.005 0.000 0.250 408 N C -0.960 174.543 175.510 -0.012 0.000 1.117 408 N CA 0.286 53.327 53.050 -0.014 0.000 0.719 408 N CB -0.831 37.629 38.487 -0.045 0.000 1.081 408 N HN 0.358 nan 8.380 nan 0.000 0.557 409 R N -0.039 120.465 120.500 0.006 0.000 2.594 409 R HA 0.140 4.477 4.340 -0.005 0.000 0.272 409 R C 1.382 177.672 176.300 -0.018 0.000 1.074 409 R CA 0.162 56.260 56.100 -0.003 0.000 1.105 409 R CB 0.456 30.762 30.300 0.009 0.000 1.008 409 R HN 0.057 nan 8.270 nan 0.000 0.472 410 T N 0.990 115.529 114.554 -0.024 0.000 2.851 410 T HA -0.030 4.317 4.350 -0.005 0.000 0.262 410 T C 0.312 174.993 174.700 -0.032 0.000 1.043 410 T CA 0.984 63.066 62.100 -0.031 0.000 1.140 410 T CB 0.000 68.851 68.868 -0.030 0.000 0.872 410 T HN 0.437 nan 8.240 nan 0.000 0.446 411 N N 1.821 120.507 118.700 -0.023 0.000 2.419 411 N HA 0.261 4.998 4.740 -0.005 0.000 0.264 411 N C 0.169 175.679 175.510 0.001 0.000 1.031 411 N CA -0.122 52.920 53.050 -0.014 0.000 0.951 411 N CB 0.806 39.285 38.487 -0.013 0.000 1.101 411 N HN 0.139 nan 8.380 nan 0.000 0.488 412 R N 0.955 121.457 120.500 0.003 0.000 2.788 412 R HA 0.035 4.371 4.340 -0.005 0.000 0.264 412 R C -0.452 175.948 176.300 0.165 0.000 1.267 412 R CA -0.282 55.843 56.100 0.042 0.000 1.213 412 R CB -0.458 29.774 30.300 -0.113 0.000 1.256 412 R HN 0.633 nan 8.270 nan 0.000 0.556 413 D N -0.962 119.504 120.400 0.111 0.000 2.340 413 D HA 0.225 4.862 4.640 -0.005 0.000 0.251 413 D C -0.164 176.183 176.300 0.077 0.000 1.080 413 D CA -0.636 53.439 54.000 0.125 0.000 0.971 413 D CB 1.235 42.085 40.800 0.083 0.000 1.137 413 D HN -0.291 nan 8.370 nan 0.000 0.475 414 V N 0.840 120.792 119.914 0.063 0.000 2.487 414 V HA 0.208 4.325 4.120 -0.005 0.000 0.298 414 V C -1.286 174.772 176.094 -0.060 0.000 1.028 414 V CA -1.000 61.249 62.300 -0.085 0.000 0.860 414 V CB 1.192 32.867 31.823 -0.247 0.000 0.991 414 V HN 0.553 nan 8.190 nan 0.000 0.427 415 Y N 5.533 125.680 120.300 -0.255 0.000 2.367 415 Y HA 0.646 5.193 4.550 -0.005 0.000 0.342 415 Y C -0.798 174.952 175.900 -0.251 0.000 0.979 415 Y CA -1.446 56.563 58.100 -0.151 0.000 1.161 415 Y CB 0.785 39.181 38.460 -0.106 0.000 1.155 415 Y HN 0.502 nan 8.280 nan 0.000 0.503 416 F N 6.648 126.339 119.950 -0.432 0.000 2.404 416 F HA 0.543 5.066 4.527 -0.006 0.000 0.339 416 F C -0.283 175.150 175.800 -0.611 0.000 1.105 416 F CA -0.690 57.072 58.000 -0.397 0.000 1.087 416 F CB 1.033 39.915 39.000 -0.197 0.000 1.143 416 F HN 0.248 nan 8.300 nan 0.000 0.491 417 I N 2.600 122.973 120.570 -0.328 0.000 2.468 417 I HA 0.165 4.332 4.170 -0.005 0.000 0.285 417 I C -1.095 174.823 176.117 -0.332 0.000 1.039 417 I CA -0.685 60.313 61.300 -0.502 0.000 1.074 417 I CB 1.751 39.446 38.000 -0.509 0.000 1.228 417 I HN 0.414 nan 8.210 nan 0.000 0.436 418 D N 6.224 126.429 120.400 -0.325 0.000 2.441 418 D HA 0.389 5.026 4.640 -0.005 0.000 0.221 418 D C 0.394 176.690 176.300 -0.007 0.000 1.156 418 D CA -0.175 53.768 54.000 -0.094 0.000 0.896 418 D CB 1.403 42.207 40.800 0.007 0.000 1.028 418 D HN 0.617 nan 8.370 nan 0.000 0.509 419 A N 2.757 125.610 122.820 0.055 0.000 2.610 419 A HA 0.136 4.453 4.320 -0.005 0.000 0.286 419 A C 1.706 179.420 177.584 0.218 0.000 1.306 419 A CA 0.075 52.264 52.037 0.253 0.000 0.942 419 A CB -0.305 18.830 19.000 0.226 0.000 1.112 419 A HN 0.469 nan 8.150 nan 0.000 0.527 420 S N -0.075 115.740 115.700 0.193 0.000 2.469 420 S HA -0.106 4.361 4.470 -0.005 0.000 0.238 420 S C 1.293 176.082 174.600 0.314 0.000 0.998 420 S CA 1.363 59.683 58.200 0.200 0.000 0.957 420 S CB -0.227 63.076 63.200 0.171 0.000 0.764 420 S HN 0.554 nan 8.310 nan 0.000 0.514 421 K N 0.617 121.183 120.400 0.278 0.000 2.358 421 K HA 0.206 4.523 4.320 -0.005 0.000 0.197 421 K C -0.213 176.392 176.600 0.008 0.000 1.025 421 K CA 0.006 56.417 56.287 0.208 0.000 1.104 421 K CB 0.384 32.944 32.500 0.100 0.000 0.855 421 K HN 0.222 nan 8.250 nan 0.000 0.531 422 E N 1.631 121.879 120.200 0.079 0.000 1.892 422 E HA 0.104 4.450 4.350 -0.005 0.000 0.271 422 E C -0.754 175.500 176.600 -0.577 0.000 1.146 422 E CA 0.017 56.267 56.400 -0.251 0.000 1.096 422 E CB -0.324 29.366 29.700 -0.016 0.000 1.155 422 E HN 0.135 nan 8.360 nan 0.000 0.458 423 F N -1.458 118.071 119.950 -0.702 0.000 2.719 423 F HA 0.491 5.014 4.527 -0.006 0.000 0.309 423 F C -1.088 174.671 175.800 -0.069 0.000 1.138 423 F CA -1.298 56.447 58.000 -0.426 0.000 0.943 423 F CB 1.175 40.075 39.000 -0.168 0.000 1.304 423 F HN -0.279 nan 8.300 nan 0.000 0.445 424 D N 1.330 121.871 120.400 0.235 0.000 2.228 424 D HA 0.358 4.995 4.640 -0.005 0.000 0.247 424 D C -0.961 175.501 176.300 0.270 0.000 0.995 424 D CA -0.558 53.541 54.000 0.165 0.000 0.903 424 D CB 1.987 42.892 40.800 0.176 0.000 1.205 424 D HN 0.421 nan 8.370 nan 0.000 0.459 425 K N 0.072 120.578 120.400 0.177 0.000 2.350 425 K HA 0.563 4.880 4.320 -0.005 0.000 0.279 425 K C 0.214 176.884 176.600 0.117 0.000 1.027 425 K CA -0.120 56.276 56.287 0.183 0.000 0.969 425 K CB 0.831 33.404 32.500 0.121 0.000 0.954 425 K HN 0.495 nan 8.250 nan 0.000 0.474 426 G N 1.751 110.608 108.800 0.095 0.000 3.176 426 G HA2 0.300 4.257 3.960 -0.005 0.000 0.272 426 G HA3 0.300 4.257 3.960 -0.005 0.000 0.272 426 G C -1.083 173.830 174.900 0.022 0.000 1.349 426 G CA -0.769 44.361 45.100 0.051 0.000 0.953 426 G HN 0.410 nan 8.290 nan 0.000 0.559 427 K N 1.298 121.695 120.400 -0.006 0.000 2.083 427 K HA 0.133 4.450 4.320 -0.005 0.000 0.246 427 K C -0.086 176.496 176.600 -0.030 0.000 1.160 427 K CA 0.062 56.334 56.287 -0.025 0.000 1.060 427 K CB -0.091 32.379 32.500 -0.050 0.000 1.417 427 K HN 0.597 nan 8.250 nan 0.000 0.329 428 N N 0.744 119.435 118.700 -0.014 0.000 2.948 428 N HA -0.182 4.554 4.740 -0.005 0.000 0.239 428 N C -0.849 174.654 175.510 -0.012 0.000 0.954 428 N CA 1.209 54.249 53.050 -0.017 0.000 0.941 428 N CB -0.294 38.174 38.487 -0.032 0.000 1.101 428 N HN 0.618 nan 8.380 nan 0.000 0.579 429 Q N -1.049 118.749 119.800 -0.003 0.000 2.626 429 Q HA 0.408 4.745 4.340 -0.005 0.000 0.300 429 Q C -1.297 174.709 176.000 0.010 0.000 0.988 429 Q CA -0.774 55.029 55.803 0.001 0.000 0.761 429 Q CB 1.474 30.230 28.738 0.030 0.000 1.494 429 Q HN 0.219 nan 8.270 nan 0.000 0.439 430 N N -0.013 118.670 118.700 -0.028 0.000 2.417 430 N HA 0.566 5.302 4.740 -0.005 0.000 0.300 430 N C -1.122 174.423 175.510 0.058 0.000 1.102 430 N CA -0.343 52.708 53.050 0.001 0.000 0.886 430 N CB 1.188 39.461 38.487 -0.356 0.000 1.203 430 N HN 0.219 nan 8.380 nan 0.000 0.496 434 D N 0.470 120.879 120.400 0.016 0.000 2.178 434 D HA 0.015 4.652 4.640 -0.005 0.000 0.201 434 D C 2.302 178.601 176.300 -0.003 0.000 0.980 434 D CA 1.874 55.886 54.000 0.020 0.000 0.842 434 D CB -0.585 40.227 40.800 0.021 0.000 0.948 434 D HN 0.760 nan 8.370 nan 0.000 0.472 435 A N 0.077 122.850 122.820 -0.078 0.000 1.930 435 A HA -0.193 4.124 4.320 -0.005 0.000 0.217 435 A C 1.843 179.399 177.584 -0.047 0.000 1.175 435 A CA 1.437 53.412 52.037 -0.102 0.000 0.627 435 A CB -0.865 18.015 19.000 -0.200 0.000 0.815 435 A HN 0.370 nan 8.150 nan 0.000 0.443 436 H N -0.773 118.315 119.070 0.031 0.000 2.357 436 H HA -0.063 4.489 4.556 -0.006 0.000 0.301 436 H C 1.915 177.288 175.328 0.076 0.000 1.082 436 H CA 1.139 57.218 56.048 0.052 0.000 1.342 436 H CB 0.008 29.813 29.762 0.070 0.000 1.389 436 H HN 0.350 nan 8.280 nan 0.000 0.511 437 I N 0.857 121.536 120.570 0.183 0.000 2.252 437 I HA -0.183 3.984 4.170 -0.005 0.000 0.245 437 I C 2.363 178.537 176.117 0.094 0.000 1.102 437 I CA 1.214 62.581 61.300 0.111 0.000 1.385 437 I CB -0.886 37.144 38.000 0.050 0.000 1.064 437 I HN 0.304 nan 8.210 nan 0.000 0.414 438 E N 1.380 121.625 120.200 0.075 0.000 2.110 438 E HA -0.241 4.106 4.350 -0.005 0.000 0.193 438 E C 2.216 178.879 176.600 0.104 0.000 0.988 438 E CA 1.389 57.830 56.400 0.068 0.000 0.804 438 E CB -0.114 29.610 29.700 0.041 0.000 0.745 438 E HN 0.351 nan 8.360 nan 0.000 0.458 439 K N -0.022 120.449 120.400 0.118 0.000 2.057 439 K HA -0.109 4.208 4.320 -0.005 0.000 0.207 439 K C 2.049 178.825 176.600 0.293 0.000 1.049 439 K CA 1.560 57.931 56.287 0.140 0.000 0.931 439 K CB -0.177 32.356 32.500 0.055 0.000 0.714 439 K HN 0.176 nan 8.250 nan 0.000 0.440 440 I N 1.078 121.841 120.570 0.323 0.000 2.179 440 I HA -0.292 3.875 4.170 -0.005 0.000 0.242 440 I C 2.400 178.677 176.117 0.266 0.000 1.088 440 I CA 0.939 62.444 61.300 0.342 0.000 1.357 440 I CB -0.236 37.902 38.000 0.229 0.000 1.051 440 I HN 0.255 nan 8.210 nan 0.000 0.409 441 L N 0.780 122.114 121.223 0.185 0.000 2.042 441 L HA -0.262 4.075 4.340 -0.005 0.000 0.210 441 L C 2.352 179.364 176.870 0.237 0.000 1.076 441 L CA 1.717 56.662 54.840 0.174 0.000 0.749 441 L CB -0.551 41.562 42.059 0.090 0.000 0.893 441 L HN 0.378 nan 8.230 nan 0.000 0.432 442 N N 0.135 118.955 118.700 0.199 0.000 2.120 442 N HA -0.158 4.579 4.740 -0.005 0.000 0.188 442 N C 1.776 177.413 175.510 0.212 0.000 1.024 442 N CA 1.519 54.674 53.050 0.175 0.000 0.852 442 N CB -0.298 38.273 38.487 0.140 0.000 1.003 442 N HN 0.381 nan 8.380 nan 0.000 0.424 443 A N 0.422 123.430 122.820 0.313 0.000 1.858 443 A HA -0.198 4.119 4.320 -0.005 0.000 0.216 443 A C 2.178 179.976 177.584 0.357 0.000 1.190 443 A CA 1.310 53.578 52.037 0.385 0.000 0.617 443 A CB -1.194 18.101 19.000 0.492 0.000 0.827 443 A HN 0.418 nan 8.150 nan 0.000 0.443 444 Y N 1.003 121.459 120.300 0.260 0.000 2.151 444 Y HA -0.271 4.276 4.550 -0.005 0.000 0.284 444 Y C 2.172 178.071 175.900 -0.001 0.000 1.166 444 Y CA 2.451 60.657 58.100 0.176 0.000 1.163 444 Y CB -0.249 38.288 38.460 0.128 0.000 0.974 444 Y HN 0.294 nan 8.280 nan 0.000 0.511 445 K N -0.346 120.055 120.400 0.001 0.000 2.148 445 K HA -0.126 4.191 4.320 -0.005 0.000 0.204 445 K C 2.348 178.830 176.600 -0.197 0.000 1.050 445 K CA 1.480 57.695 56.287 -0.119 0.000 0.942 445 K CB -0.221 32.304 32.500 0.041 0.000 0.724 445 K HN 0.491 nan 8.250 nan 0.000 0.446 446 S N 0.188 115.793 115.700 -0.157 0.000 2.421 446 S HA -0.001 4.465 4.470 -0.005 0.000 0.224 446 S C 0.717 175.105 174.600 -0.354 0.000 1.035 446 S CA -0.115 57.982 58.200 -0.172 0.000 0.953 446 S CB -0.020 63.153 63.200 -0.045 0.000 0.810 446 S HN 0.220 nan 8.310 nan 0.000 0.497 447 R N 1.506 121.572 120.500 -0.723 0.000 3.525 447 R HA -0.112 4.225 4.340 -0.005 0.000 0.276 447 R C -1.136 174.784 176.300 -0.633 0.000 1.116 447 R CA 0.996 56.279 56.100 -1.362 0.000 0.745 447 R CB -2.050 27.754 30.300 -0.826 0.000 1.185 447 R HN 0.695 nan 8.270 nan 0.000 0.454 448 E N 0.368 120.438 120.200 -0.217 0.000 2.207 448 E HA 0.194 4.541 4.350 -0.005 0.000 0.270 448 E C -0.728 176.036 176.600 0.273 0.000 0.927 448 E CA -1.088 55.345 56.400 0.054 0.000 0.799 448 E CB 1.220 30.944 29.700 0.040 0.000 1.172 448 E HN 0.001 nan 8.360 nan 0.000 0.404 449 D N 1.704 122.232 120.400 0.212 0.000 2.458 449 D HA 0.169 4.806 4.640 -0.005 0.000 0.243 449 D C -0.559 175.873 176.300 0.220 0.000 1.146 449 D CA 0.623 54.765 54.000 0.238 0.000 0.877 449 D CB 0.439 41.361 40.800 0.205 0.000 1.176 449 D HN 0.222 nan 8.370 nan 0.000 0.461 450 I N 1.415 122.132 120.570 0.245 0.000 2.533 450 I HA 0.125 4.292 4.170 -0.005 0.000 0.290 450 I C -0.169 176.082 176.117 0.224 0.000 1.056 450 I CA -1.124 60.323 61.300 0.245 0.000 1.057 450 I CB 2.027 40.243 38.000 0.361 0.000 1.240 450 I HN 0.201 nan 8.210 nan 0.000 0.423 451 D N 6.434 126.932 120.400 0.164 0.000 2.662 451 D HA -0.095 4.542 4.640 -0.005 0.000 0.233 451 D C 0.346 176.739 176.300 0.156 0.000 1.129 451 D CA 1.001 55.078 54.000 0.129 0.000 0.851 451 D CB 0.366 41.218 40.800 0.086 0.000 1.152 451 D HN 0.489 nan 8.370 nan 0.000 0.507 452 K N 2.046 122.526 120.400 0.133 0.000 2.975 452 K HA -0.275 4.042 4.320 -0.005 0.000 0.257 452 K C -0.047 176.704 176.600 0.252 0.000 1.005 452 K CA 0.591 56.961 56.287 0.139 0.000 0.738 452 K CB -0.939 31.621 32.500 0.100 0.000 1.236 452 K HN 0.521 nan 8.250 nan 0.000 0.483 453 F N -1.737 118.246 119.950 0.055 0.000 2.411 453 F HA 0.385 4.909 4.527 -0.005 0.000 0.286 453 F C -0.214 175.613 175.800 0.044 0.000 0.858 453 F CA 0.540 58.574 58.000 0.056 0.000 1.080 453 F CB 0.881 39.921 39.000 0.067 0.000 0.961 453 F HN -0.015 nan 8.300 nan 0.000 0.742 454 A N -0.400 122.432 122.820 0.019 0.000 2.539 454 A HA 0.680 4.996 4.320 -0.005 0.000 0.296 454 A C -2.011 175.621 177.584 0.080 0.000 1.073 454 A CA -0.297 51.644 52.037 -0.161 0.000 0.700 454 A CB 0.922 19.788 19.000 -0.223 0.000 1.296 454 A HN 0.455 nan 8.150 nan 0.000 0.405 455 H N 0.437 119.451 119.070 -0.092 0.000 3.042 455 H HA 0.532 5.085 4.556 -0.006 0.000 0.345 455 H C -1.978 173.499 175.328 0.249 0.000 1.052 455 H CA -0.453 55.664 56.048 0.115 0.000 1.311 455 H CB 1.217 31.038 29.762 0.098 0.000 1.810 455 H HN 0.695 nan 8.280 nan 0.000 0.505 456 L N 4.827 125.931 121.223 -0.199 0.000 2.261 456 L HA 0.701 5.038 4.340 -0.005 0.000 0.289 456 L C -0.530 176.160 176.870 -0.301 0.000 1.059 456 L CA -0.067 54.767 54.840 -0.011 0.000 0.816 456 L CB 0.152 42.234 42.059 0.038 0.000 1.191 456 L HN 0.761 nan 8.230 nan 0.000 0.431 457 A N 3.955 126.803 122.820 0.047 0.000 2.290 457 A HA 0.661 4.977 4.320 -0.005 0.000 0.310 457 A C 0.254 177.937 177.584 0.164 0.000 1.202 457 A CA -0.123 52.034 52.037 0.199 0.000 0.837 457 A CB 0.425 19.673 19.000 0.413 0.000 1.139 457 A HN 0.852 nan 8.150 nan 0.000 0.509 458 S N 1.612 117.406 115.700 0.157 0.000 2.624 458 S HA 0.336 4.803 4.470 -0.005 0.000 0.263 458 S C 0.759 175.476 174.600 0.196 0.000 1.287 458 S CA -0.083 58.211 58.200 0.157 0.000 0.990 458 S CB 0.173 63.451 63.200 0.131 0.000 0.950 458 S HN 0.811 nan 8.310 nan 0.000 0.561 459 F N 1.304 121.300 119.950 0.077 0.000 2.171 459 F HA -0.013 4.510 4.527 -0.005 0.000 0.300 459 F C 2.401 178.239 175.800 0.063 0.000 1.090 459 F CA 2.050 60.099 58.000 0.082 0.000 1.293 459 F CB -0.519 38.527 39.000 0.077 0.000 1.013 459 F HN 0.815 nan 8.300 nan 0.000 0.486 460 E N 0.703 120.959 120.200 0.094 0.000 2.110 460 E HA -0.259 4.088 4.350 -0.005 0.000 0.193 460 E C 2.155 178.707 176.600 -0.080 0.000 0.988 460 E CA 1.795 58.187 56.400 -0.013 0.000 0.804 460 E CB -0.488 29.250 29.700 0.062 0.000 0.745 460 E HN 0.623 nan 8.360 nan 0.000 0.458 461 E N -0.193 120.010 120.200 0.005 0.000 2.077 461 E HA -0.174 4.173 4.350 -0.005 0.000 0.193 461 E C 2.152 178.755 176.600 0.005 0.000 0.989 461 E CA 1.370 57.792 56.400 0.037 0.000 0.800 461 E CB -0.203 29.600 29.700 0.172 0.000 0.746 461 E HN 0.383 nan 8.360 nan 0.000 0.452 462 I N 0.513 121.074 120.570 -0.016 0.000 2.208 462 I HA -0.284 3.883 4.170 -0.005 0.000 0.245 462 I C 2.399 178.266 176.117 -0.416 0.000 1.097 462 I CA 0.805 62.058 61.300 -0.078 0.000 1.363 462 I CB -0.187 37.726 38.000 -0.145 0.000 1.051 462 I HN 0.075 nan 8.210 nan 0.000 0.413 463 V N 0.541 120.063 119.914 -0.654 0.000 2.343 463 V HA -0.280 3.837 4.120 -0.005 0.000 0.247 463 V C 2.194 178.005 176.094 -0.472 0.000 1.051 463 V CA 1.906 63.714 62.300 -0.820 0.000 1.036 463 V CB -0.637 30.840 31.823 -0.576 0.000 0.654 463 V HN 0.437 nan 8.190 nan 0.000 0.451 464 E N -0.057 119.980 120.200 -0.272 0.000 2.409 464 E HA -0.106 4.241 4.350 -0.005 0.000 0.198 464 E C 1.441 177.940 176.600 -0.167 0.000 1.024 464 E CA 0.410 56.705 56.400 -0.174 0.000 0.861 464 E CB -0.080 29.550 29.700 -0.116 0.000 0.788 464 E HN 0.554 nan 8.360 nan 0.000 0.521 465 N N 0.865 119.452 118.700 -0.187 0.000 2.230 465 N HA -0.058 4.679 4.740 -0.005 0.000 0.202 465 N C -0.404 175.042 175.510 -0.107 0.000 1.119 465 N CA 0.239 53.205 53.050 -0.141 0.000 0.851 465 N CB 0.610 39.031 38.487 -0.110 0.000 0.990 465 N HN 0.045 nan 8.380 nan 0.000 0.497 466 D N 0.388 120.663 120.400 -0.208 0.000 2.723 466 D HA -0.241 4.396 4.640 -0.005 0.000 0.236 466 D C -0.606 175.703 176.300 0.015 0.000 1.138 466 D CA 0.575 54.490 54.000 -0.141 0.000 0.676 466 D CB -1.128 39.684 40.800 0.019 0.000 1.069 466 D HN 0.360 nan 8.370 nan 0.000 0.430 467 Y N -3.339 116.980 120.300 0.031 0.000 4.881 467 Y HA -0.322 4.224 4.550 -0.006 0.000 0.241 467 Y C 1.051 177.031 175.900 0.133 0.000 0.985 467 Y CA 0.901 59.040 58.100 0.065 0.000 1.976 467 Y CB -2.003 36.486 38.460 0.048 0.000 1.528 467 Y HN 0.300 nan 8.280 nan 0.000 0.581 468 N N 1.510 120.347 118.700 0.228 0.000 2.470 468 N HA 0.231 4.968 4.740 -0.005 0.000 0.268 468 N C 0.387 176.105 175.510 0.346 0.000 1.136 468 N CA 0.107 53.308 53.050 0.252 0.000 0.961 468 N CB 0.635 39.229 38.487 0.178 0.000 1.067 468 N HN 0.458 nan 8.380 nan 0.000 0.468 469 L N 2.675 124.114 121.223 0.359 0.000 2.741 469 L HA 0.225 4.561 4.340 -0.005 0.000 0.237 469 L C 0.841 177.980 176.870 0.447 0.000 1.178 469 L CA -0.276 54.834 54.840 0.449 0.000 0.973 469 L CB -0.463 41.790 42.059 0.324 0.000 1.255 469 L HN 0.533 nan 8.230 nan 0.000 0.498 470 N N 1.476 120.393 118.700 0.361 0.000 2.374 470 N HA -0.081 4.655 4.740 -0.005 0.000 0.269 470 N C 1.415 177.036 175.510 0.184 0.000 1.310 470 N CA -0.423 52.785 53.050 0.263 0.000 0.877 470 N CB 0.686 39.270 38.487 0.161 0.000 1.096 470 N HN 0.157 nan 8.380 nan 0.000 0.484 471 I N 5.631 126.279 120.570 0.129 0.000 2.113 471 I HA -0.248 3.919 4.170 -0.005 0.000 0.242 471 I C -0.728 175.379 176.117 -0.016 0.000 1.057 471 I CA 1.741 63.092 61.300 0.086 0.000 1.314 471 I CB -2.393 35.623 38.000 0.027 0.000 1.022 471 I HN 0.601 nan 8.210 nan 0.000 0.408 472 P HA -0.136 nan 4.420 nan 0.000 0.222 472 P C 1.565 178.751 177.300 -0.190 0.000 1.142 472 P CA 1.367 64.412 63.100 -0.091 0.000 0.788 472 P CB -0.156 31.501 31.700 -0.071 0.000 0.767 473 R N -2.541 117.795 120.500 -0.274 0.000 2.236 473 R HA -0.026 4.311 4.340 -0.005 0.000 0.208 473 R C 1.277 177.059 176.300 -0.863 0.000 1.036 473 R CA 1.086 56.855 56.100 -0.550 0.000 1.001 473 R CB -0.219 29.675 30.300 -0.677 0.000 0.896 473 R HN 0.358 nan 8.270 nan 0.000 0.464 474 Y N -1.723 118.300 120.300 -0.463 0.000 2.638 474 Y HA 0.223 4.770 4.550 -0.006 0.000 0.275 474 Y C 0.447 176.090 175.900 -0.429 0.000 1.122 474 Y CA -0.338 57.423 58.100 -0.565 0.000 1.266 474 Y CB 0.900 38.745 38.460 -1.026 0.000 1.317 474 Y HN -0.299 nan 8.280 nan 0.000 0.501 475 V N 1.508 121.341 119.914 -0.135 0.000 2.417 475 V HA 0.186 4.303 4.120 -0.005 0.000 0.291 475 V C -0.258 175.794 176.094 -0.071 0.000 1.024 475 V CA -1.189 61.072 62.300 -0.066 0.000 0.861 475 V CB 1.436 33.255 31.823 -0.006 0.000 0.985 475 V HN 0.083 nan 8.190 nan 0.000 0.436 476 D N 0.000 120.366 120.400 -0.057 0.000 6.856 476 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 476 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 476 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 476 D HN 0.000 nan 8.370 nan 0.000 0.683