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 2jjk_1_C DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXKKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.319 176.300 0.032 0.000 2.045 9 D CA 0.000 54.014 54.000 0.024 0.000 0.868 9 D CB 0.000 40.817 40.800 0.029 0.000 0.688 10 V N 2.318 122.252 119.914 0.033 0.000 2.557 10 V HA 0.136 4.255 4.120 -0.000 0.000 0.301 10 V C -0.217 175.919 176.094 0.069 0.000 1.026 10 V CA 0.605 62.931 62.300 0.043 0.000 1.137 10 V CB 0.335 32.181 31.823 0.039 0.000 0.917 10 V HN 0.467 nan 8.190 nan 0.000 0.484 11 N N 3.535 122.288 118.700 0.088 0.000 2.269 11 N HA 0.605 5.345 4.740 -0.000 0.000 0.304 11 N C -0.593 175.044 175.510 0.212 0.000 1.072 11 N CA -0.113 53.029 53.050 0.153 0.000 0.802 11 N CB 2.308 40.903 38.487 0.180 0.000 1.348 11 N HN 0.871 nan 8.380 nan 0.000 0.484 12 T N -0.213 114.488 114.554 0.245 0.000 2.932 12 T HA 0.302 4.652 4.350 -0.000 0.000 0.289 12 T C 1.323 176.172 174.700 0.248 0.000 1.039 12 T CA -0.722 61.533 62.100 0.257 0.000 1.024 12 T CB 1.327 70.285 68.868 0.150 0.000 1.090 12 T HN 0.227 nan 8.240 nan 0.000 0.496 13 L N 1.874 123.105 121.223 0.013 0.000 2.021 13 L HA -0.087 4.252 4.340 -0.000 0.000 0.215 13 L C 2.532 179.343 176.870 -0.098 0.000 1.074 13 L CA 2.478 57.040 54.840 -0.464 0.000 0.760 13 L CB -1.439 40.218 42.059 -0.671 0.000 0.889 13 L HN 0.988 nan 8.230 nan 0.000 0.433 14 T N -0.834 113.711 114.554 -0.015 0.000 2.746 14 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 14 T C 1.982 176.710 174.700 0.047 0.000 1.039 14 T CA 1.593 63.697 62.100 0.006 0.000 1.142 14 T CB -0.320 68.557 68.868 0.016 0.000 0.866 14 T HN 0.377 nan 8.240 nan 0.000 0.444 15 R N -0.059 120.497 120.500 0.092 0.000 2.075 15 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 15 R C 2.243 178.623 176.300 0.133 0.000 1.126 15 R CA 1.224 57.385 56.100 0.102 0.000 0.963 15 R CB -0.440 29.932 30.300 0.121 0.000 0.858 15 R HN 0.417 nan 8.270 nan 0.000 0.435 16 F N 0.594 120.580 119.950 0.061 0.000 2.113 16 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 16 F C 1.926 177.751 175.800 0.042 0.000 1.103 16 F CA 1.442 59.499 58.000 0.094 0.000 1.248 16 F CB -0.410 38.733 39.000 0.239 0.000 0.999 16 F HN -0.193 nan 8.300 nan 0.000 0.475 17 V N 0.593 120.582 119.914 0.124 0.000 2.255 17 V HA -0.366 3.754 4.120 -0.000 0.000 0.247 17 V C 2.444 178.478 176.094 -0.099 0.000 1.051 17 V CA 2.346 64.639 62.300 -0.012 0.000 1.018 17 V CB -0.650 31.177 31.823 0.007 0.000 0.641 17 V HN 0.492 nan 8.190 nan 0.000 0.445 18 M N -0.179 119.388 119.600 -0.055 0.000 2.149 18 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 18 M C 1.892 178.143 176.300 -0.081 0.000 1.064 18 M CA 1.918 57.185 55.300 -0.054 0.000 1.102 18 M CB -0.368 32.218 32.600 -0.024 0.000 1.369 18 M HN 0.272 nan 8.290 nan 0.000 0.408 19 E N -0.345 119.785 120.200 -0.117 0.000 2.158 19 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 19 E C 1.821 178.309 176.600 -0.185 0.000 0.982 19 E CA 0.960 57.283 56.400 -0.130 0.000 0.823 19 E CB -0.055 29.581 29.700 -0.108 0.000 0.766 19 E HN 0.435 nan 8.360 nan 0.000 0.468 20 E N -0.522 119.494 120.200 -0.308 0.000 2.106 20 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 20 E C 2.004 178.519 176.600 -0.141 0.000 0.984 20 E CA 1.082 57.318 56.400 -0.273 0.000 0.806 20 E CB -0.592 28.869 29.700 -0.397 0.000 0.750 20 E HN 0.374 nan 8.360 nan 0.000 0.458 21 G N 1.204 109.934 108.800 -0.117 0.000 2.418 21 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 21 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 21 G C 1.739 176.612 174.900 -0.046 0.000 1.158 21 G CA 0.524 45.586 45.100 -0.062 0.000 0.771 21 G HN 0.184 nan 8.290 nan 0.000 0.545 22 R N 0.222 120.690 120.500 -0.053 0.000 2.092 22 R HA 0.033 4.373 4.340 -0.000 0.000 0.231 22 R C 2.640 178.919 176.300 -0.035 0.000 1.119 22 R CA 1.194 57.271 56.100 -0.038 0.000 0.970 22 R CB -0.175 30.104 30.300 -0.036 0.000 0.864 22 R HN 0.284 nan 8.270 nan 0.000 0.440 23 K N 0.226 120.596 120.400 -0.050 0.000 2.097 23 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 23 K C 1.795 178.379 176.600 -0.027 0.000 1.049 23 K CA 1.427 57.690 56.287 -0.040 0.000 0.933 23 K CB -0.024 32.444 32.500 -0.055 0.000 0.717 23 K HN 0.118 nan 8.250 nan 0.000 0.442 24 A N 0.901 123.704 122.820 -0.027 0.000 2.238 24 A HA 0.006 4.326 4.320 -0.000 0.000 0.208 24 A C 0.072 177.655 177.584 -0.002 0.000 1.177 24 A CA 0.097 52.128 52.037 -0.010 0.000 0.804 24 A CB -0.371 18.625 19.000 -0.006 0.000 0.823 24 A HN 0.347 nan 8.150 nan 0.000 0.482 25 R N -1.615 118.881 120.500 -0.007 0.000 3.641 25 R HA -0.173 4.167 4.340 -0.000 0.000 0.286 25 R C 0.677 176.980 176.300 0.005 0.000 1.153 25 R CA 0.308 56.407 56.100 -0.002 0.000 0.775 25 R CB -2.515 27.785 30.300 0.000 0.000 1.215 25 R HN 0.611 nan 8.270 nan 0.000 0.474 26 G N -0.212 108.592 108.800 0.007 0.000 2.528 26 G HA2 0.297 4.257 3.960 -0.000 0.000 0.289 26 G HA3 0.297 4.257 3.960 -0.000 0.000 0.289 26 G C 1.095 176.006 174.900 0.019 0.000 1.192 26 G CA 0.053 45.165 45.100 0.020 0.000 0.921 26 G HN 0.243 nan 8.290 nan 0.000 0.512 27 T N -3.202 111.370 114.554 0.031 0.000 3.100 27 T HA 0.315 4.664 4.350 -0.000 0.000 0.253 27 T C 1.781 176.497 174.700 0.027 0.000 1.118 27 T CA 1.020 63.135 62.100 0.026 0.000 1.058 27 T CB 0.049 68.935 68.868 0.030 0.000 0.953 27 T HN 2.091 nan 8.240 nan 0.000 0.515 28 G N 1.259 110.079 108.800 0.032 0.000 2.176 28 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 28 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 28 G C 0.539 175.462 174.900 0.038 0.000 0.979 28 G CA 0.554 45.667 45.100 0.021 0.000 0.641 28 G HN 0.594 nan 8.290 nan 0.000 0.530 29 E N -0.476 119.777 120.200 0.087 0.000 2.110 29 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 29 E C 2.449 179.120 176.600 0.118 0.000 0.988 29 E CA 1.428 57.913 56.400 0.141 0.000 0.804 29 E CB -0.120 29.707 29.700 0.212 0.000 0.745 29 E HN 0.599 nan 8.360 nan 0.000 0.458 30 L N 0.564 121.824 121.223 0.063 0.000 2.093 30 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 30 L C 2.188 178.965 176.870 -0.155 0.000 1.085 30 L CA 1.866 56.575 54.840 -0.218 0.000 0.755 30 L CB -0.686 41.208 42.059 -0.275 0.000 0.904 30 L HN 0.078 nan 8.230 nan 0.000 0.435 31 T N -0.575 113.933 114.554 -0.077 0.000 2.684 31 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 31 T C 1.817 176.474 174.700 -0.072 0.000 1.036 31 T CA 1.970 64.027 62.100 -0.071 0.000 1.148 31 T CB -0.157 68.685 68.868 -0.043 0.000 0.863 31 T HN 0.501 nan 8.240 nan 0.000 0.436 32 Q N 0.214 119.989 119.800 -0.041 0.000 2.079 32 Q HA 0.038 4.378 4.340 -0.000 0.000 0.200 32 Q C 2.378 178.346 176.000 -0.053 0.000 0.974 32 Q CA 0.975 56.762 55.803 -0.026 0.000 0.840 32 Q CB -0.329 28.421 28.738 0.019 0.000 0.898 32 Q HN 0.436 nan 8.270 nan 0.000 0.430 33 L N 0.510 121.688 121.223 -0.075 0.000 1.989 33 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 33 L C 2.116 178.866 176.870 -0.199 0.000 1.071 33 L CA 1.339 56.100 54.840 -0.132 0.000 0.749 33 L CB -0.148 41.796 42.059 -0.191 0.000 0.890 33 L HN 0.278 nan 8.230 nan 0.000 0.431 34 L N -0.356 120.740 121.223 -0.213 0.000 2.093 34 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 34 L C 2.369 179.103 176.870 -0.227 0.000 1.085 34 L CA 0.909 55.595 54.840 -0.256 0.000 0.755 34 L CB -0.709 41.224 42.059 -0.211 0.000 0.904 34 L HN 0.387 nan 8.230 nan 0.000 0.435 35 N N -0.247 118.362 118.700 -0.152 0.000 2.069 35 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 35 N C 2.008 177.454 175.510 -0.107 0.000 1.031 35 N CA 1.647 54.630 53.050 -0.111 0.000 0.852 35 N CB -0.356 38.091 38.487 -0.067 0.000 1.018 35 N HN 0.150 nan 8.380 nan 0.000 0.423 36 S N 0.867 116.501 115.700 -0.109 0.000 2.399 36 S HA -0.079 4.390 4.470 -0.000 0.000 0.231 36 S C 1.903 176.413 174.600 -0.150 0.000 1.022 36 S CA 0.511 58.650 58.200 -0.102 0.000 0.983 36 S CB -0.200 62.947 63.200 -0.088 0.000 0.803 36 S HN 0.207 nan 8.310 nan 0.000 0.480 37 L N 1.044 122.128 121.223 -0.231 0.000 2.072 37 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 37 L C 2.518 179.238 176.870 -0.251 0.000 1.079 37 L CA 1.322 55.970 54.840 -0.319 0.000 0.752 37 L CB -0.830 40.910 42.059 -0.530 0.000 0.906 37 L HN 0.485 nan 8.230 nan 0.000 0.436 38 C N -0.867 118.293 119.300 -0.234 0.000 2.413 38 C HA -0.213 4.246 4.460 -0.000 0.000 0.276 38 C C 2.708 177.739 174.990 0.069 0.000 1.236 38 C CA 1.831 60.773 59.018 -0.126 0.000 1.735 38 C CB -1.093 26.562 27.740 -0.141 0.000 2.031 38 C HN 0.653 nan 8.230 nan 0.000 0.474 39 T N 0.992 115.549 114.554 0.005 0.000 2.708 39 T HA -0.085 4.264 4.350 -0.000 0.000 0.266 39 T C 2.178 176.887 174.700 0.015 0.000 1.037 39 T CA 1.941 64.053 62.100 0.020 0.000 1.146 39 T CB -0.647 68.214 68.868 -0.013 0.000 0.865 39 T HN 0.750 nan 8.240 nan 0.000 0.435 40 A N 0.901 123.704 122.820 -0.027 0.000 1.902 40 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 40 A C 2.587 180.189 177.584 0.030 0.000 1.181 40 A CA 1.394 53.412 52.037 -0.031 0.000 0.623 40 A CB -1.033 17.907 19.000 -0.099 0.000 0.818 40 A HN 0.359 nan 8.150 nan 0.000 0.443 41 V N 0.145 120.108 119.914 0.081 0.000 2.343 41 V HA -0.274 3.845 4.120 -0.000 0.000 0.247 41 V C 2.443 178.704 176.094 0.277 0.000 1.051 41 V CA 2.364 64.805 62.300 0.235 0.000 1.036 41 V CB -0.636 31.341 31.823 0.256 0.000 0.654 41 V HN 0.559 nan 8.190 nan 0.000 0.451 42 K N 0.178 120.710 120.400 0.220 0.000 2.097 42 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 42 K C 2.308 178.928 176.600 0.034 0.000 1.050 42 K CA 1.363 57.713 56.287 0.104 0.000 0.938 42 K CB -0.369 32.151 32.500 0.034 0.000 0.718 42 K HN 0.471 nan 8.250 nan 0.000 0.442 43 A N 1.573 124.407 122.820 0.022 0.000 1.898 43 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 43 A C 2.130 179.685 177.584 -0.049 0.000 1.181 43 A CA 1.203 53.231 52.037 -0.015 0.000 0.620 43 A CB -0.558 18.433 19.000 -0.015 0.000 0.819 43 A HN 0.148 nan 8.150 nan 0.000 0.442 44 I N -0.797 119.740 120.570 -0.055 0.000 2.127 44 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 44 I C 2.844 178.750 176.117 -0.352 0.000 1.075 44 I CA 1.559 62.750 61.300 -0.182 0.000 1.334 44 I CB -0.374 37.531 38.000 -0.159 0.000 1.040 44 I HN 0.395 nan 8.210 nan 0.000 0.405 45 S N -0.029 115.509 115.700 -0.271 0.000 2.368 45 S HA -0.299 4.170 4.470 -0.000 0.000 0.226 45 S C 2.308 176.831 174.600 -0.128 0.000 1.044 45 S CA 2.283 60.363 58.200 -0.200 0.000 1.062 45 S CB -0.439 62.837 63.200 0.126 0.000 0.931 45 S HN 0.499 nan 8.310 nan 0.000 0.440 46 S N 0.572 116.227 115.700 -0.075 0.000 2.370 46 S HA -0.081 4.388 4.470 -0.000 0.000 0.226 46 S C 2.055 176.620 174.600 -0.058 0.000 1.033 46 S CA 1.611 59.780 58.200 -0.052 0.000 1.011 46 S CB -0.779 62.399 63.200 -0.036 0.000 0.852 46 S HN 0.691 nan 8.310 nan 0.000 0.457 47 A N 0.583 123.355 122.820 -0.081 0.000 1.930 47 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 47 A C 2.344 179.878 177.584 -0.083 0.000 1.175 47 A CA 1.664 53.659 52.037 -0.069 0.000 0.627 47 A CB -0.945 18.011 19.000 -0.072 0.000 0.815 47 A HN 0.463 nan 8.150 nan 0.000 0.443 48 V N -0.289 119.534 119.914 -0.152 0.000 2.407 48 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 48 V C 2.485 178.543 176.094 -0.061 0.000 1.055 48 V CA 2.146 64.361 62.300 -0.142 0.000 1.049 48 V CB -0.727 30.918 31.823 -0.296 0.000 0.662 48 V HN 0.446 nan 8.190 nan 0.000 0.455 49 R N -0.009 120.461 120.500 -0.050 0.000 2.323 49 R HA 0.114 4.453 4.340 -0.000 0.000 0.198 49 R C 0.769 177.062 176.300 -0.011 0.000 0.988 49 R CA 0.096 56.187 56.100 -0.015 0.000 1.041 49 R CB -0.149 30.147 30.300 -0.007 0.000 0.926 49 R HN 0.299 nan 8.270 nan 0.000 0.476 50 K N -1.592 118.800 120.400 -0.013 0.000 3.338 50 K HA -0.146 4.174 4.320 -0.000 0.000 0.292 50 K C -0.528 176.080 176.600 0.014 0.000 1.268 50 K CA 0.811 57.101 56.287 0.004 0.000 0.853 50 K CB -2.388 30.116 32.500 0.006 0.000 1.342 50 K HN 0.323 nan 8.250 nan 0.000 0.501 51 A N 0.388 123.213 122.820 0.009 0.000 2.567 51 A HA 0.402 4.722 4.320 -0.000 0.000 0.240 51 A C 1.590 179.205 177.584 0.052 0.000 1.053 51 A CA 1.563 53.613 52.037 0.023 0.000 0.755 51 A CB -0.107 18.900 19.000 0.011 0.000 0.978 51 A HN 1.217 nan 8.150 nan 0.000 0.507 52 G N 1.764 110.617 108.800 0.089 0.000 2.179 52 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 52 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 52 G C 0.853 175.856 174.900 0.171 0.000 0.977 52 G CA 0.458 45.665 45.100 0.178 0.000 0.641 52 G HN 1.235 nan 8.290 nan 0.000 0.533 53 I N 0.586 121.224 120.570 0.113 0.000 2.700 53 I HA 0.072 4.242 4.170 -0.000 0.000 0.261 53 I C 2.709 178.938 176.117 0.187 0.000 1.219 53 I CA 1.768 63.160 61.300 0.153 0.000 1.463 53 I CB -0.159 37.907 38.000 0.110 0.000 1.092 53 I HN 0.385 nan 8.210 nan 0.000 0.452 54 A N 0.233 123.096 122.820 0.072 0.000 1.902 54 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 54 A C 2.108 179.677 177.584 -0.024 0.000 1.181 54 A CA 1.582 53.612 52.037 -0.013 0.000 0.623 54 A CB -0.923 17.989 19.000 -0.146 0.000 0.818 54 A HN 0.552 nan 8.150 nan 0.000 0.443 55 H N -0.806 118.309 119.070 0.075 0.000 2.421 55 H HA -0.043 4.513 4.556 -0.000 0.000 0.298 55 H C 1.887 177.239 175.328 0.039 0.000 1.087 55 H CA 1.277 57.354 56.048 0.047 0.000 1.330 55 H CB -0.209 29.568 29.762 0.026 0.000 1.388 55 H HN 0.258 nan 8.280 nan 0.000 0.526 56 L N 0.152 121.473 121.223 0.163 0.000 2.275 56 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 56 L C 0.966 177.747 176.870 -0.148 0.000 1.119 56 L CA 1.348 56.201 54.840 0.022 0.000 0.790 56 L CB -0.604 41.472 42.059 0.029 0.000 0.919 56 L HN 0.273 nan 8.230 nan 0.000 0.443 57 Y N -0.761 119.542 120.300 0.006 0.000 2.555 57 Y HA 0.316 4.866 4.550 -0.000 0.000 0.259 57 Y C 1.509 177.400 175.900 -0.014 0.000 1.179 57 Y CA 0.393 58.489 58.100 -0.007 0.000 1.230 57 Y CB 0.392 38.843 38.460 -0.015 0.000 1.146 57 Y HN 0.252 nan 8.280 nan 0.000 0.526 58 G N 0.615 109.454 108.800 0.066 0.000 2.140 58 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.211 58 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.211 58 G C 0.993 175.904 174.900 0.018 0.000 1.013 58 G CA 0.339 45.459 45.100 0.034 0.000 0.705 58 G HN 0.508 nan 8.290 nan 0.000 0.508 59 I N -0.203 120.355 120.570 -0.021 0.000 2.361 59 I HA 0.089 4.259 4.170 -0.000 0.000 0.251 59 I C 2.306 178.401 176.117 -0.037 0.000 1.133 59 I CA 1.996 63.253 61.300 -0.072 0.000 1.413 59 I CB 0.044 37.920 38.000 -0.205 0.000 1.073 59 I HN 0.423 nan 8.210 nan 0.000 0.424 60 A N 0.448 123.277 122.820 0.016 0.000 2.379 60 A HA 0.516 4.836 4.320 -0.000 0.000 0.236 60 A C 0.880 178.489 177.584 0.042 0.000 1.272 60 A CA 0.449 52.521 52.037 0.058 0.000 0.886 60 A CB -0.523 18.562 19.000 0.141 0.000 0.962 60 A HN 0.613 nan 8.150 nan 0.000 0.504 72 K N 0.849 121.249 120.400 -0.001 0.000 2.380 72 K HA 0.041 4.361 4.320 -0.000 0.000 0.267 72 K C 0.912 177.513 176.600 0.003 0.000 0.990 72 K CA -0.152 56.137 56.287 0.003 0.000 0.946 72 K CB 0.363 32.865 32.500 0.004 0.000 0.937 72 K HN 0.453 nan 8.250 nan 0.000 0.491 73 L N 3.030 124.255 121.223 0.003 0.000 2.046 73 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 73 L C 1.640 178.511 176.870 0.001 0.000 1.077 73 L CA 1.929 56.767 54.840 -0.005 0.000 0.747 73 L CB -0.652 41.402 42.059 -0.009 0.000 0.896 73 L HN 0.918 nan 8.230 nan 0.000 0.432 74 D N -1.492 118.914 120.400 0.010 0.000 2.117 74 D HA -0.173 4.466 4.640 -0.000 0.000 0.197 74 D C 2.099 178.412 176.300 0.020 0.000 0.987 74 D CA 1.591 55.603 54.000 0.019 0.000 0.829 74 D CB -1.014 39.797 40.800 0.018 0.000 0.961 74 D HN 0.220 nan 8.370 nan 0.000 0.460 75 V N 0.589 120.510 119.914 0.012 0.000 2.295 75 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 75 V C 2.656 178.760 176.094 0.016 0.000 1.049 75 V CA 1.619 63.926 62.300 0.013 0.000 1.024 75 V CB -0.722 31.104 31.823 0.005 0.000 0.648 75 V HN 0.169 nan 8.190 nan 0.000 0.447 76 L N 0.113 121.341 121.223 0.008 0.000 2.012 76 L HA -0.149 4.190 4.340 -0.000 0.000 0.210 76 L C 2.519 179.393 176.870 0.007 0.000 1.073 76 L CA 2.324 57.165 54.840 0.002 0.000 0.748 76 L CB -0.687 41.367 42.059 -0.009 0.000 0.891 76 L HN 0.281 nan 8.230 nan 0.000 0.431 77 S N -0.196 115.509 115.700 0.009 0.000 2.368 77 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 77 S C 1.815 176.451 174.600 0.060 0.000 1.030 77 S CA 1.519 59.731 58.200 0.020 0.000 0.999 77 S CB -0.676 62.540 63.200 0.027 0.000 0.844 77 S HN 0.615 nan 8.310 nan 0.000 0.459 78 N N 1.516 120.267 118.700 0.085 0.000 2.069 78 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 78 N C 1.136 176.711 175.510 0.109 0.000 1.031 78 N CA 1.588 54.724 53.050 0.144 0.000 0.852 78 N CB -0.284 38.266 38.487 0.104 0.000 1.018 78 N HN 0.184 nan 8.380 nan 0.000 0.423 79 D N -0.094 120.339 120.400 0.055 0.000 2.144 79 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 79 D C 2.001 178.307 176.300 0.010 0.000 0.984 79 D CA 0.603 54.623 54.000 0.033 0.000 0.834 79 D CB -0.252 40.558 40.800 0.016 0.000 0.955 79 D HN 0.335 nan 8.370 nan 0.000 0.465 80 L N 0.150 121.372 121.223 -0.001 0.000 1.994 80 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 80 L C 2.560 179.391 176.870 -0.064 0.000 1.071 80 L CA 0.768 55.591 54.840 -0.027 0.000 0.745 80 L CB -0.453 41.590 42.059 -0.026 0.000 0.892 80 L HN -0.054 nan 8.230 nan 0.000 0.431 81 V N -0.784 119.077 119.914 -0.089 0.000 2.307 81 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 81 V C 2.604 178.556 176.094 -0.237 0.000 1.045 81 V CA 1.474 63.617 62.300 -0.262 0.000 1.024 81 V CB -0.438 31.079 31.823 -0.511 0.000 0.651 81 V HN 0.349 nan 8.190 nan 0.000 0.449 82 M N 0.389 119.962 119.600 -0.045 0.000 2.080 82 M HA -0.215 4.265 4.480 -0.000 0.000 0.260 82 M C 2.150 178.442 176.300 -0.014 0.000 1.068 82 M CA 2.285 57.612 55.300 0.045 0.000 1.109 82 M CB -1.667 31.003 32.600 0.118 0.000 1.342 82 M HN 0.541 nan 8.290 nan 0.000 0.405 83 N N -0.179 118.508 118.700 -0.021 0.000 2.216 83 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 83 N C 1.579 177.066 175.510 -0.040 0.000 1.017 83 N CA 1.148 54.184 53.050 -0.024 0.000 0.861 83 N CB 0.100 38.578 38.487 -0.015 0.000 0.986 83 N HN 0.077 nan 8.380 nan 0.000 0.428 84 M N 0.156 119.719 119.600 -0.062 0.000 2.117 84 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 84 M C 1.934 178.188 176.300 -0.077 0.000 1.065 84 M CA 1.094 56.353 55.300 -0.069 0.000 1.114 84 M CB -1.053 31.491 32.600 -0.092 0.000 1.361 84 M HN 0.267 nan 8.290 nan 0.000 0.408 85 L N -0.505 120.652 121.223 -0.109 0.000 2.072 85 L HA -0.196 4.144 4.340 -0.000 0.000 0.205 85 L C 2.472 179.309 176.870 -0.054 0.000 1.079 85 L CA 1.034 55.817 54.840 -0.095 0.000 0.752 85 L CB -0.615 41.365 42.059 -0.132 0.000 0.906 85 L HN 0.271 nan 8.230 nan 0.000 0.436 86 K N 0.331 120.698 120.400 -0.055 0.000 2.020 86 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 86 K C 2.175 178.695 176.600 -0.134 0.000 1.050 86 K CA 2.032 58.267 56.287 -0.087 0.000 0.929 86 K CB -0.335 32.123 32.500 -0.069 0.000 0.714 86 K HN 0.365 nan 8.250 nan 0.000 0.443 87 S N 0.390 116.054 115.700 -0.060 0.000 2.561 87 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 87 S C 1.846 176.542 174.600 0.160 0.000 0.977 87 S CA 0.952 59.158 58.200 0.011 0.000 0.926 87 S CB -0.099 63.128 63.200 0.044 0.000 0.769 87 S HN 0.300 nan 8.310 nan 0.000 0.533 88 S N 0.698 116.453 115.700 0.092 0.000 2.481 88 S HA 0.062 4.531 4.470 -0.000 0.000 0.231 88 S C 0.745 175.532 174.600 0.312 0.000 0.996 88 S CA 0.289 58.578 58.200 0.149 0.000 0.942 88 S CB -1.146 62.081 63.200 0.045 0.000 0.768 88 S HN 0.520 nan 8.310 nan 0.000 0.520 89 F N -0.362 119.593 119.950 0.008 0.000 3.006 89 F HA -0.276 4.251 4.527 -0.000 0.000 0.289 89 F C 1.368 177.193 175.800 0.041 0.000 0.772 89 F CA 0.337 58.349 58.000 0.020 0.000 1.162 89 F CB -1.688 37.319 39.000 0.013 0.000 1.382 89 F HN 0.421 nan 8.300 nan 0.000 0.406 90 A N -1.008 121.909 122.820 0.161 0.000 2.431 90 A HA 0.484 4.804 4.320 -0.000 0.000 0.239 90 A C 1.026 178.728 177.584 0.198 0.000 1.230 90 A CA 0.886 53.040 52.037 0.194 0.000 0.928 90 A CB 0.099 19.211 19.000 0.186 0.000 1.006 90 A HN 0.414 nan 8.150 nan 0.000 0.520 91 T N -4.520 110.095 114.554 0.102 0.000 2.916 91 T HA 0.463 4.812 4.350 -0.000 0.000 0.292 91 T C 0.572 175.299 174.700 0.044 0.000 1.064 91 T CA -0.024 62.137 62.100 0.101 0.000 1.011 91 T CB 1.436 70.356 68.868 0.087 0.000 1.152 91 T HN 0.669 nan 8.240 nan 0.000 0.510 92 C N 0.141 119.474 119.300 0.054 0.000 3.054 92 C HA 0.654 5.114 4.460 -0.000 0.000 0.527 92 C C -0.061 174.949 174.990 0.034 0.000 1.347 92 C CA -0.227 58.805 59.018 0.024 0.000 2.453 92 C CB -0.498 27.248 27.740 0.011 0.000 3.406 92 C HN 0.700 nan 8.230 nan 0.000 0.562 93 V N 2.421 122.372 119.914 0.062 0.000 2.638 93 V HA 0.610 4.730 4.120 -0.000 0.000 0.306 93 V C -0.947 175.214 176.094 0.112 0.000 1.052 93 V CA -0.213 62.127 62.300 0.067 0.000 0.885 93 V CB 1.700 33.551 31.823 0.047 0.000 0.999 93 V HN 0.407 nan 8.190 nan 0.000 0.424 94 L N 4.802 126.094 121.223 0.115 0.000 2.372 94 L HA 0.667 5.007 4.340 -0.000 0.000 0.274 94 L C -0.750 176.160 176.870 0.067 0.000 0.988 94 L CA -0.701 54.251 54.840 0.187 0.000 0.833 94 L CB 2.054 44.281 42.059 0.281 0.000 1.236 94 L HN 0.358 nan 8.230 nan 0.000 0.410 95 V N 1.858 121.772 119.914 -0.000 0.000 2.427 95 V HA 0.561 4.680 4.120 -0.000 0.000 0.286 95 V C 0.030 175.807 176.094 -0.528 0.000 1.034 95 V CA -0.225 61.988 62.300 -0.144 0.000 0.893 95 V CB 1.821 33.621 31.823 -0.038 0.000 0.982 95 V HN 0.804 nan 8.190 nan 0.000 0.452 96 S N 2.314 117.672 115.700 -0.569 0.000 2.536 96 S HA 0.333 4.803 4.470 -0.000 0.000 0.287 96 S C 0.723 174.968 174.600 -0.591 0.000 1.101 96 S CA -0.526 57.129 58.200 -0.908 0.000 0.950 96 S CB 1.924 64.661 63.200 -0.772 0.000 1.056 96 S HN 0.843 nan 8.310 nan 0.000 0.481 97 E N 2.011 121.673 120.200 -0.897 0.000 2.160 97 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 97 E C 0.851 177.281 176.600 -0.283 0.000 0.991 97 E CA 1.302 57.319 56.400 -0.639 0.000 0.810 97 E CB 0.106 29.499 29.700 -0.512 0.000 0.742 97 E HN 0.688 nan 8.360 nan 0.000 0.466 98 E N 0.625 120.682 120.200 -0.239 0.000 2.285 98 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 98 E C -0.017 176.517 176.600 -0.111 0.000 0.997 98 E CA 0.500 56.820 56.400 -0.134 0.000 0.845 98 E CB 0.116 29.772 29.700 -0.072 0.000 0.782 98 E HN 0.257 nan 8.360 nan 0.000 0.491 99 D N 0.374 120.716 120.400 -0.096 0.000 2.278 99 D HA 0.093 4.733 4.640 -0.000 0.000 0.245 99 D C 0.751 177.067 176.300 0.026 0.000 1.052 99 D CA -0.262 53.716 54.000 -0.038 0.000 0.834 99 D CB 2.161 42.951 40.800 -0.017 0.000 1.194 99 D HN -0.156 nan 8.370 nan 0.000 0.481 100 K N 1.189 121.549 120.400 -0.066 0.000 2.057 100 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 100 K C 0.397 176.900 176.600 -0.160 0.000 1.049 100 K CA 1.061 57.243 56.287 -0.173 0.000 0.931 100 K CB 0.304 32.574 32.500 -0.383 0.000 0.714 100 K HN 0.473 nan 8.250 nan 0.000 0.440 101 H N -1.278 117.865 119.070 0.122 0.000 2.676 101 H HA 0.360 4.916 4.556 -0.000 0.000 0.352 101 H C -0.652 174.691 175.328 0.024 0.000 1.193 101 H CA -0.670 55.416 56.048 0.062 0.000 1.243 101 H CB 1.436 31.218 29.762 0.035 0.000 1.751 101 H HN 0.174 nan 8.280 nan 0.000 0.567 102 A N 1.767 124.665 122.820 0.130 0.000 2.483 102 A HA 0.213 4.533 4.320 -0.000 0.000 0.238 102 A C 0.176 177.798 177.584 0.065 0.000 1.070 102 A CA -0.167 51.900 52.037 0.051 0.000 0.770 102 A CB -0.248 18.767 19.000 0.026 0.000 1.008 102 A HN 0.404 nan 8.150 nan 0.000 0.497 103 I N 3.071 123.670 120.570 0.050 0.000 2.353 103 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 103 I C -0.132 176.010 176.117 0.042 0.000 0.992 103 I CA -0.544 60.787 61.300 0.051 0.000 1.268 103 I CB 1.012 39.049 38.000 0.060 0.000 1.387 103 I HN 0.328 nan 8.210 nan 0.000 0.478 104 I N 6.699 127.285 120.570 0.026 0.000 2.339 104 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 104 I C 0.355 176.473 176.117 0.003 0.000 0.994 104 I CA -0.798 60.510 61.300 0.014 0.000 1.191 104 I CB 1.249 39.251 38.000 0.003 0.000 1.343 104 I HN 0.098 nan 8.210 nan 0.000 0.458 105 V N 6.437 126.348 119.914 -0.004 0.000 2.763 105 V HA -0.032 4.088 4.120 -0.000 0.000 0.306 105 V C 0.964 177.031 176.094 -0.046 0.000 1.059 105 V CA -0.563 61.717 62.300 -0.032 0.000 1.138 105 V CB 0.142 31.936 31.823 -0.049 0.000 0.940 105 V HN 0.876 nan 8.190 nan 0.000 0.489 106 E N 5.783 125.947 120.200 -0.061 0.000 2.437 106 E HA 0.008 4.358 4.350 -0.000 0.000 0.263 106 E C -1.994 174.565 176.600 -0.067 0.000 1.030 106 E CA -1.103 55.263 56.400 -0.057 0.000 0.934 106 E CB 0.024 29.689 29.700 -0.057 0.000 0.943 106 E HN 0.374 nan 8.360 nan 0.000 0.444 107 P HA -0.257 nan 4.420 nan 0.000 0.217 107 P C 0.828 178.108 177.300 -0.034 0.000 1.158 107 P CA 1.433 64.516 63.100 -0.029 0.000 0.887 107 P CB 0.105 31.799 31.700 -0.012 0.000 0.792 108 E N -0.681 119.498 120.200 -0.035 0.000 2.338 108 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 108 E C 1.049 177.600 176.600 -0.081 0.000 1.007 108 E CA 1.005 57.408 56.400 0.005 0.000 0.849 108 E CB -0.268 29.454 29.700 0.037 0.000 0.774 108 E HN 0.442 nan 8.360 nan 0.000 0.506 109 K N 0.274 120.478 120.400 -0.326 0.000 2.438 109 K HA 0.202 4.522 4.320 -0.000 0.000 0.205 109 K C 0.282 176.620 176.600 -0.436 0.000 1.033 109 K CA -0.211 55.556 56.287 -0.867 0.000 1.089 109 K CB 0.997 32.987 32.500 -0.849 0.000 0.857 109 K HN -0.155 nan 8.250 nan 0.000 0.522 110 R N 0.903 121.309 120.500 -0.156 0.000 2.389 110 R HA 0.234 4.574 4.340 -0.000 0.000 0.295 110 R C 0.349 176.657 176.300 0.013 0.000 1.075 110 R CA -0.072 55.993 56.100 -0.059 0.000 1.005 110 R CB 1.163 31.446 30.300 -0.029 0.000 0.987 110 R HN 0.162 nan 8.270 nan 0.000 0.452 111 G N 0.663 109.479 108.800 0.026 0.000 3.211 111 G HA2 0.184 4.143 3.960 -0.000 0.000 0.262 111 G HA3 0.184 4.143 3.960 -0.000 0.000 0.262 111 G C -0.077 174.821 174.900 -0.003 0.000 1.352 111 G CA -0.657 44.475 45.100 0.053 0.000 1.004 111 G HN 0.602 nan 8.290 nan 0.000 0.559 112 K N -1.378 118.967 120.400 -0.091 0.000 2.400 112 K HA 0.185 4.505 4.320 -0.000 0.000 0.194 112 K C -0.558 175.859 176.600 -0.305 0.000 1.033 112 K CA 0.248 56.379 56.287 -0.260 0.000 1.021 112 K CB 0.064 32.316 32.500 -0.414 0.000 0.808 112 K HN 0.318 nan 8.250 nan 0.000 0.505 113 Y N 1.189 121.515 120.300 0.044 0.000 2.352 113 Y HA 0.324 4.874 4.550 -0.000 0.000 0.326 113 Y C 0.078 176.026 175.900 0.079 0.000 1.166 113 Y CA -1.207 56.930 58.100 0.062 0.000 1.182 113 Y CB 1.693 40.180 38.460 0.046 0.000 1.216 113 Y HN -0.308 nan 8.280 nan 0.000 0.474 114 V N 4.030 124.119 119.914 0.291 0.000 2.435 114 V HA 0.529 4.649 4.120 -0.000 0.000 0.290 114 V C -0.683 175.594 176.094 0.305 0.000 1.030 114 V CA -0.831 61.615 62.300 0.243 0.000 0.881 114 V CB 1.532 33.474 31.823 0.199 0.000 0.983 114 V HN 0.513 nan 8.190 nan 0.000 0.445 115 V N 3.488 123.568 119.914 0.278 0.000 2.531 115 V HA 0.434 4.554 4.120 -0.000 0.000 0.301 115 V C -0.372 175.961 176.094 0.397 0.000 1.034 115 V CA -0.546 61.947 62.300 0.323 0.000 0.865 115 V CB 1.731 33.714 31.823 0.266 0.000 0.995 115 V HN 0.949 nan 8.190 nan 0.000 0.424 116 C N 6.089 125.627 119.300 0.397 0.000 2.329 116 C HA 0.915 5.375 4.460 -0.000 0.000 0.329 116 C C -0.291 174.956 174.990 0.429 0.000 1.275 116 C CA -0.775 58.441 59.018 0.330 0.000 1.726 116 C CB -0.243 27.706 27.740 0.349 0.000 2.291 116 C HN 0.852 nan 8.230 nan 0.000 0.514 117 F N 0.028 120.075 119.950 0.162 0.000 2.631 117 F HA 0.602 5.129 4.527 -0.000 0.000 0.308 117 F C -1.007 174.759 175.800 -0.056 0.000 1.097 117 F CA -1.131 56.951 58.000 0.137 0.000 0.952 117 F CB 0.961 40.044 39.000 0.138 0.000 1.307 117 F HN 0.304 nan 8.300 nan 0.000 0.450 118 D N 3.534 124.040 120.400 0.177 0.000 2.392 118 D HA 0.339 4.979 4.640 -0.000 0.000 0.228 118 D C -1.855 174.593 176.300 0.248 0.000 1.074 118 D CA -2.153 51.881 54.000 0.056 0.000 0.838 118 D CB 2.330 43.227 40.800 0.160 0.000 1.067 118 D HN 0.319 nan 8.370 nan 0.000 0.511 119 P HA -0.013 nan 4.420 nan 0.000 0.222 119 P C 0.425 177.860 177.300 0.225 0.000 1.153 119 P CA 0.204 63.486 63.100 0.303 0.000 0.798 119 P CB 0.995 32.862 31.700 0.279 0.000 0.796 120 L N 0.263 121.589 121.223 0.171 0.000 2.457 120 L HA 0.393 4.733 4.340 -0.000 0.000 0.259 120 L C -1.158 175.792 176.870 0.134 0.000 1.377 120 L CA -0.908 54.033 54.840 0.168 0.000 0.887 120 L CB 0.490 42.611 42.059 0.102 0.000 1.085 120 L HN -0.313 nan 8.230 nan 0.000 0.509 121 D N 1.651 122.139 120.400 0.146 0.000 2.425 121 D HA 0.500 5.140 4.640 -0.000 0.000 0.247 121 D C 1.294 177.650 176.300 0.092 0.000 1.147 121 D CA 1.783 55.848 54.000 0.108 0.000 0.879 121 D CB 0.896 41.753 40.800 0.095 0.000 1.179 121 D HN 0.753 nan 8.370 nan 0.000 0.456 122 G N 2.161 111.007 108.800 0.077 0.000 2.194 122 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.236 122 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.236 122 G C 1.310 176.250 174.900 0.066 0.000 0.987 122 G CA 0.762 45.901 45.100 0.065 0.000 0.635 122 G HN 0.789 nan 8.290 nan 0.000 0.520 123 S N 1.230 116.972 115.700 0.070 0.000 2.420 123 S HA -0.143 4.327 4.470 -0.000 0.000 0.237 123 S C 2.645 177.275 174.600 0.049 0.000 1.023 123 S CA 2.124 60.359 58.200 0.058 0.000 0.991 123 S CB -0.632 62.600 63.200 0.053 0.000 0.792 123 S HN 1.971 nan 8.310 nan 0.000 0.488 124 S N 2.327 118.059 115.700 0.052 0.000 2.402 124 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 124 S C 1.107 175.737 174.600 0.049 0.000 1.030 124 S CA 1.431 59.660 58.200 0.050 0.000 1.003 124 S CB -0.967 62.267 63.200 0.058 0.000 0.813 124 S HN 0.812 nan 8.310 nan 0.000 0.477 125 N N 0.106 118.837 118.700 0.052 0.000 2.275 125 N HA 0.435 5.175 4.740 -0.000 0.000 0.236 125 N C 0.830 176.364 175.510 0.040 0.000 1.154 125 N CA -0.035 53.043 53.050 0.047 0.000 0.866 125 N CB 0.264 38.781 38.487 0.050 0.000 1.093 125 N HN 0.340 nan 8.380 nan 0.000 0.515 126 I N 0.549 121.144 120.570 0.041 0.000 2.756 126 I HA -0.200 3.970 4.170 -0.000 0.000 0.262 126 I C 0.901 177.038 176.117 0.033 0.000 1.225 126 I CA 1.045 62.368 61.300 0.038 0.000 1.472 126 I CB 0.162 38.185 38.000 0.038 0.000 1.094 126 I HN 0.173 nan 8.210 nan 0.000 0.454 127 D N 0.331 120.751 120.400 0.033 0.000 2.271 127 D HA -0.205 4.435 4.640 -0.000 0.000 0.207 127 D C 1.946 178.261 176.300 0.026 0.000 0.983 127 D CA 1.530 55.548 54.000 0.030 0.000 0.878 127 D CB -0.175 40.644 40.800 0.031 0.000 0.920 127 D HN 0.590 nan 8.370 nan 0.000 0.479 128 C N -1.144 118.172 119.300 0.026 0.000 2.974 128 C HA 0.449 4.909 4.460 -0.000 0.000 0.282 128 C C 1.374 176.377 174.990 0.021 0.000 1.292 128 C CA -0.533 58.499 59.018 0.022 0.000 1.710 128 C CB -1.004 26.750 27.740 0.024 0.000 2.036 128 C HN 0.354 nan 8.230 nan 0.000 0.629 129 L N -0.547 120.690 121.223 0.024 0.000 4.291 129 L HA -0.154 4.186 4.340 -0.000 0.000 0.413 129 L C 0.662 177.549 176.870 0.029 0.000 1.162 129 L CA 0.332 55.188 54.840 0.026 0.000 0.961 129 L CB -2.299 39.772 42.059 0.019 0.000 2.095 129 L HN 0.482 nan 8.230 nan 0.000 0.838 130 V N 1.339 121.270 119.914 0.028 0.000 2.814 130 V HA 0.004 4.124 4.120 -0.000 0.000 0.307 130 V C 1.342 177.459 176.094 0.038 0.000 1.089 130 V CA 0.875 63.190 62.300 0.025 0.000 1.212 130 V CB 1.441 33.276 31.823 0.019 0.000 0.912 130 V HN 0.390 nan 8.190 nan 0.000 0.497 131 S N 5.219 120.939 115.700 0.033 0.000 2.593 131 S HA 0.199 4.669 4.470 -0.000 0.000 0.300 131 S C -0.135 174.504 174.600 0.066 0.000 1.267 131 S CA 0.229 58.459 58.200 0.051 0.000 1.065 131 S CB 0.421 63.633 63.200 0.020 0.000 0.807 131 S HN 1.127 nan 8.310 nan 0.000 0.499 132 V N 0.538 120.534 119.914 0.137 0.000 3.166 132 V HA 1.097 5.217 4.120 -0.000 0.000 0.317 132 V C 0.368 176.596 176.094 0.224 0.000 1.136 132 V CA -0.609 61.796 62.300 0.175 0.000 1.035 132 V CB 1.701 33.644 31.823 0.200 0.000 1.110 132 V HN 0.939 nan 8.190 nan 0.000 0.450 133 G N -0.659 108.265 108.800 0.207 0.000 2.692 133 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 133 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 133 G C -1.157 173.878 174.900 0.226 0.000 1.423 133 G CA -0.526 44.612 45.100 0.063 0.000 0.843 133 G HN 0.835 nan 8.290 nan 0.000 0.486 134 T N 1.086 115.744 114.554 0.172 0.000 2.771 134 T HA 0.591 4.941 4.350 -0.000 0.000 0.281 134 T C -0.050 174.811 174.700 0.269 0.000 0.982 134 T CA -0.036 62.234 62.100 0.283 0.000 0.978 134 T CB 0.855 69.936 68.868 0.354 0.000 0.930 134 T HN 0.357 nan 8.240 nan 0.000 0.447 135 I N 4.437 125.173 120.570 0.277 0.000 2.474 135 I HA 0.666 4.836 4.170 -0.000 0.000 0.294 135 I C -0.759 175.555 176.117 0.328 0.000 1.005 135 I CA -1.161 60.266 61.300 0.211 0.000 1.113 135 I CB 1.472 39.561 38.000 0.148 0.000 1.289 135 I HN 0.625 nan 8.210 nan 0.000 0.436 136 F N 2.672 122.725 119.950 0.171 0.000 2.601 136 F HA 0.936 5.463 4.527 -0.000 0.000 0.309 136 F C -0.396 175.454 175.800 0.083 0.000 1.089 136 F CA -0.955 57.138 58.000 0.156 0.000 0.940 136 F CB 1.642 40.686 39.000 0.073 0.000 1.273 136 F HN 0.413 nan 8.300 nan 0.000 0.450 137 G N 2.437 111.385 108.800 0.247 0.000 2.687 137 G HA2 0.683 4.643 3.960 -0.000 0.000 0.301 137 G HA3 0.683 4.643 3.960 -0.000 0.000 0.301 137 G C -1.950 172.946 174.900 -0.007 0.000 1.416 137 G CA -0.897 44.202 45.100 -0.001 0.000 1.005 137 G HN 0.786 nan 8.290 nan 0.000 0.509 138 I N 1.721 122.162 120.570 -0.215 0.000 2.418 138 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 138 I C -1.110 174.859 176.117 -0.247 0.000 1.008 138 I CA -0.738 60.491 61.300 -0.118 0.000 1.104 138 I CB 1.712 39.654 38.000 -0.096 0.000 1.264 138 I HN 0.394 nan 8.210 nan 0.000 0.438 139 Y N 4.278 124.657 120.300 0.132 0.000 2.468 139 Y HA 0.533 5.082 4.550 -0.000 0.000 0.342 139 Y C 0.304 176.351 175.900 0.245 0.000 1.021 139 Y CA -0.839 57.342 58.100 0.135 0.000 1.079 139 Y CB 1.531 40.037 38.460 0.077 0.000 1.226 139 Y HN 0.430 nan 8.280 nan 0.000 0.460 140 R N 2.474 123.175 120.500 0.335 0.000 2.389 140 R HA 0.155 4.495 4.340 -0.000 0.000 0.295 140 R C -0.209 176.126 176.300 0.059 0.000 1.075 140 R CA -0.613 55.540 56.100 0.088 0.000 1.005 140 R CB 0.528 30.836 30.300 0.013 0.000 0.987 140 R HN 0.684 nan 8.270 nan 0.000 0.452 141 K N 3.928 124.316 120.400 -0.022 0.000 2.453 141 K HA -0.097 4.223 4.320 -0.000 0.000 0.280 141 K C 0.501 177.087 176.600 -0.023 0.000 1.045 141 K CA 0.421 56.700 56.287 -0.013 0.000 1.059 141 K CB 0.729 33.210 32.500 -0.032 0.000 0.901 141 K HN 0.556 nan 8.250 nan 0.000 0.475 142 K N 2.316 122.708 120.400 -0.014 0.000 2.202 142 K HA -0.008 4.312 4.320 -0.000 0.000 0.201 142 K C 0.463 177.052 176.600 -0.018 0.000 1.051 142 K CA 0.187 56.466 56.287 -0.013 0.000 0.977 142 K CB 0.267 32.761 32.500 -0.010 0.000 0.792 142 K HN 0.581 nan 8.250 nan 0.000 0.469 143 S N 0.486 116.172 115.700 -0.022 0.000 2.580 143 S HA 0.030 4.500 4.470 -0.000 0.000 0.274 143 S C 0.844 175.432 174.600 -0.020 0.000 1.329 143 S CA -0.214 57.974 58.200 -0.021 0.000 1.036 143 S CB 1.301 64.487 63.200 -0.023 0.000 0.919 143 S HN 0.411 nan 8.310 nan 0.000 0.515 144 T N 0.717 115.261 114.554 -0.017 0.000 3.144 144 T HA 0.207 4.557 4.350 -0.000 0.000 0.249 144 T C 0.058 174.749 174.700 -0.015 0.000 1.089 144 T CA -0.396 61.694 62.100 -0.016 0.000 0.989 144 T CB -0.344 68.516 68.868 -0.014 0.000 0.992 144 T HN 0.469 nan 8.240 nan 0.000 0.540 145 D N 2.102 122.493 120.400 -0.015 0.000 2.369 145 D HA 0.279 4.919 4.640 -0.000 0.000 0.241 145 D C 0.467 176.758 176.300 -0.014 0.000 1.271 145 D CA -0.276 53.715 54.000 -0.015 0.000 0.942 145 D CB 0.285 41.075 40.800 -0.016 0.000 1.129 145 D HN 0.154 nan 8.370 nan 0.000 0.476 146 E N 0.870 121.062 120.200 -0.014 0.000 2.452 146 E HA 0.089 4.439 4.350 -0.000 0.000 0.261 146 E C -2.176 174.416 176.600 -0.014 0.000 0.987 146 E CA -1.060 55.332 56.400 -0.013 0.000 0.926 146 E CB 0.160 29.852 29.700 -0.013 0.000 0.934 146 E HN 0.119 nan 8.360 nan 0.000 0.452 147 P HA 0.068 nan 4.420 nan 0.000 0.271 147 P C -0.991 176.303 177.300 -0.011 0.000 1.216 147 P CA -0.081 63.013 63.100 -0.010 0.000 0.771 147 P CB 0.971 32.668 31.700 -0.006 0.000 0.864 148 S N 0.171 115.864 115.700 -0.011 0.000 2.752 148 S HA 0.224 4.694 4.470 -0.000 0.000 0.284 148 S C 1.046 175.639 174.600 -0.012 0.000 1.189 148 S CA -0.677 57.515 58.200 -0.013 0.000 0.835 148 S CB 1.225 64.413 63.200 -0.020 0.000 1.192 148 S HN 0.364 nan 8.310 nan 0.000 0.506 149 E N 0.821 121.014 120.200 -0.012 0.000 2.130 149 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 149 E C 1.525 178.107 176.600 -0.030 0.000 0.998 149 E CA 1.628 58.020 56.400 -0.013 0.000 0.806 149 E CB -0.264 29.435 29.700 -0.001 0.000 0.738 149 E HN 0.600 nan 8.360 nan 0.000 0.459 150 K N 0.287 120.667 120.400 -0.032 0.000 2.286 150 K HA -0.175 4.145 4.320 -0.000 0.000 0.203 150 K C 1.517 178.082 176.600 -0.058 0.000 1.045 150 K CA 1.336 57.597 56.287 -0.043 0.000 0.935 150 K CB -0.005 32.474 32.500 -0.035 0.000 0.737 150 K HN 0.247 nan 8.250 nan 0.000 0.460 151 D N 0.364 120.735 120.400 -0.048 0.000 2.264 151 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 151 D C 1.374 177.616 176.300 -0.097 0.000 0.966 151 D CA 0.832 54.799 54.000 -0.056 0.000 0.864 151 D CB 0.143 40.928 40.800 -0.024 0.000 0.933 151 D HN 0.214 nan 8.370 nan 0.000 0.499 152 A N 0.217 122.983 122.820 -0.091 0.000 2.275 152 A HA 0.135 4.455 4.320 -0.000 0.000 0.212 152 A C 1.468 178.929 177.584 -0.204 0.000 1.201 152 A CA -0.128 51.828 52.037 -0.136 0.000 0.843 152 A CB -0.224 18.748 19.000 -0.045 0.000 0.873 152 A HN 0.140 nan 8.150 nan 0.000 0.492 153 L N 0.816 121.936 121.223 -0.173 0.000 2.968 153 L HA 0.134 4.474 4.340 -0.000 0.000 0.235 153 L C -0.037 176.720 176.870 -0.189 0.000 1.323 153 L CA -0.109 54.639 54.840 -0.154 0.000 1.159 153 L CB -0.403 41.599 42.059 -0.095 0.000 1.523 153 L HN 0.458 nan 8.230 nan 0.000 0.468 154 Q N 1.751 121.347 119.800 -0.340 0.000 2.235 154 Q HA 0.349 4.689 4.340 -0.000 0.000 0.250 154 Q C -2.157 173.702 176.000 -0.234 0.000 0.909 154 Q CA -2.066 53.536 55.803 -0.336 0.000 0.910 154 Q CB 1.194 29.601 28.738 -0.553 0.000 1.223 154 Q HN 0.028 nan 8.270 nan 0.000 0.432 155 P HA -0.047 nan 4.420 nan 0.000 0.269 155 P C 0.283 177.685 177.300 0.171 0.000 1.215 155 P CA 0.096 63.217 63.100 0.034 0.000 0.780 155 P CB 0.635 32.358 31.700 0.039 0.000 0.898 156 G N 2.303 111.222 108.800 0.198 0.000 2.559 156 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.216 156 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.216 156 G C 1.484 176.518 174.900 0.224 0.000 1.126 156 G CA 0.005 45.263 45.100 0.264 0.000 0.778 156 G HN 0.424 nan 8.290 nan 0.000 0.543 157 R N 0.268 120.882 120.500 0.190 0.000 2.241 157 R HA -0.011 4.329 4.340 -0.000 0.000 0.224 157 R C 1.345 177.753 176.300 0.181 0.000 1.101 157 R CA 0.635 56.839 56.100 0.173 0.000 0.995 157 R CB -0.139 30.233 30.300 0.120 0.000 0.870 157 R HN 0.254 nan 8.270 nan 0.000 0.463 158 N N 0.214 119.052 118.700 0.229 0.000 2.353 158 N HA 0.058 4.798 4.740 -0.000 0.000 0.185 158 N C 0.293 175.920 175.510 0.196 0.000 1.098 158 N CA 0.062 53.260 53.050 0.246 0.000 0.872 158 N CB 0.158 38.812 38.487 0.279 0.000 0.970 158 N HN 0.086 nan 8.380 nan 0.000 0.467 159 L N 0.797 121.995 121.223 -0.043 0.000 2.640 159 L HA -0.083 4.256 4.340 -0.000 0.000 0.280 159 L C 1.434 178.060 176.870 -0.408 0.000 1.229 159 L CA -0.165 54.319 54.840 -0.594 0.000 0.919 159 L CB 0.736 42.218 42.059 -0.961 0.000 1.168 159 L HN -0.047 nan 8.230 nan 0.000 0.496 160 V N 3.557 123.274 119.914 -0.329 0.000 2.535 160 V HA 0.129 4.249 4.120 -0.000 0.000 0.246 160 V C 0.747 176.741 176.094 -0.166 0.000 1.045 160 V CA 1.413 63.639 62.300 -0.123 0.000 1.058 160 V CB 0.170 32.001 31.823 0.014 0.000 0.689 160 V HN 0.895 nan 8.190 nan 0.000 0.461 161 A N -1.459 121.163 122.820 -0.329 0.000 2.594 161 A HA 0.872 5.192 4.320 -0.000 0.000 0.296 161 A C -0.928 176.503 177.584 -0.255 0.000 1.056 161 A CA 0.189 52.118 52.037 -0.181 0.000 0.693 161 A CB 1.301 20.294 19.000 -0.012 0.000 1.278 161 A HN 0.693 nan 8.150 nan 0.000 0.408 162 A N -0.224 122.521 122.820 -0.125 0.000 2.568 162 A HA 1.097 5.417 4.320 -0.000 0.000 0.291 162 A C 0.088 177.428 177.584 -0.407 0.000 1.159 162 A CA 0.025 51.916 52.037 -0.242 0.000 0.679 162 A CB 0.985 19.853 19.000 -0.221 0.000 1.285 162 A HN 2.855 nan 8.150 nan 0.000 0.428 163 G N -1.832 106.420 108.800 -0.912 0.000 2.333 163 G HA2 0.633 4.593 3.960 -0.000 0.000 0.288 163 G HA3 0.633 4.593 3.960 -0.000 0.000 0.288 163 G C -1.554 172.807 174.900 -0.900 0.000 1.286 163 G CA 0.312 44.900 45.100 -0.854 0.000 0.865 163 G HN 2.282 nan 8.290 nan 0.000 0.506 164 Y N -2.411 117.592 120.300 -0.496 0.000 2.592 164 Y HA 0.843 5.393 4.550 -0.000 0.000 0.334 164 Y C -0.215 175.640 175.900 -0.075 0.000 1.136 164 Y CA -1.167 56.805 58.100 -0.214 0.000 1.042 164 Y CB 1.160 39.517 38.460 -0.172 0.000 1.325 164 Y HN 1.448 nan 8.280 nan 0.000 0.457 165 A N 2.679 125.547 122.820 0.079 0.000 2.317 165 A HA 0.735 5.054 4.320 -0.000 0.000 0.327 165 A C -1.760 175.600 177.584 -0.373 0.000 1.178 165 A CA -0.702 51.237 52.037 -0.164 0.000 0.817 165 A CB 1.288 20.176 19.000 -0.187 0.000 1.189 165 A HN 0.886 nan 8.150 nan 0.000 0.489 166 L N 2.634 123.633 121.223 -0.373 0.000 2.325 166 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 166 L C -1.566 175.052 176.870 -0.421 0.000 1.004 166 L CA -0.410 54.220 54.840 -0.351 0.000 0.823 166 L CB 0.817 42.763 42.059 -0.188 0.000 1.236 166 L HN 0.564 nan 8.230 nan 0.000 0.415 167 Y N 5.266 125.598 120.300 0.053 0.000 2.821 167 Y HA 0.636 5.186 4.550 -0.000 0.000 0.331 167 Y C 1.006 176.920 175.900 0.025 0.000 1.251 167 Y CA -0.221 57.904 58.100 0.042 0.000 1.494 167 Y CB 0.033 38.520 38.460 0.046 0.000 1.493 167 Y HN 0.706 nan 8.280 nan 0.000 0.496 168 G N 0.399 109.246 108.800 0.077 0.000 2.945 168 G HA2 0.170 4.130 3.960 -0.000 0.000 0.156 168 G HA3 0.170 4.130 3.960 -0.000 0.000 0.156 168 G C 1.110 176.047 174.900 0.062 0.000 1.375 168 G CA -0.028 45.106 45.100 0.056 0.000 1.039 168 G HN 0.403 nan 8.290 nan 0.000 0.586 169 S N -0.571 115.158 115.700 0.049 0.000 2.383 169 S HA 0.219 4.689 4.470 -0.000 0.000 0.229 169 S C 1.087 175.713 174.600 0.043 0.000 1.030 169 S CA 1.394 59.621 58.200 0.044 0.000 1.002 169 S CB -0.396 62.829 63.200 0.042 0.000 0.829 169 S HN 1.300 nan 8.310 nan 0.000 0.467 170 A N 0.352 123.198 122.820 0.043 0.000 2.430 170 A HA 0.702 5.022 4.320 -0.000 0.000 0.300 170 A C -0.287 177.328 177.584 0.051 0.000 1.124 170 A CA -0.704 51.358 52.037 0.042 0.000 0.766 170 A CB 1.130 20.149 19.000 0.031 0.000 1.328 170 A HN 0.202 nan 8.150 nan 0.000 0.424 171 T N 1.684 116.280 114.554 0.069 0.000 2.817 171 T HA 0.524 4.873 4.350 -0.000 0.000 0.293 171 T C -0.228 174.525 174.700 0.087 0.000 0.964 171 T CA 0.283 62.440 62.100 0.095 0.000 1.085 171 T CB 0.234 69.217 68.868 0.192 0.000 0.921 171 T HN 0.623 nan 8.240 nan 0.000 0.502 172 M N 4.491 124.107 119.600 0.027 0.000 2.326 172 M HA 0.614 5.094 4.480 -0.000 0.000 0.292 172 M C -1.982 174.302 176.300 -0.027 0.000 1.081 172 M CA -0.915 54.408 55.300 0.038 0.000 0.919 172 M CB 1.705 34.253 32.600 -0.086 0.000 1.634 172 M HN 0.537 nan 8.290 nan 0.000 0.451 173 L N 5.389 126.631 121.223 0.033 0.000 2.296 173 L HA 0.710 5.050 4.340 -0.000 0.000 0.286 173 L C -1.493 175.283 176.870 -0.157 0.000 1.023 173 L CA -0.677 54.062 54.840 -0.169 0.000 0.812 173 L CB 1.700 43.478 42.059 -0.468 0.000 1.223 173 L HN 0.615 nan 8.230 nan 0.000 0.421 174 V N 6.081 125.752 119.914 -0.405 0.000 2.357 174 V HA 0.378 4.498 4.120 -0.000 0.000 0.284 174 V C -0.512 175.404 176.094 -0.296 0.000 1.018 174 V CA -0.531 61.514 62.300 -0.425 0.000 0.841 174 V CB 1.598 32.887 31.823 -0.889 0.000 0.991 174 V HN 0.492 nan 8.190 nan 0.000 0.437 175 L N 5.479 126.666 121.223 -0.059 0.000 2.325 175 L HA 0.882 5.222 4.340 -0.000 0.000 0.281 175 L C 0.115 177.024 176.870 0.065 0.000 1.004 175 L CA -0.314 54.551 54.840 0.041 0.000 0.823 175 L CB 1.397 43.535 42.059 0.132 0.000 1.236 175 L HN 0.687 nan 8.230 nan 0.000 0.415 176 A N 6.894 129.767 122.820 0.088 0.000 2.271 176 A HA 0.876 5.196 4.320 -0.000 0.000 0.317 176 A C -0.579 177.193 177.584 0.313 0.000 1.245 176 A CA -0.500 51.628 52.037 0.152 0.000 0.857 176 A CB 0.603 19.691 19.000 0.146 0.000 1.175 176 A HN 0.780 nan 8.150 nan 0.000 0.512 177 M N 0.767 120.512 119.600 0.242 0.000 2.704 177 M HA 0.235 4.715 4.480 -0.000 0.000 0.284 177 M C 0.539 176.943 176.300 0.174 0.000 1.275 177 M CA -0.580 54.878 55.300 0.263 0.000 0.811 177 M CB 1.779 34.495 32.600 0.193 0.000 1.741 177 M HN 0.855 nan 8.290 nan 0.000 0.458 178 D N 0.664 121.169 120.400 0.175 0.000 2.220 178 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 178 D C 1.704 178.042 176.300 0.063 0.000 1.001 178 D CA 2.311 56.372 54.000 0.102 0.000 0.875 178 D CB 0.214 41.074 40.800 0.099 0.000 0.921 178 D HN 0.690 nan 8.370 nan 0.000 0.454 179 C N -1.404 117.945 119.300 0.081 0.000 2.539 179 C HA 0.648 5.108 4.460 -0.000 0.000 0.271 179 C C 1.317 176.354 174.990 0.078 0.000 1.412 179 C CA 0.083 59.147 59.018 0.075 0.000 1.729 179 C CB -1.218 26.575 27.740 0.088 0.000 1.739 179 C HN 0.508 nan 8.230 nan 0.000 0.570 180 G N -0.347 108.489 108.800 0.060 0.000 2.343 180 G HA2 0.244 4.204 3.960 -0.000 0.000 0.562 180 G HA3 0.244 4.204 3.960 -0.000 0.000 0.562 180 G C -1.230 173.687 174.900 0.027 0.000 1.269 180 G CA -0.227 44.887 45.100 0.023 0.000 1.011 180 G HN 0.751 nan 8.290 nan 0.000 0.498 181 V N 0.962 120.868 119.914 -0.014 0.000 2.398 181 V HA 0.662 4.782 4.120 -0.000 0.000 0.286 181 V C 0.064 176.111 176.094 -0.078 0.000 1.026 181 V CA -0.703 61.576 62.300 -0.034 0.000 0.868 181 V CB 1.413 33.203 31.823 -0.054 0.000 0.982 181 V HN 0.723 nan 8.190 nan 0.000 0.443 182 N N 2.362 120.996 118.700 -0.111 0.000 2.225 182 N HA 0.666 5.406 4.740 -0.000 0.000 0.298 182 N C -1.414 173.894 175.510 -0.338 0.000 1.076 182 N CA -0.452 52.416 53.050 -0.303 0.000 0.792 182 N CB 1.994 40.196 38.487 -0.475 0.000 1.498 182 N HN 0.618 nan 8.380 nan 0.000 0.474 183 C N 2.034 121.029 119.300 -0.507 0.000 2.340 183 C HA 0.546 5.006 4.460 -0.000 0.000 0.323 183 C C -0.977 173.741 174.990 -0.452 0.000 1.260 183 C CA -0.850 57.982 59.018 -0.311 0.000 1.464 183 C CB -1.087 26.561 27.740 -0.153 0.000 2.156 183 C HN 0.625 nan 8.230 nan 0.000 0.476 184 F N 2.774 122.664 119.950 -0.099 0.000 2.482 184 F HA 0.601 5.127 4.527 -0.000 0.000 0.331 184 F C 0.238 176.113 175.800 0.124 0.000 1.115 184 F CA -0.779 57.223 58.000 0.003 0.000 0.955 184 F CB 1.371 40.372 39.000 0.002 0.000 1.136 184 F HN 0.366 nan 8.300 nan 0.000 0.452 185 M N 4.198 123.950 119.600 0.254 0.000 2.209 185 M HA 0.426 4.906 4.480 -0.000 0.000 0.355 185 M C -1.177 175.207 176.300 0.139 0.000 1.171 185 M CA -0.873 54.533 55.300 0.176 0.000 1.069 185 M CB 1.038 33.679 32.600 0.069 0.000 1.622 185 M HN 0.531 nan 8.290 nan 0.000 0.459 186 L N 5.166 126.389 121.223 -0.000 0.000 2.360 186 L HA 0.326 4.666 4.340 -0.000 0.000 0.276 186 L C -0.741 176.017 176.870 -0.186 0.000 1.121 186 L CA 0.457 55.061 54.840 -0.394 0.000 0.845 186 L CB 0.311 42.006 42.059 -0.607 0.000 1.143 186 L HN 0.639 nan 8.230 nan 0.000 0.452 187 D N 7.245 127.536 120.400 -0.181 0.000 2.396 187 D HA 0.307 4.947 4.640 -0.000 0.000 0.225 187 D C -1.970 174.258 176.300 -0.120 0.000 1.121 187 D CA -2.092 51.847 54.000 -0.102 0.000 0.853 187 D CB 1.701 42.463 40.800 -0.064 0.000 1.043 187 D HN 0.408 nan 8.370 nan 0.000 0.500 188 P HA 0.049 nan 4.420 nan 0.000 0.241 188 P C 0.833 178.098 177.300 -0.058 0.000 1.191 188 P CA 0.224 63.275 63.100 -0.082 0.000 0.771 188 P CB 0.288 31.957 31.700 -0.053 0.000 0.929 189 A N 0.423 123.215 122.820 -0.048 0.000 2.066 189 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 189 A C 1.865 179.427 177.584 -0.036 0.000 1.157 189 A CA 1.141 53.158 52.037 -0.034 0.000 0.670 189 A CB -1.007 17.978 19.000 -0.025 0.000 0.804 189 A HN 0.397 nan 8.150 nan 0.000 0.453 190 I N -6.752 113.788 120.570 -0.050 0.000 4.442 190 I HA 0.484 4.654 4.170 -0.000 0.000 0.331 190 I C 0.940 177.018 176.117 -0.064 0.000 1.364 190 I CA 0.258 61.531 61.300 -0.045 0.000 1.207 190 I CB 0.162 38.143 38.000 -0.032 0.000 1.298 190 I HN 0.240 nan 8.210 nan 0.000 0.463 191 G N 2.192 110.932 108.800 -0.100 0.000 2.338 191 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.296 191 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.296 191 G C -0.384 174.424 174.900 -0.154 0.000 1.040 191 G CA 0.783 45.800 45.100 -0.139 0.000 1.004 191 G HN 0.628 nan 8.290 nan 0.000 0.509 192 E N -0.950 119.137 120.200 -0.189 0.000 2.256 192 E HA 0.682 5.032 4.350 -0.000 0.000 0.268 192 E C -0.518 175.974 176.600 -0.180 0.000 0.877 192 E CA -0.977 55.353 56.400 -0.117 0.000 0.757 192 E CB 0.666 30.349 29.700 -0.028 0.000 1.183 192 E HN 0.095 nan 8.360 nan 0.000 0.418 193 F N 4.429 124.388 119.950 0.015 0.000 2.421 193 F HA 0.349 4.876 4.527 -0.000 0.000 0.358 193 F C 0.101 176.001 175.800 0.168 0.000 1.115 193 F CA -0.506 57.530 58.000 0.061 0.000 1.160 193 F CB 0.593 39.573 39.000 -0.032 0.000 1.123 193 F HN 0.278 nan 8.300 nan 0.000 0.508 194 I N 5.252 126.023 120.570 0.335 0.000 2.354 194 I HA 0.160 4.329 4.170 -0.000 0.000 0.292 194 I C -0.243 175.988 176.117 0.189 0.000 0.989 194 I CA -0.943 60.497 61.300 0.233 0.000 1.188 194 I CB 1.381 39.440 38.000 0.099 0.000 1.342 194 I HN 0.347 nan 8.210 nan 0.000 0.457 195 L N 8.468 129.746 121.223 0.092 0.000 2.534 195 L HA 0.048 4.388 4.340 -0.000 0.000 0.271 195 L C 0.849 177.572 176.870 -0.245 0.000 1.178 195 L CA 0.684 55.292 54.840 -0.387 0.000 0.907 195 L CB 0.674 42.493 42.059 -0.401 0.000 1.164 195 L HN 0.558 nan 8.230 nan 0.000 0.482 196 V N -0.282 119.462 119.914 -0.284 0.000 3.473 196 V HA 0.481 4.601 4.120 -0.000 0.000 0.253 196 V C -0.112 175.880 176.094 -0.168 0.000 1.340 196 V CA 0.075 62.281 62.300 -0.158 0.000 1.103 196 V CB 0.431 32.203 31.823 -0.087 0.000 0.881 196 V HN 0.689 nan 8.190 nan 0.000 0.451 197 D N 1.410 121.666 120.400 -0.240 0.000 2.788 197 D HA 0.516 5.156 4.640 -0.000 0.000 0.247 197 D C -1.050 175.095 176.300 -0.259 0.000 1.236 197 D CA -0.186 53.693 54.000 -0.201 0.000 0.898 197 D CB 2.478 43.185 40.800 -0.154 0.000 1.401 197 D HN 0.342 nan 8.370 nan 0.000 0.549 198 K N 0.549 120.835 120.400 -0.191 0.000 2.123 198 K HA 0.222 4.542 4.320 -0.000 0.000 0.259 198 K C -0.058 176.476 176.600 -0.109 0.000 0.960 198 K CA -0.737 55.448 56.287 -0.170 0.000 0.872 198 K CB 1.167 33.602 32.500 -0.108 0.000 1.079 198 K HN 0.168 nan 8.250 nan 0.000 0.440 199 D N 1.288 121.642 120.400 -0.077 0.000 2.779 199 D HA -0.167 4.473 4.640 -0.000 0.000 0.223 199 D C -0.894 175.372 176.300 -0.056 0.000 1.227 199 D CA 0.404 54.379 54.000 -0.041 0.000 0.653 199 D CB -0.461 40.331 40.800 -0.014 0.000 0.973 199 D HN 0.161 nan 8.370 nan 0.000 0.402 200 V N 2.084 121.953 119.914 -0.075 0.000 2.637 200 V HA 0.114 4.234 4.120 -0.000 0.000 0.296 200 V C 0.762 176.819 176.094 -0.062 0.000 1.046 200 V CA 0.285 62.538 62.300 -0.078 0.000 1.066 200 V CB 1.489 33.256 31.823 -0.094 0.000 0.968 200 V HN 0.097 nan 8.190 nan 0.000 0.483 201 K N 4.904 125.269 120.400 -0.059 0.000 2.316 201 K HA 0.526 4.845 4.320 -0.000 0.000 0.251 201 K C -0.485 176.086 176.600 -0.048 0.000 0.934 201 K CA -0.710 55.549 56.287 -0.047 0.000 0.802 201 K CB 2.724 35.201 32.500 -0.038 0.000 1.171 201 K HN 0.620 nan 8.250 nan 0.000 0.426 202 I N 1.568 122.116 120.570 -0.037 0.000 2.638 202 I HA 0.064 4.234 4.170 -0.000 0.000 0.286 202 I C 0.305 176.411 176.117 -0.018 0.000 1.088 202 I CA -0.270 61.013 61.300 -0.029 0.000 1.397 202 I CB 0.644 38.637 38.000 -0.013 0.000 1.414 202 I HN 0.349 nan 8.210 nan 0.000 0.566 203 K N 5.522 125.913 120.400 -0.015 0.000 2.485 203 K HA -0.092 4.228 4.320 -0.000 0.000 0.277 203 K C 0.843 177.452 176.600 0.015 0.000 0.990 203 K CA 0.294 56.579 56.287 -0.003 0.000 0.994 203 K CB 0.599 33.100 32.500 0.002 0.000 0.906 203 K HN 0.526 nan 8.250 nan 0.000 0.488 204 K N 2.163 122.574 120.400 0.018 0.000 2.147 204 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 204 K C 0.111 176.742 176.600 0.052 0.000 1.049 204 K CA 1.532 57.837 56.287 0.031 0.000 0.936 204 K CB 0.236 32.751 32.500 0.026 0.000 0.722 204 K HN 0.349 nan 8.250 nan 0.000 0.446 205 K N -0.856 119.575 120.400 0.052 0.000 2.525 205 K HA 0.327 4.647 4.320 -0.000 0.000 0.254 205 K C -0.951 175.674 176.600 0.041 0.000 0.934 205 K CA -0.719 55.615 56.287 0.079 0.000 0.802 205 K CB 2.003 34.560 32.500 0.095 0.000 1.295 205 K HN 0.167 nan 8.250 nan 0.000 0.433 206 G N 1.317 110.138 108.800 0.035 0.000 2.971 206 G HA2 0.432 4.392 3.960 -0.000 0.000 0.235 206 G HA3 0.432 4.392 3.960 -0.000 0.000 0.235 206 G C -0.533 174.149 174.900 -0.364 0.000 1.351 206 G CA -0.433 44.626 45.100 -0.069 0.000 1.039 206 G HN 0.531 nan 8.290 nan 0.000 0.563 207 K N -0.728 119.377 120.400 -0.492 0.000 2.684 207 K HA 0.321 4.641 4.320 -0.000 0.000 0.189 207 K C -0.827 175.443 176.600 -0.549 0.000 1.154 207 K CA 0.051 55.807 56.287 -0.884 0.000 1.109 207 K CB 0.894 33.145 32.500 -0.415 0.000 0.826 207 K HN 0.278 nan 8.250 nan 0.000 0.501 208 I N 1.331 121.753 120.570 -0.247 0.000 2.619 208 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 208 I C -1.081 175.211 176.117 0.292 0.000 1.100 208 I CA -1.326 59.986 61.300 0.019 0.000 1.043 208 I CB 1.747 39.718 38.000 -0.049 0.000 1.239 208 I HN 0.006 nan 8.210 nan 0.000 0.420 209 Y N 3.322 123.773 120.300 0.251 0.000 2.446 209 Y HA 0.796 5.346 4.550 -0.000 0.000 0.345 209 Y C -0.607 175.398 175.900 0.175 0.000 0.984 209 Y CA -1.135 57.109 58.100 0.238 0.000 1.058 209 Y CB 1.851 40.437 38.460 0.209 0.000 1.220 209 Y HN 0.389 nan 8.280 nan 0.000 0.455 210 S N 6.046 121.905 115.700 0.264 0.000 2.756 210 S HA 0.796 5.266 4.470 -0.000 0.000 0.303 210 S C -1.342 173.352 174.600 0.158 0.000 1.135 210 S CA -0.578 57.776 58.200 0.258 0.000 1.066 210 S CB -0.018 63.452 63.200 0.451 0.000 1.008 210 S HN 1.101 nan 8.310 nan 0.000 0.482 211 L N 2.477 123.687 121.223 -0.021 0.000 2.869 211 L HA 0.662 5.002 4.340 -0.000 0.000 0.265 211 L C -1.331 174.965 176.870 -0.958 0.000 1.011 211 L CA -1.090 53.450 54.840 -0.499 0.000 0.913 211 L CB 1.459 43.308 42.059 -0.349 0.000 1.490 211 L HN 0.462 nan 8.230 nan 0.000 0.410 212 N N 1.515 119.498 118.700 -1.195 0.000 2.421 212 N HA 0.104 4.844 4.740 -0.000 0.000 0.260 212 N C 0.277 175.713 175.510 -0.123 0.000 1.173 212 N CA 0.257 52.879 53.050 -0.712 0.000 0.960 212 N CB 0.493 38.733 38.487 -0.413 0.000 1.273 212 N HN 0.784 nan 8.380 nan 0.000 0.497 213 E N 1.331 121.497 120.200 -0.056 0.000 2.511 213 E HA -0.022 4.328 4.350 -0.000 0.000 0.196 213 E C 1.411 177.977 176.600 -0.057 0.000 1.066 213 E CA 0.057 56.524 56.400 0.112 0.000 0.871 213 E CB 0.178 29.963 29.700 0.143 0.000 0.863 213 E HN 0.679 nan 8.360 nan 0.000 0.520 214 G N 0.295 109.000 108.800 -0.158 0.000 2.509 214 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 214 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 214 G C 0.810 175.446 174.900 -0.440 0.000 1.124 214 G CA 0.347 45.278 45.100 -0.283 0.000 0.776 214 G HN 0.260 nan 8.290 nan 0.000 0.547 215 Y N 0.571 120.666 120.300 -0.342 0.000 2.493 215 Y HA 0.454 5.004 4.550 -0.000 0.000 0.275 215 Y C 2.461 177.650 175.900 -1.186 0.000 1.183 215 Y CA -0.608 57.141 58.100 -0.584 0.000 1.258 215 Y CB 0.060 38.246 38.460 -0.457 0.000 1.108 215 Y HN 0.215 nan 8.280 nan 0.000 0.521 216 A N 0.523 122.868 122.820 -0.791 0.000 1.971 216 A HA -0.322 3.998 4.320 -0.000 0.000 0.222 216 A C 2.286 179.617 177.584 -0.421 0.000 1.182 216 A CA 2.141 53.802 52.037 -0.625 0.000 0.649 216 A CB -0.433 18.474 19.000 -0.155 0.000 0.818 216 A HN 0.442 nan 8.150 nan 0.000 0.458 217 K N -1.242 118.983 120.400 -0.292 0.000 2.362 217 K HA -0.138 4.182 4.320 -0.000 0.000 0.200 217 K C 0.403 176.926 176.600 -0.129 0.000 1.046 217 K CA 1.387 57.584 56.287 -0.150 0.000 0.952 217 K CB -0.036 32.403 32.500 -0.103 0.000 0.753 217 K HN 0.375 nan 8.250 nan 0.000 0.466 218 D N -0.804 119.464 120.400 -0.220 0.000 2.379 218 D HA 0.053 4.693 4.640 -0.000 0.000 0.208 218 D C -0.453 175.856 176.300 0.014 0.000 1.065 218 D CA 0.087 54.032 54.000 -0.091 0.000 0.848 218 D CB 0.227 41.002 40.800 -0.041 0.000 0.949 218 D HN -0.040 nan 8.370 nan 0.000 0.509 219 F N 2.078 122.046 119.950 0.030 0.000 2.471 219 F HA 0.153 4.680 4.527 -0.000 0.000 0.353 219 F C 1.127 176.921 175.800 -0.010 0.000 1.113 219 F CA -1.838 56.168 58.000 0.011 0.000 1.262 219 F CB 0.016 39.023 39.000 0.011 0.000 1.146 219 F HN -0.117 nan 8.300 nan 0.000 0.578 220 D N 3.050 123.572 120.400 0.204 0.000 2.368 220 D HA 0.115 4.755 4.640 -0.000 0.000 0.240 220 D C -2.194 174.092 176.300 -0.024 0.000 1.169 220 D CA -1.259 52.775 54.000 0.057 0.000 0.906 220 D CB 0.198 41.016 40.800 0.030 0.000 1.187 220 D HN 0.185 nan 8.370 nan 0.000 0.435 221 P HA -0.103 nan 4.420 nan 0.000 0.220 221 P C 1.076 178.027 177.300 -0.581 0.000 1.148 221 P CA 1.632 64.554 63.100 -0.298 0.000 0.803 221 P CB -0.024 31.495 31.700 -0.302 0.000 0.782 222 A N -0.242 122.218 122.820 -0.600 0.000 1.845 222 A HA -0.168 4.151 4.320 -0.000 0.000 0.215 222 A C 2.311 179.822 177.584 -0.121 0.000 1.195 222 A CA 2.036 53.790 52.037 -0.471 0.000 0.616 222 A CB -1.720 17.084 19.000 -0.327 0.000 0.832 222 A HN 0.020 nan 8.150 nan 0.000 0.443 223 V N 0.035 119.967 119.914 0.031 0.000 2.282 223 V HA -0.282 3.837 4.120 -0.000 0.000 0.249 223 V C 2.732 178.836 176.094 0.017 0.000 1.057 223 V CA 2.589 64.929 62.300 0.067 0.000 1.032 223 V CB -1.560 30.105 31.823 -0.264 0.000 0.645 223 V HN 0.626 nan 8.190 nan 0.000 0.447 224 T N -0.577 113.989 114.554 0.020 0.000 2.684 224 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 224 T C 1.892 176.607 174.700 0.024 0.000 1.036 224 T CA 1.942 64.082 62.100 0.066 0.000 1.148 224 T CB -0.246 68.667 68.868 0.076 0.000 0.863 224 T HN 0.677 nan 8.240 nan 0.000 0.436 225 E N -0.337 119.860 120.200 -0.005 0.000 2.072 225 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 225 E C 2.052 178.671 176.600 0.032 0.000 0.985 225 E CA 0.844 57.262 56.400 0.030 0.000 0.801 225 E CB -0.229 29.535 29.700 0.106 0.000 0.750 225 E HN 0.608 nan 8.360 nan 0.000 0.452 226 Y N 1.141 121.413 120.300 -0.047 0.000 2.128 226 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 226 Y C 1.968 177.787 175.900 -0.135 0.000 1.154 226 Y CA 1.608 59.683 58.100 -0.042 0.000 1.149 226 Y CB -0.115 38.411 38.460 0.111 0.000 0.976 226 Y HN 0.110 nan 8.280 nan 0.000 0.505 227 I N 0.327 120.774 120.570 -0.205 0.000 2.394 227 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 227 I C 2.267 178.188 176.117 -0.327 0.000 1.136 227 I CA 1.352 62.401 61.300 -0.419 0.000 1.425 227 I CB -1.464 36.383 38.000 -0.254 0.000 1.079 227 I HN 0.334 nan 8.210 nan 0.000 0.425 228 Q N 1.297 121.021 119.800 -0.127 0.000 2.119 228 Q HA -0.128 4.211 4.340 -0.000 0.000 0.201 228 Q C 2.323 178.319 176.000 -0.006 0.000 0.972 228 Q CA 1.485 57.306 55.803 0.029 0.000 0.847 228 Q CB -0.084 28.673 28.738 0.032 0.000 0.903 228 Q HN 0.346 nan 8.270 nan 0.000 0.433 229 R N -0.312 120.087 120.500 -0.167 0.000 2.096 229 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 229 R C 1.922 178.012 176.300 -0.350 0.000 1.127 229 R CA 1.302 57.268 56.100 -0.223 0.000 0.968 229 R CB -0.070 30.057 30.300 -0.288 0.000 0.861 229 R HN 0.086 nan 8.270 nan 0.000 0.440 230 K N 0.703 120.763 120.400 -0.566 0.000 2.217 230 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 230 K C 1.678 178.082 176.600 -0.327 0.000 1.051 230 K CA 1.170 57.069 56.287 -0.647 0.000 0.952 230 K CB 0.111 32.061 32.500 -0.918 0.000 0.736 230 K HN 0.220 nan 8.250 nan 0.000 0.453 231 K N -0.669 119.550 120.400 -0.301 0.000 2.202 231 K HA 0.117 4.437 4.320 -0.000 0.000 0.201 231 K C 0.083 176.303 176.600 -0.633 0.000 1.051 231 K CA 0.442 56.478 56.287 -0.418 0.000 0.977 231 K CB 0.354 32.556 32.500 -0.497 0.000 0.792 231 K HN -0.037 nan 8.250 nan 0.000 0.469 232 F N 1.863 121.765 119.950 -0.081 0.000 2.531 232 F HA 0.301 4.828 4.527 -0.000 0.000 0.333 232 F C -2.529 173.231 175.800 -0.068 0.000 1.292 232 F CA -2.696 55.272 58.000 -0.054 0.000 1.184 232 F CB 0.748 39.720 39.000 -0.047 0.000 1.426 232 F HN -0.244 nan 8.300 nan 0.000 0.559 233 P HA 0.093 nan 4.420 nan 0.000 0.267 233 P C -2.050 175.267 177.300 0.028 0.000 1.205 233 P CA -1.022 62.077 63.100 -0.002 0.000 0.765 233 P CB 0.628 32.327 31.700 -0.001 0.000 0.828 234 P HA -0.125 nan 4.420 nan 0.000 0.221 234 P C 0.690 178.001 177.300 0.018 0.000 1.150 234 P CA 1.322 64.431 63.100 0.015 0.000 0.800 234 P CB -0.056 31.645 31.700 0.002 0.000 0.787 235 D N -1.969 118.442 120.400 0.019 0.000 2.328 235 D HA 0.004 4.644 4.640 -0.000 0.000 0.221 235 D C 0.122 176.438 176.300 0.026 0.000 1.072 235 D CA -0.366 53.647 54.000 0.022 0.000 0.850 235 D CB -1.404 39.411 40.800 0.025 0.000 0.922 235 D HN -0.034 nan 8.370 nan 0.000 0.516 236 N N -0.021 118.697 118.700 0.030 0.000 2.693 236 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 236 N C -0.295 175.235 175.510 0.033 0.000 1.119 236 N CA 0.939 54.009 53.050 0.033 0.000 0.717 236 N CB -1.077 37.429 38.487 0.031 0.000 1.071 236 N HN 0.522 nan 8.380 nan 0.000 0.555 237 S N -1.115 114.608 115.700 0.038 0.000 2.617 237 S HA 0.581 5.051 4.470 -0.000 0.000 0.255 237 S C 0.785 175.414 174.600 0.048 0.000 1.318 237 S CA -0.404 57.824 58.200 0.047 0.000 0.978 237 S CB 0.982 64.221 63.200 0.065 0.000 0.961 237 S HN 0.434 nan 8.310 nan 0.000 0.582 238 A N 1.345 124.198 122.820 0.054 0.000 2.425 238 A HA 0.562 4.882 4.320 -0.000 0.000 0.249 238 A C -2.305 175.331 177.584 0.087 0.000 1.084 238 A CA -1.357 50.709 52.037 0.049 0.000 0.781 238 A CB -1.020 18.000 19.000 0.035 0.000 1.019 238 A HN 0.686 nan 8.150 nan 0.000 0.490 239 P HA 0.203 nan 4.420 nan 0.000 0.271 239 P C -0.726 176.696 177.300 0.203 0.000 1.218 239 P CA -0.015 63.129 63.100 0.073 0.000 0.780 239 P CB 0.179 31.852 31.700 -0.046 0.000 0.901 240 Y N 0.597 120.913 120.300 0.026 0.000 2.457 240 Y HA 0.365 4.915 4.550 -0.000 0.000 0.341 240 Y C 1.683 177.637 175.900 0.092 0.000 1.240 240 Y CA 0.128 58.284 58.100 0.093 0.000 1.437 240 Y CB -0.230 38.358 38.460 0.214 0.000 1.328 240 Y HN 0.401 nan 8.280 nan 0.000 0.588 241 G N 0.322 109.186 108.800 0.107 0.000 2.504 241 G HA2 0.553 4.513 3.960 -0.000 0.000 0.288 241 G HA3 0.553 4.513 3.960 -0.000 0.000 0.288 241 G C -1.217 173.577 174.900 -0.178 0.000 1.182 241 G CA -0.379 44.708 45.100 -0.022 0.000 0.894 241 G HN 0.799 nan 8.290 nan 0.000 0.521 242 A N 1.224 123.865 122.820 -0.298 0.000 2.318 242 A HA 0.857 5.177 4.320 -0.000 0.000 0.324 242 A C -0.091 177.337 177.584 -0.260 0.000 1.170 242 A CA -0.738 50.961 52.037 -0.564 0.000 0.810 242 A CB 1.198 19.879 19.000 -0.532 0.000 1.198 242 A HN 0.526 nan 8.150 nan 0.000 0.484 243 R N 0.749 121.134 120.500 -0.192 0.000 2.673 243 R HA 0.473 4.813 4.340 -0.000 0.000 0.281 243 R C -2.233 174.139 176.300 0.120 0.000 0.991 243 R CA -0.513 55.563 56.100 -0.040 0.000 0.896 243 R CB 1.750 32.021 30.300 -0.049 0.000 1.201 243 R HN 0.776 nan 8.270 nan 0.000 0.457 244 Y N 1.762 122.054 120.300 -0.013 0.000 2.347 244 Y HA 0.133 4.683 4.550 -0.000 0.000 0.339 244 Y C 0.366 176.301 175.900 0.059 0.000 1.152 244 Y CA -0.416 57.716 58.100 0.052 0.000 1.321 244 Y CB 0.718 39.205 38.460 0.046 0.000 1.137 244 Y HN 0.336 nan 8.280 nan 0.000 0.486 245 V N 3.142 122.867 119.914 -0.316 0.000 2.358 245 V HA -0.013 4.107 4.120 -0.000 0.000 0.246 245 V C 1.784 177.666 176.094 -0.354 0.000 1.047 245 V CA 2.191 64.345 62.300 -0.243 0.000 1.035 245 V CB -0.880 30.846 31.823 -0.163 0.000 0.658 245 V HN 1.255 nan 8.190 nan 0.000 0.452 246 G N 0.205 108.560 108.800 -0.742 0.000 2.141 246 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.231 246 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.231 246 G C 0.294 175.117 174.900 -0.128 0.000 0.984 246 G CA 0.360 45.187 45.100 -0.455 0.000 0.660 246 G HN 0.851 nan 8.290 nan 0.000 0.525 247 S N -0.577 115.027 115.700 -0.161 0.000 2.647 247 S HA 0.649 5.119 4.470 -0.000 0.000 0.300 247 S C 1.238 175.756 174.600 -0.137 0.000 1.129 247 S CA 0.308 58.463 58.200 -0.076 0.000 1.029 247 S CB 1.266 64.436 63.200 -0.050 0.000 1.007 247 S HN 0.403 nan 8.310 nan 0.000 0.484 248 M N 4.682 124.217 119.600 -0.109 0.000 2.132 248 M HA -0.044 4.436 4.480 -0.000 0.000 0.263 248 M C 1.282 177.362 176.300 -0.367 0.000 1.065 248 M CA 1.918 57.072 55.300 -0.243 0.000 1.122 248 M CB -0.296 32.230 32.600 -0.123 0.000 1.365 248 M HN 0.698 nan 8.290 nan 0.000 0.411 249 V N 0.897 120.641 119.914 -0.283 0.000 2.287 249 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 249 V C 2.673 178.575 176.094 -0.320 0.000 1.053 249 V CA 2.025 64.086 62.300 -0.399 0.000 1.027 249 V CB -1.620 30.040 31.823 -0.272 0.000 0.646 249 V HN 0.637 nan 8.190 nan 0.000 0.447 250 A N -0.123 122.581 122.820 -0.194 0.000 1.877 250 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 250 A C 2.051 179.562 177.584 -0.122 0.000 1.186 250 A CA 2.080 54.051 52.037 -0.110 0.000 0.620 250 A CB -0.611 18.340 19.000 -0.082 0.000 0.822 250 A HN 0.561 nan 8.150 nan 0.000 0.443 251 D N -0.365 119.895 120.400 -0.233 0.000 2.123 251 D HA -0.074 4.565 4.640 -0.000 0.000 0.200 251 D C 2.133 178.250 176.300 -0.305 0.000 0.976 251 D CA 1.435 55.286 54.000 -0.247 0.000 0.831 251 D CB -0.382 40.227 40.800 -0.319 0.000 0.974 251 D HN 0.219 nan 8.370 nan 0.000 0.469 252 V N 0.830 120.454 119.914 -0.483 0.000 2.343 252 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 252 V C 2.330 178.325 176.094 -0.165 0.000 1.051 252 V CA 1.619 63.693 62.300 -0.377 0.000 1.036 252 V CB -0.581 30.958 31.823 -0.474 0.000 0.654 252 V HN 0.202 nan 8.190 nan 0.000 0.451 253 H N 0.586 119.516 119.070 -0.234 0.000 2.290 253 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 253 H C 2.507 177.851 175.328 0.028 0.000 1.087 253 H CA 2.345 58.380 56.048 -0.022 0.000 1.291 253 H CB -0.173 29.618 29.762 0.048 0.000 1.369 253 H HN 0.163 nan 8.280 nan 0.000 0.492 254 R N -0.416 120.101 120.500 0.029 0.000 2.113 254 R HA -0.164 4.176 4.340 -0.000 0.000 0.244 254 R C 1.927 178.260 176.300 0.056 0.000 1.142 254 R CA 2.189 58.329 56.100 0.066 0.000 0.953 254 R CB -0.583 29.764 30.300 0.078 0.000 0.860 254 R HN 0.421 nan 8.270 nan 0.000 0.438 255 T N 1.842 116.407 114.554 0.019 0.000 2.746 255 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 255 T C 1.716 176.422 174.700 0.010 0.000 1.039 255 T CA 1.295 63.422 62.100 0.046 0.000 1.142 255 T CB -0.257 68.647 68.868 0.060 0.000 0.866 255 T HN 0.183 nan 8.240 nan 0.000 0.444 256 L N 1.200 122.394 121.223 -0.047 0.000 2.046 256 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 256 L C 2.376 179.166 176.870 -0.133 0.000 1.077 256 L CA 1.569 56.364 54.840 -0.075 0.000 0.747 256 L CB -0.600 41.419 42.059 -0.068 0.000 0.896 256 L HN 0.080 nan 8.230 nan 0.000 0.432 257 V N -1.551 118.232 119.914 -0.218 0.000 2.346 257 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 257 V C 1.923 177.850 176.094 -0.278 0.000 1.037 257 V CA 1.699 63.821 62.300 -0.298 0.000 1.029 257 V CB -0.680 30.902 31.823 -0.401 0.000 0.663 257 V HN 0.432 nan 8.190 nan 0.000 0.454 258 Y N 0.197 120.441 120.300 -0.094 0.000 2.462 258 Y HA 0.506 5.056 4.550 -0.000 0.000 0.261 258 Y C 1.403 177.272 175.900 -0.053 0.000 1.146 258 Y CA 0.507 58.568 58.100 -0.065 0.000 1.283 258 Y CB 0.303 38.728 38.460 -0.057 0.000 1.090 258 Y HN 0.372 nan 8.280 nan 0.000 0.526 259 G N -0.364 108.488 108.800 0.087 0.000 2.757 259 G HA2 0.306 4.266 3.960 -0.000 0.000 0.638 259 G HA3 0.306 4.266 3.960 -0.000 0.000 0.638 259 G C 0.098 175.049 174.900 0.084 0.000 1.344 259 G CA -0.516 44.621 45.100 0.062 0.000 0.855 259 G HN 1.085 nan 8.290 nan 0.000 0.537 260 G N -1.253 107.606 108.800 0.099 0.000 2.337 260 G HA2 0.460 4.420 3.960 -0.000 0.000 0.197 260 G HA3 0.460 4.420 3.960 -0.000 0.000 0.197 260 G C -0.642 174.385 174.900 0.211 0.000 1.238 260 G CA 0.177 45.371 45.100 0.157 0.000 1.119 260 G HN 2.276 nan 8.290 nan 0.000 0.514 261 I N -0.517 120.215 120.570 0.269 0.000 2.692 261 I HA 0.734 4.904 4.170 -0.000 0.000 0.293 261 I C -1.568 174.711 176.117 0.270 0.000 1.200 261 I CA -1.161 60.286 61.300 0.244 0.000 1.036 261 I CB 1.804 39.955 38.000 0.252 0.000 1.258 261 I HN 0.812 nan 8.210 nan 0.000 0.421 262 F N 8.061 128.046 119.950 0.059 0.000 2.495 262 F HA 0.801 5.328 4.527 -0.000 0.000 0.327 262 F C -1.932 173.867 175.800 -0.001 0.000 1.103 262 F CA -0.674 57.366 58.000 0.066 0.000 0.949 262 F CB 1.470 40.507 39.000 0.062 0.000 1.142 262 F HN 0.195 nan 8.300 nan 0.000 0.457 263 L N 6.793 127.454 121.223 -0.936 0.000 2.436 263 L HA 0.377 4.716 4.340 -0.000 0.000 0.268 263 L C -1.685 174.692 176.870 -0.823 0.000 0.974 263 L CA -0.652 53.735 54.840 -0.755 0.000 0.826 263 L CB 1.860 43.605 42.059 -0.524 0.000 1.291 263 L HN 0.567 nan 8.230 nan 0.000 0.406 264 Y N 4.137 124.095 120.300 -0.570 0.000 2.662 264 Y HA 0.515 5.065 4.550 -0.000 0.000 0.358 264 Y C -2.535 173.251 175.900 -0.191 0.000 1.041 264 Y CA -2.796 55.133 58.100 -0.285 0.000 1.184 264 Y CB 0.854 39.250 38.460 -0.106 0.000 1.114 264 Y HN 0.401 nan 8.280 nan 0.000 0.650 265 P HA 0.263 nan 4.420 nan 0.000 0.274 265 P C -0.476 176.899 177.300 0.125 0.000 1.256 265 P CA -0.349 62.754 63.100 0.005 0.000 0.795 265 P CB 0.744 32.374 31.700 -0.117 0.000 1.038 266 A N 1.652 124.522 122.820 0.083 0.000 2.531 266 A HA 0.323 4.643 4.320 -0.000 0.000 0.236 266 A C 0.469 178.097 177.584 0.074 0.000 1.062 266 A CA 0.357 52.434 52.037 0.066 0.000 0.760 266 A CB -1.074 17.960 19.000 0.057 0.000 0.995 266 A HN 0.797 nan 8.150 nan 0.000 0.501 267 N N 0.084 118.784 118.700 0.000 0.000 2.831 267 N HA 0.354 5.094 4.740 -0.000 0.000 0.276 267 N C 0.110 175.607 175.510 -0.023 0.000 1.416 267 N CA -0.786 52.239 53.050 -0.042 0.000 0.799 267 N CB 0.858 39.172 38.487 -0.289 0.000 1.554 267 N HN 0.380 nan 8.380 nan 0.000 0.541 268 K N -0.234 120.167 120.400 0.002 0.000 2.147 268 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 268 K C 0.938 177.552 176.600 0.024 0.000 1.049 268 K CA 1.334 57.635 56.287 0.023 0.000 0.936 268 K CB -0.123 32.399 32.500 0.037 0.000 0.722 268 K HN 0.470 nan 8.250 nan 0.000 0.446 269 K N -0.122 120.295 120.400 0.028 0.000 2.228 269 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 269 K C 0.297 176.901 176.600 0.006 0.000 1.051 269 K CA 0.683 56.993 56.287 0.038 0.000 0.960 269 K CB 0.428 32.986 32.500 0.097 0.000 0.743 269 K HN -0.127 nan 8.250 nan 0.000 0.458 270 S N 1.549 117.233 115.700 -0.026 0.000 2.158 270 S HA 0.172 4.642 4.470 -0.000 0.000 0.160 270 S C -2.230 172.359 174.600 -0.018 0.000 1.693 270 S CA -0.992 57.189 58.200 -0.031 0.000 1.251 270 S CB 1.324 64.487 63.200 -0.061 0.000 1.153 270 S HN 0.060 nan 8.310 nan 0.000 0.439 271 P HA -0.001 nan 4.420 nan 0.000 0.229 271 P C 0.216 177.522 177.300 0.011 0.000 1.160 271 P CA 0.802 63.908 63.100 0.009 0.000 0.777 271 P CB -0.045 31.663 31.700 0.013 0.000 0.814 272 N N -0.284 118.415 118.700 -0.002 0.000 2.279 272 N HA 0.306 5.046 4.740 -0.000 0.000 0.226 272 N C 0.525 176.023 175.510 -0.020 0.000 1.126 272 N CA 0.132 53.178 53.050 -0.006 0.000 0.846 272 N CB 0.234 38.715 38.487 -0.010 0.000 1.050 272 N HN 0.084 nan 8.380 nan 0.000 0.502 273 G N 1.234 110.022 108.800 -0.019 0.000 2.829 273 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.628 273 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.628 273 G C 0.225 175.052 174.900 -0.122 0.000 1.412 273 G CA 0.027 45.099 45.100 -0.046 0.000 0.864 273 G HN 0.325 nan 8.290 nan 0.000 0.544 274 K N -0.891 119.342 120.400 -0.278 0.000 2.329 274 K HA 0.395 4.714 4.320 -0.000 0.000 0.198 274 K C 1.316 177.715 176.600 -0.335 0.000 1.085 274 K CA 0.333 56.384 56.287 -0.394 0.000 0.961 274 K CB -0.035 31.968 32.500 -0.829 0.000 0.971 274 K HN 0.564 nan 8.250 nan 0.000 0.502 275 L N 2.904 123.913 121.223 -0.356 0.000 2.436 275 L HA 0.290 4.630 4.340 -0.000 0.000 0.265 275 L C 0.223 177.008 176.870 -0.142 0.000 1.168 275 L CA -0.894 53.833 54.840 -0.189 0.000 0.815 275 L CB 0.661 42.661 42.059 -0.097 0.000 1.109 275 L HN 0.129 nan 8.230 nan 0.000 0.462 276 R N 1.849 122.258 120.500 -0.152 0.000 2.265 276 R HA 0.129 4.469 4.340 -0.000 0.000 0.314 276 R C 0.726 176.836 176.300 -0.317 0.000 1.053 276 R CA -0.581 55.347 56.100 -0.287 0.000 0.931 276 R CB 1.023 30.990 30.300 -0.555 0.000 1.024 276 R HN 0.507 nan 8.270 nan 0.000 0.457 277 L N 4.091 125.162 121.223 -0.254 0.000 1.989 277 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 277 L C 1.849 178.607 176.870 -0.187 0.000 1.071 277 L CA 1.873 56.612 54.840 -0.168 0.000 0.749 277 L CB -0.350 41.642 42.059 -0.111 0.000 0.890 277 L HN 0.611 nan 8.230 nan 0.000 0.431 278 L N -1.182 119.856 121.223 -0.308 0.000 2.056 278 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 278 L C 1.960 178.812 176.870 -0.030 0.000 1.078 278 L CA 1.911 56.664 54.840 -0.146 0.000 0.749 278 L CB -0.696 41.303 42.059 -0.101 0.000 0.901 278 L HN 0.568 nan 8.230 nan 0.000 0.433 279 Y N -3.539 116.798 120.300 0.061 0.000 2.588 279 Y HA 0.384 4.934 4.550 -0.000 0.000 0.247 279 Y C 1.503 177.438 175.900 0.059 0.000 1.157 279 Y CA -0.537 57.607 58.100 0.073 0.000 1.215 279 Y CB -0.073 38.421 38.460 0.057 0.000 1.245 279 Y HN 0.010 nan 8.280 nan 0.000 0.534 280 E N 0.059 120.273 120.200 0.023 0.000 2.870 280 E HA 0.042 4.392 4.350 -0.000 0.000 0.185 280 E C 1.515 178.123 176.600 0.012 0.000 1.084 280 E CA 0.729 57.157 56.400 0.046 0.000 1.246 280 E CB -0.319 29.403 29.700 0.036 0.000 1.382 280 E HN 0.306 nan 8.360 nan 0.000 0.492 281 C N 1.734 121.025 119.300 -0.014 0.000 2.413 281 C HA -0.132 4.328 4.460 -0.000 0.000 0.278 281 C C 2.468 177.477 174.990 0.032 0.000 1.224 281 C CA 1.239 60.264 59.018 0.012 0.000 1.732 281 C CB -1.390 26.346 27.740 -0.007 0.000 2.050 281 C HN 0.475 nan 8.230 nan 0.000 0.463 282 N N 1.100 119.820 118.700 0.033 0.000 2.018 282 N HA -0.143 4.597 4.740 -0.000 0.000 0.196 282 N C -0.995 174.564 175.510 0.082 0.000 1.043 282 N CA 1.664 54.759 53.050 0.074 0.000 0.856 282 N CB -0.907 37.646 38.487 0.109 0.000 1.042 282 N HN 0.426 nan 8.380 nan 0.000 0.423 283 P HA -0.143 nan 4.420 nan 0.000 0.215 283 P C 1.175 178.523 177.300 0.081 0.000 1.153 283 P CA 1.282 64.399 63.100 0.028 0.000 0.853 283 P CB 0.072 31.762 31.700 -0.016 0.000 0.788 284 M N -1.050 118.582 119.600 0.054 0.000 2.175 284 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 284 M C 2.134 178.474 176.300 0.067 0.000 1.063 284 M CA 1.747 57.073 55.300 0.044 0.000 1.119 284 M CB -2.052 30.533 32.600 -0.025 0.000 1.377 284 M HN -0.106 nan 8.290 nan 0.000 0.415 285 A N -0.937 121.929 122.820 0.077 0.000 1.933 285 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 285 A C 2.174 179.809 177.584 0.085 0.000 1.175 285 A CA 1.296 53.376 52.037 0.072 0.000 0.628 285 A CB -1.047 17.997 19.000 0.073 0.000 0.814 285 A HN 0.493 nan 8.150 nan 0.000 0.444 286 Y N 0.509 120.810 120.300 0.001 0.000 2.163 286 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 286 Y C 2.370 178.267 175.900 -0.005 0.000 1.136 286 Y CA 1.933 60.029 58.100 -0.007 0.000 1.147 286 Y CB -0.281 38.159 38.460 -0.032 0.000 0.987 286 Y HN 0.067 nan 8.280 nan 0.000 0.509 287 V N 0.181 120.141 119.914 0.077 0.000 2.295 287 V HA -0.372 3.748 4.120 -0.000 0.000 0.246 287 V C 2.448 178.517 176.094 -0.042 0.000 1.049 287 V CA 2.018 64.326 62.300 0.013 0.000 1.024 287 V CB -0.689 31.209 31.823 0.126 0.000 0.648 287 V HN 0.427 nan 8.190 nan 0.000 0.447 288 M N -0.394 119.201 119.600 -0.008 0.000 2.065 288 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 288 M C 2.238 178.505 176.300 -0.056 0.000 1.069 288 M CA 1.813 57.104 55.300 -0.016 0.000 1.110 288 M CB -1.226 31.379 32.600 0.009 0.000 1.328 288 M HN 0.446 nan 8.290 nan 0.000 0.405 289 E N -0.375 119.773 120.200 -0.087 0.000 2.110 289 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 289 E C 1.968 178.477 176.600 -0.152 0.000 0.988 289 E CA 0.767 57.103 56.400 -0.106 0.000 0.804 289 E CB -0.014 29.626 29.700 -0.101 0.000 0.745 289 E HN 0.297 nan 8.360 nan 0.000 0.458 290 K N 0.165 120.417 120.400 -0.247 0.000 2.283 290 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 290 K C 1.519 178.046 176.600 -0.123 0.000 1.048 290 K CA 0.746 56.894 56.287 -0.232 0.000 0.948 290 K CB 0.039 32.338 32.500 -0.336 0.000 0.742 290 K HN 0.046 nan 8.250 nan 0.000 0.458 291 A N -0.324 122.440 122.820 -0.094 0.000 2.345 291 A HA 0.386 4.706 4.320 -0.000 0.000 0.225 291 A C 1.137 178.694 177.584 -0.046 0.000 1.243 291 A CA 0.692 52.693 52.037 -0.061 0.000 0.875 291 A CB -0.035 18.936 19.000 -0.048 0.000 0.929 291 A HN 0.303 nan 8.150 nan 0.000 0.502 292 G N -1.881 106.890 108.800 -0.048 0.000 2.157 292 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.239 292 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.239 292 G C 0.694 175.584 174.900 -0.016 0.000 0.982 292 G CA 0.272 45.355 45.100 -0.029 0.000 0.650 292 G HN 1.322 nan 8.290 nan 0.000 0.527 293 G N -1.103 107.686 108.800 -0.018 0.000 2.642 293 G HA2 0.800 4.760 3.960 -0.000 0.000 0.291 293 G HA3 0.800 4.760 3.960 -0.000 0.000 0.291 293 G C -0.183 174.715 174.900 -0.002 0.000 1.345 293 G CA -0.760 44.340 45.100 -0.001 0.000 1.043 293 G HN 0.402 nan 8.290 nan 0.000 0.528 294 M N -0.726 118.879 119.600 0.009 0.000 2.619 294 M HA 0.636 5.116 4.480 -0.000 0.000 0.297 294 M C -0.803 175.501 176.300 0.007 0.000 1.229 294 M CA -0.794 54.509 55.300 0.005 0.000 0.860 294 M CB 2.867 35.472 32.600 0.009 0.000 1.741 294 M HN 0.657 nan 8.290 nan 0.000 0.462 295 A N 1.104 123.926 122.820 0.003 0.000 2.437 295 A HA 0.773 5.093 4.320 -0.000 0.000 0.293 295 A C -1.025 176.549 177.584 -0.016 0.000 1.038 295 A CA -0.580 51.457 52.037 0.001 0.000 0.708 295 A CB 1.871 20.885 19.000 0.024 0.000 1.251 295 A HN 0.719 nan 8.150 nan 0.000 0.409 296 T N -0.050 114.476 114.554 -0.046 0.000 2.906 296 T HA 0.552 4.902 4.350 -0.000 0.000 0.295 296 T C 1.178 175.827 174.700 -0.085 0.000 1.075 296 T CA 0.484 62.545 62.100 -0.064 0.000 1.005 296 T CB 1.489 70.312 68.868 -0.074 0.000 1.136 296 T HN 1.307 nan 8.240 nan 0.000 0.498 297 T N -0.052 114.454 114.554 -0.079 0.000 3.113 297 T HA 0.376 4.726 4.350 -0.000 0.000 0.256 297 T C 1.617 176.253 174.700 -0.106 0.000 1.131 297 T CA 1.210 63.266 62.100 -0.073 0.000 1.074 297 T CB -0.242 68.600 68.868 -0.043 0.000 0.944 297 T HN 1.481 nan 8.240 nan 0.000 0.516 298 G N 1.396 110.077 108.800 -0.198 0.000 2.349 298 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.213 298 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.213 298 G C 0.942 175.334 174.900 -0.846 0.000 1.044 298 G CA 0.272 45.061 45.100 -0.520 0.000 0.633 298 G HN 0.514 nan 8.290 nan 0.000 0.506 299 K N 1.067 121.267 120.400 -0.334 0.000 2.334 299 K HA 0.344 4.663 4.320 -0.000 0.000 0.195 299 K C 0.658 177.202 176.600 -0.093 0.000 1.045 299 K CA 1.132 57.327 56.287 -0.153 0.000 1.004 299 K CB 0.316 32.820 32.500 0.006 0.000 0.837 299 K HN 0.744 nan 8.250 nan 0.000 0.510 300 E N -0.995 119.152 120.200 -0.088 0.000 2.388 300 E HA 0.418 4.767 4.350 -0.000 0.000 0.281 300 E C -1.565 175.013 176.600 -0.037 0.000 1.046 300 E CA -1.106 55.267 56.400 -0.044 0.000 0.825 300 E CB 0.864 30.554 29.700 -0.018 0.000 1.243 300 E HN -0.051 nan 8.360 nan 0.000 0.438 301 A N 1.765 124.574 122.820 -0.018 0.000 2.546 301 A HA 0.180 4.500 4.320 -0.000 0.000 0.243 301 A C 1.311 178.897 177.584 0.003 0.000 1.063 301 A CA -0.056 51.977 52.037 -0.006 0.000 0.757 301 A CB 0.275 19.280 19.000 0.008 0.000 0.991 301 A HN 0.562 nan 8.150 nan 0.000 0.503 302 V N 3.384 123.301 119.914 0.005 0.000 2.313 302 V HA -0.312 3.808 4.120 -0.000 0.000 0.253 302 V C 2.318 178.434 176.094 0.036 0.000 1.070 302 V CA 2.496 64.806 62.300 0.015 0.000 1.057 302 V CB -0.877 30.959 31.823 0.023 0.000 0.653 302 V HN 0.828 nan 8.190 nan 0.000 0.450 303 L N -0.460 120.795 121.223 0.054 0.000 2.465 303 L HA -0.099 4.241 4.340 -0.000 0.000 0.224 303 L C 1.937 178.849 176.870 0.070 0.000 1.145 303 L CA 0.922 55.812 54.840 0.084 0.000 0.834 303 L CB -0.471 41.653 42.059 0.108 0.000 0.944 303 L HN 0.371 nan 8.230 nan 0.000 0.451 304 D N -0.671 119.755 120.400 0.044 0.000 2.327 304 D HA 0.031 4.670 4.640 -0.000 0.000 0.205 304 D C 0.851 177.164 176.300 0.023 0.000 0.989 304 D CA 0.302 54.322 54.000 0.034 0.000 0.873 304 D CB 0.344 41.158 40.800 0.023 0.000 0.955 304 D HN -0.014 nan 8.370 nan 0.000 0.515 305 V N 2.175 122.099 119.914 0.017 0.000 2.644 305 V HA -0.094 4.026 4.120 -0.000 0.000 0.305 305 V C 0.754 176.849 176.094 0.001 0.000 1.053 305 V CA 0.353 62.656 62.300 0.005 0.000 1.186 305 V CB 0.393 32.215 31.823 -0.002 0.000 0.895 305 V HN -0.014 nan 8.190 nan 0.000 0.490 306 I N 7.431 127.997 120.570 -0.007 0.000 2.306 306 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 306 I C -2.025 174.076 176.117 -0.027 0.000 1.036 306 I CA -1.778 59.512 61.300 -0.017 0.000 1.221 306 I CB 1.402 39.393 38.000 -0.014 0.000 1.385 306 I HN 0.506 nan 8.210 nan 0.000 0.472 307 P HA 0.068 nan 4.420 nan 0.000 0.267 307 P C 0.588 177.862 177.300 -0.045 0.000 1.200 307 P CA -0.048 63.022 63.100 -0.050 0.000 0.772 307 P CB 0.586 32.242 31.700 -0.074 0.000 0.855 308 T N -3.392 111.140 114.554 -0.037 0.000 2.958 308 T HA 0.207 4.557 4.350 -0.000 0.000 0.256 308 T C -0.039 174.644 174.700 -0.028 0.000 0.983 308 T CA -0.046 62.037 62.100 -0.029 0.000 0.924 308 T CB 0.123 68.981 68.868 -0.017 0.000 1.136 308 T HN 0.267 nan 8.240 nan 0.000 0.506 309 D N 1.059 121.438 120.400 -0.035 0.000 2.964 309 D HA 0.327 4.967 4.640 -0.000 0.000 0.234 309 D C 1.094 177.353 176.300 -0.068 0.000 1.223 309 D CA -0.480 53.501 54.000 -0.030 0.000 0.889 309 D CB 2.623 43.422 40.800 -0.001 0.000 1.609 309 D HN 0.273 nan 8.370 nan 0.000 0.523 310 I N -0.969 119.531 120.570 -0.116 0.000 2.361 310 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 310 I C 0.952 176.911 176.117 -0.265 0.000 1.133 310 I CA 1.221 62.390 61.300 -0.218 0.000 1.413 310 I CB -0.143 37.679 38.000 -0.297 0.000 1.073 310 I HN 0.252 nan 8.210 nan 0.000 0.424 311 H N 2.472 121.556 119.070 0.023 0.000 2.507 311 H HA 0.242 4.798 4.556 -0.000 0.000 0.294 311 H C 0.216 175.509 175.328 -0.058 0.000 1.064 311 H CA -0.285 55.772 56.048 0.016 0.000 1.138 311 H CB -0.226 29.575 29.762 0.065 0.000 1.515 311 H HN 0.634 nan 8.280 nan 0.000 0.547 312 Q N 1.084 120.880 119.800 -0.007 0.000 2.373 312 Q HA 0.252 4.591 4.340 -0.000 0.000 0.255 312 Q C -0.377 175.580 176.000 -0.073 0.000 0.980 312 Q CA -0.319 55.467 55.803 -0.027 0.000 0.882 312 Q CB 1.336 30.053 28.738 -0.035 0.000 1.249 312 Q HN 0.188 nan 8.270 nan 0.000 0.438 313 R N 0.808 121.273 120.500 -0.058 0.000 2.536 313 R HA 0.780 5.120 4.340 -0.000 0.000 0.279 313 R C -0.992 175.267 176.300 -0.068 0.000 1.001 313 R CA -0.535 55.518 56.100 -0.079 0.000 1.027 313 R CB 1.758 32.014 30.300 -0.073 0.000 1.096 313 R HN 0.783 nan 8.270 nan 0.000 0.502 314 A N 2.385 125.160 122.820 -0.074 0.000 2.475 314 A HA 0.624 4.944 4.320 -0.000 0.000 0.301 314 A C -2.612 174.944 177.584 -0.046 0.000 1.059 314 A CA -1.874 50.133 52.037 -0.050 0.000 0.710 314 A CB 1.658 20.633 19.000 -0.042 0.000 1.288 314 A HN 0.453 nan 8.150 nan 0.000 0.408 315 P HA 0.408 nan 4.420 nan 0.000 0.275 315 P C -0.756 176.528 177.300 -0.026 0.000 1.228 315 P CA -0.116 62.976 63.100 -0.013 0.000 0.786 315 P CB 1.550 33.252 31.700 0.003 0.000 0.927 316 V N 3.922 123.817 119.914 -0.031 0.000 2.808 316 V HA 0.521 4.641 4.120 -0.000 0.000 0.308 316 V C -1.311 174.701 176.094 -0.135 0.000 1.099 316 V CA -0.776 61.502 62.300 -0.037 0.000 0.920 316 V CB 1.907 33.764 31.823 0.057 0.000 1.014 316 V HN 0.257 nan 8.190 nan 0.000 0.425 317 I N 7.595 128.056 120.570 -0.181 0.000 2.500 317 I HA 0.695 4.865 4.170 -0.000 0.000 0.286 317 I C -0.711 175.326 176.117 -0.133 0.000 1.063 317 I CA -0.227 60.891 61.300 -0.304 0.000 1.062 317 I CB 1.690 39.283 38.000 -0.678 0.000 1.223 317 I HN 0.627 nan 8.210 nan 0.000 0.435 318 L N 3.943 125.157 121.223 -0.015 0.000 2.409 318 L HA 1.180 5.520 4.340 -0.000 0.000 0.255 318 L C 0.059 176.981 176.870 0.086 0.000 1.027 318 L CA -0.372 54.498 54.840 0.050 0.000 0.834 318 L CB 1.635 43.752 42.059 0.097 0.000 1.426 318 L HN 0.817 nan 8.230 nan 0.000 0.411 319 G N -0.614 108.227 108.800 0.068 0.000 2.270 319 G HA2 0.140 4.100 3.960 -0.000 0.000 0.268 319 G HA3 0.140 4.100 3.960 -0.000 0.000 0.268 319 G C -1.011 173.928 174.900 0.064 0.000 1.312 319 G CA -0.428 44.720 45.100 0.080 0.000 1.050 319 G HN 0.871 nan 8.290 nan 0.000 0.474 320 S N 2.810 118.559 115.700 0.082 0.000 2.558 320 S HA 0.334 4.804 4.470 -0.000 0.000 0.288 320 S C -0.689 173.955 174.600 0.074 0.000 1.318 320 S CA 0.212 58.456 58.200 0.073 0.000 1.056 320 S CB 1.513 64.768 63.200 0.091 0.000 0.853 320 S HN 0.579 nan 8.310 nan 0.000 0.505 321 P HA -0.088 nan 4.420 nan 0.000 0.219 321 P C 0.443 177.784 177.300 0.069 0.000 1.150 321 P CA 1.000 64.129 63.100 0.050 0.000 0.814 321 P CB 0.148 31.869 31.700 0.034 0.000 0.787 322 D N -0.466 119.985 120.400 0.086 0.000 2.277 322 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 322 D C 1.562 177.951 176.300 0.149 0.000 0.962 322 D CA 0.823 54.886 54.000 0.105 0.000 0.865 322 D CB -0.295 40.569 40.800 0.107 0.000 0.939 322 D HN 0.158 nan 8.370 nan 0.000 0.510 323 D N -0.396 120.108 120.400 0.173 0.000 2.197 323 D HA -0.035 4.605 4.640 -0.000 0.000 0.212 323 D C 2.302 178.694 176.300 0.154 0.000 0.963 323 D CA 0.351 54.498 54.000 0.245 0.000 0.864 323 D CB 0.039 41.019 40.800 0.300 0.000 1.009 323 D HN 0.039 nan 8.370 nan 0.000 0.479 324 V N 1.721 121.686 119.914 0.086 0.000 2.295 324 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 324 V C 2.734 178.879 176.094 0.086 0.000 1.049 324 V CA 1.178 63.501 62.300 0.039 0.000 1.024 324 V CB -0.580 31.252 31.823 0.014 0.000 0.648 324 V HN 0.147 nan 8.190 nan 0.000 0.447 325 L N -0.098 121.171 121.223 0.078 0.000 2.042 325 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 325 L C 2.646 179.564 176.870 0.079 0.000 1.076 325 L CA 2.133 57.014 54.840 0.068 0.000 0.749 325 L CB -0.579 41.516 42.059 0.059 0.000 0.893 325 L HN 0.444 nan 8.230 nan 0.000 0.432 326 E N -0.065 120.208 120.200 0.123 0.000 2.110 326 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 326 E C 2.158 178.843 176.600 0.142 0.000 0.988 326 E CA 1.180 57.677 56.400 0.161 0.000 0.804 326 E CB -0.088 29.765 29.700 0.255 0.000 0.745 326 E HN 0.423 nan 8.360 nan 0.000 0.458 327 F N 1.047 120.920 119.950 -0.128 0.000 2.171 327 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 327 F C 1.791 177.530 175.800 -0.102 0.000 1.090 327 F CA 1.202 58.981 58.000 -0.368 0.000 1.293 327 F CB -0.014 38.535 39.000 -0.751 0.000 1.013 327 F HN -0.016 nan 8.300 nan 0.000 0.486 328 L N -0.160 121.016 121.223 -0.079 0.000 2.313 328 L HA -0.097 4.243 4.340 -0.000 0.000 0.214 328 L C 2.235 179.072 176.870 -0.055 0.000 1.119 328 L CA 0.848 55.630 54.840 -0.096 0.000 0.809 328 L CB -0.559 41.499 42.059 -0.002 0.000 0.933 328 L HN 0.027 nan 8.230 nan 0.000 0.449 329 K N -0.158 120.221 120.400 -0.035 0.000 2.026 329 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 329 K C 2.057 178.637 176.600 -0.035 0.000 1.048 329 K CA 1.190 57.469 56.287 -0.014 0.000 0.929 329 K CB -0.242 32.264 32.500 0.010 0.000 0.713 329 K HN 0.032 nan 8.250 nan 0.000 0.439 330 V N 0.554 120.427 119.914 -0.068 0.000 2.295 330 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 330 V C 2.007 178.067 176.094 -0.056 0.000 1.049 330 V CA 1.782 64.051 62.300 -0.052 0.000 1.024 330 V CB -0.560 31.228 31.823 -0.058 0.000 0.648 330 V HN 0.292 nan 8.190 nan 0.000 0.447 331 Y N 1.243 121.300 120.300 -0.405 0.000 2.128 331 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 331 Y C 2.635 178.465 175.900 -0.117 0.000 1.154 331 Y CA 2.312 60.212 58.100 -0.335 0.000 1.149 331 Y CB -0.131 38.054 38.460 -0.458 0.000 0.976 331 Y HN 0.260 nan 8.280 nan 0.000 0.505 332 E N 0.825 121.090 120.200 0.109 0.000 2.160 332 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 332 E C 2.158 178.728 176.600 -0.050 0.000 0.991 332 E CA 1.700 58.129 56.400 0.048 0.000 0.810 332 E CB -0.294 29.434 29.700 0.047 0.000 0.742 332 E HN 0.539 nan 8.360 nan 0.000 0.466 333 K N -0.607 119.746 120.400 -0.078 0.000 2.025 333 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 333 K C 0.984 177.420 176.600 -0.273 0.000 1.049 333 K CA 1.552 57.736 56.287 -0.173 0.000 0.933 333 K CB -0.250 32.125 32.500 -0.208 0.000 0.714 333 K HN 0.273 nan 8.250 nan 0.000 0.438 334 H N 0.136 119.100 119.070 -0.177 0.000 2.566 334 H HA 0.117 4.673 4.556 -0.000 0.000 0.280 334 H C 0.944 176.130 175.328 -0.236 0.000 1.042 334 H CA 0.542 56.472 56.048 -0.196 0.000 1.168 334 H CB 0.313 29.945 29.762 -0.218 0.000 1.340 334 H HN 0.383 nan 8.280 nan 0.000 0.597 335 S N -0.839 114.779 115.700 -0.136 0.000 4.159 335 S HA -0.296 4.174 4.470 -0.000 0.000 0.541 335 S C 0.443 174.926 174.600 -0.195 0.000 1.865 335 S CA 1.709 59.838 58.200 -0.120 0.000 4.249 335 S CB -1.390 61.762 63.200 -0.080 0.000 0.215 335 S HN 1.148 nan 8.310 nan 0.000 0.455 336 A N 0.000 122.679 122.820 -0.235 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486