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 3kbz_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XVKKLDVLSN 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 KVYEKHS 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 0.000 176.322 176.300 0.036 0.000 2.045 9 D CA 0.000 54.016 54.000 0.027 0.000 0.868 9 D CB 0.000 40.818 40.800 0.030 0.000 0.688 10 V N 2.853 122.788 119.914 0.036 0.000 3.032 10 V HA 0.333 4.453 4.120 -0.000 0.000 0.307 10 V C -0.178 175.958 176.094 0.070 0.000 1.097 10 V CA 0.491 62.819 62.300 0.047 0.000 1.191 10 V CB 1.128 32.975 31.823 0.041 0.000 0.964 10 V HN 0.628 nan 8.190 nan 0.000 0.494 11 N N 1.915 120.673 118.700 0.097 0.000 2.264 11 N HA 0.575 5.315 4.740 -0.000 0.000 0.288 11 N C -0.842 174.779 175.510 0.184 0.000 1.094 11 N CA 0.034 53.172 53.050 0.146 0.000 0.817 11 N CB 2.498 41.095 38.487 0.184 0.000 1.604 11 N HN 0.929 nan 8.380 nan 0.000 0.473 12 T N -0.463 114.201 114.554 0.183 0.000 2.942 12 T HA 0.341 4.691 4.350 -0.000 0.000 0.289 12 T C 1.222 175.987 174.700 0.108 0.000 1.044 12 T CA -0.700 61.500 62.100 0.166 0.000 1.023 12 T CB 1.293 70.220 68.868 0.098 0.000 1.123 12 T HN 0.239 nan 8.240 nan 0.000 0.512 13 L N 1.345 122.514 121.223 -0.089 0.000 2.042 13 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 13 L C 2.518 179.294 176.870 -0.157 0.000 1.076 13 L CA 2.310 56.853 54.840 -0.495 0.000 0.749 13 L CB -1.524 40.166 42.059 -0.614 0.000 0.893 13 L HN 0.968 nan 8.230 nan 0.000 0.432 14 T N -0.636 113.886 114.554 -0.053 0.000 2.652 14 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 14 T C 2.013 176.721 174.700 0.014 0.000 1.039 14 T CA 1.852 63.940 62.100 -0.021 0.000 1.153 14 T CB -0.273 68.592 68.868 -0.004 0.000 0.863 14 T HN 0.321 nan 8.240 nan 0.000 0.428 15 R N -0.098 120.433 120.500 0.052 0.000 2.073 15 R HA -0.059 4.280 4.340 -0.000 0.000 0.234 15 R C 2.169 178.528 176.300 0.097 0.000 1.134 15 R CA 1.395 57.536 56.100 0.068 0.000 0.952 15 R CB -0.567 29.786 30.300 0.088 0.000 0.850 15 R HN 0.397 nan 8.270 nan 0.000 0.433 16 F N 0.296 120.250 119.950 0.006 0.000 2.069 16 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 16 F C 1.931 177.727 175.800 -0.007 0.000 1.113 16 F CA 1.786 59.808 58.000 0.037 0.000 1.214 16 F CB -0.552 38.522 39.000 0.123 0.000 0.978 16 F HN -0.167 nan 8.300 nan 0.000 0.474 17 V N 0.447 120.412 119.914 0.085 0.000 2.332 17 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 17 V C 2.361 178.390 176.094 -0.109 0.000 1.055 17 V CA 2.183 64.456 62.300 -0.046 0.000 1.038 17 V CB -0.679 31.128 31.823 -0.027 0.000 0.651 17 V HN 0.513 nan 8.190 nan 0.000 0.450 18 M N 0.209 119.766 119.600 -0.071 0.000 2.159 18 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 18 M C 1.896 178.143 176.300 -0.089 0.000 1.063 18 M CA 1.933 57.193 55.300 -0.066 0.000 1.110 18 M CB -0.502 32.076 32.600 -0.038 0.000 1.374 18 M HN 0.318 nan 8.290 nan 0.000 0.411 19 E N 0.050 120.178 120.200 -0.120 0.000 2.047 19 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 19 E C 1.848 178.340 176.600 -0.180 0.000 0.987 19 E CA 1.534 57.853 56.400 -0.134 0.000 0.799 19 E CB -0.196 29.424 29.700 -0.134 0.000 0.752 19 E HN 0.485 nan 8.360 nan 0.000 0.449 20 E N -0.310 119.711 120.200 -0.298 0.000 2.110 20 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 20 E C 2.053 178.567 176.600 -0.145 0.000 0.988 20 E CA 1.141 57.378 56.400 -0.271 0.000 0.804 20 E CB -0.630 28.830 29.700 -0.400 0.000 0.745 20 E HN 0.426 nan 8.360 nan 0.000 0.458 21 G N 1.230 109.957 108.800 -0.122 0.000 2.408 21 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 21 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 21 G C 1.713 176.584 174.900 -0.048 0.000 1.150 21 G CA 0.475 45.535 45.100 -0.067 0.000 0.776 21 G HN 0.189 nan 8.290 nan 0.000 0.542 22 R N 0.363 120.828 120.500 -0.057 0.000 2.081 22 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 22 R C 2.598 178.876 176.300 -0.036 0.000 1.131 22 R CA 1.318 57.393 56.100 -0.041 0.000 0.960 22 R CB -0.213 30.062 30.300 -0.042 0.000 0.856 22 R HN 0.282 nan 8.270 nan 0.000 0.436 23 K N 0.332 120.702 120.400 -0.050 0.000 2.147 23 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 23 K C 2.006 178.591 176.600 -0.025 0.000 1.049 23 K CA 1.278 57.541 56.287 -0.040 0.000 0.936 23 K CB -0.061 32.406 32.500 -0.055 0.000 0.722 23 K HN 0.144 nan 8.250 nan 0.000 0.446 24 A N 1.175 123.980 122.820 -0.024 0.000 2.119 24 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 24 A C 0.305 177.891 177.584 0.004 0.000 1.153 24 A CA 0.402 52.437 52.037 -0.004 0.000 0.692 24 A CB -0.347 18.655 19.000 0.005 0.000 0.799 24 A HN 0.340 nan 8.150 nan 0.000 0.458 25 R N -1.303 119.196 120.500 -0.002 0.000 3.251 25 R HA -0.186 4.154 4.340 -0.000 0.000 0.249 25 R C 0.685 176.991 176.300 0.010 0.000 0.949 25 R CA 0.155 56.255 56.100 0.001 0.000 0.645 25 R CB -2.372 27.928 30.300 0.000 0.000 1.065 25 R HN 0.632 nan 8.270 nan 0.000 0.452 26 G N -0.362 108.448 108.800 0.016 0.000 2.940 26 G HA2 0.304 4.263 3.960 -0.000 0.000 0.164 26 G HA3 0.304 4.263 3.960 -0.000 0.000 0.164 26 G C 0.998 175.913 174.900 0.025 0.000 1.326 26 G CA 0.138 45.255 45.100 0.028 0.000 1.020 26 G HN 0.212 nan 8.290 nan 0.000 0.586 27 T N -3.621 110.956 114.554 0.037 0.000 3.081 27 T HA 0.353 4.703 4.350 -0.000 0.000 0.255 27 T C 1.766 176.487 174.700 0.035 0.000 1.113 27 T CA 1.152 63.272 62.100 0.032 0.000 1.082 27 T CB 0.228 69.117 68.868 0.035 0.000 0.939 27 T HN 2.131 nan 8.240 nan 0.000 0.506 28 G N 1.133 109.960 108.800 0.045 0.000 2.175 28 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 28 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 28 G C 0.620 175.552 174.900 0.053 0.000 0.982 28 G CA 0.420 45.539 45.100 0.031 0.000 0.641 28 G HN 0.537 nan 8.290 nan 0.000 0.527 29 E N -0.665 119.603 120.200 0.113 0.000 2.038 29 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 29 E C 2.481 179.161 176.600 0.134 0.000 1.000 29 E CA 1.387 57.889 56.400 0.171 0.000 0.803 29 E CB -0.133 29.735 29.700 0.279 0.000 0.750 29 E HN 0.415 nan 8.360 nan 0.000 0.448 30 L N 1.030 122.324 121.223 0.119 0.000 2.127 30 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 30 L C 2.142 178.929 176.870 -0.139 0.000 1.089 30 L CA 1.855 56.568 54.840 -0.212 0.000 0.757 30 L CB -0.704 41.179 42.059 -0.293 0.000 0.899 30 L HN 0.093 nan 8.230 nan 0.000 0.434 31 T N -1.021 113.496 114.554 -0.062 0.000 2.708 31 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 31 T C 1.813 176.473 174.700 -0.066 0.000 1.037 31 T CA 1.392 63.452 62.100 -0.066 0.000 1.146 31 T CB -0.154 68.689 68.868 -0.043 0.000 0.865 31 T HN 0.368 nan 8.240 nan 0.000 0.435 32 Q N 0.482 120.259 119.800 -0.037 0.000 2.167 32 Q HA 0.076 4.416 4.340 -0.000 0.000 0.202 32 Q C 2.371 178.341 176.000 -0.049 0.000 0.970 32 Q CA 0.781 56.566 55.803 -0.030 0.000 0.855 32 Q CB -0.568 28.173 28.738 0.005 0.000 0.911 32 Q HN 0.493 nan 8.270 nan 0.000 0.438 33 L N 0.001 121.183 121.223 -0.068 0.000 2.027 33 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 33 L C 2.168 178.931 176.870 -0.179 0.000 1.074 33 L CA 0.938 55.711 54.840 -0.112 0.000 0.745 33 L CB -0.203 41.761 42.059 -0.158 0.000 0.898 33 L HN 0.176 nan 8.230 nan 0.000 0.433 34 L N -0.163 120.944 121.223 -0.195 0.000 2.093 34 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 34 L C 2.177 178.926 176.870 -0.200 0.000 1.085 34 L CA 1.781 56.483 54.840 -0.229 0.000 0.755 34 L CB -0.749 41.199 42.059 -0.186 0.000 0.904 34 L HN 0.412 nan 8.230 nan 0.000 0.435 35 N N -0.710 117.907 118.700 -0.138 0.000 2.120 35 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 35 N C 1.928 177.377 175.510 -0.101 0.000 1.024 35 N CA 1.409 54.397 53.050 -0.104 0.000 0.852 35 N CB 0.002 38.448 38.487 -0.070 0.000 1.003 35 N HN 0.182 nan 8.380 nan 0.000 0.424 36 S N 0.863 116.500 115.700 -0.106 0.000 2.368 36 S HA -0.086 4.383 4.470 -0.000 0.000 0.225 36 S C 1.834 176.347 174.600 -0.144 0.000 1.030 36 S CA 0.636 58.777 58.200 -0.099 0.000 0.999 36 S CB -0.258 62.892 63.200 -0.083 0.000 0.844 36 S HN 0.198 nan 8.310 nan 0.000 0.459 37 L N 1.439 122.528 121.223 -0.222 0.000 2.046 37 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 37 L C 2.561 179.286 176.870 -0.241 0.000 1.077 37 L CA 1.438 56.089 54.840 -0.314 0.000 0.747 37 L CB -1.044 40.706 42.059 -0.516 0.000 0.896 37 L HN 0.508 nan 8.230 nan 0.000 0.432 38 C N -1.145 118.029 119.300 -0.210 0.000 2.413 38 C HA -0.209 4.251 4.460 -0.000 0.000 0.276 38 C C 2.754 177.769 174.990 0.040 0.000 1.236 38 C CA 1.748 60.699 59.018 -0.111 0.000 1.735 38 C CB -1.053 26.628 27.740 -0.099 0.000 2.031 38 C HN 0.636 nan 8.230 nan 0.000 0.474 39 T N 0.793 115.344 114.554 -0.005 0.000 2.746 39 T HA -0.085 4.264 4.350 -0.000 0.000 0.267 39 T C 2.102 176.809 174.700 0.012 0.000 1.039 39 T CA 1.847 63.955 62.100 0.013 0.000 1.142 39 T CB -0.562 68.296 68.868 -0.016 0.000 0.866 39 T HN 0.738 nan 8.240 nan 0.000 0.444 40 A N 0.772 123.575 122.820 -0.029 0.000 1.933 40 A HA -0.045 4.274 4.320 -0.000 0.000 0.218 40 A C 2.566 180.168 177.584 0.030 0.000 1.175 40 A CA 1.280 53.299 52.037 -0.030 0.000 0.628 40 A CB -0.966 17.977 19.000 -0.094 0.000 0.814 40 A HN 0.361 nan 8.150 nan 0.000 0.444 41 V N 0.240 120.197 119.914 0.073 0.000 2.343 41 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 41 V C 2.449 178.709 176.094 0.277 0.000 1.051 41 V CA 2.362 64.794 62.300 0.221 0.000 1.036 41 V CB -0.633 31.318 31.823 0.214 0.000 0.654 41 V HN 0.560 nan 8.190 nan 0.000 0.451 42 K N 0.189 120.724 120.400 0.225 0.000 2.097 42 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 42 K C 2.275 178.906 176.600 0.051 0.000 1.049 42 K CA 1.462 57.822 56.287 0.122 0.000 0.933 42 K CB -0.381 32.146 32.500 0.045 0.000 0.717 42 K HN 0.485 nan 8.250 nan 0.000 0.442 43 A N 1.463 124.303 122.820 0.033 0.000 1.930 43 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 43 A C 2.103 179.667 177.584 -0.033 0.000 1.175 43 A CA 1.107 53.141 52.037 -0.005 0.000 0.627 43 A CB -0.482 18.512 19.000 -0.009 0.000 0.815 43 A HN 0.149 nan 8.150 nan 0.000 0.443 44 I N -0.923 119.626 120.570 -0.035 0.000 2.202 44 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 44 I C 2.834 178.771 176.117 -0.300 0.000 1.091 44 I CA 1.458 62.669 61.300 -0.149 0.000 1.368 44 I CB -0.340 37.580 38.000 -0.134 0.000 1.058 44 I HN 0.400 nan 8.210 nan 0.000 0.410 45 S N 0.100 115.681 115.700 -0.199 0.000 2.359 45 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 45 S C 2.312 176.855 174.600 -0.095 0.000 1.035 45 S CA 2.182 60.297 58.200 -0.141 0.000 1.018 45 S CB -0.379 62.930 63.200 0.182 0.000 0.876 45 S HN 0.486 nan 8.310 nan 0.000 0.448 46 S N 0.703 116.370 115.700 -0.054 0.000 2.365 46 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 46 S C 2.039 176.606 174.600 -0.054 0.000 1.039 46 S CA 1.670 59.845 58.200 -0.042 0.000 1.033 46 S CB -0.780 62.400 63.200 -0.032 0.000 0.887 46 S HN 0.690 nan 8.310 nan 0.000 0.447 47 A N 0.465 123.240 122.820 -0.076 0.000 1.929 47 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 47 A C 2.346 179.882 177.584 -0.080 0.000 1.176 47 A CA 1.517 53.514 52.037 -0.067 0.000 0.628 47 A CB -0.858 18.101 19.000 -0.068 0.000 0.816 47 A HN 0.464 nan 8.150 nan 0.000 0.444 48 V N -0.158 119.669 119.914 -0.145 0.000 2.427 48 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 48 V C 2.374 178.431 176.094 -0.062 0.000 1.051 48 V CA 2.012 64.230 62.300 -0.137 0.000 1.048 48 V CB -0.736 30.924 31.823 -0.271 0.000 0.666 48 V HN 0.434 nan 8.190 nan 0.000 0.456 49 R N 0.257 120.728 120.500 -0.048 0.000 2.346 49 R HA 0.078 4.418 4.340 -0.000 0.000 0.199 49 R C 0.669 176.962 176.300 -0.012 0.000 1.015 49 R CA 0.062 56.152 56.100 -0.015 0.000 1.058 49 R CB -0.345 29.952 30.300 -0.005 0.000 0.921 49 R HN 0.268 nan 8.270 nan 0.000 0.475 50 K N -1.663 118.728 120.400 -0.015 0.000 3.192 50 K HA -0.171 4.149 4.320 -0.000 0.000 0.278 50 K C -0.495 176.112 176.600 0.011 0.000 1.164 50 K CA 0.907 57.195 56.287 0.001 0.000 0.816 50 K CB -2.539 29.962 32.500 0.001 0.000 1.256 50 K HN 0.346 nan 8.250 nan 0.000 0.497 51 A N 0.162 122.985 122.820 0.005 0.000 2.520 51 A HA 0.453 4.773 4.320 -0.000 0.000 0.245 51 A C 1.620 179.226 177.584 0.036 0.000 1.072 51 A CA 1.246 53.292 52.037 0.014 0.000 0.761 51 A CB 0.040 19.041 19.000 0.001 0.000 1.004 51 A HN 1.245 nan 8.150 nan 0.000 0.499 52 G N 1.728 110.569 108.800 0.069 0.000 2.162 52 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.260 52 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.260 52 G C 0.872 175.869 174.900 0.161 0.000 0.976 52 G CA 0.521 45.701 45.100 0.133 0.000 0.655 52 G HN 1.262 nan 8.290 nan 0.000 0.533 53 I N 0.384 121.023 120.570 0.115 0.000 2.530 53 I HA -0.014 4.156 4.170 -0.000 0.000 0.257 53 I C 2.744 178.988 176.117 0.211 0.000 1.179 53 I CA 1.935 63.326 61.300 0.152 0.000 1.440 53 I CB -0.198 37.854 38.000 0.087 0.000 1.087 53 I HN 0.387 nan 8.210 nan 0.000 0.440 54 A N -0.010 122.889 122.820 0.131 0.000 1.978 54 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 54 A C 2.116 179.733 177.584 0.055 0.000 1.170 54 A CA 1.588 53.670 52.037 0.076 0.000 0.636 54 A CB -0.961 18.031 19.000 -0.013 0.000 0.810 54 A HN 0.581 nan 8.150 nan 0.000 0.448 55 H N -1.210 117.910 119.070 0.083 0.000 2.423 55 H HA -0.012 4.544 4.556 -0.001 0.000 0.297 55 H C 1.859 177.216 175.328 0.049 0.000 1.075 55 H CA 1.125 57.206 56.048 0.055 0.000 1.342 55 H CB -0.052 29.728 29.762 0.031 0.000 1.395 55 H HN 0.271 nan 8.280 nan 0.000 0.530 56 L N 0.325 121.659 121.223 0.185 0.000 2.275 56 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 56 L C 0.862 177.652 176.870 -0.133 0.000 1.119 56 L CA 1.488 56.359 54.840 0.052 0.000 0.790 56 L CB -0.684 41.435 42.059 0.100 0.000 0.919 56 L HN 0.258 nan 8.230 nan 0.000 0.443 57 Y N -0.603 119.701 120.300 0.007 0.000 2.571 57 Y HA 0.336 4.886 4.550 0.001 0.000 0.275 57 Y C 1.603 177.489 175.900 -0.023 0.000 1.179 57 Y CA 0.256 58.351 58.100 -0.008 0.000 1.242 57 Y CB 0.023 38.475 38.460 -0.012 0.000 1.126 57 Y HN 0.278 nan 8.280 nan 0.000 0.524 58 G N 0.527 109.340 108.800 0.023 0.000 2.132 58 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.228 58 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.228 58 G C 1.163 176.047 174.900 -0.027 0.000 1.000 58 G CA 0.447 45.545 45.100 -0.004 0.000 0.693 58 G HN 0.539 nan 8.290 nan 0.000 0.515 59 I N -0.129 120.396 120.570 -0.075 0.000 2.423 59 I HA 0.064 4.234 4.170 -0.000 0.000 0.254 59 I C 2.280 178.323 176.117 -0.123 0.000 1.151 59 I CA 2.055 63.283 61.300 -0.121 0.000 1.421 59 I CB 0.015 37.887 38.000 -0.214 0.000 1.079 59 I HN 0.432 nan 8.210 nan 0.000 0.431 60 A N 0.446 123.190 122.820 -0.126 0.000 2.500 60 A HA 0.532 4.851 4.320 -0.000 0.000 0.267 60 A C 0.837 178.417 177.584 -0.008 0.000 1.290 60 A CA 0.374 52.382 52.037 -0.049 0.000 0.928 60 A CB -0.551 18.457 19.000 0.012 0.000 1.066 60 A HN 0.614 nan 8.150 nan 0.000 0.516 71 K N 1.317 121.717 120.400 0.000 0.000 2.180 71 K HA 0.429 4.749 4.320 -0.000 0.000 0.251 71 K C -0.144 176.460 176.600 0.006 0.000 1.014 71 K CA -0.436 55.852 56.287 0.002 0.000 0.913 71 K CB 0.904 33.406 32.500 0.002 0.000 1.008 71 K HN -0.043 nan 8.250 nan 0.000 0.490 72 K N 0.955 121.359 120.400 0.008 0.000 2.355 72 K HA 0.002 4.322 4.320 -0.000 0.000 0.270 72 K C 0.862 177.468 176.600 0.010 0.000 1.003 72 K CA -0.232 56.061 56.287 0.011 0.000 0.957 72 K CB 0.304 32.812 32.500 0.013 0.000 0.939 72 K HN 0.574 nan 8.250 nan 0.000 0.482 73 L N 2.639 123.868 121.223 0.009 0.000 2.042 73 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 73 L C 1.420 178.295 176.870 0.009 0.000 1.076 73 L CA 1.898 56.738 54.840 -0.000 0.000 0.749 73 L CB -0.811 41.244 42.059 -0.007 0.000 0.893 73 L HN 0.898 nan 8.230 nan 0.000 0.432 74 D N -1.608 118.805 120.400 0.022 0.000 2.144 74 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 74 D C 2.094 178.417 176.300 0.039 0.000 0.978 74 D CA 1.267 55.289 54.000 0.037 0.000 0.833 74 D CB -0.892 39.931 40.800 0.038 0.000 0.961 74 D HN 0.220 nan 8.370 nan 0.000 0.470 75 V N 0.572 120.502 119.914 0.027 0.000 2.307 75 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 75 V C 2.572 178.683 176.094 0.030 0.000 1.045 75 V CA 1.350 63.665 62.300 0.026 0.000 1.024 75 V CB -0.651 31.181 31.823 0.016 0.000 0.651 75 V HN 0.159 nan 8.190 nan 0.000 0.449 76 L N 0.197 121.432 121.223 0.019 0.000 2.017 76 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 76 L C 2.510 179.392 176.870 0.020 0.000 1.073 76 L CA 2.240 57.087 54.840 0.012 0.000 0.745 76 L CB -0.807 41.251 42.059 -0.002 0.000 0.894 76 L HN 0.269 nan 8.230 nan 0.000 0.432 77 S N -0.154 115.562 115.700 0.026 0.000 2.370 77 S HA -0.220 4.249 4.470 -0.000 0.000 0.226 77 S C 1.896 176.551 174.600 0.092 0.000 1.033 77 S CA 1.512 59.738 58.200 0.044 0.000 1.011 77 S CB -0.713 62.521 63.200 0.058 0.000 0.852 77 S HN 0.654 nan 8.310 nan 0.000 0.457 78 N N 0.933 119.705 118.700 0.120 0.000 2.120 78 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 78 N C 0.951 176.547 175.510 0.143 0.000 1.024 78 N CA 1.372 54.538 53.050 0.194 0.000 0.852 78 N CB -0.133 38.432 38.487 0.130 0.000 1.003 78 N HN 0.306 nan 8.380 nan 0.000 0.424 79 D N 1.105 121.550 120.400 0.076 0.000 2.117 79 D HA -0.107 4.532 4.640 -0.000 0.000 0.197 79 D C 2.218 178.531 176.300 0.021 0.000 0.987 79 D CA 0.521 54.549 54.000 0.047 0.000 0.829 79 D CB -0.242 40.574 40.800 0.027 0.000 0.961 79 D HN 0.329 nan 8.370 nan 0.000 0.460 80 L N 0.577 121.805 121.223 0.008 0.000 1.989 80 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 80 L C 2.658 179.489 176.870 -0.065 0.000 1.071 80 L CA 0.878 55.706 54.840 -0.021 0.000 0.749 80 L CB -0.520 41.528 42.059 -0.019 0.000 0.890 80 L HN -0.058 nan 8.230 nan 0.000 0.431 81 V N -0.820 119.032 119.914 -0.103 0.000 2.261 81 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 81 V C 2.606 178.544 176.094 -0.260 0.000 1.047 81 V CA 1.597 63.720 62.300 -0.296 0.000 1.015 81 V CB -0.474 30.982 31.823 -0.611 0.000 0.642 81 V HN 0.355 nan 8.190 nan 0.000 0.446 82 M N 0.246 119.798 119.600 -0.080 0.000 2.073 82 M HA -0.226 4.254 4.480 -0.000 0.000 0.258 82 M C 2.161 178.452 176.300 -0.015 0.000 1.070 82 M CA 2.202 57.518 55.300 0.026 0.000 1.103 82 M CB -1.748 30.922 32.600 0.117 0.000 1.321 82 M HN 0.482 nan 8.290 nan 0.000 0.405 83 N N -0.207 118.484 118.700 -0.016 0.000 2.120 83 N HA -0.115 4.624 4.740 -0.000 0.000 0.188 83 N C 1.537 177.031 175.510 -0.027 0.000 1.024 83 N CA 1.384 54.425 53.050 -0.015 0.000 0.852 83 N CB 0.033 38.516 38.487 -0.008 0.000 1.003 83 N HN 0.105 nan 8.380 nan 0.000 0.424 84 M N 0.068 119.636 119.600 -0.053 0.000 2.132 84 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 84 M C 2.009 178.273 176.300 -0.059 0.000 1.065 84 M CA 1.051 56.318 55.300 -0.057 0.000 1.122 84 M CB -1.127 31.421 32.600 -0.086 0.000 1.365 84 M HN 0.237 nan 8.290 nan 0.000 0.411 85 L N -0.415 120.749 121.223 -0.098 0.000 2.017 85 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 85 L C 2.499 179.354 176.870 -0.025 0.000 1.073 85 L CA 1.262 56.054 54.840 -0.081 0.000 0.745 85 L CB -0.613 41.372 42.059 -0.124 0.000 0.894 85 L HN 0.303 nan 8.230 nan 0.000 0.432 86 K N 0.154 120.538 120.400 -0.026 0.000 2.032 86 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 86 K C 2.163 178.736 176.600 -0.046 0.000 1.048 86 K CA 1.873 58.135 56.287 -0.042 0.000 0.927 86 K CB -0.295 32.179 32.500 -0.042 0.000 0.712 86 K HN 0.350 nan 8.250 nan 0.000 0.441 87 S N 0.642 116.352 115.700 0.017 0.000 2.547 87 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 87 S C 1.817 176.587 174.600 0.283 0.000 0.980 87 S CA 1.197 59.474 58.200 0.127 0.000 0.941 87 S CB -0.298 62.961 63.200 0.098 0.000 0.763 87 S HN 0.297 nan 8.310 nan 0.000 0.532 88 S N 0.249 116.059 115.700 0.183 0.000 2.496 88 S HA 0.151 4.621 4.470 -0.000 0.000 0.224 88 S C 0.696 175.518 174.600 0.370 0.000 0.996 88 S CA 0.055 58.374 58.200 0.199 0.000 0.927 88 S CB -1.046 62.197 63.200 0.073 0.000 0.774 88 S HN 0.465 nan 8.310 nan 0.000 0.524 89 F N -0.131 119.824 119.950 0.008 0.000 2.953 89 F HA -0.275 4.252 4.527 -0.000 0.000 0.292 89 F C 1.393 177.216 175.800 0.039 0.000 0.747 89 F CA 0.209 58.220 58.000 0.018 0.000 1.222 89 F CB -1.681 37.325 39.000 0.011 0.000 1.457 89 F HN 0.425 nan 8.300 nan 0.000 0.383 90 A N -1.040 121.896 122.820 0.194 0.000 2.390 90 A HA 0.465 4.785 4.320 -0.000 0.000 0.232 90 A C 1.084 178.795 177.584 0.212 0.000 1.233 90 A CA 0.899 53.063 52.037 0.211 0.000 0.907 90 A CB 0.067 19.199 19.000 0.220 0.000 0.967 90 A HN 0.423 nan 8.150 nan 0.000 0.512 91 T N -4.450 110.177 114.554 0.123 0.000 2.930 91 T HA 0.464 4.814 4.350 -0.000 0.000 0.290 91 T C 0.572 175.302 174.700 0.050 0.000 1.052 91 T CA -0.024 62.144 62.100 0.112 0.000 1.017 91 T CB 1.492 70.418 68.868 0.096 0.000 1.137 91 T HN 0.675 nan 8.240 nan 0.000 0.511 92 C N -0.168 119.165 119.300 0.055 0.000 3.721 92 C HA 0.642 5.102 4.460 -0.000 0.000 0.562 92 C C -0.131 174.878 174.990 0.033 0.000 1.399 92 C CA -0.342 58.690 59.018 0.023 0.000 2.478 92 C CB -0.492 27.253 27.740 0.009 0.000 3.668 92 C HN 0.664 nan 8.230 nan 0.000 0.565 93 V N 2.467 122.418 119.914 0.062 0.000 2.577 93 V HA 0.573 4.693 4.120 -0.000 0.000 0.303 93 V C -0.966 175.193 176.094 0.107 0.000 1.042 93 V CA -0.156 62.184 62.300 0.066 0.000 0.872 93 V CB 1.779 33.633 31.823 0.052 0.000 0.998 93 V HN 0.396 nan 8.190 nan 0.000 0.423 94 L N 5.182 126.471 121.223 0.109 0.000 2.349 94 L HA 0.698 5.037 4.340 -0.000 0.000 0.278 94 L C -0.851 176.069 176.870 0.083 0.000 0.996 94 L CA -0.778 54.166 54.840 0.172 0.000 0.825 94 L CB 2.128 44.329 42.059 0.237 0.000 1.243 94 L HN 0.344 nan 8.230 nan 0.000 0.412 95 V N 2.029 121.959 119.914 0.027 0.000 2.384 95 V HA 0.587 4.707 4.120 -0.000 0.000 0.287 95 V C -0.046 175.739 176.094 -0.516 0.000 1.020 95 V CA -0.229 61.981 62.300 -0.151 0.000 0.850 95 V CB 1.749 33.525 31.823 -0.079 0.000 0.987 95 V HN 0.840 nan 8.190 nan 0.000 0.436 96 S N 2.553 117.850 115.700 -0.671 0.000 2.632 96 S HA 0.395 4.865 4.470 -0.000 0.000 0.289 96 S C 0.814 174.931 174.600 -0.804 0.000 1.115 96 S CA -0.300 57.240 58.200 -1.099 0.000 0.889 96 S CB 2.103 64.603 63.200 -1.167 0.000 1.116 96 S HN 0.870 nan 8.310 nan 0.000 0.486 97 E N 0.997 120.683 120.200 -0.856 0.000 2.110 97 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 97 E C 0.978 177.446 176.600 -0.219 0.000 0.988 97 E CA 1.276 57.418 56.400 -0.430 0.000 0.804 97 E CB -0.136 29.472 29.700 -0.153 0.000 0.745 97 E HN 0.682 nan 8.360 nan 0.000 0.458 98 E N 1.033 121.113 120.200 -0.199 0.000 2.058 98 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 98 E C 0.396 176.934 176.600 -0.103 0.000 0.997 98 E CA 1.124 57.456 56.400 -0.115 0.000 0.801 98 E CB -0.365 29.294 29.700 -0.068 0.000 0.746 98 E HN 0.247 nan 8.360 nan 0.000 0.450 99 D N 0.056 120.401 120.400 -0.091 0.000 2.329 99 D HA 0.056 4.696 4.640 -0.000 0.000 0.232 99 D C 0.862 177.149 176.300 -0.023 0.000 1.088 99 D CA -0.289 53.684 54.000 -0.045 0.000 0.835 99 D CB 1.213 42.015 40.800 0.003 0.000 1.078 99 D HN -0.279 nan 8.370 nan 0.000 0.495 100 K N 2.931 123.256 120.400 -0.126 0.000 2.144 100 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 100 K C 0.059 176.639 176.600 -0.033 0.000 1.047 100 K CA 1.660 57.810 56.287 -0.228 0.000 0.927 100 K CB -0.191 32.104 32.500 -0.342 0.000 0.716 100 K HN 0.518 nan 8.250 nan 0.000 0.454 101 H N -1.097 118.041 119.070 0.115 0.000 2.533 101 H HA 0.503 5.059 4.556 -0.000 0.000 0.343 101 H C -0.690 174.674 175.328 0.060 0.000 1.160 101 H CA -0.563 55.542 56.048 0.095 0.000 1.218 101 H CB 1.475 31.264 29.762 0.046 0.000 1.566 101 H HN 0.246 nan 8.280 nan 0.000 0.522 102 A N 2.443 125.368 122.820 0.176 0.000 2.477 102 A HA 0.214 4.534 4.320 -0.000 0.000 0.246 102 A C 0.118 177.744 177.584 0.071 0.000 1.078 102 A CA -0.222 51.859 52.037 0.073 0.000 0.770 102 A CB -0.409 18.615 19.000 0.039 0.000 1.011 102 A HN 0.442 nan 8.150 nan 0.000 0.494 103 I N 2.794 123.398 120.570 0.057 0.000 2.428 103 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 103 I C -0.055 176.085 176.117 0.039 0.000 1.019 103 I CA -0.016 61.315 61.300 0.051 0.000 1.351 103 I CB 1.090 39.126 38.000 0.061 0.000 1.412 103 I HN 0.358 nan 8.210 nan 0.000 0.513 104 I N 7.346 127.928 120.570 0.020 0.000 2.330 104 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 104 I C -0.008 176.107 176.117 -0.003 0.000 1.001 104 I CA -0.762 60.542 61.300 0.007 0.000 1.193 104 I CB 1.059 39.055 38.000 -0.006 0.000 1.345 104 I HN 0.073 nan 8.210 nan 0.000 0.461 105 V N 6.402 126.311 119.914 -0.008 0.000 2.655 105 V HA 0.006 4.126 4.120 -0.000 0.000 0.300 105 V C 1.064 177.126 176.094 -0.052 0.000 1.044 105 V CA -0.658 61.621 62.300 -0.035 0.000 1.095 105 V CB 0.221 32.016 31.823 -0.046 0.000 0.952 105 V HN 0.856 nan 8.190 nan 0.000 0.485 106 E N 7.686 127.846 120.200 -0.067 0.000 2.442 106 E HA 0.005 4.355 4.350 -0.000 0.000 0.262 106 E C -1.709 174.841 176.600 -0.085 0.000 1.004 106 E CA -1.059 55.300 56.400 -0.067 0.000 0.928 106 E CB 0.372 30.030 29.700 -0.070 0.000 0.937 106 E HN 0.429 nan 8.360 nan 0.000 0.446 107 P HA -0.253 nan 4.420 nan 0.000 0.218 107 P C 0.607 177.865 177.300 -0.071 0.000 1.154 107 P CA 1.691 64.759 63.100 -0.054 0.000 0.872 107 P CB 0.038 31.719 31.700 -0.032 0.000 0.790 108 E N -0.350 119.801 120.200 -0.082 0.000 2.516 108 E HA -0.079 4.271 4.350 -0.000 0.000 0.199 108 E C 1.249 177.699 176.600 -0.249 0.000 1.069 108 E CA 0.605 56.955 56.400 -0.084 0.000 0.876 108 E CB -0.192 29.483 29.700 -0.040 0.000 0.843 108 E HN 0.449 nan 8.360 nan 0.000 0.530 109 K N 0.429 120.603 120.400 -0.376 0.000 2.483 109 K HA 0.181 4.501 4.320 -0.000 0.000 0.206 109 K C -0.034 176.315 176.600 -0.420 0.000 1.086 109 K CA -0.219 55.594 56.287 -0.789 0.000 1.052 109 K CB 0.908 32.970 32.500 -0.731 0.000 0.904 109 K HN -0.117 nan 8.250 nan 0.000 0.557 110 R N 0.888 121.274 120.500 -0.191 0.000 2.442 110 R HA 0.176 4.516 4.340 -0.000 0.000 0.291 110 R C 0.470 176.763 176.300 -0.012 0.000 1.069 110 R CA 0.020 56.072 56.100 -0.080 0.000 1.022 110 R CB 0.915 31.186 30.300 -0.049 0.000 0.976 110 R HN 0.111 nan 8.270 nan 0.000 0.443 111 G N 0.659 109.469 108.800 0.016 0.000 3.013 111 G HA2 0.232 4.192 3.960 -0.000 0.000 0.278 111 G HA3 0.232 4.192 3.960 -0.000 0.000 0.278 111 G C -0.113 174.781 174.900 -0.010 0.000 1.353 111 G CA -0.741 44.388 45.100 0.049 0.000 1.043 111 G HN 0.638 nan 8.290 nan 0.000 0.523 112 K N -1.316 119.024 120.400 -0.100 0.000 2.404 112 K HA 0.240 4.560 4.320 -0.000 0.000 0.194 112 K C -0.737 175.657 176.600 -0.345 0.000 1.023 112 K CA 0.018 56.161 56.287 -0.240 0.000 1.094 112 K CB 0.030 32.325 32.500 -0.342 0.000 0.841 112 K HN 0.319 nan 8.250 nan 0.000 0.523 113 Y N 0.652 120.978 120.300 0.043 0.000 2.419 113 Y HA 0.390 4.940 4.550 -0.000 0.000 0.328 113 Y C -0.031 175.914 175.900 0.075 0.000 1.162 113 Y CA -1.278 56.858 58.100 0.059 0.000 1.174 113 Y CB 1.792 40.279 38.460 0.045 0.000 1.228 113 Y HN -0.298 nan 8.280 nan 0.000 0.473 114 V N 3.299 123.397 119.914 0.306 0.000 2.495 114 V HA 0.553 4.673 4.120 -0.000 0.000 0.298 114 V C -0.816 175.453 176.094 0.291 0.000 1.031 114 V CA -0.892 61.557 62.300 0.249 0.000 0.871 114 V CB 1.580 33.540 31.823 0.228 0.000 0.988 114 V HN 0.495 nan 8.190 nan 0.000 0.432 115 V N 3.367 123.436 119.914 0.258 0.000 2.531 115 V HA 0.430 4.550 4.120 -0.000 0.000 0.301 115 V C -0.367 175.946 176.094 0.364 0.000 1.034 115 V CA -0.448 62.024 62.300 0.287 0.000 0.865 115 V CB 1.797 33.752 31.823 0.220 0.000 0.995 115 V HN 0.977 nan 8.190 nan 0.000 0.424 116 C N 6.276 125.801 119.300 0.375 0.000 2.351 116 C HA 0.914 5.374 4.460 -0.000 0.000 0.326 116 C C -0.285 174.959 174.990 0.424 0.000 1.272 116 C CA -0.760 58.451 59.018 0.323 0.000 1.650 116 C CB -0.093 27.849 27.740 0.338 0.000 2.257 116 C HN 0.861 nan 8.230 nan 0.000 0.505 117 F N 0.432 120.468 119.950 0.144 0.000 2.686 117 F HA 0.688 5.214 4.527 -0.000 0.000 0.311 117 F C -1.293 174.543 175.800 0.061 0.000 1.128 117 F CA -1.167 56.936 58.000 0.171 0.000 0.946 117 F CB 1.100 40.198 39.000 0.164 0.000 1.336 117 F HN 0.324 nan 8.300 nan 0.000 0.457 118 D N 3.221 123.802 120.400 0.303 0.000 2.454 118 D HA 0.415 5.055 4.640 -0.000 0.000 0.247 118 D C -1.729 174.775 176.300 0.340 0.000 1.129 118 D CA -2.570 51.547 54.000 0.196 0.000 0.877 118 D CB 1.835 42.823 40.800 0.313 0.000 1.082 118 D HN 0.265 nan 8.370 nan 0.000 0.537 119 P HA -0.144 nan 4.420 nan 0.000 0.216 119 P C 0.271 177.727 177.300 0.259 0.000 1.157 119 P CA 0.649 63.974 63.100 0.374 0.000 0.880 119 P CB 0.703 32.595 31.700 0.321 0.000 0.791 120 L N 0.016 121.357 121.223 0.197 0.000 2.492 120 L HA 0.378 4.718 4.340 -0.000 0.000 0.259 120 L C -1.087 175.873 176.870 0.151 0.000 1.229 120 L CA -1.033 53.913 54.840 0.178 0.000 0.903 120 L CB 0.533 42.658 42.059 0.110 0.000 1.114 120 L HN -0.283 nan 8.230 nan 0.000 0.494 121 D N 2.864 123.363 120.400 0.166 0.000 2.450 121 D HA 0.446 5.085 4.640 -0.000 0.000 0.247 121 D C 1.328 177.686 176.300 0.095 0.000 1.162 121 D CA 1.658 55.732 54.000 0.124 0.000 0.879 121 D CB 0.841 41.702 40.800 0.102 0.000 1.163 121 D HN 0.850 nan 8.370 nan 0.000 0.472 122 G N 2.657 111.505 108.800 0.080 0.000 2.141 122 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.242 122 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.242 122 G C 0.941 175.879 174.900 0.062 0.000 0.982 122 G CA 0.665 45.803 45.100 0.062 0.000 0.662 122 G HN 0.938 nan 8.290 nan 0.000 0.527 123 S N -0.427 115.314 115.700 0.069 0.000 2.603 123 S HA 0.257 4.727 4.470 -0.000 0.000 0.229 123 S C 1.996 176.625 174.600 0.049 0.000 0.972 123 S CA 1.460 59.694 58.200 0.057 0.000 0.935 123 S CB 0.387 63.620 63.200 0.056 0.000 0.769 123 S HN 1.047 nan 8.310 nan 0.000 0.536 124 S N 1.674 117.406 115.700 0.054 0.000 2.446 124 S HA 0.130 4.600 4.470 -0.000 0.000 0.225 124 S C 1.240 175.869 174.600 0.048 0.000 1.016 124 S CA 0.321 58.552 58.200 0.052 0.000 0.943 124 S CB -0.351 62.886 63.200 0.062 0.000 0.786 124 S HN 0.596 nan 8.310 nan 0.000 0.508 125 N N 1.015 119.742 118.700 0.046 0.000 2.416 125 N HA 0.182 4.922 4.740 -0.000 0.000 0.267 125 N C 0.440 175.970 175.510 0.034 0.000 1.294 125 N CA -0.014 53.060 53.050 0.040 0.000 0.891 125 N CB 0.383 38.893 38.487 0.038 0.000 1.238 125 N HN 0.369 nan 8.380 nan 0.000 0.508 126 I N 0.488 121.079 120.570 0.035 0.000 3.176 126 I HA -0.060 4.110 4.170 -0.000 0.000 0.275 126 I C 1.221 177.355 176.117 0.028 0.000 1.298 126 I CA 1.066 62.386 61.300 0.032 0.000 1.445 126 I CB 0.061 38.079 38.000 0.031 0.000 1.075 126 I HN 0.042 nan 8.210 nan 0.000 0.482 127 D N 0.144 120.561 120.400 0.029 0.000 2.183 127 D HA -0.138 4.502 4.640 -0.000 0.000 0.203 127 D C 2.019 178.332 176.300 0.023 0.000 0.969 127 D CA 1.605 55.622 54.000 0.028 0.000 0.842 127 D CB -0.165 40.653 40.800 0.030 0.000 0.957 127 D HN 0.592 nan 8.370 nan 0.000 0.484 128 C N 0.168 119.481 119.300 0.022 0.000 2.613 128 C HA 0.377 4.837 4.460 -0.000 0.000 0.273 128 C C 1.502 176.501 174.990 0.015 0.000 1.304 128 C CA -0.561 58.467 59.018 0.018 0.000 1.702 128 C CB -1.535 26.215 27.740 0.018 0.000 1.792 128 C HN 0.365 nan 8.230 nan 0.000 0.588 129 L N -1.003 120.231 121.223 0.018 0.000 4.040 129 L HA -0.158 4.182 4.340 -0.000 0.000 0.410 129 L C 0.637 177.520 176.870 0.021 0.000 1.187 129 L CA 0.289 55.140 54.840 0.019 0.000 0.956 129 L CB -2.294 39.773 42.059 0.013 0.000 2.022 129 L HN 0.501 nan 8.230 nan 0.000 0.897 130 V N 0.683 120.608 119.914 0.019 0.000 2.963 130 V HA 0.197 4.317 4.120 -0.000 0.000 0.306 130 V C 1.347 177.457 176.094 0.027 0.000 1.077 130 V CA 0.544 62.852 62.300 0.013 0.000 1.124 130 V CB 1.757 33.581 31.823 0.002 0.000 0.987 130 V HN 0.352 nan 8.190 nan 0.000 0.487 131 S N 4.242 119.955 115.700 0.022 0.000 2.558 131 S HA 0.356 4.825 4.470 -0.000 0.000 0.288 131 S C -0.236 174.399 174.600 0.058 0.000 1.318 131 S CA 0.154 58.380 58.200 0.044 0.000 1.056 131 S CB 0.808 64.017 63.200 0.016 0.000 0.853 131 S HN 1.159 nan 8.310 nan 0.000 0.505 132 V N -0.239 119.754 119.914 0.132 0.000 3.141 132 V HA 1.107 5.227 4.120 -0.000 0.000 0.312 132 V C 0.169 176.432 176.094 0.281 0.000 1.157 132 V CA -0.490 61.915 62.300 0.175 0.000 1.041 132 V CB 1.708 33.639 31.823 0.180 0.000 1.071 132 V HN 0.995 nan 8.190 nan 0.000 0.441 133 G N -0.438 108.525 108.800 0.272 0.000 2.600 133 G HA2 0.645 4.604 3.960 -0.000 0.000 0.293 133 G HA3 0.645 4.604 3.960 -0.000 0.000 0.293 133 G C -1.286 173.788 174.900 0.291 0.000 1.408 133 G CA -0.305 44.898 45.100 0.171 0.000 0.782 133 G HN 0.916 nan 8.290 nan 0.000 0.482 134 T N 0.824 115.518 114.554 0.234 0.000 2.812 134 T HA 0.608 4.957 4.350 -0.000 0.000 0.282 134 T C -0.274 174.621 174.700 0.326 0.000 0.990 134 T CA -0.118 62.176 62.100 0.324 0.000 0.960 134 T CB 1.013 70.104 68.868 0.372 0.000 0.948 134 T HN 0.427 nan 8.240 nan 0.000 0.438 135 I N 4.348 125.116 120.570 0.329 0.000 2.493 135 I HA 0.720 4.890 4.170 -0.000 0.000 0.298 135 I C -0.761 175.587 176.117 0.385 0.000 0.998 135 I CA -1.158 60.300 61.300 0.264 0.000 1.137 135 I CB 1.463 39.567 38.000 0.173 0.000 1.310 135 I HN 0.645 nan 8.210 nan 0.000 0.445 136 F N 2.395 122.451 119.950 0.178 0.000 2.631 136 F HA 0.918 5.445 4.527 -0.000 0.000 0.308 136 F C -0.497 175.343 175.800 0.068 0.000 1.097 136 F CA -0.908 57.188 58.000 0.161 0.000 0.952 136 F CB 1.634 40.684 39.000 0.084 0.000 1.307 136 F HN 0.434 nan 8.300 nan 0.000 0.450 137 G N 2.331 111.255 108.800 0.207 0.000 2.687 137 G HA2 0.670 4.630 3.960 -0.000 0.000 0.301 137 G HA3 0.670 4.630 3.960 -0.000 0.000 0.301 137 G C -1.889 172.983 174.900 -0.048 0.000 1.416 137 G CA -0.903 44.164 45.100 -0.055 0.000 1.005 137 G HN 0.796 nan 8.290 nan 0.000 0.509 138 I N 1.605 122.035 120.570 -0.234 0.000 2.406 138 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 138 I C -0.991 174.943 176.117 -0.306 0.000 0.999 138 I CA -0.809 60.401 61.300 -0.151 0.000 1.124 138 I CB 1.723 39.659 38.000 -0.107 0.000 1.289 138 I HN 0.376 nan 8.210 nan 0.000 0.441 139 Y N 3.899 124.276 120.300 0.129 0.000 2.562 139 Y HA 0.588 5.138 4.550 -0.000 0.000 0.343 139 Y C 0.031 176.075 175.900 0.240 0.000 1.025 139 Y CA -0.940 57.240 58.100 0.134 0.000 1.082 139 Y CB 1.700 40.207 38.460 0.078 0.000 1.264 139 Y HN 0.441 nan 8.280 nan 0.000 0.478 140 R N 2.033 122.735 120.500 0.337 0.000 2.312 140 R HA 0.275 4.615 4.340 -0.000 0.000 0.311 140 R C -0.506 175.832 176.300 0.063 0.000 1.004 140 R CA -0.772 55.398 56.100 0.117 0.000 0.902 140 R CB 0.716 31.045 30.300 0.049 0.000 1.073 140 R HN 0.632 nan 8.270 nan 0.000 0.457 141 K N 3.530 123.921 120.400 -0.015 0.000 2.453 141 K HA -0.064 4.256 4.320 -0.000 0.000 0.280 141 K C -0.231 176.356 176.600 -0.021 0.000 1.045 141 K CA 0.360 56.641 56.287 -0.011 0.000 1.059 141 K CB 0.613 33.093 32.500 -0.034 0.000 0.901 141 K HN 0.371 nan 8.250 nan 0.000 0.475 142 K N 1.524 121.919 120.400 -0.009 0.000 2.437 142 K HA 0.180 4.500 4.320 -0.000 0.000 0.205 142 K C -0.765 175.826 176.600 -0.015 0.000 1.026 142 K CA -0.005 56.276 56.287 -0.009 0.000 1.153 142 K CB 0.786 33.286 32.500 0.001 0.000 0.863 142 K HN 0.354 nan 8.250 nan 0.000 0.502 143 S N -1.421 114.268 115.700 -0.019 0.000 2.607 143 S HA 0.230 4.700 4.470 -0.000 0.000 0.303 143 S C 0.899 175.488 174.600 -0.019 0.000 1.086 143 S CA -0.621 57.568 58.200 -0.018 0.000 0.995 143 S CB 1.730 64.919 63.200 -0.018 0.000 1.084 143 S HN 0.385 nan 8.310 nan 0.000 0.507 144 T N -1.575 112.970 114.554 -0.016 0.000 3.040 144 T HA 0.070 4.420 4.350 -0.000 0.000 0.252 144 T C 0.384 175.075 174.700 -0.015 0.000 1.064 144 T CA 0.040 62.130 62.100 -0.016 0.000 1.110 144 T CB -0.458 68.402 68.868 -0.013 0.000 0.921 144 T HN 0.613 nan 8.240 nan 0.000 0.480 145 D N 1.998 122.390 120.400 -0.014 0.000 2.274 145 D HA 0.125 4.765 4.640 -0.000 0.000 0.256 145 D C 0.024 176.315 176.300 -0.015 0.000 1.274 145 D CA -0.459 53.533 54.000 -0.014 0.000 0.998 145 D CB 0.082 40.874 40.800 -0.013 0.000 1.139 145 D HN 0.370 nan 8.370 nan 0.000 0.540 146 E N 0.647 120.838 120.200 -0.015 0.000 2.344 146 E HA 0.174 4.524 4.350 -0.000 0.000 0.270 146 E C -1.890 174.701 176.600 -0.016 0.000 1.021 146 E CA -1.320 55.071 56.400 -0.016 0.000 0.887 146 E CB 0.217 29.908 29.700 -0.016 0.000 0.997 146 E HN 0.286 nan 8.360 nan 0.000 0.429 147 P HA -0.095 nan 4.420 nan 0.000 0.262 147 P C -0.826 176.467 177.300 -0.012 0.000 1.182 147 P CA 0.305 63.399 63.100 -0.011 0.000 0.761 147 P CB 0.789 32.484 31.700 -0.008 0.000 0.795 148 S N 0.293 115.986 115.700 -0.010 0.000 2.688 148 S HA 0.217 4.687 4.470 -0.000 0.000 0.275 148 S C 0.983 175.579 174.600 -0.007 0.000 1.175 148 S CA -0.774 57.419 58.200 -0.012 0.000 0.818 148 S CB 1.456 64.646 63.200 -0.018 0.000 1.157 148 S HN 0.418 nan 8.310 nan 0.000 0.482 149 E N 0.815 121.012 120.200 -0.004 0.000 2.209 149 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 149 E C 1.780 178.371 176.600 -0.015 0.000 0.993 149 E CA 1.299 57.700 56.400 0.001 0.000 0.819 149 E CB -0.101 29.612 29.700 0.022 0.000 0.745 149 E HN 0.571 nan 8.360 nan 0.000 0.477 150 K N 0.628 121.018 120.400 -0.018 0.000 2.152 150 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 150 K C 0.988 177.561 176.600 -0.045 0.000 1.048 150 K CA 1.623 57.893 56.287 -0.029 0.000 0.933 150 K CB -0.046 32.441 32.500 -0.023 0.000 0.721 150 K HN 0.197 nan 8.250 nan 0.000 0.447 151 D N -0.028 120.349 120.400 -0.037 0.000 2.348 151 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 151 D C 1.130 177.381 176.300 -0.081 0.000 0.970 151 D CA 0.696 54.668 54.000 -0.046 0.000 0.889 151 D CB 0.313 41.102 40.800 -0.018 0.000 0.912 151 D HN 0.322 nan 8.370 nan 0.000 0.524 152 A N 0.134 122.908 122.820 -0.077 0.000 2.308 152 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 152 A C 1.270 178.746 177.584 -0.180 0.000 1.216 152 A CA -0.193 51.779 52.037 -0.107 0.000 0.864 152 A CB -0.038 18.946 19.000 -0.025 0.000 0.902 152 A HN 0.121 nan 8.150 nan 0.000 0.499 153 L N 1.129 122.259 121.223 -0.155 0.000 2.796 153 L HA 0.211 4.551 4.340 -0.000 0.000 0.235 153 L C -0.195 176.565 176.870 -0.183 0.000 1.344 153 L CA -0.026 54.730 54.840 -0.139 0.000 1.245 153 L CB -0.412 41.599 42.059 -0.080 0.000 1.556 153 L HN 0.402 nan 8.230 nan 0.000 0.423 154 Q N 1.775 121.375 119.800 -0.332 0.000 2.306 154 Q HA 0.465 4.804 4.340 -0.000 0.000 0.265 154 Q C -2.341 173.515 176.000 -0.241 0.000 1.022 154 Q CA -2.056 53.549 55.803 -0.329 0.000 0.853 154 Q CB 2.352 30.776 28.738 -0.523 0.000 1.327 154 Q HN 0.056 nan 8.270 nan 0.000 0.449 155 P HA -0.030 nan 4.420 nan 0.000 0.271 155 P C 0.405 177.792 177.300 0.145 0.000 1.216 155 P CA 0.140 63.255 63.100 0.024 0.000 0.776 155 P CB 0.792 32.513 31.700 0.035 0.000 0.881 156 G N 2.804 111.717 108.800 0.188 0.000 2.516 156 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.221 156 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.221 156 G C 1.625 176.665 174.900 0.235 0.000 1.107 156 G CA 0.385 45.644 45.100 0.264 0.000 0.747 156 G HN 0.416 nan 8.290 nan 0.000 0.567 157 R N 0.849 121.464 120.500 0.192 0.000 2.159 157 R HA -0.027 4.313 4.340 -0.000 0.000 0.237 157 R C 1.717 178.131 176.300 0.189 0.000 1.131 157 R CA 1.254 57.459 56.100 0.175 0.000 0.982 157 R CB -0.430 29.942 30.300 0.120 0.000 0.868 157 R HN 0.333 nan 8.270 nan 0.000 0.453 158 N N -0.442 118.398 118.700 0.232 0.000 2.461 158 N HA 0.052 4.792 4.740 -0.000 0.000 0.188 158 N C -0.314 175.327 175.510 0.219 0.000 1.134 158 N CA 0.114 53.312 53.050 0.246 0.000 0.878 158 N CB 0.034 38.676 38.487 0.258 0.000 0.972 158 N HN 0.155 nan 8.380 nan 0.000 0.456 159 L N 0.547 121.782 121.223 0.019 0.000 2.559 159 L HA -0.069 4.271 4.340 -0.000 0.000 0.282 159 L C 1.239 177.915 176.870 -0.323 0.000 1.232 159 L CA -0.096 54.441 54.840 -0.504 0.000 0.885 159 L CB 0.736 42.207 42.059 -0.979 0.000 1.131 159 L HN -0.007 nan 8.230 nan 0.000 0.498 160 V N 2.637 122.381 119.914 -0.284 0.000 3.125 160 V HA 0.265 4.385 4.120 -0.000 0.000 0.249 160 V C 0.613 176.639 176.094 -0.114 0.000 1.113 160 V CA 1.076 63.326 62.300 -0.083 0.000 1.106 160 V CB 0.294 32.135 31.823 0.030 0.000 0.768 160 V HN 0.876 nan 8.190 nan 0.000 0.468 161 A N -0.900 121.743 122.820 -0.294 0.000 2.599 161 A HA 0.894 5.214 4.320 -0.000 0.000 0.294 161 A C -1.049 176.365 177.584 -0.284 0.000 1.055 161 A CA 0.182 52.123 52.037 -0.161 0.000 0.683 161 A CB 1.281 20.266 19.000 -0.025 0.000 1.278 161 A HN 0.855 nan 8.150 nan 0.000 0.412 162 A N -0.359 122.366 122.820 -0.159 0.000 2.586 162 A HA 1.085 5.405 4.320 -0.000 0.000 0.290 162 A C -0.009 177.297 177.584 -0.463 0.000 1.086 162 A CA 0.199 52.032 52.037 -0.340 0.000 0.665 162 A CB 0.824 19.619 19.000 -0.342 0.000 1.279 162 A HN 2.868 nan 8.150 nan 0.000 0.423 163 G N -1.392 106.778 108.800 -1.050 0.000 2.336 163 G HA2 0.688 4.648 3.960 -0.000 0.000 0.286 163 G HA3 0.688 4.648 3.960 -0.000 0.000 0.286 163 G C -1.429 172.921 174.900 -0.917 0.000 1.269 163 G CA 0.559 45.136 45.100 -0.871 0.000 0.873 163 G HN 2.363 nan 8.290 nan 0.000 0.494 164 Y N -2.718 117.362 120.300 -0.366 0.000 2.713 164 Y HA 0.859 5.409 4.550 -0.000 0.000 0.335 164 Y C -0.430 175.449 175.900 -0.035 0.000 1.222 164 Y CA -1.395 56.633 58.100 -0.119 0.000 1.061 164 Y CB 1.095 39.470 38.460 -0.142 0.000 1.314 164 Y HN 1.594 nan 8.280 nan 0.000 0.453 165 A N 1.927 124.846 122.820 0.164 0.000 2.330 165 A HA 0.715 5.035 4.320 -0.000 0.000 0.313 165 A C -2.068 175.315 177.584 -0.334 0.000 1.124 165 A CA -0.675 51.281 52.037 -0.135 0.000 0.774 165 A CB 1.267 20.138 19.000 -0.214 0.000 1.198 165 A HN 0.874 nan 8.150 nan 0.000 0.465 166 L N 2.712 123.745 121.223 -0.317 0.000 2.296 166 L HA 0.626 4.966 4.340 -0.000 0.000 0.286 166 L C -1.522 175.114 176.870 -0.390 0.000 1.023 166 L CA -0.325 54.317 54.840 -0.330 0.000 0.812 166 L CB 0.666 42.591 42.059 -0.223 0.000 1.223 166 L HN 0.575 nan 8.230 nan 0.000 0.421 167 Y N 5.381 125.708 120.300 0.045 0.000 2.888 167 Y HA 0.610 5.161 4.550 0.000 0.000 0.341 167 Y C 0.910 176.823 175.900 0.023 0.000 1.241 167 Y CA -0.196 57.929 58.100 0.043 0.000 1.440 167 Y CB 0.394 38.883 38.460 0.047 0.000 1.517 167 Y HN 0.721 nan 8.280 nan 0.000 0.518 168 G N 0.215 109.071 108.800 0.094 0.000 3.271 168 G HA2 0.141 4.101 3.960 -0.000 0.000 0.174 168 G HA3 0.141 4.101 3.960 -0.000 0.000 0.174 168 G C 1.127 176.066 174.900 0.065 0.000 1.385 168 G CA 0.031 45.171 45.100 0.067 0.000 0.979 168 G HN 0.367 nan 8.290 nan 0.000 0.610 169 S N -0.392 115.338 115.700 0.050 0.000 2.387 169 S HA 0.236 4.706 4.470 -0.000 0.000 0.230 169 S C 1.018 175.645 174.600 0.044 0.000 1.035 169 S CA 1.412 59.638 58.200 0.043 0.000 1.014 169 S CB -0.395 62.829 63.200 0.040 0.000 0.836 169 S HN 1.428 nan 8.310 nan 0.000 0.466 170 A N 0.005 122.853 122.820 0.047 0.000 2.569 170 A HA 0.697 5.017 4.320 -0.000 0.000 0.290 170 A C -0.585 177.034 177.584 0.059 0.000 1.136 170 A CA -0.746 51.319 52.037 0.047 0.000 0.710 170 A CB 1.100 20.120 19.000 0.035 0.000 1.303 170 A HN 0.147 nan 8.150 nan 0.000 0.413 171 T N 1.658 116.257 114.554 0.075 0.000 2.767 171 T HA 0.579 4.929 4.350 -0.000 0.000 0.284 171 T C -0.304 174.472 174.700 0.126 0.000 0.973 171 T CA 0.086 62.248 62.100 0.104 0.000 0.996 171 T CB 0.478 69.466 68.868 0.199 0.000 0.927 171 T HN 0.623 nan 8.240 nan 0.000 0.456 172 M N 4.247 123.882 119.600 0.058 0.000 2.457 172 M HA 0.637 5.117 4.480 -0.000 0.000 0.300 172 M C -1.992 174.296 176.300 -0.019 0.000 1.141 172 M CA -1.034 54.309 55.300 0.072 0.000 0.901 172 M CB 2.022 34.584 32.600 -0.063 0.000 1.687 172 M HN 0.543 nan 8.290 nan 0.000 0.449 173 L N 5.174 126.379 121.223 -0.030 0.000 2.305 173 L HA 0.639 4.979 4.340 -0.000 0.000 0.284 173 L C -1.590 175.175 176.870 -0.177 0.000 1.013 173 L CA -0.727 53.978 54.840 -0.224 0.000 0.819 173 L CB 1.657 43.346 42.059 -0.616 0.000 1.227 173 L HN 0.557 nan 8.230 nan 0.000 0.417 174 V N 6.075 125.734 119.914 -0.426 0.000 2.350 174 V HA 0.349 4.469 4.120 -0.000 0.000 0.276 174 V C -0.300 175.588 176.094 -0.344 0.000 1.028 174 V CA -0.491 61.517 62.300 -0.487 0.000 0.860 174 V CB 1.498 32.730 31.823 -0.986 0.000 0.990 174 V HN 0.541 nan 8.190 nan 0.000 0.453 175 L N 5.630 126.793 121.223 -0.099 0.000 2.325 175 L HA 0.911 5.251 4.340 -0.000 0.000 0.281 175 L C 0.031 176.922 176.870 0.035 0.000 1.004 175 L CA -0.155 54.701 54.840 0.026 0.000 0.823 175 L CB 1.369 43.526 42.059 0.165 0.000 1.236 175 L HN 0.678 nan 8.230 nan 0.000 0.415 176 A N 6.539 129.393 122.820 0.057 0.000 2.330 176 A HA 0.931 5.251 4.320 -0.000 0.000 0.327 176 A C -0.613 177.145 177.584 0.290 0.000 1.155 176 A CA -0.546 51.561 52.037 0.117 0.000 0.803 176 A CB 0.979 20.029 19.000 0.083 0.000 1.208 176 A HN 0.823 nan 8.150 nan 0.000 0.477 177 M N 0.199 119.932 119.600 0.222 0.000 3.079 177 M HA 0.272 4.752 4.480 -0.000 0.000 0.277 177 M C -0.181 176.208 176.300 0.149 0.000 1.317 177 M CA -0.790 54.667 55.300 0.262 0.000 0.793 177 M CB 1.255 33.972 32.600 0.195 0.000 1.690 177 M HN 0.705 nan 8.290 nan 0.000 0.451 178 D N 0.789 121.278 120.400 0.149 0.000 2.158 178 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 178 D C 1.756 178.082 176.300 0.043 0.000 0.995 178 D CA 1.770 55.818 54.000 0.079 0.000 0.846 178 D CB -0.121 40.728 40.800 0.081 0.000 0.941 178 D HN 0.774 nan 8.370 nan 0.000 0.456 179 C N -0.511 118.830 119.300 0.067 0.000 2.466 179 C HA 0.473 4.933 4.460 -0.000 0.000 0.283 179 C C 1.371 176.397 174.990 0.060 0.000 1.472 179 C CA 0.045 59.103 59.018 0.066 0.000 1.765 179 C CB -1.110 26.687 27.740 0.095 0.000 1.724 179 C HN 0.418 nan 8.230 nan 0.000 0.560 180 G N -0.570 108.252 108.800 0.037 0.000 2.331 180 G HA2 0.229 4.189 3.960 -0.000 0.000 0.479 180 G HA3 0.229 4.189 3.960 -0.000 0.000 0.479 180 G C -1.188 173.711 174.900 -0.003 0.000 1.262 180 G CA -0.235 44.862 45.100 -0.004 0.000 1.029 180 G HN 0.706 nan 8.290 nan 0.000 0.487 181 V N 1.147 121.033 119.914 -0.046 0.000 2.417 181 V HA 0.643 4.763 4.120 -0.000 0.000 0.291 181 V C -0.105 175.907 176.094 -0.138 0.000 1.024 181 V CA -0.739 61.515 62.300 -0.077 0.000 0.861 181 V CB 1.422 33.188 31.823 -0.095 0.000 0.985 181 V HN 0.697 nan 8.190 nan 0.000 0.436 182 N N 2.521 121.100 118.700 -0.201 0.000 2.258 182 N HA 0.609 5.349 4.740 -0.000 0.000 0.299 182 N C -1.218 173.947 175.510 -0.576 0.000 1.047 182 N CA -0.427 52.352 53.050 -0.452 0.000 0.814 182 N CB 1.808 39.884 38.487 -0.685 0.000 1.413 182 N HN 0.614 nan 8.380 nan 0.000 0.478 183 C N 2.068 120.970 119.300 -0.664 0.000 2.303 183 C HA 0.552 5.012 4.460 -0.000 0.000 0.326 183 C C -0.772 173.804 174.990 -0.691 0.000 1.285 183 C CA -0.826 57.894 59.018 -0.497 0.000 1.675 183 C CB -1.328 26.272 27.740 -0.234 0.000 2.289 183 C HN 0.597 nan 8.230 nan 0.000 0.512 184 F N 2.834 122.711 119.950 -0.122 0.000 2.482 184 F HA 0.592 5.119 4.527 -0.000 0.000 0.331 184 F C 0.204 176.089 175.800 0.142 0.000 1.115 184 F CA -0.813 57.182 58.000 -0.009 0.000 0.955 184 F CB 1.289 40.270 39.000 -0.032 0.000 1.136 184 F HN 0.368 nan 8.300 nan 0.000 0.452 185 M N 4.094 123.865 119.600 0.286 0.000 2.238 185 M HA 0.462 4.942 4.480 -0.000 0.000 0.350 185 M C -1.346 175.051 176.300 0.161 0.000 1.138 185 M CA -0.893 54.527 55.300 0.200 0.000 1.040 185 M CB 1.139 33.787 32.600 0.080 0.000 1.639 185 M HN 0.538 nan 8.290 nan 0.000 0.451 186 L N 5.259 126.491 121.223 0.015 0.000 2.315 186 L HA 0.329 4.669 4.340 -0.000 0.000 0.283 186 L C -0.703 176.042 176.870 -0.207 0.000 1.089 186 L CA 0.429 55.021 54.840 -0.412 0.000 0.833 186 L CB 0.232 41.921 42.059 -0.616 0.000 1.170 186 L HN 0.621 nan 8.230 nan 0.000 0.442 187 D N 7.604 127.889 120.400 -0.193 0.000 2.411 187 D HA 0.222 4.862 4.640 -0.000 0.000 0.225 187 D C -1.720 174.507 176.300 -0.123 0.000 1.156 187 D CA -1.917 52.019 54.000 -0.107 0.000 0.874 187 D CB 1.625 42.385 40.800 -0.067 0.000 1.034 187 D HN 0.417 nan 8.370 nan 0.000 0.502 188 P HA -0.141 nan 4.420 nan 0.000 0.219 188 P C 1.040 178.303 177.300 -0.061 0.000 1.146 188 P CA 0.627 63.679 63.100 -0.080 0.000 0.808 188 P CB 0.300 31.969 31.700 -0.051 0.000 0.779 189 A N 0.553 123.344 122.820 -0.049 0.000 1.969 189 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 189 A C 2.064 179.624 177.584 -0.039 0.000 1.169 189 A CA 1.583 53.598 52.037 -0.037 0.000 0.635 189 A CB -1.128 17.855 19.000 -0.027 0.000 0.810 189 A HN 0.426 nan 8.150 nan 0.000 0.445 190 I N -6.038 114.501 120.570 -0.051 0.000 4.225 190 I HA 0.499 4.669 4.170 -0.000 0.000 0.327 190 I C 0.910 176.988 176.117 -0.066 0.000 1.422 190 I CA 0.232 61.503 61.300 -0.048 0.000 1.150 190 I CB 0.039 38.018 38.000 -0.036 0.000 1.192 190 I HN 0.268 nan 8.210 nan 0.000 0.440 191 G N 2.122 110.863 108.800 -0.098 0.000 2.371 191 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.299 191 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.299 191 G C -0.337 174.471 174.900 -0.153 0.000 1.014 191 G CA 0.334 45.352 45.100 -0.135 0.000 1.097 191 G HN 0.594 nan 8.290 nan 0.000 0.512 192 E N -1.039 119.050 120.200 -0.185 0.000 2.272 192 E HA 0.476 4.826 4.350 -0.000 0.000 0.269 192 E C -0.727 175.759 176.600 -0.189 0.000 0.877 192 E CA -0.880 55.444 56.400 -0.127 0.000 0.755 192 E CB 1.238 30.914 29.700 -0.039 0.000 1.192 192 E HN 0.079 nan 8.360 nan 0.000 0.422 193 F N 2.755 122.703 119.950 -0.003 0.000 2.413 193 F HA 0.243 4.770 4.527 -0.000 0.000 0.359 193 F C 0.523 176.388 175.800 0.108 0.000 1.122 193 F CA -0.433 57.586 58.000 0.032 0.000 1.160 193 F CB 0.478 39.446 39.000 -0.054 0.000 1.146 193 F HN 0.184 nan 8.300 nan 0.000 0.514 194 I N 5.319 126.055 120.570 0.277 0.000 2.331 194 I HA 0.127 4.297 4.170 -0.000 0.000 0.292 194 I C -0.124 176.146 176.117 0.254 0.000 0.998 194 I CA -0.954 60.481 61.300 0.224 0.000 1.267 194 I CB 1.188 39.248 38.000 0.100 0.000 1.386 194 I HN 0.324 nan 8.210 nan 0.000 0.476 195 L N 8.731 130.095 121.223 0.235 0.000 2.433 195 L HA 0.104 4.444 4.340 -0.000 0.000 0.275 195 L C 0.791 177.574 176.870 -0.146 0.000 1.128 195 L CA 0.528 55.295 54.840 -0.122 0.000 0.875 195 L CB 0.621 42.611 42.059 -0.116 0.000 1.171 195 L HN 0.527 nan 8.230 nan 0.000 0.463 196 V N -0.074 119.711 119.914 -0.216 0.000 3.604 196 V HA 0.504 4.624 4.120 -0.000 0.000 0.277 196 V C -0.120 175.875 176.094 -0.164 0.000 1.399 196 V CA 0.064 62.283 62.300 -0.135 0.000 1.034 196 V CB 0.150 31.927 31.823 -0.075 0.000 0.824 196 V HN 0.757 nan 8.190 nan 0.000 0.439 197 D N 0.909 121.155 120.400 -0.257 0.000 2.478 197 D HA 0.445 5.085 4.640 -0.000 0.000 0.240 197 D C -0.794 175.338 176.300 -0.281 0.000 1.364 197 D CA -0.127 53.740 54.000 -0.222 0.000 0.987 197 D CB 1.953 42.640 40.800 -0.189 0.000 1.328 197 D HN 0.190 nan 8.370 nan 0.000 0.584 198 K N 1.295 121.573 120.400 -0.204 0.000 2.143 198 K HA 0.265 4.584 4.320 -0.000 0.000 0.272 198 K C -0.429 176.098 176.600 -0.122 0.000 1.001 198 K CA -0.565 55.615 56.287 -0.179 0.000 0.915 198 K CB 0.893 33.330 32.500 -0.104 0.000 1.047 198 K HN 0.375 nan 8.250 nan 0.000 0.458 199 D N 1.641 121.980 120.400 -0.102 0.000 2.810 199 D HA -0.163 4.477 4.640 -0.000 0.000 0.224 199 D C -0.919 175.335 176.300 -0.076 0.000 1.222 199 D CA 0.344 54.306 54.000 -0.063 0.000 0.698 199 D CB -0.532 40.251 40.800 -0.028 0.000 0.961 199 D HN 0.104 nan 8.370 nan 0.000 0.403 200 V N 2.400 122.253 119.914 -0.101 0.000 2.715 200 V HA 0.185 4.305 4.120 -0.000 0.000 0.299 200 V C 0.902 176.950 176.094 -0.077 0.000 1.054 200 V CA 0.299 62.541 62.300 -0.097 0.000 1.077 200 V CB 1.449 33.202 31.823 -0.118 0.000 0.972 200 V HN 0.152 nan 8.190 nan 0.000 0.484 201 K N 4.350 124.709 120.400 -0.068 0.000 2.443 201 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 201 K C -0.548 176.021 176.600 -0.052 0.000 0.933 201 K CA -0.679 55.576 56.287 -0.054 0.000 0.792 201 K CB 2.853 35.328 32.500 -0.041 0.000 1.185 201 K HN 0.636 nan 8.250 nan 0.000 0.425 202 I N 1.774 122.318 120.570 -0.043 0.000 2.638 202 I HA 0.049 4.219 4.170 -0.000 0.000 0.286 202 I C 0.384 176.491 176.117 -0.017 0.000 1.088 202 I CA -0.200 61.080 61.300 -0.035 0.000 1.397 202 I CB 0.618 38.606 38.000 -0.020 0.000 1.414 202 I HN 0.337 nan 8.210 nan 0.000 0.566 203 K N 5.510 125.904 120.400 -0.010 0.000 2.469 203 K HA -0.069 4.251 4.320 -0.000 0.000 0.274 203 K C 0.786 177.398 176.600 0.019 0.000 0.983 203 K CA 0.161 56.451 56.287 0.005 0.000 0.974 203 K CB 0.718 33.226 32.500 0.013 0.000 0.913 203 K HN 0.547 nan 8.250 nan 0.000 0.493 204 K N 1.957 122.369 120.400 0.021 0.000 2.057 204 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 204 K C 0.302 176.933 176.600 0.053 0.000 1.049 204 K CA 1.583 57.889 56.287 0.031 0.000 0.931 204 K CB 0.212 32.728 32.500 0.027 0.000 0.714 204 K HN 0.380 nan 8.250 nan 0.000 0.440 205 K N -0.684 119.749 120.400 0.055 0.000 2.501 205 K HA 0.314 4.634 4.320 -0.000 0.000 0.252 205 K C -0.944 175.688 176.600 0.053 0.000 0.934 205 K CA -0.726 55.612 56.287 0.084 0.000 0.797 205 K CB 1.994 34.551 32.500 0.095 0.000 1.270 205 K HN 0.161 nan 8.250 nan 0.000 0.431 206 G N 1.655 110.499 108.800 0.073 0.000 2.753 206 G HA2 0.391 4.351 3.960 -0.000 0.000 0.285 206 G HA3 0.391 4.351 3.960 -0.000 0.000 0.285 206 G C -0.622 174.093 174.900 -0.308 0.000 1.344 206 G CA -0.592 44.493 45.100 -0.024 0.000 1.050 206 G HN 0.605 nan 8.290 nan 0.000 0.532 207 K N -0.697 119.449 120.400 -0.424 0.000 2.619 207 K HA 0.370 4.690 4.320 -0.000 0.000 0.201 207 K C -0.641 175.681 176.600 -0.463 0.000 1.090 207 K CA 0.069 55.827 56.287 -0.882 0.000 1.063 207 K CB 0.766 32.979 32.500 -0.478 0.000 0.810 207 K HN 0.257 nan 8.250 nan 0.000 0.506 208 I N 1.362 121.892 120.570 -0.067 0.000 2.569 208 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 208 I C -1.089 175.245 176.117 0.362 0.000 1.088 208 I CA -1.435 59.952 61.300 0.143 0.000 1.047 208 I CB 1.594 39.610 38.000 0.028 0.000 1.237 208 I HN 0.010 nan 8.210 nan 0.000 0.421 209 Y N 3.370 123.816 120.300 0.242 0.000 2.429 209 Y HA 0.811 5.360 4.550 -0.000 0.000 0.342 209 Y C -0.547 175.438 175.900 0.141 0.000 1.004 209 Y CA -1.256 56.953 58.100 0.181 0.000 1.075 209 Y CB 1.798 40.299 38.460 0.069 0.000 1.214 209 Y HN 0.422 nan 8.280 nan 0.000 0.455 210 S N 5.860 121.653 115.700 0.156 0.000 2.647 210 S HA 0.853 5.323 4.470 -0.000 0.000 0.300 210 S C -1.344 173.306 174.600 0.084 0.000 1.129 210 S CA -0.581 57.718 58.200 0.165 0.000 1.029 210 S CB 0.309 63.751 63.200 0.404 0.000 1.007 210 S HN 1.214 nan 8.310 nan 0.000 0.484 211 L N 2.378 123.530 121.223 -0.119 0.000 2.921 211 L HA 0.615 4.955 4.340 -0.000 0.000 0.261 211 L C -1.665 174.561 176.870 -1.074 0.000 0.984 211 L CA -1.066 53.441 54.840 -0.555 0.000 0.951 211 L CB 1.405 43.254 42.059 -0.351 0.000 1.495 211 L HN 0.550 nan 8.230 nan 0.000 0.414 212 N N 1.482 119.362 118.700 -1.366 0.000 2.415 212 N HA 0.153 4.893 4.740 -0.000 0.000 0.250 212 N C 0.343 175.562 175.510 -0.484 0.000 1.127 212 N CA 0.207 52.570 53.050 -1.145 0.000 0.945 212 N CB 0.662 38.464 38.487 -1.141 0.000 1.196 212 N HN 0.800 nan 8.380 nan 0.000 0.499 213 E N 1.698 121.754 120.200 -0.240 0.000 2.478 213 E HA -0.033 4.317 4.350 -0.000 0.000 0.198 213 E C 1.308 177.846 176.600 -0.103 0.000 1.046 213 E CA 0.187 56.595 56.400 0.014 0.000 0.870 213 E CB 0.156 29.911 29.700 0.092 0.000 0.818 213 E HN 0.762 nan 8.360 nan 0.000 0.527 214 G N 0.007 108.699 108.800 -0.180 0.000 2.509 214 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 214 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 214 G C 0.994 175.915 174.900 0.034 0.000 1.124 214 G CA 0.189 45.250 45.100 -0.066 0.000 0.776 214 G HN 0.383 nan 8.290 nan 0.000 0.547 215 Y N 0.239 120.280 120.300 -0.432 0.000 2.470 215 Y HA 0.296 4.846 4.550 -0.000 0.000 0.284 215 Y C 2.701 177.913 175.900 -1.146 0.000 1.188 215 Y CA -0.458 57.267 58.100 -0.625 0.000 1.269 215 Y CB 0.307 38.441 38.460 -0.543 0.000 1.094 215 Y HN 0.255 nan 8.280 nan 0.000 0.518 216 A N 1.464 123.775 122.820 -0.849 0.000 1.915 216 A HA -0.345 3.975 4.320 -0.000 0.000 0.220 216 A C 2.177 179.574 177.584 -0.313 0.000 1.198 216 A CA 2.304 53.959 52.037 -0.636 0.000 0.647 216 A CB -0.577 18.387 19.000 -0.060 0.000 0.825 216 A HN 0.455 nan 8.150 nan 0.000 0.456 217 K N -0.924 119.353 120.400 -0.205 0.000 2.113 217 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 217 K C 0.484 177.028 176.600 -0.093 0.000 1.047 217 K CA 1.836 58.062 56.287 -0.102 0.000 0.928 217 K CB -0.132 32.317 32.500 -0.086 0.000 0.716 217 K HN 0.497 nan 8.250 nan 0.000 0.446 218 D N -0.450 119.847 120.400 -0.171 0.000 2.363 218 D HA 0.018 4.658 4.640 -0.000 0.000 0.214 218 D C -0.248 176.074 176.300 0.037 0.000 1.093 218 D CA -0.018 53.930 54.000 -0.086 0.000 0.837 218 D CB 0.130 40.848 40.800 -0.137 0.000 0.948 218 D HN -0.007 nan 8.370 nan 0.000 0.507 219 F N 2.070 122.048 119.950 0.047 0.000 2.553 219 F HA 0.028 4.555 4.527 -0.000 0.000 0.356 219 F C 1.306 177.131 175.800 0.041 0.000 1.142 219 F CA -1.175 56.857 58.000 0.052 0.000 1.322 219 F CB 0.191 39.219 39.000 0.046 0.000 1.126 219 F HN -0.128 nan 8.300 nan 0.000 0.599 220 D N 3.498 124.066 120.400 0.281 0.000 2.341 220 D HA 0.177 4.817 4.640 -0.000 0.000 0.245 220 D C -2.037 174.297 176.300 0.056 0.000 1.106 220 D CA -1.323 52.758 54.000 0.136 0.000 0.905 220 D CB 1.273 42.152 40.800 0.131 0.000 1.202 220 D HN 0.117 nan 8.370 nan 0.000 0.426 221 P HA -0.217 nan 4.420 nan 0.000 0.216 221 P C 0.946 178.016 177.300 -0.383 0.000 1.154 221 P CA 2.218 65.285 63.100 -0.055 0.000 0.865 221 P CB -0.001 31.772 31.700 0.123 0.000 0.789 222 A N -0.908 121.549 122.820 -0.605 0.000 1.902 222 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 222 A C 2.323 179.749 177.584 -0.263 0.000 1.181 222 A CA 1.809 53.398 52.037 -0.747 0.000 0.623 222 A CB -1.643 17.008 19.000 -0.581 0.000 0.818 222 A HN 0.043 nan 8.150 nan 0.000 0.443 223 V N -0.438 119.438 119.914 -0.063 0.000 2.358 223 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 223 V C 2.723 178.724 176.094 -0.155 0.000 1.047 223 V CA 2.421 64.712 62.300 -0.015 0.000 1.035 223 V CB -1.249 30.434 31.823 -0.233 0.000 0.658 223 V HN 0.588 nan 8.190 nan 0.000 0.452 224 T N -0.419 114.065 114.554 -0.115 0.000 2.720 224 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 224 T C 1.887 176.563 174.700 -0.040 0.000 1.037 224 T CA 1.984 64.067 62.100 -0.028 0.000 1.144 224 T CB -0.170 68.744 68.868 0.076 0.000 0.864 224 T HN 0.690 nan 8.240 nan 0.000 0.444 225 E N -0.422 119.742 120.200 -0.059 0.000 2.072 225 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 225 E C 2.046 178.628 176.600 -0.030 0.000 0.985 225 E CA 0.758 57.141 56.400 -0.028 0.000 0.801 225 E CB -0.256 29.441 29.700 -0.004 0.000 0.750 225 E HN 0.574 nan 8.360 nan 0.000 0.452 226 Y N 1.304 121.520 120.300 -0.139 0.000 2.097 226 Y HA -0.236 4.313 4.550 -0.000 0.000 0.282 226 Y C 2.003 177.786 175.900 -0.195 0.000 1.152 226 Y CA 1.617 59.646 58.100 -0.118 0.000 1.136 226 Y CB -0.243 38.231 38.460 0.023 0.000 0.975 226 Y HN 0.112 nan 8.280 nan 0.000 0.498 227 I N 0.485 120.856 120.570 -0.332 0.000 2.286 227 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 227 I C 2.353 178.209 176.117 -0.435 0.000 1.115 227 I CA 1.637 62.617 61.300 -0.535 0.000 1.392 227 I CB -1.534 36.258 38.000 -0.346 0.000 1.065 227 I HN 0.343 nan 8.210 nan 0.000 0.418 228 Q N 1.433 121.110 119.800 -0.205 0.000 2.135 228 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 228 Q C 2.255 178.211 176.000 -0.073 0.000 0.981 228 Q CA 1.649 57.425 55.803 -0.045 0.000 0.856 228 Q CB -0.117 28.622 28.738 0.003 0.000 0.902 228 Q HN 0.375 nan 8.270 nan 0.000 0.425 229 R N -0.204 120.170 120.500 -0.210 0.000 2.148 229 R HA -0.026 4.314 4.340 -0.000 0.000 0.223 229 R C 1.828 177.918 176.300 -0.350 0.000 1.088 229 R CA 0.935 56.904 56.100 -0.219 0.000 0.985 229 R CB -0.102 30.060 30.300 -0.230 0.000 0.880 229 R HN 0.183 nan 8.270 nan 0.000 0.451 230 K N 1.225 121.271 120.400 -0.590 0.000 2.167 230 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 230 K C 1.832 178.196 176.600 -0.393 0.000 1.052 230 K CA 1.105 56.983 56.287 -0.682 0.000 0.956 230 K CB 0.090 31.945 32.500 -1.075 0.000 0.735 230 K HN 0.211 nan 8.250 nan 0.000 0.451 231 K N -0.538 119.626 120.400 -0.394 0.000 2.166 231 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 231 K C 0.227 176.443 176.600 -0.639 0.000 1.052 231 K CA 0.578 56.594 56.287 -0.451 0.000 0.969 231 K CB 0.215 32.441 32.500 -0.458 0.000 0.761 231 K HN -0.053 nan 8.250 nan 0.000 0.459 232 F N 1.595 121.484 119.950 -0.102 0.000 2.449 232 F HA 0.304 4.831 4.527 -0.000 0.000 0.344 232 F C -2.541 173.217 175.800 -0.070 0.000 1.180 232 F CA -2.840 55.121 58.000 -0.063 0.000 1.209 232 F CB 0.853 39.820 39.000 -0.055 0.000 1.440 232 F HN -0.297 nan 8.300 nan 0.000 0.526 233 P HA 0.026 nan 4.420 nan 0.000 0.261 233 P C -1.936 175.391 177.300 0.045 0.000 1.183 233 P CA -0.652 62.459 63.100 0.017 0.000 0.761 233 P CB 0.607 32.320 31.700 0.021 0.000 0.785 234 P HA -0.205 nan 4.420 nan 0.000 0.215 234 P C 0.566 177.882 177.300 0.027 0.000 1.157 234 P CA 1.576 64.692 63.100 0.027 0.000 0.874 234 P CB -0.222 31.486 31.700 0.014 0.000 0.790 235 D N -2.798 117.618 120.400 0.026 0.000 2.323 235 D HA -0.016 4.624 4.640 -0.000 0.000 0.239 235 D C 0.181 176.499 176.300 0.030 0.000 1.129 235 D CA -0.136 53.879 54.000 0.026 0.000 0.865 235 D CB -1.393 39.423 40.800 0.027 0.000 0.913 235 D HN -0.021 nan 8.370 nan 0.000 0.517 236 N N -0.628 118.094 118.700 0.036 0.000 2.714 236 N HA -0.249 4.491 4.740 -0.000 0.000 0.250 236 N C -0.424 175.107 175.510 0.035 0.000 1.117 236 N CA 0.909 53.982 53.050 0.039 0.000 0.719 236 N CB -1.114 37.394 38.487 0.035 0.000 1.081 236 N HN 0.527 nan 8.380 nan 0.000 0.557 237 S N -1.258 114.465 115.700 0.038 0.000 2.626 237 S HA 0.612 5.082 4.470 -0.000 0.000 0.257 237 S C 0.705 175.330 174.600 0.041 0.000 1.288 237 S CA -0.361 57.864 58.200 0.041 0.000 0.980 237 S CB 1.076 64.311 63.200 0.058 0.000 0.975 237 S HN 0.496 nan 8.310 nan 0.000 0.577 238 A N 2.181 125.024 122.820 0.039 0.000 2.454 238 A HA 0.499 4.819 4.320 -0.000 0.000 0.260 238 A C -1.799 175.827 177.584 0.069 0.000 1.106 238 A CA -1.374 50.680 52.037 0.029 0.000 0.780 238 A CB -0.842 18.161 19.000 0.005 0.000 1.044 238 A HN 0.738 nan 8.150 nan 0.000 0.498 239 P HA 0.096 nan 4.420 nan 0.000 0.271 239 P C -0.779 176.631 177.300 0.184 0.000 1.218 239 P CA 0.067 63.212 63.100 0.075 0.000 0.780 239 P CB 0.316 31.979 31.700 -0.061 0.000 0.901 240 Y N 0.544 120.840 120.300 -0.007 0.000 2.457 240 Y HA 0.324 4.874 4.550 -0.000 0.000 0.341 240 Y C 1.766 177.743 175.900 0.127 0.000 1.240 240 Y CA 0.550 58.700 58.100 0.083 0.000 1.437 240 Y CB -0.137 38.430 38.460 0.178 0.000 1.328 240 Y HN 0.436 nan 8.280 nan 0.000 0.588 241 G N 0.236 109.131 108.800 0.159 0.000 2.476 241 G HA2 0.570 4.529 3.960 -0.000 0.000 0.286 241 G HA3 0.570 4.529 3.960 -0.000 0.000 0.286 241 G C -1.223 173.628 174.900 -0.082 0.000 1.177 241 G CA -0.396 44.726 45.100 0.037 0.000 0.870 241 G HN 0.802 nan 8.290 nan 0.000 0.528 242 A N 1.462 124.147 122.820 -0.225 0.000 2.330 242 A HA 0.889 5.209 4.320 -0.000 0.000 0.327 242 A C -0.153 177.274 177.584 -0.262 0.000 1.155 242 A CA -0.752 50.958 52.037 -0.545 0.000 0.803 242 A CB 1.280 19.925 19.000 -0.591 0.000 1.208 242 A HN 0.523 nan 8.150 nan 0.000 0.477 243 R N 0.777 121.146 120.500 -0.218 0.000 2.548 243 R HA 0.401 4.741 4.340 -0.000 0.000 0.280 243 R C -2.345 174.007 176.300 0.087 0.000 1.061 243 R CA -0.443 55.627 56.100 -0.049 0.000 0.915 243 R CB 1.631 31.914 30.300 -0.028 0.000 1.210 243 R HN 0.774 nan 8.270 nan 0.000 0.442 244 Y N 2.254 122.523 120.300 -0.051 0.000 2.325 244 Y HA 0.169 4.719 4.550 -0.000 0.000 0.336 244 Y C 0.311 176.215 175.900 0.006 0.000 1.130 244 Y CA -0.460 57.637 58.100 -0.005 0.000 1.264 244 Y CB 0.974 39.416 38.460 -0.030 0.000 1.128 244 Y HN 0.322 nan 8.280 nan 0.000 0.469 245 V N 3.438 123.140 119.914 -0.353 0.000 2.488 245 V HA 0.062 4.182 4.120 -0.000 0.000 0.246 245 V C 1.757 177.601 176.094 -0.416 0.000 1.046 245 V CA 2.067 64.197 62.300 -0.283 0.000 1.053 245 V CB -0.683 31.028 31.823 -0.187 0.000 0.679 245 V HN 1.217 nan 8.190 nan 0.000 0.458 246 G N -0.141 108.179 108.800 -0.801 0.000 2.179 246 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 246 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 246 G C 0.424 175.199 174.900 -0.208 0.000 0.990 246 G CA 0.280 45.047 45.100 -0.556 0.000 0.646 246 G HN 0.662 nan 8.290 nan 0.000 0.517 247 S N 0.147 115.724 115.700 -0.205 0.000 2.530 247 S HA 0.618 5.088 4.470 -0.000 0.000 0.322 247 S C 1.403 175.911 174.600 -0.153 0.000 1.085 247 S CA 0.417 58.554 58.200 -0.104 0.000 1.096 247 S CB 0.953 64.104 63.200 -0.081 0.000 0.988 247 S HN 0.476 nan 8.310 nan 0.000 0.466 248 M N 5.437 124.976 119.600 -0.101 0.000 2.108 248 M HA -0.088 4.392 4.480 -0.000 0.000 0.261 248 M C 1.158 177.237 176.300 -0.368 0.000 1.066 248 M CA 2.197 57.363 55.300 -0.223 0.000 1.107 248 M CB -0.340 32.208 32.600 -0.087 0.000 1.356 248 M HN 0.628 nan 8.290 nan 0.000 0.406 249 V N 0.938 120.675 119.914 -0.295 0.000 2.407 249 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 249 V C 2.714 178.583 176.094 -0.376 0.000 1.055 249 V CA 1.924 63.960 62.300 -0.441 0.000 1.049 249 V CB -1.544 30.080 31.823 -0.332 0.000 0.662 249 V HN 0.676 nan 8.190 nan 0.000 0.455 250 A N -0.275 122.405 122.820 -0.234 0.000 1.873 250 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 250 A C 2.061 179.545 177.584 -0.167 0.000 1.186 250 A CA 1.808 53.758 52.037 -0.145 0.000 0.616 250 A CB -0.569 18.369 19.000 -0.102 0.000 0.823 250 A HN 0.526 nan 8.150 nan 0.000 0.442 251 D N -0.224 120.012 120.400 -0.274 0.000 2.117 251 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 251 D C 2.092 178.165 176.300 -0.378 0.000 0.987 251 D CA 1.456 55.273 54.000 -0.304 0.000 0.829 251 D CB -0.284 40.276 40.800 -0.400 0.000 0.961 251 D HN 0.211 nan 8.370 nan 0.000 0.460 252 V N 0.653 120.244 119.914 -0.539 0.000 2.358 252 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 252 V C 2.317 178.292 176.094 -0.199 0.000 1.047 252 V CA 1.550 63.599 62.300 -0.418 0.000 1.035 252 V CB -0.512 31.029 31.823 -0.470 0.000 0.658 252 V HN 0.202 nan 8.190 nan 0.000 0.452 253 H N 0.472 119.370 119.070 -0.287 0.000 2.353 253 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 253 H C 2.454 177.736 175.328 -0.075 0.000 1.090 253 H CA 2.058 58.038 56.048 -0.113 0.000 1.327 253 H CB -0.102 29.613 29.762 -0.078 0.000 1.383 253 H HN 0.173 nan 8.280 nan 0.000 0.508 254 R N -0.380 120.060 120.500 -0.100 0.000 2.081 254 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 254 R C 1.769 178.038 176.300 -0.052 0.000 1.131 254 R CA 1.810 57.873 56.100 -0.061 0.000 0.960 254 R CB -0.390 29.943 30.300 0.055 0.000 0.856 254 R HN 0.370 nan 8.270 nan 0.000 0.436 255 T N 2.016 116.544 114.554 -0.042 0.000 2.684 255 T HA -0.172 4.177 4.350 -0.000 0.000 0.267 255 T C 1.727 176.402 174.700 -0.041 0.000 1.036 255 T CA 1.396 63.500 62.100 0.007 0.000 1.148 255 T CB -0.257 68.630 68.868 0.032 0.000 0.863 255 T HN 0.183 nan 8.240 nan 0.000 0.436 256 L N 1.149 122.308 121.223 -0.107 0.000 2.017 256 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 256 L C 2.389 179.133 176.870 -0.210 0.000 1.073 256 L CA 1.558 56.323 54.840 -0.126 0.000 0.745 256 L CB -0.656 41.343 42.059 -0.101 0.000 0.894 256 L HN 0.071 nan 8.230 nan 0.000 0.432 257 V N -1.285 118.406 119.914 -0.372 0.000 2.323 257 V HA -0.245 3.875 4.120 -0.000 0.000 0.244 257 V C 1.995 177.813 176.094 -0.460 0.000 1.041 257 V CA 1.716 63.720 62.300 -0.494 0.000 1.025 257 V CB -0.666 30.708 31.823 -0.749 0.000 0.656 257 V HN 0.449 nan 8.190 nan 0.000 0.451 258 Y N 0.107 120.344 120.300 -0.104 0.000 2.458 258 Y HA 0.521 5.071 4.550 -0.000 0.000 0.254 258 Y C 1.382 177.251 175.900 -0.052 0.000 1.120 258 Y CA 0.174 58.231 58.100 -0.071 0.000 1.282 258 Y CB -0.048 38.373 38.460 -0.065 0.000 1.109 258 Y HN 0.344 nan 8.280 nan 0.000 0.526 259 G N -0.485 108.358 108.800 0.072 0.000 2.757 259 G HA2 0.342 4.301 3.960 -0.000 0.000 0.638 259 G HA3 0.342 4.301 3.960 -0.000 0.000 0.638 259 G C 0.126 175.085 174.900 0.099 0.000 1.344 259 G CA -0.429 44.709 45.100 0.064 0.000 0.855 259 G HN 1.118 nan 8.290 nan 0.000 0.537 260 G N -1.269 107.605 108.800 0.123 0.000 2.337 260 G HA2 0.438 4.397 3.960 -0.000 0.000 0.197 260 G HA3 0.438 4.397 3.960 -0.000 0.000 0.197 260 G C -0.569 174.466 174.900 0.225 0.000 1.238 260 G CA 0.147 45.366 45.100 0.198 0.000 1.119 260 G HN 2.222 nan 8.290 nan 0.000 0.514 261 I N -0.546 120.190 120.570 0.277 0.000 2.686 261 I HA 0.771 4.941 4.170 -0.000 0.000 0.295 261 I C -1.546 174.736 176.117 0.275 0.000 1.114 261 I CA -1.272 60.175 61.300 0.245 0.000 1.038 261 I CB 1.899 40.053 38.000 0.257 0.000 1.238 261 I HN 0.779 nan 8.210 nan 0.000 0.420 262 F N 7.862 127.847 119.950 0.058 0.000 2.507 262 F HA 0.761 5.288 4.527 -0.000 0.000 0.325 262 F C -1.945 173.851 175.800 -0.007 0.000 1.116 262 F CA -0.649 57.382 58.000 0.053 0.000 0.930 262 F CB 1.420 40.452 39.000 0.053 0.000 1.146 262 F HN 0.177 nan 8.300 nan 0.000 0.447 263 L N 6.701 127.403 121.223 -0.869 0.000 2.401 263 L HA 0.448 4.788 4.340 -0.000 0.000 0.266 263 L C -1.576 174.821 176.870 -0.788 0.000 0.991 263 L CA -0.770 53.626 54.840 -0.740 0.000 0.818 263 L CB 1.941 43.702 42.059 -0.498 0.000 1.321 263 L HN 0.588 nan 8.230 nan 0.000 0.413 264 Y N 3.647 123.635 120.300 -0.520 0.000 2.529 264 Y HA 0.387 4.937 4.550 -0.000 0.000 0.319 264 Y C -2.649 173.180 175.900 -0.118 0.000 1.063 264 Y CA -2.303 55.650 58.100 -0.246 0.000 1.178 264 Y CB 0.833 39.215 38.460 -0.131 0.000 1.123 264 Y HN 0.385 nan 8.280 nan 0.000 0.625 265 P HA 0.372 nan 4.420 nan 0.000 0.276 265 P C -0.406 177.020 177.300 0.209 0.000 1.261 265 P CA -0.240 62.914 63.100 0.091 0.000 0.800 265 P CB 1.485 33.196 31.700 0.018 0.000 1.066 266 A N 1.163 124.086 122.820 0.172 0.000 2.322 266 A HA 0.447 4.767 4.320 -0.000 0.000 0.269 266 A C 0.523 178.223 177.584 0.193 0.000 1.094 266 A CA -0.390 51.750 52.037 0.170 0.000 0.807 266 A CB -0.342 18.738 19.000 0.134 0.000 1.047 266 A HN 0.821 nan 8.150 nan 0.000 0.487 267 N N -0.111 118.688 118.700 0.165 0.000 3.600 267 N HA 0.295 5.035 4.740 -0.000 0.000 0.348 267 N C 0.767 176.330 175.510 0.089 0.000 1.649 267 N CA -0.568 52.574 53.050 0.153 0.000 0.710 267 N CB 0.678 39.266 38.487 0.167 0.000 2.380 267 N HN 0.468 nan 8.380 nan 0.000 0.631 268 K N 0.372 120.806 120.400 0.057 0.000 1.985 268 K HA -0.060 4.260 4.320 -0.000 0.000 0.210 268 K C 1.335 177.942 176.600 0.011 0.000 1.047 268 K CA 1.368 57.671 56.287 0.027 0.000 0.932 268 K CB -0.012 32.490 32.500 0.004 0.000 0.716 268 K HN 0.332 nan 8.250 nan 0.000 0.439 269 K N 0.192 120.584 120.400 -0.013 0.000 2.228 269 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 269 K C 0.430 177.031 176.600 0.003 0.000 1.051 269 K CA 0.522 56.795 56.287 -0.023 0.000 0.960 269 K CB 0.404 32.861 32.500 -0.072 0.000 0.743 269 K HN -0.043 nan 8.250 nan 0.000 0.458 270 S N 2.483 118.201 115.700 0.031 0.000 2.252 270 S HA 0.185 4.655 4.470 -0.000 0.000 0.187 270 S C -1.955 172.688 174.600 0.072 0.000 1.587 270 S CA -1.044 57.189 58.200 0.054 0.000 1.215 270 S CB 1.750 64.999 63.200 0.082 0.000 1.085 270 S HN -0.011 nan 8.310 nan 0.000 0.466 271 P HA -0.088 nan 4.420 nan 0.000 0.219 271 P C 0.366 177.706 177.300 0.066 0.000 1.146 271 P CA 1.137 64.276 63.100 0.064 0.000 0.808 271 P CB 0.202 31.931 31.700 0.049 0.000 0.779 272 N N -0.604 118.128 118.700 0.052 0.000 2.234 272 N HA 0.194 4.934 4.740 -0.000 0.000 0.227 272 N C 1.022 176.554 175.510 0.036 0.000 1.151 272 N CA 0.770 53.845 53.050 0.041 0.000 0.865 272 N CB 0.982 39.484 38.487 0.025 0.000 1.066 272 N HN 0.168 nan 8.380 nan 0.000 0.515 273 G N 1.572 110.411 108.800 0.064 0.000 2.725 273 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 273 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 273 G C 0.262 175.174 174.900 0.019 0.000 1.357 273 G CA 0.218 45.362 45.100 0.072 0.000 0.866 273 G HN 0.317 nan 8.290 nan 0.000 0.548 274 K N -1.197 119.152 120.400 -0.085 0.000 2.403 274 K HA 0.389 4.709 4.320 -0.000 0.000 0.199 274 K C 1.268 177.708 176.600 -0.267 0.000 1.199 274 K CA -0.198 55.987 56.287 -0.169 0.000 0.924 274 K CB 0.030 32.425 32.500 -0.175 0.000 1.137 274 K HN 0.493 nan 8.250 nan 0.000 0.510 275 L N 2.847 123.831 121.223 -0.398 0.000 2.467 275 L HA 0.168 4.508 4.340 -0.000 0.000 0.270 275 L C 0.090 176.843 176.870 -0.194 0.000 1.205 275 L CA -0.466 54.204 54.840 -0.282 0.000 0.828 275 L CB 0.407 42.327 42.059 -0.233 0.000 1.101 275 L HN 0.080 nan 8.230 nan 0.000 0.479 276 R N 1.033 121.392 120.500 -0.236 0.000 2.340 276 R HA 0.127 4.466 4.340 -0.000 0.000 0.300 276 R C 0.638 176.728 176.300 -0.350 0.000 1.069 276 R CA -0.424 55.462 56.100 -0.356 0.000 0.984 276 R CB 0.770 30.630 30.300 -0.735 0.000 1.003 276 R HN 0.451 nan 8.270 nan 0.000 0.459 277 L N 3.539 124.613 121.223 -0.248 0.000 2.027 277 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 277 L C 1.255 178.038 176.870 -0.146 0.000 1.074 277 L CA 1.801 56.550 54.840 -0.150 0.000 0.745 277 L CB -0.298 41.712 42.059 -0.081 0.000 0.898 277 L HN 0.590 nan 8.230 nan 0.000 0.433 278 L N -0.560 120.549 121.223 -0.190 0.000 2.056 278 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 278 L C 2.128 179.040 176.870 0.071 0.000 1.078 278 L CA 1.946 56.774 54.840 -0.020 0.000 0.749 278 L CB -1.479 40.629 42.059 0.082 0.000 0.901 278 L HN 0.621 nan 8.230 nan 0.000 0.433 279 Y N -3.387 116.939 120.300 0.044 0.000 2.612 279 Y HA 0.426 4.976 4.550 -0.000 0.000 0.250 279 Y C 1.501 177.434 175.900 0.055 0.000 1.175 279 Y CA -0.619 57.517 58.100 0.060 0.000 1.205 279 Y CB -0.291 38.188 38.460 0.033 0.000 1.201 279 Y HN 0.100 nan 8.280 nan 0.000 0.532 280 E N -0.488 119.645 120.200 -0.112 0.000 3.100 280 E HA 0.067 4.417 4.350 -0.000 0.000 0.191 280 E C 1.366 177.950 176.600 -0.027 0.000 1.097 280 E CA 0.735 57.107 56.400 -0.047 0.000 1.339 280 E CB -0.266 29.373 29.700 -0.101 0.000 1.330 280 E HN 0.314 nan 8.360 nan 0.000 0.511 281 C N 1.602 120.869 119.300 -0.054 0.000 2.473 281 C HA -0.039 4.421 4.460 -0.000 0.000 0.279 281 C C 2.471 177.477 174.990 0.026 0.000 1.250 281 C CA 0.998 60.013 59.018 -0.005 0.000 1.713 281 C CB -1.268 26.457 27.740 -0.024 0.000 2.066 281 C HN 0.461 nan 8.230 nan 0.000 0.474 282 N N 1.136 119.853 118.700 0.028 0.000 2.043 282 N HA -0.130 4.609 4.740 -0.000 0.000 0.193 282 N C -1.035 174.517 175.510 0.070 0.000 1.037 282 N CA 1.537 54.629 53.050 0.069 0.000 0.851 282 N CB -0.807 37.743 38.487 0.105 0.000 1.027 282 N HN 0.433 nan 8.380 nan 0.000 0.422 283 P HA -0.128 nan 4.420 nan 0.000 0.215 283 P C 1.133 178.472 177.300 0.065 0.000 1.153 283 P CA 1.221 64.322 63.100 0.000 0.000 0.853 283 P CB 0.106 31.782 31.700 -0.040 0.000 0.788 284 M N -1.218 118.419 119.600 0.061 0.000 2.254 284 M HA 0.000 4.480 4.480 -0.000 0.000 0.265 284 M C 2.075 178.427 176.300 0.085 0.000 1.066 284 M CA 1.442 56.785 55.300 0.072 0.000 1.123 284 M CB -1.936 30.673 32.600 0.016 0.000 1.388 284 M HN -0.109 nan 8.290 nan 0.000 0.425 285 A N -0.987 121.887 122.820 0.090 0.000 1.930 285 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 285 A C 2.153 179.799 177.584 0.105 0.000 1.175 285 A CA 1.127 53.215 52.037 0.086 0.000 0.627 285 A CB -1.008 18.041 19.000 0.082 0.000 0.815 285 A HN 0.475 nan 8.150 nan 0.000 0.443 286 Y N 0.429 120.728 120.300 -0.001 0.000 2.200 286 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 286 Y C 2.321 178.211 175.900 -0.016 0.000 1.137 286 Y CA 1.882 59.974 58.100 -0.013 0.000 1.163 286 Y CB -0.200 38.236 38.460 -0.041 0.000 0.988 286 Y HN 0.066 nan 8.280 nan 0.000 0.518 287 V N 0.063 120.032 119.914 0.093 0.000 2.427 287 V HA -0.332 3.787 4.120 -0.000 0.000 0.248 287 V C 2.374 178.443 176.094 -0.041 0.000 1.051 287 V CA 1.826 64.129 62.300 0.005 0.000 1.048 287 V CB -0.572 31.304 31.823 0.088 0.000 0.666 287 V HN 0.428 nan 8.190 nan 0.000 0.456 288 M N -0.546 119.051 119.600 -0.004 0.000 2.086 288 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 288 M C 2.219 178.488 176.300 -0.051 0.000 1.067 288 M CA 1.684 56.978 55.300 -0.011 0.000 1.116 288 M CB -1.130 31.482 32.600 0.019 0.000 1.348 288 M HN 0.433 nan 8.290 nan 0.000 0.407 289 E N -0.201 119.953 120.200 -0.077 0.000 2.110 289 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 289 E C 1.921 178.431 176.600 -0.150 0.000 0.988 289 E CA 0.794 57.135 56.400 -0.099 0.000 0.804 289 E CB -0.057 29.586 29.700 -0.095 0.000 0.745 289 E HN 0.304 nan 8.360 nan 0.000 0.458 290 K N 0.258 120.508 120.400 -0.249 0.000 2.283 290 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 290 K C 1.554 178.073 176.600 -0.135 0.000 1.048 290 K CA 0.723 56.864 56.287 -0.243 0.000 0.948 290 K CB 0.001 32.287 32.500 -0.357 0.000 0.742 290 K HN 0.056 nan 8.250 nan 0.000 0.458 291 A N -0.193 122.564 122.820 -0.105 0.000 2.345 291 A HA 0.363 4.683 4.320 -0.000 0.000 0.225 291 A C 1.162 178.715 177.584 -0.052 0.000 1.243 291 A CA 0.693 52.687 52.037 -0.071 0.000 0.875 291 A CB -0.059 18.906 19.000 -0.059 0.000 0.929 291 A HN 0.301 nan 8.150 nan 0.000 0.502 292 G N -1.774 106.995 108.800 -0.052 0.000 2.132 292 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.234 292 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.234 292 G C 0.659 175.548 174.900 -0.018 0.000 0.989 292 G CA 0.345 45.426 45.100 -0.033 0.000 0.676 292 G HN 1.317 nan 8.290 nan 0.000 0.522 293 G N -1.252 107.537 108.800 -0.019 0.000 2.642 293 G HA2 0.817 4.777 3.960 -0.000 0.000 0.291 293 G HA3 0.817 4.777 3.960 -0.000 0.000 0.291 293 G C -0.201 174.699 174.900 0.001 0.000 1.345 293 G CA -0.823 44.277 45.100 -0.000 0.000 1.043 293 G HN 0.399 nan 8.290 nan 0.000 0.528 294 M N -0.763 118.845 119.600 0.014 0.000 2.619 294 M HA 0.633 5.113 4.480 -0.000 0.000 0.297 294 M C -0.874 175.435 176.300 0.015 0.000 1.229 294 M CA -0.806 54.501 55.300 0.012 0.000 0.860 294 M CB 2.928 35.536 32.600 0.014 0.000 1.741 294 M HN 0.644 nan 8.290 nan 0.000 0.462 295 A N 1.326 124.152 122.820 0.011 0.000 2.547 295 A HA 0.663 4.983 4.320 -0.000 0.000 0.279 295 A C -0.932 176.649 177.584 -0.006 0.000 1.088 295 A CA -0.533 51.510 52.037 0.011 0.000 0.796 295 A CB 1.442 20.462 19.000 0.033 0.000 1.308 295 A HN 0.717 nan 8.150 nan 0.000 0.415 296 T N 0.153 114.685 114.554 -0.036 0.000 2.924 296 T HA 0.601 4.951 4.350 -0.000 0.000 0.291 296 T C 1.186 175.836 174.700 -0.082 0.000 1.045 296 T CA 0.474 62.542 62.100 -0.052 0.000 1.015 296 T CB 1.473 70.307 68.868 -0.055 0.000 1.103 296 T HN 1.167 nan 8.240 nan 0.000 0.496 297 T N -0.520 113.985 114.554 -0.083 0.000 3.060 297 T HA 0.440 4.790 4.350 -0.000 0.000 0.249 297 T C 1.545 176.146 174.700 -0.164 0.000 1.079 297 T CA 0.962 63.010 62.100 -0.086 0.000 1.013 297 T CB -0.008 68.832 68.868 -0.046 0.000 0.975 297 T HN 1.389 nan 8.240 nan 0.000 0.518 298 G N 1.869 110.515 108.800 -0.256 0.000 2.424 298 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.207 298 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.207 298 G C 0.838 175.376 174.900 -0.602 0.000 1.061 298 G CA 0.434 45.131 45.100 -0.672 0.000 0.657 298 G HN 0.595 nan 8.290 nan 0.000 0.508 299 K N 1.638 121.892 120.400 -0.243 0.000 2.276 299 K HA 0.252 4.572 4.320 -0.000 0.000 0.198 299 K C 0.772 177.355 176.600 -0.029 0.000 1.052 299 K CA 1.460 57.716 56.287 -0.051 0.000 0.984 299 K CB 0.163 32.680 32.500 0.029 0.000 0.836 299 K HN 0.698 nan 8.250 nan 0.000 0.490 300 E N -1.051 119.124 120.200 -0.042 0.000 2.447 300 E HA 0.423 4.773 4.350 -0.000 0.000 0.279 300 E C -1.654 174.936 176.600 -0.018 0.000 1.053 300 E CA -1.113 55.277 56.400 -0.016 0.000 0.840 300 E CB 0.832 30.533 29.700 0.002 0.000 1.409 300 E HN 0.054 nan 8.360 nan 0.000 0.461 301 A N 1.104 123.924 122.820 -0.001 0.000 2.488 301 A HA 0.258 4.578 4.320 -0.000 0.000 0.249 301 A C 1.182 178.775 177.584 0.015 0.000 1.083 301 A CA -0.306 51.735 52.037 0.007 0.000 0.768 301 A CB 0.404 19.416 19.000 0.019 0.000 1.017 301 A HN 0.508 nan 8.150 nan 0.000 0.496 302 V N 3.011 122.934 119.914 0.015 0.000 2.317 302 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 302 V C 2.309 178.430 176.094 0.045 0.000 1.065 302 V CA 2.186 64.500 62.300 0.024 0.000 1.049 302 V CB -0.809 31.031 31.823 0.028 0.000 0.651 302 V HN 0.837 nan 8.190 nan 0.000 0.450 303 L N -0.202 121.060 121.223 0.064 0.000 2.265 303 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 303 L C 1.807 178.724 176.870 0.078 0.000 1.117 303 L CA 1.708 56.604 54.840 0.093 0.000 0.782 303 L CB -0.892 41.237 42.059 0.117 0.000 0.914 303 L HN 0.378 nan 8.230 nan 0.000 0.441 304 D N -1.527 118.905 120.400 0.053 0.000 2.350 304 D HA 0.070 4.710 4.640 -0.000 0.000 0.213 304 D C 0.510 176.828 176.300 0.030 0.000 1.031 304 D CA 0.137 54.163 54.000 0.043 0.000 0.861 304 D CB 0.515 41.336 40.800 0.034 0.000 0.926 304 D HN 0.014 nan 8.370 nan 0.000 0.520 305 V N 2.041 121.971 119.914 0.027 0.000 2.529 305 V HA 0.018 4.137 4.120 -0.000 0.000 0.292 305 V C 0.695 176.796 176.094 0.010 0.000 1.028 305 V CA -0.065 62.245 62.300 0.016 0.000 1.074 305 V CB 0.928 32.758 31.823 0.011 0.000 0.958 305 V HN -0.044 nan 8.190 nan 0.000 0.481 306 I N 8.672 129.244 120.570 0.003 0.000 2.291 306 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 306 I C -1.670 174.438 176.117 -0.014 0.000 1.050 306 I CA -1.505 59.790 61.300 -0.008 0.000 1.245 306 I CB 1.212 39.209 38.000 -0.006 0.000 1.405 306 I HN 0.520 nan 8.210 nan 0.000 0.478 307 P HA 0.134 nan 4.420 nan 0.000 0.274 307 P C 0.271 177.555 177.300 -0.026 0.000 1.231 307 P CA -0.189 62.894 63.100 -0.028 0.000 0.790 307 P CB 1.201 32.876 31.700 -0.042 0.000 0.951 308 T N -3.540 111.005 114.554 -0.016 0.000 3.004 308 T HA 0.170 4.520 4.350 -0.000 0.000 0.266 308 T C 0.019 174.717 174.700 -0.002 0.000 0.986 308 T CA -0.047 62.048 62.100 -0.009 0.000 0.902 308 T CB 0.094 68.962 68.868 0.000 0.000 1.118 308 T HN 0.385 nan 8.240 nan 0.000 0.522 309 D N 1.086 121.484 120.400 -0.004 0.000 2.936 309 D HA 0.289 4.929 4.640 -0.000 0.000 0.238 309 D C 1.233 177.519 176.300 -0.023 0.000 1.248 309 D CA -0.856 53.149 54.000 0.008 0.000 0.903 309 D CB 1.813 42.633 40.800 0.034 0.000 1.544 309 D HN 0.273 nan 8.370 nan 0.000 0.543 310 I N 0.983 121.510 120.570 -0.071 0.000 2.657 310 I HA -0.122 4.048 4.170 -0.000 0.000 0.261 310 I C 0.402 176.365 176.117 -0.256 0.000 1.212 310 I CA 1.161 62.349 61.300 -0.186 0.000 1.453 310 I CB -0.316 37.511 38.000 -0.289 0.000 1.092 310 I HN 0.264 nan 8.210 nan 0.000 0.452 311 H N 1.101 120.224 119.070 0.089 0.000 2.528 311 H HA 0.224 4.780 4.556 0.000 0.000 0.282 311 H C 0.324 175.656 175.328 0.007 0.000 1.097 311 H CA -0.528 55.578 56.048 0.098 0.000 1.121 311 H CB 0.169 29.992 29.762 0.102 0.000 1.590 311 H HN 0.513 nan 8.280 nan 0.000 0.553 312 Q N 1.181 121.011 119.800 0.050 0.000 2.392 312 Q HA 0.175 4.515 4.340 -0.000 0.000 0.262 312 Q C -0.320 175.663 176.000 -0.030 0.000 1.003 312 Q CA -0.313 55.500 55.803 0.016 0.000 0.888 312 Q CB 1.323 30.063 28.738 0.003 0.000 1.260 312 Q HN 0.333 nan 8.270 nan 0.000 0.435 313 R N 0.782 121.268 120.500 -0.024 0.000 2.546 313 R HA 0.746 5.086 4.340 -0.000 0.000 0.266 313 R C -0.893 175.382 176.300 -0.042 0.000 1.086 313 R CA -0.195 55.875 56.100 -0.051 0.000 1.160 313 R CB 1.335 31.614 30.300 -0.035 0.000 1.138 313 R HN 0.794 nan 8.270 nan 0.000 0.567 314 A N 1.718 124.507 122.820 -0.051 0.000 2.540 314 A HA 0.455 4.775 4.320 -0.000 0.000 0.297 314 A C -2.681 174.891 177.584 -0.020 0.000 1.056 314 A CA -1.579 50.441 52.037 -0.029 0.000 0.700 314 A CB 1.609 20.589 19.000 -0.033 0.000 1.280 314 A HN 0.465 nan 8.150 nan 0.000 0.398 315 P HA 0.425 nan 4.420 nan 0.000 0.274 315 P C -0.625 176.670 177.300 -0.009 0.000 1.231 315 P CA -0.126 62.986 63.100 0.020 0.000 0.790 315 P CB 1.712 33.433 31.700 0.035 0.000 0.951 316 V N 3.428 123.334 119.914 -0.015 0.000 2.817 316 V HA 0.503 4.623 4.120 -0.000 0.000 0.303 316 V C -1.525 174.490 176.094 -0.132 0.000 1.151 316 V CA -0.707 61.571 62.300 -0.037 0.000 0.929 316 V CB 1.836 33.686 31.823 0.044 0.000 1.030 316 V HN 0.256 nan 8.190 nan 0.000 0.427 317 I N 7.831 128.290 120.570 -0.184 0.000 2.468 317 I HA 0.700 4.869 4.170 -0.000 0.000 0.285 317 I C -0.611 175.425 176.117 -0.136 0.000 1.039 317 I CA -0.192 60.919 61.300 -0.316 0.000 1.074 317 I CB 1.655 39.244 38.000 -0.686 0.000 1.228 317 I HN 0.686 nan 8.210 nan 0.000 0.436 318 L N 4.006 125.220 121.223 -0.015 0.000 2.341 318 L HA 1.187 5.527 4.340 -0.000 0.000 0.254 318 L C 0.129 177.058 176.870 0.097 0.000 1.040 318 L CA -0.428 54.446 54.840 0.057 0.000 0.837 318 L CB 1.544 43.669 42.059 0.110 0.000 1.425 318 L HN 0.772 nan 8.230 nan 0.000 0.414 319 G N -0.813 108.035 108.800 0.080 0.000 2.250 319 G HA2 0.132 4.092 3.960 -0.000 0.000 0.252 319 G HA3 0.132 4.092 3.960 -0.000 0.000 0.252 319 G C -1.075 173.868 174.900 0.070 0.000 1.325 319 G CA -0.422 44.732 45.100 0.090 0.000 1.091 319 G HN 0.879 nan 8.290 nan 0.000 0.476 320 S N 2.575 118.327 115.700 0.087 0.000 2.558 320 S HA 0.299 4.769 4.470 -0.000 0.000 0.293 320 S C -1.095 173.550 174.600 0.075 0.000 1.292 320 S CA 0.345 58.591 58.200 0.077 0.000 1.063 320 S CB 1.400 64.659 63.200 0.099 0.000 0.831 320 S HN 0.463 nan 8.310 nan 0.000 0.499 321 P HA -0.146 nan 4.420 nan 0.000 0.213 321 P C 0.823 178.162 177.300 0.064 0.000 1.170 321 P CA 1.122 64.251 63.100 0.048 0.000 0.902 321 P CB 0.055 31.775 31.700 0.034 0.000 0.789 322 D N -0.958 119.487 120.400 0.076 0.000 2.158 322 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 322 D C 1.604 177.980 176.300 0.125 0.000 0.995 322 D CA 1.106 55.161 54.000 0.092 0.000 0.846 322 D CB -0.758 40.100 40.800 0.097 0.000 0.941 322 D HN 0.225 nan 8.370 nan 0.000 0.456 323 D N -0.419 120.074 120.400 0.155 0.000 2.149 323 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 323 D C 2.230 178.610 176.300 0.134 0.000 0.972 323 D CA 0.430 54.556 54.000 0.210 0.000 0.835 323 D CB 0.114 41.079 40.800 0.275 0.000 0.966 323 D HN 0.116 nan 8.370 nan 0.000 0.476 324 V N 1.561 121.522 119.914 0.079 0.000 2.379 324 V HA -0.175 3.944 4.120 -0.000 0.000 0.245 324 V C 2.527 178.652 176.094 0.051 0.000 1.044 324 V CA 0.811 63.130 62.300 0.031 0.000 1.036 324 V CB -0.285 31.549 31.823 0.019 0.000 0.664 324 V HN 0.155 nan 8.190 nan 0.000 0.453 325 L N 0.211 121.465 121.223 0.052 0.000 2.042 325 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 325 L C 2.503 179.395 176.870 0.036 0.000 1.076 325 L CA 2.045 56.910 54.840 0.042 0.000 0.749 325 L CB -1.350 40.736 42.059 0.043 0.000 0.893 325 L HN 0.504 nan 8.230 nan 0.000 0.432 326 E N -1.110 119.129 120.200 0.065 0.000 2.110 326 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 326 E C 2.254 178.851 176.600 -0.005 0.000 0.988 326 E CA 1.042 57.491 56.400 0.083 0.000 0.804 326 E CB -0.148 29.666 29.700 0.190 0.000 0.745 326 E HN 0.361 nan 8.360 nan 0.000 0.458 327 F N 1.138 120.894 119.950 -0.324 0.000 2.102 327 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 327 F C 1.883 177.543 175.800 -0.233 0.000 1.105 327 F CA 1.265 58.888 58.000 -0.628 0.000 1.239 327 F CB -0.234 38.240 39.000 -0.877 0.000 0.991 327 F HN -0.021 nan 8.300 nan 0.000 0.474 328 L N 0.189 121.324 121.223 -0.146 0.000 2.127 328 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 328 L C 2.542 179.347 176.870 -0.108 0.000 1.089 328 L CA 1.413 56.178 54.840 -0.125 0.000 0.757 328 L CB -0.659 41.396 42.059 -0.006 0.000 0.899 328 L HN 0.156 nan 8.230 nan 0.000 0.434 329 K N -0.363 119.983 120.400 -0.090 0.000 2.026 329 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 329 K C 2.032 178.592 176.600 -0.068 0.000 1.048 329 K CA 1.328 57.588 56.287 -0.045 0.000 0.929 329 K CB -0.088 32.405 32.500 -0.012 0.000 0.713 329 K HN 0.106 nan 8.250 nan 0.000 0.439 330 V N 0.496 120.328 119.914 -0.137 0.000 2.343 330 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 330 V C 2.015 178.007 176.094 -0.170 0.000 1.051 330 V CA 1.674 63.901 62.300 -0.122 0.000 1.036 330 V CB -0.577 31.146 31.823 -0.168 0.000 0.654 330 V HN 0.310 nan 8.190 nan 0.000 0.451 331 Y N 1.328 121.310 120.300 -0.531 0.000 2.165 331 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 331 Y C 2.531 178.337 175.900 -0.156 0.000 1.155 331 Y CA 2.242 60.072 58.100 -0.449 0.000 1.164 331 Y CB -0.105 38.010 38.460 -0.574 0.000 0.978 331 Y HN 0.348 nan 8.280 nan 0.000 0.513 332 E N -0.112 120.100 120.200 0.019 0.000 2.150 332 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 332 E C 2.094 178.669 176.600 -0.042 0.000 0.985 332 E CA 1.134 57.540 56.400 0.011 0.000 0.814 332 E CB -0.127 29.596 29.700 0.037 0.000 0.752 332 E HN 0.366 nan 8.360 nan 0.000 0.466 333 K N 0.119 120.508 120.400 -0.017 0.000 2.211 333 K HA -0.144 4.175 4.320 -0.000 0.000 0.203 333 K C 0.972 177.493 176.600 -0.131 0.000 1.050 333 K CA 1.131 57.391 56.287 -0.045 0.000 0.945 333 K CB 0.069 32.564 32.500 -0.009 0.000 0.732 333 K HN 0.191 nan 8.250 nan 0.000 0.451 334 H N -0.800 118.144 119.070 -0.210 0.000 2.529 334 H HA 0.238 4.794 4.556 -0.000 0.000 0.277 334 H C 0.011 175.182 175.328 -0.263 0.000 1.004 334 H CA -0.175 55.738 56.048 -0.225 0.000 1.167 334 H CB 0.664 30.271 29.762 -0.258 0.000 1.445 334 H HN -0.039 nan 8.280 nan 0.000 0.554 335 S N 0.000 115.601 115.700 -0.165 0.000 2.498 335 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 335 S CA 0.000 58.104 58.200 -0.160 0.000 1.107 335 S CB 0.000 63.108 63.200 -0.153 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517