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 3hu3_1_A DATA FIRST_RESID 17 DATA SEQUENCE LKQKNRPNRL IVDEAINEDN SVVSLSQPKM DELQLFRGDT VLLKGKKRRE DATA SEQUENCE AVCIVLSDDT CSDEKIRMNR VVRNNLRVRL GDVISIQPCP DVKYGKRIHV DATA SEQUENCE LPIDDTVEGI TGNLFEVYLK PYFLEAYRPI RKGDIFLVHG GMRAVEFKVV DATA SEQUENCE ETDPSPYCIV APDTVIHCEG EPIKREDEEE SLNEVGYDDI GGCRKQLAQI DATA SEQUENCE KEMVELPLRH PALFKAIGVK PPRGILLYGP PGTGKTLIAR AVANETGAFF DATA SEQUENCE FLINGPEIMS KLAGESESNL RKAFEEAEKN APAIIFIDEL DAIAPKREKT DATA SEQUENCE HGEVERRIVS QLLTLMDGLK QRAHVIVMAA TNRPNSIDPA LRRFGRFDRE DATA SEQUENCE VDIGIPDATG RLEILQIHTK NMKLADDVDL EQVANETHGH VGADLAALCS DATA SEQUENCE EAALQAIRKK MDLIDLEDET IDAEVMNSLA VTMDDFRWAL SQSNPSALRE DATA SEQUENCE TVV 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.872 176.870 0.003 0.000 1.165 17 L CA 0.000 54.847 54.840 0.011 0.000 0.813 17 L CB 0.000 42.071 42.059 0.019 0.000 0.961 18 K N 0.241 120.645 120.400 0.006 0.000 2.354 18 K HA 0.730 5.048 4.320 -0.003 0.000 0.238 18 K C -0.651 175.957 176.600 0.014 0.000 1.068 18 K CA -1.014 55.276 56.287 0.006 0.000 0.925 18 K CB 1.616 34.119 32.500 0.004 0.000 1.286 18 K HN 0.434 nan 8.250 nan 0.000 0.500 19 Q N 1.345 121.154 119.800 0.015 0.000 2.294 19 Q HA 0.107 4.445 4.340 -0.003 0.000 0.257 19 Q C -0.941 175.069 176.000 0.017 0.000 0.955 19 Q CA -0.524 55.291 55.803 0.020 0.000 0.936 19 Q CB 0.793 29.545 28.738 0.023 0.000 1.188 19 Q HN 0.263 nan 8.270 nan 0.000 0.420 20 K N 3.102 123.513 120.400 0.019 0.000 2.144 20 K HA 0.251 4.569 4.320 -0.003 0.000 0.270 20 K C -0.636 175.972 176.600 0.014 0.000 1.005 20 K CA -0.689 55.607 56.287 0.014 0.000 0.932 20 K CB 0.744 33.252 32.500 0.013 0.000 1.021 20 K HN 0.619 nan 8.250 nan 0.000 0.462 21 N N 2.379 121.085 118.700 0.009 0.000 2.452 21 N HA 0.091 4.829 4.740 -0.003 0.000 0.266 21 N C -0.408 175.107 175.510 0.008 0.000 1.175 21 N CA 0.104 53.159 53.050 0.008 0.000 0.945 21 N CB 0.534 39.024 38.487 0.005 0.000 1.063 21 N HN 0.119 nan 8.380 nan 0.000 0.472 22 R N 2.827 123.332 120.500 0.010 0.000 2.795 22 R HA 0.333 4.671 4.340 -0.003 0.000 0.275 22 R C -1.871 174.432 176.300 0.006 0.000 0.981 22 R CA -1.744 54.361 56.100 0.009 0.000 0.917 22 R CB 0.805 31.114 30.300 0.015 0.000 1.202 22 R HN 0.327 nan 8.270 nan 0.000 0.469 23 P HA -0.096 nan 4.420 nan 0.000 0.220 23 P C 0.591 177.890 177.300 -0.001 0.000 1.148 23 P CA 1.061 64.160 63.100 -0.001 0.000 0.803 23 P CB 0.285 31.983 31.700 -0.004 0.000 0.782 24 N N -1.060 117.642 118.700 0.004 0.000 2.268 24 N HA 0.024 4.762 4.740 -0.003 0.000 0.204 24 N C 0.134 175.649 175.510 0.008 0.000 1.124 24 N CA 0.032 53.084 53.050 0.004 0.000 0.838 24 N CB -0.162 38.329 38.487 0.008 0.000 0.994 24 N HN -0.043 nan 8.380 nan 0.000 0.489 25 R N 0.391 120.897 120.500 0.009 0.000 2.255 25 R HA 0.564 4.902 4.340 -0.003 0.000 0.326 25 R C -0.717 175.588 176.300 0.008 0.000 0.986 25 R CA -0.250 55.857 56.100 0.012 0.000 0.847 25 R CB 1.151 31.460 30.300 0.016 0.000 1.111 25 R HN 0.130 nan 8.270 nan 0.000 0.452 26 L N 3.859 125.087 121.223 0.008 0.000 2.371 26 L HA 0.571 4.909 4.340 -0.003 0.000 0.262 26 L C -0.482 176.393 176.870 0.007 0.000 1.006 26 L CA -1.030 53.813 54.840 0.005 0.000 0.818 26 L CB 2.235 44.295 42.059 0.002 0.000 1.354 26 L HN 0.462 nan 8.230 nan 0.000 0.415 27 I N 1.867 122.441 120.570 0.006 0.000 2.371 27 I HA 0.158 4.326 4.170 -0.003 0.000 0.290 27 I C -0.044 176.077 176.117 0.007 0.000 1.028 27 I CA -0.577 60.727 61.300 0.007 0.000 1.345 27 I CB 1.623 39.626 38.000 0.006 0.000 1.407 27 I HN 0.202 nan 8.210 nan 0.000 0.501 28 V N 5.990 125.909 119.914 0.009 0.000 2.479 28 V HA 0.067 4.185 4.120 -0.003 0.000 0.281 28 V C 0.033 176.132 176.094 0.008 0.000 1.031 28 V CA 0.358 62.663 62.300 0.009 0.000 1.038 28 V CB 0.776 32.605 31.823 0.011 0.000 0.981 28 V HN 0.650 nan 8.190 nan 0.000 0.478 29 D N 2.854 123.259 120.400 0.008 0.000 2.490 29 D HA 0.395 5.033 4.640 -0.003 0.000 0.232 29 D C -0.340 175.965 176.300 0.009 0.000 1.053 29 D CA -0.673 53.331 54.000 0.007 0.000 0.914 29 D CB 2.187 42.990 40.800 0.005 0.000 1.431 29 D HN 0.559 nan 8.370 nan 0.000 0.483 30 E N 0.188 120.393 120.200 0.009 0.000 2.392 30 E HA 0.566 4.914 4.350 -0.003 0.000 0.259 30 E C -1.303 175.304 176.600 0.011 0.000 1.108 30 E CA -0.368 56.038 56.400 0.011 0.000 0.916 30 E CB 0.947 30.653 29.700 0.010 0.000 0.989 30 E HN 0.355 nan 8.360 nan 0.000 0.432 31 A N 4.991 127.819 122.820 0.013 0.000 3.158 31 A HA 0.309 4.627 4.320 -0.003 0.000 0.302 31 A C -0.583 177.011 177.584 0.016 0.000 1.162 31 A CA -0.622 51.423 52.037 0.013 0.000 0.824 31 A CB -0.340 18.668 19.000 0.013 0.000 1.322 31 A HN 0.540 nan 8.150 nan 0.000 0.510 32 I N 1.470 122.048 120.570 0.014 0.000 2.752 32 I HA -0.031 4.137 4.170 -0.003 0.000 0.287 32 I C 0.734 176.859 176.117 0.015 0.000 1.188 32 I CA 0.190 61.499 61.300 0.016 0.000 1.427 32 I CB 0.168 38.175 38.000 0.012 0.000 1.365 32 I HN 0.716 nan 8.210 nan 0.000 0.585 33 N N 1.613 120.324 118.700 0.019 0.000 2.900 33 N HA -0.196 4.542 4.740 -0.003 0.000 0.240 33 N C 0.201 175.723 175.510 0.019 0.000 0.953 33 N CA 1.039 54.099 53.050 0.017 0.000 0.950 33 N CB -1.164 37.327 38.487 0.006 0.000 1.102 33 N HN 0.694 nan 8.380 nan 0.000 0.593 34 E N 2.019 122.232 120.200 0.022 0.000 2.415 34 E HA 0.164 4.512 4.350 -0.003 0.000 0.262 34 E C -0.151 176.469 176.600 0.033 0.000 1.038 34 E CA -0.091 56.322 56.400 0.022 0.000 0.921 34 E CB 0.429 30.141 29.700 0.020 0.000 0.950 34 E HN 0.227 nan 8.360 nan 0.000 0.438 35 D N 1.996 122.410 120.400 0.024 0.000 2.399 35 D HA 0.006 4.644 4.640 -0.003 0.000 0.241 35 D C 0.560 176.886 176.300 0.043 0.000 1.133 35 D CA -0.118 53.899 54.000 0.027 0.000 0.890 35 D CB 0.606 41.400 40.800 -0.011 0.000 1.201 35 D HN 0.346 nan 8.370 nan 0.000 0.432 36 N N 1.195 119.943 118.700 0.080 0.000 2.430 36 N HA -0.113 4.625 4.740 -0.003 0.000 0.186 36 N C 0.784 176.327 175.510 0.054 0.000 1.032 36 N CA 0.577 53.687 53.050 0.100 0.000 0.893 36 N CB 0.048 38.651 38.487 0.193 0.000 0.957 36 N HN 0.219 nan 8.380 nan 0.000 0.442 37 S N -0.273 115.434 115.700 0.012 0.000 2.556 37 S HA 0.186 4.654 4.470 -0.003 0.000 0.216 37 S C 0.409 175.012 174.600 0.005 0.000 0.970 37 S CA -0.284 57.917 58.200 0.001 0.000 0.912 37 S CB 0.887 64.068 63.200 -0.032 0.000 0.790 37 S HN -0.070 nan 8.310 nan 0.000 0.504 38 V N 2.650 122.569 119.914 0.008 0.000 2.495 38 V HA 0.604 4.722 4.120 -0.003 0.000 0.298 38 V C -0.201 175.899 176.094 0.010 0.000 1.031 38 V CA -0.822 61.482 62.300 0.007 0.000 0.871 38 V CB 1.709 33.534 31.823 0.002 0.000 0.988 38 V HN 0.180 nan 8.190 nan 0.000 0.432 39 V N 1.752 121.671 119.914 0.007 0.000 2.960 39 V HA 0.876 4.994 4.120 -0.003 0.000 0.315 39 V C -0.253 175.843 176.094 0.003 0.000 1.087 39 V CA -0.503 61.801 62.300 0.007 0.000 0.982 39 V CB 2.217 34.043 31.823 0.006 0.000 1.039 39 V HN 0.718 nan 8.190 nan 0.000 0.437 40 S N 3.120 118.821 115.700 0.002 0.000 2.502 40 S HA 0.816 5.284 4.470 -0.003 0.000 0.304 40 S C -0.574 174.022 174.600 -0.006 0.000 1.097 40 S CA -0.602 57.596 58.200 -0.002 0.000 1.045 40 S CB 1.237 64.437 63.200 -0.001 0.000 1.019 40 S HN 0.717 nan 8.310 nan 0.000 0.481 41 L N 1.647 122.863 121.223 -0.011 0.000 2.271 41 L HA 0.643 4.981 4.340 -0.003 0.000 0.265 41 L C 0.636 177.495 176.870 -0.019 0.000 1.013 41 L CA -1.002 53.829 54.840 -0.016 0.000 0.820 41 L CB 1.697 43.742 42.059 -0.024 0.000 1.352 41 L HN 0.720 nan 8.230 nan 0.000 0.443 42 S N -0.540 115.147 115.700 -0.021 0.000 2.603 42 S HA 0.061 4.529 4.470 -0.003 0.000 0.268 42 S C 0.500 175.079 174.600 -0.035 0.000 1.317 42 S CA -0.301 57.884 58.200 -0.023 0.000 1.012 42 S CB 1.642 64.830 63.200 -0.020 0.000 0.926 42 S HN 0.642 nan 8.310 nan 0.000 0.539 43 Q N 1.498 121.277 119.800 -0.035 0.000 2.084 43 Q HA 0.069 4.407 4.340 -0.003 0.000 0.202 43 Q C -1.071 174.892 176.000 -0.062 0.000 0.978 43 Q CA 1.919 57.692 55.803 -0.050 0.000 0.844 43 Q CB -1.659 27.055 28.738 -0.039 0.000 0.898 43 Q HN 0.664 nan 8.270 nan 0.000 0.426 44 P HA -0.145 nan 4.420 nan 0.000 0.215 44 P C 0.710 177.977 177.300 -0.054 0.000 1.153 44 P CA 1.540 64.612 63.100 -0.047 0.000 0.853 44 P CB -0.038 31.643 31.700 -0.032 0.000 0.788 45 K N -0.125 120.247 120.400 -0.047 0.000 2.032 45 K HA -0.092 4.226 4.320 -0.003 0.000 0.209 45 K C 2.055 178.613 176.600 -0.069 0.000 1.048 45 K CA 1.797 58.056 56.287 -0.047 0.000 0.927 45 K CB -1.158 31.322 32.500 -0.035 0.000 0.712 45 K HN 0.035 nan 8.250 nan 0.000 0.441 46 M N 0.573 120.121 119.600 -0.087 0.000 2.108 46 M HA -0.191 4.287 4.480 -0.003 0.000 0.261 46 M C 1.469 177.649 176.300 -0.201 0.000 1.066 46 M CA 1.814 57.033 55.300 -0.134 0.000 1.107 46 M CB -0.424 32.094 32.600 -0.138 0.000 1.356 46 M HN 0.121 nan 8.290 nan 0.000 0.406 47 D N 0.187 120.479 120.400 -0.180 0.000 2.097 47 D HA -0.195 4.443 4.640 -0.003 0.000 0.195 47 D C 1.775 177.998 176.300 -0.128 0.000 0.989 47 D CA 1.334 55.224 54.000 -0.183 0.000 0.827 47 D CB -0.458 40.269 40.800 -0.121 0.000 0.966 47 D HN 0.474 nan 8.370 nan 0.000 0.456 48 E N 0.318 120.466 120.200 -0.087 0.000 2.070 48 E HA -0.163 4.185 4.350 -0.003 0.000 0.197 48 E C 1.967 178.534 176.600 -0.056 0.000 1.004 48 E CA 0.817 57.182 56.400 -0.057 0.000 0.805 48 E CB -0.068 29.608 29.700 -0.041 0.000 0.744 48 E HN 0.240 nan 8.360 nan 0.000 0.451 49 L N -0.037 121.145 121.223 -0.069 0.000 2.591 49 L HA 0.061 4.399 4.340 -0.003 0.000 0.228 49 L C 0.406 177.240 176.870 -0.060 0.000 1.133 49 L CA 0.215 55.024 54.840 -0.051 0.000 0.880 49 L CB -0.052 41.981 42.059 -0.043 0.000 1.033 49 L HN 0.188 nan 8.230 nan 0.000 0.450 50 Q N 0.306 120.034 119.800 -0.121 0.000 2.478 50 Q HA -0.167 4.171 4.340 -0.003 0.000 0.286 50 Q C -0.668 175.234 176.000 -0.163 0.000 1.299 50 Q CA 0.407 56.120 55.803 -0.149 0.000 0.826 50 Q CB -1.897 26.854 28.738 0.021 0.000 1.199 50 Q HN 0.456 nan 8.270 nan 0.000 0.451 51 L N 0.528 121.587 121.223 -0.273 0.000 2.307 51 L HA 0.663 5.001 4.340 -0.003 0.000 0.284 51 L C -0.021 176.651 176.870 -0.330 0.000 1.023 51 L CA -0.657 54.095 54.840 -0.147 0.000 0.810 51 L CB 0.731 42.748 42.059 -0.070 0.000 1.231 51 L HN -0.036 nan 8.230 nan 0.000 0.423 52 F N 0.888 120.834 119.950 -0.006 0.000 2.507 52 F HA 0.495 5.020 4.527 -0.003 0.000 0.327 52 F C 0.648 176.444 175.800 -0.008 0.000 1.068 52 F CA -0.866 57.130 58.000 -0.007 0.000 0.965 52 F CB 1.203 40.198 39.000 -0.008 0.000 1.192 52 F HN 0.388 nan 8.300 nan 0.000 0.476 53 R N 0.771 121.369 120.500 0.164 0.000 2.523 53 R HA 0.250 4.588 4.340 -0.003 0.000 0.281 53 R C 1.066 177.415 176.300 0.083 0.000 0.969 53 R CA 1.473 57.626 56.100 0.088 0.000 1.093 53 R CB -0.275 30.066 30.300 0.067 0.000 0.917 53 R HN 1.009 nan 8.270 nan 0.000 0.408 54 G N 2.940 111.770 108.800 0.051 0.000 2.199 54 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.254 54 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.254 54 G C -0.279 174.646 174.900 0.042 0.000 0.982 54 G CA 0.274 45.396 45.100 0.036 0.000 0.632 54 G HN 0.697 nan 8.290 nan 0.000 0.529 55 D N 1.515 121.954 120.400 0.065 0.000 2.443 55 D HA 0.419 5.057 4.640 -0.003 0.000 0.239 55 D C 0.879 177.200 176.300 0.035 0.000 1.136 55 D CA 0.791 54.828 54.000 0.062 0.000 0.879 55 D CB 0.697 41.554 40.800 0.096 0.000 1.195 55 D HN 0.138 nan 8.370 nan 0.000 0.443 56 T N 1.252 115.821 114.554 0.026 0.000 2.832 56 T HA 0.431 4.779 4.350 -0.003 0.000 0.296 56 T C 0.210 174.901 174.700 -0.014 0.000 0.968 56 T CA -0.622 61.480 62.100 0.004 0.000 1.107 56 T CB 0.625 69.496 68.868 0.004 0.000 0.916 56 T HN 0.225 nan 8.240 nan 0.000 0.517 57 V N 1.894 121.788 119.914 -0.033 0.000 2.914 57 V HA 0.826 4.944 4.120 -0.003 0.000 0.314 57 V C -0.930 175.116 176.094 -0.080 0.000 1.084 57 V CA -1.361 60.914 62.300 -0.041 0.000 0.963 57 V CB 1.864 33.676 31.823 -0.018 0.000 1.025 57 V HN 0.637 nan 8.190 nan 0.000 0.432 58 L N 3.762 124.938 121.223 -0.079 0.000 2.287 58 L HA 0.693 5.031 4.340 -0.003 0.000 0.287 58 L C -0.746 176.102 176.870 -0.037 0.000 1.022 58 L CA -0.192 54.592 54.840 -0.093 0.000 0.814 58 L CB 0.999 42.995 42.059 -0.104 0.000 1.217 58 L HN 0.749 nan 8.230 nan 0.000 0.420 59 L N 5.194 126.402 121.223 -0.026 0.000 2.317 59 L HA 0.576 4.914 4.340 -0.003 0.000 0.281 59 L C -0.303 176.574 176.870 0.011 0.000 1.024 59 L CA -0.751 54.088 54.840 -0.002 0.000 0.810 59 L CB 1.523 43.583 42.059 0.002 0.000 1.240 59 L HN 0.536 nan 8.230 nan 0.000 0.427 60 K N 1.468 121.879 120.400 0.018 0.000 2.376 60 K HA 0.578 4.896 4.320 -0.003 0.000 0.257 60 K C 0.036 176.651 176.600 0.024 0.000 0.939 60 K CA -0.438 55.865 56.287 0.026 0.000 0.809 60 K CB 2.408 34.927 32.500 0.032 0.000 1.121 60 K HN 0.771 nan 8.250 nan 0.000 0.425 61 G N 2.336 111.150 108.800 0.023 0.000 3.271 61 G HA2 0.312 4.270 3.960 -0.003 0.000 0.174 61 G HA3 0.312 4.270 3.960 -0.003 0.000 0.174 61 G C -0.640 174.270 174.900 0.017 0.000 1.385 61 G CA -0.376 44.736 45.100 0.020 0.000 0.979 61 G HN 0.369 nan 8.290 nan 0.000 0.610 62 K N 0.005 120.410 120.400 0.008 0.000 2.106 62 K HA 0.415 4.733 4.320 -0.003 0.000 0.246 62 K C -0.302 176.284 176.600 -0.024 0.000 0.987 62 K CA -0.535 55.751 56.287 -0.002 0.000 0.904 62 K CB 1.041 33.538 32.500 -0.005 0.000 1.071 62 K HN 0.388 nan 8.250 nan 0.000 0.453 63 K N 1.426 121.794 120.400 -0.054 0.000 3.071 63 K HA -0.264 4.054 4.320 -0.003 0.000 0.262 63 K C -0.504 176.060 176.600 -0.059 0.000 0.977 63 K CA 0.358 56.591 56.287 -0.090 0.000 0.721 63 K CB -0.850 31.588 32.500 -0.103 0.000 1.293 63 K HN 0.569 nan 8.250 nan 0.000 0.475 64 R N -1.814 118.667 120.500 -0.032 0.000 3.951 64 R HA -0.153 4.185 4.340 -0.003 0.000 0.352 64 R C -0.389 175.917 176.300 0.009 0.000 1.178 64 R CA 1.239 57.334 56.100 -0.008 0.000 0.949 64 R CB -1.255 29.035 30.300 -0.017 0.000 1.452 64 R HN 0.319 nan 8.270 nan 0.000 0.540 65 R N 1.328 121.832 120.500 0.007 0.000 2.543 65 R HA 0.292 4.630 4.340 -0.003 0.000 0.277 65 R C 0.326 176.647 176.300 0.035 0.000 1.074 65 R CA 0.127 56.239 56.100 0.021 0.000 1.076 65 R CB 0.481 30.790 30.300 0.015 0.000 0.993 65 R HN 0.292 nan 8.270 nan 0.000 0.459 66 E N -0.146 120.084 120.200 0.050 0.000 2.369 66 E HA 0.731 5.079 4.350 -0.003 0.000 0.270 66 E C -1.248 175.384 176.600 0.054 0.000 0.909 66 E CA -0.973 55.459 56.400 0.054 0.000 0.775 66 E CB 2.474 32.223 29.700 0.081 0.000 1.270 66 E HN 0.629 nan 8.360 nan 0.000 0.445 67 A N 1.040 123.879 122.820 0.031 0.000 2.520 67 A HA 0.595 4.913 4.320 -0.003 0.000 0.298 67 A C -1.438 176.131 177.584 -0.025 0.000 1.051 67 A CA -0.563 51.489 52.037 0.026 0.000 0.690 67 A CB 1.485 20.506 19.000 0.034 0.000 1.281 67 A HN 0.270 nan 8.150 nan 0.000 0.402 68 V N 0.864 120.756 119.914 -0.036 0.000 2.417 68 V HA 0.567 4.685 4.120 -0.003 0.000 0.291 68 V C -0.208 175.866 176.094 -0.033 0.000 1.024 68 V CA -0.300 61.942 62.300 -0.096 0.000 0.861 68 V CB 0.806 32.516 31.823 -0.190 0.000 0.985 68 V HN 1.075 nan 8.190 nan 0.000 0.436 69 C N 5.064 124.345 119.300 -0.033 0.000 3.154 69 C HA 0.632 5.090 4.460 -0.003 0.000 0.312 69 C C -0.674 174.313 174.990 -0.005 0.000 1.349 69 C CA -0.780 58.234 59.018 -0.007 0.000 1.518 69 C CB 2.071 29.811 27.740 0.000 0.000 1.934 69 C HN 0.598 nan 8.230 nan 0.000 0.462 70 I N 1.989 122.562 120.570 0.005 0.000 2.353 70 I HA 0.394 4.562 4.170 -0.003 0.000 0.293 70 I C 0.082 176.203 176.117 0.008 0.000 0.992 70 I CA -0.168 61.138 61.300 0.010 0.000 1.268 70 I CB 1.222 39.229 38.000 0.012 0.000 1.387 70 I HN 0.351 nan 8.210 nan 0.000 0.478 71 V N 8.115 128.035 119.914 0.011 0.000 2.394 71 V HA 0.511 4.629 4.120 -0.003 0.000 0.282 71 V C -0.359 175.740 176.094 0.009 0.000 1.031 71 V CA -0.398 61.906 62.300 0.007 0.000 0.881 71 V CB 1.427 33.252 31.823 0.003 0.000 0.982 71 V HN 0.516 nan 8.190 nan 0.000 0.451 72 L N 6.047 127.272 121.223 0.004 0.000 2.362 72 L HA 0.590 4.928 4.340 -0.003 0.000 0.271 72 L C 0.343 177.211 176.870 -0.004 0.000 1.002 72 L CA -0.629 54.213 54.840 0.003 0.000 0.818 72 L CB 2.433 44.494 42.059 0.003 0.000 1.298 72 L HN 0.754 nan 8.230 nan 0.000 0.420 73 S N 0.195 115.892 115.700 -0.006 0.000 2.572 73 S HA 0.288 4.756 4.470 -0.003 0.000 0.279 73 S C -0.632 173.963 174.600 -0.008 0.000 1.341 73 S CA -0.412 57.781 58.200 -0.012 0.000 1.043 73 S CB 1.301 64.492 63.200 -0.016 0.000 0.887 73 S HN 0.662 nan 8.310 nan 0.000 0.516 74 D N 0.413 120.807 120.400 -0.010 0.000 2.763 74 D HA 0.242 4.880 4.640 -0.003 0.000 0.235 74 D C -0.221 176.074 176.300 -0.008 0.000 1.334 74 D CA -0.613 53.383 54.000 -0.007 0.000 0.950 74 D CB 1.558 42.355 40.800 -0.005 0.000 1.433 74 D HN 0.572 nan 8.370 nan 0.000 0.580 75 D N 0.842 121.238 120.400 -0.007 0.000 2.347 75 D HA -0.098 4.540 4.640 -0.003 0.000 0.215 75 D C 1.405 177.702 176.300 -0.006 0.000 0.976 75 D CA 0.869 54.865 54.000 -0.008 0.000 0.884 75 D CB -0.275 40.521 40.800 -0.007 0.000 0.915 75 D HN 0.365 nan 8.370 nan 0.000 0.526 76 T N -2.949 111.602 114.554 -0.005 0.000 3.148 76 T HA 0.053 4.401 4.350 -0.003 0.000 0.253 76 T C 0.840 175.537 174.700 -0.004 0.000 1.134 76 T CA -0.457 61.641 62.100 -0.004 0.000 1.051 76 T CB -0.897 67.970 68.868 -0.002 0.000 0.959 76 T HN 0.260 nan 8.240 nan 0.000 0.525 77 C N 3.176 122.473 119.300 -0.005 0.000 2.307 77 C HA 0.649 5.107 4.460 -0.003 0.000 0.340 77 C C 0.683 175.669 174.990 -0.007 0.000 1.275 77 C CA -0.719 58.296 59.018 -0.005 0.000 1.811 77 C CB -0.589 27.147 27.740 -0.006 0.000 2.372 77 C HN 0.559 nan 8.230 nan 0.000 0.531 78 S N 4.879 120.576 115.700 -0.005 0.000 2.568 78 S HA 0.027 4.495 4.470 -0.003 0.000 0.282 78 S C 0.978 175.573 174.600 -0.008 0.000 1.338 78 S CA -0.252 57.945 58.200 -0.006 0.000 1.045 78 S CB 0.701 63.899 63.200 -0.004 0.000 0.873 78 S HN 0.829 nan 8.310 nan 0.000 0.516 79 D N 1.814 122.208 120.400 -0.010 0.000 2.158 79 D HA -0.138 4.500 4.640 -0.003 0.000 0.197 79 D C 1.781 178.075 176.300 -0.010 0.000 0.995 79 D CA 1.151 55.144 54.000 -0.013 0.000 0.846 79 D CB -0.066 40.726 40.800 -0.013 0.000 0.941 79 D HN 0.767 nan 8.370 nan 0.000 0.456 80 E N 0.792 120.988 120.200 -0.007 0.000 2.465 80 E HA 0.017 4.365 4.350 -0.003 0.000 0.191 80 E C 0.052 176.651 176.600 -0.002 0.000 1.053 80 E CA 0.132 56.529 56.400 -0.004 0.000 0.869 80 E CB 0.160 29.859 29.700 -0.002 0.000 0.977 80 E HN 0.123 nan 8.360 nan 0.000 0.483 81 K N 0.512 120.910 120.400 -0.003 0.000 2.340 81 K HA 0.616 4.934 4.320 -0.003 0.000 0.244 81 K C -0.875 175.724 176.600 -0.002 0.000 0.973 81 K CA -0.901 55.386 56.287 -0.001 0.000 0.828 81 K CB 2.542 35.042 32.500 -0.000 0.000 1.226 81 K HN 0.005 nan 8.250 nan 0.000 0.437 82 I N 1.251 121.822 120.570 0.001 0.000 2.499 82 I HA 0.315 4.483 4.170 -0.003 0.000 0.288 82 I C -0.980 175.139 176.117 0.004 0.000 1.048 82 I CA -0.731 60.570 61.300 0.001 0.000 1.062 82 I CB 1.132 39.133 38.000 0.002 0.000 1.238 82 I HN 0.467 nan 8.210 nan 0.000 0.426 83 R N 8.784 129.287 120.500 0.004 0.000 2.308 83 R HA 0.637 4.975 4.340 -0.003 0.000 0.305 83 R C -0.713 175.593 176.300 0.010 0.000 1.053 83 R CA -0.338 55.766 56.100 0.007 0.000 0.957 83 R CB 1.303 31.606 30.300 0.005 0.000 1.022 83 R HN 0.678 nan 8.270 nan 0.000 0.461 84 M N 0.522 120.130 119.600 0.014 0.000 2.465 84 M HA 0.351 4.829 4.480 -0.003 0.000 0.284 84 M C -1.076 175.238 176.300 0.024 0.000 1.212 84 M CA -1.296 54.015 55.300 0.019 0.000 0.910 84 M CB 2.050 34.662 32.600 0.020 0.000 1.725 84 M HN 0.394 nan 8.290 nan 0.000 0.477 85 N N 1.813 120.531 118.700 0.031 0.000 2.327 85 N HA 0.274 5.012 4.740 -0.003 0.000 0.257 85 N C 0.279 175.813 175.510 0.039 0.000 1.281 85 N CA -0.246 52.826 53.050 0.036 0.000 0.942 85 N CB 0.657 39.171 38.487 0.045 0.000 1.199 85 N HN 0.959 nan 8.380 nan 0.000 0.532 86 R N -0.610 119.914 120.500 0.040 0.000 2.115 86 R HA 0.002 4.340 4.340 -0.003 0.000 0.230 86 R C 1.461 177.789 176.300 0.046 0.000 1.111 86 R CA 0.772 56.894 56.100 0.037 0.000 0.976 86 R CB -0.292 30.028 30.300 0.033 0.000 0.870 86 R HN 0.470 nan 8.270 nan 0.000 0.445 87 V N -0.037 119.914 119.914 0.062 0.000 2.295 87 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 87 V C 2.238 178.379 176.094 0.078 0.000 1.049 87 V CA 1.615 63.964 62.300 0.081 0.000 1.024 87 V CB -0.139 31.755 31.823 0.117 0.000 0.648 87 V HN 0.173 nan 8.190 nan 0.000 0.447 88 V N -0.167 119.788 119.914 0.069 0.000 2.307 88 V HA -0.215 3.903 4.120 -0.003 0.000 0.245 88 V C 2.571 178.692 176.094 0.046 0.000 1.045 88 V CA 1.894 64.230 62.300 0.060 0.000 1.024 88 V CB -0.808 31.045 31.823 0.049 0.000 0.651 88 V HN 0.460 nan 8.190 nan 0.000 0.449 89 R N 0.496 121.019 120.500 0.038 0.000 2.096 89 R HA -0.265 4.073 4.340 -0.003 0.000 0.240 89 R C 2.213 178.530 176.300 0.027 0.000 1.139 89 R CA 2.151 58.268 56.100 0.028 0.000 0.952 89 R CB -0.711 29.603 30.300 0.023 0.000 0.854 89 R HN 0.655 nan 8.270 nan 0.000 0.436 90 N N 0.693 119.412 118.700 0.030 0.000 2.188 90 N HA -0.145 4.593 4.740 -0.003 0.000 0.184 90 N C 1.283 176.811 175.510 0.030 0.000 1.018 90 N CA 1.440 54.504 53.050 0.025 0.000 0.858 90 N CB -0.082 38.419 38.487 0.023 0.000 0.989 90 N HN 0.255 nan 8.380 nan 0.000 0.426 91 N N -0.668 118.059 118.700 0.046 0.000 2.244 91 N HA -0.011 4.727 4.740 -0.003 0.000 0.183 91 N C 0.905 176.439 175.510 0.041 0.000 1.016 91 N CA 0.601 53.683 53.050 0.054 0.000 0.866 91 N CB 0.059 38.593 38.487 0.079 0.000 0.980 91 N HN 0.257 nan 8.380 nan 0.000 0.430 92 L N 0.454 121.697 121.223 0.033 0.000 2.592 92 L HA 0.198 4.536 4.340 -0.003 0.000 0.227 92 L C 0.048 176.927 176.870 0.015 0.000 1.127 92 L CA -0.076 54.779 54.840 0.025 0.000 0.884 92 L CB 0.150 42.224 42.059 0.025 0.000 1.065 92 L HN 0.090 nan 8.230 nan 0.000 0.457 93 R N 0.145 120.652 120.500 0.011 0.000 3.416 93 R HA -0.137 4.201 4.340 -0.003 0.000 0.263 93 R C -0.594 175.707 176.300 0.002 0.000 1.053 93 R CA 0.765 56.865 56.100 0.000 0.000 0.705 93 R CB -2.725 27.567 30.300 -0.012 0.000 1.124 93 R HN 0.310 nan 8.270 nan 0.000 0.444 94 V N -3.049 116.870 119.914 0.008 0.000 3.001 94 V HA 0.791 4.909 4.120 -0.003 0.000 0.314 94 V C 0.574 176.674 176.094 0.009 0.000 1.099 94 V CA -1.290 61.016 62.300 0.009 0.000 0.989 94 V CB 3.065 34.896 31.823 0.013 0.000 1.040 94 V HN 0.230 nan 8.190 nan 0.000 0.434 95 R N 1.883 122.388 120.500 0.008 0.000 2.902 95 R HA 0.701 5.039 4.340 -0.003 0.000 0.258 95 R C -0.893 175.413 176.300 0.009 0.000 1.071 95 R CA -1.109 54.996 56.100 0.008 0.000 1.024 95 R CB 1.556 31.859 30.300 0.006 0.000 1.184 95 R HN 0.684 nan 8.270 nan 0.000 0.492 96 L N 1.537 122.765 121.223 0.009 0.000 2.601 96 L HA -0.054 4.284 4.340 -0.003 0.000 0.277 96 L C 1.317 178.192 176.870 0.008 0.000 1.219 96 L CA 1.432 56.278 54.840 0.009 0.000 0.915 96 L CB 0.104 42.168 42.059 0.008 0.000 1.160 96 L HN 1.131 nan 8.230 nan 0.000 0.494 97 G N 1.594 110.398 108.800 0.008 0.000 2.234 97 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.235 97 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.235 97 G C 0.172 175.077 174.900 0.009 0.000 0.997 97 G CA -0.127 44.977 45.100 0.008 0.000 0.623 97 G HN 0.601 nan 8.290 nan 0.000 0.514 98 D N 0.205 120.612 120.400 0.011 0.000 2.361 98 D HA 0.484 5.122 4.640 -0.003 0.000 0.239 98 D C 0.708 177.016 176.300 0.014 0.000 1.200 98 D CA 0.045 54.053 54.000 0.013 0.000 0.915 98 D CB 1.476 42.285 40.800 0.014 0.000 1.170 98 D HN 0.214 nan 8.370 nan 0.000 0.444 99 V N 1.264 121.188 119.914 0.017 0.000 2.532 99 V HA 0.455 4.573 4.120 -0.003 0.000 0.295 99 V C 0.220 176.325 176.094 0.019 0.000 1.041 99 V CA -0.606 61.704 62.300 0.017 0.000 0.926 99 V CB 1.305 33.139 31.823 0.018 0.000 0.992 99 V HN 0.385 nan 8.190 nan 0.000 0.457 100 I N 1.515 122.096 120.570 0.017 0.000 3.145 100 I HA 0.900 5.068 4.170 -0.003 0.000 0.313 100 I C -0.088 176.040 176.117 0.018 0.000 1.122 100 I CA -0.822 60.489 61.300 0.018 0.000 0.987 100 I CB 2.263 40.272 38.000 0.016 0.000 1.236 100 I HN 0.570 nan 8.210 nan 0.000 0.453 101 S N 3.155 118.867 115.700 0.020 0.000 2.537 101 S HA 0.834 5.302 4.470 -0.003 0.000 0.301 101 S C -0.615 173.993 174.600 0.013 0.000 1.092 101 S CA -0.608 57.603 58.200 0.018 0.000 1.048 101 S CB 1.417 64.633 63.200 0.025 0.000 1.053 101 S HN 0.943 nan 8.310 nan 0.000 0.501 102 I N 2.172 122.748 120.570 0.009 0.000 2.509 102 I HA 0.535 4.703 4.170 -0.003 0.000 0.293 102 I C -1.150 174.970 176.117 0.005 0.000 1.020 102 I CA -0.610 60.692 61.300 0.003 0.000 1.088 102 I CB 1.797 39.796 38.000 -0.001 0.000 1.267 102 I HN 1.016 nan 8.210 nan 0.000 0.430 103 Q N 6.400 126.201 119.800 0.002 0.000 2.416 103 Q HA 0.632 4.970 4.340 -0.003 0.000 0.281 103 Q C -2.938 173.064 176.000 0.002 0.000 1.067 103 Q CA -2.185 53.622 55.803 0.007 0.000 0.809 103 Q CB 1.886 30.634 28.738 0.016 0.000 1.418 103 Q HN 0.263 nan 8.270 nan 0.000 0.411 104 P HA 0.017 nan 4.420 nan 0.000 0.268 104 P C -0.766 176.537 177.300 0.004 0.000 1.208 104 P CA -0.196 62.914 63.100 0.017 0.000 0.777 104 P CB 0.519 32.241 31.700 0.037 0.000 0.875 105 C N 4.829 124.123 119.300 -0.009 0.000 3.335 105 C HA 0.373 4.831 4.460 -0.003 0.000 0.217 105 C C -1.555 173.438 174.990 0.005 0.000 1.330 105 C CA -1.612 57.389 59.018 -0.028 0.000 1.470 105 C CB -0.571 27.090 27.740 -0.131 0.000 1.806 105 C HN 0.517 nan 8.230 nan 0.000 0.468 106 P HA -0.018 nan 4.420 nan 0.000 0.227 106 P C 1.153 178.479 177.300 0.043 0.000 1.161 106 P CA 1.160 64.279 63.100 0.032 0.000 0.788 106 P CB -0.056 31.662 31.700 0.030 0.000 0.822 107 D N 0.075 120.519 120.400 0.073 0.000 2.363 107 D HA -0.050 4.588 4.640 -0.003 0.000 0.226 107 D C 0.228 176.600 176.300 0.120 0.000 1.020 107 D CA 0.026 54.080 54.000 0.091 0.000 0.892 107 D CB 0.075 40.941 40.800 0.110 0.000 0.900 107 D HN 0.001 nan 8.370 nan 0.000 0.531 108 V N 1.331 121.322 119.914 0.130 0.000 2.508 108 V HA 0.150 4.268 4.120 -0.003 0.000 0.281 108 V C -0.267 175.900 176.094 0.120 0.000 1.041 108 V CA -0.208 62.202 62.300 0.183 0.000 1.016 108 V CB 1.014 32.934 31.823 0.161 0.000 0.984 108 V HN 0.007 nan 8.190 nan 0.000 0.478 109 K N 5.447 125.929 120.400 0.135 0.000 2.208 109 K HA 0.439 4.757 4.320 -0.003 0.000 0.247 109 K C -0.857 175.869 176.600 0.211 0.000 0.953 109 K CA -0.696 55.638 56.287 0.079 0.000 0.837 109 K CB 1.247 33.773 32.500 0.043 0.000 1.131 109 K HN 0.584 nan 8.250 nan 0.000 0.431 110 Y N 0.528 120.869 120.300 0.068 0.000 2.620 110 Y HA 0.092 4.640 4.550 -0.003 0.000 0.330 110 Y C 1.486 177.403 175.900 0.029 0.000 1.186 110 Y CA -0.287 57.847 58.100 0.058 0.000 1.467 110 Y CB -0.368 38.130 38.460 0.062 0.000 1.262 110 Y HN 0.618 nan 8.280 nan 0.000 0.550 111 G N 3.300 112.195 108.800 0.158 0.000 2.432 111 G HA2 0.151 4.109 3.960 -0.003 0.000 0.257 111 G HA3 0.151 4.109 3.960 -0.003 0.000 0.257 111 G C 0.649 175.576 174.900 0.045 0.000 1.238 111 G CA -0.597 44.546 45.100 0.072 0.000 0.838 111 G HN 0.732 nan 8.290 nan 0.000 0.547 112 K N 0.442 120.867 120.400 0.041 0.000 2.116 112 K HA 0.036 4.354 4.320 -0.003 0.000 0.203 112 K C 1.101 177.709 176.600 0.014 0.000 1.052 112 K CA 0.987 57.291 56.287 0.028 0.000 0.952 112 K CB 0.062 32.582 32.500 0.033 0.000 0.729 112 K HN 0.746 nan 8.250 nan 0.000 0.446 113 R N 0.077 120.592 120.500 0.026 0.000 2.690 113 R HA 0.433 4.771 4.340 -0.003 0.000 0.269 113 R C -1.375 174.960 176.300 0.058 0.000 1.037 113 R CA -0.930 55.199 56.100 0.049 0.000 0.877 113 R CB 0.693 31.091 30.300 0.163 0.000 1.255 113 R HN 0.061 nan 8.270 nan 0.000 0.467 114 I N -2.149 118.462 120.570 0.068 0.000 2.865 114 I HA 0.578 4.746 4.170 -0.003 0.000 0.302 114 I C -1.472 174.748 176.117 0.172 0.000 1.140 114 I CA -1.076 60.274 61.300 0.083 0.000 1.021 114 I CB 2.804 40.791 38.000 -0.022 0.000 1.233 114 I HN 0.808 nan 8.210 nan 0.000 0.427 115 H N 3.949 123.093 119.070 0.125 0.000 2.658 115 H HA 0.751 5.305 4.556 -0.003 0.000 0.337 115 H C -1.088 174.324 175.328 0.140 0.000 1.009 115 H CA -0.744 55.388 56.048 0.141 0.000 1.231 115 H CB 1.896 31.703 29.762 0.074 0.000 1.508 115 H HN 0.687 nan 8.280 nan 0.000 0.517 116 V N 3.252 123.433 119.914 0.445 0.000 2.960 116 V HA 0.668 4.786 4.120 -0.003 0.000 0.315 116 V C -1.159 175.164 176.094 0.383 0.000 1.087 116 V CA -0.905 61.609 62.300 0.356 0.000 0.982 116 V CB 2.168 34.175 31.823 0.306 0.000 1.039 116 V HN 0.615 nan 8.190 nan 0.000 0.437 117 L N 3.068 124.467 121.223 0.293 0.000 2.422 117 L HA 0.628 4.966 4.340 -0.003 0.000 0.264 117 L C -2.577 174.386 176.870 0.156 0.000 0.984 117 L CA -1.873 53.103 54.840 0.227 0.000 0.819 117 L CB 3.198 45.311 42.059 0.091 0.000 1.330 117 L HN 0.516 nan 8.230 nan 0.000 0.410 118 P HA 0.134 nan 4.420 nan 0.000 0.272 118 P C -0.901 176.236 177.300 -0.272 0.000 1.230 118 P CA -0.314 62.555 63.100 -0.385 0.000 0.788 118 P CB 0.876 32.313 31.700 -0.438 0.000 0.949 119 I N 2.645 123.005 120.570 -0.349 0.000 2.428 119 I HA 0.015 4.183 4.170 -0.003 0.000 0.289 119 I C 1.732 177.719 176.117 -0.216 0.000 1.019 119 I CA -0.042 61.119 61.300 -0.232 0.000 1.351 119 I CB 0.443 38.312 38.000 -0.218 0.000 1.412 119 I HN 0.463 nan 8.210 nan 0.000 0.513 120 D N 4.819 125.130 120.400 -0.149 0.000 2.116 120 D HA -0.297 4.341 4.640 -0.003 0.000 0.193 120 D C 1.046 177.269 176.300 -0.128 0.000 0.998 120 D CA 1.677 55.602 54.000 -0.124 0.000 0.836 120 D CB -0.533 40.215 40.800 -0.087 0.000 0.951 120 D HN 0.654 nan 8.370 nan 0.000 0.449 121 D N -0.063 120.263 120.400 -0.123 0.000 2.403 121 D HA -0.120 4.518 4.640 -0.003 0.000 0.227 121 D C 1.487 177.704 176.300 -0.139 0.000 0.995 121 D CA 1.527 55.459 54.000 -0.113 0.000 0.928 121 D CB -0.811 39.933 40.800 -0.093 0.000 0.887 121 D HN 0.461 nan 8.370 nan 0.000 0.529 122 T N -3.048 111.391 114.554 -0.192 0.000 3.054 122 T HA 0.168 4.516 4.350 -0.003 0.000 0.255 122 T C 1.270 175.821 174.700 -0.250 0.000 1.035 122 T CA 0.275 62.231 62.100 -0.239 0.000 0.941 122 T CB 0.047 68.712 68.868 -0.339 0.000 1.026 122 T HN 0.153 nan 8.240 nan 0.000 0.533 123 V N -2.207 117.583 119.914 -0.206 0.000 3.252 123 V HA 0.437 4.555 4.120 -0.003 0.000 0.320 123 V C -0.027 176.006 176.094 -0.102 0.000 1.459 123 V CA -1.005 61.190 62.300 -0.174 0.000 1.095 123 V CB -0.532 31.174 31.823 -0.195 0.000 0.997 123 V HN 0.281 nan 8.190 nan 0.000 0.469 124 E N 2.297 122.444 120.200 -0.088 0.000 2.465 124 E HA 0.419 4.767 4.350 -0.003 0.000 0.260 124 E C 1.137 177.713 176.600 -0.040 0.000 0.980 124 E CA 0.864 57.229 56.400 -0.058 0.000 0.927 124 E CB 0.345 30.013 29.700 -0.054 0.000 0.934 124 E HN 0.842 nan 8.360 nan 0.000 0.459 125 G N 4.113 112.897 108.800 -0.027 0.000 2.291 125 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.271 125 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.271 125 G C 0.234 175.131 174.900 -0.004 0.000 1.099 125 G CA -0.628 44.465 45.100 -0.013 0.000 0.919 125 G HN 0.541 nan 8.290 nan 0.000 0.496 126 I N 1.992 122.559 120.570 -0.006 0.000 3.477 126 I HA -0.077 4.091 4.170 -0.003 0.000 0.295 126 I C 1.240 177.377 176.117 0.032 0.000 1.225 126 I CA 2.029 63.332 61.300 0.006 0.000 1.431 126 I CB -1.553 36.453 38.000 0.009 0.000 1.516 126 I HN 0.464 nan 8.210 nan 0.000 0.603 127 T N 2.608 117.191 114.554 0.049 0.000 2.770 127 T HA 0.681 5.029 4.350 -0.003 0.000 0.297 127 T C 0.326 175.104 174.700 0.131 0.000 0.997 127 T CA -0.339 61.805 62.100 0.073 0.000 0.949 127 T CB 1.654 70.558 68.868 0.061 0.000 0.941 127 T HN 1.056 nan 8.240 nan 0.000 0.457 128 G N 2.588 111.461 108.800 0.121 0.000 2.770 128 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.686 128 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.686 128 G C -0.723 174.290 174.900 0.188 0.000 1.180 128 G CA -1.180 44.014 45.100 0.156 0.000 0.767 128 G HN 0.986 nan 8.290 nan 0.000 0.646 129 N N 1.125 119.925 118.700 0.166 0.000 2.452 129 N HA 0.111 4.849 4.740 -0.003 0.000 0.266 129 N C 1.906 177.591 175.510 0.292 0.000 1.209 129 N CA -0.094 53.072 53.050 0.193 0.000 0.929 129 N CB 0.420 39.007 38.487 0.166 0.000 1.063 129 N HN 0.487 nan 8.380 nan 0.000 0.472 130 L N 3.910 125.324 121.223 0.319 0.000 2.046 130 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 130 L C 2.076 179.191 176.870 0.410 0.000 1.077 130 L CA 1.133 56.233 54.840 0.433 0.000 0.747 130 L CB -0.485 41.784 42.059 0.350 0.000 0.896 130 L HN 0.561 nan 8.230 nan 0.000 0.432 131 F N 1.170 121.227 119.950 0.179 0.000 2.075 131 F HA -0.214 4.311 4.527 -0.003 0.000 0.297 131 F C 2.626 178.496 175.800 0.116 0.000 1.113 131 F CA 1.680 59.746 58.000 0.110 0.000 1.218 131 F CB -0.086 38.941 39.000 0.045 0.000 0.984 131 F HN -0.009 nan 8.300 nan 0.000 0.472 132 E N 0.082 120.348 120.200 0.112 0.000 2.072 132 E HA -0.106 4.242 4.350 -0.003 0.000 0.190 132 E C 2.465 179.004 176.600 -0.101 0.000 0.982 132 E CA 1.420 57.804 56.400 -0.027 0.000 0.803 132 E CB -0.660 29.105 29.700 0.108 0.000 0.755 132 E HN 0.366 nan 8.360 nan 0.000 0.453 133 V N 0.015 119.900 119.914 -0.048 0.000 2.788 133 V HA -0.144 3.974 4.120 -0.003 0.000 0.251 133 V C 1.430 177.255 176.094 -0.448 0.000 1.068 133 V CA 1.342 63.479 62.300 -0.271 0.000 1.090 133 V CB -0.355 31.252 31.823 -0.360 0.000 0.710 133 V HN 0.177 nan 8.190 nan 0.000 0.467 134 Y N -1.383 118.921 120.300 0.006 0.000 2.740 134 Y HA 0.291 4.839 4.550 -0.004 0.000 0.257 134 Y C 1.953 177.827 175.900 -0.042 0.000 1.064 134 Y CA 0.049 58.173 58.100 0.040 0.000 1.351 134 Y CB -0.337 38.239 38.460 0.194 0.000 1.439 134 Y HN -0.068 nan 8.280 nan 0.000 0.488 135 L N 0.475 121.723 121.223 0.040 0.000 2.027 135 L HA -0.149 4.189 4.340 -0.003 0.000 0.206 135 L C 2.443 179.286 176.870 -0.046 0.000 1.074 135 L CA 1.499 56.342 54.840 0.006 0.000 0.745 135 L CB -0.434 41.644 42.059 0.031 0.000 0.898 135 L HN 0.162 nan 8.230 nan 0.000 0.433 136 K N 0.382 120.481 120.400 -0.501 0.000 2.001 136 K HA -0.189 4.129 4.320 -0.003 0.000 0.214 136 K C -0.422 176.077 176.600 -0.168 0.000 1.050 136 K CA 1.911 57.891 56.287 -0.512 0.000 0.934 136 K CB -0.901 31.131 32.500 -0.779 0.000 0.718 136 K HN 0.181 nan 8.250 nan 0.000 0.443 137 P HA -0.146 nan 4.420 nan 0.000 0.218 137 P C 0.946 178.228 177.300 -0.030 0.000 1.149 137 P CA 1.039 64.099 63.100 -0.066 0.000 0.817 137 P CB -0.128 31.536 31.700 -0.061 0.000 0.785 138 Y N -0.369 119.839 120.300 -0.155 0.000 2.133 138 Y HA -0.139 4.409 4.550 -0.003 0.000 0.287 138 Y C 1.881 177.577 175.900 -0.339 0.000 1.134 138 Y CA 1.650 59.592 58.100 -0.263 0.000 1.133 138 Y CB -0.866 37.371 38.460 -0.371 0.000 0.987 138 Y HN -0.214 nan 8.280 nan 0.000 0.502 139 F N -0.259 119.640 119.950 -0.085 0.000 2.615 139 F HA 0.068 4.593 4.527 -0.003 0.000 0.297 139 F C 0.675 176.353 175.800 -0.203 0.000 1.124 139 F CA -0.125 57.759 58.000 -0.193 0.000 1.451 139 F CB -0.609 38.331 39.000 -0.099 0.000 1.103 139 F HN -0.081 nan 8.300 nan 0.000 0.569 140 L N 2.343 123.557 121.223 -0.015 0.000 2.737 140 L HA -0.114 4.224 4.340 -0.003 0.000 0.275 140 L C 1.008 177.838 176.870 -0.067 0.000 1.179 140 L CA 0.036 54.846 54.840 -0.050 0.000 0.970 140 L CB -0.511 41.517 42.059 -0.052 0.000 1.268 140 L HN 0.292 nan 8.230 nan 0.000 0.485 141 E N 1.929 122.069 120.200 -0.101 0.000 3.253 141 E HA -0.348 4.000 4.350 -0.003 0.000 0.284 141 E C 1.127 177.764 176.600 0.063 0.000 0.958 141 E CA 1.163 57.537 56.400 -0.044 0.000 0.917 141 E CB -1.691 28.026 29.700 0.029 0.000 1.466 141 E HN 0.835 nan 8.360 nan 0.000 0.455 142 A N -0.601 122.206 122.820 -0.021 0.000 2.081 142 A HA 0.074 4.392 4.320 -0.003 0.000 0.214 142 A C 0.529 178.199 177.584 0.142 0.000 1.158 142 A CA 0.749 52.798 52.037 0.020 0.000 0.724 142 A CB -0.264 18.662 19.000 -0.123 0.000 0.826 142 A HN 0.314 nan 8.150 nan 0.000 0.463 143 Y N -0.248 120.015 120.300 -0.062 0.000 3.168 143 Y HA -0.232 4.316 4.550 -0.003 0.000 0.207 143 Y C 0.487 176.376 175.900 -0.018 0.000 1.280 143 Y CA 0.499 58.559 58.100 -0.067 0.000 1.235 143 Y CB -2.028 36.393 38.460 -0.065 0.000 1.370 143 Y HN 0.407 nan 8.280 nan 0.000 0.537 144 R N 1.709 122.258 120.500 0.083 0.000 2.442 144 R HA 0.184 4.522 4.340 -0.003 0.000 0.291 144 R C -2.226 174.135 176.300 0.102 0.000 1.069 144 R CA -1.497 54.648 56.100 0.076 0.000 1.022 144 R CB 0.178 30.517 30.300 0.066 0.000 0.976 144 R HN 0.045 nan 8.270 nan 0.000 0.443 145 P HA 0.134 nan 4.420 nan 0.000 0.276 145 P C -0.528 176.828 177.300 0.092 0.000 1.230 145 P CA -0.014 63.139 63.100 0.088 0.000 0.776 145 P CB 0.634 32.363 31.700 0.048 0.000 0.888 146 I N -0.624 120.018 120.570 0.120 0.000 2.894 146 I HA 0.692 4.860 4.170 -0.003 0.000 0.302 146 I C -1.003 175.222 176.117 0.180 0.000 1.188 146 I CA -1.447 59.934 61.300 0.135 0.000 1.014 146 I CB 3.223 41.308 38.000 0.141 0.000 1.242 146 I HN 0.142 nan 8.210 nan 0.000 0.430 147 R N 3.403 124.013 120.500 0.184 0.000 2.599 147 R HA 0.380 4.718 4.340 -0.003 0.000 0.295 147 R C -0.739 175.671 176.300 0.183 0.000 0.963 147 R CA -0.941 55.289 56.100 0.217 0.000 0.883 147 R CB 2.095 32.522 30.300 0.212 0.000 1.171 147 R HN 0.851 nan 8.270 nan 0.000 0.450 148 K N 1.541 122.035 120.400 0.157 0.000 2.504 148 K HA -0.093 4.225 4.320 -0.003 0.000 0.278 148 K C 0.565 177.236 176.600 0.119 0.000 1.025 148 K CA 1.881 58.243 56.287 0.125 0.000 1.093 148 K CB 0.080 32.630 32.500 0.085 0.000 0.873 148 K HN 0.851 nan 8.250 nan 0.000 0.483 149 G N 3.106 111.976 108.800 0.116 0.000 2.213 149 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.236 149 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.236 149 G C -0.377 174.595 174.900 0.120 0.000 0.991 149 G CA 0.108 45.266 45.100 0.096 0.000 0.629 149 G HN 0.733 nan 8.290 nan 0.000 0.517 150 D N 1.175 121.677 120.400 0.170 0.000 2.455 150 D HA 0.399 5.037 4.640 -0.003 0.000 0.241 150 D C 0.953 177.400 176.300 0.245 0.000 1.138 150 D CA 0.366 54.495 54.000 0.214 0.000 0.877 150 D CB 0.683 41.648 40.800 0.274 0.000 1.187 150 D HN 0.267 nan 8.370 nan 0.000 0.451 151 I N 3.141 123.829 120.570 0.196 0.000 2.441 151 I HA 0.415 4.583 4.170 -0.003 0.000 0.295 151 I C -0.201 176.053 176.117 0.228 0.000 0.994 151 I CA -0.835 60.546 61.300 0.134 0.000 1.144 151 I CB 0.839 38.860 38.000 0.035 0.000 1.314 151 I HN 0.222 nan 8.210 nan 0.000 0.445 152 F N 5.280 125.258 119.950 0.046 0.000 2.601 152 F HA 0.710 5.235 4.527 -0.003 0.000 0.309 152 F C -1.631 174.142 175.800 -0.044 0.000 1.089 152 F CA -1.267 56.733 58.000 -0.001 0.000 0.940 152 F CB 1.304 40.291 39.000 -0.021 0.000 1.273 152 F HN 0.226 nan 8.300 nan 0.000 0.450 153 L N 3.324 124.563 121.223 0.026 0.000 2.322 153 L HA 0.863 5.201 4.340 -0.003 0.000 0.279 153 L C -1.141 175.722 176.870 -0.011 0.000 1.036 153 L CA -0.647 54.146 54.840 -0.077 0.000 0.807 153 L CB 1.790 43.816 42.059 -0.055 0.000 1.226 153 L HN 0.661 nan 8.230 nan 0.000 0.433 154 V N 3.744 123.639 119.914 -0.031 0.000 2.638 154 V HA 0.421 4.539 4.120 -0.003 0.000 0.306 154 V C -0.559 175.620 176.094 0.141 0.000 1.052 154 V CA -0.794 61.563 62.300 0.096 0.000 0.885 154 V CB 1.618 33.532 31.823 0.152 0.000 0.999 154 V HN 0.649 nan 8.190 nan 0.000 0.424 155 H N 2.484 121.664 119.070 0.183 0.000 2.527 155 H HA 0.635 5.188 4.556 -0.004 0.000 0.321 155 H C 0.238 175.626 175.328 0.100 0.000 1.087 155 H CA 0.119 56.265 56.048 0.163 0.000 1.337 155 H CB 2.145 31.958 29.762 0.086 0.000 1.440 155 H HN 0.877 nan 8.280 nan 0.000 0.490 156 G N 1.114 109.967 108.800 0.090 0.000 2.741 156 G HA2 0.444 4.402 3.960 -0.003 0.000 0.293 156 G HA3 0.444 4.402 3.960 -0.003 0.000 0.293 156 G C 0.403 175.156 174.900 -0.245 0.000 1.457 156 G CA 0.040 44.908 45.100 -0.386 0.000 1.098 156 G HN 0.867 nan 8.290 nan 0.000 0.536 157 G N 1.633 110.336 108.800 -0.163 0.000 2.652 157 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.318 157 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.318 157 G C 1.091 176.001 174.900 0.016 0.000 1.295 157 G CA 0.987 46.049 45.100 -0.063 0.000 0.999 157 G HN 0.939 nan 8.290 nan 0.000 0.548 158 M N 1.039 120.662 119.600 0.038 0.000 2.637 158 M HA 0.318 4.796 4.480 -0.003 0.000 0.286 158 M C 0.928 177.287 176.300 0.099 0.000 1.246 158 M CA 0.180 55.522 55.300 0.069 0.000 0.978 158 M CB 0.199 32.825 32.600 0.043 0.000 1.417 158 M HN 0.394 nan 8.290 nan 0.000 0.487 159 R N -0.088 120.491 120.500 0.131 0.000 2.836 159 R HA 0.818 5.156 4.340 -0.003 0.000 0.269 159 R C -1.688 174.674 176.300 0.103 0.000 1.010 159 R CA -0.465 55.709 56.100 0.124 0.000 0.930 159 R CB 2.382 32.783 30.300 0.169 0.000 1.218 159 R HN 0.150 nan 8.270 nan 0.000 0.473 160 A N 1.839 124.615 122.820 -0.073 0.000 2.359 160 A HA 0.616 4.934 4.320 -0.003 0.000 0.303 160 A C -1.352 176.060 177.584 -0.288 0.000 1.066 160 A CA -0.541 51.320 52.037 -0.294 0.000 0.730 160 A CB 1.672 20.312 19.000 -0.600 0.000 1.211 160 A HN 0.324 nan 8.150 nan 0.000 0.439 161 V N 1.962 121.652 119.914 -0.374 0.000 2.604 161 V HA 0.430 4.548 4.120 -0.003 0.000 0.305 161 V C -0.035 175.641 176.094 -0.696 0.000 1.043 161 V CA -0.561 61.345 62.300 -0.657 0.000 0.888 161 V CB 1.751 32.918 31.823 -1.094 0.000 0.995 161 V HN 0.987 nan 8.190 nan 0.000 0.429 162 E N 2.678 122.456 120.200 -0.703 0.000 2.197 162 E HA 0.606 4.954 4.350 -0.003 0.000 0.281 162 E C -1.688 174.414 176.600 -0.831 0.000 0.995 162 E CA -0.379 55.668 56.400 -0.588 0.000 0.808 162 E CB 1.091 30.574 29.700 -0.361 0.000 1.093 162 E HN 0.508 nan 8.360 nan 0.000 0.394 163 F N 2.353 121.918 119.950 -0.643 0.000 2.561 163 F HA 0.428 4.954 4.527 -0.003 0.000 0.321 163 F C 0.176 175.691 175.800 -0.475 0.000 1.065 163 F CA -0.870 56.764 58.000 -0.611 0.000 0.934 163 F CB 1.720 40.187 39.000 -0.887 0.000 1.215 163 F HN 0.190 nan 8.300 nan 0.000 0.471 164 K N 1.554 121.957 120.400 0.004 0.000 2.221 164 K HA 0.625 4.944 4.320 -0.003 0.000 0.258 164 K C -1.429 175.291 176.600 0.201 0.000 0.944 164 K CA -0.671 55.666 56.287 0.084 0.000 0.823 164 K CB 1.705 34.230 32.500 0.041 0.000 1.113 164 K HN 0.485 nan 8.250 nan 0.000 0.431 165 V N 5.284 125.364 119.914 0.277 0.000 2.397 165 V HA 0.001 4.119 4.120 -0.003 0.000 0.262 165 V C 1.076 177.271 176.094 0.167 0.000 1.047 165 V CA -0.125 62.337 62.300 0.270 0.000 1.003 165 V CB 0.844 32.842 31.823 0.291 0.000 1.037 165 V HN 0.697 nan 8.190 nan 0.000 0.480 166 V N 3.153 123.153 119.914 0.142 0.000 2.685 166 V HA 0.162 4.280 4.120 -0.003 0.000 0.244 166 V C 0.685 176.817 176.094 0.063 0.000 1.054 166 V CA 1.069 63.409 62.300 0.065 0.000 1.076 166 V CB 0.247 32.061 31.823 -0.014 0.000 0.725 166 V HN 0.888 nan 8.190 nan 0.000 0.467 167 E N -0.382 119.883 120.200 0.109 0.000 2.372 167 E HA 0.527 4.875 4.350 -0.003 0.000 0.279 167 E C -0.728 175.939 176.600 0.111 0.000 0.946 167 E CA -0.267 56.187 56.400 0.091 0.000 0.769 167 E CB 2.142 31.880 29.700 0.064 0.000 1.230 167 E HN 0.287 nan 8.360 nan 0.000 0.442 168 T N -0.242 114.357 114.554 0.075 0.000 2.903 168 T HA 0.756 5.104 4.350 -0.003 0.000 0.299 168 T C -1.322 173.400 174.700 0.037 0.000 1.093 168 T CA -0.914 61.224 62.100 0.064 0.000 1.002 168 T CB 1.732 70.641 68.868 0.069 0.000 1.127 168 T HN 0.289 nan 8.240 nan 0.000 0.488 169 D N 2.058 122.479 120.400 0.035 0.000 2.479 169 D HA 0.501 5.139 4.640 -0.003 0.000 0.246 169 D C -2.854 173.462 176.300 0.028 0.000 1.336 169 D CA -1.579 52.434 54.000 0.022 0.000 0.967 169 D CB 1.918 42.733 40.800 0.025 0.000 1.275 169 D HN 0.268 nan 8.370 nan 0.000 0.577 170 P HA 0.199 nan 4.420 nan 0.000 0.272 170 P C -0.792 176.481 177.300 -0.044 0.000 1.240 170 P CA -0.519 62.573 63.100 -0.014 0.000 0.791 170 P CB 0.945 32.633 31.700 -0.020 0.000 0.978 171 S N 0.770 116.421 115.700 -0.082 0.000 2.501 171 S HA 0.572 5.040 4.470 -0.003 0.000 0.301 171 S C -1.843 172.618 174.600 -0.231 0.000 1.096 171 S CA -1.449 56.687 58.200 -0.107 0.000 1.063 171 S CB 0.334 63.502 63.200 -0.054 0.000 1.042 171 S HN 0.343 nan 8.310 nan 0.000 0.494 172 P HA 0.274 nan 4.420 nan 0.000 0.268 172 P C -1.198 176.079 177.300 -0.038 0.000 1.329 172 P CA 0.049 63.067 63.100 -0.136 0.000 0.899 172 P CB -0.211 31.457 31.700 -0.054 0.000 1.378 173 Y N -0.846 119.485 120.300 0.052 0.000 2.588 173 Y HA 0.671 5.219 4.550 -0.003 0.000 0.343 173 Y C -0.357 175.578 175.900 0.059 0.000 1.065 173 Y CA -2.063 56.072 58.100 0.058 0.000 1.038 173 Y CB 0.468 38.964 38.460 0.059 0.000 1.297 173 Y HN 0.100 nan 8.280 nan 0.000 0.467 174 C N 0.544 120.024 119.300 0.300 0.000 3.284 174 C HA 0.780 5.238 4.460 -0.003 0.000 0.348 174 C C -1.458 173.644 174.990 0.187 0.000 1.448 174 C CA -1.025 58.127 59.018 0.222 0.000 1.223 174 C CB 1.073 28.893 27.740 0.134 0.000 1.588 174 C HN 0.909 nan 8.230 nan 0.000 0.451 175 I N 2.294 122.984 120.570 0.200 0.000 2.353 175 I HA 0.352 4.520 4.170 -0.003 0.000 0.293 175 I C 0.090 176.222 176.117 0.026 0.000 0.992 175 I CA -0.281 61.121 61.300 0.170 0.000 1.268 175 I CB 1.578 39.785 38.000 0.345 0.000 1.387 175 I HN 0.601 nan 8.210 nan 0.000 0.478 176 V N 6.459 126.328 119.914 -0.075 0.000 2.313 176 V HA 0.322 4.440 4.120 -0.003 0.000 0.252 176 V C 0.880 176.742 176.094 -0.387 0.000 1.112 176 V CA -0.474 61.677 62.300 -0.248 0.000 0.984 176 V CB 0.146 31.721 31.823 -0.413 0.000 1.157 176 V HN 0.861 nan 8.190 nan 0.000 0.493 177 A N 6.681 129.214 122.820 -0.480 0.000 2.257 177 A HA 0.682 5.000 4.320 -0.003 0.000 0.289 177 A C -1.102 176.150 177.584 -0.552 0.000 1.095 177 A CA -1.487 50.071 52.037 -0.800 0.000 0.836 177 A CB 0.325 18.795 19.000 -0.883 0.000 1.111 177 A HN 0.571 nan 8.150 nan 0.000 0.497 178 P HA -0.146 nan 4.420 nan 0.000 0.217 178 P C 0.140 177.336 177.300 -0.173 0.000 1.151 178 P CA 1.512 64.444 63.100 -0.280 0.000 0.849 178 P CB 0.140 31.723 31.700 -0.196 0.000 0.787 179 D N -2.265 118.039 120.400 -0.161 0.000 2.328 179 D HA 0.023 4.661 4.640 -0.003 0.000 0.226 179 D C 0.100 176.341 176.300 -0.098 0.000 1.066 179 D CA 0.557 54.502 54.000 -0.093 0.000 0.861 179 D CB -0.495 40.283 40.800 -0.038 0.000 0.912 179 D HN 0.134 nan 8.370 nan 0.000 0.521 180 T N 0.853 115.319 114.554 -0.146 0.000 2.794 180 T HA 0.241 4.590 4.350 -0.003 0.000 0.296 180 T C 0.522 175.125 174.700 -0.161 0.000 0.949 180 T CA -0.445 61.571 62.100 -0.140 0.000 1.101 180 T CB 1.979 70.739 68.868 -0.181 0.000 0.905 180 T HN -0.234 nan 8.240 nan 0.000 0.516 181 V N 5.654 125.474 119.914 -0.158 0.000 2.455 181 V HA 0.251 4.369 4.120 -0.003 0.000 0.273 181 V C 0.367 176.245 176.094 -0.361 0.000 1.045 181 V CA -0.397 61.740 62.300 -0.271 0.000 0.976 181 V CB 0.117 31.781 31.823 -0.266 0.000 0.993 181 V HN 0.748 nan 8.190 nan 0.000 0.475 182 I N 5.670 126.013 120.570 -0.379 0.000 2.307 182 I HA 0.336 4.504 4.170 -0.003 0.000 0.289 182 I C 0.113 175.971 176.117 -0.432 0.000 1.021 182 I CA -0.317 60.817 61.300 -0.277 0.000 1.224 182 I CB 0.370 38.365 38.000 -0.008 0.000 1.376 182 I HN 0.574 nan 8.210 nan 0.000 0.470 183 H N 5.747 124.661 119.070 -0.260 0.000 2.517 183 H HA 0.225 4.779 4.556 -0.003 0.000 0.317 183 H C 0.190 175.321 175.328 -0.329 0.000 1.080 183 H CA -0.541 55.234 56.048 -0.455 0.000 1.301 183 H CB 1.752 30.933 29.762 -0.967 0.000 1.425 183 H HN 0.835 nan 8.280 nan 0.000 0.471 184 C N 1.449 120.747 119.300 -0.003 0.000 3.098 184 C HA 0.203 4.661 4.460 -0.003 0.000 0.265 184 C C 0.594 175.728 174.990 0.239 0.000 1.572 184 C CA -0.791 58.339 59.018 0.187 0.000 1.788 184 C CB -0.783 27.081 27.740 0.208 0.000 2.982 184 C HN 0.779 nan 8.230 nan 0.000 0.532 185 E N 1.713 122.061 120.200 0.247 0.000 2.301 185 E HA 0.612 4.960 4.350 -0.003 0.000 0.275 185 E C 0.197 176.961 176.600 0.273 0.000 1.030 185 E CA 0.438 56.971 56.400 0.221 0.000 0.852 185 E CB 1.664 31.454 29.700 0.150 0.000 1.060 185 E HN 1.142 nan 8.360 nan 0.000 0.401 186 G N 1.674 110.560 108.800 0.143 0.000 2.353 186 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.424 186 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.424 186 G C -1.349 173.578 174.900 0.045 0.000 1.320 186 G CA -0.635 44.511 45.100 0.077 0.000 0.995 186 G HN 0.602 nan 8.290 nan 0.000 0.580 187 E N 0.748 120.955 120.200 0.012 0.000 2.344 187 E HA 0.543 4.891 4.350 -0.003 0.000 0.270 187 E C -1.849 174.744 176.600 -0.011 0.000 1.021 187 E CA -0.953 55.446 56.400 -0.002 0.000 0.887 187 E CB 0.561 30.253 29.700 -0.013 0.000 0.997 187 E HN 0.332 nan 8.360 nan 0.000 0.429 188 P HA 0.001 nan 4.420 nan 0.000 0.266 188 P C -0.546 176.724 177.300 -0.050 0.000 1.195 188 P CA 0.274 63.348 63.100 -0.042 0.000 0.768 188 P CB 0.370 32.030 31.700 -0.066 0.000 0.838 189 I N 2.503 123.038 120.570 -0.058 0.000 2.588 189 I HA 0.016 4.184 4.170 -0.003 0.000 0.283 189 I C 1.089 177.164 176.117 -0.070 0.000 1.119 189 I CA 0.050 61.315 61.300 -0.058 0.000 1.419 189 I CB 0.203 38.170 38.000 -0.055 0.000 1.394 189 I HN 0.148 nan 8.210 nan 0.000 0.562 190 K N 5.524 125.889 120.400 -0.059 0.000 2.368 190 K HA 0.060 4.378 4.320 -0.003 0.000 0.282 190 K C 0.964 177.526 176.600 -0.063 0.000 1.035 190 K CA -0.381 55.870 56.287 -0.059 0.000 0.973 190 K CB 0.933 33.405 32.500 -0.048 0.000 0.957 190 K HN 0.392 nan 8.250 nan 0.000 0.474 191 R N 3.247 123.705 120.500 -0.070 0.000 2.091 191 R HA -0.199 4.139 4.340 -0.003 0.000 0.238 191 R C 1.131 177.398 176.300 -0.055 0.000 1.136 191 R CA 1.943 58.002 56.100 -0.069 0.000 0.959 191 R CB -0.069 30.188 30.300 -0.072 0.000 0.856 191 R HN 0.703 nan 8.270 nan 0.000 0.437 192 E N 0.005 120.176 120.200 -0.049 0.000 2.130 192 E HA -0.208 4.140 4.350 -0.003 0.000 0.196 192 E C 1.451 178.025 176.600 -0.042 0.000 0.998 192 E CA 1.496 57.870 56.400 -0.043 0.000 0.806 192 E CB -0.183 29.494 29.700 -0.039 0.000 0.738 192 E HN 0.475 nan 8.360 nan 0.000 0.459 193 D N 0.426 120.800 120.400 -0.043 0.000 2.144 193 D HA -0.118 4.520 4.640 -0.003 0.000 0.200 193 D C 1.843 178.117 176.300 -0.043 0.000 0.978 193 D CA 0.844 54.819 54.000 -0.042 0.000 0.833 193 D CB -0.026 40.749 40.800 -0.041 0.000 0.961 193 D HN 0.111 nan 8.370 nan 0.000 0.470 194 E N 0.598 120.771 120.200 -0.045 0.000 2.170 194 E HA -0.062 4.286 4.350 -0.003 0.000 0.191 194 E C 1.987 178.563 176.600 -0.041 0.000 0.981 194 E CA 0.357 56.732 56.400 -0.042 0.000 0.830 194 E CB 0.035 29.707 29.700 -0.046 0.000 0.775 194 E HN 0.348 nan 8.360 nan 0.000 0.470 195 E N 1.043 121.217 120.200 -0.043 0.000 2.051 195 E HA -0.210 4.138 4.350 -0.003 0.000 0.192 195 E C 2.003 178.577 176.600 -0.043 0.000 0.991 195 E CA 0.783 57.158 56.400 -0.041 0.000 0.799 195 E CB -0.108 29.568 29.700 -0.040 0.000 0.748 195 E HN 0.423 nan 8.360 nan 0.000 0.449 196 E N 0.724 120.898 120.200 -0.044 0.000 2.070 196 E HA -0.206 4.142 4.350 -0.003 0.000 0.197 196 E C 2.171 178.740 176.600 -0.053 0.000 1.004 196 E CA 1.563 57.934 56.400 -0.047 0.000 0.805 196 E CB -0.056 29.617 29.700 -0.046 0.000 0.744 196 E HN 0.084 nan 8.360 nan 0.000 0.451 197 S N 0.081 115.751 115.700 -0.049 0.000 2.343 197 S HA -0.194 4.274 4.470 -0.003 0.000 0.219 197 S C 2.110 176.680 174.600 -0.050 0.000 1.033 197 S CA 1.312 59.481 58.200 -0.050 0.000 1.014 197 S CB -0.486 62.690 63.200 -0.040 0.000 0.915 197 S HN 0.369 nan 8.310 nan 0.000 0.435 198 L N 2.308 123.506 121.223 -0.042 0.000 2.051 198 L HA -0.109 4.229 4.340 -0.003 0.000 0.214 198 L C 1.375 178.217 176.870 -0.047 0.000 1.076 198 L CA 1.819 56.636 54.840 -0.038 0.000 0.758 198 L CB -0.511 41.528 42.059 -0.033 0.000 0.890 198 L HN 0.395 nan 8.230 nan 0.000 0.433 199 N N -0.201 118.468 118.700 -0.053 0.000 2.295 199 N HA 0.020 4.758 4.740 -0.003 0.000 0.221 199 N C -0.184 175.280 175.510 -0.075 0.000 1.129 199 N CA 0.018 53.032 53.050 -0.062 0.000 0.836 199 N CB 0.003 38.455 38.487 -0.058 0.000 1.040 199 N HN 0.362 nan 8.380 nan 0.000 0.494 200 E N 0.877 121.029 120.200 -0.080 0.000 2.437 200 E HA 0.020 4.368 4.350 -0.003 0.000 0.263 200 E C 0.204 176.734 176.600 -0.116 0.000 1.030 200 E CA 0.076 56.416 56.400 -0.101 0.000 0.934 200 E CB 1.562 31.197 29.700 -0.109 0.000 0.943 200 E HN -0.108 nan 8.360 nan 0.000 0.444 201 V N 2.222 122.054 119.914 -0.136 0.000 2.637 201 V HA 0.352 4.470 4.120 -0.003 0.000 0.296 201 V C 0.945 176.928 176.094 -0.185 0.000 1.046 201 V CA 0.394 62.609 62.300 -0.142 0.000 1.066 201 V CB 1.145 32.886 31.823 -0.138 0.000 0.968 201 V HN 0.737 nan 8.190 nan 0.000 0.483 202 G N 2.020 110.722 108.800 -0.162 0.000 3.140 202 G HA2 0.447 4.405 3.960 -0.003 0.000 0.271 202 G HA3 0.447 4.405 3.960 -0.003 0.000 0.271 202 G C -0.245 174.571 174.900 -0.139 0.000 1.370 202 G CA -0.366 44.602 45.100 -0.220 0.000 1.014 202 G HN 0.468 nan 8.290 nan 0.000 0.541 203 Y N -0.061 120.215 120.300 -0.039 0.000 2.352 203 Y HA -0.015 4.533 4.550 -0.003 0.000 0.292 203 Y C 2.449 178.338 175.900 -0.019 0.000 1.136 203 Y CA 1.046 59.132 58.100 -0.024 0.000 1.227 203 Y CB 0.023 38.477 38.460 -0.011 0.000 0.991 203 Y HN 0.319 nan 8.280 nan 0.000 0.545 204 D N -0.306 120.160 120.400 0.109 0.000 2.264 204 D HA -0.128 4.510 4.640 -0.003 0.000 0.208 204 D C 0.969 177.283 176.300 0.023 0.000 0.966 204 D CA 1.071 55.104 54.000 0.054 0.000 0.864 204 D CB -0.220 40.596 40.800 0.026 0.000 0.933 204 D HN 0.444 nan 8.370 nan 0.000 0.499 205 D N 0.135 120.538 120.400 0.004 0.000 2.328 205 D HA 0.047 4.685 4.640 -0.003 0.000 0.226 205 D C 0.482 176.792 176.300 0.016 0.000 1.066 205 D CA 0.153 54.138 54.000 -0.025 0.000 0.861 205 D CB 1.025 41.783 40.800 -0.070 0.000 0.912 205 D HN 0.276 nan 8.370 nan 0.000 0.521 206 I N 1.207 121.811 120.570 0.056 0.000 2.355 206 I HA 0.328 4.496 4.170 -0.003 0.000 0.288 206 I C 0.700 176.855 176.117 0.063 0.000 0.999 206 I CA -0.727 60.617 61.300 0.073 0.000 1.163 206 I CB 1.864 39.925 38.000 0.102 0.000 1.316 206 I HN -0.252 nan 8.210 nan 0.000 0.454 207 G N 2.795 111.633 108.800 0.064 0.000 2.400 207 G HA2 0.515 4.473 3.960 -0.003 0.000 0.333 207 G HA3 0.515 4.473 3.960 -0.003 0.000 0.333 207 G C 0.705 175.626 174.900 0.036 0.000 1.143 207 G CA -0.179 44.952 45.100 0.050 0.000 0.914 207 G HN 0.996 nan 8.290 nan 0.000 0.480 208 G N -0.992 107.821 108.800 0.022 0.000 2.153 208 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.252 208 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.252 208 G C 0.618 175.521 174.900 0.004 0.000 0.994 208 G CA 0.582 45.689 45.100 0.011 0.000 0.698 208 G HN 1.125 nan 8.290 nan 0.000 0.521 209 C N -0.301 119.002 119.300 0.005 0.000 2.969 209 C HA 0.401 4.859 4.460 -0.003 0.000 0.260 209 C C 2.112 177.092 174.990 -0.016 0.000 1.618 209 C CA 0.109 59.125 59.018 -0.004 0.000 1.774 209 C CB -0.436 27.307 27.740 0.006 0.000 3.063 209 C HN 0.666 nan 8.230 nan 0.000 0.506 210 R N 2.090 122.581 120.500 -0.015 0.000 2.094 210 R HA -0.161 4.177 4.340 -0.003 0.000 0.239 210 R C 2.064 178.344 176.300 -0.032 0.000 1.137 210 R CA 1.665 57.750 56.100 -0.025 0.000 0.943 210 R CB -0.051 30.240 30.300 -0.015 0.000 0.850 210 R HN 0.474 nan 8.270 nan 0.000 0.433 211 K N -0.142 120.245 120.400 -0.022 0.000 2.103 211 K HA -0.213 4.105 4.320 -0.003 0.000 0.207 211 K C 2.217 178.803 176.600 -0.023 0.000 1.048 211 K CA 1.928 58.203 56.287 -0.019 0.000 0.930 211 K CB -0.028 32.465 32.500 -0.012 0.000 0.716 211 K HN 0.313 nan 8.250 nan 0.000 0.444 212 Q N 0.463 120.246 119.800 -0.028 0.000 2.187 212 Q HA 0.029 4.367 4.340 -0.003 0.000 0.199 212 Q C 2.012 177.991 176.000 -0.035 0.000 0.957 212 Q CA 0.690 56.477 55.803 -0.026 0.000 0.857 212 Q CB 0.009 28.730 28.738 -0.029 0.000 0.929 212 Q HN 0.219 nan 8.270 nan 0.000 0.453 213 L N -0.039 121.144 121.223 -0.065 0.000 2.141 213 L HA -0.124 4.214 4.340 -0.003 0.000 0.209 213 L C 2.259 179.039 176.870 -0.150 0.000 1.094 213 L CA 0.950 55.703 54.840 -0.146 0.000 0.763 213 L CB -0.534 41.387 42.059 -0.229 0.000 0.908 213 L HN 0.243 nan 8.230 nan 0.000 0.437 214 A N -0.503 122.262 122.820 -0.091 0.000 1.897 214 A HA -0.211 4.107 4.320 -0.003 0.000 0.215 214 A C 2.224 179.796 177.584 -0.020 0.000 1.181 214 A CA 1.185 53.188 52.037 -0.056 0.000 0.620 214 A CB -0.389 18.590 19.000 -0.034 0.000 0.821 214 A HN 0.403 nan 8.150 nan 0.000 0.443 215 Q N -0.528 119.266 119.800 -0.010 0.000 2.096 215 Q HA -0.162 4.176 4.340 -0.003 0.000 0.204 215 Q C 1.983 177.997 176.000 0.023 0.000 0.982 215 Q CA 1.730 57.542 55.803 0.014 0.000 0.850 215 Q CB -0.330 28.417 28.738 0.015 0.000 0.901 215 Q HN 0.750 nan 8.270 nan 0.000 0.422 216 I N 0.437 121.013 120.570 0.011 0.000 2.252 216 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 216 I C 2.121 178.262 176.117 0.040 0.000 1.102 216 I CA 1.082 62.404 61.300 0.038 0.000 1.385 216 I CB -0.139 37.895 38.000 0.057 0.000 1.064 216 I HN 0.111 nan 8.210 nan 0.000 0.414 217 K N 0.759 121.157 120.400 -0.003 0.000 2.148 217 K HA -0.217 4.101 4.320 -0.003 0.000 0.204 217 K C 1.939 178.580 176.600 0.067 0.000 1.050 217 K CA 1.675 57.975 56.287 0.022 0.000 0.942 217 K CB -0.170 32.314 32.500 -0.027 0.000 0.724 217 K HN 0.526 nan 8.250 nan 0.000 0.446 218 E N 0.510 120.750 120.200 0.067 0.000 2.216 218 E HA -0.111 4.237 4.350 -0.003 0.000 0.192 218 E C 1.733 178.409 176.600 0.126 0.000 0.988 218 E CA 0.796 57.263 56.400 0.112 0.000 0.834 218 E CB 0.008 29.763 29.700 0.093 0.000 0.772 218 E HN 0.234 nan 8.360 nan 0.000 0.479 219 M N 0.314 119.959 119.600 0.075 0.000 2.492 219 M HA 0.111 4.589 4.480 -0.003 0.000 0.255 219 M C 1.359 177.662 176.300 0.006 0.000 1.139 219 M CA 0.141 55.465 55.300 0.041 0.000 1.096 219 M CB 1.180 33.803 32.600 0.039 0.000 1.360 219 M HN 0.019 nan 8.290 nan 0.000 0.480 220 V N -1.066 118.870 119.914 0.038 0.000 3.097 220 V HA 0.040 4.158 4.120 -0.003 0.000 0.223 220 V C 1.852 177.975 176.094 0.049 0.000 1.199 220 V CA 0.822 63.148 62.300 0.043 0.000 1.260 220 V CB -0.146 31.735 31.823 0.097 0.000 1.155 220 V HN 0.183 nan 8.190 nan 0.000 0.509 221 E N 0.621 120.872 120.200 0.085 0.000 2.072 221 E HA -0.185 4.163 4.350 -0.003 0.000 0.191 221 E C 1.935 178.585 176.600 0.082 0.000 0.985 221 E CA 1.330 57.786 56.400 0.094 0.000 0.801 221 E CB -0.233 29.539 29.700 0.119 0.000 0.750 221 E HN 0.361 nan 8.360 nan 0.000 0.452 222 L N 0.992 122.285 121.223 0.116 0.000 2.027 222 L HA -0.003 4.335 4.340 -0.003 0.000 0.206 222 L C -1.105 175.879 176.870 0.190 0.000 1.074 222 L CA 1.726 56.693 54.840 0.212 0.000 0.745 222 L CB -1.014 41.227 42.059 0.304 0.000 0.898 222 L HN 0.162 nan 8.230 nan 0.000 0.433 223 P HA -0.127 nan 4.420 nan 0.000 0.226 223 P C 2.012 179.239 177.300 -0.123 0.000 1.153 223 P CA 1.322 64.165 63.100 -0.429 0.000 0.777 223 P CB 0.068 31.290 31.700 -0.795 0.000 0.794 224 L N -1.189 120.016 121.223 -0.031 0.000 2.209 224 L HA 0.074 4.412 4.340 -0.003 0.000 0.207 224 L C 2.939 179.815 176.870 0.011 0.000 1.094 224 L CA 0.838 55.696 54.840 0.030 0.000 0.790 224 L CB -0.319 41.765 42.059 0.042 0.000 0.932 224 L HN -0.093 nan 8.230 nan 0.000 0.447 225 R N -1.090 119.387 120.500 -0.039 0.000 2.075 225 R HA 0.017 4.355 4.340 -0.003 0.000 0.220 225 R C 0.499 176.609 176.300 -0.317 0.000 1.118 225 R CA 0.681 56.654 56.100 -0.212 0.000 0.986 225 R CB 0.403 30.526 30.300 -0.294 0.000 0.884 225 R HN 0.264 nan 8.270 nan 0.000 0.439 226 H N 0.399 119.561 119.070 0.153 0.000 2.328 226 H HA 0.210 4.764 4.556 -0.003 0.000 0.230 226 H C -1.991 173.505 175.328 0.279 0.000 1.481 226 H CA -2.057 54.102 56.048 0.185 0.000 1.306 226 H CB 1.385 31.253 29.762 0.176 0.000 1.531 226 H HN 0.286 nan 8.280 nan 0.000 0.533 227 P HA -0.108 nan 4.420 nan 0.000 0.220 227 P C 1.530 179.027 177.300 0.327 0.000 1.148 227 P CA 0.854 64.136 63.100 0.303 0.000 0.803 227 P CB 0.361 32.243 31.700 0.305 0.000 0.782 228 A N 0.335 123.312 122.820 0.262 0.000 1.908 228 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 228 A C 2.191 179.872 177.584 0.162 0.000 1.181 228 A CA 1.527 53.675 52.037 0.185 0.000 0.627 228 A CB -1.653 17.432 19.000 0.143 0.000 0.818 228 A HN 0.169 nan 8.150 nan 0.000 0.445 229 L N -1.263 120.070 121.223 0.183 0.000 2.043 229 L HA -0.140 4.198 4.340 -0.003 0.000 0.212 229 L C 2.125 178.936 176.870 -0.097 0.000 1.075 229 L CA 2.015 56.860 54.840 0.008 0.000 0.752 229 L CB -0.862 41.166 42.059 -0.052 0.000 0.891 229 L HN 0.387 nan 8.230 nan 0.000 0.432 230 F N -0.430 119.554 119.950 0.058 0.000 2.234 230 F HA -0.053 4.472 4.527 -0.003 0.000 0.296 230 F C 2.358 178.179 175.800 0.035 0.000 1.089 230 F CA 1.011 59.036 58.000 0.042 0.000 1.343 230 F CB -0.610 38.414 39.000 0.040 0.000 1.040 230 F HN -0.016 nan 8.300 nan 0.000 0.498 231 K N 0.444 120.974 120.400 0.217 0.000 2.009 231 K HA -0.180 4.138 4.320 -0.003 0.000 0.210 231 K C 2.377 179.023 176.600 0.077 0.000 1.049 231 K CA 1.365 57.730 56.287 0.129 0.000 0.929 231 K CB -0.618 31.954 32.500 0.120 0.000 0.714 231 K HN 0.216 nan 8.250 nan 0.000 0.440 232 A N 1.402 124.256 122.820 0.057 0.000 1.892 232 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 232 A C 2.087 179.675 177.584 0.008 0.000 1.188 232 A CA 1.590 53.641 52.037 0.023 0.000 0.631 232 A CB -0.536 18.466 19.000 0.003 0.000 0.822 232 A HN 0.383 nan 8.150 nan 0.000 0.447 233 I N -1.674 118.891 120.570 -0.009 0.000 3.419 233 I HA 0.203 4.371 4.170 -0.003 0.000 0.286 233 I C 1.191 177.315 176.117 0.012 0.000 1.268 233 I CA 0.918 62.208 61.300 -0.017 0.000 1.414 233 I CB 0.018 37.982 38.000 -0.060 0.000 1.074 233 I HN 0.513 nan 8.210 nan 0.000 0.457 234 G N 1.502 110.324 108.800 0.037 0.000 2.203 234 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.231 234 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.231 234 G C -0.307 174.634 174.900 0.068 0.000 1.058 234 G CA 0.221 45.351 45.100 0.050 0.000 0.781 234 G HN 0.299 nan 8.290 nan 0.000 0.496 235 V N -0.277 119.698 119.914 0.102 0.000 2.638 235 V HA 0.683 4.801 4.120 -0.003 0.000 0.306 235 V C 0.027 176.221 176.094 0.167 0.000 1.052 235 V CA -1.159 61.219 62.300 0.129 0.000 0.885 235 V CB 1.613 33.517 31.823 0.135 0.000 0.999 235 V HN 0.287 nan 8.190 nan 0.000 0.424 236 K N 7.737 128.199 120.400 0.104 0.000 2.276 236 K HA 0.453 4.771 4.320 -0.003 0.000 0.285 236 K C -2.386 174.223 176.600 0.014 0.000 1.062 236 K CA -1.397 54.916 56.287 0.042 0.000 0.918 236 K CB 1.121 33.628 32.500 0.012 0.000 1.055 236 K HN 0.547 nan 8.250 nan 0.000 0.477 237 P HA 0.191 nan 4.420 nan 0.000 0.275 237 P C -2.605 174.604 177.300 -0.151 0.000 1.228 237 P CA -1.369 61.657 63.100 -0.123 0.000 0.786 237 P CB 0.026 31.462 31.700 -0.442 0.000 0.927 238 P HA 0.075 nan 4.420 nan 0.000 0.267 238 P C 0.771 177.968 177.300 -0.171 0.000 1.200 238 P CA 0.021 63.015 63.100 -0.176 0.000 0.772 238 P CB 0.395 32.019 31.700 -0.127 0.000 0.855 239 R N 1.404 121.785 120.500 -0.199 0.000 2.437 239 R HA 0.310 4.648 4.340 -0.003 0.000 0.257 239 R C 0.187 176.360 176.300 -0.211 0.000 0.927 239 R CA -0.117 55.870 56.100 -0.188 0.000 1.078 239 R CB 0.260 30.447 30.300 -0.188 0.000 1.161 239 R HN 0.471 nan 8.270 nan 0.000 0.529 240 G N 1.599 110.269 108.800 -0.218 0.000 2.737 240 G HA2 0.580 4.538 3.960 -0.003 0.000 0.290 240 G HA3 0.580 4.538 3.960 -0.003 0.000 0.290 240 G C -1.455 173.473 174.900 0.046 0.000 1.482 240 G CA -0.537 44.403 45.100 -0.267 0.000 1.017 240 G HN 0.067 nan 8.290 nan 0.000 0.529 241 I N 2.274 122.954 120.570 0.183 0.000 2.410 241 I HA 0.325 4.493 4.170 -0.003 0.000 0.286 241 I C -0.607 175.607 176.117 0.162 0.000 1.009 241 I CA -0.738 60.654 61.300 0.155 0.000 1.111 241 I CB 2.121 40.162 38.000 0.068 0.000 1.262 241 I HN 0.344 nan 8.210 nan 0.000 0.443 242 L N 7.812 129.115 121.223 0.134 0.000 2.265 242 L HA 0.533 4.871 4.340 -0.003 0.000 0.289 242 L C -0.763 176.151 176.870 0.073 0.000 1.033 242 L CA -0.149 54.694 54.840 0.005 0.000 0.814 242 L CB 0.508 42.551 42.059 -0.027 0.000 1.203 242 L HN 0.386 nan 8.230 nan 0.000 0.423 243 L N 6.574 127.802 121.223 0.007 0.000 2.290 243 L HA 0.401 4.739 4.340 -0.003 0.000 0.284 243 L C -0.652 176.271 176.870 0.089 0.000 1.078 243 L CA -0.695 54.166 54.840 0.034 0.000 0.815 243 L CB 0.256 42.352 42.059 0.062 0.000 1.162 243 L HN 0.662 nan 8.230 nan 0.000 0.435 244 Y N 0.892 121.192 120.300 -0.000 0.000 2.581 244 Y HA 0.967 5.515 4.550 -0.003 0.000 0.345 244 Y C -0.093 175.813 175.900 0.010 0.000 1.036 244 Y CA -0.895 57.202 58.100 -0.005 0.000 1.042 244 Y CB 2.172 40.620 38.460 -0.020 0.000 1.289 244 Y HN 0.722 nan 8.280 nan 0.000 0.471 245 G N 0.784 109.657 108.800 0.120 0.000 2.336 245 G HA2 0.375 4.333 3.960 -0.003 0.000 0.300 245 G HA3 0.375 4.333 3.960 -0.003 0.000 0.300 245 G C -3.528 171.412 174.900 0.067 0.000 1.375 245 G CA -1.093 44.038 45.100 0.051 0.000 0.885 245 G HN 0.553 nan 8.290 nan 0.000 0.599 246 P HA 0.353 nan 4.420 nan 0.000 0.273 246 P C -2.675 174.636 177.300 0.018 0.000 1.250 246 P CA -1.056 62.063 63.100 0.030 0.000 0.793 246 P CB -0.279 31.430 31.700 0.014 0.000 1.011 247 P HA 0.013 nan 4.420 nan 0.000 0.265 247 P C 0.960 178.260 177.300 -0.000 0.000 1.187 247 P CA 1.552 64.657 63.100 0.009 0.000 0.766 247 P CB -0.360 31.341 31.700 0.002 0.000 0.820 248 G N 2.055 110.858 108.800 0.005 0.000 2.153 248 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.252 248 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.252 248 G C 0.759 175.658 174.900 -0.001 0.000 0.994 248 G CA 0.650 45.750 45.100 -0.001 0.000 0.698 248 G HN 0.624 nan 8.290 nan 0.000 0.521 249 T N -2.848 111.708 114.554 0.004 0.000 3.081 249 T HA 0.451 4.799 4.350 -0.003 0.000 0.250 249 T C 2.032 176.741 174.700 0.014 0.000 1.100 249 T CA 1.350 63.451 62.100 0.001 0.000 1.038 249 T CB 0.571 69.433 68.868 -0.010 0.000 0.962 249 T HN 2.119 nan 8.240 nan 0.000 0.516 250 G N 1.381 110.197 108.800 0.026 0.000 2.143 250 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.175 250 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.175 250 G C 0.676 175.606 174.900 0.050 0.000 1.004 250 G CA 0.122 45.245 45.100 0.038 0.000 0.671 250 G HN 0.474 nan 8.290 nan 0.000 0.512 251 K N -0.278 120.159 120.400 0.062 0.000 2.002 251 K HA -0.050 4.268 4.320 -0.003 0.000 0.209 251 K C 2.564 179.227 176.600 0.105 0.000 1.048 251 K CA 1.893 58.251 56.287 0.118 0.000 0.930 251 K CB -0.292 32.288 32.500 0.134 0.000 0.714 251 K HN 0.292 nan 8.250 nan 0.000 0.438 252 T N 2.072 116.653 114.554 0.045 0.000 2.737 252 T HA -0.118 4.230 4.350 -0.003 0.000 0.265 252 T C 1.792 176.433 174.700 -0.099 0.000 1.038 252 T CA 0.927 62.999 62.100 -0.047 0.000 1.144 252 T CB -0.263 68.594 68.868 -0.019 0.000 0.866 252 T HN 0.073 nan 8.240 nan 0.000 0.434 253 L N 1.179 122.379 121.223 -0.039 0.000 2.021 253 L HA -0.111 4.227 4.340 -0.003 0.000 0.215 253 L C 2.174 179.011 176.870 -0.054 0.000 1.074 253 L CA 1.687 56.503 54.840 -0.040 0.000 0.760 253 L CB -0.625 41.441 42.059 0.013 0.000 0.889 253 L HN 0.293 nan 8.230 nan 0.000 0.433 254 I N -0.813 119.757 120.570 -0.001 0.000 2.208 254 I HA -0.339 3.829 4.170 -0.003 0.000 0.245 254 I C 2.569 178.664 176.117 -0.036 0.000 1.097 254 I CA 1.220 62.554 61.300 0.056 0.000 1.363 254 I CB -0.629 37.454 38.000 0.138 0.000 1.051 254 I HN 0.406 nan 8.210 nan 0.000 0.413 255 A N 0.783 123.461 122.820 -0.236 0.000 1.902 255 A HA -0.197 4.121 4.320 -0.003 0.000 0.217 255 A C 2.368 179.667 177.584 -0.476 0.000 1.181 255 A CA 1.358 53.032 52.037 -0.604 0.000 0.623 255 A CB -0.434 17.742 19.000 -1.372 0.000 0.818 255 A HN 0.245 nan 8.150 nan 0.000 0.443 256 R N -0.235 120.049 120.500 -0.362 0.000 2.083 256 R HA -0.118 4.220 4.340 -0.003 0.000 0.237 256 R C 2.438 178.513 176.300 -0.375 0.000 1.137 256 R CA 1.529 57.423 56.100 -0.343 0.000 0.951 256 R CB -1.359 28.806 30.300 -0.225 0.000 0.851 256 R HN 0.539 nan 8.270 nan 0.000 0.434 257 A N 0.761 123.403 122.820 -0.297 0.000 1.877 257 A HA -0.118 4.201 4.320 -0.003 0.000 0.216 257 A C 2.559 179.811 177.584 -0.554 0.000 1.186 257 A CA 1.742 53.549 52.037 -0.384 0.000 0.620 257 A CB -0.662 18.199 19.000 -0.230 0.000 0.822 257 A HN 0.107 nan 8.150 nan 0.000 0.443 258 V N -0.095 119.609 119.914 -0.350 0.000 2.261 258 V HA -0.256 3.862 4.120 -0.003 0.000 0.246 258 V C 3.088 178.879 176.094 -0.505 0.000 1.047 258 V CA 1.954 64.114 62.300 -0.234 0.000 1.015 258 V CB -1.362 30.529 31.823 0.113 0.000 0.642 258 V HN 0.633 nan 8.190 nan 0.000 0.446 259 A N 0.605 122.810 122.820 -1.026 0.000 1.927 259 A HA -0.283 4.035 4.320 -0.003 0.000 0.220 259 A C 1.963 179.174 177.584 -0.622 0.000 1.185 259 A CA 2.430 53.640 52.037 -1.378 0.000 0.639 259 A CB -0.644 17.484 19.000 -1.453 0.000 0.820 259 A HN 0.635 nan 8.150 nan 0.000 0.451 260 N N -0.832 117.576 118.700 -0.487 0.000 2.422 260 N HA -0.005 4.733 4.740 -0.003 0.000 0.181 260 N C 1.218 176.555 175.510 -0.287 0.000 1.080 260 N CA 0.757 53.609 53.050 -0.331 0.000 0.893 260 N CB 0.067 38.379 38.487 -0.291 0.000 0.973 260 N HN 0.581 nan 8.380 nan 0.000 0.456 261 E N 0.001 119.987 120.200 -0.356 0.000 2.290 261 E HA 0.026 4.374 4.350 -0.003 0.000 0.197 261 E C 0.607 177.140 176.600 -0.111 0.000 0.948 261 E CA 0.121 56.349 56.400 -0.287 0.000 0.895 261 E CB -0.019 29.330 29.700 -0.585 0.000 0.865 261 E HN 0.040 nan 8.360 nan 0.000 0.486 262 T N -0.282 114.222 114.554 -0.083 0.000 2.903 262 T HA 0.167 4.515 4.350 -0.003 0.000 0.314 262 T C 1.201 175.923 174.700 0.036 0.000 1.078 262 T CA 0.472 62.593 62.100 0.035 0.000 1.114 262 T CB 1.146 70.074 68.868 0.099 0.000 0.987 262 T HN 0.156 nan 8.240 nan 0.000 0.548 263 G N 1.970 110.806 108.800 0.061 0.000 2.712 263 G HA2 0.417 4.375 3.960 -0.003 0.000 0.212 263 G HA3 0.417 4.375 3.960 -0.003 0.000 0.212 263 G C 0.600 175.548 174.900 0.081 0.000 1.142 263 G CA 0.418 45.552 45.100 0.057 0.000 0.789 263 G HN 0.993 nan 8.290 nan 0.000 0.535 264 A N -0.088 122.798 122.820 0.110 0.000 2.296 264 A HA 0.592 4.910 4.320 -0.003 0.000 0.264 264 A C -0.356 177.359 177.584 0.218 0.000 1.097 264 A CA -0.732 51.399 52.037 0.157 0.000 0.811 264 A CB 0.365 19.462 19.000 0.163 0.000 1.072 264 A HN 0.222 nan 8.150 nan 0.000 0.495 265 F N 0.000 120.009 119.950 0.098 0.000 2.563 265 F HA 0.414 4.939 4.527 -0.003 0.000 0.363 265 F C -0.462 175.460 175.800 0.202 0.000 1.123 265 F CA 0.219 58.294 58.000 0.125 0.000 1.307 265 F CB 0.211 39.266 39.000 0.091 0.000 1.115 265 F HN 0.375 nan 8.300 nan 0.000 0.592 266 F N 7.319 126.904 119.950 -0.608 0.000 2.518 266 F HA 0.468 4.993 4.527 -0.003 0.000 0.323 266 F C -1.957 173.505 175.800 -0.563 0.000 1.129 266 F CA -1.036 56.735 58.000 -0.383 0.000 0.920 266 F CB 1.025 39.885 39.000 -0.233 0.000 1.160 266 F HN 0.323 nan 8.300 nan 0.000 0.440 267 F N 7.777 127.305 119.950 -0.703 0.000 2.499 267 F HA 0.540 5.065 4.527 -0.003 0.000 0.333 267 F C -1.695 173.838 175.800 -0.446 0.000 1.138 267 F CA -1.107 56.635 58.000 -0.430 0.000 0.945 267 F CB 1.310 40.192 39.000 -0.196 0.000 1.181 267 F HN 0.402 nan 8.300 nan 0.000 0.435 268 L N 7.316 128.441 121.223 -0.164 0.000 2.290 268 L HA 0.571 4.909 4.340 -0.003 0.000 0.284 268 L C -1.078 175.906 176.870 0.190 0.000 1.078 268 L CA 0.071 54.937 54.840 0.043 0.000 0.815 268 L CB 0.500 42.620 42.059 0.101 0.000 1.162 268 L HN 0.519 nan 8.230 nan 0.000 0.435 269 I N 5.450 126.163 120.570 0.238 0.000 2.382 269 I HA 0.308 4.476 4.170 -0.003 0.000 0.286 269 I C -0.304 175.928 176.117 0.191 0.000 1.002 269 I CA -0.473 60.970 61.300 0.238 0.000 1.135 269 I CB 1.226 39.355 38.000 0.215 0.000 1.288 269 I HN 0.598 nan 8.210 nan 0.000 0.448 270 N N 4.569 123.359 118.700 0.149 0.000 2.419 270 N HA 0.182 4.920 4.740 -0.003 0.000 0.264 270 N C 0.917 176.489 175.510 0.104 0.000 1.031 270 N CA 0.123 53.245 53.050 0.120 0.000 0.951 270 N CB 2.225 40.763 38.487 0.083 0.000 1.101 270 N HN 0.831 nan 8.380 nan 0.000 0.488 271 G N 4.934 113.793 108.800 0.097 0.000 2.628 271 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.217 271 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.217 271 G C -0.971 173.967 174.900 0.063 0.000 1.240 271 G CA 0.723 45.868 45.100 0.076 0.000 0.792 271 G HN 0.529 nan 8.290 nan 0.000 0.593 272 P HA -0.065 nan 4.420 nan 0.000 0.217 272 P C 1.542 178.869 177.300 0.046 0.000 1.148 272 P CA 1.534 64.660 63.100 0.044 0.000 0.828 272 P CB 0.002 31.724 31.700 0.037 0.000 0.783 273 E N -0.497 119.735 120.200 0.054 0.000 2.072 273 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 273 E C 1.857 178.493 176.600 0.061 0.000 0.985 273 E CA 0.933 57.366 56.400 0.055 0.000 0.801 273 E CB -0.293 29.442 29.700 0.059 0.000 0.750 273 E HN 0.023 nan 8.360 nan 0.000 0.452 274 I N 0.984 121.598 120.570 0.073 0.000 2.226 274 I HA -0.245 3.923 4.170 -0.003 0.000 0.245 274 I C 2.255 178.405 176.117 0.055 0.000 1.100 274 I CA 1.084 62.427 61.300 0.072 0.000 1.374 274 I CB -0.835 37.215 38.000 0.084 0.000 1.057 274 I HN 0.328 nan 8.210 nan 0.000 0.413 275 M N 0.514 120.143 119.600 0.049 0.000 2.460 275 M HA -0.083 4.395 4.480 -0.003 0.000 0.263 275 M C 2.295 178.615 176.300 0.034 0.000 1.071 275 M CA 1.187 56.510 55.300 0.039 0.000 1.096 275 M CB -1.537 31.085 32.600 0.037 0.000 1.408 275 M HN 0.362 nan 8.290 nan 0.000 0.463 276 S N -1.112 114.609 115.700 0.035 0.000 2.562 276 S HA 0.067 4.535 4.470 -0.003 0.000 0.221 276 S C 0.930 175.548 174.600 0.029 0.000 0.975 276 S CA -0.074 58.144 58.200 0.030 0.000 0.918 276 S CB 0.288 63.506 63.200 0.029 0.000 0.772 276 S HN 0.164 nan 8.310 nan 0.000 0.531 277 K N 1.293 121.713 120.400 0.033 0.000 2.098 277 K HA 0.419 4.737 4.320 -0.003 0.000 0.244 277 K C 0.286 176.902 176.600 0.027 0.000 1.014 277 K CA -0.674 55.633 56.287 0.033 0.000 0.917 277 K CB 0.500 33.024 32.500 0.040 0.000 1.072 277 K HN 0.257 nan 8.250 nan 0.000 0.477 278 L N 1.315 122.553 121.223 0.025 0.000 2.483 278 L HA 0.005 4.343 4.340 -0.003 0.000 0.275 278 L C 0.698 177.581 176.870 0.021 0.000 1.220 278 L CA -0.321 54.531 54.840 0.021 0.000 0.833 278 L CB 0.205 42.275 42.059 0.019 0.000 1.102 278 L HN 0.652 nan 8.230 nan 0.000 0.490 279 A N 1.958 124.789 122.820 0.018 0.000 2.548 279 A HA 0.385 4.703 4.320 -0.003 0.000 0.247 279 A C 1.190 178.783 177.584 0.015 0.000 1.067 279 A CA 0.650 52.697 52.037 0.016 0.000 0.757 279 A CB -0.290 18.718 19.000 0.014 0.000 0.996 279 A HN 1.109 nan 8.150 nan 0.000 0.504 280 G N 1.493 110.302 108.800 0.014 0.000 2.383 280 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.229 280 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.229 280 G C 1.093 176.004 174.900 0.017 0.000 1.089 280 G CA 0.853 45.961 45.100 0.013 0.000 0.640 280 G HN 0.831 nan 8.290 nan 0.000 0.510 281 E N 0.764 120.977 120.200 0.022 0.000 2.107 281 E HA 0.016 4.364 4.350 -0.003 0.000 0.191 281 E C 2.569 179.190 176.600 0.036 0.000 0.982 281 E CA 1.290 57.708 56.400 0.029 0.000 0.809 281 E CB -0.125 29.594 29.700 0.031 0.000 0.756 281 E HN 0.490 nan 8.360 nan 0.000 0.459 282 S N 1.107 116.827 115.700 0.035 0.000 2.359 282 S HA -0.221 4.247 4.470 -0.003 0.000 0.222 282 S C 1.764 176.386 174.600 0.038 0.000 1.038 282 S CA 1.774 59.998 58.200 0.041 0.000 1.051 282 S CB -0.343 62.878 63.200 0.035 0.000 0.944 282 S HN 0.297 nan 8.310 nan 0.000 0.433 283 E N 1.172 121.386 120.200 0.023 0.000 2.058 283 E HA -0.116 4.232 4.350 -0.003 0.000 0.194 283 E C 2.301 178.907 176.600 0.011 0.000 0.997 283 E CA 1.239 57.645 56.400 0.010 0.000 0.801 283 E CB -0.446 29.253 29.700 -0.002 0.000 0.746 283 E HN 0.383 nan 8.360 nan 0.000 0.450 284 S N 0.325 116.036 115.700 0.018 0.000 2.353 284 S HA -0.248 4.220 4.470 -0.003 0.000 0.222 284 S C 1.781 176.402 174.600 0.036 0.000 1.035 284 S CA 1.829 60.042 58.200 0.021 0.000 1.025 284 S CB -0.465 62.749 63.200 0.024 0.000 0.902 284 S HN 0.311 nan 8.310 nan 0.000 0.440 285 N N 0.673 119.405 118.700 0.054 0.000 2.104 285 N HA -0.087 4.651 4.740 -0.003 0.000 0.190 285 N C 1.849 177.407 175.510 0.079 0.000 1.024 285 N CA 1.527 54.625 53.050 0.080 0.000 0.853 285 N CB -0.348 38.200 38.487 0.101 0.000 1.008 285 N HN 0.380 nan 8.380 nan 0.000 0.424 286 L N 0.975 122.246 121.223 0.080 0.000 2.042 286 L HA -0.190 4.148 4.340 -0.003 0.000 0.210 286 L C 2.510 179.451 176.870 0.117 0.000 1.076 286 L CA 1.298 56.206 54.840 0.114 0.000 0.749 286 L CB -0.350 41.752 42.059 0.072 0.000 0.893 286 L HN 0.188 nan 8.230 nan 0.000 0.432 287 R N 0.127 120.648 120.500 0.035 0.000 2.066 287 R HA -0.135 4.203 4.340 -0.003 0.000 0.232 287 R C 2.333 178.651 176.300 0.031 0.000 1.131 287 R CA 1.190 57.297 56.100 0.012 0.000 0.955 287 R CB -0.253 30.036 30.300 -0.018 0.000 0.851 287 R HN 0.313 nan 8.270 nan 0.000 0.432 288 K N 0.503 120.907 120.400 0.008 0.000 2.103 288 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 288 K C 2.146 178.645 176.600 -0.169 0.000 1.048 288 K CA 1.398 57.672 56.287 -0.021 0.000 0.930 288 K CB -0.161 32.357 32.500 0.031 0.000 0.716 288 K HN 0.167 nan 8.250 nan 0.000 0.444 289 A N 0.865 123.506 122.820 -0.297 0.000 1.877 289 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 289 A C 1.940 179.157 177.584 -0.613 0.000 1.186 289 A CA 1.329 52.816 52.037 -0.917 0.000 0.620 289 A CB -0.710 17.921 19.000 -0.616 0.000 0.822 289 A HN 0.193 nan 8.150 nan 0.000 0.443 290 F N 0.199 119.957 119.950 -0.320 0.000 2.186 290 F HA -0.086 4.439 4.527 -0.003 0.000 0.299 290 F C 2.448 178.159 175.800 -0.148 0.000 1.090 290 F CA 1.744 59.629 58.000 -0.192 0.000 1.307 290 F CB -0.322 38.603 39.000 -0.126 0.000 1.019 290 F HN 0.317 nan 8.300 nan 0.000 0.489 291 E N -0.217 120.000 120.200 0.029 0.000 2.077 291 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 291 E C 2.178 178.747 176.600 -0.051 0.000 0.989 291 E CA 1.175 57.571 56.400 -0.008 0.000 0.800 291 E CB -0.133 29.563 29.700 -0.007 0.000 0.746 291 E HN 0.289 nan 8.360 nan 0.000 0.452 292 E N 0.539 120.691 120.200 -0.081 0.000 2.077 292 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 292 E C 2.095 178.639 176.600 -0.093 0.000 0.989 292 E CA 1.034 57.406 56.400 -0.047 0.000 0.800 292 E CB -0.288 29.495 29.700 0.138 0.000 0.746 292 E HN 0.237 nan 8.360 nan 0.000 0.452 293 A N 1.693 124.503 122.820 -0.017 0.000 1.865 293 A HA -0.250 4.068 4.320 -0.003 0.000 0.217 293 A C 2.091 179.655 177.584 -0.034 0.000 1.191 293 A CA 1.802 53.877 52.037 0.063 0.000 0.623 293 A CB -0.614 18.350 19.000 -0.060 0.000 0.826 293 A HN 0.231 nan 8.150 nan 0.000 0.444 294 E N -0.640 119.535 120.200 -0.042 0.000 2.070 294 E HA -0.260 4.088 4.350 -0.003 0.000 0.197 294 E C 2.153 178.720 176.600 -0.055 0.000 1.004 294 E CA 1.592 57.977 56.400 -0.024 0.000 0.805 294 E CB -0.198 29.502 29.700 0.000 0.000 0.744 294 E HN 0.675 nan 8.360 nan 0.000 0.451 295 K N 0.599 120.943 120.400 -0.093 0.000 2.147 295 K HA -0.103 4.215 4.320 -0.003 0.000 0.205 295 K C 1.106 177.601 176.600 -0.175 0.000 1.049 295 K CA 1.011 57.229 56.287 -0.115 0.000 0.936 295 K CB 0.122 32.551 32.500 -0.117 0.000 0.722 295 K HN 0.022 nan 8.250 nan 0.000 0.446 296 N N 0.695 119.221 118.700 -0.290 0.000 2.273 296 N HA 0.095 4.833 4.740 -0.003 0.000 0.231 296 N C -0.640 174.769 175.510 -0.169 0.000 1.134 296 N CA 0.004 52.820 53.050 -0.391 0.000 0.856 296 N CB 0.992 38.816 38.487 -1.104 0.000 1.068 296 N HN 0.157 nan 8.380 nan 0.000 0.510 297 A N 2.008 124.785 122.820 -0.072 0.000 2.466 297 A HA 0.305 4.623 4.320 -0.003 0.000 0.238 297 A C -1.949 175.632 177.584 -0.006 0.000 1.074 297 A CA -0.610 51.435 52.037 0.014 0.000 0.774 297 A CB -0.357 18.672 19.000 0.047 0.000 1.015 297 A HN 0.017 nan 8.150 nan 0.000 0.498 298 P HA 0.414 nan 4.420 nan 0.000 0.267 298 P C -0.514 176.865 177.300 0.132 0.000 1.205 298 P CA 0.497 63.643 63.100 0.077 0.000 0.765 298 P CB 0.851 32.579 31.700 0.047 0.000 0.828 299 A N 3.186 126.092 122.820 0.142 0.000 2.572 299 A HA 0.740 5.058 4.320 -0.003 0.000 0.295 299 A C -1.136 176.509 177.584 0.102 0.000 1.072 299 A CA -0.656 51.500 52.037 0.199 0.000 0.691 299 A CB 1.152 20.321 19.000 0.282 0.000 1.291 299 A HN 0.443 nan 8.150 nan 0.000 0.404 300 I N 1.542 122.159 120.570 0.077 0.000 2.433 300 I HA 0.419 4.587 4.170 -0.003 0.000 0.292 300 I C -0.832 175.147 176.117 -0.230 0.000 1.001 300 I CA -0.401 60.881 61.300 -0.031 0.000 1.119 300 I CB 1.762 39.818 38.000 0.093 0.000 1.289 300 I HN 0.492 nan 8.210 nan 0.000 0.438 301 I N 5.773 126.195 120.570 -0.246 0.000 2.377 301 I HA 0.321 4.489 4.170 -0.003 0.000 0.293 301 I C -0.940 175.039 176.117 -0.231 0.000 0.987 301 I CA -0.499 60.611 61.300 -0.317 0.000 1.185 301 I CB 1.522 39.254 38.000 -0.447 0.000 1.341 301 I HN 0.369 nan 8.210 nan 0.000 0.455 302 F N 7.467 127.176 119.950 -0.402 0.000 2.449 302 F HA 0.570 5.095 4.527 -0.003 0.000 0.342 302 F C -0.498 175.280 175.800 -0.037 0.000 1.127 302 F CA -0.687 57.215 58.000 -0.163 0.000 0.975 302 F CB 1.030 39.973 39.000 -0.094 0.000 1.146 302 F HN 0.190 nan 8.300 nan 0.000 0.444 303 I N 5.439 126.025 120.570 0.028 0.000 2.347 303 I HA 0.186 4.354 4.170 -0.003 0.000 0.283 303 I C -0.549 175.653 176.117 0.141 0.000 1.058 303 I CA -0.605 60.766 61.300 0.119 0.000 1.202 303 I CB 0.661 38.707 38.000 0.077 0.000 1.386 303 I HN 0.427 nan 8.210 nan 0.000 0.475 304 D N 6.233 126.845 120.400 0.353 0.000 2.302 304 D HA 0.105 4.743 4.640 -0.003 0.000 0.248 304 D C 0.198 176.595 176.300 0.162 0.000 1.094 304 D CA 0.293 54.506 54.000 0.354 0.000 0.897 304 D CB 0.791 41.786 40.800 0.325 0.000 1.200 304 D HN 0.492 nan 8.370 nan 0.000 0.429 305 E N 1.393 121.665 120.200 0.120 0.000 2.240 305 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 305 E C 0.744 177.360 176.600 0.027 0.000 1.385 305 E CA -0.200 56.238 56.400 0.062 0.000 0.686 305 E CB -0.874 28.863 29.700 0.063 0.000 1.125 305 E HN 0.385 nan 8.360 nan 0.000 0.359 306 L N 1.803 123.014 121.223 -0.021 0.000 2.079 306 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 306 L C 2.204 179.051 176.870 -0.039 0.000 1.081 306 L CA 2.680 57.480 54.840 -0.066 0.000 0.752 306 L CB -0.255 41.678 42.059 -0.210 0.000 0.896 306 L HN 0.458 nan 8.230 nan 0.000 0.433 307 D N -0.590 119.791 120.400 -0.033 0.000 2.228 307 D HA -0.254 4.384 4.640 -0.003 0.000 0.203 307 D C 1.857 178.158 176.300 0.002 0.000 0.988 307 D CA 1.265 55.255 54.000 -0.017 0.000 0.864 307 D CB -0.241 40.553 40.800 -0.011 0.000 0.928 307 D HN 0.506 nan 8.370 nan 0.000 0.469 308 A N 1.579 124.407 122.820 0.013 0.000 1.930 308 A HA -0.008 4.310 4.320 -0.003 0.000 0.217 308 A C 2.471 180.070 177.584 0.026 0.000 1.175 308 A CA 1.289 53.339 52.037 0.023 0.000 0.627 308 A CB -0.638 18.381 19.000 0.032 0.000 0.815 308 A HN 0.499 nan 8.150 nan 0.000 0.443 309 I N -5.482 115.104 120.570 0.027 0.000 3.941 309 I HA 0.504 4.672 4.170 -0.003 0.000 0.321 309 I C 1.013 177.145 176.117 0.026 0.000 1.284 309 I CA 0.782 62.102 61.300 0.033 0.000 1.226 309 I CB 0.547 38.577 38.000 0.051 0.000 1.045 309 I HN 0.135 nan 8.210 nan 0.000 0.420 310 A N 2.964 125.793 122.820 0.015 0.000 3.129 310 A HA 0.587 4.905 4.320 -0.003 0.000 0.282 310 A C -2.736 174.849 177.584 0.000 0.000 0.948 310 A CA -1.048 50.996 52.037 0.012 0.000 1.027 310 A CB -0.442 18.568 19.000 0.017 0.000 1.123 310 A HN 0.182 nan 8.150 nan 0.000 0.485 311 P HA 0.251 nan 4.420 nan 0.000 0.278 311 P C -0.563 176.734 177.300 -0.004 0.000 1.258 311 P CA -0.392 62.707 63.100 -0.002 0.000 0.811 311 P CB 0.658 32.361 31.700 0.004 0.000 1.063 312 K N 0.927 121.322 120.400 -0.009 0.000 2.504 312 K HA -0.068 4.250 4.320 -0.003 0.000 0.278 312 K C 0.857 177.445 176.600 -0.019 0.000 1.025 312 K CA 0.526 56.805 56.287 -0.013 0.000 1.093 312 K CB -0.159 32.332 32.500 -0.016 0.000 0.873 312 K HN 0.271 nan 8.250 nan 0.000 0.483 313 R N 3.027 123.516 120.500 -0.019 0.000 5.010 313 R HA -0.125 4.213 4.340 -0.003 0.000 0.175 313 R C 0.243 176.516 176.300 -0.044 0.000 2.216 313 R CA 0.513 56.597 56.100 -0.027 0.000 1.778 313 R CB -0.298 29.990 30.300 -0.021 0.000 1.310 313 R HN 0.691 nan 8.270 nan 0.000 0.814 314 E N -2.603 117.563 120.200 -0.057 0.000 2.629 314 E HA -0.001 4.347 4.350 -0.003 0.000 0.196 314 E C 0.649 177.179 176.600 -0.118 0.000 0.977 314 E CA -0.375 55.972 56.400 -0.088 0.000 1.663 314 E CB -0.068 29.594 29.700 -0.063 0.000 2.258 314 E HN -0.049 nan 8.360 nan 0.000 1.079 315 K N 1.603 121.966 120.400 -0.062 0.000 2.596 315 K HA 0.204 4.522 4.320 -0.003 0.000 0.211 315 K C -0.787 175.816 176.600 0.004 0.000 1.046 315 K CA 0.395 56.667 56.287 -0.025 0.000 1.202 315 K CB 0.205 32.706 32.500 0.002 0.000 0.925 315 K HN 0.293 nan 8.250 nan 0.000 0.486 316 T N -2.405 112.128 114.554 -0.035 0.000 2.906 316 T HA 0.243 4.591 4.350 -0.003 0.000 0.302 316 T C 0.357 175.043 174.700 -0.023 0.000 1.002 316 T CA -0.843 61.265 62.100 0.014 0.000 0.988 316 T CB 0.980 69.855 68.868 0.012 0.000 0.972 316 T HN 0.139 nan 8.240 nan 0.000 0.447 317 H N 2.262 121.333 119.070 0.002 0.000 2.529 317 H HA 0.134 4.688 4.556 -0.003 0.000 0.277 317 H C 1.539 176.868 175.328 0.002 0.000 0.999 317 H CA 0.420 56.469 56.048 0.002 0.000 1.256 317 H CB 0.334 30.097 29.762 0.002 0.000 1.402 317 H HN 0.801 nan 8.280 nan 0.000 0.566 318 G N 0.674 109.538 108.800 0.106 0.000 2.355 318 G HA2 0.036 3.994 3.960 -0.003 0.000 0.276 318 G HA3 0.036 3.994 3.960 -0.003 0.000 0.276 318 G C 0.644 175.564 174.900 0.033 0.000 1.198 318 G CA -0.392 44.745 45.100 0.062 0.000 0.876 318 G HN 0.305 nan 8.290 nan 0.000 0.478 319 E N 1.209 121.424 120.200 0.026 0.000 2.118 319 E HA -0.164 4.184 4.350 -0.003 0.000 0.195 319 E C 2.500 179.106 176.600 0.011 0.000 0.992 319 E CA 0.899 57.307 56.400 0.014 0.000 0.804 319 E CB 0.086 29.793 29.700 0.012 0.000 0.741 319 E HN 0.394 nan 8.360 nan 0.000 0.458 320 V N 0.990 120.913 119.914 0.015 0.000 2.427 320 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 320 V C 1.940 178.042 176.094 0.014 0.000 1.051 320 V CA 1.678 63.986 62.300 0.014 0.000 1.048 320 V CB -0.378 31.455 31.823 0.016 0.000 0.666 320 V HN 0.216 nan 8.190 nan 0.000 0.456 321 E N -0.034 120.177 120.200 0.019 0.000 2.051 321 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 321 E C 2.503 179.110 176.600 0.011 0.000 0.991 321 E CA 1.206 57.617 56.400 0.019 0.000 0.799 321 E CB -0.156 29.560 29.700 0.026 0.000 0.748 321 E HN 0.492 nan 8.360 nan 0.000 0.449 322 R N 0.246 120.750 120.500 0.005 0.000 2.115 322 R HA -0.086 4.252 4.340 -0.003 0.000 0.230 322 R C 2.437 178.735 176.300 -0.004 0.000 1.111 322 R CA 1.038 57.136 56.100 -0.003 0.000 0.976 322 R CB -0.179 30.115 30.300 -0.010 0.000 0.870 322 R HN 0.057 nan 8.270 nan 0.000 0.445 323 R N 1.061 121.560 120.500 -0.002 0.000 2.092 323 R HA -0.090 4.248 4.340 -0.003 0.000 0.231 323 R C 2.060 178.356 176.300 -0.007 0.000 1.119 323 R CA 1.270 57.367 56.100 -0.006 0.000 0.970 323 R CB -0.161 30.137 30.300 -0.003 0.000 0.864 323 R HN 0.147 nan 8.270 nan 0.000 0.440 324 I N 0.283 120.853 120.570 0.001 0.000 2.226 324 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 324 I C 2.235 178.353 176.117 0.001 0.000 1.100 324 I CA 0.939 62.241 61.300 0.004 0.000 1.374 324 I CB -0.156 37.853 38.000 0.016 0.000 1.057 324 I HN 0.009 nan 8.210 nan 0.000 0.413 325 V N 0.216 120.132 119.914 0.004 0.000 2.287 325 V HA -0.318 3.800 4.120 -0.003 0.000 0.248 325 V C 2.534 178.624 176.094 -0.007 0.000 1.053 325 V CA 2.333 64.637 62.300 0.005 0.000 1.027 325 V CB -0.782 31.044 31.823 0.005 0.000 0.646 325 V HN 0.395 nan 8.190 nan 0.000 0.447 326 S N -0.707 114.984 115.700 -0.015 0.000 2.370 326 S HA -0.308 4.160 4.470 -0.003 0.000 0.226 326 S C 2.006 176.578 174.600 -0.048 0.000 1.033 326 S CA 1.848 60.031 58.200 -0.027 0.000 1.011 326 S CB -0.381 62.805 63.200 -0.024 0.000 0.852 326 S HN 0.624 nan 8.310 nan 0.000 0.457 327 Q N 1.124 120.895 119.800 -0.049 0.000 2.084 327 Q HA -0.064 4.274 4.340 -0.003 0.000 0.202 327 Q C 2.023 177.943 176.000 -0.133 0.000 0.978 327 Q CA 1.264 57.019 55.803 -0.080 0.000 0.844 327 Q CB -0.602 28.100 28.738 -0.059 0.000 0.898 327 Q HN 0.448 nan 8.270 nan 0.000 0.426 328 L N -0.543 120.625 121.223 -0.093 0.000 2.056 328 L HA -0.073 4.265 4.340 -0.003 0.000 0.207 328 L C 1.998 178.792 176.870 -0.127 0.000 1.078 328 L CA 1.463 56.239 54.840 -0.108 0.000 0.749 328 L CB -0.703 41.370 42.059 0.023 0.000 0.901 328 L HN 0.358 nan 8.230 nan 0.000 0.433 329 L N -0.824 120.359 121.223 -0.067 0.000 2.012 329 L HA -0.263 4.075 4.340 -0.003 0.000 0.210 329 L C 2.423 179.229 176.870 -0.107 0.000 1.073 329 L CA 2.360 57.164 54.840 -0.060 0.000 0.748 329 L CB -0.898 41.143 42.059 -0.030 0.000 0.891 329 L HN 0.304 nan 8.230 nan 0.000 0.431 330 T N -0.586 113.894 114.554 -0.124 0.000 2.720 330 T HA -0.193 4.155 4.350 -0.003 0.000 0.268 330 T C 1.902 176.474 174.700 -0.213 0.000 1.037 330 T CA 1.433 63.450 62.100 -0.138 0.000 1.144 330 T CB -0.274 68.522 68.868 -0.120 0.000 0.864 330 T HN 0.201 nan 8.240 nan 0.000 0.444 331 L N 0.069 121.076 121.223 -0.360 0.000 2.109 331 L HA -0.041 4.297 4.340 -0.003 0.000 0.207 331 L C 2.734 179.294 176.870 -0.517 0.000 1.086 331 L CA 0.733 55.185 54.840 -0.648 0.000 0.760 331 L CB -0.443 40.829 42.059 -1.313 0.000 0.910 331 L HN 0.247 nan 8.230 nan 0.000 0.437 332 M N -0.470 118.932 119.600 -0.330 0.000 2.067 332 M HA -0.205 4.274 4.480 -0.003 0.000 0.260 332 M C 1.906 178.142 176.300 -0.107 0.000 1.069 332 M CA 1.712 56.931 55.300 -0.137 0.000 1.117 332 M CB -1.154 31.364 32.600 -0.138 0.000 1.334 332 M HN 0.178 nan 8.290 nan 0.000 0.407 333 D N 0.144 120.481 120.400 -0.105 0.000 2.182 333 D HA -0.093 4.545 4.640 -0.003 0.000 0.201 333 D C 1.967 178.229 176.300 -0.063 0.000 0.986 333 D CA 1.532 55.490 54.000 -0.070 0.000 0.847 333 D CB -0.627 40.139 40.800 -0.058 0.000 0.942 333 D HN 0.491 nan 8.370 nan 0.000 0.467 334 G N -0.010 108.738 108.800 -0.086 0.000 2.598 334 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.215 334 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.215 334 G C 0.682 175.563 174.900 -0.032 0.000 1.131 334 G CA -0.205 44.855 45.100 -0.066 0.000 0.785 334 G HN 0.230 nan 8.290 nan 0.000 0.539 335 L N 1.921 123.135 121.223 -0.016 0.000 2.433 335 L HA 0.151 4.489 4.340 -0.003 0.000 0.284 335 L C 0.363 177.224 176.870 -0.016 0.000 1.120 335 L CA -0.377 54.471 54.840 0.013 0.000 0.879 335 L CB 0.391 42.473 42.059 0.039 0.000 1.232 335 L HN 0.111 nan 8.230 nan 0.000 0.454 336 K N 2.402 122.795 120.400 -0.012 0.000 2.542 336 K HA -0.133 4.185 4.320 -0.003 0.000 0.276 336 K C 0.821 177.398 176.600 -0.039 0.000 0.963 336 K CA -0.109 56.167 56.287 -0.019 0.000 0.975 336 K CB 0.496 32.991 32.500 -0.008 0.000 0.901 336 K HN 0.411 nan 8.250 nan 0.000 0.506 337 Q N 1.339 121.113 119.800 -0.042 0.000 2.226 337 Q HA -0.175 4.163 4.340 -0.003 0.000 0.204 337 Q C 1.243 177.171 176.000 -0.119 0.000 0.975 337 Q CA 1.590 57.351 55.803 -0.071 0.000 0.866 337 Q CB -0.021 28.691 28.738 -0.043 0.000 0.915 337 Q HN 0.463 nan 8.270 nan 0.000 0.440 338 R N -1.401 119.051 120.500 -0.079 0.000 2.426 338 R HA 0.403 4.741 4.340 -0.003 0.000 0.263 338 R C 1.212 177.506 176.300 -0.011 0.000 0.961 338 R CA 0.677 56.729 56.100 -0.080 0.000 1.086 338 R CB -0.203 30.110 30.300 0.022 0.000 1.186 338 R HN 0.024 nan 8.270 nan 0.000 0.537 339 A N 0.376 123.168 122.820 -0.046 0.000 2.066 339 A HA -0.045 4.273 4.320 -0.003 0.000 0.218 339 A C 0.050 177.694 177.584 0.099 0.000 1.157 339 A CA 0.581 52.637 52.037 0.031 0.000 0.670 339 A CB -0.693 18.312 19.000 0.007 0.000 0.804 339 A HN 0.661 nan 8.150 nan 0.000 0.453 340 H N -1.818 117.236 119.070 -0.027 0.000 2.756 340 H HA -0.126 4.428 4.556 -0.003 0.000 0.315 340 H C -0.923 174.387 175.328 -0.029 0.000 1.210 340 H CA 0.759 56.788 56.048 -0.032 0.000 1.150 340 H CB -2.153 27.598 29.762 -0.019 0.000 1.463 340 H HN 0.254 nan 8.280 nan 0.000 0.427 341 V N 2.478 122.392 119.914 0.000 0.000 2.531 341 V HA 0.382 4.500 4.120 -0.003 0.000 0.301 341 V C 0.399 176.454 176.094 -0.064 0.000 1.034 341 V CA -0.673 61.616 62.300 -0.019 0.000 0.865 341 V CB 2.647 34.452 31.823 -0.031 0.000 0.995 341 V HN 0.156 nan 8.190 nan 0.000 0.424 342 I N 5.152 125.687 120.570 -0.059 0.000 2.404 342 I HA 0.475 4.643 4.170 -0.003 0.000 0.293 342 I C -0.243 175.820 176.117 -0.090 0.000 0.992 342 I CA -0.646 60.608 61.300 -0.077 0.000 1.149 342 I CB 2.047 40.020 38.000 -0.044 0.000 1.315 342 I HN 0.250 nan 8.210 nan 0.000 0.446 343 V N 6.948 126.793 119.914 -0.114 0.000 2.370 343 V HA 0.434 4.552 4.120 -0.003 0.000 0.283 343 V C 0.350 176.439 176.094 -0.008 0.000 1.023 343 V CA -0.523 61.714 62.300 -0.104 0.000 0.857 343 V CB 1.398 33.141 31.823 -0.133 0.000 0.985 343 V HN 0.639 nan 8.190 nan 0.000 0.443 344 M N 3.763 123.322 119.600 -0.068 0.000 2.409 344 M HA 0.838 5.316 4.480 -0.003 0.000 0.329 344 M C 0.009 176.028 176.300 -0.467 0.000 1.180 344 M CA -0.238 54.934 55.300 -0.213 0.000 1.053 344 M CB 2.006 34.428 32.600 -0.297 0.000 1.586 344 M HN 0.746 nan 8.290 nan 0.000 0.461 345 A N 1.144 123.617 122.820 -0.579 0.000 2.593 345 A HA 1.002 5.320 4.320 -0.003 0.000 0.290 345 A C -1.805 175.458 177.584 -0.536 0.000 1.126 345 A CA -0.668 50.979 52.037 -0.649 0.000 0.695 345 A CB 1.629 20.234 19.000 -0.658 0.000 1.290 345 A HN 0.905 nan 8.150 nan 0.000 0.414 346 A N -0.315 122.354 122.820 -0.251 0.000 2.515 346 A HA 0.938 5.256 4.320 -0.003 0.000 0.298 346 A C -0.527 177.060 177.584 0.005 0.000 1.059 346 A CA -0.025 52.007 52.037 -0.009 0.000 0.698 346 A CB 1.748 20.905 19.000 0.262 0.000 1.289 346 A HN 1.934 nan 8.150 nan 0.000 0.404 347 T N -0.277 114.299 114.554 0.037 0.000 2.885 347 T HA 0.444 4.792 4.350 -0.003 0.000 0.322 347 T C -0.366 174.379 174.700 0.074 0.000 1.387 347 T CA 0.024 62.145 62.100 0.035 0.000 1.041 347 T CB 1.029 69.889 68.868 -0.012 0.000 1.287 347 T HN 1.028 nan 8.240 nan 0.000 0.491 348 N N 1.869 120.603 118.700 0.057 0.000 2.205 348 N HA 0.192 4.930 4.740 -0.003 0.000 0.201 348 N C 0.125 175.666 175.510 0.051 0.000 1.128 348 N CA -0.250 52.838 53.050 0.063 0.000 0.867 348 N CB 0.223 38.738 38.487 0.047 0.000 0.996 348 N HN 0.423 nan 8.380 nan 0.000 0.503 349 R N 0.567 121.086 120.500 0.031 0.000 2.629 349 R HA 0.305 4.643 4.340 -0.003 0.000 0.277 349 R C -2.005 174.285 176.300 -0.016 0.000 1.637 349 R CA -1.305 54.800 56.100 0.009 0.000 1.663 349 R CB 1.350 31.652 30.300 0.004 0.000 1.228 349 R HN 0.121 nan 8.270 nan 0.000 0.632 350 P HA -0.116 nan 4.420 nan 0.000 0.219 350 P C 0.148 177.391 177.300 -0.095 0.000 1.150 350 P CA 1.003 64.048 63.100 -0.091 0.000 0.814 350 P CB 0.345 31.925 31.700 -0.201 0.000 0.787 351 N N -0.320 118.332 118.700 -0.080 0.000 2.550 351 N HA -0.016 4.722 4.740 -0.003 0.000 0.186 351 N C 1.267 176.752 175.510 -0.041 0.000 1.110 351 N CA 0.666 53.678 53.050 -0.063 0.000 0.912 351 N CB -0.326 38.130 38.487 -0.052 0.000 0.968 351 N HN 0.157 nan 8.380 nan 0.000 0.448 352 S N 0.195 115.875 115.700 -0.035 0.000 2.548 352 S HA 0.229 4.697 4.470 -0.003 0.000 0.215 352 S C 0.848 175.433 174.600 -0.025 0.000 0.976 352 S CA -0.273 57.914 58.200 -0.023 0.000 0.908 352 S CB 0.691 63.883 63.200 -0.014 0.000 0.781 352 S HN 0.167 nan 8.310 nan 0.000 0.519 353 I N 2.570 123.118 120.570 -0.037 0.000 2.474 353 I HA 0.074 4.242 4.170 -0.003 0.000 0.287 353 I C 0.420 176.524 176.117 -0.022 0.000 1.048 353 I CA -0.441 60.837 61.300 -0.037 0.000 1.383 353 I CB 0.468 38.428 38.000 -0.066 0.000 1.412 353 I HN -0.006 nan 8.210 nan 0.000 0.531 354 D N 8.447 128.841 120.400 -0.009 0.000 2.520 354 D HA -0.036 4.602 4.640 -0.003 0.000 0.243 354 D C -1.635 174.671 176.300 0.010 0.000 1.160 354 D CA -1.145 52.855 54.000 0.001 0.000 0.877 354 D CB 1.231 42.036 40.800 0.008 0.000 1.150 354 D HN 0.221 nan 8.370 nan 0.000 0.494 355 P HA -0.121 nan 4.420 nan 0.000 0.219 355 P C 0.912 178.229 177.300 0.029 0.000 1.146 355 P CA 1.414 64.521 63.100 0.012 0.000 0.808 355 P CB 0.158 31.861 31.700 0.004 0.000 0.779 356 A N -0.652 122.184 122.820 0.028 0.000 1.972 356 A HA -0.150 4.168 4.320 -0.003 0.000 0.219 356 A C 2.075 179.693 177.584 0.058 0.000 1.169 356 A CA 1.241 53.298 52.037 0.034 0.000 0.635 356 A CB -1.573 17.440 19.000 0.022 0.000 0.810 356 A HN 0.165 nan 8.150 nan 0.000 0.446 357 L N -1.404 119.868 121.223 0.082 0.000 2.465 357 L HA -0.044 4.294 4.340 -0.003 0.000 0.224 357 L C 1.950 178.943 176.870 0.205 0.000 1.145 357 L CA 0.689 55.627 54.840 0.163 0.000 0.834 357 L CB -0.140 42.046 42.059 0.212 0.000 0.944 357 L HN 0.324 nan 8.230 nan 0.000 0.451 358 R N -0.819 119.756 120.500 0.125 0.000 2.507 358 R HA 0.139 4.477 4.340 -0.003 0.000 0.298 358 R C -0.029 176.323 176.300 0.087 0.000 0.999 358 R CA -0.397 55.774 56.100 0.118 0.000 1.082 358 R CB 0.309 30.651 30.300 0.069 0.000 1.246 358 R HN 0.070 nan 8.270 nan 0.000 0.553 359 R N 0.789 121.338 120.500 0.082 0.000 2.582 359 R HA 0.043 4.381 4.340 -0.003 0.000 0.271 359 R C 0.057 176.430 176.300 0.121 0.000 1.078 359 R CA -0.798 55.362 56.100 0.099 0.000 1.127 359 R CB 0.083 30.437 30.300 0.089 0.000 1.038 359 R HN -0.003 nan 8.270 nan 0.000 0.500 360 F N 1.295 121.245 119.950 -0.000 0.000 2.369 360 F HA -0.126 4.399 4.527 -0.003 0.000 0.425 360 F C 1.409 177.193 175.800 -0.027 0.000 0.929 360 F CA 2.277 60.272 58.000 -0.009 0.000 1.127 360 F CB 0.084 39.080 39.000 -0.007 0.000 0.883 360 F HN 0.873 nan 8.300 nan 0.000 0.528 361 G N 4.471 113.031 108.800 -0.400 0.000 2.175 361 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.244 361 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.244 361 G C 0.836 175.617 174.900 -0.199 0.000 0.982 361 G CA 0.392 45.325 45.100 -0.279 0.000 0.641 361 G HN 0.780 nan 8.290 nan 0.000 0.527 362 R N -1.280 119.113 120.500 -0.178 0.000 2.495 362 R HA 0.602 4.940 4.340 -0.003 0.000 0.109 362 R C -0.128 175.946 176.300 -0.376 0.000 1.362 362 R CA -0.519 55.423 56.100 -0.263 0.000 1.165 362 R CB -0.219 30.011 30.300 -0.117 0.000 1.003 362 R HN 0.090 nan 8.270 nan 0.000 0.412 363 F N 3.033 122.962 119.950 -0.035 0.000 2.567 363 F HA 0.108 4.633 4.527 -0.003 0.000 0.352 363 F C 0.233 176.011 175.800 -0.037 0.000 1.229 363 F CA -0.375 57.601 58.000 -0.039 0.000 1.228 363 F CB 0.144 39.127 39.000 -0.029 0.000 1.568 363 F HN 0.389 nan 8.300 nan 0.000 0.634 364 D N -0.403 120.018 120.400 0.036 0.000 2.395 364 D HA 0.108 4.746 4.640 -0.003 0.000 0.213 364 D C 0.566 176.880 176.300 0.024 0.000 1.110 364 D CA -0.047 53.961 54.000 0.013 0.000 0.835 364 D CB 0.300 41.054 40.800 -0.077 0.000 0.965 364 D HN 0.054 nan 8.370 nan 0.000 0.505 365 R N 0.270 120.804 120.500 0.056 0.000 2.854 365 R HA 0.662 5.000 4.340 -0.003 0.000 0.271 365 R C -0.577 175.791 176.300 0.113 0.000 0.994 365 R CA -0.558 55.583 56.100 0.068 0.000 0.945 365 R CB 1.693 32.018 30.300 0.041 0.000 1.194 365 R HN 0.060 nan 8.270 nan 0.000 0.476 366 E N 0.375 120.652 120.200 0.129 0.000 2.331 366 E HA 0.460 4.808 4.350 -0.003 0.000 0.275 366 E C -1.295 175.411 176.600 0.178 0.000 0.895 366 E CA -0.800 55.724 56.400 0.207 0.000 0.753 366 E CB 3.093 32.958 29.700 0.274 0.000 1.216 366 E HN 0.092 nan 8.360 nan 0.000 0.434 367 V N 2.347 122.334 119.914 0.122 0.000 2.443 367 V HA 0.156 4.274 4.120 -0.003 0.000 0.293 367 V C -0.798 175.106 176.094 -0.318 0.000 1.021 367 V CA -0.839 61.445 62.300 -0.027 0.000 0.848 367 V CB 1.730 33.549 31.823 -0.007 0.000 0.998 367 V HN 0.647 nan 8.190 nan 0.000 0.424 368 D N 5.373 125.514 120.400 -0.431 0.000 2.352 368 D HA 0.174 4.812 4.640 -0.003 0.000 0.245 368 D C -0.156 175.903 176.300 -0.401 0.000 1.224 368 D CA -0.281 53.249 54.000 -0.785 0.000 0.879 368 D CB 0.652 41.198 40.800 -0.424 0.000 1.057 368 D HN 0.250 nan 8.370 nan 0.000 0.491 369 I N 4.548 124.886 120.570 -0.385 0.000 2.268 369 I HA 0.329 4.497 4.170 -0.003 0.000 0.290 369 I C 1.133 177.169 176.117 -0.134 0.000 1.125 369 I CA -0.361 60.836 61.300 -0.172 0.000 1.236 369 I CB 0.145 38.089 38.000 -0.094 0.000 1.469 369 I HN 0.304 nan 8.210 nan 0.000 0.512 370 G N 5.853 114.591 108.800 -0.104 0.000 2.990 370 G HA2 0.682 4.640 3.960 -0.003 0.000 0.208 370 G HA3 0.682 4.640 3.960 -0.003 0.000 0.208 370 G C -0.147 174.728 174.900 -0.041 0.000 1.334 370 G CA -0.781 44.279 45.100 -0.066 0.000 1.024 370 G HN 0.354 nan 8.290 nan 0.000 0.574 371 I N 2.853 123.402 120.570 -0.034 0.000 2.471 371 I HA 0.200 4.368 4.170 -0.003 0.000 0.286 371 I C -1.449 174.647 176.117 -0.036 0.000 1.079 371 I CA -1.199 60.077 61.300 -0.040 0.000 1.398 371 I CB 1.148 39.115 38.000 -0.055 0.000 1.403 371 I HN 0.244 nan 8.210 nan 0.000 0.530 372 P HA 0.181 nan 4.420 nan 0.000 0.274 372 P C -1.201 176.084 177.300 -0.025 0.000 1.246 372 P CA -0.447 62.641 63.100 -0.020 0.000 0.795 372 P CB 0.640 32.334 31.700 -0.009 0.000 1.006 373 D N -0.813 119.582 120.400 -0.008 0.000 2.539 373 D HA 0.347 4.985 4.640 -0.003 0.000 0.276 373 D C 1.272 177.578 176.300 0.010 0.000 1.206 373 D CA -0.670 53.334 54.000 0.007 0.000 1.081 373 D CB -0.309 40.503 40.800 0.020 0.000 1.142 373 D HN 0.264 nan 8.370 nan 0.000 0.595 374 A N -0.678 122.157 122.820 0.026 0.000 1.933 374 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 374 A C 2.080 179.665 177.584 0.002 0.000 1.175 374 A CA 2.134 54.181 52.037 0.016 0.000 0.628 374 A CB -1.373 17.642 19.000 0.025 0.000 0.814 374 A HN 0.630 nan 8.150 nan 0.000 0.444 375 T N -0.413 114.144 114.554 0.005 0.000 2.821 375 T HA 0.007 4.355 4.350 -0.003 0.000 0.267 375 T C 1.970 176.671 174.700 0.001 0.000 1.046 375 T CA 1.276 63.377 62.100 0.001 0.000 1.139 375 T CB -0.546 68.324 68.868 0.003 0.000 0.871 375 T HN 0.578 nan 8.240 nan 0.000 0.454 376 G N 1.558 110.360 108.800 0.003 0.000 2.421 376 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.216 376 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.216 376 G C 1.720 176.624 174.900 0.006 0.000 1.171 376 G CA 0.299 45.403 45.100 0.005 0.000 0.775 376 G HN 0.389 nan 8.290 nan 0.000 0.543 377 R N -0.604 119.895 120.500 -0.001 0.000 2.091 377 R HA -0.039 4.299 4.340 -0.003 0.000 0.238 377 R C 2.484 178.778 176.300 -0.010 0.000 1.136 377 R CA 1.214 57.310 56.100 -0.007 0.000 0.959 377 R CB -0.540 29.747 30.300 -0.022 0.000 0.856 377 R HN 0.388 nan 8.270 nan 0.000 0.437 378 L N 1.694 122.908 121.223 -0.015 0.000 2.046 378 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 378 L C 1.798 178.667 176.870 -0.002 0.000 1.077 378 L CA 1.804 56.632 54.840 -0.020 0.000 0.747 378 L CB -0.407 41.638 42.059 -0.023 0.000 0.896 378 L HN 0.116 nan 8.230 nan 0.000 0.432 379 E N -0.272 119.933 120.200 0.009 0.000 2.070 379 E HA -0.273 4.075 4.350 -0.003 0.000 0.197 379 E C 2.242 178.869 176.600 0.046 0.000 1.004 379 E CA 1.977 58.390 56.400 0.022 0.000 0.805 379 E CB -0.321 29.392 29.700 0.022 0.000 0.744 379 E HN 0.585 nan 8.360 nan 0.000 0.451 380 I N 0.847 121.450 120.570 0.055 0.000 2.226 380 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 380 I C 2.289 178.489 176.117 0.139 0.000 1.100 380 I CA 0.987 62.350 61.300 0.106 0.000 1.374 380 I CB -0.158 37.883 38.000 0.067 0.000 1.057 380 I HN 0.101 nan 8.210 nan 0.000 0.413 381 L N -0.159 121.104 121.223 0.067 0.000 2.201 381 L HA -0.197 4.141 4.340 -0.003 0.000 0.212 381 L C 2.512 179.425 176.870 0.071 0.000 1.105 381 L CA 1.200 56.076 54.840 0.062 0.000 0.775 381 L CB -0.453 41.593 42.059 -0.021 0.000 0.913 381 L HN 0.303 nan 8.230 nan 0.000 0.440 382 Q N -0.279 119.549 119.800 0.046 0.000 2.187 382 Q HA -0.102 4.236 4.340 -0.003 0.000 0.199 382 Q C 2.290 178.314 176.000 0.040 0.000 0.957 382 Q CA 1.085 56.907 55.803 0.031 0.000 0.857 382 Q CB 0.028 28.774 28.738 0.013 0.000 0.929 382 Q HN 0.488 nan 8.270 nan 0.000 0.453 383 I N -0.091 120.511 120.570 0.053 0.000 2.179 383 I HA -0.264 3.904 4.170 -0.003 0.000 0.242 383 I C 1.635 177.718 176.117 -0.056 0.000 1.088 383 I CA 1.341 62.640 61.300 -0.000 0.000 1.357 383 I CB -0.063 37.942 38.000 0.008 0.000 1.051 383 I HN 0.203 nan 8.210 nan 0.000 0.409 384 H N -0.688 118.401 119.070 0.032 0.000 2.555 384 H HA -0.018 4.536 4.556 -0.004 0.000 0.269 384 H C 1.720 177.085 175.328 0.062 0.000 0.988 384 H CA 1.475 57.550 56.048 0.045 0.000 1.178 384 H CB 0.065 29.861 29.762 0.056 0.000 1.373 384 H HN 0.363 nan 8.280 nan 0.000 0.588 385 T N -2.513 112.125 114.554 0.140 0.000 3.044 385 T HA 0.029 4.377 4.350 -0.003 0.000 0.260 385 T C 1.631 176.371 174.700 0.067 0.000 1.019 385 T CA -0.336 61.840 62.100 0.127 0.000 0.921 385 T CB 0.200 69.161 68.868 0.155 0.000 1.053 385 T HN 0.418 nan 8.240 nan 0.000 0.533 386 K N 1.810 122.229 120.400 0.032 0.000 2.147 386 K HA -0.033 4.285 4.320 -0.003 0.000 0.205 386 K C 1.133 177.739 176.600 0.009 0.000 1.049 386 K CA 1.220 57.514 56.287 0.012 0.000 0.936 386 K CB -0.300 32.194 32.500 -0.009 0.000 0.722 386 K HN 0.153 nan 8.250 nan 0.000 0.446 387 N N 0.417 119.121 118.700 0.006 0.000 2.251 387 N HA 0.116 4.854 4.740 -0.003 0.000 0.217 387 N C -0.498 175.022 175.510 0.017 0.000 1.124 387 N CA 0.095 53.147 53.050 0.003 0.000 0.843 387 N CB 0.570 39.049 38.487 -0.012 0.000 1.024 387 N HN 0.331 nan 8.380 nan 0.000 0.501 388 M N 0.670 120.292 119.600 0.037 0.000 2.336 388 M HA 0.241 4.719 4.480 -0.003 0.000 0.342 388 M C -0.661 175.669 176.300 0.049 0.000 1.128 388 M CA -0.580 54.749 55.300 0.049 0.000 1.016 388 M CB 1.389 34.041 32.600 0.085 0.000 1.665 388 M HN -0.252 nan 8.290 nan 0.000 0.445 389 K N 5.768 126.190 120.400 0.037 0.000 2.278 389 K HA 0.316 4.635 4.320 -0.003 0.000 0.289 389 K C -1.199 175.434 176.600 0.056 0.000 1.080 389 K CA 0.066 56.374 56.287 0.035 0.000 0.934 389 K CB -0.124 32.387 32.500 0.018 0.000 1.093 389 K HN 0.640 nan 8.250 nan 0.000 0.459 390 L N 2.582 123.846 121.223 0.068 0.000 2.307 390 L HA 0.386 4.724 4.340 -0.003 0.000 0.282 390 L C 0.659 177.569 176.870 0.067 0.000 1.051 390 L CA -0.788 54.109 54.840 0.096 0.000 0.804 390 L CB 1.464 43.589 42.059 0.110 0.000 1.197 390 L HN 0.612 nan 8.230 nan 0.000 0.431 391 A N 1.553 124.417 122.820 0.074 0.000 2.366 391 A HA 0.069 4.387 4.320 -0.003 0.000 0.250 391 A C 0.683 178.295 177.584 0.046 0.000 1.099 391 A CA -0.217 51.852 52.037 0.052 0.000 0.794 391 A CB 0.140 19.172 19.000 0.054 0.000 1.056 391 A HN 0.833 nan 8.150 nan 0.000 0.499 392 D N -0.154 120.265 120.400 0.032 0.000 2.224 392 D HA -0.102 4.536 4.640 -0.003 0.000 0.205 392 D C 1.108 177.420 176.300 0.021 0.000 0.965 392 D CA 1.509 55.522 54.000 0.022 0.000 0.852 392 D CB -0.149 40.660 40.800 0.016 0.000 0.947 392 D HN 0.725 nan 8.370 nan 0.000 0.494 393 D N 0.259 120.676 120.400 0.029 0.000 2.347 393 D HA -0.082 4.556 4.640 -0.003 0.000 0.215 393 D C 0.615 176.931 176.300 0.027 0.000 0.976 393 D CA -0.006 54.010 54.000 0.028 0.000 0.884 393 D CB -0.375 40.445 40.800 0.034 0.000 0.915 393 D HN -0.078 nan 8.370 nan 0.000 0.526 394 V N 1.732 121.668 119.914 0.037 0.000 2.458 394 V HA -0.005 4.113 4.120 -0.003 0.000 0.287 394 V C 0.141 176.197 176.094 -0.064 0.000 1.009 394 V CA 0.239 62.542 62.300 0.004 0.000 1.091 394 V CB 0.267 32.111 31.823 0.036 0.000 0.960 394 V HN 0.124 nan 8.190 nan 0.000 0.476 395 D N 4.976 125.317 120.400 -0.099 0.000 2.472 395 D HA 0.294 4.932 4.640 -0.003 0.000 0.234 395 D C 0.767 176.966 176.300 -0.168 0.000 1.088 395 D CA -0.315 53.624 54.000 -0.101 0.000 0.882 395 D CB 1.165 41.928 40.800 -0.061 0.000 1.037 395 D HN 0.392 nan 8.370 nan 0.000 0.520 396 L N 2.553 123.670 121.223 -0.178 0.000 2.156 396 L HA -0.041 4.297 4.340 -0.003 0.000 0.208 396 L C 2.167 178.949 176.870 -0.146 0.000 1.095 396 L CA 0.747 55.456 54.840 -0.218 0.000 0.770 396 L CB -0.087 41.865 42.059 -0.178 0.000 0.914 396 L HN 0.460 nan 8.230 nan 0.000 0.439 397 E N 0.486 120.628 120.200 -0.097 0.000 2.110 397 E HA -0.318 4.030 4.350 -0.003 0.000 0.193 397 E C 2.142 178.701 176.600 -0.069 0.000 0.988 397 E CA 1.440 57.799 56.400 -0.068 0.000 0.804 397 E CB 0.029 29.701 29.700 -0.046 0.000 0.745 397 E HN 0.374 nan 8.360 nan 0.000 0.458 398 Q N 0.334 120.088 119.800 -0.076 0.000 2.079 398 Q HA -0.115 4.223 4.340 -0.003 0.000 0.200 398 Q C 2.076 178.025 176.000 -0.085 0.000 0.974 398 Q CA 2.132 57.896 55.803 -0.066 0.000 0.840 398 Q CB -0.302 28.403 28.738 -0.055 0.000 0.898 398 Q HN 0.278 nan 8.270 nan 0.000 0.430 399 V N 1.202 121.035 119.914 -0.135 0.000 2.332 399 V HA -0.282 3.836 4.120 -0.003 0.000 0.248 399 V C 2.413 178.428 176.094 -0.131 0.000 1.055 399 V CA 1.775 63.982 62.300 -0.155 0.000 1.038 399 V CB -1.576 30.076 31.823 -0.286 0.000 0.651 399 V HN 0.545 nan 8.190 nan 0.000 0.450 400 A N 0.772 123.525 122.820 -0.113 0.000 1.883 400 A HA -0.265 4.053 4.320 -0.003 0.000 0.217 400 A C 2.069 179.617 177.584 -0.059 0.000 1.186 400 A CA 2.213 54.201 52.037 -0.082 0.000 0.624 400 A CB -0.758 18.207 19.000 -0.058 0.000 0.822 400 A HN 0.595 nan 8.150 nan 0.000 0.444 401 N N 0.074 118.747 118.700 -0.046 0.000 2.289 401 N HA -0.108 4.630 4.740 -0.003 0.000 0.184 401 N C 0.991 176.490 175.510 -0.017 0.000 1.016 401 N CA 1.172 54.210 53.050 -0.020 0.000 0.872 401 N CB -0.252 38.223 38.487 -0.021 0.000 0.973 401 N HN 0.672 nan 8.380 nan 0.000 0.433 402 E N -0.292 119.880 120.200 -0.046 0.000 2.419 402 E HA 0.059 4.407 4.350 -0.003 0.000 0.190 402 E C 0.038 176.577 176.600 -0.102 0.000 1.040 402 E CA 0.088 56.461 56.400 -0.046 0.000 0.900 402 E CB 0.268 29.943 29.700 -0.042 0.000 1.054 402 E HN 0.306 nan 8.360 nan 0.000 0.462 403 T N -2.256 112.207 114.554 -0.152 0.000 3.355 403 T HA 0.077 4.425 4.350 -0.003 0.000 0.276 403 T C 0.105 174.781 174.700 -0.040 0.000 1.003 403 T CA -0.600 61.260 62.100 -0.400 0.000 0.943 403 T CB -0.146 68.299 68.868 -0.706 0.000 1.158 403 T HN 0.101 nan 8.240 nan 0.000 0.513 404 H N 1.105 120.186 119.070 0.018 0.000 2.972 404 H HA 0.286 4.840 4.556 -0.003 0.000 0.343 404 H C 1.663 177.094 175.328 0.172 0.000 1.054 404 H CA 2.459 58.552 56.048 0.075 0.000 1.412 404 H CB 0.339 30.125 29.762 0.041 0.000 1.385 404 H HN 0.679 nan 8.280 nan 0.000 0.600 405 G N 3.649 112.210 108.800 -0.399 0.000 2.234 405 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.260 405 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.260 405 G C -0.084 174.782 174.900 -0.057 0.000 0.987 405 G CA 0.547 45.547 45.100 -0.166 0.000 0.625 405 G HN 0.806 nan 8.290 nan 0.000 0.532 406 H N 0.250 119.252 119.070 -0.113 0.000 2.646 406 H HA 0.525 5.079 4.556 -0.003 0.000 0.325 406 H C 0.958 176.242 175.328 -0.073 0.000 1.075 406 H CA 0.292 56.298 56.048 -0.070 0.000 1.421 406 H CB 1.424 31.158 29.762 -0.046 0.000 1.461 406 H HN 0.687 nan 8.280 nan 0.000 0.525 407 V N 0.909 120.830 119.914 0.011 0.000 3.234 407 V HA 0.540 4.658 4.120 -0.003 0.000 0.317 407 V C 1.575 177.672 176.094 0.005 0.000 1.081 407 V CA -0.084 62.216 62.300 -0.001 0.000 1.037 407 V CB 1.114 32.924 31.823 -0.023 0.000 1.148 407 V HN 0.813 nan 8.190 nan 0.000 0.453 408 G N 0.254 109.050 108.800 -0.008 0.000 2.556 408 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.220 408 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.220 408 G C 1.491 176.342 174.900 -0.082 0.000 1.156 408 G CA 1.836 46.917 45.100 -0.032 0.000 0.766 408 G HN 1.564 nan 8.290 nan 0.000 0.583 409 A N 0.761 123.551 122.820 -0.050 0.000 1.933 409 A HA -0.044 4.274 4.320 -0.003 0.000 0.218 409 A C 2.088 179.640 177.584 -0.055 0.000 1.175 409 A CA 2.081 54.085 52.037 -0.056 0.000 0.628 409 A CB -0.338 18.645 19.000 -0.028 0.000 0.814 409 A HN 0.368 nan 8.150 nan 0.000 0.444 410 D N 0.172 120.552 120.400 -0.032 0.000 2.144 410 D HA -0.084 4.554 4.640 -0.003 0.000 0.200 410 D C 1.938 178.294 176.300 0.094 0.000 0.978 410 D CA 1.008 55.010 54.000 0.003 0.000 0.833 410 D CB -0.285 40.467 40.800 -0.080 0.000 0.961 410 D HN 0.481 nan 8.370 nan 0.000 0.470 411 L N 0.978 122.233 121.223 0.055 0.000 2.056 411 L HA -0.095 4.243 4.340 -0.003 0.000 0.207 411 L C 2.679 179.499 176.870 -0.085 0.000 1.078 411 L CA 1.021 55.868 54.840 0.012 0.000 0.749 411 L CB -0.472 41.572 42.059 -0.025 0.000 0.901 411 L HN -0.045 nan 8.230 nan 0.000 0.433 412 A N 0.252 122.911 122.820 -0.268 0.000 1.902 412 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 412 A C 2.562 180.111 177.584 -0.059 0.000 1.181 412 A CA 1.785 53.631 52.037 -0.318 0.000 0.623 412 A CB -0.755 17.986 19.000 -0.432 0.000 0.818 412 A HN 0.385 nan 8.150 nan 0.000 0.443 413 A N -0.471 122.330 122.820 -0.031 0.000 1.902 413 A HA -0.062 4.256 4.320 -0.003 0.000 0.217 413 A C 2.161 179.771 177.584 0.044 0.000 1.181 413 A CA 1.747 53.791 52.037 0.013 0.000 0.623 413 A CB -0.695 18.310 19.000 0.007 0.000 0.818 413 A HN 0.704 nan 8.150 nan 0.000 0.443 414 L N -0.086 121.181 121.223 0.073 0.000 2.012 414 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 414 L C 2.531 179.467 176.870 0.110 0.000 1.073 414 L CA 2.462 57.371 54.840 0.115 0.000 0.748 414 L CB -0.767 41.391 42.059 0.164 0.000 0.891 414 L HN 0.486 nan 8.230 nan 0.000 0.431 415 C N -1.051 118.338 119.300 0.147 0.000 2.413 415 C HA -0.145 4.313 4.460 -0.003 0.000 0.276 415 C C 2.893 177.885 174.990 0.002 0.000 1.248 415 C CA 1.188 60.291 59.018 0.142 0.000 1.742 415 C CB -1.280 26.599 27.740 0.231 0.000 2.017 415 C HN 0.662 nan 8.230 nan 0.000 0.481 416 S N 0.393 116.111 115.700 0.031 0.000 2.382 416 S HA -0.147 4.321 4.470 -0.003 0.000 0.228 416 S C 1.817 176.417 174.600 -0.000 0.000 1.027 416 S CA 1.142 59.352 58.200 0.017 0.000 0.991 416 S CB -0.303 62.917 63.200 0.033 0.000 0.823 416 S HN 0.614 nan 8.310 nan 0.000 0.469 417 E N 1.543 121.758 120.200 0.025 0.000 2.072 417 E HA -0.000 4.348 4.350 -0.003 0.000 0.191 417 E C 2.390 179.030 176.600 0.068 0.000 0.985 417 E CA 0.999 57.455 56.400 0.094 0.000 0.801 417 E CB -0.495 29.293 29.700 0.146 0.000 0.750 417 E HN 0.474 nan 8.360 nan 0.000 0.452 418 A N 1.637 124.395 122.820 -0.104 0.000 1.883 418 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 418 A C 2.446 179.871 177.584 -0.265 0.000 1.186 418 A CA 2.301 54.148 52.037 -0.316 0.000 0.624 418 A CB -0.698 17.649 19.000 -1.088 0.000 0.822 418 A HN 0.274 nan 8.150 nan 0.000 0.444 419 A N -0.262 122.428 122.820 -0.217 0.000 1.902 419 A HA -0.062 4.256 4.320 -0.003 0.000 0.217 419 A C 2.176 179.696 177.584 -0.106 0.000 1.181 419 A CA 1.563 53.520 52.037 -0.134 0.000 0.623 419 A CB -0.686 18.270 19.000 -0.075 0.000 0.818 419 A HN 0.489 nan 8.150 nan 0.000 0.443 420 L N -1.003 120.173 121.223 -0.079 0.000 2.079 420 L HA -0.252 4.086 4.340 -0.003 0.000 0.210 420 L C 2.840 179.624 176.870 -0.144 0.000 1.081 420 L CA 1.763 56.559 54.840 -0.073 0.000 0.752 420 L CB -0.534 41.513 42.059 -0.020 0.000 0.896 420 L HN 0.509 nan 8.230 nan 0.000 0.433 421 Q N 0.476 120.147 119.800 -0.215 0.000 2.084 421 Q HA -0.171 4.167 4.340 -0.003 0.000 0.202 421 Q C 2.222 178.038 176.000 -0.307 0.000 0.978 421 Q CA 1.976 57.524 55.803 -0.425 0.000 0.844 421 Q CB -0.258 28.089 28.738 -0.652 0.000 0.898 421 Q HN 0.415 nan 8.270 nan 0.000 0.426 422 A N 0.273 122.966 122.820 -0.212 0.000 1.917 422 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 422 A C 2.138 179.646 177.584 -0.128 0.000 1.182 422 A CA 1.727 53.673 52.037 -0.152 0.000 0.633 422 A CB -0.785 18.146 19.000 -0.115 0.000 0.819 422 A HN 0.506 nan 8.150 nan 0.000 0.448 423 I N -1.526 118.973 120.570 -0.118 0.000 2.286 423 I HA -0.185 3.983 4.170 -0.003 0.000 0.245 423 I C 2.662 178.716 176.117 -0.105 0.000 1.104 423 I CA 1.293 62.537 61.300 -0.093 0.000 1.397 423 I CB -0.289 37.667 38.000 -0.073 0.000 1.072 423 I HN 0.323 nan 8.210 nan 0.000 0.417 424 R N 1.464 121.879 120.500 -0.141 0.000 2.105 424 R HA -0.195 4.143 4.340 -0.003 0.000 0.239 424 R C 2.058 178.271 176.300 -0.144 0.000 1.135 424 R CA 1.484 57.494 56.100 -0.150 0.000 0.967 424 R CB -0.033 30.137 30.300 -0.216 0.000 0.861 424 R HN 0.263 nan 8.270 nan 0.000 0.442 425 K N -0.231 120.073 120.400 -0.159 0.000 2.442 425 K HA -0.056 4.262 4.320 -0.003 0.000 0.198 425 K C 1.059 177.606 176.600 -0.088 0.000 1.042 425 K CA 0.754 56.963 56.287 -0.130 0.000 0.958 425 K CB 0.277 32.697 32.500 -0.134 0.000 0.766 425 K HN 0.018 nan 8.250 nan 0.000 0.474 426 K N -0.149 120.203 120.400 -0.079 0.000 2.373 426 K HA 0.169 4.487 4.320 -0.003 0.000 0.202 426 K C 0.893 177.462 176.600 -0.052 0.000 1.025 426 K CA 0.011 56.263 56.287 -0.058 0.000 1.115 426 K CB 0.558 33.027 32.500 -0.052 0.000 0.858 426 K HN 0.068 nan 8.250 nan 0.000 0.525 427 M N 1.028 120.593 119.600 -0.058 0.000 2.700 427 M HA -0.060 4.418 4.480 -0.003 0.000 0.249 427 M C 0.029 176.306 176.300 -0.039 0.000 1.082 427 M CA 1.074 56.345 55.300 -0.048 0.000 1.077 427 M CB -0.570 31.998 32.600 -0.053 0.000 1.477 427 M HN -0.052 nan 8.290 nan 0.000 0.529 428 D N -0.634 119.743 120.400 -0.038 0.000 2.340 428 D HA 0.203 4.841 4.640 -0.003 0.000 0.217 428 D C 1.395 177.679 176.300 -0.027 0.000 1.081 428 D CA 0.304 54.285 54.000 -0.031 0.000 0.842 428 D CB 0.561 41.343 40.800 -0.031 0.000 0.934 428 D HN 0.315 nan 8.370 nan 0.000 0.511 429 L N -0.393 120.813 121.223 -0.028 0.000 3.217 429 L HA 0.340 4.678 4.340 -0.003 0.000 0.288 429 L C -0.090 176.766 176.870 -0.024 0.000 1.202 429 L CA 0.097 54.922 54.840 -0.025 0.000 1.027 429 L CB 1.210 43.254 42.059 -0.025 0.000 1.427 429 L HN -0.188 nan 8.230 nan 0.000 0.600 430 I N -0.408 120.147 120.570 -0.026 0.000 2.433 430 I HA 0.333 4.501 4.170 -0.003 0.000 0.292 430 I C -0.892 175.212 176.117 -0.022 0.000 1.001 430 I CA -0.439 60.846 61.300 -0.025 0.000 1.119 430 I CB 2.028 40.011 38.000 -0.028 0.000 1.289 430 I HN -0.170 nan 8.210 nan 0.000 0.438 431 D N 4.296 124.684 120.400 -0.019 0.000 2.375 431 D HA 0.233 4.871 4.640 -0.003 0.000 0.247 431 D C 0.452 176.742 176.300 -0.017 0.000 1.061 431 D CA -0.571 53.418 54.000 -0.017 0.000 0.834 431 D CB 2.061 42.852 40.800 -0.015 0.000 1.247 431 D HN 0.382 nan 8.370 nan 0.000 0.489 432 L N 3.735 124.949 121.223 -0.016 0.000 2.129 432 L HA -0.117 4.221 4.340 -0.003 0.000 0.212 432 L C 1.602 178.464 176.870 -0.014 0.000 1.087 432 L CA 1.882 56.713 54.840 -0.016 0.000 0.757 432 L CB -0.193 41.857 42.059 -0.014 0.000 0.896 432 L HN 0.487 nan 8.230 nan 0.000 0.434 433 E N -0.362 119.831 120.200 -0.013 0.000 2.216 433 E HA -0.038 4.310 4.350 -0.003 0.000 0.192 433 E C 0.143 176.736 176.600 -0.012 0.000 0.988 433 E CA 0.149 56.542 56.400 -0.012 0.000 0.834 433 E CB -0.502 29.192 29.700 -0.010 0.000 0.772 433 E HN 0.572 nan 8.360 nan 0.000 0.479 434 D N 1.874 122.266 120.400 -0.013 0.000 2.478 434 D HA -0.047 4.591 4.640 -0.003 0.000 0.234 434 D C 1.007 177.298 176.300 -0.013 0.000 1.154 434 D CA 0.250 54.242 54.000 -0.013 0.000 0.874 434 D CB 0.656 41.448 40.800 -0.014 0.000 1.198 434 D HN -0.087 nan 8.370 nan 0.000 0.455 435 E N -0.428 119.764 120.200 -0.013 0.000 2.208 435 E HA -0.010 4.338 4.350 -0.003 0.000 0.193 435 E C 0.499 177.090 176.600 -0.015 0.000 0.988 435 E CA 0.778 57.170 56.400 -0.014 0.000 0.828 435 E CB -0.026 29.666 29.700 -0.013 0.000 0.763 435 E HN 0.582 nan 8.360 nan 0.000 0.478 436 T N -1.185 113.360 114.554 -0.015 0.000 2.881 436 T HA 0.508 4.856 4.350 -0.003 0.000 0.290 436 T C -0.008 174.682 174.700 -0.016 0.000 1.000 436 T CA -0.911 61.179 62.100 -0.016 0.000 0.978 436 T CB 1.378 70.237 68.868 -0.015 0.000 0.997 436 T HN -0.197 nan 8.240 nan 0.000 0.443 437 I N 2.297 122.857 120.570 -0.018 0.000 2.529 437 I HA 0.167 4.335 4.170 -0.003 0.000 0.284 437 I C 0.840 176.946 176.117 -0.017 0.000 1.082 437 I CA -0.258 61.031 61.300 -0.018 0.000 1.406 437 I CB 0.377 38.364 38.000 -0.020 0.000 1.405 437 I HN 0.872 nan 8.210 nan 0.000 0.548 438 D N 4.405 124.795 120.400 -0.017 0.000 2.531 438 D HA 0.097 4.735 4.640 -0.003 0.000 0.239 438 D C 1.193 177.484 176.300 -0.016 0.000 1.144 438 D CA 0.410 54.401 54.000 -0.016 0.000 0.869 438 D CB 1.103 41.894 40.800 -0.016 0.000 1.160 438 D HN 0.642 nan 8.370 nan 0.000 0.484 439 A N 4.021 126.832 122.820 -0.014 0.000 1.892 439 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 439 A C 1.947 179.523 177.584 -0.013 0.000 1.188 439 A CA 1.836 53.865 52.037 -0.014 0.000 0.631 439 A CB -0.627 18.366 19.000 -0.012 0.000 0.822 439 A HN 0.690 nan 8.150 nan 0.000 0.447 440 E N -0.229 119.964 120.200 -0.013 0.000 2.347 440 E HA -0.040 4.308 4.350 -0.003 0.000 0.196 440 E C 1.623 178.215 176.600 -0.014 0.000 1.008 440 E CA 1.084 57.477 56.400 -0.012 0.000 0.852 440 E CB -0.320 29.373 29.700 -0.011 0.000 0.783 440 E HN 0.318 nan 8.360 nan 0.000 0.505 441 V N 0.367 120.271 119.914 -0.017 0.000 2.407 441 V HA -0.191 3.927 4.120 -0.003 0.000 0.245 441 V C 2.347 178.429 176.094 -0.020 0.000 1.041 441 V CA 1.509 63.797 62.300 -0.020 0.000 1.040 441 V CB -0.471 31.338 31.823 -0.023 0.000 0.671 441 V HN 0.305 nan 8.190 nan 0.000 0.455 442 M N 0.558 120.147 119.600 -0.019 0.000 2.080 442 M HA -0.209 4.269 4.480 -0.003 0.000 0.260 442 M C 1.994 178.284 176.300 -0.015 0.000 1.068 442 M CA 1.958 57.248 55.300 -0.018 0.000 1.109 442 M CB -1.609 30.981 32.600 -0.018 0.000 1.342 442 M HN 0.458 nan 8.290 nan 0.000 0.405 443 N N 0.112 118.804 118.700 -0.013 0.000 2.244 443 N HA -0.106 4.632 4.740 -0.003 0.000 0.183 443 N C 1.510 177.015 175.510 -0.009 0.000 1.016 443 N CA 1.546 54.589 53.050 -0.010 0.000 0.866 443 N CB -0.015 38.466 38.487 -0.009 0.000 0.980 443 N HN 0.402 nan 8.380 nan 0.000 0.430 444 S N -0.109 115.585 115.700 -0.011 0.000 2.556 444 S HA 0.170 4.638 4.470 -0.003 0.000 0.216 444 S C 0.505 175.099 174.600 -0.011 0.000 0.970 444 S CA -0.388 57.807 58.200 -0.009 0.000 0.912 444 S CB -0.038 63.155 63.200 -0.011 0.000 0.790 444 S HN 0.134 nan 8.310 nan 0.000 0.504 445 L N 2.721 123.936 121.223 -0.014 0.000 2.534 445 L HA 0.430 4.769 4.340 -0.003 0.000 0.271 445 L C 0.251 177.114 176.870 -0.011 0.000 1.178 445 L CA -0.006 54.823 54.840 -0.019 0.000 0.907 445 L CB 0.492 42.537 42.059 -0.023 0.000 1.164 445 L HN 0.480 nan 8.230 nan 0.000 0.482 446 A N 4.164 126.977 122.820 -0.011 0.000 2.549 446 A HA 0.645 4.963 4.320 -0.003 0.000 0.297 446 A C -0.980 176.603 177.584 -0.002 0.000 1.061 446 A CA -0.536 51.503 52.037 0.003 0.000 0.690 446 A CB 1.701 20.709 19.000 0.014 0.000 1.287 446 A HN 0.314 nan 8.150 nan 0.000 0.402 447 V N 2.338 122.262 119.914 0.016 0.000 2.461 447 V HA 0.530 4.648 4.120 -0.003 0.000 0.275 447 V C 0.919 177.064 176.094 0.084 0.000 1.047 447 V CA 0.331 62.634 62.300 0.005 0.000 0.955 447 V CB 0.865 32.681 31.823 -0.012 0.000 0.988 447 V HN 1.105 nan 8.190 nan 0.000 0.471 448 T N 1.920 116.517 114.554 0.071 0.000 2.948 448 T HA 0.454 4.802 4.350 -0.003 0.000 0.285 448 T C 0.839 175.674 174.700 0.226 0.000 1.019 448 T CA -0.739 61.433 62.100 0.120 0.000 1.013 448 T CB 1.373 70.279 68.868 0.063 0.000 1.117 448 T HN 0.353 nan 8.240 nan 0.000 0.533 449 M N 0.822 120.542 119.600 0.199 0.000 2.149 449 M HA -0.051 4.427 4.480 -0.003 0.000 0.261 449 M C 1.389 177.816 176.300 0.212 0.000 1.064 449 M CA 1.653 57.085 55.300 0.220 0.000 1.102 449 M CB -1.247 31.420 32.600 0.112 0.000 1.369 449 M HN 0.718 nan 8.290 nan 0.000 0.408 450 D N 0.326 120.811 120.400 0.142 0.000 2.149 450 D HA -0.173 4.465 4.640 -0.003 0.000 0.198 450 D C 1.595 177.990 176.300 0.158 0.000 0.990 450 D CA 1.428 55.506 54.000 0.130 0.000 0.839 450 D CB -0.404 40.443 40.800 0.078 0.000 0.948 450 D HN 0.424 nan 8.370 nan 0.000 0.460 451 D N -0.444 120.017 120.400 0.103 0.000 2.117 451 D HA -0.129 4.509 4.640 -0.003 0.000 0.197 451 D C 1.991 178.342 176.300 0.084 0.000 0.987 451 D CA 0.549 54.570 54.000 0.034 0.000 0.829 451 D CB -0.380 40.354 40.800 -0.110 0.000 0.961 451 D HN 0.232 nan 8.370 nan 0.000 0.460 452 F N 1.321 121.346 119.950 0.126 0.000 2.186 452 F HA -0.021 4.504 4.527 -0.003 0.000 0.299 452 F C 2.527 178.391 175.800 0.107 0.000 1.090 452 F CA 0.885 58.950 58.000 0.108 0.000 1.307 452 F CB -0.078 38.957 39.000 0.059 0.000 1.019 452 F HN -0.163 nan 8.300 nan 0.000 0.489 453 R N -1.342 119.331 120.500 0.289 0.000 2.075 453 R HA -0.230 4.108 4.340 -0.003 0.000 0.232 453 R C 2.127 178.529 176.300 0.171 0.000 1.126 453 R CA 1.712 57.923 56.100 0.186 0.000 0.963 453 R CB -1.112 29.276 30.300 0.147 0.000 0.858 453 R HN 0.415 nan 8.270 nan 0.000 0.435 454 W N 1.617 122.941 121.300 0.040 0.000 2.338 454 W HA -0.238 4.422 4.660 -0.001 0.000 0.304 454 W C 2.227 178.755 176.519 0.015 0.000 1.212 454 W CA 2.093 59.447 57.345 0.016 0.000 1.264 454 W CB -0.181 29.276 29.460 -0.005 0.000 1.142 454 W HN 0.106 nan 8.180 nan 0.000 0.512 455 A N 0.011 122.941 122.820 0.182 0.000 1.898 455 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 455 A C 2.023 179.551 177.584 -0.092 0.000 1.181 455 A CA 1.637 53.663 52.037 -0.017 0.000 0.620 455 A CB -1.025 18.059 19.000 0.141 0.000 0.819 455 A HN 0.378 nan 8.150 nan 0.000 0.442 456 L N 0.537 121.769 121.223 0.014 0.000 2.083 456 L HA -0.174 4.164 4.340 -0.003 0.000 0.209 456 L C 2.819 179.654 176.870 -0.059 0.000 1.083 456 L CA 1.614 56.458 54.840 0.007 0.000 0.752 456 L CB -0.372 41.711 42.059 0.041 0.000 0.899 456 L HN 0.580 nan 8.230 nan 0.000 0.433 457 S N -1.694 113.933 115.700 -0.121 0.000 2.603 457 S HA -0.034 4.434 4.470 -0.003 0.000 0.229 457 S C 0.957 175.421 174.600 -0.226 0.000 0.972 457 S CA -0.030 58.082 58.200 -0.147 0.000 0.935 457 S CB -0.239 62.883 63.200 -0.131 0.000 0.769 457 S HN 0.260 nan 8.310 nan 0.000 0.536 458 Q N 1.828 121.441 119.800 -0.312 0.000 2.394 458 Q HA 0.227 4.565 4.340 -0.003 0.000 0.248 458 Q C 1.506 177.402 176.000 -0.172 0.000 0.992 458 Q CA 0.401 56.003 55.803 -0.336 0.000 0.888 458 Q CB 1.130 29.599 28.738 -0.450 0.000 1.257 458 Q HN 0.403 nan 8.270 nan 0.000 0.462 459 S N 2.728 118.342 115.700 -0.143 0.000 2.390 459 S HA -0.276 4.192 4.470 -0.003 0.000 0.234 459 S C 1.204 175.764 174.600 -0.067 0.000 1.063 459 S CA 2.172 60.321 58.200 -0.086 0.000 1.108 459 S CB 0.062 63.220 63.200 -0.069 0.000 0.975 459 S HN 0.603 nan 8.310 nan 0.000 0.442 460 N N 1.897 120.554 118.700 -0.073 0.000 2.135 460 N HA 0.062 4.800 4.740 -0.003 0.000 0.186 460 N C -0.824 174.651 175.510 -0.057 0.000 1.027 460 N CA 1.568 54.580 53.050 -0.063 0.000 0.849 460 N CB -1.773 36.677 38.487 -0.062 0.000 1.002 460 N HN 0.428 nan 8.380 nan 0.000 0.425 461 P HA 0.023 nan 4.420 nan 0.000 0.217 461 P C 1.360 178.729 177.300 0.116 0.000 1.150 461 P CA 1.196 64.369 63.100 0.122 0.000 0.832 461 P CB 0.072 31.896 31.700 0.207 0.000 0.787 462 S N -0.122 115.599 115.700 0.036 0.000 2.368 462 S HA -0.080 4.388 4.470 -0.003 0.000 0.224 462 S C 2.061 176.673 174.600 0.020 0.000 1.029 462 S CA 1.232 59.449 58.200 0.027 0.000 0.988 462 S CB -1.051 62.142 63.200 -0.013 0.000 0.838 462 S HN 0.149 nan 8.310 nan 0.000 0.462 463 A N 0.592 123.407 122.820 -0.008 0.000 2.121 463 A HA 0.091 4.409 4.320 -0.003 0.000 0.218 463 A C 1.941 179.516 177.584 -0.014 0.000 1.154 463 A CA 0.810 52.839 52.037 -0.014 0.000 0.679 463 A CB -0.344 18.639 19.000 -0.029 0.000 0.795 463 A HN 0.394 nan 8.150 nan 0.000 0.458 464 L N -0.141 121.067 121.223 -0.025 0.000 2.416 464 L HA 0.073 4.411 4.340 -0.003 0.000 0.216 464 L C 2.402 179.287 176.870 0.025 0.000 1.098 464 L CA 1.168 55.969 54.840 -0.065 0.000 0.840 464 L CB -0.308 41.597 42.059 -0.257 0.000 0.981 464 L HN 0.492 nan 8.230 nan 0.000 0.462 465 R N -1.061 119.505 120.500 0.110 0.000 2.115 465 R HA -0.080 4.258 4.340 -0.003 0.000 0.226 465 R C 1.788 178.196 176.300 0.180 0.000 1.100 465 R CA 1.186 57.400 56.100 0.189 0.000 0.980 465 R CB -0.678 29.735 30.300 0.189 0.000 0.875 465 R HN 0.342 nan 8.270 nan 0.000 0.445 466 E N 1.243 121.500 120.200 0.096 0.000 2.097 466 E HA -0.212 4.136 4.350 -0.003 0.000 0.196 466 E C 2.001 178.653 176.600 0.087 0.000 1.000 466 E CA 2.247 58.690 56.400 0.071 0.000 0.804 466 E CB -0.211 29.511 29.700 0.036 0.000 0.740 466 E HN 0.579 nan 8.360 nan 0.000 0.454 467 T N -1.628 112.968 114.554 0.069 0.000 2.802 467 T HA -0.156 4.192 4.350 -0.003 0.000 0.269 467 T C 1.220 175.959 174.700 0.065 0.000 1.062 467 T CA 1.245 63.372 62.100 0.044 0.000 1.133 467 T CB -0.161 68.709 68.868 0.003 0.000 0.852 467 T HN -0.010 nan 8.240 nan 0.000 0.485 468 V N 1.449 121.444 119.914 0.135 0.000 2.647 468 V HA 0.473 4.591 4.120 -0.003 0.000 0.305 468 V C 0.048 176.351 176.094 0.348 0.000 1.162 468 V CA -0.929 61.469 62.300 0.162 0.000 1.248 468 V CB 0.502 32.326 31.823 0.002 0.000 1.508 468 V HN 0.257 nan 8.190 nan 0.000 0.647 469 V N 0.000 120.024 119.914 0.184 0.000 2.409 469 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 469 V CA 0.000 62.354 62.300 0.090 0.000 1.235 469 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 469 V HN 0.000 nan 8.190 nan 0.000 0.556