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_B 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 SQSNPS 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 0.000 176.865 176.870 -0.009 0.000 1.165 17 L CA 0.000 54.840 54.840 0.000 0.000 0.813 17 L CB 0.000 42.063 42.059 0.006 0.000 0.961 18 K N 0.251 120.648 120.400 -0.004 0.000 2.354 18 K HA 0.734 5.051 4.320 -0.005 0.000 0.238 18 K C -0.614 175.987 176.600 0.003 0.000 1.068 18 K CA -1.006 55.278 56.287 -0.005 0.000 0.925 18 K CB 1.544 34.042 32.500 -0.004 0.000 1.286 18 K HN 0.441 nan 8.250 nan 0.000 0.500 19 Q N 1.281 121.084 119.800 0.005 0.000 2.294 19 Q HA 0.115 4.452 4.340 -0.005 0.000 0.257 19 Q C -0.963 175.044 176.000 0.010 0.000 0.955 19 Q CA -0.567 55.243 55.803 0.012 0.000 0.936 19 Q CB 0.828 29.575 28.738 0.014 0.000 1.188 19 Q HN 0.263 nan 8.270 nan 0.000 0.420 20 K N 3.053 123.461 120.400 0.013 0.000 2.118 20 K HA 0.262 4.579 4.320 -0.005 0.000 0.267 20 K C -0.646 175.960 176.600 0.009 0.000 0.991 20 K CA -0.710 55.583 56.287 0.009 0.000 0.916 20 K CB 0.767 33.272 32.500 0.008 0.000 1.041 20 K HN 0.623 nan 8.250 nan 0.000 0.455 21 N N 2.329 121.033 118.700 0.006 0.000 2.452 21 N HA 0.098 4.835 4.740 -0.005 0.000 0.266 21 N C -0.421 175.092 175.510 0.005 0.000 1.175 21 N CA 0.096 53.149 53.050 0.005 0.000 0.945 21 N CB 0.543 39.031 38.487 0.002 0.000 1.063 21 N HN 0.119 nan 8.380 nan 0.000 0.472 22 R N 2.792 123.296 120.500 0.007 0.000 2.795 22 R HA 0.330 4.667 4.340 -0.005 0.000 0.275 22 R C -1.903 174.400 176.300 0.005 0.000 0.981 22 R CA -1.725 54.380 56.100 0.008 0.000 0.917 22 R CB 0.852 31.160 30.300 0.014 0.000 1.202 22 R HN 0.330 nan 8.270 nan 0.000 0.469 23 P HA -0.094 nan 4.420 nan 0.000 0.222 23 P C 0.580 177.879 177.300 -0.002 0.000 1.147 23 P CA 1.059 64.157 63.100 -0.002 0.000 0.790 23 P CB 0.290 31.988 31.700 -0.005 0.000 0.780 24 N N -1.251 117.451 118.700 0.003 0.000 2.230 24 N HA 0.039 4.776 4.740 -0.005 0.000 0.202 24 N C 0.157 175.671 175.510 0.008 0.000 1.119 24 N CA -0.019 53.034 53.050 0.004 0.000 0.851 24 N CB -0.069 38.423 38.487 0.008 0.000 0.990 24 N HN -0.059 nan 8.380 nan 0.000 0.497 25 R N 0.442 120.948 120.500 0.009 0.000 2.294 25 R HA 0.576 4.913 4.340 -0.005 0.000 0.319 25 R C -0.707 175.597 176.300 0.007 0.000 0.984 25 R CA -0.215 55.891 56.100 0.011 0.000 0.861 25 R CB 1.121 31.430 30.300 0.014 0.000 1.104 25 R HN 0.131 nan 8.270 nan 0.000 0.451 26 L N 3.759 124.986 121.223 0.007 0.000 2.393 26 L HA 0.567 4.904 4.340 -0.005 0.000 0.260 26 L C -0.526 176.347 176.870 0.006 0.000 1.002 26 L CA -1.026 53.817 54.840 0.004 0.000 0.818 26 L CB 2.232 44.292 42.059 0.002 0.000 1.369 26 L HN 0.459 nan 8.230 nan 0.000 0.412 27 I N 1.770 122.343 120.570 0.005 0.000 2.395 27 I HA 0.169 4.336 4.170 -0.005 0.000 0.289 27 I C -0.047 176.074 176.117 0.006 0.000 1.023 27 I CA -0.643 60.660 61.300 0.006 0.000 1.350 27 I CB 1.674 39.676 38.000 0.004 0.000 1.409 27 I HN 0.197 nan 8.210 nan 0.000 0.507 28 V N 5.816 125.735 119.914 0.008 0.000 2.446 28 V HA 0.050 4.167 4.120 -0.005 0.000 0.276 28 V C 0.019 176.117 176.094 0.008 0.000 1.030 28 V CA 0.364 62.669 62.300 0.009 0.000 1.033 28 V CB 0.675 32.505 31.823 0.011 0.000 0.993 28 V HN 0.651 nan 8.190 nan 0.000 0.477 29 D N 2.993 123.397 120.400 0.007 0.000 2.419 29 D HA 0.388 5.025 4.640 -0.005 0.000 0.234 29 D C -0.304 176.001 176.300 0.008 0.000 1.014 29 D CA -0.692 53.312 54.000 0.006 0.000 0.919 29 D CB 2.126 42.928 40.800 0.004 0.000 1.366 29 D HN 0.566 nan 8.370 nan 0.000 0.490 30 E N 0.414 120.619 120.200 0.008 0.000 2.390 30 E HA 0.536 4.883 4.350 -0.005 0.000 0.261 30 E C -1.314 175.292 176.600 0.010 0.000 1.076 30 E CA -0.327 56.079 56.400 0.010 0.000 0.905 30 E CB 0.905 30.610 29.700 0.009 0.000 0.984 30 E HN 0.358 nan 8.360 nan 0.000 0.427 31 A N 5.333 128.160 122.820 0.013 0.000 3.158 31 A HA 0.309 4.626 4.320 -0.005 0.000 0.302 31 A C -0.564 177.029 177.584 0.016 0.000 1.162 31 A CA -0.634 51.410 52.037 0.013 0.000 0.824 31 A CB -0.284 18.724 19.000 0.013 0.000 1.322 31 A HN 0.553 nan 8.150 nan 0.000 0.510 32 I N 1.485 122.063 120.570 0.013 0.000 2.775 32 I HA -0.035 4.132 4.170 -0.005 0.000 0.290 32 I C 0.659 176.784 176.117 0.014 0.000 1.203 32 I CA 0.203 61.512 61.300 0.015 0.000 1.433 32 I CB 0.133 38.140 38.000 0.011 0.000 1.354 32 I HN 0.717 nan 8.210 nan 0.000 0.579 33 N N 1.760 120.471 118.700 0.019 0.000 2.936 33 N HA -0.191 4.546 4.740 -0.005 0.000 0.236 33 N C 0.166 175.687 175.510 0.020 0.000 0.930 33 N CA 1.020 54.080 53.050 0.016 0.000 0.966 33 N CB -1.139 37.352 38.487 0.006 0.000 1.090 33 N HN 0.705 nan 8.380 nan 0.000 0.592 34 E N 1.973 122.187 120.200 0.023 0.000 2.398 34 E HA 0.205 4.552 4.350 -0.005 0.000 0.263 34 E C -0.187 176.434 176.600 0.036 0.000 1.046 34 E CA -0.191 56.223 56.400 0.023 0.000 0.908 34 E CB 0.487 30.199 29.700 0.021 0.000 0.963 34 E HN 0.216 nan 8.360 nan 0.000 0.431 35 D N 2.063 122.480 120.400 0.027 0.000 2.399 35 D HA -0.006 4.631 4.640 -0.005 0.000 0.241 35 D C 0.528 176.858 176.300 0.050 0.000 1.133 35 D CA -0.081 53.939 54.000 0.034 0.000 0.890 35 D CB 0.610 41.408 40.800 -0.003 0.000 1.201 35 D HN 0.354 nan 8.370 nan 0.000 0.432 36 N N 1.158 119.911 118.700 0.088 0.000 2.430 36 N HA -0.109 4.628 4.740 -0.005 0.000 0.186 36 N C 0.707 176.254 175.510 0.062 0.000 1.032 36 N CA 0.549 53.662 53.050 0.106 0.000 0.893 36 N CB 0.088 38.693 38.487 0.198 0.000 0.957 36 N HN 0.194 nan 8.380 nan 0.000 0.442 37 S N -0.417 115.297 115.700 0.023 0.000 2.539 37 S HA 0.209 4.676 4.470 -0.005 0.000 0.221 37 S C 0.316 174.923 174.600 0.011 0.000 0.987 37 S CA -0.329 57.877 58.200 0.010 0.000 0.929 37 S CB 1.008 64.196 63.200 -0.020 0.000 0.832 37 S HN -0.084 nan 8.310 nan 0.000 0.492 38 V N 2.667 122.589 119.914 0.013 0.000 2.495 38 V HA 0.615 4.732 4.120 -0.005 0.000 0.298 38 V C -0.239 175.863 176.094 0.013 0.000 1.031 38 V CA -0.843 61.464 62.300 0.011 0.000 0.871 38 V CB 1.698 33.525 31.823 0.006 0.000 0.988 38 V HN 0.170 nan 8.190 nan 0.000 0.432 39 V N 1.602 121.522 119.914 0.009 0.000 2.864 39 V HA 0.852 4.969 4.120 -0.005 0.000 0.314 39 V C -0.220 175.876 176.094 0.004 0.000 1.073 39 V CA -0.457 61.848 62.300 0.008 0.000 0.956 39 V CB 2.107 33.934 31.823 0.006 0.000 1.023 39 V HN 0.717 nan 8.190 nan 0.000 0.435 40 S N 3.626 119.328 115.700 0.002 0.000 2.482 40 S HA 0.830 5.297 4.470 -0.005 0.000 0.303 40 S C -0.532 174.064 174.600 -0.005 0.000 1.091 40 S CA -0.600 57.599 58.200 -0.002 0.000 1.057 40 S CB 1.190 64.390 63.200 -0.001 0.000 1.031 40 S HN 0.712 nan 8.310 nan 0.000 0.485 41 L N 1.624 122.840 121.223 -0.011 0.000 2.279 41 L HA 0.634 4.971 4.340 -0.005 0.000 0.262 41 L C 0.565 177.423 176.870 -0.019 0.000 1.019 41 L CA -1.023 53.808 54.840 -0.016 0.000 0.823 41 L CB 1.781 43.826 42.059 -0.024 0.000 1.358 41 L HN 0.710 nan 8.230 nan 0.000 0.432 42 S N -0.482 115.205 115.700 -0.022 0.000 2.603 42 S HA 0.051 4.518 4.470 -0.005 0.000 0.268 42 S C 0.533 175.112 174.600 -0.035 0.000 1.317 42 S CA -0.269 57.917 58.200 -0.024 0.000 1.012 42 S CB 1.605 64.792 63.200 -0.021 0.000 0.926 42 S HN 0.655 nan 8.310 nan 0.000 0.539 43 Q N 1.607 121.386 119.800 -0.036 0.000 2.084 43 Q HA 0.053 4.391 4.340 -0.005 0.000 0.202 43 Q C -1.047 174.916 176.000 -0.062 0.000 0.978 43 Q CA 2.008 57.781 55.803 -0.050 0.000 0.844 43 Q CB -1.638 27.077 28.738 -0.040 0.000 0.898 43 Q HN 0.672 nan 8.270 nan 0.000 0.426 44 P HA -0.134 nan 4.420 nan 0.000 0.217 44 P C 0.686 177.954 177.300 -0.054 0.000 1.150 44 P CA 1.503 64.575 63.100 -0.048 0.000 0.832 44 P CB -0.034 31.647 31.700 -0.033 0.000 0.787 45 K N -0.055 120.317 120.400 -0.048 0.000 2.032 45 K HA -0.091 4.226 4.320 -0.005 0.000 0.209 45 K C 2.048 178.607 176.600 -0.069 0.000 1.048 45 K CA 1.779 58.038 56.287 -0.047 0.000 0.927 45 K CB -1.164 31.315 32.500 -0.035 0.000 0.712 45 K HN 0.021 nan 8.250 nan 0.000 0.441 46 M N 0.621 120.169 119.600 -0.087 0.000 2.080 46 M HA -0.204 4.274 4.480 -0.005 0.000 0.260 46 M C 1.524 177.705 176.300 -0.199 0.000 1.068 46 M CA 1.886 57.106 55.300 -0.134 0.000 1.109 46 M CB -0.452 32.065 32.600 -0.139 0.000 1.342 46 M HN 0.130 nan 8.290 nan 0.000 0.405 47 D N 0.142 120.435 120.400 -0.179 0.000 2.104 47 D HA -0.193 4.444 4.640 -0.005 0.000 0.194 47 D C 1.793 178.015 176.300 -0.129 0.000 0.994 47 D CA 1.322 55.212 54.000 -0.183 0.000 0.830 47 D CB -0.454 40.273 40.800 -0.121 0.000 0.959 47 D HN 0.472 nan 8.370 nan 0.000 0.452 48 E N 0.224 120.372 120.200 -0.087 0.000 2.070 48 E HA -0.157 4.190 4.350 -0.005 0.000 0.197 48 E C 1.853 178.419 176.600 -0.056 0.000 1.004 48 E CA 0.779 57.144 56.400 -0.057 0.000 0.805 48 E CB -0.037 29.638 29.700 -0.042 0.000 0.744 48 E HN 0.246 nan 8.360 nan 0.000 0.451 49 L N 0.083 121.264 121.223 -0.070 0.000 2.592 49 L HA 0.090 4.427 4.340 -0.005 0.000 0.227 49 L C 0.287 177.120 176.870 -0.062 0.000 1.127 49 L CA 0.107 54.916 54.840 -0.052 0.000 0.884 49 L CB 0.015 42.049 42.059 -0.043 0.000 1.065 49 L HN 0.160 nan 8.230 nan 0.000 0.457 50 Q N 0.425 120.152 119.800 -0.121 0.000 2.478 50 Q HA -0.176 4.161 4.340 -0.005 0.000 0.286 50 Q C -0.636 175.263 176.000 -0.168 0.000 1.299 50 Q CA 0.477 56.191 55.803 -0.148 0.000 0.826 50 Q CB -1.846 26.906 28.738 0.023 0.000 1.199 50 Q HN 0.472 nan 8.270 nan 0.000 0.451 51 L N 0.403 121.456 121.223 -0.282 0.000 2.317 51 L HA 0.672 5.010 4.340 -0.005 0.000 0.281 51 L C -0.035 176.625 176.870 -0.350 0.000 1.024 51 L CA -0.684 54.064 54.840 -0.154 0.000 0.810 51 L CB 0.779 42.796 42.059 -0.071 0.000 1.240 51 L HN -0.041 nan 8.230 nan 0.000 0.427 52 F N 0.739 120.685 119.950 -0.006 0.000 2.507 52 F HA 0.494 5.021 4.527 0.000 0.000 0.327 52 F C 0.602 176.398 175.800 -0.008 0.000 1.068 52 F CA -0.879 57.117 58.000 -0.007 0.000 0.965 52 F CB 1.272 40.268 39.000 -0.008 0.000 1.192 52 F HN 0.383 nan 8.300 nan 0.000 0.476 53 R N 0.806 121.404 120.500 0.164 0.000 2.523 53 R HA 0.239 4.576 4.340 -0.005 0.000 0.281 53 R C 1.072 177.423 176.300 0.085 0.000 0.969 53 R CA 1.541 57.694 56.100 0.089 0.000 1.093 53 R CB -0.297 30.044 30.300 0.068 0.000 0.917 53 R HN 1.016 nan 8.270 nan 0.000 0.408 54 G N 2.988 111.820 108.800 0.053 0.000 2.225 54 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.254 54 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.254 54 G C -0.316 174.610 174.900 0.044 0.000 0.988 54 G CA 0.238 45.362 45.100 0.039 0.000 0.625 54 G HN 0.697 nan 8.290 nan 0.000 0.527 55 D N 1.869 122.308 120.400 0.065 0.000 2.493 55 D HA 0.407 5.044 4.640 -0.005 0.000 0.240 55 D C 0.946 177.267 176.300 0.036 0.000 1.142 55 D CA 0.776 54.813 54.000 0.063 0.000 0.872 55 D CB 0.720 41.578 40.800 0.097 0.000 1.173 55 D HN 0.160 nan 8.370 nan 0.000 0.467 56 T N 1.565 116.134 114.554 0.026 0.000 2.870 56 T HA 0.380 4.727 4.350 -0.005 0.000 0.300 56 T C 0.293 174.984 174.700 -0.014 0.000 0.989 56 T CA -0.507 61.596 62.100 0.005 0.000 1.139 56 T CB 0.497 69.367 68.868 0.004 0.000 0.920 56 T HN 0.225 nan 8.240 nan 0.000 0.537 57 V N 1.927 121.821 119.914 -0.033 0.000 2.914 57 V HA 0.816 4.933 4.120 -0.005 0.000 0.314 57 V C -0.886 175.160 176.094 -0.080 0.000 1.084 57 V CA -1.376 60.900 62.300 -0.041 0.000 0.963 57 V CB 1.874 33.687 31.823 -0.018 0.000 1.025 57 V HN 0.634 nan 8.190 nan 0.000 0.432 58 L N 3.847 125.021 121.223 -0.081 0.000 2.296 58 L HA 0.714 5.051 4.340 -0.005 0.000 0.286 58 L C -0.722 176.125 176.870 -0.038 0.000 1.023 58 L CA -0.167 54.615 54.840 -0.096 0.000 0.812 58 L CB 1.029 43.023 42.059 -0.108 0.000 1.223 58 L HN 0.753 nan 8.230 nan 0.000 0.421 59 L N 5.090 126.297 121.223 -0.026 0.000 2.334 59 L HA 0.596 4.933 4.340 -0.005 0.000 0.276 59 L C -0.373 176.504 176.870 0.012 0.000 1.014 59 L CA -0.784 54.055 54.840 -0.002 0.000 0.815 59 L CB 1.595 43.656 42.059 0.002 0.000 1.268 59 L HN 0.527 nan 8.230 nan 0.000 0.428 60 K N 1.327 121.738 120.400 0.019 0.000 2.413 60 K HA 0.571 4.888 4.320 -0.005 0.000 0.257 60 K C -0.003 176.613 176.600 0.027 0.000 0.946 60 K CA -0.456 55.848 56.287 0.028 0.000 0.823 60 K CB 2.438 34.959 32.500 0.034 0.000 1.109 60 K HN 0.778 nan 8.250 nan 0.000 0.427 61 G N 2.365 111.181 108.800 0.026 0.000 3.271 61 G HA2 0.307 4.264 3.960 -0.005 0.000 0.174 61 G HA3 0.307 4.264 3.960 -0.005 0.000 0.174 61 G C -0.634 174.280 174.900 0.023 0.000 1.385 61 G CA -0.346 44.768 45.100 0.023 0.000 0.979 61 G HN 0.361 nan 8.290 nan 0.000 0.610 62 K N 0.006 120.414 120.400 0.014 0.000 2.106 62 K HA 0.428 4.745 4.320 -0.005 0.000 0.246 62 K C -0.380 176.209 176.600 -0.017 0.000 0.987 62 K CA -0.558 55.733 56.287 0.006 0.000 0.904 62 K CB 1.212 33.714 32.500 0.002 0.000 1.071 62 K HN 0.374 nan 8.250 nan 0.000 0.453 63 K N 1.970 122.343 120.400 -0.045 0.000 3.071 63 K HA -0.267 4.050 4.320 -0.005 0.000 0.262 63 K C -0.713 175.855 176.600 -0.053 0.000 0.977 63 K CA 0.418 56.654 56.287 -0.084 0.000 0.721 63 K CB -0.935 31.503 32.500 -0.103 0.000 1.293 63 K HN 0.642 nan 8.250 nan 0.000 0.475 64 R N -2.172 118.314 120.500 -0.024 0.000 3.863 64 R HA -0.196 4.141 4.340 -0.005 0.000 0.313 64 R C -0.240 176.068 176.300 0.013 0.000 1.202 64 R CA 1.101 57.201 56.100 -0.000 0.000 0.852 64 R CB -1.243 29.053 30.300 -0.006 0.000 1.292 64 R HN 0.318 nan 8.270 nan 0.000 0.519 65 R N 1.802 122.309 120.500 0.011 0.000 2.543 65 R HA 0.269 4.606 4.340 -0.005 0.000 0.277 65 R C 0.617 176.939 176.300 0.037 0.000 1.074 65 R CA 0.220 56.334 56.100 0.023 0.000 1.076 65 R CB 0.631 30.941 30.300 0.015 0.000 0.993 65 R HN 0.258 nan 8.270 nan 0.000 0.459 66 E N -0.091 120.140 120.200 0.051 0.000 2.369 66 E HA 0.714 5.062 4.350 -0.005 0.000 0.270 66 E C -1.267 175.365 176.600 0.054 0.000 0.909 66 E CA -0.960 55.473 56.400 0.055 0.000 0.775 66 E CB 2.516 32.265 29.700 0.082 0.000 1.270 66 E HN 0.629 nan 8.360 nan 0.000 0.445 67 A N 1.244 124.082 122.820 0.030 0.000 2.488 67 A HA 0.568 4.885 4.320 -0.005 0.000 0.298 67 A C -1.373 176.196 177.584 -0.025 0.000 1.044 67 A CA -0.555 51.496 52.037 0.024 0.000 0.693 67 A CB 1.438 20.457 19.000 0.033 0.000 1.272 67 A HN 0.278 nan 8.150 nan 0.000 0.402 68 V N 1.095 120.987 119.914 -0.037 0.000 2.398 68 V HA 0.558 4.675 4.120 -0.005 0.000 0.286 68 V C -0.173 175.902 176.094 -0.032 0.000 1.026 68 V CA -0.245 61.997 62.300 -0.096 0.000 0.868 68 V CB 0.842 32.556 31.823 -0.183 0.000 0.982 68 V HN 1.067 nan 8.190 nan 0.000 0.443 69 C N 5.123 124.404 119.300 -0.031 0.000 3.236 69 C HA 0.611 5.068 4.460 -0.005 0.000 0.312 69 C C -0.654 174.335 174.990 -0.002 0.000 1.374 69 C CA -0.780 58.235 59.018 -0.005 0.000 1.455 69 C CB 2.073 29.814 27.740 0.002 0.000 1.834 69 C HN 0.603 nan 8.230 nan 0.000 0.460 70 I N 2.084 122.659 120.570 0.008 0.000 2.365 70 I HA 0.362 4.529 4.170 -0.005 0.000 0.291 70 I C 0.160 176.284 176.117 0.010 0.000 1.004 70 I CA -0.084 61.224 61.300 0.013 0.000 1.311 70 I CB 1.174 39.184 38.000 0.017 0.000 1.401 70 I HN 0.337 nan 8.210 nan 0.000 0.491 71 V N 8.142 128.064 119.914 0.012 0.000 2.407 71 V HA 0.506 4.623 4.120 -0.005 0.000 0.278 71 V C -0.302 175.799 176.094 0.011 0.000 1.037 71 V CA -0.390 61.914 62.300 0.008 0.000 0.900 71 V CB 1.445 33.270 31.823 0.003 0.000 0.983 71 V HN 0.513 nan 8.190 nan 0.000 0.459 72 L N 5.907 127.133 121.223 0.005 0.000 2.381 72 L HA 0.589 4.926 4.340 -0.005 0.000 0.268 72 L C 0.251 177.119 176.870 -0.003 0.000 0.997 72 L CA -0.625 54.217 54.840 0.004 0.000 0.818 72 L CB 2.487 44.549 42.059 0.005 0.000 1.310 72 L HN 0.744 nan 8.230 nan 0.000 0.416 73 S N 0.117 115.814 115.700 -0.006 0.000 2.585 73 S HA 0.345 4.813 4.470 -0.005 0.000 0.273 73 S C -0.669 173.926 174.600 -0.008 0.000 1.339 73 S CA -0.417 57.776 58.200 -0.012 0.000 1.028 73 S CB 1.409 64.599 63.200 -0.016 0.000 0.906 73 S HN 0.665 nan 8.310 nan 0.000 0.528 74 D N 0.429 120.823 120.400 -0.010 0.000 2.616 74 D HA 0.221 4.858 4.640 -0.005 0.000 0.238 74 D C -0.228 176.067 176.300 -0.008 0.000 1.354 74 D CA -0.576 53.420 54.000 -0.007 0.000 0.970 74 D CB 1.459 42.256 40.800 -0.005 0.000 1.369 74 D HN 0.584 nan 8.370 nan 0.000 0.585 75 D N 0.874 121.270 120.400 -0.007 0.000 2.347 75 D HA -0.105 4.532 4.640 -0.005 0.000 0.215 75 D C 1.377 177.673 176.300 -0.006 0.000 0.976 75 D CA 0.930 54.925 54.000 -0.008 0.000 0.884 75 D CB -0.213 40.583 40.800 -0.007 0.000 0.915 75 D HN 0.352 nan 8.370 nan 0.000 0.526 76 T N -3.054 111.497 114.554 -0.005 0.000 3.129 76 T HA 0.055 4.402 4.350 -0.005 0.000 0.251 76 T C 0.828 175.526 174.700 -0.004 0.000 1.117 76 T CA -0.458 61.640 62.100 -0.004 0.000 1.034 76 T CB -0.866 68.001 68.868 -0.002 0.000 0.968 76 T HN 0.270 nan 8.240 nan 0.000 0.526 77 C N 3.192 122.489 119.300 -0.005 0.000 2.285 77 C HA 0.649 5.106 4.460 -0.005 0.000 0.335 77 C C 0.691 175.677 174.990 -0.007 0.000 1.267 77 C CA -0.734 58.281 59.018 -0.006 0.000 1.762 77 C CB -0.651 27.085 27.740 -0.006 0.000 2.365 77 C HN 0.558 nan 8.230 nan 0.000 0.527 78 S N 4.967 120.663 115.700 -0.006 0.000 2.563 78 S HA 0.002 4.469 4.470 -0.005 0.000 0.284 78 S C 0.975 175.570 174.600 -0.009 0.000 1.331 78 S CA -0.149 58.047 58.200 -0.007 0.000 1.047 78 S CB 0.634 63.832 63.200 -0.005 0.000 0.859 78 S HN 0.837 nan 8.310 nan 0.000 0.514 79 D N 1.851 122.244 120.400 -0.010 0.000 2.133 79 D HA -0.140 4.497 4.640 -0.005 0.000 0.195 79 D C 1.870 178.163 176.300 -0.011 0.000 0.997 79 D CA 1.219 55.212 54.000 -0.013 0.000 0.840 79 D CB -0.095 40.697 40.800 -0.014 0.000 0.947 79 D HN 0.778 nan 8.370 nan 0.000 0.452 80 E N 0.793 120.988 120.200 -0.008 0.000 2.489 80 E HA -0.008 4.339 4.350 -0.005 0.000 0.193 80 E C 0.083 176.681 176.600 -0.003 0.000 1.057 80 E CA 0.213 56.610 56.400 -0.005 0.000 0.866 80 E CB 0.143 29.841 29.700 -0.003 0.000 0.916 80 E HN 0.143 nan 8.360 nan 0.000 0.500 81 K N 0.518 120.915 120.400 -0.004 0.000 2.281 81 K HA 0.610 4.927 4.320 -0.005 0.000 0.242 81 K C -0.803 175.796 176.600 -0.002 0.000 0.971 81 K CA -0.894 55.392 56.287 -0.002 0.000 0.834 81 K CB 2.463 34.962 32.500 -0.001 0.000 1.181 81 K HN -0.008 nan 8.250 nan 0.000 0.435 82 I N 1.337 121.907 120.570 0.000 0.000 2.466 82 I HA 0.302 4.470 4.170 -0.005 0.000 0.289 82 I C -0.951 175.168 176.117 0.004 0.000 1.026 82 I CA -0.733 60.568 61.300 0.001 0.000 1.078 82 I CB 1.117 39.119 38.000 0.002 0.000 1.249 82 I HN 0.468 nan 8.210 nan 0.000 0.429 83 R N 8.708 129.210 120.500 0.004 0.000 2.308 83 R HA 0.673 5.010 4.340 -0.005 0.000 0.305 83 R C -0.747 175.559 176.300 0.010 0.000 1.053 83 R CA -0.369 55.735 56.100 0.006 0.000 0.957 83 R CB 1.364 31.667 30.300 0.005 0.000 1.022 83 R HN 0.674 nan 8.270 nan 0.000 0.461 84 M N 0.323 119.931 119.600 0.014 0.000 2.471 84 M HA 0.343 4.820 4.480 -0.005 0.000 0.284 84 M C -1.155 175.159 176.300 0.023 0.000 1.203 84 M CA -1.318 53.993 55.300 0.019 0.000 0.915 84 M CB 1.989 34.601 32.600 0.020 0.000 1.734 84 M HN 0.410 nan 8.290 nan 0.000 0.485 85 N N 1.685 120.404 118.700 0.030 0.000 2.327 85 N HA 0.296 5.034 4.740 -0.005 0.000 0.257 85 N C 0.306 175.839 175.510 0.037 0.000 1.281 85 N CA -0.294 52.777 53.050 0.035 0.000 0.942 85 N CB 0.665 39.178 38.487 0.044 0.000 1.199 85 N HN 0.951 nan 8.380 nan 0.000 0.532 86 R N -0.601 119.922 120.500 0.038 0.000 2.120 86 R HA -0.024 4.313 4.340 -0.005 0.000 0.234 86 R C 1.460 177.786 176.300 0.042 0.000 1.123 86 R CA 0.933 57.053 56.100 0.035 0.000 0.975 86 R CB -0.334 29.984 30.300 0.031 0.000 0.866 86 R HN 0.477 nan 8.270 nan 0.000 0.446 87 V N -0.105 119.844 119.914 0.059 0.000 2.295 87 V HA -0.220 3.897 4.120 -0.005 0.000 0.246 87 V C 2.249 178.387 176.094 0.074 0.000 1.049 87 V CA 1.614 63.959 62.300 0.076 0.000 1.024 87 V CB -0.144 31.746 31.823 0.112 0.000 0.648 87 V HN 0.177 nan 8.190 nan 0.000 0.447 88 V N -0.127 119.827 119.914 0.067 0.000 2.307 88 V HA -0.235 3.882 4.120 -0.005 0.000 0.245 88 V C 2.581 178.701 176.094 0.043 0.000 1.045 88 V CA 1.943 64.278 62.300 0.057 0.000 1.024 88 V CB -0.822 31.030 31.823 0.048 0.000 0.651 88 V HN 0.468 nan 8.190 nan 0.000 0.449 89 R N 0.425 120.946 120.500 0.035 0.000 2.096 89 R HA -0.266 4.071 4.340 -0.005 0.000 0.240 89 R C 2.231 178.545 176.300 0.024 0.000 1.139 89 R CA 2.168 58.283 56.100 0.026 0.000 0.952 89 R CB -0.727 29.586 30.300 0.021 0.000 0.854 89 R HN 0.644 nan 8.270 nan 0.000 0.436 90 N N 0.663 119.379 118.700 0.027 0.000 2.166 90 N HA -0.154 4.583 4.740 -0.005 0.000 0.186 90 N C 1.286 176.811 175.510 0.026 0.000 1.019 90 N CA 1.543 54.606 53.050 0.021 0.000 0.856 90 N CB -0.091 38.408 38.487 0.019 0.000 0.993 90 N HN 0.259 nan 8.380 nan 0.000 0.426 91 N N -0.688 118.037 118.700 0.041 0.000 2.244 91 N HA 0.001 4.738 4.740 -0.005 0.000 0.183 91 N C 0.949 176.482 175.510 0.038 0.000 1.016 91 N CA 0.572 53.651 53.050 0.049 0.000 0.866 91 N CB 0.056 38.586 38.487 0.073 0.000 0.980 91 N HN 0.244 nan 8.380 nan 0.000 0.430 92 L N 0.512 121.754 121.223 0.031 0.000 2.591 92 L HA 0.179 4.516 4.340 -0.005 0.000 0.228 92 L C 0.077 176.955 176.870 0.015 0.000 1.133 92 L CA -0.029 54.825 54.840 0.024 0.000 0.880 92 L CB 0.101 42.174 42.059 0.024 0.000 1.033 92 L HN 0.109 nan 8.230 nan 0.000 0.450 93 R N 0.034 120.540 120.500 0.010 0.000 3.416 93 R HA -0.136 4.201 4.340 -0.005 0.000 0.263 93 R C -0.600 175.700 176.300 0.001 0.000 1.053 93 R CA 0.778 56.878 56.100 -0.001 0.000 0.705 93 R CB -2.749 27.544 30.300 -0.012 0.000 1.124 93 R HN 0.312 nan 8.270 nan 0.000 0.444 94 V N -3.068 116.851 119.914 0.007 0.000 2.914 94 V HA 0.781 4.898 4.120 -0.005 0.000 0.314 94 V C 0.600 176.699 176.094 0.008 0.000 1.084 94 V CA -1.288 61.017 62.300 0.008 0.000 0.963 94 V CB 3.071 34.902 31.823 0.013 0.000 1.025 94 V HN 0.214 nan 8.190 nan 0.000 0.432 95 R N 1.938 122.442 120.500 0.007 0.000 2.856 95 R HA 0.699 5.036 4.340 -0.005 0.000 0.258 95 R C -0.839 175.465 176.300 0.008 0.000 1.066 95 R CA -1.096 55.008 56.100 0.007 0.000 1.045 95 R CB 1.491 31.793 30.300 0.004 0.000 1.178 95 R HN 0.683 nan 8.270 nan 0.000 0.499 96 L N 1.489 122.717 121.223 0.008 0.000 2.578 96 L HA -0.056 4.282 4.340 -0.005 0.000 0.279 96 L C 1.328 178.202 176.870 0.007 0.000 1.227 96 L CA 1.392 56.237 54.840 0.007 0.000 0.900 96 L CB 0.115 42.178 42.059 0.007 0.000 1.144 96 L HN 1.129 nan 8.230 nan 0.000 0.496 97 G N 1.638 110.442 108.800 0.007 0.000 2.258 97 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.233 97 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.233 97 G C 0.176 175.081 174.900 0.008 0.000 1.006 97 G CA -0.130 44.974 45.100 0.007 0.000 0.620 97 G HN 0.600 nan 8.290 nan 0.000 0.511 98 D N 0.212 120.618 120.400 0.010 0.000 2.361 98 D HA 0.493 5.130 4.640 -0.005 0.000 0.239 98 D C 0.699 177.006 176.300 0.013 0.000 1.200 98 D CA 0.036 54.043 54.000 0.012 0.000 0.915 98 D CB 1.485 42.293 40.800 0.013 0.000 1.170 98 D HN 0.215 nan 8.370 nan 0.000 0.444 99 V N 1.238 121.161 119.914 0.016 0.000 2.532 99 V HA 0.469 4.586 4.120 -0.005 0.000 0.295 99 V C 0.231 176.336 176.094 0.019 0.000 1.041 99 V CA -0.576 61.734 62.300 0.016 0.000 0.926 99 V CB 1.348 33.182 31.823 0.017 0.000 0.992 99 V HN 0.386 nan 8.190 nan 0.000 0.457 100 I N 1.389 121.969 120.570 0.017 0.000 3.145 100 I HA 0.907 5.074 4.170 -0.005 0.000 0.313 100 I C -0.102 176.026 176.117 0.018 0.000 1.122 100 I CA -0.786 60.525 61.300 0.019 0.000 0.987 100 I CB 2.246 40.256 38.000 0.016 0.000 1.236 100 I HN 0.572 nan 8.210 nan 0.000 0.453 101 S N 2.674 118.386 115.700 0.020 0.000 2.532 101 S HA 0.839 5.306 4.470 -0.005 0.000 0.301 101 S C -0.669 173.939 174.600 0.014 0.000 1.083 101 S CA -0.610 57.601 58.200 0.019 0.000 1.025 101 S CB 1.467 64.683 63.200 0.026 0.000 1.056 101 S HN 0.944 nan 8.310 nan 0.000 0.494 102 I N 2.031 122.606 120.570 0.009 0.000 2.608 102 I HA 0.559 4.726 4.170 -0.005 0.000 0.295 102 I C -1.232 174.888 176.117 0.005 0.000 1.049 102 I CA -0.625 60.677 61.300 0.003 0.000 1.063 102 I CB 1.861 39.860 38.000 -0.001 0.000 1.248 102 I HN 1.029 nan 8.210 nan 0.000 0.424 103 Q N 6.213 126.014 119.800 0.002 0.000 2.462 103 Q HA 0.619 4.956 4.340 -0.005 0.000 0.285 103 Q C -2.951 173.051 176.000 0.002 0.000 1.035 103 Q CA -2.124 53.683 55.803 0.007 0.000 0.799 103 Q CB 1.899 30.647 28.738 0.017 0.000 1.452 103 Q HN 0.256 nan 8.270 nan 0.000 0.404 104 P HA 0.029 nan 4.420 nan 0.000 0.268 104 P C -0.773 176.529 177.300 0.003 0.000 1.208 104 P CA -0.177 62.933 63.100 0.016 0.000 0.777 104 P CB 0.528 32.250 31.700 0.036 0.000 0.875 105 C N 5.072 124.365 119.300 -0.011 0.000 3.188 105 C HA 0.368 4.825 4.460 -0.005 0.000 0.230 105 C C -1.489 173.502 174.990 0.002 0.000 1.239 105 C CA -1.679 57.321 59.018 -0.031 0.000 1.494 105 C CB -0.587 27.073 27.740 -0.135 0.000 1.798 105 C HN 0.519 nan 8.230 nan 0.000 0.458 106 P HA -0.034 nan 4.420 nan 0.000 0.227 106 P C 0.846 178.170 177.300 0.040 0.000 1.161 106 P CA 1.277 64.394 63.100 0.029 0.000 0.788 106 P CB -0.006 31.710 31.700 0.028 0.000 0.822 107 D N -0.730 119.713 120.400 0.072 0.000 2.363 107 D HA -0.053 4.584 4.640 -0.005 0.000 0.226 107 D C 0.411 176.783 176.300 0.121 0.000 1.020 107 D CA -0.124 53.931 54.000 0.090 0.000 0.892 107 D CB -0.416 40.451 40.800 0.111 0.000 0.900 107 D HN -0.078 nan 8.370 nan 0.000 0.531 108 V N 1.464 121.459 119.914 0.136 0.000 2.446 108 V HA 0.093 4.210 4.120 -0.005 0.000 0.276 108 V C -0.260 175.910 176.094 0.128 0.000 1.030 108 V CA -0.357 62.058 62.300 0.191 0.000 1.033 108 V CB 0.244 32.165 31.823 0.164 0.000 0.993 108 V HN 0.078 nan 8.190 nan 0.000 0.477 109 K N 5.985 126.464 120.400 0.131 0.000 2.098 109 K HA 0.346 4.664 4.320 -0.005 0.000 0.261 109 K C -0.469 176.252 176.600 0.202 0.000 0.987 109 K CA -0.546 55.793 56.287 0.086 0.000 0.916 109 K CB 0.771 33.305 32.500 0.056 0.000 1.039 109 K HN 0.580 nan 8.250 nan 0.000 0.455 110 Y N 0.512 120.855 120.300 0.070 0.000 2.702 110 Y HA 0.034 4.581 4.550 -0.005 0.000 0.336 110 Y C 1.533 177.454 175.900 0.036 0.000 1.235 110 Y CA -0.128 58.012 58.100 0.067 0.000 1.492 110 Y CB -0.263 38.242 38.460 0.074 0.000 1.308 110 Y HN 0.647 nan 8.280 nan 0.000 0.589 111 G N 3.342 112.236 108.800 0.157 0.000 2.432 111 G HA2 0.184 4.141 3.960 -0.005 0.000 0.257 111 G HA3 0.184 4.141 3.960 -0.005 0.000 0.257 111 G C 0.597 175.524 174.900 0.045 0.000 1.238 111 G CA -0.571 44.569 45.100 0.066 0.000 0.838 111 G HN 0.689 nan 8.290 nan 0.000 0.547 112 K N 0.754 121.179 120.400 0.042 0.000 2.020 112 K HA 0.070 4.387 4.320 -0.005 0.000 0.206 112 K C 1.158 177.771 176.600 0.022 0.000 1.038 112 K CA 0.770 57.076 56.287 0.032 0.000 0.947 112 K CB 0.117 32.638 32.500 0.034 0.000 0.744 112 K HN 0.691 nan 8.250 nan 0.000 0.442 113 R N 0.756 121.283 120.500 0.044 0.000 2.740 113 R HA 0.465 4.802 4.340 -0.005 0.000 0.273 113 R C -1.272 175.088 176.300 0.101 0.000 0.998 113 R CA -0.766 55.385 56.100 0.085 0.000 0.900 113 R CB 1.182 31.609 30.300 0.212 0.000 1.223 113 R HN 0.140 nan 8.270 nan 0.000 0.466 114 I N -1.877 118.774 120.570 0.134 0.000 2.828 114 I HA 0.514 4.681 4.170 -0.005 0.000 0.302 114 I C -1.139 175.155 176.117 0.295 0.000 1.101 114 I CA -0.996 60.389 61.300 0.143 0.000 1.031 114 I CB 2.638 40.653 38.000 0.026 0.000 1.231 114 I HN 0.738 nan 8.210 nan 0.000 0.427 115 H N 4.452 123.602 119.070 0.133 0.000 2.860 115 H HA 0.667 5.220 4.556 -0.005 0.000 0.312 115 H C -1.498 173.917 175.328 0.145 0.000 0.995 115 H CA -0.846 55.289 56.048 0.145 0.000 1.311 115 H CB 1.760 31.560 29.762 0.062 0.000 1.478 115 H HN 0.720 nan 8.280 nan 0.000 0.508 116 V N 3.527 123.502 119.914 0.102 0.000 2.815 116 V HA 0.651 4.768 4.120 -0.005 0.000 0.314 116 V C -0.963 175.134 176.094 0.006 0.000 1.064 116 V CA -0.834 61.509 62.300 0.072 0.000 0.952 116 V CB 2.227 34.181 31.823 0.219 0.000 1.020 116 V HN 0.585 nan 8.190 nan 0.000 0.439 117 L N 3.797 125.041 121.223 0.036 0.000 2.401 117 L HA 0.635 4.972 4.340 -0.005 0.000 0.266 117 L C -2.562 174.341 176.870 0.054 0.000 0.991 117 L CA -1.950 52.905 54.840 0.025 0.000 0.818 117 L CB 3.306 45.300 42.059 -0.110 0.000 1.321 117 L HN 0.505 nan 8.230 nan 0.000 0.413 118 P HA 0.146 nan 4.420 nan 0.000 0.275 118 P C -0.855 176.260 177.300 -0.309 0.000 1.228 118 P CA -0.348 62.508 63.100 -0.407 0.000 0.786 118 P CB 0.770 32.237 31.700 -0.387 0.000 0.927 119 I N 3.768 124.110 120.570 -0.380 0.000 2.452 119 I HA -0.031 4.136 4.170 -0.005 0.000 0.287 119 I C 1.850 177.827 176.117 -0.233 0.000 1.079 119 I CA 0.142 61.287 61.300 -0.259 0.000 1.387 119 I CB -0.078 37.777 38.000 -0.242 0.000 1.404 119 I HN 0.501 nan 8.210 nan 0.000 0.522 120 D N 5.412 125.714 120.400 -0.163 0.000 2.220 120 D HA -0.293 4.344 4.640 -0.005 0.000 0.198 120 D C 0.836 177.058 176.300 -0.131 0.000 1.001 120 D CA 1.702 55.622 54.000 -0.132 0.000 0.875 120 D CB -0.268 40.476 40.800 -0.093 0.000 0.921 120 D HN 0.669 nan 8.370 nan 0.000 0.454 121 D N -0.572 119.746 120.400 -0.138 0.000 2.328 121 D HA -0.037 4.600 4.640 -0.005 0.000 0.221 121 D C 1.316 177.528 176.300 -0.147 0.000 1.072 121 D CA 0.854 54.782 54.000 -0.121 0.000 0.850 121 D CB -0.490 40.249 40.800 -0.101 0.000 0.922 121 D HN 0.371 nan 8.370 nan 0.000 0.516 122 T N -2.720 111.712 114.554 -0.203 0.000 3.023 122 T HA 0.146 4.493 4.350 -0.005 0.000 0.253 122 T C 1.336 175.882 174.700 -0.256 0.000 1.038 122 T CA 0.382 62.333 62.100 -0.249 0.000 0.962 122 T CB 0.011 68.666 68.868 -0.355 0.000 1.018 122 T HN 0.091 nan 8.240 nan 0.000 0.521 123 V N -1.125 118.660 119.914 -0.215 0.000 3.346 123 V HA 0.370 4.487 4.120 -0.005 0.000 0.309 123 V C 0.113 176.145 176.094 -0.104 0.000 1.457 123 V CA -0.993 61.199 62.300 -0.179 0.000 1.069 123 V CB -0.615 31.088 31.823 -0.201 0.000 0.944 123 V HN 0.474 nan 8.190 nan 0.000 0.449 124 E N 2.259 122.404 120.200 -0.092 0.000 2.415 124 E HA 0.446 4.793 4.350 -0.005 0.000 0.260 124 E C 0.976 177.550 176.600 -0.043 0.000 1.016 124 E CA 0.400 56.764 56.400 -0.061 0.000 0.924 124 E CB 0.257 29.923 29.700 -0.058 0.000 0.961 124 E HN 0.827 nan 8.360 nan 0.000 0.459 125 G N 3.869 112.652 108.800 -0.028 0.000 2.207 125 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.216 125 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.216 125 G C 0.210 175.108 174.900 -0.003 0.000 1.053 125 G CA -0.603 44.489 45.100 -0.013 0.000 0.764 125 G HN 0.651 nan 8.290 nan 0.000 0.495 126 I N 1.989 122.556 120.570 -0.005 0.000 3.417 126 I HA -0.055 4.112 4.170 -0.005 0.000 0.317 126 I C 0.916 177.053 176.117 0.034 0.000 1.257 126 I CA 1.881 63.187 61.300 0.011 0.000 1.379 126 I CB -0.315 37.692 38.000 0.012 0.000 1.419 126 I HN 0.386 nan 8.210 nan 0.000 0.507 127 T N 2.982 117.569 114.554 0.054 0.000 2.965 127 T HA 0.689 5.036 4.350 -0.005 0.000 0.306 127 T C -0.115 174.653 174.700 0.113 0.000 0.991 127 T CA -0.393 61.748 62.100 0.068 0.000 1.001 127 T CB 1.653 70.552 68.868 0.051 0.000 0.984 127 T HN 1.112 nan 8.240 nan 0.000 0.446 128 G N 2.638 111.502 108.800 0.107 0.000 3.067 128 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.686 128 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.686 128 G C -0.665 174.343 174.900 0.180 0.000 1.119 128 G CA -1.118 44.059 45.100 0.129 0.000 0.790 128 G HN 1.035 nan 8.290 nan 0.000 0.605 129 N N 1.374 120.168 118.700 0.155 0.000 2.447 129 N HA 0.103 4.840 4.740 -0.005 0.000 0.263 129 N C 1.853 177.535 175.510 0.286 0.000 1.226 129 N CA -0.040 53.124 53.050 0.190 0.000 0.906 129 N CB 0.440 39.025 38.487 0.164 0.000 1.060 129 N HN 0.487 nan 8.380 nan 0.000 0.468 130 L N 3.777 125.196 121.223 0.326 0.000 2.093 130 L HA -0.141 4.196 4.340 -0.005 0.000 0.208 130 L C 2.051 179.177 176.870 0.426 0.000 1.085 130 L CA 0.898 56.010 54.840 0.453 0.000 0.755 130 L CB -0.435 41.844 42.059 0.368 0.000 0.904 130 L HN 0.568 nan 8.230 nan 0.000 0.435 131 F N 1.184 121.248 119.950 0.190 0.000 2.075 131 F HA -0.185 4.339 4.527 -0.005 0.000 0.297 131 F C 2.596 178.469 175.800 0.120 0.000 1.113 131 F CA 1.606 59.682 58.000 0.127 0.000 1.218 131 F CB -0.054 38.991 39.000 0.075 0.000 0.984 131 F HN -0.022 nan 8.300 nan 0.000 0.472 132 E N 0.065 120.308 120.200 0.072 0.000 2.072 132 E HA -0.093 4.254 4.350 -0.005 0.000 0.190 132 E C 2.460 178.984 176.600 -0.127 0.000 0.982 132 E CA 1.416 57.771 56.400 -0.075 0.000 0.803 132 E CB -0.623 29.123 29.700 0.077 0.000 0.755 132 E HN 0.359 nan 8.360 nan 0.000 0.453 133 V N 0.013 119.878 119.914 -0.081 0.000 2.649 133 V HA -0.138 3.979 4.120 -0.005 0.000 0.248 133 V C 1.486 177.306 176.094 -0.458 0.000 1.054 133 V CA 1.319 63.442 62.300 -0.295 0.000 1.073 133 V CB -0.379 31.201 31.823 -0.405 0.000 0.699 133 V HN 0.174 nan 8.190 nan 0.000 0.463 134 Y N -1.181 119.126 120.300 0.011 0.000 2.583 134 Y HA 0.285 4.832 4.550 -0.005 0.000 0.270 134 Y C 1.988 177.863 175.900 -0.041 0.000 1.113 134 Y CA 0.153 58.277 58.100 0.040 0.000 1.307 134 Y CB -0.313 38.261 38.460 0.190 0.000 1.369 134 Y HN -0.058 nan 8.280 nan 0.000 0.506 135 L N 0.388 121.642 121.223 0.051 0.000 2.044 135 L HA -0.134 4.203 4.340 -0.005 0.000 0.205 135 L C 2.455 179.323 176.870 -0.004 0.000 1.075 135 L CA 1.408 56.267 54.840 0.031 0.000 0.747 135 L CB -0.430 41.689 42.059 0.100 0.000 0.903 135 L HN 0.150 nan 8.230 nan 0.000 0.435 136 K N 0.397 120.530 120.400 -0.445 0.000 2.020 136 K HA -0.192 4.125 4.320 -0.005 0.000 0.212 136 K C -0.372 176.129 176.600 -0.166 0.000 1.050 136 K CA 1.865 57.862 56.287 -0.483 0.000 0.929 136 K CB -0.917 31.077 32.500 -0.843 0.000 0.714 136 K HN 0.174 nan 8.250 nan 0.000 0.443 137 P HA -0.149 nan 4.420 nan 0.000 0.218 137 P C 0.913 178.194 177.300 -0.032 0.000 1.149 137 P CA 1.033 64.092 63.100 -0.069 0.000 0.817 137 P CB -0.109 31.555 31.700 -0.060 0.000 0.785 138 Y N -0.658 119.548 120.300 -0.157 0.000 2.163 138 Y HA -0.125 4.423 4.550 -0.005 0.000 0.288 138 Y C 1.798 177.493 175.900 -0.341 0.000 1.136 138 Y CA 1.612 59.553 58.100 -0.266 0.000 1.147 138 Y CB -0.774 37.458 38.460 -0.380 0.000 0.987 138 Y HN -0.198 nan 8.280 nan 0.000 0.509 139 F N -0.297 119.600 119.950 -0.088 0.000 2.743 139 F HA 0.093 4.617 4.527 -0.005 0.000 0.297 139 F C 0.605 176.282 175.800 -0.204 0.000 1.131 139 F CA -0.206 57.678 58.000 -0.193 0.000 1.426 139 F CB -0.551 38.393 39.000 -0.092 0.000 1.116 139 F HN -0.086 nan 8.300 nan 0.000 0.583 140 L N 2.281 123.493 121.223 -0.018 0.000 2.700 140 L HA -0.074 4.263 4.340 -0.005 0.000 0.272 140 L C 0.993 177.820 176.870 -0.073 0.000 1.176 140 L CA 0.026 54.833 54.840 -0.055 0.000 0.961 140 L CB -0.530 41.495 42.059 -0.057 0.000 1.249 140 L HN 0.276 nan 8.230 nan 0.000 0.487 141 E N 2.016 122.151 120.200 -0.109 0.000 3.253 141 E HA -0.341 4.006 4.350 -0.005 0.000 0.284 141 E C 1.102 177.729 176.600 0.045 0.000 0.958 141 E CA 1.169 57.535 56.400 -0.056 0.000 0.917 141 E CB -1.706 28.009 29.700 0.025 0.000 1.466 141 E HN 0.828 nan 8.360 nan 0.000 0.455 142 A N -0.652 122.147 122.820 -0.036 0.000 2.081 142 A HA 0.088 4.405 4.320 -0.005 0.000 0.214 142 A C 0.541 178.209 177.584 0.140 0.000 1.158 142 A CA 0.711 52.758 52.037 0.017 0.000 0.724 142 A CB -0.251 18.677 19.000 -0.119 0.000 0.826 142 A HN 0.312 nan 8.150 nan 0.000 0.463 143 Y N -0.190 120.080 120.300 -0.049 0.000 3.168 143 Y HA -0.235 4.312 4.550 -0.004 0.000 0.207 143 Y C 0.489 176.385 175.900 -0.006 0.000 1.280 143 Y CA 0.491 58.562 58.100 -0.049 0.000 1.235 143 Y CB -1.950 36.484 38.460 -0.042 0.000 1.370 143 Y HN 0.402 nan 8.280 nan 0.000 0.537 144 R N 1.741 122.295 120.500 0.089 0.000 2.442 144 R HA 0.185 4.522 4.340 -0.005 0.000 0.291 144 R C -2.231 174.133 176.300 0.107 0.000 1.069 144 R CA -1.516 54.635 56.100 0.085 0.000 1.022 144 R CB 0.194 30.546 30.300 0.087 0.000 0.976 144 R HN 0.042 nan 8.270 nan 0.000 0.443 145 P HA 0.132 nan 4.420 nan 0.000 0.276 145 P C -0.502 176.854 177.300 0.092 0.000 1.230 145 P CA 0.003 63.157 63.100 0.091 0.000 0.776 145 P CB 0.641 32.373 31.700 0.054 0.000 0.888 146 I N -0.588 120.051 120.570 0.115 0.000 2.865 146 I HA 0.715 4.882 4.170 -0.005 0.000 0.302 146 I C -0.943 175.277 176.117 0.171 0.000 1.140 146 I CA -1.469 59.906 61.300 0.126 0.000 1.021 146 I CB 3.224 41.299 38.000 0.124 0.000 1.233 146 I HN 0.152 nan 8.210 nan 0.000 0.427 147 R N 3.126 123.731 120.500 0.174 0.000 2.686 147 R HA 0.384 4.722 4.340 -0.005 0.000 0.286 147 R C -0.854 175.548 176.300 0.171 0.000 0.969 147 R CA -0.935 55.290 56.100 0.208 0.000 0.898 147 R CB 2.216 32.640 30.300 0.208 0.000 1.183 147 R HN 0.850 nan 8.270 nan 0.000 0.456 148 K N 1.361 121.849 120.400 0.147 0.000 2.511 148 K HA -0.040 4.277 4.320 -0.005 0.000 0.280 148 K C 0.551 177.217 176.600 0.110 0.000 1.008 148 K CA 1.847 58.203 56.287 0.116 0.000 1.050 148 K CB 0.142 32.692 32.500 0.082 0.000 0.889 148 K HN 0.837 nan 8.250 nan 0.000 0.484 149 G N 3.062 111.924 108.800 0.103 0.000 2.195 149 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.246 149 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.246 149 G C -0.379 174.585 174.900 0.107 0.000 0.984 149 G CA 0.123 45.275 45.100 0.085 0.000 0.633 149 G HN 0.731 nan 8.290 nan 0.000 0.525 150 D N 1.139 121.631 120.400 0.154 0.000 2.424 150 D HA 0.402 5.039 4.640 -0.005 0.000 0.244 150 D C 0.990 177.430 176.300 0.233 0.000 1.134 150 D CA 0.319 54.438 54.000 0.197 0.000 0.881 150 D CB 0.662 41.611 40.800 0.248 0.000 1.191 150 D HN 0.269 nan 8.370 nan 0.000 0.445 151 I N 3.289 123.970 120.570 0.185 0.000 2.412 151 I HA 0.429 4.596 4.170 -0.005 0.000 0.296 151 I C -0.180 176.068 176.117 0.217 0.000 0.987 151 I CA -0.842 60.533 61.300 0.124 0.000 1.180 151 I CB 0.808 38.822 38.000 0.023 0.000 1.340 151 I HN 0.225 nan 8.210 nan 0.000 0.455 152 F N 5.234 125.197 119.950 0.023 0.000 2.608 152 F HA 0.692 5.217 4.527 -0.004 0.000 0.309 152 F C -1.695 174.068 175.800 -0.063 0.000 1.103 152 F CA -1.235 56.752 58.000 -0.022 0.000 0.954 152 F CB 1.261 40.232 39.000 -0.047 0.000 1.267 152 F HN 0.230 nan 8.300 nan 0.000 0.444 153 L N 3.361 124.585 121.223 0.001 0.000 2.322 153 L HA 0.879 5.216 4.340 -0.005 0.000 0.279 153 L C -1.134 175.716 176.870 -0.032 0.000 1.036 153 L CA -0.654 54.127 54.840 -0.098 0.000 0.807 153 L CB 1.801 43.822 42.059 -0.064 0.000 1.226 153 L HN 0.670 nan 8.230 nan 0.000 0.433 154 V N 3.618 123.501 119.914 -0.051 0.000 2.760 154 V HA 0.415 4.532 4.120 -0.005 0.000 0.309 154 V C -0.692 175.480 176.094 0.129 0.000 1.077 154 V CA -0.790 61.560 62.300 0.083 0.000 0.910 154 V CB 1.737 33.636 31.823 0.127 0.000 1.008 154 V HN 0.653 nan 8.190 nan 0.000 0.424 155 H N 2.426 121.607 119.070 0.186 0.000 2.527 155 H HA 0.637 5.190 4.556 -0.005 0.000 0.321 155 H C 0.205 175.608 175.328 0.126 0.000 1.087 155 H CA 0.058 56.209 56.048 0.171 0.000 1.337 155 H CB 2.156 31.972 29.762 0.090 0.000 1.440 155 H HN 0.872 nan 8.280 nan 0.000 0.490 156 G N 1.257 110.135 108.800 0.130 0.000 2.732 156 G HA2 0.450 4.407 3.960 -0.005 0.000 0.295 156 G HA3 0.450 4.407 3.960 -0.005 0.000 0.295 156 G C 0.411 175.177 174.900 -0.223 0.000 1.456 156 G CA 0.051 44.948 45.100 -0.338 0.000 1.050 156 G HN 0.874 nan 8.290 nan 0.000 0.525 157 G N 1.765 110.479 108.800 -0.143 0.000 2.634 157 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.309 157 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.309 157 G C 1.082 175.996 174.900 0.023 0.000 1.265 157 G CA 0.890 45.958 45.100 -0.054 0.000 0.998 157 G HN 0.928 nan 8.290 nan 0.000 0.551 158 M N 1.049 120.674 119.600 0.041 0.000 2.626 158 M HA 0.310 4.787 4.480 -0.005 0.000 0.262 158 M C 0.942 177.300 176.300 0.097 0.000 1.256 158 M CA 0.191 55.532 55.300 0.069 0.000 0.981 158 M CB 0.186 32.812 32.600 0.043 0.000 1.492 158 M HN 0.397 nan 8.290 nan 0.000 0.474 159 R N -0.047 120.531 120.500 0.129 0.000 2.867 159 R HA 0.815 5.152 4.340 -0.005 0.000 0.268 159 R C -1.662 174.698 176.300 0.100 0.000 1.014 159 R CA -0.442 55.731 56.100 0.120 0.000 0.946 159 R CB 2.344 32.741 30.300 0.161 0.000 1.208 159 R HN 0.157 nan 8.270 nan 0.000 0.477 160 A N 1.883 124.652 122.820 -0.085 0.000 2.371 160 A HA 0.658 4.975 4.320 -0.005 0.000 0.311 160 A C -1.361 176.038 177.584 -0.309 0.000 1.068 160 A CA -0.547 51.306 52.037 -0.305 0.000 0.744 160 A CB 1.752 20.392 19.000 -0.600 0.000 1.239 160 A HN 0.339 nan 8.150 nan 0.000 0.435 161 V N 1.748 121.417 119.914 -0.409 0.000 2.656 161 V HA 0.428 4.545 4.120 -0.005 0.000 0.307 161 V C -0.186 175.478 176.094 -0.716 0.000 1.051 161 V CA -0.567 61.327 62.300 -0.678 0.000 0.893 161 V CB 1.851 33.009 31.823 -1.109 0.000 0.999 161 V HN 0.996 nan 8.190 nan 0.000 0.426 162 E N 2.606 122.364 120.200 -0.736 0.000 2.156 162 E HA 0.604 4.951 4.350 -0.005 0.000 0.279 162 E C -1.662 174.411 176.600 -0.879 0.000 0.965 162 E CA -0.364 55.662 56.400 -0.623 0.000 0.789 162 E CB 1.071 30.540 29.700 -0.385 0.000 1.098 162 E HN 0.499 nan 8.360 nan 0.000 0.397 163 F N 2.399 121.934 119.950 -0.692 0.000 2.538 163 F HA 0.440 4.964 4.527 -0.005 0.000 0.325 163 F C 0.234 175.732 175.800 -0.505 0.000 1.066 163 F CA -0.859 56.743 58.000 -0.663 0.000 0.946 163 F CB 1.616 40.042 39.000 -0.955 0.000 1.199 163 F HN 0.181 nan 8.300 nan 0.000 0.473 164 K N 1.532 121.907 120.400 -0.040 0.000 2.292 164 K HA 0.593 4.911 4.320 -0.005 0.000 0.257 164 K C -1.476 175.206 176.600 0.136 0.000 0.940 164 K CA -0.654 55.658 56.287 0.042 0.000 0.811 164 K CB 1.695 34.191 32.500 -0.006 0.000 1.120 164 K HN 0.485 nan 8.250 nan 0.000 0.428 165 V N 5.237 125.291 119.914 0.232 0.000 2.421 165 V HA -0.007 4.110 4.120 -0.005 0.000 0.271 165 V C 1.044 177.203 176.094 0.108 0.000 1.031 165 V CA -0.054 62.372 62.300 0.209 0.000 1.032 165 V CB 0.925 32.895 31.823 0.246 0.000 1.009 165 V HN 0.697 nan 8.190 nan 0.000 0.477 166 V N 3.152 123.099 119.914 0.055 0.000 2.795 166 V HA 0.211 4.328 4.120 -0.005 0.000 0.243 166 V C 0.599 176.739 176.094 0.078 0.000 1.069 166 V CA 0.883 63.199 62.300 0.027 0.000 1.089 166 V CB 0.395 32.173 31.823 -0.074 0.000 0.756 166 V HN 0.883 nan 8.190 nan 0.000 0.471 167 E N -0.202 120.069 120.200 0.118 0.000 2.372 167 E HA 0.535 4.882 4.350 -0.005 0.000 0.279 167 E C -0.719 175.948 176.600 0.112 0.000 0.946 167 E CA -0.260 56.208 56.400 0.112 0.000 0.769 167 E CB 2.146 31.915 29.700 0.114 0.000 1.230 167 E HN 0.306 nan 8.360 nan 0.000 0.442 168 T N -0.200 114.399 114.554 0.076 0.000 2.906 168 T HA 0.757 5.104 4.350 -0.005 0.000 0.295 168 T C -1.259 173.462 174.700 0.036 0.000 1.075 168 T CA -0.921 61.217 62.100 0.063 0.000 1.005 168 T CB 1.710 70.617 68.868 0.065 0.000 1.136 168 T HN 0.301 nan 8.240 nan 0.000 0.498 169 D N 1.968 122.389 120.400 0.034 0.000 2.479 169 D HA 0.485 5.122 4.640 -0.005 0.000 0.246 169 D C -2.846 173.470 176.300 0.026 0.000 1.336 169 D CA -1.601 52.410 54.000 0.019 0.000 0.967 169 D CB 1.805 42.615 40.800 0.018 0.000 1.275 169 D HN 0.267 nan 8.370 nan 0.000 0.577 170 P HA 0.183 nan 4.420 nan 0.000 0.270 170 P C -0.751 176.521 177.300 -0.047 0.000 1.223 170 P CA -0.477 62.614 63.100 -0.016 0.000 0.785 170 P CB 0.958 32.645 31.700 -0.021 0.000 0.923 171 S N 0.988 116.639 115.700 -0.083 0.000 2.503 171 S HA 0.574 5.041 4.470 -0.005 0.000 0.301 171 S C -1.809 172.656 174.600 -0.225 0.000 1.087 171 S CA -1.399 56.738 58.200 -0.105 0.000 1.042 171 S CB 0.391 63.561 63.200 -0.050 0.000 1.043 171 S HN 0.345 nan 8.310 nan 0.000 0.489 172 P HA 0.272 nan 4.420 nan 0.000 0.274 172 P C -1.152 176.121 177.300 -0.046 0.000 1.352 172 P CA 0.076 63.093 63.100 -0.138 0.000 0.947 172 P CB -0.118 31.551 31.700 -0.052 0.000 1.437 173 Y N -0.668 119.662 120.300 0.050 0.000 2.588 173 Y HA 0.682 5.230 4.550 -0.004 0.000 0.343 173 Y C -0.287 175.647 175.900 0.056 0.000 1.065 173 Y CA -2.067 56.066 58.100 0.055 0.000 1.038 173 Y CB 0.529 39.023 38.460 0.056 0.000 1.297 173 Y HN 0.093 nan 8.280 nan 0.000 0.467 174 C N 0.721 120.197 119.300 0.294 0.000 3.320 174 C HA 0.785 5.242 4.460 -0.005 0.000 0.335 174 C C -1.461 173.637 174.990 0.181 0.000 1.430 174 C CA -1.022 58.125 59.018 0.215 0.000 1.271 174 C CB 1.106 28.923 27.740 0.128 0.000 1.609 174 C HN 0.919 nan 8.230 nan 0.000 0.457 175 I N 2.299 122.985 120.570 0.194 0.000 2.385 175 I HA 0.355 4.522 4.170 -0.005 0.000 0.294 175 I C 0.059 176.197 176.117 0.036 0.000 0.988 175 I CA -0.283 61.121 61.300 0.172 0.000 1.265 175 I CB 1.680 39.890 38.000 0.350 0.000 1.388 175 I HN 0.611 nan 8.210 nan 0.000 0.480 176 V N 6.374 126.246 119.914 -0.069 0.000 2.313 176 V HA 0.297 4.414 4.120 -0.005 0.000 0.252 176 V C 0.925 176.795 176.094 -0.373 0.000 1.112 176 V CA -0.505 61.648 62.300 -0.245 0.000 0.984 176 V CB 0.083 31.640 31.823 -0.443 0.000 1.157 176 V HN 0.861 nan 8.190 nan 0.000 0.493 177 A N 6.643 129.194 122.820 -0.448 0.000 2.272 177 A HA 0.604 4.921 4.320 -0.005 0.000 0.275 177 A C -1.001 176.258 177.584 -0.542 0.000 1.096 177 A CA -1.269 50.316 52.037 -0.754 0.000 0.822 177 A CB 0.064 18.581 19.000 -0.804 0.000 1.088 177 A HN 0.575 nan 8.150 nan 0.000 0.495 178 P HA -0.114 nan 4.420 nan 0.000 0.218 178 P C 0.139 177.339 177.300 -0.165 0.000 1.146 178 P CA 1.376 64.310 63.100 -0.276 0.000 0.813 178 P CB 0.149 31.734 31.700 -0.193 0.000 0.778 179 D N -2.225 118.080 120.400 -0.158 0.000 2.340 179 D HA 0.022 4.659 4.640 -0.005 0.000 0.220 179 D C 0.151 176.397 176.300 -0.089 0.000 1.039 179 D CA 0.590 54.538 54.000 -0.087 0.000 0.866 179 D CB -0.424 40.353 40.800 -0.039 0.000 0.913 179 D HN 0.121 nan 8.370 nan 0.000 0.523 180 T N 0.811 115.285 114.554 -0.133 0.000 2.832 180 T HA 0.249 4.597 4.350 -0.005 0.000 0.296 180 T C 0.494 175.114 174.700 -0.134 0.000 0.968 180 T CA -0.435 61.591 62.100 -0.123 0.000 1.107 180 T CB 2.023 70.793 68.868 -0.164 0.000 0.916 180 T HN -0.250 nan 8.240 nan 0.000 0.517 181 V N 5.394 125.231 119.914 -0.129 0.000 2.488 181 V HA 0.289 4.406 4.120 -0.005 0.000 0.277 181 V C 0.311 176.225 176.094 -0.299 0.000 1.046 181 V CA -0.388 61.772 62.300 -0.234 0.000 0.986 181 V CB 0.464 32.148 31.823 -0.232 0.000 0.989 181 V HN 0.742 nan 8.190 nan 0.000 0.475 182 I N 5.396 125.763 120.570 -0.338 0.000 2.354 182 I HA 0.367 4.534 4.170 -0.005 0.000 0.286 182 I C -0.112 175.841 176.117 -0.274 0.000 1.007 182 I CA -0.393 60.794 61.300 -0.188 0.000 1.167 182 I CB 0.597 38.636 38.000 0.064 0.000 1.320 182 I HN 0.581 nan 8.210 nan 0.000 0.458 183 H N 5.670 124.773 119.070 0.055 0.000 2.517 183 H HA 0.255 4.808 4.556 -0.005 0.000 0.317 183 H C 0.125 175.616 175.328 0.272 0.000 1.080 183 H CA -0.540 55.577 56.048 0.115 0.000 1.301 183 H CB 1.849 31.654 29.762 0.072 0.000 1.425 183 H HN 0.832 nan 8.280 nan 0.000 0.471 184 C N 1.382 120.872 119.300 0.317 0.000 3.101 184 C HA 0.198 4.655 4.460 -0.005 0.000 0.253 184 C C 0.524 175.667 174.990 0.255 0.000 1.754 184 C CA -0.806 58.380 59.018 0.280 0.000 1.756 184 C CB -0.709 27.179 27.740 0.248 0.000 3.227 184 C HN 0.776 nan 8.230 nan 0.000 0.483 185 E N 1.724 122.102 120.200 0.297 0.000 2.266 185 E HA 0.629 4.976 4.350 -0.005 0.000 0.277 185 E C 0.214 176.969 176.600 0.258 0.000 1.018 185 E CA 0.443 56.972 56.400 0.215 0.000 0.840 185 E CB 1.690 31.475 29.700 0.142 0.000 1.082 185 E HN 1.163 nan 8.360 nan 0.000 0.395 186 G N 1.771 110.661 108.800 0.149 0.000 2.359 186 G HA2 -0.014 3.943 3.960 -0.005 0.000 0.303 186 G HA3 -0.014 3.943 3.960 -0.005 0.000 0.303 186 G C -1.386 173.551 174.900 0.062 0.000 1.293 186 G CA -0.625 44.545 45.100 0.116 0.000 0.964 186 G HN 0.597 nan 8.290 nan 0.000 0.531 187 E N 0.833 121.056 120.200 0.039 0.000 2.290 187 E HA 0.569 4.917 4.350 -0.005 0.000 0.277 187 E C -1.905 174.689 176.600 -0.011 0.000 1.035 187 E CA -1.081 55.325 56.400 0.011 0.000 0.873 187 E CB 0.642 30.345 29.700 0.005 0.000 1.029 187 E HN 0.331 nan 8.360 nan 0.000 0.419 188 P HA 0.013 nan 4.420 nan 0.000 0.266 188 P C -0.518 176.743 177.300 -0.065 0.000 1.195 188 P CA 0.224 63.287 63.100 -0.062 0.000 0.768 188 P CB 0.373 32.022 31.700 -0.084 0.000 0.838 189 I N 2.453 122.974 120.570 -0.081 0.000 2.648 189 I HA -0.001 4.166 4.170 -0.005 0.000 0.284 189 I C 1.131 177.199 176.117 -0.082 0.000 1.153 189 I CA 0.135 61.390 61.300 -0.075 0.000 1.426 189 I CB 0.198 38.150 38.000 -0.080 0.000 1.381 189 I HN 0.160 nan 8.210 nan 0.000 0.571 190 K N 5.355 125.716 120.400 -0.065 0.000 2.350 190 K HA 0.074 4.391 4.320 -0.005 0.000 0.279 190 K C 0.942 177.500 176.600 -0.070 0.000 1.027 190 K CA -0.424 55.824 56.287 -0.065 0.000 0.969 190 K CB 0.969 33.439 32.500 -0.050 0.000 0.954 190 K HN 0.383 nan 8.250 nan 0.000 0.474 191 R N 3.057 123.512 120.500 -0.076 0.000 2.105 191 R HA -0.185 4.152 4.340 -0.005 0.000 0.239 191 R C 1.071 177.335 176.300 -0.060 0.000 1.135 191 R CA 1.927 57.981 56.100 -0.076 0.000 0.967 191 R CB -0.035 30.218 30.300 -0.078 0.000 0.861 191 R HN 0.705 nan 8.270 nan 0.000 0.442 192 E N -0.024 120.145 120.200 -0.053 0.000 2.110 192 E HA -0.184 4.163 4.350 -0.005 0.000 0.193 192 E C 1.467 178.041 176.600 -0.044 0.000 0.988 192 E CA 1.305 57.678 56.400 -0.045 0.000 0.804 192 E CB -0.146 29.530 29.700 -0.039 0.000 0.745 192 E HN 0.437 nan 8.360 nan 0.000 0.458 193 D N 0.680 121.054 120.400 -0.045 0.000 2.097 193 D HA -0.158 4.479 4.640 -0.005 0.000 0.195 193 D C 1.918 178.191 176.300 -0.044 0.000 0.989 193 D CA 1.109 55.083 54.000 -0.042 0.000 0.827 193 D CB -0.090 40.686 40.800 -0.041 0.000 0.966 193 D HN 0.049 nan 8.370 nan 0.000 0.456 194 E N 0.602 120.773 120.200 -0.049 0.000 2.208 194 E HA -0.089 4.258 4.350 -0.005 0.000 0.193 194 E C 1.794 178.366 176.600 -0.046 0.000 0.988 194 E CA 0.645 57.017 56.400 -0.047 0.000 0.828 194 E CB 0.109 29.776 29.700 -0.055 0.000 0.763 194 E HN 0.159 nan 8.360 nan 0.000 0.478 195 E N 0.270 120.441 120.200 -0.048 0.000 2.106 195 E HA -0.187 4.160 4.350 -0.005 0.000 0.192 195 E C 1.846 178.419 176.600 -0.044 0.000 0.984 195 E CA 0.742 57.115 56.400 -0.045 0.000 0.806 195 E CB -0.017 29.657 29.700 -0.044 0.000 0.750 195 E HN 0.442 nan 8.360 nan 0.000 0.458 196 E N 0.525 120.698 120.200 -0.045 0.000 2.110 196 E HA -0.149 4.198 4.350 -0.005 0.000 0.193 196 E C 2.114 178.682 176.600 -0.053 0.000 0.988 196 E CA 1.052 57.423 56.400 -0.047 0.000 0.804 196 E CB 0.053 29.726 29.700 -0.045 0.000 0.745 196 E HN 0.023 nan 8.360 nan 0.000 0.458 197 S N 0.323 115.993 115.700 -0.050 0.000 2.368 197 S HA -0.125 4.343 4.470 -0.005 0.000 0.224 197 S C 2.064 176.633 174.600 -0.051 0.000 1.029 197 S CA 0.835 59.004 58.200 -0.051 0.000 0.988 197 S CB -0.267 62.908 63.200 -0.042 0.000 0.838 197 S HN 0.415 nan 8.310 nan 0.000 0.462 198 L N 1.380 122.576 121.223 -0.045 0.000 2.083 198 L HA 0.018 4.355 4.340 -0.005 0.000 0.209 198 L C 0.855 177.697 176.870 -0.048 0.000 1.083 198 L CA 1.366 56.181 54.840 -0.041 0.000 0.752 198 L CB -0.220 41.817 42.059 -0.036 0.000 0.899 198 L HN 0.289 nan 8.230 nan 0.000 0.433 199 N N 0.545 119.212 118.700 -0.054 0.000 2.453 199 N HA 0.088 4.825 4.740 -0.005 0.000 0.270 199 N C -0.555 174.908 175.510 -0.077 0.000 1.195 199 N CA -0.028 52.984 53.050 -0.063 0.000 0.902 199 N CB 0.270 38.722 38.487 -0.059 0.000 1.186 199 N HN 0.402 nan 8.380 nan 0.000 0.510 200 E N 0.054 120.205 120.200 -0.083 0.000 2.437 200 E HA 0.026 4.373 4.350 -0.005 0.000 0.263 200 E C -0.054 176.473 176.600 -0.121 0.000 1.030 200 E CA 0.082 56.420 56.400 -0.105 0.000 0.934 200 E CB 1.199 30.832 29.700 -0.113 0.000 0.943 200 E HN -0.067 nan 8.360 nan 0.000 0.444 201 V N 3.148 122.978 119.914 -0.141 0.000 2.529 201 V HA 0.213 4.330 4.120 -0.005 0.000 0.292 201 V C 0.850 176.825 176.094 -0.198 0.000 1.028 201 V CA 0.572 62.780 62.300 -0.153 0.000 1.074 201 V CB 0.698 32.427 31.823 -0.156 0.000 0.958 201 V HN 0.742 nan 8.190 nan 0.000 0.481 202 G N 2.488 111.183 108.800 -0.175 0.000 2.735 202 G HA2 0.444 4.401 3.960 -0.005 0.000 0.301 202 G HA3 0.444 4.401 3.960 -0.005 0.000 0.301 202 G C -0.023 174.770 174.900 -0.179 0.000 1.279 202 G CA -0.466 44.493 45.100 -0.234 0.000 1.019 202 G HN 0.510 nan 8.290 nan 0.000 0.497 203 Y N -0.133 120.140 120.300 -0.044 0.000 2.298 203 Y HA -0.117 4.430 4.550 -0.005 0.000 0.287 203 Y C 2.474 178.359 175.900 -0.024 0.000 1.164 203 Y CA 1.473 59.556 58.100 -0.028 0.000 1.229 203 Y CB -0.080 38.371 38.460 -0.014 0.000 0.977 203 Y HN 0.339 nan 8.280 nan 0.000 0.538 204 D N -0.444 120.016 120.400 0.100 0.000 2.310 204 D HA -0.118 4.519 4.640 -0.005 0.000 0.212 204 D C 1.014 177.322 176.300 0.013 0.000 0.965 204 D CA 1.027 55.056 54.000 0.048 0.000 0.879 204 D CB -0.249 40.563 40.800 0.020 0.000 0.921 204 D HN 0.452 nan 8.370 nan 0.000 0.510 205 D N 0.089 120.483 120.400 -0.010 0.000 2.328 205 D HA 0.059 4.697 4.640 -0.005 0.000 0.226 205 D C 0.411 176.709 176.300 -0.004 0.000 1.066 205 D CA 0.148 54.122 54.000 -0.044 0.000 0.861 205 D CB 0.957 41.704 40.800 -0.089 0.000 0.912 205 D HN 0.277 nan 8.370 nan 0.000 0.521 206 I N 1.115 121.709 120.570 0.040 0.000 2.382 206 I HA 0.301 4.468 4.170 -0.005 0.000 0.285 206 I C 0.716 176.868 176.117 0.059 0.000 1.007 206 I CA -0.698 60.640 61.300 0.063 0.000 1.142 206 I CB 1.933 39.989 38.000 0.095 0.000 1.289 206 I HN -0.244 nan 8.210 nan 0.000 0.453 207 G N 2.829 111.665 108.800 0.061 0.000 2.410 207 G HA2 0.503 4.460 3.960 -0.005 0.000 0.330 207 G HA3 0.503 4.460 3.960 -0.005 0.000 0.330 207 G C 0.766 175.689 174.900 0.038 0.000 1.142 207 G CA -0.134 44.996 45.100 0.050 0.000 0.902 207 G HN 0.967 nan 8.290 nan 0.000 0.491 208 G N -1.257 107.558 108.800 0.026 0.000 2.168 208 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.257 208 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.257 208 G C 0.559 175.465 174.900 0.010 0.000 0.997 208 G CA 0.606 45.716 45.100 0.016 0.000 0.708 208 G HN 1.151 nan 8.290 nan 0.000 0.520 209 C N -0.397 118.911 119.300 0.012 0.000 2.994 209 C HA 0.401 4.858 4.460 -0.005 0.000 0.250 209 C C 2.007 176.996 174.990 -0.002 0.000 1.814 209 C CA -0.001 59.020 59.018 0.006 0.000 1.730 209 C CB -0.398 27.353 27.740 0.017 0.000 3.258 209 C HN 0.663 nan 8.230 nan 0.000 0.472 210 R N 1.940 122.437 120.500 -0.005 0.000 2.083 210 R HA -0.122 4.215 4.340 -0.005 0.000 0.237 210 R C 2.055 178.341 176.300 -0.023 0.000 1.137 210 R CA 1.529 57.619 56.100 -0.017 0.000 0.951 210 R CB -0.016 30.277 30.300 -0.011 0.000 0.851 210 R HN 0.477 nan 8.270 nan 0.000 0.434 211 K N -0.069 120.322 120.400 -0.015 0.000 2.097 211 K HA -0.198 4.119 4.320 -0.005 0.000 0.206 211 K C 2.209 178.800 176.600 -0.015 0.000 1.049 211 K CA 1.792 58.071 56.287 -0.013 0.000 0.933 211 K CB 0.008 32.504 32.500 -0.007 0.000 0.717 211 K HN 0.275 nan 8.250 nan 0.000 0.442 212 Q N 0.541 120.332 119.800 -0.016 0.000 2.137 212 Q HA 0.005 4.342 4.340 -0.005 0.000 0.198 212 Q C 2.037 178.030 176.000 -0.012 0.000 0.960 212 Q CA 0.822 56.618 55.803 -0.012 0.000 0.847 212 Q CB -0.034 28.695 28.738 -0.015 0.000 0.915 212 Q HN 0.216 nan 8.270 nan 0.000 0.448 213 L N -0.034 121.169 121.223 -0.034 0.000 2.131 213 L HA -0.152 4.185 4.340 -0.005 0.000 0.210 213 L C 2.269 179.070 176.870 -0.115 0.000 1.092 213 L CA 0.982 55.767 54.840 -0.091 0.000 0.759 213 L CB -0.559 41.404 42.059 -0.160 0.000 0.903 213 L HN 0.242 nan 8.230 nan 0.000 0.435 214 A N -0.537 122.239 122.820 -0.074 0.000 1.897 214 A HA -0.209 4.108 4.320 -0.005 0.000 0.215 214 A C 2.221 179.797 177.584 -0.014 0.000 1.181 214 A CA 1.164 53.172 52.037 -0.050 0.000 0.620 214 A CB -0.386 18.595 19.000 -0.032 0.000 0.821 214 A HN 0.409 nan 8.150 nan 0.000 0.443 215 Q N -0.513 119.287 119.800 -0.001 0.000 2.152 215 Q HA -0.161 4.176 4.340 -0.005 0.000 0.206 215 Q C 1.961 177.981 176.000 0.033 0.000 0.985 215 Q CA 1.710 57.526 55.803 0.021 0.000 0.863 215 Q CB -0.329 28.422 28.738 0.022 0.000 0.904 215 Q HN 0.753 nan 8.270 nan 0.000 0.422 216 I N 0.368 120.953 120.570 0.026 0.000 2.286 216 I HA -0.256 3.912 4.170 -0.005 0.000 0.245 216 I C 2.123 178.272 176.117 0.054 0.000 1.104 216 I CA 1.036 62.369 61.300 0.056 0.000 1.397 216 I CB -0.145 37.905 38.000 0.084 0.000 1.072 216 I HN 0.110 nan 8.210 nan 0.000 0.417 217 K N 0.826 121.231 120.400 0.008 0.000 2.097 217 K HA -0.226 4.091 4.320 -0.005 0.000 0.206 217 K C 1.961 178.603 176.600 0.070 0.000 1.049 217 K CA 1.780 58.081 56.287 0.023 0.000 0.933 217 K CB -0.200 32.279 32.500 -0.035 0.000 0.717 217 K HN 0.524 nan 8.250 nan 0.000 0.442 218 E N 0.653 120.894 120.200 0.069 0.000 2.152 218 E HA -0.137 4.210 4.350 -0.005 0.000 0.192 218 E C 1.790 178.468 176.600 0.130 0.000 0.983 218 E CA 0.932 57.400 56.400 0.113 0.000 0.818 218 E CB -0.059 29.696 29.700 0.093 0.000 0.758 218 E HN 0.246 nan 8.360 nan 0.000 0.467 219 M N 0.338 119.987 119.600 0.081 0.000 2.516 219 M HA 0.091 4.568 4.480 -0.005 0.000 0.259 219 M C 1.509 177.818 176.300 0.015 0.000 1.146 219 M CA 0.246 55.575 55.300 0.047 0.000 1.122 219 M CB 1.036 33.661 32.600 0.043 0.000 1.341 219 M HN 0.024 nan 8.290 nan 0.000 0.478 220 V N -0.990 118.953 119.914 0.049 0.000 3.001 220 V HA 0.025 4.143 4.120 -0.005 0.000 0.228 220 V C 1.899 178.031 176.094 0.063 0.000 1.204 220 V CA 0.923 63.255 62.300 0.054 0.000 1.247 220 V CB -0.075 31.813 31.823 0.107 0.000 1.093 220 V HN 0.204 nan 8.190 nan 0.000 0.504 221 E N 0.618 120.875 120.200 0.095 0.000 2.072 221 E HA -0.171 4.176 4.350 -0.005 0.000 0.190 221 E C 1.959 178.619 176.600 0.100 0.000 0.982 221 E CA 1.274 57.737 56.400 0.104 0.000 0.803 221 E CB -0.251 29.521 29.700 0.121 0.000 0.755 221 E HN 0.336 nan 8.360 nan 0.000 0.453 222 L N 1.148 122.454 121.223 0.138 0.000 2.017 222 L HA -0.040 4.297 4.340 -0.005 0.000 0.208 222 L C -1.081 175.943 176.870 0.256 0.000 1.073 222 L CA 1.898 56.882 54.840 0.240 0.000 0.745 222 L CB -1.121 41.125 42.059 0.311 0.000 0.894 222 L HN 0.177 nan 8.230 nan 0.000 0.432 223 P HA -0.149 nan 4.420 nan 0.000 0.223 223 P C 2.090 179.354 177.300 -0.061 0.000 1.151 223 P CA 1.422 64.333 63.100 -0.315 0.000 0.787 223 P CB 0.024 31.305 31.700 -0.699 0.000 0.788 224 L N -1.238 119.989 121.223 0.006 0.000 2.209 224 L HA 0.049 4.386 4.340 -0.005 0.000 0.207 224 L C 2.972 179.862 176.870 0.033 0.000 1.094 224 L CA 0.885 55.756 54.840 0.052 0.000 0.790 224 L CB -0.357 41.736 42.059 0.058 0.000 0.932 224 L HN -0.104 nan 8.230 nan 0.000 0.447 225 R N -1.020 119.473 120.500 -0.012 0.000 2.057 225 R HA -0.006 4.331 4.340 -0.005 0.000 0.224 225 R C 0.523 176.648 176.300 -0.292 0.000 1.136 225 R CA 0.812 56.801 56.100 -0.185 0.000 0.968 225 R CB 0.338 30.485 30.300 -0.256 0.000 0.863 225 R HN 0.267 nan 8.270 nan 0.000 0.433 226 H N 0.140 119.310 119.070 0.166 0.000 2.317 226 H HA 0.208 4.761 4.556 -0.004 0.000 0.231 226 H C -1.983 173.520 175.328 0.291 0.000 1.442 226 H CA -2.016 54.147 56.048 0.190 0.000 1.336 226 H CB 1.390 31.255 29.762 0.171 0.000 1.533 226 H HN 0.293 nan 8.280 nan 0.000 0.522 227 P HA -0.080 nan 4.420 nan 0.000 0.223 227 P C 1.490 178.989 177.300 0.331 0.000 1.151 227 P CA 0.713 64.012 63.100 0.331 0.000 0.787 227 P CB 0.361 32.258 31.700 0.328 0.000 0.788 228 A N 0.208 123.186 122.820 0.263 0.000 1.972 228 A HA -0.165 4.152 4.320 -0.005 0.000 0.219 228 A C 2.155 179.828 177.584 0.149 0.000 1.169 228 A CA 1.253 53.399 52.037 0.182 0.000 0.635 228 A CB -1.557 17.527 19.000 0.142 0.000 0.810 228 A HN 0.151 nan 8.150 nan 0.000 0.446 229 L N -1.187 120.131 121.223 0.158 0.000 2.012 229 L HA -0.118 4.219 4.340 -0.005 0.000 0.210 229 L C 2.139 178.945 176.870 -0.107 0.000 1.073 229 L CA 2.013 56.836 54.840 -0.029 0.000 0.748 229 L CB -0.927 41.052 42.059 -0.132 0.000 0.891 229 L HN 0.390 nan 8.230 nan 0.000 0.431 230 F N -0.326 119.658 119.950 0.056 0.000 2.234 230 F HA -0.072 4.452 4.527 -0.004 0.000 0.296 230 F C 2.383 178.204 175.800 0.035 0.000 1.089 230 F CA 1.115 59.139 58.000 0.041 0.000 1.343 230 F CB -0.592 38.431 39.000 0.039 0.000 1.040 230 F HN -0.015 nan 8.300 nan 0.000 0.498 231 K N 0.431 120.964 120.400 0.221 0.000 2.032 231 K HA -0.179 4.138 4.320 -0.005 0.000 0.209 231 K C 2.372 179.020 176.600 0.081 0.000 1.048 231 K CA 1.283 57.648 56.287 0.131 0.000 0.927 231 K CB -0.612 31.960 32.500 0.121 0.000 0.712 231 K HN 0.220 nan 8.250 nan 0.000 0.441 232 A N 1.561 124.417 122.820 0.060 0.000 1.884 232 A HA -0.227 4.090 4.320 -0.005 0.000 0.219 232 A C 2.112 179.703 177.584 0.012 0.000 1.197 232 A CA 1.693 53.745 52.037 0.025 0.000 0.637 232 A CB -0.624 18.377 19.000 0.002 0.000 0.827 232 A HN 0.374 nan 8.150 nan 0.000 0.450 233 I N -1.501 119.068 120.570 -0.002 0.000 3.251 233 I HA 0.159 4.326 4.170 -0.005 0.000 0.277 233 I C 1.232 177.362 176.117 0.021 0.000 1.268 233 I CA 0.943 62.238 61.300 -0.007 0.000 1.449 233 I CB -0.068 37.906 38.000 -0.044 0.000 1.083 233 I HN 0.543 nan 8.210 nan 0.000 0.464 234 G N 1.542 110.369 108.800 0.045 0.000 2.248 234 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.252 234 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.252 234 G C -0.290 174.654 174.900 0.074 0.000 1.085 234 G CA 0.284 45.418 45.100 0.057 0.000 0.845 234 G HN 0.311 nan 8.290 nan 0.000 0.494 235 V N -0.360 119.620 119.914 0.110 0.000 2.656 235 V HA 0.706 4.823 4.120 -0.005 0.000 0.307 235 V C 0.078 176.266 176.094 0.157 0.000 1.051 235 V CA -1.186 61.195 62.300 0.134 0.000 0.893 235 V CB 1.584 33.498 31.823 0.153 0.000 0.999 235 V HN 0.304 nan 8.190 nan 0.000 0.426 236 K N 7.789 128.244 120.400 0.092 0.000 2.276 236 K HA 0.450 4.767 4.320 -0.005 0.000 0.285 236 K C -2.385 174.208 176.600 -0.011 0.000 1.062 236 K CA -1.393 54.909 56.287 0.024 0.000 0.918 236 K CB 1.068 33.568 32.500 0.001 0.000 1.055 236 K HN 0.562 nan 8.250 nan 0.000 0.477 237 P HA 0.176 nan 4.420 nan 0.000 0.275 237 P C -2.594 174.603 177.300 -0.171 0.000 1.228 237 P CA -1.305 61.694 63.100 -0.168 0.000 0.786 237 P CB -0.007 31.397 31.700 -0.493 0.000 0.927 238 P HA 0.100 nan 4.420 nan 0.000 0.268 238 P C 0.809 178.005 177.300 -0.174 0.000 1.205 238 P CA -0.047 62.945 63.100 -0.181 0.000 0.771 238 P CB 0.408 32.027 31.700 -0.134 0.000 0.858 239 R N 1.434 121.815 120.500 -0.198 0.000 2.397 239 R HA 0.285 4.622 4.340 -0.005 0.000 0.241 239 R C 0.226 176.407 176.300 -0.199 0.000 0.914 239 R CA -0.055 55.934 56.100 -0.184 0.000 1.071 239 R CB 0.200 30.388 30.300 -0.186 0.000 1.116 239 R HN 0.468 nan 8.270 nan 0.000 0.524 240 G N 1.655 110.333 108.800 -0.203 0.000 2.702 240 G HA2 0.573 4.530 3.960 -0.005 0.000 0.295 240 G HA3 0.573 4.530 3.960 -0.005 0.000 0.295 240 G C -1.422 173.528 174.900 0.082 0.000 1.446 240 G CA -0.536 44.427 45.100 -0.227 0.000 0.983 240 G HN 0.064 nan 8.290 nan 0.000 0.520 241 I N 2.456 123.149 120.570 0.205 0.000 2.410 241 I HA 0.298 4.465 4.170 -0.005 0.000 0.286 241 I C -0.535 175.669 176.117 0.146 0.000 1.009 241 I CA -0.728 60.669 61.300 0.161 0.000 1.111 241 I CB 2.031 40.076 38.000 0.074 0.000 1.262 241 I HN 0.331 nan 8.210 nan 0.000 0.443 242 L N 7.827 129.122 121.223 0.121 0.000 2.257 242 L HA 0.509 4.846 4.340 -0.005 0.000 0.290 242 L C -0.649 176.264 176.870 0.071 0.000 1.044 242 L CA -0.098 54.736 54.840 -0.010 0.000 0.810 242 L CB 0.428 42.467 42.059 -0.034 0.000 1.193 242 L HN 0.381 nan 8.230 nan 0.000 0.425 243 L N 6.635 127.867 121.223 0.015 0.000 2.305 243 L HA 0.397 4.734 4.340 -0.005 0.000 0.281 243 L C -0.677 176.256 176.870 0.104 0.000 1.085 243 L CA -0.701 54.166 54.840 0.045 0.000 0.813 243 L CB 0.292 42.401 42.059 0.084 0.000 1.157 243 L HN 0.661 nan 8.230 nan 0.000 0.436 244 Y N 0.785 121.089 120.300 0.006 0.000 2.581 244 Y HA 0.958 5.506 4.550 -0.005 0.000 0.345 244 Y C -0.136 175.773 175.900 0.014 0.000 1.036 244 Y CA -0.876 57.224 58.100 0.000 0.000 1.042 244 Y CB 2.147 40.597 38.460 -0.016 0.000 1.289 244 Y HN 0.729 nan 8.280 nan 0.000 0.471 245 G N 0.888 109.773 108.800 0.142 0.000 2.320 245 G HA2 0.394 4.351 3.960 -0.005 0.000 0.297 245 G HA3 0.394 4.351 3.960 -0.005 0.000 0.297 245 G C -3.528 171.417 174.900 0.075 0.000 1.344 245 G CA -1.134 44.011 45.100 0.076 0.000 0.851 245 G HN 0.540 nan 8.290 nan 0.000 0.567 246 P HA 0.348 nan 4.420 nan 0.000 0.273 246 P C -2.638 174.674 177.300 0.021 0.000 1.250 246 P CA -1.054 62.065 63.100 0.033 0.000 0.793 246 P CB -0.424 31.286 31.700 0.015 0.000 1.011 247 P HA 0.006 nan 4.420 nan 0.000 0.264 247 P C 0.993 178.293 177.300 0.000 0.000 1.179 247 P CA 1.636 64.742 63.100 0.010 0.000 0.763 247 P CB -0.315 31.386 31.700 0.002 0.000 0.806 248 G N 1.964 110.767 108.800 0.005 0.000 2.148 248 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.254 248 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.254 248 G C 0.825 175.726 174.900 0.000 0.000 0.981 248 G CA 0.655 45.754 45.100 -0.001 0.000 0.670 248 G HN 0.629 nan 8.290 nan 0.000 0.528 249 T N -2.554 112.003 114.554 0.006 0.000 3.100 249 T HA 0.438 4.785 4.350 -0.005 0.000 0.253 249 T C 2.055 176.765 174.700 0.016 0.000 1.118 249 T CA 1.426 63.529 62.100 0.004 0.000 1.058 249 T CB 0.443 69.307 68.868 -0.006 0.000 0.953 249 T HN 2.155 nan 8.240 nan 0.000 0.515 250 G N 1.217 110.032 108.800 0.025 0.000 2.145 250 G HA2 -0.184 3.774 3.960 -0.005 0.000 0.145 250 G HA3 -0.184 3.774 3.960 -0.005 0.000 0.145 250 G C 0.643 175.568 174.900 0.041 0.000 1.017 250 G CA 0.118 45.238 45.100 0.034 0.000 0.682 250 G HN 0.477 nan 8.290 nan 0.000 0.504 251 K N -0.291 120.141 120.400 0.053 0.000 2.001 251 K HA -0.030 4.288 4.320 -0.005 0.000 0.208 251 K C 2.573 179.217 176.600 0.073 0.000 1.048 251 K CA 1.849 58.197 56.287 0.102 0.000 0.932 251 K CB -0.291 32.284 32.500 0.125 0.000 0.715 251 K HN 0.277 nan 8.250 nan 0.000 0.437 252 T N 2.212 116.779 114.554 0.021 0.000 2.746 252 T HA -0.130 4.217 4.350 -0.005 0.000 0.267 252 T C 1.804 176.432 174.700 -0.121 0.000 1.039 252 T CA 0.982 63.039 62.100 -0.073 0.000 1.142 252 T CB -0.260 68.588 68.868 -0.033 0.000 0.866 252 T HN 0.075 nan 8.240 nan 0.000 0.444 253 L N 1.121 122.310 121.223 -0.057 0.000 2.013 253 L HA -0.088 4.249 4.340 -0.005 0.000 0.212 253 L C 2.188 179.009 176.870 -0.082 0.000 1.073 253 L CA 1.661 56.466 54.840 -0.059 0.000 0.753 253 L CB -0.609 41.449 42.059 -0.003 0.000 0.890 253 L HN 0.277 nan 8.230 nan 0.000 0.432 254 I N -0.674 119.878 120.570 -0.031 0.000 2.208 254 I HA -0.352 3.815 4.170 -0.005 0.000 0.245 254 I C 2.593 178.659 176.117 -0.085 0.000 1.097 254 I CA 1.250 62.558 61.300 0.014 0.000 1.363 254 I CB -0.652 37.415 38.000 0.112 0.000 1.051 254 I HN 0.415 nan 8.210 nan 0.000 0.413 255 A N 0.787 123.440 122.820 -0.278 0.000 1.883 255 A HA -0.216 4.101 4.320 -0.005 0.000 0.217 255 A C 2.367 179.649 177.584 -0.503 0.000 1.186 255 A CA 1.481 53.142 52.037 -0.628 0.000 0.624 255 A CB -0.463 17.738 19.000 -1.331 0.000 0.822 255 A HN 0.250 nan 8.150 nan 0.000 0.444 256 R N -0.312 119.958 120.500 -0.384 0.000 2.091 256 R HA -0.104 4.233 4.340 -0.005 0.000 0.238 256 R C 2.437 178.500 176.300 -0.396 0.000 1.136 256 R CA 1.530 57.414 56.100 -0.360 0.000 0.959 256 R CB -1.386 28.772 30.300 -0.237 0.000 0.856 256 R HN 0.547 nan 8.270 nan 0.000 0.437 257 A N 0.705 123.324 122.820 -0.335 0.000 1.877 257 A HA -0.109 4.208 4.320 -0.005 0.000 0.216 257 A C 2.550 179.786 177.584 -0.579 0.000 1.186 257 A CA 1.670 53.447 52.037 -0.433 0.000 0.620 257 A CB -0.651 18.151 19.000 -0.330 0.000 0.822 257 A HN 0.101 nan 8.150 nan 0.000 0.443 258 V N -0.042 119.640 119.914 -0.387 0.000 2.261 258 V HA -0.270 3.847 4.120 -0.005 0.000 0.246 258 V C 3.090 178.878 176.094 -0.509 0.000 1.047 258 V CA 1.983 64.129 62.300 -0.256 0.000 1.015 258 V CB -1.376 30.496 31.823 0.082 0.000 0.642 258 V HN 0.633 nan 8.190 nan 0.000 0.446 259 A N 0.610 122.802 122.820 -1.048 0.000 1.927 259 A HA -0.292 4.025 4.320 -0.005 0.000 0.220 259 A C 1.961 179.180 177.584 -0.608 0.000 1.185 259 A CA 2.482 53.700 52.037 -1.365 0.000 0.639 259 A CB -0.660 17.486 19.000 -1.423 0.000 0.820 259 A HN 0.637 nan 8.150 nan 0.000 0.451 260 N N -0.874 117.538 118.700 -0.479 0.000 2.424 260 N HA -0.001 4.737 4.740 -0.005 0.000 0.178 260 N C 1.225 176.575 175.510 -0.267 0.000 1.060 260 N CA 0.792 53.650 53.050 -0.320 0.000 0.901 260 N CB 0.073 38.387 38.487 -0.288 0.000 0.979 260 N HN 0.591 nan 8.380 nan 0.000 0.451 261 E N -0.112 119.895 120.200 -0.321 0.000 2.372 261 E HA 0.031 4.378 4.350 -0.005 0.000 0.201 261 E C 0.510 177.070 176.600 -0.068 0.000 0.938 261 E CA 0.109 56.367 56.400 -0.235 0.000 0.944 261 E CB 0.140 29.544 29.700 -0.493 0.000 0.937 261 E HN 0.032 nan 8.360 nan 0.000 0.495 262 T N -0.285 114.236 114.554 -0.055 0.000 2.926 262 T HA 0.188 4.535 4.350 -0.005 0.000 0.307 262 T C 1.200 175.930 174.700 0.050 0.000 1.059 262 T CA 0.398 62.530 62.100 0.053 0.000 1.122 262 T CB 1.209 70.144 68.868 0.111 0.000 0.972 262 T HN 0.147 nan 8.240 nan 0.000 0.545 263 G N 2.276 111.119 108.800 0.072 0.000 2.712 263 G HA2 0.398 4.355 3.960 -0.005 0.000 0.212 263 G HA3 0.398 4.355 3.960 -0.005 0.000 0.212 263 G C 0.602 175.555 174.900 0.089 0.000 1.142 263 G CA 0.405 45.544 45.100 0.066 0.000 0.789 263 G HN 0.995 nan 8.290 nan 0.000 0.535 264 A N -0.134 122.757 122.820 0.118 0.000 2.272 264 A HA 0.600 4.917 4.320 -0.005 0.000 0.275 264 A C -0.386 177.332 177.584 0.223 0.000 1.096 264 A CA -0.767 51.368 52.037 0.165 0.000 0.822 264 A CB 0.409 19.512 19.000 0.171 0.000 1.088 264 A HN 0.230 nan 8.150 nan 0.000 0.495 265 F N 0.192 120.205 119.950 0.105 0.000 2.563 265 F HA 0.411 4.935 4.527 -0.005 0.000 0.363 265 F C -0.485 175.436 175.800 0.202 0.000 1.123 265 F CA 0.302 58.380 58.000 0.130 0.000 1.307 265 F CB 0.185 39.242 39.000 0.095 0.000 1.115 265 F HN 0.384 nan 8.300 nan 0.000 0.592 266 F N 7.455 127.049 119.950 -0.593 0.000 2.518 266 F HA 0.468 4.992 4.527 -0.005 0.000 0.323 266 F C -1.947 173.539 175.800 -0.523 0.000 1.129 266 F CA -1.008 56.780 58.000 -0.353 0.000 0.920 266 F CB 1.030 39.896 39.000 -0.222 0.000 1.160 266 F HN 0.334 nan 8.300 nan 0.000 0.440 267 F N 7.879 127.404 119.950 -0.708 0.000 2.496 267 F HA 0.504 5.028 4.527 -0.005 0.000 0.341 267 F C -1.600 173.930 175.800 -0.449 0.000 1.134 267 F CA -1.092 56.652 58.000 -0.426 0.000 0.968 267 F CB 1.198 40.090 39.000 -0.181 0.000 1.205 267 F HN 0.392 nan 8.300 nan 0.000 0.436 268 L N 7.158 128.293 121.223 -0.147 0.000 2.331 268 L HA 0.524 4.861 4.340 -0.005 0.000 0.278 268 L C -0.958 176.037 176.870 0.209 0.000 1.106 268 L CA 0.172 55.047 54.840 0.059 0.000 0.824 268 L CB 0.372 42.501 42.059 0.118 0.000 1.142 268 L HN 0.498 nan 8.230 nan 0.000 0.443 269 I N 5.506 126.223 120.570 0.244 0.000 2.382 269 I HA 0.295 4.462 4.170 -0.005 0.000 0.286 269 I C -0.308 175.925 176.117 0.193 0.000 1.002 269 I CA -0.499 60.946 61.300 0.241 0.000 1.135 269 I CB 1.223 39.350 38.000 0.211 0.000 1.288 269 I HN 0.600 nan 8.210 nan 0.000 0.448 270 N N 4.491 123.283 118.700 0.153 0.000 2.419 270 N HA 0.179 4.916 4.740 -0.005 0.000 0.264 270 N C 0.947 176.521 175.510 0.106 0.000 1.031 270 N CA 0.126 53.249 53.050 0.123 0.000 0.951 270 N CB 2.268 40.808 38.487 0.087 0.000 1.101 270 N HN 0.827 nan 8.380 nan 0.000 0.488 271 G N 4.832 113.692 108.800 0.099 0.000 2.586 271 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.218 271 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.218 271 G C -0.988 173.950 174.900 0.064 0.000 1.216 271 G CA 0.734 45.880 45.100 0.078 0.000 0.786 271 G HN 0.537 nan 8.290 nan 0.000 0.583 272 P HA -0.013 nan 4.420 nan 0.000 0.219 272 P C 1.529 178.857 177.300 0.047 0.000 1.146 272 P CA 1.388 64.515 63.100 0.045 0.000 0.808 272 P CB 0.043 31.766 31.700 0.038 0.000 0.779 273 E N -0.397 119.837 120.200 0.056 0.000 2.072 273 E HA -0.148 4.199 4.350 -0.005 0.000 0.191 273 E C 1.846 178.484 176.600 0.063 0.000 0.985 273 E CA 0.916 57.350 56.400 0.057 0.000 0.801 273 E CB -0.271 29.466 29.700 0.062 0.000 0.750 273 E HN -0.003 nan 8.360 nan 0.000 0.452 274 I N 1.137 121.752 120.570 0.074 0.000 2.127 274 I HA -0.274 3.894 4.170 -0.005 0.000 0.241 274 I C 2.351 178.501 176.117 0.055 0.000 1.075 274 I CA 1.192 62.536 61.300 0.073 0.000 1.334 274 I CB -0.993 37.057 38.000 0.084 0.000 1.040 274 I HN 0.327 nan 8.210 nan 0.000 0.405 275 M N 0.660 120.290 119.600 0.050 0.000 2.435 275 M HA -0.117 4.360 4.480 -0.005 0.000 0.262 275 M C 2.298 178.619 176.300 0.035 0.000 1.065 275 M CA 1.385 56.708 55.300 0.040 0.000 1.076 275 M CB -1.694 30.928 32.600 0.037 0.000 1.403 275 M HN 0.406 nan 8.290 nan 0.000 0.454 276 S N -1.102 114.620 115.700 0.036 0.000 2.562 276 S HA 0.049 4.517 4.470 -0.005 0.000 0.221 276 S C 0.931 175.549 174.600 0.030 0.000 0.975 276 S CA -0.023 58.196 58.200 0.031 0.000 0.918 276 S CB 0.252 63.470 63.200 0.030 0.000 0.772 276 S HN 0.185 nan 8.310 nan 0.000 0.531 277 K N 1.219 121.640 120.400 0.034 0.000 2.098 277 K HA 0.432 4.749 4.320 -0.005 0.000 0.244 277 K C 0.235 176.852 176.600 0.028 0.000 1.014 277 K CA -0.700 55.607 56.287 0.033 0.000 0.917 277 K CB 0.528 33.053 32.500 0.040 0.000 1.072 277 K HN 0.254 nan 8.250 nan 0.000 0.477 278 L N 1.324 122.562 121.223 0.025 0.000 2.483 278 L HA 0.022 4.359 4.340 -0.005 0.000 0.275 278 L C 0.680 177.562 176.870 0.021 0.000 1.220 278 L CA -0.345 54.508 54.840 0.021 0.000 0.833 278 L CB 0.227 42.297 42.059 0.019 0.000 1.102 278 L HN 0.642 nan 8.230 nan 0.000 0.490 279 A N 2.056 124.886 122.820 0.018 0.000 2.548 279 A HA 0.388 4.705 4.320 -0.005 0.000 0.247 279 A C 1.169 178.762 177.584 0.015 0.000 1.067 279 A CA 0.687 52.734 52.037 0.016 0.000 0.757 279 A CB -0.370 18.639 19.000 0.014 0.000 0.996 279 A HN 1.100 nan 8.150 nan 0.000 0.504 280 G N 1.530 110.338 108.800 0.014 0.000 2.345 280 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.218 280 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.218 280 G C 1.077 175.987 174.900 0.017 0.000 1.058 280 G CA 0.768 45.876 45.100 0.012 0.000 0.632 280 G HN 0.801 nan 8.290 nan 0.000 0.508 281 E N 0.815 121.028 120.200 0.022 0.000 2.112 281 E HA 0.039 4.387 4.350 -0.005 0.000 0.190 281 E C 2.544 179.166 176.600 0.036 0.000 0.979 281 E CA 1.238 57.655 56.400 0.029 0.000 0.814 281 E CB -0.098 29.621 29.700 0.031 0.000 0.762 281 E HN 0.470 nan 8.360 nan 0.000 0.460 282 S N 1.178 116.898 115.700 0.034 0.000 2.359 282 S HA -0.224 4.243 4.470 -0.005 0.000 0.222 282 S C 1.762 176.384 174.600 0.037 0.000 1.038 282 S CA 1.786 60.010 58.200 0.040 0.000 1.051 282 S CB -0.334 62.887 63.200 0.035 0.000 0.944 282 S HN 0.295 nan 8.310 nan 0.000 0.433 283 E N 1.165 121.379 120.200 0.022 0.000 2.058 283 E HA -0.102 4.245 4.350 -0.005 0.000 0.194 283 E C 2.314 178.920 176.600 0.009 0.000 0.997 283 E CA 1.203 57.608 56.400 0.008 0.000 0.801 283 E CB -0.461 29.237 29.700 -0.004 0.000 0.746 283 E HN 0.388 nan 8.360 nan 0.000 0.450 284 S N 0.270 115.980 115.700 0.016 0.000 2.359 284 S HA -0.233 4.234 4.470 -0.005 0.000 0.224 284 S C 1.780 176.401 174.600 0.035 0.000 1.035 284 S CA 1.776 59.988 58.200 0.020 0.000 1.018 284 S CB -0.430 62.784 63.200 0.023 0.000 0.876 284 S HN 0.302 nan 8.310 nan 0.000 0.448 285 N N 0.549 119.280 118.700 0.052 0.000 2.149 285 N HA -0.055 4.682 4.740 -0.005 0.000 0.188 285 N C 1.830 177.385 175.510 0.075 0.000 1.019 285 N CA 1.479 54.576 53.050 0.078 0.000 0.857 285 N CB -0.299 38.247 38.487 0.098 0.000 0.997 285 N HN 0.382 nan 8.380 nan 0.000 0.426 286 L N 0.956 122.223 121.223 0.075 0.000 2.042 286 L HA -0.164 4.173 4.340 -0.005 0.000 0.210 286 L C 2.469 179.403 176.870 0.107 0.000 1.076 286 L CA 1.203 56.107 54.840 0.107 0.000 0.749 286 L CB -0.335 41.765 42.059 0.069 0.000 0.893 286 L HN 0.161 nan 8.230 nan 0.000 0.432 287 R N 0.094 120.611 120.500 0.028 0.000 2.075 287 R HA -0.135 4.203 4.340 -0.005 0.000 0.232 287 R C 2.341 178.657 176.300 0.027 0.000 1.126 287 R CA 1.171 57.275 56.100 0.006 0.000 0.963 287 R CB -0.193 30.094 30.300 -0.021 0.000 0.858 287 R HN 0.336 nan 8.270 nan 0.000 0.435 288 K N 0.423 120.826 120.400 0.006 0.000 2.097 288 K HA -0.070 4.247 4.320 -0.005 0.000 0.206 288 K C 2.187 178.689 176.600 -0.163 0.000 1.049 288 K CA 1.216 57.490 56.287 -0.021 0.000 0.933 288 K CB -0.139 32.379 32.500 0.031 0.000 0.717 288 K HN 0.129 nan 8.250 nan 0.000 0.442 289 A N 1.077 123.711 122.820 -0.310 0.000 1.873 289 A HA -0.195 4.122 4.320 -0.005 0.000 0.218 289 A C 1.973 179.190 177.584 -0.612 0.000 1.193 289 A CA 1.544 53.015 52.037 -0.943 0.000 0.629 289 A CB -0.833 17.769 19.000 -0.664 0.000 0.826 289 A HN 0.204 nan 8.150 nan 0.000 0.447 290 F N 0.091 119.844 119.950 -0.327 0.000 2.146 290 F HA -0.101 4.423 4.527 -0.004 0.000 0.298 290 F C 2.464 178.173 175.800 -0.152 0.000 1.096 290 F CA 1.802 59.685 58.000 -0.196 0.000 1.275 290 F CB -0.435 38.488 39.000 -0.128 0.000 1.008 290 F HN 0.325 nan 8.300 nan 0.000 0.480 291 E N -0.234 119.984 120.200 0.031 0.000 2.077 291 E HA -0.197 4.151 4.350 -0.005 0.000 0.193 291 E C 2.163 178.732 176.600 -0.052 0.000 0.989 291 E CA 1.242 57.638 56.400 -0.008 0.000 0.800 291 E CB -0.154 29.543 29.700 -0.006 0.000 0.746 291 E HN 0.315 nan 8.360 nan 0.000 0.452 292 E N 0.459 120.611 120.200 -0.081 0.000 2.072 292 E HA -0.164 4.183 4.350 -0.005 0.000 0.191 292 E C 2.105 178.641 176.600 -0.106 0.000 0.985 292 E CA 0.979 57.352 56.400 -0.046 0.000 0.801 292 E CB -0.240 29.551 29.700 0.152 0.000 0.750 292 E HN 0.239 nan 8.360 nan 0.000 0.452 293 A N 1.661 124.463 122.820 -0.029 0.000 1.865 293 A HA -0.244 4.073 4.320 -0.005 0.000 0.217 293 A C 2.089 179.640 177.584 -0.053 0.000 1.191 293 A CA 1.728 53.788 52.037 0.038 0.000 0.623 293 A CB -0.558 18.399 19.000 -0.070 0.000 0.826 293 A HN 0.218 nan 8.150 nan 0.000 0.444 294 E N -0.638 119.530 120.200 -0.053 0.000 2.058 294 E HA -0.244 4.103 4.350 -0.005 0.000 0.194 294 E C 2.149 178.712 176.600 -0.062 0.000 0.997 294 E CA 1.517 57.898 56.400 -0.031 0.000 0.801 294 E CB -0.194 29.504 29.700 -0.003 0.000 0.746 294 E HN 0.662 nan 8.360 nan 0.000 0.450 295 K N 0.584 120.925 120.400 -0.098 0.000 2.209 295 K HA -0.110 4.207 4.320 -0.005 0.000 0.204 295 K C 1.076 177.569 176.600 -0.179 0.000 1.048 295 K CA 1.011 57.227 56.287 -0.118 0.000 0.940 295 K CB 0.118 32.549 32.500 -0.115 0.000 0.729 295 K HN 0.024 nan 8.250 nan 0.000 0.451 296 N N 0.560 119.083 118.700 -0.295 0.000 2.238 296 N HA 0.097 4.834 4.740 -0.005 0.000 0.222 296 N C -0.696 174.704 175.510 -0.185 0.000 1.133 296 N CA 0.005 52.814 53.050 -0.402 0.000 0.854 296 N CB 1.033 38.846 38.487 -1.122 0.000 1.041 296 N HN 0.146 nan 8.380 nan 0.000 0.510 297 A N 2.068 124.839 122.820 -0.082 0.000 2.483 297 A HA 0.287 4.604 4.320 -0.005 0.000 0.238 297 A C -1.952 175.626 177.584 -0.009 0.000 1.070 297 A CA -0.537 51.504 52.037 0.007 0.000 0.770 297 A CB -0.341 18.683 19.000 0.041 0.000 1.008 297 A HN 0.016 nan 8.150 nan 0.000 0.497 298 P HA 0.438 nan 4.420 nan 0.000 0.268 298 P C -0.519 176.861 177.300 0.134 0.000 1.204 298 P CA 0.405 63.551 63.100 0.077 0.000 0.768 298 P CB 0.971 32.703 31.700 0.053 0.000 0.842 299 A N 3.158 126.064 122.820 0.143 0.000 2.539 299 A HA 0.744 5.061 4.320 -0.005 0.000 0.296 299 A C -1.094 176.556 177.584 0.110 0.000 1.073 299 A CA -0.664 51.493 52.037 0.201 0.000 0.700 299 A CB 1.119 20.275 19.000 0.259 0.000 1.296 299 A HN 0.445 nan 8.150 nan 0.000 0.405 300 I N 1.588 122.214 120.570 0.095 0.000 2.433 300 I HA 0.412 4.579 4.170 -0.005 0.000 0.292 300 I C -0.788 175.198 176.117 -0.219 0.000 1.001 300 I CA -0.349 60.943 61.300 -0.015 0.000 1.119 300 I CB 1.751 39.825 38.000 0.122 0.000 1.289 300 I HN 0.488 nan 8.210 nan 0.000 0.438 301 I N 5.800 126.225 120.570 -0.241 0.000 2.377 301 I HA 0.307 4.474 4.170 -0.005 0.000 0.293 301 I C -0.897 175.076 176.117 -0.241 0.000 0.987 301 I CA -0.468 60.641 61.300 -0.318 0.000 1.185 301 I CB 1.384 39.112 38.000 -0.453 0.000 1.341 301 I HN 0.375 nan 8.210 nan 0.000 0.455 302 F N 7.505 127.207 119.950 -0.414 0.000 2.426 302 F HA 0.561 5.085 4.527 -0.005 0.000 0.348 302 F C -0.374 175.403 175.800 -0.038 0.000 1.124 302 F CA -0.663 57.237 58.000 -0.165 0.000 1.008 302 F CB 1.006 39.965 39.000 -0.069 0.000 1.139 302 F HN 0.195 nan 8.300 nan 0.000 0.452 303 I N 5.428 125.996 120.570 -0.003 0.000 2.347 303 I HA 0.182 4.349 4.170 -0.005 0.000 0.283 303 I C -0.552 175.652 176.117 0.145 0.000 1.058 303 I CA -0.615 60.750 61.300 0.109 0.000 1.202 303 I CB 0.649 38.691 38.000 0.070 0.000 1.386 303 I HN 0.425 nan 8.210 nan 0.000 0.475 304 D N 6.135 126.744 120.400 0.348 0.000 2.302 304 D HA 0.107 4.744 4.640 -0.005 0.000 0.248 304 D C 0.234 176.634 176.300 0.165 0.000 1.094 304 D CA 0.297 54.512 54.000 0.358 0.000 0.897 304 D CB 0.816 41.803 40.800 0.312 0.000 1.200 304 D HN 0.492 nan 8.370 nan 0.000 0.429 305 E N 1.334 121.609 120.200 0.126 0.000 2.230 305 E HA -0.249 4.099 4.350 -0.005 0.000 0.206 305 E C 0.799 177.417 176.600 0.031 0.000 1.309 305 E CA -0.189 56.250 56.400 0.066 0.000 0.697 305 E CB -0.946 28.792 29.700 0.065 0.000 1.146 305 E HN 0.385 nan 8.360 nan 0.000 0.363 306 L N 1.731 122.944 121.223 -0.016 0.000 2.081 306 L HA -0.231 4.106 4.340 -0.005 0.000 0.212 306 L C 2.237 179.086 176.870 -0.036 0.000 1.080 306 L CA 2.703 57.506 54.840 -0.062 0.000 0.754 306 L CB -0.279 41.659 42.059 -0.203 0.000 0.893 306 L HN 0.465 nan 8.230 nan 0.000 0.433 307 D N -0.632 119.750 120.400 -0.030 0.000 2.190 307 D HA -0.271 4.366 4.640 -0.005 0.000 0.200 307 D C 1.888 178.191 176.300 0.004 0.000 0.992 307 D CA 1.323 55.314 54.000 -0.014 0.000 0.854 307 D CB -0.271 40.523 40.800 -0.009 0.000 0.936 307 D HN 0.502 nan 8.370 nan 0.000 0.462 308 A N 1.771 124.600 122.820 0.015 0.000 1.902 308 A HA -0.069 4.248 4.320 -0.005 0.000 0.217 308 A C 2.516 180.116 177.584 0.027 0.000 1.181 308 A CA 1.635 53.687 52.037 0.025 0.000 0.623 308 A CB -0.737 18.283 19.000 0.033 0.000 0.818 308 A HN 0.523 nan 8.150 nan 0.000 0.443 309 I N -5.398 115.189 120.570 0.029 0.000 3.783 309 I HA 0.501 4.669 4.170 -0.005 0.000 0.310 309 I C 1.039 177.173 176.117 0.028 0.000 1.274 309 I CA 0.800 62.121 61.300 0.035 0.000 1.294 309 I CB 0.487 38.519 38.000 0.052 0.000 1.051 309 I HN 0.152 nan 8.210 nan 0.000 0.435 310 A N 2.798 125.629 122.820 0.018 0.000 2.959 310 A HA 0.571 4.888 4.320 -0.005 0.000 0.280 310 A C -2.704 174.882 177.584 0.004 0.000 0.953 310 A CA -1.039 51.007 52.037 0.015 0.000 1.047 310 A CB -0.455 18.559 19.000 0.023 0.000 1.147 310 A HN 0.176 nan 8.150 nan 0.000 0.489 311 P HA 0.211 nan 4.420 nan 0.000 0.276 311 P C -0.537 176.762 177.300 -0.003 0.000 1.252 311 P CA -0.288 62.812 63.100 -0.000 0.000 0.802 311 P CB 0.594 32.298 31.700 0.006 0.000 1.035 312 K N 1.008 121.404 120.400 -0.007 0.000 2.473 312 K HA -0.083 4.234 4.320 -0.005 0.000 0.277 312 K C 0.866 177.455 176.600 -0.017 0.000 1.052 312 K CA 0.557 56.837 56.287 -0.011 0.000 1.114 312 K CB -0.222 32.270 32.500 -0.014 0.000 0.869 312 K HN 0.265 nan 8.250 nan 0.000 0.481 313 R N 3.101 123.590 120.500 -0.018 0.000 5.010 313 R HA -0.136 4.201 4.340 -0.005 0.000 0.175 313 R C 0.248 176.522 176.300 -0.044 0.000 2.216 313 R CA 0.554 56.638 56.100 -0.027 0.000 1.778 313 R CB -0.324 29.964 30.300 -0.021 0.000 1.310 313 R HN 0.693 nan 8.270 nan 0.000 0.814 314 E N -2.568 117.599 120.200 -0.056 0.000 2.629 314 E HA -0.000 4.347 4.350 -0.005 0.000 0.196 314 E C 0.636 177.165 176.600 -0.118 0.000 0.977 314 E CA -0.382 55.965 56.400 -0.089 0.000 1.663 314 E CB -0.064 29.599 29.700 -0.063 0.000 2.258 314 E HN -0.045 nan 8.360 nan 0.000 1.079 315 K N 1.606 121.970 120.400 -0.060 0.000 2.596 315 K HA 0.207 4.524 4.320 -0.005 0.000 0.211 315 K C -0.793 175.812 176.600 0.010 0.000 1.046 315 K CA 0.375 56.650 56.287 -0.020 0.000 1.202 315 K CB 0.203 32.706 32.500 0.005 0.000 0.925 315 K HN 0.291 nan 8.250 nan 0.000 0.486 316 T N -2.360 112.176 114.554 -0.030 0.000 2.906 316 T HA 0.242 4.590 4.350 -0.005 0.000 0.302 316 T C 0.370 175.057 174.700 -0.022 0.000 1.002 316 T CA -0.840 61.270 62.100 0.017 0.000 0.988 316 T CB 0.966 69.842 68.868 0.013 0.000 0.972 316 T HN 0.144 nan 8.240 nan 0.000 0.447 317 H N 2.259 121.330 119.070 0.002 0.000 2.529 317 H HA 0.127 4.680 4.556 -0.005 0.000 0.277 317 H C 1.537 176.867 175.328 0.002 0.000 0.999 317 H CA 0.447 56.496 56.048 0.002 0.000 1.256 317 H CB 0.330 30.093 29.762 0.002 0.000 1.402 317 H HN 0.795 nan 8.280 nan 0.000 0.566 318 G N 0.603 109.467 108.800 0.107 0.000 2.370 318 G HA2 0.044 4.001 3.960 -0.005 0.000 0.272 318 G HA3 0.044 4.001 3.960 -0.005 0.000 0.272 318 G C 0.626 175.546 174.900 0.033 0.000 1.208 318 G CA -0.398 44.739 45.100 0.062 0.000 0.856 318 G HN 0.296 nan 8.290 nan 0.000 0.500 319 E N 1.143 121.359 120.200 0.026 0.000 2.110 319 E HA -0.153 4.194 4.350 -0.005 0.000 0.193 319 E C 2.517 179.124 176.600 0.011 0.000 0.988 319 E CA 0.798 57.206 56.400 0.013 0.000 0.804 319 E CB 0.091 29.798 29.700 0.012 0.000 0.745 319 E HN 0.380 nan 8.360 nan 0.000 0.458 320 V N 1.052 120.975 119.914 0.015 0.000 2.427 320 V HA -0.224 3.893 4.120 -0.005 0.000 0.248 320 V C 1.927 178.030 176.094 0.014 0.000 1.051 320 V CA 1.692 64.000 62.300 0.013 0.000 1.048 320 V CB -0.377 31.456 31.823 0.016 0.000 0.666 320 V HN 0.220 nan 8.190 nan 0.000 0.456 321 E N -0.065 120.146 120.200 0.019 0.000 2.051 321 E HA -0.208 4.139 4.350 -0.005 0.000 0.192 321 E C 2.507 179.113 176.600 0.011 0.000 0.991 321 E CA 1.226 57.637 56.400 0.019 0.000 0.799 321 E CB -0.163 29.553 29.700 0.027 0.000 0.748 321 E HN 0.489 nan 8.360 nan 0.000 0.449 322 R N 0.275 120.778 120.500 0.005 0.000 2.096 322 R HA -0.093 4.244 4.340 -0.005 0.000 0.235 322 R C 2.448 178.746 176.300 -0.005 0.000 1.127 322 R CA 1.080 57.178 56.100 -0.003 0.000 0.968 322 R CB -0.192 30.102 30.300 -0.010 0.000 0.861 322 R HN 0.056 nan 8.270 nan 0.000 0.440 323 R N 1.006 121.504 120.500 -0.003 0.000 2.081 323 R HA -0.122 4.215 4.340 -0.005 0.000 0.235 323 R C 2.092 178.387 176.300 -0.008 0.000 1.131 323 R CA 1.468 57.564 56.100 -0.006 0.000 0.960 323 R CB -0.214 30.084 30.300 -0.003 0.000 0.856 323 R HN 0.150 nan 8.270 nan 0.000 0.436 324 I N 0.179 120.749 120.570 -0.000 0.000 2.252 324 I HA -0.244 3.923 4.170 -0.005 0.000 0.245 324 I C 2.196 178.313 176.117 0.001 0.000 1.102 324 I CA 0.846 62.147 61.300 0.003 0.000 1.385 324 I CB -0.081 37.929 38.000 0.016 0.000 1.064 324 I HN 0.022 nan 8.210 nan 0.000 0.414 325 V N 0.016 119.932 119.914 0.004 0.000 2.332 325 V HA -0.292 3.825 4.120 -0.005 0.000 0.248 325 V C 2.518 178.608 176.094 -0.008 0.000 1.055 325 V CA 2.219 64.522 62.300 0.005 0.000 1.038 325 V CB -0.726 31.100 31.823 0.005 0.000 0.651 325 V HN 0.384 nan 8.190 nan 0.000 0.450 326 S N -0.580 115.110 115.700 -0.016 0.000 2.370 326 S HA -0.306 4.161 4.470 -0.005 0.000 0.226 326 S C 2.021 176.592 174.600 -0.050 0.000 1.033 326 S CA 1.875 60.057 58.200 -0.029 0.000 1.011 326 S CB -0.373 62.812 63.200 -0.026 0.000 0.852 326 S HN 0.626 nan 8.310 nan 0.000 0.457 327 Q N 1.047 120.816 119.800 -0.051 0.000 2.084 327 Q HA -0.063 4.274 4.340 -0.005 0.000 0.202 327 Q C 2.002 177.919 176.000 -0.138 0.000 0.978 327 Q CA 1.242 56.995 55.803 -0.083 0.000 0.844 327 Q CB -0.548 28.152 28.738 -0.063 0.000 0.898 327 Q HN 0.449 nan 8.270 nan 0.000 0.426 328 L N -0.604 120.560 121.223 -0.098 0.000 2.056 328 L HA -0.045 4.292 4.340 -0.005 0.000 0.207 328 L C 1.973 178.760 176.870 -0.137 0.000 1.078 328 L CA 1.423 56.192 54.840 -0.119 0.000 0.749 328 L CB -0.678 41.391 42.059 0.016 0.000 0.901 328 L HN 0.353 nan 8.230 nan 0.000 0.433 329 L N -0.756 120.423 121.223 -0.072 0.000 2.043 329 L HA -0.264 4.073 4.340 -0.005 0.000 0.212 329 L C 2.396 179.199 176.870 -0.112 0.000 1.075 329 L CA 2.318 57.119 54.840 -0.066 0.000 0.752 329 L CB -0.865 41.174 42.059 -0.034 0.000 0.891 329 L HN 0.308 nan 8.230 nan 0.000 0.432 330 T N -0.717 113.759 114.554 -0.131 0.000 2.821 330 T HA -0.151 4.196 4.350 -0.005 0.000 0.267 330 T C 1.895 176.464 174.700 -0.218 0.000 1.046 330 T CA 1.245 63.260 62.100 -0.142 0.000 1.139 330 T CB -0.223 68.572 68.868 -0.122 0.000 0.871 330 T HN 0.199 nan 8.240 nan 0.000 0.454 331 L N 0.148 121.150 121.223 -0.368 0.000 2.093 331 L HA -0.036 4.301 4.340 -0.005 0.000 0.208 331 L C 2.706 179.266 176.870 -0.517 0.000 1.085 331 L CA 0.731 55.176 54.840 -0.659 0.000 0.755 331 L CB -0.444 40.798 42.059 -1.362 0.000 0.904 331 L HN 0.241 nan 8.230 nan 0.000 0.435 332 M N -0.549 118.852 119.600 -0.332 0.000 2.099 332 M HA -0.183 4.294 4.480 -0.005 0.000 0.262 332 M C 1.868 178.102 176.300 -0.109 0.000 1.067 332 M CA 1.652 56.869 55.300 -0.139 0.000 1.124 332 M CB -1.086 31.427 32.600 -0.145 0.000 1.353 332 M HN 0.168 nan 8.290 nan 0.000 0.410 333 D N 0.122 120.456 120.400 -0.109 0.000 2.144 333 D HA -0.078 4.560 4.640 -0.005 0.000 0.199 333 D C 1.978 178.239 176.300 -0.065 0.000 0.984 333 D CA 1.473 55.429 54.000 -0.073 0.000 0.834 333 D CB -0.614 40.150 40.800 -0.061 0.000 0.955 333 D HN 0.468 nan 8.370 nan 0.000 0.465 334 G N 0.072 108.820 108.800 -0.088 0.000 2.559 334 G HA2 -0.080 3.877 3.960 -0.005 0.000 0.216 334 G HA3 -0.080 3.877 3.960 -0.005 0.000 0.216 334 G C 0.675 175.557 174.900 -0.030 0.000 1.126 334 G CA -0.151 44.909 45.100 -0.067 0.000 0.778 334 G HN 0.233 nan 8.290 nan 0.000 0.543 335 L N 1.845 123.060 121.223 -0.012 0.000 2.433 335 L HA 0.159 4.496 4.340 -0.005 0.000 0.284 335 L C 0.385 177.247 176.870 -0.013 0.000 1.120 335 L CA -0.389 54.461 54.840 0.017 0.000 0.879 335 L CB 0.433 42.519 42.059 0.044 0.000 1.232 335 L HN 0.109 nan 8.230 nan 0.000 0.454 336 K N 2.317 122.711 120.400 -0.010 0.000 2.494 336 K HA -0.116 4.202 4.320 -0.005 0.000 0.273 336 K C 0.805 177.383 176.600 -0.037 0.000 0.970 336 K CA -0.139 56.138 56.287 -0.017 0.000 0.963 336 K CB 0.511 33.007 32.500 -0.006 0.000 0.913 336 K HN 0.404 nan 8.250 nan 0.000 0.502 337 Q N 1.234 121.009 119.800 -0.041 0.000 2.226 337 Q HA -0.167 4.171 4.340 -0.005 0.000 0.204 337 Q C 1.179 177.109 176.000 -0.116 0.000 0.975 337 Q CA 1.543 57.305 55.803 -0.069 0.000 0.866 337 Q CB -0.003 28.709 28.738 -0.043 0.000 0.915 337 Q HN 0.449 nan 8.270 nan 0.000 0.440 338 R N -1.463 118.993 120.500 -0.074 0.000 2.426 338 R HA 0.414 4.752 4.340 -0.005 0.000 0.263 338 R C 1.174 177.476 176.300 0.004 0.000 0.961 338 R CA 0.661 56.719 56.100 -0.070 0.000 1.086 338 R CB -0.206 30.110 30.300 0.026 0.000 1.186 338 R HN 0.018 nan 8.270 nan 0.000 0.537 339 A N 0.341 123.139 122.820 -0.037 0.000 2.067 339 A HA -0.033 4.284 4.320 -0.005 0.000 0.217 339 A C 0.069 177.715 177.584 0.103 0.000 1.156 339 A CA 0.550 52.609 52.037 0.036 0.000 0.683 339 A CB -0.691 18.314 19.000 0.009 0.000 0.808 339 A HN 0.657 nan 8.150 nan 0.000 0.455 340 H N -1.828 117.226 119.070 -0.027 0.000 2.756 340 H HA -0.127 4.426 4.556 -0.005 0.000 0.315 340 H C -0.904 174.407 175.328 -0.028 0.000 1.210 340 H CA 0.761 56.791 56.048 -0.030 0.000 1.150 340 H CB -2.147 27.605 29.762 -0.017 0.000 1.463 340 H HN 0.256 nan 8.280 nan 0.000 0.427 341 V N 2.437 122.353 119.914 0.003 0.000 2.531 341 V HA 0.366 4.483 4.120 -0.005 0.000 0.301 341 V C 0.423 176.479 176.094 -0.063 0.000 1.034 341 V CA -0.676 61.613 62.300 -0.018 0.000 0.865 341 V CB 2.583 34.386 31.823 -0.033 0.000 0.995 341 V HN 0.147 nan 8.190 nan 0.000 0.424 342 I N 5.229 125.765 120.570 -0.056 0.000 2.377 342 I HA 0.457 4.624 4.170 -0.005 0.000 0.293 342 I C -0.179 175.885 176.117 -0.088 0.000 0.987 342 I CA -0.622 60.635 61.300 -0.072 0.000 1.185 342 I CB 1.967 39.945 38.000 -0.036 0.000 1.341 342 I HN 0.247 nan 8.210 nan 0.000 0.455 343 V N 6.983 126.831 119.914 -0.111 0.000 2.370 343 V HA 0.427 4.544 4.120 -0.005 0.000 0.279 343 V C 0.391 176.488 176.094 0.004 0.000 1.029 343 V CA -0.522 61.720 62.300 -0.097 0.000 0.870 343 V CB 1.353 33.100 31.823 -0.127 0.000 0.984 343 V HN 0.634 nan 8.190 nan 0.000 0.451 344 M N 3.790 123.349 119.600 -0.069 0.000 2.478 344 M HA 0.837 5.314 4.480 -0.005 0.000 0.327 344 M C -0.013 175.988 176.300 -0.498 0.000 1.187 344 M CA -0.293 54.873 55.300 -0.223 0.000 1.022 344 M CB 2.022 34.438 32.600 -0.308 0.000 1.629 344 M HN 0.740 nan 8.290 nan 0.000 0.461 345 A N 1.164 123.616 122.820 -0.612 0.000 2.594 345 A HA 0.996 5.313 4.320 -0.005 0.000 0.291 345 A C -1.772 175.494 177.584 -0.532 0.000 1.105 345 A CA -0.653 50.979 52.037 -0.676 0.000 0.694 345 A CB 1.650 20.223 19.000 -0.711 0.000 1.291 345 A HN 0.903 nan 8.150 nan 0.000 0.410 346 A N -0.332 122.347 122.820 -0.236 0.000 2.498 346 A HA 0.959 5.276 4.320 -0.005 0.000 0.298 346 A C -0.488 177.102 177.584 0.011 0.000 1.075 346 A CA -0.069 51.974 52.037 0.011 0.000 0.714 346 A CB 1.773 20.944 19.000 0.284 0.000 1.299 346 A HN 1.979 nan 8.150 nan 0.000 0.407 347 T N -0.386 114.195 114.554 0.044 0.000 2.942 347 T HA 0.427 4.775 4.350 -0.005 0.000 0.327 347 T C -0.431 174.314 174.700 0.076 0.000 1.360 347 T CA -0.006 62.117 62.100 0.038 0.000 1.055 347 T CB 0.968 69.830 68.868 -0.010 0.000 1.261 347 T HN 1.015 nan 8.240 nan 0.000 0.485 348 N N 2.087 120.823 118.700 0.059 0.000 2.236 348 N HA 0.195 4.933 4.740 -0.005 0.000 0.196 348 N C 0.174 175.713 175.510 0.049 0.000 1.114 348 N CA -0.254 52.834 53.050 0.064 0.000 0.859 348 N CB 0.192 38.707 38.487 0.047 0.000 0.982 348 N HN 0.434 nan 8.380 nan 0.000 0.493 349 R N 0.444 120.961 120.500 0.029 0.000 2.653 349 R HA 0.286 4.624 4.340 -0.005 0.000 0.269 349 R C -2.017 174.272 176.300 -0.020 0.000 1.603 349 R CA -1.250 54.854 56.100 0.006 0.000 1.671 349 R CB 1.317 31.619 30.300 0.003 0.000 1.300 349 R HN 0.120 nan 8.270 nan 0.000 0.668 350 P HA -0.122 nan 4.420 nan 0.000 0.219 350 P C 0.159 177.400 177.300 -0.099 0.000 1.150 350 P CA 1.020 64.060 63.100 -0.099 0.000 0.814 350 P CB 0.336 31.902 31.700 -0.222 0.000 0.787 351 N N -0.336 118.314 118.700 -0.084 0.000 2.550 351 N HA -0.016 4.721 4.740 -0.005 0.000 0.186 351 N C 1.172 176.657 175.510 -0.041 0.000 1.110 351 N CA 0.673 53.684 53.050 -0.065 0.000 0.912 351 N CB -0.305 38.149 38.487 -0.054 0.000 0.968 351 N HN 0.159 nan 8.380 nan 0.000 0.448 352 S N 0.113 115.792 115.700 -0.036 0.000 2.556 352 S HA 0.254 4.721 4.470 -0.005 0.000 0.216 352 S C 0.794 175.380 174.600 -0.024 0.000 0.970 352 S CA -0.309 57.878 58.200 -0.023 0.000 0.912 352 S CB 0.765 63.957 63.200 -0.014 0.000 0.790 352 S HN 0.156 nan 8.310 nan 0.000 0.504 353 I N 2.560 123.109 120.570 -0.036 0.000 2.474 353 I HA 0.100 4.267 4.170 -0.005 0.000 0.287 353 I C 0.375 176.481 176.117 -0.019 0.000 1.048 353 I CA -0.515 60.764 61.300 -0.034 0.000 1.383 353 I CB 0.518 38.481 38.000 -0.062 0.000 1.412 353 I HN -0.006 nan 8.210 nan 0.000 0.531 354 D N 8.529 128.925 120.400 -0.006 0.000 2.520 354 D HA -0.042 4.596 4.640 -0.005 0.000 0.243 354 D C -1.645 174.663 176.300 0.013 0.000 1.160 354 D CA -1.096 52.906 54.000 0.003 0.000 0.877 354 D CB 1.238 42.044 40.800 0.010 0.000 1.150 354 D HN 0.223 nan 8.370 nan 0.000 0.494 355 P HA -0.123 nan 4.420 nan 0.000 0.219 355 P C 0.968 178.285 177.300 0.029 0.000 1.146 355 P CA 1.495 64.603 63.100 0.013 0.000 0.808 355 P CB 0.126 31.829 31.700 0.005 0.000 0.779 356 A N -0.573 122.263 122.820 0.027 0.000 1.978 356 A HA -0.169 4.148 4.320 -0.005 0.000 0.220 356 A C 2.079 179.696 177.584 0.055 0.000 1.170 356 A CA 1.323 53.380 52.037 0.033 0.000 0.636 356 A CB -1.621 17.392 19.000 0.020 0.000 0.810 356 A HN 0.174 nan 8.150 nan 0.000 0.448 357 L N -1.519 119.752 121.223 0.081 0.000 2.465 357 L HA -0.031 4.306 4.340 -0.005 0.000 0.224 357 L C 1.996 178.986 176.870 0.199 0.000 1.145 357 L CA 0.628 55.565 54.840 0.161 0.000 0.834 357 L CB -0.133 42.055 42.059 0.216 0.000 0.944 357 L HN 0.330 nan 8.230 nan 0.000 0.451 358 R N -0.873 119.699 120.500 0.121 0.000 2.468 358 R HA 0.137 4.474 4.340 -0.005 0.000 0.280 358 R C 0.015 176.365 176.300 0.084 0.000 0.963 358 R CA -0.395 55.774 56.100 0.114 0.000 1.083 358 R CB 0.341 30.682 30.300 0.069 0.000 1.200 358 R HN 0.075 nan 8.270 nan 0.000 0.541 359 R N 0.813 121.360 120.500 0.078 0.000 2.539 359 R HA 0.032 4.370 4.340 -0.005 0.000 0.275 359 R C 0.050 176.418 176.300 0.114 0.000 1.077 359 R CA -0.723 55.434 56.100 0.095 0.000 1.097 359 R CB 0.072 30.424 30.300 0.088 0.000 1.018 359 R HN -0.010 nan 8.270 nan 0.000 0.483 360 F N 1.335 121.285 119.950 -0.001 0.000 2.369 360 F HA -0.153 4.371 4.527 -0.005 0.000 0.425 360 F C 1.422 177.205 175.800 -0.027 0.000 0.929 360 F CA 2.289 60.284 58.000 -0.010 0.000 1.127 360 F CB 0.073 39.068 39.000 -0.008 0.000 0.883 360 F HN 0.880 nan 8.300 nan 0.000 0.528 361 G N 4.399 112.935 108.800 -0.439 0.000 2.176 361 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.253 361 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.253 361 G C 0.814 175.590 174.900 -0.206 0.000 0.979 361 G CA 0.420 45.340 45.100 -0.300 0.000 0.641 361 G HN 0.789 nan 8.290 nan 0.000 0.530 362 R N -1.293 119.095 120.500 -0.187 0.000 2.495 362 R HA 0.613 4.950 4.340 -0.005 0.000 0.109 362 R C -0.155 175.921 176.300 -0.373 0.000 1.362 362 R CA -0.570 55.365 56.100 -0.274 0.000 1.165 362 R CB -0.203 30.016 30.300 -0.135 0.000 1.003 362 R HN 0.087 nan 8.270 nan 0.000 0.412 363 F N 3.031 122.958 119.950 -0.038 0.000 2.515 363 F HA 0.104 4.628 4.527 -0.005 0.000 0.353 363 F C 0.305 176.081 175.800 -0.040 0.000 1.213 363 F CA -0.351 57.625 58.000 -0.041 0.000 1.194 363 F CB 0.182 39.164 39.000 -0.030 0.000 1.488 363 F HN 0.410 nan 8.300 nan 0.000 0.619 364 D N -0.129 120.292 120.400 0.036 0.000 2.431 364 D HA 0.105 4.742 4.640 -0.005 0.000 0.213 364 D C 0.520 176.833 176.300 0.022 0.000 1.130 364 D CA -0.069 53.936 54.000 0.009 0.000 0.834 364 D CB 0.315 41.062 40.800 -0.088 0.000 0.985 364 D HN 0.071 nan 8.370 nan 0.000 0.504 365 R N 0.268 120.802 120.500 0.055 0.000 2.807 365 R HA 0.672 5.009 4.340 -0.005 0.000 0.276 365 R C -0.580 175.788 176.300 0.113 0.000 0.979 365 R CA -0.540 55.600 56.100 0.068 0.000 0.928 365 R CB 1.748 32.073 30.300 0.042 0.000 1.191 365 R HN 0.062 nan 8.270 nan 0.000 0.471 366 E N 0.339 120.617 120.200 0.129 0.000 2.331 366 E HA 0.492 4.840 4.350 -0.005 0.000 0.275 366 E C -1.334 175.367 176.600 0.170 0.000 0.895 366 E CA -0.824 55.699 56.400 0.205 0.000 0.753 366 E CB 3.101 32.970 29.700 0.282 0.000 1.216 366 E HN 0.105 nan 8.360 nan 0.000 0.434 367 V N 2.232 122.211 119.914 0.108 0.000 2.482 367 V HA 0.166 4.284 4.120 -0.005 0.000 0.295 367 V C -0.936 174.951 176.094 -0.344 0.000 1.026 367 V CA -0.860 61.414 62.300 -0.044 0.000 0.856 367 V CB 1.786 33.604 31.823 -0.008 0.000 1.001 367 V HN 0.647 nan 8.190 nan 0.000 0.424 368 D N 5.345 125.474 120.400 -0.453 0.000 2.352 368 D HA 0.207 4.844 4.640 -0.005 0.000 0.245 368 D C -0.164 175.906 176.300 -0.383 0.000 1.224 368 D CA -0.332 53.201 54.000 -0.778 0.000 0.879 368 D CB 0.747 41.279 40.800 -0.446 0.000 1.057 368 D HN 0.259 nan 8.370 nan 0.000 0.491 369 I N 4.509 124.865 120.570 -0.355 0.000 2.268 369 I HA 0.327 4.494 4.170 -0.005 0.000 0.290 369 I C 1.160 177.204 176.117 -0.122 0.000 1.125 369 I CA -0.395 60.811 61.300 -0.156 0.000 1.236 369 I CB 0.066 38.018 38.000 -0.079 0.000 1.469 369 I HN 0.296 nan 8.210 nan 0.000 0.512 370 G N 5.872 114.614 108.800 -0.096 0.000 2.857 370 G HA2 0.678 4.635 3.960 -0.005 0.000 0.217 370 G HA3 0.678 4.635 3.960 -0.005 0.000 0.217 370 G C -0.104 174.776 174.900 -0.034 0.000 1.357 370 G CA -0.783 44.282 45.100 -0.058 0.000 1.033 370 G HN 0.367 nan 8.290 nan 0.000 0.571 371 I N 2.825 123.377 120.570 -0.029 0.000 2.471 371 I HA 0.203 4.370 4.170 -0.005 0.000 0.286 371 I C -1.503 174.595 176.117 -0.031 0.000 1.079 371 I CA -1.246 60.033 61.300 -0.036 0.000 1.398 371 I CB 1.159 39.127 38.000 -0.054 0.000 1.403 371 I HN 0.235 nan 8.210 nan 0.000 0.530 372 P HA 0.166 nan 4.420 nan 0.000 0.274 372 P C -1.135 176.155 177.300 -0.016 0.000 1.246 372 P CA -0.431 62.661 63.100 -0.013 0.000 0.795 372 P CB 0.613 32.312 31.700 -0.002 0.000 1.006 373 D N -0.516 119.886 120.400 0.003 0.000 2.511 373 D HA 0.337 4.974 4.640 -0.005 0.000 0.276 373 D C 1.276 177.590 176.300 0.024 0.000 1.220 373 D CA -0.611 53.403 54.000 0.023 0.000 1.077 373 D CB -0.344 40.476 40.800 0.033 0.000 1.126 373 D HN 0.259 nan 8.370 nan 0.000 0.583 374 A N -0.756 122.088 122.820 0.040 0.000 1.902 374 A HA -0.124 4.193 4.320 -0.005 0.000 0.217 374 A C 2.115 179.705 177.584 0.010 0.000 1.181 374 A CA 2.042 54.096 52.037 0.028 0.000 0.623 374 A CB -1.391 17.629 19.000 0.035 0.000 0.818 374 A HN 0.624 nan 8.150 nan 0.000 0.443 375 T N -0.376 114.184 114.554 0.011 0.000 2.788 375 T HA -0.032 4.316 4.350 -0.005 0.000 0.268 375 T C 1.893 176.596 174.700 0.006 0.000 1.044 375 T CA 1.437 63.541 62.100 0.005 0.000 1.139 375 T CB -0.448 68.424 68.868 0.007 0.000 0.867 375 T HN 0.581 nan 8.240 nan 0.000 0.454 376 G N 1.049 109.854 108.800 0.009 0.000 2.408 376 G HA2 -0.115 3.842 3.960 -0.005 0.000 0.215 376 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.215 376 G C 1.703 176.610 174.900 0.013 0.000 1.156 376 G CA 0.000 45.107 45.100 0.011 0.000 0.793 376 G HN 0.379 nan 8.290 nan 0.000 0.535 377 R N -0.620 119.884 120.500 0.006 0.000 2.105 377 R HA -0.040 4.297 4.340 -0.005 0.000 0.239 377 R C 2.416 178.713 176.300 -0.004 0.000 1.135 377 R CA 1.127 57.227 56.100 0.001 0.000 0.967 377 R CB -0.465 29.827 30.300 -0.013 0.000 0.861 377 R HN 0.372 nan 8.270 nan 0.000 0.442 378 L N 1.587 122.804 121.223 -0.009 0.000 2.056 378 L HA -0.130 4.207 4.340 -0.005 0.000 0.207 378 L C 1.828 178.699 176.870 0.001 0.000 1.078 378 L CA 1.783 56.614 54.840 -0.016 0.000 0.749 378 L CB -0.401 41.646 42.059 -0.019 0.000 0.901 378 L HN 0.105 nan 8.230 nan 0.000 0.433 379 E N -0.322 119.885 120.200 0.011 0.000 2.070 379 E HA -0.273 4.074 4.350 -0.005 0.000 0.197 379 E C 2.237 178.865 176.600 0.046 0.000 1.004 379 E CA 2.003 58.417 56.400 0.023 0.000 0.805 379 E CB -0.293 29.421 29.700 0.023 0.000 0.744 379 E HN 0.573 nan 8.360 nan 0.000 0.451 380 I N 0.778 121.384 120.570 0.059 0.000 2.252 380 I HA -0.273 3.894 4.170 -0.005 0.000 0.245 380 I C 2.283 178.489 176.117 0.149 0.000 1.102 380 I CA 0.904 62.274 61.300 0.117 0.000 1.385 380 I CB -0.138 37.915 38.000 0.087 0.000 1.064 380 I HN 0.091 nan 8.210 nan 0.000 0.414 381 L N -0.084 121.184 121.223 0.075 0.000 2.141 381 L HA -0.215 4.122 4.340 -0.005 0.000 0.209 381 L C 2.563 179.476 176.870 0.071 0.000 1.094 381 L CA 1.289 56.170 54.840 0.068 0.000 0.763 381 L CB -0.557 41.494 42.059 -0.013 0.000 0.908 381 L HN 0.298 nan 8.230 nan 0.000 0.437 382 Q N -0.133 119.692 119.800 0.041 0.000 2.119 382 Q HA -0.149 4.188 4.340 -0.005 0.000 0.201 382 Q C 2.320 178.341 176.000 0.034 0.000 0.972 382 Q CA 1.284 57.103 55.803 0.027 0.000 0.847 382 Q CB -0.073 28.671 28.738 0.009 0.000 0.903 382 Q HN 0.511 nan 8.270 nan 0.000 0.433 383 I N -0.233 120.362 120.570 0.042 0.000 2.202 383 I HA -0.253 3.914 4.170 -0.005 0.000 0.242 383 I C 1.607 177.677 176.117 -0.077 0.000 1.091 383 I CA 1.282 62.569 61.300 -0.022 0.000 1.368 383 I CB -0.061 37.921 38.000 -0.030 0.000 1.058 383 I HN 0.204 nan 8.210 nan 0.000 0.410 384 H N -0.694 118.395 119.070 0.031 0.000 2.551 384 H HA -0.011 4.542 4.556 -0.005 0.000 0.266 384 H C 1.695 177.060 175.328 0.062 0.000 0.977 384 H CA 1.419 57.493 56.048 0.043 0.000 1.163 384 H CB 0.116 29.910 29.762 0.054 0.000 1.381 384 H HN 0.348 nan 8.280 nan 0.000 0.581 385 T N -2.520 112.119 114.554 0.143 0.000 3.044 385 T HA 0.024 4.371 4.350 -0.005 0.000 0.260 385 T C 1.637 176.377 174.700 0.067 0.000 1.019 385 T CA -0.334 61.843 62.100 0.128 0.000 0.921 385 T CB 0.189 69.150 68.868 0.155 0.000 1.053 385 T HN 0.414 nan 8.240 nan 0.000 0.533 386 K N 1.780 122.198 120.400 0.030 0.000 2.147 386 K HA -0.031 4.286 4.320 -0.005 0.000 0.205 386 K C 1.117 177.721 176.600 0.008 0.000 1.049 386 K CA 1.242 57.535 56.287 0.010 0.000 0.936 386 K CB -0.272 32.220 32.500 -0.013 0.000 0.722 386 K HN 0.152 nan 8.250 nan 0.000 0.446 387 N N 0.317 119.021 118.700 0.007 0.000 2.235 387 N HA 0.126 4.863 4.740 -0.005 0.000 0.209 387 N C -0.538 174.983 175.510 0.018 0.000 1.122 387 N CA 0.072 53.124 53.050 0.004 0.000 0.845 387 N CB 0.613 39.094 38.487 -0.010 0.000 1.004 387 N HN 0.323 nan 8.380 nan 0.000 0.499 388 M N 0.645 120.267 119.600 0.037 0.000 2.363 388 M HA 0.252 4.730 4.480 -0.005 0.000 0.343 388 M C -0.696 175.634 176.300 0.049 0.000 1.165 388 M CA -0.567 54.763 55.300 0.050 0.000 1.046 388 M CB 1.413 34.064 32.600 0.085 0.000 1.648 388 M HN -0.251 nan 8.290 nan 0.000 0.452 389 K N 5.598 126.021 120.400 0.039 0.000 2.292 389 K HA 0.361 4.678 4.320 -0.005 0.000 0.290 389 K C -1.236 175.398 176.600 0.057 0.000 1.083 389 K CA 0.004 56.313 56.287 0.036 0.000 0.918 389 K CB 0.048 32.560 32.500 0.020 0.000 1.089 389 K HN 0.634 nan 8.250 nan 0.000 0.473 390 L N 2.537 123.800 121.223 0.067 0.000 2.309 390 L HA 0.425 4.762 4.340 -0.005 0.000 0.282 390 L C 0.583 177.492 176.870 0.065 0.000 1.036 390 L CA -0.835 54.060 54.840 0.093 0.000 0.806 390 L CB 1.560 43.682 42.059 0.104 0.000 1.220 390 L HN 0.626 nan 8.230 nan 0.000 0.429 391 A N 1.404 124.269 122.820 0.074 0.000 2.366 391 A HA 0.102 4.419 4.320 -0.005 0.000 0.250 391 A C 0.621 178.231 177.584 0.043 0.000 1.099 391 A CA -0.238 51.830 52.037 0.051 0.000 0.794 391 A CB 0.155 19.187 19.000 0.054 0.000 1.056 391 A HN 0.830 nan 8.150 nan 0.000 0.499 392 D N -0.231 120.186 120.400 0.029 0.000 2.277 392 D HA -0.092 4.545 4.640 -0.005 0.000 0.208 392 D C 1.039 177.349 176.300 0.017 0.000 0.962 392 D CA 1.415 55.427 54.000 0.019 0.000 0.865 392 D CB -0.127 40.681 40.800 0.014 0.000 0.939 392 D HN 0.719 nan 8.370 nan 0.000 0.510 393 D N 0.308 120.723 120.400 0.025 0.000 2.347 393 D HA -0.083 4.554 4.640 -0.005 0.000 0.215 393 D C 0.626 176.938 176.300 0.020 0.000 0.976 393 D CA 0.004 54.017 54.000 0.023 0.000 0.884 393 D CB -0.351 40.468 40.800 0.031 0.000 0.915 393 D HN -0.085 nan 8.370 nan 0.000 0.526 394 V N 1.757 121.687 119.914 0.026 0.000 2.434 394 V HA -0.001 4.116 4.120 -0.005 0.000 0.281 394 V C 0.118 176.166 176.094 -0.077 0.000 1.005 394 V CA 0.193 62.484 62.300 -0.015 0.000 1.089 394 V CB 0.220 32.049 31.823 0.011 0.000 0.978 394 V HN 0.122 nan 8.190 nan 0.000 0.474 395 D N 4.904 125.239 120.400 -0.108 0.000 2.454 395 D HA 0.302 4.939 4.640 -0.005 0.000 0.225 395 D C 0.735 176.930 176.300 -0.174 0.000 1.081 395 D CA -0.327 53.609 54.000 -0.107 0.000 0.864 395 D CB 1.277 42.038 40.800 -0.065 0.000 1.040 395 D HN 0.378 nan 8.370 nan 0.000 0.517 396 L N 2.726 123.839 121.223 -0.183 0.000 2.156 396 L HA -0.023 4.315 4.340 -0.005 0.000 0.208 396 L C 2.153 178.935 176.870 -0.145 0.000 1.095 396 L CA 0.714 55.422 54.840 -0.220 0.000 0.770 396 L CB -0.087 41.863 42.059 -0.181 0.000 0.914 396 L HN 0.474 nan 8.230 nan 0.000 0.439 397 E N 0.444 120.585 120.200 -0.097 0.000 2.110 397 E HA -0.311 4.036 4.350 -0.005 0.000 0.193 397 E C 2.143 178.703 176.600 -0.067 0.000 0.988 397 E CA 1.337 57.697 56.400 -0.067 0.000 0.804 397 E CB 0.046 29.719 29.700 -0.045 0.000 0.745 397 E HN 0.361 nan 8.360 nan 0.000 0.458 398 Q N 0.271 120.026 119.800 -0.076 0.000 2.119 398 Q HA -0.098 4.239 4.340 -0.005 0.000 0.201 398 Q C 2.031 177.983 176.000 -0.080 0.000 0.972 398 Q CA 1.988 57.752 55.803 -0.065 0.000 0.847 398 Q CB -0.211 28.494 28.738 -0.056 0.000 0.903 398 Q HN 0.281 nan 8.270 nan 0.000 0.433 399 V N 1.125 120.961 119.914 -0.129 0.000 2.343 399 V HA -0.252 3.865 4.120 -0.005 0.000 0.247 399 V C 2.409 178.431 176.094 -0.120 0.000 1.051 399 V CA 1.715 63.930 62.300 -0.143 0.000 1.036 399 V CB -1.586 30.084 31.823 -0.255 0.000 0.654 399 V HN 0.526 nan 8.190 nan 0.000 0.451 400 A N 0.903 123.661 122.820 -0.104 0.000 1.892 400 A HA -0.276 4.041 4.320 -0.005 0.000 0.218 400 A C 2.068 179.623 177.584 -0.049 0.000 1.188 400 A CA 2.267 54.260 52.037 -0.073 0.000 0.631 400 A CB -0.805 18.165 19.000 -0.051 0.000 0.822 400 A HN 0.596 nan 8.150 nan 0.000 0.447 401 N N 0.017 118.694 118.700 -0.038 0.000 2.289 401 N HA -0.121 4.616 4.740 -0.005 0.000 0.184 401 N C 1.076 176.582 175.510 -0.007 0.000 1.016 401 N CA 1.307 54.349 53.050 -0.014 0.000 0.872 401 N CB -0.266 38.211 38.487 -0.017 0.000 0.973 401 N HN 0.693 nan 8.380 nan 0.000 0.433 402 E N -0.472 119.707 120.200 -0.036 0.000 2.465 402 E HA 0.060 4.408 4.350 -0.005 0.000 0.195 402 E C 0.015 176.574 176.600 -0.068 0.000 1.028 402 E CA 0.070 56.452 56.400 -0.031 0.000 0.899 402 E CB 0.345 30.024 29.700 -0.034 0.000 1.032 402 E HN 0.298 nan 8.360 nan 0.000 0.468 403 T N -1.970 112.515 114.554 -0.116 0.000 3.374 403 T HA 0.093 4.440 4.350 -0.005 0.000 0.267 403 T C 0.027 174.751 174.700 0.039 0.000 0.996 403 T CA -0.604 61.297 62.100 -0.333 0.000 0.977 403 T CB -0.154 68.321 68.868 -0.655 0.000 1.149 403 T HN 0.084 nan 8.240 nan 0.000 0.517 404 H N 0.983 120.091 119.070 0.063 0.000 2.928 404 H HA 0.334 4.887 4.556 -0.005 0.000 0.338 404 H C 1.614 177.043 175.328 0.168 0.000 1.047 404 H CA 2.256 58.360 56.048 0.094 0.000 1.435 404 H CB 0.446 30.237 29.762 0.049 0.000 1.428 404 H HN 0.677 nan 8.280 nan 0.000 0.590 405 G N 3.788 112.320 108.800 -0.446 0.000 2.234 405 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.260 405 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.260 405 G C -0.014 174.830 174.900 -0.094 0.000 0.987 405 G CA 0.461 45.427 45.100 -0.223 0.000 0.625 405 G HN 0.798 nan 8.290 nan 0.000 0.532 406 H N 0.376 119.375 119.070 -0.118 0.000 2.764 406 H HA 0.484 5.037 4.556 -0.005 0.000 0.341 406 H C 1.038 176.321 175.328 -0.074 0.000 1.072 406 H CA 0.511 56.516 56.048 -0.072 0.000 1.444 406 H CB 1.294 31.028 29.762 -0.046 0.000 1.458 406 H HN 0.714 nan 8.280 nan 0.000 0.572 407 V N 0.827 120.749 119.914 0.012 0.000 3.211 407 V HA 0.531 4.648 4.120 -0.005 0.000 0.319 407 V C 1.570 177.671 176.094 0.011 0.000 1.096 407 V CA -0.127 62.174 62.300 0.002 0.000 1.029 407 V CB 1.177 32.987 31.823 -0.021 0.000 1.137 407 V HN 0.815 nan 8.190 nan 0.000 0.453 408 G N 0.067 108.867 108.800 0.001 0.000 2.505 408 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.220 408 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.220 408 G C 1.449 176.306 174.900 -0.071 0.000 1.145 408 G CA 1.604 46.693 45.100 -0.017 0.000 0.761 408 G HN 1.513 nan 8.290 nan 0.000 0.571 409 A N 0.743 123.535 122.820 -0.046 0.000 1.969 409 A HA -0.002 4.316 4.320 -0.005 0.000 0.218 409 A C 2.065 179.617 177.584 -0.054 0.000 1.169 409 A CA 1.938 53.940 52.037 -0.058 0.000 0.635 409 A CB -0.259 18.723 19.000 -0.030 0.000 0.810 409 A HN 0.324 nan 8.150 nan 0.000 0.445 410 D N 0.189 120.574 120.400 -0.026 0.000 2.178 410 D HA -0.082 4.555 4.640 -0.005 0.000 0.202 410 D C 1.902 178.260 176.300 0.097 0.000 0.974 410 D CA 0.926 54.938 54.000 0.019 0.000 0.841 410 D CB -0.228 40.553 40.800 -0.032 0.000 0.953 410 D HN 0.473 nan 8.370 nan 0.000 0.478 411 L N 0.841 122.093 121.223 0.048 0.000 2.072 411 L HA -0.063 4.274 4.340 -0.005 0.000 0.205 411 L C 2.633 179.450 176.870 -0.089 0.000 1.079 411 L CA 0.942 55.786 54.840 0.007 0.000 0.752 411 L CB -0.412 41.636 42.059 -0.017 0.000 0.906 411 L HN -0.050 nan 8.230 nan 0.000 0.436 412 A N 0.175 122.830 122.820 -0.275 0.000 1.933 412 A HA -0.148 4.169 4.320 -0.005 0.000 0.218 412 A C 2.531 180.058 177.584 -0.096 0.000 1.175 412 A CA 1.710 53.526 52.037 -0.369 0.000 0.628 412 A CB -0.660 18.010 19.000 -0.551 0.000 0.814 412 A HN 0.387 nan 8.150 nan 0.000 0.444 413 A N -0.446 122.343 122.820 -0.052 0.000 1.898 413 A HA -0.012 4.305 4.320 -0.005 0.000 0.216 413 A C 2.136 179.734 177.584 0.022 0.000 1.181 413 A CA 1.627 53.661 52.037 -0.005 0.000 0.620 413 A CB -0.649 18.349 19.000 -0.004 0.000 0.819 413 A HN 0.698 nan 8.150 nan 0.000 0.442 414 L N -0.138 121.115 121.223 0.050 0.000 2.012 414 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 414 L C 2.486 179.396 176.870 0.067 0.000 1.073 414 L CA 2.412 57.300 54.840 0.081 0.000 0.748 414 L CB -0.745 41.391 42.059 0.128 0.000 0.891 414 L HN 0.466 nan 8.230 nan 0.000 0.431 415 C N -0.993 118.370 119.300 0.104 0.000 2.429 415 C HA -0.127 4.330 4.460 -0.005 0.000 0.277 415 C C 2.889 177.867 174.990 -0.021 0.000 1.262 415 C CA 1.158 60.238 59.018 0.102 0.000 1.733 415 C CB -1.184 26.676 27.740 0.200 0.000 2.010 415 C HN 0.674 nan 8.230 nan 0.000 0.483 416 S N 0.557 116.264 115.700 0.011 0.000 2.382 416 S HA -0.155 4.312 4.470 -0.005 0.000 0.228 416 S C 1.778 176.371 174.600 -0.011 0.000 1.027 416 S CA 1.160 59.362 58.200 0.003 0.000 0.991 416 S CB -0.321 62.890 63.200 0.020 0.000 0.823 416 S HN 0.615 nan 8.310 nan 0.000 0.469 417 E N 1.646 121.852 120.200 0.009 0.000 2.072 417 E HA -0.026 4.321 4.350 -0.005 0.000 0.191 417 E C 2.418 179.055 176.600 0.060 0.000 0.985 417 E CA 1.076 57.523 56.400 0.078 0.000 0.801 417 E CB -0.541 29.229 29.700 0.116 0.000 0.750 417 E HN 0.491 nan 8.360 nan 0.000 0.452 418 A N 1.585 124.336 122.820 -0.116 0.000 1.908 418 A HA -0.138 4.179 4.320 -0.005 0.000 0.218 418 A C 2.436 179.868 177.584 -0.253 0.000 1.181 418 A CA 2.233 54.084 52.037 -0.310 0.000 0.627 418 A CB -0.625 17.745 19.000 -1.050 0.000 0.818 418 A HN 0.273 nan 8.150 nan 0.000 0.445 419 A N -0.223 122.474 122.820 -0.205 0.000 1.877 419 A HA -0.055 4.263 4.320 -0.005 0.000 0.216 419 A C 2.162 179.690 177.584 -0.093 0.000 1.186 419 A CA 1.548 53.512 52.037 -0.122 0.000 0.620 419 A CB -0.653 18.306 19.000 -0.068 0.000 0.822 419 A HN 0.485 nan 8.150 nan 0.000 0.443 420 L N -1.041 120.141 121.223 -0.067 0.000 2.083 420 L HA -0.220 4.117 4.340 -0.005 0.000 0.209 420 L C 2.812 179.610 176.870 -0.120 0.000 1.083 420 L CA 1.638 56.443 54.840 -0.059 0.000 0.752 420 L CB -0.466 41.587 42.059 -0.010 0.000 0.899 420 L HN 0.491 nan 8.230 nan 0.000 0.433 421 Q N 0.485 120.183 119.800 -0.171 0.000 2.119 421 Q HA -0.134 4.203 4.340 -0.005 0.000 0.201 421 Q C 2.230 178.069 176.000 -0.268 0.000 0.972 421 Q CA 1.857 57.443 55.803 -0.361 0.000 0.847 421 Q CB -0.212 28.212 28.738 -0.522 0.000 0.903 421 Q HN 0.405 nan 8.270 nan 0.000 0.433 422 A N 0.237 122.947 122.820 -0.182 0.000 1.908 422 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 422 A C 2.115 179.631 177.584 -0.114 0.000 1.181 422 A CA 1.619 53.576 52.037 -0.133 0.000 0.627 422 A CB -0.740 18.201 19.000 -0.098 0.000 0.818 422 A HN 0.491 nan 8.150 nan 0.000 0.445 423 I N -1.437 119.070 120.570 -0.105 0.000 2.252 423 I HA -0.201 3.966 4.170 -0.005 0.000 0.245 423 I C 2.655 178.713 176.117 -0.098 0.000 1.102 423 I CA 1.353 62.603 61.300 -0.085 0.000 1.385 423 I CB -0.296 37.664 38.000 -0.066 0.000 1.064 423 I HN 0.311 nan 8.210 nan 0.000 0.414 424 R N 1.422 121.843 120.500 -0.131 0.000 2.117 424 R HA -0.203 4.134 4.340 -0.005 0.000 0.243 424 R C 2.008 178.224 176.300 -0.140 0.000 1.143 424 R CA 1.528 57.541 56.100 -0.145 0.000 0.968 424 R CB -0.049 30.124 30.300 -0.212 0.000 0.863 424 R HN 0.277 nan 8.270 nan 0.000 0.444 425 K N -0.255 120.054 120.400 -0.152 0.000 2.515 425 K HA -0.044 4.273 4.320 -0.005 0.000 0.196 425 K C 0.943 177.491 176.600 -0.086 0.000 1.038 425 K CA 0.671 56.883 56.287 -0.126 0.000 0.967 425 K CB 0.314 32.737 32.500 -0.128 0.000 0.780 425 K HN 0.031 nan 8.250 nan 0.000 0.483 426 K N -0.194 120.160 120.400 -0.076 0.000 2.387 426 K HA 0.178 4.495 4.320 -0.005 0.000 0.203 426 K C 0.903 177.473 176.600 -0.050 0.000 1.030 426 K CA -0.035 56.219 56.287 -0.056 0.000 1.099 426 K CB 0.566 33.036 32.500 -0.049 0.000 0.863 426 K HN 0.053 nan 8.250 nan 0.000 0.529 427 M N 1.105 120.671 119.600 -0.057 0.000 2.706 427 M HA -0.082 4.395 4.480 -0.005 0.000 0.251 427 M C 0.077 176.353 176.300 -0.039 0.000 1.070 427 M CA 1.186 56.457 55.300 -0.048 0.000 1.073 427 M CB -0.650 31.918 32.600 -0.053 0.000 1.449 427 M HN -0.040 nan 8.290 nan 0.000 0.531 428 D N -0.723 119.654 120.400 -0.039 0.000 2.340 428 D HA 0.211 4.848 4.640 -0.005 0.000 0.217 428 D C 1.385 177.669 176.300 -0.027 0.000 1.081 428 D CA 0.291 54.272 54.000 -0.032 0.000 0.842 428 D CB 0.518 41.299 40.800 -0.032 0.000 0.934 428 D HN 0.316 nan 8.370 nan 0.000 0.511 429 L N -0.485 120.721 121.223 -0.028 0.000 3.360 429 L HA 0.326 4.663 4.340 -0.005 0.000 0.303 429 L C -0.102 176.753 176.870 -0.024 0.000 1.218 429 L CA 0.087 54.912 54.840 -0.025 0.000 1.059 429 L CB 1.253 43.297 42.059 -0.025 0.000 1.468 429 L HN -0.183 nan 8.230 nan 0.000 0.614 430 I N -0.276 120.278 120.570 -0.026 0.000 2.404 430 I HA 0.326 4.493 4.170 -0.005 0.000 0.293 430 I C -0.821 175.282 176.117 -0.022 0.000 0.992 430 I CA -0.409 60.877 61.300 -0.024 0.000 1.149 430 I CB 1.896 39.880 38.000 -0.028 0.000 1.315 430 I HN -0.160 nan 8.210 nan 0.000 0.446 431 D N 4.335 124.724 120.400 -0.019 0.000 2.278 431 D HA 0.225 4.862 4.640 -0.005 0.000 0.245 431 D C 0.496 176.786 176.300 -0.017 0.000 1.052 431 D CA -0.562 53.428 54.000 -0.017 0.000 0.834 431 D CB 2.004 42.795 40.800 -0.015 0.000 1.194 431 D HN 0.380 nan 8.370 nan 0.000 0.481 432 L N 3.835 125.049 121.223 -0.016 0.000 2.081 432 L HA -0.140 4.197 4.340 -0.005 0.000 0.212 432 L C 1.631 178.493 176.870 -0.014 0.000 1.080 432 L CA 1.903 56.734 54.840 -0.015 0.000 0.754 432 L CB -0.200 41.850 42.059 -0.014 0.000 0.893 432 L HN 0.493 nan 8.230 nan 0.000 0.433 433 E N -0.334 119.859 120.200 -0.013 0.000 2.216 433 E HA -0.049 4.298 4.350 -0.005 0.000 0.192 433 E C 0.160 176.753 176.600 -0.012 0.000 0.988 433 E CA 0.200 56.593 56.400 -0.012 0.000 0.834 433 E CB -0.535 29.159 29.700 -0.010 0.000 0.772 433 E HN 0.578 nan 8.360 nan 0.000 0.479 434 D N 2.287 122.680 120.400 -0.013 0.000 2.478 434 D HA -0.066 4.572 4.640 -0.005 0.000 0.234 434 D C 1.226 177.518 176.300 -0.013 0.000 1.154 434 D CA 0.238 54.230 54.000 -0.013 0.000 0.874 434 D CB 0.601 41.393 40.800 -0.014 0.000 1.198 434 D HN 0.007 nan 8.370 nan 0.000 0.455 435 E N -0.111 120.081 120.200 -0.013 0.000 2.285 435 E HA -0.032 4.315 4.350 -0.005 0.000 0.194 435 E C 0.717 177.308 176.600 -0.015 0.000 0.997 435 E CA 0.609 57.001 56.400 -0.014 0.000 0.845 435 E CB -0.418 29.274 29.700 -0.013 0.000 0.782 435 E HN 0.552 nan 8.360 nan 0.000 0.491 436 T N -0.570 113.975 114.554 -0.015 0.000 2.881 436 T HA 0.537 4.884 4.350 -0.005 0.000 0.290 436 T C 0.085 174.775 174.700 -0.016 0.000 1.000 436 T CA -0.899 61.191 62.100 -0.016 0.000 0.978 436 T CB 1.610 70.469 68.868 -0.015 0.000 0.997 436 T HN -0.178 nan 8.240 nan 0.000 0.443 437 I N 2.254 122.814 120.570 -0.017 0.000 2.529 437 I HA 0.182 4.349 4.170 -0.005 0.000 0.284 437 I C 0.813 176.919 176.117 -0.017 0.000 1.082 437 I CA -0.300 60.989 61.300 -0.018 0.000 1.406 437 I CB 0.476 38.464 38.000 -0.020 0.000 1.405 437 I HN 0.874 nan 8.210 nan 0.000 0.548 438 D N 4.402 124.792 120.400 -0.017 0.000 2.520 438 D HA 0.089 4.727 4.640 -0.005 0.000 0.243 438 D C 1.216 177.506 176.300 -0.016 0.000 1.160 438 D CA 0.396 54.387 54.000 -0.016 0.000 0.877 438 D CB 1.087 41.877 40.800 -0.016 0.000 1.150 438 D HN 0.646 nan 8.370 nan 0.000 0.494 439 A N 4.015 126.826 122.820 -0.014 0.000 1.917 439 A HA -0.258 4.059 4.320 -0.005 0.000 0.219 439 A C 1.950 179.526 177.584 -0.013 0.000 1.182 439 A CA 1.797 53.826 52.037 -0.014 0.000 0.633 439 A CB -0.580 18.413 19.000 -0.012 0.000 0.819 439 A HN 0.686 nan 8.150 nan 0.000 0.448 440 E N -0.260 119.933 120.200 -0.013 0.000 2.347 440 E HA -0.032 4.315 4.350 -0.005 0.000 0.196 440 E C 1.626 178.218 176.600 -0.014 0.000 1.008 440 E CA 1.045 57.438 56.400 -0.012 0.000 0.852 440 E CB -0.306 29.388 29.700 -0.011 0.000 0.783 440 E HN 0.314 nan 8.360 nan 0.000 0.505 441 V N 0.343 120.247 119.914 -0.016 0.000 2.346 441 V HA -0.188 3.929 4.120 -0.005 0.000 0.244 441 V C 2.344 178.427 176.094 -0.019 0.000 1.037 441 V CA 1.488 63.776 62.300 -0.019 0.000 1.029 441 V CB -0.455 31.355 31.823 -0.022 0.000 0.663 441 V HN 0.307 nan 8.190 nan 0.000 0.454 442 M N 0.559 120.148 119.600 -0.018 0.000 2.080 442 M HA -0.215 4.263 4.480 -0.005 0.000 0.260 442 M C 1.994 178.285 176.300 -0.015 0.000 1.068 442 M CA 1.977 57.267 55.300 -0.017 0.000 1.109 442 M CB -1.632 30.958 32.600 -0.017 0.000 1.342 442 M HN 0.463 nan 8.290 nan 0.000 0.405 443 N N 0.078 118.770 118.700 -0.013 0.000 2.244 443 N HA -0.106 4.632 4.740 -0.005 0.000 0.183 443 N C 1.442 176.947 175.510 -0.009 0.000 1.016 443 N CA 1.546 54.590 53.050 -0.010 0.000 0.866 443 N CB -0.041 38.441 38.487 -0.009 0.000 0.980 443 N HN 0.400 nan 8.380 nan 0.000 0.430 444 S N -0.115 115.579 115.700 -0.010 0.000 2.556 444 S HA 0.176 4.643 4.470 -0.005 0.000 0.216 444 S C 0.466 175.060 174.600 -0.010 0.000 0.970 444 S CA -0.363 57.832 58.200 -0.009 0.000 0.912 444 S CB -0.042 63.152 63.200 -0.010 0.000 0.790 444 S HN 0.142 nan 8.310 nan 0.000 0.504 445 L N 2.720 123.936 121.223 -0.012 0.000 2.477 445 L HA 0.489 4.826 4.340 -0.005 0.000 0.272 445 L C 0.224 177.089 176.870 -0.008 0.000 1.157 445 L CA -0.129 54.701 54.840 -0.016 0.000 0.889 445 L CB 0.590 42.637 42.059 -0.020 0.000 1.158 445 L HN 0.458 nan 8.230 nan 0.000 0.473 446 A N 4.224 127.040 122.820 -0.007 0.000 2.515 446 A HA 0.678 4.995 4.320 -0.005 0.000 0.298 446 A C -0.998 176.590 177.584 0.006 0.000 1.059 446 A CA -0.522 51.520 52.037 0.008 0.000 0.698 446 A CB 1.760 20.770 19.000 0.016 0.000 1.289 446 A HN 0.319 nan 8.150 nan 0.000 0.404 447 V N 2.073 122.004 119.914 0.027 0.000 2.465 447 V HA 0.588 4.706 4.120 -0.005 0.000 0.279 447 V C 0.826 176.980 176.094 0.101 0.000 1.045 447 V CA 0.241 62.556 62.300 0.024 0.000 0.938 447 V CB 1.063 32.893 31.823 0.011 0.000 0.986 447 V HN 1.116 nan 8.190 nan 0.000 0.467 448 T N 1.746 116.355 114.554 0.091 0.000 2.949 448 T HA 0.465 4.812 4.350 -0.005 0.000 0.287 448 T C 0.772 175.612 174.700 0.233 0.000 1.034 448 T CA -0.750 61.428 62.100 0.129 0.000 1.018 448 T CB 1.490 70.398 68.868 0.067 0.000 1.135 448 T HN 0.358 nan 8.240 nan 0.000 0.532 449 M N 0.864 120.582 119.600 0.196 0.000 2.149 449 M HA -0.049 4.429 4.480 -0.005 0.000 0.261 449 M C 1.409 177.838 176.300 0.215 0.000 1.064 449 M CA 1.650 57.079 55.300 0.214 0.000 1.102 449 M CB -1.297 31.366 32.600 0.105 0.000 1.369 449 M HN 0.730 nan 8.290 nan 0.000 0.408 450 D N 0.383 120.871 120.400 0.146 0.000 2.123 450 D HA -0.176 4.461 4.640 -0.005 0.000 0.196 450 D C 1.599 177.998 176.300 0.165 0.000 0.992 450 D CA 1.474 55.553 54.000 0.133 0.000 0.833 450 D CB -0.381 40.467 40.800 0.080 0.000 0.954 450 D HN 0.432 nan 8.370 nan 0.000 0.455 451 D N -0.465 120.004 120.400 0.114 0.000 2.144 451 D HA -0.136 4.501 4.640 -0.005 0.000 0.199 451 D C 2.024 178.382 176.300 0.096 0.000 0.984 451 D CA 0.543 54.576 54.000 0.055 0.000 0.834 451 D CB -0.352 40.397 40.800 -0.085 0.000 0.955 451 D HN 0.239 nan 8.370 nan 0.000 0.465 452 F N 1.374 121.400 119.950 0.127 0.000 2.146 452 F HA -0.035 4.489 4.527 -0.005 0.000 0.298 452 F C 2.544 178.405 175.800 0.102 0.000 1.096 452 F CA 0.949 59.011 58.000 0.104 0.000 1.275 452 F CB -0.100 38.933 39.000 0.055 0.000 1.008 452 F HN -0.166 nan 8.300 nan 0.000 0.480 453 R N -1.450 119.221 120.500 0.285 0.000 2.092 453 R HA -0.223 4.114 4.340 -0.005 0.000 0.231 453 R C 2.098 178.499 176.300 0.168 0.000 1.119 453 R CA 1.620 57.829 56.100 0.182 0.000 0.970 453 R CB -0.975 29.411 30.300 0.143 0.000 0.864 453 R HN 0.430 nan 8.270 nan 0.000 0.440 454 W N 1.510 122.834 121.300 0.039 0.000 2.388 454 W HA -0.116 4.540 4.660 -0.005 0.000 0.294 454 W C 2.190 178.715 176.519 0.010 0.000 1.212 454 W CA 1.622 58.976 57.345 0.015 0.000 1.271 454 W CB -0.097 29.359 29.460 -0.005 0.000 1.126 454 W HN 0.068 nan 8.180 nan 0.000 0.535 455 A N 0.310 123.212 122.820 0.136 0.000 1.898 455 A HA -0.154 4.163 4.320 -0.005 0.000 0.216 455 A C 2.006 179.510 177.584 -0.133 0.000 1.181 455 A CA 1.617 53.603 52.037 -0.085 0.000 0.620 455 A CB -1.119 17.931 19.000 0.083 0.000 0.819 455 A HN 0.358 nan 8.150 nan 0.000 0.442 456 L N 0.757 121.973 121.223 -0.012 0.000 2.137 456 L HA -0.262 4.075 4.340 -0.005 0.000 0.213 456 L C 2.910 179.733 176.870 -0.079 0.000 1.085 456 L CA 1.740 56.572 54.840 -0.012 0.000 0.760 456 L CB -0.449 41.627 42.059 0.027 0.000 0.893 456 L HN 0.636 nan 8.230 nan 0.000 0.434 457 S N -1.703 113.890 115.700 -0.178 0.000 2.461 457 S HA -0.102 4.365 4.470 -0.005 0.000 0.228 457 S C 1.769 176.193 174.600 -0.294 0.000 1.005 457 S CA 0.359 58.426 58.200 -0.222 0.000 0.942 457 S CB -0.010 63.039 63.200 -0.251 0.000 0.776 457 S HN 0.417 nan 8.310 nan 0.000 0.514 458 Q N 1.124 120.675 119.800 -0.415 0.000 2.396 458 Q HA 0.315 4.652 4.340 -0.005 0.000 0.209 458 Q C 0.620 176.507 176.000 -0.189 0.000 0.906 458 Q CA 0.173 55.748 55.803 -0.379 0.000 0.927 458 Q CB 0.048 28.405 28.738 -0.634 0.000 1.069 458 Q HN 0.546 nan 8.270 nan 0.000 0.523 459 S N 2.436 118.069 115.700 -0.111 0.000 2.488 459 S HA 0.162 4.630 4.470 -0.005 0.000 0.278 459 S C -0.199 174.393 174.600 -0.013 0.000 1.259 459 S CA -0.368 57.829 58.200 -0.005 0.000 1.061 459 S CB 0.015 63.301 63.200 0.143 0.000 0.910 459 S HN 0.123 nan 8.310 nan 0.000 0.491 460 N N 5.495 124.160 118.700 -0.058 0.000 2.623 460 N HA 0.456 5.193 4.740 -0.005 0.000 0.256 460 N C -2.008 173.420 175.510 -0.136 0.000 1.045 460 N CA -1.973 51.024 53.050 -0.087 0.000 0.863 460 N CB 1.503 39.950 38.487 -0.066 0.000 1.182 460 N HN 0.312 nan 8.380 nan 0.000 0.523 461 P HA 0.023 nan 4.420 nan 0.000 0.222 461 P C -0.297 176.910 177.300 -0.155 0.000 1.147 461 P CA 0.472 63.403 63.100 -0.282 0.000 0.790 461 P CB 0.205 31.628 31.700 -0.462 0.000 0.780 462 S N 0.000 115.633 115.700 -0.111 0.000 2.498 462 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 462 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 462 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 462 S HN 0.000 nan 8.310 nan 0.000 0.517