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 3clb_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSLFKIRMPE TVAEGTRLAL RAFSLVVAVD ERGGIGDGRS IPWNVPEDMK DATA SEQUENCE FFRDVTTKLR GKNVKPSPAK RNAVVMGRKT WDSIPPKFRP LPGRLNVVLS DATA SEQUENCE STLTTQHLLD GLPDXXXXXX HADSIVAVNG GLEQALQLLA SPNYTPSIET DATA SEQUENCE VYCIGGGSVY AEALRPPCVH LLQAIYRTTI RASESSCSVF FRVPESGTEA DATA SEQUENCE AAGIEWQRET ISEELTSANG NETKYYFEKL IPRNREEEQY LSLVDRIIRE DATA SEQUENCE GNVKHDRTGV GTLSIFGAQM RFSLRNNRLP LLTTKRVFWR GVCEELLWFL DATA SEQUENCE RGETYAKKLS DKGVHIWDDN GSRAFLDSRG LTEYEEMDLG PVYGFQWRHF DATA SEQUENCE GAAYTHHDAN YDGQGVDQIK AIVETLKTNP DDRRMLFTAW NPSALPRMAL DATA SEQUENCE PPCHLLAQFY VSNGELSCML YQRSCDMGLG VPFNIASYAL LTILIAKATG DATA SEQUENCE LRPGELVHTL GDAHVYSNHV EPCNEQLKRV PRAFPYLVFR REREFLEDYE DATA SEQUENCE EGDMEVIDYA PYPPI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.424 55.300 0.207 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N -0.890 114.819 115.700 0.015 0.000 2.613 2 S HA 0.413 4.883 4.470 0.000 0.000 0.235 2 S C 1.308 175.746 174.600 -0.270 0.000 1.073 2 S CA 1.026 59.096 58.200 -0.217 0.000 0.899 2 S CB 0.238 63.319 63.200 -0.198 0.000 0.818 2 S HN 0.800 nan 8.310 nan 0.000 0.484 3 L N 0.962 122.042 121.223 -0.238 0.000 2.599 3 L HA 0.256 4.596 4.340 0.000 0.000 0.230 3 L C 0.559 177.175 176.870 -0.423 0.000 1.141 3 L CA 0.413 55.062 54.840 -0.319 0.000 0.877 3 L CB -0.296 41.535 42.059 -0.380 0.000 1.009 3 L HN 0.301 nan 8.230 nan 0.000 0.447 4 F N -0.314 119.602 119.950 -0.057 0.000 2.727 4 F HA 0.167 4.694 4.527 0.000 0.000 0.302 4 F C 1.250 177.026 175.800 -0.041 0.000 1.097 4 F CA -0.155 57.828 58.000 -0.030 0.000 1.330 4 F CB -0.032 38.962 39.000 -0.010 0.000 1.084 4 F HN -0.119 nan 8.300 nan 0.000 0.578 5 K N 0.769 121.191 120.400 0.037 0.000 2.098 5 K HA 0.406 4.726 4.320 0.000 0.000 0.244 5 K C -0.105 176.591 176.600 0.160 0.000 1.014 5 K CA -0.731 55.572 56.287 0.027 0.000 0.917 5 K CB 1.208 33.564 32.500 -0.241 0.000 1.072 5 K HN -0.155 nan 8.250 nan 0.000 0.477 6 I N 2.025 122.723 120.570 0.213 0.000 2.325 6 I HA 0.227 4.397 4.170 0.000 0.000 0.291 6 I C 0.325 176.623 176.117 0.303 0.000 1.019 6 I CA -0.326 61.092 61.300 0.196 0.000 1.302 6 I CB 0.861 38.927 38.000 0.110 0.000 1.401 6 I HN 0.485 nan 8.210 nan 0.000 0.485 7 R N 6.529 127.140 120.500 0.185 0.000 2.265 7 R HA 0.366 4.706 4.340 0.000 0.000 0.314 7 R C -0.285 175.986 176.300 -0.047 0.000 1.053 7 R CA -0.726 55.365 56.100 -0.015 0.000 0.931 7 R CB 0.815 31.073 30.300 -0.071 0.000 1.024 7 R HN 0.463 nan 8.270 nan 0.000 0.457 8 M N 6.011 125.560 119.600 -0.086 0.000 2.217 8 M HA 0.228 4.708 4.480 0.000 0.000 0.354 8 M C -1.855 174.398 176.300 -0.080 0.000 1.225 8 M CA -2.299 52.971 55.300 -0.051 0.000 1.137 8 M CB 0.373 32.971 32.600 -0.004 0.000 1.576 8 M HN 0.458 nan 8.290 nan 0.000 0.461 9 P HA 0.123 nan 4.420 nan 0.000 0.276 9 P C 0.451 177.715 177.300 -0.059 0.000 1.261 9 P CA -0.225 62.838 63.100 -0.061 0.000 0.800 9 P CB 0.422 32.092 31.700 -0.051 0.000 1.066 10 E N 0.033 120.200 120.200 -0.054 0.000 2.267 10 E HA -0.133 4.217 4.350 0.000 0.000 0.197 10 E C 0.613 177.190 176.600 -0.039 0.000 0.998 10 E CA 1.516 57.888 56.400 -0.047 0.000 0.830 10 E CB -1.436 28.239 29.700 -0.041 0.000 0.751 10 E HN 0.513 nan 8.360 nan 0.000 0.491 11 T N -1.031 113.500 114.554 -0.038 0.000 3.268 11 T HA 0.357 4.707 4.350 0.000 0.000 0.244 11 T C 1.105 175.779 174.700 -0.042 0.000 0.915 11 T CA 0.099 62.178 62.100 -0.033 0.000 0.935 11 T CB 0.472 69.323 68.868 -0.028 0.000 1.110 11 T HN 0.035 nan 8.240 nan 0.000 0.573 12 V N 0.768 120.653 119.914 -0.048 0.000 2.535 12 V HA 0.180 4.300 4.120 0.000 0.000 0.246 12 V C 2.559 178.608 176.094 -0.076 0.000 1.045 12 V CA 1.747 64.006 62.300 -0.068 0.000 1.058 12 V CB -0.670 31.122 31.823 -0.052 0.000 0.689 12 V HN 0.695 nan 8.190 nan 0.000 0.461 13 A N 1.038 123.832 122.820 -0.042 0.000 1.872 13 A HA -0.144 4.176 4.320 0.000 0.000 0.214 13 A C 1.918 179.499 177.584 -0.005 0.000 1.187 13 A CA 1.541 53.566 52.037 -0.020 0.000 0.614 13 A CB -0.548 18.451 19.000 -0.001 0.000 0.826 13 A HN 0.783 nan 8.150 nan 0.000 0.442 14 E N 0.100 120.297 120.200 -0.006 0.000 2.409 14 E HA 0.083 4.433 4.350 0.000 0.000 0.198 14 E C 1.599 178.203 176.600 0.006 0.000 1.024 14 E CA 0.952 57.355 56.400 0.005 0.000 0.861 14 E CB -0.948 28.753 29.700 0.002 0.000 0.788 14 E HN 0.371 nan 8.360 nan 0.000 0.521 15 G N 1.117 109.911 108.800 -0.011 0.000 2.418 15 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 15 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 15 G C 1.445 176.358 174.900 0.021 0.000 1.158 15 G CA 1.344 46.438 45.100 -0.010 0.000 0.771 15 G HN 0.467 nan 8.290 nan 0.000 0.545 16 T N -2.848 111.725 114.554 0.033 0.000 3.393 16 T HA 0.393 4.743 4.350 0.000 0.000 0.298 16 T C 0.356 175.139 174.700 0.140 0.000 1.004 16 T CA -0.614 61.553 62.100 0.112 0.000 0.956 16 T CB 0.270 69.258 68.868 0.199 0.000 1.182 16 T HN 0.228 nan 8.240 nan 0.000 0.497 17 R N 1.513 122.066 120.500 0.089 0.000 2.401 17 R HA 0.396 4.736 4.340 0.000 0.000 0.299 17 R C -0.392 175.952 176.300 0.073 0.000 1.064 17 R CA -0.717 55.432 56.100 0.082 0.000 1.000 17 R CB 0.222 30.555 30.300 0.055 0.000 0.973 17 R HN 0.333 nan 8.270 nan 0.000 0.438 18 L N 5.495 126.760 121.223 0.068 0.000 2.385 18 L HA 0.174 4.514 4.340 0.000 0.000 0.281 18 L C 0.892 177.776 176.870 0.023 0.000 1.106 18 L CA 0.604 55.469 54.840 0.040 0.000 0.856 18 L CB 1.066 43.135 42.059 0.016 0.000 1.186 18 L HN 0.903 nan 8.230 nan 0.000 0.453 19 A N 6.135 128.969 122.820 0.023 0.000 1.873 19 A HA 0.146 4.466 4.320 0.000 0.000 0.215 19 A C 0.675 178.261 177.584 0.004 0.000 1.186 19 A CA 1.040 53.090 52.037 0.020 0.000 0.616 19 A CB -0.251 18.769 19.000 0.032 0.000 0.823 19 A HN 0.603 nan 8.150 nan 0.000 0.442 20 L N -1.521 119.695 121.223 -0.011 0.000 2.409 20 L HA 0.520 4.860 4.340 0.000 0.000 0.262 20 L C -0.326 176.498 176.870 -0.077 0.000 0.992 20 L CA -1.071 53.754 54.840 -0.026 0.000 0.817 20 L CB 2.097 44.163 42.059 0.012 0.000 1.350 20 L HN 0.215 nan 8.230 nan 0.000 0.411 21 R N 1.827 122.286 120.500 -0.068 0.000 2.410 21 R HA 0.652 4.992 4.340 0.000 0.000 0.288 21 R C -0.327 175.953 176.300 -0.033 0.000 1.051 21 R CA -0.044 55.999 56.100 -0.095 0.000 1.021 21 R CB 1.392 31.659 30.300 -0.055 0.000 1.032 21 R HN 0.698 nan 8.270 nan 0.000 0.481 22 A N 4.257 126.993 122.820 -0.140 0.000 2.425 22 A HA 0.444 4.764 4.320 0.000 0.000 0.249 22 A C -0.717 176.979 177.584 0.187 0.000 1.084 22 A CA -0.097 51.953 52.037 0.021 0.000 0.781 22 A CB -0.244 18.736 19.000 -0.033 0.000 1.019 22 A HN 0.669 nan 8.150 nan 0.000 0.490 23 F N -0.184 119.764 119.950 -0.003 0.000 2.626 23 F HA 0.817 5.344 4.527 0.000 0.000 0.311 23 F C -0.170 175.650 175.800 0.033 0.000 1.088 23 F CA -1.027 56.956 58.000 -0.028 0.000 0.949 23 F CB 0.898 39.895 39.000 -0.006 0.000 1.322 23 F HN 0.371 nan 8.300 nan 0.000 0.461 24 S N 1.257 116.934 115.700 -0.039 0.000 2.747 24 S HA 0.802 5.272 4.470 0.000 0.000 0.300 24 S C -1.357 173.430 174.600 0.311 0.000 1.121 24 S CA -0.796 57.430 58.200 0.043 0.000 0.995 24 S CB 1.784 65.111 63.200 0.213 0.000 1.113 24 S HN 0.823 nan 8.310 nan 0.000 0.547 25 L N 1.343 122.781 121.223 0.357 0.000 2.401 25 L HA 0.771 5.111 4.340 0.000 0.000 0.266 25 L C -1.872 175.251 176.870 0.421 0.000 0.991 25 L CA -0.550 54.543 54.840 0.422 0.000 0.818 25 L CB 1.640 43.890 42.059 0.319 0.000 1.321 25 L HN 0.435 nan 8.230 nan 0.000 0.413 26 V N 5.199 125.358 119.914 0.408 0.000 2.525 26 V HA 0.686 4.806 4.120 0.000 0.000 0.299 26 V C -0.745 175.500 176.094 0.252 0.000 1.034 26 V CA -0.567 61.942 62.300 0.349 0.000 0.863 26 V CB 1.812 33.820 31.823 0.309 0.000 0.999 26 V HN 0.538 nan 8.190 nan 0.000 0.423 27 V N 3.678 123.629 119.914 0.061 0.000 3.147 27 V HA 0.968 5.088 4.120 0.000 0.000 0.306 27 V C -0.755 175.306 176.094 -0.055 0.000 1.209 27 V CA -0.120 62.086 62.300 -0.157 0.000 1.023 27 V CB 2.527 33.771 31.823 -0.965 0.000 1.059 27 V HN 1.157 nan 8.190 nan 0.000 0.435 28 A N 4.101 126.918 122.820 -0.005 0.000 2.350 28 A HA 0.971 5.291 4.320 0.000 0.000 0.324 28 A C -0.795 176.831 177.584 0.071 0.000 1.118 28 A CA -0.061 52.004 52.037 0.047 0.000 0.783 28 A CB 1.698 20.828 19.000 0.216 0.000 1.236 28 A HN 1.960 nan 8.150 nan 0.000 0.457 29 V N -0.369 119.484 119.914 -0.102 0.000 3.159 29 V HA 0.796 4.916 4.120 0.000 0.000 0.308 29 V C -0.807 175.040 176.094 -0.411 0.000 1.190 29 V CA -0.897 61.342 62.300 -0.101 0.000 1.037 29 V CB 1.817 33.617 31.823 -0.039 0.000 1.060 29 V HN 0.957 nan 8.190 nan 0.000 0.437 30 D N 0.113 120.308 120.400 -0.341 0.000 2.506 30 D HA 0.310 4.950 4.640 0.000 0.000 0.272 30 D C 0.710 176.896 176.300 -0.190 0.000 1.214 30 D CA -0.317 53.459 54.000 -0.373 0.000 1.067 30 D CB 0.699 41.347 40.800 -0.254 0.000 1.117 30 D HN 0.677 nan 8.370 nan 0.000 0.578 31 E N -1.234 118.886 120.200 -0.134 0.000 2.265 31 E HA -0.099 4.251 4.350 0.000 0.000 0.196 31 E C 1.609 178.213 176.600 0.006 0.000 0.996 31 E CA 0.692 57.063 56.400 -0.048 0.000 0.832 31 E CB 0.003 29.690 29.700 -0.023 0.000 0.756 31 E HN 0.287 nan 8.360 nan 0.000 0.491 32 R N -0.767 119.744 120.500 0.018 0.000 2.310 32 R HA 0.068 4.408 4.340 0.000 0.000 0.202 32 R C 0.975 177.364 176.300 0.147 0.000 0.933 32 R CA 0.492 56.658 56.100 0.110 0.000 1.054 32 R CB 0.519 30.914 30.300 0.158 0.000 0.985 32 R HN 0.254 nan 8.270 nan 0.000 0.489 33 G N 0.057 108.879 108.800 0.036 0.000 2.179 33 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 33 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 33 G C 0.417 175.268 174.900 -0.081 0.000 0.977 33 G CA -0.055 45.084 45.100 0.064 0.000 0.641 33 G HN 0.528 nan 8.290 nan 0.000 0.533 34 G N -0.124 108.423 108.800 -0.421 0.000 2.483 34 G HA2 0.577 4.537 3.960 0.000 0.000 0.248 34 G HA3 0.577 4.537 3.960 0.000 0.000 0.248 34 G C 0.987 175.831 174.900 -0.092 0.000 1.248 34 G CA 0.145 44.813 45.100 -0.721 0.000 0.838 34 G HN 1.187 nan 8.290 nan 0.000 0.566 35 I N -0.746 119.789 120.570 -0.059 0.000 4.323 35 I HA 0.609 4.779 4.170 0.000 0.000 0.328 35 I C 0.859 176.926 176.117 -0.084 0.000 1.310 35 I CA 0.179 61.536 61.300 0.094 0.000 1.186 35 I CB 0.506 38.584 38.000 0.129 0.000 1.130 35 I HN 0.774 nan 8.210 nan 0.000 0.411 36 G N 1.230 109.942 108.800 -0.146 0.000 2.320 36 G HA2 0.211 4.171 3.960 0.000 0.000 0.296 36 G HA3 0.211 4.171 3.960 0.000 0.000 0.296 36 G C -1.150 173.672 174.900 -0.130 0.000 1.306 36 G CA 0.216 45.181 45.100 -0.224 0.000 0.836 36 G HN 0.104 nan 8.290 nan 0.000 0.517 37 D N -1.362 118.963 120.400 -0.126 0.000 2.349 37 D HA 0.336 4.976 4.640 0.000 0.000 0.214 37 D C 1.551 177.834 176.300 -0.028 0.000 1.063 37 D CA 1.088 55.050 54.000 -0.063 0.000 0.847 37 D CB 0.269 41.025 40.800 -0.073 0.000 0.933 37 D HN 2.016 nan 8.370 nan 0.000 0.513 38 G N 1.448 110.231 108.800 -0.028 0.000 2.179 38 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 38 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 38 G C 1.081 175.969 174.900 -0.019 0.000 0.990 38 G CA 0.206 45.303 45.100 -0.005 0.000 0.646 38 G HN 0.528 nan 8.290 nan 0.000 0.517 39 R N -0.750 119.725 120.500 -0.043 0.000 2.658 39 R HA 0.355 4.695 4.340 0.000 0.000 0.223 39 R C 0.725 176.980 176.300 -0.075 0.000 0.985 39 R CA 0.798 56.870 56.100 -0.046 0.000 1.290 39 R CB 0.085 30.366 30.300 -0.031 0.000 1.723 39 R HN 1.025 nan 8.270 nan 0.000 0.527 40 S N 0.752 116.388 115.700 -0.107 0.000 2.599 40 S HA 0.570 5.041 4.470 0.000 0.000 0.287 40 S C -0.570 173.888 174.600 -0.236 0.000 1.105 40 S CA -0.916 57.195 58.200 -0.149 0.000 0.899 40 S CB 2.345 65.467 63.200 -0.130 0.000 1.100 40 S HN 0.258 nan 8.310 nan 0.000 0.482 41 I N 2.505 122.892 120.570 -0.304 0.000 2.325 41 I HA 0.401 4.571 4.170 0.000 0.000 0.291 41 I C -1.755 173.998 176.117 -0.606 0.000 1.019 41 I CA -2.367 58.618 61.300 -0.526 0.000 1.302 41 I CB 1.699 39.400 38.000 -0.500 0.000 1.401 41 I HN 0.587 nan 8.210 nan 0.000 0.485 42 P HA -0.049 nan 4.420 nan 0.000 0.216 42 P C -1.003 176.120 177.300 -0.295 0.000 1.153 42 P CA 0.974 63.787 63.100 -0.479 0.000 0.848 42 P CB -0.078 31.387 31.700 -0.391 0.000 0.787 43 W N -0.241 121.017 121.300 -0.069 0.000 2.448 43 W HA 0.584 5.244 4.660 0.000 0.000 0.339 43 W C -0.295 176.177 176.519 -0.078 0.000 1.124 43 W CA -1.117 56.185 57.345 -0.071 0.000 1.262 43 W CB -0.361 29.049 29.460 -0.082 0.000 1.251 43 W HN -0.270 nan 8.180 nan 0.000 0.597 44 N N 1.334 120.142 118.700 0.180 0.000 2.626 44 N HA 0.404 5.144 4.740 0.000 0.000 0.242 44 N C -2.043 173.506 175.510 0.064 0.000 1.005 44 N CA -0.617 52.482 53.050 0.082 0.000 0.905 44 N CB 1.041 39.543 38.487 0.025 0.000 1.128 44 N HN 0.390 nan 8.380 nan 0.000 0.512 45 V N 6.304 126.250 119.914 0.053 0.000 2.327 45 V HA 0.341 4.461 4.120 0.000 0.000 0.272 45 V C -1.613 174.427 176.094 -0.091 0.000 1.019 45 V CA -1.330 60.925 62.300 -0.074 0.000 0.814 45 V CB 1.540 33.241 31.823 -0.204 0.000 1.040 45 V HN 0.538 nan 8.190 nan 0.000 0.440 46 P HA -0.122 nan 4.420 nan 0.000 0.219 46 P C 1.229 178.511 177.300 -0.030 0.000 1.146 46 P CA 1.095 64.169 63.100 -0.043 0.000 0.808 46 P CB 0.501 32.184 31.700 -0.028 0.000 0.779 47 E N -0.904 119.248 120.200 -0.080 0.000 2.208 47 E HA -0.161 4.190 4.350 0.000 0.000 0.193 47 E C 1.674 178.333 176.600 0.098 0.000 0.988 47 E CA 1.030 57.428 56.400 -0.004 0.000 0.828 47 E CB -0.724 28.946 29.700 -0.050 0.000 0.763 47 E HN 0.336 nan 8.360 nan 0.000 0.478 48 D N -0.505 119.881 120.400 -0.023 0.000 2.123 48 D HA -0.133 4.507 4.640 0.000 0.000 0.200 48 D C 1.683 178.114 176.300 0.217 0.000 0.976 48 D CA 0.974 55.071 54.000 0.162 0.000 0.831 48 D CB 0.134 40.951 40.800 0.029 0.000 0.974 48 D HN -0.047 nan 8.370 nan 0.000 0.469 49 M N 0.530 120.191 119.600 0.101 0.000 2.108 49 M HA -0.133 4.347 4.480 0.000 0.000 0.261 49 M C 2.233 178.610 176.300 0.129 0.000 1.066 49 M CA 1.393 56.747 55.300 0.090 0.000 1.107 49 M CB -1.086 31.512 32.600 -0.003 0.000 1.356 49 M HN 0.127 nan 8.290 nan 0.000 0.406 50 K N -0.225 120.231 120.400 0.093 0.000 2.057 50 K HA -0.184 4.136 4.320 0.000 0.000 0.206 50 K C 1.989 178.613 176.600 0.041 0.000 1.050 50 K CA 1.261 57.581 56.287 0.054 0.000 0.935 50 K CB -0.382 32.150 32.500 0.052 0.000 0.715 50 K HN 0.132 nan 8.250 nan 0.000 0.439 51 F N 0.773 120.689 119.950 -0.055 0.000 2.102 51 F HA -0.180 4.347 4.527 0.000 0.000 0.298 51 F C 1.863 177.571 175.800 -0.153 0.000 1.105 51 F CA 1.662 59.548 58.000 -0.190 0.000 1.239 51 F CB -0.527 38.260 39.000 -0.355 0.000 0.991 51 F HN 0.133 nan 8.300 nan 0.000 0.474 52 F N 1.213 121.123 119.950 -0.068 0.000 2.126 52 F HA -0.178 4.349 4.527 0.000 0.000 0.299 52 F C 2.692 178.316 175.800 -0.293 0.000 1.096 52 F CA 2.141 60.038 58.000 -0.172 0.000 1.255 52 F CB -0.640 38.348 39.000 -0.021 0.000 0.997 52 F HN -0.096 nan 8.300 nan 0.000 0.479 53 R N 0.192 120.577 120.500 -0.191 0.000 2.096 53 R HA -0.158 4.182 4.340 0.000 0.000 0.235 53 R C 1.798 177.850 176.300 -0.413 0.000 1.127 53 R CA 1.991 57.916 56.100 -0.293 0.000 0.968 53 R CB -0.499 29.747 30.300 -0.090 0.000 0.861 53 R HN 0.296 nan 8.270 nan 0.000 0.440 54 D N -0.187 119.965 120.400 -0.413 0.000 2.091 54 D HA -0.140 4.500 4.640 0.000 0.000 0.199 54 D C 1.776 177.728 176.300 -0.579 0.000 0.980 54 D CA 0.984 54.729 54.000 -0.425 0.000 0.831 54 D CB -0.411 40.165 40.800 -0.373 0.000 0.987 54 D HN 0.056 nan 8.370 nan 0.000 0.460 55 V N 1.023 120.411 119.914 -0.877 0.000 2.490 55 V HA -0.191 3.929 4.120 0.000 0.000 0.250 55 V C 2.189 177.686 176.094 -0.996 0.000 1.061 55 V CA 2.619 64.315 62.300 -1.005 0.000 1.064 55 V CB -0.539 30.427 31.823 -1.428 0.000 0.670 55 V HN 0.405 nan 8.190 nan 0.000 0.461 56 T N -5.075 108.866 114.554 -1.022 0.000 3.057 56 T HA -0.004 4.346 4.350 0.000 0.000 0.254 56 T C 1.538 175.980 174.700 -0.429 0.000 1.094 56 T CA 1.113 62.626 62.100 -0.979 0.000 1.088 56 T CB 0.096 68.326 68.868 -1.064 0.000 0.934 56 T HN 0.468 nan 8.240 nan 0.000 0.497 57 T N 1.098 115.432 114.554 -0.367 0.000 3.021 57 T HA 0.224 4.574 4.350 0.000 0.000 0.245 57 T C 0.698 175.315 174.700 -0.138 0.000 1.028 57 T CA 0.082 62.062 62.100 -0.201 0.000 1.139 57 T CB 0.065 68.822 68.868 -0.184 0.000 0.884 57 T HN 0.345 nan 8.240 nan 0.000 0.457 58 K N 1.594 121.891 120.400 -0.173 0.000 2.436 58 K HA 0.315 4.635 4.320 0.000 0.000 0.275 58 K C -0.612 175.947 176.600 -0.070 0.000 0.999 58 K CA 0.110 56.325 56.287 -0.120 0.000 0.980 58 K CB 0.413 32.824 32.500 -0.148 0.000 0.919 58 K HN 0.187 nan 8.250 nan 0.000 0.484 59 L N 2.104 123.301 121.223 -0.043 0.000 2.332 59 L HA 0.364 4.704 4.340 0.000 0.000 0.269 59 L C 1.625 178.485 176.870 -0.018 0.000 1.016 59 L CA -0.781 54.049 54.840 -0.017 0.000 0.809 59 L CB 1.118 43.172 42.059 -0.008 0.000 1.280 59 L HN 0.547 nan 8.230 nan 0.000 0.447 60 R N 0.962 121.458 120.500 -0.007 0.000 2.094 60 R HA -0.077 4.263 4.340 0.000 0.000 0.239 60 R C 0.826 177.121 176.300 -0.009 0.000 1.137 60 R CA 1.393 57.486 56.100 -0.011 0.000 0.943 60 R CB -0.438 29.859 30.300 -0.006 0.000 0.850 60 R HN 0.851 nan 8.270 nan 0.000 0.433 61 G N 0.422 109.222 108.800 -0.000 0.000 2.544 61 G HA2 0.022 3.982 3.960 0.000 0.000 0.242 61 G HA3 0.022 3.982 3.960 0.000 0.000 0.242 61 G C -0.928 173.970 174.900 -0.004 0.000 1.247 61 G CA -0.464 44.639 45.100 0.004 0.000 0.840 61 G HN 0.162 nan 8.290 nan 0.000 0.578 62 K N 1.182 121.581 120.400 -0.002 0.000 2.322 62 K HA 0.032 4.352 4.320 0.000 0.000 0.283 62 K C 0.410 177.006 176.600 -0.006 0.000 1.042 62 K CA -0.274 56.009 56.287 -0.006 0.000 0.958 62 K CB 0.110 32.609 32.500 -0.003 0.000 0.984 62 K HN 0.677 nan 8.250 nan 0.000 0.473 63 N N 0.851 119.544 118.700 -0.012 0.000 2.714 63 N HA -0.175 4.565 4.740 0.000 0.000 0.250 63 N C -0.801 174.704 175.510 -0.009 0.000 1.117 63 N CA 0.603 53.646 53.050 -0.012 0.000 0.719 63 N CB -1.106 37.376 38.487 -0.008 0.000 1.081 63 N HN 0.196 nan 8.380 nan 0.000 0.557 64 V N 1.664 121.573 119.914 -0.009 0.000 2.405 64 V HA 0.071 4.191 4.120 0.000 0.000 0.264 64 V C 0.940 177.029 176.094 -0.009 0.000 1.048 64 V CA -0.296 62.001 62.300 -0.005 0.000 0.966 64 V CB 1.216 33.039 31.823 -0.001 0.000 1.015 64 V HN -0.019 nan 8.190 nan 0.000 0.477 65 K N 6.066 126.462 120.400 -0.007 0.000 2.412 65 K HA 0.229 4.549 4.320 0.000 0.000 0.284 65 K C -2.322 174.275 176.600 -0.006 0.000 1.046 65 K CA -1.473 54.809 56.287 -0.008 0.000 0.999 65 K CB 0.447 32.944 32.500 -0.005 0.000 0.941 65 K HN 0.397 nan 8.250 nan 0.000 0.474 66 P HA 0.014 nan 4.420 nan 0.000 0.267 66 P C -0.566 176.734 177.300 0.000 0.000 1.205 66 P CA 0.113 63.209 63.100 -0.006 0.000 0.765 66 P CB 0.646 32.337 31.700 -0.015 0.000 0.828 67 S N 2.080 117.785 115.700 0.008 0.000 2.547 67 S HA 0.477 4.947 4.470 0.000 0.000 0.270 67 S C -2.441 172.170 174.600 0.019 0.000 1.150 67 S CA -1.473 56.734 58.200 0.012 0.000 0.850 67 S CB 1.475 64.681 63.200 0.011 0.000 1.118 67 S HN 0.021 nan 8.310 nan 0.000 0.461 68 P HA -0.273 nan 4.420 nan 0.000 0.222 68 P C 1.636 178.947 177.300 0.018 0.000 1.155 68 P CA 2.882 65.997 63.100 0.026 0.000 0.890 68 P CB -0.285 31.428 31.700 0.022 0.000 0.790 69 A N -1.039 121.789 122.820 0.013 0.000 1.851 69 A HA -0.165 4.155 4.320 0.000 0.000 0.216 69 A C 1.384 178.978 177.584 0.016 0.000 1.195 69 A CA 1.464 53.507 52.037 0.010 0.000 0.622 69 A CB -0.682 18.323 19.000 0.010 0.000 0.831 69 A HN 0.234 nan 8.150 nan 0.000 0.444 70 K N -0.322 120.089 120.400 0.020 0.000 2.613 70 K HA 0.439 4.759 4.320 0.000 0.000 0.248 70 K C -0.851 175.763 176.600 0.023 0.000 0.959 70 K CA -0.636 55.665 56.287 0.023 0.000 0.855 70 K CB 0.882 33.394 32.500 0.020 0.000 1.143 70 K HN 0.658 nan 8.250 nan 0.000 0.437 71 R N 1.348 121.867 120.500 0.032 0.000 2.766 71 R HA 0.461 4.801 4.340 0.000 0.000 0.270 71 R C -1.056 175.269 176.300 0.042 0.000 1.035 71 R CA -1.125 54.993 56.100 0.031 0.000 0.911 71 R CB 0.570 30.889 30.300 0.032 0.000 1.243 71 R HN 0.285 nan 8.270 nan 0.000 0.460 72 N N -0.557 118.171 118.700 0.046 0.000 2.476 72 N HA 0.578 5.318 4.740 0.000 0.000 0.275 72 N C -1.060 174.497 175.510 0.078 0.000 1.190 72 N CA -0.280 52.815 53.050 0.075 0.000 0.977 72 N CB 1.752 40.327 38.487 0.147 0.000 1.200 72 N HN 0.689 nan 8.380 nan 0.000 0.515 73 A N -0.000 122.871 122.820 0.085 0.000 2.365 73 A HA 0.609 4.929 4.320 0.000 0.000 0.318 73 A C -0.572 177.085 177.584 0.123 0.000 1.091 73 A CA -0.715 51.366 52.037 0.072 0.000 0.763 73 A CB 0.850 19.861 19.000 0.018 0.000 1.248 73 A HN 0.408 nan 8.150 nan 0.000 0.442 74 V N 0.570 120.550 119.914 0.111 0.000 2.448 74 V HA 0.783 4.903 4.120 0.000 0.000 0.295 74 V C -0.494 175.657 176.094 0.095 0.000 1.025 74 V CA -0.701 61.687 62.300 0.146 0.000 0.859 74 V CB 0.959 32.872 31.823 0.150 0.000 0.988 74 V HN 0.594 nan 8.190 nan 0.000 0.431 75 V N 7.190 127.152 119.914 0.080 0.000 2.398 75 V HA 0.686 4.807 4.120 0.000 0.000 0.286 75 V C 0.182 176.286 176.094 0.016 0.000 1.026 75 V CA -0.318 61.986 62.300 0.006 0.000 0.868 75 V CB 1.371 33.155 31.823 -0.065 0.000 0.982 75 V HN 1.104 nan 8.190 nan 0.000 0.443 76 M N 3.294 122.894 119.600 0.001 0.000 2.531 76 M HA 0.836 5.316 4.480 0.000 0.000 0.286 76 M C -0.010 176.273 176.300 -0.029 0.000 1.232 76 M CA -0.547 54.754 55.300 0.001 0.000 0.877 76 M CB 2.178 34.833 32.600 0.091 0.000 1.726 76 M HN 0.595 nan 8.290 nan 0.000 0.463 77 G N 1.089 109.860 108.800 -0.048 0.000 2.539 77 G HA2 0.255 4.215 3.960 0.000 0.000 0.258 77 G HA3 0.255 4.215 3.960 0.000 0.000 0.258 77 G C 0.340 175.248 174.900 0.014 0.000 1.202 77 G CA -0.564 44.513 45.100 -0.039 0.000 0.851 77 G HN 1.002 nan 8.290 nan 0.000 0.556 78 R N 0.492 120.994 120.500 0.004 0.000 2.091 78 R HA -0.116 4.224 4.340 0.000 0.000 0.238 78 R C 2.251 178.620 176.300 0.116 0.000 1.136 78 R CA 1.739 57.865 56.100 0.043 0.000 0.959 78 R CB -0.192 30.111 30.300 0.006 0.000 0.856 78 R HN 0.614 nan 8.270 nan 0.000 0.437 79 K N -0.905 119.533 120.400 0.062 0.000 2.148 79 K HA -0.053 4.267 4.320 0.000 0.000 0.204 79 K C 1.966 178.596 176.600 0.050 0.000 1.050 79 K CA 1.719 58.037 56.287 0.052 0.000 0.942 79 K CB -0.014 32.498 32.500 0.019 0.000 0.724 79 K HN 0.209 nan 8.250 nan 0.000 0.446 80 T N 0.907 115.491 114.554 0.050 0.000 2.777 80 T HA -0.173 4.177 4.350 0.000 0.000 0.266 80 T C 1.241 175.993 174.700 0.087 0.000 1.040 80 T CA 0.862 62.980 62.100 0.031 0.000 1.141 80 T CB -0.243 68.629 68.868 0.006 0.000 0.868 80 T HN 0.463 nan 8.240 nan 0.000 0.444 81 W N 2.687 123.968 121.300 -0.033 0.000 2.338 81 W HA -0.164 4.496 4.660 0.000 0.000 0.304 81 W C 1.248 177.759 176.519 -0.013 0.000 1.212 81 W CA 1.333 58.670 57.345 -0.013 0.000 1.264 81 W CB -0.339 29.117 29.460 -0.005 0.000 1.142 81 W HN 0.259 nan 8.180 nan 0.000 0.512 82 D N 0.140 120.619 120.400 0.131 0.000 2.218 82 D HA -0.173 4.467 4.640 0.000 0.000 0.204 82 D C 2.363 178.621 176.300 -0.069 0.000 0.976 82 D CA 2.056 56.067 54.000 0.018 0.000 0.853 82 D CB -0.396 40.449 40.800 0.074 0.000 0.939 82 D HN 0.258 nan 8.370 nan 0.000 0.481 83 S N 0.032 115.694 115.700 -0.062 0.000 2.489 83 S HA -0.030 4.440 4.470 0.000 0.000 0.228 83 S C 1.104 175.635 174.600 -0.114 0.000 0.995 83 S CA -0.054 58.094 58.200 -0.086 0.000 0.934 83 S CB -0.202 62.947 63.200 -0.085 0.000 0.771 83 S HN 0.118 nan 8.310 nan 0.000 0.522 84 I N 3.203 123.678 120.570 -0.158 0.000 2.352 84 I HA 0.309 4.479 4.170 0.000 0.000 0.290 84 I C -2.484 173.514 176.117 -0.198 0.000 1.036 84 I CA -2.624 58.577 61.300 -0.165 0.000 1.336 84 I CB 0.777 38.647 38.000 -0.216 0.000 1.407 84 I HN -0.034 nan 8.210 nan 0.000 0.497 85 P HA -0.030 nan 4.420 nan 0.000 0.261 85 P C -1.811 175.323 177.300 -0.276 0.000 1.173 85 P CA -0.783 62.210 63.100 -0.179 0.000 0.760 85 P CB -0.025 31.577 31.700 -0.162 0.000 0.783 86 P HA -0.207 nan 4.420 nan 0.000 0.218 86 P C 1.314 178.452 177.300 -0.269 0.000 1.146 86 P CA 1.591 64.531 63.100 -0.266 0.000 0.813 86 P CB 0.140 31.733 31.700 -0.178 0.000 0.778 87 K N -0.505 119.656 120.400 -0.398 0.000 2.097 87 K HA -0.104 4.216 4.320 0.000 0.000 0.206 87 K C 1.162 177.523 176.600 -0.399 0.000 1.049 87 K CA 1.244 57.238 56.287 -0.488 0.000 0.933 87 K CB -0.282 31.748 32.500 -0.784 0.000 0.717 87 K HN 0.021 nan 8.250 nan 0.000 0.442 88 F N 1.336 121.221 119.950 -0.109 0.000 2.693 88 F HA 0.188 4.716 4.527 0.000 0.000 0.303 88 F C 0.399 176.122 175.800 -0.129 0.000 1.097 88 F CA -0.344 57.596 58.000 -0.099 0.000 1.330 88 F CB 0.128 39.073 39.000 -0.092 0.000 1.067 88 F HN -0.040 nan 8.300 nan 0.000 0.565 89 R N 1.059 121.514 120.500 -0.076 0.000 2.711 89 R HA 0.578 4.918 4.340 0.000 0.000 0.284 89 R C -3.052 173.231 176.300 -0.028 0.000 0.968 89 R CA -1.784 54.212 56.100 -0.173 0.000 0.924 89 R CB 0.948 30.847 30.300 -0.668 0.000 1.162 89 R HN -0.181 nan 8.270 nan 0.000 0.465 90 P HA 0.104 nan 4.420 nan 0.000 0.274 90 P C -0.306 177.039 177.300 0.076 0.000 1.237 90 P CA -0.497 62.703 63.100 0.165 0.000 0.793 90 P CB 0.750 32.591 31.700 0.235 0.000 0.977 91 L N 3.352 124.640 121.223 0.108 0.000 2.562 91 L HA 0.126 4.466 4.340 0.000 0.000 0.271 91 L C -1.582 175.307 176.870 0.033 0.000 1.167 91 L CA -1.581 53.305 54.840 0.077 0.000 0.917 91 L CB -0.598 41.532 42.059 0.118 0.000 1.187 91 L HN 0.250 nan 8.230 nan 0.000 0.482 92 P HA 0.030 nan 4.420 nan 0.000 0.268 92 P C 0.812 178.093 177.300 -0.031 0.000 1.205 92 P CA 0.447 63.531 63.100 -0.026 0.000 0.771 92 P CB 1.136 32.824 31.700 -0.021 0.000 0.858 93 G N 2.124 110.904 108.800 -0.033 0.000 2.159 93 G HA2 -0.237 3.723 3.960 0.000 0.000 0.256 93 G HA3 -0.237 3.723 3.960 0.000 0.000 0.256 93 G C 0.101 174.989 174.900 -0.020 0.000 0.977 93 G CA -0.109 44.973 45.100 -0.031 0.000 0.652 93 G HN 0.661 nan 8.290 nan 0.000 0.531 94 R N -0.972 119.526 120.500 -0.005 0.000 2.740 94 R HA 0.636 4.976 4.340 0.000 0.000 0.273 94 R C -0.480 175.847 176.300 0.045 0.000 0.998 94 R CA -0.990 55.122 56.100 0.019 0.000 0.900 94 R CB 1.523 31.829 30.300 0.010 0.000 1.223 94 R HN 0.108 nan 8.270 nan 0.000 0.466 95 L N 2.742 124.001 121.223 0.060 0.000 2.315 95 L HA 0.299 4.639 4.340 0.000 0.000 0.283 95 L C -0.789 176.120 176.870 0.065 0.000 1.089 95 L CA 0.021 54.903 54.840 0.069 0.000 0.833 95 L CB 0.519 42.628 42.059 0.084 0.000 1.170 95 L HN 0.680 nan 8.230 nan 0.000 0.442 96 N N 4.990 123.739 118.700 0.082 0.000 2.415 96 N HA 0.159 4.899 4.740 0.000 0.000 0.246 96 N C -0.761 174.745 175.510 -0.008 0.000 1.078 96 N CA -0.339 52.770 53.050 0.098 0.000 0.942 96 N CB 1.696 40.323 38.487 0.234 0.000 1.140 96 N HN 0.352 nan 8.380 nan 0.000 0.501 97 V N 3.476 123.372 119.914 -0.031 0.000 2.364 97 V HA 0.243 4.364 4.120 0.000 0.000 0.272 97 V C 0.311 176.334 176.094 -0.117 0.000 1.036 97 V CA -0.615 61.622 62.300 -0.104 0.000 0.880 97 V CB 1.367 33.115 31.823 -0.125 0.000 0.991 97 V HN 0.255 nan 8.190 nan 0.000 0.460 98 V N 6.658 126.454 119.914 -0.198 0.000 2.417 98 V HA 0.449 4.569 4.120 0.000 0.000 0.291 98 V C -0.108 175.878 176.094 -0.181 0.000 1.024 98 V CA -0.614 61.550 62.300 -0.227 0.000 0.861 98 V CB 1.733 33.266 31.823 -0.482 0.000 0.985 98 V HN 0.651 nan 8.190 nan 0.000 0.436 99 L N 4.271 125.417 121.223 -0.129 0.000 2.260 99 L HA 0.703 5.043 4.340 0.000 0.000 0.289 99 L C 0.248 177.062 176.870 -0.094 0.000 1.057 99 L CA 0.378 55.154 54.840 -0.106 0.000 0.811 99 L CB 1.238 43.244 42.059 -0.088 0.000 1.184 99 L HN 0.746 nan 8.230 nan 0.000 0.429 100 S N 0.596 116.240 115.700 -0.094 0.000 2.542 100 S HA 0.298 4.768 4.470 0.000 0.000 0.276 100 S C 0.217 174.773 174.600 -0.074 0.000 1.148 100 S CA -0.190 57.962 58.200 -0.080 0.000 0.886 100 S CB 1.732 64.876 63.200 -0.093 0.000 1.109 100 S HN 0.629 nan 8.310 nan 0.000 0.458 101 S N 1.401 117.065 115.700 -0.060 0.000 2.540 101 S HA 0.137 4.607 4.470 0.000 0.000 0.218 101 S C 1.135 175.695 174.600 -0.066 0.000 0.977 101 S CA 0.730 58.895 58.200 -0.057 0.000 0.918 101 S CB -0.111 63.063 63.200 -0.043 0.000 0.806 101 S HN 0.962 nan 8.310 nan 0.000 0.496 102 T N -1.271 113.238 114.554 -0.075 0.000 2.959 102 T HA 0.434 4.784 4.350 0.000 0.000 0.254 102 T C 0.094 174.706 174.700 -0.147 0.000 1.003 102 T CA -0.295 61.748 62.100 -0.095 0.000 0.950 102 T CB 0.036 68.864 68.868 -0.068 0.000 1.090 102 T HN 0.172 nan 8.240 nan 0.000 0.503 103 L N 3.969 125.117 121.223 -0.124 0.000 2.325 103 L HA 0.537 4.877 4.340 0.000 0.000 0.281 103 L C 0.515 177.318 176.870 -0.112 0.000 1.004 103 L CA -0.359 54.402 54.840 -0.132 0.000 0.823 103 L CB 1.044 43.067 42.059 -0.060 0.000 1.236 103 L HN 0.400 nan 8.230 nan 0.000 0.415 104 T N -1.030 113.466 114.554 -0.095 0.000 2.847 104 T HA 0.311 4.662 4.350 0.000 0.000 0.279 104 T C 1.407 176.100 174.700 -0.012 0.000 0.984 104 T CA -0.340 61.733 62.100 -0.045 0.000 0.988 104 T CB 0.854 69.708 68.868 -0.024 0.000 1.040 104 T HN 0.569 nan 8.240 nan 0.000 0.528 105 T N 0.803 115.341 114.554 -0.025 0.000 2.555 105 T HA -0.211 4.139 4.350 0.000 0.000 0.264 105 T C 1.987 176.690 174.700 0.004 0.000 1.083 105 T CA 1.925 64.006 62.100 -0.031 0.000 1.179 105 T CB -0.638 68.219 68.868 -0.017 0.000 0.863 105 T HN 0.748 nan 8.240 nan 0.000 0.412 106 Q N 0.450 120.267 119.800 0.029 0.000 2.197 106 Q HA -0.195 4.145 4.340 0.000 0.000 0.207 106 Q C 1.986 178.011 176.000 0.043 0.000 0.984 106 Q CA 1.677 57.499 55.803 0.032 0.000 0.869 106 Q CB -0.590 28.168 28.738 0.033 0.000 0.906 106 Q HN 0.688 nan 8.270 nan 0.000 0.426 107 H N -0.660 118.397 119.070 -0.022 0.000 2.423 107 H HA -0.039 4.518 4.556 0.000 0.000 0.297 107 H C 1.696 177.026 175.328 0.004 0.000 1.075 107 H CA 1.512 57.553 56.048 -0.012 0.000 1.342 107 H CB 0.231 29.980 29.762 -0.021 0.000 1.395 107 H HN 0.311 nan 8.280 nan 0.000 0.530 108 L N 0.158 121.425 121.223 0.074 0.000 2.156 108 L HA -0.161 4.179 4.340 0.000 0.000 0.208 108 L C 2.274 179.221 176.870 0.129 0.000 1.095 108 L CA 0.134 55.009 54.840 0.058 0.000 0.770 108 L CB -0.191 41.774 42.059 -0.157 0.000 0.914 108 L HN 0.230 nan 8.230 nan 0.000 0.439 109 L N -0.385 120.880 121.223 0.069 0.000 2.265 109 L HA -0.093 4.247 4.340 0.000 0.000 0.215 109 L C 0.259 177.149 176.870 0.033 0.000 1.117 109 L CA 1.222 56.102 54.840 0.065 0.000 0.782 109 L CB -1.116 40.954 42.059 0.018 0.000 0.914 109 L HN 0.257 nan 8.230 nan 0.000 0.441 110 D N 0.809 121.204 120.400 -0.009 0.000 2.317 110 D HA 0.446 5.086 4.640 0.000 0.000 0.252 110 D C 0.968 177.281 176.300 0.021 0.000 1.174 110 D CA 0.414 54.393 54.000 -0.036 0.000 0.866 110 D CB 1.142 41.858 40.800 -0.141 0.000 1.127 110 D HN 0.209 nan 8.370 nan 0.000 0.467 111 G N 0.247 109.061 108.800 0.024 0.000 2.867 111 G HA2 0.361 4.321 3.960 0.000 0.000 0.182 111 G HA3 0.361 4.321 3.960 0.000 0.000 0.182 111 G C 0.521 175.445 174.900 0.040 0.000 1.029 111 G CA -0.236 44.895 45.100 0.051 0.000 1.093 111 G HN 1.341 nan 8.290 nan 0.000 0.585 112 L N -1.698 119.528 121.223 0.005 0.000 1.837 112 L HA 0.121 4.461 4.340 0.000 0.000 0.501 112 L C -0.834 176.029 176.870 -0.011 0.000 0.727 112 L CA 1.231 56.060 54.840 -0.018 0.000 3.100 112 L CB -2.565 39.473 42.059 -0.036 0.000 0.779 112 L HN 1.431 nan 8.230 nan 0.000 0.736 113 P HA 0.403 nan 4.420 nan 0.000 0.238 113 P C -0.513 176.779 177.300 -0.012 0.000 1.090 113 P CA 2.004 65.107 63.100 0.005 0.000 0.944 113 P CB -0.474 31.227 31.700 0.001 0.000 0.881 122 A N 0.230 123.242 122.820 0.321 0.000 3.204 122 A HA 0.234 4.554 4.320 0.000 0.000 0.197 122 A C -0.271 177.458 177.584 0.242 0.000 1.915 122 A CA 0.240 52.392 52.037 0.191 0.000 0.878 122 A CB -0.192 18.882 19.000 0.123 0.000 1.868 122 A HN 0.583 nan 8.150 nan 0.000 0.685 123 D N 0.062 120.557 120.400 0.157 0.000 2.485 123 D HA 0.469 5.109 4.640 0.000 0.000 0.229 123 D C -0.351 176.033 176.300 0.140 0.000 1.101 123 D CA 0.061 54.148 54.000 0.145 0.000 0.906 123 D CB 0.790 41.646 40.800 0.093 0.000 1.019 123 D HN 0.209 nan 8.370 nan 0.000 0.516 124 S N 2.197 117.996 115.700 0.164 0.000 2.578 124 S HA 0.305 4.775 4.470 0.000 0.000 0.231 124 S C 0.572 175.242 174.600 0.116 0.000 0.994 124 S CA -0.227 58.037 58.200 0.107 0.000 0.956 124 S CB 0.587 63.799 63.200 0.020 0.000 0.870 124 S HN 0.476 nan 8.310 nan 0.000 0.494 125 I N 1.250 121.889 120.570 0.116 0.000 2.534 125 I HA 0.489 4.659 4.170 0.000 0.000 0.288 125 I C -1.165 174.955 176.117 0.003 0.000 1.077 125 I CA -0.707 60.621 61.300 0.045 0.000 1.051 125 I CB 2.280 40.312 38.000 0.054 0.000 1.234 125 I HN -0.205 nan 8.210 nan 0.000 0.425 126 V N 4.596 124.478 119.914 -0.054 0.000 2.686 126 V HA 0.696 4.816 4.120 0.000 0.000 0.306 126 V C -0.054 175.959 176.094 -0.135 0.000 1.065 126 V CA -0.533 61.730 62.300 -0.061 0.000 0.894 126 V CB 2.027 33.839 31.823 -0.019 0.000 1.004 126 V HN 0.832 nan 8.190 nan 0.000 0.424 127 A N 4.309 127.052 122.820 -0.129 0.000 2.304 127 A HA 0.864 5.185 4.320 0.000 0.000 0.301 127 A C -0.730 176.785 177.584 -0.115 0.000 1.132 127 A CA -0.461 51.484 52.037 -0.153 0.000 0.819 127 A CB 1.300 20.212 19.000 -0.147 0.000 1.094 127 A HN 0.755 nan 8.150 nan 0.000 0.492 128 V N 2.624 122.465 119.914 -0.120 0.000 2.483 128 V HA 0.223 4.343 4.120 0.000 0.000 0.297 128 V C -0.226 175.816 176.094 -0.086 0.000 1.027 128 V CA -0.846 61.395 62.300 -0.099 0.000 0.855 128 V CB 1.643 33.400 31.823 -0.111 0.000 0.995 128 V HN 0.903 nan 8.190 nan 0.000 0.424 129 N N 4.011 122.670 118.700 -0.069 0.000 2.508 129 N HA 0.557 5.297 4.740 0.000 0.000 0.253 129 N C 0.109 175.588 175.510 -0.052 0.000 1.145 129 N CA 1.232 54.247 53.050 -0.059 0.000 0.973 129 N CB 0.441 38.898 38.487 -0.050 0.000 1.305 129 N HN 1.074 nan 8.380 nan 0.000 0.506 130 G N 0.008 108.775 108.800 -0.055 0.000 2.359 130 G HA2 0.349 4.309 3.960 0.000 0.000 0.293 130 G HA3 0.349 4.309 3.960 0.000 0.000 0.293 130 G C -0.325 174.541 174.900 -0.056 0.000 1.300 130 G CA -0.405 44.666 45.100 -0.049 0.000 0.888 130 G HN 0.589 nan 8.290 nan 0.000 0.541 131 G N -1.426 107.343 108.800 -0.050 0.000 2.531 131 G HA2 0.589 4.549 3.960 0.000 0.000 0.281 131 G HA3 0.589 4.549 3.960 0.000 0.000 0.281 131 G C 1.208 176.059 174.900 -0.082 0.000 1.382 131 G CA 0.256 45.322 45.100 -0.056 0.000 1.045 131 G HN 1.358 nan 8.290 nan 0.000 0.533 132 L N -0.546 120.619 121.223 -0.096 0.000 2.127 132 L HA -0.030 4.310 4.340 0.000 0.000 0.211 132 L C 2.461 179.233 176.870 -0.163 0.000 1.089 132 L CA 2.338 57.084 54.840 -0.157 0.000 0.757 132 L CB -0.481 41.464 42.059 -0.191 0.000 0.899 132 L HN 0.806 nan 8.230 nan 0.000 0.434 133 E N -0.996 119.143 120.200 -0.101 0.000 2.051 133 E HA -0.292 4.058 4.350 0.000 0.000 0.192 133 E C 2.116 178.671 176.600 -0.075 0.000 0.991 133 E CA 1.426 57.782 56.400 -0.074 0.000 0.799 133 E CB -0.006 29.677 29.700 -0.027 0.000 0.748 133 E HN 0.585 nan 8.360 nan 0.000 0.449 134 Q N 0.151 119.910 119.800 -0.068 0.000 2.135 134 Q HA -0.147 4.194 4.340 0.000 0.000 0.204 134 Q C 1.915 177.861 176.000 -0.091 0.000 0.981 134 Q CA 1.799 57.563 55.803 -0.065 0.000 0.856 134 Q CB -0.300 28.404 28.738 -0.057 0.000 0.902 134 Q HN 0.355 nan 8.270 nan 0.000 0.425 135 A N 0.191 122.939 122.820 -0.120 0.000 1.877 135 A HA -0.152 4.168 4.320 0.000 0.000 0.216 135 A C 2.011 179.495 177.584 -0.167 0.000 1.186 135 A CA 1.269 53.212 52.037 -0.155 0.000 0.620 135 A CB -0.716 18.183 19.000 -0.169 0.000 0.822 135 A HN 0.356 nan 8.150 nan 0.000 0.443 136 L N -0.891 120.233 121.223 -0.165 0.000 2.201 136 L HA -0.202 4.138 4.340 0.000 0.000 0.212 136 L C 2.823 179.639 176.870 -0.089 0.000 1.105 136 L CA 1.516 56.270 54.840 -0.143 0.000 0.775 136 L CB -0.461 41.503 42.059 -0.158 0.000 0.913 136 L HN 0.582 nan 8.230 nan 0.000 0.440 137 Q N 0.418 120.174 119.800 -0.073 0.000 2.050 137 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 137 Q C 2.327 178.309 176.000 -0.031 0.000 0.980 137 Q CA 1.700 57.480 55.803 -0.040 0.000 0.840 137 Q CB -0.089 28.631 28.738 -0.031 0.000 0.898 137 Q HN 0.416 nan 8.270 nan 0.000 0.424 138 L N 0.506 121.694 121.223 -0.058 0.000 2.017 138 L HA -0.162 4.178 4.340 0.000 0.000 0.208 138 L C 2.006 178.846 176.870 -0.050 0.000 1.073 138 L CA 1.554 56.364 54.840 -0.050 0.000 0.745 138 L CB -0.292 41.696 42.059 -0.119 0.000 0.894 138 L HN 0.284 nan 8.230 nan 0.000 0.432 139 L N -0.412 120.718 121.223 -0.156 0.000 2.456 139 L HA -0.106 4.234 4.340 0.000 0.000 0.224 139 L C 2.463 179.352 176.870 0.032 0.000 1.148 139 L CA 0.721 55.486 54.840 -0.126 0.000 0.825 139 L CB -0.738 41.223 42.059 -0.163 0.000 0.937 139 L HN 0.393 nan 8.230 nan 0.000 0.450 140 A N -0.559 122.273 122.820 0.019 0.000 2.067 140 A HA -0.018 4.302 4.320 0.000 0.000 0.217 140 A C 1.519 179.144 177.584 0.069 0.000 1.156 140 A CA 0.616 52.671 52.037 0.028 0.000 0.683 140 A CB -0.321 18.680 19.000 0.002 0.000 0.808 140 A HN 0.425 nan 8.150 nan 0.000 0.455 141 S N 0.118 115.884 115.700 0.110 0.000 2.573 141 S HA 0.190 4.660 4.470 0.000 0.000 0.277 141 S C -1.097 173.562 174.600 0.098 0.000 1.346 141 S CA -0.445 57.822 58.200 0.111 0.000 1.034 141 S CB 0.593 63.875 63.200 0.137 0.000 0.879 141 S HN 0.183 nan 8.310 nan 0.000 0.528 142 P HA -0.213 nan 4.420 nan 0.000 0.216 142 P C 1.082 178.361 177.300 -0.035 0.000 1.154 142 P CA 1.623 64.734 63.100 0.019 0.000 0.865 142 P CB -0.340 31.367 31.700 0.012 0.000 0.789 143 N N -1.654 116.980 118.700 -0.110 0.000 2.334 143 N HA -0.186 4.554 4.740 0.000 0.000 0.187 143 N C 1.055 176.259 175.510 -0.509 0.000 1.016 143 N CA 1.104 53.951 53.050 -0.337 0.000 0.879 143 N CB -0.177 38.014 38.487 -0.493 0.000 0.965 143 N HN 0.339 nan 8.380 nan 0.000 0.438 144 Y N -1.027 119.274 120.300 0.002 0.000 2.423 144 Y HA 0.230 4.780 4.550 0.000 0.000 0.257 144 Y C 0.297 176.196 175.900 -0.002 0.000 1.087 144 Y CA -0.027 58.073 58.100 -0.001 0.000 1.258 144 Y CB 0.765 39.221 38.460 -0.006 0.000 1.237 144 Y HN -0.242 nan 8.280 nan 0.000 0.517 145 T N 4.104 118.730 114.554 0.120 0.000 2.786 145 T HA 0.280 4.630 4.350 0.000 0.000 0.283 145 T C -2.479 172.244 174.700 0.038 0.000 0.992 145 T CA -1.378 60.764 62.100 0.069 0.000 0.954 145 T CB 1.857 70.759 68.868 0.056 0.000 0.934 145 T HN -0.090 nan 8.240 nan 0.000 0.440 146 P HA 0.185 nan 4.420 nan 0.000 0.257 146 P C 1.160 178.481 177.300 0.035 0.000 1.737 146 P CA -0.283 62.836 63.100 0.032 0.000 1.130 146 P CB -0.005 31.707 31.700 0.020 0.000 1.572 147 S N -0.259 115.463 115.700 0.036 0.000 2.368 147 S HA -0.058 4.412 4.470 0.000 0.000 0.225 147 S C 1.155 175.787 174.600 0.054 0.000 1.030 147 S CA 0.608 58.828 58.200 0.033 0.000 0.999 147 S CB -0.886 62.319 63.200 0.009 0.000 0.844 147 S HN 0.031 nan 8.310 nan 0.000 0.459 148 I N 3.002 123.623 120.570 0.085 0.000 2.421 148 I HA 0.234 4.404 4.170 0.000 0.000 0.291 148 I C 1.507 177.650 176.117 0.044 0.000 1.089 148 I CA -0.010 61.338 61.300 0.080 0.000 1.354 148 I CB 0.475 38.541 38.000 0.111 0.000 1.413 148 I HN 0.487 nan 8.210 nan 0.000 0.513 149 E N 4.538 124.756 120.200 0.031 0.000 2.008 149 E HA -0.067 4.283 4.350 0.000 0.000 0.191 149 E C -0.156 176.437 176.600 -0.012 0.000 0.986 149 E CA 1.111 57.521 56.400 0.017 0.000 0.807 149 E CB 0.442 30.153 29.700 0.019 0.000 0.766 149 E HN 0.633 nan 8.360 nan 0.000 0.450 150 T N 0.724 115.253 114.554 -0.042 0.000 2.861 150 T HA 0.456 4.806 4.350 0.000 0.000 0.287 150 T C -0.804 173.751 174.700 -0.242 0.000 1.003 150 T CA -0.735 61.262 62.100 -0.171 0.000 0.977 150 T CB 2.318 71.031 68.868 -0.260 0.000 0.996 150 T HN -0.119 nan 8.240 nan 0.000 0.448 151 V N 3.253 123.003 119.914 -0.272 0.000 2.427 151 V HA 0.475 4.595 4.120 0.000 0.000 0.286 151 V C -1.219 174.705 176.094 -0.284 0.000 1.034 151 V CA -0.762 61.444 62.300 -0.157 0.000 0.893 151 V CB 0.634 32.451 31.823 -0.009 0.000 0.982 151 V HN 0.808 nan 8.190 nan 0.000 0.452 152 Y N 2.440 122.815 120.300 0.125 0.000 2.376 152 Y HA 0.428 4.978 4.550 0.000 0.000 0.340 152 Y C 0.311 176.324 175.900 0.187 0.000 0.965 152 Y CA -0.649 57.555 58.100 0.173 0.000 1.078 152 Y CB 1.697 40.198 38.460 0.068 0.000 1.193 152 Y HN 0.656 nan 8.280 nan 0.000 0.452 153 C N 6.962 126.529 119.300 0.445 0.000 2.289 153 C HA 0.352 4.812 4.460 0.000 0.000 0.340 153 C C 1.583 176.771 174.990 0.330 0.000 1.152 153 C CA -0.707 58.492 59.018 0.303 0.000 1.650 153 C CB -2.232 25.719 27.740 0.351 0.000 2.203 153 C HN 0.948 nan 8.230 nan 0.000 0.511 154 I N 4.570 125.286 120.570 0.244 0.000 3.564 154 I HA 0.392 4.562 4.170 0.000 0.000 0.294 154 I C 1.221 177.344 176.117 0.011 0.000 1.289 154 I CA 0.811 62.278 61.300 0.280 0.000 1.325 154 I CB -0.549 37.691 38.000 0.401 0.000 1.039 154 I HN 0.845 nan 8.210 nan 0.000 0.474 155 G N 1.499 110.132 108.800 -0.278 0.000 2.520 155 G HA2 0.145 4.105 3.960 0.000 0.000 0.248 155 G HA3 0.145 4.105 3.960 0.000 0.000 0.248 155 G C 0.385 174.931 174.900 -0.591 0.000 1.161 155 G CA -0.050 44.459 45.100 -0.985 0.000 0.946 155 G HN 1.792 nan 8.290 nan 0.000 0.565 156 G N -1.825 106.601 108.800 -0.624 0.000 2.911 156 G HA2 0.463 4.423 3.960 0.000 0.000 0.686 156 G HA3 0.463 4.423 3.960 0.000 0.000 0.686 156 G C 1.470 176.257 174.900 -0.188 0.000 1.136 156 G CA 0.634 45.584 45.100 -0.249 0.000 0.764 156 G HN 2.346 nan 8.290 nan 0.000 0.626 157 G N 1.272 110.114 108.800 0.070 0.000 2.574 157 G HA2 -0.103 3.857 3.960 0.000 0.000 0.220 157 G HA3 -0.103 3.857 3.960 0.000 0.000 0.220 157 G C 2.430 177.441 174.900 0.184 0.000 1.173 157 G CA 2.804 48.039 45.100 0.226 0.000 0.772 157 G HN 2.302 nan 8.290 nan 0.000 0.585 158 S N -0.138 115.614 115.700 0.087 0.000 2.423 158 S HA -0.037 4.433 4.470 0.000 0.000 0.231 158 S C 2.291 176.924 174.600 0.054 0.000 1.014 158 S CA 1.553 59.796 58.200 0.072 0.000 0.965 158 S CB -0.245 62.977 63.200 0.037 0.000 0.785 158 S HN 0.169 nan 8.310 nan 0.000 0.495 159 V N 0.399 120.303 119.914 -0.016 0.000 2.379 159 V HA -0.057 4.063 4.120 0.000 0.000 0.245 159 V C 2.319 178.446 176.094 0.054 0.000 1.044 159 V CA 1.453 63.720 62.300 -0.055 0.000 1.036 159 V CB -1.161 30.556 31.823 -0.177 0.000 0.664 159 V HN 0.426 nan 8.190 nan 0.000 0.453 160 Y N 1.143 121.538 120.300 0.158 0.000 2.165 160 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 160 Y C 2.605 178.660 175.900 0.258 0.000 1.155 160 Y CA 0.934 59.195 58.100 0.268 0.000 1.164 160 Y CB -1.297 37.382 38.460 0.365 0.000 0.978 160 Y HN 0.193 nan 8.280 nan 0.000 0.513 161 A N -0.201 122.825 122.820 0.344 0.000 1.933 161 A HA -0.250 4.070 4.320 0.000 0.000 0.218 161 A C 2.235 179.920 177.584 0.169 0.000 1.175 161 A CA 1.919 54.086 52.037 0.218 0.000 0.628 161 A CB -0.681 18.416 19.000 0.161 0.000 0.814 161 A HN 0.532 nan 8.150 nan 0.000 0.444 162 E N -0.453 119.835 120.200 0.147 0.000 2.152 162 E HA 0.001 4.351 4.350 0.000 0.000 0.192 162 E C 2.044 178.734 176.600 0.150 0.000 0.983 162 E CA 0.696 57.161 56.400 0.108 0.000 0.818 162 E CB -0.180 29.550 29.700 0.051 0.000 0.758 162 E HN 0.552 nan 8.360 nan 0.000 0.467 163 A N 0.667 123.624 122.820 0.229 0.000 2.015 163 A HA -0.058 4.262 4.320 0.000 0.000 0.219 163 A C 1.924 179.725 177.584 0.363 0.000 1.163 163 A CA 0.691 52.957 52.037 0.382 0.000 0.646 163 A CB -0.230 19.104 19.000 0.556 0.000 0.806 163 A HN 0.289 nan 8.150 nan 0.000 0.448 164 L N -0.527 120.854 121.223 0.264 0.000 2.611 164 L HA 0.135 4.475 4.340 0.000 0.000 0.229 164 L C 0.897 177.841 176.870 0.124 0.000 1.137 164 L CA -0.112 54.839 54.840 0.185 0.000 0.901 164 L CB -0.204 41.913 42.059 0.097 0.000 1.098 164 L HN 0.522 nan 8.230 nan 0.000 0.456 165 R N -1.299 119.270 120.500 0.115 0.000 2.854 165 R HA 0.610 4.950 4.340 0.000 0.000 0.271 165 R C -2.918 173.416 176.300 0.057 0.000 0.994 165 R CA -2.091 54.050 56.100 0.069 0.000 0.945 165 R CB 0.465 30.808 30.300 0.071 0.000 1.194 165 R HN -0.311 nan 8.270 nan 0.000 0.476 166 P HA 0.007 nan 4.420 nan 0.000 0.267 166 P C -1.895 175.473 177.300 0.113 0.000 1.201 166 P CA -0.844 62.320 63.100 0.105 0.000 0.775 166 P CB 0.305 32.110 31.700 0.175 0.000 0.854 167 P HA 0.041 nan 4.420 nan 0.000 0.245 167 P C 0.442 177.865 177.300 0.206 0.000 1.206 167 P CA 0.598 63.814 63.100 0.193 0.000 0.781 167 P CB -0.159 31.626 31.700 0.142 0.000 0.994 168 C N -0.547 118.856 119.300 0.170 0.000 2.440 168 C HA -0.039 4.421 4.460 0.000 0.000 0.278 168 C C 2.796 177.993 174.990 0.345 0.000 1.295 168 C CA 0.355 59.523 59.018 0.250 0.000 1.738 168 C CB -1.613 26.239 27.740 0.187 0.000 1.987 168 C HN 0.120 nan 8.230 nan 0.000 0.492 169 V N 0.784 120.803 119.914 0.175 0.000 2.568 169 V HA -0.198 3.922 4.120 0.000 0.000 0.253 169 V C 2.237 178.333 176.094 0.003 0.000 1.072 169 V CA 1.882 64.241 62.300 0.099 0.000 1.084 169 V CB -0.784 31.029 31.823 -0.016 0.000 0.676 169 V HN 0.632 nan 8.190 nan 0.000 0.469 170 H N -1.107 118.069 119.070 0.177 0.000 2.556 170 H HA 0.149 4.705 4.556 0.000 0.000 0.268 170 H C 1.487 176.910 175.328 0.159 0.000 0.996 170 H CA 0.550 56.674 56.048 0.126 0.000 1.157 170 H CB 0.434 30.262 29.762 0.111 0.000 1.355 170 H HN 0.323 nan 8.280 nan 0.000 0.597 171 L N 0.461 121.852 121.223 0.279 0.000 2.693 171 L HA 0.092 4.432 4.340 0.000 0.000 0.235 171 L C 0.483 177.359 176.870 0.010 0.000 1.127 171 L CA -0.057 54.931 54.840 0.248 0.000 0.914 171 L CB -0.327 41.927 42.059 0.325 0.000 1.193 171 L HN 0.092 nan 8.230 nan 0.000 0.502 172 L N 0.995 122.137 121.223 -0.135 0.000 2.369 172 L HA 0.088 4.428 4.340 0.000 0.000 0.279 172 L C 1.326 178.156 176.870 -0.066 0.000 1.108 172 L CA 0.836 55.409 54.840 -0.445 0.000 0.852 172 L CB 0.659 42.612 42.059 -0.177 0.000 1.169 172 L HN 0.176 nan 8.230 nan 0.000 0.452 173 Q N 4.280 124.009 119.800 -0.118 0.000 2.324 173 Q HA 0.386 4.726 4.340 0.000 0.000 0.207 173 Q C 0.045 176.094 176.000 0.082 0.000 0.928 173 Q CA 0.852 56.668 55.803 0.021 0.000 0.890 173 Q CB 0.550 29.305 28.738 0.027 0.000 1.001 173 Q HN 0.765 nan 8.270 nan 0.000 0.517 174 A N 0.523 123.373 122.820 0.050 0.000 2.587 174 A HA 0.697 5.017 4.320 0.000 0.000 0.293 174 A C -1.411 176.123 177.584 -0.083 0.000 1.087 174 A CA -0.620 51.407 52.037 -0.015 0.000 0.692 174 A CB 1.375 20.288 19.000 -0.145 0.000 1.291 174 A HN 0.141 nan 8.150 nan 0.000 0.407 175 I N 1.142 121.579 120.570 -0.222 0.000 2.418 175 I HA 0.320 4.490 4.170 0.000 0.000 0.287 175 I C -1.594 174.382 176.117 -0.234 0.000 1.008 175 I CA -0.315 60.880 61.300 -0.174 0.000 1.104 175 I CB 1.619 39.464 38.000 -0.259 0.000 1.264 175 I HN 0.634 nan 8.210 nan 0.000 0.438 176 Y N 5.818 126.198 120.300 0.133 0.000 2.491 176 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 176 Y C 0.243 176.237 175.900 0.157 0.000 0.969 176 Y CA -0.507 57.721 58.100 0.212 0.000 1.241 176 Y CB 0.927 39.581 38.460 0.324 0.000 1.105 176 Y HN 0.433 nan 8.280 nan 0.000 0.503 177 R N 1.781 122.389 120.500 0.179 0.000 2.437 177 R HA 0.544 4.884 4.340 0.000 0.000 0.310 177 R C -1.036 175.277 176.300 0.021 0.000 0.955 177 R CA -0.434 55.700 56.100 0.058 0.000 0.851 177 R CB 1.033 31.337 30.300 0.006 0.000 1.161 177 R HN 0.526 nan 8.270 nan 0.000 0.446 178 T N 2.914 117.455 114.554 -0.021 0.000 2.795 178 T HA 0.268 4.618 4.350 0.000 0.000 0.282 178 T C -0.511 173.984 174.700 -0.341 0.000 0.980 178 T CA -0.308 61.707 62.100 -0.143 0.000 1.012 178 T CB 1.574 70.432 68.868 -0.017 0.000 0.936 178 T HN 0.459 nan 8.240 nan 0.000 0.457 179 T N 4.729 118.902 114.554 -0.635 0.000 2.758 179 T HA 0.449 4.800 4.350 0.000 0.000 0.285 179 T C 0.004 174.297 174.700 -0.678 0.000 0.981 179 T CA -0.701 60.957 62.100 -0.735 0.000 0.965 179 T CB 0.382 68.585 68.868 -1.108 0.000 0.927 179 T HN 0.344 nan 8.240 nan 0.000 0.448 180 I N 3.338 123.529 120.570 -0.632 0.000 2.336 180 I HA 0.325 4.495 4.170 0.000 0.000 0.292 180 I C 0.916 176.771 176.117 -0.435 0.000 0.991 180 I CA -0.640 60.298 61.300 -0.603 0.000 1.227 180 I CB 1.084 38.442 38.000 -1.069 0.000 1.366 180 I HN 0.503 nan 8.210 nan 0.000 0.466 181 R N 4.607 124.958 120.500 -0.249 0.000 4.496 181 R HA 0.531 4.871 4.340 0.000 0.000 0.211 181 R C -0.007 176.222 176.300 -0.120 0.000 1.738 181 R CA -0.115 55.901 56.100 -0.140 0.000 1.528 181 R CB 0.201 30.470 30.300 -0.052 0.000 1.414 181 R HN 0.756 nan 8.270 nan 0.000 0.812 182 A N 0.032 122.755 122.820 -0.161 0.000 2.443 182 A HA 0.789 5.109 4.320 0.000 0.000 0.278 182 A C -0.703 176.847 177.584 -0.056 0.000 1.252 182 A CA -0.649 51.340 52.037 -0.079 0.000 0.816 182 A CB 2.259 21.233 19.000 -0.044 0.000 1.369 182 A HN 0.217 nan 8.150 nan 0.000 0.446 183 S N -0.286 115.416 115.700 0.004 0.000 2.570 183 S HA 0.536 5.006 4.470 0.000 0.000 0.286 183 S C -1.835 172.795 174.600 0.050 0.000 1.143 183 S CA -0.379 57.836 58.200 0.025 0.000 0.921 183 S CB 0.914 64.124 63.200 0.017 0.000 1.108 183 S HN 1.133 nan 8.310 nan 0.000 0.456 184 E N 1.759 121.998 120.200 0.065 0.000 2.429 184 E HA 0.432 4.782 4.350 0.000 0.000 0.280 184 E C -0.385 176.259 176.600 0.073 0.000 1.068 184 E CA -0.675 55.764 56.400 0.065 0.000 0.837 184 E CB 0.493 30.232 29.700 0.065 0.000 1.357 184 E HN 0.307 nan 8.360 nan 0.000 0.455 185 S N 0.350 116.089 115.700 0.066 0.000 2.423 185 S HA -0.121 4.349 4.470 0.000 0.000 0.231 185 S C 1.494 176.137 174.600 0.072 0.000 1.014 185 S CA 1.290 59.536 58.200 0.076 0.000 0.965 185 S CB -0.210 63.025 63.200 0.058 0.000 0.785 185 S HN 0.592 nan 8.310 nan 0.000 0.495 186 S N 0.015 115.743 115.700 0.048 0.000 2.537 186 S HA -0.034 4.436 4.470 0.000 0.000 0.240 186 S C 0.547 175.154 174.600 0.011 0.000 0.981 186 S CA 0.165 58.380 58.200 0.025 0.000 0.948 186 S CB -0.584 62.619 63.200 0.006 0.000 0.759 186 S HN 0.514 nan 8.310 nan 0.000 0.531 187 C N 2.479 121.790 119.300 0.019 0.000 2.256 187 C HA 0.470 4.930 4.460 0.000 0.000 0.333 187 C C 1.808 176.838 174.990 0.067 0.000 1.183 187 C CA -0.343 58.648 59.018 -0.044 0.000 1.692 187 C CB 0.007 27.649 27.740 -0.163 0.000 2.274 187 C HN 0.706 nan 8.230 nan 0.000 0.509 188 S N 2.252 118.015 115.700 0.105 0.000 2.468 188 S HA 0.075 4.545 4.470 0.000 0.000 0.226 188 S C 0.394 175.215 174.600 0.368 0.000 1.051 188 S CA 0.147 58.493 58.200 0.243 0.000 0.943 188 S CB -0.307 62.973 63.200 0.133 0.000 0.810 188 S HN 0.498 nan 8.310 nan 0.000 0.509 189 V N 1.982 122.029 119.914 0.221 0.000 2.567 189 V HA 0.600 4.720 4.120 0.000 0.000 0.289 189 V C -0.696 175.551 176.094 0.256 0.000 1.049 189 V CA -0.714 61.757 62.300 0.284 0.000 0.969 189 V CB 0.443 32.367 31.823 0.168 0.000 0.995 189 V HN 0.304 nan 8.190 nan 0.000 0.471 190 F N 2.619 122.653 119.950 0.140 0.000 2.611 190 F HA 0.726 5.253 4.527 0.000 0.000 0.324 190 F C -0.660 175.271 175.800 0.219 0.000 1.061 190 F CA -1.163 56.928 58.000 0.152 0.000 0.954 190 F CB 2.135 41.190 39.000 0.091 0.000 1.301 190 F HN 0.445 nan 8.300 nan 0.000 0.482 191 F N 2.526 122.575 119.950 0.166 0.000 2.612 191 F HA 0.620 5.148 4.527 0.000 0.000 0.332 191 F C -1.121 174.694 175.800 0.025 0.000 1.167 191 F CA -0.509 57.516 58.000 0.041 0.000 0.970 191 F CB 0.999 39.920 39.000 -0.131 0.000 1.234 191 F HN 0.377 nan 8.300 nan 0.000 0.453 192 R N 5.346 125.526 120.500 -0.534 0.000 2.476 192 R HA 0.568 4.908 4.340 0.000 0.000 0.305 192 R C -1.434 174.516 176.300 -0.584 0.000 0.965 192 R CA -1.132 54.726 56.100 -0.403 0.000 0.867 192 R CB 2.377 32.593 30.300 -0.140 0.000 1.176 192 R HN 0.401 nan 8.270 nan 0.000 0.447 193 V N 4.415 124.031 119.914 -0.496 0.000 2.508 193 V HA 0.147 4.267 4.120 0.000 0.000 0.281 193 V C -1.823 174.167 176.094 -0.174 0.000 1.041 193 V CA -1.510 60.538 62.300 -0.420 0.000 1.016 193 V CB 0.475 32.059 31.823 -0.398 0.000 0.984 193 V HN 0.609 nan 8.190 nan 0.000 0.478 194 P HA 0.198 nan 4.420 nan 0.000 0.267 194 P C -0.089 177.289 177.300 0.129 0.000 1.205 194 P CA -0.088 63.044 63.100 0.053 0.000 0.765 194 P CB 0.503 32.274 31.700 0.118 0.000 0.828 195 E N 0.832 121.077 120.200 0.076 0.000 2.373 195 E HA 0.153 4.504 4.350 0.000 0.000 0.263 195 E C 0.233 176.883 176.600 0.083 0.000 1.073 195 E CA -0.393 56.057 56.400 0.082 0.000 0.894 195 E CB 0.516 30.243 29.700 0.045 0.000 1.008 195 E HN 0.334 nan 8.360 nan 0.000 0.420 196 S N 1.433 117.178 115.700 0.076 0.000 2.593 196 S HA 0.119 4.589 4.470 0.000 0.000 0.300 196 S C 1.021 175.636 174.600 0.026 0.000 1.267 196 S CA 0.955 59.181 58.200 0.043 0.000 1.065 196 S CB -0.230 62.988 63.200 0.030 0.000 0.807 196 S HN 0.813 nan 8.310 nan 0.000 0.499 197 G N 3.214 112.023 108.800 0.015 0.000 2.148 197 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 197 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 197 G C 0.206 175.116 174.900 0.017 0.000 0.981 197 G CA 0.606 45.712 45.100 0.011 0.000 0.670 197 G HN 1.418 nan 8.290 nan 0.000 0.528 198 T N -3.008 111.561 114.554 0.026 0.000 2.927 198 T HA 0.668 5.018 4.350 0.000 0.000 0.281 198 T C 1.149 175.867 174.700 0.029 0.000 0.998 198 T CA 0.230 62.346 62.100 0.026 0.000 1.019 198 T CB 1.843 70.728 68.868 0.028 0.000 1.061 198 T HN 0.167 nan 8.240 nan 0.000 0.518 199 E N 0.735 120.951 120.200 0.026 0.000 2.051 199 E HA -0.127 4.223 4.350 0.000 0.000 0.192 199 E C 2.425 179.047 176.600 0.037 0.000 0.991 199 E CA 1.182 57.600 56.400 0.030 0.000 0.799 199 E CB -0.449 29.266 29.700 0.025 0.000 0.748 199 E HN 0.821 nan 8.360 nan 0.000 0.449 200 A N 1.473 124.314 122.820 0.035 0.000 2.076 200 A HA -0.090 4.230 4.320 0.000 0.000 0.220 200 A C 2.311 179.931 177.584 0.060 0.000 1.160 200 A CA 1.508 53.568 52.037 0.039 0.000 0.653 200 A CB -0.423 18.592 19.000 0.025 0.000 0.801 200 A HN 0.275 nan 8.150 nan 0.000 0.455 201 A N -1.254 121.607 122.820 0.068 0.000 2.167 201 A HA 0.418 4.738 4.320 0.000 0.000 0.214 201 A C 1.609 179.227 177.584 0.055 0.000 1.151 201 A CA 1.185 53.278 52.037 0.093 0.000 0.735 201 A CB -0.930 18.118 19.000 0.081 0.000 0.802 201 A HN 1.969 nan 8.150 nan 0.000 0.467 202 A N -2.193 120.660 122.820 0.055 0.000 2.665 202 A HA 0.104 4.424 4.320 0.000 0.000 0.301 202 A C 2.007 179.654 177.584 0.106 0.000 1.509 202 A CA 1.542 53.626 52.037 0.080 0.000 0.789 202 A CB -1.895 17.145 19.000 0.068 0.000 1.024 202 A HN 2.517 nan 8.150 nan 0.000 0.460 203 G N -2.359 106.472 108.800 0.051 0.000 2.253 203 G HA2 -0.278 3.682 3.960 0.000 0.000 0.251 203 G HA3 -0.278 3.682 3.960 0.000 0.000 0.251 203 G C 0.338 175.216 174.900 -0.037 0.000 0.998 203 G CA 0.364 45.479 45.100 0.025 0.000 0.621 203 G HN 1.408 nan 8.290 nan 0.000 0.524 204 I N 1.502 122.020 120.570 -0.086 0.000 2.696 204 I HA 0.333 4.504 4.170 0.000 0.000 0.284 204 I C 0.370 176.302 176.117 -0.308 0.000 1.129 204 I CA 0.256 61.385 61.300 -0.285 0.000 1.410 204 I CB 0.779 38.483 38.000 -0.493 0.000 1.399 204 I HN 0.160 nan 8.210 nan 0.000 0.579 205 E N 5.373 125.353 120.200 -0.368 0.000 2.255 205 E HA 0.184 4.534 4.350 0.000 0.000 0.245 205 E C -1.637 174.813 176.600 -0.250 0.000 0.909 205 E CA -0.501 55.767 56.400 -0.220 0.000 0.747 205 E CB 0.758 30.389 29.700 -0.114 0.000 1.215 205 E HN 0.382 nan 8.360 nan 0.000 0.424 206 W N 3.249 124.542 121.300 -0.012 0.000 2.469 206 W HA 0.051 4.711 4.660 -0.000 0.000 0.321 206 W C 0.694 177.209 176.519 -0.008 0.000 1.415 206 W CA -0.363 56.974 57.345 -0.013 0.000 1.308 206 W CB 0.493 29.945 29.460 -0.013 0.000 1.368 206 W HN 0.220 nan 8.180 nan 0.000 0.546 207 Q N 2.723 122.643 119.800 0.200 0.000 2.205 207 Q HA 0.356 4.696 4.340 0.000 0.000 0.249 207 Q C -0.220 175.867 176.000 0.145 0.000 0.948 207 Q CA -1.171 54.709 55.803 0.128 0.000 0.895 207 Q CB 1.682 30.462 28.738 0.070 0.000 1.249 207 Q HN 0.489 nan 8.270 nan 0.000 0.458 208 R N 1.552 122.113 120.500 0.101 0.000 2.202 208 R HA 0.078 4.418 4.340 0.000 0.000 0.334 208 R C 0.794 177.144 176.300 0.083 0.000 1.036 208 R CA 0.097 56.249 56.100 0.087 0.000 0.878 208 R CB 0.567 30.908 30.300 0.068 0.000 1.067 208 R HN 0.753 nan 8.270 nan 0.000 0.457 209 E N 2.342 122.595 120.200 0.088 0.000 2.060 209 E HA -0.044 4.306 4.350 0.000 0.000 0.189 209 E C -0.288 176.374 176.600 0.104 0.000 0.974 209 E CA 1.242 57.705 56.400 0.105 0.000 0.808 209 E CB 0.384 30.152 29.700 0.113 0.000 0.768 209 E HN 0.741 nan 8.360 nan 0.000 0.453 210 T N -1.445 113.168 114.554 0.099 0.000 2.900 210 T HA 0.610 4.960 4.350 0.000 0.000 0.303 210 T C -0.638 174.124 174.700 0.103 0.000 1.142 210 T CA -0.891 61.272 62.100 0.104 0.000 1.007 210 T CB 1.962 70.909 68.868 0.132 0.000 1.156 210 T HN 0.140 nan 8.240 nan 0.000 0.490 211 I N 1.832 122.454 120.570 0.087 0.000 2.619 211 I HA 0.604 4.774 4.170 0.000 0.000 0.292 211 I C -0.097 176.063 176.117 0.071 0.000 1.100 211 I CA -0.559 60.791 61.300 0.085 0.000 1.043 211 I CB 2.189 40.202 38.000 0.021 0.000 1.239 211 I HN 1.065 nan 8.210 nan 0.000 0.420 212 S N 4.910 120.672 115.700 0.105 0.000 2.669 212 S HA 0.446 4.916 4.470 0.000 0.000 0.270 212 S C -0.191 174.389 174.600 -0.033 0.000 1.225 212 S CA -0.695 57.553 58.200 0.079 0.000 0.991 212 S CB 1.088 64.392 63.200 0.173 0.000 0.987 212 S HN 0.718 nan 8.310 nan 0.000 0.552 213 E N 0.092 120.261 120.200 -0.051 0.000 2.392 213 E HA 0.192 4.542 4.350 0.000 0.000 0.256 213 E C -0.398 176.098 176.600 -0.173 0.000 1.145 213 E CA -0.717 55.616 56.400 -0.113 0.000 0.929 213 E CB 0.363 30.013 29.700 -0.082 0.000 0.998 213 E HN 0.753 nan 8.360 nan 0.000 0.442 214 E N 1.254 121.333 120.200 -0.203 0.000 2.299 214 E HA 0.112 4.462 4.350 0.000 0.000 0.272 214 E C -0.930 175.503 176.600 -0.279 0.000 1.043 214 E CA -0.177 56.083 56.400 -0.234 0.000 0.895 214 E CB 0.376 29.965 29.700 -0.185 0.000 1.011 214 E HN 0.314 nan 8.360 nan 0.000 0.432 215 L N 3.110 124.030 121.223 -0.504 0.000 2.334 215 L HA 0.452 4.792 4.340 0.000 0.000 0.270 215 L C 0.109 176.713 176.870 -0.442 0.000 1.018 215 L CA -0.864 53.666 54.840 -0.517 0.000 0.811 215 L CB 2.000 43.619 42.059 -0.733 0.000 1.271 215 L HN 0.419 nan 8.230 nan 0.000 0.443 216 T N -0.030 114.439 114.554 -0.142 0.000 2.824 216 T HA 0.249 4.599 4.350 0.000 0.000 0.280 216 T C -0.120 174.709 174.700 0.216 0.000 0.995 216 T CA -0.479 61.636 62.100 0.025 0.000 1.009 216 T CB 1.525 70.400 68.868 0.012 0.000 0.955 216 T HN 0.533 nan 8.240 nan 0.000 0.452 217 S N 1.935 117.800 115.700 0.276 0.000 2.499 217 S HA 0.455 4.925 4.470 0.000 0.000 0.275 217 S C 0.645 175.299 174.600 0.090 0.000 1.257 217 S CA -0.909 57.408 58.200 0.195 0.000 1.050 217 S CB 0.045 63.272 63.200 0.045 0.000 0.937 217 S HN 0.832 nan 8.310 nan 0.000 0.490 218 A N 5.043 127.907 122.820 0.073 0.000 3.026 218 A HA 0.231 4.551 4.320 0.000 0.000 0.272 218 A C 0.841 178.439 177.584 0.024 0.000 1.782 218 A CA -0.488 51.576 52.037 0.044 0.000 1.451 218 A CB -0.917 18.109 19.000 0.043 0.000 1.081 218 A HN 0.893 nan 8.150 nan 0.000 0.611 219 N N 0.001 118.713 118.700 0.020 0.000 2.170 219 N HA 0.245 4.985 4.740 0.000 0.000 0.222 219 N C 0.938 176.457 175.510 0.014 0.000 1.218 219 N CA 0.571 53.628 53.050 0.012 0.000 0.889 219 N CB 0.178 38.669 38.487 0.006 0.000 1.083 219 N HN 0.800 nan 8.380 nan 0.000 0.520 220 G N 0.993 109.803 108.800 0.016 0.000 2.284 220 G HA2 -0.337 3.623 3.960 0.000 0.000 0.247 220 G HA3 -0.337 3.623 3.960 0.000 0.000 0.247 220 G C 0.760 175.668 174.900 0.015 0.000 1.012 220 G CA 0.359 45.468 45.100 0.014 0.000 0.618 220 G HN 0.434 nan 8.290 nan 0.000 0.521 221 N N 1.180 119.891 118.700 0.017 0.000 2.280 221 N HA 0.195 4.935 4.740 0.000 0.000 0.192 221 N C 0.742 176.262 175.510 0.017 0.000 1.109 221 N CA 0.806 53.867 53.050 0.017 0.000 0.855 221 N CB 0.152 38.651 38.487 0.021 0.000 0.974 221 N HN 0.696 nan 8.380 nan 0.000 0.482 222 E N -0.180 120.032 120.200 0.020 0.000 2.722 222 E HA -0.155 4.195 4.350 0.000 0.000 0.265 222 E C -0.784 175.831 176.600 0.024 0.000 1.081 222 E CA 0.506 56.919 56.400 0.021 0.000 0.781 222 E CB -1.785 27.922 29.700 0.012 0.000 1.372 222 E HN 0.223 nan 8.360 nan 0.000 0.423 223 T N 1.572 116.145 114.554 0.031 0.000 2.916 223 T HA 0.129 4.479 4.350 0.000 0.000 0.303 223 T C 0.504 175.246 174.700 0.071 0.000 1.025 223 T CA -0.067 62.050 62.100 0.028 0.000 1.142 223 T CB 0.793 69.665 68.868 0.007 0.000 0.947 223 T HN 0.037 nan 8.240 nan 0.000 0.544 224 K N 2.425 122.843 120.400 0.030 0.000 2.087 224 K HA 0.567 4.887 4.320 0.000 0.000 0.255 224 K C -0.639 175.986 176.600 0.042 0.000 0.988 224 K CA -0.725 55.566 56.287 0.007 0.000 0.915 224 K CB 1.269 33.744 32.500 -0.042 0.000 1.043 224 K HN 0.817 nan 8.250 nan 0.000 0.457 225 Y N -1.518 118.682 120.300 -0.166 0.000 2.713 225 Y HA 0.546 5.096 4.550 0.000 0.000 0.335 225 Y C -1.626 174.106 175.900 -0.280 0.000 1.222 225 Y CA -1.608 56.302 58.100 -0.316 0.000 1.061 225 Y CB 0.830 39.035 38.460 -0.424 0.000 1.314 225 Y HN 0.681 nan 8.280 nan 0.000 0.453 226 Y N -0.941 119.067 120.300 -0.486 0.000 2.656 226 Y HA 0.826 5.376 4.550 0.000 0.000 0.334 226 Y C -2.369 173.166 175.900 -0.608 0.000 1.179 226 Y CA -2.468 55.252 58.100 -0.635 0.000 1.050 226 Y CB 1.121 39.360 38.460 -0.368 0.000 1.308 226 Y HN 0.528 nan 8.280 nan 0.000 0.456 227 F N 0.750 120.710 119.950 0.017 0.000 2.480 227 F HA 0.691 5.218 4.527 0.000 0.000 0.329 227 F C -0.258 175.560 175.800 0.030 0.000 1.091 227 F CA -0.917 57.000 58.000 -0.139 0.000 0.972 227 F CB 2.120 40.901 39.000 -0.364 0.000 1.150 227 F HN 0.501 nan 8.300 nan 0.000 0.467 228 E N 1.287 121.610 120.200 0.204 0.000 2.292 228 E HA 0.297 4.647 4.350 0.000 0.000 0.272 228 E C -1.287 175.389 176.600 0.126 0.000 0.881 228 E CA -1.143 55.358 56.400 0.168 0.000 0.754 228 E CB 2.962 32.751 29.700 0.148 0.000 1.201 228 E HN 0.417 nan 8.360 nan 0.000 0.425 229 K N 4.232 124.685 120.400 0.088 0.000 2.339 229 K HA 0.413 4.733 4.320 0.000 0.000 0.264 229 K C -1.125 175.454 176.600 -0.035 0.000 0.986 229 K CA -0.403 55.854 56.287 -0.051 0.000 0.866 229 K CB 0.635 33.110 32.500 -0.042 0.000 1.103 229 K HN 0.452 nan 8.250 nan 0.000 0.441 230 L N 6.512 127.691 121.223 -0.074 0.000 2.325 230 L HA 0.605 4.945 4.340 0.000 0.000 0.278 230 L C 0.036 176.981 176.870 0.126 0.000 1.023 230 L CA -1.127 53.737 54.840 0.041 0.000 0.811 230 L CB 1.344 43.399 42.059 -0.006 0.000 1.249 230 L HN 0.618 nan 8.230 nan 0.000 0.431 231 I N 0.075 120.805 120.570 0.268 0.000 2.865 231 I HA 0.627 4.797 4.170 0.000 0.000 0.302 231 I C -2.769 173.483 176.117 0.225 0.000 1.140 231 I CA -2.521 58.939 61.300 0.268 0.000 1.021 231 I CB 2.575 40.629 38.000 0.090 0.000 1.233 231 I HN 0.261 nan 8.210 nan 0.000 0.427 232 P HA 0.218 nan 4.420 nan 0.000 0.287 232 P C -0.829 176.302 177.300 -0.283 0.000 1.294 232 P CA -0.344 62.440 63.100 -0.526 0.000 0.776 232 P CB 1.046 32.305 31.700 -0.735 0.000 0.889 233 R N 3.775 124.127 120.500 -0.247 0.000 2.486 233 R HA -0.036 4.304 4.340 0.000 0.000 0.303 233 R C 0.329 176.527 176.300 -0.170 0.000 0.958 233 R CA 0.211 56.221 56.100 -0.151 0.000 1.077 233 R CB -0.271 29.959 30.300 -0.117 0.000 0.921 233 R HN 0.348 nan 8.270 nan 0.000 0.406 234 N N 4.519 123.123 118.700 -0.160 0.000 3.083 234 N HA 0.062 4.802 4.740 0.000 0.000 0.260 234 N C 0.389 175.814 175.510 -0.141 0.000 1.163 234 N CA -0.164 52.749 53.050 -0.228 0.000 1.060 234 N CB 0.442 38.714 38.487 -0.360 0.000 1.345 234 N HN 0.551 nan 8.380 nan 0.000 0.515 235 R N 1.169 121.608 120.500 -0.101 0.000 2.105 235 R HA -0.135 4.205 4.340 0.000 0.000 0.239 235 R C 1.056 177.348 176.300 -0.013 0.000 1.135 235 R CA 1.182 57.250 56.100 -0.052 0.000 0.967 235 R CB 0.103 30.369 30.300 -0.056 0.000 0.861 235 R HN 0.612 nan 8.270 nan 0.000 0.442 236 E N 0.530 120.735 120.200 0.008 0.000 2.058 236 E HA -0.235 4.115 4.350 0.000 0.000 0.194 236 E C 1.937 178.734 176.600 0.328 0.000 0.997 236 E CA 1.393 57.876 56.400 0.138 0.000 0.801 236 E CB -0.049 29.887 29.700 0.394 0.000 0.746 236 E HN 0.386 nan 8.360 nan 0.000 0.450 237 E N 0.713 121.083 120.200 0.282 0.000 2.204 237 E HA -0.184 4.166 4.350 0.000 0.000 0.194 237 E C 1.665 178.435 176.600 0.284 0.000 0.989 237 E CA 0.801 57.418 56.400 0.362 0.000 0.824 237 E CB 0.162 29.991 29.700 0.215 0.000 0.756 237 E HN 0.239 nan 8.360 nan 0.000 0.477 238 E N 0.204 120.489 120.200 0.142 0.000 2.150 238 E HA -0.206 4.144 4.350 0.000 0.000 0.193 238 E C 2.110 178.764 176.600 0.091 0.000 0.985 238 E CA 0.758 57.214 56.400 0.093 0.000 0.814 238 E CB 0.014 29.731 29.700 0.029 0.000 0.752 238 E HN 0.382 nan 8.360 nan 0.000 0.466 239 Q N 0.010 119.867 119.800 0.094 0.000 2.029 239 Q HA -0.268 4.072 4.340 0.000 0.000 0.209 239 Q C 2.096 178.169 176.000 0.122 0.000 0.999 239 Q CA 2.155 57.995 55.803 0.062 0.000 0.857 239 Q CB -0.448 28.292 28.738 0.004 0.000 0.926 239 Q HN 0.386 nan 8.270 nan 0.000 0.415 240 Y N 1.271 121.641 120.300 0.116 0.000 2.070 240 Y HA -0.266 4.284 4.550 0.000 0.000 0.280 240 Y C 1.950 177.896 175.900 0.075 0.000 1.148 240 Y CA 1.711 59.888 58.100 0.129 0.000 1.125 240 Y CB -0.462 38.131 38.460 0.221 0.000 0.975 240 Y HN 0.035 nan 8.280 nan 0.000 0.492 241 L N -0.584 120.642 121.223 0.005 0.000 2.043 241 L HA -0.287 4.053 4.340 0.000 0.000 0.212 241 L C 2.586 179.380 176.870 -0.128 0.000 1.075 241 L CA 1.634 56.401 54.840 -0.122 0.000 0.752 241 L CB -0.860 41.222 42.059 0.039 0.000 0.891 241 L HN 0.218 nan 8.230 nan 0.000 0.432 242 S N -0.064 115.598 115.700 -0.063 0.000 2.370 242 S HA -0.181 4.289 4.470 0.000 0.000 0.226 242 S C 1.841 176.387 174.600 -0.089 0.000 1.033 242 S CA 1.284 59.447 58.200 -0.060 0.000 1.011 242 S CB -0.292 62.887 63.200 -0.036 0.000 0.852 242 S HN 0.222 nan 8.310 nan 0.000 0.457 243 L N 1.662 122.818 121.223 -0.112 0.000 2.056 243 L HA -0.001 4.339 4.340 0.000 0.000 0.207 243 L C 2.222 179.001 176.870 -0.152 0.000 1.078 243 L CA 1.468 56.236 54.840 -0.119 0.000 0.749 243 L CB -0.853 41.141 42.059 -0.109 0.000 0.901 243 L HN 0.118 nan 8.230 nan 0.000 0.433 244 V N -0.152 119.614 119.914 -0.246 0.000 2.287 244 V HA -0.338 3.782 4.120 0.000 0.000 0.248 244 V C 2.351 178.369 176.094 -0.127 0.000 1.053 244 V CA 2.103 64.270 62.300 -0.223 0.000 1.027 244 V CB -0.714 30.909 31.823 -0.334 0.000 0.646 244 V HN 0.531 nan 8.190 nan 0.000 0.447 245 D N -0.445 119.887 120.400 -0.113 0.000 2.149 245 D HA -0.213 4.427 4.640 0.000 0.000 0.198 245 D C 2.360 178.626 176.300 -0.056 0.000 0.990 245 D CA 1.357 55.315 54.000 -0.070 0.000 0.839 245 D CB -0.145 40.619 40.800 -0.059 0.000 0.948 245 D HN 0.245 nan 8.370 nan 0.000 0.460 246 R N -0.435 120.027 120.500 -0.062 0.000 2.090 246 R HA 0.010 4.350 4.340 0.000 0.000 0.228 246 R C 2.360 178.634 176.300 -0.043 0.000 1.110 246 R CA 0.777 56.848 56.100 -0.048 0.000 0.973 246 R CB -0.115 30.155 30.300 -0.050 0.000 0.869 246 R HN 0.293 nan 8.270 nan 0.000 0.440 247 I N 0.744 121.283 120.570 -0.052 0.000 2.252 247 I HA -0.281 3.889 4.170 0.000 0.000 0.245 247 I C 1.993 178.090 176.117 -0.034 0.000 1.102 247 I CA 0.875 62.149 61.300 -0.043 0.000 1.385 247 I CB -0.183 37.785 38.000 -0.053 0.000 1.064 247 I HN 0.155 nan 8.210 nan 0.000 0.414 248 I N 0.577 121.127 120.570 -0.034 0.000 2.179 248 I HA -0.262 3.908 4.170 0.000 0.000 0.242 248 I C 2.635 178.739 176.117 -0.020 0.000 1.088 248 I CA 1.709 62.995 61.300 -0.022 0.000 1.357 248 I CB -1.300 36.688 38.000 -0.019 0.000 1.051 248 I HN 0.277 nan 8.210 nan 0.000 0.409 249 R N 0.413 120.899 120.500 -0.023 0.000 2.062 249 R HA -0.106 4.234 4.340 0.000 0.000 0.229 249 R C 1.793 178.083 176.300 -0.017 0.000 1.128 249 R CA 1.300 57.388 56.100 -0.019 0.000 0.960 249 R CB 0.024 30.312 30.300 -0.021 0.000 0.855 249 R HN 0.417 nan 8.270 nan 0.000 0.432 250 E N -1.026 119.162 120.200 -0.019 0.000 2.514 250 E HA 0.126 4.476 4.350 0.000 0.000 0.215 250 E C 0.280 176.872 176.600 -0.014 0.000 0.946 250 E CA -0.281 56.110 56.400 -0.016 0.000 1.038 250 E CB 1.056 30.746 29.700 -0.015 0.000 1.069 250 E HN 0.239 nan 8.360 nan 0.000 0.503 251 G N 1.074 109.862 108.800 -0.019 0.000 2.614 251 G HA2 -0.007 3.953 3.960 0.000 0.000 0.239 251 G HA3 -0.007 3.953 3.960 0.000 0.000 0.239 251 G C -0.036 174.850 174.900 -0.024 0.000 1.240 251 G CA -0.421 44.667 45.100 -0.019 0.000 0.842 251 G HN 0.063 nan 8.290 nan 0.000 0.584 252 N N -0.518 118.167 118.700 -0.026 0.000 2.518 252 N HA 0.182 4.922 4.740 0.000 0.000 0.283 252 N C -0.048 175.422 175.510 -0.068 0.000 1.119 252 N CA -0.437 52.590 53.050 -0.037 0.000 0.983 252 N CB 2.058 40.526 38.487 -0.032 0.000 1.139 252 N HN 0.148 nan 8.380 nan 0.000 0.465 253 V N 2.679 122.548 119.914 -0.074 0.000 2.479 253 V HA 0.104 4.224 4.120 0.000 0.000 0.281 253 V C 0.723 176.711 176.094 -0.177 0.000 1.031 253 V CA 0.274 62.495 62.300 -0.133 0.000 1.038 253 V CB -0.203 31.564 31.823 -0.093 0.000 0.981 253 V HN 0.493 nan 8.190 nan 0.000 0.478 254 K N 3.168 123.393 120.400 -0.292 0.000 2.378 254 K HA 0.687 5.007 4.320 0.000 0.000 0.244 254 K C -1.387 174.895 176.600 -0.531 0.000 1.039 254 K CA -1.138 54.984 56.287 -0.274 0.000 0.863 254 K CB 2.329 34.720 32.500 -0.181 0.000 1.326 254 K HN 0.715 nan 8.250 nan 0.000 0.460 255 H N 0.697 119.725 119.070 -0.071 0.000 2.924 255 H HA 0.098 4.654 4.556 0.000 0.000 0.333 255 H C -0.900 174.397 175.328 -0.052 0.000 0.979 255 H CA -0.864 55.153 56.048 -0.052 0.000 1.326 255 H CB 1.125 30.873 29.762 -0.023 0.000 1.600 255 H HN 0.622 nan 8.280 nan 0.000 0.520 256 D N 1.083 121.501 120.400 0.029 0.000 2.380 256 D HA 0.032 4.672 4.640 0.000 0.000 0.254 256 D C 1.258 177.600 176.300 0.071 0.000 1.288 256 D CA -0.567 53.445 54.000 0.021 0.000 1.008 256 D CB 0.967 41.767 40.800 0.000 0.000 1.099 256 D HN 0.369 nan 8.370 nan 0.000 0.537 257 R N -1.105 119.436 120.500 0.069 0.000 2.103 257 R HA -0.158 4.182 4.340 0.000 0.000 0.242 257 R C 2.258 178.600 176.300 0.070 0.000 1.142 257 R CA 2.276 58.418 56.100 0.069 0.000 0.960 257 R CB -1.186 29.163 30.300 0.081 0.000 0.858 257 R HN 0.819 nan 8.270 nan 0.000 0.439 258 T N -3.040 111.565 114.554 0.086 0.000 2.674 258 T HA -0.058 4.292 4.350 0.000 0.000 0.265 258 T C 1.655 176.395 174.700 0.066 0.000 1.039 258 T CA 1.597 63.743 62.100 0.077 0.000 1.150 258 T CB -0.172 68.746 68.868 0.084 0.000 0.864 258 T HN 0.475 nan 8.240 nan 0.000 0.427 259 G N -0.098 108.756 108.800 0.090 0.000 2.870 259 G HA2 0.024 3.984 3.960 0.000 0.000 0.216 259 G HA3 0.024 3.984 3.960 0.000 0.000 0.216 259 G C -0.036 174.963 174.900 0.165 0.000 0.973 259 G CA -0.214 44.937 45.100 0.085 0.000 0.807 259 G HN 0.649 nan 8.290 nan 0.000 0.573 260 V N 1.912 121.930 119.914 0.172 0.000 2.655 260 V HA 0.504 4.624 4.120 0.000 0.000 0.300 260 V C 1.569 177.790 176.094 0.212 0.000 1.044 260 V CA 0.476 62.897 62.300 0.202 0.000 1.095 260 V CB 1.021 32.972 31.823 0.215 0.000 0.952 260 V HN 0.583 nan 8.190 nan 0.000 0.485 261 G N 2.959 111.863 108.800 0.173 0.000 2.527 261 G HA2 0.466 4.426 3.960 0.000 0.000 0.248 261 G HA3 0.466 4.426 3.960 0.000 0.000 0.248 261 G C -0.212 174.590 174.900 -0.162 0.000 1.231 261 G CA 0.021 45.070 45.100 -0.086 0.000 0.838 261 G HN 0.759 nan 8.290 nan 0.000 0.570 262 T N 0.419 114.777 114.554 -0.327 0.000 2.932 262 T HA 0.466 4.816 4.350 0.000 0.000 0.318 262 T C -0.735 173.822 174.700 -0.237 0.000 1.265 262 T CA -0.535 61.364 62.100 -0.334 0.000 1.036 262 T CB 0.939 69.492 68.868 -0.524 0.000 1.209 262 T HN 0.377 nan 8.240 nan 0.000 0.484 263 L N 2.852 123.983 121.223 -0.153 0.000 2.295 263 L HA 0.757 5.097 4.340 0.000 0.000 0.285 263 L C 0.049 176.886 176.870 -0.055 0.000 1.035 263 L CA -0.673 54.111 54.840 -0.093 0.000 0.806 263 L CB 1.817 43.843 42.059 -0.056 0.000 1.214 263 L HN 0.527 nan 8.230 nan 0.000 0.426 264 S N 3.607 119.282 115.700 -0.042 0.000 2.547 264 S HA 0.728 5.199 4.470 0.000 0.000 0.281 264 S C -1.035 173.575 174.600 0.018 0.000 1.118 264 S CA -0.450 57.749 58.200 -0.001 0.000 0.947 264 S CB 1.569 64.754 63.200 -0.025 0.000 1.053 264 S HN 0.494 nan 8.310 nan 0.000 0.482 265 I N 3.322 123.919 120.570 0.045 0.000 2.785 265 I HA 0.631 4.801 4.170 0.000 0.000 0.302 265 I C -1.573 174.632 176.117 0.147 0.000 1.069 265 I CA -0.976 60.362 61.300 0.064 0.000 1.045 265 I CB 1.832 39.839 38.000 0.013 0.000 1.236 265 I HN 0.691 nan 8.210 nan 0.000 0.429 266 F N 5.301 125.232 119.950 -0.031 0.000 2.427 266 F HA 0.723 5.250 4.527 0.000 0.000 0.348 266 F C 0.243 176.023 175.800 -0.032 0.000 1.125 266 F CA -0.673 57.311 58.000 -0.028 0.000 0.989 266 F CB 1.157 40.147 39.000 -0.017 0.000 1.165 266 F HN 0.526 nan 8.300 nan 0.000 0.442 267 G N 4.273 112.707 108.800 -0.611 0.000 3.445 267 G HA2 0.488 4.448 3.960 0.000 0.000 0.680 267 G HA3 0.488 4.448 3.960 0.000 0.000 0.680 267 G C -1.180 173.538 174.900 -0.304 0.000 0.972 267 G CA -0.288 44.442 45.100 -0.616 0.000 0.798 267 G HN 1.719 nan 8.290 nan 0.000 0.461 268 A N 2.439 125.106 122.820 -0.254 0.000 2.599 268 A HA 0.971 5.291 4.320 0.000 0.000 0.290 268 A C -0.524 176.958 177.584 -0.170 0.000 1.101 268 A CA -0.031 51.898 52.037 -0.180 0.000 0.674 268 A CB 1.894 20.802 19.000 -0.154 0.000 1.277 268 A HN 1.391 nan 8.150 nan 0.000 0.419 269 Q N 0.077 119.798 119.800 -0.131 0.000 2.309 269 Q HA 0.725 5.065 4.340 0.000 0.000 0.273 269 Q C -1.763 174.176 176.000 -0.102 0.000 1.040 269 Q CA -0.376 55.362 55.803 -0.109 0.000 0.834 269 Q CB 2.097 30.778 28.738 -0.095 0.000 1.345 269 Q HN 0.805 nan 8.270 nan 0.000 0.414 270 M N 2.222 121.772 119.600 -0.084 0.000 2.518 270 M HA 0.602 5.082 4.480 0.000 0.000 0.300 270 M C -1.088 175.044 176.300 -0.281 0.000 1.175 270 M CA -0.679 54.510 55.300 -0.186 0.000 0.890 270 M CB 2.719 35.252 32.600 -0.112 0.000 1.710 270 M HN 0.407 nan 8.290 nan 0.000 0.453 271 R N 1.273 121.467 120.500 -0.509 0.000 2.711 271 R HA 0.826 5.166 4.340 0.000 0.000 0.284 271 R C -1.738 174.111 176.300 -0.751 0.000 0.968 271 R CA -0.614 55.233 56.100 -0.422 0.000 0.924 271 R CB 1.936 32.108 30.300 -0.214 0.000 1.162 271 R HN 0.463 nan 8.270 nan 0.000 0.465 272 F N -0.336 119.640 119.950 0.043 0.000 2.573 272 F HA 0.254 4.781 4.527 0.000 0.000 0.316 272 F C 0.284 176.104 175.800 0.034 0.000 1.148 272 F CA -0.763 57.270 58.000 0.055 0.000 0.940 272 F CB 2.295 41.300 39.000 0.008 0.000 1.214 272 F HN 0.342 nan 8.300 nan 0.000 0.448 273 S N 2.710 118.535 115.700 0.208 0.000 2.548 273 S HA 0.479 4.949 4.470 0.000 0.000 0.277 273 S C 0.493 175.159 174.600 0.110 0.000 1.315 273 S CA -0.344 57.932 58.200 0.128 0.000 1.050 273 S CB 0.449 63.706 63.200 0.096 0.000 0.918 273 S HN 0.697 nan 8.310 nan 0.000 0.497 274 L N 4.039 125.314 121.223 0.086 0.000 2.766 274 L HA 0.322 4.662 4.340 0.000 0.000 0.242 274 L C 1.066 177.979 176.870 0.071 0.000 1.136 274 L CA -0.192 54.686 54.840 0.063 0.000 0.933 274 L CB 0.005 42.108 42.059 0.074 0.000 1.241 274 L HN 0.489 nan 8.230 nan 0.000 0.522 275 R N 1.541 122.087 120.500 0.076 0.000 2.679 275 R HA 0.024 4.364 4.340 0.000 0.000 0.268 275 R C 0.192 176.556 176.300 0.106 0.000 1.044 275 R CA -0.043 56.104 56.100 0.080 0.000 1.105 275 R CB 0.053 30.390 30.300 0.062 0.000 0.989 275 R HN 0.210 nan 8.270 nan 0.000 0.447 276 N N 2.366 121.132 118.700 0.111 0.000 2.705 276 N HA -0.237 4.503 4.740 0.000 0.000 0.255 276 N C -0.844 174.798 175.510 0.220 0.000 1.008 276 N CA 1.328 54.465 53.050 0.145 0.000 0.742 276 N CB -1.323 37.254 38.487 0.150 0.000 0.906 276 N HN 0.799 nan 8.380 nan 0.000 0.541 277 N N -2.227 116.582 118.700 0.182 0.000 2.753 277 N HA -0.239 4.501 4.740 0.000 0.000 0.251 277 N C -0.059 175.569 175.510 0.198 0.000 1.097 277 N CA 1.212 54.386 53.050 0.206 0.000 0.786 277 N CB -0.825 37.798 38.487 0.227 0.000 1.137 277 N HN 0.580 nan 8.380 nan 0.000 0.566 278 R N 0.505 121.064 120.500 0.097 0.000 2.298 278 R HA 0.399 4.739 4.340 0.000 0.000 0.310 278 R C -0.684 175.511 176.300 -0.175 0.000 1.068 278 R CA -0.474 55.553 56.100 -0.122 0.000 0.957 278 R CB 0.408 30.677 30.300 -0.052 0.000 1.003 278 R HN 0.166 nan 8.270 nan 0.000 0.454 279 L N 7.357 128.386 121.223 -0.323 0.000 2.319 279 L HA 0.441 4.781 4.340 0.000 0.000 0.281 279 L C -2.221 174.253 176.870 -0.661 0.000 1.005 279 L CA -2.158 52.434 54.840 -0.414 0.000 0.828 279 L CB 1.850 43.620 42.059 -0.481 0.000 1.227 279 L HN 0.503 nan 8.230 nan 0.000 0.415 280 P HA 0.072 nan 4.420 nan 0.000 0.226 280 P C -0.555 176.034 177.300 -1.186 0.000 1.783 280 P CA 0.124 62.278 63.100 -1.577 0.000 0.980 280 P CB -0.204 30.816 31.700 -1.133 0.000 1.967 281 L N 2.320 123.011 121.223 -0.888 0.000 2.278 281 L HA 0.249 4.590 4.340 0.000 0.000 0.287 281 L C 0.971 177.772 176.870 -0.115 0.000 1.072 281 L CA -0.812 53.717 54.840 -0.519 0.000 0.819 281 L CB 0.777 42.393 42.059 -0.738 0.000 1.176 281 L HN 0.064 nan 8.230 nan 0.000 0.435 282 L N 3.423 124.634 121.223 -0.021 0.000 2.485 282 L HA 0.010 4.350 4.340 0.000 0.000 0.275 282 L C 1.481 178.558 176.870 0.346 0.000 1.207 282 L CA 0.120 55.083 54.840 0.204 0.000 0.855 282 L CB 0.870 42.926 42.059 -0.005 0.000 1.114 282 L HN 0.711 nan 8.230 nan 0.000 0.485 283 T N -4.470 110.288 114.554 0.339 0.000 3.014 283 T HA -0.057 4.293 4.350 0.000 0.000 0.250 283 T C 1.514 176.396 174.700 0.303 0.000 1.060 283 T CA 0.496 62.747 62.100 0.252 0.000 1.040 283 T CB -0.085 68.894 68.868 0.185 0.000 0.971 283 T HN 0.751 nan 8.240 nan 0.000 0.497 284 T N -0.839 113.893 114.554 0.297 0.000 3.055 284 T HA 0.191 4.541 4.350 0.000 0.000 0.265 284 T C 0.534 175.353 174.700 0.197 0.000 1.111 284 T CA 0.228 62.483 62.100 0.258 0.000 1.118 284 T CB -0.131 68.830 68.868 0.156 0.000 0.909 284 T HN 0.473 nan 8.240 nan 0.000 0.501 285 K N 0.984 121.500 120.400 0.194 0.000 2.588 285 K HA 0.355 4.675 4.320 0.000 0.000 0.250 285 K C -0.786 175.919 176.600 0.175 0.000 0.972 285 K CA -0.816 55.566 56.287 0.160 0.000 0.821 285 K CB 1.852 34.438 32.500 0.144 0.000 1.249 285 K HN 0.174 nan 8.250 nan 0.000 0.442 286 R N 3.126 123.721 120.500 0.159 0.000 2.538 286 R HA 0.086 4.426 4.340 0.000 0.000 0.282 286 R C -0.867 175.591 176.300 0.263 0.000 1.009 286 R CA -0.098 56.134 56.100 0.219 0.000 1.063 286 R CB 0.399 30.790 30.300 0.152 0.000 0.945 286 R HN 0.267 nan 8.270 nan 0.000 0.414 287 V N 5.910 126.018 119.914 0.324 0.000 2.539 287 V HA 0.151 4.271 4.120 0.000 0.000 0.292 287 V C 0.082 176.349 176.094 0.287 0.000 1.045 287 V CA -0.654 61.787 62.300 0.236 0.000 0.945 287 V CB 1.081 32.957 31.823 0.089 0.000 0.993 287 V HN 0.674 nan 8.190 nan 0.000 0.464 288 F N 5.382 125.400 119.950 0.112 0.000 2.685 288 F HA 0.116 4.643 4.527 0.000 0.000 0.349 288 F C 0.997 176.770 175.800 -0.045 0.000 1.294 288 F CA -0.826 57.228 58.000 0.090 0.000 1.201 288 F CB -0.245 38.849 39.000 0.156 0.000 1.615 288 F HN 0.809 nan 8.300 nan 0.000 0.674 289 W N 5.363 126.471 121.300 -0.320 0.000 2.355 289 W HA -0.219 4.442 4.660 0.000 0.000 0.309 289 W C 1.866 178.030 176.519 -0.592 0.000 1.206 289 W CA 1.515 58.574 57.345 -0.476 0.000 1.284 289 W CB -0.246 28.991 29.460 -0.372 0.000 1.145 289 W HN 0.513 nan 8.180 nan 0.000 0.502 290 R N 0.457 120.489 120.500 -0.780 0.000 2.103 290 R HA -0.167 4.173 4.340 0.000 0.000 0.242 290 R C 2.568 178.250 176.300 -1.031 0.000 1.142 290 R CA 2.357 57.947 56.100 -0.849 0.000 0.960 290 R CB -1.059 28.949 30.300 -0.486 0.000 0.858 290 R HN 0.286 nan 8.270 nan 0.000 0.439 291 G N -0.359 107.528 108.800 -1.522 0.000 2.402 291 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 291 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 291 G C 1.414 176.004 174.900 -0.518 0.000 1.162 291 G CA 0.789 45.377 45.100 -0.853 0.000 0.777 291 G HN 0.219 nan 8.290 nan 0.000 0.539 292 V N 0.313 119.671 119.914 -0.926 0.000 2.252 292 V HA -0.268 3.852 4.120 0.000 0.000 0.249 292 V C 2.974 178.576 176.094 -0.820 0.000 1.056 292 V CA 1.928 63.605 62.300 -1.038 0.000 1.022 292 V CB -0.839 30.286 31.823 -1.163 0.000 0.641 292 V HN 0.576 nan 8.190 nan 0.000 0.445 293 C N 0.075 118.652 119.300 -1.205 0.000 2.432 293 C HA -0.135 4.325 4.460 0.000 0.000 0.277 293 C C 2.818 177.505 174.990 -0.505 0.000 1.249 293 C CA 1.208 59.639 59.018 -0.978 0.000 1.725 293 C CB -1.065 25.948 27.740 -1.211 0.000 2.028 293 C HN 0.607 nan 8.230 nan 0.000 0.477 294 E N 0.259 120.179 120.200 -0.468 0.000 2.106 294 E HA -0.187 4.163 4.350 0.000 0.000 0.192 294 E C 2.117 178.574 176.600 -0.239 0.000 0.984 294 E CA 1.118 57.342 56.400 -0.293 0.000 0.806 294 E CB -0.539 28.985 29.700 -0.293 0.000 0.750 294 E HN 0.764 nan 8.360 nan 0.000 0.458 295 E N 0.476 120.502 120.200 -0.290 0.000 2.076 295 E HA -0.124 4.226 4.350 0.000 0.000 0.190 295 E C 2.263 178.559 176.600 -0.507 0.000 0.979 295 E CA 0.232 56.405 56.400 -0.377 0.000 0.807 295 E CB 0.043 29.590 29.700 -0.256 0.000 0.761 295 E HN 0.069 nan 8.360 nan 0.000 0.454 296 L N 0.830 121.897 121.223 -0.261 0.000 2.017 296 L HA -0.200 4.140 4.340 0.000 0.000 0.208 296 L C 2.172 179.072 176.870 0.052 0.000 1.073 296 L CA 1.204 56.036 54.840 -0.014 0.000 0.745 296 L CB -0.336 41.739 42.059 0.027 0.000 0.894 296 L HN 0.169 nan 8.230 nan 0.000 0.432 297 L N -1.401 119.823 121.223 0.001 0.000 2.042 297 L HA -0.228 4.112 4.340 0.000 0.000 0.210 297 L C 2.217 179.144 176.870 0.096 0.000 1.076 297 L CA 1.788 56.668 54.840 0.067 0.000 0.749 297 L CB -1.716 40.373 42.059 0.051 0.000 0.893 297 L HN 0.567 nan 8.230 nan 0.000 0.432 298 W N -0.385 120.809 121.300 -0.176 0.000 2.358 298 W HA -0.259 4.401 4.660 0.000 0.000 0.303 298 W C 2.374 178.815 176.519 -0.130 0.000 1.208 298 W CA 1.329 58.558 57.345 -0.194 0.000 1.274 298 W CB -0.300 28.960 29.460 -0.333 0.000 1.138 298 W HN 0.058 nan 8.180 nan 0.000 0.515 299 F N 0.135 120.031 119.950 -0.091 0.000 2.051 299 F HA -0.207 4.320 4.527 0.000 0.000 0.296 299 F C 2.471 178.093 175.800 -0.298 0.000 1.122 299 F CA 1.398 59.127 58.000 -0.452 0.000 1.201 299 F CB -1.636 36.987 39.000 -0.629 0.000 0.978 299 F HN -0.198 nan 8.300 nan 0.000 0.472 300 L N -0.356 120.993 121.223 0.210 0.000 2.089 300 L HA -0.276 4.064 4.340 0.000 0.000 0.213 300 L C 2.479 179.399 176.870 0.084 0.000 1.079 300 L CA 1.463 56.439 54.840 0.226 0.000 0.758 300 L CB -0.430 41.750 42.059 0.202 0.000 0.891 300 L HN 0.126 nan 8.230 nan 0.000 0.433 301 R N -0.452 120.059 120.500 0.018 0.000 2.339 301 R HA -0.012 4.328 4.340 0.000 0.000 0.199 301 R C 1.179 177.442 176.300 -0.062 0.000 1.018 301 R CA 0.585 56.678 56.100 -0.012 0.000 1.036 301 R CB -0.102 30.198 30.300 -0.001 0.000 0.899 301 R HN 0.531 nan 8.270 nan 0.000 0.473 302 G N 1.666 110.389 108.800 -0.129 0.000 2.176 302 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 302 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 302 G C -0.271 174.526 174.900 -0.172 0.000 1.024 302 G CA 0.225 45.247 45.100 -0.131 0.000 0.755 302 G HN 0.371 nan 8.290 nan 0.000 0.507 303 E N -0.008 119.912 120.200 -0.467 0.000 2.313 303 E HA 0.587 4.937 4.350 0.000 0.000 0.276 303 E C 1.508 177.581 176.600 -0.879 0.000 1.031 303 E CA 0.499 56.537 56.400 -0.603 0.000 0.857 303 E CB 0.639 29.823 29.700 -0.861 0.000 1.040 303 E HN 0.424 nan 8.360 nan 0.000 0.408 304 T N 1.083 115.467 114.554 -0.283 0.000 3.058 304 T HA 0.102 4.452 4.350 0.000 0.000 0.278 304 T C -0.298 174.546 174.700 0.240 0.000 0.974 304 T CA -0.358 61.652 62.100 -0.150 0.000 0.893 304 T CB -0.130 68.644 68.868 -0.158 0.000 1.138 304 T HN 0.314 nan 8.240 nan 0.000 0.529 305 Y N 2.489 122.912 120.300 0.205 0.000 2.425 305 Y HA 0.711 5.261 4.550 0.000 0.000 0.347 305 Y C 1.285 177.347 175.900 0.269 0.000 0.976 305 Y CA -1.909 56.251 58.100 0.100 0.000 1.190 305 Y CB 0.920 39.375 38.460 -0.008 0.000 1.136 305 Y HN 0.204 nan 8.280 nan 0.000 0.517 306 A N 5.265 128.022 122.820 -0.105 0.000 2.014 306 A HA -0.106 4.214 4.320 0.000 0.000 0.218 306 A C 2.216 179.503 177.584 -0.496 0.000 1.163 306 A CA 1.262 53.084 52.037 -0.359 0.000 0.652 306 A CB -0.371 18.495 19.000 -0.223 0.000 0.808 306 A HN 0.818 nan 8.150 nan 0.000 0.449 307 K N 0.394 120.338 120.400 -0.760 0.000 2.218 307 K HA -0.174 4.146 4.320 0.000 0.000 0.205 307 K C 1.675 178.052 176.600 -0.372 0.000 1.046 307 K CA 1.585 57.496 56.287 -0.626 0.000 0.933 307 K CB -0.133 31.821 32.500 -0.909 0.000 0.728 307 K HN 0.462 nan 8.250 nan 0.000 0.454 308 K N -0.080 120.146 120.400 -0.290 0.000 2.280 308 K HA -0.129 4.191 4.320 0.000 0.000 0.202 308 K C 1.698 178.167 176.600 -0.217 0.000 1.047 308 K CA 0.727 56.955 56.287 -0.097 0.000 0.942 308 K CB 0.054 32.646 32.500 0.153 0.000 0.739 308 K HN 0.097 nan 8.250 nan 0.000 0.457 309 L N 0.146 121.118 121.223 -0.419 0.000 2.168 309 L HA 0.029 4.369 4.340 0.000 0.000 0.203 309 L C 2.393 179.068 176.870 -0.326 0.000 1.078 309 L CA 1.302 55.878 54.840 -0.440 0.000 0.780 309 L CB -0.911 40.753 42.059 -0.659 0.000 0.939 309 L HN -0.007 nan 8.230 nan 0.000 0.451 310 S N -0.316 115.209 115.700 -0.291 0.000 2.370 310 S HA -0.219 4.251 4.470 0.000 0.000 0.226 310 S C 1.645 176.143 174.600 -0.170 0.000 1.033 310 S CA 1.724 59.798 58.200 -0.209 0.000 1.011 310 S CB -0.193 62.959 63.200 -0.080 0.000 0.852 310 S HN 0.434 nan 8.310 nan 0.000 0.457 311 D N 0.976 121.296 120.400 -0.134 0.000 2.149 311 D HA -0.046 4.594 4.640 0.000 0.000 0.198 311 D C 1.460 177.711 176.300 -0.081 0.000 0.990 311 D CA 1.045 55.001 54.000 -0.075 0.000 0.839 311 D CB -0.184 40.586 40.800 -0.051 0.000 0.948 311 D HN 0.466 nan 8.370 nan 0.000 0.460 312 K N -0.081 120.247 120.400 -0.121 0.000 2.589 312 K HA 0.231 4.551 4.320 0.000 0.000 0.204 312 K C 0.864 177.387 176.600 -0.129 0.000 1.029 312 K CA 0.332 56.556 56.287 -0.106 0.000 1.177 312 K CB 0.388 32.822 32.500 -0.110 0.000 0.902 312 K HN 0.127 nan 8.250 nan 0.000 0.501 313 G N 1.055 109.738 108.800 -0.195 0.000 2.160 313 G HA2 -0.240 3.720 3.960 0.000 0.000 0.251 313 G HA3 -0.240 3.720 3.960 0.000 0.000 0.251 313 G C 0.014 174.682 174.900 -0.387 0.000 1.008 313 G CA 0.008 44.948 45.100 -0.267 0.000 0.724 313 G HN 0.186 nan 8.290 nan 0.000 0.514 314 V N 0.348 120.013 119.914 -0.416 0.000 2.311 314 V HA 0.462 4.582 4.120 0.000 0.000 0.275 314 V C 0.618 176.511 176.094 -0.335 0.000 1.022 314 V CA -0.479 61.691 62.300 -0.215 0.000 0.830 314 V CB 1.065 32.820 31.823 -0.114 0.000 1.012 314 V HN 0.453 nan 8.190 nan 0.000 0.452 315 H N 4.036 123.109 119.070 0.006 0.000 2.505 315 H HA 0.231 4.787 4.556 0.000 0.000 0.286 315 H C 1.884 177.162 175.328 -0.084 0.000 1.072 315 H CA -0.027 55.989 56.048 -0.055 0.000 1.141 315 H CB 0.324 30.043 29.762 -0.071 0.000 1.550 315 H HN 0.778 nan 8.280 nan 0.000 0.547 316 I N -2.428 118.133 120.570 -0.015 0.000 2.423 316 I HA -0.173 3.997 4.170 0.000 0.000 0.254 316 I C 0.892 176.806 176.117 -0.339 0.000 1.151 316 I CA 1.407 62.593 61.300 -0.191 0.000 1.421 316 I CB -0.114 37.720 38.000 -0.277 0.000 1.079 316 I HN 0.153 nan 8.210 nan 0.000 0.431 317 W N 1.336 122.526 121.300 -0.182 0.000 3.239 317 W HA 0.200 4.860 4.660 0.000 0.000 0.348 317 W C 1.526 177.956 176.519 -0.148 0.000 1.183 317 W CA -0.348 56.889 57.345 -0.179 0.000 1.819 317 W CB -0.025 29.285 29.460 -0.249 0.000 1.091 317 W HN 0.060 nan 8.180 nan 0.000 0.629 318 D N 0.437 120.861 120.400 0.041 0.000 2.117 318 D HA -0.192 4.448 4.640 0.000 0.000 0.197 318 D C 1.630 177.919 176.300 -0.019 0.000 0.987 318 D CA 1.603 55.617 54.000 0.023 0.000 0.829 318 D CB -0.038 40.777 40.800 0.026 0.000 0.961 318 D HN -0.009 nan 8.370 nan 0.000 0.460 319 D N -0.432 119.917 120.400 -0.085 0.000 2.183 319 D HA -0.021 4.619 4.640 0.000 0.000 0.203 319 D C 1.362 177.524 176.300 -0.229 0.000 0.969 319 D CA 0.537 54.461 54.000 -0.126 0.000 0.842 319 D CB -0.259 40.445 40.800 -0.160 0.000 0.957 319 D HN 0.325 nan 8.370 nan 0.000 0.484 320 N N -0.110 118.405 118.700 -0.309 0.000 2.463 320 N HA -0.014 4.726 4.740 0.000 0.000 0.181 320 N C 1.495 177.013 175.510 0.012 0.000 1.078 320 N CA 0.328 53.062 53.050 -0.527 0.000 0.902 320 N CB 0.491 38.778 38.487 -0.333 0.000 0.970 320 N HN 0.082 nan 8.380 nan 0.000 0.451 321 G N 0.582 109.441 108.800 0.099 0.000 3.126 321 G HA2 -0.024 3.936 3.960 0.000 0.000 0.224 321 G HA3 -0.024 3.936 3.960 0.000 0.000 0.224 321 G C 0.497 175.491 174.900 0.156 0.000 1.142 321 G CA -0.216 44.981 45.100 0.162 0.000 0.759 321 G HN 0.209 nan 8.290 nan 0.000 0.550 322 S N -0.300 115.491 115.700 0.151 0.000 2.592 322 S HA 0.299 4.769 4.470 0.000 0.000 0.271 322 S C 1.401 176.109 174.600 0.181 0.000 1.326 322 S CA -0.331 57.952 58.200 0.139 0.000 1.024 322 S CB 2.130 65.395 63.200 0.108 0.000 0.921 322 S HN 0.200 nan 8.310 nan 0.000 0.527 323 R N 2.046 122.627 120.500 0.134 0.000 2.096 323 R HA -0.143 4.197 4.340 0.000 0.000 0.240 323 R C 2.377 178.748 176.300 0.119 0.000 1.139 323 R CA 2.198 58.371 56.100 0.122 0.000 0.952 323 R CB -1.414 28.939 30.300 0.087 0.000 0.854 323 R HN 0.883 nan 8.270 nan 0.000 0.436 324 A N -0.144 122.744 122.820 0.114 0.000 1.884 324 A HA -0.247 4.073 4.320 0.000 0.000 0.219 324 A C 2.228 179.893 177.584 0.135 0.000 1.197 324 A CA 1.881 53.982 52.037 0.107 0.000 0.637 324 A CB -1.055 18.008 19.000 0.105 0.000 0.827 324 A HN 0.555 nan 8.150 nan 0.000 0.450 325 F N 0.090 120.072 119.950 0.054 0.000 2.128 325 F HA -0.018 4.509 4.527 0.000 0.000 0.295 325 F C 1.975 177.821 175.800 0.077 0.000 1.100 325 F CA 1.529 59.567 58.000 0.063 0.000 1.260 325 F CB -0.226 38.819 39.000 0.075 0.000 1.009 325 F HN 0.131 nan 8.300 nan 0.000 0.476 326 L N 0.014 121.366 121.223 0.215 0.000 2.079 326 L HA -0.245 4.095 4.340 0.000 0.000 0.210 326 L C 2.077 178.943 176.870 -0.006 0.000 1.081 326 L CA 1.435 56.362 54.840 0.145 0.000 0.752 326 L CB -0.829 41.381 42.059 0.252 0.000 0.896 326 L HN 0.088 nan 8.230 nan 0.000 0.433 327 D N -0.302 120.097 120.400 -0.002 0.000 2.097 327 D HA -0.166 4.474 4.640 0.000 0.000 0.195 327 D C 2.357 178.599 176.300 -0.098 0.000 0.989 327 D CA 1.760 55.738 54.000 -0.036 0.000 0.827 327 D CB -0.221 40.575 40.800 -0.006 0.000 0.966 327 D HN 0.334 nan 8.370 nan 0.000 0.456 328 S N -0.345 115.262 115.700 -0.154 0.000 2.547 328 S HA -0.033 4.437 4.470 0.000 0.000 0.235 328 S C 1.550 175.987 174.600 -0.272 0.000 0.980 328 S CA 0.455 58.533 58.200 -0.203 0.000 0.941 328 S CB 0.046 63.111 63.200 -0.224 0.000 0.763 328 S HN 0.084 nan 8.310 nan 0.000 0.532 329 R N 0.321 120.640 120.500 -0.301 0.000 2.432 329 R HA 0.283 4.623 4.340 0.000 0.000 0.260 329 R C 1.466 177.681 176.300 -0.142 0.000 0.935 329 R CA 0.491 56.447 56.100 -0.239 0.000 1.080 329 R CB -0.075 30.062 30.300 -0.270 0.000 1.155 329 R HN 0.582 nan 8.270 nan 0.000 0.531 330 G N 1.467 110.191 108.800 -0.126 0.000 2.168 330 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 330 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 330 G C 0.347 175.168 174.900 -0.132 0.000 0.977 330 G CA 0.150 45.186 45.100 -0.106 0.000 0.659 330 G HN 0.319 nan 8.290 nan 0.000 0.533 331 L N 2.230 123.364 121.223 -0.147 0.000 2.583 331 L HA 0.265 4.605 4.340 0.000 0.000 0.239 331 L C 2.104 178.876 176.870 -0.164 0.000 1.347 331 L CA 0.422 55.101 54.840 -0.267 0.000 1.246 331 L CB -0.256 41.658 42.059 -0.241 0.000 1.496 331 L HN 0.351 nan 8.230 nan 0.000 0.413 332 T N -4.628 109.857 114.554 -0.116 0.000 3.118 332 T HA -0.040 4.310 4.350 0.000 0.000 0.260 332 T C 1.203 175.903 174.700 -0.001 0.000 1.139 332 T CA 0.571 62.650 62.100 -0.036 0.000 1.085 332 T CB 0.061 68.909 68.868 -0.032 0.000 0.934 332 T HN 0.472 nan 8.240 nan 0.000 0.518 333 E N -0.421 119.760 120.200 -0.032 0.000 2.481 333 E HA 0.151 4.501 4.350 0.000 0.000 0.198 333 E C -0.692 176.066 176.600 0.263 0.000 1.027 333 E CA -0.371 56.075 56.400 0.077 0.000 0.900 333 E CB 0.328 30.062 29.700 0.056 0.000 0.993 333 E HN 0.473 nan 8.360 nan 0.000 0.482 334 Y N 2.057 122.461 120.300 0.173 0.000 2.377 334 Y HA 0.085 4.635 4.550 0.000 0.000 0.330 334 Y C 0.806 176.785 175.900 0.132 0.000 1.108 334 Y CA -1.179 57.045 58.100 0.207 0.000 1.308 334 Y CB 0.172 38.754 38.460 0.203 0.000 1.216 334 Y HN -0.031 nan 8.280 nan 0.000 0.518 335 E N 2.364 122.717 120.200 0.256 0.000 2.413 335 E HA -0.052 4.299 4.350 0.000 0.000 0.263 335 E C -0.322 176.398 176.600 0.200 0.000 1.015 335 E CA -0.336 56.158 56.400 0.156 0.000 0.916 335 E CB 0.518 30.273 29.700 0.093 0.000 0.947 335 E HN 0.700 nan 8.360 nan 0.000 0.440 336 E N 3.882 124.184 120.200 0.171 0.000 2.558 336 E HA -0.155 4.195 4.350 0.000 0.000 0.255 336 E C 0.176 176.878 176.600 0.169 0.000 0.968 336 E CA 0.316 56.813 56.400 0.161 0.000 0.939 336 E CB 0.234 30.005 29.700 0.119 0.000 0.921 336 E HN 0.586 nan 8.360 nan 0.000 0.477 337 M N 1.164 120.843 119.600 0.131 0.000 2.995 337 M HA -0.213 4.267 4.480 0.000 0.000 0.207 337 M C -0.352 176.011 176.300 0.104 0.000 0.593 337 M CA 0.680 56.006 55.300 0.042 0.000 0.791 337 M CB -1.937 30.550 32.600 -0.188 0.000 2.827 337 M HN 0.606 nan 8.290 nan 0.000 0.293 338 D N 2.019 122.516 120.400 0.161 0.000 2.346 338 D HA 0.393 5.033 4.640 0.000 0.000 0.260 338 D C 0.881 177.133 176.300 -0.080 0.000 1.252 338 D CA 0.154 54.184 54.000 0.049 0.000 0.895 338 D CB 0.457 41.278 40.800 0.035 0.000 1.097 338 D HN 0.462 nan 8.370 nan 0.000 0.489 339 L N 3.148 124.312 121.223 -0.099 0.000 2.607 339 L HA 0.283 4.623 4.340 0.000 0.000 0.228 339 L C 1.481 178.198 176.870 -0.254 0.000 1.123 339 L CA 0.124 54.925 54.840 -0.064 0.000 0.890 339 L CB -0.436 41.618 42.059 -0.009 0.000 1.103 339 L HN 0.652 nan 8.230 nan 0.000 0.468 340 G N 1.319 109.706 108.800 -0.689 0.000 2.725 340 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 340 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 340 G C -2.536 171.615 174.900 -1.249 0.000 1.357 340 G CA -0.582 43.906 45.100 -1.020 0.000 0.866 340 G HN 0.029 nan 8.290 nan 0.000 0.548 341 P HA 0.322 nan 4.420 nan 0.000 0.231 341 P C 0.705 177.704 177.300 -0.501 0.000 1.756 341 P CA 0.521 62.895 63.100 -1.210 0.000 0.990 341 P CB -0.485 30.584 31.700 -1.050 0.000 1.973 342 V N -1.812 117.863 119.914 -0.397 0.000 3.036 342 V HA 0.215 4.335 4.120 0.000 0.000 0.308 342 V C 1.271 177.244 176.094 -0.202 0.000 1.070 342 V CA -0.570 61.582 62.300 -0.247 0.000 1.056 342 V CB -0.361 31.394 31.823 -0.113 0.000 1.084 342 V HN 0.224 nan 8.190 nan 0.000 0.471 343 Y N 2.653 122.791 120.300 -0.270 0.000 2.187 343 Y HA -0.430 4.120 4.550 0.000 0.000 0.373 343 Y C 2.501 177.878 175.900 -0.873 0.000 0.855 343 Y CA 3.096 60.833 58.100 -0.605 0.000 2.485 343 Y CB -2.090 35.741 38.460 -1.049 0.000 0.807 343 Y HN 0.839 nan 8.280 nan 0.000 0.678 344 G N -1.325 106.999 108.800 -0.793 0.000 2.505 344 G HA2 -0.338 3.622 3.960 0.000 0.000 0.220 344 G HA3 -0.338 3.622 3.960 0.000 0.000 0.220 344 G C 1.445 176.210 174.900 -0.225 0.000 1.145 344 G CA 1.276 45.984 45.100 -0.653 0.000 0.761 344 G HN 0.493 nan 8.290 nan 0.000 0.571 345 F N 1.113 120.895 119.950 -0.280 0.000 2.126 345 F HA -0.120 4.407 4.527 0.000 0.000 0.299 345 F C 2.916 178.707 175.800 -0.014 0.000 1.096 345 F CA 1.960 59.884 58.000 -0.128 0.000 1.255 345 F CB 0.086 38.937 39.000 -0.249 0.000 0.997 345 F HN 0.094 nan 8.300 nan 0.000 0.479 346 Q N -0.801 119.111 119.800 0.186 0.000 2.172 346 Q HA -0.175 4.166 4.340 0.000 0.000 0.200 346 Q C 2.026 178.287 176.000 0.435 0.000 0.964 346 Q CA 1.225 57.207 55.803 0.299 0.000 0.855 346 Q CB -0.833 28.109 28.738 0.340 0.000 0.918 346 Q HN 0.526 nan 8.270 nan 0.000 0.444 347 W N 1.247 122.574 121.300 0.044 0.000 2.379 347 W HA -0.073 4.588 4.660 0.000 0.000 0.307 347 W C 1.969 178.381 176.519 -0.178 0.000 1.200 347 W CA 0.724 58.019 57.345 -0.084 0.000 1.297 347 W CB -0.277 29.052 29.460 -0.218 0.000 1.140 347 W HN 0.133 nan 8.180 nan 0.000 0.507 348 R N -1.618 118.849 120.500 -0.055 0.000 2.282 348 R HA 0.086 4.426 4.340 0.000 0.000 0.195 348 R C 0.122 176.022 176.300 -0.666 0.000 0.909 348 R CA 0.687 56.552 56.100 -0.391 0.000 1.039 348 R CB -0.400 29.562 30.300 -0.563 0.000 1.015 348 R HN 0.262 nan 8.270 nan 0.000 0.513 349 H N -0.709 118.198 119.070 -0.270 0.000 2.901 349 H HA 0.145 4.701 4.556 0.000 0.000 0.227 349 H C -0.803 174.367 175.328 -0.264 0.000 1.390 349 H CA -0.978 54.811 56.048 -0.432 0.000 1.120 349 H CB -0.442 28.664 29.762 -1.093 0.000 2.131 349 H HN -0.054 nan 8.280 nan 0.000 0.549 350 F N 1.840 121.764 119.950 -0.043 0.000 2.623 350 F HA 0.255 4.782 4.527 0.000 0.000 0.383 350 F C 1.541 177.392 175.800 0.085 0.000 1.077 350 F CA 1.999 60.034 58.000 0.059 0.000 1.268 350 F CB 0.569 39.621 39.000 0.087 0.000 1.053 350 F HN 0.591 nan 8.300 nan 0.000 0.571 351 G N 3.557 112.034 108.800 -0.539 0.000 2.184 351 G HA2 -0.218 3.742 3.960 0.000 0.000 0.264 351 G HA3 -0.218 3.742 3.960 0.000 0.000 0.264 351 G C 0.283 175.183 174.900 0.001 0.000 0.975 351 G CA 0.088 45.013 45.100 -0.292 0.000 0.642 351 G HN 1.380 nan 8.290 nan 0.000 0.536 352 A N 0.273 123.154 122.820 0.102 0.000 2.477 352 A HA 0.737 5.057 4.320 0.000 0.000 0.246 352 A C 1.043 178.794 177.584 0.279 0.000 1.078 352 A CA 0.971 53.127 52.037 0.197 0.000 0.770 352 A CB 0.373 19.475 19.000 0.170 0.000 1.011 352 A HN 2.107 nan 8.150 nan 0.000 0.494 353 A N 1.952 124.897 122.820 0.208 0.000 2.492 353 A HA 0.425 4.746 4.320 0.000 0.000 0.254 353 A C -0.316 177.421 177.584 0.255 0.000 1.091 353 A CA 0.116 52.253 52.037 0.167 0.000 0.768 353 A CB -0.295 18.762 19.000 0.095 0.000 1.028 353 A HN 0.895 nan 8.150 nan 0.000 0.498 354 Y N 2.486 122.779 120.300 -0.013 0.000 2.323 354 Y HA 0.414 4.964 4.550 0.000 0.000 0.331 354 Y C 1.441 177.327 175.900 -0.024 0.000 1.092 354 Y CA 0.675 58.707 58.100 -0.113 0.000 1.150 354 Y CB 1.638 39.830 38.460 -0.446 0.000 1.200 354 Y HN 0.855 nan 8.280 nan 0.000 0.472 355 T N 0.755 115.011 114.554 -0.497 0.000 3.393 355 T HA 0.327 4.677 4.350 0.000 0.000 0.231 355 T C -0.269 173.939 174.700 -0.820 0.000 0.983 355 T CA 0.136 61.930 62.100 -0.510 0.000 1.272 355 T CB 0.113 68.747 68.868 -0.389 0.000 1.214 355 T HN 0.538 nan 8.240 nan 0.000 0.368 356 H N 0.172 118.944 119.070 -0.497 0.000 2.985 356 H HA 0.408 4.964 4.556 0.000 0.000 0.360 356 H C 0.898 176.004 175.328 -0.369 0.000 1.221 356 H CA -0.089 55.745 56.048 -0.357 0.000 1.121 356 H CB 1.509 31.168 29.762 -0.173 0.000 1.854 356 H HN 0.646 nan 8.280 nan 0.000 0.551 357 H N 0.059 119.124 119.070 -0.008 0.000 2.352 357 H HA -0.130 4.426 4.556 0.000 0.000 0.299 357 H C 0.840 176.198 175.328 0.049 0.000 1.097 357 H CA 1.956 58.053 56.048 0.081 0.000 1.311 357 H CB 0.148 29.930 29.762 0.034 0.000 1.377 357 H HN 0.511 nan 8.280 nan 0.000 0.504 358 D N 1.309 121.211 120.400 -0.831 0.000 2.349 358 D HA 0.117 4.757 4.640 0.000 0.000 0.224 358 D C 0.826 176.938 176.300 -0.313 0.000 1.029 358 D CA 0.390 54.047 54.000 -0.571 0.000 0.879 358 D CB -0.401 39.964 40.800 -0.724 0.000 0.906 358 D HN 0.616 nan 8.370 nan 0.000 0.528 359 A N 0.532 123.171 122.820 -0.303 0.000 2.346 359 A HA 0.157 4.477 4.320 0.000 0.000 0.252 359 A C 0.306 177.584 177.584 -0.511 0.000 1.089 359 A CA -0.500 51.278 52.037 -0.432 0.000 0.797 359 A CB 0.068 18.703 19.000 -0.609 0.000 1.047 359 A HN 0.320 nan 8.150 nan 0.000 0.494 360 N N -0.080 118.309 118.700 -0.519 0.000 2.444 360 N HA 0.301 5.041 4.740 0.000 0.000 0.271 360 N C -1.036 174.087 175.510 -0.645 0.000 1.069 360 N CA -0.103 52.691 53.050 -0.426 0.000 0.965 360 N CB 0.340 38.664 38.487 -0.272 0.000 1.092 360 N HN 0.600 nan 8.380 nan 0.000 0.476 361 Y N 0.738 120.872 120.300 -0.276 0.000 2.641 361 Y HA 0.217 4.767 4.550 0.000 0.000 0.248 361 Y C -0.316 175.284 175.900 -0.501 0.000 1.170 361 Y CA -0.667 57.173 58.100 -0.433 0.000 1.201 361 Y CB 0.347 38.410 38.460 -0.662 0.000 1.232 361 Y HN 0.448 nan 8.280 nan 0.000 0.537 362 D N 1.065 121.256 120.400 -0.348 0.000 2.487 362 D HA 0.156 4.796 4.640 0.000 0.000 0.243 362 D C 1.266 177.131 176.300 -0.725 0.000 1.154 362 D CA 1.595 55.179 54.000 -0.694 0.000 0.876 362 D CB 0.866 41.097 40.800 -0.947 0.000 1.161 362 D HN 0.580 nan 8.370 nan 0.000 0.478 363 G N 2.773 111.172 108.800 -0.669 0.000 2.305 363 G HA2 -0.310 3.650 3.960 0.000 0.000 0.287 363 G HA3 -0.310 3.650 3.960 0.000 0.000 0.287 363 G C 0.122 175.020 174.900 -0.003 0.000 1.036 363 G CA 0.173 45.193 45.100 -0.133 0.000 0.887 363 G HN 0.567 nan 8.290 nan 0.000 0.505 364 Q N -0.912 118.907 119.800 0.032 0.000 2.353 364 Q HA 0.593 4.933 4.340 0.000 0.000 0.268 364 Q C 0.665 176.735 176.000 0.118 0.000 1.045 364 Q CA -0.079 55.761 55.803 0.060 0.000 0.811 364 Q CB 2.111 30.866 28.738 0.028 0.000 1.305 364 Q HN 1.600 nan 8.270 nan 0.000 0.447 365 G N 0.191 109.055 108.800 0.106 0.000 2.750 365 G HA2 -0.222 3.738 3.960 0.000 0.000 0.228 365 G HA3 -0.222 3.738 3.960 0.000 0.000 0.228 365 G C -0.726 174.255 174.900 0.135 0.000 1.367 365 G CA -0.579 44.597 45.100 0.126 0.000 0.871 365 G HN 0.518 nan 8.290 nan 0.000 0.560 366 V N 0.550 120.571 119.914 0.179 0.000 2.465 366 V HA 0.462 4.582 4.120 0.000 0.000 0.279 366 V C 0.226 176.362 176.094 0.070 0.000 1.045 366 V CA -0.032 62.346 62.300 0.130 0.000 0.938 366 V CB 1.729 33.632 31.823 0.134 0.000 0.986 366 V HN 0.742 nan 8.190 nan 0.000 0.467 367 D N 3.612 124.025 120.400 0.021 0.000 2.500 367 D HA 0.207 4.847 4.640 0.000 0.000 0.219 367 D C 1.074 177.362 176.300 -0.021 0.000 1.137 367 D CA -0.017 53.959 54.000 -0.040 0.000 0.946 367 D CB 1.056 41.835 40.800 -0.035 0.000 1.022 367 D HN 0.623 nan 8.370 nan 0.000 0.518 368 Q N 1.741 121.533 119.800 -0.013 0.000 2.079 368 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 368 Q C 1.699 177.672 176.000 -0.045 0.000 0.974 368 Q CA 0.891 56.695 55.803 0.002 0.000 0.840 368 Q CB 0.304 29.078 28.738 0.060 0.000 0.898 368 Q HN 0.447 nan 8.270 nan 0.000 0.430 369 I N 1.465 121.945 120.570 -0.150 0.000 2.118 369 I HA -0.319 3.851 4.170 0.000 0.000 0.241 369 I C 2.404 178.464 176.117 -0.095 0.000 1.070 369 I CA 1.630 62.821 61.300 -0.182 0.000 1.327 369 I CB -0.390 37.481 38.000 -0.214 0.000 1.034 369 I HN 0.098 nan 8.210 nan 0.000 0.405 370 K N 0.335 120.699 120.400 -0.060 0.000 2.063 370 K HA -0.226 4.094 4.320 0.000 0.000 0.208 370 K C 2.160 178.746 176.600 -0.024 0.000 1.048 370 K CA 1.649 57.919 56.287 -0.029 0.000 0.928 370 K CB -0.266 32.233 32.500 -0.001 0.000 0.713 370 K HN 0.334 nan 8.250 nan 0.000 0.442 371 A N 1.247 124.058 122.820 -0.014 0.000 1.865 371 A HA -0.192 4.128 4.320 0.000 0.000 0.217 371 A C 2.135 179.711 177.584 -0.013 0.000 1.191 371 A CA 1.883 53.918 52.037 -0.004 0.000 0.623 371 A CB -0.739 18.267 19.000 0.010 0.000 0.826 371 A HN 0.372 nan 8.150 nan 0.000 0.444 372 I N -0.439 120.123 120.570 -0.014 0.000 2.163 372 I HA -0.257 3.913 4.170 0.000 0.000 0.243 372 I C 2.385 178.443 176.117 -0.099 0.000 1.085 372 I CA 1.393 62.673 61.300 -0.033 0.000 1.347 372 I CB -0.385 37.612 38.000 -0.006 0.000 1.044 372 I HN 0.175 nan 8.210 nan 0.000 0.408 373 V N 0.560 120.406 119.914 -0.114 0.000 2.332 373 V HA -0.271 3.849 4.120 0.000 0.000 0.248 373 V C 2.504 178.554 176.094 -0.073 0.000 1.055 373 V CA 1.817 64.049 62.300 -0.113 0.000 1.038 373 V CB -0.644 31.126 31.823 -0.088 0.000 0.651 373 V HN 0.414 nan 8.190 nan 0.000 0.450 374 E N 0.050 120.222 120.200 -0.047 0.000 2.106 374 E HA -0.139 4.211 4.350 0.000 0.000 0.192 374 E C 2.340 178.921 176.600 -0.032 0.000 0.984 374 E CA 1.745 58.127 56.400 -0.031 0.000 0.806 374 E CB -0.697 28.993 29.700 -0.017 0.000 0.750 374 E HN 0.634 nan 8.360 nan 0.000 0.458 375 T N 1.946 116.482 114.554 -0.031 0.000 2.737 375 T HA -0.054 4.296 4.350 0.000 0.000 0.265 375 T C 2.187 176.866 174.700 -0.035 0.000 1.038 375 T CA 0.725 62.811 62.100 -0.024 0.000 1.144 375 T CB -0.268 68.594 68.868 -0.009 0.000 0.866 375 T HN 0.067 nan 8.240 nan 0.000 0.434 376 L N 0.526 121.717 121.223 -0.054 0.000 2.042 376 L HA -0.123 4.217 4.340 0.000 0.000 0.210 376 L C 2.667 179.504 176.870 -0.055 0.000 1.076 376 L CA 1.417 56.219 54.840 -0.063 0.000 0.749 376 L CB -0.470 41.526 42.059 -0.105 0.000 0.893 376 L HN 0.218 nan 8.230 nan 0.000 0.432 377 K N -0.823 119.546 120.400 -0.053 0.000 2.148 377 K HA -0.121 4.199 4.320 0.000 0.000 0.204 377 K C 2.054 178.633 176.600 -0.034 0.000 1.050 377 K CA 1.823 58.084 56.287 -0.043 0.000 0.942 377 K CB -0.071 32.404 32.500 -0.042 0.000 0.724 377 K HN 0.541 nan 8.250 nan 0.000 0.446 378 T N -2.096 112.439 114.554 -0.031 0.000 3.053 378 T HA 0.004 4.354 4.350 0.000 0.000 0.236 378 T C 0.775 175.460 174.700 -0.025 0.000 0.996 378 T CA 0.028 62.113 62.100 -0.025 0.000 1.185 378 T CB -0.108 68.748 68.868 -0.020 0.000 0.892 378 T HN -0.096 nan 8.240 nan 0.000 0.432 379 N N 2.800 121.485 118.700 -0.025 0.000 2.706 379 N HA 0.431 5.171 4.740 0.000 0.000 0.240 379 N C -2.500 172.990 175.510 -0.034 0.000 1.039 379 N CA -2.536 50.498 53.050 -0.026 0.000 0.888 379 N CB 1.785 40.261 38.487 -0.019 0.000 1.128 379 N HN 0.067 nan 8.380 nan 0.000 0.512 380 P HA 0.080 nan 4.420 nan 0.000 0.229 380 P C 0.100 177.345 177.300 -0.091 0.000 1.160 380 P CA 0.660 63.722 63.100 -0.063 0.000 0.777 380 P CB 0.496 32.156 31.700 -0.068 0.000 0.814 381 D N -0.722 119.632 120.400 -0.077 0.000 2.340 381 D HA -0.024 4.616 4.640 0.000 0.000 0.220 381 D C 0.221 176.488 176.300 -0.055 0.000 1.039 381 D CA 0.465 54.412 54.000 -0.089 0.000 0.866 381 D CB -0.475 40.287 40.800 -0.063 0.000 0.913 381 D HN 0.209 nan 8.370 nan 0.000 0.523 382 D N 0.171 120.552 120.400 -0.032 0.000 2.458 382 D HA 0.018 4.658 4.640 0.000 0.000 0.243 382 D C 0.846 177.156 176.300 0.016 0.000 1.146 382 D CA 0.147 54.144 54.000 -0.004 0.000 0.877 382 D CB 0.657 41.459 40.800 0.002 0.000 1.176 382 D HN -0.124 nan 8.370 nan 0.000 0.461 383 R N 2.347 122.863 120.500 0.025 0.000 2.359 383 R HA 0.192 4.532 4.340 0.000 0.000 0.231 383 R C 0.845 177.170 176.300 0.041 0.000 0.913 383 R CA 0.074 56.201 56.100 0.046 0.000 1.075 383 R CB 0.416 30.741 30.300 0.042 0.000 1.087 383 R HN 0.235 nan 8.270 nan 0.000 0.515 384 R N 0.144 120.665 120.500 0.035 0.000 2.393 384 R HA 0.242 4.582 4.340 0.000 0.000 0.244 384 R C 0.130 176.460 176.300 0.050 0.000 0.920 384 R CA 0.105 56.222 56.100 0.029 0.000 1.076 384 R CB 0.354 30.664 30.300 0.017 0.000 1.119 384 R HN 0.061 nan 8.270 nan 0.000 0.524 385 M N 2.261 121.909 119.600 0.081 0.000 3.254 385 M HA 0.181 4.661 4.480 0.000 0.000 0.257 385 M C -0.913 175.504 176.300 0.195 0.000 1.490 385 M CA 0.101 55.484 55.300 0.139 0.000 1.620 385 M CB -0.319 32.379 32.600 0.162 0.000 1.157 385 M HN 0.041 nan 8.290 nan 0.000 0.541 386 L N 0.059 121.366 121.223 0.140 0.000 2.506 386 L HA 0.875 5.215 4.340 0.000 0.000 0.257 386 L C -1.154 175.776 176.870 0.101 0.000 0.964 386 L CA -1.044 53.842 54.840 0.077 0.000 0.836 386 L CB 1.433 43.461 42.059 -0.051 0.000 1.384 386 L HN 0.316 nan 8.230 nan 0.000 0.410 387 F N -0.702 119.244 119.950 -0.008 0.000 2.575 387 F HA 0.981 5.508 4.527 0.000 0.000 0.330 387 F C -0.189 175.590 175.800 -0.035 0.000 1.056 387 F CA -0.490 57.479 58.000 -0.052 0.000 0.964 387 F CB 1.926 40.862 39.000 -0.106 0.000 1.258 387 F HN 0.809 nan 8.300 nan 0.000 0.484 388 T N -0.209 114.490 114.554 0.242 0.000 2.883 388 T HA 0.668 5.018 4.350 0.000 0.000 0.301 388 T C -0.352 174.658 174.700 0.516 0.000 1.158 388 T CA -0.068 62.179 62.100 0.246 0.000 1.007 388 T CB 1.575 70.537 68.868 0.158 0.000 1.186 388 T HN 1.170 nan 8.240 nan 0.000 0.499 389 A N 1.851 124.985 122.820 0.525 0.000 2.469 389 A HA 0.291 4.611 4.320 0.000 0.000 0.245 389 A C 0.558 178.360 177.584 0.363 0.000 1.221 389 A CA -0.516 51.813 52.037 0.486 0.000 0.946 389 A CB 0.085 19.324 19.000 0.397 0.000 1.049 389 A HN 0.794 nan 8.150 nan 0.000 0.529 390 W N 2.531 123.955 121.300 0.207 0.000 2.351 390 W HA 0.210 4.870 4.660 0.000 0.000 0.421 390 W C -0.572 176.074 176.519 0.213 0.000 1.000 390 W CA -0.227 57.207 57.345 0.150 0.000 1.610 390 W CB 0.134 29.661 29.460 0.111 0.000 1.700 390 W HN 0.255 nan 8.180 nan 0.000 0.351 391 N N 6.471 125.138 118.700 -0.055 0.000 2.707 391 N HA 0.181 4.921 4.740 0.000 0.000 0.235 391 N C -1.719 173.643 175.510 -0.248 0.000 1.028 391 N CA -2.108 50.908 53.050 -0.057 0.000 0.906 391 N CB 1.234 39.568 38.487 -0.256 0.000 1.131 391 N HN 0.047 nan 8.380 nan 0.000 0.509 392 P HA -0.176 nan 4.420 nan 0.000 0.220 392 P C 1.052 178.262 177.300 -0.150 0.000 1.155 392 P CA 1.444 64.429 63.100 -0.191 0.000 0.880 392 P CB 0.390 32.080 31.700 -0.016 0.000 0.790 393 S N -0.564 115.072 115.700 -0.108 0.000 2.356 393 S HA -0.137 4.333 4.470 0.000 0.000 0.223 393 S C 2.076 176.597 174.600 -0.133 0.000 1.032 393 S CA 1.473 59.615 58.200 -0.097 0.000 1.005 393 S CB -1.080 62.074 63.200 -0.076 0.000 0.867 393 S HN 0.200 nan 8.310 nan 0.000 0.449 394 A N 0.982 123.691 122.820 -0.185 0.000 2.016 394 A HA 0.127 4.447 4.320 0.000 0.000 0.217 394 A C 1.965 179.427 177.584 -0.204 0.000 1.162 394 A CA 0.593 52.513 52.037 -0.194 0.000 0.662 394 A CB -0.558 18.302 19.000 -0.234 0.000 0.812 394 A HN 0.325 nan 8.150 nan 0.000 0.450 395 L N 0.172 121.242 121.223 -0.255 0.000 2.010 395 L HA -0.183 4.157 4.340 0.000 0.000 0.219 395 L C -0.502 176.265 176.870 -0.172 0.000 1.077 395 L CA 2.720 57.390 54.840 -0.284 0.000 0.773 395 L CB -1.424 40.398 42.059 -0.396 0.000 0.892 395 L HN 0.228 nan 8.230 nan 0.000 0.436 396 P HA -0.122 nan 4.420 nan 0.000 0.222 396 P C 1.053 178.311 177.300 -0.071 0.000 1.147 396 P CA 1.071 64.119 63.100 -0.087 0.000 0.790 396 P CB 0.006 31.660 31.700 -0.078 0.000 0.780 397 R N -1.551 118.905 120.500 -0.074 0.000 2.310 397 R HA 0.243 4.583 4.340 0.000 0.000 0.202 397 R C 0.888 177.209 176.300 0.035 0.000 0.933 397 R CA 0.193 56.278 56.100 -0.025 0.000 1.054 397 R CB -0.604 29.681 30.300 -0.026 0.000 0.985 397 R HN 0.365 nan 8.270 nan 0.000 0.489 398 M N -0.557 119.027 119.600 -0.028 0.000 2.277 398 M HA 0.292 4.772 4.480 0.000 0.000 0.350 398 M C 1.331 177.705 176.300 0.125 0.000 1.180 398 M CA -0.331 54.963 55.300 -0.009 0.000 1.103 398 M CB 1.687 34.234 32.600 -0.088 0.000 1.577 398 M HN -0.069 nan 8.290 nan 0.000 0.459 399 A N 2.745 125.698 122.820 0.220 0.000 1.978 399 A HA 0.029 4.350 4.320 0.000 0.000 0.220 399 A C 0.501 178.351 177.584 0.442 0.000 1.170 399 A CA 1.521 53.794 52.037 0.393 0.000 0.636 399 A CB 0.013 19.293 19.000 0.466 0.000 0.810 399 A HN 0.640 nan 8.150 nan 0.000 0.448 400 L N -1.562 119.857 121.223 0.327 0.000 2.513 400 L HA 0.533 4.873 4.340 0.000 0.000 0.261 400 L C -2.949 174.018 176.870 0.160 0.000 0.945 400 L CA -1.910 53.113 54.840 0.306 0.000 0.848 400 L CB 2.021 44.322 42.059 0.404 0.000 1.334 400 L HN -0.158 nan 8.230 nan 0.000 0.407 401 P HA 0.298 nan 4.420 nan 0.000 0.271 401 P C -2.665 174.692 177.300 0.095 0.000 1.218 401 P CA -0.904 62.211 63.100 0.025 0.000 0.780 401 P CB -0.176 31.585 31.700 0.103 0.000 0.901 402 P HA 0.083 nan 4.420 nan 0.000 0.275 402 P C 0.020 177.500 177.300 0.301 0.000 1.227 402 P CA -0.056 62.954 63.100 -0.150 0.000 0.781 402 P CB 0.741 32.188 31.700 -0.421 0.000 0.906 403 C N 1.283 120.823 119.300 0.401 0.000 2.602 403 C HA -0.003 4.457 4.460 0.000 0.000 0.282 403 C C 1.310 176.541 174.990 0.402 0.000 1.313 403 C CA 0.592 59.854 59.018 0.406 0.000 1.699 403 C CB -1.772 26.248 27.740 0.466 0.000 2.124 403 C HN 0.704 nan 8.230 nan 0.000 0.509 404 H N 1.519 120.868 119.070 0.466 0.000 3.089 404 H HA 0.412 4.968 4.556 0.000 0.000 0.262 404 H C 0.341 175.973 175.328 0.507 0.000 1.160 404 H CA -0.369 55.910 56.048 0.385 0.000 1.482 404 H CB 0.007 29.998 29.762 0.382 0.000 1.511 404 H HN 0.390 nan 8.280 nan 0.000 0.483 405 L N 1.622 123.055 121.223 0.350 0.000 2.731 405 L HA 0.442 4.782 4.340 0.000 0.000 0.240 405 L C -0.202 176.816 176.870 0.246 0.000 1.120 405 L CA -0.127 54.918 54.840 0.342 0.000 0.913 405 L CB 0.307 42.580 42.059 0.357 0.000 1.213 405 L HN 0.582 nan 8.230 nan 0.000 0.515 406 L N 0.580 121.865 121.223 0.104 0.000 2.549 406 L HA 0.898 5.238 4.340 0.000 0.000 0.259 406 L C -1.820 174.853 176.870 -0.328 0.000 0.934 406 L CA -0.449 54.313 54.840 -0.129 0.000 0.865 406 L CB 1.892 43.898 42.059 -0.088 0.000 1.352 406 L HN 0.045 nan 8.230 nan 0.000 0.410 407 A N 3.919 126.324 122.820 -0.692 0.000 2.449 407 A HA 0.716 5.036 4.320 0.000 0.000 0.302 407 A C -1.626 175.573 177.584 -0.642 0.000 1.048 407 A CA -0.502 51.110 52.037 -0.709 0.000 0.708 407 A CB 2.114 20.613 19.000 -0.835 0.000 1.274 407 A HN 0.707 nan 8.150 nan 0.000 0.410 408 Q N 1.300 120.805 119.800 -0.492 0.000 2.353 408 Q HA 0.697 5.037 4.340 0.000 0.000 0.268 408 Q C -1.831 173.955 176.000 -0.357 0.000 1.045 408 Q CA -0.470 55.154 55.803 -0.298 0.000 0.811 408 Q CB 1.255 29.911 28.738 -0.138 0.000 1.305 408 Q HN 0.610 nan 8.270 nan 0.000 0.447 409 F N 2.021 122.002 119.950 0.051 0.000 2.450 409 F HA 0.566 5.093 4.527 0.000 0.000 0.328 409 F C -0.637 175.262 175.800 0.164 0.000 1.068 409 F CA -0.570 57.490 58.000 0.101 0.000 1.007 409 F CB 1.237 40.289 39.000 0.088 0.000 1.251 409 F HN 0.528 nan 8.300 nan 0.000 0.492 410 Y N 0.330 120.761 120.300 0.219 0.000 2.482 410 Y HA 0.647 5.197 4.550 0.000 0.000 0.334 410 Y C -1.973 173.990 175.900 0.105 0.000 1.091 410 Y CA -1.047 57.122 58.100 0.115 0.000 1.027 410 Y CB 1.497 39.995 38.460 0.063 0.000 1.306 410 Y HN 0.353 nan 8.280 nan 0.000 0.446 411 V N 5.210 124.926 119.914 -0.330 0.000 2.495 411 V HA 0.736 4.856 4.120 0.000 0.000 0.298 411 V C -1.106 174.774 176.094 -0.357 0.000 1.031 411 V CA -0.355 61.824 62.300 -0.202 0.000 0.871 411 V CB 1.748 33.494 31.823 -0.130 0.000 0.988 411 V HN 0.809 nan 8.190 nan 0.000 0.432 412 S N 3.237 118.887 115.700 -0.082 0.000 2.572 412 S HA 0.494 4.964 4.470 0.000 0.000 0.274 412 S C -0.373 174.244 174.600 0.028 0.000 1.150 412 S CA -0.901 57.289 58.200 -0.017 0.000 0.944 412 S CB 1.427 64.728 63.200 0.169 0.000 1.071 412 S HN 0.736 nan 8.310 nan 0.000 0.479 413 N N 1.478 120.183 118.700 0.009 0.000 2.714 413 N HA -0.195 4.546 4.740 0.000 0.000 0.252 413 N C 1.052 176.570 175.510 0.014 0.000 1.014 413 N CA 1.441 54.500 53.050 0.015 0.000 0.735 413 N CB -1.628 36.877 38.487 0.029 0.000 0.924 413 N HN 1.980 nan 8.380 nan 0.000 0.540 414 G N -0.980 107.821 108.800 0.001 0.000 2.180 414 G HA2 -0.347 3.613 3.960 0.000 0.000 0.263 414 G HA3 -0.347 3.613 3.960 0.000 0.000 0.263 414 G C -0.120 174.791 174.900 0.019 0.000 0.989 414 G CA 1.000 46.101 45.100 0.003 0.000 0.692 414 G HN 0.644 nan 8.290 nan 0.000 0.526 415 E N -0.929 119.292 120.200 0.036 0.000 2.191 415 E HA 0.602 4.952 4.350 0.000 0.000 0.274 415 E C -0.598 176.055 176.600 0.088 0.000 0.948 415 E CA -1.040 55.398 56.400 0.063 0.000 0.802 415 E CB 2.058 31.805 29.700 0.078 0.000 1.137 415 E HN 0.135 nan 8.360 nan 0.000 0.397 416 L N 2.145 123.431 121.223 0.105 0.000 2.262 416 L HA 0.288 4.628 4.340 0.000 0.000 0.288 416 L C -0.758 176.238 176.870 0.209 0.000 1.035 416 L CA 0.062 54.995 54.840 0.155 0.000 0.820 416 L CB 1.198 43.334 42.059 0.127 0.000 1.204 416 L HN 0.339 nan 8.230 nan 0.000 0.424 417 S N 3.453 119.313 115.700 0.266 0.000 2.654 417 S HA 0.628 5.098 4.470 0.000 0.000 0.283 417 S C -0.935 173.810 174.600 0.241 0.000 1.180 417 S CA -0.581 57.754 58.200 0.226 0.000 1.021 417 S CB 1.377 64.689 63.200 0.187 0.000 1.018 417 S HN 0.809 nan 8.310 nan 0.000 0.532 418 C N 4.275 123.640 119.300 0.109 0.000 2.608 418 C HA 0.720 5.181 4.460 0.000 0.000 0.325 418 C C -0.611 174.295 174.990 -0.140 0.000 1.147 418 C CA -0.783 58.177 59.018 -0.097 0.000 1.359 418 C CB 0.273 27.919 27.740 -0.158 0.000 1.912 418 C HN 0.996 nan 8.230 nan 0.000 0.466 419 M N 6.112 125.580 119.600 -0.220 0.000 2.268 419 M HA 0.657 5.137 4.480 0.000 0.000 0.344 419 M C -1.306 174.840 176.300 -0.257 0.000 1.106 419 M CA -0.647 54.546 55.300 -0.178 0.000 1.010 419 M CB 1.325 33.849 32.600 -0.127 0.000 1.649 419 M HN 0.831 nan 8.290 nan 0.000 0.443 420 L N 6.017 127.088 121.223 -0.253 0.000 2.317 420 L HA 0.494 4.834 4.340 0.000 0.000 0.281 420 L C -2.031 174.761 176.870 -0.129 0.000 1.024 420 L CA -0.256 54.364 54.840 -0.366 0.000 0.810 420 L CB 1.409 43.015 42.059 -0.755 0.000 1.240 420 L HN 0.696 nan 8.230 nan 0.000 0.427 421 Y N 4.129 124.315 120.300 -0.191 0.000 2.331 421 Y HA 0.503 5.053 4.550 0.000 0.000 0.338 421 Y C -0.599 175.293 175.900 -0.014 0.000 0.976 421 Y CA -0.200 57.850 58.100 -0.082 0.000 1.137 421 Y CB 1.087 39.483 38.460 -0.108 0.000 1.172 421 Y HN 0.758 nan 8.280 nan 0.000 0.478 422 Q N 6.577 126.140 119.800 -0.396 0.000 2.333 422 Q HA 0.302 4.642 4.340 0.000 0.000 0.268 422 Q C 0.521 176.328 176.000 -0.321 0.000 1.007 422 Q CA -0.764 54.965 55.803 -0.123 0.000 0.810 422 Q CB 1.235 30.040 28.738 0.112 0.000 1.264 422 Q HN 0.989 nan 8.270 nan 0.000 0.452 423 R N 1.274 121.752 120.500 -0.035 0.000 2.093 423 R HA 0.128 4.469 4.340 0.000 0.000 0.224 423 R C 0.429 176.776 176.300 0.079 0.000 1.101 423 R CA 0.591 56.711 56.100 0.035 0.000 0.979 423 R CB 0.225 30.573 30.300 0.079 0.000 0.877 423 R HN 0.274 nan 8.270 nan 0.000 0.441 424 S N -0.125 115.658 115.700 0.139 0.000 2.672 424 S HA 0.481 4.951 4.470 0.000 0.000 0.291 424 S C -1.464 173.272 174.600 0.227 0.000 1.145 424 S CA -0.872 57.465 58.200 0.229 0.000 1.013 424 S CB 1.522 64.878 63.200 0.260 0.000 1.017 424 S HN 0.372 nan 8.310 nan 0.000 0.487 425 C N 3.947 123.327 119.300 0.133 0.000 2.547 425 C HA 0.432 4.892 4.460 0.000 0.000 0.327 425 C C -0.283 174.464 174.990 -0.406 0.000 1.076 425 C CA -1.259 57.739 59.018 -0.033 0.000 1.390 425 C CB -0.249 27.453 27.740 -0.063 0.000 1.918 425 C HN 0.934 nan 8.230 nan 0.000 0.438 426 D N 3.296 123.522 120.400 -0.289 0.000 2.346 426 D HA 0.164 4.804 4.640 0.000 0.000 0.260 426 D C 1.305 177.577 176.300 -0.045 0.000 1.252 426 D CA -0.124 53.697 54.000 -0.297 0.000 0.895 426 D CB 0.691 41.575 40.800 0.140 0.000 1.097 426 D HN 0.378 nan 8.370 nan 0.000 0.489 427 M N 3.110 122.673 119.600 -0.062 0.000 2.279 427 M HA 0.032 4.512 4.480 0.000 0.000 0.264 427 M C 2.006 178.470 176.300 0.273 0.000 1.062 427 M CA 0.909 56.283 55.300 0.123 0.000 1.099 427 M CB -1.166 31.436 32.600 0.005 0.000 1.394 427 M HN 0.571 nan 8.290 nan 0.000 0.426 428 G N -0.185 108.766 108.800 0.252 0.000 2.414 428 G HA2 -0.071 3.889 3.960 0.000 0.000 0.215 428 G HA3 -0.071 3.889 3.960 0.000 0.000 0.215 428 G C 1.615 176.671 174.900 0.261 0.000 1.188 428 G CA 0.604 45.892 45.100 0.313 0.000 0.783 428 G HN 0.409 nan 8.290 nan 0.000 0.537 429 L N -0.963 120.394 121.223 0.224 0.000 2.641 429 L HA 0.343 4.683 4.340 0.000 0.000 0.207 429 L C 2.917 179.895 176.870 0.180 0.000 1.049 429 L CA 0.842 55.792 54.840 0.184 0.000 0.866 429 L CB -0.157 41.977 42.059 0.124 0.000 1.264 429 L HN 0.248 nan 8.230 nan 0.000 0.483 430 G N -0.105 108.782 108.800 0.143 0.000 2.480 430 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 430 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 430 G C 1.497 176.527 174.900 0.216 0.000 1.200 430 G CA 1.310 46.500 45.100 0.149 0.000 0.782 430 G HN 0.127 nan 8.290 nan 0.000 0.554 431 V N 2.332 122.368 119.914 0.202 0.000 2.252 431 V HA -0.145 3.975 4.120 0.000 0.000 0.249 431 V C 0.422 176.608 176.094 0.154 0.000 1.056 431 V CA 2.468 64.908 62.300 0.233 0.000 1.022 431 V CB -1.270 30.697 31.823 0.241 0.000 0.641 431 V HN 0.319 nan 8.190 nan 0.000 0.445 432 P HA -0.167 nan 4.420 nan 0.000 0.216 432 P C 1.705 179.023 177.300 0.030 0.000 1.150 432 P CA 1.464 64.529 63.100 -0.059 0.000 0.837 432 P CB -0.118 31.559 31.700 -0.038 0.000 0.786 433 F N 0.666 120.618 119.950 0.004 0.000 2.075 433 F HA -0.167 4.360 4.527 0.000 0.000 0.297 433 F C 1.983 177.782 175.800 -0.001 0.000 1.113 433 F CA 1.605 59.613 58.000 0.013 0.000 1.218 433 F CB -0.687 38.339 39.000 0.043 0.000 0.984 433 F HN -0.144 nan 8.300 nan 0.000 0.472 434 N N 0.555 119.432 118.700 0.294 0.000 2.289 434 N HA -0.157 4.583 4.740 0.000 0.000 0.184 434 N C 2.043 177.584 175.510 0.052 0.000 1.016 434 N CA 1.465 54.619 53.050 0.175 0.000 0.872 434 N CB -0.330 38.237 38.487 0.134 0.000 0.973 434 N HN 0.361 nan 8.380 nan 0.000 0.433 435 I N 1.301 121.843 120.570 -0.048 0.000 2.142 435 I HA -0.243 3.927 4.170 0.000 0.000 0.240 435 I C 2.387 178.387 176.117 -0.194 0.000 1.078 435 I CA 1.068 62.239 61.300 -0.216 0.000 1.343 435 I CB -0.237 37.512 38.000 -0.420 0.000 1.046 435 I HN 0.051 nan 8.210 nan 0.000 0.405 436 A N -0.313 122.396 122.820 -0.185 0.000 1.902 436 A HA -0.214 4.107 4.320 0.000 0.000 0.217 436 A C 2.463 180.036 177.584 -0.018 0.000 1.181 436 A CA 2.199 54.160 52.037 -0.127 0.000 0.623 436 A CB -0.847 18.086 19.000 -0.112 0.000 0.818 436 A HN 0.376 nan 8.150 nan 0.000 0.443 437 S N -1.411 114.270 115.700 -0.032 0.000 2.359 437 S HA -0.195 4.275 4.470 0.000 0.000 0.223 437 S C 1.817 176.414 174.600 -0.005 0.000 1.039 437 S CA 1.891 60.087 58.200 -0.007 0.000 1.042 437 S CB -0.543 62.712 63.200 0.092 0.000 0.915 437 S HN 0.675 nan 8.310 nan 0.000 0.439 438 Y N 1.288 121.598 120.300 0.016 0.000 2.457 438 Y HA 0.153 4.703 4.550 0.000 0.000 0.292 438 Y C 2.372 178.297 175.900 0.041 0.000 1.125 438 Y CA 0.238 58.364 58.100 0.044 0.000 1.254 438 Y CB -0.626 37.811 38.460 -0.038 0.000 1.012 438 Y HN 0.259 nan 8.280 nan 0.000 0.555 439 A N 0.227 123.105 122.820 0.096 0.000 1.865 439 A HA -0.192 4.128 4.320 0.000 0.000 0.217 439 A C 2.270 179.907 177.584 0.088 0.000 1.191 439 A CA 1.555 53.620 52.037 0.048 0.000 0.623 439 A CB -1.057 17.903 19.000 -0.067 0.000 0.826 439 A HN 0.477 nan 8.150 nan 0.000 0.444 440 L N -1.042 120.244 121.223 0.106 0.000 2.012 440 L HA -0.189 4.151 4.340 0.000 0.000 0.210 440 L C 2.580 179.522 176.870 0.121 0.000 1.073 440 L CA 1.928 56.855 54.840 0.145 0.000 0.748 440 L CB -0.354 41.790 42.059 0.142 0.000 0.891 440 L HN 0.502 nan 8.230 nan 0.000 0.431 441 L N -0.321 120.958 121.223 0.094 0.000 1.990 441 L HA -0.252 4.089 4.340 0.000 0.000 0.213 441 L C 2.416 179.394 176.870 0.181 0.000 1.072 441 L CA 2.550 57.461 54.840 0.118 0.000 0.755 441 L CB -0.957 41.141 42.059 0.066 0.000 0.889 441 L HN 0.215 nan 8.230 nan 0.000 0.432 442 T N -0.133 114.563 114.554 0.236 0.000 2.788 442 T HA -0.157 4.193 4.350 0.000 0.000 0.268 442 T C 2.000 176.798 174.700 0.163 0.000 1.044 442 T CA 1.903 64.174 62.100 0.286 0.000 1.139 442 T CB -0.395 68.638 68.868 0.274 0.000 0.867 442 T HN 0.331 nan 8.240 nan 0.000 0.454 443 I N 0.591 121.243 120.570 0.136 0.000 2.142 443 I HA -0.152 4.018 4.170 0.000 0.000 0.240 443 I C 2.329 178.482 176.117 0.059 0.000 1.078 443 I CA 1.279 62.652 61.300 0.122 0.000 1.343 443 I CB -0.358 37.749 38.000 0.178 0.000 1.046 443 I HN 0.190 nan 8.210 nan 0.000 0.405 444 L N 0.090 121.339 121.223 0.045 0.000 2.017 444 L HA -0.240 4.100 4.340 0.000 0.000 0.208 444 L C 2.534 179.341 176.870 -0.105 0.000 1.073 444 L CA 1.161 55.951 54.840 -0.083 0.000 0.745 444 L CB -0.502 41.515 42.059 -0.070 0.000 0.894 444 L HN 0.236 nan 8.230 nan 0.000 0.432 445 I N 0.197 120.732 120.570 -0.059 0.000 2.286 445 I HA -0.267 3.903 4.170 0.000 0.000 0.248 445 I C 2.839 178.878 176.117 -0.129 0.000 1.115 445 I CA 1.598 62.819 61.300 -0.132 0.000 1.392 445 I CB -1.489 36.362 38.000 -0.247 0.000 1.065 445 I HN 0.205 nan 8.210 nan 0.000 0.418 446 A N 0.960 123.739 122.820 -0.068 0.000 1.902 446 A HA -0.229 4.091 4.320 0.000 0.000 0.217 446 A C 2.365 179.906 177.584 -0.072 0.000 1.181 446 A CA 1.645 53.653 52.037 -0.048 0.000 0.623 446 A CB -0.530 18.474 19.000 0.007 0.000 0.818 446 A HN 0.357 nan 8.150 nan 0.000 0.443 447 K N -0.374 119.963 120.400 -0.105 0.000 2.103 447 K HA -0.077 4.243 4.320 0.000 0.000 0.207 447 K C 2.086 178.615 176.600 -0.119 0.000 1.048 447 K CA 1.162 57.361 56.287 -0.147 0.000 0.930 447 K CB -0.296 32.036 32.500 -0.279 0.000 0.716 447 K HN 0.452 nan 8.250 nan 0.000 0.444 448 A N 0.835 123.586 122.820 -0.115 0.000 2.119 448 A HA -0.071 4.249 4.320 0.000 0.000 0.217 448 A C 1.773 179.311 177.584 -0.078 0.000 1.153 448 A CA 1.571 53.556 52.037 -0.086 0.000 0.692 448 A CB -0.321 18.629 19.000 -0.084 0.000 0.799 448 A HN 0.424 nan 8.150 nan 0.000 0.458 449 T N -5.214 109.289 114.554 -0.084 0.000 3.043 449 T HA 0.436 4.786 4.350 0.000 0.000 0.272 449 T C 1.021 175.686 174.700 -0.058 0.000 0.990 449 T CA 0.753 62.808 62.100 -0.075 0.000 0.897 449 T CB 0.108 68.919 68.868 -0.096 0.000 1.111 449 T HN 1.593 nan 8.240 nan 0.000 0.529 450 G N 1.578 110.345 108.800 -0.055 0.000 2.333 450 G HA2 -0.164 3.796 3.960 0.000 0.000 0.296 450 G HA3 -0.164 3.796 3.960 0.000 0.000 0.296 450 G C -0.359 174.522 174.900 -0.032 0.000 1.059 450 G CA 0.256 45.330 45.100 -0.042 0.000 1.050 450 G HN 0.652 nan 8.290 nan 0.000 0.508 451 L N -1.440 119.765 121.223 -0.030 0.000 2.327 451 L HA 0.716 5.056 4.340 0.000 0.000 0.258 451 L C 0.782 177.653 176.870 0.002 0.000 1.024 451 L CA -1.328 53.505 54.840 -0.012 0.000 0.825 451 L CB 1.673 43.724 42.059 -0.013 0.000 1.386 451 L HN 0.172 nan 8.230 nan 0.000 0.417 452 R N 0.906 121.419 120.500 0.020 0.000 2.457 452 R HA 0.421 4.761 4.340 0.000 0.000 0.284 452 R C -2.440 173.894 176.300 0.056 0.000 1.024 452 R CA -1.691 54.431 56.100 0.037 0.000 1.025 452 R CB 0.855 31.179 30.300 0.041 0.000 1.063 452 R HN 0.228 nan 8.270 nan 0.000 0.493 453 P HA 0.028 nan 4.420 nan 0.000 0.269 453 P C -0.271 177.084 177.300 0.091 0.000 1.209 453 P CA 0.107 63.261 63.100 0.089 0.000 0.776 453 P CB 1.049 32.804 31.700 0.092 0.000 0.876 454 G N 1.986 110.851 108.800 0.108 0.000 2.694 454 G HA2 0.240 4.200 3.960 0.000 0.000 0.212 454 G HA3 0.240 4.200 3.960 0.000 0.000 0.212 454 G C -0.667 174.291 174.900 0.098 0.000 2.030 454 G CA -0.156 45.006 45.100 0.103 0.000 0.731 454 G HN 0.490 nan 8.290 nan 0.000 0.795 455 E N -0.447 119.814 120.200 0.101 0.000 2.277 455 E HA 0.545 4.895 4.350 0.000 0.000 0.266 455 E C -1.342 175.318 176.600 0.100 0.000 0.901 455 E CA -0.645 55.808 56.400 0.089 0.000 0.782 455 E CB 2.951 32.679 29.700 0.047 0.000 1.228 455 E HN 0.157 nan 8.360 nan 0.000 0.424 456 L N 2.952 124.251 121.223 0.127 0.000 2.287 456 L HA 0.446 4.786 4.340 0.000 0.000 0.287 456 L C -1.304 175.643 176.870 0.129 0.000 1.022 456 L CA -0.819 54.098 54.840 0.128 0.000 0.814 456 L CB 1.173 43.328 42.059 0.160 0.000 1.217 456 L HN 0.355 nan 8.230 nan 0.000 0.420 457 V N 4.587 124.529 119.914 0.046 0.000 2.398 457 V HA 0.310 4.430 4.120 0.000 0.000 0.286 457 V C -0.225 175.907 176.094 0.065 0.000 1.026 457 V CA -0.608 61.709 62.300 0.028 0.000 0.868 457 V CB 1.336 33.134 31.823 -0.041 0.000 0.982 457 V HN 0.706 nan 8.190 nan 0.000 0.443 458 H N 2.602 121.683 119.070 0.019 0.000 2.488 458 H HA 0.505 5.061 4.556 0.000 0.000 0.322 458 H C -0.492 174.795 175.328 -0.067 0.000 1.078 458 H CA -0.404 55.644 56.048 -0.000 0.000 1.260 458 H CB 1.131 30.972 29.762 0.131 0.000 1.425 458 H HN 0.695 nan 8.280 nan 0.000 0.471 459 T N 6.208 120.837 114.554 0.126 0.000 2.792 459 T HA 0.312 4.662 4.350 0.000 0.000 0.280 459 T C -0.757 173.751 174.700 -0.321 0.000 0.990 459 T CA -0.665 61.370 62.100 -0.108 0.000 0.960 459 T CB 0.733 69.573 68.868 -0.047 0.000 0.939 459 T HN 0.286 nan 8.240 nan 0.000 0.439 460 L N 2.299 123.296 121.223 -0.378 0.000 2.334 460 L HA 0.702 5.042 4.340 0.000 0.000 0.276 460 L C 1.174 177.808 176.870 -0.394 0.000 1.014 460 L CA -0.256 54.343 54.840 -0.403 0.000 0.815 460 L CB 1.506 43.368 42.059 -0.329 0.000 1.268 460 L HN 0.792 nan 8.230 nan 0.000 0.428 461 G N 0.035 108.639 108.800 -0.325 0.000 2.964 461 G HA2 -0.031 3.929 3.960 0.000 0.000 0.191 461 G HA3 -0.031 3.929 3.960 0.000 0.000 0.191 461 G C -0.252 174.718 174.900 0.117 0.000 1.978 461 G CA -0.058 44.976 45.100 -0.110 0.000 0.861 461 G HN 0.572 nan 8.290 nan 0.000 0.584 462 D N 1.894 122.442 120.400 0.247 0.000 2.383 462 D HA 0.420 5.060 4.640 0.000 0.000 0.245 462 D C 0.011 176.429 176.300 0.198 0.000 1.263 462 D CA -0.168 53.983 54.000 0.252 0.000 0.936 462 D CB 0.457 41.368 40.800 0.185 0.000 1.053 462 D HN 0.288 nan 8.370 nan 0.000 0.507 463 A N 5.589 128.471 122.820 0.103 0.000 2.276 463 A HA 0.442 4.762 4.320 0.000 0.000 0.300 463 A C -0.153 177.447 177.584 0.026 0.000 1.235 463 A CA -0.585 51.451 52.037 -0.002 0.000 0.867 463 A CB 0.428 19.388 19.000 -0.068 0.000 1.137 463 A HN 0.731 nan 8.150 nan 0.000 0.527 464 H N 0.075 119.110 119.070 -0.059 0.000 2.821 464 H HA 0.769 5.325 4.556 0.000 0.000 0.373 464 H C -1.787 173.475 175.328 -0.110 0.000 1.165 464 H CA -1.181 54.793 56.048 -0.123 0.000 1.154 464 H CB 1.236 30.866 29.762 -0.220 0.000 1.765 464 H HN 0.294 nan 8.280 nan 0.000 0.549 465 V N 2.303 122.195 119.914 -0.037 0.000 2.604 465 V HA 0.168 4.288 4.120 0.000 0.000 0.305 465 V C -0.799 175.261 176.094 -0.057 0.000 1.043 465 V CA -0.788 61.509 62.300 -0.004 0.000 0.888 465 V CB 1.498 33.335 31.823 0.023 0.000 0.995 465 V HN 0.643 nan 8.190 nan 0.000 0.429 466 Y N 1.947 122.236 120.300 -0.019 0.000 2.411 466 Y HA 0.072 4.622 4.550 0.000 0.000 0.333 466 Y C 1.862 177.745 175.900 -0.028 0.000 1.186 466 Y CA 0.661 58.700 58.100 -0.102 0.000 1.381 466 Y CB 1.260 39.495 38.460 -0.376 0.000 1.273 466 Y HN 0.688 nan 8.280 nan 0.000 0.546 467 S N 1.630 117.391 115.700 0.102 0.000 2.383 467 S HA -0.215 4.255 4.470 0.000 0.000 0.229 467 S C 1.807 176.477 174.600 0.117 0.000 1.030 467 S CA 1.653 59.898 58.200 0.076 0.000 1.002 467 S CB -0.257 62.968 63.200 0.041 0.000 0.829 467 S HN 0.849 nan 8.310 nan 0.000 0.467 468 N N 0.771 119.564 118.700 0.155 0.000 2.409 468 N HA -0.093 4.647 4.740 0.000 0.000 0.179 468 N C 1.066 176.725 175.510 0.248 0.000 1.032 468 N CA 1.040 54.192 53.050 0.170 0.000 0.898 468 N CB -0.974 37.605 38.487 0.153 0.000 0.971 468 N HN 0.593 nan 8.380 nan 0.000 0.441 469 H N -0.273 118.858 119.070 0.102 0.000 2.546 469 H HA 0.104 4.660 4.556 0.000 0.000 0.277 469 H C 1.466 176.832 175.328 0.064 0.000 1.004 469 H CA 0.228 56.330 56.048 0.090 0.000 1.231 469 H CB 0.602 30.446 29.762 0.137 0.000 1.382 469 H HN 0.023 nan 8.280 nan 0.000 0.580 470 V N 1.131 121.148 119.914 0.171 0.000 2.287 470 V HA -0.284 3.836 4.120 0.000 0.000 0.248 470 V C 2.453 178.583 176.094 0.059 0.000 1.053 470 V CA 2.099 64.453 62.300 0.090 0.000 1.027 470 V CB -0.307 31.552 31.823 0.061 0.000 0.646 470 V HN 0.371 nan 8.190 nan 0.000 0.447 471 E N 0.194 120.427 120.200 0.056 0.000 2.023 471 E HA -0.159 4.191 4.350 0.000 0.000 0.196 471 E C 0.083 176.692 176.600 0.016 0.000 1.003 471 E CA 2.042 58.460 56.400 0.031 0.000 0.809 471 E CB -1.460 28.258 29.700 0.030 0.000 0.755 471 E HN 0.439 nan 8.360 nan 0.000 0.449 472 P HA -0.175 nan 4.420 nan 0.000 0.215 472 P C 1.379 178.676 177.300 -0.005 0.000 1.157 472 P CA 1.449 64.538 63.100 -0.019 0.000 0.874 472 P CB -0.148 31.506 31.700 -0.077 0.000 0.790 473 C N -1.468 117.842 119.300 0.017 0.000 2.413 473 C HA -0.092 4.368 4.460 0.000 0.000 0.277 473 C C 2.562 177.553 174.990 0.002 0.000 1.265 473 C CA 1.042 60.074 59.018 0.023 0.000 1.752 473 C CB -2.046 25.719 27.740 0.043 0.000 1.998 473 C HN 0.287 nan 8.230 nan 0.000 0.489 474 N N 0.499 119.200 118.700 0.002 0.000 2.223 474 N HA -0.112 4.628 4.740 0.000 0.000 0.185 474 N C 1.660 177.160 175.510 -0.017 0.000 1.016 474 N CA 1.108 54.153 53.050 -0.009 0.000 0.863 474 N CB -0.314 38.171 38.487 -0.003 0.000 0.983 474 N HN 0.538 nan 8.380 nan 0.000 0.429 475 E N 0.475 120.665 120.200 -0.016 0.000 2.072 475 E HA -0.072 4.278 4.350 0.000 0.000 0.190 475 E C 1.779 178.353 176.600 -0.043 0.000 0.982 475 E CA 0.760 57.144 56.400 -0.027 0.000 0.803 475 E CB -0.086 29.601 29.700 -0.022 0.000 0.755 475 E HN 0.356 nan 8.360 nan 0.000 0.453 476 Q N -0.169 119.613 119.800 -0.031 0.000 2.224 476 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 476 Q C 1.916 177.891 176.000 -0.040 0.000 0.970 476 Q CA 0.769 56.551 55.803 -0.034 0.000 0.865 476 Q CB 0.004 28.754 28.738 0.019 0.000 0.922 476 Q HN 0.332 nan 8.270 nan 0.000 0.445 477 L N 0.384 121.588 121.223 -0.032 0.000 2.191 477 L HA -0.140 4.200 4.340 0.000 0.000 0.212 477 L C 1.697 178.540 176.870 -0.045 0.000 1.103 477 L CA 0.739 55.559 54.840 -0.034 0.000 0.769 477 L CB -0.207 41.831 42.059 -0.034 0.000 0.908 477 L HN 0.015 nan 8.230 nan 0.000 0.438 478 K N 0.662 121.027 120.400 -0.058 0.000 2.522 478 K HA 0.132 4.453 4.320 0.000 0.000 0.194 478 K C 0.137 176.673 176.600 -0.107 0.000 1.026 478 K CA 0.270 56.519 56.287 -0.064 0.000 1.119 478 K CB -0.081 32.388 32.500 -0.051 0.000 0.856 478 K HN 0.289 nan 8.250 nan 0.000 0.513 479 R N 0.454 120.860 120.500 -0.157 0.000 2.346 479 R HA 0.301 4.641 4.340 0.000 0.000 0.311 479 R C -0.478 175.733 176.300 -0.148 0.000 0.983 479 R CA -0.575 55.347 56.100 -0.297 0.000 0.880 479 R CB 1.734 31.694 30.300 -0.567 0.000 1.100 479 R HN -0.229 nan 8.270 nan 0.000 0.453 480 V N 6.002 125.873 119.914 -0.071 0.000 2.427 480 V HA 0.134 4.254 4.120 0.000 0.000 0.268 480 V C -1.941 174.244 176.094 0.150 0.000 1.046 480 V CA -1.768 60.561 62.300 0.048 0.000 0.970 480 V CB 0.925 32.795 31.823 0.078 0.000 1.001 480 V HN 0.615 nan 8.190 nan 0.000 0.476 481 P HA 0.151 nan 4.420 nan 0.000 0.265 481 P C -0.161 177.186 177.300 0.079 0.000 1.193 481 P CA 0.224 63.398 63.100 0.124 0.000 0.765 481 P CB 0.509 32.231 31.700 0.038 0.000 0.823 482 R N 1.770 122.317 120.500 0.079 0.000 2.607 482 R HA 0.689 5.029 4.340 0.000 0.000 0.261 482 R C 0.126 176.355 176.300 -0.119 0.000 1.051 482 R CA -1.025 55.065 56.100 -0.017 0.000 1.110 482 R CB 0.785 31.051 30.300 -0.055 0.000 1.158 482 R HN 0.449 nan 8.270 nan 0.000 0.543 483 A N 1.395 124.149 122.820 -0.110 0.000 2.498 483 A HA 0.188 4.508 4.320 0.000 0.000 0.239 483 A C -0.470 177.073 177.584 -0.068 0.000 1.068 483 A CA -0.072 51.871 52.037 -0.157 0.000 0.766 483 A CB -0.065 18.894 19.000 -0.069 0.000 1.003 483 A HN 0.405 nan 8.150 nan 0.000 0.497 484 F N 2.777 122.681 119.950 -0.077 0.000 2.496 484 F HA 0.267 4.794 4.527 0.000 0.000 0.344 484 F C -1.032 174.615 175.800 -0.255 0.000 1.155 484 F CA -1.605 56.313 58.000 -0.137 0.000 1.302 484 F CB -0.102 38.784 39.000 -0.190 0.000 1.159 484 F HN 0.432 nan 8.300 nan 0.000 0.595 485 P HA 0.198 nan 4.420 nan 0.000 0.307 485 P C -1.528 175.506 177.300 -0.444 0.000 1.306 485 P CA -0.012 63.026 63.100 -0.103 0.000 0.742 485 P CB 0.814 32.494 31.700 -0.034 0.000 1.349 486 Y N -2.254 117.980 120.300 -0.109 0.000 2.545 486 Y HA 0.533 5.083 4.550 0.000 0.000 0.348 486 Y C -0.107 175.656 175.900 -0.227 0.000 1.002 486 Y CA -1.020 57.005 58.100 -0.125 0.000 1.039 486 Y CB 1.596 40.029 38.460 -0.045 0.000 1.271 486 Y HN 0.069 nan 8.280 nan 0.000 0.467 487 L N 3.811 124.994 121.223 -0.067 0.000 2.313 487 L HA 0.851 5.191 4.340 0.000 0.000 0.283 487 L C -0.927 175.880 176.870 -0.107 0.000 1.013 487 L CA -0.693 54.024 54.840 -0.205 0.000 0.816 487 L CB 1.213 43.101 42.059 -0.285 0.000 1.236 487 L HN 0.495 nan 8.230 nan 0.000 0.419 488 V N 0.967 120.780 119.914 -0.168 0.000 2.962 488 V HA 0.627 4.747 4.120 0.000 0.000 0.313 488 V C -0.865 175.124 176.094 -0.175 0.000 1.099 488 V CA -0.801 61.468 62.300 -0.052 0.000 0.971 488 V CB 1.838 33.673 31.823 0.019 0.000 1.028 488 V HN 0.536 nan 8.190 nan 0.000 0.430 489 F N 2.445 122.436 119.950 0.069 0.000 2.385 489 F HA 0.626 5.153 4.527 0.000 0.000 0.360 489 F C 1.630 177.479 175.800 0.081 0.000 1.122 489 F CA -0.658 57.401 58.000 0.099 0.000 1.090 489 F CB 1.712 40.792 39.000 0.134 0.000 1.150 489 F HN 0.507 nan 8.300 nan 0.000 0.472 490 R N 1.945 122.560 120.500 0.192 0.000 2.096 490 R HA -0.110 4.230 4.340 0.000 0.000 0.240 490 R C 0.339 176.726 176.300 0.144 0.000 1.139 490 R CA 1.428 57.607 56.100 0.131 0.000 0.952 490 R CB -0.055 30.302 30.300 0.094 0.000 0.854 490 R HN 0.711 nan 8.270 nan 0.000 0.436 491 R N -0.261 120.355 120.500 0.194 0.000 2.710 491 R HA 0.334 4.674 4.340 0.000 0.000 0.270 491 R C -1.049 175.343 176.300 0.153 0.000 1.021 491 R CA -0.907 55.269 56.100 0.128 0.000 0.889 491 R CB 1.332 31.663 30.300 0.052 0.000 1.243 491 R HN -0.268 nan 8.270 nan 0.000 0.464 492 E N 1.371 121.598 120.200 0.046 0.000 2.254 492 E HA 0.499 4.849 4.350 0.000 0.000 0.261 492 E C -0.495 175.954 176.600 -0.251 0.000 1.051 492 E CA -0.899 55.492 56.400 -0.014 0.000 0.902 492 E CB 1.281 30.988 29.700 0.012 0.000 1.168 492 E HN 0.428 nan 8.360 nan 0.000 0.423 493 R N 0.544 120.761 120.500 -0.471 0.000 2.725 493 R HA 0.181 4.521 4.340 0.000 0.000 0.277 493 R C 0.865 177.032 176.300 -0.221 0.000 0.987 493 R CA -0.579 55.254 56.100 -0.445 0.000 0.901 493 R CB 1.929 31.779 30.300 -0.750 0.000 1.207 493 R HN 0.608 nan 8.270 nan 0.000 0.463 494 E N 1.543 121.635 120.200 -0.181 0.000 2.058 494 E HA -0.093 4.257 4.350 0.000 0.000 0.194 494 E C -0.361 176.006 176.600 -0.388 0.000 0.997 494 E CA 1.463 57.687 56.400 -0.294 0.000 0.801 494 E CB 0.168 29.642 29.700 -0.376 0.000 0.746 494 E HN 0.239 nan 8.360 nan 0.000 0.450 495 F N -0.303 119.650 119.950 0.005 0.000 2.432 495 F HA 0.117 4.644 4.527 0.000 0.000 0.329 495 F C 0.960 176.843 175.800 0.139 0.000 1.076 495 F CA -0.798 57.234 58.000 0.054 0.000 1.018 495 F CB 1.022 40.047 39.000 0.042 0.000 1.201 495 F HN -0.068 nan 8.300 nan 0.000 0.489 496 L N 1.556 122.998 121.223 0.366 0.000 2.017 496 L HA -0.120 4.220 4.340 0.000 0.000 0.208 496 L C 1.732 178.814 176.870 0.354 0.000 1.073 496 L CA 2.009 57.053 54.840 0.340 0.000 0.745 496 L CB -0.745 41.418 42.059 0.173 0.000 0.894 496 L HN 0.619 nan 8.230 nan 0.000 0.432 497 E N -0.269 120.083 120.200 0.254 0.000 2.515 497 E HA -0.118 4.232 4.350 0.000 0.000 0.201 497 E C 1.102 177.810 176.600 0.180 0.000 1.071 497 E CA 0.727 57.237 56.400 0.184 0.000 0.880 497 E CB -0.235 29.531 29.700 0.109 0.000 0.828 497 E HN 0.520 nan 8.360 nan 0.000 0.540 498 D N -0.891 119.636 120.400 0.211 0.000 2.350 498 D HA -0.024 4.616 4.640 0.000 0.000 0.213 498 D C -0.433 175.908 176.300 0.068 0.000 1.031 498 D CA 0.107 54.177 54.000 0.117 0.000 0.861 498 D CB 0.020 40.879 40.800 0.097 0.000 0.926 498 D HN 0.209 nan 8.370 nan 0.000 0.520 499 Y N 1.829 122.190 120.300 0.101 0.000 2.544 499 Y HA 0.109 4.659 4.550 0.000 0.000 0.330 499 Y C 1.038 176.990 175.900 0.087 0.000 1.136 499 Y CA 0.401 58.565 58.100 0.106 0.000 1.417 499 Y CB 0.498 39.036 38.460 0.131 0.000 1.229 499 Y HN -0.208 nan 8.280 nan 0.000 0.532 500 E N 1.666 121.982 120.200 0.193 0.000 2.235 500 E HA 0.078 4.428 4.350 0.000 0.000 0.265 500 E C 0.740 177.410 176.600 0.116 0.000 0.940 500 E CA -0.762 55.708 56.400 0.118 0.000 0.819 500 E CB 1.229 30.967 29.700 0.063 0.000 1.206 500 E HN 0.621 nan 8.360 nan 0.000 0.409 501 E N 1.690 121.911 120.200 0.035 0.000 2.118 501 E HA -0.170 4.180 4.350 0.000 0.000 0.195 501 E C 1.600 178.221 176.600 0.036 0.000 0.992 501 E CA 1.570 57.962 56.400 -0.013 0.000 0.804 501 E CB -0.240 29.396 29.700 -0.107 0.000 0.741 501 E HN 0.791 nan 8.360 nan 0.000 0.458 502 G N 0.485 109.310 108.800 0.041 0.000 2.559 502 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 502 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 502 G C 1.033 175.979 174.900 0.076 0.000 1.126 502 G CA 0.560 45.691 45.100 0.050 0.000 0.778 502 G HN 0.212 nan 8.290 nan 0.000 0.543 503 D N 0.166 120.639 120.400 0.121 0.000 2.348 503 D HA 0.053 4.693 4.640 0.000 0.000 0.216 503 D C 1.438 177.860 176.300 0.203 0.000 0.970 503 D CA 0.545 54.660 54.000 0.192 0.000 0.889 503 D CB 0.083 41.063 40.800 0.300 0.000 0.912 503 D HN 0.528 nan 8.370 nan 0.000 0.524 504 M N -0.972 118.672 119.600 0.074 0.000 2.501 504 M HA 0.665 5.145 4.480 0.000 0.000 0.293 504 M C -1.277 174.981 176.300 -0.070 0.000 1.192 504 M CA -0.897 54.311 55.300 -0.153 0.000 0.886 504 M CB 3.269 35.591 32.600 -0.463 0.000 1.710 504 M HN -0.402 nan 8.290 nan 0.000 0.457 505 E N 1.494 121.610 120.200 -0.141 0.000 2.256 505 E HA 0.571 4.921 4.350 0.000 0.000 0.268 505 E C -1.865 174.623 176.600 -0.187 0.000 0.877 505 E CA -0.665 55.682 56.400 -0.089 0.000 0.757 505 E CB 2.492 32.169 29.700 -0.040 0.000 1.183 505 E HN 0.639 nan 8.360 nan 0.000 0.418 506 V N 6.236 125.998 119.914 -0.254 0.000 2.385 506 V HA 0.326 4.446 4.120 0.000 0.000 0.269 506 V C 0.233 176.230 176.094 -0.162 0.000 1.043 506 V CA -0.314 61.753 62.300 -0.389 0.000 0.906 506 V CB -0.098 31.264 31.823 -0.769 0.000 0.995 506 V HN 0.587 nan 8.190 nan 0.000 0.467 507 I N 1.099 121.626 120.570 -0.072 0.000 2.562 507 I HA 0.645 4.815 4.170 0.000 0.000 0.301 507 I C 0.018 176.204 176.117 0.115 0.000 1.003 507 I CA -0.667 60.650 61.300 0.028 0.000 1.127 507 I CB 1.618 39.636 38.000 0.030 0.000 1.304 507 I HN 0.525 nan 8.210 nan 0.000 0.446 508 D N 2.480 122.945 120.400 0.109 0.000 2.699 508 D HA -0.279 4.362 4.640 0.000 0.000 0.239 508 D C -1.059 175.347 176.300 0.176 0.000 1.136 508 D CA 0.932 55.012 54.000 0.133 0.000 0.668 508 D CB -1.014 39.896 40.800 0.184 0.000 1.060 508 D HN 0.641 nan 8.370 nan 0.000 0.429 509 Y N 0.712 121.002 120.300 -0.016 0.000 2.404 509 Y HA 0.452 5.002 4.550 0.000 0.000 0.344 509 Y C -0.077 175.813 175.900 -0.017 0.000 0.970 509 Y CA -1.350 56.729 58.100 -0.035 0.000 1.180 509 Y CB 0.839 39.250 38.460 -0.082 0.000 1.138 509 Y HN 0.148 nan 8.280 nan 0.000 0.510 510 A N 9.432 132.110 122.820 -0.237 0.000 3.165 510 A HA 0.446 4.766 4.320 0.000 0.000 0.331 510 A C -2.658 174.680 177.584 -0.410 0.000 1.034 510 A CA -1.391 50.477 52.037 -0.282 0.000 0.906 510 A CB -0.514 18.408 19.000 -0.130 0.000 1.054 510 A HN 0.544 nan 8.150 nan 0.000 0.484 511 P HA 0.176 nan 4.420 nan 0.000 0.273 511 P C -0.540 176.610 177.300 -0.249 0.000 1.250 511 P CA 0.003 62.857 63.100 -0.409 0.000 0.793 511 P CB 0.603 32.019 31.700 -0.473 0.000 1.011 512 Y N -0.231 120.025 120.300 -0.072 0.000 2.299 512 Y HA 0.243 4.793 4.550 0.000 0.000 0.335 512 Y C -1.230 174.658 175.900 -0.021 0.000 1.287 512 Y CA -1.288 56.796 58.100 -0.026 0.000 1.424 512 Y CB -0.937 37.526 38.460 0.005 0.000 1.326 512 Y HN 0.324 nan 8.280 nan 0.000 0.567 513 P HA 0.121 nan 4.420 nan 0.000 0.274 513 P C -2.612 174.744 177.300 0.094 0.000 1.256 513 P CA -1.304 61.855 63.100 0.098 0.000 0.795 513 P CB -0.235 31.516 31.700 0.085 0.000 1.038 514 P HA 0.217 nan 4.420 nan 0.000 0.271 514 P C -1.595 175.725 177.300 0.033 0.000 1.226 514 P CA 0.369 63.496 63.100 0.045 0.000 0.765 514 P CB 1.034 32.752 31.700 0.030 0.000 0.835 515 I N 0.000 120.583 120.570 0.022 0.000 2.984 515 I HA 0.000 4.170 4.170 0.000 0.000 0.288 515 I CA 0.000 61.303 61.300 0.006 0.000 1.566 515 I CB 0.000 38.005 38.000 0.009 0.000 1.214 515 I HN 0.000 nan 8.210 nan 0.000 0.494