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 1jdb_1_F DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PQAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKTA 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.304 61.300 0.006 0.000 1.566 2 I CB 0.000 38.003 38.000 0.005 0.000 1.214 3 K N 3.719 124.125 120.400 0.010 0.000 2.592 3 K HA 0.516 4.836 4.320 -0.000 0.000 0.212 3 K C -0.294 176.315 176.600 0.015 0.000 1.013 3 K CA -0.249 56.045 56.287 0.011 0.000 1.034 3 K CB 1.414 33.919 32.500 0.008 0.000 1.292 3 K HN 0.430 nan 8.250 nan 0.000 0.521 4 S N 1.157 116.870 115.700 0.021 0.000 2.584 4 S HA 0.529 4.999 4.470 -0.000 0.000 0.270 4 S C -0.246 174.370 174.600 0.027 0.000 1.346 4 S CA -0.438 57.781 58.200 0.031 0.000 1.018 4 S CB 1.196 64.421 63.200 0.042 0.000 0.899 4 S HN 0.649 nan 8.310 nan 0.000 0.542 5 A N 1.178 124.019 122.820 0.034 0.000 2.612 5 A HA 0.810 5.130 4.320 -0.000 0.000 0.293 5 A C -1.558 176.036 177.584 0.017 0.000 1.075 5 A CA -0.656 51.392 52.037 0.018 0.000 0.680 5 A CB 1.199 20.201 19.000 0.003 0.000 1.279 5 A HN 0.783 nan 8.150 nan 0.000 0.411 6 L N 0.834 122.050 121.223 -0.011 0.000 2.505 6 L HA 0.846 5.186 4.340 -0.000 0.000 0.259 6 L C -2.202 174.638 176.870 -0.049 0.000 0.952 6 L CA -0.772 54.032 54.840 -0.060 0.000 0.840 6 L CB 2.021 44.047 42.059 -0.055 0.000 1.358 6 L HN 0.871 nan 8.230 nan 0.000 0.409 7 L N 5.083 126.276 121.223 -0.050 0.000 2.376 7 L HA 0.805 5.144 4.340 -0.000 0.000 0.275 7 L C -1.552 175.350 176.870 0.053 0.000 0.987 7 L CA -0.292 54.557 54.840 0.016 0.000 0.828 7 L CB 1.924 44.002 42.059 0.032 0.000 1.249 7 L HN 0.383 nan 8.230 nan 0.000 0.409 8 V N 5.862 125.797 119.914 0.033 0.000 2.588 8 V HA 0.533 4.652 4.120 -0.000 0.000 0.304 8 V C -0.094 176.032 176.094 0.053 0.000 1.042 8 V CA -0.646 61.674 62.300 0.033 0.000 0.877 8 V CB 1.708 33.529 31.823 -0.004 0.000 0.996 8 V HN 0.658 nan 8.190 nan 0.000 0.425 9 L N 1.880 123.150 121.223 0.078 0.000 2.332 9 L HA 0.568 4.908 4.340 -0.000 0.000 0.269 9 L C 1.495 178.395 176.870 0.051 0.000 1.016 9 L CA -0.642 54.240 54.840 0.071 0.000 0.809 9 L CB 1.189 43.314 42.059 0.110 0.000 1.280 9 L HN 0.592 nan 8.230 nan 0.000 0.447 10 E N 1.017 121.248 120.200 0.052 0.000 2.095 10 E HA -0.315 4.035 4.350 -0.000 0.000 0.212 10 E C 1.283 177.908 176.600 0.042 0.000 1.044 10 E CA 2.307 58.738 56.400 0.053 0.000 0.857 10 E CB -0.031 29.706 29.700 0.062 0.000 0.764 10 E HN 0.892 nan 8.360 nan 0.000 0.462 11 D N -0.563 119.862 120.400 0.043 0.000 2.389 11 D HA -0.092 4.548 4.640 -0.000 0.000 0.221 11 D C 0.963 177.272 176.300 0.016 0.000 0.974 11 D CA 1.127 55.145 54.000 0.030 0.000 0.923 11 D CB -0.364 40.456 40.800 0.033 0.000 0.892 11 D HN 0.340 nan 8.370 nan 0.000 0.518 12 G N -0.470 108.341 108.800 0.017 0.000 2.248 12 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.263 12 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.263 12 G C -0.025 174.856 174.900 -0.032 0.000 1.082 12 G CA 0.247 45.347 45.100 -0.000 0.000 0.863 12 G HN 0.457 nan 8.290 nan 0.000 0.495 13 T N 0.988 115.525 114.554 -0.030 0.000 2.767 13 T HA 0.503 4.853 4.350 -0.000 0.000 0.288 13 T C 0.415 174.985 174.700 -0.216 0.000 0.963 13 T CA -0.113 61.906 62.100 -0.135 0.000 1.019 13 T CB 1.195 69.998 68.868 -0.109 0.000 0.923 13 T HN 0.423 nan 8.240 nan 0.000 0.468 14 Q N 2.292 121.874 119.800 -0.363 0.000 2.241 14 Q HA 0.473 4.813 4.340 -0.000 0.000 0.254 14 Q C -1.226 174.382 176.000 -0.653 0.000 0.917 14 Q CA -0.417 55.163 55.803 -0.372 0.000 0.919 14 Q CB 1.367 29.983 28.738 -0.204 0.000 1.237 14 Q HN 0.555 nan 8.270 nan 0.000 0.434 15 F N 1.852 121.646 119.950 -0.258 0.000 2.610 15 F HA 0.240 4.767 4.527 -0.000 0.000 0.355 15 F C -0.232 175.389 175.800 -0.298 0.000 1.140 15 F CA -0.697 57.191 58.000 -0.187 0.000 1.037 15 F CB 1.043 39.973 39.000 -0.117 0.000 1.287 15 F HN 0.434 nan 8.300 nan 0.000 0.457 16 H N 2.509 121.635 119.070 0.093 0.000 2.705 16 H HA 0.602 5.158 4.556 -0.000 0.000 0.291 16 H C 0.362 175.716 175.328 0.043 0.000 1.085 16 H CA -0.046 56.031 56.048 0.048 0.000 1.357 16 H CB 1.319 31.086 29.762 0.009 0.000 1.419 16 H HN 0.847 nan 8.280 nan 0.000 0.462 17 G N 2.488 111.356 108.800 0.114 0.000 3.187 17 G HA2 0.372 4.332 3.960 -0.000 0.000 0.175 17 G HA3 0.372 4.332 3.960 -0.000 0.000 0.175 17 G C -0.737 174.189 174.900 0.045 0.000 1.112 17 G CA -0.745 44.394 45.100 0.066 0.000 0.821 17 G HN 0.528 nan 8.290 nan 0.000 0.636 18 R N -0.655 119.856 120.500 0.018 0.000 2.744 18 R HA 0.726 5.066 4.340 -0.000 0.000 0.279 18 R C -0.730 175.570 176.300 0.000 0.000 0.977 18 R CA -0.401 55.705 56.100 0.011 0.000 0.906 18 R CB 1.874 32.177 30.300 0.006 0.000 1.197 18 R HN 0.756 nan 8.270 nan 0.000 0.463 19 A N 3.447 126.269 122.820 0.004 0.000 2.363 19 A HA 0.411 4.731 4.320 -0.000 0.000 0.270 19 A C 0.680 178.262 177.584 -0.003 0.000 1.121 19 A CA -0.601 51.436 52.037 -0.000 0.000 0.800 19 A CB -0.151 18.852 19.000 0.005 0.000 1.052 19 A HN 0.855 nan 8.150 nan 0.000 0.493 20 I N -0.636 119.930 120.570 -0.006 0.000 4.390 20 I HA 0.519 4.689 4.170 -0.000 0.000 0.334 20 I C 0.542 176.662 176.117 0.005 0.000 1.379 20 I CA 0.180 61.478 61.300 -0.004 0.000 1.197 20 I CB 0.283 38.272 38.000 -0.017 0.000 1.396 20 I HN 0.605 nan 8.210 nan 0.000 0.511 21 G N 0.964 109.767 108.800 0.006 0.000 3.183 21 G HA2 0.769 4.729 3.960 -0.000 0.000 0.247 21 G HA3 0.769 4.729 3.960 -0.000 0.000 0.247 21 G C -0.669 174.239 174.900 0.012 0.000 1.211 21 G CA -0.317 44.792 45.100 0.015 0.000 0.835 21 G HN 0.301 nan 8.290 nan 0.000 0.604 22 A N -0.832 121.996 122.820 0.012 0.000 2.475 22 A HA 0.536 4.856 4.320 -0.000 0.000 0.239 22 A C 0.524 178.111 177.584 0.005 0.000 1.087 22 A CA 0.604 52.645 52.037 0.007 0.000 0.779 22 A CB -0.238 18.765 19.000 0.005 0.000 1.036 22 A HN 0.598 nan 8.150 nan 0.000 0.506 23 T N 0.366 114.923 114.554 0.005 0.000 2.875 23 T HA 0.652 5.002 4.350 -0.000 0.000 0.284 23 T C 0.685 175.388 174.700 0.005 0.000 0.995 23 T CA 0.762 62.865 62.100 0.005 0.000 1.060 23 T CB 1.230 70.101 68.868 0.006 0.000 0.967 23 T HN 1.915 nan 8.240 nan 0.000 0.476 24 G N 1.929 110.733 108.800 0.006 0.000 2.240 24 G HA2 0.257 4.217 3.960 -0.000 0.000 0.199 24 G HA3 0.257 4.217 3.960 -0.000 0.000 0.199 24 G C -0.993 173.911 174.900 0.007 0.000 1.342 24 G CA -0.562 44.543 45.100 0.008 0.000 1.145 24 G HN 0.773 nan 8.290 nan 0.000 0.477 25 S N -0.703 115.002 115.700 0.008 0.000 2.570 25 S HA 0.895 5.365 4.470 -0.000 0.000 0.286 25 S C -0.286 174.316 174.600 0.004 0.000 1.099 25 S CA 0.375 58.579 58.200 0.006 0.000 0.913 25 S CB 1.580 64.788 63.200 0.012 0.000 1.085 25 S HN 1.961 nan 8.310 nan 0.000 0.480 26 A N 1.899 124.714 122.820 -0.008 0.000 2.449 26 A HA 0.872 5.192 4.320 -0.000 0.000 0.302 26 A C -1.522 176.036 177.584 -0.043 0.000 1.048 26 A CA -0.562 51.464 52.037 -0.018 0.000 0.708 26 A CB 1.406 20.392 19.000 -0.024 0.000 1.274 26 A HN 0.633 nan 8.150 nan 0.000 0.410 27 V N 0.960 120.836 119.914 -0.064 0.000 2.733 27 V HA 0.899 5.019 4.120 -0.000 0.000 0.306 27 V C 0.450 176.324 176.094 -0.366 0.000 1.084 27 V CA 0.477 62.683 62.300 -0.157 0.000 0.905 27 V CB 1.723 33.515 31.823 -0.051 0.000 1.010 27 V HN 1.893 nan 8.190 nan 0.000 0.424 28 G N 2.949 111.358 108.800 -0.651 0.000 2.341 28 G HA2 0.405 4.365 3.960 -0.000 0.000 0.299 28 G HA3 0.405 4.365 3.960 -0.000 0.000 0.299 28 G C -1.582 172.897 174.900 -0.703 0.000 1.274 28 G CA -0.614 43.920 45.100 -0.943 0.000 0.853 28 G HN 0.666 nan 8.290 nan 0.000 0.493 29 E N -0.015 119.944 120.200 -0.401 0.000 2.194 29 E HA 0.464 4.814 4.350 -0.000 0.000 0.284 29 E C -0.212 176.323 176.600 -0.108 0.000 1.035 29 E CA -0.442 55.870 56.400 -0.146 0.000 0.836 29 E CB 1.166 30.871 29.700 0.009 0.000 1.070 29 E HN 0.268 nan 8.360 nan 0.000 0.401 30 V N 5.812 125.674 119.914 -0.087 0.000 2.488 30 V HA 0.187 4.307 4.120 -0.000 0.000 0.277 30 V C 0.356 176.414 176.094 -0.059 0.000 1.046 30 V CA -0.260 61.996 62.300 -0.074 0.000 0.986 30 V CB 0.760 32.544 31.823 -0.066 0.000 0.989 30 V HN 0.535 nan 8.190 nan 0.000 0.475 31 V N 3.164 123.022 119.914 -0.092 0.000 3.074 31 V HA 0.835 4.955 4.120 -0.000 0.000 0.314 31 V C -0.818 175.222 176.094 -0.090 0.000 1.117 31 V CA -1.038 61.162 62.300 -0.167 0.000 1.014 31 V CB 2.074 33.639 31.823 -0.430 0.000 1.057 31 V HN 0.718 nan 8.190 nan 0.000 0.438 32 F N 1.231 121.142 119.950 -0.067 0.000 2.508 32 F HA 0.822 5.349 4.527 -0.000 0.000 0.325 32 F C -0.728 175.113 175.800 0.068 0.000 1.090 32 F CA -1.121 56.859 58.000 -0.033 0.000 0.945 32 F CB 1.637 40.602 39.000 -0.059 0.000 1.156 32 F HN 0.701 nan 8.300 nan 0.000 0.463 33 N N 1.541 120.400 118.700 0.264 0.000 2.296 33 N HA 0.225 4.965 4.740 -0.000 0.000 0.294 33 N C 0.112 175.812 175.510 0.317 0.000 1.033 33 N CA -0.124 53.084 53.050 0.263 0.000 0.839 33 N CB 2.161 40.758 38.487 0.184 0.000 1.395 33 N HN 0.896 nan 8.380 nan 0.000 0.479 34 T N -0.908 113.851 114.554 0.342 0.000 3.107 34 T HA 0.148 4.498 4.350 -0.000 0.000 0.249 34 T C 0.567 175.395 174.700 0.213 0.000 1.096 34 T CA -0.073 62.197 62.100 0.284 0.000 1.012 34 T CB -0.188 68.863 68.868 0.304 0.000 0.977 34 T HN 0.284 nan 8.240 nan 0.000 0.527 35 S N 1.834 117.654 115.700 0.200 0.000 2.544 35 S HA 0.200 4.670 4.470 -0.000 0.000 0.290 35 S C 1.082 175.767 174.600 0.141 0.000 1.276 35 S CA -0.126 58.166 58.200 0.153 0.000 1.075 35 S CB 0.165 63.451 63.200 0.142 0.000 0.849 35 S HN 0.431 nan 8.310 nan 0.000 0.494 36 M N 2.304 121.943 119.600 0.065 0.000 2.541 36 M HA 0.033 4.513 4.480 -0.000 0.000 0.252 36 M C 0.860 177.154 176.300 -0.011 0.000 1.125 36 M CA 0.363 55.637 55.300 -0.044 0.000 1.091 36 M CB -0.082 32.353 32.600 -0.275 0.000 1.420 36 M HN 0.716 nan 8.290 nan 0.000 0.486 37 T N -3.781 110.793 114.554 0.032 0.000 2.883 37 T HA 0.660 5.010 4.350 -0.000 0.000 0.296 37 T C 0.606 175.308 174.700 0.002 0.000 1.117 37 T CA -0.099 62.013 62.100 0.020 0.000 1.006 37 T CB 1.982 70.831 68.868 -0.032 0.000 1.191 37 T HN 0.304 nan 8.240 nan 0.000 0.508 38 G N 0.856 109.585 108.800 -0.118 0.000 2.182 38 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 38 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 38 G C 0.341 175.122 174.900 -0.198 0.000 1.042 38 G CA 0.693 45.672 45.100 -0.201 0.000 0.775 38 G HN 1.466 nan 8.290 nan 0.000 0.501 39 Y N -1.828 118.442 120.300 -0.050 0.000 2.403 39 Y HA 0.008 4.558 4.550 -0.000 0.000 0.291 39 Y C 2.294 178.132 175.900 -0.102 0.000 1.143 39 Y CA 1.683 59.742 58.100 -0.069 0.000 1.257 39 Y CB -0.317 38.112 38.460 -0.052 0.000 0.984 39 Y HN 0.467 nan 8.280 nan 0.000 0.550 40 Q N 0.804 120.364 119.800 -0.400 0.000 2.137 40 Q HA -0.140 4.200 4.340 -0.000 0.000 0.198 40 Q C 1.590 177.508 176.000 -0.136 0.000 0.960 40 Q CA 1.427 57.087 55.803 -0.237 0.000 0.847 40 Q CB 0.064 28.550 28.738 -0.419 0.000 0.915 40 Q HN 0.654 nan 8.270 nan 0.000 0.448 41 E N 0.449 120.549 120.200 -0.167 0.000 2.150 41 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 41 E C 1.850 178.443 176.600 -0.013 0.000 0.985 41 E CA 1.073 57.423 56.400 -0.084 0.000 0.814 41 E CB 0.050 29.685 29.700 -0.109 0.000 0.752 41 E HN 0.392 nan 8.360 nan 0.000 0.466 42 I N 0.437 120.987 120.570 -0.033 0.000 2.142 42 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 42 I C 1.997 178.067 176.117 -0.078 0.000 1.078 42 I CA 1.066 62.342 61.300 -0.041 0.000 1.343 42 I CB -0.193 37.746 38.000 -0.101 0.000 1.046 42 I HN 0.122 nan 8.210 nan 0.000 0.405 43 L N 0.193 121.383 121.223 -0.055 0.000 2.131 43 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 43 L C 2.393 179.318 176.870 0.092 0.000 1.092 43 L CA 1.764 56.600 54.840 -0.008 0.000 0.759 43 L CB -0.967 41.114 42.059 0.037 0.000 0.903 43 L HN 0.396 nan 8.230 nan 0.000 0.435 44 T N -4.279 110.339 114.554 0.106 0.000 3.219 44 T HA 0.008 4.358 4.350 -0.000 0.000 0.249 44 T C 0.392 175.255 174.700 0.271 0.000 1.099 44 T CA -0.377 61.819 62.100 0.160 0.000 0.988 44 T CB -0.465 68.470 68.868 0.112 0.000 0.999 44 T HN 0.058 nan 8.240 nan 0.000 0.550 45 D N 2.193 122.765 120.400 0.286 0.000 2.316 45 D HA 0.288 4.928 4.640 -0.000 0.000 0.245 45 D C -1.577 174.892 176.300 0.282 0.000 1.171 45 D CA -2.682 51.483 54.000 0.274 0.000 0.856 45 D CB 1.839 42.828 40.800 0.315 0.000 1.090 45 D HN -0.032 nan 8.370 nan 0.000 0.476 46 P HA -0.142 nan 4.420 nan 0.000 0.217 46 P C 1.076 178.313 177.300 -0.106 0.000 1.148 46 P CA 0.949 63.827 63.100 -0.371 0.000 0.828 46 P CB 0.150 31.585 31.700 -0.442 0.000 0.783 47 S N -1.975 113.701 115.700 -0.041 0.000 2.462 47 S HA -0.176 4.294 4.470 -0.000 0.000 0.243 47 S C 1.248 175.752 174.600 -0.160 0.000 1.003 47 S CA 1.070 59.212 58.200 -0.097 0.000 0.970 47 S CB -1.175 61.955 63.200 -0.118 0.000 0.762 47 S HN 0.281 nan 8.310 nan 0.000 0.510 48 Y N 1.637 121.990 120.300 0.089 0.000 2.490 48 Y HA 0.288 4.838 4.550 -0.000 0.000 0.281 48 Y C 1.403 177.362 175.900 0.097 0.000 1.174 48 Y CA -0.494 57.659 58.100 0.089 0.000 1.295 48 Y CB -0.294 38.211 38.460 0.076 0.000 1.062 48 Y HN 0.076 nan 8.280 nan 0.000 0.522 49 S N 1.376 117.192 115.700 0.194 0.000 2.593 49 S HA -0.048 4.422 4.470 -0.000 0.000 0.300 49 S C 0.921 175.620 174.600 0.166 0.000 1.267 49 S CA -0.016 58.294 58.200 0.184 0.000 1.065 49 S CB 0.069 63.351 63.200 0.137 0.000 0.807 49 S HN 0.580 nan 8.310 nan 0.000 0.499 50 R N 0.865 121.462 120.500 0.162 0.000 3.977 50 R HA -0.162 4.178 4.340 -0.000 0.000 0.428 50 R C -0.430 175.899 176.300 0.048 0.000 1.079 50 R CA 1.371 57.559 56.100 0.147 0.000 1.269 50 R CB -2.252 28.215 30.300 0.279 0.000 1.856 50 R HN 0.821 nan 8.270 nan 0.000 0.551 51 Q N 0.456 120.299 119.800 0.071 0.000 2.309 51 Q HA 0.607 4.947 4.340 -0.000 0.000 0.264 51 Q C -0.045 175.957 176.000 0.003 0.000 1.008 51 Q CA -0.775 55.041 55.803 0.021 0.000 0.853 51 Q CB 1.953 30.744 28.738 0.089 0.000 1.314 51 Q HN 0.104 nan 8.270 nan 0.000 0.448 52 I N 2.628 123.160 120.570 -0.064 0.000 2.291 52 I HA 0.121 4.291 4.170 -0.000 0.000 0.292 52 I C -0.408 175.663 176.117 -0.075 0.000 1.064 52 I CA -0.598 60.660 61.300 -0.071 0.000 1.269 52 I CB 0.921 38.860 38.000 -0.103 0.000 1.418 52 I HN 0.302 nan 8.210 nan 0.000 0.485 53 V N 6.122 125.983 119.914 -0.089 0.000 2.479 53 V HA 0.063 4.183 4.120 -0.000 0.000 0.281 53 V C 0.595 176.621 176.094 -0.114 0.000 1.031 53 V CA 0.194 62.412 62.300 -0.137 0.000 1.038 53 V CB 0.673 32.330 31.823 -0.277 0.000 0.981 53 V HN 0.666 nan 8.190 nan 0.000 0.478 54 T N 7.225 121.732 114.554 -0.078 0.000 2.771 54 T HA 0.580 4.930 4.350 -0.000 0.000 0.281 54 T C -0.279 174.423 174.700 0.003 0.000 0.982 54 T CA -0.354 61.714 62.100 -0.054 0.000 0.978 54 T CB 0.884 69.724 68.868 -0.047 0.000 0.930 54 T HN 0.362 nan 8.240 nan 0.000 0.447 55 L N 3.346 124.556 121.223 -0.023 0.000 2.296 55 L HA 0.327 4.667 4.340 -0.000 0.000 0.286 55 L C 1.937 178.815 176.870 0.012 0.000 1.023 55 L CA -0.675 54.179 54.840 0.023 0.000 0.812 55 L CB 1.659 43.721 42.059 0.004 0.000 1.223 55 L HN 0.850 nan 8.230 nan 0.000 0.421 56 T N -0.375 114.225 114.554 0.076 0.000 2.904 56 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 56 T C 0.625 175.339 174.700 0.023 0.000 1.059 56 T CA 0.561 62.674 62.100 0.021 0.000 1.137 56 T CB -0.214 68.675 68.868 0.034 0.000 0.879 56 T HN 0.319 nan 8.240 nan 0.000 0.467 57 Y N 5.189 125.483 120.300 -0.010 0.000 2.537 57 Y HA 0.264 4.814 4.550 -0.000 0.000 0.339 57 Y C -1.510 174.352 175.900 -0.064 0.000 1.066 57 Y CA -3.238 54.855 58.100 -0.013 0.000 1.357 57 Y CB 0.930 39.411 38.460 0.035 0.000 1.175 57 Y HN -0.011 nan 8.280 nan 0.000 0.525 58 P HA -0.221 nan 4.420 nan 0.000 0.215 58 P C -0.186 176.612 177.300 -0.836 0.000 1.157 58 P CA 1.658 64.288 63.100 -0.783 0.000 0.874 58 P CB 0.065 31.343 31.700 -0.703 0.000 0.790 59 H N 0.317 118.904 119.070 -0.806 0.000 2.911 59 H HA 0.215 4.771 4.556 -0.000 0.000 0.273 59 H C 0.207 175.432 175.328 -0.171 0.000 1.157 59 H CA -0.176 55.674 56.048 -0.330 0.000 1.402 59 H CB 0.042 29.734 29.762 -0.117 0.000 1.463 59 H HN 0.068 nan 8.280 nan 0.000 0.475 60 I N 1.481 121.963 120.570 -0.147 0.000 2.378 60 I HA 0.223 4.392 4.170 -0.000 0.000 0.291 60 I C 1.240 177.082 176.117 -0.459 0.000 0.992 60 I CA -0.129 60.978 61.300 -0.321 0.000 1.154 60 I CB 1.443 39.218 38.000 -0.375 0.000 1.315 60 I HN 0.862 nan 8.210 nan 0.000 0.448 61 G N 5.166 113.556 108.800 -0.683 0.000 2.183 61 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.168 61 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.168 61 G C 0.776 175.688 174.900 0.021 0.000 1.008 61 G CA -0.255 44.620 45.100 -0.375 0.000 0.677 61 G HN 0.484 nan 8.290 nan 0.000 0.498 62 N N 0.355 119.106 118.700 0.084 0.000 2.192 62 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 62 N C 2.304 177.885 175.510 0.119 0.000 1.013 62 N CA 2.105 55.219 53.050 0.108 0.000 0.863 62 N CB -0.175 38.392 38.487 0.134 0.000 0.990 62 N HN 1.128 nan 8.380 nan 0.000 0.430 63 V N -3.971 116.055 119.914 0.186 0.000 3.376 63 V HA 0.540 4.660 4.120 -0.000 0.000 0.313 63 V C 1.175 177.299 176.094 0.049 0.000 1.393 63 V CA 0.099 62.448 62.300 0.082 0.000 1.125 63 V CB -0.372 31.458 31.823 0.011 0.000 1.037 63 V HN 0.300 nan 8.190 nan 0.000 0.440 64 G N 1.599 110.463 108.800 0.107 0.000 2.547 64 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.271 64 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.271 64 G C 0.144 175.031 174.900 -0.022 0.000 1.209 64 G CA 0.928 46.055 45.100 0.045 0.000 0.959 64 G HN 1.864 nan 8.290 nan 0.000 0.563 65 T N -2.277 112.206 114.554 -0.118 0.000 2.843 65 T HA 0.721 5.071 4.350 -0.000 0.000 0.302 65 T C -0.650 173.945 174.700 -0.175 0.000 1.232 65 T CA 0.238 62.181 62.100 -0.262 0.000 1.009 65 T CB 2.083 70.616 68.868 -0.558 0.000 1.254 65 T HN 2.370 nan 8.240 nan 0.000 0.504 66 N N -1.002 117.583 118.700 -0.191 0.000 2.961 66 N HA 0.407 5.147 4.740 -0.000 0.000 0.245 66 N C -0.519 174.962 175.510 -0.049 0.000 1.404 66 N CA -0.806 52.190 53.050 -0.090 0.000 0.880 66 N CB 0.881 39.306 38.487 -0.103 0.000 1.461 66 N HN 0.334 nan 8.380 nan 0.000 0.510 67 D N 0.304 120.717 120.400 0.021 0.000 2.097 67 D HA -0.042 4.598 4.640 -0.000 0.000 0.197 67 D C 1.909 178.227 176.300 0.031 0.000 0.984 67 D CA 2.027 56.062 54.000 0.059 0.000 0.826 67 D CB -0.615 40.232 40.800 0.079 0.000 0.973 67 D HN 0.684 nan 8.370 nan 0.000 0.460 68 A N 0.600 123.428 122.820 0.014 0.000 2.131 68 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 68 A C 1.153 178.667 177.584 -0.117 0.000 1.158 68 A CA 1.398 53.432 52.037 -0.005 0.000 0.665 68 A CB -0.199 18.837 19.000 0.060 0.000 0.795 68 A HN 0.032 nan 8.150 nan 0.000 0.460 69 D N 0.341 120.653 120.400 -0.146 0.000 2.342 69 D HA 0.100 4.740 4.640 -0.000 0.000 0.221 69 D C -0.173 176.055 176.300 -0.120 0.000 1.101 69 D CA 0.100 53.982 54.000 -0.196 0.000 0.837 69 D CB 0.073 40.706 40.800 -0.278 0.000 0.938 69 D HN 0.728 nan 8.370 nan 0.000 0.508 70 E N 0.616 120.797 120.200 -0.032 0.000 2.174 70 E HA 0.234 4.584 4.350 -0.000 0.000 0.282 70 E C 0.475 177.107 176.600 0.053 0.000 0.992 70 E CA -0.501 55.920 56.400 0.034 0.000 0.803 70 E CB 1.771 31.534 29.700 0.105 0.000 1.090 70 E HN -0.218 nan 8.360 nan 0.000 0.396 71 E N 1.222 121.460 120.200 0.063 0.000 2.230 71 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 71 E C 0.678 177.349 176.600 0.118 0.000 0.987 71 E CA 0.616 57.059 56.400 0.072 0.000 0.841 71 E CB 0.376 30.104 29.700 0.046 0.000 0.783 71 E HN 0.608 nan 8.360 nan 0.000 0.481 72 S N -1.584 114.215 115.700 0.166 0.000 2.851 72 S HA 0.313 4.783 4.470 -0.000 0.000 0.313 72 S C 1.063 175.774 174.600 0.185 0.000 1.163 72 S CA 0.002 58.332 58.200 0.217 0.000 0.850 72 S CB 1.264 64.679 63.200 0.358 0.000 1.245 72 S HN -0.054 nan 8.310 nan 0.000 0.558 73 S N 0.177 115.988 115.700 0.185 0.000 2.436 73 S HA 0.100 4.570 4.470 -0.000 0.000 0.228 73 S C 0.742 175.391 174.600 0.081 0.000 1.014 73 S CA 0.366 58.640 58.200 0.123 0.000 0.950 73 S CB -0.793 62.468 63.200 0.102 0.000 0.784 73 S HN 0.894 nan 8.310 nan 0.000 0.504 74 Q N -0.421 119.373 119.800 -0.010 0.000 2.683 74 Q HA 0.692 5.032 4.340 -0.000 0.000 0.302 74 Q C -1.498 174.362 176.000 -0.234 0.000 1.042 74 Q CA -1.168 54.568 55.803 -0.111 0.000 0.773 74 Q CB 1.596 30.203 28.738 -0.218 0.000 1.508 74 Q HN -0.042 nan 8.270 nan 0.000 0.459 75 V N 2.515 122.333 119.914 -0.160 0.000 2.372 75 V HA 0.051 4.171 4.120 -0.000 0.000 0.261 75 V C 0.651 176.662 176.094 -0.140 0.000 1.055 75 V CA -0.158 62.075 62.300 -0.113 0.000 0.930 75 V CB 0.050 31.805 31.823 -0.112 0.000 1.031 75 V HN 0.739 nan 8.190 nan 0.000 0.479 76 H N 3.100 122.234 119.070 0.106 0.000 2.512 76 H HA 0.201 4.757 4.556 -0.000 0.000 0.279 76 H C 1.445 176.848 175.328 0.125 0.000 0.999 76 H CA 0.788 56.911 56.048 0.124 0.000 1.283 76 H CB 0.367 30.216 29.762 0.145 0.000 1.421 76 H HN 0.676 nan 8.280 nan 0.000 0.554 77 A N 1.285 124.219 122.820 0.190 0.000 2.531 77 A HA -0.025 4.295 4.320 -0.000 0.000 0.236 77 A C 1.488 179.119 177.584 0.078 0.000 1.062 77 A CA -0.040 52.071 52.037 0.124 0.000 0.760 77 A CB 0.529 19.540 19.000 0.018 0.000 0.995 77 A HN 0.231 nan 8.150 nan 0.000 0.501 78 Q N 0.701 120.536 119.800 0.060 0.000 2.269 78 Q HA 0.266 4.606 4.340 -0.000 0.000 0.201 78 Q C 0.683 176.683 176.000 -0.001 0.000 0.946 78 Q CA 1.531 57.352 55.803 0.029 0.000 0.877 78 Q CB 0.145 28.882 28.738 -0.001 0.000 0.963 78 Q HN 1.059 nan 8.270 nan 0.000 0.472 79 G N -0.964 107.827 108.800 -0.016 0.000 2.645 79 G HA2 0.538 4.498 3.960 -0.000 0.000 0.292 79 G HA3 0.538 4.498 3.960 -0.000 0.000 0.292 79 G C -2.281 172.589 174.900 -0.050 0.000 1.415 79 G CA -0.534 44.546 45.100 -0.034 0.000 0.785 79 G HN 0.099 nan 8.290 nan 0.000 0.483 80 L N 0.176 121.365 121.223 -0.057 0.000 2.562 80 L HA 0.707 5.047 4.340 -0.000 0.000 0.266 80 L C -1.288 175.532 176.870 -0.082 0.000 0.949 80 L CA -0.550 54.247 54.840 -0.072 0.000 0.879 80 L CB 2.124 44.147 42.059 -0.059 0.000 1.278 80 L HN 0.494 nan 8.230 nan 0.000 0.404 81 V N 6.234 126.086 119.914 -0.103 0.000 2.448 81 V HA 0.668 4.788 4.120 -0.000 0.000 0.295 81 V C 0.059 176.075 176.094 -0.129 0.000 1.025 81 V CA -0.448 61.779 62.300 -0.121 0.000 0.859 81 V CB 1.361 33.091 31.823 -0.155 0.000 0.988 81 V HN 0.781 nan 8.190 nan 0.000 0.431 82 I N 1.639 122.130 120.570 -0.131 0.000 3.174 82 I HA 0.728 4.898 4.170 -0.000 0.000 0.313 82 I C 0.599 176.622 176.117 -0.158 0.000 1.155 82 I CA -1.020 60.190 61.300 -0.150 0.000 0.977 82 I CB 2.588 40.490 38.000 -0.163 0.000 1.248 82 I HN 0.448 nan 8.210 nan 0.000 0.453 83 R N 1.295 121.676 120.500 -0.198 0.000 2.090 83 R HA 0.262 4.602 4.340 -0.000 0.000 0.219 83 R C -0.157 176.019 176.300 -0.207 0.000 1.100 83 R CA 1.398 57.376 56.100 -0.204 0.000 0.991 83 R CB 0.049 30.193 30.300 -0.260 0.000 0.893 83 R HN 0.858 nan 8.270 nan 0.000 0.443 84 D N -0.182 120.063 120.400 -0.259 0.000 2.970 84 D HA 0.130 4.770 4.640 -0.000 0.000 0.230 84 D C -1.642 174.582 176.300 -0.127 0.000 1.276 84 D CA -0.664 53.213 54.000 -0.205 0.000 0.910 84 D CB 1.533 42.158 40.800 -0.292 0.000 1.590 84 D HN 0.050 nan 8.370 nan 0.000 0.551 85 L N 5.583 126.766 121.223 -0.068 0.000 2.257 85 L HA 0.483 4.823 4.340 -0.000 0.000 0.290 85 L C -2.320 174.557 176.870 0.012 0.000 1.044 85 L CA -1.309 53.501 54.840 -0.049 0.000 0.810 85 L CB 1.028 43.056 42.059 -0.052 0.000 1.193 85 L HN 0.198 nan 8.230 nan 0.000 0.425 86 P HA 0.060 nan 4.420 nan 0.000 0.272 86 P C 1.013 178.321 177.300 0.014 0.000 1.223 86 P CA -0.173 62.952 63.100 0.042 0.000 0.784 86 P CB 0.852 32.562 31.700 0.016 0.000 0.923 87 L N 1.087 122.315 121.223 0.010 0.000 2.127 87 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 87 L C 1.401 178.275 176.870 0.008 0.000 1.089 87 L CA 1.607 56.451 54.840 0.007 0.000 0.757 87 L CB -0.581 41.481 42.059 0.004 0.000 0.899 87 L HN 0.481 nan 8.230 nan 0.000 0.434 88 I N -5.023 115.551 120.570 0.006 0.000 3.095 88 I HA 0.741 4.910 4.170 -0.000 0.000 0.310 88 I C -0.737 175.389 176.117 0.015 0.000 1.196 88 I CA -1.085 60.222 61.300 0.012 0.000 0.985 88 I CB 1.951 39.959 38.000 0.013 0.000 1.250 88 I HN -0.282 nan 8.210 nan 0.000 0.446 89 A N 1.881 124.715 122.820 0.023 0.000 2.312 89 A HA 0.782 5.102 4.320 -0.000 0.000 0.326 89 A C -0.241 177.362 177.584 0.033 0.000 1.172 89 A CA -0.455 51.602 52.037 0.032 0.000 0.821 89 A CB 1.158 20.177 19.000 0.033 0.000 1.166 89 A HN 0.784 nan 8.150 nan 0.000 0.493 90 S N 2.399 118.122 115.700 0.039 0.000 2.383 90 S HA 0.462 4.932 4.470 -0.000 0.000 0.196 90 S C -1.191 173.446 174.600 0.061 0.000 1.364 90 S CA -0.681 57.546 58.200 0.046 0.000 1.212 90 S CB -0.279 62.944 63.200 0.039 0.000 1.171 90 S HN 0.874 nan 8.310 nan 0.000 0.456 91 N N 2.964 121.702 118.700 0.064 0.000 2.516 91 N HA 0.147 4.887 4.740 -0.000 0.000 0.268 91 N C 0.417 175.980 175.510 0.088 0.000 1.096 91 N CA -0.574 52.525 53.050 0.082 0.000 0.954 91 N CB 0.841 39.325 38.487 -0.006 0.000 1.676 91 N HN 0.402 nan 8.380 nan 0.000 0.490 92 F N 2.964 122.935 119.950 0.034 0.000 2.449 92 F HA 0.135 4.662 4.527 -0.000 0.000 0.299 92 F C 1.475 177.302 175.800 0.045 0.000 1.092 92 F CA 0.719 58.741 58.000 0.038 0.000 1.446 92 F CB -0.191 38.833 39.000 0.041 0.000 1.084 92 F HN 0.384 nan 8.300 nan 0.000 0.567 93 R N 0.277 120.385 120.500 -0.654 0.000 2.280 93 R HA 0.050 4.390 4.340 -0.000 0.000 0.195 93 R C 0.351 176.520 176.300 -0.218 0.000 0.935 93 R CA 0.093 55.881 56.100 -0.519 0.000 1.033 93 R CB -0.555 29.355 30.300 -0.651 0.000 0.964 93 R HN 0.242 nan 8.270 nan 0.000 0.489 94 N N 1.417 120.031 118.700 -0.144 0.000 2.454 94 N HA -0.067 4.673 4.740 -0.000 0.000 0.254 94 N C 0.648 176.139 175.510 -0.031 0.000 1.228 94 N CA 0.769 53.775 53.050 -0.074 0.000 0.900 94 N CB 0.988 39.458 38.487 -0.028 0.000 1.089 94 N HN 0.082 nan 8.380 nan 0.000 0.449 95 T N -0.649 113.896 114.554 -0.015 0.000 2.986 95 T HA 0.264 4.614 4.350 -0.000 0.000 0.264 95 T C 0.029 174.756 174.700 0.045 0.000 0.964 95 T CA -0.425 61.688 62.100 0.020 0.000 0.895 95 T CB -0.052 68.835 68.868 0.033 0.000 1.163 95 T HN 0.620 nan 8.240 nan 0.000 0.517 96 E N 1.839 122.063 120.200 0.040 0.000 2.478 96 E HA 0.227 4.576 4.350 -0.000 0.000 0.293 96 E C -1.546 175.089 176.600 0.058 0.000 1.011 96 E CA -0.769 55.675 56.400 0.074 0.000 0.834 96 E CB 1.334 31.122 29.700 0.147 0.000 1.226 96 E HN 0.317 nan 8.360 nan 0.000 0.419 97 D N 3.237 123.675 120.400 0.063 0.000 2.352 97 D HA -0.073 4.567 4.640 -0.000 0.000 0.238 97 D C 0.985 177.329 176.300 0.074 0.000 1.286 97 D CA -0.357 53.675 54.000 0.053 0.000 0.923 97 D CB 1.037 41.864 40.800 0.045 0.000 1.146 97 D HN 0.408 nan 8.370 nan 0.000 0.471 98 L N 0.674 121.926 121.223 0.049 0.000 2.095 98 L HA -0.125 4.215 4.340 -0.000 0.000 0.204 98 L C 2.590 179.521 176.870 0.102 0.000 1.080 98 L CA 1.527 56.402 54.840 0.059 0.000 0.759 98 L CB -0.851 41.192 42.059 -0.026 0.000 0.914 98 L HN 0.558 nan 8.230 nan 0.000 0.439 99 S N -1.345 114.392 115.700 0.061 0.000 2.370 99 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 99 S C 2.144 176.797 174.600 0.089 0.000 1.033 99 S CA 1.652 59.886 58.200 0.058 0.000 1.011 99 S CB -0.306 62.913 63.200 0.032 0.000 0.852 99 S HN 0.616 nan 8.310 nan 0.000 0.457 100 S N -0.177 115.585 115.700 0.103 0.000 2.353 100 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 100 S C 1.565 176.263 174.600 0.164 0.000 1.035 100 S CA 1.560 59.827 58.200 0.111 0.000 1.025 100 S CB -0.645 62.616 63.200 0.103 0.000 0.902 100 S HN 0.736 nan 8.310 nan 0.000 0.440 101 Y N 2.060 122.401 120.300 0.068 0.000 2.207 101 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 101 Y C 1.934 177.925 175.900 0.151 0.000 1.156 101 Y CA 1.280 59.450 58.100 0.116 0.000 1.182 101 Y CB -0.352 38.142 38.460 0.057 0.000 0.979 101 Y HN 0.154 nan 8.280 nan 0.000 0.521 102 L N 0.012 121.368 121.223 0.223 0.000 2.012 102 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 102 L C 2.450 179.359 176.870 0.064 0.000 1.073 102 L CA 1.850 56.763 54.840 0.121 0.000 0.748 102 L CB -0.510 41.609 42.059 0.100 0.000 0.891 102 L HN 0.206 nan 8.230 nan 0.000 0.431 103 K N -0.347 120.087 120.400 0.057 0.000 2.057 103 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 103 K C 2.178 178.775 176.600 -0.005 0.000 1.049 103 K CA 1.188 57.490 56.287 0.025 0.000 0.931 103 K CB -0.236 32.280 32.500 0.027 0.000 0.714 103 K HN 0.204 nan 8.250 nan 0.000 0.440 104 R N 0.699 121.193 120.500 -0.009 0.000 2.127 104 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 104 R C 1.340 177.491 176.300 -0.248 0.000 1.134 104 R CA 1.488 57.525 56.100 -0.104 0.000 0.975 104 R CB -0.078 30.168 30.300 -0.089 0.000 0.865 104 R HN 0.415 nan 8.270 nan 0.000 0.447 105 H N -0.544 118.400 119.070 -0.210 0.000 2.551 105 H HA 0.119 4.675 4.556 -0.000 0.000 0.271 105 H C 0.067 175.325 175.328 -0.116 0.000 0.984 105 H CA -0.030 55.895 56.048 -0.206 0.000 1.164 105 H CB 0.369 29.940 29.762 -0.317 0.000 1.437 105 H HN 0.293 nan 8.280 nan 0.000 0.550 106 N N 1.083 119.783 118.700 -0.001 0.000 2.780 106 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 106 N C -0.756 174.761 175.510 0.013 0.000 1.102 106 N CA 0.216 53.263 53.050 -0.004 0.000 0.697 106 N CB -0.941 37.534 38.487 -0.020 0.000 1.028 106 N HN 0.219 nan 8.380 nan 0.000 0.554 107 I N 1.239 121.824 120.570 0.025 0.000 2.325 107 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 107 I C 1.207 177.332 176.117 0.012 0.000 1.019 107 I CA -0.546 60.767 61.300 0.021 0.000 1.302 107 I CB 0.991 39.007 38.000 0.027 0.000 1.401 107 I HN -0.228 nan 8.210 nan 0.000 0.485 108 V N 6.063 125.980 119.914 0.005 0.000 2.637 108 V HA 0.521 4.641 4.120 -0.000 0.000 0.296 108 V C 0.641 176.729 176.094 -0.009 0.000 1.046 108 V CA -0.141 62.158 62.300 -0.002 0.000 1.066 108 V CB 1.037 32.857 31.823 -0.005 0.000 0.968 108 V HN 0.956 nan 8.190 nan 0.000 0.483 109 A N 5.895 128.708 122.820 -0.012 0.000 2.515 109 A HA 0.863 5.183 4.320 -0.000 0.000 0.298 109 A C -1.097 176.470 177.584 -0.030 0.000 1.059 109 A CA -0.513 51.509 52.037 -0.024 0.000 0.698 109 A CB 1.561 20.549 19.000 -0.020 0.000 1.289 109 A HN 0.828 nan 8.150 nan 0.000 0.404 110 I N 0.909 121.452 120.570 -0.045 0.000 2.608 110 I HA 0.831 5.001 4.170 -0.000 0.000 0.295 110 I C -0.239 175.843 176.117 -0.058 0.000 1.049 110 I CA -0.647 60.627 61.300 -0.043 0.000 1.063 110 I CB 1.955 39.931 38.000 -0.041 0.000 1.248 110 I HN 1.004 nan 8.210 nan 0.000 0.424 111 A N 4.000 126.792 122.820 -0.048 0.000 2.527 111 A HA 0.677 4.997 4.320 -0.000 0.000 0.293 111 A C -0.861 176.695 177.584 -0.047 0.000 1.117 111 A CA -0.259 51.740 52.037 -0.062 0.000 0.723 111 A CB 1.125 20.085 19.000 -0.066 0.000 1.313 111 A HN 0.820 nan 8.150 nan 0.000 0.411 112 D N -0.994 119.367 120.400 -0.064 0.000 2.809 112 D HA -0.150 4.490 4.640 -0.000 0.000 0.234 112 D C -0.256 176.031 176.300 -0.022 0.000 1.111 112 D CA 1.724 55.695 54.000 -0.047 0.000 0.726 112 D CB -1.911 38.875 40.800 -0.023 0.000 1.089 112 D HN 0.942 nan 8.370 nan 0.000 0.436 113 I N -3.644 116.904 120.570 -0.037 0.000 2.846 113 I HA 0.483 4.653 4.170 -0.000 0.000 0.307 113 I C 0.349 176.459 176.117 -0.011 0.000 1.053 113 I CA -0.909 60.400 61.300 0.014 0.000 1.050 113 I CB 1.604 39.620 38.000 0.026 0.000 1.239 113 I HN -0.326 nan 8.210 nan 0.000 0.439 114 D N 3.269 123.711 120.400 0.069 0.000 2.540 114 D HA 0.001 4.641 4.640 -0.000 0.000 0.237 114 D C 1.358 177.628 176.300 -0.050 0.000 1.181 114 D CA 0.423 54.442 54.000 0.032 0.000 1.119 114 D CB 0.411 41.278 40.800 0.112 0.000 1.119 114 D HN 0.807 nan 8.370 nan 0.000 0.498 115 T N 0.196 114.670 114.554 -0.134 0.000 2.946 115 T HA -0.192 4.158 4.350 -0.000 0.000 0.271 115 T C 1.836 176.422 174.700 -0.190 0.000 1.104 115 T CA 0.676 62.656 62.100 -0.200 0.000 1.114 115 T CB 0.217 68.976 68.868 -0.181 0.000 0.867 115 T HN 0.284 nan 8.240 nan 0.000 0.513 116 R N 1.475 121.891 120.500 -0.141 0.000 2.055 116 R HA 0.049 4.389 4.340 -0.000 0.000 0.226 116 R C 2.630 178.849 176.300 -0.135 0.000 1.135 116 R CA 1.346 57.355 56.100 -0.152 0.000 0.959 116 R CB -0.231 30.001 30.300 -0.113 0.000 0.854 116 R HN 0.480 nan 8.270 nan 0.000 0.431 117 K N 0.534 120.905 120.400 -0.049 0.000 2.113 117 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 117 K C 2.005 178.630 176.600 0.042 0.000 1.047 117 K CA 1.697 58.000 56.287 0.026 0.000 0.928 117 K CB -0.254 32.324 32.500 0.129 0.000 0.716 117 K HN 0.177 nan 8.250 nan 0.000 0.446 118 L N 1.365 122.559 121.223 -0.048 0.000 2.027 118 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 118 L C 2.095 178.863 176.870 -0.171 0.000 1.074 118 L CA 2.064 56.791 54.840 -0.189 0.000 0.745 118 L CB -0.930 40.754 42.059 -0.624 0.000 0.898 118 L HN 0.200 nan 8.230 nan 0.000 0.433 119 T N -0.315 114.075 114.554 -0.273 0.000 2.720 119 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 119 T C 2.003 176.433 174.700 -0.450 0.000 1.037 119 T CA 1.714 63.511 62.100 -0.505 0.000 1.144 119 T CB -0.170 68.244 68.868 -0.756 0.000 0.864 119 T HN 0.356 nan 8.240 nan 0.000 0.444 120 R N 0.115 120.441 120.500 -0.290 0.000 2.092 120 R HA 0.003 4.343 4.340 -0.000 0.000 0.231 120 R C 2.313 178.540 176.300 -0.122 0.000 1.119 120 R CA 0.805 56.779 56.100 -0.209 0.000 0.970 120 R CB -0.473 29.744 30.300 -0.139 0.000 0.864 120 R HN 0.228 nan 8.270 nan 0.000 0.440 121 L N 1.163 122.352 121.223 -0.057 0.000 1.994 121 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 121 L C 1.890 178.768 176.870 0.014 0.000 1.071 121 L CA 1.718 56.564 54.840 0.010 0.000 0.745 121 L CB -0.530 41.582 42.059 0.088 0.000 0.892 121 L HN 0.126 nan 8.230 nan 0.000 0.431 122 L N -0.794 120.437 121.223 0.013 0.000 2.141 122 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 122 L C 2.755 179.633 176.870 0.013 0.000 1.094 122 L CA 1.228 56.110 54.840 0.070 0.000 0.763 122 L CB -0.611 41.553 42.059 0.176 0.000 0.908 122 L HN 0.344 nan 8.230 nan 0.000 0.437 123 R N 0.268 120.667 120.500 -0.167 0.000 2.061 123 R HA -0.149 4.191 4.340 -0.000 0.000 0.230 123 R C 2.218 178.499 176.300 -0.032 0.000 1.140 123 R CA 1.382 57.214 56.100 -0.448 0.000 0.940 123 R CB 0.006 30.010 30.300 -0.492 0.000 0.839 123 R HN 0.234 nan 8.270 nan 0.000 0.429 124 E N 0.712 120.904 120.200 -0.014 0.000 2.047 124 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 124 E C 1.860 178.505 176.600 0.075 0.000 0.987 124 E CA 1.329 57.755 56.400 0.043 0.000 0.799 124 E CB 0.044 29.748 29.700 0.007 0.000 0.752 124 E HN 0.384 nan 8.360 nan 0.000 0.449 125 K N -0.265 120.174 120.400 0.066 0.000 2.356 125 K HA 0.169 4.489 4.320 -0.000 0.000 0.195 125 K C 0.813 177.474 176.600 0.102 0.000 1.037 125 K CA 0.526 56.857 56.287 0.074 0.000 1.014 125 K CB 0.643 33.177 32.500 0.057 0.000 0.815 125 K HN 0.162 nan 8.250 nan 0.000 0.507 126 G N 1.288 110.178 108.800 0.150 0.000 2.795 126 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.664 126 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.664 126 G C -0.417 174.567 174.900 0.140 0.000 1.381 126 G CA -0.684 44.530 45.100 0.190 0.000 0.853 126 G HN 0.319 nan 8.290 nan 0.000 0.545 127 A N 0.424 123.321 122.820 0.128 0.000 2.580 127 A HA 0.469 4.789 4.320 -0.000 0.000 0.244 127 A C 0.738 178.362 177.584 0.066 0.000 1.045 127 A CA 1.517 53.603 52.037 0.082 0.000 0.761 127 A CB 0.068 19.095 19.000 0.043 0.000 0.962 127 A HN 0.842 nan 8.150 nan 0.000 0.512 128 Q N 1.277 121.111 119.800 0.057 0.000 2.399 128 Q HA 0.336 4.676 4.340 -0.000 0.000 0.276 128 Q C -0.955 175.065 176.000 0.034 0.000 1.098 128 Q CA -1.065 54.772 55.803 0.055 0.000 0.827 128 Q CB 1.756 30.530 28.738 0.060 0.000 1.386 128 Q HN 0.842 nan 8.270 nan 0.000 0.443 129 N N -0.046 118.683 118.700 0.048 0.000 2.473 129 N HA 0.640 5.380 4.740 -0.000 0.000 0.291 129 N C -0.674 174.825 175.510 -0.019 0.000 1.083 129 N CA -0.030 53.022 53.050 0.003 0.000 0.951 129 N CB 1.864 40.430 38.487 0.131 0.000 1.164 129 N HN 0.750 nan 8.380 nan 0.000 0.480 130 G N -0.849 107.894 108.800 -0.095 0.000 2.687 130 G HA2 0.547 4.507 3.960 -0.000 0.000 0.291 130 G HA3 0.547 4.507 3.960 -0.000 0.000 0.291 130 G C -1.624 173.228 174.900 -0.081 0.000 1.420 130 G CA -0.420 44.650 45.100 -0.051 0.000 0.796 130 G HN 0.660 nan 8.290 nan 0.000 0.485 131 C N 0.133 119.410 119.300 -0.039 0.000 2.686 131 C HA 0.810 5.270 4.460 -0.000 0.000 0.318 131 C C -0.835 174.138 174.990 -0.029 0.000 1.160 131 C CA -0.805 58.188 59.018 -0.041 0.000 1.396 131 C CB 0.023 27.753 27.740 -0.017 0.000 1.924 131 C HN 0.643 nan 8.230 nan 0.000 0.471 132 I N 5.441 125.990 120.570 -0.035 0.000 2.354 132 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 132 I C -0.218 175.889 176.117 -0.016 0.000 0.989 132 I CA -0.296 60.987 61.300 -0.028 0.000 1.188 132 I CB 1.377 39.356 38.000 -0.035 0.000 1.342 132 I HN 0.526 nan 8.210 nan 0.000 0.457 133 I N 5.961 126.524 120.570 -0.011 0.000 2.382 133 I HA 0.473 4.643 4.170 -0.000 0.000 0.285 133 I C -0.013 176.105 176.117 0.002 0.000 1.007 133 I CA -0.434 60.865 61.300 -0.001 0.000 1.142 133 I CB 1.553 39.556 38.000 0.004 0.000 1.289 133 I HN 0.615 nan 8.210 nan 0.000 0.453 134 A N 5.184 128.006 122.820 0.003 0.000 2.260 134 A HA 0.924 5.244 4.320 -0.000 0.000 0.314 134 A C 0.172 177.762 177.584 0.009 0.000 1.257 134 A CA -0.162 51.878 52.037 0.005 0.000 0.871 134 A CB 0.821 19.822 19.000 0.002 0.000 1.166 134 A HN 0.898 nan 8.150 nan 0.000 0.522 135 G N 0.661 109.469 108.800 0.013 0.000 2.321 135 G HA2 0.328 4.288 3.960 -0.000 0.000 0.296 135 G HA3 0.328 4.288 3.960 -0.000 0.000 0.296 135 G C -0.184 174.726 174.900 0.016 0.000 1.287 135 G CA -0.031 45.077 45.100 0.013 0.000 0.846 135 G HN 0.324 nan 8.290 nan 0.000 0.508 136 D N -0.397 120.011 120.400 0.014 0.000 2.097 136 D HA -0.027 4.613 4.640 -0.000 0.000 0.197 136 D C 0.671 176.981 176.300 0.017 0.000 0.984 136 D CA 1.248 55.256 54.000 0.014 0.000 0.826 136 D CB 0.229 41.035 40.800 0.011 0.000 0.973 136 D HN 0.271 nan 8.370 nan 0.000 0.460 137 N N 0.126 118.838 118.700 0.019 0.000 2.711 137 N HA 0.176 4.916 4.740 -0.000 0.000 0.263 137 N C -2.676 172.850 175.510 0.027 0.000 1.667 137 N CA -0.765 52.298 53.050 0.022 0.000 0.785 137 N CB 1.726 40.222 38.487 0.016 0.000 1.231 137 N HN -0.078 nan 8.380 nan 0.000 0.503 138 P HA -0.023 nan 4.420 nan 0.000 0.262 138 P C -0.698 176.625 177.300 0.038 0.000 1.182 138 P CA 0.296 63.416 63.100 0.032 0.000 0.761 138 P CB 0.668 32.388 31.700 0.034 0.000 0.795 139 D N 2.248 122.665 120.400 0.029 0.000 2.396 139 D HA 0.232 4.871 4.640 -0.000 0.000 0.225 139 D C 1.084 177.401 176.300 0.028 0.000 1.121 139 D CA -0.288 53.729 54.000 0.029 0.000 0.853 139 D CB 1.434 42.247 40.800 0.022 0.000 1.043 139 D HN 0.296 nan 8.370 nan 0.000 0.500 140 A N 4.401 127.244 122.820 0.038 0.000 1.859 140 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 140 A C 2.170 179.766 177.584 0.020 0.000 1.198 140 A CA 2.181 54.237 52.037 0.031 0.000 0.629 140 A CB -0.836 18.196 19.000 0.053 0.000 0.830 140 A HN 0.681 nan 8.150 nan 0.000 0.446 141 A N -0.806 122.028 122.820 0.022 0.000 1.958 141 A HA -0.158 4.162 4.320 -0.000 0.000 0.221 141 A C 2.260 179.856 177.584 0.019 0.000 1.178 141 A CA 1.825 53.873 52.037 0.019 0.000 0.642 141 A CB -0.658 18.353 19.000 0.017 0.000 0.816 141 A HN 0.657 nan 8.150 nan 0.000 0.453 142 L N -0.959 120.276 121.223 0.020 0.000 2.005 142 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 142 L C 2.889 179.772 176.870 0.022 0.000 1.072 142 L CA 1.495 56.347 54.840 0.021 0.000 0.744 142 L CB -0.393 41.678 42.059 0.020 0.000 0.895 142 L HN 0.377 nan 8.230 nan 0.000 0.433 143 A N -0.417 122.414 122.820 0.018 0.000 1.902 143 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 143 A C 2.151 179.747 177.584 0.019 0.000 1.181 143 A CA 1.897 53.943 52.037 0.015 0.000 0.623 143 A CB -0.916 18.086 19.000 0.004 0.000 0.818 143 A HN 0.468 nan 8.150 nan 0.000 0.443 144 L N 0.204 121.438 121.223 0.019 0.000 2.046 144 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 144 L C 2.214 179.104 176.870 0.033 0.000 1.077 144 L CA 2.700 57.554 54.840 0.023 0.000 0.747 144 L CB -0.765 41.305 42.059 0.018 0.000 0.896 144 L HN 0.611 nan 8.230 nan 0.000 0.432 145 E N -0.454 119.765 120.200 0.031 0.000 2.051 145 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 145 E C 2.106 178.736 176.600 0.049 0.000 0.991 145 E CA 1.407 57.828 56.400 0.036 0.000 0.799 145 E CB -0.022 29.695 29.700 0.030 0.000 0.748 145 E HN 0.549 nan 8.360 nan 0.000 0.449 146 K N 0.045 120.475 120.400 0.050 0.000 2.097 146 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 146 K C 2.148 178.803 176.600 0.091 0.000 1.050 146 K CA 0.877 57.203 56.287 0.066 0.000 0.938 146 K CB -0.096 32.434 32.500 0.050 0.000 0.718 146 K HN 0.112 nan 8.250 nan 0.000 0.442 147 A N 1.961 124.821 122.820 0.066 0.000 1.858 147 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 147 A C 2.084 179.737 177.584 0.116 0.000 1.190 147 A CA 1.374 53.451 52.037 0.067 0.000 0.617 147 A CB -0.414 18.610 19.000 0.040 0.000 0.827 147 A HN 0.216 nan 8.150 nan 0.000 0.443 148 R N -0.510 120.045 120.500 0.091 0.000 2.115 148 R HA -0.013 4.327 4.340 -0.000 0.000 0.230 148 R C 2.378 178.738 176.300 0.100 0.000 1.111 148 R CA 1.055 57.209 56.100 0.089 0.000 0.976 148 R CB -0.449 29.886 30.300 0.059 0.000 0.870 148 R HN 0.506 nan 8.270 nan 0.000 0.445 149 A N 1.491 124.373 122.820 0.103 0.000 1.969 149 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 149 A C 0.790 178.444 177.584 0.116 0.000 1.169 149 A CA 0.241 52.332 52.037 0.091 0.000 0.635 149 A CB -0.478 18.571 19.000 0.081 0.000 0.810 149 A HN 0.277 nan 8.150 nan 0.000 0.445 150 F N 1.799 121.764 119.950 0.024 0.000 2.612 150 F HA 0.140 4.667 4.527 -0.000 0.000 0.389 150 F C -0.958 174.860 175.800 0.029 0.000 1.055 150 F CA -1.765 56.252 58.000 0.028 0.000 1.232 150 F CB 0.628 39.646 39.000 0.030 0.000 1.044 150 F HN 0.048 nan 8.300 nan 0.000 0.560 151 P HA 0.072 nan 4.420 nan 0.000 0.215 151 P C 0.210 177.269 177.300 -0.402 0.000 1.157 151 P CA 1.691 64.506 63.100 -0.476 0.000 0.868 151 P CB -0.285 31.116 31.700 -0.497 0.000 0.788 152 G N -1.788 106.567 108.800 -0.741 0.000 2.587 152 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 152 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 152 G C -0.197 174.708 174.900 0.008 0.000 1.236 152 G CA -0.563 44.522 45.100 -0.025 0.000 0.820 152 G HN 0.099 nan 8.290 nan 0.000 0.645 153 L N 1.036 122.402 121.223 0.240 0.000 2.291 153 L HA 0.142 4.482 4.340 -0.000 0.000 0.214 153 L C 1.778 178.794 176.870 0.245 0.000 1.120 153 L CA 0.803 55.786 54.840 0.238 0.000 0.799 153 L CB -0.698 41.537 42.059 0.294 0.000 0.925 153 L HN 0.670 nan 8.230 nan 0.000 0.446 154 N N 0.116 118.942 118.700 0.210 0.000 2.434 154 N HA 0.174 4.914 4.740 -0.000 0.000 0.268 154 N C 1.063 176.630 175.510 0.096 0.000 1.256 154 N CA 0.691 53.876 53.050 0.225 0.000 0.914 154 N CB 0.173 38.751 38.487 0.152 0.000 1.088 154 N HN 0.351 nan 8.380 nan 0.000 0.478 155 G N 3.395 112.226 108.800 0.051 0.000 2.143 155 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.249 155 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.249 155 G C 0.048 174.927 174.900 -0.036 0.000 0.981 155 G CA -0.017 45.069 45.100 -0.023 0.000 0.665 155 G HN 0.600 nan 8.290 nan 0.000 0.528 156 M N 1.784 121.374 119.600 -0.018 0.000 2.055 156 M HA 0.379 4.859 4.480 -0.000 0.000 0.347 156 M C -0.586 175.702 176.300 -0.020 0.000 1.123 156 M CA -0.750 54.543 55.300 -0.012 0.000 1.035 156 M CB 0.699 33.308 32.600 0.015 0.000 1.484 156 M HN 0.070 nan 8.290 nan 0.000 0.428 157 D N 5.257 125.647 120.400 -0.017 0.000 2.342 157 D HA 0.107 4.747 4.640 -0.000 0.000 0.260 157 D C 0.338 176.663 176.300 0.041 0.000 1.278 157 D CA 0.248 54.248 54.000 0.000 0.000 0.910 157 D CB 0.528 41.356 40.800 0.047 0.000 1.079 157 D HN 0.751 nan 8.370 nan 0.000 0.496 158 L N 3.058 124.305 121.223 0.040 0.000 2.556 158 L HA 0.179 4.519 4.340 -0.000 0.000 0.226 158 L C 2.281 179.201 176.870 0.084 0.000 1.089 158 L CA 0.114 54.995 54.840 0.069 0.000 0.864 158 L CB 0.054 42.160 42.059 0.079 0.000 1.067 158 L HN 0.396 nan 8.230 nan 0.000 0.477 159 A N 1.657 124.534 122.820 0.095 0.000 1.972 159 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 159 A C 2.286 179.989 177.584 0.198 0.000 1.169 159 A CA 1.810 53.944 52.037 0.162 0.000 0.635 159 A CB -0.297 18.839 19.000 0.227 0.000 0.810 159 A HN 0.516 nan 8.150 nan 0.000 0.446 160 K N -1.069 119.445 120.400 0.191 0.000 2.217 160 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 160 K C 1.176 177.832 176.600 0.093 0.000 1.051 160 K CA 1.236 57.606 56.287 0.140 0.000 0.952 160 K CB -0.050 32.517 32.500 0.111 0.000 0.736 160 K HN 0.123 nan 8.250 nan 0.000 0.453 161 E N 1.062 121.319 120.200 0.096 0.000 2.347 161 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 161 E C 1.691 178.349 176.600 0.096 0.000 1.008 161 E CA 1.137 57.589 56.400 0.088 0.000 0.852 161 E CB 0.486 30.241 29.700 0.091 0.000 0.783 161 E HN 0.451 nan 8.360 nan 0.000 0.505 162 V N -3.537 116.433 119.914 0.093 0.000 3.398 162 V HA 0.272 4.392 4.120 -0.000 0.000 0.298 162 V C 0.938 177.089 176.094 0.094 0.000 1.496 162 V CA 0.048 62.401 62.300 0.089 0.000 1.044 162 V CB 0.370 32.195 31.823 0.004 0.000 0.880 162 V HN -0.019 nan 8.190 nan 0.000 0.443 163 T N 1.134 115.748 114.554 0.099 0.000 2.726 163 T HA 0.291 4.641 4.350 -0.000 0.000 0.294 163 T C 0.470 175.233 174.700 0.105 0.000 1.013 163 T CA 1.042 63.198 62.100 0.094 0.000 0.996 163 T CB 1.229 70.149 68.868 0.088 0.000 1.016 163 T HN 0.654 nan 8.240 nan 0.000 0.529 164 T N 0.267 114.893 114.554 0.120 0.000 2.904 164 T HA 0.528 4.878 4.350 -0.000 0.000 0.290 164 T C 1.224 175.986 174.700 0.103 0.000 1.018 164 T CA -0.100 62.101 62.100 0.169 0.000 1.075 164 T CB 0.397 69.479 68.868 0.356 0.000 0.986 164 T HN 0.708 nan 8.240 nan 0.000 0.523 165 A N 3.368 126.245 122.820 0.094 0.000 1.975 165 A HA 0.277 4.597 4.320 -0.000 0.000 0.215 165 A C 0.710 178.329 177.584 0.057 0.000 1.170 165 A CA 0.713 52.785 52.037 0.059 0.000 0.656 165 A CB -0.094 18.934 19.000 0.046 0.000 0.821 165 A HN 0.862 nan 8.150 nan 0.000 0.449 166 E N -1.864 118.393 120.200 0.094 0.000 2.416 166 E HA 0.625 4.975 4.350 -0.000 0.000 0.273 166 E C -0.843 175.849 176.600 0.153 0.000 0.935 166 E CA -0.745 55.710 56.400 0.092 0.000 0.784 166 E CB 1.815 31.562 29.700 0.079 0.000 1.301 166 E HN 0.262 nan 8.360 nan 0.000 0.454 167 A N 1.257 124.134 122.820 0.096 0.000 2.363 167 A HA 0.539 4.859 4.320 -0.000 0.000 0.270 167 A C -1.176 176.518 177.584 0.184 0.000 1.121 167 A CA -0.168 51.908 52.037 0.066 0.000 0.800 167 A CB -0.173 18.817 19.000 -0.017 0.000 1.052 167 A HN 0.543 nan 8.150 nan 0.000 0.493 168 Y N 0.180 120.509 120.300 0.048 0.000 2.570 168 Y HA 0.762 5.312 4.550 -0.000 0.000 0.345 168 Y C 0.199 176.165 175.900 0.111 0.000 1.014 168 Y CA -1.477 56.667 58.100 0.074 0.000 1.063 168 Y CB 0.925 39.439 38.460 0.090 0.000 1.272 168 Y HN 0.509 nan 8.280 nan 0.000 0.477 169 S N 2.222 118.075 115.700 0.254 0.000 2.554 169 S HA 0.445 4.915 4.470 -0.000 0.000 0.278 169 S C -1.448 173.327 174.600 0.292 0.000 1.242 169 S CA -0.469 57.846 58.200 0.192 0.000 1.051 169 S CB 0.399 63.668 63.200 0.115 0.000 0.986 169 S HN 0.759 nan 8.310 nan 0.000 0.502 170 W N 4.378 125.725 121.300 0.078 0.000 2.781 170 W HA 0.410 5.070 4.660 -0.000 0.000 0.333 170 W C -0.445 176.105 176.519 0.052 0.000 1.047 170 W CA -0.619 56.776 57.345 0.084 0.000 1.236 170 W CB 1.665 31.162 29.460 0.061 0.000 1.394 170 W HN 0.831 nan 8.180 nan 0.000 0.466 171 T N 0.648 115.130 114.554 -0.120 0.000 3.403 171 T HA 0.121 4.471 4.350 -0.000 0.000 0.308 171 T C -0.231 174.422 174.700 -0.079 0.000 0.952 171 T CA -0.194 61.910 62.100 0.006 0.000 0.970 171 T CB 0.202 69.060 68.868 -0.017 0.000 1.189 171 T HN 0.470 nan 8.240 nan 0.000 0.528 172 Q N 1.208 120.827 119.800 -0.302 0.000 2.278 172 Q HA 0.597 4.937 4.340 -0.000 0.000 0.257 172 Q C 0.584 176.756 176.000 0.288 0.000 0.928 172 Q CA -0.554 55.194 55.803 -0.092 0.000 0.932 172 Q CB 1.049 29.586 28.738 -0.336 0.000 1.221 172 Q HN 0.546 nan 8.270 nan 0.000 0.434 173 G N 2.139 111.028 108.800 0.149 0.000 2.611 173 G HA2 0.146 4.106 3.960 -0.000 0.000 0.273 173 G HA3 0.146 4.106 3.960 -0.000 0.000 0.273 173 G C -0.463 174.531 174.900 0.158 0.000 1.305 173 G CA -0.497 44.684 45.100 0.135 0.000 1.010 173 G HN 0.607 nan 8.290 nan 0.000 0.509 174 S N -1.087 114.683 115.700 0.118 0.000 2.632 174 S HA 0.297 4.767 4.470 -0.000 0.000 0.271 174 S C -0.328 174.403 174.600 0.218 0.000 1.260 174 S CA -0.551 57.743 58.200 0.156 0.000 1.010 174 S CB 0.757 64.019 63.200 0.102 0.000 0.965 174 S HN 0.505 nan 8.310 nan 0.000 0.534 175 W N 2.759 124.081 121.300 0.036 0.000 2.112 175 W HA 0.407 5.067 4.660 -0.000 0.000 0.349 175 W C 0.157 176.698 176.519 0.037 0.000 1.289 175 W CA -0.111 57.256 57.345 0.036 0.000 1.256 175 W CB 0.387 29.868 29.460 0.036 0.000 1.148 175 W HN 0.624 nan 8.180 nan 0.000 0.590 176 T N 2.869 116.955 114.554 -0.779 0.000 2.896 176 T HA 0.259 4.609 4.350 -0.000 0.000 0.297 176 T C -0.076 173.540 174.700 -1.807 0.000 1.108 176 T CA -0.783 60.732 62.100 -0.976 0.000 1.004 176 T CB 1.592 70.212 68.868 -0.414 0.000 1.159 176 T HN 0.678 nan 8.240 nan 0.000 0.499 177 L N 1.999 122.516 121.223 -1.177 0.000 2.027 177 L HA 0.036 4.376 4.340 -0.000 0.000 0.206 177 L C 2.766 179.425 176.870 -0.352 0.000 1.074 177 L CA 2.944 57.404 54.840 -0.632 0.000 0.745 177 L CB -1.127 40.864 42.059 -0.112 0.000 0.898 177 L HN 1.053 nan 8.230 nan 0.000 0.433 178 T N -3.536 110.849 114.554 -0.281 0.000 2.737 178 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 178 T C 1.699 176.291 174.700 -0.181 0.000 1.038 178 T CA 0.976 62.974 62.100 -0.170 0.000 1.144 178 T CB -1.179 67.615 68.868 -0.122 0.000 0.866 178 T HN 0.398 nan 8.240 nan 0.000 0.434 179 G N 0.340 108.988 108.800 -0.253 0.000 3.126 179 G HA2 0.506 4.466 3.960 -0.000 0.000 0.224 179 G HA3 0.506 4.466 3.960 -0.000 0.000 0.224 179 G C 0.883 175.649 174.900 -0.224 0.000 1.142 179 G CA 0.169 45.152 45.100 -0.196 0.000 0.759 179 G HN 0.961 nan 8.290 nan 0.000 0.550 180 G N 0.268 108.809 108.800 -0.433 0.000 2.601 180 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.261 180 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.261 180 G C 0.011 174.838 174.900 -0.120 0.000 1.289 180 G CA -0.270 44.643 45.100 -0.311 0.000 0.920 180 G HN 0.615 nan 8.290 nan 0.000 0.571 181 L N 3.006 124.317 121.223 0.147 0.000 2.456 181 L HA 0.277 4.617 4.340 -0.000 0.000 0.277 181 L C -0.879 176.026 176.870 0.058 0.000 1.124 181 L CA -1.324 53.611 54.840 0.158 0.000 0.880 181 L CB 0.376 42.550 42.059 0.192 0.000 1.192 181 L HN 0.503 nan 8.230 nan 0.000 0.463 182 P HA -0.009 nan 4.420 nan 0.000 0.271 182 P C -0.789 176.504 177.300 -0.012 0.000 1.244 182 P CA -0.476 62.626 63.100 0.003 0.000 0.793 182 P CB 0.569 32.272 31.700 0.005 0.000 0.984 183 Q N -0.219 119.564 119.800 -0.028 0.000 2.286 183 Q HA 0.404 4.744 4.340 -0.000 0.000 0.257 183 Q C 0.064 176.026 176.000 -0.064 0.000 0.941 183 Q CA -0.233 55.542 55.803 -0.047 0.000 0.912 183 Q CB 0.982 29.696 28.738 -0.040 0.000 1.192 183 Q HN 0.564 nan 8.270 nan 0.000 0.410 184 A N 3.950 126.706 122.820 -0.107 0.000 2.555 184 A HA 0.015 4.335 4.320 -0.000 0.000 0.233 184 A C 0.235 177.769 177.584 -0.083 0.000 1.060 184 A CA 0.347 52.302 52.037 -0.135 0.000 0.759 184 A CB 0.235 19.105 19.000 -0.218 0.000 0.995 184 A HN 0.653 nan 8.150 nan 0.000 0.506 185 K N 0.750 121.111 120.400 -0.065 0.000 2.127 185 K HA 0.324 4.644 4.320 -0.000 0.000 0.240 185 K C -0.225 176.350 176.600 -0.042 0.000 1.024 185 K CA -0.476 55.786 56.287 -0.043 0.000 0.918 185 K CB 0.664 33.148 32.500 -0.027 0.000 1.108 185 K HN 0.633 nan 8.250 nan 0.000 0.485 186 K N 1.344 121.723 120.400 -0.035 0.000 2.249 186 K HA 0.019 4.338 4.320 -0.000 0.000 0.280 186 K C 0.552 177.136 176.600 -0.028 0.000 1.033 186 K CA 0.071 56.339 56.287 -0.032 0.000 0.946 186 K CB 0.879 33.361 32.500 -0.030 0.000 1.005 186 K HN 0.474 nan 8.250 nan 0.000 0.469 187 E N 1.288 121.473 120.200 -0.026 0.000 2.273 187 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 187 E C 0.109 176.691 176.600 -0.031 0.000 1.002 187 E CA 1.107 57.492 56.400 -0.025 0.000 0.828 187 E CB 0.159 29.839 29.700 -0.034 0.000 0.747 187 E HN 0.504 nan 8.360 nan 0.000 0.491 188 D N -0.152 120.229 120.400 -0.031 0.000 2.363 188 D HA -0.067 4.573 4.640 -0.000 0.000 0.226 188 D C 1.115 177.392 176.300 -0.038 0.000 1.020 188 D CA 0.584 54.564 54.000 -0.032 0.000 0.892 188 D CB 0.094 40.877 40.800 -0.028 0.000 0.900 188 D HN 0.244 nan 8.370 nan 0.000 0.531 189 E N -0.582 119.593 120.200 -0.041 0.000 2.290 189 E HA 0.186 4.536 4.350 -0.000 0.000 0.199 189 E C 0.212 176.769 176.600 -0.072 0.000 0.912 189 E CA -0.023 56.348 56.400 -0.049 0.000 0.924 189 E CB 0.571 30.248 29.700 -0.039 0.000 0.901 189 E HN 0.139 nan 8.360 nan 0.000 0.487 190 L N 3.138 124.321 121.223 -0.066 0.000 2.283 190 L HA 0.180 4.520 4.340 -0.000 0.000 0.287 190 L C -1.658 175.124 176.870 -0.148 0.000 1.073 190 L CA -1.511 53.270 54.840 -0.099 0.000 0.822 190 L CB 0.726 42.767 42.059 -0.031 0.000 1.186 190 L HN 0.034 nan 8.230 nan 0.000 0.436 191 P HA -0.152 nan 4.420 nan 0.000 0.215 191 P C 0.019 177.174 177.300 -0.241 0.000 1.153 191 P CA 1.352 64.221 63.100 -0.385 0.000 0.853 191 P CB 0.065 31.364 31.700 -0.668 0.000 0.788 192 F N -1.436 118.549 119.950 0.058 0.000 2.403 192 F HA 0.433 4.959 4.527 -0.000 0.000 0.326 192 F C 0.993 176.874 175.800 0.134 0.000 1.081 192 F CA -1.564 56.477 58.000 0.069 0.000 1.041 192 F CB -0.059 38.952 39.000 0.018 0.000 1.234 192 F HN -0.072 nan 8.300 nan 0.000 0.503 193 H N 1.089 120.293 119.070 0.222 0.000 2.589 193 H HA 0.708 5.264 4.556 -0.000 0.000 0.335 193 H C -1.866 173.534 175.328 0.121 0.000 1.019 193 H CA -0.570 55.560 56.048 0.136 0.000 1.213 193 H CB 1.591 31.413 29.762 0.099 0.000 1.472 193 H HN 0.483 nan 8.280 nan 0.000 0.508 194 V N 5.770 125.534 119.914 -0.249 0.000 2.789 194 V HA 0.220 4.340 4.120 -0.000 0.000 0.311 194 V C -0.312 175.615 176.094 -0.278 0.000 1.073 194 V CA -0.846 61.319 62.300 -0.224 0.000 0.921 194 V CB 2.161 34.026 31.823 0.071 0.000 1.009 194 V HN 0.520 nan 8.190 nan 0.000 0.426 195 V N 3.074 122.861 119.914 -0.212 0.000 2.481 195 V HA 0.802 4.922 4.120 -0.000 0.000 0.286 195 V C 0.315 176.391 176.094 -0.030 0.000 1.042 195 V CA -0.251 61.957 62.300 -0.154 0.000 0.928 195 V CB 1.611 33.334 31.823 -0.167 0.000 0.986 195 V HN 1.027 nan 8.190 nan 0.000 0.462 196 A N 4.531 127.308 122.820 -0.071 0.000 2.340 196 A HA 0.674 4.994 4.320 -0.000 0.000 0.297 196 A C -1.111 176.362 177.584 -0.185 0.000 1.195 196 A CA -0.471 51.576 52.037 0.017 0.000 0.769 196 A CB 0.361 19.401 19.000 0.066 0.000 1.163 196 A HN 0.684 nan 8.150 nan 0.000 0.472 197 Y N 1.516 121.598 120.300 -0.364 0.000 2.465 197 Y HA 0.171 4.721 4.550 -0.000 0.000 0.331 197 Y C 0.755 176.136 175.900 -0.866 0.000 1.102 197 Y CA 0.715 58.387 58.100 -0.712 0.000 1.358 197 Y CB 0.819 38.587 38.460 -1.154 0.000 1.213 197 Y HN 0.742 nan 8.280 nan 0.000 0.525 198 D N 3.699 123.774 120.400 -0.541 0.000 2.483 198 D HA 0.079 4.719 4.640 -0.000 0.000 0.220 198 D C -0.343 175.819 176.300 -0.230 0.000 1.173 198 D CA -0.053 53.759 54.000 -0.313 0.000 0.964 198 D CB -0.331 40.377 40.800 -0.152 0.000 1.046 198 D HN 0.300 nan 8.370 nan 0.000 0.517 199 F N 1.608 121.595 119.950 0.062 0.000 2.797 199 F HA 0.327 4.854 4.527 -0.000 0.000 0.302 199 F C 1.871 177.678 175.800 0.012 0.000 1.130 199 F CA 0.054 58.080 58.000 0.043 0.000 1.387 199 F CB 0.177 39.170 39.000 -0.012 0.000 1.107 199 F HN 0.528 nan 8.300 nan 0.000 0.577 200 G N 0.165 109.027 108.800 0.104 0.000 2.441 200 G HA2 0.164 4.124 3.960 -0.000 0.000 0.139 200 G HA3 0.164 4.124 3.960 -0.000 0.000 0.139 200 G C 0.100 175.014 174.900 0.024 0.000 1.067 200 G CA -0.655 44.462 45.100 0.029 0.000 0.766 200 G HN 0.489 nan 8.290 nan 0.000 0.484 201 A N 0.082 122.923 122.820 0.035 0.000 2.555 201 A HA 0.535 4.855 4.320 -0.000 0.000 0.233 201 A C 0.702 178.296 177.584 0.017 0.000 1.060 201 A CA 0.674 52.729 52.037 0.030 0.000 0.759 201 A CB 0.347 19.339 19.000 -0.014 0.000 0.995 201 A HN 0.511 nan 8.150 nan 0.000 0.506 202 K N 0.915 121.317 120.400 0.004 0.000 2.185 202 K HA 0.278 4.598 4.320 -0.000 0.000 0.269 202 K C 0.882 177.422 176.600 -0.100 0.000 0.987 202 K CA -0.575 55.706 56.287 -0.010 0.000 0.865 202 K CB 1.442 33.945 32.500 0.006 0.000 1.090 202 K HN 0.693 nan 8.250 nan 0.000 0.450 203 R N 1.213 121.663 120.500 -0.084 0.000 2.139 203 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 203 R C 1.440 177.623 176.300 -0.194 0.000 1.145 203 R CA 1.406 57.395 56.100 -0.185 0.000 0.976 203 R CB -0.267 30.074 30.300 0.069 0.000 0.866 203 R HN 0.527 nan 8.270 nan 0.000 0.449 204 N N 0.802 119.447 118.700 -0.092 0.000 2.223 204 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 204 N C 1.564 176.990 175.510 -0.140 0.000 1.016 204 N CA 0.955 53.958 53.050 -0.078 0.000 0.863 204 N CB -0.019 38.444 38.487 -0.039 0.000 0.983 204 N HN 0.161 nan 8.380 nan 0.000 0.429 205 I N 0.135 120.617 120.570 -0.147 0.000 2.179 205 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 205 I C 1.812 177.700 176.117 -0.381 0.000 1.088 205 I CA 0.839 62.032 61.300 -0.178 0.000 1.357 205 I CB -0.238 37.665 38.000 -0.162 0.000 1.051 205 I HN 0.140 nan 8.210 nan 0.000 0.409 206 L N 0.000 120.926 121.223 -0.496 0.000 2.017 206 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 206 L C 2.734 179.368 176.870 -0.394 0.000 1.073 206 L CA 1.495 55.921 54.840 -0.690 0.000 0.745 206 L CB -0.824 40.326 42.059 -1.516 0.000 0.894 206 L HN 0.157 nan 8.230 nan 0.000 0.432 207 R N -0.152 120.207 120.500 -0.235 0.000 2.081 207 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 207 R C 2.345 178.600 176.300 -0.075 0.000 1.131 207 R CA 1.409 57.537 56.100 0.046 0.000 0.960 207 R CB -0.327 30.049 30.300 0.126 0.000 0.856 207 R HN 0.318 nan 8.270 nan 0.000 0.436 208 M N 0.351 119.805 119.600 -0.243 0.000 2.229 208 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 208 M C 2.073 178.113 176.300 -0.434 0.000 1.063 208 M CA 1.382 56.439 55.300 -0.406 0.000 1.114 208 M CB -0.085 32.095 32.600 -0.701 0.000 1.387 208 M HN 0.164 nan 8.290 nan 0.000 0.420 209 L N -0.858 120.138 121.223 -0.379 0.000 2.005 209 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 209 L C 2.360 179.209 176.870 -0.034 0.000 1.072 209 L CA 0.970 55.697 54.840 -0.187 0.000 0.744 209 L CB -0.593 41.363 42.059 -0.171 0.000 0.895 209 L HN 0.074 nan 8.230 nan 0.000 0.433 210 V N -0.210 119.708 119.914 0.006 0.000 2.469 210 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 210 V C 2.035 178.151 176.094 0.036 0.000 1.064 210 V CA 1.802 64.151 62.300 0.081 0.000 1.066 210 V CB -0.663 31.277 31.823 0.194 0.000 0.667 210 V HN 0.461 nan 8.190 nan 0.000 0.461 211 D N 0.155 120.554 120.400 -0.003 0.000 2.182 211 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 211 D C 2.325 178.626 176.300 0.001 0.000 0.986 211 D CA 1.117 55.111 54.000 -0.010 0.000 0.847 211 D CB -0.237 40.538 40.800 -0.042 0.000 0.942 211 D HN 0.415 nan 8.370 nan 0.000 0.467 212 R N -0.606 119.904 120.500 0.015 0.000 2.323 212 R HA 0.190 4.530 4.340 -0.000 0.000 0.198 212 R C 1.114 177.471 176.300 0.094 0.000 0.988 212 R CA 0.608 56.759 56.100 0.085 0.000 1.041 212 R CB 0.335 30.717 30.300 0.137 0.000 0.926 212 R HN 0.140 nan 8.270 nan 0.000 0.476 213 G N 0.196 109.000 108.800 0.007 0.000 2.167 213 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.194 213 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.194 213 G C -0.241 174.567 174.900 -0.152 0.000 1.027 213 G CA -0.530 44.483 45.100 -0.145 0.000 0.717 213 G HN 0.290 nan 8.290 nan 0.000 0.501 214 C N 0.599 119.933 119.300 0.057 0.000 2.322 214 C HA 0.725 5.185 4.460 -0.000 0.000 0.324 214 C C 0.854 175.927 174.990 0.139 0.000 1.284 214 C CA -1.002 58.108 59.018 0.154 0.000 1.606 214 C CB 0.910 28.781 27.740 0.218 0.000 2.251 214 C HN 0.694 nan 8.230 nan 0.000 0.502 215 R N 4.064 124.663 120.500 0.166 0.000 2.234 215 R HA 0.645 4.985 4.340 -0.000 0.000 0.324 215 R C -1.114 175.356 176.300 0.283 0.000 1.054 215 R CA -0.255 55.962 56.100 0.195 0.000 0.912 215 R CB 0.374 30.762 30.300 0.146 0.000 1.030 215 R HN 0.770 nan 8.270 nan 0.000 0.455 216 L N 2.808 124.182 121.223 0.251 0.000 2.352 216 L HA 0.473 4.813 4.340 -0.000 0.000 0.269 216 L C -0.041 176.960 176.870 0.218 0.000 1.034 216 L CA -0.912 54.048 54.840 0.199 0.000 0.806 216 L CB 2.210 44.344 42.059 0.124 0.000 1.244 216 L HN 0.683 nan 8.230 nan 0.000 0.447 217 T N 2.640 117.270 114.554 0.128 0.000 3.008 217 T HA 0.421 4.771 4.350 -0.000 0.000 0.328 217 T C -0.483 174.159 174.700 -0.097 0.000 1.020 217 T CA -0.414 61.744 62.100 0.097 0.000 1.043 217 T CB 0.466 69.493 68.868 0.267 0.000 1.010 217 T HN 0.114 nan 8.240 nan 0.000 0.466 218 I N 5.052 125.471 120.570 -0.251 0.000 2.352 218 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 218 I C 0.682 176.559 176.117 -0.399 0.000 1.036 218 I CA -1.125 59.909 61.300 -0.443 0.000 1.336 218 I CB 0.051 37.514 38.000 -0.895 0.000 1.407 218 I HN 0.336 nan 8.210 nan 0.000 0.497 219 V N 5.438 125.127 119.914 -0.376 0.000 2.881 219 V HA 0.764 4.884 4.120 -0.000 0.000 0.316 219 V C -2.655 173.234 176.094 -0.341 0.000 1.070 219 V CA -2.429 59.660 62.300 -0.353 0.000 0.976 219 V CB 1.706 33.243 31.823 -0.478 0.000 1.038 219 V HN 0.459 nan 8.190 nan 0.000 0.446 220 P HA 0.287 nan 4.420 nan 0.000 0.272 220 P C 0.662 177.896 177.300 -0.111 0.000 1.230 220 P CA 0.270 63.300 63.100 -0.117 0.000 0.788 220 P CB 0.977 32.649 31.700 -0.047 0.000 0.949 221 A N 2.135 124.983 122.820 0.047 0.000 2.024 221 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 221 A C 1.594 179.524 177.584 0.576 0.000 1.164 221 A CA 1.764 54.019 52.037 0.363 0.000 0.643 221 A CB -0.981 18.296 19.000 0.461 0.000 0.806 221 A HN 0.629 nan 8.150 nan 0.000 0.451 222 Q N -0.395 119.492 119.800 0.145 0.000 2.247 222 Q HA 0.128 4.468 4.340 -0.000 0.000 0.204 222 Q C -0.235 175.864 176.000 0.165 0.000 0.872 222 Q CA -0.092 55.703 55.803 -0.013 0.000 0.951 222 Q CB 0.417 28.901 28.738 -0.423 0.000 1.099 222 Q HN 0.439 nan 8.270 nan 0.000 0.501 223 T N 1.499 116.186 114.554 0.223 0.000 2.934 223 T HA 0.068 4.418 4.350 -0.000 0.000 0.306 223 T C 0.465 175.371 174.700 0.344 0.000 1.042 223 T CA -0.033 62.161 62.100 0.157 0.000 1.145 223 T CB 0.691 69.490 68.868 -0.115 0.000 0.982 223 T HN 0.342 nan 8.240 nan 0.000 0.544 224 S N 2.059 117.882 115.700 0.205 0.000 2.592 224 S HA 0.455 4.925 4.470 -0.000 0.000 0.271 224 S C 1.604 176.319 174.600 0.192 0.000 1.326 224 S CA -0.472 57.828 58.200 0.168 0.000 1.024 224 S CB 1.042 64.293 63.200 0.085 0.000 0.921 224 S HN 0.771 nan 8.310 nan 0.000 0.527 225 A N 1.988 124.830 122.820 0.037 0.000 1.902 225 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 225 A C 1.974 179.581 177.584 0.038 0.000 1.181 225 A CA 1.701 53.664 52.037 -0.123 0.000 0.623 225 A CB -1.216 17.398 19.000 -0.642 0.000 0.818 225 A HN 0.909 nan 8.150 nan 0.000 0.443 226 E N 0.690 120.896 120.200 0.009 0.000 2.070 226 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 226 E C 1.598 178.248 176.600 0.083 0.000 1.004 226 E CA 1.635 58.057 56.400 0.038 0.000 0.805 226 E CB -0.327 29.386 29.700 0.021 0.000 0.744 226 E HN 0.575 nan 8.360 nan 0.000 0.451 227 D N -0.506 119.950 120.400 0.094 0.000 2.097 227 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 227 D C 2.007 178.383 176.300 0.128 0.000 0.989 227 D CA 0.885 54.943 54.000 0.096 0.000 0.827 227 D CB -0.222 40.626 40.800 0.079 0.000 0.966 227 D HN 0.034 nan 8.370 nan 0.000 0.456 228 V N 0.948 120.983 119.914 0.201 0.000 2.270 228 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 228 V C 2.638 178.873 176.094 0.236 0.000 1.043 228 V CA 1.048 63.490 62.300 0.238 0.000 1.014 228 V CB -0.527 31.565 31.823 0.448 0.000 0.645 228 V HN 0.182 nan 8.190 nan 0.000 0.447 229 L N -0.370 121.028 121.223 0.293 0.000 2.263 229 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 229 L C 2.441 179.409 176.870 0.163 0.000 1.111 229 L CA 1.544 56.528 54.840 0.241 0.000 0.773 229 L CB -0.543 41.642 42.059 0.210 0.000 0.906 229 L HN 0.289 nan 8.230 nan 0.000 0.439 230 K N -0.447 120.035 120.400 0.137 0.000 2.365 230 K HA -0.027 4.292 4.320 -0.000 0.000 0.199 230 K C 1.940 178.607 176.600 0.111 0.000 1.045 230 K CA 0.740 57.091 56.287 0.106 0.000 0.962 230 K CB 0.091 32.642 32.500 0.086 0.000 0.759 230 K HN 0.300 nan 8.250 nan 0.000 0.469 231 M N 0.196 119.877 119.600 0.135 0.000 2.558 231 M HA 0.008 4.488 4.480 -0.000 0.000 0.255 231 M C -0.381 176.035 176.300 0.193 0.000 1.113 231 M CA 0.328 55.726 55.300 0.163 0.000 1.097 231 M CB 0.100 32.819 32.600 0.198 0.000 1.426 231 M HN 0.053 nan 8.290 nan 0.000 0.488 232 N N -0.634 118.165 118.700 0.166 0.000 2.756 232 N HA -0.085 4.655 4.740 -0.000 0.000 0.248 232 N C -2.660 172.972 175.510 0.202 0.000 1.062 232 N CA 0.371 53.524 53.050 0.172 0.000 0.696 232 N CB -1.617 36.955 38.487 0.141 0.000 0.946 232 N HN 0.257 nan 8.380 nan 0.000 0.548 233 P HA 0.088 nan 4.420 nan 0.000 0.269 233 P C 0.364 177.730 177.300 0.109 0.000 1.209 233 P CA 0.093 63.219 63.100 0.044 0.000 0.776 233 P CB 0.751 32.403 31.700 -0.080 0.000 0.876 234 D N 0.266 120.711 120.400 0.075 0.000 2.348 234 D HA 0.130 4.770 4.640 -0.000 0.000 0.211 234 D C 0.914 177.153 176.300 -0.102 0.000 0.998 234 D CA 0.829 54.899 54.000 0.117 0.000 0.873 234 D CB 0.571 41.443 40.800 0.121 0.000 0.925 234 D HN 0.581 nan 8.370 nan 0.000 0.524 235 G N 0.234 108.940 108.800 -0.158 0.000 2.489 235 G HA2 0.481 4.441 3.960 -0.000 0.000 0.291 235 G HA3 0.481 4.441 3.960 -0.000 0.000 0.291 235 G C -1.894 172.970 174.900 -0.060 0.000 1.487 235 G CA -0.710 44.272 45.100 -0.196 0.000 0.795 235 G HN -0.014 nan 8.290 nan 0.000 0.513 236 I N 0.472 121.071 120.570 0.049 0.000 2.499 236 I HA 0.509 4.679 4.170 -0.000 0.000 0.288 236 I C -1.164 175.041 176.117 0.147 0.000 1.048 236 I CA -0.586 60.697 61.300 -0.027 0.000 1.062 236 I CB 2.144 39.900 38.000 -0.407 0.000 1.238 236 I HN 0.481 nan 8.210 nan 0.000 0.426 237 F N 7.295 127.229 119.950 -0.026 0.000 2.469 237 F HA 0.718 5.245 4.527 -0.000 0.000 0.332 237 F C -1.287 174.429 175.800 -0.140 0.000 1.103 237 F CA -0.697 57.210 58.000 -0.154 0.000 0.979 237 F CB 1.101 40.016 39.000 -0.142 0.000 1.137 237 F HN 0.163 nan 8.300 nan 0.000 0.463 238 L N 5.895 126.314 121.223 -1.340 0.000 2.287 238 L HA 0.459 4.798 4.340 -0.000 0.000 0.287 238 L C 0.224 176.439 176.870 -1.091 0.000 1.022 238 L CA -0.800 53.608 54.840 -0.719 0.000 0.814 238 L CB 1.383 43.254 42.059 -0.314 0.000 1.217 238 L HN 0.731 nan 8.230 nan 0.000 0.420 239 S N 2.884 118.357 115.700 -0.377 0.000 2.655 239 S HA 0.310 4.780 4.470 -0.000 0.000 0.265 239 S C 0.045 174.677 174.600 0.053 0.000 1.240 239 S CA -0.830 57.328 58.200 -0.070 0.000 0.986 239 S CB 0.924 64.184 63.200 0.100 0.000 0.985 239 S HN 0.759 nan 8.310 nan 0.000 0.562 240 N N 0.369 119.117 118.700 0.080 0.000 2.381 240 N HA 0.567 5.307 4.740 -0.000 0.000 0.254 240 N C 0.068 175.636 175.510 0.097 0.000 1.264 240 N CA -0.053 53.041 53.050 0.072 0.000 0.942 240 N CB 0.579 39.164 38.487 0.164 0.000 1.190 240 N HN 1.039 nan 8.380 nan 0.000 0.495 241 G N -0.995 107.839 108.800 0.057 0.000 2.368 241 G HA2 0.390 4.350 3.960 -0.000 0.000 0.293 241 G HA3 0.390 4.350 3.960 -0.000 0.000 0.293 241 G C -3.345 171.563 174.900 0.013 0.000 1.467 241 G CA -0.840 44.289 45.100 0.049 0.000 0.804 241 G HN 0.524 nan 8.290 nan 0.000 0.535 242 P HA 0.616 nan 4.420 nan 0.000 0.284 242 P C 0.905 178.224 177.300 0.032 0.000 1.292 242 P CA 0.905 64.021 63.100 0.027 0.000 0.800 242 P CB 0.941 32.663 31.700 0.036 0.000 1.188 243 G N -0.226 108.627 108.800 0.088 0.000 2.749 243 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.242 243 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.242 243 G C -0.561 174.287 174.900 -0.087 0.000 1.364 243 G CA -0.265 44.885 45.100 0.084 0.000 0.888 243 G HN 0.689 nan 8.290 nan 0.000 0.566 244 D N 0.743 120.957 120.400 -0.310 0.000 2.424 244 D HA 0.323 4.963 4.640 -0.000 0.000 0.244 244 D C -0.533 175.390 176.300 -0.629 0.000 1.134 244 D CA -1.098 52.343 54.000 -0.931 0.000 0.881 244 D CB 1.347 41.810 40.800 -0.562 0.000 1.191 244 D HN 0.073 nan 8.370 nan 0.000 0.445 245 P HA 0.075 nan 4.420 nan 0.000 0.239 245 P C 0.884 177.925 177.300 -0.431 0.000 1.188 245 P CA 0.293 63.100 63.100 -0.488 0.000 0.794 245 P CB 0.249 31.680 31.700 -0.448 0.000 0.937 246 A N 2.254 124.829 122.820 -0.408 0.000 1.859 246 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 246 A C -0.189 177.239 177.584 -0.260 0.000 1.198 246 A CA 2.154 54.012 52.037 -0.298 0.000 0.629 246 A CB -2.431 16.426 19.000 -0.239 0.000 0.830 246 A HN 0.207 nan 8.150 nan 0.000 0.446 247 P HA -0.029 nan 4.420 nan 0.000 0.234 247 P C 0.044 177.226 177.300 -0.198 0.000 1.162 247 P CA 0.578 63.575 63.100 -0.171 0.000 0.759 247 P CB -0.665 30.962 31.700 -0.122 0.000 0.813 248 C N 1.264 120.359 119.300 -0.340 0.000 2.687 248 C HA 0.084 4.544 4.460 -0.000 0.000 0.465 248 C C 1.721 176.235 174.990 -0.793 0.000 1.304 248 C CA -0.650 57.995 59.018 -0.622 0.000 1.620 248 C CB -1.924 25.386 27.740 -0.716 0.000 2.212 248 C HN 0.342 nan 8.230 nan 0.000 0.616 249 D N 1.731 121.875 120.400 -0.428 0.000 2.242 249 D HA -0.349 4.291 4.640 -0.000 0.000 0.190 249 D C 1.373 177.512 176.300 -0.269 0.000 1.012 249 D CA 2.345 56.189 54.000 -0.261 0.000 0.875 249 D CB -0.868 39.884 40.800 -0.079 0.000 0.922 249 D HN 0.658 nan 8.370 nan 0.000 0.448 250 Y N -0.169 120.101 120.300 -0.049 0.000 2.256 250 Y HA 0.120 4.669 4.550 -0.000 0.000 0.288 250 Y C 2.669 178.542 175.900 -0.045 0.000 1.155 250 Y CA 0.652 58.741 58.100 -0.019 0.000 1.203 250 Y CB -1.175 37.313 38.460 0.046 0.000 0.980 250 Y HN 0.151 nan 8.280 nan 0.000 0.530 251 A N 2.174 124.686 122.820 -0.513 0.000 1.855 251 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 251 A C 2.275 179.668 177.584 -0.317 0.000 1.191 251 A CA 1.966 53.771 52.037 -0.386 0.000 0.613 251 A CB -1.109 17.491 19.000 -0.666 0.000 0.829 251 A HN 0.535 nan 8.150 nan 0.000 0.442 252 I N -0.394 119.970 120.570 -0.344 0.000 2.151 252 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 252 I C 2.483 178.490 176.117 -0.183 0.000 1.080 252 I CA 1.929 63.077 61.300 -0.254 0.000 1.339 252 I CB -1.907 35.943 38.000 -0.250 0.000 1.039 252 I HN 0.230 nan 8.210 nan 0.000 0.409 253 T N 1.623 116.079 114.554 -0.163 0.000 2.555 253 T HA -0.246 4.104 4.350 -0.000 0.000 0.264 253 T C 2.208 176.808 174.700 -0.167 0.000 1.083 253 T CA 2.164 64.189 62.100 -0.126 0.000 1.179 253 T CB -0.618 68.207 68.868 -0.072 0.000 0.863 253 T HN 0.540 nan 8.240 nan 0.000 0.412 254 A N 0.857 123.581 122.820 -0.159 0.000 1.927 254 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 254 A C 2.338 179.692 177.584 -0.383 0.000 1.185 254 A CA 1.921 53.795 52.037 -0.271 0.000 0.639 254 A CB -1.035 17.924 19.000 -0.067 0.000 0.820 254 A HN 0.557 nan 8.150 nan 0.000 0.451 255 I N -0.990 119.520 120.570 -0.099 0.000 2.142 255 I HA -0.322 3.848 4.170 -0.000 0.000 0.240 255 I C 2.787 178.901 176.117 -0.005 0.000 1.078 255 I CA 1.806 63.156 61.300 0.083 0.000 1.343 255 I CB -0.484 37.498 38.000 -0.031 0.000 1.046 255 I HN 0.392 nan 8.210 nan 0.000 0.405 256 Q N 0.465 120.208 119.800 -0.094 0.000 2.133 256 Q HA -0.306 4.034 4.340 -0.000 0.000 0.208 256 Q C 2.191 178.133 176.000 -0.096 0.000 0.991 256 Q CA 1.863 57.616 55.803 -0.084 0.000 0.867 256 Q CB -0.114 28.566 28.738 -0.096 0.000 0.911 256 Q HN 0.258 nan 8.270 nan 0.000 0.417 257 K N -0.470 119.806 120.400 -0.206 0.000 2.147 257 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 257 K C 1.411 177.861 176.600 -0.250 0.000 1.049 257 K CA 1.208 57.326 56.287 -0.280 0.000 0.936 257 K CB 0.002 32.237 32.500 -0.442 0.000 0.722 257 K HN 0.130 nan 8.250 nan 0.000 0.446 258 F N -0.029 119.914 119.950 -0.011 0.000 2.335 258 F HA 0.059 4.586 4.527 -0.000 0.000 0.296 258 F C 1.602 177.397 175.800 -0.008 0.000 1.091 258 F CA 0.558 58.556 58.000 -0.003 0.000 1.399 258 F CB -0.367 38.627 39.000 -0.011 0.000 1.067 258 F HN -0.107 nan 8.300 nan 0.000 0.520 259 L N -0.321 120.992 121.223 0.151 0.000 2.131 259 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 259 L C 2.197 179.105 176.870 0.062 0.000 1.092 259 L CA 1.217 56.108 54.840 0.085 0.000 0.759 259 L CB -0.630 41.454 42.059 0.043 0.000 0.903 259 L HN 0.067 nan 8.230 nan 0.000 0.435 260 E N -0.409 119.817 120.200 0.043 0.000 2.265 260 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 260 E C 0.486 177.119 176.600 0.056 0.000 0.996 260 E CA 0.688 57.106 56.400 0.031 0.000 0.832 260 E CB 0.138 29.842 29.700 0.007 0.000 0.756 260 E HN 0.342 nan 8.360 nan 0.000 0.491 261 T N -0.443 114.162 114.554 0.085 0.000 2.944 261 T HA 0.146 4.496 4.350 -0.000 0.000 0.284 261 T C 0.066 174.828 174.700 0.103 0.000 1.010 261 T CA -0.690 61.477 62.100 0.111 0.000 1.025 261 T CB 1.204 70.165 68.868 0.154 0.000 1.079 261 T HN -0.169 nan 8.240 nan 0.000 0.516 262 D N 0.453 120.930 120.400 0.129 0.000 2.340 262 D HA 0.197 4.837 4.640 -0.000 0.000 0.220 262 D C 0.447 176.725 176.300 -0.037 0.000 1.039 262 D CA 0.114 54.193 54.000 0.133 0.000 0.866 262 D CB -0.107 40.851 40.800 0.264 0.000 0.913 262 D HN 0.444 nan 8.370 nan 0.000 0.523 263 I N 2.102 122.569 120.570 -0.172 0.000 2.588 263 I HA 0.096 4.266 4.170 -0.000 0.000 0.283 263 I C -1.987 173.914 176.117 -0.361 0.000 1.119 263 I CA -1.790 59.140 61.300 -0.617 0.000 1.419 263 I CB 0.611 38.406 38.000 -0.340 0.000 1.394 263 I HN -0.257 nan 8.210 nan 0.000 0.562 264 P HA 0.108 nan 4.420 nan 0.000 0.271 264 P C -0.618 176.718 177.300 0.060 0.000 1.233 264 P CA 0.042 63.058 63.100 -0.139 0.000 0.764 264 P CB 0.582 32.162 31.700 -0.201 0.000 0.825 265 V N 5.611 125.586 119.914 0.101 0.000 2.547 265 V HA 0.535 4.655 4.120 -0.000 0.000 0.299 265 V C -0.434 175.688 176.094 0.046 0.000 1.040 265 V CA -0.373 61.964 62.300 0.063 0.000 0.913 265 V CB 1.394 33.190 31.823 -0.045 0.000 0.992 265 V HN 0.381 nan 8.190 nan 0.000 0.449 266 F N 3.168 122.871 119.950 -0.412 0.000 2.585 266 F HA 0.826 5.353 4.527 -0.000 0.000 0.319 266 F C 0.038 175.338 175.800 -0.834 0.000 1.165 266 F CA -1.146 56.306 58.000 -0.914 0.000 0.949 266 F CB 1.666 39.719 39.000 -1.578 0.000 1.218 266 F HN 0.574 nan 8.300 nan 0.000 0.453 267 G N 5.623 114.029 108.800 -0.657 0.000 2.481 267 G HA2 0.715 4.675 3.960 -0.000 0.000 0.315 267 G HA3 0.715 4.675 3.960 -0.000 0.000 0.315 267 G C -1.849 172.643 174.900 -0.681 0.000 1.231 267 G CA -0.776 43.858 45.100 -0.776 0.000 0.968 267 G HN 0.625 nan 8.290 nan 0.000 0.482 268 I N 1.170 121.380 120.570 -0.600 0.000 2.499 268 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 268 I C 0.971 176.926 176.117 -0.270 0.000 1.048 268 I CA -0.327 60.752 61.300 -0.368 0.000 1.062 268 I CB 1.605 39.443 38.000 -0.270 0.000 1.238 268 I HN 1.054 nan 8.210 nan 0.000 0.426 269 C N 4.949 124.054 119.300 -0.324 0.000 5.333 269 C HA -0.341 4.119 4.460 -0.000 0.000 0.297 269 C C 1.949 176.824 174.990 -0.192 0.000 2.206 269 C CA 1.565 60.388 59.018 -0.325 0.000 2.002 269 C CB -1.570 25.909 27.740 -0.434 0.000 3.232 269 C HN 0.891 nan 8.230 nan 0.000 0.528 270 L N 2.406 123.533 121.223 -0.159 0.000 2.046 270 L HA 0.203 4.543 4.340 -0.000 0.000 0.208 270 L C 2.689 179.386 176.870 -0.289 0.000 1.077 270 L CA 3.195 57.912 54.840 -0.204 0.000 0.747 270 L CB -1.086 40.866 42.059 -0.179 0.000 0.896 270 L HN 0.924 nan 8.230 nan 0.000 0.432 271 G N -1.871 106.775 108.800 -0.257 0.000 2.475 271 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.220 271 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.220 271 G C 1.472 176.190 174.900 -0.303 0.000 1.125 271 G CA 1.232 46.142 45.100 -0.318 0.000 0.755 271 G HN 0.657 nan 8.290 nan 0.000 0.565 272 H N 0.066 118.930 119.070 -0.343 0.000 2.363 272 H HA 0.061 4.617 4.556 -0.000 0.000 0.301 272 H C 2.584 177.757 175.328 -0.258 0.000 1.074 272 H CA 1.886 57.764 56.048 -0.283 0.000 1.354 272 H CB -0.140 29.454 29.762 -0.280 0.000 1.397 272 H HN 0.412 nan 8.280 nan 0.000 0.516 273 Q N 0.263 119.845 119.800 -0.363 0.000 2.020 273 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 273 Q C 2.545 178.311 176.000 -0.390 0.000 0.982 273 Q CA 1.881 57.447 55.803 -0.394 0.000 0.838 273 Q CB -0.090 28.482 28.738 -0.277 0.000 0.899 273 Q HN 0.473 nan 8.270 nan 0.000 0.423 274 L N 0.241 121.221 121.223 -0.404 0.000 2.042 274 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 274 L C 2.438 179.113 176.870 -0.326 0.000 1.076 274 L CA 0.735 55.330 54.840 -0.408 0.000 0.749 274 L CB -0.512 41.219 42.059 -0.545 0.000 0.893 274 L HN 0.248 nan 8.230 nan 0.000 0.432 275 L N -0.025 121.012 121.223 -0.309 0.000 2.127 275 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 275 L C 2.581 179.317 176.870 -0.222 0.000 1.089 275 L CA 1.814 56.513 54.840 -0.234 0.000 0.757 275 L CB -0.411 41.522 42.059 -0.211 0.000 0.899 275 L HN 0.192 nan 8.230 nan 0.000 0.434 276 A N -0.876 121.768 122.820 -0.294 0.000 1.897 276 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 276 A C 2.211 179.675 177.584 -0.200 0.000 1.181 276 A CA 1.515 53.398 52.037 -0.257 0.000 0.620 276 A CB -0.719 18.078 19.000 -0.339 0.000 0.821 276 A HN 0.438 nan 8.150 nan 0.000 0.443 277 L N -0.602 120.485 121.223 -0.227 0.000 2.017 277 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 277 L C 2.807 179.574 176.870 -0.171 0.000 1.073 277 L CA 1.140 55.859 54.840 -0.202 0.000 0.745 277 L CB -0.347 41.566 42.059 -0.244 0.000 0.894 277 L HN 0.412 nan 8.230 nan 0.000 0.432 278 A N -2.010 120.703 122.820 -0.179 0.000 2.239 278 A HA -0.027 4.293 4.320 -0.000 0.000 0.209 278 A C 2.088 179.609 177.584 -0.104 0.000 1.171 278 A CA 1.068 53.019 52.037 -0.143 0.000 0.768 278 A CB -0.183 18.729 19.000 -0.146 0.000 0.790 278 A HN 0.327 nan 8.150 nan 0.000 0.478 279 S N -2.459 113.179 115.700 -0.105 0.000 2.603 279 S HA 0.420 4.889 4.470 -0.000 0.000 0.232 279 S C 1.291 175.852 174.600 -0.065 0.000 1.016 279 S CA 0.665 58.822 58.200 -0.073 0.000 0.976 279 S CB 0.627 63.788 63.200 -0.066 0.000 0.921 279 S HN 1.371 nan 8.310 nan 0.000 0.516 280 G N 1.321 110.073 108.800 -0.080 0.000 2.253 280 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.209 280 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.209 280 G C 0.280 175.135 174.900 -0.075 0.000 0.997 280 G CA -0.182 44.876 45.100 -0.069 0.000 0.640 280 G HN 0.759 nan 8.290 nan 0.000 0.496 281 A N 0.428 123.194 122.820 -0.090 0.000 2.386 281 A HA 0.650 4.970 4.320 -0.000 0.000 0.246 281 A C 0.487 178.009 177.584 -0.103 0.000 1.089 281 A CA 0.586 52.567 52.037 -0.094 0.000 0.790 281 A CB 0.355 19.294 19.000 -0.103 0.000 1.042 281 A HN 0.415 nan 8.150 nan 0.000 0.497 282 K N 0.026 120.373 120.400 -0.088 0.000 2.208 282 K HA 0.576 4.896 4.320 -0.000 0.000 0.247 282 K C -0.396 176.155 176.600 -0.083 0.000 0.953 282 K CA -0.452 55.785 56.287 -0.083 0.000 0.837 282 K CB 1.880 34.345 32.500 -0.059 0.000 1.131 282 K HN 0.841 nan 8.250 nan 0.000 0.431 283 T N -1.996 112.510 114.554 -0.080 0.000 2.940 283 T HA 0.673 5.023 4.350 -0.000 0.000 0.288 283 T C -0.225 174.488 174.700 0.022 0.000 1.033 283 T CA -0.717 61.353 62.100 -0.050 0.000 1.033 283 T CB 1.314 70.120 68.868 -0.104 0.000 1.079 283 T HN 0.209 nan 8.240 nan 0.000 0.496 284 V N 0.932 120.901 119.914 0.092 0.000 3.040 284 V HA 0.593 4.713 4.120 -0.000 0.000 0.312 284 V C -0.420 175.794 176.094 0.199 0.000 1.115 284 V CA -1.202 61.167 62.300 0.115 0.000 0.998 284 V CB 2.319 34.157 31.823 0.026 0.000 1.042 284 V HN 0.964 nan 8.190 nan 0.000 0.433 285 K N 2.725 123.157 120.400 0.054 0.000 2.292 285 K HA 0.515 4.835 4.320 -0.000 0.000 0.270 285 K C -0.389 176.031 176.600 -0.300 0.000 1.062 285 K CA -0.404 55.698 56.287 -0.308 0.000 0.916 285 K CB 0.809 33.107 32.500 -0.337 0.000 1.166 285 K HN 0.667 nan 8.250 nan 0.000 0.458 286 M N 3.158 122.542 119.600 -0.360 0.000 2.245 286 M HA -0.113 4.367 4.480 -0.000 0.000 0.335 286 M C 1.671 177.815 176.300 -0.260 0.000 1.155 286 M CA 0.721 55.827 55.300 -0.324 0.000 1.055 286 M CB 0.468 32.797 32.600 -0.453 0.000 1.670 286 M HN 0.547 nan 8.290 nan 0.000 0.447 287 K N 2.368 122.646 120.400 -0.204 0.000 2.044 287 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 287 K C 1.176 177.791 176.600 0.025 0.000 1.049 287 K CA 2.313 58.554 56.287 -0.076 0.000 0.927 287 K CB 0.022 32.504 32.500 -0.030 0.000 0.713 287 K HN 0.761 nan 8.250 nan 0.000 0.443 288 F N -2.441 117.468 119.950 -0.068 0.000 2.784 288 F HA 0.428 4.955 4.527 -0.000 0.000 0.316 288 F C 0.585 176.317 175.800 -0.113 0.000 1.026 288 F CA 0.169 58.135 58.000 -0.056 0.000 1.188 288 F CB 0.152 39.172 39.000 0.034 0.000 0.999 288 F HN 0.170 nan 8.300 nan 0.000 0.605 289 G N 1.040 109.612 108.800 -0.380 0.000 2.760 289 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.246 289 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.246 289 G C -1.261 173.291 174.900 -0.580 0.000 1.359 289 G CA -0.414 44.330 45.100 -0.594 0.000 0.861 289 G HN 0.811 nan 8.290 nan 0.000 0.541 290 H N 0.188 118.656 119.070 -1.004 0.000 2.638 290 H HA 0.562 5.118 4.556 -0.000 0.000 0.303 290 H C -0.602 174.249 175.328 -0.794 0.000 1.034 290 H CA -0.553 55.077 56.048 -0.697 0.000 1.225 290 H CB 0.884 30.270 29.762 -0.627 0.000 1.394 290 H HN 0.576 nan 8.280 nan 0.000 0.477 291 H N 2.477 121.601 119.070 0.090 0.000 2.953 291 H HA 0.522 5.078 4.556 -0.000 0.000 0.290 291 H C 0.109 175.555 175.328 0.197 0.000 1.113 291 H CA -0.576 55.546 56.048 0.123 0.000 1.454 291 H CB 1.498 31.285 29.762 0.042 0.000 1.525 291 H HN 0.942 nan 8.280 nan 0.000 0.505 292 G N 0.027 109.012 108.800 0.308 0.000 2.320 292 G HA2 0.398 4.358 3.960 -0.000 0.000 0.296 292 G HA3 0.398 4.358 3.960 -0.000 0.000 0.296 292 G C -0.286 174.767 174.900 0.255 0.000 1.306 292 G CA -0.254 45.021 45.100 0.292 0.000 0.836 292 G HN 0.526 nan 8.290 nan 0.000 0.517 293 G N -0.674 108.259 108.800 0.221 0.000 4.100 293 G HA2 0.389 4.349 3.960 -0.000 0.000 0.294 293 G HA3 0.389 4.349 3.960 -0.000 0.000 0.294 293 G C 0.348 175.345 174.900 0.161 0.000 1.040 293 G CA 0.593 45.802 45.100 0.183 0.000 0.829 293 G HN 0.971 nan 8.290 nan 0.000 0.505 294 N N -1.052 117.764 118.700 0.193 0.000 2.238 294 N HA 0.096 4.836 4.740 -0.000 0.000 0.235 294 N C -0.368 175.194 175.510 0.087 0.000 1.209 294 N CA -0.704 52.436 53.050 0.151 0.000 0.879 294 N CB -0.541 38.060 38.487 0.191 0.000 1.136 294 N HN 0.297 nan 8.380 nan 0.000 0.517 295 H N 2.557 121.614 119.070 -0.021 0.000 2.944 295 H HA 0.244 4.800 4.556 -0.000 0.000 0.278 295 H C -2.208 172.906 175.328 -0.358 0.000 1.083 295 H CA -1.385 54.489 56.048 -0.290 0.000 1.479 295 H CB 0.903 30.590 29.762 -0.124 0.000 1.486 295 H HN 0.126 nan 8.280 nan 0.000 0.493 296 P HA 0.027 nan 4.420 nan 0.000 0.282 296 P C -0.973 176.229 177.300 -0.164 0.000 1.274 296 P CA -0.115 62.758 63.100 -0.380 0.000 0.770 296 P CB 1.312 32.711 31.700 -0.502 0.000 0.867 297 V N 4.960 124.881 119.914 0.013 0.000 2.443 297 V HA 0.268 4.388 4.120 -0.000 0.000 0.293 297 V C 0.451 176.624 176.094 0.132 0.000 1.021 297 V CA -0.756 61.609 62.300 0.108 0.000 0.848 297 V CB 1.778 33.724 31.823 0.205 0.000 0.998 297 V HN 0.448 nan 8.190 nan 0.000 0.424 298 K N 3.276 123.739 120.400 0.104 0.000 2.218 298 K HA 0.273 4.593 4.320 -0.000 0.000 0.276 298 K C -0.371 176.302 176.600 0.123 0.000 1.022 298 K CA -0.448 55.893 56.287 0.091 0.000 0.946 298 K CB 0.887 33.413 32.500 0.044 0.000 1.000 298 K HN 0.690 nan 8.250 nan 0.000 0.468 299 D N 4.554 124.998 120.400 0.072 0.000 2.428 299 D HA 0.016 4.656 4.640 -0.000 0.000 0.221 299 D C 1.141 177.392 176.300 -0.080 0.000 1.123 299 D CA -0.570 53.399 54.000 -0.050 0.000 0.869 299 D CB 1.131 41.908 40.800 -0.039 0.000 1.032 299 D HN 0.389 nan 8.370 nan 0.000 0.506 300 V N 2.245 122.097 119.914 -0.103 0.000 2.380 300 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 300 V C 1.885 177.932 176.094 -0.078 0.000 1.063 300 V CA 1.531 63.789 62.300 -0.070 0.000 1.055 300 V CB -0.789 30.995 31.823 -0.065 0.000 0.657 300 V HN 0.395 nan 8.190 nan 0.000 0.455 301 E N 0.709 120.838 120.200 -0.118 0.000 2.051 301 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 301 E C 2.164 178.715 176.600 -0.081 0.000 0.991 301 E CA 1.745 58.081 56.400 -0.107 0.000 0.799 301 E CB -0.112 29.499 29.700 -0.147 0.000 0.748 301 E HN 0.675 nan 8.360 nan 0.000 0.449 302 K N -0.345 120.008 120.400 -0.078 0.000 2.367 302 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 302 K C 0.328 176.908 176.600 -0.034 0.000 1.027 302 K CA 0.246 56.501 56.287 -0.053 0.000 1.075 302 K CB 0.489 32.959 32.500 -0.051 0.000 0.845 302 K HN -0.028 nan 8.250 nan 0.000 0.529 303 N N 0.565 119.245 118.700 -0.033 0.000 2.741 303 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 303 N C -0.652 174.854 175.510 -0.007 0.000 1.115 303 N CA 0.857 53.896 53.050 -0.017 0.000 0.724 303 N CB -1.353 37.126 38.487 -0.014 0.000 1.090 303 N HN 0.161 nan 8.380 nan 0.000 0.558 304 V N -3.014 116.898 119.914 -0.003 0.000 2.837 304 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 304 V C 0.680 176.789 176.094 0.025 0.000 1.059 304 V CA -0.798 61.507 62.300 0.009 0.000 1.004 304 V CB 2.143 33.969 31.823 0.006 0.000 1.045 304 V HN -0.027 nan 8.190 nan 0.000 0.465 305 V N 4.798 124.727 119.914 0.025 0.000 2.628 305 V HA 0.661 4.781 4.120 -0.000 0.000 0.306 305 V C 0.032 176.147 176.094 0.035 0.000 1.045 305 V CA -0.493 61.824 62.300 0.029 0.000 0.905 305 V CB 1.488 33.315 31.823 0.007 0.000 0.997 305 V HN 1.070 nan 8.190 nan 0.000 0.436 306 M N 4.200 123.830 119.600 0.051 0.000 2.457 306 M HA 0.679 5.159 4.480 -0.000 0.000 0.300 306 M C -1.378 174.953 176.300 0.052 0.000 1.141 306 M CA -0.742 54.590 55.300 0.053 0.000 0.901 306 M CB 2.416 35.049 32.600 0.054 0.000 1.687 306 M HN 0.210 nan 8.290 nan 0.000 0.449 307 I N 3.009 123.607 120.570 0.047 0.000 2.371 307 I HA 0.387 4.556 4.170 -0.000 0.000 0.290 307 I C 0.421 176.595 176.117 0.095 0.000 1.028 307 I CA 0.218 61.546 61.300 0.046 0.000 1.345 307 I CB 0.909 38.930 38.000 0.035 0.000 1.407 307 I HN 0.942 nan 8.210 nan 0.000 0.501 308 T N 2.619 117.247 114.554 0.122 0.000 2.916 308 T HA 0.799 5.149 4.350 -0.000 0.000 0.292 308 T C -0.392 174.422 174.700 0.191 0.000 1.055 308 T CA -0.896 61.308 62.100 0.175 0.000 1.009 308 T CB 2.186 71.189 68.868 0.224 0.000 1.118 308 T HN 0.641 nan 8.240 nan 0.000 0.497 309 A N 2.309 125.259 122.820 0.218 0.000 2.320 309 A HA 0.659 4.979 4.320 -0.000 0.000 0.287 309 A C -0.055 177.701 177.584 0.288 0.000 1.181 309 A CA -0.576 51.603 52.037 0.238 0.000 0.831 309 A CB 0.308 19.443 19.000 0.224 0.000 1.102 309 A HN 0.698 nan 8.150 nan 0.000 0.513 310 Q N 1.212 121.171 119.800 0.266 0.000 2.365 310 Q HA 0.440 4.780 4.340 -0.000 0.000 0.269 310 Q C -1.240 174.935 176.000 0.292 0.000 1.061 310 Q CA -0.551 55.393 55.803 0.235 0.000 0.816 310 Q CB 2.101 30.877 28.738 0.062 0.000 1.325 310 Q HN 0.752 nan 8.270 nan 0.000 0.446 311 N N 1.603 120.483 118.700 0.300 0.000 2.732 311 N HA 0.123 4.863 4.740 -0.000 0.000 0.235 311 N C -2.036 173.551 175.510 0.127 0.000 1.466 311 N CA -0.217 52.977 53.050 0.240 0.000 0.751 311 N CB 0.224 38.885 38.487 0.290 0.000 1.317 311 N HN 0.732 nan 8.380 nan 0.000 0.525 312 H N -2.337 116.576 119.070 -0.262 0.000 2.996 312 H HA 0.656 5.212 4.556 -0.000 0.000 0.368 312 H C 0.337 175.491 175.328 -0.290 0.000 1.185 312 H CA -1.123 54.797 56.048 -0.214 0.000 1.160 312 H CB 1.478 31.110 29.762 -0.216 0.000 1.820 312 H HN 0.061 nan 8.280 nan 0.000 0.547 313 G N 1.232 109.956 108.800 -0.128 0.000 3.228 313 G HA2 0.264 4.224 3.960 -0.000 0.000 0.245 313 G HA3 0.264 4.224 3.960 -0.000 0.000 0.245 313 G C -0.889 173.650 174.900 -0.600 0.000 1.051 313 G CA -0.004 44.893 45.100 -0.339 0.000 0.809 313 G HN 0.367 nan 8.290 nan 0.000 0.531 314 F N -0.099 119.812 119.950 -0.065 0.000 2.599 314 F HA 0.785 5.312 4.527 -0.000 0.000 0.311 314 F C 0.145 175.956 175.800 0.018 0.000 1.076 314 F CA -0.978 56.993 58.000 -0.048 0.000 0.937 314 F CB 2.465 41.429 39.000 -0.059 0.000 1.282 314 F HN 0.100 nan 8.300 nan 0.000 0.460 315 A N 0.729 123.650 122.820 0.170 0.000 2.593 315 A HA 0.832 5.152 4.320 -0.000 0.000 0.290 315 A C -1.804 175.795 177.584 0.025 0.000 1.126 315 A CA -0.795 51.285 52.037 0.072 0.000 0.695 315 A CB 1.298 20.312 19.000 0.023 0.000 1.290 315 A HN 0.459 nan 8.150 nan 0.000 0.414 316 V N 1.647 121.554 119.914 -0.013 0.000 2.509 316 V HA 0.255 4.375 4.120 -0.000 0.000 0.284 316 V C -0.088 175.991 176.094 -0.025 0.000 1.047 316 V CA -0.477 61.790 62.300 -0.056 0.000 0.952 316 V CB 1.457 33.206 31.823 -0.123 0.000 0.988 316 V HN 0.848 nan 8.190 nan 0.000 0.469 317 D N 3.151 123.533 120.400 -0.031 0.000 2.312 317 D HA 0.081 4.721 4.640 -0.000 0.000 0.252 317 D C 1.042 177.332 176.300 -0.017 0.000 1.150 317 D CA -0.141 53.848 54.000 -0.018 0.000 0.870 317 D CB 1.531 42.319 40.800 -0.020 0.000 1.153 317 D HN 0.861 nan 8.370 nan 0.000 0.457 318 E N 2.711 122.909 120.200 -0.004 0.000 2.481 318 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 318 E C 1.055 177.653 176.600 -0.003 0.000 1.047 318 E CA 0.218 56.618 56.400 0.001 0.000 0.867 318 E CB 0.257 29.966 29.700 0.014 0.000 0.858 318 E HN 0.325 nan 8.360 nan 0.000 0.513 319 A N 1.316 124.133 122.820 -0.006 0.000 2.072 319 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 319 A C 2.335 179.911 177.584 -0.013 0.000 1.156 319 A CA 1.288 53.321 52.037 -0.007 0.000 0.701 319 A CB -0.557 18.439 19.000 -0.007 0.000 0.816 319 A HN 0.404 nan 8.150 nan 0.000 0.458 320 T N -2.910 111.633 114.554 -0.019 0.000 3.086 320 T HA 0.335 4.685 4.350 -0.000 0.000 0.250 320 T C 0.279 174.961 174.700 -0.031 0.000 1.074 320 T CA -0.326 61.758 62.100 -0.027 0.000 0.988 320 T CB -0.412 68.435 68.868 -0.035 0.000 0.988 320 T HN -0.018 nan 8.240 nan 0.000 0.530 321 L N 3.542 124.751 121.223 -0.024 0.000 2.456 321 L HA 0.439 4.779 4.340 -0.000 0.000 0.272 321 L C -2.036 174.824 176.870 -0.017 0.000 1.189 321 L CA -2.031 52.796 54.840 -0.022 0.000 0.846 321 L CB 0.327 42.381 42.059 -0.009 0.000 1.111 321 L HN 0.146 nan 8.230 nan 0.000 0.475 322 P HA 0.256 nan 4.420 nan 0.000 0.286 322 P C -0.251 177.046 177.300 -0.005 0.000 1.261 322 P CA -0.627 62.465 63.100 -0.014 0.000 0.821 322 P CB 1.020 32.709 31.700 -0.018 0.000 1.013 323 A N 2.694 125.512 122.820 -0.003 0.000 2.234 323 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 323 A C 1.483 179.071 177.584 0.007 0.000 1.167 323 A CA 1.599 53.637 52.037 0.001 0.000 0.698 323 A CB -1.432 17.567 19.000 -0.001 0.000 0.779 323 A HN 0.806 nan 8.150 nan 0.000 0.475 324 N N -1.553 117.152 118.700 0.009 0.000 2.353 324 N HA 0.172 4.912 4.740 -0.000 0.000 0.185 324 N C 0.149 175.682 175.510 0.038 0.000 1.098 324 N CA -0.134 52.928 53.050 0.020 0.000 0.872 324 N CB 0.093 38.591 38.487 0.019 0.000 0.970 324 N HN 0.345 nan 8.380 nan 0.000 0.467 325 L N 2.882 124.124 121.223 0.031 0.000 2.301 325 L HA 0.356 4.696 4.340 -0.000 0.000 0.278 325 L C -0.031 176.869 176.870 0.050 0.000 1.022 325 L CA -0.912 53.956 54.840 0.047 0.000 0.854 325 L CB 0.857 42.926 42.059 0.017 0.000 1.226 325 L HN 0.326 nan 8.230 nan 0.000 0.429 326 R N 2.686 123.229 120.500 0.073 0.000 2.615 326 R HA 0.498 4.838 4.340 -0.000 0.000 0.270 326 R C -0.915 175.430 176.300 0.076 0.000 1.081 326 R CA -0.725 55.408 56.100 0.054 0.000 1.154 326 R CB 0.915 31.232 30.300 0.028 0.000 1.063 326 R HN 0.210 nan 8.270 nan 0.000 0.519 327 V N 2.214 122.157 119.914 0.048 0.000 2.364 327 V HA 0.120 4.240 4.120 -0.000 0.000 0.272 327 V C 0.967 177.076 176.094 0.024 0.000 1.036 327 V CA -0.138 62.195 62.300 0.056 0.000 0.880 327 V CB 1.096 32.943 31.823 0.039 0.000 0.991 327 V HN 1.113 nan 8.190 nan 0.000 0.460 328 T N 0.752 115.335 114.554 0.047 0.000 3.000 328 T HA 0.236 4.586 4.350 -0.000 0.000 0.248 328 T C 0.418 174.894 174.700 -0.373 0.000 1.034 328 T CA 0.303 62.322 62.100 -0.136 0.000 1.060 328 T CB 0.114 68.939 68.868 -0.072 0.000 0.983 328 T HN 0.638 nan 8.240 nan 0.000 0.482 329 H N -0.140 118.992 119.070 0.102 0.000 2.851 329 H HA 0.827 5.383 4.556 -0.000 0.000 0.372 329 H C -1.010 174.346 175.328 0.047 0.000 1.158 329 H CA -0.811 55.302 56.048 0.108 0.000 1.159 329 H CB 1.956 31.861 29.762 0.238 0.000 1.757 329 H HN 0.039 nan 8.280 nan 0.000 0.546 330 K N 0.405 120.906 120.400 0.169 0.000 2.527 330 K HA 0.427 4.747 4.320 -0.000 0.000 0.260 330 K C -0.878 175.781 176.600 0.099 0.000 0.937 330 K CA -0.824 55.524 56.287 0.101 0.000 0.826 330 K CB 2.609 35.151 32.500 0.071 0.000 1.359 330 K HN 0.539 nan 8.250 nan 0.000 0.434 331 S N 2.465 118.230 115.700 0.108 0.000 2.505 331 S HA 0.125 4.595 4.470 -0.000 0.000 0.276 331 S C 0.674 175.327 174.600 0.088 0.000 1.274 331 S CA -0.473 57.813 58.200 0.144 0.000 1.053 331 S CB 0.362 63.737 63.200 0.292 0.000 0.919 331 S HN 0.504 nan 8.310 nan 0.000 0.490 332 L N 5.340 126.555 121.223 -0.014 0.000 2.599 332 L HA 0.309 4.649 4.340 -0.000 0.000 0.230 332 L C 1.100 177.994 176.870 0.040 0.000 1.141 332 L CA 0.882 55.710 54.840 -0.021 0.000 0.877 332 L CB -1.005 41.008 42.059 -0.076 0.000 1.009 332 L HN 0.707 nan 8.230 nan 0.000 0.447 333 F N 0.025 119.911 119.950 -0.106 0.000 2.446 333 F HA 0.032 4.558 4.527 -0.000 0.000 0.292 333 F C 1.559 177.342 175.800 -0.028 0.000 1.096 333 F CA 0.679 58.587 58.000 -0.152 0.000 1.438 333 F CB -0.038 38.739 39.000 -0.371 0.000 1.107 333 F HN 0.335 nan 8.300 nan 0.000 0.546 334 D N -3.446 117.099 120.400 0.243 0.000 2.480 334 D HA 0.200 4.840 4.640 -0.000 0.000 0.276 334 D C 1.527 177.908 176.300 0.136 0.000 1.294 334 D CA 0.774 54.878 54.000 0.175 0.000 0.829 334 D CB -0.192 40.715 40.800 0.178 0.000 1.242 334 D HN 0.211 nan 8.370 nan 0.000 0.513 335 G N 0.858 109.739 108.800 0.135 0.000 2.179 335 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 335 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 335 G C 0.603 175.563 174.900 0.101 0.000 0.977 335 G CA 0.743 45.902 45.100 0.099 0.000 0.641 335 G HN 0.974 nan 8.290 nan 0.000 0.533 336 T N -0.820 113.821 114.554 0.145 0.000 2.932 336 T HA 0.473 4.823 4.350 -0.000 0.000 0.312 336 T C 0.689 175.446 174.700 0.095 0.000 1.071 336 T CA 0.030 62.206 62.100 0.126 0.000 1.128 336 T CB 1.749 70.714 68.868 0.161 0.000 0.984 336 T HN 1.066 nan 8.240 nan 0.000 0.549 337 L N 2.427 123.682 121.223 0.055 0.000 2.456 337 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 337 L C 1.042 177.883 176.870 -0.048 0.000 1.189 337 L CA 0.674 55.537 54.840 0.038 0.000 0.846 337 L CB 0.445 42.538 42.059 0.058 0.000 1.111 337 L HN 0.775 nan 8.230 nan 0.000 0.475 338 Q N 3.538 123.281 119.800 -0.095 0.000 2.081 338 Q HA 0.383 4.723 4.340 -0.000 0.000 0.220 338 Q C -0.054 175.670 176.000 -0.461 0.000 0.775 338 Q CA 0.410 55.960 55.803 -0.422 0.000 0.983 338 Q CB 1.587 30.092 28.738 -0.388 0.000 1.188 338 Q HN 0.828 nan 8.270 nan 0.000 0.458 339 G N 1.508 110.341 108.800 0.055 0.000 2.702 339 G HA2 0.622 4.582 3.960 -0.000 0.000 0.296 339 G HA3 0.622 4.582 3.960 -0.000 0.000 0.296 339 G C -1.232 173.889 174.900 0.369 0.000 1.463 339 G CA -0.543 44.774 45.100 0.363 0.000 0.890 339 G HN 0.093 nan 8.290 nan 0.000 0.534 340 I N -1.315 119.480 120.570 0.376 0.000 2.918 340 I HA 0.707 4.877 4.170 -0.000 0.000 0.301 340 I C -1.918 174.375 176.117 0.293 0.000 1.312 340 I CA -1.082 60.375 61.300 0.261 0.000 1.007 340 I CB 2.801 40.899 38.000 0.163 0.000 1.281 340 I HN 0.610 nan 8.210 nan 0.000 0.440 341 H N 3.086 122.252 119.070 0.161 0.000 2.928 341 H HA 0.576 5.132 4.556 -0.000 0.000 0.371 341 H C -1.277 174.119 175.328 0.112 0.000 1.186 341 H CA -0.771 55.384 56.048 0.178 0.000 1.134 341 H CB 2.985 32.829 29.762 0.137 0.000 1.824 341 H HN 0.563 nan 8.280 nan 0.000 0.554 342 R N 1.183 121.997 120.500 0.524 0.000 2.265 342 R HA 0.122 4.462 4.340 -0.000 0.000 0.319 342 R C 1.108 177.554 176.300 0.243 0.000 1.006 342 R CA 0.111 56.386 56.100 0.292 0.000 0.880 342 R CB 1.205 31.620 30.300 0.191 0.000 1.077 342 R HN 0.845 nan 8.270 nan 0.000 0.454 343 T N -1.053 113.566 114.554 0.108 0.000 2.746 343 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 343 T C 1.003 175.728 174.700 0.042 0.000 1.039 343 T CA 1.682 63.805 62.100 0.038 0.000 1.142 343 T CB -0.009 68.872 68.868 0.022 0.000 0.866 343 T HN 0.549 nan 8.240 nan 0.000 0.444 344 D N 1.141 121.577 120.400 0.060 0.000 2.202 344 D HA 0.101 4.741 4.640 -0.000 0.000 0.214 344 D C 1.052 177.399 176.300 0.078 0.000 0.967 344 D CA 0.716 54.749 54.000 0.055 0.000 0.871 344 D CB -0.235 40.591 40.800 0.045 0.000 1.020 344 D HN 0.210 nan 8.370 nan 0.000 0.474 345 K N 0.404 120.866 120.400 0.104 0.000 2.179 345 K HA 0.357 4.677 4.320 -0.000 0.000 0.238 345 K C -2.168 174.543 176.600 0.184 0.000 1.033 345 K CA -2.115 54.243 56.287 0.119 0.000 0.926 345 K CB 0.054 32.611 32.500 0.096 0.000 1.151 345 K HN 0.005 nan 8.250 nan 0.000 0.492 346 P HA 0.314 nan 4.420 nan 0.000 0.206 346 P C -1.452 175.931 177.300 0.138 0.000 1.867 346 P CA -0.280 62.921 63.100 0.169 0.000 0.991 346 P CB 0.376 32.114 31.700 0.063 0.000 1.822 347 A N 1.841 124.739 122.820 0.131 0.000 2.393 347 A HA 0.845 5.165 4.320 -0.000 0.000 0.306 347 A C -1.068 176.466 177.584 -0.084 0.000 1.050 347 A CA -0.604 51.462 52.037 0.048 0.000 0.724 347 A CB 1.485 20.509 19.000 0.040 0.000 1.248 347 A HN 0.248 nan 8.150 nan 0.000 0.424 348 F N 0.512 120.314 119.950 -0.246 0.000 2.645 348 F HA 0.872 5.399 4.527 -0.000 0.000 0.310 348 F C -0.489 175.359 175.800 0.080 0.000 1.102 348 F CA -0.417 57.427 58.000 -0.260 0.000 0.952 348 F CB 1.572 40.255 39.000 -0.529 0.000 1.326 348 F HN 0.949 nan 8.300 nan 0.000 0.456 349 S N 2.245 118.043 115.700 0.164 0.000 2.537 349 S HA 0.750 5.220 4.470 -0.000 0.000 0.270 349 S C -2.194 172.616 174.600 0.349 0.000 1.142 349 S CA -0.576 57.741 58.200 0.195 0.000 0.870 349 S CB 1.686 64.952 63.200 0.110 0.000 1.112 349 S HN 0.976 nan 8.310 nan 0.000 0.466 350 F N 2.451 122.381 119.950 -0.032 0.000 2.482 350 F HA 0.549 5.076 4.527 -0.000 0.000 0.331 350 F C 1.118 176.534 175.800 -0.640 0.000 1.115 350 F CA -0.742 57.061 58.000 -0.328 0.000 0.955 350 F CB 2.462 41.333 39.000 -0.215 0.000 1.136 350 F HN 0.846 nan 8.300 nan 0.000 0.452 351 Q N 3.689 122.591 119.800 -1.496 0.000 2.230 351 Q HA 0.194 4.534 4.340 -0.000 0.000 0.202 351 Q C 0.948 176.326 176.000 -1.036 0.000 0.963 351 Q CA 1.191 56.211 55.803 -1.305 0.000 0.866 351 Q CB -0.186 27.797 28.738 -1.259 0.000 0.931 351 Q HN 0.830 nan 8.270 nan 0.000 0.452 352 G N -0.956 107.116 108.800 -1.213 0.000 2.508 352 G HA2 0.117 4.077 3.960 -0.000 0.000 0.278 352 G HA3 0.117 4.077 3.960 -0.000 0.000 0.278 352 G C -0.854 173.914 174.900 -0.220 0.000 1.389 352 G CA -0.530 44.250 45.100 -0.534 0.000 1.050 352 G HN 0.403 nan 8.290 nan 0.000 0.522 353 H N 0.911 120.082 119.070 0.168 0.000 2.680 353 H HA 0.217 4.773 4.556 -0.000 0.000 0.260 353 H C -1.457 173.968 175.328 0.162 0.000 1.328 353 H CA -1.517 54.617 56.048 0.142 0.000 1.269 353 H CB 1.658 31.485 29.762 0.107 0.000 1.446 353 H HN 0.217 nan 8.280 nan 0.000 0.527 354 P HA -0.183 nan 4.420 nan 0.000 0.219 354 P C 1.420 178.907 177.300 0.312 0.000 1.146 354 P CA 1.082 64.242 63.100 0.099 0.000 0.808 354 P CB 0.449 32.022 31.700 -0.213 0.000 0.779 355 E N 0.091 120.515 120.200 0.374 0.000 2.427 355 E HA -0.011 4.339 4.350 -0.000 0.000 0.196 355 E C 1.156 177.834 176.600 0.129 0.000 1.028 355 E CA 0.890 57.456 56.400 0.276 0.000 0.864 355 E CB -0.784 29.048 29.700 0.220 0.000 0.813 355 E HN 0.105 nan 8.360 nan 0.000 0.514 356 A N 1.222 124.146 122.820 0.173 0.000 5.236 356 A HA -0.374 3.946 4.320 -0.000 0.000 0.326 356 A C 0.941 178.557 177.584 0.054 0.000 1.825 356 A CA 2.828 54.952 52.037 0.144 0.000 0.710 356 A CB -2.016 17.090 19.000 0.178 0.000 1.383 356 A HN 1.135 nan 8.150 nan 0.000 0.386 357 S N -0.383 115.343 115.700 0.043 0.000 3.477 357 S HA -0.036 4.434 4.470 -0.000 0.000 0.426 357 S C -1.748 172.830 174.600 -0.036 0.000 0.874 357 S CA 1.007 59.199 58.200 -0.014 0.000 1.341 357 S CB -0.936 62.242 63.200 -0.037 0.000 0.917 357 S HN 1.179 nan 8.310 nan 0.000 0.607 358 P HA 0.793 nan 4.420 nan 0.000 0.283 358 P C 0.613 177.951 177.300 0.063 0.000 1.271 358 P CA 0.695 63.797 63.100 0.003 0.000 0.841 358 P CB 1.237 32.926 31.700 -0.019 0.000 1.122 359 G N -0.004 108.845 108.800 0.082 0.000 2.371 359 G HA2 0.072 4.032 3.960 -0.000 0.000 0.663 359 G HA3 0.072 4.032 3.960 -0.000 0.000 0.663 359 G C -3.260 171.738 174.900 0.164 0.000 1.311 359 G CA -0.972 44.196 45.100 0.114 0.000 0.985 359 G HN 0.463 nan 8.290 nan 0.000 0.566 360 P HA 0.243 nan 4.420 nan 0.000 0.267 360 P C 0.320 177.780 177.300 0.268 0.000 1.205 360 P CA 0.106 63.287 63.100 0.135 0.000 0.765 360 P CB 0.028 31.786 31.700 0.097 0.000 0.828 361 H N 0.656 119.767 119.070 0.069 0.000 2.556 361 H HA -0.039 4.517 4.556 -0.000 0.000 0.273 361 H C 0.578 175.948 175.328 0.070 0.000 1.030 361 H CA -0.179 55.916 56.048 0.078 0.000 1.156 361 H CB 0.082 29.887 29.762 0.072 0.000 1.326 361 H HN 0.442 nan 8.280 nan 0.000 0.609 362 D N 1.333 121.839 120.400 0.178 0.000 2.149 362 D HA -0.126 4.513 4.640 -0.000 0.000 0.198 362 D C 2.002 178.333 176.300 0.051 0.000 0.990 362 D CA 1.081 55.142 54.000 0.103 0.000 0.839 362 D CB -0.001 40.848 40.800 0.081 0.000 0.948 362 D HN 0.413 nan 8.370 nan 0.000 0.460 363 A N -0.066 122.772 122.820 0.030 0.000 2.307 363 A HA 0.437 4.757 4.320 -0.000 0.000 0.218 363 A C 2.020 179.559 177.584 -0.075 0.000 1.228 363 A CA 0.806 52.768 52.037 -0.124 0.000 0.857 363 A CB -0.191 18.683 19.000 -0.210 0.000 0.897 363 A HN 0.147 nan 8.150 nan 0.000 0.495 364 A N 1.674 124.540 122.820 0.075 0.000 1.940 364 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 364 A C 0.100 177.823 177.584 0.232 0.000 1.176 364 A CA 1.789 53.952 52.037 0.209 0.000 0.631 364 A CB -1.382 17.714 19.000 0.160 0.000 0.814 364 A HN 0.464 nan 8.150 nan 0.000 0.446 365 P HA -0.117 nan 4.420 nan 0.000 0.223 365 P C 1.205 178.544 177.300 0.065 0.000 1.144 365 P CA 0.564 63.720 63.100 0.092 0.000 0.783 365 P CB -0.147 31.576 31.700 0.037 0.000 0.771 366 L N -1.868 119.332 121.223 -0.039 0.000 2.081 366 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 366 L C 2.237 179.114 176.870 0.012 0.000 1.080 366 L CA 1.787 56.562 54.840 -0.109 0.000 0.754 366 L CB -1.414 40.482 42.059 -0.272 0.000 0.893 366 L HN -0.109 nan 8.230 nan 0.000 0.433 367 F N -0.142 119.940 119.950 0.219 0.000 2.269 367 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 367 F C 2.156 178.114 175.800 0.265 0.000 1.082 367 F CA 1.084 59.287 58.000 0.337 0.000 1.360 367 F CB -0.624 38.533 39.000 0.262 0.000 1.041 367 F HN 0.181 nan 8.300 nan 0.000 0.512 368 D N -1.403 119.197 120.400 0.334 0.000 2.218 368 D HA -0.209 4.431 4.640 -0.000 0.000 0.204 368 D C 1.987 178.382 176.300 0.157 0.000 0.976 368 D CA 1.343 55.471 54.000 0.214 0.000 0.853 368 D CB -0.516 40.364 40.800 0.133 0.000 0.939 368 D HN 0.317 nan 8.370 nan 0.000 0.481 369 H N -0.098 118.936 119.070 -0.060 0.000 2.299 369 H HA -0.102 4.454 4.556 -0.000 0.000 0.302 369 H C 1.803 177.110 175.328 -0.036 0.000 1.078 369 H CA 1.117 57.012 56.048 -0.256 0.000 1.323 369 H CB -0.632 28.627 29.762 -0.839 0.000 1.381 369 H HN -0.001 nan 8.280 nan 0.000 0.498 370 F N 1.298 121.202 119.950 -0.076 0.000 2.043 370 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 370 F C 2.373 178.159 175.800 -0.023 0.000 1.118 370 F CA 1.640 59.700 58.000 0.100 0.000 1.202 370 F CB -0.815 38.361 39.000 0.293 0.000 0.965 370 F HN 0.208 nan 8.300 nan 0.000 0.482 371 I N -0.001 120.603 120.570 0.057 0.000 2.248 371 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 371 I C 2.392 178.370 176.117 -0.233 0.000 1.107 371 I CA 1.819 63.022 61.300 -0.162 0.000 1.373 371 I CB -1.178 36.859 38.000 0.061 0.000 1.055 371 I HN 0.349 nan 8.210 nan 0.000 0.418 372 E N 1.415 121.543 120.200 -0.121 0.000 2.023 372 E HA -0.214 4.135 4.350 -0.000 0.000 0.196 372 E C 2.473 178.972 176.600 -0.168 0.000 1.003 372 E CA 1.221 57.556 56.400 -0.108 0.000 0.809 372 E CB -0.025 29.647 29.700 -0.047 0.000 0.755 372 E HN 0.388 nan 8.360 nan 0.000 0.449 373 L N 0.756 121.841 121.223 -0.229 0.000 1.997 373 L HA -0.289 4.051 4.340 -0.000 0.000 0.216 373 L C 2.671 179.423 176.870 -0.196 0.000 1.074 373 L CA 1.432 56.150 54.840 -0.202 0.000 0.763 373 L CB -0.639 41.299 42.059 -0.202 0.000 0.890 373 L HN 0.319 nan 8.230 nan 0.000 0.434 374 I N -0.441 119.920 120.570 -0.350 0.000 2.264 374 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 374 I C 2.441 178.365 176.117 -0.321 0.000 1.111 374 I CA 1.410 62.471 61.300 -0.398 0.000 1.382 374 I CB -0.346 37.225 38.000 -0.713 0.000 1.060 374 I HN 0.356 nan 8.210 nan 0.000 0.418 375 E N 0.279 120.276 120.200 -0.339 0.000 2.150 375 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 375 E C 2.159 178.711 176.600 -0.080 0.000 0.985 375 E CA 0.848 57.116 56.400 -0.221 0.000 0.814 375 E CB -0.086 29.521 29.700 -0.155 0.000 0.752 375 E HN 0.514 nan 8.360 nan 0.000 0.466 376 Q N 0.277 120.042 119.800 -0.058 0.000 2.046 376 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 376 Q C 2.021 178.048 176.000 0.045 0.000 0.975 376 Q CA 1.262 57.062 55.803 -0.005 0.000 0.836 376 Q CB -0.281 28.455 28.738 -0.004 0.000 0.896 376 Q HN 0.317 nan 8.270 nan 0.000 0.428 377 Y N 1.948 122.193 120.300 -0.093 0.000 2.128 377 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 377 Y C 2.086 177.958 175.900 -0.046 0.000 1.154 377 Y CA 2.215 60.275 58.100 -0.067 0.000 1.149 377 Y CB -0.111 38.293 38.460 -0.093 0.000 0.976 377 Y HN 0.167 nan 8.280 nan 0.000 0.505 378 R N -0.243 120.227 120.500 -0.050 0.000 2.280 378 R HA -0.045 4.295 4.340 -0.000 0.000 0.207 378 R C 2.065 178.317 176.300 -0.080 0.000 1.043 378 R CA 0.950 56.988 56.100 -0.103 0.000 1.006 378 R CB -0.177 30.119 30.300 -0.006 0.000 0.885 378 R HN 0.306 nan 8.270 nan 0.000 0.467 379 K N 0.708 121.075 120.400 -0.054 0.000 2.021 379 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 379 K C 1.970 178.539 176.600 -0.053 0.000 1.047 379 K CA 1.800 58.066 56.287 -0.035 0.000 0.943 379 K CB 0.133 32.623 32.500 -0.016 0.000 0.725 379 K HN 0.157 nan 8.250 nan 0.000 0.439 380 T N 0.339 114.854 114.554 -0.064 0.000 2.857 380 T HA 0.083 4.433 4.350 -0.000 0.000 0.266 380 T C 1.109 175.736 174.700 -0.121 0.000 1.048 380 T CA 0.586 62.646 62.100 -0.067 0.000 1.139 380 T CB -0.126 68.723 68.868 -0.032 0.000 0.874 380 T HN 0.173 nan 8.240 nan 0.000 0.455 381 A N 0.000 122.677 122.820 -0.238 0.000 2.254 381 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 381 A CA 0.000 51.845 52.037 -0.320 0.000 0.836 381 A CB 0.000 18.570 19.000 -0.717 0.000 0.831 381 A HN 0.000 nan 8.150 nan 0.000 0.486