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 1qlw_1_B DATA FIRST_RESID 5 DATA SEQUENCE VPKTPAGPLT LSGQGSFFVG GRDVTSETLS LSPKYDAHGT VTVDQMYVRY DATA SEQUENCE QIPQRAKRYP ITLIHGCCLT GMTWETTPDG RMGWDEYFLR KGYSTYVIDQ DATA SEQUENCE SGRGRSATDI SAINAVKLGK APASSLPDLF AAGHEAAWAI FRFGPRYPDA DATA SEQUENCE FKDTQFPVQA QAELWQQMVP DWLGSMPTPN PTVANLSKLA IKLDGTVLLS DATA SEQUENCE HSQSGIYPFQ TAAMNPKGIT AIVSVEPGEc PKPEDVKPLT SIPVLVVFGD DATA SEQUENCE HIEEFPRWAP RLKAcHAFID ALNAAGGKGQ LMSLPALGVH GNSHMMMQDR DATA SEQUENCE NNLQVADLIL DWIGRNT 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.103 176.094 0.016 0.000 1.182 5 V CA 0.000 62.306 62.300 0.009 0.000 1.235 5 V CB 0.000 31.824 31.823 0.001 0.000 1.184 6 P HA 0.542 nan 4.420 nan 0.000 0.274 6 P C -0.342 176.979 177.300 0.035 0.000 1.237 6 P CA -0.284 62.844 63.100 0.048 0.000 0.793 6 P CB 0.817 32.577 31.700 0.101 0.000 0.977 7 K N 0.893 121.323 120.400 0.050 0.000 2.295 7 K HA 0.317 4.606 4.320 -0.052 0.000 0.270 7 K C 0.394 177.032 176.600 0.063 0.000 1.011 7 K CA -0.328 55.984 56.287 0.042 0.000 0.953 7 K CB -0.668 31.856 32.500 0.040 0.000 0.956 7 K HN 0.583 nan 8.250 nan 0.000 0.477 8 T N 4.901 119.480 114.554 0.041 0.000 2.799 8 T HA 0.290 4.608 4.350 -0.052 0.000 0.296 8 T C -2.024 172.731 174.700 0.091 0.000 0.947 8 T CA -0.563 61.573 62.100 0.060 0.000 1.141 8 T CB 0.356 69.237 68.868 0.022 0.000 0.891 8 T HN 0.587 nan 8.240 nan 0.000 0.533 9 P HA 0.341 nan 4.420 nan 0.000 0.265 9 P C -0.767 176.579 177.300 0.077 0.000 1.193 9 P CA -0.275 62.895 63.100 0.116 0.000 0.765 9 P CB 0.399 32.185 31.700 0.143 0.000 0.823 10 A N 2.245 125.096 122.820 0.052 0.000 2.313 10 A HA 0.874 5.163 4.320 -0.052 0.000 0.323 10 A C 0.451 178.053 177.584 0.029 0.000 1.133 10 A CA -0.036 52.023 52.037 0.036 0.000 0.847 10 A CB 0.722 19.738 19.000 0.026 0.000 1.308 10 A HN 0.861 nan 8.150 nan 0.000 0.475 11 G N -0.306 108.507 108.800 0.022 0.000 2.760 11 G HA2 0.059 3.988 3.960 -0.052 0.000 0.246 11 G HA3 0.059 3.988 3.960 -0.052 0.000 0.246 11 G C -2.294 172.616 174.900 0.017 0.000 1.359 11 G CA -0.290 44.820 45.100 0.016 0.000 0.861 11 G HN 1.035 nan 8.290 nan 0.000 0.541 12 P HA 0.633 nan 4.420 nan 0.000 0.274 12 P C -0.752 176.555 177.300 0.012 0.000 1.256 12 P CA -0.434 62.672 63.100 0.011 0.000 0.795 12 P CB 1.184 32.887 31.700 0.006 0.000 1.038 13 L N 0.043 121.273 121.223 0.011 0.000 2.386 13 L HA 0.497 4.806 4.340 -0.052 0.000 0.271 13 L C -0.640 176.233 176.870 0.005 0.000 0.993 13 L CA -0.049 54.797 54.840 0.011 0.000 0.819 13 L CB 1.924 43.994 42.059 0.018 0.000 1.294 13 L HN 0.316 nan 8.230 nan 0.000 0.414 14 T N 5.823 120.378 114.554 0.002 0.000 2.779 14 T HA 0.601 4.920 4.350 -0.052 0.000 0.280 14 T C -0.422 174.278 174.700 0.000 0.000 0.987 14 T CA -0.256 61.844 62.100 -0.000 0.000 0.966 14 T CB 0.766 69.633 68.868 -0.003 0.000 0.933 14 T HN 0.430 nan 8.240 nan 0.000 0.442 15 L N 2.378 123.600 121.223 -0.001 0.000 2.287 15 L HA 0.415 4.724 4.340 -0.052 0.000 0.287 15 L C 1.573 178.447 176.870 0.006 0.000 1.022 15 L CA -0.554 54.286 54.840 0.001 0.000 0.814 15 L CB 1.609 43.661 42.059 -0.011 0.000 1.217 15 L HN 0.661 nan 8.230 nan 0.000 0.420 16 S N 2.026 117.735 115.700 0.014 0.000 2.406 16 S HA 0.117 4.556 4.470 -0.052 0.000 0.228 16 S C 0.631 175.254 174.600 0.038 0.000 1.020 16 S CA 0.899 59.111 58.200 0.020 0.000 0.965 16 S CB 0.132 63.344 63.200 0.020 0.000 0.798 16 S HN 0.858 nan 8.310 nan 0.000 0.488 17 G N -0.260 108.573 108.800 0.056 0.000 2.704 17 G HA2 0.584 4.512 3.960 -0.052 0.000 0.293 17 G HA3 0.584 4.512 3.960 -0.052 0.000 0.293 17 G C -1.733 173.195 174.900 0.046 0.000 1.421 17 G CA -0.605 44.554 45.100 0.099 0.000 0.870 17 G HN 0.458 nan 8.290 nan 0.000 0.492 18 Q N -0.296 119.466 119.800 -0.064 0.000 2.479 18 Q HA 0.668 4.977 4.340 -0.052 0.000 0.276 18 Q C -0.706 174.867 176.000 -0.712 0.000 0.989 18 Q CA -0.351 55.201 55.803 -0.418 0.000 0.864 18 Q CB 1.946 30.535 28.738 -0.247 0.000 1.444 18 Q HN 1.872 nan 8.270 nan 0.000 0.388 19 G N 0.761 108.786 108.800 -1.292 0.000 2.321 19 G HA2 0.549 4.478 3.960 -0.052 0.000 0.296 19 G HA3 0.549 4.478 3.960 -0.052 0.000 0.296 19 G C -1.636 172.923 174.900 -0.568 0.000 1.287 19 G CA -0.223 44.425 45.100 -0.754 0.000 0.846 19 G HN 0.645 nan 8.290 nan 0.000 0.508 20 S N -1.017 114.648 115.700 -0.058 0.000 2.541 20 S HA 0.896 5.335 4.470 -0.052 0.000 0.271 20 S C -1.128 173.592 174.600 0.200 0.000 1.133 20 S CA -0.465 57.689 58.200 -0.077 0.000 0.876 20 S CB 1.684 64.846 63.200 -0.064 0.000 1.105 20 S HN 1.541 nan 8.310 nan 0.000 0.470 21 F N -0.688 119.208 119.950 -0.090 0.000 2.817 21 F HA 0.854 5.350 4.527 -0.051 0.000 0.317 21 F C -2.176 173.507 175.800 -0.195 0.000 1.168 21 F CA -1.512 56.505 58.000 0.028 0.000 0.911 21 F CB 0.601 39.671 39.000 0.116 0.000 1.337 21 F HN 0.421 nan 8.300 nan 0.000 0.464 22 F N 0.892 121.030 119.950 0.313 0.000 2.538 22 F HA 0.772 5.268 4.527 -0.053 0.000 0.325 22 F C -0.461 175.512 175.800 0.288 0.000 1.066 22 F CA -1.213 56.904 58.000 0.194 0.000 0.946 22 F CB 2.257 41.356 39.000 0.166 0.000 1.199 22 F HN 0.369 nan 8.300 nan 0.000 0.473 23 V N 1.808 121.930 119.914 0.348 0.000 2.495 23 V HA 0.815 4.903 4.120 -0.052 0.000 0.298 23 V C 0.347 176.567 176.094 0.209 0.000 1.031 23 V CA -0.220 62.239 62.300 0.267 0.000 0.871 23 V CB 0.797 32.740 31.823 0.199 0.000 0.988 23 V HN 1.107 nan 8.190 nan 0.000 0.432 24 G N 3.370 112.265 108.800 0.157 0.000 2.553 24 G HA2 0.412 4.340 3.960 -0.052 0.000 0.242 24 G HA3 0.412 4.340 3.960 -0.052 0.000 0.242 24 G C 0.338 175.299 174.900 0.101 0.000 1.277 24 G CA -0.241 44.924 45.100 0.109 0.000 0.910 24 G HN 2.601 nan 8.290 nan 0.000 0.576 25 G N -1.547 107.297 108.800 0.072 0.000 2.539 25 G HA2 0.575 4.504 3.960 -0.052 0.000 0.686 25 G HA3 0.575 4.504 3.960 -0.052 0.000 0.686 25 G C -0.539 174.379 174.900 0.030 0.000 1.258 25 G CA 0.545 45.673 45.100 0.046 0.000 0.846 25 G HN 2.315 nan 8.290 nan 0.000 0.647 26 R N 0.213 120.724 120.500 0.019 0.000 2.686 26 R HA 0.713 5.022 4.340 -0.052 0.000 0.283 26 R C -1.774 174.530 176.300 0.008 0.000 0.978 26 R CA -1.054 55.055 56.100 0.015 0.000 0.897 26 R CB 2.172 32.483 30.300 0.018 0.000 1.192 26 R HN 0.312 nan 8.270 nan 0.000 0.457 27 D N 2.284 122.689 120.400 0.008 0.000 2.232 27 D HA 0.337 4.946 4.640 -0.052 0.000 0.242 27 D C -0.197 176.108 176.300 0.009 0.000 1.093 27 D CA -0.279 53.725 54.000 0.005 0.000 0.845 27 D CB 1.997 42.800 40.800 0.006 0.000 1.124 27 D HN 0.472 nan 8.370 nan 0.000 0.467 28 V N -0.242 119.677 119.914 0.008 0.000 2.864 28 V HA 0.719 4.808 4.120 -0.052 0.000 0.314 28 V C 0.072 176.175 176.094 0.016 0.000 1.073 28 V CA -0.747 61.561 62.300 0.013 0.000 0.956 28 V CB 2.040 33.871 31.823 0.014 0.000 1.023 28 V HN 0.357 nan 8.190 nan 0.000 0.435 29 T N 2.989 117.556 114.554 0.022 0.000 2.767 29 T HA 0.608 4.926 4.350 -0.052 0.000 0.288 29 T C -0.131 174.585 174.700 0.027 0.000 0.963 29 T CA -0.001 62.118 62.100 0.030 0.000 1.019 29 T CB 1.182 70.073 68.868 0.038 0.000 0.923 29 T HN 1.059 nan 8.240 nan 0.000 0.468 30 S N 1.504 117.218 115.700 0.023 0.000 2.599 30 S HA 0.427 4.865 4.470 -0.052 0.000 0.294 30 S C 0.291 174.872 174.600 -0.033 0.000 1.094 30 S CA -0.807 57.392 58.200 -0.002 0.000 0.931 30 S CB 1.168 64.361 63.200 -0.011 0.000 1.093 30 S HN 0.844 nan 8.310 nan 0.000 0.488 31 E N 0.460 120.597 120.200 -0.105 0.000 2.693 31 E HA 0.168 4.486 4.350 -0.052 0.000 0.214 31 E C -0.032 176.397 176.600 -0.286 0.000 0.990 31 E CA -0.192 56.006 56.400 -0.336 0.000 1.047 31 E CB 0.116 29.624 29.700 -0.321 0.000 1.039 31 E HN 0.527 nan 8.360 nan 0.000 0.475 32 T N -1.762 112.708 114.554 -0.140 0.000 3.571 32 T HA 0.323 4.642 4.350 -0.052 0.000 0.292 32 T C 1.021 175.692 174.700 -0.049 0.000 0.994 32 T CA -0.447 61.601 62.100 -0.087 0.000 0.996 32 T CB -0.418 68.419 68.868 -0.050 0.000 1.185 32 T HN 0.109 nan 8.240 nan 0.000 0.482 33 L N 0.658 121.852 121.223 -0.048 0.000 2.376 33 L HA 0.281 4.590 4.340 -0.052 0.000 0.219 33 L C 1.132 177.997 176.870 -0.009 0.000 1.133 33 L CA 0.426 55.252 54.840 -0.022 0.000 0.816 33 L CB 0.008 42.063 42.059 -0.007 0.000 0.933 33 L HN 0.483 nan 8.230 nan 0.000 0.449 34 S N -1.221 114.483 115.700 0.006 0.000 2.537 34 S HA 0.414 4.853 4.470 -0.052 0.000 0.271 34 S C -0.129 174.490 174.600 0.032 0.000 1.148 34 S CA -0.728 57.497 58.200 0.042 0.000 0.868 34 S CB 1.373 64.644 63.200 0.117 0.000 1.115 34 S HN 0.036 nan 8.310 nan 0.000 0.461 35 L N 2.362 123.609 121.223 0.039 0.000 2.728 35 L HA 0.429 4.738 4.340 -0.052 0.000 0.238 35 L C 1.027 177.924 176.870 0.044 0.000 1.143 35 L CA 0.189 55.047 54.840 0.031 0.000 0.937 35 L CB -0.572 41.500 42.059 0.021 0.000 1.225 35 L HN 0.755 nan 8.230 nan 0.000 0.507 36 S N 0.791 116.532 115.700 0.070 0.000 2.600 36 S HA 0.633 5.072 4.470 -0.052 0.000 0.300 36 S C -1.759 172.875 174.600 0.057 0.000 1.087 36 S CA -1.319 56.922 58.200 0.068 0.000 0.965 36 S CB 1.476 64.737 63.200 0.101 0.000 1.089 36 S HN -0.183 nan 8.310 nan 0.000 0.496 37 P HA -0.006 nan 4.420 nan 0.000 0.230 37 P C 0.530 177.790 177.300 -0.067 0.000 1.158 37 P CA 0.695 63.791 63.100 -0.008 0.000 0.769 37 P CB 0.150 31.843 31.700 -0.012 0.000 0.807 38 K N -1.233 119.095 120.400 -0.121 0.000 2.148 38 K HA -0.055 4.233 4.320 -0.052 0.000 0.204 38 K C 0.179 176.388 176.600 -0.650 0.000 1.050 38 K CA 1.026 57.085 56.287 -0.380 0.000 0.942 38 K CB -0.191 32.052 32.500 -0.427 0.000 0.724 38 K HN 0.260 nan 8.250 nan 0.000 0.446 39 Y N 0.622 120.927 120.300 0.009 0.000 2.442 39 Y HA 0.192 4.711 4.550 -0.051 0.000 0.344 39 Y C -0.474 175.435 175.900 0.015 0.000 0.976 39 Y CA -1.805 56.301 58.100 0.010 0.000 1.040 39 Y CB 1.192 39.654 38.460 0.004 0.000 1.228 39 Y HN -0.139 nan 8.280 nan 0.000 0.451 40 D N 1.219 121.710 120.400 0.152 0.000 2.455 40 D HA 0.190 4.798 4.640 -0.052 0.000 0.241 40 D C 0.737 177.101 176.300 0.107 0.000 1.138 40 D CA 0.301 54.370 54.000 0.116 0.000 0.877 40 D CB 1.666 42.531 40.800 0.107 0.000 1.187 40 D HN 0.779 nan 8.370 nan 0.000 0.451 41 A N 3.109 125.975 122.820 0.077 0.000 1.970 41 A HA -0.086 4.202 4.320 -0.052 0.000 0.216 41 A C 0.440 177.966 177.584 -0.096 0.000 1.170 41 A CA 0.900 52.922 52.037 -0.026 0.000 0.645 41 A CB -0.397 18.543 19.000 -0.100 0.000 0.816 41 A HN 0.614 nan 8.150 nan 0.000 0.447 42 H N -1.079 118.009 119.070 0.030 0.000 2.562 42 H HA 0.561 5.086 4.556 -0.052 0.000 0.314 42 H C 0.590 175.932 175.328 0.024 0.000 1.079 42 H CA 0.840 56.902 56.048 0.024 0.000 1.349 42 H CB 1.107 30.880 29.762 0.019 0.000 1.432 42 H HN 0.511 nan 8.280 nan 0.000 0.479 43 G N 1.136 110.007 108.800 0.119 0.000 2.342 43 G HA2 0.317 4.246 3.960 -0.052 0.000 0.297 43 G HA3 0.317 4.246 3.960 -0.052 0.000 0.297 43 G C -1.237 173.692 174.900 0.048 0.000 1.313 43 G CA -0.913 44.233 45.100 0.078 0.000 0.830 43 G HN 0.487 nan 8.290 nan 0.000 0.506 44 T N 0.342 114.916 114.554 0.034 0.000 2.794 44 T HA 0.682 5.001 4.350 -0.052 0.000 0.280 44 T C 0.195 174.898 174.700 0.005 0.000 0.987 44 T CA -0.212 61.900 62.100 0.020 0.000 0.993 44 T CB 1.308 70.187 68.868 0.018 0.000 0.939 44 T HN 1.513 nan 8.240 nan 0.000 0.449 45 V N 0.410 120.322 119.914 -0.004 0.000 3.001 45 V HA 0.833 4.921 4.120 -0.052 0.000 0.314 45 V C -0.303 175.776 176.094 -0.024 0.000 1.099 45 V CA -0.943 61.344 62.300 -0.021 0.000 0.989 45 V CB 1.986 33.790 31.823 -0.032 0.000 1.040 45 V HN 0.775 nan 8.190 nan 0.000 0.434 46 T N 2.921 117.450 114.554 -0.043 0.000 2.767 46 T HA 0.717 5.036 4.350 -0.052 0.000 0.284 46 T C -0.167 174.501 174.700 -0.053 0.000 0.973 46 T CA -0.230 61.844 62.100 -0.044 0.000 0.996 46 T CB 1.103 69.935 68.868 -0.061 0.000 0.927 46 T HN 1.417 nan 8.240 nan 0.000 0.456 47 V N -0.053 119.843 119.914 -0.030 0.000 3.102 47 V HA 0.707 4.796 4.120 -0.052 0.000 0.312 47 V C -0.400 175.693 176.094 -0.000 0.000 1.135 47 V CA -0.986 61.298 62.300 -0.028 0.000 1.022 47 V CB 1.951 33.760 31.823 -0.023 0.000 1.056 47 V HN 0.703 nan 8.190 nan 0.000 0.436 48 D N -0.638 119.767 120.400 0.009 0.000 2.911 48 D HA -0.146 4.463 4.640 -0.052 0.000 0.199 48 D C 0.680 177.022 176.300 0.070 0.000 1.041 48 D CA 1.704 55.725 54.000 0.035 0.000 1.013 48 D CB -0.773 40.046 40.800 0.032 0.000 1.093 48 D HN 1.108 nan 8.370 nan 0.000 0.431 49 Q N 0.478 120.330 119.800 0.087 0.000 2.454 49 Q HA 0.195 4.503 4.340 -0.052 0.000 0.247 49 Q C 0.264 176.427 176.000 0.271 0.000 1.028 49 Q CA 0.133 56.041 55.803 0.177 0.000 0.910 49 Q CB 1.063 29.901 28.738 0.168 0.000 1.276 49 Q HN 0.503 nan 8.270 nan 0.000 0.489 50 M N 2.869 122.652 119.600 0.306 0.000 2.181 50 M HA 0.253 4.702 4.480 -0.052 0.000 0.323 50 M C -1.675 174.694 176.300 0.115 0.000 1.004 50 M CA -0.975 54.460 55.300 0.224 0.000 0.941 50 M CB 1.177 33.849 32.600 0.119 0.000 1.579 50 M HN 0.708 nan 8.290 nan 0.000 0.427 51 Y N 5.232 125.432 120.300 -0.166 0.000 2.511 51 Y HA 0.446 4.965 4.550 -0.053 0.000 0.332 51 Y C -1.394 174.222 175.900 -0.474 0.000 1.177 51 Y CA 0.172 57.828 58.100 -0.739 0.000 1.422 51 Y CB 0.639 38.836 38.460 -0.439 0.000 1.271 51 Y HN 0.447 nan 8.280 nan 0.000 0.550 52 V N 7.831 126.986 119.914 -1.266 0.000 2.577 52 V HA 0.455 4.543 4.120 -0.052 0.000 0.303 52 V C -0.732 174.649 176.094 -1.188 0.000 1.042 52 V CA -1.054 60.618 62.300 -1.048 0.000 0.872 52 V CB 1.675 32.856 31.823 -1.071 0.000 0.998 52 V HN 0.733 nan 8.190 nan 0.000 0.423 53 R N 3.908 123.928 120.500 -0.800 0.000 2.387 53 R HA 0.662 4.971 4.340 -0.052 0.000 0.314 53 R C -1.396 174.720 176.300 -0.307 0.000 0.958 53 R CA -0.521 55.266 56.100 -0.521 0.000 0.846 53 R CB 1.326 31.425 30.300 -0.335 0.000 1.147 53 R HN 0.791 nan 8.270 nan 0.000 0.447 54 Y N 0.436 120.512 120.300 -0.373 0.000 2.524 54 Y HA 0.566 5.085 4.550 -0.053 0.000 0.344 54 Y C -1.185 174.530 175.900 -0.308 0.000 1.012 54 Y CA -1.034 56.749 58.100 -0.529 0.000 1.068 54 Y CB 1.781 39.689 38.460 -0.919 0.000 1.249 54 Y HN 0.429 nan 8.280 nan 0.000 0.468 55 Q N 3.441 123.141 119.800 -0.167 0.000 2.305 55 Q HA 0.525 4.833 4.340 -0.052 0.000 0.271 55 Q C -1.644 174.365 176.000 0.016 0.000 1.046 55 Q CA -0.952 54.800 55.803 -0.085 0.000 0.798 55 Q CB 3.054 31.750 28.738 -0.069 0.000 1.286 55 Q HN 0.628 nan 8.270 nan 0.000 0.435 56 I N 3.922 124.529 120.570 0.063 0.000 2.382 56 I HA 0.378 4.516 4.170 -0.052 0.000 0.286 56 I C -2.267 173.877 176.117 0.044 0.000 1.002 56 I CA -2.541 58.807 61.300 0.080 0.000 1.135 56 I CB 1.098 39.169 38.000 0.119 0.000 1.288 56 I HN 0.338 nan 8.210 nan 0.000 0.448 57 P HA 0.195 nan 4.420 nan 0.000 0.276 57 P C -0.613 176.685 177.300 -0.003 0.000 1.261 57 P CA -0.552 62.553 63.100 0.010 0.000 0.800 57 P CB 0.880 32.581 31.700 0.002 0.000 1.066 58 Q N 0.226 120.019 119.800 -0.012 0.000 2.392 58 Q HA 0.097 4.406 4.340 -0.052 0.000 0.262 58 Q C 0.084 176.061 176.000 -0.039 0.000 1.003 58 Q CA 0.052 55.842 55.803 -0.020 0.000 0.888 58 Q CB 0.008 28.734 28.738 -0.020 0.000 1.260 58 Q HN 0.287 nan 8.270 nan 0.000 0.435 59 R N -0.434 120.040 120.500 -0.043 0.000 3.322 59 R HA -0.220 4.089 4.340 -0.052 0.000 0.253 59 R C -0.583 175.665 176.300 -0.087 0.000 0.987 59 R CA 0.605 56.667 56.100 -0.063 0.000 0.666 59 R CB -2.299 27.963 30.300 -0.064 0.000 1.072 59 R HN 0.659 nan 8.270 nan 0.000 0.447 60 A N 0.902 123.676 122.820 -0.076 0.000 2.483 60 A HA 0.199 4.488 4.320 -0.052 0.000 0.238 60 A C 0.529 178.024 177.584 -0.148 0.000 1.070 60 A CA 0.079 52.059 52.037 -0.095 0.000 0.770 60 A CB 0.344 19.322 19.000 -0.038 0.000 1.008 60 A HN 0.350 nan 8.150 nan 0.000 0.497 61 K N 0.087 120.348 120.400 -0.232 0.000 2.336 61 K HA 0.038 4.327 4.320 -0.052 0.000 0.262 61 K C 1.350 177.826 176.600 -0.208 0.000 0.992 61 K CA -0.089 56.031 56.287 -0.278 0.000 0.927 61 K CB 0.393 32.578 32.500 -0.523 0.000 0.956 61 K HN 0.716 nan 8.250 nan 0.000 0.495 62 R N 1.225 121.559 120.500 -0.276 0.000 2.091 62 R HA -0.136 4.173 4.340 -0.052 0.000 0.238 62 R C -0.188 175.815 176.300 -0.495 0.000 1.136 62 R CA 1.794 57.621 56.100 -0.455 0.000 0.959 62 R CB -0.168 29.699 30.300 -0.721 0.000 0.856 62 R HN 0.503 nan 8.270 nan 0.000 0.437 63 Y N 0.482 120.789 120.300 0.012 0.000 2.342 63 Y HA 0.442 4.961 4.550 -0.052 0.000 0.338 63 Y C -1.988 173.989 175.900 0.127 0.000 0.965 63 Y CA -3.555 54.573 58.100 0.048 0.000 1.159 63 Y CB 1.206 39.690 38.460 0.040 0.000 1.157 63 Y HN 0.079 nan 8.280 nan 0.000 0.486 64 P HA 0.197 nan 4.420 nan 0.000 0.272 64 P C -0.538 176.894 177.300 0.220 0.000 1.240 64 P CA -0.176 63.093 63.100 0.281 0.000 0.791 64 P CB 0.973 32.851 31.700 0.296 0.000 0.978 65 I N 0.507 121.201 120.570 0.206 0.000 2.354 65 I HA 0.239 4.378 4.170 -0.052 0.000 0.292 65 I C 0.065 176.263 176.117 0.135 0.000 0.989 65 I CA -0.274 61.077 61.300 0.084 0.000 1.188 65 I CB 1.474 39.452 38.000 -0.038 0.000 1.342 65 I HN 0.113 nan 8.210 nan 0.000 0.457 66 T N 7.420 122.005 114.554 0.051 0.000 2.749 66 T HA 0.512 4.831 4.350 -0.052 0.000 0.287 66 T C -0.144 174.504 174.700 -0.087 0.000 0.970 66 T CA -0.419 61.700 62.100 0.033 0.000 0.980 66 T CB 0.585 69.457 68.868 0.006 0.000 0.924 66 T HN 0.272 nan 8.240 nan 0.000 0.456 67 L N 4.867 125.973 121.223 -0.196 0.000 2.272 67 L HA 0.589 4.898 4.340 -0.052 0.000 0.289 67 L C -0.400 176.315 176.870 -0.259 0.000 1.032 67 L CA -0.701 53.800 54.840 -0.565 0.000 0.810 67 L CB 0.966 42.319 42.059 -1.177 0.000 1.205 67 L HN 0.550 nan 8.230 nan 0.000 0.422 68 I N 3.237 123.785 120.570 -0.036 0.000 2.448 68 I HA 0.219 4.358 4.170 -0.052 0.000 0.281 68 I C 0.341 176.714 176.117 0.426 0.000 1.027 68 I CA -0.692 60.713 61.300 0.174 0.000 1.111 68 I CB 0.868 38.910 38.000 0.069 0.000 1.236 68 I HN 0.620 nan 8.210 nan 0.000 0.452 69 H N 4.195 123.616 119.070 0.584 0.000 2.730 69 H HA 0.468 4.992 4.556 -0.053 0.000 0.376 69 H C 0.102 175.551 175.328 0.202 0.000 1.299 69 H CA -0.275 55.997 56.048 0.373 0.000 1.447 69 H CB 0.973 30.843 29.762 0.180 0.000 1.493 69 H HN 0.595 nan 8.280 nan 0.000 0.619 70 G N -0.702 108.278 108.800 0.300 0.000 2.849 70 G HA2 0.293 4.222 3.960 -0.052 0.000 0.174 70 G HA3 0.293 4.222 3.960 -0.052 0.000 0.174 70 G C -0.109 174.958 174.900 0.277 0.000 1.370 70 G CA -0.213 44.974 45.100 0.145 0.000 1.040 70 G HN 1.082 nan 8.290 nan 0.000 0.582 71 C N -1.949 117.477 119.300 0.212 0.000 2.700 71 C HA 0.394 4.823 4.460 -0.052 0.000 0.397 71 C C 1.638 176.774 174.990 0.243 0.000 1.301 71 C CA -0.141 59.036 59.018 0.265 0.000 2.219 71 C CB -0.655 27.287 27.740 0.337 0.000 2.699 71 C HN 1.396 nan 8.230 nan 0.000 0.669 72 C N 1.218 120.619 119.300 0.168 0.000 4.320 72 C HA -0.137 4.292 4.460 -0.052 0.000 0.281 72 C C 0.037 175.091 174.990 0.106 0.000 1.432 72 C CA 0.844 59.937 59.018 0.125 0.000 1.884 72 C CB -3.566 24.307 27.740 0.221 0.000 1.378 72 C HN 0.915 nan 8.230 nan 0.000 0.771 73 L N -1.303 119.946 121.223 0.044 0.000 2.502 73 L HA 0.791 5.099 4.340 -0.052 0.000 0.253 73 L C 0.366 177.005 176.870 -0.386 0.000 1.070 73 L CA 0.193 54.989 54.840 -0.073 0.000 0.871 73 L CB 2.118 44.158 42.059 -0.032 0.000 1.487 73 L HN 0.355 nan 8.230 nan 0.000 0.408 74 T N -3.691 110.589 114.554 -0.457 0.000 2.676 74 T HA 0.371 4.690 4.350 -0.052 0.000 0.269 74 T C 0.947 175.407 174.700 -0.400 0.000 0.952 74 T CA 0.044 61.730 62.100 -0.690 0.000 1.040 74 T CB 1.176 69.886 68.868 -0.264 0.000 1.352 74 T HN 0.658 nan 8.240 nan 0.000 0.554 75 G N 0.152 108.943 108.800 -0.014 0.000 2.498 75 G HA2 -0.132 3.797 3.960 -0.052 0.000 0.219 75 G HA3 -0.132 3.797 3.960 -0.052 0.000 0.219 75 G C 1.282 176.266 174.900 0.141 0.000 1.119 75 G CA 1.043 46.311 45.100 0.279 0.000 0.766 75 G HN 0.683 nan 8.290 nan 0.000 0.552 76 M N 1.336 120.935 119.600 -0.002 0.000 2.255 76 M HA -0.104 4.345 4.480 -0.052 0.000 0.259 76 M C 2.340 178.552 176.300 -0.147 0.000 1.071 76 M CA 1.889 57.161 55.300 -0.047 0.000 1.074 76 M CB -1.000 31.562 32.600 -0.065 0.000 1.384 76 M HN 0.108 nan 8.290 nan 0.000 0.415 77 T N -0.201 114.172 114.554 -0.301 0.000 2.649 77 T HA -0.249 4.070 4.350 -0.052 0.000 0.268 77 T C 0.893 175.207 174.700 -0.642 0.000 1.036 77 T CA 2.403 64.140 62.100 -0.604 0.000 1.157 77 T CB -0.624 67.623 68.868 -1.035 0.000 0.861 77 T HN 0.743 nan 8.240 nan 0.000 0.445 78 W N 1.449 122.668 121.300 -0.135 0.000 3.290 78 W HA 0.318 4.947 4.660 -0.051 0.000 0.287 78 W C 1.419 177.860 176.519 -0.129 0.000 1.288 78 W CA -0.769 56.474 57.345 -0.171 0.000 1.725 78 W CB 0.026 29.431 29.460 -0.092 0.000 1.103 78 W HN 0.279 nan 8.180 nan 0.000 0.670 79 E N 0.133 120.363 120.200 0.050 0.000 4.034 79 E HA 0.166 4.485 4.350 -0.052 0.000 0.297 79 E C 0.326 176.909 176.600 -0.028 0.000 1.372 79 E CA -0.443 55.974 56.400 0.028 0.000 1.555 79 E CB -0.033 29.683 29.700 0.027 0.000 1.488 79 E HN -0.340 nan 8.360 nan 0.000 0.782 80 T N 1.978 116.514 114.554 -0.030 0.000 2.933 80 T HA -0.009 4.310 4.350 -0.052 0.000 0.306 80 T C 0.351 174.993 174.700 -0.097 0.000 1.045 80 T CA 0.108 62.176 62.100 -0.054 0.000 1.143 80 T CB 0.035 68.877 68.868 -0.043 0.000 1.003 80 T HN 0.526 nan 8.240 nan 0.000 0.540 81 T N 1.907 116.384 114.554 -0.129 0.000 2.748 81 T HA 0.132 4.451 4.350 -0.052 0.000 0.304 81 T C -1.666 172.935 174.700 -0.166 0.000 1.041 81 T CA -1.548 60.441 62.100 -0.184 0.000 1.033 81 T CB 0.173 68.899 68.868 -0.236 0.000 0.995 81 T HN 0.205 nan 8.240 nan 0.000 0.536 82 P HA -0.066 nan 4.420 nan 0.000 0.218 82 P C 1.013 178.215 177.300 -0.164 0.000 1.148 82 P CA 1.103 64.113 63.100 -0.150 0.000 0.822 82 P CB -0.054 31.571 31.700 -0.125 0.000 0.784 83 D N -2.239 118.032 120.400 -0.215 0.000 2.325 83 D HA 0.115 4.724 4.640 -0.052 0.000 0.225 83 D C 1.190 177.407 176.300 -0.138 0.000 1.096 83 D CA 0.375 54.265 54.000 -0.184 0.000 0.844 83 D CB -0.603 40.057 40.800 -0.232 0.000 0.925 83 D HN 0.213 nan 8.370 nan 0.000 0.513 84 G N 0.622 109.349 108.800 -0.122 0.000 2.144 84 G HA2 -0.261 3.668 3.960 -0.052 0.000 0.218 84 G HA3 -0.261 3.668 3.960 -0.052 0.000 0.218 84 G C 0.229 175.081 174.900 -0.079 0.000 0.988 84 G CA -0.326 44.722 45.100 -0.087 0.000 0.659 84 G HN 0.413 nan 8.290 nan 0.000 0.522 85 R N -0.557 119.883 120.500 -0.100 0.000 2.607 85 R HA 0.660 4.969 4.340 -0.052 0.000 0.261 85 R C 0.974 177.238 176.300 -0.062 0.000 1.051 85 R CA -0.849 55.202 56.100 -0.083 0.000 1.110 85 R CB 0.650 30.885 30.300 -0.108 0.000 1.158 85 R HN 0.302 nan 8.270 nan 0.000 0.543 86 M N 1.274 120.856 119.600 -0.030 0.000 2.261 86 M HA 0.016 4.464 4.480 -0.052 0.000 0.350 86 M C 0.173 176.478 176.300 0.007 0.000 1.343 86 M CA 0.712 56.018 55.300 0.010 0.000 1.003 86 M CB 0.483 33.114 32.600 0.051 0.000 1.848 86 M HN 0.754 nan 8.290 nan 0.000 0.456 87 G N 3.589 112.407 108.800 0.030 0.000 2.535 87 G HA2 0.222 4.151 3.960 -0.052 0.000 0.303 87 G HA3 0.222 4.151 3.960 -0.052 0.000 0.303 87 G C -0.243 174.764 174.900 0.178 0.000 1.237 87 G CA -0.568 44.553 45.100 0.035 0.000 0.986 87 G HN 0.999 nan 8.290 nan 0.000 0.494 88 W N 0.136 121.353 121.300 -0.139 0.000 2.402 88 W HA -0.008 4.622 4.660 -0.051 0.000 0.286 88 W C 2.404 178.600 176.519 -0.540 0.000 1.221 88 W CA 0.978 58.062 57.345 -0.436 0.000 1.257 88 W CB -0.343 28.736 29.460 -0.635 0.000 1.120 88 W HN 0.736 nan 8.180 nan 0.000 0.551 89 D N 0.434 120.825 120.400 -0.016 0.000 2.092 89 D HA -0.275 4.334 4.640 -0.052 0.000 0.193 89 D C 1.684 178.018 176.300 0.057 0.000 0.994 89 D CA 2.025 56.022 54.000 -0.006 0.000 0.828 89 D CB -0.996 39.839 40.800 0.058 0.000 0.963 89 D HN 0.358 nan 8.370 nan 0.000 0.450 90 E N -1.031 119.223 120.200 0.090 0.000 2.072 90 E HA -0.220 4.099 4.350 -0.052 0.000 0.191 90 E C 2.268 178.977 176.600 0.182 0.000 0.985 90 E CA 0.433 56.902 56.400 0.115 0.000 0.801 90 E CB -0.325 29.435 29.700 0.101 0.000 0.750 90 E HN 0.325 nan 8.360 nan 0.000 0.452 91 Y N 0.290 120.640 120.300 0.083 0.000 2.181 91 Y HA -0.233 4.286 4.550 -0.052 0.000 0.288 91 Y C 1.807 177.867 175.900 0.267 0.000 1.146 91 Y CA 1.597 59.780 58.100 0.139 0.000 1.164 91 Y CB -0.332 38.208 38.460 0.133 0.000 0.982 91 Y HN 0.092 nan 8.280 nan 0.000 0.515 92 F N -0.525 119.465 119.950 0.068 0.000 2.126 92 F HA -0.251 4.245 4.527 -0.053 0.000 0.299 92 F C 2.470 178.298 175.800 0.046 0.000 1.096 92 F CA 0.817 58.813 58.000 -0.006 0.000 1.255 92 F CB -1.443 37.553 39.000 -0.006 0.000 0.997 92 F HN 0.154 nan 8.300 nan 0.000 0.479 93 L N 0.854 122.216 121.223 0.232 0.000 2.012 93 L HA -0.207 4.101 4.340 -0.052 0.000 0.210 93 L C 2.317 179.221 176.870 0.057 0.000 1.073 93 L CA 1.871 56.789 54.840 0.130 0.000 0.748 93 L CB -0.882 41.231 42.059 0.090 0.000 0.891 93 L HN 0.141 nan 8.230 nan 0.000 0.431 94 R N -0.512 120.002 120.500 0.024 0.000 2.189 94 R HA -0.097 4.212 4.340 -0.052 0.000 0.223 94 R C 1.677 177.917 176.300 -0.100 0.000 1.092 94 R CA 0.607 56.687 56.100 -0.033 0.000 0.989 94 R CB 0.006 30.294 30.300 -0.020 0.000 0.876 94 R HN 0.273 nan 8.270 nan 0.000 0.457 95 K N -0.464 119.855 120.400 -0.136 0.000 2.444 95 K HA 0.089 4.377 4.320 -0.052 0.000 0.193 95 K C 0.912 177.453 176.600 -0.098 0.000 1.024 95 K CA 0.758 56.964 56.287 -0.135 0.000 1.077 95 K CB 0.913 33.307 32.500 -0.177 0.000 0.833 95 K HN 0.412 nan 8.250 nan 0.000 0.517 96 G N 0.825 109.577 108.800 -0.081 0.000 2.144 96 G HA2 -0.253 3.676 3.960 -0.052 0.000 0.218 96 G HA3 -0.253 3.676 3.960 -0.052 0.000 0.218 96 G C -0.449 174.301 174.900 -0.251 0.000 0.988 96 G CA -0.341 44.655 45.100 -0.173 0.000 0.659 96 G HN 0.245 nan 8.290 nan 0.000 0.522 97 Y N 1.487 121.766 120.300 -0.034 0.000 2.330 97 Y HA 0.621 5.141 4.550 -0.051 0.000 0.336 97 Y C 1.028 176.961 175.900 0.054 0.000 1.036 97 Y CA -0.407 57.691 58.100 -0.004 0.000 1.125 97 Y CB 1.791 40.226 38.460 -0.041 0.000 1.194 97 Y HN 0.103 nan 8.280 nan 0.000 0.469 98 S N 1.836 117.669 115.700 0.222 0.000 2.549 98 S HA 0.279 4.718 4.470 -0.052 0.000 0.279 98 S C 0.039 174.798 174.600 0.266 0.000 1.321 98 S CA -0.516 57.807 58.200 0.205 0.000 1.054 98 S CB 0.186 63.531 63.200 0.243 0.000 0.899 98 S HN 0.677 nan 8.310 nan 0.000 0.497 99 T N 0.895 115.537 114.554 0.146 0.000 2.841 99 T HA 0.633 4.952 4.350 -0.052 0.000 0.283 99 T C -1.360 173.311 174.700 -0.049 0.000 1.000 99 T CA -0.647 61.541 62.100 0.146 0.000 0.977 99 T CB 0.610 69.546 68.868 0.112 0.000 0.979 99 T HN 0.397 nan 8.240 nan 0.000 0.446 100 Y N 1.626 121.959 120.300 0.055 0.000 2.338 100 Y HA 0.547 5.066 4.550 -0.053 0.000 0.328 100 Y C -0.444 175.422 175.900 -0.056 0.000 0.965 100 Y CA -1.121 56.987 58.100 0.014 0.000 1.208 100 Y CB 1.799 40.269 38.460 0.016 0.000 1.132 100 Y HN 0.590 nan 8.280 nan 0.000 0.469 101 V N 6.128 126.039 119.914 -0.005 0.000 2.357 101 V HA 0.441 4.530 4.120 -0.052 0.000 0.284 101 V C 0.120 176.225 176.094 0.018 0.000 1.018 101 V CA -0.807 61.501 62.300 0.013 0.000 0.841 101 V CB 0.831 32.689 31.823 0.059 0.000 0.991 101 V HN 0.660 nan 8.190 nan 0.000 0.437 102 I N 0.986 121.613 120.570 0.096 0.000 2.783 102 I HA 0.736 4.875 4.170 -0.052 0.000 0.312 102 I C -0.593 175.718 176.117 0.322 0.000 0.988 102 I CA -0.338 61.026 61.300 0.107 0.000 1.182 102 I CB 1.475 39.518 38.000 0.071 0.000 1.368 102 I HN 0.313 nan 8.210 nan 0.000 0.511 103 D N 3.411 124.020 120.400 0.349 0.000 2.308 103 D HA 0.272 4.880 4.640 -0.052 0.000 0.242 103 D C -0.605 175.913 176.300 0.364 0.000 1.059 103 D CA -0.195 54.074 54.000 0.448 0.000 0.830 103 D CB 1.583 42.563 40.800 0.300 0.000 1.161 103 D HN 0.595 nan 8.370 nan 0.000 0.494 104 Q N 0.553 120.615 119.800 0.438 0.000 2.469 104 Q HA 0.067 4.376 4.340 -0.052 0.000 0.279 104 Q C 0.123 176.246 176.000 0.204 0.000 1.097 104 Q CA 0.316 56.254 55.803 0.225 0.000 0.951 104 Q CB 0.506 29.376 28.738 0.220 0.000 1.297 104 Q HN 0.373 nan 8.270 nan 0.000 0.465 105 S N 0.625 116.413 115.700 0.146 0.000 2.573 105 S HA 0.124 4.562 4.470 -0.052 0.000 0.297 105 S C 0.933 175.588 174.600 0.090 0.000 1.280 105 S CA 0.625 58.890 58.200 0.109 0.000 1.061 105 S CB 0.152 63.396 63.200 0.073 0.000 0.812 105 S HN 0.930 nan 8.310 nan 0.000 0.500 106 G N 1.784 110.595 108.800 0.018 0.000 2.198 106 G HA2 -0.263 3.666 3.960 -0.052 0.000 0.260 106 G HA3 -0.263 3.666 3.960 -0.052 0.000 0.260 106 G C -0.095 174.736 174.900 -0.115 0.000 1.025 106 G CA 0.606 45.648 45.100 -0.097 0.000 0.769 106 G HN 0.740 nan 8.290 nan 0.000 0.507 107 R N -1.130 119.360 120.500 -0.018 0.000 2.698 107 R HA 0.660 4.969 4.340 -0.052 0.000 0.275 107 R C 1.245 177.542 176.300 -0.005 0.000 1.001 107 R CA 1.169 57.276 56.100 0.012 0.000 0.896 107 R CB 1.023 31.427 30.300 0.173 0.000 1.218 107 R HN 1.633 nan 8.270 nan 0.000 0.462 108 G N 2.622 111.389 108.800 -0.056 0.000 2.622 108 G HA2 -0.389 3.540 3.960 -0.052 0.000 0.307 108 G HA3 -0.389 3.540 3.960 -0.052 0.000 0.307 108 G C 0.318 175.161 174.900 -0.095 0.000 1.226 108 G CA 0.538 45.594 45.100 -0.074 0.000 0.997 108 G HN 0.630 nan 8.290 nan 0.000 0.551 109 R N 0.774 121.191 120.500 -0.137 0.000 2.313 109 R HA 0.268 4.576 4.340 -0.052 0.000 0.199 109 R C 0.531 176.878 176.300 0.079 0.000 0.958 109 R CA 0.656 56.657 56.100 -0.164 0.000 1.047 109 R CB 0.042 29.976 30.300 -0.610 0.000 0.955 109 R HN 0.239 nan 8.270 nan 0.000 0.481 110 S N 1.292 117.061 115.700 0.116 0.000 2.422 110 S HA 0.386 4.825 4.470 -0.052 0.000 0.298 110 S C -0.030 174.581 174.600 0.018 0.000 1.118 110 S CA -0.758 57.562 58.200 0.200 0.000 1.083 110 S CB 1.538 64.861 63.200 0.204 0.000 0.971 110 S HN 0.311 nan 8.310 nan 0.000 0.478 111 A N 3.698 126.504 122.820 -0.024 0.000 2.540 111 A HA 0.426 4.715 4.320 -0.052 0.000 0.239 111 A C 1.034 178.502 177.584 -0.194 0.000 1.061 111 A CA -0.260 51.699 52.037 -0.131 0.000 0.758 111 A CB -0.219 18.704 19.000 -0.129 0.000 0.991 111 A HN 0.775 nan 8.150 nan 0.000 0.502 112 T N -0.295 114.048 114.554 -0.352 0.000 2.849 112 T HA 0.518 4.837 4.350 -0.052 0.000 0.276 112 T C -0.454 174.082 174.700 -0.273 0.000 0.971 112 T CA -0.486 61.320 62.100 -0.490 0.000 0.949 112 T CB 1.075 69.194 68.868 -1.248 0.000 1.093 112 T HN 0.557 nan 8.240 nan 0.000 0.545 113 D N 0.028 120.334 120.400 -0.156 0.000 2.344 113 D HA 0.338 4.946 4.640 -0.052 0.000 0.239 113 D C 0.546 176.890 176.300 0.074 0.000 1.064 113 D CA -1.102 52.883 54.000 -0.024 0.000 0.829 113 D CB 0.944 41.762 40.800 0.031 0.000 1.129 113 D HN 0.494 nan 8.370 nan 0.000 0.506 114 I N 0.852 121.451 120.570 0.049 0.000 3.875 114 I HA 0.213 4.352 4.170 -0.052 0.000 0.329 114 I C 1.441 177.603 176.117 0.075 0.000 1.295 114 I CA -0.012 61.353 61.300 0.109 0.000 1.129 114 I CB -0.379 37.662 38.000 0.068 0.000 1.008 114 I HN 0.071 nan 8.210 nan 0.000 0.413 115 S N 1.788 117.519 115.700 0.052 0.000 2.368 115 S HA -0.094 4.345 4.470 -0.052 0.000 0.225 115 S C 2.242 176.862 174.600 0.033 0.000 1.030 115 S CA 1.521 59.737 58.200 0.027 0.000 0.999 115 S CB -0.391 62.820 63.200 0.018 0.000 0.844 115 S HN 0.722 nan 8.310 nan 0.000 0.459 116 A N 1.216 124.068 122.820 0.054 0.000 1.929 116 A HA 0.037 4.326 4.320 -0.052 0.000 0.216 116 A C 2.042 179.642 177.584 0.027 0.000 1.176 116 A CA 0.922 52.981 52.037 0.038 0.000 0.628 116 A CB -0.620 18.406 19.000 0.044 0.000 0.816 116 A HN 0.470 nan 8.150 nan 0.000 0.444 117 I N 0.158 120.753 120.570 0.043 0.000 2.163 117 I HA -0.316 3.823 4.170 -0.052 0.000 0.243 117 I C 2.239 178.366 176.117 0.017 0.000 1.085 117 I CA 1.733 63.048 61.300 0.026 0.000 1.347 117 I CB -0.513 37.517 38.000 0.051 0.000 1.044 117 I HN 0.436 nan 8.210 nan 0.000 0.408 118 N N 0.459 119.171 118.700 0.020 0.000 2.244 118 N HA -0.110 4.599 4.740 -0.052 0.000 0.183 118 N C 1.956 177.465 175.510 -0.002 0.000 1.016 118 N CA 0.905 53.959 53.050 0.007 0.000 0.866 118 N CB -0.107 38.382 38.487 0.002 0.000 0.980 118 N HN 0.333 nan 8.380 nan 0.000 0.430 119 A N 0.865 123.685 122.820 -0.001 0.000 1.902 119 A HA -0.091 4.197 4.320 -0.052 0.000 0.217 119 A C 2.383 179.964 177.584 -0.004 0.000 1.181 119 A CA 1.115 53.148 52.037 -0.006 0.000 0.623 119 A CB -0.679 18.319 19.000 -0.003 0.000 0.818 119 A HN 0.082 nan 8.150 nan 0.000 0.443 120 V N 0.071 119.983 119.914 -0.003 0.000 2.343 120 V HA -0.259 3.830 4.120 -0.052 0.000 0.247 120 V C 2.499 178.590 176.094 -0.005 0.000 1.051 120 V CA 2.334 64.630 62.300 -0.006 0.000 1.036 120 V CB -0.660 31.157 31.823 -0.010 0.000 0.654 120 V HN 0.644 nan 8.190 nan 0.000 0.451 121 K N -0.187 120.211 120.400 -0.004 0.000 2.103 121 K HA -0.137 4.152 4.320 -0.052 0.000 0.207 121 K C 1.885 178.484 176.600 -0.002 0.000 1.048 121 K CA 1.479 57.764 56.287 -0.003 0.000 0.930 121 K CB -0.177 32.324 32.500 0.001 0.000 0.716 121 K HN 0.393 nan 8.250 nan 0.000 0.444 122 L N -0.631 120.591 121.223 -0.003 0.000 2.599 122 L HA 0.088 4.397 4.340 -0.052 0.000 0.230 122 L C 1.143 178.011 176.870 -0.002 0.000 1.141 122 L CA 0.517 55.355 54.840 -0.003 0.000 0.877 122 L CB 0.203 42.257 42.059 -0.008 0.000 1.009 122 L HN 0.567 nan 8.230 nan 0.000 0.447 123 G N -0.013 108.786 108.800 -0.003 0.000 2.159 123 G HA2 -0.318 3.610 3.960 -0.052 0.000 0.256 123 G HA3 -0.318 3.610 3.960 -0.052 0.000 0.256 123 G C 1.026 175.925 174.900 -0.001 0.000 0.977 123 G CA 0.525 45.624 45.100 -0.002 0.000 0.652 123 G HN 0.378 nan 8.290 nan 0.000 0.531 124 K N -0.005 120.394 120.400 -0.002 0.000 2.243 124 K HA 0.481 4.770 4.320 -0.052 0.000 0.201 124 K C 1.240 177.840 176.600 0.000 0.000 1.051 124 K CA 1.085 57.372 56.287 -0.000 0.000 0.970 124 K CB 0.267 32.765 32.500 -0.003 0.000 0.755 124 K HN 0.704 nan 8.250 nan 0.000 0.465 125 A N 1.920 124.739 122.820 -0.001 0.000 2.454 125 A HA 0.500 4.789 4.320 -0.052 0.000 0.302 125 A C -2.686 174.895 177.584 -0.004 0.000 1.079 125 A CA -1.750 50.286 52.037 -0.001 0.000 0.731 125 A CB 0.987 19.987 19.000 -0.000 0.000 1.299 125 A HN -0.148 nan 8.150 nan 0.000 0.413 126 P HA 0.286 nan 4.420 nan 0.000 0.274 126 P C 0.803 178.096 177.300 -0.011 0.000 1.237 126 P CA 0.321 63.416 63.100 -0.007 0.000 0.793 126 P CB 1.006 32.702 31.700 -0.007 0.000 0.977 127 A N 1.809 124.621 122.820 -0.014 0.000 2.024 127 A HA -0.172 4.117 4.320 -0.052 0.000 0.220 127 A C 2.138 179.708 177.584 -0.024 0.000 1.164 127 A CA 2.075 54.100 52.037 -0.020 0.000 0.643 127 A CB -1.672 17.314 19.000 -0.022 0.000 0.806 127 A HN 0.667 nan 8.150 nan 0.000 0.451 128 S N -0.667 115.021 115.700 -0.020 0.000 2.469 128 S HA -0.079 4.360 4.470 -0.052 0.000 0.238 128 S C 1.721 176.310 174.600 -0.019 0.000 0.998 128 S CA 1.365 59.553 58.200 -0.020 0.000 0.957 128 S CB -0.528 62.663 63.200 -0.015 0.000 0.764 128 S HN 0.405 nan 8.310 nan 0.000 0.514 129 S N 1.239 116.930 115.700 -0.015 0.000 2.481 129 S HA 0.252 4.690 4.470 -0.052 0.000 0.231 129 S C 0.692 175.281 174.600 -0.018 0.000 0.996 129 S CA 0.067 58.261 58.200 -0.010 0.000 0.942 129 S CB -0.542 62.656 63.200 -0.003 0.000 0.768 129 S HN 0.500 nan 8.310 nan 0.000 0.520 130 L N 3.297 124.500 121.223 -0.034 0.000 2.514 130 L HA 0.117 4.426 4.340 -0.052 0.000 0.280 130 L C -1.860 174.959 176.870 -0.085 0.000 1.223 130 L CA -1.442 53.362 54.840 -0.060 0.000 0.864 130 L CB -0.222 41.793 42.059 -0.074 0.000 1.118 130 L HN 0.065 nan 8.230 nan 0.000 0.494 131 P HA -0.033 nan 4.420 nan 0.000 0.269 131 P C -0.892 176.282 177.300 -0.210 0.000 1.209 131 P CA -0.314 62.682 63.100 -0.174 0.000 0.776 131 P CB 0.586 32.083 31.700 -0.338 0.000 0.876 132 D N 2.623 122.946 120.400 -0.128 0.000 2.339 132 D HA 0.213 4.821 4.640 -0.052 0.000 0.256 132 D C -0.520 175.698 176.300 -0.138 0.000 1.214 132 D CA 0.247 54.195 54.000 -0.088 0.000 0.877 132 D CB -0.031 40.766 40.800 -0.006 0.000 1.111 132 D HN 0.238 nan 8.370 nan 0.000 0.478 133 L N 3.932 125.051 121.223 -0.172 0.000 2.354 133 L HA 0.625 4.934 4.340 -0.052 0.000 0.264 133 L C -0.433 176.430 176.870 -0.011 0.000 1.008 133 L CA -1.218 53.460 54.840 -0.270 0.000 0.819 133 L CB 1.660 43.428 42.059 -0.485 0.000 1.339 133 L HN 0.323 nan 8.230 nan 0.000 0.420 134 F N 0.047 119.922 119.950 -0.124 0.000 2.645 134 F HA 0.941 5.449 4.527 -0.031 0.000 0.310 134 F C -1.025 174.746 175.800 -0.049 0.000 1.102 134 F CA -1.034 56.915 58.000 -0.084 0.000 0.952 134 F CB 1.692 40.651 39.000 -0.068 0.000 1.326 134 F HN 0.446 nan 8.300 nan 0.000 0.456 135 A N 1.238 124.128 122.820 0.118 0.000 2.449 135 A HA 0.889 5.178 4.320 -0.052 0.000 0.302 135 A C -1.198 176.451 177.584 0.109 0.000 1.048 135 A CA -0.579 51.487 52.037 0.048 0.000 0.708 135 A CB 1.208 20.196 19.000 -0.020 0.000 1.274 135 A HN 1.716 nan 8.150 nan 0.000 0.410 136 A N 1.544 124.419 122.820 0.092 0.000 2.269 136 A HA 0.627 4.916 4.320 -0.052 0.000 0.302 136 A C 0.803 178.312 177.584 -0.124 0.000 1.266 136 A CA 0.252 52.285 52.037 -0.008 0.000 0.894 136 A CB -0.163 18.827 19.000 -0.016 0.000 1.147 136 A HN 1.763 nan 8.150 nan 0.000 0.537 137 G N 0.673 109.344 108.800 -0.214 0.000 2.667 137 G HA2 0.300 4.229 3.960 -0.052 0.000 0.250 137 G HA3 0.300 4.229 3.960 -0.052 0.000 0.250 137 G C 0.579 175.178 174.900 -0.501 0.000 1.212 137 G CA -0.127 44.748 45.100 -0.376 0.000 0.874 137 G HN 0.918 nan 8.290 nan 0.000 0.561 138 H N -0.089 118.471 119.070 -0.851 0.000 2.319 138 H HA -0.118 4.406 4.556 -0.053 0.000 0.299 138 H C 2.467 177.207 175.328 -0.980 0.000 1.092 138 H CA 1.656 56.828 56.048 -1.461 0.000 1.302 138 H CB 0.381 29.155 29.762 -1.646 0.000 1.373 138 H HN 0.571 nan 8.280 nan 0.000 0.497 139 E N 1.078 120.827 120.200 -0.752 0.000 2.051 139 E HA -0.141 4.178 4.350 -0.052 0.000 0.192 139 E C 2.416 178.897 176.600 -0.199 0.000 0.991 139 E CA 0.987 57.071 56.400 -0.528 0.000 0.799 139 E CB -0.194 29.239 29.700 -0.445 0.000 0.748 139 E HN 0.474 nan 8.360 nan 0.000 0.449 140 A N 1.162 123.834 122.820 -0.246 0.000 1.902 140 A HA -0.055 4.234 4.320 -0.052 0.000 0.217 140 A C 2.393 179.833 177.584 -0.239 0.000 1.181 140 A CA 1.815 53.739 52.037 -0.187 0.000 0.623 140 A CB -0.909 17.972 19.000 -0.198 0.000 0.818 140 A HN 0.286 nan 8.150 nan 0.000 0.443 141 A N -1.440 121.170 122.820 -0.349 0.000 1.933 141 A HA -0.181 4.108 4.320 -0.052 0.000 0.218 141 A C 2.072 179.333 177.584 -0.539 0.000 1.175 141 A CA 1.283 52.934 52.037 -0.643 0.000 0.628 141 A CB -0.892 17.811 19.000 -0.494 0.000 0.814 141 A HN 0.829 nan 8.150 nan 0.000 0.444 142 W N 0.688 121.845 121.300 -0.239 0.000 2.321 142 W HA -0.254 4.371 4.660 -0.059 0.000 0.306 142 W C 2.306 178.711 176.519 -0.190 0.000 1.217 142 W CA 2.365 59.682 57.345 -0.048 0.000 1.257 142 W CB -0.282 29.362 29.460 0.307 0.000 1.145 142 W HN 0.433 nan 8.180 nan 0.000 0.509 143 A N 0.210 123.111 122.820 0.136 0.000 1.898 143 A HA -0.119 4.170 4.320 -0.052 0.000 0.214 143 A C 2.004 179.535 177.584 -0.089 0.000 1.183 143 A CA 1.519 53.650 52.037 0.157 0.000 0.622 143 A CB -1.030 18.126 19.000 0.259 0.000 0.824 143 A HN 0.266 nan 8.150 nan 0.000 0.444 144 I N -1.179 119.274 120.570 -0.195 0.000 2.264 144 I HA -0.233 3.905 4.170 -0.052 0.000 0.248 144 I C 1.633 177.718 176.117 -0.053 0.000 1.111 144 I CA 1.156 62.371 61.300 -0.142 0.000 1.382 144 I CB -0.275 37.543 38.000 -0.303 0.000 1.060 144 I HN 0.258 nan 8.210 nan 0.000 0.418 145 F N 0.932 120.624 119.950 -0.429 0.000 2.789 145 F HA 0.158 4.657 4.527 -0.047 0.000 0.300 145 F C 1.040 176.434 175.800 -0.678 0.000 1.132 145 F CA -0.173 57.447 58.000 -0.634 0.000 1.404 145 F CB -0.754 37.517 39.000 -1.215 0.000 1.114 145 F HN 0.034 nan 8.300 nan 0.000 0.584 146 R N -1.152 119.028 120.500 -0.534 0.000 3.423 146 R HA -0.222 4.087 4.340 -0.052 0.000 0.271 146 R C 0.325 176.606 176.300 -0.032 0.000 1.093 146 R CA 0.145 55.930 56.100 -0.525 0.000 0.730 146 R CB -2.564 27.394 30.300 -0.570 0.000 1.190 146 R HN 0.124 nan 8.270 nan 0.000 0.437 147 F N -0.190 119.518 119.950 -0.402 0.000 2.456 147 F HA 0.202 4.702 4.527 -0.045 0.000 0.298 147 F C 1.888 177.315 175.800 -0.620 0.000 1.104 147 F CA 1.265 58.887 58.000 -0.631 0.000 1.435 147 F CB 0.150 38.247 39.000 -1.505 0.000 1.078 147 F HN 0.409 nan 8.300 nan 0.000 0.546 148 G N -1.270 107.227 108.800 -0.505 0.000 2.342 148 G HA2 0.282 4.210 3.960 -0.052 0.000 0.297 148 G HA3 0.282 4.210 3.960 -0.052 0.000 0.297 148 G C -2.415 172.279 174.900 -0.342 0.000 1.313 148 G CA -0.495 43.982 45.100 -1.039 0.000 0.830 148 G HN -0.311 nan 8.290 nan 0.000 0.506 149 P HA 0.060 nan 4.420 nan 0.000 0.221 149 P C 0.345 177.723 177.300 0.129 0.000 1.150 149 P CA 0.841 63.943 63.100 0.004 0.000 0.800 149 P CB 0.177 31.884 31.700 0.010 0.000 0.787 150 R N -2.962 117.641 120.500 0.171 0.000 2.664 150 R HA 0.260 4.569 4.340 -0.052 0.000 0.260 150 R C -1.335 174.945 176.300 -0.034 0.000 1.062 150 R CA -0.975 55.210 56.100 0.142 0.000 0.902 150 R CB -0.072 30.258 30.300 0.050 0.000 1.258 150 R HN -0.207 nan 8.270 nan 0.000 0.465 151 Y N 3.947 124.037 120.300 -0.349 0.000 2.597 151 Y HA 0.182 4.701 4.550 -0.052 0.000 0.336 151 Y C -1.727 173.835 175.900 -0.564 0.000 1.216 151 Y CA -0.941 56.595 58.100 -0.940 0.000 1.463 151 Y CB 0.901 39.038 38.460 -0.539 0.000 1.303 151 Y HN 0.524 nan 8.280 nan 0.000 0.576 152 P HA 0.181 nan 4.420 nan 0.000 0.253 152 P C -1.445 175.340 177.300 -0.858 0.000 1.863 152 P CA -0.161 61.820 63.100 -1.865 0.000 1.145 152 P CB 0.195 30.880 31.700 -1.692 0.000 1.666 153 D N 1.132 121.297 120.400 -0.392 0.000 2.280 153 D HA 0.414 5.022 4.640 -0.052 0.000 0.243 153 D C 0.260 176.777 176.300 0.361 0.000 1.129 153 D CA -0.057 53.951 54.000 0.014 0.000 0.848 153 D CB 1.855 42.639 40.800 -0.027 0.000 1.107 153 D HN 0.146 nan 8.370 nan 0.000 0.471 154 A N 2.450 125.473 122.820 0.339 0.000 2.295 154 A HA 0.534 4.823 4.320 -0.052 0.000 0.318 154 A C -0.321 177.301 177.584 0.064 0.000 1.134 154 A CA -0.588 51.593 52.037 0.240 0.000 0.827 154 A CB 0.358 19.496 19.000 0.230 0.000 1.136 154 A HN 0.358 nan 8.150 nan 0.000 0.493 155 F N 0.782 120.793 119.950 0.103 0.000 2.563 155 F HA 0.354 4.848 4.527 -0.056 0.000 0.363 155 F C 2.019 177.863 175.800 0.074 0.000 1.123 155 F CA 0.871 58.889 58.000 0.030 0.000 1.307 155 F CB 0.470 39.357 39.000 -0.187 0.000 1.115 155 F HN 0.820 nan 8.300 nan 0.000 0.592 156 K N 1.379 121.955 120.400 0.294 0.000 2.147 156 K HA -0.169 4.120 4.320 -0.052 0.000 0.205 156 K C 1.051 177.755 176.600 0.175 0.000 1.049 156 K CA 1.915 58.315 56.287 0.188 0.000 0.936 156 K CB -1.008 31.583 32.500 0.152 0.000 0.722 156 K HN 0.765 nan 8.250 nan 0.000 0.446 157 D N -1.167 119.368 120.400 0.225 0.000 2.342 157 D HA 0.052 4.661 4.640 -0.052 0.000 0.221 157 D C 0.447 176.874 176.300 0.211 0.000 1.101 157 D CA 0.167 54.280 54.000 0.189 0.000 0.837 157 D CB -0.602 40.301 40.800 0.172 0.000 0.938 157 D HN 0.171 nan 8.370 nan 0.000 0.508 158 T N 0.414 115.108 114.554 0.234 0.000 2.934 158 T HA -0.066 4.253 4.350 -0.052 0.000 0.306 158 T C 1.029 175.795 174.700 0.109 0.000 1.042 158 T CA 0.096 62.321 62.100 0.208 0.000 1.145 158 T CB 0.746 69.720 68.868 0.176 0.000 0.982 158 T HN -0.006 nan 8.240 nan 0.000 0.544 159 Q N 2.978 122.840 119.800 0.103 0.000 2.432 159 Q HA 0.086 4.395 4.340 -0.052 0.000 0.205 159 Q C 0.342 176.308 176.000 -0.056 0.000 0.945 159 Q CA 0.140 55.957 55.803 0.023 0.000 0.924 159 Q CB 0.057 28.813 28.738 0.031 0.000 1.016 159 Q HN 0.751 nan 8.270 nan 0.000 0.503 160 F N 4.065 123.904 119.950 -0.185 0.000 2.471 160 F HA 0.122 4.621 4.527 -0.047 0.000 0.353 160 F C -1.766 173.812 175.800 -0.370 0.000 1.113 160 F CA -2.364 55.419 58.000 -0.362 0.000 1.262 160 F CB 0.908 39.475 39.000 -0.721 0.000 1.146 160 F HN -0.130 nan 8.300 nan 0.000 0.578 161 P HA -0.009 nan 4.420 nan 0.000 0.237 161 P C 0.837 177.860 177.300 -0.462 0.000 1.788 161 P CA 0.172 62.869 63.100 -0.673 0.000 1.061 161 P CB -0.067 31.218 31.700 -0.691 0.000 1.967 162 V N 1.374 121.178 119.914 -0.183 0.000 2.720 162 V HA -0.300 3.789 4.120 -0.052 0.000 0.256 162 V C 2.094 178.187 176.094 -0.002 0.000 1.082 162 V CA 1.720 63.997 62.300 -0.040 0.000 1.101 162 V CB -1.701 30.112 31.823 -0.017 0.000 0.693 162 V HN 0.262 nan 8.190 nan 0.000 0.479 163 Q N 2.568 122.333 119.800 -0.058 0.000 2.291 163 Q HA 0.107 4.415 4.340 -0.052 0.000 0.206 163 Q C 1.791 177.750 176.000 -0.069 0.000 0.976 163 Q CA 1.864 57.640 55.803 -0.045 0.000 0.875 163 Q CB -0.775 27.927 28.738 -0.060 0.000 0.927 163 Q HN 0.681 nan 8.270 nan 0.000 0.450 164 A N 1.272 124.020 122.820 -0.120 0.000 2.577 164 A HA 0.063 4.352 4.320 -0.052 0.000 0.280 164 A C 1.664 179.150 177.584 -0.164 0.000 1.331 164 A CA -0.142 51.811 52.037 -0.141 0.000 0.935 164 A CB -0.364 18.520 19.000 -0.192 0.000 1.082 164 A HN 0.488 nan 8.150 nan 0.000 0.525 165 Q N -0.459 119.244 119.800 -0.162 0.000 2.135 165 Q HA -0.167 4.142 4.340 -0.052 0.000 0.204 165 Q C 1.859 177.364 176.000 -0.825 0.000 0.981 165 Q CA 1.684 57.217 55.803 -0.451 0.000 0.856 165 Q CB -0.597 28.089 28.738 -0.086 0.000 0.902 165 Q HN 0.482 nan 8.270 nan 0.000 0.425 166 A N 1.271 123.880 122.820 -0.351 0.000 1.933 166 A HA -0.219 4.070 4.320 -0.052 0.000 0.218 166 A C 1.826 179.321 177.584 -0.147 0.000 1.175 166 A CA 1.645 53.573 52.037 -0.182 0.000 0.628 166 A CB -0.367 18.642 19.000 0.014 0.000 0.814 166 A HN 0.446 nan 8.150 nan 0.000 0.444 167 E N -0.537 119.574 120.200 -0.148 0.000 2.072 167 E HA -0.125 4.193 4.350 -0.052 0.000 0.191 167 E C 1.867 178.415 176.600 -0.087 0.000 0.985 167 E CA 1.002 57.350 56.400 -0.085 0.000 0.801 167 E CB -0.372 29.277 29.700 -0.084 0.000 0.750 167 E HN 0.511 nan 8.360 nan 0.000 0.452 168 L N -0.164 120.947 121.223 -0.187 0.000 2.042 168 L HA -0.149 4.160 4.340 -0.052 0.000 0.210 168 L C 1.737 178.656 176.870 0.081 0.000 1.076 168 L CA 1.825 56.603 54.840 -0.102 0.000 0.749 168 L CB -0.616 41.320 42.059 -0.205 0.000 0.893 168 L HN 0.284 nan 8.230 nan 0.000 0.432 169 W N -0.505 120.842 121.300 0.079 0.000 2.374 169 W HA -0.198 4.432 4.660 -0.050 0.000 0.288 169 W C 2.504 179.072 176.519 0.082 0.000 1.218 169 W CA 0.485 57.861 57.345 0.052 0.000 1.245 169 W CB -0.377 28.972 29.460 -0.184 0.000 1.126 169 W HN 0.245 nan 8.180 nan 0.000 0.545 170 Q N 0.670 120.616 119.800 0.244 0.000 2.170 170 Q HA -0.260 4.049 4.340 -0.052 0.000 0.203 170 Q C 2.210 178.283 176.000 0.121 0.000 0.976 170 Q CA 1.763 57.661 55.803 0.158 0.000 0.858 170 Q CB -0.346 28.444 28.738 0.087 0.000 0.907 170 Q HN 0.550 nan 8.270 nan 0.000 0.433 171 Q N -0.653 119.214 119.800 0.111 0.000 2.403 171 Q HA 0.088 4.396 4.340 -0.052 0.000 0.203 171 Q C 0.254 176.306 176.000 0.086 0.000 0.932 171 Q CA -0.006 55.836 55.803 0.065 0.000 0.945 171 Q CB 0.178 28.924 28.738 0.014 0.000 1.045 171 Q HN 0.234 nan 8.270 nan 0.000 0.511 172 M N 2.185 121.886 119.600 0.167 0.000 2.249 172 M HA 0.385 4.833 4.480 -0.052 0.000 0.351 172 M C -0.479 175.887 176.300 0.110 0.000 1.180 172 M CA -0.869 54.534 55.300 0.172 0.000 1.127 172 M CB 1.729 34.498 32.600 0.281 0.000 1.546 172 M HN 0.098 nan 8.290 nan 0.000 0.461 173 V N 1.073 121.028 119.914 0.068 0.000 3.130 173 V HA 0.729 4.818 4.120 -0.052 0.000 0.310 173 V C -2.929 173.173 176.094 0.014 0.000 1.158 173 V CA -2.425 59.897 62.300 0.038 0.000 1.029 173 V CB 1.448 33.279 31.823 0.013 0.000 1.057 173 V HN 0.603 nan 8.190 nan 0.000 0.436 174 P HA 0.257 nan 4.420 nan 0.000 0.268 174 P C -1.213 176.074 177.300 -0.022 0.000 1.208 174 P CA 0.388 63.472 63.100 -0.026 0.000 0.777 174 P CB 0.289 32.025 31.700 0.060 0.000 0.875 175 D N 1.353 121.575 120.400 -0.297 0.000 2.492 175 D HA 0.175 4.784 4.640 -0.052 0.000 0.248 175 D C -0.590 175.552 176.300 -0.264 0.000 1.101 175 D CA -0.391 53.386 54.000 -0.371 0.000 0.840 175 D CB 0.620 40.837 40.800 -0.971 0.000 1.209 175 D HN 0.247 nan 8.370 nan 0.000 0.524 176 W N 3.690 124.875 121.300 -0.191 0.000 3.330 176 W HA 0.170 4.800 4.660 -0.049 0.000 0.348 176 W C 1.799 178.325 176.519 0.012 0.000 1.205 176 W CA -0.418 56.884 57.345 -0.072 0.000 1.841 176 W CB -0.389 29.054 29.460 -0.029 0.000 1.084 176 W HN 0.435 nan 8.180 nan 0.000 0.665 177 L N 1.055 122.413 121.223 0.224 0.000 2.010 177 L HA -0.176 4.133 4.340 -0.052 0.000 0.219 177 L C 2.358 179.358 176.870 0.217 0.000 1.077 177 L CA 2.651 57.642 54.840 0.251 0.000 0.773 177 L CB -1.051 41.199 42.059 0.318 0.000 0.892 177 L HN 0.116 nan 8.230 nan 0.000 0.436 178 G N -2.231 106.699 108.800 0.217 0.000 2.509 178 G HA2 -0.211 3.718 3.960 -0.052 0.000 0.218 178 G HA3 -0.211 3.718 3.960 -0.052 0.000 0.218 178 G C 1.471 176.431 174.900 0.100 0.000 1.124 178 G CA 0.821 46.012 45.100 0.151 0.000 0.776 178 G HN 0.594 nan 8.290 nan 0.000 0.547 179 S N -1.168 114.598 115.700 0.110 0.000 2.575 179 S HA 0.419 4.858 4.470 -0.052 0.000 0.215 179 S C 0.822 175.498 174.600 0.127 0.000 0.966 179 S CA -0.333 57.926 58.200 0.099 0.000 0.911 179 S CB 0.019 63.276 63.200 0.095 0.000 0.780 179 S HN 0.203 nan 8.310 nan 0.000 0.514 180 M N 2.227 121.906 119.600 0.132 0.000 2.654 180 M HA 0.535 4.984 4.480 -0.052 0.000 0.310 180 M C -2.350 173.996 176.300 0.076 0.000 1.211 180 M CA -2.480 52.883 55.300 0.106 0.000 0.947 180 M CB 1.696 34.364 32.600 0.113 0.000 1.647 180 M HN -0.012 nan 8.290 nan 0.000 0.481 181 P HA 0.198 nan 4.420 nan 0.000 0.274 181 P C -1.140 176.179 177.300 0.032 0.000 1.260 181 P CA -0.238 62.884 63.100 0.038 0.000 0.793 181 P CB 0.368 32.084 31.700 0.025 0.000 1.048 182 T N 0.869 115.439 114.554 0.026 0.000 2.841 182 T HA 0.449 4.768 4.350 -0.052 0.000 0.285 182 T C -2.272 172.434 174.700 0.011 0.000 0.991 182 T CA -0.882 61.232 62.100 0.023 0.000 0.966 182 T CB 0.409 69.302 68.868 0.042 0.000 0.962 182 T HN 0.313 nan 8.240 nan 0.000 0.438 183 P HA 0.144 nan 4.420 nan 0.000 0.269 183 P C 0.291 177.540 177.300 -0.085 0.000 1.209 183 P CA -0.568 62.508 63.100 -0.041 0.000 0.776 183 P CB 0.460 32.129 31.700 -0.051 0.000 0.876 184 N N 2.859 121.458 118.700 -0.169 0.000 2.374 184 N HA -0.043 4.665 4.740 -0.052 0.000 0.241 184 N C -1.548 173.846 175.510 -0.193 0.000 1.262 184 N CA -0.978 51.964 53.050 -0.180 0.000 0.880 184 N CB 0.508 38.809 38.487 -0.311 0.000 1.105 184 N HN 0.147 nan 8.380 nan 0.000 0.438 185 P HA -0.072 nan 4.420 nan 0.000 0.221 185 P C 0.953 178.205 177.300 -0.079 0.000 1.145 185 P CA 1.284 64.350 63.100 -0.057 0.000 0.795 185 P CB 0.124 31.823 31.700 -0.003 0.000 0.775 186 T N -1.000 113.473 114.554 -0.136 0.000 2.759 186 T HA -0.126 4.193 4.350 -0.052 0.000 0.269 186 T C 1.792 176.404 174.700 -0.147 0.000 1.042 186 T CA 1.193 63.226 62.100 -0.112 0.000 1.140 186 T CB -0.974 67.846 68.868 -0.079 0.000 0.864 186 T HN -0.063 nan 8.240 nan 0.000 0.455 187 V N 1.698 121.446 119.914 -0.276 0.000 2.255 187 V HA -0.215 3.874 4.120 -0.052 0.000 0.247 187 V C 2.897 178.950 176.094 -0.069 0.000 1.051 187 V CA 1.885 64.081 62.300 -0.174 0.000 1.018 187 V CB -1.222 30.481 31.823 -0.201 0.000 0.641 187 V HN 0.551 nan 8.190 nan 0.000 0.445 188 A N 0.127 122.913 122.820 -0.056 0.000 1.933 188 A HA -0.211 4.077 4.320 -0.052 0.000 0.218 188 A C 2.028 179.612 177.584 -0.001 0.000 1.175 188 A CA 1.896 53.922 52.037 -0.018 0.000 0.628 188 A CB -0.641 18.352 19.000 -0.010 0.000 0.814 188 A HN 0.607 nan 8.150 nan 0.000 0.444 189 N N 0.133 118.835 118.700 0.003 0.000 2.244 189 N HA -0.061 4.647 4.740 -0.052 0.000 0.183 189 N C 1.590 177.117 175.510 0.028 0.000 1.016 189 N CA 1.111 54.180 53.050 0.031 0.000 0.866 189 N CB -0.436 38.080 38.487 0.048 0.000 0.980 189 N HN 0.519 nan 8.380 nan 0.000 0.430 190 L N 0.102 121.333 121.223 0.013 0.000 2.093 190 L HA -0.091 4.218 4.340 -0.052 0.000 0.208 190 L C 2.488 179.359 176.870 0.001 0.000 1.085 190 L CA 0.769 55.616 54.840 0.011 0.000 0.755 190 L CB -0.425 41.644 42.059 0.017 0.000 0.904 190 L HN 0.137 nan 8.230 nan 0.000 0.435 191 S N 0.135 115.836 115.700 0.001 0.000 2.356 191 S HA -0.211 4.228 4.470 -0.052 0.000 0.223 191 S C 2.027 176.628 174.600 0.001 0.000 1.032 191 S CA 1.428 59.628 58.200 -0.000 0.000 1.005 191 S CB -0.011 63.191 63.200 0.002 0.000 0.867 191 S HN 0.321 nan 8.310 nan 0.000 0.449 192 K N 0.299 120.706 120.400 0.013 0.000 2.063 192 K HA -0.102 4.187 4.320 -0.052 0.000 0.208 192 K C 2.096 178.706 176.600 0.015 0.000 1.048 192 K CA 1.494 57.793 56.287 0.019 0.000 0.928 192 K CB -0.424 32.099 32.500 0.038 0.000 0.713 192 K HN 0.323 nan 8.250 nan 0.000 0.442 193 L N 1.049 122.286 121.223 0.024 0.000 2.046 193 L HA -0.119 4.190 4.340 -0.052 0.000 0.208 193 L C 2.202 179.040 176.870 -0.055 0.000 1.077 193 L CA 1.828 56.675 54.840 0.011 0.000 0.747 193 L CB -0.691 41.379 42.059 0.019 0.000 0.896 193 L HN 0.131 nan 8.230 nan 0.000 0.432 194 A N -0.328 122.463 122.820 -0.048 0.000 1.902 194 A HA -0.190 4.099 4.320 -0.052 0.000 0.217 194 A C 2.276 179.832 177.584 -0.046 0.000 1.181 194 A CA 2.157 54.160 52.037 -0.057 0.000 0.623 194 A CB -0.885 18.092 19.000 -0.038 0.000 0.818 194 A HN 0.528 nan 8.150 nan 0.000 0.443 195 I N -0.574 119.977 120.570 -0.032 0.000 2.252 195 I HA -0.245 3.893 4.170 -0.052 0.000 0.245 195 I C 2.524 178.616 176.117 -0.042 0.000 1.102 195 I CA 1.752 63.036 61.300 -0.027 0.000 1.385 195 I CB -0.231 37.759 38.000 -0.016 0.000 1.064 195 I HN 0.393 nan 8.210 nan 0.000 0.414 196 K N 1.525 121.892 120.400 -0.054 0.000 2.063 196 K HA -0.184 4.104 4.320 -0.052 0.000 0.208 196 K C 2.090 178.627 176.600 -0.107 0.000 1.048 196 K CA 1.557 57.795 56.287 -0.083 0.000 0.928 196 K CB -0.106 32.337 32.500 -0.095 0.000 0.713 196 K HN 0.298 nan 8.250 nan 0.000 0.442 197 L N 0.213 121.360 121.223 -0.127 0.000 2.291 197 L HA -0.069 4.240 4.340 -0.052 0.000 0.214 197 L C 0.402 177.229 176.870 -0.071 0.000 1.120 197 L CA 0.687 55.439 54.840 -0.146 0.000 0.799 197 L CB -0.375 41.538 42.059 -0.243 0.000 0.925 197 L HN 0.388 nan 8.230 nan 0.000 0.446 198 D N 0.622 120.997 120.400 -0.042 0.000 2.775 198 D HA -0.093 4.515 4.640 -0.052 0.000 0.235 198 D C 0.099 176.435 176.300 0.059 0.000 1.120 198 D CA 1.005 55.004 54.000 -0.002 0.000 0.708 198 D CB -1.014 39.780 40.800 -0.010 0.000 1.084 198 D HN 0.580 nan 8.370 nan 0.000 0.434 199 G N -0.593 108.242 108.800 0.058 0.000 3.305 199 G HA2 0.437 4.366 3.960 -0.052 0.000 0.649 199 G HA3 0.437 4.366 3.960 -0.052 0.000 0.649 199 G C -0.500 174.493 174.900 0.155 0.000 1.255 199 G CA -0.091 45.097 45.100 0.147 0.000 1.137 199 G HN 0.694 nan 8.290 nan 0.000 0.535 200 T N 0.353 114.928 114.554 0.034 0.000 2.900 200 T HA 0.650 4.969 4.350 -0.052 0.000 0.303 200 T C -0.186 174.495 174.700 -0.031 0.000 1.142 200 T CA -0.234 61.880 62.100 0.022 0.000 1.007 200 T CB 1.908 70.744 68.868 -0.053 0.000 1.156 200 T HN 1.178 nan 8.240 nan 0.000 0.490 201 V N 5.254 125.163 119.914 -0.009 0.000 2.461 201 V HA 0.396 4.485 4.120 -0.052 0.000 0.275 201 V C 0.143 176.215 176.094 -0.037 0.000 1.047 201 V CA -0.489 61.791 62.300 -0.033 0.000 0.955 201 V CB 0.780 32.584 31.823 -0.033 0.000 0.988 201 V HN 0.678 nan 8.190 nan 0.000 0.471 202 L N 6.395 127.588 121.223 -0.050 0.000 2.265 202 L HA 0.542 4.850 4.340 -0.052 0.000 0.288 202 L C -0.369 176.460 176.870 -0.069 0.000 1.058 202 L CA -0.150 54.653 54.840 -0.062 0.000 0.809 202 L CB 1.148 43.160 42.059 -0.078 0.000 1.179 202 L HN 0.504 nan 8.230 nan 0.000 0.429 203 L N 4.309 125.490 121.223 -0.070 0.000 2.319 203 L HA 0.526 4.835 4.340 -0.052 0.000 0.281 203 L C 0.023 176.876 176.870 -0.027 0.000 1.005 203 L CA 0.070 54.876 54.840 -0.057 0.000 0.828 203 L CB 1.465 43.483 42.059 -0.069 0.000 1.227 203 L HN 0.788 nan 8.230 nan 0.000 0.415 204 S N 2.703 118.437 115.700 0.057 0.000 2.751 204 S HA 0.602 5.040 4.470 -0.052 0.000 0.310 204 S C -1.012 173.757 174.600 0.281 0.000 1.128 204 S CA -0.673 57.612 58.200 0.141 0.000 0.931 204 S CB 1.803 65.019 63.200 0.026 0.000 1.177 204 S HN 0.793 nan 8.310 nan 0.000 0.530 205 H N -0.504 118.638 119.070 0.120 0.000 2.966 205 H HA 0.422 4.949 4.556 -0.049 0.000 0.347 205 H C 0.307 175.674 175.328 0.066 0.000 1.048 205 H CA 0.272 56.369 56.048 0.081 0.000 1.295 205 H CB 1.676 31.477 29.762 0.066 0.000 1.744 205 H HN 0.931 nan 8.280 nan 0.000 0.513 206 S N 2.218 117.911 115.700 -0.011 0.000 4.150 206 S HA -0.428 4.011 4.470 -0.052 0.000 0.551 206 S C 1.802 176.407 174.600 0.008 0.000 1.874 206 S CA 2.108 60.340 58.200 0.054 0.000 4.241 206 S CB -1.313 61.889 63.200 0.004 0.000 0.292 206 S HN 0.907 nan 8.310 nan 0.000 0.469 207 Q N 0.757 120.545 119.800 -0.020 0.000 2.152 207 Q HA -0.161 4.147 4.340 -0.052 0.000 0.206 207 Q C 1.902 177.728 176.000 -0.289 0.000 0.985 207 Q CA 2.522 58.294 55.803 -0.052 0.000 0.863 207 Q CB -0.327 28.434 28.738 0.039 0.000 0.904 207 Q HN 0.793 nan 8.270 nan 0.000 0.422 208 S N -1.610 113.826 115.700 -0.440 0.000 2.575 208 S HA 0.149 4.588 4.470 -0.052 0.000 0.215 208 S C 1.678 176.027 174.600 -0.418 0.000 0.966 208 S CA 0.146 57.750 58.200 -0.994 0.000 0.911 208 S CB 0.347 63.083 63.200 -0.773 0.000 0.780 208 S HN 0.495 nan 8.310 nan 0.000 0.514 209 G N 2.414 111.137 108.800 -0.127 0.000 2.469 209 G HA2 -0.211 3.718 3.960 -0.052 0.000 0.219 209 G HA3 -0.211 3.718 3.960 -0.052 0.000 0.219 209 G C 1.188 176.188 174.900 0.166 0.000 1.150 209 G CA 1.102 46.237 45.100 0.058 0.000 0.763 209 G HN 0.563 nan 8.290 nan 0.000 0.561 210 I N -0.612 120.057 120.570 0.165 0.000 2.761 210 I HA 0.076 4.215 4.170 -0.052 0.000 0.261 210 I C 2.160 178.499 176.117 0.370 0.000 1.198 210 I CA -0.194 61.299 61.300 0.321 0.000 1.482 210 I CB -0.229 37.897 38.000 0.210 0.000 1.100 210 I HN 0.163 nan 8.210 nan 0.000 0.445 211 Y N 1.314 121.669 120.300 0.092 0.000 2.081 211 Y HA -0.136 4.382 4.550 -0.053 0.000 0.280 211 Y C -0.181 175.705 175.900 -0.024 0.000 1.163 211 Y CA 1.074 59.197 58.100 0.038 0.000 1.135 211 Y CB -2.767 35.705 38.460 0.019 0.000 0.970 211 Y HN 0.255 nan 8.280 nan 0.000 0.498 212 P HA -0.146 nan 4.420 nan 0.000 0.218 212 P C 1.502 178.689 177.300 -0.188 0.000 1.149 212 P CA 1.567 64.564 63.100 -0.173 0.000 0.817 212 P CB -0.338 31.138 31.700 -0.372 0.000 0.785 213 F N -0.266 119.724 119.950 0.068 0.000 2.186 213 F HA -0.101 4.395 4.527 -0.053 0.000 0.299 213 F C 2.498 178.321 175.800 0.038 0.000 1.090 213 F CA 1.258 59.282 58.000 0.040 0.000 1.307 213 F CB -1.456 37.521 39.000 -0.038 0.000 1.019 213 F HN -0.061 nan 8.300 nan 0.000 0.489 214 Q N -0.146 119.782 119.800 0.214 0.000 2.119 214 Q HA -0.162 4.147 4.340 -0.052 0.000 0.201 214 Q C 2.410 178.454 176.000 0.074 0.000 0.972 214 Q CA 2.132 58.009 55.803 0.124 0.000 0.847 214 Q CB -0.580 28.220 28.738 0.102 0.000 0.903 214 Q HN 0.568 nan 8.270 nan 0.000 0.433 215 T N -0.995 113.592 114.554 0.056 0.000 2.708 215 T HA -0.132 4.186 4.350 -0.052 0.000 0.266 215 T C 2.020 176.741 174.700 0.034 0.000 1.037 215 T CA 1.217 63.333 62.100 0.026 0.000 1.146 215 T CB -0.399 68.474 68.868 0.009 0.000 0.865 215 T HN 0.262 nan 8.240 nan 0.000 0.435 216 A N 1.822 124.671 122.820 0.048 0.000 1.933 216 A HA 0.365 4.653 4.320 -0.052 0.000 0.218 216 A C 2.819 180.446 177.584 0.072 0.000 1.175 216 A CA 1.856 53.929 52.037 0.059 0.000 0.628 216 A CB -1.356 17.694 19.000 0.084 0.000 0.814 216 A HN 0.831 nan 8.150 nan 0.000 0.444 217 A N -0.676 122.196 122.820 0.087 0.000 1.930 217 A HA -0.091 4.198 4.320 -0.052 0.000 0.217 217 A C 2.234 179.849 177.584 0.051 0.000 1.175 217 A CA 1.764 53.846 52.037 0.075 0.000 0.627 217 A CB -0.487 18.562 19.000 0.082 0.000 0.815 217 A HN 0.625 nan 8.150 nan 0.000 0.443 218 M N -1.659 117.966 119.600 0.042 0.000 2.099 218 M HA -0.064 4.385 4.480 -0.052 0.000 0.262 218 M C -0.082 176.233 176.300 0.025 0.000 1.067 218 M CA 1.561 56.877 55.300 0.028 0.000 1.124 218 M CB 0.213 32.824 32.600 0.019 0.000 1.353 218 M HN 0.414 nan 8.290 nan 0.000 0.410 219 N N -0.791 117.924 118.700 0.025 0.000 2.648 219 N HA 0.218 4.927 4.740 -0.052 0.000 0.272 219 N C -2.627 172.896 175.510 0.020 0.000 1.118 219 N CA -1.174 51.888 53.050 0.020 0.000 0.973 219 N CB 1.576 40.071 38.487 0.013 0.000 1.565 219 N HN -0.059 nan 8.380 nan 0.000 0.542 220 P HA 0.008 nan 4.420 nan 0.000 0.241 220 P C 0.038 177.343 177.300 0.008 0.000 1.191 220 P CA 0.284 63.396 63.100 0.021 0.000 0.771 220 P CB 0.437 32.154 31.700 0.029 0.000 0.929 221 K N 0.928 121.332 120.400 0.006 0.000 2.451 221 K HA 0.231 4.519 4.320 -0.052 0.000 0.280 221 K C 1.104 177.701 176.600 -0.006 0.000 1.020 221 K CA 0.996 57.284 56.287 0.001 0.000 1.008 221 K CB -0.576 31.925 32.500 0.002 0.000 0.917 221 K HN 0.178 nan 8.250 nan 0.000 0.478 222 G N 3.793 112.588 108.800 -0.007 0.000 2.179 222 G HA2 -0.253 3.676 3.960 -0.052 0.000 0.260 222 G HA3 -0.253 3.676 3.960 -0.052 0.000 0.260 222 G C 0.110 174.992 174.900 -0.030 0.000 0.977 222 G CA 0.248 45.342 45.100 -0.011 0.000 0.641 222 G HN 0.621 nan 8.290 nan 0.000 0.533 223 I N 2.188 122.736 120.570 -0.036 0.000 2.287 223 I HA 0.241 4.379 4.170 -0.052 0.000 0.290 223 I C 1.580 177.646 176.117 -0.084 0.000 1.069 223 I CA -0.133 61.136 61.300 -0.050 0.000 1.237 223 I CB 1.086 39.068 38.000 -0.030 0.000 1.418 223 I HN 0.022 nan 8.210 nan 0.000 0.481 224 T N 4.326 118.791 114.554 -0.148 0.000 2.896 224 T HA 0.200 4.519 4.350 -0.052 0.000 0.263 224 T C 0.692 175.282 174.700 -0.183 0.000 1.050 224 T CA 0.620 62.553 62.100 -0.278 0.000 1.140 224 T CB 0.237 68.755 68.868 -0.582 0.000 0.877 224 T HN 0.717 nan 8.240 nan 0.000 0.457 225 A N 0.045 122.812 122.820 -0.089 0.000 2.601 225 A HA 0.716 5.005 4.320 -0.052 0.000 0.291 225 A C -1.983 175.637 177.584 0.059 0.000 1.075 225 A CA -0.831 51.231 52.037 0.042 0.000 0.671 225 A CB 0.917 19.968 19.000 0.084 0.000 1.277 225 A HN 0.245 nan 8.150 nan 0.000 0.417 226 I N 0.779 121.421 120.570 0.120 0.000 2.498 226 I HA 0.534 4.673 4.170 -0.052 0.000 0.290 226 I C -1.041 175.061 176.117 -0.024 0.000 1.032 226 I CA -0.998 60.287 61.300 -0.026 0.000 1.073 226 I CB 2.184 40.061 38.000 -0.204 0.000 1.251 226 I HN 0.339 nan 8.210 nan 0.000 0.426 227 V N 4.367 124.236 119.914 -0.075 0.000 2.444 227 V HA 0.404 4.493 4.120 -0.052 0.000 0.294 227 V C -0.252 175.816 176.094 -0.044 0.000 1.022 227 V CA -0.457 61.774 62.300 -0.115 0.000 0.850 227 V CB 1.742 33.502 31.823 -0.104 0.000 0.992 227 V HN 0.745 nan 8.190 nan 0.000 0.426 228 S N 4.134 119.838 115.700 0.007 0.000 2.596 228 S HA 0.605 5.043 4.470 -0.052 0.000 0.318 228 S C -0.714 173.915 174.600 0.050 0.000 1.097 228 S CA -0.431 57.817 58.200 0.080 0.000 1.080 228 S CB 1.263 64.595 63.200 0.221 0.000 0.991 228 S HN 0.471 nan 8.310 nan 0.000 0.471 229 V N 5.897 125.859 119.914 0.079 0.000 2.368 229 V HA 0.355 4.444 4.120 -0.052 0.000 0.266 229 V C 0.376 176.445 176.094 -0.041 0.000 1.045 229 V CA -0.339 61.969 62.300 0.013 0.000 0.899 229 V CB 0.470 32.344 31.823 0.086 0.000 1.006 229 V HN 1.059 nan 8.190 nan 0.000 0.470 230 E N 3.896 123.830 120.200 -0.442 0.000 2.197 230 E HA -0.164 4.155 4.350 -0.052 0.000 0.184 230 E C -2.260 174.347 176.600 0.012 0.000 1.439 230 E CA -0.103 55.915 56.400 -0.637 0.000 0.688 230 E CB -0.799 28.637 29.700 -0.440 0.000 1.090 230 E HN 0.563 nan 8.360 nan 0.000 0.341 231 P HA -0.046 nan 4.420 nan 0.000 0.268 231 P C 1.098 178.564 177.300 0.278 0.000 1.205 231 P CA 0.454 63.668 63.100 0.191 0.000 0.771 231 P CB 1.056 32.875 31.700 0.198 0.000 0.858 232 G N 2.637 111.532 108.800 0.159 0.000 2.422 232 G HA2 -0.105 3.824 3.960 -0.052 0.000 0.218 232 G HA3 -0.105 3.824 3.960 -0.052 0.000 0.218 232 G C 0.228 175.148 174.900 0.034 0.000 1.140 232 G CA 0.441 45.560 45.100 0.033 0.000 0.775 232 G HN 0.593 nan 8.290 nan 0.000 0.545 233 E N -1.689 118.546 120.200 0.058 0.000 2.331 233 E HA 0.462 4.780 4.350 -0.052 0.000 0.275 233 E C -1.471 175.122 176.600 -0.012 0.000 0.895 233 E CA -0.885 55.528 56.400 0.022 0.000 0.753 233 E CB 2.213 31.914 29.700 0.001 0.000 1.216 233 E HN 0.023 nan 8.360 nan 0.000 0.434 234 c N 2.157 120.689 118.600 -0.113 0.000 2.470 234 c HA 0.555 5.094 4.570 -0.052 0.000 0.341 234 c C -2.168 171.597 174.090 -0.542 0.000 1.190 234 c CA -1.604 54.465 56.329 -0.433 0.000 1.904 234 c CB 0.702 43.007 42.510 -0.341 0.000 2.354 234 c HN 0.607 nan 8.230 nan 0.000 0.509 235 P HA 0.096 nan 4.420 nan 0.000 0.268 235 P C -0.677 176.452 177.300 -0.283 0.000 1.208 235 P CA 0.171 62.915 63.100 -0.593 0.000 0.777 235 P CB 0.317 31.563 31.700 -0.756 0.000 0.875 236 K N 3.739 124.077 120.400 -0.104 0.000 2.319 236 K HA 0.044 4.333 4.320 -0.052 0.000 0.265 236 K C -1.549 175.094 176.600 0.073 0.000 1.000 236 K CA -1.012 55.273 56.287 -0.004 0.000 0.943 236 K CB -0.374 32.128 32.500 0.003 0.000 0.950 236 K HN 0.321 nan 8.250 nan 0.000 0.485 237 P HA -0.174 nan 4.420 nan 0.000 0.218 237 P C 0.075 177.427 177.300 0.087 0.000 1.148 237 P CA 1.299 64.470 63.100 0.119 0.000 0.822 237 P CB 0.232 31.981 31.700 0.081 0.000 0.784 238 E N -0.845 119.392 120.200 0.061 0.000 2.418 238 E HA -0.098 4.221 4.350 -0.052 0.000 0.197 238 E C 0.750 177.383 176.600 0.055 0.000 1.026 238 E CA 0.815 57.244 56.400 0.049 0.000 0.862 238 E CB -0.661 29.060 29.700 0.035 0.000 0.799 238 E HN 0.299 nan 8.360 nan 0.000 0.518 239 D N -0.245 120.195 120.400 0.067 0.000 2.427 239 D HA 0.004 4.613 4.640 -0.052 0.000 0.224 239 D C 1.349 177.713 176.300 0.107 0.000 1.157 239 D CA 0.141 54.182 54.000 0.068 0.000 0.828 239 D CB 0.761 41.585 40.800 0.040 0.000 0.974 239 D HN 0.174 nan 8.370 nan 0.000 0.498 240 V N -1.495 118.497 119.914 0.129 0.000 2.871 240 V HA -0.159 3.930 4.120 -0.052 0.000 0.256 240 V C 1.860 178.025 176.094 0.119 0.000 1.082 240 V CA 0.693 63.090 62.300 0.162 0.000 1.105 240 V CB -0.366 31.534 31.823 0.128 0.000 0.713 240 V HN -0.129 nan 8.190 nan 0.000 0.473 241 K N 2.102 122.553 120.400 0.085 0.000 2.059 241 K HA -0.118 4.171 4.320 -0.052 0.000 0.212 241 K C -0.010 176.635 176.600 0.075 0.000 1.050 241 K CA 2.278 58.606 56.287 0.067 0.000 0.927 241 K CB -2.625 29.907 32.500 0.052 0.000 0.714 241 K HN 0.498 nan 8.250 nan 0.000 0.447 242 P HA -0.033 nan 4.420 nan 0.000 0.234 242 P C 0.326 177.691 177.300 0.109 0.000 1.167 242 P CA 0.950 64.101 63.100 0.086 0.000 0.763 242 P CB 0.139 31.890 31.700 0.085 0.000 0.835 243 L N -1.817 119.490 121.223 0.140 0.000 2.693 243 L HA 0.127 4.436 4.340 -0.052 0.000 0.235 243 L C 1.735 178.689 176.870 0.140 0.000 1.127 243 L CA 0.402 55.350 54.840 0.180 0.000 0.914 243 L CB -0.725 41.512 42.059 0.296 0.000 1.193 243 L HN -0.010 nan 8.230 nan 0.000 0.502 244 T N -4.729 109.883 114.554 0.096 0.000 3.051 244 T HA -0.047 4.272 4.350 -0.052 0.000 0.269 244 T C 1.508 176.242 174.700 0.056 0.000 1.127 244 T CA 0.917 63.058 62.100 0.067 0.000 1.107 244 T CB -0.049 68.847 68.868 0.047 0.000 0.898 244 T HN 0.124 nan 8.240 nan 0.000 0.517 245 S N 0.364 116.098 115.700 0.057 0.000 2.554 245 S HA 0.442 4.880 4.470 -0.052 0.000 0.226 245 S C 0.251 174.873 174.600 0.037 0.000 0.980 245 S CA -0.502 57.720 58.200 0.037 0.000 0.939 245 S CB -0.039 63.175 63.200 0.025 0.000 0.832 245 S HN 0.514 nan 8.310 nan 0.000 0.486 246 I N 3.242 123.854 120.570 0.070 0.000 2.382 246 I HA 0.335 4.473 4.170 -0.052 0.000 0.285 246 I C -2.739 173.458 176.117 0.132 0.000 1.007 246 I CA -2.617 58.730 61.300 0.077 0.000 1.142 246 I CB 1.765 39.823 38.000 0.096 0.000 1.289 246 I HN -0.147 nan 8.210 nan 0.000 0.453 247 P HA 0.115 nan 4.420 nan 0.000 0.268 247 P C -0.820 176.750 177.300 0.451 0.000 1.205 247 P CA -0.066 63.180 63.100 0.243 0.000 0.771 247 P CB 0.788 32.535 31.700 0.079 0.000 0.858 248 V N 4.234 124.431 119.914 0.472 0.000 2.588 248 V HA 0.425 4.514 4.120 -0.052 0.000 0.304 248 V C -0.410 175.691 176.094 0.012 0.000 1.042 248 V CA -0.630 61.860 62.300 0.316 0.000 0.877 248 V CB 1.908 33.960 31.823 0.382 0.000 0.996 248 V HN 0.338 nan 8.190 nan 0.000 0.425 249 L N 6.004 126.967 121.223 -0.434 0.000 2.349 249 L HA 0.777 5.086 4.340 -0.052 0.000 0.278 249 L C -0.828 175.882 176.870 -0.266 0.000 0.996 249 L CA -0.103 54.289 54.840 -0.746 0.000 0.825 249 L CB 1.904 42.941 42.059 -1.705 0.000 1.243 249 L HN 0.445 nan 8.230 nan 0.000 0.412 250 V N 5.778 125.632 119.914 -0.099 0.000 2.417 250 V HA 0.592 4.680 4.120 -0.052 0.000 0.291 250 V C -0.480 175.625 176.094 0.019 0.000 1.024 250 V CA -0.647 61.684 62.300 0.052 0.000 0.861 250 V CB 1.862 33.818 31.823 0.221 0.000 0.985 250 V HN 0.522 nan 8.190 nan 0.000 0.436 251 V N 5.454 125.347 119.914 -0.034 0.000 2.495 251 V HA 0.590 4.679 4.120 -0.052 0.000 0.298 251 V C -0.772 175.244 176.094 -0.129 0.000 1.031 251 V CA -0.527 61.758 62.300 -0.025 0.000 0.871 251 V CB 1.583 33.387 31.823 -0.032 0.000 0.988 251 V HN 0.660 nan 8.190 nan 0.000 0.432 252 F N 1.744 121.689 119.950 -0.009 0.000 2.551 252 F HA 0.789 5.282 4.527 -0.056 0.000 0.316 252 F C 0.910 176.694 175.800 -0.027 0.000 1.089 252 F CA -0.196 57.794 58.000 -0.018 0.000 0.915 252 F CB 2.288 41.284 39.000 -0.007 0.000 1.186 252 F HN 0.636 nan 8.300 nan 0.000 0.456 253 G N 0.404 109.271 108.800 0.112 0.000 2.829 253 G HA2 0.281 4.209 3.960 -0.052 0.000 0.173 253 G HA3 0.281 4.209 3.960 -0.052 0.000 0.173 253 G C -1.238 173.705 174.900 0.071 0.000 1.476 253 G CA -0.063 45.071 45.100 0.056 0.000 1.072 253 G HN 0.483 nan 8.290 nan 0.000 0.577 254 D N -2.525 117.906 120.400 0.051 0.000 2.467 254 D HA 0.313 4.921 4.640 -0.052 0.000 0.245 254 D C 0.059 176.403 176.300 0.072 0.000 1.038 254 D CA -0.511 53.499 54.000 0.016 0.000 1.038 254 D CB 0.589 41.371 40.800 -0.030 0.000 1.278 254 D HN 0.478 nan 8.370 nan 0.000 0.564 255 H N 0.430 119.501 119.070 0.001 0.000 2.820 255 H HA -0.153 4.371 4.556 -0.053 0.000 0.295 255 H C 1.229 176.688 175.328 0.220 0.000 1.187 255 H CA 0.206 56.262 56.048 0.013 0.000 1.144 255 H CB -0.817 28.869 29.762 -0.126 0.000 1.354 255 H HN 0.336 nan 8.280 nan 0.000 0.395 256 I N 0.363 121.068 120.570 0.224 0.000 2.277 256 I HA -0.132 4.006 4.170 -0.052 0.000 0.243 256 I C 2.278 178.595 176.117 0.333 0.000 1.094 256 I CA 0.948 62.418 61.300 0.283 0.000 1.393 256 I CB -0.345 37.765 38.000 0.184 0.000 1.078 256 I HN 0.196 nan 8.210 nan 0.000 0.417 257 E N 1.099 121.424 120.200 0.209 0.000 2.204 257 E HA -0.209 4.110 4.350 -0.052 0.000 0.195 257 E C 1.739 178.436 176.600 0.162 0.000 0.990 257 E CA 0.859 57.353 56.400 0.157 0.000 0.821 257 E CB -0.123 29.628 29.700 0.086 0.000 0.750 257 E HN 0.687 nan 8.360 nan 0.000 0.477 258 E N -0.505 119.806 120.200 0.186 0.000 2.502 258 E HA -0.021 4.298 4.350 -0.052 0.000 0.194 258 E C -0.214 176.318 176.600 -0.115 0.000 1.062 258 E CA -0.016 56.402 56.400 0.029 0.000 0.867 258 E CB -0.083 29.606 29.700 -0.019 0.000 0.888 258 E HN 0.022 nan 8.360 nan 0.000 0.510 259 F N 1.298 121.378 119.950 0.217 0.000 2.402 259 F HA 0.320 4.809 4.527 -0.063 0.000 0.355 259 F C -1.799 174.102 175.800 0.168 0.000 1.123 259 F CA -2.948 55.189 58.000 0.229 0.000 1.021 259 F CB 1.968 41.188 39.000 0.366 0.000 1.160 259 F HN -0.177 nan 8.300 nan 0.000 0.451 260 P HA -0.129 nan 4.420 nan 0.000 0.225 260 P C 1.704 179.039 177.300 0.058 0.000 1.148 260 P CA 0.990 64.155 63.100 0.108 0.000 0.779 260 P CB 0.128 31.857 31.700 0.048 0.000 0.780 261 R N -1.622 118.900 120.500 0.037 0.000 2.115 261 R HA -0.097 4.212 4.340 -0.052 0.000 0.230 261 R C 1.466 177.553 176.300 -0.355 0.000 1.111 261 R CA 1.446 57.402 56.100 -0.240 0.000 0.976 261 R CB -0.335 29.725 30.300 -0.399 0.000 0.870 261 R HN 0.248 nan 8.270 nan 0.000 0.445 262 W N -0.989 120.389 121.300 0.130 0.000 2.699 262 W HA 0.304 4.948 4.660 -0.027 0.000 0.265 262 W C 2.213 178.799 176.519 0.111 0.000 1.210 262 W CA 0.205 57.634 57.345 0.140 0.000 1.414 262 W CB -0.004 29.556 29.460 0.167 0.000 1.043 262 W HN 0.093 nan 8.180 nan 0.000 0.599 263 A N 1.744 124.752 122.820 0.313 0.000 1.892 263 A HA -0.208 4.080 4.320 -0.052 0.000 0.218 263 A C -0.270 177.375 177.584 0.101 0.000 1.188 263 A CA 2.060 54.204 52.037 0.179 0.000 0.631 263 A CB -2.048 17.039 19.000 0.145 0.000 0.822 263 A HN 0.109 nan 8.150 nan 0.000 0.447 264 P HA -0.080 nan 4.420 nan 0.000 0.222 264 P C 1.299 178.626 177.300 0.046 0.000 1.153 264 P CA 0.947 64.072 63.100 0.042 0.000 0.798 264 P CB -0.138 31.572 31.700 0.016 0.000 0.796 265 R N -0.692 119.860 120.500 0.086 0.000 2.075 265 R HA -0.048 4.260 4.340 -0.052 0.000 0.232 265 R C 2.289 178.627 176.300 0.064 0.000 1.126 265 R CA 0.785 56.974 56.100 0.150 0.000 0.963 265 R CB -1.130 29.353 30.300 0.306 0.000 0.858 265 R HN 0.138 nan 8.270 nan 0.000 0.435 266 L N 1.722 122.842 121.223 -0.172 0.000 2.046 266 L HA -0.161 4.148 4.340 -0.052 0.000 0.208 266 L C 1.793 178.534 176.870 -0.215 0.000 1.077 266 L CA 1.863 56.306 54.840 -0.661 0.000 0.747 266 L CB -0.316 41.348 42.059 -0.659 0.000 0.896 266 L HN -0.036 nan 8.230 nan 0.000 0.432 267 K N -0.566 119.823 120.400 -0.018 0.000 2.032 267 K HA -0.149 4.139 4.320 -0.052 0.000 0.209 267 K C 2.076 178.732 176.600 0.094 0.000 1.048 267 K CA 1.515 57.853 56.287 0.086 0.000 0.927 267 K CB -0.425 32.106 32.500 0.053 0.000 0.712 267 K HN 0.508 nan 8.250 nan 0.000 0.441 268 A N 0.799 123.656 122.820 0.062 0.000 1.933 268 A HA -0.184 4.105 4.320 -0.052 0.000 0.218 268 A C 2.382 180.034 177.584 0.113 0.000 1.175 268 A CA 1.509 53.592 52.037 0.076 0.000 0.628 268 A CB -0.894 18.138 19.000 0.054 0.000 0.814 268 A HN 0.439 nan 8.150 nan 0.000 0.444 269 c N -1.443 117.218 118.600 0.101 0.000 2.435 269 c HA -0.051 4.487 4.570 -0.052 0.000 0.279 269 c C 2.548 176.715 174.090 0.128 0.000 1.321 269 c CA 0.798 57.227 56.329 0.165 0.000 1.752 269 c CB -1.519 41.127 42.510 0.227 0.000 1.959 269 c HN 0.639 nan 8.230 nan 0.000 0.500 270 H N 0.759 119.867 119.070 0.064 0.000 2.353 270 H HA -0.088 4.436 4.556 -0.053 0.000 0.300 270 H C 2.445 177.790 175.328 0.028 0.000 1.090 270 H CA 1.916 57.980 56.048 0.027 0.000 1.327 270 H CB -0.551 29.206 29.762 -0.009 0.000 1.383 270 H HN 0.499 nan 8.280 nan 0.000 0.508 271 A N 1.078 124.007 122.820 0.182 0.000 1.902 271 A HA -0.193 4.095 4.320 -0.052 0.000 0.217 271 A C 2.314 179.971 177.584 0.121 0.000 1.181 271 A CA 1.476 53.584 52.037 0.119 0.000 0.623 271 A CB -0.995 18.064 19.000 0.099 0.000 0.818 271 A HN 0.378 nan 8.150 nan 0.000 0.443 272 F N 1.021 120.973 119.950 0.003 0.000 2.075 272 F HA -0.173 4.324 4.527 -0.051 0.000 0.297 272 F C 1.929 177.720 175.800 -0.014 0.000 1.113 272 F CA 1.496 59.474 58.000 -0.036 0.000 1.218 272 F CB -0.342 38.598 39.000 -0.101 0.000 0.984 272 F HN 0.146 nan 8.300 nan 0.000 0.472 273 I N 0.923 121.249 120.570 -0.406 0.000 2.226 273 I HA -0.267 3.871 4.170 -0.052 0.000 0.245 273 I C 2.020 177.990 176.117 -0.246 0.000 1.100 273 I CA 1.571 62.586 61.300 -0.475 0.000 1.374 273 I CB -1.422 36.472 38.000 -0.177 0.000 1.057 273 I HN 0.189 nan 8.210 nan 0.000 0.413 274 D N 1.063 121.408 120.400 -0.092 0.000 2.117 274 D HA -0.096 4.513 4.640 -0.052 0.000 0.198 274 D C 2.285 178.548 176.300 -0.061 0.000 0.982 274 D CA 1.499 55.473 54.000 -0.044 0.000 0.828 274 D CB -0.082 40.719 40.800 0.003 0.000 0.967 274 D HN 0.290 nan 8.370 nan 0.000 0.464 275 A N 0.749 123.530 122.820 -0.064 0.000 1.902 275 A HA -0.137 4.152 4.320 -0.052 0.000 0.217 275 A C 2.155 179.697 177.584 -0.070 0.000 1.181 275 A CA 0.998 53.013 52.037 -0.038 0.000 0.623 275 A CB -0.728 18.280 19.000 0.013 0.000 0.818 275 A HN 0.239 nan 8.150 nan 0.000 0.443 276 L N 0.526 121.640 121.223 -0.181 0.000 2.012 276 L HA -0.189 4.120 4.340 -0.052 0.000 0.210 276 L C 1.873 178.688 176.870 -0.091 0.000 1.073 276 L CA 2.332 57.068 54.840 -0.174 0.000 0.748 276 L CB -0.758 41.060 42.059 -0.402 0.000 0.891 276 L HN 0.343 nan 8.230 nan 0.000 0.431 277 N N 0.048 118.692 118.700 -0.093 0.000 2.166 277 N HA -0.113 4.596 4.740 -0.052 0.000 0.186 277 N C 1.797 177.294 175.510 -0.022 0.000 1.019 277 N CA 1.461 54.487 53.050 -0.041 0.000 0.856 277 N CB -0.418 38.051 38.487 -0.031 0.000 0.993 277 N HN 0.536 nan 8.380 nan 0.000 0.426 278 A N 0.695 123.500 122.820 -0.024 0.000 2.015 278 A HA 0.107 4.396 4.320 -0.052 0.000 0.219 278 A C 2.082 179.664 177.584 -0.003 0.000 1.163 278 A CA 1.534 53.565 52.037 -0.010 0.000 0.646 278 A CB -0.412 18.584 19.000 -0.007 0.000 0.806 278 A HN 0.290 nan 8.150 nan 0.000 0.448 279 A N -1.927 120.891 122.820 -0.004 0.000 2.238 279 A HA 0.427 4.716 4.320 -0.052 0.000 0.208 279 A C 1.659 179.249 177.584 0.009 0.000 1.177 279 A CA 1.150 53.192 52.037 0.007 0.000 0.804 279 A CB -0.781 18.228 19.000 0.014 0.000 0.823 279 A HN 1.799 nan 8.150 nan 0.000 0.482 280 G N -2.186 106.617 108.800 0.005 0.000 2.176 280 G HA2 -0.029 3.900 3.960 -0.052 0.000 0.232 280 G HA3 -0.029 3.900 3.960 -0.052 0.000 0.232 280 G C 0.750 175.658 174.900 0.012 0.000 0.986 280 G CA 0.213 45.318 45.100 0.009 0.000 0.643 280 G HN 1.268 nan 8.290 nan 0.000 0.522 281 G N -0.184 108.622 108.800 0.010 0.000 2.535 281 G HA2 0.651 4.580 3.960 -0.052 0.000 0.282 281 G HA3 0.651 4.580 3.960 -0.052 0.000 0.282 281 G C 0.084 174.996 174.900 0.021 0.000 1.350 281 G CA -0.019 45.094 45.100 0.021 0.000 1.039 281 G HN 1.166 nan 8.290 nan 0.000 0.509 282 K N -1.075 119.352 120.400 0.046 0.000 2.656 282 K HA 0.621 4.910 4.320 -0.052 0.000 0.241 282 K C -0.493 176.179 176.600 0.120 0.000 0.967 282 K CA -0.803 55.529 56.287 0.074 0.000 0.946 282 K CB 1.521 34.068 32.500 0.078 0.000 1.164 282 K HN 0.706 nan 8.250 nan 0.000 0.459 283 G N 1.739 110.581 108.800 0.070 0.000 2.571 283 G HA2 0.459 4.387 3.960 -0.052 0.000 0.304 283 G HA3 0.459 4.387 3.960 -0.052 0.000 0.304 283 G C -1.813 173.123 174.900 0.060 0.000 1.314 283 G CA -0.615 44.514 45.100 0.048 0.000 0.975 283 G HN 0.541 nan 8.290 nan 0.000 0.485 284 Q N 1.168 120.996 119.800 0.047 0.000 2.305 284 Q HA 0.530 4.838 4.340 -0.052 0.000 0.271 284 Q C -1.778 174.203 176.000 -0.031 0.000 1.046 284 Q CA -0.792 55.026 55.803 0.026 0.000 0.798 284 Q CB 2.551 31.325 28.738 0.060 0.000 1.286 284 Q HN 0.518 nan 8.270 nan 0.000 0.435 285 L N 5.372 126.597 121.223 0.005 0.000 2.277 285 L HA 0.479 4.787 4.340 -0.052 0.000 0.284 285 L C -0.688 176.198 176.870 0.026 0.000 1.028 285 L CA -0.344 54.492 54.840 -0.007 0.000 0.835 285 L CB 1.011 42.990 42.059 -0.134 0.000 1.215 285 L HN 0.775 nan 8.230 nan 0.000 0.425 286 M N 4.435 124.043 119.600 0.014 0.000 2.094 286 M HA 0.267 4.716 4.480 -0.052 0.000 0.348 286 M C -0.789 175.556 176.300 0.076 0.000 1.267 286 M CA 0.045 55.360 55.300 0.025 0.000 1.125 286 M CB 0.801 33.384 32.600 -0.029 0.000 1.527 286 M HN 0.496 nan 8.290 nan 0.000 0.447 287 S N 5.512 121.261 115.700 0.082 0.000 2.410 287 S HA 0.325 4.764 4.470 -0.052 0.000 0.304 287 S C 1.213 175.840 174.600 0.047 0.000 1.095 287 S CA -0.670 57.588 58.200 0.096 0.000 1.089 287 S CB 0.835 64.093 63.200 0.097 0.000 0.968 287 S HN 0.840 nan 8.310 nan 0.000 0.480 288 L N 4.787 126.032 121.223 0.036 0.000 2.013 288 L HA -0.113 4.195 4.340 -0.052 0.000 0.212 288 L C -0.824 175.991 176.870 -0.092 0.000 1.073 288 L CA 1.496 56.324 54.840 -0.020 0.000 0.753 288 L CB -1.548 40.504 42.059 -0.011 0.000 0.890 288 L HN 0.428 nan 8.230 nan 0.000 0.432 289 P HA -0.176 nan 4.420 nan 0.000 0.218 289 P C 1.382 178.627 177.300 -0.092 0.000 1.148 289 P CA 1.711 64.723 63.100 -0.147 0.000 0.822 289 P CB -0.028 31.678 31.700 0.010 0.000 0.784 290 A N -0.862 121.945 122.820 -0.022 0.000 2.067 290 A HA -0.092 4.197 4.320 -0.052 0.000 0.219 290 A C 1.907 179.483 177.584 -0.013 0.000 1.158 290 A CA 1.118 53.158 52.037 0.004 0.000 0.661 290 A CB -1.400 17.618 19.000 0.030 0.000 0.801 290 A HN 0.174 nan 8.150 nan 0.000 0.452 291 L N -1.323 119.874 121.223 -0.044 0.000 2.592 291 L HA 0.229 4.537 4.340 -0.052 0.000 0.227 291 L C 1.507 178.329 176.870 -0.080 0.000 1.127 291 L CA 0.465 55.280 54.840 -0.041 0.000 0.884 291 L CB -0.132 41.910 42.059 -0.028 0.000 1.065 291 L HN 0.540 nan 8.230 nan 0.000 0.457 292 G N 0.522 109.225 108.800 -0.161 0.000 2.137 292 G HA2 -0.230 3.699 3.960 -0.052 0.000 0.237 292 G HA3 -0.230 3.699 3.960 -0.052 0.000 0.237 292 G C -0.011 174.646 174.900 -0.406 0.000 1.002 292 G CA -0.014 44.957 45.100 -0.214 0.000 0.702 292 G HN 0.121 nan 8.290 nan 0.000 0.515 293 V N 1.366 120.990 119.914 -0.484 0.000 2.334 293 V HA 0.589 4.677 4.120 -0.052 0.000 0.281 293 V C 0.152 175.995 176.094 -0.418 0.000 1.016 293 V CA -0.763 61.347 62.300 -0.317 0.000 0.832 293 V CB 1.029 32.775 31.823 -0.129 0.000 0.999 293 V HN 0.437 nan 8.190 nan 0.000 0.439 294 H N 2.042 121.117 119.070 0.008 0.000 2.573 294 H HA 0.698 5.222 4.556 -0.053 0.000 0.351 294 H C 1.054 176.393 175.328 0.019 0.000 1.163 294 H CA 0.250 56.294 56.048 -0.007 0.000 1.205 294 H CB 1.881 31.632 29.762 -0.018 0.000 1.605 294 H HN 0.804 nan 8.280 nan 0.000 0.525 295 G N 1.257 110.146 108.800 0.149 0.000 2.176 295 G HA2 -0.325 3.603 3.960 -0.052 0.000 0.253 295 G HA3 -0.325 3.603 3.960 -0.052 0.000 0.253 295 G C -0.206 174.804 174.900 0.183 0.000 0.979 295 G CA -0.111 45.103 45.100 0.191 0.000 0.641 295 G HN 0.675 nan 8.290 nan 0.000 0.530 296 N N 1.182 119.951 118.700 0.115 0.000 2.492 296 N HA 0.469 5.178 4.740 -0.052 0.000 0.262 296 N C 0.813 176.392 175.510 0.115 0.000 1.202 296 N CA 0.701 53.806 53.050 0.091 0.000 0.926 296 N CB 0.854 39.367 38.487 0.042 0.000 1.078 296 N HN 0.603 nan 8.380 nan 0.000 0.454 297 S N 0.789 116.565 115.700 0.126 0.000 2.671 297 S HA 0.107 4.546 4.470 -0.052 0.000 0.272 297 S C 1.091 175.687 174.600 -0.007 0.000 1.174 297 S CA -0.316 57.964 58.200 0.133 0.000 1.004 297 S CB 0.805 64.202 63.200 0.328 0.000 1.077 297 S HN 0.760 nan 8.310 nan 0.000 0.553 298 H N 0.391 119.342 119.070 -0.198 0.000 2.421 298 H HA 0.124 4.653 4.556 -0.045 0.000 0.298 298 H C 0.867 176.077 175.328 -0.196 0.000 1.087 298 H CA 1.709 57.586 56.048 -0.285 0.000 1.330 298 H CB -0.139 29.447 29.762 -0.293 0.000 1.388 298 H HN 0.375 nan 8.280 nan 0.000 0.526 299 M N 1.777 121.201 119.600 -0.292 0.000 3.376 299 M HA 0.066 4.515 4.480 -0.052 0.000 0.218 299 M C 1.331 177.454 176.300 -0.296 0.000 1.295 299 M CA 0.149 55.215 55.300 -0.391 0.000 1.386 299 M CB -1.080 31.339 32.600 -0.301 0.000 1.205 299 M HN 0.581 nan 8.290 nan 0.000 0.496 300 M N -0.365 119.033 119.600 -0.337 0.000 2.374 300 M HA -0.123 4.326 4.480 -0.052 0.000 0.264 300 M C 1.734 177.817 176.300 -0.362 0.000 1.067 300 M CA 1.398 56.567 55.300 -0.219 0.000 1.103 300 M CB -0.561 31.973 32.600 -0.109 0.000 1.402 300 M HN 0.333 nan 8.290 nan 0.000 0.444 301 M N 0.314 119.429 119.600 -0.808 0.000 2.549 301 M HA -0.023 4.426 4.480 -0.052 0.000 0.260 301 M C 0.834 176.622 176.300 -0.854 0.000 1.076 301 M CA 1.519 55.962 55.300 -1.429 0.000 1.090 301 M CB -1.207 30.170 32.600 -2.039 0.000 1.418 301 M HN 0.541 nan 8.290 nan 0.000 0.486 302 Q N 0.452 119.938 119.800 -0.523 0.000 2.217 302 Q HA 0.159 4.468 4.340 -0.052 0.000 0.217 302 Q C -0.410 175.373 176.000 -0.361 0.000 0.844 302 Q CA -0.376 55.199 55.803 -0.380 0.000 0.957 302 Q CB 0.770 29.356 28.738 -0.253 0.000 1.127 302 Q HN 0.449 nan 8.270 nan 0.000 0.503 303 D N 0.588 120.834 120.400 -0.255 0.000 2.363 303 D HA 0.029 4.638 4.640 -0.052 0.000 0.240 303 D C 0.996 177.167 176.300 -0.214 0.000 1.236 303 D CA 0.175 54.044 54.000 -0.220 0.000 0.927 303 D CB 0.734 41.489 40.800 -0.076 0.000 1.150 303 D HN -0.016 nan 8.370 nan 0.000 0.458 304 R N 0.356 120.739 120.500 -0.194 0.000 2.148 304 R HA -0.097 4.212 4.340 -0.052 0.000 0.227 304 R C 0.860 177.105 176.300 -0.092 0.000 1.103 304 R CA 0.804 56.811 56.100 -0.155 0.000 0.983 304 R CB -0.137 30.081 30.300 -0.137 0.000 0.874 304 R HN 0.399 nan 8.270 nan 0.000 0.451 305 N N 1.022 119.687 118.700 -0.057 0.000 2.376 305 N HA -0.070 4.639 4.740 -0.052 0.000 0.249 305 N C 0.415 175.931 175.510 0.009 0.000 1.140 305 N CA 0.001 53.036 53.050 -0.025 0.000 0.870 305 N CB -0.283 38.202 38.487 -0.004 0.000 1.124 305 N HN 0.170 nan 8.380 nan 0.000 0.505 306 N N 1.274 119.977 118.700 0.006 0.000 2.272 306 N HA -0.170 4.539 4.740 -0.052 0.000 0.185 306 N C 1.190 176.835 175.510 0.226 0.000 1.014 306 N CA 0.822 53.963 53.050 0.152 0.000 0.870 306 N CB -0.497 38.018 38.487 0.047 0.000 0.975 306 N HN 0.387 nan 8.380 nan 0.000 0.433 307 L N -0.217 120.983 121.223 -0.039 0.000 2.240 307 L HA 0.027 4.336 4.340 -0.052 0.000 0.211 307 L C 2.829 179.620 176.870 -0.131 0.000 1.106 307 L CA 0.678 55.344 54.840 -0.290 0.000 0.793 307 L CB -0.546 41.183 42.059 -0.550 0.000 0.927 307 L HN 0.249 nan 8.230 nan 0.000 0.446 308 Q N 0.593 120.370 119.800 -0.037 0.000 2.084 308 Q HA -0.168 4.141 4.340 -0.052 0.000 0.202 308 Q C 2.247 178.262 176.000 0.025 0.000 0.978 308 Q CA 1.821 57.626 55.803 0.003 0.000 0.844 308 Q CB 0.104 28.847 28.738 0.007 0.000 0.898 308 Q HN 0.343 nan 8.270 nan 0.000 0.426 309 V N 1.124 121.080 119.914 0.070 0.000 2.343 309 V HA -0.260 3.829 4.120 -0.052 0.000 0.247 309 V C 2.440 178.534 176.094 -0.000 0.000 1.051 309 V CA 1.729 64.094 62.300 0.108 0.000 1.036 309 V CB -1.183 30.796 31.823 0.260 0.000 0.654 309 V HN 0.521 nan 8.190 nan 0.000 0.451 310 A N 0.034 122.789 122.820 -0.109 0.000 1.908 310 A HA -0.288 4.001 4.320 -0.052 0.000 0.218 310 A C 1.990 179.508 177.584 -0.109 0.000 1.181 310 A CA 2.217 54.017 52.037 -0.395 0.000 0.627 310 A CB -0.697 18.051 19.000 -0.419 0.000 0.818 310 A HN 0.532 nan 8.150 nan 0.000 0.445 311 D N -0.123 120.293 120.400 0.026 0.000 2.144 311 D HA -0.101 4.508 4.640 -0.052 0.000 0.199 311 D C 1.912 178.222 176.300 0.017 0.000 0.984 311 D CA 0.904 54.943 54.000 0.066 0.000 0.834 311 D CB -0.322 40.536 40.800 0.097 0.000 0.955 311 D HN 0.465 nan 8.370 nan 0.000 0.465 312 L N 0.252 121.480 121.223 0.007 0.000 2.046 312 L HA -0.152 4.156 4.340 -0.052 0.000 0.208 312 L C 2.464 179.347 176.870 0.022 0.000 1.077 312 L CA 0.822 55.674 54.840 0.021 0.000 0.747 312 L CB -0.267 41.803 42.059 0.018 0.000 0.896 312 L HN 0.042 nan 8.230 nan 0.000 0.432 313 I N -0.560 119.978 120.570 -0.053 0.000 2.202 313 I HA -0.298 3.841 4.170 -0.052 0.000 0.242 313 I C 2.370 178.452 176.117 -0.058 0.000 1.091 313 I CA 1.264 62.519 61.300 -0.075 0.000 1.368 313 I CB -0.205 37.673 38.000 -0.203 0.000 1.058 313 I HN 0.203 nan 8.210 nan 0.000 0.410 314 L N 0.142 121.260 121.223 -0.175 0.000 2.083 314 L HA -0.229 4.079 4.340 -0.052 0.000 0.209 314 L C 2.188 179.038 176.870 -0.033 0.000 1.083 314 L CA 1.191 55.903 54.840 -0.214 0.000 0.752 314 L CB -0.633 41.280 42.059 -0.245 0.000 0.899 314 L HN 0.268 nan 8.230 nan 0.000 0.433 315 D N -0.557 119.856 120.400 0.021 0.000 2.117 315 D HA -0.250 4.358 4.640 -0.052 0.000 0.197 315 D C 1.903 178.246 176.300 0.073 0.000 0.987 315 D CA 1.077 55.104 54.000 0.046 0.000 0.829 315 D CB -0.110 40.723 40.800 0.054 0.000 0.961 315 D HN 0.328 nan 8.370 nan 0.000 0.460 316 W N 0.893 122.158 121.300 -0.059 0.000 2.355 316 W HA -0.120 4.511 4.660 -0.049 0.000 0.309 316 W C 2.106 178.591 176.519 -0.057 0.000 1.206 316 W CA 1.402 58.718 57.345 -0.048 0.000 1.284 316 W CB -0.338 29.095 29.460 -0.044 0.000 1.145 316 W HN -0.046 nan 8.180 nan 0.000 0.502 317 I N 0.681 121.329 120.570 0.130 0.000 2.163 317 I HA -0.255 3.884 4.170 -0.052 0.000 0.243 317 I C 2.667 178.693 176.117 -0.153 0.000 1.085 317 I CA 1.656 62.915 61.300 -0.069 0.000 1.347 317 I CB -1.309 36.659 38.000 -0.052 0.000 1.044 317 I HN 0.207 nan 8.210 nan 0.000 0.408 318 G N 0.630 109.397 108.800 -0.054 0.000 2.442 318 G HA2 -0.229 3.699 3.960 -0.052 0.000 0.219 318 G HA3 -0.229 3.699 3.960 -0.052 0.000 0.219 318 G C 1.798 176.625 174.900 -0.122 0.000 1.141 318 G CA 0.456 45.534 45.100 -0.035 0.000 0.763 318 G HN 0.329 nan 8.290 nan 0.000 0.554 319 R N -0.025 120.354 120.500 -0.202 0.000 2.193 319 R HA 0.083 4.391 4.340 -0.052 0.000 0.213 319 R C 1.106 177.202 176.300 -0.339 0.000 1.055 319 R CA 0.637 56.596 56.100 -0.234 0.000 0.995 319 R CB 0.023 30.191 30.300 -0.222 0.000 0.893 319 R HN 0.272 nan 8.270 nan 0.000 0.459 320 N N 0.563 118.947 118.700 -0.527 0.000 2.204 320 N HA 0.020 4.729 4.740 -0.052 0.000 0.219 320 N C -0.201 175.080 175.510 -0.381 0.000 1.151 320 N CA 0.286 52.988 53.050 -0.579 0.000 0.867 320 N CB 1.225 39.005 38.487 -1.178 0.000 1.043 320 N HN 0.198 nan 8.380 nan 0.000 0.516 321 T N 0.000 114.410 114.554 -0.241 0.000 3.816 321 T HA 0.000 4.319 4.350 -0.052 0.000 0.228 321 T CA 0.000 62.022 62.100 -0.130 0.000 1.349 321 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 321 T HN 0.000 nan 8.240 nan 0.000 0.658