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 2qwu_1_A DATA FIRST_RESID 4 DATA SEQUENCE SEXITRQQVT SGETIHVRTD PTACIGSHPN CRXFIDSLTI AGEKLDKNIV DATA SEQUENCE AIDGGEDVTK ADSATAAASV IRXSITPGSI NPTISITLGV LIKSNVRTKI DATA SEQUENCE EEKVSSILQA SATDXKIKLG NSNKKQEYKT DEAWGIXIDL SNLELYPISA DATA SEQUENCE KAFSISIEPT ELXGVSKDGX RYHIISIDGL TTSQGSLPVC CAASTDKGVA DATA SEQUENCE KIGYIA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.003 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 8 T N 0.808 115.371 114.554 0.015 0.000 2.913 8 T HA 0.392 4.742 4.350 -0.000 0.000 0.287 8 T C 0.906 175.609 174.700 0.005 0.000 1.008 8 T CA -0.568 61.536 62.100 0.007 0.000 1.067 8 T CB 2.258 71.130 68.868 0.007 0.000 0.996 8 T HN 0.679 nan 8.240 nan 0.000 0.513 9 R N 1.168 121.668 120.500 0.000 0.000 2.105 9 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 9 R C 2.374 178.675 176.300 0.002 0.000 1.135 9 R CA 2.086 58.186 56.100 -0.000 0.000 0.967 9 R CB -1.220 29.078 30.300 -0.004 0.000 0.861 9 R HN 0.844 nan 8.270 nan 0.000 0.442 10 Q N 0.461 120.262 119.800 0.002 0.000 2.061 10 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 10 Q C 2.009 178.012 176.000 0.005 0.000 0.984 10 Q CA 2.299 58.103 55.803 0.003 0.000 0.846 10 Q CB -0.271 28.468 28.738 0.002 0.000 0.902 10 Q HN 0.613 nan 8.270 nan 0.000 0.421 11 Q N -0.923 118.882 119.800 0.008 0.000 2.096 11 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 11 Q C 2.118 178.125 176.000 0.011 0.000 0.982 11 Q CA 1.898 57.708 55.803 0.012 0.000 0.850 11 Q CB -0.032 28.717 28.738 0.018 0.000 0.901 11 Q HN 0.327 nan 8.270 nan 0.000 0.422 12 V N 0.041 119.961 119.914 0.010 0.000 2.358 12 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 12 V C 2.122 178.220 176.094 0.007 0.000 1.047 12 V CA 2.076 64.381 62.300 0.009 0.000 1.035 12 V CB -0.740 31.087 31.823 0.006 0.000 0.658 12 V HN 0.402 nan 8.190 nan 0.000 0.452 13 T N 0.508 115.065 114.554 0.005 0.000 2.821 13 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 13 T C 2.024 176.727 174.700 0.006 0.000 1.046 13 T CA 1.805 63.907 62.100 0.004 0.000 1.139 13 T CB -0.257 68.612 68.868 0.003 0.000 0.871 13 T HN 0.708 nan 8.240 nan 0.000 0.454 14 S N 0.330 116.034 115.700 0.006 0.000 2.496 14 S HA 0.305 4.775 4.470 -0.000 0.000 0.224 14 S C 1.808 176.413 174.600 0.009 0.000 0.996 14 S CA 0.646 58.850 58.200 0.007 0.000 0.927 14 S CB -0.267 62.936 63.200 0.005 0.000 0.774 14 S HN 0.719 nan 8.310 nan 0.000 0.524 15 G N 1.096 109.902 108.800 0.010 0.000 2.137 15 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.237 15 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.237 15 G C -0.207 174.701 174.900 0.013 0.000 1.002 15 G CA 0.302 45.409 45.100 0.012 0.000 0.702 15 G HN 0.740 nan 8.290 nan 0.000 0.515 16 E N 0.142 120.349 120.200 0.012 0.000 2.371 16 E HA 0.435 4.785 4.350 -0.000 0.000 0.257 16 E C 0.640 177.250 176.600 0.018 0.000 1.134 16 E CA -0.046 56.362 56.400 0.012 0.000 0.919 16 E CB 0.368 30.074 29.700 0.010 0.000 1.025 16 E HN 0.134 nan 8.360 nan 0.000 0.438 17 T N 2.389 116.954 114.554 0.018 0.000 2.934 17 T HA 0.118 4.468 4.350 -0.000 0.000 0.306 17 T C 0.171 174.900 174.700 0.047 0.000 1.042 17 T CA 0.337 62.455 62.100 0.030 0.000 1.145 17 T CB 0.016 68.899 68.868 0.025 0.000 0.982 17 T HN 0.263 nan 8.240 nan 0.000 0.544 18 I N 3.244 123.849 120.570 0.059 0.000 2.412 18 I HA 0.320 4.490 4.170 -0.000 0.000 0.296 18 I C 0.266 176.456 176.117 0.122 0.000 0.987 18 I CA -0.645 60.697 61.300 0.070 0.000 1.180 18 I CB 1.125 39.149 38.000 0.039 0.000 1.340 18 I HN 0.593 nan 8.210 nan 0.000 0.455 19 H N 5.972 125.046 119.070 0.008 0.000 2.759 19 H HA 0.594 5.150 4.556 -0.000 0.000 0.354 19 H C -1.936 173.401 175.328 0.015 0.000 1.074 19 H CA -0.482 55.572 56.048 0.009 0.000 1.226 19 H CB 2.298 32.064 29.762 0.008 0.000 1.648 19 H HN 0.303 nan 8.280 nan 0.000 0.529 20 V N 5.735 125.430 119.914 -0.365 0.000 2.735 20 V HA 0.535 4.655 4.120 -0.000 0.000 0.310 20 V C -0.294 175.590 176.094 -0.350 0.000 1.061 20 V CA -0.774 61.390 62.300 -0.225 0.000 0.913 20 V CB 2.223 33.988 31.823 -0.098 0.000 1.005 20 V HN 0.744 nan 8.190 nan 0.000 0.428 21 R N 2.176 122.587 120.500 -0.149 0.000 2.566 21 R HA 0.680 5.020 4.340 -0.000 0.000 0.271 21 R C -1.062 175.243 176.300 0.010 0.000 1.071 21 R CA -0.146 55.903 56.100 -0.084 0.000 0.915 21 R CB 2.385 32.674 30.300 -0.019 0.000 1.228 21 R HN 0.917 nan 8.270 nan 0.000 0.449 22 T N -0.691 113.881 114.554 0.030 0.000 2.888 22 T HA 0.388 4.738 4.350 -0.000 0.000 0.288 22 T C -0.448 174.285 174.700 0.054 0.000 1.063 22 T CA -0.878 61.259 62.100 0.061 0.000 1.010 22 T CB 1.572 70.496 68.868 0.093 0.000 1.214 22 T HN 0.418 nan 8.240 nan 0.000 0.533 23 D N 2.004 122.429 120.400 0.042 0.000 2.399 23 D HA 0.240 4.880 4.640 -0.000 0.000 0.241 23 D C -1.365 174.965 176.300 0.050 0.000 1.133 23 D CA -1.651 52.360 54.000 0.019 0.000 0.890 23 D CB 1.155 41.929 40.800 -0.043 0.000 1.201 23 D HN 0.308 nan 8.370 nan 0.000 0.432 24 P HA -0.117 nan 4.420 nan 0.000 0.216 24 P C 0.742 178.136 177.300 0.157 0.000 1.150 24 P CA 1.600 64.789 63.100 0.148 0.000 0.843 24 P CB 0.148 31.945 31.700 0.161 0.000 0.787 25 T N -4.922 109.641 114.554 0.015 0.000 3.248 25 T HA 0.559 4.909 4.350 -0.000 0.000 0.271 25 T C 1.379 176.052 174.700 -0.045 0.000 1.005 25 T CA 0.061 62.099 62.100 -0.103 0.000 0.902 25 T CB -0.430 68.320 68.868 -0.196 0.000 1.102 25 T HN -0.036 nan 8.240 nan 0.000 0.548 26 A N 1.080 123.913 122.820 0.021 0.000 2.024 26 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 26 A C 2.496 180.239 177.584 0.265 0.000 1.164 26 A CA 1.423 53.515 52.037 0.092 0.000 0.643 26 A CB -1.464 17.620 19.000 0.140 0.000 0.806 26 A HN 1.042 nan 8.150 nan 0.000 0.451 27 C N -0.807 118.583 119.300 0.151 0.000 2.449 27 C HA 0.409 4.869 4.460 -0.000 0.000 0.283 27 C C 1.171 176.137 174.990 -0.041 0.000 1.453 27 C CA -0.205 58.871 59.018 0.096 0.000 1.779 27 C CB -2.161 25.608 27.740 0.048 0.000 1.779 27 C HN 0.594 nan 8.230 nan 0.000 0.546 28 I N -1.857 118.707 120.570 -0.011 0.000 3.067 28 I HA 0.872 5.042 4.170 -0.000 0.000 0.312 28 I C 0.445 176.593 176.117 0.052 0.000 1.073 28 I CA 0.018 61.289 61.300 -0.048 0.000 1.016 28 I CB 1.438 39.367 38.000 -0.118 0.000 1.227 28 I HN 0.534 nan 8.210 nan 0.000 0.456 29 G N 1.796 110.606 108.800 0.017 0.000 2.757 29 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.638 29 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.638 29 G C -0.632 174.316 174.900 0.080 0.000 1.344 29 G CA -0.126 45.018 45.100 0.073 0.000 0.855 29 G HN 1.066 nan 8.290 nan 0.000 0.537 30 S N 0.674 116.427 115.700 0.089 0.000 2.532 30 S HA 0.729 5.199 4.470 -0.000 0.000 0.318 30 S C -0.178 174.486 174.600 0.106 0.000 1.083 30 S CA 0.436 58.651 58.200 0.025 0.000 1.131 30 S CB -0.289 62.917 63.200 0.009 0.000 0.973 30 S HN 1.840 nan 8.310 nan 0.000 0.468 31 H N 2.190 121.282 119.070 0.035 0.000 3.014 31 H HA 0.583 5.139 4.556 -0.000 0.000 0.337 31 H C -2.802 172.595 175.328 0.115 0.000 1.320 31 H CA -1.296 54.786 56.048 0.056 0.000 1.128 31 H CB 0.476 30.268 29.762 0.051 0.000 1.862 31 H HN 0.227 nan 8.280 nan 0.000 0.536 32 P HA 0.152 nan 4.420 nan 0.000 0.268 32 P C -0.815 176.651 177.300 0.276 0.000 1.329 32 P CA -0.131 63.064 63.100 0.158 0.000 0.899 32 P CB 0.375 32.087 31.700 0.019 0.000 1.378 33 N N 0.873 119.873 118.700 0.500 0.000 2.434 33 N HA 0.129 4.869 4.740 -0.000 0.000 0.266 33 N C 0.539 176.326 175.510 0.463 0.000 1.223 33 N CA -0.334 52.966 53.050 0.417 0.000 0.972 33 N CB 0.679 39.358 38.487 0.320 0.000 1.207 33 N HN 0.190 nan 8.380 nan 0.000 0.525 34 C N 0.466 119.965 119.300 0.331 0.000 2.676 34 C HA 0.685 5.145 4.460 -0.000 0.000 0.416 34 C C 0.643 175.814 174.990 0.302 0.000 1.299 34 C CA -0.684 58.527 59.018 0.323 0.000 2.048 34 C CB -0.152 27.713 27.740 0.209 0.000 2.713 34 C HN 0.847 nan 8.230 nan 0.000 0.624 38 I N -0.438 120.296 120.570 0.272 0.000 2.689 38 I HA 0.592 4.761 4.170 -0.000 0.000 0.299 38 I C -0.200 176.032 176.117 0.193 0.000 1.059 38 I CA -0.808 60.581 61.300 0.149 0.000 1.055 38 I CB 2.243 40.291 38.000 0.080 0.000 1.243 38 I HN 0.732 nan 8.210 nan 0.000 0.425 39 D N 2.424 122.906 120.400 0.136 0.000 2.349 39 D HA 0.021 4.661 4.640 -0.000 0.000 0.224 39 D C 0.358 176.704 176.300 0.076 0.000 1.029 39 D CA 0.428 54.500 54.000 0.120 0.000 0.879 39 D CB 0.087 40.946 40.800 0.099 0.000 0.906 39 D HN 0.694 nan 8.370 nan 0.000 0.528 40 S N -1.070 114.669 115.700 0.066 0.000 2.565 40 S HA 0.616 5.086 4.470 -0.000 0.000 0.269 40 S C -1.577 173.051 174.600 0.046 0.000 1.153 40 S CA -1.115 57.114 58.200 0.048 0.000 0.835 40 S CB 1.959 65.181 63.200 0.036 0.000 1.122 40 S HN 0.197 nan 8.310 nan 0.000 0.462 41 L N 0.985 122.231 121.223 0.038 0.000 2.588 41 L HA 0.737 5.077 4.340 -0.000 0.000 0.263 41 L C -1.364 175.523 176.870 0.028 0.000 0.935 41 L CA 0.242 55.104 54.840 0.036 0.000 0.891 41 L CB 2.025 44.108 42.059 0.040 0.000 1.318 41 L HN 0.950 nan 8.230 nan 0.000 0.409 42 T N 6.199 120.770 114.554 0.029 0.000 2.824 42 T HA 0.712 5.062 4.350 -0.000 0.000 0.282 42 T C -0.500 174.218 174.700 0.030 0.000 0.993 42 T CA -0.149 61.965 62.100 0.024 0.000 0.967 42 T CB 1.172 70.053 68.868 0.021 0.000 0.960 42 T HN 0.452 nan 8.240 nan 0.000 0.441 43 I N 2.216 122.802 120.570 0.026 0.000 2.439 43 I HA 0.488 4.658 4.170 -0.000 0.000 0.285 43 I C 0.657 176.789 176.117 0.024 0.000 1.021 43 I CA -0.938 60.383 61.300 0.035 0.000 1.091 43 I CB 1.579 39.603 38.000 0.040 0.000 1.242 43 I HN 0.905 nan 8.210 nan 0.000 0.439 44 A N 4.676 127.509 122.820 0.021 0.000 2.783 44 A HA -0.119 4.201 4.320 -0.000 0.000 0.292 44 A C 1.474 179.059 177.584 0.002 0.000 1.495 44 A CA 1.121 53.160 52.037 0.004 0.000 0.787 44 A CB -1.871 17.129 19.000 0.001 0.000 1.017 44 A HN 1.888 nan 8.150 nan 0.000 0.516 45 G N -2.200 106.603 108.800 0.005 0.000 2.205 45 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.261 45 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.261 45 G C -0.190 174.712 174.900 0.004 0.000 0.980 45 G CA 0.647 45.748 45.100 0.003 0.000 0.632 45 G HN 1.193 nan 8.290 nan 0.000 0.533 46 E N 1.090 121.293 120.200 0.005 0.000 2.167 46 E HA 0.385 4.735 4.350 -0.000 0.000 0.284 46 E C 0.201 176.805 176.600 0.006 0.000 1.016 46 E CA -0.284 56.118 56.400 0.003 0.000 0.817 46 E CB 1.071 30.771 29.700 0.000 0.000 1.080 46 E HN 0.407 nan 8.360 nan 0.000 0.397 47 K N 2.816 123.218 120.400 0.005 0.000 2.276 47 K HA 0.253 4.573 4.320 -0.000 0.000 0.285 47 K C -0.048 176.555 176.600 0.006 0.000 1.062 47 K CA -0.569 55.722 56.287 0.008 0.000 0.918 47 K CB 0.887 33.392 32.500 0.008 0.000 1.055 47 K HN 0.179 nan 8.250 nan 0.000 0.477 48 L N 3.185 124.413 121.223 0.009 0.000 2.371 48 L HA 0.150 4.490 4.340 -0.000 0.000 0.272 48 L C 0.319 177.196 176.870 0.011 0.000 1.124 48 L CA -0.002 54.842 54.840 0.007 0.000 0.816 48 L CB 0.744 42.809 42.059 0.011 0.000 1.129 48 L HN 0.606 nan 8.230 nan 0.000 0.448 49 D N 2.503 122.908 120.400 0.008 0.000 2.414 49 D HA 0.009 4.649 4.640 -0.000 0.000 0.242 49 D C 0.437 176.746 176.300 0.016 0.000 1.129 49 D CA 0.153 54.159 54.000 0.010 0.000 0.885 49 D CB 1.044 41.848 40.800 0.006 0.000 1.198 49 D HN 0.256 nan 8.370 nan 0.000 0.437 50 K N 2.110 122.519 120.400 0.015 0.000 2.183 50 K HA 0.047 4.367 4.320 -0.000 0.000 0.272 50 K C 0.051 176.655 176.600 0.006 0.000 1.113 50 K CA -0.263 56.035 56.287 0.017 0.000 0.949 50 K CB -0.157 32.354 32.500 0.020 0.000 1.365 50 K HN 0.320 nan 8.250 nan 0.000 0.420 51 N N 4.044 122.747 118.700 0.005 0.000 2.184 51 N HA 0.104 4.844 4.740 -0.000 0.000 0.234 51 N C -0.461 175.041 175.510 -0.013 0.000 1.282 51 N CA -0.302 52.747 53.050 -0.002 0.000 0.877 51 N CB 0.179 38.671 38.487 0.009 0.000 1.184 51 N HN 0.304 nan 8.380 nan 0.000 0.510 52 I N 0.978 121.531 120.570 -0.029 0.000 2.354 52 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 52 I C -0.177 175.864 176.117 -0.128 0.000 0.989 52 I CA -1.234 60.028 61.300 -0.064 0.000 1.188 52 I CB 2.403 40.373 38.000 -0.051 0.000 1.342 52 I HN -0.249 nan 8.210 nan 0.000 0.457 53 V N 6.825 126.659 119.914 -0.133 0.000 2.223 53 V HA 0.247 4.367 4.120 -0.000 0.000 0.249 53 V C 0.857 176.799 176.094 -0.253 0.000 1.233 53 V CA -0.328 61.876 62.300 -0.160 0.000 1.131 53 V CB -0.198 31.560 31.823 -0.109 0.000 1.298 53 V HN 0.794 nan 8.190 nan 0.000 0.498 54 A N 5.955 128.516 122.820 -0.432 0.000 2.340 54 A HA 0.714 5.034 4.320 -0.000 0.000 0.268 54 A C -0.191 177.011 177.584 -0.637 0.000 1.100 54 A CA -0.398 51.187 52.037 -0.754 0.000 0.803 54 A CB 0.391 18.412 19.000 -1.632 0.000 1.043 54 A HN 0.523 nan 8.150 nan 0.000 0.488 55 I N 2.502 122.826 120.570 -0.410 0.000 2.330 55 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 55 I C -0.052 176.097 176.117 0.054 0.000 1.001 55 I CA -0.444 60.763 61.300 -0.155 0.000 1.193 55 I CB 0.900 38.821 38.000 -0.131 0.000 1.345 55 I HN 0.652 nan 8.210 nan 0.000 0.461 56 D N 4.270 124.744 120.400 0.124 0.000 2.368 56 D HA 0.243 4.883 4.640 -0.000 0.000 0.240 56 D C 0.707 176.788 176.300 -0.364 0.000 1.169 56 D CA 0.225 54.249 54.000 0.040 0.000 0.906 56 D CB 1.283 42.075 40.800 -0.013 0.000 1.187 56 D HN 0.677 nan 8.370 nan 0.000 0.435 57 G N 0.012 108.366 108.800 -0.743 0.000 2.305 57 G HA2 0.385 4.345 3.960 -0.000 0.000 0.243 57 G HA3 0.385 4.345 3.960 -0.000 0.000 0.243 57 G C 1.034 175.014 174.900 -1.533 0.000 1.288 57 G CA 0.128 44.165 45.100 -1.772 0.000 0.901 57 G HN 0.925 nan 8.290 nan 0.000 0.516 58 G N 1.017 109.283 108.800 -0.891 0.000 2.212 58 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.266 58 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.266 58 G C 0.492 175.272 174.900 -0.201 0.000 0.978 58 G CA 0.658 45.589 45.100 -0.281 0.000 0.632 58 G HN 0.944 nan 8.290 nan 0.000 0.537 59 E N 0.981 121.027 120.200 -0.256 0.000 2.392 59 E HA 0.286 4.636 4.350 -0.000 0.000 0.264 59 E C -0.457 176.082 176.600 -0.103 0.000 1.024 59 E CA -0.380 55.930 56.400 -0.151 0.000 0.903 59 E CB 0.345 29.961 29.700 -0.139 0.000 0.963 59 E HN 0.137 nan 8.360 nan 0.000 0.432 60 D N 3.894 124.253 120.400 -0.068 0.000 2.338 60 D HA -0.035 4.605 4.640 -0.000 0.000 0.255 60 D C 1.105 177.374 176.300 -0.051 0.000 1.237 60 D CA -0.224 53.746 54.000 -0.049 0.000 0.883 60 D CB 1.187 41.967 40.800 -0.034 0.000 1.087 60 D HN 0.314 nan 8.370 nan 0.000 0.485 61 V N 2.212 122.095 119.914 -0.052 0.000 2.759 61 V HA -0.160 3.960 4.120 -0.000 0.000 0.256 61 V C 1.886 177.956 176.094 -0.041 0.000 1.080 61 V CA 1.996 64.265 62.300 -0.052 0.000 1.101 61 V CB -1.435 30.359 31.823 -0.048 0.000 0.698 61 V HN 0.662 nan 8.190 nan 0.000 0.477 62 T N -2.525 112.009 114.554 -0.033 0.000 3.055 62 T HA -0.003 4.347 4.350 -0.000 0.000 0.265 62 T C 1.618 176.302 174.700 -0.026 0.000 1.111 62 T CA 1.221 63.305 62.100 -0.026 0.000 1.118 62 T CB -0.371 68.485 68.868 -0.020 0.000 0.909 62 T HN 0.579 nan 8.240 nan 0.000 0.501 63 K N 0.857 121.239 120.400 -0.029 0.000 2.367 63 K HA 0.482 4.802 4.320 -0.000 0.000 0.194 63 K C 0.688 177.269 176.600 -0.032 0.000 1.027 63 K CA -0.081 56.190 56.287 -0.027 0.000 1.075 63 K CB 0.467 32.952 32.500 -0.025 0.000 0.845 63 K HN 0.400 nan 8.250 nan 0.000 0.529 64 A N 2.357 125.153 122.820 -0.040 0.000 2.404 64 A HA 0.090 4.410 4.320 -0.000 0.000 0.273 64 A C 0.125 177.683 177.584 -0.044 0.000 1.144 64 A CA -0.185 51.823 52.037 -0.048 0.000 0.806 64 A CB 0.136 19.097 19.000 -0.066 0.000 1.080 64 A HN 0.310 nan 8.150 nan 0.000 0.509 65 D N 1.001 121.377 120.400 -0.039 0.000 2.412 65 D HA 0.016 4.656 4.640 -0.000 0.000 0.298 65 D C 0.800 177.079 176.300 -0.035 0.000 1.136 65 D CA 0.827 54.806 54.000 -0.034 0.000 0.988 65 D CB -0.808 39.976 40.800 -0.025 0.000 1.712 65 D HN 0.550 nan 8.370 nan 0.000 0.503 66 S N 0.592 116.273 115.700 -0.032 0.000 2.632 66 S HA 0.667 5.137 4.470 -0.000 0.000 0.271 66 S C 0.510 175.087 174.600 -0.040 0.000 1.260 66 S CA -0.407 57.776 58.200 -0.028 0.000 1.010 66 S CB 1.553 64.742 63.200 -0.018 0.000 0.965 66 S HN 0.498 nan 8.310 nan 0.000 0.534 67 A N 1.462 124.261 122.820 -0.036 0.000 2.483 67 A HA 0.474 4.794 4.320 -0.000 0.000 0.238 67 A C 1.277 178.837 177.584 -0.041 0.000 1.070 67 A CA 0.151 52.160 52.037 -0.047 0.000 0.770 67 A CB -0.300 18.682 19.000 -0.030 0.000 1.008 67 A HN 1.371 nan 8.150 nan 0.000 0.497 68 T N -1.879 112.633 114.554 -0.070 0.000 2.986 68 T HA 0.577 4.927 4.350 -0.000 0.000 0.264 68 T C 0.242 174.951 174.700 0.016 0.000 0.964 68 T CA 0.614 62.698 62.100 -0.028 0.000 0.895 68 T CB 0.015 68.848 68.868 -0.059 0.000 1.163 68 T HN 1.708 nan 8.240 nan 0.000 0.517 69 A N 0.184 122.978 122.820 -0.042 0.000 2.449 69 A HA 0.925 5.245 4.320 -0.000 0.000 0.302 69 A C 0.875 178.484 177.584 0.041 0.000 1.048 69 A CA -0.324 51.738 52.037 0.042 0.000 0.708 69 A CB 1.279 20.258 19.000 -0.035 0.000 1.274 69 A HN 0.395 nan 8.150 nan 0.000 0.410 70 A N 0.668 123.533 122.820 0.075 0.000 2.095 70 A HA 0.655 4.975 4.320 -0.000 0.000 0.212 70 A C 0.979 178.607 177.584 0.073 0.000 1.162 70 A CA 1.430 53.502 52.037 0.059 0.000 0.753 70 A CB -0.104 18.927 19.000 0.052 0.000 0.840 70 A HN 2.438 nan 8.150 nan 0.000 0.468 71 A N -0.706 122.177 122.820 0.106 0.000 2.605 71 A HA 0.600 4.920 4.320 -0.000 0.000 0.294 71 A C -0.258 177.431 177.584 0.175 0.000 1.062 71 A CA 0.126 52.234 52.037 0.117 0.000 0.682 71 A CB 0.369 19.417 19.000 0.081 0.000 1.278 71 A HN 0.916 nan 8.150 nan 0.000 0.410 72 S N -0.061 115.754 115.700 0.191 0.000 2.651 72 S HA 0.742 5.212 4.470 -0.000 0.000 0.291 72 S C -0.515 174.179 174.600 0.157 0.000 1.141 72 S CA -0.648 57.692 58.200 0.234 0.000 1.027 72 S CB 1.512 64.875 63.200 0.272 0.000 1.043 72 S HN 1.213 nan 8.310 nan 0.000 0.530 73 V N 3.133 123.133 119.914 0.143 0.000 2.328 73 V HA 0.338 4.458 4.120 -0.000 0.000 0.278 73 V C 0.530 176.669 176.094 0.075 0.000 1.021 73 V CA -0.467 61.880 62.300 0.078 0.000 0.838 73 V CB 0.521 32.373 31.823 0.047 0.000 0.999 73 V HN 0.976 nan 8.190 nan 0.000 0.447 74 I N 3.795 124.399 120.570 0.057 0.000 2.731 74 I HA 0.188 4.358 4.170 -0.000 0.000 0.260 74 I C 1.145 177.265 176.117 0.004 0.000 1.138 74 I CA 0.775 62.108 61.300 0.054 0.000 1.461 74 I CB 0.203 38.240 38.000 0.061 0.000 1.128 74 I HN 0.573 nan 8.210 nan 0.000 0.438 78 I N 3.865 124.461 120.570 0.043 0.000 2.439 78 I HA 0.362 4.532 4.170 -0.000 0.000 0.285 78 I C -0.344 175.790 176.117 0.028 0.000 1.021 78 I CA -0.508 60.807 61.300 0.024 0.000 1.091 78 I CB 2.356 40.364 38.000 0.014 0.000 1.242 78 I HN 0.504 nan 8.210 nan 0.000 0.439 79 T N 6.962 121.528 114.554 0.020 0.000 2.770 79 T HA 0.334 4.684 4.350 -0.000 0.000 0.297 79 T C -2.449 172.260 174.700 0.014 0.000 0.997 79 T CA -1.379 60.732 62.100 0.018 0.000 0.949 79 T CB 1.100 69.977 68.868 0.014 0.000 0.941 79 T HN 0.212 nan 8.240 nan 0.000 0.457 80 P HA 0.292 nan 4.420 nan 0.000 0.266 80 P C 0.067 177.379 177.300 0.020 0.000 1.193 80 P CA 0.159 63.270 63.100 0.019 0.000 0.770 80 P CB 0.537 32.249 31.700 0.019 0.000 0.836 81 G N -0.112 108.704 108.800 0.027 0.000 2.574 81 G HA2 0.397 4.357 3.960 -0.000 0.000 0.299 81 G HA3 0.397 4.357 3.960 -0.000 0.000 0.299 81 G C 0.847 175.772 174.900 0.042 0.000 1.298 81 G CA -0.328 44.789 45.100 0.028 0.000 0.952 81 G HN 0.394 nan 8.290 nan 0.000 0.477 82 S N 0.233 115.955 115.700 0.036 0.000 2.368 82 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 82 S C 1.792 176.432 174.600 0.067 0.000 1.030 82 S CA 1.229 59.455 58.200 0.044 0.000 0.999 82 S CB -0.234 62.979 63.200 0.022 0.000 0.844 82 S HN 0.463 nan 8.310 nan 0.000 0.459 83 I N 0.642 121.241 120.570 0.047 0.000 3.341 83 I HA 0.209 4.379 4.170 -0.000 0.000 0.243 83 I C -0.001 176.179 176.117 0.106 0.000 1.094 83 I CA 0.052 61.389 61.300 0.061 0.000 1.507 83 I CB -0.085 37.907 38.000 -0.015 0.000 1.441 83 I HN 0.199 nan 8.210 nan 0.000 0.465 84 N N 1.433 120.171 118.700 0.063 0.000 2.240 84 N HA 0.402 5.142 4.740 -0.000 0.000 0.302 84 N C -2.607 172.916 175.510 0.022 0.000 1.106 84 N CA -1.364 51.718 53.050 0.053 0.000 0.778 84 N CB 1.618 40.132 38.487 0.045 0.000 1.431 84 N HN -0.044 nan 8.380 nan 0.000 0.479 85 P HA 0.198 nan 4.420 nan 0.000 0.277 85 P C -0.579 176.708 177.300 -0.022 0.000 1.271 85 P CA -0.171 62.927 63.100 -0.003 0.000 0.795 85 P CB 0.570 32.268 31.700 -0.004 0.000 1.101 86 T N -1.697 112.850 114.554 -0.013 0.000 2.807 86 T HA 0.755 5.105 4.350 -0.000 0.000 0.279 86 T C -0.190 174.503 174.700 -0.013 0.000 0.993 86 T CA -0.669 61.421 62.100 -0.016 0.000 0.970 86 T CB 0.379 69.244 68.868 -0.005 0.000 0.950 86 T HN 0.243 nan 8.240 nan 0.000 0.441 87 I N 2.551 123.108 120.570 -0.021 0.000 2.686 87 I HA 0.558 4.728 4.170 -0.000 0.000 0.295 87 I C -0.189 175.921 176.117 -0.012 0.000 1.114 87 I CA -0.948 60.343 61.300 -0.014 0.000 1.038 87 I CB 2.631 40.615 38.000 -0.027 0.000 1.238 87 I HN 0.932 nan 8.210 nan 0.000 0.420 88 S N 6.214 121.911 115.700 -0.005 0.000 2.542 88 S HA 0.854 5.324 4.470 -0.000 0.000 0.293 88 S C -0.884 173.707 174.600 -0.014 0.000 1.089 88 S CA -0.713 57.478 58.200 -0.016 0.000 0.961 88 S CB 2.567 65.761 63.200 -0.011 0.000 1.062 88 S HN 0.633 nan 8.310 nan 0.000 0.483 89 I N 0.934 121.490 120.570 -0.023 0.000 2.827 89 I HA 0.576 4.746 4.170 -0.000 0.000 0.298 89 I C -1.572 174.531 176.117 -0.023 0.000 1.235 89 I CA -0.285 61.004 61.300 -0.019 0.000 1.021 89 I CB 2.415 40.411 38.000 -0.006 0.000 1.259 89 I HN 0.802 nan 8.210 nan 0.000 0.427 90 T N 7.184 121.726 114.554 -0.020 0.000 2.840 90 T HA 0.590 4.940 4.350 -0.000 0.000 0.287 90 T C -0.725 173.968 174.700 -0.012 0.000 0.991 90 T CA -0.357 61.730 62.100 -0.021 0.000 0.964 90 T CB 1.083 69.941 68.868 -0.017 0.000 0.954 90 T HN 0.286 nan 8.240 nan 0.000 0.438 91 L N 2.042 123.251 121.223 -0.022 0.000 2.342 91 L HA 0.823 5.163 4.340 -0.000 0.000 0.271 91 L C 0.683 177.506 176.870 -0.078 0.000 1.008 91 L CA -1.051 53.780 54.840 -0.015 0.000 0.818 91 L CB 1.880 43.938 42.059 -0.001 0.000 1.296 91 L HN 0.729 nan 8.230 nan 0.000 0.427 92 G N 1.343 110.098 108.800 -0.075 0.000 2.368 92 G HA2 0.618 4.578 3.960 -0.000 0.000 0.320 92 G HA3 0.618 4.578 3.960 -0.000 0.000 0.320 92 G C -0.815 173.997 174.900 -0.148 0.000 1.158 92 G CA -0.414 44.480 45.100 -0.344 0.000 0.912 92 G HN 0.478 nan 8.290 nan 0.000 0.456 93 V N 0.705 120.492 119.914 -0.212 0.000 3.040 93 V HA 0.809 4.929 4.120 -0.000 0.000 0.312 93 V C -0.930 175.215 176.094 0.085 0.000 1.115 93 V CA -1.448 60.849 62.300 -0.005 0.000 0.998 93 V CB 1.971 33.779 31.823 -0.025 0.000 1.042 93 V HN 0.605 nan 8.190 nan 0.000 0.433 94 L N 5.062 126.366 121.223 0.136 0.000 2.277 94 L HA 0.812 5.152 4.340 -0.000 0.000 0.284 94 L C -0.461 176.453 176.870 0.072 0.000 1.028 94 L CA -0.065 54.876 54.840 0.168 0.000 0.835 94 L CB 0.415 42.567 42.059 0.155 0.000 1.215 94 L HN 0.850 nan 8.230 nan 0.000 0.425 95 I N 0.608 121.207 120.570 0.049 0.000 3.095 95 I HA 0.565 4.735 4.170 -0.000 0.000 0.310 95 I C -0.869 175.230 176.117 -0.030 0.000 1.196 95 I CA -1.175 60.091 61.300 -0.056 0.000 0.985 95 I CB 2.006 39.882 38.000 -0.207 0.000 1.250 95 I HN 0.306 nan 8.210 nan 0.000 0.446 96 K N 1.390 121.770 120.400 -0.034 0.000 2.126 96 K HA 0.338 4.658 4.320 -0.000 0.000 0.257 96 K C 0.932 177.520 176.600 -0.020 0.000 1.007 96 K CA -0.352 55.942 56.287 0.011 0.000 0.928 96 K CB 1.206 33.710 32.500 0.007 0.000 1.013 96 K HN 0.669 nan 8.250 nan 0.000 0.473 97 S N 1.242 116.977 115.700 0.058 0.000 2.383 97 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 97 S C 1.644 176.252 174.600 0.014 0.000 1.030 97 S CA 1.653 59.899 58.200 0.076 0.000 1.002 97 S CB -0.366 62.888 63.200 0.091 0.000 0.829 97 S HN 0.780 nan 8.310 nan 0.000 0.467 98 N N 1.780 120.482 118.700 0.003 0.000 2.244 98 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 98 N C 1.567 177.062 175.510 -0.026 0.000 1.016 98 N CA 1.203 54.251 53.050 -0.005 0.000 0.866 98 N CB -0.311 38.176 38.487 -0.000 0.000 0.980 98 N HN 0.326 nan 8.380 nan 0.000 0.430 99 V N 1.820 121.703 119.914 -0.050 0.000 2.548 99 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 99 V C 2.844 178.881 176.094 -0.094 0.000 1.055 99 V CA 1.423 63.682 62.300 -0.068 0.000 1.065 99 V CB -0.777 30.997 31.823 -0.081 0.000 0.681 99 V HN 0.410 nan 8.190 nan 0.000 0.462 100 R N 0.392 120.808 120.500 -0.140 0.000 2.073 100 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 100 R C 2.193 178.468 176.300 -0.043 0.000 1.134 100 R CA 2.288 58.307 56.100 -0.135 0.000 0.952 100 R CB -0.644 29.575 30.300 -0.136 0.000 0.850 100 R HN 0.500 nan 8.270 nan 0.000 0.433 101 T N 1.597 116.139 114.554 -0.020 0.000 2.788 101 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 101 T C 1.662 176.361 174.700 -0.003 0.000 1.044 101 T CA 1.172 63.272 62.100 -0.000 0.000 1.139 101 T CB -0.011 68.861 68.868 0.007 0.000 0.867 101 T HN 0.217 nan 8.240 nan 0.000 0.454 102 K N 1.063 121.456 120.400 -0.011 0.000 2.148 102 K HA 0.160 4.480 4.320 -0.000 0.000 0.204 102 K C 2.171 178.767 176.600 -0.006 0.000 1.050 102 K CA 0.752 57.034 56.287 -0.008 0.000 0.942 102 K CB -0.534 31.959 32.500 -0.011 0.000 0.724 102 K HN 0.409 nan 8.250 nan 0.000 0.446 103 I N 1.048 121.610 120.570 -0.013 0.000 2.286 103 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 103 I C 2.063 178.190 176.117 0.016 0.000 1.104 103 I CA 1.123 62.422 61.300 -0.003 0.000 1.397 103 I CB -0.215 37.776 38.000 -0.015 0.000 1.072 103 I HN 0.206 nan 8.210 nan 0.000 0.417 104 E N 0.825 121.035 120.200 0.017 0.000 2.077 104 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 104 E C 2.053 178.675 176.600 0.037 0.000 0.989 104 E CA 1.279 57.701 56.400 0.036 0.000 0.800 104 E CB -0.069 29.650 29.700 0.031 0.000 0.746 104 E HN 0.510 nan 8.360 nan 0.000 0.452 105 E N 0.602 120.815 120.200 0.022 0.000 2.106 105 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 105 E C 1.997 178.605 176.600 0.014 0.000 0.984 105 E CA 0.895 57.305 56.400 0.018 0.000 0.806 105 E CB 0.041 29.747 29.700 0.011 0.000 0.750 105 E HN -0.061 nan 8.360 nan 0.000 0.458 106 K N 0.844 121.251 120.400 0.011 0.000 2.057 106 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 106 K C 1.893 178.495 176.600 0.003 0.000 1.050 106 K CA 0.861 57.150 56.287 0.004 0.000 0.935 106 K CB -0.338 32.164 32.500 0.003 0.000 0.715 106 K HN -0.062 nan 8.250 nan 0.000 0.439 107 V N 0.305 120.230 119.914 0.019 0.000 2.295 107 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 107 V C 2.363 178.455 176.094 -0.004 0.000 1.049 107 V CA 2.139 64.450 62.300 0.018 0.000 1.024 107 V CB -0.734 31.146 31.823 0.095 0.000 0.648 107 V HN 0.498 nan 8.190 nan 0.000 0.447 108 S N 0.398 116.116 115.700 0.030 0.000 2.370 108 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 108 S C 2.307 176.904 174.600 -0.004 0.000 1.033 108 S CA 2.133 60.349 58.200 0.026 0.000 1.011 108 S CB -0.392 62.833 63.200 0.041 0.000 0.852 108 S HN 0.840 nan 8.310 nan 0.000 0.457 109 S N 1.154 116.850 115.700 -0.006 0.000 2.368 109 S HA -0.015 4.455 4.470 -0.000 0.000 0.225 109 S C 1.831 176.414 174.600 -0.029 0.000 1.030 109 S CA 1.329 59.521 58.200 -0.013 0.000 0.999 109 S CB -0.772 62.423 63.200 -0.009 0.000 0.844 109 S HN 0.612 nan 8.310 nan 0.000 0.459 110 I N 0.832 121.377 120.570 -0.042 0.000 2.286 110 I HA -0.026 4.144 4.170 -0.000 0.000 0.245 110 I C 2.460 178.526 176.117 -0.085 0.000 1.104 110 I CA 0.652 61.917 61.300 -0.058 0.000 1.397 110 I CB -0.369 37.593 38.000 -0.063 0.000 1.072 110 I HN 0.254 nan 8.210 nan 0.000 0.417 111 L N 0.646 121.798 121.223 -0.117 0.000 2.079 111 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 111 L C 2.376 179.196 176.870 -0.082 0.000 1.081 111 L CA 1.966 56.711 54.840 -0.159 0.000 0.752 111 L CB -0.509 41.423 42.059 -0.212 0.000 0.896 111 L HN 0.247 nan 8.230 nan 0.000 0.433 112 Q N -1.560 118.212 119.800 -0.046 0.000 2.331 112 Q HA 0.051 4.391 4.340 -0.000 0.000 0.203 112 Q C 2.089 178.075 176.000 -0.024 0.000 0.944 112 Q CA 0.811 56.600 55.803 -0.023 0.000 0.892 112 Q CB -0.016 28.717 28.738 -0.009 0.000 0.983 112 Q HN 0.669 nan 8.270 nan 0.000 0.482 113 A N 0.441 123.243 122.820 -0.031 0.000 1.831 113 A HA 0.037 4.357 4.320 -0.000 0.000 0.213 113 A C 1.149 178.714 177.584 -0.031 0.000 1.223 113 A CA 0.863 52.884 52.037 -0.027 0.000 0.604 113 A CB 0.088 19.071 19.000 -0.028 0.000 0.878 113 A HN 0.133 nan 8.150 nan 0.000 0.450 114 S N -2.115 113.559 115.700 -0.043 0.000 2.673 114 S HA 0.515 4.985 4.470 -0.000 0.000 0.256 114 S C 0.531 175.095 174.600 -0.061 0.000 1.141 114 S CA 0.088 58.261 58.200 -0.045 0.000 1.109 114 S CB 0.891 64.065 63.200 -0.044 0.000 1.101 114 S HN 0.955 nan 8.310 nan 0.000 0.471 115 A N 3.072 125.855 122.820 -0.061 0.000 1.917 115 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 115 A C 2.169 179.713 177.584 -0.067 0.000 1.182 115 A CA 2.569 54.553 52.037 -0.088 0.000 0.633 115 A CB -1.400 17.558 19.000 -0.070 0.000 0.819 115 A HN 1.142 nan 8.150 nan 0.000 0.448 116 T N -2.607 111.923 114.554 -0.040 0.000 3.113 116 T HA 0.035 4.385 4.350 -0.000 0.000 0.263 116 T C 0.356 174.978 174.700 -0.129 0.000 1.143 116 T CA 0.574 62.644 62.100 -0.050 0.000 1.090 116 T CB -0.343 68.447 68.868 -0.131 0.000 0.922 116 T HN 0.323 nan 8.240 nan 0.000 0.521 120 I N 1.882 122.504 120.570 0.086 0.000 2.410 120 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 120 I C -0.498 175.657 176.117 0.064 0.000 1.009 120 I CA -0.894 60.450 61.300 0.073 0.000 1.111 120 I CB 1.824 39.876 38.000 0.087 0.000 1.262 120 I HN 0.334 nan 8.210 nan 0.000 0.443 121 K N 7.763 128.193 120.400 0.050 0.000 2.394 121 K HA 0.583 4.903 4.320 -0.000 0.000 0.260 121 K C -1.338 175.285 176.600 0.038 0.000 0.967 121 K CA -0.305 56.009 56.287 0.044 0.000 0.855 121 K CB 0.967 33.489 32.500 0.036 0.000 1.101 121 K HN 0.515 nan 8.250 nan 0.000 0.433 122 L N 3.416 124.660 121.223 0.036 0.000 2.334 122 L HA 0.551 4.891 4.340 -0.000 0.000 0.277 122 L C 1.124 178.011 176.870 0.028 0.000 1.075 122 L CA -0.856 54.003 54.840 0.033 0.000 0.804 122 L CB 1.462 43.538 42.059 0.028 0.000 1.174 122 L HN 0.826 nan 8.230 nan 0.000 0.438 123 G N 1.504 110.322 108.800 0.031 0.000 2.531 123 G HA2 0.116 4.076 3.960 -0.000 0.000 0.253 123 G HA3 0.116 4.076 3.960 -0.000 0.000 0.253 123 G C -0.074 174.837 174.900 0.017 0.000 1.439 123 G CA -0.718 44.398 45.100 0.027 0.000 1.056 123 G HN 0.631 nan 8.290 nan 0.000 0.555 124 N N 0.672 119.380 118.700 0.014 0.000 2.475 124 N HA 0.199 4.939 4.740 -0.000 0.000 0.267 124 N C 0.489 175.982 175.510 -0.029 0.000 1.169 124 N CA 0.053 53.099 53.050 -0.006 0.000 0.947 124 N CB 1.303 39.788 38.487 -0.004 0.000 1.061 124 N HN 0.515 nan 8.380 nan 0.000 0.466 125 S N 1.249 116.911 115.700 -0.064 0.000 2.632 125 S HA 0.248 4.718 4.470 -0.000 0.000 0.271 125 S C 0.354 174.814 174.600 -0.234 0.000 1.260 125 S CA -1.108 57.007 58.200 -0.141 0.000 1.010 125 S CB 0.941 64.074 63.200 -0.113 0.000 0.965 125 S HN 0.615 nan 8.310 nan 0.000 0.534 126 N N 0.758 119.170 118.700 -0.479 0.000 2.453 126 N HA 0.082 4.822 4.740 -0.000 0.000 0.253 126 N C 0.052 175.388 175.510 -0.290 0.000 1.252 126 N CA -0.406 52.319 53.050 -0.543 0.000 0.917 126 N CB 0.564 38.345 38.487 -1.177 0.000 1.117 126 N HN 0.744 nan 8.380 nan 0.000 0.442 127 K N 0.529 120.812 120.400 -0.195 0.000 2.314 127 K HA 0.069 4.389 4.320 -0.000 0.000 0.198 127 K C 0.055 176.624 176.600 -0.051 0.000 1.045 127 K CA 0.667 56.898 56.287 -0.095 0.000 0.988 127 K CB 0.264 32.731 32.500 -0.056 0.000 0.783 127 K HN 0.500 nan 8.250 nan 0.000 0.484 128 K N 1.784 122.118 120.400 -0.110 0.000 2.360 128 K HA 0.162 4.482 4.320 -0.000 0.000 0.235 128 K C 0.239 176.824 176.600 -0.025 0.000 1.077 128 K CA -0.094 56.165 56.287 -0.047 0.000 1.035 128 K CB 1.102 33.405 32.500 -0.329 0.000 1.623 128 K HN 0.106 nan 8.250 nan 0.000 0.462 129 Q N 0.788 120.681 119.800 0.156 0.000 2.324 129 Q HA 0.022 4.362 4.340 -0.000 0.000 0.207 129 Q C 0.078 176.322 176.000 0.406 0.000 0.928 129 Q CA 0.685 56.593 55.803 0.174 0.000 0.890 129 Q CB 0.766 29.550 28.738 0.077 0.000 1.001 129 Q HN 0.445 nan 8.270 nan 0.000 0.517 130 E N -0.247 120.234 120.200 0.468 0.000 2.292 130 E HA 0.150 4.500 4.350 -0.000 0.000 0.272 130 E C -1.779 174.879 176.600 0.095 0.000 0.881 130 E CA -0.723 55.867 56.400 0.318 0.000 0.754 130 E CB 1.409 31.192 29.700 0.138 0.000 1.201 130 E HN -0.009 nan 8.360 nan 0.000 0.425 131 Y N 4.767 124.716 120.300 -0.586 0.000 2.486 131 Y HA 0.186 4.736 4.550 -0.000 0.000 0.348 131 Y C -0.297 175.345 175.900 -0.429 0.000 1.000 131 Y CA -0.320 57.178 58.100 -1.002 0.000 1.253 131 Y CB 0.309 37.966 38.460 -1.339 0.000 1.140 131 Y HN 0.317 nan 8.280 nan 0.000 0.526 132 K N 2.542 122.564 120.400 -0.630 0.000 2.120 132 K HA 0.107 4.427 4.320 -0.000 0.000 0.245 132 K C 1.396 177.701 176.600 -0.492 0.000 1.024 132 K CA 0.463 56.495 56.287 -0.424 0.000 0.906 132 K CB 0.446 32.782 32.500 -0.273 0.000 1.051 132 K HN 0.752 nan 8.250 nan 0.000 0.491 133 T N -2.190 112.197 114.554 -0.278 0.000 3.007 133 T HA -0.129 4.221 4.350 -0.000 0.000 0.270 133 T C 0.789 175.353 174.700 -0.227 0.000 1.107 133 T CA 1.144 63.112 62.100 -0.221 0.000 1.118 133 T CB -0.198 68.594 68.868 -0.126 0.000 0.889 133 T HN 0.584 nan 8.240 nan 0.000 0.506 134 D N 1.374 121.627 120.400 -0.246 0.000 2.395 134 D HA 0.044 4.684 4.640 -0.000 0.000 0.226 134 D C 0.101 176.251 176.300 -0.251 0.000 1.146 134 D CA -0.307 53.576 54.000 -0.195 0.000 0.830 134 D CB -0.814 39.909 40.800 -0.130 0.000 0.958 134 D HN 0.616 nan 8.370 nan 0.000 0.501 135 E N -1.125 118.797 120.200 -0.463 0.000 2.340 135 E HA -0.125 4.225 4.350 -0.000 0.000 0.240 135 E C -0.576 175.798 176.600 -0.378 0.000 1.154 135 E CA 0.624 56.694 56.400 -0.551 0.000 0.717 135 E CB -1.769 27.858 29.700 -0.122 0.000 1.250 135 E HN 0.574 nan 8.360 nan 0.000 0.386 136 A N -0.127 122.369 122.820 -0.539 0.000 2.594 136 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 136 A C -1.227 176.238 177.584 -0.199 0.000 1.071 136 A CA -0.813 51.139 52.037 -0.142 0.000 0.685 136 A CB 0.887 19.857 19.000 -0.050 0.000 1.285 136 A HN 0.203 nan 8.150 nan 0.000 0.405 137 W N 0.767 122.129 121.300 0.104 0.000 2.237 137 W HA 0.549 5.209 4.660 0.000 0.000 0.335 137 W C 0.806 177.340 176.519 0.024 0.000 1.230 137 W CA 1.346 58.758 57.345 0.110 0.000 1.253 137 W CB 1.637 31.176 29.460 0.132 0.000 1.129 137 W HN 1.069 nan 8.180 nan 0.000 0.590 138 G N 0.930 109.897 108.800 0.279 0.000 2.687 138 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 138 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 138 G C -1.064 173.917 174.900 0.135 0.000 1.420 138 G CA -1.156 44.031 45.100 0.144 0.000 0.796 138 G HN 0.669 nan 8.290 nan 0.000 0.485 142 D N 6.358 126.749 120.400 -0.015 0.000 2.411 142 D HA 0.358 4.998 4.640 -0.000 0.000 0.225 142 D C 0.345 176.634 176.300 -0.018 0.000 1.156 142 D CA 0.025 54.012 54.000 -0.022 0.000 0.874 142 D CB 1.120 41.909 40.800 -0.018 0.000 1.034 142 D HN 0.480 nan 8.370 nan 0.000 0.502 143 L N 2.040 123.250 121.223 -0.023 0.000 2.592 143 L HA 0.110 4.450 4.340 -0.000 0.000 0.227 143 L C 0.785 177.650 176.870 -0.008 0.000 1.127 143 L CA -0.144 54.689 54.840 -0.012 0.000 0.884 143 L CB -0.054 41.998 42.059 -0.011 0.000 1.065 143 L HN 0.172 nan 8.230 nan 0.000 0.457 144 S N 1.670 117.362 115.700 -0.014 0.000 2.575 144 S HA -0.045 4.425 4.470 -0.000 0.000 0.295 144 S C 0.853 175.454 174.600 0.002 0.000 1.267 144 S CA -0.025 58.170 58.200 -0.008 0.000 1.074 144 S CB 0.110 63.302 63.200 -0.013 0.000 0.829 144 S HN 0.482 nan 8.310 nan 0.000 0.497 145 N N -0.768 117.938 118.700 0.009 0.000 2.828 145 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 145 N C -0.394 175.128 175.510 0.021 0.000 1.044 145 N CA 0.449 53.507 53.050 0.015 0.000 0.851 145 N CB -1.389 37.105 38.487 0.011 0.000 1.136 145 N HN 0.576 nan 8.380 nan 0.000 0.572 146 L N 1.800 123.035 121.223 0.020 0.000 2.453 146 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 146 L C 0.693 177.587 176.870 0.040 0.000 1.182 146 L CA 0.466 55.322 54.840 0.027 0.000 0.858 146 L CB 0.468 42.538 42.059 0.019 0.000 1.120 146 L HN 0.127 nan 8.230 nan 0.000 0.474 147 E N 4.972 125.206 120.200 0.057 0.000 2.145 147 E HA 0.501 4.851 4.350 -0.000 0.000 0.270 147 E C -1.513 175.153 176.600 0.111 0.000 0.906 147 E CA -0.584 55.867 56.400 0.085 0.000 0.761 147 E CB 0.879 30.637 29.700 0.097 0.000 1.116 147 E HN 0.663 nan 8.360 nan 0.000 0.408 148 L N 4.657 125.941 121.223 0.101 0.000 2.330 148 L HA 0.627 4.967 4.340 -0.000 0.000 0.271 148 L C -0.775 176.187 176.870 0.152 0.000 1.013 148 L CA -1.117 53.759 54.840 0.059 0.000 0.816 148 L CB 1.045 43.122 42.059 0.029 0.000 1.287 148 L HN 0.598 nan 8.230 nan 0.000 0.435 149 Y N 0.092 120.420 120.300 0.047 0.000 2.638 149 Y HA 0.687 5.237 4.550 0.000 0.000 0.335 149 Y C -3.102 172.824 175.900 0.044 0.000 1.155 149 Y CA -3.230 54.884 58.100 0.023 0.000 1.046 149 Y CB 0.653 39.112 38.460 -0.001 0.000 1.303 149 Y HN 0.244 nan 8.280 nan 0.000 0.460 150 P HA 0.311 nan 4.420 nan 0.000 0.275 150 P C 0.501 177.885 177.300 0.140 0.000 1.227 150 P CA -0.050 63.118 63.100 0.114 0.000 0.781 150 P CB 1.160 32.801 31.700 -0.100 0.000 0.906 151 I N 0.502 121.122 120.570 0.083 0.000 2.252 151 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 151 I C 1.068 177.250 176.117 0.108 0.000 1.102 151 I CA 1.730 63.076 61.300 0.076 0.000 1.385 151 I CB -0.075 37.953 38.000 0.047 0.000 1.064 151 I HN 0.493 nan 8.210 nan 0.000 0.414 152 S N -1.844 113.916 115.700 0.100 0.000 2.615 152 S HA 0.557 5.027 4.470 -0.000 0.000 0.268 152 S C 0.219 174.866 174.600 0.078 0.000 1.146 152 S CA -0.353 57.891 58.200 0.073 0.000 0.818 152 S CB 1.160 64.398 63.200 0.063 0.000 1.111 152 S HN 0.032 nan 8.310 nan 0.000 0.465 153 A N 1.231 124.077 122.820 0.044 0.000 1.933 153 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 153 A C 1.944 179.596 177.584 0.114 0.000 1.175 153 A CA 1.735 53.805 52.037 0.055 0.000 0.628 153 A CB -0.879 18.134 19.000 0.022 0.000 0.814 153 A HN 0.822 nan 8.150 nan 0.000 0.444 154 K N -0.510 119.940 120.400 0.083 0.000 2.148 154 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 154 K C 2.065 178.719 176.600 0.091 0.000 1.050 154 K CA 1.016 57.349 56.287 0.078 0.000 0.942 154 K CB -0.202 32.329 32.500 0.051 0.000 0.724 154 K HN 0.440 nan 8.250 nan 0.000 0.446 155 A N 0.416 123.299 122.820 0.106 0.000 2.067 155 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 155 A C 0.641 178.303 177.584 0.131 0.000 1.156 155 A CA 0.088 52.182 52.037 0.095 0.000 0.683 155 A CB -0.247 18.803 19.000 0.083 0.000 0.808 155 A HN 0.267 nan 8.150 nan 0.000 0.455 156 F N 0.682 120.638 119.950 0.010 0.000 2.429 156 F HA 0.490 5.017 4.527 -0.000 0.000 0.348 156 F C 0.416 176.221 175.800 0.009 0.000 1.109 156 F CA 0.272 58.277 58.000 0.009 0.000 1.232 156 F CB 0.806 39.816 39.000 0.017 0.000 1.157 156 F HN -0.018 nan 8.300 nan 0.000 0.564 157 S N 6.886 122.118 115.700 -0.779 0.000 2.536 157 S HA 0.701 5.171 4.470 -0.000 0.000 0.271 157 S C -1.499 172.629 174.600 -0.786 0.000 1.134 157 S CA -0.713 57.164 58.200 -0.538 0.000 0.897 157 S CB 1.047 64.095 63.200 -0.253 0.000 1.094 157 S HN 0.765 nan 8.310 nan 0.000 0.473 158 I N 3.327 123.647 120.570 -0.418 0.000 2.752 158 I HA 0.690 4.860 4.170 -0.000 0.000 0.295 158 I C -1.198 174.857 176.117 -0.103 0.000 1.219 158 I CA -0.161 60.977 61.300 -0.270 0.000 1.030 158 I CB 2.106 40.035 38.000 -0.119 0.000 1.259 158 I HN 0.795 nan 8.210 nan 0.000 0.423 159 S N 7.181 122.835 115.700 -0.076 0.000 2.541 159 S HA 0.732 5.202 4.470 -0.000 0.000 0.280 159 S C -1.055 173.536 174.600 -0.015 0.000 1.112 159 S CA -0.719 57.461 58.200 -0.033 0.000 0.925 159 S CB 1.869 65.047 63.200 -0.037 0.000 1.067 159 S HN 0.502 nan 8.310 nan 0.000 0.479 160 I N 1.720 122.297 120.570 0.012 0.000 2.468 160 I HA 0.434 4.604 4.170 -0.000 0.000 0.285 160 I C -0.649 175.512 176.117 0.073 0.000 1.039 160 I CA -0.381 60.943 61.300 0.040 0.000 1.074 160 I CB 1.906 39.934 38.000 0.045 0.000 1.228 160 I HN 0.701 nan 8.210 nan 0.000 0.436 161 E N 7.842 128.073 120.200 0.051 0.000 2.210 161 E HA 0.421 4.771 4.350 -0.000 0.000 0.266 161 E C -2.563 173.970 176.600 -0.112 0.000 0.883 161 E CA -1.891 54.509 56.400 0.000 0.000 0.761 161 E CB 2.571 32.253 29.700 -0.030 0.000 1.156 161 E HN 0.268 nan 8.360 nan 0.000 0.412 162 P HA 0.052 nan 4.420 nan 0.000 0.277 162 P C -0.526 176.596 177.300 -0.297 0.000 1.240 162 P CA -0.213 62.492 63.100 -0.658 0.000 0.798 162 P CB 1.254 32.630 31.700 -0.541 0.000 0.979 163 T N -1.959 112.448 114.554 -0.245 0.000 2.865 163 T HA 0.370 4.720 4.350 -0.000 0.000 0.294 163 T C 0.292 174.973 174.700 -0.032 0.000 1.119 163 T CA -0.614 61.441 62.100 -0.075 0.000 1.007 163 T CB 1.557 70.438 68.868 0.021 0.000 1.225 163 T HN 0.176 nan 8.240 nan 0.000 0.515 164 E N 0.717 120.916 120.200 -0.002 0.000 2.501 164 E HA 0.332 4.682 4.350 -0.000 0.000 0.200 164 E C 0.666 177.277 176.600 0.018 0.000 1.016 164 E CA -0.249 56.153 56.400 0.004 0.000 0.921 164 E CB -0.111 29.586 29.700 -0.005 0.000 1.034 164 E HN 0.582 nan 8.360 nan 0.000 0.468 168 V N 1.787 121.710 119.914 0.014 0.000 2.409 168 V HA 0.581 4.701 4.120 -0.000 0.000 0.291 168 V C 0.820 176.926 176.094 0.020 0.000 1.020 168 V CA -0.192 62.122 62.300 0.024 0.000 0.848 168 V CB 0.958 32.793 31.823 0.020 0.000 0.990 168 V HN 1.205 nan 8.190 nan 0.000 0.430 169 S N 5.012 120.728 115.700 0.027 0.000 2.589 169 S HA 0.219 4.689 4.470 -0.000 0.000 0.265 169 S C 1.022 175.630 174.600 0.015 0.000 1.342 169 S CA -0.470 57.741 58.200 0.018 0.000 1.005 169 S CB 0.667 63.880 63.200 0.023 0.000 0.909 169 S HN 0.581 nan 8.310 nan 0.000 0.555 170 K N 1.032 121.437 120.400 0.008 0.000 2.280 170 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 170 K C 0.779 177.385 176.600 0.009 0.000 1.047 170 K CA 1.304 57.595 56.287 0.007 0.000 0.942 170 K CB -0.766 31.736 32.500 0.002 0.000 0.739 170 K HN 0.896 nan 8.250 nan 0.000 0.457 171 D N -0.762 119.645 120.400 0.012 0.000 2.388 171 D HA 0.215 4.855 4.640 -0.000 0.000 0.221 171 D C 0.762 177.074 176.300 0.020 0.000 1.133 171 D CA 0.124 54.132 54.000 0.014 0.000 0.831 171 D CB -0.086 40.721 40.800 0.011 0.000 0.962 171 D HN 0.126 nan 8.370 nan 0.000 0.502 175 Y N 2.031 122.367 120.300 0.059 0.000 2.436 175 Y HA 0.255 4.805 4.550 -0.000 0.000 0.336 175 Y C -0.586 175.346 175.900 0.053 0.000 1.049 175 Y CA 0.292 58.437 58.100 0.075 0.000 1.294 175 Y CB 0.285 38.757 38.460 0.020 0.000 1.179 175 Y HN 0.414 nan 8.280 nan 0.000 0.520 176 H N 5.282 124.199 119.070 -0.256 0.000 2.529 176 H HA 0.512 5.068 4.556 -0.000 0.000 0.348 176 H C -0.666 174.431 175.328 -0.386 0.000 1.152 176 H CA -0.699 55.211 56.048 -0.230 0.000 1.202 176 H CB 1.369 31.059 29.762 -0.120 0.000 1.562 176 H HN 0.588 nan 8.280 nan 0.000 0.515 177 I N 3.951 124.432 120.570 -0.149 0.000 2.339 177 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 177 I C -0.339 175.734 176.117 -0.072 0.000 0.994 177 I CA -0.361 60.839 61.300 -0.168 0.000 1.191 177 I CB 0.981 38.903 38.000 -0.129 0.000 1.343 177 I HN 0.364 nan 8.210 nan 0.000 0.458 178 I N 5.602 126.129 120.570 -0.070 0.000 2.328 178 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 178 I C -0.116 175.975 176.117 -0.044 0.000 1.012 178 I CA -0.079 61.197 61.300 -0.040 0.000 1.195 178 I CB 1.273 39.256 38.000 -0.027 0.000 1.350 178 I HN 0.484 nan 8.210 nan 0.000 0.464 179 S N 7.584 123.253 115.700 -0.051 0.000 2.433 179 S HA 0.654 5.124 4.470 -0.000 0.000 0.310 179 S C -0.290 174.246 174.600 -0.107 0.000 1.097 179 S CA -0.499 57.662 58.200 -0.064 0.000 1.103 179 S CB 1.040 64.205 63.200 -0.058 0.000 0.992 179 S HN 0.357 nan 8.310 nan 0.000 0.469 180 I N 2.677 123.179 120.570 -0.114 0.000 2.498 180 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 180 I C -0.694 175.310 176.117 -0.190 0.000 1.032 180 I CA -0.666 60.512 61.300 -0.203 0.000 1.073 180 I CB 1.945 39.886 38.000 -0.099 0.000 1.251 180 I HN 0.422 nan 8.210 nan 0.000 0.426 181 D N 3.476 123.695 120.400 -0.302 0.000 2.523 181 D HA 0.437 5.077 4.640 -0.000 0.000 0.236 181 D C 0.374 176.582 176.300 -0.154 0.000 1.094 181 D CA -0.133 53.762 54.000 -0.175 0.000 0.942 181 D CB 2.340 43.054 40.800 -0.143 0.000 1.447 181 D HN 0.859 nan 8.370 nan 0.000 0.479 182 G N 0.658 109.436 108.800 -0.038 0.000 2.225 182 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.264 182 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.264 182 G C -0.149 174.815 174.900 0.106 0.000 1.060 182 G CA 0.130 45.255 45.100 0.042 0.000 0.833 182 G HN 0.296 nan 8.290 nan 0.000 0.498 183 L N -0.941 120.310 121.223 0.047 0.000 2.332 183 L HA 0.952 5.292 4.340 -0.000 0.000 0.269 183 L C 0.713 177.513 176.870 -0.116 0.000 1.016 183 L CA -0.439 54.404 54.840 0.006 0.000 0.809 183 L CB 2.208 44.281 42.059 0.024 0.000 1.280 183 L HN 0.297 nan 8.230 nan 0.000 0.447 184 T N -1.222 113.148 114.554 -0.307 0.000 2.647 184 T HA 0.561 4.911 4.350 -0.000 0.000 0.295 184 T C -1.287 173.114 174.700 -0.499 0.000 1.126 184 T CA -0.264 61.630 62.100 -0.344 0.000 1.040 184 T CB 2.098 70.768 68.868 -0.331 0.000 1.472 184 T HN 0.731 nan 8.240 nan 0.000 0.500 185 T N -0.640 113.719 114.554 -0.325 0.000 2.840 185 T HA 0.483 4.833 4.350 -0.000 0.000 0.317 185 T C 0.653 175.396 174.700 0.072 0.000 1.401 185 T CA 0.263 62.288 62.100 -0.124 0.000 1.028 185 T CB 1.102 69.953 68.868 -0.028 0.000 1.317 185 T HN 0.782 nan 8.240 nan 0.000 0.495 186 S N 1.739 117.574 115.700 0.226 0.000 2.558 186 S HA 0.158 4.628 4.470 -0.000 0.000 0.217 186 S C 0.734 175.392 174.600 0.096 0.000 0.975 186 S CA -0.138 58.174 58.200 0.186 0.000 0.912 186 S CB -0.263 63.055 63.200 0.197 0.000 0.776 186 S HN 0.750 nan 8.310 nan 0.000 0.526 187 Q N 0.800 120.642 119.800 0.071 0.000 2.313 187 Q HA 0.416 4.756 4.340 -0.000 0.000 0.266 187 Q C 1.094 177.107 176.000 0.021 0.000 0.989 187 Q CA 0.216 56.039 55.803 0.034 0.000 0.890 187 Q CB 0.659 29.414 28.738 0.028 0.000 1.200 187 Q HN 0.418 nan 8.270 nan 0.000 0.396 188 G N 2.145 110.945 108.800 -0.001 0.000 2.777 188 G HA2 0.058 4.018 3.960 -0.000 0.000 0.211 188 G HA3 0.058 4.018 3.960 -0.000 0.000 0.211 188 G C -0.142 174.755 174.900 -0.004 0.000 1.149 188 G CA 0.566 45.661 45.100 -0.008 0.000 0.785 188 G HN 0.674 nan 8.290 nan 0.000 0.536 189 S N -1.389 114.308 115.700 -0.005 0.000 2.625 189 S HA 0.767 5.237 4.470 -0.000 0.000 0.271 189 S C -1.451 173.148 174.600 -0.001 0.000 1.161 189 S CA -0.870 57.328 58.200 -0.003 0.000 0.820 189 S CB 2.014 65.209 63.200 -0.008 0.000 1.137 189 S HN 0.056 nan 8.310 nan 0.000 0.470 190 L N 0.694 121.917 121.223 -0.000 0.000 2.445 190 L HA 0.596 4.936 4.340 -0.000 0.000 0.262 190 L C -2.905 173.964 176.870 -0.002 0.000 0.974 190 L CA -2.249 52.590 54.840 -0.001 0.000 0.822 190 L CB 2.932 44.991 42.059 0.000 0.000 1.339 190 L HN 0.468 nan 8.230 nan 0.000 0.409 191 P HA 0.243 nan 4.420 nan 0.000 0.276 191 P C -1.143 176.156 177.300 -0.002 0.000 1.230 191 P CA -0.266 62.832 63.100 -0.003 0.000 0.776 191 P CB 1.203 32.900 31.700 -0.005 0.000 0.888 192 V N 0.663 120.577 119.914 0.000 0.000 3.160 192 V HA 0.813 4.933 4.120 -0.000 0.000 0.310 192 V C -1.243 174.853 176.094 0.003 0.000 1.181 192 V CA -0.958 61.344 62.300 0.002 0.000 1.047 192 V CB 2.095 33.921 31.823 0.004 0.000 1.068 192 V HN 0.710 nan 8.190 nan 0.000 0.441 193 C N 0.993 120.296 119.300 0.005 0.000 2.782 193 C HA 0.828 5.288 4.460 -0.000 0.000 0.328 193 C C 0.765 175.756 174.990 0.001 0.000 1.145 193 C CA -0.004 59.015 59.018 0.002 0.000 1.358 193 C CB 0.368 28.112 27.740 0.006 0.000 1.841 193 C HN 1.235 nan 8.230 nan 0.000 0.477 194 C N 2.560 121.857 119.300 -0.006 0.000 1.709 194 C HA 0.630 5.090 4.460 -0.000 0.000 0.096 194 C C 2.452 177.429 174.990 -0.022 0.000 2.842 194 C CA 0.618 59.631 59.018 -0.009 0.000 1.887 194 C CB -0.639 27.096 27.740 -0.008 0.000 2.592 194 C HN 1.055 nan 8.230 nan 0.000 0.275 195 A N 0.450 123.253 122.820 -0.028 0.000 1.851 195 A HA 0.257 4.577 4.320 -0.000 0.000 0.216 195 A C 1.201 178.742 177.584 -0.072 0.000 1.195 195 A CA 2.269 54.279 52.037 -0.045 0.000 0.622 195 A CB -1.103 17.873 19.000 -0.040 0.000 0.831 195 A HN 1.026 nan 8.150 nan 0.000 0.444 196 A N -1.354 121.426 122.820 -0.067 0.000 2.281 196 A HA 0.542 4.862 4.320 -0.000 0.000 0.329 196 A C 1.384 178.925 177.584 -0.071 0.000 1.122 196 A CA 0.394 52.379 52.037 -0.087 0.000 0.850 196 A CB 0.635 19.590 19.000 -0.074 0.000 1.207 196 A HN 1.001 nan 8.150 nan 0.000 0.495 197 S N -0.553 115.098 115.700 -0.082 0.000 2.469 197 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 197 S C 1.202 175.785 174.600 -0.028 0.000 0.998 197 S CA 1.781 59.952 58.200 -0.048 0.000 0.957 197 S CB -0.850 62.322 63.200 -0.046 0.000 0.764 197 S HN 1.244 nan 8.310 nan 0.000 0.514 198 T N -1.979 112.555 114.554 -0.033 0.000 3.188 198 T HA 0.249 4.599 4.350 -0.000 0.000 0.250 198 T C 0.061 174.749 174.700 -0.020 0.000 1.077 198 T CA -0.243 61.843 62.100 -0.022 0.000 0.967 198 T CB -0.124 68.730 68.868 -0.024 0.000 1.006 198 T HN 0.131 nan 8.240 nan 0.000 0.552 199 D N 2.071 122.458 120.400 -0.022 0.000 2.894 199 D HA 0.215 4.855 4.640 -0.000 0.000 0.248 199 D C 0.141 176.434 176.300 -0.011 0.000 1.291 199 D CA -0.130 53.859 54.000 -0.017 0.000 0.840 199 D CB 0.365 41.152 40.800 -0.021 0.000 1.044 199 D HN 0.522 nan 8.370 nan 0.000 0.484 200 K N 0.081 120.476 120.400 -0.008 0.000 2.295 200 K HA 0.503 4.823 4.320 -0.000 0.000 0.270 200 K C 0.728 177.326 176.600 -0.004 0.000 1.011 200 K CA -0.149 56.135 56.287 -0.004 0.000 0.953 200 K CB 1.349 33.848 32.500 -0.003 0.000 0.956 200 K HN 0.121 nan 8.250 nan 0.000 0.477 201 G N -0.061 108.738 108.800 -0.002 0.000 2.682 201 G HA2 0.489 4.449 3.960 -0.000 0.000 0.303 201 G HA3 0.489 4.449 3.960 -0.000 0.000 0.303 201 G C -1.721 173.178 174.900 -0.001 0.000 1.341 201 G CA -0.593 44.505 45.100 -0.002 0.000 0.784 201 G HN 0.340 nan 8.290 nan 0.000 0.497 202 V N 0.523 120.436 119.914 -0.001 0.000 2.525 202 V HA 0.680 4.800 4.120 -0.000 0.000 0.299 202 V C 0.238 176.332 176.094 0.001 0.000 1.034 202 V CA -0.562 61.737 62.300 -0.001 0.000 0.863 202 V CB 1.244 33.065 31.823 -0.003 0.000 0.999 202 V HN 1.297 nan 8.190 nan 0.000 0.423 203 A N 4.145 126.966 122.820 0.002 0.000 2.269 203 A HA 0.671 4.991 4.320 -0.000 0.000 0.302 203 A C -0.076 177.511 177.584 0.005 0.000 1.266 203 A CA -0.438 51.602 52.037 0.005 0.000 0.894 203 A CB 0.488 19.492 19.000 0.007 0.000 1.147 203 A HN 0.732 nan 8.150 nan 0.000 0.537 204 K N 2.717 123.121 120.400 0.007 0.000 2.339 204 K HA 0.348 4.668 4.320 -0.000 0.000 0.286 204 K C 0.429 177.037 176.600 0.014 0.000 1.050 204 K CA 0.074 56.366 56.287 0.008 0.000 0.956 204 K CB 0.184 32.689 32.500 0.009 0.000 0.990 204 K HN 0.656 nan 8.250 nan 0.000 0.475 205 I N 0.294 120.873 120.570 0.015 0.000 4.288 205 I HA 0.483 4.653 4.170 -0.000 0.000 0.331 205 I C 0.668 176.804 176.117 0.032 0.000 1.322 205 I CA -0.397 60.915 61.300 0.020 0.000 1.149 205 I CB 0.817 38.825 38.000 0.013 0.000 1.112 205 I HN 0.531 nan 8.210 nan 0.000 0.403 206 G N 0.400 109.226 108.800 0.042 0.000 2.554 206 G HA2 0.268 4.228 3.960 -0.000 0.000 0.306 206 G HA3 0.268 4.228 3.960 -0.000 0.000 0.306 206 G C -2.119 172.846 174.900 0.108 0.000 1.320 206 G CA -0.667 44.480 45.100 0.078 0.000 0.800 206 G HN 0.081 nan 8.290 nan 0.000 0.481 207 Y N 0.478 120.789 120.300 0.018 0.000 2.526 207 Y HA 0.581 5.131 4.550 -0.000 0.000 0.330 207 Y C 0.140 176.052 175.900 0.020 0.000 1.156 207 Y CA -0.311 57.800 58.100 0.019 0.000 1.419 207 Y CB 0.334 38.808 38.460 0.022 0.000 1.250 207 Y HN 0.292 nan 8.280 nan 0.000 0.540 208 I N 7.317 127.524 120.570 -0.606 0.000 2.382 208 I HA 0.429 4.599 4.170 -0.000 0.000 0.285 208 I C 0.350 175.941 176.117 -0.876 0.000 1.007 208 I CA -0.721 60.247 61.300 -0.554 0.000 1.142 208 I CB 0.886 38.739 38.000 -0.245 0.000 1.289 208 I HN 0.864 nan 8.210 nan 0.000 0.453 209 A N 0.000 122.320 122.820 -0.833 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 51.749 52.037 -0.480 0.000 0.836 209 A CB 0.000 18.927 19.000 -0.121 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486