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 3p9i_1_D DATA FIRST_RESID 10 DATA SEQUENCE ASADEDACMF ALQLASSSVL PMTLKNAIEL GLLEILVAAG GKSLTPTEVA DATA SEQUENCE AKLPSAANPE APDMVDRILR LLASYNVVTC LVEEGKDGRL SRSYGAAPVC DATA SEQUENCE KFLTPNEDGV SMAALALMNQ DKVLMESWYY LKDAVLDGGI PFNKAYGMSA DATA SEQUENCE FEYHGTDPRF NRVFNEGMKN HSIIITKKLL ELYHGFEGLG TLVDVGGGVG DATA SEQUENCE ATVAAIAAHY PTIKGVNFDL PHVISEAPQF PGVTHVGGDM FKEVPSGDTI DATA SEQUENCE LMKWILHDWS DQHCATLLKN CYDALPAHGK VVLVQCILPV NPEANPSSQG DATA SEQUENCE VFHVDMIMLA HNPGGRERYE REFQALARGA GFTGVKSTYI YANAWAIEFT DATA SEQUENCE K 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.591 177.584 0.012 0.000 1.274 10 A CA 0.000 52.043 52.037 0.010 0.000 0.836 10 A CB 0.000 19.006 19.000 0.010 0.000 0.831 11 S N 0.262 115.967 115.700 0.010 0.000 2.374 11 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 11 S C 2.096 176.703 174.600 0.012 0.000 1.037 11 S CA 3.014 61.220 58.200 0.009 0.000 1.024 11 S CB -0.450 62.753 63.200 0.005 0.000 0.861 11 S HN 1.922 nan 8.310 nan 0.000 0.456 12 A N 0.843 123.670 122.820 0.011 0.000 1.858 12 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 12 A C 1.933 179.531 177.584 0.024 0.000 1.190 12 A CA 2.048 54.093 52.037 0.014 0.000 0.617 12 A CB -1.161 17.846 19.000 0.012 0.000 0.827 12 A HN 0.557 nan 8.150 nan 0.000 0.443 13 D N -1.000 119.414 120.400 0.023 0.000 2.117 13 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 13 D C 1.985 178.305 176.300 0.035 0.000 0.987 13 D CA 1.488 55.505 54.000 0.029 0.000 0.829 13 D CB -0.135 40.678 40.800 0.022 0.000 0.961 13 D HN 0.712 nan 8.370 nan 0.000 0.460 14 E N 0.215 120.432 120.200 0.029 0.000 2.106 14 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 14 E C 1.130 177.756 176.600 0.044 0.000 0.984 14 E CA 1.267 57.686 56.400 0.031 0.000 0.806 14 E CB 0.094 29.807 29.700 0.022 0.000 0.750 14 E HN 0.134 nan 8.360 nan 0.000 0.458 15 D N 0.178 120.602 120.400 0.040 0.000 2.144 15 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 15 D C 1.774 178.131 176.300 0.095 0.000 0.984 15 D CA 1.457 55.485 54.000 0.047 0.000 0.834 15 D CB -0.220 40.590 40.800 0.017 0.000 0.955 15 D HN 0.342 nan 8.370 nan 0.000 0.465 16 A N -0.095 122.784 122.820 0.097 0.000 1.898 16 A HA -0.157 4.162 4.320 -0.000 0.000 0.216 16 A C 2.379 180.051 177.584 0.146 0.000 1.181 16 A CA 1.279 53.408 52.037 0.153 0.000 0.620 16 A CB -1.083 17.981 19.000 0.107 0.000 0.819 16 A HN 0.438 nan 8.150 nan 0.000 0.442 17 C N -0.492 118.860 119.300 0.087 0.000 2.440 17 C HA -0.038 4.422 4.460 -0.000 0.000 0.278 17 C C 2.782 177.815 174.990 0.070 0.000 1.295 17 C CA 1.413 60.467 59.018 0.059 0.000 1.738 17 C CB -1.231 26.532 27.740 0.038 0.000 1.987 17 C HN 0.622 nan 8.230 nan 0.000 0.492 18 M N -0.673 118.982 119.600 0.092 0.000 2.175 18 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 18 M C 2.024 178.424 176.300 0.167 0.000 1.063 18 M CA 1.562 56.922 55.300 0.099 0.000 1.119 18 M CB -0.734 31.915 32.600 0.083 0.000 1.377 18 M HN 0.465 nan 8.290 nan 0.000 0.415 19 F N 1.550 121.508 119.950 0.014 0.000 2.186 19 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 19 F C 2.363 178.174 175.800 0.019 0.000 1.090 19 F CA 1.190 59.202 58.000 0.020 0.000 1.307 19 F CB -0.671 38.341 39.000 0.020 0.000 1.019 19 F HN 0.041 nan 8.300 nan 0.000 0.489 20 A N 0.567 123.355 122.820 -0.053 0.000 1.902 20 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 20 A C 2.396 179.913 177.584 -0.111 0.000 1.181 20 A CA 1.676 53.611 52.037 -0.169 0.000 0.623 20 A CB -1.150 17.804 19.000 -0.076 0.000 0.818 20 A HN 0.460 nan 8.150 nan 0.000 0.443 21 L N -0.864 120.342 121.223 -0.029 0.000 2.046 21 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 21 L C 2.919 179.786 176.870 -0.004 0.000 1.077 21 L CA 1.814 56.648 54.840 -0.011 0.000 0.747 21 L CB -0.432 41.637 42.059 0.017 0.000 0.896 21 L HN 0.625 nan 8.230 nan 0.000 0.432 22 Q N 0.362 120.178 119.800 0.027 0.000 2.084 22 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 22 Q C 2.357 178.361 176.000 0.006 0.000 0.978 22 Q CA 1.466 57.309 55.803 0.067 0.000 0.844 22 Q CB -0.037 28.806 28.738 0.175 0.000 0.898 22 Q HN 0.508 nan 8.270 nan 0.000 0.426 23 L N 0.258 121.413 121.223 -0.113 0.000 2.083 23 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 23 L C 2.500 179.298 176.870 -0.121 0.000 1.083 23 L CA 0.915 55.649 54.840 -0.177 0.000 0.752 23 L CB -0.539 41.295 42.059 -0.375 0.000 0.899 23 L HN 0.296 nan 8.230 nan 0.000 0.433 24 A N -0.535 122.225 122.820 -0.101 0.000 2.125 24 A HA -0.124 4.195 4.320 -0.000 0.000 0.219 24 A C 1.893 179.447 177.584 -0.050 0.000 1.156 24 A CA 1.615 53.608 52.037 -0.073 0.000 0.671 24 A CB -0.351 18.614 19.000 -0.058 0.000 0.794 24 A HN 0.504 nan 8.150 nan 0.000 0.459 25 S N -1.151 114.529 115.700 -0.034 0.000 2.941 25 S HA 0.147 4.617 4.470 -0.000 0.000 0.251 25 S C 0.827 175.419 174.600 -0.013 0.000 1.029 25 S CA 0.426 58.616 58.200 -0.017 0.000 1.062 25 S CB -0.433 62.770 63.200 0.005 0.000 0.977 25 S HN 0.627 nan 8.310 nan 0.000 0.552 26 S N 1.381 117.059 115.700 -0.038 0.000 2.603 26 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 26 S C 1.608 176.157 174.600 -0.084 0.000 0.972 26 S CA 0.477 58.649 58.200 -0.046 0.000 0.935 26 S CB -0.720 62.445 63.200 -0.059 0.000 0.769 26 S HN 0.725 nan 8.310 nan 0.000 0.536 27 S N 0.548 116.201 115.700 -0.077 0.000 2.527 27 S HA 0.107 4.577 4.470 -0.000 0.000 0.222 27 S C 1.548 176.114 174.600 -0.056 0.000 0.985 27 S CA 0.306 58.455 58.200 -0.086 0.000 0.921 27 S CB -0.576 62.580 63.200 -0.074 0.000 0.772 27 S HN 0.343 nan 8.310 nan 0.000 0.529 28 V N 1.803 121.698 119.914 -0.033 0.000 2.287 28 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 28 V C 2.431 178.507 176.094 -0.030 0.000 1.053 28 V CA 1.853 64.148 62.300 -0.009 0.000 1.027 28 V CB -0.858 30.985 31.823 0.032 0.000 0.646 28 V HN 0.494 nan 8.190 nan 0.000 0.447 29 L N 1.693 122.862 121.223 -0.091 0.000 1.970 29 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 29 L C 0.222 177.029 176.870 -0.105 0.000 1.071 29 L CA 2.600 57.339 54.840 -0.168 0.000 0.751 29 L CB -1.865 39.930 42.059 -0.440 0.000 0.889 29 L HN 0.259 nan 8.230 nan 0.000 0.432 30 P HA -0.189 nan 4.420 nan 0.000 0.215 30 P C 1.737 179.025 177.300 -0.020 0.000 1.153 30 P CA 1.761 64.828 63.100 -0.055 0.000 0.853 30 P CB -0.233 31.424 31.700 -0.071 0.000 0.788 31 M N -0.956 118.633 119.600 -0.020 0.000 2.254 31 M HA -0.015 4.464 4.480 -0.000 0.000 0.265 31 M C 2.023 178.328 176.300 0.009 0.000 1.066 31 M CA 1.446 56.748 55.300 0.004 0.000 1.123 31 M CB -2.258 30.346 32.600 0.007 0.000 1.388 31 M HN -0.068 nan 8.290 nan 0.000 0.425 32 T N 1.492 116.046 114.554 0.001 0.000 2.812 32 T HA -0.060 4.290 4.350 -0.000 0.000 0.264 32 T C 1.879 176.583 174.700 0.008 0.000 1.042 32 T CA 0.895 62.999 62.100 0.007 0.000 1.140 32 T CB -0.264 68.611 68.868 0.012 0.000 0.870 32 T HN 0.232 nan 8.240 nan 0.000 0.445 33 L N 1.669 122.895 121.223 0.005 0.000 2.046 33 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 33 L C 2.323 179.207 176.870 0.024 0.000 1.077 33 L CA 1.855 56.703 54.840 0.014 0.000 0.747 33 L CB -0.539 41.527 42.059 0.011 0.000 0.896 33 L HN 0.075 nan 8.230 nan 0.000 0.432 34 K N -0.670 119.746 120.400 0.027 0.000 2.032 34 K HA -0.208 4.111 4.320 -0.000 0.000 0.209 34 K C 1.905 178.526 176.600 0.035 0.000 1.048 34 K CA 1.806 58.116 56.287 0.039 0.000 0.927 34 K CB -0.192 32.336 32.500 0.046 0.000 0.712 34 K HN 0.500 nan 8.250 nan 0.000 0.441 35 N N 0.296 119.013 118.700 0.028 0.000 2.270 35 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 35 N C 1.729 177.249 175.510 0.017 0.000 1.016 35 N CA 1.025 54.090 53.050 0.024 0.000 0.870 35 N CB -0.051 38.448 38.487 0.019 0.000 0.979 35 N HN 0.274 nan 8.380 nan 0.000 0.431 36 A N 1.358 124.185 122.820 0.012 0.000 1.972 36 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 36 A C 2.226 179.819 177.584 0.014 0.000 1.169 36 A CA 0.813 52.853 52.037 0.005 0.000 0.635 36 A CB -0.431 18.569 19.000 -0.000 0.000 0.810 36 A HN 0.161 nan 8.150 nan 0.000 0.446 37 I N -0.702 119.882 120.570 0.024 0.000 2.233 37 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 37 I C 2.421 178.555 176.117 0.028 0.000 1.093 37 I CA 1.326 62.644 61.300 0.030 0.000 1.380 37 I CB -0.408 37.616 38.000 0.040 0.000 1.067 37 I HN 0.400 nan 8.210 nan 0.000 0.413 38 E N 0.765 120.983 120.200 0.030 0.000 2.153 38 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 38 E C 2.260 178.874 176.600 0.023 0.000 0.988 38 E CA 1.079 57.497 56.400 0.030 0.000 0.811 38 E CB -0.059 29.662 29.700 0.034 0.000 0.746 38 E HN 0.484 nan 8.360 nan 0.000 0.466 39 L N -0.724 120.510 121.223 0.019 0.000 2.156 39 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 39 L C 1.587 178.465 176.870 0.013 0.000 1.095 39 L CA 0.794 55.643 54.840 0.014 0.000 0.770 39 L CB -0.076 41.988 42.059 0.008 0.000 0.914 39 L HN 0.363 nan 8.230 nan 0.000 0.439 40 G N -0.870 107.938 108.800 0.014 0.000 2.134 40 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.209 40 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.209 40 G C 0.762 175.668 174.900 0.011 0.000 0.993 40 G CA 0.208 45.316 45.100 0.014 0.000 0.669 40 G HN 0.226 nan 8.290 nan 0.000 0.519 41 L N -0.213 121.014 121.223 0.007 0.000 2.046 41 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 41 L C 3.006 179.881 176.870 0.008 0.000 1.077 41 L CA 1.688 56.528 54.840 0.001 0.000 0.747 41 L CB -0.531 41.518 42.059 -0.017 0.000 0.896 41 L HN 0.356 nan 8.230 nan 0.000 0.432 42 L N -0.588 120.643 121.223 0.014 0.000 2.093 42 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 42 L C 2.484 179.365 176.870 0.019 0.000 1.085 42 L CA 1.149 56.002 54.840 0.021 0.000 0.755 42 L CB -0.633 41.443 42.059 0.029 0.000 0.904 42 L HN 0.326 nan 8.230 nan 0.000 0.435 43 E N 0.608 120.817 120.200 0.015 0.000 2.106 43 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 43 E C 2.299 178.906 176.600 0.011 0.000 0.984 43 E CA 1.063 57.469 56.400 0.011 0.000 0.806 43 E CB -0.067 29.639 29.700 0.010 0.000 0.750 43 E HN 0.515 nan 8.360 nan 0.000 0.458 44 I N 1.111 121.690 120.570 0.015 0.000 2.202 44 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 44 I C 2.385 178.516 176.117 0.023 0.000 1.091 44 I CA 1.004 62.314 61.300 0.017 0.000 1.368 44 I CB -0.214 37.798 38.000 0.019 0.000 1.058 44 I HN 0.103 nan 8.210 nan 0.000 0.410 45 L N -0.069 121.171 121.223 0.028 0.000 2.046 45 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 45 L C 2.570 179.457 176.870 0.027 0.000 1.077 45 L CA 1.027 55.890 54.840 0.039 0.000 0.747 45 L CB -0.649 41.441 42.059 0.051 0.000 0.896 45 L HN 0.095 nan 8.230 nan 0.000 0.432 46 V N 0.115 120.039 119.914 0.017 0.000 2.515 46 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 46 V C 2.679 178.774 176.094 0.001 0.000 1.058 46 V CA 1.651 63.953 62.300 0.004 0.000 1.064 46 V CB -0.843 30.976 31.823 -0.007 0.000 0.675 46 V HN 0.474 nan 8.190 nan 0.000 0.461 47 A N -0.046 122.777 122.820 0.005 0.000 2.067 47 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 47 A C 2.163 179.751 177.584 0.007 0.000 1.158 47 A CA 1.378 53.417 52.037 0.004 0.000 0.661 47 A CB -0.422 18.582 19.000 0.005 0.000 0.801 47 A HN 0.565 nan 8.150 nan 0.000 0.452 48 A N -1.203 121.625 122.820 0.013 0.000 2.259 48 A HA 0.452 4.772 4.320 -0.000 0.000 0.208 48 A C 1.684 179.275 177.584 0.012 0.000 1.201 48 A CA 1.215 53.261 52.037 0.015 0.000 0.824 48 A CB -1.224 17.791 19.000 0.024 0.000 0.838 48 A HN 1.872 nan 8.150 nan 0.000 0.485 49 G N -0.590 108.214 108.800 0.007 0.000 2.556 49 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.283 49 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.283 49 G C 1.137 176.042 174.900 0.008 0.000 1.177 49 G CA 0.164 45.266 45.100 0.004 0.000 0.978 49 G HN 1.314 nan 8.290 nan 0.000 0.554 50 G N 0.492 109.297 108.800 0.008 0.000 3.088 50 G HA2 0.392 4.352 3.960 -0.000 0.000 0.217 50 G HA3 0.392 4.352 3.960 -0.000 0.000 0.217 50 G C 0.722 175.630 174.900 0.013 0.000 1.159 50 G CA 1.190 46.297 45.100 0.011 0.000 0.760 50 G HN 0.743 nan 8.290 nan 0.000 0.550 51 K N 0.773 121.180 120.400 0.013 0.000 2.276 51 K HA 0.336 4.656 4.320 -0.000 0.000 0.259 51 K C -0.385 176.227 176.600 0.020 0.000 1.001 51 K CA -0.175 56.120 56.287 0.013 0.000 0.927 51 K CB 0.431 32.938 32.500 0.012 0.000 0.969 51 K HN 0.045 nan 8.250 nan 0.000 0.490 52 S N 2.556 118.265 115.700 0.015 0.000 2.475 52 S HA 0.445 4.915 4.470 -0.000 0.000 0.298 52 S C -0.617 173.999 174.600 0.026 0.000 1.119 52 S CA -0.818 57.394 58.200 0.019 0.000 1.085 52 S CB 0.686 63.878 63.200 -0.013 0.000 1.028 52 S HN 0.413 nan 8.310 nan 0.000 0.489 53 L N 2.584 123.842 121.223 0.059 0.000 2.334 53 L HA 0.537 4.877 4.340 -0.000 0.000 0.273 53 L C 0.812 177.739 176.870 0.095 0.000 1.013 53 L CA -0.930 53.951 54.840 0.068 0.000 0.816 53 L CB 1.859 43.964 42.059 0.076 0.000 1.278 53 L HN 0.658 nan 8.230 nan 0.000 0.431 54 T N -1.711 112.886 114.554 0.071 0.000 2.868 54 T HA 0.226 4.576 4.350 -0.000 0.000 0.292 54 T C -2.004 172.774 174.700 0.130 0.000 1.028 54 T CA -1.552 60.599 62.100 0.085 0.000 1.059 54 T CB 1.269 70.166 68.868 0.048 0.000 0.991 54 T HN 0.328 nan 8.240 nan 0.000 0.531 55 P HA -0.064 nan 4.420 nan 0.000 0.216 55 P C 1.599 178.942 177.300 0.073 0.000 1.150 55 P CA 1.111 64.290 63.100 0.131 0.000 0.837 55 P CB -0.213 31.569 31.700 0.136 0.000 0.786 56 T N -0.599 113.992 114.554 0.062 0.000 2.746 56 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 56 T C 1.613 176.336 174.700 0.038 0.000 1.039 56 T CA 1.299 63.424 62.100 0.042 0.000 1.142 56 T CB -0.667 68.222 68.868 0.035 0.000 0.866 56 T HN 0.320 nan 8.240 nan 0.000 0.444 57 E N 0.385 120.611 120.200 0.043 0.000 2.110 57 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 57 E C 2.342 178.964 176.600 0.037 0.000 0.988 57 E CA 0.846 57.268 56.400 0.037 0.000 0.804 57 E CB -0.173 29.550 29.700 0.039 0.000 0.745 57 E HN 0.250 nan 8.360 nan 0.000 0.458 58 V N 1.260 121.203 119.914 0.047 0.000 2.307 58 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 58 V C 2.328 178.437 176.094 0.025 0.000 1.045 58 V CA 1.813 64.135 62.300 0.038 0.000 1.024 58 V CB -0.710 31.138 31.823 0.042 0.000 0.651 58 V HN 0.316 nan 8.190 nan 0.000 0.449 59 A N 0.072 122.907 122.820 0.025 0.000 1.978 59 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 59 A C 2.408 180.003 177.584 0.018 0.000 1.170 59 A CA 2.033 54.081 52.037 0.018 0.000 0.636 59 A CB -0.736 18.276 19.000 0.019 0.000 0.810 59 A HN 0.582 nan 8.150 nan 0.000 0.448 60 A N -0.095 122.737 122.820 0.020 0.000 1.933 60 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 60 A C 1.966 179.559 177.584 0.015 0.000 1.175 60 A CA 1.699 53.746 52.037 0.017 0.000 0.628 60 A CB -0.377 18.634 19.000 0.018 0.000 0.814 60 A HN 0.536 nan 8.150 nan 0.000 0.444 61 K N -0.543 119.867 120.400 0.017 0.000 2.525 61 K HA 0.193 4.513 4.320 -0.000 0.000 0.192 61 K C -0.532 176.076 176.600 0.013 0.000 1.029 61 K CA 0.030 56.326 56.287 0.015 0.000 1.029 61 K CB -0.148 32.362 32.500 0.016 0.000 0.814 61 K HN 0.402 nan 8.250 nan 0.000 0.503 62 L N 1.865 123.096 121.223 0.013 0.000 2.288 62 L HA 0.162 4.502 4.340 -0.000 0.000 0.283 62 L C -1.798 175.079 176.870 0.011 0.000 1.072 62 L CA -1.792 53.055 54.840 0.012 0.000 0.862 62 L CB 0.860 42.925 42.059 0.011 0.000 1.245 62 L HN -0.140 nan 8.230 nan 0.000 0.432 63 P HA -0.218 nan 4.420 nan 0.000 0.216 63 P C 1.595 178.901 177.300 0.010 0.000 1.157 63 P CA 1.094 64.200 63.100 0.010 0.000 0.880 63 P CB 0.340 32.046 31.700 0.009 0.000 0.791 64 S N -1.383 114.323 115.700 0.011 0.000 2.561 64 S HA 0.148 4.618 4.470 -0.000 0.000 0.225 64 S C 0.910 175.516 174.600 0.011 0.000 0.977 64 S CA 0.010 58.216 58.200 0.011 0.000 0.926 64 S CB -1.021 62.186 63.200 0.012 0.000 0.769 64 S HN 0.099 nan 8.310 nan 0.000 0.533 65 A N 1.405 124.231 122.820 0.011 0.000 2.500 65 A HA 0.554 4.874 4.320 -0.000 0.000 0.285 65 A C 0.469 178.059 177.584 0.011 0.000 1.183 65 A CA 0.381 52.425 52.037 0.011 0.000 0.851 65 A CB -0.467 18.540 19.000 0.011 0.000 1.091 65 A HN 0.627 nan 8.150 nan 0.000 0.521 66 A N 3.925 126.751 122.820 0.011 0.000 3.165 66 A HA 0.565 4.885 4.320 -0.000 0.000 0.331 66 A C -0.142 177.448 177.584 0.010 0.000 1.034 66 A CA -0.488 51.555 52.037 0.010 0.000 0.906 66 A CB -0.301 18.705 19.000 0.010 0.000 1.054 66 A HN 0.878 nan 8.150 nan 0.000 0.484 67 N N 0.704 119.410 118.700 0.010 0.000 2.578 67 N HA 0.397 5.137 4.740 -0.000 0.000 0.282 67 N C -2.709 172.807 175.510 0.011 0.000 1.119 67 N CA -1.284 51.773 53.050 0.011 0.000 0.948 67 N CB 1.840 40.334 38.487 0.011 0.000 1.546 67 N HN -0.084 nan 8.380 nan 0.000 0.525 68 P HA -0.070 nan 4.420 nan 0.000 0.219 68 P C 0.014 177.322 177.300 0.013 0.000 1.146 68 P CA 1.222 64.329 63.100 0.012 0.000 0.808 68 P CB 0.311 32.018 31.700 0.011 0.000 0.779 69 E N -1.008 119.200 120.200 0.013 0.000 2.489 69 E HA 0.114 4.464 4.350 -0.000 0.000 0.193 69 E C 1.834 178.443 176.600 0.014 0.000 1.057 69 E CA 0.149 56.557 56.400 0.014 0.000 0.866 69 E CB -0.201 29.507 29.700 0.013 0.000 0.916 69 E HN 0.176 nan 8.360 nan 0.000 0.500 70 A N 2.472 125.300 122.820 0.013 0.000 1.892 70 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 70 A C -0.266 177.326 177.584 0.014 0.000 1.188 70 A CA 1.349 53.393 52.037 0.012 0.000 0.631 70 A CB -1.412 17.595 19.000 0.012 0.000 0.822 70 A HN 0.150 nan 8.150 nan 0.000 0.447 71 P HA -0.157 nan 4.420 nan 0.000 0.215 71 P C 0.941 178.259 177.300 0.030 0.000 1.153 71 P CA 1.674 64.791 63.100 0.027 0.000 0.853 71 P CB -0.075 31.643 31.700 0.031 0.000 0.788 72 D N -1.305 119.112 120.400 0.027 0.000 2.117 72 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 72 D C 1.862 178.174 176.300 0.020 0.000 0.987 72 D CA 1.300 55.317 54.000 0.029 0.000 0.829 72 D CB -0.524 40.291 40.800 0.025 0.000 0.961 72 D HN 0.024 nan 8.370 nan 0.000 0.460 73 M N -0.564 119.043 119.600 0.011 0.000 2.117 73 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 73 M C 2.224 178.516 176.300 -0.013 0.000 1.065 73 M CA 0.750 56.051 55.300 0.003 0.000 1.114 73 M CB -0.060 32.543 32.600 0.004 0.000 1.361 73 M HN -0.022 nan 8.290 nan 0.000 0.408 74 V N 0.535 120.439 119.914 -0.017 0.000 2.343 74 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 74 V C 2.081 178.115 176.094 -0.100 0.000 1.051 74 V CA 2.076 64.347 62.300 -0.050 0.000 1.036 74 V CB -0.691 31.114 31.823 -0.030 0.000 0.654 74 V HN 0.460 nan 8.190 nan 0.000 0.451 75 D N 0.377 120.757 120.400 -0.034 0.000 2.104 75 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 75 D C 2.369 178.650 176.300 -0.031 0.000 0.994 75 D CA 1.601 55.605 54.000 0.007 0.000 0.830 75 D CB -0.127 40.738 40.800 0.108 0.000 0.959 75 D HN 0.371 nan 8.370 nan 0.000 0.452 76 R N -0.225 120.271 120.500 -0.008 0.000 2.096 76 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 76 R C 2.671 178.955 176.300 -0.028 0.000 1.127 76 R CA 0.923 57.025 56.100 0.003 0.000 0.968 76 R CB -0.206 30.101 30.300 0.013 0.000 0.861 76 R HN 0.317 nan 8.270 nan 0.000 0.440 77 I N 0.756 121.288 120.570 -0.064 0.000 2.202 77 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 77 I C 2.150 178.191 176.117 -0.126 0.000 1.091 77 I CA 1.304 62.562 61.300 -0.069 0.000 1.368 77 I CB -0.171 37.790 38.000 -0.065 0.000 1.058 77 I HN 0.131 nan 8.210 nan 0.000 0.410 78 L N 0.111 121.154 121.223 -0.300 0.000 2.141 78 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 78 L C 2.702 179.377 176.870 -0.325 0.000 1.094 78 L CA 0.979 55.510 54.840 -0.515 0.000 0.763 78 L CB -0.559 40.741 42.059 -1.266 0.000 0.908 78 L HN 0.233 nan 8.230 nan 0.000 0.437 79 R N 0.384 120.795 120.500 -0.148 0.000 2.081 79 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 79 R C 2.362 178.722 176.300 0.099 0.000 1.131 79 R CA 1.156 57.342 56.100 0.142 0.000 0.960 79 R CB -0.143 30.253 30.300 0.160 0.000 0.856 79 R HN 0.254 nan 8.270 nan 0.000 0.436 80 L N 1.172 122.432 121.223 0.063 0.000 1.994 80 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 80 L C 1.955 178.929 176.870 0.172 0.000 1.071 80 L CA 1.775 56.680 54.840 0.109 0.000 0.745 80 L CB -0.893 41.227 42.059 0.102 0.000 0.892 80 L HN 0.340 nan 8.230 nan 0.000 0.431 81 L N 0.269 121.565 121.223 0.121 0.000 2.131 81 L HA -0.151 4.188 4.340 -0.000 0.000 0.210 81 L C 2.829 179.798 176.870 0.165 0.000 1.092 81 L CA 1.052 55.982 54.840 0.150 0.000 0.759 81 L CB -0.774 41.323 42.059 0.064 0.000 0.903 81 L HN 0.343 nan 8.230 nan 0.000 0.435 82 A N -0.025 122.879 122.820 0.141 0.000 1.969 82 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 82 A C 2.497 180.141 177.584 0.099 0.000 1.169 82 A CA 1.611 53.742 52.037 0.158 0.000 0.635 82 A CB -0.552 18.600 19.000 0.254 0.000 0.810 82 A HN 0.501 nan 8.150 nan 0.000 0.445 83 S N -2.012 113.721 115.700 0.054 0.000 2.474 83 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 83 S C 1.203 175.665 174.600 -0.230 0.000 0.997 83 S CA 0.965 59.107 58.200 -0.096 0.000 0.949 83 S CB -0.569 62.531 63.200 -0.167 0.000 0.766 83 S HN 0.546 nan 8.310 nan 0.000 0.517 84 Y N 1.660 121.993 120.300 0.055 0.000 2.507 84 Y HA 0.408 4.958 4.550 -0.000 0.000 0.254 84 Y C 0.574 176.506 175.900 0.054 0.000 1.171 84 Y CA -0.976 57.155 58.100 0.052 0.000 1.238 84 Y CB -0.641 37.850 38.460 0.052 0.000 1.148 84 Y HN 0.311 nan 8.280 nan 0.000 0.525 85 N N -1.549 117.242 118.700 0.152 0.000 2.776 85 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 85 N C 0.520 176.109 175.510 0.131 0.000 1.112 85 N CA 0.360 53.482 53.050 0.121 0.000 0.733 85 N CB -1.301 37.246 38.487 0.100 0.000 1.097 85 N HN 0.096 nan 8.380 nan 0.000 0.558 86 V N -0.641 119.361 119.914 0.147 0.000 2.878 86 V HA 0.036 4.156 4.120 -0.000 0.000 0.250 86 V C 1.073 177.232 176.094 0.107 0.000 1.075 86 V CA 1.529 63.903 62.300 0.123 0.000 1.096 86 V CB 0.426 32.319 31.823 0.116 0.000 0.724 86 V HN 0.393 nan 8.190 nan 0.000 0.467 87 V N -3.049 116.935 119.914 0.116 0.000 3.181 87 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 87 V C -0.430 175.748 176.094 0.141 0.000 1.214 87 V CA -0.246 62.127 62.300 0.121 0.000 1.053 87 V CB 1.685 33.582 31.823 0.124 0.000 1.069 87 V HN 0.218 nan 8.190 nan 0.000 0.441 88 T N -0.921 113.718 114.554 0.142 0.000 2.929 88 T HA 0.726 5.076 4.350 -0.000 0.000 0.284 88 T C -0.400 174.381 174.700 0.134 0.000 1.014 88 T CA -0.461 61.705 62.100 0.111 0.000 1.051 88 T CB 1.306 70.213 68.868 0.064 0.000 1.028 88 T HN 1.507 nan 8.240 nan 0.000 0.485 89 C N 3.187 122.512 119.300 0.041 0.000 2.609 89 C HA 0.814 5.274 4.460 -0.000 0.000 0.313 89 C C -1.317 173.586 174.990 -0.144 0.000 1.175 89 C CA -0.800 58.146 59.018 -0.121 0.000 1.434 89 C CB 0.494 28.218 27.740 -0.026 0.000 2.005 89 C HN 1.052 nan 8.230 nan 0.000 0.471 90 L N 6.296 127.377 121.223 -0.236 0.000 2.385 90 L HA 0.780 5.119 4.340 -0.000 0.000 0.273 90 L C -0.886 175.885 176.870 -0.164 0.000 0.990 90 L CA -0.167 54.584 54.840 -0.150 0.000 0.821 90 L CB 2.050 44.041 42.059 -0.113 0.000 1.279 90 L HN 0.539 nan 8.230 nan 0.000 0.412 91 V N 4.387 124.239 119.914 -0.103 0.000 2.432 91 V HA 0.467 4.587 4.120 -0.000 0.000 0.275 91 V C -0.254 175.803 176.094 -0.061 0.000 1.043 91 V CA -0.413 61.838 62.300 -0.082 0.000 0.925 91 V CB 1.214 33.006 31.823 -0.052 0.000 0.985 91 V HN 0.819 nan 8.190 nan 0.000 0.466 92 E N 3.201 123.367 120.200 -0.057 0.000 2.212 92 E HA 0.543 4.893 4.350 -0.000 0.000 0.268 92 E C -0.739 175.845 176.600 -0.027 0.000 0.902 92 E CA -0.627 55.749 56.400 -0.040 0.000 0.779 92 E CB 2.531 32.207 29.700 -0.041 0.000 1.172 92 E HN 0.725 nan 8.360 nan 0.000 0.409 93 E N 1.838 122.027 120.200 -0.020 0.000 2.145 93 E HA 0.441 4.791 4.350 -0.000 0.000 0.270 93 E C -0.276 176.317 176.600 -0.011 0.000 0.906 93 E CA -0.723 55.669 56.400 -0.013 0.000 0.761 93 E CB 1.016 30.709 29.700 -0.011 0.000 1.116 93 E HN 0.645 nan 8.360 nan 0.000 0.408 94 G N 2.912 111.708 108.800 -0.008 0.000 2.653 94 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.265 94 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.265 94 G C 0.620 175.517 174.900 -0.004 0.000 1.237 94 G CA -0.252 44.845 45.100 -0.006 0.000 0.946 94 G HN 0.720 nan 8.290 nan 0.000 0.522 95 K N -0.478 119.920 120.400 -0.003 0.000 2.103 95 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 95 K C 1.732 178.331 176.600 -0.002 0.000 1.048 95 K CA 1.937 58.223 56.287 -0.003 0.000 0.930 95 K CB -0.028 32.471 32.500 -0.002 0.000 0.716 95 K HN 0.632 nan 8.250 nan 0.000 0.444 96 D N -1.745 118.654 120.400 -0.001 0.000 2.349 96 D HA 0.001 4.641 4.640 -0.000 0.000 0.224 96 D C 1.105 177.404 176.300 -0.001 0.000 1.029 96 D CA 0.962 54.962 54.000 -0.000 0.000 0.879 96 D CB 0.524 41.324 40.800 0.001 0.000 0.906 96 D HN 0.479 nan 8.370 nan 0.000 0.528 97 G N 1.282 110.081 108.800 -0.002 0.000 2.232 97 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.226 97 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.226 97 G C 0.385 175.284 174.900 -0.002 0.000 0.996 97 G CA -0.000 45.099 45.100 -0.002 0.000 0.626 97 G HN 0.566 nan 8.290 nan 0.000 0.509 98 R N 1.011 121.510 120.500 -0.001 0.000 2.504 98 R HA 0.360 4.700 4.340 -0.000 0.000 0.291 98 R C 0.030 176.329 176.300 -0.003 0.000 0.974 98 R CA 0.093 56.193 56.100 -0.000 0.000 1.077 98 R CB -0.096 30.205 30.300 0.002 0.000 0.926 98 R HN 0.328 nan 8.270 nan 0.000 0.407 99 L N 4.325 125.547 121.223 -0.002 0.000 2.307 99 L HA 0.398 4.738 4.340 -0.000 0.000 0.282 99 L C 0.015 176.882 176.870 -0.005 0.000 1.051 99 L CA -0.411 54.425 54.840 -0.006 0.000 0.804 99 L CB 1.773 43.829 42.059 -0.005 0.000 1.197 99 L HN 0.839 nan 8.230 nan 0.000 0.431 100 S N 2.358 118.049 115.700 -0.015 0.000 2.651 100 S HA 0.766 5.236 4.470 -0.000 0.000 0.279 100 S C -0.837 173.732 174.600 -0.051 0.000 1.148 100 S CA -1.196 56.995 58.200 -0.016 0.000 0.837 100 S CB 2.257 65.451 63.200 -0.009 0.000 1.138 100 S HN 0.573 nan 8.310 nan 0.000 0.478 101 R N 0.546 121.004 120.500 -0.070 0.000 2.670 101 R HA 0.769 5.109 4.340 -0.000 0.000 0.289 101 R C -0.910 175.210 176.300 -0.300 0.000 0.965 101 R CA -0.602 55.369 56.100 -0.215 0.000 0.899 101 R CB 2.213 32.369 30.300 -0.240 0.000 1.173 101 R HN 0.912 nan 8.270 nan 0.000 0.456 102 S N 1.136 116.576 115.700 -0.433 0.000 2.536 102 S HA 0.598 5.068 4.470 -0.000 0.000 0.298 102 S C -1.163 173.114 174.600 -0.538 0.000 1.083 102 S CA -0.835 57.177 58.200 -0.314 0.000 0.995 102 S CB 1.088 64.206 63.200 -0.137 0.000 1.058 102 S HN 0.463 nan 8.310 nan 0.000 0.488 103 Y N 0.214 120.523 120.300 0.015 0.000 2.446 103 Y HA 0.754 5.304 4.550 -0.000 0.000 0.345 103 Y C 0.762 176.673 175.900 0.018 0.000 0.984 103 Y CA -0.486 57.625 58.100 0.019 0.000 1.058 103 Y CB 2.431 40.904 38.460 0.023 0.000 1.220 103 Y HN 1.108 nan 8.280 nan 0.000 0.455 104 G N 0.377 109.273 108.800 0.161 0.000 2.569 104 G HA2 0.665 4.625 3.960 -0.000 0.000 0.300 104 G HA3 0.665 4.625 3.960 -0.000 0.000 0.300 104 G C -1.337 173.622 174.900 0.098 0.000 1.269 104 G CA -1.058 44.101 45.100 0.099 0.000 0.959 104 G HN 0.803 nan 8.290 nan 0.000 0.478 105 A N -0.430 122.430 122.820 0.068 0.000 2.440 105 A HA 0.705 5.025 4.320 -0.000 0.000 0.251 105 A C 0.753 178.372 177.584 0.059 0.000 1.089 105 A CA 0.533 52.605 52.037 0.058 0.000 0.779 105 A CB 0.279 19.300 19.000 0.036 0.000 1.022 105 A HN 1.778 nan 8.150 nan 0.000 0.492 106 A N 3.315 126.176 122.820 0.068 0.000 2.269 106 A HA 0.741 5.061 4.320 -0.000 0.000 0.327 106 A C -1.523 176.104 177.584 0.071 0.000 1.112 106 A CA -1.674 50.406 52.037 0.072 0.000 0.865 106 A CB 0.094 19.146 19.000 0.087 0.000 1.227 106 A HN 0.538 nan 8.150 nan 0.000 0.498 107 P HA -0.175 nan 4.420 nan 0.000 0.216 107 P C 1.488 178.881 177.300 0.155 0.000 1.157 107 P CA 1.466 64.627 63.100 0.101 0.000 0.880 107 P CB 0.087 31.855 31.700 0.113 0.000 0.791 108 V N -0.845 119.175 119.914 0.177 0.000 2.720 108 V HA -0.257 3.863 4.120 -0.000 0.000 0.256 108 V C 1.958 178.172 176.094 0.200 0.000 1.082 108 V CA 1.823 64.270 62.300 0.244 0.000 1.101 108 V CB -1.239 30.687 31.823 0.171 0.000 0.693 108 V HN 0.211 nan 8.190 nan 0.000 0.479 109 C N -0.136 119.230 119.300 0.109 0.000 2.410 109 C HA -0.144 4.316 4.460 -0.000 0.000 0.281 109 C C 2.585 177.578 174.990 0.005 0.000 1.318 109 C CA 1.533 60.589 59.018 0.063 0.000 1.776 109 C CB -1.227 26.538 27.740 0.043 0.000 1.942 109 C HN 0.689 nan 8.230 nan 0.000 0.508 110 K N 0.093 120.447 120.400 -0.077 0.000 2.152 110 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 110 K C 0.730 177.084 176.600 -0.409 0.000 1.048 110 K CA 1.548 57.654 56.287 -0.301 0.000 0.933 110 K CB -0.179 32.016 32.500 -0.509 0.000 0.721 110 K HN 0.493 nan 8.250 nan 0.000 0.447 111 F N 0.212 120.185 119.950 0.039 0.000 2.639 111 F HA 0.235 4.762 4.527 -0.000 0.000 0.300 111 F C 0.687 176.515 175.800 0.047 0.000 1.109 111 F CA -0.062 57.964 58.000 0.044 0.000 1.335 111 F CB 0.594 39.628 39.000 0.056 0.000 1.014 111 F HN -0.087 nan 8.300 nan 0.000 0.537 112 L N -0.305 121.005 121.223 0.145 0.000 3.298 112 L HA 0.235 4.575 4.340 -0.000 0.000 0.296 112 L C 0.025 176.932 176.870 0.062 0.000 1.237 112 L CA -0.027 54.880 54.840 0.111 0.000 1.038 112 L CB 0.524 42.648 42.059 0.108 0.000 1.423 112 L HN 0.053 nan 8.230 nan 0.000 0.605 113 T N -3.767 110.807 114.554 0.033 0.000 2.909 113 T HA 0.521 4.871 4.350 -0.000 0.000 0.299 113 T C -2.937 171.761 174.700 -0.004 0.000 1.073 113 T CA -2.227 59.880 62.100 0.011 0.000 0.999 113 T CB 1.948 70.813 68.868 -0.005 0.000 1.098 113 T HN -0.324 nan 8.240 nan 0.000 0.477 114 P HA 0.090 nan 4.420 nan 0.000 0.260 114 P C -0.213 177.070 177.300 -0.029 0.000 1.172 114 P CA 0.092 63.188 63.100 -0.007 0.000 0.760 114 P CB 0.234 31.932 31.700 -0.003 0.000 0.773 115 N N 2.951 121.632 118.700 -0.032 0.000 2.495 115 N HA 0.046 4.786 4.740 -0.000 0.000 0.294 115 N C 1.143 176.630 175.510 -0.039 0.000 1.276 115 N CA -0.414 52.604 53.050 -0.053 0.000 0.973 115 N CB -0.067 38.383 38.487 -0.061 0.000 1.143 115 N HN 0.292 nan 8.380 nan 0.000 0.589 116 E N -0.709 119.465 120.200 -0.044 0.000 2.209 116 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 116 E C -0.187 176.398 176.600 -0.025 0.000 0.993 116 E CA 1.377 57.757 56.400 -0.034 0.000 0.819 116 E CB -0.571 29.107 29.700 -0.037 0.000 0.745 116 E HN 0.626 nan 8.360 nan 0.000 0.477 117 D N 0.478 120.863 120.400 -0.026 0.000 2.339 117 D HA 0.116 4.756 4.640 -0.000 0.000 0.217 117 D C 0.895 177.190 176.300 -0.009 0.000 1.050 117 D CA 0.837 54.826 54.000 -0.018 0.000 0.856 117 D CB 0.449 41.234 40.800 -0.025 0.000 0.922 117 D HN 0.423 nan 8.370 nan 0.000 0.518 118 G N 1.228 110.022 108.800 -0.010 0.000 2.143 118 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 118 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 118 G C 0.460 175.363 174.900 0.004 0.000 0.991 118 G CA 0.697 45.795 45.100 -0.002 0.000 0.689 118 G HN 0.407 nan 8.290 nan 0.000 0.522 119 V N -3.005 116.911 119.914 0.003 0.000 3.126 119 V HA 1.036 5.156 4.120 -0.000 0.000 0.314 119 V C 0.102 176.214 176.094 0.030 0.000 1.138 119 V CA 0.276 62.586 62.300 0.017 0.000 1.034 119 V CB 1.904 33.734 31.823 0.012 0.000 1.075 119 V HN 1.998 nan 8.190 nan 0.000 0.442 120 S N 1.458 117.192 115.700 0.056 0.000 2.669 120 S HA 0.454 4.923 4.470 -0.000 0.000 0.266 120 S C -0.056 174.615 174.600 0.119 0.000 1.149 120 S CA -0.655 57.603 58.200 0.096 0.000 0.842 120 S CB 1.333 64.581 63.200 0.080 0.000 1.160 120 S HN 0.716 nan 8.310 nan 0.000 0.487 121 M N 1.112 120.807 119.600 0.157 0.000 2.563 121 M HA 0.311 4.791 4.480 -0.000 0.000 0.231 121 M C 1.960 178.336 176.300 0.127 0.000 1.136 121 M CA 0.787 56.183 55.300 0.160 0.000 1.026 121 M CB -1.681 31.026 32.600 0.179 0.000 1.597 121 M HN 0.865 nan 8.290 nan 0.000 0.495 122 A N 0.660 123.542 122.820 0.104 0.000 1.902 122 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 122 A C 2.427 180.054 177.584 0.072 0.000 1.181 122 A CA 1.919 54.005 52.037 0.082 0.000 0.623 122 A CB -0.634 18.405 19.000 0.065 0.000 0.818 122 A HN 0.462 nan 8.150 nan 0.000 0.443 123 A N -0.333 122.526 122.820 0.065 0.000 1.940 123 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 123 A C 2.129 179.741 177.584 0.047 0.000 1.176 123 A CA 1.525 53.588 52.037 0.044 0.000 0.631 123 A CB -0.558 18.459 19.000 0.028 0.000 0.814 123 A HN 0.490 nan 8.150 nan 0.000 0.446 124 L N -1.194 120.075 121.223 0.076 0.000 2.156 124 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 124 L C 2.998 179.924 176.870 0.094 0.000 1.095 124 L CA 0.834 55.724 54.840 0.083 0.000 0.770 124 L CB -0.424 41.713 42.059 0.130 0.000 0.914 124 L HN 0.455 nan 8.230 nan 0.000 0.439 125 A N -0.039 122.838 122.820 0.094 0.000 1.929 125 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 125 A C 2.186 179.824 177.584 0.090 0.000 1.176 125 A CA 0.934 53.026 52.037 0.092 0.000 0.628 125 A CB -0.419 18.630 19.000 0.082 0.000 0.816 125 A HN 0.339 nan 8.150 nan 0.000 0.444 126 L N -1.118 120.154 121.223 0.082 0.000 2.217 126 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 126 L C 2.733 179.675 176.870 0.119 0.000 1.107 126 L CA 1.357 56.249 54.840 0.087 0.000 0.783 126 L CB -0.395 41.703 42.059 0.066 0.000 0.919 126 L HN 0.572 nan 8.230 nan 0.000 0.442 127 M N -0.015 119.651 119.600 0.110 0.000 2.115 127 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 127 M C 2.003 178.443 176.300 0.234 0.000 1.079 127 M CA 1.641 57.038 55.300 0.161 0.000 1.143 127 M CB -0.131 32.502 32.600 0.055 0.000 1.332 127 M HN 0.213 nan 8.290 nan 0.000 0.421 128 N N 0.642 119.451 118.700 0.183 0.000 2.149 128 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 128 N C 1.107 176.744 175.510 0.211 0.000 1.019 128 N CA 1.326 54.504 53.050 0.213 0.000 0.857 128 N CB -0.365 38.234 38.487 0.186 0.000 0.997 128 N HN 0.464 nan 8.380 nan 0.000 0.426 129 Q N 0.743 120.639 119.800 0.161 0.000 2.247 129 Q HA 0.137 4.477 4.340 -0.000 0.000 0.205 129 Q C -0.433 175.651 176.000 0.140 0.000 0.896 129 Q CA -0.017 55.866 55.803 0.133 0.000 0.950 129 Q CB 0.044 28.834 28.738 0.087 0.000 1.054 129 Q HN 0.254 nan 8.270 nan 0.000 0.482 130 D N 0.152 120.659 120.400 0.178 0.000 2.341 130 D HA -0.026 4.614 4.640 -0.000 0.000 0.245 130 D C 0.754 177.126 176.300 0.120 0.000 1.106 130 D CA 0.017 54.126 54.000 0.181 0.000 0.905 130 D CB 1.031 42.024 40.800 0.321 0.000 1.202 130 D HN 0.033 nan 8.370 nan 0.000 0.426 131 K N 2.226 122.688 120.400 0.104 0.000 2.113 131 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 131 K C 1.786 178.412 176.600 0.043 0.000 1.047 131 K CA 1.079 57.422 56.287 0.093 0.000 0.928 131 K CB 0.040 32.596 32.500 0.094 0.000 0.716 131 K HN 0.319 nan 8.250 nan 0.000 0.446 132 V N 1.597 121.459 119.914 -0.088 0.000 2.287 132 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 132 V C 2.266 178.222 176.094 -0.231 0.000 1.053 132 V CA 1.816 63.937 62.300 -0.298 0.000 1.027 132 V CB -0.322 30.944 31.823 -0.928 0.000 0.646 132 V HN 0.362 nan 8.190 nan 0.000 0.447 133 L N -1.323 119.765 121.223 -0.225 0.000 2.240 133 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 133 L C 2.510 179.468 176.870 0.146 0.000 1.106 133 L CA 0.740 55.514 54.840 -0.110 0.000 0.793 133 L CB -0.458 41.535 42.059 -0.110 0.000 0.927 133 L HN 0.299 nan 8.230 nan 0.000 0.446 134 M N -0.308 119.397 119.600 0.175 0.000 2.213 134 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 134 M C 2.070 178.403 176.300 0.055 0.000 1.062 134 M CA 1.352 56.803 55.300 0.252 0.000 1.105 134 M CB -0.925 31.782 32.600 0.177 0.000 1.385 134 M HN 0.149 nan 8.290 nan 0.000 0.417 135 E N 0.546 120.801 120.200 0.092 0.000 2.118 135 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 135 E C 1.940 178.572 176.600 0.053 0.000 0.992 135 E CA 1.649 58.130 56.400 0.135 0.000 0.804 135 E CB -0.052 29.684 29.700 0.061 0.000 0.741 135 E HN 0.363 nan 8.360 nan 0.000 0.458 136 S N -0.426 115.265 115.700 -0.016 0.000 2.383 136 S HA -0.175 4.294 4.470 -0.000 0.000 0.229 136 S C 1.434 175.922 174.600 -0.186 0.000 1.030 136 S CA 1.335 59.486 58.200 -0.082 0.000 1.002 136 S CB -0.556 62.587 63.200 -0.095 0.000 0.829 136 S HN 0.488 nan 8.310 nan 0.000 0.467 137 W N 0.474 121.652 121.300 -0.203 0.000 2.392 137 W HA -0.083 4.577 4.660 -0.000 0.000 0.279 137 W C 1.303 177.638 176.519 -0.306 0.000 1.225 137 W CA 0.185 57.352 57.345 -0.297 0.000 1.233 137 W CB -0.581 28.644 29.460 -0.392 0.000 1.122 137 W HN 0.340 nan 8.180 nan 0.000 0.561 138 Y N -2.132 118.222 120.300 0.089 0.000 2.578 138 Y HA -0.050 4.500 4.550 -0.000 0.000 0.297 138 Y C 0.731 176.324 175.900 -0.512 0.000 1.176 138 Y CA 0.312 58.288 58.100 -0.207 0.000 1.315 138 Y CB -1.188 37.075 38.460 -0.328 0.000 1.031 138 Y HN 0.101 nan 8.280 nan 0.000 0.524 139 Y N -2.790 117.531 120.300 0.034 0.000 2.563 139 Y HA 0.157 4.707 4.550 -0.000 0.000 0.250 139 Y C 1.597 177.475 175.900 -0.036 0.000 1.126 139 Y CA -0.625 57.465 58.100 -0.017 0.000 1.231 139 Y CB 0.129 38.546 38.460 -0.072 0.000 1.288 139 Y HN 0.043 nan 8.280 nan 0.000 0.537 140 L N 1.827 123.091 121.223 0.068 0.000 2.017 140 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 140 L C 2.345 179.235 176.870 0.034 0.000 1.073 140 L CA 2.082 56.943 54.840 0.035 0.000 0.745 140 L CB -0.554 41.553 42.059 0.080 0.000 0.894 140 L HN 0.241 nan 8.230 nan 0.000 0.432 141 K N -1.496 118.923 120.400 0.031 0.000 2.032 141 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 141 K C 1.701 178.311 176.600 0.017 0.000 1.048 141 K CA 1.773 58.069 56.287 0.016 0.000 0.927 141 K CB -0.861 31.640 32.500 0.002 0.000 0.712 141 K HN 0.264 nan 8.250 nan 0.000 0.441 142 D N 1.526 121.944 120.400 0.030 0.000 2.104 142 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 142 D C 2.125 178.447 176.300 0.036 0.000 0.994 142 D CA 1.816 55.842 54.000 0.044 0.000 0.830 142 D CB -0.359 40.500 40.800 0.099 0.000 0.959 142 D HN 0.437 nan 8.370 nan 0.000 0.452 143 A N 0.634 123.476 122.820 0.037 0.000 1.933 143 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 143 A C 2.526 180.112 177.584 0.003 0.000 1.175 143 A CA 1.126 53.171 52.037 0.013 0.000 0.628 143 A CB -0.631 18.367 19.000 -0.004 0.000 0.814 143 A HN 0.162 nan 8.150 nan 0.000 0.444 144 V N -0.126 119.791 119.914 0.004 0.000 2.515 144 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 144 V C 2.423 178.517 176.094 0.001 0.000 1.058 144 V CA 1.777 64.077 62.300 0.000 0.000 1.064 144 V CB -0.593 31.231 31.823 0.002 0.000 0.675 144 V HN 0.560 nan 8.190 nan 0.000 0.461 145 L N -0.495 120.730 121.223 0.004 0.000 2.168 145 L HA 0.024 4.364 4.340 -0.000 0.000 0.203 145 L C 1.895 178.767 176.870 0.003 0.000 1.078 145 L CA 1.069 55.910 54.840 0.002 0.000 0.780 145 L CB -0.416 41.645 42.059 0.003 0.000 0.939 145 L HN 0.320 nan 8.230 nan 0.000 0.451 146 D N -0.441 119.963 120.400 0.006 0.000 2.392 146 D HA 0.220 4.860 4.640 -0.000 0.000 0.206 146 D C 1.041 177.342 176.300 0.001 0.000 1.046 146 D CA 0.918 54.921 54.000 0.004 0.000 0.865 146 D CB 0.685 41.490 40.800 0.009 0.000 0.969 146 D HN 0.250 nan 8.370 nan 0.000 0.509 147 G N -0.096 108.704 108.800 0.000 0.000 2.707 147 G HA2 0.381 4.341 3.960 -0.000 0.000 0.686 147 G HA3 0.381 4.341 3.960 -0.000 0.000 0.686 147 G C 0.279 175.176 174.900 -0.004 0.000 1.315 147 G CA -0.410 44.688 45.100 -0.004 0.000 0.832 147 G HN 0.890 nan 8.290 nan 0.000 0.573 148 G N -1.332 107.463 108.800 -0.008 0.000 2.483 148 G HA2 0.358 4.318 3.960 -0.000 0.000 0.521 148 G HA3 0.358 4.318 3.960 -0.000 0.000 0.521 148 G C -0.458 174.429 174.900 -0.021 0.000 1.278 148 G CA -0.068 45.027 45.100 -0.009 0.000 0.965 148 G HN 1.753 nan 8.290 nan 0.000 0.504 149 I N 1.329 121.885 120.570 -0.023 0.000 2.378 149 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 149 I C -1.487 174.608 176.117 -0.037 0.000 0.992 149 I CA -2.269 59.008 61.300 -0.039 0.000 1.154 149 I CB 2.454 40.435 38.000 -0.031 0.000 1.315 149 I HN 0.283 nan 8.210 nan 0.000 0.448 150 P HA -0.200 nan 4.420 nan 0.000 0.215 150 P C 1.616 178.875 177.300 -0.069 0.000 1.153 150 P CA 1.368 64.445 63.100 -0.039 0.000 0.853 150 P CB 0.132 31.773 31.700 -0.098 0.000 0.788 151 F N 0.713 120.577 119.950 -0.144 0.000 2.095 151 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 151 F C 1.695 177.442 175.800 -0.089 0.000 1.104 151 F CA 1.682 59.635 58.000 -0.078 0.000 1.232 151 F CB -0.728 38.217 39.000 -0.091 0.000 0.987 151 F HN -0.157 nan 8.300 nan 0.000 0.475 152 N N 0.477 119.247 118.700 0.116 0.000 2.166 152 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 152 N C 1.591 176.998 175.510 -0.172 0.000 1.019 152 N CA 1.468 54.535 53.050 0.029 0.000 0.856 152 N CB -0.280 38.233 38.487 0.042 0.000 0.993 152 N HN 0.299 nan 8.380 nan 0.000 0.426 153 K N 0.124 120.369 120.400 -0.257 0.000 2.097 153 K HA 0.022 4.342 4.320 -0.000 0.000 0.206 153 K C 1.880 178.011 176.600 -0.781 0.000 1.049 153 K CA 1.208 57.263 56.287 -0.387 0.000 0.933 153 K CB -0.064 32.266 32.500 -0.282 0.000 0.717 153 K HN 0.185 nan 8.250 nan 0.000 0.442 154 A N -0.077 122.090 122.820 -1.088 0.000 1.935 154 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 154 A C 1.329 178.284 177.584 -1.048 0.000 1.178 154 A CA 0.974 52.181 52.037 -1.384 0.000 0.640 154 A CB -0.229 17.966 19.000 -1.342 0.000 0.825 154 A HN 0.278 nan 8.150 nan 0.000 0.447 155 Y N -1.267 118.641 120.300 -0.654 0.000 2.444 155 Y HA 0.378 4.928 4.550 -0.000 0.000 0.249 155 Y C 1.725 177.500 175.900 -0.209 0.000 1.134 155 Y CA 0.014 57.839 58.100 -0.459 0.000 1.261 155 Y CB 0.316 38.361 38.460 -0.691 0.000 1.143 155 Y HN 0.401 nan 8.280 nan 0.000 0.523 156 G N 1.502 110.250 108.800 -0.087 0.000 2.179 156 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 156 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 156 G C 0.042 174.971 174.900 0.048 0.000 1.010 156 G CA 0.773 45.858 45.100 -0.026 0.000 0.736 156 G HN 0.417 nan 8.290 nan 0.000 0.513 157 M N -2.386 117.276 119.600 0.103 0.000 2.895 157 M HA 0.668 5.148 4.480 -0.000 0.000 0.271 157 M C 0.035 176.465 176.300 0.217 0.000 1.174 157 M CA -0.390 54.997 55.300 0.144 0.000 0.816 157 M CB 0.856 33.556 32.600 0.165 0.000 1.647 157 M HN 0.911 nan 8.290 nan 0.000 0.506 158 S N 0.901 116.681 115.700 0.134 0.000 2.614 158 S HA 0.691 5.161 4.470 -0.000 0.000 0.265 158 S C 1.059 175.552 174.600 -0.178 0.000 1.303 158 S CA -0.053 58.157 58.200 0.018 0.000 1.000 158 S CB 1.395 64.579 63.200 -0.026 0.000 0.935 158 S HN 1.103 nan 8.310 nan 0.000 0.551 159 A N 1.262 123.610 122.820 -0.787 0.000 1.865 159 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 159 A C 1.759 178.618 177.584 -1.207 0.000 1.191 159 A CA 1.600 52.728 52.037 -1.515 0.000 0.623 159 A CB -1.291 16.665 19.000 -1.739 0.000 0.826 159 A HN 0.821 nan 8.150 nan 0.000 0.444 160 F N 0.323 119.828 119.950 -0.742 0.000 2.234 160 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 160 F C 2.378 178.007 175.800 -0.284 0.000 1.087 160 F CA 1.314 58.923 58.000 -0.653 0.000 1.340 160 F CB -0.635 38.193 39.000 -0.288 0.000 1.031 160 F HN 0.348 nan 8.300 nan 0.000 0.500 161 E N -1.198 118.994 120.200 -0.013 0.000 2.106 161 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 161 E C 1.929 178.528 176.600 -0.001 0.000 0.984 161 E CA 1.164 57.582 56.400 0.029 0.000 0.806 161 E CB -0.467 29.272 29.700 0.064 0.000 0.750 161 E HN 0.484 nan 8.360 nan 0.000 0.458 162 Y N 1.381 121.637 120.300 -0.074 0.000 2.224 162 Y HA -0.235 4.315 4.550 -0.000 0.000 0.289 162 Y C 1.950 177.886 175.900 0.059 0.000 1.146 162 Y CA 1.846 59.944 58.100 -0.004 0.000 1.182 162 Y CB -0.217 38.282 38.460 0.065 0.000 0.983 162 Y HN 0.152 nan 8.280 nan 0.000 0.524 163 H N -1.733 117.317 119.070 -0.033 0.000 2.390 163 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 163 H C 2.131 177.303 175.328 -0.259 0.000 1.106 163 H CA 0.494 56.514 56.048 -0.046 0.000 1.297 163 H CB -0.391 29.386 29.762 0.025 0.000 1.375 163 H HN 0.483 nan 8.280 nan 0.000 0.509 164 G N -0.121 108.482 108.800 -0.328 0.000 2.848 164 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.208 164 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.208 164 G C 1.466 176.160 174.900 -0.344 0.000 1.152 164 G CA 1.069 45.798 45.100 -0.618 0.000 0.789 164 G HN 0.501 nan 8.290 nan 0.000 0.531 165 T N -4.321 110.027 114.554 -0.344 0.000 3.003 165 T HA 0.183 4.533 4.350 -0.000 0.000 0.261 165 T C 0.045 174.541 174.700 -0.340 0.000 1.003 165 T CA -0.017 61.894 62.100 -0.314 0.000 0.917 165 T CB 0.734 69.409 68.868 -0.323 0.000 1.084 165 T HN -0.015 nan 8.240 nan 0.000 0.522 166 D N 1.688 121.866 120.400 -0.370 0.000 2.375 166 D HA 0.385 5.025 4.640 -0.000 0.000 0.259 166 D C -2.181 174.089 176.300 -0.049 0.000 1.235 166 D CA -2.211 51.661 54.000 -0.213 0.000 0.924 166 D CB 2.097 42.731 40.800 -0.277 0.000 1.143 166 D HN -0.065 nan 8.370 nan 0.000 0.529 167 P HA -0.173 nan 4.420 nan 0.000 0.215 167 P C 1.465 178.780 177.300 0.026 0.000 1.157 167 P CA 1.030 64.128 63.100 -0.003 0.000 0.874 167 P CB 0.322 32.020 31.700 -0.004 0.000 0.790 168 R N -1.153 119.381 120.500 0.057 0.000 2.082 168 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 168 R C 2.194 178.555 176.300 0.102 0.000 1.136 168 R CA 1.756 57.905 56.100 0.081 0.000 0.935 168 R CB -1.116 29.250 30.300 0.110 0.000 0.842 168 R HN 0.105 nan 8.270 nan 0.000 0.430 169 F N 2.045 122.019 119.950 0.040 0.000 2.234 169 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 169 F C 2.002 177.801 175.800 -0.002 0.000 1.087 169 F CA 1.705 59.735 58.000 0.050 0.000 1.340 169 F CB -0.519 38.557 39.000 0.126 0.000 1.031 169 F HN 0.161 nan 8.300 nan 0.000 0.500 170 N N 0.657 119.298 118.700 -0.098 0.000 2.104 170 N HA -0.247 4.493 4.740 -0.000 0.000 0.190 170 N C 2.160 177.584 175.510 -0.144 0.000 1.024 170 N CA 1.691 54.646 53.050 -0.158 0.000 0.853 170 N CB -0.360 38.128 38.487 0.000 0.000 1.008 170 N HN 0.358 nan 8.380 nan 0.000 0.424 171 R N -0.182 120.259 120.500 -0.098 0.000 2.073 171 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 171 R C 1.782 178.008 176.300 -0.124 0.000 1.120 171 R CA 1.163 57.223 56.100 -0.066 0.000 0.967 171 R CB -0.299 29.985 30.300 -0.027 0.000 0.862 171 R HN 0.111 nan 8.270 nan 0.000 0.436 172 V N 1.111 120.903 119.914 -0.205 0.000 2.343 172 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 172 V C 2.054 177.950 176.094 -0.330 0.000 1.051 172 V CA 2.022 64.185 62.300 -0.229 0.000 1.036 172 V CB -0.677 31.022 31.823 -0.207 0.000 0.654 172 V HN 0.326 nan 8.190 nan 0.000 0.451 173 F N 1.762 121.271 119.950 -0.735 0.000 2.051 173 F HA -0.192 4.335 4.527 -0.000 0.000 0.296 173 F C 2.395 178.055 175.800 -0.233 0.000 1.122 173 F CA 2.111 59.758 58.000 -0.588 0.000 1.201 173 F CB -0.425 38.037 39.000 -0.897 0.000 0.978 173 F HN 0.171 nan 8.300 nan 0.000 0.472 174 N N 0.570 119.242 118.700 -0.047 0.000 2.149 174 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 174 N C 1.802 177.260 175.510 -0.086 0.000 1.019 174 N CA 1.549 54.591 53.050 -0.013 0.000 0.857 174 N CB -0.582 37.950 38.487 0.074 0.000 0.997 174 N HN 0.405 nan 8.380 nan 0.000 0.426 175 E N 0.374 120.518 120.200 -0.093 0.000 2.072 175 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 175 E C 1.945 178.503 176.600 -0.070 0.000 0.985 175 E CA 1.355 57.721 56.400 -0.057 0.000 0.801 175 E CB -0.758 28.916 29.700 -0.044 0.000 0.750 175 E HN 0.345 nan 8.360 nan 0.000 0.452 176 G N 0.337 109.052 108.800 -0.142 0.000 2.418 176 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 176 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 176 G C 1.462 176.323 174.900 -0.066 0.000 1.158 176 G CA 1.191 46.225 45.100 -0.110 0.000 0.771 176 G HN 0.174 nan 8.290 nan 0.000 0.545 177 M N 0.586 120.079 119.600 -0.179 0.000 2.099 177 M HA 0.051 4.531 4.480 -0.000 0.000 0.262 177 M C 2.321 178.648 176.300 0.046 0.000 1.067 177 M CA 1.265 56.544 55.300 -0.036 0.000 1.124 177 M CB -1.103 31.429 32.600 -0.113 0.000 1.353 177 M HN 0.303 nan 8.290 nan 0.000 0.410 178 K N 0.411 120.816 120.400 0.008 0.000 2.020 178 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 178 K C 1.833 178.446 176.600 0.022 0.000 1.050 178 K CA 1.516 57.816 56.287 0.021 0.000 0.929 178 K CB -0.155 32.361 32.500 0.027 0.000 0.714 178 K HN 0.350 nan 8.250 nan 0.000 0.443 179 N N 0.152 118.872 118.700 0.034 0.000 2.043 179 N HA -0.238 4.502 4.740 -0.000 0.000 0.193 179 N C 1.975 177.512 175.510 0.044 0.000 1.037 179 N CA 1.358 54.432 53.050 0.040 0.000 0.851 179 N CB -0.449 38.072 38.487 0.056 0.000 1.027 179 N HN 0.417 nan 8.380 nan 0.000 0.422 180 H N 0.900 119.964 119.070 -0.010 0.000 2.387 180 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 180 H C 1.803 177.056 175.328 -0.126 0.000 1.090 180 H CA 1.311 57.330 56.048 -0.049 0.000 1.332 180 H CB 0.262 30.013 29.762 -0.019 0.000 1.386 180 H HN 0.106 nan 8.280 nan 0.000 0.516 181 S N 0.486 116.149 115.700 -0.060 0.000 2.355 181 S HA -0.071 4.399 4.470 -0.000 0.000 0.222 181 S C 2.392 176.892 174.600 -0.166 0.000 1.031 181 S CA 0.961 59.078 58.200 -0.138 0.000 0.993 181 S CB -0.150 63.015 63.200 -0.058 0.000 0.859 181 S HN 0.361 nan 8.310 nan 0.000 0.453 182 I N 1.130 121.634 120.570 -0.111 0.000 2.335 182 I HA -0.195 3.974 4.170 -0.000 0.000 0.251 182 I C 1.870 177.910 176.117 -0.129 0.000 1.129 182 I CA 1.139 62.378 61.300 -0.102 0.000 1.402 182 I CB -0.293 37.673 38.000 -0.056 0.000 1.069 182 I HN 0.286 nan 8.210 nan 0.000 0.424 183 I N -0.018 120.456 120.570 -0.160 0.000 2.235 183 I HA -0.219 3.951 4.170 -0.000 0.000 0.241 183 I C 2.317 178.288 176.117 -0.244 0.000 1.085 183 I CA 0.871 62.068 61.300 -0.171 0.000 1.378 183 I CB -0.134 37.783 38.000 -0.138 0.000 1.076 183 I HN 0.084 nan 8.210 nan 0.000 0.415 184 I N 0.768 121.124 120.570 -0.356 0.000 2.252 184 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 184 I C 2.587 178.548 176.117 -0.260 0.000 1.102 184 I CA 1.734 62.820 61.300 -0.357 0.000 1.385 184 I CB -1.752 35.942 38.000 -0.511 0.000 1.064 184 I HN 0.223 nan 8.210 nan 0.000 0.414 185 T N 0.765 115.186 114.554 -0.222 0.000 2.833 185 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 185 T C 1.958 176.568 174.700 -0.149 0.000 1.054 185 T CA 1.365 63.368 62.100 -0.161 0.000 1.135 185 T CB -0.124 68.654 68.868 -0.149 0.000 0.869 185 T HN 0.323 nan 8.240 nan 0.000 0.466 186 K N 0.866 121.168 120.400 -0.163 0.000 2.026 186 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 186 K C 2.186 178.678 176.600 -0.179 0.000 1.048 186 K CA 1.026 57.221 56.287 -0.153 0.000 0.929 186 K CB 0.069 32.482 32.500 -0.145 0.000 0.713 186 K HN 0.019 nan 8.250 nan 0.000 0.439 187 K N 0.837 121.101 120.400 -0.226 0.000 2.155 187 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 187 K C 2.093 178.576 176.600 -0.195 0.000 1.052 187 K CA 0.610 56.742 56.287 -0.258 0.000 0.948 187 K CB -0.363 31.922 32.500 -0.359 0.000 0.728 187 K HN 0.165 nan 8.250 nan 0.000 0.448 188 L N 1.317 122.440 121.223 -0.166 0.000 2.017 188 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 188 L C 1.993 178.838 176.870 -0.042 0.000 1.073 188 L CA 1.478 56.257 54.840 -0.101 0.000 0.745 188 L CB -0.549 41.475 42.059 -0.059 0.000 0.894 188 L HN 0.049 nan 8.230 nan 0.000 0.432 189 L N -0.703 120.477 121.223 -0.071 0.000 2.353 189 L HA -0.186 4.154 4.340 -0.000 0.000 0.220 189 L C 2.168 178.920 176.870 -0.196 0.000 1.133 189 L CA 1.037 55.788 54.840 -0.149 0.000 0.798 189 L CB -0.477 41.386 42.059 -0.325 0.000 0.922 189 L HN 0.428 nan 8.230 nan 0.000 0.445 190 E N -0.474 119.631 120.200 -0.159 0.000 2.340 190 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 190 E C 1.587 178.090 176.600 -0.161 0.000 0.996 190 E CA 0.414 56.730 56.400 -0.140 0.000 0.869 190 E CB 0.374 29.997 29.700 -0.128 0.000 0.835 190 E HN 0.494 nan 8.360 nan 0.000 0.493 191 L N -0.968 120.149 121.223 -0.177 0.000 2.920 191 L HA 0.318 4.658 4.340 -0.000 0.000 0.257 191 L C -0.154 176.587 176.870 -0.215 0.000 1.150 191 L CA -0.317 54.414 54.840 -0.181 0.000 0.959 191 L CB 0.328 42.314 42.059 -0.121 0.000 1.321 191 L HN 0.009 nan 8.230 nan 0.000 0.555 192 Y N 0.822 120.887 120.300 -0.391 0.000 2.341 192 Y HA 0.441 4.991 4.550 -0.000 0.000 0.338 192 Y C 0.894 176.520 175.900 -0.456 0.000 0.965 192 Y CA -0.766 57.101 58.100 -0.388 0.000 1.108 192 Y CB 0.862 39.126 38.460 -0.326 0.000 1.180 192 Y HN 0.018 nan 8.280 nan 0.000 0.458 193 H N 3.098 121.735 119.070 -0.721 0.000 2.586 193 H HA 0.172 4.728 4.556 -0.000 0.000 0.273 193 H C 1.777 176.601 175.328 -0.840 0.000 0.997 193 H CA 0.689 56.401 56.048 -0.560 0.000 1.177 193 H CB 0.434 30.014 29.762 -0.303 0.000 1.471 193 H HN 0.984 nan 8.280 nan 0.000 0.538 194 G N 0.072 107.862 108.800 -1.684 0.000 2.564 194 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 194 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 194 G C 0.968 175.483 174.900 -0.641 0.000 1.124 194 G CA 0.244 44.646 45.100 -1.163 0.000 0.764 194 G HN 0.308 nan 8.290 nan 0.000 0.550 195 F N 0.401 120.147 119.950 -0.339 0.000 2.727 195 F HA 0.255 4.781 4.527 -0.000 0.000 0.302 195 F C 1.211 176.637 175.800 -0.624 0.000 1.097 195 F CA -0.533 57.246 58.000 -0.368 0.000 1.330 195 F CB 0.351 39.147 39.000 -0.339 0.000 1.084 195 F HN 0.083 nan 8.300 nan 0.000 0.578 196 E N 0.422 120.404 120.200 -0.364 0.000 2.398 196 E HA 0.223 4.573 4.350 -0.000 0.000 0.263 196 E C 1.165 177.666 176.600 -0.166 0.000 1.046 196 E CA 0.518 56.747 56.400 -0.285 0.000 0.908 196 E CB 0.526 30.177 29.700 -0.080 0.000 0.963 196 E HN 0.342 nan 8.360 nan 0.000 0.431 197 G N 2.273 111.010 108.800 -0.104 0.000 2.203 197 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.263 197 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.263 197 G C 0.097 174.963 174.900 -0.055 0.000 1.012 197 G CA 0.070 45.137 45.100 -0.055 0.000 0.749 197 G HN 0.349 nan 8.290 nan 0.000 0.512 198 L N -0.866 120.307 121.223 -0.083 0.000 2.421 198 L HA 0.627 4.967 4.340 -0.000 0.000 0.263 198 L C 1.693 178.547 176.870 -0.026 0.000 1.122 198 L CA 0.307 55.118 54.840 -0.048 0.000 0.804 198 L CB 1.344 43.374 42.059 -0.049 0.000 1.150 198 L HN 0.178 nan 8.230 nan 0.000 0.457 199 G N 0.061 108.852 108.800 -0.015 0.000 2.710 199 G HA2 0.077 4.037 3.960 -0.000 0.000 0.215 199 G HA3 0.077 4.037 3.960 -0.000 0.000 0.215 199 G C -0.043 174.849 174.900 -0.013 0.000 1.345 199 G CA 0.139 45.233 45.100 -0.009 0.000 0.812 199 G HN 0.482 nan 8.290 nan 0.000 0.606 200 T N 1.452 115.997 114.554 -0.014 0.000 2.772 200 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 200 T C -1.301 173.388 174.700 -0.020 0.000 0.994 200 T CA -0.220 61.868 62.100 -0.020 0.000 0.951 200 T CB 1.940 70.795 68.868 -0.022 0.000 0.933 200 T HN 0.190 nan 8.240 nan 0.000 0.447 201 L N 5.572 126.773 121.223 -0.036 0.000 2.287 201 L HA 0.661 5.000 4.340 -0.000 0.000 0.287 201 L C -0.937 175.904 176.870 -0.049 0.000 1.022 201 L CA -0.531 54.283 54.840 -0.043 0.000 0.814 201 L CB 1.156 43.151 42.059 -0.107 0.000 1.217 201 L HN 0.406 nan 8.230 nan 0.000 0.420 202 V N 4.464 124.360 119.914 -0.030 0.000 2.347 202 V HA 0.325 4.445 4.120 -0.000 0.000 0.280 202 V C -0.529 175.562 176.094 -0.006 0.000 1.021 202 V CA -0.622 61.663 62.300 -0.025 0.000 0.847 202 V CB 1.282 33.076 31.823 -0.048 0.000 0.990 202 V HN 0.698 nan 8.190 nan 0.000 0.444 203 D N 4.563 124.967 120.400 0.005 0.000 2.411 203 D HA 0.233 4.873 4.640 -0.000 0.000 0.225 203 D C -0.192 176.164 176.300 0.093 0.000 1.156 203 D CA -0.075 53.935 54.000 0.017 0.000 0.874 203 D CB 1.388 42.175 40.800 -0.022 0.000 1.034 203 D HN 0.266 nan 8.370 nan 0.000 0.502 204 V N 3.655 123.630 119.914 0.101 0.000 2.470 204 V HA 0.386 4.506 4.120 -0.000 0.000 0.276 204 V C 1.525 177.689 176.094 0.117 0.000 1.040 204 V CA 0.382 62.792 62.300 0.184 0.000 1.008 204 V CB 0.781 32.674 31.823 0.117 0.000 0.990 204 V HN 0.866 nan 8.190 nan 0.000 0.477 205 G N 4.352 113.199 108.800 0.078 0.000 2.246 205 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.273 205 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.273 205 G C 0.866 175.792 174.900 0.043 0.000 1.055 205 G CA 0.198 45.297 45.100 -0.001 0.000 0.851 205 G HN 1.317 nan 8.290 nan 0.000 0.500 206 G N -0.653 108.173 108.800 0.044 0.000 2.776 206 G HA2 0.467 4.427 3.960 -0.000 0.000 0.209 206 G HA3 0.467 4.427 3.960 -0.000 0.000 0.209 206 G C 1.789 176.722 174.900 0.055 0.000 1.145 206 G CA 1.496 46.624 45.100 0.046 0.000 0.791 206 G HN 2.129 nan 8.290 nan 0.000 0.530 207 G N -0.300 108.531 108.800 0.052 0.000 2.536 207 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.280 207 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.280 207 G C 1.300 176.242 174.900 0.070 0.000 1.152 207 G CA 1.712 46.857 45.100 0.075 0.000 0.970 207 G HN 1.249 nan 8.290 nan 0.000 0.549 208 V N -0.731 119.240 119.914 0.095 0.000 3.510 208 V HA 0.489 4.609 4.120 -0.000 0.000 0.270 208 V C 2.183 178.442 176.094 0.276 0.000 1.201 208 V CA 1.579 63.961 62.300 0.136 0.000 1.166 208 V CB -0.491 31.415 31.823 0.137 0.000 0.825 208 V HN 2.922 nan 8.190 nan 0.000 0.484 209 G N -0.465 108.432 108.800 0.161 0.000 2.157 209 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.248 209 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.248 209 G C 1.010 175.686 174.900 -0.373 0.000 0.979 209 G CA 0.464 45.592 45.100 0.047 0.000 0.650 209 G HN 1.335 nan 8.290 nan 0.000 0.529 210 A N -0.336 122.338 122.820 -0.243 0.000 1.933 210 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 210 A C 2.461 179.860 177.584 -0.309 0.000 1.175 210 A CA 2.807 54.642 52.037 -0.337 0.000 0.628 210 A CB -0.754 18.191 19.000 -0.092 0.000 0.814 210 A HN 0.795 nan 8.150 nan 0.000 0.444 211 T N -0.820 113.610 114.554 -0.207 0.000 2.643 211 T HA -0.136 4.214 4.350 -0.000 0.000 0.264 211 T C 1.879 176.439 174.700 -0.235 0.000 1.045 211 T CA 1.535 63.523 62.100 -0.188 0.000 1.155 211 T CB -0.666 68.123 68.868 -0.132 0.000 0.863 211 T HN 0.195 nan 8.240 nan 0.000 0.420 212 V N 1.507 121.278 119.914 -0.239 0.000 2.407 212 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 212 V C 2.673 178.604 176.094 -0.270 0.000 1.055 212 V CA 1.932 64.085 62.300 -0.245 0.000 1.049 212 V CB -1.068 30.642 31.823 -0.189 0.000 0.662 212 V HN 0.528 nan 8.190 nan 0.000 0.455 213 A N -0.130 122.449 122.820 -0.402 0.000 1.908 213 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 213 A C 2.416 179.855 177.584 -0.242 0.000 1.181 213 A CA 2.287 54.068 52.037 -0.428 0.000 0.627 213 A CB -0.997 17.389 19.000 -1.024 0.000 0.818 213 A HN 0.834 nan 8.150 nan 0.000 0.445 214 A N -0.384 122.296 122.820 -0.233 0.000 1.969 214 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 214 A C 2.082 179.611 177.584 -0.091 0.000 1.169 214 A CA 1.434 53.389 52.037 -0.137 0.000 0.635 214 A CB -0.520 18.398 19.000 -0.137 0.000 0.810 214 A HN 0.506 nan 8.150 nan 0.000 0.445 215 I N -0.513 119.977 120.570 -0.132 0.000 2.353 215 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 215 I C 2.874 179.019 176.117 0.047 0.000 1.119 215 I CA 0.864 62.117 61.300 -0.078 0.000 1.417 215 I CB -0.229 37.582 38.000 -0.314 0.000 1.078 215 I HN 0.326 nan 8.210 nan 0.000 0.421 216 A N 0.805 123.606 122.820 -0.031 0.000 1.930 216 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 216 A C 2.531 180.133 177.584 0.029 0.000 1.175 216 A CA 1.592 53.637 52.037 0.013 0.000 0.627 216 A CB -0.700 18.278 19.000 -0.037 0.000 0.815 216 A HN 0.399 nan 8.150 nan 0.000 0.443 217 A N -1.503 121.315 122.820 -0.002 0.000 1.972 217 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 217 A C 2.117 179.680 177.584 -0.034 0.000 1.169 217 A CA 1.707 53.737 52.037 -0.011 0.000 0.635 217 A CB -0.800 18.191 19.000 -0.015 0.000 0.810 217 A HN 0.717 nan 8.150 nan 0.000 0.446 218 H N -2.357 116.626 119.070 -0.144 0.000 2.482 218 H HA 0.056 4.612 4.556 -0.000 0.000 0.286 218 H C -0.638 174.400 175.328 -0.484 0.000 1.017 218 H CA 0.846 56.703 56.048 -0.318 0.000 1.322 218 H CB 0.137 29.661 29.762 -0.398 0.000 1.426 218 H HN 0.461 nan 8.280 nan 0.000 0.546 219 Y N 0.649 121.004 120.300 0.092 0.000 2.686 219 Y HA 0.283 4.833 4.550 -0.000 0.000 0.331 219 Y C -1.766 174.138 175.900 0.007 0.000 0.996 219 Y CA -2.708 55.427 58.100 0.059 0.000 1.293 219 Y CB 1.514 40.032 38.460 0.096 0.000 1.092 219 Y HN 0.063 nan 8.280 nan 0.000 0.524 220 P HA -0.187 nan 4.420 nan 0.000 0.218 220 P C 1.543 178.879 177.300 0.060 0.000 1.146 220 P CA 1.929 65.058 63.100 0.047 0.000 0.813 220 P CB 0.211 31.917 31.700 0.011 0.000 0.778 221 T N -4.416 110.191 114.554 0.088 0.000 3.148 221 T HA 0.093 4.443 4.350 -0.000 0.000 0.253 221 T C 0.698 175.426 174.700 0.046 0.000 1.134 221 T CA 0.087 62.223 62.100 0.059 0.000 1.051 221 T CB -0.750 68.153 68.868 0.059 0.000 0.959 221 T HN -0.040 nan 8.240 nan 0.000 0.525 222 I N 1.490 122.097 120.570 0.062 0.000 2.440 222 I HA 0.301 4.471 4.170 -0.000 0.000 0.294 222 I C 0.163 176.284 176.117 0.006 0.000 0.995 222 I CA -0.856 60.460 61.300 0.026 0.000 1.306 222 I CB 1.336 39.352 38.000 0.027 0.000 1.407 222 I HN -0.030 nan 8.210 nan 0.000 0.501 223 K N 4.742 125.136 120.400 -0.010 0.000 2.292 223 K HA 0.346 4.666 4.320 -0.000 0.000 0.270 223 K C 0.071 176.650 176.600 -0.034 0.000 1.062 223 K CA -0.344 55.933 56.287 -0.017 0.000 0.916 223 K CB 1.328 33.819 32.500 -0.015 0.000 1.166 223 K HN 0.791 nan 8.250 nan 0.000 0.458 224 G N 1.607 110.380 108.800 -0.045 0.000 2.370 224 G HA2 0.368 4.328 3.960 -0.000 0.000 0.272 224 G HA3 0.368 4.328 3.960 -0.000 0.000 0.272 224 G C -0.573 174.285 174.900 -0.070 0.000 1.208 224 G CA -0.363 44.694 45.100 -0.071 0.000 0.856 224 G HN 0.340 nan 8.290 nan 0.000 0.500 225 V N 2.774 122.652 119.914 -0.061 0.000 2.443 225 V HA 0.241 4.361 4.120 -0.000 0.000 0.293 225 V C -0.377 175.717 176.094 -0.001 0.000 1.021 225 V CA -1.110 61.171 62.300 -0.031 0.000 0.848 225 V CB 1.577 33.390 31.823 -0.016 0.000 0.998 225 V HN 0.782 nan 8.190 nan 0.000 0.424 226 N N 3.929 122.637 118.700 0.013 0.000 2.457 226 N HA 0.432 5.172 4.740 -0.000 0.000 0.250 226 N C -1.302 174.334 175.510 0.210 0.000 0.982 226 N CA -0.266 52.838 53.050 0.090 0.000 0.941 226 N CB 0.734 39.286 38.487 0.109 0.000 1.120 226 N HN 0.495 nan 8.380 nan 0.000 0.505 227 F N 3.320 123.279 119.950 0.015 0.000 2.436 227 F HA 0.568 5.095 4.527 -0.000 0.000 0.340 227 F C -0.244 175.548 175.800 -0.013 0.000 1.113 227 F CA -0.445 57.556 58.000 0.002 0.000 1.022 227 F CB 0.939 39.924 39.000 -0.025 0.000 1.128 227 F HN 0.444 nan 8.300 nan 0.000 0.466 228 D N 3.727 123.701 120.400 -0.710 0.000 2.792 228 D HA 0.262 4.902 4.640 -0.000 0.000 0.335 228 D C -1.180 174.744 176.300 -0.626 0.000 1.353 228 D CA -0.471 53.169 54.000 -0.600 0.000 0.839 228 D CB 1.724 42.359 40.800 -0.275 0.000 1.396 228 D HN 0.470 nan 8.370 nan 0.000 0.479 229 L N 1.768 122.719 121.223 -0.452 0.000 2.483 229 L HA 0.102 4.442 4.340 -0.000 0.000 0.276 229 L C -1.285 175.409 176.870 -0.294 0.000 1.213 229 L CA -0.999 53.637 54.840 -0.340 0.000 0.843 229 L CB 0.206 42.104 42.059 -0.268 0.000 1.107 229 L HN 0.341 nan 8.230 nan 0.000 0.487 230 P HA -0.247 nan 4.420 nan 0.000 0.217 230 P C 1.307 178.567 177.300 -0.066 0.000 1.158 230 P CA 1.858 64.910 63.100 -0.080 0.000 0.887 230 P CB -0.024 31.671 31.700 -0.008 0.000 0.792 231 H N -1.901 117.148 119.070 -0.035 0.000 2.423 231 H HA -0.031 4.525 4.556 -0.000 0.000 0.297 231 H C 1.496 176.809 175.328 -0.026 0.000 1.075 231 H CA 1.071 57.105 56.048 -0.023 0.000 1.342 231 H CB -1.316 28.441 29.762 -0.008 0.000 1.395 231 H HN -0.089 nan 8.280 nan 0.000 0.530 232 V N 1.739 121.212 119.914 -0.735 0.000 2.358 232 V HA -0.206 3.913 4.120 -0.000 0.000 0.246 232 V C 2.622 178.587 176.094 -0.215 0.000 1.047 232 V CA 1.844 63.872 62.300 -0.453 0.000 1.035 232 V CB -0.619 30.937 31.823 -0.445 0.000 0.658 232 V HN 0.742 nan 8.190 nan 0.000 0.452 233 I N -0.142 120.302 120.570 -0.209 0.000 2.761 233 I HA -0.052 4.118 4.170 -0.000 0.000 0.261 233 I C 2.382 178.394 176.117 -0.176 0.000 1.198 233 I CA 1.447 62.629 61.300 -0.198 0.000 1.482 233 I CB -0.549 37.378 38.000 -0.122 0.000 1.100 233 I HN 0.325 nan 8.210 nan 0.000 0.445 234 S N 1.753 117.392 115.700 -0.101 0.000 2.507 234 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 234 S C 1.531 176.094 174.600 -0.062 0.000 0.988 234 S CA 1.028 59.193 58.200 -0.057 0.000 0.944 234 S CB -0.669 62.525 63.200 -0.009 0.000 0.762 234 S HN 0.854 nan 8.310 nan 0.000 0.526 235 E N 0.447 120.602 120.200 -0.075 0.000 2.526 235 E HA 0.519 4.868 4.350 -0.000 0.000 0.208 235 E C 0.410 176.952 176.600 -0.098 0.000 0.997 235 E CA -0.111 56.255 56.400 -0.057 0.000 0.961 235 E CB 0.326 30.023 29.700 -0.005 0.000 1.030 235 E HN 0.484 nan 8.360 nan 0.000 0.483 236 A N 3.508 126.211 122.820 -0.193 0.000 2.363 236 A HA 0.408 4.728 4.320 -0.000 0.000 0.270 236 A C -2.028 175.404 177.584 -0.254 0.000 1.121 236 A CA -1.317 50.567 52.037 -0.255 0.000 0.800 236 A CB 0.088 18.756 19.000 -0.555 0.000 1.052 236 A HN 0.112 nan 8.150 nan 0.000 0.493 237 P HA 0.205 nan 4.420 nan 0.000 0.276 237 P C -0.934 176.188 177.300 -0.296 0.000 1.252 237 P CA -0.368 62.570 63.100 -0.271 0.000 0.802 237 P CB 0.630 32.101 31.700 -0.382 0.000 1.035 238 Q N 0.590 120.217 119.800 -0.289 0.000 2.299 238 Q HA 0.451 4.791 4.340 -0.000 0.000 0.246 238 Q C -0.638 175.098 176.000 -0.441 0.000 0.935 238 Q CA 0.222 55.932 55.803 -0.156 0.000 0.887 238 Q CB 0.428 29.128 28.738 -0.064 0.000 1.223 238 Q HN 0.403 nan 8.270 nan 0.000 0.439 239 F N 0.748 120.724 119.950 0.043 0.000 2.588 239 F HA 0.396 4.923 4.527 -0.000 0.000 0.310 239 F C -1.984 173.801 175.800 -0.024 0.000 1.082 239 F CA -2.312 55.690 58.000 0.004 0.000 0.929 239 F CB 1.483 40.477 39.000 -0.011 0.000 1.254 239 F HN 0.302 nan 8.300 nan 0.000 0.455 240 P HA 0.243 nan 4.420 nan 0.000 0.268 240 P C 0.558 177.896 177.300 0.063 0.000 1.204 240 P CA 0.538 63.688 63.100 0.083 0.000 0.768 240 P CB 0.670 32.408 31.700 0.063 0.000 0.842 241 G N 1.036 109.855 108.800 0.031 0.000 2.166 241 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 241 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 241 G C -0.008 174.885 174.900 -0.012 0.000 0.986 241 G CA 0.098 45.204 45.100 0.009 0.000 0.683 241 G HN 0.527 nan 8.290 nan 0.000 0.527 242 V N 0.138 120.046 119.914 -0.011 0.000 2.604 242 V HA 0.758 4.878 4.120 -0.000 0.000 0.305 242 V C 0.110 176.127 176.094 -0.129 0.000 1.043 242 V CA -0.299 61.955 62.300 -0.076 0.000 0.888 242 V CB 2.196 33.970 31.823 -0.081 0.000 0.995 242 V HN 0.240 nan 8.190 nan 0.000 0.429 243 T N 3.609 118.072 114.554 -0.152 0.000 2.809 243 T HA 0.456 4.806 4.350 -0.000 0.000 0.284 243 T C -0.611 174.006 174.700 -0.138 0.000 0.992 243 T CA -0.442 61.586 62.100 -0.120 0.000 0.957 243 T CB 0.433 69.282 68.868 -0.031 0.000 0.942 243 T HN 0.610 nan 8.240 nan 0.000 0.439 244 H N 1.928 121.045 119.070 0.079 0.000 2.646 244 H HA 0.499 5.055 4.556 -0.000 0.000 0.325 244 H C -0.272 175.107 175.328 0.085 0.000 1.075 244 H CA -0.186 55.910 56.048 0.080 0.000 1.421 244 H CB 1.074 30.875 29.762 0.065 0.000 1.461 244 H HN 0.253 nan 8.280 nan 0.000 0.525 245 V N 2.070 122.132 119.914 0.247 0.000 2.735 245 V HA 0.532 4.652 4.120 -0.000 0.000 0.310 245 V C 0.562 176.786 176.094 0.217 0.000 1.061 245 V CA -0.966 61.489 62.300 0.258 0.000 0.913 245 V CB 2.303 34.323 31.823 0.328 0.000 1.005 245 V HN 0.927 nan 8.190 nan 0.000 0.428 246 G N 0.854 109.742 108.800 0.146 0.000 2.452 246 G HA2 0.845 4.805 3.960 -0.000 0.000 0.324 246 G HA3 0.845 4.805 3.960 -0.000 0.000 0.324 246 G C -0.225 174.711 174.900 0.060 0.000 1.214 246 G CA -0.041 45.041 45.100 -0.030 0.000 0.947 246 G HN 1.305 nan 8.290 nan 0.000 0.478 247 G N 0.019 108.721 108.800 -0.165 0.000 2.335 247 G HA2 0.411 4.371 3.960 -0.000 0.000 0.291 247 G HA3 0.411 4.371 3.960 -0.000 0.000 0.291 247 G C -2.091 172.773 174.900 -0.060 0.000 1.261 247 G CA -0.460 44.677 45.100 0.060 0.000 0.871 247 G HN 0.693 nan 8.290 nan 0.000 0.491 248 D N 0.648 121.125 120.400 0.128 0.000 2.462 248 D HA 0.333 4.973 4.640 -0.000 0.000 0.245 248 D C 1.819 178.195 176.300 0.126 0.000 1.122 248 D CA -0.559 53.481 54.000 0.066 0.000 0.864 248 D CB 1.036 41.889 40.800 0.088 0.000 1.098 248 D HN 0.576 nan 8.370 nan 0.000 0.541 249 M N 1.185 120.810 119.600 0.041 0.000 2.435 249 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 249 M C 0.149 176.263 176.300 -0.309 0.000 1.065 249 M CA 1.313 56.599 55.300 -0.023 0.000 1.076 249 M CB -0.395 32.096 32.600 -0.181 0.000 1.403 249 M HN 0.111 nan 8.290 nan 0.000 0.454 250 F N 1.184 121.101 119.950 -0.057 0.000 2.789 250 F HA 0.191 4.718 4.527 -0.000 0.000 0.300 250 F C 2.081 177.864 175.800 -0.029 0.000 1.132 250 F CA 0.702 58.644 58.000 -0.097 0.000 1.404 250 F CB -0.174 38.700 39.000 -0.210 0.000 1.114 250 F HN 0.152 nan 8.300 nan 0.000 0.584 251 K N -0.371 120.100 120.400 0.118 0.000 2.190 251 K HA 0.127 4.447 4.320 -0.000 0.000 0.202 251 K C 0.417 177.048 176.600 0.052 0.000 1.045 251 K CA 0.495 56.836 56.287 0.089 0.000 0.976 251 K CB 0.754 33.306 32.500 0.087 0.000 0.849 251 K HN 0.105 nan 8.250 nan 0.000 0.468 252 E N 0.452 120.672 120.200 0.033 0.000 2.388 252 E HA 0.183 4.533 4.350 -0.000 0.000 0.282 252 E C -1.762 174.761 176.600 -0.127 0.000 1.026 252 E CA -0.673 55.711 56.400 -0.028 0.000 0.820 252 E CB 1.981 31.668 29.700 -0.022 0.000 1.226 252 E HN -0.046 nan 8.360 nan 0.000 0.432 253 V N 0.045 119.818 119.914 -0.234 0.000 2.864 253 V HA 0.750 4.870 4.120 -0.000 0.000 0.314 253 V C -2.646 173.161 176.094 -0.479 0.000 1.073 253 V CA -2.210 59.773 62.300 -0.527 0.000 0.956 253 V CB 1.094 32.723 31.823 -0.324 0.000 1.023 253 V HN 0.570 nan 8.190 nan 0.000 0.435 254 P HA 0.275 nan 4.420 nan 0.000 0.269 254 P C -0.176 177.000 177.300 -0.208 0.000 1.209 254 P CA 0.259 63.144 63.100 -0.358 0.000 0.776 254 P CB 0.458 31.951 31.700 -0.345 0.000 0.876 255 S N 0.618 116.239 115.700 -0.132 0.000 2.576 255 S HA 0.620 5.090 4.470 -0.000 0.000 0.276 255 S C 0.515 175.074 174.600 -0.069 0.000 1.339 255 S CA 0.305 58.453 58.200 -0.087 0.000 1.039 255 S CB 0.578 63.739 63.200 -0.065 0.000 0.902 255 S HN 0.734 nan 8.310 nan 0.000 0.516 256 G N 0.576 109.346 108.800 -0.049 0.000 2.559 256 G HA2 0.382 4.342 3.960 -0.000 0.000 0.291 256 G HA3 0.382 4.342 3.960 -0.000 0.000 0.291 256 G C -0.657 174.234 174.900 -0.016 0.000 1.424 256 G CA -0.606 44.475 45.100 -0.032 0.000 0.786 256 G HN 0.515 nan 8.290 nan 0.000 0.485 257 D N -0.553 119.845 120.400 -0.003 0.000 2.240 257 D HA 0.124 4.764 4.640 -0.000 0.000 0.206 257 D C 0.501 176.821 176.300 0.034 0.000 0.963 257 D CA 1.323 55.330 54.000 0.011 0.000 0.863 257 D CB 0.582 41.389 40.800 0.011 0.000 0.973 257 D HN 0.255 nan 8.370 nan 0.000 0.501 258 T N 0.569 115.150 114.554 0.044 0.000 2.952 258 T HA 0.503 4.853 4.350 -0.000 0.000 0.305 258 T C -0.334 174.405 174.700 0.065 0.000 1.064 258 T CA -0.498 61.650 62.100 0.079 0.000 1.008 258 T CB 2.355 71.306 68.868 0.139 0.000 1.078 258 T HN -0.171 nan 8.240 nan 0.000 0.459 259 I N 3.151 123.760 120.570 0.064 0.000 2.433 259 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 259 I C -1.031 175.109 176.117 0.038 0.000 1.001 259 I CA -1.003 60.320 61.300 0.038 0.000 1.119 259 I CB 1.801 39.821 38.000 0.032 0.000 1.289 259 I HN 0.341 nan 8.210 nan 0.000 0.438 260 L N 7.906 129.149 121.223 0.033 0.000 2.322 260 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 260 L C -1.051 175.819 176.870 -0.000 0.000 1.014 260 L CA -0.114 54.741 54.840 0.025 0.000 0.815 260 L CB 1.397 43.480 42.059 0.039 0.000 1.247 260 L HN 0.539 nan 8.230 nan 0.000 0.421 261 M N 5.776 125.359 119.600 -0.028 0.000 2.067 261 M HA 0.361 4.841 4.480 -0.000 0.000 0.286 261 M C -1.000 175.299 176.300 -0.002 0.000 0.922 261 M CA -0.465 54.839 55.300 0.008 0.000 0.937 261 M CB 1.656 34.269 32.600 0.020 0.000 1.550 261 M HN 0.524 nan 8.290 nan 0.000 0.433 262 K N 2.943 123.360 120.400 0.029 0.000 2.240 262 K HA 0.201 4.521 4.320 -0.000 0.000 0.271 262 K C -0.635 176.077 176.600 0.185 0.000 1.018 262 K CA -0.038 56.254 56.287 0.008 0.000 0.874 262 K CB 0.877 33.343 32.500 -0.056 0.000 1.098 262 K HN 0.657 nan 8.250 nan 0.000 0.458 263 W N 4.354 125.609 121.300 -0.074 0.000 5.121 263 W HA -0.247 4.413 4.660 -0.000 0.000 0.372 263 W C -0.081 176.552 176.519 0.191 0.000 1.394 263 W CA 0.122 57.365 57.345 -0.168 0.000 0.885 263 W CB -1.661 27.752 29.460 -0.077 0.000 2.520 263 W HN 0.584 nan 8.180 nan 0.000 1.455 264 I N -1.176 119.639 120.570 0.410 0.000 2.899 264 I HA -0.103 4.067 4.170 -0.000 0.000 0.257 264 I C 2.461 178.936 176.117 0.596 0.000 1.115 264 I CA 0.577 62.154 61.300 0.463 0.000 1.451 264 I CB -1.359 36.821 38.000 0.301 0.000 1.251 264 I HN -0.095 nan 8.210 nan 0.000 0.456 265 L N 1.136 122.654 121.223 0.492 0.000 2.079 265 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 265 L C 2.635 179.847 176.870 0.570 0.000 1.081 265 L CA 1.968 57.135 54.840 0.545 0.000 0.752 265 L CB -1.119 41.239 42.059 0.497 0.000 0.896 265 L HN 0.527 nan 8.230 nan 0.000 0.433 266 H N -1.975 117.304 119.070 0.348 0.000 2.545 266 H HA -0.098 4.458 4.556 -0.000 0.000 0.282 266 H C 1.065 176.450 175.328 0.095 0.000 1.020 266 H CA 0.707 56.883 56.048 0.214 0.000 1.243 266 H CB -0.095 29.778 29.762 0.185 0.000 1.377 266 H HN 0.282 nan 8.280 nan 0.000 0.581 267 D N -0.193 120.292 120.400 0.142 0.000 2.348 267 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 267 D C -0.475 175.543 176.300 -0.469 0.000 0.998 267 D CA 0.400 54.218 54.000 -0.303 0.000 0.873 267 D CB 0.150 40.765 40.800 -0.308 0.000 0.925 267 D HN 0.448 nan 8.370 nan 0.000 0.524 268 W N 0.544 121.984 121.300 0.234 0.000 2.882 268 W HA 0.336 4.996 4.660 -0.000 0.000 0.345 268 W C 0.487 177.128 176.519 0.203 0.000 1.125 268 W CA -1.018 56.489 57.345 0.270 0.000 1.167 268 W CB 0.511 30.215 29.460 0.406 0.000 1.431 268 W HN -0.355 nan 8.180 nan 0.000 0.543 269 S N 0.184 116.151 115.700 0.445 0.000 2.596 269 S HA -0.006 4.464 4.470 -0.000 0.000 0.260 269 S C 0.722 175.431 174.600 0.181 0.000 1.336 269 S CA 0.110 58.425 58.200 0.191 0.000 0.993 269 S CB 0.746 63.962 63.200 0.027 0.000 0.923 269 S HN 0.532 nan 8.310 nan 0.000 0.567 270 D N 1.095 121.551 120.400 0.093 0.000 2.149 270 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 270 D C 2.037 178.385 176.300 0.079 0.000 0.990 270 D CA 1.566 55.620 54.000 0.091 0.000 0.839 270 D CB -0.418 40.411 40.800 0.047 0.000 0.948 270 D HN 0.609 nan 8.370 nan 0.000 0.460 271 Q N -0.024 119.771 119.800 -0.009 0.000 2.030 271 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 271 Q C 2.074 178.080 176.000 0.009 0.000 0.986 271 Q CA 1.353 57.121 55.803 -0.058 0.000 0.843 271 Q CB -0.733 27.887 28.738 -0.196 0.000 0.904 271 Q HN 0.615 nan 8.270 nan 0.000 0.420 272 H N -1.501 117.608 119.070 0.065 0.000 2.389 272 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 272 H C 1.953 177.427 175.328 0.243 0.000 1.081 272 H CA 0.880 56.930 56.048 0.003 0.000 1.345 272 H CB 0.024 29.702 29.762 -0.140 0.000 1.393 272 H HN 0.256 nan 8.280 nan 0.000 0.520 273 C N 0.497 120.024 119.300 0.379 0.000 2.440 273 C HA -0.080 4.380 4.460 -0.000 0.000 0.278 273 C C 3.077 178.232 174.990 0.274 0.000 1.295 273 C CA 0.835 60.061 59.018 0.347 0.000 1.738 273 C CB -0.929 27.009 27.740 0.331 0.000 1.987 273 C HN 0.682 nan 8.230 nan 0.000 0.492 274 A N 0.301 123.249 122.820 0.213 0.000 1.877 274 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 274 A C 2.202 179.888 177.584 0.171 0.000 1.186 274 A CA 2.554 54.691 52.037 0.167 0.000 0.620 274 A CB -1.147 17.916 19.000 0.106 0.000 0.822 274 A HN 0.550 nan 8.150 nan 0.000 0.443 275 T N 0.122 114.789 114.554 0.189 0.000 2.708 275 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 275 T C 1.853 176.676 174.700 0.204 0.000 1.037 275 T CA 1.587 63.803 62.100 0.194 0.000 1.146 275 T CB -0.404 68.606 68.868 0.237 0.000 0.865 275 T HN 0.327 nan 8.240 nan 0.000 0.435 276 L N 0.842 122.209 121.223 0.241 0.000 2.046 276 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 276 L C 2.098 179.053 176.870 0.141 0.000 1.077 276 L CA 1.576 56.468 54.840 0.088 0.000 0.747 276 L CB -0.688 41.354 42.059 -0.029 0.000 0.896 276 L HN 0.250 nan 8.230 nan 0.000 0.432 277 L N -0.706 120.654 121.223 0.228 0.000 2.156 277 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 277 L C 2.518 179.602 176.870 0.357 0.000 1.095 277 L CA 1.035 56.079 54.840 0.340 0.000 0.770 277 L CB -0.515 41.790 42.059 0.409 0.000 0.914 277 L HN 0.254 nan 8.230 nan 0.000 0.439 278 K N 0.630 121.163 120.400 0.221 0.000 2.057 278 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 278 K C 1.801 178.497 176.600 0.161 0.000 1.050 278 K CA 1.394 57.767 56.287 0.143 0.000 0.935 278 K CB -0.143 32.401 32.500 0.073 0.000 0.715 278 K HN 0.165 nan 8.250 nan 0.000 0.439 279 N N 0.046 118.825 118.700 0.133 0.000 2.188 279 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 279 N C 1.813 177.383 175.510 0.100 0.000 1.018 279 N CA 1.381 54.483 53.050 0.086 0.000 0.858 279 N CB -0.794 37.716 38.487 0.037 0.000 0.989 279 N HN 0.222 nan 8.380 nan 0.000 0.426 280 C N 0.157 119.553 119.300 0.159 0.000 2.436 280 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 280 C C 2.491 177.627 174.990 0.243 0.000 1.241 280 C CA 0.106 59.235 59.018 0.185 0.000 1.721 280 C CB -1.292 26.600 27.740 0.253 0.000 2.043 280 C HN 0.466 nan 8.230 nan 0.000 0.472 281 Y N 2.093 122.512 120.300 0.199 0.000 2.151 281 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 281 Y C 2.046 177.921 175.900 -0.041 0.000 1.166 281 Y CA 2.154 60.254 58.100 0.000 0.000 1.163 281 Y CB -0.315 37.981 38.460 -0.274 0.000 0.974 281 Y HN 0.368 nan 8.280 nan 0.000 0.511 282 D N -0.420 120.087 120.400 0.178 0.000 2.312 282 D HA -0.037 4.603 4.640 -0.000 0.000 0.211 282 D C 1.803 178.101 176.300 -0.004 0.000 0.964 282 D CA 1.103 55.153 54.000 0.082 0.000 0.877 282 D CB -0.212 40.638 40.800 0.083 0.000 0.924 282 D HN 0.467 nan 8.370 nan 0.000 0.515 283 A N -0.211 122.604 122.820 -0.008 0.000 2.238 283 A HA 0.217 4.537 4.320 -0.000 0.000 0.210 283 A C 0.885 178.438 177.584 -0.052 0.000 1.179 283 A CA -0.051 51.962 52.037 -0.040 0.000 0.827 283 A CB 0.103 19.071 19.000 -0.054 0.000 0.856 283 A HN 0.100 nan 8.150 nan 0.000 0.488 284 L N 1.153 122.332 121.223 -0.073 0.000 2.344 284 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 284 L C -2.003 174.779 176.870 -0.145 0.000 1.035 284 L CA -2.404 52.384 54.840 -0.087 0.000 0.807 284 L CB 1.630 43.655 42.059 -0.058 0.000 1.237 284 L HN 0.076 nan 8.230 nan 0.000 0.442 285 P HA 0.077 nan 4.420 nan 0.000 0.286 285 P C 0.131 177.318 177.300 -0.188 0.000 1.293 285 P CA -0.355 62.675 63.100 -0.116 0.000 0.770 285 P CB 0.749 32.416 31.700 -0.055 0.000 1.206 286 A N -0.101 122.589 122.820 -0.217 0.000 1.978 286 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 286 A C 1.485 178.791 177.584 -0.463 0.000 1.170 286 A CA 1.569 53.387 52.037 -0.365 0.000 0.636 286 A CB -1.291 17.455 19.000 -0.423 0.000 0.810 286 A HN 0.597 nan 8.150 nan 0.000 0.448 287 H N -1.072 117.973 119.070 -0.043 0.000 2.512 287 H HA 0.297 4.853 4.556 -0.000 0.000 0.276 287 H C 0.976 176.307 175.328 0.005 0.000 1.126 287 H CA 0.080 56.122 56.048 -0.010 0.000 1.060 287 H CB -0.363 29.397 29.762 -0.003 0.000 1.646 287 H HN 0.417 nan 8.280 nan 0.000 0.571 288 G N 1.148 109.978 108.800 0.049 0.000 2.572 288 G HA2 0.405 4.365 3.960 -0.000 0.000 0.261 288 G HA3 0.405 4.365 3.960 -0.000 0.000 0.261 288 G C -0.012 174.964 174.900 0.126 0.000 1.197 288 G CA -0.498 44.639 45.100 0.062 0.000 0.870 288 G HN 0.300 nan 8.290 nan 0.000 0.548 289 K N -1.559 118.921 120.400 0.133 0.000 2.509 289 K HA 0.696 5.016 4.320 -0.000 0.000 0.266 289 K C -1.754 174.907 176.600 0.101 0.000 0.987 289 K CA -0.955 55.431 56.287 0.165 0.000 0.868 289 K CB 2.194 34.769 32.500 0.125 0.000 1.421 289 K HN 0.264 nan 8.250 nan 0.000 0.444 290 V N 1.586 121.502 119.914 0.003 0.000 2.459 290 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 290 V C -0.961 174.993 176.094 -0.234 0.000 1.029 290 V CA -0.761 61.466 62.300 -0.122 0.000 0.874 290 V CB 1.735 33.403 31.823 -0.258 0.000 0.985 290 V HN 0.571 nan 8.190 nan 0.000 0.438 291 V N 6.702 126.502 119.914 -0.189 0.000 2.407 291 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 291 V C -0.283 175.631 176.094 -0.300 0.000 1.018 291 V CA -0.447 61.696 62.300 -0.262 0.000 0.842 291 V CB 1.515 33.245 31.823 -0.154 0.000 0.996 291 V HN 0.617 nan 8.190 nan 0.000 0.426 292 L N 4.962 125.917 121.223 -0.446 0.000 2.322 292 L HA 0.696 5.036 4.340 -0.000 0.000 0.279 292 L C -0.550 176.121 176.870 -0.331 0.000 1.036 292 L CA -0.890 53.720 54.840 -0.384 0.000 0.807 292 L CB 2.035 43.769 42.059 -0.542 0.000 1.226 292 L HN 0.322 nan 8.230 nan 0.000 0.433 293 V N 2.803 122.576 119.914 -0.236 0.000 2.325 293 V HA 0.459 4.579 4.120 -0.000 0.000 0.280 293 V C -0.231 175.749 176.094 -0.190 0.000 1.016 293 V CA -0.474 61.687 62.300 -0.230 0.000 0.818 293 V CB 1.101 32.784 31.823 -0.233 0.000 1.019 293 V HN 0.743 nan 8.190 nan 0.000 0.434 294 Q N 1.940 121.662 119.800 -0.130 0.000 2.693 294 Q HA 0.533 4.873 4.340 -0.000 0.000 0.306 294 Q C -1.125 174.963 176.000 0.148 0.000 0.969 294 Q CA -0.545 55.266 55.803 0.014 0.000 0.757 294 Q CB 2.551 31.305 28.738 0.027 0.000 1.494 294 Q HN 0.627 nan 8.270 nan 0.000 0.459 295 C N 0.694 120.163 119.300 0.281 0.000 2.362 295 C HA 0.704 5.164 4.460 -0.000 0.000 0.363 295 C C 0.248 175.398 174.990 0.267 0.000 1.220 295 C CA -0.327 58.888 59.018 0.328 0.000 2.379 295 C CB 0.065 28.000 27.740 0.325 0.000 2.351 295 C HN 0.529 nan 8.230 nan 0.000 0.582 296 I N 1.733 122.398 120.570 0.159 0.000 2.499 296 I HA 0.271 4.440 4.170 -0.000 0.000 0.288 296 I C -0.587 175.512 176.117 -0.031 0.000 1.048 296 I CA -0.308 61.000 61.300 0.014 0.000 1.062 296 I CB 1.137 38.902 38.000 -0.391 0.000 1.238 296 I HN 0.435 nan 8.210 nan 0.000 0.426 297 L N 8.093 129.225 121.223 -0.151 0.000 2.513 297 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 297 L C -1.850 174.992 176.870 -0.047 0.000 1.187 297 L CA -1.282 53.391 54.840 -0.278 0.000 0.895 297 L CB 0.053 41.527 42.059 -0.975 0.000 1.147 297 L HN 0.287 nan 8.230 nan 0.000 0.483 298 P HA 0.049 nan 4.420 nan 0.000 0.275 298 P C 0.557 178.029 177.300 0.288 0.000 1.228 298 P CA -0.377 62.808 63.100 0.141 0.000 0.786 298 P CB 1.721 33.462 31.700 0.069 0.000 0.927 299 V N 2.391 122.439 119.914 0.224 0.000 2.535 299 V HA -0.067 4.053 4.120 -0.000 0.000 0.246 299 V C 0.902 177.079 176.094 0.140 0.000 1.045 299 V CA 1.551 63.960 62.300 0.183 0.000 1.058 299 V CB -1.132 30.745 31.823 0.091 0.000 0.689 299 V HN 0.555 nan 8.190 nan 0.000 0.461 300 N N 0.607 119.376 118.700 0.115 0.000 3.112 300 N HA 0.348 5.088 4.740 -0.000 0.000 0.270 300 N C -2.668 172.901 175.510 0.098 0.000 1.385 300 N CA -0.907 52.199 53.050 0.092 0.000 0.986 300 N CB 0.772 39.296 38.487 0.062 0.000 1.261 300 N HN 0.394 nan 8.380 nan 0.000 0.495 301 P HA 0.198 nan 4.420 nan 0.000 0.275 301 P C 0.008 177.376 177.300 0.114 0.000 1.266 301 P CA -0.139 63.045 63.100 0.140 0.000 0.793 301 P CB 1.081 32.964 31.700 0.305 0.000 1.074 302 E N -0.888 119.369 120.200 0.095 0.000 2.767 302 E HA 0.315 4.665 4.350 -0.000 0.000 0.192 302 E C -0.678 175.969 176.600 0.077 0.000 0.938 302 E CA 0.050 56.495 56.400 0.076 0.000 1.312 302 E CB 0.482 30.207 29.700 0.042 0.000 1.072 302 E HN 0.543 nan 8.360 nan 0.000 0.511 303 A N 2.479 125.363 122.820 0.108 0.000 2.301 303 A HA -0.197 4.123 4.320 -0.000 0.000 0.283 303 A C -0.355 177.260 177.584 0.050 0.000 1.419 303 A CA 1.101 53.201 52.037 0.106 0.000 0.730 303 A CB -2.075 16.993 19.000 0.112 0.000 1.161 303 A HN 0.480 nan 8.150 nan 0.000 0.356 304 N N -0.301 118.407 118.700 0.014 0.000 2.571 304 N HA 0.763 5.503 4.740 -0.000 0.000 0.273 304 N C -1.774 173.710 175.510 -0.043 0.000 1.340 304 N CA -1.718 51.326 53.050 -0.010 0.000 0.789 304 N CB 0.598 39.072 38.487 -0.021 0.000 1.514 304 N HN 0.030 nan 8.380 nan 0.000 0.499 305 P HA -0.194 nan 4.420 nan 0.000 0.220 305 P C 1.044 178.268 177.300 -0.126 0.000 1.144 305 P CA 1.357 64.407 63.100 -0.085 0.000 0.800 305 P CB 0.353 32.016 31.700 -0.063 0.000 0.772 306 S N 0.496 116.128 115.700 -0.113 0.000 2.329 306 S HA -0.105 4.365 4.470 -0.000 0.000 0.215 306 S C 2.278 176.762 174.600 -0.193 0.000 1.031 306 S CA 1.940 60.066 58.200 -0.124 0.000 0.985 306 S CB -1.022 62.120 63.200 -0.096 0.000 0.917 306 S HN 0.338 nan 8.310 nan 0.000 0.441 307 S N 1.244 116.807 115.700 -0.229 0.000 2.368 307 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 307 S C 1.988 176.177 174.600 -0.685 0.000 1.030 307 S CA 1.412 59.324 58.200 -0.480 0.000 0.999 307 S CB -0.976 62.036 63.200 -0.314 0.000 0.844 307 S HN 0.703 nan 8.310 nan 0.000 0.459 308 Q N 1.208 120.842 119.800 -0.277 0.000 2.084 308 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 308 Q C 2.528 178.341 176.000 -0.311 0.000 0.978 308 Q CA 1.261 56.999 55.803 -0.109 0.000 0.844 308 Q CB -0.866 27.841 28.738 -0.052 0.000 0.898 308 Q HN 0.756 nan 8.270 nan 0.000 0.426 309 G N 0.510 109.089 108.800 -0.369 0.000 2.440 309 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 309 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 309 G C 1.510 176.347 174.900 -0.105 0.000 1.154 309 G CA 1.023 45.931 45.100 -0.320 0.000 0.767 309 G HN 0.230 nan 8.290 nan 0.000 0.552 310 V N 0.399 120.223 119.914 -0.150 0.000 2.427 310 V HA -0.054 4.066 4.120 -0.000 0.000 0.248 310 V C 2.476 178.612 176.094 0.070 0.000 1.051 310 V CA 1.185 63.450 62.300 -0.058 0.000 1.048 310 V CB -0.591 31.128 31.823 -0.173 0.000 0.666 310 V HN 0.277 nan 8.190 nan 0.000 0.456 311 F N -0.101 119.902 119.950 0.089 0.000 2.293 311 F HA -0.036 4.490 4.527 -0.000 0.000 0.300 311 F C 2.312 178.229 175.800 0.195 0.000 1.086 311 F CA 0.843 58.913 58.000 0.116 0.000 1.375 311 F CB -1.263 37.805 39.000 0.114 0.000 1.045 311 F HN 0.302 nan 8.300 nan 0.000 0.516 312 H N -0.765 118.436 119.070 0.219 0.000 2.293 312 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 312 H C 2.307 177.715 175.328 0.134 0.000 1.082 312 H CA 1.610 57.750 56.048 0.154 0.000 1.308 312 H CB -0.162 29.667 29.762 0.112 0.000 1.375 312 H HN 0.023 nan 8.280 nan 0.000 0.495 313 V N 0.942 121.010 119.914 0.256 0.000 2.407 313 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 313 V C 1.985 178.125 176.094 0.077 0.000 1.055 313 V CA 2.039 64.414 62.300 0.125 0.000 1.049 313 V CB -0.475 31.426 31.823 0.130 0.000 0.662 313 V HN 0.447 nan 8.190 nan 0.000 0.455 314 D N -0.326 120.159 120.400 0.142 0.000 2.123 314 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 314 D C 2.080 178.406 176.300 0.044 0.000 0.992 314 D CA 1.428 55.486 54.000 0.097 0.000 0.833 314 D CB -0.075 40.822 40.800 0.163 0.000 0.954 314 D HN 0.179 nan 8.370 nan 0.000 0.455 315 M N -0.148 119.514 119.600 0.104 0.000 2.254 315 M HA 0.014 4.494 4.480 -0.000 0.000 0.265 315 M C 2.229 178.526 176.300 -0.004 0.000 1.066 315 M CA 0.699 56.062 55.300 0.105 0.000 1.123 315 M CB -0.592 32.151 32.600 0.239 0.000 1.388 315 M HN 0.225 nan 8.290 nan 0.000 0.425 316 I N -0.269 120.301 120.570 -0.001 0.000 2.252 316 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 316 I C 2.314 178.234 176.117 -0.328 0.000 1.102 316 I CA 0.894 62.101 61.300 -0.154 0.000 1.385 316 I CB -0.269 37.737 38.000 0.009 0.000 1.064 316 I HN 0.211 nan 8.210 nan 0.000 0.414 317 M N -0.195 119.252 119.600 -0.255 0.000 2.117 317 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 317 M C 2.408 178.534 176.300 -0.291 0.000 1.065 317 M CA 1.663 56.777 55.300 -0.310 0.000 1.114 317 M CB -1.273 31.152 32.600 -0.292 0.000 1.361 317 M HN 0.253 nan 8.290 nan 0.000 0.408 318 L N 0.758 121.836 121.223 -0.241 0.000 2.046 318 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 318 L C 2.478 179.143 176.870 -0.341 0.000 1.077 318 L CA 2.091 56.799 54.840 -0.220 0.000 0.747 318 L CB -1.004 40.975 42.059 -0.134 0.000 0.896 318 L HN 0.231 nan 8.230 nan 0.000 0.432 319 A N -1.524 120.940 122.820 -0.593 0.000 1.898 319 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 319 A C 2.015 179.197 177.584 -0.669 0.000 1.181 319 A CA 1.822 53.324 52.037 -0.892 0.000 0.620 319 A CB -0.667 17.267 19.000 -1.777 0.000 0.819 319 A HN 0.703 nan 8.150 nan 0.000 0.442 320 H N -1.414 117.442 119.070 -0.356 0.000 2.615 320 H HA 0.190 4.746 4.556 -0.000 0.000 0.275 320 H C -0.088 174.969 175.328 -0.452 0.000 0.981 320 H CA -0.005 55.828 56.048 -0.360 0.000 1.252 320 H CB -0.113 29.380 29.762 -0.449 0.000 1.447 320 H HN 0.348 nan 8.280 nan 0.000 0.498 321 N N 2.300 120.798 118.700 -0.338 0.000 2.472 321 N HA 0.191 4.931 4.740 -0.000 0.000 0.289 321 N C -2.473 172.849 175.510 -0.314 0.000 1.156 321 N CA -1.819 50.967 53.050 -0.440 0.000 0.940 321 N CB 0.982 39.151 38.487 -0.531 0.000 1.200 321 N HN -0.073 nan 8.380 nan 0.000 0.511 322 P HA 0.150 nan 4.420 nan 0.000 0.244 322 P C 0.528 177.873 177.300 0.075 0.000 1.723 322 P CA 0.387 63.443 63.100 -0.073 0.000 1.110 322 P CB -0.300 31.424 31.700 0.039 0.000 1.972 323 G N 1.173 109.974 108.800 0.002 0.000 2.175 323 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.244 323 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.244 323 G C 0.629 175.541 174.900 0.020 0.000 0.982 323 G CA -0.418 44.707 45.100 0.041 0.000 0.641 323 G HN 0.743 nan 8.290 nan 0.000 0.527 324 G N 0.259 109.013 108.800 -0.077 0.000 2.474 324 G HA2 0.553 4.513 3.960 -0.000 0.000 0.233 324 G HA3 0.553 4.513 3.960 -0.000 0.000 0.233 324 G C 0.290 175.146 174.900 -0.073 0.000 1.278 324 G CA 0.858 45.893 45.100 -0.109 0.000 0.861 324 G HN 1.607 nan 8.290 nan 0.000 0.567 325 R N 0.529 121.016 120.500 -0.023 0.000 2.728 325 R HA 0.276 4.616 4.340 -0.000 0.000 0.259 325 R C -1.341 174.992 176.300 0.054 0.000 1.057 325 R CA -1.009 55.091 56.100 -0.001 0.000 0.908 325 R CB 0.987 31.290 30.300 0.005 0.000 1.259 325 R HN 0.357 nan 8.270 nan 0.000 0.472 326 E N 2.076 122.311 120.200 0.058 0.000 2.374 326 E HA 0.356 4.706 4.350 -0.000 0.000 0.260 326 E C -0.389 176.174 176.600 -0.062 0.000 1.101 326 E CA -0.365 56.086 56.400 0.085 0.000 0.907 326 E CB 0.965 30.724 29.700 0.098 0.000 1.014 326 E HN 0.413 nan 8.360 nan 0.000 0.427 327 R N 0.848 121.259 120.500 -0.148 0.000 2.795 327 R HA 0.366 4.706 4.340 -0.000 0.000 0.275 327 R C -0.716 175.395 176.300 -0.315 0.000 0.981 327 R CA -0.830 55.053 56.100 -0.362 0.000 0.917 327 R CB 1.148 30.960 30.300 -0.814 0.000 1.202 327 R HN 0.396 nan 8.270 nan 0.000 0.469 328 Y N 0.885 121.122 120.300 -0.105 0.000 2.300 328 Y HA -0.018 4.532 4.550 -0.000 0.000 0.328 328 Y C 1.887 177.805 175.900 0.030 0.000 1.270 328 Y CA 0.060 58.154 58.100 -0.011 0.000 1.352 328 Y CB 0.702 39.159 38.460 -0.006 0.000 1.286 328 Y HN 0.725 nan 8.280 nan 0.000 0.536 329 E N 1.590 121.930 120.200 0.233 0.000 2.070 329 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 329 E C 1.956 178.679 176.600 0.205 0.000 1.004 329 E CA 2.101 58.630 56.400 0.215 0.000 0.805 329 E CB 0.015 29.747 29.700 0.053 0.000 0.744 329 E HN 0.769 nan 8.360 nan 0.000 0.451 330 R N 0.309 120.893 120.500 0.139 0.000 2.159 330 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 330 R C 1.879 178.229 176.300 0.083 0.000 1.131 330 R CA 1.758 57.912 56.100 0.090 0.000 0.982 330 R CB -0.418 29.908 30.300 0.045 0.000 0.868 330 R HN 0.257 nan 8.270 nan 0.000 0.453 331 E N 0.145 120.389 120.200 0.074 0.000 2.216 331 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 331 E C 1.415 178.014 176.600 -0.002 0.000 0.988 331 E CA 0.716 57.115 56.400 -0.002 0.000 0.834 331 E CB -0.062 29.599 29.700 -0.064 0.000 0.772 331 E HN 0.284 nan 8.360 nan 0.000 0.479 332 F N 1.621 121.645 119.950 0.123 0.000 2.259 332 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 332 F C 2.298 178.135 175.800 0.062 0.000 1.088 332 F CA 1.037 59.149 58.000 0.186 0.000 1.358 332 F CB -0.173 38.971 39.000 0.240 0.000 1.040 332 F HN -0.039 nan 8.300 nan 0.000 0.505 333 Q N -0.303 119.610 119.800 0.188 0.000 2.079 333 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 333 Q C 2.527 178.501 176.000 -0.042 0.000 0.974 333 Q CA 1.402 57.212 55.803 0.011 0.000 0.840 333 Q CB -0.485 28.279 28.738 0.043 0.000 0.898 333 Q HN 0.386 nan 8.270 nan 0.000 0.430 334 A N 0.927 123.754 122.820 0.011 0.000 1.933 334 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 334 A C 2.049 179.634 177.584 0.002 0.000 1.175 334 A CA 1.100 53.139 52.037 0.003 0.000 0.628 334 A CB -0.619 18.390 19.000 0.015 0.000 0.814 334 A HN 0.287 nan 8.150 nan 0.000 0.444 335 L N -1.102 120.139 121.223 0.029 0.000 2.109 335 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 335 L C 3.079 179.948 176.870 -0.003 0.000 1.086 335 L CA 0.838 55.722 54.840 0.073 0.000 0.760 335 L CB -0.493 41.686 42.059 0.200 0.000 0.910 335 L HN 0.461 nan 8.230 nan 0.000 0.437 336 A N 0.017 122.670 122.820 -0.278 0.000 1.841 336 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 336 A C 2.334 179.890 177.584 -0.047 0.000 1.195 336 A CA 1.148 52.871 52.037 -0.523 0.000 0.611 336 A CB -0.391 17.879 19.000 -1.216 0.000 0.835 336 A HN 0.222 nan 8.150 nan 0.000 0.443 337 R N -0.481 119.976 120.500 -0.071 0.000 2.091 337 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 337 R C 2.273 178.562 176.300 -0.018 0.000 1.136 337 R CA 1.398 57.487 56.100 -0.018 0.000 0.959 337 R CB -1.552 28.735 30.300 -0.023 0.000 0.856 337 R HN 0.549 nan 8.270 nan 0.000 0.437 338 G N 0.378 109.176 108.800 -0.004 0.000 2.470 338 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.220 338 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.220 338 G C 1.299 176.184 174.900 -0.024 0.000 1.121 338 G CA 0.732 45.828 45.100 -0.007 0.000 0.766 338 G HN 0.440 nan 8.290 nan 0.000 0.553 339 A N -0.865 121.967 122.820 0.020 0.000 2.308 339 A HA 0.520 4.840 4.320 -0.000 0.000 0.217 339 A C 1.921 179.249 177.584 -0.428 0.000 1.216 339 A CA 1.143 53.159 52.037 -0.036 0.000 0.864 339 A CB -0.153 19.026 19.000 0.300 0.000 0.902 339 A HN 1.461 nan 8.150 nan 0.000 0.499 340 G N -1.550 107.044 108.800 -0.343 0.000 2.213 340 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.226 340 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.226 340 G C 0.051 174.789 174.900 -0.269 0.000 0.992 340 G CA -0.095 44.687 45.100 -0.531 0.000 0.632 340 G HN 0.308 nan 8.290 nan 0.000 0.511 341 F N 1.813 121.781 119.950 0.030 0.000 2.518 341 F HA 0.425 4.952 4.527 -0.000 0.000 0.359 341 F C 1.959 177.777 175.800 0.031 0.000 1.118 341 F CA 1.231 59.307 58.000 0.128 0.000 1.287 341 F CB 1.247 40.291 39.000 0.073 0.000 1.132 341 F HN 0.107 nan 8.300 nan 0.000 0.587 342 T N -1.275 113.419 114.554 0.234 0.000 3.044 342 T HA 0.421 4.771 4.350 -0.000 0.000 0.260 342 T C 0.460 175.233 174.700 0.121 0.000 1.019 342 T CA 0.130 62.309 62.100 0.131 0.000 0.921 342 T CB -0.069 68.861 68.868 0.103 0.000 1.053 342 T HN 0.722 nan 8.240 nan 0.000 0.533 343 G N 0.447 109.343 108.800 0.161 0.000 2.638 343 G HA2 0.597 4.557 3.960 -0.000 0.000 0.302 343 G HA3 0.597 4.557 3.960 -0.000 0.000 0.302 343 G C -1.759 173.225 174.900 0.139 0.000 1.365 343 G CA -0.630 44.550 45.100 0.133 0.000 0.987 343 G HN 0.256 nan 8.290 nan 0.000 0.495 344 V N 1.560 121.545 119.914 0.119 0.000 2.569 344 V HA 0.620 4.740 4.120 -0.000 0.000 0.301 344 V C -0.345 175.837 176.094 0.147 0.000 1.044 344 V CA -0.899 61.501 62.300 0.167 0.000 0.874 344 V CB 1.871 33.763 31.823 0.114 0.000 1.002 344 V HN 0.802 nan 8.190 nan 0.000 0.424 345 K N 2.837 123.330 120.400 0.155 0.000 2.541 345 K HA 0.647 4.967 4.320 -0.000 0.000 0.250 345 K C -0.960 175.711 176.600 0.117 0.000 0.950 345 K CA -0.228 56.134 56.287 0.125 0.000 0.805 345 K CB 1.891 34.462 32.500 0.119 0.000 1.166 345 K HN 0.668 nan 8.250 nan 0.000 0.430 346 S N 1.808 117.589 115.700 0.136 0.000 2.489 346 S HA 0.437 4.907 4.470 -0.000 0.000 0.291 346 S C -0.908 173.898 174.600 0.342 0.000 1.151 346 S CA -0.487 57.829 58.200 0.193 0.000 1.082 346 S CB 1.766 65.030 63.200 0.107 0.000 1.019 346 S HN 0.564 nan 8.310 nan 0.000 0.492 347 T N 3.086 117.846 114.554 0.343 0.000 2.847 347 T HA 0.282 4.632 4.350 -0.000 0.000 0.291 347 T C -0.971 173.776 174.700 0.078 0.000 0.998 347 T CA -0.392 61.848 62.100 0.233 0.000 0.967 347 T CB 0.416 69.358 68.868 0.123 0.000 0.954 347 T HN 0.524 nan 8.240 nan 0.000 0.441 348 Y N 5.016 125.075 120.300 -0.402 0.000 2.620 348 Y HA 0.145 4.695 4.550 -0.000 0.000 0.330 348 Y C 0.442 176.044 175.900 -0.496 0.000 1.186 348 Y CA -0.286 57.193 58.100 -1.034 0.000 1.467 348 Y CB 0.208 37.930 38.460 -1.231 0.000 1.262 348 Y HN 0.521 nan 8.280 nan 0.000 0.550 349 I N 4.834 124.715 120.570 -1.148 0.000 3.904 349 I HA 0.151 4.321 4.170 -0.000 0.000 0.235 349 I C -0.679 175.000 176.117 -0.731 0.000 1.062 349 I CA 0.214 61.093 61.300 -0.703 0.000 1.574 349 I CB -0.831 36.884 38.000 -0.475 0.000 1.503 349 I HN 0.589 nan 8.210 nan 0.000 0.463 350 Y N -0.810 118.893 120.300 -0.994 0.000 2.687 350 Y HA 0.520 5.070 4.550 -0.000 0.000 0.338 350 Y C -0.111 175.526 175.900 -0.438 0.000 1.189 350 Y CA -0.886 56.836 58.100 -0.631 0.000 1.097 350 Y CB 1.006 39.247 38.460 -0.364 0.000 1.342 350 Y HN 0.271 nan 8.280 nan 0.000 0.461 351 A N 3.927 126.368 122.820 -0.631 0.000 2.511 351 A HA -0.282 4.038 4.320 -0.000 0.000 0.297 351 A C 0.743 178.256 177.584 -0.119 0.000 1.476 351 A CA 1.554 53.387 52.037 -0.340 0.000 0.757 351 A CB -1.975 16.913 19.000 -0.186 0.000 1.072 351 A HN 1.294 nan 8.150 nan 0.000 0.413 352 N N -3.959 114.725 118.700 -0.027 0.000 2.863 352 N HA -0.225 4.515 4.740 -0.000 0.000 0.245 352 N C 0.178 175.761 175.510 0.122 0.000 1.001 352 N CA 1.734 54.875 53.050 0.153 0.000 0.901 352 N CB -1.695 36.876 38.487 0.139 0.000 1.124 352 N HN 2.013 nan 8.380 nan 0.000 0.582 353 A N -0.266 122.459 122.820 -0.158 0.000 2.301 353 A HA 0.575 4.895 4.320 -0.000 0.000 0.298 353 A C -0.407 176.997 177.584 -0.300 0.000 1.185 353 A CA -0.235 51.706 52.037 -0.160 0.000 0.830 353 A CB 0.407 19.252 19.000 -0.259 0.000 1.112 353 A HN 0.266 nan 8.150 nan 0.000 0.508 354 W N 0.942 122.117 121.300 -0.208 0.000 2.689 354 W HA 0.593 5.253 4.660 -0.000 0.000 0.340 354 W C 0.112 176.463 176.519 -0.281 0.000 1.060 354 W CA -0.271 56.957 57.345 -0.194 0.000 1.218 354 W CB 2.081 31.497 29.460 -0.074 0.000 1.410 354 W HN 0.837 nan 8.180 nan 0.000 0.528 355 A N 4.125 126.908 122.820 -0.061 0.000 2.260 355 A HA 0.704 5.024 4.320 -0.000 0.000 0.312 355 A C -0.817 176.640 177.584 -0.210 0.000 1.321 355 A CA -0.481 51.374 52.037 -0.303 0.000 0.928 355 A CB -0.223 18.441 19.000 -0.561 0.000 1.158 355 A HN 0.592 nan 8.150 nan 0.000 0.542 356 I N 2.253 122.637 120.570 -0.311 0.000 2.355 356 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 356 I C 0.169 176.061 176.117 -0.375 0.000 0.999 356 I CA -0.207 60.913 61.300 -0.300 0.000 1.163 356 I CB 1.622 39.342 38.000 -0.467 0.000 1.316 356 I HN 0.709 nan 8.210 nan 0.000 0.454 357 E N 5.975 126.088 120.200 -0.144 0.000 2.146 357 E HA 0.402 4.752 4.350 -0.000 0.000 0.282 357 E C -1.472 175.230 176.600 0.171 0.000 0.989 357 E CA -0.624 55.739 56.400 -0.061 0.000 0.799 357 E CB 0.960 30.695 29.700 0.060 0.000 1.088 357 E HN 0.269 nan 8.360 nan 0.000 0.397 358 F N 3.025 122.880 119.950 -0.158 0.000 2.375 358 F HA 0.228 4.754 4.527 -0.000 0.000 0.361 358 F C 0.420 176.188 175.800 -0.054 0.000 1.117 358 F CA -1.148 56.712 58.000 -0.234 0.000 1.037 358 F CB 1.189 39.735 39.000 -0.756 0.000 1.192 358 F HN 0.240 nan 8.300 nan 0.000 0.452 359 T N 0.915 115.658 114.554 0.315 0.000 2.867 359 T HA 0.508 4.858 4.350 -0.000 0.000 0.282 359 T C 0.203 175.175 174.700 0.453 0.000 1.000 359 T CA -1.008 61.291 62.100 0.332 0.000 1.042 359 T CB 1.944 70.941 68.868 0.214 0.000 0.973 359 T HN 0.368 nan 8.240 nan 0.000 0.465 360 K N 0.000 120.634 120.400 0.390 0.000 2.780 360 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 360 K CA 0.000 56.435 56.287 0.247 0.000 0.838 360 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 360 K HN 0.000 nan 8.250 nan 0.000 0.543