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 3h8t_1_B DATA FIRST_RESID 35 DATA SEQUENCE EAVTKTVTID ASKYETWQYF SFSKGEVVNV TDYKNDLNWD MALHRYDVRL DATA SEQUENCE NCGESGKGKG GAVFSGKTEM DQATTVPTDG YTVDVLGRIT VKYEMGPDGH DATA SEQUENCE QMEYEEQGFS EVITGKKNAQ GFASGGWLEF SHGPAGPTYK LSKRVFFVRG DATA SEQUENCE ADGNIAKVQF TDYQDAELKK GVITFTYTYP VK 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.577 176.600 -0.039 0.000 1.382 35 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 35 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 36 A N 2.129 124.925 122.820 -0.041 0.000 2.450 36 A HA 0.572 4.892 4.320 -0.000 0.000 0.255 36 A C -0.182 177.382 177.584 -0.034 0.000 1.096 36 A CA -0.019 51.992 52.037 -0.043 0.000 0.778 36 A CB 0.608 19.590 19.000 -0.030 0.000 1.031 36 A HN 0.107 nan 8.150 nan 0.000 0.494 37 V N 2.373 122.262 119.914 -0.041 0.000 2.628 37 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 37 V C 0.237 176.254 176.094 -0.129 0.000 1.045 37 V CA -0.425 61.838 62.300 -0.062 0.000 0.905 37 V CB 2.207 34.005 31.823 -0.042 0.000 0.997 37 V HN 0.944 nan 8.190 nan 0.000 0.436 38 T N 5.107 119.590 114.554 -0.120 0.000 2.794 38 T HA 0.571 4.921 4.350 -0.000 0.000 0.280 38 T C -0.449 174.151 174.700 -0.167 0.000 0.987 38 T CA -0.622 61.385 62.100 -0.155 0.000 0.993 38 T CB 0.900 69.718 68.868 -0.083 0.000 0.939 38 T HN 0.573 nan 8.240 nan 0.000 0.449 39 K N 1.108 121.364 120.400 -0.240 0.000 2.482 39 K HA 0.632 4.952 4.320 -0.000 0.000 0.257 39 K C -0.534 176.019 176.600 -0.078 0.000 0.969 39 K CA -0.839 55.365 56.287 -0.137 0.000 0.842 39 K CB 2.376 34.814 32.500 -0.103 0.000 1.359 39 K HN 0.514 nan 8.250 nan 0.000 0.441 40 T N 0.600 115.101 114.554 -0.089 0.000 2.895 40 T HA 0.578 4.928 4.350 -0.000 0.000 0.283 40 T C -1.179 173.359 174.700 -0.271 0.000 1.014 40 T CA -0.550 61.442 62.100 -0.179 0.000 1.037 40 T CB 0.878 69.657 68.868 -0.147 0.000 1.006 40 T HN 0.198 nan 8.240 nan 0.000 0.468 41 V N 3.892 123.447 119.914 -0.597 0.000 2.760 41 V HA 0.568 4.688 4.120 -0.000 0.000 0.309 41 V C -0.230 175.467 176.094 -0.662 0.000 1.077 41 V CA -0.790 61.084 62.300 -0.711 0.000 0.910 41 V CB 2.438 33.464 31.823 -1.328 0.000 1.008 41 V HN 1.043 nan 8.190 nan 0.000 0.424 42 T N 5.804 120.144 114.554 -0.357 0.000 2.824 42 T HA 0.742 5.092 4.350 -0.000 0.000 0.282 42 T C -0.632 173.980 174.700 -0.147 0.000 0.993 42 T CA -0.200 61.765 62.100 -0.225 0.000 0.967 42 T CB 1.157 69.941 68.868 -0.140 0.000 0.960 42 T HN 0.412 nan 8.240 nan 0.000 0.441 43 I N 2.311 122.826 120.570 -0.093 0.000 2.533 43 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 43 I C -0.687 175.410 176.117 -0.033 0.000 1.056 43 I CA -0.920 60.356 61.300 -0.040 0.000 1.057 43 I CB 2.179 40.175 38.000 -0.006 0.000 1.240 43 I HN 0.485 nan 8.210 nan 0.000 0.423 44 D N 5.916 126.293 120.400 -0.039 0.000 2.374 44 D HA 0.302 4.942 4.640 -0.000 0.000 0.240 44 D C 0.251 176.492 176.300 -0.097 0.000 1.229 44 D CA 0.007 53.970 54.000 -0.062 0.000 0.895 44 D CB 1.365 42.132 40.800 -0.055 0.000 1.046 44 D HN 0.621 nan 8.370 nan 0.000 0.498 45 A N 3.037 125.772 122.820 -0.142 0.000 2.708 45 A HA 0.146 4.466 4.320 -0.000 0.000 0.293 45 A C 1.593 178.932 177.584 -0.408 0.000 1.303 45 A CA -0.023 51.866 52.037 -0.247 0.000 0.949 45 A CB -0.282 18.576 19.000 -0.237 0.000 1.121 45 A HN 0.474 nan 8.150 nan 0.000 0.542 46 S N -0.359 115.141 115.700 -0.333 0.000 2.481 46 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 46 S C 0.930 175.207 174.600 -0.538 0.000 0.996 46 S CA 0.491 58.432 58.200 -0.431 0.000 0.942 46 S CB -0.352 62.695 63.200 -0.255 0.000 0.768 46 S HN 0.568 nan 8.310 nan 0.000 0.520 47 K N 0.251 120.419 120.400 -0.387 0.000 2.368 47 K HA 0.127 4.447 4.320 -0.000 0.000 0.282 47 K C -0.081 176.270 176.600 -0.415 0.000 1.035 47 K CA -0.304 55.817 56.287 -0.276 0.000 0.973 47 K CB 0.266 32.685 32.500 -0.134 0.000 0.957 47 K HN 0.199 nan 8.250 nan 0.000 0.474 48 Y N 2.418 122.588 120.300 -0.217 0.000 2.395 48 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 48 Y C 1.324 177.235 175.900 0.018 0.000 1.123 48 Y CA 0.791 58.794 58.100 -0.162 0.000 1.227 48 Y CB 0.357 38.753 38.460 -0.107 0.000 1.012 48 Y HN 0.744 nan 8.280 nan 0.000 0.552 49 E N -0.445 119.824 120.200 0.116 0.000 2.371 49 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 49 E C 0.711 177.355 176.600 0.074 0.000 1.012 49 E CA 0.919 57.372 56.400 0.087 0.000 0.860 49 E CB 0.102 29.841 29.700 0.065 0.000 0.811 49 E HN 0.359 nan 8.360 nan 0.000 0.502 50 T N -3.544 111.039 114.554 0.049 0.000 2.838 50 T HA 0.590 4.940 4.350 -0.000 0.000 0.292 50 T C -1.222 173.469 174.700 -0.015 0.000 1.113 50 T CA -1.064 61.088 62.100 0.086 0.000 1.008 50 T CB 0.993 69.910 68.868 0.080 0.000 1.259 50 T HN 0.013 nan 8.240 nan 0.000 0.520 51 W N 0.285 121.528 121.300 -0.095 0.000 2.706 51 W HA 0.611 5.271 4.660 0.000 0.000 0.346 51 W C -0.390 175.951 176.519 -0.297 0.000 1.071 51 W CA -0.702 56.474 57.345 -0.282 0.000 1.206 51 W CB 1.730 30.809 29.460 -0.635 0.000 1.413 51 W HN 0.470 nan 8.180 nan 0.000 0.542 52 Q N 2.188 121.923 119.800 -0.109 0.000 2.325 52 Q HA 0.300 4.640 4.340 -0.000 0.000 0.262 52 Q C -1.401 174.497 176.000 -0.170 0.000 0.968 52 Q CA -0.819 54.953 55.803 -0.051 0.000 0.877 52 Q CB 1.553 30.283 28.738 -0.013 0.000 1.253 52 Q HN 0.466 nan 8.270 nan 0.000 0.448 53 Y N 1.853 122.176 120.300 0.039 0.000 2.330 53 Y HA 0.438 4.988 4.550 -0.000 0.000 0.336 53 Y C -0.401 175.604 175.900 0.174 0.000 1.036 53 Y CA -0.697 57.413 58.100 0.016 0.000 1.125 53 Y CB 1.188 39.549 38.460 -0.165 0.000 1.194 53 Y HN 0.500 nan 8.280 nan 0.000 0.469 54 F N 2.191 122.228 119.950 0.146 0.000 2.532 54 F HA 0.581 5.107 4.527 -0.000 0.000 0.321 54 F C -0.475 175.317 175.800 -0.012 0.000 1.089 54 F CA -0.792 57.250 58.000 0.070 0.000 0.926 54 F CB 1.714 40.744 39.000 0.050 0.000 1.168 54 F HN 0.305 nan 8.300 nan 0.000 0.459 55 S N 5.922 121.147 115.700 -0.793 0.000 2.433 55 S HA 0.349 4.819 4.470 -0.000 0.000 0.310 55 S C 0.925 174.986 174.600 -0.898 0.000 1.097 55 S CA -0.543 57.267 58.200 -0.650 0.000 1.103 55 S CB 0.132 63.126 63.200 -0.343 0.000 0.992 55 S HN 0.706 nan 8.310 nan 0.000 0.469 56 F N 2.834 122.442 119.950 -0.570 0.000 2.095 56 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 56 F C 2.945 178.492 175.800 -0.421 0.000 1.104 56 F CA 1.096 58.741 58.000 -0.591 0.000 1.232 56 F CB -0.258 38.145 39.000 -0.995 0.000 0.987 56 F HN 0.752 nan 8.300 nan 0.000 0.475 57 S N 0.143 115.793 115.700 -0.084 0.000 2.383 57 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 57 S C 1.669 176.312 174.600 0.072 0.000 1.026 57 S CA 0.896 59.184 58.200 0.146 0.000 0.981 57 S CB -0.458 62.867 63.200 0.207 0.000 0.818 57 S HN 0.350 nan 8.310 nan 0.000 0.472 58 K N 0.890 121.259 120.400 -0.052 0.000 2.228 58 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 58 K C 1.363 177.941 176.600 -0.037 0.000 1.051 58 K CA 0.469 56.724 56.287 -0.053 0.000 0.960 58 K CB -0.565 31.876 32.500 -0.099 0.000 0.743 58 K HN 0.584 nan 8.250 nan 0.000 0.458 59 G N 2.104 110.843 108.800 -0.102 0.000 2.198 59 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 59 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 59 G C -0.511 174.446 174.900 0.094 0.000 1.025 59 G CA 0.573 45.735 45.100 0.103 0.000 0.769 59 G HN 0.398 nan 8.290 nan 0.000 0.507 60 E N -1.527 118.547 120.200 -0.211 0.000 2.383 60 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 60 E C -0.021 176.579 176.600 0.001 0.000 0.918 60 E CA -1.178 55.238 56.400 0.027 0.000 0.764 60 E CB 2.417 32.124 29.700 0.012 0.000 1.252 60 E HN 0.085 nan 8.360 nan 0.000 0.449 61 V N 2.069 122.121 119.914 0.229 0.000 2.673 61 V HA 0.082 4.202 4.120 -0.000 0.000 0.303 61 V C 0.212 176.370 176.094 0.106 0.000 1.046 61 V CA 0.043 62.476 62.300 0.222 0.000 1.126 61 V CB 0.512 32.455 31.823 0.200 0.000 0.934 61 V HN 0.462 nan 8.190 nan 0.000 0.487 62 V N 2.186 122.170 119.914 0.115 0.000 2.864 62 V HA 0.641 4.761 4.120 -0.000 0.000 0.314 62 V C -0.301 175.847 176.094 0.089 0.000 1.073 62 V CA -1.235 61.111 62.300 0.077 0.000 0.956 62 V CB 2.009 33.866 31.823 0.057 0.000 1.023 62 V HN 0.751 nan 8.190 nan 0.000 0.435 63 N N 1.685 120.412 118.700 0.045 0.000 2.444 63 N HA 0.561 5.301 4.740 -0.000 0.000 0.271 63 N C -1.024 174.459 175.510 -0.045 0.000 1.069 63 N CA -0.149 52.913 53.050 0.019 0.000 0.965 63 N CB 1.360 39.857 38.487 0.017 0.000 1.092 63 N HN 0.723 nan 8.380 nan 0.000 0.476 64 V N 2.996 122.826 119.914 -0.140 0.000 2.447 64 V HA 0.249 4.369 4.120 -0.000 0.000 0.292 64 V C 0.920 176.872 176.094 -0.238 0.000 1.021 64 V CA -0.565 61.550 62.300 -0.309 0.000 0.850 64 V CB 1.176 32.449 31.823 -0.917 0.000 1.005 64 V HN 0.942 nan 8.190 nan 0.000 0.426 65 T N -1.312 113.168 114.554 -0.123 0.000 3.022 65 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 65 T C 0.377 175.051 174.700 -0.044 0.000 1.060 65 T CA 0.371 62.435 62.100 -0.060 0.000 1.013 65 T CB 0.234 69.085 68.868 -0.028 0.000 0.982 65 T HN 0.476 nan 8.240 nan 0.000 0.508 66 D N 0.972 121.332 120.400 -0.067 0.000 2.621 66 D HA 0.206 4.846 4.640 -0.000 0.000 0.274 66 D C 0.623 176.877 176.300 -0.076 0.000 1.215 66 D CA -1.027 52.932 54.000 -0.067 0.000 0.810 66 D CB 0.027 40.795 40.800 -0.054 0.000 1.248 66 D HN 0.401 nan 8.370 nan 0.000 0.517 67 Y N 0.961 121.158 120.300 -0.173 0.000 2.274 67 Y HA 0.035 4.585 4.550 0.000 0.000 0.290 67 Y C 1.359 177.388 175.900 0.214 0.000 1.145 67 Y CA 0.985 58.991 58.100 -0.157 0.000 1.203 67 Y CB -0.168 37.956 38.460 -0.560 0.000 0.984 67 Y HN -0.036 nan 8.280 nan 0.000 0.533 68 K N 0.608 120.698 120.400 -0.517 0.000 2.525 68 K HA 0.031 4.351 4.320 -0.000 0.000 0.192 68 K C -0.180 176.354 176.600 -0.110 0.000 1.029 68 K CA 0.556 56.650 56.287 -0.321 0.000 1.029 68 K CB -0.080 32.137 32.500 -0.473 0.000 0.814 68 K HN 0.433 nan 8.250 nan 0.000 0.503 69 N N 1.469 120.135 118.700 -0.057 0.000 2.646 69 N HA 0.044 4.784 4.740 -0.000 0.000 0.296 69 N C -1.636 173.874 175.510 -0.000 0.000 1.886 69 N CA -0.055 52.972 53.050 -0.038 0.000 0.855 69 N CB 1.073 39.525 38.487 -0.059 0.000 1.336 69 N HN 0.022 nan 8.380 nan 0.000 0.496 70 D N 0.943 121.366 120.400 0.038 0.000 2.688 70 D HA 0.155 4.795 4.640 -0.000 0.000 0.210 70 D C -0.062 176.207 176.300 -0.052 0.000 1.333 70 D CA -0.364 53.672 54.000 0.060 0.000 0.920 70 D CB 1.104 42.013 40.800 0.181 0.000 1.554 70 D HN 0.013 nan 8.370 nan 0.000 0.579 71 L N 3.194 124.350 121.223 -0.111 0.000 2.653 71 L HA 0.225 4.565 4.340 -0.000 0.000 0.231 71 L C 1.505 178.255 176.870 -0.200 0.000 1.153 71 L CA -0.051 54.651 54.840 -0.230 0.000 0.933 71 L CB -0.157 41.805 42.059 -0.161 0.000 1.175 71 L HN 0.228 nan 8.230 nan 0.000 0.473 72 N N 1.031 119.683 118.700 -0.080 0.000 2.467 72 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 72 N C 0.002 175.535 175.510 0.039 0.000 1.106 72 N CA 0.166 53.208 53.050 -0.013 0.000 0.892 72 N CB 0.386 38.897 38.487 0.039 0.000 0.969 72 N HN 0.346 nan 8.380 nan 0.000 0.454 73 W N -0.786 120.463 121.300 -0.086 0.000 2.706 73 W HA 0.500 5.160 4.660 0.000 0.000 0.346 73 W C -0.682 175.750 176.519 -0.146 0.000 1.071 73 W CA -0.676 56.619 57.345 -0.084 0.000 1.206 73 W CB 0.750 30.248 29.460 0.063 0.000 1.413 73 W HN -0.212 nan 8.180 nan 0.000 0.542 74 D N 1.040 121.354 120.400 -0.143 0.000 2.482 74 D HA 0.143 4.783 4.640 -0.000 0.000 0.251 74 D C 0.030 176.171 176.300 -0.266 0.000 1.073 74 D CA 0.527 54.221 54.000 -0.510 0.000 0.892 74 D CB 1.537 41.605 40.800 -1.219 0.000 1.202 74 D HN 0.294 nan 8.370 nan 0.000 0.496 75 M N 0.770 120.380 119.600 0.016 0.000 2.371 75 M HA 0.535 5.015 4.480 -0.000 0.000 0.287 75 M C -2.242 174.177 176.300 0.198 0.000 1.149 75 M CA -0.431 54.948 55.300 0.132 0.000 0.929 75 M CB 2.760 35.337 32.600 -0.038 0.000 1.683 75 M HN -0.104 nan 8.290 nan 0.000 0.470 76 A N 4.845 127.717 122.820 0.086 0.000 2.401 76 A HA 0.915 5.235 4.320 -0.000 0.000 0.310 76 A C -1.874 175.784 177.584 0.124 0.000 1.075 76 A CA -0.710 51.222 52.037 -0.174 0.000 0.746 76 A CB 1.500 19.953 19.000 -0.912 0.000 1.277 76 A HN 0.849 nan 8.150 nan 0.000 0.425 77 L N 2.593 123.876 121.223 0.100 0.000 2.362 77 L HA 0.582 4.922 4.340 -0.000 0.000 0.271 77 L C -0.536 176.242 176.870 -0.154 0.000 1.002 77 L CA -0.689 54.192 54.840 0.069 0.000 0.818 77 L CB 2.087 44.151 42.059 0.008 0.000 1.298 77 L HN 0.906 nan 8.230 nan 0.000 0.420 78 H N 4.553 123.249 119.070 -0.623 0.000 3.181 78 H HA 0.384 4.940 4.556 -0.000 0.000 0.331 78 H C -0.084 174.795 175.328 -0.749 0.000 0.988 78 H CA -0.329 55.114 56.048 -1.009 0.000 1.449 78 H CB 1.165 29.608 29.762 -2.199 0.000 1.749 78 H HN 0.694 nan 8.280 nan 0.000 0.501 79 R N 2.583 122.431 120.500 -1.088 0.000 3.812 79 R HA -0.334 4.006 4.340 -0.000 0.000 0.448 79 R C 0.300 176.198 176.300 -0.670 0.000 0.241 79 R CA 2.349 57.795 56.100 -1.090 0.000 1.418 79 R CB -1.739 27.762 30.300 -1.331 0.000 0.951 79 R HN 0.778 nan 8.270 nan 0.000 0.584 80 Y N 1.826 122.020 120.300 -0.178 0.000 2.524 80 Y HA 0.264 4.814 4.550 -0.000 0.000 0.266 80 Y C 0.338 176.333 175.900 0.158 0.000 1.180 80 Y CA -0.597 57.555 58.100 0.086 0.000 1.244 80 Y CB 0.408 38.749 38.460 -0.198 0.000 1.125 80 Y HN 0.127 nan 8.280 nan 0.000 0.524 81 D N 0.998 121.459 120.400 0.102 0.000 2.304 81 D HA 0.331 4.971 4.640 -0.000 0.000 0.247 81 D C -0.412 176.058 176.300 0.284 0.000 1.089 81 D CA 0.149 54.270 54.000 0.202 0.000 0.910 81 D CB 2.796 43.651 40.800 0.092 0.000 1.199 81 D HN -0.157 nan 8.370 nan 0.000 0.426 82 V N 1.736 121.882 119.914 0.386 0.000 2.656 82 V HA 0.444 4.564 4.120 -0.000 0.000 0.307 82 V C 0.041 176.343 176.094 0.348 0.000 1.051 82 V CA -0.903 61.582 62.300 0.307 0.000 0.893 82 V CB 2.390 34.248 31.823 0.057 0.000 0.999 82 V HN 0.457 nan 8.190 nan 0.000 0.426 83 R N 4.265 124.921 120.500 0.261 0.000 2.670 83 R HA 0.853 5.193 4.340 -0.000 0.000 0.289 83 R C -1.924 174.501 176.300 0.209 0.000 0.965 83 R CA -0.626 55.523 56.100 0.081 0.000 0.899 83 R CB 1.781 31.814 30.300 -0.445 0.000 1.173 83 R HN 0.704 nan 8.270 nan 0.000 0.456 84 L N 1.849 123.209 121.223 0.230 0.000 2.301 84 L HA 0.407 4.747 4.340 -0.000 0.000 0.264 84 L C -0.160 176.785 176.870 0.125 0.000 1.016 84 L CA -1.267 53.696 54.840 0.206 0.000 0.821 84 L CB 1.908 44.023 42.059 0.094 0.000 1.346 84 L HN 0.639 nan 8.230 nan 0.000 0.429 85 N N 1.795 120.307 118.700 -0.313 0.000 2.807 85 N HA 0.311 5.051 4.740 -0.000 0.000 0.259 85 N C -1.173 174.185 175.510 -0.253 0.000 1.149 85 N CA -0.059 52.598 53.050 -0.654 0.000 1.042 85 N CB -0.250 37.483 38.487 -1.257 0.000 1.367 85 N HN 0.704 nan 8.380 nan 0.000 0.516 86 C N -1.425 117.836 119.300 -0.065 0.000 3.176 86 C HA 0.758 5.218 4.460 -0.000 0.000 0.343 86 C C 1.083 176.091 174.990 0.029 0.000 1.332 86 C CA -0.381 58.622 59.018 -0.025 0.000 1.200 86 C CB 0.725 28.456 27.740 -0.015 0.000 1.440 86 C HN 0.673 nan 8.230 nan 0.000 0.458 87 G N 0.883 109.696 108.800 0.022 0.000 2.634 87 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.309 87 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.309 87 G C 0.550 175.480 174.900 0.050 0.000 1.265 87 G CA 0.967 46.087 45.100 0.034 0.000 0.998 87 G HN 1.232 nan 8.290 nan 0.000 0.551 88 E N 0.703 120.944 120.200 0.068 0.000 2.478 88 E HA 0.055 4.405 4.350 -0.000 0.000 0.198 88 E C 2.485 179.164 176.600 0.131 0.000 1.046 88 E CA 1.136 57.588 56.400 0.087 0.000 0.870 88 E CB -0.022 29.740 29.700 0.104 0.000 0.818 88 E HN 0.328 nan 8.360 nan 0.000 0.527 89 S N -0.623 115.180 115.700 0.171 0.000 2.511 89 S HA 0.321 4.791 4.470 -0.000 0.000 0.214 89 S C 0.658 175.479 174.600 0.369 0.000 0.997 89 S CA 0.313 58.708 58.200 0.326 0.000 0.908 89 S CB 1.289 64.685 63.200 0.326 0.000 0.803 89 S HN 0.347 nan 8.310 nan 0.000 0.504 90 G N 0.532 109.433 108.800 0.168 0.000 2.322 90 G HA2 0.363 4.323 3.960 -0.000 0.000 0.295 90 G HA3 0.363 4.323 3.960 -0.000 0.000 0.295 90 G C -1.054 173.838 174.900 -0.014 0.000 1.369 90 G CA -0.727 44.434 45.100 0.101 0.000 0.821 90 G HN 0.000 nan 8.290 nan 0.000 0.536 91 K N -0.341 120.022 120.400 -0.061 0.000 2.372 91 K HA 0.277 4.597 4.320 -0.000 0.000 0.200 91 K C 1.348 177.885 176.600 -0.105 0.000 1.022 91 K CA 0.276 56.520 56.287 -0.072 0.000 1.125 91 K CB 1.029 33.492 32.500 -0.062 0.000 0.855 91 K HN 0.577 nan 8.250 nan 0.000 0.524 92 G N 0.994 109.693 108.800 -0.168 0.000 2.553 92 G HA2 0.023 3.983 3.960 -0.000 0.000 0.278 92 G HA3 0.023 3.983 3.960 -0.000 0.000 0.278 92 G C 0.009 174.832 174.900 -0.129 0.000 1.349 92 G CA -0.455 44.532 45.100 -0.188 0.000 1.037 92 G HN 0.097 nan 8.290 nan 0.000 0.508 93 K N 0.039 120.367 120.400 -0.120 0.000 2.500 93 K HA 0.201 4.521 4.320 -0.000 0.000 0.206 93 K C 1.205 177.758 176.600 -0.079 0.000 1.034 93 K CA -0.126 56.111 56.287 -0.084 0.000 1.179 93 K CB 0.570 33.025 32.500 -0.075 0.000 0.884 93 K HN 0.426 nan 8.250 nan 0.000 0.493 94 G N 0.403 109.150 108.800 -0.089 0.000 2.651 94 G HA2 0.484 4.444 3.960 -0.000 0.000 0.260 94 G HA3 0.484 4.444 3.960 -0.000 0.000 0.260 94 G C 0.078 174.995 174.900 0.028 0.000 1.216 94 G CA 0.102 45.176 45.100 -0.044 0.000 0.913 94 G HN 0.306 nan 8.290 nan 0.000 0.535 95 G N -2.222 106.645 108.800 0.111 0.000 2.321 95 G HA2 0.653 4.612 3.960 -0.000 0.000 0.298 95 G HA3 0.653 4.612 3.960 -0.000 0.000 0.298 95 G C -1.234 173.890 174.900 0.374 0.000 1.385 95 G CA 0.204 45.432 45.100 0.213 0.000 0.856 95 G HN 1.816 nan 8.290 nan 0.000 0.584 96 A N -1.188 121.843 122.820 0.350 0.000 2.515 96 A HA 0.974 5.294 4.320 -0.000 0.000 0.298 96 A C -1.237 176.484 177.584 0.229 0.000 1.059 96 A CA -0.334 51.913 52.037 0.350 0.000 0.698 96 A CB 2.147 21.257 19.000 0.184 0.000 1.289 96 A HN 2.197 nan 8.150 nan 0.000 0.404 97 V N 2.393 122.440 119.914 0.221 0.000 2.760 97 V HA 0.691 4.811 4.120 -0.000 0.000 0.309 97 V C -1.453 174.898 176.094 0.429 0.000 1.077 97 V CA -0.746 61.655 62.300 0.168 0.000 0.910 97 V CB 1.663 33.381 31.823 -0.176 0.000 1.008 97 V HN 1.117 nan 8.190 nan 0.000 0.424 98 F N 5.551 125.659 119.950 0.263 0.000 2.467 98 F HA 0.357 4.885 4.527 0.000 0.000 0.362 98 F C 1.452 177.290 175.800 0.064 0.000 1.090 98 F CA 0.281 58.367 58.000 0.144 0.000 1.202 98 F CB 1.684 40.755 39.000 0.118 0.000 1.113 98 F HN 0.678 nan 8.300 nan 0.000 0.541 99 S N 3.682 119.188 115.700 -0.323 0.000 2.474 99 S HA 0.107 4.577 4.470 -0.000 0.000 0.235 99 S C 1.722 175.946 174.600 -0.627 0.000 0.997 99 S CA 0.608 58.644 58.200 -0.275 0.000 0.949 99 S CB -0.777 62.322 63.200 -0.170 0.000 0.766 99 S HN 1.846 nan 8.310 nan 0.000 0.517 100 G N 0.495 108.331 108.800 -1.608 0.000 2.195 100 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.246 100 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.246 100 G C -0.019 174.552 174.900 -0.548 0.000 0.984 100 G CA 0.338 44.742 45.100 -1.159 0.000 0.633 100 G HN 0.551 nan 8.290 nan 0.000 0.525 101 K N 0.375 120.542 120.400 -0.389 0.000 2.208 101 K HA 0.727 5.047 4.320 -0.000 0.000 0.247 101 K C 0.959 177.598 176.600 0.064 0.000 0.953 101 K CA 0.072 56.309 56.287 -0.084 0.000 0.837 101 K CB 1.481 33.933 32.500 -0.080 0.000 1.131 101 K HN 0.386 nan 8.250 nan 0.000 0.431 102 T N -2.688 111.906 114.554 0.066 0.000 3.084 102 T HA 0.273 4.623 4.350 -0.000 0.000 0.270 102 T C -0.135 174.592 174.700 0.046 0.000 1.008 102 T CA -0.297 61.849 62.100 0.076 0.000 0.900 102 T CB 0.118 69.038 68.868 0.086 0.000 1.084 102 T HN 0.470 nan 8.240 nan 0.000 0.538 103 E N 0.826 121.040 120.200 0.023 0.000 2.246 103 E HA 0.420 4.770 4.350 -0.000 0.000 0.266 103 E C 0.473 177.072 176.600 -0.002 0.000 0.880 103 E CA -0.830 55.580 56.400 0.016 0.000 0.762 103 E CB 1.762 31.472 29.700 0.017 0.000 1.180 103 E HN -0.078 nan 8.360 nan 0.000 0.416 104 M N 1.703 121.301 119.600 -0.003 0.000 2.080 104 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 104 M C 1.338 177.636 176.300 -0.004 0.000 1.068 104 M CA 1.805 57.094 55.300 -0.019 0.000 1.109 104 M CB -0.854 31.741 32.600 -0.008 0.000 1.342 104 M HN 0.555 nan 8.290 nan 0.000 0.405 105 D N -0.956 119.448 120.400 0.007 0.000 2.363 105 D HA -0.131 4.509 4.640 -0.000 0.000 0.220 105 D C 1.592 177.905 176.300 0.021 0.000 0.994 105 D CA 0.681 54.691 54.000 0.017 0.000 0.890 105 D CB -0.383 40.425 40.800 0.013 0.000 0.906 105 D HN 0.289 nan 8.370 nan 0.000 0.530 106 Q N 0.136 119.946 119.800 0.015 0.000 2.398 106 Q HA 0.221 4.561 4.340 -0.000 0.000 0.204 106 Q C 0.494 176.513 176.000 0.031 0.000 0.932 106 Q CA 0.582 56.394 55.803 0.016 0.000 0.916 106 Q CB 0.273 29.014 28.738 0.006 0.000 1.024 106 Q HN 0.428 nan 8.270 nan 0.000 0.504 107 A N 1.641 124.486 122.820 0.041 0.000 2.798 107 A HA 0.293 4.613 4.320 -0.000 0.000 0.316 107 A C 0.967 178.697 177.584 0.242 0.000 1.506 107 A CA -0.201 51.908 52.037 0.119 0.000 1.162 107 A CB -0.286 18.705 19.000 -0.014 0.000 1.138 107 A HN 0.234 nan 8.150 nan 0.000 0.532 108 T N -2.049 112.611 114.554 0.175 0.000 2.990 108 T HA 0.125 4.475 4.350 -0.000 0.000 0.250 108 T C 0.652 175.401 174.700 0.082 0.000 1.041 108 T CA 0.472 62.649 62.100 0.128 0.000 1.010 108 T CB 0.026 68.932 68.868 0.063 0.000 1.003 108 T HN 0.333 nan 8.240 nan 0.000 0.499 109 T N 3.173 117.755 114.554 0.047 0.000 2.733 109 T HA 0.538 4.888 4.350 -0.000 0.000 0.294 109 T C -0.267 174.251 174.700 -0.305 0.000 0.956 109 T CA -0.406 61.648 62.100 -0.075 0.000 0.987 109 T CB 1.347 70.176 68.868 -0.065 0.000 0.920 109 T HN 0.081 nan 8.240 nan 0.000 0.470 110 V N 7.557 127.243 119.914 -0.380 0.000 2.408 110 V HA 0.224 4.344 4.120 -0.000 0.000 0.267 110 V C -1.834 173.996 176.094 -0.439 0.000 1.047 110 V CA -1.783 60.088 62.300 -0.715 0.000 0.937 110 V CB 0.327 31.940 31.823 -0.351 0.000 0.999 110 V HN 0.711 nan 8.190 nan 0.000 0.472 111 P HA 0.136 nan 4.420 nan 0.000 0.269 111 P C 0.873 178.216 177.300 0.071 0.000 1.209 111 P CA -0.000 62.986 63.100 -0.189 0.000 0.776 111 P CB 0.514 32.031 31.700 -0.305 0.000 0.876 112 T N -2.630 111.970 114.554 0.077 0.000 3.022 112 T HA 0.189 4.539 4.350 -0.000 0.000 0.250 112 T C 0.134 174.950 174.700 0.194 0.000 1.060 112 T CA 0.114 62.285 62.100 0.119 0.000 1.013 112 T CB -0.362 68.526 68.868 0.034 0.000 0.982 112 T HN 0.525 nan 8.240 nan 0.000 0.508 113 D N -1.487 119.034 120.400 0.203 0.000 2.759 113 D HA 0.505 5.145 4.640 -0.000 0.000 0.321 113 D C 0.644 177.012 176.300 0.114 0.000 1.267 113 D CA -0.235 53.895 54.000 0.216 0.000 0.933 113 D CB 0.329 41.191 40.800 0.104 0.000 1.431 113 D HN 0.228 nan 8.370 nan 0.000 0.504 114 G N -1.681 107.184 108.800 0.109 0.000 2.137 114 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.237 114 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.237 114 G C -0.694 174.194 174.900 -0.019 0.000 1.002 114 G CA 0.018 45.129 45.100 0.018 0.000 0.702 114 G HN 0.402 nan 8.290 nan 0.000 0.515 115 Y N 1.989 122.331 120.300 0.069 0.000 2.585 115 Y HA 0.414 4.964 4.550 -0.000 0.000 0.354 115 Y C 1.517 177.459 175.900 0.070 0.000 1.024 115 Y CA 0.256 58.410 58.100 0.090 0.000 1.321 115 Y CB 0.454 38.969 38.460 0.092 0.000 1.151 115 Y HN 0.098 nan 8.280 nan 0.000 0.525 116 T N 3.502 118.151 114.554 0.158 0.000 2.916 116 T HA 0.196 4.546 4.350 -0.000 0.000 0.303 116 T C 0.210 174.964 174.700 0.090 0.000 1.025 116 T CA -0.333 61.827 62.100 0.099 0.000 1.142 116 T CB 0.707 69.613 68.868 0.064 0.000 0.947 116 T HN 0.268 nan 8.240 nan 0.000 0.544 117 V N 3.000 122.948 119.914 0.057 0.000 2.716 117 V HA 0.194 4.314 4.120 -0.000 0.000 0.304 117 V C 0.237 176.331 176.094 -0.000 0.000 1.053 117 V CA -0.780 61.544 62.300 0.040 0.000 0.984 117 V CB 1.756 33.604 31.823 0.041 0.000 1.021 117 V HN 0.845 nan 8.190 nan 0.000 0.467 118 D N 1.899 122.299 120.400 0.000 0.000 2.443 118 D HA 0.323 4.963 4.640 -0.000 0.000 0.239 118 D C -0.064 176.232 176.300 -0.007 0.000 1.136 118 D CA 0.472 54.453 54.000 -0.031 0.000 0.879 118 D CB 0.970 41.792 40.800 0.036 0.000 1.195 118 D HN 0.466 nan 8.370 nan 0.000 0.443 119 V N -0.649 119.242 119.914 -0.038 0.000 3.113 119 V HA 0.562 4.682 4.120 -0.000 0.000 0.316 119 V C -0.154 176.072 176.094 0.220 0.000 1.125 119 V CA -1.175 61.161 62.300 0.060 0.000 1.026 119 V CB 1.232 33.073 31.823 0.030 0.000 1.080 119 V HN 0.350 nan 8.190 nan 0.000 0.444 120 L N 1.792 123.145 121.223 0.215 0.000 2.397 120 L HA 0.790 5.130 4.340 -0.000 0.000 0.271 120 L C 0.763 177.821 176.870 0.314 0.000 1.148 120 L CA 0.775 55.761 54.840 0.244 0.000 0.825 120 L CB 0.819 42.960 42.059 0.137 0.000 1.117 120 L HN 1.105 nan 8.230 nan 0.000 0.456 121 G N 1.899 110.814 108.800 0.191 0.000 2.649 121 G HA2 0.409 4.369 3.960 -0.000 0.000 0.290 121 G HA3 0.409 4.369 3.960 -0.000 0.000 0.290 121 G C -1.748 173.019 174.900 -0.222 0.000 1.426 121 G CA -0.869 44.181 45.100 -0.083 0.000 0.794 121 G HN 0.470 nan 8.290 nan 0.000 0.483 122 R N 0.175 120.514 120.500 -0.267 0.000 2.347 122 R HA 0.431 4.771 4.340 -0.000 0.000 0.304 122 R C -0.555 175.626 176.300 -0.197 0.000 1.072 122 R CA -0.312 55.671 56.100 -0.195 0.000 0.980 122 R CB 0.295 30.443 30.300 -0.253 0.000 0.986 122 R HN 0.255 nan 8.270 nan 0.000 0.448 123 I N 3.760 124.292 120.570 -0.064 0.000 2.406 123 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 123 I C 0.019 176.184 176.117 0.080 0.000 0.999 123 I CA -0.583 60.678 61.300 -0.066 0.000 1.124 123 I CB 1.904 39.839 38.000 -0.108 0.000 1.289 123 I HN 0.592 nan 8.210 nan 0.000 0.441 124 T N 5.837 120.482 114.554 0.151 0.000 2.727 124 T HA 0.228 4.578 4.350 -0.000 0.000 0.295 124 T C 1.283 176.079 174.700 0.160 0.000 0.915 124 T CA -0.304 61.894 62.100 0.164 0.000 1.066 124 T CB 0.824 69.811 68.868 0.199 0.000 0.891 124 T HN 0.562 nan 8.240 nan 0.000 0.516 125 V N 0.347 120.270 119.914 0.015 0.000 3.643 125 V HA 0.538 4.658 4.120 -0.000 0.000 0.280 125 V C 0.327 176.435 176.094 0.024 0.000 1.351 125 V CA 0.070 62.403 62.300 0.055 0.000 1.073 125 V CB -0.273 31.556 31.823 0.010 0.000 0.863 125 V HN 0.497 nan 8.190 nan 0.000 0.436 126 K N 0.176 120.508 120.400 -0.113 0.000 2.523 126 K HA 0.617 4.937 4.320 -0.000 0.000 0.257 126 K C -1.995 174.403 176.600 -0.337 0.000 0.932 126 K CA -0.599 55.587 56.287 -0.169 0.000 0.812 126 K CB 2.565 34.974 32.500 -0.151 0.000 1.326 126 K HN 0.296 nan 8.250 nan 0.000 0.433 127 Y N 1.414 121.356 120.300 -0.597 0.000 2.401 127 Y HA 0.490 5.040 4.550 -0.000 0.000 0.330 127 Y C -1.699 173.977 175.900 -0.373 0.000 1.071 127 Y CA -0.389 57.307 58.100 -0.672 0.000 1.049 127 Y CB 1.801 39.415 38.460 -1.411 0.000 1.239 127 Y HN 0.675 nan 8.280 nan 0.000 0.437 128 E N 7.079 127.026 120.200 -0.421 0.000 2.311 128 E HA 0.300 4.650 4.350 -0.000 0.000 0.281 128 E C -1.404 175.025 176.600 -0.285 0.000 0.905 128 E CA -0.876 55.396 56.400 -0.213 0.000 0.778 128 E CB 1.354 30.984 29.700 -0.117 0.000 1.240 128 E HN 0.657 nan 8.360 nan 0.000 0.410 129 M N 2.529 122.040 119.600 -0.149 0.000 2.233 129 M HA 0.442 4.922 4.480 -0.000 0.000 0.350 129 M C 0.501 176.761 176.300 -0.067 0.000 1.176 129 M CA 0.366 55.608 55.300 -0.097 0.000 1.150 129 M CB 0.731 33.341 32.600 0.018 0.000 1.530 129 M HN 0.790 nan 8.290 nan 0.000 0.459 130 G N 3.109 111.866 108.800 -0.072 0.000 2.753 130 G HA2 0.534 4.494 3.960 -0.000 0.000 0.303 130 G HA3 0.534 4.494 3.960 -0.000 0.000 0.303 130 G C -2.491 172.379 174.900 -0.050 0.000 1.242 130 G CA -0.433 44.636 45.100 -0.052 0.000 0.810 130 G HN 0.411 nan 8.290 nan 0.000 0.515 131 P HA 0.113 nan 4.420 nan 0.000 0.226 131 P C -0.110 177.163 177.300 -0.044 0.000 1.153 131 P CA 0.960 64.038 63.100 -0.036 0.000 0.777 131 P CB 0.356 32.038 31.700 -0.029 0.000 0.794 132 D N -0.258 120.109 120.400 -0.055 0.000 2.463 132 D HA 0.319 4.959 4.640 -0.000 0.000 0.224 132 D C 1.259 177.507 176.300 -0.087 0.000 1.174 132 D CA 0.409 54.374 54.000 -0.059 0.000 0.829 132 D CB 0.617 41.387 40.800 -0.049 0.000 0.993 132 D HN 0.155 nan 8.370 nan 0.000 0.497 133 G N 1.559 110.294 108.800 -0.109 0.000 2.587 133 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.212 133 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.212 133 G C -0.395 174.390 174.900 -0.192 0.000 1.327 133 G CA -0.761 44.226 45.100 -0.187 0.000 0.898 133 G HN 0.435 nan 8.290 nan 0.000 0.551 134 H N 0.335 119.297 119.070 -0.181 0.000 2.878 134 H HA 0.661 5.217 4.556 0.000 0.000 0.290 134 H C 0.201 175.298 175.328 -0.384 0.000 1.065 134 H CA -0.500 55.292 56.048 -0.427 0.000 1.477 134 H CB 0.684 30.036 29.762 -0.683 0.000 1.484 134 H HN 0.510 nan 8.280 nan 0.000 0.504 135 Q N 3.913 123.566 119.800 -0.246 0.000 2.256 135 Q HA 0.394 4.734 4.340 -0.000 0.000 0.254 135 Q C -0.186 175.616 176.000 -0.329 0.000 0.916 135 Q CA -0.130 55.548 55.803 -0.208 0.000 0.932 135 Q CB 1.844 30.486 28.738 -0.161 0.000 1.207 135 Q HN 0.776 nan 8.270 nan 0.000 0.426 136 M N 1.338 120.744 119.600 -0.324 0.000 2.644 136 M HA 0.463 4.943 4.480 -0.000 0.000 0.304 136 M C -0.355 175.569 176.300 -0.628 0.000 1.215 136 M CA -0.611 54.382 55.300 -0.512 0.000 0.871 136 M CB 2.488 34.733 32.600 -0.591 0.000 1.740 136 M HN 0.367 nan 8.290 nan 0.000 0.464 137 E N 0.482 120.279 120.200 -0.671 0.000 2.277 137 E HA 0.621 4.971 4.350 -0.000 0.000 0.266 137 E C -1.933 174.260 176.600 -0.678 0.000 0.901 137 E CA -0.656 55.406 56.400 -0.564 0.000 0.782 137 E CB 2.565 32.118 29.700 -0.245 0.000 1.228 137 E HN 0.420 nan 8.360 nan 0.000 0.424 138 Y N 0.083 120.360 120.300 -0.038 0.000 2.576 138 Y HA 0.423 4.973 4.550 0.000 0.000 0.346 138 Y C -0.183 175.702 175.900 -0.026 0.000 1.018 138 Y CA -0.896 57.180 58.100 -0.040 0.000 1.050 138 Y CB 2.019 40.447 38.460 -0.054 0.000 1.280 138 Y HN 0.361 nan 8.280 nan 0.000 0.474 139 E N 0.677 120.965 120.200 0.146 0.000 2.343 139 E HA 0.312 4.662 4.350 -0.000 0.000 0.270 139 E C -1.356 175.284 176.600 0.066 0.000 0.895 139 E CA -1.210 55.244 56.400 0.090 0.000 0.767 139 E CB 2.123 31.867 29.700 0.072 0.000 1.248 139 E HN 0.426 nan 8.360 nan 0.000 0.440 140 E N 2.484 122.715 120.200 0.052 0.000 2.223 140 E HA 0.162 4.512 4.350 -0.000 0.000 0.282 140 E C -0.579 176.064 176.600 0.070 0.000 1.046 140 E CA 0.120 56.544 56.400 0.041 0.000 0.857 140 E CB 1.128 30.851 29.700 0.039 0.000 1.055 140 E HN 0.397 nan 8.360 nan 0.000 0.409 141 Q N 0.412 120.261 119.800 0.080 0.000 2.553 141 Q HA 0.563 4.903 4.340 -0.000 0.000 0.293 141 Q C -0.010 176.095 176.000 0.174 0.000 1.038 141 Q CA -1.180 54.696 55.803 0.122 0.000 0.777 141 Q CB 1.556 30.363 28.738 0.117 0.000 1.487 141 Q HN 0.531 nan 8.270 nan 0.000 0.426 142 G N 0.645 109.554 108.800 0.182 0.000 2.467 142 G HA2 0.536 4.496 3.960 -0.000 0.000 0.257 142 G HA3 0.536 4.496 3.960 -0.000 0.000 0.257 142 G C -0.759 174.324 174.900 0.306 0.000 1.227 142 G CA 0.005 45.248 45.100 0.239 0.000 0.835 142 G HN 0.502 nan 8.290 nan 0.000 0.556 143 F N -0.504 119.474 119.950 0.046 0.000 2.741 143 F HA 0.680 5.207 4.527 0.000 0.000 0.313 143 F C -0.391 175.457 175.800 0.080 0.000 1.153 143 F CA -1.391 56.653 58.000 0.073 0.000 0.931 143 F CB 1.606 40.712 39.000 0.177 0.000 1.335 143 F HN 0.479 nan 8.300 nan 0.000 0.460 144 S N 1.187 116.760 115.700 -0.211 0.000 2.399 144 S HA 0.160 4.630 4.470 -0.000 0.000 0.301 144 S C 0.632 174.897 174.600 -0.558 0.000 1.093 144 S CA -0.268 57.736 58.200 -0.326 0.000 1.077 144 S CB 0.498 63.637 63.200 -0.101 0.000 0.980 144 S HN 0.861 nan 8.310 nan 0.000 0.494 145 E N 3.431 123.162 120.200 -0.781 0.000 2.150 145 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 145 E C 1.632 178.136 176.600 -0.159 0.000 0.985 145 E CA 0.939 57.023 56.400 -0.526 0.000 0.814 145 E CB 0.095 29.565 29.700 -0.383 0.000 0.752 145 E HN 0.685 nan 8.360 nan 0.000 0.466 146 V N 1.057 120.899 119.914 -0.120 0.000 2.287 146 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 146 V C 2.181 178.219 176.094 -0.092 0.000 1.053 146 V CA 1.713 64.012 62.300 -0.002 0.000 1.027 146 V CB -0.305 31.562 31.823 0.075 0.000 0.646 146 V HN 0.334 nan 8.190 nan 0.000 0.447 147 I N -0.663 119.728 120.570 -0.298 0.000 2.400 147 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 147 I C 2.436 178.489 176.117 -0.107 0.000 1.109 147 I CA 1.431 62.388 61.300 -0.572 0.000 1.425 147 I CB -0.628 37.032 38.000 -0.566 0.000 1.094 147 I HN 0.267 nan 8.210 nan 0.000 0.425 148 T N 0.364 114.937 114.554 0.031 0.000 2.904 148 T HA 0.161 4.511 4.350 -0.000 0.000 0.267 148 T C 0.924 175.689 174.700 0.108 0.000 1.059 148 T CA 1.069 63.280 62.100 0.185 0.000 1.137 148 T CB -0.286 68.838 68.868 0.426 0.000 0.879 148 T HN 0.644 nan 8.240 nan 0.000 0.467 149 G N 1.077 109.937 108.800 0.100 0.000 2.663 149 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 149 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 149 G C -1.186 173.822 174.900 0.181 0.000 1.288 149 G CA -1.055 44.100 45.100 0.092 0.000 0.836 149 G HN 0.343 nan 8.290 nan 0.000 0.584 150 K N 0.637 121.121 120.400 0.140 0.000 2.156 150 K HA 0.404 4.724 4.320 -0.000 0.000 0.271 150 K C 0.236 176.915 176.600 0.131 0.000 0.995 150 K CA -0.603 55.787 56.287 0.171 0.000 0.890 150 K CB 1.525 34.095 32.500 0.117 0.000 1.073 150 K HN 0.461 nan 8.250 nan 0.000 0.454 151 K N 2.642 123.112 120.400 0.116 0.000 2.205 151 K HA 0.080 4.400 4.320 -0.000 0.000 0.279 151 K C 0.202 176.825 176.600 0.038 0.000 1.027 151 K CA -0.687 55.628 56.287 0.047 0.000 0.932 151 K CB 0.644 33.117 32.500 -0.044 0.000 1.032 151 K HN 0.631 nan 8.250 nan 0.000 0.466 152 N N 1.404 120.137 118.700 0.055 0.000 2.514 152 N HA 0.123 4.863 4.740 -0.000 0.000 0.299 152 N C 0.820 176.334 175.510 0.006 0.000 1.292 152 N CA -0.143 52.937 53.050 0.051 0.000 0.963 152 N CB -0.137 38.407 38.487 0.094 0.000 1.124 152 N HN 0.420 nan 8.380 nan 0.000 0.580 153 A N -1.090 121.739 122.820 0.015 0.000 1.940 153 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 153 A C 1.697 179.248 177.584 -0.054 0.000 1.176 153 A CA 1.578 53.604 52.037 -0.019 0.000 0.631 153 A CB -0.768 18.232 19.000 0.001 0.000 0.814 153 A HN 0.685 nan 8.150 nan 0.000 0.446 154 Q N -1.820 117.966 119.800 -0.024 0.000 2.360 154 Q HA 0.368 4.708 4.340 -0.000 0.000 0.202 154 Q C 1.029 176.797 176.000 -0.387 0.000 0.915 154 Q CA 0.769 56.497 55.803 -0.125 0.000 0.943 154 Q CB 0.497 29.257 28.738 0.036 0.000 1.064 154 Q HN 0.912 nan 8.270 nan 0.000 0.511 155 G N -0.667 107.957 108.800 -0.294 0.000 2.159 155 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.227 155 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.227 155 G C -0.371 174.347 174.900 -0.303 0.000 0.986 155 G CA -0.621 44.277 45.100 -0.338 0.000 0.651 155 G HN 0.230 nan 8.290 nan 0.000 0.523 156 F N 1.800 121.759 119.950 0.015 0.000 2.420 156 F HA 0.678 5.205 4.527 -0.000 0.000 0.352 156 F C 0.837 176.667 175.800 0.050 0.000 1.108 156 F CA -0.239 57.813 58.000 0.087 0.000 1.162 156 F CB 1.439 40.459 39.000 0.034 0.000 1.118 156 F HN 0.312 nan 8.300 nan 0.000 0.510 157 A N 2.807 125.765 122.820 0.230 0.000 2.306 157 A HA 0.785 5.104 4.320 -0.000 0.000 0.314 157 A C -0.281 177.349 177.584 0.078 0.000 1.164 157 A CA -0.243 51.863 52.037 0.114 0.000 0.822 157 A CB 0.586 19.618 19.000 0.053 0.000 1.130 157 A HN 0.813 nan 8.150 nan 0.000 0.496 158 S N 0.125 115.852 115.700 0.045 0.000 2.596 158 S HA 0.769 5.239 4.470 -0.000 0.000 0.270 158 S C 0.388 174.989 174.600 0.002 0.000 1.155 158 S CA 0.117 58.317 58.200 -0.001 0.000 0.827 158 S CB 1.194 64.391 63.200 -0.005 0.000 1.130 158 S HN 2.574 nan 8.310 nan 0.000 0.467 159 G N -0.372 108.414 108.800 -0.024 0.000 2.194 159 G HA2 0.010 3.970 3.960 -0.000 0.000 0.236 159 G HA3 0.010 3.970 3.960 -0.000 0.000 0.236 159 G C 0.621 175.506 174.900 -0.024 0.000 0.987 159 G CA 0.340 45.424 45.100 -0.027 0.000 0.635 159 G HN 1.500 nan 8.290 nan 0.000 0.520 160 G N -0.519 108.289 108.800 0.014 0.000 3.271 160 G HA2 0.480 4.440 3.960 -0.000 0.000 0.174 160 G HA3 0.480 4.440 3.960 -0.000 0.000 0.174 160 G C 1.163 176.202 174.900 0.230 0.000 1.385 160 G CA 0.477 45.660 45.100 0.138 0.000 0.979 160 G HN 0.727 nan 8.290 nan 0.000 0.610 161 W N -0.803 120.542 121.300 0.075 0.000 2.770 161 W HA 0.430 5.090 4.660 -0.000 0.000 0.256 161 W C -0.548 175.996 176.519 0.042 0.000 1.291 161 W CA 0.158 57.565 57.345 0.104 0.000 1.396 161 W CB -0.133 29.251 29.460 -0.126 0.000 1.114 161 W HN 0.117 nan 8.180 nan 0.000 0.637 162 L N 2.590 123.449 121.223 -0.605 0.000 2.476 162 L HA 0.363 4.703 4.340 -0.000 0.000 0.269 162 L C -0.824 175.802 176.870 -0.407 0.000 0.965 162 L CA -0.664 53.745 54.840 -0.718 0.000 0.845 162 L CB 1.676 42.803 42.059 -1.554 0.000 1.259 162 L HN -0.183 nan 8.230 nan 0.000 0.403 163 E N 5.149 125.206 120.200 -0.239 0.000 2.105 163 E HA 0.194 4.544 4.350 -0.000 0.000 0.285 163 E C -1.243 175.263 176.600 -0.157 0.000 1.055 163 E CA 0.022 56.330 56.400 -0.153 0.000 0.843 163 E CB 1.020 30.649 29.700 -0.118 0.000 1.067 163 E HN 0.425 nan 8.360 nan 0.000 0.398 164 F N 2.146 121.939 119.950 -0.261 0.000 2.458 164 F HA 0.424 4.950 4.527 -0.000 0.000 0.336 164 F C 0.081 175.791 175.800 -0.150 0.000 1.114 164 F CA -0.364 57.477 58.000 -0.266 0.000 0.987 164 F CB 1.491 40.364 39.000 -0.211 0.000 1.130 164 F HN 0.314 nan 8.300 nan 0.000 0.458 165 S N 3.150 118.289 115.700 -0.935 0.000 2.998 165 S HA 0.639 5.109 4.470 -0.000 0.000 0.321 165 S C -1.929 172.203 174.600 -0.779 0.000 1.171 165 S CA -0.452 57.227 58.200 -0.868 0.000 0.882 165 S CB 0.913 63.749 63.200 -0.606 0.000 1.301 165 S HN 0.722 nan 8.310 nan 0.000 0.629 166 H N -0.850 117.728 119.070 -0.821 0.000 2.895 166 H HA 0.638 5.194 4.556 -0.000 0.000 0.373 166 H C 0.569 175.688 175.328 -0.347 0.000 1.174 166 H CA 0.194 55.961 56.048 -0.468 0.000 1.144 166 H CB 1.385 31.023 29.762 -0.207 0.000 1.793 166 H HN 0.786 nan 8.280 nan 0.000 0.551 167 G N 0.714 109.418 108.800 -0.160 0.000 2.494 167 G HA2 0.167 4.127 3.960 -0.000 0.000 0.270 167 G HA3 0.167 4.127 3.960 -0.000 0.000 0.270 167 G C -1.305 173.562 174.900 -0.056 0.000 1.423 167 G CA -1.024 44.007 45.100 -0.116 0.000 1.055 167 G HN 0.501 nan 8.290 nan 0.000 0.536 168 P HA 0.132 nan 4.420 nan 0.000 0.225 168 P C 0.429 177.729 177.300 0.000 0.000 1.148 168 P CA 1.625 64.714 63.100 -0.017 0.000 0.779 168 P CB 0.430 32.116 31.700 -0.023 0.000 0.780 169 A N -1.590 121.214 122.820 -0.027 0.000 2.602 169 A HA 0.620 4.940 4.320 -0.000 0.000 0.238 169 A C 0.432 177.965 177.584 -0.085 0.000 0.863 169 A CA 0.253 52.275 52.037 -0.025 0.000 1.148 169 A CB 0.045 19.032 19.000 -0.022 0.000 1.227 169 A HN 0.278 nan 8.150 nan 0.000 0.460 170 G N -0.024 108.644 108.800 -0.220 0.000 2.356 170 G HA2 0.389 4.349 3.960 -0.000 0.000 0.288 170 G HA3 0.389 4.349 3.960 -0.000 0.000 0.288 170 G C -3.645 170.756 174.900 -0.831 0.000 1.302 170 G CA -0.273 44.531 45.100 -0.495 0.000 0.887 170 G HN 0.109 nan 8.290 nan 0.000 0.521 171 P HA 0.424 nan 4.420 nan 0.000 0.279 171 P C -0.166 176.754 177.300 -0.633 0.000 1.239 171 P CA 0.176 62.851 63.100 -0.708 0.000 0.789 171 P CB 1.399 32.936 31.700 -0.272 0.000 0.933 172 T N 0.058 114.097 114.554 -0.859 0.000 2.908 172 T HA 0.691 5.041 4.350 -0.000 0.000 0.290 172 T C -1.169 172.989 174.700 -0.904 0.000 1.034 172 T CA -0.624 61.098 62.100 -0.630 0.000 1.010 172 T CB 0.994 69.629 68.868 -0.388 0.000 1.068 172 T HN 0.276 nan 8.240 nan 0.000 0.481 173 Y N -0.022 120.096 120.300 -0.304 0.000 2.457 173 Y HA 0.714 5.264 4.550 -0.000 0.000 0.343 173 Y C -0.252 175.475 175.900 -0.288 0.000 0.994 173 Y CA -1.095 56.743 58.100 -0.436 0.000 1.031 173 Y CB 2.469 40.414 38.460 -0.859 0.000 1.246 173 Y HN 0.741 nan 8.280 nan 0.000 0.449 174 K N 3.126 123.453 120.400 -0.122 0.000 2.601 174 K HA 0.498 4.818 4.320 -0.000 0.000 0.249 174 K C -1.844 174.742 176.600 -0.023 0.000 0.966 174 K CA -0.391 55.875 56.287 -0.035 0.000 0.827 174 K CB 0.931 33.401 32.500 -0.049 0.000 1.178 174 K HN 0.735 nan 8.250 nan 0.000 0.437 175 L N 3.610 124.892 121.223 0.098 0.000 2.462 175 L HA 0.102 4.442 4.340 -0.000 0.000 0.272 175 L C 1.297 178.242 176.870 0.126 0.000 1.166 175 L CA 0.167 55.111 54.840 0.173 0.000 0.880 175 L CB 1.045 43.279 42.059 0.291 0.000 1.142 175 L HN 0.957 nan 8.230 nan 0.000 0.473 176 S N 1.824 117.599 115.700 0.125 0.000 2.470 176 S HA -0.062 4.407 4.470 -0.000 0.000 0.225 176 S C 1.045 175.708 174.600 0.104 0.000 1.006 176 S CA 0.038 58.284 58.200 0.077 0.000 0.934 176 S CB 0.048 63.267 63.200 0.030 0.000 0.778 176 S HN 0.683 nan 8.310 nan 0.000 0.517 177 K N 0.201 120.711 120.400 0.183 0.000 3.349 177 K HA -0.153 4.167 4.320 -0.000 0.000 0.310 177 K C -0.320 176.347 176.600 0.110 0.000 1.267 177 K CA 0.772 57.160 56.287 0.168 0.000 0.920 177 K CB -2.122 30.451 32.500 0.122 0.000 1.240 177 K HN 0.635 nan 8.250 nan 0.000 0.453 178 R N 0.601 121.126 120.500 0.042 0.000 2.585 178 R HA 0.139 4.479 4.340 -0.000 0.000 0.275 178 R C 0.371 176.492 176.300 -0.299 0.000 1.018 178 R CA 0.062 56.056 56.100 -0.175 0.000 1.072 178 R CB 0.490 30.381 30.300 -0.683 0.000 0.953 178 R HN -0.131 nan 8.270 nan 0.000 0.419 179 V N 5.497 125.293 119.914 -0.198 0.000 2.394 179 V HA 0.322 4.442 4.120 -0.000 0.000 0.282 179 V C -0.370 175.479 176.094 -0.408 0.000 1.031 179 V CA -0.304 61.852 62.300 -0.240 0.000 0.881 179 V CB 0.777 32.498 31.823 -0.170 0.000 0.982 179 V HN 0.462 nan 8.190 nan 0.000 0.451 180 F N 3.782 123.753 119.950 0.035 0.000 2.492 180 F HA 0.645 5.172 4.527 -0.000 0.000 0.327 180 F C -0.173 175.518 175.800 -0.181 0.000 1.079 180 F CA -0.865 57.168 58.000 0.056 0.000 0.967 180 F CB 1.428 40.545 39.000 0.195 0.000 1.169 180 F HN 0.274 nan 8.300 nan 0.000 0.472 181 F N 1.526 121.699 119.950 0.372 0.000 2.408 181 F HA 0.615 5.142 4.527 0.000 0.000 0.344 181 F C -0.337 175.753 175.800 0.484 0.000 1.112 181 F CA -0.880 57.334 58.000 0.356 0.000 1.096 181 F CB 1.429 40.606 39.000 0.294 0.000 1.129 181 F HN -0.027 nan 8.300 nan 0.000 0.486 182 V N 4.465 124.731 119.914 0.587 0.000 2.447 182 V HA 0.372 4.492 4.120 -0.000 0.000 0.292 182 V C -0.064 176.287 176.094 0.429 0.000 1.021 182 V CA -1.020 61.574 62.300 0.490 0.000 0.850 182 V CB 1.509 33.573 31.823 0.402 0.000 1.005 182 V HN 0.661 nan 8.190 nan 0.000 0.426 183 R N 2.438 123.102 120.500 0.273 0.000 2.347 183 R HA 0.462 4.802 4.340 -0.000 0.000 0.304 183 R C 0.800 177.225 176.300 0.208 0.000 1.072 183 R CA 0.190 56.340 56.100 0.084 0.000 0.980 183 R CB 1.267 31.424 30.300 -0.239 0.000 0.986 183 R HN 0.929 nan 8.270 nan 0.000 0.448 184 G N 1.016 109.994 108.800 0.296 0.000 2.588 184 G HA2 0.243 4.203 3.960 -0.000 0.000 0.278 184 G HA3 0.243 4.203 3.960 -0.000 0.000 0.278 184 G C 0.815 175.691 174.900 -0.040 0.000 1.307 184 G CA 0.092 45.283 45.100 0.151 0.000 1.016 184 G HN 0.695 nan 8.290 nan 0.000 0.503 185 A N -0.447 122.266 122.820 -0.178 0.000 2.019 185 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 185 A C 1.772 179.279 177.584 -0.129 0.000 1.164 185 A CA 2.198 54.091 52.037 -0.240 0.000 0.644 185 A CB -0.289 18.482 19.000 -0.381 0.000 0.805 185 A HN 0.618 nan 8.150 nan 0.000 0.449 186 D N -2.966 117.402 120.400 -0.053 0.000 2.340 186 D HA 0.315 4.955 4.640 -0.000 0.000 0.217 186 D C 1.134 177.430 176.300 -0.007 0.000 1.081 186 D CA 0.823 54.810 54.000 -0.022 0.000 0.842 186 D CB -0.376 40.432 40.800 0.013 0.000 0.934 186 D HN 0.684 nan 8.370 nan 0.000 0.511 187 G N 0.129 108.924 108.800 -0.008 0.000 2.225 187 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 187 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 187 G C 0.180 175.075 174.900 -0.007 0.000 0.988 187 G CA -0.132 44.947 45.100 -0.036 0.000 0.625 187 G HN 0.397 nan 8.290 nan 0.000 0.527 188 N N 0.616 119.361 118.700 0.075 0.000 2.454 188 N HA 0.386 5.126 4.740 -0.000 0.000 0.254 188 N C 0.401 176.036 175.510 0.209 0.000 1.228 188 N CA 0.469 53.573 53.050 0.089 0.000 0.900 188 N CB 0.650 39.192 38.487 0.092 0.000 1.089 188 N HN 0.430 nan 8.380 nan 0.000 0.449 189 I N 1.077 121.714 120.570 0.112 0.000 2.412 189 I HA 0.417 4.587 4.170 -0.000 0.000 0.296 189 I C 0.315 176.597 176.117 0.276 0.000 0.987 189 I CA -0.787 60.636 61.300 0.204 0.000 1.180 189 I CB 1.591 39.685 38.000 0.155 0.000 1.340 189 I HN 0.378 nan 8.210 nan 0.000 0.455 190 A N 5.773 128.753 122.820 0.267 0.000 2.340 190 A HA 0.571 4.891 4.320 -0.000 0.000 0.331 190 A C -0.551 177.150 177.584 0.195 0.000 1.140 190 A CA -0.709 51.416 52.037 0.147 0.000 0.801 190 A CB 1.136 19.867 19.000 -0.448 0.000 1.234 190 A HN 0.718 nan 8.150 nan 0.000 0.469 191 K N 1.711 122.203 120.400 0.153 0.000 2.227 191 K HA 0.571 4.891 4.320 -0.000 0.000 0.280 191 K C -1.415 175.196 176.600 0.020 0.000 1.041 191 K CA -0.211 56.073 56.287 -0.005 0.000 0.905 191 K CB 0.846 33.317 32.500 -0.049 0.000 1.068 191 K HN 0.431 nan 8.250 nan 0.000 0.470 192 V N 4.414 124.345 119.914 0.029 0.000 2.588 192 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 192 V C -0.913 175.267 176.094 0.144 0.000 1.042 192 V CA -0.827 61.521 62.300 0.080 0.000 0.877 192 V CB 1.666 33.510 31.823 0.036 0.000 0.996 192 V HN 0.822 nan 8.190 nan 0.000 0.425 193 Q N 3.022 122.872 119.800 0.083 0.000 2.285 193 Q HA 0.558 4.898 4.340 -0.000 0.000 0.269 193 Q C -1.974 174.085 176.000 0.098 0.000 1.030 193 Q CA -0.587 55.316 55.803 0.168 0.000 0.788 193 Q CB 1.900 30.704 28.738 0.109 0.000 1.266 193 Q HN 0.615 nan 8.270 nan 0.000 0.438 194 F N 1.890 121.958 119.950 0.197 0.000 2.420 194 F HA 0.195 4.722 4.527 -0.000 0.000 0.352 194 F C 1.452 177.373 175.800 0.202 0.000 1.108 194 F CA 0.127 58.186 58.000 0.098 0.000 1.162 194 F CB 1.697 40.585 39.000 -0.186 0.000 1.118 194 F HN 0.659 nan 8.300 nan 0.000 0.510 195 T N -2.391 112.314 114.554 0.252 0.000 2.985 195 T HA 0.220 4.570 4.350 -0.000 0.000 0.254 195 T C -0.084 174.738 174.700 0.204 0.000 1.021 195 T CA -0.016 62.207 62.100 0.204 0.000 0.957 195 T CB 0.180 69.101 68.868 0.089 0.000 1.047 195 T HN 0.428 nan 8.240 nan 0.000 0.511 196 D N -0.057 120.488 120.400 0.243 0.000 2.654 196 D HA 0.290 4.930 4.640 -0.000 0.000 0.231 196 D C -1.114 175.382 176.300 0.327 0.000 1.239 196 D CA -0.736 53.362 54.000 0.164 0.000 0.790 196 D CB 1.546 42.321 40.800 -0.041 0.000 1.480 196 D HN 0.189 nan 8.370 nan 0.000 0.442 197 Y N -0.009 120.461 120.300 0.283 0.000 2.500 197 Y HA 0.372 4.922 4.550 -0.000 0.000 0.246 197 Y C 0.200 176.205 175.900 0.175 0.000 1.146 197 Y CA -0.421 57.891 58.100 0.353 0.000 1.230 197 Y CB 0.264 38.798 38.460 0.124 0.000 1.214 197 Y HN 0.273 nan 8.280 nan 0.000 0.526 198 Q N 0.401 120.001 119.800 -0.333 0.000 2.456 198 Q HA 0.381 4.721 4.340 -0.000 0.000 0.284 198 Q C -1.512 174.380 176.000 -0.179 0.000 1.061 198 Q CA -1.033 54.633 55.803 -0.230 0.000 0.799 198 Q CB 2.308 30.826 28.738 -0.367 0.000 1.445 198 Q HN 0.171 nan 8.270 nan 0.000 0.411 199 D N 0.770 121.106 120.400 -0.107 0.000 2.447 199 D HA 0.294 4.934 4.640 -0.000 0.000 0.265 199 D C 0.611 176.856 176.300 -0.092 0.000 1.250 199 D CA -0.049 53.899 54.000 -0.086 0.000 1.046 199 D CB 0.375 41.141 40.800 -0.057 0.000 1.095 199 D HN 0.651 nan 8.370 nan 0.000 0.555 200 A N -0.956 121.822 122.820 -0.069 0.000 2.168 200 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 200 A C 1.514 179.069 177.584 -0.048 0.000 1.152 200 A CA 0.766 52.767 52.037 -0.060 0.000 0.716 200 A CB -0.638 18.334 19.000 -0.047 0.000 0.794 200 A HN 0.616 nan 8.150 nan 0.000 0.465 201 E N -0.526 119.647 120.200 -0.044 0.000 2.465 201 E HA 0.336 4.686 4.350 -0.000 0.000 0.195 201 E C -0.229 176.351 176.600 -0.033 0.000 1.028 201 E CA -0.216 56.165 56.400 -0.032 0.000 0.899 201 E CB 0.030 29.716 29.700 -0.023 0.000 1.032 201 E HN 0.513 nan 8.360 nan 0.000 0.468 202 L N 0.435 121.625 121.223 -0.055 0.000 4.291 202 L HA -0.253 4.087 4.340 -0.000 0.000 0.413 202 L C 0.541 177.389 176.870 -0.036 0.000 1.162 202 L CA 0.485 55.288 54.840 -0.062 0.000 0.961 202 L CB -1.603 40.435 42.059 -0.034 0.000 2.095 202 L HN 0.144 nan 8.230 nan 0.000 0.838 203 K N 2.218 122.598 120.400 -0.033 0.000 2.412 203 K HA 0.168 4.488 4.320 -0.000 0.000 0.284 203 K C 0.514 177.111 176.600 -0.005 0.000 1.046 203 K CA -0.345 55.934 56.287 -0.015 0.000 0.999 203 K CB 0.640 33.127 32.500 -0.023 0.000 0.941 203 K HN -0.041 nan 8.250 nan 0.000 0.474 204 K N 2.122 122.542 120.400 0.034 0.000 2.202 204 K HA 0.151 4.471 4.320 -0.000 0.000 0.264 204 K C 0.871 177.500 176.600 0.048 0.000 1.010 204 K CA 0.517 56.873 56.287 0.114 0.000 0.940 204 K CB 0.968 33.590 32.500 0.204 0.000 0.983 204 K HN 0.931 nan 8.250 nan 0.000 0.475 205 G N -0.137 108.755 108.800 0.152 0.000 2.159 205 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.256 205 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.256 205 G C -0.143 174.736 174.900 -0.036 0.000 0.977 205 G CA 0.093 45.131 45.100 -0.103 0.000 0.652 205 G HN 0.329 nan 8.290 nan 0.000 0.531 206 V N 2.676 122.619 119.914 0.047 0.000 2.364 206 V HA 0.542 4.662 4.120 -0.000 0.000 0.272 206 V C 0.317 176.462 176.094 0.086 0.000 1.036 206 V CA -0.815 61.497 62.300 0.019 0.000 0.880 206 V CB 1.351 33.163 31.823 -0.019 0.000 0.991 206 V HN 0.250 nan 8.190 nan 0.000 0.460 207 I N 4.208 124.829 120.570 0.085 0.000 2.377 207 I HA 0.494 4.664 4.170 -0.000 0.000 0.293 207 I C 0.312 176.462 176.117 0.056 0.000 0.987 207 I CA -0.149 61.240 61.300 0.148 0.000 1.185 207 I CB 1.637 39.736 38.000 0.166 0.000 1.341 207 I HN 0.481 nan 8.210 nan 0.000 0.455 208 T N 7.315 121.897 114.554 0.046 0.000 2.824 208 T HA 0.737 5.087 4.350 -0.000 0.000 0.282 208 T C -0.546 174.107 174.700 -0.078 0.000 0.993 208 T CA -0.365 61.679 62.100 -0.093 0.000 0.967 208 T CB 1.225 70.041 68.868 -0.086 0.000 0.960 208 T HN 0.400 nan 8.240 nan 0.000 0.441 209 F N -0.694 119.059 119.950 -0.329 0.000 2.626 209 F HA 0.792 5.319 4.527 -0.000 0.000 0.311 209 F C -0.456 175.190 175.800 -0.256 0.000 1.088 209 F CA -1.114 56.603 58.000 -0.471 0.000 0.949 209 F CB 0.919 39.254 39.000 -1.108 0.000 1.322 209 F HN 0.289 nan 8.300 nan 0.000 0.461 210 T N 2.279 116.830 114.554 -0.006 0.000 2.837 210 T HA 0.485 4.835 4.350 -0.000 0.000 0.285 210 T C -1.308 173.543 174.700 0.252 0.000 0.984 210 T CA -0.398 61.729 62.100 0.045 0.000 1.049 210 T CB 0.664 69.542 68.868 0.017 0.000 0.947 210 T HN 0.708 nan 8.240 nan 0.000 0.472 211 Y N -0.576 119.754 120.300 0.051 0.000 2.477 211 Y HA 0.747 5.297 4.550 -0.000 0.000 0.347 211 Y C -0.735 175.190 175.900 0.042 0.000 0.981 211 Y CA -1.053 57.080 58.100 0.056 0.000 1.033 211 Y CB 1.446 39.958 38.460 0.087 0.000 1.245 211 Y HN 0.417 nan 8.280 nan 0.000 0.455 212 T N 4.694 119.238 114.554 -0.018 0.000 2.792 212 T HA 0.444 4.794 4.350 -0.000 0.000 0.280 212 T C -1.984 172.749 174.700 0.054 0.000 0.990 212 T CA -0.538 61.523 62.100 -0.064 0.000 0.960 212 T CB 0.587 69.453 68.868 -0.003 0.000 0.939 212 T HN 0.703 nan 8.240 nan 0.000 0.439 213 Y N 4.535 124.743 120.300 -0.153 0.000 2.521 213 Y HA 0.480 5.030 4.550 0.000 0.000 0.332 213 Y C -2.935 172.948 175.900 -0.027 0.000 1.121 213 Y CA -2.035 56.030 58.100 -0.057 0.000 1.037 213 Y CB 2.023 40.484 38.460 0.000 0.000 1.330 213 Y HN 0.383 nan 8.280 nan 0.000 0.452 214 P HA 0.400 nan 4.420 nan 0.000 0.286 214 P C -1.149 176.012 177.300 -0.232 0.000 1.261 214 P CA -0.306 62.355 63.100 -0.733 0.000 0.821 214 P CB 2.089 33.277 31.700 -0.853 0.000 1.013 215 V N -0.913 118.947 119.914 -0.090 0.000 2.769 215 V HA 0.591 4.711 4.120 -0.000 0.000 0.312 215 V C 0.183 176.271 176.094 -0.010 0.000 1.058 215 V CA -1.323 60.980 62.300 0.005 0.000 0.952 215 V CB 0.750 32.652 31.823 0.132 0.000 1.019 215 V HN 0.313 nan 8.190 nan 0.000 0.445 216 K N 0.000 120.391 120.400 -0.014 0.000 2.780 216 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 216 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 216 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543