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 1xpu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRMXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTMLLQN IAQSIAYNHP DATA SEQUENCE DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS TFDEPASRHV QVAEMVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXVLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKMDEV IYEEFKGTGN MELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKM WILRKIIHPM GEIDAMEFLI DATA SEQUENCE NKLAMTKTND DFFEMMK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 32.645 32.600 0.075 0.000 1.302 2 N N 1.762 120.463 118.700 0.002 0.000 2.296 2 N HA 0.322 5.064 4.740 0.005 0.000 0.294 2 N C 0.122 175.594 175.510 -0.064 0.000 1.033 2 N CA -0.132 52.928 53.050 0.016 0.000 0.839 2 N CB 2.404 40.911 38.487 0.035 0.000 1.395 2 N HN 0.464 nan 8.380 nan 0.000 0.479 3 L N 2.760 123.911 121.223 -0.120 0.000 1.976 3 L HA -0.177 4.166 4.340 0.005 0.000 0.209 3 L C 2.242 179.075 176.870 -0.062 0.000 1.071 3 L CA 2.034 56.777 54.840 -0.163 0.000 0.746 3 L CB -0.386 41.508 42.059 -0.275 0.000 0.890 3 L HN 0.745 nan 8.230 nan 0.000 0.432 4 T N -3.648 110.885 114.554 -0.034 0.000 2.881 4 T HA -0.195 4.158 4.350 0.005 0.000 0.270 4 T C 1.574 176.274 174.700 0.001 0.000 1.068 4 T CA 1.248 63.346 62.100 -0.003 0.000 1.131 4 T CB -0.395 68.478 68.868 0.008 0.000 0.871 4 T HN 0.425 nan 8.240 nan 0.000 0.479 5 E N 0.796 120.992 120.200 -0.006 0.000 2.106 5 E HA 0.014 4.366 4.350 0.005 0.000 0.192 5 E C 2.188 178.790 176.600 0.003 0.000 0.984 5 E CA 0.809 57.207 56.400 -0.002 0.000 0.806 5 E CB -0.224 29.473 29.700 -0.006 0.000 0.750 5 E HN 0.488 nan 8.360 nan 0.000 0.458 6 L N 1.069 122.292 121.223 -0.001 0.000 2.023 6 L HA -0.173 4.169 4.340 0.005 0.000 0.205 6 L C 2.568 179.456 176.870 0.030 0.000 1.073 6 L CA 1.345 56.192 54.840 0.013 0.000 0.745 6 L CB -0.388 41.674 42.059 0.005 0.000 0.900 6 L HN 0.108 nan 8.230 nan 0.000 0.435 7 K N -0.876 119.546 120.400 0.036 0.000 2.362 7 K HA -0.118 4.205 4.320 0.005 0.000 0.200 7 K C 1.441 178.061 176.600 0.034 0.000 1.046 7 K CA 1.322 57.639 56.287 0.050 0.000 0.952 7 K CB -0.213 32.327 32.500 0.066 0.000 0.753 7 K HN 0.212 nan 8.250 nan 0.000 0.466 8 N N 1.177 119.891 118.700 0.023 0.000 2.333 8 N HA -0.051 4.692 4.740 0.005 0.000 0.178 8 N C -0.022 175.498 175.510 0.016 0.000 1.018 8 N CA 1.234 54.294 53.050 0.017 0.000 0.882 8 N CB -0.207 38.287 38.487 0.011 0.000 0.984 8 N HN 0.400 nan 8.380 nan 0.000 0.434 9 T N 0.666 115.231 114.554 0.018 0.000 2.870 9 T HA 0.289 4.642 4.350 0.005 0.000 0.300 9 T C -2.568 172.145 174.700 0.022 0.000 0.989 9 T CA -1.616 60.495 62.100 0.019 0.000 1.139 9 T CB 1.034 69.914 68.868 0.020 0.000 0.920 9 T HN -0.066 nan 8.240 nan 0.000 0.537 10 P HA 0.047 nan 4.420 nan 0.000 0.267 10 P C 1.249 178.563 177.300 0.023 0.000 1.201 10 P CA -0.451 62.660 63.100 0.019 0.000 0.775 10 P CB 0.358 32.067 31.700 0.015 0.000 0.854 11 V N 1.404 121.331 119.914 0.023 0.000 2.332 11 V HA -0.276 3.847 4.120 0.005 0.000 0.248 11 V C 2.362 178.470 176.094 0.024 0.000 1.055 11 V CA 2.627 64.943 62.300 0.025 0.000 1.038 11 V CB -1.705 30.131 31.823 0.022 0.000 0.651 11 V HN 0.728 nan 8.190 nan 0.000 0.450 12 S N 0.661 116.373 115.700 0.020 0.000 2.359 12 S HA -0.302 4.171 4.470 0.005 0.000 0.224 12 S C 1.824 176.436 174.600 0.021 0.000 1.035 12 S CA 1.915 60.126 58.200 0.018 0.000 1.018 12 S CB -0.613 62.596 63.200 0.015 0.000 0.876 12 S HN 0.729 nan 8.310 nan 0.000 0.448 13 E N 0.688 120.900 120.200 0.021 0.000 2.208 13 E HA 0.068 4.421 4.350 0.005 0.000 0.193 13 E C 1.991 178.608 176.600 0.029 0.000 0.988 13 E CA 0.477 56.891 56.400 0.023 0.000 0.828 13 E CB -0.163 29.549 29.700 0.021 0.000 0.763 13 E HN 0.364 nan 8.360 nan 0.000 0.478 14 L N 0.610 121.853 121.223 0.032 0.000 2.093 14 L HA -0.133 4.210 4.340 0.005 0.000 0.208 14 L C 2.199 179.094 176.870 0.042 0.000 1.085 14 L CA 1.360 56.224 54.840 0.040 0.000 0.755 14 L CB -0.510 41.577 42.059 0.045 0.000 0.904 14 L HN 0.227 nan 8.230 nan 0.000 0.435 15 I N -0.198 120.393 120.570 0.035 0.000 2.163 15 I HA -0.262 3.911 4.170 0.005 0.000 0.240 15 I C 2.361 178.497 176.117 0.031 0.000 1.081 15 I CA 1.772 63.092 61.300 0.033 0.000 1.353 15 I CB -0.635 37.381 38.000 0.026 0.000 1.054 15 I HN 0.283 nan 8.210 nan 0.000 0.407 16 T N -0.811 113.760 114.554 0.027 0.000 3.113 16 T HA -0.031 4.322 4.350 0.005 0.000 0.263 16 T C 1.653 176.371 174.700 0.029 0.000 1.143 16 T CA 0.608 62.723 62.100 0.025 0.000 1.090 16 T CB -0.231 68.649 68.868 0.021 0.000 0.922 16 T HN 0.301 nan 8.240 nan 0.000 0.521 17 L N 0.150 121.394 121.223 0.035 0.000 2.298 17 L HA 0.422 4.765 4.340 0.005 0.000 0.209 17 L C 2.613 179.513 176.870 0.049 0.000 1.084 17 L CA 0.784 55.649 54.840 0.042 0.000 0.816 17 L CB -0.310 41.776 42.059 0.046 0.000 0.967 17 L HN 0.384 nan 8.230 nan 0.000 0.460 18 G N -1.037 107.793 108.800 0.050 0.000 2.408 18 G HA2 -0.169 3.794 3.960 0.005 0.000 0.215 18 G HA3 -0.169 3.794 3.960 0.005 0.000 0.215 18 G C 1.280 176.204 174.900 0.041 0.000 1.156 18 G CA 0.342 45.474 45.100 0.054 0.000 0.793 18 G HN 0.357 nan 8.290 nan 0.000 0.535 19 E N 0.939 121.159 120.200 0.034 0.000 2.118 19 E HA -0.128 4.224 4.350 0.005 0.000 0.195 19 E C 1.951 178.565 176.600 0.022 0.000 0.992 19 E CA 0.950 57.365 56.400 0.026 0.000 0.804 19 E CB -0.052 29.662 29.700 0.022 0.000 0.741 19 E HN 0.280 nan 8.360 nan 0.000 0.458 20 N N -0.132 118.582 118.700 0.024 0.000 2.609 20 N HA -0.059 4.683 4.740 0.005 0.000 0.190 20 N C 0.890 176.410 175.510 0.017 0.000 1.157 20 N CA 0.865 53.926 53.050 0.020 0.000 0.918 20 N CB 0.149 38.649 38.487 0.022 0.000 0.978 20 N HN 0.222 nan 8.380 nan 0.000 0.448 21 M N -1.544 118.068 119.600 0.020 0.000 2.405 21 M HA 0.278 4.760 4.480 0.005 0.000 0.292 21 M C 0.555 176.862 176.300 0.011 0.000 1.111 21 M CA -0.151 55.156 55.300 0.013 0.000 0.979 21 M CB 0.881 33.495 32.600 0.023 0.000 1.426 21 M HN 0.088 nan 8.290 nan 0.000 0.509 22 G N 1.787 110.595 108.800 0.014 0.000 2.149 22 G HA2 -0.206 3.757 3.960 0.005 0.000 0.235 22 G HA3 -0.206 3.757 3.960 0.005 0.000 0.235 22 G C -0.304 174.606 174.900 0.018 0.000 1.018 22 G CA -0.374 44.734 45.100 0.012 0.000 0.728 22 G HN 0.404 nan 8.290 nan 0.000 0.508 23 L N 0.686 121.924 121.223 0.024 0.000 2.257 23 L HA 0.447 4.790 4.340 0.005 0.000 0.290 23 L C 0.578 177.463 176.870 0.025 0.000 1.044 23 L CA -0.518 54.339 54.840 0.029 0.000 0.810 23 L CB 1.077 43.160 42.059 0.041 0.000 1.193 23 L HN 0.196 nan 8.230 nan 0.000 0.425 24 E N 2.920 123.133 120.200 0.022 0.000 2.227 24 E HA 0.147 4.499 4.350 0.005 0.000 0.282 24 E C -0.311 176.300 176.600 0.018 0.000 1.015 24 E CA -0.510 55.900 56.400 0.018 0.000 0.823 24 E CB 0.742 30.450 29.700 0.014 0.000 1.081 24 E HN 0.477 nan 8.360 nan 0.000 0.396 25 N N 2.132 120.842 118.700 0.016 0.000 2.686 25 N HA -0.222 4.520 4.740 0.005 0.000 0.261 25 N C 0.177 175.697 175.510 0.018 0.000 1.001 25 N CA 0.027 53.086 53.050 0.015 0.000 0.764 25 N CB -0.648 37.846 38.487 0.011 0.000 0.898 25 N HN 0.514 nan 8.380 nan 0.000 0.544 26 L N -0.919 120.318 121.223 0.022 0.000 2.465 26 L HA -0.010 4.333 4.340 0.005 0.000 0.224 26 L C 2.308 179.191 176.870 0.022 0.000 1.145 26 L CA 0.910 55.766 54.840 0.027 0.000 0.834 26 L CB -0.187 41.893 42.059 0.034 0.000 0.944 26 L HN 0.580 nan 8.230 nan 0.000 0.451 27 A N -0.114 122.717 122.820 0.018 0.000 2.178 27 A HA -0.163 4.160 4.320 0.005 0.000 0.218 27 A C 2.031 179.622 177.584 0.011 0.000 1.157 27 A CA 1.140 53.186 52.037 0.015 0.000 0.689 27 A CB -0.302 18.706 19.000 0.013 0.000 0.787 27 A HN 0.233 nan 8.150 nan 0.000 0.465 28 R N -0.248 120.258 120.500 0.010 0.000 2.633 28 R HA 0.369 4.711 4.340 0.005 0.000 0.348 28 R C -0.195 176.108 176.300 0.005 0.000 1.100 28 R CA -0.080 56.023 56.100 0.006 0.000 1.068 28 R CB -0.397 29.906 30.300 0.005 0.000 1.351 28 R HN 0.683 nan 8.270 nan 0.000 0.575 29 M N -1.090 118.515 119.600 0.007 0.000 2.484 29 M HA 0.534 5.017 4.480 0.005 0.000 0.289 29 M C -0.730 175.573 176.300 0.006 0.000 1.206 29 M CA -1.153 54.149 55.300 0.004 0.000 0.892 29 M CB 2.300 34.904 32.600 0.008 0.000 1.712 29 M HN -0.114 nan 8.290 nan 0.000 0.462 30 R N 1.555 122.052 120.500 -0.004 0.000 2.694 30 R HA 0.208 4.551 4.340 0.005 0.000 0.268 30 R C 0.486 176.792 176.300 0.010 0.000 1.061 30 R CA -0.427 55.671 56.100 -0.003 0.000 1.133 30 R CB 0.779 31.068 30.300 -0.017 0.000 1.020 30 R HN 1.029 nan 8.270 nan 0.000 0.475 31 K N 1.044 121.455 120.400 0.019 0.000 2.127 31 K HA -0.378 3.945 4.320 0.005 0.000 0.212 31 K C 1.910 178.543 176.600 0.056 0.000 1.050 31 K CA 2.544 58.854 56.287 0.037 0.000 0.929 31 K CB -0.052 32.468 32.500 0.034 0.000 0.715 31 K HN 0.672 nan 8.250 nan 0.000 0.457 32 Q N 1.260 121.077 119.800 0.028 0.000 2.030 32 Q HA -0.190 4.152 4.340 0.005 0.000 0.204 32 Q C 1.561 177.568 176.000 0.012 0.000 0.986 32 Q CA 2.434 58.244 55.803 0.013 0.000 0.843 32 Q CB -0.330 28.359 28.738 -0.082 0.000 0.904 32 Q HN 0.395 nan 8.270 nan 0.000 0.420 33 D N -0.422 119.960 120.400 -0.031 0.000 2.144 33 D HA -0.130 4.513 4.640 0.005 0.000 0.199 33 D C 1.968 178.338 176.300 0.117 0.000 0.984 33 D CA 1.175 55.176 54.000 0.003 0.000 0.834 33 D CB -0.167 40.621 40.800 -0.019 0.000 0.955 33 D HN 0.375 nan 8.370 nan 0.000 0.465 34 I N 0.770 121.401 120.570 0.101 0.000 2.163 34 I HA -0.257 3.916 4.170 0.005 0.000 0.243 34 I C 2.388 178.603 176.117 0.164 0.000 1.085 34 I CA 0.820 62.187 61.300 0.112 0.000 1.347 34 I CB -0.193 37.854 38.000 0.078 0.000 1.044 34 I HN -0.052 nan 8.210 nan 0.000 0.408 35 I N 0.008 120.702 120.570 0.206 0.000 2.163 35 I HA -0.322 3.851 4.170 0.005 0.000 0.243 35 I C 2.390 178.705 176.117 0.330 0.000 1.085 35 I CA 1.810 63.254 61.300 0.241 0.000 1.347 35 I CB -0.468 37.692 38.000 0.267 0.000 1.044 35 I HN 0.069 nan 8.210 nan 0.000 0.408 36 F N 0.715 120.765 119.950 0.168 0.000 2.171 36 F HA -0.232 4.298 4.527 0.005 0.000 0.300 36 F C 2.600 178.492 175.800 0.153 0.000 1.090 36 F CA 0.993 59.126 58.000 0.221 0.000 1.293 36 F CB -0.308 38.773 39.000 0.135 0.000 1.013 36 F HN 0.026 nan 8.300 nan 0.000 0.486 37 A N -0.150 122.842 122.820 0.286 0.000 2.067 37 A HA -0.072 4.250 4.320 0.005 0.000 0.219 37 A C 2.066 179.738 177.584 0.148 0.000 1.158 37 A CA 1.150 53.291 52.037 0.174 0.000 0.661 37 A CB -0.754 18.323 19.000 0.127 0.000 0.801 37 A HN 0.436 nan 8.150 nan 0.000 0.452 38 I N -0.938 119.726 120.570 0.156 0.000 2.296 38 I HA -0.119 4.054 4.170 0.005 0.000 0.242 38 I C 2.220 178.429 176.117 0.154 0.000 1.087 38 I CA 0.698 62.082 61.300 0.140 0.000 1.393 38 I CB -0.242 37.827 38.000 0.115 0.000 1.093 38 I HN 0.233 nan 8.210 nan 0.000 0.421 39 L N 0.805 122.092 121.223 0.107 0.000 2.083 39 L HA -0.216 4.127 4.340 0.005 0.000 0.209 39 L C 2.587 179.542 176.870 0.142 0.000 1.083 39 L CA 1.359 56.226 54.840 0.044 0.000 0.752 39 L CB -0.535 41.485 42.059 -0.065 0.000 0.899 39 L HN 0.223 nan 8.230 nan 0.000 0.433 40 K N 0.068 120.568 120.400 0.167 0.000 2.097 40 K HA -0.255 4.067 4.320 0.005 0.000 0.205 40 K C 2.203 178.876 176.600 0.120 0.000 1.050 40 K CA 1.311 57.676 56.287 0.129 0.000 0.938 40 K CB 0.045 32.604 32.500 0.099 0.000 0.718 40 K HN 0.074 nan 8.250 nan 0.000 0.442 41 Q N 0.579 120.459 119.800 0.134 0.000 2.291 41 Q HA -0.154 4.189 4.340 0.005 0.000 0.206 41 Q C 0.456 176.511 176.000 0.092 0.000 0.976 41 Q CA 1.573 57.437 55.803 0.103 0.000 0.875 41 Q CB -0.365 28.431 28.738 0.097 0.000 0.927 41 Q HN 0.421 nan 8.270 nan 0.000 0.450 42 H N -0.552 118.530 119.070 0.021 0.000 2.711 42 H HA 0.182 4.741 4.556 0.005 0.000 0.288 42 H C 0.904 176.233 175.328 0.002 0.000 1.102 42 H CA 0.609 56.660 56.048 0.005 0.000 1.212 42 H CB -0.446 29.310 29.762 -0.011 0.000 1.282 42 H HN 0.366 nan 8.280 nan 0.000 0.642 43 A N 0.348 123.207 122.820 0.065 0.000 2.248 43 A HA -0.089 4.233 4.320 0.005 0.000 0.210 43 A C 1.251 178.836 177.584 0.002 0.000 1.174 43 A CA 0.179 52.235 52.037 0.032 0.000 0.750 43 A CB -0.326 18.690 19.000 0.026 0.000 0.780 43 A HN 0.322 nan 8.150 nan 0.000 0.478 44 K N 2.156 122.537 120.400 -0.031 0.000 2.652 44 K HA 0.137 4.460 4.320 0.005 0.000 0.239 44 K C -0.139 176.447 176.600 -0.023 0.000 1.235 44 K CA -0.134 56.123 56.287 -0.050 0.000 1.191 44 K CB -0.472 31.958 32.500 -0.117 0.000 1.348 44 K HN 0.346 nan 8.250 nan 0.000 0.239 45 S N 1.323 117.020 115.700 -0.006 0.000 3.805 45 S HA -0.115 4.357 4.470 0.005 0.000 0.456 45 S C 1.453 176.054 174.600 0.002 0.000 1.125 45 S CA 0.900 59.101 58.200 0.002 0.000 0.905 45 S CB -0.131 63.070 63.200 0.001 0.000 0.653 45 S HN 0.935 nan 8.310 nan 0.000 0.483 46 G N 2.013 110.817 108.800 0.006 0.000 2.157 46 G HA2 -0.198 3.765 3.960 0.005 0.000 0.239 46 G HA3 -0.198 3.765 3.960 0.005 0.000 0.239 46 G C -0.278 174.631 174.900 0.014 0.000 0.982 46 G CA -0.169 44.934 45.100 0.006 0.000 0.650 46 G HN 0.630 nan 8.290 nan 0.000 0.527 47 E N 1.436 121.655 120.200 0.030 0.000 2.200 47 E HA 0.346 4.699 4.350 0.005 0.000 0.283 47 E C -0.573 176.073 176.600 0.077 0.000 1.015 47 E CA -0.405 56.052 56.400 0.095 0.000 0.819 47 E CB 0.895 30.661 29.700 0.110 0.000 1.081 47 E HN 0.271 nan 8.360 nan 0.000 0.397 48 D N 3.012 123.413 120.400 0.002 0.000 2.312 48 D HA 0.271 4.914 4.640 0.005 0.000 0.252 48 D C 0.064 176.073 176.300 -0.484 0.000 1.150 48 D CA -0.057 53.765 54.000 -0.297 0.000 0.870 48 D CB 0.803 41.391 40.800 -0.353 0.000 1.153 48 D HN 0.276 nan 8.370 nan 0.000 0.457 49 I N 2.588 122.797 120.570 -0.601 0.000 2.404 49 I HA 0.363 4.536 4.170 0.005 0.000 0.293 49 I C -0.363 175.343 176.117 -0.686 0.000 0.992 49 I CA -0.713 60.265 61.300 -0.536 0.000 1.149 49 I CB 0.963 38.770 38.000 -0.322 0.000 1.315 49 I HN 0.099 nan 8.210 nan 0.000 0.446 50 F N 2.791 122.648 119.950 -0.155 0.000 2.575 50 F HA 0.894 5.424 4.527 0.005 0.000 0.330 50 F C 0.648 176.352 175.800 -0.159 0.000 1.056 50 F CA -0.744 57.182 58.000 -0.123 0.000 0.964 50 F CB 2.186 41.132 39.000 -0.089 0.000 1.258 50 F HN 0.431 nan 8.300 nan 0.000 0.484 51 G N 0.200 109.051 108.800 0.085 0.000 2.698 51 G HA2 0.544 4.507 3.960 0.005 0.000 0.293 51 G HA3 0.544 4.507 3.960 0.005 0.000 0.293 51 G C -2.507 172.405 174.900 0.020 0.000 1.437 51 G CA -0.792 44.306 45.100 -0.003 0.000 0.852 51 G HN 0.694 nan 8.290 nan 0.000 0.499 52 D N -0.817 119.590 120.400 0.011 0.000 2.552 52 D HA 0.768 5.411 4.640 0.005 0.000 0.239 52 D C 0.002 176.316 176.300 0.024 0.000 1.139 52 D CA -0.434 53.571 54.000 0.009 0.000 0.914 52 D CB 2.201 43.008 40.800 0.012 0.000 1.461 52 D HN 1.434 nan 8.370 nan 0.000 0.462 53 G N -0.839 107.969 108.800 0.013 0.000 2.328 53 G HA2 0.383 4.346 3.960 0.005 0.000 0.295 53 G HA3 0.383 4.346 3.960 0.005 0.000 0.295 53 G C -1.783 173.115 174.900 -0.005 0.000 1.413 53 G CA -0.671 44.455 45.100 0.043 0.000 0.817 53 G HN 0.443 nan 8.290 nan 0.000 0.546 54 V N 0.878 120.797 119.914 0.007 0.000 2.407 54 V HA 0.497 4.620 4.120 0.005 0.000 0.278 54 V C 0.435 176.456 176.094 -0.121 0.000 1.037 54 V CA -0.657 61.577 62.300 -0.112 0.000 0.900 54 V CB 1.193 32.864 31.823 -0.254 0.000 0.983 54 V HN 0.791 nan 8.190 nan 0.000 0.459 55 L N 4.607 125.753 121.223 -0.128 0.000 2.416 55 L HA 0.334 4.677 4.340 0.005 0.000 0.272 55 L C 0.232 177.039 176.870 -0.106 0.000 1.161 55 L CA 0.740 55.520 54.840 -0.101 0.000 0.845 55 L CB 0.528 42.522 42.059 -0.108 0.000 1.119 55 L HN 0.838 nan 8.230 nan 0.000 0.464 56 E N 5.562 125.722 120.200 -0.066 0.000 2.267 56 E HA 0.296 4.649 4.350 0.005 0.000 0.248 56 E C -0.949 175.602 176.600 -0.081 0.000 0.899 56 E CA -0.525 55.835 56.400 -0.066 0.000 0.764 56 E CB 0.682 30.359 29.700 -0.039 0.000 1.227 56 E HN 0.670 nan 8.360 nan 0.000 0.421 57 I N 5.500 126.010 120.570 -0.100 0.000 2.505 57 I HA -0.014 4.159 4.170 0.005 0.000 0.287 57 I C 0.537 176.553 176.117 -0.168 0.000 1.104 57 I CA -0.124 61.093 61.300 -0.138 0.000 1.387 57 I CB 0.195 38.141 38.000 -0.091 0.000 1.404 57 I HN 0.432 nan 8.210 nan 0.000 0.528 58 L N 5.738 126.767 121.223 -0.323 0.000 2.482 58 L HA 0.039 4.382 4.340 0.005 0.000 0.242 58 L C 1.409 178.162 176.870 -0.196 0.000 1.210 58 L CA 0.414 55.042 54.840 -0.353 0.000 0.819 58 L CB 0.277 41.845 42.059 -0.819 0.000 1.203 58 L HN 0.636 nan 8.230 nan 0.000 0.495 59 Q N 0.639 120.385 119.800 -0.089 0.000 2.030 59 Q HA -0.209 4.134 4.340 0.005 0.000 0.204 59 Q C 1.335 177.370 176.000 0.060 0.000 0.986 59 Q CA 2.403 58.211 55.803 0.008 0.000 0.843 59 Q CB 0.058 28.826 28.738 0.050 0.000 0.904 59 Q HN 0.676 nan 8.270 nan 0.000 0.420 60 D N -1.561 118.934 120.400 0.158 0.000 2.104 60 D HA -0.024 4.618 4.640 0.005 0.000 0.194 60 D C 1.215 177.639 176.300 0.205 0.000 0.994 60 D CA 2.052 56.201 54.000 0.249 0.000 0.830 60 D CB -0.136 40.943 40.800 0.464 0.000 0.959 60 D HN 0.526 nan 8.370 nan 0.000 0.452 61 G N -1.335 107.593 108.800 0.214 0.000 3.743 61 G HA2 -0.047 3.916 3.960 0.005 0.000 0.220 61 G HA3 -0.047 3.916 3.960 0.005 0.000 0.220 61 G C 0.277 175.262 174.900 0.141 0.000 0.914 61 G CA -0.106 45.079 45.100 0.140 0.000 0.851 61 G HN 0.334 nan 8.290 nan 0.000 0.573 62 F N 1.225 121.190 119.950 0.024 0.000 2.291 62 F HA 0.840 5.370 4.527 0.004 0.000 0.305 62 F C 0.676 176.423 175.800 -0.088 0.000 1.171 62 F CA -0.416 57.557 58.000 -0.044 0.000 1.090 62 F CB 0.882 39.941 39.000 0.099 0.000 1.436 62 F HN 0.306 nan 8.300 nan 0.000 0.509 63 G N -0.600 107.999 108.800 -0.335 0.000 2.682 63 G HA2 0.644 4.606 3.960 0.005 0.000 0.290 63 G HA3 0.644 4.606 3.960 0.005 0.000 0.290 63 G C -2.397 172.232 174.900 -0.451 0.000 1.425 63 G CA -0.937 43.947 45.100 -0.360 0.000 0.807 63 G HN 0.593 nan 8.290 nan 0.000 0.482 64 F N -0.905 118.980 119.950 -0.109 0.000 2.601 64 F HA 0.511 5.041 4.527 0.005 0.000 0.309 64 F C -0.109 175.657 175.800 -0.056 0.000 1.089 64 F CA -0.687 57.288 58.000 -0.041 0.000 0.940 64 F CB 2.456 41.436 39.000 -0.033 0.000 1.273 64 F HN 0.179 nan 8.300 nan 0.000 0.450 65 L N 4.831 126.160 121.223 0.176 0.000 2.282 65 L HA 0.437 4.780 4.340 0.005 0.000 0.287 65 L C -0.068 176.879 176.870 0.129 0.000 1.075 65 L CA -0.713 54.183 54.840 0.094 0.000 0.839 65 L CB 0.061 42.152 42.059 0.054 0.000 1.219 65 L HN 0.433 nan 8.230 nan 0.000 0.434 66 R N 1.630 122.198 120.500 0.113 0.000 2.582 66 R HA 0.297 4.640 4.340 0.005 0.000 0.271 66 R C 0.185 176.639 176.300 0.256 0.000 1.078 66 R CA -0.329 55.873 56.100 0.171 0.000 1.127 66 R CB 1.261 31.674 30.300 0.188 0.000 1.038 66 R HN 0.589 nan 8.270 nan 0.000 0.500 67 S N -0.290 115.540 115.700 0.216 0.000 2.508 67 S HA 0.418 4.891 4.470 0.005 0.000 0.284 67 S C 0.979 175.583 174.600 0.007 0.000 1.192 67 S CA -0.366 57.918 58.200 0.141 0.000 1.070 67 S CB 1.951 65.192 63.200 0.069 0.000 1.004 67 S HN 0.624 nan 8.310 nan 0.000 0.493 68 A N 2.047 124.832 122.820 -0.057 0.000 1.930 68 A HA -0.082 4.241 4.320 0.005 0.000 0.217 68 A C 1.721 179.118 177.584 -0.312 0.000 1.175 68 A CA 1.367 53.166 52.037 -0.398 0.000 0.627 68 A CB -0.784 18.146 19.000 -0.115 0.000 0.815 68 A HN 0.969 nan 8.150 nan 0.000 0.443 69 D N -0.555 119.761 120.400 -0.140 0.000 2.358 69 D HA 0.030 4.673 4.640 0.005 0.000 0.241 69 D C 0.554 176.796 176.300 -0.096 0.000 1.094 69 D CA 0.932 54.874 54.000 -0.097 0.000 0.907 69 D CB -0.098 40.676 40.800 -0.042 0.000 0.893 69 D HN 0.273 nan 8.370 nan 0.000 0.528 70 S N -0.828 114.789 115.700 -0.138 0.000 2.780 70 S HA 0.105 4.577 4.470 0.005 0.000 0.248 70 S C 0.268 174.780 174.600 -0.146 0.000 1.036 70 S CA -0.408 57.730 58.200 -0.104 0.000 1.061 70 S CB 0.608 63.777 63.200 -0.052 0.000 1.037 70 S HN 0.164 nan 8.310 nan 0.000 0.584 71 S N 1.479 117.018 115.700 -0.269 0.000 3.641 71 S HA -0.221 4.251 4.470 0.005 0.000 0.346 71 S C -0.344 174.126 174.600 -0.216 0.000 1.074 71 S CA 0.642 58.653 58.200 -0.314 0.000 1.026 71 S CB -1.672 61.447 63.200 -0.134 0.000 0.908 71 S HN 0.647 nan 8.310 nan 0.000 0.479 72 Y N -3.794 116.503 120.300 -0.005 0.000 3.589 72 Y HA -0.245 4.307 4.550 0.004 0.000 0.218 72 Y C 0.518 176.401 175.900 -0.030 0.000 1.234 72 Y CA 0.646 58.739 58.100 -0.011 0.000 1.576 72 Y CB -2.056 36.402 38.460 -0.004 0.000 1.487 72 Y HN 0.646 nan 8.280 nan 0.000 0.616 73 L N 0.928 122.175 121.223 0.041 0.000 2.380 73 L HA 0.655 4.997 4.340 0.005 0.000 0.273 73 L C 0.878 177.741 176.870 -0.012 0.000 1.138 73 L CA -0.189 54.650 54.840 -0.002 0.000 0.832 73 L CB 0.867 42.905 42.059 -0.034 0.000 1.124 73 L HN 0.330 nan 8.230 nan 0.000 0.454 74 A N 4.497 127.288 122.820 -0.048 0.000 2.496 74 A HA 0.456 4.779 4.320 0.005 0.000 0.278 74 A C 0.453 177.989 177.584 -0.079 0.000 1.137 74 A CA 0.435 52.408 52.037 -0.107 0.000 0.805 74 A CB -0.851 18.057 19.000 -0.153 0.000 1.077 74 A HN 0.890 nan 8.150 nan 0.000 0.513 75 G N 2.100 110.865 108.800 -0.059 0.000 2.509 75 G HA2 0.608 4.571 3.960 0.005 0.000 0.328 75 G HA3 0.608 4.571 3.960 0.005 0.000 0.328 75 G C -1.514 173.430 174.900 0.073 0.000 1.194 75 G CA -1.254 43.855 45.100 0.014 0.000 0.967 75 G HN 0.422 nan 8.290 nan 0.000 0.488 76 P HA 0.068 nan 4.420 nan 0.000 0.242 76 P C -0.194 177.428 177.300 0.538 0.000 1.197 76 P CA 0.742 64.041 63.100 0.331 0.000 0.765 76 P CB 0.316 32.086 31.700 0.116 0.000 0.936 77 D N -1.767 118.903 120.400 0.451 0.000 2.804 77 D HA 0.122 4.765 4.640 0.005 0.000 0.308 77 D C -0.305 176.229 176.300 0.390 0.000 1.371 77 D CA -0.615 53.750 54.000 0.608 0.000 0.823 77 D CB -0.543 40.654 40.800 0.662 0.000 1.126 77 D HN -0.139 nan 8.370 nan 0.000 0.467 78 D N 0.559 121.115 120.400 0.260 0.000 2.357 78 D HA 0.213 4.856 4.640 0.005 0.000 0.242 78 D C 0.417 176.952 176.300 0.391 0.000 1.153 78 D CA 0.000 54.134 54.000 0.223 0.000 0.918 78 D CB 1.562 42.386 40.800 0.040 0.000 1.181 78 D HN 0.210 nan 8.370 nan 0.000 0.435 79 I N 1.949 122.727 120.570 0.347 0.000 2.312 79 I HA 0.060 4.233 4.170 0.005 0.000 0.290 79 I C -0.128 176.123 176.117 0.225 0.000 1.008 79 I CA -0.868 60.613 61.300 0.302 0.000 1.226 79 I CB 0.692 38.788 38.000 0.160 0.000 1.371 79 I HN 0.240 nan 8.210 nan 0.000 0.468 80 Y N 7.596 127.927 120.300 0.052 0.000 2.465 80 Y HA 0.339 4.892 4.550 0.004 0.000 0.331 80 Y C -0.479 175.323 175.900 -0.163 0.000 1.102 80 Y CA -0.176 57.751 58.100 -0.288 0.000 1.358 80 Y CB 0.682 39.041 38.460 -0.169 0.000 1.213 80 Y HN 0.269 nan 8.280 nan 0.000 0.525 81 V N 6.821 126.205 119.914 -0.884 0.000 2.384 81 V HA 0.219 4.342 4.120 0.005 0.000 0.287 81 V C 0.059 175.582 176.094 -0.952 0.000 1.020 81 V CA -0.896 61.003 62.300 -0.668 0.000 0.850 81 V CB 1.292 32.909 31.823 -0.344 0.000 0.987 81 V HN 0.877 nan 8.190 nan 0.000 0.436 82 S N 6.003 121.327 115.700 -0.627 0.000 2.562 82 S HA 0.213 4.686 4.470 0.005 0.000 0.281 82 S C -1.319 173.200 174.600 -0.134 0.000 1.333 82 S CA -0.830 57.175 58.200 -0.325 0.000 1.052 82 S CB 1.137 64.318 63.200 -0.033 0.000 0.884 82 S HN 0.617 nan 8.310 nan 0.000 0.506 83 P HA -0.045 nan 4.420 nan 0.000 0.219 83 P C 1.407 178.718 177.300 0.019 0.000 1.146 83 P CA 0.730 63.847 63.100 0.030 0.000 0.808 83 P CB 0.074 31.829 31.700 0.092 0.000 0.779 84 S N -1.072 114.641 115.700 0.021 0.000 2.395 84 S HA -0.130 4.342 4.470 0.005 0.000 0.225 84 S C 1.953 176.557 174.600 0.008 0.000 1.027 84 S CA 0.914 59.121 58.200 0.012 0.000 0.965 84 S CB -0.591 62.622 63.200 0.021 0.000 0.812 84 S HN 0.133 nan 8.310 nan 0.000 0.482 85 Q N 0.248 120.069 119.800 0.035 0.000 2.079 85 Q HA -0.016 4.327 4.340 0.005 0.000 0.200 85 Q C 2.103 178.215 176.000 0.188 0.000 0.974 85 Q CA 1.568 57.448 55.803 0.128 0.000 0.840 85 Q CB -0.262 28.548 28.738 0.120 0.000 0.898 85 Q HN 0.586 nan 8.270 nan 0.000 0.430 86 I N 0.448 121.068 120.570 0.083 0.000 2.208 86 I HA -0.309 3.864 4.170 0.005 0.000 0.245 86 I C 2.286 178.436 176.117 0.055 0.000 1.097 86 I CA 1.236 62.583 61.300 0.078 0.000 1.363 86 I CB -0.240 37.766 38.000 0.010 0.000 1.051 86 I HN 0.135 nan 8.210 nan 0.000 0.413 87 R N 0.464 120.966 120.500 0.004 0.000 2.096 87 R HA -0.136 4.207 4.340 0.005 0.000 0.235 87 R C 2.332 178.570 176.300 -0.104 0.000 1.127 87 R CA 1.207 57.286 56.100 -0.035 0.000 0.968 87 R CB -0.299 29.978 30.300 -0.037 0.000 0.861 87 R HN 0.325 nan 8.270 nan 0.000 0.440 88 R N -0.782 119.591 120.500 -0.212 0.000 2.236 88 R HA -0.002 4.340 4.340 0.005 0.000 0.208 88 R C 0.553 176.413 176.300 -0.734 0.000 1.036 88 R CA 0.880 56.665 56.100 -0.524 0.000 1.001 88 R CB 0.289 30.132 30.300 -0.761 0.000 0.896 88 R HN 0.179 nan 8.270 nan 0.000 0.464 89 F N -0.983 118.958 119.950 -0.015 0.000 2.781 89 F HA 0.267 4.797 4.527 0.005 0.000 0.322 89 F C 0.045 175.839 175.800 -0.010 0.000 1.108 89 F CA -0.763 57.230 58.000 -0.012 0.000 1.179 89 F CB -0.019 38.970 39.000 -0.018 0.000 1.072 89 F HN -0.115 nan 8.300 nan 0.000 0.545 90 N N 2.158 120.917 118.700 0.098 0.000 2.705 90 N HA -0.190 4.552 4.740 0.005 0.000 0.255 90 N C -0.413 175.142 175.510 0.075 0.000 1.008 90 N CA -0.057 53.032 53.050 0.066 0.000 0.742 90 N CB -0.743 37.774 38.487 0.050 0.000 0.906 90 N HN 0.271 nan 8.380 nan 0.000 0.541 91 L N 0.196 121.468 121.223 0.081 0.000 2.453 91 L HA 0.381 4.724 4.340 0.005 0.000 0.261 91 L C 0.925 177.801 176.870 0.010 0.000 1.179 91 L CA 0.215 55.080 54.840 0.041 0.000 0.813 91 L CB 0.898 42.974 42.059 0.030 0.000 1.110 91 L HN 0.204 nan 8.230 nan 0.000 0.466 92 R N -0.583 119.909 120.500 -0.015 0.000 2.774 92 R HA 0.364 4.707 4.340 0.005 0.000 0.272 92 R C -1.170 175.104 176.300 -0.045 0.000 1.000 92 R CA -0.720 55.373 56.100 -0.013 0.000 0.906 92 R CB 2.174 32.482 30.300 0.014 0.000 1.227 92 R HN 0.544 nan 8.270 nan 0.000 0.468 93 T N 0.960 115.493 114.554 -0.035 0.000 2.853 93 T HA 0.306 4.659 4.350 0.005 0.000 0.298 93 T C 0.998 175.648 174.700 -0.083 0.000 0.978 93 T CA 1.299 63.362 62.100 -0.061 0.000 1.152 93 T CB 0.963 69.808 68.868 -0.038 0.000 0.914 93 T HN 0.847 nan 8.240 nan 0.000 0.539 94 G N 3.365 112.084 108.800 -0.136 0.000 2.259 94 G HA2 -0.184 3.779 3.960 0.005 0.000 0.217 94 G HA3 -0.184 3.779 3.960 0.005 0.000 0.217 94 G C -0.154 174.635 174.900 -0.186 0.000 1.001 94 G CA -0.575 44.425 45.100 -0.168 0.000 0.627 94 G HN 0.659 nan 8.290 nan 0.000 0.501 95 D N 2.049 122.348 120.400 -0.169 0.000 2.450 95 D HA 0.413 5.056 4.640 0.005 0.000 0.247 95 D C 0.384 176.553 176.300 -0.219 0.000 1.162 95 D CA 0.831 54.712 54.000 -0.198 0.000 0.879 95 D CB 0.997 41.706 40.800 -0.152 0.000 1.163 95 D HN 0.128 nan 8.370 nan 0.000 0.472 96 T N 3.717 118.094 114.554 -0.294 0.000 2.727 96 T HA 0.412 4.765 4.350 0.005 0.000 0.298 96 T C 0.647 175.166 174.700 -0.302 0.000 0.942 96 T CA -0.373 61.542 62.100 -0.308 0.000 0.997 96 T CB 0.145 68.741 68.868 -0.454 0.000 0.917 96 T HN 0.150 nan 8.240 nan 0.000 0.487 97 I N 2.801 123.251 120.570 -0.200 0.000 2.562 97 I HA 0.620 4.793 4.170 0.005 0.000 0.301 97 I C 0.331 176.375 176.117 -0.121 0.000 1.003 97 I CA -0.713 60.481 61.300 -0.176 0.000 1.127 97 I CB 2.021 39.919 38.000 -0.170 0.000 1.304 97 I HN 0.624 nan 8.210 nan 0.000 0.446 98 S N 2.573 118.209 115.700 -0.106 0.000 2.579 98 S HA 1.009 5.481 4.470 0.005 0.000 0.272 98 S C -0.520 174.064 174.600 -0.026 0.000 1.141 98 S CA -0.378 57.793 58.200 -0.048 0.000 0.843 98 S CB 2.317 65.497 63.200 -0.034 0.000 1.122 98 S HN 1.289 nan 8.310 nan 0.000 0.468 99 G N 0.770 109.602 108.800 0.054 0.000 2.356 99 G HA2 0.240 4.203 3.960 0.005 0.000 0.288 99 G HA3 0.240 4.203 3.960 0.005 0.000 0.288 99 G C -1.881 173.153 174.900 0.224 0.000 1.302 99 G CA -1.140 44.045 45.100 0.142 0.000 0.887 99 G HN 0.749 nan 8.290 nan 0.000 0.521 100 K N 0.392 120.895 120.400 0.171 0.000 2.451 100 K HA 0.378 4.701 4.320 0.005 0.000 0.280 100 K C 0.367 176.924 176.600 -0.071 0.000 1.020 100 K CA 0.572 56.809 56.287 -0.083 0.000 1.008 100 K CB 0.333 32.761 32.500 -0.121 0.000 0.917 100 K HN 0.573 nan 8.250 nan 0.000 0.478 101 I N -0.407 120.086 120.570 -0.128 0.000 3.108 101 I HA 0.655 4.828 4.170 0.005 0.000 0.312 101 I C -0.943 175.160 176.117 -0.024 0.000 1.095 101 I CA -1.486 59.790 61.300 -0.039 0.000 1.000 101 I CB 2.185 40.172 38.000 -0.022 0.000 1.229 101 I HN 0.438 nan 8.210 nan 0.000 0.454 102 R N 1.309 121.865 120.500 0.093 0.000 2.795 102 R HA 0.787 5.130 4.340 0.005 0.000 0.275 102 R C -3.190 173.258 176.300 0.246 0.000 0.981 102 R CA -1.925 54.246 56.100 0.120 0.000 0.917 102 R CB 0.460 30.795 30.300 0.058 0.000 1.202 102 R HN 0.308 nan 8.270 nan 0.000 0.469 103 P HA 0.164 nan 4.420 nan 0.000 0.272 103 P C -2.362 174.845 177.300 -0.156 0.000 1.223 103 P CA -1.154 61.928 63.100 -0.031 0.000 0.784 103 P CB -0.018 31.685 31.700 0.006 0.000 0.923 104 P HA 0.053 nan 4.420 nan 0.000 0.267 104 P C -0.212 177.014 177.300 -0.124 0.000 1.205 104 P CA 0.360 63.337 63.100 -0.204 0.000 0.765 104 P CB 0.643 32.189 31.700 -0.256 0.000 0.828 105 K N 1.811 122.163 120.400 -0.080 0.000 2.462 105 K HA 0.154 4.477 4.320 0.005 0.000 0.257 105 K C 0.279 176.841 176.600 -0.063 0.000 1.062 105 K CA -0.419 55.834 56.287 -0.057 0.000 0.923 105 K CB 0.117 32.592 32.500 -0.041 0.000 1.210 105 K HN 0.346 nan 8.250 nan 0.000 0.502 106 E N -0.125 120.046 120.200 -0.049 0.000 2.257 106 E HA 0.200 4.553 4.350 0.005 0.000 0.278 106 E C 0.495 177.061 176.600 -0.057 0.000 1.049 106 E CA 0.974 57.344 56.400 -0.049 0.000 0.876 106 E CB 0.710 30.389 29.700 -0.036 0.000 1.035 106 E HN 0.737 nan 8.360 nan 0.000 0.419 107 G N 3.125 111.885 108.800 -0.067 0.000 2.195 107 G HA2 -0.245 3.718 3.960 0.005 0.000 0.224 107 G HA3 -0.245 3.718 3.960 0.005 0.000 0.224 107 G C 0.096 174.938 174.900 -0.096 0.000 0.990 107 G CA -0.184 44.872 45.100 -0.073 0.000 0.639 107 G HN 0.466 nan 8.290 nan 0.000 0.514 108 E N -0.717 119.419 120.200 -0.108 0.000 2.222 108 E HA 0.730 5.083 4.350 0.005 0.000 0.267 108 E C 0.761 177.252 176.600 -0.181 0.000 0.963 108 E CA -0.967 55.352 56.400 -0.136 0.000 0.837 108 E CB 1.431 31.059 29.700 -0.119 0.000 1.183 108 E HN 0.170 nan 8.360 nan 0.000 0.403 109 R N 0.493 120.828 120.500 -0.275 0.000 2.513 109 R HA 0.157 4.500 4.340 0.005 0.000 0.245 109 R C -0.405 175.615 176.300 -0.466 0.000 0.908 109 R CA 0.072 55.908 56.100 -0.439 0.000 1.023 109 R CB 0.704 30.603 30.300 -0.669 0.000 1.338 109 R HN 0.437 nan 8.270 nan 0.000 0.575 110 Y N -0.789 119.535 120.300 0.040 0.000 2.562 110 Y HA 0.385 4.937 4.550 0.004 0.000 0.343 110 Y C 0.082 175.966 175.900 -0.027 0.000 1.025 110 Y CA -1.589 56.578 58.100 0.111 0.000 1.082 110 Y CB 0.625 39.290 38.460 0.342 0.000 1.264 110 Y HN -0.246 nan 8.280 nan 0.000 0.478 111 F N 1.221 121.327 119.950 0.260 0.000 2.506 111 F HA 0.458 4.988 4.527 0.005 0.000 0.351 111 F C 0.544 176.457 175.800 0.188 0.000 1.136 111 F CA -0.081 57.988 58.000 0.115 0.000 1.298 111 F CB 0.423 39.429 39.000 0.010 0.000 1.145 111 F HN 0.486 nan 8.300 nan 0.000 0.593 112 A N 2.957 125.972 122.820 0.324 0.000 2.355 112 A HA 0.597 4.919 4.320 0.005 0.000 0.317 112 A C -1.217 176.467 177.584 0.166 0.000 1.094 112 A CA -0.879 51.323 52.037 0.274 0.000 0.764 112 A CB 1.061 20.230 19.000 0.281 0.000 1.230 112 A HN 0.684 nan 8.150 nan 0.000 0.448 113 L N 2.879 124.160 121.223 0.097 0.000 2.742 113 L HA 0.048 4.390 4.340 0.005 0.000 0.275 113 L C 0.971 177.864 176.870 0.039 0.000 1.141 113 L CA 0.241 55.100 54.840 0.031 0.000 0.987 113 L CB -0.058 41.980 42.059 -0.034 0.000 1.319 113 L HN 0.811 nan 8.230 nan 0.000 0.478 114 L N 4.162 125.405 121.223 0.034 0.000 2.131 114 L HA 0.146 4.488 4.340 0.005 0.000 0.206 114 L C 0.681 177.572 176.870 0.035 0.000 1.087 114 L CA 1.177 56.037 54.840 0.034 0.000 0.767 114 L CB -0.169 41.895 42.059 0.010 0.000 0.917 114 L HN 0.696 nan 8.230 nan 0.000 0.441 115 K N -0.813 119.597 120.400 0.017 0.000 2.565 115 K HA 0.362 4.685 4.320 0.005 0.000 0.251 115 K C -1.558 175.021 176.600 -0.035 0.000 0.956 115 K CA -0.658 55.644 56.287 0.024 0.000 0.809 115 K CB 1.887 34.412 32.500 0.042 0.000 1.267 115 K HN -0.225 nan 8.250 nan 0.000 0.438 116 V N 4.397 124.228 119.914 -0.137 0.000 2.508 116 V HA 0.052 4.175 4.120 0.005 0.000 0.281 116 V C 0.472 176.466 176.094 -0.168 0.000 1.041 116 V CA 0.070 62.186 62.300 -0.307 0.000 1.016 116 V CB 1.070 32.353 31.823 -0.900 0.000 0.984 116 V HN 0.789 nan 8.190 nan 0.000 0.478 117 N N 2.783 121.416 118.700 -0.111 0.000 2.397 117 N HA 0.173 4.916 4.740 0.005 0.000 0.190 117 N C 0.091 175.565 175.510 -0.061 0.000 1.099 117 N CA 0.188 53.209 53.050 -0.047 0.000 0.876 117 N CB 0.702 39.192 38.487 0.005 0.000 1.143 117 N HN 0.810 nan 8.380 nan 0.000 0.468 118 E N -0.478 119.663 120.200 -0.099 0.000 2.354 118 E HA 0.392 4.745 4.350 0.005 0.000 0.283 118 E C -1.835 174.680 176.600 -0.141 0.000 0.938 118 E CA -0.457 55.893 56.400 -0.084 0.000 0.777 118 E CB 2.247 31.922 29.700 -0.043 0.000 1.222 118 E HN -0.279 nan 8.360 nan 0.000 0.423 119 V N 5.003 124.851 119.914 -0.109 0.000 2.376 119 V HA 0.327 4.450 4.120 0.005 0.000 0.287 119 V C -0.273 175.750 176.094 -0.119 0.000 1.015 119 V CA -0.926 61.294 62.300 -0.133 0.000 0.834 119 V CB 1.332 33.112 31.823 -0.071 0.000 1.001 119 V HN 0.884 nan 8.190 nan 0.000 0.428 120 N N 4.971 123.458 118.700 -0.355 0.000 2.740 120 N HA -0.253 4.490 4.740 0.005 0.000 0.248 120 N C 0.170 175.509 175.510 -0.285 0.000 1.062 120 N CA 1.045 53.776 53.050 -0.532 0.000 0.704 120 N CB -1.069 37.063 38.487 -0.592 0.000 0.968 120 N HN 0.910 nan 8.380 nan 0.000 0.547 121 F N -2.935 117.032 119.950 0.029 0.000 3.006 121 F HA -0.253 4.276 4.527 0.005 0.000 0.289 121 F C 0.609 176.445 175.800 0.060 0.000 0.772 121 F CA 0.923 58.944 58.000 0.035 0.000 1.162 121 F CB -1.519 37.498 39.000 0.028 0.000 1.382 121 F HN 0.237 nan 8.300 nan 0.000 0.406 122 D N 0.500 121.001 120.400 0.169 0.000 2.419 122 D HA 0.347 4.990 4.640 0.005 0.000 0.234 122 D C -0.090 176.243 176.300 0.056 0.000 1.014 122 D CA -0.704 53.364 54.000 0.114 0.000 0.919 122 D CB 1.488 42.347 40.800 0.098 0.000 1.366 122 D HN 0.030 nan 8.370 nan 0.000 0.490 123 K N 2.220 122.639 120.400 0.032 0.000 2.451 123 K HA 0.080 4.403 4.320 0.005 0.000 0.280 123 K C -1.596 175.024 176.600 0.033 0.000 1.020 123 K CA -1.002 55.300 56.287 0.025 0.000 1.008 123 K CB 0.710 33.223 32.500 0.022 0.000 0.917 123 K HN 0.149 nan 8.250 nan 0.000 0.478 124 P HA -0.208 nan 4.420 nan 0.000 0.218 124 P C -0.043 177.341 177.300 0.140 0.000 1.146 124 P CA 1.263 64.398 63.100 0.060 0.000 0.820 124 P CB 0.227 31.958 31.700 0.051 0.000 0.778 125 E N -0.456 119.806 120.200 0.104 0.000 2.322 125 E HA 0.094 4.447 4.350 0.005 0.000 0.195 125 E C 0.223 176.851 176.600 0.047 0.000 1.198 125 E CA 0.298 56.748 56.400 0.083 0.000 1.132 125 E CB -0.689 29.046 29.700 0.059 0.000 1.213 125 E HN 0.390 nan 8.360 nan 0.000 0.450 130 K N 1.480 121.906 120.400 0.043 0.000 2.402 130 K HA 0.229 4.552 4.320 0.005 0.000 0.285 130 K C 0.653 177.281 176.600 0.047 0.000 1.054 130 K CA -0.360 55.955 56.287 0.046 0.000 1.001 130 K CB 0.799 33.320 32.500 0.035 0.000 0.946 130 K HN 0.571 nan 8.250 nan 0.000 0.473 131 I N 0.386 121.002 120.570 0.077 0.000 2.948 131 I HA -0.187 3.985 4.170 0.005 0.000 0.303 131 I C 1.540 177.642 176.117 -0.025 0.000 1.224 131 I CA -0.254 61.088 61.300 0.069 0.000 1.442 131 I CB 0.217 38.390 38.000 0.288 0.000 1.328 131 I HN 0.693 nan 8.210 nan 0.000 0.578 132 L N 4.424 125.521 121.223 -0.211 0.000 2.270 132 L HA -0.232 4.111 4.340 0.005 0.000 0.217 132 L C 1.921 178.653 176.870 -0.229 0.000 1.107 132 L CA 1.700 56.380 54.840 -0.265 0.000 0.772 132 L CB -0.320 41.507 42.059 -0.387 0.000 0.902 132 L HN 0.665 nan 8.230 nan 0.000 0.439 133 F N 0.729 120.667 119.950 -0.020 0.000 2.449 133 F HA -0.170 4.360 4.527 0.004 0.000 0.299 133 F C 1.852 177.646 175.800 -0.010 0.000 1.092 133 F CA 1.284 59.275 58.000 -0.016 0.000 1.446 133 F CB -0.330 38.663 39.000 -0.012 0.000 1.084 133 F HN 0.420 nan 8.300 nan 0.000 0.567 134 E N -1.352 118.924 120.200 0.127 0.000 3.254 134 E HA 0.153 4.505 4.350 0.005 0.000 0.184 134 E C -0.815 175.806 176.600 0.036 0.000 0.967 134 E CA -0.389 56.058 56.400 0.078 0.000 1.311 134 E CB -0.646 29.103 29.700 0.082 0.000 1.071 134 E HN 0.126 nan 8.360 nan 0.000 0.456 135 N N 1.334 120.040 118.700 0.012 0.000 2.499 135 N HA 0.298 5.041 4.740 0.005 0.000 0.281 135 N C -0.443 175.066 175.510 -0.002 0.000 1.098 135 N CA -0.307 52.742 53.050 -0.002 0.000 0.979 135 N CB 1.159 39.633 38.487 -0.022 0.000 1.121 135 N HN 0.181 nan 8.380 nan 0.000 0.466 136 L N 0.873 122.096 121.223 -0.001 0.000 2.439 136 L HA 0.243 4.586 4.340 0.005 0.000 0.269 136 L C 0.642 177.508 176.870 -0.007 0.000 1.179 136 L CA -0.030 54.809 54.840 -0.001 0.000 0.828 136 L CB 0.367 42.425 42.059 -0.001 0.000 1.106 136 L HN 0.638 nan 8.230 nan 0.000 0.467 137 T N 0.276 114.826 114.554 -0.007 0.000 2.977 137 T HA 0.522 4.875 4.350 0.005 0.000 0.346 137 T C -2.246 172.447 174.700 -0.011 0.000 1.140 137 T CA -1.757 60.338 62.100 -0.008 0.000 1.040 137 T CB 0.800 69.662 68.868 -0.009 0.000 1.046 137 T HN 0.214 nan 8.240 nan 0.000 0.494 138 P HA 0.280 nan 4.420 nan 0.000 0.271 138 P C 1.174 178.453 177.300 -0.035 0.000 1.233 138 P CA -0.745 62.342 63.100 -0.022 0.000 0.789 138 P CB 0.726 32.416 31.700 -0.016 0.000 0.951 139 L N 0.537 121.711 121.223 -0.082 0.000 2.189 139 L HA -0.265 4.078 4.340 0.005 0.000 0.214 139 L C 1.147 177.823 176.870 -0.325 0.000 1.097 139 L CA 2.083 56.811 54.840 -0.186 0.000 0.764 139 L CB -0.945 40.984 42.059 -0.216 0.000 0.900 139 L HN 0.795 nan 8.230 nan 0.000 0.436 140 H N -4.407 114.642 119.070 -0.035 0.000 3.819 140 H HA -0.186 4.373 4.556 0.005 0.000 0.150 140 H C 1.013 176.317 175.328 -0.040 0.000 0.791 140 H CA 0.420 56.443 56.048 -0.042 0.000 1.246 140 H CB -2.012 27.719 29.762 -0.053 0.000 0.824 140 H HN 0.126 nan 8.280 nan 0.000 0.490 141 A N 1.387 124.192 122.820 -0.024 0.000 2.119 141 A HA -0.007 4.316 4.320 0.005 0.000 0.216 141 A C 2.265 179.870 177.584 0.034 0.000 1.152 141 A CA 1.124 53.186 52.037 0.042 0.000 0.708 141 A CB -0.959 17.983 19.000 -0.096 0.000 0.805 141 A HN 0.892 nan 8.150 nan 0.000 0.460 142 N N -0.610 118.099 118.700 0.015 0.000 2.069 142 N HA -0.139 4.604 4.740 0.005 0.000 0.196 142 N C 0.789 176.301 175.510 0.004 0.000 1.024 142 N CA 1.686 54.737 53.050 0.002 0.000 0.869 142 N CB -0.285 38.200 38.487 -0.002 0.000 1.035 142 N HN 0.230 nan 8.380 nan 0.000 0.434 143 S N -0.657 115.049 115.700 0.010 0.000 2.498 143 S HA 0.328 4.801 4.470 0.005 0.000 0.317 143 S C -0.736 173.855 174.600 -0.014 0.000 1.090 143 S CA -1.011 57.185 58.200 -0.006 0.000 1.089 143 S CB 0.958 64.147 63.200 -0.018 0.000 0.997 143 S HN 0.374 nan 8.310 nan 0.000 0.470 144 R N 3.571 124.066 120.500 -0.009 0.000 2.543 144 R HA 0.583 4.926 4.340 0.005 0.000 0.268 144 R C -1.091 175.181 176.300 -0.046 0.000 1.067 144 R CA -0.514 55.580 56.100 -0.010 0.000 1.142 144 R CB 0.512 30.821 30.300 0.015 0.000 1.110 144 R HN 0.664 nan 8.270 nan 0.000 0.549 145 L N 3.544 124.741 121.223 -0.044 0.000 2.442 145 L HA 0.467 4.810 4.340 0.005 0.000 0.261 145 L C -0.011 176.940 176.870 0.135 0.000 1.000 145 L CA -0.486 54.325 54.840 -0.050 0.000 0.882 145 L CB 1.579 43.489 42.059 -0.247 0.000 1.207 145 L HN 0.559 nan 8.230 nan 0.000 0.443 146 R N 2.567 123.208 120.500 0.236 0.000 2.615 146 R HA 0.637 4.979 4.340 0.005 0.000 0.270 146 R C -0.270 176.133 176.300 0.171 0.000 1.081 146 R CA 0.031 56.227 56.100 0.161 0.000 1.154 146 R CB 1.046 31.414 30.300 0.113 0.000 1.063 146 R HN 0.501 nan 8.270 nan 0.000 0.519 153 S N -0.616 115.070 115.700 -0.023 0.000 4.226 153 S HA 0.610 5.083 4.470 0.005 0.000 0.268 153 S C 1.465 176.052 174.600 -0.021 0.000 1.036 153 S CA 1.015 59.200 58.200 -0.025 0.000 1.278 153 S CB 0.553 63.728 63.200 -0.042 0.000 1.727 153 S HN 1.522 nan 8.310 nan 0.000 0.608 154 T N -0.976 113.561 114.554 -0.029 0.000 3.040 154 T HA 0.301 4.654 4.350 0.005 0.000 0.252 154 T C 1.313 175.984 174.700 -0.049 0.000 1.064 154 T CA 0.588 62.675 62.100 -0.021 0.000 1.110 154 T CB -0.329 68.532 68.868 -0.011 0.000 0.921 154 T HN 0.367 nan 8.240 nan 0.000 0.480 155 E N 1.646 121.800 120.200 -0.075 0.000 2.150 155 E HA -0.082 4.271 4.350 0.005 0.000 0.193 155 E C 1.434 177.986 176.600 -0.079 0.000 0.985 155 E CA 0.737 57.078 56.400 -0.100 0.000 0.814 155 E CB -0.341 29.285 29.700 -0.123 0.000 0.752 155 E HN 0.490 nan 8.360 nan 0.000 0.466 156 D N 0.522 120.884 120.400 -0.063 0.000 2.348 156 D HA -0.020 4.623 4.640 0.005 0.000 0.248 156 D C 1.666 177.962 176.300 -0.007 0.000 1.142 156 D CA -0.008 53.973 54.000 -0.033 0.000 0.904 156 D CB 0.037 40.824 40.800 -0.023 0.000 0.901 156 D HN 0.180 nan 8.370 nan 0.000 0.523 157 L N -0.485 120.731 121.223 -0.010 0.000 2.007 157 L HA -0.136 4.207 4.340 0.005 0.000 0.205 157 L C 2.496 179.384 176.870 0.029 0.000 1.073 157 L CA 0.993 55.843 54.840 0.017 0.000 0.744 157 L CB -0.487 41.590 42.059 0.030 0.000 0.898 157 L HN -0.011 nan 8.230 nan 0.000 0.435 158 T N -0.184 114.376 114.554 0.011 0.000 2.708 158 T HA -0.195 4.158 4.350 0.005 0.000 0.266 158 T C 1.874 176.598 174.700 0.040 0.000 1.037 158 T CA 1.410 63.526 62.100 0.027 0.000 1.146 158 T CB -0.268 68.598 68.868 -0.004 0.000 0.865 158 T HN 0.440 nan 8.240 nan 0.000 0.435 159 A N 1.252 124.087 122.820 0.026 0.000 2.024 159 A HA -0.138 4.185 4.320 0.005 0.000 0.220 159 A C 2.259 179.876 177.584 0.055 0.000 1.164 159 A CA 1.785 53.846 52.037 0.039 0.000 0.643 159 A CB -0.540 18.479 19.000 0.030 0.000 0.806 159 A HN 0.423 nan 8.150 nan 0.000 0.451 160 R N -0.515 120.017 120.500 0.053 0.000 2.057 160 R HA -0.059 4.284 4.340 0.005 0.000 0.229 160 R C 1.899 178.250 176.300 0.085 0.000 1.136 160 R CA 1.657 57.794 56.100 0.062 0.000 0.952 160 R CB -0.338 29.991 30.300 0.048 0.000 0.848 160 R HN 0.303 nan 8.270 nan 0.000 0.430 161 V N 1.548 121.518 119.914 0.093 0.000 2.594 161 V HA -0.217 3.906 4.120 0.005 0.000 0.253 161 V C 2.229 178.420 176.094 0.161 0.000 1.069 161 V CA 1.269 63.654 62.300 0.142 0.000 1.082 161 V CB -0.452 31.455 31.823 0.140 0.000 0.680 161 V HN 0.309 nan 8.190 nan 0.000 0.469 162 L N -0.078 121.212 121.223 0.111 0.000 2.027 162 L HA -0.136 4.207 4.340 0.005 0.000 0.206 162 L C 2.181 179.103 176.870 0.087 0.000 1.074 162 L CA 1.960 56.855 54.840 0.092 0.000 0.745 162 L CB -0.548 41.553 42.059 0.069 0.000 0.898 162 L HN 0.256 nan 8.230 nan 0.000 0.433 163 D N -0.888 119.564 120.400 0.087 0.000 2.269 163 D HA -0.098 4.545 4.640 0.005 0.000 0.208 163 D C 2.218 178.573 176.300 0.091 0.000 0.963 163 D CA 1.015 55.063 54.000 0.079 0.000 0.864 163 D CB 0.232 41.077 40.800 0.075 0.000 0.936 163 D HN 0.369 nan 8.370 nan 0.000 0.505 164 L N 0.195 121.498 121.223 0.133 0.000 2.127 164 L HA 0.020 4.363 4.340 0.005 0.000 0.203 164 L C 2.512 179.496 176.870 0.190 0.000 1.080 164 L CA 0.662 55.615 54.840 0.189 0.000 0.768 164 L CB -0.151 42.059 42.059 0.252 0.000 0.924 164 L HN -0.087 nan 8.230 nan 0.000 0.444 165 A N -0.376 122.531 122.820 0.144 0.000 1.855 165 A HA -0.042 4.281 4.320 0.005 0.000 0.213 165 A C 1.315 178.846 177.584 -0.088 0.000 1.195 165 A CA 1.331 53.287 52.037 -0.135 0.000 0.610 165 A CB -0.227 18.704 19.000 -0.114 0.000 0.837 165 A HN 0.404 nan 8.150 nan 0.000 0.444 166 S N -0.520 115.180 115.700 0.001 0.000 2.279 166 S HA 0.518 4.991 4.470 0.005 0.000 0.176 166 S C -3.194 171.428 174.600 0.037 0.000 1.554 166 S CA -1.523 56.688 58.200 0.019 0.000 1.242 166 S CB 0.850 64.069 63.200 0.031 0.000 1.163 166 S HN 0.043 nan 8.310 nan 0.000 0.449 167 P HA 0.079 nan 4.420 nan 0.000 0.258 167 P C -0.199 177.124 177.300 0.038 0.000 1.172 167 P CA 0.137 63.261 63.100 0.039 0.000 0.762 167 P CB 0.153 31.871 31.700 0.030 0.000 0.764 168 I N 2.817 123.402 120.570 0.025 0.000 2.532 168 I HA 0.471 4.644 4.170 0.005 0.000 0.292 168 I C 1.260 177.362 176.117 -0.024 0.000 1.014 168 I CA 0.044 61.340 61.300 -0.006 0.000 1.340 168 I CB 0.864 38.854 38.000 -0.016 0.000 1.422 168 I HN 0.363 nan 8.210 nan 0.000 0.528 169 G N 4.448 113.198 108.800 -0.084 0.000 2.714 169 G HA2 0.496 4.459 3.960 0.005 0.000 0.292 169 G HA3 0.496 4.459 3.960 0.005 0.000 0.292 169 G C -0.546 174.238 174.900 -0.193 0.000 1.308 169 G CA -0.924 44.129 45.100 -0.080 0.000 0.964 169 G HN 0.498 nan 8.290 nan 0.000 0.484 170 R N 0.264 120.694 120.500 -0.118 0.000 2.441 170 R HA 0.402 4.745 4.340 0.005 0.000 0.300 170 R C 0.827 177.037 176.300 -0.149 0.000 1.284 170 R CA 0.922 56.944 56.100 -0.129 0.000 1.069 170 R CB 0.117 30.370 30.300 -0.079 0.000 1.087 170 R HN 1.114 nan 8.270 nan 0.000 0.519 171 G N 1.873 110.522 108.800 -0.252 0.000 2.186 171 G HA2 -0.196 3.767 3.960 0.005 0.000 0.130 171 G HA3 -0.196 3.767 3.960 0.005 0.000 0.130 171 G C -0.104 174.499 174.900 -0.494 0.000 1.031 171 G CA -0.744 44.206 45.100 -0.250 0.000 0.697 171 G HN 0.483 nan 8.290 nan 0.000 0.494 172 Q N -0.365 119.036 119.800 -0.665 0.000 2.314 172 Q HA 0.353 4.696 4.340 0.005 0.000 0.258 172 Q C 0.487 176.301 176.000 -0.311 0.000 0.954 172 Q CA -0.282 55.114 55.803 -0.680 0.000 0.890 172 Q CB 1.132 29.582 28.738 -0.480 0.000 1.210 172 Q HN 0.317 nan 8.270 nan 0.000 0.410 173 R N 1.203 121.566 120.500 -0.228 0.000 2.419 173 R HA 0.251 4.594 4.340 0.005 0.000 0.305 173 R C -0.309 175.921 176.300 -0.117 0.000 1.242 173 R CA -0.022 55.863 56.100 -0.358 0.000 1.105 173 R CB 0.183 30.234 30.300 -0.416 0.000 1.116 173 R HN 0.611 nan 8.270 nan 0.000 0.523 174 G N 3.175 111.971 108.800 -0.006 0.000 2.368 174 G HA2 0.413 4.376 3.960 0.005 0.000 0.320 174 G HA3 0.413 4.376 3.960 0.005 0.000 0.320 174 G C -1.470 173.602 174.900 0.287 0.000 1.158 174 G CA -0.522 44.654 45.100 0.127 0.000 0.912 174 G HN 0.389 nan 8.290 nan 0.000 0.456 175 L N 3.674 125.044 121.223 0.245 0.000 2.296 175 L HA 0.527 4.870 4.340 0.005 0.000 0.286 175 L C -0.549 176.358 176.870 0.061 0.000 1.023 175 L CA -0.819 54.125 54.840 0.173 0.000 0.812 175 L CB 1.379 43.529 42.059 0.152 0.000 1.223 175 L HN 0.310 nan 8.230 nan 0.000 0.421 176 I N 6.829 127.413 120.570 0.024 0.000 2.337 176 I HA 0.241 4.414 4.170 0.005 0.000 0.285 176 I C -0.169 175.915 176.117 -0.055 0.000 1.041 176 I CA -0.485 60.807 61.300 -0.013 0.000 1.199 176 I CB 1.140 39.143 38.000 0.005 0.000 1.370 176 I HN 0.203 nan 8.210 nan 0.000 0.470 177 V N 5.531 125.370 119.914 -0.124 0.000 2.614 177 V HA 0.677 4.800 4.120 0.005 0.000 0.291 177 V C 0.597 176.625 176.094 -0.110 0.000 1.049 177 V CA -0.365 61.841 62.300 -0.156 0.000 1.038 177 V CB 1.122 32.742 31.823 -0.338 0.000 0.980 177 V HN 0.875 nan 8.190 nan 0.000 0.481 178 A N 7.012 129.767 122.820 -0.109 0.000 2.491 178 A HA 0.830 5.152 4.320 0.005 0.000 0.293 178 A C -3.055 174.479 177.584 -0.083 0.000 1.047 178 A CA -1.296 50.698 52.037 -0.071 0.000 0.735 178 A CB 2.065 21.036 19.000 -0.048 0.000 1.281 178 A HN 0.594 nan 8.150 nan 0.000 0.398 179 P HA 0.540 nan 4.420 nan 0.000 0.281 179 P C -2.824 174.452 177.300 -0.039 0.000 1.264 179 P CA -1.777 61.289 63.100 -0.056 0.000 0.824 179 P CB -0.129 31.547 31.700 -0.041 0.000 1.092 180 P HA 0.038 nan 4.420 nan 0.000 0.266 180 P C -0.595 176.694 177.300 -0.018 0.000 1.195 180 P CA 0.442 63.523 63.100 -0.031 0.000 0.768 180 P CB -0.086 31.595 31.700 -0.033 0.000 0.838 181 K N 1.464 121.856 120.400 -0.013 0.000 5.393 181 K HA -0.064 4.259 4.320 0.005 0.000 0.381 181 K C 0.033 176.638 176.600 0.010 0.000 1.015 181 K CA 0.669 56.956 56.287 -0.001 0.000 1.190 181 K CB -1.914 30.586 32.500 -0.000 0.000 1.752 181 K HN 0.618 nan 8.250 nan 0.000 0.409 182 A N 0.684 123.512 122.820 0.014 0.000 2.699 182 A HA 0.533 4.856 4.320 0.005 0.000 0.242 182 A C 1.094 178.699 177.584 0.035 0.000 1.142 182 A CA 0.781 52.834 52.037 0.027 0.000 1.008 182 A CB 0.706 19.716 19.000 0.017 0.000 1.232 182 A HN 1.339 nan 8.150 nan 0.000 0.574 183 G N 0.945 109.761 108.800 0.026 0.000 2.157 183 G HA2 -0.323 3.640 3.960 0.005 0.000 0.239 183 G HA3 -0.323 3.640 3.960 0.005 0.000 0.239 183 G C 1.079 175.981 174.900 0.003 0.000 0.982 183 G CA 1.112 46.222 45.100 0.017 0.000 0.650 183 G HN 0.729 nan 8.290 nan 0.000 0.527 184 K N 0.016 120.416 120.400 0.000 0.000 2.059 184 K HA -0.202 4.121 4.320 0.005 0.000 0.212 184 K C 2.284 178.879 176.600 -0.010 0.000 1.050 184 K CA 2.406 58.688 56.287 -0.008 0.000 0.927 184 K CB -0.515 31.974 32.500 -0.017 0.000 0.714 184 K HN 0.379 nan 8.250 nan 0.000 0.447 185 T N 1.353 115.900 114.554 -0.012 0.000 2.668 185 T HA -0.082 4.271 4.350 0.005 0.000 0.262 185 T C 1.912 176.602 174.700 -0.016 0.000 1.045 185 T CA 1.574 63.666 62.100 -0.013 0.000 1.152 185 T CB -0.110 68.750 68.868 -0.014 0.000 0.864 185 T HN 0.252 nan 8.240 nan 0.000 0.419 186 M N 0.500 120.085 119.600 -0.024 0.000 2.279 186 M HA -0.028 4.455 4.480 0.005 0.000 0.264 186 M C 2.251 178.528 176.300 -0.038 0.000 1.062 186 M CA 0.994 56.270 55.300 -0.040 0.000 1.099 186 M CB -0.417 32.145 32.600 -0.063 0.000 1.394 186 M HN 0.203 nan 8.290 nan 0.000 0.426 187 L N 0.599 121.809 121.223 -0.021 0.000 2.056 187 L HA -0.136 4.207 4.340 0.005 0.000 0.207 187 L C 1.962 178.831 176.870 -0.003 0.000 1.078 187 L CA 1.775 56.610 54.840 -0.009 0.000 0.749 187 L CB -0.533 41.529 42.059 0.006 0.000 0.901 187 L HN 0.208 nan 8.230 nan 0.000 0.433 188 L N -0.919 120.304 121.223 -0.001 0.000 2.056 188 L HA -0.190 4.153 4.340 0.005 0.000 0.207 188 L C 2.643 179.514 176.870 0.003 0.000 1.078 188 L CA 1.308 56.151 54.840 0.006 0.000 0.749 188 L CB -0.520 41.543 42.059 0.006 0.000 0.901 188 L HN 0.374 nan 8.230 nan 0.000 0.433 189 Q N -0.571 119.224 119.800 -0.008 0.000 2.224 189 Q HA -0.183 4.160 4.340 0.005 0.000 0.203 189 Q C 1.983 177.970 176.000 -0.020 0.000 0.970 189 Q CA 0.995 56.790 55.803 -0.013 0.000 0.865 189 Q CB -0.146 28.578 28.738 -0.022 0.000 0.922 189 Q HN 0.460 nan 8.270 nan 0.000 0.445 190 N N 1.052 119.736 118.700 -0.025 0.000 2.142 190 N HA -0.123 4.620 4.740 0.005 0.000 0.186 190 N C 1.673 177.179 175.510 -0.007 0.000 1.023 190 N CA 1.017 54.049 53.050 -0.030 0.000 0.852 190 N CB 0.045 38.509 38.487 -0.037 0.000 0.998 190 N HN 0.224 nan 8.380 nan 0.000 0.424 191 I N 1.260 121.835 120.570 0.009 0.000 2.202 191 I HA -0.191 3.982 4.170 0.005 0.000 0.242 191 I C 2.504 178.643 176.117 0.036 0.000 1.091 191 I CA 1.112 62.429 61.300 0.028 0.000 1.368 191 I CB -0.374 37.644 38.000 0.030 0.000 1.058 191 I HN 0.097 nan 8.210 nan 0.000 0.410 192 A N -0.228 122.609 122.820 0.027 0.000 2.019 192 A HA -0.269 4.054 4.320 0.005 0.000 0.219 192 A C 2.292 179.897 177.584 0.036 0.000 1.164 192 A CA 1.657 53.714 52.037 0.032 0.000 0.644 192 A CB -0.582 18.431 19.000 0.023 0.000 0.805 192 A HN 0.504 nan 8.150 nan 0.000 0.449 193 Q N -0.729 119.083 119.800 0.020 0.000 2.137 193 Q HA -0.058 4.285 4.340 0.005 0.000 0.198 193 Q C 2.025 178.056 176.000 0.051 0.000 0.960 193 Q CA 1.358 57.169 55.803 0.013 0.000 0.847 193 Q CB 0.030 28.746 28.738 -0.038 0.000 0.915 193 Q HN 0.628 nan 8.270 nan 0.000 0.448 194 S N 0.140 115.873 115.700 0.055 0.000 2.489 194 S HA 0.011 4.484 4.470 0.005 0.000 0.228 194 S C 1.668 176.356 174.600 0.146 0.000 0.995 194 S CA 0.383 58.648 58.200 0.108 0.000 0.934 194 S CB 0.070 63.317 63.200 0.079 0.000 0.771 194 S HN 0.307 nan 8.310 nan 0.000 0.522 195 I N 1.478 122.120 120.570 0.120 0.000 2.162 195 I HA -0.112 4.061 4.170 0.005 0.000 0.238 195 I C 2.660 178.851 176.117 0.123 0.000 1.076 195 I CA 1.126 62.505 61.300 0.133 0.000 1.353 195 I CB -0.407 37.647 38.000 0.089 0.000 1.063 195 I HN 0.261 nan 8.210 nan 0.000 0.408 196 A N -0.409 122.470 122.820 0.099 0.000 2.015 196 A HA -0.248 4.075 4.320 0.005 0.000 0.219 196 A C 2.232 179.867 177.584 0.086 0.000 1.163 196 A CA 1.275 53.359 52.037 0.079 0.000 0.646 196 A CB -0.830 18.209 19.000 0.065 0.000 0.806 196 A HN 0.540 nan 8.150 nan 0.000 0.448 197 Y N 0.432 120.721 120.300 -0.019 0.000 2.184 197 Y HA -0.070 4.483 4.550 0.005 0.000 0.290 197 Y C 2.073 177.924 175.900 -0.081 0.000 1.129 197 Y CA 2.101 60.177 58.100 -0.040 0.000 1.144 197 Y CB -0.239 38.200 38.460 -0.034 0.000 0.995 197 Y HN 0.405 nan 8.280 nan 0.000 0.513 198 N N -2.278 116.362 118.700 -0.100 0.000 2.432 198 N HA -0.031 4.712 4.740 0.005 0.000 0.174 198 N C -0.523 174.651 175.510 -0.561 0.000 1.037 198 N CA 0.189 53.021 53.050 -0.364 0.000 0.892 198 N CB 0.277 38.587 38.487 -0.295 0.000 1.049 198 N HN 0.195 nan 8.380 nan 0.000 0.442 199 H N 0.017 119.072 119.070 -0.025 0.000 2.448 199 H HA 0.191 4.750 4.556 0.005 0.000 0.237 199 H C -1.993 173.321 175.328 -0.025 0.000 1.391 199 H CA -1.368 54.664 56.048 -0.027 0.000 1.477 199 H CB 1.420 31.174 29.762 -0.014 0.000 1.520 199 H HN 0.263 nan 8.280 nan 0.000 0.502 200 P HA -0.059 nan 4.420 nan 0.000 0.236 200 P C 0.963 178.268 177.300 0.007 0.000 1.177 200 P CA 0.543 63.648 63.100 0.008 0.000 0.773 200 P CB 0.408 32.090 31.700 -0.031 0.000 0.878 201 D N -0.815 119.600 120.400 0.025 0.000 2.378 201 D HA -0.058 4.585 4.640 0.005 0.000 0.227 201 D C 0.056 176.361 176.300 0.008 0.000 1.012 201 D CA 0.035 54.042 54.000 0.011 0.000 0.905 201 D CB -0.827 39.986 40.800 0.022 0.000 0.895 201 D HN 0.077 nan 8.370 nan 0.000 0.532 202 C N 0.579 119.893 119.300 0.022 0.000 2.366 202 C HA 0.491 4.954 4.460 0.005 0.000 0.345 202 C C 0.440 175.433 174.990 0.006 0.000 1.209 202 C CA -0.999 58.023 59.018 0.007 0.000 2.050 202 C CB 1.852 29.595 27.740 0.005 0.000 2.359 202 C HN 0.054 nan 8.230 nan 0.000 0.527 203 V N 4.169 124.084 119.914 0.002 0.000 2.356 203 V HA 0.163 4.286 4.120 0.005 0.000 0.258 203 V C 0.011 176.116 176.094 0.019 0.000 1.065 203 V CA -0.054 62.253 62.300 0.012 0.000 0.935 203 V CB 0.222 32.059 31.823 0.023 0.000 1.061 203 V HN 0.636 nan 8.190 nan 0.000 0.484 204 L N 7.176 128.414 121.223 0.025 0.000 2.290 204 L HA 0.601 4.944 4.340 0.005 0.000 0.284 204 L C -0.194 176.702 176.870 0.042 0.000 1.078 204 L CA 0.415 55.274 54.840 0.032 0.000 0.815 204 L CB 0.896 42.975 42.059 0.034 0.000 1.162 204 L HN 0.593 nan 8.230 nan 0.000 0.435 205 M N 5.671 125.301 119.600 0.050 0.000 2.263 205 M HA 0.424 4.907 4.480 0.005 0.000 0.295 205 M C -1.215 175.128 176.300 0.072 0.000 1.028 205 M CA -0.728 54.613 55.300 0.067 0.000 0.921 205 M CB 2.133 34.784 32.600 0.085 0.000 1.601 205 M HN 0.222 nan 8.290 nan 0.000 0.440 206 V N 4.319 124.271 119.914 0.064 0.000 2.347 206 V HA 0.387 4.510 4.120 0.005 0.000 0.280 206 V C -0.719 175.416 176.094 0.069 0.000 1.021 206 V CA -0.662 61.674 62.300 0.060 0.000 0.847 206 V CB 1.603 33.449 31.823 0.039 0.000 0.990 206 V HN 0.616 nan 8.190 nan 0.000 0.444 207 L N 7.357 128.632 121.223 0.085 0.000 2.276 207 L HA 0.567 4.909 4.340 0.005 0.000 0.286 207 L C -0.571 176.326 176.870 0.046 0.000 1.024 207 L CA 0.122 55.015 54.840 0.089 0.000 0.826 207 L CB 0.942 43.090 42.059 0.149 0.000 1.211 207 L HN 0.525 nan 8.230 nan 0.000 0.422 208 L N 6.343 127.588 121.223 0.037 0.000 2.276 208 L HA 0.506 4.848 4.340 0.005 0.000 0.286 208 L C -0.610 176.280 176.870 0.033 0.000 1.024 208 L CA -0.434 54.420 54.840 0.023 0.000 0.826 208 L CB 1.370 43.444 42.059 0.025 0.000 1.211 208 L HN 0.443 nan 8.230 nan 0.000 0.422 209 I N 3.140 123.713 120.570 0.006 0.000 2.377 209 I HA 0.297 4.470 4.170 0.005 0.000 0.293 209 I C 0.366 176.467 176.117 -0.028 0.000 0.987 209 I CA 0.167 61.478 61.300 0.018 0.000 1.185 209 I CB 1.286 39.249 38.000 -0.060 0.000 1.341 209 I HN 0.563 nan 8.210 nan 0.000 0.455 210 D N 3.065 123.485 120.400 0.033 0.000 2.800 210 D HA -0.169 4.473 4.640 0.005 0.000 0.232 210 D C 0.080 176.438 176.300 0.096 0.000 1.137 210 D CA 0.776 54.777 54.000 0.001 0.000 0.718 210 D CB -0.171 40.473 40.800 -0.260 0.000 1.084 210 D HN 0.459 nan 8.370 nan 0.000 0.432 211 E N -0.274 120.003 120.200 0.129 0.000 2.239 211 E HA 0.409 4.761 4.350 0.005 0.000 0.261 211 E C 0.607 177.343 176.600 0.226 0.000 1.016 211 E CA -0.564 55.908 56.400 0.120 0.000 0.882 211 E CB 0.985 30.724 29.700 0.065 0.000 1.190 211 E HN 0.150 nan 8.360 nan 0.000 0.415 212 R N 1.402 122.003 120.500 0.169 0.000 2.340 212 R HA 0.150 4.492 4.340 0.005 0.000 0.300 212 R C -1.618 174.778 176.300 0.160 0.000 1.069 212 R CA -1.553 54.682 56.100 0.225 0.000 0.984 212 R CB 0.362 30.701 30.300 0.065 0.000 1.003 212 R HN 0.181 nan 8.270 nan 0.000 0.459 213 P HA -0.257 nan 4.420 nan 0.000 0.217 213 P C 0.751 178.086 177.300 0.058 0.000 1.148 213 P CA 1.358 64.512 63.100 0.090 0.000 0.834 213 P CB 0.244 31.992 31.700 0.081 0.000 0.783 214 E N 0.140 120.376 120.200 0.060 0.000 2.072 214 E HA -0.161 4.192 4.350 0.005 0.000 0.190 214 E C 1.750 178.365 176.600 0.024 0.000 0.982 214 E CA 1.111 57.532 56.400 0.034 0.000 0.803 214 E CB -1.082 28.635 29.700 0.028 0.000 0.755 214 E HN 0.376 nan 8.360 nan 0.000 0.453 215 E N 1.004 121.220 120.200 0.027 0.000 2.150 215 E HA -0.082 4.271 4.350 0.005 0.000 0.193 215 E C 2.322 178.933 176.600 0.018 0.000 0.985 215 E CA 0.985 57.395 56.400 0.017 0.000 0.814 215 E CB 0.046 29.755 29.700 0.015 0.000 0.752 215 E HN 0.088 nan 8.360 nan 0.000 0.466 216 V N 1.524 121.455 119.914 0.028 0.000 2.270 216 V HA -0.244 3.879 4.120 0.005 0.000 0.245 216 V C 2.685 178.785 176.094 0.010 0.000 1.043 216 V CA 2.295 64.607 62.300 0.020 0.000 1.014 216 V CB -0.913 30.925 31.823 0.025 0.000 0.645 216 V HN 0.451 nan 8.190 nan 0.000 0.447 217 T N -2.444 112.116 114.554 0.010 0.000 2.867 217 T HA -0.150 4.203 4.350 0.005 0.000 0.268 217 T C 1.755 176.456 174.700 0.002 0.000 1.057 217 T CA 1.102 63.205 62.100 0.004 0.000 1.136 217 T CB -0.251 68.620 68.868 0.006 0.000 0.874 217 T HN 0.362 nan 8.240 nan 0.000 0.466 218 E N 0.529 120.732 120.200 0.003 0.000 2.150 218 E HA -0.013 4.339 4.350 0.005 0.000 0.193 218 E C 1.983 178.582 176.600 -0.002 0.000 0.985 218 E CA 0.858 57.258 56.400 -0.001 0.000 0.814 218 E CB -0.231 29.468 29.700 -0.001 0.000 0.752 218 E HN 0.467 nan 8.360 nan 0.000 0.466 219 M N 0.643 120.243 119.600 0.000 0.000 2.156 219 M HA -0.117 4.366 4.480 0.005 0.000 0.264 219 M C 1.939 178.239 176.300 0.000 0.000 1.067 219 M CA 1.525 56.826 55.300 0.001 0.000 1.131 219 M CB -0.032 32.570 32.600 0.005 0.000 1.368 219 M HN -0.082 nan 8.290 nan 0.000 0.416 220 Q N -0.768 119.031 119.800 -0.001 0.000 2.226 220 Q HA -0.184 4.159 4.340 0.005 0.000 0.204 220 Q C 2.226 178.223 176.000 -0.004 0.000 0.975 220 Q CA 1.304 57.104 55.803 -0.005 0.000 0.866 220 Q CB -0.154 28.578 28.738 -0.009 0.000 0.915 220 Q HN 0.500 nan 8.270 nan 0.000 0.440 221 R N 0.016 120.513 120.500 -0.004 0.000 2.075 221 R HA -0.023 4.320 4.340 0.005 0.000 0.226 221 R C 1.957 178.254 176.300 -0.005 0.000 1.114 221 R CA 0.793 56.890 56.100 -0.004 0.000 0.972 221 R CB 0.070 30.367 30.300 -0.005 0.000 0.869 221 R HN 0.235 nan 8.270 nan 0.000 0.437 222 L N 0.383 121.603 121.223 -0.005 0.000 2.270 222 L HA 0.065 4.408 4.340 0.005 0.000 0.210 222 L C 0.258 177.126 176.870 -0.002 0.000 1.104 222 L CA 0.157 54.992 54.840 -0.007 0.000 0.804 222 L CB 0.480 42.532 42.059 -0.012 0.000 0.937 222 L HN -0.109 nan 8.230 nan 0.000 0.450 223 V N 1.001 120.916 119.914 0.002 0.000 2.432 223 V HA 0.053 4.176 4.120 0.005 0.000 0.271 223 V C 0.467 176.568 176.094 0.011 0.000 1.046 223 V CA -0.560 61.745 62.300 0.009 0.000 0.945 223 V CB 1.075 32.906 31.823 0.012 0.000 0.992 223 V HN 0.124 nan 8.190 nan 0.000 0.471 224 K N 4.348 124.758 120.400 0.017 0.000 2.171 224 K HA 0.520 4.842 4.320 0.005 0.000 0.274 224 K C 0.278 176.890 176.600 0.019 0.000 1.110 224 K CA 0.449 56.746 56.287 0.017 0.000 0.952 224 K CB -0.217 32.297 32.500 0.024 0.000 1.309 224 K HN 1.021 nan 8.250 nan 0.000 0.414 225 G N 1.949 110.758 108.800 0.015 0.000 2.336 225 G HA2 -0.073 3.890 3.960 0.005 0.000 0.300 225 G HA3 -0.073 3.890 3.960 0.005 0.000 0.300 225 G C -1.714 173.199 174.900 0.020 0.000 1.375 225 G CA -0.967 44.145 45.100 0.020 0.000 0.885 225 G HN 0.455 nan 8.290 nan 0.000 0.599 226 E N -0.029 120.190 120.200 0.031 0.000 2.166 226 E HA 0.414 4.767 4.350 0.005 0.000 0.279 226 E C -0.164 176.451 176.600 0.025 0.000 1.095 226 E CA -0.324 56.094 56.400 0.030 0.000 0.888 226 E CB 0.747 30.483 29.700 0.060 0.000 1.041 226 E HN 0.320 nan 8.360 nan 0.000 0.414 227 V N 5.717 125.633 119.914 0.003 0.000 2.364 227 V HA 0.220 4.342 4.120 0.005 0.000 0.272 227 V C -0.093 175.986 176.094 -0.025 0.000 1.036 227 V CA -0.657 61.644 62.300 0.001 0.000 0.880 227 V CB 1.234 33.056 31.823 -0.002 0.000 0.991 227 V HN 0.399 nan 8.190 nan 0.000 0.460 228 V N 3.829 123.741 119.914 -0.004 0.000 2.487 228 V HA 0.947 5.070 4.120 0.005 0.000 0.298 228 V C 0.132 176.231 176.094 0.009 0.000 1.028 228 V CA -0.414 61.870 62.300 -0.028 0.000 0.860 228 V CB 1.497 33.334 31.823 0.023 0.000 0.991 228 V HN 1.029 nan 8.190 nan 0.000 0.427 229 A N 3.256 126.070 122.820 -0.010 0.000 2.574 229 A HA 0.902 5.225 4.320 0.005 0.000 0.297 229 A C -0.425 177.164 177.584 0.008 0.000 1.062 229 A CA -0.431 51.615 52.037 0.014 0.000 0.686 229 A CB 2.120 21.127 19.000 0.013 0.000 1.285 229 A HN 1.130 nan 8.150 nan 0.000 0.403 230 S N 0.654 116.379 115.700 0.043 0.000 2.473 230 S HA 0.737 5.210 4.470 0.005 0.000 0.307 230 S C 0.149 174.800 174.600 0.085 0.000 1.094 230 S CA 0.069 58.284 58.200 0.024 0.000 1.070 230 S CB 1.084 64.289 63.200 0.008 0.000 1.019 230 S HN 1.535 nan 8.310 nan 0.000 0.480 231 T N 0.274 114.834 114.554 0.010 0.000 2.849 231 T HA 0.367 4.720 4.350 0.005 0.000 0.284 231 T C 1.127 175.866 174.700 0.066 0.000 1.004 231 T CA -0.639 61.474 62.100 0.022 0.000 1.021 231 T CB 0.002 68.801 68.868 -0.115 0.000 1.013 231 T HN 0.764 nan 8.240 nan 0.000 0.527 232 F N 0.800 120.802 119.950 0.088 0.000 2.202 232 F HA -0.075 4.454 4.527 0.003 0.000 0.301 232 F C 1.888 177.746 175.800 0.097 0.000 1.082 232 F CA 1.315 59.367 58.000 0.088 0.000 1.313 232 F CB -0.964 38.052 39.000 0.027 0.000 1.024 232 F HN 0.642 nan 8.300 nan 0.000 0.495 233 D N 0.510 120.482 120.400 -0.714 0.000 2.183 233 D HA -0.131 4.512 4.640 0.005 0.000 0.203 233 D C 0.169 176.355 176.300 -0.189 0.000 0.969 233 D CA 0.428 54.147 54.000 -0.468 0.000 0.842 233 D CB -0.728 39.684 40.800 -0.647 0.000 0.957 233 D HN 0.512 nan 8.370 nan 0.000 0.484 234 E N 2.109 122.192 120.200 -0.196 0.000 2.398 234 E HA 0.168 4.520 4.350 0.005 0.000 0.263 234 E C -2.189 174.302 176.600 -0.182 0.000 1.046 234 E CA -1.573 54.696 56.400 -0.218 0.000 0.908 234 E CB 0.352 29.858 29.700 -0.322 0.000 0.963 234 E HN 0.136 nan 8.360 nan 0.000 0.431 235 P HA -0.103 nan 4.420 nan 0.000 0.270 235 P C 0.015 177.271 177.300 -0.073 0.000 1.227 235 P CA 0.170 63.224 63.100 -0.075 0.000 0.788 235 P CB 0.530 32.188 31.700 -0.071 0.000 0.926 236 A N 1.388 124.245 122.820 0.062 0.000 1.972 236 A HA -0.161 4.162 4.320 0.005 0.000 0.219 236 A C 2.077 179.674 177.584 0.021 0.000 1.169 236 A CA 2.069 54.195 52.037 0.149 0.000 0.635 236 A CB -1.713 17.339 19.000 0.087 0.000 0.810 236 A HN 0.613 nan 8.150 nan 0.000 0.446 237 S N -0.299 115.382 115.700 -0.031 0.000 2.447 237 S HA -0.160 4.313 4.470 0.005 0.000 0.233 237 S C 1.859 176.402 174.600 -0.094 0.000 1.006 237 S CA 1.277 59.445 58.200 -0.054 0.000 0.957 237 S CB -0.266 62.916 63.200 -0.030 0.000 0.773 237 S HN 0.557 nan 8.310 nan 0.000 0.507 238 R N 1.398 121.801 120.500 -0.162 0.000 2.075 238 R HA 0.025 4.368 4.340 0.005 0.000 0.226 238 R C 2.167 178.326 176.300 -0.234 0.000 1.114 238 R CA 1.575 57.542 56.100 -0.222 0.000 0.972 238 R CB -0.910 29.203 30.300 -0.312 0.000 0.869 238 R HN 0.566 nan 8.270 nan 0.000 0.437 239 H N -0.402 118.609 119.070 -0.098 0.000 2.387 239 H HA -0.048 4.511 4.556 0.004 0.000 0.299 239 H C 2.001 177.217 175.328 -0.186 0.000 1.090 239 H CA 1.722 57.697 56.048 -0.122 0.000 1.332 239 H CB -0.130 29.553 29.762 -0.132 0.000 1.386 239 H HN 0.077 nan 8.280 nan 0.000 0.516 240 V N 1.184 121.002 119.914 -0.160 0.000 2.307 240 V HA -0.235 3.888 4.120 0.005 0.000 0.245 240 V C 2.726 178.766 176.094 -0.090 0.000 1.045 240 V CA 1.748 63.856 62.300 -0.320 0.000 1.024 240 V CB -0.522 31.060 31.823 -0.402 0.000 0.651 240 V HN 0.381 nan 8.190 nan 0.000 0.449 241 Q N -0.179 119.590 119.800 -0.051 0.000 2.061 241 Q HA -0.205 4.137 4.340 0.005 0.000 0.204 241 Q C 2.261 178.289 176.000 0.047 0.000 0.984 241 Q CA 2.355 58.158 55.803 0.001 0.000 0.846 241 Q CB -0.109 28.618 28.738 -0.019 0.000 0.902 241 Q HN 0.532 nan 8.270 nan 0.000 0.421 242 V N 0.883 120.826 119.914 0.048 0.000 2.343 242 V HA -0.253 3.870 4.120 0.005 0.000 0.247 242 V C 2.360 178.552 176.094 0.163 0.000 1.051 242 V CA 1.779 64.149 62.300 0.117 0.000 1.036 242 V CB -1.018 30.852 31.823 0.079 0.000 0.654 242 V HN 0.486 nan 8.190 nan 0.000 0.451 243 A N -0.607 122.299 122.820 0.142 0.000 1.969 243 A HA -0.162 4.161 4.320 0.005 0.000 0.218 243 A C 2.185 179.989 177.584 0.368 0.000 1.169 243 A CA 1.466 53.663 52.037 0.266 0.000 0.635 243 A CB -0.301 18.782 19.000 0.138 0.000 0.810 243 A HN 0.612 nan 8.150 nan 0.000 0.445 244 E N -0.953 119.391 120.200 0.239 0.000 2.230 244 E HA -0.036 4.317 4.350 0.005 0.000 0.192 244 E C 1.787 178.440 176.600 0.088 0.000 0.987 244 E CA 0.449 56.969 56.400 0.199 0.000 0.841 244 E CB -0.180 29.628 29.700 0.180 0.000 0.783 244 E HN 0.438 nan 8.360 nan 0.000 0.481 245 M N 0.599 120.228 119.600 0.049 0.000 2.159 245 M HA -0.104 4.379 4.480 0.005 0.000 0.263 245 M C 2.310 178.547 176.300 -0.104 0.000 1.063 245 M CA 1.041 56.289 55.300 -0.087 0.000 1.110 245 M CB -0.447 32.069 32.600 -0.139 0.000 1.374 245 M HN -0.001 nan 8.290 nan 0.000 0.411 246 V N -0.383 119.565 119.914 0.058 0.000 2.379 246 V HA -0.175 3.948 4.120 0.005 0.000 0.243 246 V C 2.267 178.366 176.094 0.009 0.000 1.035 246 V CA 1.014 63.370 62.300 0.094 0.000 1.035 246 V CB -0.456 31.502 31.823 0.225 0.000 0.673 246 V HN 0.264 nan 8.190 nan 0.000 0.457 247 I N 0.089 120.656 120.570 -0.005 0.000 2.361 247 I HA -0.160 4.013 4.170 0.005 0.000 0.251 247 I C 2.363 178.375 176.117 -0.174 0.000 1.133 247 I CA 1.605 62.771 61.300 -0.223 0.000 1.413 247 I CB -0.246 37.500 38.000 -0.423 0.000 1.073 247 I HN 0.271 nan 8.210 nan 0.000 0.424 248 E N 0.175 120.316 120.200 -0.097 0.000 2.112 248 E HA -0.211 4.142 4.350 0.005 0.000 0.190 248 E C 2.101 178.622 176.600 -0.132 0.000 0.979 248 E CA 0.584 56.923 56.400 -0.102 0.000 0.814 248 E CB -0.280 29.394 29.700 -0.043 0.000 0.762 248 E HN 0.506 nan 8.360 nan 0.000 0.460 249 K N 1.014 121.335 120.400 -0.131 0.000 2.063 249 K HA -0.132 4.191 4.320 0.005 0.000 0.208 249 K C 2.056 178.587 176.600 -0.115 0.000 1.048 249 K CA 1.282 57.488 56.287 -0.135 0.000 0.928 249 K CB -0.027 32.398 32.500 -0.125 0.000 0.713 249 K HN 0.042 nan 8.250 nan 0.000 0.442 250 A N 1.455 124.209 122.820 -0.110 0.000 1.873 250 A HA -0.168 4.155 4.320 0.005 0.000 0.215 250 A C 1.913 179.408 177.584 -0.148 0.000 1.186 250 A CA 1.665 53.634 52.037 -0.112 0.000 0.616 250 A CB -0.375 18.549 19.000 -0.127 0.000 0.823 250 A HN 0.310 nan 8.150 nan 0.000 0.442 251 K N -0.755 119.528 120.400 -0.196 0.000 2.063 251 K HA -0.155 4.168 4.320 0.005 0.000 0.208 251 K C 2.179 178.657 176.600 -0.204 0.000 1.048 251 K CA 1.388 57.528 56.287 -0.247 0.000 0.928 251 K CB -0.161 32.120 32.500 -0.365 0.000 0.713 251 K HN 0.238 nan 8.250 nan 0.000 0.442 252 R N 0.760 121.148 120.500 -0.187 0.000 2.115 252 R HA -0.026 4.317 4.340 0.005 0.000 0.230 252 R C 2.243 178.393 176.300 -0.249 0.000 1.111 252 R CA 0.971 56.950 56.100 -0.202 0.000 0.976 252 R CB -0.700 29.471 30.300 -0.214 0.000 0.870 252 R HN 0.267 nan 8.270 nan 0.000 0.445 253 L N 0.297 121.412 121.223 -0.180 0.000 2.156 253 L HA -0.062 4.281 4.340 0.005 0.000 0.208 253 L C 2.149 178.993 176.870 -0.044 0.000 1.095 253 L CA 0.577 55.348 54.840 -0.115 0.000 0.770 253 L CB -0.220 41.819 42.059 -0.034 0.000 0.914 253 L HN -0.103 nan 8.230 nan 0.000 0.439 254 V N -0.641 119.235 119.914 -0.064 0.000 2.667 254 V HA -0.187 3.936 4.120 0.005 0.000 0.252 254 V C 2.096 178.187 176.094 -0.005 0.000 1.065 254 V CA 1.226 63.502 62.300 -0.040 0.000 1.083 254 V CB -0.432 31.343 31.823 -0.080 0.000 0.692 254 V HN 0.422 nan 8.190 nan 0.000 0.468 255 E N -0.558 119.639 120.200 -0.005 0.000 2.265 255 E HA -0.154 4.198 4.350 0.005 0.000 0.196 255 E C 1.459 178.195 176.600 0.228 0.000 0.996 255 E CA 0.916 57.361 56.400 0.075 0.000 0.832 255 E CB -0.123 29.616 29.700 0.064 0.000 0.756 255 E HN 0.744 nan 8.360 nan 0.000 0.491 256 H N 0.083 119.145 119.070 -0.012 0.000 2.537 256 H HA 0.198 4.757 4.556 0.005 0.000 0.295 256 H C -0.375 174.957 175.328 0.006 0.000 1.054 256 H CA -0.331 55.721 56.048 0.006 0.000 1.156 256 H CB 0.158 29.937 29.762 0.028 0.000 1.468 256 H HN -0.031 nan 8.280 nan 0.000 0.551 257 K N 1.360 121.820 120.400 0.100 0.000 3.150 257 K HA -0.144 4.178 4.320 0.005 0.000 0.267 257 K C -0.555 176.067 176.600 0.038 0.000 1.028 257 K CA 0.392 56.706 56.287 0.044 0.000 0.753 257 K CB -0.670 31.846 32.500 0.026 0.000 1.288 257 K HN 0.247 nan 8.250 nan 0.000 0.473 258 K N 1.228 121.651 120.400 0.038 0.000 2.156 258 K HA 0.231 4.554 4.320 0.005 0.000 0.254 258 K C -0.419 176.177 176.600 -0.007 0.000 0.950 258 K CA -0.762 55.538 56.287 0.022 0.000 0.849 258 K CB 1.224 33.749 32.500 0.041 0.000 1.100 258 K HN 0.014 nan 8.250 nan 0.000 0.434 259 D N 1.822 122.212 120.400 -0.016 0.000 2.339 259 D HA 0.183 4.826 4.640 0.005 0.000 0.241 259 D C -0.422 175.857 176.300 -0.035 0.000 1.183 259 D CA -0.183 53.796 54.000 -0.036 0.000 0.859 259 D CB 0.914 41.686 40.800 -0.047 0.000 1.067 259 D HN -0.006 nan 8.370 nan 0.000 0.484 260 V N 3.537 123.425 119.914 -0.044 0.000 2.513 260 V HA 0.487 4.610 4.120 0.005 0.000 0.299 260 V C 0.380 176.446 176.094 -0.046 0.000 1.035 260 V CA -0.825 61.453 62.300 -0.037 0.000 0.889 260 V CB 1.710 33.508 31.823 -0.042 0.000 0.988 260 V HN 0.331 nan 8.190 nan 0.000 0.440 261 I N 5.289 125.844 120.570 -0.025 0.000 2.418 261 I HA 0.525 4.698 4.170 0.005 0.000 0.287 261 I C -0.771 175.353 176.117 0.011 0.000 1.008 261 I CA -0.354 60.934 61.300 -0.019 0.000 1.104 261 I CB 1.871 39.862 38.000 -0.015 0.000 1.264 261 I HN 0.406 nan 8.210 nan 0.000 0.438 262 I N 6.949 127.533 120.570 0.024 0.000 2.382 262 I HA 0.340 4.512 4.170 0.005 0.000 0.286 262 I C -0.531 175.647 176.117 0.101 0.000 1.002 262 I CA -0.516 60.830 61.300 0.076 0.000 1.135 262 I CB 1.587 39.650 38.000 0.105 0.000 1.288 262 I HN 0.355 nan 8.210 nan 0.000 0.448 263 L N 7.194 128.472 121.223 0.091 0.000 2.287 263 L HA 0.348 4.690 4.340 0.005 0.000 0.280 263 L C -0.395 176.529 176.870 0.091 0.000 1.055 263 L CA -0.604 54.286 54.840 0.084 0.000 0.863 263 L CB 0.855 42.947 42.059 0.055 0.000 1.245 263 L HN 0.430 nan 8.230 nan 0.000 0.432 264 L N 2.208 123.497 121.223 0.110 0.000 2.331 264 L HA 0.159 4.502 4.340 0.005 0.000 0.278 264 L C 1.015 177.888 176.870 0.005 0.000 1.106 264 L CA 0.393 55.273 54.840 0.065 0.000 0.824 264 L CB 1.086 43.182 42.059 0.061 0.000 1.142 264 L HN 0.503 nan 8.230 nan 0.000 0.443 265 D N 1.788 122.178 120.400 -0.017 0.000 2.097 265 D HA -0.082 4.561 4.640 0.005 0.000 0.195 265 D C -0.321 175.937 176.300 -0.069 0.000 0.989 265 D CA 1.565 55.545 54.000 -0.033 0.000 0.827 265 D CB 0.313 41.097 40.800 -0.027 0.000 0.966 265 D HN 0.565 nan 8.370 nan 0.000 0.456 266 S N -0.910 114.723 115.700 -0.111 0.000 2.536 266 S HA 0.216 4.689 4.470 0.005 0.000 0.246 266 S C 0.331 174.788 174.600 -0.238 0.000 1.077 266 S CA -0.774 57.332 58.200 -0.157 0.000 1.091 266 S CB 0.523 63.644 63.200 -0.132 0.000 1.148 266 S HN 0.140 nan 8.310 nan 0.000 0.447 267 I N 2.994 123.364 120.570 -0.334 0.000 2.567 267 I HA -0.103 4.069 4.170 0.005 0.000 0.257 267 I C 2.042 177.878 176.117 -0.467 0.000 1.184 267 I CA 1.847 62.832 61.300 -0.525 0.000 1.451 267 I CB -0.305 37.172 38.000 -0.871 0.000 1.089 267 I HN 0.787 nan 8.210 nan 0.000 0.441 268 T N 0.341 114.702 114.554 -0.321 0.000 2.701 268 T HA -0.110 4.243 4.350 0.005 0.000 0.263 268 T C 2.087 176.696 174.700 -0.152 0.000 1.040 268 T CA 0.989 62.969 62.100 -0.200 0.000 1.147 268 T CB -0.185 68.603 68.868 -0.134 0.000 0.865 268 T HN 0.190 nan 8.240 nan 0.000 0.426 269 R N 0.750 121.153 120.500 -0.161 0.000 2.115 269 R HA 0.105 4.448 4.340 0.005 0.000 0.230 269 R C 2.298 178.488 176.300 -0.183 0.000 1.111 269 R CA 0.654 56.656 56.100 -0.165 0.000 0.976 269 R CB -1.094 29.103 30.300 -0.171 0.000 0.870 269 R HN 0.304 nan 8.270 nan 0.000 0.445 270 L N 0.470 121.584 121.223 -0.182 0.000 2.093 270 L HA 0.015 4.358 4.340 0.005 0.000 0.208 270 L C 2.026 178.895 176.870 -0.001 0.000 1.085 270 L CA 1.875 56.626 54.840 -0.148 0.000 0.755 270 L CB -0.641 41.291 42.059 -0.211 0.000 0.904 270 L HN 0.098 nan 8.230 nan 0.000 0.435 271 A N -0.661 122.164 122.820 0.008 0.000 1.929 271 A HA -0.108 4.215 4.320 0.005 0.000 0.216 271 A C 2.222 179.869 177.584 0.105 0.000 1.176 271 A CA 0.876 52.994 52.037 0.134 0.000 0.628 271 A CB -0.419 18.642 19.000 0.100 0.000 0.816 271 A HN 0.396 nan 8.150 nan 0.000 0.444 272 R N 0.173 120.682 120.500 0.015 0.000 2.105 272 R HA -0.120 4.223 4.340 0.005 0.000 0.239 272 R C 2.307 178.611 176.300 0.007 0.000 1.135 272 R CA 1.462 57.564 56.100 0.003 0.000 0.967 272 R CB -1.211 29.062 30.300 -0.045 0.000 0.861 272 R HN 0.529 nan 8.270 nan 0.000 0.442 273 A N 0.540 123.340 122.820 -0.033 0.000 1.841 273 A HA -0.151 4.172 4.320 0.005 0.000 0.214 273 A C 2.014 179.598 177.584 -0.000 0.000 1.195 273 A CA 1.005 53.015 52.037 -0.045 0.000 0.611 273 A CB -0.876 18.054 19.000 -0.116 0.000 0.835 273 A HN 0.233 nan 8.150 nan 0.000 0.443 274 Y N 0.366 120.688 120.300 0.036 0.000 2.151 274 Y HA -0.286 4.266 4.550 0.004 0.000 0.284 274 Y C 2.413 178.345 175.900 0.054 0.000 1.166 274 Y CA 1.849 59.981 58.100 0.054 0.000 1.163 274 Y CB -0.792 37.706 38.460 0.062 0.000 0.974 274 Y HN 0.539 nan 8.280 nan 0.000 0.511 275 N N -0.501 118.323 118.700 0.207 0.000 2.137 275 N HA -0.179 4.564 4.740 0.005 0.000 0.190 275 N C 1.521 177.090 175.510 0.098 0.000 1.017 275 N CA 2.183 55.312 53.050 0.132 0.000 0.859 275 N CB -0.241 38.305 38.487 0.098 0.000 1.002 275 N HN 0.420 nan 8.380 nan 0.000 0.428 276 T N -3.659 110.944 114.554 0.082 0.000 3.065 276 T HA 0.148 4.500 4.350 0.005 0.000 0.252 276 T C 1.670 176.407 174.700 0.062 0.000 1.099 276 T CA 0.352 62.489 62.100 0.061 0.000 1.063 276 T CB 0.033 68.929 68.868 0.047 0.000 0.948 276 T HN -0.037 nan 8.240 nan 0.000 0.506 277 V N 0.875 120.837 119.914 0.079 0.000 2.575 277 V HA 0.173 4.296 4.120 0.005 0.000 0.242 277 V C 1.256 177.411 176.094 0.102 0.000 1.045 277 V CA 0.185 62.531 62.300 0.078 0.000 1.065 277 V CB -0.038 31.822 31.823 0.061 0.000 0.717 277 V HN 0.328 nan 8.190 nan 0.000 0.467 278 V N 4.459 124.456 119.914 0.138 0.000 2.446 278 V HA 0.185 4.308 4.120 0.005 0.000 0.276 278 V C -1.896 174.249 176.094 0.085 0.000 1.030 278 V CA -1.155 61.219 62.300 0.124 0.000 1.033 278 V CB 0.418 32.328 31.823 0.146 0.000 0.993 278 V HN 0.410 nan 8.190 nan 0.000 0.477 279 P HA 0.505 nan 4.420 nan 0.000 0.284 279 P C -0.009 177.317 177.300 0.042 0.000 1.253 279 P CA 0.348 63.478 63.100 0.050 0.000 0.800 279 P CB 1.223 32.949 31.700 0.043 0.000 0.961 285 L N 1.708 122.939 121.223 0.013 0.000 2.386 285 L HA 0.916 5.259 4.340 0.005 0.000 0.271 285 L C 0.491 177.370 176.870 0.016 0.000 0.993 285 L CA -0.215 54.635 54.840 0.017 0.000 0.819 285 L CB 2.775 44.844 42.059 0.017 0.000 1.294 285 L HN 0.503 nan 8.230 nan 0.000 0.414 286 T N -2.359 112.206 114.554 0.019 0.000 3.633 286 T HA 0.502 4.854 4.350 0.005 0.000 0.278 286 T C 0.493 175.207 174.700 0.023 0.000 0.991 286 T CA 0.024 62.135 62.100 0.019 0.000 1.036 286 T CB 0.552 69.430 68.868 0.017 0.000 1.148 286 T HN 1.031 nan 8.240 nan 0.000 0.501 287 G N -0.337 108.476 108.800 0.023 0.000 2.337 287 G HA2 0.383 4.345 3.960 0.005 0.000 0.134 287 G HA3 0.383 4.345 3.960 0.005 0.000 0.134 287 G C 0.857 175.773 174.900 0.026 0.000 1.052 287 G CA 0.186 45.301 45.100 0.024 0.000 0.737 287 G HN 1.624 nan 8.290 nan 0.000 0.485 288 G N -1.987 106.827 108.800 0.025 0.000 2.358 288 G HA2 0.028 3.991 3.960 0.005 0.000 0.224 288 G HA3 0.028 3.991 3.960 0.005 0.000 0.224 288 G C 1.017 175.936 174.900 0.031 0.000 1.073 288 G CA 1.057 46.172 45.100 0.026 0.000 0.635 288 G HN 2.140 nan 8.290 nan 0.000 0.509 289 V N 2.314 122.250 119.914 0.036 0.000 2.383 289 V HA 0.596 4.718 4.120 0.005 0.000 0.275 289 V C 0.129 176.247 176.094 0.040 0.000 1.036 289 V CA 0.004 62.331 62.300 0.044 0.000 0.889 289 V CB 1.277 33.133 31.823 0.055 0.000 0.985 289 V HN 0.467 nan 8.190 nan 0.000 0.459 290 D N 5.855 126.280 120.400 0.042 0.000 2.451 290 D HA 0.195 4.838 4.640 0.005 0.000 0.254 290 D C 1.150 177.471 176.300 0.035 0.000 1.204 290 D CA 0.835 54.857 54.000 0.036 0.000 0.896 290 D CB 1.632 42.456 40.800 0.039 0.000 1.136 290 D HN 0.757 nan 8.370 nan 0.000 0.499 291 A N 4.759 127.593 122.820 0.023 0.000 2.076 291 A HA -0.202 4.121 4.320 0.005 0.000 0.220 291 A C 1.840 179.431 177.584 0.012 0.000 1.160 291 A CA 0.954 53.000 52.037 0.015 0.000 0.653 291 A CB -0.285 18.718 19.000 0.004 0.000 0.801 291 A HN 0.716 nan 8.150 nan 0.000 0.455 292 N N -0.314 118.395 118.700 0.015 0.000 2.467 292 N HA 0.095 4.838 4.740 0.005 0.000 0.184 292 N C 1.471 177.008 175.510 0.044 0.000 1.106 292 N CA 0.888 53.944 53.050 0.011 0.000 0.892 292 N CB 0.075 38.560 38.487 -0.003 0.000 0.969 292 N HN 0.506 nan 8.380 nan 0.000 0.454 293 A N 0.196 123.051 122.820 0.058 0.000 2.081 293 A HA 0.135 4.458 4.320 0.005 0.000 0.214 293 A C 1.939 179.570 177.584 0.078 0.000 1.158 293 A CA 0.129 52.217 52.037 0.085 0.000 0.724 293 A CB -0.156 18.905 19.000 0.101 0.000 0.826 293 A HN 0.141 nan 8.150 nan 0.000 0.463 294 L N -0.609 120.652 121.223 0.063 0.000 2.622 294 L HA -0.093 4.249 4.340 0.005 0.000 0.233 294 L C 2.233 179.097 176.870 -0.010 0.000 1.156 294 L CA 0.777 55.642 54.840 0.042 0.000 0.866 294 L CB -0.596 41.457 42.059 -0.010 0.000 0.980 294 L HN 0.593 nan 8.230 nan 0.000 0.448 295 H N 0.625 119.642 119.070 -0.088 0.000 2.333 295 H HA -0.060 4.498 4.556 0.004 0.000 0.302 295 H C 2.067 177.321 175.328 -0.124 0.000 1.075 295 H CA 1.161 57.151 56.048 -0.097 0.000 1.348 295 H CB 0.403 30.125 29.762 -0.067 0.000 1.393 295 H HN 0.219 nan 8.280 nan 0.000 0.509 296 R N -0.159 120.133 120.500 -0.347 0.000 2.092 296 R HA -0.052 4.291 4.340 0.005 0.000 0.231 296 R C -0.689 175.231 176.300 -0.633 0.000 1.119 296 R CA 0.959 56.692 56.100 -0.612 0.000 0.970 296 R CB -1.510 28.283 30.300 -0.846 0.000 0.864 296 R HN 0.477 nan 8.270 nan 0.000 0.440 297 P HA -0.075 nan 4.420 nan 0.000 0.218 297 P C 0.943 178.445 177.300 0.337 0.000 1.149 297 P CA 1.261 64.374 63.100 0.021 0.000 0.817 297 P CB -0.008 31.855 31.700 0.271 0.000 0.785 298 K N -0.743 119.762 120.400 0.175 0.000 2.116 298 K HA -0.024 4.299 4.320 0.005 0.000 0.203 298 K C 2.353 179.038 176.600 0.142 0.000 1.052 298 K CA 0.578 56.959 56.287 0.156 0.000 0.952 298 K CB -0.158 32.246 32.500 -0.159 0.000 0.729 298 K HN -0.080 nan 8.250 nan 0.000 0.446 299 R N 0.383 120.854 120.500 -0.049 0.000 2.081 299 R HA -0.128 4.215 4.340 0.005 0.000 0.235 299 R C 2.097 178.463 176.300 0.111 0.000 1.131 299 R CA 1.313 57.381 56.100 -0.053 0.000 0.960 299 R CB -0.398 29.775 30.300 -0.213 0.000 0.856 299 R HN 0.198 nan 8.270 nan 0.000 0.436 300 F N -0.016 119.965 119.950 0.052 0.000 2.069 300 F HA -0.248 4.283 4.527 0.006 0.000 0.298 300 F C 2.048 177.967 175.800 0.199 0.000 1.113 300 F CA 1.706 59.785 58.000 0.132 0.000 1.214 300 F CB -0.498 38.611 39.000 0.181 0.000 0.978 300 F HN -0.016 nan 8.300 nan 0.000 0.474 301 F N 0.348 120.563 119.950 0.443 0.000 2.451 301 F HA 0.010 4.540 4.527 0.006 0.000 0.299 301 F C 2.234 178.123 175.800 0.149 0.000 1.101 301 F CA 0.812 59.011 58.000 0.331 0.000 1.436 301 F CB -0.375 38.870 39.000 0.409 0.000 1.074 301 F HN 0.050 nan 8.300 nan 0.000 0.553 302 G N -0.707 108.183 108.800 0.150 0.000 2.511 302 G HA2 -0.113 3.850 3.960 0.005 0.000 0.217 302 G HA3 -0.113 3.850 3.960 0.005 0.000 0.217 302 G C 1.728 176.595 174.900 -0.055 0.000 1.133 302 G CA 0.519 45.633 45.100 0.022 0.000 0.792 302 G HN 0.420 nan 8.290 nan 0.000 0.539 303 A N 0.683 123.448 122.820 -0.092 0.000 2.067 303 A HA 0.504 4.827 4.320 0.005 0.000 0.219 303 A C 1.820 179.305 177.584 -0.164 0.000 1.158 303 A CA 1.037 52.983 52.037 -0.153 0.000 0.661 303 A CB -0.449 18.410 19.000 -0.234 0.000 0.801 303 A HN 0.802 nan 8.150 nan 0.000 0.452 304 A N 1.105 123.812 122.820 -0.188 0.000 2.505 304 A HA 0.464 4.786 4.320 0.005 0.000 0.271 304 A C 0.618 178.121 177.584 -0.134 0.000 1.112 304 A CA 0.274 52.192 52.037 -0.199 0.000 0.781 304 A CB -0.383 18.434 19.000 -0.303 0.000 1.059 304 A HN 0.773 nan 8.150 nan 0.000 0.508 305 R N 1.457 121.896 120.500 -0.101 0.000 2.690 305 R HA 0.383 4.726 4.340 0.005 0.000 0.269 305 R C -1.374 174.913 176.300 -0.023 0.000 1.037 305 R CA -0.903 55.177 56.100 -0.034 0.000 0.877 305 R CB 0.715 30.991 30.300 -0.040 0.000 1.255 305 R HN 0.492 nan 8.270 nan 0.000 0.467 306 N N 0.368 119.092 118.700 0.040 0.000 2.479 306 N HA 0.323 5.066 4.740 0.005 0.000 0.285 306 N C -1.159 174.350 175.510 -0.001 0.000 1.075 306 N CA -0.423 52.642 53.050 0.024 0.000 0.967 306 N CB 1.770 40.299 38.487 0.069 0.000 1.137 306 N HN 0.425 nan 8.380 nan 0.000 0.472 307 V N 3.422 123.328 119.914 -0.015 0.000 2.394 307 V HA 0.138 4.261 4.120 0.005 0.000 0.282 307 V C 1.418 177.506 176.094 -0.010 0.000 1.031 307 V CA -0.422 61.868 62.300 -0.017 0.000 0.881 307 V CB 1.225 33.033 31.823 -0.026 0.000 0.982 307 V HN 0.849 nan 8.190 nan 0.000 0.451 308 E N 3.761 123.956 120.200 -0.008 0.000 2.051 308 E HA -0.198 4.155 4.350 0.005 0.000 0.192 308 E C 1.680 178.276 176.600 -0.006 0.000 0.991 308 E CA 1.514 57.910 56.400 -0.007 0.000 0.799 308 E CB 0.258 29.954 29.700 -0.007 0.000 0.748 308 E HN 0.853 nan 8.360 nan 0.000 0.449 309 E N 0.006 120.203 120.200 -0.006 0.000 2.418 309 E HA 0.035 4.388 4.350 0.005 0.000 0.197 309 E C 0.660 177.257 176.600 -0.004 0.000 1.026 309 E CA 0.855 57.252 56.400 -0.004 0.000 0.862 309 E CB 0.454 30.153 29.700 -0.002 0.000 0.799 309 E HN 0.250 nan 8.360 nan 0.000 0.518 310 G N -0.534 108.262 108.800 -0.006 0.000 2.397 310 G HA2 0.394 4.357 3.960 0.005 0.000 0.453 310 G HA3 0.394 4.357 3.960 0.005 0.000 0.453 310 G C 0.010 174.906 174.900 -0.006 0.000 1.579 310 G CA -0.146 44.952 45.100 -0.005 0.000 0.906 310 G HN 0.678 nan 8.290 nan 0.000 0.675 311 G N -0.347 108.448 108.800 -0.009 0.000 2.698 311 G HA2 0.507 4.469 3.960 0.005 0.000 0.225 311 G HA3 0.507 4.469 3.960 0.005 0.000 0.225 311 G C 0.184 175.067 174.900 -0.029 0.000 1.345 311 G CA 0.769 45.859 45.100 -0.015 0.000 0.871 311 G HN 3.020 nan 8.290 nan 0.000 0.540 312 S N -2.091 113.584 115.700 -0.042 0.000 2.611 312 S HA 0.707 5.180 4.470 0.005 0.000 0.270 312 S C -1.602 172.951 174.600 -0.077 0.000 1.131 312 S CA -0.049 58.116 58.200 -0.058 0.000 0.826 312 S CB 1.921 65.085 63.200 -0.060 0.000 1.095 312 S HN 2.331 nan 8.310 nan 0.000 0.461 313 L N 1.677 122.842 121.223 -0.098 0.000 2.446 313 L HA 0.766 5.109 4.340 0.005 0.000 0.268 313 L C -0.435 176.354 176.870 -0.136 0.000 0.975 313 L CA 0.223 54.994 54.840 -0.115 0.000 0.848 313 L CB 1.686 43.661 42.059 -0.139 0.000 1.225 313 L HN 1.097 nan 8.230 nan 0.000 0.410 314 T N 5.860 120.337 114.554 -0.129 0.000 2.794 314 T HA 0.725 5.078 4.350 0.005 0.000 0.280 314 T C -0.487 174.157 174.700 -0.094 0.000 0.987 314 T CA -0.316 61.694 62.100 -0.150 0.000 0.993 314 T CB 0.377 69.144 68.868 -0.169 0.000 0.939 314 T HN 0.478 nan 8.240 nan 0.000 0.449 315 I N 6.115 126.629 120.570 -0.094 0.000 2.420 315 I HA 0.405 4.578 4.170 0.005 0.000 0.282 315 I C -0.430 175.738 176.117 0.086 0.000 1.019 315 I CA -0.711 60.605 61.300 0.027 0.000 1.130 315 I CB 1.545 39.597 38.000 0.086 0.000 1.262 315 I HN 0.590 nan 8.210 nan 0.000 0.454 316 I N 6.169 126.804 120.570 0.107 0.000 2.310 316 I HA 0.505 4.678 4.170 0.005 0.000 0.287 316 I C 0.466 176.678 176.117 0.158 0.000 1.073 316 I CA -0.129 61.247 61.300 0.127 0.000 1.216 316 I CB 0.844 38.882 38.000 0.063 0.000 1.415 316 I HN 0.578 nan 8.210 nan 0.000 0.480 317 A N 4.413 127.373 122.820 0.233 0.000 2.324 317 A HA 0.746 5.069 4.320 0.005 0.000 0.330 317 A C 0.055 177.641 177.584 0.004 0.000 1.165 317 A CA -0.446 51.658 52.037 0.110 0.000 0.813 317 A CB 0.864 19.916 19.000 0.087 0.000 1.197 317 A HN 0.535 nan 8.150 nan 0.000 0.484 318 T N 1.821 116.346 114.554 -0.049 0.000 2.856 318 T HA 0.541 4.894 4.350 0.005 0.000 0.292 318 T C 0.213 174.840 174.700 -0.122 0.000 0.980 318 T CA 0.294 62.354 62.100 -0.066 0.000 1.091 318 T CB 1.164 70.000 68.868 -0.052 0.000 0.936 318 T HN 1.005 nan 8.240 nan 0.000 0.503 319 A N 4.137 126.900 122.820 -0.095 0.000 2.258 319 A HA 0.638 4.961 4.320 0.005 0.000 0.316 319 A C -0.110 177.423 177.584 -0.086 0.000 1.279 319 A CA -0.702 51.285 52.037 -0.083 0.000 0.876 319 A CB 0.119 19.154 19.000 0.058 0.000 1.170 319 A HN 0.862 nan 8.150 nan 0.000 0.520 320 L N 3.213 124.378 121.223 -0.096 0.000 2.331 320 L HA 0.529 4.872 4.340 0.005 0.000 0.278 320 L C -0.014 176.784 176.870 -0.120 0.000 1.106 320 L CA 0.088 54.868 54.840 -0.100 0.000 0.824 320 L CB 0.832 42.839 42.059 -0.087 0.000 1.142 320 L HN 0.731 nan 8.230 nan 0.000 0.443 321 I N 2.127 122.606 120.570 -0.150 0.000 2.994 321 I HA 0.291 4.464 4.170 0.005 0.000 0.306 321 I C -0.918 175.123 176.117 -0.126 0.000 1.195 321 I CA -0.291 60.895 61.300 -0.190 0.000 1.001 321 I CB 1.965 39.738 38.000 -0.378 0.000 1.244 321 I HN 0.705 nan 8.210 nan 0.000 0.437 322 D N 3.316 123.654 120.400 -0.104 0.000 2.800 322 D HA -0.173 4.470 4.640 0.005 0.000 0.232 322 D C 0.979 177.248 176.300 -0.052 0.000 1.137 322 D CA 1.158 55.117 54.000 -0.068 0.000 0.718 322 D CB -1.478 39.284 40.800 -0.065 0.000 1.084 322 D HN 0.850 nan 8.370 nan 0.000 0.432 323 T N -3.979 110.545 114.554 -0.050 0.000 3.035 323 T HA 0.349 4.702 4.350 0.005 0.000 0.259 323 T C 1.768 176.449 174.700 -0.032 0.000 1.078 323 T CA 1.316 63.391 62.100 -0.042 0.000 1.132 323 T CB 0.864 69.705 68.868 -0.044 0.000 0.900 323 T HN 0.792 nan 8.240 nan 0.000 0.480 324 G N 0.382 109.166 108.800 -0.026 0.000 2.211 324 G HA2 -0.149 3.814 3.960 0.005 0.000 0.201 324 G HA3 -0.149 3.814 3.960 0.005 0.000 0.201 324 G C 0.144 175.036 174.900 -0.013 0.000 0.997 324 G CA 0.061 45.150 45.100 -0.018 0.000 0.652 324 G HN 0.820 nan 8.290 nan 0.000 0.500 325 S N 0.243 115.935 115.700 -0.013 0.000 2.433 325 S HA 0.567 5.040 4.470 0.005 0.000 0.310 325 S C 1.396 175.997 174.600 0.001 0.000 1.097 325 S CA -0.272 57.925 58.200 -0.006 0.000 1.103 325 S CB 1.039 64.234 63.200 -0.008 0.000 0.992 325 S HN 0.289 nan 8.310 nan 0.000 0.469 326 K N 3.812 124.217 120.400 0.008 0.000 2.283 326 K HA -0.099 4.224 4.320 0.005 0.000 0.202 326 K C 1.940 178.556 176.600 0.027 0.000 1.048 326 K CA 0.904 57.201 56.287 0.017 0.000 0.948 326 K CB -0.146 32.365 32.500 0.018 0.000 0.742 326 K HN 0.703 nan 8.250 nan 0.000 0.458 327 M N 1.458 121.072 119.600 0.024 0.000 2.080 327 M HA -0.219 4.263 4.480 0.005 0.000 0.260 327 M C 0.985 177.308 176.300 0.039 0.000 1.068 327 M CA 1.853 57.172 55.300 0.032 0.000 1.109 327 M CB -0.055 32.560 32.600 0.025 0.000 1.342 327 M HN 0.011 nan 8.290 nan 0.000 0.405 328 D N 0.391 120.804 120.400 0.022 0.000 2.190 328 D HA -0.181 4.462 4.640 0.005 0.000 0.200 328 D C 1.954 178.284 176.300 0.049 0.000 0.992 328 D CA 1.161 55.172 54.000 0.017 0.000 0.854 328 D CB -0.336 40.456 40.800 -0.013 0.000 0.936 328 D HN 0.492 nan 8.370 nan 0.000 0.462 329 E N 0.369 120.601 120.200 0.053 0.000 2.072 329 E HA -0.079 4.274 4.350 0.005 0.000 0.191 329 E C 2.496 179.185 176.600 0.148 0.000 0.985 329 E CA 0.290 56.745 56.400 0.092 0.000 0.801 329 E CB -0.168 29.569 29.700 0.062 0.000 0.750 329 E HN 0.165 nan 8.360 nan 0.000 0.452 330 V N 2.226 122.203 119.914 0.104 0.000 2.343 330 V HA -0.246 3.877 4.120 0.005 0.000 0.247 330 V C 2.431 178.603 176.094 0.129 0.000 1.051 330 V CA 1.177 63.536 62.300 0.099 0.000 1.036 330 V CB -0.508 31.356 31.823 0.069 0.000 0.654 330 V HN 0.202 nan 8.190 nan 0.000 0.451 331 I N -0.295 120.362 120.570 0.146 0.000 2.194 331 I HA -0.301 3.872 4.170 0.005 0.000 0.246 331 I C 2.424 178.708 176.117 0.279 0.000 1.093 331 I CA 2.210 63.635 61.300 0.209 0.000 1.355 331 I CB -1.339 36.730 38.000 0.115 0.000 1.046 331 I HN 0.424 nan 8.210 nan 0.000 0.413 332 Y N 2.228 122.577 120.300 0.081 0.000 2.163 332 Y HA -0.188 4.365 4.550 0.004 0.000 0.288 332 Y C 2.614 178.574 175.900 0.101 0.000 1.136 332 Y CA 1.640 59.780 58.100 0.066 0.000 1.147 332 Y CB -0.221 38.248 38.460 0.014 0.000 0.987 332 Y HN 0.156 nan 8.280 nan 0.000 0.509 333 E N 0.181 120.430 120.200 0.081 0.000 2.171 333 E HA -0.214 4.138 4.350 0.005 0.000 0.197 333 E C 1.933 178.492 176.600 -0.067 0.000 0.997 333 E CA 1.484 57.877 56.400 -0.013 0.000 0.810 333 E CB -0.033 29.706 29.700 0.065 0.000 0.738 333 E HN 0.648 nan 8.360 nan 0.000 0.467 334 E N -0.089 120.098 120.200 -0.022 0.000 2.033 334 E HA -0.071 4.282 4.350 0.005 0.000 0.189 334 E C 1.889 178.373 176.600 -0.193 0.000 0.979 334 E CA 0.602 56.934 56.400 -0.112 0.000 0.802 334 E CB -0.359 29.250 29.700 -0.151 0.000 0.763 334 E HN 0.272 nan 8.360 nan 0.000 0.449 335 F N 1.445 121.309 119.950 -0.145 0.000 2.771 335 F HA 0.039 4.569 4.527 0.004 0.000 0.299 335 F C 1.240 176.940 175.800 -0.165 0.000 1.177 335 F CA 0.256 58.166 58.000 -0.149 0.000 1.450 335 F CB -0.107 38.737 39.000 -0.260 0.000 1.114 335 F HN -0.267 nan 8.300 nan 0.000 0.587 336 K N 0.555 120.871 120.400 -0.139 0.000 2.395 336 K HA 0.248 4.571 4.320 0.005 0.000 0.283 336 K C 1.173 177.738 176.600 -0.058 0.000 1.068 336 K CA 0.930 57.090 56.287 -0.213 0.000 1.039 336 K CB -0.256 32.044 32.500 -0.333 0.000 0.924 336 K HN 0.400 nan 8.250 nan 0.000 0.468 337 G N 2.255 111.062 108.800 0.012 0.000 2.234 337 G HA2 -0.353 3.610 3.960 0.005 0.000 0.235 337 G HA3 -0.353 3.610 3.960 0.005 0.000 0.235 337 G C 0.862 175.811 174.900 0.080 0.000 0.997 337 G CA 0.562 45.689 45.100 0.045 0.000 0.623 337 G HN 0.711 nan 8.290 nan 0.000 0.514 338 T N -0.596 114.030 114.554 0.119 0.000 2.995 338 T HA 0.394 4.747 4.350 0.005 0.000 0.269 338 T C 1.485 176.324 174.700 0.231 0.000 1.091 338 T CA 1.541 63.743 62.100 0.171 0.000 1.128 338 T CB 0.105 69.104 68.868 0.218 0.000 0.891 338 T HN 1.518 nan 8.240 nan 0.000 0.492 339 G N 1.654 110.632 108.800 0.297 0.000 2.400 339 G HA2 0.424 4.387 3.960 0.005 0.000 0.301 339 G HA3 0.424 4.387 3.960 0.005 0.000 0.301 339 G C 0.376 175.357 174.900 0.135 0.000 1.154 339 G CA -0.917 44.325 45.100 0.235 0.000 0.852 339 G HN 0.528 nan 8.290 nan 0.000 0.511 340 N N 1.188 119.948 118.700 0.100 0.000 2.327 340 N HA 0.109 4.852 4.740 0.005 0.000 0.231 340 N C 0.129 175.718 175.510 0.132 0.000 1.130 340 N CA -0.097 53.022 53.050 0.114 0.000 0.845 340 N CB 0.632 39.199 38.487 0.135 0.000 1.073 340 N HN 0.404 nan 8.380 nan 0.000 0.496 341 M N 1.497 121.170 119.600 0.121 0.000 2.366 341 M HA 0.075 4.558 4.480 0.005 0.000 0.287 341 M C -2.322 174.050 176.300 0.119 0.000 1.083 341 M CA -0.104 55.262 55.300 0.109 0.000 0.934 341 M CB 2.503 35.157 32.600 0.089 0.000 1.852 341 M HN 0.224 nan 8.290 nan 0.000 0.502 342 E N 4.802 125.075 120.200 0.121 0.000 2.293 342 E HA 0.717 5.070 4.350 0.005 0.000 0.270 342 E C -2.107 174.572 176.600 0.132 0.000 0.879 342 E CA -1.017 55.455 56.400 0.121 0.000 0.756 342 E CB 3.437 33.241 29.700 0.173 0.000 1.208 342 E HN 0.746 nan 8.360 nan 0.000 0.428 343 L N 2.605 123.871 121.223 0.072 0.000 2.441 343 L HA 0.438 4.781 4.340 0.005 0.000 0.270 343 L C -1.726 175.173 176.870 0.047 0.000 0.973 343 L CA -0.557 54.348 54.840 0.108 0.000 0.842 343 L CB 1.386 43.486 42.059 0.068 0.000 1.239 343 L HN 0.637 nan 8.230 nan 0.000 0.406 344 H N 4.859 123.953 119.070 0.040 0.000 2.473 344 H HA 0.548 5.106 4.556 0.005 0.000 0.327 344 H C -0.739 174.608 175.328 0.031 0.000 1.105 344 H CA -0.192 55.878 56.048 0.038 0.000 1.280 344 H CB 1.445 31.229 29.762 0.037 0.000 1.450 344 H HN 0.466 nan 8.280 nan 0.000 0.492 345 L N 1.782 123.068 121.223 0.104 0.000 2.307 345 L HA 0.334 4.676 4.340 0.005 0.000 0.284 345 L C 0.434 177.344 176.870 0.067 0.000 1.023 345 L CA -0.675 54.210 54.840 0.075 0.000 0.810 345 L CB 1.619 43.700 42.059 0.037 0.000 1.231 345 L HN 0.511 nan 8.230 nan 0.000 0.423 346 S N 1.994 117.734 115.700 0.067 0.000 2.554 346 S HA 0.237 4.710 4.470 0.005 0.000 0.278 346 S C 0.982 175.602 174.600 0.032 0.000 1.242 346 S CA -0.508 57.722 58.200 0.049 0.000 1.051 346 S CB 1.209 64.439 63.200 0.050 0.000 0.986 346 S HN 0.711 nan 8.310 nan 0.000 0.502 347 R N 2.279 122.790 120.500 0.018 0.000 2.189 347 R HA 0.049 4.392 4.340 0.005 0.000 0.218 347 R C 1.252 177.561 176.300 0.014 0.000 1.074 347 R CA 1.044 57.150 56.100 0.010 0.000 0.991 347 R CB 0.023 30.322 30.300 -0.001 0.000 0.883 347 R HN 0.461 nan 8.270 nan 0.000 0.457 348 K N 0.113 120.523 120.400 0.017 0.000 2.168 348 K HA 0.075 4.398 4.320 0.005 0.000 0.201 348 K C 1.932 178.544 176.600 0.019 0.000 1.049 348 K CA 0.713 57.009 56.287 0.015 0.000 0.974 348 K CB -0.011 32.496 32.500 0.012 0.000 0.792 348 K HN 0.215 nan 8.250 nan 0.000 0.463 349 I N 1.437 122.025 120.570 0.030 0.000 2.567 349 I HA -0.231 3.941 4.170 0.005 0.000 0.257 349 I C 2.248 178.389 176.117 0.041 0.000 1.184 349 I CA 0.998 62.321 61.300 0.037 0.000 1.451 349 I CB -0.267 37.767 38.000 0.056 0.000 1.089 349 I HN 0.025 nan 8.210 nan 0.000 0.441 350 A N 0.476 123.321 122.820 0.043 0.000 1.881 350 A HA -0.026 4.297 4.320 0.005 0.000 0.210 350 A C 1.979 179.583 177.584 0.034 0.000 1.239 350 A CA 0.451 52.520 52.037 0.053 0.000 0.629 350 A CB -0.358 18.674 19.000 0.054 0.000 0.906 350 A HN 0.305 nan 8.150 nan 0.000 0.460 351 E N -0.259 119.954 120.200 0.021 0.000 2.505 351 E HA -0.006 4.347 4.350 0.005 0.000 0.197 351 E C 0.680 177.281 176.600 0.001 0.000 1.111 351 E CA 0.193 56.600 56.400 0.012 0.000 0.887 351 E CB -0.037 29.668 29.700 0.007 0.000 0.913 351 E HN 0.404 nan 8.360 nan 0.000 0.517 352 K N 0.769 121.167 120.400 -0.004 0.000 2.618 352 K HA 0.102 4.425 4.320 0.005 0.000 0.207 352 K C -0.470 176.104 176.600 -0.044 0.000 1.058 352 K CA -0.254 56.022 56.287 -0.019 0.000 1.086 352 K CB 0.388 32.879 32.500 -0.016 0.000 0.827 352 K HN -0.091 nan 8.250 nan 0.000 0.481 353 R N -0.201 120.274 120.500 -0.042 0.000 3.264 353 R HA -0.132 4.211 4.340 0.005 0.000 0.251 353 R C -1.247 174.931 176.300 -0.203 0.000 0.971 353 R CA 0.448 56.493 56.100 -0.092 0.000 0.658 353 R CB -2.379 27.866 30.300 -0.092 0.000 1.095 353 R HN 0.013 nan 8.270 nan 0.000 0.443 354 V N 2.334 122.166 119.914 -0.137 0.000 2.531 354 V HA 0.452 4.575 4.120 0.005 0.000 0.301 354 V C 0.798 176.892 176.094 0.000 0.000 1.034 354 V CA -0.792 61.408 62.300 -0.166 0.000 0.865 354 V CB 1.777 33.562 31.823 -0.064 0.000 0.995 354 V HN 0.045 nan 8.190 nan 0.000 0.424 355 F N 4.274 124.235 119.950 0.018 0.000 2.228 355 F HA 0.330 4.860 4.527 0.004 0.000 0.280 355 F C -1.421 174.396 175.800 0.029 0.000 1.235 355 F CA -1.935 56.076 58.000 0.019 0.000 1.235 355 F CB -0.762 38.246 39.000 0.014 0.000 1.506 355 F HN 0.331 nan 8.300 nan 0.000 0.502 356 P HA -0.151 nan 4.420 nan 0.000 0.238 356 P C -0.463 176.918 177.300 0.136 0.000 1.066 356 P CA 0.577 63.765 63.100 0.146 0.000 0.836 356 P CB -0.699 31.071 31.700 0.117 0.000 0.743 357 A N 4.805 127.696 122.820 0.117 0.000 2.190 357 A HA 0.019 4.341 4.320 0.005 0.000 0.226 357 A C 0.954 178.597 177.584 0.098 0.000 1.402 357 A CA -0.127 51.969 52.037 0.098 0.000 1.288 357 A CB -1.166 17.881 19.000 0.079 0.000 0.833 357 A HN 0.533 nan 8.150 nan 0.000 0.564 358 I N 0.812 121.452 120.570 0.116 0.000 2.379 358 I HA 0.017 4.190 4.170 0.005 0.000 0.290 358 I C 0.269 176.472 176.117 0.144 0.000 1.063 358 I CA -0.280 61.098 61.300 0.130 0.000 1.351 358 I CB 0.704 38.792 38.000 0.147 0.000 1.410 358 I HN 0.208 nan 8.210 nan 0.000 0.505 359 D N 6.555 127.031 120.400 0.128 0.000 2.383 359 D HA -0.092 4.551 4.640 0.005 0.000 0.245 359 D C 0.810 177.178 176.300 0.114 0.000 1.263 359 D CA 0.186 54.252 54.000 0.110 0.000 0.936 359 D CB 0.426 41.270 40.800 0.074 0.000 1.053 359 D HN 0.483 nan 8.370 nan 0.000 0.507 360 Y N 5.240 125.562 120.300 0.035 0.000 2.081 360 Y HA -0.311 4.242 4.550 0.005 0.000 0.280 360 Y C 1.859 177.759 175.900 -0.001 0.000 1.163 360 Y CA 1.808 59.930 58.100 0.037 0.000 1.135 360 Y CB -0.026 38.465 38.460 0.051 0.000 0.970 360 Y HN 0.429 nan 8.280 nan 0.000 0.498 361 N N 0.266 119.006 118.700 0.066 0.000 2.149 361 N HA -0.189 4.554 4.740 0.005 0.000 0.188 361 N C 1.871 177.273 175.510 -0.180 0.000 1.019 361 N CA 1.730 54.723 53.050 -0.096 0.000 0.857 361 N CB -0.361 38.035 38.487 -0.152 0.000 0.997 361 N HN 0.485 nan 8.380 nan 0.000 0.426 362 R N 0.495 120.882 120.500 -0.187 0.000 2.075 362 R HA 0.124 4.466 4.340 0.005 0.000 0.226 362 R C 0.642 176.807 176.300 -0.225 0.000 1.114 362 R CA 0.320 56.217 56.100 -0.338 0.000 0.972 362 R CB -0.037 29.901 30.300 -0.604 0.000 0.869 362 R HN 0.010 nan 8.270 nan 0.000 0.437 363 S N -0.132 115.517 115.700 -0.085 0.000 2.562 363 S HA 0.459 4.932 4.470 0.005 0.000 0.281 363 S C 0.274 174.827 174.600 -0.077 0.000 1.333 363 S CA 0.015 58.227 58.200 0.020 0.000 1.052 363 S CB 1.604 64.801 63.200 -0.005 0.000 0.884 363 S HN 0.505 nan 8.310 nan 0.000 0.506 364 G N 0.312 109.115 108.800 0.005 0.000 2.368 364 G HA2 0.490 4.453 3.960 0.005 0.000 0.293 364 G HA3 0.490 4.453 3.960 0.005 0.000 0.293 364 G C -1.330 173.598 174.900 0.047 0.000 1.467 364 G CA -0.564 44.535 45.100 -0.002 0.000 0.804 364 G HN 0.698 nan 8.290 nan 0.000 0.535 365 T N -0.823 113.761 114.554 0.050 0.000 2.876 365 T HA 0.645 4.998 4.350 0.005 0.000 0.289 365 T C -0.092 174.648 174.700 0.066 0.000 1.014 365 T CA -0.586 61.555 62.100 0.068 0.000 0.986 365 T CB 1.486 70.396 68.868 0.070 0.000 1.021 365 T HN 0.682 nan 8.240 nan 0.000 0.458 366 R N 2.853 123.393 120.500 0.067 0.000 2.438 366 R HA 0.272 4.615 4.340 0.005 0.000 0.287 366 R C -0.090 176.215 176.300 0.009 0.000 1.077 366 R CA -0.203 55.922 56.100 0.042 0.000 1.034 366 R CB 0.227 30.547 30.300 0.033 0.000 0.993 366 R HN 0.655 nan 8.270 nan 0.000 0.459 367 K N 2.836 123.239 120.400 0.006 0.000 3.619 367 K HA -0.213 4.109 4.320 0.005 0.000 0.275 367 K C -0.063 176.525 176.600 -0.021 0.000 0.993 367 K CA 1.120 57.395 56.287 -0.019 0.000 0.787 367 K CB -1.011 31.447 32.500 -0.070 0.000 1.431 367 K HN 0.839 nan 8.250 nan 0.000 0.451 368 E N 0.812 121.009 120.200 -0.005 0.000 2.204 368 E HA -0.203 4.150 4.350 0.005 0.000 0.194 368 E C 1.837 178.390 176.600 -0.078 0.000 0.989 368 E CA 1.271 57.652 56.400 -0.032 0.000 0.824 368 E CB 0.111 29.788 29.700 -0.039 0.000 0.756 368 E HN 0.617 nan 8.360 nan 0.000 0.477 369 E N 1.254 121.399 120.200 -0.092 0.000 2.118 369 E HA -0.217 4.136 4.350 0.005 0.000 0.195 369 E C 1.962 178.513 176.600 -0.083 0.000 0.992 369 E CA 1.058 57.387 56.400 -0.119 0.000 0.804 369 E CB -0.338 29.304 29.700 -0.097 0.000 0.741 369 E HN 0.249 nan 8.360 nan 0.000 0.458 370 L N 0.400 121.588 121.223 -0.060 0.000 2.376 370 L HA 0.014 4.357 4.340 0.005 0.000 0.219 370 L C 2.410 179.261 176.870 -0.032 0.000 1.133 370 L CA 0.762 55.574 54.840 -0.047 0.000 0.816 370 L CB -0.152 41.877 42.059 -0.051 0.000 0.933 370 L HN 0.081 nan 8.230 nan 0.000 0.449 371 L N -1.985 119.221 121.223 -0.028 0.000 2.567 371 L HA 0.119 4.462 4.340 0.005 0.000 0.225 371 L C -0.042 176.814 176.870 -0.022 0.000 1.119 371 L CA 0.332 55.167 54.840 -0.008 0.000 0.871 371 L CB 0.070 42.137 42.059 0.014 0.000 1.036 371 L HN 0.069 nan 8.230 nan 0.000 0.459 372 T N -0.803 113.721 114.554 -0.050 0.000 3.295 372 T HA 0.178 4.531 4.350 0.005 0.000 0.331 372 T C -0.201 174.445 174.700 -0.090 0.000 1.142 372 T CA -0.693 61.369 62.100 -0.064 0.000 1.078 372 T CB 1.525 70.345 68.868 -0.081 0.000 1.150 372 T HN 0.071 nan 8.240 nan 0.000 0.465 373 T N 1.838 116.350 114.554 -0.070 0.000 2.903 373 T HA 0.107 4.460 4.350 0.005 0.000 0.314 373 T C 1.499 176.129 174.700 -0.116 0.000 1.078 373 T CA -0.228 61.827 62.100 -0.075 0.000 1.114 373 T CB 0.651 69.492 68.868 -0.046 0.000 0.987 373 T HN 0.598 nan 8.240 nan 0.000 0.548 374 Q N 1.323 121.052 119.800 -0.118 0.000 2.112 374 Q HA -0.155 4.188 4.340 0.005 0.000 0.206 374 Q C 2.192 178.098 176.000 -0.158 0.000 0.987 374 Q CA 2.034 57.745 55.803 -0.154 0.000 0.858 374 Q CB -0.483 28.189 28.738 -0.109 0.000 0.905 374 Q HN 0.865 nan 8.270 nan 0.000 0.420 375 E N 0.696 120.825 120.200 -0.118 0.000 2.118 375 E HA -0.184 4.169 4.350 0.005 0.000 0.195 375 E C 1.813 178.322 176.600 -0.152 0.000 0.992 375 E CA 1.207 57.528 56.400 -0.132 0.000 0.804 375 E CB -0.042 29.612 29.700 -0.077 0.000 0.741 375 E HN 0.328 nan 8.360 nan 0.000 0.458 376 E N -0.122 120.011 120.200 -0.112 0.000 2.385 376 E HA -0.051 4.302 4.350 0.005 0.000 0.194 376 E C 1.666 178.186 176.600 -0.133 0.000 1.013 376 E CA 0.096 56.441 56.400 -0.090 0.000 0.866 376 E CB 0.255 29.931 29.700 -0.041 0.000 0.832 376 E HN 0.188 nan 8.360 nan 0.000 0.500 377 L N 0.835 121.937 121.223 -0.203 0.000 2.121 377 L HA -0.042 4.301 4.340 0.005 0.000 0.200 377 L C 2.239 178.874 176.870 -0.392 0.000 1.077 377 L CA 1.362 56.008 54.840 -0.323 0.000 0.766 377 L CB -0.187 41.619 42.059 -0.423 0.000 0.931 377 L HN -0.034 nan 8.230 nan 0.000 0.452 378 Q N -0.364 119.234 119.800 -0.336 0.000 2.297 378 Q HA -0.225 4.118 4.340 0.005 0.000 0.208 378 Q C 1.981 177.916 176.000 -0.109 0.000 0.981 378 Q CA 0.995 56.700 55.803 -0.162 0.000 0.876 378 Q CB -0.201 28.479 28.738 -0.096 0.000 0.921 378 Q HN 0.294 nan 8.270 nan 0.000 0.446 379 K N 0.828 121.104 120.400 -0.207 0.000 2.152 379 K HA -0.108 4.215 4.320 0.005 0.000 0.206 379 K C 1.701 178.293 176.600 -0.014 0.000 1.048 379 K CA 1.290 57.451 56.287 -0.210 0.000 0.933 379 K CB 0.014 32.397 32.500 -0.194 0.000 0.721 379 K HN 0.314 nan 8.250 nan 0.000 0.447 380 M N -1.672 117.935 119.600 0.011 0.000 2.476 380 M HA -0.088 4.394 4.480 0.005 0.000 0.262 380 M C 1.556 178.022 176.300 0.277 0.000 1.111 380 M CA 0.536 55.912 55.300 0.127 0.000 1.127 380 M CB -0.112 32.538 32.600 0.083 0.000 1.376 380 M HN 0.086 nan 8.290 nan 0.000 0.465 381 W N 1.163 122.490 121.300 0.045 0.000 2.407 381 W HA -0.041 4.622 4.660 0.004 0.000 0.305 381 W C 2.087 178.647 176.519 0.069 0.000 1.196 381 W CA 0.641 58.018 57.345 0.055 0.000 1.311 381 W CB -0.583 28.890 29.460 0.021 0.000 1.135 381 W HN 0.063 nan 8.180 nan 0.000 0.514 382 I N 0.042 120.782 120.570 0.283 0.000 2.286 382 I HA -0.252 3.921 4.170 0.005 0.000 0.248 382 I C 2.353 178.593 176.117 0.204 0.000 1.115 382 I CA 1.156 62.575 61.300 0.199 0.000 1.392 382 I CB -1.750 36.357 38.000 0.179 0.000 1.065 382 I HN 0.003 nan 8.210 nan 0.000 0.418 383 L N 0.683 122.038 121.223 0.219 0.000 2.017 383 L HA -0.195 4.148 4.340 0.005 0.000 0.208 383 L C 2.879 179.879 176.870 0.217 0.000 1.073 383 L CA 1.455 56.417 54.840 0.203 0.000 0.745 383 L CB -0.252 41.916 42.059 0.182 0.000 0.894 383 L HN 0.060 nan 8.230 nan 0.000 0.432 384 R N -0.349 120.325 120.500 0.290 0.000 2.081 384 R HA -0.202 4.141 4.340 0.005 0.000 0.235 384 R C 2.397 178.854 176.300 0.260 0.000 1.131 384 R CA 1.704 58.007 56.100 0.338 0.000 0.960 384 R CB -0.200 30.321 30.300 0.367 0.000 0.856 384 R HN 0.293 nan 8.270 nan 0.000 0.436 385 K N 0.392 120.908 120.400 0.194 0.000 2.057 385 K HA -0.169 4.154 4.320 0.005 0.000 0.207 385 K C 1.877 178.551 176.600 0.122 0.000 1.049 385 K CA 1.359 57.722 56.287 0.127 0.000 0.931 385 K CB -0.078 32.462 32.500 0.067 0.000 0.714 385 K HN 0.061 nan 8.250 nan 0.000 0.440 386 I N 0.780 121.427 120.570 0.129 0.000 2.617 386 I HA -0.116 4.057 4.170 0.005 0.000 0.256 386 I C 1.657 177.825 176.117 0.085 0.000 1.167 386 I CA 0.972 62.331 61.300 0.098 0.000 1.469 386 I CB 0.173 38.246 38.000 0.121 0.000 1.098 386 I HN 0.188 nan 8.210 nan 0.000 0.436 387 I N -0.957 119.691 120.570 0.131 0.000 2.703 387 I HA -0.177 3.995 4.170 0.005 0.000 0.259 387 I C 2.359 178.559 176.117 0.138 0.000 1.151 387 I CA 0.369 61.730 61.300 0.103 0.000 1.470 387 I CB -0.635 37.395 38.000 0.049 0.000 1.112 387 I HN 0.300 nan 8.210 nan 0.000 0.437 388 H N 2.729 121.855 119.070 0.093 0.000 2.260 388 H HA -0.196 4.363 4.556 0.005 0.000 0.288 388 H C -0.717 174.637 175.328 0.043 0.000 1.094 388 H CA 2.458 58.554 56.048 0.081 0.000 1.197 388 H CB -1.384 28.411 29.762 0.055 0.000 1.346 388 H HN 0.170 nan 8.280 nan 0.000 0.486 389 P HA 0.007 nan 4.420 nan 0.000 0.241 389 P C 0.701 178.038 177.300 0.062 0.000 1.191 389 P CA 0.379 63.568 63.100 0.149 0.000 0.771 389 P CB -0.088 31.651 31.700 0.066 0.000 0.929 390 M N 0.190 119.811 119.600 0.034 0.000 2.239 390 M HA 0.267 4.750 4.480 0.005 0.000 0.348 390 M C 1.016 177.323 176.300 0.012 0.000 1.239 390 M CA -0.107 55.185 55.300 -0.013 0.000 1.114 390 M CB 0.421 32.988 32.600 -0.056 0.000 1.641 390 M HN -0.016 nan 8.290 nan 0.000 0.453 391 G N 2.843 111.644 108.800 0.002 0.000 2.647 391 G HA2 0.020 3.983 3.960 0.005 0.000 0.271 391 G HA3 0.020 3.983 3.960 0.005 0.000 0.271 391 G C 0.337 175.251 174.900 0.024 0.000 1.300 391 G CA -0.316 44.791 45.100 0.012 0.000 0.997 391 G HN 0.913 nan 8.290 nan 0.000 0.533 392 E N -0.821 119.394 120.200 0.025 0.000 2.001 392 E HA -0.156 4.197 4.350 0.005 0.000 0.195 392 E C 2.506 179.133 176.600 0.044 0.000 1.002 392 E CA 1.321 57.743 56.400 0.036 0.000 0.819 392 E CB -0.141 29.576 29.700 0.029 0.000 0.769 392 E HN 0.526 nan 8.360 nan 0.000 0.454 393 I N 1.242 121.832 120.570 0.032 0.000 2.439 393 I HA -0.183 3.990 4.170 0.005 0.000 0.251 393 I C 1.964 178.101 176.117 0.034 0.000 1.139 393 I CA 0.670 61.989 61.300 0.032 0.000 1.438 393 I CB -0.236 37.775 38.000 0.018 0.000 1.085 393 I HN 0.007 nan 8.210 nan 0.000 0.427 394 D N 1.487 121.901 120.400 0.024 0.000 2.117 394 D HA -0.138 4.505 4.640 0.005 0.000 0.197 394 D C 2.287 178.610 176.300 0.039 0.000 0.987 394 D CA 1.685 55.695 54.000 0.017 0.000 0.829 394 D CB 0.116 40.909 40.800 -0.012 0.000 0.961 394 D HN 0.375 nan 8.370 nan 0.000 0.460 395 A N 0.342 123.190 122.820 0.047 0.000 2.014 395 A HA -0.109 4.214 4.320 0.005 0.000 0.218 395 A C 2.043 179.696 177.584 0.116 0.000 1.163 395 A CA 0.979 53.063 52.037 0.078 0.000 0.652 395 A CB -0.253 18.785 19.000 0.063 0.000 0.808 395 A HN 0.121 nan 8.150 nan 0.000 0.449 396 M N 0.190 119.847 119.600 0.094 0.000 2.081 396 M HA -0.048 4.435 4.480 0.005 0.000 0.261 396 M C 1.686 178.036 176.300 0.083 0.000 1.075 396 M CA 1.970 57.322 55.300 0.087 0.000 1.133 396 M CB -0.591 32.061 32.600 0.085 0.000 1.330 396 M HN 0.468 nan 8.290 nan 0.000 0.414 397 E N -1.049 119.200 120.200 0.082 0.000 2.267 397 E HA -0.219 4.134 4.350 0.005 0.000 0.197 397 E C 1.712 178.381 176.600 0.115 0.000 0.998 397 E CA 1.056 57.498 56.400 0.071 0.000 0.830 397 E CB -0.401 29.330 29.700 0.051 0.000 0.751 397 E HN 0.495 nan 8.360 nan 0.000 0.491 398 F N 0.818 120.755 119.950 -0.022 0.000 2.113 398 F HA -0.107 4.423 4.527 0.005 0.000 0.297 398 F C 1.791 177.571 175.800 -0.034 0.000 1.103 398 F CA 1.179 59.162 58.000 -0.028 0.000 1.248 398 F CB -0.129 38.849 39.000 -0.037 0.000 0.999 398 F HN -0.062 nan 8.300 nan 0.000 0.475 399 L N -0.410 120.757 121.223 -0.093 0.000 2.156 399 L HA -0.170 4.173 4.340 0.005 0.000 0.208 399 L C 2.358 179.160 176.870 -0.113 0.000 1.095 399 L CA 0.924 55.653 54.840 -0.185 0.000 0.770 399 L CB -0.459 41.525 42.059 -0.124 0.000 0.914 399 L HN 0.134 nan 8.230 nan 0.000 0.439 400 I N 0.074 120.621 120.570 -0.038 0.000 2.286 400 I HA -0.296 3.877 4.170 0.005 0.000 0.248 400 I C 1.694 177.792 176.117 -0.032 0.000 1.115 400 I CA 1.313 62.610 61.300 -0.004 0.000 1.392 400 I CB -0.300 37.719 38.000 0.032 0.000 1.065 400 I HN 0.347 nan 8.210 nan 0.000 0.418 401 N N 0.113 118.773 118.700 -0.065 0.000 2.409 401 N HA -0.030 4.713 4.740 0.005 0.000 0.174 401 N C 1.587 177.021 175.510 -0.126 0.000 1.037 401 N CA 0.530 53.538 53.050 -0.069 0.000 0.898 401 N CB 0.023 38.490 38.487 -0.035 0.000 1.010 401 N HN 0.120 nan 8.380 nan 0.000 0.445 402 K N 0.318 120.575 120.400 -0.239 0.000 2.296 402 K HA 0.156 4.479 4.320 0.005 0.000 0.200 402 K C 1.329 177.839 176.600 -0.151 0.000 1.048 402 K CA 0.478 56.602 56.287 -0.272 0.000 0.966 402 K CB 0.190 32.381 32.500 -0.516 0.000 0.754 402 K HN 0.263 nan 8.250 nan 0.000 0.466 403 L N -0.430 120.728 121.223 -0.109 0.000 2.425 403 L HA 0.148 4.491 4.340 0.005 0.000 0.215 403 L C 1.869 178.723 176.870 -0.026 0.000 1.065 403 L CA 0.198 55.007 54.840 -0.051 0.000 0.842 403 L CB -0.173 41.867 42.059 -0.032 0.000 1.033 403 L HN -0.115 nan 8.230 nan 0.000 0.474 404 A N -0.298 122.507 122.820 -0.025 0.000 2.263 404 A HA 0.010 4.333 4.320 0.005 0.000 0.205 404 A C 1.626 179.203 177.584 -0.012 0.000 1.226 404 A CA 0.962 52.994 52.037 -0.008 0.000 0.810 404 A CB -0.551 18.450 19.000 0.001 0.000 0.784 404 A HN 0.451 nan 8.150 nan 0.000 0.486 405 M N -0.576 119.012 119.600 -0.020 0.000 2.414 405 M HA 0.124 4.607 4.480 0.005 0.000 0.357 405 M C -0.082 176.212 176.300 -0.010 0.000 1.059 405 M CA 0.343 55.633 55.300 -0.017 0.000 0.959 405 M CB 0.882 33.466 32.600 -0.027 0.000 1.522 405 M HN 0.407 nan 8.290 nan 0.000 0.551 406 T N -3.383 111.168 114.554 -0.004 0.000 2.626 406 T HA 0.453 4.805 4.350 0.005 0.000 0.299 406 T C 0.072 174.779 174.700 0.011 0.000 1.181 406 T CA -0.878 61.226 62.100 0.007 0.000 1.053 406 T CB 2.293 71.171 68.868 0.017 0.000 1.566 406 T HN -0.137 nan 8.240 nan 0.000 0.486 407 K N 0.125 120.537 120.400 0.019 0.000 2.311 407 K HA 0.489 4.812 4.320 0.005 0.000 0.206 407 K C 1.457 178.077 176.600 0.033 0.000 1.056 407 K CA 1.402 57.702 56.287 0.023 0.000 1.051 407 K CB -0.484 32.029 32.500 0.021 0.000 1.299 407 K HN 0.675 nan 8.250 nan 0.000 0.461 408 T N -0.966 113.617 114.554 0.048 0.000 3.545 408 T HA 0.075 4.427 4.350 0.005 0.000 0.274 408 T C 1.157 175.911 174.700 0.089 0.000 0.989 408 T CA -0.095 62.041 62.100 0.060 0.000 1.129 408 T CB -0.510 68.393 68.868 0.058 0.000 1.165 408 T HN 0.224 nan 8.240 nan 0.000 0.436 409 N N 1.683 120.445 118.700 0.103 0.000 2.270 409 N HA -0.119 4.624 4.740 0.005 0.000 0.181 409 N C 0.728 176.386 175.510 0.247 0.000 1.016 409 N CA 1.009 54.158 53.050 0.165 0.000 0.870 409 N CB -0.105 38.474 38.487 0.153 0.000 0.979 409 N HN 0.285 nan 8.380 nan 0.000 0.431 410 D N 0.824 121.326 120.400 0.170 0.000 2.354 410 D HA -0.133 4.510 4.640 0.005 0.000 0.216 410 D C 0.960 177.375 176.300 0.192 0.000 0.970 410 D CA 0.640 54.750 54.000 0.184 0.000 0.905 410 D CB -0.140 40.706 40.800 0.076 0.000 0.903 410 D HN 0.340 nan 8.370 nan 0.000 0.508 411 D N -0.246 120.248 120.400 0.158 0.000 2.088 411 D HA -0.168 4.475 4.640 0.005 0.000 0.191 411 D C 1.635 178.014 176.300 0.131 0.000 0.992 411 D CA 0.766 54.832 54.000 0.111 0.000 0.831 411 D CB -0.260 40.592 40.800 0.087 0.000 0.973 411 D HN 0.144 nan 8.370 nan 0.000 0.447 412 F N -0.502 119.471 119.950 0.040 0.000 2.186 412 F HA -0.062 4.468 4.527 0.005 0.000 0.299 412 F C 1.827 177.615 175.800 -0.021 0.000 1.090 412 F CA 0.806 58.795 58.000 -0.019 0.000 1.307 412 F CB -0.185 38.765 39.000 -0.083 0.000 1.019 412 F HN -0.089 nan 8.300 nan 0.000 0.489 413 F N 0.413 120.462 119.950 0.164 0.000 2.373 413 F HA -0.135 4.394 4.527 0.005 0.000 0.300 413 F C 1.994 177.781 175.800 -0.022 0.000 1.080 413 F CA 1.746 59.794 58.000 0.079 0.000 1.417 413 F CB -0.169 38.883 39.000 0.087 0.000 1.070 413 F HN 0.117 nan 8.300 nan 0.000 0.546 414 E N -1.870 118.397 120.200 0.111 0.000 2.703 414 E HA 0.105 4.457 4.350 0.005 0.000 0.214 414 E C 0.661 177.242 176.600 -0.032 0.000 0.944 414 E CA 0.063 56.484 56.400 0.036 0.000 1.299 414 E CB 0.329 30.065 29.700 0.059 0.000 1.189 414 E HN -0.019 nan 8.360 nan 0.000 0.597 415 M N 1.112 120.666 119.600 -0.077 0.000 2.771 415 M HA 0.270 4.753 4.480 0.005 0.000 0.341 415 M C 0.832 177.030 176.300 -0.170 0.000 1.226 415 M CA 0.226 55.469 55.300 -0.095 0.000 0.955 415 M CB -0.146 32.412 32.600 -0.070 0.000 1.318 415 M HN 0.254 nan 8.290 nan 0.000 0.514 416 M N -1.157 118.291 119.600 -0.254 0.000 2.538 416 M HA 0.360 4.843 4.480 0.005 0.000 0.259 416 M C 0.032 176.224 176.300 -0.181 0.000 1.217 416 M CA 0.217 55.316 55.300 -0.334 0.000 1.131 416 M CB 0.567 32.759 32.600 -0.681 0.000 1.382 416 M HN -0.004 nan 8.290 nan 0.000 0.520 417 K N 0.000 120.325 120.400 -0.126 0.000 2.780 417 K HA 0.000 4.323 4.320 0.005 0.000 0.191 417 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 417 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543