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_F 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 0.000 176.212 176.300 -0.146 0.000 1.140 1 M CA 0.000 55.168 55.300 -0.220 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.185 0.000 1.302 2 N N 0.760 119.453 118.700 -0.012 0.000 2.508 2 N HA 0.186 4.927 4.740 0.001 0.000 0.264 2 N C 0.416 175.928 175.510 0.004 0.000 1.216 2 N CA -0.159 52.936 53.050 0.075 0.000 0.943 2 N CB 1.177 39.745 38.487 0.135 0.000 1.113 2 N HN 0.622 nan 8.380 nan 0.000 0.447 3 L N 3.503 124.737 121.223 0.017 0.000 2.046 3 L HA -0.115 4.225 4.340 0.001 0.000 0.208 3 L C 2.243 179.111 176.870 -0.003 0.000 1.077 3 L CA 1.772 56.603 54.840 -0.016 0.000 0.747 3 L CB -0.719 41.339 42.059 -0.002 0.000 0.896 3 L HN 0.670 nan 8.230 nan 0.000 0.432 4 T N -0.740 113.826 114.554 0.021 0.000 2.803 4 T HA -0.251 4.100 4.350 0.001 0.000 0.269 4 T C 1.741 176.446 174.700 0.008 0.000 1.052 4 T CA 1.674 63.785 62.100 0.019 0.000 1.136 4 T CB -0.173 68.716 68.868 0.035 0.000 0.864 4 T HN 0.495 nan 8.240 nan 0.000 0.467 5 E N 0.225 120.429 120.200 0.007 0.000 2.077 5 E HA -0.069 4.281 4.350 0.001 0.000 0.193 5 E C 2.025 178.614 176.600 -0.019 0.000 0.989 5 E CA 0.830 57.228 56.400 -0.004 0.000 0.800 5 E CB -0.097 29.601 29.700 -0.005 0.000 0.746 5 E HN 0.448 nan 8.360 nan 0.000 0.452 6 L N 0.277 121.482 121.223 -0.032 0.000 2.179 6 L HA -0.064 4.276 4.340 0.001 0.000 0.208 6 L C 2.536 179.390 176.870 -0.027 0.000 1.096 6 L CA 0.589 55.405 54.840 -0.039 0.000 0.779 6 L CB -0.191 41.831 42.059 -0.063 0.000 0.922 6 L HN -0.020 nan 8.230 nan 0.000 0.443 7 K N 0.157 120.545 120.400 -0.021 0.000 2.217 7 K HA -0.023 4.298 4.320 0.001 0.000 0.202 7 K C 0.647 177.237 176.600 -0.017 0.000 1.051 7 K CA 0.764 57.042 56.287 -0.016 0.000 0.952 7 K CB -0.062 32.431 32.500 -0.011 0.000 0.736 7 K HN 0.272 nan 8.250 nan 0.000 0.453 8 N N 1.638 120.330 118.700 -0.014 0.000 2.546 8 N HA 0.036 4.777 4.740 0.001 0.000 0.286 8 N C -0.804 174.699 175.510 -0.013 0.000 1.259 8 N CA 0.119 53.161 53.050 -0.013 0.000 0.939 8 N CB 0.971 39.453 38.487 -0.008 0.000 1.243 8 N HN 0.099 nan 8.380 nan 0.000 0.511 9 T N -1.678 112.867 114.554 -0.015 0.000 2.863 9 T HA 0.505 4.856 4.350 0.001 0.000 0.285 9 T C -2.883 171.809 174.700 -0.014 0.000 1.009 9 T CA -2.096 59.995 62.100 -0.014 0.000 0.989 9 T CB 2.364 71.222 68.868 -0.016 0.000 1.004 9 T HN -0.155 nan 8.240 nan 0.000 0.455 10 P HA 0.095 nan 4.420 nan 0.000 0.267 10 P C 1.174 178.468 177.300 -0.011 0.000 1.200 10 P CA -0.362 62.731 63.100 -0.012 0.000 0.772 10 P CB 0.411 32.105 31.700 -0.010 0.000 0.855 11 V N 1.640 121.547 119.914 -0.010 0.000 2.490 11 V HA -0.227 3.894 4.120 0.001 0.000 0.250 11 V C 2.112 178.202 176.094 -0.006 0.000 1.061 11 V CA 2.274 64.569 62.300 -0.008 0.000 1.064 11 V CB -1.210 30.608 31.823 -0.008 0.000 0.670 11 V HN 0.572 nan 8.190 nan 0.000 0.461 12 S N -0.002 115.694 115.700 -0.007 0.000 2.370 12 S HA -0.219 4.251 4.470 0.001 0.000 0.226 12 S C 1.897 176.493 174.600 -0.005 0.000 1.033 12 S CA 1.690 59.886 58.200 -0.005 0.000 1.011 12 S CB -0.269 62.928 63.200 -0.006 0.000 0.852 12 S HN 0.750 nan 8.310 nan 0.000 0.457 13 E N 0.809 121.005 120.200 -0.007 0.000 2.158 13 E HA 0.048 4.399 4.350 0.001 0.000 0.191 13 E C 1.928 178.523 176.600 -0.008 0.000 0.982 13 E CA 0.473 56.869 56.400 -0.007 0.000 0.823 13 E CB -0.240 29.455 29.700 -0.009 0.000 0.766 13 E HN 0.409 nan 8.360 nan 0.000 0.468 14 L N 0.753 121.971 121.223 -0.009 0.000 2.141 14 L HA -0.137 4.204 4.340 0.001 0.000 0.209 14 L C 2.309 179.176 176.870 -0.005 0.000 1.094 14 L CA 0.830 55.664 54.840 -0.010 0.000 0.763 14 L CB -0.193 41.860 42.059 -0.009 0.000 0.908 14 L HN 0.126 nan 8.230 nan 0.000 0.437 15 I N -0.602 119.966 120.570 -0.002 0.000 2.286 15 I HA -0.233 3.938 4.170 0.001 0.000 0.245 15 I C 2.629 178.747 176.117 0.001 0.000 1.104 15 I CA 1.668 62.968 61.300 0.001 0.000 1.397 15 I CB -0.577 37.424 38.000 0.001 0.000 1.072 15 I HN 0.360 nan 8.210 nan 0.000 0.417 16 T N -0.163 114.390 114.554 -0.001 0.000 2.833 16 T HA -0.180 4.171 4.350 0.001 0.000 0.269 16 T C 1.892 176.593 174.700 0.000 0.000 1.054 16 T CA 0.941 63.041 62.100 -0.000 0.000 1.135 16 T CB -0.601 68.266 68.868 -0.001 0.000 0.869 16 T HN 0.297 nan 8.240 nan 0.000 0.466 17 L N 0.968 122.190 121.223 -0.002 0.000 2.056 17 L HA 0.185 4.526 4.340 0.001 0.000 0.207 17 L C 2.832 179.704 176.870 0.004 0.000 1.078 17 L CA 1.510 56.349 54.840 -0.001 0.000 0.749 17 L CB -0.743 41.310 42.059 -0.010 0.000 0.901 17 L HN 0.441 nan 8.230 nan 0.000 0.433 18 G N -1.334 107.468 108.800 0.003 0.000 2.421 18 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 18 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 18 G C 1.358 176.263 174.900 0.008 0.000 1.143 18 G CA 0.579 45.683 45.100 0.007 0.000 0.784 18 G HN 0.341 nan 8.290 nan 0.000 0.541 19 E N 0.844 121.047 120.200 0.006 0.000 2.150 19 E HA -0.050 4.301 4.350 0.001 0.000 0.193 19 E C 1.503 178.106 176.600 0.005 0.000 0.985 19 E CA 0.607 57.011 56.400 0.005 0.000 0.814 19 E CB 0.025 29.727 29.700 0.003 0.000 0.752 19 E HN 0.254 nan 8.360 nan 0.000 0.466 20 N N -0.469 118.235 118.700 0.006 0.000 2.413 20 N HA 0.036 4.777 4.740 0.001 0.000 0.207 20 N C 0.135 175.652 175.510 0.010 0.000 1.206 20 N CA 0.496 53.551 53.050 0.008 0.000 0.832 20 N CB 0.348 38.840 38.487 0.008 0.000 1.037 20 N HN 0.272 nan 8.380 nan 0.000 0.467 21 M N -2.082 117.524 119.600 0.010 0.000 2.314 21 M HA 0.217 4.698 4.480 0.001 0.000 0.383 21 M C 0.726 177.029 176.300 0.005 0.000 0.984 21 M CA -0.084 55.222 55.300 0.010 0.000 0.982 21 M CB 1.194 33.805 32.600 0.019 0.000 1.745 21 M HN 0.056 nan 8.290 nan 0.000 0.600 22 G N 1.865 110.668 108.800 0.004 0.000 2.143 22 G HA2 -0.242 3.719 3.960 0.001 0.000 0.248 22 G HA3 -0.242 3.719 3.960 0.001 0.000 0.248 22 G C -0.146 174.756 174.900 0.003 0.000 0.991 22 G CA -0.149 44.952 45.100 0.002 0.000 0.689 22 G HN 0.391 nan 8.290 nan 0.000 0.522 23 L N 1.106 122.332 121.223 0.006 0.000 2.367 23 L HA 0.319 4.660 4.340 0.001 0.000 0.275 23 L C 0.849 177.724 176.870 0.008 0.000 1.129 23 L CA -0.774 54.071 54.840 0.008 0.000 0.839 23 L CB 0.595 42.661 42.059 0.011 0.000 1.133 23 L HN 0.108 nan 8.230 nan 0.000 0.453 24 E N 2.947 123.153 120.200 0.009 0.000 2.442 24 E HA -0.043 4.307 4.350 0.001 0.000 0.262 24 E C -0.340 176.267 176.600 0.010 0.000 1.004 24 E CA -0.070 56.336 56.400 0.009 0.000 0.928 24 E CB 0.113 29.819 29.700 0.010 0.000 0.937 24 E HN 0.352 nan 8.360 nan 0.000 0.446 25 N N 2.504 121.209 118.700 0.008 0.000 2.132 25 N HA -0.140 4.600 4.740 0.001 0.000 0.280 25 N C 0.574 176.090 175.510 0.011 0.000 1.318 25 N CA 0.461 53.516 53.050 0.008 0.000 0.822 25 N CB 0.208 38.699 38.487 0.006 0.000 1.058 25 N HN 0.367 nan 8.380 nan 0.000 0.489 26 L N 1.194 122.424 121.223 0.012 0.000 2.667 26 L HA 0.189 4.530 4.340 0.001 0.000 0.232 26 L C 1.962 178.839 176.870 0.011 0.000 1.138 26 L CA -0.125 54.724 54.840 0.015 0.000 0.921 26 L CB -0.058 42.013 42.059 0.020 0.000 1.180 26 L HN 0.524 nan 8.230 nan 0.000 0.487 27 A N 1.039 123.864 122.820 0.007 0.000 1.948 27 A HA -0.191 4.130 4.320 0.001 0.000 0.220 27 A C 2.218 179.804 177.584 0.003 0.000 1.177 27 A CA 1.592 53.631 52.037 0.004 0.000 0.636 27 A CB -0.305 18.696 19.000 0.003 0.000 0.815 27 A HN 0.459 nan 8.150 nan 0.000 0.449 28 R N -1.853 118.650 120.500 0.004 0.000 2.427 28 R HA 0.370 4.710 4.340 0.001 0.000 0.262 28 R C 0.210 176.512 176.300 0.004 0.000 0.943 28 R CA -0.290 55.812 56.100 0.002 0.000 1.081 28 R CB 0.068 30.369 30.300 0.002 0.000 1.166 28 R HN 0.476 nan 8.270 nan 0.000 0.534 29 M N 0.609 120.214 119.600 0.008 0.000 2.267 29 M HA 0.235 4.716 4.480 0.001 0.000 0.303 29 M C 0.406 176.709 176.300 0.006 0.000 1.164 29 M CA -0.277 55.029 55.300 0.010 0.000 1.060 29 M CB 0.990 33.603 32.600 0.022 0.000 1.455 29 M HN -0.093 nan 8.290 nan 0.000 0.483 30 R N 0.982 121.485 120.500 0.005 0.000 2.539 30 R HA 0.073 4.414 4.340 0.001 0.000 0.275 30 R C 1.049 177.353 176.300 0.007 0.000 1.077 30 R CA -0.086 56.014 56.100 -0.000 0.000 1.097 30 R CB 0.641 30.937 30.300 -0.008 0.000 1.018 30 R HN 0.624 nan 8.270 nan 0.000 0.483 31 K N 1.805 122.205 120.400 0.000 0.000 2.089 31 K HA -0.307 4.014 4.320 0.001 0.000 0.210 31 K C 1.536 178.145 176.600 0.013 0.000 1.048 31 K CA 1.926 58.214 56.287 0.003 0.000 0.926 31 K CB 0.165 32.660 32.500 -0.008 0.000 0.714 31 K HN 0.410 nan 8.250 nan 0.000 0.448 32 Q N 0.870 120.677 119.800 0.011 0.000 2.135 32 Q HA -0.144 4.197 4.340 0.001 0.000 0.204 32 Q C 1.509 177.546 176.000 0.061 0.000 0.981 32 Q CA 1.830 57.648 55.803 0.025 0.000 0.856 32 Q CB -0.017 28.724 28.738 0.005 0.000 0.902 32 Q HN 0.373 nan 8.270 nan 0.000 0.425 33 D N -0.725 119.707 120.400 0.054 0.000 2.269 33 D HA -0.081 4.560 4.640 0.001 0.000 0.208 33 D C 1.540 177.917 176.300 0.127 0.000 0.963 33 D CA 0.499 54.556 54.000 0.096 0.000 0.864 33 D CB 0.166 41.000 40.800 0.056 0.000 0.936 33 D HN 0.247 nan 8.370 nan 0.000 0.505 34 I N 0.769 121.384 120.570 0.075 0.000 2.163 34 I HA -0.185 3.986 4.170 0.001 0.000 0.240 34 I C 2.457 178.605 176.117 0.051 0.000 1.081 34 I CA 0.663 61.996 61.300 0.054 0.000 1.353 34 I CB -0.954 37.061 38.000 0.025 0.000 1.054 34 I HN -0.059 nan 8.210 nan 0.000 0.407 35 I N 0.697 121.295 120.570 0.047 0.000 2.163 35 I HA -0.335 3.836 4.170 0.001 0.000 0.243 35 I C 2.550 178.679 176.117 0.020 0.000 1.085 35 I CA 1.621 62.928 61.300 0.012 0.000 1.347 35 I CB -0.616 37.388 38.000 0.005 0.000 1.044 35 I HN 0.056 nan 8.210 nan 0.000 0.408 36 F N 1.103 121.031 119.950 -0.037 0.000 2.171 36 F HA -0.222 4.306 4.527 0.001 0.000 0.300 36 F C 2.369 178.198 175.800 0.048 0.000 1.090 36 F CA 1.354 59.355 58.000 0.002 0.000 1.293 36 F CB -0.337 38.700 39.000 0.062 0.000 1.013 36 F HN 0.037 nan 8.300 nan 0.000 0.486 37 A N 0.351 123.228 122.820 0.095 0.000 1.930 37 A HA -0.091 4.229 4.320 0.001 0.000 0.217 37 A C 2.265 179.826 177.584 -0.038 0.000 1.175 37 A CA 1.756 53.805 52.037 0.021 0.000 0.627 37 A CB -1.015 18.031 19.000 0.077 0.000 0.815 37 A HN 0.478 nan 8.150 nan 0.000 0.443 38 I N -0.461 120.089 120.570 -0.033 0.000 2.286 38 I HA -0.190 3.981 4.170 0.001 0.000 0.245 38 I C 2.300 178.393 176.117 -0.040 0.000 1.104 38 I CA 0.818 62.101 61.300 -0.029 0.000 1.397 38 I CB -0.262 37.716 38.000 -0.036 0.000 1.072 38 I HN 0.264 nan 8.210 nan 0.000 0.417 39 L N 0.680 121.823 121.223 -0.135 0.000 2.079 39 L HA -0.246 4.095 4.340 0.001 0.000 0.210 39 L C 2.585 179.503 176.870 0.079 0.000 1.081 39 L CA 1.494 56.224 54.840 -0.184 0.000 0.752 39 L CB -0.526 41.124 42.059 -0.682 0.000 0.896 39 L HN 0.239 nan 8.230 nan 0.000 0.433 40 K N -0.667 119.717 120.400 -0.027 0.000 2.155 40 K HA -0.168 4.153 4.320 0.001 0.000 0.203 40 K C 2.240 178.840 176.600 -0.001 0.000 1.052 40 K CA 0.904 57.181 56.287 -0.017 0.000 0.948 40 K CB 0.152 32.495 32.500 -0.261 0.000 0.728 40 K HN 0.187 nan 8.250 nan 0.000 0.448 41 Q N -0.487 119.314 119.800 0.001 0.000 2.245 41 Q HA -0.110 4.231 4.340 0.001 0.000 0.201 41 Q C 1.308 177.329 176.000 0.035 0.000 0.955 41 Q CA 1.024 56.834 55.803 0.011 0.000 0.870 41 Q CB 0.151 28.895 28.738 0.011 0.000 0.945 41 Q HN 0.471 nan 8.270 nan 0.000 0.461 42 H N -0.531 118.528 119.070 -0.019 0.000 2.536 42 H HA 0.248 4.804 4.556 0.001 0.000 0.276 42 H C 0.088 175.421 175.328 0.008 0.000 1.019 42 H CA 0.316 56.354 56.048 -0.017 0.000 1.159 42 H CB 0.404 30.144 29.762 -0.037 0.000 1.373 42 H HN 0.060 nan 8.280 nan 0.000 0.584 43 A N 0.501 123.357 122.820 0.062 0.000 2.476 43 A HA 0.163 4.484 4.320 0.001 0.000 0.263 43 A C 1.278 178.842 177.584 -0.034 0.000 1.342 43 A CA -0.243 51.823 52.037 0.049 0.000 0.926 43 A CB -0.036 19.002 19.000 0.063 0.000 1.019 43 A HN 0.337 nan 8.150 nan 0.000 0.515 44 K N -0.590 119.753 120.400 -0.095 0.000 2.625 44 K HA 0.122 4.442 4.320 0.001 0.000 0.202 44 K C 0.310 176.828 176.600 -0.135 0.000 1.412 44 K CA 0.725 56.954 56.287 -0.097 0.000 0.989 44 K CB 0.400 32.850 32.500 -0.084 0.000 1.682 44 K HN 0.378 nan 8.250 nan 0.000 0.496 45 S N -0.113 115.453 115.700 -0.223 0.000 2.451 45 S HA 0.676 5.147 4.470 0.001 0.000 0.301 45 S C 0.677 175.031 174.600 -0.410 0.000 1.116 45 S CA -0.009 58.046 58.200 -0.242 0.000 1.093 45 S CB 1.565 64.649 63.200 -0.194 0.000 1.017 45 S HN 0.610 nan 8.310 nan 0.000 0.482 46 G N 2.184 110.855 108.800 -0.215 0.000 4.024 46 G HA2 -0.253 3.708 3.960 0.001 0.000 0.206 46 G HA3 -0.253 3.708 3.960 0.001 0.000 0.206 46 G C 0.144 175.016 174.900 -0.047 0.000 1.608 46 G CA 0.041 45.074 45.100 -0.112 0.000 1.221 46 G HN 1.096 nan 8.290 nan 0.000 0.623 47 E N 0.343 120.519 120.200 -0.039 0.000 2.971 47 E HA -0.222 4.129 4.350 0.001 0.000 0.278 47 E C 0.471 177.067 176.600 -0.008 0.000 1.009 47 E CA 0.887 57.286 56.400 -0.001 0.000 0.862 47 E CB -0.882 28.808 29.700 -0.017 0.000 1.436 47 E HN 0.585 nan 8.360 nan 0.000 0.434 48 D N 0.054 120.420 120.400 -0.056 0.000 2.414 48 D HA 0.076 4.717 4.640 0.001 0.000 0.237 48 D C 0.782 176.872 176.300 -0.350 0.000 0.975 48 D CA 0.447 54.304 54.000 -0.238 0.000 0.917 48 D CB 0.238 40.799 40.800 -0.399 0.000 1.061 48 D HN 0.144 nan 8.370 nan 0.000 0.480 49 I N 2.505 122.892 120.570 -0.305 0.000 4.803 49 I HA -0.291 3.880 4.170 0.001 0.000 0.126 49 I C -0.714 175.348 176.117 -0.091 0.000 1.178 49 I CA 0.374 61.573 61.300 -0.168 0.000 2.663 49 I CB -2.074 35.961 38.000 0.058 0.000 1.913 49 I HN -0.146 nan 8.210 nan 0.000 0.326 50 F N 3.842 123.803 119.950 0.019 0.000 2.379 50 F HA 0.764 5.291 4.527 0.001 0.000 0.332 50 F C 1.140 176.942 175.800 0.003 0.000 1.096 50 F CA -0.638 57.372 58.000 0.017 0.000 1.105 50 F CB 1.771 40.776 39.000 0.008 0.000 1.189 50 F HN 0.464 nan 8.300 nan 0.000 0.515 51 G N 1.208 110.142 108.800 0.224 0.000 2.733 51 G HA2 0.559 4.520 3.960 0.001 0.000 0.297 51 G HA3 0.559 4.520 3.960 0.001 0.000 0.297 51 G C -2.225 172.721 174.900 0.077 0.000 1.422 51 G CA -0.794 44.377 45.100 0.119 0.000 0.942 51 G HN 0.639 nan 8.290 nan 0.000 0.510 52 D N -0.332 120.100 120.400 0.052 0.000 2.596 52 D HA 0.777 5.417 4.640 0.001 0.000 0.234 52 D C -0.044 176.277 176.300 0.034 0.000 1.181 52 D CA -0.600 53.411 54.000 0.018 0.000 0.856 52 D CB 1.985 42.781 40.800 -0.007 0.000 1.498 52 D HN 1.280 nan 8.370 nan 0.000 0.446 53 G N -0.636 108.176 108.800 0.019 0.000 2.387 53 G HA2 0.408 4.369 3.960 0.001 0.000 0.294 53 G HA3 0.408 4.369 3.960 0.001 0.000 0.294 53 G C -1.502 173.422 174.900 0.039 0.000 1.509 53 G CA -0.758 44.380 45.100 0.063 0.000 0.806 53 G HN 0.420 nan 8.290 nan 0.000 0.546 54 V N 0.984 120.956 119.914 0.095 0.000 2.530 54 V HA 0.349 4.470 4.120 0.001 0.000 0.282 54 V C 0.501 176.588 176.094 -0.012 0.000 1.048 54 V CA -0.463 61.843 62.300 0.010 0.000 0.997 54 V CB 1.248 33.048 31.823 -0.039 0.000 0.987 54 V HN 0.706 nan 8.190 nan 0.000 0.477 55 L N 5.407 126.602 121.223 -0.046 0.000 2.369 55 L HA 0.333 4.674 4.340 0.001 0.000 0.279 55 L C 0.226 177.072 176.870 -0.040 0.000 1.108 55 L CA 0.613 55.436 54.840 -0.028 0.000 0.852 55 L CB 0.494 42.527 42.059 -0.043 0.000 1.169 55 L HN 0.813 nan 8.230 nan 0.000 0.452 56 E N 5.718 125.918 120.200 -0.000 0.000 2.133 56 E HA 0.375 4.726 4.350 0.001 0.000 0.274 56 E C -1.143 175.451 176.600 -0.009 0.000 0.930 56 E CA -0.592 55.803 56.400 -0.007 0.000 0.770 56 E CB 0.884 30.595 29.700 0.018 0.000 1.104 56 E HN 0.668 nan 8.360 nan 0.000 0.403 57 I N 5.446 125.987 120.570 -0.048 0.000 2.321 57 I HA 0.188 4.359 4.170 0.001 0.000 0.291 57 I C 0.029 176.064 176.117 -0.137 0.000 0.998 57 I CA -0.699 60.539 61.300 -0.103 0.000 1.227 57 I CB 1.021 38.973 38.000 -0.080 0.000 1.368 57 I HN 0.507 nan 8.210 nan 0.000 0.466 58 L N 5.190 126.250 121.223 -0.272 0.000 2.479 58 L HA 0.179 4.520 4.340 0.001 0.000 0.249 58 L C 1.396 178.119 176.870 -0.246 0.000 1.178 58 L CA 0.368 55.042 54.840 -0.277 0.000 0.811 58 L CB 0.596 42.403 42.059 -0.420 0.000 1.187 58 L HN 0.562 nan 8.230 nan 0.000 0.480 59 Q N -0.176 119.532 119.800 -0.154 0.000 2.181 59 Q HA -0.186 4.155 4.340 0.001 0.000 0.205 59 Q C 1.198 177.154 176.000 -0.074 0.000 0.980 59 Q CA 2.114 57.870 55.803 -0.079 0.000 0.862 59 Q CB -0.053 28.669 28.738 -0.028 0.000 0.905 59 Q HN 0.738 nan 8.270 nan 0.000 0.429 60 D N -2.066 118.264 120.400 -0.117 0.000 2.219 60 D HA -0.044 4.597 4.640 0.001 0.000 0.205 60 D C 1.168 177.496 176.300 0.047 0.000 0.970 60 D CA 1.435 55.446 54.000 0.017 0.000 0.851 60 D CB 0.263 41.188 40.800 0.208 0.000 0.943 60 D HN 0.486 nan 8.370 nan 0.000 0.488 61 G N 0.185 108.944 108.800 -0.069 0.000 2.367 61 G HA2 -0.145 3.815 3.960 0.001 0.000 0.181 61 G HA3 -0.145 3.815 3.960 0.001 0.000 0.181 61 G C 0.236 175.150 174.900 0.024 0.000 1.000 61 G CA -0.035 45.067 45.100 0.004 0.000 0.693 61 G HN 0.344 nan 8.290 nan 0.000 0.480 62 F N 0.869 120.808 119.950 -0.018 0.000 2.461 62 F HA 0.919 5.446 4.527 0.001 0.000 0.332 62 F C 0.561 176.270 175.800 -0.151 0.000 1.073 62 F CA -0.965 56.973 58.000 -0.104 0.000 1.017 62 F CB 1.185 40.157 39.000 -0.046 0.000 1.301 62 F HN 0.352 nan 8.300 nan 0.000 0.492 63 G N -0.196 108.534 108.800 -0.118 0.000 2.680 63 G HA2 0.675 4.636 3.960 0.001 0.000 0.290 63 G HA3 0.675 4.636 3.960 0.001 0.000 0.290 63 G C -2.391 172.331 174.900 -0.296 0.000 1.355 63 G CA -0.866 44.127 45.100 -0.178 0.000 0.903 63 G HN 0.541 nan 8.290 nan 0.000 0.474 64 F N -0.824 119.147 119.950 0.035 0.000 2.577 64 F HA 0.514 5.041 4.527 0.001 0.000 0.318 64 F C 0.120 175.931 175.800 0.018 0.000 1.065 64 F CA -0.743 57.285 58.000 0.046 0.000 0.929 64 F CB 2.442 41.460 39.000 0.029 0.000 1.237 64 F HN 0.103 nan 8.300 nan 0.000 0.468 65 L N 4.838 126.215 121.223 0.258 0.000 2.302 65 L HA 0.399 4.740 4.340 0.001 0.000 0.285 65 L C -0.068 176.903 176.870 0.168 0.000 1.090 65 L CA -0.674 54.261 54.840 0.158 0.000 0.866 65 L CB -0.064 42.066 42.059 0.119 0.000 1.244 65 L HN 0.422 nan 8.230 nan 0.000 0.435 66 R N 1.465 122.066 120.500 0.168 0.000 2.539 66 R HA 0.249 4.590 4.340 0.001 0.000 0.275 66 R C 0.092 176.531 176.300 0.231 0.000 1.077 66 R CA -0.315 55.903 56.100 0.197 0.000 1.097 66 R CB 1.429 31.883 30.300 0.256 0.000 1.018 66 R HN 0.380 nan 8.270 nan 0.000 0.483 67 S N 0.424 116.204 115.700 0.133 0.000 2.525 67 S HA 0.358 4.829 4.470 0.001 0.000 0.278 67 S C 1.082 175.598 174.600 -0.140 0.000 1.234 67 S CA -0.107 58.117 58.200 0.040 0.000 1.058 67 S CB 1.256 64.455 63.200 -0.000 0.000 0.983 67 S HN 0.616 nan 8.310 nan 0.000 0.495 68 A N 3.376 126.094 122.820 -0.172 0.000 1.968 68 A HA -0.035 4.286 4.320 0.001 0.000 0.217 68 A C 1.809 179.178 177.584 -0.359 0.000 1.169 68 A CA 1.418 53.182 52.037 -0.455 0.000 0.638 68 A CB -0.462 18.465 19.000 -0.121 0.000 0.812 68 A HN 0.954 nan 8.150 nan 0.000 0.446 69 D N -0.540 119.750 120.400 -0.183 0.000 2.312 69 D HA -0.028 4.613 4.640 0.001 0.000 0.211 69 D C 0.872 177.091 176.300 -0.135 0.000 0.964 69 D CA 1.295 55.219 54.000 -0.128 0.000 0.877 69 D CB -0.187 40.571 40.800 -0.070 0.000 0.924 69 D HN 0.275 nan 8.370 nan 0.000 0.515 70 S N -0.398 115.204 115.700 -0.163 0.000 2.574 70 S HA 0.154 4.625 4.470 0.001 0.000 0.242 70 S C 0.196 174.695 174.600 -0.168 0.000 0.982 70 S CA -0.295 57.828 58.200 -0.129 0.000 0.977 70 S CB 0.312 63.462 63.200 -0.083 0.000 0.814 70 S HN 0.181 nan 8.310 nan 0.000 0.464 71 S N 1.295 116.817 115.700 -0.297 0.000 3.641 71 S HA -0.238 4.233 4.470 0.001 0.000 0.346 71 S C -0.179 174.300 174.600 -0.202 0.000 1.074 71 S CA 0.716 58.718 58.200 -0.329 0.000 1.026 71 S CB -1.777 61.355 63.200 -0.114 0.000 0.908 71 S HN 0.693 nan 8.310 nan 0.000 0.479 72 Y N -4.303 115.996 120.300 -0.001 0.000 4.177 72 Y HA -0.236 4.314 4.550 0.001 0.000 0.227 72 Y C 0.470 176.356 175.900 -0.023 0.000 1.154 72 Y CA 0.431 58.528 58.100 -0.005 0.000 1.887 72 Y CB -2.101 36.362 38.460 0.006 0.000 1.594 72 Y HN 0.548 nan 8.280 nan 0.000 0.668 73 L N 1.204 122.449 121.223 0.037 0.000 2.416 73 L HA 0.633 4.974 4.340 0.001 0.000 0.272 73 L C 0.844 177.702 176.870 -0.021 0.000 1.161 73 L CA -0.128 54.711 54.840 -0.002 0.000 0.845 73 L CB 0.761 42.799 42.059 -0.034 0.000 1.119 73 L HN 0.266 nan 8.230 nan 0.000 0.464 74 A N 4.403 127.192 122.820 -0.051 0.000 2.505 74 A HA 0.510 4.831 4.320 0.001 0.000 0.271 74 A C 0.464 177.986 177.584 -0.102 0.000 1.112 74 A CA 0.474 52.443 52.037 -0.113 0.000 0.781 74 A CB -1.157 17.761 19.000 -0.137 0.000 1.059 74 A HN 0.971 nan 8.150 nan 0.000 0.508 75 G N 2.234 110.970 108.800 -0.107 0.000 2.537 75 G HA2 0.630 4.591 3.960 0.001 0.000 0.308 75 G HA3 0.630 4.591 3.960 0.001 0.000 0.308 75 G C -1.677 173.206 174.900 -0.029 0.000 1.237 75 G CA -1.312 43.754 45.100 -0.056 0.000 0.968 75 G HN 0.361 nan 8.290 nan 0.000 0.481 76 P HA -0.011 nan 4.420 nan 0.000 0.226 76 P C 0.307 177.654 177.300 0.078 0.000 1.153 76 P CA 0.968 64.053 63.100 -0.025 0.000 0.777 76 P CB 0.282 31.798 31.700 -0.305 0.000 0.794 77 D N -1.721 118.767 120.400 0.147 0.000 2.388 77 D HA 0.063 4.704 4.640 0.001 0.000 0.221 77 D C -0.190 176.234 176.300 0.208 0.000 1.133 77 D CA -0.400 53.756 54.000 0.259 0.000 0.831 77 D CB -0.693 40.212 40.800 0.175 0.000 0.962 77 D HN -0.050 nan 8.370 nan 0.000 0.502 78 D N 0.714 121.212 120.400 0.163 0.000 2.351 78 D HA 0.185 4.826 4.640 0.001 0.000 0.251 78 D C 0.226 176.733 176.300 0.344 0.000 1.137 78 D CA -0.349 53.739 54.000 0.146 0.000 0.879 78 D CB 1.190 41.959 40.800 -0.051 0.000 1.181 78 D HN 0.068 nan 8.370 nan 0.000 0.448 79 I N 2.872 123.656 120.570 0.356 0.000 2.471 79 I HA -0.019 4.152 4.170 0.001 0.000 0.286 79 I C 0.127 176.513 176.117 0.449 0.000 1.079 79 I CA -0.386 61.159 61.300 0.407 0.000 1.398 79 I CB 0.113 38.273 38.000 0.267 0.000 1.403 79 I HN 0.240 nan 8.210 nan 0.000 0.530 80 Y N 7.199 127.683 120.300 0.308 0.000 2.442 80 Y HA 0.428 4.979 4.550 0.002 0.000 0.330 80 Y C -0.439 175.428 175.900 -0.055 0.000 1.129 80 Y CA -0.331 57.742 58.100 -0.045 0.000 1.365 80 Y CB 0.649 39.118 38.460 0.014 0.000 1.233 80 Y HN 0.283 nan 8.280 nan 0.000 0.529 81 V N 7.079 126.487 119.914 -0.843 0.000 2.378 81 V HA 0.264 4.385 4.120 0.001 0.000 0.288 81 V C -0.402 175.143 176.094 -0.915 0.000 1.016 81 V CA -0.792 61.125 62.300 -0.639 0.000 0.840 81 V CB 1.172 32.827 31.823 -0.280 0.000 0.994 81 V HN 0.920 nan 8.190 nan 0.000 0.431 82 S N 5.134 120.411 115.700 -0.706 0.000 2.576 82 S HA 0.290 4.760 4.470 0.001 0.000 0.276 82 S C -1.759 172.756 174.600 -0.143 0.000 1.339 82 S CA -1.004 56.968 58.200 -0.380 0.000 1.039 82 S CB 1.058 64.205 63.200 -0.088 0.000 0.902 82 S HN 0.526 nan 8.310 nan 0.000 0.516 83 P HA -0.076 nan 4.420 nan 0.000 0.220 83 P C 1.189 178.488 177.300 -0.002 0.000 1.144 83 P CA 1.105 64.211 63.100 0.010 0.000 0.800 83 P CB -0.089 31.647 31.700 0.060 0.000 0.772 84 S N -0.486 115.211 115.700 -0.005 0.000 2.357 84 S HA -0.168 4.303 4.470 0.001 0.000 0.221 84 S C 1.902 176.493 174.600 -0.014 0.000 1.031 84 S CA 1.092 59.285 58.200 -0.012 0.000 0.982 84 S CB -0.810 62.387 63.200 -0.005 0.000 0.853 84 S HN 0.334 nan 8.310 nan 0.000 0.458 85 Q N 0.521 120.326 119.800 0.009 0.000 2.226 85 Q HA 0.015 4.356 4.340 0.001 0.000 0.204 85 Q C 2.002 178.071 176.000 0.114 0.000 0.975 85 Q CA 1.017 56.872 55.803 0.086 0.000 0.866 85 Q CB -0.386 28.397 28.738 0.075 0.000 0.915 85 Q HN 0.535 nan 8.270 nan 0.000 0.440 86 I N 0.066 120.657 120.570 0.035 0.000 2.202 86 I HA -0.250 3.921 4.170 0.001 0.000 0.242 86 I C 2.270 178.407 176.117 0.033 0.000 1.091 86 I CA 1.150 62.470 61.300 0.034 0.000 1.368 86 I CB -0.115 37.883 38.000 -0.003 0.000 1.058 86 I HN 0.084 nan 8.210 nan 0.000 0.410 87 R N 0.051 120.551 120.500 0.001 0.000 2.115 87 R HA -0.100 4.241 4.340 0.001 0.000 0.226 87 R C 2.400 178.660 176.300 -0.067 0.000 1.100 87 R CA 0.857 56.944 56.100 -0.022 0.000 0.980 87 R CB -0.182 30.103 30.300 -0.026 0.000 0.875 87 R HN 0.125 nan 8.270 nan 0.000 0.445 88 R N 0.070 120.492 120.500 -0.130 0.000 2.070 88 R HA -0.075 4.265 4.340 0.001 0.000 0.233 88 R C 0.907 176.942 176.300 -0.442 0.000 1.137 88 R CA 1.665 57.555 56.100 -0.351 0.000 0.945 88 R CB -0.119 29.852 30.300 -0.550 0.000 0.845 88 R HN 0.111 nan 8.270 nan 0.000 0.430 89 F N 0.460 120.406 119.950 -0.007 0.000 2.639 89 F HA 0.278 4.806 4.527 0.001 0.000 0.300 89 F C 0.253 176.053 175.800 0.001 0.000 1.109 89 F CA -0.379 57.620 58.000 -0.003 0.000 1.335 89 F CB -0.475 38.520 39.000 -0.007 0.000 1.014 89 F HN 0.101 nan 8.300 nan 0.000 0.537 90 N N 2.266 121.025 118.700 0.098 0.000 2.669 90 N HA -0.213 4.527 4.740 0.001 0.000 0.266 90 N C -0.562 174.998 175.510 0.083 0.000 1.024 90 N CA -0.083 53.008 53.050 0.068 0.000 0.766 90 N CB -0.588 37.929 38.487 0.050 0.000 0.898 90 N HN 0.320 nan 8.380 nan 0.000 0.548 91 L N 1.409 122.681 121.223 0.082 0.000 2.417 91 L HA 0.349 4.690 4.340 0.001 0.000 0.268 91 L C 1.079 177.969 176.870 0.033 0.000 1.158 91 L CA -0.015 54.858 54.840 0.056 0.000 0.819 91 L CB 0.877 42.962 42.059 0.043 0.000 1.112 91 L HN 0.135 nan 8.230 nan 0.000 0.458 92 R N 0.339 120.854 120.500 0.024 0.000 2.750 92 R HA 0.262 4.603 4.340 0.001 0.000 0.281 92 R C -0.506 175.793 176.300 -0.002 0.000 0.972 92 R CA -0.805 55.309 56.100 0.022 0.000 0.912 92 R CB 2.083 32.412 30.300 0.048 0.000 1.187 92 R HN 0.553 nan 8.270 nan 0.000 0.464 93 T N 0.264 114.815 114.554 -0.005 0.000 2.758 93 T HA 0.193 4.544 4.350 0.001 0.000 0.281 93 T C 1.007 175.681 174.700 -0.042 0.000 0.963 93 T CA 1.635 63.719 62.100 -0.027 0.000 1.201 93 T CB -0.282 68.573 68.868 -0.021 0.000 0.906 93 T HN 0.845 nan 8.240 nan 0.000 0.528 94 G N 4.138 112.896 108.800 -0.069 0.000 2.370 94 G HA2 -0.104 3.856 3.960 0.001 0.000 0.174 94 G HA3 -0.104 3.856 3.960 0.001 0.000 0.174 94 G C -0.282 174.564 174.900 -0.090 0.000 1.002 94 G CA -0.288 44.758 45.100 -0.090 0.000 0.730 94 G HN 0.684 nan 8.290 nan 0.000 0.497 95 D N 1.278 121.626 120.400 -0.086 0.000 2.339 95 D HA 0.509 5.150 4.640 0.001 0.000 0.245 95 D C 0.113 176.324 176.300 -0.150 0.000 1.115 95 D CA 0.599 54.529 54.000 -0.116 0.000 0.917 95 D CB 1.215 41.957 40.800 -0.095 0.000 1.192 95 D HN 0.022 nan 8.370 nan 0.000 0.428 96 T N 1.928 116.339 114.554 -0.238 0.000 2.853 96 T HA 0.439 4.790 4.350 0.001 0.000 0.317 96 T C 0.311 174.799 174.700 -0.353 0.000 1.059 96 T CA -0.447 61.459 62.100 -0.324 0.000 0.954 96 T CB 0.081 68.603 68.868 -0.576 0.000 0.994 96 T HN 0.102 nan 8.240 nan 0.000 0.479 97 I N 2.461 122.897 120.570 -0.224 0.000 2.437 97 I HA 0.491 4.662 4.170 0.001 0.000 0.298 97 I C 0.430 176.450 176.117 -0.161 0.000 0.984 97 I CA 0.067 61.251 61.300 -0.193 0.000 1.214 97 I CB 1.814 39.737 38.000 -0.129 0.000 1.365 97 I HN 0.510 nan 8.210 nan 0.000 0.469 98 S N 2.257 117.859 115.700 -0.163 0.000 2.632 98 S HA 0.984 5.455 4.470 0.001 0.000 0.289 98 S C -0.205 174.337 174.600 -0.097 0.000 1.115 98 S CA -0.406 57.725 58.200 -0.114 0.000 0.889 98 S CB 2.125 65.243 63.200 -0.137 0.000 1.116 98 S HN 1.117 nan 8.310 nan 0.000 0.486 99 G N 0.984 109.751 108.800 -0.054 0.000 2.357 99 G HA2 0.164 4.125 3.960 0.001 0.000 0.289 99 G HA3 0.164 4.125 3.960 0.001 0.000 0.289 99 G C -2.058 172.934 174.900 0.153 0.000 1.302 99 G CA -1.117 43.969 45.100 -0.023 0.000 0.936 99 G HN 0.612 nan 8.290 nan 0.000 0.513 100 K N 0.047 120.582 120.400 0.225 0.000 2.326 100 K HA 0.505 4.826 4.320 0.001 0.000 0.275 100 K C 0.226 176.960 176.600 0.224 0.000 1.018 100 K CA 0.234 56.717 56.287 0.327 0.000 0.962 100 K CB 0.820 33.490 32.500 0.282 0.000 0.953 100 K HN 0.634 nan 8.250 nan 0.000 0.475 101 I N -0.633 120.079 120.570 0.237 0.000 2.498 101 I HA 0.448 4.619 4.170 0.001 0.000 0.290 101 I C -0.473 175.830 176.117 0.310 0.000 1.032 101 I CA -1.315 60.145 61.300 0.266 0.000 1.073 101 I CB 1.861 40.040 38.000 0.299 0.000 1.251 101 I HN 0.532 nan 8.210 nan 0.000 0.426 102 R N 4.187 124.830 120.500 0.238 0.000 2.536 102 R HA 0.760 5.100 4.340 0.001 0.000 0.279 102 R C -2.878 173.351 176.300 -0.118 0.000 1.001 102 R CA -1.762 54.405 56.100 0.112 0.000 1.027 102 R CB 0.461 30.794 30.300 0.055 0.000 1.096 102 R HN 0.300 nan 8.270 nan 0.000 0.502 103 P HA 0.190 nan 4.420 nan 0.000 0.274 103 P C -2.510 174.468 177.300 -0.536 0.000 1.237 103 P CA -1.488 61.023 63.100 -0.981 0.000 0.793 103 P CB 0.088 31.469 31.700 -0.530 0.000 0.977 104 P HA 0.260 nan 4.420 nan 0.000 0.280 104 P C -0.739 176.468 177.300 -0.155 0.000 1.244 104 P CA -0.252 62.717 63.100 -0.219 0.000 0.784 104 P CB 0.416 32.041 31.700 -0.124 0.000 0.913 105 K N 2.010 122.348 120.400 -0.104 0.000 2.298 105 K HA 0.090 4.411 4.320 0.001 0.000 0.280 105 K C 0.360 176.921 176.600 -0.066 0.000 1.032 105 K CA -0.244 55.997 56.287 -0.077 0.000 0.958 105 K CB 0.090 32.556 32.500 -0.057 0.000 0.978 105 K HN 0.500 nan 8.250 nan 0.000 0.472 106 E N 1.501 121.668 120.200 -0.055 0.000 2.868 106 E HA -0.051 4.299 4.350 0.001 0.000 0.246 106 E C 0.520 177.093 176.600 -0.044 0.000 0.962 106 E CA 0.525 56.898 56.400 -0.044 0.000 0.955 106 E CB -0.235 29.444 29.700 -0.036 0.000 0.903 106 E HN 0.772 nan 8.360 nan 0.000 0.524 107 G N 2.811 111.583 108.800 -0.047 0.000 2.229 107 G HA2 -0.216 3.745 3.960 0.001 0.000 0.189 107 G HA3 -0.216 3.745 3.960 0.001 0.000 0.189 107 G C -0.009 174.850 174.900 -0.069 0.000 1.000 107 G CA 0.017 45.086 45.100 -0.051 0.000 0.663 107 G HN 0.562 nan 8.290 nan 0.000 0.493 108 E N -1.125 119.029 120.200 -0.077 0.000 2.285 108 E HA 0.772 5.123 4.350 0.001 0.000 0.254 108 E C 0.987 177.518 176.600 -0.115 0.000 1.011 108 E CA -0.866 55.474 56.400 -0.100 0.000 0.873 108 E CB 1.623 31.265 29.700 -0.098 0.000 1.229 108 E HN 0.127 nan 8.360 nan 0.000 0.422 109 R N -0.438 119.955 120.500 -0.178 0.000 2.302 109 R HA 0.140 4.481 4.340 0.001 0.000 0.187 109 R C -0.269 175.845 176.300 -0.309 0.000 0.904 109 R CA 0.202 56.073 56.100 -0.381 0.000 1.105 109 R CB 0.459 30.289 30.300 -0.783 0.000 1.239 109 R HN 0.400 nan 8.270 nan 0.000 0.620 110 Y N -0.416 119.985 120.300 0.169 0.000 2.457 110 Y HA 0.362 4.913 4.550 0.001 0.000 0.333 110 Y C -0.357 175.766 175.900 0.372 0.000 1.119 110 Y CA -1.185 57.124 58.100 0.348 0.000 1.143 110 Y CB 0.789 39.503 38.460 0.423 0.000 1.230 110 Y HN -0.144 nan 8.280 nan 0.000 0.469 111 F N 1.666 121.912 119.950 0.493 0.000 2.572 111 F HA 0.327 4.855 4.527 0.001 0.000 0.370 111 F C 0.632 176.638 175.800 0.344 0.000 1.103 111 F CA 0.124 58.325 58.000 0.336 0.000 1.286 111 F CB 0.395 39.563 39.000 0.280 0.000 1.105 111 F HN 0.541 nan 8.300 nan 0.000 0.583 112 A N 4.565 127.602 122.820 0.361 0.000 2.325 112 A HA 0.594 4.915 4.320 0.001 0.000 0.333 112 A C -1.169 176.566 177.584 0.252 0.000 1.155 112 A CA -0.855 51.383 52.037 0.335 0.000 0.814 112 A CB 1.091 20.274 19.000 0.306 0.000 1.206 112 A HN 0.708 nan 8.150 nan 0.000 0.482 113 L N 2.409 123.742 121.223 0.183 0.000 2.477 113 L HA 0.181 4.521 4.340 0.001 0.000 0.272 113 L C 0.755 177.696 176.870 0.118 0.000 1.157 113 L CA 0.189 55.108 54.840 0.132 0.000 0.889 113 L CB 0.457 42.556 42.059 0.066 0.000 1.158 113 L HN 0.778 nan 8.230 nan 0.000 0.473 114 L N 4.259 125.558 121.223 0.128 0.000 2.145 114 L HA 0.272 4.613 4.340 0.001 0.000 0.201 114 L C 0.504 177.434 176.870 0.101 0.000 1.075 114 L CA 1.064 55.972 54.840 0.113 0.000 0.773 114 L CB -0.119 42.013 42.059 0.121 0.000 0.936 114 L HN 0.743 nan 8.230 nan 0.000 0.451 115 K N -0.989 119.467 120.400 0.094 0.000 2.513 115 K HA 0.453 4.773 4.320 0.001 0.000 0.251 115 K C -1.553 175.054 176.600 0.012 0.000 0.939 115 K CA -0.651 55.680 56.287 0.074 0.000 0.793 115 K CB 1.932 34.478 32.500 0.076 0.000 1.241 115 K HN -0.221 nan 8.250 nan 0.000 0.431 116 V N 4.872 124.759 119.914 -0.045 0.000 2.338 116 V HA 0.115 4.235 4.120 0.001 0.000 0.255 116 V C 0.524 176.456 176.094 -0.271 0.000 1.082 116 V CA -0.517 61.652 62.300 -0.219 0.000 0.951 116 V CB 0.522 32.065 31.823 -0.467 0.000 1.102 116 V HN 0.753 nan 8.190 nan 0.000 0.489 117 N N 2.642 121.232 118.700 -0.185 0.000 2.409 117 N HA 0.065 4.806 4.740 0.001 0.000 0.174 117 N C 0.477 175.879 175.510 -0.180 0.000 1.037 117 N CA 0.508 53.461 53.050 -0.162 0.000 0.898 117 N CB 0.684 39.087 38.487 -0.139 0.000 1.010 117 N HN 0.627 nan 8.380 nan 0.000 0.445 118 E N 0.550 120.625 120.200 -0.207 0.000 2.275 118 E HA 0.358 4.709 4.350 0.001 0.000 0.270 118 E C -1.170 175.279 176.600 -0.251 0.000 0.882 118 E CA -0.434 55.847 56.400 -0.198 0.000 0.758 118 E CB 3.187 32.784 29.700 -0.172 0.000 1.195 118 E HN -0.277 nan 8.360 nan 0.000 0.419 119 V N 3.664 123.443 119.914 -0.225 0.000 2.483 119 V HA 0.216 4.337 4.120 0.001 0.000 0.297 119 V C 0.263 176.228 176.094 -0.214 0.000 1.027 119 V CA -0.890 61.275 62.300 -0.225 0.000 0.855 119 V CB 1.345 33.061 31.823 -0.179 0.000 0.995 119 V HN 0.705 nan 8.190 nan 0.000 0.424 120 N N 4.504 122.999 118.700 -0.342 0.000 2.721 120 N HA -0.255 4.486 4.740 0.001 0.000 0.249 120 N C 0.288 175.693 175.510 -0.175 0.000 1.072 120 N CA 1.190 54.001 53.050 -0.398 0.000 0.710 120 N CB -0.929 37.179 38.487 -0.632 0.000 0.993 120 N HN 0.871 nan 8.380 nan 0.000 0.547 121 F N -3.007 116.881 119.950 -0.104 0.000 3.006 121 F HA -0.294 4.234 4.527 0.002 0.000 0.289 121 F C 0.934 176.722 175.800 -0.021 0.000 0.772 121 F CA 1.340 59.306 58.000 -0.058 0.000 1.162 121 F CB -1.218 37.754 39.000 -0.047 0.000 1.382 121 F HN 0.230 nan 8.300 nan 0.000 0.406 122 D N -0.232 120.225 120.400 0.096 0.000 2.758 122 D HA 0.384 5.025 4.640 0.001 0.000 0.262 122 D C -0.110 176.216 176.300 0.043 0.000 1.113 122 D CA -0.677 53.391 54.000 0.115 0.000 1.114 122 D CB 1.172 42.109 40.800 0.229 0.000 1.363 122 D HN -0.016 nan 8.370 nan 0.000 0.617 123 K N 0.898 121.328 120.400 0.050 0.000 2.448 123 K HA 0.126 4.447 4.320 0.001 0.000 0.278 123 K C -1.665 174.934 176.600 -0.003 0.000 1.009 123 K CA -0.827 55.472 56.287 0.019 0.000 0.995 123 K CB 0.593 33.114 32.500 0.036 0.000 0.917 123 K HN 0.125 nan 8.250 nan 0.000 0.481 124 P HA -0.182 nan 4.420 nan 0.000 0.218 124 P C 0.534 177.874 177.300 0.066 0.000 1.148 124 P CA 1.200 64.186 63.100 -0.190 0.000 0.822 124 P CB 0.301 31.783 31.700 -0.363 0.000 0.784 125 E N -0.861 119.438 120.200 0.165 0.000 2.170 125 E HA -0.022 4.329 4.350 0.001 0.000 0.191 125 E C 1.020 177.702 176.600 0.136 0.000 0.981 125 E CA 0.271 56.804 56.400 0.221 0.000 0.830 125 E CB -0.579 29.218 29.700 0.162 0.000 0.775 125 E HN 0.269 nan 8.360 nan 0.000 0.470 130 K N 0.820 121.222 120.400 0.004 0.000 2.258 130 K HA 0.421 4.742 4.320 0.001 0.000 0.264 130 K C 0.114 176.748 176.600 0.056 0.000 1.007 130 K CA -0.273 56.031 56.287 0.028 0.000 0.941 130 K CB 0.774 33.284 32.500 0.017 0.000 0.966 130 K HN 0.336 nan 8.250 nan 0.000 0.480 131 I N 3.051 123.670 120.570 0.080 0.000 2.498 131 I HA 0.053 4.224 4.170 0.001 0.000 0.301 131 I C 1.358 177.536 176.117 0.102 0.000 0.984 131 I CA -0.228 61.145 61.300 0.122 0.000 1.204 131 I CB 1.187 39.307 38.000 0.201 0.000 1.362 131 I HN 0.687 nan 8.210 nan 0.000 0.471 132 L N 3.476 124.729 121.223 0.051 0.000 2.275 132 L HA -0.123 4.217 4.340 0.001 0.000 0.215 132 L C 1.974 178.828 176.870 -0.027 0.000 1.119 132 L CA 1.229 56.054 54.840 -0.024 0.000 0.790 132 L CB -0.211 41.785 42.059 -0.105 0.000 0.919 132 L HN 0.453 nan 8.230 nan 0.000 0.443 133 F N 0.824 120.778 119.950 0.008 0.000 2.115 133 F HA -0.224 4.304 4.527 0.001 0.000 0.300 133 F C 1.483 177.289 175.800 0.011 0.000 1.092 133 F CA 1.326 59.331 58.000 0.009 0.000 1.245 133 F CB -0.117 38.890 39.000 0.012 0.000 0.995 133 F HN 0.251 nan 8.300 nan 0.000 0.481 134 E N 0.494 120.811 120.200 0.196 0.000 2.260 134 E HA 0.313 4.664 4.350 0.001 0.000 0.266 134 E C -1.512 175.131 176.600 0.072 0.000 0.887 134 E CA -0.706 55.762 56.400 0.112 0.000 0.777 134 E CB 1.273 31.030 29.700 0.095 0.000 1.205 134 E HN 0.003 nan 8.360 nan 0.000 0.414 135 N N 3.130 121.862 118.700 0.054 0.000 2.324 135 N HA 0.316 5.057 4.740 0.001 0.000 0.285 135 N C -0.690 174.838 175.510 0.030 0.000 1.076 135 N CA -0.588 52.485 53.050 0.038 0.000 0.864 135 N CB 1.941 40.448 38.487 0.034 0.000 1.632 135 N HN 0.477 nan 8.380 nan 0.000 0.478 136 L N 2.007 123.239 121.223 0.015 0.000 2.530 136 L HA 0.174 4.514 4.340 0.001 0.000 0.273 136 L C 0.561 177.422 176.870 -0.014 0.000 1.141 136 L CA 0.256 55.096 54.840 -0.001 0.000 0.905 136 L CB -0.301 41.753 42.059 -0.007 0.000 1.202 136 L HN 0.526 nan 8.230 nan 0.000 0.473 137 T N 1.344 115.877 114.554 -0.035 0.000 2.841 137 T HA 0.640 4.990 4.350 0.001 0.000 0.283 137 T C -2.355 172.209 174.700 -0.226 0.000 1.000 137 T CA -1.938 60.103 62.100 -0.098 0.000 0.977 137 T CB 2.006 70.870 68.868 -0.006 0.000 0.979 137 T HN 0.176 nan 8.240 nan 0.000 0.446 138 P HA 0.336 nan 4.420 nan 0.000 0.288 138 P C 0.895 177.909 177.300 -0.477 0.000 1.291 138 P CA -0.781 62.154 63.100 -0.275 0.000 0.766 138 P CB 0.493 32.085 31.700 -0.179 0.000 1.242 139 L N -1.528 119.530 121.223 -0.275 0.000 2.549 139 L HA -0.085 4.256 4.340 0.001 0.000 0.229 139 L C 0.154 176.943 176.870 -0.135 0.000 1.158 139 L CA 0.680 55.401 54.840 -0.197 0.000 0.842 139 L CB -1.049 40.967 42.059 -0.072 0.000 0.952 139 L HN 0.449 nan 8.230 nan 0.000 0.452 140 H N -1.579 117.478 119.070 -0.022 0.000 2.984 140 H HA -0.111 4.446 4.556 0.001 0.000 0.297 140 H C 0.402 175.717 175.328 -0.022 0.000 1.295 140 H CA 0.652 56.683 56.048 -0.029 0.000 1.158 140 H CB -1.621 28.116 29.762 -0.041 0.000 1.361 140 H HN 0.424 nan 8.280 nan 0.000 0.416 141 A N 0.181 123.030 122.820 0.048 0.000 3.165 141 A HA 0.262 4.583 4.320 0.001 0.000 0.212 141 A C 0.758 178.350 177.584 0.014 0.000 0.935 141 A CA -0.027 52.032 52.037 0.036 0.000 1.100 141 A CB 0.503 19.525 19.000 0.037 0.000 1.260 141 A HN 0.243 nan 8.150 nan 0.000 0.532 142 N N 1.083 119.786 118.700 0.005 0.000 2.185 142 N HA 0.111 4.852 4.740 0.001 0.000 0.243 142 N C 0.976 176.482 175.510 -0.006 0.000 1.276 142 N CA 0.995 54.041 53.050 -0.007 0.000 0.941 142 N CB -0.003 38.475 38.487 -0.015 0.000 1.129 142 N HN 0.424 nan 8.380 nan 0.000 0.417 143 S N 0.346 116.035 115.700 -0.018 0.000 2.498 143 S HA 0.150 4.621 4.470 0.001 0.000 0.281 143 S C 0.163 174.741 174.600 -0.037 0.000 1.265 143 S CA -0.615 57.569 58.200 -0.028 0.000 1.071 143 S CB -0.003 63.170 63.200 -0.045 0.000 0.894 143 S HN 0.525 nan 8.310 nan 0.000 0.491 144 R N 2.195 122.685 120.500 -0.016 0.000 2.637 144 R HA 0.457 4.797 4.340 0.001 0.000 0.269 144 R C -1.047 175.230 176.300 -0.040 0.000 1.089 144 R CA -0.777 55.320 56.100 -0.004 0.000 1.177 144 R CB 0.088 30.410 30.300 0.038 0.000 1.091 144 R HN 0.547 nan 8.270 nan 0.000 0.540 145 L N 2.073 123.295 121.223 -0.001 0.000 2.272 145 L HA 0.426 4.767 4.340 0.001 0.000 0.284 145 L C 0.511 177.528 176.870 0.244 0.000 1.045 145 L CA -0.149 54.737 54.840 0.077 0.000 0.842 145 L CB 1.027 43.144 42.059 0.097 0.000 1.224 145 L HN 0.576 nan 8.230 nan 0.000 0.430 146 R N 3.048 123.735 120.500 0.311 0.000 2.459 146 R HA 0.771 5.112 4.340 0.001 0.000 0.281 146 R C -0.613 175.780 176.300 0.155 0.000 1.050 146 R CA -0.298 55.923 56.100 0.202 0.000 1.055 146 R CB 0.891 31.291 30.300 0.166 0.000 1.045 146 R HN 0.545 nan 8.270 nan 0.000 0.495 153 S N -0.994 114.663 115.700 -0.071 0.000 2.596 153 S HA 0.583 5.054 4.470 0.001 0.000 0.262 153 S C 1.389 175.953 174.600 -0.059 0.000 1.218 153 S CA 0.695 58.853 58.200 -0.070 0.000 0.998 153 S CB 1.520 64.665 63.200 -0.092 0.000 1.060 153 S HN 0.405 nan 8.310 nan 0.000 0.552 154 T N -1.064 113.456 114.554 -0.056 0.000 3.037 154 T HA 0.164 4.514 4.350 0.001 0.000 0.252 154 T C 1.310 175.981 174.700 -0.049 0.000 1.073 154 T CA 0.501 62.572 62.100 -0.047 0.000 1.091 154 T CB -0.551 68.292 68.868 -0.041 0.000 0.935 154 T HN 0.628 nan 8.240 nan 0.000 0.488 155 E N 0.749 120.913 120.200 -0.060 0.000 2.274 155 E HA -0.083 4.268 4.350 0.001 0.000 0.194 155 E C 1.526 178.094 176.600 -0.053 0.000 0.996 155 E CA 0.560 56.924 56.400 -0.060 0.000 0.840 155 E CB 0.008 29.665 29.700 -0.072 0.000 0.772 155 E HN 0.436 nan 8.360 nan 0.000 0.491 156 D N 0.733 121.099 120.400 -0.058 0.000 2.312 156 D HA -0.072 4.569 4.640 0.001 0.000 0.211 156 D C 1.857 178.138 176.300 -0.032 0.000 0.964 156 D CA 0.355 54.325 54.000 -0.049 0.000 0.877 156 D CB 0.176 40.941 40.800 -0.058 0.000 0.924 156 D HN 0.199 nan 8.370 nan 0.000 0.515 157 L N 0.192 121.396 121.223 -0.031 0.000 2.127 157 L HA -0.182 4.159 4.340 0.001 0.000 0.211 157 L C 2.436 179.304 176.870 -0.003 0.000 1.089 157 L CA 1.127 55.953 54.840 -0.023 0.000 0.757 157 L CB -0.525 41.521 42.059 -0.020 0.000 0.899 157 L HN 0.009 nan 8.230 nan 0.000 0.434 158 T N -0.360 114.196 114.554 0.003 0.000 2.777 158 T HA -0.104 4.247 4.350 0.001 0.000 0.266 158 T C 2.002 176.715 174.700 0.021 0.000 1.040 158 T CA 1.228 63.340 62.100 0.021 0.000 1.141 158 T CB -0.165 68.712 68.868 0.014 0.000 0.868 158 T HN 0.445 nan 8.240 nan 0.000 0.444 159 A N 1.682 124.507 122.820 0.007 0.000 1.929 159 A HA -0.036 4.285 4.320 0.001 0.000 0.216 159 A C 2.392 179.989 177.584 0.021 0.000 1.176 159 A CA 0.865 52.910 52.037 0.014 0.000 0.628 159 A CB -0.237 18.765 19.000 0.002 0.000 0.816 159 A HN 0.147 nan 8.150 nan 0.000 0.444 160 R N -0.392 120.112 120.500 0.006 0.000 2.073 160 R HA -0.007 4.334 4.340 0.001 0.000 0.229 160 R C 2.075 178.382 176.300 0.012 0.000 1.120 160 R CA 1.275 57.373 56.100 -0.002 0.000 0.967 160 R CB -1.360 28.919 30.300 -0.035 0.000 0.862 160 R HN 0.405 nan 8.270 nan 0.000 0.436 161 V N 1.588 121.518 119.914 0.026 0.000 2.343 161 V HA -0.177 3.944 4.120 0.001 0.000 0.247 161 V C 2.481 178.636 176.094 0.101 0.000 1.051 161 V CA 1.303 63.649 62.300 0.075 0.000 1.036 161 V CB -0.482 31.388 31.823 0.079 0.000 0.654 161 V HN 0.180 nan 8.190 nan 0.000 0.451 162 L N -0.383 120.881 121.223 0.067 0.000 2.083 162 L HA -0.195 4.146 4.340 0.001 0.000 0.209 162 L C 2.336 179.241 176.870 0.059 0.000 1.083 162 L CA 1.577 56.451 54.840 0.057 0.000 0.752 162 L CB -0.385 41.703 42.059 0.047 0.000 0.899 162 L HN 0.355 nan 8.230 nan 0.000 0.433 163 D N -0.342 120.097 120.400 0.066 0.000 2.117 163 D HA -0.170 4.471 4.640 0.001 0.000 0.197 163 D C 2.245 178.609 176.300 0.106 0.000 0.987 163 D CA 1.360 55.409 54.000 0.082 0.000 0.829 163 D CB 0.027 40.874 40.800 0.078 0.000 0.961 163 D HN 0.315 nan 8.370 nan 0.000 0.460 164 L N -0.020 121.275 121.223 0.119 0.000 2.162 164 L HA 0.057 4.398 4.340 0.001 0.000 0.205 164 L C 2.516 179.462 176.870 0.126 0.000 1.086 164 L CA 0.750 55.702 54.840 0.186 0.000 0.778 164 L CB -0.384 41.797 42.059 0.203 0.000 0.928 164 L HN -0.073 nan 8.230 nan 0.000 0.446 165 A N 0.211 123.058 122.820 0.045 0.000 1.840 165 A HA -0.076 4.245 4.320 0.001 0.000 0.214 165 A C 1.334 178.792 177.584 -0.210 0.000 1.198 165 A CA 1.526 53.376 52.037 -0.313 0.000 0.608 165 A CB -0.352 18.512 19.000 -0.226 0.000 0.839 165 A HN 0.442 nan 8.150 nan 0.000 0.443 166 S N -0.540 115.120 115.700 -0.067 0.000 2.524 166 S HA 0.565 5.035 4.470 0.001 0.000 0.227 166 S C -3.247 171.369 174.600 0.027 0.000 1.304 166 S CA -1.555 56.632 58.200 -0.022 0.000 1.185 166 S CB 1.300 64.491 63.200 -0.016 0.000 1.104 166 S HN 0.054 nan 8.310 nan 0.000 0.475 167 P HA 0.267 nan 4.420 nan 0.000 0.265 167 P C -0.776 176.560 177.300 0.061 0.000 1.193 167 P CA -0.119 63.023 63.100 0.069 0.000 0.765 167 P CB 0.282 32.033 31.700 0.085 0.000 0.823 168 I N 2.450 123.059 120.570 0.065 0.000 2.336 168 I HA 0.526 4.696 4.170 0.001 0.000 0.292 168 I C 1.052 177.197 176.117 0.047 0.000 0.991 168 I CA 0.343 61.677 61.300 0.056 0.000 1.227 168 I CB 1.350 39.389 38.000 0.064 0.000 1.366 168 I HN 0.328 nan 8.210 nan 0.000 0.466 169 G N 4.808 113.628 108.800 0.033 0.000 2.568 169 G HA2 0.590 4.551 3.960 0.001 0.000 0.313 169 G HA3 0.590 4.551 3.960 0.001 0.000 0.313 169 G C -0.688 174.214 174.900 0.004 0.000 1.227 169 G CA -0.971 44.140 45.100 0.019 0.000 0.979 169 G HN 0.449 nan 8.290 nan 0.000 0.486 170 R N -0.323 120.173 120.500 -0.007 0.000 2.401 170 R HA 0.410 4.751 4.340 0.001 0.000 0.299 170 R C 0.987 177.292 176.300 0.008 0.000 1.064 170 R CA 1.041 57.134 56.100 -0.012 0.000 1.000 170 R CB 0.796 31.083 30.300 -0.022 0.000 0.973 170 R HN 1.181 nan 8.270 nan 0.000 0.438 171 G N 2.407 111.193 108.800 -0.024 0.000 2.212 171 G HA2 -0.275 3.686 3.960 0.001 0.000 0.255 171 G HA3 -0.275 3.686 3.960 0.001 0.000 0.255 171 G C -0.184 174.637 174.900 -0.131 0.000 1.062 171 G CA -0.290 44.767 45.100 -0.071 0.000 0.815 171 G HN 0.575 nan 8.290 nan 0.000 0.497 172 Q N -0.796 118.942 119.800 -0.103 0.000 2.274 172 Q HA 0.452 4.793 4.340 0.001 0.000 0.260 172 Q C 0.403 176.297 176.000 -0.176 0.000 0.974 172 Q CA -0.883 54.855 55.803 -0.108 0.000 0.876 172 Q CB 1.463 30.181 28.738 -0.033 0.000 1.297 172 Q HN 0.341 nan 8.270 nan 0.000 0.446 173 R N 1.262 121.608 120.500 -0.256 0.000 2.612 173 R HA 0.183 4.524 4.340 0.001 0.000 0.273 173 R C 0.168 176.435 176.300 -0.055 0.000 1.376 173 R CA -0.235 55.604 56.100 -0.436 0.000 1.171 173 R CB 0.062 29.885 30.300 -0.795 0.000 1.151 173 R HN 0.577 nan 8.270 nan 0.000 0.560 174 G N 2.125 110.964 108.800 0.065 0.000 2.432 174 G HA2 0.360 4.321 3.960 0.001 0.000 0.257 174 G HA3 0.360 4.321 3.960 0.001 0.000 0.257 174 G C -0.836 174.220 174.900 0.260 0.000 1.238 174 G CA -0.408 44.776 45.100 0.141 0.000 0.838 174 G HN 0.422 nan 8.290 nan 0.000 0.547 175 L N 2.356 123.674 121.223 0.157 0.000 2.476 175 L HA 0.529 4.870 4.340 0.001 0.000 0.269 175 L C -0.795 176.068 176.870 -0.013 0.000 0.965 175 L CA -0.759 54.125 54.840 0.074 0.000 0.845 175 L CB 1.788 43.895 42.059 0.081 0.000 1.259 175 L HN 0.441 nan 8.230 nan 0.000 0.403 176 I N 5.777 126.325 120.570 -0.037 0.000 2.307 176 I HA 0.239 4.410 4.170 0.001 0.000 0.287 176 I C -0.268 175.798 176.117 -0.085 0.000 1.054 176 I CA -0.732 60.533 61.300 -0.059 0.000 1.218 176 I CB 1.426 39.410 38.000 -0.027 0.000 1.398 176 I HN 0.220 nan 8.210 nan 0.000 0.475 177 V N 6.096 125.920 119.914 -0.149 0.000 2.479 177 V HA 0.457 4.578 4.120 0.001 0.000 0.281 177 V C 0.600 176.638 176.094 -0.094 0.000 1.031 177 V CA -0.100 62.118 62.300 -0.136 0.000 1.038 177 V CB 0.638 32.331 31.823 -0.217 0.000 0.981 177 V HN 0.815 nan 8.190 nan 0.000 0.478 178 A N 7.758 130.522 122.820 -0.093 0.000 2.402 178 A HA 0.861 5.181 4.320 0.001 0.000 0.291 178 A C -2.987 174.550 177.584 -0.079 0.000 1.051 178 A CA -1.622 50.378 52.037 -0.061 0.000 0.716 178 A CB 1.891 20.868 19.000 -0.038 0.000 1.223 178 A HN 0.611 nan 8.150 nan 0.000 0.425 179 P HA 0.466 nan 4.420 nan 0.000 0.276 179 P C -2.701 174.575 177.300 -0.040 0.000 1.252 179 P CA -1.484 61.579 63.100 -0.063 0.000 0.802 179 P CB -0.159 31.510 31.700 -0.052 0.000 1.035 180 P HA -0.007 nan 4.420 nan 0.000 0.265 180 P C -0.521 176.774 177.300 -0.009 0.000 1.193 180 P CA 0.403 63.488 63.100 -0.026 0.000 0.765 180 P CB -0.084 31.598 31.700 -0.031 0.000 0.823 181 K N 1.260 121.665 120.400 0.008 0.000 3.939 181 K HA -0.137 4.184 4.320 0.001 0.000 0.281 181 K C 0.121 176.755 176.600 0.056 0.000 0.981 181 K CA 0.706 57.015 56.287 0.037 0.000 0.833 181 K CB -2.136 30.381 32.500 0.029 0.000 1.501 181 K HN 0.608 nan 8.250 nan 0.000 0.445 182 A N 0.169 123.033 122.820 0.074 0.000 2.671 182 A HA 0.525 4.846 4.320 0.001 0.000 0.265 182 A C 1.096 178.784 177.584 0.173 0.000 1.148 182 A CA 0.745 52.833 52.037 0.085 0.000 0.977 182 A CB 0.745 19.762 19.000 0.028 0.000 1.242 182 A HN 1.165 nan 8.150 nan 0.000 0.591 183 G N 0.595 109.509 108.800 0.189 0.000 2.142 183 G HA2 -0.267 3.693 3.960 0.001 0.000 0.225 183 G HA3 -0.267 3.693 3.960 0.001 0.000 0.225 183 G C 0.993 175.938 174.900 0.075 0.000 1.015 183 G CA 0.663 45.859 45.100 0.160 0.000 0.716 183 G HN 0.422 nan 8.290 nan 0.000 0.508 184 K N -0.026 120.403 120.400 0.048 0.000 2.097 184 K HA -0.062 4.258 4.320 0.001 0.000 0.205 184 K C 2.339 178.944 176.600 0.009 0.000 1.050 184 K CA 2.090 58.390 56.287 0.021 0.000 0.938 184 K CB -0.411 32.092 32.500 0.004 0.000 0.718 184 K HN 0.407 nan 8.250 nan 0.000 0.442 185 T N 1.620 116.177 114.554 0.004 0.000 2.701 185 T HA -0.070 4.281 4.350 0.001 0.000 0.263 185 T C 2.007 176.699 174.700 -0.012 0.000 1.040 185 T CA 1.401 63.498 62.100 -0.005 0.000 1.147 185 T CB -0.082 68.781 68.868 -0.009 0.000 0.865 185 T HN 0.207 nan 8.240 nan 0.000 0.426 186 M N 0.369 119.954 119.600 -0.024 0.000 2.213 186 M HA -0.003 4.477 4.480 0.001 0.000 0.263 186 M C 2.318 178.603 176.300 -0.025 0.000 1.062 186 M CA 1.075 56.348 55.300 -0.044 0.000 1.105 186 M CB -0.482 32.061 32.600 -0.094 0.000 1.385 186 M HN 0.180 nan 8.290 nan 0.000 0.417 187 L N 0.589 121.811 121.223 -0.002 0.000 2.056 187 L HA -0.157 4.184 4.340 0.001 0.000 0.207 187 L C 2.076 178.952 176.870 0.010 0.000 1.078 187 L CA 1.643 56.491 54.840 0.013 0.000 0.749 187 L CB -0.358 41.720 42.059 0.032 0.000 0.901 187 L HN 0.213 nan 8.230 nan 0.000 0.433 188 L N -1.041 120.187 121.223 0.008 0.000 2.093 188 L HA -0.209 4.132 4.340 0.001 0.000 0.208 188 L C 2.628 179.502 176.870 0.007 0.000 1.085 188 L CA 1.258 56.105 54.840 0.011 0.000 0.755 188 L CB -0.443 41.622 42.059 0.009 0.000 0.904 188 L HN 0.397 nan 8.230 nan 0.000 0.435 189 Q N -0.651 119.147 119.800 -0.003 0.000 2.167 189 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 189 Q C 1.955 177.948 176.000 -0.011 0.000 0.970 189 Q CA 1.140 56.938 55.803 -0.009 0.000 0.855 189 Q CB -0.162 28.564 28.738 -0.020 0.000 0.911 189 Q HN 0.461 nan 8.270 nan 0.000 0.438 190 N N 0.977 119.669 118.700 -0.012 0.000 2.171 190 N HA -0.099 4.642 4.740 0.001 0.000 0.184 190 N C 1.725 177.234 175.510 -0.002 0.000 1.021 190 N CA 0.892 53.934 53.050 -0.014 0.000 0.854 190 N CB 0.060 38.538 38.487 -0.014 0.000 0.994 190 N HN 0.217 nan 8.380 nan 0.000 0.426 191 I N 1.221 121.798 120.570 0.010 0.000 2.179 191 I HA -0.236 3.935 4.170 0.001 0.000 0.242 191 I C 2.461 178.592 176.117 0.023 0.000 1.088 191 I CA 1.168 62.481 61.300 0.022 0.000 1.357 191 I CB -0.326 37.693 38.000 0.031 0.000 1.051 191 I HN 0.090 nan 8.210 nan 0.000 0.409 192 A N 0.013 122.844 122.820 0.019 0.000 1.933 192 A HA -0.252 4.069 4.320 0.001 0.000 0.218 192 A C 2.263 179.857 177.584 0.016 0.000 1.175 192 A CA 1.558 53.608 52.037 0.021 0.000 0.628 192 A CB -0.582 18.428 19.000 0.017 0.000 0.814 192 A HN 0.467 nan 8.150 nan 0.000 0.444 193 Q N -1.086 118.717 119.800 0.006 0.000 2.167 193 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 193 Q C 2.374 178.383 176.000 0.014 0.000 0.970 193 Q CA 1.504 57.307 55.803 0.001 0.000 0.855 193 Q CB -0.123 28.601 28.738 -0.023 0.000 0.911 193 Q HN 0.638 nan 8.270 nan 0.000 0.438 194 S N -0.181 115.523 115.700 0.008 0.000 2.406 194 S HA -0.028 4.443 4.470 0.001 0.000 0.224 194 S C 1.803 176.391 174.600 -0.018 0.000 1.030 194 S CA 0.306 58.513 58.200 0.011 0.000 0.958 194 S CB 0.078 63.278 63.200 -0.000 0.000 0.811 194 S HN 0.235 nan 8.310 nan 0.000 0.489 195 I N 2.246 122.811 120.570 -0.008 0.000 2.226 195 I HA -0.112 4.059 4.170 0.001 0.000 0.245 195 I C 2.711 178.819 176.117 -0.014 0.000 1.100 195 I CA 1.370 62.665 61.300 -0.009 0.000 1.374 195 I CB -1.744 36.291 38.000 0.059 0.000 1.057 195 I HN 0.315 nan 8.210 nan 0.000 0.413 196 A N -0.298 122.534 122.820 0.019 0.000 1.930 196 A HA -0.260 4.060 4.320 0.001 0.000 0.217 196 A C 2.347 179.952 177.584 0.036 0.000 1.175 196 A CA 1.416 53.470 52.037 0.029 0.000 0.627 196 A CB -0.892 18.131 19.000 0.039 0.000 0.815 196 A HN 0.472 nan 8.150 nan 0.000 0.443 197 Y N 0.726 120.978 120.300 -0.080 0.000 2.231 197 Y HA -0.080 4.471 4.550 0.001 0.000 0.294 197 Y C 2.152 177.980 175.900 -0.121 0.000 1.120 197 Y CA 1.926 59.977 58.100 -0.082 0.000 1.141 197 Y CB -0.229 38.187 38.460 -0.074 0.000 1.022 197 Y HN 0.323 nan 8.280 nan 0.000 0.523 198 N N -0.829 117.752 118.700 -0.199 0.000 2.135 198 N HA -0.098 4.643 4.740 0.001 0.000 0.186 198 N C -0.368 174.902 175.510 -0.401 0.000 1.027 198 N CA 1.496 54.286 53.050 -0.434 0.000 0.849 198 N CB -0.193 37.896 38.487 -0.662 0.000 1.002 198 N HN 0.307 nan 8.380 nan 0.000 0.425 199 H N -1.201 117.848 119.070 -0.035 0.000 2.645 199 H HA 0.312 4.869 4.556 0.001 0.000 0.257 199 H C -1.947 173.360 175.328 -0.036 0.000 1.269 199 H CA -1.916 54.111 56.048 -0.036 0.000 1.409 199 H CB 1.249 31.003 29.762 -0.013 0.000 1.434 199 H HN 0.181 nan 8.280 nan 0.000 0.505 200 P HA -0.086 nan 4.420 nan 0.000 0.229 200 P C 1.349 178.650 177.300 0.001 0.000 1.160 200 P CA 0.711 63.808 63.100 -0.006 0.000 0.777 200 P CB 0.459 32.134 31.700 -0.042 0.000 0.814 201 D N -1.168 119.240 120.400 0.014 0.000 2.317 201 D HA -0.074 4.567 4.640 0.001 0.000 0.211 201 D C -0.070 176.229 176.300 -0.001 0.000 0.966 201 D CA 0.235 54.233 54.000 -0.003 0.000 0.876 201 D CB -0.766 40.031 40.800 -0.005 0.000 0.927 201 D HN 0.076 nan 8.370 nan 0.000 0.519 202 C N 1.419 120.734 119.300 0.025 0.000 2.452 202 C HA 0.373 4.834 4.460 0.001 0.000 0.379 202 C C 0.587 175.586 174.990 0.014 0.000 1.275 202 C CA -0.977 58.055 59.018 0.023 0.000 2.056 202 C CB 1.138 28.911 27.740 0.055 0.000 2.506 202 C HN 0.069 nan 8.230 nan 0.000 0.560 203 V N 5.354 125.271 119.914 0.004 0.000 2.387 203 V HA 0.098 4.218 4.120 0.001 0.000 0.260 203 V C 0.129 176.237 176.094 0.022 0.000 1.054 203 V CA -0.037 62.265 62.300 0.004 0.000 0.967 203 V CB 0.254 32.077 31.823 0.000 0.000 1.036 203 V HN 0.639 nan 8.190 nan 0.000 0.481 204 L N 7.535 128.774 121.223 0.027 0.000 2.278 204 L HA 0.504 4.845 4.340 0.001 0.000 0.287 204 L C -0.058 176.838 176.870 0.043 0.000 1.072 204 L CA 0.403 55.266 54.840 0.037 0.000 0.819 204 L CB 0.794 42.875 42.059 0.037 0.000 1.176 204 L HN 0.583 nan 8.230 nan 0.000 0.435 205 M N 6.057 125.689 119.600 0.052 0.000 2.043 205 M HA 0.357 4.838 4.480 0.001 0.000 0.322 205 M C -1.005 175.339 176.300 0.073 0.000 0.962 205 M CA -0.640 54.701 55.300 0.069 0.000 0.927 205 M CB 1.647 34.295 32.600 0.080 0.000 1.466 205 M HN 0.222 nan 8.290 nan 0.000 0.412 206 V N 4.835 124.788 119.914 0.065 0.000 2.364 206 V HA 0.341 4.462 4.120 0.001 0.000 0.272 206 V C -0.530 175.606 176.094 0.069 0.000 1.036 206 V CA -0.632 61.704 62.300 0.060 0.000 0.880 206 V CB 1.503 33.349 31.823 0.039 0.000 0.991 206 V HN 0.594 nan 8.190 nan 0.000 0.460 207 L N 7.816 129.088 121.223 0.080 0.000 2.298 207 L HA 0.622 4.963 4.340 0.001 0.000 0.284 207 L C -0.736 176.160 176.870 0.043 0.000 1.013 207 L CA -0.001 54.889 54.840 0.084 0.000 0.824 207 L CB 1.238 43.378 42.059 0.136 0.000 1.221 207 L HN 0.527 nan 8.230 nan 0.000 0.418 208 L N 6.712 127.952 121.223 0.029 0.000 2.319 208 L HA 0.559 4.900 4.340 0.001 0.000 0.281 208 L C -0.555 176.313 176.870 -0.002 0.000 1.005 208 L CA -0.384 54.460 54.840 0.007 0.000 0.828 208 L CB 1.474 43.540 42.059 0.011 0.000 1.227 208 L HN 0.511 nan 8.230 nan 0.000 0.415 209 I N 3.251 123.793 120.570 -0.047 0.000 2.377 209 I HA 0.273 4.444 4.170 0.001 0.000 0.293 209 I C 0.338 176.355 176.117 -0.167 0.000 0.987 209 I CA -0.131 61.110 61.300 -0.098 0.000 1.185 209 I CB 1.402 39.303 38.000 -0.164 0.000 1.341 209 I HN 0.712 nan 8.210 nan 0.000 0.455 210 D N 3.087 123.358 120.400 -0.214 0.000 3.041 210 D HA -0.173 4.468 4.640 0.001 0.000 0.220 210 D C 0.238 176.580 176.300 0.070 0.000 1.157 210 D CA 0.816 54.717 54.000 -0.165 0.000 0.876 210 D CB -0.293 40.315 40.800 -0.320 0.000 1.107 210 D HN 0.632 nan 8.370 nan 0.000 0.422 211 E N 0.289 120.535 120.200 0.076 0.000 2.392 211 E HA 0.246 4.597 4.350 0.001 0.000 0.259 211 E C 0.237 176.968 176.600 0.217 0.000 1.108 211 E CA -0.107 56.356 56.400 0.105 0.000 0.916 211 E CB 0.634 30.363 29.700 0.049 0.000 0.989 211 E HN 0.128 nan 8.360 nan 0.000 0.432 212 R N 4.227 124.867 120.500 0.233 0.000 2.543 212 R HA 0.102 4.443 4.340 0.001 0.000 0.277 212 R C -1.711 174.655 176.300 0.110 0.000 1.074 212 R CA -1.305 54.978 56.100 0.305 0.000 1.076 212 R CB 0.171 30.621 30.300 0.250 0.000 0.993 212 R HN 0.511 nan 8.270 nan 0.000 0.459 213 P HA -0.253 nan 4.420 nan 0.000 0.216 213 P C 0.986 178.285 177.300 -0.002 0.000 1.153 213 P CA 1.331 64.412 63.100 -0.033 0.000 0.858 213 P CB 0.168 31.819 31.700 -0.082 0.000 0.789 214 E N 0.220 120.433 120.200 0.023 0.000 2.208 214 E HA -0.194 4.157 4.350 0.001 0.000 0.193 214 E C 1.695 178.304 176.600 0.015 0.000 0.988 214 E CA 1.210 57.619 56.400 0.016 0.000 0.828 214 E CB -0.736 28.977 29.700 0.023 0.000 0.763 214 E HN 0.177 nan 8.360 nan 0.000 0.478 215 E N 0.865 121.081 120.200 0.027 0.000 2.358 215 E HA -0.011 4.340 4.350 0.001 0.000 0.195 215 E C 1.896 178.503 176.600 0.011 0.000 1.010 215 E CA 0.366 56.778 56.400 0.020 0.000 0.856 215 E CB 0.099 29.818 29.700 0.030 0.000 0.795 215 E HN 0.129 nan 8.360 nan 0.000 0.504 216 V N 0.196 120.116 119.914 0.009 0.000 2.283 216 V HA -0.227 3.893 4.120 0.001 0.000 0.243 216 V C 2.424 178.513 176.094 -0.008 0.000 1.039 216 V CA 2.164 64.464 62.300 -0.001 0.000 1.016 216 V CB -0.975 30.843 31.823 -0.008 0.000 0.650 216 V HN 0.521 nan 8.190 nan 0.000 0.449 217 T N -2.326 112.221 114.554 -0.011 0.000 2.915 217 T HA -0.181 4.170 4.350 0.001 0.000 0.269 217 T C 1.739 176.432 174.700 -0.012 0.000 1.071 217 T CA 1.363 63.455 62.100 -0.014 0.000 1.132 217 T CB -0.233 68.625 68.868 -0.015 0.000 0.878 217 T HN 0.438 nan 8.240 nan 0.000 0.479 218 E N 0.581 120.776 120.200 -0.009 0.000 2.107 218 E HA -0.049 4.301 4.350 0.001 0.000 0.191 218 E C 2.004 178.598 176.600 -0.011 0.000 0.982 218 E CA 0.979 57.373 56.400 -0.010 0.000 0.809 218 E CB -0.193 29.502 29.700 -0.009 0.000 0.756 218 E HN 0.501 nan 8.360 nan 0.000 0.459 219 M N 0.650 120.245 119.600 -0.008 0.000 2.254 219 M HA -0.116 4.365 4.480 0.001 0.000 0.265 219 M C 2.033 178.329 176.300 -0.006 0.000 1.066 219 M CA 1.404 56.701 55.300 -0.006 0.000 1.123 219 M CB -0.001 32.598 32.600 -0.001 0.000 1.388 219 M HN -0.044 nan 8.290 nan 0.000 0.425 220 Q N -0.448 119.347 119.800 -0.009 0.000 2.167 220 Q HA -0.087 4.253 4.340 0.001 0.000 0.202 220 Q C 1.474 177.468 176.000 -0.011 0.000 0.970 220 Q CA 1.264 57.060 55.803 -0.011 0.000 0.855 220 Q CB 0.125 28.853 28.738 -0.017 0.000 0.911 220 Q HN 0.475 nan 8.270 nan 0.000 0.438 221 R N -0.791 119.702 120.500 -0.011 0.000 2.334 221 R HA 0.150 4.491 4.340 0.001 0.000 0.220 221 R C 1.237 177.531 176.300 -0.011 0.000 0.917 221 R CA 0.056 56.149 56.100 -0.012 0.000 1.073 221 R CB 0.504 30.796 30.300 -0.013 0.000 1.056 221 R HN 0.241 nan 8.270 nan 0.000 0.506 222 L N -0.858 120.359 121.223 -0.010 0.000 2.586 222 L HA 0.192 4.532 4.340 0.001 0.000 0.204 222 L C 0.354 177.222 176.870 -0.005 0.000 1.053 222 L CA 0.008 54.842 54.840 -0.010 0.000 0.856 222 L CB 0.366 42.416 42.059 -0.014 0.000 1.192 222 L HN -0.158 nan 8.230 nan 0.000 0.484 223 V N 2.457 122.370 119.914 -0.001 0.000 2.450 223 V HA -0.031 4.090 4.120 0.001 0.000 0.281 223 V C 0.413 176.511 176.094 0.007 0.000 1.019 223 V CA 0.083 62.386 62.300 0.005 0.000 1.062 223 V CB 0.161 31.989 31.823 0.009 0.000 0.979 223 V HN 0.209 nan 8.190 nan 0.000 0.477 224 K N 4.969 125.375 120.400 0.010 0.000 2.110 224 K HA 0.515 4.835 4.320 0.001 0.000 0.260 224 K C 0.627 177.234 176.600 0.012 0.000 1.126 224 K CA 0.324 56.617 56.287 0.010 0.000 1.005 224 K CB 0.349 32.857 32.500 0.015 0.000 1.336 224 K HN 0.999 nan 8.250 nan 0.000 0.369 225 G N 1.601 110.407 108.800 0.010 0.000 2.368 225 G HA2 -0.059 3.902 3.960 0.001 0.000 0.269 225 G HA3 -0.059 3.902 3.960 0.001 0.000 0.269 225 G C -1.652 173.258 174.900 0.017 0.000 1.291 225 G CA -0.878 44.231 45.100 0.014 0.000 0.903 225 G HN 0.403 nan 8.290 nan 0.000 0.483 226 E N -0.066 120.151 120.200 0.029 0.000 2.081 226 E HA 0.514 4.864 4.350 0.001 0.000 0.281 226 E C -0.533 176.087 176.600 0.035 0.000 0.986 226 E CA -0.444 55.976 56.400 0.034 0.000 0.796 226 E CB 1.269 31.008 29.700 0.065 0.000 1.085 226 E HN 0.364 nan 8.360 nan 0.000 0.398 227 V N 5.272 125.194 119.914 0.013 0.000 2.333 227 V HA 0.279 4.399 4.120 0.001 0.000 0.274 227 V C -0.233 175.858 176.094 -0.005 0.000 1.028 227 V CA -0.781 61.526 62.300 0.012 0.000 0.851 227 V CB 1.222 33.046 31.823 0.002 0.000 1.000 227 V HN 0.394 nan 8.190 nan 0.000 0.456 228 V N 4.123 124.051 119.914 0.024 0.000 2.409 228 V HA 0.891 5.012 4.120 0.001 0.000 0.291 228 V C 0.222 176.337 176.094 0.035 0.000 1.020 228 V CA -0.351 61.958 62.300 0.015 0.000 0.848 228 V CB 1.502 33.388 31.823 0.105 0.000 0.990 228 V HN 1.009 nan 8.190 nan 0.000 0.430 229 A N 3.608 126.434 122.820 0.010 0.000 2.449 229 A HA 0.902 5.223 4.320 0.001 0.000 0.302 229 A C -0.266 177.333 177.584 0.026 0.000 1.048 229 A CA -0.518 51.532 52.037 0.021 0.000 0.708 229 A CB 2.043 21.048 19.000 0.008 0.000 1.274 229 A HN 1.031 nan 8.150 nan 0.000 0.410 230 S N 1.046 116.782 115.700 0.061 0.000 2.498 230 S HA 0.683 5.154 4.470 0.001 0.000 0.317 230 S C 0.156 174.827 174.600 0.119 0.000 1.090 230 S CA 0.002 58.258 58.200 0.093 0.000 1.089 230 S CB 0.877 64.187 63.200 0.183 0.000 0.997 230 S HN 1.338 nan 8.310 nan 0.000 0.470 231 T N 0.438 115.019 114.554 0.045 0.000 2.788 231 T HA 0.362 4.713 4.350 0.001 0.000 0.287 231 T C 1.015 175.766 174.700 0.085 0.000 1.007 231 T CA -0.613 61.483 62.100 -0.007 0.000 1.005 231 T CB -0.041 68.717 68.868 -0.183 0.000 1.012 231 T HN 0.755 nan 8.240 nan 0.000 0.530 232 F N 0.275 120.279 119.950 0.089 0.000 2.407 232 F HA 0.116 4.644 4.527 0.001 0.000 0.299 232 F C 1.409 177.260 175.800 0.086 0.000 1.097 232 F CA 0.345 58.406 58.000 0.102 0.000 1.422 232 F CB -1.139 37.880 39.000 0.032 0.000 1.067 232 F HN 0.528 nan 8.300 nan 0.000 0.539 233 D N -0.260 119.897 120.400 -0.406 0.000 2.352 233 D HA -0.037 4.604 4.640 0.001 0.000 0.232 233 D C -0.145 176.093 176.300 -0.104 0.000 1.055 233 D CA 0.119 53.987 54.000 -0.220 0.000 0.891 233 D CB -0.666 39.913 40.800 -0.368 0.000 0.897 233 D HN 0.515 nan 8.370 nan 0.000 0.529 234 E N 1.235 121.388 120.200 -0.079 0.000 2.202 234 E HA 0.314 4.665 4.350 0.001 0.000 0.272 234 E C -2.276 174.210 176.600 -0.191 0.000 0.951 234 E CA -2.339 53.980 56.400 -0.135 0.000 0.813 234 E CB 1.417 31.013 29.700 -0.173 0.000 1.151 234 E HN 0.090 nan 8.360 nan 0.000 0.398 235 P HA -0.067 nan 4.420 nan 0.000 0.270 235 P C 0.027 177.135 177.300 -0.319 0.000 1.227 235 P CA 0.115 63.116 63.100 -0.165 0.000 0.788 235 P CB 0.683 32.315 31.700 -0.113 0.000 0.926 236 A N 1.587 124.324 122.820 -0.138 0.000 2.019 236 A HA -0.157 4.163 4.320 0.001 0.000 0.219 236 A C 2.219 179.723 177.584 -0.134 0.000 1.164 236 A CA 2.000 54.004 52.037 -0.055 0.000 0.644 236 A CB -1.606 17.422 19.000 0.046 0.000 0.805 236 A HN 0.665 nan 8.150 nan 0.000 0.449 237 S N -0.251 115.371 115.700 -0.129 0.000 2.423 237 S HA -0.174 4.297 4.470 0.001 0.000 0.231 237 S C 1.895 176.409 174.600 -0.143 0.000 1.014 237 S CA 1.278 59.414 58.200 -0.107 0.000 0.965 237 S CB -0.298 62.862 63.200 -0.066 0.000 0.785 237 S HN 0.572 nan 8.310 nan 0.000 0.495 238 R N 1.123 121.484 120.500 -0.232 0.000 2.073 238 R HA -0.016 4.325 4.340 0.001 0.000 0.229 238 R C 2.246 178.433 176.300 -0.188 0.000 1.120 238 R CA 1.594 57.559 56.100 -0.224 0.000 0.967 238 R CB -0.666 29.465 30.300 -0.283 0.000 0.862 238 R HN 0.534 nan 8.270 nan 0.000 0.436 239 H N -0.442 118.570 119.070 -0.097 0.000 2.353 239 H HA -0.069 4.488 4.556 0.002 0.000 0.300 239 H C 2.080 177.278 175.328 -0.216 0.000 1.090 239 H CA 1.770 57.736 56.048 -0.136 0.000 1.327 239 H CB -0.465 29.209 29.762 -0.148 0.000 1.383 239 H HN 0.082 nan 8.280 nan 0.000 0.508 240 V N 1.267 121.073 119.914 -0.180 0.000 2.343 240 V HA -0.231 3.890 4.120 0.001 0.000 0.247 240 V C 2.713 178.732 176.094 -0.124 0.000 1.051 240 V CA 1.776 63.879 62.300 -0.328 0.000 1.036 240 V CB -0.518 31.095 31.823 -0.350 0.000 0.654 240 V HN 0.391 nan 8.190 nan 0.000 0.451 241 Q N -0.148 119.610 119.800 -0.071 0.000 2.050 241 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 241 Q C 2.316 178.327 176.000 0.018 0.000 0.980 241 Q CA 2.262 58.054 55.803 -0.018 0.000 0.840 241 Q CB -0.108 28.618 28.738 -0.020 0.000 0.898 241 Q HN 0.536 nan 8.270 nan 0.000 0.424 242 V N 0.982 120.919 119.914 0.038 0.000 2.295 242 V HA -0.271 3.850 4.120 0.001 0.000 0.246 242 V C 2.435 178.593 176.094 0.107 0.000 1.049 242 V CA 1.876 64.243 62.300 0.112 0.000 1.024 242 V CB -1.127 30.763 31.823 0.112 0.000 0.648 242 V HN 0.478 nan 8.190 nan 0.000 0.447 243 A N -0.418 122.433 122.820 0.051 0.000 1.902 243 A HA -0.255 4.066 4.320 0.001 0.000 0.217 243 A C 2.176 179.909 177.584 0.249 0.000 1.181 243 A CA 2.028 54.118 52.037 0.090 0.000 0.623 243 A CB -0.523 18.366 19.000 -0.185 0.000 0.818 243 A HN 0.551 nan 8.150 nan 0.000 0.443 244 E N -1.323 118.969 120.200 0.154 0.000 2.153 244 E HA -0.167 4.184 4.350 0.001 0.000 0.194 244 E C 1.882 178.521 176.600 0.064 0.000 0.988 244 E CA 1.438 57.933 56.400 0.157 0.000 0.811 244 E CB -0.184 29.584 29.700 0.114 0.000 0.746 244 E HN 0.551 nan 8.360 nan 0.000 0.466 245 M N -0.887 118.709 119.600 -0.006 0.000 2.123 245 M HA -0.094 4.387 4.480 0.001 0.000 0.263 245 M C 1.893 178.094 176.300 -0.166 0.000 1.069 245 M CA 1.072 56.265 55.300 -0.178 0.000 1.133 245 M CB -0.041 32.340 32.600 -0.364 0.000 1.356 245 M HN 0.027 nan 8.290 nan 0.000 0.415 246 V N -0.144 119.771 119.914 0.001 0.000 2.295 246 V HA -0.252 3.869 4.120 0.001 0.000 0.246 246 V C 2.283 178.410 176.094 0.054 0.000 1.049 246 V CA 1.891 64.244 62.300 0.088 0.000 1.024 246 V CB -0.708 31.242 31.823 0.211 0.000 0.648 246 V HN 0.522 nan 8.190 nan 0.000 0.447 247 I N -0.278 120.345 120.570 0.087 0.000 2.315 247 I HA -0.158 4.013 4.170 0.001 0.000 0.248 247 I C 2.418 178.485 176.117 -0.084 0.000 1.117 247 I CA 1.610 62.870 61.300 -0.068 0.000 1.404 247 I CB -0.273 37.627 38.000 -0.168 0.000 1.071 247 I HN 0.266 nan 8.210 nan 0.000 0.419 248 E N 0.291 120.461 120.200 -0.051 0.000 2.112 248 E HA -0.218 4.132 4.350 0.001 0.000 0.190 248 E C 2.096 178.654 176.600 -0.071 0.000 0.979 248 E CA 0.666 57.026 56.400 -0.067 0.000 0.814 248 E CB -0.269 29.398 29.700 -0.054 0.000 0.762 248 E HN 0.491 nan 8.360 nan 0.000 0.460 249 K N 0.710 121.062 120.400 -0.079 0.000 2.148 249 K HA -0.047 4.273 4.320 0.001 0.000 0.204 249 K C 1.962 178.548 176.600 -0.022 0.000 1.050 249 K CA 0.982 57.234 56.287 -0.058 0.000 0.942 249 K CB 0.058 32.521 32.500 -0.061 0.000 0.724 249 K HN 0.019 nan 8.250 nan 0.000 0.446 250 A N 1.328 124.131 122.820 -0.029 0.000 1.929 250 A HA -0.102 4.219 4.320 0.001 0.000 0.216 250 A C 1.877 179.432 177.584 -0.047 0.000 1.176 250 A CA 1.169 53.188 52.037 -0.030 0.000 0.628 250 A CB -0.194 18.775 19.000 -0.051 0.000 0.816 250 A HN 0.237 nan 8.150 nan 0.000 0.444 251 K N -0.665 119.692 120.400 -0.072 0.000 2.097 251 K HA -0.088 4.232 4.320 0.001 0.000 0.206 251 K C 2.171 178.753 176.600 -0.029 0.000 1.049 251 K CA 1.042 57.283 56.287 -0.076 0.000 0.933 251 K CB -0.110 32.321 32.500 -0.116 0.000 0.717 251 K HN 0.219 nan 8.250 nan 0.000 0.442 252 R N 0.772 121.259 120.500 -0.022 0.000 2.115 252 R HA -0.023 4.318 4.340 0.001 0.000 0.230 252 R C 2.227 178.537 176.300 0.017 0.000 1.111 252 R CA 0.892 56.992 56.100 0.000 0.000 0.976 252 R CB -0.575 29.696 30.300 -0.047 0.000 0.870 252 R HN 0.252 nan 8.270 nan 0.000 0.445 253 L N 0.276 121.504 121.223 0.009 0.000 2.217 253 L HA -0.081 4.260 4.340 0.001 0.000 0.211 253 L C 2.273 179.185 176.870 0.070 0.000 1.107 253 L CA 0.575 55.439 54.840 0.040 0.000 0.783 253 L CB -0.269 41.815 42.059 0.041 0.000 0.919 253 L HN -0.098 nan 8.230 nan 0.000 0.442 254 V N -0.393 119.546 119.914 0.042 0.000 2.453 254 V HA -0.212 3.909 4.120 0.001 0.000 0.247 254 V C 2.166 178.299 176.094 0.064 0.000 1.048 254 V CA 1.451 63.771 62.300 0.034 0.000 1.049 254 V CB -0.405 31.414 31.823 -0.006 0.000 0.672 254 V HN 0.440 nan 8.190 nan 0.000 0.457 255 E N -0.840 119.417 120.200 0.096 0.000 2.333 255 E HA -0.154 4.197 4.350 0.001 0.000 0.198 255 E C 1.318 178.013 176.600 0.157 0.000 1.007 255 E CA 0.756 57.231 56.400 0.125 0.000 0.845 255 E CB -0.096 29.698 29.700 0.156 0.000 0.766 255 E HN 0.721 nan 8.360 nan 0.000 0.507 256 H N 0.285 119.367 119.070 0.021 0.000 2.488 256 H HA 0.180 4.737 4.556 0.001 0.000 0.294 256 H C -0.535 174.804 175.328 0.019 0.000 1.088 256 H CA -0.207 55.857 56.048 0.027 0.000 1.086 256 H CB 0.203 29.993 29.762 0.047 0.000 1.569 256 H HN -0.032 nan 8.280 nan 0.000 0.548 257 K N 1.572 122.025 120.400 0.088 0.000 3.619 257 K HA -0.171 4.150 4.320 0.001 0.000 0.275 257 K C -0.727 175.898 176.600 0.041 0.000 0.993 257 K CA 0.552 56.865 56.287 0.043 0.000 0.787 257 K CB -0.773 31.738 32.500 0.018 0.000 1.431 257 K HN 0.375 nan 8.250 nan 0.000 0.451 258 K N 0.814 121.238 120.400 0.039 0.000 2.469 258 K HA 0.260 4.581 4.320 0.001 0.000 0.254 258 K C -1.055 175.548 176.600 0.006 0.000 0.939 258 K CA -1.119 55.181 56.287 0.020 0.000 0.812 258 K CB 1.695 34.210 32.500 0.025 0.000 1.301 258 K HN 0.063 nan 8.250 nan 0.000 0.433 259 D N 2.265 122.662 120.400 -0.005 0.000 2.336 259 D HA 0.156 4.797 4.640 0.001 0.000 0.249 259 D C -0.589 175.707 176.300 -0.007 0.000 1.213 259 D CA -0.012 53.980 54.000 -0.012 0.000 0.870 259 D CB 1.309 42.094 40.800 -0.025 0.000 1.076 259 D HN 0.031 nan 8.370 nan 0.000 0.483 260 V N 3.930 123.837 119.914 -0.010 0.000 2.417 260 V HA 0.360 4.481 4.120 0.001 0.000 0.291 260 V C 0.173 176.263 176.094 -0.008 0.000 1.024 260 V CA -0.795 61.501 62.300 -0.006 0.000 0.861 260 V CB 1.582 33.398 31.823 -0.012 0.000 0.985 260 V HN 0.293 nan 8.190 nan 0.000 0.436 261 I N 5.917 126.494 120.570 0.011 0.000 2.355 261 I HA 0.449 4.620 4.170 0.001 0.000 0.288 261 I C -0.197 175.939 176.117 0.031 0.000 0.999 261 I CA 0.065 61.377 61.300 0.020 0.000 1.163 261 I CB 1.485 39.509 38.000 0.040 0.000 1.316 261 I HN 0.423 nan 8.210 nan 0.000 0.454 262 I N 7.131 127.719 120.570 0.029 0.000 2.312 262 I HA 0.290 4.461 4.170 0.001 0.000 0.290 262 I C -0.483 175.685 176.117 0.085 0.000 1.008 262 I CA -0.480 60.857 61.300 0.061 0.000 1.226 262 I CB 0.750 38.783 38.000 0.056 0.000 1.371 262 I HN 0.300 nan 8.210 nan 0.000 0.468 263 L N 7.466 128.738 121.223 0.082 0.000 2.315 263 L HA 0.309 4.650 4.340 0.001 0.000 0.278 263 L C -0.320 176.599 176.870 0.082 0.000 1.088 263 L CA -0.564 54.321 54.840 0.075 0.000 0.899 263 L CB 0.628 42.719 42.059 0.054 0.000 1.277 263 L HN 0.456 nan 8.230 nan 0.000 0.431 264 L N 2.716 124.000 121.223 0.102 0.000 2.305 264 L HA 0.353 4.694 4.340 0.001 0.000 0.281 264 L C -0.154 176.724 176.870 0.014 0.000 1.085 264 L CA 0.300 55.190 54.840 0.083 0.000 0.813 264 L CB 0.953 43.096 42.059 0.140 0.000 1.157 264 L HN 0.292 nan 8.230 nan 0.000 0.436 265 D N 3.475 123.869 120.400 -0.009 0.000 2.359 265 D HA 0.347 4.987 4.640 0.001 0.000 0.230 265 D C -0.548 175.707 176.300 -0.074 0.000 1.118 265 D CA 0.678 54.657 54.000 -0.035 0.000 0.844 265 D CB 0.601 41.388 40.800 -0.022 0.000 1.059 265 D HN 0.769 nan 8.370 nan 0.000 0.493 266 S N 2.200 117.845 115.700 -0.092 0.000 3.416 266 S HA -0.266 4.205 4.470 0.001 0.000 0.534 266 S C 0.888 175.386 174.600 -0.170 0.000 0.664 266 S CA -0.021 58.106 58.200 -0.121 0.000 1.377 266 S CB -1.697 61.443 63.200 -0.101 0.000 1.037 266 S HN 0.537 nan 8.310 nan 0.000 0.845 267 I N 2.994 123.418 120.570 -0.242 0.000 2.676 267 I HA -0.081 4.090 4.170 0.001 0.000 0.259 267 I C 2.348 178.351 176.117 -0.191 0.000 1.194 267 I CA 2.147 63.246 61.300 -0.336 0.000 1.473 267 I CB -0.372 37.209 38.000 -0.698 0.000 1.096 267 I HN 1.009 nan 8.210 nan 0.000 0.443 268 T N -2.141 112.345 114.554 -0.114 0.000 2.777 268 T HA -0.102 4.248 4.350 0.001 0.000 0.266 268 T C 2.147 176.830 174.700 -0.029 0.000 1.040 268 T CA 0.630 62.724 62.100 -0.010 0.000 1.141 268 T CB -0.370 68.502 68.868 0.006 0.000 0.868 268 T HN 0.181 nan 8.240 nan 0.000 0.444 269 R N 0.516 120.964 120.500 -0.086 0.000 2.148 269 R HA 0.225 4.565 4.340 0.001 0.000 0.223 269 R C 2.306 178.516 176.300 -0.149 0.000 1.088 269 R CA 0.472 56.497 56.100 -0.125 0.000 0.985 269 R CB -1.075 29.125 30.300 -0.166 0.000 0.880 269 R HN 0.382 nan 8.270 nan 0.000 0.451 270 L N 0.538 121.677 121.223 -0.140 0.000 2.109 270 L HA 0.046 4.387 4.340 0.001 0.000 0.207 270 L C 2.062 178.955 176.870 0.038 0.000 1.086 270 L CA 1.790 56.548 54.840 -0.138 0.000 0.760 270 L CB -0.724 41.207 42.059 -0.214 0.000 0.910 270 L HN 0.085 nan 8.230 nan 0.000 0.437 271 A N -0.662 122.220 122.820 0.104 0.000 1.969 271 A HA -0.176 4.145 4.320 0.001 0.000 0.218 271 A C 2.435 180.106 177.584 0.145 0.000 1.169 271 A CA 1.458 53.617 52.037 0.203 0.000 0.635 271 A CB -0.481 18.649 19.000 0.216 0.000 0.810 271 A HN 0.450 nan 8.150 nan 0.000 0.445 272 R N -0.661 119.879 120.500 0.067 0.000 2.115 272 R HA -0.023 4.318 4.340 0.001 0.000 0.230 272 R C 2.368 178.698 176.300 0.050 0.000 1.111 272 R CA 1.090 57.218 56.100 0.046 0.000 0.976 272 R CB -0.299 30.005 30.300 0.007 0.000 0.870 272 R HN 0.521 nan 8.270 nan 0.000 0.445 273 A N -0.245 122.586 122.820 0.018 0.000 1.898 273 A HA -0.125 4.196 4.320 0.001 0.000 0.214 273 A C 1.640 179.227 177.584 0.005 0.000 1.183 273 A CA 0.900 52.947 52.037 0.017 0.000 0.622 273 A CB -0.490 18.500 19.000 -0.016 0.000 0.824 273 A HN 0.244 nan 8.150 nan 0.000 0.444 274 Y N 0.397 120.720 120.300 0.038 0.000 2.145 274 Y HA -0.215 4.336 4.550 0.001 0.000 0.286 274 Y C 2.459 178.385 175.900 0.043 0.000 1.145 274 Y CA 1.633 59.756 58.100 0.038 0.000 1.148 274 Y CB -0.691 37.788 38.460 0.032 0.000 0.981 274 Y HN 0.486 nan 8.280 nan 0.000 0.507 275 N N -0.237 118.589 118.700 0.209 0.000 2.094 275 N HA -0.190 4.551 4.740 0.001 0.000 0.191 275 N C 1.633 177.203 175.510 0.099 0.000 1.023 275 N CA 2.357 55.485 53.050 0.130 0.000 0.857 275 N CB -0.418 38.126 38.487 0.096 0.000 1.013 275 N HN 0.440 nan 8.380 nan 0.000 0.426 276 T N -3.323 111.283 114.554 0.088 0.000 3.023 276 T HA 0.040 4.391 4.350 0.001 0.000 0.266 276 T C 1.892 176.630 174.700 0.064 0.000 1.093 276 T CA 0.754 62.893 62.100 0.065 0.000 1.129 276 T CB -0.421 68.481 68.868 0.056 0.000 0.899 276 T HN 0.021 nan 8.240 nan 0.000 0.491 277 V N 1.121 121.083 119.914 0.079 0.000 2.878 277 V HA 0.250 4.371 4.120 0.001 0.000 0.250 277 V C 0.639 176.788 176.094 0.092 0.000 1.075 277 V CA 0.310 62.653 62.300 0.072 0.000 1.096 277 V CB 0.282 32.137 31.823 0.053 0.000 0.724 277 V HN 0.407 nan 8.190 nan 0.000 0.467 278 V N 2.857 122.841 119.914 0.117 0.000 2.407 278 V HA 0.373 4.494 4.120 0.001 0.000 0.278 278 V C -1.756 174.383 176.094 0.075 0.000 1.037 278 V CA -1.509 60.855 62.300 0.106 0.000 0.900 278 V CB 0.736 32.636 31.823 0.129 0.000 0.983 278 V HN 0.372 nan 8.190 nan 0.000 0.459 279 P HA 0.317 nan 4.420 nan 0.000 0.282 279 P C 0.078 177.401 177.300 0.039 0.000 1.286 279 P CA -0.267 62.860 63.100 0.044 0.000 0.777 279 P CB 0.382 32.105 31.700 0.038 0.000 1.184 285 L N 3.124 124.352 121.223 0.008 0.000 2.289 285 L HA 0.737 5.078 4.340 0.001 0.000 0.285 285 L C 0.194 177.068 176.870 0.006 0.000 1.049 285 L CA 0.034 54.879 54.840 0.009 0.000 0.804 285 L CB 1.870 43.935 42.059 0.010 0.000 1.195 285 L HN 0.796 nan 8.230 nan 0.000 0.428 286 T N 1.477 116.035 114.554 0.007 0.000 3.418 286 T HA 0.354 4.705 4.350 0.001 0.000 0.315 286 T C 0.556 175.261 174.700 0.007 0.000 1.447 286 T CA -0.158 61.944 62.100 0.004 0.000 1.641 286 T CB 0.809 69.675 68.868 -0.003 0.000 0.904 286 T HN 0.956 nan 8.240 nan 0.000 0.640 287 G N 0.864 109.670 108.800 0.009 0.000 2.256 287 G HA2 0.084 4.045 3.960 0.001 0.000 0.272 287 G HA3 0.084 4.045 3.960 0.001 0.000 0.272 287 G C 1.062 175.971 174.900 0.016 0.000 1.076 287 G CA 0.504 45.612 45.100 0.012 0.000 0.882 287 G HN 1.548 nan 8.290 nan 0.000 0.497 288 G N -2.293 106.516 108.800 0.015 0.000 2.729 288 G HA2 -0.048 3.913 3.960 0.001 0.000 0.216 288 G HA3 -0.048 3.913 3.960 0.001 0.000 0.216 288 G C 1.069 175.983 174.900 0.023 0.000 1.252 288 G CA 0.922 46.034 45.100 0.019 0.000 0.751 288 G HN 1.950 nan 8.290 nan 0.000 0.527 289 V N 2.440 122.368 119.914 0.024 0.000 2.811 289 V HA 0.498 4.619 4.120 0.001 0.000 0.302 289 V C 0.115 176.223 176.094 0.023 0.000 1.063 289 V CA 0.149 62.465 62.300 0.028 0.000 1.088 289 V CB 1.566 33.406 31.823 0.029 0.000 0.982 289 V HN 0.462 nan 8.190 nan 0.000 0.485 290 D N 4.219 124.637 120.400 0.030 0.000 2.312 290 D HA 0.338 4.979 4.640 0.001 0.000 0.252 290 D C 0.759 177.069 176.300 0.017 0.000 1.150 290 D CA 0.446 54.461 54.000 0.025 0.000 0.870 290 D CB 1.786 42.607 40.800 0.034 0.000 1.153 290 D HN 0.679 nan 8.370 nan 0.000 0.457 291 A N 4.339 127.163 122.820 0.007 0.000 2.225 291 A HA -0.162 4.159 4.320 0.001 0.000 0.215 291 A C 1.766 179.350 177.584 -0.001 0.000 1.164 291 A CA 0.813 52.847 52.037 -0.004 0.000 0.710 291 A CB -0.335 18.659 19.000 -0.009 0.000 0.780 291 A HN 0.717 nan 8.150 nan 0.000 0.473 292 N N -0.399 118.308 118.700 0.011 0.000 2.415 292 N HA 0.064 4.805 4.740 0.001 0.000 0.174 292 N C 1.692 177.230 175.510 0.048 0.000 1.048 292 N CA 0.812 53.873 53.050 0.019 0.000 0.895 292 N CB 0.059 38.553 38.487 0.010 0.000 1.036 292 N HN 0.342 nan 8.380 nan 0.000 0.449 293 A N 0.969 123.816 122.820 0.045 0.000 2.119 293 A HA 0.054 4.375 4.320 0.001 0.000 0.217 293 A C 1.992 179.587 177.584 0.019 0.000 1.153 293 A CA 0.392 52.461 52.037 0.053 0.000 0.692 293 A CB -0.354 18.692 19.000 0.078 0.000 0.799 293 A HN 0.275 nan 8.150 nan 0.000 0.458 294 L N -0.877 120.353 121.223 0.011 0.000 2.551 294 L HA -0.116 4.225 4.340 0.001 0.000 0.228 294 L C 2.412 179.267 176.870 -0.025 0.000 1.153 294 L CA 0.877 55.700 54.840 -0.028 0.000 0.851 294 L CB -0.524 41.483 42.059 -0.088 0.000 0.959 294 L HN 0.661 nan 8.230 nan 0.000 0.451 295 H N 0.701 119.725 119.070 -0.077 0.000 2.387 295 H HA -0.114 4.443 4.556 0.001 0.000 0.299 295 H C 2.010 177.288 175.328 -0.084 0.000 1.090 295 H CA 1.153 57.164 56.048 -0.061 0.000 1.332 295 H CB 0.328 30.061 29.762 -0.047 0.000 1.386 295 H HN 0.236 nan 8.280 nan 0.000 0.516 296 R N 0.139 120.339 120.500 -0.500 0.000 2.070 296 R HA -0.054 4.287 4.340 0.001 0.000 0.233 296 R C -0.440 175.567 176.300 -0.488 0.000 1.137 296 R CA 1.278 56.933 56.100 -0.742 0.000 0.945 296 R CB -1.726 27.847 30.300 -1.211 0.000 0.845 296 R HN 0.473 nan 8.270 nan 0.000 0.430 297 P HA -0.049 nan 4.420 nan 0.000 0.219 297 P C 0.966 178.462 177.300 0.326 0.000 1.150 297 P CA 1.197 64.364 63.100 0.111 0.000 0.814 297 P CB -0.047 31.821 31.700 0.279 0.000 0.787 298 K N -0.450 120.120 120.400 0.282 0.000 2.097 298 K HA -0.088 4.233 4.320 0.001 0.000 0.206 298 K C 2.246 178.977 176.600 0.218 0.000 1.049 298 K CA 1.044 57.535 56.287 0.341 0.000 0.933 298 K CB -0.147 32.439 32.500 0.143 0.000 0.717 298 K HN 0.012 nan 8.250 nan 0.000 0.442 299 R N -0.150 120.378 120.500 0.047 0.000 2.115 299 R HA -0.056 4.285 4.340 0.001 0.000 0.226 299 R C 2.137 178.478 176.300 0.067 0.000 1.100 299 R CA 0.871 56.972 56.100 0.001 0.000 0.980 299 R CB -0.418 29.794 30.300 -0.147 0.000 0.875 299 R HN 0.233 nan 8.270 nan 0.000 0.445 300 F N 0.394 120.346 119.950 0.004 0.000 2.102 300 F HA -0.194 4.333 4.527 0.001 0.000 0.298 300 F C 2.073 177.944 175.800 0.119 0.000 1.105 300 F CA 1.459 59.493 58.000 0.056 0.000 1.239 300 F CB -0.350 38.710 39.000 0.100 0.000 0.991 300 F HN -0.077 nan 8.300 nan 0.000 0.474 301 F N 0.295 120.367 119.950 0.204 0.000 2.163 301 F HA 0.061 4.589 4.527 0.001 0.000 0.297 301 F C 2.283 178.070 175.800 -0.022 0.000 1.094 301 F CA 0.937 58.985 58.000 0.080 0.000 1.290 301 F CB -0.545 38.509 39.000 0.090 0.000 1.017 301 F HN -0.035 nan 8.300 nan 0.000 0.483 302 G N -0.656 108.163 108.800 0.031 0.000 2.882 302 G HA2 0.027 3.988 3.960 0.001 0.000 0.206 302 G HA3 0.027 3.988 3.960 0.001 0.000 0.206 302 G C 1.345 176.149 174.900 -0.160 0.000 1.155 302 G CA 0.494 45.536 45.100 -0.097 0.000 0.800 302 G HN 0.465 nan 8.290 nan 0.000 0.524 303 A N 0.058 122.758 122.820 -0.200 0.000 2.123 303 A HA 0.650 4.971 4.320 0.001 0.000 0.214 303 A C 1.700 179.123 177.584 -0.268 0.000 1.152 303 A CA 0.731 52.627 52.037 -0.235 0.000 0.728 303 A CB -0.053 18.776 19.000 -0.285 0.000 0.814 303 A HN 0.652 nan 8.150 nan 0.000 0.464 304 A N 1.327 123.954 122.820 -0.322 0.000 2.484 304 A HA 0.497 4.818 4.320 0.001 0.000 0.268 304 A C 0.475 177.819 177.584 -0.401 0.000 1.114 304 A CA 0.013 51.850 52.037 -0.333 0.000 0.780 304 A CB -0.343 18.426 19.000 -0.385 0.000 1.061 304 A HN 0.724 nan 8.150 nan 0.000 0.505 305 R N 1.731 122.030 120.500 -0.336 0.000 2.579 305 R HA 0.390 4.730 4.340 0.001 0.000 0.260 305 R C -1.374 174.904 176.300 -0.037 0.000 1.103 305 R CA -0.857 54.977 56.100 -0.442 0.000 0.942 305 R CB 0.745 30.866 30.300 -0.299 0.000 1.251 305 R HN 0.484 nan 8.270 nan 0.000 0.450 306 N N 1.602 120.505 118.700 0.338 0.000 2.472 306 N HA 0.339 5.080 4.740 0.001 0.000 0.277 306 N C -1.008 174.610 175.510 0.180 0.000 1.081 306 N CA -0.358 52.835 53.050 0.238 0.000 0.973 306 N CB 1.666 40.264 38.487 0.185 0.000 1.105 306 N HN 0.473 nan 8.380 nan 0.000 0.470 307 V N 3.023 122.980 119.914 0.071 0.000 2.581 307 V HA 0.258 4.378 4.120 0.001 0.000 0.303 307 V C 1.257 177.351 176.094 0.000 0.000 1.041 307 V CA -0.626 61.695 62.300 0.036 0.000 0.907 307 V CB 1.703 33.545 31.823 0.032 0.000 0.994 307 V HN 0.741 nan 8.190 nan 0.000 0.442 308 E N 1.323 121.514 120.200 -0.015 0.000 2.150 308 E HA -0.156 4.195 4.350 0.001 0.000 0.193 308 E C 1.563 178.155 176.600 -0.013 0.000 0.985 308 E CA 0.961 57.348 56.400 -0.022 0.000 0.814 308 E CB 0.223 29.906 29.700 -0.028 0.000 0.752 308 E HN 0.696 nan 8.360 nan 0.000 0.466 309 E N 0.019 120.215 120.200 -0.006 0.000 2.204 309 E HA -0.034 4.317 4.350 0.001 0.000 0.195 309 E C 0.998 177.594 176.600 -0.006 0.000 0.990 309 E CA 0.884 57.280 56.400 -0.006 0.000 0.821 309 E CB 0.080 29.779 29.700 -0.002 0.000 0.750 309 E HN 0.235 nan 8.360 nan 0.000 0.477 310 G N -0.817 107.981 108.800 -0.003 0.000 2.435 310 G HA2 0.387 4.348 3.960 0.001 0.000 0.603 310 G HA3 0.387 4.348 3.960 0.001 0.000 0.603 310 G C 0.058 174.960 174.900 0.004 0.000 1.496 310 G CA -0.221 44.878 45.100 -0.002 0.000 0.896 310 G HN 0.552 nan 8.290 nan 0.000 0.657 311 G N -0.401 108.399 108.800 0.000 0.000 2.828 311 G HA2 0.477 4.438 3.960 0.001 0.000 0.463 311 G HA3 0.477 4.438 3.960 0.001 0.000 0.463 311 G C 0.269 175.170 174.900 0.001 0.000 1.394 311 G CA 0.781 45.882 45.100 0.001 0.000 0.862 311 G HN 2.921 nan 8.290 nan 0.000 0.540 312 S N -1.872 113.825 115.700 -0.005 0.000 2.615 312 S HA 0.748 5.219 4.470 0.001 0.000 0.269 312 S C -1.383 173.199 174.600 -0.031 0.000 1.161 312 S CA -0.243 57.951 58.200 -0.009 0.000 0.817 312 S CB 2.176 65.372 63.200 -0.006 0.000 1.131 312 S HN 2.149 nan 8.310 nan 0.000 0.467 313 L N 2.127 123.316 121.223 -0.057 0.000 2.372 313 L HA 0.726 5.066 4.340 0.001 0.000 0.273 313 L C -0.317 176.487 176.870 -0.110 0.000 0.989 313 L CA 0.218 55.006 54.840 -0.087 0.000 0.841 313 L CB 1.611 43.597 42.059 -0.121 0.000 1.225 313 L HN 1.088 nan 8.230 nan 0.000 0.414 314 T N 3.641 118.148 114.554 -0.079 0.000 2.779 314 T HA 0.734 5.085 4.350 0.001 0.000 0.280 314 T C -0.345 174.324 174.700 -0.053 0.000 0.987 314 T CA -0.412 61.643 62.100 -0.074 0.000 0.966 314 T CB 0.692 69.539 68.868 -0.034 0.000 0.933 314 T HN 0.432 nan 8.240 nan 0.000 0.442 315 I N 4.474 125.007 120.570 -0.063 0.000 2.382 315 I HA 0.428 4.599 4.170 0.001 0.000 0.286 315 I C -0.463 175.734 176.117 0.135 0.000 1.002 315 I CA -0.975 60.347 61.300 0.038 0.000 1.135 315 I CB 1.756 39.786 38.000 0.049 0.000 1.288 315 I HN 0.626 nan 8.210 nan 0.000 0.448 316 I N 6.445 127.099 120.570 0.139 0.000 2.388 316 I HA 0.515 4.686 4.170 0.001 0.000 0.281 316 I C 0.212 176.405 176.117 0.126 0.000 1.046 316 I CA -0.231 61.153 61.300 0.140 0.000 1.187 316 I CB 1.077 39.127 38.000 0.082 0.000 1.351 316 I HN 0.573 nan 8.210 nan 0.000 0.472 317 A N 4.054 126.955 122.820 0.134 0.000 2.324 317 A HA 0.749 5.069 4.320 0.001 0.000 0.330 317 A C 0.235 177.759 177.584 -0.100 0.000 1.165 317 A CA -0.536 51.490 52.037 -0.019 0.000 0.813 317 A CB 0.876 19.777 19.000 -0.165 0.000 1.197 317 A HN 0.633 nan 8.150 nan 0.000 0.484 318 T N 0.073 114.568 114.554 -0.098 0.000 2.806 318 T HA 0.650 5.001 4.350 0.001 0.000 0.290 318 T C 0.029 174.652 174.700 -0.127 0.000 0.966 318 T CA 0.056 62.100 62.100 -0.092 0.000 1.060 318 T CB 1.256 70.089 68.868 -0.059 0.000 0.927 318 T HN 1.348 nan 8.240 nan 0.000 0.485 319 A N 3.643 126.406 122.820 -0.095 0.000 2.317 319 A HA 0.699 5.020 4.320 0.001 0.000 0.327 319 A C -0.621 176.929 177.584 -0.055 0.000 1.178 319 A CA -0.908 51.105 52.037 -0.040 0.000 0.817 319 A CB 0.459 19.523 19.000 0.106 0.000 1.189 319 A HN 0.741 nan 8.150 nan 0.000 0.489 320 L N 2.973 124.162 121.223 -0.056 0.000 2.265 320 L HA 0.523 4.863 4.340 0.001 0.000 0.289 320 L C -0.015 176.768 176.870 -0.144 0.000 1.033 320 L CA 0.227 55.011 54.840 -0.093 0.000 0.814 320 L CB 1.021 43.040 42.059 -0.066 0.000 1.203 320 L HN 0.726 nan 8.230 nan 0.000 0.423 321 I N 2.531 122.965 120.570 -0.227 0.000 2.750 321 I HA 0.368 4.539 4.170 0.001 0.000 0.308 321 I C -0.452 175.575 176.117 -0.150 0.000 1.016 321 I CA -0.328 60.804 61.300 -0.280 0.000 1.098 321 I CB 1.300 38.995 38.000 -0.509 0.000 1.279 321 I HN 0.671 nan 8.210 nan 0.000 0.454 322 D N 3.669 124.001 120.400 -0.113 0.000 2.718 322 D HA -0.144 4.497 4.640 0.001 0.000 0.242 322 D C 0.468 176.736 176.300 -0.054 0.000 1.123 322 D CA 0.970 54.928 54.000 -0.069 0.000 0.690 322 D CB -1.121 39.639 40.800 -0.066 0.000 1.059 322 D HN 0.681 nan 8.370 nan 0.000 0.429 323 T N -1.599 112.927 114.554 -0.046 0.000 3.042 323 T HA 0.366 4.717 4.350 0.001 0.000 0.245 323 T C 1.732 176.414 174.700 -0.030 0.000 1.029 323 T CA 1.038 63.115 62.100 -0.039 0.000 1.120 323 T CB 0.826 69.670 68.868 -0.039 0.000 0.917 323 T HN 0.588 nan 8.240 nan 0.000 0.467 324 G N 1.246 110.033 108.800 -0.022 0.000 2.284 324 G HA2 -0.228 3.733 3.960 0.001 0.000 0.216 324 G HA3 -0.228 3.733 3.960 0.001 0.000 0.216 324 G C 0.502 175.397 174.900 -0.009 0.000 1.009 324 G CA 0.174 45.265 45.100 -0.015 0.000 0.625 324 G HN 0.606 nan 8.290 nan 0.000 0.501 325 S N 1.443 117.137 115.700 -0.010 0.000 2.481 325 S HA 0.344 4.815 4.470 0.001 0.000 0.282 325 S C 1.737 176.342 174.600 0.008 0.000 1.243 325 S CA 0.621 58.819 58.200 -0.003 0.000 1.078 325 S CB 0.539 63.735 63.200 -0.007 0.000 0.916 325 S HN 0.392 nan 8.310 nan 0.000 0.495 326 K N 4.151 124.557 120.400 0.011 0.000 2.211 326 K HA -0.169 4.152 4.320 0.001 0.000 0.204 326 K C 1.979 178.595 176.600 0.026 0.000 1.047 326 K CA 1.729 58.027 56.287 0.018 0.000 0.935 326 K CB -0.231 32.278 32.500 0.014 0.000 0.728 326 K HN 0.862 nan 8.250 nan 0.000 0.452 327 M N -0.750 118.865 119.600 0.025 0.000 2.388 327 M HA 0.012 4.493 4.480 0.001 0.000 0.265 327 M C 1.022 177.349 176.300 0.045 0.000 1.088 327 M CA 1.469 56.789 55.300 0.033 0.000 1.134 327 M CB -0.003 32.614 32.600 0.029 0.000 1.384 327 M HN -0.184 nan 8.290 nan 0.000 0.447 328 D N 1.683 122.106 120.400 0.039 0.000 2.219 328 D HA -0.120 4.521 4.640 0.001 0.000 0.205 328 D C 1.947 178.296 176.300 0.082 0.000 0.970 328 D CA 1.147 55.175 54.000 0.048 0.000 0.851 328 D CB -0.023 40.787 40.800 0.017 0.000 0.943 328 D HN 0.555 nan 8.370 nan 0.000 0.488 329 E N 0.353 120.598 120.200 0.075 0.000 2.152 329 E HA -0.064 4.287 4.350 0.001 0.000 0.192 329 E C 2.417 179.099 176.600 0.137 0.000 0.983 329 E CA 0.290 56.758 56.400 0.114 0.000 0.818 329 E CB -0.020 29.726 29.700 0.076 0.000 0.758 329 E HN 0.194 nan 8.360 nan 0.000 0.467 330 V N 1.682 121.647 119.914 0.085 0.000 2.453 330 V HA -0.188 3.933 4.120 0.001 0.000 0.247 330 V C 2.365 178.490 176.094 0.052 0.000 1.048 330 V CA 1.160 63.492 62.300 0.054 0.000 1.049 330 V CB -0.416 31.425 31.823 0.031 0.000 0.672 330 V HN 0.155 nan 8.190 nan 0.000 0.457 331 I N -0.786 119.839 120.570 0.091 0.000 2.252 331 I HA -0.259 3.912 4.170 0.001 0.000 0.245 331 I C 2.451 178.691 176.117 0.205 0.000 1.102 331 I CA 1.861 63.236 61.300 0.125 0.000 1.385 331 I CB -0.467 37.631 38.000 0.163 0.000 1.064 331 I HN 0.375 nan 8.210 nan 0.000 0.414 332 Y N 1.978 122.340 120.300 0.103 0.000 2.274 332 Y HA -0.238 4.313 4.550 0.001 0.000 0.290 332 Y C 2.396 178.353 175.900 0.094 0.000 1.145 332 Y CA 1.480 59.647 58.100 0.112 0.000 1.203 332 Y CB -0.170 38.328 38.460 0.063 0.000 0.984 332 Y HN 0.117 nan 8.280 nan 0.000 0.533 333 E N 0.397 120.546 120.200 -0.086 0.000 2.150 333 E HA -0.146 4.205 4.350 0.001 0.000 0.193 333 E C 1.440 177.924 176.600 -0.194 0.000 0.985 333 E CA 1.129 57.421 56.400 -0.179 0.000 0.814 333 E CB -0.077 29.595 29.700 -0.048 0.000 0.752 333 E HN 0.652 nan 8.360 nan 0.000 0.466 334 E N -1.106 118.972 120.200 -0.204 0.000 2.465 334 E HA 0.064 4.415 4.350 0.001 0.000 0.191 334 E C 0.742 177.039 176.600 -0.506 0.000 1.053 334 E CA 0.022 56.223 56.400 -0.333 0.000 0.869 334 E CB 0.131 29.593 29.700 -0.396 0.000 0.977 334 E HN 0.300 nan 8.360 nan 0.000 0.483 335 F N 0.160 120.035 119.950 -0.125 0.000 2.784 335 F HA 0.118 4.645 4.527 0.001 0.000 0.316 335 F C 1.135 176.864 175.800 -0.118 0.000 1.026 335 F CA -0.554 57.389 58.000 -0.096 0.000 1.188 335 F CB 0.794 39.718 39.000 -0.126 0.000 0.999 335 F HN -0.267 nan 8.300 nan 0.000 0.605 336 K N 1.561 121.889 120.400 -0.121 0.000 2.430 336 K HA 0.210 4.531 4.320 0.001 0.000 0.280 336 K C 0.867 177.448 176.600 -0.032 0.000 1.063 336 K CA 1.333 57.509 56.287 -0.186 0.000 1.071 336 K CB 0.184 32.334 32.500 -0.584 0.000 0.899 336 K HN 0.514 nan 8.250 nan 0.000 0.473 337 G N 2.860 111.695 108.800 0.059 0.000 2.284 337 G HA2 -0.353 3.608 3.960 0.001 0.000 0.216 337 G HA3 -0.353 3.608 3.960 0.001 0.000 0.216 337 G C 0.937 175.898 174.900 0.102 0.000 1.009 337 G CA 0.568 45.714 45.100 0.077 0.000 0.625 337 G HN 0.674 nan 8.290 nan 0.000 0.501 338 T N -0.036 114.601 114.554 0.137 0.000 2.777 338 T HA 0.317 4.668 4.350 0.001 0.000 0.266 338 T C 1.778 176.586 174.700 0.180 0.000 1.040 338 T CA 1.593 63.792 62.100 0.165 0.000 1.141 338 T CB -0.525 68.482 68.868 0.232 0.000 0.868 338 T HN 1.598 nan 8.240 nan 0.000 0.444 339 G N 2.939 111.903 108.800 0.273 0.000 2.343 339 G HA2 0.212 4.173 3.960 0.001 0.000 0.254 339 G HA3 0.212 4.173 3.960 0.001 0.000 0.254 339 G C 0.686 175.655 174.900 0.115 0.000 1.277 339 G CA -0.486 44.750 45.100 0.227 0.000 0.909 339 G HN 0.700 nan 8.290 nan 0.000 0.502 340 N N 2.170 120.896 118.700 0.044 0.000 2.551 340 N HA -0.029 4.712 4.740 0.001 0.000 0.199 340 N C 0.328 175.872 175.510 0.058 0.000 1.277 340 N CA 0.178 53.255 53.050 0.046 0.000 0.870 340 N CB 0.211 38.712 38.487 0.023 0.000 1.028 340 N HN 0.363 nan 8.380 nan 0.000 0.452 341 M N 1.598 121.241 119.600 0.072 0.000 2.296 341 M HA 0.106 4.586 4.480 0.001 0.000 0.268 341 M C -2.195 174.149 176.300 0.073 0.000 1.048 341 M CA -0.062 55.279 55.300 0.068 0.000 0.966 341 M CB 2.229 34.861 32.600 0.053 0.000 1.912 341 M HN 0.269 nan 8.290 nan 0.000 0.484 342 E N 4.746 124.980 120.200 0.056 0.000 2.275 342 E HA 0.647 4.998 4.350 0.001 0.000 0.270 342 E C -1.831 174.748 176.600 -0.035 0.000 0.882 342 E CA -1.015 55.382 56.400 -0.005 0.000 0.758 342 E CB 3.179 32.866 29.700 -0.022 0.000 1.195 342 E HN 0.701 nan 8.360 nan 0.000 0.419 343 L N 3.368 124.534 121.223 -0.095 0.000 2.319 343 L HA 0.442 4.783 4.340 0.001 0.000 0.281 343 L C -1.468 175.333 176.870 -0.115 0.000 1.005 343 L CA -0.718 54.097 54.840 -0.042 0.000 0.828 343 L CB 0.742 42.797 42.059 -0.007 0.000 1.227 343 L HN 0.657 nan 8.230 nan 0.000 0.415 344 H N 5.287 124.369 119.070 0.021 0.000 2.652 344 H HA 0.390 4.947 4.556 0.001 0.000 0.298 344 H C -0.443 174.891 175.328 0.010 0.000 1.076 344 H CA -0.228 55.832 56.048 0.020 0.000 1.360 344 H CB 0.831 30.607 29.762 0.023 0.000 1.421 344 H HN 0.489 nan 8.280 nan 0.000 0.464 345 L N 1.830 123.102 121.223 0.081 0.000 2.418 345 L HA 0.321 4.662 4.340 0.001 0.000 0.265 345 L C 0.630 177.527 176.870 0.044 0.000 1.143 345 L CA -0.311 54.562 54.840 0.055 0.000 0.809 345 L CB 1.141 43.221 42.059 0.034 0.000 1.124 345 L HN 0.500 nan 8.230 nan 0.000 0.456 346 S N 0.722 116.433 115.700 0.017 0.000 2.526 346 S HA 0.344 4.815 4.470 0.001 0.000 0.293 346 S C 0.632 175.209 174.600 -0.039 0.000 1.092 346 S CA -0.740 57.456 58.200 -0.007 0.000 0.980 346 S CB 1.828 65.022 63.200 -0.009 0.000 1.048 346 S HN 0.682 nan 8.310 nan 0.000 0.483 347 R N 2.660 123.135 120.500 -0.041 0.000 2.092 347 R HA 0.004 4.345 4.340 0.001 0.000 0.231 347 R C 1.675 177.931 176.300 -0.073 0.000 1.119 347 R CA 1.501 57.570 56.100 -0.053 0.000 0.970 347 R CB -0.133 30.142 30.300 -0.042 0.000 0.864 347 R HN 0.638 nan 8.270 nan 0.000 0.440 348 K N 0.300 120.661 120.400 -0.065 0.000 2.032 348 K HA -0.134 4.187 4.320 0.001 0.000 0.209 348 K C 1.994 178.533 176.600 -0.101 0.000 1.048 348 K CA 1.647 57.893 56.287 -0.070 0.000 0.927 348 K CB -0.134 32.334 32.500 -0.053 0.000 0.712 348 K HN 0.231 nan 8.250 nan 0.000 0.441 349 I N 0.520 121.021 120.570 -0.115 0.000 2.353 349 I HA -0.117 4.054 4.170 0.001 0.000 0.248 349 I C 2.430 178.360 176.117 -0.313 0.000 1.119 349 I CA 1.146 62.348 61.300 -0.164 0.000 1.417 349 I CB -1.523 36.403 38.000 -0.123 0.000 1.078 349 I HN 0.020 nan 8.210 nan 0.000 0.421 350 A N 1.108 123.732 122.820 -0.326 0.000 1.930 350 A HA -0.160 4.161 4.320 0.001 0.000 0.217 350 A C 2.271 179.644 177.584 -0.353 0.000 1.175 350 A CA 1.242 52.977 52.037 -0.504 0.000 0.627 350 A CB -0.594 18.262 19.000 -0.240 0.000 0.815 350 A HN 0.454 nan 8.150 nan 0.000 0.443 351 E N -0.262 119.824 120.200 -0.190 0.000 2.150 351 E HA -0.114 4.237 4.350 0.001 0.000 0.193 351 E C 1.018 177.551 176.600 -0.111 0.000 0.985 351 E CA 0.918 57.250 56.400 -0.113 0.000 0.814 351 E CB -0.044 29.611 29.700 -0.075 0.000 0.752 351 E HN 0.500 nan 8.360 nan 0.000 0.466 352 K N 0.226 120.539 120.400 -0.144 0.000 2.500 352 K HA 0.150 4.471 4.320 0.001 0.000 0.206 352 K C -0.122 176.402 176.600 -0.127 0.000 1.034 352 K CA -0.135 56.087 56.287 -0.107 0.000 1.179 352 K CB 0.580 33.029 32.500 -0.085 0.000 0.884 352 K HN -0.034 nan 8.250 nan 0.000 0.493 353 R N -1.150 119.227 120.500 -0.206 0.000 4.016 353 R HA -0.137 4.204 4.340 0.001 0.000 0.385 353 R C -0.362 175.850 176.300 -0.146 0.000 1.158 353 R CA 0.692 56.707 56.100 -0.142 0.000 1.117 353 R CB -2.724 27.607 30.300 0.051 0.000 1.635 353 R HN 0.031 nan 8.270 nan 0.000 0.560 354 V N 2.673 122.439 119.914 -0.247 0.000 2.299 354 V HA 0.239 4.360 4.120 0.001 0.000 0.255 354 V C 1.280 177.256 176.094 -0.197 0.000 1.100 354 V CA -0.179 62.048 62.300 -0.122 0.000 0.938 354 V CB -0.122 31.657 31.823 -0.073 0.000 1.139 354 V HN -0.025 nan 8.190 nan 0.000 0.490 355 F N 4.515 124.465 119.950 -0.001 0.000 2.098 355 F HA 0.326 4.853 4.527 0.001 0.000 0.215 355 F C -1.124 174.680 175.800 0.006 0.000 0.812 355 F CA -1.391 56.610 58.000 0.001 0.000 1.147 355 F CB -0.519 38.478 39.000 -0.004 0.000 2.069 355 F HN 0.315 nan 8.300 nan 0.000 0.613 356 P HA -0.224 nan 4.420 nan 0.000 0.061 356 P C -0.747 176.619 177.300 0.112 0.000 0.594 356 P CA 0.691 63.892 63.100 0.169 0.000 1.066 356 P CB -1.078 30.688 31.700 0.109 0.000 1.777 357 A N 3.254 126.132 122.820 0.097 0.000 2.558 357 A HA 0.001 4.322 4.320 0.001 0.000 0.235 357 A C 0.759 178.372 177.584 0.048 0.000 1.677 357 A CA 0.057 52.100 52.037 0.010 0.000 1.531 357 A CB -1.227 17.749 19.000 -0.040 0.000 0.841 357 A HN 0.419 nan 8.150 nan 0.000 0.631 358 I N 0.509 121.124 120.570 0.074 0.000 2.322 358 I HA 0.054 4.225 4.170 0.001 0.000 0.292 358 I C 0.300 176.481 176.117 0.106 0.000 1.060 358 I CA -0.143 61.212 61.300 0.093 0.000 1.309 358 I CB 1.019 39.083 38.000 0.107 0.000 1.415 358 I HN 0.286 nan 8.210 nan 0.000 0.492 359 D N 5.100 125.557 120.400 0.095 0.000 2.398 359 D HA -0.091 4.550 4.640 0.001 0.000 0.250 359 D C 1.033 177.394 176.300 0.101 0.000 1.287 359 D CA 0.359 54.408 54.000 0.083 0.000 0.992 359 D CB 0.199 41.030 40.800 0.052 0.000 1.071 359 D HN 0.460 nan 8.370 nan 0.000 0.514 360 Y N 3.586 123.892 120.300 0.009 0.000 2.165 360 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 360 Y C 1.613 177.505 175.900 -0.013 0.000 1.155 360 Y CA 1.458 59.562 58.100 0.007 0.000 1.164 360 Y CB 0.074 38.539 38.460 0.009 0.000 0.978 360 Y HN 0.423 nan 8.280 nan 0.000 0.513 361 N N -0.115 118.665 118.700 0.133 0.000 2.550 361 N HA -0.072 4.669 4.740 0.001 0.000 0.186 361 N C 1.464 176.953 175.510 -0.034 0.000 1.110 361 N CA 0.877 53.954 53.050 0.045 0.000 0.912 361 N CB -0.135 38.337 38.487 -0.026 0.000 0.968 361 N HN 0.418 nan 8.380 nan 0.000 0.448 362 R N -0.489 119.972 120.500 -0.065 0.000 2.373 362 R HA 0.262 4.603 4.340 0.001 0.000 0.221 362 R C 0.172 176.480 176.300 0.014 0.000 0.893 362 R CA -0.040 55.983 56.100 -0.128 0.000 1.049 362 R CB 0.556 30.638 30.300 -0.364 0.000 1.119 362 R HN -0.046 nan 8.270 nan 0.000 0.535 363 S N -0.638 115.083 115.700 0.035 0.000 2.634 363 S HA 0.696 5.167 4.470 0.001 0.000 0.261 363 S C 0.214 174.775 174.600 -0.065 0.000 1.271 363 S CA 0.144 58.377 58.200 0.055 0.000 0.985 363 S CB 1.529 64.705 63.200 -0.041 0.000 0.968 363 S HN 0.509 nan 8.310 nan 0.000 0.568 364 G N -0.031 108.739 108.800 -0.051 0.000 2.353 364 G HA2 0.340 4.301 3.960 0.001 0.000 0.424 364 G HA3 0.340 4.301 3.960 0.001 0.000 0.424 364 G C -0.755 174.158 174.900 0.021 0.000 1.320 364 G CA -0.360 44.704 45.100 -0.061 0.000 0.995 364 G HN 1.049 nan 8.290 nan 0.000 0.580 365 T N -1.981 112.602 114.554 0.048 0.000 2.907 365 T HA 0.775 5.126 4.350 0.001 0.000 0.292 365 T C -0.002 174.765 174.700 0.112 0.000 1.043 365 T CA -0.573 61.573 62.100 0.077 0.000 1.003 365 T CB 2.346 71.256 68.868 0.071 0.000 1.084 365 T HN 0.756 nan 8.240 nan 0.000 0.483 366 R N 1.197 121.757 120.500 0.099 0.000 2.441 366 R HA 0.358 4.698 4.340 0.001 0.000 0.284 366 R C -0.169 176.186 176.300 0.092 0.000 1.070 366 R CA -0.391 55.771 56.100 0.103 0.000 1.047 366 R CB 0.274 30.624 30.300 0.083 0.000 1.016 366 R HN 0.844 nan 8.270 nan 0.000 0.477 367 K N 2.096 122.549 120.400 0.090 0.000 3.974 367 K HA -0.247 4.074 4.320 0.001 0.000 0.280 367 K C 0.026 176.678 176.600 0.087 0.000 0.949 367 K CA 0.859 57.188 56.287 0.070 0.000 0.817 367 K CB -0.606 31.923 32.500 0.048 0.000 1.535 367 K HN 0.757 nan 8.250 nan 0.000 0.444 368 E N 1.164 121.443 120.200 0.132 0.000 2.358 368 E HA -0.133 4.218 4.350 0.001 0.000 0.195 368 E C 1.893 178.571 176.600 0.129 0.000 1.010 368 E CA 0.764 57.263 56.400 0.165 0.000 0.856 368 E CB 0.329 30.210 29.700 0.302 0.000 0.795 368 E HN 0.493 nan 8.360 nan 0.000 0.504 369 E N 0.603 120.853 120.200 0.082 0.000 2.208 369 E HA -0.176 4.174 4.350 0.001 0.000 0.193 369 E C 1.757 178.381 176.600 0.039 0.000 0.988 369 E CA 0.715 57.143 56.400 0.047 0.000 0.828 369 E CB -0.225 29.475 29.700 0.001 0.000 0.763 369 E HN 0.364 nan 8.360 nan 0.000 0.478 370 L N 0.389 121.635 121.223 0.038 0.000 2.418 370 L HA 0.081 4.421 4.340 0.001 0.000 0.218 370 L C 2.408 179.297 176.870 0.032 0.000 1.125 370 L CA 0.281 55.136 54.840 0.026 0.000 0.835 370 L CB -0.148 41.922 42.059 0.019 0.000 0.953 370 L HN 0.041 nan 8.230 nan 0.000 0.454 371 L N -1.147 120.106 121.223 0.049 0.000 2.416 371 L HA 0.107 4.448 4.340 0.001 0.000 0.216 371 L C 0.960 177.864 176.870 0.058 0.000 1.098 371 L CA 0.259 55.130 54.840 0.051 0.000 0.840 371 L CB -0.351 41.745 42.059 0.063 0.000 0.981 371 L HN 0.285 nan 8.230 nan 0.000 0.462 372 T N -2.778 111.814 114.554 0.064 0.000 2.942 372 T HA 0.465 4.816 4.350 0.001 0.000 0.289 372 T C 0.108 174.836 174.700 0.046 0.000 1.044 372 T CA -0.658 61.482 62.100 0.067 0.000 1.023 372 T CB 1.742 70.664 68.868 0.090 0.000 1.123 372 T HN 0.060 nan 8.240 nan 0.000 0.512 373 T N -0.415 114.163 114.554 0.040 0.000 2.904 373 T HA 0.267 4.618 4.350 0.001 0.000 0.290 373 T C 1.237 175.946 174.700 0.015 0.000 1.018 373 T CA -0.777 61.338 62.100 0.025 0.000 1.075 373 T CB 0.936 69.819 68.868 0.025 0.000 0.986 373 T HN 0.646 nan 8.240 nan 0.000 0.523 374 Q N 0.049 119.853 119.800 0.006 0.000 2.135 374 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 374 Q C 2.031 178.024 176.000 -0.013 0.000 0.981 374 Q CA 1.737 57.538 55.803 -0.004 0.000 0.856 374 Q CB -0.141 28.592 28.738 -0.008 0.000 0.902 374 Q HN 0.824 nan 8.270 nan 0.000 0.425 375 E N 0.605 120.800 120.200 -0.008 0.000 2.204 375 E HA -0.161 4.190 4.350 0.001 0.000 0.194 375 E C 1.538 178.100 176.600 -0.064 0.000 0.989 375 E CA 0.919 57.310 56.400 -0.016 0.000 0.824 375 E CB 0.168 29.878 29.700 0.016 0.000 0.756 375 E HN 0.291 nan 8.360 nan 0.000 0.477 376 E N -0.831 119.333 120.200 -0.061 0.000 2.166 376 E HA -0.056 4.295 4.350 0.001 0.000 0.192 376 E C 1.929 178.443 176.600 -0.143 0.000 0.967 376 E CA 0.210 56.526 56.400 -0.140 0.000 0.840 376 E CB 0.056 29.747 29.700 -0.014 0.000 0.795 376 E HN 0.241 nan 8.360 nan 0.000 0.470 377 L N 1.518 122.729 121.223 -0.019 0.000 2.046 377 L HA -0.207 4.134 4.340 0.001 0.000 0.208 377 L C 2.273 179.195 176.870 0.088 0.000 1.077 377 L CA 1.748 56.631 54.840 0.072 0.000 0.747 377 L CB -0.279 41.824 42.059 0.073 0.000 0.896 377 L HN 0.102 nan 8.230 nan 0.000 0.432 378 Q N -0.297 119.507 119.800 0.007 0.000 2.050 378 Q HA -0.261 4.080 4.340 0.001 0.000 0.202 378 Q C 2.281 178.271 176.000 -0.016 0.000 0.980 378 Q CA 2.032 57.844 55.803 0.014 0.000 0.840 378 Q CB -0.188 28.537 28.738 -0.021 0.000 0.898 378 Q HN 0.574 nan 8.270 nan 0.000 0.424 379 K N 0.089 120.372 120.400 -0.195 0.000 2.103 379 K HA -0.117 4.204 4.320 0.001 0.000 0.207 379 K C 2.158 178.597 176.600 -0.268 0.000 1.048 379 K CA 1.241 57.281 56.287 -0.411 0.000 0.930 379 K CB -0.068 31.807 32.500 -1.043 0.000 0.716 379 K HN 0.217 nan 8.250 nan 0.000 0.444 380 M N -1.141 118.366 119.600 -0.155 0.000 2.077 380 M HA -0.181 4.299 4.480 0.001 0.000 0.261 380 M C 1.701 178.121 176.300 0.200 0.000 1.070 380 M CA 1.718 57.134 55.300 0.193 0.000 1.125 380 M CB -0.387 32.344 32.600 0.218 0.000 1.339 380 M HN 0.261 nan 8.290 nan 0.000 0.409 381 W N 0.281 121.632 121.300 0.084 0.000 2.800 381 W HA -0.049 4.612 4.660 0.001 0.000 0.249 381 W C 1.950 178.522 176.519 0.088 0.000 1.294 381 W CA 0.167 57.567 57.345 0.092 0.000 1.402 381 W CB -0.090 29.399 29.460 0.050 0.000 1.126 381 W HN 0.131 nan 8.180 nan 0.000 0.652 382 I N -0.417 120.301 120.570 0.247 0.000 2.193 382 I HA -0.216 3.955 4.170 0.001 0.000 0.240 382 I C 2.226 178.445 176.117 0.170 0.000 1.084 382 I CA 1.253 62.658 61.300 0.174 0.000 1.365 382 I CB -1.544 36.526 38.000 0.116 0.000 1.064 382 I HN -0.025 nan 8.210 nan 0.000 0.410 383 L N 0.380 121.728 121.223 0.208 0.000 2.265 383 L HA -0.163 4.178 4.340 0.001 0.000 0.215 383 L C 2.691 179.647 176.870 0.144 0.000 1.117 383 L CA 1.160 56.121 54.840 0.201 0.000 0.782 383 L CB -0.242 41.994 42.059 0.296 0.000 0.914 383 L HN 0.122 nan 8.230 nan 0.000 0.441 384 R N -0.615 119.973 120.500 0.146 0.000 2.127 384 R HA -0.080 4.261 4.340 0.001 0.000 0.217 384 R C 2.069 178.444 176.300 0.124 0.000 1.074 384 R CA 0.931 57.111 56.100 0.133 0.000 0.991 384 R CB 0.116 30.329 30.300 -0.144 0.000 0.895 384 R HN 0.272 nan 8.270 nan 0.000 0.450 385 K N 0.373 120.848 120.400 0.125 0.000 2.296 385 K HA -0.036 4.285 4.320 0.001 0.000 0.200 385 K C 1.884 178.537 176.600 0.088 0.000 1.048 385 K CA 0.992 57.347 56.287 0.114 0.000 0.966 385 K CB 0.075 32.646 32.500 0.118 0.000 0.754 385 K HN 0.356 nan 8.250 nan 0.000 0.466 386 I N -2.408 118.207 120.570 0.076 0.000 3.030 386 I HA -0.002 4.169 4.170 0.001 0.000 0.270 386 I C 1.590 177.684 176.117 -0.039 0.000 1.211 386 I CA 0.975 62.289 61.300 0.024 0.000 1.479 386 I CB 0.099 38.128 38.000 0.049 0.000 1.105 386 I HN -0.034 nan 8.210 nan 0.000 0.447 387 I N 0.603 121.174 120.570 0.001 0.000 3.265 387 I HA -0.100 4.071 4.170 0.001 0.000 0.282 387 I C 2.516 178.639 176.117 0.009 0.000 1.207 387 I CA 0.251 61.518 61.300 -0.055 0.000 1.449 387 I CB -0.620 37.306 38.000 -0.124 0.000 1.121 387 I HN 0.338 nan 8.210 nan 0.000 0.442 388 H N 2.923 121.993 119.070 0.000 0.000 2.325 388 H HA -0.179 4.377 4.556 0.001 0.000 0.293 388 H C -0.708 174.614 175.328 -0.010 0.000 1.106 388 H CA 2.254 58.311 56.048 0.015 0.000 1.247 388 H CB -1.082 28.697 29.762 0.029 0.000 1.359 388 H HN 0.186 nan 8.280 nan 0.000 0.488 389 P HA -0.018 nan 4.420 nan 0.000 0.233 389 P C 0.527 177.782 177.300 -0.075 0.000 1.167 389 P CA 0.611 63.715 63.100 0.008 0.000 0.770 389 P CB -0.106 31.611 31.700 0.028 0.000 0.837 390 M N -0.208 119.330 119.600 -0.103 0.000 2.242 390 M HA 0.264 4.744 4.480 0.001 0.000 0.344 390 M C 1.068 177.312 176.300 -0.093 0.000 1.140 390 M CA -0.204 55.028 55.300 -0.115 0.000 1.160 390 M CB 0.564 33.074 32.600 -0.149 0.000 1.491 390 M HN -0.071 nan 8.290 nan 0.000 0.459 391 G N 1.421 110.176 108.800 -0.075 0.000 2.527 391 G HA2 0.107 4.068 3.960 0.001 0.000 0.248 391 G HA3 0.107 4.068 3.960 0.001 0.000 0.248 391 G C 0.426 175.298 174.900 -0.046 0.000 1.231 391 G CA -0.441 44.623 45.100 -0.060 0.000 0.838 391 G HN 0.927 nan 8.290 nan 0.000 0.570 392 E N 0.569 120.744 120.200 -0.041 0.000 2.048 392 E HA -0.254 4.096 4.350 0.001 0.000 0.202 392 E C 2.364 178.953 176.600 -0.018 0.000 1.021 392 E CA 1.686 58.071 56.400 -0.026 0.000 0.825 392 E CB -0.193 29.489 29.700 -0.030 0.000 0.756 392 E HN 0.592 nan 8.360 nan 0.000 0.454 393 I N 1.311 121.864 120.570 -0.029 0.000 2.394 393 I HA -0.203 3.968 4.170 0.001 0.000 0.251 393 I C 1.914 178.023 176.117 -0.013 0.000 1.136 393 I CA 1.122 62.404 61.300 -0.030 0.000 1.425 393 I CB -0.280 37.696 38.000 -0.040 0.000 1.079 393 I HN -0.036 nan 8.210 nan 0.000 0.425 394 D N 1.139 121.531 120.400 -0.014 0.000 2.123 394 D HA -0.083 4.558 4.640 0.001 0.000 0.200 394 D C 2.359 178.677 176.300 0.029 0.000 0.976 394 D CA 1.598 55.597 54.000 -0.002 0.000 0.831 394 D CB -0.060 40.721 40.800 -0.030 0.000 0.974 394 D HN 0.371 nan 8.370 nan 0.000 0.469 395 A N 0.545 123.371 122.820 0.010 0.000 1.972 395 A HA -0.165 4.156 4.320 0.001 0.000 0.219 395 A C 2.080 179.711 177.584 0.079 0.000 1.169 395 A CA 1.291 53.349 52.037 0.034 0.000 0.635 395 A CB -0.295 18.705 19.000 -0.001 0.000 0.810 395 A HN 0.114 nan 8.150 nan 0.000 0.446 396 M N -0.374 119.256 119.600 0.049 0.000 2.216 396 M HA 0.034 4.515 4.480 0.001 0.000 0.264 396 M C 1.754 178.073 176.300 0.031 0.000 1.080 396 M CA 1.624 56.946 55.300 0.037 0.000 1.153 396 M CB -0.520 32.094 32.600 0.022 0.000 1.356 396 M HN 0.496 nan 8.290 nan 0.000 0.432 397 E N -1.045 119.178 120.200 0.039 0.000 2.118 397 E HA -0.243 4.108 4.350 0.001 0.000 0.195 397 E C 1.799 178.432 176.600 0.056 0.000 0.992 397 E CA 1.532 57.953 56.400 0.036 0.000 0.804 397 E CB -0.401 29.321 29.700 0.036 0.000 0.741 397 E HN 0.520 nan 8.360 nan 0.000 0.458 398 F N 1.067 120.984 119.950 -0.056 0.000 2.134 398 F HA -0.163 4.365 4.527 0.001 0.000 0.299 398 F C 1.850 177.604 175.800 -0.078 0.000 1.097 398 F CA 1.236 59.197 58.000 -0.064 0.000 1.264 398 F CB -0.179 38.775 39.000 -0.076 0.000 1.001 398 F HN -0.066 nan 8.300 nan 0.000 0.479 399 L N -0.131 120.948 121.223 -0.240 0.000 2.005 399 L HA -0.203 4.138 4.340 0.001 0.000 0.207 399 L C 2.458 179.175 176.870 -0.255 0.000 1.072 399 L CA 1.540 56.173 54.840 -0.345 0.000 0.744 399 L CB -0.523 41.422 42.059 -0.190 0.000 0.895 399 L HN 0.161 nan 8.230 nan 0.000 0.433 400 I N -0.249 120.239 120.570 -0.136 0.000 2.226 400 I HA -0.321 3.850 4.170 0.001 0.000 0.245 400 I C 2.218 178.268 176.117 -0.110 0.000 1.100 400 I CA 1.498 62.742 61.300 -0.092 0.000 1.374 400 I CB -0.457 37.523 38.000 -0.033 0.000 1.057 400 I HN 0.352 nan 8.210 nan 0.000 0.413 401 N N 1.110 119.738 118.700 -0.120 0.000 2.104 401 N HA -0.195 4.546 4.740 0.001 0.000 0.190 401 N C 1.725 177.144 175.510 -0.152 0.000 1.024 401 N CA 1.608 54.594 53.050 -0.107 0.000 0.853 401 N CB 0.067 38.513 38.487 -0.069 0.000 1.008 401 N HN 0.229 nan 8.380 nan 0.000 0.424 402 K N -0.603 119.637 120.400 -0.267 0.000 2.334 402 K HA 0.120 4.441 4.320 0.001 0.000 0.195 402 K C 1.691 178.155 176.600 -0.227 0.000 1.045 402 K CA 0.017 56.139 56.287 -0.275 0.000 1.004 402 K CB 0.232 32.461 32.500 -0.451 0.000 0.837 402 K HN 0.205 nan 8.250 nan 0.000 0.510 403 L N 0.880 121.965 121.223 -0.231 0.000 2.179 403 L HA 0.056 4.397 4.340 0.001 0.000 0.208 403 L C 1.276 178.073 176.870 -0.120 0.000 1.096 403 L CA 0.385 55.117 54.840 -0.179 0.000 0.779 403 L CB 0.015 41.967 42.059 -0.179 0.000 0.922 403 L HN -0.005 nan 8.230 nan 0.000 0.443 404 A N -0.489 122.269 122.820 -0.105 0.000 2.958 404 A HA 0.159 4.480 4.320 0.001 0.000 0.247 404 A C 1.090 178.637 177.584 -0.062 0.000 1.679 404 A CA 0.322 52.315 52.037 -0.072 0.000 1.345 404 A CB -0.519 18.445 19.000 -0.059 0.000 1.013 404 A HN 0.533 nan 8.150 nan 0.000 0.641 405 M N -1.125 118.437 119.600 -0.064 0.000 2.114 405 M HA 0.069 4.550 4.480 0.001 0.000 0.325 405 M C 1.132 177.410 176.300 -0.038 0.000 0.946 405 M CA 1.009 56.281 55.300 -0.047 0.000 1.137 405 M CB 0.881 33.452 32.600 -0.048 0.000 2.041 405 M HN 0.614 nan 8.290 nan 0.000 0.692 406 T N -2.062 112.465 114.554 -0.045 0.000 1.999 406 T HA 0.473 4.824 4.350 0.001 0.000 0.176 406 T C 0.785 175.463 174.700 -0.038 0.000 0.685 406 T CA -0.590 61.490 62.100 -0.034 0.000 1.245 406 T CB 1.738 70.590 68.868 -0.026 0.000 2.785 406 T HN -0.098 nan 8.240 nan 0.000 0.425 407 K N -0.681 119.697 120.400 -0.038 0.000 2.639 407 K HA 0.417 4.738 4.320 0.001 0.000 0.242 407 K C 1.436 178.003 176.600 -0.055 0.000 1.386 407 K CA 0.549 56.815 56.287 -0.035 0.000 0.780 407 K CB 0.263 32.754 32.500 -0.015 0.000 1.790 407 K HN 0.540 nan 8.250 nan 0.000 0.369 408 T N -0.875 113.648 114.554 -0.052 0.000 3.555 408 T HA 0.061 4.412 4.350 0.001 0.000 0.290 408 T C 0.500 175.137 174.700 -0.105 0.000 0.893 408 T CA -0.133 61.902 62.100 -0.108 0.000 1.029 408 T CB -0.246 68.587 68.868 -0.058 0.000 1.188 408 T HN 0.003 nan 8.240 nan 0.000 0.526 409 N N 1.049 119.779 118.700 0.050 0.000 2.422 409 N HA 0.038 4.779 4.740 0.001 0.000 0.181 409 N C 0.325 175.949 175.510 0.189 0.000 1.080 409 N CA 1.004 54.177 53.050 0.205 0.000 0.893 409 N CB 0.166 38.759 38.487 0.178 0.000 0.973 409 N HN 0.483 nan 8.380 nan 0.000 0.456 410 D N -0.459 119.989 120.400 0.081 0.000 2.271 410 D HA -0.066 4.575 4.640 0.001 0.000 0.206 410 D C 1.249 177.609 176.300 0.100 0.000 0.967 410 D CA 0.461 54.514 54.000 0.088 0.000 0.867 410 D CB -0.019 40.796 40.800 0.025 0.000 0.960 410 D HN 0.242 nan 8.370 nan 0.000 0.509 411 D N -0.709 119.687 120.400 -0.007 0.000 2.219 411 D HA -0.146 4.495 4.640 0.001 0.000 0.205 411 D C 1.011 177.310 176.300 -0.003 0.000 0.970 411 D CA 0.747 54.695 54.000 -0.086 0.000 0.851 411 D CB -0.010 40.639 40.800 -0.252 0.000 0.943 411 D HN 0.039 nan 8.370 nan 0.000 0.488 412 F N -0.972 119.050 119.950 0.120 0.000 2.802 412 F HA 0.176 4.704 4.527 0.001 0.000 0.300 412 F C 1.156 177.071 175.800 0.193 0.000 1.168 412 F CA 0.280 58.366 58.000 0.143 0.000 1.433 412 F CB -0.101 38.999 39.000 0.166 0.000 1.115 412 F HN 0.036 nan 8.300 nan 0.000 0.582 413 F N -0.889 119.168 119.950 0.178 0.000 2.619 413 F HA 0.127 4.654 4.527 0.001 0.000 0.281 413 F C 2.261 178.104 175.800 0.072 0.000 1.065 413 F CA 0.233 58.300 58.000 0.111 0.000 1.304 413 F CB -0.136 38.916 39.000 0.086 0.000 1.059 413 F HN -0.163 nan 8.300 nan 0.000 0.648 414 E N -0.071 120.256 120.200 0.212 0.000 2.106 414 E HA -0.236 4.115 4.350 0.001 0.000 0.192 414 E C 1.989 178.628 176.600 0.065 0.000 0.984 414 E CA 1.282 57.748 56.400 0.110 0.000 0.806 414 E CB 0.037 29.776 29.700 0.064 0.000 0.750 414 E HN 0.258 nan 8.360 nan 0.000 0.458 415 M N -0.163 119.477 119.600 0.067 0.000 2.193 415 M HA -0.013 4.468 4.480 0.001 0.000 0.265 415 M C 1.904 178.234 176.300 0.051 0.000 1.071 415 M CA 1.106 56.443 55.300 0.061 0.000 1.140 415 M CB 0.099 32.744 32.600 0.076 0.000 1.369 415 M HN 0.081 nan 8.290 nan 0.000 0.423 416 M N 0.155 119.769 119.600 0.023 0.000 2.557 416 M HA -0.023 4.458 4.480 0.001 0.000 0.259 416 M C 0.366 176.622 176.300 -0.072 0.000 1.086 416 M CA 0.672 55.944 55.300 -0.046 0.000 1.096 416 M CB -0.934 31.580 32.600 -0.144 0.000 1.424 416 M HN 0.219 nan 8.290 nan 0.000 0.488 417 K N 0.000 120.374 120.400 -0.043 0.000 2.780 417 K HA 0.000 4.321 4.320 0.001 0.000 0.191 417 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 417 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543