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 1xpo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRMXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTMLLQN IAQSIAYNHP DATA SEQUENCE DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS TFDEPASRHV QVAEMVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXVLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKMDEV IYEEFKGTGN MELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKM WILRKIIHPM GEIDAMEFLI DATA SEQUENCE NKLAMTKTND DFFEMMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.203 176.300 -0.162 0.000 1.140 1 M CA 0.000 55.211 55.300 -0.148 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.133 0.000 1.302 2 N N -0.592 118.076 118.700 -0.054 0.000 2.357 2 N HA 0.588 5.333 4.740 0.009 0.000 0.284 2 N C -0.443 175.081 175.510 0.023 0.000 1.236 2 N CA -0.527 52.564 53.050 0.068 0.000 0.774 2 N CB 2.269 40.829 38.487 0.122 0.000 1.534 2 N HN 0.130 nan 8.380 nan 0.000 0.478 3 L N 0.518 121.774 121.223 0.056 0.000 2.470 3 L HA 0.280 4.625 4.340 0.009 0.000 0.219 3 L C 1.355 178.229 176.870 0.008 0.000 1.071 3 L CA 1.479 56.325 54.840 0.009 0.000 0.850 3 L CB -0.416 41.651 42.059 0.014 0.000 1.040 3 L HN 0.692 nan 8.230 nan 0.000 0.475 4 T N -0.532 114.040 114.554 0.030 0.000 2.929 4 T HA -0.135 4.220 4.350 0.009 0.000 0.271 4 T C 1.502 176.208 174.700 0.009 0.000 1.085 4 T CA 1.603 63.715 62.100 0.021 0.000 1.125 4 T CB -0.121 68.769 68.868 0.036 0.000 0.874 4 T HN 0.460 nan 8.240 nan 0.000 0.494 5 E N 0.853 121.056 120.200 0.005 0.000 2.014 5 E HA 0.095 4.451 4.350 0.009 0.000 0.190 5 E C 2.203 178.788 176.600 -0.025 0.000 0.980 5 E CA 0.527 56.922 56.400 -0.010 0.000 0.807 5 E CB -0.254 29.437 29.700 -0.016 0.000 0.770 5 E HN 0.312 nan 8.360 nan 0.000 0.451 6 L N 1.319 122.518 121.223 -0.039 0.000 2.081 6 L HA -0.242 4.104 4.340 0.009 0.000 0.212 6 L C 2.348 179.194 176.870 -0.039 0.000 1.080 6 L CA 1.340 56.151 54.840 -0.050 0.000 0.754 6 L CB -0.329 41.688 42.059 -0.070 0.000 0.893 6 L HN 0.076 nan 8.230 nan 0.000 0.433 7 K N -0.259 120.121 120.400 -0.034 0.000 2.148 7 K HA -0.110 4.216 4.320 0.009 0.000 0.204 7 K C 1.498 178.079 176.600 -0.032 0.000 1.050 7 K CA 1.472 57.740 56.287 -0.032 0.000 0.942 7 K CB -0.126 32.355 32.500 -0.031 0.000 0.724 7 K HN 0.365 nan 8.250 nan 0.000 0.446 8 N N -0.145 118.538 118.700 -0.027 0.000 2.388 8 N HA -0.045 4.701 4.740 0.009 0.000 0.176 8 N C -0.136 175.360 175.510 -0.023 0.000 1.062 8 N CA 0.335 53.370 53.050 -0.025 0.000 0.895 8 N CB 0.320 38.795 38.487 -0.019 0.000 1.018 8 N HN 0.141 nan 8.380 nan 0.000 0.456 9 T N 0.127 114.667 114.554 -0.024 0.000 2.906 9 T HA 0.159 4.514 4.350 0.009 0.000 0.320 9 T C -2.425 172.261 174.700 -0.023 0.000 1.088 9 T CA -1.306 60.780 62.100 -0.023 0.000 1.120 9 T CB 0.185 69.036 68.868 -0.028 0.000 1.000 9 T HN -0.102 nan 8.240 nan 0.000 0.550 10 P HA 0.021 nan 4.420 nan 0.000 0.264 10 P C 1.354 178.642 177.300 -0.020 0.000 1.179 10 P CA -0.201 62.887 63.100 -0.019 0.000 0.763 10 P CB 0.235 31.925 31.700 -0.017 0.000 0.806 11 V N 0.386 120.288 119.914 -0.020 0.000 2.913 11 V HA -0.131 3.994 4.120 0.009 0.000 0.260 11 V C 1.260 177.343 176.094 -0.017 0.000 1.098 11 V CA 1.887 64.175 62.300 -0.019 0.000 1.121 11 V CB -0.926 30.885 31.823 -0.020 0.000 0.714 11 V HN 0.411 nan 8.190 nan 0.000 0.487 12 S N -0.520 115.170 115.700 -0.016 0.000 2.524 12 S HA 0.166 4.642 4.470 0.009 0.000 0.215 12 S C 1.459 176.050 174.600 -0.015 0.000 0.986 12 S CA 0.234 58.425 58.200 -0.014 0.000 0.911 12 S CB 0.085 63.278 63.200 -0.012 0.000 0.805 12 S HN 0.742 nan 8.310 nan 0.000 0.501 13 E N 0.619 120.809 120.200 -0.017 0.000 2.494 13 E HA 0.108 4.464 4.350 0.009 0.000 0.193 13 E C 0.668 177.255 176.600 -0.022 0.000 1.074 13 E CA 0.179 56.568 56.400 -0.019 0.000 0.867 13 E CB 0.072 29.760 29.700 -0.020 0.000 0.924 13 E HN 0.270 nan 8.360 nan 0.000 0.502 14 L N -0.514 120.697 121.223 -0.021 0.000 2.470 14 L HA 0.112 4.458 4.340 0.009 0.000 0.219 14 L C 1.607 178.467 176.870 -0.016 0.000 1.071 14 L CA 0.669 55.496 54.840 -0.022 0.000 0.850 14 L CB 0.295 42.342 42.059 -0.021 0.000 1.040 14 L HN 0.166 nan 8.230 nan 0.000 0.475 15 I N -1.729 118.833 120.570 -0.013 0.000 3.728 15 I HA 0.003 4.179 4.170 0.009 0.000 0.307 15 I C 1.448 177.560 176.117 -0.010 0.000 1.276 15 I CA 0.520 61.814 61.300 -0.010 0.000 1.285 15 I CB -0.240 37.755 38.000 -0.008 0.000 1.038 15 I HN 0.114 nan 8.210 nan 0.000 0.445 16 T N 0.261 114.808 114.554 -0.012 0.000 3.056 16 T HA 0.225 4.580 4.350 0.009 0.000 0.241 16 T C 0.652 175.345 174.700 -0.012 0.000 1.006 16 T CA 0.317 62.411 62.100 -0.011 0.000 1.115 16 T CB 0.358 69.220 68.868 -0.011 0.000 0.939 16 T HN -0.006 nan 8.240 nan 0.000 0.462 17 L N 1.728 122.942 121.223 -0.016 0.000 2.679 17 L HA 0.682 5.028 4.340 0.009 0.000 0.238 17 L C 0.625 177.481 176.870 -0.023 0.000 1.330 17 L CA 0.063 54.892 54.840 -0.018 0.000 0.935 17 L CB 0.281 42.328 42.059 -0.021 0.000 1.243 17 L HN 0.314 nan 8.230 nan 0.000 0.484 18 G N -0.173 108.617 108.800 -0.018 0.000 4.044 18 G HA2 -0.126 3.839 3.960 0.009 0.000 0.189 18 G HA3 -0.126 3.839 3.960 0.009 0.000 0.189 18 G C 0.843 175.737 174.900 -0.011 0.000 0.838 18 G CA 0.286 45.375 45.100 -0.019 0.000 0.876 18 G HN 0.299 nan 8.290 nan 0.000 0.419 19 E N 1.086 121.280 120.200 -0.009 0.000 2.152 19 E HA -0.073 4.282 4.350 0.009 0.000 0.192 19 E C 1.296 177.894 176.600 -0.004 0.000 0.983 19 E CA 0.760 57.157 56.400 -0.006 0.000 0.818 19 E CB -0.123 29.573 29.700 -0.006 0.000 0.758 19 E HN 0.354 nan 8.360 nan 0.000 0.467 20 N N 0.428 119.125 118.700 -0.004 0.000 2.626 20 N HA -0.093 4.652 4.740 0.009 0.000 0.193 20 N C 1.252 176.762 175.510 0.001 0.000 1.213 20 N CA 0.624 53.673 53.050 -0.002 0.000 0.914 20 N CB -0.029 38.457 38.487 -0.002 0.000 0.994 20 N HN 0.391 nan 8.380 nan 0.000 0.447 21 M N -0.858 118.743 119.600 0.002 0.000 2.541 21 M HA 0.115 4.601 4.480 0.009 0.000 0.252 21 M C 0.474 176.775 176.300 0.001 0.000 1.125 21 M CA 0.220 55.524 55.300 0.006 0.000 1.091 21 M CB 0.389 32.996 32.600 0.011 0.000 1.420 21 M HN 0.122 nan 8.290 nan 0.000 0.486 22 G N 2.298 111.097 108.800 -0.001 0.000 3.030 22 G HA2 -0.101 3.864 3.960 0.009 0.000 0.233 22 G HA3 -0.101 3.864 3.960 0.009 0.000 0.233 22 G C -0.871 174.028 174.900 -0.002 0.000 1.091 22 G CA -0.662 44.437 45.100 -0.002 0.000 1.113 22 G HN 0.299 nan 8.290 nan 0.000 0.556 23 L N -0.014 121.208 121.223 -0.002 0.000 2.333 23 L HA 0.648 4.994 4.340 0.009 0.000 0.269 23 L C 1.426 178.296 176.870 0.001 0.000 1.010 23 L CA -1.230 53.610 54.840 -0.000 0.000 0.818 23 L CB 1.410 43.469 42.059 0.000 0.000 1.306 23 L HN 0.253 nan 8.230 nan 0.000 0.430 24 E N 1.464 121.665 120.200 0.002 0.000 1.993 24 E HA -0.084 4.272 4.350 0.009 0.000 0.198 24 E C -0.118 176.483 176.600 0.002 0.000 0.999 24 E CA 1.350 57.751 56.400 0.002 0.000 0.850 24 E CB 0.090 29.792 29.700 0.004 0.000 0.796 24 E HN 0.670 nan 8.360 nan 0.000 0.482 25 N N 0.096 118.798 118.700 0.003 0.000 2.571 25 N HA 0.140 4.885 4.740 0.009 0.000 0.286 25 N C -1.125 174.387 175.510 0.003 0.000 1.138 25 N CA -0.111 52.940 53.050 0.002 0.000 0.859 25 N CB 0.904 39.392 38.487 0.001 0.000 1.414 25 N HN 0.016 nan 8.380 nan 0.000 0.529 26 L N 1.407 122.631 121.223 0.002 0.000 2.990 26 L HA 0.396 4.742 4.340 0.009 0.000 0.231 26 L C 1.685 178.554 176.870 -0.000 0.000 1.341 26 L CA -0.324 54.518 54.840 0.003 0.000 1.208 26 L CB 0.037 42.097 42.059 0.002 0.000 1.571 26 L HN 0.625 nan 8.230 nan 0.000 0.453 27 A N 1.793 124.613 122.820 -0.001 0.000 1.832 27 A HA -0.048 4.277 4.320 0.009 0.000 0.214 27 A C 1.527 179.109 177.584 -0.004 0.000 1.204 27 A CA 0.856 52.892 52.037 -0.003 0.000 0.606 27 A CB -0.070 18.928 19.000 -0.002 0.000 0.849 27 A HN 0.658 nan 8.150 nan 0.000 0.445 28 R N -0.673 119.825 120.500 -0.004 0.000 2.860 28 R HA 0.566 4.912 4.340 0.009 0.000 0.282 28 R C -1.122 175.174 176.300 -0.005 0.000 1.408 28 R CA -0.173 55.924 56.100 -0.006 0.000 1.636 28 R CB 0.285 30.581 30.300 -0.007 0.000 1.187 28 R HN 0.221 nan 8.270 nan 0.000 0.611 29 M N 2.165 121.763 119.600 -0.004 0.000 2.243 29 M HA 0.387 4.872 4.480 0.009 0.000 0.324 29 M C -0.251 176.045 176.300 -0.007 0.000 1.031 29 M CA -0.951 54.348 55.300 -0.002 0.000 0.949 29 M CB 2.121 34.725 32.600 0.007 0.000 1.615 29 M HN 0.297 nan 8.290 nan 0.000 0.430 30 R N 1.268 121.762 120.500 -0.011 0.000 2.784 30 R HA 0.054 4.399 4.340 0.009 0.000 0.266 30 R C 1.331 177.623 176.300 -0.014 0.000 1.044 30 R CA 0.324 56.414 56.100 -0.017 0.000 1.151 30 R CB 0.472 30.757 30.300 -0.026 0.000 1.037 30 R HN 0.563 nan 8.270 nan 0.000 0.478 31 K N 1.240 121.628 120.400 -0.019 0.000 2.034 31 K HA -0.334 3.991 4.320 0.009 0.000 0.214 31 K C 1.402 177.994 176.600 -0.013 0.000 1.051 31 K CA 2.260 58.535 56.287 -0.019 0.000 0.931 31 K CB 0.106 32.590 32.500 -0.026 0.000 0.715 31 K HN 0.460 nan 8.250 nan 0.000 0.446 32 Q N 0.331 120.120 119.800 -0.017 0.000 2.297 32 Q HA -0.096 4.249 4.340 0.009 0.000 0.204 32 Q C 1.483 177.493 176.000 0.015 0.000 0.962 32 Q CA 1.380 57.177 55.803 -0.010 0.000 0.879 32 Q CB 0.105 28.827 28.738 -0.028 0.000 0.947 32 Q HN 0.361 nan 8.270 nan 0.000 0.462 33 D N 0.277 120.683 120.400 0.011 0.000 2.117 33 D HA -0.105 4.540 4.640 0.009 0.000 0.198 33 D C 1.632 177.990 176.300 0.096 0.000 0.982 33 D CA 1.002 55.026 54.000 0.041 0.000 0.828 33 D CB -0.053 40.755 40.800 0.013 0.000 0.967 33 D HN 0.297 nan 8.370 nan 0.000 0.464 34 I N 0.367 120.967 120.570 0.051 0.000 2.286 34 I HA -0.140 4.035 4.170 0.009 0.000 0.245 34 I C 2.230 178.365 176.117 0.030 0.000 1.104 34 I CA 0.598 61.921 61.300 0.038 0.000 1.397 34 I CB -0.262 37.744 38.000 0.010 0.000 1.072 34 I HN -0.084 nan 8.210 nan 0.000 0.417 35 I N 0.481 121.065 120.570 0.022 0.000 2.264 35 I HA -0.317 3.859 4.170 0.009 0.000 0.248 35 I C 2.523 178.635 176.117 -0.009 0.000 1.111 35 I CA 1.602 62.896 61.300 -0.010 0.000 1.382 35 I CB -0.417 37.572 38.000 -0.019 0.000 1.060 35 I HN 0.182 nan 8.210 nan 0.000 0.418 36 F N 1.800 121.691 119.950 -0.099 0.000 2.146 36 F HA -0.129 4.404 4.527 0.010 0.000 0.298 36 F C 2.429 178.212 175.800 -0.029 0.000 1.096 36 F CA 1.332 59.272 58.000 -0.100 0.000 1.275 36 F CB -0.271 38.700 39.000 -0.048 0.000 1.008 36 F HN -0.017 nan 8.300 nan 0.000 0.480 37 A N -0.151 122.660 122.820 -0.015 0.000 2.119 37 A HA 0.011 4.336 4.320 0.009 0.000 0.217 37 A C 2.149 179.680 177.584 -0.087 0.000 1.153 37 A CA 1.346 53.337 52.037 -0.077 0.000 0.692 37 A CB -0.965 18.050 19.000 0.026 0.000 0.799 37 A HN 0.513 nan 8.150 nan 0.000 0.458 38 I N -1.114 119.407 120.570 -0.081 0.000 2.628 38 I HA -0.062 4.113 4.170 0.009 0.000 0.255 38 I C 2.110 178.193 176.117 -0.057 0.000 1.119 38 I CA 0.509 61.773 61.300 -0.060 0.000 1.448 38 I CB -0.110 37.853 38.000 -0.061 0.000 1.133 38 I HN 0.219 nan 8.210 nan 0.000 0.438 39 L N 0.620 121.761 121.223 -0.137 0.000 2.141 39 L HA -0.137 4.208 4.340 0.009 0.000 0.209 39 L C 1.904 178.815 176.870 0.069 0.000 1.094 39 L CA 1.136 55.900 54.840 -0.128 0.000 0.763 39 L CB -0.301 41.471 42.059 -0.478 0.000 0.908 39 L HN 0.131 nan 8.230 nan 0.000 0.437 40 K N -0.286 120.086 120.400 -0.048 0.000 2.745 40 K HA -0.044 4.281 4.320 0.009 0.000 0.223 40 K C 0.857 177.438 176.600 -0.032 0.000 1.057 40 K CA 0.150 56.435 56.287 -0.002 0.000 1.217 40 K CB 0.269 32.585 32.500 -0.307 0.000 0.993 40 K HN 0.140 nan 8.250 nan 0.000 0.478 41 Q N -2.448 117.363 119.800 0.017 0.000 2.010 41 Q HA 0.005 4.351 4.340 0.009 0.000 0.215 41 Q C 0.984 177.011 176.000 0.046 0.000 0.697 41 Q CA 0.134 55.944 55.803 0.013 0.000 0.855 41 Q CB 0.145 28.883 28.738 0.000 0.000 1.235 41 Q HN 0.435 nan 8.270 nan 0.000 0.442 42 H N -0.559 118.500 119.070 -0.019 0.000 2.415 42 H HA 0.315 4.876 4.556 0.009 0.000 0.297 42 H C 1.438 176.765 175.328 -0.003 0.000 1.048 42 H CA 1.767 57.805 56.048 -0.017 0.000 1.365 42 H CB 0.402 30.148 29.762 -0.028 0.000 1.421 42 H HN 0.267 nan 8.280 nan 0.000 0.533 43 A N 1.213 124.063 122.820 0.050 0.000 2.072 43 A HA -0.021 4.305 4.320 0.009 0.000 0.216 43 A C 2.144 179.707 177.584 -0.034 0.000 1.156 43 A CA 0.797 52.843 52.037 0.015 0.000 0.701 43 A CB -0.356 18.741 19.000 0.162 0.000 0.816 43 A HN 0.634 nan 8.150 nan 0.000 0.458 44 K N -0.831 119.551 120.400 -0.031 0.000 2.211 44 K HA -0.034 4.291 4.320 0.009 0.000 0.204 44 K C 0.561 177.125 176.600 -0.060 0.000 1.047 44 K CA 1.608 57.867 56.287 -0.047 0.000 0.935 44 K CB -0.197 32.278 32.500 -0.041 0.000 0.728 44 K HN 0.187 nan 8.250 nan 0.000 0.452 45 S N 0.624 116.274 115.700 -0.084 0.000 2.532 45 S HA 0.408 4.883 4.470 0.009 0.000 0.256 45 S C -0.430 174.100 174.600 -0.116 0.000 1.298 45 S CA -0.071 58.077 58.200 -0.087 0.000 1.166 45 S CB 0.568 63.721 63.200 -0.078 0.000 1.022 45 S HN 0.619 nan 8.310 nan 0.000 0.480 46 G N 3.160 111.905 108.800 -0.090 0.000 2.222 46 G HA2 -0.117 3.848 3.960 0.009 0.000 0.234 46 G HA3 -0.117 3.848 3.960 0.009 0.000 0.234 46 G C -0.289 174.536 174.900 -0.125 0.000 0.698 46 G CA 0.603 45.651 45.100 -0.087 0.000 1.094 46 G HN 0.713 nan 8.290 nan 0.000 0.316 47 E N 0.725 120.853 120.200 -0.121 0.000 2.458 47 E HA 0.573 4.928 4.350 0.009 0.000 0.278 47 E C -1.077 175.481 176.600 -0.069 0.000 1.004 47 E CA -0.671 55.647 56.400 -0.138 0.000 0.823 47 E CB 1.683 31.206 29.700 -0.294 0.000 1.396 47 E HN 0.414 nan 8.360 nan 0.000 0.463 48 D N 1.488 121.842 120.400 -0.077 0.000 2.517 48 D HA 0.263 4.908 4.640 0.009 0.000 0.301 48 D C 0.006 176.202 176.300 -0.172 0.000 1.202 48 D CA -0.123 53.818 54.000 -0.099 0.000 0.910 48 D CB -0.104 40.609 40.800 -0.145 0.000 1.021 48 D HN 0.465 nan 8.370 nan 0.000 0.499 49 I N -1.472 119.088 120.570 -0.016 0.000 2.436 49 I HA 0.259 4.434 4.170 0.009 0.000 0.289 49 I C 0.008 176.204 176.117 0.133 0.000 1.083 49 I CA -0.328 60.992 61.300 0.034 0.000 1.372 49 I CB -0.018 38.071 38.000 0.148 0.000 1.408 49 I HN -0.205 nan 8.210 nan 0.000 0.516 50 F N 4.400 124.385 119.950 0.058 0.000 2.403 50 F HA 0.740 5.272 4.527 0.009 0.000 0.320 50 F C 1.094 176.914 175.800 0.033 0.000 1.176 50 F CA -1.012 57.011 58.000 0.038 0.000 1.206 50 F CB 1.211 40.224 39.000 0.022 0.000 1.235 50 F HN 0.672 nan 8.300 nan 0.000 0.565 51 G N 0.698 109.634 108.800 0.226 0.000 2.759 51 G HA2 0.535 4.500 3.960 0.009 0.000 0.297 51 G HA3 0.535 4.500 3.960 0.009 0.000 0.297 51 G C -2.190 172.735 174.900 0.042 0.000 1.434 51 G CA -0.751 44.419 45.100 0.118 0.000 0.980 51 G HN 0.678 nan 8.290 nan 0.000 0.531 52 D N -0.205 120.210 120.400 0.024 0.000 2.583 52 D HA 0.788 5.433 4.640 0.009 0.000 0.248 52 D C 0.065 176.365 176.300 0.001 0.000 1.209 52 D CA -0.184 53.804 54.000 -0.020 0.000 0.848 52 D CB 1.765 42.535 40.800 -0.050 0.000 1.431 52 D HN 1.541 nan 8.370 nan 0.000 0.436 53 G N -1.004 107.788 108.800 -0.014 0.000 2.313 53 G HA2 0.422 4.387 3.960 0.009 0.000 0.296 53 G HA3 0.422 4.387 3.960 0.009 0.000 0.296 53 G C -1.844 173.074 174.900 0.030 0.000 1.356 53 G CA -0.447 44.671 45.100 0.030 0.000 0.833 53 G HN 0.549 nan 8.290 nan 0.000 0.552 54 V N 0.557 120.534 119.914 0.104 0.000 2.435 54 V HA 0.607 4.732 4.120 0.009 0.000 0.290 54 V C 0.319 176.447 176.094 0.056 0.000 1.030 54 V CA -0.743 61.609 62.300 0.087 0.000 0.881 54 V CB 1.319 33.254 31.823 0.188 0.000 0.983 54 V HN 0.833 nan 8.190 nan 0.000 0.445 55 L N 3.774 124.997 121.223 -0.000 0.000 2.397 55 L HA 0.424 4.769 4.340 0.009 0.000 0.271 55 L C 0.212 177.074 176.870 -0.013 0.000 1.148 55 L CA 0.754 55.591 54.840 -0.006 0.000 0.825 55 L CB 0.706 42.743 42.059 -0.036 0.000 1.117 55 L HN 0.880 nan 8.230 nan 0.000 0.456 56 E N 5.435 125.643 120.200 0.013 0.000 2.460 56 E HA 0.278 4.633 4.350 0.009 0.000 0.249 56 E C -1.142 175.463 176.600 0.008 0.000 0.962 56 E CA -0.484 55.921 56.400 0.008 0.000 0.787 56 E CB 0.629 30.351 29.700 0.036 0.000 1.341 56 E HN 0.641 nan 8.360 nan 0.000 0.407 57 I N 5.300 125.851 120.570 -0.033 0.000 2.598 57 I HA -0.064 4.112 4.170 0.009 0.000 0.284 57 I C 1.209 177.276 176.117 -0.083 0.000 1.140 57 I CA -0.306 60.951 61.300 -0.072 0.000 1.420 57 I CB 0.313 38.267 38.000 -0.076 0.000 1.387 57 I HN 0.510 nan 8.210 nan 0.000 0.553 58 L N 4.887 126.020 121.223 -0.150 0.000 1.922 58 L HA -0.007 4.338 4.340 0.009 0.000 0.224 58 L C 1.584 178.351 176.870 -0.173 0.000 1.109 58 L CA 1.416 56.164 54.840 -0.153 0.000 1.405 58 L CB -0.820 41.091 42.059 -0.247 0.000 1.179 58 L HN 0.778 nan 8.230 nan 0.000 0.700 59 Q N -2.199 117.446 119.800 -0.259 0.000 2.286 59 Q HA -0.007 4.338 4.340 0.009 0.000 0.243 59 Q C 1.314 177.182 176.000 -0.220 0.000 0.752 59 Q CA 0.049 55.744 55.803 -0.180 0.000 0.950 59 Q CB 0.830 29.503 28.738 -0.109 0.000 1.253 59 Q HN 0.426 nan 8.270 nan 0.000 0.492 60 D N -0.500 119.684 120.400 -0.359 0.000 2.120 60 D HA 0.046 4.692 4.640 0.009 0.000 0.202 60 D C 1.230 177.367 176.300 -0.272 0.000 0.972 60 D CA 1.876 55.695 54.000 -0.302 0.000 0.837 60 D CB 0.331 40.932 40.800 -0.331 0.000 0.989 60 D HN 0.422 nan 8.370 nan 0.000 0.469 61 G N -1.276 107.271 108.800 -0.422 0.000 4.044 61 G HA2 0.012 3.978 3.960 0.009 0.000 0.189 61 G HA3 0.012 3.978 3.960 0.009 0.000 0.189 61 G C 0.112 174.892 174.900 -0.200 0.000 0.838 61 G CA -0.155 44.812 45.100 -0.222 0.000 0.876 61 G HN 0.236 nan 8.290 nan 0.000 0.419 62 F N 1.056 120.919 119.950 -0.145 0.000 2.364 62 F HA 0.877 5.411 4.527 0.011 0.000 0.316 62 F C 0.446 176.042 175.800 -0.341 0.000 1.133 62 F CA -1.599 56.221 58.000 -0.300 0.000 1.051 62 F CB 0.946 39.675 39.000 -0.452 0.000 1.342 62 F HN 0.345 nan 8.300 nan 0.000 0.507 63 G N 0.134 108.838 108.800 -0.159 0.000 2.761 63 G HA2 0.514 4.479 3.960 0.009 0.000 0.296 63 G HA3 0.514 4.479 3.960 0.009 0.000 0.296 63 G C -1.956 172.755 174.900 -0.315 0.000 1.416 63 G CA -0.808 44.190 45.100 -0.171 0.000 1.105 63 G HN 0.510 nan 8.290 nan 0.000 0.565 64 F N 0.272 120.194 119.950 -0.047 0.000 2.375 64 F HA 0.592 5.123 4.527 0.007 0.000 0.313 64 F C 0.874 176.662 175.800 -0.019 0.000 1.176 64 F CA -0.555 57.408 58.000 -0.061 0.000 1.142 64 F CB 1.229 40.208 39.000 -0.037 0.000 1.275 64 F HN 0.104 nan 8.300 nan 0.000 0.544 65 L N 3.246 124.612 121.223 0.239 0.000 2.265 65 L HA 0.462 4.807 4.340 0.009 0.000 0.289 65 L C -0.287 176.682 176.870 0.166 0.000 1.033 65 L CA -0.630 54.300 54.840 0.151 0.000 0.814 65 L CB 0.703 42.824 42.059 0.104 0.000 1.203 65 L HN 0.509 nan 8.230 nan 0.000 0.423 66 R N 1.888 122.489 120.500 0.169 0.000 2.668 66 R HA 0.400 4.746 4.340 0.009 0.000 0.279 66 R C -0.357 176.039 176.300 0.160 0.000 0.976 66 R CA -0.726 55.483 56.100 0.183 0.000 0.978 66 R CB 1.882 32.338 30.300 0.259 0.000 1.133 66 R HN 0.437 nan 8.270 nan 0.000 0.484 67 S N 0.694 116.428 115.700 0.058 0.000 2.474 67 S HA 0.230 4.706 4.470 0.009 0.000 0.276 67 S C 1.150 175.593 174.600 -0.261 0.000 1.227 67 S CA -0.233 57.937 58.200 -0.049 0.000 1.050 67 S CB 0.953 64.121 63.200 -0.053 0.000 0.939 67 S HN 0.685 nan 8.310 nan 0.000 0.490 68 A N 3.907 126.530 122.820 -0.328 0.000 2.067 68 A HA -0.023 4.303 4.320 0.009 0.000 0.219 68 A C 1.675 179.015 177.584 -0.406 0.000 1.158 68 A CA 1.677 53.325 52.037 -0.648 0.000 0.661 68 A CB -0.663 18.166 19.000 -0.285 0.000 0.801 68 A HN 0.930 nan 8.150 nan 0.000 0.452 69 D N -0.379 119.886 120.400 -0.225 0.000 2.144 69 D HA -0.063 4.582 4.640 0.009 0.000 0.200 69 D C 1.421 177.633 176.300 -0.146 0.000 0.978 69 D CA 1.514 55.428 54.000 -0.145 0.000 0.833 69 D CB -0.037 40.710 40.800 -0.088 0.000 0.961 69 D HN 0.275 nan 8.370 nan 0.000 0.470 70 S N -0.627 114.975 115.700 -0.163 0.000 2.660 70 S HA 0.142 4.617 4.470 0.009 0.000 0.227 70 S C 0.433 174.953 174.600 -0.133 0.000 0.948 70 S CA 0.208 58.336 58.200 -0.120 0.000 0.948 70 S CB 0.107 63.258 63.200 -0.082 0.000 0.779 70 S HN 0.225 nan 8.310 nan 0.000 0.487 71 S N 0.727 116.297 115.700 -0.217 0.000 3.521 71 S HA -0.240 4.235 4.470 0.009 0.000 0.328 71 S C -0.153 174.414 174.600 -0.055 0.000 1.165 71 S CA 0.766 58.861 58.200 -0.176 0.000 0.941 71 S CB -1.532 61.639 63.200 -0.049 0.000 0.951 71 S HN 0.701 nan 8.310 nan 0.000 0.539 72 Y N -4.285 116.014 120.300 -0.002 0.000 4.569 72 Y HA -0.233 4.323 4.550 0.010 0.000 0.237 72 Y C 0.451 176.343 175.900 -0.013 0.000 1.090 72 Y CA 0.490 58.590 58.100 0.000 0.000 2.052 72 Y CB -2.002 36.465 38.460 0.012 0.000 1.621 72 Y HN 0.516 nan 8.280 nan 0.000 0.682 73 L N 1.031 122.286 121.223 0.053 0.000 2.439 73 L HA 0.619 4.965 4.340 0.009 0.000 0.269 73 L C 0.658 177.531 176.870 0.005 0.000 1.179 73 L CA 0.304 55.153 54.840 0.015 0.000 0.828 73 L CB 0.771 42.816 42.059 -0.023 0.000 1.106 73 L HN 0.222 nan 8.230 nan 0.000 0.467 74 A N 3.305 126.115 122.820 -0.017 0.000 2.292 74 A HA 0.784 5.109 4.320 0.009 0.000 0.319 74 A C 0.058 177.603 177.584 -0.065 0.000 1.206 74 A CA 0.309 52.315 52.037 -0.053 0.000 0.835 74 A CB 0.647 19.598 19.000 -0.082 0.000 1.164 74 A HN 0.946 nan 8.150 nan 0.000 0.505 75 G N 0.774 109.529 108.800 -0.074 0.000 2.947 75 G HA2 0.605 4.571 3.960 0.009 0.000 0.293 75 G HA3 0.605 4.571 3.960 0.009 0.000 0.293 75 G C -2.496 172.337 174.900 -0.112 0.000 1.243 75 G CA -0.583 44.467 45.100 -0.084 0.000 0.802 75 G HN 0.307 nan 8.290 nan 0.000 0.560 76 P HA 0.104 nan 4.420 nan 0.000 0.231 76 P C 0.630 177.815 177.300 -0.191 0.000 1.168 76 P CA 0.943 63.789 63.100 -0.424 0.000 0.779 76 P CB 0.185 31.483 31.700 -0.670 0.000 0.844 77 D N -1.090 119.292 120.400 -0.030 0.000 2.352 77 D HA -0.013 4.632 4.640 0.009 0.000 0.236 77 D C -0.445 175.902 176.300 0.078 0.000 1.148 77 D CA 0.056 54.087 54.000 0.052 0.000 0.844 77 D CB -0.528 40.282 40.800 0.017 0.000 0.933 77 D HN 0.092 nan 8.370 nan 0.000 0.507 78 D N 0.944 121.417 120.400 0.121 0.000 2.210 78 D HA 0.254 4.900 4.640 0.009 0.000 0.249 78 D C 0.495 177.007 176.300 0.353 0.000 1.078 78 D CA -0.472 53.633 54.000 0.174 0.000 0.875 78 D CB 2.099 42.921 40.800 0.036 0.000 1.175 78 D HN 0.165 nan 8.370 nan 0.000 0.440 79 I N 2.821 123.587 120.570 0.326 0.000 2.379 79 I HA 0.020 4.195 4.170 0.009 0.000 0.290 79 I C 0.255 176.623 176.117 0.418 0.000 1.063 79 I CA -0.522 60.998 61.300 0.366 0.000 1.351 79 I CB 0.153 38.291 38.000 0.231 0.000 1.410 79 I HN 0.274 nan 8.210 nan 0.000 0.505 80 Y N 7.257 127.762 120.300 0.341 0.000 2.425 80 Y HA 0.342 4.897 4.550 0.008 0.000 0.331 80 Y C -0.319 175.567 175.900 -0.023 0.000 1.157 80 Y CA -0.065 58.084 58.100 0.082 0.000 1.372 80 Y CB 0.736 39.248 38.460 0.086 0.000 1.253 80 Y HN 0.262 nan 8.280 nan 0.000 0.536 81 V N 6.253 125.751 119.914 -0.692 0.000 2.444 81 V HA 0.213 4.338 4.120 0.009 0.000 0.294 81 V C -0.132 175.613 176.094 -0.580 0.000 1.022 81 V CA -0.997 61.064 62.300 -0.399 0.000 0.850 81 V CB 1.423 33.109 31.823 -0.228 0.000 0.992 81 V HN 0.852 nan 8.190 nan 0.000 0.426 82 S N 5.652 121.269 115.700 -0.138 0.000 2.572 82 S HA 0.228 4.703 4.470 0.009 0.000 0.279 82 S C -1.245 173.360 174.600 0.009 0.000 1.341 82 S CA -0.805 57.421 58.200 0.043 0.000 1.043 82 S CB 1.197 64.499 63.200 0.170 0.000 0.887 82 S HN 0.611 nan 8.310 nan 0.000 0.516 83 P HA -0.143 nan 4.420 nan 0.000 0.217 83 P C 1.603 178.929 177.300 0.044 0.000 1.151 83 P CA 1.619 64.748 63.100 0.048 0.000 0.849 83 P CB -0.140 31.608 31.700 0.078 0.000 0.787 84 S N -1.076 114.659 115.700 0.058 0.000 2.423 84 S HA -0.189 4.286 4.470 0.009 0.000 0.231 84 S C 1.905 176.544 174.600 0.065 0.000 1.014 84 S CA 0.938 59.166 58.200 0.047 0.000 0.965 84 S CB -1.117 62.111 63.200 0.048 0.000 0.785 84 S HN 0.252 nan 8.310 nan 0.000 0.495 85 Q N 0.233 120.096 119.800 0.105 0.000 2.389 85 Q HA 0.296 4.642 4.340 0.009 0.000 0.204 85 Q C 1.631 177.772 176.000 0.236 0.000 0.944 85 Q CA 0.670 56.599 55.803 0.210 0.000 0.908 85 Q CB -0.211 28.634 28.738 0.178 0.000 1.002 85 Q HN 0.645 nan 8.270 nan 0.000 0.493 86 I N -0.157 120.478 120.570 0.108 0.000 3.578 86 I HA -0.088 4.087 4.170 0.009 0.000 0.295 86 I C 1.887 178.044 176.117 0.067 0.000 1.280 86 I CA 0.382 61.731 61.300 0.082 0.000 1.347 86 I CB 0.057 38.067 38.000 0.016 0.000 1.051 86 I HN 0.111 nan 8.210 nan 0.000 0.460 87 R N 0.629 121.156 120.500 0.044 0.000 2.048 87 R HA 0.062 4.408 4.340 0.009 0.000 0.221 87 R C 2.331 178.598 176.300 -0.055 0.000 1.174 87 R CA 0.476 56.574 56.100 -0.004 0.000 0.971 87 R CB -0.354 29.936 30.300 -0.016 0.000 0.863 87 R HN 0.127 nan 8.270 nan 0.000 0.439 88 R N 0.629 121.038 120.500 -0.151 0.000 2.096 88 R HA -0.089 4.256 4.340 0.009 0.000 0.240 88 R C -0.180 175.862 176.300 -0.430 0.000 1.139 88 R CA 1.353 57.231 56.100 -0.371 0.000 0.952 88 R CB -0.137 29.786 30.300 -0.628 0.000 0.854 88 R HN -0.045 nan 8.270 nan 0.000 0.436 89 F N 1.219 121.169 119.950 0.000 0.000 2.404 89 F HA 0.272 4.804 4.527 0.008 0.000 0.345 89 F C 0.189 175.988 175.800 -0.001 0.000 1.110 89 F CA -1.127 56.873 58.000 0.001 0.000 1.130 89 F CB 0.680 39.678 39.000 -0.003 0.000 1.129 89 F HN -0.124 nan 8.300 nan 0.000 0.500 90 N N 4.814 123.610 118.700 0.159 0.000 2.498 90 N HA 0.111 4.856 4.740 0.009 0.000 0.277 90 N C -0.653 174.913 175.510 0.093 0.000 1.208 90 N CA 0.189 53.297 53.050 0.096 0.000 1.029 90 N CB 0.178 38.708 38.487 0.072 0.000 1.403 90 N HN 0.497 nan 8.380 nan 0.000 0.500 91 L N 2.362 123.634 121.223 0.082 0.000 2.292 91 L HA 0.418 4.764 4.340 0.009 0.000 0.284 91 L C 0.601 177.484 176.870 0.022 0.000 1.065 91 L CA -0.378 54.490 54.840 0.047 0.000 0.806 91 L CB 0.944 43.026 42.059 0.039 0.000 1.175 91 L HN 0.181 nan 8.230 nan 0.000 0.431 92 R N 1.074 121.581 120.500 0.012 0.000 2.621 92 R HA 0.316 4.661 4.340 0.009 0.000 0.284 92 R C -0.760 175.535 176.300 -0.008 0.000 0.998 92 R CA -0.771 55.335 56.100 0.010 0.000 0.895 92 R CB 2.169 32.490 30.300 0.036 0.000 1.195 92 R HN 0.470 nan 8.270 nan 0.000 0.450 93 T N 1.646 116.192 114.554 -0.015 0.000 2.800 93 T HA 0.163 4.518 4.350 0.009 0.000 0.283 93 T C 1.182 175.856 174.700 -0.043 0.000 0.999 93 T CA 1.884 63.965 62.100 -0.032 0.000 1.176 93 T CB 0.323 69.173 68.868 -0.031 0.000 0.973 93 T HN 0.934 nan 8.240 nan 0.000 0.519 94 G N 3.347 112.110 108.800 -0.062 0.000 2.205 94 G HA2 -0.145 3.821 3.960 0.009 0.000 0.180 94 G HA3 -0.145 3.821 3.960 0.009 0.000 0.180 94 G C -0.294 174.570 174.900 -0.060 0.000 1.004 94 G CA -0.623 44.434 45.100 -0.073 0.000 0.670 94 G HN 0.649 nan 8.290 nan 0.000 0.496 95 D N 1.598 121.963 120.400 -0.060 0.000 2.304 95 D HA 0.460 5.105 4.640 0.009 0.000 0.250 95 D C 0.244 176.486 176.300 -0.097 0.000 1.107 95 D CA 0.528 54.479 54.000 -0.082 0.000 0.885 95 D CB 1.245 41.999 40.800 -0.077 0.000 1.192 95 D HN 0.048 nan 8.370 nan 0.000 0.436 96 T N 3.393 117.857 114.554 -0.150 0.000 2.875 96 T HA 0.231 4.587 4.350 0.009 0.000 0.307 96 T C 0.549 175.098 174.700 -0.251 0.000 1.013 96 T CA -0.606 61.371 62.100 -0.204 0.000 0.970 96 T CB 0.088 68.757 68.868 -0.333 0.000 0.986 96 T HN 0.126 nan 8.240 nan 0.000 0.536 97 I N 3.309 123.773 120.570 -0.176 0.000 2.312 97 I HA 0.252 4.428 4.170 0.009 0.000 0.291 97 I C 0.495 176.510 176.117 -0.170 0.000 1.031 97 I CA -0.265 60.925 61.300 -0.183 0.000 1.293 97 I CB 0.441 38.353 38.000 -0.147 0.000 1.403 97 I HN 0.441 nan 8.210 nan 0.000 0.484 98 S N 4.711 120.288 115.700 -0.206 0.000 2.498 98 S HA 0.880 5.356 4.470 0.009 0.000 0.317 98 S C 0.302 174.803 174.600 -0.165 0.000 1.090 98 S CA -0.638 57.453 58.200 -0.182 0.000 1.089 98 S CB 2.048 65.108 63.200 -0.232 0.000 0.997 98 S HN 0.970 nan 8.310 nan 0.000 0.470 99 G N 1.972 110.708 108.800 -0.106 0.000 2.506 99 G HA2 0.406 4.372 3.960 0.009 0.000 0.292 99 G HA3 0.406 4.372 3.960 0.009 0.000 0.292 99 G C -1.913 173.017 174.900 0.050 0.000 1.425 99 G CA -1.004 44.058 45.100 -0.064 0.000 0.788 99 G HN 0.493 nan 8.290 nan 0.000 0.490 100 K N 0.598 121.062 120.400 0.106 0.000 2.379 100 K HA 0.356 4.682 4.320 0.009 0.000 0.284 100 K C 0.646 177.342 176.600 0.160 0.000 1.044 100 K CA 0.030 56.434 56.287 0.195 0.000 0.974 100 K CB 0.875 33.493 32.500 0.197 0.000 0.962 100 K HN 0.514 nan 8.250 nan 0.000 0.474 101 I N -0.103 120.586 120.570 0.198 0.000 3.210 101 I HA 0.548 4.724 4.170 0.009 0.000 0.316 101 I C -0.232 176.018 176.117 0.223 0.000 1.067 101 I CA -1.182 60.255 61.300 0.230 0.000 1.047 101 I CB 1.360 39.544 38.000 0.306 0.000 1.352 101 I HN 0.579 nan 8.210 nan 0.000 0.565 102 R N 0.758 121.385 120.500 0.212 0.000 2.668 102 R HA 0.664 5.009 4.340 0.009 0.000 0.272 102 R C -3.204 172.912 176.300 -0.307 0.000 1.019 102 R CA -1.810 54.314 56.100 0.041 0.000 0.894 102 R CB 1.206 31.509 30.300 0.006 0.000 1.228 102 R HN 0.286 nan 8.270 nan 0.000 0.460 103 P HA 0.114 nan 4.420 nan 0.000 0.270 103 P C -2.361 174.560 177.300 -0.632 0.000 1.223 103 P CA -0.945 61.479 63.100 -1.127 0.000 0.785 103 P CB 0.038 31.415 31.700 -0.538 0.000 0.923 104 P HA 0.097 nan 4.420 nan 0.000 0.272 104 P C 0.160 177.358 177.300 -0.169 0.000 1.223 104 P CA 0.099 63.055 63.100 -0.239 0.000 0.784 104 P CB 1.199 32.831 31.700 -0.113 0.000 0.923 105 K N 1.392 121.721 120.400 -0.118 0.000 2.027 105 K HA 0.018 4.343 4.320 0.009 0.000 0.215 105 K C 0.484 177.044 176.600 -0.068 0.000 1.027 105 K CA 0.922 57.157 56.287 -0.087 0.000 0.967 105 K CB -0.011 32.447 32.500 -0.070 0.000 0.867 105 K HN 0.486 nan 8.250 nan 0.000 0.449 106 E N -1.306 118.860 120.200 -0.056 0.000 2.768 106 E HA 0.220 4.575 4.350 0.009 0.000 0.290 106 E C -0.832 175.745 176.600 -0.038 0.000 1.100 106 E CA -0.015 56.360 56.400 -0.041 0.000 0.768 106 E CB 0.968 30.648 29.700 -0.033 0.000 1.501 106 E HN 0.637 nan 8.360 nan 0.000 0.384 107 G N 2.767 111.543 108.800 -0.039 0.000 2.260 107 G HA2 -0.224 3.742 3.960 0.009 0.000 0.179 107 G HA3 -0.224 3.742 3.960 0.009 0.000 0.179 107 G C 0.796 175.666 174.900 -0.049 0.000 1.002 107 G CA 0.155 45.233 45.100 -0.037 0.000 0.677 107 G HN 0.479 nan 8.290 nan 0.000 0.486 108 E N 0.311 120.470 120.200 -0.069 0.000 2.072 108 E HA 0.023 4.379 4.350 0.009 0.000 0.191 108 E C 1.820 178.397 176.600 -0.038 0.000 0.985 108 E CA 0.993 57.335 56.400 -0.096 0.000 0.801 108 E CB -0.137 29.483 29.700 -0.132 0.000 0.750 108 E HN 0.493 nan 8.360 nan 0.000 0.452 109 R N -2.195 118.265 120.500 -0.068 0.000 3.977 109 R HA -0.218 4.128 4.340 0.009 0.000 0.428 109 R C -0.879 175.169 176.300 -0.420 0.000 1.079 109 R CA 1.239 57.207 56.100 -0.221 0.000 1.269 109 R CB -1.597 28.500 30.300 -0.339 0.000 1.856 109 R HN 0.201 nan 8.270 nan 0.000 0.551 110 Y N -0.770 119.592 120.300 0.104 0.000 2.331 110 Y HA 0.354 4.910 4.550 0.009 0.000 0.326 110 Y C 0.189 176.278 175.900 0.315 0.000 1.020 110 Y CA -1.181 57.073 58.100 0.257 0.000 1.136 110 Y CB 0.981 39.685 38.460 0.406 0.000 1.157 110 Y HN -0.082 nan 8.280 nan 0.000 0.444 111 F N 2.932 123.119 119.950 0.396 0.000 2.549 111 F HA 0.107 4.639 4.527 0.008 0.000 0.400 111 F C 1.032 177.011 175.800 0.299 0.000 1.011 111 F CA 0.275 58.455 58.000 0.299 0.000 1.148 111 F CB 0.193 39.363 39.000 0.284 0.000 0.993 111 F HN 0.596 nan 8.300 nan 0.000 0.540 112 A N 5.195 128.174 122.820 0.264 0.000 2.271 112 A HA 0.574 4.900 4.320 0.009 0.000 0.288 112 A C -0.959 176.767 177.584 0.236 0.000 1.094 112 A CA -0.721 51.481 52.037 0.276 0.000 0.828 112 A CB 0.835 19.930 19.000 0.159 0.000 1.091 112 A HN 0.698 nan 8.150 nan 0.000 0.493 113 L N 1.101 122.447 121.223 0.204 0.000 2.307 113 L HA 0.505 4.850 4.340 0.009 0.000 0.282 113 L C 0.199 177.137 176.870 0.113 0.000 1.051 113 L CA 0.026 54.950 54.840 0.139 0.000 0.804 113 L CB 0.884 42.995 42.059 0.085 0.000 1.197 113 L HN 0.817 nan 8.230 nan 0.000 0.431 114 L N 2.190 123.472 121.223 0.099 0.000 3.277 114 L HA 0.372 4.717 4.340 0.009 0.000 0.178 114 L C 0.292 177.209 176.870 0.078 0.000 1.384 114 L CA -0.589 54.304 54.840 0.089 0.000 1.254 114 L CB 0.195 42.304 42.059 0.084 0.000 1.593 114 L HN 0.480 nan 8.230 nan 0.000 0.748 115 K N 0.525 120.968 120.400 0.071 0.000 2.270 115 K HA 0.289 4.614 4.320 0.009 0.000 0.276 115 K C -1.062 175.536 176.600 -0.003 0.000 1.023 115 K CA -0.199 56.121 56.287 0.055 0.000 0.955 115 K CB 1.394 33.933 32.500 0.065 0.000 0.975 115 K HN -0.028 nan 8.250 nan 0.000 0.471 116 V N 3.648 123.532 119.914 -0.050 0.000 2.304 116 V HA 0.074 4.199 4.120 0.009 0.000 0.278 116 V C 0.884 176.895 176.094 -0.138 0.000 1.018 116 V CA -0.699 61.492 62.300 -0.181 0.000 0.814 116 V CB 0.707 32.236 31.823 -0.490 0.000 1.021 116 V HN 0.863 nan 8.190 nan 0.000 0.440 117 N N 3.852 122.476 118.700 -0.127 0.000 2.085 117 N HA 0.025 4.770 4.740 0.009 0.000 0.191 117 N C 0.281 175.722 175.510 -0.114 0.000 1.058 117 N CA 0.681 53.666 53.050 -0.109 0.000 0.849 117 N CB 0.478 38.876 38.487 -0.148 0.000 1.038 117 N HN 0.700 nan 8.380 nan 0.000 0.434 118 E N 1.009 121.118 120.200 -0.151 0.000 2.165 118 E HA 0.284 4.640 4.350 0.009 0.000 0.266 118 E C -1.297 175.186 176.600 -0.195 0.000 0.889 118 E CA -0.478 55.838 56.400 -0.140 0.000 0.756 118 E CB 2.807 32.431 29.700 -0.126 0.000 1.131 118 E HN 0.049 nan 8.360 nan 0.000 0.411 119 V N 4.727 124.546 119.914 -0.158 0.000 2.334 119 V HA 0.097 4.222 4.120 0.009 0.000 0.267 119 V C 0.205 176.204 176.094 -0.158 0.000 1.040 119 V CA -0.749 61.446 62.300 -0.175 0.000 0.866 119 V CB 0.128 31.869 31.823 -0.136 0.000 1.019 119 V HN 0.775 nan 8.190 nan 0.000 0.468 120 N N 5.155 123.699 118.700 -0.259 0.000 2.708 120 N HA -0.230 4.515 4.740 0.009 0.000 0.255 120 N C -0.034 175.425 175.510 -0.084 0.000 1.046 120 N CA 0.650 53.542 53.050 -0.263 0.000 0.715 120 N CB -1.013 37.298 38.487 -0.294 0.000 0.895 120 N HN 0.791 nan 8.380 nan 0.000 0.545 121 F N -2.047 117.860 119.950 -0.072 0.000 3.067 121 F HA -0.266 4.266 4.527 0.009 0.000 0.279 121 F C 0.618 176.419 175.800 0.001 0.000 0.945 121 F CA 1.319 59.298 58.000 -0.036 0.000 0.948 121 F CB -0.998 37.986 39.000 -0.026 0.000 0.898 121 F HN 0.377 nan 8.300 nan 0.000 0.746 122 D N -0.293 120.160 120.400 0.088 0.000 2.722 122 D HA 0.205 4.851 4.640 0.009 0.000 0.231 122 D C -0.625 175.701 176.300 0.044 0.000 1.218 122 D CA -0.799 53.261 54.000 0.100 0.000 0.753 122 D CB 1.422 42.334 40.800 0.187 0.000 1.471 122 D HN 0.024 nan 8.370 nan 0.000 0.455 123 K N 1.817 122.244 120.400 0.046 0.000 2.414 123 K HA 0.232 4.557 4.320 0.009 0.000 0.272 123 K C -2.143 174.495 176.600 0.062 0.000 0.993 123 K CA -1.072 55.237 56.287 0.036 0.000 0.964 123 K CB 0.325 32.849 32.500 0.041 0.000 0.925 123 K HN 0.074 nan 8.250 nan 0.000 0.487 124 P HA -0.077 nan 4.420 nan 0.000 0.248 124 P C -1.261 176.124 177.300 0.142 0.000 1.550 124 P CA 0.716 63.906 63.100 0.150 0.000 1.252 124 P CB -0.058 31.821 31.700 0.299 0.000 1.869 125 E N 2.732 122.998 120.200 0.109 0.000 2.316 125 E HA 0.246 4.602 4.350 0.009 0.000 0.254 125 E C -0.796 175.847 176.600 0.073 0.000 0.902 125 E CA -0.574 55.874 56.400 0.080 0.000 0.801 125 E CB 0.714 30.448 29.700 0.058 0.000 1.270 125 E HN 0.200 nan 8.360 nan 0.000 0.414 130 K N 4.160 124.570 120.400 0.016 0.000 2.351 130 K HA 0.271 4.596 4.320 0.009 0.000 0.287 130 K C 0.524 177.142 176.600 0.029 0.000 1.068 130 K CA 0.070 56.370 56.287 0.023 0.000 0.998 130 K CB -0.538 31.966 32.500 0.007 0.000 0.968 130 K HN 0.328 nan 8.250 nan 0.000 0.464 131 I N 0.103 120.706 120.570 0.055 0.000 2.938 131 I HA -0.123 4.052 4.170 0.009 0.000 0.285 131 I C 1.475 177.576 176.117 -0.027 0.000 1.182 131 I CA -0.741 60.591 61.300 0.052 0.000 1.388 131 I CB 0.366 38.464 38.000 0.163 0.000 1.390 131 I HN 0.554 nan 8.210 nan 0.000 0.600 132 L N 2.855 123.958 121.223 -0.200 0.000 2.129 132 L HA -0.198 4.148 4.340 0.009 0.000 0.212 132 L C 2.028 178.702 176.870 -0.327 0.000 1.087 132 L CA 2.133 56.765 54.840 -0.346 0.000 0.757 132 L CB -0.670 41.053 42.059 -0.559 0.000 0.896 132 L HN 0.737 nan 8.230 nan 0.000 0.434 133 F N 0.011 119.958 119.950 -0.005 0.000 2.771 133 F HA -0.046 4.487 4.527 0.010 0.000 0.299 133 F C 2.079 177.879 175.800 -0.001 0.000 1.177 133 F CA 0.258 58.256 58.000 -0.003 0.000 1.450 133 F CB -0.189 38.809 39.000 -0.003 0.000 1.114 133 F HN 0.159 nan 8.300 nan 0.000 0.587 134 E N -1.064 119.204 120.200 0.113 0.000 2.399 134 E HA 0.089 4.444 4.350 0.009 0.000 0.205 134 E C 0.058 176.677 176.600 0.031 0.000 0.906 134 E CA 0.072 56.517 56.400 0.074 0.000 0.998 134 E CB -0.344 29.397 29.700 0.068 0.000 1.002 134 E HN 0.214 nan 8.360 nan 0.000 0.501 135 N N 2.383 121.084 118.700 0.003 0.000 2.458 135 N HA 0.015 4.760 4.740 0.009 0.000 0.258 135 N C 0.307 175.812 175.510 -0.009 0.000 1.219 135 N CA 0.053 53.096 53.050 -0.012 0.000 0.902 135 N CB 0.784 39.251 38.487 -0.035 0.000 1.076 135 N HN -0.015 nan 8.380 nan 0.000 0.455 136 L N 1.472 122.692 121.223 -0.006 0.000 2.473 136 L HA 0.141 4.486 4.340 0.009 0.000 0.268 136 L C 0.904 177.768 176.870 -0.009 0.000 1.215 136 L CA 0.763 55.602 54.840 -0.003 0.000 0.823 136 L CB -0.137 41.920 42.059 -0.003 0.000 1.099 136 L HN 0.527 nan 8.230 nan 0.000 0.483 137 T N 2.271 116.823 114.554 -0.004 0.000 3.410 137 T HA 0.246 4.602 4.350 0.009 0.000 0.328 137 T C -1.293 173.407 174.700 -0.001 0.000 1.567 137 T CA -0.585 61.512 62.100 -0.005 0.000 1.626 137 T CB 0.974 69.842 68.868 -0.000 0.000 0.939 137 T HN 0.528 nan 8.240 nan 0.000 0.656 138 P HA 0.203 nan 4.420 nan 0.000 0.213 138 P C 0.044 177.331 177.300 -0.021 0.000 1.169 138 P CA 0.489 63.581 63.100 -0.014 0.000 0.885 138 P CB 0.721 32.408 31.700 -0.021 0.000 0.779 139 L N -2.610 118.591 121.223 -0.037 0.000 2.540 139 L HA 0.270 4.616 4.340 0.009 0.000 0.256 139 L C 1.214 178.045 176.870 -0.066 0.000 1.001 139 L CA -0.848 53.942 54.840 -0.083 0.000 0.843 139 L CB 1.831 43.795 42.059 -0.157 0.000 1.436 139 L HN -0.020 nan 8.230 nan 0.000 0.410 140 H N -0.079 118.985 119.070 -0.009 0.000 2.535 140 H HA 0.386 4.947 4.556 0.009 0.000 0.273 140 H C 0.376 175.695 175.328 -0.015 0.000 0.983 140 H CA 0.476 56.514 56.048 -0.016 0.000 1.238 140 H CB 0.129 29.884 29.762 -0.013 0.000 1.412 140 H HN 0.456 nan 8.280 nan 0.000 0.562 141 A N 0.333 122.931 122.820 -0.372 0.000 2.253 141 A HA 0.442 4.768 4.320 0.009 0.000 0.316 141 A C -0.342 177.173 177.584 -0.115 0.000 1.327 141 A CA -0.621 51.295 52.037 -0.202 0.000 0.917 141 A CB 0.335 19.153 19.000 -0.302 0.000 1.162 141 A HN 0.478 nan 8.150 nan 0.000 0.535 142 N N 0.259 118.928 118.700 -0.052 0.000 3.233 142 N HA 0.168 4.913 4.740 0.009 0.000 0.244 142 N C 0.245 175.742 175.510 -0.022 0.000 1.007 142 N CA 0.603 53.631 53.050 -0.037 0.000 1.103 142 N CB 0.563 39.032 38.487 -0.031 0.000 1.573 142 N HN 0.532 nan 8.380 nan 0.000 0.694 143 S N -0.171 115.518 115.700 -0.018 0.000 2.568 143 S HA 0.582 5.057 4.470 0.009 0.000 0.302 143 S C -0.970 173.619 174.600 -0.019 0.000 1.082 143 S CA -0.695 57.495 58.200 -0.018 0.000 1.009 143 S CB 1.193 64.376 63.200 -0.028 0.000 1.069 143 S HN 0.220 nan 8.310 nan 0.000 0.500 144 R N 2.261 122.751 120.500 -0.016 0.000 2.664 144 R HA 0.629 4.974 4.340 0.009 0.000 0.286 144 R C -1.702 174.557 176.300 -0.068 0.000 0.967 144 R CA -0.686 55.407 56.100 -0.013 0.000 0.933 144 R CB 0.803 31.118 30.300 0.025 0.000 1.146 144 R HN 0.534 nan 8.270 nan 0.000 0.468 145 L N 4.205 125.374 121.223 -0.090 0.000 2.335 145 L HA 0.437 4.782 4.340 0.009 0.000 0.268 145 L C 0.130 177.060 176.870 0.100 0.000 1.037 145 L CA -0.022 54.710 54.840 -0.181 0.000 0.895 145 L CB 0.974 42.845 42.059 -0.314 0.000 1.266 145 L HN 0.503 nan 8.230 nan 0.000 0.439 146 R N 1.880 122.509 120.500 0.215 0.000 2.490 146 R HA 0.589 4.935 4.340 0.009 0.000 0.278 146 R C -0.303 176.123 176.300 0.210 0.000 1.069 146 R CA -0.535 55.673 56.100 0.179 0.000 1.080 146 R CB 0.849 31.230 30.300 0.135 0.000 1.030 146 R HN 0.362 nan 8.270 nan 0.000 0.491 153 S N -0.630 115.084 115.700 0.024 0.000 2.206 153 S HA 0.615 5.090 4.470 0.009 0.000 0.233 153 S C 1.306 175.911 174.600 0.009 0.000 1.255 153 S CA 1.144 59.352 58.200 0.012 0.000 1.010 153 S CB 0.644 63.846 63.200 0.004 0.000 0.970 153 S HN 0.104 nan 8.310 nan 0.000 0.437 154 T N 0.484 115.037 114.554 -0.001 0.000 3.138 154 T HA 0.255 4.611 4.350 0.009 0.000 0.245 154 T C 0.409 175.107 174.700 -0.003 0.000 0.982 154 T CA -0.004 62.096 62.100 0.001 0.000 1.134 154 T CB -0.205 68.661 68.868 -0.003 0.000 1.032 154 T HN 0.483 nan 8.240 nan 0.000 0.442 155 E N 1.984 122.170 120.200 -0.023 0.000 2.424 155 E HA 0.192 4.548 4.350 0.009 0.000 0.237 155 E C -0.191 176.394 176.600 -0.026 0.000 1.381 155 E CA 0.362 56.742 56.400 -0.033 0.000 1.587 155 E CB 0.198 29.859 29.700 -0.065 0.000 1.398 155 E HN 0.526 nan 8.360 nan 0.000 0.439 156 D N -0.976 119.424 120.400 0.001 0.000 2.368 156 D HA 0.003 4.649 4.640 0.009 0.000 0.305 156 D C 1.152 177.472 176.300 0.034 0.000 1.143 156 D CA -0.098 53.914 54.000 0.020 0.000 0.847 156 D CB 0.246 41.062 40.800 0.028 0.000 1.357 156 D HN 0.056 nan 8.370 nan 0.000 0.526 157 L N 0.640 121.881 121.223 0.031 0.000 2.141 157 L HA 0.034 4.380 4.340 0.009 0.000 0.209 157 L C 2.244 179.141 176.870 0.044 0.000 1.094 157 L CA 2.304 57.166 54.840 0.037 0.000 0.763 157 L CB -0.675 41.404 42.059 0.034 0.000 0.908 157 L HN 0.251 nan 8.230 nan 0.000 0.437 158 T N -4.035 110.545 114.554 0.044 0.000 2.978 158 T HA 0.053 4.409 4.350 0.009 0.000 0.262 158 T C 1.825 176.557 174.700 0.053 0.000 1.063 158 T CA 0.614 62.744 62.100 0.051 0.000 1.140 158 T CB -0.540 68.356 68.868 0.047 0.000 0.886 158 T HN 0.252 nan 8.240 nan 0.000 0.470 159 A N 1.334 124.184 122.820 0.049 0.000 2.066 159 A HA 0.159 4.485 4.320 0.009 0.000 0.218 159 A C 2.456 180.080 177.584 0.066 0.000 1.157 159 A CA 0.977 53.048 52.037 0.057 0.000 0.670 159 A CB -0.613 18.419 19.000 0.054 0.000 0.804 159 A HN 0.467 nan 8.150 nan 0.000 0.453 160 R N -0.186 120.351 120.500 0.062 0.000 2.062 160 R HA -0.083 4.262 4.340 0.009 0.000 0.226 160 R C 1.994 178.340 176.300 0.077 0.000 1.125 160 R CA 1.686 57.825 56.100 0.066 0.000 0.966 160 R CB -0.297 30.037 30.300 0.056 0.000 0.861 160 R HN 0.447 nan 8.270 nan 0.000 0.433 161 V N -0.473 119.489 119.914 0.080 0.000 2.759 161 V HA -0.113 4.012 4.120 0.009 0.000 0.256 161 V C 2.046 178.215 176.094 0.126 0.000 1.080 161 V CA 1.071 63.438 62.300 0.113 0.000 1.101 161 V CB -0.597 31.291 31.823 0.108 0.000 0.698 161 V HN 0.188 nan 8.190 nan 0.000 0.477 162 L N 1.086 122.364 121.223 0.092 0.000 2.056 162 L HA -0.049 4.296 4.340 0.009 0.000 0.207 162 L C 2.145 179.060 176.870 0.075 0.000 1.078 162 L CA 2.015 56.901 54.840 0.076 0.000 0.749 162 L CB -0.634 41.464 42.059 0.064 0.000 0.901 162 L HN 0.265 nan 8.230 nan 0.000 0.433 163 D N -0.989 119.461 120.400 0.082 0.000 2.348 163 D HA -0.070 4.575 4.640 0.009 0.000 0.216 163 D C 2.145 178.498 176.300 0.088 0.000 0.970 163 D CA 0.970 55.018 54.000 0.081 0.000 0.889 163 D CB 0.231 41.080 40.800 0.083 0.000 0.912 163 D HN 0.378 nan 8.370 nan 0.000 0.524 164 L N -0.129 121.164 121.223 0.117 0.000 2.362 164 L HA 0.187 4.532 4.340 0.009 0.000 0.204 164 L C 2.314 179.284 176.870 0.166 0.000 1.060 164 L CA 0.442 55.385 54.840 0.170 0.000 0.827 164 L CB -0.061 42.129 42.059 0.219 0.000 1.027 164 L HN -0.098 nan 8.230 nan 0.000 0.474 165 A N -0.160 122.733 122.820 0.121 0.000 1.844 165 A HA -0.010 4.315 4.320 0.009 0.000 0.212 165 A C 1.308 178.820 177.584 -0.120 0.000 1.221 165 A CA 1.178 53.130 52.037 -0.142 0.000 0.607 165 A CB -0.395 18.575 19.000 -0.050 0.000 0.878 165 A HN 0.353 nan 8.150 nan 0.000 0.451 166 S N 0.294 115.977 115.700 -0.030 0.000 2.406 166 S HA 0.553 5.028 4.470 0.009 0.000 0.224 166 S C -3.138 171.469 174.600 0.012 0.000 1.426 166 S CA -1.624 56.565 58.200 -0.018 0.000 1.179 166 S CB 0.848 64.042 63.200 -0.009 0.000 1.042 166 S HN 0.091 nan 8.310 nan 0.000 0.479 167 P HA 0.149 nan 4.420 nan 0.000 0.264 167 P C -0.132 177.189 177.300 0.035 0.000 1.229 167 P CA -0.185 62.938 63.100 0.039 0.000 0.780 167 P CB 0.105 31.836 31.700 0.051 0.000 0.808 168 I N 2.791 123.381 120.570 0.033 0.000 2.575 168 I HA 0.333 4.508 4.170 0.009 0.000 0.285 168 I C 1.287 177.417 176.117 0.021 0.000 1.085 168 I CA 0.154 61.466 61.300 0.020 0.000 1.403 168 I CB 0.425 38.436 38.000 0.019 0.000 1.409 168 I HN 0.335 nan 8.210 nan 0.000 0.557 169 G N 4.325 113.139 108.800 0.023 0.000 2.473 169 G HA2 0.451 4.416 3.960 0.009 0.000 0.321 169 G HA3 0.451 4.416 3.960 0.009 0.000 0.321 169 G C -0.267 174.629 174.900 -0.008 0.000 1.200 169 G CA -0.890 44.231 45.100 0.035 0.000 0.963 169 G HN 0.606 nan 8.290 nan 0.000 0.483 170 R N 0.554 121.038 120.500 -0.027 0.000 2.853 170 R HA 0.430 4.776 4.340 0.009 0.000 0.238 170 R C 0.567 176.854 176.300 -0.023 0.000 1.538 170 R CA 1.019 57.089 56.100 -0.050 0.000 1.166 170 R CB -0.742 29.520 30.300 -0.063 0.000 1.201 170 R HN 1.243 nan 8.270 nan 0.000 0.606 171 G N 2.588 111.375 108.800 -0.022 0.000 2.860 171 G HA2 -0.190 3.775 3.960 0.009 0.000 0.547 171 G HA3 -0.190 3.775 3.960 0.009 0.000 0.547 171 G C -0.989 173.915 174.900 0.007 0.000 1.103 171 G CA -0.462 44.627 45.100 -0.018 0.000 1.126 171 G HN 0.574 nan 8.290 nan 0.000 0.490 172 Q N 0.490 120.272 119.800 -0.030 0.000 2.403 172 Q HA 0.465 4.811 4.340 0.009 0.000 0.267 172 Q C -0.159 175.765 176.000 -0.128 0.000 0.991 172 Q CA -0.992 54.778 55.803 -0.054 0.000 0.906 172 Q CB 1.538 30.245 28.738 -0.052 0.000 1.422 172 Q HN 0.603 nan 8.270 nan 0.000 0.400 173 R N 1.149 121.540 120.500 -0.181 0.000 2.296 173 R HA 0.423 4.768 4.340 0.009 0.000 0.323 173 R C -0.189 176.080 176.300 -0.053 0.000 1.067 173 R CA 0.375 56.294 56.100 -0.301 0.000 0.946 173 R CB 0.757 30.851 30.300 -0.344 0.000 0.991 173 R HN 0.593 nan 8.270 nan 0.000 0.448 174 G N 2.806 111.631 108.800 0.042 0.000 2.513 174 G HA2 0.542 4.507 3.960 0.009 0.000 0.317 174 G HA3 0.542 4.507 3.960 0.009 0.000 0.317 174 G C -1.703 173.375 174.900 0.297 0.000 1.277 174 G CA -0.478 44.710 45.100 0.147 0.000 0.955 174 G HN 0.358 nan 8.290 nan 0.000 0.484 175 L N 2.283 123.610 121.223 0.173 0.000 2.406 175 L HA 0.616 4.962 4.340 0.009 0.000 0.272 175 L C -0.792 176.045 176.870 -0.055 0.000 0.980 175 L CA -0.610 54.264 54.840 0.056 0.000 0.831 175 L CB 1.726 43.789 42.059 0.008 0.000 1.253 175 L HN 0.463 nan 8.230 nan 0.000 0.406 176 I N 5.758 126.269 120.570 -0.098 0.000 2.328 176 I HA 0.343 4.518 4.170 0.009 0.000 0.287 176 I C -0.629 175.340 176.117 -0.246 0.000 1.012 176 I CA -0.792 60.415 61.300 -0.154 0.000 1.195 176 I CB 1.534 39.479 38.000 -0.092 0.000 1.350 176 I HN 0.234 nan 8.210 nan 0.000 0.464 177 V N 6.159 125.836 119.914 -0.394 0.000 2.348 177 V HA 0.728 4.853 4.120 0.009 0.000 0.270 177 V C 0.303 176.215 176.094 -0.302 0.000 1.037 177 V CA -0.360 61.650 62.300 -0.482 0.000 0.872 177 V CB 0.802 32.171 31.823 -0.758 0.000 1.002 177 V HN 0.812 nan 8.190 nan 0.000 0.464 178 A N 6.978 129.660 122.820 -0.230 0.000 2.459 178 A HA 0.894 5.219 4.320 0.009 0.000 0.296 178 A C -3.129 174.386 177.584 -0.115 0.000 1.039 178 A CA -1.571 50.388 52.037 -0.130 0.000 0.698 178 A CB 2.042 20.987 19.000 -0.092 0.000 1.261 178 A HN 0.589 nan 8.150 nan 0.000 0.405 179 P HA 0.345 nan 4.420 nan 0.000 0.274 179 P C -2.628 174.644 177.300 -0.046 0.000 1.246 179 P CA -1.150 61.914 63.100 -0.060 0.000 0.795 179 P CB -0.095 31.582 31.700 -0.037 0.000 1.006 180 P HA 0.005 nan 4.420 nan 0.000 0.265 180 P C -0.521 176.768 177.300 -0.018 0.000 1.193 180 P CA 0.308 63.386 63.100 -0.036 0.000 0.765 180 P CB 0.075 31.751 31.700 -0.040 0.000 0.823 181 K N 0.962 121.354 120.400 -0.013 0.000 3.203 181 K HA -0.128 4.197 4.320 0.009 0.000 0.270 181 K C 0.623 177.248 176.600 0.041 0.000 1.132 181 K CA 0.683 56.974 56.287 0.008 0.000 0.794 181 K CB -2.145 30.363 32.500 0.014 0.000 1.270 181 K HN 0.595 nan 8.250 nan 0.000 0.491 182 A N 0.038 122.877 122.820 0.031 0.000 2.287 182 A HA 0.567 4.892 4.320 0.009 0.000 0.214 182 A C 1.133 178.760 177.584 0.072 0.000 1.228 182 A CA 0.842 52.916 52.037 0.060 0.000 0.939 182 A CB 0.760 19.776 19.000 0.026 0.000 0.992 182 A HN 1.039 nan 8.150 nan 0.000 0.502 183 G N 0.853 109.669 108.800 0.025 0.000 2.797 183 G HA2 -0.130 3.835 3.960 0.009 0.000 0.192 183 G HA3 -0.130 3.835 3.960 0.009 0.000 0.192 183 G C 0.314 175.211 174.900 -0.005 0.000 1.101 183 G CA 0.345 45.448 45.100 0.006 0.000 0.930 183 G HN 0.711 nan 8.290 nan 0.000 0.512 184 K N -1.961 118.428 120.400 -0.020 0.000 2.329 184 K HA 0.149 4.475 4.320 0.009 0.000 0.198 184 K C 1.836 178.420 176.600 -0.026 0.000 1.085 184 K CA 1.020 57.291 56.287 -0.027 0.000 0.961 184 K CB -0.063 32.411 32.500 -0.042 0.000 0.971 184 K HN 0.103 nan 8.250 nan 0.000 0.502 185 T N 1.201 115.738 114.554 -0.029 0.000 3.035 185 T HA 0.066 4.421 4.350 0.009 0.000 0.268 185 T C 1.534 176.219 174.700 -0.024 0.000 1.109 185 T CA 0.783 62.869 62.100 -0.024 0.000 1.119 185 T CB 0.028 68.882 68.868 -0.023 0.000 0.900 185 T HN 0.164 nan 8.240 nan 0.000 0.503 186 M N 0.112 119.693 119.600 -0.031 0.000 2.367 186 M HA 0.296 4.782 4.480 0.009 0.000 0.256 186 M C 1.492 177.780 176.300 -0.021 0.000 1.091 186 M CA 0.209 55.488 55.300 -0.035 0.000 1.049 186 M CB 0.172 32.737 32.600 -0.059 0.000 1.406 186 M HN 0.185 nan 8.290 nan 0.000 0.498 187 L N 0.595 121.810 121.223 -0.013 0.000 2.179 187 L HA -0.025 4.320 4.340 0.009 0.000 0.208 187 L C 1.742 178.614 176.870 0.003 0.000 1.096 187 L CA 1.652 56.492 54.840 -0.001 0.000 0.779 187 L CB -0.379 41.682 42.059 0.003 0.000 0.922 187 L HN 0.259 nan 8.230 nan 0.000 0.443 188 L N -0.516 120.707 121.223 0.000 0.000 2.056 188 L HA -0.194 4.152 4.340 0.009 0.000 0.207 188 L C 2.518 179.393 176.870 0.009 0.000 1.078 188 L CA 1.437 56.282 54.840 0.008 0.000 0.749 188 L CB -0.649 41.413 42.059 0.006 0.000 0.901 188 L HN 0.468 nan 8.230 nan 0.000 0.433 189 Q N -0.627 119.174 119.800 0.000 0.000 2.488 189 Q HA -0.154 4.191 4.340 0.009 0.000 0.211 189 Q C 1.563 177.559 176.000 -0.006 0.000 0.967 189 Q CA 0.997 56.799 55.803 -0.003 0.000 0.926 189 Q CB -0.339 28.392 28.738 -0.011 0.000 0.992 189 Q HN 0.491 nan 8.270 nan 0.000 0.506 190 N N 1.194 119.892 118.700 -0.002 0.000 2.368 190 N HA 0.018 4.763 4.740 0.009 0.000 0.178 190 N C 1.668 177.186 175.510 0.013 0.000 1.021 190 N CA 0.422 53.471 53.050 -0.001 0.000 0.875 190 N CB 0.180 38.668 38.487 0.001 0.000 1.020 190 N HN 0.290 nan 8.380 nan 0.000 0.433 191 I N 1.361 121.945 120.570 0.024 0.000 2.286 191 I HA -0.117 4.059 4.170 0.009 0.000 0.245 191 I C 2.470 178.616 176.117 0.049 0.000 1.104 191 I CA 0.854 62.178 61.300 0.041 0.000 1.397 191 I CB -0.246 37.777 38.000 0.040 0.000 1.072 191 I HN 0.074 nan 8.210 nan 0.000 0.417 192 A N 0.001 122.844 122.820 0.038 0.000 1.972 192 A HA -0.264 4.061 4.320 0.009 0.000 0.219 192 A C 2.334 179.944 177.584 0.043 0.000 1.169 192 A CA 1.567 53.630 52.037 0.043 0.000 0.635 192 A CB -0.618 18.401 19.000 0.032 0.000 0.810 192 A HN 0.497 nan 8.150 nan 0.000 0.446 193 Q N -0.614 119.201 119.800 0.025 0.000 2.084 193 Q HA -0.136 4.209 4.340 0.009 0.000 0.202 193 Q C 2.018 178.044 176.000 0.044 0.000 0.978 193 Q CA 1.670 57.479 55.803 0.010 0.000 0.844 193 Q CB -0.175 28.541 28.738 -0.036 0.000 0.898 193 Q HN 0.565 nan 8.270 nan 0.000 0.426 194 S N -0.279 115.458 115.700 0.060 0.000 2.603 194 S HA 0.060 4.535 4.470 0.009 0.000 0.220 194 S C 1.589 176.266 174.600 0.128 0.000 0.967 194 S CA -0.137 58.129 58.200 0.109 0.000 0.920 194 S CB 0.049 63.306 63.200 0.094 0.000 0.773 194 S HN 0.306 nan 8.310 nan 0.000 0.529 195 I N 1.426 122.073 120.570 0.128 0.000 2.296 195 I HA 0.102 4.278 4.170 0.009 0.000 0.242 195 I C 2.560 178.746 176.117 0.115 0.000 1.087 195 I CA 1.051 62.451 61.300 0.166 0.000 1.393 195 I CB -1.613 36.467 38.000 0.133 0.000 1.093 195 I HN 0.331 nan 8.210 nan 0.000 0.421 196 A N -1.235 121.644 122.820 0.099 0.000 2.235 196 A HA -0.160 4.166 4.320 0.009 0.000 0.208 196 A C 1.842 179.492 177.584 0.110 0.000 1.172 196 A CA 0.612 52.699 52.037 0.084 0.000 0.786 196 A CB -0.660 18.385 19.000 0.075 0.000 0.804 196 A HN 0.471 nan 8.150 nan 0.000 0.479 197 Y N -0.723 119.548 120.300 -0.048 0.000 2.467 197 Y HA 0.267 4.823 4.550 0.009 0.000 0.250 197 Y C 1.456 177.275 175.900 -0.134 0.000 1.155 197 Y CA 0.122 58.182 58.100 -0.066 0.000 1.249 197 Y CB 0.449 38.883 38.460 -0.043 0.000 1.146 197 Y HN 0.342 nan 8.280 nan 0.000 0.524 198 N N -1.901 116.671 118.700 -0.215 0.000 2.209 198 N HA 0.042 4.787 4.740 0.009 0.000 0.249 198 N C -0.733 174.363 175.510 -0.691 0.000 1.146 198 N CA 0.343 53.068 53.050 -0.542 0.000 0.800 198 N CB 0.724 38.767 38.487 -0.740 0.000 1.521 198 N HN 0.219 nan 8.380 nan 0.000 0.498 199 H N 0.151 119.227 119.070 0.009 0.000 2.429 199 H HA 0.324 4.885 4.556 0.009 0.000 0.231 199 H C -2.230 173.100 175.328 0.003 0.000 1.416 199 H CA -1.129 54.921 56.048 0.003 0.000 1.443 199 H CB 1.592 31.360 29.762 0.009 0.000 1.591 199 H HN 0.055 nan 8.280 nan 0.000 0.507 200 P HA -0.109 nan 4.420 nan 0.000 0.230 200 P C 1.468 178.783 177.300 0.026 0.000 1.158 200 P CA 0.804 63.924 63.100 0.034 0.000 0.769 200 P CB 0.328 32.030 31.700 0.004 0.000 0.807 201 D N -1.221 119.200 120.400 0.035 0.000 2.264 201 D HA -0.098 4.547 4.640 0.009 0.000 0.208 201 D C 0.094 176.399 176.300 0.007 0.000 0.966 201 D CA 0.332 54.340 54.000 0.014 0.000 0.864 201 D CB -0.902 39.909 40.800 0.018 0.000 0.933 201 D HN 0.085 nan 8.370 nan 0.000 0.499 202 C N 1.602 120.920 119.300 0.030 0.000 2.601 202 C HA 0.329 4.794 4.460 0.009 0.000 0.409 202 C C 0.704 175.698 174.990 0.007 0.000 1.293 202 C CA -0.994 58.033 59.018 0.016 0.000 2.101 202 C CB 0.915 28.672 27.740 0.028 0.000 2.639 202 C HN 0.080 nan 8.230 nan 0.000 0.592 203 V N 4.961 124.871 119.914 -0.007 0.000 2.614 203 V HA 0.293 4.418 4.120 0.009 0.000 0.291 203 V C 0.044 176.146 176.094 0.013 0.000 1.049 203 V CA -0.130 62.165 62.300 -0.008 0.000 1.038 203 V CB 0.854 32.667 31.823 -0.017 0.000 0.980 203 V HN 0.724 nan 8.190 nan 0.000 0.481 204 L N 5.750 126.986 121.223 0.022 0.000 2.362 204 L HA 0.696 5.042 4.340 0.009 0.000 0.275 204 L C -0.592 176.305 176.870 0.044 0.000 0.998 204 L CA -0.316 54.545 54.840 0.035 0.000 0.820 204 L CB 1.545 43.627 42.059 0.038 0.000 1.270 204 L HN 0.660 nan 8.230 nan 0.000 0.415 205 M N 5.308 124.941 119.600 0.055 0.000 2.165 205 M HA 0.385 4.870 4.480 0.009 0.000 0.283 205 M C -1.387 174.959 176.300 0.078 0.000 0.978 205 M CA -0.607 54.736 55.300 0.072 0.000 0.948 205 M CB 2.198 34.851 32.600 0.089 0.000 1.599 205 M HN 0.225 nan 8.290 nan 0.000 0.450 206 V N 4.618 124.574 119.914 0.070 0.000 2.383 206 V HA 0.402 4.527 4.120 0.009 0.000 0.275 206 V C -0.708 175.435 176.094 0.082 0.000 1.036 206 V CA -0.651 61.689 62.300 0.067 0.000 0.889 206 V CB 1.597 33.447 31.823 0.045 0.000 0.985 206 V HN 0.600 nan 8.190 nan 0.000 0.459 207 L N 7.482 128.762 121.223 0.095 0.000 2.305 207 L HA 0.633 4.978 4.340 0.009 0.000 0.284 207 L C -0.733 176.177 176.870 0.067 0.000 1.013 207 L CA 0.003 54.908 54.840 0.108 0.000 0.819 207 L CB 1.332 43.492 42.059 0.170 0.000 1.227 207 L HN 0.535 nan 8.230 nan 0.000 0.417 208 L N 6.658 127.919 121.223 0.063 0.000 2.345 208 L HA 0.509 4.854 4.340 0.009 0.000 0.274 208 L C -0.751 176.156 176.870 0.062 0.000 0.999 208 L CA -0.529 54.338 54.840 0.045 0.000 0.849 208 L CB 1.402 43.485 42.059 0.039 0.000 1.220 208 L HN 0.398 nan 8.230 nan 0.000 0.422 209 I N 2.357 122.952 120.570 0.041 0.000 2.331 209 I HA 0.181 4.356 4.170 0.009 0.000 0.292 209 I C 0.426 176.568 176.117 0.042 0.000 0.998 209 I CA 0.026 61.368 61.300 0.070 0.000 1.267 209 I CB 1.052 39.046 38.000 -0.009 0.000 1.386 209 I HN 0.683 nan 8.210 nan 0.000 0.476 210 D N 3.392 123.879 120.400 0.146 0.000 2.699 210 D HA -0.217 4.429 4.640 0.009 0.000 0.239 210 D C 0.225 176.618 176.300 0.156 0.000 1.136 210 D CA 0.923 54.998 54.000 0.125 0.000 0.668 210 D CB -0.318 40.397 40.800 -0.142 0.000 1.060 210 D HN 0.691 nan 8.370 nan 0.000 0.429 211 E N -0.085 120.211 120.200 0.161 0.000 2.280 211 E HA 0.480 4.835 4.350 0.009 0.000 0.261 211 E C -0.098 176.647 176.600 0.241 0.000 1.088 211 E CA -0.497 55.989 56.400 0.144 0.000 0.915 211 E CB 0.740 30.489 29.700 0.081 0.000 1.141 211 E HN 0.231 nan 8.360 nan 0.000 0.433 212 R N 2.538 123.170 120.500 0.220 0.000 2.308 212 R HA 0.190 4.536 4.340 0.009 0.000 0.305 212 R C -1.766 174.603 176.300 0.115 0.000 1.053 212 R CA -1.607 54.664 56.100 0.285 0.000 0.957 212 R CB 0.709 31.145 30.300 0.227 0.000 1.022 212 R HN 0.493 nan 8.270 nan 0.000 0.461 213 P HA -0.276 nan 4.420 nan 0.000 0.215 213 P C 0.974 178.276 177.300 0.004 0.000 1.163 213 P CA 1.322 64.407 63.100 -0.024 0.000 0.894 213 P CB 0.190 31.845 31.700 -0.076 0.000 0.791 214 E N 0.461 120.677 120.200 0.026 0.000 2.268 214 E HA -0.215 4.141 4.350 0.009 0.000 0.195 214 E C 1.685 178.293 176.600 0.014 0.000 0.995 214 E CA 1.331 57.741 56.400 0.016 0.000 0.836 214 E CB -0.658 29.055 29.700 0.022 0.000 0.763 214 E HN 0.308 nan 8.360 nan 0.000 0.491 215 E N 0.224 120.439 120.200 0.026 0.000 2.385 215 E HA 0.001 4.356 4.350 0.009 0.000 0.194 215 E C 1.941 178.548 176.600 0.012 0.000 1.013 215 E CA 0.337 56.747 56.400 0.017 0.000 0.866 215 E CB 0.379 30.095 29.700 0.025 0.000 0.832 215 E HN 0.108 nan 8.360 nan 0.000 0.500 216 V N 0.736 120.657 119.914 0.013 0.000 2.323 216 V HA -0.253 3.872 4.120 0.009 0.000 0.244 216 V C 2.558 178.650 176.094 -0.004 0.000 1.041 216 V CA 2.137 64.440 62.300 0.005 0.000 1.025 216 V CB -0.942 30.880 31.823 -0.002 0.000 0.656 216 V HN 0.511 nan 8.190 nan 0.000 0.451 217 T N -0.979 113.571 114.554 -0.007 0.000 2.746 217 T HA -0.264 4.091 4.350 0.009 0.000 0.267 217 T C 1.749 176.443 174.700 -0.010 0.000 1.039 217 T CA 1.756 63.850 62.100 -0.011 0.000 1.142 217 T CB -0.360 68.501 68.868 -0.013 0.000 0.866 217 T HN 0.453 nan 8.240 nan 0.000 0.444 218 E N 0.784 120.979 120.200 -0.008 0.000 2.110 218 E HA -0.103 4.253 4.350 0.009 0.000 0.193 218 E C 2.091 178.685 176.600 -0.010 0.000 0.988 218 E CA 1.132 57.525 56.400 -0.011 0.000 0.804 218 E CB -0.448 29.245 29.700 -0.012 0.000 0.745 218 E HN 0.505 nan 8.360 nan 0.000 0.458 219 M N 0.680 120.276 119.600 -0.006 0.000 2.099 219 M HA -0.154 4.331 4.480 0.009 0.000 0.262 219 M C 2.085 178.384 176.300 -0.002 0.000 1.067 219 M CA 1.936 57.234 55.300 -0.003 0.000 1.124 219 M CB -0.261 32.340 32.600 0.003 0.000 1.353 219 M HN 0.260 nan 8.290 nan 0.000 0.410 220 Q N -0.980 118.817 119.800 -0.004 0.000 2.230 220 Q HA -0.134 4.211 4.340 0.009 0.000 0.202 220 Q C 1.256 177.252 176.000 -0.007 0.000 0.963 220 Q CA 0.969 56.769 55.803 -0.005 0.000 0.866 220 Q CB -0.512 28.220 28.738 -0.011 0.000 0.931 220 Q HN 0.448 nan 8.270 nan 0.000 0.452 221 R N 0.378 120.872 120.500 -0.009 0.000 3.782 221 R HA 0.315 4.660 4.340 0.009 0.000 0.291 221 R C 0.121 176.415 176.300 -0.010 0.000 1.539 221 R CA -0.008 56.087 56.100 -0.009 0.000 1.345 221 R CB 0.133 30.426 30.300 -0.011 0.000 1.408 221 R HN 0.412 nan 8.270 nan 0.000 0.654 222 L N -1.202 120.016 121.223 -0.008 0.000 4.623 222 L HA 0.184 4.529 4.340 0.009 0.000 0.468 222 L C -1.070 175.796 176.870 -0.006 0.000 0.911 222 L CA 0.022 54.856 54.840 -0.011 0.000 1.860 222 L CB 1.169 43.219 42.059 -0.014 0.000 2.029 222 L HN -0.097 nan 8.230 nan 0.000 0.620 223 V N 2.014 121.928 119.914 0.000 0.000 2.483 223 V HA 0.346 4.472 4.120 0.009 0.000 0.295 223 V C -0.248 175.853 176.094 0.012 0.000 1.035 223 V CA -0.724 61.581 62.300 0.008 0.000 0.896 223 V CB 1.709 33.540 31.823 0.012 0.000 0.986 223 V HN 0.004 nan 8.190 nan 0.000 0.447 224 K N 4.594 125.005 120.400 0.019 0.000 2.180 224 K HA 0.614 4.939 4.320 0.009 0.000 0.250 224 K C 0.372 176.986 176.600 0.024 0.000 1.135 224 K CA 0.141 56.441 56.287 0.022 0.000 1.037 224 K CB 0.721 33.239 32.500 0.030 0.000 1.624 224 K HN 0.983 nan 8.250 nan 0.000 0.382 225 G N 1.110 109.921 108.800 0.020 0.000 2.513 225 G HA2 -0.032 3.934 3.960 0.009 0.000 0.182 225 G HA3 -0.032 3.934 3.960 0.009 0.000 0.182 225 G C -1.555 173.358 174.900 0.022 0.000 1.190 225 G CA -0.723 44.390 45.100 0.022 0.000 0.987 225 G HN 0.306 nan 8.290 nan 0.000 0.479 226 E N -0.417 119.801 120.200 0.030 0.000 2.175 226 E HA 0.577 4.932 4.350 0.009 0.000 0.278 226 E C -1.048 175.571 176.600 0.031 0.000 0.969 226 E CA -0.520 55.898 56.400 0.030 0.000 0.796 226 E CB 1.839 31.569 29.700 0.051 0.000 1.104 226 E HN 0.311 nan 8.360 nan 0.000 0.395 227 V N 5.495 125.416 119.914 0.012 0.000 2.409 227 V HA 0.317 4.442 4.120 0.009 0.000 0.290 227 V C -0.494 175.600 176.094 0.000 0.000 1.017 227 V CA -0.773 61.536 62.300 0.015 0.000 0.841 227 V CB 1.289 33.116 31.823 0.007 0.000 1.003 227 V HN 0.503 nan 8.190 nan 0.000 0.426 228 V N 1.934 121.867 119.914 0.031 0.000 2.656 228 V HA 1.081 5.206 4.120 0.009 0.000 0.307 228 V C -0.134 175.995 176.094 0.059 0.000 1.051 228 V CA -0.713 61.605 62.300 0.031 0.000 0.893 228 V CB 1.498 33.376 31.823 0.092 0.000 0.999 228 V HN 1.131 nan 8.190 nan 0.000 0.426 229 A N 2.946 125.790 122.820 0.040 0.000 2.606 229 A HA 0.964 5.289 4.320 0.009 0.000 0.293 229 A C -0.377 177.226 177.584 0.032 0.000 1.082 229 A CA -0.096 51.969 52.037 0.046 0.000 0.685 229 A CB 1.861 20.879 19.000 0.030 0.000 1.284 229 A HN 1.908 nan 8.150 nan 0.000 0.408 230 S N 0.032 115.763 115.700 0.053 0.000 2.568 230 S HA 0.853 5.328 4.470 0.009 0.000 0.302 230 S C -0.031 174.598 174.600 0.048 0.000 1.082 230 S CA 0.051 58.260 58.200 0.015 0.000 1.009 230 S CB 1.429 64.626 63.200 -0.005 0.000 1.069 230 S HN 1.606 nan 8.310 nan 0.000 0.500 231 T N -0.673 113.864 114.554 -0.028 0.000 2.945 231 T HA 0.504 4.859 4.350 0.009 0.000 0.286 231 T C 0.712 175.402 174.700 -0.016 0.000 1.025 231 T CA -0.940 61.115 62.100 -0.075 0.000 1.039 231 T CB 0.484 69.208 68.868 -0.241 0.000 1.068 231 T HN 0.738 nan 8.240 nan 0.000 0.497 232 F N 0.473 120.474 119.950 0.085 0.000 2.722 232 F HA 0.084 4.616 4.527 0.008 0.000 0.298 232 F C 1.353 177.197 175.800 0.074 0.000 1.175 232 F CA 0.216 58.271 58.000 0.092 0.000 1.462 232 F CB -0.822 38.200 39.000 0.038 0.000 1.111 232 F HN 0.647 nan 8.300 nan 0.000 0.592 233 D N -0.248 120.039 120.400 -0.188 0.000 2.366 233 D HA -0.019 4.627 4.640 0.009 0.000 0.205 233 D C 0.053 176.324 176.300 -0.048 0.000 1.022 233 D CA -0.052 53.892 54.000 -0.093 0.000 0.868 233 D CB -0.259 40.410 40.800 -0.217 0.000 0.953 233 D HN 0.449 nan 8.370 nan 0.000 0.514 234 E N 2.521 122.674 120.200 -0.078 0.000 2.366 234 E HA 0.198 4.553 4.350 0.009 0.000 0.266 234 E C -2.062 174.483 176.600 -0.091 0.000 1.051 234 E CA -1.687 54.634 56.400 -0.131 0.000 0.884 234 E CB 0.848 30.399 29.700 -0.249 0.000 1.006 234 E HN 0.171 nan 8.360 nan 0.000 0.417 235 P HA -0.071 nan 4.420 nan 0.000 0.271 235 P C -0.066 177.243 177.300 0.016 0.000 1.233 235 P CA 0.104 63.196 63.100 -0.012 0.000 0.789 235 P CB 0.681 32.368 31.700 -0.022 0.000 0.951 236 A N 1.702 124.591 122.820 0.116 0.000 1.972 236 A HA -0.171 4.154 4.320 0.009 0.000 0.219 236 A C 2.226 179.871 177.584 0.101 0.000 1.169 236 A CA 2.140 54.297 52.037 0.199 0.000 0.635 236 A CB -1.604 17.459 19.000 0.105 0.000 0.810 236 A HN 0.672 nan 8.150 nan 0.000 0.446 237 S N -0.377 115.339 115.700 0.025 0.000 2.428 237 S HA -0.148 4.327 4.470 0.009 0.000 0.230 237 S C 1.916 176.490 174.600 -0.043 0.000 1.014 237 S CA 1.176 59.374 58.200 -0.004 0.000 0.957 237 S CB -0.302 62.901 63.200 0.004 0.000 0.784 237 S HN 0.537 nan 8.310 nan 0.000 0.499 238 R N 1.421 121.857 120.500 -0.107 0.000 2.075 238 R HA -0.057 4.288 4.340 0.009 0.000 0.232 238 R C 2.279 178.474 176.300 -0.176 0.000 1.126 238 R CA 1.859 57.858 56.100 -0.169 0.000 0.963 238 R CB -0.848 29.294 30.300 -0.264 0.000 0.858 238 R HN 0.593 nan 8.270 nan 0.000 0.435 239 H N -0.531 118.506 119.070 -0.055 0.000 2.422 239 H HA -0.087 4.473 4.556 0.007 0.000 0.298 239 H C 2.032 177.283 175.328 -0.129 0.000 1.098 239 H CA 1.764 57.764 56.048 -0.079 0.000 1.315 239 H CB -0.193 29.506 29.762 -0.105 0.000 1.382 239 H HN 0.111 nan 8.280 nan 0.000 0.523 240 V N 1.081 120.948 119.914 -0.078 0.000 2.358 240 V HA -0.241 3.884 4.120 0.009 0.000 0.246 240 V C 2.694 178.781 176.094 -0.012 0.000 1.047 240 V CA 1.777 63.969 62.300 -0.179 0.000 1.035 240 V CB -0.562 31.159 31.823 -0.170 0.000 0.658 240 V HN 0.368 nan 8.190 nan 0.000 0.452 241 Q N -0.007 119.794 119.800 0.001 0.000 2.020 241 Q HA -0.184 4.161 4.340 0.009 0.000 0.202 241 Q C 2.283 178.302 176.000 0.031 0.000 0.982 241 Q CA 2.416 58.231 55.803 0.019 0.000 0.838 241 Q CB -0.084 28.663 28.738 0.014 0.000 0.899 241 Q HN 0.568 nan 8.270 nan 0.000 0.423 242 V N 0.981 120.935 119.914 0.066 0.000 2.287 242 V HA -0.271 3.854 4.120 0.009 0.000 0.248 242 V C 2.384 178.562 176.094 0.139 0.000 1.053 242 V CA 1.887 64.265 62.300 0.130 0.000 1.027 242 V CB -1.308 30.607 31.823 0.154 0.000 0.646 242 V HN 0.475 nan 8.190 nan 0.000 0.447 243 A N -0.306 122.625 122.820 0.185 0.000 1.969 243 A HA -0.191 4.134 4.320 0.009 0.000 0.218 243 A C 2.156 179.904 177.584 0.273 0.000 1.169 243 A CA 1.750 54.010 52.037 0.371 0.000 0.635 243 A CB -0.448 18.812 19.000 0.434 0.000 0.810 243 A HN 0.520 nan 8.150 nan 0.000 0.445 244 E N -1.244 119.051 120.200 0.159 0.000 2.285 244 E HA -0.022 4.334 4.350 0.009 0.000 0.194 244 E C 1.892 178.465 176.600 -0.046 0.000 0.997 244 E CA 0.703 57.151 56.400 0.080 0.000 0.845 244 E CB -0.061 29.695 29.700 0.093 0.000 0.782 244 E HN 0.430 nan 8.360 nan 0.000 0.491 245 M N -0.801 118.727 119.600 -0.120 0.000 2.325 245 M HA -0.005 4.481 4.480 0.009 0.000 0.265 245 M C 2.041 178.161 176.300 -0.300 0.000 1.094 245 M CA 0.719 55.817 55.300 -0.337 0.000 1.161 245 M CB -0.391 31.768 32.600 -0.735 0.000 1.358 245 M HN 0.036 nan 8.290 nan 0.000 0.446 246 V N 0.322 120.153 119.914 -0.137 0.000 2.307 246 V HA -0.210 3.915 4.120 0.009 0.000 0.245 246 V C 2.415 178.449 176.094 -0.100 0.000 1.045 246 V CA 1.214 63.499 62.300 -0.026 0.000 1.024 246 V CB -0.458 31.444 31.823 0.130 0.000 0.651 246 V HN 0.311 nan 8.190 nan 0.000 0.449 247 I N -0.173 120.271 120.570 -0.211 0.000 2.439 247 I HA -0.097 4.078 4.170 0.009 0.000 0.251 247 I C 2.483 178.461 176.117 -0.231 0.000 1.139 247 I CA 1.459 62.533 61.300 -0.376 0.000 1.438 247 I CB -0.623 36.883 38.000 -0.823 0.000 1.085 247 I HN 0.396 nan 8.210 nan 0.000 0.427 248 E N 0.199 120.302 120.200 -0.160 0.000 2.158 248 E HA -0.194 4.161 4.350 0.009 0.000 0.191 248 E C 2.044 178.587 176.600 -0.094 0.000 0.982 248 E CA 0.518 56.856 56.400 -0.104 0.000 0.823 248 E CB 0.040 29.696 29.700 -0.074 0.000 0.766 248 E HN 0.436 nan 8.360 nan 0.000 0.468 249 K N 0.801 121.140 120.400 -0.101 0.000 2.031 249 K HA -0.038 4.287 4.320 0.009 0.000 0.205 249 K C 2.062 178.634 176.600 -0.047 0.000 1.049 249 K CA 1.023 57.272 56.287 -0.063 0.000 0.939 249 K CB -0.032 32.446 32.500 -0.037 0.000 0.717 249 K HN -0.001 nan 8.250 nan 0.000 0.438 250 A N 1.516 124.301 122.820 -0.059 0.000 2.019 250 A HA -0.162 4.164 4.320 0.009 0.000 0.219 250 A C 1.943 179.479 177.584 -0.080 0.000 1.164 250 A CA 1.450 53.453 52.037 -0.056 0.000 0.644 250 A CB -0.296 18.663 19.000 -0.069 0.000 0.805 250 A HN 0.309 nan 8.150 nan 0.000 0.449 251 K N -0.827 119.506 120.400 -0.111 0.000 2.057 251 K HA -0.087 4.238 4.320 0.009 0.000 0.206 251 K C 2.213 178.761 176.600 -0.087 0.000 1.050 251 K CA 0.960 57.166 56.287 -0.134 0.000 0.935 251 K CB -0.100 32.291 32.500 -0.181 0.000 0.715 251 K HN 0.254 nan 8.250 nan 0.000 0.439 252 R N 0.691 121.153 120.500 -0.063 0.000 2.120 252 R HA -0.070 4.276 4.340 0.009 0.000 0.234 252 R C 2.230 178.498 176.300 -0.053 0.000 1.123 252 R CA 0.977 57.047 56.100 -0.050 0.000 0.975 252 R CB -0.574 29.686 30.300 -0.066 0.000 0.866 252 R HN 0.259 nan 8.270 nan 0.000 0.446 253 L N 0.030 121.232 121.223 -0.035 0.000 2.179 253 L HA -0.060 4.285 4.340 0.009 0.000 0.208 253 L C 2.298 179.190 176.870 0.036 0.000 1.096 253 L CA 0.525 55.363 54.840 -0.004 0.000 0.779 253 L CB -0.231 41.836 42.059 0.013 0.000 0.922 253 L HN -0.104 nan 8.230 nan 0.000 0.443 254 V N -0.224 119.692 119.914 0.003 0.000 2.667 254 V HA -0.213 3.913 4.120 0.009 0.000 0.252 254 V C 2.171 178.279 176.094 0.023 0.000 1.065 254 V CA 1.376 63.674 62.300 -0.003 0.000 1.083 254 V CB -0.388 31.405 31.823 -0.050 0.000 0.692 254 V HN 0.449 nan 8.190 nan 0.000 0.468 255 E N -0.575 119.655 120.200 0.050 0.000 2.209 255 E HA -0.203 4.153 4.350 0.009 0.000 0.196 255 E C 1.053 177.765 176.600 0.186 0.000 0.993 255 E CA 1.013 57.476 56.400 0.105 0.000 0.819 255 E CB -0.092 29.693 29.700 0.142 0.000 0.745 255 E HN 0.673 nan 8.360 nan 0.000 0.477 256 H N 0.207 119.275 119.070 -0.003 0.000 2.577 256 H HA 0.173 4.734 4.556 0.009 0.000 0.306 256 H C -0.178 175.148 175.328 -0.002 0.000 1.109 256 H CA -0.281 55.772 56.048 0.008 0.000 1.063 256 H CB 0.015 29.795 29.762 0.030 0.000 1.535 256 H HN 0.005 nan 8.280 nan 0.000 0.532 257 K N -1.004 119.431 120.400 0.059 0.000 3.363 257 K HA -0.213 4.112 4.320 0.009 0.000 0.313 257 K C -0.019 176.593 176.600 0.020 0.000 1.259 257 K CA 0.624 56.923 56.287 0.019 0.000 0.942 257 K CB -1.113 31.386 32.500 -0.002 0.000 1.229 257 K HN 0.288 nan 8.250 nan 0.000 0.440 258 K N 2.183 122.605 120.400 0.037 0.000 2.205 258 K HA 0.140 4.465 4.320 0.009 0.000 0.279 258 K C -0.288 176.310 176.600 -0.003 0.000 1.027 258 K CA -0.266 56.029 56.287 0.015 0.000 0.932 258 K CB 0.801 33.312 32.500 0.018 0.000 1.032 258 K HN -0.022 nan 8.250 nan 0.000 0.466 259 D N 2.431 122.825 120.400 -0.012 0.000 2.339 259 D HA 0.152 4.798 4.640 0.009 0.000 0.241 259 D C -0.291 175.999 176.300 -0.017 0.000 1.183 259 D CA -0.191 53.798 54.000 -0.018 0.000 0.859 259 D CB 0.867 41.654 40.800 -0.023 0.000 1.067 259 D HN 0.001 nan 8.370 nan 0.000 0.484 260 V N 3.188 123.091 119.914 -0.019 0.000 2.581 260 V HA 0.514 4.640 4.120 0.009 0.000 0.303 260 V C 0.411 176.499 176.094 -0.011 0.000 1.041 260 V CA -0.859 61.434 62.300 -0.012 0.000 0.907 260 V CB 1.808 33.623 31.823 -0.014 0.000 0.994 260 V HN 0.321 nan 8.190 nan 0.000 0.442 261 I N 4.708 125.281 120.570 0.005 0.000 2.436 261 I HA 0.529 4.704 4.170 0.009 0.000 0.289 261 I C -0.846 175.292 176.117 0.034 0.000 1.010 261 I CA -0.384 60.924 61.300 0.013 0.000 1.098 261 I CB 1.995 40.006 38.000 0.017 0.000 1.266 261 I HN 0.417 nan 8.210 nan 0.000 0.434 262 I N 6.725 127.324 120.570 0.047 0.000 2.355 262 I HA 0.317 4.492 4.170 0.009 0.000 0.288 262 I C -0.361 175.811 176.117 0.091 0.000 0.999 262 I CA -0.446 60.906 61.300 0.087 0.000 1.163 262 I CB 1.421 39.502 38.000 0.135 0.000 1.316 262 I HN 0.357 nan 8.210 nan 0.000 0.454 263 L N 7.158 128.429 121.223 0.080 0.000 2.449 263 L HA 0.302 4.647 4.340 0.009 0.000 0.255 263 L C -0.274 176.634 176.870 0.063 0.000 1.167 263 L CA -0.602 54.277 54.840 0.064 0.000 1.090 263 L CB 0.414 42.501 42.059 0.047 0.000 1.385 263 L HN 0.467 nan 8.230 nan 0.000 0.411 264 L N 1.885 123.151 121.223 0.071 0.000 2.416 264 L HA 0.243 4.588 4.340 0.009 0.000 0.272 264 L C -0.273 176.587 176.870 -0.016 0.000 1.161 264 L CA 0.453 55.312 54.840 0.031 0.000 0.845 264 L CB 0.990 43.044 42.059 -0.008 0.000 1.119 264 L HN 0.315 nan 8.230 nan 0.000 0.464 265 D N 2.421 122.804 120.400 -0.029 0.000 2.308 265 D HA 0.560 5.205 4.640 0.009 0.000 0.242 265 D C -0.827 175.426 176.300 -0.079 0.000 1.059 265 D CA 0.197 54.169 54.000 -0.047 0.000 0.830 265 D CB 0.918 41.704 40.800 -0.023 0.000 1.161 265 D HN 0.682 nan 8.370 nan 0.000 0.494 266 S N 2.393 118.027 115.700 -0.110 0.000 3.877 266 S HA -0.187 4.288 4.470 0.009 0.000 0.520 266 S C 0.876 175.367 174.600 -0.182 0.000 0.778 266 S CA 0.061 58.181 58.200 -0.133 0.000 1.362 266 S CB -1.493 61.646 63.200 -0.102 0.000 0.850 266 S HN 0.695 nan 8.310 nan 0.000 0.695 267 I N 1.548 121.970 120.570 -0.247 0.000 2.676 267 I HA -0.169 4.007 4.170 0.009 0.000 0.259 267 I C 2.379 178.333 176.117 -0.272 0.000 1.194 267 I CA 1.852 62.947 61.300 -0.341 0.000 1.473 267 I CB -0.024 37.651 38.000 -0.542 0.000 1.096 267 I HN 0.867 nan 8.210 nan 0.000 0.443 268 T N -1.793 112.637 114.554 -0.208 0.000 2.770 268 T HA -0.140 4.215 4.350 0.009 0.000 0.263 268 T C 2.000 176.647 174.700 -0.089 0.000 1.039 268 T CA 0.709 62.740 62.100 -0.115 0.000 1.142 268 T CB -0.450 68.364 68.868 -0.091 0.000 0.868 268 T HN 0.313 nan 8.240 nan 0.000 0.435 269 R N 0.308 120.737 120.500 -0.119 0.000 2.189 269 R HA 0.182 4.527 4.340 0.009 0.000 0.218 269 R C 2.287 178.479 176.300 -0.179 0.000 1.074 269 R CA 0.660 56.674 56.100 -0.145 0.000 0.991 269 R CB -0.438 29.771 30.300 -0.151 0.000 0.883 269 R HN 0.312 nan 8.270 nan 0.000 0.457 270 L N 0.382 121.518 121.223 -0.144 0.000 2.095 270 L HA 0.068 4.414 4.340 0.009 0.000 0.204 270 L C 2.172 179.051 176.870 0.014 0.000 1.080 270 L CA 1.666 56.434 54.840 -0.120 0.000 0.759 270 L CB -0.516 41.456 42.059 -0.146 0.000 0.914 270 L HN 0.036 nan 8.230 nan 0.000 0.439 271 A N -0.574 122.292 122.820 0.078 0.000 1.969 271 A HA -0.148 4.178 4.320 0.009 0.000 0.218 271 A C 2.407 180.074 177.584 0.139 0.000 1.169 271 A CA 1.250 53.411 52.037 0.208 0.000 0.635 271 A CB -0.532 18.579 19.000 0.185 0.000 0.810 271 A HN 0.445 nan 8.150 nan 0.000 0.445 272 R N -0.590 119.931 120.500 0.036 0.000 2.152 272 R HA -0.101 4.244 4.340 0.009 0.000 0.232 272 R C 2.356 178.652 176.300 -0.008 0.000 1.117 272 R CA 1.089 57.193 56.100 0.007 0.000 0.981 272 R CB -0.332 29.944 30.300 -0.040 0.000 0.870 272 R HN 0.548 nan 8.270 nan 0.000 0.451 273 A N 0.075 122.859 122.820 -0.060 0.000 1.872 273 A HA -0.142 4.183 4.320 0.009 0.000 0.214 273 A C 1.727 179.295 177.584 -0.027 0.000 1.187 273 A CA 0.904 52.889 52.037 -0.086 0.000 0.614 273 A CB -0.639 18.251 19.000 -0.182 0.000 0.826 273 A HN 0.237 nan 8.150 nan 0.000 0.442 274 Y N 0.549 120.879 120.300 0.050 0.000 2.165 274 Y HA -0.242 4.311 4.550 0.005 0.000 0.286 274 Y C 2.390 178.324 175.900 0.057 0.000 1.155 274 Y CA 1.455 59.592 58.100 0.063 0.000 1.164 274 Y CB -0.665 37.837 38.460 0.071 0.000 0.978 274 Y HN 0.513 nan 8.280 nan 0.000 0.513 275 N N -0.688 118.135 118.700 0.206 0.000 2.149 275 N HA -0.186 4.560 4.740 0.009 0.000 0.188 275 N C 1.348 176.914 175.510 0.094 0.000 1.019 275 N CA 1.728 54.856 53.050 0.129 0.000 0.857 275 N CB -0.005 38.540 38.487 0.096 0.000 0.997 275 N HN 0.308 nan 8.380 nan 0.000 0.426 276 T N -0.138 114.463 114.554 0.079 0.000 2.904 276 T HA -0.025 4.331 4.350 0.009 0.000 0.267 276 T C 1.961 176.700 174.700 0.066 0.000 1.059 276 T CA 0.822 62.958 62.100 0.060 0.000 1.137 276 T CB 0.075 68.972 68.868 0.048 0.000 0.879 276 T HN 0.076 nan 8.240 nan 0.000 0.467 277 V N 0.725 120.688 119.914 0.083 0.000 2.374 277 V HA 0.090 4.216 4.120 0.009 0.000 0.241 277 V C 1.218 177.369 176.094 0.094 0.000 1.034 277 V CA 0.362 62.712 62.300 0.083 0.000 1.037 277 V CB -0.416 31.459 31.823 0.087 0.000 0.682 277 V HN 0.200 nan 8.190 nan 0.000 0.463 278 V N 4.339 124.329 119.914 0.126 0.000 2.446 278 V HA 0.173 4.298 4.120 0.009 0.000 0.276 278 V C -1.537 174.606 176.094 0.081 0.000 1.030 278 V CA -0.903 61.464 62.300 0.112 0.000 1.033 278 V CB 0.232 32.139 31.823 0.139 0.000 0.993 278 V HN 0.437 nan 8.190 nan 0.000 0.477 279 P HA 0.654 nan 4.420 nan 0.000 0.301 279 P C -0.085 177.238 177.300 0.039 0.000 1.309 279 P CA 0.193 63.321 63.100 0.047 0.000 0.782 279 P CB 0.833 32.556 31.700 0.039 0.000 1.282 285 L N -1.875 119.353 121.223 0.008 0.000 2.470 285 L HA 0.777 5.122 4.340 0.009 0.000 0.256 285 L C -0.114 176.762 176.870 0.009 0.000 1.357 285 L CA -0.322 54.525 54.840 0.011 0.000 0.902 285 L CB 0.737 42.805 42.059 0.016 0.000 1.121 285 L HN 0.076 nan 8.230 nan 0.000 0.507 286 T N 1.383 115.940 114.554 0.006 0.000 2.729 286 T HA 0.551 4.907 4.350 0.009 0.000 0.296 286 T C 1.205 175.909 174.700 0.008 0.000 0.928 286 T CA 0.568 62.671 62.100 0.005 0.000 1.045 286 T CB 1.034 69.902 68.868 0.001 0.000 0.902 286 T HN 1.068 nan 8.240 nan 0.000 0.500 287 G N 2.109 110.914 108.800 0.009 0.000 2.131 287 G HA2 0.038 4.004 3.960 0.009 0.000 0.223 287 G HA3 0.038 4.004 3.960 0.009 0.000 0.223 287 G C 0.971 175.881 174.900 0.016 0.000 0.990 287 G CA 0.218 45.326 45.100 0.013 0.000 0.671 287 G HN 1.596 nan 8.290 nan 0.000 0.521 288 G N -2.040 106.769 108.800 0.016 0.000 2.527 288 G HA2 -0.020 3.945 3.960 0.009 0.000 0.218 288 G HA3 -0.020 3.945 3.960 0.009 0.000 0.218 288 G C 1.127 176.041 174.900 0.024 0.000 1.177 288 G CA 1.263 46.374 45.100 0.018 0.000 0.695 288 G HN 2.148 nan 8.290 nan 0.000 0.517 289 V N 0.290 120.220 119.914 0.028 0.000 2.614 289 V HA 0.561 4.686 4.120 0.009 0.000 0.291 289 V C 0.509 176.622 176.094 0.031 0.000 1.049 289 V CA -0.629 61.693 62.300 0.036 0.000 1.038 289 V CB 1.629 33.478 31.823 0.044 0.000 0.980 289 V HN 0.401 nan 8.190 nan 0.000 0.481 290 D N 2.880 123.302 120.400 0.038 0.000 2.390 290 D HA 0.284 4.929 4.640 0.009 0.000 0.249 290 D C 1.071 177.388 176.300 0.029 0.000 1.144 290 D CA 0.560 54.579 54.000 0.032 0.000 0.880 290 D CB 2.052 42.877 40.800 0.040 0.000 1.182 290 D HN 0.774 nan 8.370 nan 0.000 0.451 291 A N 4.785 127.615 122.820 0.016 0.000 1.858 291 A HA -0.203 4.122 4.320 0.009 0.000 0.216 291 A C 1.526 179.115 177.584 0.008 0.000 1.190 291 A CA 0.976 53.016 52.037 0.006 0.000 0.617 291 A CB -0.342 18.656 19.000 -0.004 0.000 0.827 291 A HN 0.802 nan 8.150 nan 0.000 0.443 292 N N -0.442 118.264 118.700 0.011 0.000 3.303 292 N HA 0.375 5.120 4.740 0.009 0.000 0.304 292 N C 0.270 175.805 175.510 0.042 0.000 1.302 292 N CA 0.379 53.437 53.050 0.013 0.000 1.213 292 N CB 0.027 38.511 38.487 -0.004 0.000 1.481 292 N HN 0.406 nan 8.380 nan 0.000 0.546 293 A N 1.004 123.858 122.820 0.057 0.000 1.996 293 A HA 0.169 4.494 4.320 0.009 0.000 0.185 293 A C 1.213 178.838 177.584 0.068 0.000 1.803 293 A CA -0.172 51.912 52.037 0.078 0.000 1.335 293 A CB 0.076 19.128 19.000 0.088 0.000 1.486 293 A HN 0.368 nan 8.150 nan 0.000 0.408 294 L N 1.079 122.335 121.223 0.056 0.000 2.675 294 L HA -0.010 4.335 4.340 0.009 0.000 0.238 294 L C 2.049 178.924 176.870 0.009 0.000 1.155 294 L CA 0.716 55.578 54.840 0.037 0.000 0.881 294 L CB -0.517 41.547 42.059 0.009 0.000 1.008 294 L HN 0.660 nan 8.230 nan 0.000 0.443 295 H N 0.742 119.769 119.070 -0.072 0.000 2.333 295 H HA -0.085 4.475 4.556 0.008 0.000 0.302 295 H C 2.164 177.430 175.328 -0.103 0.000 1.075 295 H CA 1.289 57.291 56.048 -0.076 0.000 1.348 295 H CB 0.346 30.073 29.762 -0.058 0.000 1.393 295 H HN 0.298 nan 8.280 nan 0.000 0.509 296 R N 0.160 120.395 120.500 -0.442 0.000 2.070 296 R HA -0.070 4.275 4.340 0.009 0.000 0.233 296 R C -0.496 175.480 176.300 -0.539 0.000 1.137 296 R CA 1.687 57.385 56.100 -0.671 0.000 0.945 296 R CB -1.074 28.653 30.300 -0.955 0.000 0.845 296 R HN 0.474 nan 8.270 nan 0.000 0.430 297 P HA -0.105 nan 4.420 nan 0.000 0.221 297 P C 0.538 178.016 177.300 0.296 0.000 1.150 297 P CA 1.277 64.404 63.100 0.045 0.000 0.800 297 P CB 0.044 31.877 31.700 0.220 0.000 0.787 298 K N -0.229 120.276 120.400 0.175 0.000 2.211 298 K HA -0.078 4.248 4.320 0.009 0.000 0.203 298 K C 2.499 179.217 176.600 0.196 0.000 1.050 298 K CA 0.666 57.062 56.287 0.183 0.000 0.945 298 K CB -0.115 32.352 32.500 -0.055 0.000 0.732 298 K HN -0.028 nan 8.250 nan 0.000 0.451 299 R N 0.121 120.652 120.500 0.053 0.000 2.073 299 R HA -0.089 4.256 4.340 0.009 0.000 0.229 299 R C 2.078 178.476 176.300 0.164 0.000 1.120 299 R CA 0.958 57.085 56.100 0.045 0.000 0.967 299 R CB -0.267 29.959 30.300 -0.124 0.000 0.862 299 R HN 0.145 nan 8.270 nan 0.000 0.436 300 F N 0.401 120.390 119.950 0.065 0.000 2.025 300 F HA -0.324 4.208 4.527 0.007 0.000 0.297 300 F C 2.008 177.899 175.800 0.151 0.000 1.132 300 F CA 1.964 60.033 58.000 0.115 0.000 1.191 300 F CB -0.453 38.646 39.000 0.165 0.000 0.963 300 F HN 0.046 nan 8.300 nan 0.000 0.481 301 F N 0.859 121.117 119.950 0.515 0.000 2.269 301 F HA -0.016 4.516 4.527 0.008 0.000 0.301 301 F C 2.236 178.168 175.800 0.219 0.000 1.082 301 F CA 1.402 59.614 58.000 0.352 0.000 1.360 301 F CB -0.725 38.460 39.000 0.308 0.000 1.041 301 F HN 0.013 nan 8.300 nan 0.000 0.512 302 G N -0.697 108.267 108.800 0.273 0.000 2.534 302 G HA2 -0.091 3.874 3.960 0.009 0.000 0.217 302 G HA3 -0.091 3.874 3.960 0.009 0.000 0.217 302 G C 1.704 176.612 174.900 0.012 0.000 1.128 302 G CA 0.523 45.700 45.100 0.129 0.000 0.784 302 G HN 0.505 nan 8.290 nan 0.000 0.542 303 A N 0.723 123.531 122.820 -0.019 0.000 1.968 303 A HA 0.559 4.884 4.320 0.009 0.000 0.217 303 A C 1.876 179.386 177.584 -0.123 0.000 1.169 303 A CA 0.988 52.971 52.037 -0.090 0.000 0.638 303 A CB -0.422 18.492 19.000 -0.144 0.000 0.812 303 A HN 0.790 nan 8.150 nan 0.000 0.446 304 A N 1.282 124.009 122.820 -0.155 0.000 2.507 304 A HA 0.411 4.736 4.320 0.009 0.000 0.281 304 A C 0.835 178.337 177.584 -0.136 0.000 1.154 304 A CA 0.189 52.123 52.037 -0.173 0.000 0.828 304 A CB -0.492 18.345 19.000 -0.272 0.000 1.069 304 A HN 0.734 nan 8.150 nan 0.000 0.522 305 R N 1.701 122.146 120.500 -0.091 0.000 3.315 305 R HA 0.612 4.957 4.340 0.009 0.000 0.239 305 R C -0.825 175.456 176.300 -0.031 0.000 1.532 305 R CA -1.000 55.069 56.100 -0.052 0.000 1.033 305 R CB 0.833 31.104 30.300 -0.048 0.000 1.586 305 R HN 0.383 nan 8.270 nan 0.000 0.512 306 N N 0.478 119.168 118.700 -0.017 0.000 2.710 306 N HA 0.163 4.908 4.740 0.009 0.000 0.244 306 N C -1.325 174.172 175.510 -0.022 0.000 1.321 306 N CA -0.242 52.799 53.050 -0.014 0.000 0.758 306 N CB 1.574 40.065 38.487 0.005 0.000 1.284 306 N HN 0.429 nan 8.380 nan 0.000 0.530 307 V N 2.149 122.045 119.914 -0.030 0.000 2.644 307 V HA -0.065 4.060 4.120 0.009 0.000 0.305 307 V C 1.868 177.947 176.094 -0.024 0.000 1.053 307 V CA 0.684 62.966 62.300 -0.030 0.000 1.186 307 V CB 0.907 32.709 31.823 -0.035 0.000 0.895 307 V HN 0.622 nan 8.190 nan 0.000 0.490 308 E N 2.951 123.139 120.200 -0.021 0.000 2.112 308 E HA -0.141 4.214 4.350 0.009 0.000 0.190 308 E C 1.524 178.114 176.600 -0.018 0.000 0.979 308 E CA 0.862 57.251 56.400 -0.019 0.000 0.814 308 E CB 0.226 29.917 29.700 -0.016 0.000 0.762 308 E HN 0.851 nan 8.360 nan 0.000 0.460 309 E N -0.230 119.960 120.200 -0.018 0.000 2.515 309 E HA 0.088 4.444 4.350 0.009 0.000 0.201 309 E C -0.028 176.561 176.600 -0.019 0.000 1.071 309 E CA 0.647 57.036 56.400 -0.017 0.000 0.880 309 E CB 0.577 30.267 29.700 -0.016 0.000 0.828 309 E HN 0.350 nan 8.360 nan 0.000 0.540 310 G N -1.092 107.697 108.800 -0.019 0.000 3.226 310 G HA2 0.376 4.341 3.960 0.009 0.000 0.685 310 G HA3 0.376 4.341 3.960 0.009 0.000 0.685 310 G C -0.034 174.856 174.900 -0.016 0.000 1.207 310 G CA -0.543 44.547 45.100 -0.017 0.000 0.877 310 G HN 0.638 nan 8.290 nan 0.000 0.585 311 G N -0.918 107.872 108.800 -0.016 0.000 2.357 311 G HA2 0.608 4.573 3.960 0.009 0.000 0.643 311 G HA3 0.608 4.573 3.960 0.009 0.000 0.643 311 G C -0.390 174.495 174.900 -0.025 0.000 1.358 311 G CA 0.746 45.836 45.100 -0.017 0.000 0.986 311 G HN 2.641 nan 8.290 nan 0.000 0.620 312 S N -0.116 115.567 115.700 -0.029 0.000 2.652 312 S HA 0.565 5.041 4.470 0.009 0.000 0.273 312 S C -1.227 173.348 174.600 -0.042 0.000 1.172 312 S CA -0.716 57.463 58.200 -0.034 0.000 1.009 312 S CB 1.277 64.458 63.200 -0.032 0.000 1.094 312 S HN 1.485 nan 8.310 nan 0.000 0.471 313 L N 5.044 126.235 121.223 -0.054 0.000 2.298 313 L HA 0.720 5.065 4.340 0.009 0.000 0.284 313 L C -0.371 176.458 176.870 -0.068 0.000 1.013 313 L CA 0.177 54.978 54.840 -0.066 0.000 0.824 313 L CB 1.162 43.166 42.059 -0.093 0.000 1.221 313 L HN 0.954 nan 8.230 nan 0.000 0.418 314 T N 6.137 120.659 114.554 -0.055 0.000 2.906 314 T HA 0.592 4.947 4.350 0.009 0.000 0.302 314 T C -0.551 174.126 174.700 -0.038 0.000 1.002 314 T CA -0.371 61.695 62.100 -0.058 0.000 0.988 314 T CB 0.351 69.195 68.868 -0.040 0.000 0.972 314 T HN 0.398 nan 8.240 nan 0.000 0.447 315 I N 5.738 126.266 120.570 -0.070 0.000 2.354 315 I HA 0.497 4.673 4.170 0.009 0.000 0.292 315 I C -0.322 175.806 176.117 0.019 0.000 0.989 315 I CA -0.950 60.352 61.300 0.002 0.000 1.188 315 I CB 1.757 39.787 38.000 0.050 0.000 1.342 315 I HN 0.592 nan 8.210 nan 0.000 0.457 316 I N 6.388 127.002 120.570 0.072 0.000 2.405 316 I HA 0.507 4.682 4.170 0.009 0.000 0.280 316 I C 0.133 176.306 176.117 0.094 0.000 1.027 316 I CA -0.193 61.162 61.300 0.091 0.000 1.161 316 I CB 1.256 39.285 38.000 0.048 0.000 1.300 316 I HN 0.596 nan 8.210 nan 0.000 0.463 317 A N 3.759 126.661 122.820 0.138 0.000 2.311 317 A HA 0.816 5.142 4.320 0.009 0.000 0.334 317 A C 0.151 177.700 177.584 -0.059 0.000 1.139 317 A CA -0.533 51.522 52.037 0.030 0.000 0.830 317 A CB 0.951 19.958 19.000 0.012 0.000 1.234 317 A HN 0.616 nan 8.150 nan 0.000 0.483 318 T N -0.300 114.191 114.554 -0.106 0.000 2.733 318 T HA 0.616 4.972 4.350 0.009 0.000 0.294 318 T C -0.085 174.497 174.700 -0.196 0.000 0.956 318 T CA 0.087 62.105 62.100 -0.137 0.000 0.987 318 T CB 1.057 69.861 68.868 -0.106 0.000 0.920 318 T HN 1.277 nan 8.240 nan 0.000 0.470 319 A N 5.642 128.323 122.820 -0.233 0.000 2.366 319 A HA 0.578 4.903 4.320 0.009 0.000 0.322 319 A C 0.426 177.851 177.584 -0.265 0.000 1.397 319 A CA -0.890 50.995 52.037 -0.254 0.000 0.984 319 A CB -0.197 18.668 19.000 -0.225 0.000 1.149 319 A HN 0.960 nan 8.150 nan 0.000 0.540 320 L N 2.956 124.064 121.223 -0.191 0.000 2.410 320 L HA 0.377 4.723 4.340 0.009 0.000 0.273 320 L C -0.050 176.725 176.870 -0.158 0.000 1.144 320 L CA -0.049 54.695 54.840 -0.160 0.000 0.863 320 L CB 0.410 42.401 42.059 -0.114 0.000 1.140 320 L HN 0.644 nan 8.230 nan 0.000 0.463 321 I N 1.986 122.456 120.570 -0.167 0.000 3.002 321 I HA 0.351 4.527 4.170 0.009 0.000 0.310 321 I C -0.337 175.734 176.117 -0.078 0.000 1.087 321 I CA -0.026 61.195 61.300 -0.131 0.000 1.017 321 I CB 1.765 39.638 38.000 -0.213 0.000 1.226 321 I HN 0.650 nan 8.210 nan 0.000 0.443 322 D N 2.872 123.245 120.400 -0.044 0.000 2.800 322 D HA -0.161 4.484 4.640 0.009 0.000 0.232 322 D C 0.704 176.985 176.300 -0.032 0.000 1.137 322 D CA 1.188 55.170 54.000 -0.030 0.000 0.718 322 D CB -1.289 39.493 40.800 -0.029 0.000 1.084 322 D HN 0.739 nan 8.370 nan 0.000 0.432 323 T N -1.485 113.049 114.554 -0.034 0.000 3.067 323 T HA 0.265 4.620 4.350 0.009 0.000 0.261 323 T C 1.857 176.540 174.700 -0.028 0.000 1.110 323 T CA 1.232 63.310 62.100 -0.036 0.000 1.113 323 T CB 0.543 69.387 68.868 -0.041 0.000 0.917 323 T HN 0.630 nan 8.240 nan 0.000 0.499 324 G N 1.728 110.517 108.800 -0.019 0.000 2.358 324 G HA2 -0.303 3.663 3.960 0.009 0.000 0.224 324 G HA3 -0.303 3.663 3.960 0.009 0.000 0.224 324 G C 0.563 175.457 174.900 -0.010 0.000 1.073 324 G CA 0.112 45.203 45.100 -0.013 0.000 0.635 324 G HN 0.948 nan 8.290 nan 0.000 0.509 325 S N 1.140 116.832 115.700 -0.013 0.000 2.537 325 S HA 0.461 4.937 4.470 0.009 0.000 0.286 325 S C 1.158 175.758 174.600 0.001 0.000 1.299 325 S CA 0.732 58.928 58.200 -0.008 0.000 1.067 325 S CB 1.600 64.791 63.200 -0.014 0.000 0.864 325 S HN 0.590 nan 8.310 nan 0.000 0.494 326 K N 2.026 122.429 120.400 0.005 0.000 2.147 326 K HA -0.096 4.229 4.320 0.009 0.000 0.205 326 K C 2.042 178.653 176.600 0.018 0.000 1.049 326 K CA 1.401 57.695 56.287 0.012 0.000 0.936 326 K CB -0.250 32.256 32.500 0.010 0.000 0.722 326 K HN 0.651 nan 8.250 nan 0.000 0.446 327 M N 1.155 120.764 119.600 0.015 0.000 2.067 327 M HA -0.205 4.280 4.480 0.009 0.000 0.260 327 M C 1.326 177.644 176.300 0.029 0.000 1.069 327 M CA 1.724 57.036 55.300 0.021 0.000 1.117 327 M CB -0.089 32.520 32.600 0.016 0.000 1.334 327 M HN 0.133 nan 8.290 nan 0.000 0.407 328 D N -0.172 120.239 120.400 0.017 0.000 2.263 328 D HA -0.170 4.475 4.640 0.009 0.000 0.208 328 D C 1.714 178.041 176.300 0.045 0.000 0.971 328 D CA 1.151 55.161 54.000 0.017 0.000 0.867 328 D CB -0.167 40.626 40.800 -0.011 0.000 0.929 328 D HN 0.546 nan 8.370 nan 0.000 0.492 329 E N 0.174 120.403 120.200 0.047 0.000 2.072 329 E HA -0.098 4.257 4.350 0.009 0.000 0.190 329 E C 2.277 178.937 176.600 0.100 0.000 0.982 329 E CA 0.456 56.901 56.400 0.076 0.000 0.803 329 E CB 0.337 30.069 29.700 0.053 0.000 0.755 329 E HN 0.075 nan 8.360 nan 0.000 0.453 330 V N 1.269 121.225 119.914 0.070 0.000 2.548 330 V HA -0.209 3.916 4.120 0.009 0.000 0.249 330 V C 2.152 178.294 176.094 0.079 0.000 1.055 330 V CA 1.153 63.487 62.300 0.057 0.000 1.065 330 V CB -0.375 31.470 31.823 0.036 0.000 0.681 330 V HN 0.258 nan 8.190 nan 0.000 0.462 331 I N -0.682 119.957 120.570 0.115 0.000 2.286 331 I HA -0.275 3.900 4.170 0.009 0.000 0.248 331 I C 2.454 178.742 176.117 0.286 0.000 1.115 331 I CA 1.934 63.344 61.300 0.183 0.000 1.392 331 I CB -0.465 37.627 38.000 0.154 0.000 1.065 331 I HN 0.361 nan 8.210 nan 0.000 0.418 332 Y N 1.740 122.095 120.300 0.092 0.000 2.242 332 Y HA -0.228 4.327 4.550 0.008 0.000 0.291 332 Y C 2.500 178.450 175.900 0.084 0.000 1.137 332 Y CA 1.513 59.661 58.100 0.081 0.000 1.181 332 Y CB -0.383 38.084 38.460 0.012 0.000 0.989 332 Y HN 0.170 nan 8.280 nan 0.000 0.527 333 E N 0.246 120.384 120.200 -0.105 0.000 2.171 333 E HA -0.236 4.119 4.350 0.009 0.000 0.197 333 E C 1.678 178.161 176.600 -0.196 0.000 0.997 333 E CA 1.688 57.968 56.400 -0.200 0.000 0.810 333 E CB 0.094 29.750 29.700 -0.073 0.000 0.738 333 E HN 0.623 nan 8.360 nan 0.000 0.467 334 E N -0.367 119.755 120.200 -0.130 0.000 2.028 334 E HA -0.130 4.225 4.350 0.009 0.000 0.190 334 E C 1.973 178.392 176.600 -0.302 0.000 0.984 334 E CA 0.817 57.083 56.400 -0.224 0.000 0.800 334 E CB -0.489 29.036 29.700 -0.292 0.000 0.758 334 E HN 0.355 nan 8.360 nan 0.000 0.448 335 F N 1.732 121.571 119.950 -0.185 0.000 2.661 335 F HA 0.011 4.543 4.527 0.008 0.000 0.298 335 F C 2.211 177.876 175.800 -0.225 0.000 1.137 335 F CA 0.224 58.100 58.000 -0.207 0.000 1.454 335 F CB -0.075 38.771 39.000 -0.257 0.000 1.103 335 F HN -0.103 nan 8.300 nan 0.000 0.577 336 K N 0.787 121.052 120.400 -0.224 0.000 2.127 336 K HA -0.279 4.046 4.320 0.009 0.000 0.222 336 K C 1.857 178.412 176.600 -0.075 0.000 1.034 336 K CA 2.100 58.183 56.287 -0.340 0.000 0.955 336 K CB -1.009 31.269 32.500 -0.369 0.000 0.786 336 K HN 0.438 nan 8.250 nan 0.000 0.465 337 G N -1.327 107.451 108.800 -0.036 0.000 3.274 337 G HA2 0.009 3.975 3.960 0.009 0.000 0.250 337 G HA3 0.009 3.975 3.960 0.009 0.000 0.250 337 G C 1.124 176.065 174.900 0.067 0.000 1.024 337 G CA 0.594 45.709 45.100 0.026 0.000 0.840 337 G HN 0.470 nan 8.290 nan 0.000 0.522 338 T N -0.783 113.819 114.554 0.080 0.000 2.759 338 T HA 0.091 4.446 4.350 0.009 0.000 0.269 338 T C 1.544 176.414 174.700 0.283 0.000 1.042 338 T CA 0.842 63.033 62.100 0.151 0.000 1.140 338 T CB -0.190 68.766 68.868 0.146 0.000 0.864 338 T HN 0.266 nan 8.240 nan 0.000 0.455 339 G N 2.150 111.170 108.800 0.367 0.000 2.507 339 G HA2 0.403 4.369 3.960 0.009 0.000 0.271 339 G HA3 0.403 4.369 3.960 0.009 0.000 0.271 339 G C 0.297 175.300 174.900 0.172 0.000 1.189 339 G CA -0.679 44.680 45.100 0.431 0.000 0.859 339 G HN 0.499 nan 8.290 nan 0.000 0.542 340 N N 0.471 119.205 118.700 0.058 0.000 2.380 340 N HA 0.132 4.877 4.740 0.009 0.000 0.255 340 N C -0.096 175.342 175.510 -0.120 0.000 1.158 340 N CA -0.220 52.789 53.050 -0.069 0.000 0.878 340 N CB 0.767 39.128 38.487 -0.211 0.000 1.138 340 N HN 0.418 nan 8.380 nan 0.000 0.509 341 M N 0.457 120.049 119.600 -0.013 0.000 2.307 341 M HA 0.259 4.744 4.480 0.009 0.000 0.279 341 M C -2.200 174.120 176.300 0.034 0.000 1.080 341 M CA 0.062 55.356 55.300 -0.011 0.000 0.964 341 M CB 2.414 34.995 32.600 -0.032 0.000 1.825 341 M HN 0.012 nan 8.290 nan 0.000 0.489 342 E N 4.268 124.485 120.200 0.028 0.000 2.234 342 E HA 0.558 4.913 4.350 0.009 0.000 0.266 342 E C -1.461 175.153 176.600 0.022 0.000 0.877 342 E CA -0.826 55.592 56.400 0.031 0.000 0.758 342 E CB 3.098 32.874 29.700 0.126 0.000 1.170 342 E HN 0.512 nan 8.360 nan 0.000 0.415 343 L N 4.446 125.638 121.223 -0.051 0.000 2.485 343 L HA 0.364 4.709 4.340 0.009 0.000 0.260 343 L C -1.341 175.477 176.870 -0.088 0.000 0.998 343 L CA -0.420 54.410 54.840 -0.018 0.000 0.883 343 L CB 0.422 42.473 42.059 -0.013 0.000 1.196 343 L HN 0.718 nan 8.230 nan 0.000 0.443 344 H N 4.142 123.197 119.070 -0.024 0.000 2.505 344 H HA 0.583 5.144 4.556 0.009 0.000 0.351 344 H C -0.431 174.883 175.328 -0.022 0.000 1.151 344 H CA 0.001 56.029 56.048 -0.035 0.000 1.339 344 H CB 1.481 31.225 29.762 -0.031 0.000 1.483 344 H HN 0.460 nan 8.280 nan 0.000 0.558 345 L N 1.824 123.091 121.223 0.073 0.000 2.372 345 L HA 0.324 4.670 4.340 0.009 0.000 0.274 345 L C -0.360 176.535 176.870 0.042 0.000 0.988 345 L CA -0.643 54.226 54.840 0.048 0.000 0.833 345 L CB 1.755 43.825 42.059 0.019 0.000 1.236 345 L HN 0.526 nan 8.230 nan 0.000 0.410 346 S N 1.896 117.620 115.700 0.040 0.000 2.523 346 S HA 0.238 4.714 4.470 0.009 0.000 0.275 346 S C 0.846 175.454 174.600 0.014 0.000 1.281 346 S CA -0.490 57.722 58.200 0.021 0.000 1.050 346 S CB 1.143 64.349 63.200 0.009 0.000 0.937 346 S HN 0.512 nan 8.310 nan 0.000 0.492 347 R N 2.083 122.587 120.500 0.006 0.000 2.547 347 R HA 0.070 4.415 4.340 0.009 0.000 0.258 347 R C 1.059 177.358 176.300 -0.002 0.000 1.115 347 R CA 0.227 56.331 56.100 0.006 0.000 1.152 347 R CB -0.259 30.041 30.300 0.001 0.000 1.221 347 R HN 0.676 nan 8.270 nan 0.000 0.539 348 K N -1.720 118.675 120.400 -0.009 0.000 2.462 348 K HA 0.128 4.453 4.320 0.009 0.000 0.201 348 K C 1.570 178.150 176.600 -0.034 0.000 1.268 348 K CA -0.105 56.170 56.287 -0.020 0.000 0.933 348 K CB 0.073 32.561 32.500 -0.019 0.000 1.162 348 K HN 0.028 nan 8.250 nan 0.000 0.527 349 I N 2.485 123.036 120.570 -0.032 0.000 2.286 349 I HA -0.121 4.055 4.170 0.009 0.000 0.245 349 I C 2.624 178.684 176.117 -0.096 0.000 1.104 349 I CA 1.335 62.604 61.300 -0.052 0.000 1.397 349 I CB -0.268 37.716 38.000 -0.027 0.000 1.072 349 I HN 0.244 nan 8.210 nan 0.000 0.417 350 A N 0.290 123.078 122.820 -0.053 0.000 2.014 350 A HA -0.211 4.115 4.320 0.009 0.000 0.218 350 A C 2.333 179.869 177.584 -0.081 0.000 1.163 350 A CA 1.407 53.412 52.037 -0.052 0.000 0.652 350 A CB -0.577 18.490 19.000 0.111 0.000 0.808 350 A HN 0.502 nan 8.150 nan 0.000 0.449 351 E N 0.232 120.406 120.200 -0.044 0.000 2.085 351 E HA -0.229 4.126 4.350 0.009 0.000 0.194 351 E C 0.581 177.134 176.600 -0.078 0.000 0.994 351 E CA 1.369 57.750 56.400 -0.033 0.000 0.801 351 E CB -0.088 29.598 29.700 -0.023 0.000 0.743 351 E HN 0.346 nan 8.360 nan 0.000 0.453 352 K N 0.584 120.911 120.400 -0.122 0.000 2.911 352 K HA 0.154 4.480 4.320 0.009 0.000 0.239 352 K C -0.219 176.224 176.600 -0.262 0.000 1.090 352 K CA 0.011 56.213 56.287 -0.142 0.000 1.225 352 K CB -0.108 32.329 32.500 -0.104 0.000 1.087 352 K HN 0.164 nan 8.250 nan 0.000 0.464 353 R N -1.454 118.790 120.500 -0.426 0.000 3.847 353 R HA -0.166 4.179 4.340 0.009 0.000 0.304 353 R C -0.756 174.875 176.300 -1.115 0.000 1.203 353 R CA 0.701 56.253 56.100 -0.915 0.000 0.835 353 R CB -2.092 27.992 30.300 -0.360 0.000 1.253 353 R HN -0.004 nan 8.270 nan 0.000 0.516 354 V N 1.616 121.100 119.914 -0.717 0.000 2.353 354 V HA 0.147 4.273 4.120 0.009 0.000 0.264 354 V C 0.816 176.680 176.094 -0.384 0.000 1.049 354 V CA 0.024 62.059 62.300 -0.441 0.000 0.896 354 V CB 0.627 32.329 31.823 -0.202 0.000 1.025 354 V HN 0.109 nan 8.190 nan 0.000 0.475 355 F N 4.932 124.884 119.950 0.003 0.000 2.530 355 F HA 0.188 4.720 4.527 0.009 0.000 0.292 355 F C -0.388 175.415 175.800 0.006 0.000 1.109 355 F CA -0.505 57.496 58.000 0.002 0.000 1.450 355 F CB -0.835 38.164 39.000 -0.001 0.000 1.114 355 F HN 0.420 nan 8.300 nan 0.000 0.560 356 P HA 0.035 nan 4.420 nan 0.000 0.277 356 P C -0.113 177.233 177.300 0.076 0.000 1.617 356 P CA 0.428 63.588 63.100 0.100 0.000 0.829 356 P CB -0.747 30.998 31.700 0.074 0.000 1.774 357 A N 1.385 124.253 122.820 0.081 0.000 2.897 357 A HA 0.190 4.515 4.320 0.009 0.000 0.287 357 A C 0.409 178.029 177.584 0.060 0.000 1.748 357 A CA -0.051 52.018 52.037 0.053 0.000 1.397 357 A CB -1.220 17.810 19.000 0.050 0.000 1.049 357 A HN 0.313 nan 8.150 nan 0.000 0.592 358 I N 1.074 121.685 120.570 0.068 0.000 2.404 358 I HA 0.161 4.337 4.170 0.009 0.000 0.293 358 I C 0.104 176.277 176.117 0.094 0.000 0.992 358 I CA -0.565 60.787 61.300 0.087 0.000 1.149 358 I CB 1.888 39.952 38.000 0.107 0.000 1.315 358 I HN 0.372 nan 8.210 nan 0.000 0.446 359 D N 5.735 126.187 120.400 0.086 0.000 2.934 359 D HA -0.058 4.588 4.640 0.009 0.000 0.237 359 D C 1.190 177.526 176.300 0.060 0.000 1.158 359 D CA 0.095 54.126 54.000 0.052 0.000 0.971 359 D CB 0.044 40.846 40.800 0.003 0.000 1.123 359 D HN 0.525 nan 8.370 nan 0.000 0.467 360 Y N 2.440 122.726 120.300 -0.024 0.000 2.108 360 Y HA -0.434 4.122 4.550 0.009 0.000 0.274 360 Y C 1.804 177.665 175.900 -0.065 0.000 1.229 360 Y CA 2.141 60.219 58.100 -0.036 0.000 1.129 360 Y CB -0.107 38.328 38.460 -0.041 0.000 0.946 360 Y HN 0.300 nan 8.280 nan 0.000 0.509 361 N N 0.653 119.397 118.700 0.073 0.000 2.132 361 N HA -0.221 4.525 4.740 0.009 0.000 0.191 361 N C 0.505 175.931 175.510 -0.139 0.000 1.015 361 N CA 2.060 55.094 53.050 -0.026 0.000 0.864 361 N CB -0.452 38.006 38.487 -0.050 0.000 1.006 361 N HN 0.503 nan 8.380 nan 0.000 0.430 362 R N -0.694 119.712 120.500 -0.156 0.000 2.886 362 R HA 0.440 4.786 4.340 0.009 0.000 0.306 362 R C -0.397 175.829 176.300 -0.122 0.000 1.300 362 R CA -0.344 55.652 56.100 -0.174 0.000 1.441 362 R CB -0.136 30.030 30.300 -0.222 0.000 1.328 362 R HN -0.209 nan 8.270 nan 0.000 0.629 363 S N -0.391 115.225 115.700 -0.141 0.000 2.941 363 S HA 0.316 4.792 4.470 0.009 0.000 0.251 363 S C 0.479 175.008 174.600 -0.119 0.000 1.029 363 S CA -0.418 57.748 58.200 -0.057 0.000 1.062 363 S CB 1.026 64.193 63.200 -0.055 0.000 0.977 363 S HN 0.677 nan 8.310 nan 0.000 0.552 364 G N 1.997 110.714 108.800 -0.139 0.000 2.634 364 G HA2 0.467 4.433 3.960 0.009 0.000 0.255 364 G HA3 0.467 4.433 3.960 0.009 0.000 0.255 364 G C -0.007 174.866 174.900 -0.046 0.000 1.205 364 G CA -0.162 44.864 45.100 -0.124 0.000 0.884 364 G HN 0.342 nan 8.290 nan 0.000 0.549 365 T N -1.657 112.883 114.554 -0.023 0.000 2.887 365 T HA 0.591 4.946 4.350 0.009 0.000 0.288 365 T C 0.021 174.744 174.700 0.039 0.000 1.021 365 T CA -0.906 61.192 62.100 -0.005 0.000 1.000 365 T CB 1.895 70.757 68.868 -0.010 0.000 1.034 365 T HN 0.525 nan 8.240 nan 0.000 0.467 366 R N 2.284 122.804 120.500 0.034 0.000 2.537 366 R HA 0.243 4.588 4.340 0.009 0.000 0.280 366 R C 0.231 176.683 176.300 0.253 0.000 1.058 366 R CA -0.513 55.654 56.100 0.112 0.000 1.057 366 R CB 0.222 30.580 30.300 0.098 0.000 0.973 366 R HN 0.671 nan 8.270 nan 0.000 0.438 367 K N 1.231 121.753 120.400 0.204 0.000 3.148 367 K HA -0.246 4.080 4.320 0.009 0.000 0.267 367 K C 0.107 176.802 176.600 0.158 0.000 0.996 367 K CA 1.521 57.905 56.287 0.162 0.000 0.737 367 K CB -1.651 30.917 32.500 0.113 0.000 1.308 367 K HN 0.948 nan 8.250 nan 0.000 0.470 368 E N -0.194 120.098 120.200 0.152 0.000 2.502 368 E HA -0.046 4.309 4.350 0.009 0.000 0.194 368 E C 0.784 177.438 176.600 0.090 0.000 1.062 368 E CA 0.468 56.947 56.400 0.132 0.000 0.867 368 E CB 0.148 29.915 29.700 0.113 0.000 0.888 368 E HN 0.439 nan 8.360 nan 0.000 0.510 369 E N 1.083 121.326 120.200 0.071 0.000 2.150 369 E HA -0.105 4.250 4.350 0.009 0.000 0.193 369 E C 1.777 178.392 176.600 0.025 0.000 0.985 369 E CA 1.393 57.821 56.400 0.047 0.000 0.814 369 E CB -0.064 29.655 29.700 0.031 0.000 0.752 369 E HN 0.573 nan 8.360 nan 0.000 0.466 370 L N -2.061 119.167 121.223 0.008 0.000 2.910 370 L HA 0.351 4.696 4.340 0.009 0.000 0.252 370 L C 1.170 178.035 176.870 -0.009 0.000 1.195 370 L CA -0.131 54.704 54.840 -0.009 0.000 1.003 370 L CB 0.313 42.352 42.059 -0.033 0.000 1.328 370 L HN 0.036 nan 8.230 nan 0.000 0.540 371 L N 1.217 122.451 121.223 0.019 0.000 2.513 371 L HA 0.238 4.583 4.340 0.009 0.000 0.222 371 L C 0.806 177.700 176.870 0.040 0.000 1.096 371 L CA 1.159 56.021 54.840 0.036 0.000 0.857 371 L CB 0.050 42.162 42.059 0.088 0.000 1.026 371 L HN 0.632 nan 8.230 nan 0.000 0.469 372 T N -3.391 111.187 114.554 0.040 0.000 2.905 372 T HA 0.378 4.733 4.350 0.009 0.000 0.283 372 T C 0.207 174.928 174.700 0.034 0.000 1.031 372 T CA -0.533 61.593 62.100 0.042 0.000 1.002 372 T CB 1.462 70.361 68.868 0.052 0.000 1.200 372 T HN -0.009 nan 8.240 nan 0.000 0.560 373 T N 1.934 116.509 114.554 0.036 0.000 2.899 373 T HA 0.144 4.499 4.350 0.009 0.000 0.295 373 T C 1.329 176.047 174.700 0.030 0.000 1.033 373 T CA -0.643 61.476 62.100 0.031 0.000 1.084 373 T CB 1.202 70.090 68.868 0.034 0.000 0.979 373 T HN 0.656 nan 8.240 nan 0.000 0.532 374 Q N 1.183 120.997 119.800 0.023 0.000 2.029 374 Q HA -0.157 4.189 4.340 0.009 0.000 0.209 374 Q C 0.906 176.920 176.000 0.023 0.000 0.999 374 Q CA 1.652 57.467 55.803 0.020 0.000 0.857 374 Q CB -0.245 28.502 28.738 0.015 0.000 0.926 374 Q HN 0.684 nan 8.270 nan 0.000 0.415 375 E N 0.705 120.920 120.200 0.025 0.000 1.999 375 E HA 0.011 4.366 4.350 0.009 0.000 0.296 375 E C 0.029 176.645 176.600 0.028 0.000 1.187 375 E CA 0.280 56.695 56.400 0.025 0.000 1.229 375 E CB -0.202 29.515 29.700 0.027 0.000 1.131 375 E HN 0.357 nan 8.360 nan 0.000 0.478 376 E N 1.372 121.592 120.200 0.034 0.000 2.537 376 E HA 0.056 4.412 4.350 0.009 0.000 0.191 376 E C 1.046 177.681 176.600 0.059 0.000 0.987 376 E CA 0.128 56.553 56.400 0.042 0.000 1.607 376 E CB -0.039 29.689 29.700 0.046 0.000 2.499 376 E HN 0.393 nan 8.360 nan 0.000 1.073 377 L N 1.511 122.772 121.223 0.063 0.000 2.023 377 L HA -0.168 4.177 4.340 0.009 0.000 0.205 377 L C 2.426 179.364 176.870 0.114 0.000 1.073 377 L CA 1.651 56.548 54.840 0.094 0.000 0.745 377 L CB -0.255 41.849 42.059 0.074 0.000 0.900 377 L HN 0.148 nan 8.230 nan 0.000 0.435 378 Q N 1.176 121.016 119.800 0.067 0.000 2.197 378 Q HA -0.252 4.093 4.340 0.009 0.000 0.207 378 Q C 1.736 177.791 176.000 0.092 0.000 0.984 378 Q CA 1.974 57.813 55.803 0.060 0.000 0.869 378 Q CB -0.693 28.058 28.738 0.022 0.000 0.906 378 Q HN 0.575 nan 8.270 nan 0.000 0.426 379 K N -0.357 120.088 120.400 0.074 0.000 2.186 379 K HA 0.108 4.433 4.320 0.009 0.000 0.202 379 K C 2.078 178.721 176.600 0.073 0.000 1.052 379 K CA 0.910 57.235 56.287 0.062 0.000 0.965 379 K CB -0.206 32.307 32.500 0.022 0.000 0.746 379 K HN 0.119 nan 8.250 nan 0.000 0.457 380 M N 0.045 119.705 119.600 0.101 0.000 2.175 380 M HA -0.098 4.388 4.480 0.009 0.000 0.264 380 M C 2.018 178.403 176.300 0.142 0.000 1.063 380 M CA 1.391 56.757 55.300 0.111 0.000 1.119 380 M CB -0.265 32.404 32.600 0.114 0.000 1.377 380 M HN 0.407 nan 8.290 nan 0.000 0.415 381 W N 1.253 122.558 121.300 0.009 0.000 2.407 381 W HA -0.165 4.500 4.660 0.009 0.000 0.305 381 W C 1.809 178.325 176.519 -0.004 0.000 1.196 381 W CA 1.115 58.461 57.345 0.001 0.000 1.311 381 W CB -0.115 29.340 29.460 -0.010 0.000 1.135 381 W HN 0.089 nan 8.180 nan 0.000 0.514 382 I N 0.894 121.638 120.570 0.291 0.000 2.394 382 I HA -0.258 3.918 4.170 0.009 0.000 0.251 382 I C 2.506 178.639 176.117 0.028 0.000 1.136 382 I CA 1.043 62.444 61.300 0.167 0.000 1.425 382 I CB -1.584 36.499 38.000 0.139 0.000 1.079 382 I HN 0.011 nan 8.210 nan 0.000 0.425 383 L N 0.486 121.693 121.223 -0.027 0.000 2.191 383 L HA -0.189 4.156 4.340 0.009 0.000 0.212 383 L C 2.732 179.527 176.870 -0.124 0.000 1.103 383 L CA 1.322 56.056 54.840 -0.178 0.000 0.769 383 L CB -0.225 41.725 42.059 -0.182 0.000 0.908 383 L HN 0.149 nan 8.230 nan 0.000 0.438 384 R N -0.618 119.871 120.500 -0.018 0.000 2.156 384 R HA -0.093 4.252 4.340 0.009 0.000 0.207 384 R C 2.219 178.485 176.300 -0.056 0.000 1.040 384 R CA 0.563 56.679 56.100 0.027 0.000 1.013 384 R CB 0.055 30.320 30.300 -0.058 0.000 0.931 384 R HN 0.180 nan 8.270 nan 0.000 0.465 385 K N 1.132 121.490 120.400 -0.070 0.000 2.283 385 K HA -0.066 4.260 4.320 0.009 0.000 0.202 385 K C 1.793 178.387 176.600 -0.010 0.000 1.048 385 K CA 1.215 57.488 56.287 -0.024 0.000 0.948 385 K CB 0.011 32.560 32.500 0.081 0.000 0.742 385 K HN 0.393 nan 8.250 nan 0.000 0.458 386 I N -2.457 118.077 120.570 -0.059 0.000 3.793 386 I HA 0.056 4.231 4.170 0.009 0.000 0.315 386 I C 0.805 176.762 176.117 -0.267 0.000 1.275 386 I CA 0.065 61.294 61.300 -0.119 0.000 1.214 386 I CB 0.334 38.280 38.000 -0.090 0.000 1.018 386 I HN -0.079 nan 8.210 nan 0.000 0.439 387 I N 0.407 120.853 120.570 -0.207 0.000 4.139 387 I HA 0.059 4.234 4.170 0.009 0.000 0.335 387 I C 2.081 178.135 176.117 -0.105 0.000 1.327 387 I CA 0.373 61.523 61.300 -0.250 0.000 1.112 387 I CB -1.223 36.636 38.000 -0.235 0.000 1.058 387 I HN 0.274 nan 8.210 nan 0.000 0.396 388 H N 3.958 122.948 119.070 -0.133 0.000 2.319 388 H HA -0.045 4.516 4.556 0.009 0.000 0.299 388 H C -0.734 174.541 175.328 -0.089 0.000 1.092 388 H CA 2.174 58.164 56.048 -0.098 0.000 1.302 388 H CB -0.664 29.048 29.762 -0.084 0.000 1.373 388 H HN 0.136 nan 8.280 nan 0.000 0.497 389 P HA 0.037 nan 4.420 nan 0.000 0.256 389 P C 0.669 177.897 177.300 -0.119 0.000 1.384 389 P CA 0.258 63.298 63.100 -0.100 0.000 0.879 389 P CB 0.124 31.805 31.700 -0.032 0.000 1.403 390 M N 0.203 119.712 119.600 -0.151 0.000 2.333 390 M HA 0.235 4.721 4.480 0.009 0.000 0.264 390 M C 1.499 177.745 176.300 -0.089 0.000 1.107 390 M CA 2.654 57.875 55.300 -0.131 0.000 1.092 390 M CB -1.030 31.471 32.600 -0.165 0.000 1.212 390 M HN 0.240 nan 8.290 nan 0.000 0.462 391 G N -1.913 106.833 108.800 -0.089 0.000 2.272 391 G HA2 -0.014 3.951 3.960 0.009 0.000 0.068 391 G HA3 -0.014 3.951 3.960 0.009 0.000 0.068 391 G C -0.088 174.779 174.900 -0.054 0.000 1.073 391 G CA 0.181 45.237 45.100 -0.073 0.000 1.154 391 G HN 0.439 nan 8.290 nan 0.000 0.429 392 E N -0.178 119.999 120.200 -0.038 0.000 2.587 392 E HA 0.480 4.835 4.350 0.009 0.000 0.260 392 E C 2.398 178.987 176.600 -0.019 0.000 0.928 392 E CA 0.155 56.538 56.400 -0.029 0.000 1.084 392 E CB 0.255 29.937 29.700 -0.030 0.000 2.100 392 E HN 0.442 nan 8.360 nan 0.000 0.551 393 I N 1.688 122.246 120.570 -0.021 0.000 2.226 393 I HA -0.217 3.959 4.170 0.009 0.000 0.245 393 I C 1.121 177.232 176.117 -0.010 0.000 1.100 393 I CA 1.874 63.160 61.300 -0.023 0.000 1.374 393 I CB -0.070 37.911 38.000 -0.031 0.000 1.057 393 I HN 0.113 nan 8.210 nan 0.000 0.413 394 D N 1.404 121.805 120.400 0.001 0.000 2.219 394 D HA -0.079 4.566 4.640 0.009 0.000 0.205 394 D C 2.231 178.564 176.300 0.054 0.000 0.970 394 D CA 1.232 55.248 54.000 0.028 0.000 0.851 394 D CB -0.174 40.645 40.800 0.033 0.000 0.943 394 D HN 0.512 nan 8.370 nan 0.000 0.488 395 A N 0.454 123.287 122.820 0.021 0.000 1.933 395 A HA -0.104 4.221 4.320 0.009 0.000 0.218 395 A C 1.893 179.493 177.584 0.027 0.000 1.175 395 A CA 0.964 53.008 52.037 0.011 0.000 0.628 395 A CB -0.283 18.704 19.000 -0.021 0.000 0.814 395 A HN 0.085 nan 8.150 nan 0.000 0.444 396 M N -0.010 119.601 119.600 0.018 0.000 2.633 396 M HA 0.097 4.583 4.480 0.009 0.000 0.226 396 M C 0.659 176.968 176.300 0.015 0.000 1.137 396 M CA 0.616 55.923 55.300 0.013 0.000 1.020 396 M CB -0.451 32.152 32.600 0.005 0.000 1.675 396 M HN 0.343 nan 8.290 nan 0.000 0.500 397 E N -1.882 118.341 120.200 0.039 0.000 2.434 397 E HA 0.105 4.460 4.350 0.009 0.000 0.207 397 E C 1.424 178.048 176.600 0.039 0.000 0.929 397 E CA 0.260 56.675 56.400 0.024 0.000 1.001 397 E CB 0.045 29.753 29.700 0.013 0.000 1.016 397 E HN 0.389 nan 8.360 nan 0.000 0.502 398 F N 0.655 120.576 119.950 -0.048 0.000 2.293 398 F HA 0.063 4.596 4.527 0.009 0.000 0.297 398 F C 1.597 177.358 175.800 -0.066 0.000 1.089 398 F CA 0.933 58.906 58.000 -0.045 0.000 1.377 398 F CB 0.439 39.405 39.000 -0.056 0.000 1.051 398 F HN -0.109 nan 8.300 nan 0.000 0.511 399 L N -0.041 121.252 121.223 0.117 0.000 2.965 399 L HA 0.157 4.503 4.340 0.009 0.000 0.254 399 L C 1.116 177.976 176.870 -0.017 0.000 1.220 399 L CA -0.151 54.688 54.840 -0.002 0.000 1.023 399 L CB 0.640 42.596 42.059 -0.171 0.000 1.355 399 L HN 0.209 nan 8.230 nan 0.000 0.545 400 I N 0.417 120.984 120.570 -0.004 0.000 4.244 400 I HA -0.027 4.149 4.170 0.009 0.000 0.318 400 I C 1.841 177.953 176.117 -0.009 0.000 1.282 400 I CA 0.558 61.855 61.300 -0.004 0.000 1.276 400 I CB 0.208 38.207 38.000 -0.002 0.000 1.183 400 I HN 0.429 nan 8.210 nan 0.000 0.431 401 N N 1.297 119.980 118.700 -0.029 0.000 2.207 401 N HA -0.160 4.585 4.740 0.009 0.000 0.182 401 N C 1.308 176.804 175.510 -0.023 0.000 1.020 401 N CA 0.870 53.896 53.050 -0.040 0.000 0.858 401 N CB -0.362 38.077 38.487 -0.080 0.000 0.991 401 N HN 0.156 nan 8.380 nan 0.000 0.427 402 K N 0.270 120.662 120.400 -0.013 0.000 2.288 402 K HA 0.043 4.368 4.320 0.009 0.000 0.201 402 K C 1.871 178.503 176.600 0.053 0.000 1.048 402 K CA 0.168 56.477 56.287 0.038 0.000 0.956 402 K CB -0.181 32.388 32.500 0.114 0.000 0.746 402 K HN 0.179 nan 8.250 nan 0.000 0.461 403 L N 0.874 122.117 121.223 0.034 0.000 2.240 403 L HA 0.052 4.398 4.340 0.009 0.000 0.211 403 L C 2.053 178.942 176.870 0.032 0.000 1.106 403 L CA 0.884 55.745 54.840 0.035 0.000 0.793 403 L CB -0.328 41.743 42.059 0.021 0.000 0.927 403 L HN 0.067 nan 8.230 nan 0.000 0.446 404 A N -1.361 121.472 122.820 0.022 0.000 2.119 404 A HA -0.066 4.259 4.320 0.009 0.000 0.217 404 A C 1.759 179.357 177.584 0.022 0.000 1.153 404 A CA 1.089 53.137 52.037 0.019 0.000 0.692 404 A CB -0.340 18.665 19.000 0.009 0.000 0.799 404 A HN 0.365 nan 8.150 nan 0.000 0.458 405 M N -0.158 119.459 119.600 0.027 0.000 2.249 405 M HA 0.111 4.596 4.480 0.009 0.000 0.204 405 M C 1.599 177.922 176.300 0.039 0.000 1.433 405 M CA 1.475 56.793 55.300 0.030 0.000 1.388 405 M CB -0.653 31.966 32.600 0.032 0.000 0.898 405 M HN 0.395 nan 8.290 nan 0.000 0.666 406 T N -0.965 113.619 114.554 0.050 0.000 2.689 406 T HA 0.214 4.569 4.350 0.009 0.000 0.308 406 T C 0.857 175.594 174.700 0.062 0.000 1.021 406 T CA -0.578 61.556 62.100 0.057 0.000 0.973 406 T CB 0.399 69.309 68.868 0.070 0.000 1.113 406 T HN 0.155 nan 8.240 nan 0.000 0.522 407 K N 0.544 120.983 120.400 0.065 0.000 1.992 407 K HA 0.046 4.372 4.320 0.009 0.000 0.225 407 K C 2.398 179.039 176.600 0.070 0.000 1.020 407 K CA 1.889 58.214 56.287 0.064 0.000 1.042 407 K CB -0.831 31.708 32.500 0.064 0.000 0.772 407 K HN 0.893 nan 8.250 nan 0.000 0.444 408 T N -3.431 111.168 114.554 0.076 0.000 3.048 408 T HA 0.124 4.479 4.350 0.009 0.000 0.254 408 T C 1.479 176.228 174.700 0.081 0.000 0.942 408 T CA -0.283 61.862 62.100 0.074 0.000 0.931 408 T CB -0.307 68.602 68.868 0.069 0.000 1.220 408 T HN 0.084 nan 8.240 nan 0.000 0.503 409 N N 2.684 121.439 118.700 0.092 0.000 2.085 409 N HA -0.120 4.626 4.740 0.009 0.000 0.191 409 N C 0.992 176.579 175.510 0.129 0.000 1.058 409 N CA 1.966 55.077 53.050 0.100 0.000 0.849 409 N CB -0.265 38.296 38.487 0.124 0.000 1.038 409 N HN 0.590 nan 8.380 nan 0.000 0.434 410 D N 0.167 120.702 120.400 0.225 0.000 2.346 410 D HA -0.100 4.545 4.640 0.009 0.000 0.248 410 D C 0.830 177.272 176.300 0.237 0.000 1.173 410 D CA 0.105 54.321 54.000 0.361 0.000 0.878 410 D CB -0.516 40.523 40.800 0.398 0.000 0.919 410 D HN 0.294 nan 8.370 nan 0.000 0.513 411 D N -0.244 120.259 120.400 0.173 0.000 2.221 411 D HA -0.198 4.447 4.640 0.009 0.000 0.204 411 D C -0.047 176.409 176.300 0.260 0.000 0.982 411 D CA 0.668 54.770 54.000 0.170 0.000 0.857 411 D CB 0.040 40.919 40.800 0.131 0.000 0.934 411 D HN 0.236 nan 8.370 nan 0.000 0.475 412 F N -0.338 119.634 119.950 0.037 0.000 2.815 412 F HA 0.185 4.718 4.527 0.009 0.000 0.335 412 F C 0.425 176.255 175.800 0.051 0.000 1.179 412 F CA -0.688 57.330 58.000 0.030 0.000 1.204 412 F CB 0.097 39.096 39.000 -0.001 0.000 1.050 412 F HN -0.256 nan 8.300 nan 0.000 0.510 413 F N 0.542 120.493 119.950 0.001 0.000 2.148 413 F HA 0.072 4.605 4.527 0.009 0.000 0.285 413 F C 2.482 178.218 175.800 -0.107 0.000 1.092 413 F CA 1.730 59.710 58.000 -0.033 0.000 1.218 413 F CB -0.500 38.505 39.000 0.009 0.000 1.059 413 F HN 0.113 nan 8.300 nan 0.000 0.490 414 E N 0.087 120.373 120.200 0.143 0.000 2.028 414 E HA -0.145 4.210 4.350 0.009 0.000 0.191 414 E C 0.514 177.073 176.600 -0.068 0.000 0.988 414 E CA 0.713 57.122 56.400 0.015 0.000 0.799 414 E CB -0.105 29.594 29.700 -0.002 0.000 0.755 414 E HN 0.194 nan 8.360 nan 0.000 0.447 415 M N 1.936 121.460 119.600 -0.128 0.000 2.557 415 M HA 0.154 4.639 4.480 0.009 0.000 0.328 415 M C -0.329 175.726 176.300 -0.408 0.000 1.423 415 M CA 0.347 55.532 55.300 -0.192 0.000 1.418 415 M CB 0.309 32.828 32.600 -0.136 0.000 1.381 415 M HN 0.177 nan 8.290 nan 0.000 0.467 416 M N 0.221 119.642 119.600 -0.298 0.000 4.125 416 M HA 0.448 4.933 4.480 0.009 0.000 0.476 416 M C -0.939 175.294 176.300 -0.111 0.000 1.980 416 M CA -0.677 54.426 55.300 -0.328 0.000 0.547 416 M CB 0.369 32.751 32.600 -0.363 0.000 1.434 416 M HN 0.177 nan 8.290 nan 0.000 0.548 417 K N 0.000 120.360 120.400 -0.066 0.000 2.780 417 K HA 0.000 4.325 4.320 0.009 0.000 0.191 417 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 417 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543