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_F DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRMXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTMLLQN IAQSIAYNHP DATA SEQUENCE DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS TFDEPASRHV QVAEMVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXVLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKMDEV IYEEFKGTGN MELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKM WILRKIIHPM GEIDAMEFLI DATA SEQUENCE NKLAMTKTND DFFEMMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 N N -0.252 118.447 118.700 -0.002 0.000 3.369 2 N HA 0.587 5.328 4.740 0.001 0.000 0.362 2 N C -0.030 175.472 175.510 -0.013 0.000 1.523 2 N CA -0.428 52.642 53.050 0.034 0.000 0.684 2 N CB 0.841 39.396 38.487 0.114 0.000 1.796 2 N HN 0.315 nan 8.380 nan 0.000 0.641 3 L N 0.233 121.462 121.223 0.010 0.000 2.388 3 L HA 0.137 4.477 4.340 0.001 0.000 0.209 3 L C 2.402 179.271 176.870 -0.002 0.000 1.061 3 L CA 0.937 55.768 54.840 -0.015 0.000 0.834 3 L CB -0.692 41.360 42.059 -0.013 0.000 1.029 3 L HN 0.680 nan 8.230 nan 0.000 0.473 4 T N -1.044 113.523 114.554 0.021 0.000 2.897 4 T HA -0.245 4.106 4.350 0.001 0.000 0.271 4 T C 1.708 176.414 174.700 0.011 0.000 1.084 4 T CA 1.981 64.093 62.100 0.021 0.000 1.123 4 T CB 0.092 68.982 68.868 0.036 0.000 0.865 4 T HN 0.408 nan 8.240 nan 0.000 0.496 5 E N -1.049 119.157 120.200 0.009 0.000 2.290 5 E HA 0.111 4.462 4.350 0.001 0.000 0.197 5 E C 1.955 178.548 176.600 -0.011 0.000 0.948 5 E CA 0.041 56.442 56.400 0.002 0.000 0.895 5 E CB -0.059 29.646 29.700 0.008 0.000 0.865 5 E HN 0.377 nan 8.360 nan 0.000 0.486 6 L N 1.671 122.880 121.223 -0.022 0.000 2.093 6 L HA -0.086 4.255 4.340 0.001 0.000 0.208 6 L C 2.141 178.993 176.870 -0.030 0.000 1.085 6 L CA 1.739 56.557 54.840 -0.036 0.000 0.755 6 L CB -0.137 41.886 42.059 -0.061 0.000 0.904 6 L HN -0.081 nan 8.230 nan 0.000 0.435 7 K N -0.752 119.633 120.400 -0.025 0.000 2.296 7 K HA -0.029 4.292 4.320 0.001 0.000 0.200 7 K C 0.982 177.570 176.600 -0.020 0.000 1.048 7 K CA 0.670 56.944 56.287 -0.023 0.000 0.966 7 K CB -0.032 32.455 32.500 -0.022 0.000 0.754 7 K HN 0.448 nan 8.250 nan 0.000 0.466 8 N N 1.634 120.324 118.700 -0.016 0.000 2.410 8 N HA -0.015 4.725 4.740 0.001 0.000 0.231 8 N C -0.985 174.517 175.510 -0.013 0.000 1.172 8 N CA 0.171 53.212 53.050 -0.014 0.000 0.849 8 N CB 0.442 38.923 38.487 -0.009 0.000 1.116 8 N HN 0.203 nan 8.380 nan 0.000 0.485 9 T N -2.125 112.420 114.554 -0.015 0.000 2.876 9 T HA 0.420 4.771 4.350 0.001 0.000 0.289 9 T C -2.876 171.816 174.700 -0.013 0.000 1.014 9 T CA -2.167 59.925 62.100 -0.013 0.000 0.986 9 T CB 2.267 71.127 68.868 -0.014 0.000 1.021 9 T HN -0.192 nan 8.240 nan 0.000 0.458 10 P HA 0.079 nan 4.420 nan 0.000 0.269 10 P C 1.258 178.553 177.300 -0.010 0.000 1.211 10 P CA -0.452 62.641 63.100 -0.011 0.000 0.781 10 P CB 0.384 32.078 31.700 -0.009 0.000 0.877 11 V N 0.650 120.559 119.914 -0.009 0.000 2.490 11 V HA -0.203 3.918 4.120 0.001 0.000 0.250 11 V C 2.384 178.476 176.094 -0.004 0.000 1.061 11 V CA 2.442 64.738 62.300 -0.006 0.000 1.064 11 V CB -1.166 30.653 31.823 -0.006 0.000 0.670 11 V HN 0.656 nan 8.190 nan 0.000 0.461 12 S N -0.668 115.029 115.700 -0.005 0.000 2.423 12 S HA -0.146 4.325 4.470 0.001 0.000 0.231 12 S C 1.718 176.316 174.600 -0.004 0.000 1.014 12 S CA 0.988 59.186 58.200 -0.003 0.000 0.965 12 S CB -0.277 62.921 63.200 -0.004 0.000 0.785 12 S HN 0.686 nan 8.310 nan 0.000 0.495 13 E N -0.085 120.112 120.200 -0.005 0.000 2.416 13 E HA 0.167 4.518 4.350 0.001 0.000 0.189 13 E C 0.754 177.350 176.600 -0.007 0.000 1.091 13 E CA 0.059 56.455 56.400 -0.006 0.000 0.889 13 E CB 0.214 29.910 29.700 -0.007 0.000 1.015 13 E HN 0.495 nan 8.360 nan 0.000 0.479 14 L N -1.251 119.969 121.223 -0.006 0.000 2.815 14 L HA 0.152 4.493 4.340 0.001 0.000 0.241 14 L C 1.807 178.676 176.870 -0.001 0.000 1.047 14 L CA 0.057 54.894 54.840 -0.006 0.000 0.939 14 L CB 0.244 42.299 42.059 -0.007 0.000 1.490 14 L HN 0.087 nan 8.230 nan 0.000 0.510 15 I N 0.320 120.891 120.570 0.001 0.000 2.361 15 I HA -0.222 3.949 4.170 0.001 0.000 0.251 15 I C 2.013 178.132 176.117 0.003 0.000 1.133 15 I CA 1.703 63.006 61.300 0.004 0.000 1.413 15 I CB -0.115 37.888 38.000 0.004 0.000 1.073 15 I HN 0.266 nan 8.210 nan 0.000 0.424 16 T N -0.278 114.277 114.554 0.001 0.000 3.046 16 T HA 0.127 4.478 4.350 0.001 0.000 0.242 16 T C 1.555 176.256 174.700 0.001 0.000 1.018 16 T CA 0.229 62.330 62.100 0.002 0.000 1.131 16 T CB 0.005 68.874 68.868 0.001 0.000 0.904 16 T HN 0.160 nan 8.240 nan 0.000 0.459 17 L N 1.627 122.850 121.223 -0.001 0.000 2.645 17 L HA 0.307 4.648 4.340 0.001 0.000 0.235 17 L C 1.107 177.976 176.870 -0.002 0.000 1.150 17 L CA -0.070 54.769 54.840 -0.001 0.000 0.911 17 L CB 0.055 42.112 42.059 -0.004 0.000 1.077 17 L HN 0.313 nan 8.230 nan 0.000 0.438 18 G N -1.278 107.522 108.800 0.000 0.000 4.637 18 G HA2 0.138 4.098 3.960 0.001 0.000 0.294 18 G HA3 0.138 4.098 3.960 0.001 0.000 0.294 18 G C 0.521 175.426 174.900 0.008 0.000 1.215 18 G CA -0.216 44.885 45.100 0.002 0.000 0.943 18 G HN 0.134 nan 8.290 nan 0.000 0.572 19 E N 0.022 120.227 120.200 0.009 0.000 2.465 19 E HA 0.008 4.359 4.350 0.001 0.000 0.209 19 E C 1.329 177.937 176.600 0.012 0.000 0.951 19 E CA -0.040 56.366 56.400 0.010 0.000 0.997 19 E CB 0.433 30.138 29.700 0.007 0.000 1.025 19 E HN 0.300 nan 8.360 nan 0.000 0.500 20 N N 1.023 119.732 118.700 0.015 0.000 2.309 20 N HA -0.053 4.688 4.740 0.001 0.000 0.182 20 N C 1.733 177.257 175.510 0.024 0.000 1.018 20 N CA 0.991 54.052 53.050 0.019 0.000 0.876 20 N CB -0.022 38.479 38.487 0.022 0.000 0.972 20 N HN 0.104 nan 8.380 nan 0.000 0.434 21 M N -0.944 118.675 119.600 0.031 0.000 2.229 21 M HA 0.110 4.590 4.480 0.001 0.000 0.264 21 M C 0.545 176.857 176.300 0.019 0.000 1.063 21 M CA 0.919 56.241 55.300 0.037 0.000 1.114 21 M CB -0.543 32.087 32.600 0.050 0.000 1.387 21 M HN 0.220 nan 8.290 nan 0.000 0.420 22 G N 1.838 110.647 108.800 0.014 0.000 2.859 22 G HA2 0.034 3.995 3.960 0.001 0.000 0.251 22 G HA3 0.034 3.995 3.960 0.001 0.000 0.251 22 G C -1.302 173.602 174.900 0.007 0.000 0.978 22 G CA -0.781 44.324 45.100 0.008 0.000 1.270 22 G HN 0.237 nan 8.290 nan 0.000 0.601 23 L N 0.575 121.803 121.223 0.008 0.000 2.408 23 L HA 0.605 4.945 4.340 0.001 0.000 0.268 23 L C 1.061 177.937 176.870 0.009 0.000 0.986 23 L CA -0.790 54.056 54.840 0.009 0.000 0.820 23 L CB 1.754 43.820 42.059 0.011 0.000 1.303 23 L HN 0.451 nan 8.230 nan 0.000 0.411 24 E N 1.537 121.742 120.200 0.009 0.000 2.179 24 E HA 0.096 4.447 4.350 0.001 0.000 0.236 24 E C -0.179 176.428 176.600 0.010 0.000 0.843 24 E CA 0.390 56.795 56.400 0.009 0.000 1.245 24 E CB 0.235 29.941 29.700 0.009 0.000 1.113 24 E HN 0.676 nan 8.360 nan 0.000 0.548 25 N N 0.899 119.606 118.700 0.012 0.000 2.442 25 N HA 0.223 4.963 4.740 0.001 0.000 0.274 25 N C -0.486 175.034 175.510 0.017 0.000 1.002 25 N CA -0.152 52.906 53.050 0.013 0.000 0.910 25 N CB 1.597 40.090 38.487 0.011 0.000 1.244 25 N HN 0.274 nan 8.380 nan 0.000 0.492 26 L N -2.109 119.124 121.223 0.018 0.000 3.447 26 L HA 0.547 4.888 4.340 0.001 0.000 0.353 26 L C 0.813 177.694 176.870 0.019 0.000 1.338 26 L CA -0.609 54.245 54.840 0.023 0.000 0.899 26 L CB 0.257 42.335 42.059 0.031 0.000 1.332 26 L HN 0.373 nan 8.230 nan 0.000 0.608 27 A N 0.622 123.450 122.820 0.013 0.000 2.016 27 A HA 0.139 4.460 4.320 0.001 0.000 0.217 27 A C 2.031 179.620 177.584 0.009 0.000 1.162 27 A CA 0.676 52.719 52.037 0.010 0.000 0.662 27 A CB -0.181 18.823 19.000 0.007 0.000 0.812 27 A HN 0.535 nan 8.150 nan 0.000 0.450 28 R N -1.194 119.312 120.500 0.010 0.000 2.391 28 R HA 0.319 4.659 4.340 0.001 0.000 0.249 28 R C 0.082 176.389 176.300 0.011 0.000 0.957 28 R CA -0.147 55.958 56.100 0.008 0.000 1.093 28 R CB -0.119 30.185 30.300 0.008 0.000 1.156 28 R HN 0.470 nan 8.270 nan 0.000 0.526 29 M N 0.724 120.334 119.600 0.016 0.000 2.409 29 M HA 0.254 4.734 4.480 0.001 0.000 0.329 29 M C -0.029 176.282 176.300 0.018 0.000 1.180 29 M CA -0.616 54.698 55.300 0.023 0.000 1.053 29 M CB 1.355 33.977 32.600 0.037 0.000 1.586 29 M HN -0.093 nan 8.290 nan 0.000 0.461 30 R N 2.203 122.713 120.500 0.017 0.000 2.489 30 R HA -0.001 4.340 4.340 0.001 0.000 0.287 30 R C 1.089 177.399 176.300 0.016 0.000 1.053 30 R CA 0.243 56.349 56.100 0.009 0.000 1.036 30 R CB 0.566 30.866 30.300 0.001 0.000 0.966 30 R HN 0.673 nan 8.270 nan 0.000 0.432 31 K N 2.590 122.995 120.400 0.007 0.000 2.107 31 K HA -0.337 3.984 4.320 0.001 0.000 0.211 31 K C 1.227 177.838 176.600 0.018 0.000 1.049 31 K CA 2.036 58.328 56.287 0.008 0.000 0.927 31 K CB 0.117 32.614 32.500 -0.005 0.000 0.714 31 K HN 0.583 nan 8.250 nan 0.000 0.452 32 Q N -0.216 119.592 119.800 0.014 0.000 2.364 32 Q HA -0.123 4.218 4.340 0.001 0.000 0.207 32 Q C 1.305 177.349 176.000 0.074 0.000 0.970 32 Q CA 1.212 57.029 55.803 0.023 0.000 0.888 32 Q CB 0.192 28.926 28.738 -0.006 0.000 0.951 32 Q HN 0.409 nan 8.270 nan 0.000 0.469 33 D N 0.026 120.478 120.400 0.087 0.000 2.249 33 D HA -0.020 4.621 4.640 0.001 0.000 0.205 33 D C 1.722 178.137 176.300 0.191 0.000 0.962 33 D CA 0.652 54.755 54.000 0.172 0.000 0.860 33 D CB 0.232 41.108 40.800 0.126 0.000 0.955 33 D HN 0.289 nan 8.370 nan 0.000 0.505 34 I N 0.999 121.630 120.570 0.102 0.000 2.252 34 I HA -0.192 3.978 4.170 0.001 0.000 0.245 34 I C 2.319 178.467 176.117 0.050 0.000 1.102 34 I CA 0.769 62.108 61.300 0.066 0.000 1.385 34 I CB -0.161 37.859 38.000 0.034 0.000 1.064 34 I HN -0.103 nan 8.210 nan 0.000 0.414 35 I N 0.023 120.620 120.570 0.046 0.000 2.361 35 I HA -0.284 3.886 4.170 0.001 0.000 0.251 35 I C 2.356 178.478 176.117 0.008 0.000 1.133 35 I CA 1.364 62.666 61.300 0.002 0.000 1.413 35 I CB -0.339 37.654 38.000 -0.011 0.000 1.073 35 I HN 0.169 nan 8.210 nan 0.000 0.424 36 F N 1.452 121.373 119.950 -0.049 0.000 2.456 36 F HA 0.069 4.597 4.527 0.001 0.000 0.298 36 F C 2.253 178.109 175.800 0.093 0.000 1.104 36 F CA 0.821 58.824 58.000 0.004 0.000 1.435 36 F CB -0.054 38.998 39.000 0.086 0.000 1.078 36 F HN -0.030 nan 8.300 nan 0.000 0.546 37 A N -0.192 122.629 122.820 0.001 0.000 2.044 37 A HA 0.131 4.452 4.320 0.001 0.000 0.213 37 A C 2.137 179.695 177.584 -0.043 0.000 1.169 37 A CA 0.840 52.844 52.037 -0.055 0.000 0.724 37 A CB -0.650 18.369 19.000 0.032 0.000 0.840 37 A HN 0.409 nan 8.150 nan 0.000 0.463 38 I N -0.551 120.004 120.570 -0.026 0.000 2.296 38 I HA -0.108 4.063 4.170 0.001 0.000 0.242 38 I C 2.125 178.249 176.117 0.011 0.000 1.087 38 I CA 0.748 62.042 61.300 -0.011 0.000 1.393 38 I CB -0.208 37.776 38.000 -0.027 0.000 1.093 38 I HN 0.208 nan 8.210 nan 0.000 0.421 39 L N 0.764 121.962 121.223 -0.040 0.000 2.191 39 L HA -0.217 4.123 4.340 0.001 0.000 0.212 39 L C 2.510 179.557 176.870 0.296 0.000 1.103 39 L CA 1.267 56.114 54.840 0.011 0.000 0.769 39 L CB -0.450 41.414 42.059 -0.326 0.000 0.908 39 L HN 0.222 nan 8.230 nan 0.000 0.438 40 K N -0.150 120.403 120.400 0.256 0.000 2.062 40 K HA -0.224 4.097 4.320 0.001 0.000 0.205 40 K C 2.188 178.832 176.600 0.073 0.000 1.051 40 K CA 1.130 57.528 56.287 0.186 0.000 0.941 40 K CB 0.077 32.523 32.500 -0.090 0.000 0.719 40 K HN 0.015 nan 8.250 nan 0.000 0.440 41 Q N -0.242 119.591 119.800 0.055 0.000 2.369 41 Q HA -0.120 4.221 4.340 0.001 0.000 0.206 41 Q C 0.959 177.004 176.000 0.074 0.000 0.963 41 Q CA 1.307 57.134 55.803 0.040 0.000 0.894 41 Q CB -0.140 28.614 28.738 0.026 0.000 0.965 41 Q HN 0.415 nan 8.270 nan 0.000 0.475 42 H N -1.002 118.082 119.070 0.023 0.000 2.562 42 H HA 0.257 4.814 4.556 0.001 0.000 0.272 42 H C 1.170 176.514 175.328 0.026 0.000 1.019 42 H CA 0.726 56.788 56.048 0.023 0.000 1.160 42 H CB 0.083 29.862 29.762 0.029 0.000 1.334 42 H HN 0.299 nan 8.280 nan 0.000 0.611 43 A N 0.012 122.845 122.820 0.022 0.000 2.248 43 A HA -0.074 4.247 4.320 0.001 0.000 0.210 43 A C 1.798 179.331 177.584 -0.086 0.000 1.174 43 A CA 0.536 52.559 52.037 -0.024 0.000 0.750 43 A CB -0.185 18.800 19.000 -0.024 0.000 0.780 43 A HN 0.180 nan 8.150 nan 0.000 0.478 44 K N 0.167 120.487 120.400 -0.134 0.000 2.260 44 K HA 0.136 4.456 4.320 0.001 0.000 0.191 44 K C 0.898 177.395 176.600 -0.171 0.000 1.076 44 K CA 0.460 56.669 56.287 -0.131 0.000 1.077 44 K CB -1.080 31.353 32.500 -0.112 0.000 1.423 44 K HN 0.232 nan 8.250 nan 0.000 0.462 45 S N -1.235 114.340 115.700 -0.209 0.000 2.617 45 S HA 0.467 4.938 4.470 0.001 0.000 0.283 45 S C 0.336 174.765 174.600 -0.284 0.000 1.189 45 S CA 0.257 58.346 58.200 -0.183 0.000 1.036 45 S CB 0.795 63.928 63.200 -0.112 0.000 1.014 45 S HN 0.671 nan 8.310 nan 0.000 0.522 46 G N 2.988 111.691 108.800 -0.161 0.000 2.198 46 G HA2 -0.229 3.732 3.960 0.001 0.000 0.257 46 G HA3 -0.229 3.732 3.960 0.001 0.000 0.257 46 G C 0.072 174.933 174.900 -0.064 0.000 1.042 46 G CA 0.561 45.608 45.100 -0.089 0.000 0.791 46 G HN 0.916 nan 8.290 nan 0.000 0.502 47 E N -0.377 119.756 120.200 -0.112 0.000 2.301 47 E HA 0.270 4.620 4.350 0.001 0.000 0.195 47 E C -0.167 176.420 176.600 -0.021 0.000 1.171 47 E CA 0.044 56.425 56.400 -0.031 0.000 1.142 47 E CB 0.065 29.735 29.700 -0.050 0.000 1.218 47 E HN 0.261 nan 8.360 nan 0.000 0.448 48 D N 1.695 122.051 120.400 -0.074 0.000 2.722 48 D HA 0.142 4.783 4.640 0.001 0.000 0.239 48 D C 0.108 176.174 176.300 -0.391 0.000 1.249 48 D CA -0.334 53.543 54.000 -0.205 0.000 0.830 48 D CB 0.023 40.685 40.800 -0.230 0.000 1.025 48 D HN 0.452 nan 8.370 nan 0.000 0.486 49 I N -1.125 119.345 120.570 -0.167 0.000 2.587 49 I HA 0.155 4.325 4.170 0.001 0.000 0.284 49 I C 0.139 176.180 176.117 -0.127 0.000 1.134 49 I CA -0.316 60.898 61.300 -0.145 0.000 1.410 49 I CB -0.033 37.975 38.000 0.013 0.000 1.392 49 I HN -0.269 nan 8.210 nan 0.000 0.545 50 F N 4.307 124.282 119.950 0.041 0.000 2.284 50 F HA 0.803 5.331 4.527 0.001 0.000 0.297 50 F C 1.169 176.981 175.800 0.021 0.000 1.215 50 F CA -0.515 57.502 58.000 0.030 0.000 1.120 50 F CB 0.723 39.735 39.000 0.019 0.000 1.426 50 F HN 0.718 nan 8.300 nan 0.000 0.514 51 G N -0.103 108.848 108.800 0.251 0.000 2.404 51 G HA2 0.489 4.450 3.960 0.001 0.000 0.298 51 G HA3 0.489 4.450 3.960 0.001 0.000 0.298 51 G C -2.506 172.441 174.900 0.079 0.000 1.577 51 G CA -1.010 44.166 45.100 0.126 0.000 0.847 51 G HN 0.728 nan 8.290 nan 0.000 0.598 52 D N -1.169 119.263 120.400 0.053 0.000 2.579 52 D HA 0.887 5.528 4.640 0.001 0.000 0.257 52 D C 0.293 176.616 176.300 0.040 0.000 1.176 52 D CA -0.271 53.745 54.000 0.027 0.000 0.914 52 D CB 1.875 42.681 40.800 0.010 0.000 1.431 52 D HN 1.464 nan 8.370 nan 0.000 0.454 53 G N -1.391 107.428 108.800 0.032 0.000 2.322 53 G HA2 0.445 4.405 3.960 0.001 0.000 0.295 53 G HA3 0.445 4.405 3.960 0.001 0.000 0.295 53 G C -1.839 173.092 174.900 0.053 0.000 1.369 53 G CA -0.818 44.323 45.100 0.068 0.000 0.821 53 G HN 0.573 nan 8.290 nan 0.000 0.536 54 V N 0.597 120.570 119.914 0.098 0.000 2.439 54 V HA 0.508 4.629 4.120 0.001 0.000 0.282 54 V C 0.396 176.477 176.094 -0.022 0.000 1.039 54 V CA -0.603 61.713 62.300 0.027 0.000 0.913 54 V CB 1.356 33.186 31.823 0.013 0.000 0.983 54 V HN 0.737 nan 8.190 nan 0.000 0.460 55 L N 4.607 125.800 121.223 -0.050 0.000 2.410 55 L HA 0.351 4.691 4.340 0.001 0.000 0.273 55 L C 0.222 177.047 176.870 -0.075 0.000 1.152 55 L CA 0.807 55.615 54.840 -0.053 0.000 0.855 55 L CB 0.582 42.606 42.059 -0.058 0.000 1.129 55 L HN 0.806 nan 8.230 nan 0.000 0.463 56 E N 5.431 125.594 120.200 -0.063 0.000 2.255 56 E HA 0.363 4.714 4.350 0.001 0.000 0.256 56 E C -1.290 175.248 176.600 -0.104 0.000 0.887 56 E CA -0.574 55.778 56.400 -0.079 0.000 0.782 56 E CB 0.996 30.651 29.700 -0.076 0.000 1.214 56 E HN 0.574 nan 8.360 nan 0.000 0.417 57 I N 5.010 125.512 120.570 -0.113 0.000 2.440 57 I HA 0.298 4.468 4.170 0.001 0.000 0.294 57 I C 0.038 176.065 176.117 -0.149 0.000 0.995 57 I CA -0.575 60.632 61.300 -0.155 0.000 1.306 57 I CB 0.863 38.807 38.000 -0.094 0.000 1.407 57 I HN 0.382 nan 8.210 nan 0.000 0.501 58 L N 4.186 125.265 121.223 -0.240 0.000 2.332 58 L HA 0.315 4.656 4.340 0.001 0.000 0.269 58 L C 1.135 178.015 176.870 0.017 0.000 1.016 58 L CA -0.655 54.105 54.840 -0.133 0.000 0.809 58 L CB 1.156 43.079 42.059 -0.227 0.000 1.280 58 L HN 0.518 nan 8.230 nan 0.000 0.447 59 Q N 1.013 120.861 119.800 0.079 0.000 2.156 59 Q HA -0.271 4.070 4.340 0.001 0.000 0.211 59 Q C 1.191 177.278 176.000 0.145 0.000 0.995 59 Q CA 2.696 58.561 55.803 0.103 0.000 0.877 59 Q CB -0.117 28.683 28.738 0.103 0.000 0.920 59 Q HN 0.746 nan 8.270 nan 0.000 0.416 60 D N -1.982 118.569 120.400 0.253 0.000 2.117 60 D HA 0.009 4.650 4.640 0.001 0.000 0.197 60 D C 1.343 177.785 176.300 0.235 0.000 0.987 60 D CA 1.905 56.064 54.000 0.266 0.000 0.829 60 D CB -0.216 40.795 40.800 0.352 0.000 0.961 60 D HN 0.515 nan 8.370 nan 0.000 0.460 61 G N -0.774 108.199 108.800 0.288 0.000 2.813 61 G HA2 -0.124 3.837 3.960 0.001 0.000 0.194 61 G HA3 -0.124 3.837 3.960 0.001 0.000 0.194 61 G C 0.258 175.260 174.900 0.171 0.000 1.010 61 G CA -0.215 44.988 45.100 0.172 0.000 0.771 61 G HN 0.390 nan 8.290 nan 0.000 0.485 62 F N 1.683 121.603 119.950 -0.050 0.000 2.406 62 F HA 0.748 5.276 4.527 0.001 0.000 0.327 62 F C 0.739 176.415 175.800 -0.207 0.000 1.153 62 F CA -0.463 57.429 58.000 -0.181 0.000 1.218 62 F CB 0.983 39.868 39.000 -0.191 0.000 1.215 62 F HN 0.243 nan 8.300 nan 0.000 0.570 63 G N 0.995 109.511 108.800 -0.473 0.000 2.597 63 G HA2 0.670 4.630 3.960 0.001 0.000 0.317 63 G HA3 0.670 4.630 3.960 0.001 0.000 0.317 63 G C -2.270 172.284 174.900 -0.576 0.000 1.230 63 G CA -0.798 44.032 45.100 -0.451 0.000 0.996 63 G HN 0.599 nan 8.290 nan 0.000 0.490 64 F N -0.931 118.863 119.950 -0.260 0.000 2.596 64 F HA 0.441 4.969 4.527 0.001 0.000 0.311 64 F C -0.306 175.428 175.800 -0.110 0.000 1.116 64 F CA -0.658 57.238 58.000 -0.172 0.000 0.957 64 F CB 2.369 41.248 39.000 -0.202 0.000 1.250 64 F HN 0.161 nan 8.300 nan 0.000 0.444 65 L N 5.630 126.976 121.223 0.206 0.000 2.259 65 L HA 0.498 4.839 4.340 0.001 0.000 0.288 65 L C -0.238 176.708 176.870 0.126 0.000 1.051 65 L CA -0.670 54.242 54.840 0.120 0.000 0.824 65 L CB 0.428 42.540 42.059 0.089 0.000 1.206 65 L HN 0.437 nan 8.230 nan 0.000 0.429 66 R N 1.839 122.405 120.500 0.110 0.000 2.428 66 R HA 0.381 4.722 4.340 0.001 0.000 0.294 66 R C -0.067 176.345 176.300 0.186 0.000 1.000 66 R CA -0.555 55.622 56.100 0.128 0.000 0.960 66 R CB 1.788 32.184 30.300 0.160 0.000 1.076 66 R HN 0.597 nan 8.270 nan 0.000 0.475 67 S N 0.128 115.888 115.700 0.100 0.000 2.537 67 S HA 0.305 4.776 4.470 0.001 0.000 0.275 67 S C 1.023 175.569 174.600 -0.091 0.000 1.272 67 S CA -0.377 57.845 58.200 0.037 0.000 1.050 67 S CB 1.759 64.956 63.200 -0.005 0.000 0.961 67 S HN 0.668 nan 8.310 nan 0.000 0.496 68 A N 1.711 124.424 122.820 -0.178 0.000 2.168 68 A HA -0.002 4.319 4.320 0.001 0.000 0.215 68 A C 1.725 179.112 177.584 -0.328 0.000 1.152 68 A CA 1.149 52.877 52.037 -0.515 0.000 0.716 68 A CB -0.740 18.075 19.000 -0.309 0.000 0.794 68 A HN 0.931 nan 8.150 nan 0.000 0.465 69 D N 1.042 121.338 120.400 -0.172 0.000 2.078 69 D HA -0.150 4.490 4.640 0.001 0.000 0.193 69 D C 1.979 178.205 176.300 -0.124 0.000 0.990 69 D CA 2.062 55.992 54.000 -0.117 0.000 0.827 69 D CB -0.200 40.559 40.800 -0.068 0.000 0.975 69 D HN 0.420 nan 8.370 nan 0.000 0.451 70 S N -1.078 114.551 115.700 -0.118 0.000 2.754 70 S HA 0.180 4.651 4.470 0.001 0.000 0.223 70 S C 0.355 174.881 174.600 -0.124 0.000 0.951 70 S CA 0.324 58.465 58.200 -0.098 0.000 0.954 70 S CB -0.423 62.735 63.200 -0.070 0.000 0.780 70 S HN 0.141 nan 8.310 nan 0.000 0.509 71 S N 0.888 116.460 115.700 -0.214 0.000 3.711 71 S HA -0.200 4.271 4.470 0.001 0.000 0.374 71 S C -0.078 174.428 174.600 -0.156 0.000 0.969 71 S CA 0.638 58.679 58.200 -0.265 0.000 1.198 71 S CB -2.335 60.795 63.200 -0.116 0.000 0.903 71 S HN 0.843 nan 8.310 nan 0.000 0.493 72 Y N -4.543 115.742 120.300 -0.026 0.000 4.819 72 Y HA -0.277 4.274 4.550 0.001 0.000 0.230 72 Y C 0.664 176.524 175.900 -0.067 0.000 1.009 72 Y CA 0.638 58.715 58.100 -0.038 0.000 1.971 72 Y CB -1.987 36.459 38.460 -0.024 0.000 1.587 72 Y HN 0.623 nan 8.280 nan 0.000 0.587 73 L N 1.353 122.591 121.223 0.025 0.000 2.513 73 L HA 0.501 4.842 4.340 0.001 0.000 0.272 73 L C 0.880 177.709 176.870 -0.067 0.000 1.187 73 L CA 0.034 54.856 54.840 -0.030 0.000 0.895 73 L CB 0.487 42.515 42.059 -0.051 0.000 1.147 73 L HN 0.240 nan 8.230 nan 0.000 0.483 74 A N 4.523 127.277 122.820 -0.111 0.000 2.545 74 A HA 0.494 4.814 4.320 0.001 0.000 0.253 74 A C 0.537 178.014 177.584 -0.178 0.000 1.074 74 A CA 0.538 52.454 52.037 -0.201 0.000 0.760 74 A CB -0.907 17.946 19.000 -0.245 0.000 1.005 74 A HN 1.006 nan 8.150 nan 0.000 0.506 75 G N 2.066 110.747 108.800 -0.197 0.000 2.533 75 G HA2 0.635 4.596 3.960 0.001 0.000 0.304 75 G HA3 0.635 4.596 3.960 0.001 0.000 0.304 75 G C -1.796 173.018 174.900 -0.142 0.000 1.263 75 G CA -1.200 43.820 45.100 -0.134 0.000 0.964 75 G HN 0.366 nan 8.290 nan 0.000 0.479 76 P HA 0.003 nan 4.420 nan 0.000 0.230 76 P C 0.249 177.529 177.300 -0.033 0.000 1.158 76 P CA 0.896 63.928 63.100 -0.113 0.000 0.769 76 P CB 0.327 31.823 31.700 -0.340 0.000 0.807 77 D N -1.331 119.093 120.400 0.039 0.000 2.525 77 D HA 0.089 4.730 4.640 0.001 0.000 0.229 77 D C -0.050 176.305 176.300 0.091 0.000 1.202 77 D CA -0.401 53.674 54.000 0.125 0.000 0.828 77 D CB -0.206 40.640 40.800 0.076 0.000 1.008 77 D HN -0.020 nan 8.370 nan 0.000 0.493 78 D N 0.479 120.934 120.400 0.092 0.000 2.414 78 D HA 0.314 4.955 4.640 0.001 0.000 0.259 78 D C 0.106 176.588 176.300 0.303 0.000 1.269 78 D CA -0.198 53.877 54.000 0.125 0.000 1.028 78 D CB 1.163 41.950 40.800 -0.022 0.000 1.093 78 D HN 0.064 nan 8.370 nan 0.000 0.545 79 I N 0.525 121.301 120.570 0.344 0.000 2.418 79 I HA 0.097 4.268 4.170 0.001 0.000 0.287 79 I C -0.597 175.680 176.117 0.266 0.000 1.008 79 I CA -0.722 60.777 61.300 0.333 0.000 1.104 79 I CB 1.294 39.421 38.000 0.212 0.000 1.264 79 I HN 0.176 nan 8.210 nan 0.000 0.438 80 Y N 7.103 127.459 120.300 0.094 0.000 2.377 80 Y HA 0.499 5.050 4.550 0.001 0.000 0.330 80 Y C -0.472 175.370 175.900 -0.098 0.000 1.108 80 Y CA -0.165 57.809 58.100 -0.209 0.000 1.308 80 Y CB 0.753 39.202 38.460 -0.017 0.000 1.216 80 Y HN 0.288 nan 8.280 nan 0.000 0.518 81 V N 6.622 126.075 119.914 -0.767 0.000 2.357 81 V HA 0.225 4.346 4.120 0.001 0.000 0.281 81 V C -0.311 175.406 176.094 -0.627 0.000 1.015 81 V CA -0.849 61.167 62.300 -0.473 0.000 0.827 81 V CB 0.622 32.297 31.823 -0.248 0.000 1.018 81 V HN 0.896 nan 8.190 nan 0.000 0.432 82 S N 4.589 120.028 115.700 -0.435 0.000 2.568 82 S HA 0.213 4.684 4.470 0.001 0.000 0.282 82 S C -1.576 172.985 174.600 -0.064 0.000 1.338 82 S CA -0.651 57.442 58.200 -0.178 0.000 1.045 82 S CB 0.786 64.060 63.200 0.124 0.000 0.873 82 S HN 0.511 nan 8.310 nan 0.000 0.516 83 P HA -0.084 nan 4.420 nan 0.000 0.220 83 P C 1.280 178.584 177.300 0.006 0.000 1.144 83 P CA 1.195 64.303 63.100 0.014 0.000 0.800 83 P CB -0.184 31.544 31.700 0.045 0.000 0.772 84 S N -0.116 115.592 115.700 0.014 0.000 2.356 84 S HA -0.222 4.248 4.470 0.001 0.000 0.223 84 S C 1.885 176.470 174.600 -0.025 0.000 1.032 84 S CA 1.268 59.463 58.200 -0.008 0.000 1.005 84 S CB -0.987 62.221 63.200 0.013 0.000 0.867 84 S HN 0.376 nan 8.310 nan 0.000 0.449 85 Q N 0.236 120.071 119.800 0.058 0.000 2.230 85 Q HA 0.075 4.416 4.340 0.001 0.000 0.202 85 Q C 1.961 178.086 176.000 0.208 0.000 0.963 85 Q CA 0.665 56.600 55.803 0.220 0.000 0.866 85 Q CB -0.261 28.656 28.738 0.298 0.000 0.931 85 Q HN 0.438 nan 8.270 nan 0.000 0.452 86 I N 0.566 121.178 120.570 0.070 0.000 2.315 86 I HA -0.214 3.957 4.170 0.001 0.000 0.248 86 I C 2.333 178.465 176.117 0.025 0.000 1.117 86 I CA 1.438 62.762 61.300 0.040 0.000 1.404 86 I CB -0.683 37.313 38.000 -0.007 0.000 1.071 86 I HN 0.209 nan 8.210 nan 0.000 0.419 87 R N 0.666 121.158 120.500 -0.014 0.000 2.090 87 R HA -0.007 4.334 4.340 0.001 0.000 0.219 87 R C 2.529 178.768 176.300 -0.102 0.000 1.100 87 R CA 0.407 56.481 56.100 -0.044 0.000 0.991 87 R CB -0.023 30.250 30.300 -0.045 0.000 0.893 87 R HN 0.070 nan 8.270 nan 0.000 0.443 88 R N -0.352 120.020 120.500 -0.213 0.000 2.083 88 R HA -0.132 4.209 4.340 0.001 0.000 0.237 88 R C 0.959 176.974 176.300 -0.475 0.000 1.137 88 R CA 1.829 57.660 56.100 -0.449 0.000 0.951 88 R CB -0.140 29.684 30.300 -0.792 0.000 0.851 88 R HN 0.230 nan 8.270 nan 0.000 0.434 89 F N -0.054 119.890 119.950 -0.010 0.000 2.693 89 F HA 0.227 4.755 4.527 0.001 0.000 0.303 89 F C 0.301 176.094 175.800 -0.012 0.000 1.097 89 F CA -0.146 57.848 58.000 -0.010 0.000 1.330 89 F CB -0.548 38.444 39.000 -0.013 0.000 1.067 89 F HN 0.134 nan 8.300 nan 0.000 0.565 90 N N 1.918 120.670 118.700 0.088 0.000 2.608 90 N HA -0.197 4.544 4.740 0.001 0.000 0.273 90 N C -1.014 174.533 175.510 0.062 0.000 1.133 90 N CA -0.240 52.840 53.050 0.051 0.000 0.726 90 N CB -0.660 37.845 38.487 0.031 0.000 0.890 90 N HN 0.245 nan 8.380 nan 0.000 0.548 91 L N 1.418 122.677 121.223 0.060 0.000 2.309 91 L HA 0.493 4.833 4.340 0.001 0.000 0.282 91 L C 0.707 177.582 176.870 0.009 0.000 1.036 91 L CA -0.669 54.194 54.840 0.038 0.000 0.806 91 L CB 1.551 43.635 42.059 0.041 0.000 1.220 91 L HN 0.271 nan 8.230 nan 0.000 0.429 92 R N 0.292 120.792 120.500 -0.000 0.000 2.604 92 R HA 0.229 4.570 4.340 0.001 0.000 0.287 92 R C -0.042 176.246 176.300 -0.021 0.000 0.970 92 R CA -0.433 55.663 56.100 -0.007 0.000 0.946 92 R CB 1.675 31.974 30.300 -0.001 0.000 1.127 92 R HN 0.529 nan 8.270 nan 0.000 0.473 93 T N 1.858 116.397 114.554 -0.025 0.000 3.416 93 T HA 0.308 4.659 4.350 0.001 0.000 0.247 93 T C 0.306 174.976 174.700 -0.050 0.000 0.973 93 T CA 1.070 63.145 62.100 -0.042 0.000 1.166 93 T CB -0.900 67.945 68.868 -0.038 0.000 1.040 93 T HN 0.745 nan 8.240 nan 0.000 0.746 94 G N 3.603 112.367 108.800 -0.059 0.000 2.519 94 G HA2 0.055 4.015 3.960 0.001 0.000 0.229 94 G HA3 0.055 4.015 3.960 0.001 0.000 0.229 94 G C -1.063 173.811 174.900 -0.044 0.000 1.333 94 G CA -0.785 44.275 45.100 -0.068 0.000 0.939 94 G HN 0.602 nan 8.290 nan 0.000 0.501 95 D N 1.003 121.372 120.400 -0.052 0.000 2.505 95 D HA 0.531 5.172 4.640 0.001 0.000 0.249 95 D C 0.048 176.288 176.300 -0.099 0.000 1.082 95 D CA -0.072 53.889 54.000 -0.065 0.000 0.839 95 D CB 1.697 42.462 40.800 -0.059 0.000 1.317 95 D HN -0.002 nan 8.370 nan 0.000 0.497 96 T N 2.308 116.759 114.554 -0.170 0.000 2.738 96 T HA 0.365 4.715 4.350 0.001 0.000 0.294 96 T C 0.626 175.146 174.700 -0.299 0.000 0.914 96 T CA -0.155 61.810 62.100 -0.225 0.000 1.052 96 T CB -0.197 68.475 68.868 -0.326 0.000 0.897 96 T HN 0.180 nan 8.240 nan 0.000 0.522 97 I N 2.729 123.193 120.570 -0.177 0.000 2.354 97 I HA 0.298 4.469 4.170 0.001 0.000 0.286 97 I C 0.416 176.457 176.117 -0.125 0.000 1.007 97 I CA -0.487 60.710 61.300 -0.171 0.000 1.167 97 I CB 1.580 39.499 38.000 -0.135 0.000 1.320 97 I HN 0.453 nan 8.210 nan 0.000 0.458 98 S N 4.476 120.086 115.700 -0.150 0.000 2.457 98 S HA 0.893 5.364 4.470 0.001 0.000 0.289 98 S C -0.169 174.356 174.600 -0.126 0.000 1.163 98 S CA -0.279 57.854 58.200 -0.112 0.000 1.078 98 S CB 0.931 64.056 63.200 -0.125 0.000 0.987 98 S HN 0.885 nan 8.310 nan 0.000 0.482 99 G N 3.454 112.228 108.800 -0.043 0.000 2.466 99 G HA2 0.358 4.319 3.960 0.001 0.000 0.291 99 G HA3 0.358 4.319 3.960 0.001 0.000 0.291 99 G C -1.701 173.355 174.900 0.261 0.000 1.460 99 G CA -1.025 44.091 45.100 0.026 0.000 0.791 99 G HN 0.812 nan 8.290 nan 0.000 0.505 100 K N -0.862 119.775 120.400 0.396 0.000 2.258 100 K HA 0.640 4.961 4.320 0.001 0.000 0.264 100 K C -0.008 176.708 176.600 0.194 0.000 1.007 100 K CA -0.240 56.257 56.287 0.350 0.000 0.941 100 K CB 1.207 33.873 32.500 0.276 0.000 0.966 100 K HN 0.695 nan 8.250 nan 0.000 0.480 101 I N -2.670 118.000 120.570 0.168 0.000 3.322 101 I HA 0.597 4.768 4.170 0.001 0.000 0.313 101 I C -1.096 175.128 176.117 0.178 0.000 1.129 101 I CA -1.468 59.946 61.300 0.189 0.000 0.963 101 I CB 2.036 40.184 38.000 0.246 0.000 1.273 101 I HN 0.823 nan 8.210 nan 0.000 0.473 102 R N 0.037 120.654 120.500 0.195 0.000 2.725 102 R HA 0.794 5.135 4.340 0.001 0.000 0.277 102 R C -3.157 173.163 176.300 0.034 0.000 0.987 102 R CA -1.731 54.440 56.100 0.118 0.000 0.901 102 R CB 1.395 31.732 30.300 0.061 0.000 1.207 102 R HN 0.339 nan 8.270 nan 0.000 0.463 103 P HA 0.165 nan 4.420 nan 0.000 0.272 103 P C -2.413 174.602 177.300 -0.474 0.000 1.240 103 P CA -1.171 61.534 63.100 -0.658 0.000 0.791 103 P CB 0.037 31.502 31.700 -0.392 0.000 0.978 104 P HA 0.136 nan 4.420 nan 0.000 0.272 104 P C -0.175 177.016 177.300 -0.182 0.000 1.223 104 P CA 0.190 63.129 63.100 -0.269 0.000 0.784 104 P CB 1.337 32.915 31.700 -0.204 0.000 0.923 105 K N 0.489 120.815 120.400 -0.124 0.000 4.259 105 K HA 0.202 4.522 4.320 0.001 0.000 0.182 105 K C 0.222 176.773 176.600 -0.081 0.000 1.151 105 K CA -0.188 56.043 56.287 -0.093 0.000 1.809 105 K CB 0.049 32.506 32.500 -0.072 0.000 2.506 105 K HN 0.446 nan 8.250 nan 0.000 0.516 106 E N 0.189 120.346 120.200 -0.073 0.000 2.171 106 E HA 0.261 4.612 4.350 0.001 0.000 0.271 106 E C 0.333 176.887 176.600 -0.076 0.000 0.916 106 E CA 0.022 56.383 56.400 -0.065 0.000 0.774 106 E CB 1.545 31.213 29.700 -0.052 0.000 1.128 106 E HN 0.732 nan 8.360 nan 0.000 0.403 107 G N 3.873 112.629 108.800 -0.073 0.000 3.548 107 G HA2 -0.377 3.583 3.960 0.001 0.000 0.224 107 G HA3 -0.377 3.583 3.960 0.001 0.000 0.224 107 G C 0.182 175.012 174.900 -0.117 0.000 1.351 107 G CA 0.661 45.711 45.100 -0.085 0.000 0.905 107 G HN 0.646 nan 8.290 nan 0.000 0.561 108 E N 1.374 121.492 120.200 -0.138 0.000 2.452 108 E HA 0.451 4.802 4.350 0.001 0.000 0.261 108 E C 0.805 177.296 176.600 -0.181 0.000 0.987 108 E CA 0.204 56.496 56.400 -0.180 0.000 0.926 108 E CB 0.595 30.187 29.700 -0.180 0.000 0.934 108 E HN 0.618 nan 8.360 nan 0.000 0.452 109 R N 1.680 121.976 120.500 -0.340 0.000 2.404 109 R HA 0.133 4.474 4.340 0.001 0.000 0.237 109 R C -0.356 175.793 176.300 -0.251 0.000 0.907 109 R CA -0.019 55.862 56.100 -0.364 0.000 1.063 109 R CB 0.409 30.356 30.300 -0.589 0.000 1.134 109 R HN 0.531 nan 8.270 nan 0.000 0.529 110 Y N -0.966 119.477 120.300 0.238 0.000 2.549 110 Y HA 0.389 4.939 4.550 0.001 0.000 0.339 110 Y C 0.135 176.278 175.900 0.405 0.000 1.053 110 Y CA -1.816 56.533 58.100 0.415 0.000 1.105 110 Y CB 0.544 39.280 38.460 0.459 0.000 1.258 110 Y HN -0.244 nan 8.280 nan 0.000 0.478 111 F N 1.031 121.252 119.950 0.452 0.000 2.459 111 F HA 0.519 5.047 4.527 0.001 0.000 0.346 111 F C 0.513 176.490 175.800 0.295 0.000 1.128 111 F CA -0.324 57.859 58.000 0.305 0.000 1.268 111 F CB 0.661 39.819 39.000 0.263 0.000 1.161 111 F HN 0.529 nan 8.300 nan 0.000 0.583 112 A N 3.628 126.664 122.820 0.360 0.000 2.365 112 A HA 0.620 4.941 4.320 0.001 0.000 0.318 112 A C -1.223 176.506 177.584 0.241 0.000 1.091 112 A CA -0.762 51.461 52.037 0.310 0.000 0.763 112 A CB 1.262 20.425 19.000 0.272 0.000 1.248 112 A HN 0.810 nan 8.150 nan 0.000 0.442 113 L N 2.652 123.994 121.223 0.199 0.000 2.367 113 L HA 0.302 4.643 4.340 0.001 0.000 0.275 113 L C 0.361 177.307 176.870 0.127 0.000 1.129 113 L CA -0.220 54.705 54.840 0.142 0.000 0.839 113 L CB 0.588 42.697 42.059 0.084 0.000 1.133 113 L HN 0.879 nan 8.230 nan 0.000 0.453 114 L N 3.390 124.682 121.223 0.115 0.000 2.255 114 L HA 0.214 4.554 4.340 0.001 0.000 0.196 114 L C 0.605 177.531 176.870 0.093 0.000 1.202 114 L CA 0.298 55.202 54.840 0.107 0.000 0.819 114 L CB -0.166 41.952 42.059 0.100 0.000 1.006 114 L HN 0.506 nan 8.230 nan 0.000 0.480 115 K N 0.762 121.207 120.400 0.074 0.000 2.185 115 K HA 0.383 4.704 4.320 0.001 0.000 0.269 115 K C -1.168 175.398 176.600 -0.057 0.000 0.987 115 K CA -0.470 55.839 56.287 0.037 0.000 0.865 115 K CB 1.637 34.178 32.500 0.067 0.000 1.090 115 K HN -0.116 nan 8.250 nan 0.000 0.450 116 V N 4.597 124.370 119.914 -0.235 0.000 2.530 116 V HA 0.086 4.207 4.120 0.001 0.000 0.282 116 V C 0.274 176.226 176.094 -0.237 0.000 1.048 116 V CA -0.232 61.854 62.300 -0.356 0.000 0.997 116 V CB 1.189 32.524 31.823 -0.813 0.000 0.987 116 V HN 0.873 nan 8.190 nan 0.000 0.477 117 N N 1.651 120.239 118.700 -0.188 0.000 2.297 117 N HA 0.141 4.881 4.740 0.001 0.000 0.208 117 N C -0.091 175.324 175.510 -0.158 0.000 1.176 117 N CA -0.015 52.944 53.050 -0.152 0.000 0.882 117 N CB 0.767 39.156 38.487 -0.162 0.000 1.134 117 N HN 0.602 nan 8.380 nan 0.000 0.489 118 E N 0.887 120.976 120.200 -0.184 0.000 2.265 118 E HA 0.325 4.676 4.350 0.001 0.000 0.262 118 E C -1.328 175.143 176.600 -0.215 0.000 0.889 118 E CA -0.365 55.926 56.400 -0.183 0.000 0.789 118 E CB 2.704 32.294 29.700 -0.184 0.000 1.221 118 E HN -0.212 nan 8.360 nan 0.000 0.414 119 V N 4.147 123.948 119.914 -0.189 0.000 2.376 119 V HA 0.209 4.330 4.120 0.001 0.000 0.287 119 V C 0.353 176.331 176.094 -0.194 0.000 1.015 119 V CA -0.876 61.321 62.300 -0.172 0.000 0.834 119 V CB 1.000 32.771 31.823 -0.087 0.000 1.001 119 V HN 0.672 nan 8.190 nan 0.000 0.428 120 N N 4.781 123.298 118.700 -0.305 0.000 2.721 120 N HA -0.256 4.485 4.740 0.001 0.000 0.249 120 N C 0.285 175.595 175.510 -0.334 0.000 1.072 120 N CA 1.112 53.970 53.050 -0.321 0.000 0.710 120 N CB -0.948 37.579 38.487 0.068 0.000 0.993 120 N HN 0.851 nan 8.380 nan 0.000 0.547 121 F N -3.338 116.526 119.950 -0.143 0.000 3.006 121 F HA -0.306 4.222 4.527 0.001 0.000 0.289 121 F C 1.040 176.716 175.800 -0.207 0.000 0.772 121 F CA 1.330 59.237 58.000 -0.154 0.000 1.162 121 F CB -1.592 37.334 39.000 -0.124 0.000 1.382 121 F HN 0.216 nan 8.300 nan 0.000 0.406 122 D N -0.360 119.948 120.400 -0.153 0.000 2.568 122 D HA 0.370 5.010 4.640 0.001 0.000 0.219 122 D C 0.159 176.414 176.300 -0.074 0.000 1.239 122 D CA -0.374 53.535 54.000 -0.152 0.000 1.096 122 D CB 0.596 41.216 40.800 -0.300 0.000 1.198 122 D HN -0.149 nan 8.370 nan 0.000 0.620 123 K N 1.071 121.450 120.400 -0.035 0.000 2.218 123 K HA 0.255 4.575 4.320 0.001 0.000 0.276 123 K C -2.057 174.536 176.600 -0.013 0.000 1.022 123 K CA -1.427 54.853 56.287 -0.010 0.000 0.946 123 K CB 0.368 32.879 32.500 0.019 0.000 1.000 123 K HN 0.107 nan 8.250 nan 0.000 0.468 124 P HA -0.143 nan 4.420 nan 0.000 0.229 124 P C 0.338 177.665 177.300 0.045 0.000 1.150 124 P CA 1.299 64.378 63.100 -0.035 0.000 0.765 124 P CB 0.403 32.076 31.700 -0.046 0.000 0.783 125 E N -1.815 118.427 120.200 0.070 0.000 2.756 125 E HA 0.122 4.472 4.350 0.001 0.000 0.192 125 E C 0.590 177.242 176.600 0.086 0.000 1.022 125 E CA 0.266 56.730 56.400 0.107 0.000 1.224 125 E CB -0.566 29.191 29.700 0.094 0.000 1.252 125 E HN 0.108 nan 8.360 nan 0.000 0.494 130 K N 2.988 123.359 120.400 -0.049 0.000 2.243 130 K HA 0.249 4.570 4.320 0.001 0.000 0.232 130 K C 0.175 176.757 176.600 -0.031 0.000 1.237 130 K CA -0.107 56.160 56.287 -0.033 0.000 1.161 130 K CB -0.847 31.633 32.500 -0.033 0.000 1.505 130 K HN 0.439 nan 8.250 nan 0.000 0.271 131 I N 1.616 122.181 120.570 -0.009 0.000 2.775 131 I HA -0.176 3.995 4.170 0.001 0.000 0.290 131 I C 2.012 178.161 176.117 0.053 0.000 1.203 131 I CA 0.023 61.335 61.300 0.021 0.000 1.433 131 I CB 0.315 38.342 38.000 0.045 0.000 1.354 131 I HN 0.370 nan 8.210 nan 0.000 0.579 132 L N 5.379 126.626 121.223 0.040 0.000 2.261 132 L HA -0.216 4.124 4.340 0.001 0.000 0.216 132 L C 2.025 178.920 176.870 0.042 0.000 1.114 132 L CA 1.281 56.131 54.840 0.017 0.000 0.777 132 L CB -0.278 41.768 42.059 -0.021 0.000 0.910 132 L HN 0.603 nan 8.230 nan 0.000 0.440 133 F N 1.156 121.084 119.950 -0.038 0.000 2.115 133 F HA -0.242 4.286 4.527 0.001 0.000 0.300 133 F C 1.364 177.148 175.800 -0.026 0.000 1.092 133 F CA 1.547 59.530 58.000 -0.029 0.000 1.245 133 F CB 0.137 39.124 39.000 -0.023 0.000 0.995 133 F HN 0.274 nan 8.300 nan 0.000 0.481 134 E N 0.529 120.852 120.200 0.206 0.000 2.281 134 E HA 0.319 4.670 4.350 0.001 0.000 0.266 134 E C -1.450 175.182 176.600 0.053 0.000 0.893 134 E CA -0.753 55.716 56.400 0.115 0.000 0.798 134 E CB 1.025 30.810 29.700 0.142 0.000 1.245 134 E HN 0.124 nan 8.360 nan 0.000 0.410 135 N N 1.916 120.629 118.700 0.022 0.000 3.102 135 N HA 0.500 5.241 4.740 0.001 0.000 0.299 135 N C -0.542 174.970 175.510 0.002 0.000 1.482 135 N CA -0.728 52.326 53.050 0.007 0.000 0.785 135 N CB 1.231 39.715 38.487 -0.005 0.000 1.680 135 N HN 0.374 nan 8.380 nan 0.000 0.594 136 L N 1.077 122.299 121.223 -0.002 0.000 2.276 136 L HA 0.394 4.735 4.340 0.001 0.000 0.286 136 L C 0.299 177.164 176.870 -0.008 0.000 1.061 136 L CA -0.369 54.469 54.840 -0.004 0.000 0.807 136 L CB 0.840 42.897 42.059 -0.003 0.000 1.177 136 L HN 0.575 nan 8.230 nan 0.000 0.429 137 T N 0.412 114.961 114.554 -0.009 0.000 3.053 137 T HA 0.471 4.822 4.350 0.001 0.000 0.363 137 T C -1.937 172.758 174.700 -0.008 0.000 1.239 137 T CA -1.517 60.577 62.100 -0.011 0.000 1.071 137 T CB 0.620 69.479 68.868 -0.015 0.000 1.089 137 T HN 0.307 nan 8.240 nan 0.000 0.527 138 P HA 0.345 nan 4.420 nan 0.000 0.277 138 P C 0.120 177.412 177.300 -0.015 0.000 1.276 138 P CA -0.845 62.247 63.100 -0.014 0.000 0.788 138 P CB 0.906 32.595 31.700 -0.019 0.000 1.114 139 L N 0.765 121.966 121.223 -0.037 0.000 2.485 139 L HA 0.004 4.345 4.340 0.001 0.000 0.275 139 L C 2.250 179.060 176.870 -0.100 0.000 1.207 139 L CA -0.168 54.627 54.840 -0.075 0.000 0.855 139 L CB -0.399 41.579 42.059 -0.134 0.000 1.114 139 L HN 0.630 nan 8.230 nan 0.000 0.485 140 H N 1.453 120.509 119.070 -0.023 0.000 2.489 140 H HA -0.058 4.498 4.556 0.001 0.000 0.295 140 H C 1.303 176.619 175.328 -0.021 0.000 1.082 140 H CA 0.846 56.877 56.048 -0.029 0.000 1.295 140 H CB -0.076 29.665 29.762 -0.034 0.000 1.380 140 H HN 0.653 nan 8.280 nan 0.000 0.548 141 A N 1.037 123.589 122.820 -0.447 0.000 2.426 141 A HA -0.030 4.291 4.320 0.001 0.000 0.247 141 A C 1.801 179.322 177.584 -0.105 0.000 1.389 141 A CA 0.252 52.141 52.037 -0.247 0.000 1.129 141 A CB -0.916 17.896 19.000 -0.313 0.000 0.928 141 A HN 0.681 nan 8.150 nan 0.000 0.557 142 N N 0.503 119.167 118.700 -0.061 0.000 2.131 142 N HA -0.059 4.682 4.740 0.001 0.000 0.190 142 N C 0.780 176.278 175.510 -0.021 0.000 1.055 142 N CA 1.516 54.544 53.050 -0.036 0.000 0.853 142 N CB 0.116 38.588 38.487 -0.026 0.000 1.035 142 N HN 0.486 nan 8.380 nan 0.000 0.440 143 S N -0.387 115.304 115.700 -0.015 0.000 2.704 143 S HA 0.597 5.068 4.470 0.001 0.000 0.305 143 S C -0.350 174.242 174.600 -0.014 0.000 1.107 143 S CA -0.888 57.303 58.200 -0.016 0.000 0.993 143 S CB 2.895 66.078 63.200 -0.029 0.000 1.110 143 S HN 0.324 nan 8.310 nan 0.000 0.534 144 R N 0.448 120.938 120.500 -0.017 0.000 2.673 144 R HA 0.469 4.810 4.340 0.001 0.000 0.281 144 R C -2.034 174.241 176.300 -0.042 0.000 0.991 144 R CA -0.754 55.341 56.100 -0.008 0.000 0.896 144 R CB 1.227 31.543 30.300 0.027 0.000 1.201 144 R HN 0.831 nan 8.270 nan 0.000 0.457 145 L N 4.771 125.958 121.223 -0.060 0.000 2.277 145 L HA 0.521 4.861 4.340 0.001 0.000 0.284 145 L C 0.616 177.567 176.870 0.134 0.000 1.028 145 L CA -0.583 54.205 54.840 -0.087 0.000 0.835 145 L CB 1.326 43.255 42.059 -0.216 0.000 1.215 145 L HN 0.385 nan 8.230 nan 0.000 0.425 146 R N 3.557 124.227 120.500 0.283 0.000 2.441 146 R HA 0.551 4.892 4.340 0.001 0.000 0.284 146 R C -0.353 176.035 176.300 0.146 0.000 1.070 146 R CA -0.362 55.839 56.100 0.168 0.000 1.047 146 R CB 0.840 31.211 30.300 0.118 0.000 1.016 146 R HN 0.498 nan 8.270 nan 0.000 0.477 153 S N 0.105 115.808 115.700 0.004 0.000 3.070 153 S HA 0.737 5.208 4.470 0.001 0.000 0.320 153 S C 1.352 175.950 174.600 -0.002 0.000 1.215 153 S CA 0.873 59.069 58.200 -0.005 0.000 0.956 153 S CB 1.099 64.289 63.200 -0.018 0.000 1.337 153 S HN 1.150 nan 8.310 nan 0.000 0.639 154 T N 0.163 114.714 114.554 -0.005 0.000 2.939 154 T HA 0.197 4.548 4.350 0.001 0.000 0.254 154 T C 0.647 175.350 174.700 0.006 0.000 1.041 154 T CA 0.894 62.996 62.100 0.003 0.000 1.142 154 T CB -0.411 68.458 68.868 0.002 0.000 0.874 154 T HN 0.447 nan 8.240 nan 0.000 0.452 155 E N 1.343 121.538 120.200 -0.008 0.000 2.365 155 E HA 0.055 4.406 4.350 0.001 0.000 0.188 155 E C 0.309 176.912 176.600 0.004 0.000 1.102 155 E CA 0.187 56.581 56.400 -0.011 0.000 0.927 155 E CB 0.115 29.796 29.700 -0.032 0.000 1.073 155 E HN 0.564 nan 8.360 nan 0.000 0.467 156 D N -0.709 119.699 120.400 0.012 0.000 2.407 156 D HA 0.094 4.735 4.640 0.001 0.000 0.208 156 D C 1.672 177.988 176.300 0.027 0.000 1.083 156 D CA 0.045 54.059 54.000 0.023 0.000 0.844 156 D CB 0.373 41.187 40.800 0.023 0.000 0.967 156 D HN 0.100 nan 8.370 nan 0.000 0.506 157 L N -0.143 121.096 121.223 0.027 0.000 2.083 157 L HA -0.107 4.233 4.340 0.001 0.000 0.209 157 L C 2.177 179.074 176.870 0.045 0.000 1.083 157 L CA 1.223 56.081 54.840 0.031 0.000 0.752 157 L CB -0.522 41.561 42.059 0.040 0.000 0.899 157 L HN 0.052 nan 8.230 nan 0.000 0.433 158 T N -0.238 114.347 114.554 0.052 0.000 2.788 158 T HA -0.147 4.204 4.350 0.001 0.000 0.268 158 T C 2.006 176.739 174.700 0.054 0.000 1.044 158 T CA 1.265 63.400 62.100 0.058 0.000 1.139 158 T CB -0.225 68.673 68.868 0.050 0.000 0.867 158 T HN 0.440 nan 8.240 nan 0.000 0.454 159 A N 1.392 124.241 122.820 0.049 0.000 1.929 159 A HA 0.014 4.335 4.320 0.001 0.000 0.216 159 A C 2.377 179.994 177.584 0.054 0.000 1.176 159 A CA 1.198 53.267 52.037 0.054 0.000 0.628 159 A CB -0.379 18.655 19.000 0.057 0.000 0.816 159 A HN 0.211 nan 8.150 nan 0.000 0.444 160 R N -0.604 119.922 120.500 0.043 0.000 2.092 160 R HA -0.005 4.335 4.340 0.001 0.000 0.231 160 R C 1.963 178.291 176.300 0.047 0.000 1.119 160 R CA 1.371 57.491 56.100 0.033 0.000 0.970 160 R CB -0.757 29.546 30.300 0.004 0.000 0.864 160 R HN 0.341 nan 8.270 nan 0.000 0.440 161 V N 0.509 120.459 119.914 0.060 0.000 2.358 161 V HA -0.176 3.944 4.120 0.001 0.000 0.246 161 V C 2.173 178.333 176.094 0.109 0.000 1.047 161 V CA 1.573 63.932 62.300 0.100 0.000 1.035 161 V CB -0.414 31.470 31.823 0.101 0.000 0.658 161 V HN 0.270 nan 8.190 nan 0.000 0.452 162 L N -0.241 121.029 121.223 0.078 0.000 2.131 162 L HA -0.183 4.157 4.340 0.001 0.000 0.210 162 L C 2.165 179.070 176.870 0.059 0.000 1.092 162 L CA 1.610 56.487 54.840 0.062 0.000 0.759 162 L CB -0.357 41.736 42.059 0.056 0.000 0.903 162 L HN 0.315 nan 8.230 nan 0.000 0.435 163 D N -0.552 119.891 120.400 0.071 0.000 2.178 163 D HA -0.132 4.509 4.640 0.001 0.000 0.202 163 D C 2.139 178.496 176.300 0.096 0.000 0.974 163 D CA 1.225 55.272 54.000 0.079 0.000 0.841 163 D CB 0.162 41.010 40.800 0.080 0.000 0.953 163 D HN 0.365 nan 8.370 nan 0.000 0.478 164 L N -0.483 120.811 121.223 0.118 0.000 2.286 164 L HA 0.185 4.526 4.340 0.001 0.000 0.203 164 L C 2.423 179.337 176.870 0.073 0.000 1.068 164 L CA 0.592 55.537 54.840 0.175 0.000 0.811 164 L CB -0.262 41.956 42.059 0.265 0.000 0.989 164 L HN -0.116 nan 8.230 nan 0.000 0.467 165 A N 0.085 122.904 122.820 -0.003 0.000 1.854 165 A HA -0.048 4.273 4.320 0.001 0.000 0.214 165 A C 1.222 178.673 177.584 -0.221 0.000 1.192 165 A CA 1.493 53.338 52.037 -0.320 0.000 0.611 165 A CB -0.280 18.589 19.000 -0.217 0.000 0.832 165 A HN 0.429 nan 8.150 nan 0.000 0.442 166 S N -0.774 114.876 115.700 -0.083 0.000 2.461 166 S HA 0.550 5.021 4.470 0.001 0.000 0.216 166 S C -3.343 171.257 174.600 0.001 0.000 1.201 166 S CA -1.437 56.736 58.200 -0.046 0.000 1.171 166 S CB 1.362 64.545 63.200 -0.030 0.000 1.169 166 S HN 0.062 nan 8.310 nan 0.000 0.456 167 P HA 0.461 nan 4.420 nan 0.000 0.276 167 P C -0.330 176.990 177.300 0.035 0.000 1.230 167 P CA -0.489 62.632 63.100 0.035 0.000 0.776 167 P CB 0.448 32.174 31.700 0.044 0.000 0.888 168 I N -0.041 120.550 120.570 0.034 0.000 2.562 168 I HA 0.893 5.064 4.170 0.001 0.000 0.301 168 I C 0.290 176.415 176.117 0.013 0.000 1.003 168 I CA -0.812 60.503 61.300 0.024 0.000 1.127 168 I CB 2.391 40.403 38.000 0.019 0.000 1.304 168 I HN 0.302 nan 8.210 nan 0.000 0.446 169 G N 3.358 112.164 108.800 0.009 0.000 2.818 169 G HA2 0.538 4.499 3.960 0.001 0.000 0.286 169 G HA3 0.538 4.499 3.960 0.001 0.000 0.286 169 G C -0.992 173.888 174.900 -0.033 0.000 1.364 169 G CA -1.285 43.806 45.100 -0.014 0.000 0.938 169 G HN 0.615 nan 8.290 nan 0.000 0.490 170 R N -0.092 120.376 120.500 -0.054 0.000 2.345 170 R HA 0.432 4.773 4.340 0.001 0.000 0.331 170 R C 0.636 176.920 176.300 -0.027 0.000 1.067 170 R CA 1.123 57.189 56.100 -0.056 0.000 0.962 170 R CB 0.360 30.618 30.300 -0.069 0.000 0.987 170 R HN 1.230 nan 8.270 nan 0.000 0.451 171 G N 2.708 111.487 108.800 -0.035 0.000 2.754 171 G HA2 -0.181 3.780 3.960 0.001 0.000 0.215 171 G HA3 -0.181 3.780 3.960 0.001 0.000 0.215 171 G C -0.490 174.386 174.900 -0.039 0.000 1.121 171 G CA -0.749 44.331 45.100 -0.034 0.000 0.954 171 G HN 0.528 nan 8.290 nan 0.000 0.511 172 Q N -0.686 119.065 119.800 -0.081 0.000 2.421 172 Q HA 0.471 4.812 4.340 0.001 0.000 0.280 172 Q C -0.162 175.730 176.000 -0.179 0.000 1.085 172 Q CA -1.042 54.684 55.803 -0.128 0.000 0.807 172 Q CB 2.135 30.825 28.738 -0.081 0.000 1.405 172 Q HN 0.364 nan 8.270 nan 0.000 0.419 173 R N 0.695 121.052 120.500 -0.238 0.000 2.287 173 R HA 0.327 4.668 4.340 0.001 0.000 0.327 173 R C -0.045 176.258 176.300 0.005 0.000 1.109 173 R CA -0.261 55.644 56.100 -0.325 0.000 1.013 173 R CB 0.723 30.703 30.300 -0.535 0.000 1.126 173 R HN 0.594 nan 8.270 nan 0.000 0.503 174 G N 2.524 111.391 108.800 0.112 0.000 2.353 174 G HA2 0.405 4.366 3.960 0.001 0.000 0.284 174 G HA3 0.405 4.366 3.960 0.001 0.000 0.284 174 G C -1.060 174.023 174.900 0.304 0.000 1.172 174 G CA -0.374 44.831 45.100 0.175 0.000 0.854 174 G HN 0.324 nan 8.290 nan 0.000 0.485 175 L N 3.045 124.386 121.223 0.196 0.000 2.372 175 L HA 0.547 4.888 4.340 0.001 0.000 0.274 175 L C -0.568 176.320 176.870 0.031 0.000 0.988 175 L CA -0.557 54.347 54.840 0.108 0.000 0.833 175 L CB 1.639 43.755 42.059 0.095 0.000 1.236 175 L HN 0.464 nan 8.230 nan 0.000 0.410 176 I N 6.088 126.652 120.570 -0.010 0.000 2.347 176 I HA 0.260 4.431 4.170 0.001 0.000 0.283 176 I C -0.458 175.594 176.117 -0.108 0.000 1.058 176 I CA -0.720 60.552 61.300 -0.045 0.000 1.202 176 I CB 1.273 39.262 38.000 -0.020 0.000 1.386 176 I HN 0.222 nan 8.210 nan 0.000 0.475 177 V N 6.162 125.947 119.914 -0.214 0.000 2.439 177 V HA 0.542 4.663 4.120 0.001 0.000 0.271 177 V C 0.540 176.485 176.094 -0.248 0.000 1.040 177 V CA -0.089 62.033 62.300 -0.298 0.000 1.002 177 V CB 0.589 32.024 31.823 -0.646 0.000 1.000 177 V HN 0.799 nan 8.190 nan 0.000 0.477 178 A N 8.104 130.817 122.820 -0.178 0.000 2.459 178 A HA 0.892 5.212 4.320 0.001 0.000 0.296 178 A C -2.977 174.534 177.584 -0.122 0.000 1.039 178 A CA -1.456 50.509 52.037 -0.120 0.000 0.698 178 A CB 2.206 21.159 19.000 -0.079 0.000 1.261 178 A HN 0.558 nan 8.150 nan 0.000 0.405 179 P HA 0.497 nan 4.420 nan 0.000 0.279 179 P C -2.811 174.447 177.300 -0.070 0.000 1.276 179 P CA -1.716 61.329 63.100 -0.091 0.000 0.801 179 P CB -0.358 31.298 31.700 -0.073 0.000 1.127 180 P HA 0.052 nan 4.420 nan 0.000 0.266 180 P C -0.068 177.209 177.300 -0.039 0.000 1.195 180 P CA 0.428 63.494 63.100 -0.058 0.000 0.768 180 P CB -0.072 31.591 31.700 -0.062 0.000 0.838 181 K N 0.600 120.981 120.400 -0.032 0.000 3.274 181 K HA -0.235 4.086 4.320 0.001 0.000 0.300 181 K C 0.677 177.278 176.600 0.003 0.000 1.230 181 K CA 0.844 57.122 56.287 -0.014 0.000 0.884 181 K CB -2.094 30.399 32.500 -0.013 0.000 1.242 181 K HN 0.551 nan 8.250 nan 0.000 0.467 182 A N 0.340 123.159 122.820 -0.003 0.000 2.345 182 A HA 0.466 4.787 4.320 0.001 0.000 0.225 182 A C 1.314 178.916 177.584 0.030 0.000 1.243 182 A CA 0.915 52.959 52.037 0.013 0.000 0.875 182 A CB 0.180 19.178 19.000 -0.003 0.000 0.929 182 A HN 0.890 nan 8.150 nan 0.000 0.502 183 G N 0.111 108.925 108.800 0.023 0.000 2.203 183 G HA2 -0.258 3.703 3.960 0.001 0.000 0.231 183 G HA3 -0.258 3.703 3.960 0.001 0.000 0.231 183 G C 0.716 175.622 174.900 0.009 0.000 1.058 183 G CA 0.629 45.745 45.100 0.026 0.000 0.781 183 G HN 0.559 nan 8.290 nan 0.000 0.496 184 K N -0.800 119.595 120.400 -0.007 0.000 2.076 184 K HA 0.007 4.328 4.320 0.001 0.000 0.204 184 K C 2.538 179.129 176.600 -0.015 0.000 1.051 184 K CA 1.747 58.025 56.287 -0.016 0.000 0.949 184 K CB -0.112 32.367 32.500 -0.034 0.000 0.726 184 K HN 0.318 nan 8.250 nan 0.000 0.443 185 T N 1.147 115.690 114.554 -0.018 0.000 2.732 185 T HA -0.110 4.241 4.350 0.001 0.000 0.261 185 T C 1.726 176.418 174.700 -0.014 0.000 1.040 185 T CA 1.361 63.451 62.100 -0.017 0.000 1.145 185 T CB -0.103 68.752 68.868 -0.022 0.000 0.866 185 T HN 0.213 nan 8.240 nan 0.000 0.427 186 M N 0.570 120.159 119.600 -0.019 0.000 2.296 186 M HA 0.032 4.513 4.480 0.001 0.000 0.265 186 M C 1.966 178.259 176.300 -0.012 0.000 1.064 186 M CA 0.933 56.218 55.300 -0.026 0.000 1.109 186 M CB -0.131 32.440 32.600 -0.048 0.000 1.396 186 M HN 0.184 nan 8.290 nan 0.000 0.430 187 L N 0.142 121.365 121.223 0.001 0.000 2.056 187 L HA -0.132 4.209 4.340 0.001 0.000 0.207 187 L C 1.835 178.714 176.870 0.016 0.000 1.078 187 L CA 1.807 56.656 54.840 0.014 0.000 0.749 187 L CB -0.453 41.618 42.059 0.021 0.000 0.901 187 L HN 0.290 nan 8.230 nan 0.000 0.433 188 L N -0.890 120.340 121.223 0.011 0.000 2.141 188 L HA -0.192 4.149 4.340 0.001 0.000 0.209 188 L C 2.586 179.466 176.870 0.016 0.000 1.094 188 L CA 1.155 56.005 54.840 0.017 0.000 0.763 188 L CB -0.494 41.573 42.059 0.013 0.000 0.908 188 L HN 0.420 nan 8.230 nan 0.000 0.437 189 Q N -0.673 119.131 119.800 0.007 0.000 2.230 189 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 189 Q C 1.733 177.737 176.000 0.007 0.000 0.963 189 Q CA 0.740 56.545 55.803 0.003 0.000 0.866 189 Q CB -0.085 28.647 28.738 -0.010 0.000 0.931 189 Q HN 0.420 nan 8.270 nan 0.000 0.452 190 N N 0.321 119.027 118.700 0.009 0.000 2.515 190 N HA -0.053 4.688 4.740 0.001 0.000 0.185 190 N C 0.967 176.498 175.510 0.035 0.000 1.109 190 N CA 0.604 53.664 53.050 0.016 0.000 0.903 190 N CB 0.407 38.904 38.487 0.015 0.000 0.969 190 N HN 0.229 nan 8.380 nan 0.000 0.450 191 I N -0.287 120.305 120.570 0.038 0.000 3.790 191 I HA 0.109 4.280 4.170 0.001 0.000 0.305 191 I C 2.011 178.160 176.117 0.055 0.000 1.253 191 I CA 0.290 61.621 61.300 0.052 0.000 1.355 191 I CB -1.208 36.822 38.000 0.049 0.000 1.137 191 I HN -0.104 nan 8.210 nan 0.000 0.435 192 A N 0.348 123.193 122.820 0.042 0.000 2.209 192 A HA -0.098 4.223 4.320 0.001 0.000 0.212 192 A C 2.016 179.625 177.584 0.043 0.000 1.158 192 A CA 1.037 53.098 52.037 0.040 0.000 0.742 192 A CB -0.326 18.691 19.000 0.028 0.000 0.790 192 A HN 0.519 nan 8.150 nan 0.000 0.472 193 Q N -1.874 117.952 119.800 0.044 0.000 2.350 193 Q HA 0.075 4.416 4.340 0.001 0.000 0.225 193 Q C 1.986 178.041 176.000 0.093 0.000 0.878 193 Q CA 0.686 56.517 55.803 0.047 0.000 0.935 193 Q CB 0.298 29.045 28.738 0.014 0.000 1.099 193 Q HN 0.567 nan 8.270 nan 0.000 0.527 194 S N 0.498 116.257 115.700 0.098 0.000 2.425 194 S HA -0.013 4.458 4.470 0.001 0.000 0.225 194 S C 1.820 176.499 174.600 0.133 0.000 1.024 194 S CA 0.458 58.736 58.200 0.129 0.000 0.951 194 S CB 0.177 63.440 63.200 0.106 0.000 0.796 194 S HN 0.196 nan 8.310 nan 0.000 0.498 195 I N 2.128 122.771 120.570 0.121 0.000 2.333 195 I HA 0.069 4.240 4.170 0.001 0.000 0.246 195 I C 2.690 178.874 176.117 0.112 0.000 1.106 195 I CA 1.138 62.518 61.300 0.132 0.000 1.411 195 I CB -1.767 36.294 38.000 0.102 0.000 1.082 195 I HN 0.355 nan 8.210 nan 0.000 0.420 196 A N -0.978 121.903 122.820 0.103 0.000 2.216 196 A HA -0.202 4.119 4.320 0.001 0.000 0.214 196 A C 2.049 179.724 177.584 0.151 0.000 1.160 196 A CA 1.113 53.208 52.037 0.097 0.000 0.725 196 A CB -0.539 18.504 19.000 0.071 0.000 0.784 196 A HN 0.508 nan 8.150 nan 0.000 0.472 197 Y N -0.790 119.504 120.300 -0.009 0.000 2.673 197 Y HA 0.214 4.764 4.550 0.001 0.000 0.278 197 Y C 1.586 177.443 175.900 -0.072 0.000 1.127 197 Y CA 0.758 58.839 58.100 -0.032 0.000 1.261 197 Y CB 0.236 38.680 38.460 -0.027 0.000 1.412 197 Y HN 0.227 nan 8.280 nan 0.000 0.496 198 N N -0.738 117.820 118.700 -0.237 0.000 2.405 198 N HA 0.002 4.742 4.740 0.001 0.000 0.175 198 N C -0.441 174.677 175.510 -0.654 0.000 1.051 198 N CA 0.844 53.587 53.050 -0.510 0.000 0.899 198 N CB 0.111 38.336 38.487 -0.437 0.000 1.000 198 N HN 0.361 nan 8.380 nan 0.000 0.451 199 H N -0.286 118.755 119.070 -0.050 0.000 2.439 199 H HA 0.217 4.774 4.556 0.001 0.000 0.228 199 H C -1.787 173.532 175.328 -0.016 0.000 1.423 199 H CA -1.099 54.930 56.048 -0.032 0.000 1.386 199 H CB 1.640 31.392 29.762 -0.016 0.000 1.641 199 H HN 0.114 nan 8.280 nan 0.000 0.508 200 P HA -0.077 nan 4.420 nan 0.000 0.236 200 P C 1.144 178.460 177.300 0.026 0.000 1.177 200 P CA 0.682 63.803 63.100 0.035 0.000 0.773 200 P CB 0.453 32.160 31.700 0.012 0.000 0.878 201 D N -0.468 119.953 120.400 0.036 0.000 2.224 201 D HA -0.084 4.557 4.640 0.001 0.000 0.205 201 D C 0.180 176.488 176.300 0.013 0.000 0.965 201 D CA 0.180 54.190 54.000 0.018 0.000 0.852 201 D CB -0.772 40.043 40.800 0.024 0.000 0.947 201 D HN 0.067 nan 8.370 nan 0.000 0.494 202 C N 1.499 120.819 119.300 0.033 0.000 2.601 202 C HA 0.335 4.795 4.460 0.001 0.000 0.409 202 C C 0.608 175.605 174.990 0.012 0.000 1.293 202 C CA -0.928 58.099 59.018 0.016 0.000 2.101 202 C CB 1.048 28.796 27.740 0.014 0.000 2.639 202 C HN 0.088 nan 8.230 nan 0.000 0.592 203 V N 4.873 124.789 119.914 0.004 0.000 2.461 203 V HA 0.262 4.382 4.120 0.001 0.000 0.275 203 V C 0.004 176.111 176.094 0.021 0.000 1.047 203 V CA -0.175 62.128 62.300 0.006 0.000 0.955 203 V CB 0.827 32.653 31.823 0.005 0.000 0.988 203 V HN 0.631 nan 8.190 nan 0.000 0.471 204 L N 6.943 128.182 121.223 0.027 0.000 2.307 204 L HA 0.698 5.039 4.340 0.001 0.000 0.284 204 L C -0.332 176.565 176.870 0.044 0.000 1.023 204 L CA 0.017 54.879 54.840 0.037 0.000 0.810 204 L CB 1.404 43.486 42.059 0.039 0.000 1.231 204 L HN 0.639 nan 8.230 nan 0.000 0.423 205 M N 5.513 125.145 119.600 0.054 0.000 2.263 205 M HA 0.469 4.950 4.480 0.001 0.000 0.295 205 M C -1.328 175.015 176.300 0.072 0.000 1.028 205 M CA -0.767 54.575 55.300 0.069 0.000 0.921 205 M CB 2.167 34.820 32.600 0.089 0.000 1.601 205 M HN 0.190 nan 8.290 nan 0.000 0.440 206 V N 4.294 124.246 119.914 0.064 0.000 2.357 206 V HA 0.421 4.541 4.120 0.001 0.000 0.284 206 V C -0.852 175.281 176.094 0.066 0.000 1.018 206 V CA -0.663 61.672 62.300 0.059 0.000 0.841 206 V CB 1.742 33.589 31.823 0.039 0.000 0.991 206 V HN 0.647 nan 8.190 nan 0.000 0.437 207 L N 7.410 128.681 121.223 0.080 0.000 2.295 207 L HA 0.584 4.924 4.340 0.001 0.000 0.281 207 L C -0.602 176.295 176.870 0.046 0.000 1.018 207 L CA 0.103 54.993 54.840 0.084 0.000 0.841 207 L CB 0.945 43.085 42.059 0.135 0.000 1.218 207 L HN 0.516 nan 8.230 nan 0.000 0.424 208 L N 6.309 127.551 121.223 0.032 0.000 2.275 208 L HA 0.546 4.887 4.340 0.001 0.000 0.288 208 L C -0.487 176.385 176.870 0.004 0.000 1.046 208 L CA -0.310 54.536 54.840 0.010 0.000 0.805 208 L CB 1.366 43.433 42.059 0.013 0.000 1.193 208 L HN 0.514 nan 8.230 nan 0.000 0.426 209 I N 2.887 123.430 120.570 -0.045 0.000 2.498 209 I HA 0.269 4.440 4.170 0.001 0.000 0.290 209 I C -0.055 175.957 176.117 -0.176 0.000 1.032 209 I CA -0.304 60.933 61.300 -0.105 0.000 1.073 209 I CB 1.809 39.702 38.000 -0.178 0.000 1.251 209 I HN 0.675 nan 8.210 nan 0.000 0.426 210 D N 2.805 123.084 120.400 -0.201 0.000 3.041 210 D HA -0.180 4.460 4.640 0.001 0.000 0.220 210 D C 0.228 176.561 176.300 0.056 0.000 1.157 210 D CA 0.993 54.938 54.000 -0.090 0.000 0.876 210 D CB -0.232 40.441 40.800 -0.212 0.000 1.107 210 D HN 0.630 nan 8.370 nan 0.000 0.422 211 E N 0.340 120.581 120.200 0.068 0.000 2.373 211 E HA 0.225 4.576 4.350 0.001 0.000 0.263 211 E C 0.197 176.908 176.600 0.185 0.000 1.073 211 E CA -0.188 56.257 56.400 0.074 0.000 0.894 211 E CB 0.665 30.389 29.700 0.040 0.000 1.008 211 E HN 0.099 nan 8.360 nan 0.000 0.420 212 R N 4.426 125.012 120.500 0.143 0.000 2.491 212 R HA 0.094 4.435 4.340 0.001 0.000 0.283 212 R C -1.735 174.656 176.300 0.152 0.000 1.072 212 R CA -1.234 54.997 56.100 0.219 0.000 1.048 212 R CB 0.118 30.471 30.300 0.089 0.000 0.983 212 R HN 0.515 nan 8.270 nan 0.000 0.450 213 P HA -0.252 nan 4.420 nan 0.000 0.216 213 P C 0.933 178.259 177.300 0.044 0.000 1.153 213 P CA 1.316 64.455 63.100 0.065 0.000 0.858 213 P CB 0.135 31.857 31.700 0.037 0.000 0.789 214 E N 0.341 120.571 120.200 0.051 0.000 2.204 214 E HA -0.225 4.126 4.350 0.001 0.000 0.194 214 E C 1.795 178.405 176.600 0.018 0.000 0.989 214 E CA 1.288 57.704 56.400 0.027 0.000 0.824 214 E CB -0.750 28.966 29.700 0.026 0.000 0.756 214 E HN 0.261 nan 8.360 nan 0.000 0.477 215 E N 1.025 121.240 120.200 0.024 0.000 2.158 215 E HA -0.056 4.295 4.350 0.001 0.000 0.191 215 E C 2.094 178.700 176.600 0.009 0.000 0.982 215 E CA 0.707 57.114 56.400 0.011 0.000 0.823 215 E CB 0.103 29.809 29.700 0.010 0.000 0.766 215 E HN 0.104 nan 8.360 nan 0.000 0.468 216 V N 0.296 120.220 119.914 0.016 0.000 2.287 216 V HA -0.301 3.820 4.120 0.001 0.000 0.248 216 V C 2.210 178.304 176.094 -0.001 0.000 1.053 216 V CA 2.248 64.553 62.300 0.009 0.000 1.027 216 V CB -0.876 30.954 31.823 0.010 0.000 0.646 216 V HN 0.374 nan 8.190 nan 0.000 0.447 217 T N -0.692 113.861 114.554 -0.002 0.000 2.684 217 T HA -0.252 4.099 4.350 0.001 0.000 0.267 217 T C 1.875 176.570 174.700 -0.008 0.000 1.036 217 T CA 1.798 63.893 62.100 -0.007 0.000 1.148 217 T CB -0.265 68.599 68.868 -0.007 0.000 0.863 217 T HN 0.598 nan 8.240 nan 0.000 0.436 218 E N 0.323 120.518 120.200 -0.007 0.000 2.038 218 E HA -0.202 4.149 4.350 0.001 0.000 0.195 218 E C 2.198 178.791 176.600 -0.010 0.000 1.000 218 E CA 1.357 57.751 56.400 -0.011 0.000 0.803 218 E CB -0.169 29.524 29.700 -0.012 0.000 0.750 218 E HN 0.312 nan 8.360 nan 0.000 0.448 219 M N 0.763 120.359 119.600 -0.007 0.000 2.159 219 M HA -0.177 4.304 4.480 0.001 0.000 0.263 219 M C 2.097 178.394 176.300 -0.005 0.000 1.063 219 M CA 1.668 56.965 55.300 -0.005 0.000 1.110 219 M CB -0.085 32.514 32.600 -0.001 0.000 1.374 219 M HN 0.025 nan 8.290 nan 0.000 0.411 220 Q N -0.706 119.090 119.800 -0.008 0.000 2.224 220 Q HA -0.094 4.246 4.340 0.001 0.000 0.203 220 Q C 1.799 177.792 176.000 -0.011 0.000 0.970 220 Q CA 1.390 57.186 55.803 -0.011 0.000 0.865 220 Q CB 0.109 28.837 28.738 -0.016 0.000 0.922 220 Q HN 0.489 nan 8.270 nan 0.000 0.445 221 R N -1.036 119.457 120.500 -0.012 0.000 2.280 221 R HA 0.139 4.480 4.340 0.001 0.000 0.195 221 R C 1.688 177.981 176.300 -0.012 0.000 0.935 221 R CA 0.178 56.270 56.100 -0.013 0.000 1.033 221 R CB 0.390 30.682 30.300 -0.014 0.000 0.964 221 R HN 0.253 nan 8.270 nan 0.000 0.489 222 L N 0.101 121.318 121.223 -0.011 0.000 2.200 222 L HA 0.117 4.458 4.340 0.001 0.000 0.200 222 L C 0.371 177.238 176.870 -0.005 0.000 1.072 222 L CA 0.214 55.047 54.840 -0.011 0.000 0.787 222 L CB 0.360 42.411 42.059 -0.014 0.000 0.957 222 L HN -0.117 nan 8.230 nan 0.000 0.459 223 V N 1.493 121.407 119.914 -0.001 0.000 2.479 223 V HA -0.037 4.084 4.120 0.001 0.000 0.281 223 V C 0.505 176.604 176.094 0.007 0.000 1.031 223 V CA 0.047 62.351 62.300 0.007 0.000 1.038 223 V CB 0.521 32.351 31.823 0.012 0.000 0.981 223 V HN 0.223 nan 8.190 nan 0.000 0.478 224 K N 4.405 124.812 120.400 0.011 0.000 2.737 224 K HA 0.478 4.799 4.320 0.001 0.000 0.251 224 K C 0.612 177.221 176.600 0.014 0.000 1.280 224 K CA 0.102 56.396 56.287 0.011 0.000 1.219 224 K CB 0.181 32.689 32.500 0.014 0.000 1.587 224 K HN 0.976 nan 8.250 nan 0.000 0.279 225 G N 0.433 109.240 108.800 0.013 0.000 2.510 225 G HA2 0.046 4.006 3.960 0.001 0.000 0.277 225 G HA3 0.046 4.006 3.960 0.001 0.000 0.277 225 G C -1.603 173.306 174.900 0.015 0.000 1.223 225 G CA -0.687 44.422 45.100 0.016 0.000 0.887 225 G HN 0.224 nan 8.290 nan 0.000 0.485 226 E N -0.386 119.830 120.200 0.025 0.000 2.229 226 E HA 0.524 4.875 4.350 0.001 0.000 0.283 226 E C -0.631 175.983 176.600 0.022 0.000 1.030 226 E CA -0.139 56.276 56.400 0.025 0.000 0.836 226 E CB 1.458 31.190 29.700 0.054 0.000 1.068 226 E HN 0.318 nan 8.360 nan 0.000 0.401 227 V N 5.679 125.592 119.914 -0.001 0.000 2.349 227 V HA 0.301 4.422 4.120 0.001 0.000 0.284 227 V C -0.721 175.359 176.094 -0.024 0.000 1.014 227 V CA -0.863 61.436 62.300 -0.002 0.000 0.826 227 V CB 1.401 33.219 31.823 -0.007 0.000 1.009 227 V HN 0.453 nan 8.190 nan 0.000 0.431 228 V N 4.035 123.952 119.914 0.005 0.000 2.384 228 V HA 0.899 5.019 4.120 0.001 0.000 0.287 228 V C 0.318 176.427 176.094 0.026 0.000 1.020 228 V CA -0.308 61.990 62.300 -0.003 0.000 0.850 228 V CB 1.469 33.339 31.823 0.079 0.000 0.987 228 V HN 0.948 nan 8.190 nan 0.000 0.436 229 A N 3.697 126.522 122.820 0.008 0.000 2.475 229 A HA 0.903 5.223 4.320 0.001 0.000 0.301 229 A C -0.270 177.336 177.584 0.037 0.000 1.059 229 A CA -0.520 51.532 52.037 0.026 0.000 0.710 229 A CB 2.108 21.116 19.000 0.014 0.000 1.288 229 A HN 1.064 nan 8.150 nan 0.000 0.408 230 S N 0.907 116.652 115.700 0.076 0.000 2.718 230 S HA 0.540 5.010 4.470 0.001 0.000 0.294 230 S C -0.037 174.654 174.600 0.153 0.000 1.157 230 S CA -0.010 58.257 58.200 0.110 0.000 1.121 230 S CB 0.841 64.167 63.200 0.211 0.000 1.015 230 S HN 1.484 nan 8.310 nan 0.000 0.479 231 T N 1.945 116.544 114.554 0.076 0.000 2.855 231 T HA 0.149 4.500 4.350 0.001 0.000 0.314 231 T C 1.096 175.865 174.700 0.114 0.000 1.077 231 T CA -0.127 62.017 62.100 0.072 0.000 1.095 231 T CB -0.256 68.586 68.868 -0.044 0.000 0.987 231 T HN 0.775 nan 8.240 nan 0.000 0.546 232 F N 1.564 121.555 119.950 0.068 0.000 2.546 232 F HA 0.125 4.652 4.527 0.001 0.000 0.298 232 F C 1.285 177.126 175.800 0.068 0.000 1.120 232 F CA 0.486 58.533 58.000 0.078 0.000 1.456 232 F CB -0.642 38.369 39.000 0.019 0.000 1.088 232 F HN 0.588 nan 8.300 nan 0.000 0.572 233 D N -0.460 119.575 120.400 -0.608 0.000 2.370 233 D HA 0.070 4.711 4.640 0.001 0.000 0.230 233 D C -0.190 175.982 176.300 -0.214 0.000 1.143 233 D CA -0.156 53.577 54.000 -0.445 0.000 0.834 233 D CB -0.529 39.927 40.800 -0.573 0.000 0.944 233 D HN 0.487 nan 8.370 nan 0.000 0.504 234 E N 0.509 120.620 120.200 -0.147 0.000 2.221 234 E HA 0.395 4.746 4.350 0.001 0.000 0.268 234 E C -2.419 174.039 176.600 -0.237 0.000 0.933 234 E CA -2.331 53.954 56.400 -0.192 0.000 0.809 234 E CB 1.386 30.948 29.700 -0.231 0.000 1.190 234 E HN 0.028 nan 8.360 nan 0.000 0.406 235 P HA -0.034 nan 4.420 nan 0.000 0.270 235 P C -0.015 177.112 177.300 -0.289 0.000 1.223 235 P CA 0.147 63.137 63.100 -0.184 0.000 0.785 235 P CB 0.556 32.174 31.700 -0.137 0.000 0.923 236 A N 1.229 123.987 122.820 -0.103 0.000 1.972 236 A HA -0.150 4.171 4.320 0.001 0.000 0.219 236 A C 2.043 179.578 177.584 -0.082 0.000 1.169 236 A CA 1.929 53.964 52.037 -0.003 0.000 0.635 236 A CB -1.491 17.538 19.000 0.048 0.000 0.810 236 A HN 0.539 nan 8.150 nan 0.000 0.446 237 S N -0.424 115.215 115.700 -0.102 0.000 2.399 237 S HA -0.151 4.320 4.470 0.001 0.000 0.231 237 S C 1.974 176.493 174.600 -0.136 0.000 1.022 237 S CA 1.466 59.610 58.200 -0.093 0.000 0.983 237 S CB -0.272 62.890 63.200 -0.064 0.000 0.803 237 S HN 0.654 nan 8.310 nan 0.000 0.480 238 R N 1.223 121.591 120.500 -0.220 0.000 2.092 238 R HA -0.064 4.277 4.340 0.001 0.000 0.231 238 R C 2.069 178.241 176.300 -0.213 0.000 1.119 238 R CA 1.457 57.415 56.100 -0.238 0.000 0.970 238 R CB -0.512 29.602 30.300 -0.311 0.000 0.864 238 R HN 0.460 nan 8.270 nan 0.000 0.440 239 H N -0.631 118.379 119.070 -0.100 0.000 2.326 239 H HA -0.047 4.510 4.556 0.001 0.000 0.301 239 H C 2.091 177.291 175.328 -0.213 0.000 1.081 239 H CA 1.797 57.763 56.048 -0.136 0.000 1.334 239 H CB -0.495 29.178 29.762 -0.149 0.000 1.385 239 H HN 0.069 nan 8.280 nan 0.000 0.504 240 V N 1.482 121.293 119.914 -0.171 0.000 2.407 240 V HA -0.221 3.899 4.120 0.001 0.000 0.248 240 V C 2.718 178.722 176.094 -0.150 0.000 1.055 240 V CA 1.699 63.792 62.300 -0.344 0.000 1.049 240 V CB -0.440 31.184 31.823 -0.331 0.000 0.662 240 V HN 0.374 nan 8.190 nan 0.000 0.455 241 Q N -0.268 119.479 119.800 -0.088 0.000 2.050 241 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 241 Q C 2.369 178.363 176.000 -0.010 0.000 0.980 241 Q CA 1.962 57.737 55.803 -0.045 0.000 0.840 241 Q CB -0.366 28.341 28.738 -0.052 0.000 0.898 241 Q HN 0.493 nan 8.270 nan 0.000 0.424 242 V N 0.703 120.629 119.914 0.019 0.000 2.667 242 V HA -0.143 3.978 4.120 0.001 0.000 0.252 242 V C 2.074 178.240 176.094 0.120 0.000 1.065 242 V CA 1.602 63.968 62.300 0.110 0.000 1.083 242 V CB -0.352 31.539 31.823 0.112 0.000 0.692 242 V HN 0.434 nan 8.190 nan 0.000 0.468 243 A N -0.727 122.126 122.820 0.056 0.000 1.943 243 A HA -0.073 4.247 4.320 0.001 0.000 0.213 243 A C 2.058 179.776 177.584 0.223 0.000 1.181 243 A CA 1.273 53.373 52.037 0.104 0.000 0.653 243 A CB -0.386 18.567 19.000 -0.078 0.000 0.833 243 A HN 0.527 nan 8.150 nan 0.000 0.451 244 E N -0.508 119.777 120.200 0.141 0.000 2.110 244 E HA -0.191 4.160 4.350 0.001 0.000 0.193 244 E C 1.819 178.459 176.600 0.066 0.000 0.988 244 E CA 1.598 58.099 56.400 0.168 0.000 0.804 244 E CB -0.296 29.474 29.700 0.117 0.000 0.745 244 E HN 0.482 nan 8.360 nan 0.000 0.458 245 M N -0.918 118.660 119.600 -0.037 0.000 2.175 245 M HA -0.087 4.394 4.480 0.001 0.000 0.264 245 M C 1.702 177.903 176.300 -0.165 0.000 1.063 245 M CA 1.047 56.209 55.300 -0.231 0.000 1.119 245 M CB 0.089 32.340 32.600 -0.583 0.000 1.377 245 M HN 0.079 nan 8.290 nan 0.000 0.415 246 V N -0.564 119.365 119.914 0.025 0.000 2.346 246 V HA -0.180 3.940 4.120 0.001 0.000 0.244 246 V C 2.211 178.354 176.094 0.082 0.000 1.037 246 V CA 1.528 63.901 62.300 0.121 0.000 1.029 246 V CB -0.719 31.240 31.823 0.227 0.000 0.663 246 V HN 0.489 nan 8.190 nan 0.000 0.454 247 I N 0.129 120.758 120.570 0.099 0.000 2.361 247 I HA -0.155 4.016 4.170 0.001 0.000 0.251 247 I C 2.415 178.501 176.117 -0.052 0.000 1.133 247 I CA 1.557 62.822 61.300 -0.058 0.000 1.413 247 I CB -0.266 37.606 38.000 -0.214 0.000 1.073 247 I HN 0.242 nan 8.210 nan 0.000 0.424 248 E N 0.441 120.635 120.200 -0.011 0.000 2.072 248 E HA -0.245 4.106 4.350 0.001 0.000 0.190 248 E C 2.133 178.722 176.600 -0.018 0.000 0.982 248 E CA 0.971 57.360 56.400 -0.019 0.000 0.803 248 E CB -0.410 29.278 29.700 -0.021 0.000 0.755 248 E HN 0.512 nan 8.360 nan 0.000 0.453 249 K N 0.789 121.178 120.400 -0.018 0.000 2.026 249 K HA -0.096 4.225 4.320 0.001 0.000 0.208 249 K C 2.070 178.695 176.600 0.042 0.000 1.048 249 K CA 1.357 57.653 56.287 0.016 0.000 0.929 249 K CB -0.102 32.419 32.500 0.035 0.000 0.713 249 K HN 0.055 nan 8.250 nan 0.000 0.439 250 A N 1.271 124.109 122.820 0.030 0.000 1.972 250 A HA -0.157 4.164 4.320 0.001 0.000 0.219 250 A C 1.918 179.499 177.584 -0.005 0.000 1.169 250 A CA 1.492 53.541 52.037 0.020 0.000 0.635 250 A CB -0.322 18.676 19.000 -0.003 0.000 0.810 250 A HN 0.320 nan 8.150 nan 0.000 0.446 251 K N -0.791 119.594 120.400 -0.026 0.000 2.057 251 K HA -0.111 4.210 4.320 0.001 0.000 0.207 251 K C 2.138 178.733 176.600 -0.009 0.000 1.049 251 K CA 1.139 57.405 56.287 -0.034 0.000 0.931 251 K CB -0.090 32.385 32.500 -0.042 0.000 0.714 251 K HN 0.260 nan 8.250 nan 0.000 0.440 252 R N 0.435 120.943 120.500 0.014 0.000 2.148 252 R HA 0.004 4.344 4.340 0.001 0.000 0.223 252 R C 2.140 178.490 176.300 0.083 0.000 1.088 252 R CA 0.567 56.685 56.100 0.030 0.000 0.985 252 R CB -0.559 29.769 30.300 0.046 0.000 0.880 252 R HN 0.186 nan 8.270 nan 0.000 0.451 253 L N 0.574 121.861 121.223 0.106 0.000 2.056 253 L HA -0.093 4.248 4.340 0.001 0.000 0.207 253 L C 2.372 179.303 176.870 0.102 0.000 1.078 253 L CA 1.315 56.243 54.840 0.148 0.000 0.749 253 L CB -0.934 41.200 42.059 0.125 0.000 0.901 253 L HN -0.074 nan 8.230 nan 0.000 0.433 254 V N -0.135 119.804 119.914 0.043 0.000 2.407 254 V HA -0.257 3.864 4.120 0.001 0.000 0.248 254 V C 2.404 178.499 176.094 0.003 0.000 1.055 254 V CA 1.350 63.659 62.300 0.015 0.000 1.049 254 V CB -0.549 31.265 31.823 -0.014 0.000 0.662 254 V HN 0.465 nan 8.190 nan 0.000 0.455 255 E N -0.702 119.481 120.200 -0.028 0.000 2.118 255 E HA -0.203 4.148 4.350 0.001 0.000 0.195 255 E C 1.461 177.978 176.600 -0.138 0.000 0.992 255 E CA 1.107 57.445 56.400 -0.103 0.000 0.804 255 E CB -0.179 29.418 29.700 -0.172 0.000 0.741 255 E HN 0.653 nan 8.360 nan 0.000 0.458 256 H N 0.437 119.529 119.070 0.036 0.000 2.770 256 H HA 0.175 4.731 4.556 0.001 0.000 0.315 256 H C 0.210 175.557 175.328 0.033 0.000 1.127 256 H CA 0.326 56.400 56.048 0.043 0.000 1.155 256 H CB -0.103 29.703 29.762 0.074 0.000 1.397 256 H HN 0.158 nan 8.280 nan 0.000 0.538 257 K N -0.602 119.855 120.400 0.094 0.000 3.529 257 K HA -0.171 4.150 4.320 0.001 0.000 0.313 257 K C 0.359 176.987 176.600 0.047 0.000 1.316 257 K CA 0.818 57.139 56.287 0.057 0.000 0.988 257 K CB -0.375 32.159 32.500 0.056 0.000 1.252 257 K HN 0.187 nan 8.250 nan 0.000 0.438 258 K N 1.796 122.234 120.400 0.064 0.000 2.258 258 K HA 0.096 4.417 4.320 0.001 0.000 0.264 258 K C -0.080 176.531 176.600 0.019 0.000 1.007 258 K CA 0.101 56.411 56.287 0.039 0.000 0.941 258 K CB 0.487 33.019 32.500 0.052 0.000 0.966 258 K HN 0.034 nan 8.250 nan 0.000 0.480 259 D N 1.708 122.111 120.400 0.004 0.000 2.280 259 D HA 0.230 4.871 4.640 0.001 0.000 0.236 259 D C -0.644 175.653 176.300 -0.005 0.000 1.082 259 D CA -0.325 53.670 54.000 -0.008 0.000 0.834 259 D CB 1.407 42.195 40.800 -0.020 0.000 1.100 259 D HN 0.003 nan 8.370 nan 0.000 0.486 260 V N 3.645 123.554 119.914 -0.008 0.000 2.555 260 V HA 0.525 4.645 4.120 0.001 0.000 0.302 260 V C 0.284 176.373 176.094 -0.008 0.000 1.038 260 V CA -0.821 61.478 62.300 -0.000 0.000 0.887 260 V CB 1.959 33.785 31.823 0.006 0.000 0.991 260 V HN 0.328 nan 8.190 nan 0.000 0.434 261 I N 4.965 125.539 120.570 0.007 0.000 2.418 261 I HA 0.510 4.681 4.170 0.001 0.000 0.287 261 I C -0.772 175.365 176.117 0.034 0.000 1.008 261 I CA -0.352 60.955 61.300 0.012 0.000 1.104 261 I CB 1.926 39.934 38.000 0.013 0.000 1.264 261 I HN 0.417 nan 8.210 nan 0.000 0.438 262 I N 6.983 127.579 120.570 0.043 0.000 2.328 262 I HA 0.304 4.474 4.170 0.001 0.000 0.287 262 I C -0.429 175.748 176.117 0.100 0.000 1.012 262 I CA -0.435 60.913 61.300 0.081 0.000 1.195 262 I CB 1.184 39.244 38.000 0.100 0.000 1.350 262 I HN 0.371 nan 8.210 nan 0.000 0.464 263 L N 7.505 128.781 121.223 0.090 0.000 2.302 263 L HA 0.330 4.671 4.340 0.001 0.000 0.285 263 L C -0.503 176.420 176.870 0.088 0.000 1.090 263 L CA -0.455 54.434 54.840 0.083 0.000 0.866 263 L CB 0.765 42.859 42.059 0.059 0.000 1.244 263 L HN 0.445 nan 8.230 nan 0.000 0.435 264 L N 3.255 124.542 121.223 0.106 0.000 2.282 264 L HA 0.473 4.814 4.340 0.001 0.000 0.288 264 L C -0.409 176.475 176.870 0.023 0.000 1.033 264 L CA 0.029 54.922 54.840 0.089 0.000 0.807 264 L CB 1.285 43.437 42.059 0.155 0.000 1.209 264 L HN 0.303 nan 8.230 nan 0.000 0.423 265 D N 3.125 123.521 120.400 -0.007 0.000 2.225 265 D HA 0.393 5.034 4.640 0.001 0.000 0.248 265 D C -0.316 175.931 176.300 -0.088 0.000 1.096 265 D CA 0.813 54.787 54.000 -0.043 0.000 0.863 265 D CB 1.043 41.823 40.800 -0.034 0.000 1.156 265 D HN 0.801 nan 8.370 nan 0.000 0.450 266 S N 2.581 118.211 115.700 -0.117 0.000 3.488 266 S HA -0.265 4.205 4.470 0.001 0.000 0.492 266 S C 0.816 175.285 174.600 -0.219 0.000 0.779 266 S CA 0.355 58.456 58.200 -0.166 0.000 1.378 266 S CB -1.965 61.139 63.200 -0.159 0.000 0.924 266 S HN 0.547 nan 8.310 nan 0.000 0.719 267 I N 2.841 123.242 120.570 -0.282 0.000 2.676 267 I HA -0.050 4.120 4.170 0.001 0.000 0.259 267 I C 2.294 178.124 176.117 -0.479 0.000 1.194 267 I CA 2.105 63.156 61.300 -0.416 0.000 1.473 267 I CB -0.355 37.299 38.000 -0.576 0.000 1.096 267 I HN 0.969 nan 8.210 nan 0.000 0.443 268 T N -2.070 112.257 114.554 -0.379 0.000 2.812 268 T HA -0.075 4.276 4.350 0.001 0.000 0.264 268 T C 2.125 176.711 174.700 -0.190 0.000 1.042 268 T CA 0.604 62.537 62.100 -0.279 0.000 1.140 268 T CB -0.391 68.367 68.868 -0.185 0.000 0.870 268 T HN 0.206 nan 8.240 nan 0.000 0.445 269 R N 0.493 120.877 120.500 -0.194 0.000 2.148 269 R HA 0.211 4.552 4.340 0.001 0.000 0.223 269 R C 2.328 178.496 176.300 -0.220 0.000 1.088 269 R CA 0.514 56.500 56.100 -0.190 0.000 0.985 269 R CB -0.828 29.345 30.300 -0.211 0.000 0.880 269 R HN 0.395 nan 8.270 nan 0.000 0.451 270 L N 0.571 121.655 121.223 -0.231 0.000 2.072 270 L HA 0.065 4.406 4.340 0.001 0.000 0.205 270 L C 2.114 178.928 176.870 -0.094 0.000 1.079 270 L CA 1.857 56.560 54.840 -0.229 0.000 0.752 270 L CB -0.726 41.162 42.059 -0.284 0.000 0.906 270 L HN 0.054 nan 8.230 nan 0.000 0.436 271 A N -0.531 122.261 122.820 -0.047 0.000 2.019 271 A HA -0.153 4.168 4.320 0.001 0.000 0.219 271 A C 2.370 180.011 177.584 0.094 0.000 1.164 271 A CA 1.200 53.301 52.037 0.107 0.000 0.644 271 A CB -0.543 18.492 19.000 0.059 0.000 0.805 271 A HN 0.450 nan 8.150 nan 0.000 0.449 272 R N -0.627 119.876 120.500 0.006 0.000 2.092 272 R HA -0.060 4.281 4.340 0.001 0.000 0.231 272 R C 2.410 178.726 176.300 0.027 0.000 1.119 272 R CA 1.286 57.392 56.100 0.011 0.000 0.970 272 R CB -0.521 29.761 30.300 -0.030 0.000 0.864 272 R HN 0.531 nan 8.270 nan 0.000 0.440 273 A N -0.103 122.711 122.820 -0.010 0.000 1.929 273 A HA -0.133 4.188 4.320 0.001 0.000 0.216 273 A C 1.622 179.205 177.584 -0.000 0.000 1.176 273 A CA 0.824 52.858 52.037 -0.004 0.000 0.628 273 A CB -0.573 18.411 19.000 -0.027 0.000 0.816 273 A HN 0.253 nan 8.150 nan 0.000 0.444 274 Y N 0.142 120.450 120.300 0.013 0.000 2.651 274 Y HA -0.117 4.434 4.550 0.001 0.000 0.296 274 Y C 2.186 178.107 175.900 0.036 0.000 1.150 274 Y CA 1.194 59.307 58.100 0.022 0.000 1.348 274 Y CB -0.470 37.999 38.460 0.015 0.000 0.983 274 Y HN 0.583 nan 8.280 nan 0.000 0.555 275 N N -1.590 117.213 118.700 0.172 0.000 2.545 275 N HA -0.082 4.659 4.740 0.001 0.000 0.190 275 N C 1.267 176.829 175.510 0.086 0.000 1.043 275 N CA 0.978 54.100 53.050 0.121 0.000 0.879 275 N CB 0.030 38.577 38.487 0.099 0.000 1.210 275 N HN -0.039 nan 8.380 nan 0.000 0.437 276 T N -0.424 114.172 114.554 0.070 0.000 3.330 276 T HA 0.247 4.597 4.350 0.001 0.000 0.249 276 T C 0.465 175.193 174.700 0.047 0.000 0.980 276 T CA 0.033 62.165 62.100 0.053 0.000 0.920 276 T CB -0.384 68.511 68.868 0.045 0.000 1.065 276 T HN 0.062 nan 8.240 nan 0.000 0.588 277 V N 0.764 120.712 119.914 0.057 0.000 3.294 277 V HA 0.371 4.492 4.120 0.001 0.000 0.255 277 V C 0.162 176.291 176.094 0.058 0.000 1.528 277 V CA 0.421 62.749 62.300 0.047 0.000 1.086 277 V CB 1.251 33.095 31.823 0.035 0.000 0.906 277 V HN 0.496 nan 8.190 nan 0.000 0.433 278 V N 1.436 121.396 119.914 0.077 0.000 2.333 278 V HA 0.658 4.779 4.120 0.001 0.000 0.274 278 V C -2.508 173.623 176.094 0.061 0.000 1.028 278 V CA -2.026 60.320 62.300 0.076 0.000 0.851 278 V CB 0.178 32.061 31.823 0.099 0.000 1.000 278 V HN 0.376 nan 8.190 nan 0.000 0.456 279 P HA 0.729 nan 4.420 nan 0.000 0.281 279 P C -0.195 177.129 177.300 0.040 0.000 1.286 279 P CA 0.248 63.373 63.100 0.042 0.000 0.772 279 P CB 1.233 32.955 31.700 0.036 0.000 0.862 285 L N 1.755 122.987 121.223 0.016 0.000 3.025 285 L HA 0.473 4.813 4.340 0.001 0.000 0.307 285 L C 0.209 177.090 176.870 0.019 0.000 1.303 285 L CA 0.025 54.877 54.840 0.019 0.000 0.817 285 L CB 1.307 43.377 42.059 0.018 0.000 1.227 285 L HN 0.094 nan 8.230 nan 0.000 0.571 286 T N 1.070 115.635 114.554 0.019 0.000 2.754 286 T HA 0.295 4.646 4.350 0.001 0.000 0.282 286 T C 1.239 175.953 174.700 0.023 0.000 0.923 286 T CA 0.830 62.941 62.100 0.018 0.000 1.164 286 T CB 0.636 69.513 68.868 0.014 0.000 0.873 286 T HN 0.715 nan 8.240 nan 0.000 0.537 287 G N 2.617 111.430 108.800 0.022 0.000 2.176 287 G HA2 -0.038 3.923 3.960 0.001 0.000 0.252 287 G HA3 -0.038 3.923 3.960 0.001 0.000 0.252 287 G C 1.117 176.033 174.900 0.028 0.000 1.024 287 G CA 0.342 45.458 45.100 0.026 0.000 0.755 287 G HN 1.605 nan 8.290 nan 0.000 0.507 288 G N -1.925 106.890 108.800 0.025 0.000 3.444 288 G HA2 -0.120 3.841 3.960 0.001 0.000 0.222 288 G HA3 -0.120 3.841 3.960 0.001 0.000 0.222 288 G C 1.254 176.173 174.900 0.031 0.000 1.358 288 G CA 1.287 46.403 45.100 0.026 0.000 0.880 288 G HN 2.079 nan 8.290 nan 0.000 0.555 289 V N 2.622 122.559 119.914 0.037 0.000 2.585 289 V HA 0.452 4.573 4.120 0.001 0.000 0.296 289 V C 0.489 176.610 176.094 0.045 0.000 1.035 289 V CA 0.579 62.906 62.300 0.046 0.000 1.084 289 V CB 1.105 32.962 31.823 0.057 0.000 0.953 289 V HN 0.518 nan 8.190 nan 0.000 0.483 290 D N 5.434 125.863 120.400 0.048 0.000 2.389 290 D HA 0.288 4.929 4.640 0.001 0.000 0.263 290 D C 1.053 177.380 176.300 0.046 0.000 1.255 290 D CA 0.801 54.827 54.000 0.044 0.000 0.914 290 D CB 1.358 42.187 40.800 0.048 0.000 1.116 290 D HN 0.742 nan 8.370 nan 0.000 0.502 291 A N 4.630 127.470 122.820 0.033 0.000 1.978 291 A HA -0.237 4.084 4.320 0.001 0.000 0.220 291 A C 2.068 179.668 177.584 0.027 0.000 1.170 291 A CA 1.074 53.127 52.037 0.026 0.000 0.636 291 A CB -0.398 18.610 19.000 0.013 0.000 0.810 291 A HN 0.741 nan 8.150 nan 0.000 0.448 292 N N 0.221 118.938 118.700 0.029 0.000 2.396 292 N HA -0.038 4.703 4.740 0.001 0.000 0.180 292 N C 1.684 177.232 175.510 0.065 0.000 1.028 292 N CA 1.045 54.113 53.050 0.031 0.000 0.893 292 N CB -0.141 38.357 38.487 0.018 0.000 0.967 292 N HN 0.391 nan 8.380 nan 0.000 0.440 293 A N 0.523 123.383 122.820 0.068 0.000 2.119 293 A HA 0.054 4.375 4.320 0.001 0.000 0.217 293 A C 2.028 179.657 177.584 0.075 0.000 1.153 293 A CA 0.306 52.394 52.037 0.084 0.000 0.692 293 A CB -0.272 18.785 19.000 0.095 0.000 0.799 293 A HN 0.288 nan 8.150 nan 0.000 0.458 294 L N -1.001 120.264 121.223 0.071 0.000 2.599 294 L HA -0.048 4.293 4.340 0.001 0.000 0.230 294 L C 2.200 179.082 176.870 0.021 0.000 1.141 294 L CA 0.442 55.317 54.840 0.058 0.000 0.877 294 L CB -0.455 41.632 42.059 0.047 0.000 1.009 294 L HN 0.643 nan 8.230 nan 0.000 0.447 295 H N 0.429 119.460 119.070 -0.065 0.000 2.423 295 H HA -0.092 4.464 4.556 0.001 0.000 0.297 295 H C 1.992 177.248 175.328 -0.120 0.000 1.075 295 H CA 0.939 56.938 56.048 -0.082 0.000 1.342 295 H CB 0.456 30.184 29.762 -0.058 0.000 1.395 295 H HN 0.258 nan 8.280 nan 0.000 0.530 296 R N 0.133 120.421 120.500 -0.354 0.000 2.061 296 R HA -0.051 4.290 4.340 0.001 0.000 0.230 296 R C -0.554 175.411 176.300 -0.558 0.000 1.140 296 R CA 1.260 56.982 56.100 -0.630 0.000 0.940 296 R CB -1.731 28.002 30.300 -0.946 0.000 0.839 296 R HN 0.499 nan 8.270 nan 0.000 0.429 297 P HA -0.055 nan 4.420 nan 0.000 0.221 297 P C 0.844 178.328 177.300 0.306 0.000 1.150 297 P CA 1.206 64.332 63.100 0.043 0.000 0.800 297 P CB -0.020 31.852 31.700 0.285 0.000 0.787 298 K N -0.331 120.125 120.400 0.094 0.000 2.155 298 K HA -0.007 4.314 4.320 0.001 0.000 0.203 298 K C 2.329 178.965 176.600 0.059 0.000 1.052 298 K CA 0.716 57.015 56.287 0.020 0.000 0.948 298 K CB -0.048 32.348 32.500 -0.173 0.000 0.728 298 K HN 0.013 nan 8.250 nan 0.000 0.448 299 R N 0.052 120.520 120.500 -0.053 0.000 2.119 299 R HA -0.040 4.301 4.340 0.001 0.000 0.222 299 R C 2.059 178.363 176.300 0.005 0.000 1.088 299 R CA 0.752 56.796 56.100 -0.094 0.000 0.984 299 R CB -0.435 29.701 30.300 -0.274 0.000 0.884 299 R HN 0.227 nan 8.270 nan 0.000 0.447 300 F N 0.329 120.252 119.950 -0.045 0.000 2.075 300 F HA -0.206 4.322 4.527 0.001 0.000 0.297 300 F C 2.117 177.995 175.800 0.130 0.000 1.113 300 F CA 1.483 59.514 58.000 0.051 0.000 1.218 300 F CB -0.404 38.669 39.000 0.123 0.000 0.984 300 F HN -0.061 nan 8.300 nan 0.000 0.472 301 F N 0.653 120.838 119.950 0.393 0.000 2.206 301 F HA 0.056 4.584 4.527 0.001 0.000 0.298 301 F C 2.276 178.117 175.800 0.069 0.000 1.090 301 F CA 1.267 59.435 58.000 0.281 0.000 1.323 301 F CB -0.669 38.562 39.000 0.386 0.000 1.028 301 F HN -0.010 nan 8.300 nan 0.000 0.492 302 G N -0.536 108.275 108.800 0.019 0.000 2.776 302 G HA2 -0.070 3.891 3.960 0.001 0.000 0.209 302 G HA3 -0.070 3.891 3.960 0.001 0.000 0.209 302 G C 1.587 176.378 174.900 -0.182 0.000 1.145 302 G CA 0.509 45.534 45.100 -0.125 0.000 0.791 302 G HN 0.512 nan 8.290 nan 0.000 0.530 303 A N 0.454 123.153 122.820 -0.202 0.000 2.014 303 A HA 0.557 4.878 4.320 0.001 0.000 0.218 303 A C 1.808 179.259 177.584 -0.222 0.000 1.163 303 A CA 0.926 52.831 52.037 -0.220 0.000 0.652 303 A CB -0.296 18.544 19.000 -0.266 0.000 0.808 303 A HN 0.755 nan 8.150 nan 0.000 0.449 304 A N 1.261 123.917 122.820 -0.273 0.000 2.522 304 A HA 0.469 4.789 4.320 0.001 0.000 0.256 304 A C 0.658 178.126 177.584 -0.194 0.000 1.086 304 A CA 0.115 52.005 52.037 -0.246 0.000 0.763 304 A CB -0.240 18.565 19.000 -0.325 0.000 1.024 304 A HN 0.728 nan 8.150 nan 0.000 0.502 305 R N 1.677 122.097 120.500 -0.133 0.000 2.734 305 R HA 0.404 4.744 4.340 0.001 0.000 0.271 305 R C -1.520 174.748 176.300 -0.054 0.000 1.021 305 R CA -0.912 55.135 56.100 -0.089 0.000 0.893 305 R CB 0.872 31.120 30.300 -0.085 0.000 1.244 305 R HN 0.498 nan 8.270 nan 0.000 0.464 306 N N 0.878 119.564 118.700 -0.023 0.000 2.439 306 N HA 0.248 4.989 4.740 0.001 0.000 0.249 306 N C -1.337 174.162 175.510 -0.017 0.000 1.003 306 N CA -0.406 52.638 53.050 -0.011 0.000 0.942 306 N CB 1.524 40.020 38.487 0.013 0.000 1.115 306 N HN 0.441 nan 8.380 nan 0.000 0.505 307 V N 3.650 123.551 119.914 -0.021 0.000 2.439 307 V HA 0.176 4.297 4.120 0.001 0.000 0.282 307 V C 1.339 177.425 176.094 -0.013 0.000 1.039 307 V CA -0.405 61.884 62.300 -0.019 0.000 0.913 307 V CB 1.421 33.230 31.823 -0.022 0.000 0.983 307 V HN 0.777 nan 8.190 nan 0.000 0.460 308 E N 2.497 122.690 120.200 -0.011 0.000 2.371 308 E HA -0.059 4.292 4.350 0.001 0.000 0.194 308 E C 1.142 177.739 176.600 -0.005 0.000 1.012 308 E CA 0.253 56.648 56.400 -0.008 0.000 0.860 308 E CB 0.421 30.117 29.700 -0.008 0.000 0.811 308 E HN 0.769 nan 8.360 nan 0.000 0.502 309 E N 0.181 120.378 120.200 -0.005 0.000 2.512 309 E HA 0.075 4.426 4.350 0.001 0.000 0.195 309 E C 0.507 177.108 176.600 0.001 0.000 1.083 309 E CA 0.618 57.016 56.400 -0.003 0.000 0.873 309 E CB 0.303 30.000 29.700 -0.006 0.000 0.897 309 E HN 0.239 nan 8.360 nan 0.000 0.514 310 G N -0.058 108.743 108.800 0.000 0.000 3.438 310 G HA2 0.328 4.289 3.960 0.001 0.000 0.684 310 G HA3 0.328 4.289 3.960 0.001 0.000 0.684 310 G C 0.194 175.096 174.900 0.003 0.000 1.192 310 G CA -0.157 44.946 45.100 0.005 0.000 1.013 310 G HN 0.639 nan 8.290 nan 0.000 0.530 311 G N 0.271 109.070 108.800 -0.001 0.000 2.829 311 G HA2 0.462 4.423 3.960 0.001 0.000 0.628 311 G HA3 0.462 4.423 3.960 0.001 0.000 0.628 311 G C 0.077 174.969 174.900 -0.014 0.000 1.412 311 G CA 0.421 45.517 45.100 -0.005 0.000 0.864 311 G HN 2.170 nan 8.290 nan 0.000 0.544 312 S N -1.519 114.169 115.700 -0.020 0.000 2.656 312 S HA 0.744 5.215 4.470 0.001 0.000 0.273 312 S C -1.108 173.470 174.600 -0.038 0.000 1.168 312 S CA -0.284 57.898 58.200 -0.030 0.000 0.817 312 S CB 1.929 65.111 63.200 -0.031 0.000 1.146 312 S HN 1.597 nan 8.310 nan 0.000 0.475 313 L N 2.178 123.369 121.223 -0.053 0.000 2.341 313 L HA 0.767 5.107 4.340 0.001 0.000 0.278 313 L C -0.738 176.085 176.870 -0.079 0.000 1.005 313 L CA 0.146 54.947 54.840 -0.065 0.000 0.818 313 L CB 1.725 43.733 42.059 -0.086 0.000 1.259 313 L HN 0.822 nan 8.230 nan 0.000 0.418 314 T N 3.266 117.781 114.554 -0.064 0.000 2.807 314 T HA 0.710 5.061 4.350 0.001 0.000 0.279 314 T C -0.310 174.363 174.700 -0.044 0.000 0.993 314 T CA -0.391 61.672 62.100 -0.062 0.000 0.970 314 T CB 1.238 70.083 68.868 -0.039 0.000 0.950 314 T HN 0.437 nan 8.240 nan 0.000 0.441 315 I N 3.072 123.610 120.570 -0.053 0.000 2.439 315 I HA 0.404 4.575 4.170 0.001 0.000 0.283 315 I C -0.777 175.426 176.117 0.143 0.000 1.023 315 I CA -0.880 60.445 61.300 0.042 0.000 1.100 315 I CB 1.531 39.542 38.000 0.019 0.000 1.238 315 I HN 0.583 nan 8.210 nan 0.000 0.445 316 I N 6.231 126.900 120.570 0.164 0.000 2.371 316 I HA 0.563 4.733 4.170 0.001 0.000 0.282 316 I C 0.237 176.463 176.117 0.182 0.000 1.031 316 I CA -0.178 61.227 61.300 0.175 0.000 1.180 316 I CB 1.238 39.297 38.000 0.099 0.000 1.336 316 I HN 0.577 nan 8.210 nan 0.000 0.467 317 A N 3.986 126.940 122.820 0.223 0.000 2.337 317 A HA 0.777 5.098 4.320 0.001 0.000 0.329 317 A C 0.111 177.675 177.584 -0.034 0.000 1.146 317 A CA -0.572 51.513 52.037 0.081 0.000 0.800 317 A CB 1.002 20.022 19.000 0.034 0.000 1.220 317 A HN 0.633 nan 8.150 nan 0.000 0.472 318 T N -0.041 114.471 114.554 -0.069 0.000 2.743 318 T HA 0.614 4.965 4.350 0.001 0.000 0.293 318 T C 0.004 174.615 174.700 -0.148 0.000 0.945 318 T CA 0.082 62.127 62.100 -0.092 0.000 1.030 318 T CB 1.195 70.020 68.868 -0.072 0.000 0.912 318 T HN 1.334 nan 8.240 nan 0.000 0.483 319 A N 5.321 128.062 122.820 -0.132 0.000 2.478 319 A HA 0.535 4.856 4.320 0.001 0.000 0.327 319 A C 0.392 177.910 177.584 -0.111 0.000 1.431 319 A CA -0.794 51.177 52.037 -0.110 0.000 1.014 319 A CB -0.287 18.735 19.000 0.037 0.000 1.143 319 A HN 0.975 nan 8.150 nan 0.000 0.532 320 L N 2.561 123.701 121.223 -0.137 0.000 2.513 320 L HA 0.140 4.481 4.340 0.001 0.000 0.272 320 L C 0.011 176.763 176.870 -0.197 0.000 1.187 320 L CA 0.335 55.085 54.840 -0.151 0.000 0.895 320 L CB 0.369 42.349 42.059 -0.131 0.000 1.147 320 L HN 0.694 nan 8.230 nan 0.000 0.483 321 I N 2.645 123.070 120.570 -0.242 0.000 3.145 321 I HA 0.329 4.500 4.170 0.001 0.000 0.313 321 I C -0.061 175.942 176.117 -0.190 0.000 1.122 321 I CA -0.248 60.867 61.300 -0.307 0.000 0.987 321 I CB 1.750 39.432 38.000 -0.529 0.000 1.236 321 I HN 0.610 nan 8.210 nan 0.000 0.453 322 D N 2.110 122.413 120.400 -0.162 0.000 2.705 322 D HA -0.174 4.467 4.640 0.001 0.000 0.240 322 D C 0.622 176.871 176.300 -0.086 0.000 1.137 322 D CA 1.134 55.072 54.000 -0.104 0.000 0.677 322 D CB -0.298 40.448 40.800 -0.090 0.000 1.049 322 D HN 0.842 nan 8.370 nan 0.000 0.427 323 T N -3.746 110.758 114.554 -0.084 0.000 3.014 323 T HA 0.457 4.808 4.350 0.001 0.000 0.250 323 T C 1.732 176.398 174.700 -0.056 0.000 1.060 323 T CA 1.061 63.117 62.100 -0.073 0.000 1.040 323 T CB 1.099 69.920 68.868 -0.079 0.000 0.971 323 T HN 0.668 nan 8.240 nan 0.000 0.497 324 G N 1.974 110.745 108.800 -0.048 0.000 2.527 324 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 324 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 324 G C 0.485 175.369 174.900 -0.027 0.000 1.177 324 G CA 0.102 45.181 45.100 -0.035 0.000 0.695 324 G HN 1.370 nan 8.290 nan 0.000 0.517 325 S N 0.937 116.620 115.700 -0.029 0.000 2.533 325 S HA 0.508 4.979 4.470 0.001 0.000 0.282 325 S C 0.957 175.550 174.600 -0.011 0.000 1.304 325 S CA 0.768 58.957 58.200 -0.019 0.000 1.063 325 S CB 2.015 65.201 63.200 -0.022 0.000 0.881 325 S HN 0.629 nan 8.310 nan 0.000 0.493 326 K N 2.063 122.462 120.400 -0.001 0.000 2.288 326 K HA 0.021 4.342 4.320 0.001 0.000 0.201 326 K C 1.931 178.542 176.600 0.018 0.000 1.048 326 K CA 0.830 57.122 56.287 0.009 0.000 0.956 326 K CB -0.183 32.323 32.500 0.011 0.000 0.746 326 K HN 0.817 nan 8.250 nan 0.000 0.461 327 M N 0.726 120.335 119.600 0.014 0.000 2.229 327 M HA -0.176 4.305 4.480 0.001 0.000 0.264 327 M C 0.541 176.858 176.300 0.028 0.000 1.063 327 M CA 1.829 57.142 55.300 0.022 0.000 1.114 327 M CB 0.138 32.748 32.600 0.016 0.000 1.387 327 M HN 0.092 nan 8.290 nan 0.000 0.420 328 D N -0.110 120.298 120.400 0.012 0.000 2.183 328 D HA -0.144 4.497 4.640 0.001 0.000 0.203 328 D C 1.922 178.254 176.300 0.054 0.000 0.969 328 D CA 0.922 54.928 54.000 0.011 0.000 0.842 328 D CB -0.068 40.714 40.800 -0.029 0.000 0.957 328 D HN 0.368 nan 8.370 nan 0.000 0.484 329 E N 0.384 120.614 120.200 0.050 0.000 2.051 329 E HA -0.117 4.233 4.350 0.001 0.000 0.192 329 E C 2.370 179.051 176.600 0.135 0.000 0.991 329 E CA 0.763 57.215 56.400 0.087 0.000 0.799 329 E CB -0.262 29.470 29.700 0.053 0.000 0.748 329 E HN 0.213 nan 8.360 nan 0.000 0.449 330 V N 1.699 121.670 119.914 0.095 0.000 2.343 330 V HA -0.231 3.889 4.120 0.001 0.000 0.247 330 V C 2.461 178.625 176.094 0.118 0.000 1.051 330 V CA 1.377 63.730 62.300 0.090 0.000 1.036 330 V CB -0.541 31.320 31.823 0.064 0.000 0.654 330 V HN 0.172 nan 8.190 nan 0.000 0.451 331 I N -0.906 119.747 120.570 0.139 0.000 2.179 331 I HA -0.279 3.892 4.170 0.001 0.000 0.242 331 I C 2.477 178.767 176.117 0.290 0.000 1.088 331 I CA 2.069 63.494 61.300 0.209 0.000 1.357 331 I CB -0.441 37.641 38.000 0.135 0.000 1.051 331 I HN 0.350 nan 8.210 nan 0.000 0.409 332 Y N 2.048 122.404 120.300 0.092 0.000 2.165 332 Y HA -0.263 4.287 4.550 0.001 0.000 0.286 332 Y C 2.472 178.436 175.900 0.107 0.000 1.155 332 Y CA 1.614 59.762 58.100 0.080 0.000 1.164 332 Y CB -0.186 38.283 38.460 0.014 0.000 0.978 332 Y HN 0.127 nan 8.280 nan 0.000 0.513 333 E N 0.123 120.355 120.200 0.053 0.000 2.333 333 E HA -0.165 4.186 4.350 0.001 0.000 0.198 333 E C 1.268 177.819 176.600 -0.081 0.000 1.007 333 E CA 1.036 57.410 56.400 -0.044 0.000 0.845 333 E CB -0.057 29.672 29.700 0.048 0.000 0.766 333 E HN 0.620 nan 8.360 nan 0.000 0.507 334 E N -1.235 118.946 120.200 -0.032 0.000 2.476 334 E HA 0.105 4.456 4.350 0.001 0.000 0.196 334 E C 0.496 176.924 176.600 -0.286 0.000 1.029 334 E CA -0.063 56.267 56.400 -0.117 0.000 0.896 334 E CB 0.193 29.843 29.700 -0.083 0.000 1.012 334 E HN 0.235 nan 8.360 nan 0.000 0.475 335 F N 0.497 120.326 119.950 -0.201 0.000 2.856 335 F HA 0.105 4.632 4.527 0.001 0.000 0.338 335 F C 0.707 176.329 175.800 -0.297 0.000 1.005 335 F CA -0.449 57.417 58.000 -0.224 0.000 1.155 335 F CB 0.757 39.620 39.000 -0.229 0.000 1.010 335 F HN -0.210 nan 8.300 nan 0.000 0.587 336 K N -0.039 120.160 120.400 -0.336 0.000 2.295 336 K HA 0.533 4.853 4.320 0.001 0.000 0.270 336 K C 1.217 177.724 176.600 -0.156 0.000 1.011 336 K CA 0.488 56.530 56.287 -0.408 0.000 0.953 336 K CB 0.756 32.750 32.500 -0.843 0.000 0.956 336 K HN 0.188 nan 8.250 nan 0.000 0.477 337 G N 1.299 110.068 108.800 -0.051 0.000 2.245 337 G HA2 -0.326 3.635 3.960 0.001 0.000 0.264 337 G HA3 -0.326 3.635 3.960 0.001 0.000 0.264 337 G C 0.184 175.095 174.900 0.019 0.000 0.985 337 G CA 0.717 45.816 45.100 -0.000 0.000 0.625 337 G HN 1.086 nan 8.290 nan 0.000 0.536 338 T N -1.232 113.339 114.554 0.028 0.000 3.016 338 T HA 0.696 5.047 4.350 0.001 0.000 0.335 338 T C 0.218 175.043 174.700 0.208 0.000 1.176 338 T CA 0.355 62.500 62.100 0.075 0.000 0.987 338 T CB 1.335 70.224 68.868 0.034 0.000 1.073 338 T HN 1.930 nan 8.240 nan 0.000 0.547 339 G N 1.908 110.796 108.800 0.146 0.000 2.433 339 G HA2 0.175 4.136 3.960 0.001 0.000 0.306 339 G HA3 0.175 4.136 3.960 0.001 0.000 0.306 339 G C 0.151 175.064 174.900 0.021 0.000 1.627 339 G CA -1.002 44.197 45.100 0.166 0.000 0.893 339 G HN 0.392 nan 8.290 nan 0.000 0.648 340 N N -0.137 118.506 118.700 -0.094 0.000 2.272 340 N HA -0.081 4.660 4.740 0.001 0.000 0.185 340 N C 0.972 176.410 175.510 -0.121 0.000 1.014 340 N CA 0.870 53.783 53.050 -0.229 0.000 0.870 340 N CB 0.092 38.287 38.487 -0.486 0.000 0.975 340 N HN 0.435 nan 8.380 nan 0.000 0.433 341 M N 0.900 120.480 119.600 -0.033 0.000 2.518 341 M HA 0.317 4.798 4.480 0.001 0.000 0.300 341 M C -1.757 174.580 176.300 0.062 0.000 1.175 341 M CA -0.258 55.049 55.300 0.012 0.000 0.890 341 M CB 2.590 35.197 32.600 0.012 0.000 1.710 341 M HN -0.169 nan 8.290 nan 0.000 0.453 342 E N 2.792 123.029 120.200 0.061 0.000 2.340 342 E HA 0.729 5.080 4.350 0.001 0.000 0.273 342 E C -2.199 174.458 176.600 0.095 0.000 0.891 342 E CA -0.689 55.768 56.400 0.095 0.000 0.757 342 E CB 3.151 32.929 29.700 0.130 0.000 1.231 342 E HN 0.762 nan 8.360 nan 0.000 0.439 343 L N 2.616 123.901 121.223 0.103 0.000 2.434 343 L HA 0.581 4.922 4.340 0.001 0.000 0.260 343 L C -1.757 175.159 176.870 0.077 0.000 0.983 343 L CA -0.499 54.400 54.840 0.098 0.000 0.820 343 L CB 1.959 44.043 42.059 0.043 0.000 1.361 343 L HN 0.696 nan 8.230 nan 0.000 0.410 344 H N 2.945 122.022 119.070 0.011 0.000 2.717 344 H HA 0.715 5.272 4.556 0.001 0.000 0.366 344 H C -1.230 174.104 175.328 0.010 0.000 1.132 344 H CA -0.296 55.759 56.048 0.013 0.000 1.180 344 H CB 2.106 31.876 29.762 0.012 0.000 1.678 344 H HN 0.404 nan 8.280 nan 0.000 0.537 345 L N 1.435 122.698 121.223 0.068 0.000 2.354 345 L HA 0.629 4.970 4.340 0.001 0.000 0.269 345 L C -0.424 176.472 176.870 0.044 0.000 1.005 345 L CA -0.728 54.141 54.840 0.048 0.000 0.819 345 L CB 2.173 44.239 42.059 0.012 0.000 1.311 345 L HN 0.518 nan 8.230 nan 0.000 0.423 346 S N 0.109 115.832 115.700 0.038 0.000 2.513 346 S HA 0.394 4.865 4.470 0.001 0.000 0.299 346 S C 0.474 175.080 174.600 0.009 0.000 1.087 346 S CA -0.752 57.462 58.200 0.024 0.000 1.012 346 S CB 2.497 65.713 63.200 0.028 0.000 1.044 346 S HN 0.650 nan 8.310 nan 0.000 0.485 347 R N 2.281 122.780 120.500 -0.002 0.000 2.075 347 R HA -0.013 4.328 4.340 0.001 0.000 0.232 347 R C 1.665 177.961 176.300 -0.005 0.000 1.126 347 R CA 1.589 57.685 56.100 -0.006 0.000 0.963 347 R CB -0.180 30.112 30.300 -0.014 0.000 0.858 347 R HN 0.587 nan 8.270 nan 0.000 0.435 348 K N 0.286 120.683 120.400 -0.006 0.000 2.015 348 K HA -0.193 4.127 4.320 0.001 0.000 0.216 348 K C 2.082 178.674 176.600 -0.014 0.000 1.052 348 K CA 2.280 58.561 56.287 -0.009 0.000 0.937 348 K CB -0.372 32.124 32.500 -0.008 0.000 0.719 348 K HN 0.243 nan 8.250 nan 0.000 0.446 349 I N 0.910 121.475 120.570 -0.009 0.000 2.286 349 I HA -0.267 3.904 4.170 0.001 0.000 0.248 349 I C 2.513 178.613 176.117 -0.028 0.000 1.115 349 I CA 1.191 62.480 61.300 -0.018 0.000 1.392 349 I CB -0.443 37.557 38.000 -0.000 0.000 1.065 349 I HN 0.181 nan 8.210 nan 0.000 0.418 350 A N 0.253 123.070 122.820 -0.004 0.000 2.014 350 A HA -0.160 4.160 4.320 0.001 0.000 0.218 350 A C 2.214 179.800 177.584 0.003 0.000 1.163 350 A CA 1.301 53.347 52.037 0.014 0.000 0.652 350 A CB -0.437 18.582 19.000 0.031 0.000 0.808 350 A HN 0.432 nan 8.150 nan 0.000 0.449 351 E N -0.112 120.083 120.200 -0.009 0.000 2.152 351 E HA -0.077 4.274 4.350 0.001 0.000 0.192 351 E C 0.913 177.498 176.600 -0.026 0.000 0.983 351 E CA 0.635 57.028 56.400 -0.011 0.000 0.818 351 E CB 0.030 29.723 29.700 -0.012 0.000 0.758 351 E HN 0.345 nan 8.360 nan 0.000 0.467 352 K N 0.720 121.093 120.400 -0.045 0.000 2.546 352 K HA 0.085 4.406 4.320 0.001 0.000 0.198 352 K C -0.016 176.515 176.600 -0.116 0.000 1.028 352 K CA 0.052 56.300 56.287 -0.066 0.000 1.150 352 K CB 0.302 32.763 32.500 -0.064 0.000 0.876 352 K HN -0.020 nan 8.250 nan 0.000 0.508 353 R N -0.630 119.797 120.500 -0.121 0.000 3.758 353 R HA -0.124 4.217 4.340 0.001 0.000 0.299 353 R C -0.644 175.286 176.300 -0.617 0.000 1.182 353 R CA 0.491 56.451 56.100 -0.234 0.000 0.809 353 R CB -2.509 27.698 30.300 -0.156 0.000 1.249 353 R HN -0.039 nan 8.270 nan 0.000 0.497 354 V N 1.589 121.259 119.914 -0.407 0.000 2.334 354 V HA 0.221 4.342 4.120 0.001 0.000 0.267 354 V C 1.309 177.242 176.094 -0.269 0.000 1.040 354 V CA -0.425 61.620 62.300 -0.426 0.000 0.866 354 V CB 0.472 32.178 31.823 -0.194 0.000 1.019 354 V HN 0.073 nan 8.190 nan 0.000 0.468 355 F N 4.867 124.820 119.950 0.005 0.000 2.060 355 F HA 0.066 4.594 4.527 0.001 0.000 0.295 355 F C -0.561 175.245 175.800 0.011 0.000 1.120 355 F CA 0.030 58.032 58.000 0.005 0.000 1.205 355 F CB -1.571 37.430 39.000 0.001 0.000 0.986 355 F HN 0.392 nan 8.300 nan 0.000 0.470 356 P HA 0.146 nan 4.420 nan 0.000 0.264 356 P C -0.102 177.248 177.300 0.084 0.000 1.537 356 P CA 0.402 63.572 63.100 0.117 0.000 1.189 356 P CB 0.426 32.188 31.700 0.103 0.000 1.687 357 A N 5.040 127.907 122.820 0.078 0.000 2.236 357 A HA 0.061 4.381 4.320 0.001 0.000 0.214 357 A C 1.030 178.655 177.584 0.068 0.000 1.287 357 A CA -0.189 51.883 52.037 0.059 0.000 0.909 357 A CB -0.766 18.263 19.000 0.050 0.000 0.839 357 A HN 0.409 nan 8.150 nan 0.000 0.486 358 I N 1.043 121.664 120.570 0.084 0.000 2.662 358 I HA -0.019 4.152 4.170 0.001 0.000 0.285 358 I C 0.102 176.284 176.117 0.107 0.000 1.161 358 I CA 0.150 61.510 61.300 0.101 0.000 1.415 358 I CB -0.200 37.873 38.000 0.121 0.000 1.385 358 I HN 0.172 nan 8.210 nan 0.000 0.552 359 D N 6.231 126.687 120.400 0.094 0.000 2.402 359 D HA -0.038 4.603 4.640 0.001 0.000 0.235 359 D C 0.883 177.224 176.300 0.068 0.000 1.226 359 D CA -0.236 53.805 54.000 0.068 0.000 0.918 359 D CB 0.322 41.134 40.800 0.020 0.000 1.043 359 D HN 0.450 nan 8.370 nan 0.000 0.506 360 Y N 4.241 124.530 120.300 -0.019 0.000 2.193 360 Y HA -0.253 4.298 4.550 0.001 0.000 0.285 360 Y C 1.625 177.484 175.900 -0.068 0.000 1.166 360 Y CA 1.635 59.720 58.100 -0.026 0.000 1.181 360 Y CB 0.222 38.676 38.460 -0.010 0.000 0.976 360 Y HN 0.442 nan 8.280 nan 0.000 0.520 361 N N -0.540 118.172 118.700 0.019 0.000 2.463 361 N HA -0.026 4.714 4.740 0.001 0.000 0.181 361 N C 1.570 176.985 175.510 -0.159 0.000 1.078 361 N CA 0.663 53.643 53.050 -0.117 0.000 0.902 361 N CB -0.141 38.219 38.487 -0.212 0.000 0.970 361 N HN 0.437 nan 8.380 nan 0.000 0.451 362 R N 0.237 120.642 120.500 -0.158 0.000 2.175 362 R HA 0.220 4.561 4.340 0.001 0.000 0.202 362 R C 0.622 176.810 176.300 -0.186 0.000 1.018 362 R CA 0.133 56.085 56.100 -0.247 0.000 1.029 362 R CB 0.383 30.435 30.300 -0.414 0.000 0.959 362 R HN 0.014 nan 8.270 nan 0.000 0.480 363 S N -0.763 114.866 115.700 -0.117 0.000 2.640 363 S HA 0.567 5.037 4.470 0.001 0.000 0.262 363 S C 0.217 174.739 174.600 -0.129 0.000 1.232 363 S CA 0.106 58.268 58.200 -0.063 0.000 0.988 363 S CB 1.388 64.539 63.200 -0.082 0.000 1.034 363 S HN 0.512 nan 8.310 nan 0.000 0.569 364 G N 0.167 108.906 108.800 -0.102 0.000 2.402 364 G HA2 0.306 4.267 3.960 0.001 0.000 0.666 364 G HA3 0.306 4.267 3.960 0.001 0.000 0.666 364 G C -0.641 174.239 174.900 -0.035 0.000 1.402 364 G CA -0.455 44.579 45.100 -0.109 0.000 0.920 364 G HN 0.963 nan 8.290 nan 0.000 0.651 365 T N -1.009 113.532 114.554 -0.023 0.000 2.888 365 T HA 0.778 5.129 4.350 0.001 0.000 0.284 365 T C 0.409 175.133 174.700 0.041 0.000 1.017 365 T CA -0.710 61.397 62.100 0.013 0.000 1.022 365 T CB 1.718 70.600 68.868 0.023 0.000 1.013 365 T HN 0.726 nan 8.240 nan 0.000 0.465 366 R N 1.596 122.124 120.500 0.048 0.000 2.543 366 R HA 0.256 4.597 4.340 0.001 0.000 0.277 366 R C 0.233 176.643 176.300 0.183 0.000 1.074 366 R CA -0.483 55.670 56.100 0.090 0.000 1.076 366 R CB 0.263 30.601 30.300 0.063 0.000 0.993 366 R HN 0.889 nan 8.270 nan 0.000 0.459 367 K N 2.099 122.602 120.400 0.171 0.000 3.419 367 K HA -0.228 4.093 4.320 0.001 0.000 0.272 367 K C 0.634 177.318 176.600 0.140 0.000 0.973 367 K CA 1.083 57.460 56.287 0.150 0.000 0.749 367 K CB -0.481 32.102 32.500 0.139 0.000 1.403 367 K HN 0.835 nan 8.250 nan 0.000 0.456 368 E N -0.297 119.973 120.200 0.116 0.000 2.358 368 E HA -0.166 4.185 4.350 0.001 0.000 0.195 368 E C 0.733 177.377 176.600 0.074 0.000 1.010 368 E CA 0.824 57.279 56.400 0.092 0.000 0.856 368 E CB 0.061 29.801 29.700 0.067 0.000 0.795 368 E HN 0.622 nan 8.360 nan 0.000 0.504 369 E N 1.415 121.659 120.200 0.073 0.000 2.065 369 E HA -0.168 4.183 4.350 0.001 0.000 0.201 369 E C 0.946 177.565 176.600 0.031 0.000 1.016 369 E CA 1.245 57.680 56.400 0.059 0.000 0.818 369 E CB -0.215 29.512 29.700 0.045 0.000 0.749 369 E HN 0.308 nan 8.360 nan 0.000 0.453 370 L N 1.198 122.423 121.223 0.002 0.000 2.865 370 L HA 0.191 4.532 4.340 0.001 0.000 0.233 370 L C 0.687 177.555 176.870 -0.003 0.000 1.320 370 L CA -0.077 54.756 54.840 -0.012 0.000 1.225 370 L CB 0.261 42.293 42.059 -0.045 0.000 1.542 370 L HN 0.115 nan 8.230 nan 0.000 0.432 371 L N -1.446 119.790 121.223 0.022 0.000 3.066 371 L HA 0.194 4.535 4.340 0.001 0.000 0.272 371 L C 0.748 177.643 176.870 0.040 0.000 1.101 371 L CA 0.155 55.015 54.840 0.033 0.000 1.022 371 L CB 0.995 43.084 42.059 0.050 0.000 1.600 371 L HN 0.390 nan 8.230 nan 0.000 0.559 372 T N -2.202 112.377 114.554 0.043 0.000 2.932 372 T HA 0.477 4.828 4.350 0.001 0.000 0.289 372 T C 0.185 174.906 174.700 0.036 0.000 1.039 372 T CA -0.476 61.652 62.100 0.046 0.000 1.024 372 T CB 1.652 70.552 68.868 0.054 0.000 1.090 372 T HN 0.082 nan 8.240 nan 0.000 0.496 373 T N 0.409 114.983 114.554 0.033 0.000 2.900 373 T HA 0.113 4.464 4.350 0.001 0.000 0.307 373 T C 1.259 175.970 174.700 0.020 0.000 1.065 373 T CA -0.655 61.459 62.100 0.023 0.000 1.105 373 T CB 0.696 69.576 68.868 0.021 0.000 0.979 373 T HN 0.609 nan 8.240 nan 0.000 0.544 374 Q N 0.545 120.355 119.800 0.016 0.000 2.197 374 Q HA -0.202 4.139 4.340 0.001 0.000 0.207 374 Q C 1.961 177.965 176.000 0.008 0.000 0.984 374 Q CA 1.982 57.794 55.803 0.015 0.000 0.869 374 Q CB -0.214 28.530 28.738 0.009 0.000 0.906 374 Q HN 0.944 nan 8.270 nan 0.000 0.426 375 E N 0.128 120.327 120.200 -0.002 0.000 2.072 375 E HA -0.120 4.230 4.350 0.001 0.000 0.190 375 E C 1.780 178.344 176.600 -0.060 0.000 0.982 375 E CA 0.920 57.308 56.400 -0.021 0.000 0.803 375 E CB 0.031 29.724 29.700 -0.013 0.000 0.755 375 E HN 0.320 nan 8.360 nan 0.000 0.453 376 E N -0.178 119.996 120.200 -0.043 0.000 2.106 376 E HA -0.185 4.165 4.350 0.001 0.000 0.192 376 E C 1.942 178.490 176.600 -0.088 0.000 0.984 376 E CA 0.662 57.015 56.400 -0.080 0.000 0.806 376 E CB 0.018 29.729 29.700 0.018 0.000 0.750 376 E HN 0.196 nan 8.360 nan 0.000 0.458 377 L N 1.076 122.298 121.223 -0.002 0.000 2.141 377 L HA -0.164 4.177 4.340 0.001 0.000 0.209 377 L C 2.248 179.191 176.870 0.121 0.000 1.094 377 L CA 1.425 56.308 54.840 0.072 0.000 0.763 377 L CB -0.129 41.996 42.059 0.109 0.000 0.908 377 L HN 0.080 nan 8.230 nan 0.000 0.437 378 Q N -0.313 119.510 119.800 0.038 0.000 2.083 378 Q HA -0.186 4.155 4.340 0.001 0.000 0.198 378 Q C 2.196 178.180 176.000 -0.028 0.000 0.969 378 Q CA 1.440 57.266 55.803 0.039 0.000 0.838 378 Q CB -0.046 28.690 28.738 -0.003 0.000 0.900 378 Q HN 0.560 nan 8.270 nan 0.000 0.436 379 K N 0.053 120.308 120.400 -0.241 0.000 2.097 379 K HA -0.024 4.297 4.320 0.001 0.000 0.205 379 K C 2.189 178.481 176.600 -0.513 0.000 1.050 379 K CA 0.904 56.843 56.287 -0.579 0.000 0.938 379 K CB -0.063 31.655 32.500 -1.303 0.000 0.718 379 K HN 0.128 nan 8.250 nan 0.000 0.442 380 M N -0.795 118.624 119.600 -0.303 0.000 2.086 380 M HA -0.195 4.286 4.480 0.001 0.000 0.261 380 M C 1.772 178.133 176.300 0.102 0.000 1.067 380 M CA 1.781 57.099 55.300 0.029 0.000 1.116 380 M CB -0.304 32.307 32.600 0.018 0.000 1.348 380 M HN 0.265 nan 8.290 nan 0.000 0.407 381 W N 0.444 121.777 121.300 0.055 0.000 2.402 381 W HA -0.115 4.546 4.660 0.001 0.000 0.286 381 W C 1.985 178.560 176.519 0.094 0.000 1.221 381 W CA 0.758 58.153 57.345 0.083 0.000 1.257 381 W CB -0.203 29.282 29.460 0.041 0.000 1.120 381 W HN 0.151 nan 8.180 nan 0.000 0.551 382 I N -0.508 120.238 120.570 0.294 0.000 2.163 382 I HA -0.327 3.843 4.170 0.001 0.000 0.243 382 I C 2.305 178.559 176.117 0.228 0.000 1.085 382 I CA 1.103 62.535 61.300 0.220 0.000 1.347 382 I CB -0.784 37.306 38.000 0.150 0.000 1.044 382 I HN -0.046 nan 8.210 nan 0.000 0.408 383 L N 0.940 122.319 121.223 0.260 0.000 2.093 383 L HA -0.183 4.158 4.340 0.001 0.000 0.208 383 L C 2.627 179.601 176.870 0.173 0.000 1.085 383 L CA 1.659 56.639 54.840 0.233 0.000 0.755 383 L CB -0.552 41.693 42.059 0.310 0.000 0.904 383 L HN 0.097 nan 8.230 nan 0.000 0.435 384 R N -0.440 120.200 120.500 0.233 0.000 2.066 384 R HA -0.149 4.192 4.340 0.001 0.000 0.232 384 R C 2.256 178.719 176.300 0.271 0.000 1.131 384 R CA 1.512 57.773 56.100 0.268 0.000 0.955 384 R CB -0.183 30.164 30.300 0.078 0.000 0.851 384 R HN 0.265 nan 8.270 nan 0.000 0.432 385 K N 0.509 121.085 120.400 0.293 0.000 2.211 385 K HA -0.131 4.190 4.320 0.001 0.000 0.204 385 K C 1.979 178.678 176.600 0.165 0.000 1.047 385 K CA 1.684 58.120 56.287 0.249 0.000 0.935 385 K CB -0.172 32.461 32.500 0.220 0.000 0.728 385 K HN 0.487 nan 8.250 nan 0.000 0.452 386 I N -2.690 117.958 120.570 0.130 0.000 3.603 386 I HA 0.031 4.202 4.170 0.001 0.000 0.297 386 I C 1.469 177.579 176.117 -0.013 0.000 1.269 386 I CA 0.714 62.046 61.300 0.053 0.000 1.361 386 I CB 0.151 38.188 38.000 0.062 0.000 1.063 386 I HN -0.060 nan 8.210 nan 0.000 0.448 387 I N 0.380 120.970 120.570 0.035 0.000 3.708 387 I HA -0.042 4.129 4.170 0.001 0.000 0.302 387 I C 2.413 178.564 176.117 0.057 0.000 1.255 387 I CA 0.102 61.389 61.300 -0.021 0.000 1.362 387 I CB -0.545 37.389 38.000 -0.110 0.000 1.100 387 I HN 0.296 nan 8.210 nan 0.000 0.434 388 H N 2.893 121.995 119.070 0.053 0.000 2.265 388 H HA -0.151 4.406 4.556 0.001 0.000 0.293 388 H C -0.678 174.669 175.328 0.032 0.000 1.089 388 H CA 2.252 58.342 56.048 0.069 0.000 1.244 388 H CB -0.981 28.838 29.762 0.095 0.000 1.355 388 H HN 0.184 nan 8.280 nan 0.000 0.485 389 P HA 0.058 nan 4.420 nan 0.000 0.249 389 P C 0.346 177.652 177.300 0.011 0.000 1.229 389 P CA 0.347 63.507 63.100 0.099 0.000 0.788 389 P CB -0.061 31.685 31.700 0.076 0.000 1.072 390 M N -0.232 119.354 119.600 -0.023 0.000 2.241 390 M HA 0.327 4.808 4.480 0.001 0.000 0.335 390 M C 1.103 177.379 176.300 -0.041 0.000 1.122 390 M CA -0.297 54.966 55.300 -0.061 0.000 1.164 390 M CB 0.516 33.046 32.600 -0.117 0.000 1.459 390 M HN -0.083 nan 8.290 nan 0.000 0.461 391 G N 0.743 109.519 108.800 -0.040 0.000 2.527 391 G HA2 0.123 4.084 3.960 0.001 0.000 0.248 391 G HA3 0.123 4.084 3.960 0.001 0.000 0.248 391 G C 0.715 175.605 174.900 -0.017 0.000 1.231 391 G CA -0.490 44.594 45.100 -0.026 0.000 0.838 391 G HN 0.963 nan 8.290 nan 0.000 0.570 392 E N 1.032 121.226 120.200 -0.009 0.000 2.110 392 E HA -0.178 4.172 4.350 0.001 0.000 0.193 392 E C 1.956 178.562 176.600 0.010 0.000 0.988 392 E CA 1.010 57.414 56.400 0.006 0.000 0.804 392 E CB -0.200 29.504 29.700 0.007 0.000 0.745 392 E HN 0.600 nan 8.360 nan 0.000 0.458 393 I N 1.855 122.424 120.570 -0.001 0.000 2.286 393 I HA -0.187 3.983 4.170 0.001 0.000 0.245 393 I C 2.108 178.225 176.117 0.000 0.000 1.104 393 I CA 1.112 62.409 61.300 -0.006 0.000 1.397 393 I CB -0.319 37.672 38.000 -0.015 0.000 1.072 393 I HN 0.005 nan 8.210 nan 0.000 0.417 394 D N 1.425 121.823 120.400 -0.003 0.000 2.097 394 D HA -0.157 4.484 4.640 0.001 0.000 0.195 394 D C 2.299 178.619 176.300 0.032 0.000 0.989 394 D CA 1.778 55.780 54.000 0.002 0.000 0.827 394 D CB -0.031 40.750 40.800 -0.030 0.000 0.966 394 D HN 0.348 nan 8.370 nan 0.000 0.456 395 A N 0.401 123.228 122.820 0.012 0.000 2.019 395 A HA -0.163 4.158 4.320 0.001 0.000 0.219 395 A C 2.063 179.694 177.584 0.078 0.000 1.164 395 A CA 1.298 53.353 52.037 0.031 0.000 0.644 395 A CB -0.289 18.711 19.000 -0.001 0.000 0.805 395 A HN 0.127 nan 8.150 nan 0.000 0.449 396 M N -0.401 119.232 119.600 0.055 0.000 2.216 396 M HA 0.040 4.520 4.480 0.001 0.000 0.264 396 M C 1.757 178.074 176.300 0.027 0.000 1.080 396 M CA 1.555 56.879 55.300 0.040 0.000 1.153 396 M CB -0.427 32.189 32.600 0.028 0.000 1.356 396 M HN 0.479 nan 8.290 nan 0.000 0.432 397 E N -1.137 119.080 120.200 0.028 0.000 2.160 397 E HA -0.233 4.118 4.350 0.001 0.000 0.195 397 E C 1.768 178.396 176.600 0.048 0.000 0.991 397 E CA 1.292 57.700 56.400 0.014 0.000 0.810 397 E CB -0.350 29.357 29.700 0.011 0.000 0.742 397 E HN 0.517 nan 8.360 nan 0.000 0.466 398 F N 0.707 120.621 119.950 -0.060 0.000 2.325 398 F HA -0.039 4.488 4.527 0.001 0.000 0.299 398 F C 1.835 177.589 175.800 -0.077 0.000 1.090 398 F CA 0.791 58.753 58.000 -0.064 0.000 1.392 398 F CB 0.138 39.099 39.000 -0.065 0.000 1.053 398 F HN -0.077 nan 8.300 nan 0.000 0.521 399 L N -0.575 120.607 121.223 -0.068 0.000 2.168 399 L HA -0.026 4.314 4.340 0.001 0.000 0.203 399 L C 2.173 178.950 176.870 -0.156 0.000 1.078 399 L CA 0.744 55.487 54.840 -0.161 0.000 0.780 399 L CB -0.219 41.788 42.059 -0.088 0.000 0.939 399 L HN 0.064 nan 8.230 nan 0.000 0.451 400 I N 0.070 120.585 120.570 -0.092 0.000 2.361 400 I HA -0.312 3.858 4.170 0.001 0.000 0.251 400 I C 2.134 178.191 176.117 -0.100 0.000 1.133 400 I CA 1.340 62.597 61.300 -0.071 0.000 1.413 400 I CB -0.436 37.542 38.000 -0.037 0.000 1.073 400 I HN 0.363 nan 8.210 nan 0.000 0.424 401 N N 1.213 119.831 118.700 -0.137 0.000 2.084 401 N HA -0.192 4.549 4.740 0.001 0.000 0.190 401 N C 1.802 177.200 175.510 -0.187 0.000 1.030 401 N CA 1.464 54.423 53.050 -0.150 0.000 0.849 401 N CB 0.075 38.463 38.487 -0.165 0.000 1.012 401 N HN 0.063 nan 8.380 nan 0.000 0.423 402 K N -0.000 120.233 120.400 -0.278 0.000 2.217 402 K HA 0.037 4.358 4.320 0.001 0.000 0.202 402 K C 1.708 178.196 176.600 -0.186 0.000 1.051 402 K CA 0.483 56.609 56.287 -0.269 0.000 0.952 402 K CB -0.051 32.217 32.500 -0.387 0.000 0.736 402 K HN 0.361 nan 8.250 nan 0.000 0.453 403 L N 0.058 121.185 121.223 -0.160 0.000 2.375 403 L HA 0.079 4.420 4.340 0.001 0.000 0.215 403 L C 1.958 178.781 176.870 -0.078 0.000 1.108 403 L CA 0.185 54.955 54.840 -0.117 0.000 0.830 403 L CB -0.149 41.849 42.059 -0.101 0.000 0.959 403 L HN -0.030 nan 8.230 nan 0.000 0.457 404 A N -0.611 122.166 122.820 -0.072 0.000 2.235 404 A HA 0.022 4.343 4.320 0.001 0.000 0.208 404 A C 1.968 179.527 177.584 -0.043 0.000 1.172 404 A CA 0.677 52.687 52.037 -0.045 0.000 0.786 404 A CB -0.256 18.721 19.000 -0.037 0.000 0.804 404 A HN 0.386 nan 8.150 nan 0.000 0.479 405 M N -0.986 118.580 119.600 -0.056 0.000 2.421 405 M HA 0.095 4.576 4.480 0.001 0.000 0.258 405 M C 0.899 177.179 176.300 -0.034 0.000 1.122 405 M CA 1.023 56.296 55.300 -0.046 0.000 1.078 405 M CB 0.510 33.075 32.600 -0.058 0.000 1.380 405 M HN 0.474 nan 8.290 nan 0.000 0.499 406 T N -2.583 111.947 114.554 -0.040 0.000 2.574 406 T HA 0.389 4.740 4.350 0.001 0.000 0.224 406 T C 0.432 175.117 174.700 -0.026 0.000 0.792 406 T CA -0.807 61.277 62.100 -0.025 0.000 1.317 406 T CB 1.893 70.747 68.868 -0.024 0.000 1.590 406 T HN -0.132 nan 8.240 nan 0.000 0.456 407 K N -0.467 119.916 120.400 -0.028 0.000 3.959 407 K HA 0.448 4.769 4.320 0.001 0.000 0.251 407 K C 1.062 177.628 176.600 -0.056 0.000 1.293 407 K CA 0.493 56.766 56.287 -0.023 0.000 1.563 407 K CB 0.692 33.193 32.500 0.002 0.000 2.393 407 K HN 0.571 nan 8.250 nan 0.000 0.488 408 T N -0.212 114.306 114.554 -0.060 0.000 3.491 408 T HA 0.162 4.513 4.350 0.001 0.000 0.284 408 T C 0.671 175.295 174.700 -0.126 0.000 0.905 408 T CA -0.232 61.785 62.100 -0.138 0.000 1.017 408 T CB -0.148 68.683 68.868 -0.063 0.000 1.202 408 T HN 0.193 nan 8.240 nan 0.000 0.518 409 N N 1.711 120.436 118.700 0.041 0.000 2.446 409 N HA 0.031 4.771 4.740 0.001 0.000 0.179 409 N C 0.390 175.991 175.510 0.151 0.000 1.054 409 N CA 0.844 53.993 53.050 0.164 0.000 0.905 409 N CB 0.127 38.697 38.487 0.138 0.000 0.973 409 N HN 0.413 nan 8.380 nan 0.000 0.448 410 D N 0.104 120.552 120.400 0.080 0.000 2.348 410 D HA -0.053 4.588 4.640 0.001 0.000 0.211 410 D C 1.308 177.654 176.300 0.076 0.000 0.998 410 D CA 0.438 54.507 54.000 0.115 0.000 0.873 410 D CB 0.094 40.939 40.800 0.074 0.000 0.925 410 D HN 0.235 nan 8.370 nan 0.000 0.524 411 D N -0.798 119.570 120.400 -0.053 0.000 2.137 411 D HA -0.116 4.524 4.640 0.001 0.000 0.202 411 D C 1.529 177.770 176.300 -0.098 0.000 0.970 411 D CA 0.798 54.700 54.000 -0.163 0.000 0.837 411 D CB 0.050 40.638 40.800 -0.354 0.000 0.981 411 D HN -0.025 nan 8.370 nan 0.000 0.475 412 F N -0.280 119.720 119.950 0.085 0.000 2.146 412 F HA 0.007 4.534 4.527 0.001 0.000 0.298 412 F C 1.991 177.868 175.800 0.130 0.000 1.096 412 F CA 0.566 58.624 58.000 0.097 0.000 1.275 412 F CB -0.899 38.166 39.000 0.108 0.000 1.008 412 F HN 0.031 nan 8.300 nan 0.000 0.480 413 F N 1.041 121.110 119.950 0.198 0.000 2.206 413 F HA -0.108 4.420 4.527 0.001 0.000 0.298 413 F C 2.421 178.265 175.800 0.073 0.000 1.090 413 F CA 1.475 59.544 58.000 0.115 0.000 1.323 413 F CB -0.497 38.554 39.000 0.086 0.000 1.028 413 F HN 0.001 nan 8.300 nan 0.000 0.492 414 E N -0.049 120.110 120.200 -0.068 0.000 2.208 414 E HA -0.221 4.130 4.350 0.001 0.000 0.193 414 E C 2.078 178.602 176.600 -0.128 0.000 0.988 414 E CA 0.989 57.285 56.400 -0.174 0.000 0.828 414 E CB -0.158 29.503 29.700 -0.065 0.000 0.763 414 E HN 0.476 nan 8.360 nan 0.000 0.478 415 M N -0.068 119.511 119.600 -0.036 0.000 2.200 415 M HA -0.018 4.463 4.480 0.001 0.000 0.265 415 M C 1.888 178.191 176.300 0.004 0.000 1.066 415 M CA 1.240 56.546 55.300 0.009 0.000 1.127 415 M CB 0.039 32.700 32.600 0.102 0.000 1.379 415 M HN 0.004 nan 8.290 nan 0.000 0.420 416 M N 0.626 120.220 119.600 -0.009 0.000 2.696 416 M HA 0.022 4.503 4.480 0.001 0.000 0.220 416 M C -0.096 176.132 176.300 -0.120 0.000 1.133 416 M CA 0.225 55.511 55.300 -0.025 0.000 1.016 416 M CB -0.490 32.132 32.600 0.036 0.000 1.740 416 M HN 0.156 nan 8.290 nan 0.000 0.502 417 K N 0.000 120.297 120.400 -0.172 0.000 2.780 417 K HA 0.000 4.321 4.320 0.001 0.000 0.191 417 K CA 0.000 56.174 56.287 -0.189 0.000 0.838 417 K CB 0.000 32.444 32.500 -0.092 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543