REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xpu_1_C 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 0.000 176.381 176.300 0.135 0.000 1.140 1 M CA 0.000 55.382 55.300 0.137 0.000 0.988 1 M CB 0.000 32.672 32.600 0.120 0.000 1.302 2 N N 0.854 119.665 118.700 0.185 0.000 2.292 2 N HA -0.029 4.712 4.740 0.002 0.000 0.258 2 N C 0.288 175.852 175.510 0.090 0.000 1.261 2 N CA 0.073 53.227 53.050 0.173 0.000 0.845 2 N CB 0.763 39.326 38.487 0.127 0.000 1.064 2 N HN 0.666 nan 8.380 nan 0.000 0.471 3 L N 4.619 125.887 121.223 0.075 0.000 2.072 3 L HA -0.057 4.284 4.340 0.002 0.000 0.205 3 L C 2.194 179.079 176.870 0.025 0.000 1.079 3 L CA 1.747 56.601 54.840 0.022 0.000 0.752 3 L CB -0.923 41.136 42.059 0.000 0.000 0.906 3 L HN 0.661 nan 8.230 nan 0.000 0.436 4 T N -0.424 114.153 114.554 0.039 0.000 2.788 4 T HA -0.181 4.170 4.350 0.002 0.000 0.268 4 T C 1.726 176.438 174.700 0.020 0.000 1.044 4 T CA 1.733 63.850 62.100 0.029 0.000 1.139 4 T CB -0.172 68.719 68.868 0.038 0.000 0.867 4 T HN 0.458 nan 8.240 nan 0.000 0.454 5 E N 0.482 120.698 120.200 0.027 0.000 2.072 5 E HA -0.031 4.320 4.350 0.002 0.000 0.191 5 E C 2.212 178.820 176.600 0.014 0.000 0.985 5 E CA 0.762 57.174 56.400 0.020 0.000 0.801 5 E CB -0.221 29.496 29.700 0.029 0.000 0.750 5 E HN 0.401 nan 8.360 nan 0.000 0.452 6 L N 0.821 122.053 121.223 0.015 0.000 2.131 6 L HA -0.198 4.143 4.340 0.002 0.000 0.210 6 L C 2.321 179.192 176.870 0.002 0.000 1.092 6 L CA 1.154 55.997 54.840 0.006 0.000 0.759 6 L CB -0.130 41.929 42.059 0.000 0.000 0.903 6 L HN 0.023 nan 8.230 nan 0.000 0.435 7 K N -0.547 119.854 120.400 0.001 0.000 2.296 7 K HA -0.043 4.279 4.320 0.002 0.000 0.200 7 K C 1.185 177.780 176.600 -0.008 0.000 1.048 7 K CA 0.600 56.885 56.287 -0.004 0.000 0.966 7 K CB 0.083 32.579 32.500 -0.007 0.000 0.754 7 K HN 0.263 nan 8.250 nan 0.000 0.466 8 N N 0.740 119.437 118.700 -0.005 0.000 2.280 8 N HA -0.026 4.716 4.740 0.002 0.000 0.192 8 N C -0.322 175.185 175.510 -0.006 0.000 1.109 8 N CA 0.328 53.374 53.050 -0.008 0.000 0.855 8 N CB 0.626 39.110 38.487 -0.005 0.000 0.974 8 N HN 0.173 nan 8.380 nan 0.000 0.482 9 T N -0.190 114.362 114.554 -0.004 0.000 2.869 9 T HA 0.387 4.738 4.350 0.002 0.000 0.295 9 T C -2.637 172.059 174.700 -0.005 0.000 0.987 9 T CA -1.767 60.331 62.100 -0.004 0.000 1.109 9 T CB 1.408 70.275 68.868 -0.002 0.000 0.932 9 T HN -0.134 nan 8.240 nan 0.000 0.518 10 P HA 0.039 nan 4.420 nan 0.000 0.266 10 P C 1.218 178.515 177.300 -0.005 0.000 1.193 10 P CA -0.372 62.724 63.100 -0.007 0.000 0.770 10 P CB 0.366 32.062 31.700 -0.007 0.000 0.836 11 V N 1.905 121.816 119.914 -0.006 0.000 2.343 11 V HA -0.271 3.851 4.120 0.002 0.000 0.247 11 V C 2.363 178.456 176.094 -0.003 0.000 1.051 11 V CA 2.564 64.862 62.300 -0.003 0.000 1.036 11 V CB -1.693 30.128 31.823 -0.004 0.000 0.654 11 V HN 0.719 nan 8.190 nan 0.000 0.451 12 S N 0.827 116.524 115.700 -0.004 0.000 2.365 12 S HA -0.312 4.159 4.470 0.002 0.000 0.225 12 S C 1.818 176.416 174.600 -0.004 0.000 1.039 12 S CA 1.998 60.196 58.200 -0.003 0.000 1.033 12 S CB -0.611 62.586 63.200 -0.004 0.000 0.887 12 S HN 0.752 nan 8.310 nan 0.000 0.447 13 E N 1.031 121.228 120.200 -0.004 0.000 2.107 13 E HA 0.087 4.439 4.350 0.002 0.000 0.191 13 E C 2.164 178.761 176.600 -0.005 0.000 0.982 13 E CA 0.775 57.172 56.400 -0.005 0.000 0.809 13 E CB -0.315 29.382 29.700 -0.005 0.000 0.756 13 E HN 0.445 nan 8.360 nan 0.000 0.459 14 L N 0.958 122.179 121.223 -0.004 0.000 2.131 14 L HA -0.183 4.158 4.340 0.002 0.000 0.210 14 L C 2.242 179.110 176.870 -0.003 0.000 1.092 14 L CA 0.909 55.747 54.840 -0.003 0.000 0.759 14 L CB -0.064 41.995 42.059 0.000 0.000 0.903 14 L HN 0.164 nan 8.230 nan 0.000 0.435 15 I N -0.840 119.729 120.570 -0.001 0.000 2.202 15 I HA -0.281 3.891 4.170 0.002 0.000 0.242 15 I C 2.603 178.718 176.117 -0.004 0.000 1.091 15 I CA 1.691 62.991 61.300 0.000 0.000 1.368 15 I CB -0.562 37.439 38.000 0.002 0.000 1.058 15 I HN 0.396 nan 8.210 nan 0.000 0.410 16 T N -0.012 114.539 114.554 -0.006 0.000 2.746 16 T HA -0.226 4.126 4.350 0.002 0.000 0.267 16 T C 1.963 176.655 174.700 -0.013 0.000 1.039 16 T CA 1.115 63.210 62.100 -0.008 0.000 1.142 16 T CB -0.847 68.017 68.868 -0.007 0.000 0.866 16 T HN 0.327 nan 8.240 nan 0.000 0.444 17 L N 1.289 122.503 121.223 -0.015 0.000 2.043 17 L HA 0.037 4.378 4.340 0.002 0.000 0.212 17 L C 2.784 179.636 176.870 -0.030 0.000 1.075 17 L CA 1.956 56.782 54.840 -0.024 0.000 0.752 17 L CB -0.916 41.129 42.059 -0.024 0.000 0.891 17 L HN 0.472 nan 8.230 nan 0.000 0.432 18 G N -1.291 107.496 108.800 -0.021 0.000 2.394 18 G HA2 -0.218 3.744 3.960 0.002 0.000 0.215 18 G HA3 -0.218 3.744 3.960 0.002 0.000 0.215 18 G C 1.341 176.231 174.900 -0.017 0.000 1.165 18 G CA 0.613 45.701 45.100 -0.020 0.000 0.784 18 G HN 0.482 nan 8.290 nan 0.000 0.535 19 E N 0.808 121.001 120.200 -0.012 0.000 2.204 19 E HA -0.091 4.260 4.350 0.002 0.000 0.195 19 E C 1.512 178.104 176.600 -0.013 0.000 0.990 19 E CA 0.631 57.026 56.400 -0.009 0.000 0.821 19 E CB 0.006 29.702 29.700 -0.006 0.000 0.750 19 E HN 0.287 nan 8.360 nan 0.000 0.477 20 N N -0.184 118.505 118.700 -0.019 0.000 2.449 20 N HA 0.038 4.780 4.740 0.002 0.000 0.191 20 N C 0.883 176.375 175.510 -0.029 0.000 1.161 20 N CA 0.567 53.604 53.050 -0.022 0.000 0.863 20 N CB 0.295 38.769 38.487 -0.023 0.000 0.980 20 N HN 0.241 nan 8.380 nan 0.000 0.458 21 M N -1.693 117.888 119.600 -0.031 0.000 2.313 21 M HA 0.243 4.724 4.480 0.002 0.000 0.273 21 M C 0.841 177.128 176.300 -0.023 0.000 1.049 21 M CA 0.018 55.295 55.300 -0.038 0.000 1.004 21 M CB 0.911 33.477 32.600 -0.056 0.000 1.461 21 M HN 0.138 nan 8.290 nan 0.000 0.514 22 G N 1.430 110.221 108.800 -0.015 0.000 2.176 22 G HA2 -0.215 3.746 3.960 0.002 0.000 0.232 22 G HA3 -0.215 3.746 3.960 0.002 0.000 0.232 22 G C -0.029 174.869 174.900 -0.004 0.000 0.986 22 G CA -0.476 44.619 45.100 -0.008 0.000 0.643 22 G HN 0.346 nan 8.290 nan 0.000 0.522 23 L N 1.370 122.590 121.223 -0.005 0.000 2.410 23 L HA 0.436 4.778 4.340 0.002 0.000 0.273 23 L C 0.535 177.408 176.870 0.005 0.000 1.144 23 L CA 0.146 54.987 54.840 0.003 0.000 0.863 23 L CB 0.638 42.699 42.059 0.003 0.000 1.140 23 L HN 0.263 nan 8.230 nan 0.000 0.463 24 E N 3.474 123.680 120.200 0.009 0.000 2.183 24 E HA 0.337 4.688 4.350 0.002 0.000 0.271 24 E C -0.795 175.812 176.600 0.013 0.000 0.919 24 E CA -0.888 55.517 56.400 0.009 0.000 0.781 24 E CB 1.108 30.813 29.700 0.007 0.000 1.140 24 E HN 0.462 nan 8.360 nan 0.000 0.402 25 N N 2.177 120.884 118.700 0.011 0.000 2.573 25 N HA -0.161 4.580 4.740 0.002 0.000 0.275 25 N C -0.858 174.662 175.510 0.017 0.000 1.208 25 N CA 0.399 53.457 53.050 0.013 0.000 0.688 25 N CB -0.826 37.669 38.487 0.013 0.000 0.882 25 N HN 0.440 nan 8.380 nan 0.000 0.548 26 L N -0.367 120.866 121.223 0.015 0.000 2.840 26 L HA 0.432 4.773 4.340 0.002 0.000 0.249 26 L C 2.138 179.016 176.870 0.013 0.000 1.119 26 L CA 0.821 55.672 54.840 0.018 0.000 0.930 26 L CB -0.215 41.855 42.059 0.019 0.000 1.295 26 L HN 0.459 nan 8.230 nan 0.000 0.534 27 A N 1.122 123.948 122.820 0.009 0.000 1.929 27 A HA -0.227 4.095 4.320 0.002 0.000 0.221 27 A C 1.541 179.128 177.584 0.005 0.000 1.211 27 A CA 1.801 53.841 52.037 0.006 0.000 0.657 27 A CB -0.522 18.480 19.000 0.004 0.000 0.827 27 A HN 0.465 nan 8.150 nan 0.000 0.462 28 R N -1.022 119.482 120.500 0.006 0.000 3.463 28 R HA 0.574 4.915 4.340 0.002 0.000 0.303 28 R C -1.033 175.271 176.300 0.007 0.000 1.370 28 R CA 0.025 56.128 56.100 0.005 0.000 1.524 28 R CB 0.261 30.563 30.300 0.004 0.000 1.389 28 R HN 0.434 nan 8.270 nan 0.000 0.640 29 M N 0.701 120.306 119.600 0.009 0.000 2.501 29 M HA 0.424 4.906 4.480 0.002 0.000 0.293 29 M C -0.297 176.009 176.300 0.009 0.000 1.192 29 M CA -0.994 54.313 55.300 0.012 0.000 0.886 29 M CB 2.859 35.473 32.600 0.023 0.000 1.710 29 M HN 0.154 nan 8.290 nan 0.000 0.457 30 R N 1.323 121.827 120.500 0.007 0.000 2.583 30 R HA -0.023 4.319 4.340 0.002 0.000 0.274 30 R C 0.944 177.250 176.300 0.010 0.000 0.998 30 R CA 0.120 56.221 56.100 0.002 0.000 1.081 30 R CB 0.353 30.650 30.300 -0.005 0.000 0.940 30 R HN 0.659 nan 8.270 nan 0.000 0.413 31 K N 2.319 122.722 120.400 0.004 0.000 2.173 31 K HA -0.308 4.013 4.320 0.002 0.000 0.207 31 K C 1.228 177.842 176.600 0.023 0.000 1.046 31 K CA 1.873 58.165 56.287 0.009 0.000 0.929 31 K CB 0.218 32.718 32.500 -0.001 0.000 0.720 31 K HN 0.436 nan 8.250 nan 0.000 0.453 32 Q N 0.499 120.311 119.800 0.021 0.000 2.137 32 Q HA -0.070 4.271 4.340 0.002 0.000 0.198 32 Q C 1.335 177.384 176.000 0.081 0.000 0.960 32 Q CA 1.327 57.153 55.803 0.038 0.000 0.847 32 Q CB 0.128 28.869 28.738 0.005 0.000 0.915 32 Q HN 0.307 nan 8.270 nan 0.000 0.448 33 D N -0.409 120.027 120.400 0.060 0.000 2.350 33 D HA -0.062 4.580 4.640 0.002 0.000 0.216 33 D C 1.287 177.669 176.300 0.137 0.000 0.968 33 D CA 0.747 54.801 54.000 0.092 0.000 0.894 33 D CB 0.217 41.046 40.800 0.049 0.000 0.909 33 D HN 0.317 nan 8.370 nan 0.000 0.520 34 I N -0.276 120.356 120.570 0.103 0.000 2.685 34 I HA -0.030 4.141 4.170 0.002 0.000 0.251 34 I C 2.173 178.343 176.117 0.088 0.000 1.102 34 I CA 0.072 61.421 61.300 0.083 0.000 1.442 34 I CB 0.207 38.234 38.000 0.045 0.000 1.194 34 I HN -0.173 nan 8.210 nan 0.000 0.448 35 I N 0.651 121.269 120.570 0.080 0.000 2.315 35 I HA -0.346 3.825 4.170 0.002 0.000 0.251 35 I C 2.413 178.582 176.117 0.087 0.000 1.125 35 I CA 1.681 63.016 61.300 0.059 0.000 1.392 35 I CB -0.288 37.740 38.000 0.046 0.000 1.065 35 I HN 0.202 nan 8.210 nan 0.000 0.424 36 F N 1.382 121.336 119.950 0.007 0.000 2.128 36 F HA -0.130 4.399 4.527 0.003 0.000 0.295 36 F C 2.472 178.323 175.800 0.084 0.000 1.100 36 F CA 1.318 59.348 58.000 0.050 0.000 1.260 36 F CB -0.363 38.698 39.000 0.102 0.000 1.009 36 F HN -0.011 nan 8.300 nan 0.000 0.476 37 A N -0.019 122.871 122.820 0.116 0.000 1.969 37 A HA -0.122 4.199 4.320 0.002 0.000 0.218 37 A C 2.073 179.645 177.584 -0.020 0.000 1.169 37 A CA 1.737 53.794 52.037 0.033 0.000 0.635 37 A CB -1.055 17.994 19.000 0.082 0.000 0.810 37 A HN 0.384 nan 8.150 nan 0.000 0.445 38 I N -0.233 120.326 120.570 -0.018 0.000 2.315 38 I HA -0.204 3.967 4.170 0.002 0.000 0.248 38 I C 2.316 178.417 176.117 -0.027 0.000 1.117 38 I CA 1.026 62.307 61.300 -0.031 0.000 1.404 38 I CB -0.254 37.729 38.000 -0.028 0.000 1.071 38 I HN 0.272 nan 8.210 nan 0.000 0.419 39 L N -0.380 120.785 121.223 -0.098 0.000 2.109 39 L HA -0.183 4.159 4.340 0.002 0.000 0.207 39 L C 2.472 179.395 176.870 0.088 0.000 1.086 39 L CA 1.065 55.820 54.840 -0.143 0.000 0.760 39 L CB -0.506 41.158 42.059 -0.659 0.000 0.910 39 L HN 0.130 nan 8.230 nan 0.000 0.437 40 K N -0.005 120.372 120.400 -0.039 0.000 2.001 40 K HA -0.146 4.176 4.320 0.002 0.000 0.208 40 K C 2.061 178.673 176.600 0.019 0.000 1.048 40 K CA 1.318 57.581 56.287 -0.041 0.000 0.932 40 K CB -0.162 32.189 32.500 -0.248 0.000 0.715 40 K HN 0.023 nan 8.250 nan 0.000 0.437 41 Q N 0.250 120.058 119.800 0.014 0.000 2.557 41 Q HA -0.100 4.241 4.340 0.002 0.000 0.217 41 Q C -0.397 175.651 176.000 0.079 0.000 0.978 41 Q CA 0.565 56.385 55.803 0.029 0.000 0.950 41 Q CB -0.230 28.510 28.738 0.005 0.000 0.991 41 Q HN 0.472 nan 8.270 nan 0.000 0.533 42 H N -0.583 118.483 119.070 -0.007 0.000 2.746 42 H HA 0.395 4.952 4.556 0.002 0.000 0.269 42 H C -0.486 174.845 175.328 0.005 0.000 1.248 42 H CA -0.433 55.613 56.048 -0.003 0.000 1.258 42 H CB 0.492 30.250 29.762 -0.006 0.000 1.441 42 H HN 0.041 nan 8.280 nan 0.000 0.508 43 A N 5.219 128.128 122.820 0.149 0.000 3.154 43 A HA 0.241 4.562 4.320 0.002 0.000 0.310 43 A C 0.399 177.998 177.584 0.025 0.000 1.093 43 A CA -0.442 51.618 52.037 0.037 0.000 1.006 43 A CB 0.000 19.012 19.000 0.019 0.000 1.084 43 A HN 0.711 nan 8.150 nan 0.000 0.549 44 K N -0.750 119.654 120.400 0.007 0.000 2.792 44 K HA 0.208 4.529 4.320 0.002 0.000 0.250 44 K C 0.115 176.664 176.600 -0.084 0.000 1.844 44 K CA -0.187 56.102 56.287 0.002 0.000 1.005 44 K CB 0.172 32.727 32.500 0.092 0.000 2.199 44 K HN 0.230 nan 8.250 nan 0.000 0.360 45 S N 2.116 117.751 115.700 -0.108 0.000 3.106 45 S HA -0.011 4.460 4.470 0.002 0.000 0.363 45 S C 0.552 175.036 174.600 -0.194 0.000 1.191 45 S CA 0.155 58.281 58.200 -0.124 0.000 1.191 45 S CB -0.013 63.144 63.200 -0.072 0.000 0.884 45 S HN 0.507 nan 8.310 nan 0.000 0.526 46 G N 2.158 110.887 108.800 -0.117 0.000 3.316 46 G HA2 0.349 4.310 3.960 0.002 0.000 0.255 46 G HA3 0.349 4.310 3.960 0.002 0.000 0.255 46 G C 0.422 175.239 174.900 -0.138 0.000 0.880 46 G CA -0.314 44.717 45.100 -0.116 0.000 1.956 46 G HN 0.865 nan 8.290 nan 0.000 0.634 47 E N -0.466 119.592 120.200 -0.237 0.000 1.201 47 E HA -0.121 4.231 4.350 0.002 0.000 0.199 47 E C 0.476 176.638 176.600 -0.729 0.000 0.810 47 E CA 0.015 56.179 56.400 -0.393 0.000 0.897 47 E CB -0.496 29.078 29.700 -0.210 0.000 4.595 47 E HN 0.333 nan 8.360 nan 0.000 0.578 48 D N 0.565 120.714 120.400 -0.419 0.000 2.384 48 D HA -0.049 4.593 4.640 0.002 0.000 0.222 48 D C 0.580 176.681 176.300 -0.331 0.000 0.976 48 D CA 0.724 54.544 54.000 -0.300 0.000 0.915 48 D CB -0.011 40.755 40.800 -0.057 0.000 0.896 48 D HN 0.233 nan 8.370 nan 0.000 0.523 49 I N -0.206 120.108 120.570 -0.427 0.000 2.204 49 I HA 0.199 4.370 4.170 0.002 0.000 0.291 49 I C -0.752 175.203 176.117 -0.271 0.000 1.153 49 I CA -0.490 60.659 61.300 -0.252 0.000 1.546 49 I CB -0.921 37.009 38.000 -0.118 0.000 1.490 49 I HN -0.266 nan 8.210 nan 0.000 0.697 50 F N 2.727 122.686 119.950 0.016 0.000 2.391 50 F HA 0.731 5.259 4.527 0.002 0.000 0.359 50 F C 1.204 177.015 175.800 0.018 0.000 1.122 50 F CA -0.636 57.379 58.000 0.025 0.000 1.120 50 F CB 1.145 40.159 39.000 0.023 0.000 1.142 50 F HN 0.453 nan 8.300 nan 0.000 0.483 51 G N 1.356 110.285 108.800 0.214 0.000 2.521 51 G HA2 0.537 4.498 3.960 0.002 0.000 0.323 51 G HA3 0.537 4.498 3.960 0.002 0.000 0.323 51 G C -1.790 173.187 174.900 0.127 0.000 1.211 51 G CA -0.385 44.797 45.100 0.138 0.000 0.979 51 G HN 0.553 nan 8.290 nan 0.000 0.490 52 D N -2.372 118.086 120.400 0.097 0.000 2.706 52 D HA 0.559 5.201 4.640 0.002 0.000 0.227 52 D C -0.199 176.148 176.300 0.077 0.000 1.233 52 D CA 0.677 54.722 54.000 0.076 0.000 0.768 52 D CB 1.326 42.166 40.800 0.067 0.000 1.490 52 D HN 1.126 nan 8.370 nan 0.000 0.458 53 G N -0.043 108.800 108.800 0.071 0.000 2.316 53 G HA2 0.418 4.379 3.960 0.002 0.000 0.296 53 G HA3 0.418 4.379 3.960 0.002 0.000 0.296 53 G C -1.682 173.269 174.900 0.085 0.000 1.399 53 G CA -0.445 44.715 45.100 0.099 0.000 0.833 53 G HN 0.557 nan 8.290 nan 0.000 0.565 54 V N 0.763 120.759 119.914 0.136 0.000 2.465 54 V HA 0.490 4.612 4.120 0.002 0.000 0.279 54 V C 0.483 176.587 176.094 0.018 0.000 1.045 54 V CA -0.585 61.745 62.300 0.051 0.000 0.938 54 V CB 1.273 33.110 31.823 0.022 0.000 0.986 54 V HN 0.786 nan 8.190 nan 0.000 0.467 55 L N 4.769 125.980 121.223 -0.020 0.000 2.410 55 L HA 0.342 4.683 4.340 0.002 0.000 0.273 55 L C 0.221 177.070 176.870 -0.035 0.000 1.152 55 L CA 0.716 55.549 54.840 -0.013 0.000 0.855 55 L CB 0.567 42.608 42.059 -0.029 0.000 1.129 55 L HN 0.829 nan 8.230 nan 0.000 0.463 56 E N 5.747 125.941 120.200 -0.010 0.000 2.331 56 E HA 0.301 4.652 4.350 0.002 0.000 0.243 56 E C -0.868 175.682 176.600 -0.082 0.000 0.925 56 E CA -0.567 55.814 56.400 -0.032 0.000 0.760 56 E CB 0.637 30.339 29.700 0.005 0.000 1.254 56 E HN 0.672 nan 8.360 nan 0.000 0.419 57 I N 4.499 125.004 120.570 -0.108 0.000 2.618 57 I HA -0.029 4.143 4.170 0.002 0.000 0.284 57 I C 0.424 176.408 176.117 -0.222 0.000 1.146 57 I CA 0.070 61.266 61.300 -0.173 0.000 1.425 57 I CB 0.290 38.221 38.000 -0.115 0.000 1.383 57 I HN 0.423 nan 8.210 nan 0.000 0.562 58 L N 5.402 126.381 121.223 -0.406 0.000 2.400 58 L HA 0.152 4.493 4.340 0.002 0.000 0.264 58 L C 1.122 177.809 176.870 -0.305 0.000 1.061 58 L CA -0.089 54.480 54.840 -0.451 0.000 0.799 58 L CB 1.329 42.808 42.059 -0.967 0.000 1.240 58 L HN 0.646 nan 8.230 nan 0.000 0.461 59 Q N 1.040 120.726 119.800 -0.189 0.000 2.112 59 Q HA -0.231 4.111 4.340 0.002 0.000 0.206 59 Q C 1.068 177.040 176.000 -0.047 0.000 0.987 59 Q CA 2.431 58.185 55.803 -0.081 0.000 0.858 59 Q CB 0.055 28.778 28.738 -0.026 0.000 0.905 59 Q HN 0.649 nan 8.270 nan 0.000 0.420 60 D N -2.046 118.340 120.400 -0.024 0.000 2.317 60 D HA 0.132 4.773 4.640 0.002 0.000 0.211 60 D C 0.972 177.331 176.300 0.099 0.000 0.966 60 D CA 1.296 55.360 54.000 0.108 0.000 0.876 60 D CB 0.280 41.270 40.800 0.317 0.000 0.927 60 D HN 0.490 nan 8.370 nan 0.000 0.519 61 G N -0.500 108.289 108.800 -0.018 0.000 2.296 61 G HA2 -0.169 3.792 3.960 0.002 0.000 0.188 61 G HA3 -0.169 3.792 3.960 0.002 0.000 0.188 61 G C 0.258 175.141 174.900 -0.028 0.000 1.000 61 G CA -0.186 44.906 45.100 -0.013 0.000 0.672 61 G HN 0.347 nan 8.290 nan 0.000 0.483 62 F N 1.385 121.259 119.950 -0.125 0.000 2.370 62 F HA 0.845 5.373 4.527 0.002 0.000 0.324 62 F C 0.691 176.276 175.800 -0.358 0.000 1.116 62 F CA -0.595 57.239 58.000 -0.276 0.000 1.123 62 F CB 1.149 39.981 39.000 -0.280 0.000 1.238 62 F HN 0.286 nan 8.300 nan 0.000 0.536 63 G N 0.735 109.264 108.800 -0.453 0.000 3.108 63 G HA2 0.714 4.676 3.960 0.002 0.000 0.268 63 G HA3 0.714 4.676 3.960 0.002 0.000 0.268 63 G C -2.198 172.366 174.900 -0.560 0.000 1.361 63 G CA -0.860 43.971 45.100 -0.448 0.000 1.047 63 G HN 0.561 nan 8.290 nan 0.000 0.540 64 F N -1.498 118.405 119.950 -0.077 0.000 2.626 64 F HA 0.552 5.080 4.527 0.002 0.000 0.311 64 F C -0.377 175.420 175.800 -0.006 0.000 1.088 64 F CA -0.863 57.127 58.000 -0.018 0.000 0.949 64 F CB 2.273 41.263 39.000 -0.016 0.000 1.322 64 F HN 0.141 nan 8.300 nan 0.000 0.461 65 L N 3.498 124.895 121.223 0.291 0.000 2.313 65 L HA 0.526 4.867 4.340 0.002 0.000 0.273 65 L C -0.387 176.572 176.870 0.149 0.000 1.028 65 L CA -0.466 54.477 54.840 0.171 0.000 0.871 65 L CB 0.918 43.062 42.059 0.142 0.000 1.242 65 L HN 0.484 nan 8.230 nan 0.000 0.434 66 R N 1.449 122.046 120.500 0.161 0.000 2.428 66 R HA 0.462 4.803 4.340 0.002 0.000 0.294 66 R C 0.007 176.460 176.300 0.255 0.000 1.000 66 R CA -0.451 55.757 56.100 0.180 0.000 0.960 66 R CB 2.045 32.480 30.300 0.225 0.000 1.076 66 R HN 0.599 nan 8.270 nan 0.000 0.475 67 S N 0.563 116.319 115.700 0.094 0.000 2.578 67 S HA 0.356 4.827 4.470 0.002 0.000 0.283 67 S C 0.861 175.253 174.600 -0.347 0.000 1.195 67 S CA -0.655 57.532 58.200 -0.021 0.000 1.050 67 S CB 1.953 65.136 63.200 -0.029 0.000 1.012 67 S HN 0.707 nan 8.310 nan 0.000 0.511 68 A N 1.317 123.869 122.820 -0.447 0.000 2.168 68 A HA -0.044 4.277 4.320 0.002 0.000 0.215 68 A C 1.869 179.233 177.584 -0.366 0.000 1.152 68 A CA 1.119 52.729 52.037 -0.711 0.000 0.716 68 A CB -0.823 17.956 19.000 -0.367 0.000 0.794 68 A HN 1.002 nan 8.150 nan 0.000 0.465 69 D N 0.646 120.917 120.400 -0.215 0.000 2.218 69 D HA -0.144 4.498 4.640 0.002 0.000 0.204 69 D C 1.233 177.456 176.300 -0.129 0.000 0.976 69 D CA 1.716 55.639 54.000 -0.129 0.000 0.853 69 D CB -0.227 40.526 40.800 -0.077 0.000 0.939 69 D HN 0.474 nan 8.370 nan 0.000 0.481 70 S N -1.248 114.357 115.700 -0.159 0.000 2.741 70 S HA 0.330 4.801 4.470 0.002 0.000 0.247 70 S C 0.094 174.604 174.600 -0.150 0.000 1.050 70 S CA -0.205 57.921 58.200 -0.123 0.000 1.025 70 S CB 0.145 63.293 63.200 -0.086 0.000 0.897 70 S HN 0.107 nan 8.310 nan 0.000 0.508 71 S N 1.212 116.760 115.700 -0.253 0.000 3.631 71 S HA -0.220 4.251 4.470 0.002 0.000 0.366 71 S C -0.153 174.370 174.600 -0.128 0.000 0.993 71 S CA 0.700 58.748 58.200 -0.253 0.000 1.167 71 S CB -2.498 60.662 63.200 -0.067 0.000 0.909 71 S HN 0.991 nan 8.310 nan 0.000 0.478 72 Y N -4.036 116.259 120.300 -0.009 0.000 3.491 72 Y HA -0.238 4.314 4.550 0.002 0.000 0.215 72 Y C 0.527 176.404 175.900 -0.038 0.000 1.219 72 Y CA 0.425 58.515 58.100 -0.017 0.000 1.485 72 Y CB -1.949 36.511 38.460 -0.001 0.000 1.450 72 Y HN 0.565 nan 8.280 nan 0.000 0.603 73 L N 1.206 122.442 121.223 0.021 0.000 2.410 73 L HA 0.628 4.969 4.340 0.002 0.000 0.273 73 L C 0.837 177.676 176.870 -0.051 0.000 1.152 73 L CA -0.171 54.659 54.840 -0.017 0.000 0.855 73 L CB 0.608 42.641 42.059 -0.042 0.000 1.129 73 L HN 0.285 nan 8.230 nan 0.000 0.463 74 A N 3.880 126.655 122.820 -0.076 0.000 2.511 74 A HA 0.581 4.903 4.320 0.002 0.000 0.242 74 A C 0.464 177.949 177.584 -0.164 0.000 1.069 74 A CA 0.575 52.517 52.037 -0.158 0.000 0.763 74 A CB -0.369 18.540 19.000 -0.151 0.000 1.001 74 A HN 1.041 nan 8.150 nan 0.000 0.498 75 G N 0.701 109.357 108.800 -0.240 0.000 2.663 75 G HA2 0.571 4.533 3.960 0.002 0.000 0.299 75 G HA3 0.571 4.533 3.960 0.002 0.000 0.299 75 G C -2.663 172.117 174.900 -0.200 0.000 1.372 75 G CA -0.465 44.533 45.100 -0.171 0.000 0.781 75 G HN 0.296 nan 8.290 nan 0.000 0.491 76 P HA 0.111 nan 4.420 nan 0.000 0.229 76 P C 0.184 177.513 177.300 0.047 0.000 1.160 76 P CA 1.073 64.121 63.100 -0.086 0.000 0.777 76 P CB 0.123 31.589 31.700 -0.391 0.000 0.814 77 D N -1.629 118.829 120.400 0.097 0.000 2.894 77 D HA 0.107 4.748 4.640 0.002 0.000 0.273 77 D C -0.630 175.734 176.300 0.107 0.000 1.328 77 D CA -0.516 53.641 54.000 0.261 0.000 0.845 77 D CB -0.601 40.351 40.800 0.254 0.000 1.072 77 D HN -0.124 nan 8.370 nan 0.000 0.484 78 D N 0.791 121.166 120.400 -0.042 0.000 2.295 78 D HA 0.170 4.811 4.640 0.002 0.000 0.248 78 D C 0.321 176.762 176.300 0.236 0.000 1.154 78 D CA -0.482 53.467 54.000 -0.087 0.000 0.857 78 D CB 1.217 41.642 40.800 -0.626 0.000 1.117 78 D HN 0.195 nan 8.370 nan 0.000 0.468 79 I N 3.447 124.200 120.570 0.306 0.000 2.574 79 I HA -0.103 4.068 4.170 0.002 0.000 0.291 79 I C 0.402 176.827 176.117 0.514 0.000 1.131 79 I CA -0.073 61.464 61.300 0.395 0.000 1.352 79 I CB -0.590 37.569 38.000 0.265 0.000 1.431 79 I HN 0.257 nan 8.210 nan 0.000 0.543 80 Y N 7.268 127.861 120.300 0.489 0.000 2.650 80 Y HA 0.268 4.819 4.550 0.002 0.000 0.331 80 Y C -0.177 175.814 175.900 0.152 0.000 1.165 80 Y CA -0.106 58.183 58.100 0.315 0.000 1.473 80 Y CB 0.418 39.089 38.460 0.352 0.000 1.224 80 Y HN 0.292 nan 8.280 nan 0.000 0.533 81 V N 7.454 127.044 119.914 -0.539 0.000 2.370 81 V HA 0.262 4.383 4.120 0.002 0.000 0.283 81 V C -0.151 175.533 176.094 -0.684 0.000 1.023 81 V CA -0.646 61.414 62.300 -0.401 0.000 0.857 81 V CB 1.177 32.892 31.823 -0.181 0.000 0.985 81 V HN 0.908 nan 8.190 nan 0.000 0.443 82 S N 5.164 120.644 115.700 -0.367 0.000 2.592 82 S HA 0.337 4.809 4.470 0.002 0.000 0.271 82 S C -1.806 172.749 174.600 -0.075 0.000 1.326 82 S CA -1.093 57.009 58.200 -0.163 0.000 1.024 82 S CB 1.240 64.500 63.200 0.100 0.000 0.921 82 S HN 0.523 nan 8.310 nan 0.000 0.527 83 P HA -0.103 nan 4.420 nan 0.000 0.219 83 P C 1.674 178.970 177.300 -0.005 0.000 1.146 83 P CA 1.406 64.508 63.100 0.003 0.000 0.808 83 P CB -0.198 31.529 31.700 0.045 0.000 0.779 84 S N -0.955 114.747 115.700 0.003 0.000 2.402 84 S HA -0.196 4.275 4.470 0.002 0.000 0.229 84 S C 1.999 176.579 174.600 -0.033 0.000 1.021 84 S CA 0.931 59.124 58.200 -0.012 0.000 0.974 84 S CB -1.105 62.096 63.200 0.002 0.000 0.800 84 S HN 0.219 nan 8.310 nan 0.000 0.484 85 Q N 0.603 120.393 119.800 -0.015 0.000 2.096 85 Q HA 0.160 4.501 4.340 0.002 0.000 0.197 85 Q C 2.233 178.236 176.000 0.004 0.000 0.964 85 Q CA 1.261 57.063 55.803 -0.002 0.000 0.838 85 Q CB -0.346 28.416 28.738 0.040 0.000 0.906 85 Q HN 0.584 nan 8.270 nan 0.000 0.444 86 I N 0.662 121.229 120.570 -0.005 0.000 2.179 86 I HA -0.322 3.850 4.170 0.002 0.000 0.242 86 I C 2.679 178.794 176.117 -0.003 0.000 1.088 86 I CA 1.187 62.490 61.300 0.005 0.000 1.357 86 I CB -0.315 37.671 38.000 -0.023 0.000 1.051 86 I HN 0.174 nan 8.210 nan 0.000 0.409 87 R N 1.215 121.697 120.500 -0.031 0.000 2.103 87 R HA -0.240 4.101 4.340 0.002 0.000 0.242 87 R C 2.508 178.755 176.300 -0.088 0.000 1.142 87 R CA 1.768 57.841 56.100 -0.045 0.000 0.960 87 R CB -0.326 29.947 30.300 -0.046 0.000 0.858 87 R HN 0.253 nan 8.270 nan 0.000 0.439 88 R N -0.562 119.831 120.500 -0.178 0.000 2.083 88 R HA -0.143 4.198 4.340 0.002 0.000 0.237 88 R C 0.770 176.814 176.300 -0.427 0.000 1.137 88 R CA 1.755 57.622 56.100 -0.389 0.000 0.951 88 R CB -0.116 29.798 30.300 -0.644 0.000 0.851 88 R HN 0.237 nan 8.270 nan 0.000 0.434 89 F N 0.582 120.533 119.950 0.001 0.000 2.684 89 F HA 0.261 4.790 4.527 0.002 0.000 0.298 89 F C 0.574 176.375 175.800 0.001 0.000 1.120 89 F CA -0.565 57.437 58.000 0.002 0.000 1.332 89 F CB -0.012 38.989 39.000 0.003 0.000 0.986 89 F HN 0.104 nan 8.300 nan 0.000 0.524 90 N N 0.980 119.745 118.700 0.108 0.000 2.708 90 N HA -0.243 4.499 4.740 0.002 0.000 0.251 90 N C -0.254 175.298 175.510 0.071 0.000 1.123 90 N CA 0.337 53.430 53.050 0.072 0.000 0.739 90 N CB -1.239 37.291 38.487 0.071 0.000 1.113 90 N HN 0.332 nan 8.380 nan 0.000 0.561 91 L N 0.645 121.918 121.223 0.083 0.000 2.601 91 L HA -0.034 4.307 4.340 0.002 0.000 0.277 91 L C 1.365 178.250 176.870 0.026 0.000 1.219 91 L CA 0.868 55.742 54.840 0.057 0.000 0.915 91 L CB 0.163 42.257 42.059 0.058 0.000 1.160 91 L HN 0.053 nan 8.230 nan 0.000 0.494 92 R N 1.267 121.779 120.500 0.019 0.000 2.668 92 R HA 0.311 4.652 4.340 0.002 0.000 0.279 92 R C -0.089 176.205 176.300 -0.010 0.000 0.976 92 R CA -0.692 55.415 56.100 0.013 0.000 0.978 92 R CB 1.936 32.256 30.300 0.034 0.000 1.133 92 R HN 0.584 nan 8.270 nan 0.000 0.484 93 T N -0.319 114.227 114.554 -0.013 0.000 2.940 93 T HA 0.238 4.589 4.350 0.002 0.000 0.309 93 T C 1.136 175.809 174.700 -0.044 0.000 1.056 93 T CA 1.500 63.580 62.100 -0.034 0.000 1.137 93 T CB 0.437 69.285 68.868 -0.033 0.000 0.976 93 T HN 0.788 nan 8.240 nan 0.000 0.547 94 G N 3.769 112.522 108.800 -0.078 0.000 2.213 94 G HA2 -0.170 3.792 3.960 0.002 0.000 0.226 94 G HA3 -0.170 3.792 3.960 0.002 0.000 0.226 94 G C -0.072 174.762 174.900 -0.110 0.000 0.992 94 G CA 0.067 45.104 45.100 -0.105 0.000 0.632 94 G HN 0.780 nan 8.290 nan 0.000 0.511 95 D N 1.359 121.701 120.400 -0.098 0.000 2.372 95 D HA 0.470 5.112 4.640 0.002 0.000 0.243 95 D C 0.308 176.527 176.300 -0.134 0.000 1.121 95 D CA 0.745 54.669 54.000 -0.126 0.000 0.898 95 D CB 1.020 41.762 40.800 -0.096 0.000 1.202 95 D HN 0.082 nan 8.370 nan 0.000 0.428 96 T N 2.469 116.895 114.554 -0.213 0.000 2.743 96 T HA 0.455 4.807 4.350 0.002 0.000 0.292 96 T C 0.430 174.979 174.700 -0.252 0.000 0.972 96 T CA -0.422 61.539 62.100 -0.232 0.000 0.967 96 T CB 0.235 68.880 68.868 -0.371 0.000 0.926 96 T HN 0.132 nan 8.240 nan 0.000 0.459 97 I N 2.561 123.051 120.570 -0.134 0.000 2.404 97 I HA 0.414 4.585 4.170 0.002 0.000 0.293 97 I C 0.332 176.414 176.117 -0.059 0.000 0.992 97 I CA -0.505 60.735 61.300 -0.100 0.000 1.149 97 I CB 1.754 39.731 38.000 -0.038 0.000 1.315 97 I HN 0.497 nan 8.210 nan 0.000 0.446 98 S N 3.053 118.714 115.700 -0.065 0.000 2.607 98 S HA 0.972 5.443 4.470 0.002 0.000 0.303 98 S C 0.055 174.671 174.600 0.027 0.000 1.086 98 S CA -0.563 57.629 58.200 -0.013 0.000 0.995 98 S CB 2.162 65.341 63.200 -0.036 0.000 1.084 98 S HN 1.035 nan 8.310 nan 0.000 0.507 99 G N 1.244 110.102 108.800 0.097 0.000 2.356 99 G HA2 0.206 4.167 3.960 0.002 0.000 0.288 99 G HA3 0.206 4.167 3.960 0.002 0.000 0.288 99 G C -2.130 172.976 174.900 0.343 0.000 1.302 99 G CA -1.076 44.134 45.100 0.183 0.000 0.887 99 G HN 0.592 nan 8.290 nan 0.000 0.521 100 K N -0.062 120.537 120.400 0.331 0.000 2.185 100 K HA 0.647 4.969 4.320 0.002 0.000 0.271 100 K C 0.494 177.172 176.600 0.129 0.000 1.013 100 K CA -0.177 56.224 56.287 0.189 0.000 0.943 100 K CB 1.393 33.931 32.500 0.063 0.000 0.998 100 K HN 0.685 nan 8.250 nan 0.000 0.468 101 I N -1.862 118.761 120.570 0.089 0.000 3.170 101 I HA 0.637 4.809 4.170 0.002 0.000 0.312 101 I C -0.882 175.336 176.117 0.168 0.000 1.085 101 I CA -1.525 59.877 61.300 0.169 0.000 0.999 101 I CB 2.143 40.287 38.000 0.240 0.000 1.233 101 I HN 0.640 nan 8.210 nan 0.000 0.467 102 R N 0.945 121.583 120.500 0.231 0.000 2.698 102 R HA 0.724 5.065 4.340 0.002 0.000 0.275 102 R C -3.222 173.035 176.300 -0.071 0.000 1.001 102 R CA -1.770 54.395 56.100 0.109 0.000 0.896 102 R CB 1.334 31.653 30.300 0.031 0.000 1.218 102 R HN 0.290 nan 8.270 nan 0.000 0.462 103 P HA 0.152 nan 4.420 nan 0.000 0.272 103 P C -2.416 174.541 177.300 -0.571 0.000 1.230 103 P CA -1.263 61.266 63.100 -0.951 0.000 0.788 103 P CB 0.030 31.415 31.700 -0.524 0.000 0.949 104 P HA 0.060 nan 4.420 nan 0.000 0.267 104 P C 0.230 177.407 177.300 -0.206 0.000 1.209 104 P CA 0.295 63.225 63.100 -0.283 0.000 0.763 104 P CB 0.907 32.485 31.700 -0.203 0.000 0.816 105 K N 1.845 122.153 120.400 -0.154 0.000 1.991 105 K HA -0.050 4.271 4.320 0.002 0.000 0.207 105 K C 0.873 177.413 176.600 -0.100 0.000 1.045 105 K CA 1.141 57.359 56.287 -0.116 0.000 0.937 105 K CB 0.171 32.615 32.500 -0.093 0.000 0.720 105 K HN 0.595 nan 8.250 nan 0.000 0.438 106 E N -1.784 118.355 120.200 -0.102 0.000 2.972 106 E HA 0.012 4.363 4.350 0.002 0.000 0.311 106 E C -0.076 176.467 176.600 -0.095 0.000 1.132 106 E CA 0.573 56.921 56.400 -0.087 0.000 0.912 106 E CB 0.278 29.937 29.700 -0.068 0.000 1.174 106 E HN 0.300 nan 8.360 nan 0.000 0.462 107 G N 3.814 112.557 108.800 -0.094 0.000 2.412 107 G HA2 -0.345 3.616 3.960 0.002 0.000 0.252 107 G HA3 -0.345 3.616 3.960 0.002 0.000 0.252 107 G C 0.130 174.944 174.900 -0.143 0.000 1.038 107 G CA 0.940 45.978 45.100 -0.104 0.000 0.628 107 G HN 0.537 nan 8.290 nan 0.000 0.531 108 E N -0.281 119.822 120.200 -0.161 0.000 2.373 108 E HA 0.586 4.937 4.350 0.002 0.000 0.263 108 E C 1.124 177.587 176.600 -0.229 0.000 1.073 108 E CA -0.310 55.963 56.400 -0.212 0.000 0.894 108 E CB 1.100 30.678 29.700 -0.202 0.000 1.008 108 E HN 0.323 nan 8.360 nan 0.000 0.420 109 R N 1.041 121.338 120.500 -0.338 0.000 2.310 109 R HA 0.117 4.459 4.340 0.002 0.000 0.199 109 R C -0.372 175.628 176.300 -0.501 0.000 0.891 109 R CA 0.269 56.045 56.100 -0.541 0.000 1.060 109 R CB 0.613 30.354 30.300 -0.932 0.000 1.188 109 R HN 0.441 nan 8.270 nan 0.000 0.607 110 Y N -1.400 118.979 120.300 0.131 0.000 2.562 110 Y HA 0.385 4.936 4.550 0.002 0.000 0.343 110 Y C -0.344 175.728 175.900 0.288 0.000 1.025 110 Y CA -1.656 56.640 58.100 0.327 0.000 1.082 110 Y CB 0.698 39.405 38.460 0.413 0.000 1.264 110 Y HN -0.237 nan 8.280 nan 0.000 0.478 111 F N 1.316 121.542 119.950 0.459 0.000 2.563 111 F HA 0.405 4.933 4.527 0.002 0.000 0.363 111 F C 0.707 176.708 175.800 0.335 0.000 1.123 111 F CA 0.174 58.353 58.000 0.299 0.000 1.307 111 F CB 0.434 39.577 39.000 0.238 0.000 1.115 111 F HN 0.543 nan 8.300 nan 0.000 0.592 112 A N 3.166 126.221 122.820 0.392 0.000 2.322 112 A HA 0.681 5.002 4.320 0.002 0.000 0.327 112 A C -1.338 176.416 177.584 0.283 0.000 1.134 112 A CA -0.832 51.426 52.037 0.368 0.000 0.831 112 A CB 1.171 20.355 19.000 0.306 0.000 1.288 112 A HN 0.673 nan 8.150 nan 0.000 0.472 113 L N 0.951 122.314 121.223 0.234 0.000 2.367 113 L HA 0.371 4.713 4.340 0.002 0.000 0.275 113 L C 0.394 177.355 176.870 0.152 0.000 1.129 113 L CA 0.156 55.102 54.840 0.176 0.000 0.839 113 L CB 0.885 43.027 42.059 0.139 0.000 1.133 113 L HN 0.771 nan 8.230 nan 0.000 0.453 114 L N 3.578 124.883 121.223 0.138 0.000 2.546 114 L HA 0.400 4.741 4.340 0.002 0.000 0.182 114 L C 0.185 177.125 176.870 0.118 0.000 1.167 114 L CA 0.600 55.508 54.840 0.114 0.000 0.845 114 L CB -0.053 42.060 42.059 0.090 0.000 1.134 114 L HN 0.673 nan 8.230 nan 0.000 0.500 115 K N 0.086 120.560 120.400 0.123 0.000 2.483 115 K HA 0.463 4.785 4.320 0.002 0.000 0.256 115 K C -1.401 175.269 176.600 0.116 0.000 0.961 115 K CA -0.620 55.743 56.287 0.127 0.000 0.873 115 K CB 1.450 34.020 32.500 0.116 0.000 1.107 115 K HN -0.057 nan 8.250 nan 0.000 0.432 116 V N 4.698 124.674 119.914 0.104 0.000 2.529 116 V HA 0.007 4.128 4.120 0.002 0.000 0.292 116 V C 0.617 176.682 176.094 -0.048 0.000 1.028 116 V CA -0.033 62.273 62.300 0.009 0.000 1.074 116 V CB 0.877 32.652 31.823 -0.080 0.000 0.958 116 V HN 0.831 nan 8.190 nan 0.000 0.481 117 N N 2.703 121.375 118.700 -0.047 0.000 2.332 117 N HA 0.147 4.889 4.740 0.002 0.000 0.190 117 N C 0.215 175.671 175.510 -0.090 0.000 1.117 117 N CA 0.133 53.151 53.050 -0.053 0.000 0.883 117 N CB 1.188 39.664 38.487 -0.018 0.000 1.089 117 N HN 0.788 nan 8.380 nan 0.000 0.480 118 E N -0.052 120.079 120.200 -0.114 0.000 2.321 118 E HA 0.407 4.758 4.350 0.002 0.000 0.281 118 E C -1.801 174.687 176.600 -0.187 0.000 0.910 118 E CA -0.375 55.947 56.400 -0.130 0.000 0.770 118 E CB 2.393 32.037 29.700 -0.094 0.000 1.225 118 E HN -0.287 nan 8.360 nan 0.000 0.417 119 V N 5.456 125.256 119.914 -0.190 0.000 2.409 119 V HA 0.345 4.466 4.120 0.002 0.000 0.290 119 V C -0.313 175.648 176.094 -0.222 0.000 1.017 119 V CA -0.863 61.317 62.300 -0.200 0.000 0.841 119 V CB 1.391 33.126 31.823 -0.146 0.000 1.003 119 V HN 0.880 nan 8.190 nan 0.000 0.426 120 N N 4.887 123.325 118.700 -0.436 0.000 2.727 120 N HA -0.242 4.499 4.740 0.002 0.000 0.249 120 N C -0.031 175.271 175.510 -0.346 0.000 1.048 120 N CA 1.013 53.715 53.050 -0.581 0.000 0.714 120 N CB -0.989 37.111 38.487 -0.645 0.000 0.959 120 N HN 0.852 nan 8.380 nan 0.000 0.544 121 F N -2.347 117.576 119.950 -0.044 0.000 3.039 121 F HA -0.242 4.286 4.527 0.002 0.000 0.287 121 F C 0.578 176.385 175.800 0.013 0.000 0.956 121 F CA 0.846 58.834 58.000 -0.020 0.000 0.971 121 F CB -1.420 37.567 39.000 -0.022 0.000 0.943 121 F HN 0.252 nan 8.300 nan 0.000 0.766 122 D N -0.255 120.199 120.400 0.090 0.000 2.599 122 D HA 0.222 4.864 4.640 0.002 0.000 0.252 122 D C -0.688 175.613 176.300 0.003 0.000 1.232 122 D CA -0.827 53.218 54.000 0.076 0.000 0.819 122 D CB 1.917 42.795 40.800 0.130 0.000 1.401 122 D HN 0.081 nan 8.370 nan 0.000 0.429 123 K N 1.579 121.973 120.400 -0.009 0.000 2.511 123 K HA 0.048 4.369 4.320 0.002 0.000 0.280 123 K C -1.736 174.807 176.600 -0.095 0.000 1.008 123 K CA -0.818 55.441 56.287 -0.047 0.000 1.050 123 K CB 0.595 33.078 32.500 -0.028 0.000 0.889 123 K HN 0.110 nan 8.250 nan 0.000 0.484 124 P HA -0.101 nan 4.420 nan 0.000 0.249 124 P C -0.578 176.537 177.300 -0.309 0.000 1.227 124 P CA 0.953 63.826 63.100 -0.377 0.000 0.753 124 P CB 0.203 31.502 31.700 -0.668 0.000 0.966 125 E N -0.953 119.184 120.200 -0.104 0.000 2.651 125 E HA 0.215 4.566 4.350 0.002 0.000 0.208 125 E C -0.107 176.498 176.600 0.010 0.000 0.997 125 E CA -0.055 56.353 56.400 0.013 0.000 1.020 125 E CB 0.116 29.843 29.700 0.044 0.000 1.052 125 E HN 0.355 nan 8.360 nan 0.000 0.465 130 K N 0.731 121.114 120.400 -0.028 0.000 2.319 130 K HA 0.277 4.598 4.320 0.002 0.000 0.265 130 K C 0.120 176.709 176.600 -0.018 0.000 1.000 130 K CA -0.086 56.194 56.287 -0.013 0.000 0.943 130 K CB 1.191 33.683 32.500 -0.013 0.000 0.950 130 K HN 0.435 nan 8.250 nan 0.000 0.485 131 I N 3.121 123.686 120.570 -0.009 0.000 2.519 131 I HA -0.053 4.119 4.170 0.002 0.000 0.287 131 I C 1.303 177.349 176.117 -0.118 0.000 1.047 131 I CA -0.111 61.159 61.300 -0.049 0.000 1.381 131 I CB 0.826 38.852 38.000 0.043 0.000 1.417 131 I HN 0.670 nan 8.210 nan 0.000 0.540 132 L N 6.459 127.508 121.223 -0.290 0.000 2.081 132 L HA -0.222 4.120 4.340 0.002 0.000 0.212 132 L C 1.479 178.214 176.870 -0.225 0.000 1.080 132 L CA 1.858 56.511 54.840 -0.312 0.000 0.754 132 L CB -0.246 41.542 42.059 -0.452 0.000 0.893 132 L HN 0.648 nan 8.230 nan 0.000 0.433 133 F N 0.593 120.533 119.950 -0.017 0.000 2.583 133 F HA -0.143 4.386 4.527 0.003 0.000 0.297 133 F C 2.034 177.827 175.800 -0.012 0.000 1.131 133 F CA 1.171 59.161 58.000 -0.017 0.000 1.467 133 F CB -0.526 38.465 39.000 -0.014 0.000 1.097 133 F HN 0.440 nan 8.300 nan 0.000 0.586 134 E N -1.766 118.503 120.200 0.114 0.000 2.715 134 E HA 0.120 4.471 4.350 0.002 0.000 0.224 134 E C -0.117 176.500 176.600 0.027 0.000 0.962 134 E CA -0.348 56.093 56.400 0.070 0.000 1.145 134 E CB -0.246 29.494 29.700 0.067 0.000 1.083 134 E HN 0.081 nan 8.360 nan 0.000 0.506 135 N N 1.398 120.101 118.700 0.005 0.000 2.371 135 N HA 0.194 4.935 4.740 0.002 0.000 0.243 135 N C -0.299 175.211 175.510 -0.001 0.000 1.287 135 N CA 0.016 53.060 53.050 -0.010 0.000 0.911 135 N CB 0.635 39.102 38.487 -0.032 0.000 1.142 135 N HN 0.153 nan 8.380 nan 0.000 0.451 136 L N 0.043 121.263 121.223 -0.004 0.000 2.375 136 L HA 0.327 4.668 4.340 0.002 0.000 0.271 136 L C 0.628 177.496 176.870 -0.003 0.000 1.107 136 L CA -0.406 54.433 54.840 -0.001 0.000 0.806 136 L CB 0.949 43.007 42.059 -0.002 0.000 1.146 136 L HN 0.634 nan 8.230 nan 0.000 0.447 137 T N -0.542 114.013 114.554 0.002 0.000 3.332 137 T HA 0.502 4.853 4.350 0.002 0.000 0.385 137 T C -2.346 172.360 174.700 0.009 0.000 1.695 137 T CA -1.549 60.553 62.100 0.004 0.000 1.397 137 T CB 0.262 69.133 68.868 0.006 0.000 1.100 137 T HN 0.198 nan 8.240 nan 0.000 0.669 138 P HA 0.403 nan 4.420 nan 0.000 0.276 138 P C -0.171 177.134 177.300 0.009 0.000 1.252 138 P CA -0.957 62.142 63.100 -0.001 0.000 0.802 138 P CB 0.683 32.376 31.700 -0.012 0.000 1.035 139 L N 3.034 124.240 121.223 -0.029 0.000 2.597 139 L HA -0.026 4.315 4.340 0.002 0.000 0.271 139 L C 2.290 179.045 176.870 -0.191 0.000 1.157 139 L CA -0.066 54.709 54.840 -0.107 0.000 0.928 139 L CB -0.405 41.531 42.059 -0.206 0.000 1.216 139 L HN 0.618 nan 8.230 nan 0.000 0.481 140 H N 2.641 121.694 119.070 -0.028 0.000 2.456 140 H HA -0.268 4.289 4.556 0.002 0.000 0.288 140 H C 1.192 176.505 175.328 -0.025 0.000 1.130 140 H CA 1.071 57.099 56.048 -0.033 0.000 1.173 140 H CB -0.562 29.175 29.762 -0.042 0.000 1.350 140 H HN 0.678 nan 8.280 nan 0.000 0.498 141 A N 1.000 123.449 122.820 -0.618 0.000 3.110 141 A HA -0.006 4.316 4.320 0.002 0.000 0.265 141 A C 1.097 178.591 177.584 -0.150 0.000 1.962 141 A CA 0.508 52.344 52.037 -0.335 0.000 1.493 141 A CB -1.253 17.521 19.000 -0.376 0.000 0.941 141 A HN 0.738 nan 8.150 nan 0.000 0.610 142 N N -0.816 117.835 118.700 -0.081 0.000 2.663 142 N HA 0.045 4.787 4.740 0.002 0.000 0.250 142 N C -0.163 175.333 175.510 -0.022 0.000 1.043 142 N CA 0.543 53.567 53.050 -0.044 0.000 0.929 142 N CB 0.549 39.016 38.487 -0.033 0.000 1.665 142 N HN 0.509 nan 8.380 nan 0.000 0.484 143 S N 1.004 116.696 115.700 -0.013 0.000 2.596 143 S HA 0.486 4.957 4.470 0.002 0.000 0.318 143 S C -0.590 174.005 174.600 -0.008 0.000 1.097 143 S CA -0.799 57.397 58.200 -0.006 0.000 1.080 143 S CB 2.460 65.657 63.200 -0.005 0.000 0.991 143 S HN 0.183 nan 8.310 nan 0.000 0.471 144 R N 2.292 122.794 120.500 0.003 0.000 2.590 144 R HA 0.321 4.663 4.340 0.002 0.000 0.274 144 R C -0.697 175.588 176.300 -0.024 0.000 1.061 144 R CA -0.198 55.904 56.100 0.003 0.000 1.081 144 R CB -0.078 30.237 30.300 0.024 0.000 0.984 144 R HN 0.831 nan 8.270 nan 0.000 0.448 145 L N 4.954 126.125 121.223 -0.087 0.000 2.828 145 L HA 0.374 4.716 4.340 0.002 0.000 0.233 145 L C 0.423 177.306 176.870 0.021 0.000 1.250 145 L CA -0.399 54.270 54.840 -0.286 0.000 1.125 145 L CB 0.008 41.823 42.059 -0.406 0.000 1.432 145 L HN 0.572 nan 8.230 nan 0.000 0.444 146 R N 1.377 121.981 120.500 0.174 0.000 2.504 146 R HA 0.083 4.425 4.340 0.002 0.000 0.291 146 R C 0.328 176.764 176.300 0.227 0.000 0.974 146 R CA 0.096 56.291 56.100 0.159 0.000 1.077 146 R CB 0.497 30.861 30.300 0.107 0.000 0.926 146 R HN 0.232 nan 8.270 nan 0.000 0.407 153 S N -0.631 115.066 115.700 -0.005 0.000 2.561 153 S HA 0.733 5.204 4.470 0.002 0.000 0.282 153 S C 1.645 176.241 174.600 -0.006 0.000 1.123 153 S CA 0.606 58.799 58.200 -0.012 0.000 1.011 153 S CB 1.111 64.293 63.200 -0.030 0.000 1.244 153 S HN 0.750 nan 8.310 nan 0.000 0.503 154 T N -2.050 112.498 114.554 -0.010 0.000 3.033 154 T HA 0.236 4.588 4.350 0.002 0.000 0.248 154 T C 1.402 176.099 174.700 -0.004 0.000 1.040 154 T CA 0.407 62.506 62.100 -0.001 0.000 1.133 154 T CB -0.719 68.149 68.868 0.001 0.000 0.895 154 T HN 0.590 nan 8.240 nan 0.000 0.465 155 E N 1.334 121.521 120.200 -0.021 0.000 2.160 155 E HA -0.186 4.165 4.350 0.002 0.000 0.195 155 E C 1.685 178.277 176.600 -0.012 0.000 0.991 155 E CA 1.343 57.726 56.400 -0.028 0.000 0.810 155 E CB -0.219 29.453 29.700 -0.048 0.000 0.742 155 E HN 0.497 nan 8.360 nan 0.000 0.466 156 D N 0.203 120.598 120.400 -0.009 0.000 2.264 156 D HA -0.072 4.569 4.640 0.002 0.000 0.208 156 D C 1.751 178.062 176.300 0.019 0.000 0.966 156 D CA 0.401 54.404 54.000 0.005 0.000 0.864 156 D CB 0.089 40.892 40.800 0.006 0.000 0.933 156 D HN 0.086 nan 8.370 nan 0.000 0.499 157 L N -0.246 120.989 121.223 0.019 0.000 2.083 157 L HA -0.171 4.170 4.340 0.002 0.000 0.209 157 L C 2.357 179.249 176.870 0.037 0.000 1.083 157 L CA 1.267 56.123 54.840 0.026 0.000 0.752 157 L CB -0.585 41.492 42.059 0.029 0.000 0.899 157 L HN 0.090 nan 8.230 nan 0.000 0.433 158 T N -0.215 114.365 114.554 0.042 0.000 2.720 158 T HA -0.218 4.133 4.350 0.002 0.000 0.268 158 T C 1.958 176.685 174.700 0.046 0.000 1.037 158 T CA 1.405 63.536 62.100 0.051 0.000 1.144 158 T CB -0.284 68.612 68.868 0.047 0.000 0.864 158 T HN 0.471 nan 8.240 nan 0.000 0.444 159 A N 1.617 124.461 122.820 0.039 0.000 1.969 159 A HA -0.072 4.250 4.320 0.002 0.000 0.218 159 A C 2.401 180.011 177.584 0.044 0.000 1.169 159 A CA 1.024 53.087 52.037 0.044 0.000 0.635 159 A CB -0.329 18.700 19.000 0.048 0.000 0.810 159 A HN 0.383 nan 8.150 nan 0.000 0.445 160 R N -0.838 119.685 120.500 0.038 0.000 2.100 160 R HA 0.024 4.365 4.340 0.002 0.000 0.220 160 R C 1.967 178.289 176.300 0.037 0.000 1.091 160 R CA 1.194 57.314 56.100 0.033 0.000 0.986 160 R CB -0.530 29.785 30.300 0.025 0.000 0.888 160 R HN 0.387 nan 8.270 nan 0.000 0.444 161 V N 2.068 122.008 119.914 0.043 0.000 2.427 161 V HA -0.207 3.915 4.120 0.002 0.000 0.248 161 V C 2.340 178.486 176.094 0.087 0.000 1.051 161 V CA 1.409 63.749 62.300 0.067 0.000 1.048 161 V CB -0.421 31.442 31.823 0.066 0.000 0.666 161 V HN 0.244 nan 8.190 nan 0.000 0.456 162 L N -0.152 121.107 121.223 0.059 0.000 2.027 162 L HA -0.169 4.173 4.340 0.002 0.000 0.206 162 L C 2.194 179.078 176.870 0.024 0.000 1.074 162 L CA 1.920 56.784 54.840 0.040 0.000 0.745 162 L CB -0.514 41.567 42.059 0.037 0.000 0.898 162 L HN 0.257 nan 8.230 nan 0.000 0.433 163 D N -0.296 120.123 120.400 0.030 0.000 2.311 163 D HA -0.162 4.480 4.640 0.002 0.000 0.212 163 D C 2.130 178.434 176.300 0.007 0.000 0.972 163 D CA 1.202 55.215 54.000 0.021 0.000 0.887 163 D CB 0.072 40.890 40.800 0.030 0.000 0.915 163 D HN 0.406 nan 8.370 nan 0.000 0.497 164 L N -0.534 120.704 121.223 0.025 0.000 2.286 164 L HA 0.141 4.482 4.340 0.002 0.000 0.203 164 L C 2.381 179.237 176.870 -0.024 0.000 1.068 164 L CA 0.617 55.477 54.840 0.034 0.000 0.811 164 L CB -0.180 41.945 42.059 0.110 0.000 0.989 164 L HN -0.099 nan 8.230 nan 0.000 0.467 165 A N -0.234 122.553 122.820 -0.055 0.000 1.854 165 A HA -0.058 4.264 4.320 0.002 0.000 0.214 165 A C 1.298 178.727 177.584 -0.258 0.000 1.192 165 A CA 1.434 53.248 52.037 -0.372 0.000 0.611 165 A CB -0.324 18.470 19.000 -0.343 0.000 0.832 165 A HN 0.406 nan 8.150 nan 0.000 0.442 166 S N -0.307 115.320 115.700 -0.123 0.000 2.395 166 S HA 0.556 5.027 4.470 0.002 0.000 0.207 166 S C -3.227 171.352 174.600 -0.034 0.000 1.454 166 S CA -1.594 56.560 58.200 -0.076 0.000 1.211 166 S CB 1.102 64.273 63.200 -0.048 0.000 1.093 166 S HN 0.050 nan 8.310 nan 0.000 0.472 167 P HA 0.272 nan 4.420 nan 0.000 0.267 167 P C -0.680 176.630 177.300 0.016 0.000 1.209 167 P CA -0.019 63.079 63.100 -0.004 0.000 0.763 167 P CB 0.324 32.021 31.700 -0.005 0.000 0.816 168 I N 2.766 123.344 120.570 0.013 0.000 2.354 168 I HA 0.510 4.681 4.170 0.002 0.000 0.292 168 I C 1.069 177.190 176.117 0.007 0.000 0.989 168 I CA -0.135 61.170 61.300 0.008 0.000 1.188 168 I CB 1.765 39.758 38.000 -0.011 0.000 1.342 168 I HN 0.357 nan 8.210 nan 0.000 0.457 169 G N 4.844 113.671 108.800 0.045 0.000 2.667 169 G HA2 0.573 4.534 3.960 0.002 0.000 0.310 169 G HA3 0.573 4.534 3.960 0.002 0.000 0.310 169 G C -0.683 174.223 174.900 0.010 0.000 1.259 169 G CA -0.928 44.197 45.100 0.041 0.000 1.019 169 G HN 0.506 nan 8.290 nan 0.000 0.496 170 R N -0.351 120.147 120.500 -0.003 0.000 2.296 170 R HA 0.437 4.778 4.340 0.002 0.000 0.323 170 R C 0.901 177.214 176.300 0.021 0.000 1.067 170 R CA 1.079 57.167 56.100 -0.021 0.000 0.946 170 R CB 0.749 31.030 30.300 -0.032 0.000 0.991 170 R HN 1.125 nan 8.270 nan 0.000 0.448 171 G N 2.162 110.951 108.800 -0.019 0.000 2.131 171 G HA2 -0.256 3.706 3.960 0.002 0.000 0.201 171 G HA3 -0.256 3.706 3.960 0.002 0.000 0.201 171 G C -0.111 174.717 174.900 -0.120 0.000 1.000 171 G CA -0.462 44.620 45.100 -0.030 0.000 0.680 171 G HN 0.512 nan 8.290 nan 0.000 0.514 172 Q N 0.035 119.728 119.800 -0.178 0.000 2.314 172 Q HA 0.610 4.951 4.340 0.002 0.000 0.258 172 Q C 0.618 176.425 176.000 -0.321 0.000 0.954 172 Q CA -0.254 55.331 55.803 -0.364 0.000 0.890 172 Q CB 0.414 29.026 28.738 -0.210 0.000 1.210 172 Q HN 0.355 nan 8.270 nan 0.000 0.410 173 R N 2.584 122.838 120.500 -0.409 0.000 2.755 173 R HA 0.484 4.825 4.340 0.002 0.000 0.268 173 R C -0.707 175.467 176.300 -0.210 0.000 1.295 173 R CA -0.122 55.713 56.100 -0.441 0.000 1.379 173 R CB 0.050 30.022 30.300 -0.546 0.000 1.170 173 R HN 0.749 nan 8.270 nan 0.000 0.584 174 G N 2.511 111.283 108.800 -0.046 0.000 2.348 174 G HA2 0.413 4.375 3.960 0.002 0.000 0.312 174 G HA3 0.413 4.375 3.960 0.002 0.000 0.312 174 G C -1.424 173.639 174.900 0.273 0.000 1.126 174 G CA -0.511 44.643 45.100 0.089 0.000 0.865 174 G HN 0.394 nan 8.290 nan 0.000 0.474 175 L N 3.780 125.123 121.223 0.199 0.000 2.342 175 L HA 0.452 4.793 4.340 0.002 0.000 0.276 175 L C -0.620 176.248 176.870 -0.003 0.000 0.997 175 L CA -0.823 54.092 54.840 0.124 0.000 0.838 175 L CB 1.366 43.498 42.059 0.122 0.000 1.224 175 L HN 0.309 nan 8.230 nan 0.000 0.416 176 I N 6.647 127.201 120.570 -0.026 0.000 2.281 176 I HA 0.195 4.367 4.170 0.002 0.000 0.293 176 I C -0.036 176.017 176.117 -0.107 0.000 1.085 176 I CA -0.328 60.933 61.300 -0.065 0.000 1.257 176 I CB 0.966 38.947 38.000 -0.031 0.000 1.430 176 I HN 0.186 nan 8.210 nan 0.000 0.489 177 V N 6.265 126.065 119.914 -0.190 0.000 2.455 177 V HA 0.628 4.749 4.120 0.002 0.000 0.273 177 V C 0.593 176.606 176.094 -0.135 0.000 1.045 177 V CA -0.389 61.786 62.300 -0.207 0.000 0.976 177 V CB 0.943 32.543 31.823 -0.372 0.000 0.993 177 V HN 0.860 nan 8.190 nan 0.000 0.475 178 A N 7.360 130.105 122.820 -0.124 0.000 2.427 178 A HA 0.885 5.207 4.320 0.002 0.000 0.298 178 A C -3.052 174.480 177.584 -0.087 0.000 1.036 178 A CA -1.632 50.359 52.037 -0.076 0.000 0.701 178 A CB 2.020 20.989 19.000 -0.052 0.000 1.250 178 A HN 0.609 nan 8.150 nan 0.000 0.412 179 P HA 0.467 nan 4.420 nan 0.000 0.276 179 P C -2.705 174.569 177.300 -0.042 0.000 1.252 179 P CA -1.387 61.677 63.100 -0.060 0.000 0.802 179 P CB -0.125 31.548 31.700 -0.045 0.000 1.035 180 P HA 0.117 nan 4.420 nan 0.000 0.271 180 P C -0.737 176.555 177.300 -0.013 0.000 1.216 180 P CA -0.038 63.042 63.100 -0.033 0.000 0.776 180 P CB 0.091 31.767 31.700 -0.040 0.000 0.881 181 K N 1.303 121.703 120.400 -0.001 0.000 3.974 181 K HA -0.105 4.216 4.320 0.002 0.000 0.280 181 K C 0.058 176.691 176.600 0.055 0.000 0.949 181 K CA 0.679 56.981 56.287 0.026 0.000 0.817 181 K CB -1.929 30.582 32.500 0.018 0.000 1.535 181 K HN 0.616 nan 8.250 nan 0.000 0.444 182 A N 0.460 123.325 122.820 0.075 0.000 2.665 182 A HA 0.524 4.846 4.320 0.002 0.000 0.268 182 A C 0.881 178.577 177.584 0.188 0.000 1.044 182 A CA 0.591 52.691 52.037 0.104 0.000 0.993 182 A CB 0.762 19.784 19.000 0.037 0.000 1.229 182 A HN 1.144 nan 8.150 nan 0.000 0.576 183 G N 0.807 109.716 108.800 0.182 0.000 2.255 183 G HA2 -0.248 3.713 3.960 0.002 0.000 0.239 183 G HA3 -0.248 3.713 3.960 0.002 0.000 0.239 183 G C 0.646 175.587 174.900 0.069 0.000 1.083 183 G CA 0.765 45.955 45.100 0.150 0.000 0.826 183 G HN 0.727 nan 8.290 nan 0.000 0.493 184 K N -0.905 119.515 120.400 0.033 0.000 2.166 184 K HA 0.065 4.387 4.320 0.002 0.000 0.201 184 K C 2.402 178.999 176.600 -0.005 0.000 1.052 184 K CA 1.481 57.774 56.287 0.009 0.000 0.969 184 K CB -0.115 32.380 32.500 -0.008 0.000 0.761 184 K HN 0.229 nan 8.250 nan 0.000 0.459 185 T N 1.515 116.061 114.554 -0.014 0.000 2.737 185 T HA -0.079 4.272 4.350 0.002 0.000 0.265 185 T C 1.808 176.491 174.700 -0.029 0.000 1.038 185 T CA 1.422 63.509 62.100 -0.022 0.000 1.144 185 T CB -0.064 68.788 68.868 -0.026 0.000 0.866 185 T HN 0.206 nan 8.240 nan 0.000 0.434 186 M N 0.288 119.860 119.600 -0.046 0.000 2.229 186 M HA 0.008 4.489 4.480 0.002 0.000 0.264 186 M C 2.243 178.521 176.300 -0.036 0.000 1.063 186 M CA 0.954 56.215 55.300 -0.064 0.000 1.114 186 M CB -0.383 32.140 32.600 -0.129 0.000 1.387 186 M HN 0.197 nan 8.290 nan 0.000 0.420 187 L N 0.877 122.092 121.223 -0.012 0.000 2.017 187 L HA -0.154 4.187 4.340 0.002 0.000 0.208 187 L C 2.009 178.883 176.870 0.007 0.000 1.073 187 L CA 1.871 56.716 54.840 0.008 0.000 0.745 187 L CB -0.711 41.363 42.059 0.025 0.000 0.894 187 L HN 0.231 nan 8.230 nan 0.000 0.432 188 L N -0.991 120.234 121.223 0.003 0.000 2.083 188 L HA -0.232 4.109 4.340 0.002 0.000 0.209 188 L C 2.651 179.526 176.870 0.007 0.000 1.083 188 L CA 1.357 56.202 54.840 0.008 0.000 0.752 188 L CB -0.520 41.542 42.059 0.005 0.000 0.899 188 L HN 0.423 nan 8.230 nan 0.000 0.433 189 Q N -0.517 119.280 119.800 -0.005 0.000 2.046 189 Q HA -0.205 4.137 4.340 0.002 0.000 0.200 189 Q C 2.108 178.104 176.000 -0.006 0.000 0.975 189 Q CA 1.394 57.192 55.803 -0.009 0.000 0.836 189 Q CB -0.208 28.515 28.738 -0.024 0.000 0.896 189 Q HN 0.425 nan 8.270 nan 0.000 0.428 190 N N 0.744 119.439 118.700 -0.009 0.000 2.104 190 N HA -0.163 4.578 4.740 0.002 0.000 0.190 190 N C 1.688 177.209 175.510 0.019 0.000 1.024 190 N CA 1.099 54.147 53.050 -0.003 0.000 0.853 190 N CB 0.045 38.531 38.487 -0.002 0.000 1.008 190 N HN 0.162 nan 8.380 nan 0.000 0.424 191 I N 1.558 122.144 120.570 0.025 0.000 2.127 191 I HA -0.212 3.959 4.170 0.002 0.000 0.241 191 I C 2.539 178.685 176.117 0.050 0.000 1.075 191 I CA 1.110 62.434 61.300 0.040 0.000 1.334 191 I CB -1.775 36.245 38.000 0.034 0.000 1.040 191 I HN 0.071 nan 8.210 nan 0.000 0.405 192 A N 0.139 122.982 122.820 0.038 0.000 1.908 192 A HA -0.268 4.054 4.320 0.002 0.000 0.218 192 A C 2.281 179.895 177.584 0.049 0.000 1.181 192 A CA 1.772 53.835 52.037 0.042 0.000 0.627 192 A CB -0.772 18.245 19.000 0.029 0.000 0.818 192 A HN 0.531 nan 8.150 nan 0.000 0.445 193 Q N -1.051 118.768 119.800 0.032 0.000 2.096 193 Q HA -0.141 4.200 4.340 0.002 0.000 0.204 193 Q C 2.428 178.471 176.000 0.073 0.000 0.982 193 Q CA 1.741 57.558 55.803 0.022 0.000 0.850 193 Q CB -0.212 28.512 28.738 -0.023 0.000 0.901 193 Q HN 0.627 nan 8.270 nan 0.000 0.422 194 S N -0.409 115.345 115.700 0.089 0.000 2.436 194 S HA -0.036 4.435 4.470 0.002 0.000 0.228 194 S C 1.738 176.451 174.600 0.189 0.000 1.014 194 S CA 0.338 58.627 58.200 0.149 0.000 0.950 194 S CB 0.066 63.337 63.200 0.119 0.000 0.784 194 S HN 0.231 nan 8.310 nan 0.000 0.504 195 I N 1.728 122.394 120.570 0.159 0.000 2.162 195 I HA -0.049 4.122 4.170 0.002 0.000 0.238 195 I C 2.750 178.966 176.117 0.165 0.000 1.076 195 I CA 1.413 62.823 61.300 0.183 0.000 1.353 195 I CB -1.703 36.362 38.000 0.108 0.000 1.063 195 I HN 0.297 nan 8.210 nan 0.000 0.408 196 A N -0.479 122.416 122.820 0.124 0.000 2.015 196 A HA -0.252 4.070 4.320 0.002 0.000 0.219 196 A C 2.289 179.945 177.584 0.120 0.000 1.163 196 A CA 1.207 53.305 52.037 0.101 0.000 0.646 196 A CB -0.848 18.199 19.000 0.079 0.000 0.806 196 A HN 0.481 nan 8.150 nan 0.000 0.448 197 Y N 0.807 121.104 120.300 -0.004 0.000 2.206 197 Y HA -0.055 4.496 4.550 0.002 0.000 0.292 197 Y C 2.024 177.877 175.900 -0.078 0.000 1.123 197 Y CA 1.877 59.957 58.100 -0.032 0.000 1.142 197 Y CB -0.067 38.378 38.460 -0.025 0.000 1.006 197 Y HN 0.295 nan 8.280 nan 0.000 0.518 198 N N -1.218 117.390 118.700 -0.154 0.000 2.402 198 N HA -0.037 4.705 4.740 0.002 0.000 0.174 198 N C -0.322 174.807 175.510 -0.635 0.000 1.027 198 N CA 0.934 53.704 53.050 -0.467 0.000 0.891 198 N CB -0.022 38.188 38.487 -0.461 0.000 1.016 198 N HN 0.415 nan 8.380 nan 0.000 0.439 199 H N -0.218 118.832 119.070 -0.033 0.000 2.379 199 H HA 0.237 4.794 4.556 0.002 0.000 0.229 199 H C -1.825 173.492 175.328 -0.018 0.000 1.423 199 H CA -1.204 54.828 56.048 -0.026 0.000 1.375 199 H CB 1.512 31.267 29.762 -0.011 0.000 1.592 199 H HN 0.155 nan 8.280 nan 0.000 0.507 200 P HA -0.093 nan 4.420 nan 0.000 0.233 200 P C 1.101 178.409 177.300 0.013 0.000 1.167 200 P CA 0.662 63.773 63.100 0.017 0.000 0.770 200 P CB 0.409 32.099 31.700 -0.017 0.000 0.837 201 D N -0.279 120.134 120.400 0.022 0.000 2.183 201 D HA -0.090 4.551 4.640 0.002 0.000 0.203 201 D C 0.259 176.569 176.300 0.016 0.000 0.969 201 D CA 0.237 54.245 54.000 0.013 0.000 0.842 201 D CB -0.929 39.881 40.800 0.017 0.000 0.957 201 D HN 0.092 nan 8.370 nan 0.000 0.484 202 C N 1.557 120.879 119.300 0.037 0.000 2.601 202 C HA 0.344 4.806 4.460 0.002 0.000 0.409 202 C C 0.717 175.718 174.990 0.017 0.000 1.293 202 C CA -1.033 57.999 59.018 0.024 0.000 2.101 202 C CB 1.022 28.777 27.740 0.025 0.000 2.639 202 C HN 0.070 nan 8.230 nan 0.000 0.592 203 V N 4.544 124.464 119.914 0.010 0.000 2.455 203 V HA 0.154 4.275 4.120 0.002 0.000 0.273 203 V C 0.078 176.185 176.094 0.021 0.000 1.045 203 V CA -0.048 62.260 62.300 0.012 0.000 0.976 203 V CB 0.668 32.500 31.823 0.015 0.000 0.993 203 V HN 0.630 nan 8.190 nan 0.000 0.475 204 L N 7.573 128.812 121.223 0.028 0.000 2.265 204 L HA 0.586 4.928 4.340 0.002 0.000 0.289 204 L C -0.228 176.668 176.870 0.044 0.000 1.033 204 L CA 0.145 55.007 54.840 0.036 0.000 0.814 204 L CB 0.979 43.062 42.059 0.039 0.000 1.203 204 L HN 0.626 nan 8.230 nan 0.000 0.423 205 M N 5.763 125.395 119.600 0.053 0.000 2.085 205 M HA 0.407 4.888 4.480 0.002 0.000 0.309 205 M C -1.036 175.312 176.300 0.079 0.000 0.947 205 M CA -0.633 54.709 55.300 0.071 0.000 0.918 205 M CB 1.873 34.523 32.600 0.084 0.000 1.504 205 M HN 0.196 nan 8.290 nan 0.000 0.420 206 V N 4.760 124.716 119.914 0.071 0.000 2.350 206 V HA 0.351 4.472 4.120 0.002 0.000 0.276 206 V C -0.576 175.564 176.094 0.077 0.000 1.028 206 V CA -0.658 61.682 62.300 0.067 0.000 0.860 206 V CB 1.426 33.275 31.823 0.044 0.000 0.990 206 V HN 0.602 nan 8.190 nan 0.000 0.453 207 L N 7.585 128.864 121.223 0.093 0.000 2.296 207 L HA 0.630 4.971 4.340 0.002 0.000 0.286 207 L C -0.682 176.215 176.870 0.045 0.000 1.023 207 L CA 0.069 54.966 54.840 0.095 0.000 0.812 207 L CB 1.209 43.361 42.059 0.155 0.000 1.223 207 L HN 0.519 nan 8.230 nan 0.000 0.421 208 L N 6.491 127.733 121.223 0.032 0.000 2.325 208 L HA 0.409 4.750 4.340 0.002 0.000 0.281 208 L C 0.485 177.352 176.870 -0.006 0.000 1.004 208 L CA -0.546 54.296 54.840 0.004 0.000 0.823 208 L CB 1.656 43.721 42.059 0.009 0.000 1.236 208 L HN 0.588 nan 8.230 nan 0.000 0.415 209 I N 0.928 121.467 120.570 -0.052 0.000 2.405 209 I HA -0.009 4.162 4.170 0.002 0.000 0.236 209 I C 1.070 177.098 176.117 -0.148 0.000 1.071 209 I CA 1.192 62.439 61.300 -0.089 0.000 1.398 209 I CB -0.058 37.850 38.000 -0.154 0.000 1.162 209 I HN 0.695 nan 8.210 nan 0.000 0.432 210 D N 1.135 121.427 120.400 -0.180 0.000 2.755 210 D HA 0.116 4.757 4.640 0.002 0.000 0.257 210 D C 0.229 176.535 176.300 0.011 0.000 1.291 210 D CA -0.049 53.830 54.000 -0.203 0.000 0.836 210 D CB 0.562 41.205 40.800 -0.262 0.000 1.059 210 D HN 0.186 nan 8.370 nan 0.000 0.486 211 E N 0.012 120.237 120.200 0.042 0.000 2.369 211 E HA 0.232 4.583 4.350 0.002 0.000 0.255 211 E C 0.029 176.767 176.600 0.230 0.000 1.172 211 E CA -0.356 56.099 56.400 0.093 0.000 0.932 211 E CB 0.924 30.648 29.700 0.042 0.000 1.040 211 E HN 0.030 nan 8.360 nan 0.000 0.454 212 R N 2.507 123.145 120.500 0.230 0.000 2.459 212 R HA 0.179 4.521 4.340 0.002 0.000 0.281 212 R C -1.799 174.576 176.300 0.126 0.000 1.050 212 R CA -1.549 54.747 56.100 0.326 0.000 1.055 212 R CB 0.437 30.898 30.300 0.268 0.000 1.045 212 R HN 0.452 nan 8.270 nan 0.000 0.495 213 P HA -0.243 nan 4.420 nan 0.000 0.216 213 P C 0.915 178.224 177.300 0.014 0.000 1.150 213 P CA 1.261 64.357 63.100 -0.006 0.000 0.837 213 P CB 0.172 31.842 31.700 -0.049 0.000 0.786 214 E N 0.273 120.495 120.200 0.038 0.000 2.208 214 E HA -0.195 4.156 4.350 0.002 0.000 0.193 214 E C 1.631 178.242 176.600 0.019 0.000 0.988 214 E CA 1.191 57.606 56.400 0.024 0.000 0.828 214 E CB -0.610 29.108 29.700 0.029 0.000 0.763 214 E HN 0.167 nan 8.360 nan 0.000 0.478 215 E N 0.793 121.011 120.200 0.030 0.000 2.299 215 E HA -0.006 4.345 4.350 0.002 0.000 0.193 215 E C 1.959 178.566 176.600 0.011 0.000 0.998 215 E CA 0.336 56.747 56.400 0.018 0.000 0.851 215 E CB 0.162 29.877 29.700 0.026 0.000 0.795 215 E HN 0.099 nan 8.360 nan 0.000 0.492 216 V N 0.440 120.362 119.914 0.013 0.000 2.307 216 V HA -0.270 3.851 4.120 0.002 0.000 0.245 216 V C 2.433 178.525 176.094 -0.004 0.000 1.045 216 V CA 2.264 64.566 62.300 0.004 0.000 1.024 216 V CB -0.843 30.978 31.823 -0.002 0.000 0.651 216 V HN 0.558 nan 8.190 nan 0.000 0.449 217 T N -1.745 112.806 114.554 -0.006 0.000 2.812 217 T HA -0.225 4.126 4.350 0.002 0.000 0.264 217 T C 1.781 176.475 174.700 -0.010 0.000 1.042 217 T CA 1.526 63.620 62.100 -0.010 0.000 1.140 217 T CB -0.416 68.445 68.868 -0.011 0.000 0.870 217 T HN 0.602 nan 8.240 nan 0.000 0.445 218 E N 0.553 120.748 120.200 -0.009 0.000 2.070 218 E HA -0.262 4.090 4.350 0.002 0.000 0.197 218 E C 2.193 178.785 176.600 -0.013 0.000 1.004 218 E CA 1.626 58.019 56.400 -0.012 0.000 0.805 218 E CB -0.262 29.430 29.700 -0.013 0.000 0.744 218 E HN 0.450 nan 8.360 nan 0.000 0.451 219 M N 0.969 120.564 119.600 -0.009 0.000 2.132 219 M HA -0.162 4.320 4.480 0.002 0.000 0.263 219 M C 2.188 178.484 176.300 -0.006 0.000 1.065 219 M CA 1.731 57.026 55.300 -0.007 0.000 1.122 219 M CB -0.244 32.355 32.600 -0.003 0.000 1.365 219 M HN 0.107 nan 8.290 nan 0.000 0.411 220 Q N -0.686 119.110 119.800 -0.007 0.000 2.226 220 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 220 Q C 1.935 177.929 176.000 -0.010 0.000 0.975 220 Q CA 1.486 57.284 55.803 -0.009 0.000 0.866 220 Q CB 0.082 28.812 28.738 -0.013 0.000 0.915 220 Q HN 0.521 nan 8.270 nan 0.000 0.440 221 R N -0.857 119.636 120.500 -0.012 0.000 2.189 221 R HA 0.093 4.434 4.340 0.002 0.000 0.203 221 R C 2.132 178.424 176.300 -0.013 0.000 1.012 221 R CA 0.333 56.425 56.100 -0.013 0.000 1.015 221 R CB 0.237 30.528 30.300 -0.014 0.000 0.938 221 R HN 0.250 nan 8.270 nan 0.000 0.472 222 L N 0.503 121.717 121.223 -0.014 0.000 2.127 222 L HA 0.049 4.390 4.340 0.002 0.000 0.203 222 L C 0.608 177.472 176.870 -0.010 0.000 1.080 222 L CA 0.354 55.184 54.840 -0.016 0.000 0.768 222 L CB 0.063 42.109 42.059 -0.021 0.000 0.924 222 L HN -0.102 nan 8.230 nan 0.000 0.444 223 V N 1.950 121.862 119.914 -0.004 0.000 2.446 223 V HA -0.018 4.103 4.120 0.002 0.000 0.276 223 V C 0.401 176.499 176.094 0.007 0.000 1.030 223 V CA -0.083 62.220 62.300 0.005 0.000 1.033 223 V CB 0.341 32.170 31.823 0.010 0.000 0.993 223 V HN 0.215 nan 8.190 nan 0.000 0.477 224 K N 5.042 125.449 120.400 0.012 0.000 2.228 224 K HA 0.545 4.866 4.320 0.002 0.000 0.284 224 K C 0.611 177.221 176.600 0.016 0.000 1.088 224 K CA 0.346 56.641 56.287 0.013 0.000 0.941 224 K CB 0.514 33.026 32.500 0.020 0.000 1.158 224 K HN 1.005 nan 8.250 nan 0.000 0.438 225 G N 1.830 110.637 108.800 0.011 0.000 2.350 225 G HA2 -0.110 3.852 3.960 0.002 0.000 0.282 225 G HA3 -0.110 3.852 3.960 0.002 0.000 0.282 225 G C -1.599 173.311 174.900 0.016 0.000 1.314 225 G CA -1.016 44.093 45.100 0.015 0.000 0.915 225 G HN 0.487 nan 8.290 nan 0.000 0.499 226 E N -0.496 119.721 120.200 0.028 0.000 2.257 226 E HA 0.465 4.816 4.350 0.002 0.000 0.278 226 E C -0.421 176.199 176.600 0.034 0.000 1.049 226 E CA -0.315 56.104 56.400 0.032 0.000 0.876 226 E CB 1.025 30.762 29.700 0.061 0.000 1.035 226 E HN 0.375 nan 8.360 nan 0.000 0.419 227 V N 5.913 125.835 119.914 0.014 0.000 2.326 227 V HA 0.201 4.322 4.120 0.002 0.000 0.281 227 V C -0.429 175.666 176.094 0.003 0.000 1.015 227 V CA -0.788 61.521 62.300 0.015 0.000 0.823 227 V CB 1.442 33.267 31.823 0.004 0.000 1.009 227 V HN 0.430 nan 8.190 nan 0.000 0.436 228 V N 4.460 124.396 119.914 0.037 0.000 2.328 228 V HA 0.800 4.922 4.120 0.002 0.000 0.278 228 V C 0.476 176.599 176.094 0.049 0.000 1.021 228 V CA -0.396 61.929 62.300 0.041 0.000 0.838 228 V CB 1.251 33.165 31.823 0.152 0.000 0.999 228 V HN 0.903 nan 8.190 nan 0.000 0.447 229 A N 3.717 126.549 122.820 0.019 0.000 2.337 229 A HA 0.914 5.236 4.320 0.002 0.000 0.331 229 A C -0.159 177.445 177.584 0.034 0.000 1.137 229 A CA -0.564 51.486 52.037 0.022 0.000 0.807 229 A CB 1.892 20.893 19.000 0.002 0.000 1.250 229 A HN 0.796 nan 8.150 nan 0.000 0.468 230 S N 0.208 115.938 115.700 0.049 0.000 2.571 230 S HA 0.706 5.178 4.470 0.002 0.000 0.284 230 S C -0.288 174.360 174.600 0.081 0.000 1.128 230 S CA -0.003 58.251 58.200 0.089 0.000 0.970 230 S CB 1.125 64.436 63.200 0.185 0.000 1.039 230 S HN 1.307 nan 8.310 nan 0.000 0.485 231 T N 1.889 116.476 114.554 0.054 0.000 2.929 231 T HA 0.440 4.791 4.350 0.002 0.000 0.284 231 T C 1.189 175.919 174.700 0.050 0.000 1.014 231 T CA -0.767 61.320 62.100 -0.021 0.000 1.051 231 T CB 0.617 69.365 68.868 -0.199 0.000 1.028 231 T HN 0.730 nan 8.240 nan 0.000 0.485 232 F N -0.186 119.791 119.950 0.045 0.000 2.449 232 F HA 0.050 4.578 4.527 0.002 0.000 0.299 232 F C 1.364 177.213 175.800 0.081 0.000 1.092 232 F CA 0.454 58.484 58.000 0.050 0.000 1.446 232 F CB -0.975 38.020 39.000 -0.008 0.000 1.084 232 F HN 0.404 nan 8.300 nan 0.000 0.567 233 D N 0.798 120.895 120.400 -0.506 0.000 2.310 233 D HA -0.070 4.572 4.640 0.002 0.000 0.212 233 D C 0.469 176.700 176.300 -0.115 0.000 0.965 233 D CA 0.812 54.602 54.000 -0.350 0.000 0.879 233 D CB 0.002 40.559 40.800 -0.404 0.000 0.921 233 D HN 0.591 nan 8.370 nan 0.000 0.510 234 E N 0.458 120.636 120.200 -0.036 0.000 2.222 234 E HA 0.371 4.722 4.350 0.002 0.000 0.267 234 E C -2.408 174.095 176.600 -0.161 0.000 0.963 234 E CA -2.065 54.280 56.400 -0.092 0.000 0.837 234 E CB 1.387 31.014 29.700 -0.122 0.000 1.183 234 E HN -0.107 nan 8.360 nan 0.000 0.403 235 P HA -0.041 nan 4.420 nan 0.000 0.271 235 P C -0.059 176.974 177.300 -0.445 0.000 1.233 235 P CA 0.128 63.105 63.100 -0.204 0.000 0.789 235 P CB 0.544 32.160 31.700 -0.141 0.000 0.951 236 A N 1.381 124.085 122.820 -0.193 0.000 1.969 236 A HA -0.155 4.166 4.320 0.002 0.000 0.218 236 A C 2.066 179.548 177.584 -0.170 0.000 1.169 236 A CA 2.009 53.994 52.037 -0.087 0.000 0.635 236 A CB -1.709 17.327 19.000 0.060 0.000 0.810 236 A HN 0.612 nan 8.150 nan 0.000 0.445 237 S N -0.171 115.437 115.700 -0.152 0.000 2.442 237 S HA -0.180 4.292 4.470 0.002 0.000 0.236 237 S C 1.871 176.373 174.600 -0.163 0.000 1.007 237 S CA 1.324 59.451 58.200 -0.122 0.000 0.965 237 S CB -0.267 62.891 63.200 -0.071 0.000 0.773 237 S HN 0.585 nan 8.310 nan 0.000 0.504 238 R N 1.621 121.961 120.500 -0.267 0.000 2.062 238 R HA 0.002 4.344 4.340 0.002 0.000 0.226 238 R C 2.220 178.399 176.300 -0.202 0.000 1.125 238 R CA 1.682 57.637 56.100 -0.243 0.000 0.966 238 R CB -0.994 29.140 30.300 -0.277 0.000 0.861 238 R HN 0.557 nan 8.270 nan 0.000 0.433 239 H N -0.069 118.954 119.070 -0.078 0.000 2.353 239 H HA -0.095 4.462 4.556 0.002 0.000 0.298 239 H C 2.119 177.351 175.328 -0.160 0.000 1.103 239 H CA 1.767 57.755 56.048 -0.099 0.000 1.293 239 H CB -0.664 29.033 29.762 -0.108 0.000 1.372 239 H HN 0.086 nan 8.280 nan 0.000 0.501 240 V N 1.377 121.200 119.914 -0.151 0.000 2.332 240 V HA -0.258 3.863 4.120 0.002 0.000 0.248 240 V C 2.775 178.789 176.094 -0.133 0.000 1.055 240 V CA 2.009 64.107 62.300 -0.337 0.000 1.038 240 V CB -0.560 31.009 31.823 -0.424 0.000 0.651 240 V HN 0.417 nan 8.190 nan 0.000 0.450 241 Q N -0.279 119.479 119.800 -0.071 0.000 2.084 241 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 241 Q C 2.257 178.275 176.000 0.029 0.000 0.978 241 Q CA 2.111 57.907 55.803 -0.013 0.000 0.844 241 Q CB -0.049 28.680 28.738 -0.015 0.000 0.898 241 Q HN 0.562 nan 8.270 nan 0.000 0.426 242 V N 1.098 121.044 119.914 0.053 0.000 2.343 242 V HA -0.263 3.858 4.120 0.002 0.000 0.247 242 V C 2.446 178.624 176.094 0.141 0.000 1.051 242 V CA 1.817 64.192 62.300 0.125 0.000 1.036 242 V CB -1.183 30.713 31.823 0.122 0.000 0.654 242 V HN 0.457 nan 8.190 nan 0.000 0.451 243 A N -0.401 122.491 122.820 0.119 0.000 1.898 243 A HA -0.226 4.095 4.320 0.002 0.000 0.216 243 A C 2.198 179.997 177.584 0.358 0.000 1.181 243 A CA 1.854 54.037 52.037 0.243 0.000 0.620 243 A CB -0.458 18.596 19.000 0.091 0.000 0.819 243 A HN 0.581 nan 8.150 nan 0.000 0.442 244 E N -1.643 118.687 120.200 0.217 0.000 2.208 244 E HA -0.106 4.245 4.350 0.002 0.000 0.193 244 E C 1.838 178.466 176.600 0.047 0.000 0.988 244 E CA 0.977 57.482 56.400 0.174 0.000 0.828 244 E CB -0.089 29.701 29.700 0.150 0.000 0.763 244 E HN 0.516 nan 8.360 nan 0.000 0.478 245 M N -0.337 119.245 119.600 -0.030 0.000 2.200 245 M HA -0.087 4.395 4.480 0.002 0.000 0.265 245 M C 1.898 178.070 176.300 -0.214 0.000 1.066 245 M CA 1.019 56.178 55.300 -0.236 0.000 1.127 245 M CB 0.157 32.458 32.600 -0.498 0.000 1.379 245 M HN -0.032 nan 8.290 nan 0.000 0.420 246 V N -0.468 119.434 119.914 -0.020 0.000 2.358 246 V HA -0.212 3.909 4.120 0.002 0.000 0.246 246 V C 2.229 178.324 176.094 0.002 0.000 1.047 246 V CA 1.582 63.923 62.300 0.068 0.000 1.035 246 V CB -0.616 31.334 31.823 0.211 0.000 0.658 246 V HN 0.442 nan 8.190 nan 0.000 0.452 247 I N -0.206 120.353 120.570 -0.018 0.000 2.286 247 I HA -0.115 4.056 4.170 0.002 0.000 0.245 247 I C 2.404 178.443 176.117 -0.131 0.000 1.104 247 I CA 1.566 62.747 61.300 -0.200 0.000 1.397 247 I CB -0.295 37.453 38.000 -0.421 0.000 1.072 247 I HN 0.228 nan 8.210 nan 0.000 0.417 248 E N 0.448 120.609 120.200 -0.065 0.000 2.152 248 E HA -0.238 4.114 4.350 0.002 0.000 0.192 248 E C 2.088 178.632 176.600 -0.093 0.000 0.983 248 E CA 0.753 57.122 56.400 -0.053 0.000 0.818 248 E CB -0.324 29.373 29.700 -0.006 0.000 0.758 248 E HN 0.521 nan 8.360 nan 0.000 0.467 249 K N 0.978 121.316 120.400 -0.104 0.000 2.057 249 K HA -0.074 4.247 4.320 0.002 0.000 0.207 249 K C 2.077 178.626 176.600 -0.084 0.000 1.049 249 K CA 1.206 57.433 56.287 -0.100 0.000 0.931 249 K CB -0.068 32.376 32.500 -0.094 0.000 0.714 249 K HN 0.034 nan 8.250 nan 0.000 0.440 250 A N 1.361 124.133 122.820 -0.080 0.000 2.019 250 A HA -0.171 4.150 4.320 0.002 0.000 0.219 250 A C 1.851 179.366 177.584 -0.114 0.000 1.164 250 A CA 1.620 53.608 52.037 -0.082 0.000 0.644 250 A CB -0.289 18.654 19.000 -0.094 0.000 0.805 250 A HN 0.349 nan 8.150 nan 0.000 0.449 251 K N -0.944 119.365 120.400 -0.152 0.000 2.103 251 K HA -0.038 4.283 4.320 0.002 0.000 0.204 251 K C 2.076 178.575 176.600 -0.168 0.000 1.052 251 K CA 0.850 57.014 56.287 -0.205 0.000 0.945 251 K CB -0.075 32.236 32.500 -0.314 0.000 0.722 251 K HN 0.174 nan 8.250 nan 0.000 0.443 252 R N 0.895 121.309 120.500 -0.144 0.000 2.148 252 R HA -0.024 4.317 4.340 0.002 0.000 0.227 252 R C 2.101 178.296 176.300 -0.175 0.000 1.103 252 R CA 0.970 56.984 56.100 -0.143 0.000 0.983 252 R CB -0.646 29.558 30.300 -0.160 0.000 0.874 252 R HN 0.260 nan 8.270 nan 0.000 0.451 253 L N -0.288 120.861 121.223 -0.123 0.000 2.162 253 L HA -0.040 4.302 4.340 0.002 0.000 0.205 253 L C 2.233 179.095 176.870 -0.014 0.000 1.086 253 L CA 0.554 55.349 54.840 -0.076 0.000 0.778 253 L CB -0.350 41.696 42.059 -0.023 0.000 0.928 253 L HN -0.119 nan 8.230 nan 0.000 0.446 254 V N -0.103 119.790 119.914 -0.036 0.000 2.515 254 V HA -0.240 3.881 4.120 0.002 0.000 0.250 254 V C 2.242 178.337 176.094 0.002 0.000 1.058 254 V CA 1.533 63.816 62.300 -0.027 0.000 1.064 254 V CB -0.463 31.318 31.823 -0.070 0.000 0.675 254 V HN 0.433 nan 8.190 nan 0.000 0.461 255 E N -0.729 119.478 120.200 0.012 0.000 2.209 255 E HA -0.196 4.156 4.350 0.002 0.000 0.196 255 E C 1.435 178.131 176.600 0.159 0.000 0.993 255 E CA 1.052 57.492 56.400 0.067 0.000 0.819 255 E CB -0.137 29.616 29.700 0.088 0.000 0.745 255 E HN 0.736 nan 8.360 nan 0.000 0.477 256 H N 0.196 119.246 119.070 -0.032 0.000 2.568 256 H HA 0.180 4.737 4.556 0.002 0.000 0.302 256 H C -0.421 174.902 175.328 -0.008 0.000 1.065 256 H CA -0.292 55.748 56.048 -0.012 0.000 1.140 256 H CB 0.087 29.853 29.762 0.007 0.000 1.474 256 H HN -0.017 nan 8.280 nan 0.000 0.545 257 K N 1.541 121.986 120.400 0.076 0.000 3.419 257 K HA -0.183 4.139 4.320 0.002 0.000 0.272 257 K C -0.580 176.041 176.600 0.035 0.000 0.973 257 K CA 0.612 56.918 56.287 0.033 0.000 0.749 257 K CB -0.733 31.775 32.500 0.013 0.000 1.403 257 K HN 0.446 nan 8.250 nan 0.000 0.456 258 K N 0.593 121.012 120.400 0.032 0.000 2.385 258 K HA 0.275 4.596 4.320 0.002 0.000 0.248 258 K C -0.888 175.713 176.600 0.001 0.000 0.955 258 K CA -1.070 55.229 56.287 0.021 0.000 0.816 258 K CB 1.399 33.919 32.500 0.033 0.000 1.250 258 K HN 0.001 nan 8.250 nan 0.000 0.434 259 D N 2.119 122.518 120.400 -0.002 0.000 2.411 259 D HA 0.167 4.808 4.640 0.002 0.000 0.225 259 D C -0.582 175.710 176.300 -0.014 0.000 1.156 259 D CA -0.148 53.844 54.000 -0.013 0.000 0.874 259 D CB 1.041 41.832 40.800 -0.015 0.000 1.034 259 D HN 0.037 nan 8.370 nan 0.000 0.502 260 V N 3.376 123.277 119.914 -0.021 0.000 2.481 260 V HA 0.430 4.552 4.120 0.002 0.000 0.286 260 V C 0.588 176.669 176.094 -0.022 0.000 1.042 260 V CA -0.725 61.565 62.300 -0.017 0.000 0.928 260 V CB 1.639 33.447 31.823 -0.025 0.000 0.986 260 V HN 0.319 nan 8.190 nan 0.000 0.462 261 I N 5.381 125.948 120.570 -0.006 0.000 2.410 261 I HA 0.467 4.638 4.170 0.002 0.000 0.286 261 I C -0.613 175.520 176.117 0.026 0.000 1.009 261 I CA -0.281 61.019 61.300 0.000 0.000 1.111 261 I CB 1.745 39.745 38.000 0.000 0.000 1.262 261 I HN 0.427 nan 8.210 nan 0.000 0.443 262 I N 7.200 127.793 120.570 0.038 0.000 2.307 262 I HA 0.282 4.453 4.170 0.002 0.000 0.289 262 I C -0.320 175.865 176.117 0.114 0.000 1.021 262 I CA -0.427 60.928 61.300 0.091 0.000 1.224 262 I CB 0.995 39.067 38.000 0.120 0.000 1.376 262 I HN 0.354 nan 8.210 nan 0.000 0.470 263 L N 7.463 128.746 121.223 0.099 0.000 2.302 263 L HA 0.296 4.637 4.340 0.002 0.000 0.285 263 L C -0.403 176.525 176.870 0.097 0.000 1.090 263 L CA -0.532 54.361 54.840 0.088 0.000 0.866 263 L CB 0.693 42.787 42.059 0.059 0.000 1.244 263 L HN 0.456 nan 8.230 nan 0.000 0.435 264 L N 3.216 124.511 121.223 0.119 0.000 2.265 264 L HA 0.376 4.717 4.340 0.002 0.000 0.288 264 L C -0.265 176.609 176.870 0.006 0.000 1.058 264 L CA 0.056 54.942 54.840 0.077 0.000 0.809 264 L CB 1.106 43.228 42.059 0.105 0.000 1.179 264 L HN 0.308 nan 8.230 nan 0.000 0.429 265 D N 3.472 123.860 120.400 -0.020 0.000 2.295 265 D HA 0.419 5.060 4.640 0.002 0.000 0.248 265 D C -0.377 175.866 176.300 -0.095 0.000 1.154 265 D CA 0.873 54.844 54.000 -0.048 0.000 0.857 265 D CB 0.669 41.449 40.800 -0.033 0.000 1.117 265 D HN 0.813 nan 8.370 nan 0.000 0.468 266 S N 2.500 118.128 115.700 -0.120 0.000 3.471 266 S HA -0.263 4.208 4.470 0.002 0.000 0.577 266 S C 0.718 175.183 174.600 -0.226 0.000 0.626 266 S CA 0.250 58.352 58.200 -0.164 0.000 1.399 266 S CB -1.804 61.313 63.200 -0.139 0.000 0.984 266 S HN 0.548 nan 8.310 nan 0.000 0.905 267 I N 3.243 123.625 120.570 -0.314 0.000 2.617 267 I HA -0.041 4.130 4.170 0.002 0.000 0.256 267 I C 2.378 178.264 176.117 -0.385 0.000 1.167 267 I CA 2.055 63.092 61.300 -0.438 0.000 1.469 267 I CB -0.404 37.152 38.000 -0.740 0.000 1.098 267 I HN 0.998 nan 8.210 nan 0.000 0.436 268 T N -1.893 112.474 114.554 -0.311 0.000 2.833 268 T HA -0.115 4.236 4.350 0.002 0.000 0.269 268 T C 2.090 176.710 174.700 -0.133 0.000 1.054 268 T CA 0.798 62.780 62.100 -0.197 0.000 1.135 268 T CB -0.349 68.432 68.868 -0.144 0.000 0.869 268 T HN 0.195 nan 8.240 nan 0.000 0.466 269 R N 0.303 120.711 120.500 -0.152 0.000 2.161 269 R HA 0.314 4.655 4.340 0.002 0.000 0.213 269 R C 2.288 178.504 176.300 -0.140 0.000 1.055 269 R CA 0.310 56.324 56.100 -0.144 0.000 0.996 269 R CB -1.052 29.148 30.300 -0.167 0.000 0.901 269 R HN 0.378 nan 8.270 nan 0.000 0.456 270 L N 0.808 121.942 121.223 -0.148 0.000 2.093 270 L HA 0.013 4.354 4.340 0.002 0.000 0.208 270 L C 2.025 178.929 176.870 0.056 0.000 1.085 270 L CA 1.862 56.638 54.840 -0.107 0.000 0.755 270 L CB -0.715 41.233 42.059 -0.185 0.000 0.904 270 L HN 0.099 nan 8.230 nan 0.000 0.435 271 A N -0.692 122.163 122.820 0.057 0.000 1.898 271 A HA -0.149 4.172 4.320 0.002 0.000 0.216 271 A C 2.391 180.053 177.584 0.130 0.000 1.181 271 A CA 1.163 53.294 52.037 0.156 0.000 0.620 271 A CB -0.494 18.571 19.000 0.109 0.000 0.819 271 A HN 0.395 nan 8.150 nan 0.000 0.442 272 R N -0.407 120.122 120.500 0.049 0.000 2.096 272 R HA -0.188 4.153 4.340 0.002 0.000 0.240 272 R C 2.465 178.805 176.300 0.066 0.000 1.139 272 R CA 1.568 57.692 56.100 0.040 0.000 0.952 272 R CB -0.755 29.539 30.300 -0.009 0.000 0.854 272 R HN 0.537 nan 8.270 nan 0.000 0.436 273 A N 0.032 122.884 122.820 0.052 0.000 1.873 273 A HA -0.176 4.145 4.320 0.002 0.000 0.215 273 A C 1.993 179.614 177.584 0.063 0.000 1.186 273 A CA 1.125 53.208 52.037 0.077 0.000 0.616 273 A CB -0.787 18.266 19.000 0.088 0.000 0.823 273 A HN 0.291 nan 8.150 nan 0.000 0.442 274 Y N 0.610 120.948 120.300 0.064 0.000 2.207 274 Y HA -0.217 4.334 4.550 0.002 0.000 0.287 274 Y C 2.452 178.387 175.900 0.059 0.000 1.156 274 Y CA 1.358 59.495 58.100 0.062 0.000 1.182 274 Y CB -0.498 38.000 38.460 0.064 0.000 0.979 274 Y HN 0.488 nan 8.280 nan 0.000 0.521 275 N N -0.467 118.365 118.700 0.220 0.000 2.166 275 N HA -0.166 4.575 4.740 0.002 0.000 0.186 275 N C 1.558 177.132 175.510 0.108 0.000 1.019 275 N CA 1.912 55.047 53.050 0.142 0.000 0.856 275 N CB 0.009 38.561 38.487 0.108 0.000 0.993 275 N HN 0.481 nan 8.380 nan 0.000 0.426 276 T N -2.535 112.077 114.554 0.098 0.000 3.067 276 T HA 0.088 4.439 4.350 0.002 0.000 0.261 276 T C 1.916 176.657 174.700 0.069 0.000 1.110 276 T CA 0.301 62.445 62.100 0.073 0.000 1.113 276 T CB 0.080 68.986 68.868 0.064 0.000 0.917 276 T HN -0.060 nan 8.240 nan 0.000 0.499 277 V N 0.977 120.944 119.914 0.089 0.000 2.725 277 V HA 0.176 4.298 4.120 0.002 0.000 0.247 277 V C 1.109 177.260 176.094 0.094 0.000 1.058 277 V CA 0.339 62.688 62.300 0.082 0.000 1.080 277 V CB 0.078 31.952 31.823 0.085 0.000 0.713 277 V HN 0.367 nan 8.190 nan 0.000 0.465 278 V N 3.570 123.553 119.914 0.116 0.000 2.383 278 V HA 0.377 4.498 4.120 0.002 0.000 0.275 278 V C -2.269 173.866 176.094 0.068 0.000 1.036 278 V CA -1.399 60.961 62.300 0.098 0.000 0.889 278 V CB 1.149 33.042 31.823 0.116 0.000 0.985 278 V HN 0.372 nan 8.190 nan 0.000 0.459 279 P HA 0.837 nan 4.420 nan 0.000 0.301 279 P C -0.837 176.479 177.300 0.027 0.000 1.337 279 P CA -0.410 62.712 63.100 0.037 0.000 0.889 279 P CB 2.239 33.958 31.700 0.032 0.000 1.050 285 L N 2.788 124.019 121.223 0.012 0.000 2.319 285 L HA 0.951 5.292 4.340 0.002 0.000 0.267 285 L C 0.241 177.121 176.870 0.016 0.000 1.011 285 L CA -0.419 54.431 54.840 0.017 0.000 0.818 285 L CB 2.157 44.227 42.059 0.019 0.000 1.316 285 L HN 0.718 nan 8.230 nan 0.000 0.432 286 T N 0.262 114.828 114.554 0.020 0.000 3.233 286 T HA 0.502 4.854 4.350 0.002 0.000 0.324 286 T C 0.260 174.975 174.700 0.024 0.000 0.992 286 T CA 0.054 62.166 62.100 0.020 0.000 1.414 286 T CB -0.331 68.549 68.868 0.019 0.000 0.935 286 T HN 1.136 nan 8.240 nan 0.000 0.544 287 G N 1.429 110.242 108.800 0.022 0.000 2.171 287 G HA2 0.175 4.136 3.960 0.002 0.000 0.238 287 G HA3 0.175 4.136 3.960 0.002 0.000 0.238 287 G C 1.176 176.091 174.900 0.025 0.000 1.039 287 G CA 0.775 45.888 45.100 0.023 0.000 0.759 287 G HN 2.131 nan 8.290 nan 0.000 0.501 288 G N -2.769 106.046 108.800 0.024 0.000 2.259 288 G HA2 0.089 4.051 3.960 0.002 0.000 0.217 288 G HA3 0.089 4.051 3.960 0.002 0.000 0.217 288 G C 0.722 175.642 174.900 0.033 0.000 1.001 288 G CA 0.919 46.035 45.100 0.026 0.000 0.627 288 G HN 2.054 nan 8.290 nan 0.000 0.501 289 V N 1.871 121.807 119.914 0.037 0.000 2.398 289 V HA 0.616 4.737 4.120 0.002 0.000 0.286 289 V C -0.165 175.953 176.094 0.040 0.000 1.026 289 V CA -0.237 62.090 62.300 0.045 0.000 0.868 289 V CB 1.477 33.333 31.823 0.055 0.000 0.982 289 V HN 0.341 nan 8.190 nan 0.000 0.443 290 D N 5.720 126.146 120.400 0.043 0.000 2.389 290 D HA 0.226 4.867 4.640 0.002 0.000 0.263 290 D C 1.218 177.538 176.300 0.034 0.000 1.255 290 D CA 0.842 54.864 54.000 0.036 0.000 0.914 290 D CB 1.509 42.334 40.800 0.041 0.000 1.116 290 D HN 0.751 nan 8.370 nan 0.000 0.502 291 A N 4.822 127.656 122.820 0.023 0.000 2.032 291 A HA -0.275 4.046 4.320 0.002 0.000 0.221 291 A C 2.084 179.675 177.584 0.012 0.000 1.165 291 A CA 1.332 53.378 52.037 0.016 0.000 0.645 291 A CB -0.491 18.513 19.000 0.007 0.000 0.807 291 A HN 0.758 nan 8.150 nan 0.000 0.453 292 N N 0.267 118.974 118.700 0.011 0.000 2.270 292 N HA -0.052 4.689 4.740 0.002 0.000 0.181 292 N C 1.718 177.246 175.510 0.030 0.000 1.016 292 N CA 1.179 54.231 53.050 0.004 0.000 0.870 292 N CB -0.191 38.293 38.487 -0.006 0.000 0.979 292 N HN 0.389 nan 8.380 nan 0.000 0.431 293 A N 0.689 123.534 122.820 0.043 0.000 2.119 293 A HA 0.068 4.389 4.320 0.002 0.000 0.217 293 A C 2.090 179.699 177.584 0.042 0.000 1.153 293 A CA 0.282 52.354 52.037 0.058 0.000 0.692 293 A CB -0.323 18.727 19.000 0.083 0.000 0.799 293 A HN 0.305 nan 8.150 nan 0.000 0.458 294 L N -0.917 120.332 121.223 0.044 0.000 2.610 294 L HA -0.080 4.261 4.340 0.002 0.000 0.232 294 L C 2.260 179.117 176.870 -0.021 0.000 1.149 294 L CA 0.551 55.409 54.840 0.029 0.000 0.872 294 L CB -0.563 41.508 42.059 0.021 0.000 0.992 294 L HN 0.609 nan 8.230 nan 0.000 0.447 295 H N 0.874 119.882 119.070 -0.103 0.000 2.387 295 H HA -0.106 4.452 4.556 0.003 0.000 0.299 295 H C 1.949 177.189 175.328 -0.147 0.000 1.090 295 H CA 1.175 57.155 56.048 -0.113 0.000 1.332 295 H CB 0.452 30.159 29.762 -0.091 0.000 1.386 295 H HN 0.269 nan 8.280 nan 0.000 0.516 296 R N -0.185 120.097 120.500 -0.362 0.000 2.062 296 R HA -0.007 4.334 4.340 0.002 0.000 0.226 296 R C -0.614 175.417 176.300 -0.449 0.000 1.125 296 R CA 0.725 56.454 56.100 -0.618 0.000 0.966 296 R CB -1.762 27.823 30.300 -1.192 0.000 0.861 296 R HN 0.446 nan 8.270 nan 0.000 0.433 297 P HA -0.089 nan 4.420 nan 0.000 0.216 297 P C 0.987 178.487 177.300 0.334 0.000 1.150 297 P CA 1.338 64.537 63.100 0.166 0.000 0.837 297 P CB -0.066 31.838 31.700 0.340 0.000 0.786 298 K N -0.734 119.724 120.400 0.097 0.000 2.209 298 K HA -0.085 4.236 4.320 0.002 0.000 0.204 298 K C 2.314 178.951 176.600 0.061 0.000 1.048 298 K CA 0.860 57.148 56.287 0.001 0.000 0.940 298 K CB -0.141 32.227 32.500 -0.220 0.000 0.729 298 K HN 0.040 nan 8.250 nan 0.000 0.451 299 R N -0.026 120.452 120.500 -0.037 0.000 2.066 299 R HA -0.087 4.254 4.340 0.002 0.000 0.232 299 R C 2.164 178.545 176.300 0.134 0.000 1.131 299 R CA 1.241 57.324 56.100 -0.028 0.000 0.955 299 R CB -0.401 29.802 30.300 -0.161 0.000 0.851 299 R HN 0.183 nan 8.270 nan 0.000 0.432 300 F N 0.513 120.516 119.950 0.089 0.000 2.025 300 F HA -0.314 4.214 4.527 0.002 0.000 0.297 300 F C 2.160 178.085 175.800 0.209 0.000 1.132 300 F CA 1.761 59.860 58.000 0.165 0.000 1.191 300 F CB -0.488 38.646 39.000 0.222 0.000 0.963 300 F HN -0.050 nan 8.300 nan 0.000 0.481 301 F N 1.069 121.330 119.950 0.518 0.000 2.216 301 F HA 0.001 4.529 4.527 0.002 0.000 0.300 301 F C 2.317 178.219 175.800 0.170 0.000 1.085 301 F CA 1.543 59.770 58.000 0.378 0.000 1.326 301 F CB -1.060 38.208 39.000 0.445 0.000 1.027 301 F HN 0.012 nan 8.300 nan 0.000 0.497 302 G N -1.078 107.818 108.800 0.160 0.000 2.744 302 G HA2 0.047 4.009 3.960 0.002 0.000 0.211 302 G HA3 0.047 4.009 3.960 0.002 0.000 0.211 302 G C 1.661 176.534 174.900 -0.045 0.000 1.143 302 G CA 0.473 45.575 45.100 0.003 0.000 0.788 302 G HN 0.513 nan 8.290 nan 0.000 0.534 303 A N 0.398 123.188 122.820 -0.050 0.000 2.067 303 A HA 0.607 4.928 4.320 0.002 0.000 0.217 303 A C 1.753 179.264 177.584 -0.123 0.000 1.156 303 A CA 0.840 52.833 52.037 -0.073 0.000 0.683 303 A CB -0.251 18.689 19.000 -0.101 0.000 0.808 303 A HN 0.694 nan 8.150 nan 0.000 0.455 304 A N 1.345 124.061 122.820 -0.174 0.000 2.522 304 A HA 0.475 4.796 4.320 0.002 0.000 0.256 304 A C 0.565 178.055 177.584 -0.157 0.000 1.086 304 A CA 0.114 52.036 52.037 -0.193 0.000 0.763 304 A CB -0.297 18.532 19.000 -0.284 0.000 1.024 304 A HN 0.729 nan 8.150 nan 0.000 0.502 305 R N 1.700 122.134 120.500 -0.110 0.000 2.634 305 R HA 0.353 4.694 4.340 0.002 0.000 0.263 305 R C -1.252 175.029 176.300 -0.032 0.000 1.060 305 R CA -0.898 55.166 56.100 -0.060 0.000 0.898 305 R CB 0.711 30.984 30.300 -0.044 0.000 1.253 305 R HN 0.540 nan 8.270 nan 0.000 0.461 306 N N 0.988 119.696 118.700 0.014 0.000 2.488 306 N HA 0.227 4.968 4.740 0.002 0.000 0.274 306 N C -0.977 174.532 175.510 -0.001 0.000 1.111 306 N CA -0.311 52.748 53.050 0.016 0.000 0.974 306 N CB 1.514 40.029 38.487 0.047 0.000 1.089 306 N HN 0.450 nan 8.380 nan 0.000 0.465 307 V N 3.839 123.746 119.914 -0.012 0.000 2.407 307 V HA 0.138 4.259 4.120 0.002 0.000 0.278 307 V C 1.534 177.621 176.094 -0.012 0.000 1.037 307 V CA -0.526 61.764 62.300 -0.016 0.000 0.900 307 V CB 1.202 33.010 31.823 -0.025 0.000 0.983 307 V HN 0.856 nan 8.190 nan 0.000 0.459 308 E N 3.738 123.931 120.200 -0.010 0.000 2.038 308 E HA -0.186 4.165 4.350 0.002 0.000 0.195 308 E C 1.115 177.709 176.600 -0.010 0.000 1.000 308 E CA 1.387 57.781 56.400 -0.010 0.000 0.803 308 E CB 0.248 29.943 29.700 -0.008 0.000 0.750 308 E HN 0.855 nan 8.360 nan 0.000 0.448 309 E N 0.668 120.861 120.200 -0.012 0.000 2.424 309 E HA 0.186 4.537 4.350 0.002 0.000 0.237 309 E C 0.386 176.978 176.600 -0.013 0.000 1.381 309 E CA 0.492 56.885 56.400 -0.012 0.000 1.587 309 E CB -0.315 29.377 29.700 -0.014 0.000 1.398 309 E HN 0.340 nan 8.360 nan 0.000 0.439 310 G N -0.132 108.662 108.800 -0.011 0.000 2.728 310 G HA2 0.209 4.170 3.960 0.002 0.000 0.686 310 G HA3 0.209 4.170 3.960 0.002 0.000 0.686 310 G C 0.284 175.178 174.900 -0.010 0.000 1.337 310 G CA -0.139 44.956 45.100 -0.009 0.000 0.861 310 G HN 1.114 nan 8.290 nan 0.000 0.597 311 G N -0.858 107.937 108.800 -0.008 0.000 2.758 311 G HA2 0.502 4.463 3.960 0.002 0.000 0.686 311 G HA3 0.502 4.463 3.960 0.002 0.000 0.686 311 G C 0.157 175.046 174.900 -0.018 0.000 1.389 311 G CA 0.713 45.807 45.100 -0.010 0.000 0.845 311 G HN 3.079 nan 8.290 nan 0.000 0.572 312 S N -1.231 114.454 115.700 -0.025 0.000 2.552 312 S HA 0.708 5.179 4.470 0.002 0.000 0.272 312 S C -1.288 173.283 174.600 -0.048 0.000 1.150 312 S CA -0.313 57.867 58.200 -0.033 0.000 0.849 312 S CB 2.040 65.226 63.200 -0.024 0.000 1.113 312 S HN 2.235 nan 8.310 nan 0.000 0.458 313 L N 2.036 123.221 121.223 -0.064 0.000 2.325 313 L HA 0.844 5.185 4.340 0.002 0.000 0.281 313 L C -0.376 176.440 176.870 -0.090 0.000 1.004 313 L CA 0.245 55.036 54.840 -0.082 0.000 0.823 313 L CB 1.771 43.764 42.059 -0.110 0.000 1.236 313 L HN 1.079 nan 8.230 nan 0.000 0.415 314 T N 5.682 120.188 114.554 -0.079 0.000 2.841 314 T HA 0.689 5.040 4.350 0.002 0.000 0.285 314 T C -0.680 173.986 174.700 -0.056 0.000 0.991 314 T CA -0.375 61.673 62.100 -0.087 0.000 0.966 314 T CB 0.443 69.265 68.868 -0.076 0.000 0.962 314 T HN 0.490 nan 8.240 nan 0.000 0.438 315 I N 5.671 126.200 120.570 -0.068 0.000 2.389 315 I HA 0.450 4.622 4.170 0.002 0.000 0.288 315 I C -0.431 175.741 176.117 0.090 0.000 0.999 315 I CA -1.089 60.237 61.300 0.044 0.000 1.129 315 I CB 1.792 39.857 38.000 0.109 0.000 1.288 315 I HN 0.520 nan 8.210 nan 0.000 0.444 316 I N 6.045 126.695 120.570 0.133 0.000 2.388 316 I HA 0.479 4.650 4.170 0.002 0.000 0.281 316 I C 0.349 176.569 176.117 0.172 0.000 1.046 316 I CA -0.328 61.059 61.300 0.144 0.000 1.187 316 I CB 0.911 38.953 38.000 0.070 0.000 1.351 316 I HN 0.533 nan 8.210 nan 0.000 0.472 317 A N 4.896 127.866 122.820 0.251 0.000 2.324 317 A HA 0.740 5.062 4.320 0.002 0.000 0.330 317 A C 0.432 177.990 177.584 -0.043 0.000 1.165 317 A CA -0.462 51.625 52.037 0.084 0.000 0.813 317 A CB 0.820 19.829 19.000 0.016 0.000 1.197 317 A HN 0.695 nan 8.150 nan 0.000 0.484 318 T N -0.168 114.335 114.554 -0.085 0.000 2.845 318 T HA 0.643 4.994 4.350 0.002 0.000 0.288 318 T C -0.025 174.575 174.700 -0.168 0.000 0.980 318 T CA 0.044 62.081 62.100 -0.104 0.000 1.071 318 T CB 1.360 70.182 68.868 -0.076 0.000 0.941 318 T HN 1.402 nan 8.240 nan 0.000 0.487 319 A N 4.025 126.757 122.820 -0.147 0.000 2.258 319 A HA 0.618 4.939 4.320 0.002 0.000 0.316 319 A C -0.321 177.181 177.584 -0.135 0.000 1.279 319 A CA -0.870 51.084 52.037 -0.138 0.000 0.876 319 A CB 0.105 19.109 19.000 0.008 0.000 1.170 319 A HN 0.736 nan 8.150 nan 0.000 0.520 320 L N 3.363 124.507 121.223 -0.133 0.000 2.369 320 L HA 0.351 4.692 4.340 0.002 0.000 0.279 320 L C 0.202 176.987 176.870 -0.143 0.000 1.108 320 L CA 0.773 55.539 54.840 -0.124 0.000 0.852 320 L CB -0.073 41.923 42.059 -0.105 0.000 1.169 320 L HN 0.613 nan 8.230 nan 0.000 0.452 321 I N 2.480 122.948 120.570 -0.170 0.000 2.846 321 I HA 0.281 4.452 4.170 0.002 0.000 0.307 321 I C -0.105 175.933 176.117 -0.132 0.000 1.053 321 I CA -0.619 60.557 61.300 -0.206 0.000 1.050 321 I CB 1.896 39.679 38.000 -0.362 0.000 1.239 321 I HN 0.594 nan 8.210 nan 0.000 0.439 322 D N 2.477 122.810 120.400 -0.112 0.000 2.837 322 D HA -0.168 4.473 4.640 0.002 0.000 0.230 322 D C 1.102 177.366 176.300 -0.060 0.000 1.152 322 D CA 1.217 55.173 54.000 -0.074 0.000 0.736 322 D CB -1.106 39.654 40.800 -0.068 0.000 1.084 322 D HN 0.621 nan 8.370 nan 0.000 0.429 323 T N -1.041 113.476 114.554 -0.062 0.000 2.904 323 T HA 0.168 4.520 4.350 0.002 0.000 0.267 323 T C 1.675 176.349 174.700 -0.043 0.000 1.059 323 T CA 1.450 63.518 62.100 -0.055 0.000 1.137 323 T CB 0.054 68.887 68.868 -0.058 0.000 0.879 323 T HN 0.650 nan 8.240 nan 0.000 0.467 324 G N 1.078 109.856 108.800 -0.036 0.000 2.140 324 G HA2 -0.170 3.791 3.960 0.002 0.000 0.211 324 G HA3 -0.170 3.791 3.960 0.002 0.000 0.211 324 G C 0.146 175.032 174.900 -0.022 0.000 1.013 324 G CA 0.171 45.254 45.100 -0.027 0.000 0.705 324 G HN 0.674 nan 8.290 nan 0.000 0.508 325 S N -0.910 114.777 115.700 -0.022 0.000 2.605 325 S HA 0.630 5.101 4.470 0.002 0.000 0.308 325 S C 1.105 175.703 174.600 -0.004 0.000 1.113 325 S CA -0.138 58.053 58.200 -0.015 0.000 1.049 325 S CB 1.412 64.600 63.200 -0.021 0.000 1.001 325 S HN 0.284 nan 8.310 nan 0.000 0.480 326 K N 3.966 124.367 120.400 0.003 0.000 2.209 326 K HA 0.079 4.401 4.320 0.002 0.000 0.204 326 K C 1.878 178.491 176.600 0.022 0.000 1.048 326 K CA 1.636 57.931 56.287 0.013 0.000 0.940 326 K CB -0.140 32.368 32.500 0.014 0.000 0.729 326 K HN 0.718 nan 8.250 nan 0.000 0.451 327 M N 0.373 119.984 119.600 0.019 0.000 2.067 327 M HA -0.199 4.283 4.480 0.002 0.000 0.260 327 M C 1.190 177.509 176.300 0.031 0.000 1.069 327 M CA 1.766 57.083 55.300 0.027 0.000 1.117 327 M CB -0.321 32.292 32.600 0.021 0.000 1.334 327 M HN 0.110 nan 8.290 nan 0.000 0.407 328 D N 0.156 120.564 120.400 0.013 0.000 2.149 328 D HA -0.160 4.481 4.640 0.002 0.000 0.198 328 D C 1.914 178.237 176.300 0.039 0.000 0.990 328 D CA 1.127 55.131 54.000 0.006 0.000 0.839 328 D CB -0.364 40.421 40.800 -0.026 0.000 0.948 328 D HN 0.366 nan 8.370 nan 0.000 0.460 329 E N 0.317 120.542 120.200 0.041 0.000 2.152 329 E HA -0.051 4.301 4.350 0.002 0.000 0.192 329 E C 2.413 179.087 176.600 0.124 0.000 0.983 329 E CA 0.218 56.661 56.400 0.073 0.000 0.818 329 E CB -0.126 29.600 29.700 0.043 0.000 0.758 329 E HN 0.197 nan 8.360 nan 0.000 0.467 330 V N 1.455 121.425 119.914 0.093 0.000 2.488 330 V HA -0.162 3.960 4.120 0.002 0.000 0.246 330 V C 2.358 178.523 176.094 0.119 0.000 1.046 330 V CA 0.954 63.310 62.300 0.093 0.000 1.053 330 V CB -0.373 31.489 31.823 0.064 0.000 0.679 330 V HN 0.149 nan 8.190 nan 0.000 0.458 331 I N -0.702 119.946 120.570 0.130 0.000 2.226 331 I HA -0.306 3.865 4.170 0.002 0.000 0.245 331 I C 2.428 178.693 176.117 0.248 0.000 1.100 331 I CA 2.069 63.477 61.300 0.180 0.000 1.374 331 I CB -0.460 37.603 38.000 0.104 0.000 1.057 331 I HN 0.368 nan 8.210 nan 0.000 0.413 332 Y N 1.842 122.179 120.300 0.060 0.000 2.274 332 Y HA -0.249 4.302 4.550 0.002 0.000 0.290 332 Y C 2.471 178.436 175.900 0.109 0.000 1.145 332 Y CA 1.557 59.688 58.100 0.051 0.000 1.203 332 Y CB -0.137 38.322 38.460 -0.001 0.000 0.984 332 Y HN 0.154 nan 8.280 nan 0.000 0.533 333 E N 0.087 120.330 120.200 0.072 0.000 2.077 333 E HA -0.186 4.165 4.350 0.002 0.000 0.193 333 E C 1.930 178.501 176.600 -0.049 0.000 0.989 333 E CA 1.287 57.680 56.400 -0.012 0.000 0.800 333 E CB -0.084 29.652 29.700 0.060 0.000 0.746 333 E HN 0.613 nan 8.360 nan 0.000 0.452 334 E N -0.322 119.884 120.200 0.009 0.000 2.274 334 E HA -0.070 4.282 4.350 0.002 0.000 0.194 334 E C 1.509 178.004 176.600 -0.176 0.000 0.996 334 E CA 0.412 56.772 56.400 -0.067 0.000 0.840 334 E CB -0.076 29.585 29.700 -0.065 0.000 0.772 334 E HN 0.251 nan 8.360 nan 0.000 0.491 335 F N 1.065 120.922 119.950 -0.154 0.000 2.765 335 F HA 0.112 4.640 4.527 0.002 0.000 0.302 335 F C 0.893 176.571 175.800 -0.204 0.000 1.111 335 F CA 0.058 57.959 58.000 -0.165 0.000 1.359 335 F CB 0.270 39.130 39.000 -0.234 0.000 1.097 335 F HN -0.364 nan 8.300 nan 0.000 0.577 336 K N 0.697 121.003 120.400 -0.157 0.000 2.430 336 K HA 0.207 4.528 4.320 0.002 0.000 0.280 336 K C 1.139 177.707 176.600 -0.054 0.000 1.063 336 K CA 0.861 57.035 56.287 -0.188 0.000 1.071 336 K CB -0.151 32.227 32.500 -0.203 0.000 0.899 336 K HN 0.377 nan 8.250 nan 0.000 0.473 337 G N 2.329 111.128 108.800 -0.000 0.000 2.143 337 G HA2 -0.309 3.653 3.960 0.002 0.000 0.248 337 G HA3 -0.309 3.653 3.960 0.002 0.000 0.248 337 G C 0.766 175.699 174.900 0.055 0.000 0.991 337 G CA 0.740 45.860 45.100 0.034 0.000 0.689 337 G HN 0.706 nan 8.290 nan 0.000 0.522 338 T N -2.201 112.415 114.554 0.102 0.000 3.009 338 T HA 0.444 4.796 4.350 0.002 0.000 0.258 338 T C 1.622 176.426 174.700 0.174 0.000 1.063 338 T CA 1.257 63.443 62.100 0.143 0.000 1.139 338 T CB 0.442 69.436 68.868 0.211 0.000 0.890 338 T HN 1.368 nan 8.240 nan 0.000 0.471 339 G N 1.877 110.826 108.800 0.249 0.000 2.507 339 G HA2 0.410 4.371 3.960 0.002 0.000 0.271 339 G HA3 0.410 4.371 3.960 0.002 0.000 0.271 339 G C 0.196 175.131 174.900 0.059 0.000 1.189 339 G CA -0.680 44.517 45.100 0.161 0.000 0.859 339 G HN 0.464 nan 8.290 nan 0.000 0.542 340 N N -0.665 118.021 118.700 -0.024 0.000 2.214 340 N HA 0.191 4.932 4.740 0.002 0.000 0.214 340 N C 0.131 175.652 175.510 0.018 0.000 1.132 340 N CA -0.210 52.842 53.050 0.004 0.000 0.856 340 N CB 0.845 39.317 38.487 -0.025 0.000 1.020 340 N HN 0.370 nan 8.380 nan 0.000 0.509 341 M N 1.197 120.805 119.600 0.013 0.000 2.325 341 M HA 0.248 4.730 4.480 0.002 0.000 0.285 341 M C -2.191 174.136 176.300 0.045 0.000 1.119 341 M CA -0.102 55.211 55.300 0.021 0.000 0.959 341 M CB 2.100 34.689 32.600 -0.018 0.000 1.737 341 M HN 0.325 nan 8.290 nan 0.000 0.486 342 E N 4.107 124.330 120.200 0.039 0.000 2.321 342 E HA 0.656 5.007 4.350 0.002 0.000 0.278 342 E C -2.111 174.490 176.600 0.002 0.000 0.902 342 E CA -1.033 55.375 56.400 0.012 0.000 0.758 342 E CB 2.932 32.644 29.700 0.020 0.000 1.213 342 E HN 0.578 nan 8.360 nan 0.000 0.426 343 L N 3.350 124.539 121.223 -0.056 0.000 2.343 343 L HA 0.405 4.747 4.340 0.002 0.000 0.278 343 L C -1.206 175.620 176.870 -0.074 0.000 0.996 343 L CA -0.331 54.501 54.840 -0.013 0.000 0.831 343 L CB 1.217 43.274 42.059 -0.003 0.000 1.232 343 L HN 0.653 nan 8.230 nan 0.000 0.413 344 H N 5.802 124.874 119.070 0.005 0.000 2.502 344 H HA 0.437 4.994 4.556 0.002 0.000 0.327 344 H C -0.749 174.577 175.328 -0.002 0.000 1.099 344 H CA -0.552 55.497 56.048 0.001 0.000 1.323 344 H CB 1.634 31.396 29.762 -0.001 0.000 1.450 344 H HN 0.492 nan 8.280 nan 0.000 0.502 345 L N 1.325 122.600 121.223 0.087 0.000 2.344 345 L HA 0.315 4.657 4.340 0.002 0.000 0.272 345 L C 0.496 177.391 176.870 0.041 0.000 1.035 345 L CA -0.593 54.281 54.840 0.056 0.000 0.807 345 L CB 1.809 43.889 42.059 0.035 0.000 1.237 345 L HN 0.420 nan 8.230 nan 0.000 0.442 346 S N 0.266 115.976 115.700 0.016 0.000 2.519 346 S HA 0.333 4.804 4.470 0.002 0.000 0.309 346 S C 0.558 175.141 174.600 -0.028 0.000 1.100 346 S CA -0.709 57.487 58.200 -0.006 0.000 1.059 346 S CB 1.597 64.791 63.200 -0.011 0.000 1.008 346 S HN 0.656 nan 8.310 nan 0.000 0.478 347 R N 4.220 124.703 120.500 -0.029 0.000 2.117 347 R HA -0.048 4.293 4.340 0.002 0.000 0.243 347 R C 1.817 178.087 176.300 -0.051 0.000 1.143 347 R CA 2.112 58.191 56.100 -0.035 0.000 0.968 347 R CB -0.308 29.973 30.300 -0.031 0.000 0.863 347 R HN 0.715 nan 8.270 nan 0.000 0.444 348 K N -0.397 119.974 120.400 -0.047 0.000 2.020 348 K HA -0.177 4.144 4.320 0.002 0.000 0.212 348 K C 2.010 178.564 176.600 -0.077 0.000 1.050 348 K CA 2.057 58.312 56.287 -0.052 0.000 0.929 348 K CB -0.342 32.133 32.500 -0.041 0.000 0.714 348 K HN 0.131 nan 8.250 nan 0.000 0.443 349 I N 0.976 121.492 120.570 -0.089 0.000 2.361 349 I HA -0.240 3.932 4.170 0.002 0.000 0.251 349 I C 2.251 178.227 176.117 -0.236 0.000 1.133 349 I CA 1.193 62.413 61.300 -0.133 0.000 1.413 349 I CB -0.321 37.612 38.000 -0.112 0.000 1.073 349 I HN 0.146 nan 8.210 nan 0.000 0.424 350 A N -0.236 122.442 122.820 -0.237 0.000 2.119 350 A HA -0.102 4.219 4.320 0.002 0.000 0.217 350 A C 2.161 179.632 177.584 -0.190 0.000 1.153 350 A CA 0.938 52.782 52.037 -0.322 0.000 0.692 350 A CB -0.372 18.532 19.000 -0.160 0.000 0.799 350 A HN 0.342 nan 8.150 nan 0.000 0.458 351 E N 0.210 120.338 120.200 -0.120 0.000 2.110 351 E HA -0.136 4.215 4.350 0.002 0.000 0.193 351 E C 1.158 177.714 176.600 -0.073 0.000 0.988 351 E CA 0.873 57.230 56.400 -0.072 0.000 0.804 351 E CB -0.113 29.555 29.700 -0.053 0.000 0.745 351 E HN 0.486 nan 8.360 nan 0.000 0.458 352 K N 0.817 121.157 120.400 -0.101 0.000 2.675 352 K HA 0.085 4.406 4.320 0.002 0.000 0.213 352 K C -0.527 176.007 176.600 -0.109 0.000 1.074 352 K CA -0.285 55.953 56.287 -0.082 0.000 1.172 352 K CB -0.023 32.437 32.500 -0.067 0.000 0.927 352 K HN -0.019 nan 8.250 nan 0.000 0.471 353 R N 0.187 120.599 120.500 -0.147 0.000 3.038 353 R HA -0.159 4.182 4.340 0.002 0.000 0.242 353 R C -1.101 175.062 176.300 -0.228 0.000 0.866 353 R CA 0.282 56.294 56.100 -0.148 0.000 0.601 353 R CB -1.350 28.980 30.300 0.049 0.000 1.107 353 R HN -0.013 nan 8.270 nan 0.000 0.492 354 V N 3.011 122.610 119.914 -0.524 0.000 2.588 354 V HA 0.618 4.739 4.120 0.002 0.000 0.304 354 V C -0.302 175.368 176.094 -0.708 0.000 1.042 354 V CA -0.530 61.542 62.300 -0.381 0.000 0.877 354 V CB 1.885 33.586 31.823 -0.204 0.000 0.996 354 V HN 0.197 nan 8.190 nan 0.000 0.425 355 F N 4.904 124.857 119.950 0.005 0.000 2.565 355 F HA 0.699 5.227 4.527 0.002 0.000 0.313 355 F C -1.976 173.828 175.800 0.007 0.000 1.091 355 F CA -2.019 55.984 58.000 0.005 0.000 0.915 355 F CB 2.103 41.103 39.000 0.001 0.000 1.208 355 F HN 0.333 nan 8.300 nan 0.000 0.453 356 P HA 0.274 nan 4.420 nan 0.000 0.277 356 P C -0.254 177.074 177.300 0.046 0.000 1.276 356 P CA -0.325 62.887 63.100 0.186 0.000 0.788 356 P CB 0.951 32.734 31.700 0.138 0.000 1.114 357 A N -0.222 122.618 122.820 0.035 0.000 2.308 357 A HA 0.187 4.508 4.320 0.002 0.000 0.217 357 A C 1.165 178.765 177.584 0.027 0.000 1.216 357 A CA -0.285 51.738 52.037 -0.023 0.000 0.864 357 A CB -1.034 17.942 19.000 -0.040 0.000 0.902 357 A HN 0.483 nan 8.150 nan 0.000 0.499 358 I N 1.947 122.553 120.570 0.059 0.000 3.298 358 I HA -0.171 4.001 4.170 0.002 0.000 0.327 358 I C 0.074 176.244 176.117 0.088 0.000 1.247 358 I CA 0.362 61.709 61.300 0.080 0.000 1.416 358 I CB 0.084 38.140 38.000 0.094 0.000 1.360 358 I HN 0.204 nan 8.210 nan 0.000 0.507 359 D N 6.883 127.332 120.400 0.083 0.000 2.367 359 D HA -0.089 4.552 4.640 0.002 0.000 0.255 359 D C 0.717 177.065 176.300 0.080 0.000 1.300 359 D CA 0.112 54.152 54.000 0.067 0.000 0.959 359 D CB 0.263 41.078 40.800 0.026 0.000 1.064 359 D HN 0.439 nan 8.370 nan 0.000 0.509 360 Y N 4.450 124.744 120.300 -0.010 0.000 2.207 360 Y HA -0.246 4.306 4.550 0.002 0.000 0.287 360 Y C 1.630 177.508 175.900 -0.037 0.000 1.156 360 Y CA 1.557 59.645 58.100 -0.020 0.000 1.182 360 Y CB 0.155 38.602 38.460 -0.021 0.000 0.979 360 Y HN 0.402 nan 8.280 nan 0.000 0.521 361 N N 0.015 118.768 118.700 0.087 0.000 2.270 361 N HA -0.132 4.610 4.740 0.002 0.000 0.181 361 N C 1.739 177.194 175.510 -0.093 0.000 1.016 361 N CA 1.230 54.276 53.050 -0.007 0.000 0.870 361 N CB -0.356 38.104 38.487 -0.045 0.000 0.979 361 N HN 0.377 nan 8.380 nan 0.000 0.431 362 R N 0.333 120.759 120.500 -0.122 0.000 2.280 362 R HA 0.212 4.553 4.340 0.002 0.000 0.195 362 R C 0.347 176.601 176.300 -0.076 0.000 0.935 362 R CA 0.004 55.976 56.100 -0.214 0.000 1.033 362 R CB 0.397 30.397 30.300 -0.501 0.000 0.964 362 R HN 0.023 nan 8.270 nan 0.000 0.489 363 S N -1.020 114.660 115.700 -0.032 0.000 2.671 363 S HA 0.714 5.185 4.470 0.002 0.000 0.272 363 S C 0.042 174.580 174.600 -0.104 0.000 1.174 363 S CA -0.026 58.180 58.200 0.010 0.000 1.004 363 S CB 1.596 64.758 63.200 -0.062 0.000 1.077 363 S HN 0.488 nan 8.310 nan 0.000 0.553 364 G N 0.066 108.807 108.800 -0.098 0.000 2.335 364 G HA2 0.347 4.309 3.960 0.002 0.000 0.592 364 G HA3 0.347 4.309 3.960 0.002 0.000 0.592 364 G C -0.759 174.124 174.900 -0.029 0.000 1.442 364 G CA -0.398 44.632 45.100 -0.117 0.000 0.976 364 G HN 0.996 nan 8.290 nan 0.000 0.652 365 T N -1.414 113.130 114.554 -0.017 0.000 2.907 365 T HA 0.792 5.143 4.350 0.002 0.000 0.292 365 T C 0.167 174.911 174.700 0.075 0.000 1.043 365 T CA -0.766 61.358 62.100 0.040 0.000 1.003 365 T CB 1.986 70.885 68.868 0.051 0.000 1.084 365 T HN 0.728 nan 8.240 nan 0.000 0.483 366 R N 1.793 122.360 120.500 0.111 0.000 2.490 366 R HA 0.316 4.658 4.340 0.002 0.000 0.280 366 R C 0.095 176.460 176.300 0.108 0.000 1.077 366 R CA -0.628 55.542 56.100 0.116 0.000 1.065 366 R CB 0.308 30.681 30.300 0.121 0.000 1.003 366 R HN 0.674 nan 8.270 nan 0.000 0.470 367 K N 1.424 121.866 120.400 0.070 0.000 3.096 367 K HA -0.241 4.080 4.320 0.002 0.000 0.266 367 K C 0.163 176.773 176.600 0.016 0.000 1.043 367 K CA 0.811 57.109 56.287 0.019 0.000 0.758 367 K CB -1.241 31.224 32.500 -0.059 0.000 1.260 367 K HN 0.785 nan 8.250 nan 0.000 0.481 368 E N 1.036 121.272 120.200 0.061 0.000 2.204 368 E HA -0.191 4.160 4.350 0.002 0.000 0.195 368 E C 1.831 178.461 176.600 0.050 0.000 0.990 368 E CA 1.311 57.743 56.400 0.053 0.000 0.821 368 E CB 0.134 29.870 29.700 0.061 0.000 0.750 368 E HN 0.495 nan 8.360 nan 0.000 0.477 369 E N 0.564 120.804 120.200 0.066 0.000 2.333 369 E HA -0.198 4.153 4.350 0.002 0.000 0.198 369 E C 1.442 178.054 176.600 0.020 0.000 1.007 369 E CA 0.888 57.321 56.400 0.055 0.000 0.845 369 E CB -0.042 29.692 29.700 0.057 0.000 0.766 369 E HN 0.273 nan 8.360 nan 0.000 0.507 370 L N 0.058 121.278 121.223 -0.006 0.000 2.607 370 L HA 0.212 4.553 4.340 0.002 0.000 0.228 370 L C 1.989 178.840 176.870 -0.031 0.000 1.123 370 L CA 0.358 55.180 54.840 -0.031 0.000 0.890 370 L CB 0.238 42.255 42.059 -0.070 0.000 1.103 370 L HN 0.058 nan 8.230 nan 0.000 0.468 371 L N -1.518 119.697 121.223 -0.013 0.000 2.731 371 L HA 0.231 4.573 4.340 0.002 0.000 0.240 371 L C 0.436 177.311 176.870 0.009 0.000 1.120 371 L CA 0.148 54.987 54.840 -0.002 0.000 0.913 371 L CB 0.245 42.310 42.059 0.011 0.000 1.213 371 L HN 0.290 nan 8.230 nan 0.000 0.515 372 T N -4.073 110.489 114.554 0.013 0.000 2.887 372 T HA 0.413 4.764 4.350 0.002 0.000 0.292 372 T C 0.015 174.729 174.700 0.025 0.000 1.087 372 T CA -0.568 61.542 62.100 0.017 0.000 1.009 372 T CB 1.826 70.702 68.868 0.013 0.000 1.203 372 T HN 0.013 nan 8.240 nan 0.000 0.518 373 T N -1.234 113.338 114.554 0.029 0.000 2.868 373 T HA 0.238 4.590 4.350 0.002 0.000 0.292 373 T C 1.239 175.970 174.700 0.051 0.000 1.028 373 T CA -0.412 61.713 62.100 0.042 0.000 1.059 373 T CB 1.128 70.027 68.868 0.052 0.000 0.991 373 T HN 0.809 nan 8.240 nan 0.000 0.531 374 Q N 0.229 120.064 119.800 0.058 0.000 2.135 374 Q HA -0.182 4.160 4.340 0.002 0.000 0.204 374 Q C 1.747 177.797 176.000 0.083 0.000 0.981 374 Q CA 1.978 57.821 55.803 0.066 0.000 0.856 374 Q CB -0.069 28.704 28.738 0.059 0.000 0.902 374 Q HN 0.874 nan 8.270 nan 0.000 0.425 375 E N 0.333 120.597 120.200 0.107 0.000 2.076 375 E HA -0.163 4.188 4.350 0.002 0.000 0.190 375 E C 1.634 178.268 176.600 0.057 0.000 0.979 375 E CA 1.197 57.693 56.400 0.160 0.000 0.807 375 E CB -0.170 29.694 29.700 0.273 0.000 0.761 375 E HN 0.444 nan 8.360 nan 0.000 0.454 376 E N 0.708 120.919 120.200 0.019 0.000 2.077 376 E HA -0.211 4.140 4.350 0.002 0.000 0.193 376 E C 2.008 178.540 176.600 -0.114 0.000 0.989 376 E CA 0.825 57.151 56.400 -0.123 0.000 0.800 376 E CB -0.077 29.603 29.700 -0.033 0.000 0.746 376 E HN 0.217 nan 8.360 nan 0.000 0.452 377 L N 1.351 122.572 121.223 -0.004 0.000 2.079 377 L HA -0.234 4.107 4.340 0.002 0.000 0.210 377 L C 2.493 179.447 176.870 0.140 0.000 1.081 377 L CA 1.901 56.783 54.840 0.071 0.000 0.752 377 L CB -0.427 41.707 42.059 0.125 0.000 0.896 377 L HN 0.226 nan 8.230 nan 0.000 0.433 378 Q N -0.594 119.263 119.800 0.095 0.000 2.016 378 Q HA -0.243 4.098 4.340 0.002 0.000 0.200 378 Q C 2.296 178.333 176.000 0.061 0.000 0.978 378 Q CA 1.590 57.471 55.803 0.130 0.000 0.833 378 Q CB -0.216 28.587 28.738 0.107 0.000 0.895 378 Q HN 0.405 nan 8.270 nan 0.000 0.427 379 K N 0.645 120.947 120.400 -0.162 0.000 2.059 379 K HA -0.216 4.105 4.320 0.002 0.000 0.212 379 K C 1.944 178.460 176.600 -0.141 0.000 1.050 379 K CA 1.889 57.986 56.287 -0.317 0.000 0.927 379 K CB -0.312 31.540 32.500 -1.081 0.000 0.714 379 K HN 0.278 nan 8.250 nan 0.000 0.447 380 M N -1.463 118.058 119.600 -0.133 0.000 2.108 380 M HA -0.193 4.289 4.480 0.002 0.000 0.261 380 M C 1.982 178.242 176.300 -0.067 0.000 1.066 380 M CA 1.893 57.131 55.300 -0.103 0.000 1.107 380 M CB -0.424 32.076 32.600 -0.166 0.000 1.356 380 M HN 0.219 nan 8.290 nan 0.000 0.406 381 W N -0.254 121.057 121.300 0.018 0.000 2.595 381 W HA -0.025 4.637 4.660 0.002 0.000 0.257 381 W C 1.800 178.352 176.519 0.055 0.000 1.267 381 W CA 0.113 57.485 57.345 0.045 0.000 1.300 381 W CB -0.009 29.467 29.460 0.027 0.000 1.120 381 W HN 0.138 nan 8.180 nan 0.000 0.618 382 I N -0.591 120.123 120.570 0.241 0.000 2.235 382 I HA -0.251 3.920 4.170 0.002 0.000 0.241 382 I C 2.387 178.590 176.117 0.144 0.000 1.085 382 I CA 1.095 62.501 61.300 0.177 0.000 1.378 382 I CB -0.934 37.147 38.000 0.135 0.000 1.076 382 I HN -0.119 nan 8.210 nan 0.000 0.415 383 L N 0.321 121.592 121.223 0.081 0.000 2.043 383 L HA -0.305 4.036 4.340 0.002 0.000 0.212 383 L C 2.775 179.678 176.870 0.056 0.000 1.075 383 L CA 1.641 56.492 54.840 0.020 0.000 0.752 383 L CB -0.297 41.730 42.059 -0.054 0.000 0.891 383 L HN 0.246 nan 8.230 nan 0.000 0.432 384 R N -0.038 120.554 120.500 0.154 0.000 2.066 384 R HA -0.188 4.154 4.340 0.002 0.000 0.232 384 R C 2.293 178.760 176.300 0.278 0.000 1.131 384 R CA 1.541 57.806 56.100 0.274 0.000 0.955 384 R CB 0.004 30.335 30.300 0.051 0.000 0.851 384 R HN 0.265 nan 8.270 nan 0.000 0.432 385 K N 0.000 120.563 120.400 0.271 0.000 2.211 385 K HA -0.034 4.288 4.320 0.002 0.000 0.203 385 K C 1.786 178.504 176.600 0.196 0.000 1.050 385 K CA 0.777 57.210 56.287 0.243 0.000 0.945 385 K CB 0.107 32.733 32.500 0.209 0.000 0.732 385 K HN 0.215 nan 8.250 nan 0.000 0.451 386 I N 0.680 121.364 120.570 0.190 0.000 2.676 386 I HA -0.158 4.013 4.170 0.002 0.000 0.259 386 I C 1.845 178.090 176.117 0.213 0.000 1.194 386 I CA 1.411 62.826 61.300 0.191 0.000 1.473 386 I CB -0.421 37.732 38.000 0.255 0.000 1.096 386 I HN 0.164 nan 8.210 nan 0.000 0.443 387 I N -0.678 120.026 120.570 0.224 0.000 3.708 387 I HA -0.116 4.055 4.170 0.002 0.000 0.302 387 I C 2.515 178.749 176.117 0.196 0.000 1.255 387 I CA 0.142 61.562 61.300 0.201 0.000 1.362 387 I CB -0.332 37.703 38.000 0.060 0.000 1.100 387 I HN 0.192 nan 8.210 nan 0.000 0.434 388 H N 3.436 122.588 119.070 0.138 0.000 2.289 388 H HA -0.162 4.395 4.556 0.002 0.000 0.294 388 H C -0.778 174.598 175.328 0.081 0.000 1.095 388 H CA 2.198 58.320 56.048 0.123 0.000 1.256 388 H CB -1.164 28.678 29.762 0.134 0.000 1.359 388 H HN 0.174 nan 8.280 nan 0.000 0.487 389 P HA 0.055 nan 4.420 nan 0.000 0.245 389 P C 0.331 177.666 177.300 0.059 0.000 1.212 389 P CA 0.476 63.688 63.100 0.186 0.000 0.774 389 P CB -0.090 31.704 31.700 0.156 0.000 0.999 390 M N -0.510 119.115 119.600 0.041 0.000 2.291 390 M HA 0.391 4.873 4.480 0.002 0.000 0.324 390 M C 1.088 177.389 176.300 0.002 0.000 1.148 390 M CA -0.564 54.742 55.300 0.010 0.000 1.104 390 M CB 0.841 33.449 32.600 0.013 0.000 1.483 390 M HN -0.121 nan 8.290 nan 0.000 0.467 391 G N 0.528 109.325 108.800 -0.005 0.000 2.606 391 G HA2 0.102 4.063 3.960 0.002 0.000 0.252 391 G HA3 0.102 4.063 3.960 0.002 0.000 0.252 391 G C 0.343 175.243 174.900 0.001 0.000 1.206 391 G CA -0.382 44.713 45.100 -0.008 0.000 0.861 391 G HN 0.922 nan 8.290 nan 0.000 0.561 392 E N 0.139 120.335 120.200 -0.007 0.000 2.070 392 E HA -0.188 4.163 4.350 0.002 0.000 0.197 392 E C 2.411 179.013 176.600 0.002 0.000 1.004 392 E CA 1.199 57.599 56.400 -0.000 0.000 0.805 392 E CB -0.110 29.582 29.700 -0.014 0.000 0.744 392 E HN 0.607 nan 8.360 nan 0.000 0.451 393 I N 1.271 121.835 120.570 -0.009 0.000 2.315 393 I HA -0.233 3.938 4.170 0.002 0.000 0.248 393 I C 1.924 178.043 176.117 0.003 0.000 1.117 393 I CA 0.788 62.079 61.300 -0.015 0.000 1.404 393 I CB -0.278 37.708 38.000 -0.024 0.000 1.071 393 I HN 0.020 nan 8.210 nan 0.000 0.419 394 D N 1.526 121.933 120.400 0.011 0.000 2.078 394 D HA -0.172 4.469 4.640 0.002 0.000 0.193 394 D C 2.350 178.698 176.300 0.082 0.000 0.990 394 D CA 1.777 55.795 54.000 0.030 0.000 0.827 394 D CB -0.327 40.477 40.800 0.006 0.000 0.975 394 D HN 0.316 nan 8.370 nan 0.000 0.451 395 A N 0.985 123.854 122.820 0.082 0.000 1.940 395 A HA -0.283 4.039 4.320 0.002 0.000 0.221 395 A C 2.182 179.803 177.584 0.061 0.000 1.190 395 A CA 2.478 54.582 52.037 0.111 0.000 0.647 395 A CB -0.638 18.410 19.000 0.080 0.000 0.821 395 A HN 0.167 nan 8.150 nan 0.000 0.457 396 M N -0.377 119.245 119.600 0.037 0.000 2.077 396 M HA -0.096 4.386 4.480 0.002 0.000 0.261 396 M C 1.895 178.199 176.300 0.007 0.000 1.070 396 M CA 2.060 57.365 55.300 0.008 0.000 1.125 396 M CB -0.634 31.966 32.600 0.000 0.000 1.339 396 M HN 0.560 nan 8.290 nan 0.000 0.409 397 E N -1.147 119.073 120.200 0.034 0.000 2.051 397 E HA -0.231 4.120 4.350 0.002 0.000 0.192 397 E C 1.883 178.538 176.600 0.093 0.000 0.991 397 E CA 1.473 57.901 56.400 0.046 0.000 0.799 397 E CB -0.512 29.215 29.700 0.046 0.000 0.748 397 E HN 0.488 nan 8.360 nan 0.000 0.449 398 F N 1.622 121.547 119.950 -0.043 0.000 2.095 398 F HA -0.204 4.325 4.527 0.002 0.000 0.298 398 F C 2.039 177.802 175.800 -0.061 0.000 1.104 398 F CA 1.150 59.121 58.000 -0.048 0.000 1.232 398 F CB -0.408 38.559 39.000 -0.056 0.000 0.987 398 F HN -0.008 nan 8.300 nan 0.000 0.475 399 L N -0.004 121.034 121.223 -0.310 0.000 2.095 399 L HA -0.068 4.273 4.340 0.002 0.000 0.204 399 L C 2.270 179.008 176.870 -0.220 0.000 1.080 399 L CA 1.286 55.870 54.840 -0.426 0.000 0.759 399 L CB -0.895 40.938 42.059 -0.377 0.000 0.914 399 L HN 0.091 nan 8.230 nan 0.000 0.439 400 I N 0.355 120.861 120.570 -0.107 0.000 2.151 400 I HA -0.314 3.857 4.170 0.002 0.000 0.243 400 I C 2.159 178.250 176.117 -0.043 0.000 1.080 400 I CA 1.335 62.605 61.300 -0.050 0.000 1.339 400 I CB -1.349 36.644 38.000 -0.011 0.000 1.039 400 I HN 0.424 nan 8.210 nan 0.000 0.409 401 N N 0.959 119.637 118.700 -0.037 0.000 2.171 401 N HA -0.127 4.614 4.740 0.002 0.000 0.184 401 N C 1.547 177.038 175.510 -0.032 0.000 1.021 401 N CA 0.877 53.919 53.050 -0.014 0.000 0.854 401 N CB -0.198 38.302 38.487 0.021 0.000 0.994 401 N HN 0.298 nan 8.380 nan 0.000 0.426 402 K N 0.921 121.269 120.400 -0.086 0.000 2.574 402 K HA 0.054 4.375 4.320 0.002 0.000 0.193 402 K C 1.363 177.919 176.600 -0.074 0.000 1.035 402 K CA 0.337 56.566 56.287 -0.096 0.000 0.982 402 K CB 0.080 32.449 32.500 -0.218 0.000 0.795 402 K HN 0.316 nan 8.250 nan 0.000 0.491 403 L N -0.926 120.258 121.223 -0.065 0.000 2.781 403 L HA 0.228 4.569 4.340 0.002 0.000 0.245 403 L C 1.364 178.226 176.870 -0.013 0.000 1.118 403 L CA -0.042 54.775 54.840 -0.038 0.000 0.918 403 L CB 0.220 42.250 42.059 -0.050 0.000 1.246 403 L HN -0.157 nan 8.230 nan 0.000 0.526 404 A N -0.107 122.707 122.820 -0.010 0.000 2.236 404 A HA 0.057 4.379 4.320 0.002 0.000 0.214 404 A C 1.559 179.148 177.584 0.008 0.000 1.287 404 A CA 0.633 52.672 52.037 0.002 0.000 0.909 404 A CB -0.331 18.672 19.000 0.005 0.000 0.839 404 A HN 0.228 nan 8.150 nan 0.000 0.486 405 M N -1.043 118.562 119.600 0.010 0.000 2.299 405 M HA 0.112 4.594 4.480 0.002 0.000 0.238 405 M C 1.850 178.160 176.300 0.017 0.000 1.174 405 M CA 2.365 57.675 55.300 0.015 0.000 1.191 405 M CB -0.464 32.149 32.600 0.021 0.000 1.207 405 M HN 0.508 nan 8.290 nan 0.000 0.462 406 T N -2.303 112.263 114.554 0.019 0.000 3.095 406 T HA 0.347 4.698 4.350 0.002 0.000 0.131 406 T C -0.135 174.577 174.700 0.020 0.000 0.848 406 T CA -0.688 61.424 62.100 0.020 0.000 0.773 406 T CB 0.137 69.019 68.868 0.022 0.000 1.791 406 T HN 0.212 nan 8.240 nan 0.000 0.311 407 K N 1.073 121.487 120.400 0.023 0.000 2.258 407 K HA 0.642 4.963 4.320 0.002 0.000 0.236 407 K C 0.944 177.561 176.600 0.029 0.000 1.008 407 K CA -0.225 56.076 56.287 0.023 0.000 0.869 407 K CB 1.237 33.748 32.500 0.018 0.000 1.171 407 K HN 0.307 nan 8.250 nan 0.000 0.447 408 T N -2.045 112.526 114.554 0.029 0.000 2.821 408 T HA -0.190 4.161 4.350 0.002 0.000 0.267 408 T C 1.592 176.337 174.700 0.075 0.000 1.046 408 T CA 1.591 63.713 62.100 0.037 0.000 1.139 408 T CB -0.549 68.334 68.868 0.024 0.000 0.871 408 T HN 0.766 nan 8.240 nan 0.000 0.454 409 N N 0.836 119.576 118.700 0.066 0.000 2.396 409 N HA -0.132 4.610 4.740 0.002 0.000 0.180 409 N C 0.916 176.480 175.510 0.089 0.000 1.028 409 N CA 0.784 53.893 53.050 0.099 0.000 0.893 409 N CB 0.004 38.487 38.487 -0.007 0.000 0.967 409 N HN 0.271 nan 8.380 nan 0.000 0.440 410 D N 0.651 121.092 120.400 0.068 0.000 2.149 410 D HA -0.141 4.500 4.640 0.002 0.000 0.201 410 D C 1.331 177.715 176.300 0.139 0.000 0.972 410 D CA 0.876 54.935 54.000 0.098 0.000 0.835 410 D CB -0.364 40.475 40.800 0.065 0.000 0.966 410 D HN 0.359 nan 8.370 nan 0.000 0.476 411 D N -0.425 120.051 120.400 0.126 0.000 2.144 411 D HA -0.182 4.459 4.640 0.002 0.000 0.199 411 D C 1.790 178.222 176.300 0.221 0.000 0.984 411 D CA 0.516 54.591 54.000 0.126 0.000 0.834 411 D CB -0.151 40.692 40.800 0.071 0.000 0.955 411 D HN 0.011 nan 8.370 nan 0.000 0.465 412 F N 0.171 120.168 119.950 0.078 0.000 2.102 412 F HA -0.096 4.433 4.527 0.002 0.000 0.298 412 F C 1.856 177.796 175.800 0.232 0.000 1.105 412 F CA 1.024 59.096 58.000 0.120 0.000 1.239 412 F CB -0.914 38.142 39.000 0.093 0.000 0.991 412 F HN -0.039 nan 8.300 nan 0.000 0.474 413 F N 1.503 121.384 119.950 -0.116 0.000 2.146 413 F HA -0.113 4.416 4.527 0.002 0.000 0.298 413 F C 2.639 178.367 175.800 -0.120 0.000 1.096 413 F CA 1.691 59.546 58.000 -0.241 0.000 1.275 413 F CB -1.079 37.826 39.000 -0.158 0.000 1.008 413 F HN 0.305 nan 8.300 nan 0.000 0.480 414 E N -0.791 119.477 120.200 0.112 0.000 2.072 414 E HA -0.234 4.117 4.350 0.002 0.000 0.190 414 E C 2.180 178.792 176.600 0.019 0.000 0.982 414 E CA 1.375 57.797 56.400 0.037 0.000 0.803 414 E CB -0.604 29.131 29.700 0.058 0.000 0.755 414 E HN 0.336 nan 8.360 nan 0.000 0.453 415 M N 0.194 119.832 119.600 0.064 0.000 2.062 415 M HA -0.013 4.468 4.480 0.002 0.000 0.259 415 M C 1.157 177.487 176.300 0.050 0.000 1.076 415 M CA 1.207 56.549 55.300 0.070 0.000 1.122 415 M CB 0.027 32.696 32.600 0.114 0.000 1.312 415 M HN 0.141 nan 8.290 nan 0.000 0.412 416 M N 0.070 119.710 119.600 0.066 0.000 1.774 416 M HA 0.197 4.678 4.480 0.002 0.000 0.176 416 M C 0.130 176.375 176.300 -0.092 0.000 1.202 416 M CA 0.617 55.934 55.300 0.029 0.000 0.883 416 M CB -0.018 32.644 32.600 0.103 0.000 1.104 416 M HN 0.035 nan 8.290 nan 0.000 0.482 417 K N 0.000 120.325 120.400 -0.125 0.000 2.780 417 K HA 0.000 4.321 4.320 0.002 0.000 0.191 417 K CA 0.000 56.158 56.287 -0.215 0.000 0.838 417 K CB 0.000 32.420 32.500 -0.133 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543