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 1j33_1_A DATA FIRST_RESID 3 DATA SEQUENCE PEVFAQARLR MDQLTKPPRA LGYLEEVALR LAALQGRVKP ELGRGAVVVA DATA SEQUENCE AADHGVVAEG VSAYPQEVTR QMVLNFLRGG AAINQFALAA DCAVYVLDVG DATA SEQUENCE VVGELPDHPG LLKRKVRPGT ANLAQGPAMT PEEAERALLA GREAARRAIA DATA SEQUENCE EGATLLAAGD MGIGNTTAAA ALTAALLGLP PEAVVGRGTG VGEEGLRRKR DATA SEQUENCE QAVARALARL HPGMGPLEVA AEVGGIELVA IAGIYLEGYE AGLPLVLDGF DATA SEQUENCE PVTAGALLAW KMAPGLRDHL FAGHLSREPG HRHQLEALGL RPLLDLDLAL DATA SEQUENCE GEGTGAVLAM PLLRAAARIL HMATFQEAGV SRG 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.131 177.300 -0.282 0.000 1.155 3 P CA 0.000 62.787 63.100 -0.521 0.000 0.800 3 P CB 0.000 31.033 31.700 -1.112 0.000 0.726 4 E N 0.596 120.739 120.200 -0.095 0.000 2.267 4 E HA -0.127 4.218 4.350 -0.009 0.000 0.197 4 E C 1.269 177.913 176.600 0.074 0.000 0.998 4 E CA 1.278 57.671 56.400 -0.012 0.000 0.830 4 E CB 0.251 29.949 29.700 -0.004 0.000 0.751 4 E HN 0.143 nan 8.360 nan 0.000 0.491 5 V N 0.508 120.512 119.914 0.150 0.000 2.407 5 V HA -0.240 3.875 4.120 -0.009 0.000 0.248 5 V C 1.925 178.213 176.094 0.323 0.000 1.055 5 V CA 1.740 64.176 62.300 0.226 0.000 1.049 5 V CB -0.657 31.321 31.823 0.258 0.000 0.662 5 V HN 0.358 nan 8.190 nan 0.000 0.455 6 F N 0.591 120.543 119.950 0.004 0.000 2.102 6 F HA -0.189 4.334 4.527 -0.008 0.000 0.298 6 F C 2.567 178.369 175.800 0.004 0.000 1.105 6 F CA 0.932 58.935 58.000 0.005 0.000 1.239 6 F CB -0.560 38.444 39.000 0.008 0.000 0.991 6 F HN 0.165 nan 8.300 nan 0.000 0.474 7 A N -0.095 122.854 122.820 0.214 0.000 1.873 7 A HA -0.179 4.135 4.320 -0.009 0.000 0.215 7 A C 2.166 179.796 177.584 0.077 0.000 1.186 7 A CA 1.212 53.313 52.037 0.107 0.000 0.616 7 A CB -0.646 18.389 19.000 0.058 0.000 0.823 7 A HN 0.266 nan 8.150 nan 0.000 0.442 8 Q N -0.268 119.577 119.800 0.074 0.000 2.084 8 Q HA -0.132 4.202 4.340 -0.009 0.000 0.202 8 Q C 2.412 178.434 176.000 0.037 0.000 0.978 8 Q CA 1.753 57.584 55.803 0.047 0.000 0.844 8 Q CB -0.941 27.822 28.738 0.041 0.000 0.898 8 Q HN 0.647 nan 8.270 nan 0.000 0.426 9 A N 0.961 123.807 122.820 0.044 0.000 1.902 9 A HA -0.197 4.118 4.320 -0.009 0.000 0.217 9 A C 2.214 179.808 177.584 0.016 0.000 1.181 9 A CA 1.588 53.634 52.037 0.014 0.000 0.623 9 A CB -0.483 18.517 19.000 0.001 0.000 0.818 9 A HN 0.248 nan 8.150 nan 0.000 0.443 10 R N -0.610 119.911 120.500 0.035 0.000 2.092 10 R HA 0.004 4.339 4.340 -0.009 0.000 0.231 10 R C 1.966 178.284 176.300 0.029 0.000 1.119 10 R CA 1.201 57.320 56.100 0.032 0.000 0.970 10 R CB -0.320 30.009 30.300 0.048 0.000 0.864 10 R HN 0.565 nan 8.270 nan 0.000 0.440 11 L N -0.380 120.862 121.223 0.032 0.000 2.056 11 L HA -0.120 4.215 4.340 -0.009 0.000 0.207 11 L C 2.734 179.622 176.870 0.029 0.000 1.078 11 L CA 1.191 56.049 54.840 0.029 0.000 0.749 11 L CB -0.435 41.641 42.059 0.028 0.000 0.901 11 L HN 0.197 nan 8.230 nan 0.000 0.433 12 R N 0.193 120.705 120.500 0.020 0.000 2.075 12 R HA -0.214 4.120 4.340 -0.009 0.000 0.232 12 R C 2.363 178.672 176.300 0.016 0.000 1.126 12 R CA 1.605 57.713 56.100 0.013 0.000 0.963 12 R CB -0.209 30.085 30.300 -0.009 0.000 0.858 12 R HN 0.131 nan 8.270 nan 0.000 0.435 13 M N 1.575 121.181 119.600 0.010 0.000 2.089 13 M HA -0.204 4.271 4.480 -0.009 0.000 0.257 13 M C 0.923 177.243 176.300 0.032 0.000 1.071 13 M CA 1.920 57.226 55.300 0.011 0.000 1.096 13 M CB -0.319 32.285 32.600 0.008 0.000 1.330 13 M HN 0.095 nan 8.290 nan 0.000 0.403 14 D N -0.577 119.849 120.400 0.043 0.000 2.310 14 D HA -0.110 4.525 4.640 -0.009 0.000 0.212 14 D C 1.595 177.968 176.300 0.121 0.000 0.965 14 D CA 0.814 54.853 54.000 0.065 0.000 0.879 14 D CB -0.144 40.684 40.800 0.046 0.000 0.921 14 D HN 0.508 nan 8.370 nan 0.000 0.510 15 Q N -0.233 119.640 119.800 0.123 0.000 2.247 15 Q HA 0.193 4.528 4.340 -0.009 0.000 0.211 15 Q C 0.767 176.865 176.000 0.164 0.000 0.861 15 Q CA -0.174 55.760 55.803 0.218 0.000 0.949 15 Q CB 0.938 29.766 28.738 0.150 0.000 1.115 15 Q HN 0.332 nan 8.270 nan 0.000 0.507 16 L N 1.984 123.224 121.223 0.028 0.000 2.483 16 L HA 0.029 4.364 4.340 -0.009 0.000 0.275 16 L C 0.797 177.423 176.870 -0.407 0.000 1.220 16 L CA 0.225 54.987 54.840 -0.131 0.000 0.833 16 L CB 0.114 42.126 42.059 -0.078 0.000 1.102 16 L HN 0.081 nan 8.230 nan 0.000 0.490 17 T N 0.225 114.426 114.554 -0.588 0.000 3.859 17 T HA 0.366 4.711 4.350 -0.009 0.000 0.251 17 T C -0.379 174.068 174.700 -0.421 0.000 1.079 17 T CA -0.698 60.861 62.100 -0.903 0.000 1.151 17 T CB -0.673 67.838 68.868 -0.595 0.000 1.173 17 T HN 0.625 nan 8.240 nan 0.000 0.885 18 K N 0.120 120.374 120.400 -0.242 0.000 2.703 18 K HA 0.591 4.906 4.320 -0.009 0.000 0.285 18 K C -3.650 173.028 176.600 0.131 0.000 1.014 18 K CA -1.771 54.508 56.287 -0.014 0.000 0.858 18 K CB -0.690 31.788 32.500 -0.037 0.000 1.467 18 K HN 0.029 nan 8.250 nan 0.000 0.383 19 P HA 0.227 nan 4.420 nan 0.000 0.269 19 P C -2.463 174.882 177.300 0.075 0.000 1.217 19 P CA -0.882 62.281 63.100 0.105 0.000 0.783 19 P CB -0.195 31.540 31.700 0.057 0.000 0.898 20 P HA 0.070 nan 4.420 nan 0.000 0.267 20 P C 0.161 177.465 177.300 0.007 0.000 1.205 20 P CA 0.337 63.458 63.100 0.036 0.000 0.765 20 P CB 0.263 31.976 31.700 0.022 0.000 0.828 21 R N 1.572 122.068 120.500 -0.007 0.000 3.922 21 R HA -0.245 4.090 4.340 -0.009 0.000 0.447 21 R C 1.308 177.584 176.300 -0.040 0.000 1.035 21 R CA 1.213 57.291 56.100 -0.037 0.000 1.289 21 R CB -2.813 27.456 30.300 -0.051 0.000 1.906 21 R HN 0.597 nan 8.270 nan 0.000 0.540 22 A N 0.807 123.617 122.820 -0.016 0.000 2.024 22 A HA -0.038 4.277 4.320 -0.009 0.000 0.220 22 A C 1.970 179.541 177.584 -0.022 0.000 1.164 22 A CA 1.425 53.453 52.037 -0.015 0.000 0.643 22 A CB -0.185 18.816 19.000 0.001 0.000 0.806 22 A HN 0.279 nan 8.150 nan 0.000 0.451 23 L N -0.786 120.423 121.223 -0.024 0.000 2.791 23 L HA 0.262 4.597 4.340 -0.009 0.000 0.239 23 L C 1.662 178.516 176.870 -0.028 0.000 1.203 23 L CA -0.082 54.747 54.840 -0.018 0.000 1.002 23 L CB -0.791 41.263 42.059 -0.010 0.000 1.295 23 L HN 0.570 nan 8.230 nan 0.000 0.504 24 G N 0.615 109.371 108.800 -0.073 0.000 2.660 24 G HA2 -0.424 3.530 3.960 -0.009 0.000 0.338 24 G HA3 -0.424 3.530 3.960 -0.009 0.000 0.338 24 G C 0.544 175.352 174.900 -0.153 0.000 1.336 24 G CA 1.024 46.024 45.100 -0.166 0.000 0.990 24 G HN 0.341 nan 8.290 nan 0.000 0.537 25 Y N 0.386 120.687 120.300 0.002 0.000 2.384 25 Y HA 0.033 4.575 4.550 -0.013 0.000 0.289 25 Y C 2.909 178.816 175.900 0.012 0.000 1.152 25 Y CA 1.128 59.231 58.100 0.006 0.000 1.258 25 Y CB -0.209 38.254 38.460 0.005 0.000 0.979 25 Y HN 0.252 nan 8.280 nan 0.000 0.549 26 L N -0.247 121.054 121.223 0.129 0.000 2.275 26 L HA -0.163 4.172 4.340 -0.009 0.000 0.215 26 L C 1.940 178.841 176.870 0.050 0.000 1.119 26 L CA 1.065 55.952 54.840 0.078 0.000 0.790 26 L CB -0.370 41.715 42.059 0.044 0.000 0.919 26 L HN 0.363 nan 8.230 nan 0.000 0.443 27 E N 0.076 120.296 120.200 0.033 0.000 2.072 27 E HA -0.247 4.098 4.350 -0.009 0.000 0.190 27 E C 1.934 178.553 176.600 0.031 0.000 0.982 27 E CA 0.917 57.327 56.400 0.017 0.000 0.803 27 E CB 0.052 29.749 29.700 -0.005 0.000 0.755 27 E HN 0.468 nan 8.360 nan 0.000 0.453 28 E N 0.862 121.095 120.200 0.055 0.000 2.077 28 E HA -0.163 4.181 4.350 -0.009 0.000 0.193 28 E C 2.182 178.835 176.600 0.089 0.000 0.989 28 E CA 0.941 57.380 56.400 0.066 0.000 0.800 28 E CB 0.203 29.961 29.700 0.097 0.000 0.746 28 E HN 0.018 nan 8.360 nan 0.000 0.452 29 V N 1.428 121.417 119.914 0.126 0.000 2.287 29 V HA -0.311 3.803 4.120 -0.009 0.000 0.248 29 V C 2.506 178.658 176.094 0.096 0.000 1.053 29 V CA 1.921 64.330 62.300 0.181 0.000 1.027 29 V CB -0.909 30.987 31.823 0.122 0.000 0.646 29 V HN 0.447 nan 8.190 nan 0.000 0.447 30 A N -0.315 122.527 122.820 0.037 0.000 1.892 30 A HA -0.214 4.100 4.320 -0.009 0.000 0.218 30 A C 2.230 179.812 177.584 -0.004 0.000 1.188 30 A CA 2.104 54.143 52.037 0.004 0.000 0.631 30 A CB -0.605 18.396 19.000 0.002 0.000 0.822 30 A HN 0.514 nan 8.150 nan 0.000 0.447 31 L N -1.309 119.914 121.223 -0.000 0.000 2.046 31 L HA -0.190 4.144 4.340 -0.009 0.000 0.208 31 L C 2.918 179.745 176.870 -0.072 0.000 1.077 31 L CA 1.464 56.283 54.840 -0.036 0.000 0.747 31 L CB -0.476 41.567 42.059 -0.026 0.000 0.896 31 L HN 0.379 nan 8.230 nan 0.000 0.432 32 R N -0.022 120.474 120.500 -0.007 0.000 2.073 32 R HA -0.132 4.203 4.340 -0.009 0.000 0.234 32 R C 2.300 178.615 176.300 0.025 0.000 1.134 32 R CA 1.158 57.254 56.100 -0.008 0.000 0.952 32 R CB -0.451 29.909 30.300 0.101 0.000 0.850 32 R HN 0.310 nan 8.270 nan 0.000 0.433 33 L N 0.309 121.586 121.223 0.089 0.000 2.079 33 L HA -0.189 4.146 4.340 -0.009 0.000 0.210 33 L C 2.690 179.531 176.870 -0.048 0.000 1.081 33 L CA 1.217 56.066 54.840 0.015 0.000 0.752 33 L CB -0.596 41.423 42.059 -0.067 0.000 0.896 33 L HN 0.276 nan 8.230 nan 0.000 0.433 34 A N 0.039 122.816 122.820 -0.071 0.000 1.855 34 A HA -0.155 4.160 4.320 -0.009 0.000 0.215 34 A C 2.533 180.024 177.584 -0.154 0.000 1.191 34 A CA 1.686 53.669 52.037 -0.090 0.000 0.613 34 A CB -0.746 18.204 19.000 -0.083 0.000 0.829 34 A HN 0.386 nan 8.150 nan 0.000 0.442 35 A N -0.455 122.178 122.820 -0.311 0.000 1.972 35 A HA -0.019 4.296 4.320 -0.009 0.000 0.219 35 A C 2.179 179.565 177.584 -0.330 0.000 1.169 35 A CA 1.421 53.085 52.037 -0.622 0.000 0.635 35 A CB -0.558 17.759 19.000 -1.138 0.000 0.810 35 A HN 0.476 nan 8.150 nan 0.000 0.446 36 L N -0.900 120.188 121.223 -0.224 0.000 2.017 36 L HA -0.231 4.104 4.340 -0.009 0.000 0.208 36 L C 2.673 179.501 176.870 -0.069 0.000 1.073 36 L CA 1.641 56.370 54.840 -0.185 0.000 0.745 36 L CB -0.478 41.460 42.059 -0.202 0.000 0.894 36 L HN 0.521 nan 8.230 nan 0.000 0.432 37 Q N -0.510 119.265 119.800 -0.042 0.000 2.425 37 Q HA 0.080 4.414 4.340 -0.009 0.000 0.204 37 Q C 1.177 177.191 176.000 0.024 0.000 0.933 37 Q CA 0.549 56.354 55.803 0.004 0.000 0.939 37 Q CB 0.372 29.113 28.738 0.005 0.000 1.044 37 Q HN 0.610 nan 8.270 nan 0.000 0.513 38 G N 1.935 110.751 108.800 0.027 0.000 2.221 38 G HA2 -0.307 3.648 3.960 -0.009 0.000 0.265 38 G HA3 -0.307 3.648 3.960 -0.009 0.000 0.265 38 G C -0.204 174.729 174.900 0.055 0.000 1.041 38 G CA 0.283 45.431 45.100 0.079 0.000 0.807 38 G HN 0.210 nan 8.290 nan 0.000 0.502 39 R N -1.497 119.016 120.500 0.022 0.000 2.750 39 R HA 0.583 4.917 4.340 -0.009 0.000 0.281 39 R C 1.216 177.508 176.300 -0.014 0.000 0.972 39 R CA -0.703 55.402 56.100 0.007 0.000 0.912 39 R CB 1.848 32.150 30.300 0.002 0.000 1.187 39 R HN 0.028 nan 8.270 nan 0.000 0.464 40 V N 1.395 121.293 119.914 -0.027 0.000 2.535 40 V HA -0.051 4.064 4.120 -0.009 0.000 0.246 40 V C 0.373 176.398 176.094 -0.114 0.000 1.045 40 V CA 1.380 63.651 62.300 -0.049 0.000 1.058 40 V CB -0.165 31.633 31.823 -0.041 0.000 0.689 40 V HN 0.575 nan 8.190 nan 0.000 0.461 41 K N 1.085 121.388 120.400 -0.162 0.000 2.423 41 K HA 0.344 4.658 4.320 -0.009 0.000 0.234 41 K C -2.699 173.823 176.600 -0.129 0.000 1.051 41 K CA -1.795 54.276 56.287 -0.360 0.000 1.021 41 K CB 1.284 33.410 32.500 -0.623 0.000 1.474 41 K HN 0.211 nan 8.250 nan 0.000 0.474 42 P HA -0.077 nan 4.420 nan 0.000 0.266 42 P C -0.647 176.760 177.300 0.178 0.000 1.193 42 P CA 0.327 63.463 63.100 0.060 0.000 0.770 42 P CB 0.631 32.342 31.700 0.018 0.000 0.836 43 E N 2.586 122.842 120.200 0.094 0.000 2.210 43 E HA 0.521 4.866 4.350 -0.009 0.000 0.266 43 E C -0.577 176.032 176.600 0.014 0.000 0.883 43 E CA -0.483 55.956 56.400 0.066 0.000 0.761 43 E CB 1.705 31.438 29.700 0.056 0.000 1.156 43 E HN 0.361 nan 8.360 nan 0.000 0.412 44 L N 0.818 122.033 121.223 -0.014 0.000 2.434 44 L HA 0.742 5.077 4.340 -0.009 0.000 0.260 44 L C 0.391 177.243 176.870 -0.029 0.000 0.983 44 L CA -0.695 54.130 54.840 -0.025 0.000 0.820 44 L CB 2.404 44.434 42.059 -0.047 0.000 1.361 44 L HN 0.711 nan 8.230 nan 0.000 0.410 45 G N 0.597 109.386 108.800 -0.018 0.000 3.321 45 G HA2 0.289 4.243 3.960 -0.009 0.000 0.169 45 G HA3 0.289 4.243 3.960 -0.009 0.000 0.169 45 G C -0.997 173.900 174.900 -0.005 0.000 1.153 45 G CA -0.617 44.474 45.100 -0.015 0.000 1.007 45 G HN 0.435 nan 8.290 nan 0.000 0.668 46 R N 0.770 121.273 120.500 0.006 0.000 2.566 46 R HA 0.416 4.750 4.340 -0.009 0.000 0.273 46 R C 0.464 176.781 176.300 0.028 0.000 0.981 46 R CA 1.076 57.186 56.100 0.018 0.000 1.091 46 R CB -0.123 30.193 30.300 0.027 0.000 0.924 46 R HN 0.709 nan 8.270 nan 0.000 0.411 47 G N 1.056 109.876 108.800 0.033 0.000 2.597 47 G HA2 0.783 4.738 3.960 -0.009 0.000 0.317 47 G HA3 0.783 4.738 3.960 -0.009 0.000 0.317 47 G C -1.507 173.440 174.900 0.077 0.000 1.230 47 G CA -0.220 44.908 45.100 0.045 0.000 0.996 47 G HN 0.812 nan 8.290 nan 0.000 0.490 48 A N -1.172 121.704 122.820 0.093 0.000 2.574 48 A HA 0.721 5.036 4.320 -0.009 0.000 0.297 48 A C -1.563 176.089 177.584 0.113 0.000 1.062 48 A CA -0.564 51.563 52.037 0.150 0.000 0.686 48 A CB 2.002 21.126 19.000 0.205 0.000 1.285 48 A HN 1.817 nan 8.150 nan 0.000 0.403 49 V N 2.337 122.328 119.914 0.128 0.000 2.638 49 V HA 0.681 4.796 4.120 -0.009 0.000 0.306 49 V C -1.313 174.827 176.094 0.077 0.000 1.052 49 V CA -0.438 61.898 62.300 0.060 0.000 0.885 49 V CB 1.868 33.699 31.823 0.013 0.000 0.999 49 V HN 0.897 nan 8.190 nan 0.000 0.424 50 V N 7.370 127.284 119.914 -0.000 0.000 2.334 50 V HA 0.401 4.515 4.120 -0.009 0.000 0.281 50 V C -0.081 175.968 176.094 -0.075 0.000 1.016 50 V CA -0.545 61.749 62.300 -0.011 0.000 0.832 50 V CB 1.647 33.425 31.823 -0.076 0.000 0.999 50 V HN 0.671 nan 8.190 nan 0.000 0.439 51 V N 5.055 124.909 119.914 -0.099 0.000 2.368 51 V HA 0.554 4.668 4.120 -0.009 0.000 0.266 51 V C 0.741 176.792 176.094 -0.072 0.000 1.045 51 V CA -0.315 61.891 62.300 -0.157 0.000 0.899 51 V CB 1.179 32.767 31.823 -0.393 0.000 1.006 51 V HN 0.924 nan 8.190 nan 0.000 0.470 52 A N 4.835 127.629 122.820 -0.044 0.000 2.289 52 A HA 0.846 5.161 4.320 -0.009 0.000 0.298 52 A C 0.271 177.877 177.584 0.036 0.000 1.208 52 A CA -0.131 51.902 52.037 -0.008 0.000 0.845 52 A CB 0.754 19.739 19.000 -0.024 0.000 1.125 52 A HN 1.194 nan 8.150 nan 0.000 0.517 53 A N 1.609 124.462 122.820 0.055 0.000 2.365 53 A HA 0.937 5.251 4.320 -0.009 0.000 0.318 53 A C -0.145 177.462 177.584 0.038 0.000 1.091 53 A CA 0.063 52.148 52.037 0.081 0.000 0.763 53 A CB 1.316 20.390 19.000 0.124 0.000 1.248 53 A HN 2.548 nan 8.150 nan 0.000 0.442 54 A N 1.773 124.612 122.820 0.032 0.000 2.599 54 A HA 0.638 4.953 4.320 -0.009 0.000 0.294 54 A C -1.585 175.966 177.584 -0.054 0.000 1.055 54 A CA -0.680 51.333 52.037 -0.040 0.000 0.683 54 A CB 0.935 19.873 19.000 -0.102 0.000 1.278 54 A HN 0.692 nan 8.150 nan 0.000 0.412 55 D N 0.783 121.130 120.400 -0.089 0.000 2.332 55 D HA 0.477 5.111 4.640 -0.009 0.000 0.252 55 D C -0.747 175.428 176.300 -0.208 0.000 1.050 55 D CA 0.149 54.134 54.000 -0.026 0.000 0.970 55 D CB 0.753 41.559 40.800 0.010 0.000 1.141 55 D HN 0.550 nan 8.370 nan 0.000 0.485 56 H N -0.437 118.647 119.070 0.022 0.000 2.529 56 H HA 0.249 4.800 4.556 -0.008 0.000 0.348 56 H C 0.895 176.236 175.328 0.021 0.000 1.079 56 H CA -0.594 55.467 56.048 0.022 0.000 1.198 56 H CB 2.065 31.843 29.762 0.027 0.000 1.521 56 H HN 0.567 nan 8.280 nan 0.000 0.514 57 G N 1.825 110.681 108.800 0.092 0.000 2.509 57 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.218 57 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.218 57 G C 1.387 176.332 174.900 0.075 0.000 1.124 57 G CA 0.401 45.540 45.100 0.064 0.000 0.776 57 G HN 0.466 nan 8.290 nan 0.000 0.547 58 V N 1.763 121.739 119.914 0.104 0.000 3.305 58 V HA -0.095 4.019 4.120 -0.009 0.000 0.269 58 V C 2.799 178.930 176.094 0.062 0.000 1.157 58 V CA 1.487 63.834 62.300 0.077 0.000 1.157 58 V CB -0.174 31.696 31.823 0.078 0.000 0.772 58 V HN 0.335 nan 8.190 nan 0.000 0.498 59 V N -1.041 118.918 119.914 0.075 0.000 2.867 59 V HA -0.049 4.065 4.120 -0.009 0.000 0.260 59 V C 2.474 178.593 176.094 0.041 0.000 1.099 59 V CA 1.733 64.068 62.300 0.058 0.000 1.122 59 V CB -1.493 30.372 31.823 0.069 0.000 0.708 59 V HN 0.473 nan 8.190 nan 0.000 0.490 60 A N 0.259 123.103 122.820 0.039 0.000 2.067 60 A HA -0.077 4.238 4.320 -0.009 0.000 0.219 60 A C 2.026 179.624 177.584 0.023 0.000 1.158 60 A CA 1.402 53.457 52.037 0.029 0.000 0.661 60 A CB -0.405 18.612 19.000 0.027 0.000 0.801 60 A HN 0.569 nan 8.150 nan 0.000 0.452 61 E N -0.580 119.635 120.200 0.025 0.000 2.502 61 E HA 0.153 4.498 4.350 -0.009 0.000 0.194 61 E C 0.938 177.547 176.600 0.015 0.000 1.062 61 E CA 0.555 56.967 56.400 0.020 0.000 0.867 61 E CB -0.540 29.173 29.700 0.022 0.000 0.888 61 E HN 0.731 nan 8.360 nan 0.000 0.510 62 G N 1.732 110.542 108.800 0.016 0.000 2.385 62 G HA2 -0.251 3.703 3.960 -0.009 0.000 0.294 62 G HA3 -0.251 3.703 3.960 -0.009 0.000 0.294 62 G C 0.755 175.660 174.900 0.009 0.000 1.070 62 G CA 0.440 45.546 45.100 0.010 0.000 1.172 62 G HN 0.306 nan 8.290 nan 0.000 0.516 63 V N -2.547 117.375 119.914 0.014 0.000 3.643 63 V HA 0.667 4.782 4.120 -0.009 0.000 0.280 63 V C 1.029 177.131 176.094 0.014 0.000 1.351 63 V CA 1.142 63.449 62.300 0.012 0.000 1.073 63 V CB 0.798 32.629 31.823 0.013 0.000 0.863 63 V HN 1.126 nan 8.190 nan 0.000 0.436 64 S N -0.140 115.572 115.700 0.020 0.000 2.600 64 S HA 0.812 5.276 4.470 -0.009 0.000 0.300 64 S C 0.687 175.284 174.600 -0.006 0.000 1.087 64 S CA 0.103 58.324 58.200 0.034 0.000 0.965 64 S CB 2.016 65.262 63.200 0.078 0.000 1.089 64 S HN 0.686 nan 8.310 nan 0.000 0.496 65 A N 2.106 124.894 122.820 -0.054 0.000 2.345 65 A HA 0.429 4.743 4.320 -0.009 0.000 0.225 65 A C -0.637 176.703 177.584 -0.407 0.000 1.243 65 A CA 0.155 52.055 52.037 -0.229 0.000 0.875 65 A CB -0.206 18.604 19.000 -0.318 0.000 0.929 65 A HN 0.694 nan 8.150 nan 0.000 0.502 66 Y N -0.595 119.706 120.300 0.002 0.000 2.485 66 Y HA 0.507 5.051 4.550 -0.010 0.000 0.345 66 Y C -2.447 173.455 175.900 0.002 0.000 0.998 66 Y CA -2.803 55.298 58.100 0.000 0.000 1.059 66 Y CB 1.153 39.612 38.460 -0.001 0.000 1.234 66 Y HN 0.007 nan 8.280 nan 0.000 0.461 67 P HA 0.040 nan 4.420 nan 0.000 0.270 67 P C 0.418 177.773 177.300 0.091 0.000 1.223 67 P CA -0.205 62.953 63.100 0.095 0.000 0.785 67 P CB 0.773 32.516 31.700 0.072 0.000 0.923 68 Q N 1.742 121.581 119.800 0.064 0.000 2.181 68 Q HA -0.242 4.092 4.340 -0.009 0.000 0.205 68 Q C 1.618 177.641 176.000 0.038 0.000 0.980 68 Q CA 1.755 57.593 55.803 0.058 0.000 0.862 68 Q CB -0.132 28.636 28.738 0.050 0.000 0.905 68 Q HN 0.576 nan 8.270 nan 0.000 0.429 69 E N -0.684 119.532 120.200 0.027 0.000 2.331 69 E HA -0.160 4.184 4.350 -0.009 0.000 0.199 69 E C 1.649 178.239 176.600 -0.018 0.000 1.008 69 E CA 1.236 57.639 56.400 0.005 0.000 0.843 69 E CB -0.213 29.489 29.700 0.004 0.000 0.761 69 E HN 0.228 nan 8.360 nan 0.000 0.507 70 V N 1.717 121.623 119.914 -0.012 0.000 2.490 70 V HA -0.253 3.861 4.120 -0.009 0.000 0.250 70 V C 2.252 178.284 176.094 -0.104 0.000 1.061 70 V CA 2.158 64.417 62.300 -0.069 0.000 1.064 70 V CB -0.802 30.967 31.823 -0.090 0.000 0.670 70 V HN 0.425 nan 8.190 nan 0.000 0.461 71 T N -0.187 114.335 114.554 -0.054 0.000 2.643 71 T HA -0.256 4.089 4.350 -0.009 0.000 0.264 71 T C 2.046 176.695 174.700 -0.085 0.000 1.045 71 T CA 1.940 64.011 62.100 -0.048 0.000 1.155 71 T CB -0.272 68.606 68.868 0.017 0.000 0.863 71 T HN 0.418 nan 8.240 nan 0.000 0.420 72 R N 0.864 121.327 120.500 -0.060 0.000 2.083 72 R HA -0.135 4.199 4.340 -0.009 0.000 0.237 72 R C 2.535 178.765 176.300 -0.118 0.000 1.137 72 R CA 1.615 57.674 56.100 -0.068 0.000 0.951 72 R CB -0.195 30.081 30.300 -0.040 0.000 0.851 72 R HN 0.502 nan 8.270 nan 0.000 0.434 73 Q N -0.562 119.164 119.800 -0.123 0.000 2.096 73 Q HA -0.171 4.164 4.340 -0.009 0.000 0.204 73 Q C 2.159 178.006 176.000 -0.255 0.000 0.982 73 Q CA 1.563 57.276 55.803 -0.150 0.000 0.850 73 Q CB -0.059 28.608 28.738 -0.119 0.000 0.901 73 Q HN 0.326 nan 8.270 nan 0.000 0.422 74 M N -0.092 119.301 119.600 -0.344 0.000 2.229 74 M HA -0.115 4.359 4.480 -0.009 0.000 0.264 74 M C 2.222 177.906 176.300 -1.026 0.000 1.063 74 M CA 1.000 55.918 55.300 -0.637 0.000 1.114 74 M CB -0.596 31.642 32.600 -0.603 0.000 1.387 74 M HN 0.101 nan 8.290 nan 0.000 0.420 75 V N 0.628 120.181 119.914 -0.601 0.000 2.343 75 V HA -0.264 3.851 4.120 -0.009 0.000 0.247 75 V C 2.474 178.415 176.094 -0.255 0.000 1.051 75 V CA 1.428 63.521 62.300 -0.345 0.000 1.036 75 V CB -0.629 31.154 31.823 -0.067 0.000 0.654 75 V HN 0.407 nan 8.190 nan 0.000 0.451 76 L N -0.048 121.039 121.223 -0.226 0.000 2.131 76 L HA -0.196 4.139 4.340 -0.009 0.000 0.210 76 L C 2.370 179.138 176.870 -0.170 0.000 1.092 76 L CA 1.917 56.665 54.840 -0.153 0.000 0.759 76 L CB -0.802 41.192 42.059 -0.109 0.000 0.903 76 L HN 0.484 nan 8.230 nan 0.000 0.435 77 N N 0.283 118.822 118.700 -0.268 0.000 2.120 77 N HA -0.195 4.540 4.740 -0.009 0.000 0.188 77 N C 2.056 177.497 175.510 -0.115 0.000 1.024 77 N CA 1.110 54.024 53.050 -0.227 0.000 0.852 77 N CB -0.039 38.251 38.487 -0.329 0.000 1.003 77 N HN 0.214 nan 8.380 nan 0.000 0.424 78 F N 1.122 121.008 119.950 -0.106 0.000 2.102 78 F HA -0.151 4.370 4.527 -0.009 0.000 0.298 78 F C 2.186 177.896 175.800 -0.149 0.000 1.105 78 F CA 0.478 58.408 58.000 -0.117 0.000 1.239 78 F CB -0.169 38.765 39.000 -0.110 0.000 0.991 78 F HN 0.042 nan 8.300 nan 0.000 0.474 79 L N -0.278 120.929 121.223 -0.026 0.000 2.275 79 L HA -0.133 4.202 4.340 -0.009 0.000 0.215 79 L C 1.880 178.687 176.870 -0.105 0.000 1.119 79 L CA 1.172 55.846 54.840 -0.275 0.000 0.790 79 L CB -0.488 41.197 42.059 -0.623 0.000 0.919 79 L HN 0.095 nan 8.230 nan 0.000 0.443 80 R N -0.345 120.135 120.500 -0.033 0.000 2.334 80 R HA 0.181 4.515 4.340 -0.009 0.000 0.216 80 R C 1.229 177.536 176.300 0.011 0.000 0.905 80 R CA 0.530 56.638 56.100 0.013 0.000 1.064 80 R CB 0.490 30.789 30.300 -0.002 0.000 1.046 80 R HN 0.337 nan 8.270 nan 0.000 0.508 81 G N 0.329 109.137 108.800 0.013 0.000 2.143 81 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.248 81 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.248 81 G C 0.619 175.520 174.900 0.000 0.000 0.991 81 G CA 0.152 45.259 45.100 0.011 0.000 0.689 81 G HN 0.501 nan 8.290 nan 0.000 0.522 82 G N -0.632 108.164 108.800 -0.007 0.000 3.189 82 G HA2 0.644 4.599 3.960 -0.009 0.000 0.225 82 G HA3 0.644 4.599 3.960 -0.009 0.000 0.225 82 G C 0.707 175.586 174.900 -0.034 0.000 1.159 82 G CA 1.177 46.261 45.100 -0.026 0.000 0.763 82 G HN 1.499 nan 8.290 nan 0.000 0.549 83 A N -0.478 122.346 122.820 0.007 0.000 2.256 83 A HA 0.789 5.104 4.320 -0.009 0.000 0.318 83 A C 1.687 179.217 177.584 -0.090 0.000 1.103 83 A CA 0.288 52.337 52.037 0.019 0.000 0.860 83 A CB 0.905 20.066 19.000 0.268 0.000 1.182 83 A HN 0.580 nan 8.150 nan 0.000 0.501 84 A N 0.166 122.879 122.820 -0.178 0.000 1.908 84 A HA -0.111 4.204 4.320 -0.009 0.000 0.218 84 A C 1.898 179.132 177.584 -0.583 0.000 1.181 84 A CA 2.011 53.752 52.037 -0.493 0.000 0.627 84 A CB -0.739 17.944 19.000 -0.529 0.000 0.818 84 A HN 1.143 nan 8.150 nan 0.000 0.445 85 I N 0.884 121.277 120.570 -0.294 0.000 2.335 85 I HA -0.260 3.905 4.170 -0.009 0.000 0.251 85 I C 1.685 177.717 176.117 -0.142 0.000 1.129 85 I CA 1.955 63.129 61.300 -0.211 0.000 1.402 85 I CB -0.609 37.247 38.000 -0.239 0.000 1.069 85 I HN 0.411 nan 8.210 nan 0.000 0.424 86 N N -0.165 118.470 118.700 -0.109 0.000 2.142 86 N HA -0.184 4.550 4.740 -0.009 0.000 0.186 86 N C 1.763 177.246 175.510 -0.045 0.000 1.023 86 N CA 1.187 54.202 53.050 -0.058 0.000 0.852 86 N CB -0.197 38.277 38.487 -0.021 0.000 0.998 86 N HN 0.330 nan 8.380 nan 0.000 0.424 87 Q N -0.020 119.722 119.800 -0.095 0.000 2.084 87 Q HA -0.041 4.293 4.340 -0.009 0.000 0.202 87 Q C 1.670 177.764 176.000 0.157 0.000 0.978 87 Q CA 1.137 56.929 55.803 -0.020 0.000 0.844 87 Q CB -0.394 28.294 28.738 -0.083 0.000 0.898 87 Q HN 0.403 nan 8.270 nan 0.000 0.426 88 F N 0.487 120.425 119.950 -0.020 0.000 2.259 88 F HA 0.040 4.563 4.527 -0.008 0.000 0.298 88 F C 2.323 178.106 175.800 -0.029 0.000 1.088 88 F CA 0.408 58.392 58.000 -0.027 0.000 1.358 88 F CB -1.303 37.675 39.000 -0.036 0.000 1.040 88 F HN 0.033 nan 8.300 nan 0.000 0.505 89 A N -0.049 122.859 122.820 0.147 0.000 1.969 89 A HA -0.117 4.198 4.320 -0.009 0.000 0.218 89 A C 2.169 179.780 177.584 0.045 0.000 1.169 89 A CA 1.173 53.249 52.037 0.065 0.000 0.635 89 A CB -0.951 18.055 19.000 0.011 0.000 0.810 89 A HN 0.318 nan 8.150 nan 0.000 0.445 90 L N -0.483 120.770 121.223 0.049 0.000 2.093 90 L HA 0.059 4.393 4.340 -0.009 0.000 0.208 90 L C 2.423 179.315 176.870 0.037 0.000 1.085 90 L CA 2.118 56.977 54.840 0.032 0.000 0.755 90 L CB -0.589 41.488 42.059 0.031 0.000 0.904 90 L HN 0.279 nan 8.230 nan 0.000 0.435 91 A N -1.078 121.779 122.820 0.061 0.000 2.123 91 A HA 0.382 4.696 4.320 -0.009 0.000 0.214 91 A C 2.000 179.592 177.584 0.013 0.000 1.152 91 A CA 0.835 52.894 52.037 0.037 0.000 0.728 91 A CB -0.609 18.420 19.000 0.048 0.000 0.814 91 A HN 0.486 nan 8.150 nan 0.000 0.464 92 A N -0.906 121.927 122.820 0.021 0.000 2.503 92 A HA 0.430 4.744 4.320 -0.009 0.000 0.263 92 A C 0.438 178.024 177.584 0.003 0.000 1.258 92 A CA 0.633 52.672 52.037 0.003 0.000 0.936 92 A CB -0.223 18.779 19.000 0.005 0.000 1.070 92 A HN 0.423 nan 8.150 nan 0.000 0.522 93 D N -1.134 119.270 120.400 0.006 0.000 2.737 93 D HA -0.194 4.441 4.640 -0.009 0.000 0.238 93 D C -0.518 175.788 176.300 0.009 0.000 1.157 93 D CA 0.956 54.958 54.000 0.003 0.000 0.694 93 D CB -1.794 39.004 40.800 -0.003 0.000 1.021 93 D HN 0.426 nan 8.370 nan 0.000 0.420 94 C N 1.697 121.005 119.300 0.013 0.000 2.396 94 C HA 0.875 5.330 4.460 -0.009 0.000 0.321 94 C C 0.610 175.602 174.990 0.004 0.000 1.233 94 C CA 0.074 59.105 59.018 0.021 0.000 1.440 94 C CB 0.222 27.980 27.740 0.029 0.000 2.110 94 C HN 0.688 nan 8.230 nan 0.000 0.473 95 A N 4.583 127.412 122.820 0.017 0.000 2.386 95 A HA 0.631 4.946 4.320 -0.009 0.000 0.248 95 A C -0.487 177.042 177.584 -0.093 0.000 1.082 95 A CA -0.154 51.846 52.037 -0.062 0.000 0.789 95 A CB 0.414 19.403 19.000 -0.018 0.000 1.025 95 A HN 1.042 nan 8.150 nan 0.000 0.490 96 V N 2.358 122.116 119.914 -0.260 0.000 2.444 96 V HA 0.419 4.533 4.120 -0.009 0.000 0.294 96 V C -1.280 174.595 176.094 -0.365 0.000 1.022 96 V CA -0.259 61.917 62.300 -0.207 0.000 0.850 96 V CB 0.627 32.354 31.823 -0.161 0.000 0.992 96 V HN 0.750 nan 8.190 nan 0.000 0.426 97 Y N 2.876 123.136 120.300 -0.067 0.000 2.468 97 Y HA 0.742 5.286 4.550 -0.010 0.000 0.342 97 Y C -0.031 175.820 175.900 -0.081 0.000 1.021 97 Y CA -1.075 56.994 58.100 -0.051 0.000 1.079 97 Y CB 2.223 40.661 38.460 -0.037 0.000 1.226 97 Y HN 0.345 nan 8.280 nan 0.000 0.460 98 V N 4.215 124.181 119.914 0.088 0.000 2.487 98 V HA 0.417 4.532 4.120 -0.009 0.000 0.298 98 V C -1.151 174.980 176.094 0.062 0.000 1.028 98 V CA -0.746 61.578 62.300 0.040 0.000 0.860 98 V CB 1.838 33.694 31.823 0.055 0.000 0.991 98 V HN 0.550 nan 8.190 nan 0.000 0.427 99 L N 4.270 125.517 121.223 0.041 0.000 2.319 99 L HA 0.662 4.997 4.340 -0.009 0.000 0.281 99 L C -0.612 176.276 176.870 0.031 0.000 1.005 99 L CA -0.073 54.786 54.840 0.031 0.000 0.828 99 L CB 1.516 43.578 42.059 0.005 0.000 1.227 99 L HN 0.697 nan 8.230 nan 0.000 0.415 100 D N 3.758 124.176 120.400 0.031 0.000 2.347 100 D HA 0.286 4.920 4.640 -0.009 0.000 0.235 100 D C 0.584 176.890 176.300 0.010 0.000 1.149 100 D CA -0.132 53.883 54.000 0.025 0.000 0.850 100 D CB 1.331 42.146 40.800 0.025 0.000 1.061 100 D HN 0.392 nan 8.370 nan 0.000 0.487 101 V N 1.403 121.317 119.914 0.000 0.000 3.556 101 V HA 0.556 4.670 4.120 -0.009 0.000 0.287 101 V C 1.053 177.133 176.094 -0.023 0.000 1.422 101 V CA 0.356 62.649 62.300 -0.011 0.000 1.038 101 V CB 0.582 32.395 31.823 -0.016 0.000 0.850 101 V HN 0.580 nan 8.190 nan 0.000 0.437 102 G N -0.011 108.773 108.800 -0.026 0.000 4.983 102 G HA2 0.304 4.258 3.960 -0.009 0.000 0.209 102 G HA3 0.304 4.258 3.960 -0.009 0.000 0.209 102 G C -0.265 174.612 174.900 -0.039 0.000 0.863 102 G CA 0.095 45.169 45.100 -0.043 0.000 0.793 102 G HN 0.177 nan 8.290 nan 0.000 0.341 103 V N 1.361 121.265 119.914 -0.016 0.000 2.715 103 V HA 0.207 4.321 4.120 -0.009 0.000 0.299 103 V C 0.824 176.912 176.094 -0.010 0.000 1.054 103 V CA -0.231 62.064 62.300 -0.008 0.000 1.077 103 V CB 1.813 33.637 31.823 0.001 0.000 0.972 103 V HN 0.067 nan 8.190 nan 0.000 0.484 104 V N 5.074 124.985 119.914 -0.006 0.000 2.405 104 V HA 0.674 4.788 4.120 -0.009 0.000 0.264 104 V C 0.702 176.794 176.094 -0.004 0.000 1.048 104 V CA 1.045 63.342 62.300 -0.004 0.000 0.966 104 V CB -0.018 31.806 31.823 0.001 0.000 1.015 104 V HN 1.331 nan 8.190 nan 0.000 0.477 105 G N 4.481 113.278 108.800 -0.003 0.000 2.525 105 G HA2 0.039 3.993 3.960 -0.009 0.000 0.685 105 G HA3 0.039 3.993 3.960 -0.009 0.000 0.685 105 G C -0.752 174.146 174.900 -0.002 0.000 1.285 105 G CA -0.662 44.436 45.100 -0.003 0.000 0.849 105 G HN 0.795 nan 8.290 nan 0.000 0.653 106 E N 0.708 120.908 120.200 -0.001 0.000 2.373 106 E HA 0.617 4.961 4.350 -0.009 0.000 0.263 106 E C -0.267 176.335 176.600 0.003 0.000 1.073 106 E CA -0.366 56.035 56.400 0.002 0.000 0.894 106 E CB 1.521 31.223 29.700 0.004 0.000 1.008 106 E HN 0.674 nan 8.360 nan 0.000 0.420 107 L N 2.085 123.313 121.223 0.009 0.000 2.436 107 L HA 0.382 4.716 4.340 -0.009 0.000 0.268 107 L C -2.215 174.670 176.870 0.026 0.000 0.974 107 L CA -2.252 52.597 54.840 0.014 0.000 0.826 107 L CB 2.424 44.491 42.059 0.014 0.000 1.291 107 L HN 0.470 nan 8.230 nan 0.000 0.406 108 P HA 0.086 nan 4.420 nan 0.000 0.272 108 P C -1.110 176.231 177.300 0.068 0.000 1.230 108 P CA -0.448 62.679 63.100 0.044 0.000 0.788 108 P CB 0.733 32.460 31.700 0.045 0.000 0.949 109 D N 1.027 121.461 120.400 0.056 0.000 2.443 109 D HA 0.111 4.746 4.640 -0.009 0.000 0.239 109 D C 0.257 176.622 176.300 0.108 0.000 1.136 109 D CA 1.223 55.262 54.000 0.065 0.000 0.879 109 D CB -0.042 40.777 40.800 0.032 0.000 1.195 109 D HN 0.392 nan 8.370 nan 0.000 0.443 110 H N 1.332 120.411 119.070 0.014 0.000 3.086 110 H HA 0.170 4.721 4.556 -0.009 0.000 0.353 110 H C -2.171 173.167 175.328 0.016 0.000 1.134 110 H CA -1.373 54.683 56.048 0.013 0.000 1.248 110 H CB 2.050 31.820 29.762 0.014 0.000 1.878 110 H HN 0.034 nan 8.280 nan 0.000 0.527 111 P HA -0.099 nan 4.420 nan 0.000 0.217 111 P C 1.087 178.506 177.300 0.199 0.000 1.151 111 P CA 2.028 65.184 63.100 0.093 0.000 0.849 111 P CB 0.077 31.760 31.700 -0.029 0.000 0.787 112 G N -1.904 107.122 108.800 0.377 0.000 3.371 112 G HA2 0.280 4.234 3.960 -0.009 0.000 0.248 112 G HA3 0.280 4.234 3.960 -0.009 0.000 0.248 112 G C -0.235 174.719 174.900 0.090 0.000 1.161 112 G CA 0.013 45.192 45.100 0.132 0.000 0.796 112 G HN 0.180 nan 8.290 nan 0.000 0.539 113 L N 0.243 121.547 121.223 0.136 0.000 2.385 113 L HA 0.712 5.047 4.340 -0.009 0.000 0.273 113 L C -1.346 175.582 176.870 0.097 0.000 0.990 113 L CA -0.991 53.903 54.840 0.090 0.000 0.821 113 L CB 2.038 44.134 42.059 0.062 0.000 1.279 113 L HN -0.140 nan 8.230 nan 0.000 0.412 114 L N 5.460 126.731 121.223 0.080 0.000 2.277 114 L HA 0.445 4.780 4.340 -0.009 0.000 0.284 114 L C -0.118 176.777 176.870 0.042 0.000 1.028 114 L CA -0.090 54.786 54.840 0.060 0.000 0.835 114 L CB 0.999 43.087 42.059 0.049 0.000 1.215 114 L HN 0.471 nan 8.230 nan 0.000 0.425 115 K N 5.051 125.473 120.400 0.038 0.000 2.292 115 K HA 0.364 4.679 4.320 -0.009 0.000 0.290 115 K C -0.047 176.564 176.600 0.018 0.000 1.083 115 K CA -0.345 55.958 56.287 0.028 0.000 0.918 115 K CB 0.766 33.283 32.500 0.028 0.000 1.089 115 K HN 0.342 nan 8.250 nan 0.000 0.473 116 R N 2.745 123.252 120.500 0.012 0.000 2.648 116 R HA 0.069 4.404 4.340 -0.009 0.000 0.341 116 R C -0.502 175.798 176.300 -0.000 0.000 1.154 116 R CA -0.434 55.669 56.100 0.004 0.000 1.228 116 R CB 0.261 30.561 30.300 0.001 0.000 1.311 116 R HN 0.461 nan 8.270 nan 0.000 0.659 117 K N 1.471 121.871 120.400 0.000 0.000 2.402 117 K HA 0.031 4.345 4.320 -0.009 0.000 0.279 117 K C 1.050 177.645 176.600 -0.009 0.000 1.082 117 K CA 0.040 56.324 56.287 -0.005 0.000 1.080 117 K CB 0.703 33.201 32.500 -0.003 0.000 0.899 117 K HN -0.094 nan 8.250 nan 0.000 0.469 118 V N 5.167 125.073 119.914 -0.015 0.000 2.453 118 V HA -0.141 3.974 4.120 -0.009 0.000 0.247 118 V C 0.683 176.767 176.094 -0.017 0.000 1.048 118 V CA 1.436 63.727 62.300 -0.016 0.000 1.049 118 V CB -0.817 30.994 31.823 -0.021 0.000 0.672 118 V HN 0.940 nan 8.190 nan 0.000 0.457 119 R N -0.571 119.916 120.500 -0.021 0.000 2.825 119 R HA 0.249 4.583 4.340 -0.009 0.000 0.274 119 R C -3.259 173.026 176.300 -0.024 0.000 1.026 119 R CA -1.309 54.779 56.100 -0.020 0.000 0.867 119 R CB 0.724 31.011 30.300 -0.021 0.000 1.268 119 R HN -0.117 nan 8.270 nan 0.000 0.491 120 P HA 0.101 nan 4.420 nan 0.000 0.259 120 P C 0.228 177.513 177.300 -0.025 0.000 1.635 120 P CA 1.302 64.391 63.100 -0.018 0.000 1.199 120 P CB 0.149 31.843 31.700 -0.010 0.000 1.850 121 G N 2.896 111.670 108.800 -0.044 0.000 2.785 121 G HA2 -0.145 3.809 3.960 -0.009 0.000 0.685 121 G HA3 -0.145 3.809 3.960 -0.009 0.000 0.685 121 G C -0.038 174.820 174.900 -0.071 0.000 1.480 121 G CA -0.353 44.705 45.100 -0.069 0.000 0.915 121 G HN 0.669 nan 8.290 nan 0.000 0.576 122 T N -0.607 113.883 114.554 -0.107 0.000 2.788 122 T HA 0.812 5.157 4.350 -0.009 0.000 0.280 122 T C 1.085 175.771 174.700 -0.022 0.000 0.984 122 T CA 0.643 62.702 62.100 -0.069 0.000 0.972 122 T CB 1.434 70.250 68.868 -0.086 0.000 1.039 122 T HN 2.301 nan 8.240 nan 0.000 0.530 123 A N 1.049 123.866 122.820 -0.006 0.000 2.272 123 A HA 0.421 4.736 4.320 -0.009 0.000 0.275 123 A C 0.720 178.319 177.584 0.024 0.000 1.096 123 A CA -0.747 51.295 52.037 0.008 0.000 0.822 123 A CB -0.177 18.828 19.000 0.007 0.000 1.088 123 A HN 0.879 nan 8.150 nan 0.000 0.495 124 N N 0.351 119.067 118.700 0.028 0.000 2.429 124 N HA 0.040 4.775 4.740 -0.009 0.000 0.271 124 N C 0.919 176.452 175.510 0.037 0.000 1.272 124 N CA -0.138 52.935 53.050 0.038 0.000 0.921 124 N CB 0.285 38.791 38.487 0.031 0.000 1.128 124 N HN 0.596 nan 8.380 nan 0.000 0.481 125 L N 3.266 124.519 121.223 0.050 0.000 2.275 125 L HA 0.136 4.471 4.340 -0.009 0.000 0.215 125 L C 1.817 178.708 176.870 0.035 0.000 1.119 125 L CA 1.564 56.431 54.840 0.044 0.000 0.790 125 L CB -0.919 41.176 42.059 0.061 0.000 0.919 125 L HN 0.448 nan 8.230 nan 0.000 0.443 126 A N -0.719 122.121 122.820 0.035 0.000 2.167 126 A HA 0.012 4.326 4.320 -0.009 0.000 0.214 126 A C 1.959 179.557 177.584 0.023 0.000 1.151 126 A CA 1.027 53.081 52.037 0.028 0.000 0.735 126 A CB -0.344 18.672 19.000 0.027 0.000 0.802 126 A HN 0.699 nan 8.150 nan 0.000 0.467 127 Q N -1.406 118.407 119.800 0.022 0.000 2.127 127 Q HA 0.416 4.751 4.340 -0.009 0.000 0.222 127 Q C 0.352 176.363 176.000 0.017 0.000 0.794 127 Q CA 0.249 56.063 55.803 0.019 0.000 1.010 127 Q CB 1.294 30.043 28.738 0.017 0.000 1.170 127 Q HN 0.569 nan 8.270 nan 0.000 0.479 128 G N 1.562 110.373 108.800 0.019 0.000 2.320 128 G HA2 0.096 4.051 3.960 -0.009 0.000 0.297 128 G HA3 0.096 4.051 3.960 -0.009 0.000 0.297 128 G C -3.205 171.705 174.900 0.017 0.000 1.344 128 G CA -1.074 44.036 45.100 0.017 0.000 0.851 128 G HN -0.235 nan 8.290 nan 0.000 0.567 129 P HA 0.264 nan 4.420 nan 0.000 0.262 129 P C 1.032 178.338 177.300 0.010 0.000 1.182 129 P CA 0.879 63.985 63.100 0.011 0.000 0.761 129 P CB 1.215 32.920 31.700 0.008 0.000 0.795 130 A N 5.091 127.919 122.820 0.012 0.000 1.940 130 A HA -0.070 4.245 4.320 -0.009 0.000 0.219 130 A C 1.351 178.932 177.584 -0.004 0.000 1.176 130 A CA 1.725 53.769 52.037 0.011 0.000 0.631 130 A CB -0.658 18.354 19.000 0.021 0.000 0.814 130 A HN 0.769 nan 8.150 nan 0.000 0.446 131 M N -3.317 116.280 119.600 -0.005 0.000 2.813 131 M HA 0.514 4.989 4.480 -0.009 0.000 0.270 131 M C -0.473 175.823 176.300 -0.007 0.000 1.267 131 M CA -0.332 54.962 55.300 -0.011 0.000 0.822 131 M CB 1.397 33.986 32.600 -0.019 0.000 1.671 131 M HN 0.116 nan 8.290 nan 0.000 0.468 132 T N -2.554 111.996 114.554 -0.007 0.000 2.902 132 T HA 0.544 4.888 4.350 -0.009 0.000 0.280 132 T C -2.382 172.314 174.700 -0.006 0.000 0.992 132 T CA -1.460 60.638 62.100 -0.004 0.000 1.015 132 T CB 1.065 69.931 68.868 -0.003 0.000 1.044 132 T HN 0.519 nan 8.240 nan 0.000 0.520 133 P HA -0.051 nan 4.420 nan 0.000 0.216 133 P C 1.212 178.509 177.300 -0.006 0.000 1.150 133 P CA 0.983 64.079 63.100 -0.006 0.000 0.837 133 P CB 0.051 31.749 31.700 -0.003 0.000 0.786 134 E N -0.223 119.974 120.200 -0.004 0.000 2.110 134 E HA -0.180 4.165 4.350 -0.009 0.000 0.193 134 E C 1.893 178.489 176.600 -0.007 0.000 0.988 134 E CA 1.202 57.599 56.400 -0.005 0.000 0.804 134 E CB -0.717 28.981 29.700 -0.003 0.000 0.745 134 E HN 0.437 nan 8.360 nan 0.000 0.458 135 E N 0.244 120.439 120.200 -0.008 0.000 2.107 135 E HA -0.093 4.252 4.350 -0.009 0.000 0.191 135 E C 2.067 178.660 176.600 -0.012 0.000 0.982 135 E CA 0.826 57.220 56.400 -0.011 0.000 0.809 135 E CB -0.150 29.542 29.700 -0.014 0.000 0.756 135 E HN 0.267 nan 8.360 nan 0.000 0.459 136 A N 1.679 124.492 122.820 -0.011 0.000 1.908 136 A HA -0.256 4.058 4.320 -0.009 0.000 0.218 136 A C 1.923 179.501 177.584 -0.009 0.000 1.181 136 A CA 1.567 53.598 52.037 -0.011 0.000 0.627 136 A CB -0.427 18.566 19.000 -0.011 0.000 0.818 136 A HN 0.170 nan 8.150 nan 0.000 0.445 137 E N -0.607 119.588 120.200 -0.007 0.000 2.150 137 E HA -0.154 4.191 4.350 -0.009 0.000 0.193 137 E C 2.295 178.891 176.600 -0.006 0.000 0.985 137 E CA 0.918 57.315 56.400 -0.005 0.000 0.814 137 E CB -0.143 29.555 29.700 -0.005 0.000 0.752 137 E HN 0.520 nan 8.360 nan 0.000 0.466 138 R N 0.346 120.842 120.500 -0.008 0.000 2.090 138 R HA 0.016 4.350 4.340 -0.009 0.000 0.228 138 R C 2.338 178.632 176.300 -0.010 0.000 1.110 138 R CA 0.911 57.006 56.100 -0.008 0.000 0.973 138 R CB -0.189 30.106 30.300 -0.008 0.000 0.869 138 R HN 0.090 nan 8.270 nan 0.000 0.440 139 A N 1.401 124.214 122.820 -0.012 0.000 1.898 139 A HA -0.147 4.168 4.320 -0.009 0.000 0.216 139 A C 2.097 179.674 177.584 -0.013 0.000 1.181 139 A CA 0.956 52.984 52.037 -0.015 0.000 0.620 139 A CB -0.405 18.584 19.000 -0.017 0.000 0.819 139 A HN 0.182 nan 8.150 nan 0.000 0.442 140 L N -0.938 120.280 121.223 -0.008 0.000 2.046 140 L HA -0.099 4.235 4.340 -0.009 0.000 0.208 140 L C 2.266 179.132 176.870 -0.007 0.000 1.077 140 L CA 1.713 56.551 54.840 -0.004 0.000 0.747 140 L CB -0.514 41.546 42.059 0.002 0.000 0.896 140 L HN 0.366 nan 8.230 nan 0.000 0.432 141 L N -0.479 120.740 121.223 -0.007 0.000 2.046 141 L HA -0.094 4.241 4.340 -0.009 0.000 0.208 141 L C 2.514 179.375 176.870 -0.015 0.000 1.077 141 L CA 2.016 56.850 54.840 -0.009 0.000 0.747 141 L CB -1.006 41.048 42.059 -0.007 0.000 0.896 141 L HN 0.273 nan 8.230 nan 0.000 0.432 142 A N -0.712 122.098 122.820 -0.015 0.000 1.933 142 A HA -0.095 4.220 4.320 -0.009 0.000 0.218 142 A C 2.336 179.903 177.584 -0.029 0.000 1.175 142 A CA 1.588 53.614 52.037 -0.019 0.000 0.628 142 A CB -1.533 17.458 19.000 -0.015 0.000 0.814 142 A HN 0.520 nan 8.150 nan 0.000 0.444 143 G N -0.481 108.300 108.800 -0.031 0.000 2.421 143 G HA2 -0.224 3.730 3.960 -0.009 0.000 0.216 143 G HA3 -0.224 3.730 3.960 -0.009 0.000 0.216 143 G C 1.750 176.618 174.900 -0.053 0.000 1.171 143 G CA 0.835 45.906 45.100 -0.048 0.000 0.775 143 G HN 0.574 nan 8.290 nan 0.000 0.543 144 R N 0.188 120.668 120.500 -0.034 0.000 2.120 144 R HA -0.010 4.325 4.340 -0.009 0.000 0.234 144 R C 2.394 178.668 176.300 -0.043 0.000 1.123 144 R CA 1.135 57.218 56.100 -0.029 0.000 0.975 144 R CB -0.312 29.981 30.300 -0.011 0.000 0.866 144 R HN 0.504 nan 8.270 nan 0.000 0.446 145 E N 0.939 121.115 120.200 -0.041 0.000 2.051 145 E HA -0.187 4.158 4.350 -0.009 0.000 0.192 145 E C 1.997 178.554 176.600 -0.073 0.000 0.991 145 E CA 1.194 57.567 56.400 -0.045 0.000 0.799 145 E CB -0.022 29.660 29.700 -0.030 0.000 0.748 145 E HN 0.336 nan 8.360 nan 0.000 0.449 146 A N 1.210 123.980 122.820 -0.083 0.000 1.902 146 A HA -0.135 4.179 4.320 -0.009 0.000 0.217 146 A C 2.373 179.827 177.584 -0.216 0.000 1.181 146 A CA 1.968 53.925 52.037 -0.132 0.000 0.623 146 A CB -0.750 18.191 19.000 -0.098 0.000 0.818 146 A HN 0.413 nan 8.150 nan 0.000 0.443 147 A N -0.479 122.244 122.820 -0.161 0.000 1.898 147 A HA -0.140 4.174 4.320 -0.009 0.000 0.216 147 A C 2.228 179.722 177.584 -0.149 0.000 1.181 147 A CA 1.680 53.621 52.037 -0.161 0.000 0.620 147 A CB -0.501 18.442 19.000 -0.096 0.000 0.819 147 A HN 0.556 nan 8.150 nan 0.000 0.442 148 R N -0.388 120.048 120.500 -0.108 0.000 2.083 148 R HA -0.192 4.142 4.340 -0.009 0.000 0.237 148 R C 2.456 178.692 176.300 -0.107 0.000 1.137 148 R CA 1.932 57.983 56.100 -0.081 0.000 0.951 148 R CB -0.287 29.980 30.300 -0.055 0.000 0.851 148 R HN 0.570 nan 8.270 nan 0.000 0.434 149 R N -0.130 120.280 120.500 -0.150 0.000 2.075 149 R HA -0.094 4.241 4.340 -0.009 0.000 0.232 149 R C 2.099 178.243 176.300 -0.259 0.000 1.126 149 R CA 1.495 57.498 56.100 -0.163 0.000 0.963 149 R CB -0.316 29.889 30.300 -0.157 0.000 0.858 149 R HN 0.310 nan 8.270 nan 0.000 0.435 150 A N 1.096 123.624 122.820 -0.487 0.000 1.902 150 A HA -0.140 4.174 4.320 -0.009 0.000 0.217 150 A C 2.152 179.640 177.584 -0.159 0.000 1.181 150 A CA 1.480 53.183 52.037 -0.556 0.000 0.623 150 A CB -0.486 18.150 19.000 -0.606 0.000 0.818 150 A HN 0.385 nan 8.150 nan 0.000 0.443 151 I N -0.381 120.119 120.570 -0.118 0.000 2.202 151 I HA -0.246 3.919 4.170 -0.009 0.000 0.242 151 I C 2.951 179.057 176.117 -0.019 0.000 1.091 151 I CA 1.007 62.283 61.300 -0.040 0.000 1.368 151 I CB -0.362 37.621 38.000 -0.028 0.000 1.058 151 I HN 0.345 nan 8.210 nan 0.000 0.410 152 A N 0.245 123.047 122.820 -0.030 0.000 1.978 152 A HA -0.211 4.104 4.320 -0.009 0.000 0.220 152 A C 2.001 179.594 177.584 0.014 0.000 1.170 152 A CA 1.551 53.584 52.037 -0.007 0.000 0.636 152 A CB -0.555 18.438 19.000 -0.012 0.000 0.810 152 A HN 0.476 nan 8.150 nan 0.000 0.448 153 E N -1.639 118.577 120.200 0.027 0.000 2.445 153 E HA 0.289 4.634 4.350 -0.009 0.000 0.189 153 E C 0.956 177.598 176.600 0.070 0.000 1.069 153 E CA 0.260 56.702 56.400 0.070 0.000 0.871 153 E CB -0.087 29.702 29.700 0.148 0.000 0.991 153 E HN 0.735 nan 8.360 nan 0.000 0.481 154 G N 0.808 109.637 108.800 0.047 0.000 2.168 154 G HA2 -0.245 3.710 3.960 -0.009 0.000 0.197 154 G HA3 -0.245 3.710 3.960 -0.009 0.000 0.197 154 G C 0.367 175.296 174.900 0.047 0.000 0.997 154 G CA -0.226 44.900 45.100 0.044 0.000 0.658 154 G HN 0.410 nan 8.290 nan 0.000 0.513 155 A N 0.692 123.543 122.820 0.052 0.000 2.520 155 A HA 0.597 4.912 4.320 -0.009 0.000 0.245 155 A C 1.537 179.146 177.584 0.043 0.000 1.072 155 A CA 1.756 53.825 52.037 0.054 0.000 0.761 155 A CB 0.242 19.271 19.000 0.048 0.000 1.004 155 A HN 1.513 nan 8.150 nan 0.000 0.499 156 T N 0.328 114.906 114.554 0.040 0.000 2.990 156 T HA 0.423 4.768 4.350 -0.009 0.000 0.250 156 T C 0.244 174.967 174.700 0.038 0.000 1.041 156 T CA 0.163 62.283 62.100 0.034 0.000 1.010 156 T CB -0.247 68.632 68.868 0.018 0.000 1.003 156 T HN 0.389 nan 8.240 nan 0.000 0.499 157 L N 1.315 122.564 121.223 0.042 0.000 2.431 157 L HA 0.708 5.042 4.340 -0.009 0.000 0.266 157 L C -1.715 175.202 176.870 0.078 0.000 0.978 157 L CA -1.331 53.539 54.840 0.051 0.000 0.822 157 L CB 2.724 44.793 42.059 0.016 0.000 1.310 157 L HN 0.100 nan 8.230 nan 0.000 0.409 158 L N 3.048 124.341 121.223 0.117 0.000 2.381 158 L HA 0.894 5.229 4.340 -0.009 0.000 0.274 158 L C -0.581 176.393 176.870 0.173 0.000 0.988 158 L CA -0.018 54.894 54.840 0.120 0.000 0.824 158 L CB 1.644 43.770 42.059 0.111 0.000 1.263 158 L HN 0.671 nan 8.230 nan 0.000 0.410 159 A N 3.752 126.642 122.820 0.118 0.000 2.350 159 A HA 1.010 5.324 4.320 -0.009 0.000 0.318 159 A C -0.984 176.598 177.584 -0.003 0.000 1.132 159 A CA -0.135 51.987 52.037 0.142 0.000 0.811 159 A CB 1.539 20.609 19.000 0.118 0.000 1.313 159 A HN 1.072 nan 8.150 nan 0.000 0.454 160 A N -0.231 122.562 122.820 -0.046 0.000 2.374 160 A HA 0.882 5.197 4.320 -0.009 0.000 0.317 160 A C 0.096 177.650 177.584 -0.050 0.000 1.094 160 A CA -0.062 51.859 52.037 -0.193 0.000 0.765 160 A CB 1.507 20.182 19.000 -0.542 0.000 1.268 160 A HN 1.973 nan 8.150 nan 0.000 0.438 161 G N 0.406 109.161 108.800 -0.076 0.000 2.605 161 G HA2 0.667 4.622 3.960 -0.009 0.000 0.296 161 G HA3 0.667 4.622 3.960 -0.009 0.000 0.296 161 G C -1.595 173.278 174.900 -0.046 0.000 1.304 161 G CA -0.443 44.623 45.100 -0.058 0.000 0.941 161 G HN 0.871 nan 8.290 nan 0.000 0.475 162 D N -1.026 119.369 120.400 -0.009 0.000 2.527 162 D HA 0.656 5.291 4.640 -0.009 0.000 0.233 162 D C -1.167 175.182 176.300 0.083 0.000 1.063 162 D CA -0.926 53.095 54.000 0.035 0.000 0.880 162 D CB 2.562 43.393 40.800 0.052 0.000 1.457 162 D HN 0.351 nan 8.370 nan 0.000 0.475 163 M N 1.099 120.776 119.600 0.128 0.000 2.272 163 M HA 0.504 4.979 4.480 -0.009 0.000 0.240 163 M C -1.785 174.606 176.300 0.152 0.000 0.991 163 M CA 0.041 55.450 55.300 0.182 0.000 1.008 163 M CB 1.786 34.600 32.600 0.356 0.000 2.221 163 M HN 0.723 nan 8.290 nan 0.000 0.469 164 G N 5.572 114.457 108.800 0.141 0.000 2.078 164 G HA2 0.414 4.368 3.960 -0.009 0.000 0.297 164 G HA3 0.414 4.368 3.960 -0.009 0.000 0.297 164 G C -1.295 173.690 174.900 0.142 0.000 1.370 164 G CA -0.697 44.525 45.100 0.203 0.000 1.222 164 G HN 0.591 nan 8.290 nan 0.000 0.586 165 I N 1.733 122.375 120.570 0.121 0.000 2.741 165 I HA 0.244 4.409 4.170 -0.009 0.000 0.288 165 I C 1.605 177.748 176.117 0.044 0.000 1.192 165 I CA 1.991 63.341 61.300 0.083 0.000 1.426 165 I CB 0.426 38.483 38.000 0.095 0.000 1.367 165 I HN 1.391 nan 8.210 nan 0.000 0.563 166 G N 5.656 114.436 108.800 -0.034 0.000 2.141 166 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.242 166 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.242 166 G C 0.727 175.370 174.900 -0.429 0.000 0.982 166 G CA 0.440 45.464 45.100 -0.127 0.000 0.662 166 G HN 0.728 nan 8.290 nan 0.000 0.527 167 N N 0.784 119.191 118.700 -0.488 0.000 2.467 167 N HA -0.028 4.707 4.740 -0.009 0.000 0.184 167 N C 1.864 177.265 175.510 -0.182 0.000 1.106 167 N CA 1.911 54.598 53.050 -0.606 0.000 0.892 167 N CB -0.887 37.442 38.487 -0.263 0.000 0.969 167 N HN 0.642 nan 8.380 nan 0.000 0.454 168 T N -4.319 110.208 114.554 -0.045 0.000 2.995 168 T HA -0.017 4.328 4.350 -0.009 0.000 0.269 168 T C 1.629 176.417 174.700 0.146 0.000 1.091 168 T CA 1.307 63.489 62.100 0.136 0.000 1.128 168 T CB -0.766 68.191 68.868 0.149 0.000 0.891 168 T HN 0.091 nan 8.240 nan 0.000 0.492 169 T N 2.046 116.616 114.554 0.027 0.000 2.770 169 T HA 0.225 4.570 4.350 -0.009 0.000 0.263 169 T C 2.515 177.239 174.700 0.041 0.000 1.039 169 T CA 1.036 63.161 62.100 0.041 0.000 1.142 169 T CB -0.722 68.151 68.868 0.008 0.000 0.868 169 T HN 0.556 nan 8.240 nan 0.000 0.435 170 A N 1.473 124.287 122.820 -0.011 0.000 1.933 170 A HA 0.168 4.483 4.320 -0.009 0.000 0.218 170 A C 2.598 180.186 177.584 0.007 0.000 1.175 170 A CA 1.798 53.856 52.037 0.034 0.000 0.628 170 A CB -1.030 18.040 19.000 0.116 0.000 0.814 170 A HN 0.493 nan 8.150 nan 0.000 0.444 171 A N -0.099 122.698 122.820 -0.039 0.000 1.902 171 A HA 0.172 4.486 4.320 -0.009 0.000 0.217 171 A C 2.510 180.001 177.584 -0.156 0.000 1.181 171 A CA 2.049 53.962 52.037 -0.207 0.000 0.623 171 A CB -1.015 17.732 19.000 -0.421 0.000 0.818 171 A HN 1.034 nan 8.150 nan 0.000 0.443 172 A N -0.137 122.781 122.820 0.163 0.000 1.902 172 A HA 0.162 4.476 4.320 -0.009 0.000 0.217 172 A C 2.512 180.177 177.584 0.135 0.000 1.181 172 A CA 2.131 54.360 52.037 0.321 0.000 0.623 172 A CB -1.025 18.158 19.000 0.304 0.000 0.818 172 A HN 1.035 nan 8.150 nan 0.000 0.443 173 A N -0.465 122.401 122.820 0.076 0.000 1.877 173 A HA -0.038 4.277 4.320 -0.009 0.000 0.216 173 A C 2.146 179.743 177.584 0.022 0.000 1.186 173 A CA 1.747 53.810 52.037 0.044 0.000 0.620 173 A CB -0.676 18.346 19.000 0.037 0.000 0.822 173 A HN 0.745 nan 8.150 nan 0.000 0.443 174 L N -0.228 120.997 121.223 0.004 0.000 2.083 174 L HA -0.108 4.227 4.340 -0.009 0.000 0.209 174 L C 2.401 179.264 176.870 -0.012 0.000 1.083 174 L CA 2.804 57.636 54.840 -0.014 0.000 0.752 174 L CB -0.953 41.088 42.059 -0.030 0.000 0.899 174 L HN 0.369 nan 8.230 nan 0.000 0.433 175 T N -0.215 114.333 114.554 -0.011 0.000 2.737 175 T HA -0.083 4.261 4.350 -0.009 0.000 0.265 175 T C 1.927 176.656 174.700 0.049 0.000 1.038 175 T CA 1.261 63.378 62.100 0.029 0.000 1.144 175 T CB -0.548 68.363 68.868 0.072 0.000 0.866 175 T HN 0.510 nan 8.240 nan 0.000 0.434 176 A N 1.530 124.380 122.820 0.050 0.000 1.908 176 A HA 0.077 4.392 4.320 -0.009 0.000 0.218 176 A C 2.609 180.196 177.584 0.005 0.000 1.181 176 A CA 1.979 54.029 52.037 0.022 0.000 0.627 176 A CB -1.102 17.912 19.000 0.023 0.000 0.818 176 A HN 0.512 nan 8.150 nan 0.000 0.445 177 A N -0.304 122.517 122.820 0.001 0.000 1.873 177 A HA 0.006 4.321 4.320 -0.009 0.000 0.215 177 A C 2.132 179.701 177.584 -0.026 0.000 1.186 177 A CA 1.450 53.478 52.037 -0.016 0.000 0.616 177 A CB -0.591 18.396 19.000 -0.022 0.000 0.823 177 A HN 0.466 nan 8.150 nan 0.000 0.442 178 L N -0.883 120.327 121.223 -0.021 0.000 2.217 178 L HA -0.026 4.309 4.340 -0.009 0.000 0.211 178 L C 1.789 178.645 176.870 -0.024 0.000 1.107 178 L CA 0.684 55.500 54.840 -0.039 0.000 0.783 178 L CB -0.296 41.745 42.059 -0.030 0.000 0.919 178 L HN 0.340 nan 8.230 nan 0.000 0.442 179 L N -0.755 120.477 121.223 0.016 0.000 2.693 179 L HA 0.285 4.620 4.340 -0.009 0.000 0.235 179 L C 1.061 177.941 176.870 0.015 0.000 1.127 179 L CA 0.145 55.009 54.840 0.041 0.000 0.914 179 L CB 0.014 42.124 42.059 0.084 0.000 1.193 179 L HN 0.354 nan 8.230 nan 0.000 0.502 180 G N 1.831 110.629 108.800 -0.003 0.000 2.314 180 G HA2 -0.260 3.695 3.960 -0.009 0.000 0.292 180 G HA3 -0.260 3.695 3.960 -0.009 0.000 0.292 180 G C -0.279 174.611 174.900 -0.016 0.000 1.059 180 G CA 0.115 45.210 45.100 -0.009 0.000 0.982 180 G HN 0.233 nan 8.290 nan 0.000 0.505 181 L N 0.496 121.703 121.223 -0.028 0.000 2.333 181 L HA 0.677 5.012 4.340 -0.009 0.000 0.269 181 L C -1.635 175.206 176.870 -0.048 0.000 1.010 181 L CA -2.502 52.300 54.840 -0.064 0.000 0.818 181 L CB 2.335 44.315 42.059 -0.132 0.000 1.306 181 L HN 0.044 nan 8.230 nan 0.000 0.430 182 P HA 0.270 nan 4.420 nan 0.000 0.279 182 P C -2.496 174.787 177.300 -0.028 0.000 1.252 182 P CA -1.736 61.346 63.100 -0.031 0.000 0.811 182 P CB 0.994 32.678 31.700 -0.027 0.000 1.035 183 P HA -0.215 nan 4.420 nan 0.000 0.216 183 P C 1.236 178.533 177.300 -0.005 0.000 1.157 183 P CA 1.740 64.842 63.100 0.004 0.000 0.880 183 P CB -0.070 31.635 31.700 0.008 0.000 0.791 184 E N -0.681 119.514 120.200 -0.010 0.000 2.219 184 E HA -0.173 4.171 4.350 -0.009 0.000 0.198 184 E C 1.981 178.573 176.600 -0.013 0.000 0.998 184 E CA 1.622 58.017 56.400 -0.009 0.000 0.818 184 E CB -1.072 28.625 29.700 -0.005 0.000 0.741 184 E HN 0.258 nan 8.360 nan 0.000 0.477 185 A N 0.048 122.841 122.820 -0.044 0.000 2.030 185 A HA 0.017 4.332 4.320 -0.009 0.000 0.215 185 A C 2.109 179.660 177.584 -0.055 0.000 1.164 185 A CA 0.988 52.975 52.037 -0.083 0.000 0.697 185 A CB 0.011 18.832 19.000 -0.298 0.000 0.827 185 A HN 0.223 nan 8.150 nan 0.000 0.457 186 V N -3.559 116.339 119.914 -0.027 0.000 3.643 186 V HA 0.306 4.421 4.120 -0.009 0.000 0.280 186 V C 0.424 176.498 176.094 -0.033 0.000 1.351 186 V CA -0.213 62.113 62.300 0.043 0.000 1.073 186 V CB -0.273 31.660 31.823 0.183 0.000 0.863 186 V HN 0.010 nan 8.190 nan 0.000 0.436 187 V N 1.867 121.760 119.914 -0.035 0.000 2.509 187 V HA 0.880 4.995 4.120 -0.009 0.000 0.284 187 V C 0.839 176.875 176.094 -0.096 0.000 1.047 187 V CA 0.755 63.026 62.300 -0.049 0.000 0.952 187 V CB 0.687 32.506 31.823 -0.008 0.000 0.988 187 V HN 0.591 nan 8.190 nan 0.000 0.469 188 G N 3.203 111.931 108.800 -0.120 0.000 2.870 188 G HA2 0.451 4.406 3.960 -0.009 0.000 0.299 188 G HA3 0.451 4.406 3.960 -0.009 0.000 0.299 188 G C 0.203 175.064 174.900 -0.065 0.000 1.324 188 G CA -0.630 44.404 45.100 -0.111 0.000 0.808 188 G HN 0.475 nan 8.290 nan 0.000 0.535 189 R N -0.530 119.938 120.500 -0.053 0.000 2.139 189 R HA 0.115 4.450 4.340 -0.009 0.000 0.243 189 R C 1.826 178.123 176.300 -0.005 0.000 1.145 189 R CA 2.507 58.593 56.100 -0.023 0.000 0.976 189 R CB -0.966 29.325 30.300 -0.014 0.000 0.866 189 R HN 1.835 nan 8.270 nan 0.000 0.449 190 G N -1.776 107.020 108.800 -0.006 0.000 2.574 190 G HA2 -0.414 3.541 3.960 -0.009 0.000 0.286 190 G HA3 -0.414 3.541 3.960 -0.009 0.000 0.286 190 G C 0.575 175.509 174.900 0.057 0.000 1.212 190 G CA 0.992 46.111 45.100 0.031 0.000 0.979 190 G HN 0.565 nan 8.290 nan 0.000 0.557 191 T N -0.951 113.655 114.554 0.087 0.000 3.317 191 T HA 0.513 4.857 4.350 -0.009 0.000 0.250 191 T C 1.451 176.219 174.700 0.114 0.000 1.106 191 T CA 1.184 63.371 62.100 0.145 0.000 0.986 191 T CB -0.203 68.825 68.868 0.265 0.000 1.010 191 T HN 2.668 nan 8.240 nan 0.000 0.560 192 G N 0.547 109.378 108.800 0.051 0.000 2.698 192 G HA2 0.173 4.127 3.960 -0.009 0.000 0.360 192 G HA3 0.173 4.127 3.960 -0.009 0.000 0.360 192 G C -0.520 174.372 174.900 -0.014 0.000 1.005 192 G CA -0.539 44.571 45.100 0.017 0.000 1.293 192 G HN 1.393 nan 8.290 nan 0.000 0.590 193 V N 0.144 120.051 119.914 -0.011 0.000 2.962 193 V HA 1.049 5.164 4.120 -0.009 0.000 0.313 193 V C 0.864 176.948 176.094 -0.016 0.000 1.099 193 V CA 0.043 62.332 62.300 -0.019 0.000 0.971 193 V CB 1.817 33.633 31.823 -0.013 0.000 1.028 193 V HN 1.536 nan 8.190 nan 0.000 0.430 194 G N 0.957 109.746 108.800 -0.018 0.000 2.509 194 G HA2 0.404 4.358 3.960 -0.009 0.000 0.269 194 G HA3 0.404 4.358 3.960 -0.009 0.000 0.269 194 G C 0.397 175.290 174.900 -0.012 0.000 1.416 194 G CA -0.082 45.009 45.100 -0.015 0.000 1.052 194 G HN 0.771 nan 8.290 nan 0.000 0.542 195 E N 0.047 120.241 120.200 -0.010 0.000 2.153 195 E HA -0.112 4.233 4.350 -0.009 0.000 0.194 195 E C 2.298 178.894 176.600 -0.007 0.000 0.988 195 E CA 1.120 57.515 56.400 -0.008 0.000 0.811 195 E CB -0.097 29.599 29.700 -0.007 0.000 0.746 195 E HN 0.667 nan 8.360 nan 0.000 0.466 196 E N 0.012 120.207 120.200 -0.008 0.000 2.072 196 E HA -0.111 4.234 4.350 -0.009 0.000 0.191 196 E C 2.179 178.776 176.600 -0.006 0.000 0.985 196 E CA 0.983 57.379 56.400 -0.007 0.000 0.801 196 E CB -0.237 29.458 29.700 -0.009 0.000 0.750 196 E HN 0.280 nan 8.360 nan 0.000 0.452 197 G N 1.593 110.388 108.800 -0.008 0.000 2.414 197 G HA2 -0.228 3.726 3.960 -0.009 0.000 0.215 197 G HA3 -0.228 3.726 3.960 -0.009 0.000 0.215 197 G C 1.619 176.517 174.900 -0.002 0.000 1.188 197 G CA 0.457 45.553 45.100 -0.006 0.000 0.783 197 G HN 0.061 nan 8.290 nan 0.000 0.537 198 L N -0.067 121.153 121.223 -0.005 0.000 2.043 198 L HA -0.149 4.186 4.340 -0.009 0.000 0.212 198 L C 2.965 179.835 176.870 -0.001 0.000 1.075 198 L CA 1.588 56.426 54.840 -0.004 0.000 0.752 198 L CB -0.428 41.626 42.059 -0.008 0.000 0.891 198 L HN 0.202 nan 8.230 nan 0.000 0.432 199 R N 0.376 120.875 120.500 -0.001 0.000 2.080 199 R HA -0.200 4.134 4.340 -0.009 0.000 0.236 199 R C 2.478 178.780 176.300 0.005 0.000 1.137 199 R CA 1.733 57.834 56.100 0.001 0.000 0.943 199 R CB -0.122 30.178 30.300 0.000 0.000 0.846 199 R HN 0.179 nan 8.270 nan 0.000 0.431 200 R N 0.318 120.820 120.500 0.005 0.000 2.127 200 R HA -0.089 4.246 4.340 -0.009 0.000 0.238 200 R C 2.305 178.612 176.300 0.012 0.000 1.134 200 R CA 1.709 57.813 56.100 0.008 0.000 0.975 200 R CB 0.059 30.363 30.300 0.007 0.000 0.865 200 R HN 0.238 nan 8.270 nan 0.000 0.447 201 K N -0.311 120.096 120.400 0.012 0.000 2.031 201 K HA -0.075 4.240 4.320 -0.009 0.000 0.205 201 K C 2.121 178.733 176.600 0.021 0.000 1.049 201 K CA 1.079 57.377 56.287 0.018 0.000 0.939 201 K CB -0.094 32.417 32.500 0.019 0.000 0.717 201 K HN 0.128 nan 8.250 nan 0.000 0.438 202 R N 0.951 121.460 120.500 0.015 0.000 2.091 202 R HA -0.133 4.202 4.340 -0.009 0.000 0.238 202 R C 2.473 178.782 176.300 0.015 0.000 1.136 202 R CA 1.255 57.364 56.100 0.015 0.000 0.959 202 R CB -0.115 30.190 30.300 0.008 0.000 0.856 202 R HN 0.247 nan 8.270 nan 0.000 0.437 203 Q N -0.055 119.753 119.800 0.013 0.000 2.084 203 Q HA -0.087 4.248 4.340 -0.009 0.000 0.202 203 Q C 2.192 178.202 176.000 0.017 0.000 0.978 203 Q CA 1.672 57.483 55.803 0.013 0.000 0.844 203 Q CB -0.186 28.559 28.738 0.011 0.000 0.898 203 Q HN 0.354 nan 8.270 nan 0.000 0.426 204 A N 0.234 123.065 122.820 0.020 0.000 1.902 204 A HA -0.118 4.196 4.320 -0.009 0.000 0.217 204 A C 2.419 180.019 177.584 0.026 0.000 1.181 204 A CA 1.408 53.459 52.037 0.024 0.000 0.623 204 A CB -0.635 18.381 19.000 0.027 0.000 0.818 204 A HN 0.205 nan 8.150 nan 0.000 0.443 205 V N -0.119 119.812 119.914 0.028 0.000 2.295 205 V HA -0.258 3.856 4.120 -0.009 0.000 0.246 205 V C 3.080 179.188 176.094 0.022 0.000 1.049 205 V CA 1.965 64.283 62.300 0.030 0.000 1.024 205 V CB -1.249 30.596 31.823 0.036 0.000 0.648 205 V HN 0.618 nan 8.190 nan 0.000 0.447 206 A N -0.191 122.640 122.820 0.018 0.000 1.908 206 A HA -0.233 4.082 4.320 -0.009 0.000 0.218 206 A C 2.335 179.928 177.584 0.015 0.000 1.181 206 A CA 1.669 53.714 52.037 0.014 0.000 0.627 206 A CB -0.485 18.522 19.000 0.012 0.000 0.818 206 A HN 0.399 nan 8.150 nan 0.000 0.445 207 R N -0.374 120.136 120.500 0.017 0.000 2.081 207 R HA -0.089 4.246 4.340 -0.009 0.000 0.235 207 R C 2.448 178.759 176.300 0.018 0.000 1.131 207 R CA 1.526 57.636 56.100 0.017 0.000 0.960 207 R CB -1.302 29.008 30.300 0.018 0.000 0.856 207 R HN 0.549 nan 8.270 nan 0.000 0.436 208 A N 1.216 124.048 122.820 0.019 0.000 1.855 208 A HA -0.080 4.234 4.320 -0.009 0.000 0.215 208 A C 2.391 179.983 177.584 0.012 0.000 1.191 208 A CA 1.047 53.094 52.037 0.018 0.000 0.613 208 A CB -0.659 18.353 19.000 0.021 0.000 0.829 208 A HN 0.208 nan 8.150 nan 0.000 0.442 209 L N -0.664 120.566 121.223 0.011 0.000 2.187 209 L HA -0.217 4.117 4.340 -0.009 0.000 0.213 209 L C 2.824 179.700 176.870 0.011 0.000 1.100 209 L CA 0.911 55.755 54.840 0.007 0.000 0.765 209 L CB -0.489 41.575 42.059 0.007 0.000 0.904 209 L HN 0.465 nan 8.230 nan 0.000 0.437 210 A N -0.246 122.584 122.820 0.015 0.000 2.167 210 A HA -0.065 4.250 4.320 -0.009 0.000 0.214 210 A C 2.173 179.775 177.584 0.029 0.000 1.151 210 A CA 0.660 52.709 52.037 0.020 0.000 0.735 210 A CB -0.269 18.742 19.000 0.018 0.000 0.802 210 A HN 0.355 nan 8.150 nan 0.000 0.467 211 R N -0.790 119.726 120.500 0.027 0.000 2.334 211 R HA 0.316 4.651 4.340 -0.009 0.000 0.216 211 R C -0.317 176.010 176.300 0.046 0.000 0.905 211 R CA -0.103 56.020 56.100 0.037 0.000 1.064 211 R CB 0.009 30.326 30.300 0.028 0.000 1.046 211 R HN 0.388 nan 8.270 nan 0.000 0.508 212 L N 0.674 121.911 121.223 0.022 0.000 2.387 212 L HA 0.382 4.717 4.340 -0.009 0.000 0.266 212 L C -0.112 176.783 176.870 0.042 0.000 1.059 212 L CA -0.924 53.900 54.840 -0.026 0.000 0.801 212 L CB 1.073 43.099 42.059 -0.055 0.000 1.223 212 L HN 0.195 nan 8.230 nan 0.000 0.456 213 H N -1.175 117.890 119.070 -0.008 0.000 3.037 213 H HA 0.577 5.128 4.556 -0.009 0.000 0.355 213 H C -2.883 172.437 175.328 -0.013 0.000 1.263 213 H CA -2.252 53.791 56.048 -0.009 0.000 1.129 213 H CB 0.565 30.322 29.762 -0.008 0.000 1.861 213 H HN 0.224 nan 8.280 nan 0.000 0.546 214 P HA 0.217 nan 4.420 nan 0.000 0.269 214 P C 0.999 178.382 177.300 0.139 0.000 1.209 214 P CA 1.799 64.950 63.100 0.085 0.000 0.776 214 P CB 0.751 32.494 31.700 0.072 0.000 0.876 215 G N 1.187 110.009 108.800 0.036 0.000 2.358 215 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.224 215 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.224 215 G C 0.304 175.191 174.900 -0.022 0.000 1.073 215 G CA -0.180 44.944 45.100 0.041 0.000 0.635 215 G HN 0.496 nan 8.290 nan 0.000 0.509 216 M N 2.259 121.773 119.600 -0.144 0.000 2.261 216 M HA 0.360 4.835 4.480 -0.009 0.000 0.350 216 M C 1.469 177.697 176.300 -0.120 0.000 1.343 216 M CA 0.840 56.017 55.300 -0.205 0.000 1.003 216 M CB 0.317 32.685 32.600 -0.387 0.000 1.848 216 M HN 0.438 nan 8.290 nan 0.000 0.456 217 G N 3.905 112.654 108.800 -0.085 0.000 2.634 217 G HA2 0.240 4.194 3.960 -0.009 0.000 0.255 217 G HA3 0.240 4.194 3.960 -0.009 0.000 0.255 217 G C -1.560 173.291 174.900 -0.082 0.000 1.205 217 G CA -1.123 43.934 45.100 -0.072 0.000 0.884 217 G HN 0.515 nan 8.290 nan 0.000 0.549 218 P HA -0.144 nan 4.420 nan 0.000 0.215 218 P C 1.994 179.259 177.300 -0.058 0.000 1.153 218 P CA 0.614 63.665 63.100 -0.082 0.000 0.853 218 P CB 0.205 31.847 31.700 -0.098 0.000 0.788 219 L N 0.367 121.563 121.223 -0.046 0.000 2.141 219 L HA -0.098 4.236 4.340 -0.009 0.000 0.209 219 L C 2.475 179.325 176.870 -0.033 0.000 1.094 219 L CA 1.909 56.731 54.840 -0.031 0.000 0.763 219 L CB -1.435 40.611 42.059 -0.021 0.000 0.908 219 L HN -0.144 nan 8.230 nan 0.000 0.437 220 E N -1.042 119.132 120.200 -0.044 0.000 2.106 220 E HA -0.139 4.205 4.350 -0.009 0.000 0.192 220 E C 2.062 178.628 176.600 -0.057 0.000 0.984 220 E CA 1.404 57.776 56.400 -0.047 0.000 0.806 220 E CB -0.196 29.468 29.700 -0.060 0.000 0.750 220 E HN 0.330 nan 8.360 nan 0.000 0.458 221 V N 0.745 120.618 119.914 -0.068 0.000 2.307 221 V HA -0.230 3.885 4.120 -0.009 0.000 0.245 221 V C 2.373 178.444 176.094 -0.039 0.000 1.045 221 V CA 1.768 64.028 62.300 -0.066 0.000 1.024 221 V CB -0.964 30.816 31.823 -0.073 0.000 0.651 221 V HN 0.444 nan 8.190 nan 0.000 0.449 222 A N 0.077 122.878 122.820 -0.032 0.000 1.940 222 A HA -0.149 4.166 4.320 -0.009 0.000 0.219 222 A C 2.420 179.997 177.584 -0.010 0.000 1.176 222 A CA 2.160 54.187 52.037 -0.016 0.000 0.631 222 A CB -0.783 18.209 19.000 -0.013 0.000 0.814 222 A HN 0.579 nan 8.150 nan 0.000 0.446 223 A N -0.669 122.141 122.820 -0.015 0.000 1.933 223 A HA -0.150 4.165 4.320 -0.009 0.000 0.218 223 A C 2.012 179.592 177.584 -0.007 0.000 1.175 223 A CA 1.648 53.678 52.037 -0.011 0.000 0.628 223 A CB -0.363 18.629 19.000 -0.013 0.000 0.814 223 A HN 0.505 nan 8.150 nan 0.000 0.444 224 E N -0.622 119.572 120.200 -0.011 0.000 2.076 224 E HA -0.080 4.265 4.350 -0.009 0.000 0.190 224 E C 1.979 178.582 176.600 0.005 0.000 0.979 224 E CA 1.816 58.213 56.400 -0.005 0.000 0.807 224 E CB -0.041 29.650 29.700 -0.016 0.000 0.761 224 E HN 0.652 nan 8.360 nan 0.000 0.454 225 V N -3.328 116.589 119.914 0.004 0.000 3.556 225 V HA 0.419 4.534 4.120 -0.009 0.000 0.287 225 V C 0.965 177.078 176.094 0.033 0.000 1.422 225 V CA 0.457 62.768 62.300 0.017 0.000 1.038 225 V CB 0.539 32.368 31.823 0.009 0.000 0.850 225 V HN 0.047 nan 8.190 nan 0.000 0.437 226 G N 0.421 109.239 108.800 0.030 0.000 2.773 226 G HA2 0.653 4.608 3.960 -0.009 0.000 0.186 226 G HA3 0.653 4.608 3.960 -0.009 0.000 0.186 226 G C 0.020 174.974 174.900 0.089 0.000 1.411 226 G CA -0.292 44.839 45.100 0.051 0.000 1.054 226 G HN 0.960 nan 8.290 nan 0.000 0.579 227 G N -1.823 107.032 108.800 0.092 0.000 2.563 227 G HA2 0.468 4.422 3.960 -0.009 0.000 0.302 227 G HA3 0.468 4.422 3.960 -0.009 0.000 0.302 227 G C 0.605 175.492 174.900 -0.023 0.000 1.301 227 G CA -0.669 44.462 45.100 0.053 0.000 0.965 227 G HN 0.415 nan 8.290 nan 0.000 0.480 228 I N 0.379 120.887 120.570 -0.105 0.000 2.208 228 I HA -0.168 3.997 4.170 -0.009 0.000 0.245 228 I C 2.873 178.968 176.117 -0.037 0.000 1.097 228 I CA 1.616 62.876 61.300 -0.068 0.000 1.363 228 I CB 0.055 38.003 38.000 -0.087 0.000 1.051 228 I HN 0.711 nan 8.210 nan 0.000 0.413 229 E N 1.971 122.153 120.200 -0.030 0.000 2.152 229 E HA -0.180 4.165 4.350 -0.009 0.000 0.192 229 E C 2.125 178.735 176.600 0.016 0.000 0.983 229 E CA 1.186 57.588 56.400 0.004 0.000 0.818 229 E CB -0.548 29.174 29.700 0.036 0.000 0.758 229 E HN 0.529 nan 8.360 nan 0.000 0.467 230 L N 0.898 122.143 121.223 0.037 0.000 2.093 230 L HA -0.113 4.221 4.340 -0.009 0.000 0.208 230 L C 2.730 179.612 176.870 0.021 0.000 1.085 230 L CA 0.872 55.731 54.840 0.032 0.000 0.755 230 L CB -0.386 41.696 42.059 0.038 0.000 0.904 230 L HN 0.003 nan 8.230 nan 0.000 0.435 231 V N 0.097 120.018 119.914 0.011 0.000 2.453 231 V HA -0.210 3.905 4.120 -0.009 0.000 0.247 231 V C 2.765 178.860 176.094 0.001 0.000 1.048 231 V CA 1.610 63.915 62.300 0.007 0.000 1.049 231 V CB -0.730 31.092 31.823 -0.001 0.000 0.672 231 V HN 0.447 nan 8.190 nan 0.000 0.457 232 A N 0.030 122.843 122.820 -0.011 0.000 1.933 232 A HA -0.179 4.136 4.320 -0.009 0.000 0.218 232 A C 2.182 179.738 177.584 -0.047 0.000 1.175 232 A CA 1.848 53.869 52.037 -0.026 0.000 0.628 232 A CB -0.536 18.447 19.000 -0.028 0.000 0.814 232 A HN 0.506 nan 8.150 nan 0.000 0.444 233 I N -0.333 120.209 120.570 -0.048 0.000 2.286 233 I HA -0.278 3.887 4.170 -0.009 0.000 0.248 233 I C 2.952 179.034 176.117 -0.058 0.000 1.115 233 I CA 0.962 62.199 61.300 -0.106 0.000 1.392 233 I CB -0.321 37.648 38.000 -0.053 0.000 1.065 233 I HN 0.370 nan 8.210 nan 0.000 0.418 234 A N 0.884 123.732 122.820 0.047 0.000 1.940 234 A HA -0.150 4.165 4.320 -0.009 0.000 0.219 234 A C 2.422 180.059 177.584 0.087 0.000 1.176 234 A CA 1.949 54.057 52.037 0.119 0.000 0.631 234 A CB -1.361 17.688 19.000 0.082 0.000 0.814 234 A HN 0.469 nan 8.150 nan 0.000 0.446 235 G N -0.134 108.681 108.800 0.025 0.000 2.408 235 G HA2 -0.137 3.818 3.960 -0.009 0.000 0.217 235 G HA3 -0.137 3.818 3.960 -0.009 0.000 0.217 235 G C 1.505 176.402 174.900 -0.005 0.000 1.150 235 G CA 1.017 46.126 45.100 0.015 0.000 0.776 235 G HN 0.482 nan 8.290 nan 0.000 0.542 236 I N -0.690 119.831 120.570 -0.081 0.000 2.163 236 I HA -0.206 3.958 4.170 -0.009 0.000 0.243 236 I C 2.450 178.521 176.117 -0.076 0.000 1.085 236 I CA 1.179 62.389 61.300 -0.150 0.000 1.347 236 I CB -0.272 37.538 38.000 -0.316 0.000 1.044 236 I HN 0.200 nan 8.210 nan 0.000 0.408 237 Y N 0.249 120.573 120.300 0.040 0.000 2.314 237 Y HA -0.155 4.390 4.550 -0.008 0.000 0.293 237 Y C 2.465 178.417 175.900 0.087 0.000 1.129 237 Y CA 0.461 58.597 58.100 0.059 0.000 1.201 237 Y CB -0.073 38.413 38.460 0.045 0.000 0.999 237 Y HN 0.091 nan 8.280 nan 0.000 0.541 238 L N -0.266 121.093 121.223 0.227 0.000 2.046 238 L HA -0.224 4.110 4.340 -0.009 0.000 0.208 238 L C 2.467 179.434 176.870 0.162 0.000 1.077 238 L CA 1.439 56.399 54.840 0.200 0.000 0.747 238 L CB -0.369 41.769 42.059 0.132 0.000 0.896 238 L HN 0.186 nan 8.230 nan 0.000 0.432 239 E N 0.488 120.746 120.200 0.097 0.000 2.047 239 E HA -0.149 4.195 4.350 -0.009 0.000 0.191 239 E C 2.094 178.732 176.600 0.064 0.000 0.987 239 E CA 1.490 57.920 56.400 0.049 0.000 0.799 239 E CB -0.465 29.241 29.700 0.011 0.000 0.752 239 E HN 0.320 nan 8.360 nan 0.000 0.449 240 G N -0.507 108.358 108.800 0.108 0.000 2.440 240 G HA2 -0.319 3.635 3.960 -0.009 0.000 0.218 240 G HA3 -0.319 3.635 3.960 -0.009 0.000 0.218 240 G C 1.570 176.570 174.900 0.167 0.000 1.154 240 G CA 1.070 46.254 45.100 0.139 0.000 0.767 240 G HN 0.405 nan 8.290 nan 0.000 0.552 241 Y N 1.720 122.028 120.300 0.013 0.000 2.145 241 Y HA -0.120 4.425 4.550 -0.008 0.000 0.286 241 Y C 2.645 178.446 175.900 -0.165 0.000 1.145 241 Y CA 1.966 59.967 58.100 -0.166 0.000 1.148 241 Y CB -0.504 37.859 38.460 -0.162 0.000 0.981 241 Y HN 0.317 nan 8.280 nan 0.000 0.507 242 E N 0.551 120.616 120.200 -0.225 0.000 2.153 242 E HA -0.122 4.223 4.350 -0.009 0.000 0.194 242 E C 1.970 178.472 176.600 -0.163 0.000 0.988 242 E CA 1.358 57.584 56.400 -0.289 0.000 0.811 242 E CB -0.535 29.088 29.700 -0.127 0.000 0.746 242 E HN 0.468 nan 8.360 nan 0.000 0.466 243 A N -0.425 122.359 122.820 -0.060 0.000 2.238 243 A HA 0.317 4.631 4.320 -0.009 0.000 0.208 243 A C 1.683 179.290 177.584 0.037 0.000 1.177 243 A CA 0.797 52.830 52.037 -0.006 0.000 0.804 243 A CB -0.756 18.256 19.000 0.020 0.000 0.823 243 A HN 0.488 nan 8.150 nan 0.000 0.482 244 G N -0.862 107.969 108.800 0.051 0.000 2.221 244 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.265 244 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.265 244 G C -0.021 175.060 174.900 0.302 0.000 1.041 244 G CA 0.523 45.768 45.100 0.242 0.000 0.807 244 G HN 0.452 nan 8.290 nan 0.000 0.502 245 L N -0.410 120.992 121.223 0.298 0.000 2.352 245 L HA 0.527 4.862 4.340 -0.009 0.000 0.269 245 L C -1.970 175.103 176.870 0.337 0.000 1.034 245 L CA -2.547 52.439 54.840 0.243 0.000 0.806 245 L CB 1.565 43.724 42.059 0.168 0.000 1.244 245 L HN -0.127 nan 8.230 nan 0.000 0.447 246 P HA 0.252 nan 4.420 nan 0.000 0.276 246 P C -1.180 176.308 177.300 0.313 0.000 1.230 246 P CA -0.029 63.250 63.100 0.298 0.000 0.776 246 P CB 0.593 32.349 31.700 0.094 0.000 0.888 247 L N 3.073 124.532 121.223 0.393 0.000 2.322 247 L HA 0.547 4.882 4.340 -0.009 0.000 0.281 247 L C -0.382 176.669 176.870 0.302 0.000 1.014 247 L CA -1.119 53.916 54.840 0.324 0.000 0.815 247 L CB 1.876 44.083 42.059 0.246 0.000 1.247 247 L HN 0.043 nan 8.230 nan 0.000 0.421 248 V N 4.159 124.253 119.914 0.301 0.000 2.417 248 V HA 0.420 4.534 4.120 -0.009 0.000 0.291 248 V C 0.178 176.431 176.094 0.265 0.000 1.024 248 V CA -0.543 61.907 62.300 0.250 0.000 0.861 248 V CB 1.798 33.735 31.823 0.189 0.000 0.985 248 V HN 0.524 nan 8.190 nan 0.000 0.436 249 L N 3.418 124.749 121.223 0.180 0.000 2.350 249 L HA 0.478 4.813 4.340 -0.009 0.000 0.275 249 L C 0.466 177.502 176.870 0.276 0.000 1.099 249 L CA -0.069 54.891 54.840 0.199 0.000 0.808 249 L CB 1.206 43.319 42.059 0.091 0.000 1.149 249 L HN 0.683 nan 8.230 nan 0.000 0.442 250 D N 1.008 121.582 120.400 0.290 0.000 2.733 250 D HA 0.344 4.978 4.640 -0.009 0.000 0.239 250 D C 0.525 177.006 176.300 0.301 0.000 1.225 250 D CA 0.234 54.427 54.000 0.322 0.000 1.168 250 D CB 0.343 41.272 40.800 0.215 0.000 1.110 250 D HN 0.471 nan 8.370 nan 0.000 0.440 251 G N -1.111 107.798 108.800 0.182 0.000 2.531 251 G HA2 0.137 4.091 3.960 -0.009 0.000 0.253 251 G HA3 0.137 4.091 3.960 -0.009 0.000 0.253 251 G C 0.639 175.334 174.900 -0.342 0.000 1.439 251 G CA -0.245 44.739 45.100 -0.193 0.000 1.056 251 G HN 0.445 nan 8.290 nan 0.000 0.555 252 F N 1.062 120.713 119.950 -0.500 0.000 2.095 252 F HA -0.038 4.484 4.527 -0.008 0.000 0.298 252 F C -0.061 175.708 175.800 -0.052 0.000 1.104 252 F CA 1.790 59.645 58.000 -0.242 0.000 1.232 252 F CB -0.234 38.685 39.000 -0.136 0.000 0.987 252 F HN 0.211 nan 8.300 nan 0.000 0.475 253 P HA -0.135 nan 4.420 nan 0.000 0.216 253 P C 1.949 179.199 177.300 -0.084 0.000 1.153 253 P CA 1.461 64.469 63.100 -0.154 0.000 0.844 253 P CB 0.017 31.711 31.700 -0.010 0.000 0.787 254 V N -0.523 119.391 119.914 0.001 0.000 2.358 254 V HA -0.200 3.915 4.120 -0.009 0.000 0.246 254 V C 2.174 178.349 176.094 0.135 0.000 1.047 254 V CA 2.411 64.763 62.300 0.086 0.000 1.035 254 V CB -1.655 30.249 31.823 0.135 0.000 0.658 254 V HN 0.182 nan 8.190 nan 0.000 0.452 255 T N 0.243 114.845 114.554 0.081 0.000 2.915 255 T HA -0.076 4.268 4.350 -0.009 0.000 0.269 255 T C 1.998 176.715 174.700 0.029 0.000 1.071 255 T CA 1.240 63.400 62.100 0.100 0.000 1.132 255 T CB -0.295 68.702 68.868 0.216 0.000 0.878 255 T HN 0.551 nan 8.240 nan 0.000 0.479 256 A N 1.422 124.185 122.820 -0.095 0.000 1.933 256 A HA 0.137 4.452 4.320 -0.009 0.000 0.218 256 A C 2.599 180.177 177.584 -0.011 0.000 1.175 256 A CA 1.682 53.638 52.037 -0.134 0.000 0.628 256 A CB -1.205 17.606 19.000 -0.315 0.000 0.814 256 A HN 0.505 nan 8.150 nan 0.000 0.444 257 G N -0.715 108.108 108.800 0.040 0.000 2.422 257 G HA2 0.085 4.040 3.960 -0.009 0.000 0.218 257 G HA3 0.085 4.040 3.960 -0.009 0.000 0.218 257 G C 1.663 176.671 174.900 0.179 0.000 1.140 257 G CA 1.182 46.342 45.100 0.100 0.000 0.775 257 G HN 0.749 nan 8.290 nan 0.000 0.545 258 A N 0.576 123.518 122.820 0.203 0.000 1.969 258 A HA 0.145 4.460 4.320 -0.009 0.000 0.218 258 A C 2.385 180.038 177.584 0.116 0.000 1.169 258 A CA 0.964 53.066 52.037 0.108 0.000 0.635 258 A CB -0.322 18.594 19.000 -0.141 0.000 0.810 258 A HN 0.352 nan 8.150 nan 0.000 0.445 259 L N -0.989 120.317 121.223 0.138 0.000 2.046 259 L HA -0.177 4.157 4.340 -0.009 0.000 0.208 259 L C 2.572 179.548 176.870 0.177 0.000 1.077 259 L CA 1.253 56.241 54.840 0.247 0.000 0.747 259 L CB -0.542 41.629 42.059 0.186 0.000 0.896 259 L HN 0.508 nan 8.230 nan 0.000 0.432 260 L N 0.291 121.570 121.223 0.094 0.000 2.017 260 L HA -0.147 4.188 4.340 -0.009 0.000 0.208 260 L C 2.643 179.544 176.870 0.050 0.000 1.073 260 L CA 2.106 56.970 54.840 0.040 0.000 0.745 260 L CB -0.874 41.206 42.059 0.034 0.000 0.894 260 L HN 0.129 nan 8.230 nan 0.000 0.432 261 A N -0.790 122.093 122.820 0.104 0.000 1.865 261 A HA -0.304 4.011 4.320 -0.009 0.000 0.217 261 A C 2.167 179.811 177.584 0.101 0.000 1.191 261 A CA 2.047 54.148 52.037 0.106 0.000 0.623 261 A CB -1.714 17.380 19.000 0.156 0.000 0.826 261 A HN 0.795 nan 8.150 nan 0.000 0.444 262 W N 1.142 122.393 121.300 -0.081 0.000 2.335 262 W HA -0.178 4.479 4.660 -0.005 0.000 0.311 262 W C 1.684 178.159 176.519 -0.073 0.000 1.213 262 W CA 2.108 59.384 57.345 -0.114 0.000 1.274 262 W CB -0.178 29.209 29.460 -0.121 0.000 1.148 262 W HN 0.138 nan 8.180 nan 0.000 0.498 263 K N 0.025 120.222 120.400 -0.339 0.000 2.280 263 K HA -0.101 4.214 4.320 -0.009 0.000 0.202 263 K C 1.978 178.427 176.600 -0.252 0.000 1.047 263 K CA 1.619 57.612 56.287 -0.491 0.000 0.942 263 K CB -0.675 31.611 32.500 -0.358 0.000 0.739 263 K HN 0.394 nan 8.250 nan 0.000 0.457 264 M N -0.752 118.776 119.600 -0.120 0.000 2.501 264 M HA 0.073 4.547 4.480 -0.009 0.000 0.261 264 M C 0.321 176.612 176.300 -0.014 0.000 1.129 264 M CA 0.271 55.538 55.300 -0.054 0.000 1.126 264 M CB 0.613 33.206 32.600 -0.011 0.000 1.359 264 M HN -0.115 nan 8.290 nan 0.000 0.471 265 A N 0.109 122.930 122.820 0.001 0.000 2.702 265 A HA 0.487 4.801 4.320 -0.009 0.000 0.305 265 A C -2.259 175.358 177.584 0.055 0.000 1.213 265 A CA -1.243 50.832 52.037 0.063 0.000 0.745 265 A CB 0.260 19.341 19.000 0.134 0.000 1.161 265 A HN 0.018 nan 8.150 nan 0.000 0.445 266 P HA -0.233 nan 4.420 nan 0.000 0.218 266 P C 1.665 179.085 177.300 0.200 0.000 1.165 266 P CA 2.512 65.688 63.100 0.127 0.000 0.922 266 P CB 0.315 32.062 31.700 0.078 0.000 0.794 267 G N -1.123 107.750 108.800 0.122 0.000 2.848 267 G HA2 -0.137 3.818 3.960 -0.009 0.000 0.208 267 G HA3 -0.137 3.818 3.960 -0.009 0.000 0.208 267 G C 1.321 176.106 174.900 -0.192 0.000 1.152 267 G CA -0.122 45.029 45.100 0.086 0.000 0.789 267 G HN 0.258 nan 8.290 nan 0.000 0.531 268 L N 0.009 120.882 121.223 -0.584 0.000 2.187 268 L HA -0.036 4.298 4.340 -0.009 0.000 0.213 268 L C 2.871 179.433 176.870 -0.513 0.000 1.100 268 L CA 1.071 55.209 54.840 -1.170 0.000 0.765 268 L CB -0.084 41.461 42.059 -0.857 0.000 0.904 268 L HN 0.150 nan 8.230 nan 0.000 0.437 269 R N -0.195 120.100 120.500 -0.342 0.000 2.159 269 R HA -0.166 4.169 4.340 -0.009 0.000 0.237 269 R C 1.608 177.742 176.300 -0.277 0.000 1.131 269 R CA 1.388 57.255 56.100 -0.389 0.000 0.982 269 R CB -0.461 29.514 30.300 -0.542 0.000 0.868 269 R HN 0.521 nan 8.270 nan 0.000 0.453 270 D N -0.388 119.935 120.400 -0.128 0.000 2.263 270 D HA -0.135 4.500 4.640 -0.009 0.000 0.208 270 D C 1.231 177.488 176.300 -0.072 0.000 0.971 270 D CA 1.198 55.168 54.000 -0.050 0.000 0.867 270 D CB -0.055 40.824 40.800 0.131 0.000 0.929 270 D HN 0.525 nan 8.370 nan 0.000 0.492 271 H N -0.657 118.309 119.070 -0.172 0.000 2.551 271 H HA 0.212 4.762 4.556 -0.009 0.000 0.271 271 H C 0.535 175.756 175.328 -0.179 0.000 0.984 271 H CA -0.215 55.792 56.048 -0.069 0.000 1.164 271 H CB 1.178 31.022 29.762 0.136 0.000 1.437 271 H HN 0.010 nan 8.280 nan 0.000 0.550 272 L N 1.168 122.220 121.223 -0.286 0.000 2.350 272 L HA 0.257 4.592 4.340 -0.009 0.000 0.275 272 L C -0.866 175.637 176.870 -0.612 0.000 1.099 272 L CA -0.220 54.418 54.840 -0.336 0.000 0.808 272 L CB 0.791 42.634 42.059 -0.360 0.000 1.149 272 L HN -0.022 nan 8.230 nan 0.000 0.442 273 F N 1.160 121.060 119.950 -0.083 0.000 2.536 273 F HA 0.485 5.005 4.527 -0.012 0.000 0.322 273 F C 0.289 176.062 175.800 -0.045 0.000 1.144 273 F CA -0.690 57.275 58.000 -0.060 0.000 0.924 273 F CB 1.757 40.741 39.000 -0.027 0.000 1.181 273 F HN 0.418 nan 8.300 nan 0.000 0.438 274 A N 2.113 124.973 122.820 0.067 0.000 2.350 274 A HA 0.494 4.808 4.320 -0.009 0.000 0.293 274 A C 1.309 178.966 177.584 0.122 0.000 1.231 274 A CA 0.281 52.349 52.037 0.052 0.000 0.883 274 A CB 0.050 19.015 19.000 -0.059 0.000 1.133 274 A HN 1.050 nan 8.150 nan 0.000 0.533 275 G N 1.725 110.641 108.800 0.193 0.000 2.418 275 G HA2 0.160 4.115 3.960 -0.009 0.000 0.217 275 G HA3 0.160 4.115 3.960 -0.009 0.000 0.217 275 G C 0.581 175.639 174.900 0.262 0.000 1.158 275 G CA 1.417 46.639 45.100 0.203 0.000 0.771 275 G HN 1.214 nan 8.290 nan 0.000 0.545 276 H N -3.871 115.254 119.070 0.092 0.000 2.902 276 H HA 0.593 5.143 4.556 -0.010 0.000 0.297 276 H C -1.869 173.538 175.328 0.133 0.000 1.406 276 H CA -1.283 54.814 56.048 0.081 0.000 1.134 276 H CB 1.338 31.150 29.762 0.083 0.000 1.833 276 H HN 0.114 nan 8.280 nan 0.000 0.527 277 L N 2.893 124.070 121.223 -0.078 0.000 2.294 277 L HA 0.469 4.804 4.340 -0.009 0.000 0.283 277 L C -0.034 176.812 176.870 -0.040 0.000 1.015 277 L CA -0.116 54.664 54.840 -0.099 0.000 0.831 277 L CB 1.152 43.155 42.059 -0.093 0.000 1.217 277 L HN 0.872 nan 8.230 nan 0.000 0.420 278 S N 4.196 119.908 115.700 0.021 0.000 2.641 278 S HA 0.305 4.770 4.470 -0.009 0.000 0.261 278 S C 1.122 175.749 174.600 0.044 0.000 1.257 278 S CA -0.212 57.980 58.200 -0.012 0.000 0.983 278 S CB 0.658 63.793 63.200 -0.108 0.000 0.990 278 S HN 0.785 nan 8.310 nan 0.000 0.572 279 R N -0.054 120.469 120.500 0.039 0.000 2.189 279 R HA 0.048 4.383 4.340 -0.009 0.000 0.218 279 R C 0.010 176.292 176.300 -0.030 0.000 1.074 279 R CA 0.544 56.652 56.100 0.014 0.000 0.991 279 R CB -0.274 30.040 30.300 0.024 0.000 0.883 279 R HN 0.726 nan 8.270 nan 0.000 0.457 280 E N 1.113 121.277 120.200 -0.060 0.000 2.406 280 E HA -0.003 4.342 4.350 -0.009 0.000 0.258 280 E C -1.902 174.592 176.600 -0.177 0.000 1.043 280 E CA -1.693 54.598 56.400 -0.182 0.000 0.929 280 E CB 1.346 30.872 29.700 -0.290 0.000 0.969 280 E HN 0.068 nan 8.360 nan 0.000 0.462 281 P HA -0.162 nan 4.420 nan 0.000 0.216 281 P C 1.047 178.308 177.300 -0.064 0.000 1.154 281 P CA 1.746 64.785 63.100 -0.102 0.000 0.865 281 P CB 0.180 31.834 31.700 -0.077 0.000 0.789 282 G N -1.536 107.131 108.800 -0.223 0.000 2.470 282 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.220 282 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.220 282 G C 1.520 176.594 174.900 0.290 0.000 1.121 282 G CA 0.655 45.752 45.100 -0.004 0.000 0.766 282 G HN 0.304 nan 8.290 nan 0.000 0.553 283 H N 0.946 120.048 119.070 0.054 0.000 2.352 283 H HA 0.051 4.602 4.556 -0.008 0.000 0.299 283 H C 2.702 178.062 175.328 0.053 0.000 1.097 283 H CA 1.360 57.511 56.048 0.172 0.000 1.311 283 H CB -0.096 29.696 29.762 0.050 0.000 1.377 283 H HN 0.279 nan 8.280 nan 0.000 0.504 284 R N -0.809 119.677 120.500 -0.022 0.000 2.091 284 R HA -0.151 4.184 4.340 -0.009 0.000 0.238 284 R C 2.333 178.535 176.300 -0.164 0.000 1.136 284 R CA 1.511 57.501 56.100 -0.183 0.000 0.959 284 R CB -0.310 29.838 30.300 -0.254 0.000 0.856 284 R HN 0.556 nan 8.270 nan 0.000 0.437 285 H N 0.639 119.724 119.070 0.025 0.000 2.353 285 H HA -0.125 4.432 4.556 0.001 0.000 0.300 285 H C 2.153 177.510 175.328 0.047 0.000 1.090 285 H CA 1.534 57.608 56.048 0.044 0.000 1.327 285 H CB -0.006 29.806 29.762 0.084 0.000 1.383 285 H HN 0.390 nan 8.280 nan 0.000 0.508 286 Q N 0.283 120.209 119.800 0.209 0.000 2.050 286 Q HA -0.084 4.251 4.340 -0.009 0.000 0.202 286 Q C 2.671 178.657 176.000 -0.023 0.000 0.980 286 Q CA 1.001 56.884 55.803 0.134 0.000 0.840 286 Q CB -0.033 28.832 28.738 0.212 0.000 0.898 286 Q HN 0.386 nan 8.270 nan 0.000 0.424 287 L N 0.604 121.751 121.223 -0.125 0.000 2.141 287 L HA -0.173 4.161 4.340 -0.009 0.000 0.209 287 L C 2.132 178.896 176.870 -0.176 0.000 1.094 287 L CA 1.084 55.797 54.840 -0.213 0.000 0.763 287 L CB -0.452 41.419 42.059 -0.313 0.000 0.908 287 L HN 0.287 nan 8.230 nan 0.000 0.437 288 E N 0.468 120.595 120.200 -0.122 0.000 2.072 288 E HA -0.175 4.170 4.350 -0.009 0.000 0.191 288 E C 2.327 178.879 176.600 -0.080 0.000 0.985 288 E CA 1.137 57.481 56.400 -0.094 0.000 0.801 288 E CB -0.117 29.548 29.700 -0.058 0.000 0.750 288 E HN 0.489 nan 8.360 nan 0.000 0.452 289 A N 1.062 123.855 122.820 -0.044 0.000 1.968 289 A HA -0.074 4.241 4.320 -0.009 0.000 0.217 289 A C 2.102 179.498 177.584 -0.313 0.000 1.169 289 A CA 0.792 52.813 52.037 -0.027 0.000 0.638 289 A CB -0.366 18.723 19.000 0.148 0.000 0.812 289 A HN 0.120 nan 8.150 nan 0.000 0.446 290 L N -1.109 119.873 121.223 -0.402 0.000 2.492 290 L HA 0.129 4.464 4.340 -0.009 0.000 0.223 290 L C 1.618 178.213 176.870 -0.458 0.000 1.132 290 L CA 0.532 54.988 54.840 -0.640 0.000 0.850 290 L CB -0.319 41.445 42.059 -0.491 0.000 0.966 290 L HN 0.568 nan 8.230 nan 0.000 0.454 291 G N 1.114 109.736 108.800 -0.296 0.000 2.246 291 G HA2 -0.273 3.681 3.960 -0.009 0.000 0.273 291 G HA3 -0.273 3.681 3.960 -0.009 0.000 0.273 291 G C -0.123 174.647 174.900 -0.217 0.000 1.055 291 G CA 0.022 44.991 45.100 -0.218 0.000 0.851 291 G HN 0.249 nan 8.290 nan 0.000 0.500 292 L N -0.899 120.187 121.223 -0.228 0.000 2.346 292 L HA 0.656 4.991 4.340 -0.009 0.000 0.274 292 L C 0.714 177.468 176.870 -0.193 0.000 1.007 292 L CA -1.155 53.556 54.840 -0.216 0.000 0.818 292 L CB 1.937 43.852 42.059 -0.239 0.000 1.284 292 L HN 0.212 nan 8.230 nan 0.000 0.424 293 R N 2.989 123.382 120.500 -0.178 0.000 2.265 293 R HA 0.449 4.784 4.340 -0.009 0.000 0.319 293 R C -2.531 173.664 176.300 -0.176 0.000 1.006 293 R CA -1.552 54.421 56.100 -0.211 0.000 0.880 293 R CB 1.392 31.515 30.300 -0.296 0.000 1.077 293 R HN 0.251 nan 8.270 nan 0.000 0.454 294 P HA 0.027 nan 4.420 nan 0.000 0.271 294 P C 0.170 177.423 177.300 -0.077 0.000 1.216 294 P CA -0.023 63.016 63.100 -0.102 0.000 0.771 294 P CB 0.727 32.361 31.700 -0.111 0.000 0.864 295 L N 1.881 123.101 121.223 -0.006 0.000 2.179 295 L HA 0.054 4.389 4.340 -0.009 0.000 0.208 295 L C 0.808 177.685 176.870 0.010 0.000 1.096 295 L CA 1.048 55.890 54.840 0.003 0.000 0.779 295 L CB -0.213 41.868 42.059 0.036 0.000 0.922 295 L HN 0.328 nan 8.230 nan 0.000 0.443 296 L N -1.123 120.128 121.223 0.047 0.000 2.354 296 L HA 0.452 4.787 4.340 -0.009 0.000 0.264 296 L C -1.062 175.859 176.870 0.085 0.000 1.008 296 L CA -0.589 54.285 54.840 0.056 0.000 0.819 296 L CB 2.323 44.417 42.059 0.059 0.000 1.339 296 L HN -0.234 nan 8.230 nan 0.000 0.420 297 D N 2.573 123.009 120.400 0.059 0.000 2.381 297 D HA 0.304 4.938 4.640 -0.009 0.000 0.245 297 D C -0.529 175.807 176.300 0.059 0.000 1.297 297 D CA -0.134 53.904 54.000 0.063 0.000 0.931 297 D CB 1.155 41.966 40.800 0.018 0.000 1.334 297 D HN 0.399 nan 8.370 nan 0.000 0.535 298 L N 2.172 123.449 121.223 0.090 0.000 3.066 298 L HA 0.230 4.565 4.340 -0.009 0.000 0.265 298 L C 0.511 177.427 176.870 0.078 0.000 1.232 298 L CA -0.229 54.648 54.840 0.061 0.000 1.031 298 L CB 0.116 42.194 42.059 0.032 0.000 1.379 298 L HN 0.254 nan 8.230 nan 0.000 0.563 299 D N 1.058 121.512 120.400 0.091 0.000 2.772 299 D HA -0.205 4.430 4.640 -0.009 0.000 0.233 299 D C -0.112 176.253 176.300 0.108 0.000 1.143 299 D CA 0.649 54.698 54.000 0.083 0.000 0.700 299 D CB -0.782 40.050 40.800 0.053 0.000 1.076 299 D HN 0.238 nan 8.370 nan 0.000 0.430 300 L N -0.726 120.600 121.223 0.171 0.000 2.417 300 L HA 0.524 4.859 4.340 -0.009 0.000 0.268 300 L C 1.359 178.339 176.870 0.184 0.000 1.158 300 L CA 0.310 55.260 54.840 0.183 0.000 0.819 300 L CB 1.130 43.309 42.059 0.202 0.000 1.112 300 L HN 0.223 nan 8.230 nan 0.000 0.458 301 A N 2.365 125.270 122.820 0.142 0.000 2.579 301 A HA 0.272 4.586 4.320 -0.009 0.000 0.254 301 A C 0.350 177.997 177.584 0.104 0.000 0.873 301 A CA -0.251 51.853 52.037 0.112 0.000 1.106 301 A CB 0.260 19.306 19.000 0.077 0.000 1.222 301 A HN 0.614 nan 8.150 nan 0.000 0.470 302 L N -0.497 120.795 121.223 0.115 0.000 2.347 302 L HA 0.631 4.966 4.340 -0.009 0.000 0.196 302 L C 1.284 178.205 176.870 0.084 0.000 1.072 302 L CA 2.278 57.169 54.840 0.085 0.000 0.817 302 L CB -0.327 41.773 42.059 0.069 0.000 1.029 302 L HN 1.144 nan 8.230 nan 0.000 0.478 303 G N -0.639 108.221 108.800 0.100 0.000 2.466 303 G HA2 -0.236 3.719 3.960 -0.009 0.000 0.218 303 G HA3 -0.236 3.719 3.960 -0.009 0.000 0.218 303 G C 0.278 175.211 174.900 0.055 0.000 1.237 303 G CA 0.036 45.190 45.100 0.089 0.000 0.954 303 G HN 0.383 nan 8.290 nan 0.000 0.580 304 E N -1.499 118.721 120.200 0.033 0.000 3.916 304 E HA -0.239 4.106 4.350 -0.009 0.000 0.331 304 E C 1.584 178.131 176.600 -0.088 0.000 0.729 304 E CA 2.137 58.506 56.400 -0.053 0.000 1.222 304 E CB -1.502 28.172 29.700 -0.044 0.000 1.633 304 E HN 2.733 nan 8.360 nan 0.000 0.437 305 G N -0.776 108.022 108.800 -0.003 0.000 2.157 305 G HA2 -0.373 3.582 3.960 -0.009 0.000 0.239 305 G HA3 -0.373 3.582 3.960 -0.009 0.000 0.239 305 G C 0.797 175.724 174.900 0.046 0.000 0.982 305 G CA 1.242 46.355 45.100 0.022 0.000 0.650 305 G HN 0.568 nan 8.290 nan 0.000 0.527 306 T N -1.588 113.001 114.554 0.058 0.000 2.684 306 T HA 0.017 4.361 4.350 -0.009 0.000 0.267 306 T C 2.551 177.296 174.700 0.075 0.000 1.036 306 T CA 2.127 64.331 62.100 0.173 0.000 1.148 306 T CB -0.865 68.134 68.868 0.219 0.000 0.863 306 T HN 1.295 nan 8.240 nan 0.000 0.436 307 G N 1.257 109.963 108.800 -0.156 0.000 2.422 307 G HA2 0.070 4.025 3.960 -0.009 0.000 0.218 307 G HA3 0.070 4.025 3.960 -0.009 0.000 0.218 307 G C 1.905 176.714 174.900 -0.152 0.000 1.146 307 G CA 0.901 45.667 45.100 -0.556 0.000 0.769 307 G HN 0.776 nan 8.290 nan 0.000 0.547 308 A N 0.114 122.952 122.820 0.031 0.000 1.898 308 A HA 0.127 4.441 4.320 -0.009 0.000 0.216 308 A C 2.578 180.194 177.584 0.053 0.000 1.181 308 A CA 1.721 53.818 52.037 0.099 0.000 0.620 308 A CB -0.540 18.549 19.000 0.148 0.000 0.819 308 A HN 0.245 nan 8.150 nan 0.000 0.442 309 V N 0.100 120.043 119.914 0.048 0.000 2.427 309 V HA -0.210 3.905 4.120 -0.009 0.000 0.248 309 V C 2.476 178.566 176.094 -0.007 0.000 1.051 309 V CA 1.683 64.009 62.300 0.044 0.000 1.048 309 V CB -0.755 31.122 31.823 0.089 0.000 0.666 309 V HN 0.547 nan 8.190 nan 0.000 0.456 310 L N 0.195 121.379 121.223 -0.066 0.000 2.191 310 L HA -0.118 4.217 4.340 -0.009 0.000 0.212 310 L C 2.450 179.252 176.870 -0.113 0.000 1.103 310 L CA 1.369 56.101 54.840 -0.179 0.000 0.769 310 L CB -0.525 41.345 42.059 -0.315 0.000 0.908 310 L HN 0.372 nan 8.230 nan 0.000 0.438 311 A N -1.083 121.702 122.820 -0.059 0.000 2.178 311 A HA -0.013 4.302 4.320 -0.009 0.000 0.211 311 A C 2.226 179.787 177.584 -0.038 0.000 1.157 311 A CA 0.279 52.296 52.037 -0.033 0.000 0.780 311 A CB -0.228 18.779 19.000 0.013 0.000 0.828 311 A HN 0.273 nan 8.150 nan 0.000 0.476 312 M N -0.156 119.424 119.600 -0.033 0.000 2.080 312 M HA -0.125 4.349 4.480 -0.009 0.000 0.260 312 M C -0.601 175.666 176.300 -0.055 0.000 1.068 312 M CA 1.967 57.243 55.300 -0.040 0.000 1.109 312 M CB -1.369 31.221 32.600 -0.018 0.000 1.342 312 M HN 0.140 nan 8.290 nan 0.000 0.405 313 P HA -0.153 nan 4.420 nan 0.000 0.216 313 P C 1.510 178.776 177.300 -0.056 0.000 1.150 313 P CA 1.245 64.313 63.100 -0.053 0.000 0.843 313 P CB -0.145 31.522 31.700 -0.054 0.000 0.787 314 L N -1.639 119.551 121.223 -0.056 0.000 2.046 314 L HA -0.165 4.170 4.340 -0.009 0.000 0.208 314 L C 2.409 179.238 176.870 -0.070 0.000 1.077 314 L CA 1.381 56.191 54.840 -0.050 0.000 0.747 314 L CB -0.994 41.043 42.059 -0.036 0.000 0.896 314 L HN -0.000 nan 8.230 nan 0.000 0.432 315 L N -0.645 120.516 121.223 -0.103 0.000 2.083 315 L HA -0.194 4.140 4.340 -0.009 0.000 0.209 315 L C 2.843 179.631 176.870 -0.137 0.000 1.083 315 L CA 1.210 55.946 54.840 -0.173 0.000 0.752 315 L CB -0.506 41.402 42.059 -0.252 0.000 0.899 315 L HN 0.234 nan 8.230 nan 0.000 0.433 316 R N -0.072 120.369 120.500 -0.098 0.000 2.092 316 R HA -0.080 4.255 4.340 -0.009 0.000 0.231 316 R C 2.441 178.703 176.300 -0.063 0.000 1.119 316 R CA 1.214 57.268 56.100 -0.078 0.000 0.970 316 R CB -0.439 29.822 30.300 -0.065 0.000 0.864 316 R HN 0.335 nan 8.270 nan 0.000 0.440 317 A N 1.441 124.227 122.820 -0.056 0.000 1.898 317 A HA -0.065 4.249 4.320 -0.009 0.000 0.216 317 A C 2.382 179.949 177.584 -0.029 0.000 1.181 317 A CA 1.564 53.577 52.037 -0.041 0.000 0.620 317 A CB -0.511 18.468 19.000 -0.035 0.000 0.819 317 A HN 0.371 nan 8.150 nan 0.000 0.442 318 A N -0.075 122.722 122.820 -0.039 0.000 1.933 318 A HA 0.179 4.494 4.320 -0.009 0.000 0.218 318 A C 2.470 180.045 177.584 -0.015 0.000 1.175 318 A CA 1.928 53.949 52.037 -0.027 0.000 0.628 318 A CB -0.969 18.005 19.000 -0.044 0.000 0.814 318 A HN 1.069 nan 8.150 nan 0.000 0.444 319 A N -0.584 122.218 122.820 -0.029 0.000 1.978 319 A HA -0.151 4.163 4.320 -0.009 0.000 0.220 319 A C 2.085 179.742 177.584 0.122 0.000 1.170 319 A CA 1.422 53.467 52.037 0.013 0.000 0.636 319 A CB -0.371 18.620 19.000 -0.016 0.000 0.810 319 A HN 0.362 nan 8.150 nan 0.000 0.448 320 R N -0.433 120.113 120.500 0.075 0.000 2.236 320 R HA 0.167 4.501 4.340 -0.009 0.000 0.208 320 R C 1.735 178.125 176.300 0.150 0.000 1.036 320 R CA 0.423 56.598 56.100 0.125 0.000 1.001 320 R CB -0.771 29.512 30.300 -0.030 0.000 0.896 320 R HN 0.661 nan 8.270 nan 0.000 0.464 321 I N 0.811 121.425 120.570 0.073 0.000 2.151 321 I HA -0.312 3.852 4.170 -0.009 0.000 0.243 321 I C 1.869 178.000 176.117 0.023 0.000 1.080 321 I CA 1.472 62.792 61.300 0.034 0.000 1.339 321 I CB -0.270 37.736 38.000 0.010 0.000 1.039 321 I HN 0.071 nan 8.210 nan 0.000 0.409 322 L N -0.267 120.959 121.223 0.005 0.000 2.551 322 L HA -0.141 4.194 4.340 -0.009 0.000 0.228 322 L C 2.099 178.884 176.870 -0.142 0.000 1.153 322 L CA 0.522 55.316 54.840 -0.078 0.000 0.851 322 L CB -0.616 41.371 42.059 -0.120 0.000 0.959 322 L HN 0.359 nan 8.230 nan 0.000 0.451 323 H N -1.167 117.886 119.070 -0.029 0.000 2.551 323 H HA 0.143 4.694 4.556 -0.010 0.000 0.266 323 H C 1.046 176.353 175.328 -0.035 0.000 0.977 323 H CA 0.019 56.050 56.048 -0.028 0.000 1.163 323 H CB 0.190 29.936 29.762 -0.027 0.000 1.381 323 H HN 0.314 nan 8.280 nan 0.000 0.581 324 M N 0.420 120.047 119.600 0.045 0.000 2.207 324 M HA 0.208 4.682 4.480 -0.009 0.000 0.311 324 M C 0.766 177.043 176.300 -0.038 0.000 1.127 324 M CA -0.189 55.105 55.300 -0.009 0.000 1.181 324 M CB 0.664 33.239 32.600 -0.043 0.000 1.409 324 M HN 0.064 nan 8.290 nan 0.000 0.461 325 A N 1.082 123.864 122.820 -0.063 0.000 2.322 325 A HA 0.506 4.820 4.320 -0.009 0.000 0.269 325 A C 0.219 177.730 177.584 -0.122 0.000 1.094 325 A CA -0.582 51.412 52.037 -0.072 0.000 0.807 325 A CB 0.138 19.098 19.000 -0.068 0.000 1.047 325 A HN 0.834 nan 8.150 nan 0.000 0.487 326 T N -1.442 113.062 114.554 -0.084 0.000 2.824 326 T HA 0.463 4.808 4.350 -0.009 0.000 0.277 326 T C 0.725 175.369 174.700 -0.095 0.000 0.975 326 T CA -0.147 61.906 62.100 -0.078 0.000 0.966 326 T CB 0.152 69.034 68.868 0.023 0.000 1.054 326 T HN 0.326 nan 8.240 nan 0.000 0.533 327 F N 0.703 120.651 119.950 -0.002 0.000 2.126 327 F HA -0.089 4.432 4.527 -0.010 0.000 0.299 327 F C 2.988 178.787 175.800 -0.001 0.000 1.096 327 F CA 1.363 59.362 58.000 -0.002 0.000 1.255 327 F CB -0.455 38.544 39.000 -0.003 0.000 0.997 327 F HN 0.452 nan 8.300 nan 0.000 0.479 328 Q N 0.402 120.312 119.800 0.183 0.000 2.046 328 Q HA -0.177 4.157 4.340 -0.009 0.000 0.200 328 Q C 2.132 178.167 176.000 0.057 0.000 0.975 328 Q CA 1.493 57.356 55.803 0.100 0.000 0.836 328 Q CB -0.611 28.172 28.738 0.075 0.000 0.896 328 Q HN 0.537 nan 8.270 nan 0.000 0.428 329 E N 0.282 120.504 120.200 0.037 0.000 2.204 329 E HA -0.107 4.237 4.350 -0.009 0.000 0.195 329 E C 1.393 177.995 176.600 0.004 0.000 0.990 329 E CA 0.987 57.394 56.400 0.013 0.000 0.821 329 E CB 0.048 29.747 29.700 -0.002 0.000 0.750 329 E HN 0.275 nan 8.360 nan 0.000 0.477 330 A N -0.010 122.809 122.820 -0.002 0.000 2.303 330 A HA 0.365 4.680 4.320 -0.009 0.000 0.217 330 A C 1.566 179.159 177.584 0.016 0.000 1.205 330 A CA 0.524 52.554 52.037 -0.012 0.000 0.875 330 A CB 0.149 19.114 19.000 -0.058 0.000 0.910 330 A HN 0.257 nan 8.150 nan 0.000 0.501 331 G N -0.584 108.242 108.800 0.043 0.000 2.221 331 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.265 331 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.265 331 G C 0.006 174.951 174.900 0.075 0.000 1.041 331 G CA 0.322 45.454 45.100 0.053 0.000 0.807 331 G HN 0.845 nan 8.290 nan 0.000 0.502 332 V N 0.850 120.839 119.914 0.126 0.000 2.394 332 V HA 0.556 4.671 4.120 -0.009 0.000 0.282 332 V C 0.966 177.234 176.094 0.289 0.000 1.031 332 V CA -0.318 62.095 62.300 0.189 0.000 0.881 332 V CB 1.700 33.628 31.823 0.176 0.000 0.982 332 V HN 0.409 nan 8.190 nan 0.000 0.451 333 S N 4.044 119.842 115.700 0.164 0.000 2.562 333 S HA 0.204 4.669 4.470 -0.009 0.000 0.281 333 S C 1.003 175.592 174.600 -0.019 0.000 1.333 333 S CA -0.326 57.912 58.200 0.063 0.000 1.052 333 S CB 0.620 63.835 63.200 0.024 0.000 0.884 333 S HN 0.698 nan 8.310 nan 0.000 0.506 334 R N 0.735 121.067 120.500 -0.280 0.000 2.393 334 R HA 0.304 4.639 4.340 -0.009 0.000 0.244 334 R C 0.779 176.876 176.300 -0.338 0.000 0.920 334 R CA 0.255 55.950 56.100 -0.675 0.000 1.076 334 R CB -0.015 29.700 30.300 -0.974 0.000 1.119 334 R HN 0.916 nan 8.270 nan 0.000 0.524 335 G N 0.000 108.699 108.800 -0.168 0.000 5.446 335 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 335 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 335 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 335 G HN 0.000 nan 8.290 nan 0.000 0.925