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 1i09_1_A DATA FIRST_RESID 25 DATA SEQUENCE SMKVSRDKDG SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK DATA SEQUENCE LCDSGELVAI KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXXXXX DATA SEQUENCE XXYLNLVLDY VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS DATA SEQUENCE FGICHRDIKP QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA DATA SEQUENCE PELIFGATDY TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG DATA SEQUENCE TPTREQIREM NXXXXXXXXX XXXXXXWTKV FRPRTPPEAI ALCSRLLEYT DATA SEQUENCE PTARLTPLEA CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA DATA SEQUENCE TILIPPHARI 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.543 174.600 -0.096 0.000 1.055 25 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 25 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 26 M N 0.472 120.016 119.600 -0.093 0.000 2.336 26 M HA 0.709 5.189 4.480 0.001 0.000 0.342 26 M C -1.318 174.910 176.300 -0.120 0.000 1.128 26 M CA -0.506 54.701 55.300 -0.155 0.000 1.016 26 M CB 1.503 33.997 32.600 -0.177 0.000 1.665 26 M HN 0.559 nan 8.290 nan 0.000 0.445 27 K N 2.539 122.852 120.400 -0.145 0.000 2.292 27 K HA 0.580 4.901 4.320 0.001 0.000 0.257 27 K C -1.418 175.094 176.600 -0.146 0.000 0.940 27 K CA -0.900 55.315 56.287 -0.120 0.000 0.811 27 K CB 3.011 35.447 32.500 -0.107 0.000 1.120 27 K HN 0.647 nan 8.250 nan 0.000 0.428 28 V N 2.319 122.160 119.914 -0.121 0.000 2.266 28 V HA 0.450 4.571 4.120 0.001 0.000 0.271 28 V C -0.333 175.700 176.094 -0.102 0.000 1.032 28 V CA -0.046 62.174 62.300 -0.133 0.000 0.806 28 V CB 0.387 32.139 31.823 -0.118 0.000 1.052 28 V HN 0.969 nan 8.190 nan 0.000 0.449 29 S N 6.314 121.951 115.700 -0.105 0.000 2.730 29 S HA 0.835 5.306 4.470 0.001 0.000 0.284 29 S C 0.262 174.818 174.600 -0.074 0.000 1.153 29 S CA -0.878 57.274 58.200 -0.079 0.000 0.995 29 S CB 0.927 nan 63.200 nan 0.000 1.058 29 S HN 0.714 nan 8.310 nan 0.000 0.552 30 R N 0.988 121.455 120.500 -0.055 0.000 2.629 30 R HA 0.532 4.872 4.340 0.001 0.000 0.275 30 R C -0.896 175.382 176.300 -0.037 0.000 1.719 30 R CA -0.150 55.923 56.100 -0.046 0.000 1.472 30 R CB 0.202 30.480 30.300 -0.037 0.000 1.237 30 R HN 0.828 nan 8.270 nan 0.000 0.589 31 D N -0.118 120.259 120.400 -0.038 0.000 2.585 31 D HA 0.603 5.243 4.640 0.001 0.000 0.254 31 D C 0.052 176.336 176.300 -0.026 0.000 1.067 31 D CA -0.105 53.877 54.000 -0.030 0.000 1.090 31 D CB 1.068 nan 40.800 nan 0.000 1.408 31 D HN 0.411 nan 8.370 nan 0.000 0.554 32 K N -1.476 118.912 120.400 -0.020 0.000 3.851 32 K HA 0.444 4.765 4.320 0.001 0.000 0.284 32 K C 0.558 177.150 176.600 -0.012 0.000 1.048 32 K CA 1.572 57.850 56.287 -0.016 0.000 0.862 32 K CB -2.694 nan 32.500 nan 0.000 1.439 32 K HN 2.656 nan 8.250 nan 0.000 0.446 33 D N -1.569 118.825 120.400 -0.010 0.000 3.908 33 D HA 0.460 5.101 4.640 0.001 0.000 0.237 33 D C 1.704 177.999 176.300 -0.008 0.000 1.091 33 D CA 1.620 55.616 54.000 -0.007 0.000 1.147 33 D CB -1.841 nan 40.800 nan 0.000 0.857 33 D HN 2.493 nan 8.370 nan 0.000 0.410 34 G N 0.019 108.813 108.800 -0.009 0.000 2.130 34 G HA2 0.487 4.447 3.960 0.001 0.000 0.234 34 G HA3 0.487 4.447 3.960 0.001 0.000 0.234 34 G C 0.515 175.410 174.900 -0.009 0.000 0.562 34 G CA 1.765 46.860 45.100 -0.009 0.000 1.039 34 G HN 2.479 nan 8.290 nan 0.000 0.378 35 S N 1.477 117.168 115.700 -0.015 0.000 2.592 35 S HA 0.698 5.168 4.470 0.001 0.000 0.275 35 S C -0.102 174.480 174.600 -0.030 0.000 1.169 35 S CA -0.331 57.860 58.200 -0.016 0.000 0.958 35 S CB 1.053 nan 63.200 nan 0.000 1.095 35 S HN 0.833 nan 8.310 nan 0.000 0.471 36 K N 2.524 122.904 120.400 -0.032 0.000 2.379 36 K HA 0.557 4.878 4.320 0.001 0.000 0.284 36 K C -0.998 175.549 176.600 -0.089 0.000 1.044 36 K CA -0.176 56.078 56.287 -0.054 0.000 0.974 36 K CB 0.443 32.916 32.500 -0.045 0.000 0.962 36 K HN 0.416 nan 8.250 nan 0.000 0.474 37 V N 4.080 123.922 119.914 -0.120 0.000 2.448 37 V HA 0.235 4.355 4.120 0.001 0.000 0.295 37 V C -0.493 175.443 176.094 -0.265 0.000 1.025 37 V CA -0.754 61.438 62.300 -0.180 0.000 0.859 37 V CB 1.936 33.678 31.823 -0.135 0.000 0.988 37 V HN 0.857 nan 8.190 nan 0.000 0.431 38 T N 3.498 117.773 114.554 -0.465 0.000 2.758 38 T HA 0.498 4.849 4.350 0.001 0.000 0.285 38 T C -0.038 174.339 174.700 -0.538 0.000 0.981 38 T CA -0.289 61.466 62.100 -0.575 0.000 0.965 38 T CB 1.161 69.461 68.868 -0.947 0.000 0.927 38 T HN 0.679 nan 8.240 nan 0.000 0.448 39 T N 2.859 117.205 114.554 -0.347 0.000 2.829 39 T HA 0.751 5.102 4.350 0.001 0.000 0.280 39 T C -0.843 173.681 174.700 -0.293 0.000 0.999 39 T CA -0.587 61.346 62.100 -0.278 0.000 0.983 39 T CB 1.800 70.549 68.868 -0.198 0.000 0.968 39 T HN 0.470 nan 8.240 nan 0.000 0.446 40 V N 2.635 122.354 119.914 -0.326 0.000 3.216 40 V HA 0.661 4.781 4.120 0.001 0.000 0.302 40 V C -1.652 174.230 176.094 -0.353 0.000 1.286 40 V CA -0.679 61.378 62.300 -0.405 0.000 1.048 40 V CB 2.465 33.824 31.823 -0.773 0.000 1.081 40 V HN 0.666 nan 8.190 nan 0.000 0.442 41 V N 4.442 124.177 119.914 -0.298 0.000 2.328 41 V HA 0.878 4.999 4.120 0.001 0.000 0.278 41 V C 0.496 176.463 176.094 -0.211 0.000 1.021 41 V CA 0.415 62.582 62.300 -0.221 0.000 0.838 41 V CB 0.649 32.390 31.823 -0.137 0.000 0.999 41 V HN 1.194 nan 8.190 nan 0.000 0.447 42 A N 4.115 126.796 122.820 -0.232 0.000 2.392 42 A HA 0.949 5.269 4.320 0.001 0.000 0.283 42 A C -0.008 177.444 177.584 -0.220 0.000 1.197 42 A CA -0.631 51.306 52.037 -0.167 0.000 0.895 42 A CB 1.513 20.493 19.000 -0.033 0.000 1.400 42 A HN 0.602 nan 8.150 nan 0.000 0.461 43 T N 2.239 116.552 114.554 -0.402 0.000 2.797 43 T HA 0.560 4.911 4.350 0.001 0.000 0.279 43 T C -2.743 171.833 174.700 -0.206 0.000 0.991 43 T CA -0.966 60.868 62.100 -0.442 0.000 0.979 43 T CB 1.310 69.635 68.868 -0.906 0.000 0.943 43 T HN 0.362 nan 8.240 nan 0.000 0.444 44 P HA 0.058 nan 4.420 nan 0.000 0.264 44 P C 1.156 178.550 177.300 0.157 0.000 1.179 44 P CA 0.173 63.357 63.100 0.140 0.000 0.763 44 P CB 0.396 32.155 31.700 0.098 0.000 0.806 45 G N 1.401 110.264 108.800 0.105 0.000 2.421 45 G HA2 -0.015 3.945 3.960 0.001 0.000 0.216 45 G HA3 -0.015 3.945 3.960 0.001 0.000 0.216 45 G C 0.605 175.581 174.900 0.128 0.000 1.171 45 G CA 1.103 46.307 45.100 0.173 0.000 0.775 45 G HN 0.773 nan 8.290 nan 0.000 0.543 46 Q N -1.398 118.438 119.800 0.059 0.000 2.416 46 Q HA 0.707 5.047 4.340 0.001 0.000 0.279 46 Q C 0.266 176.296 176.000 0.050 0.000 1.101 46 Q CA 0.087 55.918 55.803 0.047 0.000 0.830 46 Q CB 1.435 30.185 28.738 0.021 0.000 1.402 46 Q HN 2.066 nan 8.270 nan 0.000 0.445 47 G N 0.008 108.836 108.800 0.046 0.000 2.566 47 G HA2 0.172 4.132 3.960 0.001 0.000 0.599 47 G HA3 0.172 4.132 3.960 0.001 0.000 0.599 47 G C -2.625 172.306 174.900 0.052 0.000 1.292 47 G CA -0.317 44.809 45.100 0.043 0.000 0.922 47 G HN 1.063 nan 8.290 nan 0.000 0.514 48 P HA 0.378 nan 4.420 nan 0.000 0.279 48 P C -0.660 176.669 177.300 0.048 0.000 1.239 48 P CA -0.520 62.606 63.100 0.044 0.000 0.789 48 P CB 0.798 32.518 31.700 0.033 0.000 0.933 49 D N 3.312 123.744 120.400 0.053 0.000 2.383 49 D HA -0.042 4.599 4.640 0.001 0.000 0.275 49 D C -0.366 175.949 176.300 0.025 0.000 1.344 49 D CA 0.380 54.407 54.000 0.045 0.000 0.984 49 D CB -0.005 40.829 40.800 0.057 0.000 1.104 49 D HN 0.115 nan 8.370 nan 0.000 0.524 50 R N 5.107 125.617 120.500 0.016 0.000 2.734 50 R HA 0.248 4.588 4.340 0.001 0.000 0.268 50 R C -2.296 174.001 176.300 -0.005 0.000 1.785 50 R CA -1.530 54.575 56.100 0.009 0.000 1.461 50 R CB 1.208 31.519 30.300 0.019 0.000 1.308 50 R HN 0.380 nan 8.270 nan 0.000 0.586 51 P HA -0.153 nan 4.420 nan 0.000 0.272 51 P C -0.580 176.682 177.300 -0.063 0.000 1.194 51 P CA 0.763 63.827 63.100 -0.060 0.000 0.777 51 P CB 0.763 32.430 31.700 -0.056 0.000 0.814 52 Q N -0.552 119.180 119.800 -0.113 0.000 2.534 52 Q HA 0.384 4.725 4.340 0.001 0.000 0.290 52 Q C -0.843 175.039 176.000 -0.197 0.000 0.991 52 Q CA -0.939 54.785 55.803 -0.132 0.000 0.783 52 Q CB 1.531 30.198 28.738 -0.119 0.000 1.470 52 Q HN 0.398 nan 8.270 nan 0.000 0.406 53 E N 1.427 121.526 120.200 -0.167 0.000 2.105 53 E HA 0.321 4.671 4.350 0.001 0.000 0.285 53 E C -0.907 175.563 176.600 -0.217 0.000 1.055 53 E CA -0.230 56.063 56.400 -0.178 0.000 0.843 53 E CB 1.582 31.208 29.700 -0.123 0.000 1.067 53 E HN 0.224 nan 8.360 nan 0.000 0.398 54 V N 3.056 122.808 119.914 -0.270 0.000 2.409 54 V HA 0.211 4.331 4.120 0.001 0.000 0.291 54 V C 0.033 176.048 176.094 -0.131 0.000 1.020 54 V CA -0.647 61.505 62.300 -0.248 0.000 0.848 54 V CB 1.558 33.135 31.823 -0.410 0.000 0.990 54 V HN 0.640 nan 8.190 nan 0.000 0.430 55 S N 5.532 121.193 115.700 -0.064 0.000 2.552 55 S HA 0.833 5.304 4.470 0.001 0.000 0.314 55 S C -0.985 173.637 174.600 0.037 0.000 1.099 55 S CA -0.630 57.520 58.200 -0.082 0.000 1.070 55 S CB 1.230 64.370 63.200 -0.099 0.000 0.998 55 S HN 0.808 nan 8.310 nan 0.000 0.474 56 Y N -0.273 119.995 120.300 -0.052 0.000 2.605 56 Y HA 0.909 5.459 4.550 0.001 0.000 0.343 56 Y C -0.137 175.748 175.900 -0.025 0.000 1.036 56 Y CA -0.950 57.137 58.100 -0.022 0.000 1.065 56 Y CB 1.343 39.805 38.460 0.003 0.000 1.288 56 Y HN 0.694 nan 8.280 nan 0.000 0.481 57 T N -0.556 114.120 114.554 0.203 0.000 2.778 57 T HA 0.416 4.766 4.350 0.001 0.000 0.293 57 T C -1.534 173.256 174.700 0.150 0.000 1.144 57 T CA -0.159 61.998 62.100 0.095 0.000 1.010 57 T CB 0.744 69.624 68.868 0.020 0.000 1.325 57 T HN 0.853 nan 8.240 nan 0.000 0.515 58 D N 1.121 121.573 120.400 0.088 0.000 2.716 58 D HA -0.112 4.528 4.640 0.001 0.000 0.239 58 D C 0.116 176.475 176.300 0.099 0.000 1.125 58 D CA 1.396 55.440 54.000 0.072 0.000 0.681 58 D CB -1.982 38.845 40.800 0.045 0.000 1.070 58 D HN 0.828 nan 8.370 nan 0.000 0.432 59 T N -1.160 113.484 114.554 0.149 0.000 2.752 59 T HA 0.437 4.787 4.350 0.001 0.000 0.295 59 T C 0.296 175.091 174.700 0.158 0.000 0.923 59 T CA -0.509 61.696 62.100 0.176 0.000 1.112 59 T CB 1.068 70.078 68.868 0.236 0.000 0.884 59 T HN 0.331 nan 8.240 nan 0.000 0.525 60 K N 2.164 122.654 120.400 0.150 0.000 2.471 60 K HA 0.518 4.838 4.320 0.001 0.000 0.252 60 K C -0.616 176.066 176.600 0.137 0.000 0.938 60 K CA -1.187 55.176 56.287 0.128 0.000 0.796 60 K CB 1.913 34.448 32.500 0.058 0.000 1.161 60 K HN 0.259 nan 8.250 nan 0.000 0.425 61 V N 5.100 125.084 119.914 0.117 0.000 2.000 61 V HA -0.100 4.020 4.120 0.001 0.000 0.257 61 V C 1.819 177.863 176.094 -0.083 0.000 1.801 61 V CA 0.393 62.649 62.300 -0.074 0.000 1.713 61 V CB -2.202 29.569 31.823 -0.087 0.000 1.531 61 V HN 0.899 nan 8.190 nan 0.000 0.493 62 I N -0.044 120.502 120.570 -0.040 0.000 2.194 62 I HA 0.017 4.187 4.170 0.001 0.000 0.246 62 I C 1.110 177.213 176.117 -0.023 0.000 1.093 62 I CA 1.614 62.910 61.300 -0.006 0.000 1.355 62 I CB -0.188 37.837 38.000 0.041 0.000 1.046 62 I HN 0.446 nan 8.210 nan 0.000 0.413 63 G N 0.465 109.222 108.800 -0.071 0.000 2.533 63 G HA2 0.378 4.338 3.960 0.001 0.000 0.304 63 G HA3 0.378 4.338 3.960 0.001 0.000 0.304 63 G C -1.005 173.825 174.900 -0.117 0.000 1.263 63 G CA -0.554 44.508 45.100 -0.062 0.000 0.964 63 G HN 0.237 nan 8.290 nan 0.000 0.479 64 N N 0.517 119.173 118.700 -0.073 0.000 2.646 64 N HA 0.167 4.908 4.740 0.001 0.000 0.303 64 N C 1.051 176.541 175.510 -0.033 0.000 1.921 64 N CA 0.067 53.073 53.050 -0.073 0.000 0.872 64 N CB 0.634 39.083 38.487 -0.064 0.000 1.327 64 N HN 0.748 nan 8.380 nan 0.000 0.492 65 G N 0.742 109.538 108.800 -0.008 0.000 2.332 65 G HA2 -0.185 3.775 3.960 0.001 0.000 0.610 65 G HA3 -0.185 3.775 3.960 0.001 0.000 0.610 65 G C 0.941 175.854 174.900 0.023 0.000 1.260 65 G CA 0.809 45.930 45.100 0.036 0.000 1.312 65 G HN 0.415 nan 8.290 nan 0.000 0.738 66 S N -1.504 114.229 115.700 0.055 0.000 2.510 66 S HA 0.103 4.573 4.470 0.001 0.000 0.230 66 S C 1.992 176.490 174.600 -0.170 0.000 1.066 66 S CA 0.688 58.826 58.200 -0.103 0.000 0.941 66 S CB -0.229 62.833 63.200 -0.231 0.000 0.829 66 S HN 0.339 nan 8.310 nan 0.000 0.530 67 F N 2.999 122.949 119.950 -0.001 0.000 2.269 67 F HA 0.301 4.829 4.527 0.001 0.000 0.301 67 F C 1.752 177.559 175.800 0.013 0.000 1.082 67 F CA 0.726 58.731 58.000 0.008 0.000 1.360 67 F CB -0.493 38.514 39.000 0.012 0.000 1.041 67 F HN 0.526 nan 8.300 nan 0.000 0.512 68 G N -1.211 107.682 108.800 0.155 0.000 2.604 68 G HA2 0.497 4.457 3.960 0.001 0.000 0.242 68 G HA3 0.497 4.457 3.960 0.001 0.000 0.242 68 G C -1.722 173.205 174.900 0.045 0.000 1.208 68 G CA -0.136 45.025 45.100 0.101 0.000 0.912 68 G HN -0.069 nan 8.290 nan 0.000 0.502 69 V N -0.853 119.082 119.914 0.035 0.000 2.628 69 V HA 0.788 4.908 4.120 0.001 0.000 0.306 69 V C -0.352 175.650 176.094 -0.155 0.000 1.045 69 V CA -1.018 61.211 62.300 -0.119 0.000 0.905 69 V CB 1.528 33.239 31.823 -0.187 0.000 0.997 69 V HN 0.586 nan 8.190 nan 0.000 0.436 70 V N 4.173 123.926 119.914 -0.268 0.000 2.334 70 V HA 0.471 4.591 4.120 0.001 0.000 0.281 70 V C -0.910 175.028 176.094 -0.260 0.000 1.016 70 V CA -0.343 61.869 62.300 -0.146 0.000 0.832 70 V CB 0.835 32.628 31.823 -0.048 0.000 0.999 70 V HN 0.797 nan 8.190 nan 0.000 0.439 71 Y N 2.576 122.882 120.300 0.010 0.000 2.387 71 Y HA 0.544 5.094 4.550 0.001 0.000 0.330 71 Y C 0.416 176.286 175.900 -0.050 0.000 1.133 71 Y CA -0.467 57.627 58.100 -0.009 0.000 1.152 71 Y CB 1.428 39.883 38.460 -0.008 0.000 1.215 71 Y HN 0.409 nan 8.280 nan 0.000 0.466 72 Q N 2.205 122.053 119.800 0.081 0.000 2.322 72 Q HA 0.789 5.129 4.340 0.001 0.000 0.265 72 Q C -1.493 174.434 176.000 -0.122 0.000 0.985 72 Q CA -0.553 55.180 55.803 -0.116 0.000 0.849 72 Q CB 1.860 30.446 28.738 -0.253 0.000 1.274 72 Q HN 0.902 nan 8.270 nan 0.000 0.449 73 A N 3.629 126.349 122.820 -0.167 0.000 2.564 73 A HA 0.713 5.033 4.320 0.001 0.000 0.288 73 A C -1.540 176.012 177.584 -0.052 0.000 1.164 73 A CA -0.720 51.267 52.037 -0.084 0.000 0.712 73 A CB 1.659 20.560 19.000 -0.166 0.000 1.303 73 A HN 0.604 nan 8.150 nan 0.000 0.418 74 K N 0.880 121.312 120.400 0.054 0.000 2.323 74 K HA 0.625 4.946 4.320 0.001 0.000 0.259 74 K C -1.432 175.245 176.600 0.127 0.000 0.947 74 K CA -0.451 55.874 56.287 0.063 0.000 0.819 74 K CB 0.947 33.477 32.500 0.050 0.000 1.109 74 K HN 0.627 nan 8.250 nan 0.000 0.429 75 L N 5.072 126.360 121.223 0.109 0.000 2.361 75 L HA 0.084 4.424 4.340 0.001 0.000 0.278 75 L C 1.307 178.229 176.870 0.086 0.000 1.113 75 L CA -0.840 54.077 54.840 0.128 0.000 0.849 75 L CB 0.775 42.908 42.059 0.124 0.000 1.155 75 L HN 0.941 nan 8.230 nan 0.000 0.452 76 C N 1.594 120.937 119.300 0.071 0.000 2.396 76 C HA -0.183 4.277 4.460 0.001 0.000 0.277 76 C C 2.016 177.023 174.990 0.028 0.000 1.231 76 C CA 0.683 59.721 59.018 0.034 0.000 1.775 76 C CB -0.745 26.998 27.740 0.005 0.000 2.036 76 C HN 0.882 nan 8.230 nan 0.000 0.484 77 D N 0.674 121.093 120.400 0.033 0.000 2.178 77 D HA -0.051 4.589 4.640 0.001 0.000 0.217 77 D C 2.370 178.691 176.300 0.035 0.000 0.992 77 D CA 1.904 55.921 54.000 0.028 0.000 0.895 77 D CB -0.900 39.916 40.800 0.027 0.000 1.031 77 D HN 0.537 nan 8.370 nan 0.000 0.453 78 S N -0.474 115.254 115.700 0.047 0.000 2.419 78 S HA 0.021 4.492 4.470 0.001 0.000 0.233 78 S C 1.899 176.526 174.600 0.045 0.000 1.016 78 S CA 1.569 59.797 58.200 0.047 0.000 0.974 78 S CB -0.317 62.917 63.200 0.057 0.000 0.786 78 S HN 0.476 nan 8.310 nan 0.000 0.492 79 G N 0.691 109.521 108.800 0.049 0.000 2.179 79 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 79 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 79 G C -0.160 174.771 174.900 0.052 0.000 0.977 79 G CA 0.300 45.428 45.100 0.046 0.000 0.641 79 G HN 0.653 nan 8.290 nan 0.000 0.533 80 E N -0.222 120.014 120.200 0.060 0.000 2.415 80 E HA 0.394 4.744 4.350 0.001 0.000 0.262 80 E C 0.555 177.194 176.600 0.066 0.000 1.038 80 E CA -0.063 56.377 56.400 0.067 0.000 0.921 80 E CB 0.620 30.362 29.700 0.070 0.000 0.950 80 E HN 0.341 nan 8.360 nan 0.000 0.438 81 L N 3.587 124.856 121.223 0.077 0.000 2.264 81 L HA 0.272 4.613 4.340 0.001 0.000 0.289 81 L C -0.085 176.833 176.870 0.079 0.000 1.044 81 L CA -0.681 54.182 54.840 0.038 0.000 0.807 81 L CB 0.782 42.865 42.059 0.040 0.000 1.192 81 L HN 0.337 nan 8.230 nan 0.000 0.425 82 V N 0.776 120.695 119.914 0.008 0.000 3.177 82 V HA 0.973 5.093 4.120 0.001 0.000 0.319 82 V C -0.151 175.945 176.094 0.004 0.000 1.125 82 V CA -0.823 61.506 62.300 0.049 0.000 1.029 82 V CB 1.742 33.584 31.823 0.031 0.000 1.119 82 V HN 0.753 nan 8.190 nan 0.000 0.452 83 A N 1.358 124.221 122.820 0.073 0.000 2.386 83 A HA 0.910 5.230 4.320 0.001 0.000 0.311 83 A C -0.862 176.752 177.584 0.050 0.000 1.068 83 A CA -0.693 51.395 52.037 0.086 0.000 0.743 83 A CB 1.222 20.344 19.000 0.204 0.000 1.258 83 A HN 0.860 nan 8.150 nan 0.000 0.429 84 I N 2.042 122.650 120.570 0.064 0.000 2.439 84 I HA 0.307 4.477 4.170 0.001 0.000 0.283 84 I C -0.055 176.145 176.117 0.138 0.000 1.023 84 I CA -0.393 60.943 61.300 0.059 0.000 1.100 84 I CB 1.846 39.844 38.000 -0.003 0.000 1.238 84 I HN 0.678 nan 8.210 nan 0.000 0.445 85 K N 7.279 127.722 120.400 0.071 0.000 2.266 85 K HA 0.266 4.587 4.320 0.001 0.000 0.274 85 K C -0.422 176.221 176.600 0.071 0.000 1.090 85 K CA -0.559 55.774 56.287 0.077 0.000 0.925 85 K CB 0.766 33.293 32.500 0.045 0.000 1.225 85 K HN 0.460 nan 8.250 nan 0.000 0.458 86 K N 4.188 124.683 120.400 0.157 0.000 2.267 86 K HA 0.173 4.494 4.320 0.001 0.000 0.282 86 K C -1.139 175.535 176.600 0.123 0.000 1.078 86 K CA -0.578 55.789 56.287 0.133 0.000 0.903 86 K CB 1.245 33.894 32.500 0.247 0.000 1.111 86 K HN 0.343 nan 8.250 nan 0.000 0.475 87 V N 5.327 125.297 119.914 0.093 0.000 2.919 87 V HA 0.288 4.409 4.120 0.001 0.000 0.316 87 V C -0.487 175.676 176.094 0.116 0.000 1.077 87 V CA -1.208 61.162 62.300 0.117 0.000 0.977 87 V CB 1.742 33.633 31.823 0.114 0.000 1.039 87 V HN 0.737 nan 8.190 nan 0.000 0.441 88 L N 5.483 126.778 121.223 0.121 0.000 2.449 88 L HA 0.265 4.606 4.340 0.001 0.000 0.266 88 L C 0.767 177.699 176.870 0.102 0.000 1.321 88 L CA 0.848 55.750 54.840 0.105 0.000 1.194 88 L CB -0.320 41.792 42.059 0.088 0.000 1.384 88 L HN 1.082 nan 8.230 nan 0.000 0.438 89 Q N 2.207 122.076 119.800 0.116 0.000 2.349 89 Q HA 0.402 4.743 4.340 0.001 0.000 0.287 89 Q C 0.024 176.062 176.000 0.064 0.000 1.044 89 Q CA 0.688 56.559 55.803 0.114 0.000 0.918 89 Q CB -0.296 28.559 28.738 0.196 0.000 1.242 89 Q HN 0.790 nan 8.270 nan 0.000 0.405 90 D N 0.022 120.448 120.400 0.043 0.000 2.527 90 D HA 0.658 5.299 4.640 0.001 0.000 0.233 90 D C 0.748 177.043 176.300 -0.009 0.000 1.063 90 D CA 0.090 54.101 54.000 0.018 0.000 0.880 90 D CB 1.032 41.850 40.800 0.030 0.000 1.457 90 D HN 0.853 nan 8.370 nan 0.000 0.475 91 K N -0.960 119.427 120.400 -0.021 0.000 2.400 91 K HA 0.393 4.713 4.320 0.001 0.000 0.194 91 K C 2.302 178.893 176.600 -0.015 0.000 1.033 91 K CA 1.403 57.669 56.287 -0.034 0.000 1.021 91 K CB -0.783 31.693 32.500 -0.041 0.000 0.808 91 K HN 0.828 nan 8.250 nan 0.000 0.505 92 R N -0.919 119.579 120.500 -0.003 0.000 2.303 92 R HA 0.402 4.743 4.340 0.001 0.000 0.225 92 R C 1.046 177.348 176.300 0.003 0.000 1.114 92 R CA 1.785 57.887 56.100 0.003 0.000 1.007 92 R CB -1.623 28.683 30.300 0.010 0.000 0.861 92 R HN 1.400 nan 8.270 nan 0.000 0.471 93 F N -4.129 115.823 119.950 0.002 0.000 3.394 93 F HA 0.634 5.161 4.527 0.001 0.000 0.329 93 F C 0.178 175.979 175.800 0.003 0.000 1.063 93 F CA -1.063 56.938 58.000 0.002 0.000 0.832 93 F CB 0.006 39.009 39.000 0.006 0.000 1.530 93 F HN 0.527 nan 8.300 nan 0.000 0.459 94 K N 1.058 121.458 120.400 0.001 0.000 2.168 94 K HA 0.602 4.923 4.320 0.001 0.000 0.258 94 K C -0.199 176.399 176.600 -0.004 0.000 1.010 94 K CA -0.010 56.276 56.287 -0.000 0.000 0.929 94 K CB 0.447 32.941 32.500 -0.010 0.000 0.998 94 K HN 1.344 nan 8.250 nan 0.000 0.479 95 N N 1.277 119.971 118.700 -0.010 0.000 2.500 95 N HA 0.046 4.786 4.740 0.001 0.000 0.236 95 N C 1.008 176.483 175.510 -0.058 0.000 1.022 95 N CA -0.141 52.895 53.050 -0.023 0.000 0.935 95 N CB 0.834 39.313 38.487 -0.013 0.000 1.147 95 N HN 0.712 nan 8.380 nan 0.000 0.512 96 R N 3.023 123.493 120.500 -0.051 0.000 2.119 96 R HA -0.229 4.111 4.340 0.001 0.000 0.246 96 R C 1.527 177.782 176.300 -0.075 0.000 1.146 96 R CA 1.980 58.045 56.100 -0.058 0.000 0.962 96 R CB 0.031 30.304 30.300 -0.045 0.000 0.863 96 R HN 0.712 nan 8.270 nan 0.000 0.442 97 E N 0.164 120.314 120.200 -0.083 0.000 2.031 97 E HA -0.235 4.115 4.350 0.001 0.000 0.193 97 E C 2.069 178.593 176.600 -0.127 0.000 0.994 97 E CA 1.411 57.762 56.400 -0.081 0.000 0.800 97 E CB -0.239 29.412 29.700 -0.081 0.000 0.752 97 E HN 0.309 nan 8.360 nan 0.000 0.447 98 L N 1.226 122.353 121.223 -0.160 0.000 2.013 98 L HA -0.271 4.070 4.340 0.001 0.000 0.212 98 L C 2.272 178.989 176.870 -0.255 0.000 1.073 98 L CA 1.932 56.614 54.840 -0.263 0.000 0.753 98 L CB -0.695 41.168 42.059 -0.327 0.000 0.890 98 L HN 0.194 nan 8.230 nan 0.000 0.432 99 Q N -0.025 119.664 119.800 -0.184 0.000 2.061 99 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 99 Q C 2.412 178.320 176.000 -0.154 0.000 0.984 99 Q CA 2.410 58.120 55.803 -0.155 0.000 0.846 99 Q CB -0.606 28.068 28.738 -0.105 0.000 0.902 99 Q HN 0.654 nan 8.270 nan 0.000 0.421 100 I N 0.180 120.668 120.570 -0.136 0.000 2.179 100 I HA -0.267 3.904 4.170 0.001 0.000 0.242 100 I C 2.365 178.362 176.117 -0.201 0.000 1.088 100 I CA 1.084 62.301 61.300 -0.138 0.000 1.357 100 I CB -0.283 37.671 38.000 -0.077 0.000 1.051 100 I HN 0.204 nan 8.210 nan 0.000 0.409 101 M N -0.305 119.149 119.600 -0.242 0.000 2.374 101 M HA -0.171 4.310 4.480 0.001 0.000 0.264 101 M C 2.285 178.470 176.300 -0.192 0.000 1.067 101 M CA 1.193 56.320 55.300 -0.288 0.000 1.103 101 M CB -0.525 31.906 32.600 -0.283 0.000 1.402 101 M HN 0.127 nan 8.290 nan 0.000 0.444 102 R N 1.816 122.207 120.500 -0.181 0.000 2.237 102 R HA -0.123 4.218 4.340 0.001 0.000 0.219 102 R C 1.371 177.612 176.300 -0.099 0.000 1.080 102 R CA 1.115 57.137 56.100 -0.130 0.000 0.995 102 R CB 0.057 30.264 30.300 -0.154 0.000 0.875 102 R HN 0.397 nan 8.270 nan 0.000 0.462 103 K N -1.192 119.125 120.400 -0.138 0.000 2.455 103 K HA 0.195 4.515 4.320 0.001 0.000 0.206 103 K C -0.819 175.735 176.600 -0.077 0.000 1.027 103 K CA -0.332 55.859 56.287 -0.159 0.000 1.113 103 K CB 0.640 32.955 32.500 -0.308 0.000 0.850 103 K HN -0.088 nan 8.250 nan 0.000 0.503 104 L N 1.797 123.026 121.223 0.010 0.000 2.313 104 L HA 0.402 4.743 4.340 0.001 0.000 0.283 104 L C -1.293 175.700 176.870 0.205 0.000 1.013 104 L CA -0.293 54.678 54.840 0.219 0.000 0.816 104 L CB 1.603 43.718 42.059 0.093 0.000 1.236 104 L HN 0.160 nan 8.230 nan 0.000 0.419 105 D N 2.205 122.807 120.400 0.335 0.000 2.336 105 D HA 0.314 4.955 4.640 0.001 0.000 0.248 105 D C -1.324 174.933 176.300 -0.073 0.000 1.326 105 D CA -0.116 53.952 54.000 0.114 0.000 0.973 105 D CB 0.436 41.300 40.800 0.106 0.000 1.255 105 D HN 0.423 nan 8.370 nan 0.000 0.558 106 H N 2.326 121.236 119.070 -0.266 0.000 2.974 106 H HA 0.180 4.737 4.556 0.001 0.000 0.366 106 H C 0.971 176.158 175.328 -0.236 0.000 1.155 106 H CA -0.618 55.153 56.048 -0.461 0.000 1.186 106 H CB 1.624 30.873 29.762 -0.854 0.000 1.799 106 H HN 0.510 nan 8.280 nan 0.000 0.541 107 C N 2.075 121.130 119.300 -0.408 0.000 2.485 107 C HA 0.155 4.615 4.460 0.001 0.000 0.283 107 C C 0.834 175.841 174.990 0.027 0.000 1.478 107 C CA 0.315 59.226 59.018 -0.177 0.000 1.741 107 C CB -1.755 25.824 27.740 -0.269 0.000 1.675 107 C HN 0.615 nan 8.230 nan 0.000 0.573 108 N N -0.114 118.774 118.700 0.314 0.000 2.241 108 N HA 0.453 5.193 4.740 0.001 0.000 0.238 108 N C -0.724 174.845 175.510 0.099 0.000 1.244 108 N CA -0.205 52.944 53.050 0.165 0.000 0.880 108 N CB 0.536 39.104 38.487 0.135 0.000 1.179 108 N HN 0.498 nan 8.380 nan 0.000 0.513 109 I N 1.287 121.930 120.570 0.122 0.000 2.545 109 I HA 0.270 4.441 4.170 0.001 0.000 0.292 109 I C 0.277 176.453 176.117 0.099 0.000 1.040 109 I CA -1.382 60.008 61.300 0.150 0.000 1.068 109 I CB 2.053 40.150 38.000 0.163 0.000 1.251 109 I HN -0.213 nan 8.210 nan 0.000 0.424 110 V N 2.856 122.848 119.914 0.130 0.000 2.814 110 V HA 0.112 4.232 4.120 0.001 0.000 0.307 110 V C 0.409 176.517 176.094 0.023 0.000 1.089 110 V CA -0.242 62.102 62.300 0.073 0.000 1.212 110 V CB -0.063 31.822 31.823 0.103 0.000 0.912 110 V HN 0.793 nan 8.190 nan 0.000 0.497 111 R N 2.538 123.039 120.500 0.002 0.000 2.349 111 R HA 0.552 4.892 4.340 0.001 0.000 0.299 111 R C -0.567 175.711 176.300 -0.036 0.000 1.027 111 R CA -0.893 55.191 56.100 -0.027 0.000 0.958 111 R CB 1.208 31.487 30.300 -0.036 0.000 1.047 111 R HN 0.804 nan 8.270 nan 0.000 0.468 112 L N 6.103 127.295 121.223 -0.052 0.000 2.328 112 L HA 0.208 4.549 4.340 0.001 0.000 0.280 112 L C 1.006 177.827 176.870 -0.082 0.000 1.111 112 L CA 0.004 54.821 54.840 -0.040 0.000 0.909 112 L CB 0.437 42.476 42.059 -0.034 0.000 1.277 112 L HN 0.641 nan 8.230 nan 0.000 0.433 113 R N 3.734 124.144 120.500 -0.149 0.000 2.082 113 R HA -0.049 4.292 4.340 0.001 0.000 0.234 113 R C -0.312 175.596 176.300 -0.653 0.000 1.136 113 R CA 1.531 57.358 56.100 -0.455 0.000 0.935 113 R CB -0.668 29.362 30.300 -0.449 0.000 0.842 113 R HN 0.541 nan 8.270 nan 0.000 0.430 114 Y N -1.692 118.668 120.300 0.101 0.000 2.705 114 Y HA 0.464 5.014 4.550 0.001 0.000 0.332 114 Y C -0.628 175.386 175.900 0.189 0.000 1.221 114 Y CA -1.869 56.291 58.100 0.100 0.000 1.059 114 Y CB 1.290 39.791 38.460 0.068 0.000 1.298 114 Y HN 0.029 nan 8.280 nan 0.000 0.459 115 F N 0.490 120.548 119.950 0.180 0.000 2.641 115 F HA 0.857 5.384 4.527 0.001 0.000 0.308 115 F C -1.776 173.998 175.800 -0.044 0.000 1.105 115 F CA -1.661 56.305 58.000 -0.057 0.000 0.964 115 F CB 1.655 40.570 39.000 -0.143 0.000 1.294 115 F HN 0.407 nan 8.300 nan 0.000 0.442 116 F N 0.002 119.871 119.950 -0.134 0.000 2.779 116 F HA 0.790 5.318 4.527 0.001 0.000 0.316 116 F C -2.433 173.145 175.800 -0.370 0.000 1.164 116 F CA -2.033 55.783 58.000 -0.306 0.000 0.924 116 F CB 0.964 39.873 39.000 -0.151 0.000 1.348 116 F HN 0.496 nan 8.300 nan 0.000 0.467 117 Y N 0.527 121.061 120.300 0.390 0.000 2.420 117 Y HA 0.758 5.309 4.550 0.001 0.000 0.334 117 Y C -0.135 175.958 175.900 0.323 0.000 1.094 117 Y CA -0.965 57.282 58.100 0.245 0.000 1.126 117 Y CB 2.229 40.791 38.460 0.171 0.000 1.217 117 Y HN 0.720 nan 8.280 nan 0.000 0.462 118 S N 0.353 116.275 115.700 0.370 0.000 2.549 118 S HA 0.558 5.029 4.470 0.001 0.000 0.280 118 S C -0.691 174.020 174.600 0.185 0.000 1.109 118 S CA -1.045 57.317 58.200 0.270 0.000 0.905 118 S CB 1.745 65.096 63.200 0.251 0.000 1.081 118 S HN 0.568 nan 8.310 nan 0.000 0.477 128 L N 3.901 125.239 121.223 0.191 0.000 2.322 128 L HA 0.724 5.065 4.340 0.001 0.000 0.279 128 L C -0.907 175.911 176.870 -0.087 0.000 1.036 128 L CA -1.300 53.621 54.840 0.134 0.000 0.807 128 L CB 1.752 43.920 42.059 0.182 0.000 1.226 128 L HN 0.532 nan 8.230 nan 0.000 0.433 129 N N 5.875 124.365 118.700 -0.350 0.000 2.284 129 N HA 0.457 5.198 4.740 0.001 0.000 0.300 129 N C -1.483 173.806 175.510 -0.369 0.000 1.047 129 N CA -0.487 52.268 53.050 -0.492 0.000 0.821 129 N CB 2.350 40.109 38.487 -1.213 0.000 1.337 129 N HN 0.536 nan 8.380 nan 0.000 0.482 130 L N 2.362 123.477 121.223 -0.180 0.000 2.324 130 L HA 0.381 4.722 4.340 0.001 0.000 0.274 130 L C -0.345 176.515 176.870 -0.018 0.000 1.012 130 L CA -0.919 53.880 54.840 -0.069 0.000 0.859 130 L CB 1.667 43.700 42.059 -0.043 0.000 1.224 130 L HN 0.166 nan 8.230 nan 0.000 0.429 131 V N 5.342 125.280 119.914 0.039 0.000 2.387 131 V HA 0.273 4.394 4.120 0.001 0.000 0.260 131 V C 0.350 176.481 176.094 0.063 0.000 1.054 131 V CA -0.009 62.340 62.300 0.081 0.000 0.967 131 V CB 0.771 32.726 31.823 0.220 0.000 1.036 131 V HN 0.514 nan 8.190 nan 0.000 0.481 132 L N 3.146 124.401 121.223 0.053 0.000 2.286 132 L HA 0.625 4.966 4.340 0.001 0.000 0.265 132 L C 0.166 177.077 176.870 0.068 0.000 1.012 132 L CA -1.001 53.868 54.840 0.048 0.000 0.818 132 L CB 1.234 43.329 42.059 0.059 0.000 1.337 132 L HN 0.377 nan 8.230 nan 0.000 0.438 133 D N -0.040 120.392 120.400 0.053 0.000 2.423 133 D HA 0.027 4.668 4.640 0.001 0.000 0.238 133 D C -1.026 175.353 176.300 0.131 0.000 1.142 133 D CA 0.429 54.471 54.000 0.071 0.000 0.884 133 D CB 0.703 41.523 40.800 0.033 0.000 1.199 133 D HN 0.239 nan 8.370 nan 0.000 0.438 134 Y N 1.170 121.476 120.300 0.010 0.000 2.341 134 Y HA 0.419 4.969 4.550 0.001 0.000 0.337 134 Y C -0.989 174.915 175.900 0.008 0.000 1.014 134 Y CA -0.646 57.461 58.100 0.012 0.000 1.111 134 Y CB 1.038 39.508 38.460 0.016 0.000 1.194 134 Y HN 0.037 nan 8.280 nan 0.000 0.462 135 V N 9.298 128.792 119.914 -0.700 0.000 2.488 135 V HA 0.258 4.379 4.120 0.001 0.000 0.293 135 V C -1.727 173.921 176.094 -0.744 0.000 1.027 135 V CA -1.309 60.665 62.300 -0.543 0.000 0.862 135 V CB 1.561 33.230 31.823 -0.256 0.000 1.008 135 V HN 0.785 nan 8.190 nan 0.000 0.428 136 P HA -0.107 nan 4.420 nan 0.000 0.214 136 P C 0.397 177.585 177.300 -0.187 0.000 1.163 136 P CA 1.120 64.007 63.100 -0.356 0.000 0.883 136 P CB 0.861 32.492 31.700 -0.115 0.000 0.788 137 E N 0.084 120.190 120.200 -0.156 0.000 2.283 137 E HA 0.405 4.756 4.350 0.001 0.000 0.267 137 E C -0.228 176.295 176.600 -0.130 0.000 1.045 137 E CA -0.381 55.953 56.400 -0.111 0.000 0.884 137 E CB 0.874 30.513 29.700 -0.101 0.000 1.106 137 E HN 0.182 nan 8.360 nan 0.000 0.408 138 T N -1.617 112.880 114.554 -0.094 0.000 2.896 138 T HA 0.313 4.663 4.350 0.001 0.000 0.297 138 T C 0.740 175.374 174.700 -0.111 0.000 1.108 138 T CA -0.675 61.365 62.100 -0.099 0.000 1.004 138 T CB 0.977 69.834 68.868 -0.018 0.000 1.159 138 T HN 0.079 nan 8.240 nan 0.000 0.499 139 V N 0.910 120.726 119.914 -0.163 0.000 2.392 139 V HA -0.116 4.005 4.120 0.001 0.000 0.249 139 V C 2.073 178.152 176.094 -0.024 0.000 1.059 139 V CA 2.091 64.288 62.300 -0.172 0.000 1.051 139 V CB -1.275 30.431 31.823 -0.195 0.000 0.658 139 V HN 0.892 nan 8.190 nan 0.000 0.455 140 Y N 1.443 121.698 120.300 -0.075 0.000 2.053 140 Y HA -0.295 4.255 4.550 0.001 0.000 0.277 140 Y C 2.755 178.669 175.900 0.022 0.000 1.159 140 Y CA 2.044 60.137 58.100 -0.012 0.000 1.125 140 Y CB -0.373 38.080 38.460 -0.012 0.000 0.969 140 Y HN 0.073 nan 8.280 nan 0.000 0.492 141 R N -0.535 119.976 120.500 0.019 0.000 2.103 141 R HA -0.183 4.157 4.340 0.001 0.000 0.242 141 R C 2.184 178.469 176.300 -0.025 0.000 1.142 141 R CA 1.891 57.968 56.100 -0.039 0.000 0.960 141 R CB -0.832 29.504 30.300 0.060 0.000 0.858 141 R HN 0.322 nan 8.270 nan 0.000 0.439 142 V N 0.865 120.777 119.914 -0.004 0.000 2.261 142 V HA -0.236 3.885 4.120 0.001 0.000 0.246 142 V C 2.475 178.667 176.094 0.164 0.000 1.047 142 V CA 1.973 64.320 62.300 0.079 0.000 1.015 142 V CB -0.801 31.029 31.823 0.011 0.000 0.642 142 V HN 0.419 nan 8.190 nan 0.000 0.446 143 A N -0.213 122.630 122.820 0.038 0.000 1.978 143 A HA -0.278 4.042 4.320 0.001 0.000 0.220 143 A C 2.416 180.026 177.584 0.044 0.000 1.170 143 A CA 2.180 54.242 52.037 0.042 0.000 0.636 143 A CB -0.595 18.407 19.000 0.002 0.000 0.810 143 A HN 0.496 nan 8.150 nan 0.000 0.448 144 R N -1.502 118.945 120.500 -0.089 0.000 2.073 144 R HA -0.170 4.170 4.340 0.001 0.000 0.229 144 R C 2.144 178.447 176.300 0.005 0.000 1.120 144 R CA 1.735 57.753 56.100 -0.136 0.000 0.967 144 R CB -0.489 29.591 30.300 -0.367 0.000 0.862 144 R HN 0.773 nan 8.270 nan 0.000 0.436 145 H N -0.742 118.314 119.070 -0.023 0.000 2.289 145 H HA -0.218 4.339 4.556 0.001 0.000 0.296 145 H C 1.619 176.912 175.328 -0.059 0.000 1.091 145 H CA 2.623 58.645 56.048 -0.042 0.000 1.274 145 H CB -0.264 29.471 29.762 -0.045 0.000 1.364 145 H HN 0.252 nan 8.280 nan 0.000 0.490 146 Y N -0.375 120.026 120.300 0.168 0.000 2.181 146 Y HA -0.196 4.354 4.550 0.001 0.000 0.288 146 Y C 3.237 179.149 175.900 0.020 0.000 1.146 146 Y CA 1.403 59.568 58.100 0.108 0.000 1.164 146 Y CB -0.766 37.754 38.460 0.099 0.000 0.982 146 Y HN 0.245 nan 8.280 nan 0.000 0.515 147 S N -0.351 115.442 115.700 0.156 0.000 2.382 147 S HA -0.162 4.309 4.470 0.001 0.000 0.228 147 S C 2.222 176.825 174.600 0.005 0.000 1.027 147 S CA 0.969 59.208 58.200 0.065 0.000 0.991 147 S CB -0.057 63.162 63.200 0.032 0.000 0.823 147 S HN 0.260 nan 8.310 nan 0.000 0.469 148 R N 1.135 121.610 120.500 -0.040 0.000 2.073 148 R HA 0.182 4.522 4.340 0.001 0.000 0.229 148 R C 2.041 178.287 176.300 -0.089 0.000 1.120 148 R CA 1.148 57.202 56.100 -0.077 0.000 0.967 148 R CB -1.365 28.861 30.300 -0.123 0.000 0.862 148 R HN 0.413 nan 8.270 nan 0.000 0.436 149 A N 1.375 124.122 122.820 -0.122 0.000 2.310 149 A HA 0.048 4.368 4.320 0.001 0.000 0.230 149 A C 0.254 177.815 177.584 -0.039 0.000 1.294 149 A CA -0.047 51.923 52.037 -0.112 0.000 0.898 149 A CB -0.453 18.439 19.000 -0.180 0.000 0.917 149 A HN 0.292 nan 8.150 nan 0.000 0.491 150 K N -0.919 119.474 120.400 -0.013 0.000 2.914 150 K HA -0.255 4.065 4.320 0.001 0.000 0.253 150 K C 0.060 176.685 176.600 0.042 0.000 0.986 150 K CA 1.360 57.655 56.287 0.014 0.000 0.730 150 K CB -1.317 31.184 32.500 0.002 0.000 1.228 150 K HN 0.832 nan 8.250 nan 0.000 0.483 151 Q N -0.891 118.954 119.800 0.074 0.000 2.527 151 Q HA 0.537 4.877 4.340 0.001 0.000 0.220 151 Q C -0.126 176.007 176.000 0.221 0.000 1.014 151 Q CA -0.780 55.105 55.803 0.136 0.000 0.978 151 Q CB 1.854 30.672 28.738 0.133 0.000 1.245 151 Q HN 0.064 nan 8.270 nan 0.000 0.513 152 T N 0.144 114.868 114.554 0.283 0.000 2.923 152 T HA 0.392 4.743 4.350 0.001 0.000 0.311 152 T C -1.738 173.038 174.700 0.128 0.000 1.183 152 T CA -0.646 61.575 62.100 0.201 0.000 1.020 152 T CB 1.087 70.017 68.868 0.103 0.000 1.165 152 T HN 0.372 nan 8.240 nan 0.000 0.482 153 L N 5.708 126.823 121.223 -0.181 0.000 2.410 153 L HA 0.446 4.787 4.340 0.001 0.000 0.273 153 L C -2.185 174.631 176.870 -0.090 0.000 1.152 153 L CA -1.101 53.483 54.840 -0.427 0.000 0.855 153 L CB 0.348 42.123 42.059 -0.473 0.000 1.129 153 L HN 0.446 nan 8.230 nan 0.000 0.463 154 P HA -0.021 nan 4.420 nan 0.000 0.263 154 P C 0.988 178.243 177.300 -0.075 0.000 1.195 154 P CA -0.084 63.006 63.100 -0.017 0.000 0.762 154 P CB 0.625 32.303 31.700 -0.036 0.000 0.799 155 V N 3.155 123.030 119.914 -0.065 0.000 2.428 155 V HA -0.309 3.811 4.120 0.001 0.000 0.255 155 V C 1.855 177.856 176.094 -0.156 0.000 1.080 155 V CA 2.004 64.273 62.300 -0.051 0.000 1.083 155 V CB -1.665 30.146 31.823 -0.020 0.000 0.665 155 V HN 0.458 nan 8.190 nan 0.000 0.461 156 I N 0.514 120.928 120.570 -0.260 0.000 2.194 156 I HA -0.256 3.914 4.170 0.001 0.000 0.246 156 I C 2.333 178.200 176.117 -0.417 0.000 1.093 156 I CA 1.900 62.980 61.300 -0.367 0.000 1.355 156 I CB -0.509 37.214 38.000 -0.463 0.000 1.046 156 I HN 0.411 nan 8.210 nan 0.000 0.413 157 Y N -0.783 119.319 120.300 -0.329 0.000 2.263 157 Y HA -0.162 4.388 4.550 0.001 0.000 0.292 157 Y C 2.470 177.989 175.900 -0.636 0.000 1.130 157 Y CA 1.252 58.958 58.100 -0.656 0.000 1.179 157 Y CB -0.460 37.570 38.460 -0.717 0.000 0.998 157 Y HN 0.017 nan 8.280 nan 0.000 0.532 158 V N 0.578 120.419 119.914 -0.121 0.000 2.255 158 V HA -0.353 3.768 4.120 0.001 0.000 0.247 158 V C 2.060 178.266 176.094 0.188 0.000 1.051 158 V CA 2.069 64.413 62.300 0.073 0.000 1.018 158 V CB -0.624 31.292 31.823 0.155 0.000 0.641 158 V HN 0.381 nan 8.190 nan 0.000 0.445 159 K N -0.162 120.275 120.400 0.061 0.000 2.002 159 K HA -0.141 4.180 4.320 0.001 0.000 0.209 159 K C 2.197 178.974 176.600 0.295 0.000 1.048 159 K CA 1.505 57.855 56.287 0.104 0.000 0.930 159 K CB -0.446 31.858 32.500 -0.327 0.000 0.714 159 K HN 0.311 nan 8.250 nan 0.000 0.438 160 L N 0.141 121.382 121.223 0.030 0.000 1.990 160 L HA -0.260 4.081 4.340 0.001 0.000 0.213 160 L C 2.591 179.596 176.870 0.225 0.000 1.072 160 L CA 1.461 56.324 54.840 0.039 0.000 0.755 160 L CB -0.547 41.457 42.059 -0.092 0.000 0.889 160 L HN 0.189 nan 8.230 nan 0.000 0.432 161 Y N -1.343 119.051 120.300 0.157 0.000 2.114 161 Y HA -0.245 4.305 4.550 0.001 0.000 0.284 161 Y C 2.627 178.578 175.900 0.085 0.000 1.143 161 Y CA 0.787 58.944 58.100 0.094 0.000 1.135 161 Y CB -0.892 37.604 38.460 0.060 0.000 0.980 161 Y HN 0.114 nan 8.280 nan 0.000 0.499 162 M N -1.161 118.653 119.600 0.357 0.000 2.108 162 M HA -0.259 4.222 4.480 0.001 0.000 0.261 162 M C 2.172 178.588 176.300 0.194 0.000 1.066 162 M CA 1.402 56.856 55.300 0.257 0.000 1.107 162 M CB -1.700 31.226 32.600 0.544 0.000 1.356 162 M HN 0.405 nan 8.290 nan 0.000 0.406 163 Y N 1.511 121.858 120.300 0.079 0.000 2.097 163 Y HA -0.287 4.264 4.550 0.001 0.000 0.282 163 Y C 2.434 178.260 175.900 -0.124 0.000 1.152 163 Y CA 2.118 60.003 58.100 -0.358 0.000 1.136 163 Y CB -0.398 37.793 38.460 -0.448 0.000 0.975 163 Y HN 0.344 nan 8.280 nan 0.000 0.498 164 Q N -0.555 119.304 119.800 0.098 0.000 2.135 164 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 164 Q C 2.182 178.119 176.000 -0.105 0.000 0.981 164 Q CA 1.669 57.477 55.803 0.009 0.000 0.856 164 Q CB -0.387 28.407 28.738 0.093 0.000 0.902 164 Q HN 0.523 nan 8.270 nan 0.000 0.425 165 L N -0.249 120.886 121.223 -0.147 0.000 2.056 165 L HA -0.110 4.230 4.340 0.001 0.000 0.207 165 L C 1.831 178.530 176.870 -0.286 0.000 1.078 165 L CA 1.659 56.344 54.840 -0.258 0.000 0.749 165 L CB -0.499 41.343 42.059 -0.360 0.000 0.901 165 L HN 0.027 nan 8.230 nan 0.000 0.433 166 F N 0.168 120.009 119.950 -0.183 0.000 2.216 166 F HA -0.120 4.408 4.527 0.001 0.000 0.300 166 F C 2.806 178.457 175.800 -0.247 0.000 1.085 166 F CA 1.603 59.478 58.000 -0.209 0.000 1.326 166 F CB -0.643 38.222 39.000 -0.225 0.000 1.027 166 F HN 0.126 nan 8.300 nan 0.000 0.497 167 R N 0.316 120.734 120.500 -0.137 0.000 2.073 167 R HA -0.131 4.209 4.340 0.001 0.000 0.229 167 R C 2.513 178.706 176.300 -0.178 0.000 1.120 167 R CA 1.529 57.558 56.100 -0.118 0.000 0.967 167 R CB -0.304 29.899 30.300 -0.162 0.000 0.862 167 R HN 0.340 nan 8.270 nan 0.000 0.436 168 S N 0.168 115.719 115.700 -0.249 0.000 2.419 168 S HA -0.128 4.343 4.470 0.001 0.000 0.233 168 S C 1.846 176.334 174.600 -0.188 0.000 1.016 168 S CA 0.816 58.816 58.200 -0.332 0.000 0.974 168 S CB -0.213 62.871 63.200 -0.194 0.000 0.786 168 S HN 0.204 nan 8.310 nan 0.000 0.492 169 L N 1.609 122.711 121.223 -0.202 0.000 2.131 169 L HA 0.331 4.672 4.340 0.001 0.000 0.206 169 L C 2.870 179.489 176.870 -0.419 0.000 1.087 169 L CA 1.277 55.902 54.840 -0.358 0.000 0.767 169 L CB -1.196 40.654 42.059 -0.348 0.000 0.917 169 L HN 0.426 nan 8.230 nan 0.000 0.441 170 A N -1.750 120.968 122.820 -0.169 0.000 1.969 170 A HA -0.263 4.057 4.320 0.001 0.000 0.218 170 A C 2.249 179.817 177.584 -0.026 0.000 1.169 170 A CA 1.456 53.459 52.037 -0.056 0.000 0.635 170 A CB -0.836 18.172 19.000 0.014 0.000 0.810 170 A HN 0.473 nan 8.150 nan 0.000 0.445 171 Y N 1.408 121.600 120.300 -0.180 0.000 2.133 171 Y HA -0.166 4.385 4.550 0.001 0.000 0.287 171 Y C 2.095 177.872 175.900 -0.205 0.000 1.134 171 Y CA 1.874 59.855 58.100 -0.200 0.000 1.133 171 Y CB -0.371 37.925 38.460 -0.274 0.000 0.987 171 Y HN 0.391 nan 8.280 nan 0.000 0.502 172 I N -2.611 117.890 120.570 -0.115 0.000 2.394 172 I HA -0.218 3.952 4.170 0.001 0.000 0.251 172 I C 2.044 178.217 176.117 0.093 0.000 1.136 172 I CA 1.757 63.054 61.300 -0.004 0.000 1.425 172 I CB -0.934 37.215 38.000 0.247 0.000 1.079 172 I HN 0.227 nan 8.210 nan 0.000 0.425 173 H N 1.610 120.659 119.070 -0.036 0.000 2.389 173 H HA -0.110 4.447 4.556 0.001 0.000 0.299 173 H C 2.651 177.935 175.328 -0.073 0.000 1.081 173 H CA 1.269 57.312 56.048 -0.008 0.000 1.345 173 H CB 0.134 29.907 29.762 0.019 0.000 1.393 173 H HN 0.564 nan 8.280 nan 0.000 0.520 174 S N 0.673 116.321 115.700 -0.088 0.000 2.440 174 S HA -0.161 4.309 4.470 0.001 0.000 0.238 174 S C 1.270 175.750 174.600 -0.201 0.000 1.010 174 S CA 1.017 59.087 58.200 -0.217 0.000 0.972 174 S CB -0.393 62.564 63.200 -0.404 0.000 0.774 174 S HN 0.220 nan 8.310 nan 0.000 0.501 175 F N 1.924 121.826 119.950 -0.079 0.000 2.693 175 F HA 0.467 4.994 4.527 0.001 0.000 0.303 175 F C 1.942 177.723 175.800 -0.032 0.000 1.097 175 F CA -0.979 56.974 58.000 -0.079 0.000 1.330 175 F CB -0.386 38.534 39.000 -0.133 0.000 1.067 175 F HN 0.363 nan 8.300 nan 0.000 0.565 176 G N 1.037 109.919 108.800 0.137 0.000 2.155 176 G HA2 -0.325 3.635 3.960 0.001 0.000 0.257 176 G HA3 -0.325 3.635 3.960 0.001 0.000 0.257 176 G C 0.315 175.267 174.900 0.086 0.000 0.983 176 G CA 0.054 45.200 45.100 0.077 0.000 0.676 176 G HN 0.337 nan 8.290 nan 0.000 0.528 177 I N 0.440 121.103 120.570 0.156 0.000 2.342 177 I HA 0.400 4.570 4.170 0.001 0.000 0.291 177 I C 0.746 177.005 176.117 0.238 0.000 1.010 177 I CA -0.751 60.653 61.300 0.173 0.000 1.308 177 I CB 1.456 39.577 38.000 0.203 0.000 1.400 177 I HN 0.197 nan 8.210 nan 0.000 0.488 178 C N 6.638 126.045 119.300 0.179 0.000 2.303 178 C HA 0.278 4.738 4.460 0.001 0.000 0.326 178 C C 1.746 176.858 174.990 0.203 0.000 1.285 178 C CA -0.412 58.734 59.018 0.213 0.000 1.675 178 C CB 0.320 28.145 27.740 0.141 0.000 2.289 178 C HN 0.870 nan 8.230 nan 0.000 0.512 179 H N 3.395 122.546 119.070 0.134 0.000 2.326 179 H HA -0.017 4.539 4.556 0.001 0.000 0.301 179 H C 1.543 176.855 175.328 -0.026 0.000 1.081 179 H CA 2.434 58.473 56.048 -0.014 0.000 1.334 179 H CB 0.170 29.850 29.762 -0.136 0.000 1.385 179 H HN 0.909 nan 8.280 nan 0.000 0.504 180 R N -0.864 119.747 120.500 0.185 0.000 3.785 180 R HA -0.181 4.159 4.340 0.001 0.000 0.476 180 R C -0.422 175.948 176.300 0.117 0.000 0.905 180 R CA 1.251 57.410 56.100 0.100 0.000 1.412 180 R CB -1.405 28.919 30.300 0.039 0.000 2.077 180 R HN 0.334 nan 8.270 nan 0.000 0.504 181 D N 0.215 120.781 120.400 0.276 0.000 2.992 181 D HA 0.180 4.820 4.640 0.001 0.000 0.372 181 D C -0.602 175.724 176.300 0.043 0.000 1.374 181 D CA -0.302 53.800 54.000 0.170 0.000 0.769 181 D CB 0.330 41.196 40.800 0.109 0.000 1.215 181 D HN 0.045 nan 8.370 nan 0.000 0.473 182 I N 2.531 123.053 120.570 -0.080 0.000 2.505 182 I HA 0.173 4.343 4.170 0.001 0.000 0.287 182 I C 0.557 176.457 176.117 -0.361 0.000 1.104 182 I CA 0.285 61.396 61.300 -0.315 0.000 1.387 182 I CB -0.167 37.684 38.000 -0.248 0.000 1.404 182 I HN 0.227 nan 8.210 nan 0.000 0.528 183 K N 6.137 126.266 120.400 -0.452 0.000 2.568 183 K HA 0.508 4.828 4.320 0.001 0.000 0.273 183 K C -2.834 173.511 176.600 -0.425 0.000 0.951 183 K CA -1.474 54.399 56.287 -0.690 0.000 0.854 183 K CB 1.535 33.715 32.500 -0.534 0.000 1.424 183 K HN -0.110 nan 8.250 nan 0.000 0.427 184 P HA -0.271 nan 4.420 nan 0.000 0.219 184 P C 0.645 177.911 177.300 -0.057 0.000 1.153 184 P CA 1.640 64.675 63.100 -0.108 0.000 0.865 184 P CB 0.136 31.897 31.700 0.101 0.000 0.788 185 Q N -1.640 118.102 119.800 -0.096 0.000 2.297 185 Q HA -0.038 4.302 4.340 0.001 0.000 0.204 185 Q C 1.150 177.079 176.000 -0.118 0.000 0.962 185 Q CA 0.902 56.637 55.803 -0.113 0.000 0.879 185 Q CB -0.581 28.015 28.738 -0.237 0.000 0.947 185 Q HN 0.291 nan 8.270 nan 0.000 0.462 186 N N -0.088 118.518 118.700 -0.158 0.000 2.313 186 N HA 0.110 4.851 4.740 0.001 0.000 0.207 186 N C -0.803 174.597 175.510 -0.183 0.000 1.141 186 N CA 0.261 53.217 53.050 -0.157 0.000 0.830 186 N CB 0.531 38.908 38.487 -0.183 0.000 1.008 186 N HN 0.221 nan 8.380 nan 0.000 0.481 187 L N 1.631 122.749 121.223 -0.176 0.000 2.356 187 L HA 0.417 4.757 4.340 0.001 0.000 0.264 187 L C -0.173 176.589 176.870 -0.180 0.000 1.029 187 L CA -0.415 54.310 54.840 -0.192 0.000 0.897 187 L CB 0.922 42.847 42.059 -0.223 0.000 1.256 187 L HN -0.194 nan 8.230 nan 0.000 0.444 188 L N 4.999 126.133 121.223 -0.149 0.000 2.395 188 L HA 0.583 4.923 4.340 0.001 0.000 0.269 188 L C -0.087 176.676 176.870 -0.178 0.000 1.133 188 L CA -0.508 54.240 54.840 -0.152 0.000 0.812 188 L CB 1.085 43.071 42.059 -0.122 0.000 1.125 188 L HN 0.502 nan 8.230 nan 0.000 0.452 189 L N -0.851 120.257 121.223 -0.190 0.000 2.505 189 L HA 0.570 4.911 4.340 0.001 0.000 0.259 189 L C -1.429 175.364 176.870 -0.128 0.000 0.952 189 L CA -0.848 53.883 54.840 -0.182 0.000 0.840 189 L CB 2.370 44.231 42.059 -0.331 0.000 1.358 189 L HN 0.442 nan 8.230 nan 0.000 0.409 190 D N 4.475 124.831 120.400 -0.072 0.000 2.295 190 D HA 0.271 4.912 4.640 0.001 0.000 0.248 190 D C -1.737 174.551 176.300 -0.020 0.000 1.154 190 D CA -1.767 52.207 54.000 -0.043 0.000 0.857 190 D CB 2.099 42.888 40.800 -0.018 0.000 1.117 190 D HN 0.475 nan 8.370 nan 0.000 0.468 191 P HA -0.108 nan 4.420 nan 0.000 0.218 191 P C 0.468 177.776 177.300 0.013 0.000 1.149 191 P CA 0.937 64.024 63.100 -0.022 0.000 0.817 191 P CB 0.722 32.400 31.700 -0.037 0.000 0.785 192 D N -0.540 119.873 120.400 0.021 0.000 2.269 192 D HA -0.059 4.581 4.640 0.001 0.000 0.220 192 D C 2.079 178.410 176.300 0.052 0.000 0.962 192 D CA 1.939 55.962 54.000 0.038 0.000 0.884 192 D CB -0.691 40.124 40.800 0.025 0.000 1.023 192 D HN 0.272 nan 8.370 nan 0.000 0.484 193 T N -1.026 113.551 114.554 0.040 0.000 2.951 193 T HA 0.202 4.552 4.350 0.001 0.000 0.268 193 T C 1.486 176.227 174.700 0.068 0.000 1.073 193 T CA 1.388 63.511 62.100 0.038 0.000 1.134 193 T CB 0.071 68.950 68.868 0.018 0.000 0.884 193 T HN 0.221 nan 8.240 nan 0.000 0.479 194 A N -0.078 122.804 122.820 0.103 0.000 3.028 194 A HA -0.071 4.249 4.320 0.001 0.000 0.248 194 A C 0.676 178.366 177.584 0.177 0.000 1.316 194 A CA 0.601 52.757 52.037 0.199 0.000 1.003 194 A CB -2.731 16.407 19.000 0.229 0.000 1.148 194 A HN 1.712 nan 8.150 nan 0.000 0.828 195 V N -0.635 119.327 119.914 0.080 0.000 2.546 195 V HA 0.750 4.871 4.120 0.001 0.000 0.284 195 V C 0.320 176.424 176.094 0.017 0.000 1.050 195 V CA -0.024 62.305 62.300 0.047 0.000 0.981 195 V CB 1.549 33.375 31.823 0.005 0.000 0.990 195 V HN 1.182 nan 8.190 nan 0.000 0.474 196 L N 5.709 126.942 121.223 0.017 0.000 2.334 196 L HA 0.722 5.063 4.340 0.001 0.000 0.272 196 L C -0.271 176.574 176.870 -0.041 0.000 1.020 196 L CA -0.689 54.118 54.840 -0.054 0.000 0.812 196 L CB 1.562 43.582 42.059 -0.065 0.000 1.264 196 L HN 0.813 nan 8.230 nan 0.000 0.439 197 K N 5.034 125.397 120.400 -0.062 0.000 2.535 197 K HA 0.384 4.705 4.320 0.001 0.000 0.250 197 K C -1.351 175.234 176.600 -0.025 0.000 0.948 197 K CA -0.610 55.665 56.287 -0.019 0.000 0.796 197 K CB 2.338 34.837 32.500 -0.002 0.000 1.216 197 K HN 0.571 nan 8.250 nan 0.000 0.432 198 L N 3.970 125.198 121.223 0.008 0.000 2.380 198 L HA 0.311 4.652 4.340 0.001 0.000 0.273 198 L C 0.017 176.967 176.870 0.133 0.000 1.138 198 L CA -0.200 54.623 54.840 -0.028 0.000 0.832 198 L CB 0.279 42.297 42.059 -0.069 0.000 1.124 198 L HN 0.925 nan 8.230 nan 0.000 0.454 199 C N 1.241 120.562 119.300 0.035 0.000 3.235 199 C HA 0.589 5.049 4.460 0.001 0.000 0.351 199 C C -0.067 174.961 174.990 0.064 0.000 1.520 199 C CA -0.755 58.365 59.018 0.171 0.000 1.474 199 C CB 1.218 29.011 27.740 0.087 0.000 2.019 199 C HN 0.943 nan 8.230 nan 0.000 0.446 200 D N -0.576 119.911 120.400 0.146 0.000 3.357 200 D HA -0.165 4.476 4.640 0.001 0.000 0.238 200 D C -0.577 175.622 176.300 -0.168 0.000 1.126 200 D CA 0.400 54.426 54.000 0.044 0.000 0.984 200 D CB -1.126 39.674 40.800 0.001 0.000 0.925 200 D HN 0.542 nan 8.370 nan 0.000 0.414 201 F N 0.239 120.108 119.950 -0.134 0.000 2.663 201 F HA 0.360 4.888 4.527 0.001 0.000 0.299 201 F C 2.317 177.959 175.800 -0.264 0.000 1.143 201 F CA 0.204 58.034 58.000 -0.282 0.000 1.387 201 F CB 0.361 39.261 39.000 -0.167 0.000 1.019 201 F HN 0.369 nan 8.300 nan 0.000 0.523 202 G N -0.826 107.889 108.800 -0.141 0.000 2.586 202 G HA2 -0.141 3.820 3.960 0.001 0.000 0.215 202 G HA3 -0.141 3.820 3.960 0.001 0.000 0.215 202 G C 1.412 176.146 174.900 -0.277 0.000 1.128 202 G CA 0.852 45.806 45.100 -0.242 0.000 0.774 202 G HN 0.347 nan 8.290 nan 0.000 0.543 203 S N -0.580 114.975 115.700 -0.242 0.000 2.666 203 S HA 0.539 5.009 4.470 0.001 0.000 0.239 203 S C 1.085 175.601 174.600 -0.141 0.000 1.031 203 S CA -0.023 58.074 58.200 -0.171 0.000 1.015 203 S CB 0.752 63.878 63.200 -0.124 0.000 0.981 203 S HN 0.574 nan 8.310 nan 0.000 0.547 204 A N 2.315 125.032 122.820 -0.171 0.000 2.445 204 A HA 0.564 4.884 4.320 0.001 0.000 0.242 204 A C 0.249 177.831 177.584 -0.004 0.000 1.075 204 A CA 0.252 52.247 52.037 -0.070 0.000 0.777 204 A CB 0.321 19.355 19.000 0.057 0.000 1.013 204 A HN 0.272 nan 8.150 nan 0.000 0.493 205 K N 1.270 121.690 120.400 0.034 0.000 2.557 205 K HA 0.235 4.555 4.320 0.001 0.000 0.261 205 K C -1.141 175.483 176.600 0.040 0.000 0.932 205 K CA -0.446 55.856 56.287 0.025 0.000 0.829 205 K CB 1.525 34.035 32.500 0.017 0.000 1.358 205 K HN 0.889 nan 8.250 nan 0.000 0.430 206 Q N 4.957 124.770 119.800 0.022 0.000 2.295 206 Q HA 0.261 4.602 4.340 0.001 0.000 0.259 206 Q C -1.030 174.970 176.000 0.000 0.000 0.976 206 Q CA -0.397 55.420 55.803 0.024 0.000 0.923 206 Q CB 0.634 29.379 28.738 0.012 0.000 1.185 206 Q HN 0.477 nan 8.270 nan 0.000 0.410 207 L N 4.358 125.578 121.223 -0.005 0.000 2.292 207 L HA 0.447 4.788 4.340 0.001 0.000 0.284 207 L C -0.703 176.141 176.870 -0.043 0.000 1.065 207 L CA -0.912 53.903 54.840 -0.042 0.000 0.806 207 L CB 1.407 43.435 42.059 -0.052 0.000 1.175 207 L HN 0.425 nan 8.230 nan 0.000 0.431 208 V N 3.675 123.555 119.914 -0.057 0.000 2.409 208 V HA 0.344 4.465 4.120 0.001 0.000 0.291 208 V C 0.385 176.444 176.094 -0.058 0.000 1.020 208 V CA -0.783 61.489 62.300 -0.046 0.000 0.848 208 V CB 1.556 33.356 31.823 -0.038 0.000 0.990 208 V HN 0.719 nan 8.190 nan 0.000 0.430 209 R N 2.546 123.017 120.500 -0.047 0.000 2.619 209 R HA 0.277 4.617 4.340 0.001 0.000 0.268 209 R C 1.401 177.673 176.300 -0.047 0.000 0.990 209 R CA 1.611 57.682 56.100 -0.048 0.000 1.092 209 R CB 0.108 30.389 30.300 -0.032 0.000 0.935 209 R HN 1.160 nan 8.270 nan 0.000 0.415 210 G N 2.738 111.506 108.800 -0.053 0.000 2.527 210 G HA2 -0.291 3.669 3.960 0.001 0.000 0.218 210 G HA3 -0.291 3.669 3.960 0.001 0.000 0.218 210 G C -0.212 174.653 174.900 -0.059 0.000 1.177 210 G CA 0.165 45.236 45.100 -0.047 0.000 0.695 210 G HN 0.637 nan 8.290 nan 0.000 0.517 211 E N 3.169 123.329 120.200 -0.068 0.000 2.316 211 E HA 0.399 4.750 4.350 0.001 0.000 0.275 211 E C -2.002 174.528 176.600 -0.117 0.000 1.029 211 E CA -1.222 55.132 56.400 -0.077 0.000 0.871 211 E CB 1.374 31.033 29.700 -0.069 0.000 1.022 211 E HN 0.365 nan 8.360 nan 0.000 0.418 212 P HA 0.167 nan 4.420 nan 0.000 0.281 212 P C -1.026 176.169 177.300 -0.176 0.000 1.249 212 P CA -0.485 62.529 63.100 -0.143 0.000 0.810 212 P CB 1.090 32.738 31.700 -0.087 0.000 1.008 213 N N 0.063 118.610 118.700 -0.255 0.000 2.242 213 N HA 0.242 4.983 4.740 0.001 0.000 0.292 213 N C -0.448 174.994 175.510 -0.113 0.000 1.125 213 N CA -0.654 52.260 53.050 -0.228 0.000 0.783 213 N CB 2.366 40.603 38.487 -0.417 0.000 1.558 213 N HN 0.240 nan 8.380 nan 0.000 0.472 214 V N -0.239 119.595 119.914 -0.134 0.000 2.788 214 V HA 0.116 4.236 4.120 0.001 0.000 0.307 214 V C 1.225 177.184 176.094 -0.225 0.000 1.069 214 V CA 0.083 62.168 62.300 -0.359 0.000 1.173 214 V CB 0.652 31.942 31.823 -0.888 0.000 0.925 214 V HN 0.862 nan 8.190 nan 0.000 0.492 215 S N 2.014 117.550 115.700 -0.273 0.000 2.568 215 S HA 0.235 4.705 4.470 0.001 0.000 0.232 215 S C 0.201 174.746 174.600 -0.092 0.000 0.975 215 S CA -0.009 58.156 58.200 -0.059 0.000 0.949 215 S CB -0.465 62.773 63.200 0.064 0.000 0.829 215 S HN 1.298 nan 8.310 nan 0.000 0.479 216 Y N 0.128 120.456 120.300 0.046 0.000 2.553 216 Y HA 0.730 5.280 4.550 0.001 0.000 0.369 216 Y C -0.046 175.870 175.900 0.027 0.000 0.964 216 Y CA -2.291 55.820 58.100 0.019 0.000 1.156 216 Y CB -0.870 37.605 38.460 0.025 0.000 1.218 216 Y HN 0.158 nan 8.280 nan 0.000 0.630 217 I N -2.859 117.754 120.570 0.071 0.000 4.526 217 I HA 0.343 4.514 4.170 0.001 0.000 0.330 217 I C 0.580 176.733 176.117 0.060 0.000 1.323 217 I CA -0.641 60.711 61.300 0.086 0.000 1.218 217 I CB -0.146 37.855 38.000 0.001 0.000 1.233 217 I HN 0.372 nan 8.210 nan 0.000 0.430 218 C N 1.105 120.422 119.300 0.028 0.000 2.364 218 C HA 0.651 5.111 4.460 0.001 0.000 0.356 218 C C 1.060 176.099 174.990 0.082 0.000 1.201 218 C CA -0.053 58.995 59.018 0.051 0.000 2.227 218 C CB 0.801 28.553 27.740 0.019 0.000 2.387 218 C HN 0.441 nan 8.230 nan 0.000 0.546 219 S N 2.733 118.515 115.700 0.136 0.000 2.572 219 S HA 0.120 4.591 4.470 0.001 0.000 0.279 219 S C 1.246 175.892 174.600 0.076 0.000 1.341 219 S CA -0.247 58.038 58.200 0.143 0.000 1.043 219 S CB 0.615 64.022 63.200 0.345 0.000 0.887 219 S HN 0.820 nan 8.310 nan 0.000 0.516 220 R N 1.255 121.697 120.500 -0.097 0.000 2.171 220 R HA -0.190 4.151 4.340 0.001 0.000 0.232 220 R C 1.460 177.665 176.300 -0.158 0.000 1.116 220 R CA 2.115 58.093 56.100 -0.203 0.000 0.901 220 R CB -0.620 29.408 30.300 -0.453 0.000 0.850 220 R HN 0.670 nan 8.270 nan 0.000 0.431 221 Y N -0.843 119.289 120.300 -0.280 0.000 2.651 221 Y HA -0.164 4.387 4.550 0.001 0.000 0.293 221 Y C 0.920 176.386 175.900 -0.724 0.000 1.151 221 Y CA 0.553 58.337 58.100 -0.527 0.000 1.362 221 Y CB -0.521 37.484 38.460 -0.758 0.000 0.973 221 Y HN 0.283 nan 8.280 nan 0.000 0.561 222 Y N -1.312 119.160 120.300 0.287 0.000 2.588 222 Y HA 0.293 4.843 4.550 0.001 0.000 0.247 222 Y C 0.532 176.632 175.900 0.334 0.000 1.157 222 Y CA -1.096 57.197 58.100 0.321 0.000 1.215 222 Y CB 0.201 38.781 38.460 0.201 0.000 1.245 222 Y HN -0.228 nan 8.280 nan 0.000 0.534 223 R N 1.567 122.222 120.500 0.259 0.000 2.491 223 R HA 0.495 4.836 4.340 0.001 0.000 0.283 223 R C 0.262 176.523 176.300 -0.066 0.000 1.072 223 R CA -0.115 56.040 56.100 0.092 0.000 1.048 223 R CB 0.644 30.938 30.300 -0.010 0.000 0.983 223 R HN 0.159 nan 8.270 nan 0.000 0.450 224 A N 5.353 128.003 122.820 -0.284 0.000 2.407 224 A HA 0.198 4.518 4.320 0.001 0.000 0.248 224 A C -1.177 175.999 177.584 -0.681 0.000 1.082 224 A CA -1.444 50.063 52.037 -0.883 0.000 0.785 224 A CB 0.087 18.788 19.000 -0.497 0.000 1.020 224 A HN 0.563 nan 8.150 nan 0.000 0.489 225 P HA -0.263 nan 4.420 nan 0.000 0.218 225 P C 0.705 177.868 177.300 -0.229 0.000 1.154 225 P CA 2.016 64.816 63.100 -0.501 0.000 0.872 225 P CB 0.114 31.612 31.700 -0.338 0.000 0.790 226 E N 0.198 120.333 120.200 -0.108 0.000 2.058 226 E HA -0.141 4.209 4.350 0.001 0.000 0.194 226 E C 2.339 178.943 176.600 0.006 0.000 0.997 226 E CA 1.000 57.437 56.400 0.061 0.000 0.801 226 E CB -1.134 28.592 29.700 0.043 0.000 0.746 226 E HN 0.250 nan 8.360 nan 0.000 0.450 227 L N 0.515 121.656 121.223 -0.136 0.000 2.079 227 L HA -0.179 4.162 4.340 0.001 0.000 0.210 227 L C 2.437 179.249 176.870 -0.098 0.000 1.081 227 L CA 1.059 55.812 54.840 -0.144 0.000 0.752 227 L CB -0.516 41.406 42.059 -0.228 0.000 0.896 227 L HN 0.173 nan 8.230 nan 0.000 0.433 228 I N -1.089 119.370 120.570 -0.186 0.000 2.315 228 I HA -0.267 3.904 4.170 0.001 0.000 0.248 228 I C 1.796 177.780 176.117 -0.222 0.000 1.117 228 I CA 1.273 62.424 61.300 -0.250 0.000 1.404 228 I CB -0.198 37.544 38.000 -0.430 0.000 1.071 228 I HN 0.108 nan 8.210 nan 0.000 0.419 229 F N 1.151 121.063 119.950 -0.063 0.000 2.804 229 F HA 0.201 4.729 4.527 0.001 0.000 0.303 229 F C 1.845 177.634 175.800 -0.018 0.000 1.154 229 F CA 0.403 58.376 58.000 -0.044 0.000 1.401 229 F CB -0.747 38.218 39.000 -0.058 0.000 1.106 229 F HN 0.189 nan 8.300 nan 0.000 0.568 230 G N 0.385 109.263 108.800 0.130 0.000 2.168 230 G HA2 -0.206 3.755 3.960 0.001 0.000 0.257 230 G HA3 -0.206 3.755 3.960 0.001 0.000 0.257 230 G C 0.586 175.556 174.900 0.117 0.000 0.997 230 G CA 0.021 45.187 45.100 0.109 0.000 0.708 230 G HN 0.684 nan 8.290 nan 0.000 0.520 231 A N -0.271 122.633 122.820 0.141 0.000 2.520 231 A HA 0.619 4.940 4.320 0.001 0.000 0.235 231 A C 1.510 179.203 177.584 0.181 0.000 1.065 231 A CA 1.633 53.752 52.037 0.138 0.000 0.764 231 A CB 0.299 19.390 19.000 0.151 0.000 1.002 231 A HN 1.691 nan 8.150 nan 0.000 0.502 232 T N -2.163 112.438 114.554 0.077 0.000 3.043 232 T HA 0.152 4.503 4.350 0.001 0.000 0.272 232 T C 0.126 174.704 174.700 -0.203 0.000 0.990 232 T CA 0.536 62.623 62.100 -0.021 0.000 0.897 232 T CB 0.014 68.861 68.868 -0.036 0.000 1.111 232 T HN 0.679 nan 8.240 nan 0.000 0.529 233 D N 0.999 121.325 120.400 -0.123 0.000 2.501 233 D HA 0.092 4.732 4.640 0.001 0.000 0.226 233 D C 0.329 176.554 176.300 -0.126 0.000 1.198 233 D CA -0.774 53.130 54.000 -0.159 0.000 0.830 233 D CB -1.007 39.751 40.800 -0.070 0.000 1.014 233 D HN 0.624 nan 8.370 nan 0.000 0.496 234 Y N 0.913 121.201 120.300 -0.019 0.000 2.511 234 Y HA 0.396 4.947 4.550 0.001 0.000 0.347 234 Y C 0.858 176.749 175.900 -0.016 0.000 1.257 234 Y CA -0.967 57.125 58.100 -0.013 0.000 1.469 234 Y CB -0.016 38.436 38.460 -0.013 0.000 1.353 234 Y HN -0.065 nan 8.280 nan 0.000 0.617 235 T N -1.964 112.714 114.554 0.206 0.000 2.952 235 T HA 0.302 4.653 4.350 0.001 0.000 0.286 235 T C 0.953 175.736 174.700 0.139 0.000 1.024 235 T CA -0.389 61.772 62.100 0.102 0.000 1.029 235 T CB 1.231 70.130 68.868 0.051 0.000 1.094 235 T HN 0.945 nan 8.240 nan 0.000 0.515 236 S N 0.191 115.892 115.700 0.003 0.000 2.571 236 S HA -0.123 4.347 4.470 0.001 0.000 0.245 236 S C 1.816 176.386 174.600 -0.050 0.000 0.976 236 S CA 0.798 58.938 58.200 -0.100 0.000 0.954 236 S CB -1.263 61.654 63.200 -0.472 0.000 0.756 236 S HN 0.986 nan 8.310 nan 0.000 0.535 237 S N 1.866 117.596 115.700 0.051 0.000 2.603 237 S HA 0.049 4.519 4.470 0.001 0.000 0.229 237 S C 1.631 176.362 174.600 0.219 0.000 0.972 237 S CA 0.350 58.642 58.200 0.155 0.000 0.935 237 S CB -1.115 62.173 63.200 0.147 0.000 0.769 237 S HN 0.864 nan 8.310 nan 0.000 0.536 238 I N -1.322 119.354 120.570 0.177 0.000 2.676 238 I HA 0.000 4.170 4.170 0.001 0.000 0.259 238 I C 1.406 177.669 176.117 0.243 0.000 1.194 238 I CA 1.066 62.466 61.300 0.167 0.000 1.473 238 I CB -0.440 37.553 38.000 -0.011 0.000 1.096 238 I HN -0.013 nan 8.210 nan 0.000 0.443 239 D N 1.635 122.188 120.400 0.255 0.000 2.178 239 D HA -0.082 4.559 4.640 0.001 0.000 0.202 239 D C 2.495 178.950 176.300 0.258 0.000 0.974 239 D CA 1.145 55.297 54.000 0.253 0.000 0.841 239 D CB -0.029 40.980 40.800 0.349 0.000 0.953 239 D HN 0.313 nan 8.370 nan 0.000 0.478 240 V N 0.759 120.872 119.914 0.331 0.000 2.427 240 V HA -0.164 3.956 4.120 0.001 0.000 0.248 240 V C 2.159 178.451 176.094 0.328 0.000 1.051 240 V CA 1.040 63.550 62.300 0.350 0.000 1.048 240 V CB -0.409 31.613 31.823 0.331 0.000 0.666 240 V HN 0.390 nan 8.190 nan 0.000 0.456 241 W N 1.259 122.672 121.300 0.189 0.000 2.355 241 W HA -0.208 4.453 4.660 0.001 0.000 0.309 241 W C 2.486 179.136 176.519 0.218 0.000 1.206 241 W CA 2.098 59.560 57.345 0.195 0.000 1.284 241 W CB -0.514 29.043 29.460 0.161 0.000 1.145 241 W HN 0.330 nan 8.180 nan 0.000 0.502 242 S N 1.163 117.109 115.700 0.410 0.000 2.359 242 S HA -0.203 4.268 4.470 0.001 0.000 0.224 242 S C 2.152 176.826 174.600 0.124 0.000 1.035 242 S CA 2.003 60.394 58.200 0.318 0.000 1.018 242 S CB -0.966 62.372 63.200 0.231 0.000 0.876 242 S HN 0.377 nan 8.310 nan 0.000 0.448 243 A N 1.531 124.381 122.820 0.050 0.000 1.908 243 A HA 0.035 4.356 4.320 0.001 0.000 0.218 243 A C 2.369 179.944 177.584 -0.015 0.000 1.181 243 A CA 1.776 53.759 52.037 -0.090 0.000 0.627 243 A CB -1.469 17.403 19.000 -0.213 0.000 0.818 243 A HN 0.534 nan 8.150 nan 0.000 0.445 244 G N -1.280 107.551 108.800 0.051 0.000 2.448 244 G HA2 -0.236 3.725 3.960 0.001 0.000 0.219 244 G HA3 -0.236 3.725 3.960 0.001 0.000 0.219 244 G C 1.492 176.363 174.900 -0.048 0.000 1.127 244 G CA 1.279 46.374 45.100 -0.008 0.000 0.766 244 G HN 0.528 nan 8.290 nan 0.000 0.552 245 C N -0.358 118.930 119.300 -0.020 0.000 2.457 245 C HA 0.082 4.542 4.460 0.001 0.000 0.278 245 C C 3.022 178.100 174.990 0.147 0.000 1.309 245 C CA 0.461 59.521 59.018 0.070 0.000 1.735 245 C CB -0.669 27.252 27.740 0.301 0.000 1.992 245 C HN 0.302 nan 8.230 nan 0.000 0.493 246 V N 1.042 121.020 119.914 0.107 0.000 2.307 246 V HA -0.184 3.936 4.120 0.001 0.000 0.245 246 V C 2.355 178.477 176.094 0.046 0.000 1.045 246 V CA 1.953 64.285 62.300 0.053 0.000 1.024 246 V CB -0.780 30.996 31.823 -0.078 0.000 0.651 246 V HN 0.516 nan 8.190 nan 0.000 0.449 247 L N 1.260 122.493 121.223 0.017 0.000 1.989 247 L HA -0.112 4.228 4.340 0.001 0.000 0.211 247 L C 2.466 179.340 176.870 0.008 0.000 1.071 247 L CA 2.600 57.442 54.840 0.002 0.000 0.749 247 L CB -1.136 40.906 42.059 -0.028 0.000 0.890 247 L HN 0.206 nan 8.230 nan 0.000 0.431 248 A N -0.906 121.945 122.820 0.052 0.000 1.940 248 A HA -0.289 4.031 4.320 0.001 0.000 0.219 248 A C 2.346 180.053 177.584 0.205 0.000 1.176 248 A CA 1.933 54.119 52.037 0.249 0.000 0.631 248 A CB -0.817 18.308 19.000 0.209 0.000 0.814 248 A HN 0.685 nan 8.150 nan 0.000 0.446 249 E N -0.213 120.042 120.200 0.090 0.000 2.106 249 E HA -0.129 4.222 4.350 0.001 0.000 0.192 249 E C 1.913 178.564 176.600 0.084 0.000 0.984 249 E CA 0.872 57.315 56.400 0.071 0.000 0.806 249 E CB -0.190 29.577 29.700 0.112 0.000 0.750 249 E HN 0.646 nan 8.360 nan 0.000 0.458 250 L N 0.516 121.789 121.223 0.084 0.000 2.083 250 L HA -0.197 4.144 4.340 0.001 0.000 0.209 250 L C 2.431 179.342 176.870 0.069 0.000 1.083 250 L CA 0.875 55.756 54.840 0.070 0.000 0.752 250 L CB -0.290 41.814 42.059 0.075 0.000 0.899 250 L HN 0.269 nan 8.230 nan 0.000 0.433 251 L N -1.355 119.923 121.223 0.092 0.000 2.240 251 L HA -0.143 4.198 4.340 0.001 0.000 0.211 251 L C 2.227 179.225 176.870 0.215 0.000 1.106 251 L CA 0.384 55.293 54.840 0.114 0.000 0.793 251 L CB -0.155 41.904 42.059 -0.000 0.000 0.927 251 L HN 0.210 nan 8.230 nan 0.000 0.446 252 L N -0.607 120.740 121.223 0.207 0.000 2.354 252 L HA 0.233 4.573 4.340 0.001 0.000 0.212 252 L C 1.561 178.455 176.870 0.040 0.000 1.091 252 L CA 1.348 56.247 54.840 0.099 0.000 0.828 252 L CB -0.047 41.993 42.059 -0.032 0.000 0.973 252 L HN 0.322 nan 8.230 nan 0.000 0.461 253 G N -0.801 108.026 108.800 0.044 0.000 2.175 253 G HA2 -0.241 3.719 3.960 0.001 0.000 0.244 253 G HA3 -0.241 3.719 3.960 0.001 0.000 0.244 253 G C 0.179 175.082 174.900 0.005 0.000 0.982 253 G CA 0.381 45.501 45.100 0.033 0.000 0.641 253 G HN 0.537 nan 8.290 nan 0.000 0.527 254 Q N -1.426 118.362 119.800 -0.020 0.000 2.633 254 Q HA 0.632 4.972 4.340 0.001 0.000 0.289 254 Q C -3.410 172.532 176.000 -0.097 0.000 0.940 254 Q CA -2.120 53.651 55.803 -0.055 0.000 0.785 254 Q CB 1.390 30.078 28.738 -0.084 0.000 1.467 254 Q HN 0.092 nan 8.270 nan 0.000 0.401 255 P HA 0.063 nan 4.420 nan 0.000 0.268 255 P C -0.173 176.940 177.300 -0.312 0.000 1.208 255 P CA 0.082 63.040 63.100 -0.237 0.000 0.777 255 P CB 0.588 31.990 31.700 -0.496 0.000 0.875 256 I N 0.857 121.184 120.570 -0.405 0.000 3.035 256 I HA 0.092 4.262 4.170 0.001 0.000 0.271 256 I C -0.115 175.624 176.117 -0.629 0.000 1.190 256 I CA 0.606 61.534 61.300 -0.621 0.000 1.472 256 I CB 0.322 37.785 38.000 -0.894 0.000 1.116 256 I HN 0.103 nan 8.210 nan 0.000 0.443 257 F N 3.067 122.944 119.950 -0.123 0.000 2.523 257 F HA 0.484 5.011 4.527 0.001 0.000 0.322 257 F C -2.304 173.439 175.800 -0.095 0.000 1.361 257 F CA -3.224 54.736 58.000 -0.066 0.000 1.151 257 F CB -0.392 38.648 39.000 0.067 0.000 1.391 257 F HN -0.066 nan 8.300 nan 0.000 0.566 258 P HA 0.705 nan 4.420 nan 0.000 0.293 258 P C -0.136 177.213 177.300 0.082 0.000 1.304 258 P CA -0.444 62.530 63.100 -0.210 0.000 0.767 258 P CB 2.238 33.618 31.700 -0.534 0.000 1.247 259 G N -0.459 108.461 108.800 0.200 0.000 2.282 259 G HA2 0.041 4.001 3.960 0.001 0.000 0.274 259 G HA3 0.041 4.001 3.960 0.001 0.000 0.274 259 G C -0.342 174.648 174.900 0.151 0.000 1.718 259 G CA -0.455 44.725 45.100 0.134 0.000 0.927 259 G HN 0.291 nan 8.290 nan 0.000 0.733 260 D N -0.269 120.184 120.400 0.088 0.000 2.224 260 D HA 0.119 4.760 4.640 0.001 0.000 0.205 260 D C 1.845 178.162 176.300 0.027 0.000 0.965 260 D CA 1.866 55.900 54.000 0.057 0.000 0.852 260 D CB 0.393 41.216 40.800 0.038 0.000 0.947 260 D HN 0.734 nan 8.370 nan 0.000 0.494 261 S N -2.326 113.387 115.700 0.022 0.000 2.667 261 S HA 0.607 5.077 4.470 0.001 0.000 0.292 261 S C 1.327 175.920 174.600 -0.012 0.000 1.126 261 S CA -0.350 57.850 58.200 -0.000 0.000 0.881 261 S CB 1.683 64.880 63.200 -0.004 0.000 1.132 261 S HN -0.003 nan 8.310 nan 0.000 0.492 262 G N 0.783 109.560 108.800 -0.037 0.000 2.459 262 G HA2 -0.138 3.823 3.960 0.001 0.000 0.217 262 G HA3 -0.138 3.823 3.960 0.001 0.000 0.217 262 G C 1.267 176.118 174.900 -0.082 0.000 1.183 262 G CA 1.104 46.157 45.100 -0.078 0.000 0.776 262 G HN 0.747 nan 8.290 nan 0.000 0.552 263 V N 1.624 121.503 119.914 -0.059 0.000 2.277 263 V HA -0.267 3.854 4.120 0.001 0.000 0.253 263 V C 2.624 178.699 176.094 -0.033 0.000 1.067 263 V CA 2.431 64.703 62.300 -0.045 0.000 1.047 263 V CB -0.491 31.320 31.823 -0.021 0.000 0.649 263 V HN 0.330 nan 8.190 nan 0.000 0.447 264 D N -0.701 119.690 120.400 -0.015 0.000 2.097 264 D HA -0.184 4.456 4.640 0.001 0.000 0.195 264 D C 2.328 178.631 176.300 0.006 0.000 0.989 264 D CA 1.377 55.378 54.000 0.001 0.000 0.827 264 D CB -0.300 40.511 40.800 0.017 0.000 0.966 264 D HN 0.550 nan 8.370 nan 0.000 0.456 265 Q N -0.181 119.624 119.800 0.007 0.000 2.061 265 Q HA -0.156 4.184 4.340 0.001 0.000 0.204 265 Q C 2.260 178.235 176.000 -0.041 0.000 0.984 265 Q CA 0.869 56.684 55.803 0.022 0.000 0.846 265 Q CB -0.113 28.634 28.738 0.015 0.000 0.902 265 Q HN 0.153 nan 8.270 nan 0.000 0.421 266 L N -0.448 120.718 121.223 -0.095 0.000 2.046 266 L HA -0.190 4.150 4.340 0.001 0.000 0.208 266 L C 2.212 179.051 176.870 -0.052 0.000 1.077 266 L CA 1.277 56.047 54.840 -0.117 0.000 0.747 266 L CB -0.771 41.194 42.059 -0.157 0.000 0.896 266 L HN 0.085 nan 8.230 nan 0.000 0.432 267 V N -0.541 119.356 119.914 -0.027 0.000 2.231 267 V HA -0.322 3.798 4.120 0.001 0.000 0.248 267 V C 2.601 178.696 176.094 0.001 0.000 1.054 267 V CA 1.855 64.150 62.300 -0.007 0.000 1.015 267 V CB -0.546 31.274 31.823 -0.003 0.000 0.638 267 V HN 0.438 nan 8.190 nan 0.000 0.444 268 E N -0.211 120.002 120.200 0.021 0.000 2.085 268 E HA -0.180 4.170 4.350 0.001 0.000 0.194 268 E C 2.128 178.774 176.600 0.077 0.000 0.994 268 E CA 1.422 57.868 56.400 0.077 0.000 0.801 268 E CB -0.406 29.387 29.700 0.155 0.000 0.743 268 E HN 0.600 nan 8.360 nan 0.000 0.453 269 I N 0.673 121.176 120.570 -0.112 0.000 2.163 269 I HA -0.276 3.894 4.170 0.001 0.000 0.243 269 I C 2.432 178.484 176.117 -0.109 0.000 1.085 269 I CA 1.050 62.101 61.300 -0.414 0.000 1.347 269 I CB -0.307 37.426 38.000 -0.444 0.000 1.044 269 I HN 0.053 nan 8.210 nan 0.000 0.408 270 I N 0.605 121.181 120.570 0.009 0.000 2.252 270 I HA -0.281 3.890 4.170 0.001 0.000 0.245 270 I C 2.451 178.575 176.117 0.013 0.000 1.102 270 I CA 1.343 62.693 61.300 0.083 0.000 1.385 270 I CB -0.401 37.645 38.000 0.077 0.000 1.064 270 I HN 0.149 nan 8.210 nan 0.000 0.414 271 K N 0.304 120.695 120.400 -0.015 0.000 2.228 271 K HA -0.196 4.125 4.320 0.001 0.000 0.205 271 K C 1.845 178.379 176.600 -0.109 0.000 1.045 271 K CA 1.879 58.139 56.287 -0.045 0.000 0.931 271 K CB -0.078 32.397 32.500 -0.042 0.000 0.727 271 K HN 0.412 nan 8.250 nan 0.000 0.458 272 V N -2.708 117.109 119.914 -0.161 0.000 2.788 272 V HA 0.012 4.133 4.120 0.001 0.000 0.241 272 V C 1.861 177.693 176.094 -0.436 0.000 1.083 272 V CA 0.392 62.461 62.300 -0.384 0.000 1.103 272 V CB -0.426 31.044 31.823 -0.588 0.000 0.800 272 V HN 0.096 nan 8.190 nan 0.000 0.476 273 L N 1.321 122.390 121.223 -0.257 0.000 2.240 273 L HA 0.485 4.826 4.340 0.001 0.000 0.211 273 L C 1.263 178.151 176.870 0.030 0.000 1.106 273 L CA 1.126 55.876 54.840 -0.151 0.000 0.793 273 L CB -0.512 41.376 42.059 -0.285 0.000 0.927 273 L HN 0.721 nan 8.230 nan 0.000 0.446 274 G N -0.345 108.496 108.800 0.068 0.000 2.663 274 G HA2 -0.190 3.771 3.960 0.001 0.000 0.686 274 G HA3 -0.190 3.771 3.960 0.001 0.000 0.686 274 G C -0.258 174.773 174.900 0.219 0.000 1.246 274 G CA -0.764 44.407 45.100 0.119 0.000 0.795 274 G HN -0.096 nan 8.290 nan 0.000 0.627 275 T N 3.696 118.323 114.554 0.122 0.000 2.934 275 T HA 0.422 4.773 4.350 0.001 0.000 0.306 275 T C -1.517 173.200 174.700 0.027 0.000 1.042 275 T CA 0.672 62.813 62.100 0.068 0.000 1.145 275 T CB 0.598 69.481 68.868 0.026 0.000 0.982 275 T HN 0.610 nan 8.240 nan 0.000 0.544 276 P HA 0.246 nan 4.420 nan 0.000 0.279 276 P C 0.116 177.324 177.300 -0.154 0.000 1.239 276 P CA -0.622 62.282 63.100 -0.327 0.000 0.789 276 P CB 0.320 31.534 31.700 -0.810 0.000 0.933 277 T N -1.431 113.072 114.554 -0.085 0.000 2.788 277 T HA 0.382 4.732 4.350 0.001 0.000 0.287 277 T C 1.713 176.363 174.700 -0.085 0.000 1.007 277 T CA 0.002 62.071 62.100 -0.051 0.000 1.005 277 T CB 0.257 69.123 68.868 -0.004 0.000 1.012 277 T HN 0.408 nan 8.240 nan 0.000 0.530 278 R N 0.786 121.246 120.500 -0.066 0.000 2.105 278 R HA -0.088 4.252 4.340 0.001 0.000 0.239 278 R C 2.180 178.434 176.300 -0.076 0.000 1.135 278 R CA 2.013 58.066 56.100 -0.078 0.000 0.967 278 R CB -1.725 28.541 30.300 -0.057 0.000 0.861 278 R HN 0.835 nan 8.270 nan 0.000 0.442 279 E N 0.776 120.949 120.200 -0.046 0.000 2.015 279 E HA -0.171 4.179 4.350 0.001 0.000 0.191 279 E C 2.247 178.825 176.600 -0.036 0.000 0.991 279 E CA 1.394 57.775 56.400 -0.031 0.000 0.802 279 E CB -0.463 29.234 29.700 -0.004 0.000 0.759 279 E HN 0.760 nan 8.360 nan 0.000 0.447 280 Q N 0.132 119.917 119.800 -0.024 0.000 2.156 280 Q HA -0.210 4.130 4.340 0.001 0.000 0.211 280 Q C 2.350 178.298 176.000 -0.086 0.000 0.995 280 Q CA 1.591 57.387 55.803 -0.011 0.000 0.877 280 Q CB -0.355 28.378 28.738 -0.008 0.000 0.920 280 Q HN 0.324 nan 8.270 nan 0.000 0.416 281 I N -0.098 120.371 120.570 -0.168 0.000 2.163 281 I HA -0.292 3.879 4.170 0.001 0.000 0.240 281 I C 2.958 178.954 176.117 -0.202 0.000 1.081 281 I CA 1.374 62.520 61.300 -0.256 0.000 1.353 281 I CB -0.669 37.145 38.000 -0.310 0.000 1.054 281 I HN 0.160 nan 8.210 nan 0.000 0.407 282 R N 1.220 121.636 120.500 -0.141 0.000 2.119 282 R HA -0.252 4.088 4.340 0.001 0.000 0.246 282 R C 1.887 178.143 176.300 -0.072 0.000 1.146 282 R CA 2.315 58.353 56.100 -0.103 0.000 0.962 282 R CB -1.897 28.362 30.300 -0.069 0.000 0.863 282 R HN 0.584 nan 8.270 nan 0.000 0.442 283 E N -0.509 119.664 120.200 -0.044 0.000 2.274 283 E HA 0.005 4.355 4.350 0.001 0.000 0.194 283 E C 2.121 178.722 176.600 0.002 0.000 0.996 283 E CA 1.115 57.511 56.400 -0.006 0.000 0.840 283 E CB -0.081 29.635 29.700 0.027 0.000 0.772 283 E HN 0.621 nan 8.360 nan 0.000 0.491 284 M N 0.196 119.777 119.600 -0.032 0.000 2.100 284 M HA -0.003 4.478 4.480 0.001 0.000 0.254 284 M C 1.101 177.395 176.300 -0.010 0.000 1.106 284 M CA 1.777 57.076 55.300 -0.003 0.000 1.127 284 M CB -0.113 32.473 32.600 -0.023 0.000 1.263 284 M HN 0.226 nan 8.290 nan 0.000 0.427 302 T N -1.202 113.559 114.554 0.345 0.000 2.995 302 T HA 0.088 4.438 4.350 0.001 0.000 0.269 302 T C 1.245 176.048 174.700 0.171 0.000 1.091 302 T CA 1.595 63.831 62.100 0.226 0.000 1.128 302 T CB -0.278 68.679 68.868 0.149 0.000 0.891 302 T HN 0.047 nan 8.240 nan 0.000 0.492 303 K N 0.523 120.998 120.400 0.125 0.000 2.593 303 K HA 0.715 5.035 4.320 0.001 0.000 0.208 303 K C 1.482 178.087 176.600 0.007 0.000 1.051 303 K CA -0.058 56.265 56.287 0.060 0.000 1.111 303 K CB -0.284 32.231 32.500 0.026 0.000 0.849 303 K HN 0.323 nan 8.250 nan 0.000 0.479 304 V N -0.436 119.494 119.914 0.026 0.000 2.627 304 V HA 0.341 4.461 4.120 0.001 0.000 0.239 304 V C 0.558 176.482 176.094 -0.283 0.000 1.077 304 V CA 0.322 62.508 62.300 -0.191 0.000 1.103 304 V CB -0.130 31.512 31.823 -0.302 0.000 0.802 304 V HN 0.564 nan 8.190 nan 0.000 0.482 305 F N 1.167 121.161 119.950 0.073 0.000 2.370 305 F HA 0.395 4.923 4.527 0.001 0.000 0.324 305 F C 0.998 176.808 175.800 0.017 0.000 1.116 305 F CA -0.617 57.403 58.000 0.033 0.000 1.123 305 F CB 0.240 39.255 39.000 0.025 0.000 1.238 305 F HN 0.033 nan 8.300 nan 0.000 0.536 306 R N 2.585 123.203 120.500 0.198 0.000 2.811 306 R HA 0.121 4.462 4.340 0.001 0.000 0.265 306 R C -2.748 173.615 176.300 0.106 0.000 1.026 306 R CA -1.044 55.123 56.100 0.111 0.000 1.142 306 R CB -0.266 30.088 30.300 0.090 0.000 1.027 306 R HN 0.243 nan 8.270 nan 0.000 0.465 307 P HA 0.077 nan 4.420 nan 0.000 0.270 307 P C -0.097 177.230 177.300 0.045 0.000 1.223 307 P CA 0.982 64.115 63.100 0.055 0.000 0.785 307 P CB 0.427 32.151 31.700 0.039 0.000 0.923 308 R N -1.284 119.237 120.500 0.035 0.000 3.989 308 R HA -0.174 4.166 4.340 0.001 0.000 0.377 308 R C 0.587 176.898 176.300 0.018 0.000 1.158 308 R CA 1.706 57.820 56.100 0.023 0.000 1.035 308 R CB -3.227 27.086 30.300 0.022 0.000 1.557 308 R HN 0.740 nan 8.270 nan 0.000 0.551 309 T N 2.044 116.611 114.554 0.021 0.000 2.780 309 T HA 0.530 4.880 4.350 0.001 0.000 0.294 309 T C -2.278 172.398 174.700 -0.041 0.000 0.949 309 T CA -1.313 60.783 62.100 -0.006 0.000 1.074 309 T CB 0.989 69.859 68.868 0.003 0.000 0.910 309 T HN 0.426 nan 8.240 nan 0.000 0.501 310 P HA 0.044 nan 4.420 nan 0.000 0.261 310 P C -2.186 175.058 177.300 -0.094 0.000 1.165 310 P CA -1.029 62.053 63.100 -0.029 0.000 0.759 310 P CB 0.088 31.815 31.700 0.045 0.000 0.772 311 P HA -0.078 nan 4.420 nan 0.000 0.225 311 P C 1.022 178.271 177.300 -0.086 0.000 1.156 311 P CA 1.142 64.199 63.100 -0.072 0.000 0.787 311 P CB 0.214 31.896 31.700 -0.030 0.000 0.802 312 E N 0.330 120.514 120.200 -0.026 0.000 2.106 312 E HA -0.079 4.272 4.350 0.001 0.000 0.192 312 E C 2.166 178.654 176.600 -0.187 0.000 0.984 312 E CA 1.426 57.856 56.400 0.050 0.000 0.806 312 E CB -1.295 28.525 29.700 0.200 0.000 0.750 312 E HN 0.166 nan 8.360 nan 0.000 0.458 313 A N 0.653 123.209 122.820 -0.440 0.000 1.898 313 A HA -0.117 4.203 4.320 0.001 0.000 0.216 313 A C 2.214 179.277 177.584 -0.867 0.000 1.181 313 A CA 1.107 52.500 52.037 -1.073 0.000 0.620 313 A CB -0.588 17.793 19.000 -1.033 0.000 0.819 313 A HN 0.210 nan 8.150 nan 0.000 0.442 314 I N -0.326 119.853 120.570 -0.653 0.000 2.394 314 I HA -0.218 3.953 4.170 0.001 0.000 0.251 314 I C 2.908 178.678 176.117 -0.578 0.000 1.136 314 I CA 0.856 61.775 61.300 -0.634 0.000 1.425 314 I CB -0.391 37.413 38.000 -0.327 0.000 1.079 314 I HN 0.349 nan 8.210 nan 0.000 0.425 315 A N 1.188 123.769 122.820 -0.398 0.000 1.858 315 A HA -0.214 4.107 4.320 0.001 0.000 0.216 315 A C 2.278 179.614 177.584 -0.414 0.000 1.190 315 A CA 1.516 53.379 52.037 -0.291 0.000 0.617 315 A CB -0.884 18.087 19.000 -0.049 0.000 0.827 315 A HN 0.359 nan 8.150 nan 0.000 0.443 316 L N 0.070 120.914 121.223 -0.631 0.000 2.012 316 L HA -0.220 4.120 4.340 0.001 0.000 0.210 316 L C 2.519 179.062 176.870 -0.546 0.000 1.073 316 L CA 2.318 56.675 54.840 -0.804 0.000 0.748 316 L CB -0.965 40.467 42.059 -1.045 0.000 0.891 316 L HN 0.492 nan 8.230 nan 0.000 0.431 317 C N -0.410 118.518 119.300 -0.621 0.000 2.385 317 C HA -0.221 4.240 4.460 0.001 0.000 0.275 317 C C 3.212 177.853 174.990 -0.582 0.000 1.207 317 C CA 1.413 60.090 59.018 -0.568 0.000 1.760 317 C CB -1.489 25.819 27.740 -0.719 0.000 2.051 317 C HN 0.837 nan 8.230 nan 0.000 0.467 318 S N 0.694 115.897 115.700 -0.828 0.000 2.399 318 S HA -0.124 4.347 4.470 0.001 0.000 0.231 318 S C 1.658 176.130 174.600 -0.213 0.000 1.022 318 S CA 1.060 58.880 58.200 -0.633 0.000 0.983 318 S CB -0.383 62.379 63.200 -0.730 0.000 0.803 318 S HN 0.585 nan 8.310 nan 0.000 0.480 319 R N 0.565 120.938 120.500 -0.212 0.000 2.310 319 R HA 0.403 4.743 4.340 0.001 0.000 0.202 319 R C 1.473 177.743 176.300 -0.051 0.000 0.933 319 R CA 0.156 56.203 56.100 -0.087 0.000 1.054 319 R CB -0.563 29.693 30.300 -0.073 0.000 0.985 319 R HN 0.479 nan 8.270 nan 0.000 0.489 320 L N -0.418 120.757 121.223 -0.081 0.000 2.467 320 L HA 0.223 4.563 4.340 0.001 0.000 0.213 320 L C 0.799 177.682 176.870 0.022 0.000 1.053 320 L CA 0.263 55.098 54.840 -0.009 0.000 0.847 320 L CB 0.211 42.260 42.059 -0.017 0.000 1.075 320 L HN -0.049 nan 8.230 nan 0.000 0.479 321 L N 1.843 123.027 121.223 -0.065 0.000 2.512 321 L HA 0.255 4.595 4.340 0.001 0.000 0.247 321 L C -0.405 176.585 176.870 0.200 0.000 1.204 321 L CA -0.019 54.695 54.840 -0.210 0.000 1.153 321 L CB 0.000 41.892 42.059 -0.279 0.000 1.415 321 L HN 0.145 nan 8.230 nan 0.000 0.406 322 E N 0.251 120.683 120.200 0.387 0.000 2.212 322 E HA 0.162 4.513 4.350 0.001 0.000 0.268 322 E C 0.061 176.865 176.600 0.339 0.000 0.902 322 E CA -0.684 55.887 56.400 0.284 0.000 0.779 322 E CB 1.909 31.736 29.700 0.212 0.000 1.172 322 E HN 0.276 nan 8.360 nan 0.000 0.409 323 Y N 1.357 121.830 120.300 0.288 0.000 2.081 323 Y HA -0.184 4.367 4.550 0.001 0.000 0.280 323 Y C 1.415 177.383 175.900 0.113 0.000 1.163 323 Y CA 0.886 59.079 58.100 0.155 0.000 1.135 323 Y CB 0.105 38.636 38.460 0.118 0.000 0.970 323 Y HN 0.289 nan 8.280 nan 0.000 0.498 324 T N 2.874 117.604 114.554 0.294 0.000 2.751 324 T HA 0.014 4.364 4.350 0.001 0.000 0.290 324 T C -1.831 172.973 174.700 0.174 0.000 0.919 324 T CA -1.015 61.197 62.100 0.186 0.000 1.136 324 T CB 0.841 69.799 68.868 0.151 0.000 0.875 324 T HN 0.111 nan 8.240 nan 0.000 0.532 325 P HA -0.088 nan 4.420 nan 0.000 0.218 325 P C 1.620 178.998 177.300 0.130 0.000 1.148 325 P CA 0.861 64.049 63.100 0.146 0.000 0.822 325 P CB 0.140 31.909 31.700 0.115 0.000 0.784 326 T N -2.141 112.475 114.554 0.104 0.000 3.160 326 T HA 0.165 4.516 4.350 0.001 0.000 0.257 326 T C 1.424 176.175 174.700 0.085 0.000 1.147 326 T CA 0.808 62.959 62.100 0.084 0.000 1.064 326 T CB -0.565 68.340 68.868 0.062 0.000 0.949 326 T HN -0.022 nan 8.240 nan 0.000 0.526 327 A N 0.505 123.388 122.820 0.105 0.000 2.220 327 A HA 0.373 4.694 4.320 0.001 0.000 0.211 327 A C 1.100 178.744 177.584 0.100 0.000 1.176 327 A CA -0.262 51.834 52.037 0.098 0.000 0.834 327 A CB 0.059 19.125 19.000 0.110 0.000 0.868 327 A HN 0.420 nan 8.150 nan 0.000 0.488 328 R N -0.100 120.475 120.500 0.125 0.000 2.594 328 R HA 0.339 4.679 4.340 0.001 0.000 0.272 328 R C -0.573 175.777 176.300 0.083 0.000 1.074 328 R CA -0.651 55.523 56.100 0.124 0.000 1.105 328 R CB 0.322 30.734 30.300 0.187 0.000 1.008 328 R HN 0.183 nan 8.270 nan 0.000 0.472 329 L N 1.275 122.524 121.223 0.044 0.000 2.482 329 L HA 0.030 4.371 4.340 0.001 0.000 0.273 329 L C 1.062 177.945 176.870 0.020 0.000 1.228 329 L CA 0.712 55.556 54.840 0.007 0.000 0.827 329 L CB 0.264 42.289 42.059 -0.058 0.000 1.099 329 L HN 0.789 nan 8.230 nan 0.000 0.494 330 T N -1.266 113.293 114.554 0.008 0.000 2.934 330 T HA 0.403 4.754 4.350 0.001 0.000 0.283 330 T C -1.914 172.775 174.700 -0.019 0.000 1.005 330 T CA -1.801 60.324 62.100 0.043 0.000 1.041 330 T CB 1.359 70.253 68.868 0.044 0.000 1.042 330 T HN 0.400 nan 8.240 nan 0.000 0.505 331 P HA -0.101 nan 4.420 nan 0.000 0.216 331 P C 1.693 178.938 177.300 -0.091 0.000 1.157 331 P CA 1.089 64.195 63.100 0.011 0.000 0.880 331 P CB -0.040 31.693 31.700 0.055 0.000 0.791 332 L N -0.798 120.390 121.223 -0.058 0.000 2.093 332 L HA -0.177 4.163 4.340 0.001 0.000 0.208 332 L C 2.299 179.116 176.870 -0.089 0.000 1.085 332 L CA 1.563 56.350 54.840 -0.088 0.000 0.755 332 L CB -0.761 41.242 42.059 -0.093 0.000 0.904 332 L HN 0.055 nan 8.230 nan 0.000 0.435 333 E N -0.066 120.090 120.200 -0.075 0.000 2.150 333 E HA -0.170 4.180 4.350 0.001 0.000 0.193 333 E C 2.245 178.813 176.600 -0.054 0.000 0.985 333 E CA 0.950 57.323 56.400 -0.044 0.000 0.814 333 E CB -0.091 29.593 29.700 -0.026 0.000 0.752 333 E HN 0.490 nan 8.360 nan 0.000 0.466 334 A N 0.772 123.456 122.820 -0.226 0.000 1.898 334 A HA -0.171 4.149 4.320 0.001 0.000 0.216 334 A C 2.369 179.906 177.584 -0.078 0.000 1.181 334 A CA 0.996 52.784 52.037 -0.414 0.000 0.620 334 A CB -0.801 17.289 19.000 -1.517 0.000 0.819 334 A HN 0.356 nan 8.150 nan 0.000 0.442 335 C N -0.910 118.288 119.300 -0.170 0.000 2.422 335 C HA 0.076 4.537 4.460 0.001 0.000 0.279 335 C C 2.931 178.071 174.990 0.251 0.000 1.305 335 C CA 0.870 59.820 59.018 -0.113 0.000 1.757 335 C CB -1.224 26.399 27.740 -0.195 0.000 1.962 335 C HN 0.668 nan 8.230 nan 0.000 0.499 336 A N -1.284 121.651 122.820 0.191 0.000 2.278 336 A HA 0.125 4.446 4.320 0.001 0.000 0.212 336 A C 0.507 178.227 177.584 0.226 0.000 1.213 336 A CA 0.033 52.189 52.037 0.198 0.000 0.840 336 A CB -0.729 18.316 19.000 0.075 0.000 0.866 336 A HN 0.779 nan 8.150 nan 0.000 0.489 337 H N 0.312 119.540 119.070 0.262 0.000 2.790 337 H HA 0.209 4.765 4.556 0.001 0.000 0.358 337 H C 1.763 177.206 175.328 0.192 0.000 1.103 337 H CA 0.695 56.858 56.048 0.193 0.000 1.426 337 H CB 1.000 30.869 29.762 0.178 0.000 1.424 337 H HN 0.268 nan 8.280 nan 0.000 0.599 338 S N 4.128 119.634 115.700 -0.323 0.000 2.402 338 S HA -0.271 4.199 4.470 0.001 0.000 0.233 338 S C 2.072 176.716 174.600 0.074 0.000 1.030 338 S CA 1.205 59.343 58.200 -0.103 0.000 1.003 338 S CB -0.612 62.469 63.200 -0.199 0.000 0.813 338 S HN 0.694 nan 8.310 nan 0.000 0.477 339 F N 2.105 122.117 119.950 0.103 0.000 2.287 339 F HA 0.006 4.534 4.527 0.001 0.000 0.301 339 F C 0.910 176.501 175.800 -0.349 0.000 1.069 339 F CA 0.534 58.425 58.000 -0.181 0.000 1.372 339 F CB -0.494 38.258 39.000 -0.413 0.000 1.056 339 F HN 0.196 nan 8.300 nan 0.000 0.523 340 F N -0.304 119.660 119.950 0.023 0.000 2.639 340 F HA 0.154 4.682 4.527 0.001 0.000 0.300 340 F C 1.674 177.431 175.800 -0.073 0.000 1.109 340 F CA -0.394 57.553 58.000 -0.087 0.000 1.335 340 F CB -0.648 38.450 39.000 0.162 0.000 1.014 340 F HN -0.162 nan 8.300 nan 0.000 0.537 341 D N 0.638 121.063 120.400 0.041 0.000 2.144 341 D HA -0.192 4.448 4.640 0.001 0.000 0.199 341 D C 2.185 178.482 176.300 -0.005 0.000 0.984 341 D CA 1.086 55.104 54.000 0.030 0.000 0.834 341 D CB -0.076 40.722 40.800 -0.003 0.000 0.955 341 D HN 0.386 nan 8.370 nan 0.000 0.465 342 E N 0.319 120.475 120.200 -0.074 0.000 2.097 342 E HA -0.165 4.185 4.350 0.001 0.000 0.196 342 E C 2.221 178.793 176.600 -0.047 0.000 1.000 342 E CA 0.610 56.960 56.400 -0.083 0.000 0.804 342 E CB -0.068 29.540 29.700 -0.152 0.000 0.740 342 E HN 0.265 nan 8.360 nan 0.000 0.454 343 L N -0.063 121.129 121.223 -0.052 0.000 2.191 343 L HA -0.158 4.183 4.340 0.001 0.000 0.212 343 L C 2.640 179.597 176.870 0.143 0.000 1.103 343 L CA 0.989 55.797 54.840 -0.053 0.000 0.769 343 L CB -0.331 41.597 42.059 -0.219 0.000 0.908 343 L HN 0.067 nan 8.230 nan 0.000 0.438 344 R N -0.398 120.200 120.500 0.164 0.000 2.193 344 R HA -0.037 4.303 4.340 0.001 0.000 0.213 344 R C 0.729 177.145 176.300 0.194 0.000 1.055 344 R CA -0.034 56.191 56.100 0.208 0.000 0.995 344 R CB -0.117 30.236 30.300 0.088 0.000 0.893 344 R HN 0.282 nan 8.270 nan 0.000 0.459 345 D N 0.994 121.459 120.400 0.110 0.000 2.506 345 D HA -0.057 4.583 4.640 0.001 0.000 0.234 345 D C -1.479 174.838 176.300 0.028 0.000 1.143 345 D CA -0.966 53.066 54.000 0.053 0.000 0.871 345 D CB 1.287 42.081 40.800 -0.011 0.000 1.190 345 D HN 0.025 nan 8.370 nan 0.000 0.459 346 P HA -0.030 nan 4.420 nan 0.000 0.227 346 P C 0.229 177.354 177.300 -0.292 0.000 1.161 346 P CA 0.780 63.518 63.100 -0.603 0.000 0.788 346 P CB 0.265 31.499 31.700 -0.777 0.000 0.822 347 N N -0.513 118.090 118.700 -0.162 0.000 2.336 347 N HA 0.056 4.796 4.740 0.001 0.000 0.189 347 N C 0.435 175.895 175.510 -0.082 0.000 1.113 347 N CA -0.252 52.732 53.050 -0.111 0.000 0.858 347 N CB 0.239 38.673 38.487 -0.087 0.000 0.970 347 N HN -0.029 nan 8.380 nan 0.000 0.471 348 V N 1.469 121.340 119.914 -0.072 0.000 2.715 348 V HA 0.133 4.254 4.120 0.001 0.000 0.299 348 V C -0.263 175.791 176.094 -0.067 0.000 1.054 348 V CA 0.374 62.633 62.300 -0.068 0.000 1.077 348 V CB 0.616 32.401 31.823 -0.062 0.000 0.972 348 V HN 0.142 nan 8.190 nan 0.000 0.484 349 K N 5.202 125.554 120.400 -0.080 0.000 2.499 349 K HA 0.542 4.863 4.320 0.001 0.000 0.277 349 K C -1.438 175.101 176.600 -0.101 0.000 1.025 349 K CA -0.980 55.263 56.287 -0.073 0.000 0.900 349 K CB 1.877 34.343 32.500 -0.055 0.000 1.494 349 K HN 0.487 nan 8.250 nan 0.000 0.442 350 L N 2.625 123.798 121.223 -0.083 0.000 2.418 350 L HA 0.198 4.538 4.340 0.001 0.000 0.265 350 L C -1.106 175.713 176.870 -0.086 0.000 1.143 350 L CA -1.641 53.135 54.840 -0.107 0.000 0.809 350 L CB 0.368 42.413 42.059 -0.022 0.000 1.124 350 L HN 0.502 nan 8.230 nan 0.000 0.456 351 P HA -0.232 nan 4.420 nan 0.000 0.218 351 P C 0.936 178.234 177.300 -0.003 0.000 1.146 351 P CA 1.416 64.482 63.100 -0.057 0.000 0.820 351 P CB 0.109 31.790 31.700 -0.032 0.000 0.778 352 N N 0.114 118.829 118.700 0.024 0.000 2.137 352 N HA -0.159 4.581 4.740 0.001 0.000 0.190 352 N C 1.695 177.212 175.510 0.012 0.000 1.017 352 N CA 2.397 55.469 53.050 0.036 0.000 0.859 352 N CB -0.723 37.798 38.487 0.055 0.000 1.002 352 N HN 0.325 nan 8.380 nan 0.000 0.428 353 G N -0.722 108.075 108.800 -0.005 0.000 2.259 353 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 353 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 353 G C 0.221 175.114 174.900 -0.011 0.000 1.001 353 G CA 0.161 45.254 45.100 -0.011 0.000 0.627 353 G HN 0.464 nan 8.290 nan 0.000 0.501 354 R N 1.004 121.502 120.500 -0.003 0.000 2.726 354 R HA 0.433 4.773 4.340 0.001 0.000 0.272 354 R C -0.210 176.082 176.300 -0.013 0.000 1.097 354 R CA -0.236 55.863 56.100 -0.003 0.000 1.198 354 R CB 0.436 30.741 30.300 0.008 0.000 1.114 354 R HN 0.264 nan 8.270 nan 0.000 0.550 355 D N 0.528 120.921 120.400 -0.013 0.000 2.354 355 D HA 0.039 4.679 4.640 0.001 0.000 0.247 355 D C 0.031 176.316 176.300 -0.026 0.000 1.138 355 D CA 0.133 54.121 54.000 -0.020 0.000 0.958 355 D CB 1.225 42.017 40.800 -0.012 0.000 1.144 355 D HN 0.490 nan 8.370 nan 0.000 0.458 356 T N -0.879 113.650 114.554 -0.041 0.000 2.868 356 T HA 0.341 4.692 4.350 0.001 0.000 0.292 356 T C -2.065 172.592 174.700 -0.071 0.000 1.028 356 T CA -1.227 60.834 62.100 -0.064 0.000 1.059 356 T CB 1.241 70.046 68.868 -0.105 0.000 0.991 356 T HN 0.183 nan 8.240 nan 0.000 0.531 357 P HA 0.329 nan 4.420 nan 0.000 0.275 357 P C -0.329 176.879 177.300 -0.154 0.000 1.266 357 P CA -0.596 62.455 63.100 -0.083 0.000 0.793 357 P CB 0.145 31.814 31.700 -0.052 0.000 1.074 358 A N 0.843 123.572 122.820 -0.152 0.000 2.540 358 A HA 0.188 4.508 4.320 0.001 0.000 0.239 358 A C 0.978 178.357 177.584 -0.341 0.000 1.061 358 A CA 0.250 52.156 52.037 -0.218 0.000 0.758 358 A CB -0.834 18.062 19.000 -0.174 0.000 0.991 358 A HN 0.586 nan 8.150 nan 0.000 0.502 359 L N 0.823 121.677 121.223 -0.616 0.000 3.128 359 L HA 0.198 4.538 4.340 0.001 0.000 0.277 359 L C 0.265 176.651 176.870 -0.807 0.000 1.171 359 L CA 0.237 54.641 54.840 -0.728 0.000 1.008 359 L CB 0.215 41.603 42.059 -1.118 0.000 1.442 359 L HN 0.751 nan 8.230 nan 0.000 0.584 360 F N -0.373 119.453 119.950 -0.208 0.000 2.706 360 F HA 0.169 4.696 4.527 0.001 0.000 0.308 360 F C 1.332 177.003 175.800 -0.215 0.000 1.095 360 F CA -0.811 57.081 58.000 -0.179 0.000 1.244 360 F CB -0.240 38.755 39.000 -0.009 0.000 1.063 360 F HN 0.082 nan 8.300 nan 0.000 0.582 361 N N 1.589 120.192 118.700 -0.162 0.000 3.167 361 N HA -0.078 4.663 4.740 0.001 0.000 0.318 361 N C -0.437 174.986 175.510 -0.144 0.000 1.268 361 N CA 0.047 53.037 53.050 -0.100 0.000 1.197 361 N CB -1.086 37.330 38.487 -0.118 0.000 1.464 361 N HN 0.012 nan 8.380 nan 0.000 0.555 362 F N 0.910 120.889 119.950 0.049 0.000 2.485 362 F HA 0.185 4.712 4.527 0.001 0.000 0.327 362 F C 1.805 177.620 175.800 0.025 0.000 1.203 362 F CA -0.039 57.985 58.000 0.040 0.000 1.295 362 F CB 0.539 39.581 39.000 0.069 0.000 1.191 362 F HN 0.193 nan 8.300 nan 0.000 0.588 363 T N -3.554 111.168 114.554 0.280 0.000 2.926 363 T HA 0.331 4.681 4.350 0.001 0.000 0.289 363 T C 0.914 175.703 174.700 0.148 0.000 1.054 363 T CA -0.052 62.149 62.100 0.168 0.000 1.015 363 T CB 1.306 70.258 68.868 0.140 0.000 1.167 363 T HN 0.675 nan 8.240 nan 0.000 0.526 364 T N -1.404 113.213 114.554 0.105 0.000 2.788 364 T HA -0.187 4.163 4.350 0.001 0.000 0.268 364 T C 1.876 176.616 174.700 0.067 0.000 1.044 364 T CA 1.556 63.699 62.100 0.072 0.000 1.139 364 T CB -0.637 68.268 68.868 0.061 0.000 0.867 364 T HN 0.575 nan 8.240 nan 0.000 0.454 365 Q N 1.693 121.548 119.800 0.091 0.000 2.061 365 Q HA -0.140 4.201 4.340 0.001 0.000 0.204 365 Q C 2.218 178.241 176.000 0.039 0.000 0.984 365 Q CA 2.132 57.966 55.803 0.052 0.000 0.846 365 Q CB -0.470 28.338 28.738 0.118 0.000 0.902 365 Q HN 0.782 nan 8.270 nan 0.000 0.421 366 E N -0.555 119.740 120.200 0.158 0.000 2.047 366 E HA -0.128 4.223 4.350 0.001 0.000 0.191 366 E C 1.802 178.446 176.600 0.073 0.000 0.987 366 E CA 1.295 57.812 56.400 0.195 0.000 0.799 366 E CB -0.115 29.817 29.700 0.387 0.000 0.752 366 E HN 0.369 nan 8.360 nan 0.000 0.449 367 L N 1.396 122.637 121.223 0.030 0.000 2.599 367 L HA -0.017 4.323 4.340 0.001 0.000 0.230 367 L C 2.435 179.280 176.870 -0.042 0.000 1.141 367 L CA 0.235 55.035 54.840 -0.066 0.000 0.877 367 L CB -0.352 41.649 42.059 -0.096 0.000 1.009 367 L HN 0.095 nan 8.230 nan 0.000 0.447 368 S N -0.151 115.539 115.700 -0.017 0.000 2.374 368 S HA -0.294 4.176 4.470 0.001 0.000 0.227 368 S C 2.270 176.859 174.600 -0.019 0.000 1.037 368 S CA 1.598 59.789 58.200 -0.015 0.000 1.024 368 S CB -0.783 62.409 63.200 -0.015 0.000 0.861 368 S HN 0.579 nan 8.310 nan 0.000 0.456 369 S N 1.870 117.558 115.700 -0.021 0.000 2.402 369 S HA -0.130 4.340 4.470 0.001 0.000 0.233 369 S C 0.914 175.503 174.600 -0.018 0.000 1.030 369 S CA 1.354 59.546 58.200 -0.012 0.000 1.003 369 S CB -0.611 62.588 63.200 -0.002 0.000 0.813 369 S HN 0.690 nan 8.310 nan 0.000 0.477 370 N N 0.115 118.794 118.700 -0.034 0.000 3.029 370 N HA 0.261 5.001 4.740 0.001 0.000 0.198 370 N C -2.830 172.646 175.510 -0.057 0.000 1.444 370 N CA -1.107 51.920 53.050 -0.038 0.000 0.784 370 N CB 0.783 39.247 38.487 -0.038 0.000 1.539 370 N HN -0.062 nan 8.380 nan 0.000 0.582 371 P HA -0.146 nan 4.420 nan 0.000 0.219 371 P C -1.433 175.830 177.300 -0.060 0.000 1.161 371 P CA 1.646 64.715 63.100 -0.052 0.000 0.909 371 P CB -0.502 31.181 31.700 -0.028 0.000 0.793 372 P HA -0.128 nan 4.420 nan 0.000 0.224 372 P C 1.287 178.553 177.300 -0.057 0.000 1.142 372 P CA 1.124 64.197 63.100 -0.044 0.000 0.778 372 P CB -0.567 31.115 31.700 -0.031 0.000 0.764 373 L N -1.024 120.152 121.223 -0.078 0.000 2.465 373 L HA 0.002 4.343 4.340 0.001 0.000 0.224 373 L C 2.442 179.240 176.870 -0.119 0.000 1.145 373 L CA 0.612 55.397 54.840 -0.092 0.000 0.834 373 L CB -0.673 41.321 42.059 -0.108 0.000 0.944 373 L HN -0.034 nan 8.230 nan 0.000 0.451 374 A N 0.091 122.833 122.820 -0.130 0.000 2.070 374 A HA -0.193 4.128 4.320 0.001 0.000 0.220 374 A C 2.338 179.880 177.584 -0.070 0.000 1.159 374 A CA 1.891 53.851 52.037 -0.128 0.000 0.656 374 A CB -0.710 18.233 19.000 -0.095 0.000 0.800 374 A HN 0.511 nan 8.150 nan 0.000 0.453 375 T N -2.566 111.954 114.554 -0.058 0.000 3.051 375 T HA 0.061 4.412 4.350 0.001 0.000 0.269 375 T C 1.531 176.205 174.700 -0.044 0.000 1.127 375 T CA 1.438 63.510 62.100 -0.046 0.000 1.107 375 T CB -0.350 68.495 68.868 -0.038 0.000 0.898 375 T HN 0.426 nan 8.240 nan 0.000 0.517 376 I N -0.588 119.959 120.570 -0.039 0.000 3.443 376 I HA 0.215 4.386 4.170 0.001 0.000 0.277 376 I C 2.272 178.397 176.117 0.013 0.000 1.169 376 I CA 0.019 61.309 61.300 -0.016 0.000 1.419 376 I CB -0.035 37.964 38.000 -0.003 0.000 1.331 376 I HN 0.106 nan 8.210 nan 0.000 0.458 377 L N 1.394 122.622 121.223 0.009 0.000 2.042 377 L HA -0.117 4.224 4.340 0.001 0.000 0.210 377 L C 0.975 177.983 176.870 0.230 0.000 1.076 377 L CA 1.398 56.303 54.840 0.109 0.000 0.749 377 L CB -0.193 41.743 42.059 -0.205 0.000 0.893 377 L HN 0.162 nan 8.230 nan 0.000 0.432 378 I N 1.903 122.516 120.570 0.071 0.000 2.287 378 I HA 0.184 4.354 4.170 0.001 0.000 0.290 378 I C -2.013 173.964 176.117 -0.234 0.000 1.069 378 I CA -1.902 59.386 61.300 -0.021 0.000 1.237 378 I CB 0.977 39.004 38.000 0.044 0.000 1.418 378 I HN -0.107 nan 8.210 nan 0.000 0.481 379 P HA 0.187 nan 4.420 nan 0.000 0.271 379 P C -2.328 174.682 177.300 -0.483 0.000 1.218 379 P CA -1.286 61.507 63.100 -0.513 0.000 0.780 379 P CB 0.666 31.922 31.700 -0.740 0.000 0.901 380 P HA -0.274 nan 4.420 nan 0.000 0.216 380 P C 1.457 178.663 177.300 -0.157 0.000 1.167 380 P CA 2.314 65.319 63.100 -0.159 0.000 0.933 380 P CB -0.805 30.853 31.700 -0.070 0.000 0.793 381 H N -1.242 117.760 119.070 -0.113 0.000 2.460 381 H HA -0.042 4.514 4.556 0.001 0.000 0.297 381 H C 1.613 176.889 175.328 -0.086 0.000 1.103 381 H CA 1.454 57.450 56.048 -0.087 0.000 1.292 381 H CB -1.292 28.424 29.762 -0.077 0.000 1.376 381 H HN 0.100 nan 8.280 nan 0.000 0.531 382 A N 0.668 123.193 122.820 -0.492 0.000 2.168 382 A HA 0.017 4.337 4.320 0.001 0.000 0.215 382 A C 1.756 179.267 177.584 -0.122 0.000 1.152 382 A CA 0.783 52.647 52.037 -0.289 0.000 0.716 382 A CB -0.236 18.479 19.000 -0.475 0.000 0.794 382 A HN 0.420 nan 8.150 nan 0.000 0.465 383 R N -0.556 119.876 120.500 -0.113 0.000 2.702 383 R HA 0.483 4.823 4.340 0.001 0.000 0.314 383 R C -0.470 175.815 176.300 -0.024 0.000 1.152 383 R CA 0.002 56.068 56.100 -0.056 0.000 1.097 383 R CB 0.002 30.265 30.300 -0.063 0.000 1.343 383 R HN 0.475 nan 8.270 nan 0.000 0.575 384 I N 0.000 120.565 120.570 -0.008 0.000 2.984 384 I HA 0.000 4.170 4.170 0.001 0.000 0.288 384 I CA 0.000 61.305 61.300 0.008 0.000 1.566 384 I CB 0.000 38.013 38.000 0.022 0.000 1.214 384 I HN 0.000 nan 8.210 nan 0.000 0.494