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 2ixk_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSMKATRLA IPDVILFEPR VFGDDRGFFF ESYNQRAFEE ACGHPVSFVQ DATA SEQUENCE DNHSRSARGV LRGLHYQIRQ AQGKLVRATL GEVFDVAVDL RRGSPTFGQW DATA SEQUENCE VGERLSAENK RQMWIPAGFA HGFVVLSEYA EFLYKTTDFW APEHERCIVW DATA SEQUENCE NDPELKIDWP LQDAPLLSEK DRQGKAFADA DCFP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.617 174.600 0.029 0.000 1.055 1 S CA 0.000 58.242 58.200 0.071 0.000 1.107 1 S CB 0.000 63.232 63.200 0.054 0.000 0.593 2 M N 1.440 121.042 119.600 0.003 0.000 2.686 2 M HA 0.814 5.294 4.480 -0.001 0.000 0.262 2 M C 0.391 176.672 176.300 -0.032 0.000 1.139 2 M CA -0.433 54.846 55.300 -0.036 0.000 0.928 2 M CB 1.736 34.284 32.600 -0.086 0.000 1.482 2 M HN 0.580 nan 8.290 nan 0.000 0.545 3 S N -0.292 115.381 115.700 -0.046 0.000 2.611 3 S HA 0.445 4.915 4.470 -0.001 0.000 0.268 3 S C -1.223 173.364 174.600 -0.022 0.000 1.156 3 S CA -0.860 57.329 58.200 -0.018 0.000 0.817 3 S CB 1.428 64.635 63.200 0.012 0.000 1.122 3 S HN 0.686 nan 8.310 nan 0.000 0.466 4 M N 2.713 122.322 119.600 0.015 0.000 2.245 4 M HA 0.196 4.675 4.480 -0.001 0.000 0.335 4 M C -1.005 175.318 176.300 0.038 0.000 1.155 4 M CA 0.942 56.269 55.300 0.044 0.000 1.055 4 M CB -0.519 32.142 32.600 0.102 0.000 1.670 4 M HN 0.589 nan 8.290 nan 0.000 0.447 5 K N 3.331 123.751 120.400 0.034 0.000 2.221 5 K HA 0.736 5.056 4.320 -0.001 0.000 0.258 5 K C -1.154 175.428 176.600 -0.030 0.000 0.944 5 K CA -0.628 55.654 56.287 -0.009 0.000 0.823 5 K CB 1.933 34.410 32.500 -0.037 0.000 1.113 5 K HN 0.758 nan 8.250 nan 0.000 0.431 6 A N 1.796 124.539 122.820 -0.128 0.000 2.371 6 A HA 0.661 4.980 4.320 -0.001 0.000 0.311 6 A C -0.978 176.435 177.584 -0.285 0.000 1.068 6 A CA -0.625 51.191 52.037 -0.370 0.000 0.744 6 A CB 1.452 20.166 19.000 -0.477 0.000 1.239 6 A HN 0.555 nan 8.150 nan 0.000 0.435 7 T N 2.409 116.772 114.554 -0.318 0.000 2.949 7 T HA 0.365 4.715 4.350 -0.001 0.000 0.300 7 T C -0.259 174.328 174.700 -0.189 0.000 0.988 7 T CA -0.507 61.475 62.100 -0.195 0.000 0.993 7 T CB 0.927 69.715 68.868 -0.134 0.000 0.984 7 T HN 0.680 nan 8.240 nan 0.000 0.442 8 R N 2.435 122.850 120.500 -0.142 0.000 2.491 8 R HA 0.427 4.767 4.340 -0.001 0.000 0.283 8 R C 0.280 176.534 176.300 -0.076 0.000 1.072 8 R CA -0.330 55.709 56.100 -0.101 0.000 1.048 8 R CB 0.570 30.830 30.300 -0.066 0.000 0.983 8 R HN 0.507 nan 8.270 nan 0.000 0.450 9 L N 1.223 122.408 121.223 -0.064 0.000 2.567 9 L HA 0.223 4.563 4.340 -0.001 0.000 0.238 9 L C 1.718 178.564 176.870 -0.042 0.000 1.168 9 L CA -0.214 54.593 54.840 -0.055 0.000 0.817 9 L CB 0.327 42.353 42.059 -0.055 0.000 1.409 9 L HN 0.732 nan 8.230 nan 0.000 0.502 10 A N 0.410 123.201 122.820 -0.049 0.000 2.019 10 A HA 0.010 4.329 4.320 -0.001 0.000 0.219 10 A C 1.045 178.616 177.584 -0.022 0.000 1.164 10 A CA 1.056 53.064 52.037 -0.049 0.000 0.644 10 A CB -0.626 18.323 19.000 -0.084 0.000 0.805 10 A HN 0.484 nan 8.150 nan 0.000 0.449 11 I N 1.172 121.744 120.570 0.004 0.000 2.287 11 I HA 0.153 4.323 4.170 -0.001 0.000 0.290 11 I C -1.535 174.614 176.117 0.054 0.000 1.069 11 I CA -1.895 59.446 61.300 0.068 0.000 1.237 11 I CB 1.513 39.616 38.000 0.171 0.000 1.418 11 I HN 0.086 nan 8.210 nan 0.000 0.481 12 P HA -0.136 nan 4.420 nan 0.000 0.222 12 P C 0.654 177.977 177.300 0.038 0.000 1.147 12 P CA 1.154 64.269 63.100 0.026 0.000 0.790 12 P CB 0.260 31.977 31.700 0.028 0.000 0.780 13 D N -0.531 119.913 120.400 0.074 0.000 2.348 13 D HA -0.003 4.637 4.640 -0.001 0.000 0.216 13 D C 0.499 176.764 176.300 -0.057 0.000 0.970 13 D CA 0.470 54.517 54.000 0.078 0.000 0.889 13 D CB -0.019 40.869 40.800 0.147 0.000 0.912 13 D HN 0.071 nan 8.370 nan 0.000 0.524 14 V N 1.979 121.807 119.914 -0.143 0.000 2.432 14 V HA 0.263 4.382 4.120 -0.001 0.000 0.275 14 V C 0.433 176.491 176.094 -0.060 0.000 1.043 14 V CA -0.398 61.770 62.300 -0.219 0.000 0.925 14 V CB 1.541 33.204 31.823 -0.265 0.000 0.985 14 V HN -0.088 nan 8.190 nan 0.000 0.466 15 I N 5.471 126.062 120.570 0.035 0.000 2.465 15 I HA 0.405 4.575 4.170 -0.001 0.000 0.291 15 I C -0.787 175.285 176.117 -0.075 0.000 1.014 15 I CA -0.789 60.470 61.300 -0.067 0.000 1.093 15 I CB 2.051 39.964 38.000 -0.146 0.000 1.267 15 I HN 0.409 nan 8.210 nan 0.000 0.431 16 L N 6.947 128.057 121.223 -0.189 0.000 2.264 16 L HA 0.541 4.881 4.340 -0.001 0.000 0.289 16 L C -1.302 175.433 176.870 -0.226 0.000 1.044 16 L CA 0.315 55.098 54.840 -0.095 0.000 0.807 16 L CB 0.401 42.419 42.059 -0.069 0.000 1.192 16 L HN 0.263 nan 8.230 nan 0.000 0.425 17 F N 3.307 123.283 119.950 0.043 0.000 2.450 17 F HA 0.514 5.041 4.527 -0.001 0.000 0.332 17 F C 0.206 176.003 175.800 -0.006 0.000 1.093 17 F CA -0.478 57.541 58.000 0.032 0.000 1.003 17 F CB 1.688 40.741 39.000 0.089 0.000 1.151 17 F HN 0.448 nan 8.300 nan 0.000 0.474 18 E N 4.513 124.808 120.200 0.158 0.000 2.279 18 E HA 0.382 4.732 4.350 -0.001 0.000 0.252 18 E C -2.763 173.837 176.600 -0.000 0.000 0.894 18 E CA -2.442 53.974 56.400 0.027 0.000 0.785 18 E CB 1.670 31.349 29.700 -0.035 0.000 1.237 18 E HN 0.182 nan 8.360 nan 0.000 0.418 19 P HA 0.041 nan 4.420 nan 0.000 0.269 19 P C -0.997 176.207 177.300 -0.160 0.000 1.215 19 P CA -0.373 62.692 63.100 -0.059 0.000 0.780 19 P CB 0.441 32.110 31.700 -0.053 0.000 0.898 20 R N 2.464 122.896 120.500 -0.113 0.000 2.234 20 R HA 0.328 4.668 4.340 -0.001 0.000 0.324 20 R C -1.448 174.648 176.300 -0.340 0.000 1.054 20 R CA -0.162 55.787 56.100 -0.252 0.000 0.912 20 R CB -0.490 29.663 30.300 -0.245 0.000 1.030 20 R HN 0.189 nan 8.270 nan 0.000 0.455 21 V N 6.427 126.096 119.914 -0.408 0.000 2.427 21 V HA 0.427 4.547 4.120 -0.001 0.000 0.286 21 V C -0.500 175.414 176.094 -0.300 0.000 1.034 21 V CA -0.505 61.619 62.300 -0.294 0.000 0.893 21 V CB 0.993 32.571 31.823 -0.409 0.000 0.982 21 V HN 0.613 nan 8.190 nan 0.000 0.452 22 F N 2.945 123.009 119.950 0.191 0.000 2.334 22 F HA 0.637 5.163 4.527 -0.002 0.000 0.367 22 F C 0.997 176.936 175.800 0.231 0.000 1.115 22 F CA -0.362 57.751 58.000 0.188 0.000 1.116 22 F CB 1.352 40.478 39.000 0.209 0.000 1.230 22 F HN 0.576 nan 8.300 nan 0.000 0.484 23 G N 2.270 111.250 108.800 0.301 0.000 2.400 23 G HA2 0.551 4.511 3.960 -0.001 0.000 0.301 23 G HA3 0.551 4.511 3.960 -0.001 0.000 0.301 23 G C -1.135 173.895 174.900 0.217 0.000 1.154 23 G CA -0.307 44.955 45.100 0.271 0.000 0.852 23 G HN 0.603 nan 8.290 nan 0.000 0.511 24 D N -0.633 119.878 120.400 0.185 0.000 2.825 24 D HA 0.177 4.817 4.640 -0.001 0.000 0.327 24 D C 0.059 176.414 176.300 0.093 0.000 1.277 24 D CA -0.623 53.450 54.000 0.122 0.000 0.950 24 D CB 0.134 40.996 40.800 0.104 0.000 1.438 24 D HN 0.173 nan 8.370 nan 0.000 0.526 25 D N -0.795 119.643 120.400 0.064 0.000 2.265 25 D HA -0.052 4.588 4.640 -0.001 0.000 0.208 25 D C 1.704 178.027 176.300 0.039 0.000 0.977 25 D CA 1.002 55.030 54.000 0.046 0.000 0.871 25 D CB 0.050 40.869 40.800 0.032 0.000 0.925 25 D HN 0.300 nan 8.370 nan 0.000 0.485 26 R N -0.798 119.727 120.500 0.042 0.000 2.161 26 R HA 0.281 4.620 4.340 -0.001 0.000 0.213 26 R C 1.407 177.714 176.300 0.011 0.000 1.055 26 R CA 0.789 56.903 56.100 0.024 0.000 0.996 26 R CB 0.481 30.796 30.300 0.024 0.000 0.901 26 R HN 0.209 nan 8.270 nan 0.000 0.456 27 G N 0.125 108.951 108.800 0.043 0.000 2.152 27 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.058 27 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.058 27 G C -1.299 173.695 174.900 0.157 0.000 0.966 27 G CA -0.268 44.841 45.100 0.014 0.000 1.149 27 G HN 0.187 nan 8.290 nan 0.000 0.402 28 F N -0.912 119.128 119.950 0.150 0.000 2.685 28 F HA 0.915 5.441 4.527 -0.002 0.000 0.315 28 F C -1.536 174.441 175.800 0.295 0.000 1.126 28 F CA -2.709 55.423 58.000 0.220 0.000 0.950 28 F CB 1.574 40.695 39.000 0.201 0.000 1.360 28 F HN 0.736 nan 8.300 nan 0.000 0.469 29 F N 2.913 123.250 119.950 0.646 0.000 2.569 29 F HA 0.774 5.303 4.527 0.002 0.000 0.312 29 F C -1.897 174.263 175.800 0.600 0.000 1.109 29 F CA -1.302 56.997 58.000 0.500 0.000 0.919 29 F CB 1.894 41.055 39.000 0.269 0.000 1.211 29 F HN 0.671 nan 8.300 nan 0.000 0.446 30 F N 1.821 121.637 119.950 -0.224 0.000 2.631 30 F HA 0.558 5.084 4.527 -0.002 0.000 0.308 30 F C -1.579 174.030 175.800 -0.319 0.000 1.097 30 F CA -1.154 56.810 58.000 -0.061 0.000 0.952 30 F CB 1.229 40.177 39.000 -0.086 0.000 1.307 30 F HN 0.413 nan 8.300 nan 0.000 0.450 31 E N 1.477 121.748 120.200 0.118 0.000 2.129 31 E HA 0.195 4.544 4.350 -0.001 0.000 0.283 31 E C 0.320 176.958 176.600 0.064 0.000 1.080 31 E CA 0.128 56.534 56.400 0.010 0.000 0.867 31 E CB 1.254 31.039 29.700 0.140 0.000 1.056 31 E HN 0.774 nan 8.360 nan 0.000 0.404 32 S N 3.428 119.044 115.700 -0.140 0.000 2.496 32 S HA -0.077 4.392 4.470 -0.001 0.000 0.224 32 S C 0.159 174.781 174.600 0.037 0.000 0.996 32 S CA 0.224 58.429 58.200 0.010 0.000 0.927 32 S CB 0.025 63.126 63.200 -0.166 0.000 0.774 32 S HN 0.580 nan 8.310 nan 0.000 0.524 33 Y N 1.085 121.288 120.300 -0.161 0.000 2.480 33 Y HA 0.574 5.124 4.550 0.000 0.000 0.329 33 Y C -1.901 173.921 175.900 -0.130 0.000 1.127 33 Y CA -1.293 56.678 58.100 -0.215 0.000 1.037 33 Y CB 1.286 39.543 38.460 -0.339 0.000 1.320 33 Y HN 0.126 nan 8.280 nan 0.000 0.446 34 N N 5.554 123.766 118.700 -0.812 0.000 2.500 34 N HA 0.123 4.863 4.740 -0.001 0.000 0.291 34 N C 0.056 175.068 175.510 -0.830 0.000 1.092 34 N CA -0.255 52.406 53.050 -0.648 0.000 0.890 34 N CB 2.230 40.570 38.487 -0.245 0.000 1.466 34 N HN 1.089 nan 8.380 nan 0.000 0.507 35 Q N 3.030 122.356 119.800 -0.791 0.000 2.096 35 Q HA -0.117 4.223 4.340 -0.001 0.000 0.204 35 Q C 1.059 176.971 176.000 -0.146 0.000 0.982 35 Q CA 1.494 57.047 55.803 -0.417 0.000 0.850 35 Q CB 0.270 28.939 28.738 -0.114 0.000 0.901 35 Q HN 0.582 nan 8.270 nan 0.000 0.422 36 R N -0.274 120.149 120.500 -0.128 0.000 2.073 36 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 36 R C 2.381 178.653 176.300 -0.048 0.000 1.134 36 R CA 1.271 57.335 56.100 -0.060 0.000 0.952 36 R CB -0.386 29.885 30.300 -0.049 0.000 0.850 36 R HN 0.313 nan 8.270 nan 0.000 0.433 37 A N 0.577 123.359 122.820 -0.064 0.000 1.898 37 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 37 A C 1.969 179.555 177.584 0.004 0.000 1.181 37 A CA 1.051 53.075 52.037 -0.022 0.000 0.620 37 A CB -0.593 18.397 19.000 -0.017 0.000 0.819 37 A HN 0.359 nan 8.150 nan 0.000 0.442 38 F N 0.900 120.730 119.950 -0.199 0.000 2.113 38 F HA -0.131 4.396 4.527 -0.001 0.000 0.297 38 F C 2.249 177.970 175.800 -0.132 0.000 1.103 38 F CA 2.163 60.043 58.000 -0.199 0.000 1.248 38 F CB -0.194 38.647 39.000 -0.266 0.000 0.999 38 F HN 0.339 nan 8.300 nan 0.000 0.475 39 E N -0.159 120.032 120.200 -0.015 0.000 2.106 39 E HA -0.260 4.090 4.350 -0.001 0.000 0.192 39 E C 2.126 178.635 176.600 -0.150 0.000 0.984 39 E CA 1.219 57.551 56.400 -0.112 0.000 0.806 39 E CB -0.324 29.369 29.700 -0.013 0.000 0.750 39 E HN 0.592 nan 8.360 nan 0.000 0.458 40 E N 0.816 120.961 120.200 -0.090 0.000 2.058 40 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 40 E C 2.026 178.568 176.600 -0.097 0.000 0.997 40 E CA 1.191 57.549 56.400 -0.069 0.000 0.801 40 E CB -0.055 29.624 29.700 -0.035 0.000 0.746 40 E HN 0.212 nan 8.360 nan 0.000 0.450 41 A N 0.189 122.941 122.820 -0.113 0.000 1.898 41 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 41 A C 2.439 179.895 177.584 -0.214 0.000 1.181 41 A CA 1.257 53.221 52.037 -0.121 0.000 0.620 41 A CB -0.722 18.282 19.000 0.006 0.000 0.819 41 A HN 0.516 nan 8.150 nan 0.000 0.442 42 C N -1.976 117.093 119.300 -0.384 0.000 2.457 42 C HA 0.331 4.791 4.460 -0.001 0.000 0.278 42 C C 2.248 177.073 174.990 -0.275 0.000 1.309 42 C CA 0.833 59.574 59.018 -0.461 0.000 1.735 42 C CB -0.865 26.330 27.740 -0.908 0.000 1.992 42 C HN 1.109 nan 8.230 nan 0.000 0.493 43 G N 0.468 109.139 108.800 -0.215 0.000 2.157 43 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.239 43 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.239 43 G C 0.078 175.003 174.900 0.042 0.000 0.982 43 G CA 0.417 45.486 45.100 -0.052 0.000 0.650 43 G HN 0.928 nan 8.290 nan 0.000 0.527 44 H N -2.303 116.751 119.070 -0.027 0.000 3.042 44 H HA 0.580 5.136 4.556 -0.000 0.000 0.346 44 H C -3.385 171.941 175.328 -0.002 0.000 1.294 44 H CA -1.636 54.411 56.048 -0.001 0.000 1.141 44 H CB 0.785 30.563 29.762 0.026 0.000 1.872 44 H HN 0.060 nan 8.280 nan 0.000 0.541 45 P HA 0.209 nan 4.420 nan 0.000 0.271 45 P C -0.594 176.774 177.300 0.112 0.000 1.216 45 P CA -0.316 62.836 63.100 0.086 0.000 0.776 45 P CB 1.002 32.748 31.700 0.077 0.000 0.881 46 V N 1.723 121.648 119.914 0.018 0.000 2.760 46 V HA 0.519 4.639 4.120 -0.001 0.000 0.309 46 V C -0.346 175.597 176.094 -0.251 0.000 1.077 46 V CA -0.492 61.735 62.300 -0.121 0.000 0.910 46 V CB 2.165 33.858 31.823 -0.217 0.000 1.008 46 V HN 0.551 nan 8.190 nan 0.000 0.424 47 S N 3.858 119.338 115.700 -0.367 0.000 2.561 47 S HA 0.814 5.284 4.470 -0.001 0.000 0.303 47 S C -1.289 173.013 174.600 -0.496 0.000 1.110 47 S CA -0.339 57.689 58.200 -0.286 0.000 1.034 47 S CB 0.637 63.765 63.200 -0.120 0.000 1.010 47 S HN 0.391 nan 8.310 nan 0.000 0.482 48 F N 3.262 123.130 119.950 -0.137 0.000 2.443 48 F HA 0.448 4.974 4.527 -0.001 0.000 0.335 48 F C 1.145 176.838 175.800 -0.177 0.000 1.104 48 F CA -0.676 57.211 58.000 -0.188 0.000 1.013 48 F CB 2.031 40.841 39.000 -0.317 0.000 1.136 48 F HN 0.463 nan 8.300 nan 0.000 0.470 49 V N -0.857 119.017 119.914 -0.068 0.000 3.502 49 V HA 0.339 4.459 4.120 -0.001 0.000 0.288 49 V C -0.221 175.817 176.094 -0.093 0.000 1.461 49 V CA -0.001 62.191 62.300 -0.180 0.000 1.029 49 V CB 0.081 31.523 31.823 -0.636 0.000 0.843 49 V HN 0.799 nan 8.190 nan 0.000 0.438 50 Q N 0.400 120.168 119.800 -0.053 0.000 2.340 50 Q HA 0.465 4.805 4.340 -0.001 0.000 0.276 50 Q C -2.120 173.834 176.000 -0.077 0.000 1.048 50 Q CA -0.551 55.253 55.803 0.001 0.000 0.832 50 Q CB 2.669 31.449 28.738 0.070 0.000 1.373 50 Q HN 0.449 nan 8.270 nan 0.000 0.409 51 D N 2.340 122.673 120.400 -0.111 0.000 2.505 51 D HA 0.453 5.092 4.640 -0.001 0.000 0.249 51 D C -1.011 175.156 176.300 -0.222 0.000 1.082 51 D CA -0.376 53.501 54.000 -0.204 0.000 0.839 51 D CB 1.412 42.108 40.800 -0.173 0.000 1.317 51 D HN 0.357 nan 8.370 nan 0.000 0.497 52 N N 0.576 119.041 118.700 -0.391 0.000 2.335 52 N HA 0.356 5.096 4.740 -0.001 0.000 0.304 52 N C -1.143 174.284 175.510 -0.138 0.000 1.135 52 N CA -0.465 52.380 53.050 -0.341 0.000 0.817 52 N CB 1.965 40.042 38.487 -0.684 0.000 1.294 52 N HN 0.451 nan 8.380 nan 0.000 0.497 53 H N -0.679 118.348 119.070 -0.071 0.000 2.840 53 H HA 0.466 5.022 4.556 -0.000 0.000 0.340 53 H C -1.049 174.342 175.328 0.104 0.000 1.004 53 H CA -0.515 55.548 56.048 0.025 0.000 1.288 53 H CB 0.838 30.589 29.762 -0.019 0.000 1.607 53 H HN 0.631 nan 8.280 nan 0.000 0.522 54 S N 4.553 120.540 115.700 0.478 0.000 2.599 54 S HA 0.536 5.006 4.470 -0.001 0.000 0.294 54 S C -0.782 174.048 174.600 0.384 0.000 1.094 54 S CA -1.164 57.265 58.200 0.383 0.000 0.931 54 S CB 2.706 66.143 63.200 0.396 0.000 1.093 54 S HN 0.756 nan 8.310 nan 0.000 0.488 55 R N 0.727 121.386 120.500 0.264 0.000 2.534 55 R HA 0.714 5.053 4.340 -0.001 0.000 0.301 55 R C -1.459 174.977 176.300 0.227 0.000 0.961 55 R CA -0.284 55.955 56.100 0.232 0.000 0.871 55 R CB 1.686 32.067 30.300 0.134 0.000 1.170 55 R HN 0.800 nan 8.270 nan 0.000 0.446 56 S N 1.763 117.624 115.700 0.269 0.000 2.540 56 S HA 0.600 5.069 4.470 -0.001 0.000 0.275 56 S C -0.946 173.798 174.600 0.241 0.000 1.123 56 S CA -0.778 57.559 58.200 0.228 0.000 0.907 56 S CB 1.912 65.251 63.200 0.232 0.000 1.081 56 S HN 0.794 nan 8.310 nan 0.000 0.476 57 A N 1.877 124.780 122.820 0.138 0.000 2.313 57 A HA 0.598 4.918 4.320 -0.001 0.000 0.261 57 A C 0.488 178.004 177.584 -0.113 0.000 1.090 57 A CA -0.467 51.529 52.037 -0.069 0.000 0.807 57 A CB 0.145 19.080 19.000 -0.109 0.000 1.055 57 A HN 0.857 nan 8.150 nan 0.000 0.492 58 R N -0.111 120.261 120.500 -0.213 0.000 2.523 58 R HA 0.215 4.554 4.340 -0.001 0.000 0.281 58 R C 1.273 177.498 176.300 -0.126 0.000 0.969 58 R CA 1.654 57.671 56.100 -0.138 0.000 1.093 58 R CB -0.347 29.857 30.300 -0.159 0.000 0.917 58 R HN 1.805 nan 8.270 nan 0.000 0.408 59 G N 2.325 111.058 108.800 -0.112 0.000 2.205 59 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.261 59 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.261 59 G C 0.083 174.842 174.900 -0.234 0.000 0.980 59 G CA 0.091 45.092 45.100 -0.165 0.000 0.632 59 G HN 0.572 nan 8.290 nan 0.000 0.533 60 V N 1.257 121.056 119.914 -0.192 0.000 2.655 60 V HA 0.461 4.580 4.120 -0.001 0.000 0.300 60 V C 0.753 176.617 176.094 -0.383 0.000 1.044 60 V CA 0.525 62.675 62.300 -0.250 0.000 1.095 60 V CB 1.596 33.330 31.823 -0.149 0.000 0.952 60 V HN 0.462 nan 8.190 nan 0.000 0.485 61 L N 6.783 127.679 121.223 -0.546 0.000 2.381 61 L HA 0.607 4.946 4.340 -0.001 0.000 0.274 61 L C -0.261 176.153 176.870 -0.761 0.000 0.988 61 L CA -0.538 53.846 54.840 -0.761 0.000 0.824 61 L CB 1.220 42.696 42.059 -0.971 0.000 1.263 61 L HN 0.596 nan 8.230 nan 0.000 0.410 62 R N 4.130 124.026 120.500 -1.006 0.000 2.387 62 R HA 0.839 5.179 4.340 -0.001 0.000 0.314 62 R C -0.301 175.473 176.300 -0.877 0.000 0.958 62 R CA -0.465 55.135 56.100 -0.833 0.000 0.846 62 R CB 1.818 31.618 30.300 -0.833 0.000 1.147 62 R HN 0.859 nan 8.270 nan 0.000 0.447 63 G N 1.799 110.069 108.800 -0.882 0.000 2.346 63 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.294 63 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.294 63 G C -1.533 173.140 174.900 -0.378 0.000 1.294 63 G CA -1.158 43.379 45.100 -0.938 0.000 0.962 63 G HN 0.348 nan 8.290 nan 0.000 0.508 64 L N 1.402 122.571 121.223 -0.089 0.000 2.281 64 L HA 0.486 4.826 4.340 -0.001 0.000 0.285 64 L C 0.430 177.426 176.870 0.210 0.000 1.074 64 L CA -0.495 54.342 54.840 -0.004 0.000 0.817 64 L CB 0.741 42.887 42.059 0.145 0.000 1.168 64 L HN 0.559 nan 8.230 nan 0.000 0.434 65 H N 2.901 122.127 119.070 0.260 0.000 2.499 65 H HA 0.640 5.195 4.556 -0.001 0.000 0.340 65 H C -1.183 174.449 175.328 0.507 0.000 1.148 65 H CA -0.749 55.482 56.048 0.304 0.000 1.215 65 H CB 1.888 31.786 29.762 0.226 0.000 1.529 65 H HN 0.525 nan 8.280 nan 0.000 0.510 66 Y N -1.336 119.201 120.300 0.395 0.000 2.641 66 Y HA 0.294 4.844 4.550 -0.001 0.000 0.333 66 Y C -1.795 174.306 175.900 0.336 0.000 1.174 66 Y CA -1.306 57.028 58.100 0.389 0.000 1.057 66 Y CB 1.096 39.831 38.460 0.458 0.000 1.322 66 Y HN 0.495 nan 8.280 nan 0.000 0.457 67 Q N 1.905 121.971 119.800 0.444 0.000 2.333 67 Q HA 0.401 4.741 4.340 -0.001 0.000 0.265 67 Q C -0.072 176.157 176.000 0.383 0.000 0.989 67 Q CA -0.751 55.231 55.803 0.297 0.000 0.842 67 Q CB 2.813 31.735 28.738 0.307 0.000 1.262 67 Q HN 0.851 nan 8.270 nan 0.000 0.451 68 I N 1.570 122.232 120.570 0.153 0.000 2.716 68 I HA -0.037 4.132 4.170 -0.001 0.000 0.259 68 I C 0.133 176.263 176.117 0.021 0.000 1.172 68 I CA 1.148 62.449 61.300 0.001 0.000 1.478 68 I CB 0.243 38.175 38.000 -0.114 0.000 1.104 68 I HN 0.428 nan 8.210 nan 0.000 0.439 69 R N 0.038 120.468 120.500 -0.117 0.000 2.854 69 R HA 0.397 4.737 4.340 -0.001 0.000 0.271 69 R C -0.239 175.988 176.300 -0.123 0.000 0.996 69 R CA -0.754 55.181 56.100 -0.276 0.000 0.961 69 R CB 1.098 30.893 30.300 -0.842 0.000 1.182 69 R HN 0.060 nan 8.270 nan 0.000 0.479 70 Q N -0.163 119.633 119.800 -0.007 0.000 2.451 70 Q HA -0.205 4.135 4.340 -0.001 0.000 0.305 70 Q C -0.729 175.384 176.000 0.188 0.000 1.345 70 Q CA 0.634 56.515 55.803 0.130 0.000 0.854 70 Q CB -0.935 27.932 28.738 0.214 0.000 1.162 70 Q HN 0.732 nan 8.270 nan 0.000 0.440 71 A N 1.039 123.983 122.820 0.206 0.000 2.498 71 A HA 0.196 4.516 4.320 -0.001 0.000 0.239 71 A C 0.200 177.902 177.584 0.196 0.000 1.068 71 A CA 0.405 52.601 52.037 0.266 0.000 0.766 71 A CB 0.395 19.555 19.000 0.267 0.000 1.003 71 A HN 0.429 nan 8.150 nan 0.000 0.497 72 Q N 1.041 120.975 119.800 0.224 0.000 2.333 72 Q HA 0.487 4.826 4.340 -0.001 0.000 0.265 72 Q C 0.396 176.489 176.000 0.154 0.000 0.989 72 Q CA -0.359 55.566 55.803 0.203 0.000 0.842 72 Q CB 1.936 30.838 28.738 0.273 0.000 1.262 72 Q HN 0.915 nan 8.270 nan 0.000 0.451 73 G N 2.538 111.418 108.800 0.133 0.000 2.483 73 G HA2 0.287 4.246 3.960 -0.001 0.000 0.248 73 G HA3 0.287 4.246 3.960 -0.001 0.000 0.248 73 G C -0.569 174.470 174.900 0.232 0.000 1.248 73 G CA -0.312 44.806 45.100 0.030 0.000 0.838 73 G HN 0.425 nan 8.290 nan 0.000 0.566 74 K N 0.647 121.096 120.400 0.081 0.000 2.443 74 K HA 0.397 4.717 4.320 -0.001 0.000 0.252 74 K C -1.452 175.346 176.600 0.329 0.000 0.933 74 K CA -0.856 55.585 56.287 0.257 0.000 0.792 74 K CB 2.566 35.096 32.500 0.050 0.000 1.185 74 K HN 0.285 nan 8.250 nan 0.000 0.425 75 L N 4.264 125.682 121.223 0.326 0.000 2.294 75 L HA 0.433 4.773 4.340 -0.001 0.000 0.283 75 L C -0.926 175.920 176.870 -0.040 0.000 1.015 75 L CA -0.642 54.303 54.840 0.175 0.000 0.831 75 L CB 1.447 43.410 42.059 -0.160 0.000 1.217 75 L HN 0.482 nan 8.230 nan 0.000 0.420 76 V N 3.858 123.737 119.914 -0.058 0.000 2.815 76 V HA 0.932 5.052 4.120 -0.001 0.000 0.314 76 V C -0.622 175.287 176.094 -0.308 0.000 1.064 76 V CA -0.598 61.546 62.300 -0.260 0.000 0.952 76 V CB 1.854 33.521 31.823 -0.260 0.000 1.020 76 V HN 1.024 nan 8.190 nan 0.000 0.439 77 R N 2.764 122.923 120.500 -0.569 0.000 2.728 77 R HA 0.870 5.210 4.340 -0.001 0.000 0.274 77 R C -1.377 174.634 176.300 -0.482 0.000 1.030 77 R CA -0.442 55.434 56.100 -0.374 0.000 0.876 77 R CB 1.667 31.848 30.300 -0.197 0.000 1.259 77 R HN 1.421 nan 8.270 nan 0.000 0.468 78 A N 0.469 123.164 122.820 -0.208 0.000 2.303 78 A HA 0.450 4.770 4.320 -0.001 0.000 0.320 78 A C 0.522 178.075 177.584 -0.052 0.000 1.192 78 A CA -0.361 51.615 52.037 -0.103 0.000 0.821 78 A CB 1.358 20.372 19.000 0.023 0.000 1.188 78 A HN 0.855 nan 8.150 nan 0.000 0.492 79 T N 0.426 114.950 114.554 -0.050 0.000 3.040 79 T HA 0.350 4.700 4.350 -0.001 0.000 0.250 79 T C 0.253 174.988 174.700 0.057 0.000 1.058 79 T CA 0.063 62.167 62.100 0.006 0.000 0.988 79 T CB 0.007 68.848 68.868 -0.044 0.000 0.993 79 T HN 0.537 nan 8.240 nan 0.000 0.519 80 L N 0.949 122.213 121.223 0.068 0.000 2.493 80 L HA 0.598 4.937 4.340 -0.001 0.000 0.265 80 L C 0.395 177.332 176.870 0.111 0.000 0.954 80 L CA 0.698 55.597 54.840 0.098 0.000 0.844 80 L CB 1.079 43.205 42.059 0.112 0.000 1.302 80 L HN 0.592 nan 8.230 nan 0.000 0.405 81 G N 4.366 113.231 108.800 0.109 0.000 2.598 81 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.244 81 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.244 81 G C -0.642 174.320 174.900 0.103 0.000 1.302 81 G CA 0.378 45.547 45.100 0.113 0.000 0.903 81 G HN 0.995 nan 8.290 nan 0.000 0.575 82 E N -1.267 119.001 120.200 0.115 0.000 2.308 82 E HA 0.571 4.920 4.350 -0.001 0.000 0.275 82 E C -0.362 176.334 176.600 0.160 0.000 0.890 82 E CA -0.461 56.012 56.400 0.122 0.000 0.754 82 E CB 2.101 31.865 29.700 0.107 0.000 1.207 82 E HN 1.552 nan 8.360 nan 0.000 0.426 83 V N 0.966 120.995 119.914 0.191 0.000 3.102 83 V HA 0.686 4.806 4.120 -0.001 0.000 0.312 83 V C -1.189 175.104 176.094 0.331 0.000 1.135 83 V CA -0.985 61.472 62.300 0.262 0.000 1.022 83 V CB 1.656 33.619 31.823 0.233 0.000 1.056 83 V HN 0.659 nan 8.190 nan 0.000 0.436 84 F N 2.221 122.306 119.950 0.224 0.000 2.404 84 F HA 0.725 5.251 4.527 -0.001 0.000 0.354 84 F C -0.320 175.652 175.800 0.286 0.000 1.122 84 F CA -0.375 57.758 58.000 0.221 0.000 1.080 84 F CB 1.080 40.203 39.000 0.206 0.000 1.131 84 F HN 0.880 nan 8.300 nan 0.000 0.471 85 D N 4.644 124.914 120.400 -0.217 0.000 2.278 85 D HA 0.609 5.248 4.640 -0.001 0.000 0.245 85 D C -1.564 174.579 176.300 -0.262 0.000 1.052 85 D CA -0.315 53.674 54.000 -0.018 0.000 0.834 85 D CB 1.746 42.659 40.800 0.188 0.000 1.194 85 D HN 0.324 nan 8.370 nan 0.000 0.481 86 V N 2.262 122.127 119.914 -0.082 0.000 2.656 86 V HA 0.812 4.932 4.120 -0.001 0.000 0.307 86 V C -0.410 175.755 176.094 0.118 0.000 1.051 86 V CA -0.821 61.414 62.300 -0.107 0.000 0.893 86 V CB 1.653 33.255 31.823 -0.367 0.000 0.999 86 V HN 0.753 nan 8.190 nan 0.000 0.426 87 A N 4.199 127.114 122.820 0.159 0.000 2.330 87 A HA 0.868 5.188 4.320 -0.001 0.000 0.313 87 A C -1.029 176.755 177.584 0.334 0.000 1.124 87 A CA -0.526 51.656 52.037 0.243 0.000 0.774 87 A CB 1.581 20.643 19.000 0.103 0.000 1.198 87 A HN 0.676 nan 8.150 nan 0.000 0.465 88 V N 2.705 122.814 119.914 0.326 0.000 2.409 88 V HA 0.261 4.380 4.120 -0.001 0.000 0.291 88 V C -0.440 175.644 176.094 -0.017 0.000 1.020 88 V CA -0.702 61.692 62.300 0.157 0.000 0.848 88 V CB 1.675 33.485 31.823 -0.021 0.000 0.990 88 V HN 0.922 nan 8.190 nan 0.000 0.430 89 D N 4.425 124.677 120.400 -0.248 0.000 2.338 89 D HA 0.211 4.851 4.640 -0.001 0.000 0.255 89 D C 0.336 176.432 176.300 -0.340 0.000 1.237 89 D CA 0.187 53.728 54.000 -0.765 0.000 0.883 89 D CB 1.096 41.609 40.800 -0.479 0.000 1.087 89 D HN 0.490 nan 8.370 nan 0.000 0.485 90 L N 3.999 125.081 121.223 -0.235 0.000 2.965 90 L HA 0.254 4.594 4.340 -0.001 0.000 0.254 90 L C 0.600 177.734 176.870 0.441 0.000 1.220 90 L CA -0.240 54.738 54.840 0.230 0.000 1.023 90 L CB 0.171 42.317 42.059 0.145 0.000 1.355 90 L HN 0.045 nan 8.230 nan 0.000 0.545 91 R N 0.507 121.139 120.500 0.221 0.000 2.210 91 R HA 0.230 4.569 4.340 -0.001 0.000 0.338 91 R C 0.944 177.226 176.300 -0.030 0.000 1.062 91 R CA -0.364 55.800 56.100 0.107 0.000 0.902 91 R CB 0.893 31.175 30.300 -0.030 0.000 1.050 91 R HN 0.158 nan 8.270 nan 0.000 0.461 92 R N 1.791 122.097 120.500 -0.324 0.000 2.105 92 R HA -0.134 4.205 4.340 -0.001 0.000 0.239 92 R C 1.834 177.856 176.300 -0.463 0.000 1.135 92 R CA 1.754 57.335 56.100 -0.865 0.000 0.967 92 R CB -0.098 29.849 30.300 -0.588 0.000 0.861 92 R HN 0.747 nan 8.270 nan 0.000 0.442 93 G N -0.015 108.662 108.800 -0.204 0.000 2.813 93 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.209 93 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.209 93 G C 0.366 175.240 174.900 -0.043 0.000 1.150 93 G CA -0.183 44.854 45.100 -0.105 0.000 0.785 93 G HN 0.181 nan 8.290 nan 0.000 0.535 94 S N 0.950 116.641 115.700 -0.015 0.000 2.565 94 S HA 0.339 4.809 4.470 -0.001 0.000 0.276 94 S C -0.643 174.001 174.600 0.073 0.000 1.326 94 S CA -1.203 57.020 58.200 0.038 0.000 1.045 94 S CB 1.651 64.879 63.200 0.048 0.000 0.918 94 S HN 0.043 nan 8.310 nan 0.000 0.505 95 P HA 0.026 nan 4.420 nan 0.000 0.230 95 P C 0.688 178.033 177.300 0.074 0.000 1.158 95 P CA 0.811 63.948 63.100 0.061 0.000 0.769 95 P CB -0.342 31.381 31.700 0.039 0.000 0.807 96 T N -4.872 109.729 114.554 0.079 0.000 3.215 96 T HA 0.183 4.532 4.350 -0.001 0.000 0.271 96 T C 0.152 174.895 174.700 0.072 0.000 1.012 96 T CA -0.781 61.353 62.100 0.056 0.000 0.899 96 T CB -1.110 67.781 68.868 0.038 0.000 1.089 96 T HN -0.176 nan 8.240 nan 0.000 0.552 97 F N 3.107 123.044 119.950 -0.020 0.000 2.612 97 F HA 0.382 4.909 4.527 -0.001 0.000 0.389 97 F C 1.449 177.284 175.800 0.057 0.000 1.055 97 F CA 0.919 58.921 58.000 0.003 0.000 1.232 97 F CB -0.337 38.687 39.000 0.040 0.000 1.044 97 F HN 0.486 nan 8.300 nan 0.000 0.560 98 G N 3.808 112.240 108.800 -0.613 0.000 2.179 98 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.260 98 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.260 98 G C 0.236 174.936 174.900 -0.333 0.000 0.977 98 G CA 0.275 44.991 45.100 -0.639 0.000 0.641 98 G HN 0.745 nan 8.290 nan 0.000 0.533 99 Q N -0.460 119.235 119.800 -0.175 0.000 2.256 99 Q HA 0.626 4.966 4.340 -0.001 0.000 0.232 99 Q C 0.344 176.351 176.000 0.011 0.000 0.965 99 Q CA -0.377 55.364 55.803 -0.103 0.000 0.908 99 Q CB 1.105 29.777 28.738 -0.110 0.000 1.209 99 Q HN 0.649 nan 8.270 nan 0.000 0.489 100 W N -0.171 121.061 121.300 -0.114 0.000 3.031 100 W HA 0.659 5.319 4.660 -0.001 0.000 0.337 100 W C -1.538 174.949 176.519 -0.055 0.000 1.187 100 W CA -1.129 56.167 57.345 -0.082 0.000 1.166 100 W CB 0.218 29.592 29.460 -0.144 0.000 1.437 100 W HN 0.489 nan 8.180 nan 0.000 0.551 101 V N -0.347 119.669 119.914 0.170 0.000 2.914 101 V HA 1.045 5.165 4.120 -0.001 0.000 0.314 101 V C -0.434 175.777 176.094 0.194 0.000 1.084 101 V CA -0.646 61.667 62.300 0.022 0.000 0.963 101 V CB 1.293 33.101 31.823 -0.024 0.000 1.025 101 V HN 1.112 nan 8.190 nan 0.000 0.432 102 G N 1.539 110.402 108.800 0.105 0.000 2.667 102 G HA2 0.742 4.702 3.960 -0.001 0.000 0.298 102 G HA3 0.742 4.702 3.960 -0.001 0.000 0.298 102 G C -1.557 173.219 174.900 -0.207 0.000 1.377 102 G CA -0.475 44.506 45.100 -0.199 0.000 0.964 102 G HN 0.719 nan 8.290 nan 0.000 0.493 103 E N 0.448 120.422 120.200 -0.376 0.000 2.356 103 E HA 0.302 4.652 4.350 -0.001 0.000 0.275 103 E C -0.569 176.025 176.600 -0.009 0.000 0.904 103 E CA -0.815 55.546 56.400 -0.064 0.000 0.757 103 E CB 2.641 32.331 29.700 -0.016 0.000 1.232 103 E HN 0.501 nan 8.360 nan 0.000 0.442 104 R N 1.699 122.319 120.500 0.200 0.000 2.267 104 R HA 0.398 4.738 4.340 -0.001 0.000 0.319 104 R C -0.162 176.213 176.300 0.126 0.000 1.067 104 R CA -0.106 56.131 56.100 0.227 0.000 0.936 104 R CB 0.350 30.793 30.300 0.238 0.000 1.006 104 R HN 0.233 nan 8.270 nan 0.000 0.452 105 L N 2.303 123.601 121.223 0.125 0.000 2.341 105 L HA 0.486 4.826 4.340 -0.001 0.000 0.278 105 L C 0.067 176.986 176.870 0.082 0.000 1.005 105 L CA -0.611 54.278 54.840 0.083 0.000 0.818 105 L CB 1.851 43.960 42.059 0.083 0.000 1.259 105 L HN 0.719 nan 8.230 nan 0.000 0.418 106 S N 0.934 116.660 115.700 0.044 0.000 2.618 106 S HA 0.660 5.129 4.470 -0.001 0.000 0.277 106 S C 0.522 175.130 174.600 0.015 0.000 1.138 106 S CA -0.138 58.089 58.200 0.044 0.000 0.844 106 S CB 1.865 65.094 63.200 0.049 0.000 1.127 106 S HN 0.634 nan 8.310 nan 0.000 0.474 107 A N 0.680 123.520 122.820 0.035 0.000 1.972 107 A HA -0.025 4.295 4.320 -0.001 0.000 0.219 107 A C 1.756 179.343 177.584 0.005 0.000 1.169 107 A CA 1.920 53.981 52.037 0.040 0.000 0.635 107 A CB -1.037 18.009 19.000 0.078 0.000 0.810 107 A HN 0.860 nan 8.150 nan 0.000 0.446 108 E N 0.450 120.651 120.200 0.000 0.000 2.051 108 E HA -0.130 4.220 4.350 -0.001 0.000 0.189 108 E C 1.833 178.378 176.600 -0.092 0.000 0.979 108 E CA 1.342 57.724 56.400 -0.030 0.000 0.803 108 E CB -0.297 29.404 29.700 0.002 0.000 0.761 108 E HN 0.860 nan 8.360 nan 0.000 0.451 109 N N 0.880 119.537 118.700 -0.071 0.000 2.446 109 N HA -0.114 4.626 4.740 -0.001 0.000 0.179 109 N C -0.075 175.344 175.510 -0.152 0.000 1.054 109 N CA 0.663 53.657 53.050 -0.094 0.000 0.905 109 N CB 0.022 38.483 38.487 -0.042 0.000 0.973 109 N HN -0.021 nan 8.380 nan 0.000 0.448 110 K N -0.855 119.446 120.400 -0.165 0.000 3.130 110 K HA -0.230 4.090 4.320 -0.001 0.000 0.282 110 K C -0.626 175.890 176.600 -0.141 0.000 1.145 110 K CA 0.585 56.732 56.287 -0.232 0.000 0.831 110 K CB -1.260 30.910 32.500 -0.550 0.000 1.226 110 K HN 0.422 nan 8.250 nan 0.000 0.478 111 R N 1.133 121.592 120.500 -0.068 0.000 2.582 111 R HA 0.216 4.556 4.340 -0.001 0.000 0.271 111 R C 0.148 176.462 176.300 0.023 0.000 1.078 111 R CA 0.142 56.237 56.100 -0.009 0.000 1.127 111 R CB 0.592 30.894 30.300 0.004 0.000 1.038 111 R HN 0.176 nan 8.270 nan 0.000 0.500 112 Q N 1.659 121.516 119.800 0.095 0.000 2.397 112 Q HA 0.432 4.772 4.340 -0.001 0.000 0.275 112 Q C -0.965 175.160 176.000 0.209 0.000 1.090 112 Q CA -0.719 55.156 55.803 0.119 0.000 0.809 112 Q CB 2.978 31.798 28.738 0.137 0.000 1.362 112 Q HN 0.340 nan 8.270 nan 0.000 0.431 113 M N 1.838 121.542 119.600 0.174 0.000 2.311 113 M HA 0.375 4.855 4.480 -0.001 0.000 0.325 113 M C -1.538 174.950 176.300 0.313 0.000 1.061 113 M CA -0.473 54.951 55.300 0.208 0.000 0.957 113 M CB 1.936 34.588 32.600 0.087 0.000 1.646 113 M HN 0.604 nan 8.290 nan 0.000 0.434 114 W N 7.004 128.444 121.300 0.233 0.000 2.316 114 W HA 0.578 5.238 4.660 0.000 0.000 0.308 114 W C -2.147 174.397 176.519 0.041 0.000 1.106 114 W CA -0.601 56.899 57.345 0.258 0.000 1.262 114 W CB 0.621 30.390 29.460 0.515 0.000 1.233 114 W HN 0.587 nan 8.180 nan 0.000 0.447 115 I N 9.943 130.102 120.570 -0.685 0.000 2.437 115 I HA 0.207 4.376 4.170 -0.001 0.000 0.279 115 I C -1.866 173.558 176.117 -1.155 0.000 1.028 115 I CA -2.242 58.531 61.300 -0.877 0.000 1.142 115 I CB 1.527 39.252 38.000 -0.458 0.000 1.266 115 I HN 0.129 nan 8.210 nan 0.000 0.461 116 P HA 0.104 nan 4.420 nan 0.000 0.273 116 P C -0.113 177.023 177.300 -0.274 0.000 1.250 116 P CA -0.339 62.253 63.100 -0.846 0.000 0.793 116 P CB 0.637 32.117 31.700 -0.366 0.000 1.011 117 A N 0.445 123.192 122.820 -0.121 0.000 2.587 117 A HA 0.360 4.680 4.320 -0.001 0.000 0.235 117 A C 1.425 178.871 177.584 -0.229 0.000 1.044 117 A CA 1.059 53.033 52.037 -0.106 0.000 0.754 117 A CB -1.646 17.322 19.000 -0.055 0.000 0.968 117 A HN 0.911 nan 8.150 nan 0.000 0.509 118 G N 0.474 108.859 108.800 -0.691 0.000 2.184 118 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.206 118 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.206 118 G C -0.071 174.504 174.900 -0.541 0.000 0.995 118 G CA 0.069 44.476 45.100 -1.156 0.000 0.651 118 G HN 0.706 nan 8.290 nan 0.000 0.511 119 F N 1.250 121.045 119.950 -0.259 0.000 2.507 119 F HA 0.776 5.303 4.527 -0.000 0.000 0.327 119 F C 0.661 176.507 175.800 0.076 0.000 1.068 119 F CA -0.378 57.590 58.000 -0.054 0.000 0.965 119 F CB 2.049 41.009 39.000 -0.068 0.000 1.192 119 F HN 0.251 nan 8.300 nan 0.000 0.476 120 A N 1.693 124.650 122.820 0.229 0.000 2.293 120 A HA 0.471 4.790 4.320 -0.001 0.000 0.302 120 A C -1.204 176.584 177.584 0.340 0.000 1.119 120 A CA -0.307 51.909 52.037 0.298 0.000 0.823 120 A CB 0.576 19.686 19.000 0.183 0.000 1.097 120 A HN 0.886 nan 8.150 nan 0.000 0.491 121 H N 0.274 119.478 119.070 0.224 0.000 2.717 121 H HA 0.637 5.192 4.556 -0.000 0.000 0.366 121 H C -0.456 174.923 175.328 0.086 0.000 1.132 121 H CA 0.014 56.151 56.048 0.149 0.000 1.180 121 H CB 2.003 31.844 29.762 0.132 0.000 1.678 121 H HN 0.991 nan 8.280 nan 0.000 0.537 122 G N 2.728 111.196 108.800 -0.554 0.000 2.677 122 G HA2 0.480 4.440 3.960 -0.001 0.000 0.291 122 G HA3 0.480 4.440 3.960 -0.001 0.000 0.291 122 G C -2.006 172.731 174.900 -0.272 0.000 1.435 122 G CA -0.719 44.072 45.100 -0.515 0.000 0.826 122 G HN 0.555 nan 8.290 nan 0.000 0.491 123 F N -1.133 118.599 119.950 -0.362 0.000 2.645 123 F HA 0.848 5.375 4.527 0.000 0.000 0.310 123 F C -1.487 174.221 175.800 -0.154 0.000 1.102 123 F CA -1.569 56.340 58.000 -0.152 0.000 0.952 123 F CB 1.880 40.651 39.000 -0.381 0.000 1.326 123 F HN 0.592 nan 8.300 nan 0.000 0.456 124 V N 2.711 122.760 119.914 0.224 0.000 2.735 124 V HA 0.707 4.827 4.120 -0.001 0.000 0.310 124 V C -1.232 174.999 176.094 0.227 0.000 1.061 124 V CA -0.872 61.449 62.300 0.035 0.000 0.913 124 V CB 2.205 34.038 31.823 0.017 0.000 1.005 124 V HN 0.840 nan 8.190 nan 0.000 0.428 125 V N 7.754 127.740 119.914 0.120 0.000 2.461 125 V HA 0.268 4.388 4.120 -0.001 0.000 0.275 125 V C 0.918 177.062 176.094 0.082 0.000 1.047 125 V CA -0.008 62.382 62.300 0.150 0.000 0.955 125 V CB 1.222 33.114 31.823 0.116 0.000 0.988 125 V HN 0.835 nan 8.190 nan 0.000 0.471 126 L N 3.159 124.447 121.223 0.107 0.000 2.408 126 L HA 0.129 4.469 4.340 -0.001 0.000 0.215 126 L C 1.332 178.226 176.870 0.040 0.000 1.081 126 L CA 0.317 55.199 54.840 0.071 0.000 0.840 126 L CB 0.021 42.139 42.059 0.098 0.000 1.002 126 L HN 0.775 nan 8.230 nan 0.000 0.468 127 S N -1.208 114.523 115.700 0.051 0.000 2.738 127 S HA 0.126 4.596 4.470 -0.001 0.000 0.284 127 S C 0.891 175.480 174.600 -0.019 0.000 1.146 127 S CA -0.630 57.592 58.200 0.036 0.000 0.997 127 S CB 1.786 65.031 63.200 0.075 0.000 1.081 127 S HN 0.177 nan 8.310 nan 0.000 0.553 128 E N -0.383 119.794 120.200 -0.038 0.000 2.058 128 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 128 E C -0.695 175.641 176.600 -0.440 0.000 0.997 128 E CA 1.220 57.504 56.400 -0.194 0.000 0.801 128 E CB 0.018 29.661 29.700 -0.094 0.000 0.746 128 E HN 0.676 nan 8.360 nan 0.000 0.450 129 Y N -1.790 118.541 120.300 0.052 0.000 2.553 129 Y HA 0.629 5.179 4.550 -0.001 0.000 0.347 129 Y C -0.494 175.458 175.900 0.086 0.000 1.019 129 Y CA -0.820 57.319 58.100 0.066 0.000 1.032 129 Y CB 2.295 40.792 38.460 0.062 0.000 1.284 129 Y HN -0.021 nan 8.280 nan 0.000 0.466 130 A N 1.297 124.285 122.820 0.281 0.000 2.449 130 A HA 0.756 5.076 4.320 -0.001 0.000 0.302 130 A C -1.460 176.263 177.584 0.230 0.000 1.048 130 A CA -0.847 51.323 52.037 0.220 0.000 0.708 130 A CB 1.486 20.603 19.000 0.195 0.000 1.274 130 A HN 0.743 nan 8.150 nan 0.000 0.410 131 E N 0.673 120.985 120.200 0.186 0.000 2.176 131 E HA 0.494 4.844 4.350 -0.001 0.000 0.267 131 E C -1.938 174.728 176.600 0.110 0.000 0.893 131 E CA -0.265 56.248 56.400 0.187 0.000 0.761 131 E CB 2.361 32.181 29.700 0.200 0.000 1.133 131 E HN 0.490 nan 8.360 nan 0.000 0.409 132 F N 4.072 123.979 119.950 -0.072 0.000 2.493 132 F HA 0.438 4.965 4.527 0.000 0.000 0.329 132 F C -1.412 174.339 175.800 -0.082 0.000 1.126 132 F CA -0.671 57.227 58.000 -0.170 0.000 0.937 132 F CB 0.758 39.508 39.000 -0.418 0.000 1.146 132 F HN 0.281 nan 8.300 nan 0.000 0.442 133 L N 7.244 128.186 121.223 -0.468 0.000 2.365 133 L HA 0.562 4.901 4.340 -0.001 0.000 0.273 133 L C -1.348 175.358 176.870 -0.273 0.000 1.000 133 L CA -1.184 53.464 54.840 -0.320 0.000 0.819 133 L CB 1.961 43.793 42.059 -0.378 0.000 1.284 133 L HN 0.710 nan 8.230 nan 0.000 0.418 134 Y N 0.042 120.179 120.300 -0.270 0.000 2.571 134 Y HA 0.636 5.186 4.550 -0.001 0.000 0.341 134 Y C -1.340 174.450 175.900 -0.182 0.000 1.076 134 Y CA -1.350 56.606 58.100 -0.241 0.000 1.029 134 Y CB 1.560 39.952 38.460 -0.113 0.000 1.308 134 Y HN 0.353 nan 8.280 nan 0.000 0.461 135 K N 1.829 122.118 120.400 -0.184 0.000 2.164 135 K HA 0.638 4.958 4.320 -0.001 0.000 0.258 135 K C -0.828 175.830 176.600 0.096 0.000 0.951 135 K CA -0.848 55.259 56.287 -0.300 0.000 0.844 135 K CB 2.063 33.996 32.500 -0.945 0.000 1.099 135 K HN 0.860 nan 8.250 nan 0.000 0.435 136 T N -2.276 112.409 114.554 0.219 0.000 2.887 136 T HA 0.184 4.534 4.350 -0.001 0.000 0.288 136 T C 0.975 175.840 174.700 0.275 0.000 1.021 136 T CA -0.820 61.480 62.100 0.333 0.000 1.000 136 T CB 1.558 70.565 68.868 0.231 0.000 1.034 136 T HN 0.633 nan 8.240 nan 0.000 0.467 137 T N -1.441 113.216 114.554 0.170 0.000 3.113 137 T HA 0.198 4.548 4.350 -0.001 0.000 0.256 137 T C 0.179 174.819 174.700 -0.100 0.000 1.131 137 T CA 0.290 62.353 62.100 -0.062 0.000 1.074 137 T CB -0.157 68.682 68.868 -0.049 0.000 0.944 137 T HN 0.684 nan 8.240 nan 0.000 0.516 138 D N -0.685 119.678 120.400 -0.062 0.000 2.596 138 D HA 0.442 5.081 4.640 -0.001 0.000 0.262 138 D C -1.241 174.999 176.300 -0.100 0.000 1.210 138 D CA -1.109 52.808 54.000 -0.139 0.000 0.873 138 D CB 1.637 42.465 40.800 0.047 0.000 1.408 138 D HN 0.096 nan 8.370 nan 0.000 0.441 139 F N 0.472 120.525 119.950 0.172 0.000 2.410 139 F HA 0.234 4.760 4.527 -0.000 0.000 0.334 139 F C 0.623 176.589 175.800 0.276 0.000 1.134 139 F CA -0.810 57.312 58.000 0.204 0.000 1.227 139 F CB 0.490 39.588 39.000 0.163 0.000 1.194 139 F HN 0.259 nan 8.300 nan 0.000 0.571 140 W N 3.032 124.515 121.300 0.305 0.000 2.343 140 W HA 0.338 4.998 4.660 -0.000 0.000 0.337 140 W C -0.648 175.981 176.519 0.183 0.000 1.320 140 W CA -0.877 56.593 57.345 0.209 0.000 1.290 140 W CB 0.037 29.593 29.460 0.160 0.000 1.206 140 W HN 0.417 nan 8.180 nan 0.000 0.565 141 A N 9.644 132.391 122.820 -0.122 0.000 2.815 141 A HA 0.365 4.685 4.320 -0.001 0.000 0.318 141 A C -1.614 175.691 177.584 -0.465 0.000 1.186 141 A CA -1.044 50.819 52.037 -0.290 0.000 0.754 141 A CB 0.926 19.962 19.000 0.061 0.000 1.151 141 A HN 0.485 nan 8.150 nan 0.000 0.452 142 P HA -0.206 nan 4.420 nan 0.000 0.220 142 P C 1.252 178.363 177.300 -0.316 0.000 1.148 142 P CA 1.426 64.188 63.100 -0.564 0.000 0.803 142 P CB 0.241 31.524 31.700 -0.695 0.000 0.782 143 E N -0.109 119.855 120.200 -0.393 0.000 2.204 143 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 143 E C 1.130 177.558 176.600 -0.287 0.000 0.990 143 E CA 1.363 57.547 56.400 -0.359 0.000 0.821 143 E CB -1.159 28.268 29.700 -0.456 0.000 0.750 143 E HN 0.403 nan 8.360 nan 0.000 0.477 144 H N 0.713 119.727 119.070 -0.093 0.000 2.551 144 H HA 0.319 4.875 4.556 -0.001 0.000 0.271 144 H C 0.015 175.302 175.328 -0.070 0.000 0.984 144 H CA -0.146 55.868 56.048 -0.055 0.000 1.164 144 H CB 0.227 29.986 29.762 -0.005 0.000 1.437 144 H HN 0.295 nan 8.280 nan 0.000 0.550 145 E N 1.916 122.121 120.200 0.009 0.000 2.384 145 E HA 0.142 4.491 4.350 -0.001 0.000 0.266 145 E C 0.229 176.744 176.600 -0.142 0.000 1.012 145 E CA 0.096 56.476 56.400 -0.033 0.000 0.901 145 E CB 0.956 30.656 29.700 -0.000 0.000 0.967 145 E HN 0.078 nan 8.360 nan 0.000 0.435 146 R N 1.204 121.509 120.500 -0.324 0.000 2.837 146 R HA 0.548 4.888 4.340 -0.001 0.000 0.271 146 R C -1.137 174.976 176.300 -0.311 0.000 0.993 146 R CA -0.725 55.109 56.100 -0.444 0.000 0.931 146 R CB 1.714 31.487 30.300 -0.880 0.000 1.206 146 R HN 0.592 nan 8.270 nan 0.000 0.474 147 C N 2.273 121.545 119.300 -0.047 0.000 2.608 147 C HA 0.650 5.110 4.460 -0.001 0.000 0.325 147 C C -0.752 174.385 174.990 0.245 0.000 1.147 147 C CA -0.556 58.578 59.018 0.193 0.000 1.359 147 C CB 0.614 28.482 27.740 0.213 0.000 1.912 147 C HN 0.781 nan 8.230 nan 0.000 0.466 148 I N 4.928 125.690 120.570 0.320 0.000 2.412 148 I HA 0.352 4.522 4.170 -0.001 0.000 0.296 148 I C 0.321 176.539 176.117 0.168 0.000 0.987 148 I CA -0.502 60.947 61.300 0.248 0.000 1.180 148 I CB 1.808 39.970 38.000 0.269 0.000 1.340 148 I HN 0.484 nan 8.210 nan 0.000 0.455 149 V N 7.818 127.800 119.914 0.114 0.000 2.655 149 V HA -0.040 4.080 4.120 -0.001 0.000 0.300 149 V C 1.028 177.141 176.094 0.033 0.000 1.044 149 V CA 0.050 62.397 62.300 0.079 0.000 1.095 149 V CB 0.756 32.581 31.823 0.003 0.000 0.952 149 V HN 0.944 nan 8.190 nan 0.000 0.485 150 W N 6.715 127.983 121.300 -0.054 0.000 2.308 150 W HA -0.234 4.426 4.660 -0.001 0.000 0.301 150 W C 1.109 177.717 176.519 0.148 0.000 1.220 150 W CA 1.664 58.986 57.345 -0.039 0.000 1.240 150 W CB -1.120 28.071 29.460 -0.448 0.000 1.142 150 W HN 0.854 nan 8.180 nan 0.000 0.521 151 N N 1.251 119.317 118.700 -1.057 0.000 2.320 151 N HA 0.000 4.740 4.740 -0.001 0.000 0.237 151 N C -0.870 174.359 175.510 -0.468 0.000 1.129 151 N CA -0.066 52.383 53.050 -1.001 0.000 0.854 151 N CB -1.046 36.339 38.487 -1.838 0.000 1.083 151 N HN 0.091 nan 8.380 nan 0.000 0.504 152 D N 1.658 121.898 120.400 -0.266 0.000 2.531 152 D HA -0.022 4.618 4.640 -0.001 0.000 0.239 152 D C -1.093 175.139 176.300 -0.112 0.000 1.144 152 D CA -0.981 52.938 54.000 -0.134 0.000 0.869 152 D CB 1.273 42.045 40.800 -0.046 0.000 1.160 152 D HN 0.150 nan 8.370 nan 0.000 0.484 153 P HA -0.067 nan 4.420 nan 0.000 0.236 153 P C 0.379 177.676 177.300 -0.006 0.000 1.177 153 P CA 0.831 63.902 63.100 -0.049 0.000 0.773 153 P CB 0.346 32.023 31.700 -0.038 0.000 0.878 154 E N -0.077 120.142 120.200 0.031 0.000 2.140 154 E HA 0.039 4.389 4.350 -0.001 0.000 0.191 154 E C 2.156 178.756 176.600 0.001 0.000 0.973 154 E CA 0.509 56.953 56.400 0.074 0.000 0.829 154 E CB -0.327 29.510 29.700 0.228 0.000 0.781 154 E HN 0.248 nan 8.360 nan 0.000 0.466 155 L N 0.816 121.978 121.223 -0.102 0.000 2.093 155 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 155 L C 0.549 177.409 176.870 -0.018 0.000 1.085 155 L CA 0.708 55.446 54.840 -0.171 0.000 0.755 155 L CB -0.372 41.489 42.059 -0.329 0.000 0.904 155 L HN 0.046 nan 8.230 nan 0.000 0.435 156 K N 0.879 121.246 120.400 -0.055 0.000 3.419 156 K HA -0.177 4.143 4.320 -0.001 0.000 0.272 156 K C -0.443 176.152 176.600 -0.008 0.000 0.973 156 K CA 0.275 56.564 56.287 0.004 0.000 0.749 156 K CB -1.763 30.788 32.500 0.085 0.000 1.403 156 K HN 0.282 nan 8.250 nan 0.000 0.456 157 I N 0.967 121.288 120.570 -0.415 0.000 2.441 157 I HA 0.001 4.170 4.170 -0.001 0.000 0.287 157 I C 0.838 176.569 176.117 -0.643 0.000 1.049 157 I CA -0.258 60.385 61.300 -1.095 0.000 1.381 157 I CB 0.600 37.623 38.000 -1.627 0.000 1.409 157 I HN 0.094 nan 8.210 nan 0.000 0.523 158 D N 7.296 127.438 120.400 -0.429 0.000 2.522 158 D HA 0.143 4.782 4.640 -0.001 0.000 0.218 158 D C -0.947 175.192 176.300 -0.269 0.000 1.149 158 D CA -0.335 53.585 54.000 -0.133 0.000 0.981 158 D CB 0.069 40.924 40.800 0.093 0.000 1.041 158 D HN 0.166 nan 8.370 nan 0.000 0.518 159 W N 4.145 125.406 121.300 -0.066 0.000 2.304 159 W HA 0.272 4.932 4.660 -0.001 0.000 0.313 159 W C -1.534 174.895 176.519 -0.151 0.000 1.323 159 W CA -1.963 55.337 57.345 -0.076 0.000 1.223 159 W CB 0.543 30.038 29.460 0.057 0.000 1.237 159 W HN 0.302 nan 8.180 nan 0.000 0.535 160 P HA 0.167 nan 4.420 nan 0.000 0.252 160 P C -0.770 176.538 177.300 0.014 0.000 1.727 160 P CA 0.291 63.343 63.100 -0.080 0.000 1.134 160 P CB 0.095 31.674 31.700 -0.203 0.000 1.876 161 L N 2.200 123.449 121.223 0.044 0.000 2.333 161 L HA 0.370 4.710 4.340 -0.001 0.000 0.269 161 L C 1.273 178.145 176.870 0.005 0.000 1.010 161 L CA -0.439 54.406 54.840 0.008 0.000 0.818 161 L CB 2.285 44.338 42.059 -0.011 0.000 1.306 161 L HN 0.113 nan 8.230 nan 0.000 0.430 162 Q N 0.337 120.127 119.800 -0.017 0.000 2.171 162 Q HA 0.291 4.630 4.340 -0.001 0.000 0.218 162 Q C -0.848 175.141 176.000 -0.018 0.000 0.822 162 Q CA -0.091 55.705 55.803 -0.012 0.000 0.987 162 Q CB 1.366 30.094 28.738 -0.017 0.000 1.144 162 Q HN 0.459 nan 8.270 nan 0.000 0.494 163 D N -0.544 119.837 120.400 -0.032 0.000 2.710 163 D HA 0.341 4.980 4.640 -0.001 0.000 0.276 163 D C -1.361 174.896 176.300 -0.073 0.000 1.267 163 D CA -0.469 53.505 54.000 -0.044 0.000 0.772 163 D CB 1.538 42.301 40.800 -0.061 0.000 1.299 163 D HN 0.027 nan 8.370 nan 0.000 0.421 164 A N 1.534 124.310 122.820 -0.073 0.000 2.462 164 A HA 0.503 4.822 4.320 -0.001 0.000 0.243 164 A C -2.107 175.322 177.584 -0.260 0.000 1.076 164 A CA -0.504 51.463 52.037 -0.118 0.000 0.773 164 A CB -0.190 18.773 19.000 -0.061 0.000 1.010 164 A HN 0.324 nan 8.150 nan 0.000 0.493 165 P HA 0.273 nan 4.420 nan 0.000 0.276 165 P C -0.795 176.238 177.300 -0.444 0.000 1.244 165 P CA -0.398 62.344 63.100 -0.596 0.000 0.801 165 P CB 0.834 31.863 31.700 -1.118 0.000 1.006 166 L N 2.392 123.391 121.223 -0.372 0.000 2.255 166 L HA 0.387 4.727 4.340 -0.001 0.000 0.289 166 L C -0.698 175.988 176.870 -0.306 0.000 1.046 166 L CA -0.609 54.070 54.840 -0.269 0.000 0.816 166 L CB -0.064 41.880 42.059 -0.193 0.000 1.197 166 L HN 0.234 nan 8.230 nan 0.000 0.427 167 L N 3.750 124.813 121.223 -0.267 0.000 2.342 167 L HA 0.520 4.860 4.340 -0.001 0.000 0.271 167 L C 0.466 177.254 176.870 -0.137 0.000 1.008 167 L CA -0.693 53.998 54.840 -0.248 0.000 0.818 167 L CB 2.164 44.073 42.059 -0.250 0.000 1.296 167 L HN 0.642 nan 8.230 nan 0.000 0.427 168 S N 0.142 115.779 115.700 -0.105 0.000 2.589 168 S HA 0.086 4.556 4.470 -0.001 0.000 0.265 168 S C 0.845 175.432 174.600 -0.023 0.000 1.342 168 S CA -0.505 57.669 58.200 -0.045 0.000 1.005 168 S CB 1.041 64.234 63.200 -0.012 0.000 0.909 168 S HN 0.627 nan 8.310 nan 0.000 0.555 169 E N 1.520 121.717 120.200 -0.005 0.000 2.077 169 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 169 E C 1.923 178.538 176.600 0.025 0.000 0.989 169 E CA 1.343 57.747 56.400 0.008 0.000 0.800 169 E CB -0.373 29.332 29.700 0.009 0.000 0.746 169 E HN 0.717 nan 8.360 nan 0.000 0.452 170 K N 0.552 120.972 120.400 0.033 0.000 2.044 170 K HA -0.178 4.142 4.320 -0.001 0.000 0.210 170 K C 1.790 178.436 176.600 0.077 0.000 1.049 170 K CA 1.682 57.999 56.287 0.051 0.000 0.927 170 K CB -0.045 32.485 32.500 0.051 0.000 0.713 170 K HN 0.030 nan 8.250 nan 0.000 0.443 171 D N -0.242 120.205 120.400 0.079 0.000 2.149 171 D HA -0.094 4.546 4.640 -0.001 0.000 0.201 171 D C 1.809 178.157 176.300 0.080 0.000 0.972 171 D CA 0.735 54.785 54.000 0.084 0.000 0.835 171 D CB -0.080 40.727 40.800 0.011 0.000 0.966 171 D HN 0.106 nan 8.370 nan 0.000 0.476 172 R N 0.538 121.068 120.500 0.050 0.000 2.127 172 R HA -0.094 4.246 4.340 -0.001 0.000 0.238 172 R C 1.167 177.518 176.300 0.085 0.000 1.134 172 R CA 1.098 57.244 56.100 0.078 0.000 0.975 172 R CB 0.067 30.389 30.300 0.037 0.000 0.865 172 R HN 0.242 nan 8.270 nan 0.000 0.447 173 Q N -0.336 119.503 119.800 0.066 0.000 2.247 173 Q HA 0.149 4.488 4.340 -0.001 0.000 0.205 173 Q C 0.247 176.287 176.000 0.067 0.000 0.896 173 Q CA -0.133 55.704 55.803 0.057 0.000 0.950 173 Q CB 1.111 29.874 28.738 0.042 0.000 1.054 173 Q HN 0.275 nan 8.270 nan 0.000 0.482 174 G N 1.275 110.129 108.800 0.090 0.000 2.559 174 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.235 174 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.235 174 G C -0.190 174.762 174.900 0.086 0.000 1.266 174 G CA -0.384 44.778 45.100 0.104 0.000 0.847 174 G HN 0.120 nan 8.290 nan 0.000 0.583 175 K N 0.420 120.880 120.400 0.100 0.000 2.138 175 K HA 0.448 4.768 4.320 -0.001 0.000 0.251 175 K C 0.678 177.338 176.600 0.100 0.000 1.015 175 K CA -0.261 56.079 56.287 0.089 0.000 0.917 175 K CB 1.027 33.585 32.500 0.096 0.000 1.021 175 K HN 0.568 nan 8.250 nan 0.000 0.485 176 A N 1.418 124.285 122.820 0.078 0.000 2.407 176 A HA 0.024 4.343 4.320 -0.001 0.000 0.248 176 A C 0.753 178.430 177.584 0.155 0.000 1.082 176 A CA -0.221 51.872 52.037 0.092 0.000 0.785 176 A CB -0.107 18.925 19.000 0.053 0.000 1.020 176 A HN 0.814 nan 8.150 nan 0.000 0.489 177 F N 2.652 122.610 119.950 0.013 0.000 2.120 177 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 177 F C 2.240 178.057 175.800 0.029 0.000 1.095 177 F CA 2.110 60.118 58.000 0.012 0.000 1.249 177 F CB -0.597 38.383 39.000 -0.034 0.000 0.995 177 F HN 0.563 nan 8.300 nan 0.000 0.480 178 A N -0.538 122.220 122.820 -0.103 0.000 2.024 178 A HA -0.176 4.144 4.320 -0.001 0.000 0.220 178 A C 1.698 179.213 177.584 -0.115 0.000 1.164 178 A CA 1.970 53.899 52.037 -0.181 0.000 0.643 178 A CB -0.703 18.257 19.000 -0.067 0.000 0.806 178 A HN 0.493 nan 8.150 nan 0.000 0.451 179 D N -0.781 119.595 120.400 -0.039 0.000 2.369 179 D HA 0.344 4.983 4.640 -0.001 0.000 0.211 179 D C 0.560 176.871 176.300 0.019 0.000 1.077 179 D CA 0.606 54.600 54.000 -0.009 0.000 0.842 179 D CB 0.199 41.007 40.800 0.013 0.000 0.947 179 D HN 0.399 nan 8.370 nan 0.000 0.509 180 A N 0.932 123.775 122.820 0.039 0.000 2.354 180 A HA 0.227 4.547 4.320 -0.001 0.000 0.269 180 A C 0.017 177.665 177.584 0.107 0.000 1.109 180 A CA -0.450 51.665 52.037 0.131 0.000 0.800 180 A CB 0.611 19.764 19.000 0.255 0.000 1.045 180 A HN -0.165 nan 8.150 nan 0.000 0.489 181 D N 0.514 120.996 120.400 0.137 0.000 2.458 181 D HA 0.344 4.983 4.640 -0.001 0.000 0.243 181 D C -0.143 176.208 176.300 0.085 0.000 1.146 181 D CA 0.571 54.618 54.000 0.079 0.000 0.877 181 D CB 0.576 41.405 40.800 0.048 0.000 1.176 181 D HN 0.479 nan 8.370 nan 0.000 0.461 182 C N 1.782 121.068 119.300 -0.023 0.000 2.822 182 C HA 0.540 5.000 4.460 -0.001 0.000 0.341 182 C C -0.028 174.851 174.990 -0.185 0.000 1.301 182 C CA -0.839 58.150 59.018 -0.048 0.000 1.706 182 C CB 0.759 28.599 27.740 0.166 0.000 2.178 182 C HN 0.454 nan 8.230 nan 0.000 0.481 183 F N 1.209 121.186 119.950 0.046 0.000 2.370 183 F HA 0.439 4.966 4.527 -0.000 0.000 0.324 183 F C -1.590 174.181 175.800 -0.047 0.000 1.116 183 F CA -1.812 56.197 58.000 0.015 0.000 1.123 183 F CB -0.159 38.851 39.000 0.018 0.000 1.238 183 F HN 0.293 nan 8.300 nan 0.000 0.536 184 P HA 0.000 nan 4.420 nan 0.000 0.216 184 P CA 0.000 63.119 63.100 0.032 0.000 0.800 184 P CB 0.000 31.726 31.700 0.044 0.000 0.726