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 2bkx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVMECQTYE ELSQIAARIT ADTIKEKPDA VLGLATGGTP EGTYRQLIRL DATA SEQUENCE HQTENLSFQN ITTVNLDEYA GLSSDDPNSY HFYMNDRFFQ HIDSKPSRHF DATA SEQUENCE IPNGNADDLE AECRRYEQLV DSLGDTDIQL LGIGRNGHIG FNEPGTSFKS DATA SEQUENCE RTHVVTLNEQ TRQANARYFP SIDSVPKKAL TMGIQTILSS KRILLLISGK DATA SEQUENCE SKAEAVRKLL EGNISEDFPA SALHLHSDVT VLIDREAASL RP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 K N 4.337 124.752 120.400 0.024 0.000 2.253 2 K HA 0.639 4.960 4.320 0.002 0.000 0.277 2 K C -1.715 174.891 176.600 0.009 0.000 1.053 2 K CA -0.488 55.809 56.287 0.017 0.000 0.892 2 K CB 1.134 33.640 32.500 0.011 0.000 1.102 2 K HN 0.559 nan 8.250 nan 0.000 0.469 3 V N 6.322 126.245 119.914 0.014 0.000 2.398 3 V HA 0.380 4.501 4.120 0.002 0.000 0.286 3 V C -0.188 175.910 176.094 0.006 0.000 1.026 3 V CA -0.625 61.681 62.300 0.011 0.000 0.868 3 V CB 1.345 33.181 31.823 0.022 0.000 0.982 3 V HN 0.863 nan 8.190 nan 0.000 0.443 4 M N 3.904 123.504 119.600 -0.000 0.000 2.085 4 M HA 0.401 4.883 4.480 0.002 0.000 0.309 4 M C -0.236 176.062 176.300 -0.002 0.000 0.947 4 M CA -0.215 55.083 55.300 -0.003 0.000 0.918 4 M CB 1.768 34.361 32.600 -0.012 0.000 1.504 4 M HN 0.661 nan 8.290 nan 0.000 0.420 5 E N 2.032 122.234 120.200 0.002 0.000 2.338 5 E HA 0.287 4.638 4.350 0.002 0.000 0.272 5 E C -1.332 175.268 176.600 0.000 0.000 1.029 5 E CA -0.312 56.091 56.400 0.005 0.000 0.872 5 E CB 0.840 30.545 29.700 0.009 0.000 1.015 5 E HN 0.684 nan 8.360 nan 0.000 0.417 6 C N 3.638 122.939 119.300 0.001 0.000 2.411 6 C HA 0.191 4.653 4.460 0.002 0.000 0.330 6 C C 1.440 176.435 174.990 0.008 0.000 1.224 6 C CA -0.578 58.438 59.018 -0.003 0.000 1.770 6 C CB 1.449 29.180 27.740 -0.015 0.000 2.297 6 C HN 0.920 nan 8.230 nan 0.000 0.507 7 Q N 0.421 120.225 119.800 0.007 0.000 2.167 7 Q HA -0.042 4.299 4.340 0.002 0.000 0.202 7 Q C 0.881 176.897 176.000 0.026 0.000 0.970 7 Q CA 1.354 57.165 55.803 0.014 0.000 0.855 7 Q CB 0.325 29.069 28.738 0.010 0.000 0.911 7 Q HN 0.981 nan 8.270 nan 0.000 0.438 8 T N -5.255 109.317 114.554 0.030 0.000 2.843 8 T HA 0.123 4.474 4.350 0.002 0.000 0.302 8 T C -0.020 174.726 174.700 0.077 0.000 1.232 8 T CA -0.830 61.306 62.100 0.060 0.000 1.009 8 T CB 0.369 69.269 68.868 0.053 0.000 1.254 8 T HN 0.124 nan 8.240 nan 0.000 0.504 9 Y N 1.267 121.564 120.300 -0.004 0.000 2.207 9 Y HA -0.083 4.468 4.550 0.002 0.000 0.287 9 Y C 2.134 178.027 175.900 -0.012 0.000 1.156 9 Y CA 2.141 60.237 58.100 -0.007 0.000 1.182 9 Y CB -0.306 38.154 38.460 -0.001 0.000 0.979 9 Y HN 0.810 nan 8.280 nan 0.000 0.521 10 E N 0.153 120.350 120.200 -0.005 0.000 2.106 10 E HA -0.187 4.164 4.350 0.002 0.000 0.192 10 E C 2.174 178.703 176.600 -0.118 0.000 0.984 10 E CA 1.436 57.789 56.400 -0.078 0.000 0.806 10 E CB -0.262 29.446 29.700 0.013 0.000 0.750 10 E HN 0.649 nan 8.360 nan 0.000 0.458 11 E N 0.415 120.570 120.200 -0.075 0.000 2.072 11 E HA -0.160 4.191 4.350 0.002 0.000 0.191 11 E C 2.092 178.628 176.600 -0.108 0.000 0.985 11 E CA 0.625 56.983 56.400 -0.070 0.000 0.801 11 E CB -0.078 29.601 29.700 -0.035 0.000 0.750 11 E HN 0.280 nan 8.360 nan 0.000 0.452 12 L N 0.631 121.771 121.223 -0.137 0.000 2.042 12 L HA -0.204 4.137 4.340 0.002 0.000 0.210 12 L C 2.306 179.036 176.870 -0.233 0.000 1.076 12 L CA 1.763 56.504 54.840 -0.166 0.000 0.749 12 L CB -0.235 41.729 42.059 -0.158 0.000 0.893 12 L HN 0.068 nan 8.230 nan 0.000 0.432 13 S N -0.682 114.806 115.700 -0.354 0.000 2.383 13 S HA -0.238 4.234 4.470 0.002 0.000 0.227 13 S C 1.781 176.262 174.600 -0.200 0.000 1.026 13 S CA 1.393 59.386 58.200 -0.345 0.000 0.981 13 S CB -0.279 62.647 63.200 -0.457 0.000 0.818 13 S HN 0.575 nan 8.310 nan 0.000 0.472 14 Q N 0.891 120.602 119.800 -0.149 0.000 2.020 14 Q HA -0.124 4.218 4.340 0.002 0.000 0.202 14 Q C 2.097 178.050 176.000 -0.079 0.000 0.982 14 Q CA 1.468 57.217 55.803 -0.090 0.000 0.838 14 Q CB -0.266 28.433 28.738 -0.064 0.000 0.899 14 Q HN 0.522 nan 8.270 nan 0.000 0.423 15 I N 0.803 121.322 120.570 -0.084 0.000 2.226 15 I HA -0.253 3.918 4.170 0.002 0.000 0.245 15 I C 2.524 178.595 176.117 -0.076 0.000 1.100 15 I CA 0.969 62.228 61.300 -0.068 0.000 1.374 15 I CB -0.455 37.508 38.000 -0.062 0.000 1.057 15 I HN 0.263 nan 8.210 nan 0.000 0.413 16 A N 0.807 123.562 122.820 -0.109 0.000 1.902 16 A HA -0.150 4.171 4.320 0.002 0.000 0.217 16 A C 2.553 180.073 177.584 -0.107 0.000 1.181 16 A CA 1.835 53.799 52.037 -0.121 0.000 0.623 16 A CB -0.826 18.070 19.000 -0.173 0.000 0.818 16 A HN 0.424 nan 8.150 nan 0.000 0.443 17 A N -0.298 122.459 122.820 -0.104 0.000 1.933 17 A HA -0.142 4.180 4.320 0.002 0.000 0.218 17 A C 2.176 179.749 177.584 -0.018 0.000 1.175 17 A CA 2.116 54.118 52.037 -0.058 0.000 0.628 17 A CB -0.423 18.552 19.000 -0.041 0.000 0.814 17 A HN 0.463 nan 8.150 nan 0.000 0.444 18 R N 0.327 120.811 120.500 -0.028 0.000 2.081 18 R HA -0.005 4.336 4.340 0.002 0.000 0.235 18 R C 1.722 178.012 176.300 -0.017 0.000 1.131 18 R CA 1.835 57.925 56.100 -0.016 0.000 0.960 18 R CB -0.819 29.469 30.300 -0.021 0.000 0.856 18 R HN 0.541 nan 8.270 nan 0.000 0.436 19 I N -0.096 120.457 120.570 -0.027 0.000 2.226 19 I HA -0.263 3.908 4.170 0.002 0.000 0.245 19 I C 1.798 177.907 176.117 -0.013 0.000 1.100 19 I CA 1.814 63.100 61.300 -0.023 0.000 1.374 19 I CB -0.392 37.588 38.000 -0.034 0.000 1.057 19 I HN 0.234 nan 8.210 nan 0.000 0.413 20 T N 0.700 115.246 114.554 -0.013 0.000 2.737 20 T HA -0.122 4.229 4.350 0.002 0.000 0.265 20 T C 2.103 176.824 174.700 0.035 0.000 1.038 20 T CA 1.352 63.461 62.100 0.016 0.000 1.144 20 T CB -0.354 68.523 68.868 0.015 0.000 0.866 20 T HN 0.462 nan 8.240 nan 0.000 0.434 21 A N 2.126 124.962 122.820 0.027 0.000 1.908 21 A HA -0.196 4.125 4.320 0.002 0.000 0.218 21 A C 2.103 179.674 177.584 -0.022 0.000 1.181 21 A CA 1.844 53.879 52.037 -0.003 0.000 0.627 21 A CB -0.740 18.259 19.000 -0.000 0.000 0.818 21 A HN 0.345 nan 8.150 nan 0.000 0.445 22 D N -0.534 119.859 120.400 -0.012 0.000 2.123 22 D HA -0.107 4.535 4.640 0.002 0.000 0.196 22 D C 2.024 178.318 176.300 -0.009 0.000 0.992 22 D CA 1.910 55.902 54.000 -0.013 0.000 0.833 22 D CB -0.642 40.152 40.800 -0.009 0.000 0.954 22 D HN 0.433 nan 8.370 nan 0.000 0.455 23 T N 0.853 115.407 114.554 0.000 0.000 2.777 23 T HA -0.047 4.304 4.350 0.002 0.000 0.266 23 T C 2.243 176.946 174.700 0.006 0.000 1.040 23 T CA 0.503 62.608 62.100 0.009 0.000 1.141 23 T CB -0.130 68.752 68.868 0.024 0.000 0.868 23 T HN 0.161 nan 8.240 nan 0.000 0.444 24 I N 0.529 121.098 120.570 -0.002 0.000 2.226 24 I HA -0.142 4.029 4.170 0.002 0.000 0.245 24 I C 2.600 178.686 176.117 -0.052 0.000 1.100 24 I CA 1.161 62.444 61.300 -0.028 0.000 1.374 24 I CB -0.214 37.733 38.000 -0.089 0.000 1.057 24 I HN 0.091 nan 8.210 nan 0.000 0.413 25 K N 0.369 120.736 120.400 -0.054 0.000 2.167 25 K HA -0.133 4.188 4.320 0.002 0.000 0.203 25 K C 1.939 178.521 176.600 -0.029 0.000 1.052 25 K CA 0.799 57.056 56.287 -0.050 0.000 0.956 25 K CB -0.122 32.348 32.500 -0.050 0.000 0.735 25 K HN 0.376 nan 8.250 nan 0.000 0.451 26 E N 1.361 121.549 120.200 -0.019 0.000 2.106 26 E HA -0.140 4.212 4.350 0.002 0.000 0.192 26 E C 0.356 176.951 176.600 -0.009 0.000 0.984 26 E CA 1.019 57.412 56.400 -0.012 0.000 0.806 26 E CB 0.307 30.003 29.700 -0.006 0.000 0.750 26 E HN -0.056 nan 8.360 nan 0.000 0.458 27 K N -0.114 120.282 120.400 -0.008 0.000 2.701 27 K HA 0.210 4.531 4.320 0.002 0.000 0.212 27 K C -2.436 174.161 176.600 -0.005 0.000 1.035 27 K CA -1.752 54.533 56.287 -0.003 0.000 1.048 27 K CB 1.487 33.990 32.500 0.005 0.000 1.234 27 K HN -0.171 nan 8.250 nan 0.000 0.540 28 P HA -0.174 nan 4.420 nan 0.000 0.219 28 P C 0.110 177.408 177.300 -0.003 0.000 1.146 28 P CA 1.151 64.241 63.100 -0.016 0.000 0.808 28 P CB 0.144 31.832 31.700 -0.019 0.000 0.779 29 D N -1.407 118.994 120.400 0.001 0.000 2.460 29 D HA 0.158 4.800 4.640 0.002 0.000 0.229 29 D C 0.290 176.602 176.300 0.019 0.000 1.170 29 D CA -0.529 53.475 54.000 0.007 0.000 0.827 29 D CB -0.754 40.048 40.800 0.003 0.000 0.973 29 D HN -0.024 nan 8.370 nan 0.000 0.496 30 A N 0.074 122.909 122.820 0.026 0.000 2.466 30 A HA 0.341 4.662 4.320 0.002 0.000 0.238 30 A C 0.197 177.816 177.584 0.058 0.000 1.074 30 A CA -0.328 51.733 52.037 0.039 0.000 0.774 30 A CB 0.614 19.640 19.000 0.044 0.000 1.015 30 A HN 0.167 nan 8.150 nan 0.000 0.498 31 V N 3.520 123.470 119.914 0.060 0.000 2.350 31 V HA 0.301 4.423 4.120 0.002 0.000 0.276 31 V C -0.100 176.049 176.094 0.093 0.000 1.028 31 V CA -0.081 62.266 62.300 0.078 0.000 0.860 31 V CB 0.592 32.450 31.823 0.058 0.000 0.990 31 V HN 0.645 nan 8.190 nan 0.000 0.453 32 L N 4.625 125.927 121.223 0.133 0.000 2.282 32 L HA 0.681 5.022 4.340 0.002 0.000 0.288 32 L C 0.869 177.825 176.870 0.144 0.000 1.033 32 L CA -0.401 54.524 54.840 0.142 0.000 0.807 32 L CB 1.421 43.604 42.059 0.207 0.000 1.209 32 L HN 0.699 nan 8.230 nan 0.000 0.423 33 G N 4.275 113.133 108.800 0.097 0.000 2.339 33 G HA2 0.618 4.580 3.960 0.002 0.000 0.287 33 G HA3 0.618 4.580 3.960 0.002 0.000 0.287 33 G C -0.582 174.362 174.900 0.072 0.000 1.163 33 G CA -0.340 44.810 45.100 0.085 0.000 0.872 33 G HN 0.393 nan 8.290 nan 0.000 0.464 34 L N 1.008 122.284 121.223 0.089 0.000 2.309 34 L HA 0.851 5.192 4.340 0.002 0.000 0.261 34 L C 0.249 177.112 176.870 -0.011 0.000 1.021 34 L CA -1.154 53.735 54.840 0.081 0.000 0.823 34 L CB 2.341 44.512 42.059 0.187 0.000 1.366 34 L HN 0.626 nan 8.230 nan 0.000 0.423 35 A N 0.103 122.901 122.820 -0.037 0.000 2.454 35 A HA 0.837 5.158 4.320 0.002 0.000 0.302 35 A C -0.342 177.087 177.584 -0.258 0.000 1.079 35 A CA -0.323 51.599 52.037 -0.191 0.000 0.731 35 A CB 1.865 20.754 19.000 -0.185 0.000 1.299 35 A HN 0.731 nan 8.150 nan 0.000 0.413 36 T N -1.412 112.757 114.554 -0.641 0.000 2.855 36 T HA 0.877 5.228 4.350 0.002 0.000 0.275 36 T C 0.749 175.023 174.700 -0.710 0.000 1.022 36 T CA 0.112 61.540 62.100 -1.119 0.000 0.977 36 T CB 0.800 68.470 68.868 -1.996 0.000 1.559 36 T HN 2.702 nan 8.240 nan 0.000 0.600 37 G N -1.050 107.316 108.800 -0.723 0.000 2.685 37 G HA2 0.220 4.182 3.960 0.002 0.000 0.387 37 G HA3 0.220 4.182 3.960 0.002 0.000 0.387 37 G C 0.684 175.633 174.900 0.082 0.000 1.324 37 G CA -0.008 44.981 45.100 -0.185 0.000 0.878 37 G HN 1.439 nan 8.290 nan 0.000 0.527 38 G N -1.439 107.474 108.800 0.188 0.000 2.421 38 G HA2 0.138 4.099 3.960 0.002 0.000 0.217 38 G HA3 0.138 4.099 3.960 0.002 0.000 0.217 38 G C 1.844 176.854 174.900 0.184 0.000 1.143 38 G CA 2.397 47.633 45.100 0.227 0.000 0.784 38 G HN 1.274 nan 8.290 nan 0.000 0.541 39 T N 2.006 116.649 114.554 0.147 0.000 2.708 39 T HA -0.072 4.279 4.350 0.002 0.000 0.266 39 T C -0.034 174.775 174.700 0.182 0.000 1.037 39 T CA 1.477 63.687 62.100 0.183 0.000 1.146 39 T CB -0.776 68.151 68.868 0.098 0.000 0.865 39 T HN 0.346 nan 8.240 nan 0.000 0.435 40 P HA 0.176 nan 4.420 nan 0.000 0.253 40 P C 0.978 178.235 177.300 -0.072 0.000 1.260 40 P CA 0.410 63.431 63.100 -0.131 0.000 0.800 40 P CB 0.153 31.682 31.700 -0.286 0.000 1.162 41 E N 0.778 121.088 120.200 0.183 0.000 2.058 41 E HA -0.139 4.212 4.350 0.002 0.000 0.194 41 E C 2.214 178.885 176.600 0.119 0.000 0.997 41 E CA 1.834 58.357 56.400 0.204 0.000 0.801 41 E CB -0.992 28.830 29.700 0.202 0.000 0.746 41 E HN 0.334 nan 8.360 nan 0.000 0.450 42 G N 0.630 109.509 108.800 0.132 0.000 2.432 42 G HA2 -0.239 3.722 3.960 0.002 0.000 0.219 42 G HA3 -0.239 3.722 3.960 0.002 0.000 0.219 42 G C 1.671 176.486 174.900 -0.142 0.000 1.135 42 G CA 1.327 46.415 45.100 -0.021 0.000 0.767 42 G HN 0.208 nan 8.290 nan 0.000 0.550 43 T N 0.494 114.897 114.554 -0.252 0.000 2.708 43 T HA -0.138 4.214 4.350 0.002 0.000 0.266 43 T C 2.097 176.628 174.700 -0.283 0.000 1.037 43 T CA 1.357 63.264 62.100 -0.320 0.000 1.146 43 T CB -0.340 68.249 68.868 -0.465 0.000 0.865 43 T HN 0.331 nan 8.240 nan 0.000 0.435 44 Y N 1.501 121.698 120.300 -0.171 0.000 2.181 44 Y HA -0.011 4.540 4.550 0.002 0.000 0.288 44 Y C 2.627 178.481 175.900 -0.076 0.000 1.146 44 Y CA 0.475 58.444 58.100 -0.218 0.000 1.164 44 Y CB -0.478 37.824 38.460 -0.263 0.000 0.982 44 Y HN 0.087 nan 8.280 nan 0.000 0.515 45 R N -0.266 120.280 120.500 0.076 0.000 2.081 45 R HA -0.241 4.100 4.340 0.002 0.000 0.235 45 R C 2.239 178.561 176.300 0.036 0.000 1.131 45 R CA 1.764 57.884 56.100 0.033 0.000 0.960 45 R CB -0.357 29.952 30.300 0.015 0.000 0.856 45 R HN 0.308 nan 8.270 nan 0.000 0.436 46 Q N 1.057 120.865 119.800 0.013 0.000 2.123 46 Q HA -0.067 4.274 4.340 0.002 0.000 0.199 46 Q C 1.929 177.982 176.000 0.089 0.000 0.966 46 Q CA 1.253 57.071 55.803 0.024 0.000 0.845 46 Q CB -0.174 28.550 28.738 -0.022 0.000 0.907 46 Q HN 0.318 nan 8.270 nan 0.000 0.439 47 L N -0.186 121.112 121.223 0.125 0.000 2.042 47 L HA -0.195 4.147 4.340 0.002 0.000 0.210 47 L C 2.292 179.388 176.870 0.378 0.000 1.076 47 L CA 1.257 56.272 54.840 0.292 0.000 0.749 47 L CB -0.411 41.874 42.059 0.376 0.000 0.893 47 L HN 0.323 nan 8.230 nan 0.000 0.432 48 I N -1.197 119.531 120.570 0.263 0.000 2.226 48 I HA -0.257 3.914 4.170 0.002 0.000 0.245 48 I C 2.764 179.009 176.117 0.214 0.000 1.100 48 I CA 0.860 62.285 61.300 0.208 0.000 1.374 48 I CB -0.352 37.693 38.000 0.076 0.000 1.057 48 I HN 0.209 nan 8.210 nan 0.000 0.413 49 R N 0.765 121.349 120.500 0.141 0.000 2.083 49 R HA -0.119 4.222 4.340 0.002 0.000 0.237 49 R C 2.277 178.661 176.300 0.141 0.000 1.137 49 R CA 1.403 57.567 56.100 0.108 0.000 0.951 49 R CB -0.754 29.583 30.300 0.063 0.000 0.851 49 R HN 0.399 nan 8.270 nan 0.000 0.434 50 L N -0.555 120.773 121.223 0.175 0.000 2.191 50 L HA -0.194 4.147 4.340 0.002 0.000 0.212 50 L C 2.459 179.463 176.870 0.223 0.000 1.103 50 L CA 1.154 56.092 54.840 0.163 0.000 0.769 50 L CB -0.620 41.529 42.059 0.150 0.000 0.908 50 L HN 0.235 nan 8.230 nan 0.000 0.438 51 H N 0.543 119.750 119.070 0.227 0.000 2.390 51 H HA -0.204 4.353 4.556 0.003 0.000 0.298 51 H C 2.236 177.644 175.328 0.134 0.000 1.106 51 H CA 2.045 58.248 56.048 0.258 0.000 1.297 51 H CB 0.114 30.090 29.762 0.357 0.000 1.375 51 H HN 0.397 nan 8.280 nan 0.000 0.509 52 Q N -1.171 118.678 119.800 0.083 0.000 2.036 52 Q HA -0.032 4.309 4.340 0.002 0.000 0.195 52 Q C 2.475 178.476 176.000 0.003 0.000 0.971 52 Q CA 1.726 57.524 55.803 -0.010 0.000 0.826 52 Q CB -0.067 28.681 28.738 0.017 0.000 0.896 52 Q HN 0.615 nan 8.270 nan 0.000 0.449 53 T N -1.140 113.433 114.554 0.031 0.000 2.995 53 T HA -0.049 4.303 4.350 0.002 0.000 0.269 53 T C 1.231 175.940 174.700 0.015 0.000 1.091 53 T CA 1.162 63.273 62.100 0.020 0.000 1.128 53 T CB 0.002 68.885 68.868 0.025 0.000 0.891 53 T HN 0.226 nan 8.240 nan 0.000 0.492 54 E N 0.356 120.570 120.200 0.025 0.000 2.630 54 E HA 0.216 4.567 4.350 0.002 0.000 0.218 54 E C 0.035 176.639 176.600 0.007 0.000 0.977 54 E CA -0.410 55.999 56.400 0.015 0.000 1.038 54 E CB 0.279 29.990 29.700 0.019 0.000 1.051 54 E HN 0.272 nan 8.360 nan 0.000 0.487 55 N N 1.444 120.144 118.700 -0.000 0.000 2.735 55 N HA -0.188 4.553 4.740 0.002 0.000 0.248 55 N C -0.859 174.659 175.510 0.014 0.000 1.083 55 N CA 0.194 53.231 53.050 -0.021 0.000 0.703 55 N CB -1.179 37.292 38.487 -0.026 0.000 1.005 55 N HN 0.195 nan 8.380 nan 0.000 0.550 56 L N 0.413 121.672 121.223 0.061 0.000 2.410 56 L HA 0.388 4.729 4.340 0.002 0.000 0.273 56 L C 0.417 177.308 176.870 0.037 0.000 1.144 56 L CA 0.247 55.082 54.840 -0.008 0.000 0.863 56 L CB 0.888 42.918 42.059 -0.048 0.000 1.140 56 L HN 0.220 nan 8.230 nan 0.000 0.463 57 S N 4.024 119.661 115.700 -0.104 0.000 2.489 57 S HA 0.510 4.982 4.470 0.002 0.000 0.291 57 S C 0.188 174.644 174.600 -0.241 0.000 1.151 57 S CA -0.509 57.688 58.200 -0.005 0.000 1.082 57 S CB 0.413 63.630 63.200 0.027 0.000 1.019 57 S HN 0.495 nan 8.310 nan 0.000 0.492 58 F N 2.325 122.291 119.950 0.027 0.000 2.647 58 F HA 0.322 4.850 4.527 0.002 0.000 0.300 58 F C 1.976 177.751 175.800 -0.041 0.000 1.106 58 F CA -0.401 57.588 58.000 -0.018 0.000 1.313 58 F CB 0.072 39.014 39.000 -0.098 0.000 1.007 58 F HN 0.589 nan 8.300 nan 0.000 0.536 59 Q N 0.417 120.275 119.800 0.097 0.000 2.181 59 Q HA -0.141 4.201 4.340 0.002 0.000 0.205 59 Q C 1.088 177.086 176.000 -0.004 0.000 0.980 59 Q CA 1.120 56.946 55.803 0.038 0.000 0.862 59 Q CB -0.080 28.677 28.738 0.031 0.000 0.905 59 Q HN 0.411 nan 8.270 nan 0.000 0.429 60 N N 0.509 119.209 118.700 -0.000 0.000 2.187 60 N HA 0.141 4.883 4.740 0.002 0.000 0.212 60 N C 0.267 175.769 175.510 -0.013 0.000 1.152 60 N CA -0.016 53.025 53.050 -0.017 0.000 0.872 60 N CB 0.779 39.259 38.487 -0.012 0.000 1.025 60 N HN 0.304 nan 8.380 nan 0.000 0.514 61 I N -0.627 119.947 120.570 0.006 0.000 2.720 61 I HA 0.276 4.447 4.170 0.002 0.000 0.287 61 I C -0.270 175.823 176.117 -0.041 0.000 1.090 61 I CA 0.122 61.441 61.300 0.032 0.000 1.384 61 I CB 0.935 39.021 38.000 0.143 0.000 1.420 61 I HN -0.281 nan 8.210 nan 0.000 0.575 62 T N 3.421 117.979 114.554 0.008 0.000 2.885 62 T HA 0.592 4.943 4.350 0.002 0.000 0.285 62 T C -0.169 174.589 174.700 0.097 0.000 1.019 62 T CA -0.518 61.578 62.100 -0.006 0.000 1.010 62 T CB 1.681 70.598 68.868 0.082 0.000 1.022 62 T HN 0.915 nan 8.240 nan 0.000 0.466 63 T N -0.996 113.631 114.554 0.121 0.000 2.893 63 T HA 0.789 5.140 4.350 0.002 0.000 0.291 63 T C -0.597 174.280 174.700 0.294 0.000 1.028 63 T CA -0.875 61.379 62.100 0.257 0.000 0.995 63 T CB 1.352 70.470 68.868 0.417 0.000 1.051 63 T HN 0.644 nan 8.240 nan 0.000 0.470 64 V N 0.218 120.293 119.914 0.268 0.000 2.638 64 V HA 0.648 4.770 4.120 0.002 0.000 0.306 64 V C -0.545 175.706 176.094 0.261 0.000 1.052 64 V CA -1.030 61.443 62.300 0.288 0.000 0.885 64 V CB 1.638 33.548 31.823 0.145 0.000 0.999 64 V HN 0.996 nan 8.190 nan 0.000 0.424 65 N N 2.433 121.313 118.700 0.301 0.000 2.492 65 N HA 0.511 5.252 4.740 0.002 0.000 0.289 65 N C 0.855 176.433 175.510 0.115 0.000 1.133 65 N CA -0.604 52.535 53.050 0.148 0.000 0.961 65 N CB 2.436 40.959 38.487 0.060 0.000 1.186 65 N HN 0.729 nan 8.380 nan 0.000 0.493 66 L N 0.239 121.448 121.223 -0.024 0.000 2.046 66 L HA -0.153 4.188 4.340 0.002 0.000 0.208 66 L C 0.359 177.155 176.870 -0.123 0.000 1.077 66 L CA 1.287 56.082 54.840 -0.076 0.000 0.747 66 L CB -0.259 41.683 42.059 -0.196 0.000 0.896 66 L HN 0.675 nan 8.230 nan 0.000 0.432 67 D N -2.512 117.789 120.400 -0.165 0.000 2.639 67 D HA 0.473 5.114 4.640 0.002 0.000 0.271 67 D C -0.964 175.350 176.300 0.023 0.000 1.254 67 D CA -0.630 53.287 54.000 -0.139 0.000 0.810 67 D CB 2.141 42.758 40.800 -0.304 0.000 1.351 67 D HN -0.172 nan 8.370 nan 0.000 0.427 68 E N -0.764 119.454 120.200 0.030 0.000 2.375 68 E HA 0.393 4.745 4.350 0.002 0.000 0.280 68 E C -1.849 174.731 176.600 -0.033 0.000 0.972 68 E CA -0.528 55.890 56.400 0.030 0.000 0.782 68 E CB 1.249 31.006 29.700 0.095 0.000 1.229 68 E HN 0.409 nan 8.360 nan 0.000 0.439 69 Y N 1.455 121.713 120.300 -0.069 0.000 2.411 69 Y HA 0.458 5.009 4.550 0.002 0.000 0.333 69 Y C 0.855 176.732 175.900 -0.038 0.000 1.186 69 Y CA 0.040 58.101 58.100 -0.065 0.000 1.381 69 Y CB 1.208 39.597 38.460 -0.118 0.000 1.273 69 Y HN 0.575 nan 8.280 nan 0.000 0.546 70 A N 2.106 125.006 122.820 0.134 0.000 2.409 70 A HA 0.458 4.779 4.320 0.002 0.000 0.262 70 A C 1.202 178.809 177.584 0.038 0.000 1.113 70 A CA 0.395 52.466 52.037 0.057 0.000 0.790 70 A CB -0.645 18.368 19.000 0.022 0.000 1.046 70 A HN 1.367 nan 8.150 nan 0.000 0.496 71 G N 1.000 109.815 108.800 0.024 0.000 2.175 71 G HA2 -0.171 3.790 3.960 0.002 0.000 0.244 71 G HA3 -0.171 3.790 3.960 0.002 0.000 0.244 71 G C -0.038 174.865 174.900 0.005 0.000 0.982 71 G CA 0.243 45.346 45.100 0.004 0.000 0.641 71 G HN 0.788 nan 8.290 nan 0.000 0.527 72 L N 2.170 123.409 121.223 0.026 0.000 2.295 72 L HA 0.611 4.952 4.340 0.002 0.000 0.285 72 L C 1.163 178.037 176.870 0.006 0.000 1.035 72 L CA -0.367 54.486 54.840 0.022 0.000 0.806 72 L CB 1.732 43.824 42.059 0.055 0.000 1.214 72 L HN 0.371 nan 8.230 nan 0.000 0.426 73 S N 0.164 115.857 115.700 -0.012 0.000 2.645 73 S HA 0.110 4.582 4.470 0.002 0.000 0.266 73 S C 1.179 175.750 174.600 -0.047 0.000 1.258 73 S CA -0.172 58.003 58.200 -0.041 0.000 0.990 73 S CB 1.481 64.665 63.200 -0.027 0.000 0.967 73 S HN 0.731 nan 8.310 nan 0.000 0.556 74 S N 0.135 115.761 115.700 -0.123 0.000 2.442 74 S HA -0.160 4.311 4.470 0.002 0.000 0.236 74 S C 1.184 175.851 174.600 0.111 0.000 1.007 74 S CA 1.008 59.146 58.200 -0.103 0.000 0.965 74 S CB -0.760 62.294 63.200 -0.243 0.000 0.773 74 S HN 0.900 nan 8.310 nan 0.000 0.504 75 D N 0.655 121.107 120.400 0.087 0.000 2.350 75 D HA -0.007 4.635 4.640 0.002 0.000 0.213 75 D C 0.115 176.480 176.300 0.107 0.000 1.031 75 D CA -0.100 53.995 54.000 0.158 0.000 0.861 75 D CB -0.582 40.274 40.800 0.093 0.000 0.926 75 D HN 0.336 nan 8.370 nan 0.000 0.520 76 D N 2.376 122.792 120.400 0.025 0.000 2.417 76 D HA -0.005 4.636 4.640 0.002 0.000 0.250 76 D C -1.246 174.887 176.300 -0.278 0.000 1.166 76 D CA -1.413 52.533 54.000 -0.091 0.000 0.881 76 D CB 2.058 42.828 40.800 -0.050 0.000 1.164 76 D HN -0.023 nan 8.370 nan 0.000 0.467 77 P HA -0.087 nan 4.420 nan 0.000 0.228 77 P C 0.534 177.442 177.300 -0.652 0.000 1.151 77 P CA 0.663 63.046 63.100 -1.195 0.000 0.770 77 P CB 0.463 31.651 31.700 -0.852 0.000 0.786 78 N N -0.229 118.254 118.700 -0.362 0.000 2.280 78 N HA 0.019 4.761 4.740 0.002 0.000 0.192 78 N C 0.576 176.065 175.510 -0.035 0.000 1.109 78 N CA 0.173 53.047 53.050 -0.294 0.000 0.855 78 N CB 0.258 38.402 38.487 -0.572 0.000 0.974 78 N HN 0.222 nan 8.380 nan 0.000 0.482 79 S N -0.502 115.226 115.700 0.047 0.000 2.585 79 S HA 0.152 4.624 4.470 0.002 0.000 0.273 79 S C 1.125 175.912 174.600 0.310 0.000 1.339 79 S CA -0.541 57.759 58.200 0.165 0.000 1.028 79 S CB 0.462 63.779 63.200 0.195 0.000 0.906 79 S HN 0.215 nan 8.310 nan 0.000 0.528 80 Y N 0.177 120.604 120.300 0.213 0.000 2.439 80 Y HA -0.110 4.441 4.550 0.002 0.000 0.292 80 Y C 2.440 178.401 175.900 0.102 0.000 1.130 80 Y CA 0.932 59.074 58.100 0.071 0.000 1.254 80 Y CB -0.320 38.074 38.460 -0.110 0.000 1.000 80 Y HN 0.788 nan 8.280 nan 0.000 0.554 81 H N -0.823 118.392 119.070 0.242 0.000 2.290 81 H HA -0.232 4.325 4.556 0.002 0.000 0.298 81 H C 1.917 177.344 175.328 0.164 0.000 1.087 81 H CA 2.363 58.524 56.048 0.188 0.000 1.291 81 H CB -0.665 29.203 29.762 0.176 0.000 1.369 81 H HN 0.332 nan 8.280 nan 0.000 0.492 82 F N -0.087 119.987 119.950 0.208 0.000 2.134 82 F HA -0.277 4.251 4.527 0.002 0.000 0.299 82 F C 2.391 178.220 175.800 0.048 0.000 1.097 82 F CA 1.384 59.442 58.000 0.096 0.000 1.264 82 F CB -0.521 38.525 39.000 0.078 0.000 1.001 82 F HN 0.204 nan 8.300 nan 0.000 0.479 83 Y N 0.221 120.663 120.300 0.237 0.000 2.081 83 Y HA -0.353 4.198 4.550 0.002 0.000 0.280 83 Y C 2.299 178.021 175.900 -0.295 0.000 1.163 83 Y CA 2.082 60.194 58.100 0.021 0.000 1.135 83 Y CB -0.235 38.255 38.460 0.050 0.000 0.970 83 Y HN 0.016 nan 8.280 nan 0.000 0.498 84 M N 0.554 120.109 119.600 -0.076 0.000 2.175 84 M HA -0.228 4.254 4.480 0.002 0.000 0.264 84 M C 1.802 177.464 176.300 -1.064 0.000 1.063 84 M CA 1.315 56.207 55.300 -0.680 0.000 1.119 84 M CB -1.365 30.719 32.600 -0.861 0.000 1.377 84 M HN 0.436 nan 8.290 nan 0.000 0.415 85 N N 0.518 118.819 118.700 -0.664 0.000 2.084 85 N HA -0.183 4.559 4.740 0.002 0.000 0.190 85 N C 1.390 176.601 175.510 -0.499 0.000 1.030 85 N CA 1.711 54.481 53.050 -0.467 0.000 0.849 85 N CB -0.280 38.064 38.487 -0.238 0.000 1.012 85 N HN 0.409 nan 8.380 nan 0.000 0.423 86 D N 0.504 120.573 120.400 -0.552 0.000 2.117 86 D HA -0.062 4.580 4.640 0.002 0.000 0.198 86 D C 1.795 177.898 176.300 -0.328 0.000 0.982 86 D CA 0.982 54.690 54.000 -0.486 0.000 0.828 86 D CB 0.270 40.753 40.800 -0.528 0.000 0.967 86 D HN -0.024 nan 8.370 nan 0.000 0.464 87 R N -1.157 119.085 120.500 -0.430 0.000 2.200 87 R HA 0.089 4.430 4.340 0.002 0.000 0.208 87 R C 1.080 177.309 176.300 -0.118 0.000 1.033 87 R CA 0.462 56.357 56.100 -0.341 0.000 1.000 87 R CB -0.223 29.664 30.300 -0.689 0.000 0.906 87 R HN 0.325 nan 8.270 nan 0.000 0.462 88 F N -1.571 118.081 119.950 -0.496 0.000 1.964 88 F HA 0.146 4.674 4.527 0.002 0.000 0.248 88 F C 1.250 176.861 175.800 -0.314 0.000 1.051 88 F CA -0.441 57.287 58.000 -0.454 0.000 1.221 88 F CB -0.453 38.083 39.000 -0.773 0.000 1.497 88 F HN -0.285 nan 8.300 nan 0.000 0.653 89 F N 2.438 122.080 119.950 -0.513 0.000 2.171 89 F HA -0.126 4.402 4.527 0.002 0.000 0.300 89 F C 2.621 178.123 175.800 -0.496 0.000 1.090 89 F CA 1.445 59.056 58.000 -0.649 0.000 1.293 89 F CB -1.702 36.958 39.000 -0.566 0.000 1.013 89 F HN 0.305 nan 8.300 nan 0.000 0.486 90 Q N -0.652 118.953 119.800 -0.325 0.000 2.437 90 Q HA -0.163 4.179 4.340 0.002 0.000 0.210 90 Q C 0.927 176.656 176.000 -0.452 0.000 0.972 90 Q CA 1.639 57.191 55.803 -0.419 0.000 0.903 90 Q CB -0.543 27.862 28.738 -0.554 0.000 0.967 90 Q HN 0.433 nan 8.270 nan 0.000 0.486 91 H N 0.312 119.258 119.070 -0.207 0.000 2.652 91 H HA 0.336 4.894 4.556 0.002 0.000 0.274 91 H C 0.735 175.902 175.328 -0.268 0.000 1.021 91 H CA 0.142 56.090 56.048 -0.167 0.000 1.187 91 H CB 0.558 30.244 29.762 -0.127 0.000 1.505 91 H HN 0.434 nan 8.280 nan 0.000 0.530 92 I N -1.435 118.911 120.570 -0.374 0.000 3.108 92 I HA 0.303 4.475 4.170 0.002 0.000 0.312 92 I C 0.008 175.943 176.117 -0.303 0.000 1.095 92 I CA -1.089 59.804 61.300 -0.678 0.000 1.000 92 I CB 2.360 39.580 38.000 -1.301 0.000 1.229 92 I HN -0.251 nan 8.210 nan 0.000 0.454 93 D N 1.696 122.004 120.400 -0.153 0.000 2.894 93 D HA 0.099 4.741 4.640 0.002 0.000 0.248 93 D C 0.308 176.621 176.300 0.022 0.000 1.291 93 D CA -0.261 53.767 54.000 0.046 0.000 0.840 93 D CB -0.193 40.739 40.800 0.220 0.000 1.044 93 D HN 0.634 nan 8.370 nan 0.000 0.484 94 S N -0.283 115.382 115.700 -0.058 0.000 2.634 94 S HA 0.248 4.720 4.470 0.002 0.000 0.261 94 S C 0.326 174.843 174.600 -0.139 0.000 1.271 94 S CA -0.766 57.387 58.200 -0.078 0.000 0.985 94 S CB 1.246 64.397 63.200 -0.081 0.000 0.968 94 S HN 0.109 nan 8.310 nan 0.000 0.568 95 K N 1.678 121.943 120.400 -0.224 0.000 2.284 95 K HA 0.252 4.573 4.320 0.002 0.000 0.287 95 K C -1.989 174.380 176.600 -0.384 0.000 1.081 95 K CA -1.959 54.186 56.287 -0.237 0.000 0.910 95 K CB 0.793 33.173 32.500 -0.200 0.000 1.088 95 K HN 0.397 nan 8.250 nan 0.000 0.478 96 P HA -0.231 nan 4.420 nan 0.000 0.217 96 P C 1.068 178.159 177.300 -0.349 0.000 1.148 96 P CA 1.243 64.189 63.100 -0.256 0.000 0.828 96 P CB 0.203 31.830 31.700 -0.122 0.000 0.783 97 S N -1.684 113.839 115.700 -0.295 0.000 2.555 97 S HA -0.012 4.459 4.470 0.002 0.000 0.230 97 S C 1.509 175.797 174.600 -0.520 0.000 0.978 97 S CA 0.444 58.473 58.200 -0.284 0.000 0.934 97 S CB -0.608 62.511 63.200 -0.136 0.000 0.766 97 S HN 0.008 nan 8.310 nan 0.000 0.533 98 R N 1.262 121.359 120.500 -0.671 0.000 2.466 98 R HA 0.260 4.601 4.340 0.002 0.000 0.279 98 R C -0.570 175.060 176.300 -1.117 0.000 0.976 98 R CA -0.014 55.599 56.100 -0.813 0.000 1.081 98 R CB -0.305 29.728 30.300 -0.445 0.000 1.215 98 R HN 0.551 nan 8.270 nan 0.000 0.546 99 H N 0.082 118.576 119.070 -0.960 0.000 2.541 99 H HA 0.306 4.863 4.556 0.002 0.000 0.316 99 H C -0.515 174.393 175.328 -0.700 0.000 1.043 99 H CA -0.510 55.062 56.048 -0.793 0.000 1.232 99 H CB 0.503 29.582 29.762 -1.139 0.000 1.406 99 H HN -0.118 nan 8.280 nan 0.000 0.469 100 F N 3.385 123.413 119.950 0.130 0.000 2.495 100 F HA 0.539 5.068 4.527 0.005 0.000 0.327 100 F C 0.257 176.216 175.800 0.266 0.000 1.103 100 F CA -0.686 57.423 58.000 0.182 0.000 0.949 100 F CB 1.789 40.861 39.000 0.120 0.000 1.142 100 F HN 0.226 nan 8.300 nan 0.000 0.457 101 I N 3.066 123.876 120.570 0.400 0.000 2.752 101 I HA 0.342 4.513 4.170 0.002 0.000 0.295 101 I C -2.692 173.464 176.117 0.065 0.000 1.219 101 I CA -2.376 58.990 61.300 0.110 0.000 1.030 101 I CB 2.685 40.454 38.000 -0.385 0.000 1.259 101 I HN 0.266 nan 8.210 nan 0.000 0.423 102 P HA 0.022 nan 4.420 nan 0.000 0.268 102 P C -0.818 176.538 177.300 0.094 0.000 1.205 102 P CA -0.171 62.732 63.100 -0.330 0.000 0.771 102 P CB 0.370 31.750 31.700 -0.532 0.000 0.858 103 N N 1.903 120.675 118.700 0.120 0.000 2.482 103 N HA 0.116 4.857 4.740 0.002 0.000 0.242 103 N C 1.398 176.945 175.510 0.062 0.000 1.100 103 N CA 0.045 53.174 53.050 0.131 0.000 0.946 103 N CB -0.314 38.234 38.487 0.102 0.000 1.227 103 N HN 0.451 nan 8.380 nan 0.000 0.508 104 G N 2.604 111.444 108.800 0.066 0.000 2.625 104 G HA2 -0.205 3.757 3.960 0.002 0.000 0.214 104 G HA3 -0.205 3.757 3.960 0.002 0.000 0.214 104 G C 0.982 175.897 174.900 0.025 0.000 1.132 104 G CA 0.028 45.155 45.100 0.045 0.000 0.782 104 G HN 0.701 nan 8.290 nan 0.000 0.538 105 N N 0.155 118.860 118.700 0.009 0.000 2.230 105 N HA 0.296 5.037 4.740 0.002 0.000 0.202 105 N C 0.994 176.508 175.510 0.007 0.000 1.119 105 N CA -0.272 52.778 53.050 0.000 0.000 0.851 105 N CB 0.177 38.652 38.487 -0.019 0.000 0.990 105 N HN 0.211 nan 8.380 nan 0.000 0.497 106 A N 0.584 123.415 122.820 0.018 0.000 2.466 106 A HA 0.046 4.368 4.320 0.002 0.000 0.238 106 A C 0.748 178.343 177.584 0.019 0.000 1.074 106 A CA -0.078 51.973 52.037 0.023 0.000 0.774 106 A CB 0.336 19.358 19.000 0.035 0.000 1.015 106 A HN 0.261 nan 8.150 nan 0.000 0.498 107 D N -0.188 120.223 120.400 0.018 0.000 2.178 107 D HA -0.054 4.587 4.640 0.002 0.000 0.202 107 D C -0.058 176.252 176.300 0.017 0.000 0.974 107 D CA 1.554 55.563 54.000 0.015 0.000 0.841 107 D CB 0.206 41.015 40.800 0.015 0.000 0.953 107 D HN 0.590 nan 8.370 nan 0.000 0.478 108 D N -0.066 120.347 120.400 0.022 0.000 2.454 108 D HA 0.140 4.782 4.640 0.002 0.000 0.247 108 D C 1.103 177.420 176.300 0.029 0.000 1.129 108 D CA -0.301 53.713 54.000 0.024 0.000 0.877 108 D CB 0.863 41.678 40.800 0.025 0.000 1.082 108 D HN -0.064 nan 8.370 nan 0.000 0.537 109 L N 2.319 123.557 121.223 0.026 0.000 2.156 109 L HA -0.021 4.320 4.340 0.002 0.000 0.208 109 L C 2.148 179.040 176.870 0.037 0.000 1.095 109 L CA 0.673 55.529 54.840 0.028 0.000 0.770 109 L CB 0.009 42.080 42.059 0.020 0.000 0.914 109 L HN 0.419 nan 8.230 nan 0.000 0.439 110 E N 0.460 120.683 120.200 0.039 0.000 2.058 110 E HA -0.242 4.110 4.350 0.002 0.000 0.194 110 E C 2.315 178.946 176.600 0.052 0.000 0.997 110 E CA 1.322 57.751 56.400 0.049 0.000 0.801 110 E CB -0.118 29.608 29.700 0.043 0.000 0.746 110 E HN 0.499 nan 8.360 nan 0.000 0.450 111 A N 1.304 124.151 122.820 0.045 0.000 1.933 111 A HA -0.233 4.088 4.320 0.002 0.000 0.218 111 A C 2.029 179.649 177.584 0.059 0.000 1.175 111 A CA 1.737 53.802 52.037 0.047 0.000 0.628 111 A CB -0.411 18.612 19.000 0.038 0.000 0.814 111 A HN 0.166 nan 8.150 nan 0.000 0.444 112 E N -0.108 120.128 120.200 0.060 0.000 2.085 112 E HA -0.187 4.165 4.350 0.002 0.000 0.194 112 E C 1.833 178.493 176.600 0.101 0.000 0.994 112 E CA 1.893 58.338 56.400 0.076 0.000 0.801 112 E CB -0.843 28.891 29.700 0.057 0.000 0.743 112 E HN 0.553 nan 8.360 nan 0.000 0.453 113 C N 0.316 119.667 119.300 0.085 0.000 2.429 113 C HA 0.006 4.467 4.460 0.002 0.000 0.277 113 C C 2.602 177.675 174.990 0.139 0.000 1.262 113 C CA 0.889 59.974 59.018 0.113 0.000 1.733 113 C CB -0.954 26.844 27.740 0.096 0.000 2.010 113 C HN 0.450 nan 8.230 nan 0.000 0.483 114 R N 0.444 121.004 120.500 0.100 0.000 2.081 114 R HA -0.087 4.255 4.340 0.002 0.000 0.235 114 R C 2.447 178.792 176.300 0.075 0.000 1.131 114 R CA 1.243 57.390 56.100 0.080 0.000 0.960 114 R CB -0.304 30.029 30.300 0.056 0.000 0.856 114 R HN 0.581 nan 8.270 nan 0.000 0.436 115 R N -0.718 119.831 120.500 0.082 0.000 2.120 115 R HA -0.164 4.178 4.340 0.002 0.000 0.234 115 R C 2.072 178.417 176.300 0.074 0.000 1.123 115 R CA 1.336 57.474 56.100 0.063 0.000 0.975 115 R CB -0.329 30.012 30.300 0.068 0.000 0.866 115 R HN 0.272 nan 8.270 nan 0.000 0.446 116 Y N 1.692 121.992 120.300 0.000 0.000 2.200 116 Y HA -0.227 4.324 4.550 0.002 0.000 0.290 116 Y C 2.391 178.280 175.900 -0.018 0.000 1.137 116 Y CA 1.810 59.905 58.100 -0.008 0.000 1.163 116 Y CB -0.065 38.411 38.460 0.027 0.000 0.988 116 Y HN -0.025 nan 8.280 nan 0.000 0.518 117 E N 0.217 120.480 120.200 0.106 0.000 2.077 117 E HA -0.246 4.105 4.350 0.002 0.000 0.193 117 E C 2.095 178.663 176.600 -0.054 0.000 0.989 117 E CA 1.905 58.320 56.400 0.026 0.000 0.800 117 E CB -0.231 29.513 29.700 0.073 0.000 0.746 117 E HN 0.603 nan 8.360 nan 0.000 0.452 118 Q N -0.523 119.252 119.800 -0.041 0.000 2.124 118 Q HA -0.148 4.194 4.340 0.002 0.000 0.202 118 Q C 2.156 178.080 176.000 -0.127 0.000 0.977 118 Q CA 1.373 57.138 55.803 -0.063 0.000 0.850 118 Q CB -0.214 28.502 28.738 -0.036 0.000 0.901 118 Q HN 0.300 nan 8.270 nan 0.000 0.429 119 L N -0.084 121.018 121.223 -0.200 0.000 2.027 119 L HA -0.142 4.200 4.340 0.002 0.000 0.206 119 L C 2.051 178.723 176.870 -0.329 0.000 1.074 119 L CA 1.481 56.130 54.840 -0.319 0.000 0.745 119 L CB -0.557 41.218 42.059 -0.473 0.000 0.898 119 L HN -0.004 nan 8.230 nan 0.000 0.433 120 V N 0.321 120.024 119.914 -0.352 0.000 2.332 120 V HA -0.338 3.783 4.120 0.002 0.000 0.248 120 V C 2.490 178.498 176.094 -0.143 0.000 1.055 120 V CA 2.170 64.316 62.300 -0.255 0.000 1.038 120 V CB -0.941 30.747 31.823 -0.224 0.000 0.651 120 V HN 0.639 nan 8.190 nan 0.000 0.450 121 D N 0.435 120.767 120.400 -0.112 0.000 2.117 121 D HA -0.181 4.461 4.640 0.002 0.000 0.197 121 D C 2.318 178.575 176.300 -0.072 0.000 0.987 121 D CA 1.872 55.831 54.000 -0.070 0.000 0.829 121 D CB 0.118 40.888 40.800 -0.050 0.000 0.961 121 D HN 0.584 nan 8.370 nan 0.000 0.460 122 S N 0.094 115.737 115.700 -0.096 0.000 2.447 122 S HA -0.086 4.385 4.470 0.002 0.000 0.233 122 S C 2.315 176.868 174.600 -0.079 0.000 1.006 122 S CA 0.384 58.533 58.200 -0.085 0.000 0.957 122 S CB -0.580 62.559 63.200 -0.101 0.000 0.773 122 S HN 0.347 nan 8.310 nan 0.000 0.507 123 L N 0.909 122.074 121.223 -0.097 0.000 2.552 123 L HA 0.243 4.584 4.340 0.002 0.000 0.227 123 L C 1.890 178.740 176.870 -0.033 0.000 1.146 123 L CA 0.487 55.289 54.840 -0.063 0.000 0.858 123 L CB -0.797 41.219 42.059 -0.070 0.000 0.969 123 L HN 0.634 nan 8.230 nan 0.000 0.451 124 G N -0.209 108.570 108.800 -0.035 0.000 2.130 124 G HA2 -0.212 3.749 3.960 0.002 0.000 0.216 124 G HA3 -0.212 3.749 3.960 0.002 0.000 0.216 124 G C -0.118 174.775 174.900 -0.012 0.000 0.999 124 G CA -0.142 44.947 45.100 -0.019 0.000 0.686 124 G HN 0.393 nan 8.290 nan 0.000 0.515 125 D N -1.898 118.490 120.400 -0.020 0.000 9.601 125 D HA -0.129 4.512 4.640 0.002 0.000 0.351 125 D C 0.723 177.027 176.300 0.005 0.000 2.917 125 D CA 1.543 55.538 54.000 -0.009 0.000 2.218 125 D CB -1.379 39.425 40.800 0.006 0.000 1.166 125 D HN 1.401 nan 8.370 nan 0.000 1.105 126 T N -2.096 112.469 114.554 0.018 0.000 2.909 126 T HA 0.354 4.706 4.350 0.002 0.000 0.289 126 T C 0.755 175.476 174.700 0.035 0.000 1.005 126 T CA -0.492 61.627 62.100 0.032 0.000 1.084 126 T CB 1.393 70.282 68.868 0.035 0.000 0.975 126 T HN 0.255 nan 8.240 nan 0.000 0.509 127 D N 0.770 121.193 120.400 0.039 0.000 2.194 127 D HA 0.164 4.806 4.640 0.002 0.000 0.204 127 D C 0.561 176.882 176.300 0.035 0.000 0.964 127 D CA 0.868 54.889 54.000 0.036 0.000 0.846 127 D CB 0.477 41.298 40.800 0.035 0.000 0.962 127 D HN 0.524 nan 8.370 nan 0.000 0.490 128 I N 0.134 120.724 120.570 0.033 0.000 2.827 128 I HA 0.154 4.326 4.170 0.002 0.000 0.298 128 I C -1.852 174.269 176.117 0.008 0.000 1.235 128 I CA -0.659 60.651 61.300 0.015 0.000 1.021 128 I CB 2.588 40.595 38.000 0.012 0.000 1.259 128 I HN -0.351 nan 8.210 nan 0.000 0.427 129 Q N 5.918 125.701 119.800 -0.028 0.000 2.320 129 Q HA 0.502 4.844 4.340 0.002 0.000 0.268 129 Q C -1.982 173.976 176.000 -0.069 0.000 1.023 129 Q CA -0.428 55.352 55.803 -0.038 0.000 0.744 129 Q CB 1.625 30.330 28.738 -0.055 0.000 1.246 129 Q HN 0.591 nan 8.270 nan 0.000 0.462 130 L N 4.337 125.523 121.223 -0.062 0.000 2.380 130 L HA 0.473 4.814 4.340 0.002 0.000 0.273 130 L C -0.573 176.234 176.870 -0.106 0.000 1.138 130 L CA 0.480 55.263 54.840 -0.095 0.000 0.832 130 L CB 0.576 42.566 42.059 -0.114 0.000 1.124 130 L HN 0.675 nan 8.230 nan 0.000 0.454 131 L N 1.829 122.983 121.223 -0.115 0.000 2.371 131 L HA 0.782 5.123 4.340 0.002 0.000 0.262 131 L C 0.352 177.160 176.870 -0.104 0.000 1.006 131 L CA -0.649 54.121 54.840 -0.116 0.000 0.818 131 L CB 2.073 44.063 42.059 -0.114 0.000 1.354 131 L HN 0.676 nan 8.230 nan 0.000 0.415 132 G N 0.627 109.369 108.800 -0.096 0.000 2.887 132 G HA2 0.763 4.725 3.960 0.002 0.000 0.277 132 G HA3 0.763 4.725 3.960 0.002 0.000 0.277 132 G C -1.530 173.345 174.900 -0.040 0.000 1.346 132 G CA -0.504 44.561 45.100 -0.058 0.000 1.058 132 G HN 0.488 nan 8.290 nan 0.000 0.535 133 I N -0.292 120.261 120.570 -0.029 0.000 2.582 133 I HA 0.583 4.754 4.170 0.002 0.000 0.292 133 I C 0.684 176.724 176.117 -0.129 0.000 1.066 133 I CA -0.787 60.475 61.300 -0.064 0.000 1.053 133 I CB 1.802 39.767 38.000 -0.058 0.000 1.241 133 I HN 0.691 nan 8.210 nan 0.000 0.421 134 G N 5.072 113.643 108.800 -0.381 0.000 2.634 134 G HA2 0.200 4.161 3.960 0.002 0.000 0.255 134 G HA3 0.200 4.161 3.960 0.002 0.000 0.255 134 G C 0.543 175.255 174.900 -0.314 0.000 1.205 134 G CA -0.415 44.249 45.100 -0.727 0.000 0.884 134 G HN 0.784 nan 8.290 nan 0.000 0.549 135 R N 0.117 120.500 120.500 -0.196 0.000 2.159 135 R HA -0.122 4.219 4.340 0.002 0.000 0.237 135 R C 1.478 177.773 176.300 -0.008 0.000 1.131 135 R CA 1.519 57.588 56.100 -0.052 0.000 0.982 135 R CB -0.008 30.287 30.300 -0.008 0.000 0.868 135 R HN 0.675 nan 8.270 nan 0.000 0.453 136 N N -0.682 117.976 118.700 -0.071 0.000 2.268 136 N HA 0.052 4.793 4.740 0.002 0.000 0.204 136 N C 0.808 176.275 175.510 -0.073 0.000 1.124 136 N CA 0.697 53.759 53.050 0.020 0.000 0.838 136 N CB 0.858 39.368 38.487 0.039 0.000 0.994 136 N HN 0.229 nan 8.380 nan 0.000 0.489 137 G N 0.451 109.088 108.800 -0.272 0.000 2.157 137 G HA2 -0.316 3.645 3.960 0.002 0.000 0.248 137 G HA3 -0.316 3.645 3.960 0.002 0.000 0.248 137 G C 0.016 174.619 174.900 -0.495 0.000 0.979 137 G CA 0.306 44.918 45.100 -0.813 0.000 0.650 137 G HN 0.937 nan 8.290 nan 0.000 0.529 138 H N -0.209 118.746 119.070 -0.192 0.000 2.852 138 H HA 0.505 5.062 4.556 0.003 0.000 0.362 138 H C 0.609 175.869 175.328 -0.114 0.000 1.122 138 H CA 0.220 56.210 56.048 -0.096 0.000 1.419 138 H CB 0.843 30.628 29.762 0.039 0.000 1.401 138 H HN 0.675 nan 8.280 nan 0.000 0.609 139 I N -0.813 119.826 120.570 0.116 0.000 2.608 139 I HA 0.563 4.735 4.170 0.002 0.000 0.295 139 I C 0.780 176.872 176.117 -0.042 0.000 1.049 139 I CA -0.452 60.857 61.300 0.015 0.000 1.063 139 I CB 2.043 40.001 38.000 -0.071 0.000 1.248 139 I HN 0.989 nan 8.210 nan 0.000 0.424 140 G N 4.650 113.368 108.800 -0.136 0.000 2.614 140 G HA2 -0.318 3.643 3.960 0.002 0.000 0.303 140 G HA3 -0.318 3.643 3.960 0.002 0.000 0.303 140 G C -0.133 174.516 174.900 -0.419 0.000 1.270 140 G CA 0.860 45.786 45.100 -0.289 0.000 0.988 140 G HN 0.777 nan 8.290 nan 0.000 0.551 141 F N 2.099 121.897 119.950 -0.253 0.000 2.850 141 F HA 0.299 4.827 4.527 0.002 0.000 0.306 141 F C 0.987 176.663 175.800 -0.208 0.000 1.162 141 F CA -0.648 57.135 58.000 -0.361 0.000 1.327 141 F CB 0.335 39.159 39.000 -0.294 0.000 0.953 141 F HN 0.093 nan 8.300 nan 0.000 0.507 142 N N 2.743 121.476 118.700 0.055 0.000 2.421 142 N HA 0.038 4.779 4.740 0.002 0.000 0.260 142 N C 0.121 175.717 175.510 0.144 0.000 1.173 142 N CA 0.207 53.336 53.050 0.132 0.000 0.960 142 N CB 0.595 39.169 38.487 0.145 0.000 1.273 142 N HN 0.320 nan 8.380 nan 0.000 0.497 143 E N 1.827 122.113 120.200 0.144 0.000 2.342 143 E HA 0.280 4.631 4.350 0.002 0.000 0.257 143 E C -2.147 174.536 176.600 0.139 0.000 1.150 143 E CA -1.735 54.758 56.400 0.155 0.000 0.926 143 E CB 0.107 29.880 29.700 0.120 0.000 1.074 143 E HN 0.223 nan 8.360 nan 0.000 0.449 144 P HA -0.040 nan 4.420 nan 0.000 0.263 144 P C 0.570 177.932 177.300 0.103 0.000 1.175 144 P CA 1.353 64.524 63.100 0.117 0.000 0.761 144 P CB 0.238 32.007 31.700 0.115 0.000 0.794 145 G N 1.329 110.188 108.800 0.098 0.000 2.176 145 G HA2 -0.198 3.763 3.960 0.002 0.000 0.232 145 G HA3 -0.198 3.763 3.960 0.002 0.000 0.232 145 G C 0.256 175.196 174.900 0.067 0.000 0.986 145 G CA -0.100 45.040 45.100 0.066 0.000 0.643 145 G HN 0.589 nan 8.290 nan 0.000 0.522 146 T N 1.635 116.256 114.554 0.112 0.000 2.851 146 T HA 0.494 4.845 4.350 0.002 0.000 0.298 146 T C 0.773 175.547 174.700 0.123 0.000 0.977 146 T CA 0.745 62.916 62.100 0.118 0.000 1.126 146 T CB 1.531 70.505 68.868 0.177 0.000 0.916 146 T HN 0.680 nan 8.240 nan 0.000 0.529 147 S N 2.144 117.880 115.700 0.060 0.000 2.552 147 S HA 0.040 4.511 4.470 0.002 0.000 0.289 147 S C 1.044 175.788 174.600 0.239 0.000 1.304 147 S CA -0.610 57.627 58.200 0.062 0.000 1.063 147 S CB -0.132 63.075 63.200 0.012 0.000 0.848 147 S HN 0.484 nan 8.310 nan 0.000 0.499 148 F N 3.276 123.239 119.950 0.021 0.000 2.451 148 F HA 0.075 4.603 4.527 0.002 0.000 0.299 148 F C 1.952 177.765 175.800 0.021 0.000 1.101 148 F CA 0.780 58.798 58.000 0.030 0.000 1.436 148 F CB -0.597 38.428 39.000 0.041 0.000 1.074 148 F HN 0.642 nan 8.300 nan 0.000 0.553 149 K N 0.286 120.793 120.400 0.179 0.000 2.444 149 K HA 0.054 4.376 4.320 0.002 0.000 0.193 149 K C 0.916 177.547 176.600 0.051 0.000 1.024 149 K CA 0.089 56.433 56.287 0.095 0.000 1.077 149 K CB 0.016 32.551 32.500 0.059 0.000 0.833 149 K HN 0.134 nan 8.250 nan 0.000 0.517 150 S N 1.141 116.866 115.700 0.041 0.000 2.568 150 S HA 0.151 4.622 4.470 0.002 0.000 0.282 150 S C 0.331 174.945 174.600 0.024 0.000 1.338 150 S CA -0.510 57.667 58.200 -0.039 0.000 1.045 150 S CB 1.154 64.288 63.200 -0.110 0.000 0.873 150 S HN 0.062 nan 8.310 nan 0.000 0.516 151 R N 0.488 121.000 120.500 0.020 0.000 3.006 151 R HA 0.493 4.834 4.340 0.002 0.000 0.235 151 R C -0.069 176.365 176.300 0.223 0.000 1.362 151 R CA -0.836 55.323 56.100 0.098 0.000 1.067 151 R CB 0.097 30.437 30.300 0.067 0.000 1.396 151 R HN 0.731 nan 8.270 nan 0.000 0.504 152 T N 2.819 117.500 114.554 0.211 0.000 2.908 152 T HA 0.121 4.473 4.350 0.002 0.000 0.301 152 T C 0.095 174.962 174.700 0.278 0.000 1.019 152 T CA 0.483 62.728 62.100 0.241 0.000 1.152 152 T CB -0.240 68.771 68.868 0.239 0.000 0.966 152 T HN 0.537 nan 8.240 nan 0.000 0.540 153 H N -0.665 118.439 119.070 0.056 0.000 3.014 153 H HA 0.415 4.972 4.556 0.002 0.000 0.337 153 H C -1.517 173.834 175.328 0.039 0.000 1.320 153 H CA -1.045 55.030 56.048 0.046 0.000 1.128 153 H CB 0.178 29.968 29.762 0.045 0.000 1.862 153 H HN 0.300 nan 8.280 nan 0.000 0.536 154 V N 2.046 121.981 119.914 0.036 0.000 2.488 154 V HA 0.361 4.483 4.120 0.002 0.000 0.277 154 V C 0.780 176.856 176.094 -0.030 0.000 1.046 154 V CA -0.355 61.929 62.300 -0.026 0.000 0.986 154 V CB 0.660 32.498 31.823 0.024 0.000 0.989 154 V HN 0.614 nan 8.190 nan 0.000 0.475 155 V N 1.850 121.708 119.914 -0.093 0.000 2.823 155 V HA 0.691 4.812 4.120 0.002 0.000 0.312 155 V C -0.168 175.893 176.094 -0.055 0.000 1.072 155 V CA -0.496 61.769 62.300 -0.059 0.000 0.937 155 V CB 2.084 33.837 31.823 -0.117 0.000 1.013 155 V HN 0.706 nan 8.190 nan 0.000 0.430 156 T N 5.411 119.947 114.554 -0.031 0.000 2.733 156 T HA 0.549 4.901 4.350 0.002 0.000 0.294 156 T C 0.064 174.718 174.700 -0.076 0.000 0.956 156 T CA -0.203 61.867 62.100 -0.050 0.000 0.987 156 T CB 0.507 69.361 68.868 -0.023 0.000 0.920 156 T HN 0.623 nan 8.240 nan 0.000 0.470 157 L N 3.829 124.971 121.223 -0.135 0.000 2.453 157 L HA 0.182 4.524 4.340 0.002 0.000 0.272 157 L C 0.931 177.750 176.870 -0.084 0.000 1.182 157 L CA -0.644 54.091 54.840 -0.176 0.000 0.858 157 L CB 0.122 42.018 42.059 -0.273 0.000 1.120 157 L HN 0.542 nan 8.230 nan 0.000 0.474 158 N N 1.809 120.486 118.700 -0.037 0.000 2.453 158 N HA -0.019 4.722 4.740 0.002 0.000 0.253 158 N C 0.959 176.467 175.510 -0.003 0.000 1.252 158 N CA -0.292 52.761 53.050 0.006 0.000 0.917 158 N CB 0.588 39.109 38.487 0.056 0.000 1.117 158 N HN 0.454 nan 8.380 nan 0.000 0.442 159 E N 0.760 120.960 120.200 -0.001 0.000 2.118 159 E HA -0.239 4.113 4.350 0.002 0.000 0.195 159 E C 1.368 177.976 176.600 0.013 0.000 0.992 159 E CA 0.951 57.347 56.400 -0.007 0.000 0.804 159 E CB -0.104 29.592 29.700 -0.007 0.000 0.741 159 E HN 0.637 nan 8.360 nan 0.000 0.458 160 Q N 0.256 120.077 119.800 0.035 0.000 2.124 160 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 160 Q C 1.720 177.767 176.000 0.078 0.000 0.977 160 Q CA 1.697 57.529 55.803 0.050 0.000 0.850 160 Q CB 0.053 28.824 28.738 0.055 0.000 0.901 160 Q HN 0.218 nan 8.270 nan 0.000 0.429 161 T N 0.338 114.955 114.554 0.105 0.000 2.777 161 T HA -0.082 4.270 4.350 0.002 0.000 0.266 161 T C 1.690 176.455 174.700 0.108 0.000 1.040 161 T CA 1.144 63.345 62.100 0.168 0.000 1.141 161 T CB -0.096 68.865 68.868 0.155 0.000 0.868 161 T HN 0.329 nan 8.240 nan 0.000 0.444 162 R N 0.893 121.405 120.500 0.020 0.000 2.081 162 R HA -0.078 4.264 4.340 0.002 0.000 0.235 162 R C 2.689 178.989 176.300 0.001 0.000 1.131 162 R CA 1.250 57.334 56.100 -0.028 0.000 0.960 162 R CB -0.293 29.952 30.300 -0.091 0.000 0.856 162 R HN 0.474 nan 8.270 nan 0.000 0.436 163 Q N 0.614 120.423 119.800 0.014 0.000 2.061 163 Q HA -0.173 4.169 4.340 0.002 0.000 0.204 163 Q C 2.046 178.071 176.000 0.042 0.000 0.984 163 Q CA 1.810 57.623 55.803 0.016 0.000 0.846 163 Q CB -0.089 28.658 28.738 0.015 0.000 0.902 163 Q HN 0.379 nan 8.270 nan 0.000 0.421 164 A N 0.817 123.684 122.820 0.078 0.000 1.933 164 A HA -0.161 4.160 4.320 0.002 0.000 0.218 164 A C 1.595 179.261 177.584 0.136 0.000 1.175 164 A CA 1.659 53.756 52.037 0.099 0.000 0.628 164 A CB -0.387 18.693 19.000 0.134 0.000 0.814 164 A HN 0.443 nan 8.150 nan 0.000 0.444 165 N N -0.209 118.623 118.700 0.221 0.000 2.353 165 N HA 0.195 4.937 4.740 0.002 0.000 0.185 165 N C 1.478 177.202 175.510 0.357 0.000 1.098 165 N CA 0.817 54.102 53.050 0.392 0.000 0.872 165 N CB -0.224 38.604 38.487 0.568 0.000 0.970 165 N HN 0.427 nan 8.380 nan 0.000 0.467 166 A N 1.899 124.816 122.820 0.163 0.000 1.978 166 A HA -0.220 4.101 4.320 0.002 0.000 0.220 166 A C 2.120 179.786 177.584 0.136 0.000 1.170 166 A CA 1.271 53.389 52.037 0.136 0.000 0.636 166 A CB -0.503 18.512 19.000 0.025 0.000 0.810 166 A HN 0.470 nan 8.150 nan 0.000 0.448 167 R N -1.603 118.877 120.500 -0.034 0.000 2.211 167 R HA -0.183 4.159 4.340 0.002 0.000 0.240 167 R C 1.249 177.425 176.300 -0.207 0.000 1.144 167 R CA 1.931 57.914 56.100 -0.195 0.000 0.992 167 R CB -0.695 29.369 30.300 -0.392 0.000 0.869 167 R HN 0.618 nan 8.270 nan 0.000 0.462 168 Y N -0.458 119.939 120.300 0.161 0.000 2.482 168 Y HA 0.250 4.801 4.550 0.002 0.000 0.270 168 Y C 0.314 176.093 175.900 -0.202 0.000 1.152 168 Y CA -0.612 57.487 58.100 -0.002 0.000 1.292 168 Y CB 0.359 38.809 38.460 -0.016 0.000 1.070 168 Y HN -0.114 nan 8.280 nan 0.000 0.528 169 F N -0.140 119.868 119.950 0.097 0.000 2.483 169 F HA 0.335 4.863 4.527 0.002 0.000 0.329 169 F C -1.380 174.417 175.800 -0.004 0.000 1.064 169 F CA -2.717 55.295 58.000 0.020 0.000 0.986 169 F CB 0.683 39.666 39.000 -0.028 0.000 1.218 169 F HN -0.264 nan 8.300 nan 0.000 0.484 170 P HA -0.035 nan 4.420 nan 0.000 0.220 170 P C -0.633 176.709 177.300 0.071 0.000 1.148 170 P CA 1.045 64.191 63.100 0.077 0.000 0.803 170 P CB 0.182 31.911 31.700 0.049 0.000 0.782 171 S N -3.148 112.606 115.700 0.089 0.000 2.588 171 S HA 0.290 4.762 4.470 0.002 0.000 0.269 171 S C 0.431 175.033 174.600 0.002 0.000 1.157 171 S CA -0.765 57.454 58.200 0.032 0.000 0.824 171 S CB 0.555 63.759 63.200 0.007 0.000 1.126 171 S HN -0.168 nan 8.310 nan 0.000 0.464 172 I N 1.765 122.317 120.570 -0.029 0.000 2.361 172 I HA -0.098 4.073 4.170 0.002 0.000 0.251 172 I C 1.701 177.745 176.117 -0.122 0.000 1.133 172 I CA 2.173 63.427 61.300 -0.077 0.000 1.413 172 I CB -0.720 37.246 38.000 -0.057 0.000 1.073 172 I HN 0.906 nan 8.210 nan 0.000 0.424 173 D N -0.923 119.423 120.400 -0.089 0.000 2.310 173 D HA -0.137 4.505 4.640 0.002 0.000 0.212 173 D C 1.861 178.083 176.300 -0.130 0.000 0.965 173 D CA 1.083 55.024 54.000 -0.098 0.000 0.879 173 D CB -0.554 40.209 40.800 -0.063 0.000 0.921 173 D HN 0.441 nan 8.370 nan 0.000 0.510 174 S N -0.318 115.298 115.700 -0.140 0.000 2.524 174 S HA 0.104 4.575 4.470 0.002 0.000 0.216 174 S C 0.818 175.147 174.600 -0.451 0.000 0.987 174 S CA -0.517 57.589 58.200 -0.155 0.000 0.909 174 S CB -0.213 63.006 63.200 0.032 0.000 0.781 174 S HN 0.096 nan 8.310 nan 0.000 0.521 175 V N 4.603 124.111 119.914 -0.678 0.000 2.485 175 V HA 0.206 4.327 4.120 0.002 0.000 0.287 175 V C -2.130 173.554 176.094 -0.683 0.000 1.022 175 V CA -1.488 60.132 62.300 -1.134 0.000 1.067 175 V CB -0.082 31.265 31.823 -0.794 0.000 0.967 175 V HN 0.239 nan 8.190 nan 0.000 0.479 176 P HA 0.158 nan 4.420 nan 0.000 0.269 176 P C 0.404 177.546 177.300 -0.264 0.000 1.215 176 P CA -0.146 62.716 63.100 -0.396 0.000 0.780 176 P CB 0.702 32.176 31.700 -0.377 0.000 0.898 177 K N 0.648 120.948 120.400 -0.168 0.000 2.323 177 K HA 0.088 4.410 4.320 0.002 0.000 0.197 177 K C 0.460 176.997 176.600 -0.104 0.000 1.043 177 K CA 0.858 57.068 56.287 -0.128 0.000 0.997 177 K CB 0.193 32.633 32.500 -0.099 0.000 0.807 177 K HN 0.409 nan 8.250 nan 0.000 0.497 178 K N -0.389 119.965 120.400 -0.077 0.000 2.433 178 K HA 0.676 4.997 4.320 0.002 0.000 0.252 178 K C -1.292 175.294 176.600 -0.024 0.000 1.015 178 K CA -0.898 55.352 56.287 -0.061 0.000 0.860 178 K CB 2.377 34.855 32.500 -0.038 0.000 1.359 178 K HN -0.053 nan 8.250 nan 0.000 0.452 179 A N 0.857 123.649 122.820 -0.046 0.000 2.602 179 A HA 0.686 5.008 4.320 0.002 0.000 0.290 179 A C -2.029 175.545 177.584 -0.016 0.000 1.114 179 A CA -0.704 51.333 52.037 0.001 0.000 0.683 179 A CB 0.929 19.924 19.000 -0.008 0.000 1.281 179 A HN 0.381 nan 8.150 nan 0.000 0.416 180 L N 0.682 121.902 121.223 -0.005 0.000 2.307 180 L HA 0.798 5.139 4.340 0.002 0.000 0.284 180 L C 0.371 177.196 176.870 -0.075 0.000 1.023 180 L CA 0.068 54.871 54.840 -0.062 0.000 0.810 180 L CB 1.769 43.784 42.059 -0.073 0.000 1.231 180 L HN 0.780 nan 8.230 nan 0.000 0.423 181 T N 3.848 118.322 114.554 -0.134 0.000 2.933 181 T HA 0.529 4.881 4.350 0.002 0.000 0.305 181 T C -0.152 174.523 174.700 -0.043 0.000 1.092 181 T CA -0.661 61.372 62.100 -0.112 0.000 1.008 181 T CB 0.757 69.562 68.868 -0.105 0.000 1.102 181 T HN 0.453 nan 8.240 nan 0.000 0.469 182 M N 3.050 122.663 119.600 0.021 0.000 2.245 182 M HA 0.242 4.723 4.480 0.002 0.000 0.335 182 M C 1.291 177.663 176.300 0.120 0.000 1.155 182 M CA 0.320 55.688 55.300 0.114 0.000 1.055 182 M CB 0.114 32.776 32.600 0.104 0.000 1.670 182 M HN 0.802 nan 8.290 nan 0.000 0.447 183 G N 2.158 111.067 108.800 0.182 0.000 2.588 183 G HA2 0.391 4.352 3.960 0.002 0.000 0.281 183 G HA3 0.391 4.352 3.960 0.002 0.000 0.281 183 G C 0.791 175.757 174.900 0.110 0.000 1.236 183 G CA -0.734 44.491 45.100 0.209 0.000 0.969 183 G HN 0.853 nan 8.290 nan 0.000 0.504 184 I N -0.842 119.788 120.570 0.100 0.000 2.226 184 I HA -0.191 3.981 4.170 0.002 0.000 0.245 184 I C 2.823 178.952 176.117 0.021 0.000 1.100 184 I CA 1.383 62.702 61.300 0.032 0.000 1.374 184 I CB -0.075 37.941 38.000 0.027 0.000 1.057 184 I HN 0.481 nan 8.210 nan 0.000 0.413 185 Q N 0.958 120.791 119.800 0.054 0.000 2.119 185 Q HA -0.151 4.190 4.340 0.002 0.000 0.201 185 Q C 2.027 178.054 176.000 0.046 0.000 0.972 185 Q CA 2.229 58.062 55.803 0.050 0.000 0.847 185 Q CB -0.414 28.358 28.738 0.058 0.000 0.903 185 Q HN 0.442 nan 8.270 nan 0.000 0.433 186 T N 0.600 115.187 114.554 0.054 0.000 2.720 186 T HA -0.140 4.212 4.350 0.002 0.000 0.268 186 T C 1.752 176.474 174.700 0.036 0.000 1.037 186 T CA 1.611 63.742 62.100 0.052 0.000 1.144 186 T CB -0.281 68.634 68.868 0.079 0.000 0.864 186 T HN 0.277 nan 8.240 nan 0.000 0.444 187 I N 0.617 121.200 120.570 0.022 0.000 2.202 187 I HA -0.086 4.085 4.170 0.002 0.000 0.242 187 I C 2.242 178.356 176.117 -0.005 0.000 1.091 187 I CA 1.153 62.446 61.300 -0.012 0.000 1.368 187 I CB -0.373 37.599 38.000 -0.046 0.000 1.058 187 I HN 0.169 nan 8.210 nan 0.000 0.410 188 L N -0.112 121.125 121.223 0.023 0.000 2.275 188 L HA -0.142 4.200 4.340 0.002 0.000 0.215 188 L C 2.357 179.329 176.870 0.169 0.000 1.119 188 L CA 0.768 55.679 54.840 0.119 0.000 0.790 188 L CB -0.417 41.690 42.059 0.081 0.000 0.919 188 L HN 0.165 nan 8.230 nan 0.000 0.443 189 S N -0.974 114.781 115.700 0.090 0.000 2.555 189 S HA -0.062 4.409 4.470 0.002 0.000 0.230 189 S C 1.101 175.756 174.600 0.093 0.000 0.978 189 S CA 0.133 58.377 58.200 0.073 0.000 0.934 189 S CB -0.134 63.089 63.200 0.040 0.000 0.766 189 S HN 0.367 nan 8.310 nan 0.000 0.533 190 S N 0.967 116.737 115.700 0.117 0.000 2.573 190 S HA 0.111 4.582 4.470 0.002 0.000 0.277 190 S C 1.199 175.911 174.600 0.187 0.000 1.346 190 S CA -0.218 58.045 58.200 0.105 0.000 1.034 190 S CB 0.541 63.763 63.200 0.037 0.000 0.879 190 S HN 0.317 nan 8.310 nan 0.000 0.528 191 K N 1.431 121.899 120.400 0.113 0.000 2.148 191 K HA 0.030 4.352 4.320 0.002 0.000 0.204 191 K C 0.934 177.647 176.600 0.189 0.000 1.050 191 K CA 0.867 57.221 56.287 0.112 0.000 0.942 191 K CB 0.090 32.624 32.500 0.057 0.000 0.724 191 K HN 0.496 nan 8.250 nan 0.000 0.446 192 R N 0.447 121.030 120.500 0.137 0.000 2.535 192 R HA 0.350 4.692 4.340 0.002 0.000 0.274 192 R C -1.730 174.536 176.300 -0.057 0.000 1.090 192 R CA -0.389 55.761 56.100 0.084 0.000 0.930 192 R CB 1.200 31.526 30.300 0.043 0.000 1.223 192 R HN -0.078 nan 8.270 nan 0.000 0.441 193 I N 4.502 124.971 120.570 -0.169 0.000 2.441 193 I HA 0.366 4.538 4.170 0.002 0.000 0.295 193 I C -1.009 175.026 176.117 -0.137 0.000 0.994 193 I CA -1.121 60.045 61.300 -0.224 0.000 1.144 193 I CB 2.000 39.750 38.000 -0.416 0.000 1.314 193 I HN 0.413 nan 8.210 nan 0.000 0.445 194 L N 7.871 129.025 121.223 -0.115 0.000 2.377 194 L HA 0.511 4.852 4.340 0.002 0.000 0.270 194 L C -1.382 175.426 176.870 -0.103 0.000 0.991 194 L CA -0.506 54.277 54.840 -0.095 0.000 0.851 194 L CB 1.342 43.351 42.059 -0.083 0.000 1.218 194 L HN 0.465 nan 8.230 nan 0.000 0.420 195 L N 5.931 127.097 121.223 -0.096 0.000 2.272 195 L HA 0.606 4.948 4.340 0.002 0.000 0.289 195 L C -1.323 175.506 176.870 -0.068 0.000 1.032 195 L CA -0.069 54.719 54.840 -0.087 0.000 0.810 195 L CB 1.080 43.086 42.059 -0.088 0.000 1.205 195 L HN 0.558 nan 8.230 nan 0.000 0.422 196 L N 6.794 127.977 121.223 -0.066 0.000 2.307 196 L HA 0.602 4.944 4.340 0.002 0.000 0.284 196 L C -0.699 176.164 176.870 -0.012 0.000 1.023 196 L CA -0.517 54.294 54.840 -0.049 0.000 0.810 196 L CB 1.581 43.599 42.059 -0.070 0.000 1.231 196 L HN 0.556 nan 8.230 nan 0.000 0.423 197 I N 2.093 122.670 120.570 0.012 0.000 2.548 197 I HA 0.371 4.543 4.170 0.002 0.000 0.287 197 I C -0.617 175.539 176.117 0.064 0.000 1.103 197 I CA -0.229 61.092 61.300 0.034 0.000 1.049 197 I CB 2.179 40.196 38.000 0.028 0.000 1.232 197 I HN 0.516 nan 8.210 nan 0.000 0.429 198 S N 4.251 120.003 115.700 0.086 0.000 2.547 198 S HA 0.918 5.389 4.470 0.002 0.000 0.281 198 S C -0.392 174.243 174.600 0.058 0.000 1.118 198 S CA 0.218 58.486 58.200 0.113 0.000 0.947 198 S CB 1.800 65.144 63.200 0.241 0.000 1.053 198 S HN 1.324 nan 8.310 nan 0.000 0.482 199 G N 3.372 112.198 108.800 0.044 0.000 2.663 199 G HA2 -0.136 3.825 3.960 0.002 0.000 0.686 199 G HA3 -0.136 3.825 3.960 0.002 0.000 0.686 199 G C 0.135 175.047 174.900 0.020 0.000 1.246 199 G CA 0.020 45.130 45.100 0.017 0.000 0.795 199 G HN 0.878 nan 8.290 nan 0.000 0.627 200 K N 0.100 120.507 120.400 0.012 0.000 2.211 200 K HA -0.116 4.206 4.320 0.002 0.000 0.204 200 K C 2.815 179.425 176.600 0.016 0.000 1.047 200 K CA 2.393 58.688 56.287 0.014 0.000 0.935 200 K CB -0.265 32.240 32.500 0.008 0.000 0.728 200 K HN 1.008 nan 8.250 nan 0.000 0.452 201 S N 0.093 115.802 115.700 0.015 0.000 2.469 201 S HA -0.060 4.411 4.470 0.002 0.000 0.238 201 S C 1.259 175.874 174.600 0.025 0.000 0.998 201 S CA 0.742 58.953 58.200 0.018 0.000 0.957 201 S CB -0.008 63.202 63.200 0.017 0.000 0.764 201 S HN 0.190 nan 8.310 nan 0.000 0.514 202 K N 0.807 121.225 120.400 0.030 0.000 2.358 202 K HA 0.467 4.789 4.320 0.002 0.000 0.197 202 K C 1.899 178.528 176.600 0.048 0.000 1.025 202 K CA 0.655 56.966 56.287 0.039 0.000 1.104 202 K CB -0.327 32.196 32.500 0.038 0.000 0.855 202 K HN 0.427 nan 8.250 nan 0.000 0.531 203 A N 1.670 124.512 122.820 0.037 0.000 1.933 203 A HA -0.173 4.149 4.320 0.002 0.000 0.218 203 A C 1.988 179.592 177.584 0.033 0.000 1.175 203 A CA 1.425 53.481 52.037 0.032 0.000 0.628 203 A CB -0.223 18.791 19.000 0.023 0.000 0.814 203 A HN 0.354 nan 8.150 nan 0.000 0.444 204 E N -0.264 119.957 120.200 0.036 0.000 2.106 204 E HA -0.068 4.284 4.350 0.002 0.000 0.192 204 E C 2.299 178.927 176.600 0.048 0.000 0.984 204 E CA 0.877 57.295 56.400 0.030 0.000 0.806 204 E CB -0.275 29.445 29.700 0.033 0.000 0.750 204 E HN 0.623 nan 8.360 nan 0.000 0.458 205 A N 0.927 123.817 122.820 0.117 0.000 1.902 205 A HA -0.138 4.183 4.320 0.002 0.000 0.217 205 A C 2.489 180.197 177.584 0.207 0.000 1.181 205 A CA 1.054 53.249 52.037 0.263 0.000 0.623 205 A CB -0.634 18.530 19.000 0.273 0.000 0.818 205 A HN 0.113 nan 8.150 nan 0.000 0.443 206 V N 0.113 120.096 119.914 0.114 0.000 2.287 206 V HA -0.285 3.837 4.120 0.002 0.000 0.248 206 V C 2.655 178.771 176.094 0.037 0.000 1.053 206 V CA 2.362 64.711 62.300 0.082 0.000 1.027 206 V CB -0.802 31.053 31.823 0.054 0.000 0.646 206 V HN 0.678 nan 8.190 nan 0.000 0.447 207 R N 0.187 120.689 120.500 0.004 0.000 2.083 207 R HA -0.216 4.126 4.340 0.002 0.000 0.237 207 R C 2.417 178.660 176.300 -0.095 0.000 1.137 207 R CA 1.954 58.035 56.100 -0.032 0.000 0.951 207 R CB -0.206 30.074 30.300 -0.034 0.000 0.851 207 R HN 0.474 nan 8.270 nan 0.000 0.434 208 K N 0.196 120.470 120.400 -0.210 0.000 2.057 208 K HA -0.165 4.157 4.320 0.002 0.000 0.207 208 K C 2.110 178.487 176.600 -0.372 0.000 1.049 208 K CA 1.218 57.223 56.287 -0.470 0.000 0.931 208 K CB -0.253 31.610 32.500 -1.063 0.000 0.714 208 K HN 0.122 nan 8.250 nan 0.000 0.440 209 L N 1.481 122.627 121.223 -0.129 0.000 2.017 209 L HA -0.157 4.184 4.340 0.002 0.000 0.208 209 L C 1.885 178.878 176.870 0.205 0.000 1.073 209 L CA 1.613 56.569 54.840 0.193 0.000 0.745 209 L CB -0.295 41.919 42.059 0.258 0.000 0.894 209 L HN 0.122 nan 8.230 nan 0.000 0.432 210 L N -0.992 120.290 121.223 0.099 0.000 2.217 210 L HA -0.125 4.216 4.340 0.002 0.000 0.211 210 L C 2.357 179.254 176.870 0.045 0.000 1.107 210 L CA 0.830 55.727 54.840 0.094 0.000 0.783 210 L CB -0.541 41.550 42.059 0.052 0.000 0.919 210 L HN 0.359 nan 8.230 nan 0.000 0.442 211 E N 0.199 120.396 120.200 -0.005 0.000 2.268 211 E HA -0.108 4.243 4.350 0.002 0.000 0.195 211 E C 1.519 178.080 176.600 -0.065 0.000 0.995 211 E CA 0.640 57.015 56.400 -0.041 0.000 0.836 211 E CB -0.027 29.632 29.700 -0.070 0.000 0.763 211 E HN 0.575 nan 8.360 nan 0.000 0.491 212 G N 1.977 110.738 108.800 -0.066 0.000 2.159 212 G HA2 -0.292 3.669 3.960 0.002 0.000 0.256 212 G HA3 -0.292 3.669 3.960 0.002 0.000 0.256 212 G C 0.089 174.863 174.900 -0.211 0.000 0.977 212 G CA 0.276 45.198 45.100 -0.297 0.000 0.652 212 G HN 0.276 nan 8.290 nan 0.000 0.531 213 N N 0.528 119.188 118.700 -0.067 0.000 2.483 213 N HA 0.399 5.141 4.740 0.002 0.000 0.264 213 N C 0.346 175.913 175.510 0.095 0.000 1.197 213 N CA 0.004 53.050 53.050 -0.007 0.000 0.927 213 N CB 0.147 38.631 38.487 -0.006 0.000 1.065 213 N HN 0.351 nan 8.380 nan 0.000 0.461 214 I N 2.416 123.056 120.570 0.116 0.000 2.307 214 I HA 0.286 4.457 4.170 0.002 0.000 0.289 214 I C -0.111 176.133 176.117 0.211 0.000 1.021 214 I CA -0.409 61.040 61.300 0.249 0.000 1.224 214 I CB 0.705 38.851 38.000 0.244 0.000 1.376 214 I HN 0.604 nan 8.210 nan 0.000 0.470 215 S N 3.118 118.989 115.700 0.286 0.000 2.567 215 S HA 0.277 4.749 4.470 0.002 0.000 0.270 215 S C 0.162 174.850 174.600 0.147 0.000 1.152 215 S CA -0.865 57.401 58.200 0.111 0.000 0.835 215 S CB 1.532 64.779 63.200 0.078 0.000 1.115 215 S HN 0.632 nan 8.310 nan 0.000 0.459 216 E N 0.479 120.613 120.200 -0.109 0.000 2.333 216 E HA -0.139 4.212 4.350 0.002 0.000 0.198 216 E C 0.659 177.340 176.600 0.135 0.000 1.007 216 E CA 1.158 57.547 56.400 -0.019 0.000 0.845 216 E CB -0.151 29.466 29.700 -0.139 0.000 0.766 216 E HN 0.735 nan 8.360 nan 0.000 0.507 217 D N -0.409 120.073 120.400 0.138 0.000 2.310 217 D HA -0.117 4.525 4.640 0.002 0.000 0.212 217 D C -0.469 175.995 176.300 0.274 0.000 0.965 217 D CA 0.547 54.648 54.000 0.168 0.000 0.879 217 D CB 0.171 41.052 40.800 0.136 0.000 0.921 217 D HN -0.005 nan 8.370 nan 0.000 0.510 218 F N -0.550 119.487 119.950 0.145 0.000 2.691 218 F HA 0.368 4.897 4.527 0.003 0.000 0.371 218 F C -2.153 173.764 175.800 0.195 0.000 1.159 218 F CA -2.478 55.609 58.000 0.145 0.000 1.174 218 F CB 1.722 40.795 39.000 0.123 0.000 1.419 218 F HN -0.215 nan 8.300 nan 0.000 0.514 219 P HA -0.228 nan 4.420 nan 0.000 0.216 219 P C 1.491 178.713 177.300 -0.130 0.000 1.150 219 P CA 2.109 65.219 63.100 0.016 0.000 0.843 219 P CB 0.184 31.887 31.700 0.005 0.000 0.787 220 A N -0.034 122.584 122.820 -0.336 0.000 2.125 220 A HA -0.163 4.159 4.320 0.002 0.000 0.219 220 A C 2.275 179.815 177.584 -0.073 0.000 1.156 220 A CA 1.848 53.745 52.037 -0.234 0.000 0.671 220 A CB -1.555 17.282 19.000 -0.272 0.000 0.794 220 A HN 0.353 nan 8.150 nan 0.000 0.459 221 S N 0.017 115.814 115.700 0.162 0.000 2.469 221 S HA 0.052 4.523 4.470 0.002 0.000 0.238 221 S C 1.912 176.583 174.600 0.119 0.000 0.998 221 S CA 1.089 59.483 58.200 0.322 0.000 0.957 221 S CB -0.562 62.980 63.200 0.569 0.000 0.764 221 S HN 0.890 nan 8.310 nan 0.000 0.514 222 A N 2.054 124.705 122.820 -0.281 0.000 2.024 222 A HA 0.081 4.402 4.320 0.002 0.000 0.220 222 A C 2.184 179.603 177.584 -0.275 0.000 1.164 222 A CA 1.366 52.986 52.037 -0.695 0.000 0.643 222 A CB -0.852 17.365 19.000 -1.306 0.000 0.806 222 A HN 0.611 nan 8.150 nan 0.000 0.451 223 L N -1.058 120.027 121.223 -0.231 0.000 2.362 223 L HA -0.142 4.199 4.340 0.002 0.000 0.219 223 L C 2.032 178.831 176.870 -0.119 0.000 1.134 223 L CA 0.615 55.344 54.840 -0.183 0.000 0.807 223 L CB -0.721 41.195 42.059 -0.238 0.000 0.927 223 L HN 0.470 nan 8.230 nan 0.000 0.447 224 H N 0.102 119.190 119.070 0.031 0.000 2.545 224 H HA -0.013 4.545 4.556 0.002 0.000 0.282 224 H C 1.913 177.278 175.328 0.063 0.000 1.020 224 H CA 0.943 57.026 56.048 0.058 0.000 1.243 224 H CB 0.195 30.001 29.762 0.075 0.000 1.377 224 H HN 0.404 nan 8.280 nan 0.000 0.581 225 L N -0.210 121.100 121.223 0.145 0.000 2.607 225 L HA 0.092 4.434 4.340 0.002 0.000 0.228 225 L C 0.567 177.491 176.870 0.090 0.000 1.123 225 L CA -0.066 54.841 54.840 0.113 0.000 0.890 225 L CB -0.005 42.115 42.059 0.101 0.000 1.103 225 L HN 0.134 nan 8.230 nan 0.000 0.468 226 H N -1.437 117.633 119.070 -0.000 0.000 2.479 226 H HA 0.218 4.775 4.556 0.002 0.000 0.335 226 H C 0.929 176.257 175.328 0.001 0.000 1.142 226 H CA -0.183 55.858 56.048 -0.012 0.000 1.234 226 H CB 1.573 31.311 29.762 -0.040 0.000 1.503 226 H HN -0.142 nan 8.280 nan 0.000 0.510 227 S N 1.709 117.271 115.700 -0.230 0.000 2.558 227 S HA -0.014 4.457 4.470 0.002 0.000 0.217 227 S C -0.118 174.519 174.600 0.061 0.000 0.975 227 S CA 0.458 58.616 58.200 -0.069 0.000 0.912 227 S CB 0.149 63.267 63.200 -0.136 0.000 0.776 227 S HN 0.652 nan 8.310 nan 0.000 0.526 228 D N 1.240 121.809 120.400 0.281 0.000 2.586 228 D HA 0.262 4.903 4.640 0.002 0.000 0.254 228 D C -1.407 175.006 176.300 0.189 0.000 1.248 228 D CA -0.096 54.031 54.000 0.212 0.000 0.843 228 D CB 0.688 41.578 40.800 0.150 0.000 1.332 228 D HN -0.124 nan 8.370 nan 0.000 0.523 229 V N 1.903 121.877 119.914 0.100 0.000 2.448 229 V HA 0.580 4.702 4.120 0.002 0.000 0.295 229 V C 0.380 176.463 176.094 -0.019 0.000 1.025 229 V CA -0.454 61.832 62.300 -0.023 0.000 0.859 229 V CB 1.935 33.726 31.823 -0.055 0.000 0.988 229 V HN 0.344 nan 8.190 nan 0.000 0.431 230 T N 4.285 118.814 114.554 -0.041 0.000 2.807 230 T HA 0.628 4.979 4.350 0.002 0.000 0.279 230 T C -0.500 174.172 174.700 -0.047 0.000 0.993 230 T CA -0.409 61.671 62.100 -0.032 0.000 0.970 230 T CB 1.687 70.537 68.868 -0.030 0.000 0.950 230 T HN 0.363 nan 8.240 nan 0.000 0.441 231 V N 4.918 124.812 119.914 -0.034 0.000 2.407 231 V HA 0.452 4.574 4.120 0.002 0.000 0.291 231 V C -0.400 175.680 176.094 -0.024 0.000 1.018 231 V CA -0.853 61.427 62.300 -0.034 0.000 0.842 231 V CB 1.307 33.115 31.823 -0.024 0.000 0.996 231 V HN 0.728 nan 8.190 nan 0.000 0.426 232 L N 6.333 127.537 121.223 -0.032 0.000 2.282 232 L HA 0.652 4.993 4.340 0.002 0.000 0.288 232 L C -0.667 176.196 176.870 -0.013 0.000 1.033 232 L CA -0.303 54.520 54.840 -0.028 0.000 0.807 232 L CB 1.418 43.447 42.059 -0.050 0.000 1.209 232 L HN 0.497 nan 8.230 nan 0.000 0.423 233 I N 2.485 123.055 120.570 -0.000 0.000 2.478 233 I HA 0.222 4.393 4.170 0.002 0.000 0.287 233 I C -0.562 175.568 176.117 0.023 0.000 1.042 233 I CA -0.861 60.449 61.300 0.017 0.000 1.067 233 I CB 2.069 40.081 38.000 0.020 0.000 1.233 233 I HN 0.572 nan 8.210 nan 0.000 0.431 234 D N 5.849 126.273 120.400 0.041 0.000 2.398 234 D HA 0.194 4.836 4.640 0.002 0.000 0.247 234 D C 0.993 177.316 176.300 0.039 0.000 1.227 234 D CA -0.449 53.580 54.000 0.048 0.000 0.980 234 D CB 0.956 41.807 40.800 0.086 0.000 1.106 234 D HN 0.251 nan 8.370 nan 0.000 0.493 235 R N 0.206 120.727 120.500 0.036 0.000 2.091 235 R HA -0.123 4.219 4.340 0.002 0.000 0.238 235 R C 1.821 178.137 176.300 0.027 0.000 1.136 235 R CA 1.339 57.456 56.100 0.027 0.000 0.959 235 R CB -0.703 29.612 30.300 0.024 0.000 0.856 235 R HN 0.580 nan 8.270 nan 0.000 0.437 236 E N 0.671 120.889 120.200 0.031 0.000 2.106 236 E HA -0.063 4.289 4.350 0.002 0.000 0.192 236 E C 1.865 178.480 176.600 0.026 0.000 0.984 236 E CA 1.428 57.843 56.400 0.025 0.000 0.806 236 E CB -0.279 29.435 29.700 0.023 0.000 0.750 236 E HN 0.354 nan 8.360 nan 0.000 0.458 237 A N 0.452 123.292 122.820 0.033 0.000 2.066 237 A HA 0.102 4.423 4.320 0.002 0.000 0.218 237 A C 2.116 179.718 177.584 0.030 0.000 1.157 237 A CA 1.330 53.388 52.037 0.034 0.000 0.670 237 A CB -0.307 18.718 19.000 0.042 0.000 0.804 237 A HN 0.228 nan 8.150 nan 0.000 0.453 238 A N 0.177 123.013 122.820 0.027 0.000 2.275 238 A HA 0.225 4.547 4.320 0.002 0.000 0.212 238 A C 2.053 179.647 177.584 0.018 0.000 1.201 238 A CA 1.044 53.094 52.037 0.022 0.000 0.843 238 A CB -0.635 18.377 19.000 0.020 0.000 0.873 238 A HN 0.781 nan 8.150 nan 0.000 0.492 239 S N -0.389 115.321 115.700 0.017 0.000 2.474 239 S HA 0.057 4.528 4.470 0.002 0.000 0.235 239 S C 1.026 175.632 174.600 0.010 0.000 0.997 239 S CA 0.838 59.046 58.200 0.013 0.000 0.949 239 S CB -0.363 62.845 63.200 0.013 0.000 0.766 239 S HN 0.441 nan 8.310 nan 0.000 0.517 240 L N 1.696 122.925 121.223 0.010 0.000 3.066 240 L HA 0.338 4.679 4.340 0.002 0.000 0.265 240 L C 0.716 177.588 176.870 0.003 0.000 1.232 240 L CA -0.643 54.200 54.840 0.006 0.000 1.031 240 L CB 0.016 42.078 42.059 0.005 0.000 1.379 240 L HN 0.304 nan 8.230 nan 0.000 0.563 241 R N 0.827 121.331 120.500 0.006 0.000 2.734 241 R HA 0.322 4.664 4.340 0.002 0.000 0.266 241 R C -2.240 174.060 176.300 0.000 0.000 1.044 241 R CA -1.148 54.955 56.100 0.006 0.000 1.128 241 R CB -0.613 29.694 30.300 0.012 0.000 1.010 241 R HN -0.130 nan 8.270 nan 0.000 0.461 242 P HA 0.000 nan 4.420 nan 0.000 0.216 242 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 242 P CB 0.000 31.693 31.700 -0.012 0.000 0.726