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 2ery_1_B DATA FIRST_RESID 13 DATA SEQUENCE EKYRLVVVGG GGVGKSALTI QFIQSYFVTD YDPTIEDSYT KQCVIDDRAA DATA SEQUENCE RLDILDTAGQ EEFGAMREQY MRTGEGFLLV FSVTDRGSFE EIYKFQRQIL DATA SEQUENCE RVKDRDEFPM ILIGNKADLD HQRQVTQEEG QQLARQLKVT YMEASAKIRM DATA SEQUENCE NVDQAFHELV RVIRKFQEQ 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.489 176.600 -0.185 0.000 1.382 13 E CA 0.000 56.319 56.400 -0.135 0.000 0.976 13 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 14 K N 3.680 123.860 120.400 -0.368 0.000 2.464 14 K HA 0.637 4.954 4.320 -0.004 0.000 0.253 14 K C -2.292 174.012 176.600 -0.493 0.000 0.933 14 K CA -0.477 55.656 56.287 -0.257 0.000 0.801 14 K CB 1.260 33.689 32.500 -0.118 0.000 1.271 14 K HN 0.430 nan 8.250 nan 0.000 0.430 15 Y N 1.277 121.589 120.300 0.021 0.000 2.373 15 Y HA 0.520 5.068 4.550 -0.003 0.000 0.336 15 Y C 0.385 176.294 175.900 0.015 0.000 0.979 15 Y CA -1.061 57.049 58.100 0.016 0.000 1.080 15 Y CB 1.987 40.456 38.460 0.015 0.000 1.190 15 Y HN 0.365 nan 8.280 nan 0.000 0.446 16 R N 4.827 125.404 120.500 0.129 0.000 2.296 16 R HA 0.392 4.730 4.340 -0.004 0.000 0.327 16 R C -1.398 174.909 176.300 0.012 0.000 1.137 16 R CA -0.155 55.985 56.100 0.066 0.000 1.020 16 R CB -0.379 29.947 30.300 0.042 0.000 1.110 16 R HN 0.797 nan 8.270 nan 0.000 0.499 17 L N 3.746 124.984 121.223 0.024 0.000 2.325 17 L HA 0.541 4.879 4.340 -0.004 0.000 0.279 17 L C -0.135 176.687 176.870 -0.080 0.000 1.054 17 L CA -1.114 53.702 54.840 -0.040 0.000 0.804 17 L CB 1.816 43.923 42.059 0.079 0.000 1.200 17 L HN 0.080 nan 8.230 nan 0.000 0.436 18 V N 2.980 122.765 119.914 -0.214 0.000 2.531 18 V HA 0.346 4.464 4.120 -0.004 0.000 0.301 18 V C -0.139 175.917 176.094 -0.063 0.000 1.034 18 V CA -0.687 61.512 62.300 -0.168 0.000 0.865 18 V CB 2.153 33.826 31.823 -0.251 0.000 0.995 18 V HN 0.430 nan 8.190 nan 0.000 0.424 19 V N 5.930 125.815 119.914 -0.049 0.000 2.364 19 V HA 0.595 4.713 4.120 -0.004 0.000 0.272 19 V C 0.095 176.115 176.094 -0.124 0.000 1.036 19 V CA -0.361 61.905 62.300 -0.056 0.000 0.880 19 V CB 1.364 33.184 31.823 -0.004 0.000 0.991 19 V HN 0.769 nan 8.190 nan 0.000 0.460 20 V N 2.150 121.966 119.914 -0.164 0.000 3.074 20 V HA 1.168 5.286 4.120 -0.004 0.000 0.314 20 V C 0.089 175.833 176.094 -0.583 0.000 1.117 20 V CA -0.103 61.979 62.300 -0.364 0.000 1.014 20 V CB 1.681 33.297 31.823 -0.346 0.000 1.057 20 V HN 1.363 nan 8.190 nan 0.000 0.438 21 G N -0.167 108.051 108.800 -0.971 0.000 2.350 21 G HA2 0.553 4.511 3.960 -0.004 0.000 0.304 21 G HA3 0.553 4.511 3.960 -0.004 0.000 0.304 21 G C -0.202 174.605 174.900 -0.156 0.000 1.421 21 G CA -0.168 44.519 45.100 -0.688 0.000 0.934 21 G HN 1.625 nan 8.290 nan 0.000 0.632 22 G N -0.841 108.062 108.800 0.172 0.000 2.667 22 G HA2 0.613 4.571 3.960 -0.004 0.000 0.250 22 G HA3 0.613 4.571 3.960 -0.004 0.000 0.250 22 G C 0.962 175.951 174.900 0.148 0.000 1.212 22 G CA 0.561 45.816 45.100 0.258 0.000 0.874 22 G HN 1.623 nan 8.290 nan 0.000 0.561 23 G N -1.740 107.143 108.800 0.138 0.000 2.432 23 G HA2 0.511 4.469 3.960 -0.004 0.000 0.239 23 G HA3 0.511 4.469 3.960 -0.004 0.000 0.239 23 G C 1.247 176.202 174.900 0.091 0.000 1.291 23 G CA 0.704 45.865 45.100 0.101 0.000 0.863 23 G HN 1.978 nan 8.290 nan 0.000 0.560 24 G N -0.139 108.708 108.800 0.078 0.000 2.155 24 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.257 24 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.257 24 G C 1.228 176.171 174.900 0.072 0.000 0.983 24 G CA 1.050 46.193 45.100 0.072 0.000 0.676 24 G HN 1.950 nan 8.290 nan 0.000 0.528 25 V N -2.816 117.139 119.914 0.069 0.000 3.041 25 V HA 0.529 4.647 4.120 -0.004 0.000 0.260 25 V C 1.907 178.015 176.094 0.023 0.000 1.105 25 V CA 1.679 64.014 62.300 0.057 0.000 1.125 25 V CB -0.109 31.755 31.823 0.068 0.000 0.730 25 V HN 2.237 nan 8.190 nan 0.000 0.479 26 G N 0.055 108.872 108.800 0.027 0.000 2.145 26 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.145 26 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.145 26 G C 0.516 175.414 174.900 -0.004 0.000 1.017 26 G CA 0.234 45.347 45.100 0.022 0.000 0.682 26 G HN 0.461 nan 8.290 nan 0.000 0.504 27 K N 0.560 120.956 120.400 -0.007 0.000 1.991 27 K HA -0.072 4.245 4.320 -0.004 0.000 0.212 27 K C 2.601 179.191 176.600 -0.018 0.000 1.049 27 K CA 1.869 58.145 56.287 -0.017 0.000 0.932 27 K CB -0.290 32.200 32.500 -0.016 0.000 0.717 27 K HN 0.295 nan 8.250 nan 0.000 0.441 28 S N 0.900 116.590 115.700 -0.016 0.000 2.368 28 S HA -0.123 4.345 4.470 -0.004 0.000 0.224 28 S C 2.188 176.661 174.600 -0.210 0.000 1.029 28 S CA 1.156 59.280 58.200 -0.127 0.000 0.988 28 S CB -0.273 62.882 63.200 -0.075 0.000 0.838 28 S HN 0.441 nan 8.310 nan 0.000 0.462 29 A N 1.534 124.288 122.820 -0.110 0.000 1.902 29 A HA -0.029 4.288 4.320 -0.004 0.000 0.217 29 A C 2.131 179.693 177.584 -0.037 0.000 1.181 29 A CA 1.188 53.181 52.037 -0.074 0.000 0.623 29 A CB -0.758 18.305 19.000 0.105 0.000 0.818 29 A HN 0.442 nan 8.150 nan 0.000 0.443 30 L N -0.834 120.384 121.223 -0.008 0.000 2.017 30 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 30 L C 2.849 179.770 176.870 0.085 0.000 1.073 30 L CA 1.821 56.685 54.840 0.041 0.000 0.745 30 L CB -0.925 41.148 42.059 0.024 0.000 0.894 30 L HN 0.363 nan 8.230 nan 0.000 0.432 31 T N 0.155 114.712 114.554 0.005 0.000 2.708 31 T HA -0.157 4.190 4.350 -0.004 0.000 0.266 31 T C 1.895 176.390 174.700 -0.341 0.000 1.037 31 T CA 1.457 63.484 62.100 -0.122 0.000 1.146 31 T CB -0.241 68.510 68.868 -0.195 0.000 0.865 31 T HN 0.183 nan 8.240 nan 0.000 0.435 32 I N 0.815 121.125 120.570 -0.433 0.000 2.315 32 I HA -0.155 4.013 4.170 -0.004 0.000 0.248 32 I C 2.941 178.855 176.117 -0.338 0.000 1.117 32 I CA 0.972 61.965 61.300 -0.512 0.000 1.404 32 I CB -0.340 37.296 38.000 -0.606 0.000 1.071 32 I HN 0.170 nan 8.210 nan 0.000 0.419 33 Q N 0.085 119.762 119.800 -0.205 0.000 2.084 33 Q HA -0.224 4.114 4.340 -0.004 0.000 0.202 33 Q C 2.219 178.198 176.000 -0.036 0.000 0.978 33 Q CA 1.788 57.538 55.803 -0.089 0.000 0.844 33 Q CB -0.421 28.313 28.738 -0.007 0.000 0.898 33 Q HN 0.451 nan 8.270 nan 0.000 0.426 34 F N 1.157 120.994 119.950 -0.187 0.000 2.102 34 F HA -0.212 4.310 4.527 -0.007 0.000 0.298 34 F C 1.950 177.603 175.800 -0.245 0.000 1.105 34 F CA 1.091 58.956 58.000 -0.225 0.000 1.239 34 F CB -0.163 38.571 39.000 -0.444 0.000 0.991 34 F HN -0.023 nan 8.300 nan 0.000 0.474 35 I N -0.240 120.086 120.570 -0.407 0.000 2.339 35 I HA -0.141 4.027 4.170 -0.004 0.000 0.245 35 I C 1.782 177.751 176.117 -0.247 0.000 1.096 35 I CA 1.280 62.325 61.300 -0.426 0.000 1.408 35 I CB -1.425 36.358 38.000 -0.361 0.000 1.092 35 I HN 0.299 nan 8.210 nan 0.000 0.423 36 Q N -0.345 119.361 119.800 -0.157 0.000 2.246 36 Q HA 0.193 4.531 4.340 -0.004 0.000 0.222 36 Q C 0.274 176.324 176.000 0.084 0.000 0.851 36 Q CA 0.053 55.861 55.803 0.008 0.000 0.945 36 Q CB 0.917 29.752 28.738 0.160 0.000 1.122 36 Q HN 0.253 nan 8.270 nan 0.000 0.508 37 S N 0.421 116.125 115.700 0.007 0.000 3.641 37 S HA -0.196 4.272 4.470 -0.004 0.000 0.346 37 S C -0.738 173.958 174.600 0.159 0.000 1.074 37 S CA 1.136 59.360 58.200 0.040 0.000 1.026 37 S CB -1.776 61.431 63.200 0.012 0.000 0.908 37 S HN 0.618 nan 8.310 nan 0.000 0.479 38 Y N -2.310 117.988 120.300 -0.003 0.000 2.615 38 Y HA 0.804 5.349 4.550 -0.008 0.000 0.341 38 Y C -0.929 175.034 175.900 0.105 0.000 1.089 38 Y CA -1.920 56.206 58.100 0.043 0.000 1.049 38 Y CB 0.766 39.237 38.460 0.020 0.000 1.296 38 Y HN 0.029 nan 8.280 nan 0.000 0.470 39 F N 4.355 124.230 119.950 -0.125 0.000 2.385 39 F HA 0.588 5.113 4.527 -0.003 0.000 0.360 39 F C -0.632 175.067 175.800 -0.168 0.000 1.122 39 F CA -1.645 56.242 58.000 -0.189 0.000 1.090 39 F CB 0.967 39.931 39.000 -0.059 0.000 1.150 39 F HN 0.570 nan 8.300 nan 0.000 0.472 40 V N 3.751 123.240 119.914 -0.709 0.000 2.465 40 V HA 0.405 4.522 4.120 -0.004 0.000 0.279 40 V C 0.728 176.353 176.094 -0.783 0.000 1.045 40 V CA 0.258 62.226 62.300 -0.552 0.000 0.938 40 V CB 0.724 32.352 31.823 -0.325 0.000 0.986 40 V HN 0.914 nan 8.190 nan 0.000 0.467 41 T N -1.129 113.136 114.554 -0.482 0.000 3.037 41 T HA 0.274 4.621 4.350 -0.004 0.000 0.252 41 T C 0.714 175.323 174.700 -0.151 0.000 1.073 41 T CA 0.988 62.863 62.100 -0.375 0.000 1.091 41 T CB -0.281 68.463 68.868 -0.205 0.000 0.935 41 T HN 1.196 nan 8.240 nan 0.000 0.488 42 D N -0.004 120.353 120.400 -0.072 0.000 3.100 42 D HA 0.344 4.982 4.640 -0.004 0.000 0.350 42 D C -0.776 175.551 176.300 0.045 0.000 1.310 42 D CA -0.786 53.209 54.000 -0.008 0.000 0.741 42 D CB -0.814 39.981 40.800 -0.009 0.000 1.248 42 D HN 0.552 nan 8.370 nan 0.000 0.527 43 Y N 1.281 121.543 120.300 -0.064 0.000 2.359 43 Y HA 0.344 4.894 4.550 -0.000 0.000 0.334 43 Y C 0.655 176.549 175.900 -0.009 0.000 1.058 43 Y CA -0.592 57.490 58.100 -0.029 0.000 1.244 43 Y CB 1.015 39.450 38.460 -0.041 0.000 1.187 43 Y HN 0.261 nan 8.280 nan 0.000 0.510 44 D N 8.820 128.938 120.400 -0.469 0.000 2.772 44 D HA -0.104 4.534 4.640 -0.004 0.000 0.227 44 D C -1.501 174.681 176.300 -0.196 0.000 1.114 44 D CA -0.552 53.257 54.000 -0.319 0.000 0.832 44 D CB 1.258 41.841 40.800 -0.363 0.000 1.154 44 D HN 0.467 nan 8.370 nan 0.000 0.514 45 P HA -0.098 nan 4.420 nan 0.000 0.226 45 P C 0.976 178.284 177.300 0.014 0.000 1.153 45 P CA 0.943 64.050 63.100 0.011 0.000 0.777 45 P CB 0.037 31.749 31.700 0.021 0.000 0.794 46 T N -3.819 110.721 114.554 -0.023 0.000 3.107 46 T HA 0.154 4.501 4.350 -0.004 0.000 0.249 46 T C 0.746 175.444 174.700 -0.002 0.000 1.096 46 T CA -0.146 61.953 62.100 -0.003 0.000 1.012 46 T CB -0.714 68.147 68.868 -0.012 0.000 0.977 46 T HN -0.192 nan 8.240 nan 0.000 0.527 47 I N 1.924 122.475 120.570 -0.033 0.000 2.365 47 I HA 0.492 4.660 4.170 -0.004 0.000 0.291 47 I C 0.141 176.320 176.117 0.103 0.000 1.004 47 I CA -1.412 59.882 61.300 -0.010 0.000 1.311 47 I CB 0.665 38.581 38.000 -0.140 0.000 1.401 47 I HN 0.466 nan 8.210 nan 0.000 0.491 48 E N 3.734 123.988 120.200 0.090 0.000 2.185 48 E HA 0.497 4.845 4.350 -0.004 0.000 0.261 48 E C -1.458 175.186 176.600 0.073 0.000 0.879 48 E CA -0.434 56.025 56.400 0.098 0.000 0.756 48 E CB 1.273 31.022 29.700 0.082 0.000 1.152 48 E HN 0.740 nan 8.360 nan 0.000 0.416 49 D N 1.776 122.219 120.400 0.071 0.000 2.570 49 D HA 0.417 5.055 4.640 -0.004 0.000 0.244 49 D C -1.358 174.854 176.300 -0.147 0.000 1.178 49 D CA -0.469 53.496 54.000 -0.058 0.000 0.881 49 D CB 2.375 43.113 40.800 -0.103 0.000 1.453 49 D HN 0.302 nan 8.370 nan 0.000 0.447 50 S N 0.656 116.187 115.700 -0.282 0.000 2.549 50 S HA 0.709 5.177 4.470 -0.004 0.000 0.297 50 S C -1.018 173.298 174.600 -0.473 0.000 1.115 50 S CA -0.490 57.581 58.200 -0.215 0.000 1.059 50 S CB 0.862 64.008 63.200 -0.089 0.000 1.046 50 S HN 0.339 nan 8.310 nan 0.000 0.506 51 Y N -0.130 120.169 120.300 -0.000 0.000 2.638 51 Y HA 0.724 5.274 4.550 -0.000 0.000 0.339 51 Y C 0.425 176.317 175.900 -0.013 0.000 1.084 51 Y CA -0.835 57.256 58.100 -0.015 0.000 1.068 51 Y CB 2.098 40.536 38.460 -0.037 0.000 1.294 51 Y HN 0.581 nan 8.280 nan 0.000 0.480 52 T N 1.097 115.738 114.554 0.146 0.000 2.900 52 T HA 0.591 4.939 4.350 -0.004 0.000 0.303 52 T C -1.892 172.818 174.700 0.016 0.000 1.142 52 T CA -0.787 61.357 62.100 0.074 0.000 1.007 52 T CB 1.417 70.312 68.868 0.045 0.000 1.156 52 T HN 0.633 nan 8.240 nan 0.000 0.490 53 K N 2.443 122.843 120.400 -0.001 0.000 2.543 53 K HA 0.465 4.783 4.320 -0.004 0.000 0.255 53 K C -1.597 174.995 176.600 -0.014 0.000 0.934 53 K CA -0.680 55.561 56.287 -0.077 0.000 0.810 53 K CB 2.068 34.408 32.500 -0.266 0.000 1.315 53 K HN 0.525 nan 8.250 nan 0.000 0.433 54 Q N 2.743 122.527 119.800 -0.027 0.000 2.274 54 Q HA 0.408 4.746 4.340 -0.004 0.000 0.256 54 Q C -1.518 174.483 176.000 0.002 0.000 0.927 54 Q CA -0.141 55.664 55.803 0.003 0.000 0.939 54 Q CB 1.046 29.783 28.738 -0.003 0.000 1.201 54 Q HN 0.629 nan 8.270 nan 0.000 0.426 55 C N 2.228 121.543 119.300 0.026 0.000 2.779 55 C HA 0.762 5.219 4.460 -0.004 0.000 0.314 55 C C -0.793 174.183 174.990 -0.024 0.000 1.231 55 C CA -0.931 58.097 59.018 0.016 0.000 1.652 55 C CB 1.841 29.601 27.740 0.034 0.000 2.198 55 C HN 0.636 nan 8.230 nan 0.000 0.483 56 V N 2.537 122.422 119.914 -0.048 0.000 2.384 56 V HA 0.534 4.652 4.120 -0.004 0.000 0.287 56 V C -0.480 175.525 176.094 -0.149 0.000 1.020 56 V CA -0.073 62.192 62.300 -0.058 0.000 0.850 56 V CB 1.094 32.910 31.823 -0.012 0.000 0.987 56 V HN 0.680 nan 8.190 nan 0.000 0.436 57 I N 3.898 124.371 120.570 -0.162 0.000 2.447 57 I HA 0.455 4.623 4.170 -0.004 0.000 0.287 57 I C -0.329 175.739 176.117 -0.081 0.000 1.023 57 I CA -0.571 60.601 61.300 -0.215 0.000 1.083 57 I CB 1.840 39.656 38.000 -0.306 0.000 1.245 57 I HN 0.556 nan 8.210 nan 0.000 0.434 58 D N 4.498 124.877 120.400 -0.036 0.000 2.708 58 D HA -0.218 4.420 4.640 -0.004 0.000 0.236 58 D C 0.170 176.466 176.300 -0.006 0.000 1.146 58 D CA 1.178 55.172 54.000 -0.009 0.000 0.662 58 D CB -0.839 39.956 40.800 -0.009 0.000 1.059 58 D HN 0.770 nan 8.370 nan 0.000 0.428 59 D N -1.821 118.575 120.400 -0.006 0.000 3.077 59 D HA -0.243 4.395 4.640 -0.004 0.000 0.217 59 D C 0.222 176.522 176.300 0.001 0.000 1.162 59 D CA 1.066 55.066 54.000 -0.000 0.000 0.943 59 D CB -0.589 40.214 40.800 0.005 0.000 1.122 59 D HN 0.527 nan 8.370 nan 0.000 0.413 60 R N 0.077 120.576 120.500 -0.003 0.000 2.387 60 R HA 0.657 4.995 4.340 -0.004 0.000 0.314 60 R C 0.155 176.462 176.300 0.011 0.000 0.958 60 R CA -0.350 55.756 56.100 0.011 0.000 0.846 60 R CB 1.645 31.959 30.300 0.024 0.000 1.147 60 R HN 0.061 nan 8.270 nan 0.000 0.447 61 A N 2.159 124.991 122.820 0.020 0.000 2.462 61 A HA 0.587 4.904 4.320 -0.004 0.000 0.243 61 A C -0.335 177.286 177.584 0.061 0.000 1.076 61 A CA -0.038 52.013 52.037 0.024 0.000 0.773 61 A CB 0.534 19.546 19.000 0.020 0.000 1.010 61 A HN 0.765 nan 8.150 nan 0.000 0.493 62 A N 2.128 124.993 122.820 0.075 0.000 2.520 62 A HA 0.671 4.989 4.320 -0.004 0.000 0.298 62 A C -0.214 177.449 177.584 0.133 0.000 1.051 62 A CA -0.657 51.479 52.037 0.164 0.000 0.690 62 A CB 1.008 20.176 19.000 0.280 0.000 1.281 62 A HN 0.943 nan 8.150 nan 0.000 0.402 63 R N 1.849 122.425 120.500 0.127 0.000 2.254 63 R HA 0.566 4.903 4.340 -0.004 0.000 0.318 63 R C -1.657 174.742 176.300 0.165 0.000 1.031 63 R CA -0.544 55.616 56.100 0.101 0.000 0.905 63 R CB 0.427 30.756 30.300 0.047 0.000 1.050 63 R HN 0.530 nan 8.270 nan 0.000 0.456 64 L N 4.809 126.127 121.223 0.159 0.000 2.294 64 L HA 0.295 4.632 4.340 -0.004 0.000 0.283 64 L C -0.845 176.108 176.870 0.138 0.000 1.015 64 L CA -0.157 54.797 54.840 0.190 0.000 0.831 64 L CB 1.664 43.859 42.059 0.227 0.000 1.217 64 L HN 0.535 nan 8.230 nan 0.000 0.420 65 D N 4.984 125.457 120.400 0.122 0.000 2.412 65 D HA 0.351 4.989 4.640 -0.004 0.000 0.224 65 D C -0.128 176.230 176.300 0.096 0.000 1.093 65 D CA -0.201 53.854 54.000 0.092 0.000 0.850 65 D CB 1.621 42.460 40.800 0.064 0.000 1.046 65 D HN 0.119 nan 8.370 nan 0.000 0.507 66 I N 2.498 123.138 120.570 0.115 0.000 2.359 66 I HA 0.263 4.431 4.170 -0.004 0.000 0.294 66 I C 0.102 176.301 176.117 0.136 0.000 0.987 66 I CA -0.929 60.444 61.300 0.122 0.000 1.225 66 I CB 1.234 39.295 38.000 0.102 0.000 1.366 66 I HN 0.167 nan 8.210 nan 0.000 0.466 67 L N 6.248 127.518 121.223 0.078 0.000 2.287 67 L HA 0.427 4.765 4.340 -0.004 0.000 0.287 67 L C -0.430 176.458 176.870 0.030 0.000 1.022 67 L CA -0.082 54.784 54.840 0.044 0.000 0.814 67 L CB 1.087 43.136 42.059 -0.017 0.000 1.217 67 L HN 0.475 nan 8.230 nan 0.000 0.420 68 D N 3.228 123.684 120.400 0.093 0.000 2.396 68 D HA 0.255 4.893 4.640 -0.004 0.000 0.225 68 D C -0.192 176.117 176.300 0.014 0.000 1.121 68 D CA -0.138 53.910 54.000 0.080 0.000 0.853 68 D CB 0.779 41.697 40.800 0.196 0.000 1.043 68 D HN 0.658 nan 8.370 nan 0.000 0.500 69 T N 0.728 115.225 114.554 -0.096 0.000 2.882 69 T HA 0.718 5.065 4.350 -0.004 0.000 0.287 69 T C -0.068 174.630 174.700 -0.003 0.000 1.014 69 T CA -0.868 61.148 62.100 -0.140 0.000 1.049 69 T CB 1.622 70.240 68.868 -0.416 0.000 1.001 69 T HN 0.408 nan 8.240 nan 0.000 0.525 70 A N 1.108 123.960 122.820 0.053 0.000 2.402 70 A HA 0.845 5.163 4.320 -0.004 0.000 0.291 70 A C 0.517 178.166 177.584 0.109 0.000 1.051 70 A CA -0.074 52.014 52.037 0.084 0.000 0.716 70 A CB 0.745 19.795 19.000 0.084 0.000 1.223 70 A HN 2.310 nan 8.150 nan 0.000 0.425 71 G N -0.070 108.801 108.800 0.118 0.000 2.741 71 G HA2 0.470 4.428 3.960 -0.004 0.000 0.222 71 G HA3 0.470 4.428 3.960 -0.004 0.000 0.222 71 G C 0.031 175.024 174.900 0.156 0.000 1.364 71 G CA 0.449 45.619 45.100 0.117 0.000 0.866 71 G HN 2.295 nan 8.290 nan 0.000 0.555 72 Q N -0.115 119.748 119.800 0.104 0.000 2.299 72 Q HA 0.619 4.957 4.340 -0.004 0.000 0.246 72 Q C 0.675 176.708 176.000 0.056 0.000 0.935 72 Q CA 0.235 56.086 55.803 0.081 0.000 0.887 72 Q CB 0.418 29.157 28.738 0.001 0.000 1.223 72 Q HN 0.830 nan 8.270 nan 0.000 0.439 73 E N 1.345 121.548 120.200 0.005 0.000 2.558 73 E HA 0.078 4.426 4.350 -0.004 0.000 0.255 73 E C -0.778 175.683 176.600 -0.232 0.000 0.968 73 E CA 0.684 56.980 56.400 -0.173 0.000 0.939 73 E CB 0.377 29.865 29.700 -0.354 0.000 0.921 73 E HN 0.675 nan 8.360 nan 0.000 0.477 74 E N 1.970 122.036 120.200 -0.223 0.000 2.356 74 E HA 0.309 4.656 4.350 -0.004 0.000 0.275 74 E C -0.837 175.635 176.600 -0.213 0.000 0.904 74 E CA -0.650 55.603 56.400 -0.246 0.000 0.757 74 E CB 1.261 30.908 29.700 -0.088 0.000 1.232 74 E HN 0.277 nan 8.360 nan 0.000 0.442 75 F N 1.037 120.971 119.950 -0.027 0.000 2.429 75 F HA 0.580 5.105 4.527 -0.004 0.000 0.348 75 F C 1.176 176.971 175.800 -0.008 0.000 1.109 75 F CA 0.441 58.427 58.000 -0.023 0.000 1.232 75 F CB 1.279 40.264 39.000 -0.024 0.000 1.157 75 F HN 0.510 nan 8.300 nan 0.000 0.564 76 G N 0.341 109.265 108.800 0.207 0.000 2.368 76 G HA2 0.405 4.363 3.960 -0.004 0.000 0.293 76 G HA3 0.405 4.363 3.960 -0.004 0.000 0.293 76 G C -0.201 174.750 174.900 0.085 0.000 1.467 76 G CA -0.297 44.872 45.100 0.115 0.000 0.804 76 G HN 0.746 nan 8.290 nan 0.000 0.535 77 A N 0.066 122.920 122.820 0.057 0.000 2.019 77 A HA 0.073 4.391 4.320 -0.004 0.000 0.219 77 A C 2.113 179.725 177.584 0.046 0.000 1.164 77 A CA 2.114 54.176 52.037 0.043 0.000 0.644 77 A CB -0.325 18.693 19.000 0.029 0.000 0.805 77 A HN 0.519 nan 8.150 nan 0.000 0.449 78 M N -0.578 119.052 119.600 0.050 0.000 2.510 78 M HA 0.144 4.622 4.480 -0.004 0.000 0.256 78 M C 0.000 176.339 176.300 0.065 0.000 1.132 78 M CA 0.523 55.852 55.300 0.049 0.000 1.105 78 M CB -0.374 32.252 32.600 0.043 0.000 1.375 78 M HN 0.073 nan 8.290 nan 0.000 0.477 79 R N 1.982 122.528 120.500 0.078 0.000 2.215 79 R HA 0.281 4.618 4.340 -0.004 0.000 0.336 79 R C -0.164 176.197 176.300 0.103 0.000 0.996 79 R CA -0.199 55.957 56.100 0.094 0.000 0.847 79 R CB 0.244 30.590 30.300 0.078 0.000 1.127 79 R HN 0.293 nan 8.270 nan 0.000 0.465 80 E N 2.622 122.899 120.200 0.128 0.000 2.376 80 E HA -0.049 4.299 4.350 -0.004 0.000 0.266 80 E C -0.466 176.197 176.600 0.104 0.000 1.009 80 E CA -0.235 56.246 56.400 0.134 0.000 0.902 80 E CB 0.735 30.535 29.700 0.168 0.000 0.972 80 E HN 0.147 nan 8.360 nan 0.000 0.439 81 Q N 4.272 124.107 119.800 0.059 0.000 2.837 81 Q HA -0.008 4.330 4.340 -0.004 0.000 0.235 81 Q C 0.025 176.014 176.000 -0.018 0.000 1.348 81 Q CA 0.080 55.855 55.803 -0.047 0.000 0.990 81 Q CB -0.449 28.321 28.738 0.053 0.000 1.570 81 Q HN 0.591 nan 8.270 nan 0.000 0.575 82 Y N -1.659 118.705 120.300 0.107 0.000 2.574 82 Y HA -0.039 4.510 4.550 -0.002 0.000 0.294 82 Y C 1.527 177.573 175.900 0.243 0.000 1.142 82 Y CA 0.682 58.867 58.100 0.142 0.000 1.314 82 Y CB -0.234 38.312 38.460 0.143 0.000 0.991 82 Y HN 0.256 nan 8.280 nan 0.000 0.555 83 M N -0.399 119.279 119.600 0.130 0.000 2.486 83 M HA 0.061 4.539 4.480 -0.004 0.000 0.264 83 M C 2.193 178.524 176.300 0.052 0.000 1.125 83 M CA 0.490 55.897 55.300 0.177 0.000 1.144 83 M CB -0.005 32.543 32.600 -0.087 0.000 1.353 83 M HN 0.185 nan 8.290 nan 0.000 0.466 84 R N 0.693 121.202 120.500 0.015 0.000 2.293 84 R HA -0.282 4.055 4.340 -0.004 0.000 0.228 84 R C 2.041 178.395 176.300 0.089 0.000 1.105 84 R CA 3.224 59.351 56.100 0.044 0.000 0.860 84 R CB -0.892 29.434 30.300 0.043 0.000 0.923 84 R HN 0.482 nan 8.270 nan 0.000 0.414 85 T N -2.330 112.295 114.554 0.120 0.000 3.023 85 T HA 0.106 4.453 4.350 -0.004 0.000 0.266 85 T C 0.991 175.760 174.700 0.116 0.000 1.093 85 T CA 0.456 62.623 62.100 0.112 0.000 1.129 85 T CB -0.100 68.831 68.868 0.106 0.000 0.899 85 T HN 0.410 nan 8.240 nan 0.000 0.491 86 G N 0.717 109.601 108.800 0.141 0.000 2.365 86 G HA2 0.308 4.266 3.960 -0.004 0.000 0.249 86 G HA3 0.308 4.266 3.960 -0.004 0.000 0.249 86 G C 0.258 175.191 174.900 0.055 0.000 1.288 86 G CA -0.526 44.533 45.100 -0.069 0.000 0.887 86 G HN 0.488 nan 8.290 nan 0.000 0.524 87 E N 0.955 121.181 120.200 0.044 0.000 2.400 87 E HA 0.217 4.564 4.350 -0.004 0.000 0.195 87 E C 1.168 177.842 176.600 0.122 0.000 1.012 87 E CA 0.385 56.912 56.400 0.211 0.000 0.875 87 E CB 0.644 30.438 29.700 0.156 0.000 0.859 87 E HN 0.590 nan 8.360 nan 0.000 0.498 88 G N 0.291 109.040 108.800 -0.086 0.000 2.703 88 G HA2 0.497 4.455 3.960 -0.004 0.000 0.294 88 G HA3 0.497 4.455 3.960 -0.004 0.000 0.294 88 G C -1.702 172.968 174.900 -0.384 0.000 1.451 88 G CA -0.816 44.235 45.100 -0.082 0.000 0.869 88 G HN -0.021 nan 8.290 nan 0.000 0.516 89 F N 0.309 120.314 119.950 0.092 0.000 2.529 89 F HA 0.519 5.044 4.527 -0.003 0.000 0.320 89 F C 0.242 176.023 175.800 -0.032 0.000 1.118 89 F CA -0.825 57.203 58.000 0.046 0.000 0.915 89 F CB 2.416 41.467 39.000 0.084 0.000 1.161 89 F HN 0.112 nan 8.300 nan 0.000 0.445 90 L N 4.906 126.150 121.223 0.034 0.000 2.260 90 L HA 0.375 4.713 4.340 -0.004 0.000 0.289 90 L C -0.631 176.220 176.870 -0.031 0.000 1.057 90 L CA -0.482 54.309 54.840 -0.081 0.000 0.811 90 L CB 0.795 42.692 42.059 -0.270 0.000 1.184 90 L HN 0.522 nan 8.230 nan 0.000 0.429 91 L N 5.499 126.728 121.223 0.010 0.000 2.270 91 L HA 0.354 4.691 4.340 -0.004 0.000 0.286 91 L C -0.302 176.594 176.870 0.045 0.000 1.059 91 L CA -0.507 54.345 54.840 0.019 0.000 0.839 91 L CB 1.074 43.197 42.059 0.107 0.000 1.221 91 L HN 0.293 nan 8.230 nan 0.000 0.431 92 V N 4.139 124.032 119.914 -0.035 0.000 2.427 92 V HA 0.483 4.601 4.120 -0.004 0.000 0.286 92 V C -0.099 176.075 176.094 0.133 0.000 1.034 92 V CA -0.530 61.759 62.300 -0.018 0.000 0.893 92 V CB 1.225 32.988 31.823 -0.101 0.000 0.982 92 V HN 0.529 nan 8.190 nan 0.000 0.452 93 F N 1.804 121.803 119.950 0.082 0.000 2.631 93 F HA 0.840 5.367 4.527 -0.001 0.000 0.328 93 F C -0.065 175.799 175.800 0.106 0.000 1.067 93 F CA -1.074 57.006 58.000 0.132 0.000 0.969 93 F CB 1.903 41.056 39.000 0.254 0.000 1.332 93 F HN 0.354 nan 8.300 nan 0.000 0.490 94 S N 0.956 116.762 115.700 0.176 0.000 2.480 94 S HA 0.377 4.845 4.470 -0.004 0.000 0.286 94 S C 0.827 175.538 174.600 0.185 0.000 1.180 94 S CA -0.265 57.961 58.200 0.044 0.000 1.075 94 S CB 1.227 64.482 63.200 0.091 0.000 0.996 94 S HN 1.264 nan 8.310 nan 0.000 0.487 95 V N 3.113 123.039 119.914 0.019 0.000 3.078 95 V HA 0.012 4.130 4.120 -0.004 0.000 0.265 95 V C 1.776 177.930 176.094 0.100 0.000 1.122 95 V CA 1.927 64.305 62.300 0.130 0.000 1.141 95 V CB -1.703 30.143 31.823 0.039 0.000 0.735 95 V HN 0.983 nan 8.190 nan 0.000 0.498 96 T N -3.457 111.148 114.554 0.083 0.000 3.107 96 T HA 0.139 4.487 4.350 -0.004 0.000 0.249 96 T C 0.460 175.217 174.700 0.094 0.000 1.096 96 T CA 0.553 62.697 62.100 0.072 0.000 1.012 96 T CB -0.155 68.746 68.868 0.055 0.000 0.977 96 T HN 0.528 nan 8.240 nan 0.000 0.527 97 D N 0.570 121.056 120.400 0.142 0.000 2.389 97 D HA 0.352 4.990 4.640 -0.004 0.000 0.256 97 D C 0.926 177.344 176.300 0.195 0.000 1.239 97 D CA -0.663 53.429 54.000 0.153 0.000 0.925 97 D CB 1.493 42.388 40.800 0.159 0.000 1.145 97 D HN -0.051 nan 8.370 nan 0.000 0.542 98 R N 2.165 122.753 120.500 0.145 0.000 2.105 98 R HA -0.035 4.303 4.340 -0.004 0.000 0.239 98 R C 2.025 178.445 176.300 0.199 0.000 1.135 98 R CA 2.040 58.240 56.100 0.166 0.000 0.967 98 R CB -0.451 29.916 30.300 0.112 0.000 0.861 98 R HN 0.485 nan 8.270 nan 0.000 0.442 99 G N -0.767 108.125 108.800 0.154 0.000 2.440 99 G HA2 -0.333 3.624 3.960 -0.004 0.000 0.218 99 G HA3 -0.333 3.624 3.960 -0.004 0.000 0.218 99 G C 1.462 176.464 174.900 0.170 0.000 1.154 99 G CA 1.158 46.340 45.100 0.138 0.000 0.767 99 G HN 0.536 nan 8.290 nan 0.000 0.552 100 S N 0.043 115.874 115.700 0.218 0.000 2.383 100 S HA -0.069 4.399 4.470 -0.004 0.000 0.227 100 S C 2.141 176.921 174.600 0.300 0.000 1.026 100 S CA 1.267 59.630 58.200 0.273 0.000 0.981 100 S CB -0.482 62.903 63.200 0.307 0.000 0.818 100 S HN 0.263 nan 8.310 nan 0.000 0.472 101 F N 2.838 122.818 119.950 0.049 0.000 2.102 101 F HA 0.038 4.563 4.527 -0.004 0.000 0.298 101 F C 2.186 177.903 175.800 -0.139 0.000 1.105 101 F CA 1.718 59.533 58.000 -0.308 0.000 1.239 101 F CB -0.631 38.119 39.000 -0.417 0.000 0.991 101 F HN 0.251 nan 8.300 nan 0.000 0.474 102 E N -0.480 119.701 120.200 -0.033 0.000 2.478 102 E HA -0.177 4.171 4.350 -0.004 0.000 0.198 102 E C 1.771 178.442 176.600 0.118 0.000 1.046 102 E CA 0.681 57.051 56.400 -0.050 0.000 0.870 102 E CB -0.155 29.564 29.700 0.032 0.000 0.818 102 E HN 0.567 nan 8.360 nan 0.000 0.527 103 E N 0.408 120.674 120.200 0.110 0.000 2.447 103 E HA -0.063 4.285 4.350 -0.004 0.000 0.195 103 E C 1.688 178.312 176.600 0.039 0.000 1.028 103 E CA -0.026 56.416 56.400 0.070 0.000 0.876 103 E CB 0.316 30.102 29.700 0.143 0.000 0.885 103 E HN 0.141 nan 8.360 nan 0.000 0.500 104 I N 1.664 122.304 120.570 0.115 0.000 2.208 104 I HA -0.300 3.868 4.170 -0.004 0.000 0.245 104 I C 2.378 178.538 176.117 0.071 0.000 1.097 104 I CA 1.445 62.847 61.300 0.170 0.000 1.363 104 I CB -1.426 36.589 38.000 0.026 0.000 1.051 104 I HN 0.362 nan 8.210 nan 0.000 0.413 105 Y N 1.754 122.011 120.300 -0.073 0.000 2.193 105 Y HA -0.214 4.334 4.550 -0.004 0.000 0.285 105 Y C 2.390 178.239 175.900 -0.085 0.000 1.166 105 Y CA 1.364 59.414 58.100 -0.084 0.000 1.181 105 Y CB -0.995 37.392 38.460 -0.122 0.000 0.976 105 Y HN 0.011 nan 8.280 nan 0.000 0.520 106 K N 0.034 119.678 120.400 -1.261 0.000 2.026 106 K HA -0.118 4.199 4.320 -0.004 0.000 0.208 106 K C 1.730 177.985 176.600 -0.576 0.000 1.048 106 K CA 1.958 57.603 56.287 -1.070 0.000 0.929 106 K CB -0.487 31.329 32.500 -1.140 0.000 0.713 106 K HN 0.310 nan 8.250 nan 0.000 0.439 107 F N 1.816 121.602 119.950 -0.274 0.000 2.102 107 F HA -0.189 4.337 4.527 -0.002 0.000 0.298 107 F C 2.877 178.570 175.800 -0.178 0.000 1.105 107 F CA 1.238 59.136 58.000 -0.171 0.000 1.239 107 F CB -0.671 38.274 39.000 -0.092 0.000 0.991 107 F HN 0.117 nan 8.300 nan 0.000 0.474 108 Q N 1.040 120.866 119.800 0.044 0.000 2.061 108 Q HA -0.222 4.116 4.340 -0.004 0.000 0.204 108 Q C 2.351 178.320 176.000 -0.053 0.000 0.984 108 Q CA 1.805 57.606 55.803 -0.003 0.000 0.846 108 Q CB -0.223 28.539 28.738 0.039 0.000 0.902 108 Q HN 0.380 nan 8.270 nan 0.000 0.421 109 R N -0.345 120.117 120.500 -0.063 0.000 2.096 109 R HA -0.144 4.193 4.340 -0.004 0.000 0.235 109 R C 2.515 178.754 176.300 -0.102 0.000 1.127 109 R CA 1.571 57.634 56.100 -0.062 0.000 0.968 109 R CB -0.384 29.895 30.300 -0.036 0.000 0.861 109 R HN 0.234 nan 8.270 nan 0.000 0.440 110 Q N 0.950 120.664 119.800 -0.144 0.000 2.079 110 Q HA -0.095 4.242 4.340 -0.004 0.000 0.200 110 Q C 2.040 177.936 176.000 -0.174 0.000 0.974 110 Q CA 1.355 57.066 55.803 -0.153 0.000 0.840 110 Q CB -0.323 28.317 28.738 -0.165 0.000 0.898 110 Q HN 0.505 nan 8.270 nan 0.000 0.430 111 I N 0.135 120.568 120.570 -0.228 0.000 2.142 111 I HA -0.236 3.931 4.170 -0.004 0.000 0.240 111 I C 2.494 178.442 176.117 -0.282 0.000 1.078 111 I CA 1.529 62.604 61.300 -0.376 0.000 1.343 111 I CB -0.313 37.312 38.000 -0.625 0.000 1.046 111 I HN 0.289 nan 8.210 nan 0.000 0.405 112 L N 0.129 121.248 121.223 -0.175 0.000 2.131 112 L HA -0.206 4.132 4.340 -0.004 0.000 0.210 112 L C 2.740 179.560 176.870 -0.084 0.000 1.092 112 L CA 1.164 55.945 54.840 -0.098 0.000 0.759 112 L CB -0.596 41.448 42.059 -0.025 0.000 0.903 112 L HN 0.251 nan 8.230 nan 0.000 0.435 113 R N 0.040 120.487 120.500 -0.089 0.000 2.066 113 R HA -0.125 4.213 4.340 -0.004 0.000 0.232 113 R C 2.227 178.483 176.300 -0.074 0.000 1.131 113 R CA 1.366 57.425 56.100 -0.068 0.000 0.955 113 R CB -0.098 30.162 30.300 -0.067 0.000 0.851 113 R HN 0.133 nan 8.270 nan 0.000 0.432 114 V N 1.603 121.452 119.914 -0.108 0.000 2.427 114 V HA -0.197 3.921 4.120 -0.004 0.000 0.248 114 V C 2.080 178.114 176.094 -0.100 0.000 1.051 114 V CA 1.590 63.831 62.300 -0.097 0.000 1.048 114 V CB -0.312 31.439 31.823 -0.120 0.000 0.666 114 V HN 0.265 nan 8.190 nan 0.000 0.456 115 K N -0.525 119.782 120.400 -0.156 0.000 2.365 115 K HA -0.055 4.263 4.320 -0.004 0.000 0.199 115 K C 0.898 177.467 176.600 -0.051 0.000 1.045 115 K CA 0.697 56.893 56.287 -0.152 0.000 0.962 115 K CB -0.489 31.827 32.500 -0.307 0.000 0.759 115 K HN 0.506 nan 8.250 nan 0.000 0.469 116 D N 0.787 121.165 120.400 -0.037 0.000 2.723 116 D HA -0.178 4.459 4.640 -0.004 0.000 0.236 116 D C -0.861 175.456 176.300 0.029 0.000 1.138 116 D CA 0.697 54.696 54.000 -0.001 0.000 0.676 116 D CB -0.693 40.111 40.800 0.006 0.000 1.069 116 D HN 0.197 nan 8.370 nan 0.000 0.430 117 R N -0.586 119.936 120.500 0.038 0.000 2.837 117 R HA 0.394 4.731 4.340 -0.004 0.000 0.271 117 R C 0.498 176.852 176.300 0.090 0.000 0.993 117 R CA -0.823 55.333 56.100 0.092 0.000 0.931 117 R CB 1.054 31.453 30.300 0.164 0.000 1.206 117 R HN -0.154 nan 8.270 nan 0.000 0.474 118 D N 0.880 121.347 120.400 0.111 0.000 2.305 118 D HA 0.034 4.672 4.640 -0.004 0.000 0.206 118 D C -0.323 176.061 176.300 0.139 0.000 0.974 118 D CA 1.208 55.269 54.000 0.102 0.000 0.871 118 D CB 0.661 41.514 40.800 0.088 0.000 0.947 118 D HN 0.405 nan 8.370 nan 0.000 0.516 119 E N -0.931 119.393 120.200 0.207 0.000 2.413 119 E HA 0.532 4.880 4.350 -0.004 0.000 0.277 119 E C -1.430 175.366 176.600 0.326 0.000 0.958 119 E CA -0.760 55.805 56.400 0.276 0.000 0.779 119 E CB 2.842 32.755 29.700 0.355 0.000 1.278 119 E HN -0.158 nan 8.360 nan 0.000 0.456 120 F N 0.864 120.801 119.950 -0.022 0.000 2.672 120 F HA 0.294 4.819 4.527 -0.004 0.000 0.311 120 F C -2.716 172.779 175.800 -0.508 0.000 1.113 120 F CA -1.809 55.999 58.000 -0.321 0.000 0.996 120 F CB 1.801 40.740 39.000 -0.101 0.000 1.286 120 F HN 0.172 nan 8.300 nan 0.000 0.441 121 P HA 0.161 nan 4.420 nan 0.000 0.255 121 P C -0.985 176.268 177.300 -0.078 0.000 1.173 121 P CA 0.993 63.629 63.100 -0.773 0.000 0.780 121 P CB 0.059 31.261 31.700 -0.830 0.000 0.758 122 M N 3.145 122.761 119.600 0.027 0.000 2.569 122 M HA 0.531 5.009 4.480 -0.004 0.000 0.279 122 M C -0.775 175.578 176.300 0.088 0.000 1.253 122 M CA -0.803 54.577 55.300 0.133 0.000 0.867 122 M CB 2.926 35.630 32.600 0.173 0.000 1.727 122 M HN 0.149 nan 8.290 nan 0.000 0.467 123 I N 1.718 122.328 120.570 0.067 0.000 2.686 123 I HA 0.554 4.722 4.170 -0.004 0.000 0.295 123 I C -2.001 174.161 176.117 0.075 0.000 1.114 123 I CA -1.083 60.247 61.300 0.050 0.000 1.038 123 I CB 2.021 40.004 38.000 -0.029 0.000 1.238 123 I HN 0.691 nan 8.210 nan 0.000 0.420 124 L N 8.357 129.672 121.223 0.153 0.000 2.265 124 L HA 0.540 4.877 4.340 -0.004 0.000 0.288 124 L C -1.121 175.877 176.870 0.215 0.000 1.058 124 L CA -0.126 54.877 54.840 0.272 0.000 0.809 124 L CB 0.869 43.184 42.059 0.426 0.000 1.179 124 L HN 0.357 nan 8.230 nan 0.000 0.429 125 I N 5.214 125.839 120.570 0.093 0.000 2.389 125 I HA 0.369 4.536 4.170 -0.004 0.000 0.288 125 I C 0.673 176.578 176.117 -0.353 0.000 0.999 125 I CA -0.438 60.767 61.300 -0.158 0.000 1.129 125 I CB 1.200 39.062 38.000 -0.230 0.000 1.288 125 I HN 0.721 nan 8.210 nan 0.000 0.444 126 G N 5.286 113.782 108.800 -0.507 0.000 2.571 126 G HA2 0.232 4.190 3.960 -0.004 0.000 0.327 126 G HA3 0.232 4.190 3.960 -0.004 0.000 0.327 126 G C -0.043 174.532 174.900 -0.541 0.000 1.008 126 G CA -0.292 44.255 45.100 -0.922 0.000 1.136 126 G HN 0.580 nan 8.290 nan 0.000 0.444 127 N N 1.284 119.688 118.700 -0.492 0.000 2.434 127 N HA 0.275 5.012 4.740 -0.004 0.000 0.266 127 N C 0.789 176.185 175.510 -0.189 0.000 1.223 127 N CA -0.433 52.453 53.050 -0.273 0.000 0.972 127 N CB 0.474 38.841 38.487 -0.200 0.000 1.207 127 N HN 0.489 nan 8.380 nan 0.000 0.525 128 K N -0.898 119.423 120.400 -0.133 0.000 3.291 128 K HA -0.181 4.137 4.320 -0.004 0.000 0.290 128 K C 0.294 176.842 176.600 -0.087 0.000 1.235 128 K CA 0.640 56.873 56.287 -0.090 0.000 0.848 128 K CB -2.072 30.403 32.500 -0.042 0.000 1.295 128 K HN 0.525 nan 8.250 nan 0.000 0.497 129 A N 1.604 124.359 122.820 -0.109 0.000 2.172 129 A HA -0.183 4.135 4.320 -0.004 0.000 0.216 129 A C 1.921 179.460 177.584 -0.075 0.000 1.154 129 A CA 1.678 53.664 52.037 -0.085 0.000 0.701 129 A CB -0.278 18.661 19.000 -0.101 0.000 0.789 129 A HN 0.600 nan 8.150 nan 0.000 0.465 130 D N 0.217 120.560 120.400 -0.095 0.000 2.264 130 D HA -0.118 4.520 4.640 -0.004 0.000 0.208 130 D C 0.811 177.060 176.300 -0.085 0.000 0.966 130 D CA 0.573 54.513 54.000 -0.099 0.000 0.864 130 D CB -0.369 40.352 40.800 -0.132 0.000 0.933 130 D HN 0.469 nan 8.370 nan 0.000 0.499 131 L N 2.364 123.550 121.223 -0.062 0.000 2.583 131 L HA 0.091 4.429 4.340 -0.004 0.000 0.239 131 L C 0.770 177.637 176.870 -0.003 0.000 1.347 131 L CA -0.513 54.302 54.840 -0.041 0.000 1.246 131 L CB 0.116 42.165 42.059 -0.017 0.000 1.496 131 L HN -0.119 nan 8.230 nan 0.000 0.413 132 D N -1.755 118.644 120.400 -0.002 0.000 2.218 132 D HA -0.236 4.402 4.640 -0.004 0.000 0.204 132 D C 1.462 177.886 176.300 0.207 0.000 0.976 132 D CA 1.397 55.447 54.000 0.084 0.000 0.853 132 D CB -0.266 40.590 40.800 0.094 0.000 0.939 132 D HN 0.507 nan 8.370 nan 0.000 0.481 133 H N -0.500 118.566 119.070 -0.006 0.000 2.547 133 H HA 0.211 4.765 4.556 -0.003 0.000 0.266 133 H C 0.709 176.038 175.328 0.002 0.000 0.988 133 H CA 0.123 56.169 56.048 -0.002 0.000 1.147 133 H CB 0.323 30.084 29.762 -0.001 0.000 1.365 133 H HN 0.255 nan 8.280 nan 0.000 0.589 134 Q N 0.408 120.278 119.800 0.116 0.000 2.139 134 Q HA 0.159 4.497 4.340 -0.004 0.000 0.219 134 Q C -0.081 175.950 176.000 0.051 0.000 0.805 134 Q CA -0.238 55.607 55.803 0.070 0.000 1.024 134 Q CB 1.130 29.902 28.738 0.056 0.000 1.163 134 Q HN 0.243 nan 8.270 nan 0.000 0.485 135 R N 1.086 121.615 120.500 0.048 0.000 2.449 135 R HA 0.061 4.399 4.340 -0.004 0.000 0.296 135 R C 0.653 176.966 176.300 0.021 0.000 1.047 135 R CA 0.575 56.694 56.100 0.033 0.000 1.018 135 R CB 0.466 30.782 30.300 0.027 0.000 0.962 135 R HN 0.278 nan 8.270 nan 0.000 0.428 136 Q N 1.029 120.840 119.800 0.019 0.000 2.281 136 Q HA 0.143 4.480 4.340 -0.004 0.000 0.215 136 Q C -0.353 175.616 176.000 -0.052 0.000 0.867 136 Q CA 0.197 56.001 55.803 0.002 0.000 0.940 136 Q CB 1.315 30.070 28.738 0.028 0.000 1.111 136 Q HN 0.301 nan 8.270 nan 0.000 0.513 137 V N 1.811 121.675 119.914 -0.083 0.000 2.487 137 V HA 0.241 4.359 4.120 -0.004 0.000 0.298 137 V C 0.294 176.311 176.094 -0.129 0.000 1.028 137 V CA -0.841 61.316 62.300 -0.238 0.000 0.860 137 V CB 1.604 33.140 31.823 -0.479 0.000 0.991 137 V HN 0.222 nan 8.190 nan 0.000 0.427 138 T N 0.953 115.427 114.554 -0.132 0.000 2.868 138 T HA 0.182 4.530 4.350 -0.004 0.000 0.292 138 T C 0.940 175.621 174.700 -0.032 0.000 1.028 138 T CA -0.021 62.045 62.100 -0.055 0.000 1.059 138 T CB 1.347 70.189 68.868 -0.043 0.000 0.991 138 T HN 0.685 nan 8.240 nan 0.000 0.531 139 Q N 0.300 120.125 119.800 0.041 0.000 2.084 139 Q HA -0.151 4.186 4.340 -0.004 0.000 0.202 139 Q C 2.349 178.378 176.000 0.048 0.000 0.978 139 Q CA 1.919 57.799 55.803 0.128 0.000 0.844 139 Q CB -0.172 28.647 28.738 0.135 0.000 0.898 139 Q HN 0.827 nan 8.270 nan 0.000 0.426 140 E N 0.375 120.580 120.200 0.009 0.000 2.110 140 E HA -0.192 4.156 4.350 -0.004 0.000 0.193 140 E C 1.722 178.290 176.600 -0.052 0.000 0.988 140 E CA 1.365 57.758 56.400 -0.011 0.000 0.804 140 E CB -0.190 29.508 29.700 -0.003 0.000 0.745 140 E HN 0.565 nan 8.360 nan 0.000 0.458 141 E N -0.415 119.737 120.200 -0.081 0.000 2.106 141 E HA -0.075 4.273 4.350 -0.004 0.000 0.192 141 E C 2.469 179.011 176.600 -0.097 0.000 0.984 141 E CA 0.799 57.151 56.400 -0.080 0.000 0.806 141 E CB -0.332 29.279 29.700 -0.149 0.000 0.750 141 E HN 0.449 nan 8.360 nan 0.000 0.458 142 G N 1.062 109.680 108.800 -0.303 0.000 2.440 142 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.218 142 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.218 142 G C 1.411 175.842 174.900 -0.781 0.000 1.154 142 G CA 0.680 45.386 45.100 -0.655 0.000 0.767 142 G HN 0.200 nan 8.290 nan 0.000 0.552 143 Q N -0.484 119.022 119.800 -0.490 0.000 2.124 143 Q HA -0.113 4.225 4.340 -0.004 0.000 0.202 143 Q C 2.557 178.512 176.000 -0.075 0.000 0.977 143 Q CA 1.421 57.124 55.803 -0.168 0.000 0.850 143 Q CB -0.186 28.552 28.738 -0.000 0.000 0.901 143 Q HN 0.687 nan 8.270 nan 0.000 0.429 144 Q N 0.535 120.299 119.800 -0.059 0.000 2.050 144 Q HA -0.202 4.136 4.340 -0.004 0.000 0.202 144 Q C 2.083 178.073 176.000 -0.018 0.000 0.980 144 Q CA 1.079 56.870 55.803 -0.018 0.000 0.840 144 Q CB -0.076 28.660 28.738 -0.002 0.000 0.898 144 Q HN 0.331 nan 8.270 nan 0.000 0.424 145 L N 0.758 121.972 121.223 -0.015 0.000 2.012 145 L HA -0.110 4.228 4.340 -0.004 0.000 0.210 145 L C 2.260 179.115 176.870 -0.024 0.000 1.073 145 L CA 2.300 57.109 54.840 -0.052 0.000 0.748 145 L CB -0.952 41.035 42.059 -0.121 0.000 0.891 145 L HN 0.291 nan 8.230 nan 0.000 0.431 146 A N -0.544 122.273 122.820 -0.006 0.000 1.908 146 A HA -0.227 4.091 4.320 -0.004 0.000 0.218 146 A C 2.425 180.043 177.584 0.056 0.000 1.181 146 A CA 1.792 53.867 52.037 0.063 0.000 0.627 146 A CB -0.564 18.513 19.000 0.128 0.000 0.818 146 A HN 0.509 nan 8.150 nan 0.000 0.445 147 R N -0.709 119.811 120.500 0.033 0.000 2.091 147 R HA -0.175 4.162 4.340 -0.004 0.000 0.238 147 R C 2.460 178.775 176.300 0.024 0.000 1.136 147 R CA 1.827 57.946 56.100 0.031 0.000 0.959 147 R CB -0.358 29.954 30.300 0.020 0.000 0.856 147 R HN 0.703 nan 8.270 nan 0.000 0.437 148 Q N 0.269 120.074 119.800 0.009 0.000 2.124 148 Q HA -0.077 4.260 4.340 -0.004 0.000 0.202 148 Q C 1.902 177.912 176.000 0.017 0.000 0.977 148 Q CA 1.022 56.826 55.803 0.002 0.000 0.850 148 Q CB 0.056 28.781 28.738 -0.022 0.000 0.901 148 Q HN 0.354 nan 8.270 nan 0.000 0.429 149 L N -0.026 121.213 121.223 0.028 0.000 2.599 149 L HA -0.007 4.331 4.340 -0.004 0.000 0.230 149 L C 0.213 177.128 176.870 0.076 0.000 1.141 149 L CA -0.036 54.835 54.840 0.051 0.000 0.877 149 L CB 0.105 42.199 42.059 0.058 0.000 1.009 149 L HN -0.095 nan 8.230 nan 0.000 0.447 150 K N -0.389 120.053 120.400 0.071 0.000 3.077 150 K HA -0.119 4.199 4.320 -0.004 0.000 0.264 150 K C -0.162 176.507 176.600 0.115 0.000 1.008 150 K CA 0.868 57.206 56.287 0.085 0.000 0.740 150 K CB -3.157 29.395 32.500 0.086 0.000 1.273 150 K HN 0.482 nan 8.250 nan 0.000 0.477 151 V N -3.954 116.028 119.914 0.115 0.000 3.141 151 V HA 0.871 4.989 4.120 -0.004 0.000 0.312 151 V C 0.621 176.795 176.094 0.132 0.000 1.157 151 V CA -0.438 61.942 62.300 0.133 0.000 1.041 151 V CB 2.227 34.134 31.823 0.140 0.000 1.071 151 V HN 0.554 nan 8.190 nan 0.000 0.441 152 T N 0.431 115.061 114.554 0.128 0.000 2.899 152 T HA 0.517 4.864 4.350 -0.004 0.000 0.295 152 T C -0.746 174.072 174.700 0.196 0.000 1.033 152 T CA -0.026 62.151 62.100 0.129 0.000 1.084 152 T CB 0.819 69.734 68.868 0.078 0.000 0.979 152 T HN 1.058 nan 8.240 nan 0.000 0.532 153 Y N 2.321 122.653 120.300 0.054 0.000 2.352 153 Y HA 0.638 5.189 4.550 0.000 0.000 0.339 153 Y C -0.794 175.121 175.900 0.025 0.000 0.992 153 Y CA -1.940 56.200 58.100 0.067 0.000 1.100 153 Y CB 1.513 40.033 38.460 0.100 0.000 1.192 153 Y HN 0.748 nan 8.280 nan 0.000 0.458 154 M N 5.027 124.282 119.600 -0.575 0.000 2.386 154 M HA 0.443 4.921 4.480 -0.004 0.000 0.293 154 M C -1.166 174.674 176.300 -0.766 0.000 1.120 154 M CA -0.761 54.200 55.300 -0.565 0.000 0.909 154 M CB 2.743 35.169 32.600 -0.290 0.000 1.661 154 M HN 0.519 nan 8.290 nan 0.000 0.452 155 E N 1.451 121.285 120.200 -0.610 0.000 2.277 155 E HA 0.791 5.139 4.350 -0.004 0.000 0.274 155 E C -0.769 175.654 176.600 -0.294 0.000 1.022 155 E CA -0.592 55.544 56.400 -0.440 0.000 0.853 155 E CB 2.108 31.636 29.700 -0.286 0.000 1.086 155 E HN 0.745 nan 8.360 nan 0.000 0.397 156 A N 1.433 124.097 122.820 -0.260 0.000 2.569 156 A HA 0.651 4.969 4.320 -0.004 0.000 0.290 156 A C -1.153 176.325 177.584 -0.177 0.000 1.136 156 A CA -0.638 51.276 52.037 -0.206 0.000 0.710 156 A CB 2.261 21.132 19.000 -0.215 0.000 1.303 156 A HN 0.375 nan 8.150 nan 0.000 0.413 157 S N -0.625 114.981 115.700 -0.157 0.000 2.736 157 S HA 0.528 4.995 4.470 -0.004 0.000 0.285 157 S C 0.653 175.150 174.600 -0.170 0.000 1.163 157 S CA 0.271 58.372 58.200 -0.165 0.000 1.025 157 S CB 1.147 64.243 63.200 -0.173 0.000 1.030 157 S HN 1.932 nan 8.310 nan 0.000 0.486 158 A N 4.884 127.612 122.820 -0.152 0.000 1.972 158 A HA -0.024 4.294 4.320 -0.004 0.000 0.219 158 A C 1.963 179.317 177.584 -0.384 0.000 1.169 158 A CA 1.675 53.638 52.037 -0.123 0.000 0.635 158 A CB -0.432 18.599 19.000 0.052 0.000 0.810 158 A HN 0.820 nan 8.150 nan 0.000 0.446 159 K N 0.198 120.165 120.400 -0.721 0.000 2.057 159 K HA -0.054 4.264 4.320 -0.004 0.000 0.206 159 K C 1.530 177.765 176.600 -0.607 0.000 1.050 159 K CA 1.707 57.226 56.287 -1.281 0.000 0.935 159 K CB -0.270 31.624 32.500 -1.009 0.000 0.715 159 K HN 0.667 nan 8.250 nan 0.000 0.439 160 I N -2.797 117.561 120.570 -0.353 0.000 3.928 160 I HA 0.228 4.396 4.170 -0.004 0.000 0.335 160 I C -0.022 176.007 176.117 -0.148 0.000 1.325 160 I CA -0.454 60.721 61.300 -0.209 0.000 1.107 160 I CB 0.234 38.137 38.000 -0.162 0.000 1.014 160 I HN 0.086 nan 8.210 nan 0.000 0.400 161 R N 1.815 122.224 120.500 -0.153 0.000 3.333 161 R HA -0.148 4.189 4.340 -0.004 0.000 0.256 161 R C -0.196 176.054 176.300 -0.084 0.000 1.010 161 R CA 0.445 56.490 56.100 -0.092 0.000 0.680 161 R CB -1.048 29.219 30.300 -0.056 0.000 1.102 161 R HN 0.681 nan 8.270 nan 0.000 0.440 162 M N 1.499 121.036 119.600 -0.105 0.000 2.108 162 M HA 0.150 4.628 4.480 -0.004 0.000 0.354 162 M C 0.122 176.357 176.300 -0.107 0.000 1.229 162 M CA 0.103 55.343 55.300 -0.100 0.000 1.081 162 M CB 0.778 33.313 32.600 -0.109 0.000 1.606 162 M HN 0.359 nan 8.290 nan 0.000 0.467 163 N N 2.390 121.031 118.700 -0.099 0.000 2.776 163 N HA -0.161 4.577 4.740 -0.004 0.000 0.250 163 N C 0.350 175.792 175.510 -0.114 0.000 1.112 163 N CA 0.716 53.695 53.050 -0.118 0.000 0.733 163 N CB -1.553 36.844 38.487 -0.151 0.000 1.097 163 N HN 0.534 nan 8.380 nan 0.000 0.558 164 V N 0.098 119.979 119.914 -0.055 0.000 2.273 164 V HA -0.147 3.971 4.120 -0.004 0.000 0.242 164 V C 1.844 177.998 176.094 0.101 0.000 1.035 164 V CA 1.922 64.238 62.300 0.026 0.000 1.013 164 V CB -0.214 31.664 31.823 0.092 0.000 0.652 164 V HN 0.194 nan 8.190 nan 0.000 0.452 165 D N -0.169 120.297 120.400 0.110 0.000 2.123 165 D HA -0.194 4.443 4.640 -0.004 0.000 0.196 165 D C 2.293 178.452 176.300 -0.235 0.000 0.992 165 D CA 1.261 55.308 54.000 0.078 0.000 0.833 165 D CB -0.289 40.457 40.800 -0.090 0.000 0.954 165 D HN 0.447 nan 8.370 nan 0.000 0.455 166 Q N 0.519 120.188 119.800 -0.219 0.000 2.124 166 Q HA -0.024 4.313 4.340 -0.004 0.000 0.202 166 Q C 2.143 178.058 176.000 -0.142 0.000 0.977 166 Q CA 1.577 57.267 55.803 -0.188 0.000 0.850 166 Q CB -0.334 28.325 28.738 -0.132 0.000 0.901 166 Q HN 0.281 nan 8.270 nan 0.000 0.429 167 A N -0.238 122.459 122.820 -0.206 0.000 1.877 167 A HA -0.158 4.160 4.320 -0.004 0.000 0.216 167 A C 1.772 179.122 177.584 -0.390 0.000 1.186 167 A CA 1.301 53.141 52.037 -0.328 0.000 0.620 167 A CB -0.750 17.967 19.000 -0.471 0.000 0.822 167 A HN 0.359 nan 8.150 nan 0.000 0.443 168 F N -0.528 119.221 119.950 -0.335 0.000 2.163 168 F HA -0.071 4.451 4.527 -0.008 0.000 0.297 168 F C 2.413 178.150 175.800 -0.104 0.000 1.094 168 F CA 1.601 59.374 58.000 -0.379 0.000 1.290 168 F CB -0.694 37.722 39.000 -0.974 0.000 1.017 168 F HN 0.362 nan 8.300 nan 0.000 0.483 169 H N -1.042 118.028 119.070 -0.001 0.000 2.319 169 H HA -0.195 4.357 4.556 -0.006 0.000 0.299 169 H C 2.057 177.345 175.328 -0.067 0.000 1.092 169 H CA 1.277 57.320 56.048 -0.008 0.000 1.302 169 H CB -0.024 29.751 29.762 0.021 0.000 1.373 169 H HN 0.143 nan 8.280 nan 0.000 0.497 170 E N 1.165 121.397 120.200 0.052 0.000 2.110 170 E HA -0.137 4.211 4.350 -0.004 0.000 0.193 170 E C 2.114 178.682 176.600 -0.053 0.000 0.988 170 E CA 0.430 56.821 56.400 -0.015 0.000 0.804 170 E CB -0.211 29.462 29.700 -0.045 0.000 0.745 170 E HN 0.243 nan 8.360 nan 0.000 0.458 171 L N -0.425 120.743 121.223 -0.091 0.000 2.083 171 L HA -0.098 4.240 4.340 -0.004 0.000 0.209 171 L C 2.122 178.907 176.870 -0.141 0.000 1.083 171 L CA 1.330 56.106 54.840 -0.106 0.000 0.752 171 L CB -0.520 41.456 42.059 -0.137 0.000 0.899 171 L HN 0.081 nan 8.230 nan 0.000 0.433 172 V N -0.100 119.700 119.914 -0.191 0.000 2.343 172 V HA -0.279 3.839 4.120 -0.004 0.000 0.247 172 V C 2.703 178.632 176.094 -0.275 0.000 1.051 172 V CA 1.986 64.047 62.300 -0.398 0.000 1.036 172 V CB -0.685 30.854 31.823 -0.475 0.000 0.654 172 V HN 0.458 nan 8.190 nan 0.000 0.451 173 R N -0.427 119.989 120.500 -0.139 0.000 2.105 173 R HA -0.128 4.209 4.340 -0.004 0.000 0.239 173 R C 2.222 178.511 176.300 -0.019 0.000 1.135 173 R CA 1.435 57.495 56.100 -0.067 0.000 0.967 173 R CB -0.573 29.710 30.300 -0.028 0.000 0.861 173 R HN 0.415 nan 8.270 nan 0.000 0.442 174 V N 1.367 121.279 119.914 -0.004 0.000 2.358 174 V HA -0.227 3.890 4.120 -0.004 0.000 0.246 174 V C 2.248 178.431 176.094 0.148 0.000 1.047 174 V CA 1.683 64.040 62.300 0.095 0.000 1.035 174 V CB -0.368 31.506 31.823 0.086 0.000 0.658 174 V HN 0.263 nan 8.190 nan 0.000 0.452 175 I N -0.395 120.169 120.570 -0.009 0.000 2.208 175 I HA -0.273 3.895 4.170 -0.004 0.000 0.245 175 I C 2.766 178.941 176.117 0.097 0.000 1.097 175 I CA 1.679 62.969 61.300 -0.015 0.000 1.363 175 I CB -0.435 37.527 38.000 -0.064 0.000 1.051 175 I HN 0.215 nan 8.210 nan 0.000 0.413 176 R N 0.484 121.014 120.500 0.051 0.000 2.081 176 R HA -0.152 4.186 4.340 -0.004 0.000 0.235 176 R C 2.591 178.942 176.300 0.085 0.000 1.131 176 R CA 1.490 57.643 56.100 0.087 0.000 0.960 176 R CB -0.341 29.983 30.300 0.040 0.000 0.856 176 R HN 0.144 nan 8.270 nan 0.000 0.436 177 K N -0.015 120.429 120.400 0.073 0.000 2.063 177 K HA -0.124 4.194 4.320 -0.004 0.000 0.208 177 K C 1.895 178.500 176.600 0.008 0.000 1.048 177 K CA 1.516 57.817 56.287 0.023 0.000 0.928 177 K CB -0.612 31.881 32.500 -0.012 0.000 0.713 177 K HN 0.202 nan 8.250 nan 0.000 0.442 178 F N 1.496 121.423 119.950 -0.039 0.000 2.113 178 F HA -0.142 4.381 4.527 -0.005 0.000 0.297 178 F C 2.744 178.530 175.800 -0.024 0.000 1.103 178 F CA 1.663 59.634 58.000 -0.048 0.000 1.248 178 F CB -0.194 38.737 39.000 -0.115 0.000 0.999 178 F HN 0.181 nan 8.300 nan 0.000 0.475 179 Q N -0.702 119.212 119.800 0.190 0.000 2.245 179 Q HA -0.060 4.278 4.340 -0.004 0.000 0.201 179 Q C 1.103 177.154 176.000 0.085 0.000 0.955 179 Q CA 0.983 56.861 55.803 0.126 0.000 0.870 179 Q CB 0.149 28.960 28.738 0.121 0.000 0.945 179 Q HN 0.516 nan 8.270 nan 0.000 0.461 180 E N -0.268 119.975 120.200 0.071 0.000 3.770 180 E HA 0.296 4.644 4.350 -0.004 0.000 0.331 180 E C 0.235 176.846 176.600 0.018 0.000 0.714 180 E CA 0.273 56.700 56.400 0.044 0.000 1.547 180 E CB -0.111 29.617 29.700 0.047 0.000 2.420 180 E HN 0.108 nan 8.360 nan 0.000 0.501 181 Q N 0.000 119.803 119.800 0.005 0.000 2.315 181 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 181 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 181 Q CB 0.000 nan 28.738 nan 0.000 1.108 181 Q HN 0.000 nan 8.270 nan 0.000 0.481