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 3bj7_1_C DATA FIRST_RESID 3 DATA SEQUENCE KFKIRPATAS DCSDILRLIK ELAKYEYMED QVILTEKDLQ EDGFGEHPFY DATA SEQUENCE HCLVAEVPXX XXXPEGHSIV GFAMYYFTYD PWIGKLLYLE DFFVMSDYRG DATA SEQUENCE FGIGSEILKN LSQVAMKCRC SSMHFLVAEW NEPSINFYKR RGASDLSSEE DATA SEQUENCE GWRLFKIDKE YLLKMAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.721 176.600 0.202 0.000 0.988 3 K CA 0.000 56.318 56.287 0.051 0.000 0.838 3 K CB 0.000 32.534 32.500 0.057 0.000 1.064 4 F N 1.073 121.034 119.950 0.019 0.000 2.678 4 F HA 0.635 5.161 4.527 -0.002 0.000 0.308 4 F C -2.127 173.692 175.800 0.033 0.000 1.118 4 F CA -1.058 56.963 58.000 0.034 0.000 0.959 4 F CB 1.207 40.243 39.000 0.060 0.000 1.305 4 F HN -0.025 nan 8.300 nan 0.000 0.443 5 K N 3.135 123.621 120.400 0.143 0.000 2.397 5 K HA 0.708 5.027 4.320 -0.002 0.000 0.253 5 K C -1.628 175.078 176.600 0.177 0.000 0.932 5 K CA -0.798 55.524 56.287 0.059 0.000 0.795 5 K CB 2.536 35.048 32.500 0.021 0.000 1.159 5 K HN 0.595 nan 8.250 nan 0.000 0.424 6 I N 3.356 124.022 120.570 0.160 0.000 2.440 6 I HA 0.436 4.605 4.170 -0.002 0.000 0.294 6 I C 0.207 176.395 176.117 0.118 0.000 0.995 6 I CA -0.295 61.108 61.300 0.172 0.000 1.306 6 I CB 0.863 38.967 38.000 0.173 0.000 1.407 6 I HN 0.872 nan 8.210 nan 0.000 0.501 7 R N 4.273 124.849 120.500 0.126 0.000 2.709 7 R HA 0.567 4.906 4.340 -0.002 0.000 0.270 7 R C -3.335 173.048 176.300 0.139 0.000 1.038 7 R CA -1.493 54.675 56.100 0.112 0.000 0.872 7 R CB 0.890 31.246 30.300 0.092 0.000 1.259 7 R HN 0.144 nan 8.270 nan 0.000 0.473 8 P HA 0.126 nan 4.420 nan 0.000 0.269 8 P C -0.669 176.749 177.300 0.196 0.000 1.209 8 P CA -0.017 63.191 63.100 0.181 0.000 0.776 8 P CB 0.880 32.679 31.700 0.166 0.000 0.876 9 A N 2.090 125.068 122.820 0.264 0.000 2.272 9 A HA 0.614 4.933 4.320 -0.002 0.000 0.275 9 A C 0.404 178.157 177.584 0.283 0.000 1.096 9 A CA 0.140 52.342 52.037 0.275 0.000 0.822 9 A CB -0.144 19.081 19.000 0.375 0.000 1.088 9 A HN 0.602 nan 8.150 nan 0.000 0.495 10 T N -3.393 111.169 114.554 0.013 0.000 2.907 10 T HA 0.607 4.956 4.350 -0.002 0.000 0.290 10 T C 0.933 175.035 174.700 -0.998 0.000 1.066 10 T CA 0.009 61.894 62.100 -0.358 0.000 1.012 10 T CB 1.320 70.072 68.868 -0.194 0.000 1.184 10 T HN 1.387 nan 8.240 nan 0.000 0.522 11 A N 0.944 122.912 122.820 -1.420 0.000 2.076 11 A HA -0.002 4.317 4.320 -0.002 0.000 0.220 11 A C 2.382 179.699 177.584 -0.444 0.000 1.160 11 A CA 2.016 53.371 52.037 -1.137 0.000 0.653 11 A CB -1.377 17.240 19.000 -0.639 0.000 0.801 11 A HN 1.231 nan 8.150 nan 0.000 0.455 12 S N -0.448 115.063 115.700 -0.315 0.000 2.489 12 S HA -0.065 4.404 4.470 -0.002 0.000 0.228 12 S C 0.908 175.443 174.600 -0.109 0.000 0.995 12 S CA 0.909 59.014 58.200 -0.158 0.000 0.934 12 S CB -0.194 62.940 63.200 -0.109 0.000 0.771 12 S HN 0.526 nan 8.310 nan 0.000 0.522 13 D N 1.005 121.335 120.400 -0.117 0.000 2.347 13 D HA 0.130 4.769 4.640 -0.002 0.000 0.213 13 D C 1.477 177.752 176.300 -0.042 0.000 0.985 13 D CA 0.211 54.181 54.000 -0.051 0.000 0.879 13 D CB -0.429 40.371 40.800 0.000 0.000 0.919 13 D HN 0.413 nan 8.370 nan 0.000 0.526 14 C N 0.385 119.666 119.300 -0.033 0.000 2.403 14 C HA -0.134 4.325 4.460 -0.002 0.000 0.282 14 C C 2.958 177.918 174.990 -0.049 0.000 1.297 14 C CA 0.932 59.956 59.018 0.009 0.000 1.785 14 C CB -0.922 26.857 27.740 0.066 0.000 1.963 14 C HN 0.325 nan 8.230 nan 0.000 0.507 15 S N 0.655 116.319 115.700 -0.060 0.000 2.355 15 S HA -0.169 4.300 4.470 -0.002 0.000 0.222 15 S C 1.333 175.855 174.600 -0.131 0.000 1.031 15 S CA 2.037 60.193 58.200 -0.074 0.000 0.993 15 S CB -0.317 62.854 63.200 -0.048 0.000 0.859 15 S HN 0.644 nan 8.310 nan 0.000 0.453 16 D N 0.827 121.141 120.400 -0.143 0.000 2.117 16 D HA 0.013 4.652 4.640 -0.002 0.000 0.198 16 D C 1.847 177.990 176.300 -0.262 0.000 0.982 16 D CA 1.176 55.052 54.000 -0.207 0.000 0.828 16 D CB -0.146 40.565 40.800 -0.147 0.000 0.967 16 D HN 0.409 nan 8.370 nan 0.000 0.464 17 I N 0.226 120.639 120.570 -0.261 0.000 2.226 17 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 17 I C 2.149 177.988 176.117 -0.464 0.000 1.100 17 I CA 0.539 61.558 61.300 -0.467 0.000 1.374 17 I CB -0.138 37.681 38.000 -0.301 0.000 1.057 17 I HN 0.086 nan 8.210 nan 0.000 0.413 18 L N 1.133 122.195 121.223 -0.268 0.000 2.083 18 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 18 L C 2.638 179.379 176.870 -0.215 0.000 1.083 18 L CA 1.736 56.451 54.840 -0.209 0.000 0.752 18 L CB -0.689 41.294 42.059 -0.126 0.000 0.899 18 L HN 0.111 nan 8.230 nan 0.000 0.433 19 R N -0.698 119.668 120.500 -0.222 0.000 2.081 19 R HA -0.138 4.200 4.340 -0.002 0.000 0.235 19 R C 2.217 178.384 176.300 -0.221 0.000 1.131 19 R CA 1.851 57.829 56.100 -0.203 0.000 0.960 19 R CB -0.367 29.788 30.300 -0.242 0.000 0.856 19 R HN 0.458 nan 8.270 nan 0.000 0.436 20 L N 0.343 121.395 121.223 -0.286 0.000 2.217 20 L HA -0.096 4.243 4.340 -0.002 0.000 0.211 20 L C 2.378 179.082 176.870 -0.276 0.000 1.107 20 L CA 0.785 55.477 54.840 -0.247 0.000 0.783 20 L CB -0.235 41.706 42.059 -0.196 0.000 0.919 20 L HN 0.266 nan 8.230 nan 0.000 0.442 21 I N -0.092 120.286 120.570 -0.321 0.000 2.252 21 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 21 I C 2.486 178.518 176.117 -0.142 0.000 1.102 21 I CA 1.410 62.633 61.300 -0.128 0.000 1.385 21 I CB -0.173 37.748 38.000 -0.133 0.000 1.064 21 I HN 0.200 nan 8.210 nan 0.000 0.414 22 K N 0.354 120.655 120.400 -0.165 0.000 2.097 22 K HA -0.177 4.142 4.320 -0.002 0.000 0.205 22 K C 2.048 178.538 176.600 -0.184 0.000 1.050 22 K CA 1.174 57.380 56.287 -0.134 0.000 0.938 22 K CB -0.089 32.348 32.500 -0.105 0.000 0.718 22 K HN 0.305 nan 8.250 nan 0.000 0.442 23 E N 0.681 120.710 120.200 -0.285 0.000 2.051 23 E HA -0.200 4.149 4.350 -0.002 0.000 0.192 23 E C 1.979 178.222 176.600 -0.596 0.000 0.991 23 E CA 0.859 57.026 56.400 -0.388 0.000 0.799 23 E CB -0.012 29.424 29.700 -0.439 0.000 0.748 23 E HN 0.084 nan 8.360 nan 0.000 0.449 24 L N 0.891 121.597 121.223 -0.862 0.000 2.046 24 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 24 L C 2.138 178.922 176.870 -0.145 0.000 1.077 24 L CA 2.124 56.586 54.840 -0.630 0.000 0.747 24 L CB -0.732 41.106 42.059 -0.368 0.000 0.896 24 L HN 0.026 nan 8.230 nan 0.000 0.432 25 A N -0.500 122.255 122.820 -0.107 0.000 1.933 25 A HA -0.260 4.058 4.320 -0.002 0.000 0.218 25 A C 2.466 180.050 177.584 0.001 0.000 1.175 25 A CA 1.921 53.956 52.037 -0.004 0.000 0.628 25 A CB -0.617 18.377 19.000 -0.010 0.000 0.814 25 A HN 0.543 nan 8.150 nan 0.000 0.444 26 K N -1.653 118.713 120.400 -0.058 0.000 2.057 26 K HA -0.209 4.110 4.320 -0.002 0.000 0.207 26 K C 1.924 178.422 176.600 -0.170 0.000 1.049 26 K CA 1.709 57.946 56.287 -0.084 0.000 0.931 26 K CB -0.418 32.037 32.500 -0.075 0.000 0.714 26 K HN 0.494 nan 8.250 nan 0.000 0.440 27 Y N 1.848 122.023 120.300 -0.207 0.000 2.315 27 Y HA -0.150 4.399 4.550 -0.002 0.000 0.288 27 Y C 0.859 176.657 175.900 -0.170 0.000 1.154 27 Y CA 1.796 59.790 58.100 -0.177 0.000 1.229 27 Y CB 0.162 38.644 38.460 0.036 0.000 0.980 27 Y HN 0.201 nan 8.280 nan 0.000 0.540 28 E N -1.235 119.078 120.200 0.188 0.000 2.463 28 E HA -0.010 4.339 4.350 -0.002 0.000 0.193 28 E C -0.697 176.122 176.600 0.364 0.000 1.041 28 E CA 0.166 56.836 56.400 0.449 0.000 0.879 28 E CB -0.067 29.888 29.700 0.426 0.000 0.997 28 E HN 0.586 nan 8.360 nan 0.000 0.478 29 Y N -0.141 120.235 120.300 0.127 0.000 3.389 29 Y HA -0.262 4.287 4.550 -0.002 0.000 0.213 29 Y C 0.484 176.414 175.900 0.051 0.000 1.272 29 Y CA 0.556 58.676 58.100 0.034 0.000 1.444 29 Y CB -2.295 36.131 38.460 -0.058 0.000 1.445 29 Y HN 0.197 nan 8.280 nan 0.000 0.583 30 M N -1.105 118.584 119.600 0.148 0.000 3.859 30 M HA 0.092 4.571 4.480 -0.002 0.000 0.494 30 M C 1.291 177.630 176.300 0.065 0.000 1.804 30 M CA 0.023 55.392 55.300 0.113 0.000 0.670 30 M CB 0.730 33.411 32.600 0.134 0.000 1.466 30 M HN 0.332 nan 8.290 nan 0.000 0.548 31 E N 1.437 121.660 120.200 0.040 0.000 2.160 31 E HA -0.251 4.098 4.350 -0.002 0.000 0.195 31 E C 1.266 177.872 176.600 0.011 0.000 0.991 31 E CA 1.810 58.217 56.400 0.010 0.000 0.810 31 E CB 0.278 29.973 29.700 -0.008 0.000 0.742 31 E HN 0.520 nan 8.360 nan 0.000 0.466 32 D N -0.085 120.328 120.400 0.022 0.000 2.350 32 D HA -0.130 4.509 4.640 -0.002 0.000 0.216 32 D C 1.457 177.767 176.300 0.018 0.000 0.968 32 D CA 0.803 54.813 54.000 0.017 0.000 0.894 32 D CB 0.133 40.946 40.800 0.021 0.000 0.909 32 D HN 0.276 nan 8.370 nan 0.000 0.520 33 Q N -0.663 119.152 119.800 0.025 0.000 2.451 33 Q HA 0.085 4.424 4.340 -0.002 0.000 0.206 33 Q C -0.084 175.926 176.000 0.017 0.000 0.947 33 Q CA 0.070 55.889 55.803 0.026 0.000 0.937 33 Q CB 1.017 29.779 28.738 0.041 0.000 1.025 33 Q HN 0.153 nan 8.270 nan 0.000 0.511 34 V N 3.142 123.061 119.914 0.007 0.000 2.356 34 V HA 0.047 4.166 4.120 -0.002 0.000 0.258 34 V C 0.895 176.982 176.094 -0.010 0.000 1.065 34 V CA 0.285 62.582 62.300 -0.005 0.000 0.935 34 V CB 0.227 32.038 31.823 -0.019 0.000 1.061 34 V HN 0.317 nan 8.190 nan 0.000 0.484 35 I N 2.180 122.745 120.570 -0.009 0.000 4.082 35 I HA 0.350 4.519 4.170 -0.002 0.000 0.337 35 I C 0.626 176.733 176.117 -0.017 0.000 1.352 35 I CA -0.065 61.228 61.300 -0.011 0.000 1.097 35 I CB 0.253 38.249 38.000 -0.007 0.000 1.048 35 I HN 0.300 nan 8.210 nan 0.000 0.393 36 L N 2.847 124.057 121.223 -0.023 0.000 2.483 36 L HA 0.186 4.525 4.340 -0.002 0.000 0.276 36 L C 0.865 177.719 176.870 -0.026 0.000 1.213 36 L CA 0.377 55.201 54.840 -0.027 0.000 0.843 36 L CB 0.985 43.022 42.059 -0.037 0.000 1.107 36 L HN 0.429 nan 8.230 nan 0.000 0.487 37 T N -2.118 112.425 114.554 -0.018 0.000 2.937 37 T HA 0.184 4.533 4.350 -0.002 0.000 0.283 37 T C 0.689 175.384 174.700 -0.009 0.000 1.012 37 T CA -0.792 61.299 62.100 -0.015 0.000 0.997 37 T CB 1.701 70.564 68.868 -0.008 0.000 1.136 37 T HN 0.693 nan 8.240 nan 0.000 0.551 38 E N 0.134 120.329 120.200 -0.009 0.000 2.106 38 E HA -0.149 4.199 4.350 -0.002 0.000 0.192 38 E C 1.688 178.304 176.600 0.027 0.000 0.984 38 E CA 0.819 57.220 56.400 0.001 0.000 0.806 38 E CB 0.028 29.722 29.700 -0.009 0.000 0.750 38 E HN 0.460 nan 8.360 nan 0.000 0.458 39 K N 0.972 121.384 120.400 0.021 0.000 2.026 39 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 39 K C 1.784 178.414 176.600 0.050 0.000 1.048 39 K CA 1.320 57.626 56.287 0.032 0.000 0.929 39 K CB -0.403 32.108 32.500 0.019 0.000 0.713 39 K HN 0.273 nan 8.250 nan 0.000 0.439 40 D N 1.248 121.669 120.400 0.036 0.000 2.104 40 D HA -0.154 4.484 4.640 -0.002 0.000 0.194 40 D C 2.178 178.533 176.300 0.091 0.000 0.994 40 D CA 0.910 54.933 54.000 0.038 0.000 0.830 40 D CB -0.230 40.576 40.800 0.009 0.000 0.959 40 D HN 0.112 nan 8.370 nan 0.000 0.452 41 L N 0.683 121.969 121.223 0.106 0.000 2.012 41 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 41 L C 2.696 179.768 176.870 0.337 0.000 1.073 41 L CA 1.353 56.319 54.840 0.209 0.000 0.748 41 L CB -0.363 41.774 42.059 0.130 0.000 0.891 41 L HN 0.063 nan 8.230 nan 0.000 0.431 42 Q N -0.472 119.480 119.800 0.255 0.000 2.050 42 Q HA -0.239 4.099 4.340 -0.002 0.000 0.202 42 Q C 2.139 178.305 176.000 0.276 0.000 0.980 42 Q CA 1.617 57.608 55.803 0.314 0.000 0.840 42 Q CB -0.110 28.714 28.738 0.144 0.000 0.898 42 Q HN 0.510 nan 8.270 nan 0.000 0.424 43 E N 0.626 120.925 120.200 0.165 0.000 2.038 43 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 43 E C 1.670 178.342 176.600 0.121 0.000 1.000 43 E CA 1.297 57.772 56.400 0.124 0.000 0.803 43 E CB 0.046 29.795 29.700 0.082 0.000 0.750 43 E HN 0.319 nan 8.360 nan 0.000 0.448 44 D N -0.752 119.725 120.400 0.129 0.000 2.218 44 D HA -0.093 4.546 4.640 -0.002 0.000 0.204 44 D C 1.747 178.014 176.300 -0.055 0.000 0.976 44 D CA 1.238 55.328 54.000 0.150 0.000 0.853 44 D CB -0.220 40.680 40.800 0.166 0.000 0.939 44 D HN 0.285 nan 8.370 nan 0.000 0.481 45 G N -1.341 107.291 108.800 -0.281 0.000 2.762 45 G HA2 0.035 3.994 3.960 -0.002 0.000 0.209 45 G HA3 0.035 3.994 3.960 -0.002 0.000 0.209 45 G C 0.594 174.751 174.900 -1.237 0.000 1.134 45 G CA -0.198 44.184 45.100 -1.196 0.000 0.781 45 G HN 0.149 nan 8.290 nan 0.000 0.528 46 F N 0.974 120.826 119.950 -0.164 0.000 2.815 46 F HA 0.443 4.969 4.527 -0.002 0.000 0.335 46 F C 1.289 177.058 175.800 -0.053 0.000 1.179 46 F CA -1.042 56.896 58.000 -0.104 0.000 1.204 46 F CB 0.763 39.730 39.000 -0.055 0.000 1.050 46 F HN 0.124 nan 8.300 nan 0.000 0.510 47 G N -0.181 108.642 108.800 0.039 0.000 2.531 47 G HA2 0.137 4.096 3.960 -0.002 0.000 0.281 47 G HA3 0.137 4.096 3.960 -0.002 0.000 0.281 47 G C 0.819 175.733 174.900 0.024 0.000 1.382 47 G CA -0.261 44.876 45.100 0.062 0.000 1.045 47 G HN 0.248 nan 8.290 nan 0.000 0.533 48 E N -1.190 119.038 120.200 0.047 0.000 2.147 48 E HA -0.220 4.129 4.350 -0.002 0.000 0.199 48 E C 0.112 176.728 176.600 0.027 0.000 1.005 48 E CA 1.193 57.616 56.400 0.038 0.000 0.810 48 E CB -0.048 29.682 29.700 0.051 0.000 0.736 48 E HN 0.468 nan 8.360 nan 0.000 0.460 49 H N -0.420 118.585 119.070 -0.108 0.000 2.727 49 H HA 0.340 4.894 4.556 -0.002 0.000 0.330 49 H C -2.674 172.427 175.328 -0.378 0.000 0.986 49 H CA -2.559 53.337 56.048 -0.253 0.000 1.251 49 H CB 1.584 31.145 29.762 -0.336 0.000 1.493 49 H HN -0.118 nan 8.280 nan 0.000 0.515 50 P HA 0.090 nan 4.420 nan 0.000 0.282 50 P C -0.265 176.420 177.300 -1.025 0.000 1.274 50 P CA -0.047 62.537 63.100 -0.860 0.000 0.770 50 P CB 0.358 31.561 31.700 -0.829 0.000 0.867 51 F N 2.448 122.046 119.950 -0.587 0.000 2.789 51 F HA 0.142 4.668 4.527 -0.002 0.000 0.300 51 F C 0.727 176.366 175.800 -0.268 0.000 1.132 51 F CA 0.414 58.225 58.000 -0.315 0.000 1.404 51 F CB -0.022 38.916 39.000 -0.104 0.000 1.114 51 F HN 0.314 nan 8.300 nan 0.000 0.584 52 Y N -3.183 116.900 120.300 -0.361 0.000 2.656 52 Y HA 0.584 5.133 4.550 -0.002 0.000 0.334 52 Y C -1.394 174.026 175.900 -0.799 0.000 1.179 52 Y CA -2.067 55.808 58.100 -0.375 0.000 1.050 52 Y CB 0.739 39.132 38.460 -0.111 0.000 1.308 52 Y HN -0.196 nan 8.280 nan 0.000 0.456 53 H N 0.955 119.830 119.070 -0.325 0.000 2.600 53 H HA 0.615 5.170 4.556 -0.002 0.000 0.357 53 H C -1.237 173.947 175.328 -0.240 0.000 1.106 53 H CA -0.786 54.955 56.048 -0.512 0.000 1.193 53 H CB 2.215 31.400 29.762 -0.963 0.000 1.594 53 H HN 1.026 nan 8.280 nan 0.000 0.526 54 C N 4.793 124.189 119.300 0.160 0.000 2.563 54 C HA 0.654 5.112 4.460 -0.002 0.000 0.314 54 C C -0.791 174.383 174.990 0.306 0.000 1.199 54 C CA -0.497 58.703 59.018 0.304 0.000 1.564 54 C CB 0.101 28.095 27.740 0.423 0.000 2.173 54 C HN 0.689 nan 8.230 nan 0.000 0.485 55 L N 5.648 127.057 121.223 0.309 0.000 2.346 55 L HA 0.802 5.141 4.340 -0.002 0.000 0.276 55 L C -0.184 176.847 176.870 0.268 0.000 1.006 55 L CA -0.474 54.517 54.840 0.251 0.000 0.817 55 L CB 1.879 44.051 42.059 0.190 0.000 1.272 55 L HN 0.670 nan 8.230 nan 0.000 0.421 56 V N -0.131 119.920 119.914 0.229 0.000 3.001 56 V HA 0.937 5.056 4.120 -0.002 0.000 0.314 56 V C -0.354 175.848 176.094 0.181 0.000 1.099 56 V CA -0.780 61.655 62.300 0.225 0.000 0.989 56 V CB 1.822 33.754 31.823 0.181 0.000 1.040 56 V HN 0.785 nan 8.190 nan 0.000 0.434 57 A N 1.998 124.914 122.820 0.161 0.000 2.271 57 A HA 0.765 5.084 4.320 -0.002 0.000 0.317 57 A C -0.309 177.337 177.584 0.104 0.000 1.245 57 A CA -0.457 51.671 52.037 0.151 0.000 0.857 57 A CB 0.705 19.754 19.000 0.081 0.000 1.175 57 A HN 1.036 nan 8.150 nan 0.000 0.512 58 E N 1.920 122.200 120.200 0.134 0.000 2.171 58 E HA 0.569 4.918 4.350 -0.002 0.000 0.271 58 E C -0.755 175.911 176.600 0.109 0.000 0.916 58 E CA -0.666 55.785 56.400 0.086 0.000 0.774 58 E CB 1.675 31.420 29.700 0.075 0.000 1.128 58 E HN 0.672 nan 8.360 nan 0.000 0.403 59 V N 1.932 121.882 119.914 0.060 0.000 2.769 59 V HA 0.709 4.828 4.120 -0.002 0.000 0.312 59 V C -2.220 173.915 176.094 0.069 0.000 1.058 59 V CA -1.715 60.639 62.300 0.091 0.000 0.952 59 V CB 1.061 32.930 31.823 0.077 0.000 1.019 59 V HN 0.686 nan 8.190 nan 0.000 0.445 67 E N 0.267 120.456 120.200 -0.018 0.000 2.403 67 E HA 0.474 4.823 4.350 -0.002 0.000 0.188 67 E C 1.018 177.401 176.600 -0.363 0.000 1.056 67 E CA 0.968 57.267 56.400 -0.167 0.000 0.892 67 E CB -0.227 29.379 29.700 -0.156 0.000 1.049 67 E HN 0.801 nan 8.360 nan 0.000 0.465 68 G N 0.522 109.185 108.800 -0.229 0.000 2.159 68 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.227 68 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.227 68 G C -0.097 174.702 174.900 -0.169 0.000 0.986 68 G CA -0.435 44.553 45.100 -0.186 0.000 0.651 68 G HN 0.322 nan 8.290 nan 0.000 0.523 69 H N 0.782 119.868 119.070 0.027 0.000 2.582 69 H HA 0.538 5.093 4.556 -0.002 0.000 0.345 69 H C 1.543 176.867 175.328 -0.006 0.000 1.104 69 H CA 0.467 56.519 56.048 0.007 0.000 1.390 69 H CB 1.748 31.512 29.762 0.003 0.000 1.461 69 H HN 0.325 nan 8.280 nan 0.000 0.551 70 S N 1.545 117.316 115.700 0.117 0.000 2.497 70 S HA 0.097 4.566 4.470 -0.002 0.000 0.218 70 S C 0.686 175.281 174.600 -0.008 0.000 1.023 70 S CA -0.155 58.070 58.200 0.041 0.000 0.913 70 S CB 0.282 63.507 63.200 0.043 0.000 0.800 70 S HN 0.230 nan 8.310 nan 0.000 0.505 71 I N 3.558 124.127 120.570 -0.000 0.000 2.337 71 I HA 0.224 4.393 4.170 -0.002 0.000 0.291 71 I C 0.821 176.891 176.117 -0.079 0.000 1.046 71 I CA -0.511 60.774 61.300 -0.025 0.000 1.324 71 I CB 1.659 39.651 38.000 -0.012 0.000 1.409 71 I HN 0.227 nan 8.210 nan 0.000 0.494 72 V N 3.060 122.889 119.914 -0.142 0.000 3.477 72 V HA 0.743 4.862 4.120 -0.002 0.000 0.297 72 V C 0.535 176.584 176.094 -0.075 0.000 1.433 72 V CA 0.342 62.502 62.300 -0.232 0.000 1.052 72 V CB -0.060 31.301 31.823 -0.771 0.000 0.895 72 V HN 0.697 nan 8.190 nan 0.000 0.438 73 G N 0.470 109.295 108.800 0.041 0.000 2.677 73 G HA2 0.706 4.665 3.960 -0.002 0.000 0.291 73 G HA3 0.706 4.665 3.960 -0.002 0.000 0.291 73 G C -1.568 173.544 174.900 0.353 0.000 1.435 73 G CA -0.235 44.954 45.100 0.148 0.000 0.826 73 G HN 0.979 nan 8.290 nan 0.000 0.491 74 F N -1.392 118.646 119.950 0.147 0.000 2.807 74 F HA 0.889 5.415 4.527 -0.002 0.000 0.316 74 F C -1.181 174.770 175.800 0.250 0.000 1.162 74 F CA -1.283 56.819 58.000 0.171 0.000 0.910 74 F CB 1.208 40.288 39.000 0.133 0.000 1.314 74 F HN 1.358 nan 8.300 nan 0.000 0.454 75 A N 2.943 125.669 122.820 -0.158 0.000 2.459 75 A HA 0.726 5.045 4.320 -0.002 0.000 0.296 75 A C -1.718 175.864 177.584 -0.005 0.000 1.039 75 A CA -0.510 51.337 52.037 -0.317 0.000 0.698 75 A CB 1.648 20.447 19.000 -0.334 0.000 1.261 75 A HN 1.214 nan 8.150 nan 0.000 0.405 76 M N 3.523 123.107 119.600 -0.027 0.000 2.311 76 M HA 0.765 5.244 4.480 -0.002 0.000 0.325 76 M C -1.547 174.831 176.300 0.130 0.000 1.061 76 M CA -0.590 54.801 55.300 0.153 0.000 0.957 76 M CB 1.367 34.086 32.600 0.199 0.000 1.646 76 M HN 0.955 nan 8.290 nan 0.000 0.434 77 Y N 3.098 123.431 120.300 0.055 0.000 2.728 77 Y HA 0.850 5.399 4.550 -0.002 0.000 0.330 77 Y C -2.162 173.765 175.900 0.045 0.000 1.234 77 Y CA -1.255 56.777 58.100 -0.113 0.000 1.070 77 Y CB 1.036 39.350 38.460 -0.244 0.000 1.300 77 Y HN 0.743 nan 8.280 nan 0.000 0.467 78 Y N -1.726 118.643 120.300 0.115 0.000 2.677 78 Y HA 0.707 5.256 4.550 -0.002 0.000 0.334 78 Y C -2.162 173.722 175.900 -0.027 0.000 1.196 78 Y CA -2.420 55.659 58.100 -0.035 0.000 1.059 78 Y CB 0.741 39.235 38.460 0.057 0.000 1.315 78 Y HN 0.527 nan 8.280 nan 0.000 0.455 79 F N 1.393 121.621 119.950 0.463 0.000 2.385 79 F HA 0.710 5.235 4.527 -0.002 0.000 0.336 79 F C 0.730 176.721 175.800 0.318 0.000 1.100 79 F CA -0.199 57.986 58.000 0.308 0.000 1.116 79 F CB 1.905 41.039 39.000 0.223 0.000 1.166 79 F HN 0.711 nan 8.300 nan 0.000 0.511 80 T N -0.988 113.815 114.554 0.415 0.000 2.858 80 T HA 0.612 4.961 4.350 -0.002 0.000 0.285 80 T C -1.848 173.019 174.700 0.278 0.000 1.052 80 T CA -0.841 61.435 62.100 0.294 0.000 1.009 80 T CB 1.815 70.786 68.868 0.172 0.000 1.241 80 T HN 0.439 nan 8.240 nan 0.000 0.542 81 Y N 0.504 120.826 120.300 0.037 0.000 2.386 81 Y HA 0.464 5.012 4.550 -0.002 0.000 0.334 81 Y C -1.112 174.754 175.900 -0.055 0.000 1.002 81 Y CA -1.043 57.056 58.100 -0.001 0.000 1.068 81 Y CB 1.719 40.184 38.460 0.008 0.000 1.203 81 Y HN 0.872 nan 8.280 nan 0.000 0.443 82 D N 7.474 127.634 120.400 -0.400 0.000 2.233 82 D HA 0.259 4.898 4.640 -0.002 0.000 0.240 82 D C -1.990 174.077 176.300 -0.389 0.000 1.074 82 D CA -2.124 51.672 54.000 -0.341 0.000 0.838 82 D CB 2.651 43.280 40.800 -0.284 0.000 1.124 82 D HN 0.330 nan 8.370 nan 0.000 0.475 83 P HA -0.041 nan 4.420 nan 0.000 0.230 83 P C 0.786 178.179 177.300 0.155 0.000 1.158 83 P CA 0.598 63.682 63.100 -0.026 0.000 0.769 83 P CB 0.202 31.904 31.700 0.004 0.000 0.807 84 W N 0.542 121.789 121.300 -0.087 0.000 2.762 84 W HA 0.288 4.947 4.660 -0.001 0.000 0.265 84 W C 2.129 178.596 176.519 -0.086 0.000 1.263 84 W CA 0.122 57.431 57.345 -0.060 0.000 1.411 84 W CB -0.660 28.778 29.460 -0.037 0.000 1.065 84 W HN -0.005 nan 8.180 nan 0.000 0.609 85 I N -3.568 117.028 120.570 0.042 0.000 4.592 85 I HA 0.626 4.795 4.170 -0.002 0.000 0.329 85 I C 1.003 177.015 176.117 -0.175 0.000 1.309 85 I CA 0.618 61.898 61.300 -0.033 0.000 1.243 85 I CB 0.184 38.183 38.000 -0.001 0.000 1.241 85 I HN -0.034 nan 8.210 nan 0.000 0.434 86 G N 2.308 110.846 108.800 -0.436 0.000 2.428 86 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.202 86 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.202 86 G C -0.905 173.606 174.900 -0.648 0.000 1.247 86 G CA -0.600 44.068 45.100 -0.719 0.000 1.020 86 G HN 0.322 nan 8.290 nan 0.000 0.529 87 K N 0.047 120.309 120.400 -0.229 0.000 2.524 87 K HA 0.392 4.711 4.320 -0.002 0.000 0.279 87 K C 0.041 176.627 176.600 -0.023 0.000 0.993 87 K CA 0.565 56.873 56.287 0.034 0.000 1.030 87 K CB 0.154 32.713 32.500 0.098 0.000 0.891 87 K HN 0.438 nan 8.250 nan 0.000 0.488 88 L N 3.258 124.509 121.223 0.046 0.000 2.409 88 L HA 0.468 4.807 4.340 -0.002 0.000 0.262 88 L C -0.800 176.166 176.870 0.159 0.000 0.992 88 L CA -1.015 53.813 54.840 -0.020 0.000 0.817 88 L CB 1.673 43.596 42.059 -0.226 0.000 1.350 88 L HN 0.502 nan 8.230 nan 0.000 0.411 89 L N 2.062 123.340 121.223 0.091 0.000 2.264 89 L HA 0.427 4.766 4.340 -0.002 0.000 0.289 89 L C -1.475 175.388 176.870 -0.011 0.000 1.044 89 L CA -0.454 54.434 54.840 0.080 0.000 0.807 89 L CB 0.999 43.046 42.059 -0.020 0.000 1.192 89 L HN 0.539 nan 8.230 nan 0.000 0.425 90 Y N 5.726 125.925 120.300 -0.168 0.000 2.342 90 Y HA 0.379 4.928 4.550 -0.002 0.000 0.338 90 Y C -0.732 174.976 175.900 -0.320 0.000 0.965 90 Y CA -0.696 57.258 58.100 -0.244 0.000 1.159 90 Y CB 1.544 39.786 38.460 -0.363 0.000 1.157 90 Y HN 0.552 nan 8.280 nan 0.000 0.486 91 L N 6.112 126.965 121.223 -0.617 0.000 2.278 91 L HA 0.313 4.652 4.340 -0.002 0.000 0.287 91 L C 0.709 177.297 176.870 -0.470 0.000 1.072 91 L CA 0.326 54.907 54.840 -0.432 0.000 0.819 91 L CB 0.997 42.812 42.059 -0.406 0.000 1.176 91 L HN 0.810 nan 8.230 nan 0.000 0.435 92 E N 2.525 122.611 120.200 -0.191 0.000 2.057 92 E HA 0.075 4.424 4.350 -0.002 0.000 0.190 92 E C -0.463 176.167 176.600 0.050 0.000 0.969 92 E CA 1.006 57.436 56.400 0.049 0.000 0.812 92 E CB 0.364 30.211 29.700 0.245 0.000 0.777 92 E HN 0.706 nan 8.360 nan 0.000 0.455 93 D N -1.210 119.189 120.400 -0.003 0.000 2.732 93 D HA 0.357 4.996 4.640 -0.002 0.000 0.229 93 D C -1.651 174.530 176.300 -0.199 0.000 1.152 93 D CA -0.440 53.538 54.000 -0.036 0.000 0.854 93 D CB 1.281 42.123 40.800 0.071 0.000 1.590 93 D HN 0.097 nan 8.370 nan 0.000 0.468 94 F N 3.196 122.918 119.950 -0.380 0.000 2.630 94 F HA 0.541 5.067 4.527 -0.002 0.000 0.325 94 F C -2.065 173.570 175.800 -0.276 0.000 1.184 94 F CA -0.926 56.817 58.000 -0.429 0.000 1.011 94 F CB 1.049 39.895 39.000 -0.256 0.000 1.268 94 F HN 0.280 nan 8.300 nan 0.000 0.480 95 F N 6.244 125.952 119.950 -0.402 0.000 2.650 95 F HA 0.718 5.244 4.527 -0.002 0.000 0.310 95 F C -2.214 173.444 175.800 -0.237 0.000 1.112 95 F CA -0.600 57.180 58.000 -0.366 0.000 0.986 95 F CB 1.870 40.817 39.000 -0.089 0.000 1.285 95 F HN 0.120 nan 8.300 nan 0.000 0.440 96 V N 6.200 125.390 119.914 -1.206 0.000 2.623 96 V HA 0.358 4.477 4.120 -0.002 0.000 0.304 96 V C -0.065 175.362 176.094 -1.113 0.000 1.054 96 V CA -0.873 60.934 62.300 -0.822 0.000 0.882 96 V CB 1.991 33.445 31.823 -0.615 0.000 1.002 96 V HN 0.816 nan 8.190 nan 0.000 0.424 97 M N 2.926 122.226 119.600 -0.500 0.000 2.248 97 M HA 0.019 4.498 4.480 -0.002 0.000 0.343 97 M C 1.791 177.995 176.300 -0.161 0.000 1.243 97 M CA 0.516 55.718 55.300 -0.164 0.000 1.025 97 M CB 0.805 33.528 32.600 0.205 0.000 1.759 97 M HN 0.979 nan 8.290 nan 0.000 0.452 98 S N 1.388 117.012 115.700 -0.126 0.000 2.368 98 S HA -0.232 4.237 4.470 -0.002 0.000 0.226 98 S C 1.070 175.574 174.600 -0.161 0.000 1.044 98 S CA 2.098 60.213 58.200 -0.143 0.000 1.062 98 S CB -0.476 62.697 63.200 -0.045 0.000 0.931 98 S HN 0.799 nan 8.310 nan 0.000 0.440 99 D N 0.285 120.618 120.400 -0.112 0.000 2.411 99 D HA 0.003 4.642 4.640 -0.002 0.000 0.226 99 D C 0.337 176.347 176.300 -0.484 0.000 0.988 99 D CA 0.826 54.658 54.000 -0.279 0.000 0.938 99 D CB -0.238 40.379 40.800 -0.304 0.000 0.883 99 D HN 0.696 nan 8.370 nan 0.000 0.525 100 Y N -0.876 119.326 120.300 -0.163 0.000 2.641 100 Y HA 0.314 4.863 4.550 -0.002 0.000 0.248 100 Y C 0.581 176.244 175.900 -0.394 0.000 1.170 100 Y CA -0.553 57.467 58.100 -0.135 0.000 1.201 100 Y CB 0.402 38.835 38.460 -0.045 0.000 1.232 100 Y HN -0.294 nan 8.280 nan 0.000 0.537 101 R N -0.420 119.819 120.500 -0.434 0.000 2.543 101 R HA 0.522 4.861 4.340 -0.002 0.000 0.268 101 R C 1.165 177.049 176.300 -0.694 0.000 1.067 101 R CA 0.360 56.158 56.100 -0.503 0.000 1.142 101 R CB 0.453 30.485 30.300 -0.447 0.000 1.110 101 R HN 0.324 nan 8.270 nan 0.000 0.549 102 G N 0.335 108.850 108.800 -0.476 0.000 2.159 102 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.256 102 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.256 102 G C 0.390 175.151 174.900 -0.232 0.000 0.977 102 G CA 0.143 45.020 45.100 -0.372 0.000 0.652 102 G HN 0.627 nan 8.290 nan 0.000 0.531 103 F N 0.132 120.032 119.950 -0.083 0.000 2.704 103 F HA 0.395 4.921 4.527 -0.002 0.000 0.304 103 F C 2.033 177.850 175.800 0.028 0.000 1.094 103 F CA 0.288 58.276 58.000 -0.019 0.000 1.275 103 F CB 0.994 39.975 39.000 -0.031 0.000 1.073 103 F HN 0.634 nan 8.300 nan 0.000 0.586 104 G N 0.851 109.714 108.800 0.105 0.000 2.163 104 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.213 104 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.213 104 G C 0.890 175.820 174.900 0.051 0.000 0.991 104 G CA 0.204 45.390 45.100 0.143 0.000 0.653 104 G HN 0.334 nan 8.290 nan 0.000 0.518 105 I N 1.010 121.390 120.570 -0.317 0.000 2.226 105 I HA -0.049 4.120 4.170 -0.002 0.000 0.245 105 I C 2.958 179.025 176.117 -0.083 0.000 1.100 105 I CA 1.788 62.794 61.300 -0.489 0.000 1.374 105 I CB -0.540 37.065 38.000 -0.659 0.000 1.057 105 I HN 0.271 nan 8.210 nan 0.000 0.413 106 G N 0.139 108.884 108.800 -0.093 0.000 2.421 106 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.216 106 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.216 106 G C 1.765 176.865 174.900 0.333 0.000 1.171 106 G CA 0.903 46.044 45.100 0.067 0.000 0.775 106 G HN 0.343 nan 8.290 nan 0.000 0.543 107 S N 0.020 115.878 115.700 0.263 0.000 2.382 107 S HA -0.092 4.377 4.470 -0.002 0.000 0.228 107 S C 2.091 176.796 174.600 0.175 0.000 1.027 107 S CA 1.368 59.712 58.200 0.239 0.000 0.991 107 S CB -0.158 63.148 63.200 0.178 0.000 0.823 107 S HN 0.611 nan 8.310 nan 0.000 0.469 108 E N 0.658 120.977 120.200 0.197 0.000 2.107 108 E HA -0.047 4.302 4.350 -0.002 0.000 0.191 108 E C 1.935 178.614 176.600 0.132 0.000 0.982 108 E CA 0.650 57.162 56.400 0.187 0.000 0.809 108 E CB -0.091 29.796 29.700 0.311 0.000 0.756 108 E HN 0.458 nan 8.360 nan 0.000 0.459 109 I N 0.941 121.596 120.570 0.142 0.000 2.163 109 I HA -0.312 3.857 4.170 -0.002 0.000 0.243 109 I C 2.359 178.426 176.117 -0.083 0.000 1.085 109 I CA 0.992 62.319 61.300 0.045 0.000 1.347 109 I CB -0.190 37.858 38.000 0.080 0.000 1.044 109 I HN 0.220 nan 8.210 nan 0.000 0.408 110 L N 0.602 121.797 121.223 -0.047 0.000 2.191 110 L HA -0.230 4.109 4.340 -0.002 0.000 0.212 110 L C 2.588 179.414 176.870 -0.073 0.000 1.103 110 L CA 1.217 55.991 54.840 -0.111 0.000 0.769 110 L CB -0.460 41.604 42.059 0.008 0.000 0.908 110 L HN 0.266 nan 8.230 nan 0.000 0.438 111 K N 0.478 120.870 120.400 -0.013 0.000 2.025 111 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 111 K C 1.791 178.371 176.600 -0.033 0.000 1.049 111 K CA 1.869 58.150 56.287 -0.009 0.000 0.933 111 K CB 0.026 32.542 32.500 0.027 0.000 0.714 111 K HN 0.193 nan 8.250 nan 0.000 0.438 112 N N 0.696 119.378 118.700 -0.030 0.000 2.120 112 N HA -0.119 4.620 4.740 -0.002 0.000 0.188 112 N C 1.688 177.134 175.510 -0.107 0.000 1.024 112 N CA 1.236 54.262 53.050 -0.040 0.000 0.852 112 N CB -0.112 38.371 38.487 -0.007 0.000 1.003 112 N HN 0.147 nan 8.380 nan 0.000 0.424 113 L N -0.180 120.934 121.223 -0.182 0.000 2.083 113 L HA -0.119 4.220 4.340 -0.002 0.000 0.209 113 L C 2.084 178.821 176.870 -0.221 0.000 1.083 113 L CA 0.893 55.548 54.840 -0.310 0.000 0.752 113 L CB -0.364 41.461 42.059 -0.391 0.000 0.899 113 L HN 0.154 nan 8.230 nan 0.000 0.433 114 S N -0.696 114.919 115.700 -0.141 0.000 2.382 114 S HA -0.214 4.255 4.470 -0.002 0.000 0.228 114 S C 1.934 176.497 174.600 -0.063 0.000 1.027 114 S CA 1.159 59.306 58.200 -0.087 0.000 0.991 114 S CB -0.172 62.994 63.200 -0.057 0.000 0.823 114 S HN 0.450 nan 8.310 nan 0.000 0.469 115 Q N 0.353 120.119 119.800 -0.056 0.000 2.079 115 Q HA -0.050 4.289 4.340 -0.002 0.000 0.200 115 Q C 2.293 178.275 176.000 -0.030 0.000 0.974 115 Q CA 1.200 56.983 55.803 -0.033 0.000 0.840 115 Q CB -0.323 28.402 28.738 -0.021 0.000 0.898 115 Q HN 0.343 nan 8.270 nan 0.000 0.430 116 V N 1.012 120.893 119.914 -0.055 0.000 2.287 116 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 116 V C 2.259 178.368 176.094 0.025 0.000 1.053 116 V CA 1.960 64.245 62.300 -0.024 0.000 1.027 116 V CB -0.968 30.779 31.823 -0.127 0.000 0.646 116 V HN 0.421 nan 8.190 nan 0.000 0.447 117 A N -0.703 122.107 122.820 -0.017 0.000 1.902 117 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 117 A C 2.206 179.797 177.584 0.012 0.000 1.181 117 A CA 1.983 54.036 52.037 0.027 0.000 0.623 117 A CB -0.455 18.534 19.000 -0.018 0.000 0.818 117 A HN 0.408 nan 8.150 nan 0.000 0.443 118 M N -0.293 119.302 119.600 -0.007 0.000 2.175 118 M HA -0.094 4.385 4.480 -0.002 0.000 0.264 118 M C 2.060 178.353 176.300 -0.011 0.000 1.063 118 M CA 1.848 57.143 55.300 -0.009 0.000 1.119 118 M CB -1.126 31.467 32.600 -0.012 0.000 1.377 118 M HN 0.590 nan 8.290 nan 0.000 0.415 119 K N -0.287 120.107 120.400 -0.009 0.000 2.148 119 K HA -0.112 4.207 4.320 -0.002 0.000 0.204 119 K C 1.412 177.991 176.600 -0.035 0.000 1.050 119 K CA 1.257 57.535 56.287 -0.015 0.000 0.942 119 K CB 0.113 32.610 32.500 -0.005 0.000 0.724 119 K HN 0.368 nan 8.250 nan 0.000 0.446 120 C N 1.132 120.406 119.300 -0.043 0.000 2.697 120 C HA 0.335 4.794 4.460 -0.002 0.000 0.267 120 C C 0.051 174.984 174.990 -0.094 0.000 1.278 120 C CA -0.542 58.402 59.018 -0.125 0.000 1.708 120 C CB -1.047 26.542 27.740 -0.253 0.000 1.860 120 C HN 0.531 nan 8.230 nan 0.000 0.589 121 R N -1.085 119.389 120.500 -0.043 0.000 3.525 121 R HA -0.184 4.155 4.340 -0.002 0.000 0.276 121 R C -0.358 175.931 176.300 -0.018 0.000 1.116 121 R CA 0.404 56.487 56.100 -0.027 0.000 0.745 121 R CB -2.651 27.632 30.300 -0.029 0.000 1.185 121 R HN 0.535 nan 8.270 nan 0.000 0.454 122 C N 1.116 120.415 119.300 -0.002 0.000 2.585 122 C HA 0.132 4.591 4.460 -0.002 0.000 0.406 122 C C 2.221 177.210 174.990 -0.001 0.000 1.312 122 C CA 0.257 59.283 59.018 0.013 0.000 1.924 122 C CB 1.267 29.049 27.740 0.068 0.000 2.578 122 C HN 0.637 nan 8.230 nan 0.000 0.580 123 S N 1.351 117.041 115.700 -0.015 0.000 2.489 123 S HA 0.047 4.516 4.470 -0.002 0.000 0.228 123 S C 0.553 175.155 174.600 0.003 0.000 0.995 123 S CA 0.571 58.765 58.200 -0.009 0.000 0.934 123 S CB 0.005 63.196 63.200 -0.014 0.000 0.771 123 S HN 0.839 nan 8.310 nan 0.000 0.522 124 S N -0.460 115.234 115.700 -0.010 0.000 2.595 124 S HA 0.574 5.043 4.470 -0.002 0.000 0.270 124 S C -1.707 172.893 174.600 0.000 0.000 1.145 124 S CA -0.880 57.336 58.200 0.026 0.000 0.825 124 S CB 1.453 64.717 63.200 0.106 0.000 1.107 124 S HN 0.438 nan 8.310 nan 0.000 0.461 125 M N 3.476 123.127 119.600 0.084 0.000 2.181 125 M HA 0.506 4.985 4.480 -0.002 0.000 0.323 125 M C -1.439 174.999 176.300 0.231 0.000 1.004 125 M CA -0.295 55.052 55.300 0.078 0.000 0.941 125 M CB 0.954 33.579 32.600 0.042 0.000 1.579 125 M HN 0.857 nan 8.290 nan 0.000 0.427 126 H N 4.732 123.770 119.070 -0.053 0.000 2.533 126 H HA 0.777 5.332 4.556 -0.002 0.000 0.343 126 H C -1.373 173.740 175.328 -0.358 0.000 1.160 126 H CA -0.732 55.200 56.048 -0.193 0.000 1.218 126 H CB 1.580 31.330 29.762 -0.020 0.000 1.566 126 H HN 0.681 nan 8.280 nan 0.000 0.522 127 F N -0.723 119.016 119.950 -0.351 0.000 2.744 127 F HA 0.446 4.972 4.527 -0.001 0.000 0.311 127 F C -2.312 173.323 175.800 -0.274 0.000 1.144 127 F CA -1.230 56.456 58.000 -0.522 0.000 0.938 127 F CB 0.909 39.597 39.000 -0.520 0.000 1.292 127 F HN 0.223 nan 8.300 nan 0.000 0.444 128 L N 2.342 123.586 121.223 0.035 0.000 2.331 128 L HA 0.896 5.235 4.340 -0.002 0.000 0.275 128 L C -0.933 175.990 176.870 0.088 0.000 1.022 128 L CA -1.357 53.507 54.840 0.040 0.000 0.812 128 L CB 1.995 44.116 42.059 0.103 0.000 1.257 128 L HN 0.613 nan 8.230 nan 0.000 0.435 129 V N 1.492 121.428 119.914 0.037 0.000 2.668 129 V HA 0.410 4.529 4.120 -0.002 0.000 0.304 129 V C 0.087 176.138 176.094 -0.071 0.000 1.071 129 V CA -1.016 61.306 62.300 0.036 0.000 0.894 129 V CB 1.768 33.658 31.823 0.112 0.000 1.008 129 V HN 0.860 nan 8.190 nan 0.000 0.425 130 A N 3.048 125.755 122.820 -0.188 0.000 2.573 130 A HA 0.123 4.442 4.320 -0.002 0.000 0.250 130 A C 1.397 178.717 177.584 -0.440 0.000 1.049 130 A CA 0.700 52.501 52.037 -0.394 0.000 0.767 130 A CB -0.116 18.368 19.000 -0.861 0.000 0.965 130 A HN 1.155 nan 8.150 nan 0.000 0.514 131 E N 2.963 123.051 120.200 -0.187 0.000 2.333 131 E HA -0.221 4.128 4.350 -0.002 0.000 0.200 131 E C 1.115 177.719 176.600 0.008 0.000 1.010 131 E CA 1.568 57.938 56.400 -0.050 0.000 0.841 131 E CB -0.236 29.495 29.700 0.053 0.000 0.757 131 E HN 0.977 nan 8.360 nan 0.000 0.508 132 W N 1.055 122.411 121.300 0.093 0.000 2.942 132 W HA 0.198 4.857 4.660 -0.002 0.000 0.263 132 W C 0.527 177.109 176.519 0.105 0.000 1.296 132 W CA -0.359 57.035 57.345 0.081 0.000 1.504 132 W CB -0.778 28.719 29.460 0.062 0.000 1.096 132 W HN -0.104 nan 8.180 nan 0.000 0.639 133 N N 2.787 121.224 118.700 -0.439 0.000 3.027 133 N HA -0.090 4.649 4.740 -0.002 0.000 0.309 133 N C 1.166 176.681 175.510 0.009 0.000 1.222 133 N CA -0.017 52.854 53.050 -0.297 0.000 1.187 133 N CB 0.325 38.467 38.487 -0.575 0.000 1.458 133 N HN -0.038 nan 8.380 nan 0.000 0.535 134 E N 1.167 121.441 120.200 0.123 0.000 2.049 134 E HA -0.176 4.173 4.350 -0.002 0.000 0.198 134 E C -0.756 175.901 176.600 0.094 0.000 1.007 134 E CA 1.400 57.867 56.400 0.111 0.000 0.809 134 E CB -1.143 28.630 29.700 0.123 0.000 0.749 134 E HN 0.613 nan 8.360 nan 0.000 0.450 135 P HA -0.107 nan 4.420 nan 0.000 0.216 135 P C 1.547 178.860 177.300 0.022 0.000 1.157 135 P CA 1.699 64.830 63.100 0.051 0.000 0.880 135 P CB -0.038 31.690 31.700 0.047 0.000 0.791 136 S N -0.940 114.754 115.700 -0.010 0.000 2.368 136 S HA -0.099 4.370 4.470 -0.002 0.000 0.224 136 S C 1.897 176.575 174.600 0.130 0.000 1.029 136 S CA 0.886 59.037 58.200 -0.082 0.000 0.988 136 S CB -0.977 62.160 63.200 -0.107 0.000 0.838 136 S HN 0.011 nan 8.310 nan 0.000 0.462 137 I N 2.936 123.630 120.570 0.207 0.000 2.113 137 I HA -0.261 3.907 4.170 -0.002 0.000 0.242 137 I C 1.883 178.138 176.117 0.230 0.000 1.064 137 I CA 1.612 63.074 61.300 0.270 0.000 1.320 137 I CB -1.717 36.372 38.000 0.148 0.000 1.028 137 I HN 0.405 nan 8.210 nan 0.000 0.406 138 N N 0.112 118.898 118.700 0.144 0.000 2.188 138 N HA -0.205 4.534 4.740 -0.002 0.000 0.184 138 N C 1.953 177.518 175.510 0.092 0.000 1.018 138 N CA 0.869 53.981 53.050 0.103 0.000 0.858 138 N CB -0.309 38.223 38.487 0.076 0.000 0.989 138 N HN 0.220 nan 8.380 nan 0.000 0.426 139 F N 1.339 121.239 119.950 -0.083 0.000 2.091 139 F HA -0.268 4.257 4.527 -0.002 0.000 0.299 139 F C 1.684 177.418 175.800 -0.109 0.000 1.103 139 F CA 1.497 59.393 58.000 -0.175 0.000 1.228 139 F CB -0.439 38.336 39.000 -0.375 0.000 0.984 139 F HN 0.018 nan 8.300 nan 0.000 0.477 140 Y N 0.802 121.131 120.300 0.049 0.000 2.200 140 Y HA -0.137 4.413 4.550 -0.002 0.000 0.290 140 Y C 2.470 178.355 175.900 -0.025 0.000 1.137 140 Y CA 1.670 59.770 58.100 0.001 0.000 1.163 140 Y CB -0.944 37.672 38.460 0.261 0.000 0.988 140 Y HN 0.030 nan 8.280 nan 0.000 0.518 141 K N 0.036 120.539 120.400 0.171 0.000 2.097 141 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 141 K C 1.966 178.572 176.600 0.010 0.000 1.049 141 K CA 1.294 57.631 56.287 0.083 0.000 0.933 141 K CB -0.246 32.297 32.500 0.072 0.000 0.717 141 K HN 0.269 nan 8.250 nan 0.000 0.442 142 R N 0.500 120.975 120.500 -0.042 0.000 2.328 142 R HA -0.037 4.301 4.340 -0.002 0.000 0.207 142 R C 1.228 177.464 176.300 -0.107 0.000 1.056 142 R CA 0.698 56.752 56.100 -0.076 0.000 1.016 142 R CB 0.054 30.292 30.300 -0.102 0.000 0.872 142 R HN 0.106 nan 8.270 nan 0.000 0.471 143 R N -1.054 119.379 120.500 -0.113 0.000 2.543 143 R HA 0.155 4.494 4.340 -0.002 0.000 0.323 143 R C 0.521 176.807 176.300 -0.022 0.000 1.002 143 R CA 0.416 56.456 56.100 -0.101 0.000 1.106 143 R CB 1.442 31.629 30.300 -0.189 0.000 1.280 143 R HN 0.285 nan 8.270 nan 0.000 0.549 144 G N 0.443 109.243 108.800 -0.000 0.000 2.179 144 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.220 144 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.220 144 G C 0.197 175.116 174.900 0.032 0.000 0.990 144 G CA -0.142 44.966 45.100 0.013 0.000 0.646 144 G HN 0.433 nan 8.290 nan 0.000 0.517 145 A N 0.353 123.216 122.820 0.073 0.000 2.440 145 A HA 0.741 5.059 4.320 -0.002 0.000 0.251 145 A C 0.774 178.358 177.584 -0.001 0.000 1.089 145 A CA 1.061 53.140 52.037 0.069 0.000 0.779 145 A CB 0.435 19.570 19.000 0.224 0.000 1.022 145 A HN 1.996 nan 8.150 nan 0.000 0.492 146 S N 1.663 117.318 115.700 -0.075 0.000 2.570 146 S HA 0.489 4.958 4.470 -0.002 0.000 0.286 146 S C -0.863 173.654 174.600 -0.140 0.000 1.099 146 S CA -0.867 57.287 58.200 -0.077 0.000 0.913 146 S CB 1.569 64.734 63.200 -0.060 0.000 1.085 146 S HN 0.676 nan 8.310 nan 0.000 0.480 147 D N 0.794 121.132 120.400 -0.104 0.000 2.425 147 D HA 0.198 4.837 4.640 -0.002 0.000 0.247 147 D C -1.048 175.170 176.300 -0.137 0.000 1.147 147 D CA -0.020 53.906 54.000 -0.123 0.000 0.879 147 D CB 0.789 41.549 40.800 -0.067 0.000 1.179 147 D HN 0.483 nan 8.370 nan 0.000 0.456 148 L N 3.631 124.742 121.223 -0.187 0.000 2.301 148 L HA 0.149 4.488 4.340 -0.002 0.000 0.278 148 L C 0.846 177.647 176.870 -0.115 0.000 1.022 148 L CA -0.248 54.481 54.840 -0.184 0.000 0.854 148 L CB 0.991 42.850 42.059 -0.332 0.000 1.226 148 L HN 0.272 nan 8.230 nan 0.000 0.429 149 S N 0.496 116.166 115.700 -0.049 0.000 2.743 149 S HA -0.027 4.442 4.470 -0.002 0.000 0.230 149 S C 1.668 176.296 174.600 0.047 0.000 0.950 149 S CA 0.406 58.609 58.200 0.005 0.000 0.976 149 S CB -0.213 63.004 63.200 0.027 0.000 0.779 149 S HN 0.696 nan 8.310 nan 0.000 0.487 150 S N 1.875 117.574 115.700 -0.002 0.000 2.419 150 S HA -0.129 4.340 4.470 -0.002 0.000 0.235 150 S C 1.308 175.914 174.600 0.010 0.000 1.019 150 S CA 1.206 59.411 58.200 0.010 0.000 0.982 150 S CB -0.278 62.874 63.200 -0.079 0.000 0.789 150 S HN 0.784 nan 8.310 nan 0.000 0.490 151 E N 0.507 120.724 120.200 0.029 0.000 2.501 151 E HA 0.146 4.495 4.350 -0.002 0.000 0.200 151 E C -0.192 176.628 176.600 0.367 0.000 1.016 151 E CA -0.247 56.217 56.400 0.106 0.000 0.921 151 E CB 0.321 30.016 29.700 -0.009 0.000 1.034 151 E HN 0.349 nan 8.360 nan 0.000 0.468 152 E N 0.716 121.095 120.200 0.298 0.000 2.299 152 E HA 0.045 4.394 4.350 -0.002 0.000 0.272 152 E C 0.743 177.471 176.600 0.214 0.000 1.043 152 E CA 0.469 56.992 56.400 0.205 0.000 0.895 152 E CB 0.809 30.584 29.700 0.125 0.000 1.011 152 E HN 0.426 nan 8.360 nan 0.000 0.432 153 G N 4.120 112.981 108.800 0.102 0.000 2.157 153 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.239 153 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.239 153 G C -0.513 174.264 174.900 -0.206 0.000 0.982 153 G CA 0.044 45.098 45.100 -0.077 0.000 0.650 153 G HN 0.445 nan 8.290 nan 0.000 0.527 154 W N 0.182 121.503 121.300 0.035 0.000 2.666 154 W HA 0.808 5.468 4.660 0.000 0.000 0.334 154 W C 0.505 177.044 176.519 0.034 0.000 1.051 154 W CA -1.119 56.253 57.345 0.046 0.000 1.224 154 W CB 1.102 30.583 29.460 0.035 0.000 1.405 154 W HN 0.050 nan 8.180 nan 0.000 0.513 155 R N 2.232 122.900 120.500 0.280 0.000 2.393 155 R HA 0.523 4.862 4.340 -0.002 0.000 0.310 155 R C -0.946 175.417 176.300 0.106 0.000 0.968 155 R CA -1.272 54.895 56.100 0.112 0.000 0.867 155 R CB 1.501 31.834 30.300 0.056 0.000 1.124 155 R HN 0.347 nan 8.270 nan 0.000 0.450 156 L N 3.799 124.993 121.223 -0.049 0.000 2.319 156 L HA 0.407 4.746 4.340 -0.002 0.000 0.280 156 L C -1.330 175.423 176.870 -0.195 0.000 1.099 156 L CA 0.410 55.235 54.840 -0.025 0.000 0.828 156 L CB 0.152 42.197 42.059 -0.024 0.000 1.150 156 L HN 0.427 nan 8.230 nan 0.000 0.442 157 F N 4.233 124.207 119.950 0.040 0.000 2.579 157 F HA 0.670 5.196 4.527 -0.002 0.000 0.324 157 F C -0.207 175.602 175.800 0.016 0.000 1.058 157 F CA -0.532 57.483 58.000 0.024 0.000 0.944 157 F CB 1.845 40.857 39.000 0.020 0.000 1.245 157 F HN 0.489 nan 8.300 nan 0.000 0.477 158 K N 1.438 121.979 120.400 0.235 0.000 2.508 158 K HA 0.792 5.111 4.320 -0.002 0.000 0.260 158 K C -1.923 174.747 176.600 0.116 0.000 0.949 158 K CA -0.692 55.676 56.287 0.135 0.000 0.834 158 K CB 2.492 35.044 32.500 0.087 0.000 1.365 158 K HN 0.637 nan 8.250 nan 0.000 0.437 159 I N 2.748 123.371 120.570 0.089 0.000 2.476 159 I HA 0.193 4.362 4.170 -0.002 0.000 0.281 159 I C -0.854 175.346 176.117 0.139 0.000 1.040 159 I CA -0.896 60.455 61.300 0.084 0.000 1.094 159 I CB 1.667 39.697 38.000 0.050 0.000 1.219 159 I HN 0.649 nan 8.210 nan 0.000 0.450 160 D N 5.055 125.584 120.400 0.216 0.000 2.377 160 D HA 0.061 4.700 4.640 -0.002 0.000 0.245 160 D C 1.152 177.535 176.300 0.139 0.000 1.196 160 D CA -0.265 53.832 54.000 0.162 0.000 0.962 160 D CB 1.303 42.191 40.800 0.147 0.000 1.127 160 D HN 0.429 nan 8.370 nan 0.000 0.471 161 K N 0.730 121.165 120.400 0.057 0.000 2.097 161 K HA -0.303 4.016 4.320 -0.002 0.000 0.214 161 K C 1.602 178.193 176.600 -0.014 0.000 1.052 161 K CA 1.870 58.167 56.287 0.017 0.000 0.932 161 K CB 0.018 32.513 32.500 -0.009 0.000 0.716 161 K HN 0.475 nan 8.250 nan 0.000 0.455 162 E N -0.622 119.531 120.200 -0.079 0.000 2.065 162 E HA -0.251 4.098 4.350 -0.002 0.000 0.201 162 E C 1.910 178.369 176.600 -0.235 0.000 1.016 162 E CA 1.989 58.255 56.400 -0.223 0.000 0.818 162 E CB -0.217 29.228 29.700 -0.424 0.000 0.749 162 E HN 0.494 nan 8.360 nan 0.000 0.453 163 Y N 0.387 120.691 120.300 0.007 0.000 2.314 163 Y HA -0.078 4.472 4.550 -0.001 0.000 0.293 163 Y C 2.256 178.158 175.900 0.004 0.000 1.129 163 Y CA 0.704 58.808 58.100 0.007 0.000 1.201 163 Y CB -0.202 38.265 38.460 0.011 0.000 0.999 163 Y HN 0.066 nan 8.280 nan 0.000 0.541 164 L N -0.717 120.590 121.223 0.140 0.000 2.017 164 L HA -0.238 4.100 4.340 -0.002 0.000 0.208 164 L C 2.268 179.164 176.870 0.043 0.000 1.073 164 L CA 1.236 56.123 54.840 0.079 0.000 0.745 164 L CB -0.808 41.284 42.059 0.055 0.000 0.894 164 L HN 0.253 nan 8.230 nan 0.000 0.432 165 L N -0.288 120.946 121.223 0.018 0.000 2.043 165 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 165 L C 2.807 179.681 176.870 0.007 0.000 1.075 165 L CA 1.469 56.310 54.840 0.001 0.000 0.752 165 L CB -0.538 41.508 42.059 -0.021 0.000 0.891 165 L HN 0.275 nan 8.230 nan 0.000 0.432 166 K N -0.277 120.130 120.400 0.012 0.000 1.991 166 K HA -0.201 4.118 4.320 -0.002 0.000 0.212 166 K C 2.094 178.716 176.600 0.036 0.000 1.049 166 K CA 1.575 57.876 56.287 0.023 0.000 0.932 166 K CB -0.297 32.230 32.500 0.044 0.000 0.717 166 K HN 0.285 nan 8.250 nan 0.000 0.441 167 M N 0.462 120.095 119.600 0.054 0.000 2.202 167 M HA -0.156 4.323 4.480 -0.002 0.000 0.262 167 M C 2.385 178.700 176.300 0.026 0.000 1.063 167 M CA 1.440 56.765 55.300 0.042 0.000 1.097 167 M CB -0.372 32.256 32.600 0.046 0.000 1.382 167 M HN 0.232 nan 8.290 nan 0.000 0.413 168 A N 0.427 123.260 122.820 0.023 0.000 1.969 168 A HA 0.179 4.498 4.320 -0.002 0.000 0.218 168 A C 1.469 179.059 177.584 0.010 0.000 1.169 168 A CA 1.285 53.330 52.037 0.014 0.000 0.635 168 A CB -0.650 18.356 19.000 0.011 0.000 0.810 168 A HN 0.453 nan 8.150 nan 0.000 0.445 169 A N 0.000 122.826 122.820 0.009 0.000 2.254 169 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 169 A CA 0.000 52.041 52.037 0.006 0.000 0.836 169 A CB 0.000 19.002 19.000 0.003 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486