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 1ggz_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQVTEFK EAFSLFDKDG DGCITTRELG TVMRSLGQNP TEAELRDMMS DATA SEQUENCE EIDRDGNGTV DFPEFLGMMA RKMKDTDNEE EIREAFRVFD KDGNGFVSAA DATA SEQUENCE ELRHVMTRLG EKLSDEEVDE MIRAADTDGD GQVNYEEFVR VLVS 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.895 176.870 0.041 0.000 1.165 4 L CA 0.000 54.876 54.840 0.060 0.000 0.813 4 L CB 0.000 42.123 42.059 0.107 0.000 0.961 5 T N -3.225 111.345 114.554 0.027 0.000 2.828 5 T HA 0.191 4.543 4.350 0.002 0.000 0.290 5 T C 0.778 175.484 174.700 0.011 0.000 1.019 5 T CA -0.180 61.928 62.100 0.012 0.000 1.031 5 T CB 1.804 70.671 68.868 -0.003 0.000 1.001 5 T HN 0.730 nan 8.240 nan 0.000 0.531 6 E N 0.501 120.707 120.200 0.010 0.000 2.070 6 E HA -0.214 4.138 4.350 0.002 0.000 0.197 6 E C 1.970 178.567 176.600 -0.004 0.000 1.004 6 E CA 1.950 58.358 56.400 0.013 0.000 0.805 6 E CB -0.461 29.244 29.700 0.009 0.000 0.744 6 E HN 0.870 nan 8.360 nan 0.000 0.451 7 E N 0.415 120.600 120.200 -0.024 0.000 2.049 7 E HA -0.270 4.081 4.350 0.002 0.000 0.198 7 E C 2.095 178.629 176.600 -0.110 0.000 1.007 7 E CA 2.203 58.573 56.400 -0.051 0.000 0.809 7 E CB -0.296 29.374 29.700 -0.050 0.000 0.749 7 E HN 0.472 nan 8.360 nan 0.000 0.450 8 Q N -0.469 119.246 119.800 -0.142 0.000 2.050 8 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 8 Q C 2.381 178.187 176.000 -0.324 0.000 0.980 8 Q CA 1.671 57.269 55.803 -0.341 0.000 0.840 8 Q CB -0.109 28.498 28.738 -0.219 0.000 0.898 8 Q HN 0.214 nan 8.270 nan 0.000 0.424 9 V N 0.709 120.608 119.914 -0.025 0.000 2.392 9 V HA -0.274 3.847 4.120 0.002 0.000 0.249 9 V C 2.156 178.351 176.094 0.169 0.000 1.059 9 V CA 2.130 64.537 62.300 0.179 0.000 1.051 9 V CB -0.772 31.166 31.823 0.192 0.000 0.658 9 V HN 0.446 nan 8.190 nan 0.000 0.455 10 T N -0.649 113.926 114.554 0.035 0.000 2.737 10 T HA -0.195 4.156 4.350 0.002 0.000 0.265 10 T C 1.946 176.662 174.700 0.026 0.000 1.038 10 T CA 1.732 63.847 62.100 0.024 0.000 1.144 10 T CB -0.174 68.690 68.868 -0.008 0.000 0.866 10 T HN 0.512 nan 8.240 nan 0.000 0.434 11 E N 0.631 120.790 120.200 -0.067 0.000 2.077 11 E HA -0.095 4.257 4.350 0.002 0.000 0.193 11 E C 1.654 178.349 176.600 0.159 0.000 0.989 11 E CA 1.280 57.652 56.400 -0.047 0.000 0.800 11 E CB -0.414 29.156 29.700 -0.218 0.000 0.746 11 E HN 0.454 nan 8.360 nan 0.000 0.452 12 F N 0.864 120.983 119.950 0.282 0.000 2.186 12 F HA 0.067 4.597 4.527 0.004 0.000 0.299 12 F C 2.259 178.390 175.800 0.551 0.000 1.090 12 F CA 1.088 59.377 58.000 0.482 0.000 1.307 12 F CB -0.810 38.468 39.000 0.464 0.000 1.019 12 F HN 0.077 nan 8.300 nan 0.000 0.489 13 K N 0.695 121.384 120.400 0.480 0.000 2.057 13 K HA -0.199 4.123 4.320 0.002 0.000 0.207 13 K C 1.904 178.559 176.600 0.091 0.000 1.049 13 K CA 1.742 58.019 56.287 -0.018 0.000 0.931 13 K CB -0.112 32.232 32.500 -0.260 0.000 0.714 13 K HN 0.252 nan 8.250 nan 0.000 0.440 14 E N -0.046 120.234 120.200 0.134 0.000 2.058 14 E HA -0.216 4.135 4.350 0.002 0.000 0.194 14 E C 1.995 178.704 176.600 0.181 0.000 0.997 14 E CA 1.190 57.661 56.400 0.119 0.000 0.801 14 E CB -0.167 29.593 29.700 0.099 0.000 0.746 14 E HN 0.441 nan 8.360 nan 0.000 0.450 15 A N 1.032 124.038 122.820 0.310 0.000 1.883 15 A HA -0.213 4.108 4.320 0.002 0.000 0.217 15 A C 2.014 179.784 177.584 0.311 0.000 1.186 15 A CA 1.290 53.568 52.037 0.401 0.000 0.624 15 A CB -0.837 18.562 19.000 0.664 0.000 0.822 15 A HN 0.341 nan 8.150 nan 0.000 0.444 16 F N 2.010 121.901 119.950 -0.099 0.000 2.095 16 F HA -0.253 4.274 4.527 -0.001 0.000 0.298 16 F C 2.817 178.544 175.800 -0.122 0.000 1.104 16 F CA 2.244 59.937 58.000 -0.512 0.000 1.232 16 F CB -0.387 38.326 39.000 -0.479 0.000 0.987 16 F HN 0.336 nan 8.300 nan 0.000 0.475 17 S N 0.376 116.117 115.700 0.069 0.000 2.420 17 S HA -0.231 4.240 4.470 0.002 0.000 0.237 17 S C 1.988 176.551 174.600 -0.061 0.000 1.023 17 S CA 1.675 59.873 58.200 -0.002 0.000 0.991 17 S CB -1.165 62.054 63.200 0.030 0.000 0.792 17 S HN 0.529 nan 8.310 nan 0.000 0.488 18 L N -1.141 120.066 121.223 -0.026 0.000 2.240 18 L HA 0.168 4.510 4.340 0.002 0.000 0.211 18 L C 2.150 178.905 176.870 -0.191 0.000 1.106 18 L CA 0.929 55.710 54.840 -0.099 0.000 0.793 18 L CB -0.424 41.568 42.059 -0.112 0.000 0.927 18 L HN 0.271 nan 8.230 nan 0.000 0.446 19 F N -0.523 119.273 119.950 -0.258 0.000 2.387 19 F HA -0.048 4.482 4.527 0.004 0.000 0.294 19 F C 1.243 176.842 175.800 -0.334 0.000 1.093 19 F CA 0.277 58.112 58.000 -0.274 0.000 1.420 19 F CB 0.068 38.862 39.000 -0.343 0.000 1.086 19 F HN -0.030 nan 8.300 nan 0.000 0.531 20 D N 0.762 120.995 120.400 -0.279 0.000 2.558 20 D HA 0.041 4.682 4.640 0.002 0.000 0.221 20 D C 1.160 177.383 176.300 -0.127 0.000 1.143 20 D CA 0.129 53.964 54.000 -0.276 0.000 1.010 20 D CB 0.194 40.722 40.800 -0.453 0.000 1.068 20 D HN -0.140 nan 8.370 nan 0.000 0.511 21 K N 1.409 121.756 120.400 -0.088 0.000 2.103 21 K HA -0.136 4.185 4.320 0.002 0.000 0.207 21 K C 1.031 177.606 176.600 -0.042 0.000 1.048 21 K CA 1.084 57.334 56.287 -0.062 0.000 0.930 21 K CB -0.109 32.361 32.500 -0.051 0.000 0.716 21 K HN 0.526 nan 8.250 nan 0.000 0.444 22 D N -1.126 119.254 120.400 -0.033 0.000 2.339 22 D HA 0.070 4.712 4.640 0.002 0.000 0.217 22 D C 0.991 177.286 176.300 -0.008 0.000 1.050 22 D CA 0.580 54.570 54.000 -0.017 0.000 0.856 22 D CB -0.093 40.702 40.800 -0.009 0.000 0.922 22 D HN 0.194 nan 8.370 nan 0.000 0.518 23 G N 1.957 110.750 108.800 -0.012 0.000 2.168 23 G HA2 -0.341 3.620 3.960 0.002 0.000 0.257 23 G HA3 -0.341 3.620 3.960 0.002 0.000 0.257 23 G C 0.591 175.512 174.900 0.036 0.000 0.997 23 G CA 0.635 45.742 45.100 0.011 0.000 0.708 23 G HN 0.570 nan 8.290 nan 0.000 0.520 24 D N -0.461 119.962 120.400 0.038 0.000 2.340 24 D HA 0.347 4.988 4.640 0.002 0.000 0.220 24 D C 1.785 178.138 176.300 0.089 0.000 1.039 24 D CA 0.665 54.696 54.000 0.051 0.000 0.866 24 D CB -0.557 40.265 40.800 0.037 0.000 0.913 24 D HN 1.553 nan 8.370 nan 0.000 0.523 25 G N -0.331 108.559 108.800 0.150 0.000 2.176 25 G HA2 -0.236 3.726 3.960 0.002 0.000 0.232 25 G HA3 -0.236 3.726 3.960 0.002 0.000 0.232 25 G C 0.317 175.430 174.900 0.356 0.000 0.986 25 G CA 0.174 45.421 45.100 0.245 0.000 0.643 25 G HN 0.961 nan 8.290 nan 0.000 0.522 26 C N -0.698 118.748 119.300 0.244 0.000 2.994 26 C HA 0.862 5.323 4.460 0.002 0.000 0.305 26 C C 0.041 175.070 174.990 0.064 0.000 1.251 26 C CA -1.793 57.368 59.018 0.239 0.000 1.478 26 C CB 1.405 29.236 27.740 0.153 0.000 1.922 26 C HN 0.478 nan 8.230 nan 0.000 0.472 27 I N 3.405 123.992 120.570 0.027 0.000 2.321 27 I HA 0.435 4.606 4.170 0.002 0.000 0.291 27 I C 1.019 177.146 176.117 0.016 0.000 0.998 27 I CA 0.242 61.506 61.300 -0.060 0.000 1.227 27 I CB 1.871 39.797 38.000 -0.124 0.000 1.368 27 I HN 0.956 nan 8.210 nan 0.000 0.466 28 T N 0.246 114.809 114.554 0.015 0.000 2.912 28 T HA 0.204 4.555 4.350 0.002 0.000 0.280 28 T C 1.149 175.869 174.700 0.033 0.000 0.989 28 T CA -0.607 61.508 62.100 0.026 0.000 0.995 28 T CB 1.429 70.309 68.868 0.020 0.000 1.077 28 T HN 0.550 nan 8.240 nan 0.000 0.531 29 T N 0.898 115.470 114.554 0.031 0.000 2.759 29 T HA -0.110 4.241 4.350 0.002 0.000 0.269 29 T C 2.148 176.868 174.700 0.033 0.000 1.042 29 T CA 0.961 63.082 62.100 0.034 0.000 1.140 29 T CB -0.197 68.686 68.868 0.025 0.000 0.864 29 T HN 0.455 nan 8.240 nan 0.000 0.455 30 R N 1.133 121.648 120.500 0.024 0.000 2.092 30 R HA 0.005 4.347 4.340 0.002 0.000 0.231 30 R C 2.347 178.659 176.300 0.020 0.000 1.119 30 R CA 1.164 57.275 56.100 0.018 0.000 0.970 30 R CB -0.442 29.865 30.300 0.011 0.000 0.864 30 R HN 0.591 nan 8.270 nan 0.000 0.440 31 E N 0.581 120.794 120.200 0.023 0.000 2.106 31 E HA -0.159 4.192 4.350 0.002 0.000 0.192 31 E C 1.915 178.553 176.600 0.064 0.000 0.984 31 E CA 0.680 57.094 56.400 0.023 0.000 0.806 31 E CB -0.145 29.562 29.700 0.011 0.000 0.750 31 E HN 0.018 nan 8.360 nan 0.000 0.458 32 L N 0.669 121.954 121.223 0.104 0.000 2.083 32 L HA -0.057 4.284 4.340 0.002 0.000 0.209 32 L C 2.128 179.054 176.870 0.093 0.000 1.083 32 L CA 2.104 57.044 54.840 0.168 0.000 0.752 32 L CB -0.829 41.319 42.059 0.148 0.000 0.899 32 L HN 0.095 nan 8.230 nan 0.000 0.433 33 G N -1.796 107.036 108.800 0.054 0.000 2.446 33 G HA2 -0.269 3.692 3.960 0.002 0.000 0.217 33 G HA3 -0.269 3.692 3.960 0.002 0.000 0.217 33 G C 1.451 176.357 174.900 0.010 0.000 1.168 33 G CA 1.238 46.356 45.100 0.029 0.000 0.771 33 G HN 0.429 nan 8.290 nan 0.000 0.551 34 T N 0.709 115.263 114.554 0.000 0.000 2.708 34 T HA -0.099 4.253 4.350 0.002 0.000 0.266 34 T C 2.560 177.231 174.700 -0.050 0.000 1.037 34 T CA 1.212 63.298 62.100 -0.023 0.000 1.146 34 T CB -0.286 68.564 68.868 -0.029 0.000 0.865 34 T HN 0.053 nan 8.240 nan 0.000 0.435 35 V N 1.695 121.567 119.914 -0.071 0.000 2.255 35 V HA -0.215 3.906 4.120 0.002 0.000 0.247 35 V C 2.517 178.556 176.094 -0.091 0.000 1.051 35 V CA 1.799 64.005 62.300 -0.156 0.000 1.018 35 V CB -0.595 31.044 31.823 -0.306 0.000 0.641 35 V HN 0.497 nan 8.190 nan 0.000 0.445 36 M N -0.906 118.682 119.600 -0.021 0.000 2.117 36 M HA -0.182 4.300 4.480 0.002 0.000 0.262 36 M C 2.426 178.719 176.300 -0.011 0.000 1.065 36 M CA 1.810 57.111 55.300 0.002 0.000 1.114 36 M CB -0.513 32.107 32.600 0.033 0.000 1.361 36 M HN 0.211 nan 8.290 nan 0.000 0.408 37 R N 0.106 120.598 120.500 -0.014 0.000 2.115 37 R HA -0.095 4.247 4.340 0.002 0.000 0.230 37 R C 2.431 178.716 176.300 -0.025 0.000 1.111 37 R CA 1.755 57.847 56.100 -0.014 0.000 0.976 37 R CB -0.473 29.819 30.300 -0.012 0.000 0.870 37 R HN 0.463 nan 8.270 nan 0.000 0.445 38 S N 0.626 116.301 115.700 -0.041 0.000 2.474 38 S HA -0.038 4.434 4.470 0.002 0.000 0.235 38 S C 1.672 176.245 174.600 -0.044 0.000 0.997 38 S CA 0.765 58.936 58.200 -0.048 0.000 0.949 38 S CB -0.125 63.033 63.200 -0.070 0.000 0.766 38 S HN 0.258 nan 8.310 nan 0.000 0.517 39 L N 0.808 122.007 121.223 -0.040 0.000 2.628 39 L HA 0.387 4.728 4.340 0.002 0.000 0.229 39 L C 1.730 178.591 176.870 -0.014 0.000 1.137 39 L CA 0.247 55.069 54.840 -0.029 0.000 0.909 39 L CB -0.446 41.598 42.059 -0.025 0.000 1.137 39 L HN 0.553 nan 8.230 nan 0.000 0.470 40 G N -0.673 108.119 108.800 -0.013 0.000 2.143 40 G HA2 -0.216 3.745 3.960 0.002 0.000 0.249 40 G HA3 -0.216 3.745 3.960 0.002 0.000 0.249 40 G C 0.342 175.241 174.900 -0.002 0.000 0.981 40 G CA -0.106 44.990 45.100 -0.007 0.000 0.665 40 G HN 0.317 nan 8.290 nan 0.000 0.528 41 Q N -0.691 119.109 119.800 -0.001 0.000 2.166 41 Q HA 0.609 4.951 4.340 0.002 0.000 0.226 41 Q C -0.020 175.983 176.000 0.004 0.000 0.989 41 Q CA -0.630 55.176 55.803 0.005 0.000 0.966 41 Q CB 1.092 29.837 28.738 0.012 0.000 1.173 41 Q HN 0.248 nan 8.270 nan 0.000 0.509 42 N N 0.735 119.439 118.700 0.007 0.000 2.679 42 N HA 0.183 4.925 4.740 0.002 0.000 0.240 42 N C -2.665 172.850 175.510 0.009 0.000 1.537 42 N CA -0.756 52.297 53.050 0.006 0.000 0.793 42 N CB 0.525 39.014 38.487 0.004 0.000 1.391 42 N HN 0.278 nan 8.380 nan 0.000 0.524 43 P HA 0.224 nan 4.420 nan 0.000 0.274 43 P C 0.127 177.435 177.300 0.012 0.000 1.237 43 P CA -0.114 62.995 63.100 0.015 0.000 0.793 43 P CB 0.643 32.356 31.700 0.021 0.000 0.977 44 T N -2.669 111.892 114.554 0.011 0.000 2.828 44 T HA 0.077 4.429 4.350 0.002 0.000 0.290 44 T C 1.196 175.903 174.700 0.011 0.000 1.019 44 T CA -0.362 61.744 62.100 0.010 0.000 1.031 44 T CB 1.015 69.887 68.868 0.008 0.000 1.001 44 T HN 0.573 nan 8.240 nan 0.000 0.531 45 E N 0.649 120.855 120.200 0.010 0.000 2.077 45 E HA -0.126 4.225 4.350 0.002 0.000 0.193 45 E C 2.324 178.931 176.600 0.011 0.000 0.989 45 E CA 1.124 57.531 56.400 0.011 0.000 0.800 45 E CB -0.632 29.073 29.700 0.009 0.000 0.746 45 E HN 0.810 nan 8.360 nan 0.000 0.452 46 A N 0.957 123.782 122.820 0.009 0.000 1.908 46 A HA -0.254 4.068 4.320 0.002 0.000 0.218 46 A C 1.942 179.531 177.584 0.009 0.000 1.181 46 A CA 1.819 53.861 52.037 0.008 0.000 0.627 46 A CB -0.548 18.455 19.000 0.006 0.000 0.818 46 A HN 0.351 nan 8.150 nan 0.000 0.445 47 E N -0.328 119.878 120.200 0.010 0.000 2.072 47 E HA -0.126 4.226 4.350 0.002 0.000 0.191 47 E C 1.949 178.559 176.600 0.016 0.000 0.985 47 E CA 1.092 57.498 56.400 0.012 0.000 0.801 47 E CB -0.267 29.441 29.700 0.013 0.000 0.750 47 E HN 0.623 nan 8.360 nan 0.000 0.452 48 L N 0.704 121.939 121.223 0.020 0.000 2.083 48 L HA -0.189 4.152 4.340 0.002 0.000 0.209 48 L C 2.757 179.640 176.870 0.022 0.000 1.083 48 L CA 1.037 55.893 54.840 0.026 0.000 0.752 48 L CB -0.364 41.712 42.059 0.029 0.000 0.899 48 L HN 0.098 nan 8.230 nan 0.000 0.433 49 R N 0.233 120.743 120.500 0.016 0.000 2.081 49 R HA -0.182 4.159 4.340 0.002 0.000 0.235 49 R C 1.732 178.038 176.300 0.010 0.000 1.131 49 R CA 1.895 58.003 56.100 0.013 0.000 0.960 49 R CB -0.249 30.057 30.300 0.010 0.000 0.856 49 R HN 0.338 nan 8.270 nan 0.000 0.436 50 D N 0.435 120.840 120.400 0.008 0.000 2.117 50 D HA -0.166 4.476 4.640 0.002 0.000 0.197 50 D C 2.007 178.308 176.300 0.002 0.000 0.987 50 D CA 1.410 55.412 54.000 0.003 0.000 0.829 50 D CB -0.154 40.648 40.800 0.003 0.000 0.961 50 D HN 0.311 nan 8.370 nan 0.000 0.460 51 M N -0.478 119.127 119.600 0.007 0.000 2.099 51 M HA -0.107 4.375 4.480 0.002 0.000 0.262 51 M C 2.197 178.498 176.300 0.001 0.000 1.067 51 M CA 1.044 56.347 55.300 0.006 0.000 1.124 51 M CB -0.097 32.516 32.600 0.021 0.000 1.353 51 M HN -0.013 nan 8.290 nan 0.000 0.410 52 M N 0.037 119.643 119.600 0.010 0.000 2.132 52 M HA -0.130 4.352 4.480 0.002 0.000 0.263 52 M C 2.564 178.866 176.300 0.002 0.000 1.065 52 M CA 1.983 57.290 55.300 0.011 0.000 1.122 52 M CB -1.327 31.285 32.600 0.020 0.000 1.365 52 M HN 0.432 nan 8.290 nan 0.000 0.411 53 S N 0.298 115.998 115.700 0.001 0.000 2.400 53 S HA -0.171 4.300 4.470 0.002 0.000 0.232 53 S C 1.579 176.172 174.600 -0.012 0.000 1.025 53 S CA 1.350 59.548 58.200 -0.004 0.000 0.993 53 S CB -0.542 62.657 63.200 -0.003 0.000 0.808 53 S HN 0.562 nan 8.310 nan 0.000 0.478 54 E N 0.393 120.582 120.200 -0.018 0.000 2.274 54 E HA 0.084 4.435 4.350 0.002 0.000 0.194 54 E C 1.619 178.194 176.600 -0.041 0.000 0.996 54 E CA 1.063 57.445 56.400 -0.030 0.000 0.840 54 E CB -0.120 29.559 29.700 -0.034 0.000 0.772 54 E HN 0.684 nan 8.360 nan 0.000 0.491 55 I N 0.153 120.700 120.570 -0.038 0.000 3.939 55 I HA -0.004 4.167 4.170 0.002 0.000 0.313 55 I C 0.694 176.796 176.117 -0.025 0.000 1.274 55 I CA -0.147 61.123 61.300 -0.050 0.000 1.301 55 I CB 0.475 38.443 38.000 -0.053 0.000 1.105 55 I HN -0.151 nan 8.210 nan 0.000 0.427 56 D N 1.916 122.310 120.400 -0.009 0.000 2.498 56 D HA -0.008 4.633 4.640 0.002 0.000 0.229 56 D C 1.401 177.698 176.300 -0.005 0.000 1.188 56 D CA 0.109 54.112 54.000 0.004 0.000 1.028 56 D CB 0.552 41.358 40.800 0.011 0.000 1.087 56 D HN -0.081 nan 8.370 nan 0.000 0.510 57 R N 2.273 122.765 120.500 -0.012 0.000 2.091 57 R HA -0.151 4.191 4.340 0.002 0.000 0.238 57 R C 1.208 177.502 176.300 -0.011 0.000 1.136 57 R CA 2.059 58.148 56.100 -0.018 0.000 0.959 57 R CB -0.233 30.050 30.300 -0.028 0.000 0.856 57 R HN 0.462 nan 8.270 nan 0.000 0.437 58 D N -1.541 118.857 120.400 -0.004 0.000 2.340 58 D HA 0.088 4.729 4.640 0.002 0.000 0.220 58 D C 0.902 177.204 176.300 0.002 0.000 1.039 58 D CA 0.788 54.788 54.000 -0.001 0.000 0.866 58 D CB -0.261 40.541 40.800 0.002 0.000 0.913 58 D HN 0.388 nan 8.370 nan 0.000 0.523 59 G N 1.936 110.738 108.800 0.004 0.000 2.160 59 G HA2 -0.375 3.587 3.960 0.002 0.000 0.251 59 G HA3 -0.375 3.587 3.960 0.002 0.000 0.251 59 G C 0.741 175.647 174.900 0.009 0.000 1.008 59 G CA 0.541 45.644 45.100 0.005 0.000 0.724 59 G HN 0.583 nan 8.290 nan 0.000 0.514 60 N N 0.166 118.874 118.700 0.014 0.000 2.398 60 N HA 0.337 5.079 4.740 0.002 0.000 0.188 60 N C 1.732 177.254 175.510 0.020 0.000 1.122 60 N CA 1.131 54.191 53.050 0.017 0.000 0.866 60 N CB -0.167 38.333 38.487 0.021 0.000 0.970 60 N HN 1.627 nan 8.380 nan 0.000 0.462 61 G N -0.845 107.967 108.800 0.020 0.000 2.213 61 G HA2 -0.256 3.706 3.960 0.002 0.000 0.236 61 G HA3 -0.256 3.706 3.960 0.002 0.000 0.236 61 G C 0.139 175.056 174.900 0.029 0.000 0.991 61 G CA 0.568 45.681 45.100 0.021 0.000 0.629 61 G HN 0.886 nan 8.290 nan 0.000 0.517 62 T N -2.559 112.018 114.554 0.038 0.000 2.887 62 T HA 0.740 5.091 4.350 0.002 0.000 0.292 62 T C -0.764 173.980 174.700 0.073 0.000 1.087 62 T CA -0.342 61.790 62.100 0.053 0.000 1.009 62 T CB 2.836 71.739 68.868 0.058 0.000 1.203 62 T HN 0.878 nan 8.240 nan 0.000 0.518 63 V N 2.932 122.908 119.914 0.105 0.000 2.378 63 V HA 0.457 4.578 4.120 0.002 0.000 0.288 63 V C -0.382 175.883 176.094 0.285 0.000 1.016 63 V CA -0.734 61.660 62.300 0.157 0.000 0.840 63 V CB 0.984 32.901 31.823 0.156 0.000 0.994 63 V HN 1.115 nan 8.190 nan 0.000 0.431 64 D N 3.070 123.607 120.400 0.228 0.000 2.478 64 D HA 0.157 4.798 4.640 0.002 0.000 0.263 64 D C 0.963 177.332 176.300 0.114 0.000 1.153 64 D CA -0.756 53.390 54.000 0.243 0.000 1.038 64 D CB 0.754 41.626 40.800 0.121 0.000 1.120 64 D HN 0.245 nan 8.370 nan 0.000 0.564 65 F N 0.337 120.016 119.950 -0.450 0.000 2.146 65 F HA 0.087 4.615 4.527 0.002 0.000 0.298 65 F C -1.162 174.507 175.800 -0.217 0.000 1.096 65 F CA 0.511 58.050 58.000 -0.769 0.000 1.275 65 F CB -1.273 37.106 39.000 -1.034 0.000 1.008 65 F HN 0.249 nan 8.300 nan 0.000 0.480 66 P HA -0.182 nan 4.420 nan 0.000 0.215 66 P C 1.325 178.493 177.300 -0.220 0.000 1.153 66 P CA 2.162 65.097 63.100 -0.276 0.000 0.853 66 P CB -0.076 31.555 31.700 -0.115 0.000 0.788 67 E N -1.802 118.337 120.200 -0.103 0.000 2.106 67 E HA -0.180 4.171 4.350 0.002 0.000 0.192 67 E C 1.831 178.395 176.600 -0.059 0.000 0.984 67 E CA 0.799 57.164 56.400 -0.059 0.000 0.806 67 E CB -0.595 29.112 29.700 0.012 0.000 0.750 67 E HN 0.225 nan 8.360 nan 0.000 0.458 68 F N 1.044 120.886 119.950 -0.180 0.000 2.134 68 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 68 F C 2.098 177.700 175.800 -0.330 0.000 1.097 68 F CA 0.849 58.749 58.000 -0.167 0.000 1.264 68 F CB -0.010 39.046 39.000 0.094 0.000 1.001 68 F HN -0.018 nan 8.300 nan 0.000 0.479 69 L N 0.428 121.446 121.223 -0.341 0.000 2.083 69 L HA -0.012 4.330 4.340 0.002 0.000 0.209 69 L C 2.525 179.187 176.870 -0.346 0.000 1.083 69 L CA 2.044 56.626 54.840 -0.430 0.000 0.752 69 L CB -1.417 40.288 42.059 -0.591 0.000 0.899 69 L HN 0.212 nan 8.230 nan 0.000 0.433 70 G N -0.967 107.668 108.800 -0.276 0.000 2.418 70 G HA2 -0.306 3.656 3.960 0.002 0.000 0.217 70 G HA3 -0.306 3.656 3.960 0.002 0.000 0.217 70 G C 1.598 176.354 174.900 -0.240 0.000 1.158 70 G CA 0.902 45.879 45.100 -0.206 0.000 0.771 70 G HN 0.369 nan 8.290 nan 0.000 0.545 71 M N 0.040 119.459 119.600 -0.302 0.000 2.086 71 M HA -0.032 4.450 4.480 0.002 0.000 0.261 71 M C 2.389 178.445 176.300 -0.406 0.000 1.067 71 M CA 1.454 56.554 55.300 -0.333 0.000 1.116 71 M CB -0.417 31.945 32.600 -0.397 0.000 1.348 71 M HN 0.147 nan 8.290 nan 0.000 0.407 72 M N 0.247 119.491 119.600 -0.593 0.000 2.132 72 M HA -0.065 4.416 4.480 0.002 0.000 0.263 72 M C 2.442 178.494 176.300 -0.413 0.000 1.065 72 M CA 1.711 56.587 55.300 -0.708 0.000 1.122 72 M CB -1.891 29.803 32.600 -1.511 0.000 1.365 72 M HN 0.419 nan 8.290 nan 0.000 0.411 73 A N 0.311 122.958 122.820 -0.288 0.000 1.902 73 A HA -0.156 4.165 4.320 0.002 0.000 0.217 73 A C 2.375 179.897 177.584 -0.103 0.000 1.181 73 A CA 1.480 53.449 52.037 -0.114 0.000 0.623 73 A CB -0.575 18.378 19.000 -0.078 0.000 0.818 73 A HN 0.458 nan 8.150 nan 0.000 0.443 74 R N -0.512 119.908 120.500 -0.134 0.000 2.115 74 R HA -0.038 4.304 4.340 0.002 0.000 0.226 74 R C 2.124 178.368 176.300 -0.093 0.000 1.100 74 R CA 1.352 57.392 56.100 -0.100 0.000 0.980 74 R CB -0.184 30.052 30.300 -0.108 0.000 0.875 74 R HN 0.505 nan 8.270 nan 0.000 0.445 75 K N 0.320 120.644 120.400 -0.127 0.000 2.025 75 K HA -0.045 4.277 4.320 0.002 0.000 0.207 75 K C 2.111 178.679 176.600 -0.054 0.000 1.049 75 K CA 1.364 57.592 56.287 -0.099 0.000 0.933 75 K CB -0.020 32.399 32.500 -0.134 0.000 0.714 75 K HN 0.095 nan 8.250 nan 0.000 0.438 76 M N 0.700 120.275 119.600 -0.043 0.000 2.159 76 M HA -0.192 4.290 4.480 0.002 0.000 0.263 76 M C 2.219 178.523 176.300 0.007 0.000 1.063 76 M CA 1.432 56.739 55.300 0.013 0.000 1.110 76 M CB -0.164 32.474 32.600 0.063 0.000 1.374 76 M HN -0.060 nan 8.290 nan 0.000 0.411 77 K N 0.786 121.181 120.400 -0.010 0.000 2.057 77 K HA -0.145 4.177 4.320 0.002 0.000 0.206 77 K C 1.202 177.797 176.600 -0.008 0.000 1.050 77 K CA 1.737 58.020 56.287 -0.006 0.000 0.935 77 K CB -0.219 32.271 32.500 -0.016 0.000 0.715 77 K HN 0.149 nan 8.250 nan 0.000 0.439 78 D N -0.510 119.880 120.400 -0.018 0.000 2.117 78 D HA -0.117 4.524 4.640 0.002 0.000 0.197 78 D C 1.613 177.911 176.300 -0.002 0.000 0.987 78 D CA 1.657 55.648 54.000 -0.015 0.000 0.829 78 D CB -0.461 40.324 40.800 -0.026 0.000 0.961 78 D HN 0.254 nan 8.370 nan 0.000 0.460 79 T N 0.792 115.347 114.554 0.002 0.000 2.708 79 T HA -0.134 4.217 4.350 0.002 0.000 0.266 79 T C 1.239 175.952 174.700 0.021 0.000 1.037 79 T CA 1.332 63.440 62.100 0.014 0.000 1.146 79 T CB -0.287 68.592 68.868 0.018 0.000 0.865 79 T HN 0.095 nan 8.240 nan 0.000 0.435 80 D N 1.072 121.485 120.400 0.021 0.000 2.144 80 D HA -0.051 4.590 4.640 0.002 0.000 0.199 80 D C 2.146 178.463 176.300 0.028 0.000 0.984 80 D CA 0.766 54.782 54.000 0.026 0.000 0.834 80 D CB -0.423 40.391 40.800 0.024 0.000 0.955 80 D HN 0.228 nan 8.370 nan 0.000 0.465 81 N N 0.915 119.627 118.700 0.020 0.000 2.188 81 N HA -0.106 4.636 4.740 0.002 0.000 0.184 81 N C 1.642 177.172 175.510 0.035 0.000 1.018 81 N CA 0.634 53.696 53.050 0.021 0.000 0.858 81 N CB -0.147 38.343 38.487 0.005 0.000 0.989 81 N HN 0.413 nan 8.380 nan 0.000 0.426 82 E N 0.387 120.608 120.200 0.035 0.000 2.077 82 E HA -0.193 4.159 4.350 0.002 0.000 0.193 82 E C 1.636 178.284 176.600 0.081 0.000 0.989 82 E CA 0.910 57.344 56.400 0.056 0.000 0.800 82 E CB 0.011 29.739 29.700 0.046 0.000 0.746 82 E HN 0.288 nan 8.360 nan 0.000 0.452 83 E N 1.436 121.672 120.200 0.060 0.000 2.106 83 E HA -0.192 4.160 4.350 0.002 0.000 0.192 83 E C 1.650 178.292 176.600 0.070 0.000 0.984 83 E CA 1.332 57.766 56.400 0.056 0.000 0.806 83 E CB 0.018 29.741 29.700 0.038 0.000 0.750 83 E HN 0.231 nan 8.360 nan 0.000 0.458 84 E N -0.218 120.022 120.200 0.068 0.000 2.077 84 E HA -0.141 4.210 4.350 0.002 0.000 0.193 84 E C 2.149 178.820 176.600 0.118 0.000 0.989 84 E CA 1.286 57.732 56.400 0.077 0.000 0.800 84 E CB -0.138 29.598 29.700 0.060 0.000 0.746 84 E HN 0.372 nan 8.360 nan 0.000 0.452 85 I N 0.480 121.132 120.570 0.136 0.000 2.315 85 I HA -0.236 3.935 4.170 0.002 0.000 0.248 85 I C 2.685 179.002 176.117 0.333 0.000 1.117 85 I CA 0.795 62.229 61.300 0.224 0.000 1.404 85 I CB -0.163 37.934 38.000 0.162 0.000 1.071 85 I HN 0.030 nan 8.210 nan 0.000 0.419 86 R N 1.109 121.764 120.500 0.257 0.000 2.066 86 R HA -0.177 4.164 4.340 0.002 0.000 0.232 86 R C 2.113 178.479 176.300 0.111 0.000 1.131 86 R CA 1.620 57.825 56.100 0.175 0.000 0.955 86 R CB -0.077 30.234 30.300 0.019 0.000 0.851 86 R HN 0.400 nan 8.270 nan 0.000 0.432 87 E N -0.139 120.117 120.200 0.092 0.000 2.110 87 E HA -0.179 4.172 4.350 0.002 0.000 0.193 87 E C 1.939 178.591 176.600 0.087 0.000 0.988 87 E CA 1.124 57.565 56.400 0.068 0.000 0.804 87 E CB -0.104 29.633 29.700 0.061 0.000 0.745 87 E HN 0.419 nan 8.360 nan 0.000 0.458 88 A N 1.147 124.048 122.820 0.135 0.000 1.902 88 A HA -0.205 4.116 4.320 0.002 0.000 0.217 88 A C 1.990 179.534 177.584 -0.066 0.000 1.181 88 A CA 1.185 53.304 52.037 0.137 0.000 0.623 88 A CB -0.779 18.350 19.000 0.214 0.000 0.818 88 A HN 0.338 nan 8.150 nan 0.000 0.443 89 F N 0.747 120.487 119.950 -0.349 0.000 2.126 89 F HA -0.188 4.341 4.527 0.003 0.000 0.299 89 F C 2.433 178.051 175.800 -0.303 0.000 1.096 89 F CA 1.864 59.411 58.000 -0.756 0.000 1.255 89 F CB -0.085 38.596 39.000 -0.532 0.000 0.997 89 F HN 0.079 nan 8.300 nan 0.000 0.479 90 R N -0.096 120.326 120.500 -0.130 0.000 2.115 90 R HA -0.087 4.255 4.340 0.002 0.000 0.230 90 R C 2.239 178.468 176.300 -0.119 0.000 1.111 90 R CA 1.416 57.430 56.100 -0.145 0.000 0.976 90 R CB -1.062 29.210 30.300 -0.046 0.000 0.870 90 R HN 0.300 nan 8.270 nan 0.000 0.445 91 V N 0.609 120.511 119.914 -0.020 0.000 2.358 91 V HA -0.194 3.927 4.120 0.002 0.000 0.246 91 V C 2.042 178.182 176.094 0.077 0.000 1.047 91 V CA 1.477 63.808 62.300 0.052 0.000 1.035 91 V CB -0.544 31.359 31.823 0.134 0.000 0.658 91 V HN 0.055 nan 8.190 nan 0.000 0.452 92 F N 0.443 120.252 119.950 -0.234 0.000 2.171 92 F HA -0.054 4.475 4.527 0.003 0.000 0.300 92 F C 1.463 177.084 175.800 -0.297 0.000 1.090 92 F CA 0.980 58.841 58.000 -0.233 0.000 1.293 92 F CB -0.430 38.390 39.000 -0.300 0.000 1.013 92 F HN 0.201 nan 8.300 nan 0.000 0.486 93 D N 0.597 120.820 120.400 -0.295 0.000 2.551 93 D HA -0.003 4.639 4.640 0.002 0.000 0.223 93 D C 1.446 177.657 176.300 -0.148 0.000 1.144 93 D CA 0.144 53.956 54.000 -0.312 0.000 1.025 93 D CB -0.005 40.450 40.800 -0.575 0.000 1.085 93 D HN 0.140 nan 8.370 nan 0.000 0.506 94 K N 1.393 121.745 120.400 -0.080 0.000 2.103 94 K HA -0.176 4.146 4.320 0.002 0.000 0.207 94 K C 0.944 177.519 176.600 -0.042 0.000 1.048 94 K CA 1.550 57.809 56.287 -0.046 0.000 0.930 94 K CB 0.220 32.704 32.500 -0.026 0.000 0.716 94 K HN 0.324 nan 8.250 nan 0.000 0.444 95 D N -1.321 119.058 120.400 -0.035 0.000 2.328 95 D HA 0.044 4.685 4.640 0.002 0.000 0.221 95 D C 0.908 177.201 176.300 -0.011 0.000 1.072 95 D CA 0.662 54.651 54.000 -0.019 0.000 0.850 95 D CB 0.087 40.883 40.800 -0.007 0.000 0.922 95 D HN 0.334 nan 8.370 nan 0.000 0.516 96 G N 1.997 110.779 108.800 -0.030 0.000 2.168 96 G HA2 -0.401 3.560 3.960 0.002 0.000 0.257 96 G HA3 -0.401 3.560 3.960 0.002 0.000 0.257 96 G C 0.846 175.753 174.900 0.012 0.000 0.997 96 G CA 0.592 45.677 45.100 -0.025 0.000 0.708 96 G HN 0.591 nan 8.290 nan 0.000 0.520 97 N N 0.341 119.072 118.700 0.051 0.000 2.461 97 N HA 0.304 5.046 4.740 0.002 0.000 0.188 97 N C 1.683 177.299 175.510 0.177 0.000 1.134 97 N CA 1.118 54.247 53.050 0.131 0.000 0.878 97 N CB -0.304 38.287 38.487 0.174 0.000 0.972 97 N HN 1.642 nan 8.380 nan 0.000 0.456 98 G N -1.142 107.685 108.800 0.045 0.000 2.175 98 G HA2 -0.201 3.760 3.960 0.002 0.000 0.244 98 G HA3 -0.201 3.760 3.960 0.002 0.000 0.244 98 G C -0.438 174.229 174.900 -0.387 0.000 0.982 98 G CA 0.100 45.126 45.100 -0.123 0.000 0.641 98 G HN 0.318 nan 8.290 nan 0.000 0.527 99 F N -0.412 119.637 119.950 0.166 0.000 2.569 99 F HA 0.630 5.159 4.527 0.003 0.000 0.312 99 F C 0.167 175.994 175.800 0.045 0.000 1.109 99 F CA -1.128 56.987 58.000 0.191 0.000 0.919 99 F CB 2.350 41.425 39.000 0.127 0.000 1.211 99 F HN -0.022 nan 8.300 nan 0.000 0.446 100 V N 2.816 122.857 119.914 0.211 0.000 2.385 100 V HA 0.354 4.476 4.120 0.002 0.000 0.269 100 V C 0.085 176.282 176.094 0.172 0.000 1.043 100 V CA -0.614 61.746 62.300 0.100 0.000 0.906 100 V CB 0.961 32.844 31.823 0.100 0.000 0.995 100 V HN 0.856 nan 8.190 nan 0.000 0.467 101 S N 4.571 120.343 115.700 0.119 0.000 2.669 101 S HA 0.591 5.062 4.470 0.002 0.000 0.270 101 S C 1.395 176.048 174.600 0.088 0.000 1.225 101 S CA -0.009 58.252 58.200 0.101 0.000 0.991 101 S CB 1.696 64.935 63.200 0.065 0.000 0.987 101 S HN 0.918 nan 8.310 nan 0.000 0.552 102 A N 1.439 124.304 122.820 0.075 0.000 1.908 102 A HA 0.094 4.415 4.320 0.002 0.000 0.218 102 A C 2.386 180.000 177.584 0.049 0.000 1.181 102 A CA 1.964 54.040 52.037 0.065 0.000 0.627 102 A CB -1.733 17.298 19.000 0.052 0.000 0.818 102 A HN 1.357 nan 8.150 nan 0.000 0.445 103 A N -0.327 122.515 122.820 0.037 0.000 1.902 103 A HA -0.181 4.140 4.320 0.002 0.000 0.217 103 A C 1.920 179.526 177.584 0.036 0.000 1.181 103 A CA 1.690 53.744 52.037 0.028 0.000 0.623 103 A CB -0.553 18.453 19.000 0.010 0.000 0.818 103 A HN 0.643 nan 8.150 nan 0.000 0.443 104 E N -0.834 119.384 120.200 0.031 0.000 2.077 104 E HA -0.195 4.156 4.350 0.002 0.000 0.193 104 E C 1.936 178.533 176.600 -0.005 0.000 0.989 104 E CA 1.251 57.665 56.400 0.023 0.000 0.800 104 E CB -0.244 29.462 29.700 0.010 0.000 0.746 104 E HN 0.512 nan 8.360 nan 0.000 0.452 105 L N 1.240 122.473 121.223 0.017 0.000 2.056 105 L HA -0.141 4.200 4.340 0.002 0.000 0.207 105 L C 2.317 179.152 176.870 -0.057 0.000 1.078 105 L CA 1.699 56.531 54.840 -0.013 0.000 0.749 105 L CB -0.303 41.823 42.059 0.111 0.000 0.901 105 L HN -0.090 nan 8.230 nan 0.000 0.433 106 R N -1.750 118.750 120.500 -0.000 0.000 2.081 106 R HA -0.256 4.086 4.340 0.002 0.000 0.235 106 R C 2.471 178.753 176.300 -0.030 0.000 1.131 106 R CA 1.746 57.842 56.100 -0.006 0.000 0.960 106 R CB -0.400 29.913 30.300 0.022 0.000 0.856 106 R HN 0.610 nan 8.270 nan 0.000 0.436 107 H N -0.392 118.625 119.070 -0.088 0.000 2.357 107 H HA -0.070 4.487 4.556 0.002 0.000 0.301 107 H C 1.816 177.054 175.328 -0.149 0.000 1.082 107 H CA 1.788 57.777 56.048 -0.098 0.000 1.342 107 H CB -0.250 29.460 29.762 -0.086 0.000 1.389 107 H HN 0.086 nan 8.280 nan 0.000 0.511 108 V N 0.082 119.778 119.914 -0.364 0.000 2.667 108 V HA -0.168 3.953 4.120 0.002 0.000 0.252 108 V C 1.883 177.706 176.094 -0.452 0.000 1.065 108 V CA 1.451 63.440 62.300 -0.518 0.000 1.083 108 V CB -0.419 30.966 31.823 -0.729 0.000 0.692 108 V HN 0.456 nan 8.190 nan 0.000 0.468 109 M N 0.541 119.939 119.600 -0.338 0.000 2.213 109 M HA -0.110 4.371 4.480 0.002 0.000 0.263 109 M C 2.418 178.620 176.300 -0.163 0.000 1.062 109 M CA 2.293 57.477 55.300 -0.194 0.000 1.105 109 M CB -1.935 30.606 32.600 -0.099 0.000 1.385 109 M HN 0.719 nan 8.290 nan 0.000 0.417 110 T N -1.315 113.119 114.554 -0.201 0.000 2.788 110 T HA -0.132 4.219 4.350 0.002 0.000 0.268 110 T C 1.925 176.518 174.700 -0.178 0.000 1.044 110 T CA 0.921 62.922 62.100 -0.166 0.000 1.139 110 T CB -0.285 68.487 68.868 -0.160 0.000 0.867 110 T HN 0.346 nan 8.240 nan 0.000 0.454 111 R N 0.469 120.813 120.500 -0.261 0.000 2.148 111 R HA 0.132 4.473 4.340 0.002 0.000 0.227 111 R C 1.848 178.082 176.300 -0.111 0.000 1.103 111 R CA 0.625 56.611 56.100 -0.190 0.000 0.983 111 R CB -0.329 29.831 30.300 -0.234 0.000 0.874 111 R HN 0.400 nan 8.270 nan 0.000 0.451 112 L N -0.336 120.825 121.223 -0.103 0.000 2.591 112 L HA 0.154 4.496 4.340 0.002 0.000 0.228 112 L C 1.064 177.916 176.870 -0.029 0.000 1.133 112 L CA 0.883 55.698 54.840 -0.041 0.000 0.880 112 L CB -0.379 41.674 42.059 -0.010 0.000 1.033 112 L HN 0.424 nan 8.230 nan 0.000 0.450 113 G N 0.617 109.388 108.800 -0.047 0.000 2.141 113 G HA2 -0.229 3.733 3.960 0.002 0.000 0.231 113 G HA3 -0.229 3.733 3.960 0.002 0.000 0.231 113 G C 0.145 175.030 174.900 -0.026 0.000 0.984 113 G CA -0.276 44.806 45.100 -0.031 0.000 0.660 113 G HN 0.454 nan 8.290 nan 0.000 0.525 114 E N 0.486 120.666 120.200 -0.034 0.000 2.129 114 E HA 0.385 4.737 4.350 0.002 0.000 0.268 114 E C -0.314 176.268 176.600 -0.030 0.000 0.900 114 E CA -0.614 55.773 56.400 -0.022 0.000 0.755 114 E CB 1.216 30.910 29.700 -0.010 0.000 1.117 114 E HN 0.225 nan 8.360 nan 0.000 0.410 115 K N 4.004 124.392 120.400 -0.020 0.000 2.268 115 K HA 0.364 4.686 4.320 0.002 0.000 0.276 115 K C -0.521 176.074 176.600 -0.008 0.000 1.080 115 K CA -0.205 56.071 56.287 -0.018 0.000 0.910 115 K CB 0.675 33.167 32.500 -0.013 0.000 1.163 115 K HN 0.279 nan 8.250 nan 0.000 0.465 116 L N 1.643 122.862 121.223 -0.007 0.000 2.334 116 L HA 0.372 4.714 4.340 0.002 0.000 0.273 116 L C 0.657 177.530 176.870 0.005 0.000 1.013 116 L CA -0.905 53.936 54.840 0.002 0.000 0.816 116 L CB 1.842 43.905 42.059 0.007 0.000 1.278 116 L HN 0.582 nan 8.230 nan 0.000 0.431 117 S N -0.896 114.809 115.700 0.009 0.000 2.614 117 S HA 0.114 4.585 4.470 0.002 0.000 0.265 117 S C 0.447 175.055 174.600 0.014 0.000 1.303 117 S CA -0.650 57.556 58.200 0.010 0.000 1.000 117 S CB 1.164 64.370 63.200 0.010 0.000 0.935 117 S HN 0.601 nan 8.310 nan 0.000 0.551 118 D N 0.679 121.088 120.400 0.014 0.000 2.144 118 D HA -0.106 4.535 4.640 0.002 0.000 0.199 118 D C 1.756 178.068 176.300 0.019 0.000 0.984 118 D CA 1.598 55.608 54.000 0.017 0.000 0.834 118 D CB -0.316 40.493 40.800 0.015 0.000 0.955 118 D HN 0.881 nan 8.370 nan 0.000 0.465 119 E N 0.807 121.017 120.200 0.017 0.000 2.072 119 E HA -0.166 4.186 4.350 0.002 0.000 0.191 119 E C 1.754 178.366 176.600 0.021 0.000 0.985 119 E CA 0.977 57.388 56.400 0.018 0.000 0.801 119 E CB 0.121 29.830 29.700 0.014 0.000 0.750 119 E HN 0.255 nan 8.360 nan 0.000 0.452 120 E N -0.257 119.955 120.200 0.020 0.000 2.077 120 E HA -0.171 4.180 4.350 0.002 0.000 0.193 120 E C 2.148 178.767 176.600 0.032 0.000 0.989 120 E CA 1.342 57.756 56.400 0.023 0.000 0.800 120 E CB 0.100 29.812 29.700 0.019 0.000 0.746 120 E HN 0.153 nan 8.360 nan 0.000 0.452 121 V N 1.791 121.725 119.914 0.033 0.000 2.358 121 V HA -0.226 3.895 4.120 0.002 0.000 0.246 121 V C 1.571 177.695 176.094 0.051 0.000 1.047 121 V CA 1.867 64.194 62.300 0.045 0.000 1.035 121 V CB -0.393 31.454 31.823 0.039 0.000 0.658 121 V HN 0.200 nan 8.190 nan 0.000 0.452 122 D N -0.034 120.391 120.400 0.041 0.000 2.144 122 D HA -0.165 4.476 4.640 0.002 0.000 0.199 122 D C 2.199 178.525 176.300 0.042 0.000 0.984 122 D CA 1.201 55.226 54.000 0.042 0.000 0.834 122 D CB -0.171 40.648 40.800 0.032 0.000 0.955 122 D HN 0.557 nan 8.370 nan 0.000 0.465 123 E N -0.100 120.122 120.200 0.037 0.000 2.077 123 E HA -0.133 4.219 4.350 0.002 0.000 0.193 123 E C 2.190 178.816 176.600 0.043 0.000 0.989 123 E CA 0.750 57.171 56.400 0.034 0.000 0.800 123 E CB -0.084 29.632 29.700 0.027 0.000 0.746 123 E HN 0.291 nan 8.360 nan 0.000 0.452 124 M N 0.305 119.937 119.600 0.053 0.000 2.086 124 M HA -0.177 4.304 4.480 0.002 0.000 0.261 124 M C 2.221 178.571 176.300 0.082 0.000 1.067 124 M CA 1.096 56.436 55.300 0.067 0.000 1.116 124 M CB -0.164 32.486 32.600 0.083 0.000 1.348 124 M HN 0.126 nan 8.290 nan 0.000 0.407 125 I N 0.277 120.900 120.570 0.089 0.000 2.127 125 I HA -0.292 3.879 4.170 0.002 0.000 0.241 125 I C 2.437 178.602 176.117 0.080 0.000 1.075 125 I CA 1.822 63.183 61.300 0.101 0.000 1.334 125 I CB -1.191 36.866 38.000 0.094 0.000 1.040 125 I HN 0.357 nan 8.210 nan 0.000 0.405 126 R N 0.523 121.059 120.500 0.060 0.000 2.092 126 R HA -0.082 4.259 4.340 0.002 0.000 0.231 126 R C 2.329 178.655 176.300 0.044 0.000 1.119 126 R CA 1.362 57.491 56.100 0.048 0.000 0.970 126 R CB -0.366 29.955 30.300 0.036 0.000 0.864 126 R HN 0.364 nan 8.270 nan 0.000 0.440 127 A N 1.126 123.971 122.820 0.042 0.000 1.933 127 A HA -0.088 4.233 4.320 0.002 0.000 0.218 127 A C 2.197 179.802 177.584 0.035 0.000 1.175 127 A CA 1.795 53.851 52.037 0.032 0.000 0.628 127 A CB -0.317 18.700 19.000 0.027 0.000 0.814 127 A HN 0.388 nan 8.150 nan 0.000 0.444 128 A N -0.964 121.889 122.820 0.055 0.000 2.220 128 A HA 0.181 4.503 4.320 0.002 0.000 0.211 128 A C 0.845 178.472 177.584 0.071 0.000 1.176 128 A CA 0.707 52.779 52.037 0.059 0.000 0.834 128 A CB -0.147 18.909 19.000 0.093 0.000 0.868 128 A HN 0.347 nan 8.150 nan 0.000 0.488 129 D N 1.218 121.664 120.400 0.077 0.000 2.508 129 D HA 0.127 4.769 4.640 0.002 0.000 0.224 129 D C 1.211 177.547 176.300 0.060 0.000 1.171 129 D CA 0.726 54.777 54.000 0.084 0.000 1.006 129 D CB 0.181 41.031 40.800 0.085 0.000 1.073 129 D HN 0.273 nan 8.370 nan 0.000 0.513 130 T N -0.858 113.728 114.554 0.053 0.000 3.148 130 T HA -0.080 4.272 4.350 0.002 0.000 0.253 130 T C 0.834 175.556 174.700 0.037 0.000 1.134 130 T CA 0.255 62.376 62.100 0.035 0.000 1.051 130 T CB -0.002 68.879 68.868 0.020 0.000 0.959 130 T HN 0.321 nan 8.240 nan 0.000 0.525 131 D N 0.084 120.514 120.400 0.051 0.000 2.433 131 D HA 0.262 4.904 4.640 0.002 0.000 0.211 131 D C 1.534 177.858 176.300 0.039 0.000 1.114 131 D CA 0.169 54.197 54.000 0.047 0.000 0.837 131 D CB -0.569 40.267 40.800 0.061 0.000 0.984 131 D HN 0.395 nan 8.370 nan 0.000 0.505 132 G N 1.920 110.744 108.800 0.041 0.000 2.143 132 G HA2 -0.314 3.647 3.960 0.002 0.000 0.248 132 G HA3 -0.314 3.647 3.960 0.002 0.000 0.248 132 G C 0.569 175.482 174.900 0.022 0.000 0.991 132 G CA 0.548 45.665 45.100 0.030 0.000 0.689 132 G HN 0.545 nan 8.290 nan 0.000 0.522 133 D N -0.270 120.147 120.400 0.027 0.000 2.340 133 D HA 0.339 4.980 4.640 0.002 0.000 0.220 133 D C 1.841 178.139 176.300 -0.003 0.000 1.039 133 D CA 0.685 54.682 54.000 -0.005 0.000 0.866 133 D CB -0.618 40.160 40.800 -0.037 0.000 0.913 133 D HN 1.561 nan 8.370 nan 0.000 0.523 134 G N -0.277 108.541 108.800 0.030 0.000 2.179 134 G HA2 -0.275 3.687 3.960 0.002 0.000 0.260 134 G HA3 -0.275 3.687 3.960 0.002 0.000 0.260 134 G C 0.068 175.008 174.900 0.067 0.000 0.977 134 G CA 0.354 45.477 45.100 0.039 0.000 0.641 134 G HN 0.505 nan 8.290 nan 0.000 0.533 135 Q N -1.085 118.774 119.800 0.099 0.000 2.458 135 Q HA 0.655 4.997 4.340 0.002 0.000 0.282 135 Q C -0.827 175.330 176.000 0.262 0.000 1.106 135 Q CA -0.990 54.922 55.803 0.182 0.000 0.814 135 Q CB 2.934 31.792 28.738 0.200 0.000 1.425 135 Q HN 0.174 nan 8.270 nan 0.000 0.437 136 V N 2.461 122.564 119.914 0.315 0.000 2.350 136 V HA 0.197 4.319 4.120 0.002 0.000 0.276 136 V C 0.186 176.542 176.094 0.437 0.000 1.028 136 V CA -0.550 61.954 62.300 0.340 0.000 0.860 136 V CB 0.741 32.777 31.823 0.354 0.000 0.990 136 V HN 0.766 nan 8.190 nan 0.000 0.453 137 N N 3.271 122.167 118.700 0.327 0.000 2.413 137 N HA 0.137 4.879 4.740 0.002 0.000 0.266 137 N C 0.995 176.429 175.510 -0.126 0.000 1.238 137 N CA -0.610 52.520 53.050 0.134 0.000 0.972 137 N CB 1.068 39.604 38.487 0.081 0.000 1.210 137 N HN 0.471 nan 8.380 nan 0.000 0.547 138 Y N 0.744 120.581 120.300 -0.772 0.000 2.145 138 Y HA -0.215 4.336 4.550 0.002 0.000 0.286 138 Y C 2.368 177.985 175.900 -0.471 0.000 1.145 138 Y CA 2.381 59.715 58.100 -1.277 0.000 1.148 138 Y CB -0.500 37.240 38.460 -1.201 0.000 0.981 138 Y HN 0.848 nan 8.280 nan 0.000 0.507 139 E N -0.068 119.822 120.200 -0.517 0.000 2.150 139 E HA -0.182 4.170 4.350 0.002 0.000 0.193 139 E C 1.787 178.232 176.600 -0.258 0.000 0.985 139 E CA 1.865 57.989 56.400 -0.459 0.000 0.814 139 E CB -0.676 28.875 29.700 -0.248 0.000 0.752 139 E HN 0.641 nan 8.360 nan 0.000 0.466 140 E N -0.388 119.739 120.200 -0.121 0.000 2.077 140 E HA -0.135 4.216 4.350 0.002 0.000 0.193 140 E C 1.652 178.263 176.600 0.018 0.000 0.989 140 E CA 1.150 57.541 56.400 -0.015 0.000 0.800 140 E CB -0.289 29.456 29.700 0.074 0.000 0.746 140 E HN 0.352 nan 8.360 nan 0.000 0.452 141 F N 0.903 120.771 119.950 -0.137 0.000 2.113 141 F HA -0.194 4.335 4.527 0.003 0.000 0.297 141 F C 2.086 177.775 175.800 -0.184 0.000 1.103 141 F CA 0.961 58.909 58.000 -0.087 0.000 1.248 141 F CB -0.163 38.862 39.000 0.042 0.000 0.999 141 F HN -0.203 nan 8.300 nan 0.000 0.475 142 V N 1.192 121.004 119.914 -0.171 0.000 2.332 142 V HA -0.326 3.796 4.120 0.002 0.000 0.248 142 V C 2.480 178.435 176.094 -0.231 0.000 1.055 142 V CA 2.215 64.352 62.300 -0.271 0.000 1.038 142 V CB -0.732 30.838 31.823 -0.421 0.000 0.651 142 V HN 0.299 nan 8.190 nan 0.000 0.450 143 R N -0.402 119.985 120.500 -0.188 0.000 2.091 143 R HA -0.152 4.189 4.340 0.002 0.000 0.238 143 R C 2.219 178.435 176.300 -0.141 0.000 1.136 143 R CA 1.672 57.689 56.100 -0.138 0.000 0.959 143 R CB -0.664 29.578 30.300 -0.096 0.000 0.856 143 R HN 0.440 nan 8.270 nan 0.000 0.437 144 V N 1.110 120.924 119.914 -0.167 0.000 2.358 144 V HA -0.188 3.933 4.120 0.002 0.000 0.246 144 V C 2.017 177.982 176.094 -0.215 0.000 1.047 144 V CA 1.259 63.455 62.300 -0.173 0.000 1.035 144 V CB -0.376 31.337 31.823 -0.183 0.000 0.658 144 V HN 0.207 nan 8.190 nan 0.000 0.452 145 L N -0.500 120.530 121.223 -0.320 0.000 2.622 145 L HA 0.049 4.390 4.340 0.002 0.000 0.233 145 L C 1.740 178.503 176.870 -0.179 0.000 1.156 145 L CA 1.350 56.013 54.840 -0.295 0.000 0.866 145 L CB -0.073 41.740 42.059 -0.410 0.000 0.980 145 L HN 0.126 nan 8.230 nan 0.000 0.448 146 V N -2.263 117.560 119.914 -0.152 0.000 3.455 146 V HA 0.122 4.243 4.120 0.002 0.000 0.250 146 V C 1.457 177.499 176.094 -0.087 0.000 1.230 146 V CA 0.671 62.907 62.300 -0.108 0.000 1.105 146 V CB 0.282 32.043 31.823 -0.104 0.000 0.850 146 V HN 0.526 nan 8.190 nan 0.000 0.461 147 S N 0.000 115.646 115.700 -0.090 0.000 2.498 147 S HA 0.000 4.471 4.470 0.002 0.000 0.327 147 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 147 S CB 0.000 63.161 63.200 -0.064 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517