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 1b8d_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKSVITTTIS AADAAGRFPS SSDLESIQGN IQRAAARLEA AQKLSGNHEA DATA SEQUENCE VVKEAGDACF AKYSYLKNAG EAGDSPEKIN KCYRDIDHYM RLINYSLVVG DATA SEQUENCE GTGPVDEWGI AGSREVYRAL NLPGSAYIAA FTFTRDRLCV PRDMSSQAGV DATA SEQUENCE EFTSALDYVI NSLC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.219 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.197 55.300 -0.172 0.000 0.988 1 M CB 0.000 32.483 32.600 -0.196 0.000 1.302 2 K N 4.852 125.173 120.400 -0.132 0.000 2.453 2 K HA -0.100 nan 4.320 nan 0.000 0.280 2 K C -1.142 175.393 176.600 -0.109 0.000 1.045 2 K CA 0.863 57.086 56.287 -0.106 0.000 1.059 2 K CB 0.254 32.695 32.500 -0.099 0.000 0.901 2 K HN 0.456 8.618 8.250 -0.147 0.000 0.475 3 S N 1.360 117.009 115.700 -0.085 0.000 2.672 3 S HA 0.256 nan 4.470 nan 0.000 0.271 3 S C 0.117 174.683 174.600 -0.057 0.000 1.171 3 S CA -1.392 56.763 58.200 -0.075 0.000 0.817 3 S CB 2.636 65.795 63.200 -0.069 0.000 1.150 3 S HN -0.157 8.109 8.310 -0.073 0.000 0.478 4 V N 1.952 121.838 119.914 -0.047 0.000 2.295 4 V HA -0.303 nan 4.120 nan 0.000 0.246 4 V C 1.624 177.699 176.094 -0.031 0.000 1.049 4 V CA 4.290 66.568 62.300 -0.036 0.000 1.024 4 V CB -0.451 31.355 31.823 -0.029 0.000 0.648 4 V HN 0.718 8.880 8.190 -0.048 0.000 0.447 5 I N -2.136 118.415 120.570 -0.031 0.000 2.127 5 I HA -0.568 nan 4.170 nan 0.000 0.241 5 I C 1.624 177.723 176.117 -0.030 0.000 1.075 5 I CA 4.190 65.474 61.300 -0.027 0.000 1.334 5 I CB -0.154 37.831 38.000 -0.026 0.000 1.040 5 I HN -0.369 7.821 8.210 -0.034 0.000 0.405 6 T N -2.114 112.416 114.554 -0.039 0.000 2.867 6 T HA -0.261 nan 4.350 nan 0.000 0.268 6 T C 2.199 176.877 174.700 -0.037 0.000 1.057 6 T CA 4.488 66.564 62.100 -0.041 0.000 1.136 6 T CB -0.659 68.179 68.868 -0.051 0.000 0.874 6 T HN -0.011 8.202 8.240 -0.045 0.000 0.466 7 T N 4.660 119.191 114.554 -0.038 0.000 2.777 7 T HA -0.241 nan 4.350 nan 0.000 0.266 7 T C 1.818 176.502 174.700 -0.025 0.000 1.040 7 T CA 5.355 67.435 62.100 -0.033 0.000 1.141 7 T CB -0.641 68.206 68.868 -0.035 0.000 0.868 7 T HN 0.092 8.307 8.240 -0.042 0.000 0.444 8 T N 4.349 118.889 114.554 -0.023 0.000 2.777 8 T HA -0.169 nan 4.350 nan 0.000 0.266 8 T C 1.695 176.386 174.700 -0.016 0.000 1.040 8 T CA 4.839 66.930 62.100 -0.016 0.000 1.141 8 T CB -0.474 68.387 68.868 -0.012 0.000 0.868 8 T HN -0.206 8.019 8.240 -0.025 0.000 0.444 9 I N 0.647 121.205 120.570 -0.020 0.000 2.315 9 I HA -0.539 nan 4.170 nan 0.000 0.248 9 I C 1.380 177.480 176.117 -0.029 0.000 1.117 9 I CA 4.381 65.666 61.300 -0.024 0.000 1.404 9 I CB -0.167 37.818 38.000 -0.026 0.000 1.071 9 I HN 0.206 8.402 8.210 -0.022 0.000 0.419 10 S N 0.644 116.327 115.700 -0.029 0.000 2.382 10 S HA -0.355 nan 4.470 nan 0.000 0.228 10 S C 1.736 176.321 174.600 -0.026 0.000 1.027 10 S CA 4.426 62.609 58.200 -0.029 0.000 0.991 10 S CB -0.632 62.550 63.200 -0.029 0.000 0.823 10 S HN 0.143 8.330 8.310 -0.029 0.106 0.469 11 A N 0.532 123.339 122.820 -0.021 0.000 1.898 11 A HA -0.187 nan 4.320 nan 0.000 0.216 11 A C 1.727 179.301 177.584 -0.016 0.000 1.181 11 A CA 2.788 54.815 52.037 -0.016 0.000 0.620 11 A CB -0.861 18.132 19.000 -0.012 0.000 0.819 11 A HN -0.348 7.789 8.150 -0.021 0.000 0.442 12 A N -1.750 121.060 122.820 -0.017 0.000 1.898 12 A HA -0.320 nan 4.320 nan 0.000 0.216 12 A C 1.922 179.485 177.584 -0.035 0.000 1.181 12 A CA 2.960 54.986 52.037 -0.017 0.000 0.620 12 A CB -0.652 18.340 19.000 -0.013 0.000 0.819 12 A HN -0.227 7.913 8.150 -0.017 0.000 0.442 13 D N -0.676 119.697 120.400 -0.044 0.000 2.117 13 D HA -0.270 nan 4.640 nan 0.000 0.197 13 D C 2.633 178.907 176.300 -0.044 0.000 0.987 13 D CA 2.776 56.742 54.000 -0.056 0.000 0.829 13 D CB -0.155 40.613 40.800 -0.053 0.000 0.961 13 D HN 0.211 8.449 8.370 -0.039 0.109 0.460 14 A N -0.910 121.891 122.820 -0.031 0.000 2.019 14 A HA -0.125 nan 4.320 nan 0.000 0.219 14 A C 0.777 178.348 177.584 -0.021 0.000 1.164 14 A CA 2.552 54.575 52.037 -0.025 0.000 0.644 14 A CB -0.479 18.509 19.000 -0.019 0.000 0.805 14 A HN 0.019 8.151 8.150 -0.029 0.000 0.449 15 A N -3.973 118.835 122.820 -0.020 0.000 2.345 15 A HA 0.233 nan 4.320 nan 0.000 0.225 15 A C 0.279 177.853 177.584 -0.016 0.000 1.243 15 A CA -1.004 51.026 52.037 -0.012 0.000 0.875 15 A CB 0.218 19.215 19.000 -0.004 0.000 0.929 15 A HN -0.706 7.305 8.150 -0.021 0.127 0.502 16 G N -0.326 108.453 108.800 -0.034 0.000 2.305 16 G HA2 -0.392 nan 3.960 nan 0.000 0.287 16 G HA3 -0.392 nan 3.960 nan 0.000 0.287 16 G C -0.431 174.438 174.900 -0.051 0.000 1.036 16 G CA 0.655 45.723 45.100 -0.053 0.000 0.887 16 G HN -0.278 7.777 8.290 -0.039 0.212 0.505 17 R N -0.724 119.752 120.500 -0.040 0.000 2.668 17 R HA 0.173 nan 4.340 nan 0.000 0.279 17 R C -0.624 175.667 176.300 -0.016 0.000 0.976 17 R CA -1.429 54.682 56.100 0.018 0.000 0.978 17 R CB 1.589 31.917 30.300 0.047 0.000 1.133 17 R HN -0.204 7.930 8.270 -0.045 0.109 0.484 18 F N 1.989 121.936 119.950 -0.005 0.000 2.403 18 F HA 0.128 nan 4.527 nan 0.000 0.320 18 F C -1.499 174.297 175.800 -0.006 0.000 1.176 18 F CA -1.480 56.517 58.000 -0.005 0.000 1.206 18 F CB 0.001 38.998 39.000 -0.005 0.000 1.235 18 F HN 0.139 8.684 8.300 0.408 0.000 0.565 19 P HA -0.051 nan 4.420 nan 0.000 0.266 19 P C -1.909 175.455 177.300 0.107 0.000 1.195 19 P CA 0.368 63.532 63.100 0.106 0.000 0.768 19 P CB 0.274 32.026 31.700 0.086 0.000 0.838 20 S N 4.304 120.043 115.700 0.065 0.000 2.841 20 S HA 0.380 nan 4.470 nan 0.000 0.318 20 S C 0.882 175.498 174.600 0.027 0.000 1.127 20 S CA -1.563 56.664 58.200 0.045 0.000 0.883 20 S CB 3.225 66.450 63.200 0.042 0.000 1.271 20 S HN 0.308 8.991 8.310 0.050 -0.343 0.567 21 S N 1.046 116.755 115.700 0.017 0.000 2.369 21 S HA -0.391 nan 4.470 nan 0.000 0.225 21 S C 2.053 176.659 174.600 0.009 0.000 1.043 21 S CA 3.476 61.682 58.200 0.010 0.000 1.074 21 S CB -0.477 62.726 63.200 0.006 0.000 0.962 21 S HN 0.427 8.746 8.310 0.015 0.000 0.433 22 S N 1.144 116.849 115.700 0.009 0.000 2.419 22 S HA -0.255 nan 4.470 nan 0.000 0.233 22 S C 2.001 176.605 174.600 0.006 0.000 1.016 22 S CA 2.573 60.777 58.200 0.006 0.000 0.974 22 S CB -0.483 62.721 63.200 0.006 0.000 0.786 22 S HN 0.263 8.579 8.310 0.011 0.000 0.492 23 D N 3.334 123.740 120.400 0.011 0.000 2.123 23 D HA -0.141 nan 4.640 nan 0.000 0.200 23 D C 2.171 178.475 176.300 0.008 0.000 0.976 23 D CA 2.786 56.792 54.000 0.010 0.000 0.831 23 D CB -0.200 40.610 40.800 0.017 0.000 0.974 23 D HN -0.472 7.777 8.370 0.015 0.131 0.469 24 L N -0.889 120.340 121.223 0.011 0.000 2.093 24 L HA -0.326 nan 4.340 nan 0.000 0.208 24 L C 2.126 178.998 176.870 0.004 0.000 1.085 24 L CA 2.804 57.649 54.840 0.009 0.000 0.755 24 L CB -0.255 41.810 42.059 0.010 0.000 0.904 24 L HN -0.226 7.938 8.230 0.014 0.074 0.435 25 E N -0.579 119.623 120.200 0.003 0.000 2.106 25 E HA -0.364 nan 4.350 nan 0.000 0.192 25 E C 2.460 179.059 176.600 -0.001 0.000 0.984 25 E CA 3.095 59.496 56.400 0.001 0.000 0.806 25 E CB 0.021 29.722 29.700 0.001 0.000 0.750 25 E HN 0.283 8.646 8.360 0.005 0.000 0.458 26 S N -0.718 114.981 115.700 -0.002 0.000 2.382 26 S HA -0.225 nan 4.470 nan 0.000 0.228 26 S C 2.625 177.221 174.600 -0.007 0.000 1.027 26 S CA 3.022 61.219 58.200 -0.005 0.000 0.991 26 S CB -0.095 63.101 63.200 -0.007 0.000 0.823 26 S HN -0.293 8.017 8.310 -0.000 0.000 0.469 27 I N 1.512 122.079 120.570 -0.005 0.000 2.676 27 I HA -0.317 nan 4.170 nan 0.000 0.259 27 I C 0.893 177.007 176.117 -0.004 0.000 1.194 27 I CA 2.443 63.740 61.300 -0.006 0.000 1.473 27 I CB -0.540 37.458 38.000 -0.004 0.000 1.096 27 I HN -0.687 7.510 8.210 -0.003 0.012 0.443 28 Q N 0.397 120.195 119.800 -0.003 0.000 2.224 28 Q HA -0.206 nan 4.340 nan 0.000 0.203 28 Q C 2.124 178.122 176.000 -0.003 0.000 0.970 28 Q CA 2.657 58.459 55.803 -0.002 0.000 0.865 28 Q CB -1.000 27.737 28.738 -0.001 0.000 0.922 28 Q HN -0.412 7.708 8.270 -0.002 0.149 0.445 29 G N -1.024 107.773 108.800 -0.005 0.000 2.418 29 G HA2 -0.367 nan 3.960 nan 0.000 0.217 29 G HA3 -0.367 nan 3.960 nan 0.000 0.217 29 G C 1.206 176.101 174.900 -0.007 0.000 1.158 29 G CA 2.218 47.315 45.100 -0.006 0.000 0.771 29 G HN -0.123 8.016 8.290 -0.005 0.148 0.545 30 N N 1.929 120.624 118.700 -0.008 0.000 2.069 30 N HA -0.255 nan 4.740 nan 0.000 0.191 30 N C 2.250 177.758 175.510 -0.004 0.000 1.031 30 N CA 2.622 55.667 53.050 -0.008 0.000 0.852 30 N CB -0.355 38.126 38.487 -0.009 0.000 1.018 30 N HN -0.901 7.370 8.380 -0.009 0.104 0.423 31 I N 0.284 120.852 120.570 -0.003 0.000 2.151 31 I HA -0.555 nan 4.170 nan 0.000 0.243 31 I C 1.877 177.995 176.117 0.000 0.000 1.080 31 I CA 3.912 65.212 61.300 -0.001 0.000 1.339 31 I CB -0.156 37.844 38.000 -0.000 0.000 1.039 31 I HN -0.500 7.644 8.210 -0.003 0.064 0.409 32 Q N -2.728 117.072 119.800 -0.000 0.000 2.046 32 Q HA -0.244 nan 4.340 nan 0.000 0.200 32 Q C 2.715 178.717 176.000 0.002 0.000 0.975 32 Q CA 2.286 58.090 55.803 0.001 0.000 0.836 32 Q CB -0.127 28.611 28.738 0.000 0.000 0.896 32 Q HN -0.301 7.968 8.270 -0.001 0.000 0.428 33 R N -0.859 119.642 120.500 0.000 0.000 2.240 33 R HA -0.073 nan 4.340 nan 0.000 0.203 33 R C 1.597 177.900 176.300 0.004 0.000 1.011 33 R CA 0.551 56.652 56.100 0.002 0.000 1.007 33 R CB -0.217 30.081 30.300 -0.002 0.000 0.911 33 R HN -0.166 8.103 8.270 -0.002 0.000 0.468 34 A N -0.730 122.092 122.820 0.003 0.000 1.917 34 A HA -0.317 nan 4.320 nan 0.000 0.219 34 A C 1.367 178.957 177.584 0.011 0.000 1.182 34 A CA 3.257 55.298 52.037 0.006 0.000 0.633 34 A CB -1.082 17.921 19.000 0.005 0.000 0.819 34 A HN 0.177 8.327 8.150 0.001 0.000 0.448 35 A N -2.161 120.664 122.820 0.009 0.000 1.892 35 A HA -0.374 nan 4.320 nan 0.000 0.218 35 A C 1.828 179.419 177.584 0.013 0.000 1.188 35 A CA 3.022 55.066 52.037 0.010 0.000 0.631 35 A CB -1.009 17.996 19.000 0.008 0.000 0.822 35 A HN 0.280 8.427 8.150 0.007 0.007 0.447 36 A N -1.488 121.340 122.820 0.013 0.000 1.865 36 A HA -0.296 nan 4.320 nan 0.000 0.217 36 A C 2.204 179.803 177.584 0.026 0.000 1.191 36 A CA 3.041 55.088 52.037 0.018 0.000 0.623 36 A CB -0.801 18.209 19.000 0.018 0.000 0.826 36 A HN -0.475 7.681 8.150 0.011 0.000 0.444 37 R N -2.992 117.523 120.500 0.026 0.000 2.115 37 R HA -0.220 nan 4.340 nan 0.000 0.226 37 R C 2.434 178.758 176.300 0.040 0.000 1.100 37 R CA 2.808 58.930 56.100 0.037 0.000 0.980 37 R CB -0.360 29.957 30.300 0.028 0.000 0.875 37 R HN -0.581 7.700 8.270 0.019 0.000 0.445 38 L N -0.978 120.263 121.223 0.030 0.000 2.291 38 L HA -0.250 nan 4.340 nan 0.000 0.214 38 L C 2.055 178.941 176.870 0.027 0.000 1.120 38 L CA 2.793 57.653 54.840 0.032 0.000 0.799 38 L CB -0.745 41.330 42.059 0.026 0.000 0.925 38 L HN 0.579 8.823 8.230 0.024 0.000 0.446 39 E N 0.636 120.848 120.200 0.019 0.000 2.046 39 E HA -0.350 nan 4.350 nan 0.000 0.190 39 E C 1.815 178.413 176.600 -0.003 0.000 0.982 39 E CA 3.363 59.767 56.400 0.007 0.000 0.800 39 E CB -0.007 29.694 29.700 0.002 0.000 0.756 39 E HN -0.409 7.939 8.360 0.020 0.024 0.449 40 A N -0.979 121.846 122.820 0.008 0.000 1.908 40 A HA -0.269 nan 4.320 nan 0.000 0.218 40 A C 2.077 179.668 177.584 0.012 0.000 1.181 40 A CA 3.041 55.075 52.037 -0.006 0.000 0.627 40 A CB -0.913 18.135 19.000 0.080 0.000 0.818 40 A HN -0.506 7.657 8.150 0.023 0.000 0.445 41 A N -2.420 120.432 122.820 0.054 0.000 1.902 41 A HA -0.330 nan 4.320 nan 0.000 0.217 41 A C 2.004 179.619 177.584 0.052 0.000 1.181 41 A CA 2.965 55.046 52.037 0.072 0.000 0.623 41 A CB -0.760 18.290 19.000 0.082 0.000 0.818 41 A HN -0.040 8.143 8.150 0.056 0.000 0.443 42 Q N -1.359 118.463 119.800 0.036 0.000 2.084 42 Q HA -0.307 nan 4.340 nan 0.000 0.202 42 Q C 2.496 178.507 176.000 0.018 0.000 0.978 42 Q CA 3.309 59.131 55.803 0.032 0.000 0.844 42 Q CB -0.207 28.545 28.738 0.023 0.000 0.898 42 Q HN -0.349 7.940 8.270 0.032 0.000 0.426 43 K N -0.858 119.530 120.400 -0.019 0.000 2.057 43 K HA -0.301 nan 4.320 nan 0.000 0.207 43 K C 2.603 179.182 176.600 -0.036 0.000 1.049 43 K CA 2.315 58.571 56.287 -0.052 0.000 0.931 43 K CB -0.579 31.846 32.500 -0.126 0.000 0.714 43 K HN -0.096 8.138 8.250 -0.026 0.000 0.440 44 L N -0.696 120.508 121.223 -0.031 0.000 2.017 44 L HA -0.297 nan 4.340 nan 0.000 0.208 44 L C 1.430 178.381 176.870 0.134 0.000 1.073 44 L CA 2.580 57.445 54.840 0.043 0.000 0.745 44 L CB -0.271 41.844 42.059 0.093 0.000 0.894 44 L HN -0.334 7.869 8.230 -0.044 0.000 0.432 45 S N -2.369 113.400 115.700 0.115 0.000 2.399 45 S HA -0.296 nan 4.470 nan 0.000 0.231 45 S C 2.272 177.022 174.600 0.249 0.000 1.022 45 S CA 2.917 61.221 58.200 0.173 0.000 0.983 45 S CB -0.105 63.159 63.200 0.107 0.000 0.803 45 S HN -0.015 8.342 8.310 0.079 0.000 0.480 46 G N 0.434 109.311 108.800 0.128 0.000 2.464 46 G HA2 -0.055 nan 3.960 nan 0.000 0.217 46 G HA3 -0.055 nan 3.960 nan 0.000 0.217 46 G C 0.395 175.320 174.900 0.042 0.000 1.138 46 G CA 0.841 45.989 45.100 0.080 0.000 0.793 46 G HN -0.292 8.039 8.290 0.089 0.012 0.539 47 N N -0.065 118.664 118.700 0.049 0.000 2.291 47 N HA 0.325 nan 4.740 nan 0.000 0.244 47 N C 0.175 175.700 175.510 0.025 0.000 1.216 47 N CA -0.643 52.409 53.050 0.003 0.000 0.879 47 N CB 0.819 39.306 38.487 0.000 0.000 1.167 47 N HN -0.491 7.937 8.380 0.079 0.000 0.515 48 H N -0.121 118.982 119.070 0.055 0.000 2.387 48 H HA -0.306 nan 4.556 nan 0.000 0.299 48 H C 1.610 176.995 175.328 0.096 0.000 1.099 48 H CA 3.980 60.079 56.048 0.085 0.000 1.315 48 H CB -0.744 29.070 29.762 0.086 0.000 1.380 48 H HN -0.304 8.095 8.280 0.198 0.000 0.513 49 E N 0.758 120.718 120.200 -0.400 0.000 2.085 49 E HA -0.428 nan 4.350 nan 0.000 0.194 49 E C 1.758 178.354 176.600 -0.008 0.000 0.994 49 E CA 3.211 59.511 56.400 -0.167 0.000 0.801 49 E CB -0.732 28.823 29.700 -0.241 0.000 0.743 49 E HN 0.328 8.193 8.360 -0.825 0.000 0.453 50 A N -0.560 122.253 122.820 -0.012 0.000 1.873 50 A HA -0.146 nan 4.320 nan 0.000 0.215 50 A C 2.223 179.875 177.584 0.113 0.000 1.186 50 A CA 2.955 55.018 52.037 0.044 0.000 0.616 50 A CB -0.784 18.231 19.000 0.026 0.000 0.823 50 A HN -0.542 7.569 8.150 -0.065 0.000 0.442 51 V N -0.635 119.361 119.914 0.136 0.000 2.332 51 V HA -0.447 nan 4.120 nan 0.000 0.248 51 V C 2.088 178.330 176.094 0.246 0.000 1.055 51 V CA 4.614 67.037 62.300 0.205 0.000 1.038 51 V CB -0.797 31.160 31.823 0.223 0.000 0.651 51 V HN -0.315 7.938 8.190 0.104 0.000 0.450 52 V N -0.243 119.813 119.914 0.237 0.000 2.358 52 V HA -0.451 nan 4.120 nan 0.000 0.246 52 V C 1.767 178.033 176.094 0.287 0.000 1.047 52 V CA 4.528 66.983 62.300 0.257 0.000 1.035 52 V CB -1.093 30.894 31.823 0.274 0.000 0.658 52 V HN 0.413 8.733 8.190 0.218 0.000 0.452 53 K N -0.517 120.040 120.400 0.262 0.000 2.032 53 K HA -0.381 nan 4.320 nan 0.000 0.209 53 K C 1.671 178.423 176.600 0.254 0.000 1.048 53 K CA 3.040 59.503 56.287 0.293 0.000 0.927 53 K CB -0.640 31.933 32.500 0.122 0.000 0.712 53 K HN -0.171 8.197 8.250 0.196 0.000 0.441 54 E N -1.068 119.241 120.200 0.181 0.000 2.058 54 E HA -0.384 nan 4.350 nan 0.000 0.194 54 E C 2.364 178.922 176.600 -0.071 0.000 0.997 54 E CA 3.115 59.588 56.400 0.121 0.000 0.801 54 E CB -0.138 29.767 29.700 0.342 0.000 0.746 54 E HN -0.383 8.092 8.360 0.191 0.000 0.450 55 A N -1.064 121.818 122.820 0.104 0.000 1.902 55 A HA -0.216 nan 4.320 nan 0.000 0.217 55 A C 2.328 179.756 177.584 -0.260 0.000 1.181 55 A CA 3.035 55.077 52.037 0.008 0.000 0.623 55 A CB -0.763 18.331 19.000 0.157 0.000 0.818 55 A HN 0.068 8.352 8.150 0.223 0.000 0.443 56 G N -2.226 106.412 108.800 -0.269 0.000 2.402 56 G HA2 -0.362 nan 3.960 nan 0.000 0.216 56 G HA3 -0.362 nan 3.960 nan 0.000 0.216 56 G C 1.052 175.760 174.900 -0.319 0.000 1.162 56 G CA 1.966 46.642 45.100 -0.707 0.000 0.777 56 G HN 0.283 8.537 8.290 -0.060 0.000 0.539 57 D N 2.652 123.043 120.400 -0.014 0.000 2.117 57 D HA -0.281 nan 4.640 nan 0.000 0.197 57 D C 2.289 178.471 176.300 -0.197 0.000 0.987 57 D CA 3.284 57.300 54.000 0.027 0.000 0.829 57 D CB -0.496 40.305 40.800 0.002 0.000 0.961 57 D HN 0.203 8.617 8.370 0.073 0.000 0.460 58 A N -0.444 122.091 122.820 -0.476 0.000 1.902 58 A HA -0.265 nan 4.320 nan 0.000 0.217 58 A C 2.136 179.467 177.584 -0.422 0.000 1.181 58 A CA 3.161 54.819 52.037 -0.632 0.000 0.623 58 A CB -0.835 17.421 19.000 -1.241 0.000 0.818 58 A HN 0.184 7.933 8.150 -0.528 0.084 0.443 59 C N -0.836 118.196 119.300 -0.446 0.000 2.442 59 C HA -0.324 nan 4.460 nan 0.000 0.279 59 C C 1.854 176.571 174.990 -0.456 0.000 1.237 59 C CA 3.993 62.710 59.018 -0.502 0.000 1.722 59 C CB -1.757 25.536 27.740 -0.746 0.000 2.056 59 C HN -0.266 7.592 8.230 -0.472 0.088 0.469 60 F N -0.384 119.433 119.950 -0.222 0.000 2.293 60 F HA -0.284 nan 4.527 nan 0.000 0.300 60 F C 0.885 176.609 175.800 -0.127 0.000 1.086 60 F CA 3.288 61.200 58.000 -0.148 0.000 1.375 60 F CB -0.351 38.582 39.000 -0.112 0.000 1.045 60 F HN -0.305 7.781 8.300 -0.356 0.000 0.516 61 A N -1.973 120.836 122.820 -0.017 0.000 1.930 61 A HA -0.163 nan 4.320 nan 0.000 0.217 61 A C 0.861 178.380 177.584 -0.109 0.000 1.175 61 A CA 1.986 53.991 52.037 -0.054 0.000 0.627 61 A CB -0.197 18.744 19.000 -0.099 0.000 0.815 61 A HN 0.104 8.185 8.150 -0.076 0.024 0.443 62 K N -2.307 117.953 120.400 -0.234 0.000 2.116 62 K HA -0.165 nan 4.320 nan 0.000 0.203 62 K C 1.346 177.694 176.600 -0.419 0.000 1.052 62 K CA 1.997 58.041 56.287 -0.405 0.000 0.952 62 K CB 0.801 32.911 32.500 -0.650 0.000 0.729 62 K HN -0.654 7.428 8.250 -0.266 0.009 0.446 63 Y N -0.345 119.937 120.300 -0.030 0.000 2.836 63 Y HA 0.254 nan 4.550 nan 0.000 0.359 63 Y C -0.351 175.553 175.900 0.006 0.000 1.060 63 Y CA -3.209 54.914 58.100 0.039 0.000 1.161 63 Y CB -1.403 37.007 38.460 -0.083 0.000 1.225 63 Y HN -0.054 8.113 8.280 -0.188 0.000 0.621 64 S N 3.582 119.402 115.700 0.201 0.000 2.447 64 S HA -0.300 nan 4.470 nan 0.000 0.233 64 S C 1.184 175.865 174.600 0.136 0.000 1.006 64 S CA 2.713 61.002 58.200 0.149 0.000 0.957 64 S CB -0.112 63.151 63.200 0.106 0.000 0.773 64 S HN 0.183 8.604 8.310 0.185 0.000 0.507 65 Y N 1.291 121.663 120.300 0.120 0.000 2.403 65 Y HA -0.179 nan 4.550 nan 0.000 0.291 65 Y C 0.576 176.522 175.900 0.077 0.000 1.143 65 Y CA 0.662 58.809 58.100 0.079 0.000 1.257 65 Y CB -0.906 37.590 38.460 0.061 0.000 0.984 65 Y HN -0.236 8.268 8.280 0.441 0.041 0.550 66 L N -0.312 120.553 121.223 -0.597 0.000 2.265 66 L HA -0.385 nan 4.340 nan 0.000 0.215 66 L C 1.665 178.475 176.870 -0.100 0.000 1.117 66 L CA 2.343 56.917 54.840 -0.442 0.000 0.782 66 L CB -0.631 41.275 42.059 -0.255 0.000 0.914 66 L HN -0.242 7.543 8.230 -0.486 0.154 0.441 67 K N -3.334 117.044 120.400 -0.037 0.000 2.459 67 K HA -0.163 nan 4.320 nan 0.000 0.193 67 K C 0.255 176.844 176.600 -0.018 0.000 1.030 67 K CA 0.350 56.611 56.287 -0.043 0.000 1.026 67 K CB -0.340 32.123 32.500 -0.062 0.000 0.809 67 K HN -0.336 7.747 8.250 -0.019 0.156 0.504 68 N N 0.101 118.808 118.700 0.013 0.000 2.482 68 N HA -0.025 nan 4.740 nan 0.000 0.260 68 N C -0.819 174.706 175.510 0.025 0.000 1.236 68 N CA -0.091 52.982 53.050 0.037 0.000 0.938 68 N CB 0.612 39.153 38.487 0.088 0.000 1.128 68 N HN -0.520 7.674 8.380 0.010 0.192 0.448 69 A N 1.041 123.875 122.820 0.023 0.000 2.561 69 A HA -0.259 nan 4.320 nan 0.000 0.251 69 A C 0.803 178.403 177.584 0.027 0.000 1.062 69 A CA 1.553 53.601 52.037 0.018 0.000 0.761 69 A CB -1.221 17.788 19.000 0.015 0.000 0.986 69 A HN 0.314 8.478 8.150 0.024 0.000 0.510 70 G N 4.823 113.637 108.800 0.022 0.000 2.175 70 G HA2 -0.365 nan 3.960 nan 0.000 0.244 70 G HA3 -0.365 nan 3.960 nan 0.000 0.244 70 G C -0.515 174.405 174.900 0.032 0.000 0.982 70 G CA -0.323 44.794 45.100 0.028 0.000 0.641 70 G HN 0.468 9.077 8.290 0.014 -0.310 0.527 71 E N 0.399 120.614 120.200 0.025 0.000 2.302 71 E HA 0.268 nan 4.350 nan 0.000 0.255 71 E C -0.676 175.917 176.600 -0.012 0.000 1.099 71 E CA -1.865 54.542 56.400 0.011 0.000 0.929 71 E CB 1.227 30.919 29.700 -0.014 0.000 1.203 71 E HN -0.279 8.039 8.360 0.020 0.054 0.459 72 A N -0.930 121.865 122.820 -0.041 0.000 2.125 72 A HA -0.119 nan 4.320 nan 0.000 0.219 72 A C 0.657 178.250 177.584 0.015 0.000 1.156 72 A CA 1.902 53.923 52.037 -0.027 0.000 0.671 72 A CB -0.121 18.833 19.000 -0.075 0.000 0.794 72 A HN 0.420 8.525 8.150 -0.076 0.000 0.459 73 G N -4.254 104.563 108.800 0.028 0.000 3.993 73 G HA2 0.311 nan 3.960 nan 0.000 0.294 73 G HA3 0.311 nan 3.960 nan 0.000 0.294 73 G C -0.739 174.134 174.900 -0.046 0.000 1.043 73 G CA -0.836 44.293 45.100 0.047 0.000 0.839 73 G HN -0.389 7.770 8.290 -0.015 0.122 0.516 74 D N -1.580 118.804 120.400 -0.027 0.000 2.358 74 D HA -0.163 nan 4.640 nan 0.000 0.241 74 D C -0.844 175.433 176.300 -0.038 0.000 1.094 74 D CA 0.822 54.803 54.000 -0.032 0.000 0.907 74 D CB -0.457 40.337 40.800 -0.011 0.000 0.893 74 D HN -0.796 7.567 8.370 -0.011 0.000 0.528 75 S N -4.668 111.003 115.700 -0.049 0.000 2.567 75 S HA 0.337 nan 4.470 nan 0.000 0.270 75 S C -1.882 172.682 174.600 -0.061 0.000 1.152 75 S CA -2.802 55.370 58.200 -0.046 0.000 0.835 75 S CB 1.200 64.386 63.200 -0.023 0.000 1.115 75 S HN -1.051 7.130 8.310 -0.056 0.096 0.459 76 P HA -0.225 nan 4.420 nan 0.000 0.215 76 P C 1.389 178.664 177.300 -0.042 0.000 1.157 76 P CA 2.544 65.603 63.100 -0.068 0.000 0.874 76 P CB 0.164 31.828 31.700 -0.059 0.000 0.790 77 E N -2.991 117.196 120.200 -0.021 0.000 2.085 77 E HA -0.347 nan 4.350 nan 0.000 0.194 77 E C 2.293 178.906 176.600 0.021 0.000 0.994 77 E CA 3.448 59.848 56.400 0.001 0.000 0.801 77 E CB -0.324 29.379 29.700 0.005 0.000 0.743 77 E HN 0.464 8.811 8.360 -0.023 0.000 0.453 78 K N -1.586 118.824 120.400 0.016 0.000 2.026 78 K HA -0.263 nan 4.320 nan 0.000 0.208 78 K C 2.781 179.424 176.600 0.072 0.000 1.048 78 K CA 2.739 59.049 56.287 0.038 0.000 0.929 78 K CB -0.217 32.297 32.500 0.022 0.000 0.713 78 K HN -0.774 7.476 8.250 -0.000 0.000 0.439 79 I N -0.010 120.580 120.570 0.034 0.000 2.226 79 I HA -0.546 nan 4.170 nan 0.000 0.245 79 I C 1.829 178.091 176.117 0.242 0.000 1.100 79 I CA 3.981 65.327 61.300 0.076 0.000 1.374 79 I CB -0.415 37.471 38.000 -0.188 0.000 1.057 79 I HN 0.036 8.232 8.210 -0.023 0.000 0.413 80 N N -0.129 118.642 118.700 0.118 0.000 2.166 80 N HA -0.284 nan 4.740 nan 0.000 0.186 80 N C 2.362 177.962 175.510 0.151 0.000 1.019 80 N CA 3.096 56.215 53.050 0.116 0.000 0.856 80 N CB -0.668 37.834 38.487 0.025 0.000 0.993 80 N HN 0.040 8.447 8.380 0.045 0.000 0.426 81 K N 0.645 121.116 120.400 0.118 0.000 2.211 81 K HA -0.201 nan 4.320 nan 0.000 0.203 81 K C 2.110 178.783 176.600 0.120 0.000 1.050 81 K CA 3.198 59.550 56.287 0.108 0.000 0.945 81 K CB -0.244 32.314 32.500 0.097 0.000 0.732 81 K HN -0.177 8.048 8.250 0.098 0.084 0.451 82 C N 0.866 120.244 119.300 0.131 0.000 2.453 82 C HA -0.237 nan 4.460 nan 0.000 0.277 82 C C 2.005 176.991 174.990 -0.006 0.000 1.262 82 C CA 3.979 63.005 59.018 0.013 0.000 1.718 82 C CB -1.888 25.873 27.740 0.037 0.000 2.031 82 C HN -0.307 7.899 8.230 0.174 0.128 0.480 83 Y N -0.946 119.390 120.300 0.060 0.000 2.181 83 Y HA -0.424 nan 4.550 nan 0.000 0.288 83 Y C 2.058 177.981 175.900 0.038 0.000 1.146 83 Y CA 4.116 62.248 58.100 0.054 0.000 1.164 83 Y CB -0.588 37.906 38.460 0.056 0.000 0.982 83 Y HN -0.421 8.127 8.280 0.446 0.000 0.515 84 R N -0.607 119.988 120.500 0.158 0.000 2.091 84 R HA -0.484 nan 4.340 nan 0.000 0.238 84 R C 2.090 178.332 176.300 -0.098 0.000 1.136 84 R CA 3.675 59.760 56.100 -0.025 0.000 0.959 84 R CB -0.485 29.781 30.300 -0.057 0.000 0.856 84 R HN -0.026 8.363 8.270 0.198 0.000 0.437 85 D N -0.229 120.229 120.400 0.097 0.000 2.117 85 D HA -0.189 nan 4.640 nan 0.000 0.198 85 D C 2.558 179.131 176.300 0.455 0.000 0.982 85 D CA 3.533 57.717 54.000 0.305 0.000 0.828 85 D CB -0.456 40.612 40.800 0.447 0.000 0.967 85 D HN -0.165 8.076 8.370 0.114 0.197 0.464 86 I N -0.139 120.630 120.570 0.331 0.000 2.286 86 I HA -0.564 nan 4.170 nan 0.000 0.248 86 I C 1.541 177.896 176.117 0.396 0.000 1.115 86 I CA 4.116 65.657 61.300 0.402 0.000 1.392 86 I CB -0.106 37.974 38.000 0.133 0.000 1.065 86 I HN -0.356 7.888 8.210 0.181 0.075 0.418 87 D N 0.349 120.896 120.400 0.246 0.000 2.097 87 D HA -0.334 nan 4.640 nan 0.000 0.195 87 D C 2.185 178.599 176.300 0.190 0.000 0.989 87 D CA 3.536 57.650 54.000 0.189 0.000 0.827 87 D CB -0.113 40.747 40.800 0.099 0.000 0.966 87 D HN 0.070 8.471 8.370 0.190 0.083 0.456 88 H N 0.239 119.402 119.070 0.155 0.000 2.352 88 H HA -0.372 nan 4.556 nan 0.000 0.299 88 H C 2.804 178.153 175.328 0.035 0.000 1.097 88 H CA 3.001 59.080 56.048 0.051 0.000 1.311 88 H CB 0.367 30.139 29.762 0.018 0.000 1.377 88 H HN -0.139 8.129 8.280 0.102 0.073 0.504 89 Y N -0.606 119.867 120.300 0.287 0.000 2.200 89 Y HA -0.414 nan 4.550 nan 0.000 0.290 89 Y C 2.288 178.221 175.900 0.055 0.000 1.137 89 Y CA 3.909 62.107 58.100 0.163 0.000 1.163 89 Y CB -0.139 38.452 38.460 0.219 0.000 0.988 89 Y HN 0.004 8.611 8.280 0.546 0.000 0.518 90 M N -1.753 118.014 119.600 0.279 0.000 2.159 90 M HA -0.372 nan 4.480 nan 0.000 0.263 90 M C 2.363 178.684 176.300 0.035 0.000 1.063 90 M CA 1.377 56.784 55.300 0.178 0.000 1.110 90 M CB -1.258 31.485 32.600 0.238 0.000 1.374 90 M HN 0.205 8.715 8.290 0.367 0.000 0.411 91 R N 0.277 120.744 120.500 -0.055 0.000 2.075 91 R HA -0.226 nan 4.340 nan 0.000 0.232 91 R C 2.540 178.494 176.300 -0.577 0.000 1.126 91 R CA 3.639 59.542 56.100 -0.329 0.000 0.963 91 R CB -0.104 30.022 30.300 -0.289 0.000 0.858 91 R HN 0.111 8.311 8.270 0.039 0.093 0.435 92 L N -1.258 119.811 121.223 -0.256 0.000 2.141 92 L HA -0.297 nan 4.340 nan 0.000 0.209 92 L C 2.310 179.175 176.870 -0.009 0.000 1.094 92 L CA 2.921 57.706 54.840 -0.091 0.000 0.763 92 L CB -0.162 41.942 42.059 0.074 0.000 0.908 92 L HN -0.027 8.069 8.230 -0.096 0.076 0.437 93 I N -0.630 119.938 120.570 -0.002 0.000 2.252 93 I HA -0.618 nan 4.170 nan 0.000 0.245 93 I C 1.529 177.679 176.117 0.054 0.000 1.102 93 I CA 4.404 65.721 61.300 0.028 0.000 1.385 93 I CB -0.363 37.648 38.000 0.018 0.000 1.064 93 I HN 0.295 8.408 8.210 0.003 0.099 0.414 94 N N 0.721 119.434 118.700 0.021 0.000 2.069 94 N HA -0.383 nan 4.740 nan 0.000 0.191 94 N C 2.198 177.800 175.510 0.154 0.000 1.031 94 N CA 3.981 57.067 53.050 0.059 0.000 0.852 94 N CB 0.067 38.543 38.487 -0.019 0.000 1.018 94 N HN -0.292 8.069 8.380 -0.031 0.000 0.423 95 Y N -0.968 119.372 120.300 0.066 0.000 2.165 95 Y HA -0.255 nan 4.550 nan 0.000 0.286 95 Y C 2.775 178.670 175.900 -0.008 0.000 1.155 95 Y CA 1.403 59.531 58.100 0.046 0.000 1.164 95 Y CB -0.926 37.583 38.460 0.081 0.000 0.978 95 Y HN 0.069 8.221 8.280 -0.113 0.060 0.513 96 S N 0.202 115.989 115.700 0.144 0.000 2.382 96 S HA -0.305 nan 4.470 nan 0.000 0.228 96 S C 2.043 176.650 174.600 0.012 0.000 1.027 96 S CA 4.313 62.527 58.200 0.022 0.000 0.991 96 S CB -0.410 62.775 63.200 -0.026 0.000 0.823 96 S HN 0.141 8.362 8.310 0.151 0.179 0.469 97 L N 0.408 121.661 121.223 0.050 0.000 2.109 97 L HA -0.294 nan 4.340 nan 0.000 0.207 97 L C 1.557 178.455 176.870 0.046 0.000 1.086 97 L CA 3.324 58.194 54.840 0.049 0.000 0.760 97 L CB -0.243 41.867 42.059 0.085 0.000 0.910 97 L HN 0.057 8.249 8.230 0.077 0.084 0.437 98 V N 0.060 120.017 119.914 0.072 0.000 2.358 98 V HA -0.395 nan 4.120 nan 0.000 0.246 98 V C 2.467 178.575 176.094 0.022 0.000 1.047 98 V CA 4.510 66.846 62.300 0.059 0.000 1.035 98 V CB -0.753 31.125 31.823 0.092 0.000 0.658 98 V HN -0.127 8.052 8.190 0.106 0.074 0.452 99 V N -2.788 117.131 119.914 0.008 0.000 2.809 99 V HA -0.175 nan 4.120 nan 0.000 0.256 99 V C 0.833 176.904 176.094 -0.038 0.000 1.080 99 V CA 1.993 64.275 62.300 -0.030 0.000 1.102 99 V CB -0.555 31.229 31.823 -0.064 0.000 0.705 99 V HN 0.265 8.474 8.190 0.031 0.000 0.475 100 G N -0.742 108.038 108.800 -0.032 0.000 2.160 100 G HA2 -0.278 nan 3.960 nan 0.000 0.244 100 G HA3 -0.278 nan 3.960 nan 0.000 0.244 100 G C -0.666 174.191 174.900 -0.073 0.000 1.022 100 G CA 0.325 45.400 45.100 -0.042 0.000 0.741 100 G HN -0.175 7.968 8.290 -0.018 0.136 0.508 101 G N -1.501 107.240 108.800 -0.099 0.000 2.623 101 G HA2 0.250 nan 3.960 nan 0.000 0.290 101 G HA3 0.250 nan 3.960 nan 0.000 0.290 101 G C -1.332 173.453 174.900 -0.192 0.000 1.437 101 G CA 0.099 45.113 45.100 -0.145 0.000 0.798 101 G HN -0.662 7.559 8.290 -0.088 0.017 0.488 102 T N -4.417 109.973 114.554 -0.273 0.000 3.129 102 T HA 0.167 nan 4.350 nan 0.000 0.251 102 T C 1.682 176.265 174.700 -0.194 0.000 1.117 102 T CA 0.176 62.081 62.100 -0.325 0.000 1.034 102 T CB -0.409 68.059 68.868 -0.667 0.000 0.968 102 T HN 0.360 8.437 8.240 -0.271 0.000 0.526 103 G N 2.082 110.766 108.800 -0.193 0.000 2.599 103 G HA2 -0.311 nan 3.960 nan 0.000 0.219 103 G HA3 -0.311 nan 3.960 nan 0.000 0.219 103 G C -1.354 173.338 174.900 -0.347 0.000 1.193 103 G CA 3.278 48.240 45.100 -0.230 0.000 0.778 103 G HN -0.242 7.868 8.290 -0.185 0.069 0.589 104 P HA -0.229 nan 4.420 nan 0.000 0.215 104 P C 1.149 178.299 177.300 -0.249 0.000 1.157 104 P CA 2.788 65.562 63.100 -0.543 0.000 0.868 104 P CB -0.417 31.167 31.700 -0.193 0.000 0.788 105 V N -2.722 117.155 119.914 -0.061 0.000 2.453 105 V HA -0.408 nan 4.120 nan 0.000 0.247 105 V C 1.427 177.558 176.094 0.062 0.000 1.048 105 V CA 3.249 65.584 62.300 0.058 0.000 1.049 105 V CB -0.569 31.326 31.823 0.121 0.000 0.672 105 V HN -0.626 7.520 8.190 -0.073 0.000 0.457 106 D N -0.083 120.330 120.400 0.022 0.000 2.078 106 D HA -0.313 nan 4.640 nan 0.000 0.193 106 D C 2.412 178.704 176.300 -0.013 0.000 0.990 106 D CA 4.347 58.371 54.000 0.040 0.000 0.827 106 D CB -0.444 40.361 40.800 0.009 0.000 0.975 106 D HN 0.334 8.670 8.370 -0.033 0.014 0.451 107 E N -1.548 118.580 120.200 -0.120 0.000 2.112 107 E HA -0.232 nan 4.350 nan 0.000 0.190 107 E C 2.329 179.021 176.600 0.153 0.000 0.979 107 E CA 2.544 58.895 56.400 -0.082 0.000 0.814 107 E CB 0.299 29.838 29.700 -0.267 0.000 0.762 107 E HN -0.145 8.079 8.360 -0.225 0.000 0.460 108 W N -2.862 118.425 121.300 -0.021 0.000 3.013 108 W HA 0.186 nan 4.660 nan 0.000 0.280 108 W C 1.072 177.524 176.519 -0.112 0.000 1.249 108 W CA 0.576 57.889 57.345 -0.054 0.000 1.577 108 W CB 0.352 29.798 29.460 -0.024 0.000 1.057 108 W HN 0.158 8.321 8.180 -0.028 0.000 0.613 109 G N -1.996 106.863 108.800 0.098 0.000 2.907 109 G HA2 0.045 nan 3.960 nan 0.000 0.200 109 G HA3 0.045 nan 3.960 nan 0.000 0.200 109 G C 0.325 175.218 174.900 -0.012 0.000 1.101 109 G CA 0.628 45.674 45.100 -0.090 0.000 0.806 109 G HN -0.323 7.932 8.290 0.112 0.103 0.640 110 I N 2.430 123.041 120.570 0.068 0.000 2.277 110 I HA -0.151 nan 4.170 nan 0.000 0.243 110 I C 0.119 176.228 176.117 -0.014 0.000 1.094 110 I CA 2.056 63.390 61.300 0.057 0.000 1.393 110 I CB 0.653 38.691 38.000 0.063 0.000 1.078 110 I HN 0.336 8.487 8.210 0.080 0.107 0.417 111 A N 0.163 122.982 122.820 -0.003 0.000 2.561 111 A HA -0.201 nan 4.320 nan 0.000 0.251 111 A C 0.601 178.156 177.584 -0.049 0.000 1.062 111 A CA 1.606 53.632 52.037 -0.017 0.000 0.761 111 A CB -0.987 18.018 19.000 0.008 0.000 0.986 111 A HN -0.178 7.984 8.150 0.020 0.000 0.510 112 G N 2.966 111.723 108.800 -0.071 0.000 2.184 112 G HA2 -0.412 nan 3.960 nan 0.000 0.264 112 G HA3 -0.412 nan 3.960 nan 0.000 0.264 112 G C 1.454 176.237 174.900 -0.195 0.000 0.975 112 G CA 0.491 45.532 45.100 -0.099 0.000 0.642 112 G HN 0.180 8.433 8.290 -0.062 0.000 0.536 113 S N 1.869 117.411 115.700 -0.263 0.000 2.382 113 S HA -0.364 nan 4.470 nan 0.000 0.228 113 S C 1.461 175.649 174.600 -0.687 0.000 1.027 113 S CA 3.867 61.715 58.200 -0.587 0.000 0.991 113 S CB -0.209 62.727 63.200 -0.439 0.000 0.823 113 S HN 0.104 8.119 8.310 -0.177 0.189 0.469 114 R N 0.954 121.267 120.500 -0.311 0.000 2.115 114 R HA -0.248 nan 4.340 nan 0.000 0.230 114 R C 2.514 178.742 176.300 -0.120 0.000 1.111 114 R CA 3.162 59.160 56.100 -0.169 0.000 0.976 114 R CB -0.294 29.960 30.300 -0.076 0.000 0.870 114 R HN 0.244 8.382 8.270 -0.221 0.000 0.445 115 E N -0.104 120.020 120.200 -0.126 0.000 2.112 115 E HA -0.168 nan 4.350 nan 0.000 0.190 115 E C 2.369 178.935 176.600 -0.057 0.000 0.979 115 E CA 3.097 59.457 56.400 -0.067 0.000 0.814 115 E CB -0.388 29.279 29.700 -0.054 0.000 0.762 115 E HN -0.565 7.594 8.360 -0.152 0.109 0.460 116 V N 1.121 120.954 119.914 -0.134 0.000 2.307 116 V HA -0.340 nan 4.120 nan 0.000 0.245 116 V C 2.096 178.267 176.094 0.129 0.000 1.045 116 V CA 4.727 66.995 62.300 -0.053 0.000 1.024 116 V CB -0.848 30.899 31.823 -0.127 0.000 0.651 116 V HN -0.237 7.819 8.190 -0.224 0.000 0.449 117 Y N -2.553 117.769 120.300 0.038 0.000 2.293 117 Y HA -0.214 nan 4.550 nan 0.000 0.291 117 Y C 2.292 178.224 175.900 0.052 0.000 1.137 117 Y CA 0.563 58.699 58.100 0.061 0.000 1.202 117 Y CB -1.452 37.037 38.460 0.048 0.000 0.990 117 Y HN -0.024 8.057 8.280 -0.332 0.000 0.537 118 R N 0.310 120.911 120.500 0.168 0.000 2.066 118 R HA -0.364 nan 4.340 nan 0.000 0.232 118 R C 2.580 178.933 176.300 0.088 0.000 1.131 118 R CA 3.197 59.358 56.100 0.102 0.000 0.955 118 R CB -0.226 30.107 30.300 0.055 0.000 0.851 118 R HN -0.470 7.854 8.270 0.116 0.015 0.432 119 A N 0.404 123.271 122.820 0.079 0.000 1.902 119 A HA -0.150 nan 4.320 nan 0.000 0.217 119 A C 1.417 179.050 177.584 0.082 0.000 1.181 119 A CA 2.596 54.672 52.037 0.066 0.000 0.623 119 A CB -0.181 18.850 19.000 0.051 0.000 0.818 119 A HN -0.136 8.057 8.150 0.071 0.000 0.443 120 L N -4.762 116.532 121.223 0.118 0.000 2.611 120 L HA 0.126 nan 4.340 nan 0.000 0.229 120 L C -0.817 176.116 176.870 0.105 0.000 1.137 120 L CA -0.872 54.037 54.840 0.116 0.000 0.901 120 L CB -0.418 41.731 42.059 0.149 0.000 1.098 120 L HN -0.420 7.901 8.230 0.151 0.000 0.456 121 N N -1.445 117.317 118.700 0.104 0.000 2.727 121 N HA -0.382 nan 4.740 nan 0.000 0.251 121 N C -1.074 174.480 175.510 0.072 0.000 1.040 121 N CA 0.951 54.050 53.050 0.081 0.000 0.712 121 N CB -1.337 37.186 38.487 0.060 0.000 0.912 121 N HN -0.635 7.634 8.380 0.111 0.178 0.545 122 L N -0.294 120.994 121.223 0.108 0.000 2.295 122 L HA 0.412 nan 4.340 nan 0.000 0.281 122 L C -2.004 174.903 176.870 0.062 0.000 1.018 122 L CA -2.681 52.190 54.840 0.053 0.000 0.841 122 L CB 0.759 42.846 42.059 0.047 0.000 1.218 122 L HN 0.175 8.385 8.230 0.166 0.119 0.424 123 P HA 0.039 nan 4.420 nan 0.000 0.267 123 P C 0.845 178.160 177.300 0.025 0.000 1.209 123 P CA -0.294 62.796 63.100 -0.016 0.000 0.763 123 P CB 0.961 32.606 31.700 -0.092 0.000 0.816 124 G N 3.001 111.853 108.800 0.086 0.000 2.442 124 G HA2 -0.382 nan 3.960 nan 0.000 0.219 124 G HA3 -0.382 nan 3.960 nan 0.000 0.219 124 G C 1.122 176.067 174.900 0.074 0.000 1.141 124 G CA 1.717 46.899 45.100 0.137 0.000 0.763 124 G HN 0.583 8.919 8.290 0.077 0.000 0.554 125 S N 1.581 117.274 115.700 -0.010 0.000 2.400 125 S HA -0.356 nan 4.470 nan 0.000 0.232 125 S C 1.580 176.189 174.600 0.014 0.000 1.025 125 S CA 2.232 60.428 58.200 -0.007 0.000 0.993 125 S CB -0.520 62.638 63.200 -0.069 0.000 0.808 125 S HN -0.217 8.063 8.310 -0.034 0.010 0.478 126 A N 1.702 124.427 122.820 -0.159 0.000 1.877 126 A HA -0.247 nan 4.320 nan 0.000 0.216 126 A C 1.943 179.296 177.584 -0.385 0.000 1.186 126 A CA 2.771 54.666 52.037 -0.236 0.000 0.620 126 A CB -1.030 17.675 19.000 -0.491 0.000 0.822 126 A HN -0.411 7.488 8.150 -0.213 0.123 0.443 127 Y N -1.531 118.539 120.300 -0.383 0.000 2.200 127 Y HA -0.372 nan 4.550 nan 0.000 0.290 127 Y C 2.245 177.739 175.900 -0.677 0.000 1.137 127 Y CA 3.845 61.564 58.100 -0.635 0.000 1.163 127 Y CB -0.222 37.968 38.460 -0.451 0.000 0.988 127 Y HN -0.875 7.338 8.280 -0.111 0.000 0.518 128 I N -0.889 119.621 120.570 -0.100 0.000 2.208 128 I HA -0.668 nan 4.170 nan 0.000 0.245 128 I C 1.742 177.829 176.117 -0.050 0.000 1.097 128 I CA 3.924 65.221 61.300 -0.005 0.000 1.363 128 I CB -0.495 37.541 38.000 0.061 0.000 1.051 128 I HN 0.223 8.433 8.210 0.000 0.000 0.413 129 A N -0.848 121.932 122.820 -0.066 0.000 1.908 129 A HA -0.375 nan 4.320 nan 0.000 0.218 129 A C 1.820 179.329 177.584 -0.125 0.000 1.181 129 A CA 3.339 55.334 52.037 -0.071 0.000 0.627 129 A CB -1.182 17.768 19.000 -0.083 0.000 0.818 129 A HN 0.466 8.394 8.150 -0.039 0.199 0.445 130 A N -1.179 121.452 122.820 -0.315 0.000 1.898 130 A HA -0.208 nan 4.320 nan 0.000 0.216 130 A C 2.101 179.632 177.584 -0.089 0.000 1.181 130 A CA 2.946 54.794 52.037 -0.315 0.000 0.620 130 A CB -0.499 18.143 19.000 -0.596 0.000 0.819 130 A HN -0.324 7.492 8.150 -0.424 0.079 0.442 131 F N -3.186 116.769 119.950 0.009 0.000 2.206 131 F HA -0.148 nan 4.527 nan 0.000 0.298 131 F C 2.519 178.321 175.800 0.004 0.000 1.090 131 F CA 1.232 59.227 58.000 -0.008 0.000 1.323 131 F CB -1.110 37.845 39.000 -0.075 0.000 1.028 131 F HN 0.108 8.039 8.300 -0.614 0.000 0.492 132 T N 3.606 118.259 114.554 0.166 0.000 2.821 132 T HA -0.339 nan 4.350 nan 0.000 0.267 132 T C 1.446 176.206 174.700 0.100 0.000 1.046 132 T CA 5.147 67.310 62.100 0.104 0.000 1.139 132 T CB -0.514 68.399 68.868 0.074 0.000 0.871 132 T HN 0.553 8.756 8.240 0.117 0.107 0.454 133 F N 1.470 121.423 119.950 0.005 0.000 2.075 133 F HA -0.427 nan 4.527 nan 0.000 0.297 133 F C 1.009 176.843 175.800 0.056 0.000 1.113 133 F CA 3.948 61.952 58.000 0.008 0.000 1.218 133 F CB 0.146 39.130 39.000 -0.027 0.000 0.984 133 F HN -0.199 8.244 8.300 0.239 0.000 0.472 134 T N 1.681 116.305 114.554 0.117 0.000 2.720 134 T HA -0.453 nan 4.350 nan 0.000 0.268 134 T C 2.067 176.787 174.700 0.034 0.000 1.037 134 T CA 4.304 66.459 62.100 0.093 0.000 1.144 134 T CB -0.719 68.319 68.868 0.283 0.000 0.864 134 T HN -0.365 8.070 8.240 0.325 0.000 0.444 135 R N 0.718 121.221 120.500 0.006 0.000 2.073 135 R HA -0.321 nan 4.340 nan 0.000 0.234 135 R C 2.492 178.778 176.300 -0.024 0.000 1.134 135 R CA 3.234 59.323 56.100 -0.018 0.000 0.952 135 R CB -0.057 30.218 30.300 -0.042 0.000 0.850 135 R HN -0.301 7.983 8.270 0.037 0.008 0.433 136 D N -1.098 119.250 120.400 -0.088 0.000 2.348 136 D HA -0.073 nan 4.640 nan 0.000 0.216 136 D C 1.532 177.728 176.300 -0.173 0.000 0.970 136 D CA 2.077 56.012 54.000 -0.108 0.000 0.889 136 D CB -0.459 40.282 40.800 -0.097 0.000 0.912 136 D HN -0.265 8.049 8.370 -0.093 0.000 0.524 137 R N -0.853 119.478 120.500 -0.282 0.000 2.161 137 R HA -0.037 nan 4.340 nan 0.000 0.213 137 R C 0.194 176.428 176.300 -0.109 0.000 1.055 137 R CA -0.077 55.836 56.100 -0.311 0.000 0.996 137 R CB 0.264 30.244 30.300 -0.534 0.000 0.901 137 R HN -0.589 7.337 8.270 -0.294 0.168 0.456 138 L N -1.100 120.116 121.223 -0.013 0.000 2.578 138 L HA -0.123 nan 4.340 nan 0.000 0.279 138 L C -0.473 176.399 176.870 0.003 0.000 1.227 138 L CA 1.150 56.014 54.840 0.041 0.000 0.900 138 L CB 0.514 42.668 42.059 0.159 0.000 1.144 138 L HN -0.725 7.480 8.230 0.004 0.027 0.496 139 C N 9.441 128.735 119.300 -0.010 0.000 2.346 139 C HA 0.346 nan 4.460 nan 0.000 0.326 139 C C -2.263 172.720 174.990 -0.010 0.000 1.224 139 C CA -0.947 58.064 59.018 -0.011 0.000 1.408 139 C CB 0.807 28.537 27.740 -0.017 0.000 2.089 139 C HN 0.496 8.982 8.230 -0.019 -0.268 0.456 140 V N 7.859 127.772 119.914 -0.002 0.000 2.513 140 V HA 0.523 nan 4.120 nan 0.000 0.299 140 V C -1.050 175.042 176.094 -0.002 0.000 1.035 140 V CA -2.071 60.227 62.300 -0.002 0.000 0.889 140 V CB 1.128 32.956 31.823 0.008 0.000 0.988 140 V HN 0.534 8.725 8.190 0.002 0.000 0.440 141 P HA 0.343 nan 4.420 nan 0.000 0.257 141 P C -0.494 176.798 177.300 -0.013 0.000 1.325 141 P CA -0.396 62.700 63.100 -0.007 0.000 0.850 141 P CB 0.632 32.329 31.700 -0.005 0.000 1.324 142 R N -0.046 120.446 120.500 -0.013 0.000 2.080 142 R HA -0.233 nan 4.340 nan 0.000 0.236 142 R C 0.814 177.098 176.300 -0.025 0.000 1.137 142 R CA 2.493 58.583 56.100 -0.016 0.000 0.943 142 R CB -0.290 30.001 30.300 -0.014 0.000 0.846 142 R HN 0.059 8.233 8.270 -0.011 0.090 0.431 143 D N -3.498 116.879 120.400 -0.037 0.000 2.240 143 D HA 0.095 nan 4.640 nan 0.000 0.206 143 D C -0.375 175.881 176.300 -0.074 0.000 0.963 143 D CA 1.866 55.828 54.000 -0.062 0.000 0.863 143 D CB 2.015 42.763 40.800 -0.086 0.000 0.973 143 D HN 0.219 8.461 8.370 -0.032 0.109 0.501 144 M N -6.886 112.679 119.600 -0.058 0.000 3.069 144 M HA 0.218 nan 4.480 nan 0.000 0.274 144 M C -1.859 174.426 176.300 -0.025 0.000 1.146 144 M CA -0.664 54.606 55.300 -0.050 0.000 0.807 144 M CB 3.474 36.025 32.600 -0.081 0.000 1.621 144 M HN -0.796 7.468 8.290 -0.044 0.000 0.521 145 S N -0.707 114.984 115.700 -0.015 0.000 2.606 145 S HA 0.170 nan 4.470 nan 0.000 0.257 145 S C 1.139 175.742 174.600 0.005 0.000 1.327 145 S CA -0.601 57.597 58.200 -0.004 0.000 0.984 145 S CB 1.082 64.281 63.200 -0.000 0.000 0.941 145 S HN 0.321 8.943 8.310 -0.017 -0.322 0.576 146 S N 1.044 116.749 115.700 0.009 0.000 2.353 146 S HA -0.351 nan 4.470 nan 0.000 0.222 146 S C 2.209 176.823 174.600 0.023 0.000 1.035 146 S CA 2.871 61.080 58.200 0.015 0.000 1.025 146 S CB -0.603 62.604 63.200 0.012 0.000 0.902 146 S HN 0.551 8.864 8.310 0.006 0.000 0.440 147 Q N 0.662 120.474 119.800 0.020 0.000 2.167 147 Q HA -0.191 nan 4.340 nan 0.000 0.202 147 Q C 2.337 178.358 176.000 0.034 0.000 0.970 147 Q CA 2.276 58.094 55.803 0.024 0.000 0.855 147 Q CB -0.865 27.883 28.738 0.017 0.000 0.911 147 Q HN 0.254 8.533 8.270 0.014 0.000 0.438 148 A N -0.782 122.056 122.820 0.030 0.000 1.930 148 A HA -0.180 nan 4.320 nan 0.000 0.217 148 A C 2.149 179.779 177.584 0.077 0.000 1.175 148 A CA 2.757 54.818 52.037 0.039 0.000 0.627 148 A CB -0.674 18.332 19.000 0.010 0.000 0.815 148 A HN -0.505 7.656 8.150 0.020 0.000 0.443 149 G N -1.607 107.233 108.800 0.066 0.000 2.418 149 G HA2 -0.326 nan 3.960 nan 0.000 0.217 149 G HA3 -0.326 nan 3.960 nan 0.000 0.217 149 G C 1.215 176.197 174.900 0.137 0.000 1.158 149 G CA 2.004 47.171 45.100 0.113 0.000 0.771 149 G HN -0.158 8.072 8.290 0.039 0.084 0.545 150 V N 2.977 122.941 119.914 0.083 0.000 2.343 150 V HA -0.441 nan 4.120 nan 0.000 0.247 150 V C 2.340 178.474 176.094 0.067 0.000 1.051 150 V CA 4.137 66.475 62.300 0.062 0.000 1.036 150 V CB -0.756 31.089 31.823 0.038 0.000 0.654 150 V HN 0.122 8.271 8.190 0.063 0.079 0.451 151 E N -0.236 120.012 120.200 0.080 0.000 2.077 151 E HA -0.308 nan 4.350 nan 0.000 0.193 151 E C 2.447 179.116 176.600 0.116 0.000 0.989 151 E CA 2.704 59.150 56.400 0.076 0.000 0.800 151 E CB -0.420 29.324 29.700 0.072 0.000 0.746 151 E HN -0.400 8.008 8.360 0.079 0.000 0.452 152 F N 0.480 120.432 119.950 0.003 0.000 2.146 152 F HA -0.242 nan 4.527 nan 0.000 0.298 152 F C 1.743 177.548 175.800 0.009 0.000 1.096 152 F CA 3.436 61.441 58.000 0.008 0.000 1.275 152 F CB 0.093 39.100 39.000 0.012 0.000 1.008 152 F HN 0.230 8.698 8.300 0.279 0.000 0.480 153 T N 2.523 117.084 114.554 0.012 0.000 2.737 153 T HA -0.384 nan 4.350 nan 0.000 0.265 153 T C 2.377 177.023 174.700 -0.090 0.000 1.038 153 T CA 4.953 67.002 62.100 -0.084 0.000 1.144 153 T CB -0.584 68.294 68.868 0.015 0.000 0.866 153 T HN 0.183 8.516 8.240 0.156 0.000 0.434 154 S N 2.493 118.172 115.700 -0.035 0.000 2.370 154 S HA -0.439 nan 4.470 nan 0.000 0.226 154 S C 1.565 176.152 174.600 -0.022 0.000 1.033 154 S CA 3.356 61.546 58.200 -0.016 0.000 1.011 154 S CB -0.197 62.999 63.200 -0.006 0.000 0.852 154 S HN 0.055 8.363 8.310 -0.004 0.000 0.457 155 A N 1.808 124.586 122.820 -0.070 0.000 1.883 155 A HA -0.265 nan 4.320 nan 0.000 0.217 155 A C 1.901 179.422 177.584 -0.105 0.000 1.186 155 A CA 3.066 55.056 52.037 -0.077 0.000 0.624 155 A CB -0.863 18.078 19.000 -0.098 0.000 0.822 155 A HN -0.523 7.585 8.150 -0.071 0.000 0.444 156 L N -2.342 118.732 121.223 -0.249 0.000 2.046 156 L HA -0.486 nan 4.340 nan 0.000 0.208 156 L C 2.248 179.035 176.870 -0.139 0.000 1.077 156 L CA 3.135 57.808 54.840 -0.277 0.000 0.747 156 L CB -0.494 41.344 42.059 -0.369 0.000 0.896 156 L HN -0.368 7.662 8.230 -0.333 0.000 0.432 157 D N -0.627 119.729 120.400 -0.074 0.000 2.178 157 D HA -0.275 nan 4.640 nan 0.000 0.201 157 D C 2.526 178.825 176.300 -0.002 0.000 0.980 157 D CA 3.555 57.541 54.000 -0.024 0.000 0.842 157 D CB -0.209 40.588 40.800 -0.004 0.000 0.948 157 D HN 0.189 8.507 8.370 -0.087 0.000 0.472 158 Y N 1.360 121.604 120.300 -0.094 0.000 2.163 158 Y HA -0.405 nan 4.550 nan 0.000 0.288 158 Y C 1.902 177.750 175.900 -0.085 0.000 1.136 158 Y CA 3.868 61.922 58.100 -0.076 0.000 1.147 158 Y CB 0.201 38.616 38.460 -0.075 0.000 0.987 158 Y HN -0.033 8.202 8.280 0.118 0.116 0.509 159 V N -0.401 119.462 119.914 -0.086 0.000 2.427 159 V HA -0.485 nan 4.120 nan 0.000 0.248 159 V C 1.924 177.911 176.094 -0.178 0.000 1.051 159 V CA 4.262 66.436 62.300 -0.210 0.000 1.048 159 V CB -0.828 30.731 31.823 -0.440 0.000 0.666 159 V HN -0.410 7.774 8.190 -0.010 0.000 0.456 160 I N -1.213 119.296 120.570 -0.102 0.000 2.179 160 I HA -0.588 nan 4.170 nan 0.000 0.242 160 I C 2.221 178.314 176.117 -0.041 0.000 1.088 160 I CA 4.111 65.415 61.300 0.008 0.000 1.357 160 I CB -0.312 37.708 38.000 0.035 0.000 1.051 160 I HN 0.233 8.373 8.210 -0.116 0.000 0.409 161 N N -0.853 117.785 118.700 -0.102 0.000 2.364 161 N HA -0.244 nan 4.740 nan 0.000 0.183 161 N C 2.275 177.693 175.510 -0.154 0.000 1.022 161 N CA 3.272 56.249 53.050 -0.121 0.000 0.883 161 N CB -0.147 38.254 38.487 -0.145 0.000 0.965 161 N HN -0.050 8.260 8.380 -0.117 0.000 0.438 162 S N -0.589 114.988 115.700 -0.206 0.000 2.453 162 S HA -0.115 nan 4.470 nan 0.000 0.231 162 S C 0.563 175.122 174.600 -0.069 0.000 1.005 162 S CA 2.600 60.695 58.200 -0.175 0.000 0.949 162 S CB -0.053 63.030 63.200 -0.195 0.000 0.774 162 S HN -0.686 7.335 8.310 -0.237 0.146 0.510 163 L N -0.806 120.401 121.223 -0.028 0.000 2.640 163 L HA 0.233 nan 4.340 nan 0.000 0.230 163 L C -0.354 176.526 176.870 0.015 0.000 1.123 163 L CA -0.233 54.620 54.840 0.022 0.000 0.900 163 L CB 0.080 42.179 42.059 0.066 0.000 1.146 163 L HN -0.346 7.714 8.230 -0.038 0.148 0.484 164 C N 0.000 119.294 119.300 -0.010 0.000 2.653 164 C HA 0.000 nan 4.460 nan 0.000 0.325 164 C CA 0.000 59.014 59.018 -0.008 0.000 1.963 164 C CB 0.000 27.734 27.740 -0.009 0.000 2.134 164 C HN 0.000 8.022 8.230 -0.033 0.188 0.568