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 1mw7_1_A DATA FIRST_RESID 21 DATA SEQUENCE KVFPKLAKAI TLAAKDGGSE PDTNAKLRTA ILNAKAQNMP KDNIDAAIKR DATA SEQUENCE ASSKEGNLSE ITYEGKANFG VLIIMECMTD NPTRTIANLK SYFNKTQGAS DATA SEQUENCE IVPNGSLEFM FNRKSVFECL KNEVENLKLS LEDLEFALID YGLEELEEVE DATA SEQUENCE DKIIIRGDYN SFKLLNEGFE SLKLPILKAS LQRIATTPIE LNDEQMELTE DATA SEQUENCE KLLDRIEDDD DVVALYTNIE 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.561 176.600 -0.065 0.000 0.988 21 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 21 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 22 V N 1.136 120.976 119.914 -0.124 0.000 3.085 22 V HA 0.223 4.344 4.120 0.001 0.000 0.245 22 V C 1.423 177.537 176.094 0.034 0.000 1.114 22 V CA 0.928 63.170 62.300 -0.096 0.000 1.108 22 V CB -0.166 31.555 31.823 -0.170 0.000 0.798 22 V HN 0.400 nan 8.190 nan 0.000 0.471 23 F N 1.353 121.298 119.950 -0.008 0.000 2.113 23 F HA 0.075 4.602 4.527 0.001 0.000 0.297 23 F C 0.043 175.839 175.800 -0.005 0.000 1.103 23 F CA 1.094 59.090 58.000 -0.006 0.000 1.248 23 F CB -2.453 36.544 39.000 -0.004 0.000 0.999 23 F HN 0.282 nan 8.300 nan 0.000 0.475 24 P HA -0.196 nan 4.420 nan 0.000 0.215 24 P C 1.365 178.709 177.300 0.073 0.000 1.157 24 P CA 2.160 65.322 63.100 0.103 0.000 0.874 24 P CB -0.049 31.694 31.700 0.073 0.000 0.790 25 K N -0.836 119.603 120.400 0.065 0.000 2.103 25 K HA -0.013 4.307 4.320 0.001 0.000 0.204 25 K C 2.037 178.665 176.600 0.047 0.000 1.052 25 K CA 0.927 57.239 56.287 0.042 0.000 0.945 25 K CB -0.638 31.875 32.500 0.022 0.000 0.722 25 K HN 0.114 nan 8.250 nan 0.000 0.443 26 L N 0.392 121.662 121.223 0.078 0.000 2.275 26 L HA -0.118 4.223 4.340 0.001 0.000 0.215 26 L C 2.342 179.242 176.870 0.051 0.000 1.119 26 L CA 0.721 55.606 54.840 0.076 0.000 0.790 26 L CB -0.363 41.777 42.059 0.136 0.000 0.919 26 L HN 0.223 nan 8.230 nan 0.000 0.443 27 A N -0.512 122.339 122.820 0.051 0.000 2.016 27 A HA -0.111 4.209 4.320 0.001 0.000 0.217 27 A C 2.288 179.881 177.584 0.015 0.000 1.162 27 A CA 0.874 52.923 52.037 0.020 0.000 0.662 27 A CB -0.120 18.890 19.000 0.017 0.000 0.812 27 A HN 0.232 nan 8.150 nan 0.000 0.450 28 K N -0.297 120.115 120.400 0.021 0.000 2.155 28 K HA 0.050 4.370 4.320 0.001 0.000 0.203 28 K C 2.117 178.722 176.600 0.008 0.000 1.052 28 K CA 0.858 57.153 56.287 0.014 0.000 0.948 28 K CB -0.148 32.362 32.500 0.017 0.000 0.728 28 K HN 0.429 nan 8.250 nan 0.000 0.448 29 A N 1.039 123.865 122.820 0.009 0.000 2.014 29 A HA -0.049 4.271 4.320 0.001 0.000 0.218 29 A C 1.938 179.524 177.584 0.002 0.000 1.163 29 A CA 0.904 52.943 52.037 0.003 0.000 0.652 29 A CB -0.323 18.679 19.000 0.003 0.000 0.808 29 A HN 0.144 nan 8.150 nan 0.000 0.449 30 I N -0.577 119.996 120.570 0.004 0.000 2.406 30 I HA -0.154 4.017 4.170 0.001 0.000 0.249 30 I C 2.393 178.510 176.117 -0.000 0.000 1.122 30 I CA 1.513 62.815 61.300 0.002 0.000 1.431 30 I CB -0.438 37.560 38.000 -0.003 0.000 1.087 30 I HN 0.232 nan 8.210 nan 0.000 0.424 31 T N 1.257 115.811 114.554 -0.000 0.000 2.770 31 T HA -0.125 4.226 4.350 0.001 0.000 0.263 31 T C 1.885 176.584 174.700 -0.001 0.000 1.039 31 T CA 0.995 63.095 62.100 -0.001 0.000 1.142 31 T CB -0.340 68.528 68.868 0.000 0.000 0.868 31 T HN 0.145 nan 8.240 nan 0.000 0.435 32 L N 1.681 122.904 121.223 -0.001 0.000 1.989 32 L HA 0.001 4.342 4.340 0.001 0.000 0.211 32 L C 2.667 179.535 176.870 -0.003 0.000 1.071 32 L CA 2.026 56.864 54.840 -0.003 0.000 0.749 32 L CB -0.996 41.059 42.059 -0.006 0.000 0.890 32 L HN 0.245 nan 8.230 nan 0.000 0.431 33 A N -0.724 122.095 122.820 -0.003 0.000 1.978 33 A HA -0.144 4.177 4.320 0.001 0.000 0.220 33 A C 2.399 179.985 177.584 0.003 0.000 1.170 33 A CA 1.905 53.941 52.037 -0.000 0.000 0.636 33 A CB -1.099 17.903 19.000 0.003 0.000 0.810 33 A HN 0.604 nan 8.150 nan 0.000 0.448 34 A N -0.920 121.901 122.820 0.002 0.000 1.929 34 A HA -0.040 4.281 4.320 0.001 0.000 0.216 34 A C 2.141 179.726 177.584 0.002 0.000 1.176 34 A CA 1.543 53.581 52.037 0.003 0.000 0.628 34 A CB -0.314 18.686 19.000 0.001 0.000 0.816 34 A HN 0.302 nan 8.150 nan 0.000 0.444 35 K N 0.771 121.171 120.400 0.000 0.000 2.032 35 K HA -0.164 4.156 4.320 0.001 0.000 0.209 35 K C -0.127 176.473 176.600 0.000 0.000 1.048 35 K CA 1.774 58.061 56.287 -0.000 0.000 0.927 35 K CB -0.447 32.053 32.500 -0.002 0.000 0.712 35 K HN 0.757 nan 8.250 nan 0.000 0.441 36 D N -1.768 118.632 120.400 -0.000 0.000 3.088 36 D HA 0.299 4.940 4.640 0.001 0.000 0.310 36 D C 0.567 176.869 176.300 0.003 0.000 1.351 36 D CA -0.297 53.704 54.000 0.001 0.000 0.921 36 D CB 0.687 41.486 40.800 -0.002 0.000 1.045 36 D HN 0.180 nan 8.370 nan 0.000 0.504 37 G N -0.907 107.896 108.800 0.005 0.000 4.452 37 G HA2 0.460 4.420 3.960 0.001 0.000 0.157 37 G HA3 0.460 4.420 3.960 0.001 0.000 0.157 37 G C 0.549 175.455 174.900 0.009 0.000 0.823 37 G CA 0.091 45.196 45.100 0.009 0.000 0.808 37 G HN 0.998 nan 8.290 nan 0.000 0.443 38 G N -0.130 108.674 108.800 0.007 0.000 2.663 38 G HA2 0.301 4.261 3.960 0.001 0.000 0.686 38 G HA3 0.301 4.261 3.960 0.001 0.000 0.686 38 G C 0.519 175.423 174.900 0.006 0.000 1.246 38 G CA 0.271 45.375 45.100 0.007 0.000 0.795 38 G HN 1.590 nan 8.290 nan 0.000 0.627 39 S N -0.791 114.912 115.700 0.005 0.000 2.679 39 S HA 0.357 4.827 4.470 0.001 0.000 0.233 39 S C 0.205 174.808 174.600 0.005 0.000 0.951 39 S CA 0.475 58.678 58.200 0.004 0.000 0.973 39 S CB 0.262 63.463 63.200 0.002 0.000 0.778 39 S HN 0.653 nan 8.310 nan 0.000 0.477 40 E N 1.705 121.910 120.200 0.008 0.000 2.101 40 E HA 0.268 4.618 4.350 0.001 0.000 0.260 40 E C -2.459 174.149 176.600 0.013 0.000 0.897 40 E CA -2.326 54.080 56.400 0.009 0.000 0.744 40 E CB 1.368 31.073 29.700 0.009 0.000 1.140 40 E HN 0.127 nan 8.360 nan 0.000 0.419 41 P HA -0.221 nan 4.420 nan 0.000 0.216 41 P C 1.099 178.412 177.300 0.021 0.000 1.153 41 P CA 1.348 64.458 63.100 0.018 0.000 0.858 41 P CB 0.201 31.911 31.700 0.016 0.000 0.789 42 D N -1.162 119.249 120.400 0.018 0.000 2.311 42 D HA -0.127 4.513 4.640 0.001 0.000 0.212 42 D C 0.984 177.296 176.300 0.021 0.000 0.972 42 D CA 1.815 55.826 54.000 0.019 0.000 0.887 42 D CB -0.859 39.950 40.800 0.015 0.000 0.915 42 D HN 0.282 nan 8.370 nan 0.000 0.497 43 T N -3.722 110.844 114.554 0.020 0.000 3.043 43 T HA 0.087 4.438 4.350 0.001 0.000 0.272 43 T C 0.347 175.061 174.700 0.023 0.000 0.990 43 T CA -0.654 61.458 62.100 0.020 0.000 0.897 43 T CB 0.030 68.908 68.868 0.016 0.000 1.111 43 T HN -0.063 nan 8.240 nan 0.000 0.529 44 N N 1.042 119.757 118.700 0.026 0.000 2.623 44 N HA 0.598 5.339 4.740 0.001 0.000 0.256 44 N C 1.032 176.566 175.510 0.040 0.000 1.045 44 N CA 0.021 53.088 53.050 0.028 0.000 0.863 44 N CB 1.473 39.973 38.487 0.022 0.000 1.182 44 N HN 0.179 nan 8.380 nan 0.000 0.523 45 A N 4.130 126.980 122.820 0.051 0.000 1.873 45 A HA -0.185 4.136 4.320 0.001 0.000 0.218 45 A C 1.876 179.513 177.584 0.087 0.000 1.193 45 A CA 1.494 53.577 52.037 0.076 0.000 0.629 45 A CB -0.264 18.794 19.000 0.095 0.000 0.826 45 A HN 0.723 nan 8.150 nan 0.000 0.447 46 K N -0.875 119.564 120.400 0.065 0.000 2.103 46 K HA -0.131 4.189 4.320 0.001 0.000 0.207 46 K C 1.897 178.521 176.600 0.040 0.000 1.048 46 K CA 1.361 57.676 56.287 0.047 0.000 0.930 46 K CB -0.430 32.077 32.500 0.012 0.000 0.716 46 K HN 0.403 nan 8.250 nan 0.000 0.444 47 L N 1.815 123.057 121.223 0.033 0.000 2.046 47 L HA -0.137 4.203 4.340 0.001 0.000 0.208 47 L C 2.110 178.999 176.870 0.032 0.000 1.077 47 L CA 1.562 56.417 54.840 0.025 0.000 0.747 47 L CB -0.315 41.756 42.059 0.019 0.000 0.896 47 L HN 0.029 nan 8.230 nan 0.000 0.432 48 R N -1.256 119.270 120.500 0.043 0.000 2.073 48 R HA -0.126 4.214 4.340 0.001 0.000 0.234 48 R C 2.106 178.439 176.300 0.057 0.000 1.134 48 R CA 1.845 57.973 56.100 0.046 0.000 0.952 48 R CB -0.899 29.432 30.300 0.052 0.000 0.850 48 R HN 0.385 nan 8.270 nan 0.000 0.433 49 T N 0.927 115.531 114.554 0.084 0.000 2.746 49 T HA -0.134 4.217 4.350 0.001 0.000 0.267 49 T C 1.884 176.621 174.700 0.061 0.000 1.039 49 T CA 1.460 63.623 62.100 0.105 0.000 1.142 49 T CB -0.169 68.811 68.868 0.187 0.000 0.866 49 T HN 0.397 nan 8.240 nan 0.000 0.444 50 A N 0.897 123.742 122.820 0.042 0.000 1.898 50 A HA 0.036 4.357 4.320 0.001 0.000 0.216 50 A C 2.268 179.865 177.584 0.022 0.000 1.181 50 A CA 1.028 53.080 52.037 0.024 0.000 0.620 50 A CB -0.643 18.366 19.000 0.015 0.000 0.819 50 A HN 0.516 nan 8.150 nan 0.000 0.442 51 I N -0.716 119.867 120.570 0.021 0.000 2.202 51 I HA -0.220 3.950 4.170 0.001 0.000 0.242 51 I C 2.475 178.603 176.117 0.017 0.000 1.091 51 I CA 1.345 62.653 61.300 0.014 0.000 1.368 51 I CB -0.297 37.710 38.000 0.012 0.000 1.058 51 I HN 0.444 nan 8.210 nan 0.000 0.410 52 L N 1.228 122.466 121.223 0.024 0.000 2.042 52 L HA -0.239 4.102 4.340 0.001 0.000 0.210 52 L C 2.153 179.036 176.870 0.022 0.000 1.076 52 L CA 1.993 56.847 54.840 0.023 0.000 0.749 52 L CB -0.815 41.260 42.059 0.027 0.000 0.893 52 L HN 0.198 nan 8.230 nan 0.000 0.432 53 N N 0.370 119.085 118.700 0.025 0.000 2.084 53 N HA -0.142 4.598 4.740 0.001 0.000 0.190 53 N C 1.879 177.414 175.510 0.043 0.000 1.030 53 N CA 1.743 54.809 53.050 0.027 0.000 0.849 53 N CB -0.651 37.850 38.487 0.024 0.000 1.012 53 N HN 0.560 nan 8.380 nan 0.000 0.423 54 A N 1.588 124.433 122.820 0.041 0.000 1.940 54 A HA -0.164 4.157 4.320 0.001 0.000 0.219 54 A C 2.156 179.769 177.584 0.047 0.000 1.176 54 A CA 1.422 53.489 52.037 0.051 0.000 0.631 54 A CB -0.363 18.645 19.000 0.013 0.000 0.814 54 A HN 0.270 nan 8.150 nan 0.000 0.446 55 K N -0.465 119.951 120.400 0.026 0.000 2.002 55 K HA -0.058 4.262 4.320 0.001 0.000 0.209 55 K C 2.292 178.917 176.600 0.041 0.000 1.048 55 K CA 1.149 57.449 56.287 0.022 0.000 0.930 55 K CB -0.379 32.129 32.500 0.013 0.000 0.714 55 K HN 0.420 nan 8.250 nan 0.000 0.438 56 A N 1.187 124.030 122.820 0.039 0.000 2.076 56 A HA -0.180 4.141 4.320 0.001 0.000 0.220 56 A C 1.699 179.318 177.584 0.059 0.000 1.160 56 A CA 1.334 53.395 52.037 0.040 0.000 0.653 56 A CB -0.214 18.803 19.000 0.027 0.000 0.801 56 A HN 0.220 nan 8.150 nan 0.000 0.455 57 Q N -0.967 118.887 119.800 0.089 0.000 2.931 57 Q HA 0.350 4.690 4.340 0.001 0.000 0.198 57 Q C 0.170 176.301 176.000 0.218 0.000 1.137 57 Q CA 0.572 56.457 55.803 0.137 0.000 0.590 57 Q CB 0.142 28.978 28.738 0.165 0.000 4.856 57 Q HN 0.431 nan 8.270 nan 0.000 0.348 58 N N -0.292 118.617 118.700 0.348 0.000 2.646 58 N HA 0.175 4.915 4.740 0.001 0.000 0.303 58 N C -1.425 174.156 175.510 0.119 0.000 1.921 58 N CA -0.036 53.123 53.050 0.181 0.000 0.872 58 N CB -0.093 38.479 38.487 0.142 0.000 1.327 58 N HN 0.485 nan 8.380 nan 0.000 0.492 59 M N 1.431 121.025 119.600 -0.009 0.000 2.303 59 M HA 0.256 4.736 4.480 0.001 0.000 0.350 59 M C -2.026 174.125 176.300 -0.249 0.000 1.518 59 M CA -0.915 54.121 55.300 -0.440 0.000 1.070 59 M CB 0.404 32.736 32.600 -0.446 0.000 1.910 59 M HN 0.116 nan 8.290 nan 0.000 0.458 60 P HA -0.051 nan 4.420 nan 0.000 0.267 60 P C 0.064 177.289 177.300 -0.125 0.000 1.201 60 P CA -0.091 62.922 63.100 -0.145 0.000 0.775 60 P CB 0.502 32.121 31.700 -0.135 0.000 0.854 61 K N 2.340 122.695 120.400 -0.076 0.000 2.032 61 K HA -0.202 4.119 4.320 0.001 0.000 0.209 61 K C 0.973 177.537 176.600 -0.060 0.000 1.048 61 K CA 2.049 58.302 56.287 -0.058 0.000 0.927 61 K CB -0.654 31.824 32.500 -0.036 0.000 0.712 61 K HN 0.344 nan 8.250 nan 0.000 0.441 62 D N 0.585 120.950 120.400 -0.058 0.000 2.182 62 D HA -0.128 4.512 4.640 0.001 0.000 0.201 62 D C 1.678 177.939 176.300 -0.064 0.000 0.986 62 D CA 1.117 55.086 54.000 -0.051 0.000 0.847 62 D CB -0.375 40.399 40.800 -0.044 0.000 0.942 62 D HN 0.417 nan 8.370 nan 0.000 0.467 63 N N -0.018 118.624 118.700 -0.097 0.000 2.058 63 N HA -0.080 4.661 4.740 0.001 0.000 0.191 63 N C 1.974 177.430 175.510 -0.090 0.000 1.037 63 N CA 0.763 53.744 53.050 -0.115 0.000 0.848 63 N CB -0.029 38.333 38.487 -0.208 0.000 1.021 63 N HN 0.127 nan 8.380 nan 0.000 0.422 64 I N 0.977 121.491 120.570 -0.093 0.000 2.118 64 I HA -0.313 3.858 4.170 0.001 0.000 0.241 64 I C 2.090 178.182 176.117 -0.041 0.000 1.070 64 I CA 1.536 62.799 61.300 -0.063 0.000 1.327 64 I CB -0.495 37.472 38.000 -0.055 0.000 1.034 64 I HN 0.193 nan 8.210 nan 0.000 0.405 65 D N 0.868 121.245 120.400 -0.039 0.000 2.158 65 D HA -0.211 4.429 4.640 0.001 0.000 0.197 65 D C 2.089 178.374 176.300 -0.025 0.000 0.995 65 D CA 1.577 55.561 54.000 -0.027 0.000 0.846 65 D CB 0.071 40.855 40.800 -0.026 0.000 0.941 65 D HN 0.368 nan 8.370 nan 0.000 0.456 66 A N -0.041 122.761 122.820 -0.031 0.000 2.015 66 A HA 0.143 4.464 4.320 0.001 0.000 0.219 66 A C 2.265 179.837 177.584 -0.021 0.000 1.163 66 A CA 1.668 53.689 52.037 -0.026 0.000 0.646 66 A CB -0.676 18.305 19.000 -0.032 0.000 0.806 66 A HN 0.332 nan 8.150 nan 0.000 0.448 67 A N -0.278 122.527 122.820 -0.024 0.000 1.970 67 A HA 0.104 4.424 4.320 0.001 0.000 0.216 67 A C 2.015 179.592 177.584 -0.011 0.000 1.170 67 A CA 1.157 53.184 52.037 -0.017 0.000 0.645 67 A CB -0.432 18.556 19.000 -0.019 0.000 0.816 67 A HN 0.454 nan 8.150 nan 0.000 0.447 68 I N -0.587 119.976 120.570 -0.012 0.000 2.353 68 I HA -0.190 3.980 4.170 0.001 0.000 0.248 68 I C 2.243 178.356 176.117 -0.006 0.000 1.119 68 I CA 1.173 62.469 61.300 -0.008 0.000 1.417 68 I CB -0.115 37.880 38.000 -0.007 0.000 1.078 68 I HN 0.224 nan 8.210 nan 0.000 0.421 69 K N 0.297 120.692 120.400 -0.008 0.000 2.288 69 K HA -0.103 4.218 4.320 0.001 0.000 0.201 69 K C 2.165 178.762 176.600 -0.005 0.000 1.048 69 K CA 0.625 56.908 56.287 -0.007 0.000 0.956 69 K CB -0.038 32.457 32.500 -0.008 0.000 0.746 69 K HN 0.105 nan 8.250 nan 0.000 0.461 70 R N 0.843 121.339 120.500 -0.006 0.000 2.148 70 R HA -0.044 4.296 4.340 0.001 0.000 0.227 70 R C 2.037 178.336 176.300 -0.002 0.000 1.103 70 R CA 1.075 57.172 56.100 -0.004 0.000 0.983 70 R CB -0.128 30.170 30.300 -0.004 0.000 0.874 70 R HN 0.173 nan 8.270 nan 0.000 0.451 71 A N -0.395 122.423 122.820 -0.002 0.000 1.978 71 A HA -0.089 4.232 4.320 0.001 0.000 0.220 71 A C 1.494 179.077 177.584 -0.001 0.000 1.170 71 A CA 1.700 53.736 52.037 -0.001 0.000 0.636 71 A CB -0.118 18.881 19.000 -0.001 0.000 0.810 71 A HN 0.281 nan 8.150 nan 0.000 0.448 72 S N 0.153 115.852 115.700 -0.002 0.000 2.667 72 S HA 0.364 4.834 4.470 0.001 0.000 0.251 72 S C 0.251 174.850 174.600 -0.001 0.000 1.075 72 S CA 0.221 58.420 58.200 -0.001 0.000 1.130 72 S CB -0.610 62.589 63.200 -0.001 0.000 0.795 72 S HN 0.774 nan 8.310 nan 0.000 0.462 73 S N 0.628 116.327 115.700 -0.001 0.000 2.685 73 S HA 0.413 4.883 4.470 0.001 0.000 0.282 73 S C 0.453 175.053 174.600 -0.001 0.000 1.159 73 S CA -1.064 57.136 58.200 -0.001 0.000 0.833 73 S CB 1.030 64.229 63.200 -0.001 0.000 1.151 73 S HN 0.249 nan 8.310 nan 0.000 0.485 74 K N -0.240 120.159 120.400 -0.000 0.000 2.574 74 K HA 0.102 4.422 4.320 0.001 0.000 0.193 74 K C 0.144 176.744 176.600 0.001 0.000 1.035 74 K CA 0.922 57.209 56.287 0.000 0.000 0.982 74 K CB -0.154 32.346 32.500 -0.000 0.000 0.795 74 K HN 0.448 nan 8.250 nan 0.000 0.491 75 E N 0.618 120.819 120.200 0.001 0.000 2.501 75 E HA 0.075 4.425 4.350 0.001 0.000 0.201 75 E C 0.968 177.569 176.600 0.002 0.000 1.016 75 E CA 0.176 56.577 56.400 0.002 0.000 0.920 75 E CB 1.219 30.920 29.700 0.002 0.000 1.023 75 E HN 0.522 nan 8.360 nan 0.000 0.474 76 G N 1.159 109.960 108.800 0.001 0.000 3.434 76 G HA2 -0.027 3.933 3.960 0.001 0.000 0.258 76 G HA3 -0.027 3.933 3.960 0.001 0.000 0.258 76 G C 0.419 175.319 174.900 0.000 0.000 1.128 76 G CA -0.353 44.747 45.100 0.000 0.000 0.792 76 G HN -0.025 nan 8.290 nan 0.000 0.539 77 N N 1.343 120.043 118.700 0.001 0.000 3.331 77 N HA 0.228 4.968 4.740 0.001 0.000 0.303 77 N C -0.528 174.983 175.510 0.001 0.000 1.326 77 N CA -0.080 52.970 53.050 -0.000 0.000 1.207 77 N CB 1.246 39.733 38.487 -0.000 0.000 1.477 77 N HN 0.075 nan 8.380 nan 0.000 0.541 78 L N 0.404 121.627 121.223 0.001 0.000 2.416 78 L HA 0.444 4.785 4.340 0.001 0.000 0.262 78 L C 0.847 177.715 176.870 -0.003 0.000 1.093 78 L CA -0.287 54.553 54.840 0.001 0.000 0.801 78 L CB 1.076 43.136 42.059 0.002 0.000 1.191 78 L HN 0.249 nan 8.230 nan 0.000 0.459 79 S N -0.742 114.955 115.700 -0.004 0.000 2.556 79 S HA 0.583 5.053 4.470 0.001 0.000 0.271 79 S C -0.942 173.646 174.600 -0.020 0.000 1.135 79 S CA -0.998 57.193 58.200 -0.014 0.000 0.858 79 S CB 1.647 64.837 63.200 -0.016 0.000 1.114 79 S HN 0.505 nan 8.310 nan 0.000 0.468 80 E N 0.951 121.130 120.200 -0.036 0.000 2.134 80 E HA 0.586 4.936 4.350 0.001 0.000 0.278 80 E C -1.129 175.415 176.600 -0.093 0.000 0.959 80 E CA -0.478 55.891 56.400 -0.051 0.000 0.783 80 E CB 0.943 30.614 29.700 -0.048 0.000 1.095 80 E HN 0.568 nan 8.360 nan 0.000 0.399 81 I N 2.182 122.676 120.570 -0.126 0.000 2.582 81 I HA 0.273 4.444 4.170 0.001 0.000 0.292 81 I C -0.375 175.522 176.117 -0.366 0.000 1.066 81 I CA -0.677 60.461 61.300 -0.271 0.000 1.053 81 I CB 2.478 40.282 38.000 -0.326 0.000 1.241 81 I HN 0.302 nan 8.210 nan 0.000 0.421 82 T N 4.226 118.518 114.554 -0.436 0.000 2.823 82 T HA 0.611 4.962 4.350 0.001 0.000 0.279 82 T C -1.045 173.352 174.700 -0.504 0.000 0.998 82 T CA -0.446 61.447 62.100 -0.344 0.000 0.994 82 T CB 0.850 69.598 68.868 -0.201 0.000 0.960 82 T HN 0.195 nan 8.240 nan 0.000 0.448 83 Y N 0.727 120.987 120.300 -0.068 0.000 2.562 83 Y HA 0.570 5.120 4.550 0.000 0.000 0.343 83 Y C 0.597 176.446 175.900 -0.085 0.000 1.025 83 Y CA -1.170 56.880 58.100 -0.085 0.000 1.082 83 Y CB 1.676 40.080 38.460 -0.094 0.000 1.264 83 Y HN 0.559 nan 8.280 nan 0.000 0.478 84 E N 0.240 120.480 120.200 0.068 0.000 2.256 84 E HA 0.739 5.089 4.350 0.001 0.000 0.267 84 E C -0.749 175.843 176.600 -0.014 0.000 0.892 84 E CA -0.929 55.482 56.400 0.018 0.000 0.775 84 E CB 2.598 32.297 29.700 -0.001 0.000 1.207 84 E HN 0.831 nan 8.360 nan 0.000 0.420 85 G N 1.449 110.282 108.800 0.055 0.000 2.692 85 G HA2 0.566 4.526 3.960 0.001 0.000 0.291 85 G HA3 0.566 4.526 3.960 0.001 0.000 0.291 85 G C -1.373 173.659 174.900 0.219 0.000 1.423 85 G CA -0.666 44.485 45.100 0.085 0.000 0.843 85 G HN 0.280 nan 8.290 nan 0.000 0.486 86 K N -0.753 119.797 120.400 0.251 0.000 2.443 86 K HA 0.850 5.170 4.320 0.001 0.000 0.251 86 K C -0.674 176.045 176.600 0.198 0.000 0.972 86 K CA -0.765 55.640 56.287 0.196 0.000 0.833 86 K CB 2.755 35.328 32.500 0.121 0.000 1.317 86 K HN 0.882 nan 8.250 nan 0.000 0.441 87 A N 1.187 124.064 122.820 0.096 0.000 2.609 87 A HA 0.478 4.798 4.320 0.001 0.000 0.291 87 A C -1.066 176.457 177.584 -0.100 0.000 1.096 87 A CA -0.970 51.063 52.037 -0.005 0.000 0.684 87 A CB 0.825 19.802 19.000 -0.039 0.000 1.282 87 A HN 0.687 nan 8.150 nan 0.000 0.412 88 N N -0.273 118.255 118.700 -0.286 0.000 2.206 88 N HA 0.135 4.875 4.740 0.001 0.000 0.226 88 N C -0.110 175.102 175.510 -0.496 0.000 1.272 88 N CA 1.157 53.866 53.050 -0.568 0.000 0.863 88 N CB -0.527 37.290 38.487 -1.117 0.000 1.092 88 N HN 0.855 nan 8.380 nan 0.000 0.440 89 F N -2.265 117.698 119.950 0.022 0.000 3.018 89 F HA -0.168 4.360 4.527 0.001 0.000 0.287 89 F C 1.393 177.208 175.800 0.026 0.000 0.813 89 F CA 0.825 58.837 58.000 0.020 0.000 1.209 89 F CB -2.338 36.670 39.000 0.015 0.000 1.321 89 F HN 0.704 nan 8.300 nan 0.000 0.477 90 G N -0.655 108.217 108.800 0.120 0.000 2.225 90 G HA2 -0.139 3.821 3.960 0.001 0.000 0.267 90 G HA3 -0.139 3.821 3.960 0.001 0.000 0.267 90 G C 0.040 175.004 174.900 0.106 0.000 1.024 90 G CA 0.008 45.165 45.100 0.096 0.000 0.784 90 G HN 0.771 nan 8.290 nan 0.000 0.507 91 V N 0.726 120.711 119.914 0.118 0.000 2.583 91 V HA 0.577 4.697 4.120 0.001 0.000 0.287 91 V C 0.853 177.039 176.094 0.153 0.000 1.051 91 V CA -0.152 62.230 62.300 0.137 0.000 1.010 91 V CB 1.549 33.455 31.823 0.139 0.000 0.988 91 V HN 0.331 nan 8.190 nan 0.000 0.478 92 L N 6.174 127.522 121.223 0.207 0.000 2.362 92 L HA 0.653 4.993 4.340 0.001 0.000 0.275 92 L C -0.775 176.296 176.870 0.336 0.000 0.998 92 L CA -0.420 54.590 54.840 0.283 0.000 0.820 92 L CB 1.963 44.231 42.059 0.348 0.000 1.270 92 L HN 0.464 nan 8.230 nan 0.000 0.415 93 I N 3.994 124.716 120.570 0.253 0.000 2.498 93 I HA 0.419 4.589 4.170 0.001 0.000 0.290 93 I C -0.690 175.464 176.117 0.061 0.000 1.032 93 I CA -0.471 60.938 61.300 0.182 0.000 1.073 93 I CB 2.445 40.586 38.000 0.235 0.000 1.251 93 I HN 0.336 nan 8.210 nan 0.000 0.426 94 I N 6.696 127.229 120.570 -0.062 0.000 2.382 94 I HA 0.407 4.577 4.170 0.001 0.000 0.285 94 I C -0.484 175.619 176.117 -0.023 0.000 1.007 94 I CA -0.438 60.789 61.300 -0.122 0.000 1.142 94 I CB 1.469 39.262 38.000 -0.345 0.000 1.289 94 I HN 0.536 nan 8.210 nan 0.000 0.453 95 M N 6.010 125.628 119.600 0.029 0.000 2.149 95 M HA 0.379 4.860 4.480 0.001 0.000 0.342 95 M C -0.225 176.103 176.300 0.047 0.000 1.068 95 M CA -0.283 55.048 55.300 0.052 0.000 0.991 95 M CB 1.729 34.417 32.600 0.147 0.000 1.596 95 M HN 0.347 nan 8.290 nan 0.000 0.439 96 E N 2.489 122.684 120.200 -0.009 0.000 2.151 96 E HA 0.549 4.900 4.350 0.001 0.000 0.275 96 E C -1.280 175.327 176.600 0.012 0.000 0.936 96 E CA -0.630 55.762 56.400 -0.013 0.000 0.777 96 E CB 1.668 31.357 29.700 -0.018 0.000 1.108 96 E HN 0.654 nan 8.360 nan 0.000 0.401 97 C N 3.015 122.331 119.300 0.027 0.000 2.898 97 C HA 0.565 5.025 4.460 0.001 0.000 0.304 97 C C -0.439 174.566 174.990 0.025 0.000 1.237 97 C CA -0.821 58.231 59.018 0.057 0.000 1.529 97 C CB 1.036 28.873 27.740 0.162 0.000 2.021 97 C HN 0.713 nan 8.230 nan 0.000 0.474 98 M N 2.282 121.900 119.600 0.029 0.000 2.142 98 M HA 0.546 5.026 4.480 0.001 0.000 0.299 98 M C -0.532 175.785 176.300 0.029 0.000 0.960 98 M CA 0.119 55.428 55.300 0.016 0.000 0.920 98 M CB 1.907 34.511 32.600 0.008 0.000 1.541 98 M HN 0.786 nan 8.290 nan 0.000 0.429 99 T N -0.172 114.400 114.554 0.029 0.000 2.883 99 T HA 0.376 4.727 4.350 0.001 0.000 0.301 99 T C -0.847 173.866 174.700 0.022 0.000 1.158 99 T CA -0.615 61.505 62.100 0.033 0.000 1.007 99 T CB 1.405 70.304 68.868 0.053 0.000 1.186 99 T HN 0.795 nan 8.240 nan 0.000 0.499 100 D N 1.957 122.369 120.400 0.019 0.000 2.427 100 D HA 0.238 4.878 4.640 0.001 0.000 0.224 100 D C 0.129 176.436 176.300 0.012 0.000 1.157 100 D CA -0.257 53.751 54.000 0.012 0.000 0.828 100 D CB -0.162 40.644 40.800 0.010 0.000 0.974 100 D HN 0.362 nan 8.370 nan 0.000 0.498 101 N N 0.255 118.965 118.700 0.017 0.000 3.560 101 N HA 0.086 4.826 4.740 0.001 0.000 0.183 101 N C -2.506 173.019 175.510 0.025 0.000 1.495 101 N CA -0.744 52.315 53.050 0.015 0.000 0.793 101 N CB 1.139 39.631 38.487 0.007 0.000 1.681 101 N HN -0.243 nan 8.380 nan 0.000 0.667 102 P HA -0.096 nan 4.420 nan 0.000 0.217 102 P C 1.120 178.452 177.300 0.054 0.000 1.148 102 P CA 1.485 64.629 63.100 0.074 0.000 0.828 102 P CB 0.425 32.163 31.700 0.063 0.000 0.783 103 T N -1.121 113.444 114.554 0.018 0.000 2.708 103 T HA -0.158 4.193 4.350 0.001 0.000 0.266 103 T C 1.882 176.562 174.700 -0.033 0.000 1.037 103 T CA 1.107 63.203 62.100 -0.007 0.000 1.146 103 T CB -0.428 68.434 68.868 -0.010 0.000 0.865 103 T HN 0.140 nan 8.240 nan 0.000 0.435 104 R N 0.505 120.989 120.500 -0.027 0.000 2.073 104 R HA -0.121 4.220 4.340 0.001 0.000 0.234 104 R C 2.409 178.665 176.300 -0.074 0.000 1.134 104 R CA 1.786 57.860 56.100 -0.044 0.000 0.952 104 R CB -0.593 29.693 30.300 -0.023 0.000 0.850 104 R HN 0.331 nan 8.270 nan 0.000 0.433 105 T N 1.664 116.189 114.554 -0.049 0.000 2.622 105 T HA -0.203 4.148 4.350 0.001 0.000 0.266 105 T C 1.768 176.324 174.700 -0.240 0.000 1.047 105 T CA 1.574 63.626 62.100 -0.080 0.000 1.159 105 T CB -0.349 68.538 68.868 0.032 0.000 0.863 105 T HN 0.246 nan 8.240 nan 0.000 0.422 106 I N 1.513 121.928 120.570 -0.257 0.000 2.335 106 I HA -0.118 4.053 4.170 0.001 0.000 0.251 106 I C 2.411 178.340 176.117 -0.313 0.000 1.129 106 I CA 1.083 62.133 61.300 -0.416 0.000 1.402 106 I CB -0.607 37.272 38.000 -0.203 0.000 1.069 106 I HN 0.210 nan 8.210 nan 0.000 0.424 107 A N 0.277 122.967 122.820 -0.217 0.000 1.873 107 A HA -0.169 4.151 4.320 0.001 0.000 0.215 107 A C 2.127 179.547 177.584 -0.274 0.000 1.186 107 A CA 1.775 53.695 52.037 -0.195 0.000 0.616 107 A CB -0.809 18.112 19.000 -0.132 0.000 0.823 107 A HN 0.524 nan 8.150 nan 0.000 0.442 108 N N 0.332 118.838 118.700 -0.324 0.000 2.120 108 N HA -0.083 4.657 4.740 0.001 0.000 0.188 108 N C 1.742 176.671 175.510 -0.969 0.000 1.024 108 N CA 1.300 54.018 53.050 -0.554 0.000 0.852 108 N CB -0.518 37.736 38.487 -0.387 0.000 1.003 108 N HN 0.480 nan 8.380 nan 0.000 0.424 109 L N 1.236 122.098 121.223 -0.602 0.000 2.012 109 L HA -0.177 4.163 4.340 0.001 0.000 0.210 109 L C 2.241 178.980 176.870 -0.218 0.000 1.073 109 L CA 1.353 55.977 54.840 -0.361 0.000 0.748 109 L CB -0.364 41.496 42.059 -0.332 0.000 0.891 109 L HN 0.153 nan 8.230 nan 0.000 0.431 110 K N -0.176 120.055 120.400 -0.281 0.000 2.147 110 K HA -0.163 4.157 4.320 0.001 0.000 0.205 110 K C 2.298 178.853 176.600 -0.075 0.000 1.049 110 K CA 1.635 57.826 56.287 -0.161 0.000 0.936 110 K CB -0.143 32.251 32.500 -0.177 0.000 0.722 110 K HN 0.374 nan 8.250 nan 0.000 0.446 111 S N -0.178 115.400 115.700 -0.203 0.000 2.428 111 S HA -0.119 4.351 4.470 0.001 0.000 0.230 111 S C 1.860 176.483 174.600 0.038 0.000 1.014 111 S CA 0.547 58.673 58.200 -0.122 0.000 0.957 111 S CB -0.429 62.654 63.200 -0.195 0.000 0.784 111 S HN 0.377 nan 8.310 nan 0.000 0.499 112 Y N -0.201 120.151 120.300 0.088 0.000 2.206 112 Y HA 0.075 4.625 4.550 0.001 0.000 0.292 112 Y C 2.111 178.037 175.900 0.043 0.000 1.123 112 Y CA 0.628 58.763 58.100 0.058 0.000 1.142 112 Y CB -0.352 38.150 38.460 0.070 0.000 1.006 112 Y HN 0.232 nan 8.280 nan 0.000 0.518 113 F N 0.497 120.507 119.950 0.099 0.000 2.206 113 F HA -0.137 4.390 4.527 0.000 0.000 0.298 113 F C 1.211 177.019 175.800 0.014 0.000 1.090 113 F CA 1.043 59.067 58.000 0.039 0.000 1.323 113 F CB -0.721 38.283 39.000 0.006 0.000 1.028 113 F HN -0.038 nan 8.300 nan 0.000 0.492 114 N N 0.207 119.018 118.700 0.186 0.000 2.542 114 N HA -0.011 4.730 4.740 0.001 0.000 0.234 114 N C 1.126 176.673 175.510 0.061 0.000 1.257 114 N CA 0.287 53.391 53.050 0.090 0.000 0.883 114 N CB -0.154 38.361 38.487 0.047 0.000 1.197 114 N HN 0.277 nan 8.380 nan 0.000 0.488 115 K N -1.170 119.266 120.400 0.060 0.000 2.562 115 K HA 0.071 4.391 4.320 0.001 0.000 0.218 115 K C -0.332 176.272 176.600 0.006 0.000 1.374 115 K CA 0.169 56.477 56.287 0.036 0.000 0.996 115 K CB 0.792 33.326 32.500 0.056 0.000 1.127 115 K HN 0.077 nan 8.250 nan 0.000 0.603 116 T N 1.224 115.772 114.554 -0.009 0.000 2.791 116 T HA 0.293 4.643 4.350 0.001 0.000 0.288 116 T C -1.070 173.610 174.700 -0.034 0.000 0.999 116 T CA -0.553 61.520 62.100 -0.044 0.000 0.952 116 T CB 1.282 70.084 68.868 -0.109 0.000 0.938 116 T HN 0.018 nan 8.240 nan 0.000 0.444 117 Q N 2.760 122.540 119.800 -0.033 0.000 2.263 117 Q HA 0.446 4.786 4.340 0.001 0.000 0.289 117 Q C 1.527 177.490 176.000 -0.062 0.000 1.061 117 Q CA 1.389 57.172 55.803 -0.034 0.000 0.927 117 Q CB 0.198 28.918 28.738 -0.030 0.000 1.154 117 Q HN 1.117 nan 8.270 nan 0.000 0.378 118 G N 0.582 109.356 108.800 -0.042 0.000 2.176 118 G HA2 -0.187 3.774 3.960 0.001 0.000 0.253 118 G HA3 -0.187 3.774 3.960 0.001 0.000 0.253 118 G C 0.137 175.020 174.900 -0.029 0.000 0.979 118 G CA -0.097 44.967 45.100 -0.059 0.000 0.641 118 G HN 0.981 nan 8.290 nan 0.000 0.530 119 A N -0.335 122.493 122.820 0.014 0.000 2.325 119 A HA 1.018 5.339 4.320 0.001 0.000 0.333 119 A C 0.258 178.028 177.584 0.309 0.000 1.155 119 A CA 0.599 52.706 52.037 0.117 0.000 0.814 119 A CB 1.675 20.648 19.000 -0.045 0.000 1.206 119 A HN 2.091 nan 8.150 nan 0.000 0.482 120 S N 1.202 117.182 115.700 0.468 0.000 2.558 120 S HA 0.500 4.970 4.470 0.001 0.000 0.277 120 S C -0.764 173.772 174.600 -0.107 0.000 1.143 120 S CA -0.568 57.764 58.200 0.219 0.000 0.865 120 S CB 0.366 63.611 63.200 0.075 0.000 1.102 120 S HN 1.539 nan 8.310 nan 0.000 0.454 121 I N 3.204 123.494 120.570 -0.467 0.000 2.529 121 I HA 0.646 4.816 4.170 0.001 0.000 0.284 121 I C -0.267 175.731 176.117 -0.197 0.000 1.082 121 I CA -0.555 60.437 61.300 -0.513 0.000 1.406 121 I CB 0.879 38.545 38.000 -0.557 0.000 1.405 121 I HN 0.770 nan 8.210 nan 0.000 0.548 122 V N 4.967 124.811 119.914 -0.117 0.000 2.960 122 V HA 0.711 4.831 4.120 0.001 0.000 0.315 122 V C -2.531 173.544 176.094 -0.032 0.000 1.087 122 V CA -2.071 60.200 62.300 -0.048 0.000 0.982 122 V CB 1.092 32.910 31.823 -0.008 0.000 1.039 122 V HN 0.703 nan 8.190 nan 0.000 0.437 123 P HA 0.100 nan 4.420 nan 0.000 0.266 123 P C -0.527 176.760 177.300 -0.022 0.000 1.195 123 P CA 0.043 63.133 63.100 -0.018 0.000 0.768 123 P CB 0.224 31.915 31.700 -0.015 0.000 0.838 124 N N 1.146 119.825 118.700 -0.034 0.000 2.412 124 N HA 0.255 4.995 4.740 0.001 0.000 0.254 124 N C 1.645 177.121 175.510 -0.057 0.000 1.232 124 N CA 1.857 54.873 53.050 -0.056 0.000 0.880 124 N CB -0.282 38.154 38.487 -0.086 0.000 1.076 124 N HN 0.761 nan 8.380 nan 0.000 0.458 125 G N 0.032 108.791 108.800 -0.069 0.000 2.259 125 G HA2 -0.298 3.662 3.960 0.001 0.000 0.217 125 G HA3 -0.298 3.662 3.960 0.001 0.000 0.217 125 G C 1.258 176.128 174.900 -0.049 0.000 1.001 125 G CA 0.355 45.406 45.100 -0.082 0.000 0.627 125 G HN 0.490 nan 8.290 nan 0.000 0.501 126 S N -0.061 115.630 115.700 -0.015 0.000 2.400 126 S HA 0.004 4.475 4.470 0.001 0.000 0.232 126 S C 1.737 176.365 174.600 0.046 0.000 1.025 126 S CA 1.495 59.707 58.200 0.019 0.000 0.993 126 S CB -0.104 63.111 63.200 0.024 0.000 0.808 126 S HN 0.318 nan 8.310 nan 0.000 0.478 127 L N 1.343 122.596 121.223 0.050 0.000 2.653 127 L HA 0.319 4.659 4.340 0.001 0.000 0.231 127 L C 0.681 177.601 176.870 0.083 0.000 1.153 127 L CA 0.116 55.033 54.840 0.127 0.000 0.933 127 L CB -0.713 41.478 42.059 0.221 0.000 1.175 127 L HN 0.193 nan 8.230 nan 0.000 0.473 128 E N -0.282 119.877 120.200 -0.068 0.000 2.452 128 E HA -0.104 4.246 4.350 0.001 0.000 0.261 128 E C 0.123 176.582 176.600 -0.235 0.000 0.987 128 E CA 0.197 56.389 56.400 -0.347 0.000 0.926 128 E CB 0.206 29.527 29.700 -0.632 0.000 0.934 128 E HN 0.196 nan 8.360 nan 0.000 0.452 129 F N 0.848 120.832 119.950 0.056 0.000 2.748 129 F HA -0.296 4.231 4.527 0.000 0.000 0.370 129 F C 0.993 176.803 175.800 0.016 0.000 0.620 129 F CA 0.510 58.529 58.000 0.033 0.000 1.233 129 F CB -1.186 37.824 39.000 0.017 0.000 1.708 129 F HN 0.573 nan 8.300 nan 0.000 0.298 130 M N -1.685 118.002 119.600 0.145 0.000 2.492 130 M HA 0.309 4.790 4.480 0.001 0.000 0.255 130 M C 0.231 176.380 176.300 -0.252 0.000 1.139 130 M CA 0.879 56.164 55.300 -0.024 0.000 1.096 130 M CB -0.386 32.206 32.600 -0.013 0.000 1.360 130 M HN 0.055 nan 8.290 nan 0.000 0.480 131 F N -0.300 119.658 119.950 0.013 0.000 2.603 131 F HA 0.379 4.906 4.527 0.000 0.000 0.317 131 F C -0.116 175.670 175.800 -0.024 0.000 1.066 131 F CA -0.978 57.015 58.000 -0.013 0.000 0.941 131 F CB 1.524 40.501 39.000 -0.039 0.000 1.291 131 F HN -0.090 nan 8.300 nan 0.000 0.472 132 N N 0.309 119.112 118.700 0.172 0.000 2.284 132 N HA 0.527 5.268 4.740 0.001 0.000 0.300 132 N C -1.398 174.136 175.510 0.040 0.000 1.047 132 N CA -0.998 52.104 53.050 0.086 0.000 0.821 132 N CB 1.942 40.471 38.487 0.071 0.000 1.337 132 N HN 0.369 nan 8.380 nan 0.000 0.482 133 R N 1.866 122.373 120.500 0.010 0.000 2.202 133 R HA 0.319 4.660 4.340 0.001 0.000 0.334 133 R C -1.131 175.232 176.300 0.105 0.000 1.036 133 R CA -0.123 55.966 56.100 -0.020 0.000 0.878 133 R CB 0.322 30.529 30.300 -0.154 0.000 1.067 133 R HN 0.401 nan 8.270 nan 0.000 0.457 134 K N 1.095 121.549 120.400 0.089 0.000 2.385 134 K HA 0.459 4.780 4.320 0.001 0.000 0.248 134 K C -1.034 175.673 176.600 0.178 0.000 0.955 134 K CA -0.537 55.836 56.287 0.145 0.000 0.816 134 K CB 2.275 34.835 32.500 0.101 0.000 1.250 134 K HN 0.415 nan 8.250 nan 0.000 0.434 135 S N 0.869 116.718 115.700 0.248 0.000 2.489 135 S HA 0.424 4.895 4.470 0.001 0.000 0.277 135 S C -0.838 173.920 174.600 0.265 0.000 1.230 135 S CA -0.729 57.671 58.200 0.333 0.000 1.053 135 S CB 0.597 64.116 63.200 0.531 0.000 0.955 135 S HN 0.252 nan 8.310 nan 0.000 0.488 136 V N 4.974 124.950 119.914 0.103 0.000 2.443 136 V HA 0.471 4.591 4.120 0.001 0.000 0.293 136 V C -1.149 174.888 176.094 -0.094 0.000 1.021 136 V CA -0.612 61.744 62.300 0.094 0.000 0.848 136 V CB 0.779 32.642 31.823 0.067 0.000 0.998 136 V HN 0.752 nan 8.190 nan 0.000 0.424 137 F N 2.353 122.324 119.950 0.035 0.000 2.444 137 F HA 0.536 5.063 4.527 0.001 0.000 0.342 137 F C 0.654 176.416 175.800 -0.064 0.000 1.121 137 F CA -0.612 57.320 58.000 -0.114 0.000 0.997 137 F CB 1.609 40.392 39.000 -0.362 0.000 1.130 137 F HN 0.423 nan 8.300 nan 0.000 0.454 138 E N 2.395 122.618 120.200 0.038 0.000 2.175 138 E HA 0.477 4.827 4.350 0.001 0.000 0.278 138 E C -1.194 175.425 176.600 0.031 0.000 0.969 138 E CA -0.599 55.832 56.400 0.052 0.000 0.796 138 E CB 2.214 31.931 29.700 0.029 0.000 1.104 138 E HN 0.623 nan 8.360 nan 0.000 0.395 139 C N 3.613 122.963 119.300 0.084 0.000 2.802 139 C HA 0.489 4.949 4.460 0.001 0.000 0.307 139 C C -1.081 173.958 174.990 0.082 0.000 1.222 139 C CA -0.703 58.372 59.018 0.096 0.000 1.580 139 C CB 0.666 28.535 27.740 0.215 0.000 2.119 139 C HN 0.677 nan 8.230 nan 0.000 0.479 140 L N 3.956 125.219 121.223 0.067 0.000 2.319 140 L HA 0.351 4.691 4.340 0.001 0.000 0.280 140 L C 1.443 178.346 176.870 0.055 0.000 1.099 140 L CA 0.388 55.260 54.840 0.053 0.000 0.828 140 L CB 0.891 42.975 42.059 0.041 0.000 1.150 140 L HN 0.851 nan 8.230 nan 0.000 0.442 141 K N 2.787 123.215 120.400 0.048 0.000 2.160 141 K HA -0.186 4.134 4.320 0.001 0.000 0.206 141 K C 1.271 177.892 176.600 0.034 0.000 1.047 141 K CA 1.770 58.082 56.287 0.042 0.000 0.930 141 K CB 0.033 32.554 32.500 0.035 0.000 0.720 141 K HN 0.671 nan 8.250 nan 0.000 0.450 142 N N 0.337 119.056 118.700 0.031 0.000 2.396 142 N HA -0.073 4.667 4.740 0.001 0.000 0.180 142 N C 1.148 176.675 175.510 0.027 0.000 1.028 142 N CA 0.805 53.870 53.050 0.025 0.000 0.893 142 N CB 0.054 38.554 38.487 0.022 0.000 0.967 142 N HN 0.224 nan 8.380 nan 0.000 0.440 143 E N 0.175 120.396 120.200 0.035 0.000 2.107 143 E HA -0.008 4.342 4.350 0.001 0.000 0.191 143 E C 2.015 178.637 176.600 0.036 0.000 0.982 143 E CA 0.418 56.840 56.400 0.037 0.000 0.809 143 E CB -0.304 29.426 29.700 0.050 0.000 0.756 143 E HN 0.119 nan 8.360 nan 0.000 0.459 144 V N 1.945 121.883 119.914 0.040 0.000 2.295 144 V HA -0.257 3.864 4.120 0.001 0.000 0.246 144 V C 2.091 178.195 176.094 0.016 0.000 1.049 144 V CA 2.042 64.359 62.300 0.030 0.000 1.024 144 V CB -0.581 31.262 31.823 0.033 0.000 0.648 144 V HN 0.280 nan 8.190 nan 0.000 0.447 145 E N 0.362 120.572 120.200 0.017 0.000 2.204 145 E HA -0.242 4.108 4.350 0.001 0.000 0.194 145 E C 2.032 178.637 176.600 0.008 0.000 0.989 145 E CA 1.228 57.634 56.400 0.010 0.000 0.824 145 E CB -0.345 29.362 29.700 0.012 0.000 0.756 145 E HN 0.657 nan 8.360 nan 0.000 0.477 146 N N 1.643 120.350 118.700 0.012 0.000 2.036 146 N HA -0.168 4.573 4.740 0.001 0.000 0.195 146 N C 1.593 177.106 175.510 0.006 0.000 1.037 146 N CA 1.218 54.274 53.050 0.010 0.000 0.855 146 N CB -0.149 38.347 38.487 0.014 0.000 1.033 146 N HN 0.186 nan 8.380 nan 0.000 0.423 147 L N -0.587 120.638 121.223 0.004 0.000 2.737 147 L HA 0.322 4.662 4.340 0.001 0.000 0.236 147 L C -0.388 176.479 176.870 -0.006 0.000 1.219 147 L CA -0.466 54.373 54.840 -0.002 0.000 1.021 147 L CB -0.888 41.168 42.059 -0.005 0.000 1.291 147 L HN 0.094 nan 8.230 nan 0.000 0.470 148 K N 0.629 121.027 120.400 -0.003 0.000 4.444 148 K HA -0.147 4.173 4.320 0.001 0.000 0.281 148 K C -0.765 175.828 176.600 -0.011 0.000 0.817 148 K CA 0.988 57.271 56.287 -0.006 0.000 0.793 148 K CB -2.080 30.416 32.500 -0.006 0.000 1.784 148 K HN 0.607 nan 8.250 nan 0.000 0.424 149 L N -1.658 119.558 121.223 -0.011 0.000 2.436 149 L HA 0.587 4.927 4.340 0.001 0.000 0.268 149 L C 0.044 176.907 176.870 -0.012 0.000 0.974 149 L CA -0.704 54.126 54.840 -0.016 0.000 0.826 149 L CB 2.050 44.094 42.059 -0.024 0.000 1.291 149 L HN 0.321 nan 8.230 nan 0.000 0.406 150 S N 2.321 118.013 115.700 -0.013 0.000 2.608 150 S HA 0.410 4.881 4.470 0.001 0.000 0.261 150 S C 1.062 175.661 174.600 -0.002 0.000 1.314 150 S CA -0.648 57.548 58.200 -0.007 0.000 0.992 150 S CB 0.647 63.840 63.200 -0.011 0.000 0.935 150 S HN 0.789 nan 8.310 nan 0.000 0.564 151 L N 0.244 121.471 121.223 0.006 0.000 2.291 151 L HA -0.047 4.293 4.340 0.001 0.000 0.214 151 L C 2.414 179.295 176.870 0.018 0.000 1.120 151 L CA 1.101 55.949 54.840 0.013 0.000 0.799 151 L CB -0.660 41.411 42.059 0.020 0.000 0.925 151 L HN 0.708 nan 8.230 nan 0.000 0.446 152 E N -0.057 120.152 120.200 0.016 0.000 2.107 152 E HA -0.165 4.185 4.350 0.001 0.000 0.191 152 E C 1.737 178.366 176.600 0.049 0.000 0.982 152 E CA 0.928 57.345 56.400 0.029 0.000 0.809 152 E CB 0.013 29.715 29.700 0.005 0.000 0.756 152 E HN 0.336 nan 8.360 nan 0.000 0.459 153 D N 0.127 120.539 120.400 0.020 0.000 2.149 153 D HA -0.102 4.538 4.640 0.001 0.000 0.201 153 D C 1.904 178.234 176.300 0.051 0.000 0.972 153 D CA 0.482 54.502 54.000 0.034 0.000 0.835 153 D CB -0.085 40.709 40.800 -0.010 0.000 0.966 153 D HN 0.077 nan 8.370 nan 0.000 0.476 154 L N 1.374 122.598 121.223 0.002 0.000 2.046 154 L HA -0.133 4.207 4.340 0.001 0.000 0.208 154 L C 2.110 178.949 176.870 -0.051 0.000 1.077 154 L CA 1.804 56.611 54.840 -0.056 0.000 0.747 154 L CB -0.458 41.564 42.059 -0.063 0.000 0.896 154 L HN -0.051 nan 8.230 nan 0.000 0.432 155 E N -1.374 118.833 120.200 0.011 0.000 2.046 155 E HA -0.270 4.081 4.350 0.001 0.000 0.190 155 E C 2.182 178.808 176.600 0.044 0.000 0.982 155 E CA 1.176 57.587 56.400 0.018 0.000 0.800 155 E CB -0.434 29.293 29.700 0.044 0.000 0.756 155 E HN 0.479 nan 8.360 nan 0.000 0.449 156 F N 1.101 121.030 119.950 -0.036 0.000 2.126 156 F HA -0.147 4.381 4.527 0.001 0.000 0.299 156 F C 2.015 177.804 175.800 -0.019 0.000 1.096 156 F CA 1.692 59.678 58.000 -0.022 0.000 1.255 156 F CB -0.392 38.596 39.000 -0.020 0.000 0.997 156 F HN 0.140 nan 8.300 nan 0.000 0.479 157 A N 0.511 123.402 122.820 0.118 0.000 1.855 157 A HA -0.110 4.210 4.320 0.001 0.000 0.215 157 A C 2.152 179.710 177.584 -0.042 0.000 1.191 157 A CA 1.671 53.723 52.037 0.025 0.000 0.613 157 A CB -1.200 17.791 19.000 -0.015 0.000 0.829 157 A HN 0.444 nan 8.150 nan 0.000 0.442 158 L N 0.260 121.415 121.223 -0.114 0.000 2.551 158 L HA -0.040 4.300 4.340 0.001 0.000 0.228 158 L C 1.806 178.661 176.870 -0.025 0.000 1.153 158 L CA -0.089 54.684 54.840 -0.110 0.000 0.851 158 L CB -0.314 41.583 42.059 -0.270 0.000 0.959 158 L HN 0.332 nan 8.230 nan 0.000 0.451 159 I N 0.103 120.624 120.570 -0.081 0.000 2.493 159 I HA -0.228 3.942 4.170 0.001 0.000 0.254 159 I C 1.639 177.692 176.117 -0.106 0.000 1.160 159 I CA 1.418 62.655 61.300 -0.105 0.000 1.445 159 I CB -0.589 37.300 38.000 -0.186 0.000 1.086 159 I HN 0.303 nan 8.210 nan 0.000 0.433 160 D N -0.689 119.651 120.400 -0.101 0.000 2.349 160 D HA -0.064 4.577 4.640 0.001 0.000 0.215 160 D C 0.977 177.071 176.300 -0.343 0.000 1.016 160 D CA 0.665 54.539 54.000 -0.210 0.000 0.870 160 D CB 0.156 40.800 40.800 -0.260 0.000 0.917 160 D HN 0.387 nan 8.370 nan 0.000 0.524 161 Y N -0.652 119.566 120.300 -0.137 0.000 2.681 161 Y HA 0.349 4.899 4.550 0.001 0.000 0.267 161 Y C 1.637 177.475 175.900 -0.104 0.000 1.166 161 Y CA -0.213 57.811 58.100 -0.126 0.000 1.209 161 Y CB 1.185 39.543 38.460 -0.169 0.000 1.161 161 Y HN -0.014 nan 8.280 nan 0.000 0.534 162 G N 0.563 109.369 108.800 0.010 0.000 2.179 162 G HA2 -0.279 3.681 3.960 0.001 0.000 0.220 162 G HA3 -0.279 3.681 3.960 0.001 0.000 0.220 162 G C 0.058 174.980 174.900 0.037 0.000 0.990 162 G CA -0.197 44.917 45.100 0.022 0.000 0.646 162 G HN 0.311 nan 8.290 nan 0.000 0.517 163 L N 0.804 122.039 121.223 0.019 0.000 2.499 163 L HA 0.474 4.815 4.340 0.001 0.000 0.273 163 L C 1.226 178.116 176.870 0.033 0.000 1.195 163 L CA 0.501 55.359 54.840 0.028 0.000 0.882 163 L CB 0.463 42.517 42.059 -0.009 0.000 1.133 163 L HN 0.327 nan 8.230 nan 0.000 0.483 164 E N 3.084 123.319 120.200 0.058 0.000 2.399 164 E HA 0.090 4.440 4.350 0.001 0.000 0.205 164 E C -0.681 175.949 176.600 0.050 0.000 0.906 164 E CA 0.170 56.600 56.400 0.051 0.000 0.998 164 E CB 0.615 30.354 29.700 0.065 0.000 1.002 164 E HN 0.784 nan 8.360 nan 0.000 0.501 165 E N 0.340 120.578 120.200 0.064 0.000 2.388 165 E HA 0.421 4.771 4.350 0.001 0.000 0.280 165 E C -1.514 175.130 176.600 0.074 0.000 1.019 165 E CA -0.657 55.780 56.400 0.062 0.000 0.806 165 E CB 1.469 31.206 29.700 0.063 0.000 1.246 165 E HN -0.053 nan 8.360 nan 0.000 0.443 166 L N 1.444 122.705 121.223 0.064 0.000 2.376 166 L HA 0.564 4.904 4.340 0.001 0.000 0.275 166 L C -1.064 175.845 176.870 0.064 0.000 0.987 166 L CA -0.325 54.557 54.840 0.070 0.000 0.828 166 L CB 1.590 43.682 42.059 0.054 0.000 1.249 166 L HN 0.775 nan 8.230 nan 0.000 0.409 167 E N 3.347 123.591 120.200 0.073 0.000 2.277 167 E HA 0.388 4.738 4.350 0.001 0.000 0.266 167 E C -1.362 175.275 176.600 0.062 0.000 0.901 167 E CA -0.695 55.742 56.400 0.062 0.000 0.782 167 E CB 1.980 31.718 29.700 0.064 0.000 1.228 167 E HN 0.585 nan 8.360 nan 0.000 0.424 168 E N 1.538 121.769 120.200 0.050 0.000 2.171 168 E HA 0.405 4.756 4.350 0.001 0.000 0.271 168 E C -1.495 175.131 176.600 0.042 0.000 0.916 168 E CA -0.733 55.695 56.400 0.047 0.000 0.774 168 E CB 1.993 31.716 29.700 0.039 0.000 1.128 168 E HN 0.139 nan 8.360 nan 0.000 0.403 169 V N 4.647 124.587 119.914 0.043 0.000 2.439 169 V HA 0.079 4.199 4.120 0.001 0.000 0.277 169 V C -0.546 175.568 176.094 0.033 0.000 1.008 169 V CA -0.873 61.449 62.300 0.037 0.000 0.846 169 V CB 1.253 33.100 31.823 0.040 0.000 1.031 169 V HN 0.701 nan 8.190 nan 0.000 0.441 170 E N 3.260 123.476 120.200 0.028 0.000 1.268 170 E HA -0.259 4.091 4.350 0.001 0.000 0.362 170 E C 0.861 177.476 176.600 0.025 0.000 0.598 170 E CA 1.749 58.164 56.400 0.024 0.000 1.365 170 E CB -0.182 29.529 29.700 0.019 0.000 0.354 170 E HN 1.059 nan 8.360 nan 0.000 0.382 171 D N 0.499 120.915 120.400 0.026 0.000 2.792 171 D HA -0.220 4.421 4.640 0.001 0.000 0.192 171 D C -0.320 176.000 176.300 0.033 0.000 1.007 171 D CA 2.265 56.281 54.000 0.027 0.000 1.020 171 D CB -0.448 40.366 40.800 0.023 0.000 1.089 171 D HN 0.652 nan 8.370 nan 0.000 0.438 172 K N -0.515 119.909 120.400 0.039 0.000 2.532 172 K HA 0.605 4.925 4.320 0.001 0.000 0.265 172 K C -1.103 175.533 176.600 0.060 0.000 0.948 172 K CA -1.113 55.203 56.287 0.050 0.000 0.842 172 K CB 1.600 34.128 32.500 0.047 0.000 1.392 172 K HN -0.012 nan 8.250 nan 0.000 0.436 173 I N 2.852 123.469 120.570 0.079 0.000 2.404 173 I HA 0.399 4.569 4.170 0.001 0.000 0.293 173 I C -0.250 175.940 176.117 0.122 0.000 0.992 173 I CA -0.974 60.383 61.300 0.095 0.000 1.149 173 I CB 1.238 39.302 38.000 0.106 0.000 1.315 173 I HN 0.638 nan 8.210 nan 0.000 0.446 174 I N 6.795 127.435 120.570 0.117 0.000 2.355 174 I HA 0.432 4.603 4.170 0.001 0.000 0.288 174 I C -0.287 175.930 176.117 0.165 0.000 0.999 174 I CA -0.418 60.964 61.300 0.137 0.000 1.163 174 I CB 1.733 39.796 38.000 0.104 0.000 1.316 174 I HN 0.340 nan 8.210 nan 0.000 0.454 175 I N 6.740 127.454 120.570 0.241 0.000 2.378 175 I HA 0.438 4.609 4.170 0.001 0.000 0.291 175 I C -0.069 176.221 176.117 0.288 0.000 0.992 175 I CA -0.407 61.047 61.300 0.256 0.000 1.154 175 I CB 1.202 39.405 38.000 0.337 0.000 1.315 175 I HN 0.501 nan 8.210 nan 0.000 0.448 176 R N 3.868 124.495 120.500 0.211 0.000 2.778 176 R HA 0.872 5.212 4.340 0.001 0.000 0.277 176 R C -0.352 176.061 176.300 0.188 0.000 0.977 176 R CA -0.949 55.278 56.100 0.211 0.000 0.950 176 R CB 2.277 32.666 30.300 0.148 0.000 1.165 176 R HN 0.773 nan 8.270 nan 0.000 0.474 177 G N -0.014 108.912 108.800 0.209 0.000 2.660 177 G HA2 0.117 4.078 3.960 0.001 0.000 0.290 177 G HA3 0.117 4.078 3.960 0.001 0.000 0.290 177 G C -1.517 173.489 174.900 0.177 0.000 1.432 177 G CA -0.570 44.632 45.100 0.170 0.000 0.807 177 G HN 0.536 nan 8.290 nan 0.000 0.485 178 D N -0.965 119.524 120.400 0.148 0.000 2.390 178 D HA -0.057 4.583 4.640 0.001 0.000 0.236 178 D C 0.992 177.420 176.300 0.213 0.000 1.189 178 D CA -0.129 53.970 54.000 0.164 0.000 0.887 178 D CB 0.838 41.718 40.800 0.134 0.000 1.198 178 D HN 0.360 nan 8.370 nan 0.000 0.444 179 Y N 3.368 123.731 120.300 0.105 0.000 2.097 179 Y HA -0.267 4.284 4.550 0.001 0.000 0.282 179 Y C 1.780 177.767 175.900 0.145 0.000 1.152 179 Y CA 2.303 60.467 58.100 0.107 0.000 1.136 179 Y CB -0.339 38.146 38.460 0.042 0.000 0.975 179 Y HN 0.498 nan 8.280 nan 0.000 0.498 180 N N -0.384 118.311 118.700 -0.008 0.000 2.430 180 N HA -0.139 4.601 4.740 0.001 0.000 0.186 180 N C 1.171 176.663 175.510 -0.029 0.000 1.032 180 N CA 1.042 54.027 53.050 -0.108 0.000 0.893 180 N CB -0.122 38.412 38.487 0.079 0.000 0.957 180 N HN 0.220 nan 8.380 nan 0.000 0.442 181 S N -0.142 115.591 115.700 0.054 0.000 2.631 181 S HA 0.077 4.548 4.470 0.001 0.000 0.217 181 S C 1.016 175.709 174.600 0.154 0.000 0.958 181 S CA -0.390 57.863 58.200 0.089 0.000 0.920 181 S CB -0.211 63.046 63.200 0.094 0.000 0.776 181 S HN 0.303 nan 8.310 nan 0.000 0.517 182 F N 3.318 123.286 119.950 0.030 0.000 2.025 182 F HA -0.217 4.311 4.527 0.001 0.000 0.297 182 F C 2.305 178.225 175.800 0.199 0.000 1.132 182 F CA 1.971 60.068 58.000 0.161 0.000 1.191 182 F CB -0.304 38.685 39.000 -0.019 0.000 0.963 182 F HN 0.099 nan 8.300 nan 0.000 0.481 183 K N -0.027 120.502 120.400 0.215 0.000 2.020 183 K HA -0.261 4.060 4.320 0.001 0.000 0.212 183 K C 2.148 178.770 176.600 0.036 0.000 1.050 183 K CA 1.976 58.333 56.287 0.117 0.000 0.929 183 K CB -0.704 31.869 32.500 0.121 0.000 0.714 183 K HN 0.337 nan 8.250 nan 0.000 0.443 184 L N 1.637 122.888 121.223 0.048 0.000 1.989 184 L HA -0.169 4.172 4.340 0.001 0.000 0.211 184 L C 2.121 179.031 176.870 0.066 0.000 1.071 184 L CA 1.595 56.476 54.840 0.068 0.000 0.749 184 L CB -0.562 41.521 42.059 0.039 0.000 0.890 184 L HN 0.304 nan 8.230 nan 0.000 0.431 185 L N -0.367 120.831 121.223 -0.042 0.000 2.043 185 L HA -0.294 4.047 4.340 0.001 0.000 0.212 185 L C 2.474 179.139 176.870 -0.341 0.000 1.075 185 L CA 1.574 56.276 54.840 -0.230 0.000 0.752 185 L CB -0.731 41.084 42.059 -0.408 0.000 0.891 185 L HN 0.475 nan 8.230 nan 0.000 0.432 186 N N -0.248 118.252 118.700 -0.334 0.000 2.149 186 N HA -0.249 4.491 4.740 0.001 0.000 0.188 186 N C 1.770 177.237 175.510 -0.070 0.000 1.019 186 N CA 1.387 54.322 53.050 -0.192 0.000 0.857 186 N CB -0.007 38.418 38.487 -0.104 0.000 0.997 186 N HN 0.435 nan 8.380 nan 0.000 0.426 187 E N 0.074 120.250 120.200 -0.039 0.000 2.051 187 E HA -0.132 4.219 4.350 0.001 0.000 0.192 187 E C 1.928 178.414 176.600 -0.189 0.000 0.991 187 E CA 1.176 57.570 56.400 -0.010 0.000 0.799 187 E CB -0.219 29.560 29.700 0.131 0.000 0.748 187 E HN 0.356 nan 8.360 nan 0.000 0.449 188 G N 0.248 108.811 108.800 -0.396 0.000 2.446 188 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 188 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 188 G C 1.282 175.828 174.900 -0.591 0.000 1.168 188 G CA 0.773 45.296 45.100 -0.960 0.000 0.771 188 G HN 0.242 nan 8.290 nan 0.000 0.551 189 F N 1.133 120.840 119.950 -0.405 0.000 2.161 189 F HA 0.011 4.538 4.527 0.001 0.000 0.300 189 F C 2.797 178.480 175.800 -0.195 0.000 1.089 189 F CA 1.637 59.469 58.000 -0.280 0.000 1.282 189 F CB -0.038 38.800 39.000 -0.269 0.000 1.010 189 F HN 0.221 nan 8.300 nan 0.000 0.485 190 E N -0.873 119.322 120.200 -0.008 0.000 2.158 190 E HA -0.108 4.242 4.350 0.001 0.000 0.191 190 E C 2.282 178.843 176.600 -0.066 0.000 0.982 190 E CA 1.042 57.431 56.400 -0.018 0.000 0.823 190 E CB -0.125 29.570 29.700 -0.008 0.000 0.766 190 E HN 0.222 nan 8.360 nan 0.000 0.468 191 S N 0.945 116.557 115.700 -0.145 0.000 2.368 191 S HA -0.053 4.417 4.470 0.001 0.000 0.224 191 S C 1.853 176.374 174.600 -0.132 0.000 1.029 191 S CA 0.762 58.874 58.200 -0.148 0.000 0.988 191 S CB -0.027 63.023 63.200 -0.250 0.000 0.838 191 S HN 0.193 nan 8.310 nan 0.000 0.462 192 L N 0.625 121.744 121.223 -0.174 0.000 2.554 192 L HA 0.165 4.505 4.340 0.001 0.000 0.226 192 L C 0.383 177.214 176.870 -0.066 0.000 1.137 192 L CA 0.298 55.059 54.840 -0.133 0.000 0.863 192 L CB -0.341 41.602 42.059 -0.194 0.000 0.985 192 L HN 0.204 nan 8.230 nan 0.000 0.451 193 K N 0.243 120.617 120.400 -0.042 0.000 3.117 193 K HA -0.199 4.121 4.320 0.001 0.000 0.269 193 K C -0.259 176.352 176.600 0.019 0.000 1.098 193 K CA 0.272 56.555 56.287 -0.006 0.000 0.785 193 K CB -1.489 31.005 32.500 -0.010 0.000 1.242 193 K HN 0.060 nan 8.250 nan 0.000 0.491 194 L N 0.967 122.219 121.223 0.049 0.000 2.255 194 L HA 0.359 4.700 4.340 0.001 0.000 0.289 194 L C -2.316 174.648 176.870 0.157 0.000 1.046 194 L CA -1.954 52.952 54.840 0.109 0.000 0.816 194 L CB 0.627 42.769 42.059 0.138 0.000 1.197 194 L HN -0.167 nan 8.230 nan 0.000 0.427 195 P HA 0.144 nan 4.420 nan 0.000 0.265 195 P C -0.813 176.510 177.300 0.039 0.000 1.193 195 P CA 0.425 63.560 63.100 0.058 0.000 0.765 195 P CB 0.387 32.112 31.700 0.042 0.000 0.823 196 I N 3.777 124.334 120.570 -0.022 0.000 2.321 196 I HA 0.099 4.270 4.170 0.001 0.000 0.291 196 I C 1.461 177.552 176.117 -0.043 0.000 0.998 196 I CA -0.508 60.731 61.300 -0.102 0.000 1.227 196 I CB 1.385 39.285 38.000 -0.166 0.000 1.368 196 I HN 0.327 nan 8.210 nan 0.000 0.466 197 L N 6.445 127.650 121.223 -0.030 0.000 2.072 197 L HA 0.127 4.467 4.340 0.001 0.000 0.205 197 L C 0.621 177.483 176.870 -0.014 0.000 1.079 197 L CA 1.799 56.636 54.840 -0.005 0.000 0.752 197 L CB -0.176 41.889 42.059 0.010 0.000 0.906 197 L HN 0.603 nan 8.230 nan 0.000 0.436 198 K N -0.696 119.681 120.400 -0.039 0.000 2.569 198 K HA 0.597 4.917 4.320 0.001 0.000 0.259 198 K C -1.977 174.546 176.600 -0.128 0.000 0.932 198 K CA -0.170 56.087 56.287 -0.050 0.000 0.833 198 K CB 1.560 34.046 32.500 -0.023 0.000 1.340 198 K HN 0.014 nan 8.250 nan 0.000 0.429 199 A N 2.020 124.746 122.820 -0.158 0.000 2.356 199 A HA 0.792 5.112 4.320 0.001 0.000 0.310 199 A C -0.967 176.539 177.584 -0.131 0.000 1.075 199 A CA -0.302 51.511 52.037 -0.373 0.000 0.746 199 A CB 1.419 20.173 19.000 -0.410 0.000 1.221 199 A HN 0.861 nan 8.150 nan 0.000 0.443 200 S N 1.201 116.825 115.700 -0.127 0.000 2.661 200 S HA 0.744 5.215 4.470 0.001 0.000 0.268 200 S C -1.523 173.048 174.600 -0.048 0.000 1.162 200 S CA -0.756 57.408 58.200 -0.061 0.000 0.817 200 S CB 0.545 63.732 63.200 -0.023 0.000 1.141 200 S HN 0.760 nan 8.310 nan 0.000 0.477 201 L N 1.306 122.486 121.223 -0.072 0.000 2.325 201 L HA 0.597 4.937 4.340 0.001 0.000 0.281 201 L C -0.282 176.597 176.870 0.015 0.000 1.004 201 L CA -0.358 54.478 54.840 -0.007 0.000 0.823 201 L CB 1.722 43.776 42.059 -0.008 0.000 1.236 201 L HN 0.689 nan 8.230 nan 0.000 0.415 202 Q N 2.907 122.670 119.800 -0.061 0.000 2.399 202 Q HA 0.554 4.895 4.340 0.001 0.000 0.276 202 Q C -0.944 174.704 176.000 -0.588 0.000 1.098 202 Q CA -1.082 54.502 55.803 -0.365 0.000 0.827 202 Q CB 2.923 31.543 28.738 -0.196 0.000 1.386 202 Q HN 0.418 nan 8.270 nan 0.000 0.443 203 R N 1.785 121.503 120.500 -1.304 0.000 2.229 203 R HA 0.434 4.774 4.340 0.001 0.000 0.332 203 R C -0.706 175.394 176.300 -0.334 0.000 0.989 203 R CA -0.462 55.236 56.100 -0.670 0.000 0.842 203 R CB 0.663 30.578 30.300 -0.642 0.000 1.119 203 R HN 0.486 nan 8.270 nan 0.000 0.456 204 I N 2.589 123.164 120.570 0.007 0.000 2.355 204 I HA 0.246 4.416 4.170 0.001 0.000 0.288 204 I C 0.747 176.982 176.117 0.197 0.000 0.999 204 I CA -1.099 60.277 61.300 0.126 0.000 1.163 204 I CB 1.139 39.168 38.000 0.047 0.000 1.316 204 I HN 0.546 nan 8.210 nan 0.000 0.454 205 A N 4.580 127.474 122.820 0.124 0.000 2.540 205 A HA 0.227 4.547 4.320 0.001 0.000 0.239 205 A C 1.551 179.004 177.584 -0.218 0.000 1.061 205 A CA 0.544 52.316 52.037 -0.442 0.000 0.758 205 A CB -0.005 18.701 19.000 -0.489 0.000 0.991 205 A HN 0.908 nan 8.150 nan 0.000 0.502 206 T N -0.283 114.124 114.554 -0.245 0.000 2.777 206 T HA -0.025 4.326 4.350 0.001 0.000 0.266 206 T C 0.719 175.363 174.700 -0.093 0.000 1.040 206 T CA 1.757 63.793 62.100 -0.107 0.000 1.141 206 T CB -0.320 68.507 68.868 -0.068 0.000 0.868 206 T HN 0.580 nan 8.240 nan 0.000 0.444 207 T N 3.640 118.114 114.554 -0.134 0.000 3.155 207 T HA 0.495 4.845 4.350 0.001 0.000 0.384 207 T C -2.783 171.865 174.700 -0.086 0.000 1.351 207 T CA -1.190 60.859 62.100 -0.085 0.000 1.198 207 T CB 1.311 70.140 68.868 -0.065 0.000 1.106 207 T HN 0.200 nan 8.240 nan 0.000 0.564 208 P HA 0.310 nan 4.420 nan 0.000 0.268 208 P C -0.263 177.030 177.300 -0.011 0.000 1.208 208 P CA -0.497 62.586 63.100 -0.030 0.000 0.777 208 P CB 0.469 32.166 31.700 -0.005 0.000 0.875 209 I N -1.754 118.820 120.570 0.007 0.000 2.785 209 I HA 0.612 4.783 4.170 0.001 0.000 0.302 209 I C -0.580 175.550 176.117 0.021 0.000 1.069 209 I CA -1.107 60.203 61.300 0.017 0.000 1.045 209 I CB 2.634 40.654 38.000 0.033 0.000 1.236 209 I HN 0.287 nan 8.210 nan 0.000 0.429 210 E N 6.151 126.357 120.200 0.011 0.000 2.176 210 E HA 0.618 4.968 4.350 0.001 0.000 0.267 210 E C -1.558 175.031 176.600 -0.019 0.000 0.893 210 E CA -0.884 55.516 56.400 -0.000 0.000 0.761 210 E CB 2.443 32.140 29.700 -0.005 0.000 1.133 210 E HN 0.617 nan 8.360 nan 0.000 0.409 211 L N 2.674 123.875 121.223 -0.036 0.000 2.334 211 L HA 0.344 4.684 4.340 0.001 0.000 0.275 211 L C 0.345 177.147 176.870 -0.114 0.000 1.036 211 L CA -1.212 53.568 54.840 -0.100 0.000 0.807 211 L CB 0.934 42.924 42.059 -0.115 0.000 1.231 211 L HN 0.641 nan 8.230 nan 0.000 0.438 212 N N -0.276 118.328 118.700 -0.161 0.000 2.317 212 N HA 0.008 4.748 4.740 0.001 0.000 0.245 212 N C 0.139 175.570 175.510 -0.131 0.000 1.294 212 N CA -0.413 52.561 53.050 -0.126 0.000 0.924 212 N CB 0.370 38.781 38.487 -0.128 0.000 1.186 212 N HN 0.488 nan 8.380 nan 0.000 0.495 213 D N -0.984 119.360 120.400 -0.093 0.000 2.149 213 D HA -0.194 4.446 4.640 0.001 0.000 0.198 213 D C 1.405 177.650 176.300 -0.092 0.000 0.990 213 D CA 1.337 55.291 54.000 -0.076 0.000 0.839 213 D CB -0.058 40.711 40.800 -0.052 0.000 0.948 213 D HN 0.812 nan 8.370 nan 0.000 0.460 214 E N 0.191 120.321 120.200 -0.116 0.000 2.047 214 E HA -0.231 4.119 4.350 0.001 0.000 0.191 214 E C 1.960 178.452 176.600 -0.181 0.000 0.987 214 E CA 0.957 57.287 56.400 -0.116 0.000 0.799 214 E CB 0.083 29.718 29.700 -0.109 0.000 0.752 214 E HN 0.281 nan 8.360 nan 0.000 0.449 215 Q N -0.269 119.302 119.800 -0.382 0.000 2.050 215 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 215 Q C 2.131 177.992 176.000 -0.231 0.000 0.980 215 Q CA 1.775 57.148 55.803 -0.716 0.000 0.840 215 Q CB -0.129 27.905 28.738 -1.174 0.000 0.898 215 Q HN 0.269 nan 8.270 nan 0.000 0.424 216 M N 0.923 120.433 119.600 -0.150 0.000 2.108 216 M HA -0.222 4.258 4.480 0.001 0.000 0.261 216 M C 1.701 177.995 176.300 -0.011 0.000 1.066 216 M CA 1.743 57.016 55.300 -0.046 0.000 1.107 216 M CB -0.165 32.407 32.600 -0.046 0.000 1.356 216 M HN 0.145 nan 8.290 nan 0.000 0.406 217 E N -0.479 119.706 120.200 -0.024 0.000 2.077 217 E HA -0.193 4.157 4.350 0.001 0.000 0.193 217 E C 1.999 178.614 176.600 0.026 0.000 0.989 217 E CA 1.475 57.872 56.400 -0.005 0.000 0.800 217 E CB -0.225 29.467 29.700 -0.013 0.000 0.746 217 E HN 0.560 nan 8.360 nan 0.000 0.452 218 L N 0.131 121.396 121.223 0.069 0.000 2.093 218 L HA -0.156 4.185 4.340 0.001 0.000 0.208 218 L C 2.531 179.476 176.870 0.124 0.000 1.085 218 L CA 1.263 56.182 54.840 0.133 0.000 0.755 218 L CB -0.325 41.909 42.059 0.292 0.000 0.904 218 L HN 0.181 nan 8.230 nan 0.000 0.435 219 T N -1.343 113.305 114.554 0.156 0.000 2.851 219 T HA -0.174 4.177 4.350 0.001 0.000 0.262 219 T C 1.731 176.441 174.700 0.017 0.000 1.043 219 T CA 0.912 63.073 62.100 0.102 0.000 1.140 219 T CB -0.054 68.907 68.868 0.154 0.000 0.872 219 T HN 0.270 nan 8.240 nan 0.000 0.446 220 E N 0.749 120.957 120.200 0.013 0.000 2.187 220 E HA -0.231 4.119 4.350 0.001 0.000 0.199 220 E C 2.119 178.693 176.600 -0.043 0.000 1.004 220 E CA 1.148 57.538 56.400 -0.016 0.000 0.813 220 E CB -0.014 29.678 29.700 -0.014 0.000 0.736 220 E HN 0.179 nan 8.360 nan 0.000 0.468 221 K N 0.430 120.807 120.400 -0.038 0.000 2.009 221 K HA -0.193 4.127 4.320 0.001 0.000 0.210 221 K C 1.959 178.498 176.600 -0.101 0.000 1.049 221 K CA 1.341 57.592 56.287 -0.059 0.000 0.929 221 K CB -0.501 31.974 32.500 -0.041 0.000 0.714 221 K HN 0.140 nan 8.250 nan 0.000 0.440 222 L N 0.426 121.576 121.223 -0.122 0.000 2.056 222 L HA -0.012 4.328 4.340 0.001 0.000 0.207 222 L C 1.846 178.597 176.870 -0.198 0.000 1.078 222 L CA 1.538 56.258 54.840 -0.200 0.000 0.749 222 L CB -0.320 41.568 42.059 -0.284 0.000 0.901 222 L HN 0.249 nan 8.230 nan 0.000 0.433 223 L N -0.574 120.569 121.223 -0.134 0.000 2.191 223 L HA -0.167 4.174 4.340 0.001 0.000 0.212 223 L C 1.956 178.758 176.870 -0.112 0.000 1.103 223 L CA 0.999 55.778 54.840 -0.101 0.000 0.769 223 L CB -0.780 41.248 42.059 -0.052 0.000 0.908 223 L HN 0.307 nan 8.230 nan 0.000 0.438 224 D N -0.258 120.070 120.400 -0.120 0.000 2.162 224 D HA -0.077 4.563 4.640 0.001 0.000 0.203 224 D C 2.346 178.533 176.300 -0.188 0.000 0.967 224 D CA 0.745 54.670 54.000 -0.125 0.000 0.840 224 D CB 0.030 40.770 40.800 -0.099 0.000 0.972 224 D HN 0.171 nan 8.370 nan 0.000 0.482 225 R N 0.166 120.511 120.500 -0.259 0.000 2.075 225 R HA -0.001 4.339 4.340 0.001 0.000 0.232 225 R C 2.397 178.325 176.300 -0.621 0.000 1.126 225 R CA 0.637 56.463 56.100 -0.456 0.000 0.963 225 R CB -0.223 29.762 30.300 -0.524 0.000 0.858 225 R HN 0.241 nan 8.270 nan 0.000 0.435 226 I N 0.503 120.830 120.570 -0.405 0.000 2.090 226 I HA -0.256 3.915 4.170 0.001 0.000 0.236 226 I C 2.361 178.405 176.117 -0.121 0.000 1.064 226 I CA 1.324 62.509 61.300 -0.192 0.000 1.324 226 I CB -0.320 37.672 38.000 -0.012 0.000 1.044 226 I HN 0.083 nan 8.210 nan 0.000 0.399 227 E N 0.926 121.059 120.200 -0.112 0.000 2.219 227 E HA -0.304 4.046 4.350 0.001 0.000 0.198 227 E C 1.740 178.288 176.600 -0.086 0.000 0.998 227 E CA 1.465 57.813 56.400 -0.087 0.000 0.818 227 E CB -0.213 29.435 29.700 -0.087 0.000 0.741 227 E HN 0.425 nan 8.360 nan 0.000 0.477 228 D N 0.047 120.372 120.400 -0.125 0.000 2.323 228 D HA -0.118 4.522 4.640 0.001 0.000 0.209 228 D C -0.250 176.011 176.300 -0.066 0.000 0.973 228 D CA 0.118 54.055 54.000 -0.104 0.000 0.874 228 D CB -0.035 40.684 40.800 -0.136 0.000 0.930 228 D HN 0.178 nan 8.370 nan 0.000 0.521 229 D N 0.432 120.803 120.400 -0.049 0.000 2.455 229 D HA -0.062 4.578 4.640 0.001 0.000 0.241 229 D C 0.820 177.146 176.300 0.043 0.000 1.138 229 D CA -0.077 53.959 54.000 0.059 0.000 0.877 229 D CB 0.838 41.752 40.800 0.189 0.000 1.187 229 D HN -0.115 nan 8.370 nan 0.000 0.451 230 D N 2.750 123.179 120.400 0.050 0.000 2.350 230 D HA -0.096 4.545 4.640 0.001 0.000 0.216 230 D C 0.459 176.783 176.300 0.039 0.000 0.968 230 D CA 0.704 54.725 54.000 0.035 0.000 0.894 230 D CB 0.180 41.001 40.800 0.034 0.000 0.909 230 D HN 0.486 nan 8.370 nan 0.000 0.520 231 D N -0.262 120.170 120.400 0.053 0.000 2.355 231 D HA 0.011 4.652 4.640 0.001 0.000 0.206 231 D C 0.506 176.839 176.300 0.055 0.000 1.010 231 D CA 0.110 54.142 54.000 0.055 0.000 0.875 231 D CB 0.853 41.693 40.800 0.066 0.000 0.966 231 D HN -0.005 nan 8.370 nan 0.000 0.512 232 V N 3.110 123.057 119.914 0.054 0.000 2.381 232 V HA 0.001 4.121 4.120 0.001 0.000 0.257 232 V C 1.753 177.844 176.094 -0.006 0.000 1.057 232 V CA -0.084 62.237 62.300 0.036 0.000 1.013 232 V CB 0.938 32.784 31.823 0.038 0.000 1.069 232 V HN 0.040 nan 8.190 nan 0.000 0.484 233 V N 2.079 121.984 119.914 -0.016 0.000 3.506 233 V HA 0.639 4.759 4.120 0.001 0.000 0.263 233 V C 0.741 176.785 176.094 -0.084 0.000 1.203 233 V CA 0.810 63.089 62.300 -0.034 0.000 1.133 233 V CB -0.115 31.698 31.823 -0.017 0.000 0.802 233 V HN 0.826 nan 8.190 nan 0.000 0.459 234 A N 0.165 122.904 122.820 -0.134 0.000 2.547 234 A HA 0.774 5.095 4.320 0.001 0.000 0.297 234 A C -1.448 175.902 177.584 -0.391 0.000 1.056 234 A CA -0.405 51.448 52.037 -0.307 0.000 0.688 234 A CB 1.959 20.777 19.000 -0.302 0.000 1.282 234 A HN 0.327 nan 8.150 nan 0.000 0.400 235 L N 2.391 123.273 121.223 -0.568 0.000 2.441 235 L HA 0.641 4.981 4.340 0.001 0.000 0.270 235 L C -2.004 174.562 176.870 -0.506 0.000 0.973 235 L CA -0.518 54.087 54.840 -0.393 0.000 0.842 235 L CB 1.614 43.567 42.059 -0.177 0.000 1.239 235 L HN 0.822 nan 8.230 nan 0.000 0.406 236 Y N 1.857 122.137 120.300 -0.033 0.000 2.376 236 Y HA 0.621 5.171 4.550 0.000 0.000 0.340 236 Y C 0.596 176.513 175.900 0.029 0.000 0.965 236 Y CA -0.749 57.338 58.100 -0.022 0.000 1.078 236 Y CB 2.333 40.723 38.460 -0.117 0.000 1.193 236 Y HN 0.543 nan 8.280 nan 0.000 0.452 237 T N -2.037 112.706 114.554 0.316 0.000 2.907 237 T HA 0.268 4.618 4.350 0.001 0.000 0.290 237 T C 0.358 175.317 174.700 0.432 0.000 1.066 237 T CA -1.039 61.261 62.100 0.335 0.000 1.012 237 T CB 1.508 70.496 68.868 0.202 0.000 1.184 237 T HN 0.626 nan 8.240 nan 0.000 0.522 238 N N 0.383 119.292 118.700 0.348 0.000 2.314 238 N HA 0.078 4.818 4.740 0.001 0.000 0.200 238 N C -0.086 175.480 175.510 0.093 0.000 1.135 238 N CA -0.328 52.804 53.050 0.136 0.000 0.835 238 N CB -0.457 38.019 38.487 -0.018 0.000 0.989 238 N HN 0.709 nan 8.380 nan 0.000 0.478 239 I N 0.831 121.476 120.570 0.126 0.000 2.519 239 I HA 0.078 4.248 4.170 0.001 0.000 0.287 239 I C 0.857 177.017 176.117 0.072 0.000 1.047 239 I CA -0.521 60.832 61.300 0.087 0.000 1.381 239 I CB 0.853 38.905 38.000 0.087 0.000 1.417 239 I HN 0.086 nan 8.210 nan 0.000 0.540 240 E N 0.000 120.228 120.200 0.047 0.000 2.725 240 E HA 0.000 4.350 4.350 0.001 0.000 0.291 240 E CA 0.000 56.423 56.400 0.039 0.000 0.976 240 E CB 0.000 29.715 29.700 0.024 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440