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 3eyh_1_A DATA FIRST_RESID 865 DATA SEQUENCE VDPTHFEKRF LKRIRDLGEG HFGKVELCRY DPEGDNTGEQ VAVKSLKPEX DATA SEQUENCE XXNHIADLKK EIEILRNLYH ENIVKYKGIC TEDGGNGIKL IMEFLPSGSL DATA SEQUENCE KEYLPKNKNK INLKQQLKYA VQICKGMDYL GSRQYVHRDL AARNVLVESE DATA SEQUENCE HQVKIGDFGL TKAIETDKEX XTVKDDRDSP VFWYAPECLM QSKFYIASDV DATA SEQUENCE WSFGVTLHEL LTYCDSDSSP MALFLKMIGP THGQMTVTRL VNTLKEGKRL DATA SEQUENCE PCPPNCPDEV YQLMRKCWEF QPSNRTSFQN LIEGFEALLK 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 865 V HA 0.000 nan 4.120 nan 0.000 0.244 865 V C 0.000 176.097 176.094 0.006 0.000 1.182 865 V CA 0.000 62.317 62.300 0.029 0.000 1.235 865 V CB 0.000 31.857 31.823 0.057 0.000 1.184 866 D N 5.470 125.867 120.400 -0.006 0.000 2.359 866 D HA 0.534 5.172 4.640 -0.002 0.000 0.230 866 D C -1.273 174.994 176.300 -0.054 0.000 1.118 866 D CA -1.940 52.013 54.000 -0.079 0.000 0.844 866 D CB 2.320 43.000 40.800 -0.200 0.000 1.059 866 D HN 0.510 nan 8.370 nan 0.000 0.493 867 P HA -0.042 nan 4.420 nan 0.000 0.237 867 P C 0.941 178.191 177.300 -0.085 0.000 1.178 867 P CA 0.630 63.705 63.100 -0.041 0.000 0.766 867 P CB 0.057 31.738 31.700 -0.031 0.000 0.876 868 T N -5.226 109.254 114.554 -0.123 0.000 3.081 868 T HA 0.067 4.416 4.350 -0.002 0.000 0.250 868 T C 0.707 175.419 174.700 0.020 0.000 1.100 868 T CA 0.121 62.165 62.100 -0.093 0.000 1.038 868 T CB -0.662 68.148 68.868 -0.095 0.000 0.962 868 T HN 0.225 nan 8.240 nan 0.000 0.516 869 H N -1.005 118.025 119.070 -0.067 0.000 2.693 869 H HA 0.542 5.097 4.556 -0.002 0.000 0.348 869 H C -1.177 174.050 175.328 -0.169 0.000 1.222 869 H CA -1.550 54.480 56.048 -0.030 0.000 1.270 869 H CB 1.128 30.919 29.762 0.047 0.000 1.798 869 H HN 0.063 nan 8.280 nan 0.000 0.592 870 F N 1.315 121.256 119.950 -0.015 0.000 2.405 870 F HA 0.144 4.669 4.527 -0.003 0.000 0.355 870 F C 0.427 176.251 175.800 0.041 0.000 1.121 870 F CA -0.598 57.262 58.000 -0.232 0.000 1.112 870 F CB 0.837 39.535 39.000 -0.504 0.000 1.126 870 F HN 0.334 nan 8.300 nan 0.000 0.481 871 E N 3.559 124.012 120.200 0.422 0.000 2.324 871 E HA -0.017 4.332 4.350 -0.002 0.000 0.271 871 E C 0.995 177.764 176.600 0.281 0.000 1.028 871 E CA -0.153 56.442 56.400 0.324 0.000 0.890 871 E CB 1.002 30.880 29.700 0.296 0.000 1.004 871 E HN 0.611 nan 8.360 nan 0.000 0.431 872 K N 4.286 124.758 120.400 0.120 0.000 2.113 872 K HA -0.233 4.086 4.320 -0.002 0.000 0.208 872 K C 1.989 178.604 176.600 0.025 0.000 1.047 872 K CA 1.670 58.003 56.287 0.076 0.000 0.928 872 K CB 0.067 32.583 32.500 0.027 0.000 0.716 872 K HN 0.452 nan 8.250 nan 0.000 0.446 873 R N -0.803 119.617 120.500 -0.133 0.000 2.237 873 R HA -0.095 4.244 4.340 -0.002 0.000 0.219 873 R C 0.929 177.090 176.300 -0.232 0.000 1.080 873 R CA 1.151 57.086 56.100 -0.274 0.000 0.995 873 R CB -0.201 29.802 30.300 -0.496 0.000 0.875 873 R HN 0.149 nan 8.270 nan 0.000 0.462 874 F N 0.924 120.941 119.950 0.111 0.000 2.695 874 F HA 0.338 4.864 4.527 -0.002 0.000 0.303 874 F C 0.549 176.440 175.800 0.152 0.000 1.091 874 F CA -0.879 57.137 58.000 0.027 0.000 1.300 874 F CB 0.262 39.132 39.000 -0.217 0.000 1.071 874 F HN -0.148 nan 8.300 nan 0.000 0.578 875 L N 2.554 124.026 121.223 0.415 0.000 2.404 875 L HA 0.165 4.504 4.340 -0.002 0.000 0.277 875 L C 0.114 177.085 176.870 0.169 0.000 1.184 875 L CA -0.323 54.720 54.840 0.338 0.000 1.013 875 L CB -0.207 41.986 42.059 0.224 0.000 1.318 875 L HN -0.216 nan 8.230 nan 0.000 0.435 876 K N 4.159 124.645 120.400 0.144 0.000 2.338 876 K HA 0.145 4.463 4.320 -0.002 0.000 0.290 876 K C 0.177 176.798 176.600 0.034 0.000 1.069 876 K CA -0.145 56.189 56.287 0.078 0.000 0.941 876 K CB 0.650 33.190 32.500 0.066 0.000 1.023 876 K HN 0.437 nan 8.250 nan 0.000 0.477 877 R N 3.830 124.341 120.500 0.018 0.000 2.489 877 R HA 0.072 4.411 4.340 -0.002 0.000 0.287 877 R C 0.570 176.857 176.300 -0.021 0.000 1.053 877 R CA 0.221 56.317 56.100 -0.008 0.000 1.036 877 R CB 0.311 30.608 30.300 -0.006 0.000 0.966 877 R HN 0.620 nan 8.270 nan 0.000 0.432 878 I N 2.337 122.878 120.570 -0.047 0.000 3.345 878 I HA 0.213 4.382 4.170 -0.002 0.000 0.258 878 I C 0.572 176.660 176.117 -0.049 0.000 1.134 878 I CA -0.076 61.191 61.300 -0.054 0.000 1.457 878 I CB 0.358 38.304 38.000 -0.091 0.000 1.425 878 I HN 0.502 nan 8.210 nan 0.000 0.461 879 R N 0.481 120.943 120.500 -0.064 0.000 2.629 879 R HA 0.226 4.565 4.340 -0.002 0.000 0.266 879 R C -1.832 174.443 176.300 -0.042 0.000 1.051 879 R CA -0.652 55.420 56.100 -0.046 0.000 0.895 879 R CB 1.711 31.980 30.300 -0.051 0.000 1.246 879 R HN -0.112 nan 8.270 nan 0.000 0.459 880 D N 3.130 123.517 120.400 -0.021 0.000 2.389 880 D HA 0.153 4.792 4.640 -0.002 0.000 0.247 880 D C 0.671 176.970 176.300 -0.001 0.000 1.128 880 D CA 0.187 54.179 54.000 -0.014 0.000 0.884 880 D CB 1.262 42.057 40.800 -0.008 0.000 1.194 880 D HN 0.433 nan 8.370 nan 0.000 0.441 881 L N 0.689 121.916 121.223 0.006 0.000 2.433 881 L HA 0.359 4.698 4.340 -0.002 0.000 0.200 881 L C 1.240 178.126 176.870 0.026 0.000 1.059 881 L CA 0.187 55.051 54.840 0.039 0.000 0.835 881 L CB 0.255 42.357 42.059 0.071 0.000 1.076 881 L HN 0.477 nan 8.230 nan 0.000 0.481 882 G N -0.478 108.325 108.800 0.005 0.000 2.523 882 G HA2 0.296 4.255 3.960 -0.002 0.000 0.291 882 G HA3 0.296 4.255 3.960 -0.002 0.000 0.291 882 G C -1.997 172.884 174.900 -0.033 0.000 1.450 882 G CA -0.417 44.673 45.100 -0.015 0.000 0.790 882 G HN -0.128 nan 8.290 nan 0.000 0.496 883 E N -0.282 119.883 120.200 -0.057 0.000 2.165 883 E HA 0.574 4.923 4.350 -0.002 0.000 0.266 883 E C 0.538 177.057 176.600 -0.135 0.000 0.889 883 E CA -0.565 55.788 56.400 -0.077 0.000 0.756 883 E CB 1.450 31.107 29.700 -0.071 0.000 1.131 883 E HN 0.711 nan 8.360 nan 0.000 0.411 884 G N 2.058 110.777 108.800 -0.136 0.000 2.543 884 G HA2 0.042 4.001 3.960 -0.002 0.000 0.267 884 G HA3 0.042 4.001 3.960 -0.002 0.000 0.267 884 G C 0.608 175.310 174.900 -0.329 0.000 1.406 884 G CA -0.152 44.812 45.100 -0.227 0.000 1.048 884 G HN 0.651 nan 8.290 nan 0.000 0.548 885 H N -0.933 117.955 119.070 -0.304 0.000 2.307 885 H HA 0.019 4.573 4.556 -0.003 0.000 0.303 885 H C 1.717 176.650 175.328 -0.659 0.000 1.073 885 H CA 1.513 57.179 56.048 -0.636 0.000 1.338 885 H CB 0.073 29.170 29.762 -1.108 0.000 1.389 885 H HN 0.369 nan 8.280 nan 0.000 0.503 886 F N -0.291 119.722 119.950 0.105 0.000 2.682 886 F HA 0.431 4.956 4.527 -0.003 0.000 0.308 886 F C 1.179 176.993 175.800 0.023 0.000 1.093 886 F CA 0.103 58.133 58.000 0.051 0.000 1.244 886 F CB 1.118 40.142 39.000 0.040 0.000 1.052 886 F HN 0.040 nan 8.300 nan 0.000 0.573 887 G N -0.109 108.762 108.800 0.118 0.000 2.692 887 G HA2 0.584 4.542 3.960 -0.002 0.000 0.291 887 G HA3 0.584 4.542 3.960 -0.002 0.000 0.291 887 G C -1.583 173.324 174.900 0.011 0.000 1.423 887 G CA -0.549 44.591 45.100 0.067 0.000 0.843 887 G HN 0.109 nan 8.290 nan 0.000 0.486 888 K N -0.566 119.837 120.400 0.004 0.000 2.118 888 K HA 0.864 5.182 4.320 -0.002 0.000 0.254 888 K C -0.538 176.057 176.600 -0.008 0.000 0.961 888 K CA -0.665 55.615 56.287 -0.012 0.000 0.876 888 K CB 1.909 34.401 32.500 -0.013 0.000 1.077 888 K HN 1.052 nan 8.250 nan 0.000 0.440 889 V N 2.543 122.449 119.914 -0.012 0.000 2.417 889 V HA 0.466 4.585 4.120 -0.002 0.000 0.291 889 V C -0.319 175.768 176.094 -0.013 0.000 1.024 889 V CA -0.746 61.550 62.300 -0.008 0.000 0.861 889 V CB 1.131 32.958 31.823 0.006 0.000 0.985 889 V HN 0.950 nan 8.190 nan 0.000 0.436 890 E N 2.631 122.813 120.200 -0.029 0.000 2.312 890 E HA 0.530 4.879 4.350 -0.002 0.000 0.267 890 E C -1.375 175.170 176.600 -0.091 0.000 0.894 890 E CA -1.109 55.262 56.400 -0.048 0.000 0.773 890 E CB 2.998 32.672 29.700 -0.044 0.000 1.241 890 E HN 0.488 nan 8.360 nan 0.000 0.432 891 L N 1.938 123.073 121.223 -0.146 0.000 2.305 891 L HA 0.340 4.679 4.340 -0.002 0.000 0.281 891 L C -1.279 175.469 176.870 -0.204 0.000 1.085 891 L CA 0.050 54.715 54.840 -0.291 0.000 0.813 891 L CB 0.471 42.249 42.059 -0.470 0.000 1.157 891 L HN 0.594 nan 8.230 nan 0.000 0.436 892 C N 4.259 123.447 119.300 -0.186 0.000 2.802 892 C HA 0.578 5.037 4.460 -0.002 0.000 0.307 892 C C -0.176 174.778 174.990 -0.061 0.000 1.222 892 C CA -1.008 57.959 59.018 -0.085 0.000 1.580 892 C CB 2.009 29.737 27.740 -0.021 0.000 2.119 892 C HN 0.862 nan 8.230 nan 0.000 0.479 893 R N 1.062 121.563 120.500 0.001 0.000 2.229 893 R HA 0.325 4.664 4.340 -0.002 0.000 0.328 893 R C -1.425 174.968 176.300 0.155 0.000 1.009 893 R CA -0.328 55.803 56.100 0.051 0.000 0.864 893 R CB 0.445 30.757 30.300 0.020 0.000 1.085 893 R HN 0.790 nan 8.270 nan 0.000 0.453 894 Y N 3.958 124.305 120.300 0.078 0.000 2.585 894 Y HA 0.105 4.653 4.550 -0.002 0.000 0.354 894 Y C -0.674 175.280 175.900 0.090 0.000 1.024 894 Y CA -0.272 57.923 58.100 0.157 0.000 1.321 894 Y CB 0.585 39.233 38.460 0.312 0.000 1.151 894 Y HN 0.602 nan 8.280 nan 0.000 0.525 895 D N 8.312 128.541 120.400 -0.285 0.000 2.607 895 D HA 0.281 4.919 4.640 -0.002 0.000 0.318 895 D C -1.941 173.986 176.300 -0.621 0.000 1.212 895 D CA -1.905 51.901 54.000 -0.323 0.000 0.861 895 D CB 0.794 41.510 40.800 -0.140 0.000 1.064 895 D HN 0.311 nan 8.370 nan 0.000 0.500 896 P HA -0.077 nan 4.420 nan 0.000 0.223 896 P C 0.842 177.530 177.300 -1.021 0.000 1.151 896 P CA 0.722 62.966 63.100 -1.426 0.000 0.787 896 P CB 0.545 31.697 31.700 -0.915 0.000 0.788 897 E N -0.722 119.144 120.200 -0.556 0.000 2.371 897 E HA 0.116 4.464 4.350 -0.002 0.000 0.194 897 E C 1.260 177.695 176.600 -0.276 0.000 1.012 897 E CA 0.450 56.645 56.400 -0.341 0.000 0.860 897 E CB -0.423 29.148 29.700 -0.214 0.000 0.811 897 E HN 0.221 nan 8.360 nan 0.000 0.502 898 G N 2.801 111.421 108.800 -0.299 0.000 2.153 898 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.252 898 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.252 898 G C 0.285 175.122 174.900 -0.105 0.000 0.994 898 G CA 0.781 45.776 45.100 -0.174 0.000 0.698 898 G HN 0.441 nan 8.290 nan 0.000 0.521 899 D N -0.903 119.433 120.400 -0.107 0.000 2.440 899 D HA 0.208 4.847 4.640 -0.002 0.000 0.216 899 D C 0.684 176.952 176.300 -0.053 0.000 1.150 899 D CA -0.410 53.549 54.000 -0.068 0.000 0.832 899 D CB -0.744 40.018 40.800 -0.064 0.000 0.992 899 D HN 0.375 nan 8.370 nan 0.000 0.502 900 N N -0.642 118.024 118.700 -0.057 0.000 2.725 900 N HA -0.210 4.529 4.740 -0.002 0.000 0.249 900 N C 0.347 175.840 175.510 -0.028 0.000 1.103 900 N CA 1.318 54.346 53.050 -0.037 0.000 0.707 900 N CB -1.257 37.217 38.487 -0.021 0.000 1.043 900 N HN 0.535 nan 8.380 nan 0.000 0.553 901 T N -4.425 110.104 114.554 -0.040 0.000 3.054 901 T HA 0.308 4.656 4.350 -0.002 0.000 0.255 901 T C 1.108 175.799 174.700 -0.015 0.000 1.035 901 T CA 0.098 62.184 62.100 -0.025 0.000 0.941 901 T CB 0.414 69.264 68.868 -0.030 0.000 1.026 901 T HN 0.336 nan 8.240 nan 0.000 0.533 902 G N 1.946 110.729 108.800 -0.027 0.000 2.594 902 G HA2 0.436 4.395 3.960 -0.002 0.000 0.243 902 G HA3 0.436 4.395 3.960 -0.002 0.000 0.243 902 G C -0.206 174.728 174.900 0.056 0.000 1.229 902 G CA -0.733 44.371 45.100 0.007 0.000 0.843 902 G HN 0.735 nan 8.290 nan 0.000 0.578 903 E N 0.410 120.677 120.200 0.111 0.000 2.283 903 E HA 0.246 4.595 4.350 -0.002 0.000 0.271 903 E C -0.469 176.197 176.600 0.110 0.000 1.031 903 E CA -0.652 55.815 56.400 0.112 0.000 0.868 903 E CB 1.182 30.958 29.700 0.127 0.000 1.094 903 E HN 0.464 nan 8.360 nan 0.000 0.401 904 Q N 0.923 120.771 119.800 0.079 0.000 2.332 904 Q HA 0.278 4.617 4.340 -0.002 0.000 0.263 904 Q C -0.149 175.874 176.000 0.038 0.000 0.979 904 Q CA -0.393 55.416 55.803 0.010 0.000 0.885 904 Q CB 1.458 30.175 28.738 -0.034 0.000 1.218 904 Q HN 0.528 nan 8.270 nan 0.000 0.405 905 V N -1.764 118.123 119.914 -0.046 0.000 3.130 905 V HA 0.930 5.049 4.120 -0.002 0.000 0.310 905 V C -0.942 175.089 176.094 -0.105 0.000 1.158 905 V CA -1.243 61.030 62.300 -0.046 0.000 1.029 905 V CB 1.777 33.519 31.823 -0.134 0.000 1.057 905 V HN 0.778 nan 8.190 nan 0.000 0.436 906 A N 1.701 124.497 122.820 -0.041 0.000 2.305 906 A HA 0.873 5.192 4.320 -0.002 0.000 0.322 906 A C -0.594 176.934 177.584 -0.094 0.000 1.187 906 A CA -0.653 51.364 52.037 -0.033 0.000 0.825 906 A CB 1.332 20.384 19.000 0.087 0.000 1.164 906 A HN 1.438 nan 8.150 nan 0.000 0.498 907 V N 2.581 122.442 119.914 -0.089 0.000 2.483 907 V HA 0.384 4.502 4.120 -0.002 0.000 0.297 907 V C -0.087 175.974 176.094 -0.055 0.000 1.027 907 V CA -0.657 61.580 62.300 -0.105 0.000 0.855 907 V CB 1.567 33.323 31.823 -0.111 0.000 0.995 907 V HN 0.924 nan 8.190 nan 0.000 0.424 908 K N 3.079 123.455 120.400 -0.041 0.000 2.263 908 K HA 0.640 4.959 4.320 -0.002 0.000 0.272 908 K C -0.323 176.276 176.600 -0.002 0.000 1.033 908 K CA -0.031 56.252 56.287 -0.006 0.000 0.884 908 K CB 1.011 33.526 32.500 0.024 0.000 1.107 908 K HN 0.754 nan 8.250 nan 0.000 0.460 909 S N 3.201 118.903 115.700 0.003 0.000 2.648 909 S HA 0.471 4.940 4.470 -0.002 0.000 0.305 909 S C -0.500 174.116 174.600 0.027 0.000 1.094 909 S CA -0.872 57.333 58.200 0.009 0.000 0.983 909 S CB 0.875 64.074 63.200 -0.001 0.000 1.101 909 S HN 0.503 nan 8.310 nan 0.000 0.514 910 L N 1.917 123.159 121.223 0.032 0.000 2.456 910 L HA 0.243 4.582 4.340 -0.002 0.000 0.272 910 L C 0.506 177.396 176.870 0.034 0.000 1.189 910 L CA -0.126 54.742 54.840 0.047 0.000 0.846 910 L CB 0.119 42.204 42.059 0.043 0.000 1.111 910 L HN 0.492 nan 8.230 nan 0.000 0.475 911 K N 2.992 123.416 120.400 0.040 0.000 2.258 911 K HA 0.208 4.527 4.320 -0.002 0.000 0.264 911 K C -2.110 174.504 176.600 0.023 0.000 1.007 911 K CA -1.560 54.741 56.287 0.024 0.000 0.941 911 K CB -0.120 32.392 32.500 0.020 0.000 0.966 911 K HN 0.380 nan 8.250 nan 0.000 0.480 912 P HA -0.051 nan 4.420 nan 0.000 0.254 912 P C 0.123 177.433 177.300 0.016 0.000 1.186 912 P CA 0.903 64.011 63.100 0.013 0.000 0.868 912 P CB -0.570 31.135 31.700 0.008 0.000 0.856 918 H N -0.435 118.694 119.070 0.099 0.000 2.987 918 H HA 0.790 5.345 4.556 -0.002 0.000 0.316 918 H C 0.833 176.127 175.328 -0.056 0.000 1.380 918 H CA 0.366 56.409 56.048 -0.008 0.000 1.160 918 H CB 0.596 30.329 29.762 -0.048 0.000 1.865 918 H HN 1.576 nan 8.280 nan 0.000 0.521 919 I N 1.020 121.567 120.570 -0.039 0.000 2.286 919 I HA 0.016 4.184 4.170 -0.002 0.000 0.248 919 I C 2.580 178.650 176.117 -0.078 0.000 1.115 919 I CA 2.894 64.170 61.300 -0.041 0.000 1.392 919 I CB -0.850 37.136 38.000 -0.023 0.000 1.065 919 I HN 0.907 nan 8.210 nan 0.000 0.418 920 A N -0.052 122.707 122.820 -0.101 0.000 1.933 920 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 920 A C 2.044 179.516 177.584 -0.185 0.000 1.175 920 A CA 2.047 54.013 52.037 -0.119 0.000 0.628 920 A CB -0.889 18.045 19.000 -0.109 0.000 0.814 920 A HN 0.556 nan 8.150 nan 0.000 0.444 921 D N -0.505 119.709 120.400 -0.309 0.000 2.117 921 D HA -0.120 4.519 4.640 -0.002 0.000 0.198 921 D C 1.852 177.960 176.300 -0.319 0.000 0.982 921 D CA 1.387 55.066 54.000 -0.536 0.000 0.828 921 D CB -0.209 39.815 40.800 -1.293 0.000 0.967 921 D HN 0.385 nan 8.370 nan 0.000 0.464 922 L N 1.627 122.750 121.223 -0.168 0.000 2.093 922 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 922 L C 1.990 178.838 176.870 -0.036 0.000 1.085 922 L CA 1.588 56.410 54.840 -0.029 0.000 0.755 922 L CB -0.293 41.779 42.059 0.022 0.000 0.904 922 L HN -0.194 nan 8.230 nan 0.000 0.435 923 K N -0.352 120.011 120.400 -0.061 0.000 2.097 923 K HA -0.194 4.124 4.320 -0.002 0.000 0.206 923 K C 2.069 178.632 176.600 -0.061 0.000 1.049 923 K CA 1.580 57.836 56.287 -0.051 0.000 0.933 923 K CB -0.066 32.403 32.500 -0.052 0.000 0.717 923 K HN 0.372 nan 8.250 nan 0.000 0.442 924 K N 0.797 121.145 120.400 -0.086 0.000 2.097 924 K HA -0.178 4.141 4.320 -0.002 0.000 0.206 924 K C 2.089 178.643 176.600 -0.077 0.000 1.049 924 K CA 1.257 57.494 56.287 -0.083 0.000 0.933 924 K CB -0.004 32.432 32.500 -0.107 0.000 0.717 924 K HN 0.205 nan 8.250 nan 0.000 0.442 925 E N 1.061 121.230 120.200 -0.053 0.000 2.106 925 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 925 E C 1.914 178.489 176.600 -0.042 0.000 0.984 925 E CA 0.844 57.234 56.400 -0.017 0.000 0.806 925 E CB 0.028 29.771 29.700 0.071 0.000 0.750 925 E HN 0.232 nan 8.360 nan 0.000 0.458 926 I N 0.867 121.421 120.570 -0.026 0.000 2.226 926 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 926 I C 2.465 178.485 176.117 -0.163 0.000 1.100 926 I CA 1.192 62.472 61.300 -0.034 0.000 1.374 926 I CB -0.122 37.891 38.000 0.023 0.000 1.057 926 I HN 0.128 nan 8.210 nan 0.000 0.413 927 E N 1.049 121.174 120.200 -0.126 0.000 2.077 927 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 927 E C 2.114 178.615 176.600 -0.164 0.000 0.989 927 E CA 1.291 57.613 56.400 -0.130 0.000 0.800 927 E CB -0.051 29.608 29.700 -0.069 0.000 0.746 927 E HN 0.303 nan 8.360 nan 0.000 0.452 928 I N 0.172 120.618 120.570 -0.206 0.000 2.142 928 I HA -0.232 3.937 4.170 -0.002 0.000 0.240 928 I C 2.295 178.165 176.117 -0.411 0.000 1.078 928 I CA 0.930 62.000 61.300 -0.384 0.000 1.343 928 I CB -0.950 36.729 38.000 -0.536 0.000 1.046 928 I HN 0.234 nan 8.210 nan 0.000 0.405 929 L N 0.891 121.889 121.223 -0.375 0.000 2.217 929 L HA -0.044 4.295 4.340 -0.002 0.000 0.211 929 L C 2.619 179.246 176.870 -0.406 0.000 1.107 929 L CA 1.407 56.027 54.840 -0.365 0.000 0.783 929 L CB -0.651 41.310 42.059 -0.162 0.000 0.919 929 L HN 0.072 nan 8.230 nan 0.000 0.442 930 R N -0.743 119.352 120.500 -0.674 0.000 2.127 930 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 930 R C 1.395 177.548 176.300 -0.245 0.000 1.134 930 R CA 1.338 56.997 56.100 -0.736 0.000 0.975 930 R CB -0.363 29.566 30.300 -0.619 0.000 0.865 930 R HN 0.326 nan 8.270 nan 0.000 0.447 931 N N 0.096 118.702 118.700 -0.157 0.000 2.322 931 N HA 0.078 4.817 4.740 -0.002 0.000 0.194 931 N C -0.841 174.726 175.510 0.094 0.000 1.126 931 N CA 0.235 53.284 53.050 -0.001 0.000 0.845 931 N CB 0.415 38.944 38.487 0.071 0.000 0.976 931 N HN 0.023 nan 8.380 nan 0.000 0.475 932 L N 0.346 121.608 121.223 0.065 0.000 2.362 932 L HA 0.391 4.730 4.340 -0.002 0.000 0.275 932 L C -1.470 175.562 176.870 0.271 0.000 0.998 932 L CA -0.981 53.994 54.840 0.225 0.000 0.820 932 L CB 1.795 43.856 42.059 0.003 0.000 1.270 932 L HN -0.030 nan 8.230 nan 0.000 0.415 933 Y N 3.678 124.058 120.300 0.133 0.000 2.317 933 Y HA 0.435 4.984 4.550 -0.001 0.000 0.329 933 Y C -1.007 174.728 175.900 -0.275 0.000 1.101 933 Y CA -0.466 57.618 58.100 -0.027 0.000 1.228 933 Y CB 0.636 39.109 38.460 0.022 0.000 1.123 933 Y HN 0.543 nan 8.280 nan 0.000 0.457 934 H N 3.803 122.580 119.070 -0.489 0.000 3.038 934 H HA 0.188 4.747 4.556 0.005 0.000 0.362 934 H C 0.192 175.317 175.328 -0.338 0.000 1.167 934 H CA -0.302 55.427 56.048 -0.531 0.000 1.197 934 H CB 2.338 31.626 29.762 -0.790 0.000 1.840 934 H HN 0.839 nan 8.280 nan 0.000 0.540 935 E N 1.933 121.765 120.200 -0.614 0.000 2.219 935 E HA -0.150 4.199 4.350 -0.002 0.000 0.198 935 E C 0.058 176.615 176.600 -0.072 0.000 0.998 935 E CA 1.031 57.239 56.400 -0.320 0.000 0.818 935 E CB 0.275 29.773 29.700 -0.338 0.000 0.741 935 E HN 0.400 nan 8.360 nan 0.000 0.477 936 N N -0.057 118.771 118.700 0.214 0.000 2.338 936 N HA 0.203 4.941 4.740 -0.002 0.000 0.251 936 N C -0.779 174.820 175.510 0.148 0.000 1.199 936 N CA 0.127 53.284 53.050 0.179 0.000 0.879 936 N CB 1.097 39.703 38.487 0.198 0.000 1.159 936 N HN 0.084 nan 8.380 nan 0.000 0.514 937 I N 0.593 121.239 120.570 0.126 0.000 2.498 937 I HA 0.183 4.352 4.170 -0.002 0.000 0.290 937 I C 0.136 176.306 176.117 0.088 0.000 1.032 937 I CA -0.977 60.416 61.300 0.156 0.000 1.073 937 I CB 3.054 41.149 38.000 0.158 0.000 1.251 937 I HN -0.266 nan 8.210 nan 0.000 0.426 938 V N 6.834 126.843 119.914 0.158 0.000 2.644 938 V HA -0.064 4.055 4.120 -0.002 0.000 0.305 938 V C 0.457 176.589 176.094 0.064 0.000 1.053 938 V CA 0.440 62.797 62.300 0.097 0.000 1.186 938 V CB 0.717 32.619 31.823 0.132 0.000 0.895 938 V HN 0.703 nan 8.190 nan 0.000 0.490 939 K N 6.138 126.542 120.400 0.007 0.000 2.349 939 K HA 0.145 4.463 4.320 -0.002 0.000 0.288 939 K C -0.555 176.089 176.600 0.072 0.000 1.058 939 K CA -0.474 55.807 56.287 -0.010 0.000 0.953 939 K CB 0.353 32.813 32.500 -0.067 0.000 0.997 939 K HN 0.745 nan 8.250 nan 0.000 0.477 940 Y N 4.587 124.890 120.300 0.005 0.000 2.526 940 Y HA -0.027 4.521 4.550 -0.005 0.000 0.330 940 Y C 0.427 176.366 175.900 0.064 0.000 1.156 940 Y CA 0.740 58.856 58.100 0.027 0.000 1.419 940 Y CB 0.847 39.327 38.460 0.034 0.000 1.250 940 Y HN 0.637 nan 8.280 nan 0.000 0.540 941 K N 4.044 124.103 120.400 -0.568 0.000 2.367 941 K HA 0.383 4.702 4.320 -0.002 0.000 0.198 941 K C 0.479 176.817 176.600 -0.438 0.000 1.132 941 K CA 0.594 56.673 56.287 -0.347 0.000 0.941 941 K CB 0.891 33.282 32.500 -0.181 0.000 1.052 941 K HN 0.952 nan 8.250 nan 0.000 0.507 942 G N 1.350 109.593 108.800 -0.928 0.000 2.367 942 G HA2 0.241 4.200 3.960 -0.002 0.000 0.272 942 G HA3 0.241 4.200 3.960 -0.002 0.000 0.272 942 G C -1.780 172.971 174.900 -0.249 0.000 1.271 942 G CA -0.716 44.129 45.100 -0.424 0.000 0.893 942 G HN 0.117 nan 8.290 nan 0.000 0.485 943 I N -2.822 117.757 120.570 0.014 0.000 2.934 943 I HA 0.817 4.985 4.170 -0.002 0.000 0.306 943 I C -0.780 175.322 176.117 -0.026 0.000 1.110 943 I CA -1.228 60.038 61.300 -0.057 0.000 1.019 943 I CB 2.245 40.180 38.000 -0.108 0.000 1.227 943 I HN 0.801 nan 8.210 nan 0.000 0.434 944 C N 3.854 123.124 119.300 -0.050 0.000 2.322 944 C HA 0.760 5.219 4.460 -0.002 0.000 0.324 944 C C 0.324 175.301 174.990 -0.021 0.000 1.249 944 C CA 0.109 59.133 59.018 0.010 0.000 1.453 944 C CB 0.381 28.134 27.740 0.021 0.000 2.145 944 C HN 0.955 nan 8.230 nan 0.000 0.466 945 T N 2.842 117.394 114.554 -0.002 0.000 2.875 945 T HA 0.566 4.915 4.350 -0.002 0.000 0.284 945 T C -0.524 174.194 174.700 0.031 0.000 0.995 945 T CA -0.443 61.660 62.100 0.005 0.000 1.060 945 T CB 1.353 70.236 68.868 0.024 0.000 0.967 945 T HN 0.797 nan 8.240 nan 0.000 0.476 946 E N 1.654 121.865 120.200 0.018 0.000 2.204 946 E HA 0.219 4.568 4.350 -0.002 0.000 0.276 946 E C -0.510 176.101 176.600 0.018 0.000 0.974 946 E CA -0.860 55.550 56.400 0.017 0.000 0.815 946 E CB 1.222 30.928 29.700 0.009 0.000 1.119 946 E HN 0.646 nan 8.360 nan 0.000 0.393 947 D N 1.043 121.452 120.400 0.015 0.000 2.382 947 D HA 0.071 4.710 4.640 -0.002 0.000 0.245 947 D C 0.564 176.870 176.300 0.009 0.000 1.120 947 D CA 0.559 54.567 54.000 0.013 0.000 0.890 947 D CB 0.886 41.691 40.800 0.008 0.000 1.201 947 D HN 0.695 nan 8.370 nan 0.000 0.433 948 G N 2.208 111.014 108.800 0.010 0.000 2.366 948 G HA2 0.017 3.975 3.960 -0.002 0.000 0.299 948 G HA3 0.017 3.975 3.960 -0.002 0.000 0.299 948 G C 0.452 175.356 174.900 0.006 0.000 1.020 948 G CA 0.497 45.601 45.100 0.007 0.000 1.026 948 G HN 0.823 nan 8.290 nan 0.000 0.512 949 G N -2.604 106.200 108.800 0.007 0.000 2.368 949 G HA2 0.642 4.601 3.960 -0.002 0.000 0.293 949 G HA3 0.642 4.601 3.960 -0.002 0.000 0.293 949 G C -0.097 174.806 174.900 0.005 0.000 1.467 949 G CA 0.450 45.553 45.100 0.005 0.000 0.804 949 G HN 1.318 nan 8.290 nan 0.000 0.535 950 N N -0.749 117.952 118.700 0.002 0.000 2.370 950 N HA 0.456 5.195 4.740 -0.002 0.000 0.198 950 N C 1.111 176.619 175.510 -0.002 0.000 1.156 950 N CA 0.674 53.724 53.050 -0.000 0.000 0.839 950 N CB 0.463 38.948 38.487 -0.004 0.000 0.989 950 N HN 1.255 nan 8.380 nan 0.000 0.468 951 G N -0.229 108.571 108.800 0.001 0.000 2.442 951 G HA2 0.518 4.477 3.960 -0.002 0.000 0.249 951 G HA3 0.518 4.477 3.960 -0.002 0.000 0.249 951 G C -0.337 174.561 174.900 -0.003 0.000 1.263 951 G CA -0.098 45.002 45.100 0.000 0.000 0.846 951 G HN 0.546 nan 8.290 nan 0.000 0.555 952 I N 0.147 120.713 120.570 -0.006 0.000 2.913 952 I HA 0.531 4.700 4.170 -0.002 0.000 0.302 952 I C -0.982 175.128 176.117 -0.013 0.000 1.246 952 I CA -1.090 60.201 61.300 -0.015 0.000 1.010 952 I CB 2.246 40.233 38.000 -0.022 0.000 1.259 952 I HN 0.444 nan 8.210 nan 0.000 0.434 953 K N 5.208 125.593 120.400 -0.025 0.000 2.328 953 K HA 0.564 4.882 4.320 -0.002 0.000 0.246 953 K C -1.621 174.950 176.600 -0.047 0.000 0.955 953 K CA -0.840 55.427 56.287 -0.033 0.000 0.817 953 K CB 2.547 35.018 32.500 -0.048 0.000 1.208 953 K HN 0.323 nan 8.250 nan 0.000 0.432 954 L N 3.289 124.488 121.223 -0.039 0.000 2.287 954 L HA 0.435 4.773 4.340 -0.002 0.000 0.287 954 L C -1.242 175.549 176.870 -0.132 0.000 1.022 954 L CA -0.527 54.295 54.840 -0.031 0.000 0.814 954 L CB 0.801 42.888 42.059 0.047 0.000 1.217 954 L HN 0.443 nan 8.230 nan 0.000 0.420 955 I N 6.124 126.529 120.570 -0.275 0.000 2.377 955 I HA 0.496 4.664 4.170 -0.002 0.000 0.293 955 I C 0.046 175.949 176.117 -0.357 0.000 0.987 955 I CA -0.359 60.669 61.300 -0.454 0.000 1.185 955 I CB 1.110 38.500 38.000 -1.016 0.000 1.341 955 I HN 0.740 nan 8.210 nan 0.000 0.455 956 M N 3.974 123.439 119.600 -0.224 0.000 2.691 956 M HA 0.381 4.860 4.480 -0.002 0.000 0.293 956 M C -0.088 176.175 176.300 -0.062 0.000 1.259 956 M CA -0.849 54.390 55.300 -0.102 0.000 0.827 956 M CB 2.674 35.275 32.600 0.001 0.000 1.753 956 M HN 0.576 nan 8.290 nan 0.000 0.465 957 E N 0.770 120.965 120.200 -0.008 0.000 2.418 957 E HA 0.116 4.465 4.350 -0.002 0.000 0.261 957 E C -1.279 175.389 176.600 0.113 0.000 1.070 957 E CA -0.257 56.167 56.400 0.040 0.000 0.931 957 E CB 0.680 30.391 29.700 0.019 0.000 0.954 957 E HN 0.423 nan 8.360 nan 0.000 0.439 958 F N 3.095 123.023 119.950 -0.036 0.000 2.411 958 F HA 0.319 4.848 4.527 0.003 0.000 0.350 958 F C -0.975 174.806 175.800 -0.032 0.000 1.114 958 F CA -1.366 56.615 58.000 -0.031 0.000 1.135 958 F CB 0.509 39.497 39.000 -0.020 0.000 1.120 958 F HN 0.375 nan 8.300 nan 0.000 0.495 959 L N 9.502 130.461 121.223 -0.439 0.000 2.384 959 L HA 0.308 4.647 4.340 -0.002 0.000 0.261 959 L C -1.852 174.574 176.870 -0.740 0.000 1.024 959 L CA -1.619 52.923 54.840 -0.496 0.000 0.899 959 L CB 1.360 43.272 42.059 -0.244 0.000 1.243 959 L HN 0.467 nan 8.230 nan 0.000 0.449 960 P HA -0.100 nan 4.420 nan 0.000 0.219 960 P C 1.234 178.334 177.300 -0.332 0.000 1.146 960 P CA 1.008 63.563 63.100 -0.908 0.000 0.808 960 P CB 0.394 31.756 31.700 -0.563 0.000 0.779 961 S N -1.615 113.914 115.700 -0.285 0.000 2.593 961 S HA 0.332 4.800 4.470 -0.002 0.000 0.217 961 S C 1.231 175.767 174.600 -0.106 0.000 0.966 961 S CA 0.559 58.664 58.200 -0.158 0.000 0.914 961 S CB -0.667 62.352 63.200 -0.303 0.000 0.776 961 S HN 0.421 nan 8.310 nan 0.000 0.523 962 G N 1.912 110.628 108.800 -0.139 0.000 2.598 962 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.244 962 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.244 962 G C 0.022 174.873 174.900 -0.081 0.000 1.302 962 G CA -0.240 44.821 45.100 -0.065 0.000 0.903 962 G HN 0.962 nan 8.290 nan 0.000 0.575 963 S N -0.733 114.948 115.700 -0.033 0.000 2.617 963 S HA 0.578 5.047 4.470 -0.002 0.000 0.269 963 S C 1.826 176.429 174.600 0.006 0.000 1.292 963 S CA 0.102 58.277 58.200 -0.040 0.000 1.010 963 S CB 1.362 64.544 63.200 -0.031 0.000 0.944 963 S HN 1.066 nan 8.310 nan 0.000 0.536 964 L N 0.597 121.811 121.223 -0.015 0.000 2.129 964 L HA -0.154 4.184 4.340 -0.002 0.000 0.212 964 L C 2.691 179.625 176.870 0.106 0.000 1.087 964 L CA 1.791 56.665 54.840 0.058 0.000 0.757 964 L CB -0.595 41.470 42.059 0.010 0.000 0.896 964 L HN 0.772 nan 8.230 nan 0.000 0.434 965 K N 0.454 120.896 120.400 0.070 0.000 2.097 965 K HA -0.200 4.118 4.320 -0.002 0.000 0.206 965 K C 1.805 178.452 176.600 0.078 0.000 1.049 965 K CA 1.525 57.858 56.287 0.077 0.000 0.933 965 K CB 0.098 32.628 32.500 0.051 0.000 0.717 965 K HN 0.194 nan 8.250 nan 0.000 0.442 966 E N -1.688 118.560 120.200 0.079 0.000 2.166 966 E HA -0.002 4.347 4.350 -0.002 0.000 0.192 966 E C 1.523 178.187 176.600 0.106 0.000 0.967 966 E CA 0.562 57.009 56.400 0.077 0.000 0.840 966 E CB -0.304 29.434 29.700 0.064 0.000 0.795 966 E HN 0.337 nan 8.360 nan 0.000 0.470 967 Y N 1.032 121.336 120.300 0.006 0.000 2.163 967 Y HA -0.104 4.447 4.550 0.001 0.000 0.288 967 Y C 1.693 177.624 175.900 0.053 0.000 1.136 967 Y CA 1.444 59.550 58.100 0.010 0.000 1.147 967 Y CB -0.163 38.282 38.460 -0.024 0.000 0.987 967 Y HN -0.046 nan 8.280 nan 0.000 0.509 968 L N 0.116 121.390 121.223 0.086 0.000 2.046 968 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 968 L C -0.478 176.427 176.870 0.058 0.000 1.077 968 L CA 1.348 56.242 54.840 0.090 0.000 0.747 968 L CB -1.855 40.332 42.059 0.213 0.000 0.896 968 L HN 0.200 nan 8.230 nan 0.000 0.432 969 P HA -0.167 nan 4.420 nan 0.000 0.221 969 P C 1.043 178.297 177.300 -0.076 0.000 1.145 969 P CA 1.352 64.450 63.100 -0.003 0.000 0.795 969 P CB -0.006 31.703 31.700 0.015 0.000 0.775 970 K N -1.469 118.861 120.400 -0.116 0.000 2.426 970 K HA 0.099 4.418 4.320 -0.002 0.000 0.193 970 K C 0.306 176.782 176.600 -0.207 0.000 1.028 970 K CA 0.543 56.743 56.287 -0.144 0.000 1.047 970 K CB -0.140 32.283 32.500 -0.127 0.000 0.821 970 K HN 0.163 nan 8.250 nan 0.000 0.513 971 N N 0.069 118.616 118.700 -0.255 0.000 2.387 971 N HA 0.087 4.826 4.740 -0.002 0.000 0.259 971 N C 0.137 175.557 175.510 -0.150 0.000 1.369 971 N CA -0.142 52.752 53.050 -0.261 0.000 0.867 971 N CB 0.789 38.957 38.487 -0.533 0.000 1.341 971 N HN -0.041 nan 8.380 nan 0.000 0.495 972 K N 0.541 120.801 120.400 -0.233 0.000 2.103 972 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 972 K C 0.749 177.165 176.600 -0.306 0.000 1.048 972 K CA 1.136 57.116 56.287 -0.512 0.000 0.930 972 K CB -0.126 31.989 32.500 -0.640 0.000 0.716 972 K HN 0.388 nan 8.250 nan 0.000 0.444 973 N N 0.488 119.076 118.700 -0.187 0.000 2.463 973 N HA -0.075 4.664 4.740 -0.002 0.000 0.181 973 N C 1.675 177.151 175.510 -0.058 0.000 1.078 973 N CA 0.285 53.266 53.050 -0.115 0.000 0.902 973 N CB 0.230 38.659 38.487 -0.097 0.000 0.970 973 N HN 0.181 nan 8.380 nan 0.000 0.451 974 K N 0.435 120.808 120.400 -0.046 0.000 2.313 974 K HA 0.125 4.444 4.320 -0.002 0.000 0.197 974 K C -0.098 176.517 176.600 0.025 0.000 1.061 974 K CA 0.286 56.566 56.287 -0.013 0.000 0.980 974 K CB 0.667 33.151 32.500 -0.028 0.000 0.888 974 K HN -0.058 nan 8.250 nan 0.000 0.502 975 I N 4.204 124.819 120.570 0.075 0.000 2.307 975 I HA 0.114 4.283 4.170 -0.002 0.000 0.289 975 I C -0.500 175.702 176.117 0.142 0.000 1.021 975 I CA -0.777 60.590 61.300 0.112 0.000 1.224 975 I CB 0.325 38.447 38.000 0.203 0.000 1.376 975 I HN 0.254 nan 8.210 nan 0.000 0.470 976 N N 5.589 124.314 118.700 0.041 0.000 2.491 976 N HA 0.204 4.943 4.740 -0.002 0.000 0.279 976 N C 0.801 176.297 175.510 -0.024 0.000 1.236 976 N CA -0.803 52.274 53.050 0.045 0.000 0.982 976 N CB 0.714 39.213 38.487 0.021 0.000 1.194 976 N HN 0.341 nan 8.380 nan 0.000 0.582 977 L N -0.548 120.667 121.223 -0.014 0.000 2.013 977 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 977 L C 2.497 179.314 176.870 -0.088 0.000 1.073 977 L CA 2.956 57.762 54.840 -0.057 0.000 0.753 977 L CB -1.399 40.645 42.059 -0.024 0.000 0.890 977 L HN 0.773 nan 8.230 nan 0.000 0.432 978 K N -0.909 119.453 120.400 -0.064 0.000 2.063 978 K HA -0.261 4.058 4.320 -0.002 0.000 0.208 978 K C 2.087 178.605 176.600 -0.137 0.000 1.048 978 K CA 1.899 58.144 56.287 -0.071 0.000 0.928 978 K CB -1.198 31.281 32.500 -0.036 0.000 0.713 978 K HN 0.608 nan 8.250 nan 0.000 0.442 979 Q N 0.373 120.061 119.800 -0.186 0.000 2.119 979 Q HA -0.093 4.246 4.340 -0.002 0.000 0.201 979 Q C 2.294 177.916 176.000 -0.631 0.000 0.972 979 Q CA 1.960 57.545 55.803 -0.364 0.000 0.847 979 Q CB -0.078 28.459 28.738 -0.336 0.000 0.903 979 Q HN 0.799 nan 8.270 nan 0.000 0.433 980 Q N -0.496 119.048 119.800 -0.427 0.000 2.084 980 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 980 Q C 2.031 177.875 176.000 -0.260 0.000 0.978 980 Q CA 1.502 57.102 55.803 -0.338 0.000 0.844 980 Q CB -0.113 28.476 28.738 -0.247 0.000 0.898 980 Q HN 0.399 nan 8.270 nan 0.000 0.426 981 L N 0.362 121.444 121.223 -0.236 0.000 2.093 981 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 981 L C 2.167 178.910 176.870 -0.212 0.000 1.085 981 L CA 1.128 55.815 54.840 -0.255 0.000 0.755 981 L CB -0.338 41.648 42.059 -0.122 0.000 0.904 981 L HN 0.141 nan 8.230 nan 0.000 0.435 982 K N -0.752 119.552 120.400 -0.160 0.000 2.097 982 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 982 K C 2.124 178.747 176.600 0.038 0.000 1.049 982 K CA 1.300 57.547 56.287 -0.067 0.000 0.933 982 K CB -0.180 32.279 32.500 -0.068 0.000 0.717 982 K HN 0.124 nan 8.250 nan 0.000 0.442 983 Y N 0.745 121.013 120.300 -0.053 0.000 2.181 983 Y HA -0.126 4.415 4.550 -0.015 0.000 0.288 983 Y C 2.475 178.353 175.900 -0.038 0.000 1.146 983 Y CA 0.467 58.545 58.100 -0.036 0.000 1.164 983 Y CB -1.105 37.335 38.460 -0.033 0.000 0.982 983 Y HN 0.052 nan 8.280 nan 0.000 0.515 984 A N -0.141 122.694 122.820 0.024 0.000 1.883 984 A HA -0.166 4.152 4.320 -0.002 0.000 0.217 984 A C 2.535 180.103 177.584 -0.027 0.000 1.186 984 A CA 2.199 54.200 52.037 -0.059 0.000 0.624 984 A CB -1.220 17.348 19.000 -0.720 0.000 0.822 984 A HN 0.236 nan 8.150 nan 0.000 0.444 985 V N -0.104 119.781 119.914 -0.048 0.000 2.295 985 V HA -0.340 3.779 4.120 -0.002 0.000 0.246 985 V C 2.664 178.807 176.094 0.082 0.000 1.049 985 V CA 2.338 64.696 62.300 0.096 0.000 1.024 985 V CB -0.994 30.893 31.823 0.108 0.000 0.648 985 V HN 0.658 nan 8.190 nan 0.000 0.447 986 Q N -0.515 119.338 119.800 0.088 0.000 2.084 986 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 986 Q C 2.258 178.287 176.000 0.048 0.000 0.978 986 Q CA 1.888 57.744 55.803 0.089 0.000 0.844 986 Q CB -0.285 28.518 28.738 0.109 0.000 0.898 986 Q HN 0.591 nan 8.270 nan 0.000 0.426 987 I N 0.043 120.644 120.570 0.050 0.000 2.179 987 I HA -0.342 3.827 4.170 -0.002 0.000 0.242 987 I C 2.362 178.392 176.117 -0.145 0.000 1.088 987 I CA 0.815 62.123 61.300 0.014 0.000 1.357 987 I CB -0.349 37.760 38.000 0.181 0.000 1.051 987 I HN 0.319 nan 8.210 nan 0.000 0.409 988 C N 0.753 119.948 119.300 -0.175 0.000 2.425 988 C HA -0.136 4.322 4.460 -0.002 0.000 0.277 988 C C 2.752 177.613 174.990 -0.216 0.000 1.280 988 C CA 0.776 59.638 59.018 -0.261 0.000 1.744 988 C CB -0.960 26.744 27.740 -0.059 0.000 1.989 988 C HN 0.427 nan 8.230 nan 0.000 0.491 989 K N 0.589 120.942 120.400 -0.079 0.000 2.057 989 K HA -0.069 4.250 4.320 -0.002 0.000 0.207 989 K C 2.289 178.729 176.600 -0.267 0.000 1.049 989 K CA 1.610 57.873 56.287 -0.042 0.000 0.931 989 K CB -0.547 32.030 32.500 0.129 0.000 0.714 989 K HN 0.573 nan 8.250 nan 0.000 0.440 990 G N 1.220 109.852 108.800 -0.281 0.000 2.440 990 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.218 990 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.218 990 G C 1.458 176.194 174.900 -0.272 0.000 1.154 990 G CA 0.746 45.618 45.100 -0.380 0.000 0.767 990 G HN 0.070 nan 8.290 nan 0.000 0.552 991 M N 0.490 119.845 119.600 -0.408 0.000 2.193 991 M HA 0.053 4.531 4.480 -0.002 0.000 0.265 991 M C 2.061 178.055 176.300 -0.510 0.000 1.071 991 M CA 1.262 56.196 55.300 -0.610 0.000 1.140 991 M CB -0.926 30.835 32.600 -1.399 0.000 1.369 991 M HN 0.301 nan 8.290 nan 0.000 0.423 992 D N -0.308 119.839 120.400 -0.421 0.000 2.123 992 D HA -0.248 4.391 4.640 -0.002 0.000 0.196 992 D C 2.000 178.288 176.300 -0.020 0.000 0.992 992 D CA 1.374 55.322 54.000 -0.086 0.000 0.833 992 D CB -0.189 40.623 40.800 0.019 0.000 0.954 992 D HN 0.335 nan 8.370 nan 0.000 0.455 993 Y N 0.388 120.587 120.300 -0.168 0.000 2.097 993 Y HA -0.189 4.365 4.550 0.008 0.000 0.282 993 Y C 2.038 177.920 175.900 -0.031 0.000 1.152 993 Y CA 1.644 59.679 58.100 -0.109 0.000 1.136 993 Y CB -0.768 37.525 38.460 -0.279 0.000 0.975 993 Y HN 0.129 nan 8.280 nan 0.000 0.498 994 L N 0.605 121.780 121.223 -0.080 0.000 2.013 994 L HA -0.126 4.213 4.340 -0.002 0.000 0.212 994 L C 2.526 179.390 176.870 -0.010 0.000 1.073 994 L CA 2.447 57.276 54.840 -0.017 0.000 0.753 994 L CB -1.347 40.804 42.059 0.154 0.000 0.890 994 L HN 0.385 nan 8.230 nan 0.000 0.432 995 G N -1.602 107.202 108.800 0.005 0.000 2.418 995 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.217 995 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.217 995 G C 1.661 176.541 174.900 -0.033 0.000 1.158 995 G CA 1.089 46.218 45.100 0.048 0.000 0.771 995 G HN 0.598 nan 8.290 nan 0.000 0.545 996 S N 0.469 116.116 115.700 -0.087 0.000 2.400 996 S HA -0.054 4.415 4.470 -0.002 0.000 0.232 996 S C 2.083 176.575 174.600 -0.179 0.000 1.025 996 S CA 0.820 58.954 58.200 -0.110 0.000 0.993 996 S CB -0.224 62.920 63.200 -0.094 0.000 0.808 996 S HN 0.283 nan 8.310 nan 0.000 0.478 997 R N 0.898 121.234 120.500 -0.273 0.000 2.313 997 R HA 0.185 4.524 4.340 -0.002 0.000 0.199 997 R C 0.231 176.281 176.300 -0.416 0.000 0.958 997 R CA 0.432 56.351 56.100 -0.301 0.000 1.047 997 R CB -0.627 29.519 30.300 -0.257 0.000 0.955 997 R HN 0.677 nan 8.270 nan 0.000 0.481 998 Q N -1.139 118.495 119.800 -0.276 0.000 2.504 998 Q HA -0.210 4.129 4.340 -0.002 0.000 0.274 998 Q C -1.204 174.606 176.000 -0.315 0.000 1.103 998 Q CA 0.760 56.407 55.803 -0.261 0.000 0.962 998 Q CB -2.022 26.553 28.738 -0.271 0.000 1.322 998 Q HN 0.377 nan 8.270 nan 0.000 0.500 999 Y N -0.482 119.805 120.300 -0.020 0.000 2.420 999 Y HA 0.582 5.130 4.550 -0.004 0.000 0.334 999 Y C 0.660 176.605 175.900 0.075 0.000 1.094 999 Y CA -1.071 57.038 58.100 0.015 0.000 1.126 999 Y CB 1.476 39.946 38.460 0.016 0.000 1.217 999 Y HN -0.007 nan 8.280 nan 0.000 0.462 1000 V N -1.044 119.030 119.914 0.266 0.000 2.459 1000 V HA 0.301 4.420 4.120 -0.002 0.000 0.295 1000 V C 0.148 176.375 176.094 0.222 0.000 1.029 1000 V CA -0.659 61.788 62.300 0.244 0.000 0.874 1000 V CB 1.468 33.411 31.823 0.201 0.000 0.985 1000 V HN 1.003 nan 8.190 nan 0.000 0.438 1001 H N 4.150 123.333 119.070 0.188 0.000 2.363 1001 H HA 0.136 4.691 4.556 -0.000 0.000 0.301 1001 H C 1.581 176.959 175.328 0.083 0.000 1.074 1001 H CA 2.052 58.187 56.048 0.146 0.000 1.354 1001 H CB 0.141 29.987 29.762 0.139 0.000 1.397 1001 H HN 0.813 nan 8.280 nan 0.000 0.516 1002 R N -1.086 119.558 120.500 0.240 0.000 3.994 1002 R HA -0.194 4.145 4.340 -0.002 0.000 0.403 1002 R C -0.536 175.984 176.300 0.366 0.000 1.126 1002 R CA 1.093 57.285 56.100 0.152 0.000 1.143 1002 R CB -1.764 28.374 30.300 -0.270 0.000 1.695 1002 R HN 0.454 nan 8.270 nan 0.000 0.555 1003 D N -0.105 120.592 120.400 0.495 0.000 2.996 1003 D HA 0.108 4.747 4.640 -0.002 0.000 0.343 1003 D C -1.184 175.306 176.300 0.316 0.000 1.574 1003 D CA -0.366 53.841 54.000 0.344 0.000 0.773 1003 D CB 0.356 41.249 40.800 0.155 0.000 1.241 1003 D HN 0.042 nan 8.370 nan 0.000 0.469 1004 L N 1.725 123.142 121.223 0.324 0.000 2.342 1004 L HA 0.709 5.048 4.340 -0.002 0.000 0.285 1004 L C -0.536 176.398 176.870 0.107 0.000 1.095 1004 L CA 0.119 55.004 54.840 0.074 0.000 0.843 1004 L CB 0.189 42.334 42.059 0.144 0.000 1.201 1004 L HN 0.153 nan 8.230 nan 0.000 0.445 1005 A N 3.849 126.630 122.820 -0.066 0.000 2.609 1005 A HA 0.745 5.064 4.320 -0.002 0.000 0.291 1005 A C 0.623 178.199 177.584 -0.013 0.000 1.096 1005 A CA -0.144 51.821 52.037 -0.120 0.000 0.684 1005 A CB 0.811 19.294 19.000 -0.861 0.000 1.282 1005 A HN 0.876 nan 8.150 nan 0.000 0.412 1006 A N 0.514 123.401 122.820 0.112 0.000 2.024 1006 A HA -0.140 4.179 4.320 -0.002 0.000 0.220 1006 A C 1.907 179.491 177.584 -0.001 0.000 1.164 1006 A CA 1.882 53.964 52.037 0.074 0.000 0.643 1006 A CB -0.613 18.466 19.000 0.131 0.000 0.806 1006 A HN 0.989 nan 8.150 nan 0.000 0.451 1007 R N -0.846 119.629 120.500 -0.043 0.000 2.241 1007 R HA -0.019 4.320 4.340 -0.002 0.000 0.224 1007 R C 0.447 176.693 176.300 -0.090 0.000 1.101 1007 R CA 1.494 57.551 56.100 -0.071 0.000 0.995 1007 R CB -0.384 29.847 30.300 -0.115 0.000 0.870 1007 R HN 0.341 nan 8.270 nan 0.000 0.463 1008 N N 0.480 119.119 118.700 -0.102 0.000 2.205 1008 N HA 0.113 4.851 4.740 -0.002 0.000 0.201 1008 N C -0.875 174.563 175.510 -0.121 0.000 1.128 1008 N CA 0.076 53.060 53.050 -0.109 0.000 0.867 1008 N CB 1.333 39.761 38.487 -0.099 0.000 0.996 1008 N HN -0.040 nan 8.380 nan 0.000 0.503 1009 V N 2.481 122.336 119.914 -0.098 0.000 2.350 1009 V HA 0.366 4.485 4.120 -0.002 0.000 0.276 1009 V C 0.216 176.237 176.094 -0.122 0.000 1.028 1009 V CA -0.583 61.653 62.300 -0.106 0.000 0.860 1009 V CB 1.417 33.191 31.823 -0.081 0.000 0.990 1009 V HN 0.004 nan 8.190 nan 0.000 0.453 1010 L N 5.038 126.182 121.223 -0.132 0.000 2.343 1010 L HA 0.606 4.945 4.340 -0.002 0.000 0.275 1010 L C -0.358 176.371 176.870 -0.235 0.000 1.056 1010 L CA -0.842 53.905 54.840 -0.154 0.000 0.804 1010 L CB 1.910 43.902 42.059 -0.112 0.000 1.203 1010 L HN 0.313 nan 8.230 nan 0.000 0.440 1011 V N 1.760 121.490 119.914 -0.306 0.000 2.328 1011 V HA 0.097 4.216 4.120 -0.002 0.000 0.278 1011 V C 0.884 176.757 176.094 -0.370 0.000 1.021 1011 V CA -0.272 61.759 62.300 -0.448 0.000 0.838 1011 V CB 1.164 32.529 31.823 -0.763 0.000 0.999 1011 V HN 0.900 nan 8.190 nan 0.000 0.447 1012 E N 3.835 123.863 120.200 -0.288 0.000 2.072 1012 E HA -0.039 4.310 4.350 -0.002 0.000 0.190 1012 E C 0.897 177.364 176.600 -0.222 0.000 0.982 1012 E CA 1.206 57.468 56.400 -0.229 0.000 0.803 1012 E CB 0.421 30.032 29.700 -0.148 0.000 0.755 1012 E HN 0.830 nan 8.360 nan 0.000 0.453 1013 S N -1.833 113.737 115.700 -0.216 0.000 2.672 1013 S HA 0.086 4.554 4.470 -0.002 0.000 0.271 1013 S C 0.603 175.087 174.600 -0.194 0.000 1.171 1013 S CA -0.359 57.738 58.200 -0.172 0.000 0.817 1013 S CB 0.962 64.139 63.200 -0.038 0.000 1.150 1013 S HN 0.192 nan 8.310 nan 0.000 0.478 1014 E N 0.095 120.202 120.200 -0.156 0.000 2.187 1014 E HA -0.261 4.088 4.350 -0.002 0.000 0.199 1014 E C 0.798 177.325 176.600 -0.121 0.000 1.004 1014 E CA 1.828 58.142 56.400 -0.143 0.000 0.813 1014 E CB -0.251 29.227 29.700 -0.370 0.000 0.736 1014 E HN 0.691 nan 8.360 nan 0.000 0.468 1015 H N -1.506 117.651 119.070 0.146 0.000 2.652 1015 H HA 0.217 4.774 4.556 0.002 0.000 0.274 1015 H C 0.108 175.532 175.328 0.159 0.000 1.021 1015 H CA 0.174 56.310 56.048 0.148 0.000 1.187 1015 H CB 0.746 30.546 29.762 0.064 0.000 1.505 1015 H HN 0.108 nan 8.280 nan 0.000 0.530 1016 Q N 1.643 121.543 119.800 0.166 0.000 2.268 1016 Q HA 0.425 4.763 4.340 -0.002 0.000 0.266 1016 Q C -1.360 174.574 176.000 -0.110 0.000 1.006 1016 Q CA -0.676 55.162 55.803 0.058 0.000 0.824 1016 Q CB 2.332 31.085 28.738 0.025 0.000 1.306 1016 Q HN 0.095 nan 8.270 nan 0.000 0.424 1017 V N 0.078 119.912 119.914 -0.134 0.000 2.919 1017 V HA 0.806 4.925 4.120 -0.002 0.000 0.316 1017 V C -1.094 174.936 176.094 -0.108 0.000 1.077 1017 V CA -0.742 61.420 62.300 -0.229 0.000 0.977 1017 V CB 2.136 33.724 31.823 -0.391 0.000 1.039 1017 V HN 0.761 nan 8.190 nan 0.000 0.441 1018 K N 2.680 123.018 120.400 -0.104 0.000 2.464 1018 K HA 0.604 4.923 4.320 -0.002 0.000 0.253 1018 K C -1.272 175.308 176.600 -0.034 0.000 0.933 1018 K CA -0.808 55.458 56.287 -0.035 0.000 0.801 1018 K CB 2.867 35.355 32.500 -0.020 0.000 1.271 1018 K HN 0.689 nan 8.250 nan 0.000 0.430 1019 I N 1.496 122.070 120.570 0.006 0.000 2.587 1019 I HA 0.004 4.173 4.170 -0.002 0.000 0.284 1019 I C 1.190 177.316 176.117 0.015 0.000 1.134 1019 I CA 0.632 61.905 61.300 -0.045 0.000 1.410 1019 I CB 0.506 38.484 38.000 -0.035 0.000 1.392 1019 I HN 0.943 nan 8.210 nan 0.000 0.545 1020 G N 4.142 112.883 108.800 -0.099 0.000 3.441 1020 G HA2 0.166 4.124 3.960 -0.002 0.000 0.263 1020 G HA3 0.166 4.124 3.960 -0.002 0.000 0.263 1020 G C -0.384 174.507 174.900 -0.015 0.000 1.014 1020 G CA 0.019 45.119 45.100 -0.001 0.000 0.833 1020 G HN 0.621 nan 8.290 nan 0.000 0.514 1021 D N -1.347 118.916 120.400 -0.230 0.000 2.736 1021 D HA 0.559 5.198 4.640 -0.002 0.000 0.223 1021 D C -1.050 174.924 176.300 -0.542 0.000 1.231 1021 D CA -0.644 53.265 54.000 -0.153 0.000 0.818 1021 D CB 1.540 42.295 40.800 -0.075 0.000 1.587 1021 D HN -0.102 nan 8.370 nan 0.000 0.463 1022 F N 1.280 121.242 119.950 0.020 0.000 2.777 1022 F HA 0.327 4.850 4.527 -0.007 0.000 0.361 1022 F C 1.631 177.364 175.800 -0.112 0.000 1.254 1022 F CA -0.613 57.309 58.000 -0.129 0.000 1.181 1022 F CB 1.299 40.228 39.000 -0.118 0.000 1.082 1022 F HN 0.514 nan 8.300 nan 0.000 0.510 1023 G N 0.335 109.179 108.800 0.074 0.000 2.448 1023 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.219 1023 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.219 1023 G C 1.240 176.241 174.900 0.168 0.000 1.127 1023 G CA 0.735 45.963 45.100 0.215 0.000 0.766 1023 G HN 0.380 nan 8.290 nan 0.000 0.552 1024 L N 0.885 122.072 121.223 -0.060 0.000 2.857 1024 L HA 0.198 4.536 4.340 -0.002 0.000 0.249 1024 L C 0.379 177.153 176.870 -0.160 0.000 1.172 1024 L CA -0.281 54.486 54.840 -0.121 0.000 0.980 1024 L CB 0.331 42.257 42.059 -0.221 0.000 1.299 1024 L HN -0.054 nan 8.230 nan 0.000 0.535 1025 T N 1.922 116.387 114.554 -0.149 0.000 2.901 1025 T HA 0.225 4.574 4.350 -0.002 0.000 0.301 1025 T C 0.253 174.926 174.700 -0.044 0.000 1.012 1025 T CA 0.151 62.183 62.100 -0.113 0.000 1.135 1025 T CB 0.899 69.726 68.868 -0.067 0.000 0.936 1025 T HN 0.003 nan 8.240 nan 0.000 0.539 1026 K N 1.154 121.568 120.400 0.023 0.000 2.435 1026 K HA 0.701 5.020 4.320 -0.002 0.000 0.251 1026 K C -0.683 176.041 176.600 0.207 0.000 0.954 1026 K CA -0.893 55.434 56.287 0.066 0.000 0.820 1026 K CB 2.336 34.817 32.500 -0.031 0.000 1.292 1026 K HN 0.594 nan 8.250 nan 0.000 0.436 1027 A N 2.579 125.497 122.820 0.164 0.000 2.301 1027 A HA 0.519 4.838 4.320 -0.002 0.000 0.298 1027 A C 0.058 177.624 177.584 -0.031 0.000 1.185 1027 A CA -0.589 51.469 52.037 0.034 0.000 0.830 1027 A CB -0.154 18.815 19.000 -0.053 0.000 1.112 1027 A HN 0.648 nan 8.150 nan 0.000 0.508 1028 I N 2.170 122.702 120.570 -0.064 0.000 2.441 1028 I HA 0.363 4.531 4.170 -0.002 0.000 0.287 1028 I C 1.239 177.304 176.117 -0.088 0.000 1.049 1028 I CA -0.049 61.212 61.300 -0.064 0.000 1.381 1028 I CB 1.010 38.980 38.000 -0.050 0.000 1.409 1028 I HN 0.878 nan 8.210 nan 0.000 0.523 1029 E N 4.557 124.713 120.200 -0.072 0.000 2.413 1029 E HA 0.126 4.475 4.350 -0.002 0.000 0.263 1029 E C 0.132 176.692 176.600 -0.067 0.000 1.015 1029 E CA -0.419 55.939 56.400 -0.069 0.000 0.916 1029 E CB -0.015 29.652 29.700 -0.055 0.000 0.947 1029 E HN 0.646 nan 8.360 nan 0.000 0.440 1030 T N 3.087 117.601 114.554 -0.067 0.000 2.908 1030 T HA 0.234 4.583 4.350 -0.002 0.000 0.301 1030 T C 0.190 174.865 174.700 -0.042 0.000 1.019 1030 T CA 0.951 63.016 62.100 -0.057 0.000 1.152 1030 T CB 0.078 68.914 68.868 -0.054 0.000 0.966 1030 T HN 0.733 nan 8.240 nan 0.000 0.540 1031 D N 0.113 120.493 120.400 -0.034 0.000 2.911 1031 D HA -0.119 4.520 4.640 -0.002 0.000 0.199 1031 D C 0.209 176.494 176.300 -0.025 0.000 1.041 1031 D CA 1.265 55.251 54.000 -0.024 0.000 1.013 1031 D CB -0.297 40.490 40.800 -0.021 0.000 1.093 1031 D HN 0.441 nan 8.370 nan 0.000 0.431 1032 K N 0.924 121.302 120.400 -0.037 0.000 2.095 1032 K HA 0.509 4.828 4.320 -0.002 0.000 0.252 1032 K C 0.790 177.357 176.600 -0.054 0.000 0.977 1032 K CA -0.307 55.950 56.287 -0.050 0.000 0.900 1032 K CB 1.770 34.230 32.500 -0.066 0.000 1.060 1032 K HN 0.106 nan 8.250 nan 0.000 0.449 1037 V N 4.146 124.155 119.914 0.158 0.000 2.530 1037 V HA 0.266 4.384 4.120 -0.002 0.000 0.282 1037 V C 0.889 177.031 176.094 0.080 0.000 1.048 1037 V CA 0.016 62.380 62.300 0.107 0.000 0.997 1037 V CB 1.395 33.315 31.823 0.162 0.000 0.987 1037 V HN 0.790 nan 8.190 nan 0.000 0.477 1038 K N 1.720 122.145 120.400 0.042 0.000 2.335 1038 K HA 0.164 4.482 4.320 -0.002 0.000 0.195 1038 K C 0.228 176.849 176.600 0.035 0.000 1.058 1038 K CA 0.162 56.468 56.287 0.032 0.000 0.988 1038 K CB 0.270 32.779 32.500 0.014 0.000 0.880 1038 K HN 0.626 nan 8.250 nan 0.000 0.513 1039 D N 0.628 121.048 120.400 0.034 0.000 2.446 1039 D HA 0.112 4.751 4.640 -0.002 0.000 0.251 1039 D C -0.821 175.509 176.300 0.050 0.000 1.137 1039 D CA -0.188 53.835 54.000 0.037 0.000 0.890 1039 D CB 0.723 41.540 40.800 0.028 0.000 1.071 1039 D HN -0.133 nan 8.370 nan 0.000 0.528 1040 D N 2.503 122.945 120.400 0.069 0.000 2.427 1040 D HA 0.124 4.763 4.640 -0.002 0.000 0.224 1040 D C 1.502 177.836 176.300 0.056 0.000 1.157 1040 D CA -0.026 54.032 54.000 0.097 0.000 0.828 1040 D CB 0.437 41.325 40.800 0.148 0.000 0.974 1040 D HN 0.397 nan 8.370 nan 0.000 0.498 1041 R N 0.110 120.633 120.500 0.037 0.000 2.193 1041 R HA -0.082 4.256 4.340 -0.002 0.000 0.229 1041 R C 0.114 176.418 176.300 0.006 0.000 1.110 1041 R CA 0.860 56.976 56.100 0.026 0.000 0.988 1041 R CB 0.278 30.600 30.300 0.036 0.000 0.871 1041 R HN -0.074 nan 8.270 nan 0.000 0.458 1042 D N -0.076 120.309 120.400 -0.024 0.000 2.772 1042 D HA 0.146 4.785 4.640 -0.002 0.000 0.326 1042 D C -1.192 175.059 176.300 -0.081 0.000 1.207 1042 D CA -0.054 53.925 54.000 -0.036 0.000 0.777 1042 D CB 0.655 41.458 40.800 0.005 0.000 1.169 1042 D HN -0.156 nan 8.370 nan 0.000 0.506 1043 S N 1.724 117.380 115.700 -0.072 0.000 2.548 1043 S HA 0.302 4.771 4.470 -0.002 0.000 0.277 1043 S C -2.165 172.249 174.600 -0.311 0.000 1.315 1043 S CA -0.862 57.236 58.200 -0.169 0.000 1.050 1043 S CB 1.073 64.265 63.200 -0.013 0.000 0.918 1043 S HN 0.268 nan 8.310 nan 0.000 0.497 1044 P HA 0.108 nan 4.420 nan 0.000 0.244 1044 P C 1.057 178.158 177.300 -0.332 0.000 1.769 1044 P CA -0.294 62.655 63.100 -0.251 0.000 1.102 1044 P CB -0.146 31.437 31.700 -0.195 0.000 1.937 1045 V N -1.093 118.626 119.914 -0.325 0.000 2.469 1045 V HA -0.229 3.890 4.120 -0.002 0.000 0.251 1045 V C 1.656 177.588 176.094 -0.271 0.000 1.064 1045 V CA 1.331 63.404 62.300 -0.380 0.000 1.066 1045 V CB -1.913 29.645 31.823 -0.441 0.000 0.667 1045 V HN 0.100 nan 8.190 nan 0.000 0.461 1046 F N -1.381 118.644 119.950 0.126 0.000 2.699 1046 F HA 0.142 4.667 4.527 -0.003 0.000 0.298 1046 F C 2.033 177.872 175.800 0.065 0.000 1.154 1046 F CA 0.822 58.843 58.000 0.034 0.000 1.457 1046 F CB -0.172 38.855 39.000 0.045 0.000 1.106 1046 F HN 0.231 nan 8.300 nan 0.000 0.585 1047 W N -1.701 119.760 121.300 0.269 0.000 3.127 1047 W HA 0.137 4.795 4.660 -0.004 0.000 0.344 1047 W C -0.307 176.568 176.519 0.592 0.000 1.151 1047 W CA -0.135 57.461 57.345 0.418 0.000 1.765 1047 W CB 0.185 29.855 29.460 0.349 0.000 1.085 1047 W HN -0.205 nan 8.180 nan 0.000 0.596 1048 Y N 1.036 121.504 120.300 0.280 0.000 2.342 1048 Y HA 0.499 5.047 4.550 -0.003 0.000 0.334 1048 Y C 0.745 176.277 175.900 -0.614 0.000 1.067 1048 Y CA -1.844 56.245 58.100 -0.018 0.000 1.128 1048 Y CB 0.605 39.036 38.460 -0.048 0.000 1.200 1048 Y HN -0.231 nan 8.280 nan 0.000 0.464 1049 A N 5.792 128.077 122.820 -0.892 0.000 2.406 1049 A HA 0.288 4.607 4.320 -0.002 0.000 0.243 1049 A C -1.609 175.308 177.584 -1.110 0.000 1.082 1049 A CA -1.088 49.942 52.037 -1.679 0.000 0.786 1049 A CB -0.122 18.279 19.000 -0.998 0.000 1.029 1049 A HN 0.605 nan 8.150 nan 0.000 0.495 1050 P HA -0.208 nan 4.420 nan 0.000 0.216 1050 P C 1.339 178.278 177.300 -0.601 0.000 1.150 1050 P CA 1.668 64.253 63.100 -0.859 0.000 0.837 1050 P CB 0.079 30.995 31.700 -1.307 0.000 0.786 1051 E N -0.487 119.354 120.200 -0.598 0.000 2.153 1051 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 1051 E C 1.706 178.055 176.600 -0.419 0.000 0.988 1051 E CA 1.398 57.562 56.400 -0.394 0.000 0.811 1051 E CB -1.570 27.942 29.700 -0.313 0.000 0.746 1051 E HN 0.247 nan 8.360 nan 0.000 0.466 1052 C N 1.129 120.055 119.300 -0.625 0.000 2.446 1052 C HA 0.052 4.511 4.460 -0.002 0.000 0.277 1052 C C 2.938 177.692 174.990 -0.394 0.000 1.275 1052 C CA 0.335 58.842 59.018 -0.852 0.000 1.727 1052 C CB -1.113 25.834 27.740 -1.323 0.000 2.010 1052 C HN 0.342 nan 8.230 nan 0.000 0.486 1053 L N 0.046 121.090 121.223 -0.298 0.000 2.072 1053 L HA -0.115 4.224 4.340 -0.002 0.000 0.205 1053 L C 2.619 179.407 176.870 -0.137 0.000 1.079 1053 L CA 1.539 56.282 54.840 -0.161 0.000 0.752 1053 L CB -0.499 41.440 42.059 -0.200 0.000 0.906 1053 L HN 0.342 nan 8.230 nan 0.000 0.436 1054 M N -1.464 118.036 119.600 -0.168 0.000 2.334 1054 M HA -0.083 4.396 4.480 -0.002 0.000 0.266 1054 M C 1.471 177.721 176.300 -0.082 0.000 1.082 1054 M CA 1.467 56.703 55.300 -0.106 0.000 1.141 1054 M CB 0.176 32.722 32.600 -0.090 0.000 1.380 1054 M HN 0.206 nan 8.290 nan 0.000 0.440 1055 Q N -1.303 118.432 119.800 -0.109 0.000 2.113 1055 Q HA 0.236 4.575 4.340 -0.002 0.000 0.225 1055 Q C 0.206 176.166 176.000 -0.066 0.000 0.786 1055 Q CA -0.100 55.661 55.803 -0.070 0.000 0.989 1055 Q CB 1.231 29.938 28.738 -0.053 0.000 1.174 1055 Q HN 0.254 nan 8.270 nan 0.000 0.470 1056 S N 1.027 116.663 115.700 -0.107 0.000 3.521 1056 S HA -0.169 4.299 4.470 -0.002 0.000 0.328 1056 S C -0.313 174.258 174.600 -0.049 0.000 1.165 1056 S CA 1.054 59.228 58.200 -0.044 0.000 0.941 1056 S CB -1.051 62.205 63.200 0.094 0.000 0.951 1056 S HN 0.325 nan 8.310 nan 0.000 0.539 1057 K N 0.284 120.560 120.400 -0.207 0.000 2.211 1057 K HA 0.546 4.864 4.320 -0.002 0.000 0.275 1057 K C -0.670 175.736 176.600 -0.325 0.000 1.024 1057 K CA -0.038 56.163 56.287 -0.144 0.000 0.887 1057 K CB 0.654 33.132 32.500 -0.037 0.000 1.084 1057 K HN 0.137 nan 8.250 nan 0.000 0.463 1058 F N 2.831 122.713 119.950 -0.112 0.000 2.445 1058 F HA 0.334 4.860 4.527 -0.003 0.000 0.348 1058 F C -0.402 175.361 175.800 -0.062 0.000 1.125 1058 F CA -0.691 57.281 58.000 -0.046 0.000 0.983 1058 F CB 0.866 39.816 39.000 -0.082 0.000 1.198 1058 F HN 0.438 nan 8.300 nan 0.000 0.436 1059 Y N 2.417 122.763 120.300 0.077 0.000 2.568 1059 Y HA 0.394 4.943 4.550 -0.003 0.000 0.327 1059 Y C 1.387 177.365 175.900 0.131 0.000 1.163 1059 Y CA -1.077 57.068 58.100 0.074 0.000 1.219 1059 Y CB 1.137 39.607 38.460 0.016 0.000 1.308 1059 Y HN 0.424 nan 8.280 nan 0.000 0.503 1060 I N 0.657 121.409 120.570 0.303 0.000 2.208 1060 I HA -0.338 3.831 4.170 -0.002 0.000 0.245 1060 I C 2.303 178.573 176.117 0.255 0.000 1.097 1060 I CA 1.659 63.130 61.300 0.285 0.000 1.363 1060 I CB -0.448 37.696 38.000 0.240 0.000 1.051 1060 I HN 0.829 nan 8.210 nan 0.000 0.413 1061 A N -0.048 122.884 122.820 0.187 0.000 2.076 1061 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 1061 A C 2.428 180.095 177.584 0.138 0.000 1.160 1061 A CA 2.118 54.206 52.037 0.085 0.000 0.653 1061 A CB -0.580 18.415 19.000 -0.008 0.000 0.801 1061 A HN 0.433 nan 8.150 nan 0.000 0.455 1062 S N -0.044 115.768 115.700 0.188 0.000 2.387 1062 S HA -0.105 4.363 4.470 -0.002 0.000 0.226 1062 S C 1.491 176.293 174.600 0.337 0.000 1.026 1062 S CA 1.132 59.436 58.200 0.175 0.000 0.972 1062 S CB -0.297 62.957 63.200 0.088 0.000 0.814 1062 S HN 0.597 nan 8.310 nan 0.000 0.477 1063 D N 1.189 121.826 120.400 0.395 0.000 2.178 1063 D HA -0.019 4.620 4.640 -0.002 0.000 0.202 1063 D C 1.984 178.618 176.300 0.556 0.000 0.974 1063 D CA 0.512 54.826 54.000 0.524 0.000 0.841 1063 D CB -0.335 40.818 40.800 0.587 0.000 0.953 1063 D HN 0.153 nan 8.370 nan 0.000 0.478 1064 V N 0.830 120.889 119.914 0.241 0.000 2.295 1064 V HA -0.211 3.907 4.120 -0.002 0.000 0.246 1064 V C 2.205 178.470 176.094 0.285 0.000 1.049 1064 V CA 1.366 63.617 62.300 -0.081 0.000 1.024 1064 V CB -0.463 31.140 31.823 -0.368 0.000 0.648 1064 V HN 0.397 nan 8.190 nan 0.000 0.447 1065 W N 1.226 122.642 121.300 0.193 0.000 2.302 1065 W HA -0.277 4.382 4.660 -0.002 0.000 0.320 1065 W C 2.591 179.400 176.519 0.484 0.000 1.241 1065 W CA 2.585 60.143 57.345 0.355 0.000 1.264 1065 W CB -0.762 28.849 29.460 0.252 0.000 1.154 1065 W HN 0.350 nan 8.180 nan 0.000 0.483 1066 S N 0.587 116.778 115.700 0.818 0.000 2.383 1066 S HA -0.244 4.225 4.470 -0.002 0.000 0.229 1066 S C 1.536 176.522 174.600 0.643 0.000 1.030 1066 S CA 1.581 60.254 58.200 0.788 0.000 1.002 1066 S CB -1.128 62.519 63.200 0.745 0.000 0.829 1066 S HN 0.357 nan 8.310 nan 0.000 0.467 1067 F N 2.888 123.119 119.950 0.469 0.000 2.095 1067 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 1067 F C 2.287 178.260 175.800 0.290 0.000 1.104 1067 F CA 1.309 59.543 58.000 0.391 0.000 1.232 1067 F CB -1.118 38.167 39.000 0.475 0.000 0.987 1067 F HN 0.202 nan 8.300 nan 0.000 0.475 1068 G N 0.272 109.072 108.800 -0.000 0.000 2.513 1068 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.219 1068 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.219 1068 G C 1.716 176.659 174.900 0.073 0.000 1.160 1068 G CA 1.587 46.492 45.100 -0.325 0.000 0.767 1068 G HN 0.386 nan 8.290 nan 0.000 0.571 1069 V N 0.710 120.879 119.914 0.426 0.000 2.358 1069 V HA -0.148 3.971 4.120 -0.002 0.000 0.246 1069 V C 3.110 179.354 176.094 0.249 0.000 1.047 1069 V CA 2.245 64.744 62.300 0.331 0.000 1.035 1069 V CB -0.965 30.907 31.823 0.083 0.000 0.658 1069 V HN 0.385 nan 8.190 nan 0.000 0.452 1070 T N 0.736 115.460 114.554 0.284 0.000 2.759 1070 T HA -0.188 4.161 4.350 -0.002 0.000 0.269 1070 T C 1.893 176.594 174.700 0.001 0.000 1.042 1070 T CA 1.768 64.010 62.100 0.237 0.000 1.140 1070 T CB -0.329 68.680 68.868 0.236 0.000 0.864 1070 T HN 0.299 nan 8.240 nan 0.000 0.455 1071 L N 0.845 121.892 121.223 -0.293 0.000 2.046 1071 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 1071 L C 2.329 179.145 176.870 -0.090 0.000 1.077 1071 L CA 1.840 56.482 54.840 -0.330 0.000 0.747 1071 L CB -0.835 40.879 42.059 -0.576 0.000 0.896 1071 L HN 0.350 nan 8.230 nan 0.000 0.432 1072 H N 0.113 119.150 119.070 -0.054 0.000 2.319 1072 H HA -0.186 4.369 4.556 -0.002 0.000 0.299 1072 H C 2.002 177.339 175.328 0.015 0.000 1.092 1072 H CA 2.256 58.324 56.048 0.033 0.000 1.302 1072 H CB 0.177 30.026 29.762 0.146 0.000 1.373 1072 H HN 0.533 nan 8.280 nan 0.000 0.497 1073 E N 0.079 120.398 120.200 0.198 0.000 2.049 1073 E HA -0.198 4.151 4.350 -0.002 0.000 0.198 1073 E C 2.570 179.189 176.600 0.032 0.000 1.007 1073 E CA 1.166 57.660 56.400 0.156 0.000 0.809 1073 E CB -0.129 29.718 29.700 0.244 0.000 0.749 1073 E HN 0.248 nan 8.360 nan 0.000 0.450 1074 L N 0.672 121.892 121.223 -0.006 0.000 1.990 1074 L HA -0.248 4.090 4.340 -0.002 0.000 0.213 1074 L C 2.354 179.075 176.870 -0.249 0.000 1.072 1074 L CA 1.551 56.343 54.840 -0.080 0.000 0.755 1074 L CB -0.358 41.667 42.059 -0.057 0.000 0.889 1074 L HN 0.155 nan 8.230 nan 0.000 0.432 1075 L N -1.296 119.784 121.223 -0.237 0.000 2.275 1075 L HA -0.143 4.196 4.340 -0.002 0.000 0.215 1075 L C 1.985 178.703 176.870 -0.254 0.000 1.119 1075 L CA 1.415 56.080 54.840 -0.291 0.000 0.790 1075 L CB -0.849 41.078 42.059 -0.220 0.000 0.919 1075 L HN 0.478 nan 8.230 nan 0.000 0.443 1076 T N -5.548 108.901 114.554 -0.175 0.000 3.163 1076 T HA 0.019 4.368 4.350 -0.002 0.000 0.252 1076 T C 0.446 175.246 174.700 0.166 0.000 1.056 1076 T CA -0.406 61.687 62.100 -0.011 0.000 0.947 1076 T CB -0.319 68.527 68.868 -0.036 0.000 1.016 1076 T HN 0.283 nan 8.240 nan 0.000 0.554 1077 Y N -0.463 119.834 120.300 -0.006 0.000 3.825 1077 Y HA -0.300 4.250 4.550 -0.001 0.000 0.221 1077 Y C 1.398 177.316 175.900 0.030 0.000 1.195 1077 Y CA 0.007 58.115 58.100 0.014 0.000 1.699 1077 Y CB -2.889 35.565 38.460 -0.011 0.000 1.531 1077 Y HN 0.527 nan 8.280 nan 0.000 0.640 1078 C N -0.124 119.259 119.300 0.137 0.000 4.274 1078 C HA -0.276 4.183 4.460 -0.002 0.000 0.297 1078 C C 0.916 175.976 174.990 0.118 0.000 1.446 1078 C CA 0.409 59.507 59.018 0.133 0.000 2.016 1078 C CB -2.063 25.754 27.740 0.129 0.000 1.273 1078 C HN 0.765 nan 8.230 nan 0.000 0.782 1079 D N 0.657 121.124 120.400 0.113 0.000 2.472 1079 D HA 0.260 4.899 4.640 -0.002 0.000 0.248 1079 D C 1.341 177.681 176.300 0.067 0.000 1.174 1079 D CA 0.980 55.026 54.000 0.076 0.000 0.883 1079 D CB 0.897 41.734 40.800 0.063 0.000 1.149 1079 D HN 0.617 nan 8.370 nan 0.000 0.488 1080 S N 2.755 118.487 115.700 0.054 0.000 2.383 1080 S HA -0.236 4.232 4.470 -0.002 0.000 0.229 1080 S C 1.319 175.936 174.600 0.028 0.000 1.030 1080 S CA 1.023 59.252 58.200 0.049 0.000 1.002 1080 S CB -0.086 63.137 63.200 0.038 0.000 0.829 1080 S HN 0.578 nan 8.310 nan 0.000 0.467 1081 D N 1.387 121.798 120.400 0.017 0.000 2.348 1081 D HA 0.077 4.716 4.640 -0.002 0.000 0.216 1081 D C 0.890 177.186 176.300 -0.006 0.000 0.970 1081 D CA 0.834 54.835 54.000 0.000 0.000 0.889 1081 D CB -0.066 40.733 40.800 -0.002 0.000 0.912 1081 D HN 0.512 nan 8.370 nan 0.000 0.524 1082 S N -0.298 115.410 115.700 0.014 0.000 2.663 1082 S HA 0.044 4.513 4.470 -0.002 0.000 0.243 1082 S C 0.630 175.244 174.600 0.023 0.000 1.009 1082 S CA -0.482 57.731 58.200 0.021 0.000 0.988 1082 S CB 0.578 63.813 63.200 0.057 0.000 0.896 1082 S HN 0.194 nan 8.310 nan 0.000 0.502 1083 S N 2.405 118.109 115.700 0.007 0.000 2.568 1083 S HA 0.168 4.637 4.470 -0.002 0.000 0.282 1083 S C -1.739 172.763 174.600 -0.163 0.000 1.338 1083 S CA -0.680 57.522 58.200 0.003 0.000 1.045 1083 S CB 0.616 63.860 63.200 0.073 0.000 0.873 1083 S HN -0.066 nan 8.310 nan 0.000 0.516 1084 P HA -0.239 nan 4.420 nan 0.000 0.218 1084 P C 1.655 178.706 177.300 -0.415 0.000 1.154 1084 P CA 1.692 64.492 63.100 -0.500 0.000 0.872 1084 P CB -0.051 31.059 31.700 -0.983 0.000 0.790 1085 M N -1.186 118.131 119.600 -0.472 0.000 2.077 1085 M HA -0.147 4.331 4.480 -0.002 0.000 0.261 1085 M C 1.989 177.951 176.300 -0.562 0.000 1.070 1085 M CA 2.269 57.045 55.300 -0.874 0.000 1.125 1085 M CB -0.513 31.810 32.600 -0.461 0.000 1.339 1085 M HN -0.120 nan 8.290 nan 0.000 0.409 1086 A N 0.708 123.359 122.820 -0.281 0.000 1.908 1086 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 1086 A C 2.002 179.481 177.584 -0.176 0.000 1.181 1086 A CA 1.674 53.607 52.037 -0.174 0.000 0.627 1086 A CB -1.074 17.869 19.000 -0.095 0.000 0.818 1086 A HN 0.610 nan 8.150 nan 0.000 0.445 1087 L N -2.334 118.751 121.223 -0.230 0.000 2.027 1087 L HA -0.125 4.214 4.340 -0.002 0.000 0.206 1087 L C 2.559 179.280 176.870 -0.249 0.000 1.074 1087 L CA 1.395 56.077 54.840 -0.263 0.000 0.745 1087 L CB -0.689 41.145 42.059 -0.376 0.000 0.898 1087 L HN 0.398 nan 8.230 nan 0.000 0.433 1088 F N 0.116 119.928 119.950 -0.231 0.000 2.171 1088 F HA -0.217 4.308 4.527 -0.003 0.000 0.300 1088 F C 2.378 178.149 175.800 -0.048 0.000 1.090 1088 F CA 0.920 58.854 58.000 -0.109 0.000 1.293 1088 F CB -0.166 38.853 39.000 0.031 0.000 1.013 1088 F HN -0.026 nan 8.300 nan 0.000 0.486 1089 L N -0.470 120.769 121.223 0.028 0.000 2.191 1089 L HA -0.207 4.131 4.340 -0.002 0.000 0.212 1089 L C 2.160 179.064 176.870 0.057 0.000 1.103 1089 L CA 0.869 55.745 54.840 0.060 0.000 0.769 1089 L CB -0.399 41.648 42.059 -0.019 0.000 0.908 1089 L HN -0.029 nan 8.230 nan 0.000 0.438 1090 K N -0.224 120.181 120.400 0.009 0.000 2.148 1090 K HA -0.051 4.268 4.320 -0.002 0.000 0.204 1090 K C 1.979 178.598 176.600 0.033 0.000 1.050 1090 K CA 1.385 57.675 56.287 0.006 0.000 0.942 1090 K CB -0.148 32.332 32.500 -0.034 0.000 0.724 1090 K HN 0.253 nan 8.250 nan 0.000 0.446 1091 M N -0.445 119.189 119.600 0.057 0.000 2.334 1091 M HA 0.072 4.550 4.480 -0.002 0.000 0.266 1091 M C 1.755 178.113 176.300 0.097 0.000 1.082 1091 M CA 1.154 56.500 55.300 0.077 0.000 1.141 1091 M CB 0.016 32.687 32.600 0.117 0.000 1.380 1091 M HN 0.109 nan 8.290 nan 0.000 0.440 1092 I N -3.286 117.360 120.570 0.126 0.000 4.139 1092 I HA 0.515 4.683 4.170 -0.002 0.000 0.335 1092 I C 0.513 176.726 176.117 0.160 0.000 1.327 1092 I CA -0.119 61.246 61.300 0.109 0.000 1.112 1092 I CB 0.291 38.355 38.000 0.106 0.000 1.058 1092 I HN 0.233 nan 8.210 nan 0.000 0.396 1093 G N 3.047 111.951 108.800 0.172 0.000 2.777 1093 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.686 1093 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.686 1093 G C -2.418 172.617 174.900 0.225 0.000 1.177 1093 G CA -0.167 45.054 45.100 0.202 0.000 0.775 1093 G HN 0.150 nan 8.290 nan 0.000 0.613 1094 P HA 0.100 nan 4.420 nan 0.000 0.239 1094 P C 1.178 178.521 177.300 0.071 0.000 1.188 1094 P CA 1.527 64.686 63.100 0.099 0.000 0.794 1094 P CB 0.298 32.027 31.700 0.049 0.000 0.937 1095 T N -4.036 110.503 114.554 -0.024 0.000 3.258 1095 T HA 0.229 4.578 4.350 -0.002 0.000 0.259 1095 T C 0.776 175.359 174.700 -0.194 0.000 0.963 1095 T CA -0.295 61.748 62.100 -0.096 0.000 0.919 1095 T CB -1.051 67.746 68.868 -0.118 0.000 1.110 1095 T HN 0.128 nan 8.240 nan 0.000 0.550 1096 H N 0.710 119.806 119.070 0.044 0.000 2.551 1096 H HA 0.279 4.833 4.556 -0.002 0.000 0.271 1096 H C 2.131 177.477 175.328 0.029 0.000 0.984 1096 H CA 0.383 56.452 56.048 0.034 0.000 1.164 1096 H CB 0.163 29.947 29.762 0.036 0.000 1.437 1096 H HN 0.654 nan 8.280 nan 0.000 0.550 1097 G N 2.008 110.875 108.800 0.111 0.000 2.700 1097 G HA2 -0.459 3.499 3.960 -0.002 0.000 0.350 1097 G HA3 -0.459 3.499 3.960 -0.002 0.000 0.350 1097 G C 1.142 176.086 174.900 0.072 0.000 1.250 1097 G CA 1.179 46.325 45.100 0.078 0.000 0.978 1097 G HN 0.464 nan 8.290 nan 0.000 0.551 1098 Q N -0.564 119.267 119.800 0.052 0.000 2.443 1098 Q HA 0.057 4.396 4.340 -0.002 0.000 0.213 1098 Q C 2.429 178.447 176.000 0.029 0.000 0.982 1098 Q CA 1.649 57.472 55.803 0.033 0.000 0.894 1098 Q CB -0.108 28.646 28.738 0.026 0.000 0.947 1098 Q HN 0.477 nan 8.270 nan 0.000 0.480 1099 M N -0.963 118.673 119.600 0.060 0.000 2.495 1099 M HA 0.028 4.507 4.480 -0.002 0.000 0.237 1099 M C 1.455 177.758 176.300 0.007 0.000 1.131 1099 M CA 0.782 56.105 55.300 0.039 0.000 1.032 1099 M CB 0.183 32.829 32.600 0.077 0.000 1.513 1099 M HN 0.038 nan 8.290 nan 0.000 0.488 1100 T N -0.309 114.266 114.554 0.036 0.000 2.607 1100 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 1100 T C 1.889 176.536 174.700 -0.088 0.000 1.049 1100 T CA 1.841 63.950 62.100 0.014 0.000 1.162 1100 T CB -0.350 68.545 68.868 0.045 0.000 0.863 1100 T HN 0.162 nan 8.240 nan 0.000 0.424 1101 V N 1.502 121.341 119.914 -0.124 0.000 2.332 1101 V HA -0.204 3.914 4.120 -0.002 0.000 0.248 1101 V C 2.783 178.799 176.094 -0.130 0.000 1.055 1101 V CA 2.103 64.301 62.300 -0.171 0.000 1.038 1101 V CB -1.227 30.509 31.823 -0.144 0.000 0.651 1101 V HN 0.572 nan 8.190 nan 0.000 0.450 1102 T N -0.313 114.187 114.554 -0.090 0.000 2.720 1102 T HA -0.227 4.122 4.350 -0.002 0.000 0.268 1102 T C 2.042 176.689 174.700 -0.089 0.000 1.037 1102 T CA 1.634 63.688 62.100 -0.076 0.000 1.144 1102 T CB -0.246 68.588 68.868 -0.057 0.000 0.864 1102 T HN 0.461 nan 8.240 nan 0.000 0.444 1103 R N -0.008 120.426 120.500 -0.109 0.000 2.115 1103 R HA 0.087 4.426 4.340 -0.002 0.000 0.226 1103 R C 2.310 178.560 176.300 -0.084 0.000 1.100 1103 R CA 0.537 56.567 56.100 -0.116 0.000 0.980 1103 R CB -0.472 29.718 30.300 -0.182 0.000 0.875 1103 R HN 0.206 nan 8.270 nan 0.000 0.445 1104 L N 0.867 122.018 121.223 -0.119 0.000 1.989 1104 L HA -0.168 4.171 4.340 -0.002 0.000 0.211 1104 L C 2.146 178.927 176.870 -0.149 0.000 1.071 1104 L CA 1.647 56.374 54.840 -0.187 0.000 0.749 1104 L CB -0.601 41.259 42.059 -0.332 0.000 0.890 1104 L HN -0.093 nan 8.230 nan 0.000 0.431 1105 V N 0.267 120.106 119.914 -0.125 0.000 2.287 1105 V HA -0.328 3.790 4.120 -0.002 0.000 0.248 1105 V C 2.428 178.527 176.094 0.008 0.000 1.053 1105 V CA 1.878 64.142 62.300 -0.060 0.000 1.027 1105 V CB -0.925 30.863 31.823 -0.058 0.000 0.646 1105 V HN 0.505 nan 8.190 nan 0.000 0.447 1106 N N 0.262 118.951 118.700 -0.018 0.000 2.036 1106 N HA -0.173 4.566 4.740 -0.002 0.000 0.195 1106 N C 1.934 177.455 175.510 0.019 0.000 1.037 1106 N CA 2.209 55.255 53.050 -0.007 0.000 0.855 1106 N CB -0.866 37.603 38.487 -0.030 0.000 1.033 1106 N HN 0.473 nan 8.380 nan 0.000 0.423 1107 T N 2.001 116.569 114.554 0.023 0.000 2.720 1107 T HA -0.028 4.321 4.350 -0.002 0.000 0.268 1107 T C 2.117 176.884 174.700 0.112 0.000 1.037 1107 T CA 0.771 62.911 62.100 0.067 0.000 1.144 1107 T CB -0.251 68.674 68.868 0.095 0.000 0.864 1107 T HN 0.154 nan 8.240 nan 0.000 0.444 1108 L N 0.266 121.564 121.223 0.124 0.000 2.093 1108 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 1108 L C 2.639 179.698 176.870 0.316 0.000 1.085 1108 L CA 1.241 56.227 54.840 0.242 0.000 0.755 1108 L CB -0.458 41.725 42.059 0.208 0.000 0.904 1108 L HN 0.183 nan 8.230 nan 0.000 0.435 1109 K N 0.272 120.804 120.400 0.221 0.000 2.152 1109 K HA -0.192 4.127 4.320 -0.002 0.000 0.206 1109 K C 1.862 178.420 176.600 -0.071 0.000 1.048 1109 K CA 1.327 57.588 56.287 -0.043 0.000 0.933 1109 K CB -0.058 32.399 32.500 -0.072 0.000 0.721 1109 K HN 0.368 nan 8.250 nan 0.000 0.447 1110 E N -0.746 119.461 120.200 0.012 0.000 2.418 1110 E HA -0.066 4.283 4.350 -0.002 0.000 0.197 1110 E C 0.846 177.469 176.600 0.039 0.000 1.026 1110 E CA 0.509 56.916 56.400 0.013 0.000 0.862 1110 E CB 0.190 29.907 29.700 0.028 0.000 0.799 1110 E HN 0.522 nan 8.360 nan 0.000 0.518 1111 G N 1.779 110.632 108.800 0.087 0.000 2.141 1111 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.231 1111 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.231 1111 G C -0.068 174.910 174.900 0.131 0.000 0.984 1111 G CA -0.119 45.052 45.100 0.118 0.000 0.660 1111 G HN 0.122 nan 8.290 nan 0.000 0.525 1112 K N 0.448 120.927 120.400 0.132 0.000 2.218 1112 K HA 0.636 4.955 4.320 -0.002 0.000 0.276 1112 K C 0.493 177.177 176.600 0.140 0.000 1.022 1112 K CA -0.273 56.088 56.287 0.123 0.000 0.946 1112 K CB 0.703 33.271 32.500 0.114 0.000 1.000 1112 K HN 0.107 nan 8.250 nan 0.000 0.468 1113 R N 1.515 122.061 120.500 0.077 0.000 2.888 1113 R HA 0.405 4.743 4.340 -0.002 0.000 0.264 1113 R C -0.271 175.920 176.300 -0.182 0.000 1.045 1113 R CA -1.103 54.967 56.100 -0.050 0.000 0.962 1113 R CB 0.557 30.898 30.300 0.069 0.000 1.210 1113 R HN 0.479 nan 8.270 nan 0.000 0.479 1114 L N 3.775 124.698 121.223 -0.501 0.000 2.525 1114 L HA 0.104 4.443 4.340 -0.002 0.000 0.278 1114 L C -1.508 175.378 176.870 0.026 0.000 1.218 1114 L CA -0.971 53.578 54.840 -0.484 0.000 0.878 1114 L CB -0.002 41.552 42.059 -0.841 0.000 1.127 1114 L HN 0.248 nan 8.230 nan 0.000 0.492 1115 P HA 0.016 nan 4.420 nan 0.000 0.276 1115 P C -0.660 176.668 177.300 0.047 0.000 1.261 1115 P CA -0.792 62.342 63.100 0.057 0.000 0.800 1115 P CB 0.851 32.533 31.700 -0.030 0.000 1.066 1116 C N 2.373 121.391 119.300 -0.470 0.000 2.638 1116 C HA 0.194 4.652 4.460 -0.002 0.000 0.410 1116 C C -1.948 172.888 174.990 -0.256 0.000 1.404 1116 C CA -1.033 57.555 59.018 -0.716 0.000 1.651 1116 C CB -1.697 25.421 27.740 -1.035 0.000 2.495 1116 C HN 0.402 nan 8.230 nan 0.000 0.606 1117 P HA 0.163 nan 4.420 nan 0.000 0.267 1117 P C -2.377 174.842 177.300 -0.135 0.000 1.200 1117 P CA -0.474 62.507 63.100 -0.198 0.000 0.772 1117 P CB 0.058 31.574 31.700 -0.307 0.000 0.855 1118 P HA 0.020 nan 4.420 nan 0.000 0.275 1118 P C -0.075 177.199 177.300 -0.044 0.000 1.228 1118 P CA 0.206 63.267 63.100 -0.065 0.000 0.786 1118 P CB 0.365 32.039 31.700 -0.042 0.000 0.927 1119 N N -2.279 116.399 118.700 -0.036 0.000 2.965 1119 N HA -0.152 4.587 4.740 -0.002 0.000 0.232 1119 N C 0.085 175.584 175.510 -0.019 0.000 0.913 1119 N CA 0.753 53.794 53.050 -0.015 0.000 0.981 1119 N CB -2.401 36.093 38.487 0.012 0.000 1.077 1119 N HN 0.583 nan 8.380 nan 0.000 0.589 1120 C N 3.373 122.647 119.300 -0.043 0.000 2.482 1120 C HA 0.477 4.936 4.460 -0.002 0.000 0.378 1120 C C -1.799 173.185 174.990 -0.009 0.000 1.284 1120 C CA -1.299 57.700 59.018 -0.031 0.000 1.826 1120 C CB -0.184 27.528 27.740 -0.046 0.000 2.473 1120 C HN 0.184 nan 8.230 nan 0.000 0.562 1121 P HA 0.188 nan 4.420 nan 0.000 0.274 1121 P C 0.336 177.674 177.300 0.062 0.000 1.237 1121 P CA 0.127 63.244 63.100 0.028 0.000 0.793 1121 P CB 0.595 32.315 31.700 0.033 0.000 0.977 1122 D N 0.965 121.401 120.400 0.060 0.000 2.149 1122 D HA -0.219 4.420 4.640 -0.002 0.000 0.198 1122 D C 1.572 177.937 176.300 0.107 0.000 0.990 1122 D CA 1.357 55.420 54.000 0.105 0.000 0.839 1122 D CB -0.002 40.844 40.800 0.077 0.000 0.948 1122 D HN 0.476 nan 8.370 nan 0.000 0.460 1123 E N 0.256 120.496 120.200 0.066 0.000 2.153 1123 E HA -0.132 4.217 4.350 -0.002 0.000 0.194 1123 E C 2.255 178.884 176.600 0.048 0.000 0.988 1123 E CA 0.854 57.279 56.400 0.042 0.000 0.811 1123 E CB -0.550 29.169 29.700 0.031 0.000 0.746 1123 E HN 0.282 nan 8.360 nan 0.000 0.466 1124 V N 0.821 120.790 119.914 0.092 0.000 2.307 1124 V HA -0.250 3.869 4.120 -0.002 0.000 0.245 1124 V C 2.368 178.525 176.094 0.105 0.000 1.045 1124 V CA 1.889 64.270 62.300 0.135 0.000 1.024 1124 V CB -1.000 30.910 31.823 0.146 0.000 0.651 1124 V HN 0.234 nan 8.190 nan 0.000 0.449 1125 Y N 0.697 120.984 120.300 -0.021 0.000 2.193 1125 Y HA -0.310 4.238 4.550 -0.003 0.000 0.285 1125 Y C 2.798 178.644 175.900 -0.091 0.000 1.166 1125 Y CA 1.748 59.815 58.100 -0.055 0.000 1.181 1125 Y CB 0.054 38.500 38.460 -0.023 0.000 0.976 1125 Y HN 0.218 nan 8.280 nan 0.000 0.520 1126 Q N 0.250 119.987 119.800 -0.106 0.000 2.170 1126 Q HA -0.162 4.176 4.340 -0.002 0.000 0.203 1126 Q C 2.307 178.154 176.000 -0.254 0.000 0.976 1126 Q CA 1.482 57.168 55.803 -0.195 0.000 0.858 1126 Q CB -0.462 28.228 28.738 -0.081 0.000 0.907 1126 Q HN 0.582 nan 8.270 nan 0.000 0.433 1127 L N -0.462 120.630 121.223 -0.219 0.000 2.072 1127 L HA -0.094 4.245 4.340 -0.002 0.000 0.205 1127 L C 2.502 179.171 176.870 -0.335 0.000 1.079 1127 L CA 0.829 55.512 54.840 -0.261 0.000 0.752 1127 L CB -0.395 41.490 42.059 -0.290 0.000 0.906 1127 L HN 0.228 nan 8.230 nan 0.000 0.436 1128 M N -0.630 118.724 119.600 -0.410 0.000 2.080 1128 M HA -0.219 4.260 4.480 -0.002 0.000 0.260 1128 M C 2.483 178.102 176.300 -1.136 0.000 1.068 1128 M CA 1.679 56.519 55.300 -0.767 0.000 1.109 1128 M CB -0.103 32.072 32.600 -0.708 0.000 1.342 1128 M HN 0.106 nan 8.290 nan 0.000 0.405 1129 R N 0.623 120.602 120.500 -0.868 0.000 2.120 1129 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 1129 R C 1.874 177.950 176.300 -0.373 0.000 1.123 1129 R CA 1.297 57.046 56.100 -0.585 0.000 0.975 1129 R CB -0.767 29.258 30.300 -0.457 0.000 0.866 1129 R HN 0.511 nan 8.270 nan 0.000 0.446 1130 K N -0.341 119.852 120.400 -0.345 0.000 2.362 1130 K HA -0.045 4.274 4.320 -0.002 0.000 0.200 1130 K C 1.919 178.393 176.600 -0.211 0.000 1.046 1130 K CA 0.913 57.069 56.287 -0.220 0.000 0.952 1130 K CB -0.015 32.366 32.500 -0.198 0.000 0.753 1130 K HN 0.149 nan 8.250 nan 0.000 0.466 1131 C N -0.478 118.603 119.300 -0.365 0.000 2.495 1131 C HA 0.010 4.469 4.460 -0.002 0.000 0.275 1131 C C 1.171 176.057 174.990 -0.174 0.000 1.392 1131 C CA -0.257 58.578 59.018 -0.306 0.000 1.766 1131 C CB -0.614 26.846 27.740 -0.468 0.000 1.933 1131 C HN 0.570 nan 8.230 nan 0.000 0.519 1132 W N 1.297 122.391 121.300 -0.343 0.000 3.102 1132 W HA 0.332 4.992 4.660 0.001 0.000 0.401 1132 W C 0.334 176.810 176.519 -0.072 0.000 1.070 1132 W CA -0.915 56.070 57.345 -0.600 0.000 1.921 1132 W CB -0.896 28.075 29.460 -0.815 0.000 1.118 1132 W HN 0.289 nan 8.180 nan 0.000 0.647 1133 E N 0.597 120.934 120.200 0.228 0.000 2.452 1133 E HA -0.122 4.226 4.350 -0.002 0.000 0.261 1133 E C 0.860 177.703 176.600 0.404 0.000 0.987 1133 E CA 0.156 56.711 56.400 0.258 0.000 0.926 1133 E CB 0.728 30.512 29.700 0.141 0.000 0.934 1133 E HN 0.110 nan 8.360 nan 0.000 0.452 1134 F N 1.953 122.045 119.950 0.237 0.000 2.134 1134 F HA -0.187 4.339 4.527 -0.001 0.000 0.299 1134 F C 1.223 177.051 175.800 0.047 0.000 1.097 1134 F CA 1.382 59.485 58.000 0.172 0.000 1.264 1134 F CB 0.453 39.507 39.000 0.089 0.000 1.001 1134 F HN 0.284 nan 8.300 nan 0.000 0.479 1135 Q N 1.371 121.301 119.800 0.217 0.000 2.279 1135 Q HA 0.130 4.469 4.340 -0.002 0.000 0.256 1135 Q C -1.549 174.422 176.000 -0.049 0.000 0.937 1135 Q CA -1.971 53.866 55.803 0.056 0.000 0.933 1135 Q CB 0.748 29.531 28.738 0.076 0.000 1.189 1135 Q HN 0.096 nan 8.270 nan 0.000 0.417 1136 P HA -0.206 nan 4.420 nan 0.000 0.216 1136 P C 1.187 178.405 177.300 -0.137 0.000 1.150 1136 P CA 1.661 64.611 63.100 -0.250 0.000 0.843 1136 P CB 0.157 31.473 31.700 -0.641 0.000 0.787 1137 S N -1.520 114.111 115.700 -0.114 0.000 2.474 1137 S HA -0.072 4.397 4.470 -0.002 0.000 0.235 1137 S C 1.621 176.208 174.600 -0.022 0.000 0.997 1137 S CA 0.804 58.974 58.200 -0.051 0.000 0.949 1137 S CB -1.077 62.105 63.200 -0.032 0.000 0.766 1137 S HN 0.080 nan 8.310 nan 0.000 0.517 1138 N N 1.284 119.979 118.700 -0.007 0.000 2.412 1138 N HA 0.165 4.904 4.740 -0.002 0.000 0.184 1138 N C 0.254 175.764 175.510 0.000 0.000 1.101 1138 N CA 0.176 53.230 53.050 0.008 0.000 0.881 1138 N CB -0.015 38.493 38.487 0.036 0.000 0.969 1138 N HN 0.523 nan 8.380 nan 0.000 0.459 1139 R N 0.291 120.788 120.500 -0.005 0.000 2.531 1139 R HA 0.174 4.512 4.340 -0.002 0.000 0.273 1139 R C 0.590 176.853 176.300 -0.062 0.000 1.070 1139 R CA -0.187 55.901 56.100 -0.021 0.000 1.112 1139 R CB 0.665 30.969 30.300 0.007 0.000 1.049 1139 R HN -0.100 nan 8.270 nan 0.000 0.508 1140 T N 0.470 114.964 114.554 -0.100 0.000 2.856 1140 T HA 0.058 4.406 4.350 -0.002 0.000 0.306 1140 T C 0.448 175.053 174.700 -0.158 0.000 1.062 1140 T CA -0.437 61.588 62.100 -0.124 0.000 1.083 1140 T CB 0.513 69.287 68.868 -0.156 0.000 0.984 1140 T HN 0.670 nan 8.240 nan 0.000 0.542 1141 S N 2.761 118.386 115.700 -0.126 0.000 2.645 1141 S HA 0.367 4.836 4.470 -0.002 0.000 0.266 1141 S C 0.919 175.424 174.600 -0.159 0.000 1.258 1141 S CA -0.688 57.441 58.200 -0.118 0.000 0.990 1141 S CB 0.367 63.556 63.200 -0.019 0.000 0.967 1141 S HN 0.610 nan 8.310 nan 0.000 0.556 1142 F N 0.724 120.657 119.950 -0.030 0.000 2.146 1142 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 1142 F C 2.858 178.620 175.800 -0.064 0.000 1.096 1142 F CA 1.463 59.418 58.000 -0.076 0.000 1.275 1142 F CB -0.859 38.102 39.000 -0.065 0.000 1.008 1142 F HN 0.604 nan 8.300 nan 0.000 0.480 1143 Q N 0.905 120.799 119.800 0.156 0.000 2.096 1143 Q HA -0.244 4.094 4.340 -0.002 0.000 0.204 1143 Q C 1.998 178.015 176.000 0.029 0.000 0.982 1143 Q CA 2.010 57.864 55.803 0.085 0.000 0.850 1143 Q CB -0.756 28.025 28.738 0.071 0.000 0.901 1143 Q HN 0.450 nan 8.270 nan 0.000 0.422 1144 N N -0.857 117.837 118.700 -0.010 0.000 2.188 1144 N HA -0.138 4.600 4.740 -0.002 0.000 0.184 1144 N C 1.709 177.146 175.510 -0.123 0.000 1.018 1144 N CA 1.077 54.090 53.050 -0.061 0.000 0.858 1144 N CB -0.029 38.412 38.487 -0.077 0.000 0.989 1144 N HN 0.325 nan 8.380 nan 0.000 0.426 1145 L N 0.909 122.046 121.223 -0.143 0.000 2.017 1145 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 1145 L C 2.405 179.164 176.870 -0.185 0.000 1.073 1145 L CA 0.899 55.568 54.840 -0.284 0.000 0.745 1145 L CB -0.392 41.554 42.059 -0.190 0.000 0.894 1145 L HN 0.162 nan 8.230 nan 0.000 0.432 1146 I N -0.119 120.474 120.570 0.039 0.000 2.118 1146 I HA -0.353 3.816 4.170 -0.002 0.000 0.241 1146 I C 2.439 178.609 176.117 0.088 0.000 1.070 1146 I CA 1.686 63.071 61.300 0.141 0.000 1.327 1146 I CB -0.345 37.722 38.000 0.113 0.000 1.034 1146 I HN 0.296 nan 8.210 nan 0.000 0.405 1147 E N 0.475 120.685 120.200 0.016 0.000 2.150 1147 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 1147 E C 2.298 178.881 176.600 -0.028 0.000 0.985 1147 E CA 1.006 57.409 56.400 0.006 0.000 0.814 1147 E CB -0.302 29.395 29.700 -0.005 0.000 0.752 1147 E HN 0.623 nan 8.360 nan 0.000 0.466 1148 G N 0.794 109.518 108.800 -0.125 0.000 2.421 1148 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.216 1148 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.216 1148 G C 1.163 175.982 174.900 -0.136 0.000 1.171 1148 G CA 0.509 45.488 45.100 -0.202 0.000 0.775 1148 G HN 0.107 nan 8.290 nan 0.000 0.543 1149 F N 1.231 121.198 119.950 0.028 0.000 2.113 1149 F HA 0.073 4.596 4.527 -0.006 0.000 0.297 1149 F C 2.737 178.553 175.800 0.027 0.000 1.103 1149 F CA 1.239 59.261 58.000 0.036 0.000 1.248 1149 F CB -0.767 38.269 39.000 0.060 0.000 0.999 1149 F HN 0.202 nan 8.300 nan 0.000 0.475 1150 E N 0.075 120.403 120.200 0.214 0.000 2.130 1150 E HA -0.232 4.117 4.350 -0.002 0.000 0.196 1150 E C 2.307 178.956 176.600 0.082 0.000 0.998 1150 E CA 1.098 57.572 56.400 0.123 0.000 0.806 1150 E CB -0.391 29.365 29.700 0.094 0.000 0.738 1150 E HN 0.366 nan 8.360 nan 0.000 0.459 1151 A N 0.731 123.588 122.820 0.062 0.000 2.121 1151 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 1151 A C 1.931 179.543 177.584 0.046 0.000 1.154 1151 A CA 0.821 52.881 52.037 0.038 0.000 0.679 1151 A CB -0.276 18.733 19.000 0.014 0.000 0.795 1151 A HN 0.147 nan 8.150 nan 0.000 0.458 1152 L N -0.946 120.322 121.223 0.075 0.000 2.607 1152 L HA 0.295 4.634 4.340 -0.002 0.000 0.228 1152 L C -0.256 176.653 176.870 0.065 0.000 1.123 1152 L CA -0.099 54.785 54.840 0.075 0.000 0.890 1152 L CB -0.065 42.059 42.059 0.108 0.000 1.103 1152 L HN 0.192 nan 8.230 nan 0.000 0.468 1153 L N 0.569 121.830 121.223 0.064 0.000 2.305 1153 L HA 0.412 4.751 4.340 -0.002 0.000 0.284 1153 L C -0.108 176.782 176.870 0.034 0.000 1.013 1153 L CA -0.421 54.447 54.840 0.046 0.000 0.819 1153 L CB 1.816 43.906 42.059 0.052 0.000 1.227 1153 L HN -0.103 nan 8.230 nan 0.000 0.417 1154 K N 0.000 120.414 120.400 0.024 0.000 2.780 1154 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 1154 K CA 0.000 56.298 56.287 0.018 0.000 0.838 1154 K CB 0.000 32.509 32.500 0.015 0.000 1.064 1154 K HN 0.000 nan 8.250 nan 0.000 0.543