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 2ooq_1_B DATA FIRST_RESID 888 DATA SEQUENCE SMAIRVADLL QHITQMKRGQ GYGFKEEYEA LPEGQTASWD TAKEDENRNK DATA SEQUENCE NRYGNIISYD HSRVRLLVLD GDPHSDYINA NYIDGYHRPR HYIATQGPMQ DATA SEQUENCE ETVKDFWRMI WQENSASIVM VTNLVEVGRV KCVRYWPDDT EVYGDIKVTL DATA SEQUENCE IETEPLAEYV IRTFTVQKKG YHEIRELRLF HFTSWPDHGV PCYATGLLGF DATA SEQUENCE VRQVKFLNPP EAGPIVVHCS AGAGRTGCFI AIDTMLDMAE NEGVVDIFNC DATA SEQUENCE VRELRAQRVN LVQTEEQYVF VHDAILEACL C 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 888 S HA 0.000 nan 4.470 nan 0.000 0.327 888 S C 0.000 174.602 174.600 0.003 0.000 1.055 888 S CA 0.000 58.204 58.200 0.007 0.000 1.107 888 S CB 0.000 63.207 63.200 0.011 0.000 0.593 889 M N 2.934 122.545 119.600 0.018 0.000 2.630 889 M HA 0.364 4.844 4.480 0.001 0.000 0.254 889 M C 1.056 177.355 176.300 -0.002 0.000 1.092 889 M CA 0.810 56.120 55.300 0.017 0.000 1.087 889 M CB -0.394 32.247 32.600 0.068 0.000 1.453 889 M HN 0.572 nan 8.290 nan 0.000 0.509 890 A N 1.436 124.256 122.820 -0.000 0.000 2.466 890 A HA 0.352 4.673 4.320 0.001 0.000 0.238 890 A C 0.024 177.572 177.584 -0.061 0.000 1.074 890 A CA -0.013 52.013 52.037 -0.018 0.000 0.774 890 A CB 0.202 19.199 19.000 -0.005 0.000 1.015 890 A HN 0.220 nan 8.150 nan 0.000 0.498 891 I N 1.981 122.497 120.570 -0.089 0.000 2.378 891 I HA 0.257 4.428 4.170 0.001 0.000 0.291 891 I C 0.654 176.729 176.117 -0.069 0.000 0.992 891 I CA -0.298 60.929 61.300 -0.121 0.000 1.154 891 I CB 1.175 39.045 38.000 -0.215 0.000 1.315 891 I HN 0.747 nan 8.210 nan 0.000 0.448 892 R N 3.658 124.128 120.500 -0.050 0.000 2.585 892 R HA 0.098 4.438 4.340 0.001 0.000 0.275 892 R C 1.189 177.472 176.300 -0.027 0.000 1.018 892 R CA -0.258 55.822 56.100 -0.032 0.000 1.072 892 R CB 0.897 31.184 30.300 -0.021 0.000 0.953 892 R HN 0.426 nan 8.270 nan 0.000 0.419 893 V N 3.004 122.901 119.914 -0.028 0.000 2.324 893 V HA -0.320 3.801 4.120 0.001 0.000 0.250 893 V C 2.316 178.405 176.094 -0.009 0.000 1.060 893 V CA 2.420 64.705 62.300 -0.024 0.000 1.042 893 V CB -0.682 31.121 31.823 -0.032 0.000 0.650 893 V HN 0.994 nan 8.190 nan 0.000 0.450 894 A N -0.439 122.376 122.820 -0.008 0.000 2.024 894 A HA -0.234 4.087 4.320 0.001 0.000 0.220 894 A C 1.788 179.376 177.584 0.008 0.000 1.164 894 A CA 2.022 54.058 52.037 -0.001 0.000 0.643 894 A CB -0.403 18.596 19.000 -0.002 0.000 0.806 894 A HN 0.586 nan 8.150 nan 0.000 0.451 895 D N -1.175 119.229 120.400 0.008 0.000 2.349 895 D HA 0.087 4.728 4.640 0.001 0.000 0.214 895 D C 1.473 177.806 176.300 0.055 0.000 1.063 895 D CA -0.078 53.935 54.000 0.022 0.000 0.847 895 D CB 0.231 41.035 40.800 0.007 0.000 0.933 895 D HN 0.317 nan 8.370 nan 0.000 0.513 896 L N 0.841 122.095 121.223 0.051 0.000 2.046 896 L HA -0.110 4.230 4.340 0.001 0.000 0.208 896 L C 1.979 178.922 176.870 0.122 0.000 1.077 896 L CA 1.303 56.201 54.840 0.097 0.000 0.747 896 L CB -0.642 41.451 42.059 0.057 0.000 0.896 896 L HN 0.024 nan 8.230 nan 0.000 0.432 897 L N -0.709 120.559 121.223 0.074 0.000 2.012 897 L HA -0.245 4.096 4.340 0.001 0.000 0.210 897 L C 2.691 179.595 176.870 0.057 0.000 1.073 897 L CA 2.339 57.215 54.840 0.061 0.000 0.748 897 L CB -1.216 40.866 42.059 0.039 0.000 0.891 897 L HN 0.442 nan 8.230 nan 0.000 0.431 898 Q N -1.530 118.303 119.800 0.056 0.000 2.084 898 Q HA -0.289 4.052 4.340 0.001 0.000 0.202 898 Q C 2.424 178.454 176.000 0.050 0.000 0.978 898 Q CA 1.909 57.738 55.803 0.043 0.000 0.844 898 Q CB -0.815 27.946 28.738 0.038 0.000 0.898 898 Q HN 0.878 nan 8.270 nan 0.000 0.426 899 H N 0.113 119.175 119.070 -0.015 0.000 2.319 899 H HA -0.024 4.533 4.556 0.002 0.000 0.299 899 H C 1.897 177.173 175.328 -0.088 0.000 1.092 899 H CA 2.446 58.470 56.048 -0.040 0.000 1.302 899 H CB -0.468 29.290 29.762 -0.006 0.000 1.373 899 H HN 0.477 nan 8.280 nan 0.000 0.497 900 I N -0.403 120.108 120.570 -0.097 0.000 2.226 900 I HA -0.281 3.890 4.170 0.001 0.000 0.245 900 I C 2.301 178.342 176.117 -0.127 0.000 1.100 900 I CA 1.604 62.829 61.300 -0.126 0.000 1.374 900 I CB -0.456 37.621 38.000 0.129 0.000 1.057 900 I HN 0.333 nan 8.210 nan 0.000 0.413 901 T N 0.060 114.582 114.554 -0.053 0.000 2.635 901 T HA -0.278 4.073 4.350 0.001 0.000 0.267 901 T C 2.030 176.678 174.700 -0.088 0.000 1.040 901 T CA 1.852 63.930 62.100 -0.036 0.000 1.156 901 T CB -0.437 68.424 68.868 -0.011 0.000 0.863 901 T HN 0.315 nan 8.240 nan 0.000 0.430 902 Q N 0.302 120.023 119.800 -0.131 0.000 2.135 902 Q HA 0.011 4.352 4.340 0.001 0.000 0.204 902 Q C 2.593 178.469 176.000 -0.206 0.000 0.981 902 Q CA 1.110 56.831 55.803 -0.136 0.000 0.856 902 Q CB -0.456 28.212 28.738 -0.118 0.000 0.902 902 Q HN 0.606 nan 8.270 nan 0.000 0.425 903 M N -0.229 119.118 119.600 -0.422 0.000 2.394 903 M HA 0.009 4.489 4.480 0.001 0.000 0.264 903 M C 1.740 177.856 176.300 -0.307 0.000 1.073 903 M CA 1.293 56.216 55.300 -0.628 0.000 1.111 903 M CB -0.524 31.154 32.600 -1.536 0.000 1.401 903 M HN 0.270 nan 8.290 nan 0.000 0.448 904 K N -0.166 120.182 120.400 -0.087 0.000 2.361 904 K HA 0.099 4.420 4.320 0.001 0.000 0.196 904 K C 0.606 177.245 176.600 0.065 0.000 1.039 904 K CA -0.011 56.341 56.287 0.107 0.000 1.001 904 K CB 0.297 32.879 32.500 0.137 0.000 0.795 904 K HN 0.312 nan 8.250 nan 0.000 0.495 905 R N 0.433 120.945 120.500 0.019 0.000 2.734 905 R HA 0.033 4.374 4.340 0.001 0.000 0.266 905 R C 0.707 177.041 176.300 0.055 0.000 1.044 905 R CA 0.763 56.877 56.100 0.024 0.000 1.128 905 R CB 0.047 30.345 30.300 -0.004 0.000 1.010 905 R HN 0.318 nan 8.270 nan 0.000 0.461 906 G N 1.781 110.603 108.800 0.036 0.000 2.338 906 G HA2 -0.356 3.604 3.960 0.001 0.000 0.296 906 G HA3 -0.356 3.604 3.960 0.001 0.000 0.296 906 G C 0.070 175.028 174.900 0.097 0.000 1.040 906 G CA 0.694 45.820 45.100 0.043 0.000 1.004 906 G HN 0.813 nan 8.290 nan 0.000 0.509 907 Q N -2.753 117.095 119.800 0.080 0.000 2.468 907 Q HA -0.173 4.167 4.340 0.001 0.000 0.289 907 Q C 1.553 177.627 176.000 0.123 0.000 1.299 907 Q CA 1.488 57.345 55.803 0.089 0.000 0.838 907 Q CB -1.734 27.050 28.738 0.077 0.000 1.195 907 Q HN 2.465 nan 8.270 nan 0.000 0.456 908 G N -0.945 107.942 108.800 0.144 0.000 2.147 908 G HA2 -0.417 3.543 3.960 0.001 0.000 0.244 908 G HA3 -0.417 3.543 3.960 0.001 0.000 0.244 908 G C 0.102 175.112 174.900 0.184 0.000 1.005 908 G CA 0.543 45.758 45.100 0.193 0.000 0.713 908 G HN 0.552 nan 8.290 nan 0.000 0.515 909 Y N 0.690 121.019 120.300 0.048 0.000 2.081 909 Y HA -0.105 4.446 4.550 0.002 0.000 0.280 909 Y C 2.626 178.539 175.900 0.022 0.000 1.163 909 Y CA 3.192 61.311 58.100 0.032 0.000 1.135 909 Y CB -0.582 37.881 38.460 0.005 0.000 0.970 909 Y HN 0.240 nan 8.280 nan 0.000 0.498 910 G N -1.022 107.799 108.800 0.035 0.000 2.418 910 G HA2 -0.276 3.684 3.960 0.001 0.000 0.217 910 G HA3 -0.276 3.684 3.960 0.001 0.000 0.217 910 G C 1.505 176.320 174.900 -0.141 0.000 1.158 910 G CA 0.919 45.947 45.100 -0.120 0.000 0.771 910 G HN 0.417 nan 8.290 nan 0.000 0.545 911 F N 1.205 121.126 119.950 -0.050 0.000 2.146 911 F HA -0.010 4.516 4.527 -0.001 0.000 0.298 911 F C 2.902 178.724 175.800 0.037 0.000 1.096 911 F CA 1.390 59.400 58.000 0.017 0.000 1.275 911 F CB -0.572 38.429 39.000 0.001 0.000 1.008 911 F HN 0.167 nan 8.300 nan 0.000 0.480 912 K N 0.380 120.868 120.400 0.148 0.000 2.057 912 K HA -0.208 4.113 4.320 0.001 0.000 0.207 912 K C 2.072 178.669 176.600 -0.005 0.000 1.049 912 K CA 1.805 58.132 56.287 0.066 0.000 0.931 912 K CB -0.631 31.860 32.500 -0.014 0.000 0.714 912 K HN 0.533 nan 8.250 nan 0.000 0.440 913 E N -0.056 120.035 120.200 -0.180 0.000 2.047 913 E HA -0.217 4.134 4.350 0.001 0.000 0.191 913 E C 2.246 178.792 176.600 -0.090 0.000 0.987 913 E CA 1.841 58.114 56.400 -0.212 0.000 0.799 913 E CB -0.218 29.243 29.700 -0.397 0.000 0.752 913 E HN 0.678 nan 8.360 nan 0.000 0.449 914 E N -0.762 119.412 120.200 -0.042 0.000 2.051 914 E HA -0.243 4.108 4.350 0.001 0.000 0.192 914 E C 1.938 178.568 176.600 0.050 0.000 0.991 914 E CA 1.139 57.530 56.400 -0.015 0.000 0.799 914 E CB -0.289 29.464 29.700 0.088 0.000 0.748 914 E HN 0.383 nan 8.360 nan 0.000 0.449 915 Y N 1.606 121.850 120.300 -0.093 0.000 2.165 915 Y HA -0.190 4.361 4.550 0.001 0.000 0.286 915 Y C 1.750 177.591 175.900 -0.097 0.000 1.155 915 Y CA 2.075 60.019 58.100 -0.260 0.000 1.164 915 Y CB -0.005 38.344 38.460 -0.185 0.000 0.978 915 Y HN 0.101 nan 8.280 nan 0.000 0.513 916 E N -0.644 119.524 120.200 -0.053 0.000 2.347 916 E HA -0.087 4.264 4.350 0.001 0.000 0.196 916 E C 2.051 178.599 176.600 -0.086 0.000 1.008 916 E CA 0.540 56.887 56.400 -0.088 0.000 0.852 916 E CB -0.155 29.541 29.700 -0.008 0.000 0.783 916 E HN 0.541 nan 8.360 nan 0.000 0.505 917 A N 0.636 123.438 122.820 -0.029 0.000 2.167 917 A HA 0.041 4.362 4.320 0.001 0.000 0.214 917 A C 0.983 178.636 177.584 0.115 0.000 1.151 917 A CA 0.113 52.188 52.037 0.063 0.000 0.735 917 A CB -0.136 18.912 19.000 0.081 0.000 0.802 917 A HN 0.075 nan 8.150 nan 0.000 0.467 918 L N 1.282 122.491 121.223 -0.023 0.000 2.452 918 L HA 0.217 4.558 4.340 0.001 0.000 0.267 918 L C -1.936 174.845 176.870 -0.147 0.000 1.188 918 L CA -1.703 53.045 54.840 -0.153 0.000 0.821 918 L CB 0.307 42.156 42.059 -0.351 0.000 1.102 918 L HN 0.137 nan 8.230 nan 0.000 0.470 919 P HA 0.107 nan 4.420 nan 0.000 0.282 919 P C -0.907 176.356 177.300 -0.063 0.000 1.274 919 P CA -0.212 62.845 63.100 -0.071 0.000 0.770 919 P CB 1.137 32.806 31.700 -0.053 0.000 0.867 920 E N 2.580 122.750 120.200 -0.049 0.000 2.214 920 E HA 0.494 4.845 4.350 0.001 0.000 0.274 920 E C 0.625 177.241 176.600 0.027 0.000 0.977 920 E CA 0.033 56.422 56.400 -0.018 0.000 0.827 920 E CB 1.606 31.291 29.700 -0.025 0.000 1.130 920 E HN 0.737 nan 8.360 nan 0.000 0.394 921 G N 3.245 112.087 108.800 0.071 0.000 2.598 921 G HA2 -0.305 3.655 3.960 0.001 0.000 0.244 921 G HA3 -0.305 3.655 3.960 0.001 0.000 0.244 921 G C -0.319 174.643 174.900 0.104 0.000 1.302 921 G CA 0.174 45.337 45.100 0.106 0.000 0.903 921 G HN 0.621 nan 8.290 nan 0.000 0.575 922 Q N 0.570 120.391 119.800 0.035 0.000 2.281 922 Q HA 0.447 4.788 4.340 0.001 0.000 0.267 922 Q C 1.509 177.413 176.000 -0.158 0.000 1.053 922 Q CA 0.832 56.540 55.803 -0.159 0.000 0.905 922 Q CB 0.261 28.651 28.738 -0.579 0.000 1.195 922 Q HN 0.938 nan 8.270 nan 0.000 0.398 923 T N 0.197 114.663 114.554 -0.146 0.000 3.044 923 T HA 0.588 4.939 4.350 0.001 0.000 0.260 923 T C 0.048 174.468 174.700 -0.466 0.000 1.019 923 T CA 0.186 62.133 62.100 -0.255 0.000 0.921 923 T CB 0.685 69.459 68.868 -0.157 0.000 1.053 923 T HN 0.482 nan 8.240 nan 0.000 0.533 924 A N 1.318 123.680 122.820 -0.763 0.000 2.609 924 A HA 0.759 5.079 4.320 0.001 0.000 0.291 924 A C -0.086 177.173 177.584 -0.542 0.000 1.096 924 A CA -0.561 51.048 52.037 -0.713 0.000 0.684 924 A CB 1.044 19.503 19.000 -0.903 0.000 1.282 924 A HN 0.634 nan 8.150 nan 0.000 0.412 925 S N -0.009 115.532 115.700 -0.265 0.000 2.568 925 S HA 0.378 4.848 4.470 0.001 0.000 0.282 925 S C -0.273 174.410 174.600 0.138 0.000 1.338 925 S CA 0.592 58.716 58.200 -0.127 0.000 1.045 925 S CB -0.012 63.175 63.200 -0.022 0.000 0.873 925 S HN 1.764 nan 8.310 nan 0.000 0.516 926 W N 1.297 122.699 121.300 0.170 0.000 1.048 926 W HA 0.517 5.178 4.660 0.001 0.000 0.296 926 W C -0.493 176.066 176.519 0.068 0.000 0.846 926 W CA -1.668 55.776 57.345 0.165 0.000 2.078 926 W CB -1.594 27.976 29.460 0.184 0.000 1.618 926 W HN 0.518 nan 8.180 nan 0.000 0.497 927 D N 1.099 121.683 120.400 0.308 0.000 2.104 927 D HA -0.177 4.463 4.640 0.001 0.000 0.194 927 D C 1.911 178.275 176.300 0.107 0.000 0.994 927 D CA 2.818 56.930 54.000 0.188 0.000 0.830 927 D CB -0.213 40.660 40.800 0.121 0.000 0.959 927 D HN 0.149 nan 8.370 nan 0.000 0.452 928 T N 0.216 114.829 114.554 0.099 0.000 2.708 928 T HA -0.119 4.232 4.350 0.001 0.000 0.266 928 T C 1.994 176.560 174.700 -0.224 0.000 1.037 928 T CA 1.490 63.595 62.100 0.009 0.000 1.146 928 T CB -0.418 68.504 68.868 0.090 0.000 0.865 928 T HN 0.198 nan 8.240 nan 0.000 0.435 929 A N 1.289 123.988 122.820 -0.202 0.000 2.024 929 A HA -0.120 4.200 4.320 0.001 0.000 0.220 929 A C 2.385 179.716 177.584 -0.420 0.000 1.164 929 A CA 1.382 53.132 52.037 -0.479 0.000 0.643 929 A CB -0.422 18.513 19.000 -0.108 0.000 0.806 929 A HN 0.381 nan 8.150 nan 0.000 0.451 930 K N 0.316 120.583 120.400 -0.221 0.000 2.426 930 K HA 0.113 4.434 4.320 0.001 0.000 0.193 930 K C 0.155 176.674 176.600 -0.134 0.000 1.028 930 K CA -0.057 56.130 56.287 -0.166 0.000 1.047 930 K CB -0.121 32.369 32.500 -0.016 0.000 0.821 930 K HN 0.642 nan 8.250 nan 0.000 0.513 931 E N 1.736 121.849 120.200 -0.146 0.000 2.452 931 E HA -0.051 4.300 4.350 0.001 0.000 0.261 931 E C 0.344 176.834 176.600 -0.183 0.000 0.987 931 E CA 0.119 56.448 56.400 -0.117 0.000 0.926 931 E CB 0.584 30.246 29.700 -0.064 0.000 0.934 931 E HN 0.180 nan 8.360 nan 0.000 0.452 932 D N 2.848 123.154 120.400 -0.156 0.000 2.149 932 D HA -0.192 4.449 4.640 0.001 0.000 0.194 932 D C 1.277 177.453 176.300 -0.207 0.000 1.001 932 D CA 1.450 55.358 54.000 -0.154 0.000 0.849 932 D CB 0.125 40.855 40.800 -0.117 0.000 0.939 932 D HN 0.441 nan 8.370 nan 0.000 0.449 933 E N 0.081 120.077 120.200 -0.341 0.000 2.409 933 E HA -0.033 4.318 4.350 0.001 0.000 0.198 933 E C 1.068 177.516 176.600 -0.255 0.000 1.024 933 E CA 0.436 56.611 56.400 -0.375 0.000 0.861 933 E CB -0.026 29.213 29.700 -0.768 0.000 0.788 933 E HN 0.212 nan 8.360 nan 0.000 0.521 934 N N -0.199 118.347 118.700 -0.257 0.000 2.236 934 N HA 0.054 4.795 4.740 0.001 0.000 0.196 934 N C 1.115 176.527 175.510 -0.163 0.000 1.114 934 N CA 0.036 52.955 53.050 -0.217 0.000 0.859 934 N CB 0.270 38.457 38.487 -0.500 0.000 0.982 934 N HN 0.083 nan 8.380 nan 0.000 0.493 935 R N 1.077 121.488 120.500 -0.148 0.000 2.081 935 R HA 0.028 4.368 4.340 0.001 0.000 0.235 935 R C 0.390 176.649 176.300 -0.067 0.000 1.131 935 R CA 1.218 57.248 56.100 -0.116 0.000 0.960 935 R CB 0.113 30.354 30.300 -0.100 0.000 0.856 935 R HN 0.071 nan 8.270 nan 0.000 0.436 936 N N 0.623 119.294 118.700 -0.049 0.000 2.515 936 N HA -0.038 4.703 4.740 0.001 0.000 0.191 936 N C 0.217 175.726 175.510 -0.001 0.000 1.182 936 N CA 0.722 53.757 53.050 -0.024 0.000 0.879 936 N CB 0.404 38.878 38.487 -0.023 0.000 0.984 936 N HN 0.292 nan 8.380 nan 0.000 0.453 937 K N -0.346 120.070 120.400 0.025 0.000 2.358 937 K HA 0.179 4.500 4.320 0.001 0.000 0.200 937 K C -0.311 176.337 176.600 0.079 0.000 1.030 937 K CA -0.109 56.223 56.287 0.076 0.000 1.097 937 K CB 0.550 33.170 32.500 0.200 0.000 0.862 937 K HN 0.044 nan 8.250 nan 0.000 0.534 938 N N 1.313 120.035 118.700 0.037 0.000 2.392 938 N HA 0.135 4.876 4.740 0.001 0.000 0.283 938 N C 0.216 175.718 175.510 -0.014 0.000 1.003 938 N CA -0.158 52.895 53.050 0.005 0.000 0.892 938 N CB 1.965 40.421 38.487 -0.051 0.000 1.193 938 N HN 0.017 nan 8.380 nan 0.000 0.487 939 R N 1.764 122.259 120.500 -0.008 0.000 2.062 939 R HA -0.037 4.304 4.340 0.001 0.000 0.226 939 R C -0.334 176.017 176.300 0.085 0.000 1.125 939 R CA 1.164 57.273 56.100 0.015 0.000 0.966 939 R CB 0.126 30.426 30.300 0.001 0.000 0.861 939 R HN 0.538 nan 8.270 nan 0.000 0.433 940 Y N -0.177 120.075 120.300 -0.080 0.000 2.326 940 Y HA 0.391 4.942 4.550 0.001 0.000 0.329 940 Y C 0.462 176.289 175.900 -0.122 0.000 0.973 940 Y CA -1.892 56.159 58.100 -0.082 0.000 1.162 940 Y CB 1.739 40.160 38.460 -0.065 0.000 1.147 940 Y HN 0.150 nan 8.280 nan 0.000 0.456 941 G N 3.855 112.543 108.800 -0.187 0.000 2.559 941 G HA2 -0.211 3.750 3.960 0.001 0.000 0.216 941 G HA3 -0.211 3.750 3.960 0.001 0.000 0.216 941 G C 0.948 175.484 174.900 -0.606 0.000 1.126 941 G CA 0.432 45.321 45.100 -0.353 0.000 0.778 941 G HN 0.594 nan 8.290 nan 0.000 0.543 942 N N 0.222 118.355 118.700 -0.945 0.000 2.422 942 N HA 0.060 4.801 4.740 0.001 0.000 0.181 942 N C 0.261 175.380 175.510 -0.652 0.000 1.080 942 N CA 0.300 52.878 53.050 -0.787 0.000 0.893 942 N CB 0.598 38.611 38.487 -0.789 0.000 0.973 942 N HN 0.161 nan 8.380 nan 0.000 0.456 943 I N 2.828 122.986 120.570 -0.688 0.000 2.621 943 I HA 0.325 4.496 4.170 0.001 0.000 0.276 943 I C 0.033 175.950 176.117 -0.334 0.000 1.118 943 I CA -0.457 60.637 61.300 -0.344 0.000 1.159 943 I CB -0.141 37.789 38.000 -0.115 0.000 1.357 943 I HN -0.094 nan 8.210 nan 0.000 0.513 944 I N -0.027 120.263 120.570 -0.466 0.000 3.145 944 I HA 0.607 4.778 4.170 0.001 0.000 0.313 944 I C 0.017 176.014 176.117 -0.200 0.000 1.122 944 I CA -0.869 60.204 61.300 -0.378 0.000 0.987 944 I CB 2.321 39.972 38.000 -0.583 0.000 1.236 944 I HN 0.144 nan 8.210 nan 0.000 0.453 945 S N 2.134 117.825 115.700 -0.015 0.000 2.474 945 S HA 0.379 4.850 4.470 0.001 0.000 0.276 945 S C -0.612 174.134 174.600 0.244 0.000 1.227 945 S CA -0.269 57.959 58.200 0.047 0.000 1.050 945 S CB -0.236 63.003 63.200 0.065 0.000 0.939 945 S HN 0.359 nan 8.310 nan 0.000 0.490 946 Y N 3.828 124.268 120.300 0.233 0.000 2.597 946 Y HA 0.029 4.580 4.550 0.001 0.000 0.336 946 Y C 1.779 177.743 175.900 0.107 0.000 1.216 946 Y CA -0.625 57.596 58.100 0.201 0.000 1.463 946 Y CB 0.182 38.689 38.460 0.078 0.000 1.303 946 Y HN 0.676 nan 8.280 nan 0.000 0.576 947 D N 0.864 121.473 120.400 0.347 0.000 2.116 947 D HA -0.239 4.402 4.640 0.001 0.000 0.193 947 D C 2.044 178.450 176.300 0.177 0.000 0.998 947 D CA 2.084 56.223 54.000 0.232 0.000 0.836 947 D CB -0.313 40.610 40.800 0.204 0.000 0.951 947 D HN 0.828 nan 8.370 nan 0.000 0.449 948 H N 0.336 119.493 119.070 0.146 0.000 2.489 948 H HA 0.019 4.576 4.556 0.001 0.000 0.293 948 H C 1.218 176.637 175.328 0.151 0.000 1.066 948 H CA 1.607 57.720 56.048 0.108 0.000 1.305 948 H CB -0.020 29.769 29.762 0.045 0.000 1.386 948 H HN 0.145 nan 8.280 nan 0.000 0.551 949 S N -0.022 115.495 115.700 -0.305 0.000 2.701 949 S HA 0.141 4.612 4.470 0.001 0.000 0.242 949 S C 0.832 175.452 174.600 0.034 0.000 1.025 949 S CA -0.826 57.316 58.200 -0.096 0.000 1.016 949 S CB 0.332 63.392 63.200 -0.233 0.000 0.977 949 S HN 0.460 nan 8.310 nan 0.000 0.546 950 R N 1.398 121.911 120.500 0.022 0.000 2.594 950 R HA 0.386 4.727 4.340 0.001 0.000 0.272 950 R C -0.901 175.332 176.300 -0.111 0.000 1.074 950 R CA -0.324 55.755 56.100 -0.036 0.000 1.105 950 R CB 0.507 30.841 30.300 0.056 0.000 1.008 950 R HN 0.101 nan 8.270 nan 0.000 0.472 951 V N 5.720 125.426 119.914 -0.347 0.000 2.387 951 V HA 0.192 4.313 4.120 0.001 0.000 0.260 951 V C 0.491 176.474 176.094 -0.184 0.000 1.054 951 V CA -0.207 61.813 62.300 -0.466 0.000 0.967 951 V CB 0.250 31.684 31.823 -0.649 0.000 1.036 951 V HN 0.739 nan 8.190 nan 0.000 0.481 952 R N 5.218 125.698 120.500 -0.032 0.000 2.265 952 R HA 0.544 4.885 4.340 0.001 0.000 0.314 952 R C -0.685 175.614 176.300 -0.001 0.000 1.053 952 R CA -0.498 55.606 56.100 0.006 0.000 0.931 952 R CB 0.970 31.305 30.300 0.058 0.000 1.024 952 R HN 0.578 nan 8.270 nan 0.000 0.457 953 L N 4.292 125.508 121.223 -0.011 0.000 2.350 953 L HA 0.304 4.645 4.340 0.001 0.000 0.275 953 L C 0.423 177.308 176.870 0.024 0.000 1.099 953 L CA -0.755 54.084 54.840 -0.000 0.000 0.808 953 L CB 0.727 42.780 42.059 -0.011 0.000 1.149 953 L HN 0.412 nan 8.230 nan 0.000 0.442 954 L N 2.768 124.008 121.223 0.029 0.000 2.525 954 L HA 0.033 4.374 4.340 0.001 0.000 0.278 954 L C 0.212 177.102 176.870 0.034 0.000 1.218 954 L CA -0.116 54.744 54.840 0.032 0.000 0.878 954 L CB 0.712 42.792 42.059 0.036 0.000 1.127 954 L HN 0.316 nan 8.230 nan 0.000 0.492 955 V N 5.050 124.982 119.914 0.030 0.000 2.715 955 V HA 0.060 4.181 4.120 0.001 0.000 0.299 955 V C 0.545 176.659 176.094 0.033 0.000 1.054 955 V CA -0.223 62.096 62.300 0.031 0.000 1.077 955 V CB 1.283 33.118 31.823 0.020 0.000 0.972 955 V HN 0.433 nan 8.190 nan 0.000 0.484 956 L N 4.170 125.415 121.223 0.038 0.000 2.349 956 L HA 0.291 4.631 4.340 0.001 0.000 0.275 956 L C 0.607 177.496 176.870 0.032 0.000 1.115 956 L CA -0.461 54.401 54.840 0.037 0.000 0.820 956 L CB 0.316 42.400 42.059 0.041 0.000 1.135 956 L HN 0.576 nan 8.230 nan 0.000 0.445 957 D N 2.730 123.148 120.400 0.029 0.000 2.586 957 D HA 0.014 4.654 4.640 0.001 0.000 0.234 957 D C 1.078 177.394 176.300 0.026 0.000 1.132 957 D CA 1.607 55.622 54.000 0.025 0.000 0.860 957 D CB 0.989 41.803 40.800 0.023 0.000 1.159 957 D HN 0.900 nan 8.370 nan 0.000 0.490 958 G N 3.104 111.919 108.800 0.024 0.000 2.176 958 G HA2 -0.256 3.705 3.960 0.001 0.000 0.253 958 G HA3 -0.256 3.705 3.960 0.001 0.000 0.253 958 G C 0.192 175.113 174.900 0.034 0.000 0.979 958 G CA 0.246 45.361 45.100 0.026 0.000 0.641 958 G HN 0.620 nan 8.290 nan 0.000 0.530 959 D N 0.042 120.465 120.400 0.039 0.000 2.389 959 D HA 0.493 5.134 4.640 0.001 0.000 0.256 959 D C -0.892 175.437 176.300 0.048 0.000 1.239 959 D CA -1.834 52.200 54.000 0.057 0.000 0.925 959 D CB 1.672 42.512 40.800 0.066 0.000 1.145 959 D HN 0.078 nan 8.370 nan 0.000 0.542 960 P HA -0.052 nan 4.420 nan 0.000 0.233 960 P C 0.434 177.647 177.300 -0.146 0.000 1.167 960 P CA 0.691 63.754 63.100 -0.061 0.000 0.770 960 P CB 0.235 31.875 31.700 -0.099 0.000 0.837 961 H N -0.597 118.490 119.070 0.030 0.000 2.529 961 H HA 0.114 4.671 4.556 0.001 0.000 0.277 961 H C 1.643 177.011 175.328 0.067 0.000 1.004 961 H CA 0.469 56.540 56.048 0.038 0.000 1.167 961 H CB -0.087 29.684 29.762 0.014 0.000 1.445 961 H HN 0.137 nan 8.280 nan 0.000 0.554 962 S N 0.030 115.809 115.700 0.131 0.000 2.720 962 S HA -0.099 4.372 4.470 0.001 0.000 0.222 962 S C 1.214 175.869 174.600 0.091 0.000 0.958 962 S CA 0.406 58.671 58.200 0.108 0.000 0.943 962 S CB -0.061 63.185 63.200 0.077 0.000 0.779 962 S HN 0.491 nan 8.310 nan 0.000 0.526 963 D N -0.302 120.158 120.400 0.100 0.000 2.340 963 D HA -0.020 4.621 4.640 0.001 0.000 0.220 963 D C 0.009 176.376 176.300 0.113 0.000 1.039 963 D CA -0.328 53.722 54.000 0.083 0.000 0.866 963 D CB -0.376 40.462 40.800 0.064 0.000 0.913 963 D HN 0.533 nan 8.370 nan 0.000 0.523 964 Y N 0.873 121.184 120.300 0.019 0.000 2.330 964 Y HA 0.539 5.090 4.550 0.001 0.000 0.336 964 Y C -0.890 174.999 175.900 -0.018 0.000 1.036 964 Y CA -1.351 56.752 58.100 0.006 0.000 1.125 964 Y CB 0.910 39.388 38.460 0.029 0.000 1.194 964 Y HN -0.078 nan 8.280 nan 0.000 0.469 965 I N 5.434 125.462 120.570 -0.904 0.000 2.802 965 I HA 0.316 4.487 4.170 0.001 0.000 0.298 965 I C -1.130 174.296 176.117 -1.151 0.000 1.176 965 I CA -0.954 59.835 61.300 -0.852 0.000 1.025 965 I CB 1.767 39.528 38.000 -0.397 0.000 1.243 965 I HN 0.658 nan 8.210 nan 0.000 0.424 966 N N 5.856 124.104 118.700 -0.752 0.000 2.671 966 N HA 0.489 5.229 4.740 0.001 0.000 0.274 966 N C -1.152 174.182 175.510 -0.293 0.000 1.188 966 N CA 0.227 53.027 53.050 -0.417 0.000 1.065 966 N CB -0.095 38.307 38.487 -0.142 0.000 1.415 966 N HN 0.660 nan 8.380 nan 0.000 0.511 967 A N 2.548 125.177 122.820 -0.318 0.000 2.574 967 A HA 0.675 4.996 4.320 0.001 0.000 0.297 967 A C -1.208 176.221 177.584 -0.259 0.000 1.062 967 A CA -0.928 50.952 52.037 -0.262 0.000 0.686 967 A CB 1.105 19.921 19.000 -0.306 0.000 1.285 967 A HN 0.576 nan 8.150 nan 0.000 0.403 968 N N -0.143 118.428 118.700 -0.215 0.000 2.260 968 N HA 0.556 5.297 4.740 0.001 0.000 0.293 968 N C -1.572 173.853 175.510 -0.142 0.000 1.058 968 N CA -0.448 52.494 53.050 -0.180 0.000 0.824 968 N CB 1.096 39.539 38.487 -0.073 0.000 1.551 968 N HN 0.550 nan 8.380 nan 0.000 0.475 969 Y N 1.286 121.582 120.300 -0.008 0.000 2.597 969 Y HA 0.178 4.729 4.550 0.001 0.000 0.336 969 Y C 0.355 176.298 175.900 0.071 0.000 1.216 969 Y CA 0.184 58.301 58.100 0.028 0.000 1.463 969 Y CB 0.368 38.838 38.460 0.017 0.000 1.303 969 Y HN 0.239 nan 8.280 nan 0.000 0.576 970 I N 3.277 124.034 120.570 0.311 0.000 2.533 970 I HA 0.187 4.358 4.170 0.001 0.000 0.290 970 I C -0.652 175.669 176.117 0.341 0.000 1.056 970 I CA -1.193 60.282 61.300 0.292 0.000 1.057 970 I CB 1.640 39.807 38.000 0.279 0.000 1.240 970 I HN 0.509 nan 8.210 nan 0.000 0.423 971 D N 4.057 124.606 120.400 0.248 0.000 2.382 971 D HA 0.394 5.035 4.640 0.001 0.000 0.245 971 D C 0.619 177.075 176.300 0.260 0.000 1.120 971 D CA 0.350 54.464 54.000 0.189 0.000 0.890 971 D CB 1.418 42.282 40.800 0.106 0.000 1.201 971 D HN 0.739 nan 8.370 nan 0.000 0.433 972 G N 0.141 109.035 108.800 0.156 0.000 2.531 972 G HA2 0.110 4.071 3.960 0.001 0.000 0.313 972 G HA3 0.110 4.071 3.960 0.001 0.000 0.313 972 G C 0.414 175.331 174.900 0.027 0.000 1.238 972 G CA -0.419 44.742 45.100 0.101 0.000 0.994 972 G HN 0.505 nan 8.290 nan 0.000 0.493 973 Y N -0.600 119.619 120.300 -0.136 0.000 2.181 973 Y HA -0.174 4.377 4.550 0.002 0.000 0.288 973 Y C 2.614 178.334 175.900 -0.300 0.000 1.146 973 Y CA 2.476 60.431 58.100 -0.241 0.000 1.164 973 Y CB 0.038 38.267 38.460 -0.386 0.000 0.982 973 Y HN 0.539 nan 8.280 nan 0.000 0.515 974 H N -0.602 118.345 119.070 -0.205 0.000 2.451 974 H HA 0.312 4.868 4.556 0.001 0.000 0.294 974 H C 0.236 175.440 175.328 -0.207 0.000 1.028 974 H CA 0.638 56.532 56.048 -0.257 0.000 1.349 974 H CB 0.362 30.035 29.762 -0.149 0.000 1.444 974 H HN 0.151 nan 8.280 nan 0.000 0.538 975 R N 1.012 121.473 120.500 -0.066 0.000 2.628 975 R HA 0.298 4.639 4.340 0.001 0.000 0.288 975 R C -2.740 173.551 176.300 -0.014 0.000 0.980 975 R CA -1.910 54.167 56.100 -0.037 0.000 0.891 975 R CB 2.540 32.837 30.300 -0.004 0.000 1.188 975 R HN 0.042 nan 8.270 nan 0.000 0.450 976 P HA 0.072 nan 4.420 nan 0.000 0.274 976 P C -0.757 176.544 177.300 0.002 0.000 1.231 976 P CA -0.177 62.920 63.100 -0.004 0.000 0.790 976 P CB 0.626 32.306 31.700 -0.033 0.000 0.951 977 R N -0.829 119.689 120.500 0.031 0.000 3.641 977 R HA -0.255 4.086 4.340 0.001 0.000 0.286 977 R C 1.076 177.412 176.300 0.060 0.000 1.153 977 R CA 0.655 56.773 56.100 0.029 0.000 0.775 977 R CB -2.812 27.356 30.300 -0.220 0.000 1.215 977 R HN 0.673 nan 8.270 nan 0.000 0.474 978 H N -0.494 118.535 119.070 -0.070 0.000 2.389 978 H HA 0.002 4.559 4.556 0.001 0.000 0.299 978 H C 0.228 175.372 175.328 -0.308 0.000 1.081 978 H CA 1.909 57.804 56.048 -0.255 0.000 1.345 978 H CB 0.217 29.710 29.762 -0.449 0.000 1.393 978 H HN 0.361 nan 8.280 nan 0.000 0.520 979 Y N -1.219 119.129 120.300 0.080 0.000 2.598 979 Y HA 0.455 5.005 4.550 0.001 0.000 0.340 979 Y C -0.475 175.467 175.900 0.069 0.000 1.038 979 Y CA -1.326 56.791 58.100 0.028 0.000 1.100 979 Y CB 1.549 40.066 38.460 0.095 0.000 1.281 979 Y HN -0.199 nan 8.280 nan 0.000 0.488 980 I N 1.839 122.515 120.570 0.176 0.000 2.389 980 I HA 0.586 4.757 4.170 0.001 0.000 0.288 980 I C -0.634 175.500 176.117 0.028 0.000 0.999 980 I CA -0.859 60.462 61.300 0.034 0.000 1.129 980 I CB 1.515 39.445 38.000 -0.116 0.000 1.288 980 I HN 0.725 nan 8.210 nan 0.000 0.444 981 A N 4.700 127.522 122.820 0.004 0.000 2.260 981 A HA 0.771 5.091 4.320 0.001 0.000 0.308 981 A C -0.223 177.331 177.584 -0.050 0.000 1.254 981 A CA -0.252 51.779 52.037 -0.010 0.000 0.874 981 A CB 1.143 20.140 19.000 -0.005 0.000 1.153 981 A HN 0.648 nan 8.150 nan 0.000 0.527 982 T N 0.802 115.340 114.554 -0.026 0.000 2.816 982 T HA 0.494 4.845 4.350 0.001 0.000 0.299 982 T C -0.587 174.095 174.700 -0.030 0.000 1.230 982 T CA -0.522 61.543 62.100 -0.058 0.000 1.007 982 T CB 1.212 70.034 68.868 -0.078 0.000 1.289 982 T HN 0.896 nan 8.240 nan 0.000 0.508 983 Q N 0.926 120.674 119.800 -0.086 0.000 2.317 983 Q HA 0.588 4.929 4.340 0.001 0.000 0.229 983 Q C 0.519 176.389 176.000 -0.216 0.000 0.984 983 Q CA -0.798 54.951 55.803 -0.091 0.000 0.911 983 Q CB 0.311 28.993 28.738 -0.095 0.000 1.217 983 Q HN 0.762 nan 8.270 nan 0.000 0.501 984 G N 2.122 110.820 108.800 -0.170 0.000 2.313 984 G HA2 0.272 4.233 3.960 0.001 0.000 0.250 984 G HA3 0.272 4.233 3.960 0.001 0.000 0.250 984 G C -2.345 172.303 174.900 -0.419 0.000 1.281 984 G CA -0.923 43.961 45.100 -0.360 0.000 0.917 984 G HN 0.480 nan 8.290 nan 0.000 0.501 985 P HA 0.011 nan 4.420 nan 0.000 0.267 985 P C 0.129 177.281 177.300 -0.246 0.000 1.201 985 P CA 0.559 63.349 63.100 -0.516 0.000 0.775 985 P CB 0.500 31.719 31.700 -0.801 0.000 0.854 986 M N 1.318 120.817 119.600 -0.168 0.000 2.654 986 M HA 0.259 4.739 4.480 0.001 0.000 0.310 986 M C 1.617 177.879 176.300 -0.063 0.000 1.211 986 M CA -0.516 54.729 55.300 -0.091 0.000 0.947 986 M CB 1.126 33.688 32.600 -0.063 0.000 1.647 986 M HN 0.211 nan 8.290 nan 0.000 0.481 987 Q N 1.130 120.909 119.800 -0.036 0.000 2.112 987 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 987 Q C 1.116 177.117 176.000 0.002 0.000 0.987 987 Q CA 2.214 58.010 55.803 -0.012 0.000 0.858 987 Q CB 0.042 28.775 28.738 -0.008 0.000 0.905 987 Q HN 0.674 nan 8.270 nan 0.000 0.420 988 E N -1.241 118.956 120.200 -0.004 0.000 2.418 988 E HA -0.060 4.291 4.350 0.001 0.000 0.197 988 E C 1.313 177.922 176.600 0.014 0.000 1.026 988 E CA 1.373 57.778 56.400 0.009 0.000 0.862 988 E CB 0.111 29.814 29.700 0.005 0.000 0.799 988 E HN 0.597 nan 8.360 nan 0.000 0.518 989 T N -3.539 111.010 114.554 -0.008 0.000 3.044 989 T HA 0.163 4.513 4.350 0.001 0.000 0.260 989 T C 1.672 176.367 174.700 -0.007 0.000 1.019 989 T CA -0.176 61.915 62.100 -0.014 0.000 0.921 989 T CB 0.038 68.873 68.868 -0.054 0.000 1.053 989 T HN -0.065 nan 8.240 nan 0.000 0.533 990 V N 2.272 122.190 119.914 0.006 0.000 2.332 990 V HA -0.190 3.931 4.120 0.001 0.000 0.248 990 V C 2.699 178.923 176.094 0.217 0.000 1.055 990 V CA 1.985 64.310 62.300 0.041 0.000 1.038 990 V CB -0.538 31.334 31.823 0.082 0.000 0.651 990 V HN 0.533 nan 8.190 nan 0.000 0.450 991 K N -0.184 120.347 120.400 0.219 0.000 2.063 991 K HA -0.205 4.116 4.320 0.001 0.000 0.208 991 K C 1.920 178.638 176.600 0.197 0.000 1.048 991 K CA 1.766 58.203 56.287 0.251 0.000 0.928 991 K CB -0.399 32.203 32.500 0.170 0.000 0.713 991 K HN 0.458 nan 8.250 nan 0.000 0.442 992 D N 0.548 121.016 120.400 0.114 0.000 2.123 992 D HA -0.177 4.463 4.640 0.001 0.000 0.196 992 D C 1.696 178.006 176.300 0.017 0.000 0.992 992 D CA 0.982 55.014 54.000 0.052 0.000 0.833 992 D CB -0.307 40.498 40.800 0.009 0.000 0.954 992 D HN 0.102 nan 8.370 nan 0.000 0.455 993 F N -0.089 119.754 119.950 -0.179 0.000 2.102 993 F HA -0.167 4.361 4.527 0.001 0.000 0.298 993 F C 2.034 177.627 175.800 -0.346 0.000 1.105 993 F CA 1.456 59.234 58.000 -0.369 0.000 1.239 993 F CB -0.465 38.174 39.000 -0.602 0.000 0.991 993 F HN -0.050 nan 8.300 nan 0.000 0.474 994 W N 0.651 121.969 121.300 0.029 0.000 2.402 994 W HA -0.052 4.609 4.660 0.001 0.000 0.286 994 W C 2.657 179.179 176.519 0.005 0.000 1.221 994 W CA 1.016 58.361 57.345 -0.001 0.000 1.257 994 W CB -0.409 29.120 29.460 0.115 0.000 1.120 994 W HN -0.169 nan 8.180 nan 0.000 0.551 995 R N -0.045 120.575 120.500 0.199 0.000 2.091 995 R HA -0.213 4.128 4.340 0.001 0.000 0.238 995 R C 2.189 178.532 176.300 0.072 0.000 1.136 995 R CA 1.847 58.033 56.100 0.143 0.000 0.959 995 R CB -0.808 29.545 30.300 0.088 0.000 0.856 995 R HN 0.296 nan 8.270 nan 0.000 0.437 996 M N 0.541 120.091 119.600 -0.084 0.000 2.065 996 M HA -0.216 4.264 4.480 0.001 0.000 0.259 996 M C 1.938 178.124 176.300 -0.191 0.000 1.069 996 M CA 1.694 56.882 55.300 -0.188 0.000 1.110 996 M CB -0.060 32.329 32.600 -0.353 0.000 1.328 996 M HN 0.048 nan 8.290 nan 0.000 0.405 997 I N -0.250 120.147 120.570 -0.290 0.000 2.151 997 I HA -0.369 3.802 4.170 0.001 0.000 0.243 997 I C 2.359 178.489 176.117 0.021 0.000 1.080 997 I CA 1.731 62.912 61.300 -0.198 0.000 1.339 997 I CB -1.827 36.047 38.000 -0.210 0.000 1.039 997 I HN 0.690 nan 8.210 nan 0.000 0.409 998 W N 1.771 123.069 121.300 -0.003 0.000 2.378 998 W HA -0.254 4.407 4.660 0.001 0.000 0.313 998 W C 2.627 179.135 176.519 -0.018 0.000 1.197 998 W CA 1.790 59.149 57.345 0.023 0.000 1.304 998 W CB -0.377 29.111 29.460 0.048 0.000 1.148 998 W HN 0.310 nan 8.180 nan 0.000 0.494 999 Q N 0.159 120.022 119.800 0.106 0.000 2.112 999 Q HA -0.234 4.106 4.340 0.001 0.000 0.206 999 Q C 1.619 177.568 176.000 -0.085 0.000 0.987 999 Q CA 1.874 57.682 55.803 0.008 0.000 0.858 999 Q CB -0.221 28.541 28.738 0.041 0.000 0.905 999 Q HN 0.134 nan 8.270 nan 0.000 0.420 1000 E N 0.160 120.306 120.200 -0.090 0.000 2.489 1000 E HA -0.039 4.312 4.350 0.001 0.000 0.193 1000 E C 0.112 176.639 176.600 -0.121 0.000 1.057 1000 E CA 0.111 56.467 56.400 -0.074 0.000 0.866 1000 E CB -0.015 29.654 29.700 -0.050 0.000 0.916 1000 E HN 0.392 nan 8.360 nan 0.000 0.500 1001 N N 0.947 119.524 118.700 -0.206 0.000 2.735 1001 N HA -0.162 4.579 4.740 0.001 0.000 0.248 1001 N C -1.184 174.239 175.510 -0.146 0.000 1.083 1001 N CA 0.599 53.504 53.050 -0.243 0.000 0.703 1001 N CB -1.342 37.014 38.487 -0.219 0.000 1.005 1001 N HN -0.108 nan 8.380 nan 0.000 0.550 1002 S N -0.378 115.253 115.700 -0.115 0.000 2.565 1002 S HA 0.552 5.022 4.470 0.001 0.000 0.276 1002 S C 1.329 175.916 174.600 -0.021 0.000 1.326 1002 S CA 0.046 58.202 58.200 -0.074 0.000 1.045 1002 S CB 1.543 64.683 63.200 -0.100 0.000 0.918 1002 S HN 0.495 nan 8.310 nan 0.000 0.505 1003 A N 2.453 125.281 122.820 0.013 0.000 2.343 1003 A HA 0.473 4.793 4.320 0.001 0.000 0.223 1003 A C 0.488 178.157 177.584 0.141 0.000 1.214 1003 A CA -0.131 51.950 52.037 0.074 0.000 0.900 1003 A CB 0.353 19.389 19.000 0.060 0.000 0.942 1003 A HN 0.540 nan 8.150 nan 0.000 0.507 1004 S N -0.325 115.457 115.700 0.137 0.000 2.571 1004 S HA 0.661 5.132 4.470 0.001 0.000 0.284 1004 S C -0.964 173.748 174.600 0.186 0.000 1.128 1004 S CA -0.279 58.075 58.200 0.256 0.000 0.970 1004 S CB 1.390 64.751 63.200 0.268 0.000 1.039 1004 S HN 0.273 nan 8.310 nan 0.000 0.485 1005 I N 2.463 123.189 120.570 0.260 0.000 2.433 1005 I HA 0.491 4.661 4.170 0.001 0.000 0.292 1005 I C -0.933 175.327 176.117 0.240 0.000 1.001 1005 I CA -0.878 60.549 61.300 0.212 0.000 1.119 1005 I CB 1.914 40.070 38.000 0.260 0.000 1.289 1005 I HN 0.260 nan 8.210 nan 0.000 0.438 1006 V N 7.029 126.982 119.914 0.066 0.000 2.326 1006 V HA 0.379 4.500 4.120 0.001 0.000 0.281 1006 V C -0.168 175.825 176.094 -0.168 0.000 1.015 1006 V CA -0.463 61.799 62.300 -0.062 0.000 0.823 1006 V CB 1.476 32.982 31.823 -0.529 0.000 1.009 1006 V HN 0.711 nan 8.190 nan 0.000 0.436 1007 M N 6.267 125.811 119.600 -0.094 0.000 2.101 1007 M HA 0.515 4.995 4.480 0.001 0.000 0.340 1007 M C -0.971 175.250 176.300 -0.132 0.000 1.057 1007 M CA -0.322 54.721 55.300 -0.427 0.000 0.984 1007 M CB 1.303 33.678 32.600 -0.375 0.000 1.560 1007 M HN 0.385 nan 8.290 nan 0.000 0.435 1008 V N 3.879 123.651 119.914 -0.236 0.000 2.737 1008 V HA 0.365 4.486 4.120 0.001 0.000 0.320 1008 V C -0.120 175.917 176.094 -0.094 0.000 1.174 1008 V CA -0.221 62.024 62.300 -0.091 0.000 1.355 1008 V CB -0.016 31.696 31.823 -0.186 0.000 1.558 1008 V HN 0.951 nan 8.190 nan 0.000 0.618 1009 T N 0.475 115.043 114.554 0.025 0.000 2.840 1009 T HA 0.421 4.772 4.350 0.001 0.000 0.317 1009 T C -0.925 173.900 174.700 0.210 0.000 1.401 1009 T CA -0.464 61.663 62.100 0.046 0.000 1.028 1009 T CB 1.828 70.699 68.868 0.005 0.000 1.317 1009 T HN 0.410 nan 8.240 nan 0.000 0.495 1010 N N 1.252 120.048 118.700 0.160 0.000 2.463 1010 N HA 0.460 5.201 4.740 0.001 0.000 0.270 1010 N C 1.422 177.033 175.510 0.167 0.000 1.205 1010 N CA -0.598 52.575 53.050 0.206 0.000 0.974 1010 N CB 0.846 39.394 38.487 0.101 0.000 1.197 1010 N HN 0.467 nan 8.380 nan 0.000 0.504 1011 L N 0.317 121.653 121.223 0.187 0.000 2.093 1011 L HA 0.019 4.360 4.340 0.001 0.000 0.208 1011 L C 0.019 176.926 176.870 0.061 0.000 1.085 1011 L CA 0.797 55.712 54.840 0.125 0.000 0.755 1011 L CB 0.027 42.151 42.059 0.109 0.000 0.904 1011 L HN 0.286 nan 8.230 nan 0.000 0.435 1012 V N -0.175 119.770 119.914 0.052 0.000 2.588 1012 V HA 0.349 4.469 4.120 0.001 0.000 0.304 1012 V C -0.735 175.365 176.094 0.010 0.000 1.042 1012 V CA -0.728 61.584 62.300 0.021 0.000 0.877 1012 V CB 1.886 33.717 31.823 0.013 0.000 0.996 1012 V HN 0.121 nan 8.190 nan 0.000 0.425 1013 E N 2.571 122.764 120.200 -0.011 0.000 2.275 1013 E HA 0.500 4.851 4.350 0.001 0.000 0.270 1013 E C -0.246 176.323 176.600 -0.051 0.000 0.882 1013 E CA -0.933 55.445 56.400 -0.038 0.000 0.758 1013 E CB 2.514 32.181 29.700 -0.055 0.000 1.195 1013 E HN 1.018 nan 8.360 nan 0.000 0.419 1014 V N 0.732 120.611 119.914 -0.058 0.000 5.479 1014 V HA -0.283 3.838 4.120 0.001 0.000 0.289 1014 V C 0.612 176.702 176.094 -0.008 0.000 0.595 1014 V CA 1.355 63.634 62.300 -0.034 0.000 0.649 1014 V CB -2.554 29.229 31.823 -0.067 0.000 0.390 1014 V HN 1.290 nan 8.190 nan 0.000 0.974 1015 G N -1.287 107.510 108.800 -0.006 0.000 2.168 1015 G HA2 -0.081 3.879 3.960 0.001 0.000 0.257 1015 G HA3 -0.081 3.879 3.960 0.001 0.000 0.257 1015 G C 0.174 175.070 174.900 -0.007 0.000 0.997 1015 G CA 0.868 45.967 45.100 -0.002 0.000 0.708 1015 G HN 1.991 nan 8.290 nan 0.000 0.520 1016 R N -1.387 119.105 120.500 -0.013 0.000 2.628 1016 R HA 0.615 4.956 4.340 0.001 0.000 0.288 1016 R C 0.060 176.350 176.300 -0.016 0.000 0.980 1016 R CA -0.008 56.081 56.100 -0.017 0.000 0.891 1016 R CB 1.848 32.132 30.300 -0.026 0.000 1.188 1016 R HN 0.731 nan 8.270 nan 0.000 0.450 1017 V N 5.542 125.447 119.914 -0.015 0.000 2.479 1017 V HA 0.199 4.320 4.120 0.001 0.000 0.281 1017 V C 0.955 177.041 176.094 -0.014 0.000 1.031 1017 V CA 0.185 62.479 62.300 -0.011 0.000 1.038 1017 V CB 1.387 33.201 31.823 -0.014 0.000 0.981 1017 V HN 0.726 nan 8.190 nan 0.000 0.478 1018 K N 2.426 122.824 120.400 -0.003 0.000 2.354 1018 K HA 0.270 4.590 4.320 0.001 0.000 0.194 1018 K C 0.135 176.740 176.600 0.008 0.000 1.045 1018 K CA 0.452 56.736 56.287 -0.005 0.000 1.026 1018 K CB 0.480 32.979 32.500 -0.001 0.000 0.866 1018 K HN 0.666 nan 8.250 nan 0.000 0.530 1019 C N 0.434 119.748 119.300 0.023 0.000 3.241 1019 C HA 0.441 4.902 4.460 0.001 0.000 0.348 1019 C C -0.945 174.057 174.990 0.019 0.000 1.180 1019 C CA -0.999 58.036 59.018 0.028 0.000 1.273 1019 C CB 0.809 28.623 27.740 0.124 0.000 1.620 1019 C HN 0.174 nan 8.230 nan 0.000 0.510 1020 V N 3.185 123.094 119.914 -0.008 0.000 2.904 1020 V HA 0.616 4.736 4.120 0.001 0.000 0.305 1020 V C 0.316 176.376 176.094 -0.057 0.000 1.067 1020 V CA -0.627 61.652 62.300 -0.034 0.000 1.044 1020 V CB 1.083 32.880 31.823 -0.043 0.000 1.050 1020 V HN 1.076 nan 8.190 nan 0.000 0.475 1021 R N 2.636 123.001 120.500 -0.225 0.000 2.343 1021 R HA 0.207 4.548 4.340 0.001 0.000 0.326 1021 R C -0.019 176.023 176.300 -0.430 0.000 1.055 1021 R CA 0.030 55.753 56.100 -0.627 0.000 0.961 1021 R CB -0.015 29.873 30.300 -0.687 0.000 0.978 1021 R HN 0.994 nan 8.270 nan 0.000 0.443 1022 Y N 2.523 122.629 120.300 -0.323 0.000 2.507 1022 Y HA 0.317 4.868 4.550 0.001 0.000 0.254 1022 Y C -0.933 175.009 175.900 0.069 0.000 1.171 1022 Y CA -1.423 56.589 58.100 -0.146 0.000 1.238 1022 Y CB -0.140 38.164 38.460 -0.259 0.000 1.148 1022 Y HN 0.479 nan 8.280 nan 0.000 0.525 1023 W N 0.713 121.928 121.300 -0.141 0.000 2.864 1023 W HA 0.859 5.519 4.660 0.001 0.000 0.343 1023 W C -3.248 173.366 176.519 0.159 0.000 1.109 1023 W CA -3.153 54.194 57.345 0.003 0.000 1.192 1023 W CB 0.930 30.288 29.460 -0.171 0.000 1.426 1023 W HN -0.293 nan 8.180 nan 0.000 0.529 1024 P HA 0.132 nan 4.420 nan 0.000 0.282 1024 P C 0.085 177.578 177.300 0.321 0.000 1.249 1024 P CA -0.029 63.226 63.100 0.258 0.000 0.806 1024 P CB 1.912 33.743 31.700 0.218 0.000 0.984 1025 D N 0.591 121.083 120.400 0.153 0.000 2.144 1025 D HA -0.131 4.509 4.640 0.001 0.000 0.200 1025 D C 0.959 177.347 176.300 0.147 0.000 0.978 1025 D CA 1.686 55.777 54.000 0.151 0.000 0.833 1025 D CB 0.105 40.946 40.800 0.069 0.000 0.961 1025 D HN 0.493 nan 8.370 nan 0.000 0.470 1026 D N -1.790 118.681 120.400 0.119 0.000 3.045 1026 D HA 0.043 4.684 4.640 0.001 0.000 0.196 1026 D C -0.469 175.890 176.300 0.099 0.000 1.520 1026 D CA 0.449 54.504 54.000 0.092 0.000 1.466 1026 D CB 0.704 41.530 40.800 0.045 0.000 1.152 1026 D HN -0.044 nan 8.370 nan 0.000 0.254 1027 T N 0.089 114.668 114.554 0.041 0.000 2.956 1027 T HA 0.601 4.952 4.350 0.001 0.000 0.312 1027 T C -1.935 172.711 174.700 -0.090 0.000 1.151 1027 T CA -0.556 61.543 62.100 -0.001 0.000 1.024 1027 T CB 1.306 70.165 68.868 -0.016 0.000 1.140 1027 T HN 0.075 nan 8.240 nan 0.000 0.473 1028 E N 1.857 121.937 120.200 -0.200 0.000 2.412 1028 E HA 0.513 4.864 4.350 0.001 0.000 0.279 1028 E C -1.403 174.824 176.600 -0.622 0.000 0.984 1028 E CA -0.680 55.469 56.400 -0.419 0.000 0.788 1028 E CB 2.276 31.631 29.700 -0.574 0.000 1.277 1028 E HN 0.440 nan 8.360 nan 0.000 0.455 1029 V N 1.846 121.371 119.914 -0.650 0.000 2.448 1029 V HA 0.365 4.486 4.120 0.001 0.000 0.295 1029 V C -1.300 174.423 176.094 -0.618 0.000 1.025 1029 V CA -0.766 61.203 62.300 -0.550 0.000 0.859 1029 V CB 0.703 32.353 31.823 -0.289 0.000 0.988 1029 V HN 0.507 nan 8.190 nan 0.000 0.431 1030 Y N 3.487 123.673 120.300 -0.189 0.000 2.402 1030 Y HA 0.646 5.196 4.550 0.001 0.000 0.332 1030 Y C 1.168 177.050 175.900 -0.030 0.000 0.960 1030 Y CA 0.379 58.428 58.100 -0.085 0.000 1.228 1030 Y CB 1.355 39.760 38.460 -0.092 0.000 1.120 1030 Y HN 0.930 nan 8.280 nan 0.000 0.491 1031 G N 3.124 111.980 108.800 0.092 0.000 2.846 1031 G HA2 -0.419 3.542 3.960 0.001 0.000 0.317 1031 G HA3 -0.419 3.542 3.960 0.001 0.000 0.317 1031 G C 0.575 175.461 174.900 -0.022 0.000 1.210 1031 G CA 0.981 46.108 45.100 0.045 0.000 0.972 1031 G HN 0.738 nan 8.290 nan 0.000 0.567 1032 D N -0.021 120.353 120.400 -0.043 0.000 2.535 1032 D HA 0.314 4.954 4.640 0.001 0.000 0.229 1032 D C 0.461 176.661 176.300 -0.167 0.000 1.238 1032 D CA -0.317 53.623 54.000 -0.100 0.000 0.824 1032 D CB 0.114 40.862 40.800 -0.086 0.000 1.045 1032 D HN 0.429 nan 8.370 nan 0.000 0.500 1033 I N 1.436 121.920 120.570 -0.143 0.000 2.297 1033 I HA 0.233 4.404 4.170 0.001 0.000 0.291 1033 I C 0.343 176.321 176.117 -0.231 0.000 1.033 1033 I CA -0.740 60.439 61.300 -0.202 0.000 1.253 1033 I CB 1.045 39.008 38.000 -0.062 0.000 1.396 1033 I HN -0.058 nan 8.210 nan 0.000 0.476 1034 K N 6.305 126.568 120.400 -0.228 0.000 2.276 1034 K HA 0.522 4.843 4.320 0.001 0.000 0.285 1034 K C -1.185 175.313 176.600 -0.172 0.000 1.062 1034 K CA -0.327 55.836 56.287 -0.208 0.000 0.918 1034 K CB 0.953 33.365 32.500 -0.147 0.000 1.055 1034 K HN 0.390 nan 8.250 nan 0.000 0.477 1035 V N 3.648 123.435 119.914 -0.212 0.000 2.495 1035 V HA 0.363 4.484 4.120 0.001 0.000 0.298 1035 V C -0.579 175.532 176.094 0.029 0.000 1.031 1035 V CA -0.740 61.475 62.300 -0.141 0.000 0.871 1035 V CB 1.933 33.508 31.823 -0.413 0.000 0.988 1035 V HN 0.835 nan 8.190 nan 0.000 0.432 1036 T N 5.422 120.085 114.554 0.182 0.000 2.881 1036 T HA 0.442 4.793 4.350 0.001 0.000 0.291 1036 T C -0.640 174.270 174.700 0.351 0.000 0.990 1036 T CA -0.393 61.834 62.100 0.212 0.000 0.976 1036 T CB 1.504 70.440 68.868 0.113 0.000 0.970 1036 T HN 0.460 nan 8.240 nan 0.000 0.438 1037 L N 5.395 126.818 121.223 0.335 0.000 2.462 1037 L HA 0.396 4.737 4.340 0.001 0.000 0.272 1037 L C 0.853 177.719 176.870 -0.006 0.000 1.166 1037 L CA 0.311 55.206 54.840 0.091 0.000 0.880 1037 L CB -0.050 42.065 42.059 0.094 0.000 1.142 1037 L HN 0.797 nan 8.230 nan 0.000 0.473 1038 I N 0.450 120.959 120.570 -0.101 0.000 4.323 1038 I HA 0.476 4.647 4.170 0.001 0.000 0.328 1038 I C 0.152 176.219 176.117 -0.083 0.000 1.310 1038 I CA -0.215 61.052 61.300 -0.055 0.000 1.186 1038 I CB 0.356 38.349 38.000 -0.012 0.000 1.130 1038 I HN 0.638 nan 8.210 nan 0.000 0.411 1039 E N 0.797 120.904 120.200 -0.154 0.000 2.363 1039 E HA 0.436 4.787 4.350 0.001 0.000 0.281 1039 E C -1.453 175.048 176.600 -0.166 0.000 0.953 1039 E CA -0.527 55.799 56.400 -0.122 0.000 0.778 1039 E CB 2.347 31.991 29.700 -0.093 0.000 1.220 1039 E HN 0.087 nan 8.360 nan 0.000 0.431 1040 T N 2.765 117.258 114.554 -0.101 0.000 2.840 1040 T HA 0.271 4.622 4.350 0.001 0.000 0.287 1040 T C -0.986 173.685 174.700 -0.048 0.000 0.991 1040 T CA -0.595 61.455 62.100 -0.084 0.000 0.964 1040 T CB 1.290 70.132 68.868 -0.044 0.000 0.954 1040 T HN 0.438 nan 8.240 nan 0.000 0.438 1041 E N 4.637 124.814 120.200 -0.038 0.000 2.256 1041 E HA 0.284 4.634 4.350 0.001 0.000 0.243 1041 E C -2.537 174.062 176.600 -0.001 0.000 0.925 1041 E CA -2.343 54.051 56.400 -0.010 0.000 0.748 1041 E CB 0.886 30.593 29.700 0.012 0.000 1.206 1041 E HN 0.251 nan 8.360 nan 0.000 0.428 1042 P HA 0.237 nan 4.420 nan 0.000 0.293 1042 P C -0.936 176.311 177.300 -0.088 0.000 1.313 1042 P CA -0.448 62.628 63.100 -0.041 0.000 0.787 1042 P CB 1.208 32.890 31.700 -0.030 0.000 0.910 1043 L N 2.565 123.683 121.223 -0.175 0.000 2.298 1043 L HA 0.617 4.957 4.340 0.001 0.000 0.268 1043 L C 1.980 178.709 176.870 -0.234 0.000 1.010 1043 L CA -0.611 54.074 54.840 -0.260 0.000 0.812 1043 L CB -0.024 41.718 42.059 -0.528 0.000 1.331 1043 L HN 0.305 nan 8.230 nan 0.000 0.450 1044 A N -0.397 122.307 122.820 -0.193 0.000 1.933 1044 A HA -0.107 4.213 4.320 0.001 0.000 0.218 1044 A C 1.764 179.253 177.584 -0.159 0.000 1.175 1044 A CA 1.645 53.601 52.037 -0.135 0.000 0.628 1044 A CB -0.464 18.486 19.000 -0.083 0.000 0.814 1044 A HN 0.852 nan 8.150 nan 0.000 0.444 1045 E N -2.481 117.602 120.200 -0.195 0.000 2.400 1045 E HA 0.185 4.536 4.350 0.001 0.000 0.195 1045 E C -0.445 176.029 176.600 -0.210 0.000 1.012 1045 E CA 0.422 56.721 56.400 -0.169 0.000 0.875 1045 E CB 0.227 29.973 29.700 0.076 0.000 0.859 1045 E HN 0.851 nan 8.360 nan 0.000 0.498 1046 Y N -3.744 116.486 120.300 -0.115 0.000 2.702 1046 Y HA 0.554 5.105 4.550 0.001 0.000 0.336 1046 Y C -1.459 174.469 175.900 0.047 0.000 1.203 1046 Y CA -1.600 56.476 58.100 -0.040 0.000 1.072 1046 Y CB 0.921 39.538 38.460 0.263 0.000 1.327 1046 Y HN -0.267 nan 8.280 nan 0.000 0.456 1047 V N 3.369 123.459 119.914 0.292 0.000 2.709 1047 V HA 0.693 4.814 4.120 0.001 0.000 0.308 1047 V C -1.344 174.904 176.094 0.256 0.000 1.062 1047 V CA -1.035 61.376 62.300 0.184 0.000 0.901 1047 V CB 1.739 33.588 31.823 0.043 0.000 1.003 1047 V HN 0.756 nan 8.190 nan 0.000 0.425 1048 I N 7.118 127.780 120.570 0.154 0.000 2.330 1048 I HA 0.570 4.741 4.170 0.001 0.000 0.289 1048 I C 0.038 176.073 176.117 -0.137 0.000 1.001 1048 I CA -0.513 60.768 61.300 -0.032 0.000 1.193 1048 I CB 1.369 39.319 38.000 -0.084 0.000 1.345 1048 I HN 0.509 nan 8.210 nan 0.000 0.461 1049 R N 4.318 124.691 120.500 -0.213 0.000 2.393 1049 R HA 0.610 4.951 4.340 0.001 0.000 0.310 1049 R C -0.845 175.175 176.300 -0.467 0.000 0.968 1049 R CA -0.701 55.192 56.100 -0.345 0.000 0.867 1049 R CB 1.801 31.902 30.300 -0.331 0.000 1.124 1049 R HN 0.441 nan 8.270 nan 0.000 0.450 1050 T N 3.501 117.730 114.554 -0.541 0.000 2.797 1050 T HA 0.546 4.897 4.350 0.001 0.000 0.279 1050 T C -0.775 173.622 174.700 -0.505 0.000 0.991 1050 T CA -0.382 61.498 62.100 -0.367 0.000 0.979 1050 T CB 0.525 69.282 68.868 -0.185 0.000 0.943 1050 T HN 0.262 nan 8.240 nan 0.000 0.444 1051 F N 1.069 121.064 119.950 0.074 0.000 2.577 1051 F HA 0.561 5.089 4.527 0.001 0.000 0.318 1051 F C 0.936 176.803 175.800 0.111 0.000 1.065 1051 F CA -1.151 56.915 58.000 0.111 0.000 0.929 1051 F CB 1.698 40.803 39.000 0.176 0.000 1.237 1051 F HN 0.493 nan 8.300 nan 0.000 0.468 1052 T N -0.640 114.090 114.554 0.293 0.000 2.909 1052 T HA 0.779 5.129 4.350 0.001 0.000 0.286 1052 T C -0.811 174.034 174.700 0.242 0.000 1.002 1052 T CA -0.651 61.587 62.100 0.229 0.000 1.074 1052 T CB 1.428 70.390 68.868 0.157 0.000 0.984 1052 T HN 0.401 nan 8.240 nan 0.000 0.495 1053 V N 2.552 122.621 119.914 0.257 0.000 2.577 1053 V HA 0.616 4.737 4.120 0.001 0.000 0.303 1053 V C -0.513 175.789 176.094 0.346 0.000 1.042 1053 V CA -0.777 61.691 62.300 0.281 0.000 0.872 1053 V CB 1.540 33.617 31.823 0.424 0.000 0.998 1053 V HN 1.069 nan 8.190 nan 0.000 0.423 1054 Q N 2.977 122.836 119.800 0.098 0.000 2.309 1054 Q HA 0.447 4.788 4.340 0.001 0.000 0.273 1054 Q C -1.253 174.462 176.000 -0.476 0.000 1.040 1054 Q CA -0.789 54.965 55.803 -0.082 0.000 0.834 1054 Q CB 2.569 31.307 28.738 0.000 0.000 1.345 1054 Q HN 0.741 nan 8.270 nan 0.000 0.414 1055 K N 3.608 123.464 120.400 -0.907 0.000 2.276 1055 K HA 0.271 4.592 4.320 0.001 0.000 0.285 1055 K C -0.776 175.665 176.600 -0.265 0.000 1.062 1055 K CA -0.329 55.486 56.287 -0.788 0.000 0.918 1055 K CB 0.727 32.461 32.500 -1.276 0.000 1.055 1055 K HN 0.453 nan 8.250 nan 0.000 0.477 1056 K N 2.009 122.292 120.400 -0.196 0.000 2.401 1056 K HA 0.069 4.390 4.320 0.001 0.000 0.278 1056 K C 0.789 177.332 176.600 -0.095 0.000 1.018 1056 K CA 0.847 57.057 56.287 -0.129 0.000 0.981 1056 K CB 0.727 33.151 32.500 -0.126 0.000 0.933 1056 K HN 0.981 nan 8.250 nan 0.000 0.477 1057 G N 1.690 110.370 108.800 -0.199 0.000 2.234 1057 G HA2 -0.264 3.696 3.960 0.001 0.000 0.235 1057 G HA3 -0.264 3.696 3.960 0.001 0.000 0.235 1057 G C -0.543 173.924 174.900 -0.720 0.000 0.997 1057 G CA -0.197 44.658 45.100 -0.410 0.000 0.623 1057 G HN 0.552 nan 8.290 nan 0.000 0.514 1058 Y N -0.869 119.268 120.300 -0.272 0.000 2.598 1058 Y HA 0.728 5.278 4.550 0.001 0.000 0.340 1058 Y C 1.204 176.932 175.900 -0.286 0.000 1.038 1058 Y CA -0.923 57.017 58.100 -0.268 0.000 1.100 1058 Y CB 1.306 39.731 38.460 -0.057 0.000 1.281 1058 Y HN 0.057 nan 8.280 nan 0.000 0.488 1059 H N -0.572 118.629 119.070 0.220 0.000 2.622 1059 H HA 0.074 4.631 4.556 0.001 0.000 0.269 1059 H C -0.168 175.265 175.328 0.175 0.000 0.977 1059 H CA 0.087 56.222 56.048 0.145 0.000 1.179 1059 H CB 0.595 30.421 29.762 0.106 0.000 1.458 1059 H HN 0.675 nan 8.280 nan 0.000 0.531 1060 E N 1.522 121.927 120.200 0.342 0.000 2.344 1060 E HA 0.218 4.568 4.350 0.001 0.000 0.270 1060 E C -0.650 176.166 176.600 0.360 0.000 1.021 1060 E CA -0.171 56.427 56.400 0.330 0.000 0.887 1060 E CB 0.489 30.411 29.700 0.370 0.000 0.997 1060 E HN 0.194 nan 8.360 nan 0.000 0.429 1061 I N 5.450 126.178 120.570 0.263 0.000 2.410 1061 I HA 0.344 4.514 4.170 0.001 0.000 0.286 1061 I C -0.053 176.189 176.117 0.207 0.000 1.009 1061 I CA -0.619 60.827 61.300 0.242 0.000 1.111 1061 I CB 1.473 39.574 38.000 0.169 0.000 1.262 1061 I HN 0.420 nan 8.210 nan 0.000 0.443 1062 R N 4.139 124.789 120.500 0.250 0.000 2.598 1062 R HA 0.492 4.833 4.340 0.001 0.000 0.279 1062 R C -0.520 175.888 176.300 0.179 0.000 0.984 1062 R CA -0.812 55.387 56.100 0.165 0.000 0.999 1062 R CB 2.084 32.444 30.300 0.100 0.000 1.114 1062 R HN 0.527 nan 8.270 nan 0.000 0.493 1063 E N 2.532 122.814 120.200 0.137 0.000 2.166 1063 E HA 0.363 4.714 4.350 0.001 0.000 0.275 1063 E C -1.530 175.167 176.600 0.163 0.000 0.941 1063 E CA -0.626 55.862 56.400 0.146 0.000 0.784 1063 E CB 1.266 31.026 29.700 0.101 0.000 1.115 1063 E HN 0.359 nan 8.360 nan 0.000 0.399 1064 L N 4.154 125.512 121.223 0.225 0.000 2.408 1064 L HA 0.578 4.918 4.340 0.001 0.000 0.268 1064 L C -1.288 175.733 176.870 0.252 0.000 0.986 1064 L CA -0.576 54.419 54.840 0.257 0.000 0.820 1064 L CB 1.557 43.829 42.059 0.356 0.000 1.303 1064 L HN 0.562 nan 8.230 nan 0.000 0.411 1065 R N 4.133 124.718 120.500 0.142 0.000 2.445 1065 R HA 0.549 4.890 4.340 0.001 0.000 0.308 1065 R C -1.411 174.866 176.300 -0.038 0.000 0.961 1065 R CA -0.924 55.129 56.100 -0.079 0.000 0.862 1065 R CB 1.979 32.001 30.300 -0.462 0.000 1.144 1065 R HN 0.390 nan 8.270 nan 0.000 0.447 1066 L N 4.527 125.739 121.223 -0.018 0.000 2.264 1066 L HA 0.407 4.747 4.340 0.001 0.000 0.287 1066 L C -1.405 175.415 176.870 -0.084 0.000 1.039 1066 L CA -0.419 54.454 54.840 0.055 0.000 0.829 1066 L CB 0.293 42.430 42.059 0.129 0.000 1.211 1066 L HN 0.464 nan 8.230 nan 0.000 0.427 1067 F N 4.730 124.738 119.950 0.096 0.000 2.375 1067 F HA 0.296 4.824 4.527 0.001 0.000 0.362 1067 F C 0.548 176.601 175.800 0.421 0.000 1.129 1067 F CA -0.211 57.896 58.000 0.179 0.000 1.154 1067 F CB 0.248 39.150 39.000 -0.163 0.000 1.205 1067 F HN 0.514 nan 8.300 nan 0.000 0.513 1068 H N 4.665 123.983 119.070 0.414 0.000 2.623 1068 H HA 0.225 4.782 4.556 0.001 0.000 0.299 1068 H C -1.003 174.471 175.328 0.243 0.000 1.052 1068 H CA -1.011 55.163 56.048 0.210 0.000 1.231 1068 H CB 0.584 30.324 29.762 -0.037 0.000 1.389 1068 H HN 0.530 nan 8.280 nan 0.000 0.469 1069 F N 5.309 125.248 119.950 -0.018 0.000 2.466 1069 F HA 0.049 4.577 4.527 0.000 0.000 0.363 1069 F C 1.012 176.714 175.800 -0.163 0.000 1.109 1069 F CA 0.054 57.824 58.000 -0.384 0.000 1.161 1069 F CB 0.896 39.393 39.000 -0.838 0.000 1.117 1069 F HN 0.586 nan 8.300 nan 0.000 0.539 1070 T N -1.044 113.160 114.554 -0.584 0.000 3.054 1070 T HA 0.069 4.420 4.350 0.001 0.000 0.255 1070 T C 1.092 175.545 174.700 -0.411 0.000 1.035 1070 T CA 0.503 62.328 62.100 -0.459 0.000 0.941 1070 T CB -0.266 68.323 68.868 -0.466 0.000 1.026 1070 T HN 0.467 nan 8.240 nan 0.000 0.533 1071 S N -0.986 114.273 115.700 -0.735 0.000 2.578 1071 S HA 0.224 4.695 4.470 0.001 0.000 0.231 1071 S C 0.178 174.641 174.600 -0.228 0.000 0.994 1071 S CA -0.926 56.984 58.200 -0.483 0.000 0.956 1071 S CB -0.352 62.538 63.200 -0.517 0.000 0.870 1071 S HN 0.561 nan 8.310 nan 0.000 0.494 1072 W N 5.211 126.383 121.300 -0.212 0.000 2.308 1072 W HA 0.289 4.950 4.660 0.003 0.000 0.324 1072 W C -2.710 173.763 176.519 -0.076 0.000 1.387 1072 W CA -1.944 55.406 57.345 0.008 0.000 1.250 1072 W CB 0.438 29.969 29.460 0.118 0.000 1.257 1072 W HN 0.138 nan 8.180 nan 0.000 0.554 1073 P HA -0.019 nan 4.420 nan 0.000 0.272 1073 P C 0.436 177.807 177.300 0.117 0.000 1.230 1073 P CA 0.191 63.314 63.100 0.039 0.000 0.788 1073 P CB 0.989 32.657 31.700 -0.052 0.000 0.949 1074 D N -0.927 119.460 120.400 -0.023 0.000 2.178 1074 D HA -0.107 4.534 4.640 0.001 0.000 0.201 1074 D C 0.393 176.444 176.300 -0.415 0.000 0.980 1074 D CA 1.619 55.492 54.000 -0.213 0.000 0.842 1074 D CB -0.109 40.503 40.800 -0.314 0.000 0.948 1074 D HN 0.461 nan 8.370 nan 0.000 0.472 1075 H N -1.322 117.788 119.070 0.067 0.000 2.572 1075 H HA 0.518 5.075 4.556 0.001 0.000 0.359 1075 H C 1.145 176.504 175.328 0.051 0.000 1.134 1075 H CA -0.073 56.008 56.048 0.055 0.000 1.187 1075 H CB 1.668 31.444 29.762 0.024 0.000 1.597 1075 H HN 0.150 nan 8.280 nan 0.000 0.524 1076 G N 0.949 109.857 108.800 0.180 0.000 2.642 1076 G HA2 -0.177 3.783 3.960 0.001 0.000 0.231 1076 G HA3 -0.177 3.783 3.960 0.001 0.000 0.231 1076 G C -0.293 174.640 174.900 0.056 0.000 1.338 1076 G CA -0.178 44.975 45.100 0.089 0.000 0.883 1076 G HN 0.829 nan 8.290 nan 0.000 0.570 1077 V N -2.662 117.147 119.914 -0.175 0.000 2.975 1077 V HA 0.856 4.977 4.120 0.001 0.000 0.318 1077 V C -2.174 173.397 176.094 -0.871 0.000 1.077 1077 V CA -1.959 59.960 62.300 -0.635 0.000 1.000 1077 V CB 1.589 33.041 31.823 -0.618 0.000 1.066 1077 V HN 0.793 nan 8.190 nan 0.000 0.452 1078 P HA 0.135 nan 4.420 nan 0.000 0.266 1078 P C 0.740 177.750 177.300 -0.484 0.000 1.195 1078 P CA 0.058 62.607 63.100 -0.918 0.000 0.768 1078 P CB 0.226 31.296 31.700 -1.051 0.000 0.838 1079 C N 1.386 120.558 119.300 -0.213 0.000 2.576 1079 C HA 0.282 4.743 4.460 0.001 0.000 0.267 1079 C C 0.433 175.515 174.990 0.155 0.000 1.364 1079 C CA -0.463 58.554 59.018 -0.002 0.000 1.723 1079 C CB -2.146 25.631 27.740 0.061 0.000 1.778 1079 C HN 0.600 nan 8.230 nan 0.000 0.572 1080 Y N -3.501 116.818 120.300 0.032 0.000 2.571 1080 Y HA 0.748 5.298 4.550 0.000 0.000 0.341 1080 Y C 0.434 176.431 175.900 0.161 0.000 1.076 1080 Y CA -0.675 57.474 58.100 0.082 0.000 1.029 1080 Y CB 0.966 39.456 38.460 0.050 0.000 1.308 1080 Y HN -0.121 nan 8.280 nan 0.000 0.461 1081 A N 0.846 123.751 122.820 0.141 0.000 2.267 1081 A HA 0.126 4.447 4.320 0.001 0.000 0.213 1081 A C 1.370 179.018 177.584 0.107 0.000 1.192 1081 A CA 0.884 52.964 52.037 0.072 0.000 0.851 1081 A CB -0.874 18.074 19.000 -0.086 0.000 0.881 1081 A HN 0.900 nan 8.150 nan 0.000 0.494 1082 T N -0.046 114.676 114.554 0.279 0.000 2.788 1082 T HA -0.071 4.280 4.350 0.001 0.000 0.268 1082 T C 1.990 176.888 174.700 0.329 0.000 1.044 1082 T CA 1.484 63.760 62.100 0.294 0.000 1.139 1082 T CB -0.443 68.621 68.868 0.327 0.000 0.867 1082 T HN 0.501 nan 8.240 nan 0.000 0.454 1083 G N 1.476 110.530 108.800 0.423 0.000 2.421 1083 G HA2 -0.130 3.830 3.960 0.001 0.000 0.216 1083 G HA3 -0.130 3.830 3.960 0.001 0.000 0.216 1083 G C 1.499 176.710 174.900 0.519 0.000 1.171 1083 G CA 0.634 46.033 45.100 0.499 0.000 0.775 1083 G HN 0.398 nan 8.290 nan 0.000 0.543 1084 L N 0.526 121.932 121.223 0.305 0.000 2.046 1084 L HA 0.110 4.450 4.340 0.001 0.000 0.208 1084 L C 2.727 179.674 176.870 0.129 0.000 1.077 1084 L CA 1.278 56.134 54.840 0.026 0.000 0.747 1084 L CB -0.401 41.560 42.059 -0.164 0.000 0.896 1084 L HN 0.209 nan 8.230 nan 0.000 0.432 1085 L N -1.014 120.275 121.223 0.110 0.000 2.046 1085 L HA -0.131 4.210 4.340 0.001 0.000 0.208 1085 L C 2.527 179.470 176.870 0.121 0.000 1.077 1085 L CA 1.223 56.105 54.840 0.071 0.000 0.747 1085 L CB -1.444 40.641 42.059 0.043 0.000 0.896 1085 L HN 0.446 nan 8.230 nan 0.000 0.432 1086 G N -0.185 108.745 108.800 0.216 0.000 2.440 1086 G HA2 -0.342 3.619 3.960 0.001 0.000 0.218 1086 G HA3 -0.342 3.619 3.960 0.001 0.000 0.218 1086 G C 1.493 176.505 174.900 0.188 0.000 1.154 1086 G CA 0.729 45.982 45.100 0.255 0.000 0.767 1086 G HN 0.311 nan 8.290 nan 0.000 0.552 1087 F N 1.307 121.223 119.950 -0.057 0.000 2.102 1087 F HA -0.109 4.419 4.527 0.001 0.000 0.298 1087 F C 2.711 178.431 175.800 -0.134 0.000 1.105 1087 F CA 1.601 59.382 58.000 -0.365 0.000 1.239 1087 F CB -0.369 38.476 39.000 -0.258 0.000 0.991 1087 F HN 0.006 nan 8.300 nan 0.000 0.474 1088 V N 1.221 121.167 119.914 0.053 0.000 2.332 1088 V HA -0.340 3.780 4.120 0.001 0.000 0.248 1088 V C 2.607 178.620 176.094 -0.134 0.000 1.055 1088 V CA 2.351 64.612 62.300 -0.065 0.000 1.038 1088 V CB -0.871 30.873 31.823 -0.130 0.000 0.651 1088 V HN 0.369 nan 8.190 nan 0.000 0.450 1089 R N -0.369 120.092 120.500 -0.066 0.000 2.091 1089 R HA -0.211 4.130 4.340 0.001 0.000 0.238 1089 R C 2.417 178.683 176.300 -0.057 0.000 1.136 1089 R CA 1.735 57.811 56.100 -0.039 0.000 0.959 1089 R CB -0.223 30.090 30.300 0.021 0.000 0.856 1089 R HN 0.539 nan 8.270 nan 0.000 0.437 1090 Q N -0.087 119.663 119.800 -0.083 0.000 2.096 1090 Q HA -0.145 4.195 4.340 0.001 0.000 0.204 1090 Q C 2.247 178.139 176.000 -0.180 0.000 0.982 1090 Q CA 1.802 57.584 55.803 -0.035 0.000 0.850 1090 Q CB -0.184 28.577 28.738 0.037 0.000 0.901 1090 Q HN 0.297 nan 8.270 nan 0.000 0.422 1091 V N 1.423 121.002 119.914 -0.558 0.000 2.307 1091 V HA -0.245 3.875 4.120 0.001 0.000 0.245 1091 V C 2.276 178.195 176.094 -0.292 0.000 1.045 1091 V CA 1.746 63.551 62.300 -0.826 0.000 1.024 1091 V CB -0.491 30.837 31.823 -0.825 0.000 0.651 1091 V HN 0.316 nan 8.190 nan 0.000 0.449 1092 K N -0.561 119.746 120.400 -0.156 0.000 2.032 1092 K HA -0.155 4.165 4.320 0.001 0.000 0.209 1092 K C 2.236 178.824 176.600 -0.020 0.000 1.048 1092 K CA 1.884 58.140 56.287 -0.051 0.000 0.927 1092 K CB -0.496 31.982 32.500 -0.037 0.000 0.712 1092 K HN 0.431 nan 8.250 nan 0.000 0.441 1093 F N 0.873 120.816 119.950 -0.010 0.000 2.171 1093 F HA -0.027 4.500 4.527 0.001 0.000 0.300 1093 F C 2.249 178.082 175.800 0.054 0.000 1.090 1093 F CA 0.957 58.974 58.000 0.028 0.000 1.293 1093 F CB -0.497 38.531 39.000 0.047 0.000 1.013 1093 F HN 0.070 nan 8.300 nan 0.000 0.486 1094 L N -1.289 119.985 121.223 0.084 0.000 2.425 1094 L HA 0.149 4.489 4.340 0.001 0.000 0.215 1094 L C 0.759 177.723 176.870 0.157 0.000 1.065 1094 L CA 0.081 55.017 54.840 0.161 0.000 0.842 1094 L CB -0.471 41.777 42.059 0.315 0.000 1.033 1094 L HN 0.093 nan 8.230 nan 0.000 0.474 1095 N N 1.891 120.657 118.700 0.110 0.000 2.411 1095 N HA 0.034 4.774 4.740 0.001 0.000 0.261 1095 N C -2.454 173.092 175.510 0.060 0.000 1.248 1095 N CA -0.925 52.180 53.050 0.092 0.000 0.885 1095 N CB 0.593 39.090 38.487 0.017 0.000 1.062 1095 N HN -0.119 nan 8.380 nan 0.000 0.471 1096 P HA 0.174 nan 4.420 nan 0.000 0.282 1096 P C -2.142 175.167 177.300 0.015 0.000 1.274 1096 P CA -1.354 61.766 63.100 0.033 0.000 0.770 1096 P CB 0.942 32.660 31.700 0.030 0.000 0.867 1097 P HA -0.084 nan 4.420 nan 0.000 0.223 1097 P C 0.707 178.004 177.300 -0.005 0.000 1.151 1097 P CA 1.212 64.317 63.100 0.009 0.000 0.787 1097 P CB 0.262 31.962 31.700 -0.000 0.000 0.788 1098 E N -0.418 119.775 120.200 -0.011 0.000 2.511 1098 E HA 0.151 4.501 4.350 0.001 0.000 0.196 1098 E C 1.040 177.621 176.600 -0.032 0.000 1.066 1098 E CA -0.227 56.161 56.400 -0.020 0.000 0.871 1098 E CB -0.058 29.631 29.700 -0.018 0.000 0.863 1098 E HN 0.245 nan 8.360 nan 0.000 0.520 1099 A N 0.848 123.649 122.820 -0.031 0.000 2.249 1099 A HA 0.584 4.904 4.320 0.001 0.000 0.281 1099 A C 0.870 178.417 177.584 -0.062 0.000 1.127 1099 A CA -0.033 51.975 52.037 -0.048 0.000 0.833 1099 A CB 0.136 19.117 19.000 -0.033 0.000 1.140 1099 A HN 0.209 nan 8.150 nan 0.000 0.502 1100 G N -1.214 107.541 108.800 -0.075 0.000 2.516 1100 G HA2 0.500 4.461 3.960 0.001 0.000 0.276 1100 G HA3 0.500 4.461 3.960 0.001 0.000 0.276 1100 G C -2.640 172.205 174.900 -0.091 0.000 1.390 1100 G CA -1.089 43.966 45.100 -0.075 0.000 1.050 1100 G HN 0.551 nan 8.290 nan 0.000 0.519 1101 P HA 0.162 nan 4.420 nan 0.000 0.269 1101 P C -0.217 177.016 177.300 -0.112 0.000 1.209 1101 P CA -0.006 63.029 63.100 -0.108 0.000 0.776 1101 P CB 0.637 32.352 31.700 0.027 0.000 0.876 1102 I N 2.195 122.661 120.570 -0.173 0.000 2.436 1102 I HA 0.038 4.209 4.170 0.001 0.000 0.289 1102 I C 0.220 176.357 176.117 0.033 0.000 1.083 1102 I CA -0.356 60.904 61.300 -0.067 0.000 1.372 1102 I CB 0.460 38.425 38.000 -0.058 0.000 1.408 1102 I HN 0.002 nan 8.210 nan 0.000 0.516 1103 V N 8.209 128.126 119.914 0.006 0.000 2.455 1103 V HA 0.182 4.303 4.120 0.001 0.000 0.273 1103 V C 0.203 176.323 176.094 0.044 0.000 1.045 1103 V CA -0.317 61.986 62.300 0.005 0.000 0.976 1103 V CB 1.285 33.061 31.823 -0.079 0.000 0.993 1103 V HN 0.392 nan 8.190 nan 0.000 0.475 1104 V N 5.786 125.724 119.914 0.041 0.000 2.540 1104 V HA 0.647 4.768 4.120 0.001 0.000 0.302 1104 V C -0.498 175.619 176.094 0.039 0.000 1.035 1104 V CA -0.643 61.636 62.300 -0.035 0.000 0.873 1104 V CB 1.639 33.416 31.823 -0.077 0.000 0.992 1104 V HN 1.167 nan 8.190 nan 0.000 0.428 1105 H N 2.054 121.081 119.070 -0.071 0.000 3.016 1105 H HA 0.839 5.396 4.556 0.001 0.000 0.362 1105 H C -0.181 175.097 175.328 -0.085 0.000 1.233 1105 H CA -0.209 55.794 56.048 -0.076 0.000 1.124 1105 H CB 1.507 31.218 29.762 -0.084 0.000 1.850 1105 H HN 0.765 nan 8.280 nan 0.000 0.549 1106 C N 0.069 119.386 119.300 0.028 0.000 3.890 1106 C HA 0.653 5.114 4.460 0.001 0.000 0.125 1106 C C 1.792 176.837 174.990 0.092 0.000 2.769 1106 C CA 0.414 59.407 59.018 -0.042 0.000 1.792 1106 C CB 0.912 28.551 27.740 -0.168 0.000 3.410 1106 C HN 0.818 nan 8.230 nan 0.000 0.429 1107 S N 0.426 116.123 115.700 -0.005 0.000 2.346 1107 S HA 0.278 4.748 4.470 0.001 0.000 0.204 1107 S C 2.003 176.602 174.600 -0.003 0.000 1.008 1107 S CA 1.205 59.405 58.200 0.000 0.000 0.925 1107 S CB -0.861 62.319 63.200 -0.034 0.000 0.903 1107 S HN 1.103 nan 8.310 nan 0.000 0.537 1108 A N -0.199 122.622 122.820 0.001 0.000 2.067 1108 A HA 0.415 4.736 4.320 0.001 0.000 0.217 1108 A C 1.627 179.218 177.584 0.010 0.000 1.156 1108 A CA 1.278 53.339 52.037 0.039 0.000 0.683 1108 A CB -1.034 18.046 19.000 0.134 0.000 0.808 1108 A HN 1.527 nan 8.150 nan 0.000 0.455 1109 G N -2.804 105.994 108.800 -0.003 0.000 2.130 1109 G HA2 0.093 4.054 3.960 0.001 0.000 0.216 1109 G HA3 0.093 4.054 3.960 0.001 0.000 0.216 1109 G C 0.689 175.580 174.900 -0.014 0.000 0.999 1109 G CA 0.924 46.017 45.100 -0.012 0.000 0.686 1109 G HN 1.427 nan 8.290 nan 0.000 0.515 1110 A N -1.104 121.714 122.820 -0.004 0.000 1.989 1110 A HA 0.728 5.049 4.320 0.001 0.000 0.201 1110 A C 2.252 179.846 177.584 0.015 0.000 1.720 1110 A CA 1.490 53.536 52.037 0.015 0.000 0.956 1110 A CB -0.617 18.411 19.000 0.047 0.000 1.094 1110 A HN 1.442 nan 8.150 nan 0.000 0.561 1111 G N 0.120 108.915 108.800 -0.009 0.000 2.551 1111 G HA2 -0.058 3.903 3.960 0.001 0.000 0.214 1111 G HA3 -0.058 3.903 3.960 0.001 0.000 0.214 1111 G C 1.581 176.441 174.900 -0.067 0.000 1.250 1111 G CA 0.749 45.845 45.100 -0.007 0.000 0.825 1111 G HN 0.417 nan 8.290 nan 0.000 0.549 1112 R N -0.162 120.183 120.500 -0.258 0.000 2.096 1112 R HA -0.015 4.326 4.340 0.001 0.000 0.235 1112 R C 2.826 179.025 176.300 -0.168 0.000 1.127 1112 R CA 1.565 57.394 56.100 -0.451 0.000 0.968 1112 R CB -0.760 28.990 30.300 -0.916 0.000 0.861 1112 R HN 0.277 nan 8.270 nan 0.000 0.440 1113 T N 0.158 114.640 114.554 -0.120 0.000 2.665 1113 T HA -0.169 4.182 4.350 0.001 0.000 0.268 1113 T C 1.918 176.629 174.700 0.019 0.000 1.035 1113 T CA 1.717 63.793 62.100 -0.040 0.000 1.151 1113 T CB -0.561 68.282 68.868 -0.042 0.000 0.862 1113 T HN 0.580 nan 8.240 nan 0.000 0.438 1114 G N 0.008 108.819 108.800 0.019 0.000 2.408 1114 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 1114 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 1114 G C 1.923 176.866 174.900 0.071 0.000 1.150 1114 G CA 1.018 46.145 45.100 0.044 0.000 0.776 1114 G HN 0.547 nan 8.290 nan 0.000 0.542 1115 C N -0.166 119.206 119.300 0.121 0.000 2.413 1115 C HA -0.017 4.444 4.460 0.001 0.000 0.276 1115 C C 2.412 177.473 174.990 0.120 0.000 1.236 1115 C CA 0.751 59.880 59.018 0.186 0.000 1.735 1115 C CB -1.252 26.723 27.740 0.391 0.000 2.031 1115 C HN 0.472 nan 8.230 nan 0.000 0.474 1116 F N 1.665 121.624 119.950 0.015 0.000 2.069 1116 F HA -0.162 4.365 4.527 0.001 0.000 0.298 1116 F C 2.139 177.879 175.800 -0.100 0.000 1.113 1116 F CA 1.807 59.794 58.000 -0.022 0.000 1.214 1116 F CB -0.426 38.558 39.000 -0.027 0.000 0.978 1116 F HN 0.159 nan 8.300 nan 0.000 0.474 1117 I N 0.223 120.742 120.570 -0.084 0.000 2.179 1117 I HA -0.318 3.853 4.170 0.001 0.000 0.242 1117 I C 2.711 178.690 176.117 -0.229 0.000 1.088 1117 I CA 1.223 62.314 61.300 -0.348 0.000 1.357 1117 I CB -1.016 36.722 38.000 -0.437 0.000 1.051 1117 I HN 0.273 nan 8.210 nan 0.000 0.409 1118 A N 1.065 123.809 122.820 -0.126 0.000 1.877 1118 A HA -0.181 4.140 4.320 0.001 0.000 0.216 1118 A C 2.301 179.794 177.584 -0.152 0.000 1.186 1118 A CA 1.599 53.582 52.037 -0.090 0.000 0.620 1118 A CB -0.825 18.156 19.000 -0.032 0.000 0.822 1118 A HN 0.374 nan 8.150 nan 0.000 0.443 1119 I N -0.499 119.949 120.570 -0.204 0.000 2.142 1119 I HA -0.238 3.932 4.170 0.001 0.000 0.240 1119 I C 2.327 178.281 176.117 -0.272 0.000 1.078 1119 I CA 1.824 62.974 61.300 -0.250 0.000 1.343 1119 I CB -0.427 37.414 38.000 -0.265 0.000 1.046 1119 I HN 0.351 nan 8.210 nan 0.000 0.405 1120 D N 0.471 120.647 120.400 -0.373 0.000 2.116 1120 D HA -0.191 4.450 4.640 0.001 0.000 0.193 1120 D C 2.082 178.304 176.300 -0.131 0.000 0.998 1120 D CA 1.868 55.690 54.000 -0.298 0.000 0.836 1120 D CB 0.033 40.611 40.800 -0.370 0.000 0.951 1120 D HN 0.180 nan 8.370 nan 0.000 0.449 1121 T N -0.185 114.324 114.554 -0.075 0.000 2.777 1121 T HA -0.088 4.263 4.350 0.001 0.000 0.266 1121 T C 1.815 176.420 174.700 -0.158 0.000 1.040 1121 T CA 0.936 63.022 62.100 -0.022 0.000 1.141 1121 T CB -0.082 68.825 68.868 0.065 0.000 0.868 1121 T HN 0.143 nan 8.240 nan 0.000 0.444 1122 M N 0.829 120.330 119.600 -0.166 0.000 2.254 1122 M HA 0.130 4.611 4.480 0.001 0.000 0.265 1122 M C 2.228 178.384 176.300 -0.241 0.000 1.066 1122 M CA 1.032 56.210 55.300 -0.203 0.000 1.123 1122 M CB -1.258 31.233 32.600 -0.180 0.000 1.388 1122 M HN 0.259 nan 8.290 nan 0.000 0.425 1123 L N -0.170 120.923 121.223 -0.216 0.000 2.042 1123 L HA -0.254 4.087 4.340 0.001 0.000 0.210 1123 L C 2.032 178.760 176.870 -0.236 0.000 1.076 1123 L CA 1.125 55.848 54.840 -0.195 0.000 0.749 1123 L CB -0.856 41.108 42.059 -0.159 0.000 0.893 1123 L HN 0.239 nan 8.230 nan 0.000 0.432 1124 D N -0.322 119.900 120.400 -0.297 0.000 2.117 1124 D HA -0.231 4.410 4.640 0.001 0.000 0.197 1124 D C 2.140 177.954 176.300 -0.811 0.000 0.987 1124 D CA 1.288 55.039 54.000 -0.415 0.000 0.829 1124 D CB -0.113 40.449 40.800 -0.397 0.000 0.961 1124 D HN 0.261 nan 8.370 nan 0.000 0.460 1125 M N 0.444 119.427 119.600 -1.027 0.000 2.117 1125 M HA -0.157 4.324 4.480 0.001 0.000 0.262 1125 M C 2.022 178.078 176.300 -0.407 0.000 1.065 1125 M CA 1.647 56.375 55.300 -0.953 0.000 1.114 1125 M CB 0.074 32.351 32.600 -0.538 0.000 1.361 1125 M HN 0.010 nan 8.290 nan 0.000 0.408 1126 A N 0.205 122.850 122.820 -0.291 0.000 1.883 1126 A HA -0.272 4.049 4.320 0.001 0.000 0.217 1126 A C 1.980 179.481 177.584 -0.139 0.000 1.186 1126 A CA 2.181 54.116 52.037 -0.171 0.000 0.624 1126 A CB -1.088 17.826 19.000 -0.142 0.000 0.822 1126 A HN 0.728 nan 8.150 nan 0.000 0.444 1127 E N -0.294 119.814 120.200 -0.154 0.000 2.085 1127 E HA -0.220 4.131 4.350 0.001 0.000 0.194 1127 E C 1.719 178.282 176.600 -0.061 0.000 0.994 1127 E CA 1.492 57.837 56.400 -0.091 0.000 0.801 1127 E CB -0.170 29.485 29.700 -0.075 0.000 0.743 1127 E HN 0.666 nan 8.360 nan 0.000 0.453 1128 N N -0.191 118.458 118.700 -0.084 0.000 2.336 1128 N HA -0.054 4.687 4.740 0.001 0.000 0.177 1128 N C 1.164 176.682 175.510 0.014 0.000 1.018 1128 N CA 0.943 53.998 53.050 0.008 0.000 0.878 1128 N CB 0.215 38.769 38.487 0.111 0.000 0.997 1128 N HN 0.299 nan 8.380 nan 0.000 0.433 1129 E N -0.527 119.659 120.200 -0.023 0.000 2.465 1129 E HA 0.173 4.524 4.350 0.001 0.000 0.209 1129 E C 0.588 177.175 176.600 -0.021 0.000 0.951 1129 E CA 0.105 56.504 56.400 -0.002 0.000 0.997 1129 E CB 0.791 30.501 29.700 0.017 0.000 1.025 1129 E HN 0.262 nan 8.360 nan 0.000 0.500 1130 G N 2.049 110.823 108.800 -0.043 0.000 2.153 1130 G HA2 -0.280 3.681 3.960 0.001 0.000 0.252 1130 G HA3 -0.280 3.681 3.960 0.001 0.000 0.252 1130 G C 0.255 175.131 174.900 -0.040 0.000 0.994 1130 G CA 0.651 45.727 45.100 -0.039 0.000 0.698 1130 G HN 0.380 nan 8.290 nan 0.000 0.521 1131 V N -3.341 116.543 119.914 -0.051 0.000 3.130 1131 V HA 0.949 5.070 4.120 0.001 0.000 0.310 1131 V C 0.104 176.156 176.094 -0.070 0.000 1.158 1131 V CA -0.501 61.770 62.300 -0.049 0.000 1.029 1131 V CB 2.252 34.056 31.823 -0.031 0.000 1.057 1131 V HN 1.656 nan 8.190 nan 0.000 0.436 1132 V N -0.981 118.892 119.914 -0.067 0.000 2.962 1132 V HA 0.862 4.982 4.120 0.001 0.000 0.313 1132 V C -1.229 174.839 176.094 -0.045 0.000 1.099 1132 V CA -0.276 61.978 62.300 -0.077 0.000 0.971 1132 V CB 1.981 33.743 31.823 -0.101 0.000 1.028 1132 V HN 1.085 nan 8.190 nan 0.000 0.430 1133 D N 1.917 122.305 120.400 -0.020 0.000 2.405 1133 D HA 0.462 5.103 4.640 0.001 0.000 0.264 1133 D C 0.613 176.949 176.300 0.060 0.000 1.240 1133 D CA -0.302 53.720 54.000 0.037 0.000 0.893 1133 D CB 1.032 41.868 40.800 0.060 0.000 1.198 1133 D HN 0.561 nan 8.370 nan 0.000 0.514 1134 I N 1.325 121.926 120.570 0.050 0.000 2.286 1134 I HA -0.112 4.059 4.170 0.001 0.000 0.245 1134 I C 2.019 178.271 176.117 0.223 0.000 1.104 1134 I CA 0.501 61.809 61.300 0.014 0.000 1.397 1134 I CB -0.172 37.656 38.000 -0.286 0.000 1.072 1134 I HN 0.281 nan 8.210 nan 0.000 0.417 1135 F N 2.346 122.442 119.950 0.243 0.000 2.069 1135 F HA -0.261 4.267 4.527 0.001 0.000 0.298 1135 F C 2.363 178.279 175.800 0.192 0.000 1.113 1135 F CA 1.836 60.035 58.000 0.332 0.000 1.214 1135 F CB -0.451 38.727 39.000 0.297 0.000 0.978 1135 F HN 0.061 nan 8.300 nan 0.000 0.474 1136 N N -0.107 118.644 118.700 0.085 0.000 2.244 1136 N HA -0.205 4.536 4.740 0.001 0.000 0.183 1136 N C 2.204 177.683 175.510 -0.051 0.000 1.016 1136 N CA 1.278 54.292 53.050 -0.060 0.000 0.866 1136 N CB -1.100 37.432 38.487 0.075 0.000 0.980 1136 N HN 0.461 nan 8.380 nan 0.000 0.430 1137 C N 0.764 120.072 119.300 0.013 0.000 2.393 1137 C HA -0.081 4.379 4.460 0.001 0.000 0.276 1137 C C 2.746 177.742 174.990 0.010 0.000 1.215 1137 C CA 0.743 59.773 59.018 0.021 0.000 1.743 1137 C CB -0.966 26.789 27.740 0.025 0.000 2.044 1137 C HN 0.208 nan 8.230 nan 0.000 0.464 1138 V N 1.041 120.970 119.914 0.025 0.000 2.427 1138 V HA -0.169 3.951 4.120 0.001 0.000 0.248 1138 V C 2.748 178.808 176.094 -0.057 0.000 1.051 1138 V CA 2.247 64.575 62.300 0.045 0.000 1.048 1138 V CB -0.963 30.985 31.823 0.208 0.000 0.666 1138 V HN 0.559 nan 8.190 nan 0.000 0.456 1139 R N 0.189 120.565 120.500 -0.206 0.000 2.083 1139 R HA -0.213 4.127 4.340 0.001 0.000 0.237 1139 R C 2.323 178.567 176.300 -0.093 0.000 1.137 1139 R CA 2.103 58.059 56.100 -0.241 0.000 0.951 1139 R CB -0.176 29.864 30.300 -0.434 0.000 0.851 1139 R HN 0.626 nan 8.270 nan 0.000 0.434 1140 E N 0.262 120.429 120.200 -0.055 0.000 2.106 1140 E HA -0.174 4.177 4.350 0.001 0.000 0.192 1140 E C 2.105 178.735 176.600 0.050 0.000 0.984 1140 E CA 1.150 57.554 56.400 0.006 0.000 0.806 1140 E CB -0.054 29.657 29.700 0.017 0.000 0.750 1140 E HN 0.355 nan 8.360 nan 0.000 0.458 1141 L N 0.601 121.853 121.223 0.050 0.000 2.046 1141 L HA -0.187 4.153 4.340 0.001 0.000 0.208 1141 L C 2.513 179.442 176.870 0.097 0.000 1.077 1141 L CA 1.211 56.097 54.840 0.076 0.000 0.747 1141 L CB -0.374 41.721 42.059 0.061 0.000 0.896 1141 L HN 0.080 nan 8.230 nan 0.000 0.432 1142 R N -0.164 120.383 120.500 0.077 0.000 2.189 1142 R HA -0.071 4.269 4.340 0.001 0.000 0.223 1142 R C 2.328 178.746 176.300 0.197 0.000 1.092 1142 R CA 0.976 57.143 56.100 0.112 0.000 0.989 1142 R CB -0.329 30.003 30.300 0.054 0.000 0.876 1142 R HN 0.340 nan 8.270 nan 0.000 0.457 1143 A N 1.079 123.989 122.820 0.149 0.000 1.972 1143 A HA -0.196 4.124 4.320 0.001 0.000 0.219 1143 A C 1.841 179.639 177.584 0.356 0.000 1.169 1143 A CA 1.212 53.351 52.037 0.170 0.000 0.635 1143 A CB -0.093 18.960 19.000 0.089 0.000 0.810 1143 A HN 0.340 nan 8.150 nan 0.000 0.446 1144 Q N -2.135 117.857 119.800 0.321 0.000 2.373 1144 Q HA 0.223 4.564 4.340 0.001 0.000 0.210 1144 Q C 0.826 176.984 176.000 0.264 0.000 0.913 1144 Q CA 0.278 56.258 55.803 0.294 0.000 0.911 1144 Q CB 0.534 29.388 28.738 0.194 0.000 1.040 1144 Q HN 0.517 nan 8.270 nan 0.000 0.521 1145 R N 0.398 121.018 120.500 0.200 0.000 2.566 1145 R HA 0.311 4.652 4.340 0.001 0.000 0.271 1145 R C -1.411 174.873 176.300 -0.028 0.000 1.071 1145 R CA -0.456 55.626 56.100 -0.030 0.000 0.915 1145 R CB 2.071 32.343 30.300 -0.046 0.000 1.228 1145 R HN -0.006 nan 8.270 nan 0.000 0.449 1146 V N 5.263 125.027 119.914 -0.251 0.000 2.694 1146 V HA 0.003 4.123 4.120 0.001 0.000 0.306 1146 V C -0.055 176.067 176.094 0.047 0.000 1.054 1146 V CA 0.904 63.197 62.300 -0.013 0.000 1.161 1146 V CB 0.116 31.959 31.823 0.034 0.000 0.916 1146 V HN 1.081 nan 8.190 nan 0.000 0.490 1147 N N 2.816 121.570 118.700 0.090 0.000 2.714 1147 N HA -0.207 4.534 4.740 0.001 0.000 0.250 1147 N C -0.206 175.361 175.510 0.096 0.000 1.117 1147 N CA 1.125 54.231 53.050 0.093 0.000 0.719 1147 N CB -1.532 37.020 38.487 0.109 0.000 1.081 1147 N HN 0.672 nan 8.380 nan 0.000 0.557 1148 L N 0.668 121.939 121.223 0.081 0.000 2.540 1148 L HA 0.017 4.357 4.340 0.001 0.000 0.276 1148 L C 0.781 177.728 176.870 0.128 0.000 1.212 1148 L CA 0.103 54.992 54.840 0.082 0.000 0.893 1148 L CB 0.410 42.506 42.059 0.063 0.000 1.138 1148 L HN 0.097 nan 8.230 nan 0.000 0.491 1149 V N 3.207 123.209 119.914 0.148 0.000 4.394 1149 V HA -0.253 3.868 4.120 0.001 0.000 0.413 1149 V C 0.821 177.083 176.094 0.280 0.000 0.674 1149 V CA 0.978 63.414 62.300 0.228 0.000 1.706 1149 V CB -1.204 30.803 31.823 0.307 0.000 2.080 1149 V HN 1.062 nan 8.190 nan 0.000 0.482 1150 Q N 1.463 121.394 119.800 0.218 0.000 2.384 1150 Q HA 0.129 4.469 4.340 0.001 0.000 0.207 1150 Q C 0.948 177.098 176.000 0.250 0.000 0.904 1150 Q CA 1.155 57.089 55.803 0.218 0.000 0.933 1150 Q CB 0.714 29.535 28.738 0.138 0.000 1.077 1150 Q HN 1.070 nan 8.270 nan 0.000 0.522 1151 T N -4.237 110.412 114.554 0.159 0.000 2.901 1151 T HA 0.236 4.587 4.350 0.001 0.000 0.293 1151 T C 0.484 174.901 174.700 -0.472 0.000 1.084 1151 T CA -0.805 61.277 62.100 -0.031 0.000 1.008 1151 T CB 1.591 70.459 68.868 -0.001 0.000 1.170 1151 T HN 0.120 nan 8.240 nan 0.000 0.509 1152 E N 0.303 120.028 120.200 -0.791 0.000 2.077 1152 E HA -0.221 4.130 4.350 0.001 0.000 0.193 1152 E C 1.707 178.096 176.600 -0.351 0.000 0.989 1152 E CA 1.485 57.312 56.400 -0.954 0.000 0.800 1152 E CB -0.011 29.373 29.700 -0.526 0.000 0.746 1152 E HN 0.849 nan 8.360 nan 0.000 0.452 1153 E N 0.187 120.276 120.200 -0.185 0.000 2.085 1153 E HA -0.263 4.088 4.350 0.001 0.000 0.194 1153 E C 2.154 178.764 176.600 0.016 0.000 0.994 1153 E CA 1.386 57.741 56.400 -0.074 0.000 0.801 1153 E CB 0.047 29.730 29.700 -0.029 0.000 0.743 1153 E HN 0.337 nan 8.360 nan 0.000 0.453 1154 Q N -0.763 119.081 119.800 0.073 0.000 2.084 1154 Q HA -0.217 4.124 4.340 0.001 0.000 0.202 1154 Q C 1.963 178.112 176.000 0.248 0.000 0.978 1154 Q CA 1.695 57.633 55.803 0.226 0.000 0.844 1154 Q CB -0.282 28.603 28.738 0.245 0.000 0.898 1154 Q HN 0.400 nan 8.270 nan 0.000 0.426 1155 Y N 0.574 120.889 120.300 0.025 0.000 2.165 1155 Y HA -0.252 4.299 4.550 0.001 0.000 0.286 1155 Y C 2.017 177.949 175.900 0.053 0.000 1.155 1155 Y CA 1.254 59.421 58.100 0.111 0.000 1.164 1155 Y CB -0.138 38.411 38.460 0.148 0.000 0.978 1155 Y HN -0.132 nan 8.280 nan 0.000 0.513 1156 V N -0.335 119.468 119.914 -0.186 0.000 2.358 1156 V HA -0.272 3.849 4.120 0.001 0.000 0.246 1156 V C 2.144 178.121 176.094 -0.195 0.000 1.047 1156 V CA 1.858 63.816 62.300 -0.571 0.000 1.035 1156 V CB -1.082 30.318 31.823 -0.706 0.000 0.658 1156 V HN 0.475 nan 8.190 nan 0.000 0.452 1157 F N 0.965 120.821 119.950 -0.158 0.000 2.126 1157 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 1157 F C 2.215 177.970 175.800 -0.076 0.000 1.096 1157 F CA 1.664 59.600 58.000 -0.108 0.000 1.255 1157 F CB -0.431 38.513 39.000 -0.093 0.000 0.997 1157 F HN -0.032 nan 8.300 nan 0.000 0.479 1158 V N 0.183 119.995 119.914 -0.170 0.000 2.332 1158 V HA -0.362 3.759 4.120 0.001 0.000 0.248 1158 V C 2.312 178.204 176.094 -0.337 0.000 1.055 1158 V CA 2.504 64.635 62.300 -0.281 0.000 1.038 1158 V CB -0.996 30.739 31.823 -0.146 0.000 0.651 1158 V HN 0.385 nan 8.190 nan 0.000 0.450 1159 H N -0.043 118.857 119.070 -0.285 0.000 2.293 1159 H HA -0.144 4.413 4.556 0.002 0.000 0.300 1159 H C 2.274 177.505 175.328 -0.163 0.000 1.082 1159 H CA 1.898 57.852 56.048 -0.156 0.000 1.308 1159 H CB -0.356 29.399 29.762 -0.013 0.000 1.375 1159 H HN 0.381 nan 8.280 nan 0.000 0.495 1160 D N 0.090 120.440 120.400 -0.083 0.000 2.123 1160 D HA -0.155 4.486 4.640 0.001 0.000 0.196 1160 D C 2.266 178.430 176.300 -0.227 0.000 0.992 1160 D CA 1.338 55.265 54.000 -0.122 0.000 0.833 1160 D CB -0.475 40.257 40.800 -0.113 0.000 0.954 1160 D HN 0.438 nan 8.370 nan 0.000 0.455 1161 A N 0.627 123.168 122.820 -0.464 0.000 1.877 1161 A HA -0.133 4.187 4.320 0.001 0.000 0.216 1161 A C 2.420 179.847 177.584 -0.261 0.000 1.186 1161 A CA 0.953 52.718 52.037 -0.453 0.000 0.620 1161 A CB -0.721 17.836 19.000 -0.739 0.000 0.822 1161 A HN 0.196 nan 8.150 nan 0.000 0.443 1162 I N -0.800 119.620 120.570 -0.249 0.000 2.226 1162 I HA -0.233 3.938 4.170 0.001 0.000 0.245 1162 I C 2.432 178.482 176.117 -0.112 0.000 1.100 1162 I CA 1.227 62.420 61.300 -0.178 0.000 1.374 1162 I CB -0.303 37.578 38.000 -0.197 0.000 1.057 1162 I HN 0.398 nan 8.210 nan 0.000 0.413 1163 L N 1.135 122.311 121.223 -0.079 0.000 2.012 1163 L HA -0.259 4.082 4.340 0.001 0.000 0.210 1163 L C 2.489 179.338 176.870 -0.035 0.000 1.073 1163 L CA 2.072 56.893 54.840 -0.031 0.000 0.748 1163 L CB -0.747 41.317 42.059 0.008 0.000 0.891 1163 L HN 0.315 nan 8.230 nan 0.000 0.431 1164 E N -0.498 119.673 120.200 -0.048 0.000 2.058 1164 E HA -0.275 4.076 4.350 0.001 0.000 0.194 1164 E C 2.088 178.672 176.600 -0.026 0.000 0.997 1164 E CA 1.380 57.764 56.400 -0.026 0.000 0.801 1164 E CB -0.288 29.400 29.700 -0.019 0.000 0.746 1164 E HN 0.599 nan 8.360 nan 0.000 0.450 1165 A N 0.474 123.264 122.820 -0.050 0.000 1.917 1165 A HA -0.232 4.089 4.320 0.001 0.000 0.219 1165 A C 2.445 180.006 177.584 -0.038 0.000 1.182 1165 A CA 1.644 53.653 52.037 -0.046 0.000 0.633 1165 A CB -0.944 18.011 19.000 -0.075 0.000 0.819 1165 A HN 0.571 nan 8.150 nan 0.000 0.448 1166 C N -1.091 118.184 119.300 -0.042 0.000 2.468 1166 C HA 0.141 4.601 4.460 0.001 0.000 0.277 1166 C C 2.565 177.545 174.990 -0.017 0.000 1.400 1166 C CA 0.609 59.608 59.018 -0.033 0.000 1.770 1166 C CB -1.432 26.288 27.740 -0.035 0.000 1.905 1166 C HN 0.611 nan 8.230 nan 0.000 0.519 1167 L N -0.161 121.055 121.223 -0.011 0.000 2.044 1167 L HA -0.041 4.300 4.340 0.001 0.000 0.205 1167 L C 1.757 178.628 176.870 0.001 0.000 1.075 1167 L CA 0.753 55.593 54.840 -0.001 0.000 0.747 1167 L CB -0.666 41.395 42.059 0.005 0.000 0.903 1167 L HN 0.331 nan 8.230 nan 0.000 0.435 1168 C N 0.000 119.302 119.300 0.003 0.000 2.653 1168 C HA 0.000 4.461 4.460 0.001 0.000 0.325 1168 C CA 0.000 59.023 59.018 0.009 0.000 1.963 1168 C CB 0.000 27.750 27.740 0.017 0.000 2.134 1168 C HN 0.000 nan 8.230 nan 0.000 0.568