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 3nz0_1_A DATA FIRST_RESID 888 DATA SEQUENCE DPTVFHKRYL KKIRDLGEGH FGKVSLYCYD PTNDGTGEMV AVKALKADCG DATA SEQUENCE PQHRSGWKQE IDILRTLYHE HIIKYKGCCE DQGEKSLQLV MEYVPLGSLR DATA SEQUENCE DYLPRHSIGL AQLLLFAQQI CEGMAYLHAQ HYIHRNLAAR NVLLDNDRLV DATA SEQUENCE KIGDFGLAKA VPEGHEYYRV REDGDSPVFW YAPECLKEYK FYYASDVWSF DATA SEQUENCE GVTLYELLTH CDSSQSPPTK FLELIGXXXX XXTVLRLTEL LERGERLPRP DATA SEQUENCE DKCPCEVYHL MKNCWETEAS FRPTFENLIP ILKTVHEKYR H 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 D HA 0.000 nan 4.640 nan 0.000 0.175 888 D C 0.000 176.255 176.300 -0.076 0.000 2.045 888 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 888 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 889 P HA 0.017 nan 4.420 nan 0.000 0.242 889 P C 0.536 177.692 177.300 -0.240 0.000 1.197 889 P CA 0.662 63.660 63.100 -0.170 0.000 0.765 889 P CB 0.124 31.769 31.700 -0.092 0.000 0.936 890 T N -0.519 113.968 114.554 -0.111 0.000 3.113 890 T HA 0.074 4.532 4.350 0.180 0.000 0.256 890 T C 0.827 175.489 174.700 -0.063 0.000 1.131 890 T CA 0.261 62.341 62.100 -0.032 0.000 1.074 890 T CB -0.037 68.875 68.868 0.074 0.000 0.944 890 T HN -0.073 nan 8.240 nan 0.000 0.516 891 V N 2.720 122.501 119.914 -0.221 0.000 2.364 891 V HA 0.390 4.618 4.120 0.180 0.000 0.272 891 V C -0.695 175.080 176.094 -0.531 0.000 1.036 891 V CA -0.755 61.388 62.300 -0.261 0.000 0.880 891 V CB 0.218 31.896 31.823 -0.242 0.000 0.991 891 V HN 0.252 nan 8.190 nan 0.000 0.460 892 F N 3.936 123.650 119.950 -0.393 0.000 2.426 892 F HA 0.482 5.127 4.527 0.197 0.000 0.348 892 F C 0.708 176.358 175.800 -0.249 0.000 1.124 892 F CA -0.628 57.102 58.000 -0.450 0.000 1.008 892 F CB 0.970 39.622 39.000 -0.580 0.000 1.139 892 F HN 0.466 nan 8.300 nan 0.000 0.452 893 H N 3.539 122.809 119.070 0.332 0.000 2.690 893 H HA 0.089 4.755 4.556 0.183 0.000 0.314 893 H C 1.182 176.608 175.328 0.164 0.000 1.069 893 H CA -0.094 56.046 56.048 0.154 0.000 1.436 893 H CB 1.442 31.177 29.762 -0.045 0.000 1.462 893 H HN 0.701 nan 8.280 nan 0.000 0.511 894 K N 4.024 124.517 120.400 0.156 0.000 2.152 894 K HA -0.186 4.242 4.320 0.180 0.000 0.206 894 K C 1.980 178.624 176.600 0.073 0.000 1.048 894 K CA 1.425 57.767 56.287 0.091 0.000 0.933 894 K CB 0.168 32.694 32.500 0.043 0.000 0.721 894 K HN 0.596 nan 8.250 nan 0.000 0.447 895 R N -0.907 119.573 120.500 -0.034 0.000 2.193 895 R HA -0.150 4.298 4.340 0.180 0.000 0.229 895 R C 0.839 177.133 176.300 -0.011 0.000 1.110 895 R CA 1.352 57.392 56.100 -0.101 0.000 0.988 895 R CB -0.342 29.801 30.300 -0.261 0.000 0.871 895 R HN 0.235 nan 8.270 nan 0.000 0.458 896 Y N 0.466 120.822 120.300 0.095 0.000 2.457 896 Y HA 0.304 4.961 4.550 0.179 0.000 0.263 896 Y C 0.020 175.957 175.900 0.062 0.000 1.164 896 Y CA -1.198 56.880 58.100 -0.036 0.000 1.274 896 Y CB 0.248 38.504 38.460 -0.341 0.000 1.097 896 Y HN -0.078 nan 8.280 nan 0.000 0.523 897 L N 2.149 123.572 121.223 0.334 0.000 2.325 897 L HA 0.215 4.663 4.340 0.180 0.000 0.284 897 L C 0.008 177.115 176.870 0.395 0.000 1.089 897 L CA -0.301 54.745 54.840 0.345 0.000 0.836 897 L CB 0.386 42.482 42.059 0.062 0.000 1.184 897 L HN -0.139 nan 8.230 nan 0.000 0.444 898 K N 4.232 124.871 120.400 0.399 0.000 2.316 898 K HA 0.259 4.687 4.320 0.180 0.000 0.267 898 K C -0.241 176.428 176.600 0.116 0.000 1.025 898 K CA -0.685 55.744 56.287 0.237 0.000 0.896 898 K CB 1.603 34.178 32.500 0.125 0.000 1.124 898 K HN 0.368 nan 8.250 nan 0.000 0.451 899 K N 3.546 123.887 120.400 -0.098 0.000 2.412 899 K HA 0.116 4.545 4.320 0.180 0.000 0.281 899 K C 0.561 176.960 176.600 -0.334 0.000 1.027 899 K CA 0.062 55.971 56.287 -0.632 0.000 0.989 899 K CB 0.473 32.637 32.500 -0.560 0.000 0.935 899 K HN 0.496 nan 8.250 nan 0.000 0.475 900 I N 3.559 123.912 120.570 -0.361 0.000 2.899 900 I HA 0.065 4.343 4.170 0.180 0.000 0.257 900 I C 0.511 176.522 176.117 -0.176 0.000 1.115 900 I CA 0.077 61.257 61.300 -0.201 0.000 1.451 900 I CB 0.266 38.167 38.000 -0.165 0.000 1.251 900 I HN 0.660 nan 8.210 nan 0.000 0.456 901 R N -0.435 119.940 120.500 -0.207 0.000 2.728 901 R HA 0.375 4.823 4.340 0.180 0.000 0.274 901 R C -1.886 174.337 176.300 -0.129 0.000 1.030 901 R CA -0.898 55.122 56.100 -0.134 0.000 0.876 901 R CB 0.835 31.091 30.300 -0.073 0.000 1.259 901 R HN -0.280 nan 8.270 nan 0.000 0.468 902 D N 0.433 120.791 120.400 -0.071 0.000 2.283 902 D HA 0.323 5.071 4.640 0.180 0.000 0.248 902 D C 0.475 176.775 176.300 -0.001 0.000 1.072 902 D CA -0.345 53.633 54.000 -0.035 0.000 0.929 902 D CB 1.711 42.498 40.800 -0.022 0.000 1.182 902 D HN 0.506 nan 8.370 nan 0.000 0.433 903 L N -0.090 121.149 121.223 0.026 0.000 2.586 903 L HA 0.377 4.825 4.340 0.180 0.000 0.204 903 L C 1.114 178.020 176.870 0.059 0.000 1.053 903 L CA 0.141 55.018 54.840 0.062 0.000 0.856 903 L CB 0.457 42.576 42.059 0.101 0.000 1.192 903 L HN 0.464 nan 8.230 nan 0.000 0.484 904 G N -0.428 108.403 108.800 0.052 0.000 2.632 904 G HA2 0.404 4.472 3.960 0.180 0.000 0.292 904 G HA3 0.404 4.472 3.960 0.180 0.000 0.292 904 G C -1.761 173.160 174.900 0.034 0.000 1.465 904 G CA -0.445 44.682 45.100 0.044 0.000 0.824 904 G HN -0.187 nan 8.290 nan 0.000 0.509 905 E N 0.047 120.260 120.200 0.021 0.000 2.145 905 E HA 0.546 5.004 4.350 0.180 0.000 0.270 905 E C 0.261 176.867 176.600 0.011 0.000 0.906 905 E CA -0.457 55.946 56.400 0.006 0.000 0.761 905 E CB 2.226 31.919 29.700 -0.012 0.000 1.116 905 E HN 0.642 nan 8.360 nan 0.000 0.408 906 G N 0.690 109.504 108.800 0.024 0.000 2.795 906 G HA2 0.045 4.113 3.960 0.180 0.000 0.267 906 G HA3 0.045 4.113 3.960 0.180 0.000 0.267 906 G C 0.632 175.539 174.900 0.013 0.000 1.362 906 G CA -0.150 44.976 45.100 0.044 0.000 1.048 906 G HN 0.620 nan 8.290 nan 0.000 0.547 907 H N -0.993 118.023 119.070 -0.090 0.000 2.256 907 H HA -0.018 4.631 4.556 0.155 0.000 0.299 907 H C 1.945 177.112 175.328 -0.268 0.000 1.071 907 H CA 2.210 58.117 56.048 -0.235 0.000 1.280 907 H CB -0.169 29.371 29.762 -0.371 0.000 1.370 907 H HN 0.304 nan 8.280 nan 0.000 0.490 908 F N -0.543 119.367 119.950 -0.067 0.000 2.446 908 F HA 0.306 4.922 4.527 0.149 0.000 0.292 908 F C 1.581 177.213 175.800 -0.280 0.000 1.096 908 F CA 0.839 58.726 58.000 -0.189 0.000 1.438 908 F CB 0.067 39.122 39.000 0.092 0.000 1.107 908 F HN 0.267 nan 8.300 nan 0.000 0.546 909 G N -0.247 108.555 108.800 0.003 0.000 2.574 909 G HA2 0.466 4.535 3.960 0.180 0.000 0.299 909 G HA3 0.466 4.535 3.960 0.180 0.000 0.299 909 G C -1.528 173.337 174.900 -0.057 0.000 1.298 909 G CA -0.725 44.278 45.100 -0.162 0.000 0.952 909 G HN -0.091 nan 8.290 nan 0.000 0.477 910 K N 0.850 121.203 120.400 -0.079 0.000 2.185 910 K HA 0.575 5.003 4.320 0.180 0.000 0.269 910 K C -0.650 175.968 176.600 0.029 0.000 0.987 910 K CA -0.524 55.752 56.287 -0.019 0.000 0.865 910 K CB 1.541 34.021 32.500 -0.032 0.000 1.090 910 K HN 0.208 nan 8.250 nan 0.000 0.450 911 V N 3.110 123.060 119.914 0.059 0.000 2.439 911 V HA 0.346 4.574 4.120 0.180 0.000 0.282 911 V C -0.381 175.760 176.094 0.079 0.000 1.039 911 V CA -0.512 61.843 62.300 0.092 0.000 0.913 911 V CB 1.426 33.312 31.823 0.106 0.000 0.983 911 V HN 0.837 nan 8.190 nan 0.000 0.460 912 S N 3.768 119.533 115.700 0.108 0.000 2.599 912 S HA 0.696 5.274 4.470 0.180 0.000 0.287 912 S C -0.932 173.694 174.600 0.043 0.000 1.105 912 S CA -0.584 57.645 58.200 0.048 0.000 0.899 912 S CB 2.005 65.220 63.200 0.024 0.000 1.100 912 S HN 0.605 nan 8.310 nan 0.000 0.482 913 L N 2.565 123.712 121.223 -0.127 0.000 2.292 913 L HA 0.601 5.049 4.340 0.180 0.000 0.284 913 L C -1.778 174.927 176.870 -0.276 0.000 1.065 913 L CA 0.136 54.842 54.840 -0.222 0.000 0.806 913 L CB -0.092 41.756 42.059 -0.352 0.000 1.175 913 L HN 0.660 nan 8.230 nan 0.000 0.431 914 Y N 3.272 123.479 120.300 -0.156 0.000 2.545 914 Y HA 0.433 5.084 4.550 0.168 0.000 0.348 914 Y C -0.363 175.512 175.900 -0.043 0.000 1.002 914 Y CA -0.463 57.599 58.100 -0.063 0.000 1.039 914 Y CB 1.903 40.357 38.460 -0.010 0.000 1.271 914 Y HN 0.649 nan 8.280 nan 0.000 0.467 915 C N 3.839 123.243 119.300 0.173 0.000 2.265 915 C HA 0.379 4.947 4.460 0.180 0.000 0.332 915 C C -0.595 174.551 174.990 0.259 0.000 1.248 915 C CA -0.664 58.449 59.018 0.159 0.000 1.727 915 C CB -1.528 26.262 27.740 0.084 0.000 2.348 915 C HN 0.730 nan 8.230 nan 0.000 0.519 916 Y N 5.089 125.479 120.300 0.149 0.000 2.504 916 Y HA 0.367 5.028 4.550 0.184 0.000 0.351 916 Y C 0.228 176.203 175.900 0.125 0.000 0.988 916 Y CA 0.197 58.414 58.100 0.194 0.000 1.239 916 Y CB 0.217 38.852 38.460 0.293 0.000 1.128 916 Y HN 0.763 nan 8.280 nan 0.000 0.525 917 D N 8.329 128.585 120.400 -0.240 0.000 2.502 917 D HA 0.321 5.069 4.640 0.180 0.000 0.301 917 D C -2.120 173.905 176.300 -0.458 0.000 1.202 917 D CA -2.193 51.669 54.000 -0.230 0.000 0.878 917 D CB 1.067 41.828 40.800 -0.065 0.000 1.062 917 D HN 0.277 nan 8.370 nan 0.000 0.499 918 P HA -0.131 nan 4.420 nan 0.000 0.217 918 P C 1.226 178.081 177.300 -0.742 0.000 1.148 918 P CA 1.330 63.640 63.100 -1.316 0.000 0.828 918 P CB 0.077 31.232 31.700 -0.909 0.000 0.783 919 T N -5.465 108.855 114.554 -0.390 0.000 3.129 919 T HA 0.052 4.510 4.350 0.180 0.000 0.251 919 T C 0.610 175.223 174.700 -0.145 0.000 1.117 919 T CA -0.170 61.799 62.100 -0.219 0.000 1.034 919 T CB -1.064 67.719 68.868 -0.142 0.000 0.968 919 T HN -0.027 nan 8.240 nan 0.000 0.526 920 N N 1.674 120.285 118.700 -0.149 0.000 2.725 920 N HA -0.161 4.687 4.740 0.180 0.000 0.251 920 N C -0.302 175.184 175.510 -0.040 0.000 1.031 920 N CA 1.137 54.151 53.050 -0.060 0.000 0.720 920 N CB -1.260 37.215 38.487 -0.020 0.000 0.930 920 N HN 0.577 nan 8.380 nan 0.000 0.543 921 D N -1.402 118.969 120.400 -0.048 0.000 2.514 921 D HA 0.239 4.987 4.640 0.180 0.000 0.225 921 D C 1.340 177.629 176.300 -0.019 0.000 1.159 921 D CA 1.135 55.115 54.000 -0.034 0.000 0.823 921 D CB 0.117 40.890 40.800 -0.046 0.000 1.097 921 D HN 0.435 nan 8.370 nan 0.000 0.519 922 G N 0.702 109.494 108.800 -0.014 0.000 2.168 922 G HA2 -0.329 3.740 3.960 0.180 0.000 0.263 922 G HA3 -0.329 3.740 3.960 0.180 0.000 0.263 922 G C 1.089 175.991 174.900 0.003 0.000 0.977 922 G CA 1.291 46.391 45.100 -0.001 0.000 0.659 922 G HN 0.482 nan 8.290 nan 0.000 0.533 923 T N -1.813 112.737 114.554 -0.007 0.000 3.069 923 T HA 0.536 4.994 4.350 0.180 0.000 0.252 923 T C 1.472 176.178 174.700 0.010 0.000 1.053 923 T CA 1.027 63.127 62.100 0.001 0.000 0.964 923 T CB 0.785 69.647 68.868 -0.009 0.000 1.005 923 T HN 1.312 nan 8.240 nan 0.000 0.532 924 G N 0.811 109.616 108.800 0.008 0.000 2.667 924 G HA2 0.339 4.408 3.960 0.180 0.000 0.250 924 G HA3 0.339 4.408 3.960 0.180 0.000 0.250 924 G C -0.490 174.464 174.900 0.090 0.000 1.212 924 G CA -0.659 44.461 45.100 0.033 0.000 0.874 924 G HN 0.534 nan 8.290 nan 0.000 0.561 925 E N 0.016 120.305 120.200 0.147 0.000 2.384 925 E HA 0.087 4.545 4.350 0.180 0.000 0.266 925 E C 0.127 176.829 176.600 0.171 0.000 1.012 925 E CA -0.481 56.018 56.400 0.165 0.000 0.901 925 E CB 0.342 30.163 29.700 0.201 0.000 0.967 925 E HN 0.077 nan 8.360 nan 0.000 0.435 926 M N 4.465 124.148 119.600 0.138 0.000 2.162 926 M HA 0.196 4.784 4.480 0.180 0.000 0.356 926 M C -0.314 176.045 176.300 0.099 0.000 1.303 926 M CA -0.496 54.855 55.300 0.085 0.000 1.116 926 M CB 0.335 32.983 32.600 0.079 0.000 1.632 926 M HN 0.360 nan 8.290 nan 0.000 0.469 927 V N 0.436 120.366 119.914 0.026 0.000 2.962 927 V HA 1.009 5.237 4.120 0.180 0.000 0.313 927 V C -0.449 175.629 176.094 -0.026 0.000 1.099 927 V CA -1.318 60.983 62.300 0.001 0.000 0.971 927 V CB 1.624 33.372 31.823 -0.125 0.000 1.028 927 V HN 0.891 nan 8.190 nan 0.000 0.430 928 A N 2.439 125.266 122.820 0.012 0.000 2.274 928 A HA 0.822 5.250 4.320 0.180 0.000 0.309 928 A C -0.449 177.125 177.584 -0.016 0.000 1.226 928 A CA -0.551 51.514 52.037 0.047 0.000 0.853 928 A CB 0.923 19.998 19.000 0.125 0.000 1.146 928 A HN 1.350 nan 8.150 nan 0.000 0.518 929 V N 3.137 123.083 119.914 0.054 0.000 2.487 929 V HA 0.429 4.657 4.120 0.180 0.000 0.298 929 V C 0.050 176.197 176.094 0.090 0.000 1.028 929 V CA -0.670 61.613 62.300 -0.027 0.000 0.860 929 V CB 1.638 33.320 31.823 -0.234 0.000 0.991 929 V HN 0.939 nan 8.190 nan 0.000 0.427 930 K N 3.068 123.540 120.400 0.120 0.000 2.221 930 K HA 0.856 5.285 4.320 0.180 0.000 0.258 930 K C -0.666 176.062 176.600 0.213 0.000 0.944 930 K CA -0.394 56.014 56.287 0.201 0.000 0.823 930 K CB 1.806 34.507 32.500 0.334 0.000 1.113 930 K HN 0.874 nan 8.250 nan 0.000 0.431 931 A N 4.281 127.081 122.820 -0.033 0.000 2.435 931 A HA 0.392 4.820 4.320 0.180 0.000 0.304 931 A C -0.923 176.264 177.584 -0.661 0.000 1.064 931 A CA -0.869 51.025 52.037 -0.237 0.000 0.727 931 A CB 0.978 19.920 19.000 -0.096 0.000 1.284 931 A HN 0.827 nan 8.150 nan 0.000 0.415 932 L N 1.920 122.494 121.223 -1.081 0.000 2.578 932 L HA 0.018 4.467 4.340 0.180 0.000 0.279 932 L C 0.463 177.068 176.870 -0.442 0.000 1.227 932 L CA 0.330 54.582 54.840 -0.979 0.000 0.900 932 L CB 0.301 41.830 42.059 -0.882 0.000 1.144 932 L HN 0.784 nan 8.230 nan 0.000 0.496 933 K N 3.202 123.411 120.400 -0.319 0.000 2.527 933 K HA -0.045 4.384 4.320 0.180 0.000 0.278 933 K C 1.080 177.594 176.600 -0.144 0.000 0.981 933 K CA 0.367 56.539 56.287 -0.191 0.000 1.009 933 K CB 0.681 33.081 32.500 -0.166 0.000 0.895 933 K HN 0.769 nan 8.250 nan 0.000 0.493 934 A N 2.757 125.517 122.820 -0.100 0.000 2.019 934 A HA -0.167 4.261 4.320 0.180 0.000 0.219 934 A C 1.059 178.614 177.584 -0.049 0.000 1.164 934 A CA 1.959 53.956 52.037 -0.067 0.000 0.644 934 A CB -0.327 18.645 19.000 -0.047 0.000 0.805 934 A HN 0.875 nan 8.150 nan 0.000 0.449 935 D N -1.736 118.632 120.400 -0.053 0.000 2.388 935 D HA 0.158 4.907 4.640 0.180 0.000 0.221 935 D C -0.086 176.203 176.300 -0.018 0.000 1.133 935 D CA -0.415 53.567 54.000 -0.030 0.000 0.831 935 D CB -1.282 39.499 40.800 -0.031 0.000 0.962 935 D HN 0.195 nan 8.370 nan 0.000 0.502 936 C N 1.236 120.517 119.300 -0.032 0.000 2.514 936 C HA 0.727 5.295 4.460 0.180 0.000 0.392 936 C C 1.466 176.552 174.990 0.160 0.000 1.294 936 C CA -0.424 58.633 59.018 0.064 0.000 1.957 936 C CB 0.384 28.097 27.740 -0.044 0.000 2.541 936 C HN 0.451 nan 8.230 nan 0.000 0.569 937 G N 3.570 112.533 108.800 0.273 0.000 2.563 937 G HA2 0.361 4.429 3.960 0.180 0.000 0.283 937 G HA3 0.361 4.429 3.960 0.180 0.000 0.283 937 G C -1.592 173.344 174.900 0.060 0.000 1.309 937 G CA -0.521 44.642 45.100 0.105 0.000 1.022 937 G HN 0.484 nan 8.290 nan 0.000 0.501 938 P HA -0.108 nan 4.420 nan 0.000 0.220 938 P C 1.883 179.153 177.300 -0.050 0.000 1.148 938 P CA 1.141 64.233 63.100 -0.013 0.000 0.803 938 P CB 0.112 31.803 31.700 -0.015 0.000 0.782 939 Q N -1.059 118.660 119.800 -0.134 0.000 2.364 939 Q HA -0.196 4.252 4.340 0.180 0.000 0.209 939 Q C 1.097 176.960 176.000 -0.228 0.000 0.977 939 Q CA 1.434 57.117 55.803 -0.200 0.000 0.885 939 Q CB -1.084 27.491 28.738 -0.271 0.000 0.941 939 Q HN 0.452 nan 8.270 nan 0.000 0.464 940 H N 0.526 119.613 119.070 0.028 0.000 2.548 940 H HA 0.233 4.903 4.556 0.189 0.000 0.265 940 H C 1.685 176.932 175.328 -0.135 0.000 0.969 940 H CA 0.130 56.179 56.048 0.003 0.000 1.155 940 H CB 0.278 30.081 29.762 0.067 0.000 1.394 940 H HN 0.310 nan 8.280 nan 0.000 0.570 941 R N 0.748 121.266 120.500 0.029 0.000 2.081 941 R HA -0.112 4.336 4.340 0.180 0.000 0.235 941 R C 2.499 178.809 176.300 0.017 0.000 1.131 941 R CA 1.571 57.701 56.100 0.051 0.000 0.960 941 R CB -0.054 30.277 30.300 0.050 0.000 0.856 941 R HN 0.302 nan 8.270 nan 0.000 0.436 942 S N -0.115 115.576 115.700 -0.014 0.000 2.368 942 S HA -0.088 4.491 4.470 0.180 0.000 0.225 942 S C 2.227 176.794 174.600 -0.054 0.000 1.030 942 S CA 1.151 59.337 58.200 -0.024 0.000 0.999 942 S CB -0.687 62.511 63.200 -0.004 0.000 0.844 942 S HN 0.428 nan 8.310 nan 0.000 0.459 943 G N 0.668 109.421 108.800 -0.079 0.000 2.422 943 G HA2 -0.186 3.883 3.960 0.180 0.000 0.218 943 G HA3 -0.186 3.883 3.960 0.180 0.000 0.218 943 G C 1.261 175.940 174.900 -0.368 0.000 1.146 943 G CA 0.654 45.692 45.100 -0.103 0.000 0.769 943 G HN 0.674 nan 8.290 nan 0.000 0.547 944 W N 1.459 122.266 121.300 -0.821 0.000 2.379 944 W HA -0.027 4.687 4.660 0.090 0.000 0.307 944 W C 2.227 178.612 176.519 -0.224 0.000 1.200 944 W CA 1.209 58.197 57.345 -0.595 0.000 1.297 944 W CB -0.026 29.142 29.460 -0.487 0.000 1.140 944 W HN 0.174 nan 8.180 nan 0.000 0.507 945 K N 0.376 120.572 120.400 -0.340 0.000 2.103 945 K HA -0.303 4.125 4.320 0.180 0.000 0.207 945 K C 2.187 178.604 176.600 -0.304 0.000 1.048 945 K CA 2.027 58.088 56.287 -0.378 0.000 0.930 945 K CB -0.561 31.833 32.500 -0.176 0.000 0.716 945 K HN 0.276 nan 8.250 nan 0.000 0.444 946 Q N 1.342 121.026 119.800 -0.193 0.000 2.124 946 Q HA -0.238 4.210 4.340 0.180 0.000 0.202 946 Q C 2.080 177.984 176.000 -0.161 0.000 0.977 946 Q CA 1.654 57.378 55.803 -0.132 0.000 0.850 946 Q CB 0.049 28.758 28.738 -0.048 0.000 0.901 946 Q HN 0.341 nan 8.270 nan 0.000 0.429 947 E N 0.218 120.329 120.200 -0.149 0.000 2.058 947 E HA -0.221 4.238 4.350 0.180 0.000 0.194 947 E C 1.954 178.386 176.600 -0.281 0.000 0.997 947 E CA 1.520 57.845 56.400 -0.124 0.000 0.801 947 E CB -0.204 29.524 29.700 0.045 0.000 0.746 947 E HN 0.518 nan 8.360 nan 0.000 0.450 948 I N 1.366 121.664 120.570 -0.453 0.000 2.179 948 I HA -0.277 4.001 4.170 0.180 0.000 0.242 948 I C 2.026 177.923 176.117 -0.366 0.000 1.088 948 I CA 1.388 62.436 61.300 -0.421 0.000 1.357 948 I CB -0.336 37.358 38.000 -0.510 0.000 1.051 948 I HN 0.128 nan 8.210 nan 0.000 0.409 949 D N 0.942 121.157 120.400 -0.310 0.000 2.123 949 D HA -0.166 4.582 4.640 0.180 0.000 0.196 949 D C 2.207 178.344 176.300 -0.272 0.000 0.992 949 D CA 1.390 55.237 54.000 -0.254 0.000 0.833 949 D CB -0.212 40.489 40.800 -0.165 0.000 0.954 949 D HN 0.341 nan 8.370 nan 0.000 0.455 950 I N 0.002 120.387 120.570 -0.307 0.000 2.163 950 I HA -0.224 4.054 4.170 0.180 0.000 0.240 950 I C 2.312 178.107 176.117 -0.536 0.000 1.081 950 I CA 0.484 61.512 61.300 -0.452 0.000 1.353 950 I CB -0.147 37.502 38.000 -0.584 0.000 1.054 950 I HN 0.008 nan 8.210 nan 0.000 0.407 951 L N 1.158 122.048 121.223 -0.555 0.000 2.079 951 L HA -0.217 4.232 4.340 0.180 0.000 0.210 951 L C 2.612 179.140 176.870 -0.570 0.000 1.081 951 L CA 1.760 56.238 54.840 -0.603 0.000 0.752 951 L CB -0.701 41.107 42.059 -0.419 0.000 0.896 951 L HN 0.107 nan 8.230 nan 0.000 0.433 952 R N -0.967 119.076 120.500 -0.762 0.000 2.159 952 R HA -0.148 4.301 4.340 0.180 0.000 0.237 952 R C 1.708 177.739 176.300 -0.448 0.000 1.131 952 R CA 1.699 57.167 56.100 -1.052 0.000 0.982 952 R CB -0.327 29.293 30.300 -1.132 0.000 0.868 952 R HN 0.640 nan 8.270 nan 0.000 0.453 953 T N -2.204 112.213 114.554 -0.228 0.000 3.107 953 T HA 0.224 4.683 4.350 0.180 0.000 0.249 953 T C 0.570 175.397 174.700 0.212 0.000 1.096 953 T CA -0.150 61.991 62.100 0.067 0.000 1.012 953 T CB 0.050 68.990 68.868 0.120 0.000 0.977 953 T HN 0.015 nan 8.240 nan 0.000 0.527 954 L N 1.520 122.743 121.223 0.001 0.000 2.307 954 L HA 0.544 4.992 4.340 0.180 0.000 0.284 954 L C -1.295 175.563 176.870 -0.021 0.000 1.023 954 L CA -1.331 53.608 54.840 0.164 0.000 0.810 954 L CB 1.330 43.376 42.059 -0.020 0.000 1.231 954 L HN 0.185 nan 8.230 nan 0.000 0.423 955 Y N 2.574 122.964 120.300 0.151 0.000 2.344 955 Y HA 0.464 5.129 4.550 0.191 0.000 0.328 955 Y C -0.330 175.399 175.900 -0.286 0.000 1.067 955 Y CA -0.655 57.429 58.100 -0.028 0.000 1.247 955 Y CB 0.986 39.450 38.460 0.006 0.000 1.113 955 Y HN 0.504 nan 8.280 nan 0.000 0.465 956 H N 2.199 121.087 119.070 -0.303 0.000 3.094 956 H HA 0.114 4.777 4.556 0.178 0.000 0.346 956 H C 0.153 175.331 175.328 -0.251 0.000 1.238 956 H CA -0.438 55.335 56.048 -0.459 0.000 1.209 956 H CB 2.088 31.334 29.762 -0.860 0.000 1.911 956 H HN 0.860 nan 8.280 nan 0.000 0.540 957 E N 1.766 121.557 120.200 -0.683 0.000 2.409 957 E HA -0.132 4.326 4.350 0.180 0.000 0.198 957 E C -0.138 176.199 176.600 -0.439 0.000 1.024 957 E CA 1.114 57.200 56.400 -0.524 0.000 0.861 957 E CB 0.092 29.398 29.700 -0.657 0.000 0.788 957 E HN 0.431 nan 8.360 nan 0.000 0.521 958 H N 0.206 119.399 119.070 0.204 0.000 2.512 958 H HA 0.327 4.989 4.556 0.177 0.000 0.276 958 H C -0.352 175.091 175.328 0.192 0.000 1.126 958 H CA -0.308 55.862 56.048 0.203 0.000 1.060 958 H CB 0.485 30.371 29.762 0.208 0.000 1.646 958 H HN 0.121 nan 8.280 nan 0.000 0.571 959 I N 1.467 122.187 120.570 0.251 0.000 2.465 959 I HA 0.113 4.392 4.170 0.180 0.000 0.291 959 I C 0.516 176.722 176.117 0.150 0.000 1.014 959 I CA -1.243 60.203 61.300 0.244 0.000 1.093 959 I CB 2.191 40.330 38.000 0.231 0.000 1.267 959 I HN -0.038 nan 8.210 nan 0.000 0.431 960 I N 6.327 127.011 120.570 0.190 0.000 2.845 960 I HA -0.118 4.160 4.170 0.180 0.000 0.296 960 I C 0.818 176.965 176.117 0.049 0.000 1.216 960 I CA 0.642 62.015 61.300 0.122 0.000 1.438 960 I CB 0.090 38.191 38.000 0.169 0.000 1.342 960 I HN 0.455 nan 8.210 nan 0.000 0.577 961 K N 7.961 128.370 120.400 0.015 0.000 2.312 961 K HA 0.015 4.444 4.320 0.180 0.000 0.287 961 K C -1.130 175.457 176.600 -0.023 0.000 1.062 961 K CA -0.435 55.836 56.287 -0.026 0.000 0.934 961 K CB 0.341 32.824 32.500 -0.028 0.000 1.027 961 K HN 0.628 nan 8.250 nan 0.000 0.478 962 Y N 4.723 124.908 120.300 -0.192 0.000 2.465 962 Y HA -0.018 4.632 4.550 0.166 0.000 0.331 962 Y C 0.753 176.576 175.900 -0.129 0.000 1.102 962 Y CA 0.850 58.838 58.100 -0.186 0.000 1.358 962 Y CB 0.817 39.120 38.460 -0.261 0.000 1.213 962 Y HN 0.654 nan 8.280 nan 0.000 0.525 963 K N 3.966 123.997 120.400 -0.614 0.000 2.287 963 K HA 0.393 4.821 4.320 0.180 0.000 0.199 963 K C 0.520 176.805 176.600 -0.526 0.000 1.061 963 K CA 0.525 56.570 56.287 -0.403 0.000 0.976 963 K CB 0.641 32.995 32.500 -0.243 0.000 0.898 963 K HN 0.935 nan 8.250 nan 0.000 0.492 964 G N -0.214 107.967 108.800 -1.032 0.000 2.360 964 G HA2 0.206 4.274 3.960 0.180 0.000 0.276 964 G HA3 0.206 4.274 3.960 0.180 0.000 0.276 964 G C -1.634 173.007 174.900 -0.431 0.000 1.256 964 G CA -0.815 43.902 45.100 -0.639 0.000 0.890 964 G HN 0.117 nan 8.290 nan 0.000 0.486 965 C N -1.062 118.193 119.300 -0.074 0.000 2.779 965 C HA 0.809 5.378 4.460 0.180 0.000 0.314 965 C C -0.071 174.913 174.990 -0.010 0.000 1.231 965 C CA -0.395 58.596 59.018 -0.045 0.000 1.652 965 C CB 1.201 28.956 27.740 0.025 0.000 2.198 965 C HN 1.018 nan 8.230 nan 0.000 0.483 966 C N 2.284 121.563 119.300 -0.035 0.000 2.316 966 C HA 0.518 5.087 4.460 0.180 0.000 0.324 966 C C -0.289 174.709 174.990 0.013 0.000 1.226 966 C CA -0.205 58.805 59.018 -0.012 0.000 1.450 966 C CB -0.669 27.035 27.740 -0.061 0.000 2.123 966 C HN 0.939 nan 8.230 nan 0.000 0.454 967 E N 3.400 123.614 120.200 0.024 0.000 2.194 967 E HA 0.129 4.587 4.350 0.180 0.000 0.284 967 E C -0.546 176.077 176.600 0.038 0.000 1.035 967 E CA -0.078 56.343 56.400 0.035 0.000 0.836 967 E CB 0.836 30.556 29.700 0.033 0.000 1.070 967 E HN 0.652 nan 8.360 nan 0.000 0.401 968 D N 3.492 123.915 120.400 0.038 0.000 2.358 968 D HA -0.009 4.739 4.640 0.180 0.000 0.258 968 D C -0.702 175.616 176.300 0.030 0.000 1.223 968 D CA -0.049 53.971 54.000 0.032 0.000 0.886 968 D CB 0.631 41.450 40.800 0.030 0.000 1.120 968 D HN 0.221 nan 8.370 nan 0.000 0.482 969 Q N 1.344 121.160 119.800 0.027 0.000 2.281 969 Q HA 0.464 4.912 4.340 0.180 0.000 0.267 969 Q C 0.958 176.968 176.000 0.016 0.000 1.053 969 Q CA 0.386 56.202 55.803 0.021 0.000 0.905 969 Q CB 1.071 29.820 28.738 0.017 0.000 1.195 969 Q HN 0.683 nan 8.270 nan 0.000 0.398 970 G N 2.246 111.055 108.800 0.015 0.000 2.164 970 G HA2 -0.203 3.865 3.960 0.180 0.000 0.154 970 G HA3 -0.203 3.865 3.960 0.180 0.000 0.154 970 G C 0.020 174.928 174.900 0.014 0.000 1.014 970 G CA -0.153 44.954 45.100 0.012 0.000 0.683 970 G HN 0.697 nan 8.290 nan 0.000 0.500 971 E N -1.193 119.018 120.200 0.018 0.000 3.286 971 E HA -0.234 4.224 4.350 0.180 0.000 0.292 971 E C 0.862 177.474 176.600 0.020 0.000 0.928 971 E CA 1.289 57.701 56.400 0.019 0.000 0.982 971 E CB -0.884 28.825 29.700 0.015 0.000 1.500 971 E HN 0.619 nan 8.360 nan 0.000 0.441 972 K N 0.934 121.346 120.400 0.020 0.000 2.708 972 K HA 0.270 4.698 4.320 0.180 0.000 0.219 972 K C -0.012 176.603 176.600 0.024 0.000 1.068 972 K CA 0.535 56.832 56.287 0.017 0.000 1.212 972 K CB 0.927 33.435 32.500 0.013 0.000 0.978 972 K HN 0.213 nan 8.250 nan 0.000 0.475 973 S N -0.116 115.608 115.700 0.040 0.000 4.141 973 S HA -0.133 4.445 4.470 0.180 0.000 0.641 973 S C -1.965 172.698 174.600 0.105 0.000 1.182 973 S CA -0.731 57.513 58.200 0.073 0.000 1.353 973 S CB -0.540 62.692 63.200 0.053 0.000 0.324 973 S HN 0.224 nan 8.310 nan 0.000 1.789 974 L N 2.102 123.444 121.223 0.197 0.000 2.385 974 L HA 0.700 5.148 4.340 0.180 0.000 0.273 974 L C -0.473 176.599 176.870 0.336 0.000 0.990 974 L CA 0.031 54.993 54.840 0.204 0.000 0.821 974 L CB 1.527 43.679 42.059 0.155 0.000 1.279 974 L HN 0.713 nan 8.230 nan 0.000 0.412 975 Q N 3.219 123.134 119.800 0.190 0.000 2.309 975 Q HA 0.525 4.974 4.340 0.180 0.000 0.264 975 Q C -1.392 174.671 176.000 0.106 0.000 1.008 975 Q CA -0.975 54.953 55.803 0.208 0.000 0.853 975 Q CB 2.715 31.472 28.738 0.032 0.000 1.314 975 Q HN 0.562 nan 8.270 nan 0.000 0.448 976 L N 2.880 124.206 121.223 0.173 0.000 2.264 976 L HA 0.374 4.823 4.340 0.180 0.000 0.289 976 L C -1.256 175.543 176.870 -0.120 0.000 1.044 976 L CA -0.296 54.548 54.840 0.006 0.000 0.807 976 L CB 1.245 43.331 42.059 0.045 0.000 1.192 976 L HN 0.361 nan 8.230 nan 0.000 0.425 977 V N 6.878 126.593 119.914 -0.332 0.000 2.394 977 V HA 0.546 4.775 4.120 0.180 0.000 0.282 977 V C 0.303 176.131 176.094 -0.443 0.000 1.031 977 V CA -0.349 61.636 62.300 -0.525 0.000 0.881 977 V CB 1.243 32.416 31.823 -1.083 0.000 0.982 977 V HN 0.859 nan 8.190 nan 0.000 0.451 978 M N 2.837 122.272 119.600 -0.274 0.000 2.658 978 M HA 0.462 5.050 4.480 0.180 0.000 0.295 978 M C -0.127 176.126 176.300 -0.079 0.000 1.248 978 M CA -0.748 54.464 55.300 -0.147 0.000 0.843 978 M CB 2.537 35.121 32.600 -0.027 0.000 1.749 978 M HN 0.829 nan 8.290 nan 0.000 0.464 979 E N 0.901 121.087 120.200 -0.025 0.000 2.437 979 E HA -0.055 4.403 4.350 0.180 0.000 0.263 979 E C -1.524 175.146 176.600 0.118 0.000 1.030 979 E CA -0.041 56.382 56.400 0.038 0.000 0.934 979 E CB 0.550 30.264 29.700 0.024 0.000 0.943 979 E HN 0.511 nan 8.360 nan 0.000 0.444 980 Y N 3.435 123.736 120.300 0.001 0.000 2.350 980 Y HA 0.328 4.979 4.550 0.167 0.000 0.340 980 Y C -0.674 175.238 175.900 0.020 0.000 1.006 980 Y CA -1.321 56.789 58.100 0.017 0.000 1.166 980 Y CB 1.016 39.493 38.460 0.029 0.000 1.168 980 Y HN 0.409 nan 8.280 nan 0.000 0.502 981 V N 6.985 126.760 119.914 -0.232 0.000 2.289 981 V HA 0.398 4.626 4.120 0.180 0.000 0.272 981 V C -2.341 173.502 176.094 -0.418 0.000 1.026 981 V CA -1.954 60.160 62.300 -0.310 0.000 0.807 981 V CB 1.105 32.861 31.823 -0.113 0.000 1.044 981 V HN 0.629 nan 8.190 nan 0.000 0.443 982 P HA -0.104 nan 4.420 nan 0.000 0.218 982 P C 1.662 178.894 177.300 -0.113 0.000 1.146 982 P CA 1.224 64.055 63.100 -0.448 0.000 0.813 982 P CB 0.280 31.759 31.700 -0.369 0.000 0.778 983 L N -2.434 118.729 121.223 -0.100 0.000 2.275 983 L HA -0.008 4.441 4.340 0.180 0.000 0.215 983 L C 1.633 178.521 176.870 0.029 0.000 1.119 983 L CA 0.915 55.752 54.840 -0.004 0.000 0.790 983 L CB -1.381 40.630 42.059 -0.081 0.000 0.919 983 L HN 0.162 nan 8.230 nan 0.000 0.443 984 G N 0.194 108.988 108.800 -0.009 0.000 2.553 984 G HA2 -0.305 3.764 3.960 0.180 0.000 0.242 984 G HA3 -0.305 3.764 3.960 0.180 0.000 0.242 984 G C 0.036 174.931 174.900 -0.008 0.000 1.277 984 G CA -0.043 45.071 45.100 0.023 0.000 0.910 984 G HN 0.475 nan 8.290 nan 0.000 0.576 985 S N -0.666 115.044 115.700 0.017 0.000 2.632 985 S HA 0.631 5.209 4.470 0.180 0.000 0.271 985 S C 1.676 176.264 174.600 -0.020 0.000 1.260 985 S CA 0.070 58.262 58.200 -0.014 0.000 1.010 985 S CB 1.617 64.820 63.200 0.006 0.000 0.965 985 S HN 1.019 nan 8.310 nan 0.000 0.534 986 L N 0.907 122.074 121.223 -0.095 0.000 2.079 986 L HA -0.091 4.357 4.340 0.180 0.000 0.210 986 L C 3.128 180.010 176.870 0.019 0.000 1.081 986 L CA 1.275 56.043 54.840 -0.120 0.000 0.752 986 L CB -0.393 41.530 42.059 -0.227 0.000 0.896 986 L HN 0.810 nan 8.230 nan 0.000 0.433 987 R N 0.155 120.673 120.500 0.030 0.000 2.105 987 R HA -0.187 4.261 4.340 0.180 0.000 0.239 987 R C 1.455 177.808 176.300 0.087 0.000 1.135 987 R CA 1.927 58.067 56.100 0.066 0.000 0.967 987 R CB -0.203 30.133 30.300 0.059 0.000 0.861 987 R HN 0.408 nan 8.270 nan 0.000 0.442 988 D N -1.176 119.280 120.400 0.094 0.000 2.305 988 D HA -0.104 4.645 4.640 0.180 0.000 0.206 988 D C 1.416 177.812 176.300 0.159 0.000 0.974 988 D CA 0.600 54.664 54.000 0.107 0.000 0.871 988 D CB -0.149 40.708 40.800 0.096 0.000 0.947 988 D HN 0.273 nan 8.370 nan 0.000 0.516 989 Y N 1.337 121.669 120.300 0.053 0.000 2.231 989 Y HA 0.016 4.674 4.550 0.180 0.000 0.294 989 Y C 2.131 178.156 175.900 0.208 0.000 1.120 989 Y CA 0.935 59.098 58.100 0.105 0.000 1.141 989 Y CB -0.184 38.250 38.460 -0.044 0.000 1.022 989 Y HN -0.177 nan 8.280 nan 0.000 0.523 990 L N 0.313 121.674 121.223 0.231 0.000 2.012 990 L HA -0.177 4.271 4.340 0.180 0.000 0.210 990 L C -0.483 176.480 176.870 0.156 0.000 1.073 990 L CA 1.429 56.396 54.840 0.213 0.000 0.748 990 L CB -1.835 40.334 42.059 0.184 0.000 0.891 990 L HN 0.207 nan 8.230 nan 0.000 0.431 991 P HA -0.157 nan 4.420 nan 0.000 0.216 991 P C 1.316 178.601 177.300 -0.026 0.000 1.150 991 P CA 1.384 64.512 63.100 0.047 0.000 0.837 991 P CB -0.041 31.681 31.700 0.037 0.000 0.786 992 R N -2.267 118.187 120.500 -0.076 0.000 2.275 992 R HA 0.068 4.516 4.340 0.180 0.000 0.199 992 R C 0.088 176.083 176.300 -0.508 0.000 0.989 992 R CA 0.414 56.349 56.100 -0.275 0.000 1.016 992 R CB -0.199 29.895 30.300 -0.344 0.000 0.918 992 R HN 0.426 nan 8.270 nan 0.000 0.473 993 H N -1.648 117.307 119.070 -0.192 0.000 2.690 993 H HA 0.268 4.932 4.556 0.180 0.000 0.368 993 H C -0.747 174.552 175.328 -0.047 0.000 1.150 993 H CA -0.572 55.377 56.048 -0.166 0.000 1.174 993 H CB 1.984 31.542 29.762 -0.340 0.000 1.684 993 H HN -0.203 nan 8.280 nan 0.000 0.538 994 S N 3.092 118.843 115.700 0.086 0.000 2.400 994 S HA 0.265 4.843 4.470 0.180 0.000 0.295 994 S C -0.276 174.407 174.600 0.139 0.000 1.113 994 S CA -0.499 57.740 58.200 0.064 0.000 1.064 994 S CB -0.353 62.855 63.200 0.015 0.000 0.990 994 S HN 0.305 nan 8.310 nan 0.000 0.502 995 I N 3.172 123.874 120.570 0.220 0.000 2.406 995 I HA 0.395 4.673 4.170 0.180 0.000 0.290 995 I C 0.991 177.248 176.117 0.234 0.000 0.999 995 I CA -0.468 60.980 61.300 0.247 0.000 1.124 995 I CB 1.019 39.220 38.000 0.335 0.000 1.289 995 I HN 0.594 nan 8.210 nan 0.000 0.441 996 G N 3.930 112.806 108.800 0.127 0.000 2.537 996 G HA2 0.344 4.412 3.960 0.180 0.000 0.273 996 G HA3 0.344 4.412 3.960 0.180 0.000 0.273 996 G C 0.805 175.739 174.900 0.057 0.000 1.189 996 G CA -0.451 44.702 45.100 0.089 0.000 0.881 996 G HN 0.600 nan 8.290 nan 0.000 0.535 997 L N 1.604 122.841 121.223 0.023 0.000 2.013 997 L HA -0.126 4.322 4.340 0.180 0.000 0.212 997 L C 2.941 179.809 176.870 -0.003 0.000 1.073 997 L CA 2.982 57.801 54.840 -0.035 0.000 0.753 997 L CB -0.764 41.206 42.059 -0.148 0.000 0.890 997 L HN 0.586 nan 8.230 nan 0.000 0.432 998 A N -1.143 121.705 122.820 0.046 0.000 1.908 998 A HA -0.293 4.135 4.320 0.180 0.000 0.218 998 A C 2.278 179.937 177.584 0.126 0.000 1.181 998 A CA 1.873 53.992 52.037 0.137 0.000 0.627 998 A CB -0.742 18.298 19.000 0.067 0.000 0.818 998 A HN 0.612 nan 8.150 nan 0.000 0.445 999 Q N 0.005 119.791 119.800 -0.024 0.000 2.119 999 Q HA -0.020 4.428 4.340 0.180 0.000 0.201 999 Q C 1.812 177.578 176.000 -0.390 0.000 0.972 999 Q CA 1.542 57.196 55.803 -0.248 0.000 0.847 999 Q CB -0.559 28.027 28.738 -0.253 0.000 0.903 999 Q HN 0.660 nan 8.270 nan 0.000 0.433 1000 L N -0.338 120.808 121.223 -0.129 0.000 2.079 1000 L HA -0.182 4.267 4.340 0.180 0.000 0.210 1000 L C 2.251 179.137 176.870 0.028 0.000 1.081 1000 L CA 1.005 55.855 54.840 0.018 0.000 0.752 1000 L CB -0.500 41.553 42.059 -0.010 0.000 0.896 1000 L HN 0.265 nan 8.230 nan 0.000 0.433 1001 L N -0.984 120.241 121.223 0.003 0.000 2.156 1001 L HA -0.182 4.266 4.340 0.180 0.000 0.208 1001 L C 2.491 179.336 176.870 -0.042 0.000 1.095 1001 L CA 0.403 55.270 54.840 0.044 0.000 0.770 1001 L CB -0.333 41.797 42.059 0.118 0.000 0.914 1001 L HN 0.244 nan 8.230 nan 0.000 0.439 1002 L N -0.632 120.457 121.223 -0.224 0.000 2.056 1002 L HA -0.159 4.289 4.340 0.180 0.000 0.207 1002 L C 2.338 179.095 176.870 -0.188 0.000 1.078 1002 L CA 1.774 56.365 54.840 -0.415 0.000 0.749 1002 L CB -0.532 41.161 42.059 -0.610 0.000 0.901 1002 L HN -0.016 nan 8.230 nan 0.000 0.433 1003 F N 0.145 120.037 119.950 -0.098 0.000 2.095 1003 F HA -0.222 4.419 4.527 0.190 0.000 0.298 1003 F C 2.585 178.368 175.800 -0.028 0.000 1.104 1003 F CA 1.132 59.087 58.000 -0.075 0.000 1.232 1003 F CB -1.643 37.331 39.000 -0.044 0.000 0.987 1003 F HN 0.206 nan 8.300 nan 0.000 0.475 1004 A N -0.545 122.417 122.820 0.236 0.000 1.883 1004 A HA -0.274 4.154 4.320 0.180 0.000 0.217 1004 A C 2.258 179.972 177.584 0.217 0.000 1.186 1004 A CA 1.828 54.056 52.037 0.317 0.000 0.624 1004 A CB -1.060 18.128 19.000 0.313 0.000 0.822 1004 A HN 0.467 nan 8.150 nan 0.000 0.444 1005 Q N -0.619 119.226 119.800 0.075 0.000 2.061 1005 Q HA -0.292 4.156 4.340 0.180 0.000 0.204 1005 Q C 2.244 178.188 176.000 -0.094 0.000 0.984 1005 Q CA 2.124 57.918 55.803 -0.016 0.000 0.846 1005 Q CB -0.200 28.501 28.738 -0.062 0.000 0.902 1005 Q HN 0.813 nan 8.270 nan 0.000 0.421 1006 Q N -0.079 119.618 119.800 -0.172 0.000 2.124 1006 Q HA -0.136 4.313 4.340 0.180 0.000 0.202 1006 Q C 2.145 177.932 176.000 -0.356 0.000 0.977 1006 Q CA 1.340 56.861 55.803 -0.470 0.000 0.850 1006 Q CB -0.063 28.279 28.738 -0.660 0.000 0.901 1006 Q HN 0.475 nan 8.270 nan 0.000 0.429 1007 I N -0.040 120.448 120.570 -0.137 0.000 2.179 1007 I HA -0.336 3.942 4.170 0.180 0.000 0.242 1007 I C 2.284 178.245 176.117 -0.260 0.000 1.088 1007 I CA 0.783 62.027 61.300 -0.094 0.000 1.357 1007 I CB -0.313 37.761 38.000 0.124 0.000 1.051 1007 I HN 0.312 nan 8.210 nan 0.000 0.409 1008 C N 0.639 119.775 119.300 -0.274 0.000 2.425 1008 C HA -0.133 4.435 4.460 0.180 0.000 0.277 1008 C C 2.643 177.475 174.990 -0.264 0.000 1.280 1008 C CA 0.780 59.588 59.018 -0.349 0.000 1.744 1008 C CB -1.105 26.511 27.740 -0.207 0.000 1.989 1008 C HN 0.499 nan 8.230 nan 0.000 0.491 1009 E N 0.486 120.604 120.200 -0.137 0.000 2.077 1009 E HA -0.097 4.361 4.350 0.180 0.000 0.193 1009 E C 2.427 178.965 176.600 -0.102 0.000 0.989 1009 E CA 1.354 57.745 56.400 -0.014 0.000 0.800 1009 E CB -0.390 29.407 29.700 0.161 0.000 0.746 1009 E HN 0.724 nan 8.360 nan 0.000 0.452 1010 G N 0.974 109.712 108.800 -0.102 0.000 2.402 1010 G HA2 -0.225 3.843 3.960 0.180 0.000 0.216 1010 G HA3 -0.225 3.843 3.960 0.180 0.000 0.216 1010 G C 1.518 176.288 174.900 -0.217 0.000 1.162 1010 G CA 0.562 45.571 45.100 -0.151 0.000 0.777 1010 G HN 0.048 nan 8.290 nan 0.000 0.539 1011 M N 1.097 120.421 119.600 -0.460 0.000 2.200 1011 M HA 0.148 4.736 4.480 0.180 0.000 0.265 1011 M C 2.988 178.880 176.300 -0.680 0.000 1.066 1011 M CA 1.039 55.864 55.300 -0.792 0.000 1.127 1011 M CB -1.142 30.335 32.600 -1.871 0.000 1.379 1011 M HN 0.312 nan 8.290 nan 0.000 0.420 1012 A N -0.594 121.962 122.820 -0.440 0.000 1.902 1012 A HA -0.230 4.199 4.320 0.180 0.000 0.217 1012 A C 2.150 179.704 177.584 -0.049 0.000 1.181 1012 A CA 1.550 53.514 52.037 -0.121 0.000 0.623 1012 A CB -1.169 17.825 19.000 -0.010 0.000 0.818 1012 A HN 0.515 nan 8.150 nan 0.000 0.443 1013 Y N 0.042 120.218 120.300 -0.208 0.000 2.145 1013 Y HA -0.175 4.480 4.550 0.175 0.000 0.286 1013 Y C 1.999 177.901 175.900 0.004 0.000 1.145 1013 Y CA 1.865 59.869 58.100 -0.161 0.000 1.148 1013 Y CB -0.483 37.678 38.460 -0.497 0.000 0.981 1013 Y HN 0.230 nan 8.280 nan 0.000 0.507 1014 L N 0.241 121.411 121.223 -0.089 0.000 2.013 1014 L HA -0.284 4.164 4.340 0.180 0.000 0.212 1014 L C 2.358 179.365 176.870 0.229 0.000 1.073 1014 L CA 2.348 57.236 54.840 0.080 0.000 0.753 1014 L CB -1.084 41.147 42.059 0.286 0.000 0.890 1014 L HN 0.420 nan 8.230 nan 0.000 0.432 1015 H N -1.400 117.725 119.070 0.092 0.000 2.457 1015 H HA -0.029 4.634 4.556 0.178 0.000 0.294 1015 H C 2.108 177.425 175.328 -0.018 0.000 1.064 1015 H CA 0.480 56.589 56.048 0.103 0.000 1.330 1015 H CB 0.065 29.857 29.762 0.049 0.000 1.395 1015 H HN 0.553 nan 8.280 nan 0.000 0.541 1016 A N 0.924 123.771 122.820 0.045 0.000 2.024 1016 A HA -0.163 4.265 4.320 0.180 0.000 0.220 1016 A C 1.997 179.514 177.584 -0.111 0.000 1.164 1016 A CA 1.231 53.245 52.037 -0.037 0.000 0.643 1016 A CB -0.029 18.916 19.000 -0.092 0.000 0.806 1016 A HN 0.329 nan 8.150 nan 0.000 0.451 1017 Q N -1.053 118.649 119.800 -0.164 0.000 2.320 1017 Q HA 0.073 4.521 4.340 0.180 0.000 0.201 1017 Q C -0.622 175.242 176.000 -0.227 0.000 0.910 1017 Q CA 0.246 55.904 55.803 -0.241 0.000 0.946 1017 Q CB -0.394 28.219 28.738 -0.208 0.000 1.062 1017 Q HN 0.883 nan 8.270 nan 0.000 0.503 1018 H N -1.186 117.811 119.070 -0.121 0.000 2.886 1018 H HA -0.199 4.464 4.556 0.179 0.000 0.294 1018 H C -1.065 174.226 175.328 -0.061 0.000 1.246 1018 H CA -0.005 56.045 56.048 0.002 0.000 1.142 1018 H CB -1.616 28.102 29.762 -0.074 0.000 1.358 1018 H HN 0.185 nan 8.280 nan 0.000 0.406 1019 Y N 0.502 120.991 120.300 0.314 0.000 2.429 1019 Y HA 0.464 5.132 4.550 0.196 0.000 0.342 1019 Y C 0.791 176.864 175.900 0.289 0.000 1.004 1019 Y CA -1.136 57.087 58.100 0.206 0.000 1.075 1019 Y CB 1.109 39.673 38.460 0.174 0.000 1.214 1019 Y HN 0.165 nan 8.280 nan 0.000 0.455 1020 I N -0.403 120.349 120.570 0.302 0.000 2.525 1020 I HA 0.418 4.696 4.170 0.180 0.000 0.301 1020 I C 0.645 176.882 176.117 0.201 0.000 0.992 1020 I CA -0.683 60.781 61.300 0.274 0.000 1.162 1020 I CB 1.982 40.048 38.000 0.109 0.000 1.332 1020 I HN 0.683 nan 8.210 nan 0.000 0.458 1021 H N 4.874 124.044 119.070 0.167 0.000 2.370 1021 H HA 0.164 4.821 4.556 0.168 0.000 0.304 1021 H C 0.691 175.929 175.328 -0.149 0.000 1.055 1021 H CA 1.315 57.370 56.048 0.011 0.000 1.373 1021 H CB 0.480 30.255 29.762 0.021 0.000 1.423 1021 H HN 0.790 nan 8.280 nan 0.000 0.533 1022 R N -0.649 119.809 120.500 -0.069 0.000 3.994 1022 R HA -0.180 4.269 4.340 0.180 0.000 0.403 1022 R C -0.238 176.175 176.300 0.189 0.000 1.126 1022 R CA 0.958 56.840 56.100 -0.362 0.000 1.143 1022 R CB -1.745 28.126 30.300 -0.716 0.000 1.695 1022 R HN 0.273 nan 8.270 nan 0.000 0.555 1023 N N 0.223 119.153 118.700 0.383 0.000 2.527 1023 N HA 0.094 4.942 4.740 0.180 0.000 0.279 1023 N C -1.391 174.270 175.510 0.252 0.000 1.571 1023 N CA -0.348 52.869 53.050 0.278 0.000 0.858 1023 N CB 0.558 39.073 38.487 0.046 0.000 1.422 1023 N HN 0.102 nan 8.380 nan 0.000 0.491 1024 L N 1.687 123.065 121.223 0.258 0.000 2.369 1024 L HA 0.707 5.155 4.340 0.180 0.000 0.279 1024 L C -0.219 176.723 176.870 0.120 0.000 1.108 1024 L CA 0.005 54.879 54.840 0.058 0.000 0.852 1024 L CB 0.030 42.186 42.059 0.161 0.000 1.169 1024 L HN 0.288 nan 8.230 nan 0.000 0.452 1025 A N 3.936 126.738 122.820 -0.030 0.000 2.609 1025 A HA 0.745 5.173 4.320 0.180 0.000 0.291 1025 A C 0.609 178.196 177.584 0.006 0.000 1.096 1025 A CA -0.133 51.855 52.037 -0.083 0.000 0.684 1025 A CB 0.702 19.308 19.000 -0.656 0.000 1.282 1025 A HN 0.902 nan 8.150 nan 0.000 0.412 1026 A N 0.486 123.369 122.820 0.105 0.000 1.978 1026 A HA -0.152 4.276 4.320 0.180 0.000 0.220 1026 A C 1.956 179.541 177.584 0.002 0.000 1.170 1026 A CA 2.023 54.096 52.037 0.060 0.000 0.636 1026 A CB -0.597 18.468 19.000 0.109 0.000 0.810 1026 A HN 1.032 nan 8.150 nan 0.000 0.448 1027 R N -0.866 119.621 120.500 -0.022 0.000 2.189 1027 R HA -0.011 4.437 4.340 0.180 0.000 0.223 1027 R C 0.415 176.693 176.300 -0.037 0.000 1.092 1027 R CA 1.522 57.603 56.100 -0.031 0.000 0.989 1027 R CB -0.377 29.890 30.300 -0.055 0.000 0.876 1027 R HN 0.344 nan 8.270 nan 0.000 0.457 1028 N N 0.597 119.264 118.700 -0.055 0.000 2.230 1028 N HA 0.109 4.957 4.740 0.180 0.000 0.202 1028 N C -0.885 174.600 175.510 -0.042 0.000 1.119 1028 N CA 0.104 53.132 53.050 -0.037 0.000 0.851 1028 N CB 1.285 39.750 38.487 -0.037 0.000 0.990 1028 N HN -0.023 nan 8.380 nan 0.000 0.497 1029 V N 2.253 122.138 119.914 -0.049 0.000 2.370 1029 V HA 0.395 4.623 4.120 0.180 0.000 0.283 1029 V C 0.285 176.339 176.094 -0.068 0.000 1.023 1029 V CA -0.666 61.599 62.300 -0.058 0.000 0.857 1029 V CB 1.534 33.314 31.823 -0.072 0.000 0.985 1029 V HN -0.016 nan 8.190 nan 0.000 0.443 1030 L N 5.254 126.451 121.223 -0.042 0.000 2.365 1030 L HA 0.671 5.120 4.340 0.180 0.000 0.267 1030 L C -0.550 176.260 176.870 -0.100 0.000 1.033 1030 L CA -0.685 54.123 54.840 -0.054 0.000 0.802 1030 L CB 1.367 43.425 42.059 -0.001 0.000 1.267 1030 L HN 0.373 nan 8.230 nan 0.000 0.457 1031 L N 0.826 121.966 121.223 -0.137 0.000 2.385 1031 L HA 0.360 4.808 4.340 0.180 0.000 0.273 1031 L C -0.704 176.089 176.870 -0.127 0.000 0.990 1031 L CA -0.901 53.834 54.840 -0.176 0.000 0.821 1031 L CB 1.939 43.781 42.059 -0.362 0.000 1.279 1031 L HN 0.644 nan 8.230 nan 0.000 0.412 1032 D N 1.245 121.597 120.400 -0.080 0.000 2.398 1032 D HA 0.017 4.766 4.640 0.180 0.000 0.264 1032 D C 0.478 176.727 176.300 -0.085 0.000 1.263 1032 D CA -0.235 53.719 54.000 -0.076 0.000 1.037 1032 D CB 0.508 41.282 40.800 -0.043 0.000 1.101 1032 D HN 0.474 nan 8.370 nan 0.000 0.551 1033 N N -1.350 117.308 118.700 -0.071 0.000 2.381 1033 N HA -0.072 4.776 4.740 0.180 0.000 0.182 1033 N C -0.326 175.167 175.510 -0.028 0.000 1.025 1033 N CA 1.056 54.074 53.050 -0.054 0.000 0.888 1033 N CB -0.101 38.359 38.487 -0.044 0.000 0.965 1033 N HN 0.502 nan 8.380 nan 0.000 0.438 1034 D N -0.217 120.171 120.400 -0.021 0.000 2.587 1034 D HA 0.211 4.959 4.640 0.180 0.000 0.233 1034 D C -0.419 175.885 176.300 0.005 0.000 1.213 1034 D CA -0.390 53.609 54.000 -0.002 0.000 0.827 1034 D CB 0.129 40.932 40.800 0.004 0.000 1.006 1034 D HN -0.041 nan 8.370 nan 0.000 0.490 1035 R N -0.268 120.219 120.500 -0.022 0.000 3.641 1035 R HA -0.171 4.277 4.340 0.180 0.000 0.286 1035 R C -0.682 175.689 176.300 0.117 0.000 1.153 1035 R CA 0.280 56.383 56.100 0.006 0.000 0.775 1035 R CB -2.158 28.188 30.300 0.077 0.000 1.215 1035 R HN 0.432 nan 8.270 nan 0.000 0.474 1036 L N 0.720 121.988 121.223 0.075 0.000 2.305 1036 L HA 0.297 4.745 4.340 0.180 0.000 0.281 1036 L C 1.004 177.962 176.870 0.147 0.000 1.085 1036 L CA -0.741 54.192 54.840 0.155 0.000 0.813 1036 L CB 1.313 43.454 42.059 0.137 0.000 1.157 1036 L HN -0.157 nan 8.230 nan 0.000 0.436 1037 V N 4.343 124.376 119.914 0.199 0.000 2.599 1037 V HA 0.027 4.255 4.120 0.180 0.000 0.300 1037 V C 0.273 176.493 176.094 0.210 0.000 1.034 1037 V CA 0.102 62.468 62.300 0.110 0.000 1.115 1037 V CB 0.572 32.395 31.823 -0.001 0.000 0.934 1037 V HN 0.589 nan 8.190 nan 0.000 0.485 1038 K N 6.019 126.478 120.400 0.098 0.000 2.616 1038 K HA 0.482 4.910 4.320 0.180 0.000 0.241 1038 K C -0.691 175.973 176.600 0.106 0.000 0.961 1038 K CA -0.446 55.913 56.287 0.121 0.000 0.942 1038 K CB 1.855 34.402 32.500 0.078 0.000 1.153 1038 K HN 0.486 nan 8.250 nan 0.000 0.452 1039 I N 1.688 122.342 120.570 0.139 0.000 2.648 1039 I HA 0.095 4.374 4.170 0.180 0.000 0.284 1039 I C 1.170 177.409 176.117 0.202 0.000 1.153 1039 I CA 0.490 61.841 61.300 0.085 0.000 1.426 1039 I CB 0.718 38.739 38.000 0.035 0.000 1.381 1039 I HN 0.642 nan 8.210 nan 0.000 0.571 1040 G N 2.873 111.728 108.800 0.092 0.000 3.243 1040 G HA2 0.277 4.345 3.960 0.180 0.000 0.248 1040 G HA3 0.277 4.345 3.960 0.180 0.000 0.248 1040 G C -0.802 174.128 174.900 0.050 0.000 1.267 1040 G CA -0.480 44.731 45.100 0.185 0.000 0.906 1040 G HN 0.552 nan 8.290 nan 0.000 0.592 1041 D N -1.025 119.456 120.400 0.135 0.000 3.164 1041 D HA -0.179 4.569 4.640 0.180 0.000 0.200 1041 D C 0.023 176.252 176.300 -0.120 0.000 1.222 1041 D CA 0.369 54.425 54.000 0.093 0.000 0.871 1041 D CB -0.804 40.034 40.800 0.063 0.000 0.831 1041 D HN 0.243 nan 8.370 nan 0.000 0.389 1042 F N 0.313 120.236 119.950 -0.045 0.000 2.701 1042 F HA 0.284 4.896 4.527 0.143 0.000 0.295 1042 F C 2.244 177.967 175.800 -0.128 0.000 1.165 1042 F CA 0.151 58.014 58.000 -0.228 0.000 1.399 1042 F CB 0.404 39.295 39.000 -0.182 0.000 0.996 1042 F HN 0.385 nan 8.300 nan 0.000 0.513 1043 G N -0.344 108.508 108.800 0.086 0.000 2.471 1043 G HA2 -0.157 3.911 3.960 0.180 0.000 0.219 1043 G HA3 -0.157 3.911 3.960 0.180 0.000 0.219 1043 G C 1.341 176.236 174.900 -0.009 0.000 1.125 1043 G CA 0.610 45.843 45.100 0.221 0.000 0.775 1043 G HN 0.268 nan 8.290 nan 0.000 0.548 1044 L N 0.598 121.682 121.223 -0.232 0.000 2.640 1044 L HA 0.498 4.947 4.340 0.180 0.000 0.230 1044 L C 1.640 178.380 176.870 -0.216 0.000 1.123 1044 L CA -0.526 54.147 54.840 -0.278 0.000 0.900 1044 L CB 0.062 41.916 42.059 -0.342 0.000 1.146 1044 L HN 0.172 nan 8.230 nan 0.000 0.484 1045 A N 0.164 122.862 122.820 -0.203 0.000 2.425 1045 A HA 0.480 4.908 4.320 0.180 0.000 0.242 1045 A C 0.257 177.760 177.584 -0.134 0.000 1.077 1045 A CA 0.162 52.096 52.037 -0.172 0.000 0.781 1045 A CB 0.243 19.203 19.000 -0.065 0.000 1.020 1045 A HN 0.075 nan 8.150 nan 0.000 0.494 1046 K N 0.106 120.428 120.400 -0.129 0.000 2.527 1046 K HA 0.561 4.990 4.320 0.180 0.000 0.260 1046 K C -0.688 175.909 176.600 -0.005 0.000 0.937 1046 K CA -0.389 55.770 56.287 -0.213 0.000 0.826 1046 K CB 2.168 34.276 32.500 -0.653 0.000 1.359 1046 K HN 0.878 nan 8.250 nan 0.000 0.434 1047 A N 1.807 124.646 122.820 0.033 0.000 2.450 1047 A HA 0.324 4.753 4.320 0.180 0.000 0.255 1047 A C 0.035 177.518 177.584 -0.168 0.000 1.096 1047 A CA -0.324 51.715 52.037 0.003 0.000 0.778 1047 A CB 0.086 19.069 19.000 -0.028 0.000 1.031 1047 A HN 0.336 nan 8.150 nan 0.000 0.494 1048 V N 5.884 125.725 119.914 -0.123 0.000 2.406 1048 V HA 0.208 4.436 4.120 0.180 0.000 0.272 1048 V C -1.977 174.068 176.094 -0.081 0.000 1.043 1048 V CA -1.305 60.904 62.300 -0.151 0.000 0.915 1048 V CB 0.777 32.420 31.823 -0.301 0.000 0.988 1048 V HN 0.799 nan 8.190 nan 0.000 0.466 1049 P HA -0.037 nan 4.420 nan 0.000 0.263 1049 P C 0.033 177.365 177.300 0.054 0.000 1.168 1049 P CA 0.248 63.305 63.100 -0.071 0.000 0.759 1049 P CB 0.328 31.866 31.700 -0.271 0.000 0.782 1050 E N 2.030 122.285 120.200 0.092 0.000 2.452 1050 E HA 0.151 4.609 4.350 0.180 0.000 0.261 1050 E C 1.645 178.337 176.600 0.154 0.000 0.987 1050 E CA 1.384 57.863 56.400 0.132 0.000 0.926 1050 E CB -0.031 29.734 29.700 0.109 0.000 0.934 1050 E HN 0.772 nan 8.360 nan 0.000 0.452 1051 G N 3.316 112.160 108.800 0.073 0.000 2.299 1051 G HA2 -0.253 3.816 3.960 0.180 0.000 0.237 1051 G HA3 -0.253 3.816 3.960 0.180 0.000 0.237 1051 G C 0.143 174.958 174.900 -0.143 0.000 1.027 1051 G CA 0.347 45.425 45.100 -0.038 0.000 0.619 1051 G HN 0.603 nan 8.290 nan 0.000 0.513 1052 H N -0.237 118.773 119.070 -0.100 0.000 2.488 1052 H HA 0.655 5.320 4.556 0.181 0.000 0.347 1052 H C 0.932 176.194 175.328 -0.110 0.000 1.174 1052 H CA 0.144 56.090 56.048 -0.170 0.000 1.307 1052 H CB 1.588 31.166 29.762 -0.307 0.000 1.517 1052 H HN 0.144 nan 8.280 nan 0.000 0.554 1053 E N 0.470 120.678 120.200 0.014 0.000 2.452 1053 E HA 0.079 4.537 4.350 0.180 0.000 0.197 1053 E C -1.007 175.593 176.600 -0.001 0.000 1.022 1053 E CA 0.069 56.564 56.400 0.158 0.000 0.890 1053 E CB 0.373 30.261 29.700 0.313 0.000 0.918 1053 E HN 0.561 nan 8.360 nan 0.000 0.496 1054 Y N -2.888 117.254 120.300 -0.264 0.000 2.655 1054 Y HA 0.578 5.235 4.550 0.179 0.000 0.336 1054 Y C -1.590 174.206 175.900 -0.173 0.000 1.154 1054 Y CA -1.944 55.916 58.100 -0.401 0.000 1.055 1054 Y CB 0.620 38.507 38.460 -0.956 0.000 1.295 1054 Y HN -0.142 nan 8.280 nan 0.000 0.465 1055 Y N 1.906 122.176 120.300 -0.050 0.000 2.361 1055 Y HA 0.594 5.253 4.550 0.182 0.000 0.337 1055 Y C -0.880 175.084 175.900 0.107 0.000 0.965 1055 Y CA -1.537 56.526 58.100 -0.062 0.000 1.091 1055 Y CB 1.640 40.054 38.460 -0.076 0.000 1.182 1055 Y HN 0.903 nan 8.280 nan 0.000 0.450 1056 R N 6.236 126.464 120.500 -0.452 0.000 2.196 1056 R HA 0.536 4.984 4.340 0.180 0.000 0.340 1056 R C -1.352 174.542 176.300 -0.677 0.000 1.043 1056 R CA -0.492 55.402 56.100 -0.343 0.000 0.883 1056 R CB 0.755 30.990 30.300 -0.108 0.000 1.078 1056 R HN 0.716 nan 8.270 nan 0.000 0.462 1057 V N 5.369 125.023 119.914 -0.434 0.000 2.924 1057 V HA 0.110 4.339 4.120 0.180 0.000 0.305 1057 V C 1.126 177.115 176.094 -0.175 0.000 1.073 1057 V CA 0.162 62.277 62.300 -0.308 0.000 1.098 1057 V CB 1.179 33.023 31.823 0.036 0.000 1.000 1057 V HN 0.924 nan 8.190 nan 0.000 0.484 1058 R N 2.362 122.807 120.500 -0.092 0.000 2.048 1058 R HA 0.180 4.628 4.340 0.180 0.000 0.224 1058 R C 0.220 176.464 176.300 -0.093 0.000 1.163 1058 R CA 0.998 57.050 56.100 -0.079 0.000 0.956 1058 R CB 0.205 30.499 30.300 -0.010 0.000 0.849 1058 R HN 0.806 nan 8.270 nan 0.000 0.435 1059 E N 1.137 121.327 120.200 -0.017 0.000 2.367 1059 E HA 0.083 4.541 4.350 0.180 0.000 0.292 1059 E C -1.857 174.784 176.600 0.070 0.000 0.900 1059 E CA -0.408 55.987 56.400 -0.009 0.000 0.807 1059 E CB 1.240 30.939 29.700 -0.001 0.000 1.337 1059 E HN -0.032 nan 8.360 nan 0.000 0.394 1060 D N 3.430 123.885 120.400 0.091 0.000 2.325 1060 D HA 0.170 4.919 4.640 0.180 0.000 0.251 1060 D C 1.059 177.428 176.300 0.114 0.000 1.196 1060 D CA 0.200 54.274 54.000 0.123 0.000 0.866 1060 D CB 1.626 42.524 40.800 0.163 0.000 1.101 1060 D HN 0.688 nan 8.370 nan 0.000 0.476 1061 G N 2.648 111.537 108.800 0.148 0.000 2.414 1061 G HA2 -0.120 3.948 3.960 0.180 0.000 0.215 1061 G HA3 -0.120 3.948 3.960 0.180 0.000 0.215 1061 G C 0.380 175.350 174.900 0.117 0.000 1.188 1061 G CA 0.549 45.743 45.100 0.158 0.000 0.783 1061 G HN 0.384 nan 8.290 nan 0.000 0.537 1062 D N -1.786 118.705 120.400 0.152 0.000 2.490 1062 D HA 0.464 5.212 4.640 0.180 0.000 0.232 1062 D C 1.055 177.338 176.300 -0.028 0.000 1.053 1062 D CA -0.120 53.916 54.000 0.059 0.000 0.914 1062 D CB 2.076 42.931 40.800 0.091 0.000 1.431 1062 D HN 0.192 nan 8.370 nan 0.000 0.483 1063 S N 0.651 116.286 115.700 -0.109 0.000 2.320 1063 S HA 0.177 4.756 4.470 0.180 0.000 0.180 1063 S C -2.064 172.232 174.600 -0.508 0.000 1.145 1063 S CA 0.010 58.046 58.200 -0.273 0.000 1.444 1063 S CB -1.305 61.711 63.200 -0.306 0.000 0.843 1063 S HN 0.406 nan 8.310 nan 0.000 0.406 1064 P HA 0.329 nan 4.420 nan 0.000 0.295 1064 P C 1.031 178.134 177.300 -0.329 0.000 1.354 1064 P CA -0.459 62.451 63.100 -0.316 0.000 0.814 1064 P CB 1.439 33.039 31.700 -0.165 0.000 0.935 1065 V N 0.577 120.287 119.914 -0.339 0.000 2.594 1065 V HA -0.186 4.042 4.120 0.180 0.000 0.253 1065 V C 1.404 177.359 176.094 -0.230 0.000 1.069 1065 V CA 1.440 63.513 62.300 -0.379 0.000 1.082 1065 V CB -1.787 29.730 31.823 -0.511 0.000 0.680 1065 V HN 0.146 nan 8.190 nan 0.000 0.469 1066 F N -1.046 119.003 119.950 0.164 0.000 2.802 1066 F HA 0.219 4.853 4.527 0.177 0.000 0.300 1066 F C 1.900 177.757 175.800 0.094 0.000 1.168 1066 F CA 0.224 58.267 58.000 0.072 0.000 1.433 1066 F CB -0.476 38.564 39.000 0.067 0.000 1.115 1066 F HN 0.264 nan 8.300 nan 0.000 0.582 1067 W N -1.907 119.603 121.300 0.350 0.000 3.008 1067 W HA 0.148 4.933 4.660 0.209 0.000 0.355 1067 W C -0.312 176.622 176.519 0.692 0.000 1.095 1067 W CA -0.138 57.506 57.345 0.499 0.000 1.738 1067 W CB 0.171 29.879 29.460 0.415 0.000 1.091 1067 W HN -0.217 nan 8.180 nan 0.000 0.574 1068 Y N 0.953 121.461 120.300 0.348 0.000 2.361 1068 Y HA 0.527 5.183 4.550 0.176 0.000 0.332 1068 Y C 0.678 176.229 175.900 -0.581 0.000 1.101 1068 Y CA -1.884 56.236 58.100 0.033 0.000 1.137 1068 Y CB 0.735 39.199 38.460 0.007 0.000 1.207 1068 Y HN -0.232 nan 8.280 nan 0.000 0.463 1069 A N 5.291 127.559 122.820 -0.919 0.000 2.366 1069 A HA 0.346 4.774 4.320 0.180 0.000 0.249 1069 A C -1.657 175.371 177.584 -0.927 0.000 1.084 1069 A CA -1.214 49.834 52.037 -1.650 0.000 0.794 1069 A CB -0.041 18.315 19.000 -1.074 0.000 1.034 1069 A HN 0.603 nan 8.150 nan 0.000 0.491 1070 P HA -0.232 nan 4.420 nan 0.000 0.216 1070 P C 1.335 178.412 177.300 -0.373 0.000 1.153 1070 P CA 1.776 64.577 63.100 -0.497 0.000 0.858 1070 P CB 0.063 31.530 31.700 -0.390 0.000 0.789 1071 E N -0.542 119.442 120.200 -0.360 0.000 2.204 1071 E HA -0.161 4.297 4.350 0.180 0.000 0.195 1071 E C 1.649 178.100 176.600 -0.249 0.000 0.990 1071 E CA 1.341 57.591 56.400 -0.250 0.000 0.821 1071 E CB -1.493 28.106 29.700 -0.169 0.000 0.750 1071 E HN 0.249 nan 8.360 nan 0.000 0.477 1072 C N 1.119 120.235 119.300 -0.308 0.000 2.466 1072 C HA 0.072 4.641 4.460 0.180 0.000 0.278 1072 C C 2.903 177.726 174.990 -0.278 0.000 1.288 1072 C CA 0.253 59.126 59.018 -0.242 0.000 1.722 1072 C CB -1.055 26.492 27.740 -0.323 0.000 2.017 1072 C HN 0.354 nan 8.230 nan 0.000 0.488 1073 L N 0.524 121.572 121.223 -0.292 0.000 2.072 1073 L HA -0.111 4.337 4.340 0.180 0.000 0.205 1073 L C 2.602 179.185 176.870 -0.479 0.000 1.079 1073 L CA 1.549 56.189 54.840 -0.333 0.000 0.752 1073 L CB -0.567 41.333 42.059 -0.265 0.000 0.906 1073 L HN 0.389 nan 8.230 nan 0.000 0.436 1074 K N -0.059 120.111 120.400 -0.384 0.000 2.063 1074 K HA -0.024 4.405 4.320 0.180 0.000 0.204 1074 K C 1.604 178.022 176.600 -0.304 0.000 1.039 1074 K CA 0.934 57.038 56.287 -0.305 0.000 0.957 1074 K CB 0.156 32.538 32.500 -0.198 0.000 0.764 1074 K HN 0.236 nan 8.250 nan 0.000 0.447 1075 E N -0.468 119.586 120.200 -0.243 0.000 2.481 1075 E HA 0.038 4.497 4.350 0.180 0.000 0.198 1075 E C -0.779 175.849 176.600 0.046 0.000 1.027 1075 E CA -0.130 56.224 56.400 -0.076 0.000 0.900 1075 E CB 0.343 29.991 29.700 -0.086 0.000 0.993 1075 E HN 0.245 nan 8.360 nan 0.000 0.482 1076 Y N 0.517 120.783 120.300 -0.056 0.000 4.079 1076 Y HA -0.302 4.355 4.550 0.178 0.000 0.223 1076 Y C -0.107 175.762 175.900 -0.052 0.000 1.155 1076 Y CA 0.618 58.698 58.100 -0.033 0.000 1.805 1076 Y CB -2.054 36.387 38.460 -0.032 0.000 1.571 1076 Y HN -0.037 nan 8.280 nan 0.000 0.654 1077 K N 0.448 120.842 120.400 -0.011 0.000 2.185 1077 K HA 0.515 4.944 4.320 0.180 0.000 0.269 1077 K C -0.825 175.769 176.600 -0.010 0.000 0.987 1077 K CA -0.739 55.498 56.287 -0.083 0.000 0.865 1077 K CB 1.056 33.325 32.500 -0.386 0.000 1.090 1077 K HN 0.116 nan 8.250 nan 0.000 0.450 1078 F N 3.897 123.823 119.950 -0.040 0.000 2.366 1078 F HA 0.292 4.932 4.527 0.189 0.000 0.366 1078 F C -0.736 175.081 175.800 0.029 0.000 1.096 1078 F CA -0.649 57.357 58.000 0.010 0.000 1.060 1078 F CB 0.490 39.508 39.000 0.029 0.000 1.282 1078 F HN 0.480 nan 8.300 nan 0.000 0.450 1079 Y N 3.573 123.799 120.300 -0.124 0.000 2.298 1079 Y HA 0.050 4.707 4.550 0.179 0.000 0.329 1079 Y C 0.905 176.793 175.900 -0.019 0.000 1.293 1079 Y CA -0.253 57.837 58.100 -0.018 0.000 1.388 1079 Y CB 0.468 38.909 38.460 -0.030 0.000 1.309 1079 Y HN 0.545 nan 8.280 nan 0.000 0.544 1080 Y N 0.571 121.004 120.300 0.222 0.000 2.151 1080 Y HA -0.318 4.339 4.550 0.179 0.000 0.284 1080 Y C 2.293 178.335 175.900 0.237 0.000 1.166 1080 Y CA 1.599 59.724 58.100 0.041 0.000 1.163 1080 Y CB -0.975 37.400 38.460 -0.140 0.000 0.974 1080 Y HN 0.716 nan 8.280 nan 0.000 0.511 1081 A N -0.899 122.119 122.820 0.329 0.000 2.070 1081 A HA -0.170 4.258 4.320 0.180 0.000 0.220 1081 A C 2.366 180.009 177.584 0.099 0.000 1.159 1081 A CA 1.780 53.914 52.037 0.162 0.000 0.656 1081 A CB -0.811 18.210 19.000 0.036 0.000 0.800 1081 A HN 0.415 nan 8.150 nan 0.000 0.453 1082 S N 0.111 115.778 115.700 -0.055 0.000 2.402 1082 S HA -0.117 4.461 4.470 0.180 0.000 0.229 1082 S C 1.491 176.082 174.600 -0.015 0.000 1.021 1082 S CA 1.159 59.130 58.200 -0.382 0.000 0.974 1082 S CB -0.305 62.036 63.200 -1.433 0.000 0.800 1082 S HN 0.594 nan 8.310 nan 0.000 0.484 1083 D N 1.216 121.837 120.400 0.368 0.000 2.144 1083 D HA -0.040 4.709 4.640 0.180 0.000 0.199 1083 D C 1.963 178.654 176.300 0.652 0.000 0.984 1083 D CA 0.648 55.100 54.000 0.753 0.000 0.834 1083 D CB -0.296 41.139 40.800 1.059 0.000 0.955 1083 D HN 0.189 nan 8.370 nan 0.000 0.465 1084 V N 0.882 120.984 119.914 0.314 0.000 2.427 1084 V HA -0.184 4.044 4.120 0.180 0.000 0.248 1084 V C 2.169 178.438 176.094 0.290 0.000 1.051 1084 V CA 1.096 63.377 62.300 -0.032 0.000 1.048 1084 V CB -0.419 31.214 31.823 -0.317 0.000 0.666 1084 V HN 0.389 nan 8.190 nan 0.000 0.456 1085 W N 1.244 122.654 121.300 0.184 0.000 2.333 1085 W HA -0.228 4.538 4.660 0.176 0.000 0.316 1085 W C 2.496 179.285 176.519 0.450 0.000 1.215 1085 W CA 2.258 59.788 57.345 0.308 0.000 1.278 1085 W CB -0.630 28.960 29.460 0.216 0.000 1.154 1085 W HN 0.325 nan 8.180 nan 0.000 0.486 1086 S N 0.689 116.873 115.700 0.807 0.000 2.382 1086 S HA -0.233 4.345 4.470 0.180 0.000 0.228 1086 S C 1.545 176.527 174.600 0.637 0.000 1.027 1086 S CA 1.594 60.274 58.200 0.799 0.000 0.991 1086 S CB -1.053 62.619 63.200 0.787 0.000 0.823 1086 S HN 0.365 nan 8.310 nan 0.000 0.469 1087 F N 2.743 122.968 119.950 0.458 0.000 2.171 1087 F HA -0.019 4.613 4.527 0.176 0.000 0.300 1087 F C 2.204 178.138 175.800 0.223 0.000 1.090 1087 F CA 1.247 59.464 58.000 0.361 0.000 1.293 1087 F CB -1.011 38.258 39.000 0.448 0.000 1.013 1087 F HN 0.191 nan 8.300 nan 0.000 0.486 1088 G N 0.313 109.060 108.800 -0.089 0.000 2.440 1088 G HA2 -0.241 3.827 3.960 0.180 0.000 0.218 1088 G HA3 -0.241 3.827 3.960 0.180 0.000 0.218 1088 G C 1.699 176.591 174.900 -0.014 0.000 1.154 1088 G CA 1.411 46.253 45.100 -0.430 0.000 0.767 1088 G HN 0.365 nan 8.290 nan 0.000 0.552 1089 V N 0.992 121.135 119.914 0.382 0.000 2.427 1089 V HA -0.162 4.066 4.120 0.180 0.000 0.248 1089 V C 3.119 179.388 176.094 0.291 0.000 1.051 1089 V CA 2.260 64.763 62.300 0.339 0.000 1.048 1089 V CB -1.016 30.866 31.823 0.098 0.000 0.666 1089 V HN 0.390 nan 8.190 nan 0.000 0.456 1090 T N 0.752 115.474 114.554 0.280 0.000 2.746 1090 T HA -0.176 4.282 4.350 0.180 0.000 0.267 1090 T C 1.913 176.619 174.700 0.010 0.000 1.039 1090 T CA 1.669 63.904 62.100 0.225 0.000 1.142 1090 T CB -0.352 68.639 68.868 0.204 0.000 0.866 1090 T HN 0.294 nan 8.240 nan 0.000 0.444 1091 L N 0.582 121.650 121.223 -0.259 0.000 2.046 1091 L HA -0.033 4.415 4.340 0.180 0.000 0.208 1091 L C 2.119 178.947 176.870 -0.069 0.000 1.077 1091 L CA 1.619 56.295 54.840 -0.275 0.000 0.747 1091 L CB -1.019 40.715 42.059 -0.542 0.000 0.896 1091 L HN 0.340 nan 8.230 nan 0.000 0.432 1092 Y N 0.590 120.854 120.300 -0.062 0.000 2.128 1092 Y HA -0.276 4.381 4.550 0.178 0.000 0.284 1092 Y C 2.384 178.293 175.900 0.015 0.000 1.154 1092 Y CA 2.258 60.380 58.100 0.037 0.000 1.149 1092 Y CB -0.198 38.363 38.460 0.169 0.000 0.976 1092 Y HN 0.381 nan 8.280 nan 0.000 0.505 1093 E N 0.289 120.543 120.200 0.090 0.000 2.058 1093 E HA -0.253 4.206 4.350 0.180 0.000 0.194 1093 E C 2.248 178.802 176.600 -0.076 0.000 0.997 1093 E CA 1.750 58.170 56.400 0.034 0.000 0.801 1093 E CB -0.396 29.436 29.700 0.219 0.000 0.746 1093 E HN 0.521 nan 8.360 nan 0.000 0.450 1094 L N 0.311 121.493 121.223 -0.068 0.000 2.012 1094 L HA -0.233 4.215 4.340 0.180 0.000 0.210 1094 L C 2.340 179.038 176.870 -0.286 0.000 1.073 1094 L CA 0.747 55.512 54.840 -0.125 0.000 0.748 1094 L CB -0.357 41.673 42.059 -0.048 0.000 0.891 1094 L HN 0.178 nan 8.230 nan 0.000 0.431 1095 L N -0.456 120.621 121.223 -0.243 0.000 2.376 1095 L HA -0.096 4.353 4.340 0.180 0.000 0.219 1095 L C 2.425 179.171 176.870 -0.206 0.000 1.133 1095 L CA 1.827 56.523 54.840 -0.240 0.000 0.816 1095 L CB -1.154 40.804 42.059 -0.169 0.000 0.933 1095 L HN 0.411 nan 8.230 nan 0.000 0.449 1096 T N -5.482 108.906 114.554 -0.276 0.000 3.122 1096 T HA 0.047 4.505 4.350 0.180 0.000 0.250 1096 T C 0.649 175.383 174.700 0.057 0.000 1.067 1096 T CA -0.245 61.760 62.100 -0.159 0.000 0.966 1096 T CB -0.477 68.168 68.868 -0.372 0.000 1.002 1096 T HN 0.394 nan 8.240 nan 0.000 0.542 1097 H N -0.460 118.569 119.070 -0.069 0.000 2.776 1097 H HA -0.177 4.487 4.556 0.181 0.000 0.300 1097 H C 0.604 175.938 175.328 0.009 0.000 1.161 1097 H CA 0.486 56.531 56.048 -0.005 0.000 1.147 1097 H CB -2.335 27.427 29.762 -0.001 0.000 1.366 1097 H HN 0.622 nan 8.280 nan 0.000 0.397 1098 C N 0.367 119.708 119.300 0.069 0.000 4.268 1098 C HA -0.198 4.370 4.460 0.180 0.000 0.299 1098 C C 1.102 176.139 174.990 0.078 0.000 1.429 1098 C CA 0.920 59.988 59.018 0.084 0.000 2.018 1098 C CB -1.693 26.107 27.740 0.100 0.000 1.277 1098 C HN 0.694 nan 8.230 nan 0.000 0.767 1099 D N 0.279 120.713 120.400 0.057 0.000 2.425 1099 D HA 0.155 4.903 4.640 0.180 0.000 0.247 1099 D C 1.125 177.448 176.300 0.039 0.000 1.147 1099 D CA 0.548 54.570 54.000 0.036 0.000 0.879 1099 D CB 1.152 41.960 40.800 0.013 0.000 1.179 1099 D HN 0.435 nan 8.370 nan 0.000 0.456 1100 S N 1.716 117.439 115.700 0.038 0.000 2.383 1100 S HA -0.166 4.412 4.470 0.180 0.000 0.227 1100 S C 2.019 176.632 174.600 0.022 0.000 1.026 1100 S CA 1.244 59.469 58.200 0.042 0.000 0.981 1100 S CB -0.066 63.157 63.200 0.039 0.000 0.818 1100 S HN 0.706 nan 8.310 nan 0.000 0.472 1101 S N 1.091 116.796 115.700 0.009 0.000 2.442 1101 S HA -0.057 4.521 4.470 0.180 0.000 0.236 1101 S C 1.387 175.982 174.600 -0.008 0.000 1.007 1101 S CA 0.721 58.918 58.200 -0.005 0.000 0.965 1101 S CB -0.210 62.985 63.200 -0.010 0.000 0.773 1101 S HN 0.357 nan 8.310 nan 0.000 0.504 1102 Q N 1.727 121.530 119.800 0.005 0.000 2.219 1102 Q HA 0.289 4.737 4.340 0.180 0.000 0.209 1102 Q C 0.541 176.597 176.000 0.094 0.000 0.854 1102 Q CA 0.182 56.001 55.803 0.027 0.000 0.960 1102 Q CB 0.528 29.257 28.738 -0.015 0.000 1.116 1102 Q HN 0.768 nan 8.270 nan 0.000 0.500 1103 S N 0.637 116.371 115.700 0.056 0.000 2.573 1103 S HA 0.140 4.719 4.470 0.180 0.000 0.277 1103 S C -1.754 172.814 174.600 -0.054 0.000 1.346 1103 S CA -0.837 57.411 58.200 0.080 0.000 1.034 1103 S CB 1.044 64.294 63.200 0.083 0.000 0.879 1103 S HN -0.128 nan 8.310 nan 0.000 0.528 1104 P HA -0.034 nan 4.420 nan 0.000 0.215 1104 P C -1.528 175.466 177.300 -0.510 0.000 1.157 1104 P CA 1.371 64.172 63.100 -0.499 0.000 0.874 1104 P CB -1.252 30.004 31.700 -0.739 0.000 0.790 1105 P HA -0.144 nan 4.420 nan 0.000 0.215 1105 P C 1.559 178.519 177.300 -0.567 0.000 1.157 1105 P CA 1.990 64.500 63.100 -0.984 0.000 0.868 1105 P CB -0.800 30.666 31.700 -0.391 0.000 0.788 1106 T N -0.237 114.147 114.554 -0.283 0.000 2.746 1106 T HA -0.121 4.337 4.350 0.180 0.000 0.267 1106 T C 1.730 176.320 174.700 -0.184 0.000 1.039 1106 T CA 1.257 63.255 62.100 -0.171 0.000 1.142 1106 T CB -0.447 68.368 68.868 -0.088 0.000 0.866 1106 T HN 0.077 nan 8.240 nan 0.000 0.444 1107 K N 0.426 120.675 120.400 -0.251 0.000 2.062 1107 K HA 0.084 4.513 4.320 0.180 0.000 0.205 1107 K C 2.006 178.429 176.600 -0.295 0.000 1.051 1107 K CA 0.940 57.055 56.287 -0.286 0.000 0.941 1107 K CB -0.598 31.675 32.500 -0.379 0.000 0.719 1107 K HN 0.322 nan 8.250 nan 0.000 0.440 1108 F N 1.561 121.324 119.950 -0.312 0.000 2.134 1108 F HA -0.091 4.543 4.527 0.178 0.000 0.299 1108 F C 2.266 177.978 175.800 -0.146 0.000 1.097 1108 F CA 0.845 58.706 58.000 -0.231 0.000 1.264 1108 F CB -0.713 38.153 39.000 -0.223 0.000 1.001 1108 F HN -0.093 nan 8.300 nan 0.000 0.479 1109 L N -0.404 120.805 121.223 -0.024 0.000 2.131 1109 L HA -0.208 4.240 4.340 0.180 0.000 0.210 1109 L C 2.434 179.309 176.870 0.008 0.000 1.092 1109 L CA 1.482 56.329 54.840 0.011 0.000 0.759 1109 L CB -0.591 41.450 42.059 -0.030 0.000 0.903 1109 L HN 0.183 nan 8.230 nan 0.000 0.435 1110 E N 0.578 120.761 120.200 -0.028 0.000 2.077 1110 E HA -0.215 4.244 4.350 0.180 0.000 0.193 1110 E C 2.342 178.939 176.600 -0.005 0.000 0.989 1110 E CA 1.016 57.401 56.400 -0.024 0.000 0.800 1110 E CB 0.016 29.686 29.700 -0.051 0.000 0.746 1110 E HN 0.451 nan 8.360 nan 0.000 0.452 1111 L N 0.575 121.801 121.223 0.006 0.000 2.056 1111 L HA -0.160 4.288 4.340 0.180 0.000 0.207 1111 L C 2.569 179.470 176.870 0.050 0.000 1.078 1111 L CA 0.849 55.708 54.840 0.032 0.000 0.749 1111 L CB -0.360 41.739 42.059 0.066 0.000 0.901 1111 L HN 0.261 nan 8.230 nan 0.000 0.433 1112 I N -0.419 120.195 120.570 0.073 0.000 2.226 1112 I HA -0.141 4.138 4.170 0.180 0.000 0.245 1112 I C 1.413 177.552 176.117 0.038 0.000 1.100 1112 I CA 0.902 62.239 61.300 0.061 0.000 1.374 1112 I CB -0.788 37.261 38.000 0.082 0.000 1.057 1112 I HN 0.457 nan 8.210 nan 0.000 0.413 1121 V N 1.868 121.731 119.914 -0.085 0.000 2.515 1121 V HA 0.250 4.479 4.120 0.180 0.000 0.250 1121 V C 2.235 178.259 176.094 -0.115 0.000 1.058 1121 V CA 1.863 64.080 62.300 -0.138 0.000 1.064 1121 V CB -0.473 31.267 31.823 -0.139 0.000 0.675 1121 V HN 0.625 nan 8.190 nan 0.000 0.461 1122 L N -0.210 120.967 121.223 -0.076 0.000 2.005 1122 L HA -0.144 4.305 4.340 0.180 0.000 0.207 1122 L C 2.889 179.722 176.870 -0.061 0.000 1.072 1122 L CA 1.897 56.699 54.840 -0.065 0.000 0.744 1122 L CB -0.359 41.676 42.059 -0.040 0.000 0.895 1122 L HN 0.268 nan 8.230 nan 0.000 0.433 1123 R N -0.691 119.784 120.500 -0.043 0.000 2.115 1123 R HA -0.176 4.272 4.340 0.180 0.000 0.230 1123 R C 2.051 178.325 176.300 -0.042 0.000 1.111 1123 R CA 1.086 57.169 56.100 -0.028 0.000 0.976 1123 R CB -0.407 29.891 30.300 -0.002 0.000 0.870 1123 R HN 0.275 nan 8.270 nan 0.000 0.445 1124 L N 0.821 122.000 121.223 -0.074 0.000 2.027 1124 L HA -0.119 4.330 4.340 0.180 0.000 0.206 1124 L C 1.922 178.694 176.870 -0.165 0.000 1.074 1124 L CA 1.969 56.724 54.840 -0.142 0.000 0.745 1124 L CB -0.777 41.151 42.059 -0.218 0.000 0.898 1124 L HN 0.013 nan 8.230 nan 0.000 0.433 1125 T N -0.373 114.088 114.554 -0.154 0.000 2.684 1125 T HA -0.194 4.265 4.350 0.180 0.000 0.267 1125 T C 1.697 176.335 174.700 -0.105 0.000 1.036 1125 T CA 1.857 63.866 62.100 -0.152 0.000 1.148 1125 T CB -0.226 68.552 68.868 -0.150 0.000 0.863 1125 T HN 0.472 nan 8.240 nan 0.000 0.436 1126 E N 0.663 120.818 120.200 -0.075 0.000 2.106 1126 E HA -0.047 4.412 4.350 0.180 0.000 0.192 1126 E C 2.217 178.798 176.600 -0.031 0.000 0.984 1126 E CA 0.649 57.021 56.400 -0.048 0.000 0.806 1126 E CB -0.279 29.400 29.700 -0.035 0.000 0.750 1126 E HN 0.383 nan 8.360 nan 0.000 0.458 1127 L N 0.861 122.067 121.223 -0.028 0.000 2.012 1127 L HA -0.222 4.227 4.340 0.180 0.000 0.210 1127 L C 2.136 179.015 176.870 0.014 0.000 1.073 1127 L CA 1.384 56.226 54.840 0.003 0.000 0.748 1127 L CB -0.071 41.998 42.059 0.018 0.000 0.891 1127 L HN 0.142 nan 8.230 nan 0.000 0.431 1128 L N -0.620 120.596 121.223 -0.012 0.000 2.109 1128 L HA -0.109 4.340 4.340 0.180 0.000 0.207 1128 L C 2.682 179.566 176.870 0.023 0.000 1.086 1128 L CA 0.596 55.455 54.840 0.031 0.000 0.760 1128 L CB -0.653 41.404 42.059 -0.003 0.000 0.910 1128 L HN 0.265 nan 8.230 nan 0.000 0.437 1129 E N 0.672 120.859 120.200 -0.022 0.000 2.110 1129 E HA -0.176 4.283 4.350 0.180 0.000 0.193 1129 E C 2.099 178.693 176.600 -0.009 0.000 0.988 1129 E CA 1.010 57.394 56.400 -0.026 0.000 0.804 1129 E CB -0.144 29.528 29.700 -0.046 0.000 0.745 1129 E HN 0.490 nan 8.360 nan 0.000 0.458 1130 R N -0.423 120.076 120.500 -0.001 0.000 2.323 1130 R HA 0.039 4.487 4.340 0.180 0.000 0.198 1130 R C 1.147 177.458 176.300 0.018 0.000 0.988 1130 R CA 0.581 56.684 56.100 0.005 0.000 1.041 1130 R CB 0.212 30.515 30.300 0.005 0.000 0.926 1130 R HN 0.267 nan 8.270 nan 0.000 0.476 1131 G N 1.136 109.956 108.800 0.033 0.000 2.159 1131 G HA2 -0.255 3.814 3.960 0.180 0.000 0.227 1131 G HA3 -0.255 3.814 3.960 0.180 0.000 0.227 1131 G C -0.248 174.686 174.900 0.057 0.000 0.986 1131 G CA -0.372 44.757 45.100 0.048 0.000 0.651 1131 G HN 0.361 nan 8.290 nan 0.000 0.523 1132 E N 0.658 120.892 120.200 0.056 0.000 2.373 1132 E HA 0.522 4.980 4.350 0.180 0.000 0.267 1132 E C 0.524 177.163 176.600 0.065 0.000 1.032 1132 E CA -0.010 56.425 56.400 0.058 0.000 0.889 1132 E CB 0.642 30.379 29.700 0.061 0.000 0.984 1132 E HN 0.204 nan 8.360 nan 0.000 0.425 1133 R N 1.545 122.051 120.500 0.011 0.000 2.855 1133 R HA 0.412 4.860 4.340 0.180 0.000 0.266 1133 R C -0.423 175.713 176.300 -0.272 0.000 1.034 1133 R CA -1.084 54.935 56.100 -0.134 0.000 0.944 1133 R CB 0.718 30.968 30.300 -0.084 0.000 1.219 1133 R HN 0.433 nan 8.270 nan 0.000 0.474 1134 L N 3.646 124.466 121.223 -0.672 0.000 2.514 1134 L HA 0.084 4.533 4.340 0.180 0.000 0.280 1134 L C -1.513 175.261 176.870 -0.160 0.000 1.223 1134 L CA -0.853 53.545 54.840 -0.737 0.000 0.864 1134 L CB -0.010 41.262 42.059 -1.312 0.000 1.118 1134 L HN 0.266 nan 8.230 nan 0.000 0.494 1135 P HA 0.075 nan 4.420 nan 0.000 0.276 1135 P C -0.918 176.417 177.300 0.058 0.000 1.261 1135 P CA -0.731 62.382 63.100 0.022 0.000 0.800 1135 P CB 0.568 32.244 31.700 -0.040 0.000 1.066 1136 R N 1.614 121.857 120.500 -0.427 0.000 2.421 1136 R HA 0.203 4.651 4.340 0.180 0.000 0.305 1136 R C -1.946 174.234 176.300 -0.199 0.000 1.039 1136 R CA -1.206 54.484 56.100 -0.684 0.000 1.003 1136 R CB -0.668 28.971 30.300 -1.102 0.000 0.959 1136 R HN 0.345 nan 8.270 nan 0.000 0.427 1137 P HA -0.052 nan 4.420 nan 0.000 0.267 1137 P C -0.977 176.258 177.300 -0.108 0.000 1.200 1137 P CA -0.134 62.904 63.100 -0.103 0.000 0.772 1137 P CB 0.479 32.078 31.700 -0.167 0.000 0.855 1138 D N 2.155 122.503 120.400 -0.088 0.000 2.533 1138 D HA -0.080 4.668 4.640 0.180 0.000 0.236 1138 D C 0.416 176.674 176.300 -0.069 0.000 1.137 1138 D CA 0.818 54.774 54.000 -0.074 0.000 0.867 1138 D CB 0.069 40.833 40.800 -0.060 0.000 1.170 1138 D HN 0.326 nan 8.370 nan 0.000 0.474 1139 K N 0.819 121.176 120.400 -0.071 0.000 3.472 1139 K HA -0.223 4.205 4.320 0.180 0.000 0.315 1139 K C -0.233 176.312 176.600 -0.092 0.000 1.320 1139 K CA 0.626 56.872 56.287 -0.069 0.000 0.962 1139 K CB -2.299 30.170 32.500 -0.052 0.000 1.251 1139 K HN 0.528 nan 8.250 nan 0.000 0.443 1140 C N 2.265 121.504 119.300 -0.102 0.000 2.566 1140 C HA 0.293 4.862 4.460 0.180 0.000 0.393 1140 C C -1.874 173.048 174.990 -0.112 0.000 1.309 1140 C CA -1.788 57.163 59.018 -0.112 0.000 1.801 1140 C CB -0.287 27.403 27.740 -0.082 0.000 2.493 1140 C HN 0.151 nan 8.230 nan 0.000 0.575 1141 P HA 0.146 nan 4.420 nan 0.000 0.269 1141 P C 0.639 177.896 177.300 -0.073 0.000 1.215 1141 P CA -0.182 62.864 63.100 -0.090 0.000 0.780 1141 P CB 0.299 31.944 31.700 -0.093 0.000 0.898 1142 C N 0.857 120.100 119.300 -0.095 0.000 2.398 1142 C HA -0.132 4.436 4.460 0.180 0.000 0.276 1142 C C 2.415 177.119 174.990 -0.476 0.000 1.222 1142 C CA 0.904 59.782 59.018 -0.233 0.000 1.746 1142 C CB -1.361 26.242 27.740 -0.229 0.000 2.039 1142 C HN 0.617 nan 8.230 nan 0.000 0.470 1143 E N 0.635 120.661 120.200 -0.291 0.000 2.204 1143 E HA -0.098 4.360 4.350 0.180 0.000 0.194 1143 E C 2.267 178.846 176.600 -0.035 0.000 0.989 1143 E CA 0.845 57.139 56.400 -0.178 0.000 0.824 1143 E CB -0.381 29.328 29.700 0.015 0.000 0.756 1143 E HN 0.564 nan 8.360 nan 0.000 0.477 1144 V N 0.652 120.560 119.914 -0.010 0.000 2.379 1144 V HA -0.226 4.002 4.120 0.180 0.000 0.245 1144 V C 2.153 178.258 176.094 0.017 0.000 1.044 1144 V CA 1.363 63.669 62.300 0.010 0.000 1.036 1144 V CB -0.625 31.182 31.823 -0.026 0.000 0.664 1144 V HN 0.188 nan 8.190 nan 0.000 0.453 1145 Y N 0.936 121.172 120.300 -0.107 0.000 2.224 1145 Y HA -0.236 4.422 4.550 0.180 0.000 0.289 1145 Y C 2.530 178.432 175.900 0.004 0.000 1.146 1145 Y CA 1.756 59.818 58.100 -0.062 0.000 1.182 1145 Y CB -0.569 37.875 38.460 -0.027 0.000 0.983 1145 Y HN 0.443 nan 8.280 nan 0.000 0.524 1146 H N -1.078 117.951 119.070 -0.069 0.000 2.353 1146 H HA -0.196 4.468 4.556 0.180 0.000 0.300 1146 H C 2.378 177.583 175.328 -0.206 0.000 1.090 1146 H CA 1.080 57.041 56.048 -0.146 0.000 1.327 1146 H CB -0.186 29.554 29.762 -0.036 0.000 1.383 1146 H HN 0.354 nan 8.280 nan 0.000 0.508 1147 L N 0.429 121.636 121.223 -0.027 0.000 1.989 1147 L HA -0.249 4.199 4.340 0.180 0.000 0.211 1147 L C 2.405 179.111 176.870 -0.274 0.000 1.071 1147 L CA 1.311 56.098 54.840 -0.088 0.000 0.749 1147 L CB -0.177 41.870 42.059 -0.020 0.000 0.890 1147 L HN 0.329 nan 8.230 nan 0.000 0.431 1148 M N -0.693 118.645 119.600 -0.436 0.000 2.080 1148 M HA -0.291 4.297 4.480 0.180 0.000 0.260 1148 M C 2.269 177.801 176.300 -1.280 0.000 1.068 1148 M CA 1.952 56.691 55.300 -0.935 0.000 1.109 1148 M CB -0.291 31.735 32.600 -0.956 0.000 1.342 1148 M HN 0.168 nan 8.290 nan 0.000 0.405 1149 K N -0.186 119.714 120.400 -0.834 0.000 2.097 1149 K HA -0.119 4.309 4.320 0.180 0.000 0.206 1149 K C 1.605 178.015 176.600 -0.318 0.000 1.049 1149 K CA 1.100 57.093 56.287 -0.491 0.000 0.933 1149 K CB -0.327 31.951 32.500 -0.369 0.000 0.717 1149 K HN 0.339 nan 8.250 nan 0.000 0.442 1150 N N 1.006 119.533 118.700 -0.288 0.000 2.104 1150 N HA -0.147 4.702 4.740 0.180 0.000 0.190 1150 N C 1.771 177.180 175.510 -0.170 0.000 1.024 1150 N CA 1.106 54.056 53.050 -0.166 0.000 0.853 1150 N CB -0.672 37.746 38.487 -0.116 0.000 1.008 1150 N HN 0.202 nan 8.380 nan 0.000 0.424 1151 C N -0.475 118.632 119.300 -0.321 0.000 2.432 1151 C HA -0.026 4.542 4.460 0.180 0.000 0.282 1151 C C 1.409 176.262 174.990 -0.229 0.000 1.388 1151 C CA -0.278 58.568 59.018 -0.286 0.000 1.777 1151 C CB -1.098 26.412 27.740 -0.382 0.000 1.882 1151 C HN 0.535 nan 8.230 nan 0.000 0.520 1152 W N 1.388 122.475 121.300 -0.356 0.000 3.194 1152 W HA 0.357 5.123 4.660 0.177 0.000 0.408 1152 W C 0.662 177.129 176.519 -0.085 0.000 1.072 1152 W CA -0.848 56.116 57.345 -0.635 0.000 1.953 1152 W CB -1.084 27.810 29.460 -0.943 0.000 1.091 1152 W HN 0.324 nan 8.180 nan 0.000 0.699 1153 E N 0.346 120.655 120.200 0.182 0.000 2.414 1153 E HA -0.001 4.457 4.350 0.180 0.000 0.263 1153 E C 1.232 177.987 176.600 0.257 0.000 1.000 1153 E CA 0.836 57.335 56.400 0.164 0.000 0.914 1153 E CB 1.108 30.865 29.700 0.094 0.000 0.948 1153 E HN -0.094 nan 8.360 nan 0.000 0.444 1154 T N 3.636 118.295 114.554 0.174 0.000 2.746 1154 T HA -0.108 4.351 4.350 0.180 0.000 0.267 1154 T C 0.120 174.825 174.700 0.008 0.000 1.039 1154 T CA 1.138 63.306 62.100 0.113 0.000 1.142 1154 T CB -0.070 68.817 68.868 0.032 0.000 0.866 1154 T HN 0.397 nan 8.240 nan 0.000 0.444 1155 E N 1.186 121.372 120.200 -0.023 0.000 2.166 1155 E HA 0.380 4.838 4.350 0.180 0.000 0.279 1155 E C 1.055 177.672 176.600 0.027 0.000 1.095 1155 E CA -0.189 56.194 56.400 -0.029 0.000 0.888 1155 E CB 1.103 30.756 29.700 -0.078 0.000 1.041 1155 E HN 0.310 nan 8.360 nan 0.000 0.414 1156 A N 3.576 126.304 122.820 -0.154 0.000 1.917 1156 A HA -0.243 4.186 4.320 0.180 0.000 0.219 1156 A C 2.093 179.603 177.584 -0.124 0.000 1.182 1156 A CA 2.220 54.098 52.037 -0.266 0.000 0.633 1156 A CB -0.401 18.088 19.000 -0.851 0.000 0.819 1156 A HN 0.597 nan 8.150 nan 0.000 0.448 1157 S N -1.635 114.026 115.700 -0.064 0.000 2.507 1157 S HA -0.017 4.562 4.470 0.180 0.000 0.235 1157 S C 1.230 175.774 174.600 -0.093 0.000 0.988 1157 S CA 1.066 59.240 58.200 -0.043 0.000 0.944 1157 S CB -0.578 62.590 63.200 -0.053 0.000 0.762 1157 S HN 0.385 nan 8.310 nan 0.000 0.526 1158 F N 1.836 121.756 119.950 -0.051 0.000 2.749 1158 F HA 0.378 5.013 4.527 0.180 0.000 0.300 1158 F C 1.402 177.184 175.800 -0.030 0.000 1.103 1158 F CA -0.654 57.327 58.000 -0.032 0.000 1.342 1158 F CB 0.043 39.026 39.000 -0.028 0.000 1.098 1158 F HN -0.043 nan 8.300 nan 0.000 0.586 1159 R N 1.897 122.468 120.500 0.118 0.000 2.679 1159 R HA 0.193 4.641 4.340 0.180 0.000 0.269 1159 R C -2.196 174.100 176.300 -0.007 0.000 1.076 1159 R CA -1.581 54.549 56.100 0.050 0.000 1.160 1159 R CB -0.549 29.783 30.300 0.053 0.000 1.054 1159 R HN -0.093 nan 8.270 nan 0.000 0.507 1160 P HA -0.013 nan 4.420 nan 0.000 0.272 1160 P C -0.206 177.027 177.300 -0.111 0.000 1.223 1160 P CA -0.189 62.871 63.100 -0.067 0.000 0.784 1160 P CB 0.566 32.221 31.700 -0.076 0.000 0.923 1161 T N -1.456 113.048 114.554 -0.083 0.000 2.849 1161 T HA 0.225 4.684 4.350 0.180 0.000 0.284 1161 T C 1.071 175.693 174.700 -0.131 0.000 1.004 1161 T CA -0.274 61.781 62.100 -0.075 0.000 1.021 1161 T CB 0.056 68.930 68.868 0.010 0.000 1.013 1161 T HN 0.094 nan 8.240 nan 0.000 0.527 1162 F N 0.584 120.517 119.950 -0.029 0.000 2.171 1162 F HA 0.014 4.651 4.527 0.184 0.000 0.300 1162 F C 2.672 178.409 175.800 -0.105 0.000 1.090 1162 F CA 1.168 59.084 58.000 -0.140 0.000 1.293 1162 F CB -0.518 38.349 39.000 -0.221 0.000 1.013 1162 F HN 0.611 nan 8.300 nan 0.000 0.486 1163 E N 0.242 120.512 120.200 0.116 0.000 2.085 1163 E HA -0.199 4.260 4.350 0.180 0.000 0.194 1163 E C 1.906 178.525 176.600 0.032 0.000 0.994 1163 E CA 1.125 57.562 56.400 0.063 0.000 0.801 1163 E CB -0.609 29.122 29.700 0.051 0.000 0.743 1163 E HN 0.431 nan 8.360 nan 0.000 0.453 1164 N N 0.725 119.431 118.700 0.010 0.000 2.166 1164 N HA -0.105 4.744 4.740 0.180 0.000 0.186 1164 N C 2.081 177.587 175.510 -0.006 0.000 1.019 1164 N CA 0.628 53.676 53.050 -0.004 0.000 0.856 1164 N CB -0.304 38.171 38.487 -0.021 0.000 0.993 1164 N HN 0.185 nan 8.380 nan 0.000 0.426 1165 L N 0.499 121.708 121.223 -0.024 0.000 2.217 1165 L HA 0.005 4.454 4.340 0.180 0.000 0.211 1165 L C 2.041 178.911 176.870 -0.000 0.000 1.107 1165 L CA 0.409 55.231 54.840 -0.029 0.000 0.783 1165 L CB -0.219 41.772 42.059 -0.113 0.000 0.919 1165 L HN 0.076 nan 8.230 nan 0.000 0.442 1166 I N 0.143 120.718 120.570 0.009 0.000 2.099 1166 I HA -0.220 4.059 4.170 0.180 0.000 0.239 1166 I C -0.332 175.804 176.117 0.032 0.000 1.066 1166 I CA 1.527 62.838 61.300 0.019 0.000 1.324 1166 I CB -1.523 36.494 38.000 0.028 0.000 1.037 1166 I HN 0.202 nan 8.210 nan 0.000 0.401 1167 P HA -0.132 nan 4.420 nan 0.000 0.217 1167 P C 1.854 179.178 177.300 0.041 0.000 1.150 1167 P CA 1.576 64.697 63.100 0.035 0.000 0.832 1167 P CB -0.049 31.668 31.700 0.028 0.000 0.787 1168 I N -1.354 119.239 120.570 0.039 0.000 2.179 1168 I HA -0.224 4.054 4.170 0.180 0.000 0.242 1168 I C 2.353 178.512 176.117 0.070 0.000 1.088 1168 I CA 1.347 62.675 61.300 0.048 0.000 1.357 1168 I CB -0.651 37.375 38.000 0.042 0.000 1.051 1168 I HN -0.132 nan 8.210 nan 0.000 0.409 1169 L N 0.244 121.512 121.223 0.076 0.000 2.093 1169 L HA -0.203 4.245 4.340 0.180 0.000 0.208 1169 L C 2.560 179.500 176.870 0.117 0.000 1.085 1169 L CA 1.354 56.255 54.840 0.102 0.000 0.755 1169 L CB -0.491 41.627 42.059 0.099 0.000 0.904 1169 L HN 0.158 nan 8.230 nan 0.000 0.435 1170 K N -0.554 119.903 120.400 0.093 0.000 2.032 1170 K HA -0.172 4.257 4.320 0.180 0.000 0.209 1170 K C 2.072 178.747 176.600 0.124 0.000 1.048 1170 K CA 2.008 58.368 56.287 0.121 0.000 0.927 1170 K CB -0.302 32.247 32.500 0.083 0.000 0.712 1170 K HN 0.302 nan 8.250 nan 0.000 0.441 1171 T N 0.898 115.498 114.554 0.077 0.000 2.708 1171 T HA -0.112 4.346 4.350 0.180 0.000 0.266 1171 T C 2.003 176.721 174.700 0.030 0.000 1.037 1171 T CA 1.330 63.453 62.100 0.038 0.000 1.146 1171 T CB -0.184 68.700 68.868 0.027 0.000 0.865 1171 T HN -0.045 nan 8.240 nan 0.000 0.435 1172 V N 1.270 121.235 119.914 0.085 0.000 2.427 1172 V HA -0.175 4.053 4.120 0.180 0.000 0.248 1172 V C 2.350 178.567 176.094 0.205 0.000 1.051 1172 V CA 1.580 63.962 62.300 0.137 0.000 1.048 1172 V CB -0.783 31.169 31.823 0.216 0.000 0.666 1172 V HN 0.664 nan 8.190 nan 0.000 0.456 1173 H N 0.544 119.669 119.070 0.092 0.000 2.290 1173 H HA -0.174 4.491 4.556 0.182 0.000 0.298 1173 H C 2.264 177.604 175.328 0.019 0.000 1.087 1173 H CA 1.918 58.003 56.048 0.062 0.000 1.291 1173 H CB 0.216 29.989 29.762 0.019 0.000 1.369 1173 H HN 0.393 nan 8.280 nan 0.000 0.492 1174 E N 0.965 121.014 120.200 -0.253 0.000 2.106 1174 E HA -0.152 4.306 4.350 0.180 0.000 0.192 1174 E C 2.327 178.785 176.600 -0.237 0.000 0.984 1174 E CA 0.554 56.764 56.400 -0.317 0.000 0.806 1174 E CB -0.189 29.428 29.700 -0.139 0.000 0.750 1174 E HN 0.526 nan 8.360 nan 0.000 0.458 1175 K N 0.263 120.543 120.400 -0.202 0.000 2.032 1175 K HA -0.179 4.250 4.320 0.180 0.000 0.209 1175 K C 1.522 177.908 176.600 -0.357 0.000 1.048 1175 K CA 1.372 57.473 56.287 -0.310 0.000 0.927 1175 K CB -0.157 32.076 32.500 -0.445 0.000 0.712 1175 K HN 0.079 nan 8.250 nan 0.000 0.441 1176 Y N 0.808 121.050 120.300 -0.097 0.000 2.490 1176 Y HA 0.078 4.736 4.550 0.181 0.000 0.281 1176 Y C -0.056 175.770 175.900 -0.123 0.000 1.174 1176 Y CA -0.167 57.886 58.100 -0.078 0.000 1.295 1176 Y CB 0.195 38.632 38.460 -0.039 0.000 1.062 1176 Y HN 0.092 nan 8.280 nan 0.000 0.522 1177 R N -0.136 120.284 120.500 -0.135 0.000 2.254 1177 R HA 0.328 4.777 4.340 0.180 0.000 0.318 1177 R C -0.624 175.509 176.300 -0.279 0.000 1.031 1177 R CA -0.521 55.404 56.100 -0.291 0.000 0.905 1177 R CB -0.213 29.796 30.300 -0.485 0.000 1.050 1177 R HN 0.136 nan 8.270 nan 0.000 0.456 1178 H N 0.000 119.060 119.070 -0.016 0.000 2.539 1178 H HA 0.000 4.665 4.556 0.181 0.000 0.296 1178 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 1178 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 1178 H HN 0.000 nan 8.280 nan 0.000 0.496