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 1m8z_1_A DATA FIRST_RESID 828 DATA SEQUENCE GRSRLLEDFR NNRYPNLQLR EIAGHIMEFS QDQHGSRFIQ LKLERATPAE DATA SEQUENCE RQLVFNEILQ AAYQLMVDVF GNYVIQKFFE FGSLEQKLAL AERIRGHVLS DATA SEQUENCE LALQMYGCRV IQKALEFIPS DQQNEMVREL DGHVLKCVKD QNGNHVVQKC DATA SEQUENCE IECVQPQSLQ FIIDAFKGQV FALSTHPYGC RVIQRILEHC LPDQTLPILE DATA SEQUENCE ELHQHTEQLV QDQYGNYVIQ HVLEHGRPED KSKIVAEIRG NVLVLSQHKF DATA SEQUENCE ASNVVEKCVT HASRTERAVL IDEVCTMNDG PHSALYTMMK DQYANYVVQK DATA SEQUENCE MIDVAEPGQR KIVMHKIRPH IATLRKYTYG KHILAKLEK 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 828 G HA2 0.000 nan 3.960 nan 0.000 0.244 828 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 828 G C 0.000 174.915 174.900 0.024 0.000 0.946 828 G CA 0.000 45.111 45.100 0.018 0.000 0.502 829 R N 0.199 120.711 120.500 0.021 0.000 2.784 829 R HA 0.426 4.766 4.340 -0.001 0.000 0.266 829 R C 1.126 177.458 176.300 0.054 0.000 1.044 829 R CA 0.424 56.541 56.100 0.028 0.000 1.151 829 R CB 0.509 30.811 30.300 0.004 0.000 1.037 829 R HN 0.720 nan 8.270 nan 0.000 0.478 830 S N 0.682 116.438 115.700 0.094 0.000 2.584 830 S HA 0.019 4.488 4.470 -0.001 0.000 0.270 830 S C 1.056 175.734 174.600 0.130 0.000 1.346 830 S CA -0.595 57.694 58.200 0.149 0.000 1.018 830 S CB 1.291 64.675 63.200 0.306 0.000 0.899 830 S HN 0.710 nan 8.310 nan 0.000 0.542 831 R N 0.383 120.965 120.500 0.136 0.000 2.092 831 R HA 0.007 4.347 4.340 -0.001 0.000 0.231 831 R C 1.961 178.344 176.300 0.138 0.000 1.119 831 R CA 1.485 57.651 56.100 0.109 0.000 0.970 831 R CB -1.160 29.201 30.300 0.101 0.000 0.864 831 R HN 0.694 nan 8.270 nan 0.000 0.440 832 L N 0.058 121.380 121.223 0.165 0.000 2.046 832 L HA -0.019 4.320 4.340 -0.001 0.000 0.208 832 L C 1.939 178.944 176.870 0.225 0.000 1.077 832 L CA 1.625 56.554 54.840 0.148 0.000 0.747 832 L CB -0.723 41.229 42.059 -0.179 0.000 0.896 832 L HN 0.383 nan 8.230 nan 0.000 0.432 833 L N -0.472 120.840 121.223 0.148 0.000 2.093 833 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 833 L C 2.423 179.275 176.870 -0.030 0.000 1.085 833 L CA 1.928 56.686 54.840 -0.138 0.000 0.755 833 L CB -0.760 41.103 42.059 -0.326 0.000 0.904 833 L HN 0.445 nan 8.230 nan 0.000 0.435 834 E N -0.210 119.997 120.200 0.012 0.000 2.077 834 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 834 E C 1.820 178.408 176.600 -0.021 0.000 0.989 834 E CA 1.756 58.149 56.400 -0.013 0.000 0.800 834 E CB -0.245 29.455 29.700 0.001 0.000 0.746 834 E HN 0.523 nan 8.360 nan 0.000 0.452 835 D N -0.556 119.868 120.400 0.040 0.000 2.117 835 D HA -0.144 4.496 4.640 -0.001 0.000 0.198 835 D C 1.667 177.965 176.300 -0.003 0.000 0.982 835 D CA 0.898 54.891 54.000 -0.011 0.000 0.828 835 D CB -0.461 40.365 40.800 0.044 0.000 0.967 835 D HN 0.259 nan 8.370 nan 0.000 0.464 836 F N 2.057 122.038 119.950 0.052 0.000 2.095 836 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 836 F C 2.197 177.938 175.800 -0.099 0.000 1.104 836 F CA 1.451 59.471 58.000 0.035 0.000 1.232 836 F CB -0.160 38.841 39.000 0.002 0.000 0.987 836 F HN -0.209 nan 8.300 nan 0.000 0.475 837 R N 0.040 120.296 120.500 -0.408 0.000 2.152 837 R HA -0.106 4.233 4.340 -0.001 0.000 0.232 837 R C 1.023 177.065 176.300 -0.430 0.000 1.117 837 R CA 1.213 57.009 56.100 -0.507 0.000 0.981 837 R CB -0.424 29.734 30.300 -0.237 0.000 0.870 837 R HN 0.289 nan 8.270 nan 0.000 0.451 838 N N 0.891 119.409 118.700 -0.302 0.000 2.313 838 N HA 0.018 4.758 4.740 -0.001 0.000 0.207 838 N C -0.675 174.678 175.510 -0.261 0.000 1.141 838 N CA 0.195 53.097 53.050 -0.246 0.000 0.830 838 N CB 0.206 38.589 38.487 -0.173 0.000 1.008 838 N HN 0.189 nan 8.380 nan 0.000 0.481 839 N N -0.232 118.266 118.700 -0.336 0.000 2.747 839 N HA -0.225 4.514 4.740 -0.001 0.000 0.249 839 N C 0.954 176.324 175.510 -0.234 0.000 1.107 839 N CA 0.378 53.262 53.050 -0.278 0.000 0.707 839 N CB -0.771 37.581 38.487 -0.224 0.000 1.054 839 N HN 0.338 nan 8.380 nan 0.000 0.555 840 R N -0.038 120.272 120.500 -0.317 0.000 2.153 840 R HA -0.010 4.330 4.340 -0.001 0.000 0.218 840 R C -0.438 175.537 176.300 -0.540 0.000 1.072 840 R CA 1.067 56.870 56.100 -0.496 0.000 0.990 840 R CB 0.172 30.009 30.300 -0.771 0.000 0.889 840 R HN 0.327 nan 8.270 nan 0.000 0.452 841 Y N 0.759 121.056 120.300 -0.004 0.000 2.686 841 Y HA 0.328 4.878 4.550 -0.000 0.000 0.331 841 Y C -1.676 174.258 175.900 0.057 0.000 0.996 841 Y CA -2.891 55.231 58.100 0.036 0.000 1.293 841 Y CB 1.684 40.187 38.460 0.070 0.000 1.092 841 Y HN 0.069 nan 8.280 nan 0.000 0.524 842 P HA -0.027 nan 4.420 nan 0.000 0.233 842 P C -0.252 177.140 177.300 0.152 0.000 1.167 842 P CA 0.985 64.157 63.100 0.119 0.000 0.770 842 P CB 0.511 32.246 31.700 0.058 0.000 0.837 843 N N -0.578 118.222 118.700 0.166 0.000 2.497 843 N HA 0.171 4.910 4.740 -0.001 0.000 0.284 843 N C -0.375 175.220 175.510 0.141 0.000 1.459 843 N CA -0.444 52.690 53.050 0.140 0.000 0.899 843 N CB 0.056 38.597 38.487 0.090 0.000 1.316 843 N HN -0.029 nan 8.380 nan 0.000 0.500 844 L N 1.328 122.661 121.223 0.184 0.000 2.525 844 L HA 0.072 4.412 4.340 -0.001 0.000 0.278 844 L C -0.196 176.805 176.870 0.219 0.000 1.218 844 L CA 0.830 55.717 54.840 0.077 0.000 0.878 844 L CB 0.383 42.382 42.059 -0.100 0.000 1.127 844 L HN 0.189 nan 8.230 nan 0.000 0.492 845 Q N 3.923 123.781 119.800 0.096 0.000 2.351 845 Q HA 0.310 4.650 4.340 -0.001 0.000 0.273 845 Q C 0.918 176.957 176.000 0.065 0.000 1.077 845 Q CA -0.730 55.130 55.803 0.096 0.000 0.843 845 Q CB 1.706 30.446 28.738 0.004 0.000 1.367 845 Q HN 0.709 nan 8.270 nan 0.000 0.449 846 L N 0.808 122.031 121.223 0.000 0.000 2.043 846 L HA -0.258 4.082 4.340 -0.001 0.000 0.212 846 L C 2.342 179.171 176.870 -0.070 0.000 1.075 846 L CA 1.897 56.710 54.840 -0.045 0.000 0.752 846 L CB -0.392 41.609 42.059 -0.097 0.000 0.891 846 L HN 0.634 nan 8.230 nan 0.000 0.432 847 R N 0.454 120.918 120.500 -0.060 0.000 2.152 847 R HA -0.186 4.153 4.340 -0.001 0.000 0.232 847 R C 1.561 177.809 176.300 -0.087 0.000 1.117 847 R CA 1.583 57.647 56.100 -0.060 0.000 0.981 847 R CB -0.543 29.729 30.300 -0.045 0.000 0.870 847 R HN 0.431 nan 8.270 nan 0.000 0.451 848 E N 1.299 121.426 120.200 -0.121 0.000 2.427 848 E HA -0.015 4.334 4.350 -0.001 0.000 0.196 848 E C 1.379 177.815 176.600 -0.274 0.000 1.028 848 E CA 0.767 57.057 56.400 -0.184 0.000 0.864 848 E CB 0.104 29.674 29.700 -0.217 0.000 0.813 848 E HN 0.665 nan 8.360 nan 0.000 0.514 849 I N -2.669 117.720 120.570 -0.302 0.000 3.884 849 I HA 0.365 4.535 4.170 -0.001 0.000 0.330 849 I C 0.547 176.567 176.117 -0.162 0.000 1.451 849 I CA -0.773 60.254 61.300 -0.454 0.000 1.165 849 I CB 0.227 37.677 38.000 -0.917 0.000 1.097 849 I HN -0.244 nan 8.210 nan 0.000 0.404 850 A N 1.561 124.343 122.820 -0.063 0.000 2.565 850 A HA 0.379 4.699 4.320 -0.001 0.000 0.237 850 A C 1.663 179.316 177.584 0.114 0.000 1.053 850 A CA 0.916 52.959 52.037 0.010 0.000 0.755 850 A CB -0.556 18.443 19.000 -0.003 0.000 0.980 850 A HN 1.216 nan 8.150 nan 0.000 0.506 851 G N 1.284 110.105 108.800 0.036 0.000 2.234 851 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.260 851 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.260 851 G C 0.419 175.244 174.900 -0.125 0.000 0.987 851 G CA 1.185 46.255 45.100 -0.050 0.000 0.625 851 G HN 1.173 nan 8.290 nan 0.000 0.532 852 H N -0.505 118.545 119.070 -0.033 0.000 2.674 852 H HA 0.516 5.071 4.556 -0.001 0.000 0.274 852 H C 2.253 177.623 175.328 0.071 0.000 1.121 852 H CA -0.042 56.035 56.048 0.048 0.000 1.132 852 H CB 0.100 29.912 29.762 0.084 0.000 1.606 852 H HN 0.415 nan 8.280 nan 0.000 0.558 853 I N -0.006 120.621 120.570 0.095 0.000 2.252 853 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 853 I C 1.790 177.991 176.117 0.140 0.000 1.102 853 I CA 1.010 62.358 61.300 0.079 0.000 1.385 853 I CB -0.069 37.948 38.000 0.027 0.000 1.064 853 I HN 0.314 nan 8.210 nan 0.000 0.414 854 M N 0.036 119.697 119.600 0.101 0.000 2.132 854 M HA -0.205 4.274 4.480 -0.001 0.000 0.263 854 M C 2.250 178.630 176.300 0.134 0.000 1.065 854 M CA 1.634 56.988 55.300 0.090 0.000 1.122 854 M CB -1.095 31.531 32.600 0.043 0.000 1.365 854 M HN 0.292 nan 8.290 nan 0.000 0.411 855 E N -0.238 120.063 120.200 0.168 0.000 2.051 855 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 855 E C 1.965 178.692 176.600 0.212 0.000 0.991 855 E CA 1.230 57.734 56.400 0.175 0.000 0.799 855 E CB -0.034 29.780 29.700 0.191 0.000 0.748 855 E HN 0.297 nan 8.360 nan 0.000 0.449 856 F N 1.163 121.156 119.950 0.071 0.000 2.126 856 F HA -0.178 4.349 4.527 0.001 0.000 0.299 856 F C 2.761 178.605 175.800 0.073 0.000 1.096 856 F CA 1.373 59.404 58.000 0.052 0.000 1.255 856 F CB -0.461 38.548 39.000 0.016 0.000 0.997 856 F HN -0.001 nan 8.300 nan 0.000 0.479 857 S N -0.830 115.037 115.700 0.279 0.000 2.419 857 S HA -0.230 4.240 4.470 -0.001 0.000 0.235 857 S C 1.630 176.350 174.600 0.201 0.000 1.019 857 S CA 1.226 59.555 58.200 0.215 0.000 0.982 857 S CB -0.390 62.914 63.200 0.174 0.000 0.789 857 S HN 0.510 nan 8.310 nan 0.000 0.490 858 Q N 0.224 120.126 119.800 0.169 0.000 2.319 858 Q HA 0.198 4.538 4.340 -0.001 0.000 0.202 858 Q C -0.286 175.832 176.000 0.197 0.000 0.896 858 Q CA -0.086 55.828 55.803 0.185 0.000 0.942 858 Q CB 0.292 29.102 28.738 0.120 0.000 1.083 858 Q HN 0.411 nan 8.270 nan 0.000 0.510 859 D N -0.036 120.401 120.400 0.062 0.000 2.175 859 D HA -0.011 4.629 4.640 -0.001 0.000 0.248 859 D C 0.850 176.877 176.300 -0.456 0.000 1.047 859 D CA -0.209 53.720 54.000 -0.118 0.000 0.883 859 D CB 1.231 41.944 40.800 -0.146 0.000 1.180 859 D HN -0.054 nan 8.370 nan 0.000 0.438 860 Q N 2.134 121.334 119.800 -0.999 0.000 2.096 860 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 860 Q C 0.844 176.315 176.000 -0.881 0.000 0.982 860 Q CA 1.579 56.350 55.803 -1.719 0.000 0.850 860 Q CB 0.080 27.915 28.738 -1.506 0.000 0.901 860 Q HN 0.658 nan 8.270 nan 0.000 0.422 861 H N -1.667 117.236 119.070 -0.278 0.000 2.431 861 H HA 0.101 4.656 4.556 -0.002 0.000 0.295 861 H C 2.004 177.443 175.328 0.185 0.000 1.038 861 H CA 1.038 57.072 56.048 -0.023 0.000 1.360 861 H CB -0.266 29.490 29.762 -0.010 0.000 1.433 861 H HN 0.470 nan 8.280 nan 0.000 0.536 862 G N 0.257 109.145 108.800 0.145 0.000 2.422 862 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 862 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 862 G C 2.028 177.086 174.900 0.265 0.000 1.146 862 G CA 1.143 46.317 45.100 0.124 0.000 0.769 862 G HN 0.406 nan 8.290 nan 0.000 0.547 863 S N 0.114 115.891 115.700 0.129 0.000 2.368 863 S HA -0.104 4.365 4.470 -0.001 0.000 0.224 863 S C 2.453 177.131 174.600 0.129 0.000 1.029 863 S CA 1.596 59.893 58.200 0.161 0.000 0.988 863 S CB -0.211 63.104 63.200 0.192 0.000 0.838 863 S HN 0.301 nan 8.310 nan 0.000 0.462 864 R N 0.453 121.002 120.500 0.082 0.000 2.096 864 R HA -0.015 4.325 4.340 -0.001 0.000 0.235 864 R C 1.911 178.283 176.300 0.121 0.000 1.127 864 R CA 1.828 57.962 56.100 0.057 0.000 0.968 864 R CB -1.305 29.026 30.300 0.051 0.000 0.861 864 R HN 0.560 nan 8.270 nan 0.000 0.440 865 F N 0.269 120.270 119.950 0.085 0.000 2.095 865 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 865 F C 1.802 177.584 175.800 -0.031 0.000 1.104 865 F CA 1.714 59.743 58.000 0.049 0.000 1.232 865 F CB -0.278 38.685 39.000 -0.061 0.000 0.987 865 F HN 0.017 nan 8.300 nan 0.000 0.475 866 I N 0.128 120.678 120.570 -0.034 0.000 2.252 866 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 866 I C 2.424 178.412 176.117 -0.214 0.000 1.102 866 I CA 1.377 62.571 61.300 -0.177 0.000 1.385 866 I CB -0.682 37.345 38.000 0.044 0.000 1.064 866 I HN 0.259 nan 8.210 nan 0.000 0.414 867 Q N 0.619 120.357 119.800 -0.104 0.000 2.045 867 Q HA -0.235 4.105 4.340 -0.001 0.000 0.206 867 Q C 2.366 178.240 176.000 -0.210 0.000 0.991 867 Q CA 1.665 57.401 55.803 -0.112 0.000 0.851 867 Q CB -0.259 28.451 28.738 -0.047 0.000 0.911 867 Q HN 0.512 nan 8.270 nan 0.000 0.418 868 L N 0.360 121.456 121.223 -0.212 0.000 2.056 868 L HA -0.183 4.156 4.340 -0.001 0.000 0.207 868 L C 2.388 179.054 176.870 -0.340 0.000 1.078 868 L CA 0.847 55.542 54.840 -0.242 0.000 0.749 868 L CB -0.375 41.585 42.059 -0.165 0.000 0.901 868 L HN 0.117 nan 8.230 nan 0.000 0.433 869 K N 0.350 120.486 120.400 -0.441 0.000 2.097 869 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 869 K C 2.095 178.456 176.600 -0.398 0.000 1.050 869 K CA 1.186 57.200 56.287 -0.455 0.000 0.938 869 K CB -0.432 31.691 32.500 -0.629 0.000 0.718 869 K HN 0.310 nan 8.250 nan 0.000 0.442 870 L N 0.910 121.885 121.223 -0.415 0.000 2.191 870 L HA -0.165 4.175 4.340 -0.001 0.000 0.212 870 L C 2.192 178.711 176.870 -0.585 0.000 1.103 870 L CA 1.042 55.615 54.840 -0.446 0.000 0.769 870 L CB -0.337 41.429 42.059 -0.488 0.000 0.908 870 L HN 0.244 nan 8.230 nan 0.000 0.438 871 E N 0.403 120.159 120.200 -0.740 0.000 2.118 871 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 871 E C 1.481 177.654 176.600 -0.712 0.000 0.992 871 E CA 1.204 56.886 56.400 -1.195 0.000 0.804 871 E CB 0.115 29.300 29.700 -0.859 0.000 0.741 871 E HN 0.542 nan 8.360 nan 0.000 0.458 872 R N -0.804 119.442 120.500 -0.424 0.000 2.600 872 R HA 0.475 4.814 4.340 -0.001 0.000 0.392 872 R C 0.011 176.194 176.300 -0.194 0.000 1.032 872 R CA -0.197 55.749 56.100 -0.255 0.000 1.139 872 R CB 0.626 30.811 30.300 -0.192 0.000 1.400 872 R HN -0.105 nan 8.270 nan 0.000 0.566 873 A N 1.866 124.554 122.820 -0.220 0.000 2.366 873 A HA 0.351 4.670 4.320 -0.001 0.000 0.249 873 A C 0.648 178.166 177.584 -0.110 0.000 1.084 873 A CA -0.026 51.914 52.037 -0.161 0.000 0.794 873 A CB 0.421 19.315 19.000 -0.177 0.000 1.034 873 A HN 0.446 nan 8.150 nan 0.000 0.491 874 T N -0.862 113.646 114.554 -0.077 0.000 2.813 874 T HA 0.338 4.687 4.350 -0.001 0.000 0.297 874 T C -1.975 172.702 174.700 -0.039 0.000 1.036 874 T CA -0.979 61.092 62.100 -0.049 0.000 1.044 874 T CB 0.448 69.294 68.868 -0.036 0.000 0.993 874 T HN 0.329 nan 8.240 nan 0.000 0.535 875 P HA -0.005 nan 4.420 nan 0.000 0.218 875 P C 1.579 178.878 177.300 -0.002 0.000 1.148 875 P CA 1.307 64.400 63.100 -0.013 0.000 0.822 875 P CB -0.264 31.429 31.700 -0.011 0.000 0.784 876 A N -0.018 122.799 122.820 -0.005 0.000 1.930 876 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 876 A C 2.097 179.687 177.584 0.011 0.000 1.175 876 A CA 1.496 53.535 52.037 0.003 0.000 0.627 876 A CB -1.064 17.934 19.000 -0.003 0.000 0.815 876 A HN 0.181 nan 8.150 nan 0.000 0.443 877 E N -0.303 119.893 120.200 -0.007 0.000 2.110 877 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 877 E C 2.285 178.897 176.600 0.019 0.000 0.988 877 E CA 1.027 57.420 56.400 -0.012 0.000 0.804 877 E CB -0.194 29.477 29.700 -0.049 0.000 0.745 877 E HN 0.522 nan 8.360 nan 0.000 0.458 878 R N 0.602 121.116 120.500 0.025 0.000 2.081 878 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 878 R C 2.403 178.868 176.300 0.274 0.000 1.131 878 R CA 1.324 57.489 56.100 0.109 0.000 0.960 878 R CB -0.237 30.098 30.300 0.059 0.000 0.856 878 R HN 0.073 nan 8.270 nan 0.000 0.436 879 Q N 1.251 121.146 119.800 0.158 0.000 2.167 879 Q HA -0.060 4.279 4.340 -0.001 0.000 0.202 879 Q C 1.926 178.028 176.000 0.170 0.000 0.970 879 Q CA 1.331 57.229 55.803 0.159 0.000 0.855 879 Q CB -0.158 28.619 28.738 0.066 0.000 0.911 879 Q HN 0.344 nan 8.270 nan 0.000 0.438 880 L N -1.045 120.247 121.223 0.115 0.000 2.093 880 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 880 L C 2.214 179.143 176.870 0.099 0.000 1.085 880 L CA 0.825 55.712 54.840 0.078 0.000 0.755 880 L CB -0.530 41.552 42.059 0.037 0.000 0.904 880 L HN 0.102 nan 8.230 nan 0.000 0.435 881 V N -0.486 119.524 119.914 0.160 0.000 2.307 881 V HA -0.304 3.815 4.120 -0.001 0.000 0.245 881 V C 2.245 178.454 176.094 0.191 0.000 1.045 881 V CA 1.862 64.277 62.300 0.192 0.000 1.024 881 V CB -0.567 31.428 31.823 0.287 0.000 0.651 881 V HN 0.291 nan 8.190 nan 0.000 0.449 882 F N 1.530 121.529 119.950 0.081 0.000 2.102 882 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 882 F C 2.215 177.910 175.800 -0.174 0.000 1.105 882 F CA 2.290 60.136 58.000 -0.257 0.000 1.239 882 F CB -0.403 38.363 39.000 -0.391 0.000 0.991 882 F HN 0.207 nan 8.300 nan 0.000 0.474 883 N N -0.291 118.432 118.700 0.039 0.000 2.272 883 N HA -0.233 4.506 4.740 -0.001 0.000 0.185 883 N C 1.699 177.142 175.510 -0.111 0.000 1.014 883 N CA 1.252 54.283 53.050 -0.032 0.000 0.870 883 N CB -0.213 38.294 38.487 0.034 0.000 0.975 883 N HN 0.449 nan 8.380 nan 0.000 0.433 884 E N 0.611 120.756 120.200 -0.091 0.000 2.230 884 E HA -0.042 4.308 4.350 -0.001 0.000 0.192 884 E C 1.713 178.234 176.600 -0.131 0.000 0.987 884 E CA 0.517 56.867 56.400 -0.084 0.000 0.841 884 E CB 0.227 29.906 29.700 -0.034 0.000 0.783 884 E HN 0.548 nan 8.360 nan 0.000 0.481 885 I N -2.143 118.291 120.570 -0.226 0.000 3.854 885 I HA 0.075 4.244 4.170 -0.001 0.000 0.312 885 I C 1.998 177.894 176.117 -0.369 0.000 1.273 885 I CA -0.140 61.013 61.300 -0.244 0.000 1.298 885 I CB 0.015 37.897 38.000 -0.197 0.000 1.071 885 I HN 0.018 nan 8.210 nan 0.000 0.428 886 L N 2.089 122.960 121.223 -0.586 0.000 1.997 886 L HA -0.287 4.052 4.340 -0.001 0.000 0.216 886 L C 2.621 179.329 176.870 -0.271 0.000 1.074 886 L CA 2.227 56.717 54.840 -0.584 0.000 0.763 886 L CB -0.912 40.788 42.059 -0.599 0.000 0.890 886 L HN 0.350 nan 8.230 nan 0.000 0.434 887 Q N -0.830 118.858 119.800 -0.187 0.000 2.197 887 Q HA -0.119 4.220 4.340 -0.001 0.000 0.207 887 Q C 1.321 177.276 176.000 -0.075 0.000 0.984 887 Q CA 1.499 57.240 55.803 -0.104 0.000 0.869 887 Q CB -0.298 28.392 28.738 -0.080 0.000 0.906 887 Q HN 0.688 nan 8.270 nan 0.000 0.426 888 A N -0.585 122.185 122.820 -0.083 0.000 2.701 888 A HA 0.564 4.883 4.320 -0.001 0.000 0.297 888 A C 1.392 178.957 177.584 -0.031 0.000 1.197 888 A CA 0.349 52.364 52.037 -0.036 0.000 0.963 888 A CB 0.114 19.099 19.000 -0.026 0.000 1.175 888 A HN 0.264 nan 8.150 nan 0.000 0.531 889 A N -0.555 122.223 122.820 -0.068 0.000 1.940 889 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 889 A C 1.843 179.426 177.584 -0.000 0.000 1.176 889 A CA 1.822 53.814 52.037 -0.074 0.000 0.631 889 A CB -0.759 18.163 19.000 -0.130 0.000 0.814 889 A HN 0.768 nan 8.150 nan 0.000 0.446 890 Y N 0.191 120.456 120.300 -0.058 0.000 2.224 890 Y HA -0.272 4.277 4.550 -0.001 0.000 0.289 890 Y C 2.634 178.509 175.900 -0.041 0.000 1.146 890 Y CA 2.342 60.411 58.100 -0.052 0.000 1.182 890 Y CB -0.212 38.184 38.460 -0.105 0.000 0.983 890 Y HN 0.524 nan 8.280 nan 0.000 0.524 891 Q N -0.031 119.842 119.800 0.121 0.000 2.124 891 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 891 Q C 2.049 178.042 176.000 -0.011 0.000 0.977 891 Q CA 1.813 57.656 55.803 0.066 0.000 0.850 891 Q CB -0.221 28.552 28.738 0.057 0.000 0.901 891 Q HN 0.604 nan 8.270 nan 0.000 0.429 892 L N -0.156 121.053 121.223 -0.023 0.000 2.093 892 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 892 L C 2.573 179.406 176.870 -0.063 0.000 1.085 892 L CA 0.788 55.614 54.840 -0.023 0.000 0.755 892 L CB -0.328 41.733 42.059 0.004 0.000 0.904 892 L HN 0.367 nan 8.230 nan 0.000 0.435 893 M N -0.205 119.324 119.600 -0.119 0.000 2.149 893 M HA -0.159 4.320 4.480 -0.001 0.000 0.261 893 M C 1.740 177.950 176.300 -0.151 0.000 1.064 893 M CA 1.584 56.788 55.300 -0.160 0.000 1.102 893 M CB -0.216 32.202 32.600 -0.304 0.000 1.369 893 M HN 0.275 nan 8.290 nan 0.000 0.408 894 V N -3.244 116.571 119.914 -0.165 0.000 3.342 894 V HA 0.189 4.309 4.120 -0.001 0.000 0.322 894 V C -0.312 175.834 176.094 0.087 0.000 1.370 894 V CA -0.373 61.909 62.300 -0.030 0.000 1.170 894 V CB -0.899 30.886 31.823 -0.065 0.000 1.101 894 V HN 0.145 nan 8.190 nan 0.000 0.442 895 D N -0.485 119.880 120.400 -0.059 0.000 2.177 895 D HA 0.343 4.982 4.640 -0.001 0.000 0.247 895 D C 0.978 176.888 176.300 -0.649 0.000 1.063 895 D CA 0.005 53.877 54.000 -0.214 0.000 0.867 895 D CB 2.297 43.027 40.800 -0.117 0.000 1.168 895 D HN -0.101 nan 8.370 nan 0.000 0.445 896 V N 4.062 123.268 119.914 -1.179 0.000 2.453 896 V HA -0.188 3.931 4.120 -0.001 0.000 0.252 896 V C 1.031 176.461 176.094 -1.107 0.000 1.068 896 V CA 1.903 63.139 62.300 -1.774 0.000 1.070 896 V CB -0.548 30.374 31.823 -1.502 0.000 0.664 896 V HN 0.688 nan 8.190 nan 0.000 0.461 897 F N -0.554 119.239 119.950 -0.260 0.000 2.602 897 F HA 0.329 4.855 4.527 -0.002 0.000 0.284 897 F C 2.301 178.136 175.800 0.059 0.000 1.111 897 F CA 0.563 58.584 58.000 0.035 0.000 1.405 897 F CB -0.404 38.623 39.000 0.046 0.000 1.121 897 F HN 0.191 nan 8.300 nan 0.000 0.603 898 G N 1.083 109.939 108.800 0.094 0.000 2.422 898 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.218 898 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.218 898 G C 1.251 176.175 174.900 0.041 0.000 1.140 898 G CA 1.211 46.364 45.100 0.089 0.000 0.775 898 G HN 0.504 nan 8.290 nan 0.000 0.545 899 N N -0.551 118.087 118.700 -0.103 0.000 2.205 899 N HA -0.193 4.546 4.740 -0.001 0.000 0.186 899 N C 1.803 177.294 175.510 -0.033 0.000 1.015 899 N CA 1.365 54.349 53.050 -0.110 0.000 0.862 899 N CB -0.666 37.696 38.487 -0.208 0.000 0.986 899 N HN 0.486 nan 8.380 nan 0.000 0.429 900 Y N 0.135 120.490 120.300 0.092 0.000 2.224 900 Y HA -0.093 4.456 4.550 -0.002 0.000 0.289 900 Y C 2.404 178.376 175.900 0.119 0.000 1.146 900 Y CA 0.819 58.985 58.100 0.110 0.000 1.182 900 Y CB -0.169 38.359 38.460 0.112 0.000 0.983 900 Y HN -0.001 nan 8.280 nan 0.000 0.524 901 V N -0.082 120.001 119.914 0.282 0.000 2.358 901 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 901 V C 2.166 178.439 176.094 0.299 0.000 1.047 901 V CA 1.263 63.703 62.300 0.233 0.000 1.035 901 V CB -0.508 31.453 31.823 0.230 0.000 0.658 901 V HN 0.367 nan 8.190 nan 0.000 0.452 902 I N -0.012 120.715 120.570 0.263 0.000 2.226 902 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 902 I C 2.597 178.901 176.117 0.313 0.000 1.100 902 I CA 1.613 63.075 61.300 0.270 0.000 1.374 902 I CB -1.372 36.733 38.000 0.175 0.000 1.057 902 I HN 0.447 nan 8.210 nan 0.000 0.413 903 Q N 0.405 120.387 119.800 0.302 0.000 2.096 903 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 903 Q C 2.153 178.301 176.000 0.246 0.000 0.982 903 Q CA 1.189 57.192 55.803 0.333 0.000 0.850 903 Q CB -0.110 28.784 28.738 0.260 0.000 0.901 903 Q HN 0.381 nan 8.270 nan 0.000 0.422 904 K N 0.108 120.616 120.400 0.182 0.000 2.209 904 K HA -0.118 4.201 4.320 -0.001 0.000 0.204 904 K C 1.776 178.368 176.600 -0.013 0.000 1.048 904 K CA 1.019 57.367 56.287 0.101 0.000 0.940 904 K CB -0.232 32.265 32.500 -0.006 0.000 0.729 904 K HN 0.179 nan 8.250 nan 0.000 0.451 905 F N -0.043 119.926 119.950 0.031 0.000 2.146 905 F HA -0.070 4.456 4.527 -0.001 0.000 0.298 905 F C 2.073 177.762 175.800 -0.185 0.000 1.096 905 F CA 1.014 58.966 58.000 -0.080 0.000 1.275 905 F CB -0.527 38.414 39.000 -0.099 0.000 1.008 905 F HN -0.072 nan 8.300 nan 0.000 0.480 906 F N -0.062 119.939 119.950 0.084 0.000 2.234 906 F HA -0.157 4.370 4.527 -0.001 0.000 0.299 906 F C 2.451 177.883 175.800 -0.614 0.000 1.087 906 F CA 1.310 59.258 58.000 -0.088 0.000 1.340 906 F CB -0.331 38.693 39.000 0.039 0.000 1.031 906 F HN -0.002 nan 8.300 nan 0.000 0.500 907 E N -0.471 119.400 120.200 -0.547 0.000 2.112 907 E HA -0.110 4.240 4.350 -0.001 0.000 0.190 907 E C 1.031 176.994 176.600 -1.060 0.000 0.979 907 E CA 1.090 56.752 56.400 -1.230 0.000 0.814 907 E CB 0.064 29.310 29.700 -0.757 0.000 0.762 907 E HN 0.402 nan 8.360 nan 0.000 0.460 908 F N -0.798 118.957 119.950 -0.325 0.000 2.798 908 F HA 0.345 4.871 4.527 -0.001 0.000 0.328 908 F C 0.881 176.578 175.800 -0.173 0.000 1.098 908 F CA -0.269 57.597 58.000 -0.224 0.000 1.172 908 F CB 1.013 39.883 39.000 -0.217 0.000 1.072 908 F HN -0.049 nan 8.300 nan 0.000 0.555 909 G N 0.367 109.167 108.800 -0.001 0.000 2.588 909 G HA2 0.391 4.350 3.960 -0.001 0.000 0.281 909 G HA3 0.391 4.350 3.960 -0.001 0.000 0.281 909 G C 0.003 174.900 174.900 -0.005 0.000 1.236 909 G CA -0.266 44.858 45.100 0.041 0.000 0.969 909 G HN 0.172 nan 8.290 nan 0.000 0.504 910 S N -0.802 114.873 115.700 -0.041 0.000 2.632 910 S HA 0.159 4.628 4.470 -0.001 0.000 0.267 910 S C 1.420 175.982 174.600 -0.063 0.000 1.276 910 S CA -0.510 57.657 58.200 -0.056 0.000 0.998 910 S CB 1.283 64.433 63.200 -0.084 0.000 0.953 910 S HN 0.641 nan 8.310 nan 0.000 0.547 911 L N 1.157 122.362 121.223 -0.029 0.000 2.079 911 L HA -0.038 4.301 4.340 -0.001 0.000 0.210 911 L C 2.128 178.974 176.870 -0.040 0.000 1.081 911 L CA 1.969 56.805 54.840 -0.006 0.000 0.752 911 L CB -1.664 40.402 42.059 0.011 0.000 0.896 911 L HN 0.867 nan 8.230 nan 0.000 0.433 912 E N -0.681 119.471 120.200 -0.079 0.000 2.110 912 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 912 E C 2.197 178.677 176.600 -0.200 0.000 0.988 912 E CA 1.421 57.758 56.400 -0.104 0.000 0.804 912 E CB -0.247 29.392 29.700 -0.101 0.000 0.745 912 E HN 0.627 nan 8.360 nan 0.000 0.458 913 Q N 0.540 120.115 119.800 -0.376 0.000 2.083 913 Q HA -0.072 4.268 4.340 -0.001 0.000 0.198 913 Q C 1.941 177.720 176.000 -0.368 0.000 0.969 913 Q CA 1.163 56.499 55.803 -0.778 0.000 0.838 913 Q CB 0.019 28.094 28.738 -1.105 0.000 0.900 913 Q HN 0.146 nan 8.270 nan 0.000 0.436 914 K N 0.269 120.551 120.400 -0.197 0.000 2.057 914 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 914 K C 2.019 178.676 176.600 0.096 0.000 1.049 914 K CA 0.944 57.202 56.287 -0.049 0.000 0.931 914 K CB -0.196 32.399 32.500 0.159 0.000 0.714 914 K HN 0.083 nan 8.250 nan 0.000 0.440 915 L N 1.162 122.417 121.223 0.054 0.000 2.046 915 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 915 L C 2.192 179.114 176.870 0.087 0.000 1.077 915 L CA 1.793 56.680 54.840 0.079 0.000 0.747 915 L CB -0.670 41.413 42.059 0.040 0.000 0.896 915 L HN 0.126 nan 8.230 nan 0.000 0.432 916 A N -0.878 121.982 122.820 0.067 0.000 1.930 916 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 916 A C 2.253 179.925 177.584 0.145 0.000 1.175 916 A CA 1.715 53.825 52.037 0.122 0.000 0.627 916 A CB -0.734 18.389 19.000 0.205 0.000 0.815 916 A HN 0.495 nan 8.150 nan 0.000 0.443 917 L N -0.897 120.409 121.223 0.139 0.000 2.056 917 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 917 L C 3.108 180.125 176.870 0.246 0.000 1.078 917 L CA 0.947 55.867 54.840 0.133 0.000 0.749 917 L CB -0.550 41.456 42.059 -0.087 0.000 0.901 917 L HN 0.426 nan 8.230 nan 0.000 0.433 918 A N 0.067 123.058 122.820 0.284 0.000 1.908 918 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 918 A C 2.179 179.866 177.584 0.171 0.000 1.181 918 A CA 2.045 54.234 52.037 0.253 0.000 0.627 918 A CB -0.489 18.638 19.000 0.212 0.000 0.818 918 A HN 0.396 nan 8.150 nan 0.000 0.445 919 E N 0.134 120.417 120.200 0.138 0.000 2.153 919 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 919 E C 2.079 178.755 176.600 0.125 0.000 0.988 919 E CA 1.130 57.593 56.400 0.105 0.000 0.811 919 E CB -0.189 29.559 29.700 0.081 0.000 0.746 919 E HN 0.501 nan 8.360 nan 0.000 0.466 920 R N -0.154 120.439 120.500 0.154 0.000 2.148 920 R HA 0.046 4.385 4.340 -0.001 0.000 0.223 920 R C 2.302 178.786 176.300 0.306 0.000 1.088 920 R CA 0.911 57.124 56.100 0.189 0.000 0.985 920 R CB -0.237 30.154 30.300 0.152 0.000 0.880 920 R HN 0.355 nan 8.270 nan 0.000 0.451 921 I N 0.341 121.075 120.570 0.272 0.000 2.584 921 I HA -0.089 4.080 4.170 -0.001 0.000 0.255 921 I C 1.219 177.464 176.117 0.213 0.000 1.145 921 I CA 0.113 61.592 61.300 0.297 0.000 1.462 921 I CB -0.041 38.094 38.000 0.226 0.000 1.102 921 I HN -0.032 nan 8.210 nan 0.000 0.433 922 R N 1.393 121.962 120.500 0.115 0.000 2.494 922 R HA -0.017 4.322 4.340 -0.001 0.000 0.291 922 R C 1.063 177.254 176.300 -0.181 0.000 0.953 922 R CA 1.228 57.328 56.100 -0.001 0.000 1.098 922 R CB -0.023 30.281 30.300 0.006 0.000 0.911 922 R HN 0.490 nan 8.270 nan 0.000 0.407 923 G N 3.353 112.022 108.800 -0.217 0.000 2.199 923 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.254 923 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.254 923 G C 0.272 174.858 174.900 -0.523 0.000 0.982 923 G CA 0.281 45.146 45.100 -0.391 0.000 0.632 923 G HN 0.787 nan 8.290 nan 0.000 0.529 924 H N -0.687 118.419 119.070 0.061 0.000 2.767 924 H HA 0.397 4.953 4.556 -0.001 0.000 0.260 924 H C 2.052 177.439 175.328 0.099 0.000 1.172 924 H CA 0.395 56.504 56.048 0.102 0.000 1.048 924 H CB 0.243 30.148 29.762 0.239 0.000 1.697 924 H HN 0.244 nan 8.280 nan 0.000 0.606 925 V N 0.998 120.974 119.914 0.104 0.000 2.343 925 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 925 V C 2.461 178.582 176.094 0.045 0.000 1.051 925 V CA 1.540 63.884 62.300 0.074 0.000 1.036 925 V CB -0.367 31.480 31.823 0.041 0.000 0.654 925 V HN 0.223 nan 8.190 nan 0.000 0.451 926 L N -0.127 121.102 121.223 0.009 0.000 2.027 926 L HA -0.100 4.240 4.340 -0.001 0.000 0.206 926 L C 2.637 179.494 176.870 -0.021 0.000 1.074 926 L CA 2.376 57.187 54.840 -0.049 0.000 0.745 926 L CB -0.825 41.122 42.059 -0.186 0.000 0.898 926 L HN 0.307 nan 8.230 nan 0.000 0.433 927 S N -0.904 114.815 115.700 0.031 0.000 2.359 927 S HA -0.179 4.290 4.470 -0.001 0.000 0.224 927 S C 2.040 176.676 174.600 0.060 0.000 1.035 927 S CA 1.766 60.005 58.200 0.065 0.000 1.018 927 S CB -0.403 62.889 63.200 0.154 0.000 0.876 927 S HN 0.474 nan 8.310 nan 0.000 0.448 928 L N 0.890 122.164 121.223 0.084 0.000 2.056 928 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 928 L C 2.901 179.758 176.870 -0.021 0.000 1.078 928 L CA 1.153 56.000 54.840 0.012 0.000 0.749 928 L CB -0.649 41.422 42.059 0.020 0.000 0.901 928 L HN 0.400 nan 8.230 nan 0.000 0.433 929 A N -0.086 122.730 122.820 -0.007 0.000 1.972 929 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 929 A C 2.103 179.665 177.584 -0.037 0.000 1.169 929 A CA 1.324 53.349 52.037 -0.020 0.000 0.635 929 A CB -0.571 18.425 19.000 -0.007 0.000 0.810 929 A HN 0.416 nan 8.150 nan 0.000 0.446 930 L N -0.689 120.511 121.223 -0.039 0.000 2.591 930 L HA 0.068 4.408 4.340 -0.001 0.000 0.228 930 L C 1.069 177.893 176.870 -0.076 0.000 1.133 930 L CA -0.067 54.742 54.840 -0.050 0.000 0.880 930 L CB -0.048 41.987 42.059 -0.040 0.000 1.033 930 L HN 0.385 nan 8.230 nan 0.000 0.450 931 Q N 0.536 120.282 119.800 -0.091 0.000 2.241 931 Q HA 0.101 4.440 4.340 -0.001 0.000 0.254 931 Q C 0.754 176.608 176.000 -0.243 0.000 0.917 931 Q CA -0.144 55.572 55.803 -0.145 0.000 0.919 931 Q CB 2.146 30.820 28.738 -0.108 0.000 1.237 931 Q HN 0.164 nan 8.270 nan 0.000 0.434 932 M N 3.648 123.003 119.600 -0.409 0.000 2.144 932 M HA -0.246 4.234 4.480 -0.001 0.000 0.260 932 M C 0.341 176.225 176.300 -0.693 0.000 1.067 932 M CA 2.069 56.994 55.300 -0.624 0.000 1.095 932 M CB 0.088 32.133 32.600 -0.925 0.000 1.365 932 M HN 0.722 nan 8.290 nan 0.000 0.406 933 Y N -2.176 118.032 120.300 -0.154 0.000 2.500 933 Y HA 0.262 4.811 4.550 -0.001 0.000 0.284 933 Y C 2.415 178.212 175.900 -0.172 0.000 1.118 933 Y CA 0.238 58.219 58.100 -0.198 0.000 1.241 933 Y CB -0.755 37.568 38.460 -0.229 0.000 1.171 933 Y HN 0.253 nan 8.280 nan 0.000 0.540 934 G N 0.335 109.091 108.800 -0.074 0.000 2.450 934 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.220 934 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.220 934 G C 1.654 176.512 174.900 -0.071 0.000 1.130 934 G CA 1.308 46.353 45.100 -0.092 0.000 0.760 934 G HN 0.625 nan 8.290 nan 0.000 0.557 935 C N -0.034 119.215 119.300 -0.085 0.000 2.419 935 C HA 0.203 4.662 4.460 -0.001 0.000 0.281 935 C C 2.646 177.604 174.990 -0.053 0.000 1.336 935 C CA 0.377 59.359 59.018 -0.061 0.000 1.770 935 C CB -0.700 27.003 27.740 -0.060 0.000 1.929 935 C HN 0.261 nan 8.230 nan 0.000 0.509 936 R N 1.193 121.655 120.500 -0.065 0.000 2.153 936 R HA 0.109 4.448 4.340 -0.001 0.000 0.218 936 R C 2.289 178.583 176.300 -0.010 0.000 1.072 936 R CA 0.900 56.972 56.100 -0.045 0.000 0.990 936 R CB -1.109 29.154 30.300 -0.060 0.000 0.889 936 R HN 0.568 nan 8.270 nan 0.000 0.452 937 V N 1.536 121.448 119.914 -0.003 0.000 2.307 937 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 937 V C 2.351 178.418 176.094 -0.045 0.000 1.045 937 V CA 1.289 63.619 62.300 0.050 0.000 1.024 937 V CB -0.350 31.520 31.823 0.079 0.000 0.651 937 V HN 0.079 nan 8.190 nan 0.000 0.449 938 I N 0.002 120.539 120.570 -0.055 0.000 2.226 938 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 938 I C 2.574 178.620 176.117 -0.120 0.000 1.100 938 I CA 1.599 62.845 61.300 -0.091 0.000 1.374 938 I CB -1.395 36.579 38.000 -0.043 0.000 1.057 938 I HN 0.445 nan 8.210 nan 0.000 0.413 939 Q N 0.187 119.943 119.800 -0.073 0.000 2.061 939 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 939 Q C 2.266 178.224 176.000 -0.070 0.000 0.984 939 Q CA 1.255 57.022 55.803 -0.061 0.000 0.846 939 Q CB -0.087 28.636 28.738 -0.024 0.000 0.902 939 Q HN 0.329 nan 8.270 nan 0.000 0.421 940 K N 0.333 120.707 120.400 -0.043 0.000 2.097 940 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 940 K C 1.987 178.513 176.600 -0.122 0.000 1.050 940 K CA 1.098 57.413 56.287 0.046 0.000 0.938 940 K CB -0.294 32.300 32.500 0.156 0.000 0.718 940 K HN 0.177 nan 8.250 nan 0.000 0.442 941 A N 1.252 123.713 122.820 -0.599 0.000 1.902 941 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 941 A C 2.292 179.656 177.584 -0.368 0.000 1.181 941 A CA 1.186 52.590 52.037 -1.056 0.000 0.623 941 A CB -0.592 17.700 19.000 -1.181 0.000 0.818 941 A HN 0.210 nan 8.150 nan 0.000 0.443 942 L N -0.803 120.279 121.223 -0.236 0.000 2.131 942 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 942 L C 2.581 179.355 176.870 -0.160 0.000 1.092 942 L CA 1.732 56.480 54.840 -0.152 0.000 0.759 942 L CB -0.387 41.598 42.059 -0.123 0.000 0.903 942 L HN 0.631 nan 8.230 nan 0.000 0.435 943 E N -0.110 119.977 120.200 -0.189 0.000 2.274 943 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 943 E C 1.370 177.606 176.600 -0.606 0.000 0.996 943 E CA 1.033 57.208 56.400 -0.375 0.000 0.840 943 E CB 0.189 29.656 29.700 -0.389 0.000 0.772 943 E HN 0.491 nan 8.360 nan 0.000 0.491 944 F N 0.311 120.217 119.950 -0.073 0.000 2.746 944 F HA 0.283 4.809 4.527 -0.001 0.000 0.320 944 F C 0.721 176.539 175.800 0.031 0.000 1.097 944 F CA -0.671 57.325 58.000 -0.007 0.000 1.195 944 F CB 0.583 39.619 39.000 0.061 0.000 1.056 944 F HN -0.037 nan 8.300 nan 0.000 0.562 945 I N -1.641 119.004 120.570 0.125 0.000 2.918 945 I HA 0.617 4.787 4.170 -0.001 0.000 0.316 945 I C -2.537 173.614 176.117 0.057 0.000 1.001 945 I CA -2.421 58.952 61.300 0.122 0.000 1.142 945 I CB 0.724 38.789 38.000 0.108 0.000 1.356 945 I HN -0.285 nan 8.210 nan 0.000 0.524 946 P HA 0.187 nan 4.420 nan 0.000 0.272 946 P C 0.440 177.749 177.300 0.016 0.000 1.223 946 P CA -0.184 62.936 63.100 0.033 0.000 0.784 946 P CB 0.838 32.561 31.700 0.038 0.000 0.923 947 S N 0.566 116.270 115.700 0.005 0.000 2.389 947 S HA -0.240 4.230 4.470 -0.001 0.000 0.231 947 S C 1.472 176.075 174.600 0.005 0.000 1.052 947 S CA 1.896 60.096 58.200 -0.001 0.000 1.053 947 S CB -0.816 62.383 63.200 -0.002 0.000 0.886 947 S HN 0.609 nan 8.310 nan 0.000 0.456 948 D N 0.679 121.085 120.400 0.011 0.000 2.092 948 D HA -0.094 4.545 4.640 -0.001 0.000 0.193 948 D C 2.195 178.504 176.300 0.016 0.000 0.994 948 D CA 1.197 55.204 54.000 0.012 0.000 0.828 948 D CB -0.255 40.554 40.800 0.015 0.000 0.963 948 D HN 0.266 nan 8.370 nan 0.000 0.450 949 Q N -0.136 119.679 119.800 0.025 0.000 2.311 949 Q HA 0.035 4.375 4.340 -0.001 0.000 0.203 949 Q C 2.088 178.099 176.000 0.019 0.000 0.954 949 Q CA 0.629 56.451 55.803 0.032 0.000 0.885 949 Q CB 0.031 28.804 28.738 0.058 0.000 0.963 949 Q HN 0.405 nan 8.270 nan 0.000 0.471 950 Q N 0.001 119.806 119.800 0.008 0.000 2.016 950 Q HA -0.126 4.213 4.340 -0.001 0.000 0.200 950 Q C 1.667 177.672 176.000 0.007 0.000 0.978 950 Q CA 1.394 57.193 55.803 -0.006 0.000 0.833 950 Q CB -0.164 28.563 28.738 -0.018 0.000 0.895 950 Q HN 0.541 nan 8.270 nan 0.000 0.427 951 N N 0.384 119.090 118.700 0.010 0.000 2.104 951 N HA -0.194 4.545 4.740 -0.001 0.000 0.190 951 N C 1.645 177.158 175.510 0.006 0.000 1.024 951 N CA 0.846 53.905 53.050 0.015 0.000 0.853 951 N CB -0.027 38.465 38.487 0.008 0.000 1.008 951 N HN 0.266 nan 8.380 nan 0.000 0.424 952 E N 0.552 120.754 120.200 0.003 0.000 2.110 952 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 952 E C 1.963 178.563 176.600 -0.000 0.000 0.988 952 E CA 0.900 57.297 56.400 -0.004 0.000 0.804 952 E CB 0.068 29.771 29.700 0.005 0.000 0.745 952 E HN 0.386 nan 8.360 nan 0.000 0.458 953 M N 0.116 119.723 119.600 0.012 0.000 2.098 953 M HA -0.144 4.336 4.480 -0.001 0.000 0.262 953 M C 2.586 178.906 176.300 0.032 0.000 1.072 953 M CA 1.141 56.452 55.300 0.018 0.000 1.133 953 M CB -0.145 32.461 32.600 0.011 0.000 1.344 953 M HN 0.127 nan 8.290 nan 0.000 0.414 954 V N 0.141 120.086 119.914 0.051 0.000 2.469 954 V HA -0.269 3.851 4.120 -0.001 0.000 0.251 954 V C 2.110 178.283 176.094 0.132 0.000 1.064 954 V CA 2.176 64.551 62.300 0.126 0.000 1.066 954 V CB -1.441 30.479 31.823 0.162 0.000 0.667 954 V HN 0.587 nan 8.190 nan 0.000 0.461 955 R N 0.783 121.278 120.500 -0.008 0.000 2.189 955 R HA -0.078 4.261 4.340 -0.001 0.000 0.223 955 R C 1.879 178.085 176.300 -0.156 0.000 1.092 955 R CA 1.768 57.749 56.100 -0.199 0.000 0.989 955 R CB -0.719 29.474 30.300 -0.179 0.000 0.876 955 R HN 0.596 nan 8.270 nan 0.000 0.457 956 E N 0.554 120.733 120.200 -0.036 0.000 2.418 956 E HA -0.077 4.272 4.350 -0.001 0.000 0.197 956 E C 1.006 177.662 176.600 0.093 0.000 1.026 956 E CA 0.363 56.765 56.400 0.004 0.000 0.862 956 E CB 0.141 29.844 29.700 0.006 0.000 0.799 956 E HN 0.230 nan 8.360 nan 0.000 0.518 957 L N 0.852 122.152 121.223 0.127 0.000 2.492 957 L HA 0.019 4.358 4.340 -0.001 0.000 0.223 957 L C 0.548 177.595 176.870 0.296 0.000 1.132 957 L CA 0.597 55.593 54.840 0.259 0.000 0.850 957 L CB -0.458 41.773 42.059 0.287 0.000 0.966 957 L HN -0.031 nan 8.230 nan 0.000 0.454 958 D N 0.259 120.656 120.400 -0.006 0.000 2.531 958 D HA 0.287 4.926 4.640 -0.001 0.000 0.239 958 D C 1.440 177.662 176.300 -0.130 0.000 1.144 958 D CA 1.316 55.203 54.000 -0.189 0.000 0.869 958 D CB 0.468 40.954 40.800 -0.523 0.000 1.160 958 D HN 0.325 nan 8.370 nan 0.000 0.484 959 G N 3.864 112.604 108.800 -0.101 0.000 2.176 959 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.253 959 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.253 959 G C 0.717 175.352 174.900 -0.442 0.000 0.979 959 G CA 0.371 45.293 45.100 -0.297 0.000 0.641 959 G HN 0.692 nan 8.290 nan 0.000 0.530 960 H N -0.921 118.198 119.070 0.083 0.000 2.885 960 H HA 0.341 4.896 4.556 -0.001 0.000 0.254 960 H C 2.031 177.405 175.328 0.077 0.000 1.185 960 H CA 0.437 56.523 56.048 0.064 0.000 1.029 960 H CB 0.271 30.063 29.762 0.050 0.000 1.743 960 H HN 0.240 nan 8.280 nan 0.000 0.632 961 V N 1.154 121.173 119.914 0.176 0.000 2.233 961 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 961 V C 2.612 178.781 176.094 0.126 0.000 1.050 961 V CA 1.643 64.023 62.300 0.133 0.000 1.010 961 V CB -0.464 31.399 31.823 0.067 0.000 0.637 961 V HN 0.304 nan 8.190 nan 0.000 0.444 962 L N -0.231 121.062 121.223 0.116 0.000 2.042 962 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 962 L C 2.622 179.500 176.870 0.014 0.000 1.076 962 L CA 2.039 56.918 54.840 0.065 0.000 0.749 962 L CB -0.655 41.428 42.059 0.040 0.000 0.893 962 L HN 0.360 nan 8.230 nan 0.000 0.432 963 K N -0.188 120.240 120.400 0.048 0.000 2.026 963 K HA -0.203 4.117 4.320 -0.001 0.000 0.208 963 K C 2.236 178.848 176.600 0.020 0.000 1.048 963 K CA 1.966 58.275 56.287 0.037 0.000 0.929 963 K CB -0.152 32.396 32.500 0.080 0.000 0.713 963 K HN 0.346 nan 8.250 nan 0.000 0.439 964 C N 0.236 119.561 119.300 0.042 0.000 2.440 964 C HA -0.042 4.417 4.460 -0.001 0.000 0.278 964 C C 2.598 177.576 174.990 -0.021 0.000 1.295 964 C CA 0.358 59.384 59.018 0.014 0.000 1.738 964 C CB -0.535 27.226 27.740 0.034 0.000 1.987 964 C HN 0.339 nan 8.230 nan 0.000 0.492 965 V N 1.092 120.998 119.914 -0.013 0.000 2.392 965 V HA -0.234 3.886 4.120 -0.001 0.000 0.249 965 V C 2.297 178.314 176.094 -0.129 0.000 1.059 965 V CA 1.874 64.141 62.300 -0.056 0.000 1.051 965 V CB -0.499 31.304 31.823 -0.034 0.000 0.658 965 V HN 0.604 nan 8.190 nan 0.000 0.455 966 K N -0.433 119.864 120.400 -0.172 0.000 2.426 966 K HA 0.046 4.365 4.320 -0.001 0.000 0.193 966 K C 0.467 177.128 176.600 0.101 0.000 1.028 966 K CA -0.000 56.142 56.287 -0.242 0.000 1.047 966 K CB 0.027 32.279 32.500 -0.412 0.000 0.821 966 K HN 0.507 nan 8.250 nan 0.000 0.513 967 D N 1.392 121.811 120.400 0.031 0.000 2.345 967 D HA -0.055 4.585 4.640 -0.001 0.000 0.247 967 D C 1.323 177.571 176.300 -0.087 0.000 1.108 967 D CA -0.026 53.990 54.000 0.027 0.000 0.894 967 D CB 1.059 41.849 40.800 -0.017 0.000 1.203 967 D HN 0.104 nan 8.370 nan 0.000 0.430 968 Q N 2.504 122.230 119.800 -0.122 0.000 2.234 968 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 968 Q C 0.537 176.372 176.000 -0.276 0.000 0.980 968 Q CA 1.261 56.803 55.803 -0.435 0.000 0.869 968 Q CB -0.036 28.591 28.738 -0.184 0.000 0.912 968 Q HN 0.398 nan 8.270 nan 0.000 0.436 969 N N 0.412 119.037 118.700 -0.125 0.000 2.508 969 N HA 0.033 4.772 4.740 -0.001 0.000 0.186 969 N C 1.944 177.453 175.510 -0.002 0.000 1.034 969 N CA 1.072 54.109 53.050 -0.022 0.000 0.885 969 N CB -0.459 37.974 38.487 -0.090 0.000 1.135 969 N HN 0.393 nan 8.380 nan 0.000 0.435 970 G N 1.966 110.731 108.800 -0.059 0.000 2.462 970 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.220 970 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.220 970 G C 1.399 176.247 174.900 -0.088 0.000 1.121 970 G CA 1.337 46.406 45.100 -0.051 0.000 0.758 970 G HN 0.582 nan 8.290 nan 0.000 0.559 971 N N -0.430 118.155 118.700 -0.191 0.000 2.244 971 N HA -0.152 4.587 4.740 -0.001 0.000 0.183 971 N C 1.828 177.171 175.510 -0.279 0.000 1.016 971 N CA 1.428 54.333 53.050 -0.242 0.000 0.866 971 N CB -0.603 37.700 38.487 -0.306 0.000 0.980 971 N HN 0.385 nan 8.380 nan 0.000 0.430 972 H N -0.222 118.781 119.070 -0.112 0.000 2.387 972 H HA -0.004 4.551 4.556 -0.001 0.000 0.299 972 H C 2.042 177.324 175.328 -0.076 0.000 1.090 972 H CA 1.500 57.492 56.048 -0.093 0.000 1.332 972 H CB -0.180 29.520 29.762 -0.104 0.000 1.386 972 H HN 0.156 nan 8.280 nan 0.000 0.516 973 V N 0.729 120.657 119.914 0.025 0.000 2.307 973 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 973 V C 2.818 178.892 176.094 -0.033 0.000 1.045 973 V CA 1.235 63.530 62.300 -0.007 0.000 1.024 973 V CB -0.568 31.250 31.823 -0.008 0.000 0.651 973 V HN 0.168 nan 8.190 nan 0.000 0.449 974 V N -0.388 119.501 119.914 -0.042 0.000 2.343 974 V HA -0.329 3.790 4.120 -0.001 0.000 0.247 974 V C 2.455 178.508 176.094 -0.068 0.000 1.051 974 V CA 2.039 64.307 62.300 -0.053 0.000 1.036 974 V CB -0.797 31.007 31.823 -0.032 0.000 0.654 974 V HN 0.585 nan 8.190 nan 0.000 0.451 975 Q N -0.237 119.523 119.800 -0.067 0.000 2.096 975 Q HA -0.283 4.057 4.340 -0.001 0.000 0.204 975 Q C 2.378 178.320 176.000 -0.095 0.000 0.982 975 Q CA 1.802 57.563 55.803 -0.070 0.000 0.850 975 Q CB -0.233 28.468 28.738 -0.062 0.000 0.901 975 Q HN 0.434 nan 8.270 nan 0.000 0.422 976 K N 0.593 120.946 120.400 -0.078 0.000 2.097 976 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 976 K C 1.925 178.448 176.600 -0.128 0.000 1.049 976 K CA 1.259 57.485 56.287 -0.101 0.000 0.933 976 K CB -0.507 31.951 32.500 -0.070 0.000 0.717 976 K HN 0.204 nan 8.250 nan 0.000 0.442 977 C N 0.115 119.353 119.300 -0.104 0.000 2.413 977 C HA -0.067 4.392 4.460 -0.001 0.000 0.276 977 C C 2.459 177.367 174.990 -0.137 0.000 1.248 977 C CA 0.767 59.722 59.018 -0.105 0.000 1.742 977 C CB -0.853 26.834 27.740 -0.088 0.000 2.017 977 C HN 0.480 nan 8.230 nan 0.000 0.481 978 I N 0.768 121.247 120.570 -0.152 0.000 2.286 978 I HA -0.207 3.962 4.170 -0.001 0.000 0.248 978 I C 2.457 178.398 176.117 -0.293 0.000 1.115 978 I CA 1.630 62.832 61.300 -0.164 0.000 1.392 978 I CB -0.488 37.445 38.000 -0.111 0.000 1.065 978 I HN 0.461 nan 8.210 nan 0.000 0.418 979 E N -0.370 119.570 120.200 -0.433 0.000 2.152 979 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 979 E C 2.089 178.461 176.600 -0.380 0.000 0.983 979 E CA 1.225 57.175 56.400 -0.750 0.000 0.818 979 E CB 0.018 29.391 29.700 -0.546 0.000 0.758 979 E HN 0.547 nan 8.360 nan 0.000 0.467 980 C N 0.046 119.204 119.300 -0.236 0.000 2.689 980 C HA 0.215 4.674 4.460 -0.001 0.000 0.336 980 C C 1.037 175.960 174.990 -0.112 0.000 1.304 980 C CA -0.583 58.338 59.018 -0.162 0.000 1.860 980 C CB 0.373 28.017 27.740 -0.161 0.000 2.405 980 C HN 0.027 nan 8.230 nan 0.000 0.557 981 V N 2.195 122.050 119.914 -0.098 0.000 2.686 981 V HA 0.139 4.259 4.120 -0.001 0.000 0.295 981 V C 0.100 176.167 176.094 -0.045 0.000 1.057 981 V CA -0.167 62.096 62.300 -0.061 0.000 1.012 981 V CB 0.840 32.634 31.823 -0.049 0.000 1.006 981 V HN 0.476 nan 8.190 nan 0.000 0.477 982 Q N 5.989 125.773 119.800 -0.027 0.000 2.283 982 Q HA 0.012 4.351 4.340 -0.001 0.000 0.301 982 Q C -1.223 174.767 176.000 -0.016 0.000 1.063 982 Q CA -0.870 54.924 55.803 -0.016 0.000 0.952 982 Q CB 0.465 29.198 28.738 -0.008 0.000 1.166 982 Q HN 0.519 nan 8.270 nan 0.000 0.381 983 P HA -0.292 nan 4.420 nan 0.000 0.217 983 P C 0.814 178.103 177.300 -0.018 0.000 1.148 983 P CA 1.500 64.588 63.100 -0.021 0.000 0.828 983 P CB 0.196 31.890 31.700 -0.010 0.000 0.783 984 Q N 0.157 119.955 119.800 -0.005 0.000 2.226 984 Q HA -0.059 4.281 4.340 -0.001 0.000 0.204 984 Q C 1.814 177.828 176.000 0.024 0.000 0.975 984 Q CA 1.465 57.271 55.803 0.005 0.000 0.866 984 Q CB -1.607 27.136 28.738 0.007 0.000 0.915 984 Q HN 0.241 nan 8.270 nan 0.000 0.440 985 S N 0.622 116.339 115.700 0.029 0.000 2.603 985 S HA 0.194 4.664 4.470 -0.001 0.000 0.220 985 S C 1.609 176.274 174.600 0.108 0.000 0.967 985 S CA 0.148 58.394 58.200 0.076 0.000 0.920 985 S CB 0.031 63.265 63.200 0.057 0.000 0.773 985 S HN 0.279 nan 8.310 nan 0.000 0.529 986 L N 0.606 121.825 121.223 -0.007 0.000 2.640 986 L HA 0.220 4.559 4.340 -0.001 0.000 0.230 986 L C 2.214 178.949 176.870 -0.225 0.000 1.123 986 L CA 0.055 54.798 54.840 -0.161 0.000 0.900 986 L CB -0.139 41.817 42.059 -0.172 0.000 1.146 986 L HN 0.162 nan 8.230 nan 0.000 0.484 987 Q N 1.487 121.249 119.800 -0.064 0.000 2.112 987 Q HA -0.247 4.092 4.340 -0.001 0.000 0.206 987 Q C 2.023 177.977 176.000 -0.076 0.000 0.987 987 Q CA 2.296 58.063 55.803 -0.060 0.000 0.858 987 Q CB -0.364 28.380 28.738 0.011 0.000 0.905 987 Q HN 0.627 nan 8.270 nan 0.000 0.420 988 F N -1.842 118.045 119.950 -0.106 0.000 2.333 988 F HA 0.013 4.540 4.527 -0.001 0.000 0.300 988 F C 1.537 177.232 175.800 -0.175 0.000 1.083 988 F CA 0.674 58.607 58.000 -0.112 0.000 1.395 988 F CB -0.364 38.585 39.000 -0.085 0.000 1.056 988 F HN 0.050 nan 8.300 nan 0.000 0.529 989 I N 0.368 120.301 120.570 -1.062 0.000 2.333 989 I HA -0.202 3.967 4.170 -0.001 0.000 0.246 989 I C 2.366 177.922 176.117 -0.936 0.000 1.106 989 I CA 0.504 61.178 61.300 -1.043 0.000 1.411 989 I CB -0.392 36.985 38.000 -1.040 0.000 1.082 989 I HN 0.126 nan 8.210 nan 0.000 0.420 990 I N 0.840 121.028 120.570 -0.637 0.000 2.226 990 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 990 I C 2.133 178.096 176.117 -0.255 0.000 1.100 990 I CA 1.679 62.713 61.300 -0.443 0.000 1.374 990 I CB -1.323 36.545 38.000 -0.220 0.000 1.057 990 I HN 0.256 nan 8.210 nan 0.000 0.413 991 D N 1.176 121.469 120.400 -0.178 0.000 2.149 991 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 991 D C 2.209 178.493 176.300 -0.027 0.000 0.990 991 D CA 1.542 55.507 54.000 -0.059 0.000 0.839 991 D CB -0.074 40.719 40.800 -0.011 0.000 0.948 991 D HN 0.318 nan 8.370 nan 0.000 0.460 992 A N -0.051 122.721 122.820 -0.080 0.000 2.121 992 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 992 A C 1.876 179.591 177.584 0.219 0.000 1.154 992 A CA 0.544 52.600 52.037 0.032 0.000 0.679 992 A CB -0.876 18.126 19.000 0.004 0.000 0.795 992 A HN 0.271 nan 8.150 nan 0.000 0.458 993 F N -0.506 119.413 119.950 -0.052 0.000 2.811 993 F HA 0.069 4.595 4.527 -0.001 0.000 0.301 993 F C 0.972 176.757 175.800 -0.025 0.000 1.151 993 F CA -0.221 57.749 58.000 -0.050 0.000 1.412 993 F CB 0.181 39.142 39.000 -0.065 0.000 1.113 993 F HN 0.029 nan 8.300 nan 0.000 0.579 994 K N 1.128 121.627 120.400 0.164 0.000 2.453 994 K HA 0.118 4.437 4.320 -0.001 0.000 0.280 994 K C 0.909 177.560 176.600 0.084 0.000 1.045 994 K CA 0.803 57.151 56.287 0.102 0.000 1.059 994 K CB 0.076 32.617 32.500 0.068 0.000 0.901 994 K HN 0.323 nan 8.250 nan 0.000 0.475 995 G N 3.662 112.510 108.800 0.079 0.000 2.184 995 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.264 995 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.264 995 G C 0.433 175.361 174.900 0.046 0.000 0.975 995 G CA 0.506 45.648 45.100 0.071 0.000 0.642 995 G HN 0.608 nan 8.290 nan 0.000 0.536 996 Q N -0.474 119.338 119.800 0.021 0.000 2.217 996 Q HA 0.369 4.709 4.340 -0.001 0.000 0.217 996 Q C 2.450 178.367 176.000 -0.139 0.000 0.844 996 Q CA 0.584 56.356 55.803 -0.052 0.000 0.957 996 Q CB 0.471 29.166 28.738 -0.070 0.000 1.127 996 Q HN 0.462 nan 8.270 nan 0.000 0.503 997 V N 0.765 120.625 119.914 -0.090 0.000 2.332 997 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 997 V C 1.950 177.951 176.094 -0.156 0.000 1.055 997 V CA 1.935 64.154 62.300 -0.135 0.000 1.038 997 V CB -0.712 31.093 31.823 -0.031 0.000 0.651 997 V HN 0.295 nan 8.190 nan 0.000 0.450 998 F N 1.309 121.085 119.950 -0.290 0.000 2.102 998 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 998 F C 2.312 177.972 175.800 -0.234 0.000 1.105 998 F CA 1.666 59.447 58.000 -0.365 0.000 1.239 998 F CB -0.377 38.170 39.000 -0.755 0.000 0.991 998 F HN 0.079 nan 8.300 nan 0.000 0.474 999 A N 0.695 123.340 122.820 -0.292 0.000 1.902 999 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 999 A C 2.216 179.609 177.584 -0.318 0.000 1.181 999 A CA 1.820 53.672 52.037 -0.308 0.000 0.623 999 A CB -1.176 17.749 19.000 -0.125 0.000 0.818 999 A HN 0.518 nan 8.150 nan 0.000 0.443 1000 L N -0.633 120.393 121.223 -0.327 0.000 2.156 1000 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 1000 L C 2.573 179.273 176.870 -0.284 0.000 1.095 1000 L CA 1.203 55.833 54.840 -0.350 0.000 0.770 1000 L CB -0.310 41.431 42.059 -0.530 0.000 0.914 1000 L HN 0.278 nan 8.230 nan 0.000 0.439 1001 S N -0.891 114.625 115.700 -0.306 0.000 2.453 1001 S HA -0.088 4.381 4.470 -0.001 0.000 0.231 1001 S C 1.671 176.140 174.600 -0.219 0.000 1.005 1001 S CA 1.450 59.508 58.200 -0.237 0.000 0.949 1001 S CB -0.188 62.887 63.200 -0.209 0.000 0.774 1001 S HN 0.593 nan 8.310 nan 0.000 0.510 1002 T N -0.784 113.574 114.554 -0.327 0.000 3.223 1002 T HA 0.184 4.533 4.350 -0.001 0.000 0.259 1002 T C 0.010 174.668 174.700 -0.070 0.000 1.015 1002 T CA -0.394 61.567 62.100 -0.232 0.000 0.908 1002 T CB -0.149 68.425 68.868 -0.491 0.000 1.054 1002 T HN 0.301 nan 8.240 nan 0.000 0.567 1003 H N 2.023 120.937 119.070 -0.259 0.000 2.469 1003 H HA 0.313 4.868 4.556 -0.001 0.000 0.342 1003 H C -2.045 172.871 175.328 -0.686 0.000 1.115 1003 H CA -2.196 53.621 56.048 -0.384 0.000 1.204 1003 H CB 2.922 32.492 29.762 -0.320 0.000 1.492 1003 H HN -0.107 nan 8.280 nan 0.000 0.499 1004 P HA -0.137 nan 4.420 nan 0.000 0.220 1004 P C 0.604 177.560 177.300 -0.573 0.000 1.148 1004 P CA 1.380 63.633 63.100 -1.411 0.000 0.803 1004 P CB 0.207 30.999 31.700 -1.513 0.000 0.782 1005 Y N -0.657 119.572 120.300 -0.119 0.000 2.422 1005 Y HA 0.226 4.775 4.550 -0.001 0.000 0.291 1005 Y C 2.978 178.820 175.900 -0.096 0.000 1.144 1005 Y CA 0.220 58.274 58.100 -0.076 0.000 1.208 1005 Y CB -0.978 37.470 38.460 -0.020 0.000 1.195 1005 Y HN -0.084 nan 8.280 nan 0.000 0.535 1006 G N 0.543 109.397 108.800 0.089 0.000 2.442 1006 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.219 1006 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.219 1006 G C 1.635 176.443 174.900 -0.155 0.000 1.141 1006 G CA 1.367 46.372 45.100 -0.158 0.000 0.763 1006 G HN 0.625 nan 8.290 nan 0.000 0.554 1007 C N 0.069 119.293 119.300 -0.127 0.000 2.419 1007 C HA 0.177 4.636 4.460 -0.001 0.000 0.281 1007 C C 2.689 177.625 174.990 -0.090 0.000 1.336 1007 C CA 0.434 59.385 59.018 -0.112 0.000 1.770 1007 C CB -0.801 26.899 27.740 -0.068 0.000 1.929 1007 C HN 0.300 nan 8.230 nan 0.000 0.509 1008 R N 1.347 121.801 120.500 -0.076 0.000 2.090 1008 R HA 0.045 4.384 4.340 -0.001 0.000 0.228 1008 R C 2.321 178.582 176.300 -0.065 0.000 1.110 1008 R CA 1.199 57.263 56.100 -0.060 0.000 0.973 1008 R CB -1.050 29.219 30.300 -0.052 0.000 0.869 1008 R HN 0.574 nan 8.270 nan 0.000 0.440 1009 V N 1.831 121.703 119.914 -0.071 0.000 2.358 1009 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 1009 V C 2.489 178.577 176.094 -0.009 0.000 1.047 1009 V CA 1.316 63.599 62.300 -0.029 0.000 1.035 1009 V CB -0.411 31.409 31.823 -0.004 0.000 0.658 1009 V HN 0.130 nan 8.190 nan 0.000 0.452 1010 I N 0.146 120.669 120.570 -0.077 0.000 2.208 1010 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 1010 I C 2.648 178.692 176.117 -0.122 0.000 1.097 1010 I CA 1.761 63.013 61.300 -0.080 0.000 1.363 1010 I CB -1.209 36.706 38.000 -0.141 0.000 1.051 1010 I HN 0.472 nan 8.210 nan 0.000 0.413 1011 Q N 0.059 119.745 119.800 -0.190 0.000 2.084 1011 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 1011 Q C 2.337 178.205 176.000 -0.220 0.000 0.978 1011 Q CA 1.064 56.629 55.803 -0.396 0.000 0.844 1011 Q CB -0.173 28.356 28.738 -0.349 0.000 0.898 1011 Q HN 0.438 nan 8.270 nan 0.000 0.426 1012 R N 0.584 121.052 120.500 -0.053 0.000 2.081 1012 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 1012 R C 2.239 178.602 176.300 0.105 0.000 1.131 1012 R CA 0.950 57.098 56.100 0.081 0.000 0.960 1012 R CB -0.695 29.633 30.300 0.047 0.000 0.856 1012 R HN 0.309 nan 8.270 nan 0.000 0.436 1013 I N 1.347 121.941 120.570 0.040 0.000 2.163 1013 I HA -0.259 3.910 4.170 -0.001 0.000 0.243 1013 I C 2.427 178.560 176.117 0.026 0.000 1.085 1013 I CA 1.308 62.633 61.300 0.042 0.000 1.347 1013 I CB -0.995 37.041 38.000 0.060 0.000 1.044 1013 I HN 0.116 nan 8.210 nan 0.000 0.408 1014 L N 0.094 121.306 121.223 -0.018 0.000 2.191 1014 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 1014 L C 2.359 179.245 176.870 0.027 0.000 1.103 1014 L CA 1.204 56.045 54.840 0.001 0.000 0.769 1014 L CB -0.480 41.560 42.059 -0.032 0.000 0.908 1014 L HN 0.296 nan 8.230 nan 0.000 0.438 1015 E N -1.351 118.847 120.200 -0.004 0.000 2.122 1015 E HA -0.086 4.264 4.350 -0.001 0.000 0.190 1015 E C 1.824 178.210 176.600 -0.357 0.000 0.977 1015 E CA 0.656 56.964 56.400 -0.153 0.000 0.820 1015 E CB 0.186 29.755 29.700 -0.218 0.000 0.770 1015 E HN 0.555 nan 8.360 nan 0.000 0.462 1016 H N -1.262 117.801 119.070 -0.011 0.000 2.681 1016 H HA 0.208 4.763 4.556 -0.001 0.000 0.268 1016 H C 0.711 176.024 175.328 -0.025 0.000 0.967 1016 H CA -0.107 55.927 56.048 -0.023 0.000 1.233 1016 H CB 0.291 30.032 29.762 -0.035 0.000 1.445 1016 H HN 0.120 nan 8.280 nan 0.000 0.494 1017 C N 2.141 121.486 119.300 0.074 0.000 2.580 1017 C HA 0.227 4.687 4.460 -0.001 0.000 0.371 1017 C C 1.161 176.159 174.990 0.014 0.000 1.308 1017 C CA -0.639 58.396 59.018 0.029 0.000 2.428 1017 C CB 0.447 28.191 27.740 0.006 0.000 2.529 1017 C HN 0.216 nan 8.230 nan 0.000 0.657 1018 L N 2.472 123.699 121.223 0.005 0.000 2.464 1018 L HA 0.178 4.517 4.340 -0.001 0.000 0.264 1018 L C -1.349 175.525 176.870 0.007 0.000 1.199 1018 L CA -0.975 53.868 54.840 0.005 0.000 0.818 1018 L CB 0.100 42.160 42.059 0.001 0.000 1.102 1018 L HN 0.468 nan 8.230 nan 0.000 0.473 1019 P HA -0.181 nan 4.420 nan 0.000 0.218 1019 P C 0.753 178.063 177.300 0.015 0.000 1.148 1019 P CA 1.233 64.342 63.100 0.015 0.000 0.822 1019 P CB -0.002 31.708 31.700 0.016 0.000 0.784 1020 D N -0.787 119.619 120.400 0.010 0.000 2.310 1020 D HA -0.168 4.471 4.640 -0.001 0.000 0.212 1020 D C 1.582 177.886 176.300 0.006 0.000 0.965 1020 D CA 0.970 54.975 54.000 0.009 0.000 0.879 1020 D CB -0.491 40.312 40.800 0.005 0.000 0.921 1020 D HN 0.328 nan 8.370 nan 0.000 0.510 1021 Q N 0.124 119.925 119.800 0.001 0.000 2.324 1021 Q HA -0.011 4.329 4.340 -0.001 0.000 0.207 1021 Q C 2.275 178.277 176.000 0.005 0.000 0.928 1021 Q CA 1.296 57.093 55.803 -0.009 0.000 0.890 1021 Q CB 0.259 28.980 28.738 -0.028 0.000 1.001 1021 Q HN 0.443 nan 8.270 nan 0.000 0.517 1022 T N -0.491 114.071 114.554 0.014 0.000 2.985 1022 T HA -0.059 4.290 4.350 -0.001 0.000 0.266 1022 T C 1.812 176.532 174.700 0.034 0.000 1.076 1022 T CA 0.363 62.478 62.100 0.024 0.000 1.135 1022 T CB -0.148 68.735 68.868 0.026 0.000 0.890 1022 T HN 0.080 nan 8.240 nan 0.000 0.480 1023 L N 3.333 124.577 121.223 0.035 0.000 1.971 1023 L HA 0.011 4.350 4.340 -0.001 0.000 0.215 1023 L C -0.601 176.301 176.870 0.053 0.000 1.072 1023 L CA 2.189 57.057 54.840 0.047 0.000 0.758 1023 L CB -1.337 40.745 42.059 0.039 0.000 0.889 1023 L HN 0.149 nan 8.230 nan 0.000 0.433 1024 P HA -0.154 nan 4.420 nan 0.000 0.220 1024 P C 1.986 179.323 177.300 0.062 0.000 1.148 1024 P CA 1.423 64.555 63.100 0.053 0.000 0.803 1024 P CB -0.173 31.554 31.700 0.045 0.000 0.782 1025 I N -0.341 120.263 120.570 0.057 0.000 2.163 1025 I HA -0.153 4.017 4.170 -0.001 0.000 0.240 1025 I C 2.666 178.795 176.117 0.020 0.000 1.081 1025 I CA 1.111 62.444 61.300 0.055 0.000 1.353 1025 I CB -1.558 36.477 38.000 0.058 0.000 1.054 1025 I HN -0.058 nan 8.210 nan 0.000 0.407 1026 L N 0.499 121.726 121.223 0.007 0.000 2.127 1026 L HA -0.221 4.118 4.340 -0.001 0.000 0.211 1026 L C 2.606 179.468 176.870 -0.014 0.000 1.089 1026 L CA 1.289 56.092 54.840 -0.063 0.000 0.757 1026 L CB -0.480 41.584 42.059 0.008 0.000 0.899 1026 L HN 0.348 nan 8.230 nan 0.000 0.434 1027 E N 0.397 120.653 120.200 0.094 0.000 2.051 1027 E HA -0.261 4.089 4.350 -0.001 0.000 0.192 1027 E C 1.962 178.634 176.600 0.120 0.000 0.991 1027 E CA 1.472 57.956 56.400 0.140 0.000 0.799 1027 E CB 0.065 29.825 29.700 0.099 0.000 0.748 1027 E HN 0.525 nan 8.360 nan 0.000 0.449 1028 E N 0.193 120.455 120.200 0.104 0.000 2.152 1028 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 1028 E C 2.292 179.008 176.600 0.194 0.000 0.983 1028 E CA 0.612 57.113 56.400 0.168 0.000 0.818 1028 E CB 0.038 29.829 29.700 0.152 0.000 0.758 1028 E HN 0.337 nan 8.360 nan 0.000 0.467 1029 L N 0.570 121.824 121.223 0.052 0.000 2.056 1029 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 1029 L C 2.489 179.363 176.870 0.006 0.000 1.078 1029 L CA 0.970 55.809 54.840 -0.001 0.000 0.749 1029 L CB -0.514 41.453 42.059 -0.153 0.000 0.901 1029 L HN 0.239 nan 8.230 nan 0.000 0.433 1030 H N 0.024 119.138 119.070 0.074 0.000 2.387 1030 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 1030 H C 2.302 177.635 175.328 0.008 0.000 1.090 1030 H CA 1.335 57.405 56.048 0.037 0.000 1.332 1030 H CB -0.157 29.618 29.762 0.022 0.000 1.386 1030 H HN 0.454 nan 8.280 nan 0.000 0.516 1031 Q N -0.171 119.691 119.800 0.104 0.000 2.135 1031 Q HA -0.121 4.219 4.340 -0.001 0.000 0.204 1031 Q C 0.927 176.790 176.000 -0.228 0.000 0.981 1031 Q CA 1.084 56.832 55.803 -0.091 0.000 0.856 1031 Q CB 0.107 28.735 28.738 -0.182 0.000 0.902 1031 Q HN 0.647 nan 8.270 nan 0.000 0.425 1032 H N -1.185 117.895 119.070 0.016 0.000 2.528 1032 H HA 0.203 4.759 4.556 -0.001 0.000 0.282 1032 H C 1.150 176.499 175.328 0.036 0.000 1.097 1032 H CA 0.095 56.132 56.048 -0.017 0.000 1.121 1032 H CB 0.683 30.454 29.762 0.014 0.000 1.590 1032 H HN 0.161 nan 8.280 nan 0.000 0.553 1033 T N 0.732 115.359 114.554 0.123 0.000 2.699 1033 T HA -0.205 4.145 4.350 -0.001 0.000 0.268 1033 T C 1.933 176.668 174.700 0.059 0.000 1.036 1033 T CA 1.557 63.713 62.100 0.093 0.000 1.147 1033 T CB 0.136 69.058 68.868 0.090 0.000 0.862 1033 T HN 0.518 nan 8.240 nan 0.000 0.446 1034 E N 0.692 120.908 120.200 0.028 0.000 2.070 1034 E HA -0.260 4.090 4.350 -0.001 0.000 0.197 1034 E C 2.287 178.889 176.600 0.003 0.000 1.004 1034 E CA 1.546 57.944 56.400 -0.003 0.000 0.805 1034 E CB -0.048 29.636 29.700 -0.026 0.000 0.744 1034 E HN 0.595 nan 8.360 nan 0.000 0.451 1035 Q N -0.016 119.807 119.800 0.039 0.000 2.083 1035 Q HA -0.087 4.252 4.340 -0.001 0.000 0.198 1035 Q C 2.452 178.549 176.000 0.163 0.000 0.969 1035 Q CA 1.063 56.920 55.803 0.090 0.000 0.838 1035 Q CB -0.033 28.750 28.738 0.075 0.000 0.900 1035 Q HN 0.323 nan 8.270 nan 0.000 0.436 1036 L N 0.607 121.955 121.223 0.209 0.000 2.042 1036 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 1036 L C 2.452 179.324 176.870 0.005 0.000 1.076 1036 L CA 1.038 55.956 54.840 0.129 0.000 0.749 1036 L CB -0.799 41.334 42.059 0.122 0.000 0.893 1036 L HN 0.246 nan 8.230 nan 0.000 0.432 1037 V N -3.221 116.684 119.914 -0.015 0.000 2.720 1037 V HA -0.243 3.876 4.120 -0.001 0.000 0.256 1037 V C 1.833 177.866 176.094 -0.102 0.000 1.082 1037 V CA 1.438 63.700 62.300 -0.064 0.000 1.101 1037 V CB -0.650 31.134 31.823 -0.065 0.000 0.693 1037 V HN 0.533 nan 8.190 nan 0.000 0.479 1038 Q N 0.319 120.046 119.800 -0.122 0.000 2.356 1038 Q HA 0.173 4.512 4.340 -0.001 0.000 0.205 1038 Q C 0.322 176.345 176.000 0.037 0.000 0.901 1038 Q CA 0.196 55.892 55.803 -0.178 0.000 0.938 1038 Q CB 0.337 28.873 28.738 -0.336 0.000 1.081 1038 Q HN 0.813 nan 8.270 nan 0.000 0.517 1039 D N 0.390 120.745 120.400 -0.076 0.000 2.302 1039 D HA -0.047 4.592 4.640 -0.001 0.000 0.248 1039 D C 1.246 177.172 176.300 -0.624 0.000 1.094 1039 D CA -0.065 53.803 54.000 -0.221 0.000 0.897 1039 D CB 0.980 41.677 40.800 -0.173 0.000 1.200 1039 D HN 0.054 nan 8.370 nan 0.000 0.429 1040 Q N 2.091 121.256 119.800 -1.059 0.000 2.181 1040 Q HA -0.241 4.098 4.340 -0.001 0.000 0.205 1040 Q C 0.657 176.018 176.000 -1.064 0.000 0.980 1040 Q CA 1.521 56.213 55.803 -1.852 0.000 0.862 1040 Q CB -0.227 27.591 28.738 -1.534 0.000 0.905 1040 Q HN 0.729 nan 8.270 nan 0.000 0.429 1041 Y N -0.093 119.997 120.300 -0.351 0.000 2.559 1041 Y HA 0.320 4.869 4.550 -0.001 0.000 0.279 1041 Y C 2.650 178.492 175.900 -0.097 0.000 1.117 1041 Y CA -0.175 57.852 58.100 -0.122 0.000 1.263 1041 Y CB 0.039 38.395 38.460 -0.174 0.000 1.230 1041 Y HN 0.206 nan 8.280 nan 0.000 0.528 1042 G N 1.477 110.234 108.800 -0.072 0.000 2.442 1042 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.219 1042 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.219 1042 G C 1.241 176.091 174.900 -0.083 0.000 1.141 1042 G CA 1.505 46.555 45.100 -0.085 0.000 0.763 1042 G HN 0.613 nan 8.290 nan 0.000 0.554 1043 N N -0.780 117.811 118.700 -0.182 0.000 2.223 1043 N HA -0.162 4.577 4.740 -0.001 0.000 0.185 1043 N C 1.825 177.189 175.510 -0.243 0.000 1.016 1043 N CA 1.327 54.240 53.050 -0.229 0.000 0.863 1043 N CB -0.609 37.692 38.487 -0.309 0.000 0.983 1043 N HN 0.472 nan 8.380 nan 0.000 0.429 1044 Y N 0.013 120.306 120.300 -0.012 0.000 2.314 1044 Y HA -0.003 4.547 4.550 -0.001 0.000 0.293 1044 Y C 2.338 178.266 175.900 0.046 0.000 1.129 1044 Y CA 0.663 58.780 58.100 0.028 0.000 1.201 1044 Y CB -0.016 38.467 38.460 0.039 0.000 0.999 1044 Y HN -0.008 nan 8.280 nan 0.000 0.541 1045 V N -0.078 119.914 119.914 0.131 0.000 2.343 1045 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 1045 V C 2.135 178.272 176.094 0.072 0.000 1.051 1045 V CA 1.322 63.665 62.300 0.071 0.000 1.036 1045 V CB -0.493 31.325 31.823 -0.009 0.000 0.654 1045 V HN 0.361 nan 8.190 nan 0.000 0.451 1046 I N -0.060 120.526 120.570 0.027 0.000 2.252 1046 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 1046 I C 2.593 178.723 176.117 0.021 0.000 1.102 1046 I CA 1.534 62.841 61.300 0.013 0.000 1.385 1046 I CB -1.369 36.625 38.000 -0.009 0.000 1.064 1046 I HN 0.443 nan 8.210 nan 0.000 0.414 1047 Q N -0.483 119.327 119.800 0.016 0.000 2.135 1047 Q HA -0.255 4.085 4.340 -0.001 0.000 0.204 1047 Q C 2.316 178.306 176.000 -0.018 0.000 0.981 1047 Q CA 1.452 57.254 55.803 -0.002 0.000 0.856 1047 Q CB -0.400 28.351 28.738 0.023 0.000 0.902 1047 Q HN 0.567 nan 8.270 nan 0.000 0.425 1048 H N 0.401 119.464 119.070 -0.012 0.000 2.319 1048 H HA -0.122 4.433 4.556 -0.001 0.000 0.299 1048 H C 1.983 177.279 175.328 -0.053 0.000 1.092 1048 H CA 1.693 57.747 56.048 0.009 0.000 1.302 1048 H CB 0.081 29.904 29.762 0.101 0.000 1.373 1048 H HN 0.070 nan 8.280 nan 0.000 0.497 1049 V N 1.338 121.341 119.914 0.147 0.000 2.407 1049 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 1049 V C 3.069 179.132 176.094 -0.052 0.000 1.055 1049 V CA 1.472 63.818 62.300 0.077 0.000 1.049 1049 V CB -0.625 31.230 31.823 0.053 0.000 0.662 1049 V HN 0.301 nan 8.190 nan 0.000 0.455 1050 L N -0.339 120.824 121.223 -0.100 0.000 2.083 1050 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 1050 L C 2.565 179.161 176.870 -0.457 0.000 1.083 1050 L CA 1.625 56.367 54.840 -0.163 0.000 0.752 1050 L CB -0.472 41.530 42.059 -0.094 0.000 0.899 1050 L HN 0.418 nan 8.230 nan 0.000 0.433 1051 E N -1.280 118.530 120.200 -0.650 0.000 2.170 1051 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 1051 E C 1.333 177.398 176.600 -0.891 0.000 0.981 1051 E CA 0.732 56.504 56.400 -1.046 0.000 0.830 1051 E CB 0.192 29.199 29.700 -1.154 0.000 0.775 1051 E HN 0.593 nan 8.360 nan 0.000 0.470 1052 H N -1.006 117.893 119.070 -0.286 0.000 3.058 1052 H HA 0.249 4.804 4.556 -0.001 0.000 0.266 1052 H C 0.889 176.166 175.328 -0.085 0.000 1.135 1052 H CA 0.293 56.221 56.048 -0.198 0.000 1.174 1052 H CB 0.420 30.003 29.762 -0.297 0.000 1.581 1052 H HN 0.009 nan 8.280 nan 0.000 0.553 1053 G N 1.086 109.892 108.800 0.010 0.000 2.616 1053 G HA2 0.282 4.242 3.960 -0.001 0.000 0.268 1053 G HA3 0.282 4.242 3.960 -0.001 0.000 0.268 1053 G C 0.238 175.163 174.900 0.041 0.000 1.213 1053 G CA -0.617 44.513 45.100 0.050 0.000 0.926 1053 G HN 0.111 nan 8.290 nan 0.000 0.523 1054 R N 0.460 120.993 120.500 0.055 0.000 2.582 1054 R HA 0.133 4.473 4.340 -0.001 0.000 0.271 1054 R C -1.461 174.867 176.300 0.047 0.000 1.078 1054 R CA -1.234 54.895 56.100 0.048 0.000 1.127 1054 R CB 0.888 31.218 30.300 0.051 0.000 1.038 1054 R HN 0.250 nan 8.270 nan 0.000 0.500 1055 P HA -0.193 nan 4.420 nan 0.000 0.215 1055 P C 0.352 177.670 177.300 0.030 0.000 1.157 1055 P CA 1.367 64.486 63.100 0.033 0.000 0.874 1055 P CB 0.278 31.992 31.700 0.025 0.000 0.790 1056 E N -0.333 119.881 120.200 0.025 0.000 2.070 1056 E HA -0.209 4.141 4.350 -0.001 0.000 0.197 1056 E C 1.760 178.364 176.600 0.007 0.000 1.004 1056 E CA 1.528 57.931 56.400 0.006 0.000 0.805 1056 E CB -1.034 28.670 29.700 0.006 0.000 0.744 1056 E HN 0.365 nan 8.360 nan 0.000 0.451 1057 D N 0.415 120.861 120.400 0.077 0.000 2.149 1057 D HA -0.090 4.550 4.640 -0.001 0.000 0.201 1057 D C 1.649 178.056 176.300 0.178 0.000 0.972 1057 D CA 0.858 54.976 54.000 0.196 0.000 0.835 1057 D CB -0.085 40.876 40.800 0.268 0.000 0.966 1057 D HN 0.203 nan 8.370 nan 0.000 0.476 1058 K N 0.718 121.176 120.400 0.098 0.000 2.097 1058 K HA -0.019 4.300 4.320 -0.001 0.000 0.205 1058 K C 2.319 178.954 176.600 0.058 0.000 1.050 1058 K CA 0.652 56.984 56.287 0.076 0.000 0.938 1058 K CB -0.005 32.526 32.500 0.053 0.000 0.718 1058 K HN -0.080 nan 8.250 nan 0.000 0.442 1059 S N 1.343 117.062 115.700 0.031 0.000 2.382 1059 S HA -0.101 4.368 4.470 -0.001 0.000 0.228 1059 S C 1.712 176.306 174.600 -0.011 0.000 1.027 1059 S CA 1.220 59.424 58.200 0.007 0.000 0.991 1059 S CB -0.033 63.162 63.200 -0.008 0.000 0.823 1059 S HN 0.283 nan 8.310 nan 0.000 0.469 1060 K N 0.760 121.133 120.400 -0.046 0.000 2.057 1060 K HA 0.017 4.336 4.320 -0.001 0.000 0.207 1060 K C 1.941 178.551 176.600 0.017 0.000 1.049 1060 K CA 1.134 57.365 56.287 -0.094 0.000 0.931 1060 K CB -0.313 31.953 32.500 -0.390 0.000 0.714 1060 K HN 0.337 nan 8.250 nan 0.000 0.440 1061 I N 0.650 121.276 120.570 0.094 0.000 2.252 1061 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 1061 I C 2.196 178.342 176.117 0.048 0.000 1.102 1061 I CA 0.916 62.274 61.300 0.098 0.000 1.385 1061 I CB -0.231 37.831 38.000 0.104 0.000 1.064 1061 I HN -0.090 nan 8.210 nan 0.000 0.414 1062 V N 1.156 121.093 119.914 0.038 0.000 2.392 1062 V HA -0.324 3.795 4.120 -0.001 0.000 0.249 1062 V C 2.731 178.833 176.094 0.014 0.000 1.059 1062 V CA 1.998 64.313 62.300 0.025 0.000 1.051 1062 V CB -1.073 30.764 31.823 0.024 0.000 0.658 1062 V HN 0.513 nan 8.190 nan 0.000 0.455 1063 A N -0.624 122.201 122.820 0.007 0.000 1.940 1063 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 1063 A C 2.217 179.800 177.584 -0.000 0.000 1.176 1063 A CA 1.669 53.704 52.037 -0.003 0.000 0.631 1063 A CB -0.368 18.623 19.000 -0.016 0.000 0.814 1063 A HN 0.556 nan 8.150 nan 0.000 0.446 1064 E N -0.642 119.563 120.200 0.007 0.000 2.106 1064 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 1064 E C 1.763 178.363 176.600 0.000 0.000 0.984 1064 E CA 0.942 57.345 56.400 0.005 0.000 0.806 1064 E CB -0.240 29.471 29.700 0.018 0.000 0.750 1064 E HN 0.590 nan 8.360 nan 0.000 0.458 1065 I N 0.767 121.340 120.570 0.005 0.000 2.500 1065 I HA -0.106 4.064 4.170 -0.001 0.000 0.252 1065 I C 1.472 177.590 176.117 0.002 0.000 1.142 1065 I CA 0.358 61.659 61.300 0.001 0.000 1.451 1065 I CB -0.183 37.821 38.000 0.007 0.000 1.093 1065 I HN -0.121 nan 8.210 nan 0.000 0.430 1066 R N 0.695 121.198 120.500 0.004 0.000 2.504 1066 R HA 0.193 4.532 4.340 -0.001 0.000 0.291 1066 R C 1.125 177.426 176.300 0.002 0.000 0.974 1066 R CA 1.115 57.217 56.100 0.004 0.000 1.077 1066 R CB -0.139 30.163 30.300 0.003 0.000 0.926 1066 R HN 0.497 nan 8.270 nan 0.000 0.407 1067 G N 3.372 112.175 108.800 0.004 0.000 2.176 1067 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.253 1067 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.253 1067 G C 0.160 175.062 174.900 0.003 0.000 0.979 1067 G CA 0.281 45.383 45.100 0.004 0.000 0.641 1067 G HN 0.722 nan 8.290 nan 0.000 0.530 1068 N N -0.382 118.319 118.700 0.002 0.000 2.184 1068 N HA 0.188 4.928 4.740 -0.001 0.000 0.234 1068 N C 1.818 177.330 175.510 0.004 0.000 1.282 1068 N CA 0.592 53.643 53.050 0.001 0.000 0.877 1068 N CB 0.915 39.397 38.487 -0.008 0.000 1.184 1068 N HN 0.218 nan 8.380 nan 0.000 0.510 1069 V N 1.064 120.984 119.914 0.009 0.000 2.282 1069 V HA -0.237 3.883 4.120 -0.001 0.000 0.249 1069 V C 2.412 178.516 176.094 0.016 0.000 1.057 1069 V CA 1.431 63.739 62.300 0.013 0.000 1.032 1069 V CB -0.371 31.462 31.823 0.016 0.000 0.645 1069 V HN 0.229 nan 8.190 nan 0.000 0.447 1070 L N 0.150 121.384 121.223 0.018 0.000 1.989 1070 L HA -0.128 4.211 4.340 -0.001 0.000 0.211 1070 L C 2.474 179.357 176.870 0.021 0.000 1.071 1070 L CA 2.197 57.049 54.840 0.021 0.000 0.749 1070 L CB -0.597 41.477 42.059 0.025 0.000 0.890 1070 L HN 0.157 nan 8.230 nan 0.000 0.431 1071 V N -0.726 119.199 119.914 0.019 0.000 2.453 1071 V HA -0.202 3.918 4.120 -0.001 0.000 0.247 1071 V C 2.327 178.439 176.094 0.030 0.000 1.048 1071 V CA 1.857 64.171 62.300 0.023 0.000 1.049 1071 V CB -0.183 31.649 31.823 0.016 0.000 0.672 1071 V HN 0.494 nan 8.190 nan 0.000 0.457 1072 L N -0.265 120.967 121.223 0.014 0.000 2.217 1072 L HA -0.046 4.293 4.340 -0.001 0.000 0.211 1072 L C 2.649 179.539 176.870 0.033 0.000 1.107 1072 L CA 1.374 56.219 54.840 0.008 0.000 0.783 1072 L CB -0.590 41.454 42.059 -0.024 0.000 0.919 1072 L HN 0.290 nan 8.230 nan 0.000 0.442 1073 S N -0.235 115.484 115.700 0.030 0.000 2.399 1073 S HA -0.201 4.269 4.470 -0.001 0.000 0.231 1073 S C 1.669 176.304 174.600 0.058 0.000 1.022 1073 S CA 1.210 59.434 58.200 0.039 0.000 0.983 1073 S CB -0.134 63.086 63.200 0.033 0.000 0.803 1073 S HN 0.511 nan 8.310 nan 0.000 0.480 1074 Q N -0.062 119.772 119.800 0.057 0.000 2.320 1074 Q HA 0.115 4.455 4.340 -0.001 0.000 0.201 1074 Q C 0.122 176.153 176.000 0.052 0.000 0.910 1074 Q CA 0.078 55.925 55.803 0.073 0.000 0.946 1074 Q CB 0.220 28.981 28.738 0.038 0.000 1.062 1074 Q HN 0.472 nan 8.270 nan 0.000 0.503 1075 H N 1.104 120.103 119.070 -0.119 0.000 2.517 1075 H HA 0.117 4.672 4.556 -0.001 0.000 0.317 1075 H C 0.689 175.630 175.328 -0.644 0.000 1.080 1075 H CA 0.024 55.912 56.048 -0.267 0.000 1.301 1075 H CB 1.233 30.897 29.762 -0.163 0.000 1.425 1075 H HN 0.007 nan 8.280 nan 0.000 0.471 1076 K N 3.376 122.949 120.400 -1.379 0.000 2.052 1076 K HA -0.217 4.102 4.320 -0.001 0.000 0.215 1076 K C 0.941 176.840 176.600 -1.168 0.000 1.053 1076 K CA 2.186 57.336 56.287 -1.894 0.000 0.934 1076 K CB 0.009 31.521 32.500 -1.646 0.000 0.717 1076 K HN 0.508 nan 8.250 nan 0.000 0.450 1077 F N -0.604 119.189 119.950 -0.262 0.000 2.317 1077 F HA 0.166 4.692 4.527 -0.001 0.000 0.290 1077 F C 2.422 178.161 175.800 -0.102 0.000 1.075 1077 F CA 0.227 58.137 58.000 -0.149 0.000 1.380 1077 F CB -0.278 38.658 39.000 -0.105 0.000 1.093 1077 F HN 0.072 nan 8.300 nan 0.000 0.524 1078 A N 0.550 123.497 122.820 0.211 0.000 2.024 1078 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 1078 A C 2.286 179.857 177.584 -0.022 0.000 1.164 1078 A CA 1.948 53.978 52.037 -0.013 0.000 0.643 1078 A CB -1.161 17.744 19.000 -0.158 0.000 0.806 1078 A HN 0.425 nan 8.150 nan 0.000 0.451 1079 S N 0.927 116.606 115.700 -0.035 0.000 2.400 1079 S HA -0.231 4.239 4.470 -0.001 0.000 0.232 1079 S C 1.659 176.238 174.600 -0.035 0.000 1.025 1079 S CA 1.391 59.571 58.200 -0.033 0.000 0.993 1079 S CB -0.704 62.473 63.200 -0.039 0.000 0.808 1079 S HN 0.624 nan 8.310 nan 0.000 0.478 1080 N N 1.752 120.409 118.700 -0.071 0.000 2.120 1080 N HA -0.026 4.714 4.740 -0.001 0.000 0.188 1080 N C 1.808 177.292 175.510 -0.044 0.000 1.024 1080 N CA 1.413 54.422 53.050 -0.069 0.000 0.852 1080 N CB -0.816 37.594 38.487 -0.129 0.000 1.003 1080 N HN 0.374 nan 8.380 nan 0.000 0.424 1081 V N 1.052 120.935 119.914 -0.053 0.000 2.358 1081 V HA -0.134 3.985 4.120 -0.001 0.000 0.246 1081 V C 2.484 178.577 176.094 -0.002 0.000 1.047 1081 V CA 0.984 63.265 62.300 -0.031 0.000 1.035 1081 V CB -0.453 31.346 31.823 -0.040 0.000 0.658 1081 V HN 0.041 nan 8.190 nan 0.000 0.452 1082 V N -0.159 119.753 119.914 -0.002 0.000 2.332 1082 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 1082 V C 2.578 178.686 176.094 0.024 0.000 1.055 1082 V CA 2.196 64.503 62.300 0.012 0.000 1.038 1082 V CB -0.631 31.199 31.823 0.013 0.000 0.651 1082 V HN 0.595 nan 8.190 nan 0.000 0.450 1083 E N 0.383 120.600 120.200 0.027 0.000 2.058 1083 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 1083 E C 2.260 178.888 176.600 0.047 0.000 0.997 1083 E CA 1.271 57.695 56.400 0.040 0.000 0.801 1083 E CB -0.065 29.661 29.700 0.043 0.000 0.746 1083 E HN 0.412 nan 8.360 nan 0.000 0.450 1084 K N 0.216 120.653 120.400 0.062 0.000 2.209 1084 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 1084 K C 2.258 178.947 176.600 0.148 0.000 1.048 1084 K CA 0.590 56.958 56.287 0.136 0.000 0.940 1084 K CB -0.739 31.822 32.500 0.101 0.000 0.729 1084 K HN 0.260 nan 8.250 nan 0.000 0.451 1085 C N 0.356 119.701 119.300 0.075 0.000 2.453 1085 C HA -0.057 4.402 4.460 -0.001 0.000 0.277 1085 C C 2.794 177.807 174.990 0.038 0.000 1.262 1085 C CA 0.401 59.456 59.018 0.061 0.000 1.718 1085 C CB -0.615 27.147 27.740 0.037 0.000 2.031 1085 C HN 0.182 nan 8.230 nan 0.000 0.480 1086 V N 0.838 120.764 119.914 0.020 0.000 2.332 1086 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 1086 V C 2.404 178.472 176.094 -0.043 0.000 1.055 1086 V CA 2.631 64.930 62.300 -0.003 0.000 1.038 1086 V CB -1.282 30.543 31.823 0.002 0.000 0.651 1086 V HN 0.622 nan 8.190 nan 0.000 0.450 1087 T N -1.344 113.164 114.554 -0.077 0.000 2.857 1087 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 1087 T C 1.506 175.933 174.700 -0.456 0.000 1.048 1087 T CA 1.238 63.183 62.100 -0.258 0.000 1.139 1087 T CB -0.216 68.456 68.868 -0.326 0.000 0.874 1087 T HN 0.594 nan 8.240 nan 0.000 0.455 1088 H N -0.182 118.880 119.070 -0.014 0.000 2.755 1088 H HA 0.598 5.154 4.556 -0.001 0.000 0.273 1088 H C 0.982 176.304 175.328 -0.009 0.000 1.055 1088 H CA -0.290 55.748 56.048 -0.017 0.000 1.191 1088 H CB 0.224 29.965 29.762 -0.035 0.000 1.536 1088 H HN 0.299 nan 8.280 nan 0.000 0.529 1089 A N 1.685 124.543 122.820 0.063 0.000 2.327 1089 A HA 0.318 4.637 4.320 -0.001 0.000 0.255 1089 A C 1.082 178.681 177.584 0.026 0.000 1.099 1089 A CA 0.004 52.068 52.037 0.045 0.000 0.801 1089 A CB 0.343 19.361 19.000 0.029 0.000 1.062 1089 A HN 0.372 nan 8.150 nan 0.000 0.496 1090 S N -0.172 115.542 115.700 0.022 0.000 2.612 1090 S HA 0.103 4.572 4.470 -0.001 0.000 0.253 1090 S C 1.178 175.782 174.600 0.006 0.000 1.346 1090 S CA 0.606 58.815 58.200 0.014 0.000 0.976 1090 S CB 0.300 63.508 63.200 0.013 0.000 0.949 1090 S HN 0.792 nan 8.310 nan 0.000 0.584 1091 R N 0.640 121.142 120.500 0.003 0.000 2.070 1091 R HA -0.070 4.270 4.340 -0.001 0.000 0.232 1091 R C 2.664 178.965 176.300 0.001 0.000 1.138 1091 R CA 2.614 58.714 56.100 -0.000 0.000 0.936 1091 R CB -1.670 28.630 30.300 0.000 0.000 0.839 1091 R HN 0.975 nan 8.270 nan 0.000 0.429 1092 T N -1.548 113.008 114.554 0.003 0.000 2.759 1092 T HA -0.121 4.229 4.350 -0.001 0.000 0.269 1092 T C 1.623 176.325 174.700 0.004 0.000 1.042 1092 T CA 1.560 63.661 62.100 0.003 0.000 1.140 1092 T CB -0.349 68.521 68.868 0.003 0.000 0.864 1092 T HN 0.399 nan 8.240 nan 0.000 0.455 1093 E N 1.045 121.249 120.200 0.005 0.000 2.047 1093 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 1093 E C 2.718 179.322 176.600 0.007 0.000 0.987 1093 E CA 0.848 57.252 56.400 0.007 0.000 0.799 1093 E CB -0.120 29.587 29.700 0.011 0.000 0.752 1093 E HN 0.517 nan 8.360 nan 0.000 0.449 1094 R N 0.598 121.100 120.500 0.004 0.000 2.091 1094 R HA -0.127 4.213 4.340 -0.001 0.000 0.238 1094 R C 2.408 178.710 176.300 0.003 0.000 1.136 1094 R CA 1.078 57.179 56.100 0.001 0.000 0.959 1094 R CB -0.412 29.884 30.300 -0.006 0.000 0.856 1094 R HN 0.110 nan 8.270 nan 0.000 0.437 1095 A N 1.060 123.882 122.820 0.003 0.000 1.851 1095 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 1095 A C 2.423 180.011 177.584 0.007 0.000 1.195 1095 A CA 1.717 53.756 52.037 0.005 0.000 0.622 1095 A CB -0.884 18.119 19.000 0.004 0.000 0.831 1095 A HN 0.118 nan 8.150 nan 0.000 0.444 1096 V N 0.120 120.038 119.914 0.007 0.000 2.370 1096 V HA -0.307 3.813 4.120 -0.001 0.000 0.252 1096 V C 2.586 178.686 176.094 0.010 0.000 1.068 1096 V CA 2.179 64.484 62.300 0.008 0.000 1.061 1096 V CB -0.739 31.088 31.823 0.006 0.000 0.656 1096 V HN 0.553 nan 8.190 nan 0.000 0.455 1097 L N -1.127 120.103 121.223 0.010 0.000 2.072 1097 L HA -0.128 4.211 4.340 -0.001 0.000 0.205 1097 L C 2.312 179.191 176.870 0.015 0.000 1.079 1097 L CA 1.555 56.402 54.840 0.012 0.000 0.752 1097 L CB -0.407 41.659 42.059 0.012 0.000 0.906 1097 L HN 0.264 nan 8.230 nan 0.000 0.436 1098 I N -0.076 120.503 120.570 0.014 0.000 2.179 1098 I HA -0.309 3.861 4.170 -0.001 0.000 0.242 1098 I C 2.245 178.375 176.117 0.021 0.000 1.088 1098 I CA 1.467 62.777 61.300 0.017 0.000 1.357 1098 I CB -0.365 37.642 38.000 0.013 0.000 1.051 1098 I HN 0.293 nan 8.210 nan 0.000 0.409 1099 D N 1.177 121.588 120.400 0.018 0.000 2.106 1099 D HA -0.320 4.320 4.640 -0.001 0.000 0.191 1099 D C 2.095 178.409 176.300 0.024 0.000 0.997 1099 D CA 1.905 55.917 54.000 0.021 0.000 0.834 1099 D CB -0.154 40.656 40.800 0.016 0.000 0.956 1099 D HN 0.370 nan 8.370 nan 0.000 0.448 1100 E N -0.511 119.701 120.200 0.020 0.000 2.147 1100 E HA -0.204 4.146 4.350 -0.001 0.000 0.199 1100 E C 1.984 178.601 176.600 0.027 0.000 1.005 1100 E CA 1.323 57.735 56.400 0.021 0.000 0.810 1100 E CB -0.006 29.704 29.700 0.017 0.000 0.736 1100 E HN 0.254 nan 8.360 nan 0.000 0.460 1101 V N 0.154 120.086 119.914 0.029 0.000 2.719 1101 V HA -0.229 3.890 4.120 -0.001 0.000 0.252 1101 V C 2.376 178.498 176.094 0.047 0.000 1.065 1101 V CA 1.340 63.661 62.300 0.036 0.000 1.086 1101 V CB -0.167 31.677 31.823 0.034 0.000 0.700 1101 V HN 0.528 nan 8.190 nan 0.000 0.467 1102 C N 0.493 119.821 119.300 0.047 0.000 2.500 1102 C HA -0.084 4.375 4.460 -0.001 0.000 0.279 1102 C C 2.969 177.992 174.990 0.056 0.000 1.288 1102 C CA 1.513 60.566 59.018 0.058 0.000 1.710 1102 C CB -1.088 26.684 27.740 0.054 0.000 2.052 1102 C HN 0.696 nan 8.230 nan 0.000 0.488 1103 T N -1.812 112.768 114.554 0.043 0.000 3.148 1103 T HA 0.098 4.447 4.350 -0.001 0.000 0.253 1103 T C 0.381 175.102 174.700 0.036 0.000 1.134 1103 T CA 0.271 62.394 62.100 0.038 0.000 1.051 1103 T CB -0.250 68.635 68.868 0.029 0.000 0.959 1103 T HN 0.312 nan 8.240 nan 0.000 0.525 1104 M N 4.080 123.704 119.600 0.040 0.000 2.288 1104 M HA 0.390 4.870 4.480 -0.001 0.000 0.334 1104 M C -0.355 175.974 176.300 0.047 0.000 1.150 1104 M CA -1.006 54.316 55.300 0.038 0.000 1.118 1104 M CB 0.897 33.519 32.600 0.036 0.000 1.501 1104 M HN 0.335 nan 8.290 nan 0.000 0.462 1105 N N 1.335 120.060 118.700 0.042 0.000 2.362 1105 N HA 0.413 5.152 4.740 -0.001 0.000 0.299 1105 N C -1.870 173.673 175.510 0.055 0.000 1.170 1105 N CA -0.615 52.464 53.050 0.048 0.000 0.825 1105 N CB 1.675 40.180 38.487 0.030 0.000 1.299 1105 N HN 0.617 nan 8.380 nan 0.000 0.502 1106 D N -0.373 120.073 120.400 0.076 0.000 2.517 1106 D HA 0.405 5.044 4.640 -0.001 0.000 0.263 1106 D C 0.822 177.184 176.300 0.103 0.000 1.233 1106 D CA 0.629 54.680 54.000 0.085 0.000 0.849 1106 D CB -0.030 40.829 40.800 0.099 0.000 1.261 1106 D HN 0.930 nan 8.370 nan 0.000 0.516 1107 G N 3.727 112.566 108.800 0.064 0.000 2.543 1107 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.286 1107 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.286 1107 G C -1.259 173.651 174.900 0.016 0.000 1.153 1107 G CA 0.051 45.182 45.100 0.052 0.000 0.968 1107 G HN 0.481 nan 8.290 nan 0.000 0.544 1108 P HA 0.257 nan 4.420 nan 0.000 0.242 1108 P C 0.276 177.221 177.300 -0.591 0.000 1.197 1108 P CA 1.440 64.393 63.100 -0.245 0.000 0.765 1108 P CB -0.027 31.527 31.700 -0.243 0.000 0.936 1109 H N -3.414 115.587 119.070 -0.115 0.000 3.038 1109 H HA 0.478 5.033 4.556 -0.001 0.000 0.289 1109 H C 0.213 175.511 175.328 -0.049 0.000 1.510 1109 H CA -0.849 55.086 56.048 -0.188 0.000 1.227 1109 H CB 0.226 29.707 29.762 -0.468 0.000 1.880 1109 H HN -0.290 nan 8.280 nan 0.000 0.594 1110 S N -0.327 115.460 115.700 0.144 0.000 2.669 1110 S HA 0.547 5.016 4.470 -0.001 0.000 0.270 1110 S C 1.265 175.958 174.600 0.156 0.000 1.225 1110 S CA -0.231 58.048 58.200 0.131 0.000 0.991 1110 S CB 1.436 64.719 63.200 0.138 0.000 0.987 1110 S HN 0.803 nan 8.310 nan 0.000 0.552 1111 A N 0.627 123.511 122.820 0.108 0.000 1.873 1111 A HA 0.057 4.376 4.320 -0.001 0.000 0.215 1111 A C 2.150 179.782 177.584 0.080 0.000 1.186 1111 A CA 1.180 53.267 52.037 0.083 0.000 0.616 1111 A CB -1.269 17.766 19.000 0.058 0.000 0.823 1111 A HN 0.827 nan 8.150 nan 0.000 0.442 1112 L N -1.793 119.486 121.223 0.093 0.000 2.051 1112 L HA -0.277 4.062 4.340 -0.001 0.000 0.214 1112 L C 2.560 179.473 176.870 0.072 0.000 1.076 1112 L CA 2.188 57.078 54.840 0.084 0.000 0.758 1112 L CB -0.559 41.569 42.059 0.115 0.000 0.890 1112 L HN 0.645 nan 8.230 nan 0.000 0.433 1113 Y N 0.570 120.859 120.300 -0.020 0.000 2.053 1113 Y HA -0.357 4.193 4.550 -0.001 0.000 0.277 1113 Y C 2.646 178.467 175.900 -0.132 0.000 1.159 1113 Y CA 2.449 60.479 58.100 -0.117 0.000 1.125 1113 Y CB -0.702 37.619 38.460 -0.233 0.000 0.969 1113 Y HN 0.088 nan 8.280 nan 0.000 0.492 1114 T N 0.995 115.476 114.554 -0.122 0.000 2.788 1114 T HA -0.219 4.130 4.350 -0.001 0.000 0.268 1114 T C 1.910 176.486 174.700 -0.207 0.000 1.044 1114 T CA 1.986 63.962 62.100 -0.205 0.000 1.139 1114 T CB -0.312 68.538 68.868 -0.029 0.000 0.867 1114 T HN 0.369 nan 8.240 nan 0.000 0.454 1115 M N 1.118 120.648 119.600 -0.117 0.000 2.099 1115 M HA -0.009 4.471 4.480 -0.001 0.000 0.262 1115 M C 2.525 178.756 176.300 -0.115 0.000 1.067 1115 M CA 1.476 56.723 55.300 -0.089 0.000 1.124 1115 M CB -0.612 31.971 32.600 -0.029 0.000 1.353 1115 M HN 0.338 nan 8.290 nan 0.000 0.410 1116 M N 1.132 120.663 119.600 -0.116 0.000 2.195 1116 M HA -0.226 4.253 4.480 -0.001 0.000 0.260 1116 M C 1.564 177.795 176.300 -0.115 0.000 1.066 1116 M CA 1.987 57.232 55.300 -0.092 0.000 1.089 1116 M CB -1.017 31.547 32.600 -0.059 0.000 1.377 1116 M HN 0.196 nan 8.290 nan 0.000 0.411 1117 K N 0.247 120.510 120.400 -0.228 0.000 2.374 1117 K HA 0.220 4.539 4.320 -0.001 0.000 0.196 1117 K C -0.349 176.102 176.600 -0.249 0.000 1.023 1117 K CA -0.016 56.094 56.287 -0.295 0.000 1.103 1117 K CB 0.014 32.112 32.500 -0.670 0.000 0.848 1117 K HN 0.291 nan 8.250 nan 0.000 0.528 1118 D N 2.346 122.604 120.400 -0.236 0.000 2.302 1118 D HA -0.045 4.594 4.640 -0.001 0.000 0.248 1118 D C 1.205 177.185 176.300 -0.533 0.000 1.094 1118 D CA -0.327 53.504 54.000 -0.282 0.000 0.897 1118 D CB 1.423 42.115 40.800 -0.180 0.000 1.200 1118 D HN 0.280 nan 8.370 nan 0.000 0.429 1119 Q N 2.004 121.240 119.800 -0.939 0.000 2.297 1119 Q HA -0.229 4.111 4.340 -0.001 0.000 0.208 1119 Q C 0.612 176.080 176.000 -0.887 0.000 0.981 1119 Q CA 1.515 56.330 55.803 -1.647 0.000 0.876 1119 Q CB -0.215 27.623 28.738 -1.500 0.000 0.921 1119 Q HN 0.705 nan 8.270 nan 0.000 0.446 1120 Y N -0.214 119.923 120.300 -0.273 0.000 2.506 1120 Y HA 0.385 4.934 4.550 -0.001 0.000 0.287 1120 Y C 2.626 178.529 175.900 0.005 0.000 1.147 1120 Y CA -0.024 58.011 58.100 -0.107 0.000 1.241 1120 Y CB -0.031 38.330 38.460 -0.166 0.000 1.279 1120 Y HN 0.165 nan 8.280 nan 0.000 0.527 1121 A N 1.446 124.321 122.820 0.091 0.000 2.070 1121 A HA -0.262 4.057 4.320 -0.001 0.000 0.220 1121 A C 1.746 179.349 177.584 0.032 0.000 1.159 1121 A CA 2.030 54.099 52.037 0.053 0.000 0.656 1121 A CB -1.162 17.840 19.000 0.003 0.000 0.800 1121 A HN 0.743 nan 8.150 nan 0.000 0.453 1122 N N -1.473 117.215 118.700 -0.021 0.000 2.223 1122 N HA -0.229 4.511 4.740 -0.001 0.000 0.185 1122 N C 1.339 176.788 175.510 -0.102 0.000 1.016 1122 N CA 1.956 54.954 53.050 -0.086 0.000 0.863 1122 N CB -0.758 37.635 38.487 -0.156 0.000 0.983 1122 N HN 0.503 nan 8.380 nan 0.000 0.429 1123 Y N 0.233 120.513 120.300 -0.034 0.000 2.242 1123 Y HA -0.007 4.543 4.550 -0.001 0.000 0.291 1123 Y C 2.404 178.296 175.900 -0.014 0.000 1.137 1123 Y CA 0.823 58.907 58.100 -0.026 0.000 1.181 1123 Y CB -0.321 38.125 38.460 -0.023 0.000 0.989 1123 Y HN -0.015 nan 8.280 nan 0.000 0.527 1124 V N -1.136 118.864 119.914 0.143 0.000 2.427 1124 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 1124 V C 2.168 178.288 176.094 0.042 0.000 1.051 1124 V CA 1.513 63.860 62.300 0.079 0.000 1.048 1124 V CB -0.828 31.032 31.823 0.061 0.000 0.666 1124 V HN 0.235 nan 8.190 nan 0.000 0.456 1125 V N -0.295 119.634 119.914 0.025 0.000 2.307 1125 V HA -0.330 3.790 4.120 -0.001 0.000 0.245 1125 V C 2.395 178.492 176.094 0.004 0.000 1.045 1125 V CA 2.335 64.641 62.300 0.011 0.000 1.024 1125 V CB -0.715 31.107 31.823 -0.001 0.000 0.651 1125 V HN 0.594 nan 8.190 nan 0.000 0.449 1126 Q N 0.451 120.242 119.800 -0.015 0.000 1.985 1126 Q HA -0.345 3.995 4.340 -0.001 0.000 0.207 1126 Q C 2.353 178.354 176.000 0.000 0.000 0.996 1126 Q CA 2.537 58.328 55.803 -0.020 0.000 0.851 1126 Q CB -0.203 28.495 28.738 -0.066 0.000 0.921 1126 Q HN 0.477 nan 8.270 nan 0.000 0.418 1127 K N 0.318 120.728 120.400 0.016 0.000 2.160 1127 K HA -0.131 4.188 4.320 -0.001 0.000 0.206 1127 K C 1.911 178.513 176.600 0.005 0.000 1.047 1127 K CA 1.610 57.906 56.287 0.015 0.000 0.930 1127 K CB -0.281 32.237 32.500 0.030 0.000 0.720 1127 K HN 0.314 nan 8.250 nan 0.000 0.450 1128 M N -0.312 119.294 119.600 0.010 0.000 2.229 1128 M HA -0.132 4.347 4.480 -0.001 0.000 0.264 1128 M C 1.341 177.642 176.300 0.003 0.000 1.063 1128 M CA 0.944 56.248 55.300 0.006 0.000 1.114 1128 M CB -0.028 32.580 32.600 0.013 0.000 1.387 1128 M HN 0.126 nan 8.290 nan 0.000 0.420 1129 I N 0.471 121.044 120.570 0.004 0.000 2.110 1129 I HA -0.299 3.870 4.170 -0.001 0.000 0.236 1129 I C 1.757 177.873 176.117 -0.003 0.000 1.068 1129 I CA 1.647 62.948 61.300 0.002 0.000 1.333 1129 I CB -1.607 36.396 38.000 0.005 0.000 1.054 1129 I HN 0.310 nan 8.210 nan 0.000 0.402 1130 D N 0.786 121.185 120.400 -0.003 0.000 2.322 1130 D HA -0.143 4.496 4.640 -0.001 0.000 0.210 1130 D C 1.932 178.224 176.300 -0.013 0.000 0.983 1130 D CA 1.556 55.553 54.000 -0.006 0.000 0.902 1130 D CB 0.093 40.890 40.800 -0.005 0.000 0.905 1130 D HN 0.451 nan 8.370 nan 0.000 0.483 1131 V N -2.665 117.240 119.914 -0.015 0.000 3.612 1131 V HA 0.444 4.564 4.120 -0.001 0.000 0.268 1131 V C 0.926 177.010 176.094 -0.016 0.000 1.365 1131 V CA 0.013 62.300 62.300 -0.022 0.000 1.044 1131 V CB -0.030 31.773 31.823 -0.033 0.000 0.820 1131 V HN 0.024 nan 8.190 nan 0.000 0.444 1132 A N 1.611 124.425 122.820 -0.010 0.000 2.522 1132 A HA 0.265 4.584 4.320 -0.001 0.000 0.256 1132 A C 0.390 177.968 177.584 -0.010 0.000 1.086 1132 A CA 0.032 52.065 52.037 -0.008 0.000 0.763 1132 A CB -0.563 18.435 19.000 -0.004 0.000 1.024 1132 A HN 0.688 nan 8.150 nan 0.000 0.502 1133 E N 3.767 123.962 120.200 -0.009 0.000 2.452 1133 E HA 0.014 4.364 4.350 -0.001 0.000 0.261 1133 E C -1.478 175.114 176.600 -0.013 0.000 0.987 1133 E CA -1.238 55.156 56.400 -0.010 0.000 0.926 1133 E CB 0.221 29.917 29.700 -0.008 0.000 0.934 1133 E HN 0.472 nan 8.360 nan 0.000 0.452 1134 P HA -0.326 nan 4.420 nan 0.000 0.226 1134 P C 1.330 178.614 177.300 -0.026 0.000 1.154 1134 P CA 1.985 65.073 63.100 -0.021 0.000 0.918 1134 P CB 0.001 31.690 31.700 -0.018 0.000 0.790 1135 G N -0.704 108.085 108.800 -0.019 0.000 2.553 1135 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.218 1135 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.218 1135 G C 1.529 176.417 174.900 -0.020 0.000 1.195 1135 G CA 1.093 46.182 45.100 -0.018 0.000 0.779 1135 G HN 0.356 nan 8.290 nan 0.000 0.577 1136 Q N -0.623 119.169 119.800 -0.013 0.000 2.245 1136 Q HA 0.056 4.396 4.340 -0.001 0.000 0.201 1136 Q C 2.622 178.614 176.000 -0.014 0.000 0.955 1136 Q CA 0.433 56.231 55.803 -0.007 0.000 0.870 1136 Q CB -0.055 28.683 28.738 0.001 0.000 0.945 1136 Q HN 0.477 nan 8.270 nan 0.000 0.461 1137 R N 1.559 122.047 120.500 -0.021 0.000 2.103 1137 R HA -0.203 4.137 4.340 -0.001 0.000 0.242 1137 R C 2.171 178.442 176.300 -0.048 0.000 1.142 1137 R CA 1.681 57.766 56.100 -0.025 0.000 0.960 1137 R CB 0.002 30.287 30.300 -0.025 0.000 0.858 1137 R HN 0.043 nan 8.270 nan 0.000 0.439 1138 K N 0.621 120.969 120.400 -0.086 0.000 1.978 1138 K HA -0.183 4.136 4.320 -0.001 0.000 0.214 1138 K C 2.084 178.581 176.600 -0.171 0.000 1.049 1138 K CA 2.165 58.339 56.287 -0.188 0.000 0.939 1138 K CB -0.281 32.088 32.500 -0.218 0.000 0.721 1138 K HN 0.179 nan 8.250 nan 0.000 0.441 1139 I N 1.074 121.601 120.570 -0.072 0.000 2.091 1139 I HA -0.386 3.783 4.170 -0.001 0.000 0.240 1139 I C 2.376 178.537 176.117 0.073 0.000 1.046 1139 I CA 1.608 62.930 61.300 0.036 0.000 1.306 1139 I CB -0.660 37.364 38.000 0.041 0.000 1.018 1139 I HN 0.088 nan 8.210 nan 0.000 0.404 1140 V N 1.059 120.998 119.914 0.042 0.000 2.218 1140 V HA -0.390 3.729 4.120 -0.001 0.000 0.251 1140 V C 2.506 178.648 176.094 0.080 0.000 1.057 1140 V CA 2.727 65.061 62.300 0.057 0.000 1.022 1140 V CB -0.697 31.147 31.823 0.035 0.000 0.645 1140 V HN 0.422 nan 8.190 nan 0.000 0.451 1141 M N -1.085 118.550 119.600 0.058 0.000 2.149 1141 M HA -0.219 4.260 4.480 -0.001 0.000 0.261 1141 M C 2.154 178.539 176.300 0.141 0.000 1.064 1141 M CA 2.020 57.365 55.300 0.076 0.000 1.102 1141 M CB -0.936 31.687 32.600 0.037 0.000 1.369 1141 M HN 0.448 nan 8.290 nan 0.000 0.408 1142 H N 0.399 119.482 119.070 0.022 0.000 2.539 1142 H HA -0.090 4.465 4.556 -0.001 0.000 0.292 1142 H C 1.314 176.651 175.328 0.016 0.000 1.069 1142 H CA 0.711 56.766 56.048 0.013 0.000 1.244 1142 H CB 0.230 30.000 29.762 0.012 0.000 1.365 1142 H HN 0.367 nan 8.280 nan 0.000 0.575 1143 K N -0.227 120.266 120.400 0.155 0.000 2.358 1143 K HA 0.131 4.450 4.320 -0.001 0.000 0.200 1143 K C 1.085 177.785 176.600 0.166 0.000 1.030 1143 K CA -0.024 56.341 56.287 0.131 0.000 1.097 1143 K CB 1.002 33.590 32.500 0.147 0.000 0.862 1143 K HN 0.282 nan 8.250 nan 0.000 0.534 1144 I N -0.063 120.590 120.570 0.137 0.000 3.039 1144 I HA -0.046 4.123 4.170 -0.001 0.000 0.270 1144 I C 2.416 178.586 176.117 0.089 0.000 1.150 1144 I CA 0.107 61.512 61.300 0.174 0.000 1.448 1144 I CB -0.072 38.007 38.000 0.131 0.000 1.197 1144 I HN 0.041 nan 8.210 nan 0.000 0.450 1145 R N 2.599 123.117 120.500 0.030 0.000 2.136 1145 R HA -0.194 4.146 4.340 -0.001 0.000 0.242 1145 R C -0.506 175.739 176.300 -0.092 0.000 1.131 1145 R CA 2.585 58.681 56.100 -0.007 0.000 0.937 1145 R CB -1.626 28.676 30.300 0.003 0.000 0.863 1145 R HN 0.172 nan 8.270 nan 0.000 0.435 1146 P HA -0.187 nan 4.420 nan 0.000 0.219 1146 P C 0.062 177.157 177.300 -0.342 0.000 1.147 1146 P CA 1.729 64.614 63.100 -0.358 0.000 0.821 1146 P CB -0.301 31.081 31.700 -0.530 0.000 0.771 1147 H N -2.363 116.781 119.070 0.122 0.000 2.755 1147 H HA 0.184 4.740 4.556 -0.001 0.000 0.273 1147 H C 1.829 177.233 175.328 0.127 0.000 1.055 1147 H CA -0.630 55.522 56.048 0.173 0.000 1.191 1147 H CB -0.262 29.695 29.762 0.324 0.000 1.536 1147 H HN 0.075 nan 8.280 nan 0.000 0.529 1148 I N 2.089 122.734 120.570 0.125 0.000 2.381 1148 I HA -0.279 3.890 4.170 -0.001 0.000 0.255 1148 I C 2.162 178.321 176.117 0.070 0.000 1.140 1148 I CA 1.029 62.380 61.300 0.085 0.000 1.404 1148 I CB -0.293 37.731 38.000 0.041 0.000 1.075 1148 I HN 0.208 nan 8.210 nan 0.000 0.433 1149 A N -0.727 122.138 122.820 0.074 0.000 1.821 1149 A HA -0.197 4.122 4.320 -0.001 0.000 0.215 1149 A C 2.313 179.920 177.584 0.038 0.000 1.214 1149 A CA 2.446 54.510 52.037 0.046 0.000 0.608 1149 A CB -1.529 17.500 19.000 0.048 0.000 0.862 1149 A HN 0.423 nan 8.150 nan 0.000 0.448 1150 T N 0.616 115.221 114.554 0.084 0.000 2.869 1150 T HA -0.150 4.199 4.350 -0.001 0.000 0.270 1150 T C 1.757 176.481 174.700 0.039 0.000 1.082 1150 T CA 1.288 63.422 62.100 0.058 0.000 1.123 1150 T CB -0.527 68.448 68.868 0.179 0.000 0.856 1150 T HN 0.400 nan 8.240 nan 0.000 0.499 1151 L N 0.928 122.214 121.223 0.105 0.000 1.989 1151 L HA -0.117 4.223 4.340 -0.001 0.000 0.211 1151 L C 2.690 179.589 176.870 0.048 0.000 1.071 1151 L CA 1.606 56.521 54.840 0.124 0.000 0.749 1151 L CB -0.270 41.852 42.059 0.105 0.000 0.890 1151 L HN 0.073 nan 8.230 nan 0.000 0.431 1152 R N 0.192 120.682 120.500 -0.017 0.000 2.293 1152 R HA -0.159 4.180 4.340 -0.001 0.000 0.219 1152 R C 1.678 177.887 176.300 -0.152 0.000 1.091 1152 R CA 0.968 57.030 56.100 -0.063 0.000 1.004 1152 R CB -0.013 30.254 30.300 -0.054 0.000 0.865 1152 R HN 0.442 nan 8.270 nan 0.000 0.469 1153 K N -0.552 119.679 120.400 -0.282 0.000 2.525 1153 K HA -0.034 4.285 4.320 -0.001 0.000 0.192 1153 K C -0.642 175.501 176.600 -0.761 0.000 1.029 1153 K CA 0.485 56.456 56.287 -0.527 0.000 1.029 1153 K CB 0.224 32.317 32.500 -0.679 0.000 0.814 1153 K HN 0.070 nan 8.250 nan 0.000 0.503 1154 Y N -1.568 118.666 120.300 -0.110 0.000 2.545 1154 Y HA 0.141 4.691 4.550 -0.001 0.000 0.348 1154 Y C 1.477 177.234 175.900 -0.239 0.000 1.002 1154 Y CA -1.119 56.873 58.100 -0.179 0.000 1.039 1154 Y CB 1.621 39.999 38.460 -0.136 0.000 1.271 1154 Y HN -0.226 nan 8.280 nan 0.000 0.467 1155 T N -0.024 114.385 114.554 -0.240 0.000 2.857 1155 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 1155 T C 1.198 175.754 174.700 -0.241 0.000 1.048 1155 T CA 1.756 63.660 62.100 -0.327 0.000 1.139 1155 T CB -0.297 68.276 68.868 -0.492 0.000 0.874 1155 T HN 0.585 nan 8.240 nan 0.000 0.455 1156 Y N 1.276 121.588 120.300 0.019 0.000 2.263 1156 Y HA 0.237 4.787 4.550 -0.001 0.000 0.292 1156 Y C 2.726 178.608 175.900 -0.030 0.000 1.130 1156 Y CA -0.013 58.075 58.100 -0.020 0.000 1.179 1156 Y CB -1.161 37.251 38.460 -0.079 0.000 0.998 1156 Y HN 0.233 nan 8.280 nan 0.000 0.532 1157 G N 0.004 108.882 108.800 0.130 0.000 2.776 1157 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.209 1157 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.209 1157 G C 1.508 176.424 174.900 0.027 0.000 1.145 1157 G CA 0.256 45.403 45.100 0.079 0.000 0.791 1157 G HN 0.343 nan 8.290 nan 0.000 0.530 1158 K N -0.459 119.925 120.400 -0.027 0.000 2.186 1158 K HA 0.036 4.355 4.320 -0.001 0.000 0.202 1158 K C 1.987 178.519 176.600 -0.114 0.000 1.052 1158 K CA 0.392 56.621 56.287 -0.097 0.000 0.965 1158 K CB -0.110 32.287 32.500 -0.171 0.000 0.746 1158 K HN 0.260 nan 8.250 nan 0.000 0.457 1159 H N 0.740 119.785 119.070 -0.041 0.000 2.421 1159 H HA -0.033 4.522 4.556 -0.001 0.000 0.298 1159 H C 2.030 177.331 175.328 -0.045 0.000 1.087 1159 H CA 1.166 57.182 56.048 -0.054 0.000 1.330 1159 H CB 0.085 29.783 29.762 -0.107 0.000 1.388 1159 H HN 0.179 nan 8.280 nan 0.000 0.526 1160 I N -0.020 120.591 120.570 0.069 0.000 2.400 1160 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 1160 I C 2.496 178.629 176.117 0.027 0.000 1.109 1160 I CA 0.261 61.583 61.300 0.036 0.000 1.425 1160 I CB -0.130 37.885 38.000 0.025 0.000 1.094 1160 I HN 0.069 nan 8.210 nan 0.000 0.425 1161 L N 1.510 122.743 121.223 0.016 0.000 2.043 1161 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 1161 L C 2.483 179.355 176.870 0.004 0.000 1.075 1161 L CA 2.133 56.978 54.840 0.007 0.000 0.752 1161 L CB -0.680 41.372 42.059 -0.012 0.000 0.891 1161 L HN 0.220 nan 8.230 nan 0.000 0.432 1162 A N -0.337 122.483 122.820 -0.001 0.000 1.819 1162 A HA -0.238 4.081 4.320 -0.001 0.000 0.215 1162 A C 2.316 179.909 177.584 0.015 0.000 1.226 1162 A CA 1.790 53.829 52.037 0.003 0.000 0.608 1162 A CB -0.958 18.046 19.000 0.006 0.000 0.877 1162 A HN 0.389 nan 8.150 nan 0.000 0.452 1163 K N -0.526 119.889 120.400 0.025 0.000 2.127 1163 K HA -0.229 4.091 4.320 -0.001 0.000 0.212 1163 K C 1.694 178.305 176.600 0.018 0.000 1.050 1163 K CA 1.962 58.262 56.287 0.022 0.000 0.929 1163 K CB -0.736 31.778 32.500 0.024 0.000 0.715 1163 K HN 0.369 nan 8.250 nan 0.000 0.457 1164 L N 1.597 122.832 121.223 0.020 0.000 2.012 1164 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 1164 L C 0.147 177.028 176.870 0.018 0.000 1.073 1164 L CA 1.744 56.598 54.840 0.022 0.000 0.748 1164 L CB -0.633 41.443 42.059 0.029 0.000 0.891 1164 L HN 0.224 nan 8.230 nan 0.000 0.431 1165 E N 1.572 121.781 120.200 0.014 0.000 1.896 1165 E HA 0.105 4.454 4.350 -0.001 0.000 0.276 1165 E C -0.312 176.294 176.600 0.009 0.000 1.171 1165 E CA 0.251 56.658 56.400 0.011 0.000 1.118 1165 E CB -0.141 29.563 29.700 0.006 0.000 1.077 1165 E HN 0.345 nan 8.360 nan 0.000 0.452 1166 K N 0.000 120.406 120.400 0.009 0.000 2.780 1166 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 1166 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1166 K CB 0.000 32.503 32.500 0.005 0.000 1.064 1166 K HN 0.000 nan 8.250 nan 0.000 0.543