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 1m8x_1_B 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 KHILAKLEKY Y 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 3.993 3.960 0.054 0.000 0.244 828 G C 0.000 174.909 174.900 0.014 0.000 0.946 828 G CA 0.000 45.107 45.100 0.012 0.000 0.502 829 R N 1.907 122.416 120.500 0.015 0.000 2.575 829 R HA 0.503 4.875 4.340 0.054 0.000 0.292 829 R C 0.407 176.722 176.300 0.026 0.000 1.246 829 R CA 0.350 56.457 56.100 0.012 0.000 0.973 829 R CB 1.044 31.334 30.300 -0.018 0.000 1.187 829 R HN 0.574 nan 8.270 nan 0.000 0.478 830 S N 2.329 118.070 115.700 0.068 0.000 2.525 830 S HA -0.166 4.337 4.470 0.054 0.000 0.282 830 S C 1.083 175.704 174.600 0.035 0.000 1.324 830 S CA 0.219 58.470 58.200 0.085 0.000 1.025 830 S CB 0.853 64.159 63.200 0.177 0.000 0.820 830 S HN 0.875 nan 8.310 nan 0.000 0.514 831 R N 0.225 120.749 120.500 0.039 0.000 2.115 831 R HA -0.046 4.326 4.340 0.054 0.000 0.230 831 R C 2.176 178.508 176.300 0.054 0.000 1.111 831 R CA 1.115 57.239 56.100 0.040 0.000 0.976 831 R CB -0.457 29.872 30.300 0.049 0.000 0.870 831 R HN 0.702 nan 8.270 nan 0.000 0.445 832 L N 0.929 122.144 121.223 -0.013 0.000 2.012 832 L HA -0.161 4.212 4.340 0.054 0.000 0.210 832 L C 2.003 178.890 176.870 0.029 0.000 1.073 832 L CA 1.592 56.398 54.840 -0.056 0.000 0.748 832 L CB -0.771 41.060 42.059 -0.379 0.000 0.891 832 L HN 0.279 nan 8.230 nan 0.000 0.431 833 L N -0.308 120.895 121.223 -0.033 0.000 1.976 833 L HA -0.187 4.185 4.340 0.054 0.000 0.209 833 L C 2.527 179.370 176.870 -0.045 0.000 1.071 833 L CA 1.828 56.557 54.840 -0.184 0.000 0.746 833 L CB -1.125 40.759 42.059 -0.292 0.000 0.890 833 L HN 0.340 nan 8.230 nan 0.000 0.432 834 E N -0.027 120.160 120.200 -0.022 0.000 2.086 834 E HA -0.260 4.123 4.350 0.054 0.000 0.200 834 E C 1.908 178.523 176.600 0.025 0.000 1.012 834 E CA 1.748 58.141 56.400 -0.011 0.000 0.812 834 E CB -0.382 29.314 29.700 -0.007 0.000 0.743 834 E HN 0.595 nan 8.360 nan 0.000 0.453 835 D N -0.116 120.349 120.400 0.108 0.000 2.117 835 D HA -0.135 4.538 4.640 0.054 0.000 0.197 835 D C 1.700 178.125 176.300 0.209 0.000 0.987 835 D CA 0.516 54.603 54.000 0.145 0.000 0.829 835 D CB -0.514 40.446 40.800 0.268 0.000 0.961 835 D HN 0.124 nan 8.370 nan 0.000 0.460 836 F N 1.884 121.925 119.950 0.152 0.000 2.095 836 F HA -0.129 4.430 4.527 0.054 0.000 0.298 836 F C 2.048 177.806 175.800 -0.071 0.000 1.104 836 F CA 1.399 59.443 58.000 0.074 0.000 1.232 836 F CB -0.110 38.854 39.000 -0.060 0.000 0.987 836 F HN -0.197 nan 8.300 nan 0.000 0.475 837 R N -0.019 120.356 120.500 -0.209 0.000 2.293 837 R HA -0.087 4.286 4.340 0.054 0.000 0.219 837 R C 0.214 176.302 176.300 -0.352 0.000 1.091 837 R CA 1.019 56.895 56.100 -0.373 0.000 1.004 837 R CB -0.420 29.765 30.300 -0.191 0.000 0.865 837 R HN 0.270 nan 8.270 nan 0.000 0.469 838 N N 0.758 119.317 118.700 -0.237 0.000 2.535 838 N HA 0.085 4.857 4.740 0.054 0.000 0.294 838 N C -0.581 174.819 175.510 -0.183 0.000 1.408 838 N CA -0.101 52.835 53.050 -0.191 0.000 0.927 838 N CB 0.711 39.125 38.487 -0.122 0.000 1.276 838 N HN 0.074 nan 8.380 nan 0.000 0.505 839 N N 0.550 119.103 118.700 -0.245 0.000 2.758 839 N HA -0.245 4.528 4.740 0.054 0.000 0.245 839 N C 1.103 176.537 175.510 -0.127 0.000 1.059 839 N CA 0.640 53.578 53.050 -0.186 0.000 0.900 839 N CB -0.404 37.992 38.487 -0.152 0.000 1.145 839 N HN 0.383 nan 8.380 nan 0.000 0.590 840 R N -0.208 120.208 120.500 -0.139 0.000 2.211 840 R HA -0.084 4.289 4.340 0.054 0.000 0.240 840 R C 0.110 176.180 176.300 -0.383 0.000 1.144 840 R CA 1.117 57.064 56.100 -0.255 0.000 0.992 840 R CB -0.314 29.802 30.300 -0.306 0.000 0.869 840 R HN 0.428 nan 8.270 nan 0.000 0.462 841 Y N 0.086 120.389 120.300 0.004 0.000 2.464 841 Y HA 0.259 4.841 4.550 0.054 0.000 0.326 841 Y C -1.447 174.484 175.900 0.052 0.000 0.969 841 Y CA -2.354 55.775 58.100 0.050 0.000 1.270 841 Y CB 1.604 40.136 38.460 0.120 0.000 1.103 841 Y HN -0.083 nan 8.280 nan 0.000 0.491 842 P HA -0.109 nan 4.420 nan 0.000 0.214 842 P C 0.419 177.804 177.300 0.142 0.000 1.162 842 P CA 1.155 64.312 63.100 0.095 0.000 0.874 842 P CB 0.463 32.190 31.700 0.045 0.000 0.784 843 N N 0.477 119.266 118.700 0.148 0.000 3.114 843 N HA 0.095 4.867 4.740 0.054 0.000 0.289 843 N C -0.900 174.705 175.510 0.158 0.000 1.519 843 N CA -0.220 52.917 53.050 0.146 0.000 1.026 843 N CB -0.206 38.341 38.487 0.100 0.000 1.306 843 N HN -0.048 nan 8.380 nan 0.000 0.495 844 L N 2.297 123.627 121.223 0.177 0.000 2.371 844 L HA 0.281 4.653 4.340 0.054 0.000 0.272 844 L C 0.037 177.021 176.870 0.191 0.000 1.124 844 L CA 0.137 54.998 54.840 0.035 0.000 0.816 844 L CB 1.098 43.002 42.059 -0.258 0.000 1.129 844 L HN 0.491 nan 8.230 nan 0.000 0.448 845 Q N 3.252 123.126 119.800 0.124 0.000 2.394 845 Q HA 0.338 4.710 4.340 0.054 0.000 0.273 845 Q C 0.427 176.508 176.000 0.136 0.000 1.089 845 Q CA -0.890 55.031 55.803 0.196 0.000 0.812 845 Q CB 1.834 30.613 28.738 0.069 0.000 1.353 845 Q HN 0.596 nan 8.270 nan 0.000 0.438 846 L N 0.626 121.909 121.223 0.099 0.000 2.034 846 L HA -0.291 4.081 4.340 0.054 0.000 0.217 846 L C 2.439 179.281 176.870 -0.046 0.000 1.077 846 L CA 1.922 56.767 54.840 0.008 0.000 0.769 846 L CB -0.453 41.562 42.059 -0.073 0.000 0.890 846 L HN 0.751 nan 8.230 nan 0.000 0.435 847 R N -0.273 120.204 120.500 -0.039 0.000 2.193 847 R HA -0.161 4.212 4.340 0.054 0.000 0.229 847 R C 1.916 178.175 176.300 -0.068 0.000 1.110 847 R CA 1.064 57.137 56.100 -0.044 0.000 0.988 847 R CB -0.154 30.129 30.300 -0.027 0.000 0.871 847 R HN 0.520 nan 8.270 nan 0.000 0.458 848 E N 0.474 120.613 120.200 -0.102 0.000 2.435 848 E HA -0.056 4.326 4.350 0.054 0.000 0.195 848 E C 1.269 177.729 176.600 -0.233 0.000 1.029 848 E CA 0.525 56.833 56.400 -0.153 0.000 0.865 848 E CB 0.214 29.801 29.700 -0.187 0.000 0.833 848 E HN 0.492 nan 8.360 nan 0.000 0.510 849 I N -2.346 118.049 120.570 -0.292 0.000 3.884 849 I HA 0.357 4.559 4.170 0.054 0.000 0.330 849 I C 0.492 176.532 176.117 -0.129 0.000 1.451 849 I CA -0.719 60.343 61.300 -0.396 0.000 1.165 849 I CB 0.232 37.663 38.000 -0.949 0.000 1.097 849 I HN -0.251 nan 8.210 nan 0.000 0.404 850 A N 1.613 124.395 122.820 -0.064 0.000 2.548 850 A HA 0.438 4.791 4.320 0.054 0.000 0.247 850 A C 1.535 179.089 177.584 -0.049 0.000 1.067 850 A CA 0.783 52.794 52.037 -0.043 0.000 0.757 850 A CB -0.527 18.452 19.000 -0.035 0.000 0.996 850 A HN 1.167 nan 8.150 nan 0.000 0.504 851 G N 1.526 110.259 108.800 -0.111 0.000 2.195 851 G HA2 -0.205 3.787 3.960 0.054 0.000 0.246 851 G HA3 -0.205 3.787 3.960 0.054 0.000 0.246 851 G C 0.455 175.114 174.900 -0.402 0.000 0.984 851 G CA 0.561 45.515 45.100 -0.243 0.000 0.633 851 G HN 1.015 nan 8.290 nan 0.000 0.525 852 H N -0.232 118.808 119.070 -0.050 0.000 2.785 852 H HA 0.289 4.877 4.556 0.054 0.000 0.268 852 H C 2.201 177.561 175.328 0.054 0.000 1.153 852 H CA -0.047 56.015 56.048 0.024 0.000 1.111 852 H CB 0.295 30.073 29.762 0.027 0.000 1.633 852 H HN 0.304 nan 8.280 nan 0.000 0.576 853 I N 0.567 121.173 120.570 0.059 0.000 2.208 853 I HA -0.250 3.953 4.170 0.054 0.000 0.245 853 I C 2.325 178.522 176.117 0.134 0.000 1.097 853 I CA 1.110 62.451 61.300 0.068 0.000 1.363 853 I CB -0.425 37.593 38.000 0.030 0.000 1.051 853 I HN 0.216 nan 8.210 nan 0.000 0.413 854 M N 0.632 120.289 119.600 0.094 0.000 2.067 854 M HA -0.202 4.310 4.480 0.054 0.000 0.260 854 M C 2.294 178.669 176.300 0.125 0.000 1.069 854 M CA 1.792 57.145 55.300 0.087 0.000 1.117 854 M CB -1.184 31.439 32.600 0.038 0.000 1.334 854 M HN 0.400 nan 8.290 nan 0.000 0.407 855 E N -0.897 119.394 120.200 0.152 0.000 2.153 855 E HA -0.183 4.200 4.350 0.054 0.000 0.194 855 E C 1.890 178.563 176.600 0.122 0.000 0.988 855 E CA 1.229 57.705 56.400 0.127 0.000 0.811 855 E CB -0.674 29.103 29.700 0.128 0.000 0.746 855 E HN 0.309 nan 8.360 nan 0.000 0.466 856 F N 1.667 121.635 119.950 0.030 0.000 2.259 856 F HA -0.012 4.548 4.527 0.054 0.000 0.298 856 F C 2.318 178.142 175.800 0.040 0.000 1.088 856 F CA 1.066 59.074 58.000 0.013 0.000 1.358 856 F CB 0.052 39.049 39.000 -0.006 0.000 1.040 856 F HN -0.035 nan 8.300 nan 0.000 0.505 857 S N -0.947 114.893 115.700 0.233 0.000 2.461 857 S HA -0.105 4.398 4.470 0.054 0.000 0.228 857 S C 1.453 176.145 174.600 0.154 0.000 1.005 857 S CA 0.690 59.001 58.200 0.186 0.000 0.942 857 S CB -0.219 63.083 63.200 0.169 0.000 0.776 857 S HN 0.462 nan 8.310 nan 0.000 0.514 858 Q N 0.402 120.263 119.800 0.101 0.000 2.188 858 Q HA 0.253 4.625 4.340 0.054 0.000 0.212 858 Q C -0.796 175.199 176.000 -0.009 0.000 0.846 858 Q CA -0.074 55.783 55.803 0.090 0.000 0.989 858 Q CB 0.463 29.239 28.738 0.063 0.000 1.114 858 Q HN 0.270 nan 8.270 nan 0.000 0.488 859 D N 0.173 120.501 120.400 -0.120 0.000 2.256 859 D HA 0.027 4.699 4.640 0.054 0.000 0.246 859 D C 0.733 176.631 176.300 -0.670 0.000 1.042 859 D CA -0.281 53.513 54.000 -0.342 0.000 0.841 859 D CB 1.449 42.089 40.800 -0.268 0.000 1.223 859 D HN -0.037 nan 8.370 nan 0.000 0.470 860 Q N 2.364 121.390 119.800 -1.291 0.000 2.029 860 Q HA -0.286 4.086 4.340 0.054 0.000 0.209 860 Q C 0.892 176.466 176.000 -0.709 0.000 0.999 860 Q CA 1.722 56.515 55.803 -1.683 0.000 0.857 860 Q CB 0.005 27.906 28.738 -1.396 0.000 0.926 860 Q HN 0.655 nan 8.270 nan 0.000 0.415 861 H N -1.424 117.490 119.070 -0.259 0.000 2.436 861 H HA 0.041 4.630 4.556 0.054 0.000 0.294 861 H C 1.991 177.451 175.328 0.220 0.000 1.048 861 H CA 1.082 57.130 56.048 -0.000 0.000 1.353 861 H CB -0.235 29.501 29.762 -0.042 0.000 1.414 861 H HN 0.529 nan 8.280 nan 0.000 0.536 862 G N 0.183 109.065 108.800 0.137 0.000 2.404 862 G HA2 -0.265 3.728 3.960 0.054 0.000 0.215 862 G HA3 -0.265 3.728 3.960 0.054 0.000 0.215 862 G C 2.050 177.125 174.900 0.292 0.000 1.174 862 G CA 0.977 46.170 45.100 0.154 0.000 0.780 862 G HN 0.389 nan 8.290 nan 0.000 0.537 863 S N 0.125 115.905 115.700 0.135 0.000 2.353 863 S HA -0.175 4.328 4.470 0.054 0.000 0.222 863 S C 2.395 177.082 174.600 0.144 0.000 1.035 863 S CA 1.811 60.105 58.200 0.157 0.000 1.025 863 S CB -0.316 62.983 63.200 0.165 0.000 0.902 863 S HN 0.446 nan 8.310 nan 0.000 0.440 864 R N -0.811 119.759 120.500 0.118 0.000 2.105 864 R HA -0.125 4.247 4.340 0.054 0.000 0.239 864 R C 2.129 178.527 176.300 0.165 0.000 1.135 864 R CA 1.817 57.980 56.100 0.105 0.000 0.967 864 R CB -0.588 29.775 30.300 0.104 0.000 0.861 864 R HN 0.555 nan 8.270 nan 0.000 0.442 865 F N 0.895 120.934 119.950 0.147 0.000 2.216 865 F HA -0.101 4.458 4.527 0.054 0.000 0.300 865 F C 1.689 177.505 175.800 0.028 0.000 1.085 865 F CA 1.344 59.421 58.000 0.129 0.000 1.326 865 F CB -0.000 39.074 39.000 0.124 0.000 1.027 865 F HN -0.013 nan 8.300 nan 0.000 0.497 866 I N -0.263 120.281 120.570 -0.044 0.000 2.400 866 I HA -0.221 3.981 4.170 0.054 0.000 0.248 866 I C 2.291 178.289 176.117 -0.198 0.000 1.109 866 I CA 0.824 62.018 61.300 -0.178 0.000 1.425 866 I CB -0.600 37.416 38.000 0.025 0.000 1.094 866 I HN 0.154 nan 8.210 nan 0.000 0.425 867 Q N 0.936 120.686 119.800 -0.084 0.000 2.030 867 Q HA -0.173 4.200 4.340 0.054 0.000 0.204 867 Q C 2.014 177.909 176.000 -0.175 0.000 0.986 867 Q CA 1.472 57.226 55.803 -0.081 0.000 0.843 867 Q CB -0.208 28.545 28.738 0.025 0.000 0.904 867 Q HN 0.503 nan 8.270 nan 0.000 0.420 868 L N 0.259 121.386 121.223 -0.160 0.000 2.650 868 L HA -0.003 4.370 4.340 0.054 0.000 0.235 868 L C 1.673 178.374 176.870 -0.282 0.000 1.149 868 L CA 0.450 55.181 54.840 -0.182 0.000 0.887 868 L CB -0.010 41.994 42.059 -0.091 0.000 1.021 868 L HN 0.057 nan 8.230 nan 0.000 0.441 869 K N -0.251 119.922 120.400 -0.378 0.000 2.464 869 K HA 0.202 4.554 4.320 0.054 0.000 0.206 869 K C 1.656 178.031 176.600 -0.376 0.000 1.186 869 K CA 0.189 56.224 56.287 -0.421 0.000 0.990 869 K CB 0.432 32.541 32.500 -0.651 0.000 1.003 869 K HN 0.094 nan 8.250 nan 0.000 0.562 870 L N 0.618 121.597 121.223 -0.407 0.000 2.209 870 L HA 0.006 4.378 4.340 0.054 0.000 0.207 870 L C 1.644 178.146 176.870 -0.613 0.000 1.094 870 L CA 0.895 55.462 54.840 -0.454 0.000 0.790 870 L CB -0.170 41.590 42.059 -0.498 0.000 0.932 870 L HN 0.226 nan 8.230 nan 0.000 0.447 871 E N 0.766 120.457 120.200 -0.848 0.000 2.035 871 E HA -0.257 4.126 4.350 0.054 0.000 0.204 871 E C 1.614 177.770 176.600 -0.740 0.000 1.025 871 E CA 1.498 57.025 56.400 -1.455 0.000 0.835 871 E CB -0.172 28.921 29.700 -1.013 0.000 0.764 871 E HN 0.336 nan 8.360 nan 0.000 0.457 872 R N 0.940 121.190 120.500 -0.416 0.000 2.426 872 R HA 0.328 4.700 4.340 0.054 0.000 0.263 872 R C -0.232 175.960 176.300 -0.181 0.000 0.961 872 R CA 0.053 56.021 56.100 -0.220 0.000 1.086 872 R CB -0.589 29.619 30.300 -0.153 0.000 1.186 872 R HN -0.003 nan 8.270 nan 0.000 0.537 873 A N 1.091 123.775 122.820 -0.226 0.000 2.462 873 A HA 0.300 4.652 4.320 0.054 0.000 0.243 873 A C 0.159 177.679 177.584 -0.106 0.000 1.076 873 A CA 0.059 51.995 52.037 -0.169 0.000 0.773 873 A CB 0.233 19.113 19.000 -0.200 0.000 1.010 873 A HN 0.397 nan 8.150 nan 0.000 0.493 874 T N 1.934 116.443 114.554 -0.074 0.000 2.813 874 T HA 0.286 4.669 4.350 0.054 0.000 0.297 874 T C -1.433 173.248 174.700 -0.033 0.000 1.036 874 T CA -1.057 61.016 62.100 -0.045 0.000 1.044 874 T CB 0.378 69.226 68.868 -0.034 0.000 0.993 874 T HN 0.425 nan 8.240 nan 0.000 0.535 875 P HA -0.042 nan 4.420 nan 0.000 0.215 875 P C 1.260 178.560 177.300 -0.001 0.000 1.157 875 P CA 1.473 64.567 63.100 -0.011 0.000 0.868 875 P CB -0.092 31.601 31.700 -0.012 0.000 0.788 876 A N -0.082 122.736 122.820 -0.003 0.000 1.865 876 A HA -0.270 4.082 4.320 0.054 0.000 0.217 876 A C 2.172 179.763 177.584 0.012 0.000 1.191 876 A CA 1.949 53.989 52.037 0.004 0.000 0.623 876 A CB -1.386 17.612 19.000 -0.002 0.000 0.826 876 A HN 0.168 nan 8.150 nan 0.000 0.444 877 E N -0.974 119.224 120.200 -0.004 0.000 2.058 877 E HA -0.242 4.140 4.350 0.054 0.000 0.194 877 E C 2.337 178.950 176.600 0.022 0.000 0.997 877 E CA 1.411 57.805 56.400 -0.009 0.000 0.801 877 E CB -0.185 29.489 29.700 -0.044 0.000 0.746 877 E HN 0.586 nan 8.360 nan 0.000 0.450 878 R N 0.716 121.231 120.500 0.025 0.000 2.091 878 R HA -0.240 4.132 4.340 0.054 0.000 0.238 878 R C 2.405 178.850 176.300 0.241 0.000 1.136 878 R CA 1.817 57.978 56.100 0.102 0.000 0.959 878 R CB -0.057 30.278 30.300 0.057 0.000 0.856 878 R HN 0.027 nan 8.270 nan 0.000 0.437 879 Q N 0.675 120.560 119.800 0.141 0.000 2.124 879 Q HA -0.103 4.269 4.340 0.054 0.000 0.202 879 Q C 1.978 178.078 176.000 0.167 0.000 0.977 879 Q CA 1.596 57.488 55.803 0.148 0.000 0.850 879 Q CB -0.233 28.542 28.738 0.063 0.000 0.901 879 Q HN 0.463 nan 8.270 nan 0.000 0.429 880 L N -0.915 120.372 121.223 0.108 0.000 2.083 880 L HA -0.170 4.202 4.340 0.054 0.000 0.209 880 L C 2.226 179.152 176.870 0.094 0.000 1.083 880 L CA 0.947 55.831 54.840 0.073 0.000 0.752 880 L CB -0.488 41.591 42.059 0.033 0.000 0.899 880 L HN 0.125 nan 8.230 nan 0.000 0.433 881 V N -0.820 119.190 119.914 0.160 0.000 2.379 881 V HA -0.280 3.873 4.120 0.054 0.000 0.245 881 V C 2.188 178.413 176.094 0.218 0.000 1.044 881 V CA 1.635 64.057 62.300 0.203 0.000 1.036 881 V CB -0.539 31.456 31.823 0.287 0.000 0.664 881 V HN 0.293 nan 8.190 nan 0.000 0.453 882 F N 1.667 121.675 119.950 0.096 0.000 2.095 882 F HA -0.247 4.312 4.527 0.054 0.000 0.298 882 F C 2.267 177.973 175.800 -0.157 0.000 1.104 882 F CA 2.322 60.187 58.000 -0.226 0.000 1.232 882 F CB -0.404 38.424 39.000 -0.286 0.000 0.987 882 F HN 0.228 nan 8.300 nan 0.000 0.475 883 N N -0.142 118.561 118.700 0.005 0.000 2.132 883 N HA -0.241 4.531 4.740 0.054 0.000 0.191 883 N C 1.367 176.791 175.510 -0.143 0.000 1.015 883 N CA 1.627 54.636 53.050 -0.069 0.000 0.864 883 N CB -0.280 38.209 38.487 0.005 0.000 1.006 883 N HN 0.478 nan 8.380 nan 0.000 0.430 884 E N -0.062 120.074 120.200 -0.107 0.000 2.478 884 E HA -0.031 4.352 4.350 0.054 0.000 0.194 884 E C 1.138 177.665 176.600 -0.122 0.000 1.045 884 E CA 0.408 56.752 56.400 -0.094 0.000 0.868 884 E CB 0.274 29.947 29.700 -0.044 0.000 0.885 884 E HN 0.573 nan 8.360 nan 0.000 0.505 885 I N -3.153 117.288 120.570 -0.215 0.000 4.288 885 I HA 0.092 4.294 4.170 0.054 0.000 0.331 885 I C 1.626 177.543 176.117 -0.333 0.000 1.322 885 I CA -0.124 61.051 61.300 -0.208 0.000 1.149 885 I CB 0.100 38.029 38.000 -0.118 0.000 1.112 885 I HN -0.091 nan 8.210 nan 0.000 0.403 886 L N 1.353 122.247 121.223 -0.548 0.000 1.990 886 L HA -0.215 4.157 4.340 0.054 0.000 0.213 886 L C 2.613 179.321 176.870 -0.269 0.000 1.072 886 L CA 2.357 56.850 54.840 -0.578 0.000 0.755 886 L CB -0.917 40.724 42.059 -0.696 0.000 0.889 886 L HN 0.478 nan 8.230 nan 0.000 0.432 887 Q N 0.164 119.850 119.800 -0.191 0.000 2.045 887 Q HA -0.118 4.255 4.340 0.054 0.000 0.206 887 Q C 1.468 177.431 176.000 -0.062 0.000 0.991 887 Q CA 2.231 57.973 55.803 -0.101 0.000 0.851 887 Q CB -0.502 28.187 28.738 -0.082 0.000 0.911 887 Q HN 0.612 nan 8.270 nan 0.000 0.418 888 A N -0.812 121.968 122.820 -0.065 0.000 2.833 888 A HA 0.608 4.960 4.320 0.054 0.000 0.293 888 A C 1.449 179.030 177.584 -0.005 0.000 1.338 888 A CA 0.562 52.581 52.037 -0.031 0.000 0.959 888 A CB -0.541 18.439 19.000 -0.034 0.000 1.094 888 A HN 0.437 nan 8.150 nan 0.000 0.569 889 A N -0.274 122.536 122.820 -0.017 0.000 1.883 889 A HA -0.189 4.163 4.320 0.054 0.000 0.217 889 A C 1.920 179.579 177.584 0.125 0.000 1.186 889 A CA 1.758 53.799 52.037 0.007 0.000 0.624 889 A CB -0.934 18.036 19.000 -0.048 0.000 0.822 889 A HN 0.802 nan 8.150 nan 0.000 0.444 890 Y N 0.167 120.455 120.300 -0.020 0.000 2.081 890 Y HA -0.353 4.229 4.550 0.054 0.000 0.280 890 Y C 2.772 178.656 175.900 -0.026 0.000 1.163 890 Y CA 2.001 60.087 58.100 -0.024 0.000 1.135 890 Y CB -0.199 38.216 38.460 -0.074 0.000 0.970 890 Y HN 0.546 nan 8.280 nan 0.000 0.498 891 Q N 0.556 120.407 119.800 0.085 0.000 2.152 891 Q HA -0.238 4.135 4.340 0.054 0.000 0.206 891 Q C 2.010 178.046 176.000 0.060 0.000 0.985 891 Q CA 2.060 57.851 55.803 -0.021 0.000 0.863 891 Q CB -0.340 28.363 28.738 -0.059 0.000 0.904 891 Q HN 0.648 nan 8.270 nan 0.000 0.422 892 L N -0.138 121.138 121.223 0.088 0.000 2.376 892 L HA -0.068 4.304 4.340 0.054 0.000 0.219 892 L C 2.360 179.306 176.870 0.126 0.000 1.133 892 L CA 0.321 55.220 54.840 0.098 0.000 0.816 892 L CB -0.164 41.955 42.059 0.100 0.000 0.933 892 L HN 0.383 nan 8.230 nan 0.000 0.449 893 M N -0.479 119.222 119.600 0.167 0.000 2.236 893 M HA -0.072 4.440 4.480 0.054 0.000 0.266 893 M C 1.624 178.027 176.300 0.172 0.000 1.070 893 M CA 1.156 56.559 55.300 0.171 0.000 1.137 893 M CB 0.059 32.762 32.600 0.172 0.000 1.378 893 M HN 0.206 nan 8.290 nan 0.000 0.426 894 V N -2.843 117.186 119.914 0.192 0.000 3.331 894 V HA 0.205 4.357 4.120 0.054 0.000 0.332 894 V C -0.123 176.044 176.094 0.122 0.000 1.341 894 V CA -0.383 62.035 62.300 0.197 0.000 1.218 894 V CB -0.777 31.162 31.823 0.193 0.000 1.152 894 V HN 0.143 nan 8.190 nan 0.000 0.445 895 D N 0.132 120.542 120.400 0.016 0.000 2.217 895 D HA 0.202 4.874 4.640 0.054 0.000 0.243 895 D C 1.141 177.138 176.300 -0.505 0.000 1.054 895 D CA -0.053 53.864 54.000 -0.138 0.000 0.838 895 D CB 2.766 43.556 40.800 -0.017 0.000 1.162 895 D HN 0.021 nan 8.370 nan 0.000 0.472 896 V N 4.747 124.082 119.914 -0.966 0.000 2.363 896 V HA -0.284 3.868 4.120 0.054 0.000 0.254 896 V C 1.058 176.624 176.094 -0.880 0.000 1.074 896 V CA 1.977 63.298 62.300 -1.632 0.000 1.069 896 V CB -0.460 30.808 31.823 -0.924 0.000 0.659 896 V HN 0.609 nan 8.190 nan 0.000 0.455 897 F N -0.270 119.576 119.950 -0.174 0.000 2.680 897 F HA 0.386 4.946 4.527 0.055 0.000 0.290 897 F C 2.262 178.147 175.800 0.142 0.000 1.114 897 F CA 0.644 58.661 58.000 0.027 0.000 1.333 897 F CB -0.526 38.438 39.000 -0.061 0.000 1.091 897 F HN 0.181 nan 8.300 nan 0.000 0.606 898 G N 1.233 110.159 108.800 0.209 0.000 2.418 898 G HA2 -0.351 3.642 3.960 0.054 0.000 0.217 898 G HA3 -0.351 3.642 3.960 0.054 0.000 0.217 898 G C 1.345 176.369 174.900 0.207 0.000 1.158 898 G CA 1.296 46.511 45.100 0.191 0.000 0.771 898 G HN 0.499 nan 8.290 nan 0.000 0.545 899 N N -0.155 118.636 118.700 0.151 0.000 2.132 899 N HA -0.280 4.492 4.740 0.054 0.000 0.191 899 N C 1.807 177.380 175.510 0.104 0.000 1.015 899 N CA 1.944 55.055 53.050 0.101 0.000 0.864 899 N CB -0.723 37.776 38.487 0.020 0.000 1.006 899 N HN 0.437 nan 8.380 nan 0.000 0.430 900 Y N 0.096 120.462 120.300 0.110 0.000 2.242 900 Y HA -0.004 4.578 4.550 0.053 0.000 0.291 900 Y C 2.485 178.461 175.900 0.127 0.000 1.137 900 Y CA 0.766 58.937 58.100 0.117 0.000 1.181 900 Y CB -0.426 38.099 38.460 0.109 0.000 0.989 900 Y HN -0.007 nan 8.280 nan 0.000 0.527 901 V N -0.186 119.910 119.914 0.303 0.000 2.358 901 V HA -0.269 3.884 4.120 0.054 0.000 0.246 901 V C 2.214 178.485 176.094 0.295 0.000 1.047 901 V CA 1.305 63.747 62.300 0.238 0.000 1.035 901 V CB -0.538 31.429 31.823 0.239 0.000 0.658 901 V HN 0.323 nan 8.190 nan 0.000 0.452 902 I N -0.026 120.726 120.570 0.302 0.000 2.226 902 I HA -0.252 3.951 4.170 0.054 0.000 0.245 902 I C 2.585 178.921 176.117 0.364 0.000 1.100 902 I CA 1.588 63.088 61.300 0.334 0.000 1.374 902 I CB -1.402 36.756 38.000 0.262 0.000 1.057 902 I HN 0.439 nan 8.210 nan 0.000 0.413 903 Q N 0.473 120.455 119.800 0.303 0.000 2.096 903 Q HA -0.263 4.110 4.340 0.054 0.000 0.204 903 Q C 2.156 178.299 176.000 0.237 0.000 0.982 903 Q CA 1.673 57.657 55.803 0.300 0.000 0.850 903 Q CB -0.219 28.605 28.738 0.142 0.000 0.901 903 Q HN 0.232 nan 8.270 nan 0.000 0.422 904 K N 0.281 120.785 120.400 0.174 0.000 2.280 904 K HA -0.129 4.223 4.320 0.054 0.000 0.202 904 K C 1.264 177.873 176.600 0.014 0.000 1.047 904 K CA 1.087 57.438 56.287 0.106 0.000 0.942 904 K CB -0.110 32.384 32.500 -0.010 0.000 0.739 904 K HN 0.090 nan 8.250 nan 0.000 0.457 905 F N -1.183 118.802 119.950 0.059 0.000 2.416 905 F HA 0.093 4.653 4.527 0.054 0.000 0.296 905 F C 1.354 177.047 175.800 -0.179 0.000 1.099 905 F CA 0.669 58.635 58.000 -0.057 0.000 1.427 905 F CB -0.077 38.867 39.000 -0.094 0.000 1.079 905 F HN -0.038 nan 8.300 nan 0.000 0.536 906 F N 0.126 120.136 119.950 0.099 0.000 2.293 906 F HA -0.083 4.477 4.527 0.054 0.000 0.297 906 F C 2.257 177.786 175.800 -0.452 0.000 1.089 906 F CA 1.001 58.977 58.000 -0.039 0.000 1.377 906 F CB -0.363 38.661 39.000 0.041 0.000 1.051 906 F HN -0.071 nan 8.300 nan 0.000 0.511 907 E N -0.504 119.406 120.200 -0.483 0.000 2.028 907 E HA -0.134 4.248 4.350 0.054 0.000 0.190 907 E C 1.151 177.173 176.600 -0.964 0.000 0.984 907 E CA 1.305 56.999 56.400 -1.175 0.000 0.800 907 E CB -0.109 29.070 29.700 -0.868 0.000 0.758 907 E HN 0.371 nan 8.360 nan 0.000 0.448 908 F N -0.385 119.397 119.950 -0.279 0.000 2.706 908 F HA 0.291 4.850 4.527 0.053 0.000 0.313 908 F C 1.083 176.803 175.800 -0.134 0.000 1.096 908 F CA -0.382 57.503 58.000 -0.190 0.000 1.219 908 F CB 0.501 39.382 39.000 -0.199 0.000 1.051 908 F HN -0.122 nan 8.300 nan 0.000 0.568 909 G N 0.517 109.348 108.800 0.051 0.000 2.634 909 G HA2 0.346 4.338 3.960 0.054 0.000 0.255 909 G HA3 0.346 4.338 3.960 0.054 0.000 0.255 909 G C 0.065 174.971 174.900 0.010 0.000 1.205 909 G CA -0.301 44.855 45.100 0.093 0.000 0.884 909 G HN 0.226 nan 8.290 nan 0.000 0.549 910 S N -0.107 115.568 115.700 -0.041 0.000 2.601 910 S HA 0.151 4.654 4.470 0.054 0.000 0.271 910 S C 1.414 175.972 174.600 -0.071 0.000 1.305 910 S CA -0.557 57.606 58.200 -0.062 0.000 1.022 910 S CB 1.478 64.617 63.200 -0.102 0.000 0.940 910 S HN 0.708 nan 8.310 nan 0.000 0.525 911 L N 1.230 122.432 121.223 -0.034 0.000 2.081 911 L HA -0.122 4.251 4.340 0.054 0.000 0.212 911 L C 2.440 179.284 176.870 -0.043 0.000 1.080 911 L CA 2.358 57.190 54.840 -0.013 0.000 0.754 911 L CB -1.033 41.028 42.059 0.004 0.000 0.893 911 L HN 1.030 nan 8.230 nan 0.000 0.433 912 E N -1.085 119.066 120.200 -0.082 0.000 2.077 912 E HA -0.281 4.101 4.350 0.054 0.000 0.193 912 E C 2.117 178.614 176.600 -0.172 0.000 0.989 912 E CA 1.460 57.799 56.400 -0.102 0.000 0.800 912 E CB -0.151 29.481 29.700 -0.114 0.000 0.746 912 E HN 0.715 nan 8.360 nan 0.000 0.452 913 Q N 0.294 119.895 119.800 -0.332 0.000 2.050 913 Q HA -0.157 4.216 4.340 0.054 0.000 0.202 913 Q C 2.209 178.060 176.000 -0.248 0.000 0.980 913 Q CA 1.709 57.158 55.803 -0.589 0.000 0.840 913 Q CB 0.017 28.218 28.738 -0.895 0.000 0.898 913 Q HN 0.173 nan 8.270 nan 0.000 0.424 914 K N 0.102 120.397 120.400 -0.174 0.000 2.063 914 K HA -0.176 4.176 4.320 0.054 0.000 0.208 914 K C 1.957 178.571 176.600 0.024 0.000 1.048 914 K CA 0.929 57.140 56.287 -0.126 0.000 0.928 914 K CB -0.131 32.416 32.500 0.078 0.000 0.713 914 K HN 0.067 nan 8.250 nan 0.000 0.442 915 L N 0.979 122.219 121.223 0.028 0.000 2.046 915 L HA -0.149 4.223 4.340 0.054 0.000 0.208 915 L C 2.382 179.291 176.870 0.065 0.000 1.077 915 L CA 1.782 56.657 54.840 0.058 0.000 0.747 915 L CB -1.198 40.878 42.059 0.028 0.000 0.896 915 L HN 0.166 nan 8.230 nan 0.000 0.432 916 A N -0.907 121.947 122.820 0.058 0.000 1.902 916 A HA -0.173 4.180 4.320 0.054 0.000 0.217 916 A C 2.317 179.957 177.584 0.093 0.000 1.181 916 A CA 1.626 53.727 52.037 0.106 0.000 0.623 916 A CB -0.712 18.430 19.000 0.237 0.000 0.818 916 A HN 0.412 nan 8.150 nan 0.000 0.443 917 L N -0.757 120.508 121.223 0.070 0.000 2.083 917 L HA -0.187 4.186 4.340 0.054 0.000 0.209 917 L C 3.070 180.051 176.870 0.185 0.000 1.083 917 L CA 0.995 55.863 54.840 0.047 0.000 0.752 917 L CB -0.563 41.377 42.059 -0.198 0.000 0.899 917 L HN 0.432 nan 8.230 nan 0.000 0.433 918 A N -0.110 122.852 122.820 0.236 0.000 1.933 918 A HA -0.254 4.098 4.320 0.054 0.000 0.218 918 A C 2.205 179.862 177.584 0.121 0.000 1.175 918 A CA 1.918 54.096 52.037 0.234 0.000 0.628 918 A CB -0.423 18.703 19.000 0.210 0.000 0.814 918 A HN 0.374 nan 8.150 nan 0.000 0.444 919 E N -0.051 120.205 120.200 0.093 0.000 2.150 919 E HA -0.111 4.271 4.350 0.054 0.000 0.193 919 E C 2.025 178.661 176.600 0.059 0.000 0.985 919 E CA 0.875 57.311 56.400 0.059 0.000 0.814 919 E CB -0.122 29.608 29.700 0.050 0.000 0.752 919 E HN 0.387 nan 8.360 nan 0.000 0.466 920 R N -0.180 120.363 120.500 0.072 0.000 2.236 920 R HA 0.079 4.452 4.340 0.054 0.000 0.208 920 R C 2.121 178.461 176.300 0.067 0.000 1.036 920 R CA 0.569 56.715 56.100 0.077 0.000 1.001 920 R CB -0.226 30.111 30.300 0.061 0.000 0.896 920 R HN 0.363 nan 8.270 nan 0.000 0.464 921 I N 0.073 120.675 120.570 0.053 0.000 2.703 921 I HA -0.046 4.156 4.170 0.054 0.000 0.259 921 I C 1.141 177.250 176.117 -0.013 0.000 1.151 921 I CA -0.050 61.248 61.300 -0.004 0.000 1.470 921 I CB 0.053 38.070 38.000 0.029 0.000 1.112 921 I HN -0.032 nan 8.210 nan 0.000 0.437 922 R N 1.396 121.893 120.500 -0.005 0.000 2.494 922 R HA -0.035 4.338 4.340 0.054 0.000 0.291 922 R C 1.031 177.255 176.300 -0.126 0.000 0.953 922 R CA 1.283 57.357 56.100 -0.044 0.000 1.098 922 R CB 0.017 30.302 30.300 -0.025 0.000 0.911 922 R HN 0.496 nan 8.270 nan 0.000 0.407 923 G N 3.258 111.963 108.800 -0.159 0.000 2.195 923 G HA2 -0.252 3.740 3.960 0.054 0.000 0.246 923 G HA3 -0.252 3.740 3.960 0.054 0.000 0.246 923 G C 0.347 175.014 174.900 -0.389 0.000 0.984 923 G CA 0.259 45.193 45.100 -0.276 0.000 0.633 923 G HN 0.774 nan 8.290 nan 0.000 0.525 924 H N -0.483 118.531 119.070 -0.093 0.000 2.785 924 H HA 0.377 4.965 4.556 0.054 0.000 0.268 924 H C 2.171 177.408 175.328 -0.151 0.000 1.153 924 H CA 0.479 56.447 56.048 -0.134 0.000 1.111 924 H CB 0.378 29.946 29.762 -0.324 0.000 1.633 924 H HN 0.256 nan 8.280 nan 0.000 0.576 925 V N 0.963 120.857 119.914 -0.034 0.000 2.332 925 V HA -0.272 3.880 4.120 0.054 0.000 0.248 925 V C 2.510 178.575 176.094 -0.048 0.000 1.055 925 V CA 1.673 63.944 62.300 -0.048 0.000 1.038 925 V CB -0.472 31.325 31.823 -0.044 0.000 0.651 925 V HN 0.226 nan 8.190 nan 0.000 0.450 926 L N 0.320 121.504 121.223 -0.065 0.000 1.976 926 L HA -0.147 4.226 4.340 0.054 0.000 0.209 926 L C 2.720 179.552 176.870 -0.062 0.000 1.071 926 L CA 2.503 57.281 54.840 -0.104 0.000 0.746 926 L CB -0.942 40.967 42.059 -0.250 0.000 0.890 926 L HN 0.337 nan 8.230 nan 0.000 0.432 927 S N -0.856 114.831 115.700 -0.022 0.000 2.380 927 S HA -0.244 4.258 4.470 0.054 0.000 0.229 927 S C 2.064 176.679 174.600 0.024 0.000 1.043 927 S CA 2.083 60.300 58.200 0.030 0.000 1.038 927 S CB -0.532 62.741 63.200 0.122 0.000 0.872 927 S HN 0.467 nan 8.310 nan 0.000 0.456 928 L N 0.718 121.937 121.223 -0.006 0.000 2.072 928 L HA 0.005 4.378 4.340 0.054 0.000 0.205 928 L C 3.019 179.875 176.870 -0.024 0.000 1.079 928 L CA 1.093 55.921 54.840 -0.020 0.000 0.752 928 L CB -0.760 41.252 42.059 -0.077 0.000 0.906 928 L HN 0.443 nan 8.230 nan 0.000 0.436 929 A N 0.126 122.924 122.820 -0.036 0.000 1.940 929 A HA -0.158 4.195 4.320 0.054 0.000 0.219 929 A C 1.971 179.531 177.584 -0.039 0.000 1.176 929 A CA 1.406 53.419 52.037 -0.040 0.000 0.631 929 A CB -0.671 18.307 19.000 -0.037 0.000 0.814 929 A HN 0.420 nan 8.150 nan 0.000 0.446 930 L N -0.389 120.815 121.223 -0.032 0.000 2.645 930 L HA 0.120 4.492 4.340 0.054 0.000 0.234 930 L C 0.760 177.615 176.870 -0.026 0.000 1.165 930 L CA -0.179 54.643 54.840 -0.030 0.000 0.944 930 L CB -0.067 41.979 42.059 -0.022 0.000 1.149 930 L HN 0.362 nan 8.230 nan 0.000 0.446 931 Q N 0.499 120.284 119.800 -0.025 0.000 2.312 931 Q HA 0.173 4.546 4.340 0.054 0.000 0.263 931 Q C 0.675 176.623 176.000 -0.087 0.000 0.995 931 Q CA -0.282 55.510 55.803 -0.018 0.000 0.853 931 Q CB 2.285 31.049 28.738 0.043 0.000 1.300 931 Q HN 0.187 nan 8.270 nan 0.000 0.448 932 M N 3.625 123.118 119.600 -0.177 0.000 2.088 932 M HA -0.272 4.241 4.480 0.054 0.000 0.256 932 M C 0.461 176.479 176.300 -0.470 0.000 1.071 932 M CA 2.223 57.280 55.300 -0.406 0.000 1.097 932 M CB -0.018 32.167 32.600 -0.691 0.000 1.315 932 M HN 0.739 nan 8.290 nan 0.000 0.406 933 Y N -1.265 119.003 120.300 -0.052 0.000 2.389 933 Y HA 0.224 4.806 4.550 0.055 0.000 0.292 933 Y C 2.496 178.355 175.900 -0.068 0.000 1.117 933 Y CA 0.628 58.679 58.100 -0.081 0.000 1.195 933 Y CB -1.197 37.226 38.460 -0.061 0.000 1.076 933 Y HN 0.313 nan 8.280 nan 0.000 0.548 934 G N 0.596 109.467 108.800 0.119 0.000 2.529 934 G HA2 -0.378 3.614 3.960 0.054 0.000 0.219 934 G HA3 -0.378 3.614 3.960 0.054 0.000 0.219 934 G C 1.804 176.702 174.900 -0.003 0.000 1.177 934 G CA 1.695 46.834 45.100 0.064 0.000 0.773 934 G HN 0.636 nan 8.290 nan 0.000 0.573 935 C N 0.294 119.573 119.300 -0.034 0.000 2.403 935 C HA 0.101 4.593 4.460 0.054 0.000 0.282 935 C C 2.681 177.628 174.990 -0.072 0.000 1.297 935 C CA 0.835 59.819 59.018 -0.057 0.000 1.785 935 C CB -0.960 26.741 27.740 -0.065 0.000 1.963 935 C HN 0.313 nan 8.230 nan 0.000 0.507 936 R N 0.929 121.380 120.500 -0.081 0.000 2.148 936 R HA 0.049 4.421 4.340 0.054 0.000 0.227 936 R C 2.246 178.501 176.300 -0.075 0.000 1.103 936 R CA 1.133 57.171 56.100 -0.103 0.000 0.983 936 R CB -0.824 29.387 30.300 -0.147 0.000 0.874 936 R HN 0.609 nan 8.270 nan 0.000 0.451 937 V N 1.065 120.952 119.914 -0.044 0.000 2.446 937 V HA -0.123 4.030 4.120 0.054 0.000 0.244 937 V C 2.375 178.395 176.094 -0.123 0.000 1.039 937 V CA 0.889 63.178 62.300 -0.017 0.000 1.045 937 V CB -0.271 31.594 31.823 0.069 0.000 0.681 937 V HN 0.076 nan 8.190 nan 0.000 0.459 938 I N 0.325 120.828 120.570 -0.113 0.000 2.194 938 I HA -0.309 3.893 4.170 0.054 0.000 0.246 938 I C 2.584 178.597 176.117 -0.173 0.000 1.093 938 I CA 1.804 63.011 61.300 -0.156 0.000 1.355 938 I CB -1.197 36.743 38.000 -0.099 0.000 1.046 938 I HN 0.461 nan 8.210 nan 0.000 0.413 939 Q N 0.171 119.900 119.800 -0.119 0.000 2.096 939 Q HA -0.255 4.117 4.340 0.054 0.000 0.204 939 Q C 2.248 178.190 176.000 -0.096 0.000 0.982 939 Q CA 1.681 57.425 55.803 -0.098 0.000 0.850 939 Q CB -0.118 28.579 28.738 -0.069 0.000 0.901 939 Q HN 0.270 nan 8.270 nan 0.000 0.422 940 K N 0.548 120.902 120.400 -0.076 0.000 2.057 940 K HA -0.084 4.269 4.320 0.054 0.000 0.206 940 K C 1.860 178.420 176.600 -0.066 0.000 1.050 940 K CA 1.172 57.486 56.287 0.045 0.000 0.935 940 K CB -0.425 32.132 32.500 0.095 0.000 0.715 940 K HN 0.229 nan 8.250 nan 0.000 0.439 941 A N 0.813 123.298 122.820 -0.558 0.000 1.859 941 A HA -0.205 4.148 4.320 0.054 0.000 0.217 941 A C 2.143 179.531 177.584 -0.326 0.000 1.198 941 A CA 1.843 53.285 52.037 -0.992 0.000 0.629 941 A CB -0.975 17.312 19.000 -1.188 0.000 0.830 941 A HN 0.282 nan 8.150 nan 0.000 0.446 942 L N -0.898 120.182 121.223 -0.239 0.000 2.081 942 L HA -0.261 4.111 4.340 0.054 0.000 0.212 942 L C 2.674 179.448 176.870 -0.161 0.000 1.080 942 L CA 2.000 56.747 54.840 -0.155 0.000 0.754 942 L CB -0.506 41.471 42.059 -0.137 0.000 0.893 942 L HN 0.615 nan 8.230 nan 0.000 0.433 943 E N -0.219 119.863 120.200 -0.197 0.000 2.208 943 E HA -0.162 4.220 4.350 0.054 0.000 0.193 943 E C 1.303 177.525 176.600 -0.629 0.000 0.988 943 E CA 0.989 57.132 56.400 -0.428 0.000 0.828 943 E CB 0.186 29.557 29.700 -0.548 0.000 0.763 943 E HN 0.497 nan 8.360 nan 0.000 0.478 944 F N 0.218 120.140 119.950 -0.047 0.000 2.688 944 F HA 0.279 4.838 4.527 0.053 0.000 0.310 944 F C 0.543 176.377 175.800 0.057 0.000 1.098 944 F CA -0.560 57.448 58.000 0.013 0.000 1.228 944 F CB 0.464 39.500 39.000 0.061 0.000 1.042 944 F HN -0.071 nan 8.300 nan 0.000 0.557 945 I N -2.107 118.556 120.570 0.154 0.000 2.607 945 I HA 0.640 4.843 4.170 0.054 0.000 0.305 945 I C -2.592 173.558 176.117 0.054 0.000 0.995 945 I CA -2.554 58.828 61.300 0.137 0.000 1.148 945 I CB 1.069 39.152 38.000 0.138 0.000 1.323 945 I HN -0.280 nan 8.210 nan 0.000 0.461 946 P HA 0.050 nan 4.420 nan 0.000 0.270 946 P C 0.438 177.739 177.300 0.003 0.000 1.216 946 P CA 0.075 63.188 63.100 0.021 0.000 0.788 946 P CB 0.539 32.255 31.700 0.026 0.000 0.883 947 S N 0.118 115.813 115.700 -0.008 0.000 2.356 947 S HA -0.167 4.335 4.470 0.054 0.000 0.223 947 S C 1.355 175.948 174.600 -0.011 0.000 1.032 947 S CA 1.547 59.737 58.200 -0.016 0.000 1.005 947 S CB -0.796 62.393 63.200 -0.018 0.000 0.867 947 S HN 0.572 nan 8.310 nan 0.000 0.449 948 D N 0.972 121.369 120.400 -0.005 0.000 2.144 948 D HA -0.097 4.576 4.640 0.054 0.000 0.199 948 D C 2.089 178.388 176.300 -0.003 0.000 0.984 948 D CA 1.033 55.030 54.000 -0.005 0.000 0.834 948 D CB -0.266 40.533 40.800 -0.002 0.000 0.955 948 D HN 0.280 nan 8.370 nan 0.000 0.465 949 Q N 0.545 120.349 119.800 0.007 0.000 2.123 949 Q HA -0.044 4.328 4.340 0.054 0.000 0.199 949 Q C 2.189 178.188 176.000 -0.001 0.000 0.966 949 Q CA 0.919 56.730 55.803 0.015 0.000 0.845 949 Q CB -0.190 28.573 28.738 0.042 0.000 0.907 949 Q HN 0.418 nan 8.270 nan 0.000 0.439 950 Q N -0.060 119.734 119.800 -0.011 0.000 2.050 950 Q HA -0.112 4.260 4.340 0.054 0.000 0.202 950 Q C 1.716 177.703 176.000 -0.022 0.000 0.980 950 Q CA 1.364 57.151 55.803 -0.027 0.000 0.840 950 Q CB -0.226 28.488 28.738 -0.038 0.000 0.898 950 Q HN 0.542 nan 8.270 nan 0.000 0.424 951 N N 0.480 119.169 118.700 -0.018 0.000 2.223 951 N HA -0.173 4.600 4.740 0.054 0.000 0.185 951 N C 1.555 177.046 175.510 -0.032 0.000 1.016 951 N CA 0.748 53.787 53.050 -0.018 0.000 0.863 951 N CB 0.007 38.483 38.487 -0.019 0.000 0.983 951 N HN 0.287 nan 8.380 nan 0.000 0.429 952 E N 0.800 120.983 120.200 -0.028 0.000 2.077 952 E HA -0.141 4.242 4.350 0.054 0.000 0.193 952 E C 2.000 178.576 176.600 -0.040 0.000 0.989 952 E CA 0.991 57.371 56.400 -0.035 0.000 0.800 952 E CB 0.027 29.714 29.700 -0.021 0.000 0.746 952 E HN 0.372 nan 8.360 nan 0.000 0.452 953 M N 0.418 119.999 119.600 -0.031 0.000 2.077 953 M HA -0.160 4.353 4.480 0.054 0.000 0.261 953 M C 2.688 178.973 176.300 -0.025 0.000 1.070 953 M CA 1.370 56.651 55.300 -0.033 0.000 1.125 953 M CB -0.374 32.203 32.600 -0.038 0.000 1.339 953 M HN 0.166 nan 8.290 nan 0.000 0.409 954 V N -1.050 118.861 119.914 -0.005 0.000 2.490 954 V HA -0.242 3.910 4.120 0.054 0.000 0.250 954 V C 2.159 178.229 176.094 -0.040 0.000 1.061 954 V CA 2.048 64.380 62.300 0.054 0.000 1.064 954 V CB -1.103 30.801 31.823 0.135 0.000 0.670 954 V HN 0.493 nan 8.190 nan 0.000 0.461 955 R N 0.452 120.872 120.500 -0.134 0.000 2.139 955 R HA -0.234 4.138 4.340 0.054 0.000 0.243 955 R C 2.294 178.460 176.300 -0.224 0.000 1.145 955 R CA 2.284 58.220 56.100 -0.272 0.000 0.976 955 R CB -0.364 29.828 30.300 -0.180 0.000 0.866 955 R HN 0.739 nan 8.270 nan 0.000 0.449 956 E N -0.212 119.928 120.200 -0.101 0.000 2.150 956 E HA -0.146 4.236 4.350 0.054 0.000 0.193 956 E C 1.586 178.216 176.600 0.050 0.000 0.985 956 E CA 0.582 56.960 56.400 -0.037 0.000 0.814 956 E CB 0.111 29.792 29.700 -0.032 0.000 0.752 956 E HN 0.221 nan 8.360 nan 0.000 0.466 957 L N 1.276 122.539 121.223 0.067 0.000 2.362 957 L HA -0.044 4.329 4.340 0.054 0.000 0.219 957 L C 0.938 177.982 176.870 0.291 0.000 1.134 957 L CA 1.046 56.017 54.840 0.218 0.000 0.807 957 L CB -1.100 41.123 42.059 0.272 0.000 0.927 957 L HN 0.096 nan 8.230 nan 0.000 0.447 958 D N 0.205 120.586 120.400 -0.031 0.000 2.548 958 D HA 0.086 4.759 4.640 0.054 0.000 0.231 958 D C 1.416 177.678 176.300 -0.062 0.000 1.142 958 D CA 1.378 55.291 54.000 -0.145 0.000 0.866 958 D CB 0.875 41.387 40.800 -0.481 0.000 1.190 958 D HN 0.371 nan 8.370 nan 0.000 0.469 959 G N 3.285 112.053 108.800 -0.053 0.000 2.189 959 G HA2 -0.276 3.716 3.960 0.054 0.000 0.267 959 G HA3 -0.276 3.716 3.960 0.054 0.000 0.267 959 G C 0.816 175.457 174.900 -0.432 0.000 0.975 959 G CA 0.652 45.596 45.100 -0.260 0.000 0.644 959 G HN 0.719 nan 8.290 nan 0.000 0.537 960 H N -1.042 118.081 119.070 0.087 0.000 2.916 960 H HA 0.305 4.893 4.556 0.054 0.000 0.262 960 H C 2.201 177.572 175.328 0.071 0.000 1.178 960 H CA 0.442 56.530 56.048 0.066 0.000 1.090 960 H CB 0.201 29.994 29.762 0.051 0.000 1.657 960 H HN 0.251 nan 8.280 nan 0.000 0.601 961 V N 1.159 121.168 119.914 0.158 0.000 2.220 961 V HA -0.325 3.827 4.120 0.054 0.000 0.250 961 V C 2.429 178.578 176.094 0.091 0.000 1.056 961 V CA 1.875 64.222 62.300 0.078 0.000 1.016 961 V CB -0.612 31.190 31.823 -0.036 0.000 0.639 961 V HN 0.186 nan 8.190 nan 0.000 0.446 962 L N -0.224 121.063 121.223 0.108 0.000 2.042 962 L HA -0.180 4.193 4.340 0.054 0.000 0.210 962 L C 2.449 179.354 176.870 0.059 0.000 1.076 962 L CA 2.054 56.953 54.840 0.098 0.000 0.749 962 L CB -0.944 41.160 42.059 0.076 0.000 0.893 962 L HN 0.315 nan 8.230 nan 0.000 0.432 963 K N -0.767 119.679 120.400 0.077 0.000 2.032 963 K HA -0.217 4.136 4.320 0.054 0.000 0.209 963 K C 2.207 178.835 176.600 0.045 0.000 1.048 963 K CA 2.006 58.334 56.287 0.069 0.000 0.927 963 K CB -0.243 32.316 32.500 0.099 0.000 0.712 963 K HN 0.403 nan 8.250 nan 0.000 0.441 964 C N -0.055 119.273 119.300 0.047 0.000 2.453 964 C HA -0.052 4.441 4.460 0.054 0.000 0.277 964 C C 2.615 177.588 174.990 -0.029 0.000 1.262 964 C CA 0.334 59.356 59.018 0.007 0.000 1.718 964 C CB -0.622 27.128 27.740 0.016 0.000 2.031 964 C HN 0.319 nan 8.230 nan 0.000 0.480 965 V N 1.075 120.983 119.914 -0.009 0.000 2.255 965 V HA -0.228 3.925 4.120 0.054 0.000 0.247 965 V C 1.935 177.960 176.094 -0.115 0.000 1.051 965 V CA 1.829 64.102 62.300 -0.044 0.000 1.018 965 V CB -0.521 31.326 31.823 0.040 0.000 0.641 965 V HN 0.583 nan 8.190 nan 0.000 0.445 966 K N 0.239 120.577 120.400 -0.104 0.000 2.665 966 K HA 0.084 4.437 4.320 0.054 0.000 0.214 966 K C 0.039 176.742 176.600 0.172 0.000 1.032 966 K CA -0.031 56.204 56.287 -0.087 0.000 1.198 966 K CB -0.133 32.329 32.500 -0.063 0.000 0.941 966 K HN 0.444 nan 8.250 nan 0.000 0.491 967 D N 0.532 120.987 120.400 0.093 0.000 2.481 967 D HA 0.033 4.706 4.640 0.054 0.000 0.244 967 D C 0.416 176.597 176.300 -0.197 0.000 1.057 967 D CA -0.227 53.800 54.000 0.046 0.000 0.848 967 D CB 1.813 42.610 40.800 -0.006 0.000 1.388 967 D HN -0.022 nan 8.370 nan 0.000 0.475 968 Q N 2.265 121.985 119.800 -0.133 0.000 2.135 968 Q HA -0.173 4.199 4.340 0.054 0.000 0.204 968 Q C 0.846 176.680 176.000 -0.276 0.000 0.981 968 Q CA 1.639 57.231 55.803 -0.352 0.000 0.856 968 Q CB 0.320 29.033 28.738 -0.040 0.000 0.902 968 Q HN 0.452 nan 8.270 nan 0.000 0.425 969 N N -1.224 117.390 118.700 -0.143 0.000 2.420 969 N HA -0.009 4.764 4.740 0.054 0.000 0.185 969 N C 1.716 177.187 175.510 -0.065 0.000 1.033 969 N CA 1.026 54.033 53.050 -0.071 0.000 0.879 969 N CB -0.534 37.903 38.487 -0.084 0.000 1.071 969 N HN 0.258 nan 8.380 nan 0.000 0.437 970 G N 2.139 110.885 108.800 -0.090 0.000 2.450 970 G HA2 -0.321 3.672 3.960 0.054 0.000 0.220 970 G HA3 -0.321 3.672 3.960 0.054 0.000 0.220 970 G C 1.387 176.218 174.900 -0.115 0.000 1.130 970 G CA 1.444 46.497 45.100 -0.077 0.000 0.760 970 G HN 0.574 nan 8.290 nan 0.000 0.557 971 N N -0.402 118.161 118.700 -0.228 0.000 2.223 971 N HA -0.168 4.604 4.740 0.054 0.000 0.185 971 N C 1.781 177.107 175.510 -0.307 0.000 1.016 971 N CA 1.533 54.406 53.050 -0.295 0.000 0.863 971 N CB -0.603 37.609 38.487 -0.459 0.000 0.983 971 N HN 0.399 nan 8.380 nan 0.000 0.429 972 H N -0.792 118.170 119.070 -0.179 0.000 2.495 972 H HA 0.110 4.697 4.556 0.052 0.000 0.287 972 H C 1.780 177.043 175.328 -0.108 0.000 1.033 972 H CA 0.950 56.915 56.048 -0.138 0.000 1.307 972 H CB 0.265 29.939 29.762 -0.148 0.000 1.401 972 H HN 0.178 nan 8.280 nan 0.000 0.555 973 V N 0.475 120.386 119.914 -0.006 0.000 2.346 973 V HA -0.163 3.990 4.120 0.054 0.000 0.244 973 V C 2.677 178.743 176.094 -0.047 0.000 1.037 973 V CA 0.939 63.220 62.300 -0.031 0.000 1.029 973 V CB -0.388 31.413 31.823 -0.036 0.000 0.663 973 V HN 0.160 nan 8.190 nan 0.000 0.454 974 V N -0.164 119.714 119.914 -0.059 0.000 2.407 974 V HA -0.324 3.829 4.120 0.054 0.000 0.248 974 V C 2.427 178.478 176.094 -0.071 0.000 1.055 974 V CA 1.984 64.241 62.300 -0.071 0.000 1.049 974 V CB -0.825 30.957 31.823 -0.068 0.000 0.662 974 V HN 0.592 nan 8.190 nan 0.000 0.455 975 Q N -0.234 119.527 119.800 -0.064 0.000 2.079 975 Q HA -0.246 4.127 4.340 0.054 0.000 0.200 975 Q C 2.358 178.330 176.000 -0.048 0.000 0.974 975 Q CA 1.546 57.322 55.803 -0.045 0.000 0.840 975 Q CB -0.206 28.509 28.738 -0.039 0.000 0.898 975 Q HN 0.446 nan 8.270 nan 0.000 0.430 976 K N 0.797 121.167 120.400 -0.051 0.000 2.026 976 K HA -0.118 4.234 4.320 0.054 0.000 0.208 976 K C 1.978 178.514 176.600 -0.107 0.000 1.048 976 K CA 1.432 57.673 56.287 -0.077 0.000 0.929 976 K CB -0.600 31.858 32.500 -0.070 0.000 0.713 976 K HN 0.208 nan 8.250 nan 0.000 0.439 977 C N 0.315 119.561 119.300 -0.091 0.000 2.388 977 C HA -0.126 4.366 4.460 0.054 0.000 0.277 977 C C 2.477 177.395 174.990 -0.121 0.000 1.210 977 C CA 1.068 60.031 59.018 -0.093 0.000 1.743 977 C CB -1.040 26.660 27.740 -0.068 0.000 2.047 977 C HN 0.512 nan 8.230 nan 0.000 0.458 978 I N 1.563 122.065 120.570 -0.112 0.000 2.300 978 I HA -0.273 3.930 4.170 0.054 0.000 0.252 978 I C 2.432 178.412 176.117 -0.229 0.000 1.119 978 I CA 2.246 63.485 61.300 -0.102 0.000 1.384 978 I CB -0.549 37.435 38.000 -0.027 0.000 1.062 978 I HN 0.636 nan 8.210 nan 0.000 0.426 979 E N -1.333 118.669 120.200 -0.329 0.000 2.481 979 E HA 0.045 4.428 4.350 0.054 0.000 0.198 979 E C 1.628 177.957 176.600 -0.452 0.000 1.027 979 E CA 0.197 56.173 56.400 -0.706 0.000 0.900 979 E CB 0.164 29.607 29.700 -0.428 0.000 0.993 979 E HN 0.429 nan 8.360 nan 0.000 0.482 980 C N 0.143 119.277 119.300 -0.277 0.000 2.683 980 C HA 0.280 4.773 4.460 0.054 0.000 0.491 980 C C 1.001 175.900 174.990 -0.152 0.000 1.342 980 C CA -0.365 58.529 59.018 -0.207 0.000 2.476 980 C CB 0.384 28.014 27.740 -0.184 0.000 3.150 980 C HN 0.196 nan 8.230 nan 0.000 0.551 981 V N 2.250 122.091 119.914 -0.123 0.000 3.237 981 V HA 0.059 4.211 4.120 0.054 0.000 0.305 981 V C 0.166 176.219 176.094 -0.068 0.000 1.096 981 V CA 0.220 62.474 62.300 -0.077 0.000 1.130 981 V CB 0.243 32.038 31.823 -0.046 0.000 1.048 981 V HN 0.492 nan 8.190 nan 0.000 0.484 982 Q N 4.097 123.872 119.800 -0.041 0.000 2.297 982 Q HA 0.117 4.490 4.340 0.054 0.000 0.267 982 Q C -1.356 174.633 176.000 -0.020 0.000 1.006 982 Q CA -1.392 54.394 55.803 -0.029 0.000 0.896 982 Q CB 0.617 29.344 28.738 -0.018 0.000 1.186 982 Q HN 0.500 nan 8.270 nan 0.000 0.392 983 P HA -0.254 nan 4.420 nan 0.000 0.219 983 P C 0.365 177.662 177.300 -0.004 0.000 1.144 983 P CA 1.379 64.473 63.100 -0.010 0.000 0.806 983 P CB 0.464 32.167 31.700 0.006 0.000 0.771 984 Q N 0.962 120.763 119.800 0.002 0.000 2.030 984 Q HA -0.122 4.251 4.340 0.054 0.000 0.204 984 Q C 2.366 178.382 176.000 0.026 0.000 0.986 984 Q CA 2.306 58.114 55.803 0.009 0.000 0.843 984 Q CB -1.466 27.275 28.738 0.006 0.000 0.904 984 Q HN 0.424 nan 8.270 nan 0.000 0.420 985 S N -0.442 115.280 115.700 0.037 0.000 2.607 985 S HA 0.074 4.577 4.470 0.054 0.000 0.224 985 S C 1.246 175.955 174.600 0.182 0.000 0.969 985 S CA 0.231 58.481 58.200 0.085 0.000 0.927 985 S CB -0.164 63.071 63.200 0.058 0.000 0.772 985 S HN 0.266 nan 8.310 nan 0.000 0.533 986 L N 0.507 121.772 121.223 0.071 0.000 2.628 986 L HA 0.269 4.642 4.340 0.054 0.000 0.229 986 L C 2.404 179.190 176.870 -0.140 0.000 1.137 986 L CA -0.035 54.771 54.840 -0.057 0.000 0.909 986 L CB -0.200 41.783 42.059 -0.127 0.000 1.137 986 L HN 0.276 nan 8.230 nan 0.000 0.470 987 Q N 1.373 121.181 119.800 0.013 0.000 2.234 987 Q HA -0.227 4.145 4.340 0.054 0.000 0.206 987 Q C 1.909 177.901 176.000 -0.013 0.000 0.980 987 Q CA 1.960 57.758 55.803 -0.008 0.000 0.869 987 Q CB -0.312 28.449 28.738 0.038 0.000 0.912 987 Q HN 0.667 nan 8.270 nan 0.000 0.436 988 F N -2.658 117.229 119.950 -0.104 0.000 2.456 988 F HA 0.154 4.714 4.527 0.055 0.000 0.298 988 F C 1.533 177.227 175.800 -0.177 0.000 1.104 988 F CA 0.275 58.208 58.000 -0.111 0.000 1.435 988 F CB -0.290 38.657 39.000 -0.090 0.000 1.078 988 F HN 0.005 nan 8.300 nan 0.000 0.546 989 I N 0.282 120.230 120.570 -1.037 0.000 2.286 989 I HA -0.197 4.005 4.170 0.054 0.000 0.245 989 I C 2.165 177.747 176.117 -0.892 0.000 1.104 989 I CA 0.926 61.581 61.300 -1.076 0.000 1.397 989 I CB -0.315 37.055 38.000 -1.050 0.000 1.072 989 I HN 0.135 nan 8.210 nan 0.000 0.417 990 I N 1.043 121.293 120.570 -0.534 0.000 2.113 990 I HA -0.311 3.891 4.170 0.054 0.000 0.238 990 I C 2.038 178.072 176.117 -0.139 0.000 1.070 990 I CA 1.722 62.850 61.300 -0.287 0.000 1.332 990 I CB -0.703 37.217 38.000 -0.133 0.000 1.044 990 I HN 0.155 nan 8.210 nan 0.000 0.402 991 D N 0.617 120.958 120.400 -0.099 0.000 2.228 991 D HA -0.172 4.501 4.640 0.054 0.000 0.203 991 D C 2.130 178.430 176.300 0.000 0.000 0.988 991 D CA 1.507 55.496 54.000 -0.019 0.000 0.864 991 D CB -0.318 40.486 40.800 0.007 0.000 0.928 991 D HN 0.415 nan 8.370 nan 0.000 0.469 992 A N -0.612 122.171 122.820 -0.062 0.000 2.119 992 A HA 0.026 4.378 4.320 0.054 0.000 0.216 992 A C 1.827 179.525 177.584 0.190 0.000 1.152 992 A CA 0.196 52.239 52.037 0.010 0.000 0.708 992 A CB -0.620 18.337 19.000 -0.071 0.000 0.805 992 A HN 0.247 nan 8.150 nan 0.000 0.460 993 F N -0.363 119.554 119.950 -0.054 0.000 2.743 993 F HA 0.081 4.641 4.527 0.054 0.000 0.297 993 F C 0.966 176.755 175.800 -0.019 0.000 1.131 993 F CA -0.285 57.687 58.000 -0.047 0.000 1.426 993 F CB 0.205 39.169 39.000 -0.061 0.000 1.116 993 F HN 0.021 nan 8.300 nan 0.000 0.583 994 K N 0.880 121.383 120.400 0.172 0.000 2.543 994 K HA -0.039 4.314 4.320 0.054 0.000 0.279 994 K C 1.056 177.705 176.600 0.083 0.000 1.001 994 K CA 0.998 57.347 56.287 0.103 0.000 1.088 994 K CB -0.023 32.520 32.500 0.073 0.000 0.863 994 K HN 0.345 nan 8.250 nan 0.000 0.488 995 G N 3.172 112.017 108.800 0.075 0.000 2.186 995 G HA2 -0.295 3.697 3.960 0.054 0.000 0.266 995 G HA3 -0.295 3.697 3.960 0.054 0.000 0.266 995 G C 0.450 175.380 174.900 0.051 0.000 0.982 995 G CA 0.825 45.968 45.100 0.070 0.000 0.670 995 G HN 0.621 nan 8.290 nan 0.000 0.533 996 Q N -0.967 118.847 119.800 0.022 0.000 2.245 996 Q HA 0.295 4.667 4.340 0.054 0.000 0.236 996 Q C 2.572 178.501 176.000 -0.119 0.000 0.842 996 Q CA 0.630 56.401 55.803 -0.054 0.000 0.945 996 Q CB 0.058 28.747 28.738 -0.082 0.000 1.122 996 Q HN 0.452 nan 8.270 nan 0.000 0.506 997 V N 1.302 121.174 119.914 -0.070 0.000 2.370 997 V HA -0.290 3.863 4.120 0.054 0.000 0.252 997 V C 1.963 178.059 176.094 0.005 0.000 1.068 997 V CA 2.221 64.472 62.300 -0.081 0.000 1.061 997 V CB -0.801 31.025 31.823 0.005 0.000 0.656 997 V HN 0.336 nan 8.190 nan 0.000 0.455 998 F N 0.761 120.623 119.950 -0.148 0.000 2.084 998 F HA -0.113 4.446 4.527 0.053 0.000 0.296 998 F C 2.436 178.122 175.800 -0.191 0.000 1.111 998 F CA 1.158 59.030 58.000 -0.214 0.000 1.224 998 F CB -0.214 38.507 39.000 -0.464 0.000 0.991 998 F HN 0.134 nan 8.300 nan 0.000 0.471 999 A N 1.059 123.703 122.820 -0.294 0.000 1.908 999 A HA -0.194 4.159 4.320 0.054 0.000 0.218 999 A C 2.099 179.546 177.584 -0.228 0.000 1.181 999 A CA 1.860 53.681 52.037 -0.360 0.000 0.627 999 A CB -1.197 17.664 19.000 -0.231 0.000 0.818 999 A HN 0.542 nan 8.150 nan 0.000 0.445 1000 L N -0.847 120.243 121.223 -0.223 0.000 2.240 1000 L HA -0.057 4.315 4.340 0.054 0.000 0.211 1000 L C 2.516 179.293 176.870 -0.155 0.000 1.106 1000 L CA 1.091 55.779 54.840 -0.253 0.000 0.793 1000 L CB -0.348 41.412 42.059 -0.498 0.000 0.927 1000 L HN 0.264 nan 8.230 nan 0.000 0.446 1001 S N -0.653 114.986 115.700 -0.102 0.000 2.453 1001 S HA -0.093 4.410 4.470 0.054 0.000 0.231 1001 S C 1.879 176.502 174.600 0.039 0.000 1.005 1001 S CA 1.533 59.725 58.200 -0.013 0.000 0.949 1001 S CB -0.153 63.082 63.200 0.058 0.000 0.774 1001 S HN 0.614 nan 8.310 nan 0.000 0.510 1002 T N -1.373 113.169 114.554 -0.019 0.000 3.069 1002 T HA 0.137 4.519 4.350 0.054 0.000 0.252 1002 T C 0.362 175.118 174.700 0.094 0.000 1.053 1002 T CA -0.251 61.855 62.100 0.011 0.000 0.964 1002 T CB -0.127 68.636 68.868 -0.174 0.000 1.005 1002 T HN 0.298 nan 8.240 nan 0.000 0.532 1003 H N 2.894 121.897 119.070 -0.112 0.000 2.525 1003 H HA 0.266 4.855 4.556 0.054 0.000 0.339 1003 H C -1.759 173.269 175.328 -0.500 0.000 1.109 1003 H CA -2.078 53.825 56.048 -0.242 0.000 1.352 1003 H CB 2.304 31.913 29.762 -0.255 0.000 1.461 1003 H HN -0.051 nan 8.280 nan 0.000 0.533 1004 P HA -0.118 nan 4.420 nan 0.000 0.221 1004 P C 0.699 177.749 177.300 -0.418 0.000 1.150 1004 P CA 1.376 63.726 63.100 -1.249 0.000 0.800 1004 P CB 0.239 31.215 31.700 -1.208 0.000 0.787 1005 Y N -0.329 119.978 120.300 0.011 0.000 2.314 1005 Y HA 0.180 4.761 4.550 0.051 0.000 0.294 1005 Y C 3.010 178.760 175.900 -0.251 0.000 1.139 1005 Y CA 0.259 58.254 58.100 -0.175 0.000 1.162 1005 Y CB -1.108 37.236 38.460 -0.193 0.000 1.121 1005 Y HN -0.086 nan 8.280 nan 0.000 0.529 1006 G N 0.678 109.359 108.800 -0.198 0.000 2.513 1006 G HA2 -0.386 3.606 3.960 0.054 0.000 0.219 1006 G HA3 -0.386 3.606 3.960 0.054 0.000 0.219 1006 G C 1.714 176.508 174.900 -0.176 0.000 1.160 1006 G CA 1.516 46.452 45.100 -0.273 0.000 0.767 1006 G HN 0.643 nan 8.290 nan 0.000 0.571 1007 C N 0.364 119.593 119.300 -0.119 0.000 2.409 1007 C HA 0.128 4.620 4.460 0.054 0.000 0.284 1007 C C 2.705 177.646 174.990 -0.082 0.000 1.354 1007 C CA 0.806 59.780 59.018 -0.074 0.000 1.787 1007 C CB -0.976 26.766 27.740 0.003 0.000 1.900 1007 C HN 0.458 nan 8.230 nan 0.000 0.520 1008 R N 0.661 121.103 120.500 -0.097 0.000 2.127 1008 R HA 0.078 4.450 4.340 0.054 0.000 0.217 1008 R C 2.310 178.561 176.300 -0.082 0.000 1.074 1008 R CA 1.154 57.197 56.100 -0.093 0.000 0.991 1008 R CB -0.461 29.781 30.300 -0.098 0.000 0.895 1008 R HN 0.520 nan 8.270 nan 0.000 0.450 1009 V N 1.782 121.653 119.914 -0.070 0.000 2.427 1009 V HA -0.185 3.967 4.120 0.054 0.000 0.248 1009 V C 2.275 178.388 176.094 0.032 0.000 1.051 1009 V CA 1.542 63.840 62.300 -0.004 0.000 1.048 1009 V CB -0.326 31.532 31.823 0.058 0.000 0.666 1009 V HN 0.222 nan 8.190 nan 0.000 0.456 1010 I N -0.371 120.180 120.570 -0.032 0.000 2.286 1010 I HA -0.280 3.922 4.170 0.054 0.000 0.248 1010 I C 2.609 178.667 176.117 -0.098 0.000 1.115 1010 I CA 1.463 62.744 61.300 -0.031 0.000 1.392 1010 I CB -0.364 37.577 38.000 -0.098 0.000 1.065 1010 I HN 0.376 nan 8.210 nan 0.000 0.418 1011 Q N 0.154 119.843 119.800 -0.186 0.000 2.119 1011 Q HA -0.121 4.251 4.340 0.054 0.000 0.201 1011 Q C 2.350 178.157 176.000 -0.321 0.000 0.972 1011 Q CA 0.869 56.408 55.803 -0.440 0.000 0.847 1011 Q CB -0.011 28.445 28.738 -0.470 0.000 0.903 1011 Q HN 0.398 nan 8.270 nan 0.000 0.433 1012 R N 0.530 120.959 120.500 -0.118 0.000 2.075 1012 R HA -0.051 4.321 4.340 0.054 0.000 0.232 1012 R C 2.163 178.475 176.300 0.019 0.000 1.126 1012 R CA 0.832 56.933 56.100 0.002 0.000 0.963 1012 R CB -0.512 29.834 30.300 0.078 0.000 0.858 1012 R HN 0.285 nan 8.270 nan 0.000 0.435 1013 I N 1.311 121.887 120.570 0.011 0.000 2.264 1013 I HA -0.232 3.970 4.170 0.054 0.000 0.248 1013 I C 2.315 178.433 176.117 0.002 0.000 1.111 1013 I CA 1.211 62.525 61.300 0.023 0.000 1.382 1013 I CB -0.867 37.167 38.000 0.058 0.000 1.060 1013 I HN 0.106 nan 8.210 nan 0.000 0.418 1014 L N 0.042 121.245 121.223 -0.034 0.000 2.156 1014 L HA -0.139 4.233 4.340 0.054 0.000 0.208 1014 L C 2.261 179.137 176.870 0.009 0.000 1.095 1014 L CA 1.051 55.895 54.840 0.006 0.000 0.770 1014 L CB -0.416 41.661 42.059 0.029 0.000 0.914 1014 L HN 0.268 nan 8.230 nan 0.000 0.439 1015 E N -1.359 118.790 120.200 -0.085 0.000 2.250 1015 E HA -0.064 4.318 4.350 0.054 0.000 0.192 1015 E C 1.624 177.971 176.600 -0.423 0.000 0.986 1015 E CA 0.509 56.755 56.400 -0.257 0.000 0.849 1015 E CB 0.233 29.682 29.700 -0.418 0.000 0.797 1015 E HN 0.538 nan 8.360 nan 0.000 0.482 1016 H N -1.030 118.039 119.070 -0.002 0.000 2.788 1016 H HA 0.211 4.799 4.556 0.054 0.000 0.262 1016 H C 0.687 176.003 175.328 -0.020 0.000 0.968 1016 H CA -0.183 55.854 56.048 -0.019 0.000 1.218 1016 H CB 0.072 29.815 29.762 -0.032 0.000 1.443 1016 H HN 0.074 nan 8.280 nan 0.000 0.478 1017 C N 2.982 122.328 119.300 0.075 0.000 2.604 1017 C HA 0.158 4.650 4.460 0.054 0.000 0.396 1017 C C 0.850 175.855 174.990 0.025 0.000 1.282 1017 C CA -0.705 58.334 59.018 0.035 0.000 2.292 1017 C CB 0.526 28.271 27.740 0.009 0.000 2.633 1017 C HN 0.228 nan 8.230 nan 0.000 0.620 1018 L N 3.580 124.813 121.223 0.017 0.000 2.464 1018 L HA 0.183 4.555 4.340 0.054 0.000 0.264 1018 L C -1.039 175.842 176.870 0.017 0.000 1.199 1018 L CA -1.334 53.516 54.840 0.016 0.000 0.818 1018 L CB -0.331 41.735 42.059 0.012 0.000 1.102 1018 L HN 0.449 nan 8.230 nan 0.000 0.473 1019 P HA -0.187 nan 4.420 nan 0.000 0.217 1019 P C 1.045 178.359 177.300 0.023 0.000 1.151 1019 P CA 1.351 64.465 63.100 0.024 0.000 0.849 1019 P CB 0.128 31.841 31.700 0.022 0.000 0.787 1020 D N -0.804 119.607 120.400 0.017 0.000 2.269 1020 D HA -0.175 4.498 4.640 0.054 0.000 0.208 1020 D C 1.518 177.827 176.300 0.015 0.000 0.963 1020 D CA 1.121 55.131 54.000 0.016 0.000 0.864 1020 D CB -0.433 40.374 40.800 0.012 0.000 0.936 1020 D HN 0.305 nan 8.370 nan 0.000 0.505 1021 Q N 0.165 119.972 119.800 0.012 0.000 2.226 1021 Q HA -0.025 4.348 4.340 0.054 0.000 0.199 1021 Q C 2.433 178.442 176.000 0.015 0.000 0.945 1021 Q CA 1.531 57.337 55.803 0.005 0.000 0.861 1021 Q CB -0.076 28.657 28.738 -0.008 0.000 0.953 1021 Q HN 0.459 nan 8.270 nan 0.000 0.490 1022 T N 0.223 114.791 114.554 0.023 0.000 2.951 1022 T HA -0.069 4.313 4.350 0.054 0.000 0.268 1022 T C 1.863 176.586 174.700 0.039 0.000 1.073 1022 T CA 0.264 62.384 62.100 0.033 0.000 1.134 1022 T CB -0.228 68.662 68.868 0.036 0.000 0.884 1022 T HN 0.111 nan 8.240 nan 0.000 0.479 1023 L N 2.863 124.109 121.223 0.038 0.000 1.978 1023 L HA -0.068 4.305 4.340 0.054 0.000 0.218 1023 L C -0.465 176.433 176.870 0.046 0.000 1.075 1023 L CA 2.774 57.640 54.840 0.044 0.000 0.767 1023 L CB -1.776 40.305 42.059 0.036 0.000 0.890 1023 L HN 0.240 nan 8.230 nan 0.000 0.434 1024 P HA -0.154 nan 4.420 nan 0.000 0.220 1024 P C 2.049 179.378 177.300 0.048 0.000 1.148 1024 P CA 1.171 64.298 63.100 0.045 0.000 0.803 1024 P CB -0.063 31.662 31.700 0.042 0.000 0.782 1025 I N -0.262 120.338 120.570 0.049 0.000 2.163 1025 I HA -0.156 4.047 4.170 0.054 0.000 0.240 1025 I C 2.686 178.804 176.117 0.001 0.000 1.081 1025 I CA 1.172 62.499 61.300 0.046 0.000 1.353 1025 I CB -1.479 36.558 38.000 0.061 0.000 1.054 1025 I HN -0.051 nan 8.210 nan 0.000 0.407 1026 L N 0.387 121.606 121.223 -0.006 0.000 2.056 1026 L HA -0.165 4.208 4.340 0.054 0.000 0.207 1026 L C 2.313 179.150 176.870 -0.055 0.000 1.078 1026 L CA 1.165 55.958 54.840 -0.079 0.000 0.749 1026 L CB -0.634 41.432 42.059 0.012 0.000 0.901 1026 L HN 0.259 nan 8.230 nan 0.000 0.433 1027 E N -0.293 119.947 120.200 0.066 0.000 2.396 1027 E HA -0.258 4.125 4.350 0.054 0.000 0.200 1027 E C 1.732 178.370 176.600 0.064 0.000 1.023 1027 E CA 0.842 57.310 56.400 0.114 0.000 0.857 1027 E CB 0.065 29.811 29.700 0.076 0.000 0.775 1027 E HN 0.505 nan 8.360 nan 0.000 0.525 1028 E N -0.037 120.173 120.200 0.016 0.000 2.372 1028 E HA 0.041 4.424 4.350 0.054 0.000 0.201 1028 E C 1.834 178.430 176.600 -0.006 0.000 0.938 1028 E CA -0.131 56.283 56.400 0.025 0.000 0.944 1028 E CB 0.344 30.077 29.700 0.054 0.000 0.937 1028 E HN 0.146 nan 8.360 nan 0.000 0.495 1029 L N 0.840 121.997 121.223 -0.111 0.000 2.141 1029 L HA -0.137 4.235 4.340 0.054 0.000 0.209 1029 L C 2.221 178.970 176.870 -0.201 0.000 1.094 1029 L CA 0.785 55.527 54.840 -0.164 0.000 0.763 1029 L CB -0.334 41.573 42.059 -0.252 0.000 0.908 1029 L HN 0.268 nan 8.230 nan 0.000 0.437 1030 H N -0.102 118.950 119.070 -0.030 0.000 2.428 1030 H HA -0.102 4.487 4.556 0.054 0.000 0.296 1030 H C 1.886 177.138 175.328 -0.127 0.000 1.062 1030 H CA 0.926 56.937 56.048 -0.062 0.000 1.350 1030 H CB -0.106 29.628 29.762 -0.047 0.000 1.403 1030 H HN 0.483 nan 8.280 nan 0.000 0.533 1031 Q N 0.112 119.871 119.800 -0.069 0.000 2.561 1031 Q HA -0.087 4.285 4.340 0.054 0.000 0.217 1031 Q C 0.317 175.921 176.000 -0.659 0.000 0.980 1031 Q CA 0.716 56.343 55.803 -0.293 0.000 0.927 1031 Q CB 0.231 28.801 28.738 -0.280 0.000 0.980 1031 Q HN 0.607 nan 8.270 nan 0.000 0.525 1032 H N -2.548 116.368 119.070 -0.258 0.000 3.394 1032 H HA 0.124 4.713 4.556 0.054 0.000 0.256 1032 H C 1.050 176.190 175.328 -0.313 0.000 1.180 1032 H CA 0.024 55.798 56.048 -0.458 0.000 1.064 1032 H CB 0.692 29.835 29.762 -1.032 0.000 1.854 1032 H HN 0.078 nan 8.280 nan 0.000 0.731 1033 T N 1.022 115.523 114.554 -0.089 0.000 2.620 1033 T HA -0.278 4.105 4.350 0.054 0.000 0.267 1033 T C 1.897 176.564 174.700 -0.055 0.000 1.044 1033 T CA 2.212 64.284 62.100 -0.047 0.000 1.161 1033 T CB 0.089 68.957 68.868 -0.000 0.000 0.862 1033 T HN 0.510 nan 8.240 nan 0.000 0.438 1034 E N 0.474 120.637 120.200 -0.062 0.000 2.086 1034 E HA -0.319 4.063 4.350 0.054 0.000 0.205 1034 E C 2.239 178.813 176.600 -0.043 0.000 1.027 1034 E CA 1.849 58.217 56.400 -0.054 0.000 0.830 1034 E CB -0.085 29.586 29.700 -0.049 0.000 0.751 1034 E HN 0.531 nan 8.360 nan 0.000 0.456 1035 Q N 0.263 120.048 119.800 -0.025 0.000 2.123 1035 Q HA -0.015 4.358 4.340 0.054 0.000 0.199 1035 Q C 2.345 178.379 176.000 0.058 0.000 0.966 1035 Q CA 0.967 56.797 55.803 0.044 0.000 0.845 1035 Q CB -0.144 28.689 28.738 0.157 0.000 0.907 1035 Q HN 0.339 nan 8.270 nan 0.000 0.439 1036 L N 0.392 121.640 121.223 0.042 0.000 2.043 1036 L HA -0.183 4.190 4.340 0.054 0.000 0.212 1036 L C 2.278 179.137 176.870 -0.019 0.000 1.075 1036 L CA 1.324 56.197 54.840 0.054 0.000 0.752 1036 L CB -0.892 41.185 42.059 0.030 0.000 0.891 1036 L HN 0.281 nan 8.230 nan 0.000 0.432 1037 V N -3.116 116.765 119.914 -0.056 0.000 2.759 1037 V HA -0.203 3.950 4.120 0.054 0.000 0.256 1037 V C 1.826 177.825 176.094 -0.158 0.000 1.080 1037 V CA 1.331 63.570 62.300 -0.101 0.000 1.101 1037 V CB -0.454 31.306 31.823 -0.106 0.000 0.698 1037 V HN 0.531 nan 8.190 nan 0.000 0.477 1038 Q N 0.337 120.045 119.800 -0.155 0.000 2.352 1038 Q HA 0.175 4.548 4.340 0.054 0.000 0.212 1038 Q C 0.505 176.535 176.000 0.049 0.000 0.888 1038 Q CA 0.257 55.935 55.803 -0.208 0.000 0.934 1038 Q CB 0.337 28.939 28.738 -0.228 0.000 1.093 1038 Q HN 0.781 nan 8.270 nan 0.000 0.523 1039 D N 0.749 121.126 120.400 -0.040 0.000 2.372 1039 D HA -0.073 4.599 4.640 0.054 0.000 0.243 1039 D C 1.193 177.217 176.300 -0.460 0.000 1.121 1039 D CA 0.109 54.028 54.000 -0.136 0.000 0.898 1039 D CB 0.957 41.712 40.800 -0.076 0.000 1.202 1039 D HN 0.086 nan 8.370 nan 0.000 0.428 1040 Q N 1.792 121.072 119.800 -0.867 0.000 2.226 1040 Q HA -0.210 4.162 4.340 0.054 0.000 0.204 1040 Q C 0.855 176.287 176.000 -0.947 0.000 0.975 1040 Q CA 1.434 56.277 55.803 -1.600 0.000 0.866 1040 Q CB -0.226 27.615 28.738 -1.495 0.000 0.915 1040 Q HN 0.722 nan 8.270 nan 0.000 0.440 1041 Y N -0.045 120.105 120.300 -0.250 0.000 2.559 1041 Y HA 0.314 4.893 4.550 0.049 0.000 0.279 1041 Y C 2.606 178.514 175.900 0.013 0.000 1.117 1041 Y CA -0.196 57.891 58.100 -0.021 0.000 1.263 1041 Y CB 0.202 38.628 38.460 -0.057 0.000 1.230 1041 Y HN 0.218 nan 8.280 nan 0.000 0.528 1042 G N 1.306 110.140 108.800 0.055 0.000 2.448 1042 G HA2 -0.344 3.649 3.960 0.054 0.000 0.219 1042 G HA3 -0.344 3.649 3.960 0.054 0.000 0.219 1042 G C 1.211 176.109 174.900 -0.004 0.000 1.127 1042 G CA 1.365 46.495 45.100 0.051 0.000 0.766 1042 G HN 0.607 nan 8.290 nan 0.000 0.552 1043 N N -0.779 117.849 118.700 -0.121 0.000 2.223 1043 N HA -0.167 4.605 4.740 0.054 0.000 0.185 1043 N C 1.809 177.216 175.510 -0.171 0.000 1.016 1043 N CA 1.310 54.245 53.050 -0.191 0.000 0.863 1043 N CB -0.590 37.716 38.487 -0.302 0.000 0.983 1043 N HN 0.476 nan 8.380 nan 0.000 0.429 1044 Y N 0.191 120.489 120.300 -0.003 0.000 2.200 1044 Y HA -0.039 4.537 4.550 0.043 0.000 0.290 1044 Y C 2.461 178.396 175.900 0.057 0.000 1.137 1044 Y CA 0.876 58.996 58.100 0.033 0.000 1.163 1044 Y CB -0.181 38.309 38.460 0.049 0.000 0.988 1044 Y HN -0.028 nan 8.280 nan 0.000 0.518 1045 V N 0.070 120.098 119.914 0.190 0.000 2.295 1045 V HA -0.316 3.837 4.120 0.054 0.000 0.246 1045 V C 2.172 178.329 176.094 0.105 0.000 1.049 1045 V CA 1.430 63.798 62.300 0.114 0.000 1.024 1045 V CB -0.576 31.279 31.823 0.053 0.000 0.648 1045 V HN 0.366 nan 8.190 nan 0.000 0.447 1046 I N -0.071 120.532 120.570 0.054 0.000 2.179 1046 I HA -0.259 3.944 4.170 0.054 0.000 0.242 1046 I C 2.630 178.762 176.117 0.025 0.000 1.088 1046 I CA 1.650 62.963 61.300 0.022 0.000 1.357 1046 I CB -1.360 36.632 38.000 -0.013 0.000 1.051 1046 I HN 0.456 nan 8.210 nan 0.000 0.409 1047 Q N -0.486 119.323 119.800 0.016 0.000 2.096 1047 Q HA -0.279 4.094 4.340 0.054 0.000 0.204 1047 Q C 2.231 178.223 176.000 -0.014 0.000 0.982 1047 Q CA 1.884 57.671 55.803 -0.027 0.000 0.850 1047 Q CB -0.440 28.286 28.738 -0.021 0.000 0.901 1047 Q HN 0.570 nan 8.270 nan 0.000 0.422 1048 H N 0.133 119.205 119.070 0.003 0.000 2.319 1048 H HA -0.156 4.431 4.556 0.052 0.000 0.297 1048 H C 1.900 177.234 175.328 0.009 0.000 1.097 1048 H CA 2.021 58.083 56.048 0.023 0.000 1.285 1048 H CB 0.001 29.808 29.762 0.076 0.000 1.368 1048 H HN 0.013 nan 8.280 nan 0.000 0.495 1049 V N 0.428 120.428 119.914 0.144 0.000 2.490 1049 V HA -0.238 3.915 4.120 0.054 0.000 0.250 1049 V C 2.571 178.693 176.094 0.046 0.000 1.061 1049 V CA 1.722 64.085 62.300 0.105 0.000 1.064 1049 V CB -0.577 31.302 31.823 0.092 0.000 0.670 1049 V HN 0.403 nan 8.190 nan 0.000 0.461 1050 L N -0.306 120.910 121.223 -0.013 0.000 2.141 1050 L HA -0.117 4.255 4.340 0.054 0.000 0.209 1050 L C 2.467 179.355 176.870 0.031 0.000 1.094 1050 L CA 1.462 56.282 54.840 -0.034 0.000 0.763 1050 L CB -0.447 41.524 42.059 -0.147 0.000 0.908 1050 L HN 0.409 nan 8.230 nan 0.000 0.437 1051 E N -1.563 118.555 120.200 -0.136 0.000 2.400 1051 E HA -0.030 4.352 4.350 0.054 0.000 0.195 1051 E C 1.062 177.466 176.600 -0.326 0.000 1.012 1051 E CA 0.460 56.779 56.400 -0.134 0.000 0.875 1051 E CB 0.375 29.778 29.700 -0.494 0.000 0.859 1051 E HN 0.564 nan 8.360 nan 0.000 0.498 1052 H N -1.275 117.788 119.070 -0.012 0.000 3.794 1052 H HA 0.198 4.787 4.556 0.053 0.000 0.258 1052 H C 1.078 176.416 175.328 0.018 0.000 1.120 1052 H CA 0.439 56.467 56.048 -0.034 0.000 1.166 1052 H CB 0.156 29.837 29.762 -0.136 0.000 1.517 1052 H HN 0.046 nan 8.280 nan 0.000 0.615 1053 G N 1.097 109.982 108.800 0.143 0.000 2.529 1053 G HA2 0.112 4.105 3.960 0.054 0.000 0.277 1053 G HA3 0.112 4.105 3.960 0.054 0.000 0.277 1053 G C 0.182 175.141 174.900 0.098 0.000 1.383 1053 G CA -0.540 44.636 45.100 0.125 0.000 1.050 1053 G HN 0.200 nan 8.290 nan 0.000 0.526 1054 R N -0.041 120.515 120.500 0.093 0.000 2.297 1054 R HA 0.271 4.643 4.340 0.054 0.000 0.308 1054 R C -1.601 174.738 176.300 0.065 0.000 1.029 1054 R CA -1.444 54.699 56.100 0.072 0.000 0.929 1054 R CB 1.364 31.706 30.300 0.070 0.000 1.046 1054 R HN 0.131 nan 8.270 nan 0.000 0.461 1055 P HA -0.231 nan 4.420 nan 0.000 0.217 1055 P C 0.109 177.421 177.300 0.021 0.000 1.158 1055 P CA 1.554 64.674 63.100 0.033 0.000 0.887 1055 P CB 0.263 31.975 31.700 0.021 0.000 0.792 1056 E N -0.928 119.278 120.200 0.011 0.000 2.204 1056 E HA -0.159 4.223 4.350 0.054 0.000 0.195 1056 E C 1.672 178.242 176.600 -0.050 0.000 0.990 1056 E CA 1.101 57.488 56.400 -0.020 0.000 0.821 1056 E CB -0.842 28.846 29.700 -0.020 0.000 0.750 1056 E HN 0.390 nan 8.360 nan 0.000 0.477 1057 D N 0.489 120.902 120.400 0.021 0.000 2.137 1057 D HA -0.057 4.616 4.640 0.054 0.000 0.202 1057 D C 1.614 177.987 176.300 0.122 0.000 0.970 1057 D CA 0.742 54.803 54.000 0.100 0.000 0.837 1057 D CB -0.001 40.971 40.800 0.286 0.000 0.981 1057 D HN 0.186 nan 8.370 nan 0.000 0.475 1058 K N 0.952 121.404 120.400 0.088 0.000 2.009 1058 K HA -0.068 4.284 4.320 0.054 0.000 0.210 1058 K C 2.307 178.925 176.600 0.031 0.000 1.049 1058 K CA 0.967 57.297 56.287 0.071 0.000 0.929 1058 K CB -0.287 32.252 32.500 0.064 0.000 0.714 1058 K HN -0.088 nan 8.250 nan 0.000 0.440 1059 S N 1.423 117.124 115.700 0.002 0.000 2.402 1059 S HA -0.149 4.354 4.470 0.054 0.000 0.233 1059 S C 1.738 176.311 174.600 -0.045 0.000 1.030 1059 S CA 1.424 59.612 58.200 -0.020 0.000 1.003 1059 S CB -0.137 63.046 63.200 -0.028 0.000 0.813 1059 S HN 0.308 nan 8.310 nan 0.000 0.477 1060 K N 0.578 120.922 120.400 -0.093 0.000 2.155 1060 K HA 0.090 4.443 4.320 0.054 0.000 0.203 1060 K C 1.902 178.487 176.600 -0.025 0.000 1.052 1060 K CA 0.934 57.139 56.287 -0.136 0.000 0.948 1060 K CB -0.212 32.033 32.500 -0.425 0.000 0.728 1060 K HN 0.349 nan 8.250 nan 0.000 0.448 1061 I N 0.552 121.145 120.570 0.037 0.000 2.286 1061 I HA -0.232 3.971 4.170 0.054 0.000 0.245 1061 I C 2.165 178.287 176.117 0.009 0.000 1.104 1061 I CA 0.854 62.184 61.300 0.050 0.000 1.397 1061 I CB -0.142 37.898 38.000 0.066 0.000 1.072 1061 I HN -0.094 nan 8.210 nan 0.000 0.417 1062 V N 1.181 121.097 119.914 0.004 0.000 2.343 1062 V HA -0.314 3.838 4.120 0.054 0.000 0.247 1062 V C 2.752 178.839 176.094 -0.011 0.000 1.051 1062 V CA 1.984 64.281 62.300 -0.004 0.000 1.036 1062 V CB -1.036 30.788 31.823 0.002 0.000 0.654 1062 V HN 0.496 nan 8.190 nan 0.000 0.451 1063 A N -0.320 122.489 122.820 -0.017 0.000 1.917 1063 A HA -0.244 4.108 4.320 0.054 0.000 0.219 1063 A C 2.179 179.750 177.584 -0.022 0.000 1.182 1063 A CA 1.866 53.890 52.037 -0.022 0.000 0.633 1063 A CB -0.444 18.536 19.000 -0.034 0.000 0.819 1063 A HN 0.540 nan 8.150 nan 0.000 0.448 1064 E N -0.509 119.678 120.200 -0.022 0.000 2.153 1064 E HA -0.146 4.236 4.350 0.054 0.000 0.194 1064 E C 1.844 178.428 176.600 -0.026 0.000 0.988 1064 E CA 0.914 57.299 56.400 -0.025 0.000 0.811 1064 E CB -0.395 29.291 29.700 -0.023 0.000 0.746 1064 E HN 0.586 nan 8.360 nan 0.000 0.466 1065 I N 0.898 121.454 120.570 -0.023 0.000 2.286 1065 I HA -0.139 4.063 4.170 0.054 0.000 0.245 1065 I C 0.924 177.030 176.117 -0.018 0.000 1.104 1065 I CA 0.509 61.794 61.300 -0.025 0.000 1.397 1065 I CB -0.245 37.742 38.000 -0.023 0.000 1.072 1065 I HN -0.145 nan 8.210 nan 0.000 0.417 1066 R N 1.275 121.767 120.500 -0.013 0.000 2.494 1066 R HA 0.085 4.458 4.340 0.054 0.000 0.291 1066 R C 1.280 177.574 176.300 -0.010 0.000 0.953 1066 R CA 1.056 57.151 56.100 -0.009 0.000 1.098 1066 R CB -0.932 29.363 30.300 -0.009 0.000 0.911 1066 R HN 0.587 nan 8.270 nan 0.000 0.407 1067 G N 2.774 111.570 108.800 -0.006 0.000 2.241 1067 G HA2 -0.274 3.718 3.960 0.054 0.000 0.244 1067 G HA3 -0.274 3.718 3.960 0.054 0.000 0.244 1067 G C 0.471 175.367 174.900 -0.007 0.000 0.998 1067 G CA 0.199 45.296 45.100 -0.006 0.000 0.621 1067 G HN 0.627 nan 8.290 nan 0.000 0.519 1068 N N 0.145 118.839 118.700 -0.010 0.000 2.197 1068 N HA 0.229 5.002 4.740 0.054 0.000 0.228 1068 N C 1.854 177.357 175.510 -0.011 0.000 1.212 1068 N CA 0.624 53.666 53.050 -0.012 0.000 0.883 1068 N CB 0.958 39.431 38.487 -0.023 0.000 1.107 1068 N HN 0.270 nan 8.380 nan 0.000 0.519 1069 V N 1.384 121.294 119.914 -0.006 0.000 2.231 1069 V HA -0.272 3.881 4.120 0.054 0.000 0.250 1069 V C 2.462 178.558 176.094 0.003 0.000 1.058 1069 V CA 1.632 63.931 62.300 -0.002 0.000 1.022 1069 V CB -0.513 31.313 31.823 0.004 0.000 0.640 1069 V HN 0.235 nan 8.190 nan 0.000 0.445 1070 L N 0.024 121.251 121.223 0.007 0.000 1.990 1070 L HA -0.176 4.196 4.340 0.054 0.000 0.213 1070 L C 2.349 179.224 176.870 0.009 0.000 1.072 1070 L CA 2.095 56.941 54.840 0.009 0.000 0.755 1070 L CB -0.613 41.453 42.059 0.011 0.000 0.889 1070 L HN 0.148 nan 8.230 nan 0.000 0.432 1071 V N -0.374 119.544 119.914 0.007 0.000 2.261 1071 V HA -0.312 3.840 4.120 0.054 0.000 0.246 1071 V C 2.568 178.675 176.094 0.022 0.000 1.047 1071 V CA 2.149 64.456 62.300 0.013 0.000 1.015 1071 V CB -0.632 31.195 31.823 0.008 0.000 0.642 1071 V HN 0.468 nan 8.190 nan 0.000 0.446 1072 L N -0.148 121.075 121.223 0.001 0.000 2.083 1072 L HA -0.138 4.234 4.340 0.054 0.000 0.209 1072 L C 2.619 179.497 176.870 0.014 0.000 1.083 1072 L CA 1.473 56.304 54.840 -0.014 0.000 0.752 1072 L CB -0.650 41.374 42.059 -0.057 0.000 0.899 1072 L HN 0.302 nan 8.230 nan 0.000 0.433 1073 S N -0.361 115.348 115.700 0.014 0.000 2.400 1073 S HA -0.235 4.267 4.470 0.054 0.000 0.232 1073 S C 1.707 176.341 174.600 0.057 0.000 1.025 1073 S CA 1.274 59.491 58.200 0.029 0.000 0.993 1073 S CB -0.226 62.988 63.200 0.023 0.000 0.808 1073 S HN 0.532 nan 8.310 nan 0.000 0.478 1074 Q N -0.117 119.715 119.800 0.053 0.000 2.403 1074 Q HA 0.099 4.472 4.340 0.054 0.000 0.203 1074 Q C 0.232 176.272 176.000 0.067 0.000 0.932 1074 Q CA 0.118 55.968 55.803 0.078 0.000 0.945 1074 Q CB 0.157 28.910 28.738 0.026 0.000 1.045 1074 Q HN 0.492 nan 8.270 nan 0.000 0.511 1075 H N 1.510 120.502 119.070 -0.130 0.000 2.562 1075 H HA 0.101 4.689 4.556 0.054 0.000 0.314 1075 H C 0.738 175.675 175.328 -0.652 0.000 1.079 1075 H CA 0.189 56.056 56.048 -0.301 0.000 1.349 1075 H CB 1.204 30.846 29.762 -0.201 0.000 1.432 1075 H HN 0.014 nan 8.280 nan 0.000 0.479 1076 K N 3.719 123.387 120.400 -1.221 0.000 2.034 1076 K HA -0.189 4.164 4.320 0.054 0.000 0.214 1076 K C 1.168 177.323 176.600 -0.742 0.000 1.051 1076 K CA 1.924 57.265 56.287 -1.576 0.000 0.931 1076 K CB -0.038 31.543 32.500 -1.532 0.000 0.715 1076 K HN 0.540 nan 8.250 nan 0.000 0.446 1077 F N -0.055 119.844 119.950 -0.086 0.000 2.147 1077 F HA 0.048 4.600 4.527 0.042 0.000 0.291 1077 F C 2.554 178.267 175.800 -0.145 0.000 1.093 1077 F CA 0.247 58.185 58.000 -0.104 0.000 1.263 1077 F CB -0.306 38.661 39.000 -0.055 0.000 1.036 1077 F HN 0.117 nan 8.300 nan 0.000 0.481 1078 A N 0.415 123.253 122.820 0.031 0.000 2.070 1078 A HA -0.185 4.168 4.320 0.054 0.000 0.220 1078 A C 2.233 179.763 177.584 -0.090 0.000 1.159 1078 A CA 1.729 53.671 52.037 -0.158 0.000 0.656 1078 A CB -1.064 17.713 19.000 -0.372 0.000 0.800 1078 A HN 0.441 nan 8.150 nan 0.000 0.453 1079 S N 0.797 116.458 115.700 -0.065 0.000 2.399 1079 S HA -0.225 4.278 4.470 0.054 0.000 0.231 1079 S C 1.512 176.081 174.600 -0.052 0.000 1.022 1079 S CA 1.555 59.728 58.200 -0.045 0.000 0.983 1079 S CB -0.801 62.381 63.200 -0.030 0.000 0.803 1079 S HN 0.671 nan 8.310 nan 0.000 0.480 1080 N N 1.496 120.144 118.700 -0.087 0.000 2.188 1080 N HA 0.004 4.776 4.740 0.054 0.000 0.184 1080 N C 1.568 177.021 175.510 -0.094 0.000 1.018 1080 N CA 1.220 54.213 53.050 -0.095 0.000 0.858 1080 N CB -0.484 37.923 38.487 -0.134 0.000 0.989 1080 N HN 0.278 nan 8.380 nan 0.000 0.426 1081 V N 0.165 120.018 119.914 -0.101 0.000 2.358 1081 V HA -0.143 4.009 4.120 0.054 0.000 0.246 1081 V C 2.152 178.201 176.094 -0.075 0.000 1.047 1081 V CA 1.107 63.350 62.300 -0.096 0.000 1.035 1081 V CB -0.471 31.295 31.823 -0.095 0.000 0.658 1081 V HN 0.144 nan 8.190 nan 0.000 0.452 1082 V N 0.072 119.951 119.914 -0.058 0.000 2.332 1082 V HA -0.282 3.870 4.120 0.054 0.000 0.248 1082 V C 2.432 178.510 176.094 -0.025 0.000 1.055 1082 V CA 2.099 64.378 62.300 -0.034 0.000 1.038 1082 V CB -0.685 31.128 31.823 -0.018 0.000 0.651 1082 V HN 0.630 nan 8.190 nan 0.000 0.450 1083 E N -0.062 120.124 120.200 -0.023 0.000 2.038 1083 E HA -0.231 4.152 4.350 0.054 0.000 0.195 1083 E C 2.317 178.888 176.600 -0.047 0.000 1.000 1083 E CA 1.184 57.578 56.400 -0.009 0.000 0.803 1083 E CB -0.206 29.497 29.700 0.004 0.000 0.750 1083 E HN 0.425 nan 8.360 nan 0.000 0.448 1084 K N 0.503 120.834 120.400 -0.116 0.000 2.152 1084 K HA -0.113 4.240 4.320 0.054 0.000 0.206 1084 K C 2.185 178.682 176.600 -0.171 0.000 1.048 1084 K CA 0.747 56.881 56.287 -0.255 0.000 0.933 1084 K CB -0.785 31.524 32.500 -0.319 0.000 0.721 1084 K HN 0.242 nan 8.250 nan 0.000 0.447 1085 C N 0.445 119.696 119.300 -0.081 0.000 2.440 1085 C HA -0.040 4.453 4.460 0.054 0.000 0.278 1085 C C 2.851 177.848 174.990 0.011 0.000 1.295 1085 C CA 0.344 59.346 59.018 -0.027 0.000 1.738 1085 C CB -0.597 27.131 27.740 -0.020 0.000 1.987 1085 C HN 0.181 nan 8.230 nan 0.000 0.492 1086 V N 0.371 120.292 119.914 0.012 0.000 2.358 1086 V HA -0.182 3.971 4.120 0.054 0.000 0.246 1086 V C 2.463 178.597 176.094 0.066 0.000 1.047 1086 V CA 2.495 64.816 62.300 0.035 0.000 1.035 1086 V CB -0.955 30.888 31.823 0.033 0.000 0.658 1086 V HN 0.593 nan 8.190 nan 0.000 0.452 1087 T N -1.426 113.184 114.554 0.094 0.000 2.851 1087 T HA -0.061 4.322 4.350 0.054 0.000 0.262 1087 T C 1.294 176.173 174.700 0.298 0.000 1.043 1087 T CA 1.008 63.224 62.100 0.193 0.000 1.140 1087 T CB -0.244 68.777 68.868 0.256 0.000 0.872 1087 T HN 0.636 nan 8.240 nan 0.000 0.446 1088 H N 0.301 119.367 119.070 -0.008 0.000 2.507 1088 H HA 0.616 5.205 4.556 0.055 0.000 0.294 1088 H C 0.506 175.831 175.328 -0.005 0.000 1.064 1088 H CA -0.830 55.211 56.048 -0.011 0.000 1.138 1088 H CB 0.282 30.027 29.762 -0.027 0.000 1.515 1088 H HN 0.253 nan 8.280 nan 0.000 0.547 1089 A N 1.431 124.317 122.820 0.109 0.000 2.269 1089 A HA 0.411 4.763 4.320 0.054 0.000 0.319 1089 A C 0.723 178.331 177.584 0.040 0.000 1.110 1089 A CA -0.587 51.487 52.037 0.061 0.000 0.847 1089 A CB 0.689 19.715 19.000 0.042 0.000 1.161 1089 A HN 0.370 nan 8.150 nan 0.000 0.497 1090 S N 0.078 115.794 115.700 0.027 0.000 2.598 1090 S HA 0.101 4.604 4.470 0.054 0.000 0.256 1090 S C 1.230 175.840 174.600 0.017 0.000 1.350 1090 S CA 0.417 58.627 58.200 0.017 0.000 0.984 1090 S CB 0.327 63.534 63.200 0.011 0.000 0.930 1090 S HN 0.803 nan 8.310 nan 0.000 0.577 1091 R N -0.036 120.471 120.500 0.013 0.000 2.091 1091 R HA -0.107 4.265 4.340 0.054 0.000 0.238 1091 R C 2.205 178.513 176.300 0.014 0.000 1.136 1091 R CA 2.043 58.151 56.100 0.014 0.000 0.959 1091 R CB -1.126 29.180 30.300 0.010 0.000 0.856 1091 R HN 0.849 nan 8.270 nan 0.000 0.437 1092 T N 0.708 115.268 114.554 0.011 0.000 2.737 1092 T HA -0.115 4.268 4.350 0.054 0.000 0.265 1092 T C 1.448 176.154 174.700 0.011 0.000 1.038 1092 T CA 1.612 63.718 62.100 0.009 0.000 1.144 1092 T CB -0.122 68.750 68.868 0.006 0.000 0.866 1092 T HN 0.430 nan 8.240 nan 0.000 0.434 1093 E N 0.681 120.888 120.200 0.011 0.000 2.110 1093 E HA -0.141 4.241 4.350 0.054 0.000 0.193 1093 E C 2.430 179.040 176.600 0.016 0.000 0.988 1093 E CA 0.732 57.139 56.400 0.012 0.000 0.804 1093 E CB -0.105 29.602 29.700 0.012 0.000 0.745 1093 E HN 0.299 nan 8.360 nan 0.000 0.458 1094 R N 0.809 121.321 120.500 0.021 0.000 2.082 1094 R HA -0.183 4.189 4.340 0.054 0.000 0.234 1094 R C 2.353 178.667 176.300 0.024 0.000 1.136 1094 R CA 1.527 57.642 56.100 0.026 0.000 0.935 1094 R CB -0.336 29.981 30.300 0.029 0.000 0.842 1094 R HN 0.172 nan 8.270 nan 0.000 0.430 1095 A N 0.299 123.133 122.820 0.022 0.000 1.917 1095 A HA -0.147 4.205 4.320 0.054 0.000 0.219 1095 A C 2.321 179.918 177.584 0.021 0.000 1.182 1095 A CA 1.881 53.931 52.037 0.022 0.000 0.633 1095 A CB -0.690 18.322 19.000 0.019 0.000 0.819 1095 A HN 0.276 nan 8.150 nan 0.000 0.448 1096 V N -0.145 119.780 119.914 0.017 0.000 2.427 1096 V HA -0.219 3.934 4.120 0.054 0.000 0.248 1096 V C 2.510 178.614 176.094 0.016 0.000 1.051 1096 V CA 1.837 64.145 62.300 0.015 0.000 1.048 1096 V CB -0.617 31.212 31.823 0.010 0.000 0.666 1096 V HN 0.561 nan 8.190 nan 0.000 0.456 1097 L N -0.858 120.375 121.223 0.017 0.000 2.109 1097 L HA -0.079 4.294 4.340 0.054 0.000 0.207 1097 L C 2.244 179.127 176.870 0.022 0.000 1.086 1097 L CA 1.448 56.298 54.840 0.017 0.000 0.760 1097 L CB -0.348 41.720 42.059 0.016 0.000 0.910 1097 L HN 0.260 nan 8.230 nan 0.000 0.437 1098 I N -0.286 120.300 120.570 0.026 0.000 2.500 1098 I HA -0.234 3.969 4.170 0.054 0.000 0.252 1098 I C 2.017 178.155 176.117 0.035 0.000 1.142 1098 I CA 1.207 62.526 61.300 0.032 0.000 1.451 1098 I CB -0.221 37.800 38.000 0.036 0.000 1.093 1098 I HN 0.267 nan 8.210 nan 0.000 0.430 1099 D N 1.017 121.436 120.400 0.031 0.000 2.149 1099 D HA -0.251 4.422 4.640 0.054 0.000 0.201 1099 D C 2.119 178.437 176.300 0.031 0.000 0.972 1099 D CA 0.918 54.938 54.000 0.032 0.000 0.835 1099 D CB 0.085 40.901 40.800 0.027 0.000 0.966 1099 D HN 0.308 nan 8.370 nan 0.000 0.476 1100 E N -0.384 119.831 120.200 0.025 0.000 2.118 1100 E HA -0.172 4.211 4.350 0.054 0.000 0.195 1100 E C 1.514 178.130 176.600 0.027 0.000 0.992 1100 E CA 1.105 57.518 56.400 0.022 0.000 0.804 1100 E CB 0.125 29.834 29.700 0.016 0.000 0.741 1100 E HN 0.221 nan 8.360 nan 0.000 0.458 1101 V N -0.148 119.785 119.914 0.032 0.000 3.506 1101 V HA -0.087 4.065 4.120 0.054 0.000 0.263 1101 V C 1.920 178.045 176.094 0.053 0.000 1.203 1101 V CA 0.629 62.952 62.300 0.038 0.000 1.133 1101 V CB 0.373 32.216 31.823 0.034 0.000 0.802 1101 V HN 0.502 nan 8.190 nan 0.000 0.459 1102 C N 0.450 119.783 119.300 0.056 0.000 2.485 1102 C HA -0.042 4.451 4.460 0.054 0.000 0.278 1102 C C 2.972 178.006 174.990 0.073 0.000 1.356 1102 C CA 1.404 60.465 59.018 0.072 0.000 1.747 1102 C CB -0.706 27.077 27.740 0.071 0.000 2.001 1102 C HN 0.721 nan 8.230 nan 0.000 0.501 1103 T N -1.992 112.596 114.554 0.056 0.000 3.031 1103 T HA 0.094 4.476 4.350 0.054 0.000 0.254 1103 T C 0.753 175.479 174.700 0.043 0.000 1.060 1103 T CA 0.162 62.292 62.100 0.050 0.000 1.135 1103 T CB -0.228 68.663 68.868 0.038 0.000 0.896 1103 T HN 0.428 nan 8.240 nan 0.000 0.472 1104 M N 3.781 123.405 119.600 0.039 0.000 2.219 1104 M HA 0.269 4.781 4.480 0.054 0.000 0.353 1104 M C -0.875 175.447 176.300 0.037 0.000 1.304 1104 M CA -0.448 54.870 55.300 0.031 0.000 1.115 1104 M CB 0.251 32.867 32.600 0.026 0.000 1.664 1104 M HN 0.401 nan 8.290 nan 0.000 0.459 1105 N N 2.531 121.247 118.700 0.027 0.000 2.417 1105 N HA 0.404 5.176 4.740 0.054 0.000 0.300 1105 N C -1.800 173.719 175.510 0.013 0.000 1.102 1105 N CA -0.866 52.199 53.050 0.024 0.000 0.886 1105 N CB 1.481 39.975 38.487 0.011 0.000 1.203 1105 N HN 0.538 nan 8.380 nan 0.000 0.496 1106 D N 0.509 120.920 120.400 0.018 0.000 2.432 1106 D HA 0.485 5.157 4.640 0.054 0.000 0.265 1106 D C 0.749 177.033 176.300 -0.027 0.000 1.160 1106 D CA 0.317 54.324 54.000 0.011 0.000 0.911 1106 D CB -0.027 40.797 40.800 0.039 0.000 1.052 1106 D HN 0.920 nan 8.370 nan 0.000 0.508 1107 G N 4.266 113.030 108.800 -0.060 0.000 2.512 1107 G HA2 -0.255 3.737 3.960 0.054 0.000 0.254 1107 G HA3 -0.255 3.737 3.960 0.054 0.000 0.254 1107 G C -1.337 173.438 174.900 -0.209 0.000 1.199 1107 G CA -0.140 44.888 45.100 -0.120 0.000 0.941 1107 G HN 0.462 nan 8.290 nan 0.000 0.569 1108 P HA 0.081 nan 4.420 nan 0.000 0.239 1108 P C 0.187 177.145 177.300 -0.571 0.000 1.184 1108 P CA 1.395 64.196 63.100 -0.499 0.000 0.760 1108 P CB -0.117 31.236 31.700 -0.578 0.000 0.884 1109 H N -1.051 117.950 119.070 -0.115 0.000 2.906 1109 H HA 0.350 4.938 4.556 0.054 0.000 0.337 1109 H C 0.423 175.684 175.328 -0.113 0.000 1.257 1109 H CA -0.762 55.153 56.048 -0.222 0.000 1.192 1109 H CB 0.807 30.404 29.762 -0.276 0.000 1.912 1109 H HN -0.103 nan 8.280 nan 0.000 0.573 1110 S N -0.429 115.273 115.700 0.003 0.000 2.603 1110 S HA 0.354 4.857 4.470 0.054 0.000 0.268 1110 S C 1.301 175.964 174.600 0.105 0.000 1.317 1110 S CA -0.196 58.042 58.200 0.064 0.000 1.012 1110 S CB 1.243 64.513 63.200 0.116 0.000 0.926 1110 S HN 0.776 nan 8.310 nan 0.000 0.539 1111 A N 0.834 123.703 122.820 0.082 0.000 2.019 1111 A HA -0.001 4.351 4.320 0.054 0.000 0.219 1111 A C 1.914 179.539 177.584 0.069 0.000 1.164 1111 A CA 1.096 53.174 52.037 0.068 0.000 0.644 1111 A CB -0.799 18.229 19.000 0.047 0.000 0.805 1111 A HN 0.804 nan 8.150 nan 0.000 0.449 1112 L N -1.850 119.426 121.223 0.090 0.000 2.156 1112 L HA -0.029 4.343 4.340 0.054 0.000 0.208 1112 L C 2.174 179.094 176.870 0.084 0.000 1.095 1112 L CA 1.706 56.594 54.840 0.081 0.000 0.770 1112 L CB -0.837 41.286 42.059 0.106 0.000 0.914 1112 L HN 0.544 nan 8.230 nan 0.000 0.439 1113 Y N 0.022 120.305 120.300 -0.028 0.000 2.145 1113 Y HA -0.274 4.310 4.550 0.057 0.000 0.286 1113 Y C 2.370 178.207 175.900 -0.105 0.000 1.145 1113 Y CA 2.383 60.424 58.100 -0.098 0.000 1.148 1113 Y CB -0.729 37.557 38.460 -0.289 0.000 0.981 1113 Y HN 0.192 nan 8.280 nan 0.000 0.507 1114 T N 1.069 115.584 114.554 -0.066 0.000 2.708 1114 T HA -0.256 4.126 4.350 0.054 0.000 0.266 1114 T C 1.972 176.549 174.700 -0.205 0.000 1.037 1114 T CA 2.148 64.154 62.100 -0.157 0.000 1.146 1114 T CB -0.407 68.457 68.868 -0.006 0.000 0.865 1114 T HN 0.359 nan 8.240 nan 0.000 0.435 1115 M N 1.295 120.826 119.600 -0.116 0.000 2.108 1115 M HA -0.096 4.417 4.480 0.054 0.000 0.261 1115 M C 2.524 178.734 176.300 -0.150 0.000 1.066 1115 M CA 1.675 56.913 55.300 -0.104 0.000 1.107 1115 M CB -0.650 31.925 32.600 -0.042 0.000 1.356 1115 M HN 0.384 nan 8.290 nan 0.000 0.406 1116 M N 0.810 120.311 119.600 -0.165 0.000 2.446 1116 M HA -0.129 4.383 4.480 0.054 0.000 0.263 1116 M C 1.087 177.248 176.300 -0.232 0.000 1.066 1116 M CA 1.609 56.809 55.300 -0.166 0.000 1.087 1116 M CB -0.675 31.851 32.600 -0.122 0.000 1.406 1116 M HN 0.155 nan 8.290 nan 0.000 0.459 1117 K N 0.108 120.282 120.400 -0.377 0.000 2.514 1117 K HA 0.330 4.683 4.320 0.054 0.000 0.207 1117 K C -0.918 175.401 176.600 -0.468 0.000 1.035 1117 K CA -0.330 55.628 56.287 -0.548 0.000 1.113 1117 K CB 0.132 32.029 32.500 -1.006 0.000 0.846 1117 K HN 0.231 nan 8.250 nan 0.000 0.491 1118 D N 1.792 121.980 120.400 -0.353 0.000 2.163 1118 D HA -0.000 4.673 4.640 0.054 0.000 0.248 1118 D C 1.173 177.083 176.300 -0.650 0.000 1.035 1118 D CA -0.594 53.163 54.000 -0.405 0.000 0.872 1118 D CB 1.547 42.198 40.800 -0.249 0.000 1.183 1118 D HN 0.232 nan 8.370 nan 0.000 0.445 1119 Q N 1.722 120.847 119.800 -1.125 0.000 2.297 1119 Q HA -0.208 4.164 4.340 0.054 0.000 0.208 1119 Q C 0.490 175.946 176.000 -0.907 0.000 0.981 1119 Q CA 1.516 56.325 55.803 -1.655 0.000 0.876 1119 Q CB -0.172 27.541 28.738 -1.708 0.000 0.921 1119 Q HN 0.684 nan 8.270 nan 0.000 0.446 1120 Y N -0.430 119.731 120.300 -0.232 0.000 2.664 1120 Y HA 0.411 4.986 4.550 0.042 0.000 0.278 1120 Y C 2.608 178.537 175.900 0.050 0.000 1.130 1120 Y CA -0.120 57.952 58.100 -0.046 0.000 1.260 1120 Y CB -0.037 38.346 38.460 -0.129 0.000 1.369 1120 Y HN 0.133 nan 8.280 nan 0.000 0.499 1121 A N 1.834 124.711 122.820 0.095 0.000 1.940 1121 A HA -0.313 4.040 4.320 0.054 0.000 0.219 1121 A C 1.834 179.431 177.584 0.022 0.000 1.176 1121 A CA 2.320 54.385 52.037 0.046 0.000 0.631 1121 A CB -1.223 17.765 19.000 -0.020 0.000 0.814 1121 A HN 0.731 nan 8.150 nan 0.000 0.446 1122 N N -1.244 117.424 118.700 -0.054 0.000 2.132 1122 N HA -0.271 4.502 4.740 0.054 0.000 0.191 1122 N C 1.343 176.770 175.510 -0.139 0.000 1.015 1122 N CA 2.322 55.290 53.050 -0.137 0.000 0.864 1122 N CB -0.856 37.489 38.487 -0.236 0.000 1.006 1122 N HN 0.560 nan 8.380 nan 0.000 0.430 1123 Y N -0.051 120.237 120.300 -0.021 0.000 2.242 1123 Y HA 0.028 4.613 4.550 0.059 0.000 0.291 1123 Y C 2.471 178.377 175.900 0.010 0.000 1.137 1123 Y CA 0.803 58.908 58.100 0.008 0.000 1.181 1123 Y CB -0.323 38.149 38.460 0.020 0.000 0.989 1123 Y HN -0.017 nan 8.280 nan 0.000 0.527 1124 V N -0.989 119.017 119.914 0.153 0.000 2.295 1124 V HA -0.260 3.892 4.120 0.054 0.000 0.246 1124 V C 2.220 178.344 176.094 0.049 0.000 1.049 1124 V CA 1.607 63.957 62.300 0.084 0.000 1.024 1124 V CB -0.794 31.064 31.823 0.058 0.000 0.648 1124 V HN 0.233 nan 8.190 nan 0.000 0.447 1125 V N -0.329 119.599 119.914 0.023 0.000 2.332 1125 V HA -0.356 3.796 4.120 0.054 0.000 0.248 1125 V C 2.458 178.554 176.094 0.003 0.000 1.055 1125 V CA 2.171 64.473 62.300 0.003 0.000 1.038 1125 V CB -0.809 30.999 31.823 -0.024 0.000 0.651 1125 V HN 0.602 nan 8.190 nan 0.000 0.450 1126 Q N -0.486 119.313 119.800 -0.002 0.000 2.096 1126 Q HA -0.211 4.162 4.340 0.054 0.000 0.204 1126 Q C 2.392 178.411 176.000 0.030 0.000 0.982 1126 Q CA 1.245 57.049 55.803 0.003 0.000 0.850 1126 Q CB -0.210 28.528 28.738 -0.000 0.000 0.901 1126 Q HN 0.465 nan 8.270 nan 0.000 0.422 1127 K N 0.375 120.807 120.400 0.052 0.000 2.148 1127 K HA -0.032 4.320 4.320 0.054 0.000 0.204 1127 K C 1.903 178.530 176.600 0.045 0.000 1.050 1127 K CA 1.070 57.392 56.287 0.057 0.000 0.942 1127 K CB -0.115 32.425 32.500 0.066 0.000 0.724 1127 K HN 0.343 nan 8.250 nan 0.000 0.446 1128 M N -0.037 119.586 119.600 0.037 0.000 2.229 1128 M HA -0.054 4.458 4.480 0.054 0.000 0.264 1128 M C 2.122 178.442 176.300 0.033 0.000 1.063 1128 M CA 1.239 56.560 55.300 0.035 0.000 1.114 1128 M CB -0.295 32.324 32.600 0.031 0.000 1.387 1128 M HN 0.004 nan 8.290 nan 0.000 0.420 1129 I N 0.177 120.761 120.570 0.024 0.000 2.252 1129 I HA -0.265 3.938 4.170 0.054 0.000 0.245 1129 I C 1.820 177.955 176.117 0.029 0.000 1.102 1129 I CA 1.003 62.314 61.300 0.018 0.000 1.385 1129 I CB -0.492 37.501 38.000 -0.012 0.000 1.064 1129 I HN 0.226 nan 8.210 nan 0.000 0.414 1130 D N 0.767 121.185 120.400 0.031 0.000 2.088 1130 D HA -0.164 4.508 4.640 0.054 0.000 0.191 1130 D C 2.217 178.542 176.300 0.043 0.000 0.992 1130 D CA 1.970 55.993 54.000 0.037 0.000 0.831 1130 D CB -0.484 40.341 40.800 0.042 0.000 0.973 1130 D HN 0.304 nan 8.370 nan 0.000 0.447 1131 V N -1.181 118.760 119.914 0.045 0.000 3.041 1131 V HA 0.248 4.400 4.120 0.054 0.000 0.260 1131 V C 1.059 177.179 176.094 0.042 0.000 1.105 1131 V CA 0.419 62.745 62.300 0.043 0.000 1.125 1131 V CB -1.224 30.628 31.823 0.047 0.000 0.730 1131 V HN 0.126 nan 8.190 nan 0.000 0.479 1132 A N 1.084 123.931 122.820 0.045 0.000 2.511 1132 A HA 0.232 4.585 4.320 0.054 0.000 0.242 1132 A C 0.489 178.103 177.584 0.051 0.000 1.069 1132 A CA -0.096 51.970 52.037 0.047 0.000 0.763 1132 A CB -0.276 18.756 19.000 0.053 0.000 1.001 1132 A HN 0.697 nan 8.150 nan 0.000 0.498 1133 E N 3.648 123.874 120.200 0.044 0.000 2.392 1133 E HA 0.085 4.468 4.350 0.054 0.000 0.259 1133 E C -1.248 175.383 176.600 0.051 0.000 1.108 1133 E CA -1.390 55.035 56.400 0.041 0.000 0.916 1133 E CB 0.366 30.084 29.700 0.030 0.000 0.989 1133 E HN 0.541 nan 8.360 nan 0.000 0.432 1134 P HA -0.269 nan 4.420 nan 0.000 0.217 1134 P C 1.277 178.605 177.300 0.047 0.000 1.158 1134 P CA 1.886 65.018 63.100 0.053 0.000 0.887 1134 P CB -0.016 31.701 31.700 0.029 0.000 0.792 1135 G N -0.064 108.754 108.800 0.030 0.000 2.446 1135 G HA2 -0.298 3.695 3.960 0.054 0.000 0.217 1135 G HA3 -0.298 3.695 3.960 0.054 0.000 0.217 1135 G C 1.796 176.717 174.900 0.036 0.000 1.168 1135 G CA 1.077 46.190 45.100 0.023 0.000 0.771 1135 G HN 0.379 nan 8.290 nan 0.000 0.551 1136 Q N -0.190 119.635 119.800 0.042 0.000 2.123 1136 Q HA 0.017 4.389 4.340 0.054 0.000 0.199 1136 Q C 2.557 178.600 176.000 0.071 0.000 0.966 1136 Q CA 0.992 56.825 55.803 0.050 0.000 0.845 1136 Q CB -0.149 28.615 28.738 0.043 0.000 0.907 1136 Q HN 0.478 nan 8.270 nan 0.000 0.439 1137 R N 0.403 120.953 120.500 0.084 0.000 2.159 1137 R HA -0.183 4.189 4.340 0.054 0.000 0.237 1137 R C 2.064 178.464 176.300 0.166 0.000 1.131 1137 R CA 1.691 57.861 56.100 0.116 0.000 0.982 1137 R CB -0.008 30.373 30.300 0.136 0.000 0.868 1137 R HN 0.095 nan 8.270 nan 0.000 0.453 1138 K N 0.216 120.706 120.400 0.151 0.000 2.155 1138 K HA -0.035 4.317 4.320 0.054 0.000 0.203 1138 K C 1.897 178.596 176.600 0.165 0.000 1.052 1138 K CA 1.101 57.494 56.287 0.177 0.000 0.948 1138 K CB 0.066 32.619 32.500 0.087 0.000 0.728 1138 K HN 0.203 nan 8.250 nan 0.000 0.448 1139 I N 0.385 121.023 120.570 0.112 0.000 2.353 1139 I HA -0.219 3.984 4.170 0.054 0.000 0.248 1139 I C 2.051 178.264 176.117 0.161 0.000 1.119 1139 I CA 0.592 61.964 61.300 0.120 0.000 1.417 1139 I CB -0.188 37.857 38.000 0.075 0.000 1.078 1139 I HN -0.064 nan 8.210 nan 0.000 0.421 1140 V N 0.911 120.900 119.914 0.124 0.000 2.255 1140 V HA -0.296 3.857 4.120 0.054 0.000 0.247 1140 V C 2.642 178.791 176.094 0.093 0.000 1.051 1140 V CA 1.724 64.083 62.300 0.098 0.000 1.018 1140 V CB -0.532 31.332 31.823 0.069 0.000 0.641 1140 V HN 0.355 nan 8.190 nan 0.000 0.445 1141 M N -0.480 119.189 119.600 0.115 0.000 2.065 1141 M HA -0.208 4.304 4.480 0.054 0.000 0.259 1141 M C 2.263 178.636 176.300 0.122 0.000 1.069 1141 M CA 2.225 57.565 55.300 0.067 0.000 1.110 1141 M CB -1.632 31.091 32.600 0.206 0.000 1.328 1141 M HN 0.489 nan 8.290 nan 0.000 0.405 1142 H N 0.974 120.122 119.070 0.130 0.000 2.357 1142 H HA -0.138 4.451 4.556 0.054 0.000 0.296 1142 H C 1.954 177.301 175.328 0.031 0.000 1.108 1142 H CA 1.926 58.042 56.048 0.114 0.000 1.273 1142 H CB 0.125 29.945 29.762 0.097 0.000 1.367 1142 H HN 0.061 nan 8.280 nan 0.000 0.498 1143 K N 0.075 120.525 120.400 0.084 0.000 2.283 1143 K HA -0.018 4.335 4.320 0.054 0.000 0.202 1143 K C 2.080 178.662 176.600 -0.030 0.000 1.048 1143 K CA 0.977 57.277 56.287 0.022 0.000 0.948 1143 K CB 0.028 32.605 32.500 0.127 0.000 0.742 1143 K HN 0.477 nan 8.250 nan 0.000 0.458 1144 I N -0.379 120.170 120.570 -0.035 0.000 3.035 1144 I HA -0.080 4.122 4.170 0.054 0.000 0.271 1144 I C 2.452 178.486 176.117 -0.137 0.000 1.190 1144 I CA 0.099 61.376 61.300 -0.039 0.000 1.472 1144 I CB -0.135 37.819 38.000 -0.076 0.000 1.116 1144 I HN 0.077 nan 8.210 nan 0.000 0.443 1145 R N 2.184 122.580 120.500 -0.173 0.000 2.122 1145 R HA -0.200 4.172 4.340 0.054 0.000 0.236 1145 R C -0.281 175.932 176.300 -0.146 0.000 1.129 1145 R CA 2.590 58.621 56.100 -0.115 0.000 0.925 1145 R CB -1.388 28.908 30.300 -0.006 0.000 0.850 1145 R HN 0.215 nan 8.270 nan 0.000 0.431 1146 P HA -0.143 nan 4.420 nan 0.000 0.215 1146 P C 0.129 177.319 177.300 -0.184 0.000 1.157 1146 P CA 1.560 64.485 63.100 -0.292 0.000 0.863 1146 P CB -0.361 31.071 31.700 -0.446 0.000 0.787 1147 H N -0.625 118.447 119.070 0.003 0.000 2.612 1147 H HA 0.071 4.659 4.556 0.054 0.000 0.285 1147 H C 1.710 177.110 175.328 0.120 0.000 1.066 1147 H CA -0.221 55.868 56.048 0.068 0.000 1.180 1147 H CB -0.840 29.034 29.762 0.187 0.000 1.312 1147 H HN 0.164 nan 8.280 nan 0.000 0.606 1148 I N 0.943 121.573 120.570 0.099 0.000 2.493 1148 I HA -0.113 4.089 4.170 0.054 0.000 0.254 1148 I C 2.129 178.294 176.117 0.079 0.000 1.160 1148 I CA 0.736 62.074 61.300 0.064 0.000 1.445 1148 I CB -0.435 37.573 38.000 0.013 0.000 1.086 1148 I HN 0.203 nan 8.210 nan 0.000 0.433 1149 A N 0.501 123.372 122.820 0.086 0.000 1.953 1149 A HA -0.372 3.980 4.320 0.054 0.000 0.212 1149 A C 2.317 179.945 177.584 0.072 0.000 1.250 1149 A CA 3.588 55.666 52.037 0.068 0.000 0.726 1149 A CB -1.944 17.097 19.000 0.068 0.000 0.837 1149 A HN 0.583 nan 8.150 nan 0.000 0.481 1150 T N -1.390 113.236 114.554 0.119 0.000 3.139 1150 T HA 0.010 4.393 4.350 0.054 0.000 0.267 1150 T C 1.485 176.265 174.700 0.134 0.000 1.164 1150 T CA 1.184 63.348 62.100 0.107 0.000 1.075 1150 T CB -0.558 68.430 68.868 0.200 0.000 0.904 1150 T HN 0.393 nan 8.240 nan 0.000 0.540 1151 L N 0.326 121.631 121.223 0.138 0.000 2.201 1151 L HA 0.034 4.407 4.340 0.054 0.000 0.212 1151 L C 2.646 179.566 176.870 0.084 0.000 1.105 1151 L CA 1.070 55.989 54.840 0.130 0.000 0.775 1151 L CB -0.143 41.964 42.059 0.080 0.000 0.913 1151 L HN 0.201 nan 8.230 nan 0.000 0.440 1152 R N -0.302 120.200 120.500 0.004 0.000 2.275 1152 R HA -0.025 4.347 4.340 0.054 0.000 0.199 1152 R C 1.095 177.310 176.300 -0.141 0.000 0.989 1152 R CA 0.358 56.431 56.100 -0.046 0.000 1.016 1152 R CB -0.024 30.250 30.300 -0.044 0.000 0.918 1152 R HN 0.317 nan 8.270 nan 0.000 0.473 1153 K N 0.444 120.665 120.400 -0.299 0.000 2.665 1153 K HA 0.060 4.413 4.320 0.054 0.000 0.214 1153 K C -0.966 175.097 176.600 -0.896 0.000 1.032 1153 K CA 0.347 56.282 56.287 -0.587 0.000 1.198 1153 K CB 0.190 32.253 32.500 -0.728 0.000 0.941 1153 K HN 0.061 nan 8.250 nan 0.000 0.491 1154 Y N -0.971 119.255 120.300 -0.124 0.000 2.401 1154 Y HA 0.026 4.607 4.550 0.052 0.000 0.330 1154 Y C 1.272 177.014 175.900 -0.263 0.000 1.071 1154 Y CA -1.354 56.627 58.100 -0.199 0.000 1.049 1154 Y CB 1.499 39.892 38.460 -0.112 0.000 1.239 1154 Y HN 0.040 nan 8.280 nan 0.000 0.437 1155 T N -2.145 112.231 114.554 -0.298 0.000 2.977 1155 T HA -0.185 4.197 4.350 0.054 0.000 0.271 1155 T C 1.020 175.559 174.700 -0.268 0.000 1.105 1155 T CA 1.636 63.550 62.100 -0.309 0.000 1.116 1155 T CB -0.323 68.312 68.868 -0.387 0.000 0.878 1155 T HN 0.576 nan 8.240 nan 0.000 0.509 1156 Y N 2.114 122.378 120.300 -0.060 0.000 2.176 1156 Y HA 0.359 4.936 4.550 0.045 0.000 0.291 1156 Y C 2.806 178.602 175.900 -0.174 0.000 1.122 1156 Y CA -0.040 57.962 58.100 -0.164 0.000 1.128 1156 Y CB -1.101 37.252 38.460 -0.178 0.000 1.005 1156 Y HN 0.329 nan 8.280 nan 0.000 0.509 1157 G N 0.319 109.162 108.800 0.073 0.000 3.186 1157 G HA2 -0.096 3.896 3.960 0.054 0.000 0.214 1157 G HA3 -0.096 3.896 3.960 0.054 0.000 0.214 1157 G C 1.513 176.418 174.900 0.009 0.000 1.222 1157 G CA 0.118 45.229 45.100 0.018 0.000 0.921 1157 G HN 0.331 nan 8.290 nan 0.000 0.504 1158 K N -0.236 120.160 120.400 -0.006 0.000 2.044 1158 K HA -0.020 4.333 4.320 0.054 0.000 0.204 1158 K C 1.793 178.466 176.600 0.121 0.000 1.049 1158 K CA 0.582 56.892 56.287 0.037 0.000 0.945 1158 K CB -0.199 32.321 32.500 0.032 0.000 0.724 1158 K HN 0.523 nan 8.250 nan 0.000 0.440 1159 H N -0.193 118.827 119.070 -0.084 0.000 2.495 1159 H HA 0.026 4.615 4.556 0.055 0.000 0.287 1159 H C 1.939 177.208 175.328 -0.099 0.000 1.033 1159 H CA 0.764 56.757 56.048 -0.092 0.000 1.307 1159 H CB 0.246 29.935 29.762 -0.121 0.000 1.401 1159 H HN 0.195 nan 8.280 nan 0.000 0.555 1160 I N 0.414 120.994 120.570 0.016 0.000 2.761 1160 I HA -0.189 4.013 4.170 0.054 0.000 0.261 1160 I C 2.111 178.195 176.117 -0.055 0.000 1.198 1160 I CA 0.325 61.600 61.300 -0.042 0.000 1.482 1160 I CB 0.133 38.095 38.000 -0.063 0.000 1.100 1160 I HN 0.189 nan 8.210 nan 0.000 0.445 1161 L N 0.892 122.098 121.223 -0.029 0.000 2.109 1161 L HA -0.019 4.354 4.340 0.054 0.000 0.207 1161 L C 2.472 179.313 176.870 -0.049 0.000 1.086 1161 L CA 1.853 56.670 54.840 -0.039 0.000 0.760 1161 L CB -0.553 41.498 42.059 -0.014 0.000 0.910 1161 L HN 0.143 nan 8.230 nan 0.000 0.437 1162 A N -0.666 122.132 122.820 -0.038 0.000 1.843 1162 A HA -0.169 4.184 4.320 0.054 0.000 0.213 1162 A C 2.306 179.843 177.584 -0.078 0.000 1.202 1162 A CA 1.444 53.447 52.037 -0.058 0.000 0.607 1162 A CB -0.628 18.323 19.000 -0.082 0.000 0.847 1162 A HN 0.316 nan 8.150 nan 0.000 0.445 1163 K N -0.299 120.052 120.400 -0.082 0.000 2.173 1163 K HA -0.143 4.209 4.320 0.054 0.000 0.207 1163 K C 1.716 178.232 176.600 -0.141 0.000 1.046 1163 K CA 1.326 57.557 56.287 -0.094 0.000 0.929 1163 K CB -0.324 32.133 32.500 -0.072 0.000 0.720 1163 K HN 0.393 nan 8.250 nan 0.000 0.453 1164 L N 1.056 122.183 121.223 -0.160 0.000 2.095 1164 L HA -0.047 4.326 4.340 0.054 0.000 0.204 1164 L C 1.013 177.753 176.870 -0.217 0.000 1.080 1164 L CA 1.806 56.494 54.840 -0.253 0.000 0.759 1164 L CB -0.741 41.158 42.059 -0.266 0.000 0.914 1164 L HN 0.292 nan 8.230 nan 0.000 0.439 1165 E N -0.112 120.024 120.200 -0.108 0.000 2.526 1165 E HA -0.249 4.134 4.350 0.054 0.000 0.205 1165 E C 1.542 178.140 176.600 -0.004 0.000 1.104 1165 E CA 0.160 56.548 56.400 -0.020 0.000 0.899 1165 E CB 0.076 29.771 29.700 -0.009 0.000 0.838 1165 E HN 0.207 nan 8.360 nan 0.000 0.564 1166 K N 0.450 120.799 120.400 -0.085 0.000 2.209 1166 K HA -0.161 4.192 4.320 0.054 0.000 0.204 1166 K C 0.330 177.000 176.600 0.117 0.000 1.048 1166 K CA 1.014 57.276 56.287 -0.041 0.000 0.940 1166 K CB 0.118 32.537 32.500 -0.136 0.000 0.729 1166 K HN 0.338 nan 8.250 nan 0.000 0.451 1167 Y N -3.512 116.884 120.300 0.159 0.000 2.994 1167 Y HA 0.407 4.991 4.550 0.056 0.000 0.245 1167 Y C -1.233 174.806 175.900 0.231 0.000 0.902 1167 Y CA -1.665 56.530 58.100 0.158 0.000 1.129 1167 Y CB -0.936 37.592 38.460 0.113 0.000 1.224 1167 Y HN -0.208 nan 8.280 nan 0.000 0.649 1168 Y N 0.000 120.387 120.300 0.144 0.000 2.660 1168 Y HA 0.000 4.583 4.550 0.056 0.000 0.201 1168 Y CA 0.000 58.163 58.100 0.106 0.000 1.940 1168 Y CB 0.000 38.492 38.460 0.054 0.000 1.050 1168 Y HN 0.000 nan 8.280 nan 0.000 0.758