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 3lxn_1_A DATA FIRST_RESID 888 DATA SEQUENCE DPTVFHKRYL KKIRDLGEGH FGKVSLYCYD PTNDGTGEMV AVKALKADAG DATA SEQUENCE PQHRSGWKQE IDILRTLYHE HIIKYKGCCE DAGAASLQLV MEYVPLGSLR DATA SEQUENCE DYLPRHSIGL AQLLLFAQQI CEGMAYLHAQ HYIHRDLAAR NVLLDNDRLV DATA SEQUENCE KIGDFGLAKA VPEGHEXYRV XXXGDSPVFW YAPECLKEYK FYYASDVWSF DATA SEQUENCE GVTLYELLTH CDSSQSPPTK FLELIGIAQG QMTVLRLTEL LERGERLPRP DATA SEQUENCE DKCPAEVYHL MKNCWETEAS FRPTFENLIP ILKTVHEKYQ G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 888 D HA 0.000 nan 4.640 nan 0.000 0.175 888 D C 0.000 176.419 176.300 0.198 0.000 2.045 888 D CA 0.000 54.058 54.000 0.096 0.000 0.868 888 D CB 0.000 40.869 40.800 0.115 0.000 0.688 889 P HA 0.269 nan 4.420 nan 0.000 0.185 889 P C 0.417 177.690 177.300 -0.043 0.000 0.952 889 P CA 0.697 63.809 63.100 0.019 0.000 0.996 889 P CB 0.241 31.940 31.700 -0.001 0.000 0.763 890 T N 1.435 115.923 114.554 -0.110 0.000 2.909 890 T HA 0.455 4.806 4.350 0.001 0.000 0.289 890 T C -0.084 174.463 174.700 -0.256 0.000 1.005 890 T CA -0.270 61.684 62.100 -0.243 0.000 1.084 890 T CB 1.233 69.864 68.868 -0.395 0.000 0.975 890 T HN -0.223 nan 8.240 nan 0.000 0.509 891 V N 3.475 123.186 119.914 -0.338 0.000 2.357 891 V HA 0.410 4.530 4.120 0.001 0.000 0.284 891 V C -0.650 175.102 176.094 -0.569 0.000 1.018 891 V CA -0.872 61.244 62.300 -0.307 0.000 0.841 891 V CB 0.347 32.038 31.823 -0.220 0.000 0.991 891 V HN 0.734 nan 8.190 nan 0.000 0.437 892 F N 3.752 123.475 119.950 -0.379 0.000 2.404 892 F HA 0.447 4.974 4.527 -0.000 0.000 0.345 892 F C 0.975 176.650 175.800 -0.210 0.000 1.110 892 F CA -0.344 57.405 58.000 -0.419 0.000 1.130 892 F CB 0.663 39.319 39.000 -0.575 0.000 1.129 892 F HN 0.475 nan 8.300 nan 0.000 0.500 893 H N 3.595 122.933 119.070 0.448 0.000 2.562 893 H HA 0.115 4.672 4.556 0.001 0.000 0.314 893 H C 1.003 176.471 175.328 0.233 0.000 1.079 893 H CA -0.395 55.804 56.048 0.251 0.000 1.349 893 H CB 1.479 31.318 29.762 0.129 0.000 1.432 893 H HN 0.565 nan 8.280 nan 0.000 0.479 894 K N 3.399 123.912 120.400 0.188 0.000 2.360 894 K HA -0.113 4.207 4.320 0.001 0.000 0.201 894 K C 1.718 178.341 176.600 0.039 0.000 1.046 894 K CA 0.518 56.866 56.287 0.102 0.000 0.945 894 K CB 0.149 32.675 32.500 0.044 0.000 0.750 894 K HN 0.652 nan 8.250 nan 0.000 0.464 895 R N -1.120 119.324 120.500 -0.094 0.000 2.189 895 R HA -0.113 4.228 4.340 0.001 0.000 0.223 895 R C 0.859 177.007 176.300 -0.253 0.000 1.092 895 R CA 1.137 57.088 56.100 -0.248 0.000 0.989 895 R CB -0.381 29.653 30.300 -0.442 0.000 0.876 895 R HN 0.105 nan 8.270 nan 0.000 0.457 896 Y N 0.845 121.163 120.300 0.030 0.000 2.458 896 Y HA 0.358 4.909 4.550 0.001 0.000 0.256 896 Y C 0.583 176.441 175.900 -0.070 0.000 1.159 896 Y CA -0.864 57.147 58.100 -0.148 0.000 1.261 896 Y CB 0.370 38.523 38.460 -0.512 0.000 1.119 896 Y HN -0.097 nan 8.280 nan 0.000 0.524 897 L N 1.826 123.188 121.223 0.232 0.000 2.278 897 L HA 0.443 4.783 4.340 0.001 0.000 0.287 897 L C 0.353 177.408 176.870 0.309 0.000 1.072 897 L CA -0.305 54.710 54.840 0.292 0.000 0.819 897 L CB 0.411 42.545 42.059 0.126 0.000 1.176 897 L HN 0.047 nan 8.230 nan 0.000 0.435 898 K N 4.076 124.665 120.400 0.315 0.000 2.293 898 K HA 0.374 4.694 4.320 0.001 0.000 0.267 898 K C -0.409 176.278 176.600 0.145 0.000 1.010 898 K CA -0.880 55.533 56.287 0.209 0.000 0.875 898 K CB 1.314 33.877 32.500 0.105 0.000 1.106 898 K HN 0.518 nan 8.250 nan 0.000 0.450 899 K N 2.459 122.846 120.400 -0.021 0.000 2.350 899 K HA 0.319 4.639 4.320 0.001 0.000 0.279 899 K C 0.175 176.600 176.600 -0.293 0.000 1.027 899 K CA 0.089 56.068 56.287 -0.514 0.000 0.969 899 K CB 0.355 32.586 32.500 -0.450 0.000 0.954 899 K HN 0.618 nan 8.250 nan 0.000 0.474 900 I N 2.257 122.622 120.570 -0.342 0.000 3.443 900 I HA 0.199 4.369 4.170 0.001 0.000 0.277 900 I C 0.418 176.425 176.117 -0.183 0.000 1.169 900 I CA -0.331 60.848 61.300 -0.203 0.000 1.419 900 I CB 0.405 38.298 38.000 -0.178 0.000 1.331 900 I HN 0.558 nan 8.210 nan 0.000 0.458 901 R N 0.771 121.138 120.500 -0.222 0.000 2.579 901 R HA 0.228 4.568 4.340 0.001 0.000 0.260 901 R C -2.053 174.159 176.300 -0.148 0.000 1.103 901 R CA -0.569 55.442 56.100 -0.149 0.000 0.942 901 R CB 1.571 31.797 30.300 -0.124 0.000 1.251 901 R HN -0.156 nan 8.270 nan 0.000 0.450 902 D N 4.057 124.403 120.400 -0.090 0.000 2.308 902 D HA 0.214 4.855 4.640 0.001 0.000 0.251 902 D C 0.668 176.957 176.300 -0.018 0.000 1.127 902 D CA -0.047 53.920 54.000 -0.055 0.000 0.876 902 D CB 1.477 42.254 40.800 -0.037 0.000 1.176 902 D HN 0.505 nan 8.370 nan 0.000 0.446 903 L N 0.938 122.166 121.223 0.007 0.000 2.515 903 L HA 0.363 4.703 4.340 0.001 0.000 0.223 903 L C 1.216 178.113 176.870 0.045 0.000 1.079 903 L CA 0.112 54.982 54.840 0.050 0.000 0.857 903 L CB 0.291 42.407 42.059 0.094 0.000 1.050 903 L HN 0.508 nan 8.230 nan 0.000 0.476 904 G N -0.389 108.428 108.800 0.029 0.000 2.320 904 G HA2 0.377 4.337 3.960 0.001 0.000 0.296 904 G HA3 0.377 4.337 3.960 0.001 0.000 0.296 904 G C -1.845 173.058 174.900 0.005 0.000 1.306 904 G CA -0.442 44.670 45.100 0.020 0.000 0.836 904 G HN -0.109 nan 8.290 nan 0.000 0.517 905 E N -1.415 118.781 120.200 -0.006 0.000 2.343 905 E HA 0.536 4.886 4.350 0.001 0.000 0.286 905 E C 0.381 176.962 176.600 -0.032 0.000 0.915 905 E CA 0.054 56.437 56.400 -0.028 0.000 0.784 905 E CB 1.523 31.197 29.700 -0.043 0.000 1.251 905 E HN 0.830 nan 8.360 nan 0.000 0.407 906 G N 1.122 109.902 108.800 -0.033 0.000 2.472 906 G HA2 0.269 4.230 3.960 0.001 0.000 0.199 906 G HA3 0.269 4.230 3.960 0.001 0.000 0.199 906 G C 0.905 175.789 174.900 -0.027 0.000 1.547 906 G CA 0.994 46.081 45.100 -0.022 0.000 0.701 906 G HN 0.592 nan 8.290 nan 0.000 0.623 907 H N -1.280 117.795 119.070 0.009 0.000 2.356 907 H HA 0.595 5.152 4.556 0.001 0.000 0.306 907 H C 1.042 176.383 175.328 0.021 0.000 1.142 907 H CA 0.777 56.861 56.048 0.059 0.000 1.673 907 H CB 0.019 29.860 29.762 0.130 0.000 1.505 907 H HN 0.163 nan 8.280 nan 0.000 0.638 908 F N 1.185 121.102 119.950 -0.055 0.000 2.805 908 F HA 0.538 5.124 4.527 0.099 0.000 0.317 908 F C 0.987 176.687 175.800 -0.166 0.000 1.146 908 F CA -0.055 57.889 58.000 -0.092 0.000 1.265 908 F CB 1.125 40.073 39.000 -0.087 0.000 0.992 908 F HN 0.658 nan 8.300 nan 0.000 0.511 909 G N 0.007 108.776 108.800 -0.052 0.000 2.537 909 G HA2 0.666 4.626 3.960 0.001 0.000 0.308 909 G HA3 0.666 4.626 3.960 0.001 0.000 0.308 909 G C -1.306 173.544 174.900 -0.084 0.000 1.237 909 G CA -0.579 44.438 45.100 -0.139 0.000 0.968 909 G HN 0.159 nan 8.290 nan 0.000 0.481 910 K N -0.173 120.183 120.400 -0.073 0.000 2.324 910 K HA 0.762 5.082 4.320 0.001 0.000 0.253 910 K C -0.876 175.737 176.600 0.021 0.000 0.932 910 K CA -0.686 55.586 56.287 -0.024 0.000 0.799 910 K CB 1.991 34.476 32.500 -0.024 0.000 1.154 910 K HN 0.774 nan 8.250 nan 0.000 0.425 911 V N 2.183 122.124 119.914 0.045 0.000 2.394 911 V HA 0.620 4.740 4.120 0.001 0.000 0.282 911 V C 0.036 176.174 176.094 0.074 0.000 1.031 911 V CA -0.635 61.715 62.300 0.083 0.000 0.881 911 V CB 1.310 33.189 31.823 0.093 0.000 0.982 911 V HN 0.932 nan 8.190 nan 0.000 0.451 912 S N 4.105 119.872 115.700 0.112 0.000 2.568 912 S HA 0.673 5.143 4.470 0.001 0.000 0.293 912 S C -0.882 173.739 174.600 0.035 0.000 1.089 912 S CA -0.540 57.686 58.200 0.043 0.000 0.945 912 S CB 1.908 65.128 63.200 0.032 0.000 1.077 912 S HN 0.575 nan 8.310 nan 0.000 0.485 913 L N 3.274 124.406 121.223 -0.151 0.000 2.265 913 L HA 0.532 4.872 4.340 0.001 0.000 0.288 913 L C -1.681 175.011 176.870 -0.297 0.000 1.058 913 L CA 0.104 54.802 54.840 -0.236 0.000 0.809 913 L CB -0.358 41.450 42.059 -0.419 0.000 1.179 913 L HN 0.624 nan 8.230 nan 0.000 0.429 914 Y N 3.342 123.561 120.300 -0.135 0.000 2.524 914 Y HA 0.473 5.023 4.550 -0.001 0.000 0.344 914 Y C -0.080 175.791 175.900 -0.049 0.000 1.012 914 Y CA -0.452 57.610 58.100 -0.064 0.000 1.068 914 Y CB 1.811 40.264 38.460 -0.012 0.000 1.249 914 Y HN 0.599 nan 8.280 nan 0.000 0.468 915 C N 3.350 122.745 119.300 0.160 0.000 2.273 915 C HA 0.405 4.865 4.460 0.001 0.000 0.328 915 C C -0.758 174.373 174.990 0.235 0.000 1.275 915 C CA -0.701 58.401 59.018 0.140 0.000 1.704 915 C CB -1.353 26.432 27.740 0.075 0.000 2.326 915 C HN 0.749 nan 8.230 nan 0.000 0.517 916 Y N 4.937 125.304 120.300 0.113 0.000 2.454 916 Y HA 0.404 4.955 4.550 0.002 0.000 0.345 916 Y C 0.086 176.067 175.900 0.134 0.000 0.970 916 Y CA 0.034 58.231 58.100 0.161 0.000 1.204 916 Y CB 0.306 38.889 38.460 0.205 0.000 1.122 916 Y HN 0.751 nan 8.280 nan 0.000 0.514 917 D N 8.308 128.585 120.400 -0.205 0.000 2.502 917 D HA 0.312 4.953 4.640 0.001 0.000 0.301 917 D C -2.037 174.057 176.300 -0.343 0.000 1.202 917 D CA -2.233 51.660 54.000 -0.177 0.000 0.878 917 D CB 1.212 41.986 40.800 -0.043 0.000 1.062 917 D HN 0.297 nan 8.370 nan 0.000 0.499 918 P HA -0.152 nan 4.420 nan 0.000 0.214 918 P C 1.306 178.275 177.300 -0.551 0.000 1.163 918 P CA 1.585 64.056 63.100 -1.048 0.000 0.889 918 P CB -0.002 31.232 31.700 -0.777 0.000 0.790 919 T N -4.468 109.910 114.554 -0.294 0.000 3.215 919 T HA -0.023 4.327 4.350 0.001 0.000 0.254 919 T C 0.998 175.640 174.700 -0.097 0.000 1.149 919 T CA 0.246 62.249 62.100 -0.161 0.000 1.042 919 T CB -1.528 67.278 68.868 -0.103 0.000 0.966 919 T HN 0.203 nan 8.240 nan 0.000 0.534 920 N N 1.180 119.824 118.700 -0.092 0.000 2.693 920 N HA -0.243 4.497 4.740 0.001 0.000 0.249 920 N C 0.120 175.616 175.510 -0.022 0.000 1.119 920 N CA 0.967 53.998 53.050 -0.032 0.000 0.717 920 N CB -0.893 37.590 38.487 -0.005 0.000 1.071 920 N HN 0.840 nan 8.380 nan 0.000 0.555 921 D N -1.187 119.195 120.400 -0.030 0.000 2.346 921 D HA 0.126 4.767 4.640 0.001 0.000 0.206 921 D C 1.468 177.766 176.300 -0.004 0.000 1.001 921 D CA 1.541 55.532 54.000 -0.016 0.000 0.871 921 D CB -0.353 40.437 40.800 -0.017 0.000 0.943 921 D HN 0.426 nan 8.370 nan 0.000 0.518 922 G N -0.740 108.060 108.800 0.000 0.000 2.184 922 G HA2 -0.360 3.601 3.960 0.001 0.000 0.264 922 G HA3 -0.360 3.601 3.960 0.001 0.000 0.264 922 G C 1.297 176.206 174.900 0.016 0.000 0.975 922 G CA 1.234 46.340 45.100 0.010 0.000 0.642 922 G HN 0.787 nan 8.290 nan 0.000 0.536 923 T N 0.235 114.795 114.554 0.010 0.000 3.035 923 T HA 0.499 4.849 4.350 0.001 0.000 0.268 923 T C 1.946 176.664 174.700 0.031 0.000 1.109 923 T CA 1.781 63.890 62.100 0.016 0.000 1.119 923 T CB -0.106 68.765 68.868 0.006 0.000 0.900 923 T HN 1.578 nan 8.240 nan 0.000 0.503 924 G N 0.622 109.441 108.800 0.032 0.000 2.664 924 G HA2 0.411 4.371 3.960 0.001 0.000 0.242 924 G HA3 0.411 4.371 3.960 0.001 0.000 0.242 924 G C -0.342 174.618 174.900 0.100 0.000 1.225 924 G CA -0.370 44.768 45.100 0.063 0.000 0.849 924 G HN 0.431 nan 8.290 nan 0.000 0.581 925 E N -0.133 120.161 120.200 0.157 0.000 2.301 925 E HA 0.360 4.710 4.350 0.001 0.000 0.275 925 E C 0.330 177.016 176.600 0.142 0.000 1.030 925 E CA -0.271 56.219 56.400 0.150 0.000 0.852 925 E CB 0.752 30.556 29.700 0.175 0.000 1.060 925 E HN 0.312 nan 8.360 nan 0.000 0.401 926 M N 3.779 123.445 119.600 0.110 0.000 2.185 926 M HA 0.292 4.772 4.480 0.001 0.000 0.357 926 M C -0.833 175.514 176.300 0.079 0.000 1.260 926 M CA -0.595 54.745 55.300 0.068 0.000 1.124 926 M CB 0.834 33.467 32.600 0.056 0.000 1.600 926 M HN 0.398 nan 8.290 nan 0.000 0.467 927 V N 0.651 120.576 119.914 0.019 0.000 2.925 927 V HA 0.956 5.076 4.120 0.001 0.000 0.311 927 V C -0.739 175.365 176.094 0.016 0.000 1.104 927 V CA -1.124 61.172 62.300 -0.006 0.000 0.954 927 V CB 1.599 33.306 31.823 -0.193 0.000 1.022 927 V HN 0.881 nan 8.190 nan 0.000 0.427 928 A N 2.890 125.750 122.820 0.067 0.000 2.290 928 A HA 0.850 5.170 4.320 0.001 0.000 0.310 928 A C -0.513 177.111 177.584 0.068 0.000 1.202 928 A CA -0.610 51.492 52.037 0.109 0.000 0.837 928 A CB 1.174 20.287 19.000 0.188 0.000 1.139 928 A HN 1.429 nan 8.150 nan 0.000 0.509 929 V N 3.389 123.375 119.914 0.120 0.000 2.443 929 V HA 0.351 4.472 4.120 0.001 0.000 0.293 929 V C 0.011 176.190 176.094 0.142 0.000 1.021 929 V CA -0.633 61.714 62.300 0.078 0.000 0.848 929 V CB 1.562 33.367 31.823 -0.029 0.000 0.998 929 V HN 0.936 nan 8.190 nan 0.000 0.424 930 K N 3.504 124.009 120.400 0.174 0.000 2.185 930 K HA 0.831 5.151 4.320 0.001 0.000 0.269 930 K C -0.436 176.301 176.600 0.229 0.000 0.987 930 K CA -0.260 56.159 56.287 0.220 0.000 0.865 930 K CB 1.535 34.240 32.500 0.341 0.000 1.090 930 K HN 0.847 nan 8.250 nan 0.000 0.450 931 A N 3.841 126.662 122.820 0.002 0.000 2.413 931 A HA 0.477 4.797 4.320 0.001 0.000 0.307 931 A C -1.565 175.701 177.584 -0.530 0.000 1.087 931 A CA -0.853 51.087 52.037 -0.161 0.000 0.750 931 A CB 1.161 20.134 19.000 -0.046 0.000 1.296 931 A HN 0.674 nan 8.150 nan 0.000 0.423 932 L N 1.527 122.274 121.223 -0.794 0.000 2.367 932 L HA 0.525 4.866 4.340 0.001 0.000 0.275 932 L C 1.018 177.703 176.870 -0.308 0.000 1.129 932 L CA 0.850 55.232 54.840 -0.763 0.000 0.839 932 L CB 0.204 41.734 42.059 -0.881 0.000 1.133 932 L HN 1.020 nan 8.230 nan 0.000 0.453 933 K N 3.611 123.907 120.400 -0.173 0.000 2.229 933 K HA 0.382 4.702 4.320 0.001 0.000 0.250 933 K C 1.251 177.828 176.600 -0.038 0.000 1.016 933 K CA 0.564 56.808 56.287 -0.072 0.000 0.866 933 K CB -0.697 31.790 32.500 -0.022 0.000 1.028 933 K HN 0.967 nan 8.250 nan 0.000 0.514 934 A N -0.330 122.476 122.820 -0.023 0.000 2.172 934 A HA 0.341 4.662 4.320 0.001 0.000 0.216 934 A C 1.073 178.661 177.584 0.007 0.000 1.154 934 A CA 2.104 54.135 52.037 -0.011 0.000 0.701 934 A CB -1.079 17.914 19.000 -0.012 0.000 0.789 934 A HN 1.447 nan 8.150 nan 0.000 0.465 935 D N -2.058 118.361 120.400 0.031 0.000 2.837 935 D HA 0.743 5.384 4.640 0.001 0.000 0.220 935 D C -0.785 175.571 176.300 0.093 0.000 1.236 935 D CA 0.189 54.216 54.000 0.045 0.000 0.838 935 D CB 1.198 42.024 40.800 0.045 0.000 1.647 935 D HN 1.362 nan 8.370 nan 0.000 0.486 936 A N 0.162 123.008 122.820 0.043 0.000 2.582 936 A HA 0.923 5.243 4.320 0.001 0.000 0.297 936 A C 0.246 177.796 177.584 -0.057 0.000 1.059 936 A CA 0.075 52.111 52.037 -0.002 0.000 0.705 936 A CB 1.362 20.347 19.000 -0.025 0.000 1.279 936 A HN 1.651 nan 8.150 nan 0.000 0.404 937 G N 0.271 109.001 108.800 -0.117 0.000 2.568 937 G HA2 0.594 4.555 3.960 0.001 0.000 0.293 937 G HA3 0.594 4.555 3.960 0.001 0.000 0.293 937 G C -1.756 173.089 174.900 -0.090 0.000 1.347 937 G CA -1.394 43.654 45.100 -0.087 0.000 1.039 937 G HN 0.390 nan 8.290 nan 0.000 0.523 938 P HA 0.004 nan 4.420 nan 0.000 0.218 938 P C 2.227 179.496 177.300 -0.051 0.000 1.148 938 P CA 2.366 65.441 63.100 -0.041 0.000 0.822 938 P CB 0.076 31.759 31.700 -0.029 0.000 0.784 939 Q N -0.772 118.978 119.800 -0.084 0.000 2.046 939 Q HA -0.254 4.086 4.340 0.001 0.000 0.200 939 Q C 2.305 178.238 176.000 -0.111 0.000 0.975 939 Q CA 2.371 58.122 55.803 -0.087 0.000 0.836 939 Q CB -2.471 26.204 28.738 -0.105 0.000 0.896 939 Q HN 0.494 nan 8.270 nan 0.000 0.428 940 H N 0.568 119.508 119.070 -0.216 0.000 2.319 940 H HA -0.052 4.504 4.556 0.001 0.000 0.299 940 H C 2.370 177.671 175.328 -0.045 0.000 1.092 940 H CA 1.822 57.724 56.048 -0.243 0.000 1.302 940 H CB -0.361 29.120 29.762 -0.468 0.000 1.373 940 H HN 0.624 nan 8.280 nan 0.000 0.497 941 R N 0.409 120.898 120.500 -0.018 0.000 2.073 941 R HA -0.086 4.254 4.340 0.001 0.000 0.229 941 R C 2.985 179.352 176.300 0.111 0.000 1.120 941 R CA 1.441 57.591 56.100 0.083 0.000 0.967 941 R CB -0.100 30.230 30.300 0.051 0.000 0.862 941 R HN 0.712 nan 8.270 nan 0.000 0.436 942 S N 0.041 115.770 115.700 0.049 0.000 2.383 942 S HA -0.077 4.394 4.470 0.001 0.000 0.227 942 S C 2.210 176.836 174.600 0.044 0.000 1.026 942 S CA 1.005 59.227 58.200 0.037 0.000 0.981 942 S CB -0.724 62.484 63.200 0.014 0.000 0.818 942 S HN 0.446 nan 8.310 nan 0.000 0.472 943 G N 0.997 109.829 108.800 0.054 0.000 2.446 943 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 943 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 943 G C 1.201 176.179 174.900 0.131 0.000 1.168 943 G CA 0.737 45.878 45.100 0.068 0.000 0.771 943 G HN 0.633 nan 8.290 nan 0.000 0.551 944 W N 1.905 123.185 121.300 -0.033 0.000 2.338 944 W HA -0.135 4.466 4.660 -0.099 0.000 0.304 944 W C 2.374 178.877 176.519 -0.026 0.000 1.212 944 W CA 1.538 58.871 57.345 -0.020 0.000 1.264 944 W CB 0.091 29.547 29.460 -0.007 0.000 1.142 944 W HN 0.261 nan 8.180 nan 0.000 0.512 945 K N 0.203 120.570 120.400 -0.055 0.000 2.097 945 K HA -0.209 4.111 4.320 0.001 0.000 0.206 945 K C 1.987 178.473 176.600 -0.189 0.000 1.049 945 K CA 1.563 57.746 56.287 -0.174 0.000 0.933 945 K CB -0.600 31.860 32.500 -0.065 0.000 0.717 945 K HN 0.332 nan 8.250 nan 0.000 0.442 946 Q N 1.038 120.766 119.800 -0.119 0.000 2.079 946 Q HA -0.182 4.159 4.340 0.001 0.000 0.200 946 Q C 2.205 178.088 176.000 -0.195 0.000 0.974 946 Q CA 1.366 57.096 55.803 -0.122 0.000 0.840 946 Q CB -0.029 28.669 28.738 -0.067 0.000 0.898 946 Q HN 0.397 nan 8.270 nan 0.000 0.430 947 E N 0.924 121.001 120.200 -0.205 0.000 2.051 947 E HA -0.211 4.139 4.350 0.001 0.000 0.192 947 E C 1.922 178.281 176.600 -0.402 0.000 0.991 947 E CA 0.963 57.215 56.400 -0.247 0.000 0.799 947 E CB -0.061 29.563 29.700 -0.127 0.000 0.748 947 E HN 0.311 nan 8.360 nan 0.000 0.449 948 I N 1.592 121.822 120.570 -0.568 0.000 2.163 948 I HA -0.309 3.861 4.170 0.001 0.000 0.243 948 I C 2.058 177.904 176.117 -0.451 0.000 1.085 948 I CA 1.426 62.383 61.300 -0.572 0.000 1.347 948 I CB -0.296 37.349 38.000 -0.593 0.000 1.044 948 I HN 0.137 nan 8.210 nan 0.000 0.408 949 D N 0.775 120.970 120.400 -0.341 0.000 2.117 949 D HA -0.133 4.507 4.640 0.001 0.000 0.197 949 D C 2.296 178.420 176.300 -0.295 0.000 0.987 949 D CA 1.363 55.205 54.000 -0.263 0.000 0.829 949 D CB -0.163 40.538 40.800 -0.164 0.000 0.961 949 D HN 0.363 nan 8.370 nan 0.000 0.460 950 I N 0.405 120.760 120.570 -0.358 0.000 2.179 950 I HA -0.242 3.929 4.170 0.001 0.000 0.242 950 I C 2.305 178.098 176.117 -0.539 0.000 1.088 950 I CA 0.587 61.572 61.300 -0.525 0.000 1.357 950 I CB -0.131 37.456 38.000 -0.687 0.000 1.051 950 I HN 0.007 nan 8.210 nan 0.000 0.409 951 L N 0.795 121.694 121.223 -0.540 0.000 2.275 951 L HA -0.094 4.246 4.340 0.001 0.000 0.215 951 L C 2.443 178.927 176.870 -0.644 0.000 1.119 951 L CA 1.532 56.035 54.840 -0.561 0.000 0.790 951 L CB -0.741 41.051 42.059 -0.446 0.000 0.919 951 L HN 0.055 nan 8.230 nan 0.000 0.443 952 R N -1.524 118.564 120.500 -0.687 0.000 2.115 952 R HA -0.108 4.233 4.340 0.001 0.000 0.230 952 R C 1.954 178.115 176.300 -0.232 0.000 1.111 952 R CA 1.614 57.352 56.100 -0.604 0.000 0.976 952 R CB -0.189 29.865 30.300 -0.410 0.000 0.870 952 R HN 0.517 nan 8.270 nan 0.000 0.445 953 T N -1.314 113.131 114.554 -0.181 0.000 3.040 953 T HA 0.207 4.557 4.350 0.001 0.000 0.250 953 T C 0.462 175.196 174.700 0.057 0.000 1.058 953 T CA -0.246 61.833 62.100 -0.034 0.000 0.988 953 T CB 0.216 69.087 68.868 0.005 0.000 0.993 953 T HN -0.060 nan 8.240 nan 0.000 0.519 954 L N 2.089 123.311 121.223 -0.001 0.000 2.331 954 L HA 0.513 4.853 4.340 0.001 0.000 0.278 954 L C -0.886 176.125 176.870 0.236 0.000 1.106 954 L CA -0.962 53.969 54.840 0.152 0.000 0.824 954 L CB 0.457 42.501 42.059 -0.026 0.000 1.142 954 L HN 0.195 nan 8.230 nan 0.000 0.443 955 Y N 3.920 124.289 120.300 0.116 0.000 2.287 955 Y HA 0.443 4.993 4.550 -0.001 0.000 0.325 955 Y C -0.853 174.892 175.900 -0.259 0.000 1.139 955 Y CA -0.508 57.571 58.100 -0.035 0.000 1.167 955 Y CB 0.646 39.113 38.460 0.011 0.000 1.158 955 Y HN 0.586 nan 8.280 nan 0.000 0.434 956 H N 3.790 122.480 119.070 -0.634 0.000 3.068 956 H HA 0.148 4.705 4.556 0.001 0.000 0.342 956 H C 0.124 175.157 175.328 -0.492 0.000 1.284 956 H CA -0.151 55.520 56.048 -0.629 0.000 1.181 956 H CB 2.297 31.578 29.762 -0.800 0.000 1.898 956 H HN 0.829 nan 8.280 nan 0.000 0.540 957 E N 0.983 120.659 120.200 -0.873 0.000 2.130 957 E HA -0.197 4.153 4.350 0.001 0.000 0.196 957 E C 0.058 176.283 176.600 -0.625 0.000 0.998 957 E CA 1.346 57.290 56.400 -0.760 0.000 0.806 957 E CB 0.159 29.286 29.700 -0.955 0.000 0.738 957 E HN 0.443 nan 8.360 nan 0.000 0.459 958 H N -0.903 118.221 119.070 0.090 0.000 2.467 958 H HA 0.240 4.796 4.556 -0.000 0.000 0.275 958 H C -0.424 174.964 175.328 0.099 0.000 1.131 958 H CA -0.163 55.940 56.048 0.091 0.000 0.989 958 H CB 0.388 30.215 29.762 0.108 0.000 1.696 958 H HN 0.025 nan 8.280 nan 0.000 0.574 959 I N 1.725 122.375 120.570 0.133 0.000 2.436 959 I HA 0.093 4.264 4.170 0.001 0.000 0.289 959 I C 0.575 176.740 176.117 0.080 0.000 1.010 959 I CA -1.203 60.197 61.300 0.167 0.000 1.098 959 I CB 2.211 40.306 38.000 0.159 0.000 1.266 959 I HN 0.028 nan 8.210 nan 0.000 0.434 960 I N 6.055 126.709 120.570 0.141 0.000 3.076 960 I HA -0.194 3.976 4.170 0.001 0.000 0.321 960 I C 0.927 177.083 176.117 0.064 0.000 1.216 960 I CA 0.676 62.032 61.300 0.093 0.000 1.460 960 I CB 0.090 38.180 38.000 0.150 0.000 1.313 960 I HN 0.572 nan 8.210 nan 0.000 0.546 961 K N 7.243 127.649 120.400 0.009 0.000 2.412 961 K HA -0.024 4.297 4.320 0.001 0.000 0.284 961 K C -0.994 175.661 176.600 0.090 0.000 1.046 961 K CA -0.343 55.947 56.287 0.005 0.000 0.999 961 K CB 0.240 32.718 32.500 -0.037 0.000 0.941 961 K HN 0.601 nan 8.250 nan 0.000 0.474 962 Y N 4.832 125.137 120.300 0.009 0.000 2.436 962 Y HA 0.058 4.609 4.550 0.002 0.000 0.336 962 Y C 0.327 176.259 175.900 0.053 0.000 1.049 962 Y CA 0.365 58.477 58.100 0.020 0.000 1.294 962 Y CB 0.981 39.445 38.460 0.007 0.000 1.179 962 Y HN 0.645 nan 8.280 nan 0.000 0.520 963 K N 4.002 124.106 120.400 -0.493 0.000 2.313 963 K HA 0.408 4.728 4.320 0.001 0.000 0.197 963 K C 0.490 176.872 176.600 -0.364 0.000 1.061 963 K CA 0.577 56.684 56.287 -0.299 0.000 0.980 963 K CB 0.596 33.018 32.500 -0.130 0.000 0.888 963 K HN 0.916 nan 8.250 nan 0.000 0.502 964 G N 0.389 108.713 108.800 -0.795 0.000 2.333 964 G HA2 0.157 4.117 3.960 0.001 0.000 0.288 964 G HA3 0.157 4.117 3.960 0.001 0.000 0.288 964 G C -1.367 173.441 174.900 -0.152 0.000 1.286 964 G CA -0.640 44.212 45.100 -0.414 0.000 0.865 964 G HN 0.214 nan 8.290 nan 0.000 0.506 965 C N -2.021 117.330 119.300 0.085 0.000 2.822 965 C HA 0.934 5.395 4.460 0.001 0.000 0.341 965 C C 0.125 175.173 174.990 0.097 0.000 1.301 965 C CA -0.905 58.179 59.018 0.110 0.000 1.706 965 C CB 1.218 29.033 27.740 0.125 0.000 2.178 965 C HN 1.536 nan 8.230 nan 0.000 0.481 966 C N 1.349 120.689 119.300 0.067 0.000 2.607 966 C HA 0.745 5.205 4.460 0.001 0.000 0.350 966 C C 0.246 175.270 174.990 0.058 0.000 1.101 966 C CA 0.803 59.850 59.018 0.048 0.000 1.282 966 C CB 0.233 27.972 27.740 -0.002 0.000 1.825 966 C HN 1.401 nan 8.230 nan 0.000 0.460 967 E N 2.792 123.025 120.200 0.055 0.000 2.480 967 E HA 0.328 4.679 4.350 0.001 0.000 0.258 967 E C -0.553 176.082 176.600 0.059 0.000 0.984 967 E CA 0.426 56.862 56.400 0.061 0.000 0.930 967 E CB 0.610 30.345 29.700 0.059 0.000 0.936 967 E HN 0.761 nan 8.360 nan 0.000 0.466 968 D N 0.972 121.412 120.400 0.067 0.000 2.505 968 D HA 0.590 5.231 4.640 0.001 0.000 0.250 968 D C 0.280 176.612 176.300 0.053 0.000 1.164 968 D CA 0.206 54.240 54.000 0.056 0.000 0.870 968 D CB 1.244 42.080 40.800 0.059 0.000 1.160 968 D HN 0.340 nan 8.370 nan 0.000 0.549 969 A N 2.829 125.673 122.820 0.041 0.000 2.229 969 A HA 0.571 4.892 4.320 0.001 0.000 0.211 969 A C 1.707 179.308 177.584 0.029 0.000 1.193 969 A CA 0.928 52.986 52.037 0.036 0.000 0.879 969 A CB -0.388 18.631 19.000 0.032 0.000 0.911 969 A HN 0.907 nan 8.150 nan 0.000 0.492 970 G N 0.103 108.918 108.800 0.026 0.000 2.793 970 G HA2 -0.201 3.759 3.960 0.001 0.000 0.334 970 G HA3 -0.201 3.759 3.960 0.001 0.000 0.334 970 G C 1.317 176.229 174.900 0.021 0.000 1.186 970 G CA 1.614 46.730 45.100 0.025 0.000 0.960 970 G HN 1.664 nan 8.290 nan 0.000 0.562 971 A N 0.055 122.889 122.820 0.024 0.000 2.469 971 A HA 0.806 5.126 4.320 0.001 0.000 0.245 971 A C 1.741 179.341 177.584 0.026 0.000 1.221 971 A CA 1.625 53.670 52.037 0.014 0.000 0.946 971 A CB -0.089 18.910 19.000 -0.001 0.000 1.049 971 A HN 2.694 nan 8.150 nan 0.000 0.529 972 A N 0.171 123.013 122.820 0.038 0.000 2.466 972 A HA 0.059 4.380 4.320 0.001 0.000 0.295 972 A C 0.570 178.200 177.584 0.077 0.000 1.465 972 A CA 1.063 53.130 52.037 0.050 0.000 0.744 972 A CB -2.245 16.778 19.000 0.039 0.000 1.098 972 A HN 2.086 nan 8.150 nan 0.000 0.402 973 S N -1.447 114.318 115.700 0.108 0.000 2.672 973 S HA 0.816 5.286 4.470 0.001 0.000 0.271 973 S C -0.374 174.347 174.600 0.203 0.000 1.171 973 S CA -0.774 57.537 58.200 0.185 0.000 0.817 973 S CB 0.983 64.361 63.200 0.296 0.000 1.150 973 S HN 1.005 nan 8.310 nan 0.000 0.478 974 L N 1.083 122.464 121.223 0.263 0.000 2.439 974 L HA 0.467 4.807 4.340 0.001 0.000 0.261 974 L C 0.274 177.363 176.870 0.364 0.000 1.153 974 L CA -0.654 54.319 54.840 0.222 0.000 0.808 974 L CB 0.602 42.731 42.059 0.118 0.000 1.126 974 L HN 0.649 nan 8.230 nan 0.000 0.460 975 Q N 1.417 121.362 119.800 0.241 0.000 2.266 975 Q HA 0.485 4.825 4.340 0.001 0.000 0.261 975 Q C -1.236 174.898 176.000 0.222 0.000 0.985 975 Q CA -1.005 54.963 55.803 0.274 0.000 0.873 975 Q CB 2.621 31.419 28.738 0.099 0.000 1.306 975 Q HN 0.269 nan 8.270 nan 0.000 0.447 976 L N 2.534 123.935 121.223 0.297 0.000 2.264 976 L HA 0.339 4.679 4.340 0.001 0.000 0.289 976 L C -1.136 175.802 176.870 0.113 0.000 1.044 976 L CA -0.347 54.622 54.840 0.214 0.000 0.807 976 L CB 1.458 43.648 42.059 0.218 0.000 1.192 976 L HN 0.405 nan 8.230 nan 0.000 0.425 977 V N 6.416 126.321 119.914 -0.016 0.000 2.435 977 V HA 0.605 4.725 4.120 0.001 0.000 0.290 977 V C 0.193 176.178 176.094 -0.181 0.000 1.030 977 V CA -0.476 61.690 62.300 -0.224 0.000 0.881 977 V CB 1.501 32.951 31.823 -0.622 0.000 0.983 977 V HN 0.815 nan 8.190 nan 0.000 0.445 978 M N 2.579 122.113 119.600 -0.110 0.000 2.667 978 M HA 0.477 4.957 4.480 0.001 0.000 0.286 978 M C -0.356 175.930 176.300 -0.023 0.000 1.270 978 M CA -0.757 54.529 55.300 -0.024 0.000 0.826 978 M CB 2.329 34.979 32.600 0.085 0.000 1.743 978 M HN 0.801 nan 8.290 nan 0.000 0.460 979 E N 0.671 120.877 120.200 0.010 0.000 2.415 979 E HA 0.041 4.391 4.350 0.001 0.000 0.262 979 E C -1.502 175.158 176.600 0.100 0.000 1.038 979 E CA -0.272 56.151 56.400 0.037 0.000 0.921 979 E CB 0.644 30.351 29.700 0.012 0.000 0.950 979 E HN 0.536 nan 8.360 nan 0.000 0.438 980 Y N 3.322 123.613 120.300 -0.015 0.000 2.367 980 Y HA 0.282 4.832 4.550 -0.001 0.000 0.342 980 Y C -0.746 175.147 175.900 -0.012 0.000 0.979 980 Y CA -1.272 56.825 58.100 -0.004 0.000 1.161 980 Y CB 1.142 39.606 38.460 0.006 0.000 1.155 980 Y HN 0.442 nan 8.280 nan 0.000 0.503 981 V N 9.470 129.117 119.914 -0.446 0.000 2.304 981 V HA 0.428 4.549 4.120 0.001 0.000 0.269 981 V C -1.971 173.656 176.094 -0.779 0.000 1.036 981 V CA -2.059 59.941 62.300 -0.500 0.000 0.840 981 V CB 1.210 32.875 31.823 -0.264 0.000 1.036 981 V HN 0.807 nan 8.190 nan 0.000 0.466 982 P HA -0.068 nan 4.420 nan 0.000 0.223 982 P C 1.397 178.557 177.300 -0.234 0.000 1.151 982 P CA 0.668 63.359 63.100 -0.681 0.000 0.787 982 P CB 0.344 31.854 31.700 -0.316 0.000 0.788 983 L N -0.958 120.131 121.223 -0.224 0.000 2.275 983 L HA 0.128 4.468 4.340 0.001 0.000 0.215 983 L C 1.696 178.508 176.870 -0.096 0.000 1.119 983 L CA 1.463 56.216 54.840 -0.145 0.000 0.790 983 L CB -1.779 40.083 42.059 -0.329 0.000 0.919 983 L HN 0.173 nan 8.230 nan 0.000 0.443 984 G N -1.032 107.682 108.800 -0.144 0.000 2.642 984 G HA2 -0.252 3.708 3.960 0.001 0.000 0.231 984 G HA3 -0.252 3.708 3.960 0.001 0.000 0.231 984 G C 0.051 174.904 174.900 -0.077 0.000 1.338 984 G CA -0.065 44.997 45.100 -0.063 0.000 0.883 984 G HN 0.593 nan 8.290 nan 0.000 0.570 985 S N -0.653 115.039 115.700 -0.014 0.000 2.603 985 S HA 0.564 5.034 4.470 0.001 0.000 0.268 985 S C 1.788 176.399 174.600 0.018 0.000 1.317 985 S CA 0.029 58.216 58.200 -0.023 0.000 1.012 985 S CB 1.349 64.551 63.200 0.003 0.000 0.926 985 S HN 1.018 nan 8.310 nan 0.000 0.539 986 L N 0.671 121.885 121.223 -0.015 0.000 2.131 986 L HA -0.110 4.230 4.340 0.001 0.000 0.210 986 L C 2.916 179.864 176.870 0.130 0.000 1.092 986 L CA 1.746 56.619 54.840 0.056 0.000 0.759 986 L CB -0.616 41.445 42.059 0.004 0.000 0.903 986 L HN 0.839 nan 8.230 nan 0.000 0.435 987 R N 0.373 120.932 120.500 0.098 0.000 2.096 987 R HA -0.164 4.176 4.340 0.001 0.000 0.235 987 R C 1.660 178.032 176.300 0.120 0.000 1.127 987 R CA 1.794 57.961 56.100 0.111 0.000 0.968 987 R CB -0.214 30.143 30.300 0.096 0.000 0.861 987 R HN 0.241 nan 8.270 nan 0.000 0.440 988 D N -0.943 119.530 120.400 0.122 0.000 2.249 988 D HA -0.103 4.538 4.640 0.001 0.000 0.205 988 D C 1.268 177.681 176.300 0.188 0.000 0.962 988 D CA 0.877 54.955 54.000 0.130 0.000 0.860 988 D CB -0.085 40.783 40.800 0.114 0.000 0.955 988 D HN 0.292 nan 8.370 nan 0.000 0.505 989 Y N 1.120 121.470 120.300 0.083 0.000 2.230 989 Y HA 0.055 4.605 4.550 0.000 0.000 0.294 989 Y C 2.177 178.227 175.900 0.249 0.000 1.120 989 Y CA 0.876 59.051 58.100 0.124 0.000 1.129 989 Y CB -0.250 38.194 38.460 -0.027 0.000 1.040 989 Y HN -0.194 nan 8.280 nan 0.000 0.519 990 L N 0.453 121.854 121.223 0.297 0.000 2.079 990 L HA -0.156 4.185 4.340 0.001 0.000 0.210 990 L C -0.702 176.284 176.870 0.194 0.000 1.081 990 L CA 1.095 56.100 54.840 0.274 0.000 0.752 990 L CB -1.748 40.465 42.059 0.258 0.000 0.896 990 L HN 0.213 nan 8.230 nan 0.000 0.433 991 P HA -0.136 nan 4.420 nan 0.000 0.223 991 P C 0.987 178.268 177.300 -0.032 0.000 1.144 991 P CA 1.333 64.464 63.100 0.052 0.000 0.783 991 P CB 0.027 31.756 31.700 0.047 0.000 0.771 992 R N -2.855 117.601 120.500 -0.073 0.000 2.404 992 R HA 0.186 4.527 4.340 0.001 0.000 0.237 992 R C -0.150 175.826 176.300 -0.540 0.000 0.907 992 R CA 0.025 55.960 56.100 -0.276 0.000 1.063 992 R CB 0.143 30.253 30.300 -0.317 0.000 1.134 992 R HN 0.322 nan 8.270 nan 0.000 0.529 993 H N -0.399 118.528 119.070 -0.238 0.000 2.823 993 H HA 0.333 4.889 4.556 0.000 0.000 0.332 993 H C -0.423 174.868 175.328 -0.062 0.000 0.980 993 H CA -0.505 55.413 56.048 -0.217 0.000 1.286 993 H CB 1.689 31.169 29.762 -0.469 0.000 1.541 993 H HN 0.107 nan 8.280 nan 0.000 0.521 994 S N 5.135 120.844 115.700 0.016 0.000 2.519 994 S HA 0.171 4.641 4.470 0.001 0.000 0.320 994 S C 0.373 175.053 174.600 0.133 0.000 1.179 994 S CA -0.259 57.932 58.200 -0.014 0.000 1.173 994 S CB -0.521 62.636 63.200 -0.070 0.000 1.224 994 S HN 0.390 nan 8.310 nan 0.000 0.542 995 I N 3.226 123.982 120.570 0.310 0.000 2.385 995 I HA 0.376 4.546 4.170 0.001 0.000 0.294 995 I C 1.191 177.442 176.117 0.224 0.000 0.988 995 I CA -0.526 60.934 61.300 0.266 0.000 1.265 995 I CB 0.947 39.111 38.000 0.273 0.000 1.388 995 I HN 0.564 nan 8.210 nan 0.000 0.480 996 G N 3.867 112.724 108.800 0.096 0.000 2.599 996 G HA2 0.292 4.253 3.960 0.001 0.000 0.264 996 G HA3 0.292 4.253 3.960 0.001 0.000 0.264 996 G C 0.795 175.689 174.900 -0.010 0.000 1.200 996 G CA -0.448 44.684 45.100 0.054 0.000 0.896 996 G HN 0.651 nan 8.290 nan 0.000 0.536 997 L N 1.436 122.646 121.223 -0.022 0.000 2.042 997 L HA -0.062 4.279 4.340 0.001 0.000 0.210 997 L C 2.928 179.732 176.870 -0.109 0.000 1.076 997 L CA 2.931 57.712 54.840 -0.099 0.000 0.749 997 L CB -0.596 41.378 42.059 -0.141 0.000 0.893 997 L HN 0.567 nan 8.230 nan 0.000 0.432 998 A N -1.046 121.763 122.820 -0.019 0.000 1.933 998 A HA -0.226 4.095 4.320 0.001 0.000 0.218 998 A C 2.366 179.932 177.584 -0.030 0.000 1.175 998 A CA 2.378 54.459 52.037 0.074 0.000 0.628 998 A CB -1.115 17.963 19.000 0.129 0.000 0.814 998 A HN 0.612 nan 8.150 nan 0.000 0.444 999 Q N -0.132 119.558 119.800 -0.183 0.000 2.083 999 Q HA 0.078 4.418 4.340 0.001 0.000 0.198 999 Q C 2.137 177.615 176.000 -0.870 0.000 0.969 999 Q CA 1.411 56.914 55.803 -0.500 0.000 0.838 999 Q CB -1.004 27.479 28.738 -0.426 0.000 0.900 999 Q HN 0.720 nan 8.270 nan 0.000 0.436 1000 L N -0.173 120.738 121.223 -0.520 0.000 2.012 1000 L HA -0.187 4.153 4.340 0.001 0.000 0.210 1000 L C 2.742 179.465 176.870 -0.245 0.000 1.073 1000 L CA 1.398 56.017 54.840 -0.368 0.000 0.748 1000 L CB -0.511 41.413 42.059 -0.225 0.000 0.891 1000 L HN 0.367 nan 8.230 nan 0.000 0.431 1001 L N -0.922 120.181 121.223 -0.200 0.000 2.141 1001 L HA -0.216 4.124 4.340 0.001 0.000 0.209 1001 L C 2.529 179.300 176.870 -0.165 0.000 1.094 1001 L CA 0.510 55.289 54.840 -0.101 0.000 0.763 1001 L CB -0.419 41.626 42.059 -0.023 0.000 0.908 1001 L HN 0.229 nan 8.230 nan 0.000 0.437 1002 L N -0.328 120.662 121.223 -0.388 0.000 2.046 1002 L HA -0.205 4.135 4.340 0.001 0.000 0.208 1002 L C 2.342 179.132 176.870 -0.133 0.000 1.077 1002 L CA 1.843 56.384 54.840 -0.498 0.000 0.747 1002 L CB -0.621 41.008 42.059 -0.718 0.000 0.896 1002 L HN 0.085 nan 8.230 nan 0.000 0.432 1003 F N -0.730 119.135 119.950 -0.140 0.000 2.126 1003 F HA -0.269 4.260 4.527 0.002 0.000 0.299 1003 F C 2.488 178.262 175.800 -0.043 0.000 1.096 1003 F CA 0.463 58.405 58.000 -0.096 0.000 1.255 1003 F CB -0.691 38.269 39.000 -0.068 0.000 0.997 1003 F HN 0.246 nan 8.300 nan 0.000 0.479 1004 A N -0.027 122.910 122.820 0.195 0.000 1.883 1004 A HA -0.288 4.033 4.320 0.001 0.000 0.217 1004 A C 2.152 179.866 177.584 0.217 0.000 1.186 1004 A CA 1.881 54.091 52.037 0.287 0.000 0.624 1004 A CB -1.071 18.080 19.000 0.251 0.000 0.822 1004 A HN 0.455 nan 8.150 nan 0.000 0.444 1005 Q N -0.652 119.192 119.800 0.074 0.000 2.061 1005 Q HA -0.290 4.050 4.340 0.001 0.000 0.204 1005 Q C 2.251 178.197 176.000 -0.090 0.000 0.984 1005 Q CA 2.149 57.949 55.803 -0.006 0.000 0.846 1005 Q CB -0.192 28.523 28.738 -0.040 0.000 0.902 1005 Q HN 0.818 nan 8.270 nan 0.000 0.421 1006 Q N -0.094 119.614 119.800 -0.153 0.000 2.079 1006 Q HA -0.122 4.219 4.340 0.001 0.000 0.200 1006 Q C 2.200 178.013 176.000 -0.311 0.000 0.974 1006 Q CA 1.350 56.896 55.803 -0.428 0.000 0.840 1006 Q CB -0.057 28.364 28.738 -0.528 0.000 0.898 1006 Q HN 0.462 nan 8.270 nan 0.000 0.430 1007 I N 0.105 120.607 120.570 -0.113 0.000 2.208 1007 I HA -0.355 3.815 4.170 0.001 0.000 0.245 1007 I C 2.339 178.309 176.117 -0.244 0.000 1.097 1007 I CA 0.814 62.065 61.300 -0.081 0.000 1.363 1007 I CB -0.356 37.719 38.000 0.126 0.000 1.051 1007 I HN 0.322 nan 8.210 nan 0.000 0.413 1008 C N 0.625 119.764 119.300 -0.268 0.000 2.429 1008 C HA -0.142 4.318 4.460 0.001 0.000 0.277 1008 C C 2.644 177.458 174.990 -0.293 0.000 1.262 1008 C CA 0.734 59.519 59.018 -0.389 0.000 1.733 1008 C CB -1.108 26.491 27.740 -0.235 0.000 2.010 1008 C HN 0.501 nan 8.230 nan 0.000 0.483 1009 E N 0.549 120.649 120.200 -0.165 0.000 2.070 1009 E HA -0.160 4.190 4.350 0.001 0.000 0.197 1009 E C 2.399 178.914 176.600 -0.141 0.000 1.004 1009 E CA 1.535 57.901 56.400 -0.057 0.000 0.805 1009 E CB -0.439 29.307 29.700 0.078 0.000 0.744 1009 E HN 0.743 nan 8.360 nan 0.000 0.451 1010 G N 0.698 109.403 108.800 -0.159 0.000 2.422 1010 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 1010 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 1010 G C 1.492 176.246 174.900 -0.243 0.000 1.146 1010 G CA 0.579 45.549 45.100 -0.216 0.000 0.769 1010 G HN 0.056 nan 8.290 nan 0.000 0.547 1011 M N 0.973 120.300 119.600 -0.456 0.000 2.200 1011 M HA 0.165 4.646 4.480 0.001 0.000 0.265 1011 M C 2.975 178.889 176.300 -0.643 0.000 1.066 1011 M CA 1.037 55.881 55.300 -0.760 0.000 1.127 1011 M CB -1.038 30.510 32.600 -1.753 0.000 1.379 1011 M HN 0.310 nan 8.290 nan 0.000 0.420 1012 A N -0.445 122.140 122.820 -0.393 0.000 1.877 1012 A HA -0.228 4.092 4.320 0.001 0.000 0.216 1012 A C 2.139 179.681 177.584 -0.070 0.000 1.186 1012 A CA 1.527 53.492 52.037 -0.120 0.000 0.620 1012 A CB -1.260 17.732 19.000 -0.014 0.000 0.822 1012 A HN 0.498 nan 8.150 nan 0.000 0.443 1013 Y N 0.221 120.390 120.300 -0.218 0.000 2.114 1013 Y HA -0.222 4.328 4.550 -0.001 0.000 0.282 1013 Y C 2.019 177.874 175.900 -0.075 0.000 1.165 1013 Y CA 2.077 60.065 58.100 -0.187 0.000 1.148 1013 Y CB -0.422 37.756 38.460 -0.470 0.000 0.972 1013 Y HN 0.253 nan 8.280 nan 0.000 0.504 1014 L N -0.335 120.808 121.223 -0.133 0.000 2.056 1014 L HA -0.197 4.143 4.340 0.001 0.000 0.207 1014 L C 2.337 179.285 176.870 0.129 0.000 1.078 1014 L CA 2.058 56.887 54.840 -0.018 0.000 0.749 1014 L CB -0.831 41.343 42.059 0.192 0.000 0.901 1014 L HN 0.362 nan 8.230 nan 0.000 0.433 1015 H N -1.077 117.981 119.070 -0.019 0.000 2.389 1015 H HA -0.055 4.501 4.556 -0.001 0.000 0.299 1015 H C 2.203 177.332 175.328 -0.332 0.000 1.081 1015 H CA 0.588 56.589 56.048 -0.078 0.000 1.345 1015 H CB 0.048 29.760 29.762 -0.084 0.000 1.393 1015 H HN 0.560 nan 8.280 nan 0.000 0.520 1016 A N 1.078 123.776 122.820 -0.203 0.000 1.917 1016 A HA -0.198 4.122 4.320 0.001 0.000 0.219 1016 A C 2.058 179.302 177.584 -0.567 0.000 1.182 1016 A CA 1.440 53.272 52.037 -0.342 0.000 0.633 1016 A CB -0.172 18.696 19.000 -0.220 0.000 0.819 1016 A HN 0.342 nan 8.150 nan 0.000 0.448 1017 Q N -0.992 118.513 119.800 -0.491 0.000 2.444 1017 Q HA 0.059 4.400 4.340 0.001 0.000 0.206 1017 Q C -0.667 175.082 176.000 -0.419 0.000 0.948 1017 Q CA 0.618 56.179 55.803 -0.403 0.000 0.946 1017 Q CB -0.408 28.167 28.738 -0.272 0.000 1.027 1017 Q HN 0.921 nan 8.270 nan 0.000 0.513 1018 H N -2.412 116.555 119.070 -0.173 0.000 2.933 1018 H HA -0.179 4.376 4.556 -0.001 0.000 0.301 1018 H C -1.151 174.006 175.328 -0.285 0.000 1.280 1018 H CA 0.390 56.344 56.048 -0.157 0.000 1.155 1018 H CB -2.716 26.942 29.762 -0.174 0.000 1.379 1018 H HN 0.248 nan 8.280 nan 0.000 0.419 1019 Y N -0.213 120.245 120.300 0.263 0.000 2.524 1019 Y HA 0.581 5.131 4.550 0.001 0.000 0.344 1019 Y C 0.852 176.941 175.900 0.315 0.000 1.012 1019 Y CA -1.256 56.964 58.100 0.200 0.000 1.068 1019 Y CB 1.516 40.044 38.460 0.113 0.000 1.249 1019 Y HN 0.190 nan 8.280 nan 0.000 0.468 1020 I N -1.055 119.715 120.570 0.333 0.000 2.562 1020 I HA 0.396 4.567 4.170 0.001 0.000 0.301 1020 I C 0.355 176.615 176.117 0.239 0.000 1.003 1020 I CA -0.715 60.779 61.300 0.322 0.000 1.127 1020 I CB 2.051 40.138 38.000 0.145 0.000 1.304 1020 I HN 0.755 nan 8.210 nan 0.000 0.446 1021 H N 4.950 124.166 119.070 0.244 0.000 2.370 1021 H HA 0.165 4.726 4.556 0.008 0.000 0.304 1021 H C 0.721 176.044 175.328 -0.007 0.000 1.055 1021 H CA 1.330 57.466 56.048 0.147 0.000 1.373 1021 H CB 0.492 30.364 29.762 0.183 0.000 1.423 1021 H HN 0.803 nan 8.280 nan 0.000 0.533 1022 R N -0.263 120.286 120.500 0.081 0.000 3.954 1022 R HA -0.180 4.160 4.340 0.001 0.000 0.422 1022 R C -0.554 175.934 176.300 0.314 0.000 1.091 1022 R CA 1.148 57.154 56.100 -0.156 0.000 1.168 1022 R CB -1.409 28.548 30.300 -0.571 0.000 1.752 1022 R HN 0.357 nan 8.270 nan 0.000 0.547 1023 D N -0.213 120.465 120.400 0.462 0.000 2.996 1023 D HA 0.093 4.733 4.640 0.001 0.000 0.343 1023 D C -1.151 175.353 176.300 0.341 0.000 1.574 1023 D CA -0.400 53.791 54.000 0.318 0.000 0.773 1023 D CB 0.351 41.198 40.800 0.078 0.000 1.241 1023 D HN 0.037 nan 8.370 nan 0.000 0.469 1024 L N 1.816 123.255 121.223 0.360 0.000 2.385 1024 L HA 0.682 5.022 4.340 0.001 0.000 0.281 1024 L C -0.455 176.483 176.870 0.114 0.000 1.106 1024 L CA 0.178 55.067 54.840 0.082 0.000 0.856 1024 L CB 0.060 42.227 42.059 0.179 0.000 1.186 1024 L HN 0.207 nan 8.230 nan 0.000 0.453 1025 A N 3.906 126.710 122.820 -0.026 0.000 2.612 1025 A HA 0.726 5.047 4.320 0.001 0.000 0.293 1025 A C 0.575 178.172 177.584 0.021 0.000 1.075 1025 A CA -0.137 51.869 52.037 -0.051 0.000 0.680 1025 A CB 0.644 19.273 19.000 -0.618 0.000 1.279 1025 A HN 0.881 nan 8.150 nan 0.000 0.411 1026 A N 0.593 123.491 122.820 0.130 0.000 2.019 1026 A HA -0.136 4.184 4.320 0.001 0.000 0.219 1026 A C 1.913 179.516 177.584 0.032 0.000 1.164 1026 A CA 1.907 53.999 52.037 0.092 0.000 0.644 1026 A CB -0.575 18.511 19.000 0.142 0.000 0.805 1026 A HN 1.030 nan 8.150 nan 0.000 0.449 1027 R N -0.875 119.630 120.500 0.009 0.000 2.285 1027 R HA -0.010 4.330 4.340 0.001 0.000 0.213 1027 R C 0.206 176.486 176.300 -0.034 0.000 1.068 1027 R CA 1.453 57.546 56.100 -0.011 0.000 1.004 1027 R CB -0.363 29.919 30.300 -0.029 0.000 0.873 1027 R HN 0.331 nan 8.270 nan 0.000 0.467 1028 N N 0.571 119.239 118.700 -0.053 0.000 2.203 1028 N HA 0.125 4.866 4.740 0.001 0.000 0.207 1028 N C -0.957 174.503 175.510 -0.083 0.000 1.130 1028 N CA 0.037 53.049 53.050 -0.063 0.000 0.861 1028 N CB 1.381 39.835 38.487 -0.055 0.000 1.005 1028 N HN -0.041 nan 8.380 nan 0.000 0.507 1029 V N 1.898 121.768 119.914 -0.073 0.000 2.398 1029 V HA 0.402 4.522 4.120 0.001 0.000 0.286 1029 V C 0.132 176.153 176.094 -0.122 0.000 1.026 1029 V CA -0.689 61.553 62.300 -0.097 0.000 0.868 1029 V CB 2.013 33.782 31.823 -0.091 0.000 0.982 1029 V HN 0.003 nan 8.190 nan 0.000 0.443 1030 L N 5.029 126.169 121.223 -0.138 0.000 2.309 1030 L HA 0.512 4.852 4.340 0.001 0.000 0.282 1030 L C -0.252 176.458 176.870 -0.267 0.000 1.036 1030 L CA -0.437 54.303 54.840 -0.167 0.000 0.806 1030 L CB 1.689 43.677 42.059 -0.117 0.000 1.220 1030 L HN 0.447 nan 8.230 nan 0.000 0.429 1031 L N 2.950 123.965 121.223 -0.347 0.000 2.270 1031 L HA 0.091 4.432 4.340 0.001 0.000 0.286 1031 L C 0.946 177.595 176.870 -0.369 0.000 1.059 1031 L CA 0.111 54.661 54.840 -0.482 0.000 0.839 1031 L CB 1.164 42.797 42.059 -0.710 0.000 1.221 1031 L HN 0.885 nan 8.230 nan 0.000 0.431 1032 D N 3.139 123.372 120.400 -0.279 0.000 2.137 1032 D HA -0.067 4.574 4.640 0.001 0.000 0.202 1032 D C 0.113 176.304 176.300 -0.181 0.000 0.970 1032 D CA 1.018 54.892 54.000 -0.209 0.000 0.837 1032 D CB -0.053 40.657 40.800 -0.149 0.000 0.981 1032 D HN 0.822 nan 8.370 nan 0.000 0.475 1033 N N -2.846 115.758 118.700 -0.161 0.000 2.710 1033 N HA 0.266 5.007 4.740 0.001 0.000 0.257 1033 N C -0.504 174.969 175.510 -0.062 0.000 1.140 1033 N CA 0.061 53.039 53.050 -0.120 0.000 0.953 1033 N CB 1.695 40.152 38.487 -0.050 0.000 1.664 1033 N HN -0.124 nan 8.380 nan 0.000 0.497 1034 D N -0.323 120.074 120.400 -0.006 0.000 4.137 1034 D HA -0.247 4.394 4.640 0.001 0.000 0.214 1034 D C 0.404 176.839 176.300 0.225 0.000 1.236 1034 D CA 1.882 55.948 54.000 0.111 0.000 2.360 1034 D CB -0.330 40.510 40.800 0.066 0.000 1.205 1034 D HN 0.710 nan 8.370 nan 0.000 0.406 1035 R N -0.752 119.856 120.500 0.179 0.000 2.592 1035 R HA 0.444 4.784 4.340 0.001 0.000 0.439 1035 R C -1.068 175.342 176.300 0.184 0.000 0.995 1035 R CA -0.162 56.049 56.100 0.185 0.000 1.141 1035 R CB 0.878 31.237 30.300 0.099 0.000 1.495 1035 R HN 0.154 nan 8.270 nan 0.000 0.579 1036 L N 0.643 121.954 121.223 0.148 0.000 2.580 1036 L HA 0.528 4.869 4.340 0.001 0.000 0.266 1036 L C -1.162 175.644 176.870 -0.107 0.000 0.955 1036 L CA -1.087 53.791 54.840 0.064 0.000 0.886 1036 L CB 1.893 43.967 42.059 0.025 0.000 1.263 1036 L HN -0.041 nan 8.230 nan 0.000 0.406 1037 V N 1.640 121.501 119.914 -0.088 0.000 2.919 1037 V HA 0.788 4.908 4.120 0.001 0.000 0.316 1037 V C -0.674 175.418 176.094 -0.004 0.000 1.077 1037 V CA -0.748 61.426 62.300 -0.210 0.000 0.977 1037 V CB 2.163 33.747 31.823 -0.398 0.000 1.039 1037 V HN 0.704 nan 8.190 nan 0.000 0.441 1038 K N 2.741 123.108 120.400 -0.055 0.000 2.469 1038 K HA 0.606 4.927 4.320 0.001 0.000 0.254 1038 K C -1.289 175.305 176.600 -0.011 0.000 0.939 1038 K CA -0.724 55.576 56.287 0.021 0.000 0.812 1038 K CB 3.009 35.510 32.500 0.003 0.000 1.301 1038 K HN 0.680 nan 8.250 nan 0.000 0.433 1039 I N 1.295 121.885 120.570 0.032 0.000 2.471 1039 I HA 0.085 4.256 4.170 0.001 0.000 0.286 1039 I C 1.156 177.279 176.117 0.010 0.000 1.079 1039 I CA 0.303 61.581 61.300 -0.037 0.000 1.398 1039 I CB 0.894 38.861 38.000 -0.055 0.000 1.403 1039 I HN 0.920 nan 8.210 nan 0.000 0.530 1040 G N 4.098 112.856 108.800 -0.070 0.000 3.377 1040 G HA2 0.143 4.104 3.960 0.001 0.000 0.257 1040 G HA3 0.143 4.104 3.960 0.001 0.000 0.257 1040 G C -0.328 174.579 174.900 0.011 0.000 1.038 1040 G CA 0.054 45.165 45.100 0.018 0.000 0.809 1040 G HN 0.623 nan 8.290 nan 0.000 0.526 1041 D N -1.411 118.868 120.400 -0.202 0.000 2.927 1041 D HA 0.514 5.155 4.640 0.001 0.000 0.219 1041 D C -0.727 175.225 176.300 -0.580 0.000 1.248 1041 D CA -0.627 53.272 54.000 -0.170 0.000 0.861 1041 D CB 1.465 42.228 40.800 -0.062 0.000 1.677 1041 D HN -0.090 nan 8.370 nan 0.000 0.511 1042 F N 1.185 121.111 119.950 -0.040 0.000 2.772 1042 F HA 0.309 4.831 4.527 -0.007 0.000 0.316 1042 F C 2.006 177.695 175.800 -0.185 0.000 1.114 1042 F CA -0.526 57.358 58.000 -0.193 0.000 1.191 1042 F CB 1.103 40.007 39.000 -0.160 0.000 1.065 1042 F HN 0.542 nan 8.300 nan 0.000 0.534 1043 G N 0.710 109.509 108.800 -0.001 0.000 2.517 1043 G HA2 -0.215 3.746 3.960 0.001 0.000 0.222 1043 G HA3 -0.215 3.746 3.960 0.001 0.000 0.222 1043 G C 1.397 176.293 174.900 -0.007 0.000 1.109 1043 G CA 0.947 46.076 45.100 0.048 0.000 0.746 1043 G HN 0.398 nan 8.290 nan 0.000 0.576 1044 L N 0.226 121.386 121.223 -0.106 0.000 2.693 1044 L HA 0.393 4.733 4.340 0.001 0.000 0.235 1044 L C 1.540 178.296 176.870 -0.189 0.000 1.127 1044 L CA -0.419 54.353 54.840 -0.113 0.000 0.914 1044 L CB 0.135 42.144 42.059 -0.083 0.000 1.193 1044 L HN 0.208 nan 8.230 nan 0.000 0.502 1045 A N 1.029 123.733 122.820 -0.194 0.000 2.445 1045 A HA 0.419 4.739 4.320 0.001 0.000 0.242 1045 A C 0.009 177.493 177.584 -0.166 0.000 1.075 1045 A CA 0.317 52.259 52.037 -0.158 0.000 0.777 1045 A CB 0.347 19.324 19.000 -0.039 0.000 1.013 1045 A HN 0.066 nan 8.150 nan 0.000 0.493 1046 K N 0.321 120.635 120.400 -0.143 0.000 2.498 1046 K HA 0.585 4.905 4.320 0.001 0.000 0.254 1046 K C -0.529 176.119 176.600 0.079 0.000 0.933 1046 K CA -0.379 55.780 56.287 -0.213 0.000 0.806 1046 K CB 2.150 34.194 32.500 -0.760 0.000 1.301 1046 K HN 0.872 nan 8.250 nan 0.000 0.432 1047 A N 1.684 124.594 122.820 0.151 0.000 2.425 1047 A HA 0.329 4.649 4.320 0.001 0.000 0.249 1047 A C 0.009 177.562 177.584 -0.052 0.000 1.084 1047 A CA -0.356 51.698 52.037 0.029 0.000 0.781 1047 A CB 0.200 19.194 19.000 -0.011 0.000 1.019 1047 A HN 0.347 nan 8.150 nan 0.000 0.490 1048 V N 4.968 124.849 119.914 -0.056 0.000 2.432 1048 V HA 0.207 4.327 4.120 0.001 0.000 0.271 1048 V C -1.978 174.098 176.094 -0.030 0.000 1.046 1048 V CA -1.192 61.095 62.300 -0.021 0.000 0.945 1048 V CB 0.677 32.467 31.823 -0.055 0.000 0.992 1048 V HN 0.801 nan 8.190 nan 0.000 0.471 1049 P HA 0.110 nan 4.420 nan 0.000 0.258 1049 P C 1.039 178.237 177.300 -0.170 0.000 1.172 1049 P CA 0.835 63.880 63.100 -0.092 0.000 0.762 1049 P CB 0.409 32.043 31.700 -0.110 0.000 0.764 1050 E N 2.938 123.022 120.200 -0.194 0.000 2.284 1050 E HA -0.144 4.206 4.350 0.001 0.000 0.200 1050 E C 1.666 178.162 176.600 -0.173 0.000 1.008 1050 E CA 1.652 57.927 56.400 -0.207 0.000 0.829 1050 E CB -0.958 28.627 29.700 -0.192 0.000 0.744 1050 E HN 0.653 nan 8.360 nan 0.000 0.491 1051 G N -0.458 108.203 108.800 -0.231 0.000 4.098 1051 G HA2 0.431 4.391 3.960 0.001 0.000 0.300 1051 G HA3 0.431 4.391 3.960 0.001 0.000 0.300 1051 G C -0.311 174.581 174.900 -0.013 0.000 1.187 1051 G CA -0.214 44.792 45.100 -0.155 0.000 0.964 1051 G HN 0.340 nan 8.290 nan 0.000 0.559 1052 H N -1.456 117.598 119.070 -0.026 0.000 2.985 1052 H HA 0.716 5.271 4.556 -0.001 0.000 0.360 1052 H C 0.116 175.442 175.328 -0.004 0.000 1.221 1052 H CA -0.269 55.764 56.048 -0.025 0.000 1.121 1052 H CB 1.210 30.942 29.762 -0.050 0.000 1.854 1052 H HN 0.288 nan 8.280 nan 0.000 0.551 1056 R N 4.012 124.062 120.500 -0.749 0.000 2.234 1056 R HA 0.718 5.058 4.340 0.001 0.000 0.324 1056 R C -0.871 175.027 176.300 -0.670 0.000 1.054 1056 R CA 0.208 55.985 56.100 -0.538 0.000 0.912 1056 R CB 0.706 30.779 30.300 -0.378 0.000 1.030 1056 R HN 0.895 nan 8.270 nan 0.000 0.455 1062 D N -0.626 119.818 120.400 0.073 0.000 2.340 1062 D HA 0.345 4.985 4.640 0.001 0.000 0.217 1062 D C 1.098 177.407 176.300 0.015 0.000 1.081 1062 D CA 0.514 54.546 54.000 0.053 0.000 0.842 1062 D CB 0.191 41.043 40.800 0.087 0.000 0.934 1062 D HN 0.507 nan 8.370 nan 0.000 0.511 1063 S N 2.437 118.141 115.700 0.007 0.000 2.533 1063 S HA 0.209 4.679 4.470 0.001 0.000 0.282 1063 S C -2.050 172.413 174.600 -0.227 0.000 1.304 1063 S CA -0.852 57.306 58.200 -0.070 0.000 1.063 1063 S CB 1.200 64.415 63.200 0.024 0.000 0.881 1063 S HN 0.382 nan 8.310 nan 0.000 0.493 1064 P HA 0.095 nan 4.420 nan 0.000 0.237 1064 P C 1.063 178.134 177.300 -0.381 0.000 1.788 1064 P CA -0.273 62.686 63.100 -0.234 0.000 1.061 1064 P CB -0.275 31.285 31.700 -0.233 0.000 1.967 1065 V N -1.558 118.110 119.914 -0.409 0.000 2.490 1065 V HA -0.209 3.912 4.120 0.001 0.000 0.250 1065 V C 1.743 177.664 176.094 -0.288 0.000 1.061 1065 V CA 1.240 63.264 62.300 -0.461 0.000 1.064 1065 V CB -1.954 29.575 31.823 -0.489 0.000 0.670 1065 V HN 0.098 nan 8.190 nan 0.000 0.461 1066 F N -1.228 118.804 119.950 0.135 0.000 2.722 1066 F HA 0.107 4.635 4.527 0.002 0.000 0.298 1066 F C 1.952 177.789 175.800 0.063 0.000 1.175 1066 F CA 0.692 58.726 58.000 0.056 0.000 1.462 1066 F CB -0.262 38.778 39.000 0.067 0.000 1.111 1066 F HN 0.242 nan 8.300 nan 0.000 0.592 1067 W N -1.677 119.788 121.300 0.275 0.000 3.005 1067 W HA 0.147 4.810 4.660 0.006 0.000 0.374 1067 W C -0.299 176.592 176.519 0.619 0.000 1.076 1067 W CA -0.200 57.416 57.345 0.452 0.000 1.794 1067 W CB 0.211 29.907 29.460 0.394 0.000 1.113 1067 W HN -0.187 nan 8.180 nan 0.000 0.584 1068 Y N 1.003 121.465 120.300 0.270 0.000 2.361 1068 Y HA 0.519 5.067 4.550 -0.004 0.000 0.332 1068 Y C 0.735 176.176 175.900 -0.764 0.000 1.101 1068 Y CA -2.003 56.057 58.100 -0.066 0.000 1.137 1068 Y CB 0.604 39.044 38.460 -0.032 0.000 1.207 1068 Y HN -0.234 nan 8.280 nan 0.000 0.463 1069 A N 5.495 127.699 122.820 -1.027 0.000 2.406 1069 A HA 0.282 4.602 4.320 0.001 0.000 0.243 1069 A C -1.562 175.483 177.584 -0.898 0.000 1.082 1069 A CA -1.075 49.985 52.037 -1.628 0.000 0.786 1069 A CB -0.165 18.260 19.000 -0.958 0.000 1.029 1069 A HN 0.604 nan 8.150 nan 0.000 0.495 1070 P HA -0.246 nan 4.420 nan 0.000 0.216 1070 P C 1.378 178.468 177.300 -0.351 0.000 1.154 1070 P CA 1.802 64.628 63.100 -0.456 0.000 0.865 1070 P CB 0.045 31.541 31.700 -0.340 0.000 0.789 1071 E N -0.620 119.384 120.200 -0.327 0.000 2.204 1071 E HA -0.176 4.175 4.350 0.001 0.000 0.195 1071 E C 1.563 178.028 176.600 -0.224 0.000 0.990 1071 E CA 1.409 57.680 56.400 -0.216 0.000 0.821 1071 E CB -1.450 28.174 29.700 -0.126 0.000 0.750 1071 E HN 0.255 nan 8.360 nan 0.000 0.477 1072 C N 0.778 119.895 119.300 -0.305 0.000 2.475 1072 C HA 0.140 4.600 4.460 0.001 0.000 0.279 1072 C C 2.751 177.566 174.990 -0.291 0.000 1.322 1072 C CA 0.090 58.944 59.018 -0.274 0.000 1.734 1072 C CB -0.907 26.579 27.740 -0.424 0.000 2.005 1072 C HN 0.355 nan 8.230 nan 0.000 0.495 1073 L N 0.402 121.438 121.223 -0.312 0.000 2.395 1073 L HA -0.002 4.338 4.340 0.001 0.000 0.218 1073 L C 2.428 178.972 176.870 -0.544 0.000 1.130 1073 L CA 1.233 55.861 54.840 -0.355 0.000 0.826 1073 L CB -0.358 41.543 42.059 -0.263 0.000 0.941 1073 L HN 0.397 nan 8.230 nan 0.000 0.451 1074 K N -0.034 120.077 120.400 -0.481 0.000 2.354 1074 K HA 0.065 4.385 4.320 0.001 0.000 0.210 1074 K C 1.501 177.918 176.600 -0.306 0.000 1.184 1074 K CA 0.118 56.188 56.287 -0.361 0.000 0.880 1074 K CB 0.422 32.791 32.500 -0.218 0.000 1.328 1074 K HN 0.024 nan 8.250 nan 0.000 0.466 1075 E N -0.244 119.831 120.200 -0.208 0.000 2.478 1075 E HA -0.004 4.346 4.350 0.001 0.000 0.194 1075 E C -0.781 175.843 176.600 0.041 0.000 1.045 1075 E CA 0.080 56.448 56.400 -0.053 0.000 0.868 1075 E CB 0.118 29.801 29.700 -0.028 0.000 0.885 1075 E HN 0.291 nan 8.360 nan 0.000 0.505 1076 Y N -0.148 120.125 120.300 -0.047 0.000 4.236 1076 Y HA -0.337 4.213 4.550 0.001 0.000 0.220 1076 Y C 0.031 175.895 175.900 -0.061 0.000 1.115 1076 Y CA 0.653 58.731 58.100 -0.037 0.000 1.811 1076 Y CB -1.700 36.736 38.460 -0.040 0.000 1.581 1076 Y HN -0.031 nan 8.280 nan 0.000 0.643 1077 K N 0.191 120.595 120.400 0.006 0.000 2.138 1077 K HA 0.587 4.907 4.320 0.001 0.000 0.263 1077 K C -0.960 175.603 176.600 -0.062 0.000 0.965 1077 K CA -0.848 55.386 56.287 -0.088 0.000 0.868 1077 K CB 1.363 33.755 32.500 -0.181 0.000 1.083 1077 K HN 0.056 nan 8.250 nan 0.000 0.443 1078 F N 3.156 122.976 119.950 -0.217 0.000 2.500 1078 F HA 0.317 4.850 4.527 0.010 0.000 0.349 1078 F C -0.969 174.705 175.800 -0.210 0.000 1.127 1078 F CA -0.587 57.334 58.000 -0.131 0.000 0.998 1078 F CB 0.642 39.619 39.000 -0.038 0.000 1.237 1078 F HN 0.478 nan 8.300 nan 0.000 0.439 1079 Y N 3.399 123.567 120.300 -0.220 0.000 2.418 1079 Y HA 0.170 4.722 4.550 0.003 0.000 0.327 1079 Y C 0.680 176.519 175.900 -0.101 0.000 1.309 1079 Y CA -0.348 57.661 58.100 -0.151 0.000 1.423 1079 Y CB 0.432 38.819 38.460 -0.122 0.000 1.423 1079 Y HN 0.525 nan 8.280 nan 0.000 0.532 1080 Y N 0.032 120.456 120.300 0.206 0.000 2.200 1080 Y HA -0.193 4.358 4.550 0.002 0.000 0.290 1080 Y C 2.304 178.328 175.900 0.206 0.000 1.137 1080 Y CA 1.377 59.517 58.100 0.067 0.000 1.163 1080 Y CB -0.990 37.404 38.460 -0.111 0.000 0.988 1080 Y HN 0.697 nan 8.280 nan 0.000 0.518 1081 A N -0.687 122.300 122.820 0.278 0.000 2.024 1081 A HA -0.201 4.120 4.320 0.001 0.000 0.220 1081 A C 2.399 180.053 177.584 0.117 0.000 1.164 1081 A CA 1.974 54.095 52.037 0.140 0.000 0.643 1081 A CB -0.912 18.103 19.000 0.025 0.000 0.806 1081 A HN 0.410 nan 8.150 nan 0.000 0.451 1082 S N 0.025 115.710 115.700 -0.025 0.000 2.402 1082 S HA -0.127 4.343 4.470 0.001 0.000 0.229 1082 S C 1.492 176.122 174.600 0.051 0.000 1.021 1082 S CA 1.215 59.230 58.200 -0.308 0.000 0.974 1082 S CB -0.326 62.089 63.200 -1.309 0.000 0.800 1082 S HN 0.595 nan 8.310 nan 0.000 0.484 1083 D N 1.018 121.663 120.400 0.408 0.000 2.219 1083 D HA -0.019 4.622 4.640 0.001 0.000 0.205 1083 D C 1.917 178.634 176.300 0.695 0.000 0.970 1083 D CA 0.545 55.008 54.000 0.771 0.000 0.851 1083 D CB -0.147 41.294 40.800 1.067 0.000 0.943 1083 D HN 0.212 nan 8.370 nan 0.000 0.488 1084 V N 0.716 120.836 119.914 0.344 0.000 2.379 1084 V HA -0.170 3.951 4.120 0.001 0.000 0.245 1084 V C 2.223 178.550 176.094 0.389 0.000 1.044 1084 V CA 1.014 63.345 62.300 0.052 0.000 1.036 1084 V CB -0.447 31.227 31.823 -0.248 0.000 0.664 1084 V HN 0.371 nan 8.190 nan 0.000 0.453 1085 W N 1.487 122.945 121.300 0.263 0.000 2.302 1085 W HA -0.277 4.384 4.660 0.001 0.000 0.320 1085 W C 2.544 179.379 176.519 0.526 0.000 1.241 1085 W CA 2.535 60.118 57.345 0.398 0.000 1.264 1085 W CB -0.694 28.930 29.460 0.273 0.000 1.154 1085 W HN 0.342 nan 8.180 nan 0.000 0.483 1086 S N 0.579 116.813 115.700 0.891 0.000 2.383 1086 S HA -0.256 4.214 4.470 0.001 0.000 0.229 1086 S C 1.528 176.553 174.600 0.708 0.000 1.030 1086 S CA 1.680 60.398 58.200 0.863 0.000 1.002 1086 S CB -1.102 62.598 63.200 0.833 0.000 0.829 1086 S HN 0.376 nan 8.310 nan 0.000 0.467 1087 F N 2.688 122.951 119.950 0.522 0.000 2.171 1087 F HA 0.012 4.539 4.527 -0.001 0.000 0.300 1087 F C 2.192 178.170 175.800 0.297 0.000 1.090 1087 F CA 1.175 59.425 58.000 0.417 0.000 1.293 1087 F CB -0.941 38.368 39.000 0.516 0.000 1.013 1087 F HN 0.189 nan 8.300 nan 0.000 0.486 1088 G N 0.174 109.034 108.800 0.099 0.000 2.418 1088 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 1088 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 1088 G C 1.687 176.695 174.900 0.180 0.000 1.158 1088 G CA 1.239 46.222 45.100 -0.195 0.000 0.771 1088 G HN 0.348 nan 8.290 nan 0.000 0.545 1089 V N 0.979 121.191 119.914 0.497 0.000 2.358 1089 V HA -0.154 3.966 4.120 0.001 0.000 0.246 1089 V C 3.115 179.430 176.094 0.369 0.000 1.047 1089 V CA 2.241 64.789 62.300 0.414 0.000 1.035 1089 V CB -0.973 30.957 31.823 0.177 0.000 0.658 1089 V HN 0.369 nan 8.190 nan 0.000 0.452 1090 T N 0.778 115.543 114.554 0.352 0.000 2.788 1090 T HA -0.176 4.175 4.350 0.001 0.000 0.268 1090 T C 1.909 176.639 174.700 0.050 0.000 1.044 1090 T CA 1.714 63.977 62.100 0.271 0.000 1.139 1090 T CB -0.342 68.670 68.868 0.240 0.000 0.867 1090 T HN 0.299 nan 8.240 nan 0.000 0.454 1091 L N 0.624 121.726 121.223 -0.202 0.000 2.046 1091 L HA -0.035 4.305 4.340 0.001 0.000 0.208 1091 L C 2.116 178.954 176.870 -0.053 0.000 1.077 1091 L CA 1.654 56.336 54.840 -0.263 0.000 0.747 1091 L CB -1.046 40.680 42.059 -0.555 0.000 0.896 1091 L HN 0.347 nan 8.230 nan 0.000 0.432 1092 Y N 0.596 120.872 120.300 -0.039 0.000 2.165 1092 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 1092 Y C 2.365 178.282 175.900 0.029 0.000 1.155 1092 Y CA 2.211 60.339 58.100 0.047 0.000 1.164 1092 Y CB -0.209 38.370 38.460 0.198 0.000 0.978 1092 Y HN 0.393 nan 8.280 nan 0.000 0.513 1093 E N -0.287 119.962 120.200 0.080 0.000 2.085 1093 E HA -0.229 4.121 4.350 0.001 0.000 0.194 1093 E C 1.997 178.554 176.600 -0.072 0.000 0.994 1093 E CA 1.431 57.846 56.400 0.025 0.000 0.801 1093 E CB -0.261 29.575 29.700 0.227 0.000 0.743 1093 E HN 0.363 nan 8.360 nan 0.000 0.453 1094 L N 0.445 121.634 121.223 -0.058 0.000 1.994 1094 L HA -0.190 4.150 4.340 0.001 0.000 0.208 1094 L C 2.176 178.902 176.870 -0.241 0.000 1.071 1094 L CA 1.332 56.110 54.840 -0.102 0.000 0.745 1094 L CB -0.744 41.285 42.059 -0.050 0.000 0.892 1094 L HN 0.192 nan 8.230 nan 0.000 0.431 1095 L N -0.462 120.626 121.223 -0.226 0.000 2.353 1095 L HA -0.109 4.231 4.340 0.001 0.000 0.220 1095 L C 2.072 178.812 176.870 -0.216 0.000 1.133 1095 L CA 1.838 56.538 54.840 -0.233 0.000 0.798 1095 L CB -1.890 40.061 42.059 -0.179 0.000 0.922 1095 L HN 0.530 nan 8.230 nan 0.000 0.445 1096 T N -5.284 109.100 114.554 -0.282 0.000 3.163 1096 T HA 0.045 4.395 4.350 0.001 0.000 0.252 1096 T C 0.756 175.466 174.700 0.017 0.000 1.056 1096 T CA -0.380 61.608 62.100 -0.187 0.000 0.947 1096 T CB -0.621 68.015 68.868 -0.387 0.000 1.016 1096 T HN 0.405 nan 8.240 nan 0.000 0.554 1097 H N -0.287 118.738 119.070 -0.076 0.000 2.636 1097 H HA -0.192 4.364 4.556 0.001 0.000 0.312 1097 H C 0.646 175.978 175.328 0.007 0.000 1.106 1097 H CA 0.539 56.581 56.048 -0.010 0.000 1.139 1097 H CB -2.297 27.463 29.762 -0.003 0.000 1.423 1097 H HN 0.646 nan 8.280 nan 0.000 0.407 1098 C N 0.243 119.582 119.300 0.064 0.000 4.268 1098 C HA -0.212 4.248 4.460 0.001 0.000 0.299 1098 C C 1.041 176.074 174.990 0.071 0.000 1.429 1098 C CA 0.939 60.004 59.018 0.079 0.000 2.018 1098 C CB -1.976 25.833 27.740 0.114 0.000 1.277 1098 C HN 0.771 nan 8.230 nan 0.000 0.767 1099 D N 0.288 120.713 120.400 0.042 0.000 2.417 1099 D HA 0.232 4.873 4.640 0.001 0.000 0.250 1099 D C 1.092 177.407 176.300 0.026 0.000 1.166 1099 D CA 1.046 55.061 54.000 0.025 0.000 0.881 1099 D CB 1.121 41.920 40.800 -0.000 0.000 1.164 1099 D HN 0.311 nan 8.370 nan 0.000 0.467 1100 S N 2.436 118.155 115.700 0.030 0.000 2.383 1100 S HA -0.196 4.274 4.470 0.001 0.000 0.229 1100 S C 1.905 176.515 174.600 0.017 0.000 1.030 1100 S CA 1.693 59.915 58.200 0.036 0.000 1.002 1100 S CB -0.275 62.945 63.200 0.033 0.000 0.829 1100 S HN 0.624 nan 8.310 nan 0.000 0.467 1101 S N -0.114 115.587 115.700 0.002 0.000 2.474 1101 S HA 0.038 4.508 4.470 0.001 0.000 0.235 1101 S C 1.571 176.161 174.600 -0.017 0.000 0.997 1101 S CA 0.582 58.775 58.200 -0.012 0.000 0.949 1101 S CB -0.323 62.867 63.200 -0.016 0.000 0.766 1101 S HN 0.641 nan 8.310 nan 0.000 0.517 1102 Q N 1.629 121.425 119.800 -0.006 0.000 2.247 1102 Q HA 0.233 4.574 4.340 0.001 0.000 0.211 1102 Q C 0.308 176.346 176.000 0.062 0.000 0.861 1102 Q CA -0.108 55.700 55.803 0.010 0.000 0.949 1102 Q CB 0.706 29.430 28.738 -0.023 0.000 1.115 1102 Q HN 0.736 nan 8.270 nan 0.000 0.507 1103 S N 0.005 115.726 115.700 0.035 0.000 2.576 1103 S HA 0.092 4.562 4.470 0.001 0.000 0.272 1103 S C -1.942 172.605 174.600 -0.089 0.000 1.352 1103 S CA -1.090 57.142 58.200 0.053 0.000 1.021 1103 S CB 0.686 63.931 63.200 0.075 0.000 0.887 1103 S HN -0.093 nan 8.310 nan 0.000 0.542 1104 P HA -0.016 nan 4.420 nan 0.000 0.215 1104 P C -1.528 175.493 177.300 -0.464 0.000 1.157 1104 P CA 1.336 64.144 63.100 -0.486 0.000 0.868 1104 P CB -1.283 30.018 31.700 -0.665 0.000 0.788 1105 P HA -0.130 nan 4.420 nan 0.000 0.215 1105 P C 1.579 178.541 177.300 -0.563 0.000 1.153 1105 P CA 1.911 64.466 63.100 -0.908 0.000 0.853 1105 P CB -0.790 30.705 31.700 -0.342 0.000 0.788 1106 T N 0.019 114.401 114.554 -0.286 0.000 2.674 1106 T HA -0.131 4.219 4.350 0.001 0.000 0.265 1106 T C 1.754 176.332 174.700 -0.204 0.000 1.039 1106 T CA 1.374 63.363 62.100 -0.184 0.000 1.150 1106 T CB -0.516 68.292 68.868 -0.099 0.000 0.864 1106 T HN 0.047 nan 8.240 nan 0.000 0.427 1107 K N 0.738 120.979 120.400 -0.265 0.000 2.026 1107 K HA 0.045 4.365 4.320 0.001 0.000 0.208 1107 K C 2.039 178.470 176.600 -0.282 0.000 1.048 1107 K CA 1.358 57.465 56.287 -0.300 0.000 0.929 1107 K CB -0.913 31.327 32.500 -0.435 0.000 0.713 1107 K HN 0.444 nan 8.250 nan 0.000 0.439 1108 F N 0.983 120.768 119.950 -0.276 0.000 2.216 1108 F HA -0.130 4.397 4.527 0.001 0.000 0.300 1108 F C 2.223 177.934 175.800 -0.149 0.000 1.085 1108 F CA 0.483 58.359 58.000 -0.205 0.000 1.326 1108 F CB -0.159 38.734 39.000 -0.178 0.000 1.027 1108 F HN -0.080 nan 8.300 nan 0.000 0.497 1109 L N -0.439 120.745 121.223 -0.064 0.000 2.240 1109 L HA -0.127 4.213 4.340 0.001 0.000 0.211 1109 L C 2.089 178.958 176.870 -0.002 0.000 1.106 1109 L CA 0.940 55.771 54.840 -0.015 0.000 0.793 1109 L CB -0.469 41.552 42.059 -0.064 0.000 0.927 1109 L HN 0.126 nan 8.230 nan 0.000 0.446 1110 E N 0.234 120.414 120.200 -0.033 0.000 2.110 1110 E HA -0.211 4.139 4.350 0.001 0.000 0.193 1110 E C 2.261 178.862 176.600 0.002 0.000 0.988 1110 E CA 1.077 57.464 56.400 -0.022 0.000 0.804 1110 E CB -0.008 29.664 29.700 -0.047 0.000 0.745 1110 E HN 0.470 nan 8.360 nan 0.000 0.458 1111 L N 0.189 121.425 121.223 0.022 0.000 2.131 1111 L HA -0.060 4.280 4.340 0.001 0.000 0.206 1111 L C 2.307 179.211 176.870 0.057 0.000 1.087 1111 L CA 0.648 55.514 54.840 0.045 0.000 0.767 1111 L CB -0.087 42.020 42.059 0.079 0.000 0.917 1111 L HN 0.148 nan 8.230 nan 0.000 0.441 1112 I N -0.657 119.958 120.570 0.076 0.000 2.480 1112 I HA 0.033 4.203 4.170 0.001 0.000 0.251 1112 I C 1.151 177.299 176.117 0.053 0.000 1.124 1112 I CA 0.549 61.892 61.300 0.073 0.000 1.444 1112 I CB -0.332 37.733 38.000 0.109 0.000 1.098 1112 I HN 0.360 nan 8.210 nan 0.000 0.428 1113 G N 1.572 110.399 108.800 0.046 0.000 2.755 1113 G HA2 -0.244 3.717 3.960 0.001 0.000 0.686 1113 G HA3 -0.244 3.717 3.960 0.001 0.000 0.686 1113 G C 0.164 175.090 174.900 0.043 0.000 1.427 1113 G CA -0.041 45.080 45.100 0.035 0.000 0.873 1113 G HN 0.532 nan 8.290 nan 0.000 0.580 1114 I N -1.626 118.966 120.570 0.036 0.000 3.941 1114 I HA 0.604 4.775 4.170 0.001 0.000 0.335 1114 I C 1.885 178.022 176.117 0.034 0.000 1.402 1114 I CA 0.817 62.142 61.300 0.042 0.000 1.112 1114 I CB 0.212 38.235 38.000 0.039 0.000 1.043 1114 I HN 0.827 nan 8.210 nan 0.000 0.395 1115 A N 1.033 123.870 122.820 0.029 0.000 2.067 1115 A HA 0.028 4.349 4.320 0.001 0.000 0.219 1115 A C 1.351 178.950 177.584 0.024 0.000 1.158 1115 A CA 1.047 53.098 52.037 0.023 0.000 0.661 1115 A CB -0.159 18.852 19.000 0.019 0.000 0.801 1115 A HN 0.673 nan 8.150 nan 0.000 0.452 1116 Q N -0.889 118.928 119.800 0.028 0.000 3.244 1116 Q HA 0.271 4.611 4.340 0.001 0.000 0.249 1116 Q C 0.903 176.923 176.000 0.033 0.000 0.951 1116 Q CA 0.179 55.998 55.803 0.027 0.000 0.740 1116 Q CB 1.057 29.808 28.738 0.022 0.000 1.334 1116 Q HN 0.417 nan 8.270 nan 0.000 0.448 1117 G N 1.640 110.462 108.800 0.037 0.000 2.469 1117 G HA2 -0.350 3.610 3.960 0.001 0.000 0.220 1117 G HA3 -0.350 3.610 3.960 0.001 0.000 0.220 1117 G C 1.201 176.122 174.900 0.035 0.000 1.136 1117 G CA 1.003 46.129 45.100 0.044 0.000 0.759 1117 G HN 0.559 nan 8.290 nan 0.000 0.562 1118 Q N -0.451 119.365 119.800 0.027 0.000 2.217 1118 Q HA -0.092 4.249 4.340 0.001 0.000 0.209 1118 Q C 1.817 177.829 176.000 0.019 0.000 0.988 1118 Q CA 1.290 57.106 55.803 0.022 0.000 0.878 1118 Q CB -0.174 28.575 28.738 0.019 0.000 0.909 1118 Q HN 0.518 nan 8.270 nan 0.000 0.424 1119 M N 0.329 119.941 119.600 0.020 0.000 2.685 1119 M HA 0.119 4.599 4.480 0.001 0.000 0.355 1119 M C 0.731 177.038 176.300 0.013 0.000 1.197 1119 M CA -0.156 55.152 55.300 0.013 0.000 0.947 1119 M CB 0.916 33.523 32.600 0.012 0.000 1.346 1119 M HN 0.069 nan 8.290 nan 0.000 0.516 1120 T N -0.034 114.533 114.554 0.021 0.000 2.652 1120 T HA -0.134 4.216 4.350 0.001 0.000 0.267 1120 T C 1.808 176.495 174.700 -0.021 0.000 1.039 1120 T CA 1.470 63.588 62.100 0.031 0.000 1.153 1120 T CB -0.090 68.812 68.868 0.056 0.000 0.863 1120 T HN 0.219 nan 8.240 nan 0.000 0.428 1121 V N 1.687 121.567 119.914 -0.057 0.000 2.270 1121 V HA -0.078 4.042 4.120 0.001 0.000 0.245 1121 V C 2.544 178.582 176.094 -0.093 0.000 1.043 1121 V CA 1.055 63.291 62.300 -0.107 0.000 1.014 1121 V CB -0.711 31.056 31.823 -0.094 0.000 0.645 1121 V HN 0.363 nan 8.190 nan 0.000 0.447 1122 L N 0.081 121.271 121.223 -0.057 0.000 2.051 1122 L HA -0.246 4.094 4.340 0.001 0.000 0.214 1122 L C 2.597 179.439 176.870 -0.047 0.000 1.076 1122 L CA 2.274 57.085 54.840 -0.048 0.000 0.758 1122 L CB -0.890 41.156 42.059 -0.023 0.000 0.890 1122 L HN 0.315 nan 8.230 nan 0.000 0.433 1123 R N -1.066 119.416 120.500 -0.030 0.000 2.119 1123 R HA -0.133 4.208 4.340 0.001 0.000 0.222 1123 R C 2.091 178.374 176.300 -0.029 0.000 1.088 1123 R CA 0.785 56.876 56.100 -0.016 0.000 0.984 1123 R CB -0.218 30.088 30.300 0.010 0.000 0.884 1123 R HN 0.286 nan 8.270 nan 0.000 0.447 1124 L N 0.053 121.242 121.223 -0.058 0.000 2.056 1124 L HA -0.090 4.251 4.340 0.001 0.000 0.207 1124 L C 1.649 178.424 176.870 -0.158 0.000 1.078 1124 L CA 2.013 56.778 54.840 -0.126 0.000 0.749 1124 L CB -0.757 41.188 42.059 -0.190 0.000 0.901 1124 L HN 0.100 nan 8.230 nan 0.000 0.433 1125 T N -0.499 113.968 114.554 -0.145 0.000 2.788 1125 T HA -0.162 4.188 4.350 0.001 0.000 0.268 1125 T C 1.712 176.354 174.700 -0.096 0.000 1.044 1125 T CA 1.781 63.793 62.100 -0.147 0.000 1.139 1125 T CB -0.171 68.610 68.868 -0.146 0.000 0.867 1125 T HN 0.469 nan 8.240 nan 0.000 0.454 1126 E N 0.701 120.862 120.200 -0.065 0.000 2.072 1126 E HA -0.056 4.294 4.350 0.001 0.000 0.190 1126 E C 2.199 178.788 176.600 -0.018 0.000 0.982 1126 E CA 0.854 57.233 56.400 -0.036 0.000 0.803 1126 E CB -0.231 29.455 29.700 -0.023 0.000 0.755 1126 E HN 0.447 nan 8.360 nan 0.000 0.453 1127 L N -0.367 120.847 121.223 -0.014 0.000 2.056 1127 L HA -0.113 4.228 4.340 0.001 0.000 0.207 1127 L C 1.957 178.843 176.870 0.026 0.000 1.078 1127 L CA 1.631 56.481 54.840 0.016 0.000 0.749 1127 L CB -0.722 41.361 42.059 0.040 0.000 0.901 1127 L HN 0.036 nan 8.230 nan 0.000 0.433 1128 L N -0.267 120.953 121.223 -0.005 0.000 2.017 1128 L HA -0.144 4.196 4.340 0.001 0.000 0.208 1128 L C 2.761 179.659 176.870 0.047 0.000 1.073 1128 L CA 1.655 56.517 54.840 0.037 0.000 0.745 1128 L CB -0.629 41.423 42.059 -0.012 0.000 0.894 1128 L HN 0.378 nan 8.230 nan 0.000 0.432 1129 E N -0.230 119.970 120.200 -0.001 0.000 2.204 1129 E HA -0.184 4.167 4.350 0.001 0.000 0.195 1129 E C 2.165 178.777 176.600 0.019 0.000 0.990 1129 E CA 0.557 56.958 56.400 0.000 0.000 0.821 1129 E CB -0.018 29.664 29.700 -0.031 0.000 0.750 1129 E HN 0.369 nan 8.360 nan 0.000 0.477 1130 R N -0.418 120.096 120.500 0.022 0.000 2.293 1130 R HA -0.072 4.268 4.340 0.001 0.000 0.219 1130 R C 1.366 177.696 176.300 0.049 0.000 1.091 1130 R CA 0.744 56.863 56.100 0.032 0.000 1.004 1130 R CB -0.004 30.314 30.300 0.029 0.000 0.865 1130 R HN 0.332 nan 8.270 nan 0.000 0.469 1131 G N 1.037 109.877 108.800 0.066 0.000 2.175 1131 G HA2 -0.285 3.675 3.960 0.001 0.000 0.244 1131 G HA3 -0.285 3.675 3.960 0.001 0.000 0.244 1131 G C -0.215 174.739 174.900 0.091 0.000 0.982 1131 G CA -0.091 45.060 45.100 0.085 0.000 0.641 1131 G HN 0.393 nan 8.290 nan 0.000 0.527 1132 E N 0.805 121.055 120.200 0.082 0.000 2.384 1132 E HA 0.492 4.843 4.350 0.001 0.000 0.266 1132 E C 0.738 177.393 176.600 0.092 0.000 1.012 1132 E CA 0.135 56.586 56.400 0.085 0.000 0.901 1132 E CB 0.491 30.239 29.700 0.080 0.000 0.967 1132 E HN 0.214 nan 8.360 nan 0.000 0.435 1133 R N 1.755 122.293 120.500 0.063 0.000 2.888 1133 R HA 0.429 4.769 4.340 0.001 0.000 0.264 1133 R C -0.579 175.636 176.300 -0.141 0.000 1.045 1133 R CA -1.087 54.992 56.100 -0.035 0.000 0.962 1133 R CB 0.709 31.060 30.300 0.086 0.000 1.210 1133 R HN 0.440 nan 8.270 nan 0.000 0.479 1134 L N 3.919 124.870 121.223 -0.454 0.000 2.453 1134 L HA 0.158 4.499 4.340 0.001 0.000 0.272 1134 L C -1.513 175.318 176.870 -0.066 0.000 1.182 1134 L CA -1.069 53.435 54.840 -0.560 0.000 0.858 1134 L CB 0.245 41.622 42.059 -1.136 0.000 1.120 1134 L HN 0.274 nan 8.230 nan 0.000 0.474 1135 P HA 0.081 nan 4.420 nan 0.000 0.275 1135 P C -0.802 176.469 177.300 -0.048 0.000 1.266 1135 P CA -0.677 62.428 63.100 0.008 0.000 0.793 1135 P CB 0.570 32.250 31.700 -0.032 0.000 1.074 1136 R N 0.941 121.192 120.500 -0.416 0.000 2.370 1136 R HA 0.236 4.576 4.340 0.001 0.000 0.309 1136 R C -1.875 174.298 176.300 -0.211 0.000 1.059 1136 R CA -1.282 54.429 56.100 -0.648 0.000 0.981 1136 R CB -0.440 29.409 30.300 -0.751 0.000 0.972 1136 R HN 0.386 nan 8.270 nan 0.000 0.437 1137 P HA 0.082 nan 4.420 nan 0.000 0.271 1137 P C -0.820 176.409 177.300 -0.118 0.000 1.216 1137 P CA 0.052 63.082 63.100 -0.117 0.000 0.776 1137 P CB 0.472 32.064 31.700 -0.181 0.000 0.881 1138 D N 2.299 122.645 120.400 -0.091 0.000 2.648 1138 D HA -0.087 4.553 4.640 0.001 0.000 0.229 1138 D C 0.708 176.969 176.300 -0.065 0.000 1.119 1138 D CA 0.404 54.361 54.000 -0.072 0.000 0.850 1138 D CB -0.667 40.101 40.800 -0.054 0.000 1.169 1138 D HN 0.496 nan 8.370 nan 0.000 0.489 1139 K N -0.779 119.585 120.400 -0.060 0.000 3.020 1139 K HA -0.175 4.146 4.320 0.001 0.000 0.266 1139 K C 0.452 177.010 176.600 -0.070 0.000 1.067 1139 K CA 0.804 57.062 56.287 -0.049 0.000 0.780 1139 K CB -2.676 29.807 32.500 -0.028 0.000 1.220 1139 K HN 0.765 nan 8.250 nan 0.000 0.483 1140 C N 1.646 120.890 119.300 -0.094 0.000 2.482 1140 C HA 0.304 4.764 4.460 0.001 0.000 0.378 1140 C C -1.841 173.089 174.990 -0.100 0.000 1.284 1140 C CA -2.266 56.686 59.018 -0.111 0.000 1.826 1140 C CB -0.379 27.296 27.740 -0.108 0.000 2.473 1140 C HN 0.273 nan 8.230 nan 0.000 0.562 1141 P HA 0.104 nan 4.420 nan 0.000 0.264 1141 P C 0.448 177.704 177.300 -0.073 0.000 1.183 1141 P CA 0.554 63.621 63.100 -0.056 0.000 0.763 1141 P CB 0.508 32.171 31.700 -0.061 0.000 0.807 1142 A N 4.517 127.290 122.820 -0.078 0.000 1.892 1142 A HA -0.251 4.069 4.320 0.001 0.000 0.218 1142 A C 1.884 179.195 177.584 -0.454 0.000 1.188 1142 A CA 1.916 53.827 52.037 -0.211 0.000 0.631 1142 A CB -1.021 17.905 19.000 -0.123 0.000 0.822 1142 A HN 0.695 nan 8.150 nan 0.000 0.447 1143 E N 0.068 120.165 120.200 -0.173 0.000 2.204 1143 E HA -0.098 4.252 4.350 0.001 0.000 0.194 1143 E C 1.793 178.382 176.600 -0.019 0.000 0.989 1143 E CA 1.531 57.916 56.400 -0.024 0.000 0.824 1143 E CB -0.674 29.101 29.700 0.124 0.000 0.756 1143 E HN 0.381 nan 8.360 nan 0.000 0.477 1144 V N 0.519 120.403 119.914 -0.051 0.000 2.488 1144 V HA -0.195 3.925 4.120 0.001 0.000 0.246 1144 V C 2.204 178.267 176.094 -0.051 0.000 1.046 1144 V CA 1.549 63.820 62.300 -0.048 0.000 1.053 1144 V CB -0.880 30.888 31.823 -0.091 0.000 0.679 1144 V HN 0.269 nan 8.190 nan 0.000 0.458 1145 Y N 0.120 120.298 120.300 -0.203 0.000 2.293 1145 Y HA -0.238 4.312 4.550 0.000 0.000 0.291 1145 Y C 2.751 178.568 175.900 -0.139 0.000 1.137 1145 Y CA 1.608 59.593 58.100 -0.192 0.000 1.202 1145 Y CB -0.039 38.323 38.460 -0.165 0.000 0.990 1145 Y HN 0.336 nan 8.280 nan 0.000 0.537 1146 H N 0.123 119.112 119.070 -0.136 0.000 2.352 1146 H HA -0.228 4.328 4.556 0.000 0.000 0.299 1146 H C 2.254 177.441 175.328 -0.234 0.000 1.097 1146 H CA 1.816 57.752 56.048 -0.187 0.000 1.311 1146 H CB -0.760 28.963 29.762 -0.066 0.000 1.377 1146 H HN 0.495 nan 8.280 nan 0.000 0.504 1147 L N -0.518 120.669 121.223 -0.060 0.000 2.044 1147 L HA -0.096 4.244 4.340 0.001 0.000 0.205 1147 L C 2.542 179.245 176.870 -0.277 0.000 1.075 1147 L CA 1.154 55.930 54.840 -0.107 0.000 0.747 1147 L CB -0.259 41.782 42.059 -0.029 0.000 0.903 1147 L HN 0.121 nan 8.230 nan 0.000 0.435 1148 M N 0.020 119.363 119.600 -0.428 0.000 2.103 1148 M HA -0.334 4.146 4.480 0.001 0.000 0.255 1148 M C 2.222 177.739 176.300 -1.306 0.000 1.074 1148 M CA 2.204 56.985 55.300 -0.865 0.000 1.090 1148 M CB -0.139 31.997 32.600 -0.773 0.000 1.325 1148 M HN 0.167 nan 8.290 nan 0.000 0.403 1149 K N -0.550 119.297 120.400 -0.922 0.000 2.148 1149 K HA -0.149 4.172 4.320 0.001 0.000 0.204 1149 K C 1.805 178.226 176.600 -0.300 0.000 1.050 1149 K CA 1.413 57.368 56.287 -0.553 0.000 0.942 1149 K CB -0.470 31.782 32.500 -0.414 0.000 0.724 1149 K HN 0.580 nan 8.250 nan 0.000 0.446 1150 N N 0.823 119.361 118.700 -0.272 0.000 2.216 1150 N HA -0.137 4.603 4.740 0.001 0.000 0.183 1150 N C 1.547 176.984 175.510 -0.120 0.000 1.017 1150 N CA 0.910 53.879 53.050 -0.136 0.000 0.861 1150 N CB 0.010 38.436 38.487 -0.101 0.000 0.986 1150 N HN 0.166 nan 8.380 nan 0.000 0.428 1151 C N 0.169 119.323 119.300 -0.244 0.000 2.419 1151 C HA -0.036 4.425 4.460 0.001 0.000 0.281 1151 C C 1.452 176.371 174.990 -0.119 0.000 1.336 1151 C CA -0.022 58.886 59.018 -0.183 0.000 1.770 1151 C CB -1.447 26.147 27.740 -0.244 0.000 1.929 1151 C HN 0.639 nan 8.230 nan 0.000 0.509 1152 W N 1.492 122.584 121.300 -0.346 0.000 3.305 1152 W HA 0.280 4.939 4.660 -0.000 0.000 0.392 1152 W C 0.397 176.830 176.519 -0.143 0.000 1.121 1152 W CA -0.732 56.199 57.345 -0.690 0.000 1.909 1152 W CB -1.051 27.879 29.460 -0.884 0.000 1.065 1152 W HN 0.377 nan 8.180 nan 0.000 0.714 1153 E N 0.228 120.558 120.200 0.217 0.000 2.465 1153 E HA -0.035 4.315 4.350 0.001 0.000 0.260 1153 E C 1.245 178.037 176.600 0.320 0.000 0.980 1153 E CA 0.583 57.132 56.400 0.248 0.000 0.927 1153 E CB 1.251 31.082 29.700 0.220 0.000 0.934 1153 E HN -0.035 nan 8.360 nan 0.000 0.459 1154 T N 2.437 117.133 114.554 0.237 0.000 2.622 1154 T HA -0.204 4.147 4.350 0.001 0.000 0.266 1154 T C 0.664 175.346 174.700 -0.030 0.000 1.047 1154 T CA 1.217 63.406 62.100 0.148 0.000 1.159 1154 T CB -0.087 68.830 68.868 0.081 0.000 0.863 1154 T HN 0.383 nan 8.240 nan 0.000 0.422 1155 E N 1.080 121.176 120.200 -0.173 0.000 2.603 1155 E HA 0.223 4.573 4.350 0.001 0.000 0.242 1155 E C 0.905 177.333 176.600 -0.287 0.000 1.083 1155 E CA 0.161 56.322 56.400 -0.398 0.000 0.950 1155 E CB 0.240 29.366 29.700 -0.956 0.000 0.952 1155 E HN 0.327 nan 8.360 nan 0.000 0.498 1156 A N 3.575 126.239 122.820 -0.261 0.000 1.883 1156 A HA -0.238 4.082 4.320 0.001 0.000 0.217 1156 A C 2.122 179.634 177.584 -0.120 0.000 1.186 1156 A CA 1.960 53.882 52.037 -0.192 0.000 0.624 1156 A CB -0.856 17.915 19.000 -0.382 0.000 0.822 1156 A HN 0.719 nan 8.150 nan 0.000 0.444 1157 S N -1.002 114.600 115.700 -0.163 0.000 2.440 1157 S HA -0.103 4.367 4.470 0.001 0.000 0.238 1157 S C 1.375 176.099 174.600 0.207 0.000 1.010 1157 S CA 1.224 59.420 58.200 -0.006 0.000 0.972 1157 S CB -0.635 62.563 63.200 -0.004 0.000 0.774 1157 S HN 0.340 nan 8.310 nan 0.000 0.501 1158 F N 2.060 121.995 119.950 -0.026 0.000 2.802 1158 F HA 0.362 4.890 4.527 0.001 0.000 0.300 1158 F C 1.430 177.224 175.800 -0.011 0.000 1.168 1158 F CA -0.680 57.312 58.000 -0.014 0.000 1.433 1158 F CB -0.910 38.087 39.000 -0.005 0.000 1.115 1158 F HN 0.121 nan 8.300 nan 0.000 0.582 1159 R N 1.185 121.784 120.500 0.165 0.000 2.531 1159 R HA 0.242 4.583 4.340 0.001 0.000 0.273 1159 R C -2.150 174.170 176.300 0.033 0.000 1.070 1159 R CA -1.561 54.589 56.100 0.084 0.000 1.112 1159 R CB -0.193 30.152 30.300 0.075 0.000 1.049 1159 R HN -0.114 nan 8.270 nan 0.000 0.508 1160 P HA 0.009 nan 4.420 nan 0.000 0.275 1160 P C -0.376 176.866 177.300 -0.096 0.000 1.228 1160 P CA -0.353 62.721 63.100 -0.043 0.000 0.786 1160 P CB 0.838 32.503 31.700 -0.058 0.000 0.927 1161 T N -1.016 113.500 114.554 -0.064 0.000 2.766 1161 T HA 0.160 4.510 4.350 0.001 0.000 0.295 1161 T C 1.083 175.694 174.700 -0.148 0.000 1.024 1161 T CA -0.147 61.908 62.100 -0.075 0.000 1.018 1161 T CB -0.067 68.814 68.868 0.022 0.000 1.002 1161 T HN 0.108 nan 8.240 nan 0.000 0.532 1162 F N 0.137 120.077 119.950 -0.017 0.000 2.171 1162 F HA 0.088 4.615 4.527 0.000 0.000 0.300 1162 F C 2.654 178.393 175.800 -0.101 0.000 1.090 1162 F CA 1.281 59.199 58.000 -0.137 0.000 1.293 1162 F CB -0.759 38.109 39.000 -0.220 0.000 1.013 1162 F HN 0.743 nan 8.300 nan 0.000 0.486 1163 E N 0.380 120.650 120.200 0.116 0.000 2.085 1163 E HA -0.248 4.103 4.350 0.001 0.000 0.194 1163 E C 1.800 178.421 176.600 0.035 0.000 0.994 1163 E CA 1.749 58.186 56.400 0.062 0.000 0.801 1163 E CB -0.272 29.458 29.700 0.049 0.000 0.743 1163 E HN 0.512 nan 8.360 nan 0.000 0.453 1164 N N -0.307 118.402 118.700 0.016 0.000 2.166 1164 N HA -0.149 4.592 4.740 0.001 0.000 0.186 1164 N C 1.709 177.219 175.510 0.001 0.000 1.019 1164 N CA 0.749 53.801 53.050 0.003 0.000 0.856 1164 N CB -0.017 38.464 38.487 -0.011 0.000 0.993 1164 N HN 0.116 nan 8.380 nan 0.000 0.426 1165 L N 0.576 121.792 121.223 -0.013 0.000 2.240 1165 L HA -0.021 4.320 4.340 0.001 0.000 0.211 1165 L C 1.982 178.857 176.870 0.009 0.000 1.106 1165 L CA 0.464 55.295 54.840 -0.015 0.000 0.793 1165 L CB -0.230 41.782 42.059 -0.079 0.000 0.927 1165 L HN 0.193 nan 8.230 nan 0.000 0.446 1166 I N 0.264 120.842 120.570 0.014 0.000 2.127 1166 I HA -0.237 3.933 4.170 0.001 0.000 0.241 1166 I C -0.287 175.852 176.117 0.038 0.000 1.075 1166 I CA 1.644 62.958 61.300 0.022 0.000 1.334 1166 I CB -1.483 36.535 38.000 0.030 0.000 1.040 1166 I HN 0.205 nan 8.210 nan 0.000 0.405 1167 P HA -0.153 nan 4.420 nan 0.000 0.215 1167 P C 1.854 179.182 177.300 0.047 0.000 1.153 1167 P CA 1.636 64.760 63.100 0.041 0.000 0.853 1167 P CB -0.031 31.688 31.700 0.033 0.000 0.788 1168 I N -1.622 118.974 120.570 0.043 0.000 2.202 1168 I HA -0.199 3.971 4.170 0.001 0.000 0.242 1168 I C 2.099 178.260 176.117 0.073 0.000 1.091 1168 I CA 1.057 62.388 61.300 0.051 0.000 1.368 1168 I CB -0.601 37.424 38.000 0.042 0.000 1.058 1168 I HN -0.097 nan 8.210 nan 0.000 0.410 1169 L N 1.267 122.536 121.223 0.076 0.000 2.056 1169 L HA -0.183 4.157 4.340 0.001 0.000 0.207 1169 L C 2.520 179.466 176.870 0.126 0.000 1.078 1169 L CA 1.889 56.788 54.840 0.099 0.000 0.749 1169 L CB -1.070 41.045 42.059 0.093 0.000 0.901 1169 L HN 0.359 nan 8.230 nan 0.000 0.433 1170 K N -2.113 118.354 120.400 0.111 0.000 2.217 1170 K HA -0.074 4.247 4.320 0.001 0.000 0.202 1170 K C 1.641 178.325 176.600 0.140 0.000 1.051 1170 K CA 1.465 57.842 56.287 0.150 0.000 0.952 1170 K CB -0.344 32.223 32.500 0.113 0.000 0.736 1170 K HN 0.123 nan 8.250 nan 0.000 0.453 1171 T N 1.052 115.665 114.554 0.099 0.000 2.812 1171 T HA -0.037 4.314 4.350 0.001 0.000 0.264 1171 T C 1.962 176.716 174.700 0.089 0.000 1.042 1171 T CA 1.176 63.319 62.100 0.071 0.000 1.140 1171 T CB -0.079 68.821 68.868 0.053 0.000 0.870 1171 T HN 0.027 nan 8.240 nan 0.000 0.445 1172 V N 1.333 121.326 119.914 0.132 0.000 2.427 1172 V HA -0.167 3.954 4.120 0.001 0.000 0.248 1172 V C 2.315 178.573 176.094 0.274 0.000 1.051 1172 V CA 1.841 64.263 62.300 0.202 0.000 1.048 1172 V CB -0.718 31.217 31.823 0.187 0.000 0.666 1172 V HN 0.554 nan 8.190 nan 0.000 0.456 1173 H N 1.110 120.250 119.070 0.117 0.000 2.267 1173 H HA -0.210 4.346 4.556 0.001 0.000 0.297 1173 H C 2.218 177.605 175.328 0.098 0.000 1.080 1173 H CA 2.478 58.582 56.048 0.093 0.000 1.278 1173 H CB -0.234 29.553 29.762 0.041 0.000 1.365 1173 H HN 0.425 nan 8.280 nan 0.000 0.489 1174 E N 0.384 120.462 120.200 -0.202 0.000 2.065 1174 E HA -0.241 4.109 4.350 0.001 0.000 0.201 1174 E C 2.324 178.823 176.600 -0.169 0.000 1.016 1174 E CA 1.821 58.066 56.400 -0.260 0.000 0.818 1174 E CB -0.180 29.459 29.700 -0.102 0.000 0.749 1174 E HN 0.519 nan 8.360 nan 0.000 0.453 1175 K N -0.579 119.771 120.400 -0.083 0.000 2.089 1175 K HA -0.232 4.088 4.320 0.001 0.000 0.210 1175 K C 1.437 177.893 176.600 -0.241 0.000 1.048 1175 K CA 1.684 57.879 56.287 -0.154 0.000 0.926 1175 K CB -0.225 32.184 32.500 -0.153 0.000 0.714 1175 K HN 0.240 nan 8.250 nan 0.000 0.448 1176 Y N 0.587 120.841 120.300 -0.077 0.000 2.490 1176 Y HA 0.060 4.610 4.550 0.001 0.000 0.281 1176 Y C 2.048 177.912 175.900 -0.060 0.000 1.174 1176 Y CA 0.233 58.304 58.100 -0.049 0.000 1.295 1176 Y CB 0.403 38.855 38.460 -0.013 0.000 1.062 1176 Y HN 0.198 nan 8.280 nan 0.000 0.522 1177 Q N -0.328 119.462 119.800 -0.016 0.000 2.033 1177 Q HA 0.061 4.401 4.340 0.001 0.000 0.196 1177 Q C 1.481 177.456 176.000 -0.041 0.000 0.970 1177 Q CA 0.893 56.677 55.803 -0.033 0.000 0.828 1177 Q CB -0.177 28.508 28.738 -0.089 0.000 0.895 1177 Q HN 0.414 nan 8.270 nan 0.000 0.440 1178 G N 0.000 108.755 108.800 -0.076 0.000 5.446 1178 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 1178 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1178 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 1178 G HN 0.000 nan 8.290 nan 0.000 0.925