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 2pbn_1_A DATA FIRST_RESID 826 DATA SEQUENCE EAIPVKQFVK HIGELYSNNQ HGFSEDFEEV QRCTADMNIT AEHSNHPENK DATA SEQUENCE HKNRYINILA YDHSRVKLRP LPGKDSKHSD YINANYVDGY NKAKAYIATQ DATA SEQUENCE GPLKSTFEDF WRMIWEQNTG IIVMITNLVE KGRRKCDQYW PTENSEEYGN DATA SEQUENCE IIVTLKSTKI HACYTVRRFS IRNTKVXXXX XXXXXXXXNE RVVIQYHYTQ DATA SEQUENCE WPDMGVPEYA LPVLTFVRRS SAARMPETGP VLVHCSAGVG RTGTYIVIDS DATA SEQUENCE MLQQIKDKST VNVLGFLKHI RTQRNYLVQT EEQYIFIHDA LLEAILG 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 826 E HA 0.000 nan 4.350 nan 0.000 0.291 826 E C 0.000 176.618 176.600 0.030 0.000 1.382 826 E CA 0.000 56.420 56.400 0.033 0.000 0.976 826 E CB 0.000 29.712 29.700 0.020 0.000 0.812 827 A N 1.878 124.712 122.820 0.023 0.000 2.466 827 A HA 0.562 4.882 4.320 0.000 0.000 0.238 827 A C 0.347 177.932 177.584 0.001 0.000 1.074 827 A CA 0.414 52.455 52.037 0.006 0.000 0.774 827 A CB -0.364 18.633 19.000 -0.004 0.000 1.015 827 A HN 0.588 nan 8.150 nan 0.000 0.498 828 I N -1.577 118.989 120.570 -0.005 0.000 2.689 828 I HA 0.647 4.817 4.170 0.000 0.000 0.299 828 I C -2.912 173.213 176.117 0.012 0.000 1.059 828 I CA -3.027 58.281 61.300 0.013 0.000 1.055 828 I CB 2.251 40.271 38.000 0.034 0.000 1.243 828 I HN 0.264 nan 8.210 nan 0.000 0.425 829 P HA 0.077 nan 4.420 nan 0.000 0.269 829 P C 1.045 178.386 177.300 0.067 0.000 1.215 829 P CA -0.332 62.782 63.100 0.023 0.000 0.780 829 P CB 0.888 32.602 31.700 0.024 0.000 0.898 830 V N 2.330 122.272 119.914 0.046 0.000 2.324 830 V HA -0.299 3.821 4.120 0.000 0.000 0.250 830 V C 2.385 178.576 176.094 0.163 0.000 1.060 830 V CA 2.201 64.566 62.300 0.109 0.000 1.042 830 V CB -0.977 30.875 31.823 0.047 0.000 0.650 830 V HN 0.709 nan 8.190 nan 0.000 0.450 831 K N -0.299 120.157 120.400 0.095 0.000 2.032 831 K HA -0.283 4.037 4.320 0.000 0.000 0.209 831 K C 2.312 178.968 176.600 0.093 0.000 1.048 831 K CA 2.119 58.453 56.287 0.079 0.000 0.927 831 K CB -0.215 32.313 32.500 0.047 0.000 0.712 831 K HN 0.547 nan 8.250 nan 0.000 0.441 832 Q N -0.401 119.459 119.800 0.100 0.000 2.084 832 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 832 Q C 1.986 178.083 176.000 0.162 0.000 0.978 832 Q CA 1.600 57.463 55.803 0.099 0.000 0.844 832 Q CB -0.189 28.592 28.738 0.071 0.000 0.898 832 Q HN 0.404 nan 8.270 nan 0.000 0.426 833 F N 0.267 120.252 119.950 0.059 0.000 2.134 833 F HA -0.200 4.328 4.527 0.001 0.000 0.299 833 F C 1.900 177.784 175.800 0.140 0.000 1.097 833 F CA 1.263 59.331 58.000 0.114 0.000 1.264 833 F CB -0.488 38.553 39.000 0.068 0.000 1.001 833 F HN -0.107 nan 8.300 nan 0.000 0.479 834 V N 0.993 120.918 119.914 0.019 0.000 2.287 834 V HA -0.334 3.786 4.120 0.000 0.000 0.248 834 V C 2.409 178.448 176.094 -0.093 0.000 1.053 834 V CA 2.419 64.660 62.300 -0.098 0.000 1.027 834 V CB -0.642 31.198 31.823 0.028 0.000 0.646 834 V HN 0.317 nan 8.190 nan 0.000 0.447 835 K N -0.901 119.491 120.400 -0.015 0.000 2.097 835 K HA -0.218 4.102 4.320 0.000 0.000 0.205 835 K C 2.198 178.796 176.600 -0.002 0.000 1.050 835 K CA 1.606 57.891 56.287 -0.003 0.000 0.938 835 K CB -0.362 32.154 32.500 0.025 0.000 0.718 835 K HN 0.514 nan 8.250 nan 0.000 0.442 836 H N 1.414 120.421 119.070 -0.105 0.000 2.387 836 H HA -0.051 4.505 4.556 0.000 0.000 0.299 836 H C 1.683 176.883 175.328 -0.212 0.000 1.099 836 H CA 1.450 57.425 56.048 -0.122 0.000 1.315 836 H CB -0.195 29.528 29.762 -0.065 0.000 1.380 836 H HN 0.112 nan 8.280 nan 0.000 0.513 837 I N -0.486 119.896 120.570 -0.314 0.000 2.226 837 I HA -0.196 3.974 4.170 0.000 0.000 0.245 837 I C 2.727 178.773 176.117 -0.118 0.000 1.100 837 I CA 1.247 62.362 61.300 -0.307 0.000 1.374 837 I CB -0.587 37.310 38.000 -0.171 0.000 1.057 837 I HN 0.438 nan 8.210 nan 0.000 0.413 838 G N 0.335 109.097 108.800 -0.063 0.000 2.422 838 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 838 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 838 G C 1.520 176.394 174.900 -0.043 0.000 1.146 838 G CA 0.967 46.067 45.100 0.001 0.000 0.769 838 G HN 0.458 nan 8.290 nan 0.000 0.547 839 E N 0.131 120.253 120.200 -0.129 0.000 2.072 839 E HA -0.038 4.312 4.350 0.000 0.000 0.191 839 E C 2.433 178.865 176.600 -0.280 0.000 0.985 839 E CA 0.592 56.906 56.400 -0.143 0.000 0.801 839 E CB -0.300 29.350 29.700 -0.083 0.000 0.750 839 E HN 0.430 nan 8.360 nan 0.000 0.452 840 L N -0.280 120.581 121.223 -0.602 0.000 2.131 840 L HA -0.177 4.163 4.340 0.000 0.000 0.210 840 L C 2.104 178.488 176.870 -0.809 0.000 1.092 840 L CA 1.135 55.354 54.840 -1.035 0.000 0.759 840 L CB -0.378 40.471 42.059 -2.017 0.000 0.903 840 L HN 0.277 nan 8.230 nan 0.000 0.435 841 Y N 0.185 120.259 120.300 -0.376 0.000 2.314 841 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 841 Y C 2.152 178.052 175.900 0.001 0.000 1.129 841 Y CA 0.470 58.579 58.100 0.014 0.000 1.201 841 Y CB -0.064 38.440 38.460 0.073 0.000 0.999 841 Y HN 0.197 nan 8.280 nan 0.000 0.541 842 S N 0.639 116.397 115.700 0.097 0.000 2.580 842 S HA -0.049 4.421 4.470 0.000 0.000 0.266 842 S C 0.597 175.239 174.600 0.070 0.000 1.354 842 S CA -0.102 58.139 58.200 0.069 0.000 1.008 842 S CB 0.362 63.575 63.200 0.021 0.000 0.898 842 S HN 0.546 nan 8.310 nan 0.000 0.555 843 N N 0.718 119.452 118.700 0.056 0.000 2.738 843 N HA -0.240 4.500 4.740 0.000 0.000 0.249 843 N C -0.080 175.482 175.510 0.086 0.000 1.047 843 N CA 1.161 54.239 53.050 0.048 0.000 0.707 843 N CB -2.226 36.275 38.487 0.024 0.000 0.937 843 N HN 0.955 nan 8.380 nan 0.000 0.545 844 N N 0.384 119.140 118.700 0.094 0.000 2.740 844 N HA -0.264 4.476 4.740 0.000 0.000 0.248 844 N C -0.591 175.003 175.510 0.139 0.000 1.062 844 N CA 1.846 54.961 53.050 0.108 0.000 0.704 844 N CB -1.109 37.426 38.487 0.081 0.000 0.968 844 N HN 0.723 nan 8.380 nan 0.000 0.547 845 Q N -3.486 116.412 119.800 0.163 0.000 2.489 845 Q HA -0.340 4.000 4.340 0.000 0.000 0.259 845 Q C 0.730 176.814 176.000 0.139 0.000 0.934 845 Q CA 1.245 57.157 55.803 0.181 0.000 1.131 845 Q CB -1.824 27.038 28.738 0.206 0.000 1.472 845 Q HN 0.836 nan 8.270 nan 0.000 0.560 846 H N -0.416 118.673 119.070 0.032 0.000 2.353 846 H HA -0.113 4.444 4.556 0.000 0.000 0.298 846 H C 2.019 177.346 175.328 -0.002 0.000 1.103 846 H CA 2.605 58.665 56.048 0.020 0.000 1.293 846 H CB -0.295 29.472 29.762 0.008 0.000 1.372 846 H HN 0.382 nan 8.280 nan 0.000 0.501 847 G N -1.028 107.711 108.800 -0.102 0.000 2.408 847 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 847 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 847 G C 1.563 176.348 174.900 -0.192 0.000 1.150 847 G CA 0.692 45.667 45.100 -0.209 0.000 0.776 847 G HN 0.470 nan 8.290 nan 0.000 0.542 848 F N 1.481 121.347 119.950 -0.140 0.000 2.134 848 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 848 F C 3.154 178.927 175.800 -0.046 0.000 1.097 848 F CA 1.164 59.118 58.000 -0.077 0.000 1.264 848 F CB 0.001 38.906 39.000 -0.159 0.000 1.001 848 F HN 0.085 nan 8.300 nan 0.000 0.479 849 S N -0.251 115.513 115.700 0.106 0.000 2.370 849 S HA -0.183 4.287 4.470 0.000 0.000 0.226 849 S C 1.888 176.471 174.600 -0.029 0.000 1.033 849 S CA 1.267 59.488 58.200 0.035 0.000 1.011 849 S CB -0.285 62.906 63.200 -0.014 0.000 0.852 849 S HN 0.341 nan 8.310 nan 0.000 0.457 850 E N 1.343 121.452 120.200 -0.151 0.000 2.051 850 E HA -0.149 4.201 4.350 0.000 0.000 0.192 850 E C 1.733 178.296 176.600 -0.062 0.000 0.991 850 E CA 1.126 57.445 56.400 -0.135 0.000 0.799 850 E CB -0.567 29.019 29.700 -0.189 0.000 0.748 850 E HN 0.407 nan 8.360 nan 0.000 0.449 851 D N 0.183 120.569 120.400 -0.024 0.000 2.104 851 D HA -0.144 4.496 4.640 0.000 0.000 0.194 851 D C 1.750 177.941 176.300 -0.181 0.000 0.994 851 D CA 0.709 54.693 54.000 -0.027 0.000 0.830 851 D CB -0.492 40.377 40.800 0.115 0.000 0.959 851 D HN 0.105 nan 8.370 nan 0.000 0.452 852 F N 0.955 120.689 119.950 -0.361 0.000 2.171 852 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 852 F C 2.310 177.999 175.800 -0.186 0.000 1.090 852 F CA 1.158 58.923 58.000 -0.391 0.000 1.293 852 F CB 0.199 39.023 39.000 -0.293 0.000 1.013 852 F HN -0.168 nan 8.300 nan 0.000 0.486 853 E N 0.821 120.939 120.200 -0.137 0.000 2.077 853 E HA -0.277 4.073 4.350 0.000 0.000 0.193 853 E C 2.054 178.535 176.600 -0.198 0.000 0.989 853 E CA 1.783 58.086 56.400 -0.161 0.000 0.800 853 E CB -0.385 29.278 29.700 -0.062 0.000 0.746 853 E HN 0.593 nan 8.360 nan 0.000 0.452 854 E N -0.625 119.479 120.200 -0.160 0.000 2.077 854 E HA -0.168 4.182 4.350 0.000 0.000 0.193 854 E C 2.003 178.503 176.600 -0.168 0.000 0.989 854 E CA 1.455 57.782 56.400 -0.123 0.000 0.800 854 E CB 0.032 29.692 29.700 -0.066 0.000 0.746 854 E HN 0.193 nan 8.360 nan 0.000 0.452 855 V N 1.398 121.152 119.914 -0.267 0.000 2.287 855 V HA -0.277 3.843 4.120 0.000 0.000 0.248 855 V C 2.501 178.401 176.094 -0.324 0.000 1.053 855 V CA 1.835 63.962 62.300 -0.288 0.000 1.027 855 V CB -0.521 31.068 31.823 -0.389 0.000 0.646 855 V HN 0.353 nan 8.190 nan 0.000 0.447 856 Q N -0.071 119.442 119.800 -0.479 0.000 2.170 856 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 856 Q C 2.224 178.121 176.000 -0.172 0.000 0.976 856 Q CA 1.379 56.972 55.803 -0.349 0.000 0.858 856 Q CB -0.239 28.274 28.738 -0.375 0.000 0.907 856 Q HN 0.631 nan 8.270 nan 0.000 0.433 857 R N -0.042 120.367 120.500 -0.151 0.000 2.334 857 R HA 0.060 4.400 4.340 0.000 0.000 0.216 857 R C 2.309 178.563 176.300 -0.076 0.000 0.905 857 R CA 0.488 56.535 56.100 -0.089 0.000 1.064 857 R CB -0.179 30.078 30.300 -0.071 0.000 1.046 857 R HN 0.330 nan 8.270 nan 0.000 0.508 858 C N -0.361 118.887 119.300 -0.086 0.000 2.491 858 C HA 0.080 4.540 4.460 0.000 0.000 0.277 858 C C 1.952 176.908 174.990 -0.056 0.000 1.455 858 C CA 0.619 59.600 59.018 -0.062 0.000 1.758 858 C CB -1.009 26.700 27.740 -0.053 0.000 1.745 858 C HN 0.398 nan 8.230 nan 0.000 0.558 859 T N -3.508 111.007 114.554 -0.066 0.000 3.145 859 T HA 0.517 4.867 4.350 0.000 0.000 0.281 859 T C 1.537 176.190 174.700 -0.078 0.000 1.003 859 T CA 0.666 62.720 62.100 -0.077 0.000 0.901 859 T CB -0.032 68.785 68.868 -0.085 0.000 1.112 859 T HN 0.517 nan 8.240 nan 0.000 0.535 860 A N 2.195 124.979 122.820 -0.060 0.000 1.978 860 A HA -0.075 4.246 4.320 0.000 0.000 0.220 860 A C 1.795 179.350 177.584 -0.049 0.000 1.170 860 A CA 1.587 53.595 52.037 -0.047 0.000 0.636 860 A CB -0.415 18.563 19.000 -0.037 0.000 0.810 860 A HN 0.493 nan 8.150 nan 0.000 0.448 861 D N -1.538 118.830 120.400 -0.053 0.000 2.402 861 D HA 0.226 4.866 4.640 0.000 0.000 0.216 861 D C 1.262 177.523 176.300 -0.065 0.000 1.128 861 D CA 0.107 54.078 54.000 -0.050 0.000 0.833 861 D CB 0.224 41.000 40.800 -0.039 0.000 0.971 861 D HN 0.471 nan 8.370 nan 0.000 0.503 862 M N -0.075 119.472 119.600 -0.088 0.000 2.541 862 M HA 0.018 4.498 4.480 0.000 0.000 0.252 862 M C -0.154 176.069 176.300 -0.129 0.000 1.125 862 M CA 0.140 55.371 55.300 -0.114 0.000 1.091 862 M CB 0.148 32.660 32.600 -0.147 0.000 1.420 862 M HN -0.177 nan 8.290 nan 0.000 0.486 863 N N 1.687 120.319 118.700 -0.114 0.000 2.740 863 N HA -0.149 4.591 4.740 0.000 0.000 0.248 863 N C -0.868 174.560 175.510 -0.137 0.000 1.062 863 N CA 0.728 53.718 53.050 -0.099 0.000 0.704 863 N CB -1.805 36.639 38.487 -0.072 0.000 0.968 863 N HN 0.418 nan 8.380 nan 0.000 0.547 864 I N 0.763 121.199 120.570 -0.223 0.000 2.471 864 I HA 0.030 4.200 4.170 0.000 0.000 0.286 864 I C 1.396 177.395 176.117 -0.196 0.000 1.079 864 I CA -0.092 61.011 61.300 -0.329 0.000 1.398 864 I CB 0.549 38.093 38.000 -0.759 0.000 1.403 864 I HN 0.129 nan 8.210 nan 0.000 0.530 865 T N 2.708 117.222 114.554 -0.067 0.000 2.918 865 T HA 0.698 5.048 4.350 0.000 0.000 0.283 865 T C 0.053 174.846 174.700 0.155 0.000 1.001 865 T CA -0.803 61.319 62.100 0.037 0.000 1.041 865 T CB 1.951 70.842 68.868 0.039 0.000 1.028 865 T HN 0.701 nan 8.240 nan 0.000 0.511 866 A N 1.304 124.225 122.820 0.168 0.000 3.365 866 A HA 0.407 4.727 4.320 0.000 0.000 0.258 866 A C 1.194 178.849 177.584 0.119 0.000 0.964 866 A CA -0.607 51.559 52.037 0.214 0.000 0.988 866 A CB 0.038 19.195 19.000 0.262 0.000 1.193 866 A HN 0.774 nan 8.150 nan 0.000 0.508 867 E N 0.148 120.386 120.200 0.063 0.000 2.110 867 E HA -0.187 4.163 4.350 0.000 0.000 0.193 867 E C 1.137 177.670 176.600 -0.111 0.000 0.988 867 E CA 1.409 57.777 56.400 -0.053 0.000 0.804 867 E CB -0.166 29.452 29.700 -0.136 0.000 0.745 867 E HN 0.805 nan 8.360 nan 0.000 0.458 868 H N 0.393 119.484 119.070 0.036 0.000 2.326 868 H HA 0.041 4.598 4.556 0.000 0.000 0.301 868 H C 2.366 177.479 175.328 -0.359 0.000 1.081 868 H CA 1.323 57.328 56.048 -0.070 0.000 1.334 868 H CB -0.072 29.747 29.762 0.096 0.000 1.385 868 H HN 0.059 nan 8.280 nan 0.000 0.504 869 S N 0.947 116.602 115.700 -0.075 0.000 2.387 869 S HA -0.128 4.342 4.470 0.000 0.000 0.230 869 S C 1.800 176.292 174.600 -0.181 0.000 1.035 869 S CA 0.988 59.077 58.200 -0.185 0.000 1.014 869 S CB -0.091 63.183 63.200 0.123 0.000 0.836 869 S HN 0.466 nan 8.310 nan 0.000 0.466 870 N N 0.572 119.217 118.700 -0.092 0.000 2.467 870 N HA -0.027 4.713 4.740 0.000 0.000 0.184 870 N C 0.313 175.750 175.510 -0.121 0.000 1.106 870 N CA 0.246 53.249 53.050 -0.079 0.000 0.892 870 N CB -0.186 38.278 38.487 -0.038 0.000 0.969 870 N HN 0.486 nan 8.380 nan 0.000 0.454 871 H N 1.861 120.772 119.070 -0.265 0.000 2.803 871 H HA 0.054 4.611 4.556 0.000 0.000 0.330 871 H C -1.428 173.740 175.328 -0.266 0.000 1.057 871 H CA -1.136 54.731 56.048 -0.303 0.000 1.458 871 H CB 1.629 31.096 29.762 -0.493 0.000 1.470 871 H HN -0.060 nan 8.280 nan 0.000 0.560 872 P HA -0.174 nan 4.420 nan 0.000 0.217 872 P C 1.173 178.462 177.300 -0.018 0.000 1.148 872 P CA 1.387 64.375 63.100 -0.187 0.000 0.828 872 P CB 0.258 31.816 31.700 -0.237 0.000 0.783 873 E N -1.018 119.272 120.200 0.151 0.000 2.268 873 E HA -0.121 4.229 4.350 0.000 0.000 0.195 873 E C 1.305 177.933 176.600 0.046 0.000 0.995 873 E CA 0.792 57.275 56.400 0.138 0.000 0.836 873 E CB -0.293 29.485 29.700 0.130 0.000 0.763 873 E HN 0.132 nan 8.360 nan 0.000 0.491 874 N N -0.040 118.591 118.700 -0.114 0.000 2.280 874 N HA -0.033 4.707 4.740 0.000 0.000 0.192 874 N C 1.086 176.463 175.510 -0.222 0.000 1.109 874 N CA 0.207 53.094 53.050 -0.272 0.000 0.855 874 N CB 0.221 38.306 38.487 -0.671 0.000 0.974 874 N HN 0.139 nan 8.380 nan 0.000 0.482 875 K N 1.542 121.885 120.400 -0.097 0.000 2.044 875 K HA -0.205 4.115 4.320 0.000 0.000 0.210 875 K C 1.904 178.492 176.600 -0.019 0.000 1.049 875 K CA 1.454 57.713 56.287 -0.047 0.000 0.927 875 K CB -0.234 32.262 32.500 -0.007 0.000 0.713 875 K HN 0.369 nan 8.250 nan 0.000 0.443 876 H N -0.199 118.865 119.070 -0.010 0.000 2.545 876 H HA -0.011 4.545 4.556 0.000 0.000 0.282 876 H C 0.621 175.956 175.328 0.011 0.000 1.020 876 H CA 0.986 57.029 56.048 -0.008 0.000 1.243 876 H CB 0.097 29.852 29.762 -0.011 0.000 1.377 876 H HN 0.280 nan 8.280 nan 0.000 0.581 877 K N 0.609 120.767 120.400 -0.403 0.000 2.404 877 K HA 0.084 4.404 4.320 0.000 0.000 0.194 877 K C -0.167 176.432 176.600 -0.002 0.000 1.023 877 K CA -0.186 55.973 56.287 -0.214 0.000 1.094 877 K CB 0.431 32.874 32.500 -0.096 0.000 0.841 877 K HN 0.197 nan 8.250 nan 0.000 0.523 878 N N 1.321 120.023 118.700 0.003 0.000 2.408 878 N HA 0.105 4.845 4.740 0.000 0.000 0.280 878 N C 0.248 175.733 175.510 -0.042 0.000 1.002 878 N CA -0.156 52.915 53.050 0.035 0.000 0.907 878 N CB 1.813 40.342 38.487 0.070 0.000 1.161 878 N HN 0.012 nan 8.380 nan 0.000 0.488 879 R N 1.856 122.304 120.500 -0.087 0.000 2.092 879 R HA -0.028 4.312 4.340 0.000 0.000 0.231 879 R C -0.409 175.589 176.300 -0.503 0.000 1.119 879 R CA 1.426 57.339 56.100 -0.311 0.000 0.970 879 R CB 0.197 30.277 30.300 -0.366 0.000 0.864 879 R HN 0.510 nan 8.270 nan 0.000 0.440 880 Y N -1.060 119.246 120.300 0.009 0.000 2.373 880 Y HA 0.208 4.758 4.550 -0.000 0.000 0.336 880 Y C 0.536 176.444 175.900 0.015 0.000 0.979 880 Y CA -0.876 57.228 58.100 0.005 0.000 1.080 880 Y CB 1.496 39.954 38.460 -0.004 0.000 1.190 880 Y HN -0.143 nan 8.280 nan 0.000 0.446 881 I N 2.310 122.971 120.570 0.152 0.000 2.335 881 I HA -0.310 3.860 4.170 0.000 0.000 0.251 881 I C 1.650 177.831 176.117 0.107 0.000 1.129 881 I CA 1.747 63.104 61.300 0.095 0.000 1.402 881 I CB 0.134 38.171 38.000 0.061 0.000 1.069 881 I HN 0.772 nan 8.210 nan 0.000 0.424 882 N N 0.688 119.459 118.700 0.120 0.000 2.398 882 N HA -0.014 4.726 4.740 0.000 0.000 0.188 882 N C 0.154 175.766 175.510 0.169 0.000 1.122 882 N CA 0.292 53.408 53.050 0.110 0.000 0.866 882 N CB 0.117 38.627 38.487 0.038 0.000 0.970 882 N HN 0.215 nan 8.380 nan 0.000 0.462 883 I N 2.427 123.098 120.570 0.167 0.000 2.371 883 I HA 0.349 4.519 4.170 0.000 0.000 0.282 883 I C 0.107 176.302 176.117 0.130 0.000 1.031 883 I CA -0.613 60.793 61.300 0.176 0.000 1.180 883 I CB 0.872 38.963 38.000 0.152 0.000 1.336 883 I HN -0.087 nan 8.210 nan 0.000 0.467 884 L N 4.367 125.639 121.223 0.082 0.000 2.400 884 L HA 0.786 5.126 4.340 0.000 0.000 0.264 884 L C 0.533 177.364 176.870 -0.064 0.000 1.061 884 L CA -0.871 53.998 54.840 0.047 0.000 0.799 884 L CB 1.467 43.568 42.059 0.068 0.000 1.240 884 L HN 0.588 nan 8.230 nan 0.000 0.461 885 A N 0.607 123.443 122.820 0.027 0.000 2.267 885 A HA 0.554 4.874 4.320 0.000 0.000 0.315 885 A C -1.037 176.596 177.584 0.082 0.000 1.297 885 A CA -0.460 51.557 52.037 -0.034 0.000 0.865 885 A CB 0.040 19.040 19.000 0.001 0.000 1.165 885 A HN 0.417 nan 8.150 nan 0.000 0.513 886 Y N 1.634 121.936 120.300 0.002 0.000 2.712 886 Y HA -0.042 4.508 4.550 -0.000 0.000 0.333 886 Y C 1.393 177.299 175.900 0.011 0.000 1.225 886 Y CA -0.105 58.007 58.100 0.019 0.000 1.499 886 Y CB 0.290 38.745 38.460 -0.009 0.000 1.288 886 Y HN 0.750 nan 8.280 nan 0.000 0.575 887 D N 0.746 121.323 120.400 0.295 0.000 2.123 887 D HA -0.209 4.431 4.640 0.000 0.000 0.196 887 D C 2.034 178.438 176.300 0.173 0.000 0.992 887 D CA 1.882 56.032 54.000 0.250 0.000 0.833 887 D CB -0.241 40.725 40.800 0.276 0.000 0.954 887 D HN 0.805 nan 8.370 nan 0.000 0.455 888 H N 0.048 119.201 119.070 0.139 0.000 2.524 888 H HA 0.063 4.619 4.556 -0.000 0.000 0.282 888 H C 1.224 176.630 175.328 0.130 0.000 1.016 888 H CA 1.502 57.613 56.048 0.105 0.000 1.270 888 H CB 0.022 29.819 29.762 0.058 0.000 1.394 888 H HN 0.127 nan 8.280 nan 0.000 0.568 889 S N 0.355 115.789 115.700 -0.443 0.000 2.666 889 S HA 0.128 4.598 4.470 0.000 0.000 0.239 889 S C 0.869 175.439 174.600 -0.049 0.000 1.031 889 S CA -0.869 57.206 58.200 -0.208 0.000 1.015 889 S CB 0.267 63.245 63.200 -0.369 0.000 0.981 889 S HN 0.528 nan 8.310 nan 0.000 0.547 890 R N 1.120 121.579 120.500 -0.068 0.000 2.643 890 R HA 0.475 4.815 4.340 0.000 0.000 0.270 890 R C -0.746 175.426 176.300 -0.213 0.000 1.061 890 R CA -0.516 55.504 56.100 -0.133 0.000 1.107 890 R CB 0.256 30.522 30.300 -0.056 0.000 0.999 890 R HN 0.037 nan 8.270 nan 0.000 0.460 891 V N 3.306 122.965 119.914 -0.425 0.000 2.488 891 V HA 0.148 4.268 4.120 0.000 0.000 0.277 891 V C 0.334 176.276 176.094 -0.253 0.000 1.046 891 V CA -0.305 61.690 62.300 -0.509 0.000 0.986 891 V CB 0.879 32.308 31.823 -0.656 0.000 0.989 891 V HN 0.707 nan 8.190 nan 0.000 0.475 892 K N 5.293 125.626 120.400 -0.112 0.000 2.159 892 K HA 0.587 4.907 4.320 0.000 0.000 0.266 892 K C -0.804 175.762 176.600 -0.056 0.000 0.975 892 K CA -0.562 55.677 56.287 -0.080 0.000 0.865 892 K CB 1.668 34.150 32.500 -0.031 0.000 1.087 892 K HN 0.503 nan 8.250 nan 0.000 0.446 893 L N 3.333 124.522 121.223 -0.057 0.000 2.371 893 L HA 0.304 4.644 4.340 0.000 0.000 0.272 893 L C 0.685 177.559 176.870 0.006 0.000 1.124 893 L CA -0.656 54.172 54.840 -0.020 0.000 0.816 893 L CB 0.537 42.588 42.059 -0.014 0.000 1.129 893 L HN 0.446 nan 8.230 nan 0.000 0.448 894 R N 2.565 123.081 120.500 0.027 0.000 2.537 894 R HA 0.064 4.404 4.340 0.000 0.000 0.281 894 R C -2.190 174.126 176.300 0.026 0.000 0.988 894 R CA -1.331 54.788 56.100 0.031 0.000 1.077 894 R CB -0.269 30.059 30.300 0.047 0.000 0.932 894 R HN 0.322 nan 8.270 nan 0.000 0.409 895 P HA 0.056 nan 4.420 nan 0.000 0.271 895 P C -0.498 176.814 177.300 0.020 0.000 1.218 895 P CA -0.015 63.093 63.100 0.015 0.000 0.780 895 P CB 0.577 32.278 31.700 0.001 0.000 0.901 896 L N 4.278 125.515 121.223 0.024 0.000 2.312 896 L HA 0.422 4.762 4.340 0.000 0.000 0.281 896 L C -1.738 175.143 176.870 0.017 0.000 1.070 896 L CA -2.146 52.709 54.840 0.025 0.000 0.805 896 L CB 0.945 43.025 42.059 0.034 0.000 1.174 896 L HN 0.250 nan 8.230 nan 0.000 0.434 897 P HA 0.310 nan 4.420 nan 0.000 0.274 897 P C 0.177 177.484 177.300 0.011 0.000 1.237 897 P CA 0.286 63.392 63.100 0.011 0.000 0.793 897 P CB 1.340 33.046 31.700 0.010 0.000 0.977 898 G N 0.911 109.716 108.800 0.008 0.000 2.512 898 G HA2 -0.140 3.820 3.960 0.000 0.000 0.210 898 G HA3 -0.140 3.820 3.960 0.000 0.000 0.210 898 G C -0.895 174.011 174.900 0.010 0.000 1.295 898 G CA -0.739 44.366 45.100 0.009 0.000 0.934 898 G HN 0.619 nan 8.290 nan 0.000 0.554 899 K N 1.219 121.627 120.400 0.014 0.000 2.382 899 K HA 0.310 4.630 4.320 0.000 0.000 0.275 899 K C 0.230 176.845 176.600 0.024 0.000 1.009 899 K CA 0.557 56.854 56.287 0.018 0.000 0.970 899 K CB 0.216 32.727 32.500 0.019 0.000 0.934 899 K HN 0.617 nan 8.250 nan 0.000 0.479 900 D N 0.841 121.257 120.400 0.026 0.000 2.983 900 D HA -0.187 4.453 4.640 0.000 0.000 0.225 900 D C 1.030 177.342 176.300 0.021 0.000 1.174 900 D CA 1.455 55.478 54.000 0.038 0.000 0.831 900 D CB -1.431 39.410 40.800 0.069 0.000 1.104 900 D HN 0.686 nan 8.370 nan 0.000 0.421 901 S N -0.234 115.466 115.700 -0.001 0.000 2.383 901 S HA -0.272 4.198 4.470 0.000 0.000 0.229 901 S C 1.780 176.350 174.600 -0.051 0.000 1.030 901 S CA 1.591 59.786 58.200 -0.010 0.000 1.002 901 S CB -0.027 63.166 63.200 -0.011 0.000 0.829 901 S HN 0.414 nan 8.310 nan 0.000 0.467 902 K N 1.557 121.883 120.400 -0.124 0.000 2.001 902 K HA -0.192 4.128 4.320 0.000 0.000 0.214 902 K C 1.776 178.167 176.600 -0.349 0.000 1.050 902 K CA 1.994 58.113 56.287 -0.281 0.000 0.934 902 K CB -0.437 31.797 32.500 -0.443 0.000 0.718 902 K HN 0.551 nan 8.250 nan 0.000 0.443 903 H N -0.299 118.763 119.070 -0.014 0.000 2.526 903 H HA 0.117 4.673 4.556 0.000 0.000 0.274 903 H C 1.476 176.840 175.328 0.060 0.000 0.999 903 H CA 0.886 56.934 56.048 0.000 0.000 1.157 903 H CB 0.136 29.857 29.762 -0.070 0.000 1.407 903 H HN 0.393 nan 8.280 nan 0.000 0.568 904 S N 0.743 116.505 115.700 0.103 0.000 2.595 904 S HA -0.124 4.346 4.470 0.000 0.000 0.235 904 S C 1.337 175.986 174.600 0.082 0.000 0.974 904 S CA 0.838 59.096 58.200 0.097 0.000 0.942 904 S CB -0.081 63.157 63.200 0.063 0.000 0.766 904 S HN 0.414 nan 8.310 nan 0.000 0.536 905 D N -0.471 119.975 120.400 0.077 0.000 2.340 905 D HA -0.009 4.631 4.640 0.000 0.000 0.220 905 D C 0.127 176.456 176.300 0.047 0.000 1.039 905 D CA -0.369 53.653 54.000 0.036 0.000 0.866 905 D CB -0.543 40.253 40.800 -0.006 0.000 0.913 905 D HN 0.571 nan 8.370 nan 0.000 0.523 906 Y N 0.799 121.088 120.300 -0.018 0.000 2.320 906 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 906 Y C -0.835 175.038 175.900 -0.045 0.000 1.055 906 Y CA -1.145 56.934 58.100 -0.034 0.000 1.143 906 Y CB 0.799 39.265 38.460 0.010 0.000 1.193 906 Y HN -0.081 nan 8.280 nan 0.000 0.477 907 I N 5.720 125.727 120.570 -0.938 0.000 2.802 907 I HA 0.291 4.461 4.170 0.000 0.000 0.298 907 I C -1.163 174.282 176.117 -1.121 0.000 1.176 907 I CA -0.976 59.805 61.300 -0.865 0.000 1.025 907 I CB 1.729 39.489 38.000 -0.400 0.000 1.243 907 I HN 0.649 nan 8.210 nan 0.000 0.424 908 N N 5.896 124.182 118.700 -0.690 0.000 2.549 908 N HA 0.490 5.230 4.740 0.000 0.000 0.267 908 N C -1.240 174.115 175.510 -0.258 0.000 1.182 908 N CA 0.267 53.103 53.050 -0.356 0.000 1.019 908 N CB 0.221 38.666 38.487 -0.071 0.000 1.380 908 N HN 0.668 nan 8.380 nan 0.000 0.505 909 A N 3.059 125.701 122.820 -0.296 0.000 2.594 909 A HA 0.568 4.888 4.320 0.000 0.000 0.296 909 A C -1.286 176.127 177.584 -0.286 0.000 1.061 909 A CA -0.899 50.980 52.037 -0.264 0.000 0.689 909 A CB 0.995 19.813 19.000 -0.304 0.000 1.280 909 A HN 0.604 nan 8.150 nan 0.000 0.406 910 N N -0.166 118.383 118.700 -0.251 0.000 2.229 910 N HA 0.604 5.344 4.740 0.000 0.000 0.298 910 N C -1.544 173.840 175.510 -0.210 0.000 1.114 910 N CA -0.488 52.416 53.050 -0.244 0.000 0.776 910 N CB 1.146 39.540 38.487 -0.156 0.000 1.501 910 N HN 0.562 nan 8.380 nan 0.000 0.474 911 Y N 0.323 120.592 120.300 -0.052 0.000 2.511 911 Y HA 0.335 4.885 4.550 0.000 0.000 0.332 911 Y C 0.285 176.197 175.900 0.020 0.000 1.177 911 Y CA -0.202 57.894 58.100 -0.007 0.000 1.422 911 Y CB 0.458 38.910 38.460 -0.013 0.000 1.271 911 Y HN 0.081 nan 8.280 nan 0.000 0.550 912 V N 3.537 123.609 119.914 0.265 0.000 2.709 912 V HA 0.231 4.352 4.120 0.000 0.000 0.308 912 V C -0.582 175.717 176.094 0.342 0.000 1.062 912 V CA -1.332 61.105 62.300 0.228 0.000 0.901 912 V CB 2.038 33.973 31.823 0.187 0.000 1.003 912 V HN 0.620 nan 8.190 nan 0.000 0.425 913 D N 2.265 122.842 120.400 0.296 0.000 2.362 913 D HA 0.492 5.132 4.640 0.000 0.000 0.242 913 D C 0.449 177.110 176.300 0.602 0.000 1.132 913 D CA 0.518 54.740 54.000 0.370 0.000 0.907 913 D CB 1.665 42.715 40.800 0.416 0.000 1.195 913 D HN 0.767 nan 8.370 nan 0.000 0.429 914 G N -0.546 108.501 108.800 0.411 0.000 2.938 914 G HA2 0.285 4.245 3.960 0.000 0.000 0.258 914 G HA3 0.285 4.245 3.960 0.000 0.000 0.258 914 G C -1.162 173.881 174.900 0.238 0.000 1.356 914 G CA -0.628 44.730 45.100 0.429 0.000 1.052 914 G HN 0.396 nan 8.290 nan 0.000 0.550 915 Y N 1.368 121.634 120.300 -0.056 0.000 2.605 915 Y HA 0.113 4.663 4.550 -0.000 0.000 0.336 915 Y C 1.227 177.092 175.900 -0.057 0.000 1.111 915 Y CA -0.065 57.950 58.100 -0.141 0.000 1.422 915 Y CB -0.159 38.180 38.460 -0.202 0.000 1.193 915 Y HN 0.622 nan 8.280 nan 0.000 0.526 916 N N 4.039 122.370 118.700 -0.616 0.000 2.727 916 N HA -0.275 4.465 4.740 0.000 0.000 0.249 916 N C -1.017 174.328 175.510 -0.274 0.000 1.048 916 N CA 1.441 54.153 53.050 -0.565 0.000 0.714 916 N CB -0.674 37.241 38.487 -0.953 0.000 0.959 916 N HN 0.796 nan 8.380 nan 0.000 0.544 917 K N -0.484 119.834 120.400 -0.137 0.000 2.635 917 K HA 0.463 4.783 4.320 0.000 0.000 0.266 917 K C -0.912 175.676 176.600 -0.020 0.000 1.033 917 K CA -0.245 55.989 56.287 -0.088 0.000 0.919 917 K CB 0.766 33.202 32.500 -0.107 0.000 1.289 917 K HN 0.117 nan 8.250 nan 0.000 0.463 918 A N 3.524 126.331 122.820 -0.021 0.000 2.425 918 A HA 0.258 4.578 4.320 0.000 0.000 0.249 918 A C -0.134 177.440 177.584 -0.016 0.000 1.084 918 A CA 0.330 52.376 52.037 0.015 0.000 0.781 918 A CB -0.028 18.965 19.000 -0.011 0.000 1.019 918 A HN 0.929 nan 8.150 nan 0.000 0.490 919 K N 0.271 120.692 120.400 0.034 0.000 3.071 919 K HA -0.250 4.070 4.320 0.000 0.000 0.265 919 K C 1.000 177.602 176.600 0.003 0.000 1.060 919 K CA 0.528 56.832 56.287 0.029 0.000 0.767 919 K CB -2.063 30.325 32.500 -0.186 0.000 1.241 919 K HN 1.005 nan 8.250 nan 0.000 0.486 920 A N -0.378 122.411 122.820 -0.052 0.000 2.067 920 A HA -0.037 4.283 4.320 0.000 0.000 0.219 920 A C 0.432 177.751 177.584 -0.442 0.000 1.158 920 A CA 1.123 52.969 52.037 -0.319 0.000 0.661 920 A CB -0.103 18.588 19.000 -0.515 0.000 0.801 920 A HN 0.401 nan 8.150 nan 0.000 0.452 921 Y N -2.116 118.261 120.300 0.129 0.000 2.576 921 Y HA 0.668 5.219 4.550 0.001 0.000 0.346 921 Y C -0.294 175.664 175.900 0.097 0.000 1.018 921 Y CA -1.161 57.003 58.100 0.108 0.000 1.050 921 Y CB 1.385 39.919 38.460 0.124 0.000 1.280 921 Y HN -0.076 nan 8.280 nan 0.000 0.474 922 I N 2.149 122.836 120.570 0.195 0.000 2.355 922 I HA 0.583 4.753 4.170 0.000 0.000 0.288 922 I C -0.525 175.604 176.117 0.020 0.000 0.999 922 I CA -0.802 60.513 61.300 0.024 0.000 1.163 922 I CB 1.339 39.269 38.000 -0.115 0.000 1.316 922 I HN 0.723 nan 8.210 nan 0.000 0.454 923 A N 4.799 127.614 122.820 -0.009 0.000 2.260 923 A HA 0.745 5.065 4.320 0.000 0.000 0.308 923 A C -0.179 177.369 177.584 -0.060 0.000 1.254 923 A CA -0.219 51.805 52.037 -0.022 0.000 0.874 923 A CB 1.055 20.038 19.000 -0.028 0.000 1.153 923 A HN 0.639 nan 8.150 nan 0.000 0.527 924 T N 0.954 115.494 114.554 -0.023 0.000 2.816 924 T HA 0.489 4.839 4.350 0.000 0.000 0.299 924 T C -0.542 174.165 174.700 0.012 0.000 1.230 924 T CA -0.560 61.516 62.100 -0.040 0.000 1.007 924 T CB 1.185 70.007 68.868 -0.077 0.000 1.289 924 T HN 0.875 nan 8.240 nan 0.000 0.508 925 Q N 1.048 120.839 119.800 -0.017 0.000 2.382 925 Q HA 0.564 4.904 4.340 0.000 0.000 0.229 925 Q C 0.571 176.519 176.000 -0.086 0.000 1.006 925 Q CA -0.806 55.007 55.803 0.017 0.000 0.916 925 Q CB 0.190 28.945 28.738 0.028 0.000 1.235 925 Q HN 0.760 nan 8.270 nan 0.000 0.512 926 G N 2.358 111.145 108.800 -0.022 0.000 2.313 926 G HA2 0.231 4.191 3.960 0.000 0.000 0.250 926 G HA3 0.231 4.191 3.960 0.000 0.000 0.250 926 G C -2.204 172.550 174.900 -0.243 0.000 1.281 926 G CA -0.850 44.141 45.100 -0.182 0.000 0.917 926 G HN 0.558 nan 8.290 nan 0.000 0.501 927 P HA 0.135 nan 4.420 nan 0.000 0.269 927 P C -0.025 177.269 177.300 -0.010 0.000 1.215 927 P CA -0.166 62.765 63.100 -0.281 0.000 0.780 927 P CB 1.231 32.557 31.700 -0.622 0.000 0.898 928 L N 2.481 123.671 121.223 -0.055 0.000 2.399 928 L HA 0.281 4.621 4.340 0.000 0.000 0.265 928 L C 2.068 178.651 176.870 -0.479 0.000 1.089 928 L CA -0.647 54.106 54.840 -0.144 0.000 0.802 928 L CB 0.444 42.428 42.059 -0.125 0.000 1.180 928 L HN 0.339 nan 8.230 nan 0.000 0.454 929 K N 0.373 120.355 120.400 -0.697 0.000 2.074 929 K HA -0.194 4.126 4.320 0.000 0.000 0.209 929 K C 1.943 178.141 176.600 -0.671 0.000 1.048 929 K CA 1.907 57.479 56.287 -1.192 0.000 0.926 929 K CB -0.191 31.962 32.500 -0.578 0.000 0.713 929 K HN 0.789 nan 8.250 nan 0.000 0.444 930 S N 0.089 115.617 115.700 -0.286 0.000 2.507 930 S HA -0.098 4.372 4.470 0.000 0.000 0.235 930 S C 1.705 176.313 174.600 0.014 0.000 0.988 930 S CA 1.427 59.590 58.200 -0.061 0.000 0.944 930 S CB -0.368 62.897 63.200 0.109 0.000 0.762 930 S HN 0.419 nan 8.310 nan 0.000 0.526 931 T N -2.821 111.709 114.554 -0.039 0.000 3.084 931 T HA 0.376 4.726 4.350 0.000 0.000 0.270 931 T C 0.954 175.788 174.700 0.222 0.000 1.008 931 T CA -0.483 61.658 62.100 0.069 0.000 0.900 931 T CB -0.475 68.404 68.868 0.017 0.000 1.084 931 T HN 0.124 nan 8.240 nan 0.000 0.538 932 F N 2.993 123.000 119.950 0.094 0.000 2.095 932 F HA 0.055 4.582 4.527 0.000 0.000 0.298 932 F C 2.302 178.285 175.800 0.305 0.000 1.104 932 F CA 0.754 58.845 58.000 0.152 0.000 1.232 932 F CB -0.883 38.301 39.000 0.306 0.000 0.987 932 F HN 0.380 nan 8.300 nan 0.000 0.475 933 E N -0.048 120.457 120.200 0.508 0.000 2.051 933 E HA -0.216 4.134 4.350 0.000 0.000 0.192 933 E C 1.804 178.581 176.600 0.296 0.000 0.991 933 E CA 1.448 58.091 56.400 0.405 0.000 0.799 933 E CB -0.301 29.567 29.700 0.280 0.000 0.748 933 E HN 0.338 nan 8.360 nan 0.000 0.449 934 D N 0.409 120.938 120.400 0.215 0.000 2.123 934 D HA -0.165 4.475 4.640 0.000 0.000 0.196 934 D C 1.668 178.014 176.300 0.078 0.000 0.992 934 D CA 0.783 54.855 54.000 0.120 0.000 0.833 934 D CB -0.408 40.433 40.800 0.068 0.000 0.954 934 D HN 0.100 nan 8.370 nan 0.000 0.455 935 F N -0.302 119.595 119.950 -0.088 0.000 2.075 935 F HA -0.157 4.371 4.527 0.001 0.000 0.297 935 F C 2.040 177.656 175.800 -0.306 0.000 1.113 935 F CA 1.482 59.298 58.000 -0.308 0.000 1.218 935 F CB -0.445 38.253 39.000 -0.504 0.000 0.984 935 F HN -0.040 nan 8.300 nan 0.000 0.472 936 W N 0.462 121.792 121.300 0.049 0.000 2.402 936 W HA -0.036 4.624 4.660 -0.001 0.000 0.286 936 W C 2.739 179.271 176.519 0.021 0.000 1.221 936 W CA 1.118 58.455 57.345 -0.014 0.000 1.257 936 W CB -0.370 29.136 29.460 0.077 0.000 1.120 936 W HN -0.087 nan 8.180 nan 0.000 0.551 937 R N 0.522 121.166 120.500 0.240 0.000 2.081 937 R HA -0.189 4.151 4.340 0.000 0.000 0.235 937 R C 2.221 178.592 176.300 0.119 0.000 1.131 937 R CA 1.832 58.046 56.100 0.189 0.000 0.960 937 R CB -0.568 29.813 30.300 0.135 0.000 0.856 937 R HN 0.178 nan 8.270 nan 0.000 0.436 938 M N 0.281 119.860 119.600 -0.035 0.000 2.080 938 M HA -0.199 4.281 4.480 0.000 0.000 0.260 938 M C 1.929 178.145 176.300 -0.139 0.000 1.068 938 M CA 1.822 57.043 55.300 -0.131 0.000 1.109 938 M CB -0.124 32.310 32.600 -0.276 0.000 1.342 938 M HN 0.250 nan 8.290 nan 0.000 0.405 939 I N -0.554 119.878 120.570 -0.229 0.000 2.163 939 I HA -0.366 3.804 4.170 0.000 0.000 0.243 939 I C 2.391 178.527 176.117 0.032 0.000 1.085 939 I CA 1.693 62.893 61.300 -0.166 0.000 1.347 939 I CB -0.688 37.179 38.000 -0.222 0.000 1.044 939 I HN 0.663 nan 8.210 nan 0.000 0.408 940 W N 2.139 123.449 121.300 0.016 0.000 2.354 940 W HA -0.202 4.459 4.660 0.001 0.000 0.315 940 W C 2.312 178.842 176.519 0.019 0.000 1.206 940 W CA 1.734 59.108 57.345 0.048 0.000 1.290 940 W CB -0.241 29.264 29.460 0.075 0.000 1.152 940 W HN 0.179 nan 8.180 nan 0.000 0.489 941 E N -0.367 119.940 120.200 0.180 0.000 2.153 941 E HA -0.233 4.117 4.350 0.000 0.000 0.194 941 E C 1.947 178.532 176.600 -0.025 0.000 0.988 941 E CA 0.969 57.424 56.400 0.091 0.000 0.811 941 E CB -0.194 29.577 29.700 0.118 0.000 0.746 941 E HN 0.267 nan 8.360 nan 0.000 0.466 942 Q N 0.221 119.991 119.800 -0.049 0.000 2.360 942 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 942 Q C 0.142 176.088 176.000 -0.090 0.000 0.915 942 Q CA 0.060 55.838 55.803 -0.041 0.000 0.943 942 Q CB 0.249 28.974 28.738 -0.022 0.000 1.064 942 Q HN 0.177 nan 8.270 nan 0.000 0.511 943 N N 0.780 119.377 118.700 -0.172 0.000 2.735 943 N HA -0.129 4.611 4.740 0.000 0.000 0.248 943 N C -1.178 174.254 175.510 -0.130 0.000 1.083 943 N CA 0.794 53.716 53.050 -0.213 0.000 0.703 943 N CB -1.177 37.200 38.487 -0.183 0.000 1.005 943 N HN 0.046 nan 8.380 nan 0.000 0.550 944 T N -0.892 113.600 114.554 -0.104 0.000 2.870 944 T HA 0.459 4.809 4.350 0.000 0.000 0.300 944 T C 1.441 176.128 174.700 -0.022 0.000 0.989 944 T CA 0.329 62.391 62.100 -0.064 0.000 1.139 944 T CB 1.236 70.047 68.868 -0.095 0.000 0.920 944 T HN 0.423 nan 8.240 nan 0.000 0.537 945 G N 2.475 111.280 108.800 0.008 0.000 2.944 945 G HA2 0.297 4.257 3.960 0.000 0.000 0.220 945 G HA3 0.297 4.257 3.960 0.000 0.000 0.220 945 G C 0.146 175.112 174.900 0.110 0.000 1.100 945 G CA -0.111 45.024 45.100 0.058 0.000 0.780 945 G HN 0.546 nan 8.290 nan 0.000 0.539 946 I N 1.383 122.010 120.570 0.095 0.000 2.498 946 I HA 0.505 4.675 4.170 0.000 0.000 0.290 946 I C -0.931 175.260 176.117 0.124 0.000 1.032 946 I CA -1.368 60.021 61.300 0.148 0.000 1.073 946 I CB 1.875 39.945 38.000 0.117 0.000 1.251 946 I HN -0.136 nan 8.210 nan 0.000 0.426 947 I N 5.632 126.311 120.570 0.182 0.000 2.433 947 I HA 0.426 4.596 4.170 0.000 0.000 0.292 947 I C -0.440 175.776 176.117 0.166 0.000 1.001 947 I CA -0.923 60.471 61.300 0.157 0.000 1.119 947 I CB 2.318 40.450 38.000 0.220 0.000 1.289 947 I HN 0.106 nan 8.210 nan 0.000 0.438 948 V N 7.115 127.058 119.914 0.048 0.000 2.347 948 V HA 0.397 4.517 4.120 0.000 0.000 0.280 948 V C -0.116 175.921 176.094 -0.096 0.000 1.021 948 V CA -0.469 61.816 62.300 -0.024 0.000 0.847 948 V CB 1.501 33.074 31.823 -0.417 0.000 0.990 948 V HN 0.696 nan 8.190 nan 0.000 0.444 949 M N 6.934 126.520 119.600 -0.024 0.000 2.243 949 M HA 0.608 5.088 4.480 0.000 0.000 0.324 949 M C -0.989 175.257 176.300 -0.090 0.000 1.031 949 M CA -0.333 54.730 55.300 -0.395 0.000 0.949 949 M CB 1.228 33.603 32.600 -0.375 0.000 1.615 949 M HN 0.574 nan 8.290 nan 0.000 0.430 950 I N 4.166 124.616 120.570 -0.199 0.000 3.064 950 I HA 0.308 4.478 4.170 0.000 0.000 0.340 950 I C -0.348 175.722 176.117 -0.079 0.000 1.405 950 I CA -0.181 61.069 61.300 -0.083 0.000 0.912 950 I CB 0.653 38.521 38.000 -0.220 0.000 1.993 950 I HN 0.719 nan 8.210 nan 0.000 0.547 951 T N 0.168 114.766 114.554 0.074 0.000 2.830 951 T HA 0.353 4.703 4.350 0.000 0.000 0.322 951 T C -1.204 173.670 174.700 0.289 0.000 1.501 951 T CA -0.520 61.653 62.100 0.121 0.000 1.036 951 T CB 1.985 70.902 68.868 0.082 0.000 1.379 951 T HN 0.141 nan 8.240 nan 0.000 0.493 952 N N 1.766 120.617 118.700 0.250 0.000 2.476 952 N HA 0.444 5.184 4.740 0.000 0.000 0.275 952 N C 1.475 177.123 175.510 0.231 0.000 1.190 952 N CA -0.515 52.705 53.050 0.283 0.000 0.977 952 N CB 1.315 39.916 38.487 0.192 0.000 1.200 952 N HN 0.537 nan 8.380 nan 0.000 0.515 953 L N 0.250 121.609 121.223 0.228 0.000 2.017 953 L HA -0.026 4.314 4.340 0.000 0.000 0.208 953 L C 0.451 177.396 176.870 0.124 0.000 1.073 953 L CA 1.031 55.973 54.840 0.170 0.000 0.745 953 L CB -0.052 42.086 42.059 0.132 0.000 0.894 953 L HN 0.178 nan 8.230 nan 0.000 0.432 954 V N -0.273 119.707 119.914 0.110 0.000 2.588 954 V HA 0.310 4.430 4.120 0.000 0.000 0.304 954 V C -0.768 175.379 176.094 0.089 0.000 1.042 954 V CA -0.715 61.637 62.300 0.086 0.000 0.877 954 V CB 1.974 33.836 31.823 0.064 0.000 0.996 954 V HN 0.128 nan 8.190 nan 0.000 0.425 955 E N 3.142 123.393 120.200 0.085 0.000 2.244 955 E HA 0.432 4.782 4.350 0.000 0.000 0.260 955 E C -0.644 175.997 176.600 0.067 0.000 0.884 955 E CA -1.057 55.393 56.400 0.083 0.000 0.777 955 E CB 1.674 31.431 29.700 0.096 0.000 1.197 955 E HN 0.539 nan 8.360 nan 0.000 0.416 956 K N 1.902 122.337 120.400 0.058 0.000 3.156 956 K HA -0.278 4.042 4.320 0.000 0.000 0.266 956 K C 0.517 177.143 176.600 0.043 0.000 0.966 956 K CA 1.197 57.512 56.287 0.046 0.000 0.719 956 K CB -1.857 30.670 32.500 0.045 0.000 1.333 956 K HN 1.026 nan 8.250 nan 0.000 0.468 957 G N -0.753 108.072 108.800 0.042 0.000 2.184 957 G HA2 -0.366 3.594 3.960 0.000 0.000 0.264 957 G HA3 -0.366 3.594 3.960 0.000 0.000 0.264 957 G C 0.051 174.975 174.900 0.041 0.000 0.975 957 G CA 0.549 45.671 45.100 0.037 0.000 0.642 957 G HN 0.478 nan 8.290 nan 0.000 0.536 958 R N 0.067 120.597 120.500 0.051 0.000 2.294 958 R HA 0.494 4.834 4.340 0.000 0.000 0.319 958 R C 0.420 176.759 176.300 0.065 0.000 0.984 958 R CA -0.914 55.222 56.100 0.059 0.000 0.861 958 R CB 1.051 31.395 30.300 0.074 0.000 1.104 958 R HN 0.214 nan 8.270 nan 0.000 0.451 959 R N 2.314 122.845 120.500 0.052 0.000 2.449 959 R HA 0.004 4.344 4.340 0.000 0.000 0.296 959 R C 0.377 176.718 176.300 0.067 0.000 1.047 959 R CA 0.437 56.567 56.100 0.049 0.000 1.018 959 R CB 0.535 30.847 30.300 0.020 0.000 0.962 959 R HN 0.429 nan 8.270 nan 0.000 0.428 960 K N 2.716 123.172 120.400 0.094 0.000 2.365 960 K HA 0.157 4.477 4.320 0.000 0.000 0.195 960 K C -0.162 176.513 176.600 0.125 0.000 1.079 960 K CA 0.290 56.654 56.287 0.129 0.000 0.979 960 K CB 0.361 32.944 32.500 0.138 0.000 0.929 960 K HN 0.561 nan 8.250 nan 0.000 0.523 961 C N 1.415 120.787 119.300 0.120 0.000 3.241 961 C HA 0.372 4.832 4.460 0.000 0.000 0.348 961 C C -1.737 173.334 174.990 0.136 0.000 1.180 961 C CA -0.882 58.220 59.018 0.141 0.000 1.273 961 C CB 1.181 29.065 27.740 0.240 0.000 1.620 961 C HN 0.286 nan 8.230 nan 0.000 0.510 962 D N 2.195 122.696 120.400 0.168 0.000 2.229 962 D HA 0.231 4.871 4.640 0.000 0.000 0.249 962 D C -0.475 175.945 176.300 0.200 0.000 1.027 962 D CA 0.065 54.193 54.000 0.213 0.000 0.923 962 D CB 1.468 42.424 40.800 0.259 0.000 1.174 962 D HN 0.696 nan 8.370 nan 0.000 0.443 963 Q N 1.730 121.523 119.800 -0.011 0.000 2.324 963 Q HA 0.011 4.351 4.340 0.000 0.000 0.257 963 Q C -0.241 175.374 176.000 -0.643 0.000 1.080 963 Q CA -0.316 55.144 55.803 -0.572 0.000 0.907 963 Q CB 0.077 28.343 28.738 -0.785 0.000 1.274 963 Q HN 0.547 nan 8.270 nan 0.000 0.434 964 Y N 2.609 122.475 120.300 -0.724 0.000 2.461 964 Y HA 0.294 4.844 4.550 -0.000 0.000 0.277 964 Y C -0.885 174.771 175.900 -0.407 0.000 1.182 964 Y CA -1.241 56.126 58.100 -1.222 0.000 1.276 964 Y CB -0.369 37.353 38.460 -1.229 0.000 1.087 964 Y HN 0.457 nan 8.280 nan 0.000 0.519 965 W N 0.164 121.221 121.300 -0.406 0.000 2.950 965 W HA 0.778 5.438 4.660 0.000 0.000 0.340 965 W C -3.176 173.374 176.519 0.053 0.000 1.139 965 W CA -3.248 54.006 57.345 -0.151 0.000 1.188 965 W CB 0.791 30.082 29.460 -0.281 0.000 1.426 965 W HN -0.318 nan 8.180 nan 0.000 0.531 966 P HA 0.065 nan 4.420 nan 0.000 0.276 966 P C 0.666 178.101 177.300 0.224 0.000 1.243 966 P CA 0.247 63.450 63.100 0.173 0.000 0.768 966 P CB 1.649 33.478 31.700 0.215 0.000 0.856 967 T N 1.947 116.524 114.554 0.038 0.000 2.759 967 T HA -0.127 4.223 4.350 0.000 0.000 0.269 967 T C 0.768 175.551 174.700 0.139 0.000 1.042 967 T CA 1.409 63.560 62.100 0.084 0.000 1.140 967 T CB -0.138 68.731 68.868 0.003 0.000 0.864 967 T HN 0.650 nan 8.240 nan 0.000 0.455 968 E N -0.365 119.898 120.200 0.106 0.000 2.423 968 E HA 0.394 4.744 4.350 0.000 0.000 0.280 968 E C -0.679 175.969 176.600 0.079 0.000 1.030 968 E CA -1.041 55.415 56.400 0.093 0.000 0.812 968 E CB 1.081 30.815 29.700 0.056 0.000 1.313 968 E HN -0.053 nan 8.360 nan 0.000 0.456 969 N N -0.251 118.490 118.700 0.069 0.000 1.175 969 N HA -0.188 4.552 4.740 0.000 0.000 0.114 969 N C -0.649 174.904 175.510 0.070 0.000 0.804 969 N CA 1.450 54.532 53.050 0.053 0.000 0.858 969 N CB -1.261 37.241 38.487 0.025 0.000 1.032 969 N HN 0.609 nan 8.380 nan 0.000 0.617 970 S N 0.453 116.171 115.700 0.030 0.000 2.568 970 S HA 0.605 5.075 4.470 0.000 0.000 0.302 970 S C -0.432 174.135 174.600 -0.055 0.000 1.082 970 S CA -0.552 57.651 58.200 0.005 0.000 1.009 970 S CB 2.700 65.888 63.200 -0.019 0.000 1.069 970 S HN 0.519 nan 8.310 nan 0.000 0.500 971 E N 0.898 121.025 120.200 -0.121 0.000 2.340 971 E HA 0.388 4.738 4.350 0.000 0.000 0.273 971 E C -1.491 174.804 176.600 -0.509 0.000 0.891 971 E CA -0.566 55.640 56.400 -0.322 0.000 0.757 971 E CB 1.532 30.997 29.700 -0.392 0.000 1.231 971 E HN 0.560 nan 8.360 nan 0.000 0.439 972 E N 2.890 122.761 120.200 -0.548 0.000 2.156 972 E HA 0.297 4.647 4.350 0.000 0.000 0.279 972 E C -1.283 174.973 176.600 -0.572 0.000 0.965 972 E CA -0.637 55.508 56.400 -0.424 0.000 0.789 972 E CB 0.610 30.179 29.700 -0.218 0.000 1.098 972 E HN 0.494 nan 8.360 nan 0.000 0.397 973 Y N 3.646 123.912 120.300 -0.056 0.000 2.686 973 Y HA 0.372 4.922 4.550 -0.000 0.000 0.331 973 Y C 0.937 176.881 175.900 0.074 0.000 0.996 973 Y CA -0.009 58.135 58.100 0.073 0.000 1.293 973 Y CB 1.431 39.988 38.460 0.162 0.000 1.092 973 Y HN 0.899 nan 8.280 nan 0.000 0.524 974 G N 2.367 111.254 108.800 0.145 0.000 2.596 974 G HA2 -0.396 3.564 3.960 0.000 0.000 0.304 974 G HA3 -0.396 3.564 3.960 0.000 0.000 0.304 974 G C 0.830 175.744 174.900 0.023 0.000 1.189 974 G CA 0.627 45.781 45.100 0.090 0.000 0.986 974 G HN 0.552 nan 8.290 nan 0.000 0.548 975 N N 1.292 119.991 118.700 -0.001 0.000 2.322 975 N HA 0.201 4.941 4.740 0.000 0.000 0.194 975 N C 0.270 175.701 175.510 -0.131 0.000 1.126 975 N CA 0.430 53.434 53.050 -0.077 0.000 0.845 975 N CB 0.331 38.753 38.487 -0.109 0.000 0.976 975 N HN 0.418 nan 8.380 nan 0.000 0.475 976 I N 1.831 122.365 120.570 -0.061 0.000 2.339 976 I HA 0.359 4.529 4.170 0.000 0.000 0.290 976 I C 0.240 176.299 176.117 -0.098 0.000 0.994 976 I CA -0.696 60.552 61.300 -0.088 0.000 1.191 976 I CB 1.135 39.157 38.000 0.038 0.000 1.343 976 I HN -0.213 nan 8.210 nan 0.000 0.458 977 I N 6.548 127.041 120.570 -0.127 0.000 2.321 977 I HA 0.354 4.524 4.170 0.000 0.000 0.291 977 I C -0.247 175.790 176.117 -0.133 0.000 0.998 977 I CA -0.757 60.466 61.300 -0.129 0.000 1.227 977 I CB 1.821 39.763 38.000 -0.097 0.000 1.368 977 I HN 0.152 nan 8.210 nan 0.000 0.466 978 V N 5.313 125.124 119.914 -0.171 0.000 2.417 978 V HA 0.381 4.501 4.120 0.000 0.000 0.291 978 V C 0.059 176.161 176.094 0.013 0.000 1.024 978 V CA -0.372 61.817 62.300 -0.185 0.000 0.861 978 V CB 1.728 33.230 31.823 -0.535 0.000 0.985 978 V HN 0.712 nan 8.190 nan 0.000 0.436 979 T N 5.914 120.545 114.554 0.128 0.000 2.792 979 T HA 0.466 4.816 4.350 0.000 0.000 0.280 979 T C -0.462 174.429 174.700 0.318 0.000 0.990 979 T CA -0.343 61.865 62.100 0.180 0.000 0.960 979 T CB 1.358 70.290 68.868 0.106 0.000 0.939 979 T HN 0.451 nan 8.240 nan 0.000 0.439 980 L N 4.407 125.814 121.223 0.306 0.000 2.418 980 L HA 0.333 4.673 4.340 0.000 0.000 0.274 980 L C 0.971 177.860 176.870 0.031 0.000 1.135 980 L CA 0.484 55.428 54.840 0.173 0.000 0.870 980 L CB 0.282 42.454 42.059 0.189 0.000 1.154 980 L HN 0.430 nan 8.230 nan 0.000 0.462 981 K N 2.405 122.764 120.400 -0.068 0.000 2.287 981 K HA 0.291 4.611 4.320 0.000 0.000 0.199 981 K C 0.147 176.703 176.600 -0.074 0.000 1.061 981 K CA 0.826 57.087 56.287 -0.044 0.000 0.976 981 K CB 0.166 32.653 32.500 -0.022 0.000 0.898 981 K HN 0.747 nan 8.250 nan 0.000 0.492 982 S N -0.488 115.127 115.700 -0.142 0.000 2.565 982 S HA 0.542 5.012 4.470 0.000 0.000 0.269 982 S C -0.953 173.547 174.600 -0.166 0.000 1.153 982 S CA -0.752 57.377 58.200 -0.118 0.000 0.835 982 S CB 2.346 65.493 63.200 -0.089 0.000 1.122 982 S HN -0.070 nan 8.310 nan 0.000 0.462 983 T N 1.925 116.408 114.554 -0.118 0.000 2.928 983 T HA 0.546 4.896 4.350 0.000 0.000 0.296 983 T C -1.331 173.306 174.700 -0.105 0.000 1.000 983 T CA -0.758 61.273 62.100 -0.115 0.000 0.989 983 T CB 1.340 70.166 68.868 -0.070 0.000 1.005 983 T HN 0.656 nan 8.240 nan 0.000 0.442 984 K N 3.021 123.352 120.400 -0.115 0.000 2.413 984 K HA 0.568 4.888 4.320 0.000 0.000 0.257 984 K C -0.750 175.719 176.600 -0.219 0.000 0.946 984 K CA -0.910 55.280 56.287 -0.162 0.000 0.823 984 K CB 1.675 34.106 32.500 -0.115 0.000 1.109 984 K HN 0.373 nan 8.250 nan 0.000 0.427 985 I N 3.945 124.335 120.570 -0.300 0.000 2.321 985 I HA 0.278 4.448 4.170 0.000 0.000 0.291 985 I C 0.067 175.900 176.117 -0.474 0.000 0.998 985 I CA -0.552 60.579 61.300 -0.281 0.000 1.227 985 I CB 0.702 38.595 38.000 -0.178 0.000 1.368 985 I HN 0.626 nan 8.210 nan 0.000 0.466 986 H N 2.868 121.730 119.070 -0.346 0.000 2.693 986 H HA 0.581 5.137 4.556 -0.000 0.000 0.348 986 H C 1.018 176.189 175.328 -0.261 0.000 1.222 986 H CA -0.400 55.424 56.048 -0.373 0.000 1.270 986 H CB 1.430 30.741 29.762 -0.752 0.000 1.798 986 H HN 0.612 nan 8.280 nan 0.000 0.592 987 A N 0.031 122.834 122.820 -0.029 0.000 1.902 987 A HA -0.145 4.175 4.320 0.000 0.000 0.217 987 A C 1.561 179.101 177.584 -0.074 0.000 1.181 987 A CA 2.001 54.014 52.037 -0.040 0.000 0.623 987 A CB -0.802 18.199 19.000 0.001 0.000 0.818 987 A HN 0.702 nan 8.150 nan 0.000 0.443 988 C N -2.599 116.673 119.300 -0.046 0.000 3.228 988 C HA 0.502 4.962 4.460 0.000 0.000 0.290 988 C C 0.111 174.917 174.990 -0.307 0.000 1.301 988 C CA 0.023 58.929 59.018 -0.188 0.000 1.703 988 C CB -1.579 26.123 27.740 -0.064 0.000 2.141 988 C HN 0.674 nan 8.230 nan 0.000 0.656 989 Y N -2.271 117.932 120.300 -0.161 0.000 2.689 989 Y HA 0.684 5.234 4.550 -0.000 0.000 0.333 989 Y C -0.798 175.153 175.900 0.084 0.000 1.208 989 Y CA -1.091 56.959 58.100 -0.084 0.000 1.055 989 Y CB 0.442 39.032 38.460 0.215 0.000 1.304 989 Y HN -0.237 nan 8.280 nan 0.000 0.455 990 T N 1.842 116.497 114.554 0.169 0.000 2.876 990 T HA 0.647 4.997 4.350 0.000 0.000 0.289 990 T C -1.454 173.358 174.700 0.187 0.000 1.014 990 T CA -0.721 61.423 62.100 0.073 0.000 0.986 990 T CB 1.801 70.661 68.868 -0.013 0.000 1.021 990 T HN 0.612 nan 8.240 nan 0.000 0.458 991 V N 3.718 123.662 119.914 0.050 0.000 2.409 991 V HA 0.536 4.656 4.120 0.000 0.000 0.291 991 V C -0.100 175.885 176.094 -0.181 0.000 1.020 991 V CA -0.882 61.340 62.300 -0.130 0.000 0.848 991 V CB 1.393 33.086 31.823 -0.218 0.000 0.990 991 V HN 0.698 nan 8.190 nan 0.000 0.430 992 R N 3.563 123.916 120.500 -0.245 0.000 2.437 992 R HA 0.599 4.939 4.340 0.000 0.000 0.310 992 R C -0.419 175.575 176.300 -0.509 0.000 0.955 992 R CA -0.791 55.061 56.100 -0.414 0.000 0.851 992 R CB 2.542 32.524 30.300 -0.529 0.000 1.161 992 R HN 0.671 nan 8.270 nan 0.000 0.446 993 R N 3.369 123.577 120.500 -0.487 0.000 2.346 993 R HA 0.371 4.711 4.340 0.000 0.000 0.311 993 R C -1.245 174.775 176.300 -0.466 0.000 0.983 993 R CA -0.222 55.690 56.100 -0.313 0.000 0.880 993 R CB 0.643 30.863 30.300 -0.135 0.000 1.100 993 R HN 0.361 nan 8.270 nan 0.000 0.453 994 F N 1.108 121.116 119.950 0.097 0.000 2.561 994 F HA 0.401 4.928 4.527 -0.000 0.000 0.321 994 F C 0.351 176.212 175.800 0.102 0.000 1.065 994 F CA -0.784 57.282 58.000 0.109 0.000 0.934 994 F CB 2.367 41.463 39.000 0.161 0.000 1.215 994 F HN 0.366 nan 8.300 nan 0.000 0.471 995 S N 3.013 118.878 115.700 0.275 0.000 2.462 995 S HA 0.753 5.223 4.470 0.000 0.000 0.294 995 S C -0.700 174.010 174.600 0.183 0.000 1.144 995 S CA -0.604 57.715 58.200 0.199 0.000 1.088 995 S CB 0.172 63.452 63.200 0.133 0.000 1.009 995 S HN 0.532 nan 8.310 nan 0.000 0.484 996 I N 2.443 123.131 120.570 0.197 0.000 2.530 996 I HA 0.737 4.907 4.170 0.000 0.000 0.297 996 I C -0.568 175.670 176.117 0.202 0.000 1.011 996 I CA -1.037 60.356 61.300 0.155 0.000 1.107 996 I CB 1.798 39.917 38.000 0.200 0.000 1.285 996 I HN 0.556 nan 8.210 nan 0.000 0.436 997 R N 3.908 124.444 120.500 0.061 0.000 2.513 997 R HA 0.356 4.696 4.340 0.000 0.000 0.301 997 R C -1.122 175.030 176.300 -0.247 0.000 0.968 997 R CA -0.650 55.437 56.100 -0.021 0.000 0.872 997 R CB 1.314 31.603 30.300 -0.018 0.000 1.177 997 R HN 0.795 nan 8.270 nan 0.000 0.444 998 N N 2.166 120.530 118.700 -0.561 0.000 2.420 998 N HA -0.003 4.737 4.740 0.000 0.000 0.249 998 N C 0.590 175.875 175.510 -0.375 0.000 1.033 998 N CA 0.068 52.666 53.050 -0.754 0.000 0.944 998 N CB 1.723 39.254 38.487 -1.592 0.000 1.113 998 N HN 0.746 nan 8.380 nan 0.000 0.502 999 T N 0.630 115.032 114.554 -0.253 0.000 3.051 999 T HA -0.002 4.348 4.350 0.000 0.000 0.269 999 T C 0.788 175.414 174.700 -0.124 0.000 1.127 999 T CA 0.927 62.938 62.100 -0.148 0.000 1.107 999 T CB 0.067 68.870 68.868 -0.109 0.000 0.898 999 T HN 0.247 nan 8.240 nan 0.000 0.517 1000 K N 0.690 120.994 120.400 -0.160 0.000 2.358 1000 K HA 0.465 4.785 4.320 0.000 0.000 0.200 1000 K C 0.324 176.879 176.600 -0.075 0.000 1.030 1000 K CA -0.169 56.057 56.287 -0.101 0.000 1.097 1000 K CB 0.389 32.834 32.500 -0.091 0.000 0.862 1000 K HN 0.341 nan 8.250 nan 0.000 0.534 1015 E N 0.401 120.777 120.200 0.293 0.000 2.266 1015 E HA 0.569 4.919 4.350 0.000 0.000 0.268 1015 E C -1.013 175.734 176.600 0.245 0.000 0.879 1015 E CA -0.636 55.924 56.400 0.267 0.000 0.762 1015 E CB 2.660 32.451 29.700 0.152 0.000 1.199 1015 E HN 0.144 nan 8.360 nan 0.000 0.422 1016 R N 0.804 121.461 120.500 0.262 0.000 2.808 1016 R HA 0.497 4.837 4.340 0.000 0.000 0.272 1016 R C -1.079 175.321 176.300 0.167 0.000 0.995 1016 R CA -0.952 55.240 56.100 0.153 0.000 0.917 1016 R CB 2.034 32.370 30.300 0.060 0.000 1.217 1016 R HN 0.222 nan 8.270 nan 0.000 0.471 1017 V N 2.337 122.328 119.914 0.128 0.000 2.465 1017 V HA 0.321 4.441 4.120 0.000 0.000 0.279 1017 V C -0.260 175.945 176.094 0.185 0.000 1.045 1017 V CA -0.415 61.975 62.300 0.150 0.000 0.938 1017 V CB 1.578 33.466 31.823 0.108 0.000 0.986 1017 V HN 0.402 nan 8.190 nan 0.000 0.467 1018 V N 6.538 126.616 119.914 0.272 0.000 2.531 1018 V HA 0.523 4.643 4.120 0.000 0.000 0.301 1018 V C -0.371 175.939 176.094 0.360 0.000 1.034 1018 V CA -0.442 62.053 62.300 0.325 0.000 0.865 1018 V CB 1.876 33.968 31.823 0.448 0.000 0.995 1018 V HN 0.674 nan 8.190 nan 0.000 0.424 1019 I N 4.114 124.845 120.570 0.269 0.000 2.378 1019 I HA 0.464 4.634 4.170 0.000 0.000 0.291 1019 I C -0.083 176.176 176.117 0.236 0.000 0.992 1019 I CA -0.299 61.114 61.300 0.188 0.000 1.154 1019 I CB 1.679 39.761 38.000 0.137 0.000 1.315 1019 I HN 0.607 nan 8.210 nan 0.000 0.448 1020 Q N 6.020 125.926 119.800 0.176 0.000 2.325 1020 Q HA 0.345 4.685 4.340 0.000 0.000 0.262 1020 Q C -1.809 174.218 176.000 0.045 0.000 0.968 1020 Q CA -0.698 55.222 55.803 0.196 0.000 0.877 1020 Q CB 1.176 30.064 28.738 0.250 0.000 1.253 1020 Q HN 0.523 nan 8.270 nan 0.000 0.448 1021 Y N 3.009 123.416 120.300 0.179 0.000 2.404 1021 Y HA 0.187 4.737 4.550 -0.001 0.000 0.344 1021 Y C -0.268 175.944 175.900 0.521 0.000 0.970 1021 Y CA -0.386 57.894 58.100 0.300 0.000 1.180 1021 Y CB 0.768 39.231 38.460 0.004 0.000 1.138 1021 Y HN 0.575 nan 8.280 nan 0.000 0.510 1022 H N 4.443 123.796 119.070 0.471 0.000 2.638 1022 H HA 0.215 4.771 4.556 -0.000 0.000 0.303 1022 H C -1.413 174.076 175.328 0.270 0.000 1.034 1022 H CA -0.897 55.317 56.048 0.277 0.000 1.225 1022 H CB 0.587 30.376 29.762 0.044 0.000 1.394 1022 H HN 0.738 nan 8.280 nan 0.000 0.477 1023 Y N 4.741 125.095 120.300 0.090 0.000 2.336 1023 Y HA 0.041 4.591 4.550 -0.000 0.000 0.335 1023 Y C 0.948 176.786 175.900 -0.104 0.000 1.046 1023 Y CA 0.377 58.276 58.100 -0.335 0.000 1.198 1023 Y CB 1.114 39.062 38.460 -0.853 0.000 1.182 1023 Y HN 0.740 nan 8.280 nan 0.000 0.502 1024 T N 0.365 114.595 114.554 -0.540 0.000 3.040 1024 T HA 0.118 4.468 4.350 0.000 0.000 0.266 1024 T C 0.552 175.108 174.700 -0.239 0.000 1.005 1024 T CA -0.048 61.839 62.100 -0.356 0.000 0.906 1024 T CB 0.272 68.908 68.868 -0.388 0.000 1.082 1024 T HN 0.603 nan 8.240 nan 0.000 0.531 1025 Q N 0.032 119.588 119.800 -0.407 0.000 2.155 1025 Q HA 0.185 4.525 4.340 0.000 0.000 0.220 1025 Q C -0.541 175.556 176.000 0.161 0.000 0.819 1025 Q CA -0.448 55.273 55.803 -0.138 0.000 1.032 1025 Q CB 0.393 28.999 28.738 -0.219 0.000 1.151 1025 Q HN 0.613 nan 8.270 nan 0.000 0.487 1026 W N 4.935 126.354 121.300 0.198 0.000 2.251 1026 W HA 0.115 4.775 4.660 -0.000 0.000 0.327 1026 W C -2.237 174.312 176.519 0.051 0.000 1.361 1026 W CA -1.135 56.305 57.345 0.158 0.000 1.234 1026 W CB 0.581 30.107 29.460 0.111 0.000 1.212 1026 W HN 0.002 nan 8.180 nan 0.000 0.557 1027 P HA -0.044 nan 4.420 nan 0.000 0.269 1027 P C 0.394 177.807 177.300 0.187 0.000 1.215 1027 P CA 0.290 63.427 63.100 0.061 0.000 0.780 1027 P CB 1.065 32.721 31.700 -0.073 0.000 0.898 1028 D N 0.539 121.010 120.400 0.119 0.000 2.219 1028 D HA -0.025 4.615 4.640 0.000 0.000 0.205 1028 D C 0.768 177.130 176.300 0.103 0.000 0.970 1028 D CA 1.657 55.727 54.000 0.116 0.000 0.851 1028 D CB 0.109 40.955 40.800 0.076 0.000 0.943 1028 D HN 0.387 nan 8.370 nan 0.000 0.488 1029 M N -0.850 118.796 119.600 0.077 0.000 2.464 1029 M HA 0.438 4.918 4.480 0.000 0.000 0.308 1029 M C 0.558 176.883 176.300 0.042 0.000 1.127 1029 M CA -0.370 54.963 55.300 0.056 0.000 0.913 1029 M CB 2.986 35.602 32.600 0.027 0.000 1.689 1029 M HN 0.117 nan 8.290 nan 0.000 0.445 1030 G N 1.196 110.025 108.800 0.047 0.000 2.598 1030 G HA2 -0.135 3.825 3.960 0.000 0.000 0.244 1030 G HA3 -0.135 3.825 3.960 0.000 0.000 0.244 1030 G C -0.820 174.083 174.900 0.005 0.000 1.302 1030 G CA -0.338 44.767 45.100 0.009 0.000 0.903 1030 G HN 1.196 nan 8.290 nan 0.000 0.575 1031 V N -2.638 117.184 119.914 -0.154 0.000 2.994 1031 V HA 0.851 4.972 4.120 0.000 0.000 0.318 1031 V C -2.165 173.529 176.094 -0.667 0.000 1.085 1031 V CA -1.893 60.124 62.300 -0.471 0.000 0.998 1031 V CB 1.572 33.120 31.823 -0.457 0.000 1.063 1031 V HN 0.800 nan 8.190 nan 0.000 0.447 1032 P HA 0.127 nan 4.420 nan 0.000 0.266 1032 P C 0.621 177.741 177.300 -0.299 0.000 1.195 1032 P CA 0.250 62.946 63.100 -0.673 0.000 0.768 1032 P CB 0.562 31.819 31.700 -0.738 0.000 0.838 1033 E N 1.717 121.793 120.200 -0.206 0.000 2.106 1033 E HA -0.159 4.191 4.350 0.000 0.000 0.192 1033 E C -0.357 175.988 176.600 -0.426 0.000 0.984 1033 E CA 1.058 57.280 56.400 -0.297 0.000 0.806 1033 E CB 0.017 29.523 29.700 -0.322 0.000 0.750 1033 E HN 0.447 nan 8.360 nan 0.000 0.458 1034 Y N -1.216 119.108 120.300 0.040 0.000 2.341 1034 Y HA 0.445 4.995 4.550 -0.000 0.000 0.338 1034 Y C 0.651 176.631 175.900 0.134 0.000 0.965 1034 Y CA -0.312 57.830 58.100 0.069 0.000 1.108 1034 Y CB 1.914 40.401 38.460 0.044 0.000 1.180 1034 Y HN -0.038 nan 8.280 nan 0.000 0.458 1035 A N 2.647 125.606 122.820 0.231 0.000 2.014 1035 A HA -0.095 4.225 4.320 0.000 0.000 0.218 1035 A C 1.976 179.648 177.584 0.147 0.000 1.163 1035 A CA 0.842 52.964 52.037 0.141 0.000 0.652 1035 A CB -0.400 18.483 19.000 -0.195 0.000 0.808 1035 A HN 0.840 nan 8.150 nan 0.000 0.449 1036 L N 1.020 122.334 121.223 0.152 0.000 1.997 1036 L HA -0.125 4.215 4.340 0.000 0.000 0.216 1036 L C -0.587 176.380 176.870 0.161 0.000 1.074 1036 L CA 2.943 57.856 54.840 0.122 0.000 0.763 1036 L CB -1.214 40.904 42.059 0.097 0.000 0.890 1036 L HN 0.234 nan 8.230 nan 0.000 0.434 1037 P HA -0.114 nan 4.420 nan 0.000 0.218 1037 P C 2.016 179.532 177.300 0.360 0.000 1.149 1037 P CA 1.417 64.696 63.100 0.297 0.000 0.817 1037 P CB -0.060 31.833 31.700 0.322 0.000 0.785 1038 V N 0.333 120.399 119.914 0.254 0.000 2.307 1038 V HA -0.206 3.914 4.120 0.000 0.000 0.245 1038 V C 2.798 179.007 176.094 0.192 0.000 1.045 1038 V CA 1.430 63.821 62.300 0.151 0.000 1.024 1038 V CB -1.274 30.648 31.823 0.165 0.000 0.651 1038 V HN 0.003 nan 8.190 nan 0.000 0.449 1039 L N -0.180 121.119 121.223 0.126 0.000 2.013 1039 L HA -0.240 4.100 4.340 0.000 0.000 0.212 1039 L C 2.662 179.566 176.870 0.056 0.000 1.073 1039 L CA 2.174 57.045 54.840 0.052 0.000 0.753 1039 L CB -1.007 41.063 42.059 0.018 0.000 0.890 1039 L HN 0.370 nan 8.230 nan 0.000 0.432 1040 T N -0.434 114.187 114.554 0.112 0.000 2.708 1040 T HA -0.239 4.111 4.350 0.000 0.000 0.266 1040 T C 1.576 176.304 174.700 0.047 0.000 1.037 1040 T CA 1.642 63.803 62.100 0.100 0.000 1.146 1040 T CB -0.400 68.572 68.868 0.173 0.000 0.865 1040 T HN 0.249 nan 8.240 nan 0.000 0.435 1041 F N 1.981 121.881 119.950 -0.082 0.000 2.095 1041 F HA -0.153 4.375 4.527 0.001 0.000 0.298 1041 F C 2.245 177.963 175.800 -0.136 0.000 1.104 1041 F CA 0.905 58.748 58.000 -0.261 0.000 1.232 1041 F CB -0.718 38.259 39.000 -0.038 0.000 0.987 1041 F HN -0.087 nan 8.300 nan 0.000 0.475 1042 V N 0.934 120.839 119.914 -0.015 0.000 2.287 1042 V HA -0.341 3.779 4.120 0.000 0.000 0.248 1042 V C 2.532 178.472 176.094 -0.256 0.000 1.053 1042 V CA 2.445 64.626 62.300 -0.199 0.000 1.027 1042 V CB -0.780 30.898 31.823 -0.242 0.000 0.646 1042 V HN 0.284 nan 8.190 nan 0.000 0.447 1043 R N -0.420 119.975 120.500 -0.174 0.000 2.083 1043 R HA -0.131 4.209 4.340 0.000 0.000 0.237 1043 R C 2.569 178.755 176.300 -0.189 0.000 1.137 1043 R CA 1.677 57.686 56.100 -0.151 0.000 0.951 1043 R CB -0.338 29.910 30.300 -0.086 0.000 0.851 1043 R HN 0.480 nan 8.270 nan 0.000 0.434 1044 R N -0.006 120.356 120.500 -0.230 0.000 2.073 1044 R HA -0.053 4.287 4.340 0.000 0.000 0.229 1044 R C 2.549 178.538 176.300 -0.518 0.000 1.120 1044 R CA 1.640 57.601 56.100 -0.232 0.000 0.967 1044 R CB -0.201 30.038 30.300 -0.101 0.000 0.862 1044 R HN 0.289 nan 8.270 nan 0.000 0.436 1045 S N -0.028 115.153 115.700 -0.866 0.000 2.383 1045 S HA -0.113 4.357 4.470 0.000 0.000 0.227 1045 S C 2.109 176.368 174.600 -0.568 0.000 1.026 1045 S CA 1.407 58.834 58.200 -1.287 0.000 0.981 1045 S CB -0.148 62.297 63.200 -1.258 0.000 0.818 1045 S HN 0.163 nan 8.310 nan 0.000 0.472 1046 S N 1.961 117.476 115.700 -0.309 0.000 2.368 1046 S HA 0.075 4.545 4.470 0.000 0.000 0.224 1046 S C 2.130 176.650 174.600 -0.134 0.000 1.029 1046 S CA 1.080 59.195 58.200 -0.142 0.000 0.988 1046 S CB -0.894 62.230 63.200 -0.128 0.000 0.838 1046 S HN 0.771 nan 8.310 nan 0.000 0.462 1047 A N 0.750 123.479 122.820 -0.152 0.000 2.070 1047 A HA 0.237 4.557 4.320 0.000 0.000 0.220 1047 A C 2.185 179.730 177.584 -0.066 0.000 1.159 1047 A CA 1.577 53.559 52.037 -0.091 0.000 0.656 1047 A CB -0.860 18.097 19.000 -0.071 0.000 0.800 1047 A HN 0.681 nan 8.150 nan 0.000 0.453 1048 A N -0.689 122.068 122.820 -0.104 0.000 2.167 1048 A HA 0.076 4.396 4.320 0.000 0.000 0.214 1048 A C 1.457 179.043 177.584 0.002 0.000 1.151 1048 A CA 0.131 52.159 52.037 -0.015 0.000 0.735 1048 A CB -0.306 18.710 19.000 0.027 0.000 0.802 1048 A HN 0.463 nan 8.150 nan 0.000 0.467 1049 R N 0.944 121.425 120.500 -0.033 0.000 2.404 1049 R HA 0.179 4.519 4.340 0.000 0.000 0.315 1049 R C -0.571 175.719 176.300 -0.017 0.000 1.032 1049 R CA 0.083 56.170 56.100 -0.022 0.000 0.992 1049 R CB 0.093 30.368 30.300 -0.042 0.000 0.959 1049 R HN 0.179 nan 8.270 nan 0.000 0.428 1050 M N 5.529 125.125 119.600 -0.007 0.000 2.409 1050 M HA 0.395 4.875 4.480 0.000 0.000 0.329 1050 M C -2.000 174.288 176.300 -0.020 0.000 1.180 1050 M CA -2.964 52.332 55.300 -0.007 0.000 1.053 1050 M CB 0.981 33.584 32.600 0.005 0.000 1.586 1050 M HN 0.454 nan 8.290 nan 0.000 0.461 1051 P HA 0.144 nan 4.420 nan 0.000 0.272 1051 P C -0.745 176.536 177.300 -0.031 0.000 1.223 1051 P CA 0.093 63.176 63.100 -0.028 0.000 0.784 1051 P CB 0.214 31.900 31.700 -0.023 0.000 0.923 1052 E N -1.775 118.402 120.200 -0.039 0.000 2.389 1052 E HA -0.166 4.184 4.350 0.000 0.000 0.243 1052 E C -0.167 176.405 176.600 -0.046 0.000 1.154 1052 E CA 0.700 57.074 56.400 -0.042 0.000 0.723 1052 E CB -2.038 27.640 29.700 -0.036 0.000 1.261 1052 E HN 0.701 nan 8.360 nan 0.000 0.390 1053 T N -3.613 110.911 114.554 -0.049 0.000 2.883 1053 T HA 0.694 5.044 4.350 0.000 0.000 0.284 1053 T C 0.826 175.490 174.700 -0.059 0.000 1.041 1053 T CA -0.553 61.515 62.100 -0.054 0.000 1.007 1053 T CB 2.007 70.851 68.868 -0.040 0.000 1.220 1053 T HN 0.172 nan 8.240 nan 0.000 0.552 1054 G N 0.588 109.351 108.800 -0.062 0.000 2.588 1054 G HA2 0.575 4.535 3.960 0.000 0.000 0.278 1054 G HA3 0.575 4.535 3.960 0.000 0.000 0.278 1054 G C -2.487 172.387 174.900 -0.043 0.000 1.307 1054 G CA -1.446 43.622 45.100 -0.053 0.000 1.016 1054 G HN 0.724 nan 8.290 nan 0.000 0.503 1055 P HA 0.153 nan 4.420 nan 0.000 0.269 1055 P C -0.149 177.147 177.300 -0.006 0.000 1.215 1055 P CA -0.316 62.776 63.100 -0.013 0.000 0.780 1055 P CB 0.882 32.628 31.700 0.077 0.000 0.898 1056 V N 3.909 123.823 119.914 0.001 0.000 2.555 1056 V HA 0.058 4.178 4.120 0.000 0.000 0.286 1056 V C 0.858 177.017 176.094 0.109 0.000 1.044 1056 V CA -0.282 62.056 62.300 0.062 0.000 1.026 1056 V CB 0.549 32.442 31.823 0.116 0.000 0.981 1056 V HN 0.435 nan 8.190 nan 0.000 0.480 1057 L N 6.849 128.096 121.223 0.041 0.000 2.265 1057 L HA 0.557 4.897 4.340 0.000 0.000 0.288 1057 L C -0.693 176.199 176.870 0.036 0.000 1.058 1057 L CA -0.125 54.719 54.840 0.006 0.000 0.809 1057 L CB 1.173 43.168 42.059 -0.106 0.000 1.179 1057 L HN 0.446 nan 8.230 nan 0.000 0.429 1058 V N 4.621 124.554 119.914 0.031 0.000 2.487 1058 V HA 0.510 4.630 4.120 0.000 0.000 0.298 1058 V C -0.769 175.341 176.094 0.026 0.000 1.028 1058 V CA -0.550 61.714 62.300 -0.060 0.000 0.860 1058 V CB 1.501 33.235 31.823 -0.148 0.000 0.991 1058 V HN 0.975 nan 8.190 nan 0.000 0.427 1059 H N 2.365 121.393 119.070 -0.069 0.000 3.016 1059 H HA 0.829 5.385 4.556 -0.000 0.000 0.362 1059 H C -0.173 175.125 175.328 -0.050 0.000 1.233 1059 H CA -0.223 55.795 56.048 -0.049 0.000 1.124 1059 H CB 1.534 31.280 29.762 -0.027 0.000 1.850 1059 H HN 0.730 nan 8.280 nan 0.000 0.549 1060 C N 0.238 119.569 119.300 0.053 0.000 3.890 1060 C HA 0.628 5.089 4.460 0.000 0.000 0.125 1060 C C 1.851 176.946 174.990 0.174 0.000 2.769 1060 C CA 0.419 59.428 59.018 -0.014 0.000 1.792 1060 C CB 0.866 28.514 27.740 -0.154 0.000 3.410 1060 C HN 0.805 nan 8.230 nan 0.000 0.429 1061 S N 0.462 116.222 115.700 0.100 0.000 2.357 1061 S HA 0.274 4.744 4.470 0.000 0.000 0.209 1061 S C 1.946 176.707 174.600 0.269 0.000 1.023 1061 S CA 1.215 59.534 58.200 0.199 0.000 0.933 1061 S CB -0.789 62.537 63.200 0.211 0.000 0.897 1061 S HN 1.081 nan 8.310 nan 0.000 0.529 1062 A N -0.185 122.745 122.820 0.182 0.000 2.123 1062 A HA 0.453 4.773 4.320 0.000 0.000 0.214 1062 A C 1.587 179.224 177.584 0.088 0.000 1.152 1062 A CA 1.043 53.181 52.037 0.169 0.000 0.728 1062 A CB -1.035 17.866 19.000 -0.165 0.000 0.814 1062 A HN 1.462 nan 8.150 nan 0.000 0.464 1063 G N -1.177 107.652 108.800 0.049 0.000 2.198 1063 G HA2 -0.203 3.757 3.960 0.000 0.000 0.257 1063 G HA3 -0.203 3.757 3.960 0.000 0.000 0.257 1063 G C 0.822 175.718 174.900 -0.007 0.000 1.042 1063 G CA 0.974 46.088 45.100 0.023 0.000 0.791 1063 G HN 1.639 nan 8.290 nan 0.000 0.502 1064 V N -4.282 115.622 119.914 -0.016 0.000 3.103 1064 V HA 0.633 4.753 4.120 0.000 0.000 0.229 1064 V C 2.236 178.330 176.094 0.001 0.000 1.304 1064 V CA 1.528 63.831 62.300 0.006 0.000 1.298 1064 V CB -0.544 31.320 31.823 0.069 0.000 1.093 1064 V HN 0.850 nan 8.190 nan 0.000 0.489 1065 G N 0.891 109.664 108.800 -0.046 0.000 2.551 1065 G HA2 -0.058 3.902 3.960 0.000 0.000 0.214 1065 G HA3 -0.058 3.902 3.960 0.000 0.000 0.214 1065 G C 1.619 176.457 174.900 -0.103 0.000 1.250 1065 G CA 0.819 45.889 45.100 -0.051 0.000 0.825 1065 G HN 0.450 nan 8.290 nan 0.000 0.549 1066 R N -0.230 120.105 120.500 -0.276 0.000 2.092 1066 R HA -0.001 4.339 4.340 0.000 0.000 0.231 1066 R C 2.852 179.032 176.300 -0.199 0.000 1.119 1066 R CA 1.554 57.380 56.100 -0.457 0.000 0.970 1066 R CB -0.715 29.038 30.300 -0.912 0.000 0.864 1066 R HN 0.283 nan 8.270 nan 0.000 0.440 1067 T N 0.130 114.600 114.554 -0.140 0.000 2.652 1067 T HA -0.160 4.190 4.350 0.000 0.000 0.267 1067 T C 1.935 176.639 174.700 0.006 0.000 1.039 1067 T CA 1.710 63.772 62.100 -0.063 0.000 1.153 1067 T CB -0.630 68.204 68.868 -0.058 0.000 0.863 1067 T HN 0.567 nan 8.240 nan 0.000 0.428 1068 G N 0.801 109.609 108.800 0.013 0.000 2.440 1068 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 1068 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 1068 G C 1.730 176.696 174.900 0.110 0.000 1.154 1068 G CA 1.554 46.688 45.100 0.056 0.000 0.767 1068 G HN 0.464 nan 8.290 nan 0.000 0.552 1069 T N -0.119 114.510 114.554 0.125 0.000 2.684 1069 T HA -0.206 4.144 4.350 0.000 0.000 0.267 1069 T C 1.949 176.761 174.700 0.186 0.000 1.036 1069 T CA 1.446 63.663 62.100 0.194 0.000 1.148 1069 T CB -0.392 68.629 68.868 0.254 0.000 0.863 1069 T HN 0.377 nan 8.240 nan 0.000 0.436 1070 Y N 1.535 121.863 120.300 0.047 0.000 2.097 1070 Y HA -0.156 4.394 4.550 -0.000 0.000 0.282 1070 Y C 2.119 177.991 175.900 -0.047 0.000 1.152 1070 Y CA 1.119 59.238 58.100 0.032 0.000 1.136 1070 Y CB -0.524 37.940 38.460 0.006 0.000 0.975 1070 Y HN 0.154 nan 8.280 nan 0.000 0.498 1071 I N -0.950 119.650 120.570 0.051 0.000 2.163 1071 I HA -0.352 3.818 4.170 0.000 0.000 0.243 1071 I C 2.222 178.355 176.117 0.026 0.000 1.085 1071 I CA 1.516 62.705 61.300 -0.185 0.000 1.347 1071 I CB -0.529 37.310 38.000 -0.268 0.000 1.044 1071 I HN 0.135 nan 8.210 nan 0.000 0.408 1072 V N 0.948 120.948 119.914 0.143 0.000 2.343 1072 V HA -0.273 3.847 4.120 0.000 0.000 0.247 1072 V C 2.265 178.349 176.094 -0.018 0.000 1.051 1072 V CA 1.832 64.257 62.300 0.209 0.000 1.036 1072 V CB -0.430 31.538 31.823 0.241 0.000 0.654 1072 V HN 0.324 nan 8.190 nan 0.000 0.451 1073 I N 0.448 120.975 120.570 -0.072 0.000 2.142 1073 I HA -0.252 3.918 4.170 0.000 0.000 0.240 1073 I C 2.436 178.418 176.117 -0.225 0.000 1.078 1073 I CA 2.127 63.337 61.300 -0.150 0.000 1.343 1073 I CB -0.480 37.447 38.000 -0.122 0.000 1.046 1073 I HN 0.372 nan 8.210 nan 0.000 0.405 1074 D N 0.618 120.833 120.400 -0.308 0.000 2.104 1074 D HA -0.168 4.472 4.640 0.000 0.000 0.194 1074 D C 2.215 178.418 176.300 -0.162 0.000 0.994 1074 D CA 1.744 55.576 54.000 -0.280 0.000 0.830 1074 D CB 0.060 40.647 40.800 -0.354 0.000 0.959 1074 D HN 0.144 nan 8.370 nan 0.000 0.452 1075 S N -0.641 114.978 115.700 -0.135 0.000 2.368 1075 S HA -0.094 4.376 4.470 0.000 0.000 0.224 1075 S C 1.915 176.291 174.600 -0.374 0.000 1.029 1075 S CA 0.875 58.941 58.200 -0.224 0.000 0.988 1075 S CB -0.142 62.757 63.200 -0.501 0.000 0.838 1075 S HN 0.310 nan 8.310 nan 0.000 0.462 1076 M N 0.988 120.370 119.600 -0.364 0.000 2.254 1076 M HA 0.102 4.582 4.480 0.000 0.000 0.265 1076 M C 2.011 178.088 176.300 -0.371 0.000 1.066 1076 M CA 1.031 56.097 55.300 -0.391 0.000 1.123 1076 M CB -1.429 30.967 32.600 -0.341 0.000 1.388 1076 M HN 0.280 nan 8.290 nan 0.000 0.425 1077 L N -0.152 120.896 121.223 -0.292 0.000 2.046 1077 L HA -0.251 4.089 4.340 0.000 0.000 0.208 1077 L C 2.748 179.450 176.870 -0.280 0.000 1.077 1077 L CA 1.122 55.814 54.840 -0.247 0.000 0.747 1077 L CB -0.635 41.307 42.059 -0.196 0.000 0.896 1077 L HN 0.319 nan 8.230 nan 0.000 0.432 1078 Q N -0.379 119.238 119.800 -0.306 0.000 2.084 1078 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 1078 Q C 2.082 177.679 176.000 -0.672 0.000 0.978 1078 Q CA 1.577 57.180 55.803 -0.333 0.000 0.844 1078 Q CB -0.320 28.323 28.738 -0.158 0.000 0.898 1078 Q HN 0.565 nan 8.270 nan 0.000 0.426 1079 Q N 0.222 119.416 119.800 -1.009 0.000 2.084 1079 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 1079 Q C 2.148 177.805 176.000 -0.572 0.000 0.978 1079 Q CA 0.995 56.076 55.803 -1.203 0.000 0.844 1079 Q CB -0.062 28.136 28.738 -0.900 0.000 0.898 1079 Q HN 0.353 nan 8.270 nan 0.000 0.426 1080 I N 0.683 121.001 120.570 -0.420 0.000 2.208 1080 I HA -0.311 3.859 4.170 0.000 0.000 0.245 1080 I C 2.590 178.580 176.117 -0.211 0.000 1.097 1080 I CA 1.318 62.454 61.300 -0.273 0.000 1.363 1080 I CB -0.322 37.539 38.000 -0.232 0.000 1.051 1080 I HN 0.213 nan 8.210 nan 0.000 0.413 1081 K N 0.676 120.945 120.400 -0.218 0.000 2.026 1081 K HA -0.264 4.056 4.320 0.000 0.000 0.208 1081 K C 1.812 178.340 176.600 -0.119 0.000 1.048 1081 K CA 2.174 58.374 56.287 -0.145 0.000 0.929 1081 K CB -0.108 32.315 32.500 -0.129 0.000 0.713 1081 K HN 0.177 nan 8.250 nan 0.000 0.439 1082 D N -0.053 120.256 120.400 -0.151 0.000 2.149 1082 D HA -0.081 4.559 4.640 0.000 0.000 0.201 1082 D C 1.203 177.476 176.300 -0.044 0.000 0.972 1082 D CA 1.181 55.146 54.000 -0.060 0.000 0.835 1082 D CB 0.386 41.208 40.800 0.037 0.000 0.966 1082 D HN 0.009 nan 8.370 nan 0.000 0.476 1083 K N -0.842 119.503 120.400 -0.091 0.000 2.481 1083 K HA 0.234 4.554 4.320 0.000 0.000 0.210 1083 K C 0.102 176.661 176.600 -0.068 0.000 1.161 1083 K CA 0.133 56.387 56.287 -0.055 0.000 1.023 1083 K CB 0.894 33.378 32.500 -0.028 0.000 0.971 1083 K HN -0.079 nan 8.250 nan 0.000 0.577 1084 S N 1.507 117.150 115.700 -0.096 0.000 3.581 1084 S HA -0.155 4.315 4.470 0.000 0.000 0.354 1084 S C 0.289 174.839 174.600 -0.084 0.000 1.059 1084 S CA 1.382 59.532 58.200 -0.083 0.000 1.060 1084 S CB -1.787 61.385 63.200 -0.047 0.000 0.908 1084 S HN 0.618 nan 8.310 nan 0.000 0.475 1085 T N -2.824 111.655 114.554 -0.126 0.000 2.901 1085 T HA 0.831 5.181 4.350 0.000 0.000 0.293 1085 T C -0.459 174.106 174.700 -0.225 0.000 1.084 1085 T CA -0.790 61.234 62.100 -0.126 0.000 1.008 1085 T CB 2.275 71.096 68.868 -0.078 0.000 1.170 1085 T HN 0.261 nan 8.240 nan 0.000 0.509 1086 V N 0.888 120.654 119.914 -0.247 0.000 2.925 1086 V HA 0.642 4.763 4.120 0.000 0.000 0.311 1086 V C -0.450 175.506 176.094 -0.230 0.000 1.104 1086 V CA -1.000 61.060 62.300 -0.400 0.000 0.954 1086 V CB 1.975 33.248 31.823 -0.917 0.000 1.022 1086 V HN 1.128 nan 8.190 nan 0.000 0.427 1087 N N 1.545 120.138 118.700 -0.178 0.000 2.673 1087 N HA 0.262 5.002 4.740 0.000 0.000 0.265 1087 N C 0.450 176.016 175.510 0.094 0.000 1.709 1087 N CA -0.063 52.987 53.050 -0.001 0.000 0.792 1087 N CB 1.291 39.811 38.487 0.055 0.000 1.286 1087 N HN 0.432 nan 8.380 nan 0.000 0.506 1088 V N 0.792 120.750 119.914 0.073 0.000 2.295 1088 V HA -0.208 3.912 4.120 0.000 0.000 0.246 1088 V C 2.178 178.471 176.094 0.332 0.000 1.049 1088 V CA 1.398 63.789 62.300 0.153 0.000 1.024 1088 V CB -0.300 31.540 31.823 0.028 0.000 0.648 1088 V HN 0.510 nan 8.190 nan 0.000 0.447 1089 L N 1.233 122.679 121.223 0.371 0.000 2.027 1089 L HA 0.045 4.385 4.340 0.000 0.000 0.206 1089 L C 2.335 179.368 176.870 0.272 0.000 1.074 1089 L CA 2.432 57.509 54.840 0.395 0.000 0.745 1089 L CB -1.350 40.939 42.059 0.384 0.000 0.898 1089 L HN 0.259 nan 8.230 nan 0.000 0.433 1090 G N -1.232 107.707 108.800 0.232 0.000 2.418 1090 G HA2 -0.346 3.614 3.960 0.000 0.000 0.217 1090 G HA3 -0.346 3.614 3.960 0.000 0.000 0.217 1090 G C 1.645 176.692 174.900 0.245 0.000 1.158 1090 G CA 0.903 46.119 45.100 0.194 0.000 0.771 1090 G HN 0.487 nan 8.290 nan 0.000 0.545 1091 F N 0.468 120.507 119.950 0.147 0.000 2.146 1091 F HA 0.023 4.550 4.527 0.000 0.000 0.298 1091 F C 2.286 178.210 175.800 0.208 0.000 1.096 1091 F CA 1.046 59.152 58.000 0.178 0.000 1.275 1091 F CB -0.023 39.060 39.000 0.138 0.000 1.008 1091 F HN 0.118 nan 8.300 nan 0.000 0.480 1092 L N 1.220 122.529 121.223 0.144 0.000 2.046 1092 L HA -0.178 4.162 4.340 0.000 0.000 0.208 1092 L C 2.156 179.026 176.870 0.001 0.000 1.077 1092 L CA 1.870 56.744 54.840 0.058 0.000 0.747 1092 L CB -0.979 41.243 42.059 0.273 0.000 0.896 1092 L HN 0.058 nan 8.230 nan 0.000 0.432 1093 K N -1.505 118.934 120.400 0.065 0.000 2.103 1093 K HA -0.256 4.064 4.320 0.000 0.000 0.207 1093 K C 2.174 178.784 176.600 0.017 0.000 1.048 1093 K CA 1.548 57.856 56.287 0.034 0.000 0.930 1093 K CB -0.416 32.120 32.500 0.059 0.000 0.716 1093 K HN 0.468 nan 8.250 nan 0.000 0.444 1094 H N 1.721 120.747 119.070 -0.073 0.000 2.321 1094 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 1094 H C 1.786 177.037 175.328 -0.128 0.000 1.087 1094 H CA 1.955 57.952 56.048 -0.085 0.000 1.319 1094 H CB -0.190 29.524 29.762 -0.080 0.000 1.379 1094 H HN 0.288 nan 8.280 nan 0.000 0.501 1095 I N -1.948 118.341 120.570 -0.469 0.000 2.676 1095 I HA -0.072 4.098 4.170 0.000 0.000 0.259 1095 I C 1.809 177.793 176.117 -0.221 0.000 1.194 1095 I CA 0.807 61.833 61.300 -0.456 0.000 1.473 1095 I CB -0.254 37.467 38.000 -0.465 0.000 1.096 1095 I HN 0.020 nan 8.210 nan 0.000 0.443 1096 R N 1.733 122.150 120.500 -0.140 0.000 2.159 1096 R HA -0.131 4.209 4.340 0.000 0.000 0.237 1096 R C 2.443 178.770 176.300 0.045 0.000 1.131 1096 R CA 1.953 58.026 56.100 -0.046 0.000 0.982 1096 R CB -1.224 29.049 30.300 -0.045 0.000 0.868 1096 R HN 0.698 nan 8.270 nan 0.000 0.453 1097 T N -2.401 112.144 114.554 -0.016 0.000 2.962 1097 T HA -0.088 4.262 4.350 0.000 0.000 0.270 1097 T C 1.671 176.531 174.700 0.266 0.000 1.088 1097 T CA 0.916 63.049 62.100 0.056 0.000 1.127 1097 T CB 0.099 68.949 68.868 -0.031 0.000 0.883 1097 T HN 0.298 nan 8.240 nan 0.000 0.493 1098 Q N -0.144 119.741 119.800 0.141 0.000 2.373 1098 Q HA 0.343 4.683 4.340 0.000 0.000 0.210 1098 Q C 0.919 176.956 176.000 0.061 0.000 0.913 1098 Q CA 0.120 55.992 55.803 0.115 0.000 0.911 1098 Q CB 0.677 29.403 28.738 -0.020 0.000 1.040 1098 Q HN 0.394 nan 8.270 nan 0.000 0.521 1099 R N 1.391 121.870 120.500 -0.034 0.000 2.535 1099 R HA 0.161 4.501 4.340 0.000 0.000 0.274 1099 R C -1.463 174.619 176.300 -0.363 0.000 1.090 1099 R CA -0.402 55.509 56.100 -0.315 0.000 0.930 1099 R CB 1.059 31.237 30.300 -0.203 0.000 1.223 1099 R HN 0.234 nan 8.270 nan 0.000 0.441 1100 N N 3.200 121.446 118.700 -0.756 0.000 2.412 1100 N HA -0.064 4.676 4.740 0.000 0.000 0.254 1100 N C -0.693 174.602 175.510 -0.359 0.000 1.232 1100 N CA -0.061 52.592 53.050 -0.662 0.000 0.880 1100 N CB 0.290 38.217 38.487 -0.932 0.000 1.076 1100 N HN 0.733 nan 8.380 nan 0.000 0.458 1101 Y N -2.114 118.162 120.300 -0.040 0.000 4.798 1101 Y HA -0.226 4.324 4.550 0.000 0.000 0.237 1101 Y C 0.151 176.057 175.900 0.010 0.000 1.017 1101 Y CA -0.058 58.034 58.100 -0.012 0.000 2.010 1101 Y CB -2.138 36.307 38.460 -0.026 0.000 1.582 1101 Y HN 0.549 nan 8.280 nan 0.000 0.621 1102 L N 1.006 122.278 121.223 0.083 0.000 2.559 1102 L HA 0.171 4.511 4.340 0.000 0.000 0.274 1102 L C 0.857 177.819 176.870 0.154 0.000 1.205 1102 L CA 0.365 55.250 54.840 0.075 0.000 0.907 1102 L CB 0.270 42.336 42.059 0.011 0.000 1.153 1102 L HN 0.083 nan 8.230 nan 0.000 0.490 1103 V N 3.228 123.245 119.914 0.172 0.000 4.394 1103 V HA -0.255 3.865 4.120 0.000 0.000 0.413 1103 V C 0.942 177.243 176.094 0.344 0.000 0.674 1103 V CA 1.015 63.468 62.300 0.256 0.000 1.706 1103 V CB -1.130 30.909 31.823 0.361 0.000 2.080 1103 V HN 1.051 nan 8.190 nan 0.000 0.482 1104 Q N 1.780 121.715 119.800 0.225 0.000 2.269 1104 Q HA 0.048 4.388 4.340 0.000 0.000 0.201 1104 Q C 1.023 177.198 176.000 0.292 0.000 0.946 1104 Q CA 1.381 57.328 55.803 0.238 0.000 0.877 1104 Q CB 0.546 29.323 28.738 0.066 0.000 0.963 1104 Q HN 1.067 nan 8.270 nan 0.000 0.472 1105 T N -3.850 110.738 114.554 0.057 0.000 2.907 1105 T HA 0.239 4.589 4.350 0.000 0.000 0.292 1105 T C 0.396 174.555 174.700 -0.903 0.000 1.043 1105 T CA -0.778 61.168 62.100 -0.256 0.000 1.003 1105 T CB 1.677 70.465 68.868 -0.134 0.000 1.084 1105 T HN 0.179 nan 8.240 nan 0.000 0.483 1106 E N 0.422 119.913 120.200 -1.180 0.000 2.160 1106 E HA -0.215 4.135 4.350 0.000 0.000 0.195 1106 E C 1.392 177.734 176.600 -0.431 0.000 0.991 1106 E CA 1.537 57.328 56.400 -1.016 0.000 0.810 1106 E CB 0.020 29.419 29.700 -0.501 0.000 0.742 1106 E HN 0.774 nan 8.360 nan 0.000 0.466 1107 E N 0.449 120.481 120.200 -0.280 0.000 2.110 1107 E HA -0.201 4.149 4.350 0.000 0.000 0.193 1107 E C 2.053 178.619 176.600 -0.057 0.000 0.988 1107 E CA 1.279 57.588 56.400 -0.152 0.000 0.804 1107 E CB -0.063 29.581 29.700 -0.094 0.000 0.745 1107 E HN 0.343 nan 8.360 nan 0.000 0.458 1108 Q N -0.906 118.876 119.800 -0.029 0.000 2.079 1108 Q HA -0.172 4.169 4.340 0.000 0.000 0.200 1108 Q C 1.870 177.977 176.000 0.179 0.000 0.974 1108 Q CA 1.342 57.224 55.803 0.131 0.000 0.840 1108 Q CB -0.270 28.550 28.738 0.137 0.000 0.898 1108 Q HN 0.361 nan 8.270 nan 0.000 0.430 1109 Y N 1.212 121.475 120.300 -0.062 0.000 2.165 1109 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 1109 Y C 1.834 177.768 175.900 0.057 0.000 1.155 1109 Y CA 1.463 59.603 58.100 0.065 0.000 1.164 1109 Y CB -0.097 38.374 38.460 0.018 0.000 0.978 1109 Y HN 0.038 nan 8.280 nan 0.000 0.513 1110 I N -1.202 119.235 120.570 -0.222 0.000 2.226 1110 I HA -0.311 3.859 4.170 0.000 0.000 0.245 1110 I C 2.223 178.217 176.117 -0.205 0.000 1.100 1110 I CA 1.543 62.457 61.300 -0.644 0.000 1.374 1110 I CB -0.599 36.864 38.000 -0.895 0.000 1.057 1110 I HN 0.232 nan 8.210 nan 0.000 0.413 1111 F N 1.883 121.740 119.950 -0.155 0.000 2.161 1111 F HA -0.235 4.291 4.527 -0.000 0.000 0.300 1111 F C 2.265 178.060 175.800 -0.009 0.000 1.089 1111 F CA 1.574 59.536 58.000 -0.063 0.000 1.282 1111 F CB -0.264 38.714 39.000 -0.037 0.000 1.010 1111 F HN -0.079 nan 8.300 nan 0.000 0.485 1112 I N -0.399 120.173 120.570 0.003 0.000 2.163 1112 I HA -0.381 3.789 4.170 0.000 0.000 0.243 1112 I C 2.283 178.293 176.117 -0.178 0.000 1.085 1112 I CA 1.829 63.068 61.300 -0.102 0.000 1.347 1112 I CB -0.721 37.241 38.000 -0.065 0.000 1.044 1112 I HN 0.164 nan 8.210 nan 0.000 0.408 1113 H N -0.361 118.636 119.070 -0.121 0.000 2.357 1113 H HA -0.189 4.368 4.556 0.000 0.000 0.301 1113 H C 1.903 177.213 175.328 -0.030 0.000 1.082 1113 H CA 1.806 57.868 56.048 0.022 0.000 1.342 1113 H CB -0.333 29.470 29.762 0.069 0.000 1.389 1113 H HN 0.339 nan 8.280 nan 0.000 0.511 1114 D N 0.096 120.490 120.400 -0.009 0.000 2.123 1114 D HA -0.148 4.493 4.640 0.000 0.000 0.196 1114 D C 2.236 178.415 176.300 -0.201 0.000 0.992 1114 D CA 1.303 55.254 54.000 -0.081 0.000 0.833 1114 D CB -0.123 40.601 40.800 -0.127 0.000 0.954 1114 D HN 0.375 nan 8.370 nan 0.000 0.455 1115 A N 0.038 122.611 122.820 -0.412 0.000 1.873 1115 A HA -0.078 4.242 4.320 0.000 0.000 0.215 1115 A C 2.382 179.872 177.584 -0.157 0.000 1.186 1115 A CA 1.099 52.915 52.037 -0.369 0.000 0.616 1115 A CB -0.875 17.813 19.000 -0.520 0.000 0.823 1115 A HN 0.358 nan 8.150 nan 0.000 0.442 1116 L N -1.017 120.149 121.223 -0.096 0.000 2.083 1116 L HA -0.164 4.176 4.340 0.000 0.000 0.209 1116 L C 2.550 179.475 176.870 0.091 0.000 1.083 1116 L CA 1.052 55.895 54.840 0.004 0.000 0.752 1116 L CB -0.557 41.535 42.059 0.054 0.000 0.899 1116 L HN 0.454 nan 8.230 nan 0.000 0.433 1117 L N 0.048 121.334 121.223 0.105 0.000 2.042 1117 L HA -0.220 4.120 4.340 0.000 0.000 0.210 1117 L C 2.452 179.339 176.870 0.028 0.000 1.076 1117 L CA 1.815 56.701 54.840 0.076 0.000 0.749 1117 L CB -0.533 41.548 42.059 0.037 0.000 0.893 1117 L HN 0.222 nan 8.230 nan 0.000 0.432 1118 E N -0.531 119.665 120.200 -0.006 0.000 2.110 1118 E HA -0.211 4.139 4.350 0.000 0.000 0.193 1118 E C 2.128 178.724 176.600 -0.007 0.000 0.988 1118 E CA 1.075 57.469 56.400 -0.010 0.000 0.804 1118 E CB -0.257 29.431 29.700 -0.021 0.000 0.745 1118 E HN 0.669 nan 8.360 nan 0.000 0.458 1119 A N 1.317 124.126 122.820 -0.017 0.000 1.877 1119 A HA -0.165 4.156 4.320 0.000 0.000 0.216 1119 A C 2.176 179.752 177.584 -0.012 0.000 1.186 1119 A CA 1.051 53.073 52.037 -0.025 0.000 0.620 1119 A CB -0.553 18.417 19.000 -0.050 0.000 0.822 1119 A HN 0.118 nan 8.150 nan 0.000 0.443 1120 I N -0.331 120.244 120.570 0.010 0.000 2.226 1120 I HA -0.236 3.934 4.170 0.000 0.000 0.245 1120 I C 2.141 178.268 176.117 0.016 0.000 1.100 1120 I CA 1.118 62.431 61.300 0.021 0.000 1.374 1120 I CB -0.209 37.834 38.000 0.073 0.000 1.057 1120 I HN 0.264 nan 8.210 nan 0.000 0.413 1121 L N 0.161 121.393 121.223 0.016 0.000 2.395 1121 L HA 0.077 4.417 4.340 0.000 0.000 0.218 1121 L C 1.605 178.478 176.870 0.005 0.000 1.130 1121 L CA -0.050 54.796 54.840 0.010 0.000 0.826 1121 L CB -0.916 41.148 42.059 0.009 0.000 0.941 1121 L HN 0.233 nan 8.230 nan 0.000 0.451 1122 G N 0.000 108.801 108.800 0.002 0.000 5.446 1122 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1122 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1122 G CA 0.000 45.101 45.100 0.002 0.000 0.502 1122 G HN 0.000 nan 8.290 nan 0.000 0.925