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 1ib2_1_A DATA FIRST_RESID 828 DATA SEQUENCE GRSRLLEDFR NNRYPNLQLR EIAGHIMEFS QDQHGSRFIQ LKLERATPAE DATA SEQUENCE RQLVFNEILQ AAYQLMVDVF GNYVIQKFFE FGSLEQKLAL AERIRGHVLS DATA SEQUENCE LALQMYGCRV IQKALEFIPS DQQNEMVREL DGHVLKCVKD QNGNHVVQKC DATA SEQUENCE IECVQPQSLQ FIIDAFKGQV FALSTHPYGC RVIQRILEHC LPDQTLPILE DATA SEQUENCE ELHQHTEQLV QDQYGNYVIQ HVLEHGRPED KSKIVAEIRG NVLVLSQHKF DATA SEQUENCE ASNVVEKCVT HASRTERAVL IDEVCTMNDG PHSALYTMMK DQYANYVVQK DATA SEQUENCE MIDVAEPGQR KIVMHKIRPH IA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 828 G HA2 0.000 nan 3.960 nan 0.000 0.244 828 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 828 G C 0.000 174.914 174.900 0.023 0.000 0.946 828 G CA 0.000 45.111 45.100 0.018 0.000 0.502 829 R N 0.228 120.740 120.500 0.020 0.000 2.738 829 R HA 0.431 4.770 4.340 -0.001 0.000 0.268 829 R C 1.117 177.448 176.300 0.052 0.000 1.062 829 R CA 0.414 56.530 56.100 0.027 0.000 1.158 829 R CB 0.544 30.845 30.300 0.001 0.000 1.046 829 R HN 0.719 nan 8.270 nan 0.000 0.493 830 S N 0.711 116.466 115.700 0.092 0.000 2.584 830 S HA 0.017 4.486 4.470 -0.001 0.000 0.270 830 S C 1.058 175.735 174.600 0.128 0.000 1.346 830 S CA -0.591 57.697 58.200 0.148 0.000 1.018 830 S CB 1.278 64.661 63.200 0.305 0.000 0.899 830 S HN 0.711 nan 8.310 nan 0.000 0.542 831 R N 0.359 120.940 120.500 0.135 0.000 2.115 831 R HA 0.010 4.349 4.340 -0.001 0.000 0.230 831 R C 1.963 178.345 176.300 0.137 0.000 1.111 831 R CA 1.467 57.632 56.100 0.108 0.000 0.976 831 R CB -1.149 29.210 30.300 0.100 0.000 0.870 831 R HN 0.693 nan 8.270 nan 0.000 0.445 832 L N 0.063 121.385 121.223 0.165 0.000 2.046 832 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 832 L C 1.936 178.941 176.870 0.225 0.000 1.077 832 L CA 1.628 56.559 54.840 0.150 0.000 0.747 832 L CB -0.727 41.227 42.059 -0.175 0.000 0.896 832 L HN 0.382 nan 8.230 nan 0.000 0.432 833 L N -0.462 120.847 121.223 0.144 0.000 2.093 833 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 833 L C 2.426 179.276 176.870 -0.034 0.000 1.085 833 L CA 1.942 56.694 54.840 -0.147 0.000 0.755 833 L CB -0.763 41.093 42.059 -0.338 0.000 0.904 833 L HN 0.451 nan 8.230 nan 0.000 0.435 834 E N -0.214 119.991 120.200 0.008 0.000 2.077 834 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 834 E C 1.818 178.403 176.600 -0.024 0.000 0.989 834 E CA 1.775 58.165 56.400 -0.016 0.000 0.800 834 E CB -0.251 29.448 29.700 -0.002 0.000 0.746 834 E HN 0.524 nan 8.360 nan 0.000 0.452 835 D N -0.552 119.869 120.400 0.034 0.000 2.117 835 D HA -0.143 4.496 4.640 -0.001 0.000 0.198 835 D C 1.666 177.957 176.300 -0.014 0.000 0.982 835 D CA 0.900 54.888 54.000 -0.021 0.000 0.828 835 D CB -0.464 40.353 40.800 0.027 0.000 0.967 835 D HN 0.261 nan 8.370 nan 0.000 0.464 836 F N 2.060 122.037 119.950 0.044 0.000 2.095 836 F HA -0.141 4.386 4.527 -0.001 0.000 0.298 836 F C 2.197 177.936 175.800 -0.102 0.000 1.104 836 F CA 1.452 59.470 58.000 0.030 0.000 1.232 836 F CB -0.156 38.846 39.000 0.003 0.000 0.987 836 F HN -0.209 nan 8.300 nan 0.000 0.475 837 R N 0.037 120.295 120.500 -0.404 0.000 2.152 837 R HA -0.105 4.235 4.340 -0.001 0.000 0.232 837 R C 1.020 177.062 176.300 -0.431 0.000 1.117 837 R CA 1.211 57.008 56.100 -0.505 0.000 0.981 837 R CB -0.420 29.737 30.300 -0.239 0.000 0.870 837 R HN 0.289 nan 8.270 nan 0.000 0.451 838 N N 0.906 119.424 118.700 -0.304 0.000 2.313 838 N HA 0.019 4.758 4.740 -0.001 0.000 0.207 838 N C -0.679 174.672 175.510 -0.264 0.000 1.141 838 N CA 0.194 53.095 53.050 -0.249 0.000 0.830 838 N CB 0.207 38.589 38.487 -0.176 0.000 1.008 838 N HN 0.189 nan 8.380 nan 0.000 0.481 839 N N -0.225 118.272 118.700 -0.339 0.000 2.747 839 N HA -0.225 4.514 4.740 -0.001 0.000 0.249 839 N C 0.950 176.317 175.510 -0.238 0.000 1.107 839 N CA 0.373 53.255 53.050 -0.281 0.000 0.707 839 N CB -0.776 37.575 38.487 -0.226 0.000 1.054 839 N HN 0.337 nan 8.380 nan 0.000 0.555 840 R N -0.047 120.259 120.500 -0.323 0.000 2.193 840 R HA -0.006 4.333 4.340 -0.001 0.000 0.213 840 R C -0.447 175.528 176.300 -0.541 0.000 1.055 840 R CA 1.062 56.861 56.100 -0.501 0.000 0.995 840 R CB 0.178 30.009 30.300 -0.782 0.000 0.893 840 R HN 0.324 nan 8.270 nan 0.000 0.459 841 Y N 0.703 121.000 120.300 -0.005 0.000 2.686 841 Y HA 0.328 4.878 4.550 -0.001 0.000 0.331 841 Y C -1.684 174.250 175.900 0.056 0.000 0.996 841 Y CA -2.907 55.214 58.100 0.036 0.000 1.293 841 Y CB 1.704 40.206 38.460 0.070 0.000 1.092 841 Y HN 0.063 nan 8.280 nan 0.000 0.524 842 P HA -0.024 nan 4.420 nan 0.000 0.233 842 P C -0.251 177.140 177.300 0.152 0.000 1.167 842 P CA 0.984 64.156 63.100 0.119 0.000 0.770 842 P CB 0.517 32.252 31.700 0.058 0.000 0.837 843 N N -0.585 118.214 118.700 0.166 0.000 2.433 843 N HA 0.170 4.909 4.740 -0.001 0.000 0.270 843 N C -0.371 175.223 175.510 0.140 0.000 1.354 843 N CA -0.446 52.688 53.050 0.139 0.000 0.889 843 N CB 0.061 38.602 38.487 0.089 0.000 1.285 843 N HN -0.030 nan 8.380 nan 0.000 0.503 844 L N 1.343 122.675 121.223 0.182 0.000 2.525 844 L HA 0.067 4.406 4.340 -0.001 0.000 0.278 844 L C -0.193 176.808 176.870 0.218 0.000 1.218 844 L CA 0.839 55.724 54.840 0.075 0.000 0.878 844 L CB 0.380 42.379 42.059 -0.101 0.000 1.127 844 L HN 0.189 nan 8.230 nan 0.000 0.492 845 Q N 3.923 123.780 119.800 0.095 0.000 2.351 845 Q HA 0.310 4.649 4.340 -0.001 0.000 0.273 845 Q C 0.916 176.954 176.000 0.064 0.000 1.077 845 Q CA -0.729 55.132 55.803 0.096 0.000 0.843 845 Q CB 1.705 30.445 28.738 0.004 0.000 1.367 845 Q HN 0.710 nan 8.270 nan 0.000 0.449 846 L N 0.807 122.030 121.223 -0.001 0.000 2.043 846 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 846 L C 2.337 179.165 176.870 -0.070 0.000 1.075 846 L CA 1.870 56.682 54.840 -0.047 0.000 0.752 846 L CB -0.383 41.617 42.059 -0.098 0.000 0.891 846 L HN 0.630 nan 8.230 nan 0.000 0.432 847 R N 0.445 120.909 120.500 -0.061 0.000 2.152 847 R HA -0.182 4.157 4.340 -0.001 0.000 0.232 847 R C 1.543 177.791 176.300 -0.087 0.000 1.117 847 R CA 1.552 57.616 56.100 -0.060 0.000 0.981 847 R CB -0.533 29.740 30.300 -0.046 0.000 0.870 847 R HN 0.431 nan 8.270 nan 0.000 0.451 848 E N 1.308 121.435 120.200 -0.121 0.000 2.427 848 E HA -0.010 4.339 4.350 -0.001 0.000 0.196 848 E C 1.371 177.807 176.600 -0.273 0.000 1.028 848 E CA 0.734 57.024 56.400 -0.183 0.000 0.864 848 E CB 0.116 29.687 29.700 -0.216 0.000 0.813 848 E HN 0.663 nan 8.360 nan 0.000 0.514 849 I N -2.673 117.718 120.570 -0.299 0.000 3.891 849 I HA 0.367 4.536 4.170 -0.001 0.000 0.331 849 I C 0.553 176.575 176.117 -0.158 0.000 1.406 849 I CA -0.773 60.258 61.300 -0.449 0.000 1.139 849 I CB 0.234 37.690 38.000 -0.907 0.000 1.056 849 I HN -0.245 nan 8.210 nan 0.000 0.399 850 A N 1.563 124.347 122.820 -0.060 0.000 2.565 850 A HA 0.381 4.700 4.320 -0.001 0.000 0.237 850 A C 1.661 179.315 177.584 0.117 0.000 1.053 850 A CA 0.918 52.962 52.037 0.012 0.000 0.755 850 A CB -0.554 18.445 19.000 -0.002 0.000 0.980 850 A HN 1.214 nan 8.150 nan 0.000 0.506 851 G N 1.290 110.112 108.800 0.037 0.000 2.267 851 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.257 851 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.257 851 G C 0.421 175.245 174.900 -0.127 0.000 0.998 851 G CA 1.175 46.245 45.100 -0.051 0.000 0.620 851 G HN 1.171 nan 8.290 nan 0.000 0.529 852 H N -0.495 118.556 119.070 -0.031 0.000 2.674 852 H HA 0.517 5.072 4.556 -0.002 0.000 0.274 852 H C 2.253 177.626 175.328 0.075 0.000 1.121 852 H CA -0.041 56.039 56.048 0.053 0.000 1.132 852 H CB 0.100 29.917 29.762 0.092 0.000 1.606 852 H HN 0.415 nan 8.280 nan 0.000 0.558 853 I N -0.001 120.627 120.570 0.097 0.000 2.252 853 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 853 I C 1.791 177.992 176.117 0.140 0.000 1.102 853 I CA 1.011 62.359 61.300 0.080 0.000 1.385 853 I CB -0.067 37.949 38.000 0.027 0.000 1.064 853 I HN 0.314 nan 8.210 nan 0.000 0.414 854 M N 0.030 119.691 119.600 0.101 0.000 2.132 854 M HA -0.207 4.272 4.480 -0.001 0.000 0.263 854 M C 2.251 178.631 176.300 0.133 0.000 1.065 854 M CA 1.638 56.991 55.300 0.089 0.000 1.122 854 M CB -1.098 31.528 32.600 0.042 0.000 1.365 854 M HN 0.292 nan 8.290 nan 0.000 0.411 855 E N -0.237 120.063 120.200 0.167 0.000 2.051 855 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 855 E C 1.966 178.692 176.600 0.210 0.000 0.991 855 E CA 1.235 57.738 56.400 0.173 0.000 0.799 855 E CB -0.036 29.777 29.700 0.189 0.000 0.748 855 E HN 0.298 nan 8.360 nan 0.000 0.449 856 F N 1.159 121.151 119.950 0.071 0.000 2.126 856 F HA -0.179 4.348 4.527 0.000 0.000 0.299 856 F C 2.763 178.607 175.800 0.073 0.000 1.096 856 F CA 1.376 59.407 58.000 0.052 0.000 1.255 856 F CB -0.468 38.543 39.000 0.017 0.000 0.997 856 F HN -0.001 nan 8.300 nan 0.000 0.479 857 S N -0.827 115.041 115.700 0.279 0.000 2.419 857 S HA -0.231 4.238 4.470 -0.001 0.000 0.235 857 S C 1.632 176.352 174.600 0.200 0.000 1.019 857 S CA 1.238 59.567 58.200 0.214 0.000 0.982 857 S CB -0.391 62.913 63.200 0.173 0.000 0.789 857 S HN 0.510 nan 8.310 nan 0.000 0.490 858 Q N 0.217 120.118 119.800 0.169 0.000 2.319 858 Q HA 0.198 4.537 4.340 -0.001 0.000 0.202 858 Q C -0.285 175.832 176.000 0.195 0.000 0.896 858 Q CA -0.086 55.828 55.803 0.184 0.000 0.942 858 Q CB 0.293 29.103 28.738 0.119 0.000 1.083 858 Q HN 0.411 nan 8.270 nan 0.000 0.510 859 D N -0.050 120.387 120.400 0.062 0.000 2.175 859 D HA -0.010 4.629 4.640 -0.001 0.000 0.248 859 D C 0.850 176.878 176.300 -0.452 0.000 1.047 859 D CA -0.214 53.716 54.000 -0.117 0.000 0.883 859 D CB 1.235 41.948 40.800 -0.144 0.000 1.180 859 D HN -0.055 nan 8.370 nan 0.000 0.438 860 Q N 2.113 121.318 119.800 -0.992 0.000 2.096 860 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 860 Q C 0.842 176.309 176.000 -0.888 0.000 0.982 860 Q CA 1.584 56.357 55.803 -1.716 0.000 0.850 860 Q CB 0.079 27.914 28.738 -1.505 0.000 0.901 860 Q HN 0.657 nan 8.270 nan 0.000 0.422 861 H N -1.681 117.223 119.070 -0.278 0.000 2.431 861 H HA 0.103 4.658 4.556 -0.002 0.000 0.295 861 H C 2.002 177.442 175.328 0.186 0.000 1.038 861 H CA 1.031 57.065 56.048 -0.023 0.000 1.360 861 H CB -0.253 29.504 29.762 -0.009 0.000 1.433 861 H HN 0.470 nan 8.280 nan 0.000 0.536 862 G N 0.258 109.145 108.800 0.146 0.000 2.432 862 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.219 862 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.219 862 G C 2.024 177.083 174.900 0.266 0.000 1.135 862 G CA 1.138 46.316 45.100 0.131 0.000 0.767 862 G HN 0.405 nan 8.290 nan 0.000 0.550 863 S N 0.110 115.886 115.700 0.128 0.000 2.368 863 S HA -0.099 4.370 4.470 -0.001 0.000 0.224 863 S C 2.450 177.126 174.600 0.127 0.000 1.029 863 S CA 1.573 59.869 58.200 0.159 0.000 0.988 863 S CB -0.206 63.108 63.200 0.190 0.000 0.838 863 S HN 0.301 nan 8.310 nan 0.000 0.462 864 R N 0.443 120.992 120.500 0.080 0.000 2.096 864 R HA -0.012 4.328 4.340 -0.001 0.000 0.235 864 R C 1.908 178.280 176.300 0.120 0.000 1.127 864 R CA 1.817 57.950 56.100 0.056 0.000 0.968 864 R CB -1.290 29.040 30.300 0.050 0.000 0.861 864 R HN 0.558 nan 8.270 nan 0.000 0.440 865 F N 0.276 120.277 119.950 0.085 0.000 2.095 865 F HA -0.124 4.403 4.527 -0.001 0.000 0.298 865 F C 1.796 177.577 175.800 -0.032 0.000 1.104 865 F CA 1.712 59.742 58.000 0.049 0.000 1.232 865 F CB -0.276 38.688 39.000 -0.060 0.000 0.987 865 F HN 0.017 nan 8.300 nan 0.000 0.475 866 I N 0.118 120.666 120.570 -0.037 0.000 2.252 866 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 866 I C 2.423 178.411 176.117 -0.215 0.000 1.102 866 I CA 1.362 62.554 61.300 -0.180 0.000 1.385 866 I CB -0.681 37.343 38.000 0.041 0.000 1.064 866 I HN 0.256 nan 8.210 nan 0.000 0.414 867 Q N 0.625 120.363 119.800 -0.103 0.000 2.045 867 Q HA -0.236 4.103 4.340 -0.001 0.000 0.206 867 Q C 2.365 178.239 176.000 -0.210 0.000 0.991 867 Q CA 1.672 57.407 55.803 -0.112 0.000 0.851 867 Q CB -0.260 28.451 28.738 -0.045 0.000 0.911 867 Q HN 0.513 nan 8.270 nan 0.000 0.418 868 L N 0.352 121.448 121.223 -0.212 0.000 2.056 868 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 868 L C 2.387 179.053 176.870 -0.340 0.000 1.078 868 L CA 0.843 55.538 54.840 -0.242 0.000 0.749 868 L CB -0.377 41.584 42.059 -0.164 0.000 0.901 868 L HN 0.118 nan 8.230 nan 0.000 0.433 869 K N 0.360 120.496 120.400 -0.441 0.000 2.097 869 K HA -0.080 4.239 4.320 -0.001 0.000 0.205 869 K C 2.097 178.458 176.600 -0.397 0.000 1.050 869 K CA 1.191 57.205 56.287 -0.455 0.000 0.938 869 K CB -0.435 31.688 32.500 -0.629 0.000 0.718 869 K HN 0.310 nan 8.250 nan 0.000 0.442 870 L N 0.908 121.882 121.223 -0.415 0.000 2.191 870 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 870 L C 2.198 178.719 176.870 -0.582 0.000 1.103 870 L CA 1.046 55.618 54.840 -0.445 0.000 0.769 870 L CB -0.342 41.424 42.059 -0.489 0.000 0.908 870 L HN 0.243 nan 8.230 nan 0.000 0.438 871 E N 0.176 119.932 120.200 -0.740 0.000 2.118 871 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 871 E C 1.457 177.634 176.600 -0.705 0.000 0.992 871 E CA 1.103 56.789 56.400 -1.190 0.000 0.804 871 E CB 0.134 29.320 29.700 -0.857 0.000 0.741 871 E HN 0.456 nan 8.360 nan 0.000 0.458 872 R N -0.780 119.467 120.500 -0.421 0.000 2.572 872 R HA 0.330 4.670 4.340 -0.001 0.000 0.370 872 R C -0.244 175.940 176.300 -0.193 0.000 1.005 872 R CA -0.253 55.695 56.100 -0.253 0.000 1.146 872 R CB 1.301 31.486 30.300 -0.192 0.000 1.390 872 R HN -0.061 nan 8.270 nan 0.000 0.553 873 A N 1.554 124.243 122.820 -0.219 0.000 2.366 873 A HA 0.279 4.598 4.320 -0.001 0.000 0.249 873 A C 0.781 178.299 177.584 -0.110 0.000 1.084 873 A CA -0.158 51.783 52.037 -0.161 0.000 0.794 873 A CB 0.292 19.186 19.000 -0.177 0.000 1.034 873 A HN 0.281 nan 8.150 nan 0.000 0.491 874 T N -0.874 113.633 114.554 -0.077 0.000 2.813 874 T HA 0.340 4.689 4.350 -0.001 0.000 0.297 874 T C -1.970 172.706 174.700 -0.039 0.000 1.036 874 T CA -0.979 61.091 62.100 -0.049 0.000 1.044 874 T CB 0.459 69.305 68.868 -0.036 0.000 0.993 874 T HN 0.330 nan 8.240 nan 0.000 0.535 875 P HA -0.008 nan 4.420 nan 0.000 0.218 875 P C 1.587 178.886 177.300 -0.001 0.000 1.148 875 P CA 1.323 64.415 63.100 -0.012 0.000 0.822 875 P CB -0.266 31.428 31.700 -0.010 0.000 0.784 876 A N -0.017 122.800 122.820 -0.005 0.000 1.898 876 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 876 A C 2.099 179.690 177.584 0.011 0.000 1.181 876 A CA 1.519 53.558 52.037 0.004 0.000 0.620 876 A CB -1.076 17.922 19.000 -0.003 0.000 0.819 876 A HN 0.182 nan 8.150 nan 0.000 0.442 877 E N -0.310 119.887 120.200 -0.006 0.000 2.077 877 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 877 E C 2.289 178.901 176.600 0.020 0.000 0.989 877 E CA 1.043 57.436 56.400 -0.012 0.000 0.800 877 E CB -0.198 29.473 29.700 -0.049 0.000 0.746 877 E HN 0.522 nan 8.360 nan 0.000 0.452 878 R N 0.603 121.117 120.500 0.024 0.000 2.081 878 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 878 R C 2.408 178.873 176.300 0.275 0.000 1.131 878 R CA 1.360 57.525 56.100 0.109 0.000 0.960 878 R CB -0.242 30.093 30.300 0.058 0.000 0.856 878 R HN 0.077 nan 8.270 nan 0.000 0.436 879 Q N 1.230 121.126 119.800 0.159 0.000 2.167 879 Q HA -0.058 4.281 4.340 -0.001 0.000 0.202 879 Q C 1.926 178.028 176.000 0.171 0.000 0.970 879 Q CA 1.314 57.213 55.803 0.160 0.000 0.855 879 Q CB -0.150 28.628 28.738 0.067 0.000 0.911 879 Q HN 0.344 nan 8.270 nan 0.000 0.438 880 L N -1.020 120.272 121.223 0.115 0.000 2.093 880 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 880 L C 2.208 179.137 176.870 0.099 0.000 1.085 880 L CA 0.829 55.716 54.840 0.079 0.000 0.755 880 L CB -0.517 41.564 42.059 0.037 0.000 0.904 880 L HN 0.109 nan 8.230 nan 0.000 0.435 881 V N -0.506 119.504 119.914 0.160 0.000 2.358 881 V HA -0.305 3.815 4.120 -0.001 0.000 0.246 881 V C 2.239 178.447 176.094 0.190 0.000 1.047 881 V CA 1.856 64.272 62.300 0.193 0.000 1.035 881 V CB -0.566 31.429 31.823 0.287 0.000 0.658 881 V HN 0.291 nan 8.190 nan 0.000 0.452 882 F N 1.549 121.548 119.950 0.082 0.000 2.102 882 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 882 F C 2.209 177.904 175.800 -0.174 0.000 1.105 882 F CA 2.276 60.123 58.000 -0.256 0.000 1.239 882 F CB -0.401 38.367 39.000 -0.387 0.000 0.991 882 F HN 0.208 nan 8.300 nan 0.000 0.474 883 N N -0.289 118.436 118.700 0.042 0.000 2.272 883 N HA -0.229 4.510 4.740 -0.001 0.000 0.185 883 N C 1.692 177.136 175.510 -0.109 0.000 1.014 883 N CA 1.231 54.264 53.050 -0.028 0.000 0.870 883 N CB -0.211 38.297 38.487 0.036 0.000 0.975 883 N HN 0.450 nan 8.380 nan 0.000 0.433 884 E N 0.622 120.768 120.200 -0.091 0.000 2.230 884 E HA -0.039 4.310 4.350 -0.001 0.000 0.192 884 E C 1.715 178.236 176.600 -0.132 0.000 0.987 884 E CA 0.507 56.857 56.400 -0.084 0.000 0.841 884 E CB 0.229 29.908 29.700 -0.034 0.000 0.783 884 E HN 0.548 nan 8.360 nan 0.000 0.481 885 I N -2.140 118.294 120.570 -0.227 0.000 3.854 885 I HA 0.074 4.243 4.170 -0.001 0.000 0.312 885 I C 2.006 177.900 176.117 -0.372 0.000 1.273 885 I CA -0.133 61.019 61.300 -0.248 0.000 1.298 885 I CB 0.015 37.894 38.000 -0.201 0.000 1.071 885 I HN 0.016 nan 8.210 nan 0.000 0.428 886 L N 2.076 122.945 121.223 -0.590 0.000 1.997 886 L HA -0.285 4.055 4.340 -0.001 0.000 0.216 886 L C 2.632 179.340 176.870 -0.269 0.000 1.074 886 L CA 2.217 56.708 54.840 -0.583 0.000 0.763 886 L CB -0.889 40.813 42.059 -0.595 0.000 0.890 886 L HN 0.352 nan 8.230 nan 0.000 0.434 887 Q N -0.786 118.903 119.800 -0.186 0.000 2.197 887 Q HA -0.123 4.217 4.340 -0.001 0.000 0.207 887 Q C 1.327 177.283 176.000 -0.074 0.000 0.984 887 Q CA 1.508 57.249 55.803 -0.103 0.000 0.869 887 Q CB -0.312 28.378 28.738 -0.079 0.000 0.906 887 Q HN 0.683 nan 8.270 nan 0.000 0.426 888 A N -0.518 122.253 122.820 -0.082 0.000 2.701 888 A HA 0.567 4.886 4.320 -0.001 0.000 0.297 888 A C 1.396 178.962 177.584 -0.031 0.000 1.197 888 A CA 0.345 52.361 52.037 -0.036 0.000 0.963 888 A CB 0.107 19.092 19.000 -0.025 0.000 1.175 888 A HN 0.265 nan 8.150 nan 0.000 0.531 889 A N -0.561 122.218 122.820 -0.068 0.000 1.940 889 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 889 A C 1.841 179.424 177.584 -0.001 0.000 1.176 889 A CA 1.815 53.807 52.037 -0.075 0.000 0.631 889 A CB -0.754 18.167 19.000 -0.131 0.000 0.814 889 A HN 0.771 nan 8.150 nan 0.000 0.446 890 Y N 0.183 120.448 120.300 -0.057 0.000 2.224 890 Y HA -0.267 4.282 4.550 -0.002 0.000 0.289 890 Y C 2.627 178.503 175.900 -0.041 0.000 1.146 890 Y CA 2.323 60.392 58.100 -0.050 0.000 1.182 890 Y CB -0.204 38.196 38.460 -0.101 0.000 0.983 890 Y HN 0.522 nan 8.280 nan 0.000 0.524 891 Q N -0.030 119.844 119.800 0.123 0.000 2.124 891 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 891 Q C 2.040 178.034 176.000 -0.011 0.000 0.977 891 Q CA 1.787 57.631 55.803 0.067 0.000 0.850 891 Q CB -0.211 28.561 28.738 0.058 0.000 0.901 891 Q HN 0.603 nan 8.270 nan 0.000 0.429 892 L N -0.160 121.049 121.223 -0.023 0.000 2.109 892 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 892 L C 2.570 179.402 176.870 -0.063 0.000 1.086 892 L CA 0.783 55.609 54.840 -0.023 0.000 0.760 892 L CB -0.335 41.726 42.059 0.003 0.000 0.910 892 L HN 0.365 nan 8.230 nan 0.000 0.437 893 M N -0.185 119.343 119.600 -0.121 0.000 2.149 893 M HA -0.161 4.319 4.480 -0.001 0.000 0.261 893 M C 1.746 177.955 176.300 -0.151 0.000 1.064 893 M CA 1.598 56.800 55.300 -0.162 0.000 1.102 893 M CB -0.225 32.189 32.600 -0.309 0.000 1.369 893 M HN 0.277 nan 8.290 nan 0.000 0.408 894 V N -3.269 116.546 119.914 -0.165 0.000 3.444 894 V HA 0.189 4.308 4.120 -0.001 0.000 0.308 894 V C -0.301 175.844 176.094 0.085 0.000 1.371 894 V CA -0.373 61.910 62.300 -0.030 0.000 1.141 894 V CB -0.898 30.888 31.823 -0.062 0.000 1.037 894 V HN 0.146 nan 8.190 nan 0.000 0.433 895 D N -0.468 119.896 120.400 -0.060 0.000 2.177 895 D HA 0.341 4.980 4.640 -0.001 0.000 0.247 895 D C 0.982 176.896 176.300 -0.642 0.000 1.063 895 D CA 0.009 53.881 54.000 -0.212 0.000 0.867 895 D CB 2.290 43.022 40.800 -0.115 0.000 1.168 895 D HN -0.101 nan 8.370 nan 0.000 0.445 896 V N 4.059 123.275 119.914 -1.163 0.000 2.453 896 V HA -0.188 3.931 4.120 -0.001 0.000 0.252 896 V C 1.028 176.465 176.094 -1.095 0.000 1.068 896 V CA 1.902 63.147 62.300 -1.759 0.000 1.070 896 V CB -0.548 30.381 31.823 -1.490 0.000 0.664 896 V HN 0.688 nan 8.190 nan 0.000 0.461 897 F N -0.568 119.229 119.950 -0.255 0.000 2.602 897 F HA 0.330 4.855 4.527 -0.002 0.000 0.284 897 F C 2.298 178.136 175.800 0.064 0.000 1.111 897 F CA 0.563 58.588 58.000 0.040 0.000 1.405 897 F CB -0.399 38.630 39.000 0.048 0.000 1.121 897 F HN 0.189 nan 8.300 nan 0.000 0.603 898 G N 1.080 109.938 108.800 0.096 0.000 2.422 898 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.218 898 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.218 898 G C 1.253 176.178 174.900 0.041 0.000 1.140 898 G CA 1.209 46.363 45.100 0.090 0.000 0.775 898 G HN 0.502 nan 8.290 nan 0.000 0.545 899 N N -0.533 118.106 118.700 -0.102 0.000 2.205 899 N HA -0.196 4.543 4.740 -0.001 0.000 0.186 899 N C 1.804 177.292 175.510 -0.036 0.000 1.015 899 N CA 1.380 54.363 53.050 -0.112 0.000 0.862 899 N CB -0.670 37.691 38.487 -0.211 0.000 0.986 899 N HN 0.485 nan 8.380 nan 0.000 0.429 900 Y N 0.139 120.494 120.300 0.093 0.000 2.224 900 Y HA -0.097 4.452 4.550 -0.002 0.000 0.289 900 Y C 2.412 178.384 175.900 0.120 0.000 1.146 900 Y CA 0.841 59.007 58.100 0.110 0.000 1.182 900 Y CB -0.185 38.343 38.460 0.113 0.000 0.983 900 Y HN -0.002 nan 8.280 nan 0.000 0.524 901 V N -0.079 120.004 119.914 0.281 0.000 2.358 901 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 901 V C 2.170 178.443 176.094 0.299 0.000 1.047 901 V CA 1.276 63.717 62.300 0.234 0.000 1.035 901 V CB -0.514 31.447 31.823 0.230 0.000 0.658 901 V HN 0.366 nan 8.190 nan 0.000 0.452 902 I N -0.010 120.717 120.570 0.262 0.000 2.226 902 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 902 I C 2.596 178.900 176.117 0.312 0.000 1.100 902 I CA 1.613 63.073 61.300 0.267 0.000 1.374 902 I CB -1.380 36.723 38.000 0.172 0.000 1.057 902 I HN 0.449 nan 8.210 nan 0.000 0.413 903 Q N 0.397 120.378 119.800 0.302 0.000 2.096 903 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 903 Q C 2.153 178.302 176.000 0.249 0.000 0.982 903 Q CA 1.188 57.191 55.803 0.334 0.000 0.850 903 Q CB -0.112 28.782 28.738 0.260 0.000 0.901 903 Q HN 0.381 nan 8.270 nan 0.000 0.422 904 K N 0.111 120.622 120.400 0.184 0.000 2.209 904 K HA -0.118 4.201 4.320 -0.001 0.000 0.204 904 K C 1.773 178.368 176.600 -0.009 0.000 1.048 904 K CA 1.022 57.372 56.287 0.105 0.000 0.940 904 K CB -0.233 32.265 32.500 -0.005 0.000 0.729 904 K HN 0.180 nan 8.250 nan 0.000 0.451 905 F N -0.062 119.908 119.950 0.034 0.000 2.186 905 F HA -0.069 4.457 4.527 -0.002 0.000 0.299 905 F C 2.064 177.755 175.800 -0.181 0.000 1.090 905 F CA 1.007 58.962 58.000 -0.076 0.000 1.307 905 F CB -0.513 38.430 39.000 -0.095 0.000 1.019 905 F HN -0.071 nan 8.300 nan 0.000 0.489 906 F N -0.089 119.912 119.950 0.084 0.000 2.234 906 F HA -0.151 4.375 4.527 -0.002 0.000 0.299 906 F C 2.446 177.876 175.800 -0.617 0.000 1.087 906 F CA 1.278 59.224 58.000 -0.089 0.000 1.340 906 F CB -0.329 38.694 39.000 0.038 0.000 1.031 906 F HN -0.005 nan 8.300 nan 0.000 0.500 907 E N -0.480 119.394 120.200 -0.543 0.000 2.112 907 E HA -0.107 4.242 4.350 -0.001 0.000 0.190 907 E C 1.008 176.969 176.600 -1.065 0.000 0.979 907 E CA 1.077 56.741 56.400 -1.226 0.000 0.814 907 E CB 0.073 29.322 29.700 -0.753 0.000 0.762 907 E HN 0.401 nan 8.360 nan 0.000 0.460 908 F N -0.840 118.916 119.950 -0.323 0.000 2.798 908 F HA 0.343 4.870 4.527 -0.001 0.000 0.328 908 F C 0.871 176.568 175.800 -0.172 0.000 1.098 908 F CA -0.275 57.592 58.000 -0.223 0.000 1.172 908 F CB 1.008 39.879 39.000 -0.216 0.000 1.072 908 F HN -0.052 nan 8.300 nan 0.000 0.555 909 G N 0.358 109.157 108.800 -0.000 0.000 2.588 909 G HA2 0.394 4.353 3.960 -0.001 0.000 0.281 909 G HA3 0.394 4.353 3.960 -0.001 0.000 0.281 909 G C -0.000 174.897 174.900 -0.004 0.000 1.236 909 G CA -0.263 44.862 45.100 0.042 0.000 0.969 909 G HN 0.172 nan 8.290 nan 0.000 0.504 910 S N -0.845 114.832 115.700 -0.040 0.000 2.632 910 S HA 0.163 4.632 4.470 -0.001 0.000 0.267 910 S C 1.424 175.987 174.600 -0.062 0.000 1.276 910 S CA -0.483 57.684 58.200 -0.055 0.000 0.998 910 S CB 1.285 64.435 63.200 -0.083 0.000 0.953 910 S HN 0.665 nan 8.310 nan 0.000 0.547 911 L N 1.143 122.349 121.223 -0.029 0.000 2.079 911 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 911 L C 2.127 178.972 176.870 -0.040 0.000 1.081 911 L CA 1.984 56.820 54.840 -0.007 0.000 0.752 911 L CB -1.654 40.411 42.059 0.010 0.000 0.896 911 L HN 0.863 nan 8.230 nan 0.000 0.433 912 E N -0.620 119.532 120.200 -0.080 0.000 2.110 912 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 912 E C 2.202 178.680 176.600 -0.202 0.000 0.988 912 E CA 1.460 57.797 56.400 -0.105 0.000 0.804 912 E CB -0.259 29.379 29.700 -0.103 0.000 0.745 912 E HN 0.632 nan 8.360 nan 0.000 0.458 913 Q N 0.517 120.092 119.800 -0.375 0.000 2.083 913 Q HA -0.067 4.272 4.340 -0.001 0.000 0.198 913 Q C 1.941 177.720 176.000 -0.369 0.000 0.969 913 Q CA 1.153 56.490 55.803 -0.776 0.000 0.838 913 Q CB 0.015 28.092 28.738 -1.102 0.000 0.900 913 Q HN 0.148 nan 8.270 nan 0.000 0.436 914 K N 0.267 120.550 120.400 -0.195 0.000 2.057 914 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 914 K C 2.011 178.667 176.600 0.093 0.000 1.049 914 K CA 0.921 57.181 56.287 -0.046 0.000 0.931 914 K CB -0.184 32.412 32.500 0.160 0.000 0.714 914 K HN 0.081 nan 8.250 nan 0.000 0.440 915 L N 1.144 122.397 121.223 0.051 0.000 2.046 915 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 915 L C 2.193 179.113 176.870 0.084 0.000 1.077 915 L CA 1.757 56.643 54.840 0.076 0.000 0.747 915 L CB -0.656 41.426 42.059 0.039 0.000 0.896 915 L HN 0.124 nan 8.230 nan 0.000 0.432 916 A N -0.905 121.953 122.820 0.064 0.000 1.969 916 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 916 A C 2.250 179.920 177.584 0.143 0.000 1.169 916 A CA 1.695 53.803 52.037 0.118 0.000 0.635 916 A CB -0.721 18.398 19.000 0.199 0.000 0.810 916 A HN 0.490 nan 8.150 nan 0.000 0.445 917 L N -0.902 120.403 121.223 0.137 0.000 2.056 917 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 917 L C 3.106 180.122 176.870 0.242 0.000 1.078 917 L CA 0.945 55.863 54.840 0.130 0.000 0.749 917 L CB -0.552 41.451 42.059 -0.093 0.000 0.901 917 L HN 0.426 nan 8.230 nan 0.000 0.433 918 A N 0.065 123.053 122.820 0.280 0.000 1.908 918 A HA -0.275 4.044 4.320 -0.001 0.000 0.218 918 A C 2.179 179.864 177.584 0.169 0.000 1.181 918 A CA 2.044 54.232 52.037 0.251 0.000 0.627 918 A CB -0.483 18.643 19.000 0.210 0.000 0.818 918 A HN 0.394 nan 8.150 nan 0.000 0.445 919 E N 0.111 120.393 120.200 0.136 0.000 2.150 919 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 919 E C 2.079 178.753 176.600 0.123 0.000 0.985 919 E CA 1.102 57.564 56.400 0.104 0.000 0.814 919 E CB -0.181 29.567 29.700 0.079 0.000 0.752 919 E HN 0.493 nan 8.360 nan 0.000 0.466 920 R N -0.148 120.443 120.500 0.153 0.000 2.189 920 R HA 0.047 4.386 4.340 -0.001 0.000 0.218 920 R C 2.293 178.776 176.300 0.305 0.000 1.074 920 R CA 0.877 57.091 56.100 0.189 0.000 0.991 920 R CB -0.240 30.152 30.300 0.153 0.000 0.883 920 R HN 0.356 nan 8.270 nan 0.000 0.457 921 I N 0.363 121.095 120.570 0.270 0.000 2.584 921 I HA -0.091 4.078 4.170 -0.001 0.000 0.255 921 I C 1.237 177.480 176.117 0.209 0.000 1.145 921 I CA 0.113 61.590 61.300 0.295 0.000 1.462 921 I CB -0.045 38.090 38.000 0.225 0.000 1.102 921 I HN -0.029 nan 8.210 nan 0.000 0.433 922 R N 1.439 122.006 120.500 0.111 0.000 2.485 922 R HA -0.023 4.316 4.340 -0.001 0.000 0.304 922 R C 1.048 177.235 176.300 -0.189 0.000 0.934 922 R CA 1.225 57.322 56.100 -0.006 0.000 1.102 922 R CB -0.039 30.263 30.300 0.003 0.000 0.906 922 R HN 0.493 nan 8.270 nan 0.000 0.407 923 G N 3.420 112.087 108.800 -0.221 0.000 2.195 923 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.246 923 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.246 923 G C 0.266 174.856 174.900 -0.516 0.000 0.984 923 G CA 0.272 45.137 45.100 -0.392 0.000 0.633 923 G HN 0.788 nan 8.290 nan 0.000 0.525 924 H N -0.660 118.447 119.070 0.061 0.000 2.767 924 H HA 0.400 4.955 4.556 -0.001 0.000 0.260 924 H C 2.046 177.433 175.328 0.099 0.000 1.172 924 H CA 0.391 56.499 56.048 0.101 0.000 1.048 924 H CB 0.230 30.133 29.762 0.236 0.000 1.697 924 H HN 0.243 nan 8.280 nan 0.000 0.606 925 V N 0.999 120.975 119.914 0.104 0.000 2.343 925 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 925 V C 2.465 178.586 176.094 0.046 0.000 1.051 925 V CA 1.549 63.893 62.300 0.074 0.000 1.036 925 V CB -0.371 31.476 31.823 0.041 0.000 0.654 925 V HN 0.224 nan 8.190 nan 0.000 0.451 926 L N -0.094 121.135 121.223 0.010 0.000 2.027 926 L HA -0.104 4.235 4.340 -0.001 0.000 0.206 926 L C 2.644 179.501 176.870 -0.021 0.000 1.074 926 L CA 2.387 57.198 54.840 -0.049 0.000 0.745 926 L CB -0.829 41.117 42.059 -0.187 0.000 0.898 926 L HN 0.312 nan 8.230 nan 0.000 0.433 927 S N -0.911 114.807 115.700 0.031 0.000 2.359 927 S HA -0.181 4.288 4.470 -0.001 0.000 0.224 927 S C 2.043 176.679 174.600 0.060 0.000 1.035 927 S CA 1.772 60.011 58.200 0.064 0.000 1.018 927 S CB -0.406 62.886 63.200 0.153 0.000 0.876 927 S HN 0.474 nan 8.310 nan 0.000 0.448 928 L N 0.892 122.165 121.223 0.083 0.000 2.056 928 L HA -0.025 4.314 4.340 -0.001 0.000 0.207 928 L C 2.908 179.766 176.870 -0.020 0.000 1.078 928 L CA 1.150 55.998 54.840 0.014 0.000 0.749 928 L CB -0.646 41.426 42.059 0.021 0.000 0.901 928 L HN 0.404 nan 8.230 nan 0.000 0.433 929 A N -0.107 122.709 122.820 -0.007 0.000 1.972 929 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 929 A C 2.097 179.659 177.584 -0.036 0.000 1.169 929 A CA 1.309 53.334 52.037 -0.020 0.000 0.635 929 A CB -0.562 18.434 19.000 -0.007 0.000 0.810 929 A HN 0.416 nan 8.150 nan 0.000 0.446 930 L N -0.680 120.520 121.223 -0.038 0.000 2.591 930 L HA 0.072 4.411 4.340 -0.001 0.000 0.228 930 L C 1.061 177.885 176.870 -0.076 0.000 1.133 930 L CA -0.080 54.730 54.840 -0.050 0.000 0.880 930 L CB -0.038 41.997 42.059 -0.040 0.000 1.033 930 L HN 0.382 nan 8.230 nan 0.000 0.450 931 Q N 0.545 120.291 119.800 -0.090 0.000 2.241 931 Q HA 0.101 4.440 4.340 -0.001 0.000 0.254 931 Q C 0.757 176.612 176.000 -0.241 0.000 0.917 931 Q CA -0.141 55.576 55.803 -0.143 0.000 0.919 931 Q CB 2.141 30.815 28.738 -0.106 0.000 1.237 931 Q HN 0.166 nan 8.270 nan 0.000 0.434 932 M N 3.642 122.998 119.600 -0.407 0.000 2.144 932 M HA -0.244 4.235 4.480 -0.001 0.000 0.260 932 M C 0.346 176.230 176.300 -0.693 0.000 1.067 932 M CA 2.063 56.987 55.300 -0.626 0.000 1.095 932 M CB 0.089 32.132 32.600 -0.928 0.000 1.365 932 M HN 0.722 nan 8.290 nan 0.000 0.406 933 Y N -2.162 118.047 120.300 -0.153 0.000 2.500 933 Y HA 0.261 4.810 4.550 -0.002 0.000 0.284 933 Y C 2.414 178.211 175.900 -0.171 0.000 1.118 933 Y CA 0.242 58.224 58.100 -0.197 0.000 1.241 933 Y CB -0.743 37.581 38.460 -0.228 0.000 1.171 933 Y HN 0.254 nan 8.280 nan 0.000 0.540 934 G N 0.313 109.070 108.800 -0.071 0.000 2.450 934 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.220 934 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.220 934 G C 1.651 176.509 174.900 -0.069 0.000 1.130 934 G CA 1.290 46.335 45.100 -0.090 0.000 0.760 934 G HN 0.624 nan 8.290 nan 0.000 0.557 935 C N -0.041 119.209 119.300 -0.084 0.000 2.419 935 C HA 0.205 4.664 4.460 -0.001 0.000 0.281 935 C C 2.643 177.602 174.990 -0.052 0.000 1.336 935 C CA 0.359 59.341 59.018 -0.060 0.000 1.770 935 C CB -0.696 27.009 27.740 -0.058 0.000 1.929 935 C HN 0.260 nan 8.230 nan 0.000 0.509 936 R N 1.196 121.658 120.500 -0.063 0.000 2.153 936 R HA 0.108 4.447 4.340 -0.001 0.000 0.218 936 R C 2.291 178.586 176.300 -0.010 0.000 1.072 936 R CA 0.903 56.977 56.100 -0.045 0.000 0.990 936 R CB -1.103 29.160 30.300 -0.060 0.000 0.889 936 R HN 0.567 nan 8.270 nan 0.000 0.452 937 V N 1.553 121.465 119.914 -0.003 0.000 2.307 937 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 937 V C 2.354 178.422 176.094 -0.045 0.000 1.045 937 V CA 1.299 63.629 62.300 0.050 0.000 1.024 937 V CB -0.354 31.516 31.823 0.079 0.000 0.651 937 V HN 0.080 nan 8.190 nan 0.000 0.449 938 I N 0.004 120.541 120.570 -0.054 0.000 2.226 938 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 938 I C 2.574 178.619 176.117 -0.120 0.000 1.100 938 I CA 1.601 62.847 61.300 -0.090 0.000 1.374 938 I CB -1.397 36.578 38.000 -0.042 0.000 1.057 938 I HN 0.447 nan 8.210 nan 0.000 0.413 939 Q N 0.178 119.935 119.800 -0.073 0.000 2.061 939 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 939 Q C 2.271 178.229 176.000 -0.070 0.000 0.984 939 Q CA 1.251 57.018 55.803 -0.061 0.000 0.846 939 Q CB -0.090 28.633 28.738 -0.024 0.000 0.902 939 Q HN 0.326 nan 8.270 nan 0.000 0.421 940 K N 0.340 120.714 120.400 -0.044 0.000 2.097 940 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 940 K C 1.986 178.510 176.600 -0.127 0.000 1.050 940 K CA 1.102 57.415 56.287 0.045 0.000 0.938 940 K CB -0.289 32.303 32.500 0.154 0.000 0.718 940 K HN 0.178 nan 8.250 nan 0.000 0.442 941 A N 1.251 123.710 122.820 -0.603 0.000 1.902 941 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 941 A C 2.292 179.657 177.584 -0.365 0.000 1.181 941 A CA 1.189 52.596 52.037 -1.051 0.000 0.623 941 A CB -0.595 17.706 19.000 -1.165 0.000 0.818 941 A HN 0.213 nan 8.150 nan 0.000 0.443 942 L N -0.785 120.297 121.223 -0.234 0.000 2.131 942 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 942 L C 2.579 179.354 176.870 -0.158 0.000 1.092 942 L CA 1.734 56.484 54.840 -0.150 0.000 0.759 942 L CB -0.394 41.592 42.059 -0.122 0.000 0.903 942 L HN 0.633 nan 8.230 nan 0.000 0.435 943 E N -0.109 119.979 120.200 -0.187 0.000 2.274 943 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 943 E C 1.360 177.603 176.600 -0.596 0.000 0.996 943 E CA 1.025 57.202 56.400 -0.372 0.000 0.840 943 E CB 0.192 29.658 29.700 -0.390 0.000 0.772 943 E HN 0.494 nan 8.360 nan 0.000 0.491 944 F N 0.305 120.211 119.950 -0.074 0.000 2.746 944 F HA 0.284 4.810 4.527 -0.001 0.000 0.320 944 F C 0.709 176.526 175.800 0.029 0.000 1.097 944 F CA -0.680 57.315 58.000 -0.008 0.000 1.195 944 F CB 0.595 39.629 39.000 0.058 0.000 1.056 944 F HN -0.037 nan 8.300 nan 0.000 0.562 945 I N -1.639 119.006 120.570 0.125 0.000 2.918 945 I HA 0.619 4.788 4.170 -0.001 0.000 0.316 945 I C -2.536 173.616 176.117 0.057 0.000 1.001 945 I CA -2.424 58.949 61.300 0.122 0.000 1.142 945 I CB 0.725 38.790 38.000 0.109 0.000 1.356 945 I HN -0.285 nan 8.210 nan 0.000 0.524 946 P HA 0.186 nan 4.420 nan 0.000 0.272 946 P C 0.442 177.751 177.300 0.017 0.000 1.223 946 P CA -0.184 62.936 63.100 0.033 0.000 0.784 946 P CB 0.826 32.548 31.700 0.038 0.000 0.923 947 S N 0.570 116.273 115.700 0.006 0.000 2.389 947 S HA -0.242 4.227 4.470 -0.001 0.000 0.231 947 S C 1.471 176.074 174.600 0.005 0.000 1.052 947 S CA 1.932 60.132 58.200 -0.000 0.000 1.053 947 S CB -0.832 62.367 63.200 -0.001 0.000 0.886 947 S HN 0.611 nan 8.310 nan 0.000 0.456 948 D N 0.641 121.047 120.400 0.011 0.000 2.104 948 D HA -0.091 4.548 4.640 -0.001 0.000 0.194 948 D C 2.200 178.509 176.300 0.015 0.000 0.994 948 D CA 1.165 55.172 54.000 0.012 0.000 0.830 948 D CB -0.239 40.570 40.800 0.014 0.000 0.959 948 D HN 0.262 nan 8.370 nan 0.000 0.452 949 Q N -0.158 119.657 119.800 0.025 0.000 2.245 949 Q HA 0.032 4.371 4.340 -0.001 0.000 0.201 949 Q C 2.085 178.096 176.000 0.019 0.000 0.955 949 Q CA 0.654 56.476 55.803 0.032 0.000 0.870 949 Q CB 0.029 28.801 28.738 0.058 0.000 0.945 949 Q HN 0.406 nan 8.270 nan 0.000 0.461 950 Q N 0.001 119.806 119.800 0.008 0.000 2.016 950 Q HA -0.127 4.212 4.340 -0.001 0.000 0.200 950 Q C 1.673 177.677 176.000 0.007 0.000 0.978 950 Q CA 1.409 57.208 55.803 -0.005 0.000 0.833 950 Q CB -0.170 28.557 28.738 -0.017 0.000 0.895 950 Q HN 0.540 nan 8.270 nan 0.000 0.427 951 N N 0.388 119.093 118.700 0.009 0.000 2.104 951 N HA -0.192 4.548 4.740 -0.001 0.000 0.190 951 N C 1.633 177.145 175.510 0.005 0.000 1.024 951 N CA 0.859 53.918 53.050 0.014 0.000 0.853 951 N CB -0.024 38.467 38.487 0.008 0.000 1.008 951 N HN 0.270 nan 8.380 nan 0.000 0.424 952 E N 0.559 120.761 120.200 0.002 0.000 2.110 952 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 952 E C 1.951 178.550 176.600 -0.001 0.000 0.988 952 E CA 0.889 57.286 56.400 -0.004 0.000 0.804 952 E CB 0.050 29.753 29.700 0.004 0.000 0.745 952 E HN 0.397 nan 8.360 nan 0.000 0.458 953 M N 0.192 119.799 119.600 0.011 0.000 2.098 953 M HA -0.142 4.337 4.480 -0.001 0.000 0.262 953 M C 2.600 178.919 176.300 0.031 0.000 1.072 953 M CA 1.138 56.448 55.300 0.017 0.000 1.133 953 M CB -0.147 32.460 32.600 0.011 0.000 1.344 953 M HN 0.122 nan 8.290 nan 0.000 0.414 954 V N 0.121 120.064 119.914 0.050 0.000 2.469 954 V HA -0.267 3.852 4.120 -0.001 0.000 0.251 954 V C 2.105 178.274 176.094 0.126 0.000 1.064 954 V CA 2.167 64.541 62.300 0.123 0.000 1.066 954 V CB -1.440 30.480 31.823 0.162 0.000 0.667 954 V HN 0.587 nan 8.190 nan 0.000 0.461 955 R N 0.775 121.268 120.500 -0.013 0.000 2.189 955 R HA -0.077 4.262 4.340 -0.001 0.000 0.223 955 R C 1.883 178.089 176.300 -0.156 0.000 1.092 955 R CA 1.769 57.749 56.100 -0.201 0.000 0.989 955 R CB -0.716 29.479 30.300 -0.176 0.000 0.876 955 R HN 0.594 nan 8.270 nan 0.000 0.457 956 E N 0.537 120.715 120.200 -0.037 0.000 2.418 956 E HA -0.075 4.274 4.350 -0.001 0.000 0.197 956 E C 0.992 177.649 176.600 0.094 0.000 1.026 956 E CA 0.346 56.749 56.400 0.005 0.000 0.862 956 E CB 0.147 29.851 29.700 0.006 0.000 0.799 956 E HN 0.226 nan 8.360 nan 0.000 0.518 957 L N 0.861 122.160 121.223 0.127 0.000 2.492 957 L HA 0.020 4.359 4.340 -0.001 0.000 0.223 957 L C 0.534 177.583 176.870 0.299 0.000 1.132 957 L CA 0.603 55.599 54.840 0.260 0.000 0.850 957 L CB -0.484 41.749 42.059 0.290 0.000 0.966 957 L HN -0.028 nan 8.230 nan 0.000 0.454 958 D N 0.235 120.632 120.400 -0.005 0.000 2.531 958 D HA 0.287 4.927 4.640 -0.001 0.000 0.239 958 D C 1.443 177.665 176.300 -0.130 0.000 1.144 958 D CA 1.310 55.198 54.000 -0.187 0.000 0.869 958 D CB 0.474 40.965 40.800 -0.516 0.000 1.160 958 D HN 0.325 nan 8.370 nan 0.000 0.484 959 G N 3.847 112.587 108.800 -0.100 0.000 2.176 959 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.253 959 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.253 959 G C 0.710 175.346 174.900 -0.440 0.000 0.979 959 G CA 0.386 45.309 45.100 -0.296 0.000 0.641 959 G HN 0.693 nan 8.290 nan 0.000 0.530 960 H N -0.975 118.146 119.070 0.085 0.000 2.885 960 H HA 0.337 4.892 4.556 -0.001 0.000 0.254 960 H C 2.018 177.392 175.328 0.078 0.000 1.185 960 H CA 0.432 56.520 56.048 0.066 0.000 1.029 960 H CB 0.258 30.051 29.762 0.052 0.000 1.743 960 H HN 0.239 nan 8.280 nan 0.000 0.632 961 V N 1.150 121.171 119.914 0.178 0.000 2.233 961 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 961 V C 2.611 178.782 176.094 0.127 0.000 1.050 961 V CA 1.638 64.019 62.300 0.134 0.000 1.010 961 V CB -0.460 31.400 31.823 0.062 0.000 0.637 961 V HN 0.303 nan 8.190 nan 0.000 0.444 962 L N -0.223 121.072 121.223 0.119 0.000 2.042 962 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 962 L C 2.621 179.501 176.870 0.016 0.000 1.076 962 L CA 2.042 56.922 54.840 0.068 0.000 0.749 962 L CB -0.653 41.431 42.059 0.043 0.000 0.893 962 L HN 0.360 nan 8.230 nan 0.000 0.432 963 K N -0.203 120.226 120.400 0.049 0.000 2.026 963 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 963 K C 2.236 178.848 176.600 0.020 0.000 1.048 963 K CA 1.951 58.261 56.287 0.038 0.000 0.929 963 K CB -0.150 32.398 32.500 0.080 0.000 0.713 963 K HN 0.345 nan 8.250 nan 0.000 0.439 964 C N 0.232 119.558 119.300 0.042 0.000 2.440 964 C HA -0.042 4.418 4.460 -0.001 0.000 0.278 964 C C 2.598 177.575 174.990 -0.021 0.000 1.295 964 C CA 0.355 59.381 59.018 0.014 0.000 1.738 964 C CB -0.526 27.235 27.740 0.034 0.000 1.987 964 C HN 0.339 nan 8.230 nan 0.000 0.492 965 V N 1.083 120.990 119.914 -0.012 0.000 2.392 965 V HA -0.232 3.887 4.120 -0.001 0.000 0.249 965 V C 2.299 178.315 176.094 -0.129 0.000 1.059 965 V CA 1.869 64.137 62.300 -0.054 0.000 1.051 965 V CB -0.496 31.310 31.823 -0.029 0.000 0.658 965 V HN 0.603 nan 8.190 nan 0.000 0.455 966 K N -0.430 119.867 120.400 -0.172 0.000 2.400 966 K HA 0.043 4.362 4.320 -0.001 0.000 0.194 966 K C 0.473 177.131 176.600 0.097 0.000 1.033 966 K CA 0.007 56.148 56.287 -0.243 0.000 1.021 966 K CB 0.024 32.276 32.500 -0.412 0.000 0.808 966 K HN 0.508 nan 8.250 nan 0.000 0.505 967 D N 1.374 121.791 120.400 0.028 0.000 2.345 967 D HA -0.055 4.584 4.640 -0.001 0.000 0.247 967 D C 1.329 177.573 176.300 -0.094 0.000 1.108 967 D CA -0.033 53.981 54.000 0.023 0.000 0.894 967 D CB 1.061 41.850 40.800 -0.019 0.000 1.203 967 D HN 0.104 nan 8.370 nan 0.000 0.430 968 Q N 2.533 122.255 119.800 -0.130 0.000 2.181 968 Q HA -0.232 4.108 4.340 -0.001 0.000 0.205 968 Q C 0.535 176.368 176.000 -0.277 0.000 0.980 968 Q CA 1.281 56.822 55.803 -0.437 0.000 0.862 968 Q CB -0.041 28.584 28.738 -0.188 0.000 0.905 968 Q HN 0.400 nan 8.270 nan 0.000 0.429 969 N N 0.399 119.024 118.700 -0.126 0.000 2.508 969 N HA 0.033 4.772 4.740 -0.001 0.000 0.186 969 N C 1.943 177.451 175.510 -0.003 0.000 1.034 969 N CA 1.078 54.116 53.050 -0.020 0.000 0.885 969 N CB -0.466 37.967 38.487 -0.089 0.000 1.135 969 N HN 0.395 nan 8.380 nan 0.000 0.435 970 G N 1.943 110.707 108.800 -0.061 0.000 2.462 970 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.220 970 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.220 970 G C 1.397 176.243 174.900 -0.091 0.000 1.121 970 G CA 1.320 46.388 45.100 -0.053 0.000 0.758 970 G HN 0.581 nan 8.290 nan 0.000 0.559 971 N N -0.435 118.147 118.700 -0.197 0.000 2.244 971 N HA -0.150 4.589 4.740 -0.001 0.000 0.183 971 N C 1.825 177.164 175.510 -0.286 0.000 1.016 971 N CA 1.410 54.312 53.050 -0.247 0.000 0.866 971 N CB -0.595 37.707 38.487 -0.309 0.000 0.980 971 N HN 0.382 nan 8.380 nan 0.000 0.430 972 H N -0.217 118.787 119.070 -0.110 0.000 2.387 972 H HA -0.001 4.554 4.556 -0.001 0.000 0.299 972 H C 2.040 177.323 175.328 -0.075 0.000 1.090 972 H CA 1.489 57.483 56.048 -0.091 0.000 1.332 972 H CB -0.182 29.519 29.762 -0.103 0.000 1.386 972 H HN 0.156 nan 8.280 nan 0.000 0.516 973 V N 0.728 120.656 119.914 0.023 0.000 2.307 973 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 973 V C 2.818 178.892 176.094 -0.033 0.000 1.045 973 V CA 1.231 63.526 62.300 -0.007 0.000 1.024 973 V CB -0.572 31.247 31.823 -0.008 0.000 0.651 973 V HN 0.168 nan 8.190 nan 0.000 0.449 974 V N -0.385 119.504 119.914 -0.042 0.000 2.343 974 V HA -0.329 3.790 4.120 -0.001 0.000 0.247 974 V C 2.457 178.511 176.094 -0.067 0.000 1.051 974 V CA 2.043 64.311 62.300 -0.053 0.000 1.036 974 V CB -0.795 31.009 31.823 -0.031 0.000 0.654 974 V HN 0.585 nan 8.190 nan 0.000 0.451 975 Q N -0.242 119.519 119.800 -0.066 0.000 2.096 975 Q HA -0.283 4.056 4.340 -0.001 0.000 0.204 975 Q C 2.378 178.322 176.000 -0.093 0.000 0.982 975 Q CA 1.802 57.564 55.803 -0.068 0.000 0.850 975 Q CB -0.234 28.469 28.738 -0.059 0.000 0.901 975 Q HN 0.434 nan 8.270 nan 0.000 0.422 976 K N 0.603 120.957 120.400 -0.077 0.000 2.097 976 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 976 K C 1.925 178.449 176.600 -0.127 0.000 1.049 976 K CA 1.267 57.494 56.287 -0.100 0.000 0.933 976 K CB -0.514 31.945 32.500 -0.070 0.000 0.717 976 K HN 0.204 nan 8.250 nan 0.000 0.442 977 C N 0.115 119.353 119.300 -0.103 0.000 2.413 977 C HA -0.067 4.392 4.460 -0.001 0.000 0.276 977 C C 2.463 177.371 174.990 -0.136 0.000 1.248 977 C CA 0.768 59.724 59.018 -0.103 0.000 1.742 977 C CB -0.854 26.835 27.740 -0.085 0.000 2.017 977 C HN 0.480 nan 8.230 nan 0.000 0.481 978 I N 0.773 121.253 120.570 -0.150 0.000 2.286 978 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 978 I C 2.449 178.390 176.117 -0.294 0.000 1.115 978 I CA 1.628 62.830 61.300 -0.163 0.000 1.392 978 I CB -0.481 37.453 38.000 -0.109 0.000 1.065 978 I HN 0.460 nan 8.210 nan 0.000 0.418 979 E N -0.410 119.529 120.200 -0.435 0.000 2.158 979 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 979 E C 2.081 178.450 176.600 -0.386 0.000 0.982 979 E CA 1.181 57.125 56.400 -0.761 0.000 0.823 979 E CB 0.020 29.390 29.700 -0.550 0.000 0.766 979 E HN 0.543 nan 8.360 nan 0.000 0.468 980 C N 0.053 119.210 119.300 -0.238 0.000 2.689 980 C HA 0.213 4.672 4.460 -0.001 0.000 0.336 980 C C 1.029 175.952 174.990 -0.112 0.000 1.304 980 C CA -0.570 58.351 59.018 -0.163 0.000 1.860 980 C CB 0.397 28.041 27.740 -0.161 0.000 2.405 980 C HN 0.030 nan 8.230 nan 0.000 0.557 981 V N 2.205 122.060 119.914 -0.097 0.000 2.686 981 V HA 0.137 4.257 4.120 -0.001 0.000 0.295 981 V C 0.105 176.173 176.094 -0.044 0.000 1.057 981 V CA -0.160 62.104 62.300 -0.060 0.000 1.012 981 V CB 0.826 32.620 31.823 -0.047 0.000 1.006 981 V HN 0.476 nan 8.190 nan 0.000 0.477 982 Q N 6.019 125.803 119.800 -0.026 0.000 2.283 982 Q HA 0.010 4.350 4.340 -0.001 0.000 0.301 982 Q C -1.215 174.776 176.000 -0.015 0.000 1.063 982 Q CA -0.862 54.932 55.803 -0.015 0.000 0.952 982 Q CB 0.469 29.203 28.738 -0.007 0.000 1.166 982 Q HN 0.521 nan 8.270 nan 0.000 0.381 983 P HA -0.291 nan 4.420 nan 0.000 0.216 983 P C 0.803 178.093 177.300 -0.016 0.000 1.150 983 P CA 1.502 64.591 63.100 -0.019 0.000 0.843 983 P CB 0.196 31.891 31.700 -0.008 0.000 0.787 984 Q N 0.122 119.921 119.800 -0.003 0.000 2.226 984 Q HA -0.054 4.285 4.340 -0.001 0.000 0.204 984 Q C 1.794 177.809 176.000 0.026 0.000 0.975 984 Q CA 1.432 57.239 55.803 0.007 0.000 0.866 984 Q CB -1.569 27.174 28.738 0.008 0.000 0.915 984 Q HN 0.242 nan 8.270 nan 0.000 0.440 985 S N 0.582 116.300 115.700 0.030 0.000 2.603 985 S HA 0.202 4.671 4.470 -0.001 0.000 0.220 985 S C 1.591 176.258 174.600 0.113 0.000 0.967 985 S CA 0.120 58.367 58.200 0.077 0.000 0.920 985 S CB 0.044 63.279 63.200 0.058 0.000 0.773 985 S HN 0.278 nan 8.310 nan 0.000 0.529 986 L N 0.599 121.822 121.223 -0.001 0.000 2.640 986 L HA 0.223 4.562 4.340 -0.001 0.000 0.230 986 L C 2.207 178.947 176.870 -0.216 0.000 1.123 986 L CA 0.054 54.803 54.840 -0.152 0.000 0.900 986 L CB -0.130 41.829 42.059 -0.168 0.000 1.146 986 L HN 0.161 nan 8.230 nan 0.000 0.484 987 Q N 1.496 121.261 119.800 -0.057 0.000 2.112 987 Q HA -0.248 4.091 4.340 -0.001 0.000 0.206 987 Q C 2.025 177.982 176.000 -0.072 0.000 0.987 987 Q CA 2.306 58.076 55.803 -0.056 0.000 0.858 987 Q CB -0.368 28.378 28.738 0.014 0.000 0.905 987 Q HN 0.626 nan 8.270 nan 0.000 0.420 988 F N -1.828 118.059 119.950 -0.105 0.000 2.333 988 F HA 0.010 4.536 4.527 -0.002 0.000 0.300 988 F C 1.540 177.235 175.800 -0.174 0.000 1.083 988 F CA 0.683 58.617 58.000 -0.111 0.000 1.395 988 F CB -0.362 38.587 39.000 -0.085 0.000 1.056 988 F HN 0.051 nan 8.300 nan 0.000 0.529 989 I N 0.374 120.300 120.570 -1.073 0.000 2.333 989 I HA -0.202 3.967 4.170 -0.001 0.000 0.246 989 I C 2.363 177.916 176.117 -0.940 0.000 1.106 989 I CA 0.501 61.166 61.300 -1.058 0.000 1.411 989 I CB -0.393 36.976 38.000 -1.052 0.000 1.082 989 I HN 0.127 nan 8.210 nan 0.000 0.420 990 I N 0.838 121.029 120.570 -0.632 0.000 2.226 990 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 990 I C 2.130 178.098 176.117 -0.248 0.000 1.100 990 I CA 1.675 62.715 61.300 -0.433 0.000 1.374 990 I CB -1.321 36.551 38.000 -0.213 0.000 1.057 990 I HN 0.256 nan 8.210 nan 0.000 0.413 991 D N 1.172 121.468 120.400 -0.174 0.000 2.149 991 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 991 D C 2.210 178.495 176.300 -0.025 0.000 0.990 991 D CA 1.535 55.501 54.000 -0.056 0.000 0.839 991 D CB -0.066 40.729 40.800 -0.009 0.000 0.948 991 D HN 0.318 nan 8.370 nan 0.000 0.460 992 A N -0.046 122.727 122.820 -0.079 0.000 2.067 992 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 992 A C 1.883 179.601 177.584 0.223 0.000 1.158 992 A CA 0.540 52.597 52.037 0.033 0.000 0.661 992 A CB -0.874 18.127 19.000 0.003 0.000 0.801 992 A HN 0.270 nan 8.150 nan 0.000 0.452 993 F N -0.489 119.431 119.950 -0.051 0.000 2.811 993 F HA 0.065 4.591 4.527 -0.002 0.000 0.301 993 F C 0.978 176.764 175.800 -0.023 0.000 1.151 993 F CA -0.204 57.767 58.000 -0.048 0.000 1.412 993 F CB 0.178 39.140 39.000 -0.064 0.000 1.113 993 F HN 0.029 nan 8.300 nan 0.000 0.579 994 K N 1.142 121.641 120.400 0.166 0.000 2.453 994 K HA 0.113 4.432 4.320 -0.001 0.000 0.280 994 K C 0.910 177.562 176.600 0.086 0.000 1.045 994 K CA 0.791 57.140 56.287 0.104 0.000 1.059 994 K CB 0.063 32.605 32.500 0.070 0.000 0.901 994 K HN 0.324 nan 8.250 nan 0.000 0.475 995 G N 3.675 112.523 108.800 0.082 0.000 2.184 995 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.264 995 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.264 995 G C 0.443 175.372 174.900 0.048 0.000 0.975 995 G CA 0.507 45.651 45.100 0.073 0.000 0.642 995 G HN 0.608 nan 8.290 nan 0.000 0.536 996 Q N -0.456 119.358 119.800 0.023 0.000 2.217 996 Q HA 0.369 4.709 4.340 -0.001 0.000 0.217 996 Q C 2.459 178.378 176.000 -0.135 0.000 0.844 996 Q CA 0.588 56.361 55.803 -0.050 0.000 0.957 996 Q CB 0.475 29.172 28.738 -0.069 0.000 1.127 996 Q HN 0.465 nan 8.270 nan 0.000 0.503 997 V N 0.746 120.608 119.914 -0.086 0.000 2.332 997 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 997 V C 1.946 177.949 176.094 -0.151 0.000 1.055 997 V CA 1.911 64.132 62.300 -0.131 0.000 1.038 997 V CB -0.711 31.095 31.823 -0.027 0.000 0.651 997 V HN 0.295 nan 8.190 nan 0.000 0.450 998 F N 1.330 121.108 119.950 -0.286 0.000 2.102 998 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 998 F C 2.312 177.975 175.800 -0.229 0.000 1.105 998 F CA 1.665 59.448 58.000 -0.361 0.000 1.239 998 F CB -0.377 38.174 39.000 -0.748 0.000 0.991 998 F HN 0.078 nan 8.300 nan 0.000 0.474 999 A N 0.686 123.338 122.820 -0.280 0.000 1.902 999 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 999 A C 2.216 179.613 177.584 -0.312 0.000 1.181 999 A CA 1.804 53.661 52.037 -0.300 0.000 0.623 999 A CB -1.171 17.758 19.000 -0.118 0.000 0.818 999 A HN 0.518 nan 8.150 nan 0.000 0.443 1000 L N -0.639 120.391 121.223 -0.321 0.000 2.156 1000 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 1000 L C 2.570 179.273 176.870 -0.279 0.000 1.095 1000 L CA 1.193 55.826 54.840 -0.345 0.000 0.770 1000 L CB -0.305 41.438 42.059 -0.527 0.000 0.914 1000 L HN 0.278 nan 8.230 nan 0.000 0.439 1001 S N -0.885 114.634 115.700 -0.301 0.000 2.453 1001 S HA -0.088 4.381 4.470 -0.001 0.000 0.231 1001 S C 1.676 176.147 174.600 -0.215 0.000 1.005 1001 S CA 1.452 59.513 58.200 -0.232 0.000 0.949 1001 S CB -0.183 62.893 63.200 -0.205 0.000 0.774 1001 S HN 0.591 nan 8.310 nan 0.000 0.510 1002 T N -0.787 113.573 114.554 -0.324 0.000 3.223 1002 T HA 0.183 4.532 4.350 -0.001 0.000 0.259 1002 T C 0.018 174.678 174.700 -0.066 0.000 1.015 1002 T CA -0.387 61.575 62.100 -0.230 0.000 0.908 1002 T CB -0.149 68.424 68.868 -0.491 0.000 1.054 1002 T HN 0.301 nan 8.240 nan 0.000 0.567 1003 H N 2.039 120.956 119.070 -0.254 0.000 2.469 1003 H HA 0.312 4.867 4.556 -0.002 0.000 0.342 1003 H C -2.041 172.877 175.328 -0.683 0.000 1.115 1003 H CA -2.194 53.626 56.048 -0.379 0.000 1.204 1003 H CB 2.915 32.487 29.762 -0.315 0.000 1.492 1003 H HN -0.106 nan 8.280 nan 0.000 0.499 1004 P HA -0.135 nan 4.420 nan 0.000 0.220 1004 P C 0.592 177.541 177.300 -0.585 0.000 1.148 1004 P CA 1.370 63.621 63.100 -1.415 0.000 0.803 1004 P CB 0.204 30.990 31.700 -1.525 0.000 0.782 1005 Y N -0.662 119.568 120.300 -0.117 0.000 2.464 1005 Y HA 0.230 4.779 4.550 -0.002 0.000 0.288 1005 Y C 2.974 178.817 175.900 -0.094 0.000 1.133 1005 Y CA 0.224 58.279 58.100 -0.074 0.000 1.223 1005 Y CB -0.971 37.477 38.460 -0.020 0.000 1.187 1005 Y HN -0.085 nan 8.280 nan 0.000 0.539 1006 G N 0.519 109.373 108.800 0.090 0.000 2.450 1006 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.220 1006 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.220 1006 G C 1.632 176.442 174.900 -0.151 0.000 1.130 1006 G CA 1.356 46.362 45.100 -0.156 0.000 0.760 1006 G HN 0.624 nan 8.290 nan 0.000 0.557 1007 C N 0.065 119.291 119.300 -0.123 0.000 2.419 1007 C HA 0.182 4.641 4.460 -0.001 0.000 0.281 1007 C C 2.687 177.625 174.990 -0.086 0.000 1.336 1007 C CA 0.410 59.363 59.018 -0.108 0.000 1.770 1007 C CB -0.791 26.910 27.740 -0.064 0.000 1.929 1007 C HN 0.299 nan 8.230 nan 0.000 0.509 1008 R N 1.359 121.816 120.500 -0.072 0.000 2.090 1008 R HA 0.044 4.383 4.340 -0.001 0.000 0.228 1008 R C 2.318 178.581 176.300 -0.061 0.000 1.110 1008 R CA 1.202 57.269 56.100 -0.056 0.000 0.973 1008 R CB -1.048 29.224 30.300 -0.047 0.000 0.869 1008 R HN 0.575 nan 8.270 nan 0.000 0.440 1009 V N 1.826 121.700 119.914 -0.067 0.000 2.358 1009 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 1009 V C 2.489 178.579 176.094 -0.006 0.000 1.047 1009 V CA 1.313 63.598 62.300 -0.026 0.000 1.035 1009 V CB -0.412 31.411 31.823 -0.000 0.000 0.658 1009 V HN 0.129 nan 8.190 nan 0.000 0.452 1010 I N 0.149 120.675 120.570 -0.074 0.000 2.208 1010 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 1010 I C 2.648 178.694 176.117 -0.119 0.000 1.097 1010 I CA 1.763 63.017 61.300 -0.077 0.000 1.363 1010 I CB -1.203 36.715 38.000 -0.137 0.000 1.051 1010 I HN 0.471 nan 8.210 nan 0.000 0.413 1011 Q N 0.055 119.744 119.800 -0.185 0.000 2.084 1011 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 1011 Q C 2.339 178.209 176.000 -0.218 0.000 0.978 1011 Q CA 1.065 56.634 55.803 -0.390 0.000 0.844 1011 Q CB -0.168 28.366 28.738 -0.339 0.000 0.898 1011 Q HN 0.435 nan 8.270 nan 0.000 0.426 1012 R N 0.581 121.050 120.500 -0.052 0.000 2.081 1012 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 1012 R C 2.239 178.601 176.300 0.104 0.000 1.131 1012 R CA 0.954 57.102 56.100 0.081 0.000 0.960 1012 R CB -0.697 29.633 30.300 0.049 0.000 0.856 1012 R HN 0.309 nan 8.270 nan 0.000 0.436 1013 I N 1.349 121.943 120.570 0.040 0.000 2.163 1013 I HA -0.261 3.909 4.170 -0.001 0.000 0.243 1013 I C 2.428 178.560 176.117 0.026 0.000 1.085 1013 I CA 1.313 62.639 61.300 0.042 0.000 1.347 1013 I CB -1.000 37.037 38.000 0.061 0.000 1.044 1013 I HN 0.117 nan 8.210 nan 0.000 0.408 1014 L N 0.091 121.303 121.223 -0.018 0.000 2.191 1014 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 1014 L C 2.358 179.244 176.870 0.027 0.000 1.103 1014 L CA 1.202 56.042 54.840 0.000 0.000 0.769 1014 L CB -0.477 41.561 42.059 -0.034 0.000 0.908 1014 L HN 0.298 nan 8.230 nan 0.000 0.438 1015 E N -1.360 118.837 120.200 -0.005 0.000 2.122 1015 E HA -0.084 4.265 4.350 -0.001 0.000 0.190 1015 E C 1.822 178.212 176.600 -0.350 0.000 0.977 1015 E CA 0.648 56.957 56.400 -0.152 0.000 0.820 1015 E CB 0.187 29.758 29.700 -0.216 0.000 0.770 1015 E HN 0.556 nan 8.360 nan 0.000 0.462 1016 H N -1.241 117.823 119.070 -0.011 0.000 2.681 1016 H HA 0.207 4.762 4.556 -0.001 0.000 0.268 1016 H C 0.719 176.033 175.328 -0.024 0.000 0.967 1016 H CA -0.109 55.926 56.048 -0.021 0.000 1.233 1016 H CB 0.287 30.029 29.762 -0.034 0.000 1.445 1016 H HN 0.119 nan 8.280 nan 0.000 0.494 1017 C N 2.159 121.505 119.300 0.077 0.000 2.580 1017 C HA 0.223 4.682 4.460 -0.001 0.000 0.371 1017 C C 1.157 176.157 174.990 0.016 0.000 1.308 1017 C CA -0.630 58.407 59.018 0.031 0.000 2.428 1017 C CB 0.423 28.167 27.740 0.008 0.000 2.529 1017 C HN 0.215 nan 8.230 nan 0.000 0.657 1018 L N 2.502 123.729 121.223 0.007 0.000 2.464 1018 L HA 0.183 4.522 4.340 -0.001 0.000 0.264 1018 L C -1.350 175.525 176.870 0.009 0.000 1.199 1018 L CA -0.990 53.854 54.840 0.006 0.000 0.818 1018 L CB 0.098 42.159 42.059 0.003 0.000 1.102 1018 L HN 0.466 nan 8.230 nan 0.000 0.473 1019 P HA -0.184 nan 4.420 nan 0.000 0.218 1019 P C 0.751 178.061 177.300 0.017 0.000 1.148 1019 P CA 1.250 64.361 63.100 0.017 0.000 0.822 1019 P CB -0.003 31.707 31.700 0.017 0.000 0.784 1020 D N -0.806 119.601 120.400 0.012 0.000 2.310 1020 D HA -0.167 4.472 4.640 -0.001 0.000 0.212 1020 D C 1.576 177.881 176.300 0.008 0.000 0.965 1020 D CA 0.944 54.951 54.000 0.011 0.000 0.879 1020 D CB -0.463 40.342 40.800 0.007 0.000 0.921 1020 D HN 0.331 nan 8.370 nan 0.000 0.510 1021 Q N 0.164 119.966 119.800 0.003 0.000 2.324 1021 Q HA -0.013 4.326 4.340 -0.001 0.000 0.207 1021 Q C 2.285 178.289 176.000 0.007 0.000 0.928 1021 Q CA 1.300 57.099 55.803 -0.007 0.000 0.890 1021 Q CB 0.261 28.983 28.738 -0.025 0.000 1.001 1021 Q HN 0.438 nan 8.270 nan 0.000 0.517 1022 T N -0.483 114.081 114.554 0.016 0.000 2.985 1022 T HA -0.058 4.291 4.350 -0.001 0.000 0.266 1022 T C 1.814 176.536 174.700 0.036 0.000 1.076 1022 T CA 0.368 62.484 62.100 0.027 0.000 1.135 1022 T CB -0.148 68.737 68.868 0.028 0.000 0.890 1022 T HN 0.083 nan 8.240 nan 0.000 0.480 1023 L N 3.344 124.589 121.223 0.038 0.000 1.971 1023 L HA 0.013 4.352 4.340 -0.001 0.000 0.215 1023 L C -0.616 176.287 176.870 0.055 0.000 1.072 1023 L CA 2.181 57.050 54.840 0.049 0.000 0.758 1023 L CB -1.360 40.724 42.059 0.041 0.000 0.889 1023 L HN 0.147 nan 8.230 nan 0.000 0.433 1024 P HA -0.154 nan 4.420 nan 0.000 0.220 1024 P C 1.995 179.334 177.300 0.064 0.000 1.148 1024 P CA 1.433 64.567 63.100 0.055 0.000 0.803 1024 P CB -0.175 31.553 31.700 0.047 0.000 0.782 1025 I N -0.357 120.249 120.570 0.059 0.000 2.163 1025 I HA -0.154 4.015 4.170 -0.001 0.000 0.240 1025 I C 2.665 178.796 176.117 0.024 0.000 1.081 1025 I CA 1.125 62.460 61.300 0.057 0.000 1.353 1025 I CB -1.556 36.480 38.000 0.059 0.000 1.054 1025 I HN -0.059 nan 8.210 nan 0.000 0.407 1026 L N 0.498 121.728 121.223 0.011 0.000 2.127 1026 L HA -0.220 4.119 4.340 -0.001 0.000 0.211 1026 L C 2.607 179.473 176.870 -0.007 0.000 1.089 1026 L CA 1.284 56.090 54.840 -0.057 0.000 0.757 1026 L CB -0.478 41.589 42.059 0.014 0.000 0.899 1026 L HN 0.345 nan 8.230 nan 0.000 0.434 1027 E N 0.379 120.638 120.200 0.098 0.000 2.051 1027 E HA -0.260 4.089 4.350 -0.001 0.000 0.192 1027 E C 1.963 178.636 176.600 0.123 0.000 0.991 1027 E CA 1.467 57.952 56.400 0.142 0.000 0.799 1027 E CB 0.070 29.830 29.700 0.100 0.000 0.748 1027 E HN 0.526 nan 8.360 nan 0.000 0.449 1028 E N 0.193 120.457 120.200 0.107 0.000 2.152 1028 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 1028 E C 2.295 179.016 176.600 0.202 0.000 0.983 1028 E CA 0.609 57.113 56.400 0.173 0.000 0.818 1028 E CB 0.037 29.831 29.700 0.158 0.000 0.758 1028 E HN 0.336 nan 8.360 nan 0.000 0.467 1029 L N 0.590 121.847 121.223 0.058 0.000 2.046 1029 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 1029 L C 2.499 179.375 176.870 0.010 0.000 1.077 1029 L CA 0.986 55.828 54.840 0.004 0.000 0.747 1029 L CB -0.526 41.443 42.059 -0.151 0.000 0.896 1029 L HN 0.239 nan 8.230 nan 0.000 0.432 1030 H N 0.031 119.148 119.070 0.078 0.000 2.353 1030 H HA -0.162 4.393 4.556 -0.001 0.000 0.300 1030 H C 2.306 177.640 175.328 0.011 0.000 1.090 1030 H CA 1.346 57.418 56.048 0.041 0.000 1.327 1030 H CB -0.166 29.611 29.762 0.025 0.000 1.383 1030 H HN 0.452 nan 8.280 nan 0.000 0.508 1031 Q N -0.171 119.691 119.800 0.103 0.000 2.181 1031 Q HA -0.121 4.218 4.340 -0.001 0.000 0.205 1031 Q C 0.922 176.783 176.000 -0.232 0.000 0.980 1031 Q CA 1.083 56.829 55.803 -0.095 0.000 0.862 1031 Q CB 0.107 28.727 28.738 -0.195 0.000 0.905 1031 Q HN 0.647 nan 8.270 nan 0.000 0.429 1032 H N -1.200 117.884 119.070 0.024 0.000 2.528 1032 H HA 0.205 4.760 4.556 -0.001 0.000 0.282 1032 H C 1.148 176.503 175.328 0.045 0.000 1.097 1032 H CA 0.097 56.141 56.048 -0.007 0.000 1.121 1032 H CB 0.680 30.460 29.762 0.029 0.000 1.590 1032 H HN 0.159 nan 8.280 nan 0.000 0.553 1033 T N 0.745 115.377 114.554 0.130 0.000 2.699 1033 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 1033 T C 1.934 176.675 174.700 0.068 0.000 1.036 1033 T CA 1.577 63.737 62.100 0.101 0.000 1.147 1033 T CB 0.134 69.061 68.868 0.098 0.000 0.862 1033 T HN 0.519 nan 8.240 nan 0.000 0.446 1034 E N 0.690 120.912 120.200 0.037 0.000 2.070 1034 E HA -0.263 4.086 4.350 -0.001 0.000 0.197 1034 E C 2.283 178.891 176.600 0.013 0.000 1.004 1034 E CA 1.558 57.962 56.400 0.007 0.000 0.805 1034 E CB -0.050 29.640 29.700 -0.017 0.000 0.744 1034 E HN 0.594 nan 8.360 nan 0.000 0.451 1035 Q N -0.018 119.812 119.800 0.050 0.000 2.083 1035 Q HA -0.086 4.253 4.340 -0.001 0.000 0.198 1035 Q C 2.455 178.558 176.000 0.172 0.000 0.969 1035 Q CA 1.074 56.938 55.803 0.101 0.000 0.838 1035 Q CB -0.031 28.759 28.738 0.088 0.000 0.900 1035 Q HN 0.325 nan 8.270 nan 0.000 0.436 1036 L N 0.599 121.952 121.223 0.217 0.000 2.042 1036 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 1036 L C 2.450 179.329 176.870 0.015 0.000 1.076 1036 L CA 1.040 55.962 54.840 0.136 0.000 0.749 1036 L CB -0.796 41.340 42.059 0.129 0.000 0.893 1036 L HN 0.247 nan 8.230 nan 0.000 0.432 1037 V N -3.234 116.678 119.914 -0.003 0.000 2.720 1037 V HA -0.242 3.877 4.120 -0.001 0.000 0.256 1037 V C 1.836 177.878 176.094 -0.087 0.000 1.082 1037 V CA 1.435 63.704 62.300 -0.051 0.000 1.101 1037 V CB -0.644 31.148 31.823 -0.051 0.000 0.693 1037 V HN 0.532 nan 8.190 nan 0.000 0.479 1038 Q N 0.318 120.053 119.800 -0.108 0.000 2.356 1038 Q HA 0.172 4.511 4.340 -0.001 0.000 0.205 1038 Q C 0.328 176.362 176.000 0.056 0.000 0.901 1038 Q CA 0.197 55.901 55.803 -0.165 0.000 0.938 1038 Q CB 0.337 28.884 28.738 -0.318 0.000 1.081 1038 Q HN 0.814 nan 8.270 nan 0.000 0.517 1039 D N 0.381 120.745 120.400 -0.059 0.000 2.302 1039 D HA -0.048 4.591 4.640 -0.001 0.000 0.248 1039 D C 1.246 177.182 176.300 -0.606 0.000 1.094 1039 D CA -0.061 53.816 54.000 -0.204 0.000 0.897 1039 D CB 0.978 41.681 40.800 -0.163 0.000 1.200 1039 D HN 0.054 nan 8.370 nan 0.000 0.429 1040 Q N 2.067 121.244 119.800 -1.038 0.000 2.234 1040 Q HA -0.238 4.101 4.340 -0.001 0.000 0.206 1040 Q C 0.654 176.019 176.000 -1.058 0.000 0.980 1040 Q CA 1.513 56.208 55.803 -1.847 0.000 0.869 1040 Q CB -0.219 27.605 28.738 -1.524 0.000 0.912 1040 Q HN 0.729 nan 8.270 nan 0.000 0.436 1041 Y N -0.110 119.982 120.300 -0.347 0.000 2.559 1041 Y HA 0.322 4.871 4.550 -0.002 0.000 0.279 1041 Y C 2.643 178.488 175.900 -0.091 0.000 1.117 1041 Y CA -0.183 57.846 58.100 -0.118 0.000 1.263 1041 Y CB 0.055 38.412 38.460 -0.171 0.000 1.230 1041 Y HN 0.206 nan 8.280 nan 0.000 0.528 1042 G N 1.483 110.243 108.800 -0.066 0.000 2.442 1042 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.219 1042 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.219 1042 G C 1.243 176.098 174.900 -0.075 0.000 1.141 1042 G CA 1.502 46.554 45.100 -0.079 0.000 0.763 1042 G HN 0.611 nan 8.290 nan 0.000 0.554 1043 N N -0.766 117.830 118.700 -0.173 0.000 2.223 1043 N HA -0.165 4.574 4.740 -0.001 0.000 0.185 1043 N C 1.826 177.196 175.510 -0.233 0.000 1.016 1043 N CA 1.342 54.262 53.050 -0.217 0.000 0.863 1043 N CB -0.611 37.700 38.487 -0.293 0.000 0.983 1043 N HN 0.474 nan 8.380 nan 0.000 0.429 1044 Y N 0.006 120.305 120.300 -0.001 0.000 2.314 1044 Y HA -0.003 4.546 4.550 -0.001 0.000 0.293 1044 Y C 2.344 178.277 175.900 0.055 0.000 1.129 1044 Y CA 0.677 58.799 58.100 0.038 0.000 1.201 1044 Y CB -0.021 38.467 38.460 0.047 0.000 0.999 1044 Y HN -0.008 nan 8.280 nan 0.000 0.541 1045 V N -0.082 119.915 119.914 0.139 0.000 2.343 1045 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 1045 V C 2.135 178.276 176.094 0.080 0.000 1.051 1045 V CA 1.318 63.665 62.300 0.079 0.000 1.036 1045 V CB -0.493 31.328 31.823 -0.002 0.000 0.654 1045 V HN 0.361 nan 8.190 nan 0.000 0.451 1046 I N -0.053 120.539 120.570 0.036 0.000 2.252 1046 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 1046 I C 2.594 178.730 176.117 0.032 0.000 1.102 1046 I CA 1.536 62.849 61.300 0.022 0.000 1.385 1046 I CB -1.367 36.634 38.000 0.002 0.000 1.064 1046 I HN 0.443 nan 8.210 nan 0.000 0.414 1047 Q N -0.495 119.322 119.800 0.029 0.000 2.135 1047 Q HA -0.255 4.085 4.340 -0.001 0.000 0.204 1047 Q C 2.314 178.312 176.000 -0.003 0.000 0.981 1047 Q CA 1.443 57.254 55.803 0.013 0.000 0.856 1047 Q CB -0.399 28.361 28.738 0.037 0.000 0.902 1047 Q HN 0.566 nan 8.270 nan 0.000 0.425 1048 H N 0.407 119.477 119.070 0.001 0.000 2.319 1048 H HA -0.121 4.434 4.556 -0.002 0.000 0.299 1048 H C 1.981 177.285 175.328 -0.039 0.000 1.092 1048 H CA 1.689 57.751 56.048 0.022 0.000 1.302 1048 H CB 0.085 29.912 29.762 0.109 0.000 1.373 1048 H HN 0.070 nan 8.280 nan 0.000 0.497 1049 V N 1.337 121.346 119.914 0.158 0.000 2.407 1049 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 1049 V C 3.068 179.137 176.094 -0.042 0.000 1.055 1049 V CA 1.465 63.817 62.300 0.086 0.000 1.049 1049 V CB -0.625 31.234 31.823 0.060 0.000 0.662 1049 V HN 0.301 nan 8.190 nan 0.000 0.455 1050 L N -0.318 120.853 121.223 -0.088 0.000 2.093 1050 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 1050 L C 2.568 179.171 176.870 -0.445 0.000 1.085 1050 L CA 1.628 56.379 54.840 -0.149 0.000 0.755 1050 L CB -0.473 41.541 42.059 -0.076 0.000 0.904 1050 L HN 0.421 nan 8.230 nan 0.000 0.435 1051 E N -1.293 118.525 120.200 -0.637 0.000 2.170 1051 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 1051 E C 1.312 177.370 176.600 -0.904 0.000 0.981 1051 E CA 0.728 56.498 56.400 -1.049 0.000 0.830 1051 E CB 0.189 29.206 29.700 -1.139 0.000 0.775 1051 E HN 0.593 nan 8.360 nan 0.000 0.470 1052 H N -0.969 117.928 119.070 -0.288 0.000 3.058 1052 H HA 0.248 4.803 4.556 -0.002 0.000 0.266 1052 H C 0.888 176.165 175.328 -0.084 0.000 1.135 1052 H CA 0.291 56.219 56.048 -0.199 0.000 1.174 1052 H CB 0.438 30.021 29.762 -0.298 0.000 1.581 1052 H HN 0.011 nan 8.280 nan 0.000 0.553 1053 G N 1.084 109.891 108.800 0.012 0.000 2.616 1053 G HA2 0.283 4.242 3.960 -0.001 0.000 0.268 1053 G HA3 0.283 4.242 3.960 -0.001 0.000 0.268 1053 G C 0.235 175.161 174.900 0.044 0.000 1.213 1053 G CA -0.614 44.518 45.100 0.053 0.000 0.926 1053 G HN 0.111 nan 8.290 nan 0.000 0.523 1054 R N 0.488 121.023 120.500 0.058 0.000 2.582 1054 R HA 0.135 4.474 4.340 -0.001 0.000 0.271 1054 R C -1.457 174.872 176.300 0.049 0.000 1.078 1054 R CA -1.236 54.894 56.100 0.050 0.000 1.127 1054 R CB 0.894 31.226 30.300 0.053 0.000 1.038 1054 R HN 0.251 nan 8.270 nan 0.000 0.500 1055 P HA -0.194 nan 4.420 nan 0.000 0.215 1055 P C 0.355 177.674 177.300 0.032 0.000 1.157 1055 P CA 1.368 64.489 63.100 0.035 0.000 0.874 1055 P CB 0.276 31.992 31.700 0.026 0.000 0.790 1056 E N -0.334 119.882 120.200 0.026 0.000 2.070 1056 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 1056 E C 1.761 178.366 176.600 0.008 0.000 1.004 1056 E CA 1.530 57.934 56.400 0.008 0.000 0.805 1056 E CB -1.015 28.689 29.700 0.008 0.000 0.744 1056 E HN 0.366 nan 8.360 nan 0.000 0.451 1057 D N 0.387 120.834 120.400 0.078 0.000 2.149 1057 D HA -0.089 4.550 4.640 -0.001 0.000 0.201 1057 D C 1.632 178.042 176.300 0.182 0.000 0.972 1057 D CA 0.851 54.970 54.000 0.197 0.000 0.835 1057 D CB -0.079 40.885 40.800 0.273 0.000 0.966 1057 D HN 0.206 nan 8.370 nan 0.000 0.476 1058 K N 0.706 121.167 120.400 0.101 0.000 2.097 1058 K HA -0.010 4.309 4.320 -0.001 0.000 0.205 1058 K C 2.309 178.946 176.600 0.062 0.000 1.050 1058 K CA 0.610 56.946 56.287 0.080 0.000 0.938 1058 K CB 0.012 32.546 32.500 0.057 0.000 0.718 1058 K HN -0.083 nan 8.250 nan 0.000 0.442 1059 S N 1.363 117.084 115.700 0.035 0.000 2.383 1059 S HA -0.096 4.373 4.470 -0.001 0.000 0.227 1059 S C 1.711 176.307 174.600 -0.008 0.000 1.026 1059 S CA 1.206 59.412 58.200 0.010 0.000 0.981 1059 S CB -0.026 63.171 63.200 -0.006 0.000 0.818 1059 S HN 0.282 nan 8.310 nan 0.000 0.472 1060 K N 0.760 121.134 120.400 -0.044 0.000 2.057 1060 K HA 0.020 4.339 4.320 -0.001 0.000 0.207 1060 K C 1.938 178.551 176.600 0.022 0.000 1.049 1060 K CA 1.123 57.356 56.287 -0.091 0.000 0.931 1060 K CB -0.308 31.958 32.500 -0.390 0.000 0.714 1060 K HN 0.336 nan 8.250 nan 0.000 0.440 1061 I N 0.647 121.277 120.570 0.100 0.000 2.252 1061 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 1061 I C 2.194 178.344 176.117 0.055 0.000 1.102 1061 I CA 0.908 62.271 61.300 0.105 0.000 1.385 1061 I CB -0.227 37.840 38.000 0.112 0.000 1.064 1061 I HN -0.091 nan 8.210 nan 0.000 0.414 1062 V N 1.163 121.104 119.914 0.045 0.000 2.392 1062 V HA -0.329 3.790 4.120 -0.001 0.000 0.249 1062 V C 2.732 178.838 176.094 0.019 0.000 1.059 1062 V CA 2.009 64.328 62.300 0.031 0.000 1.051 1062 V CB -1.086 30.754 31.823 0.028 0.000 0.658 1062 V HN 0.515 nan 8.190 nan 0.000 0.455 1063 A N -0.632 122.195 122.820 0.012 0.000 1.940 1063 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 1063 A C 2.218 179.805 177.584 0.005 0.000 1.176 1063 A CA 1.680 53.718 52.037 0.002 0.000 0.631 1063 A CB -0.370 18.623 19.000 -0.012 0.000 0.814 1063 A HN 0.559 nan 8.150 nan 0.000 0.446 1064 E N -0.642 119.567 120.200 0.014 0.000 2.106 1064 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 1064 E C 1.772 178.377 176.600 0.009 0.000 0.984 1064 E CA 0.948 57.355 56.400 0.013 0.000 0.806 1064 E CB -0.243 29.473 29.700 0.026 0.000 0.750 1064 E HN 0.588 nan 8.360 nan 0.000 0.458 1065 I N 0.785 121.363 120.570 0.013 0.000 2.406 1065 I HA -0.109 4.060 4.170 -0.001 0.000 0.249 1065 I C 1.480 177.603 176.117 0.010 0.000 1.122 1065 I CA 0.373 61.679 61.300 0.011 0.000 1.431 1065 I CB -0.199 37.811 38.000 0.017 0.000 1.087 1065 I HN -0.118 nan 8.210 nan 0.000 0.424 1066 R N 0.689 121.196 120.500 0.010 0.000 2.504 1066 R HA 0.190 4.529 4.340 -0.001 0.000 0.291 1066 R C 1.128 177.432 176.300 0.007 0.000 0.974 1066 R CA 1.118 57.224 56.100 0.009 0.000 1.077 1066 R CB -0.139 30.165 30.300 0.007 0.000 0.926 1066 R HN 0.501 nan 8.270 nan 0.000 0.407 1067 G N 3.368 112.174 108.800 0.009 0.000 2.176 1067 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.253 1067 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.253 1067 G C 0.173 175.079 174.900 0.011 0.000 0.979 1067 G CA 0.279 45.384 45.100 0.009 0.000 0.641 1067 G HN 0.720 nan 8.290 nan 0.000 0.530 1068 N N -0.359 118.348 118.700 0.011 0.000 2.184 1068 N HA 0.190 4.929 4.740 -0.001 0.000 0.234 1068 N C 1.827 177.348 175.510 0.017 0.000 1.282 1068 N CA 0.603 53.660 53.050 0.012 0.000 0.877 1068 N CB 0.908 39.397 38.487 0.003 0.000 1.184 1068 N HN 0.222 nan 8.380 nan 0.000 0.510 1069 V N 1.086 121.012 119.914 0.021 0.000 2.282 1069 V HA -0.239 3.880 4.120 -0.001 0.000 0.249 1069 V C 2.420 178.534 176.094 0.034 0.000 1.057 1069 V CA 1.431 63.747 62.300 0.026 0.000 1.032 1069 V CB -0.389 31.449 31.823 0.026 0.000 0.645 1069 V HN 0.227 nan 8.190 nan 0.000 0.447 1070 L N 0.169 121.413 121.223 0.035 0.000 1.989 1070 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 1070 L C 2.480 179.377 176.870 0.046 0.000 1.071 1070 L CA 2.232 57.097 54.840 0.041 0.000 0.749 1070 L CB -0.607 41.478 42.059 0.043 0.000 0.890 1070 L HN 0.158 nan 8.230 nan 0.000 0.431 1071 V N -0.728 119.211 119.914 0.041 0.000 2.453 1071 V HA -0.203 3.916 4.120 -0.001 0.000 0.247 1071 V C 2.324 178.452 176.094 0.056 0.000 1.048 1071 V CA 1.862 64.190 62.300 0.047 0.000 1.049 1071 V CB -0.188 31.657 31.823 0.036 0.000 0.672 1071 V HN 0.496 nan 8.190 nan 0.000 0.457 1072 L N -0.269 120.977 121.223 0.038 0.000 2.217 1072 L HA -0.044 4.295 4.340 -0.001 0.000 0.211 1072 L C 2.640 179.549 176.870 0.066 0.000 1.107 1072 L CA 1.356 56.216 54.840 0.034 0.000 0.783 1072 L CB -0.578 41.480 42.059 -0.003 0.000 0.919 1072 L HN 0.291 nan 8.230 nan 0.000 0.442 1073 S N -0.228 115.511 115.700 0.065 0.000 2.399 1073 S HA -0.200 4.270 4.470 -0.001 0.000 0.231 1073 S C 1.667 176.336 174.600 0.115 0.000 1.022 1073 S CA 1.204 59.453 58.200 0.081 0.000 0.983 1073 S CB -0.133 63.110 63.200 0.071 0.000 0.803 1073 S HN 0.514 nan 8.310 nan 0.000 0.480 1074 Q N -0.074 119.794 119.800 0.112 0.000 2.320 1074 Q HA 0.118 4.457 4.340 -0.001 0.000 0.201 1074 Q C 0.131 176.200 176.000 0.114 0.000 0.910 1074 Q CA 0.071 55.959 55.803 0.142 0.000 0.946 1074 Q CB 0.228 29.026 28.738 0.099 0.000 1.062 1074 Q HN 0.475 nan 8.270 nan 0.000 0.503 1075 H N 1.129 120.158 119.070 -0.068 0.000 2.489 1075 H HA 0.117 4.672 4.556 -0.001 0.000 0.322 1075 H C 0.692 175.663 175.328 -0.596 0.000 1.091 1075 H CA 0.041 55.955 56.048 -0.224 0.000 1.291 1075 H CB 1.241 30.924 29.762 -0.130 0.000 1.436 1075 H HN 0.005 nan 8.280 nan 0.000 0.480 1076 K N 3.376 122.973 120.400 -1.337 0.000 2.052 1076 K HA -0.214 4.105 4.320 -0.001 0.000 0.215 1076 K C 0.943 176.864 176.600 -1.131 0.000 1.053 1076 K CA 2.169 57.350 56.287 -1.842 0.000 0.934 1076 K CB 0.012 31.541 32.500 -1.619 0.000 0.717 1076 K HN 0.510 nan 8.250 nan 0.000 0.450 1077 F N -0.615 119.201 119.950 -0.223 0.000 2.317 1077 F HA 0.170 4.696 4.527 -0.002 0.000 0.290 1077 F C 2.412 178.171 175.800 -0.068 0.000 1.075 1077 F CA 0.221 58.152 58.000 -0.115 0.000 1.380 1077 F CB -0.263 38.689 39.000 -0.080 0.000 1.093 1077 F HN 0.068 nan 8.300 nan 0.000 0.524 1078 A N 0.542 123.507 122.820 0.242 0.000 2.019 1078 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 1078 A C 2.287 179.876 177.584 0.009 0.000 1.164 1078 A CA 1.938 53.983 52.037 0.013 0.000 0.644 1078 A CB -1.157 17.760 19.000 -0.138 0.000 0.805 1078 A HN 0.423 nan 8.150 nan 0.000 0.449 1079 S N 0.936 116.639 115.700 0.005 0.000 2.400 1079 S HA -0.231 4.238 4.470 -0.001 0.000 0.232 1079 S C 1.656 176.260 174.600 0.006 0.000 1.025 1079 S CA 1.396 59.603 58.200 0.012 0.000 0.993 1079 S CB -0.704 62.509 63.200 0.021 0.000 0.808 1079 S HN 0.624 nan 8.310 nan 0.000 0.478 1080 N N 1.752 120.433 118.700 -0.031 0.000 2.120 1080 N HA -0.024 4.715 4.740 -0.001 0.000 0.188 1080 N C 1.810 177.310 175.510 -0.016 0.000 1.024 1080 N CA 1.409 54.439 53.050 -0.033 0.000 0.852 1080 N CB -0.816 37.613 38.487 -0.095 0.000 1.003 1080 N HN 0.374 nan 8.380 nan 0.000 0.424 1081 V N 1.076 120.973 119.914 -0.028 0.000 2.358 1081 V HA -0.136 3.983 4.120 -0.001 0.000 0.246 1081 V C 2.487 178.591 176.094 0.017 0.000 1.047 1081 V CA 0.990 63.284 62.300 -0.011 0.000 1.035 1081 V CB -0.460 31.350 31.823 -0.022 0.000 0.658 1081 V HN 0.041 nan 8.190 nan 0.000 0.452 1082 V N -0.152 119.773 119.914 0.019 0.000 2.332 1082 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 1082 V C 2.573 178.692 176.094 0.042 0.000 1.055 1082 V CA 2.206 64.524 62.300 0.031 0.000 1.038 1082 V CB -0.636 31.208 31.823 0.035 0.000 0.651 1082 V HN 0.599 nan 8.190 nan 0.000 0.450 1083 E N 0.397 120.627 120.200 0.050 0.000 2.058 1083 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 1083 E C 2.265 178.903 176.600 0.063 0.000 0.997 1083 E CA 1.292 57.729 56.400 0.061 0.000 0.801 1083 E CB -0.069 29.675 29.700 0.073 0.000 0.746 1083 E HN 0.410 nan 8.360 nan 0.000 0.450 1084 K N 0.238 120.684 120.400 0.077 0.000 2.209 1084 K HA -0.092 4.227 4.320 -0.001 0.000 0.204 1084 K C 2.261 178.951 176.600 0.150 0.000 1.048 1084 K CA 0.633 57.006 56.287 0.144 0.000 0.940 1084 K CB -0.759 31.810 32.500 0.115 0.000 0.729 1084 K HN 0.265 nan 8.250 nan 0.000 0.451 1085 C N 0.337 119.686 119.300 0.083 0.000 2.453 1085 C HA -0.055 4.405 4.460 -0.001 0.000 0.277 1085 C C 2.794 177.810 174.990 0.043 0.000 1.262 1085 C CA 0.391 59.450 59.018 0.068 0.000 1.718 1085 C CB -0.610 27.158 27.740 0.046 0.000 2.031 1085 C HN 0.181 nan 8.230 nan 0.000 0.480 1086 V N 0.802 120.732 119.914 0.027 0.000 2.392 1086 V HA -0.223 3.896 4.120 -0.001 0.000 0.249 1086 V C 2.404 178.476 176.094 -0.038 0.000 1.059 1086 V CA 2.605 64.906 62.300 0.003 0.000 1.051 1086 V CB -1.245 30.583 31.823 0.008 0.000 0.658 1086 V HN 0.621 nan 8.190 nan 0.000 0.455 1087 T N -1.353 113.158 114.554 -0.071 0.000 2.896 1087 T HA -0.081 4.268 4.350 -0.001 0.000 0.263 1087 T C 1.512 175.951 174.700 -0.436 0.000 1.050 1087 T CA 1.209 63.160 62.100 -0.248 0.000 1.140 1087 T CB -0.213 68.461 68.868 -0.323 0.000 0.877 1087 T HN 0.585 nan 8.240 nan 0.000 0.457 1088 H N -0.129 118.937 119.070 -0.008 0.000 2.755 1088 H HA 0.600 5.155 4.556 -0.002 0.000 0.273 1088 H C 0.953 176.278 175.328 -0.005 0.000 1.055 1088 H CA -0.296 55.745 56.048 -0.013 0.000 1.191 1088 H CB 0.204 29.949 29.762 -0.030 0.000 1.536 1088 H HN 0.297 nan 8.280 nan 0.000 0.529 1089 A N 1.657 124.518 122.820 0.067 0.000 2.296 1089 A HA 0.325 4.644 4.320 -0.001 0.000 0.264 1089 A C 1.072 178.673 177.584 0.028 0.000 1.097 1089 A CA -0.020 52.046 52.037 0.048 0.000 0.811 1089 A CB 0.359 19.379 19.000 0.032 0.000 1.072 1089 A HN 0.371 nan 8.150 nan 0.000 0.495 1090 S N -0.141 115.573 115.700 0.024 0.000 2.612 1090 S HA 0.097 4.566 4.470 -0.001 0.000 0.253 1090 S C 1.179 175.783 174.600 0.007 0.000 1.346 1090 S CA 0.624 58.833 58.200 0.016 0.000 0.976 1090 S CB 0.292 63.500 63.200 0.013 0.000 0.949 1090 S HN 0.797 nan 8.310 nan 0.000 0.584 1091 R N 0.633 121.135 120.500 0.004 0.000 2.070 1091 R HA -0.070 4.269 4.340 -0.001 0.000 0.232 1091 R C 2.667 178.967 176.300 -0.000 0.000 1.138 1091 R CA 2.607 58.706 56.100 -0.001 0.000 0.936 1091 R CB -1.652 28.647 30.300 -0.001 0.000 0.839 1091 R HN 0.974 nan 8.270 nan 0.000 0.429 1092 T N -1.584 112.971 114.554 0.001 0.000 2.788 1092 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 1092 T C 1.613 176.315 174.700 0.002 0.000 1.044 1092 T CA 1.551 63.652 62.100 0.001 0.000 1.139 1092 T CB -0.331 68.537 68.868 0.001 0.000 0.867 1092 T HN 0.400 nan 8.240 nan 0.000 0.454 1093 E N 1.024 121.227 120.200 0.005 0.000 2.047 1093 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 1093 E C 2.719 179.323 176.600 0.007 0.000 0.987 1093 E CA 0.809 57.214 56.400 0.007 0.000 0.799 1093 E CB -0.110 29.598 29.700 0.012 0.000 0.752 1093 E HN 0.514 nan 8.360 nan 0.000 0.449 1094 R N 0.596 121.098 120.500 0.004 0.000 2.091 1094 R HA -0.130 4.209 4.340 -0.001 0.000 0.238 1094 R C 2.404 178.705 176.300 0.001 0.000 1.136 1094 R CA 1.097 57.197 56.100 0.001 0.000 0.959 1094 R CB -0.408 29.888 30.300 -0.007 0.000 0.856 1094 R HN 0.110 nan 8.270 nan 0.000 0.437 1095 A N 1.030 123.850 122.820 -0.000 0.000 1.851 1095 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 1095 A C 2.421 180.006 177.584 0.002 0.000 1.195 1095 A CA 1.683 53.719 52.037 -0.000 0.000 0.622 1095 A CB -0.866 18.133 19.000 -0.002 0.000 0.831 1095 A HN 0.119 nan 8.150 nan 0.000 0.444 1096 V N 0.121 120.037 119.914 0.003 0.000 2.370 1096 V HA -0.303 3.816 4.120 -0.001 0.000 0.252 1096 V C 2.583 178.681 176.094 0.007 0.000 1.068 1096 V CA 2.161 64.464 62.300 0.005 0.000 1.061 1096 V CB -0.729 31.097 31.823 0.004 0.000 0.656 1096 V HN 0.552 nan 8.190 nan 0.000 0.455 1097 L N -1.122 120.106 121.223 0.009 0.000 2.072 1097 L HA -0.128 4.211 4.340 -0.001 0.000 0.205 1097 L C 2.308 179.186 176.870 0.013 0.000 1.079 1097 L CA 1.548 56.395 54.840 0.012 0.000 0.752 1097 L CB -0.400 41.667 42.059 0.014 0.000 0.906 1097 L HN 0.265 nan 8.230 nan 0.000 0.436 1098 I N -0.086 120.489 120.570 0.010 0.000 2.179 1098 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 1098 I C 2.242 178.366 176.117 0.012 0.000 1.088 1098 I CA 1.445 62.751 61.300 0.010 0.000 1.357 1098 I CB -0.358 37.645 38.000 0.005 0.000 1.051 1098 I HN 0.291 nan 8.210 nan 0.000 0.409 1099 D N 1.160 121.566 120.400 0.009 0.000 2.106 1099 D HA -0.316 4.323 4.640 -0.001 0.000 0.191 1099 D C 2.092 178.401 176.300 0.014 0.000 0.997 1099 D CA 1.898 55.904 54.000 0.010 0.000 0.834 1099 D CB -0.149 40.655 40.800 0.006 0.000 0.956 1099 D HN 0.372 nan 8.370 nan 0.000 0.448 1100 E N -0.488 119.721 120.200 0.014 0.000 2.147 1100 E HA -0.208 4.141 4.350 -0.001 0.000 0.199 1100 E C 1.999 178.613 176.600 0.023 0.000 1.005 1100 E CA 1.390 57.801 56.400 0.017 0.000 0.810 1100 E CB -0.040 29.670 29.700 0.016 0.000 0.736 1100 E HN 0.245 nan 8.360 nan 0.000 0.460 1101 V N 0.134 120.063 119.914 0.025 0.000 2.667 1101 V HA -0.225 3.894 4.120 -0.001 0.000 0.252 1101 V C 2.315 178.431 176.094 0.037 0.000 1.065 1101 V CA 1.329 63.647 62.300 0.031 0.000 1.083 1101 V CB -0.127 31.713 31.823 0.028 0.000 0.692 1101 V HN 0.536 nan 8.190 nan 0.000 0.468 1102 C N 0.334 119.653 119.300 0.032 0.000 2.505 1102 C HA -0.065 4.394 4.460 -0.001 0.000 0.279 1102 C C 2.913 177.926 174.990 0.038 0.000 1.316 1102 C CA 1.412 60.453 59.018 0.037 0.000 1.720 1102 C CB -0.987 26.771 27.740 0.030 0.000 2.050 1102 C HN 0.694 nan 8.230 nan 0.000 0.493 1103 T N -1.915 112.657 114.554 0.030 0.000 3.129 1103 T HA 0.131 4.480 4.350 -0.001 0.000 0.251 1103 T C 0.347 175.065 174.700 0.029 0.000 1.117 1103 T CA 0.221 62.338 62.100 0.027 0.000 1.034 1103 T CB -0.226 68.653 68.868 0.019 0.000 0.968 1103 T HN 0.298 nan 8.240 nan 0.000 0.526 1104 M N 4.081 123.702 119.600 0.035 0.000 2.288 1104 M HA 0.405 4.884 4.480 -0.001 0.000 0.334 1104 M C -0.374 175.955 176.300 0.050 0.000 1.150 1104 M CA -1.006 54.317 55.300 0.038 0.000 1.118 1104 M CB 0.948 33.571 32.600 0.038 0.000 1.501 1104 M HN 0.333 nan 8.290 nan 0.000 0.462 1105 N N 1.270 119.998 118.700 0.048 0.000 2.362 1105 N HA 0.419 5.158 4.740 -0.001 0.000 0.299 1105 N C -1.858 173.695 175.510 0.071 0.000 1.170 1105 N CA -0.610 52.475 53.050 0.059 0.000 0.825 1105 N CB 1.667 40.177 38.487 0.038 0.000 1.299 1105 N HN 0.619 nan 8.380 nan 0.000 0.502 1106 D N -0.536 119.924 120.400 0.099 0.000 2.517 1106 D HA 0.399 5.038 4.640 -0.001 0.000 0.263 1106 D C 0.802 177.180 176.300 0.130 0.000 1.233 1106 D CA 0.630 54.696 54.000 0.110 0.000 0.849 1106 D CB -0.079 40.798 40.800 0.129 0.000 1.261 1106 D HN 0.936 nan 8.370 nan 0.000 0.516 1107 G N 3.557 112.407 108.800 0.084 0.000 2.543 1107 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.286 1107 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.286 1107 G C -1.277 173.645 174.900 0.035 0.000 1.153 1107 G CA 0.027 45.168 45.100 0.069 0.000 0.968 1107 G HN 0.471 nan 8.290 nan 0.000 0.544 1108 P HA 0.253 nan 4.420 nan 0.000 0.242 1108 P C 0.224 177.174 177.300 -0.583 0.000 1.197 1108 P CA 1.478 64.436 63.100 -0.237 0.000 0.765 1108 P CB -0.063 31.488 31.700 -0.248 0.000 0.936 1109 H N -3.752 115.273 119.070 -0.075 0.000 3.015 1109 H HA 0.452 5.007 4.556 -0.001 0.000 0.282 1109 H C 0.153 175.480 175.328 -0.002 0.000 1.508 1109 H CA -0.893 55.079 56.048 -0.126 0.000 1.209 1109 H CB 0.153 29.704 29.762 -0.352 0.000 1.869 1109 H HN -0.297 nan 8.280 nan 0.000 0.591 1110 S N -0.281 115.536 115.700 0.195 0.000 2.645 1110 S HA 0.521 4.990 4.470 -0.001 0.000 0.266 1110 S C 1.291 176.002 174.600 0.185 0.000 1.258 1110 S CA -0.216 58.076 58.200 0.154 0.000 0.990 1110 S CB 1.359 64.637 63.200 0.131 0.000 0.967 1110 S HN 0.814 nan 8.310 nan 0.000 0.556 1111 A N 0.653 123.546 122.820 0.122 0.000 1.873 1111 A HA 0.065 4.384 4.320 -0.001 0.000 0.215 1111 A C 2.161 179.801 177.584 0.093 0.000 1.186 1111 A CA 1.134 53.230 52.037 0.099 0.000 0.616 1111 A CB -1.211 17.829 19.000 0.067 0.000 0.823 1111 A HN 0.824 nan 8.150 nan 0.000 0.442 1112 L N -1.798 119.479 121.223 0.091 0.000 2.081 1112 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 1112 L C 2.560 179.469 176.870 0.065 0.000 1.080 1112 L CA 1.988 56.868 54.840 0.066 0.000 0.754 1112 L CB -0.537 41.563 42.059 0.069 0.000 0.893 1112 L HN 0.646 nan 8.230 nan 0.000 0.433 1113 Y N 0.548 120.854 120.300 0.009 0.000 2.097 1113 Y HA -0.328 4.221 4.550 -0.001 0.000 0.282 1113 Y C 2.638 178.504 175.900 -0.055 0.000 1.152 1113 Y CA 2.371 60.461 58.100 -0.017 0.000 1.136 1113 Y CB -0.618 37.846 38.460 0.007 0.000 0.975 1113 Y HN 0.055 nan 8.280 nan 0.000 0.498 1114 T N 0.983 115.501 114.554 -0.061 0.000 2.746 1114 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 1114 T C 1.914 176.527 174.700 -0.145 0.000 1.039 1114 T CA 1.978 63.991 62.100 -0.145 0.000 1.142 1114 T CB -0.303 68.579 68.868 0.023 0.000 0.866 1114 T HN 0.363 nan 8.240 nan 0.000 0.444 1115 M N 1.144 120.700 119.600 -0.073 0.000 2.132 1115 M HA -0.024 4.455 4.480 -0.001 0.000 0.263 1115 M C 2.506 178.753 176.300 -0.088 0.000 1.065 1115 M CA 1.477 56.748 55.300 -0.049 0.000 1.122 1115 M CB -0.616 31.980 32.600 -0.007 0.000 1.365 1115 M HN 0.352 nan 8.290 nan 0.000 0.411 1116 M N 1.115 120.640 119.600 -0.125 0.000 2.195 1116 M HA -0.217 4.262 4.480 -0.001 0.000 0.260 1116 M C 1.552 177.751 176.300 -0.168 0.000 1.066 1116 M CA 1.948 57.162 55.300 -0.144 0.000 1.089 1116 M CB -0.968 31.541 32.600 -0.153 0.000 1.377 1116 M HN 0.184 nan 8.290 nan 0.000 0.411 1117 K N 0.191 120.468 120.400 -0.205 0.000 2.358 1117 K HA 0.233 4.552 4.320 -0.001 0.000 0.197 1117 K C -0.375 176.138 176.600 -0.145 0.000 1.025 1117 K CA -0.068 56.107 56.287 -0.186 0.000 1.104 1117 K CB 0.009 32.367 32.500 -0.237 0.000 0.855 1117 K HN 0.277 nan 8.250 nan 0.000 0.531 1118 D N 2.418 122.748 120.400 -0.116 0.000 2.302 1118 D HA -0.048 4.591 4.640 -0.001 0.000 0.248 1118 D C 1.188 177.431 176.300 -0.095 0.000 1.094 1118 D CA -0.299 53.652 54.000 -0.083 0.000 0.897 1118 D CB 1.408 42.194 40.800 -0.023 0.000 1.200 1118 D HN 0.283 nan 8.370 nan 0.000 0.429 1119 Q N 1.954 121.642 119.800 -0.188 0.000 2.297 1119 Q HA -0.216 4.123 4.340 -0.001 0.000 0.208 1119 Q C 0.569 176.391 176.000 -0.295 0.000 0.981 1119 Q CA 1.504 57.123 55.803 -0.305 0.000 0.876 1119 Q CB -0.190 28.235 28.738 -0.521 0.000 0.921 1119 Q HN 0.703 nan 8.270 nan 0.000 0.446 1120 Y N -0.363 119.980 120.300 0.071 0.000 2.594 1120 Y HA 0.402 4.951 4.550 -0.002 0.000 0.283 1120 Y C 2.576 178.566 175.900 0.150 0.000 1.140 1120 Y CA -0.045 58.108 58.100 0.089 0.000 1.261 1120 Y CB 0.026 38.469 38.460 -0.029 0.000 1.358 1120 Y HN 0.165 nan 8.280 nan 0.000 0.513 1121 A N 1.403 124.357 122.820 0.223 0.000 2.070 1121 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 1121 A C 1.719 179.359 177.584 0.094 0.000 1.159 1121 A CA 1.955 54.075 52.037 0.139 0.000 0.656 1121 A CB -1.137 17.910 19.000 0.078 0.000 0.800 1121 A HN 0.741 nan 8.150 nan 0.000 0.453 1122 N N -1.472 117.262 118.700 0.056 0.000 2.223 1122 N HA -0.224 4.515 4.740 -0.001 0.000 0.185 1122 N C 1.325 176.769 175.510 -0.110 0.000 1.016 1122 N CA 1.902 54.904 53.050 -0.080 0.000 0.863 1122 N CB -0.757 37.611 38.487 -0.198 0.000 0.983 1122 N HN 0.495 nan 8.380 nan 0.000 0.429 1123 Y N 0.229 120.531 120.300 0.004 0.000 2.293 1123 Y HA -0.003 4.546 4.550 -0.001 0.000 0.291 1123 Y C 2.380 178.289 175.900 0.014 0.000 1.137 1123 Y CA 0.768 58.876 58.100 0.013 0.000 1.202 1123 Y CB -0.305 38.176 38.460 0.036 0.000 0.990 1123 Y HN -0.013 nan 8.280 nan 0.000 0.537 1124 V N -1.158 118.854 119.914 0.165 0.000 2.358 1124 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 1124 V C 2.170 178.290 176.094 0.045 0.000 1.047 1124 V CA 1.489 63.846 62.300 0.095 0.000 1.035 1124 V CB -0.790 31.082 31.823 0.083 0.000 0.658 1124 V HN 0.234 nan 8.190 nan 0.000 0.452 1125 V N -0.252 119.673 119.914 0.019 0.000 2.343 1125 V HA -0.330 3.789 4.120 -0.001 0.000 0.247 1125 V C 2.381 178.461 176.094 -0.025 0.000 1.051 1125 V CA 2.313 64.606 62.300 -0.011 0.000 1.036 1125 V CB -0.707 31.094 31.823 -0.036 0.000 0.654 1125 V HN 0.598 nan 8.190 nan 0.000 0.451 1126 Q N 0.468 120.241 119.800 -0.044 0.000 1.975 1126 Q HA -0.326 4.013 4.340 -0.001 0.000 0.205 1126 Q C 2.355 178.346 176.000 -0.016 0.000 0.990 1126 Q CA 2.390 58.163 55.803 -0.051 0.000 0.845 1126 Q CB -0.181 28.505 28.738 -0.088 0.000 0.913 1126 Q HN 0.473 nan 8.270 nan 0.000 0.420 1127 K N 0.344 120.751 120.400 0.012 0.000 2.152 1127 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 1127 K C 1.881 178.482 176.600 0.001 0.000 1.048 1127 K CA 1.544 57.840 56.287 0.015 0.000 0.933 1127 K CB -0.259 32.264 32.500 0.038 0.000 0.721 1127 K HN 0.304 nan 8.250 nan 0.000 0.447 1128 M N -0.317 119.284 119.600 0.003 0.000 2.229 1128 M HA -0.124 4.355 4.480 -0.001 0.000 0.264 1128 M C 1.298 177.593 176.300 -0.007 0.000 1.063 1128 M CA 0.912 56.212 55.300 -0.001 0.000 1.114 1128 M CB -0.020 32.582 32.600 0.004 0.000 1.387 1128 M HN 0.115 nan 8.290 nan 0.000 0.420 1129 I N 0.498 121.062 120.570 -0.011 0.000 2.110 1129 I HA -0.290 3.879 4.170 -0.001 0.000 0.236 1129 I C 1.770 177.879 176.117 -0.013 0.000 1.068 1129 I CA 1.603 62.895 61.300 -0.013 0.000 1.333 1129 I CB -1.678 36.310 38.000 -0.020 0.000 1.054 1129 I HN 0.309 nan 8.210 nan 0.000 0.402 1130 D N 0.917 121.308 120.400 -0.014 0.000 2.280 1130 D HA -0.143 4.496 4.640 -0.001 0.000 0.206 1130 D C 1.946 178.236 176.300 -0.017 0.000 0.988 1130 D CA 1.567 55.559 54.000 -0.014 0.000 0.886 1130 D CB -0.012 40.782 40.800 -0.011 0.000 0.914 1130 D HN 0.455 nan 8.370 nan 0.000 0.473 1131 V N -2.600 117.303 119.914 -0.019 0.000 3.635 1131 V HA 0.451 4.570 4.120 -0.001 0.000 0.266 1131 V C 0.952 177.036 176.094 -0.018 0.000 1.316 1131 V CA -0.010 62.276 62.300 -0.023 0.000 1.060 1131 V CB -0.099 31.704 31.823 -0.034 0.000 0.820 1131 V HN 0.038 nan 8.190 nan 0.000 0.447 1132 A N 1.547 124.359 122.820 -0.014 0.000 2.522 1132 A HA 0.257 4.576 4.320 -0.001 0.000 0.256 1132 A C 0.395 177.972 177.584 -0.012 0.000 1.086 1132 A CA 0.027 52.058 52.037 -0.011 0.000 0.763 1132 A CB -0.547 18.448 19.000 -0.008 0.000 1.024 1132 A HN 0.681 nan 8.150 nan 0.000 0.502 1133 E N 3.740 123.933 120.200 -0.012 0.000 2.465 1133 E HA 0.014 4.364 4.350 -0.001 0.000 0.260 1133 E C -1.463 175.129 176.600 -0.013 0.000 0.980 1133 E CA -1.257 55.136 56.400 -0.012 0.000 0.927 1133 E CB 0.260 29.954 29.700 -0.011 0.000 0.934 1133 E HN 0.471 nan 8.360 nan 0.000 0.459 1134 P HA -0.321 nan 4.420 nan 0.000 0.226 1134 P C 1.308 178.596 177.300 -0.021 0.000 1.154 1134 P CA 1.954 65.045 63.100 -0.014 0.000 0.918 1134 P CB 0.025 31.718 31.700 -0.012 0.000 0.790 1135 G N -0.674 108.113 108.800 -0.022 0.000 2.553 1135 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.218 1135 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.218 1135 G C 1.519 176.398 174.900 -0.035 0.000 1.195 1135 G CA 1.014 46.097 45.100 -0.029 0.000 0.779 1135 G HN 0.349 nan 8.290 nan 0.000 0.577 1136 Q N -0.563 119.223 119.800 -0.025 0.000 2.245 1136 Q HA 0.050 4.389 4.340 -0.001 0.000 0.201 1136 Q C 2.605 178.594 176.000 -0.019 0.000 0.955 1136 Q CA 0.429 56.219 55.803 -0.022 0.000 0.870 1136 Q CB -0.044 28.686 28.738 -0.012 0.000 0.945 1136 Q HN 0.484 nan 8.270 nan 0.000 0.461 1137 R N 1.615 122.105 120.500 -0.016 0.000 2.083 1137 R HA -0.205 4.134 4.340 -0.001 0.000 0.237 1137 R C 2.201 178.498 176.300 -0.006 0.000 1.137 1137 R CA 1.775 57.870 56.100 -0.009 0.000 0.951 1137 R CB -0.027 30.269 30.300 -0.008 0.000 0.851 1137 R HN 0.035 nan 8.270 nan 0.000 0.434 1138 K N 0.596 120.981 120.400 -0.025 0.000 1.987 1138 K HA -0.193 4.126 4.320 -0.001 0.000 0.216 1138 K C 2.100 178.670 176.600 -0.050 0.000 1.051 1138 K CA 2.253 58.514 56.287 -0.043 0.000 0.942 1138 K CB -0.298 32.136 32.500 -0.110 0.000 0.722 1138 K HN 0.214 nan 8.250 nan 0.000 0.444 1139 I N 1.038 121.554 120.570 -0.090 0.000 2.113 1139 I HA -0.371 3.798 4.170 -0.001 0.000 0.242 1139 I C 2.375 178.520 176.117 0.046 0.000 1.064 1139 I CA 1.529 62.798 61.300 -0.050 0.000 1.320 1139 I CB -0.599 37.377 38.000 -0.040 0.000 1.028 1139 I HN 0.089 nan 8.210 nan 0.000 0.406 1140 V N 1.048 120.980 119.914 0.030 0.000 2.215 1140 V HA -0.373 3.746 4.120 -0.001 0.000 0.249 1140 V C 2.491 178.623 176.094 0.064 0.000 1.054 1140 V CA 2.578 64.902 62.300 0.040 0.000 1.012 1140 V CB -0.663 31.172 31.823 0.019 0.000 0.639 1140 V HN 0.420 nan 8.190 nan 0.000 0.448 1141 M N -1.040 118.597 119.600 0.062 0.000 2.267 1141 M HA -0.221 4.258 4.480 -0.001 0.000 0.263 1141 M C 2.144 178.513 176.300 0.115 0.000 1.063 1141 M CA 1.832 57.173 55.300 0.067 0.000 1.090 1141 M CB -0.809 31.825 32.600 0.056 0.000 1.392 1141 M HN 0.423 nan 8.290 nan 0.000 0.422 1142 H N 0.656 119.731 119.070 0.008 0.000 2.353 1142 H HA -0.048 4.507 4.556 -0.002 0.000 0.300 1142 H C 1.990 177.331 175.328 0.021 0.000 1.090 1142 H CA 1.339 57.395 56.048 0.013 0.000 1.327 1142 H CB 0.097 29.866 29.762 0.011 0.000 1.383 1142 H HN 0.001 nan 8.280 nan 0.000 0.508 1143 K N 0.380 120.859 120.400 0.131 0.000 2.487 1143 K HA 0.039 4.358 4.320 -0.001 0.000 0.192 1143 K C 1.007 177.651 176.600 0.073 0.000 1.027 1143 K CA 0.222 56.561 56.287 0.086 0.000 1.054 1143 K CB 0.156 32.709 32.500 0.087 0.000 0.824 1143 K HN 0.308 nan 8.250 nan 0.000 0.510 1144 I N -0.278 120.326 120.570 0.056 0.000 3.645 1144 I HA -0.012 4.158 4.170 -0.001 0.000 0.300 1144 I C 2.071 178.202 176.117 0.023 0.000 1.260 1144 I CA 0.198 61.518 61.300 0.033 0.000 1.365 1144 I CB -0.509 37.492 38.000 0.003 0.000 1.077 1144 I HN 0.084 nan 8.210 nan 0.000 0.439 1145 R N 2.728 123.235 120.500 0.013 0.000 2.122 1145 R HA -0.142 4.197 4.340 -0.001 0.000 0.236 1145 R C -1.300 175.034 176.300 0.056 0.000 1.129 1145 R CA 1.581 57.684 56.100 0.005 0.000 0.925 1145 R CB -1.692 28.571 30.300 -0.061 0.000 0.850 1145 R HN 0.107 nan 8.270 nan 0.000 0.431 1146 P HA -0.115 nan 4.420 nan 0.000 0.237 1146 P C -1.258 176.141 177.300 0.166 0.000 1.149 1146 P CA 0.951 64.106 63.100 0.091 0.000 1.254 1146 P CB -0.520 31.227 31.700 0.078 0.000 1.382 1147 H N 3.111 122.200 119.070 0.031 0.000 2.745 1147 H HA 0.224 4.779 4.556 -0.002 0.000 0.235 1147 H C 0.990 176.337 175.328 0.031 0.000 1.815 1147 H CA -0.426 55.638 56.048 0.027 0.000 1.321 1147 H CB -0.085 29.681 29.762 0.006 0.000 1.716 1147 H HN 0.349 nan 8.280 nan 0.000 0.546 1148 I N 2.101 122.783 120.570 0.185 0.000 3.226 1148 I HA 0.171 4.340 4.170 -0.001 0.000 0.277 1148 I C 0.730 176.896 176.117 0.081 0.000 1.243 1148 I CA 0.216 61.564 61.300 0.079 0.000 1.459 1148 I CB -0.041 38.029 38.000 0.116 0.000 1.093 1148 I HN 0.445 nan 8.210 nan 0.000 0.453 1149 A N 0.000 122.940 122.820 0.200 0.000 2.254 1149 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 1149 A CA 0.000 52.118 52.037 0.136 0.000 0.836 1149 A CB 0.000 19.020 19.000 0.034 0.000 0.831 1149 A HN 0.000 nan 8.150 nan 0.000 0.486