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 1zie_1_A DATA FIRST_RESID 1001 DATA SEQUENCE GKITFYEDRG FQGRHYECST DHSNLQPYFS RCNSVRVDSG CWMLYEQPNF DATA SEQUENCE TGCQYFLRRG DYPDYQQWMG FSDSVRSCRL IPHSSSHRIR IYEREDYRGQ DATA SEQUENCE MVEITDDCPH LQDRFHFSDF HSFHVMEGYW VLYEMPNYRG RQYLLRPGEY DATA SEQUENCE RRYHDWGAMN ARVGSLRRIM DF 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 1001 G HA2 0.000 nan 3.960 nan 0.000 0.244 1001 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 1001 G C 0.000 175.119 174.900 0.365 0.000 0.946 1001 G CA 0.000 45.204 45.100 0.174 0.000 0.502 1002 K N 0.465 121.112 120.400 0.411 0.000 2.565 1002 K HA 0.674 4.987 4.320 -0.011 0.000 0.251 1002 K C -1.865 174.685 176.600 -0.083 0.000 0.956 1002 K CA -0.788 55.593 56.287 0.156 0.000 0.809 1002 K CB 2.216 34.738 32.500 0.037 0.000 1.267 1002 K HN 0.615 nan 8.250 nan 0.000 0.438 1003 I N 2.285 122.558 120.570 -0.495 0.000 2.686 1003 I HA 0.453 4.616 4.170 -0.011 0.000 0.295 1003 I C -1.425 174.186 176.117 -0.844 0.000 1.114 1003 I CA -0.396 60.364 61.300 -0.900 0.000 1.038 1003 I CB 2.605 39.524 38.000 -1.801 0.000 1.238 1003 I HN 0.605 nan 8.210 nan 0.000 0.420 1004 T N 6.814 120.927 114.554 -0.735 0.000 2.809 1004 T HA 0.525 4.868 4.350 -0.011 0.000 0.284 1004 T C -0.852 173.433 174.700 -0.692 0.000 0.992 1004 T CA -0.169 61.557 62.100 -0.624 0.000 0.957 1004 T CB 0.587 69.242 68.868 -0.356 0.000 0.942 1004 T HN 0.218 nan 8.240 nan 0.000 0.439 1005 F N 2.425 122.099 119.950 -0.459 0.000 2.404 1005 F HA 0.601 5.122 4.527 -0.010 0.000 0.339 1005 F C -0.201 175.242 175.800 -0.594 0.000 1.105 1005 F CA -0.932 56.755 58.000 -0.523 0.000 1.087 1005 F CB 0.868 39.309 39.000 -0.932 0.000 1.143 1005 F HN 0.472 nan 8.300 nan 0.000 0.491 1006 Y N 0.798 121.090 120.300 -0.014 0.000 2.409 1006 Y HA 0.267 4.811 4.550 -0.011 0.000 0.343 1006 Y C 1.008 176.917 175.900 0.015 0.000 0.973 1006 Y CA -0.933 57.197 58.100 0.050 0.000 1.064 1006 Y CB 1.615 40.139 38.460 0.106 0.000 1.207 1006 Y HN 0.631 nan 8.280 nan 0.000 0.452 1007 E N 0.749 121.064 120.200 0.192 0.000 2.152 1007 E HA -0.082 4.261 4.350 -0.011 0.000 0.192 1007 E C -0.513 176.177 176.600 0.150 0.000 0.983 1007 E CA 0.942 57.436 56.400 0.157 0.000 0.818 1007 E CB 0.288 30.086 29.700 0.164 0.000 0.758 1007 E HN 0.610 nan 8.360 nan 0.000 0.467 1008 D N -0.005 120.485 120.400 0.149 0.000 2.340 1008 D HA 0.166 4.799 4.640 -0.011 0.000 0.243 1008 D C -0.027 176.280 176.300 0.010 0.000 0.988 1008 D CA -0.579 53.469 54.000 0.079 0.000 0.959 1008 D CB 1.147 41.983 40.800 0.060 0.000 1.226 1008 D HN -0.027 nan 8.370 nan 0.000 0.509 1009 R N -0.941 119.527 120.500 -0.055 0.000 2.726 1009 R HA 0.490 4.823 4.340 -0.011 0.000 0.272 1009 R C 1.024 177.138 176.300 -0.311 0.000 1.097 1009 R CA 0.019 56.009 56.100 -0.183 0.000 1.198 1009 R CB -0.348 29.845 30.300 -0.179 0.000 1.114 1009 R HN 0.516 nan 8.270 nan 0.000 0.550 1010 G N -0.434 108.019 108.800 -0.580 0.000 2.203 1010 G HA2 -0.291 3.662 3.960 -0.011 0.000 0.263 1010 G HA3 -0.291 3.662 3.960 -0.011 0.000 0.263 1010 G C -0.078 174.442 174.900 -0.633 0.000 1.012 1010 G CA 0.230 44.926 45.100 -0.674 0.000 0.749 1010 G HN 0.830 nan 8.290 nan 0.000 0.512 1011 F N -2.661 117.078 119.950 -0.352 0.000 3.058 1011 F HA -0.176 4.344 4.527 -0.011 0.000 0.295 1011 F C 0.758 176.265 175.800 -0.489 0.000 0.875 1011 F CA 1.048 58.532 58.000 -0.859 0.000 1.150 1011 F CB -2.143 36.316 39.000 -0.901 0.000 1.175 1011 F HN 0.462 nan 8.300 nan 0.000 0.599 1012 Q N 0.413 120.172 119.800 -0.068 0.000 2.297 1012 Q HA 0.816 5.150 4.340 -0.011 0.000 0.269 1012 Q C 0.902 177.030 176.000 0.213 0.000 1.051 1012 Q CA -0.023 55.832 55.803 0.086 0.000 0.869 1012 Q CB 1.845 30.601 28.738 0.031 0.000 1.346 1012 Q HN 0.668 nan 8.270 nan 0.000 0.457 1013 G N 0.836 109.758 108.800 0.204 0.000 2.725 1013 G HA2 -0.258 3.695 3.960 -0.011 0.000 0.220 1013 G HA3 -0.258 3.695 3.960 -0.011 0.000 0.220 1013 G C -0.566 174.495 174.900 0.268 0.000 1.357 1013 G CA -0.252 44.969 45.100 0.201 0.000 0.866 1013 G HN 0.662 nan 8.290 nan 0.000 0.548 1014 R N 0.899 121.523 120.500 0.206 0.000 2.537 1014 R HA 0.265 4.598 4.340 -0.011 0.000 0.281 1014 R C 0.882 177.308 176.300 0.210 0.000 0.988 1014 R CA 0.778 56.991 56.100 0.188 0.000 1.077 1014 R CB -0.052 30.341 30.300 0.154 0.000 0.932 1014 R HN 0.934 nan 8.270 nan 0.000 0.409 1015 H N 2.450 121.548 119.070 0.048 0.000 2.834 1015 H HA 0.332 4.882 4.556 -0.010 0.000 0.369 1015 H C -1.900 173.461 175.328 0.055 0.000 1.174 1015 H CA -0.864 55.093 56.048 -0.152 0.000 1.165 1015 H CB 1.542 31.000 29.762 -0.506 0.000 1.820 1015 H HN 0.632 nan 8.280 nan 0.000 0.558 1016 Y N 0.797 121.043 120.300 -0.089 0.000 2.361 1016 Y HA 0.256 4.799 4.550 -0.011 0.000 0.328 1016 Y C -0.923 174.962 175.900 -0.024 0.000 1.044 1016 Y CA -0.835 57.267 58.100 0.004 0.000 1.085 1016 Y CB 1.801 40.431 38.460 0.283 0.000 1.194 1016 Y HN 0.890 nan 8.280 nan 0.000 0.438 1017 E N 5.454 125.316 120.200 -0.562 0.000 2.227 1017 E HA 0.514 4.857 4.350 -0.011 0.000 0.282 1017 E C -1.448 174.645 176.600 -0.846 0.000 1.015 1017 E CA -0.426 55.648 56.400 -0.543 0.000 0.823 1017 E CB 0.857 30.390 29.700 -0.279 0.000 1.081 1017 E HN 0.730 nan 8.360 nan 0.000 0.396 1018 C N 3.308 122.261 119.300 -0.578 0.000 2.547 1018 C HA 0.541 4.995 4.460 -0.011 0.000 0.313 1018 C C 0.467 175.427 174.990 -0.050 0.000 1.191 1018 C CA -0.190 58.613 59.018 -0.357 0.000 1.474 1018 C CB 0.883 28.465 27.740 -0.264 0.000 2.081 1018 C HN 0.811 nan 8.230 nan 0.000 0.476 1019 S N 1.982 117.795 115.700 0.189 0.000 2.819 1019 S HA 0.356 4.819 4.470 -0.011 0.000 0.249 1019 S C 0.020 174.862 174.600 0.404 0.000 1.030 1019 S CA 0.215 58.614 58.200 0.332 0.000 1.052 1019 S CB -0.159 63.137 63.200 0.160 0.000 1.017 1019 S HN 1.263 nan 8.310 nan 0.000 0.576 1020 T N -1.648 113.212 114.554 0.510 0.000 2.843 1020 T HA 0.565 4.908 4.350 -0.011 0.000 0.302 1020 T C -1.646 173.392 174.700 0.564 0.000 1.232 1020 T CA -0.713 61.614 62.100 0.379 0.000 1.009 1020 T CB 1.042 70.038 68.868 0.214 0.000 1.254 1020 T HN -0.101 nan 8.240 nan 0.000 0.504 1021 D N 1.258 121.873 120.400 0.358 0.000 2.472 1021 D HA 0.346 4.979 4.640 -0.011 0.000 0.237 1021 D C -0.500 176.092 176.300 0.487 0.000 1.141 1021 D CA 0.897 55.158 54.000 0.434 0.000 0.875 1021 D CB 0.126 41.075 40.800 0.248 0.000 1.192 1021 D HN 0.587 nan 8.370 nan 0.000 0.450 1022 H N -1.027 118.293 119.070 0.418 0.000 2.782 1022 H HA 0.228 4.777 4.556 -0.011 0.000 0.347 1022 H C 0.528 175.932 175.328 0.126 0.000 1.038 1022 H CA -0.597 55.616 56.048 0.275 0.000 1.255 1022 H CB 1.613 31.509 29.762 0.224 0.000 1.623 1022 H HN 0.169 nan 8.280 nan 0.000 0.525 1023 S N 1.570 117.324 115.700 0.090 0.000 2.527 1023 S HA 0.008 4.472 4.470 -0.011 0.000 0.222 1023 S C 0.602 175.045 174.600 -0.261 0.000 0.985 1023 S CA 0.128 58.099 58.200 -0.381 0.000 0.921 1023 S CB -0.023 63.053 63.200 -0.207 0.000 0.772 1023 S HN 0.528 nan 8.310 nan 0.000 0.529 1024 N N 0.157 118.822 118.700 -0.059 0.000 2.599 1024 N HA 0.337 5.070 4.740 -0.011 0.000 0.283 1024 N C -0.380 175.103 175.510 -0.045 0.000 1.160 1024 N CA -0.384 52.608 53.050 -0.097 0.000 0.869 1024 N CB 0.943 39.365 38.487 -0.109 0.000 1.448 1024 N HN 0.121 nan 8.380 nan 0.000 0.535 1025 L N 2.287 123.399 121.223 -0.185 0.000 2.567 1025 L HA 0.167 4.500 4.340 -0.011 0.000 0.225 1025 L C 1.778 178.270 176.870 -0.630 0.000 1.119 1025 L CA 0.312 54.934 54.840 -0.363 0.000 0.871 1025 L CB 0.069 41.737 42.059 -0.652 0.000 1.036 1025 L HN 0.564 nan 8.230 nan 0.000 0.459 1026 Q N 0.359 119.880 119.800 -0.464 0.000 2.181 1026 Q HA -0.182 4.151 4.340 -0.011 0.000 0.205 1026 Q C -0.571 175.130 176.000 -0.499 0.000 0.980 1026 Q CA 1.378 56.911 55.803 -0.449 0.000 0.862 1026 Q CB -0.915 27.654 28.738 -0.281 0.000 0.905 1026 Q HN 0.429 nan 8.270 nan 0.000 0.429 1027 P HA -0.152 nan 4.420 nan 0.000 0.225 1027 P C 0.047 176.837 177.300 -0.849 0.000 1.148 1027 P CA 1.234 63.871 63.100 -0.771 0.000 0.779 1027 P CB 0.018 31.064 31.700 -1.091 0.000 0.780 1028 Y N -1.997 118.002 120.300 -0.502 0.000 2.498 1028 Y HA 0.290 4.833 4.550 -0.011 0.000 0.259 1028 Y C 0.791 176.573 175.900 -0.197 0.000 1.086 1028 Y CA -0.580 57.226 58.100 -0.490 0.000 1.287 1028 Y CB 0.249 38.059 38.460 -1.083 0.000 1.146 1028 Y HN -0.152 nan 8.280 nan 0.000 0.523 1029 F N -2.987 116.909 119.950 -0.090 0.000 2.725 1029 F HA 0.439 4.960 4.527 -0.010 0.000 0.309 1029 F C 0.244 176.009 175.800 -0.058 0.000 1.132 1029 F CA -1.299 56.677 58.000 -0.039 0.000 0.957 1029 F CB 0.627 39.634 39.000 0.011 0.000 1.286 1029 F HN -0.253 nan 8.300 nan 0.000 0.440 1030 S N -0.020 115.783 115.700 0.171 0.000 2.524 1030 S HA 0.411 4.874 4.470 -0.011 0.000 0.215 1030 S C 0.106 174.801 174.600 0.158 0.000 0.986 1030 S CA 0.074 58.317 58.200 0.072 0.000 0.911 1030 S CB -0.150 63.074 63.200 0.039 0.000 0.805 1030 S HN 0.936 nan 8.310 nan 0.000 0.501 1031 R N -1.069 119.614 120.500 0.305 0.000 2.692 1031 R HA 0.712 5.046 4.340 -0.011 0.000 0.269 1031 R C -2.037 174.424 176.300 0.268 0.000 1.030 1031 R CA -0.880 55.368 56.100 0.247 0.000 0.882 1031 R CB 0.910 31.302 30.300 0.154 0.000 1.250 1031 R HN 0.121 nan 8.270 nan 0.000 0.465 1032 C N 2.326 121.754 119.300 0.213 0.000 2.478 1032 C HA 0.497 4.951 4.460 -0.011 0.000 0.334 1032 C C -0.322 174.867 174.990 0.331 0.000 1.106 1032 C CA -0.527 58.592 59.018 0.168 0.000 1.363 1032 C CB 0.326 28.129 27.740 0.105 0.000 1.941 1032 C HN 0.964 nan 8.230 nan 0.000 0.436 1033 N N 2.031 120.901 118.700 0.283 0.000 2.184 1033 N HA 0.115 4.848 4.740 -0.011 0.000 0.206 1033 N C -0.068 175.578 175.510 0.227 0.000 1.151 1033 N CA 0.353 53.564 53.050 0.269 0.000 0.878 1033 N CB 0.836 39.413 38.487 0.150 0.000 1.014 1033 N HN 0.856 nan 8.380 nan 0.000 0.512 1034 S N -0.885 115.017 115.700 0.337 0.000 2.565 1034 S HA 0.619 5.083 4.470 -0.011 0.000 0.269 1034 S C -1.012 173.880 174.600 0.487 0.000 1.153 1034 S CA -0.679 57.702 58.200 0.302 0.000 0.835 1034 S CB 2.492 65.524 63.200 -0.280 0.000 1.122 1034 S HN -0.203 nan 8.310 nan 0.000 0.462 1035 V N 1.188 121.422 119.914 0.535 0.000 2.888 1035 V HA 0.605 4.718 4.120 -0.011 0.000 0.309 1035 V C -0.871 175.465 176.094 0.403 0.000 1.114 1035 V CA -0.775 61.701 62.300 0.294 0.000 0.940 1035 V CB 2.231 33.919 31.823 -0.224 0.000 1.021 1035 V HN 0.946 nan 8.190 nan 0.000 0.426 1036 R N 2.525 123.150 120.500 0.207 0.000 2.310 1036 R HA 0.649 4.982 4.340 -0.011 0.000 0.324 1036 R C -1.186 175.049 176.300 -0.107 0.000 0.955 1036 R CA -0.591 55.536 56.100 0.044 0.000 0.830 1036 R CB 2.068 32.315 30.300 -0.088 0.000 1.154 1036 R HN 0.500 nan 8.270 nan 0.000 0.458 1037 V N 3.896 123.791 119.914 -0.031 0.000 2.353 1037 V HA 0.005 4.118 4.120 -0.011 0.000 0.264 1037 V C 0.716 176.801 176.094 -0.015 0.000 1.049 1037 V CA -0.024 62.223 62.300 -0.087 0.000 0.896 1037 V CB 1.012 32.848 31.823 0.021 0.000 1.025 1037 V HN 0.804 nan 8.190 nan 0.000 0.475 1038 D N 2.616 122.989 120.400 -0.045 0.000 2.123 1038 D HA -0.014 4.619 4.640 -0.011 0.000 0.200 1038 D C 0.881 177.209 176.300 0.047 0.000 0.976 1038 D CA 1.406 55.398 54.000 -0.013 0.000 0.831 1038 D CB 0.624 41.404 40.800 -0.033 0.000 0.974 1038 D HN 0.705 nan 8.370 nan 0.000 0.469 1039 S N -2.011 113.762 115.700 0.122 0.000 2.565 1039 S HA 0.568 5.031 4.470 -0.011 0.000 0.269 1039 S C -0.070 174.692 174.600 0.270 0.000 1.153 1039 S CA -0.233 58.057 58.200 0.150 0.000 0.835 1039 S CB 2.400 65.656 63.200 0.092 0.000 1.122 1039 S HN 0.397 nan 8.310 nan 0.000 0.462 1040 G N -0.343 108.556 108.800 0.165 0.000 2.746 1040 G HA2 0.017 3.971 3.960 -0.011 0.000 0.685 1040 G HA3 0.017 3.971 3.960 -0.011 0.000 0.685 1040 G C -0.439 174.496 174.900 0.058 0.000 1.350 1040 G CA -0.536 44.584 45.100 0.034 0.000 0.837 1040 G HN 1.557 nan 8.290 nan 0.000 0.564 1041 C N -0.034 119.187 119.300 -0.133 0.000 2.329 1041 C HA 0.826 5.279 4.460 -0.011 0.000 0.329 1041 C C -0.181 174.666 174.990 -0.239 0.000 1.275 1041 C CA -0.319 58.690 59.018 -0.017 0.000 1.726 1041 C CB 0.310 28.154 27.740 0.172 0.000 2.291 1041 C HN 0.592 nan 8.230 nan 0.000 0.514 1042 W N 2.542 123.838 121.300 -0.007 0.000 2.819 1042 W HA 0.652 5.305 4.660 -0.012 0.000 0.337 1042 W C -0.211 176.356 176.519 0.080 0.000 1.077 1042 W CA -0.737 56.621 57.345 0.021 0.000 1.226 1042 W CB 1.309 30.725 29.460 -0.073 0.000 1.419 1042 W HN 0.316 nan 8.180 nan 0.000 0.502 1043 M N 3.704 123.514 119.600 0.350 0.000 2.101 1043 M HA 0.483 4.956 4.480 -0.011 0.000 0.340 1043 M C -1.152 175.249 176.300 0.169 0.000 1.057 1043 M CA -0.209 55.209 55.300 0.197 0.000 0.984 1043 M CB 0.482 33.161 32.600 0.131 0.000 1.560 1043 M HN 0.257 nan 8.290 nan 0.000 0.435 1044 L N 4.800 126.034 121.223 0.018 0.000 2.343 1044 L HA 0.503 4.836 4.340 -0.011 0.000 0.275 1044 L C -1.259 175.509 176.870 -0.170 0.000 1.056 1044 L CA -0.850 54.046 54.840 0.094 0.000 0.804 1044 L CB 0.990 43.093 42.059 0.074 0.000 1.203 1044 L HN 0.576 nan 8.230 nan 0.000 0.440 1045 Y N -0.238 120.161 120.300 0.165 0.000 2.425 1045 Y HA 0.133 4.677 4.550 -0.011 0.000 0.344 1045 Y C 0.937 176.897 175.900 0.101 0.000 0.969 1045 Y CA -0.669 57.489 58.100 0.096 0.000 1.052 1045 Y CB 1.796 40.333 38.460 0.128 0.000 1.215 1045 Y HN 0.616 nan 8.280 nan 0.000 0.451 1046 E N 1.659 121.990 120.200 0.218 0.000 2.110 1046 E HA -0.152 4.191 4.350 -0.011 0.000 0.193 1046 E C -0.405 176.285 176.600 0.150 0.000 0.988 1046 E CA 1.252 57.784 56.400 0.221 0.000 0.804 1046 E CB 0.377 30.203 29.700 0.210 0.000 0.745 1046 E HN 0.767 nan 8.360 nan 0.000 0.458 1047 Q N -0.033 119.848 119.800 0.135 0.000 2.378 1047 Q HA 0.400 4.733 4.340 -0.011 0.000 0.276 1047 Q C -2.514 173.474 176.000 -0.020 0.000 1.083 1047 Q CA -2.444 53.392 55.803 0.053 0.000 0.856 1047 Q CB 1.981 30.754 28.738 0.059 0.000 1.383 1047 Q HN 0.036 nan 8.270 nan 0.000 0.458 1048 P HA 0.003 nan 4.420 nan 0.000 0.272 1048 P C -1.019 176.114 177.300 -0.278 0.000 1.240 1048 P CA 0.101 63.085 63.100 -0.193 0.000 0.791 1048 P CB 0.265 31.874 31.700 -0.152 0.000 0.978 1049 N N -0.731 117.655 118.700 -0.523 0.000 2.725 1049 N HA -0.222 4.511 4.740 -0.011 0.000 0.249 1049 N C -0.893 174.336 175.510 -0.468 0.000 1.103 1049 N CA 0.197 52.911 53.050 -0.559 0.000 0.707 1049 N CB -1.843 36.539 38.487 -0.175 0.000 1.043 1049 N HN 0.375 nan 8.380 nan 0.000 0.553 1050 F N -2.795 116.978 119.950 -0.295 0.000 3.056 1050 F HA -0.262 4.258 4.527 -0.012 0.000 0.301 1050 F C 0.934 176.513 175.800 -0.369 0.000 0.907 1050 F CA 1.012 58.517 58.000 -0.826 0.000 1.113 1050 F CB -2.717 35.804 39.000 -0.798 0.000 1.123 1050 F HN 0.263 nan 8.300 nan 0.000 0.661 1051 T N -2.220 112.346 114.554 0.020 0.000 2.888 1051 T HA 0.898 5.241 4.350 -0.011 0.000 0.288 1051 T C 0.583 175.427 174.700 0.239 0.000 1.063 1051 T CA -0.187 62.013 62.100 0.166 0.000 1.010 1051 T CB 2.186 71.106 68.868 0.085 0.000 1.214 1051 T HN 1.812 nan 8.240 nan 0.000 0.533 1052 G N -0.422 108.502 108.800 0.207 0.000 2.642 1052 G HA2 -0.174 3.780 3.960 -0.011 0.000 0.231 1052 G HA3 -0.174 3.780 3.960 -0.011 0.000 0.231 1052 G C 0.065 175.068 174.900 0.172 0.000 1.338 1052 G CA -0.557 44.652 45.100 0.181 0.000 0.883 1052 G HN 1.346 nan 8.290 nan 0.000 0.570 1053 C N 0.782 120.142 119.300 0.101 0.000 2.657 1053 C HA 0.511 4.964 4.460 -0.011 0.000 0.420 1053 C C 0.849 175.578 174.990 -0.435 0.000 1.323 1053 C CA 0.169 59.146 59.018 -0.067 0.000 1.894 1053 C CB -0.298 27.466 27.740 0.040 0.000 2.681 1053 C HN 0.663 nan 8.230 nan 0.000 0.613 1054 Q N 1.068 120.513 119.800 -0.592 0.000 2.309 1054 Q HA 0.625 4.958 4.340 -0.011 0.000 0.264 1054 Q C -1.631 173.873 176.000 -0.827 0.000 1.008 1054 Q CA -0.358 55.002 55.803 -0.738 0.000 0.853 1054 Q CB 1.891 30.368 28.738 -0.435 0.000 1.314 1054 Q HN 0.766 nan 8.270 nan 0.000 0.448 1055 Y N 0.646 120.851 120.300 -0.159 0.000 2.421 1055 Y HA 0.412 4.956 4.550 -0.011 0.000 0.339 1055 Y C -1.014 174.884 175.900 -0.003 0.000 0.996 1055 Y CA -1.111 56.968 58.100 -0.036 0.000 1.046 1055 Y CB 1.444 39.916 38.460 0.020 0.000 1.226 1055 Y HN 0.582 nan 8.280 nan 0.000 0.445 1056 F N 4.624 124.625 119.950 0.086 0.000 2.410 1056 F HA 0.747 5.268 4.527 -0.011 0.000 0.349 1056 F C -1.732 174.111 175.800 0.071 0.000 1.117 1056 F CA -1.113 56.916 58.000 0.049 0.000 1.104 1056 F CB 0.511 39.530 39.000 0.031 0.000 1.122 1056 F HN 0.344 nan 8.300 nan 0.000 0.483 1057 L N 6.622 127.446 121.223 -0.666 0.000 2.370 1057 L HA 0.667 5.000 4.340 -0.011 0.000 0.266 1057 L C -0.429 176.075 176.870 -0.610 0.000 1.002 1057 L CA -0.612 53.853 54.840 -0.626 0.000 0.818 1057 L CB 2.273 43.949 42.059 -0.638 0.000 1.325 1057 L HN 0.729 nan 8.230 nan 0.000 0.418 1058 R N 0.441 120.792 120.500 -0.249 0.000 2.947 1058 R HA 0.650 4.984 4.340 -0.011 0.000 0.253 1058 R C -0.622 175.818 176.300 0.232 0.000 1.208 1058 R CA -1.235 54.852 56.100 -0.022 0.000 1.012 1058 R CB 0.797 31.060 30.300 -0.061 0.000 1.267 1058 R HN 0.369 nan 8.270 nan 0.000 0.473 1059 R N 0.122 120.787 120.500 0.275 0.000 2.494 1059 R HA 0.253 4.586 4.340 -0.011 0.000 0.291 1059 R C -0.272 176.136 176.300 0.178 0.000 0.953 1059 R CA 2.044 58.270 56.100 0.210 0.000 1.098 1059 R CB -0.304 30.091 30.300 0.159 0.000 0.911 1059 R HN 0.879 nan 8.270 nan 0.000 0.407 1060 G N 2.788 111.656 108.800 0.113 0.000 2.351 1060 G HA2 -0.027 3.926 3.960 -0.011 0.000 0.353 1060 G HA3 -0.027 3.926 3.960 -0.011 0.000 0.353 1060 G C -1.914 173.008 174.900 0.036 0.000 1.358 1060 G CA -0.847 44.263 45.100 0.017 0.000 0.995 1060 G HN 0.558 nan 8.290 nan 0.000 0.611 1061 D N -0.266 120.078 120.400 -0.092 0.000 2.163 1061 D HA 0.620 5.254 4.640 -0.011 0.000 0.248 1061 D C -0.961 175.347 176.300 0.013 0.000 1.035 1061 D CA 0.224 54.251 54.000 0.045 0.000 0.872 1061 D CB 1.266 42.045 40.800 -0.036 0.000 1.183 1061 D HN 0.314 nan 8.370 nan 0.000 0.445 1062 Y N 1.585 122.105 120.300 0.367 0.000 2.594 1062 Y HA 0.243 4.787 4.550 -0.010 0.000 0.338 1062 Y C -1.642 174.368 175.900 0.184 0.000 1.019 1062 Y CA -1.823 56.461 58.100 0.305 0.000 1.306 1062 Y CB 1.955 40.695 38.460 0.467 0.000 1.094 1062 Y HN 0.217 nan 8.280 nan 0.000 0.534 1063 P HA 0.011 nan 4.420 nan 0.000 0.241 1063 P C -0.474 176.609 177.300 -0.361 0.000 1.191 1063 P CA 1.083 63.898 63.100 -0.476 0.000 0.771 1063 P CB 0.976 32.477 31.700 -0.332 0.000 0.929 1064 D N -1.391 118.856 120.400 -0.254 0.000 2.661 1064 D HA 0.063 4.696 4.640 -0.011 0.000 0.228 1064 D C 0.474 176.374 176.300 -0.667 0.000 1.210 1064 D CA -0.453 53.314 54.000 -0.388 0.000 0.826 1064 D CB 1.200 41.746 40.800 -0.423 0.000 1.542 1064 D HN -0.050 nan 8.370 nan 0.000 0.447 1065 Y N 0.465 120.233 120.300 -0.888 0.000 2.421 1065 Y HA -0.081 4.463 4.550 -0.011 0.000 0.292 1065 Y C 1.875 176.909 175.900 -1.443 0.000 1.136 1065 Y CA 1.097 58.062 58.100 -1.892 0.000 1.255 1065 Y CB -0.433 37.359 38.460 -1.113 0.000 0.991 1065 Y HN 0.215 nan 8.280 nan 0.000 0.552 1066 Q N 0.436 119.656 119.800 -0.966 0.000 2.291 1066 Q HA -0.141 4.193 4.340 -0.011 0.000 0.206 1066 Q C 1.923 177.690 176.000 -0.390 0.000 0.976 1066 Q CA 1.361 56.811 55.803 -0.589 0.000 0.875 1066 Q CB -0.193 28.249 28.738 -0.493 0.000 0.927 1066 Q HN 0.529 nan 8.270 nan 0.000 0.450 1067 Q N -1.086 118.505 119.800 -0.348 0.000 2.436 1067 Q HA -0.110 4.223 4.340 -0.011 0.000 0.209 1067 Q C 0.673 176.811 176.000 0.229 0.000 0.965 1067 Q CA 0.788 56.570 55.803 -0.035 0.000 0.910 1067 Q CB -0.057 28.710 28.738 0.048 0.000 0.980 1067 Q HN 0.713 nan 8.270 nan 0.000 0.491 1068 W N -1.430 119.922 121.300 0.087 0.000 2.926 1068 W HA 0.505 5.157 4.660 -0.012 0.000 0.419 1068 W C -0.051 176.408 176.519 -0.100 0.000 0.993 1068 W CA -0.833 56.514 57.345 0.005 0.000 2.025 1068 W CB -0.396 28.939 29.460 -0.208 0.000 1.152 1068 W HN -0.093 nan 8.180 nan 0.000 0.659 1069 M N 1.353 120.887 119.600 -0.112 0.000 2.461 1069 M HA -0.164 4.309 4.480 -0.011 0.000 0.203 1069 M C 0.917 176.918 176.300 -0.498 0.000 0.428 1069 M CA 1.343 56.530 55.300 -0.188 0.000 0.509 1069 M CB -1.888 30.719 32.600 0.011 0.000 1.851 1069 M HN 0.419 nan 8.290 nan 0.000 0.834 1070 G N -0.469 107.913 108.800 -0.697 0.000 2.432 1070 G HA2 0.308 4.262 3.960 -0.011 0.000 0.239 1070 G HA3 0.308 4.262 3.960 -0.011 0.000 0.239 1070 G C 0.152 174.812 174.900 -0.401 0.000 1.291 1070 G CA -0.480 44.129 45.100 -0.818 0.000 0.863 1070 G HN 0.531 nan 8.290 nan 0.000 0.560 1071 F N 0.913 120.949 119.950 0.145 0.000 2.789 1071 F HA 0.216 4.737 4.527 -0.010 0.000 0.300 1071 F C 1.624 177.406 175.800 -0.029 0.000 1.132 1071 F CA 0.431 58.515 58.000 0.140 0.000 1.404 1071 F CB 0.374 39.494 39.000 0.200 0.000 1.114 1071 F HN 0.615 nan 8.300 nan 0.000 0.584 1072 S N -1.422 114.134 115.700 -0.240 0.000 2.669 1072 S HA 0.099 4.562 4.470 -0.011 0.000 0.266 1072 S C -0.702 173.246 174.600 -1.088 0.000 1.149 1072 S CA -0.561 57.256 58.200 -0.638 0.000 0.842 1072 S CB 0.793 63.900 63.200 -0.154 0.000 1.160 1072 S HN 0.057 nan 8.310 nan 0.000 0.487 1073 D N 0.448 120.387 120.400 -0.769 0.000 2.323 1073 D HA 0.223 4.857 4.640 -0.011 0.000 0.239 1073 D C -0.058 176.243 176.300 0.001 0.000 1.129 1073 D CA -0.126 53.687 54.000 -0.310 0.000 0.865 1073 D CB -0.357 40.413 40.800 -0.050 0.000 0.913 1073 D HN 0.318 nan 8.370 nan 0.000 0.517 1074 S N -0.334 115.383 115.700 0.028 0.000 2.489 1074 S HA 0.456 4.919 4.470 -0.011 0.000 0.277 1074 S C -0.362 174.371 174.600 0.223 0.000 1.230 1074 S CA -0.636 57.642 58.200 0.130 0.000 1.053 1074 S CB 1.585 64.855 63.200 0.116 0.000 0.955 1074 S HN 0.123 nan 8.310 nan 0.000 0.488 1075 V N 5.255 125.299 119.914 0.216 0.000 2.532 1075 V HA 0.429 4.543 4.120 -0.011 0.000 0.294 1075 V C 0.285 176.434 176.094 0.091 0.000 1.036 1075 V CA -0.618 61.801 62.300 0.197 0.000 0.876 1075 V CB 1.609 33.528 31.823 0.161 0.000 1.012 1075 V HN 0.901 nan 8.190 nan 0.000 0.432 1076 R N 1.865 122.388 120.500 0.039 0.000 2.521 1076 R HA 0.345 4.678 4.340 -0.011 0.000 0.289 1076 R C 0.302 176.540 176.300 -0.103 0.000 0.936 1076 R CA 0.305 56.349 56.100 -0.094 0.000 1.089 1076 R CB 1.306 31.560 30.300 -0.076 0.000 1.348 1076 R HN 0.752 nan 8.270 nan 0.000 0.536 1077 S N -0.329 115.375 115.700 0.008 0.000 2.625 1077 S HA 0.671 5.135 4.470 -0.011 0.000 0.271 1077 S C -0.707 174.090 174.600 0.329 0.000 1.161 1077 S CA -0.907 57.292 58.200 -0.002 0.000 0.820 1077 S CB 2.157 65.105 63.200 -0.421 0.000 1.137 1077 S HN 0.275 nan 8.310 nan 0.000 0.470 1078 C N -0.274 119.336 119.300 0.516 0.000 3.239 1078 C HA 0.860 5.313 4.460 -0.011 0.000 0.329 1078 C C -1.136 174.341 174.990 0.811 0.000 1.252 1078 C CA -0.813 58.640 59.018 0.725 0.000 1.323 1078 C CB 0.867 28.993 27.740 0.644 0.000 1.663 1078 C HN 1.108 nan 8.230 nan 0.000 0.487 1079 R N 1.040 121.970 120.500 0.717 0.000 2.534 1079 R HA 0.662 4.995 4.340 -0.011 0.000 0.301 1079 R C -1.203 175.211 176.300 0.190 0.000 0.961 1079 R CA -0.721 55.623 56.100 0.405 0.000 0.871 1079 R CB 1.936 32.396 30.300 0.266 0.000 1.170 1079 R HN 0.785 nan 8.270 nan 0.000 0.446 1080 L N 5.005 126.125 121.223 -0.172 0.000 2.313 1080 L HA 0.274 4.607 4.340 -0.011 0.000 0.282 1080 L C -0.582 176.020 176.870 -0.447 0.000 1.092 1080 L CA -0.039 54.335 54.840 -0.777 0.000 0.831 1080 L CB 0.477 41.974 42.059 -0.937 0.000 1.159 1080 L HN 0.437 nan 8.230 nan 0.000 0.442 1081 I N 7.713 128.029 120.570 -0.424 0.000 2.441 1081 I HA 0.309 4.472 4.170 -0.011 0.000 0.287 1081 I C -1.716 174.141 176.117 -0.432 0.000 1.049 1081 I CA -2.051 59.010 61.300 -0.398 0.000 1.381 1081 I CB 0.315 38.163 38.000 -0.255 0.000 1.409 1081 I HN 0.560 nan 8.210 nan 0.000 0.523 1082 P HA 0.106 nan 4.420 nan 0.000 0.276 1082 P C -0.272 176.892 177.300 -0.227 0.000 1.261 1082 P CA -0.287 62.622 63.100 -0.318 0.000 0.800 1082 P CB 0.698 32.234 31.700 -0.273 0.000 1.066 1083 H N 0.540 119.520 119.070 -0.151 0.000 2.815 1083 H HA 0.167 4.716 4.556 -0.011 0.000 0.350 1083 H C -0.919 174.378 175.328 -0.052 0.000 1.080 1083 H CA 0.291 56.290 56.048 -0.081 0.000 1.433 1083 H CB 0.399 30.131 29.762 -0.050 0.000 1.432 1083 H HN 0.247 nan 8.280 nan 0.000 0.592 1084 S N 3.500 118.720 115.700 -0.799 0.000 2.552 1084 S HA 0.129 4.593 4.470 -0.011 0.000 0.314 1084 S C 0.743 174.814 174.600 -0.881 0.000 1.099 1084 S CA -0.808 56.966 58.200 -0.710 0.000 1.070 1084 S CB 1.822 64.624 63.200 -0.663 0.000 0.998 1084 S HN 0.665 nan 8.310 nan 0.000 0.474 1085 S N 1.950 117.336 115.700 -0.523 0.000 2.496 1085 S HA 0.112 4.576 4.470 -0.011 0.000 0.224 1085 S C 0.843 175.373 174.600 -0.117 0.000 0.996 1085 S CA 0.290 58.397 58.200 -0.155 0.000 0.927 1085 S CB 0.068 63.310 63.200 0.071 0.000 0.774 1085 S HN 0.885 nan 8.310 nan 0.000 0.524 1086 S N 0.048 115.614 115.700 -0.223 0.000 2.556 1086 S HA 0.698 5.162 4.470 -0.011 0.000 0.271 1086 S C -1.486 172.911 174.600 -0.338 0.000 1.135 1086 S CA -0.897 57.218 58.200 -0.143 0.000 0.858 1086 S CB 1.567 64.732 63.200 -0.059 0.000 1.114 1086 S HN 0.283 nan 8.310 nan 0.000 0.468 1087 H N 0.148 119.187 119.070 -0.051 0.000 2.759 1087 H HA 0.786 5.335 4.556 -0.011 0.000 0.354 1087 H C -0.444 175.037 175.328 0.255 0.000 1.074 1087 H CA -0.455 55.592 56.048 -0.001 0.000 1.226 1087 H CB 1.766 31.284 29.762 -0.408 0.000 1.648 1087 H HN 0.762 nan 8.280 nan 0.000 0.529 1088 R N 3.426 124.231 120.500 0.509 0.000 2.515 1088 R HA 0.550 4.884 4.340 -0.011 0.000 0.278 1088 R C -1.950 174.455 176.300 0.174 0.000 1.107 1088 R CA -0.564 55.726 56.100 0.316 0.000 0.945 1088 R CB 1.581 31.949 30.300 0.114 0.000 1.219 1088 R HN 0.714 nan 8.270 nan 0.000 0.434 1089 I N 3.025 123.575 120.570 -0.033 0.000 2.769 1089 I HA 0.520 4.684 4.170 -0.011 0.000 0.298 1089 I C -1.047 174.949 176.117 -0.202 0.000 1.128 1089 I CA -1.062 60.064 61.300 -0.291 0.000 1.031 1089 I CB 2.076 39.547 38.000 -0.881 0.000 1.235 1089 I HN 0.650 nan 8.210 nan 0.000 0.423 1090 R N 6.915 127.339 120.500 -0.125 0.000 2.393 1090 R HA 0.645 4.978 4.340 -0.011 0.000 0.310 1090 R C -1.224 174.987 176.300 -0.149 0.000 0.968 1090 R CA -0.585 55.417 56.100 -0.163 0.000 0.867 1090 R CB 1.703 31.953 30.300 -0.083 0.000 1.124 1090 R HN 0.493 nan 8.270 nan 0.000 0.450 1091 I N 3.494 123.850 120.570 -0.356 0.000 2.378 1091 I HA 0.326 4.489 4.170 -0.011 0.000 0.291 1091 I C -0.863 175.066 176.117 -0.314 0.000 0.992 1091 I CA -0.763 60.339 61.300 -0.331 0.000 1.154 1091 I CB 1.062 38.847 38.000 -0.358 0.000 1.315 1091 I HN 0.434 nan 8.210 nan 0.000 0.448 1092 Y N 3.493 123.763 120.300 -0.050 0.000 2.468 1092 Y HA 0.225 4.768 4.550 -0.011 0.000 0.342 1092 Y C 1.169 177.119 175.900 0.083 0.000 1.021 1092 Y CA -0.636 57.512 58.100 0.080 0.000 1.079 1092 Y CB 1.741 40.240 38.460 0.065 0.000 1.226 1092 Y HN 0.575 nan 8.280 nan 0.000 0.460 1093 E N 1.805 122.090 120.200 0.141 0.000 2.106 1093 E HA -0.056 4.287 4.350 -0.011 0.000 0.192 1093 E C -0.082 176.511 176.600 -0.012 0.000 0.984 1093 E CA 0.954 57.330 56.400 -0.041 0.000 0.806 1093 E CB 0.363 29.848 29.700 -0.359 0.000 0.750 1093 E HN 0.613 nan 8.360 nan 0.000 0.458 1094 R N 0.255 120.804 120.500 0.083 0.000 2.902 1094 R HA 0.322 4.655 4.340 -0.011 0.000 0.258 1094 R C -0.436 175.928 176.300 0.108 0.000 1.071 1094 R CA -0.794 55.395 56.100 0.149 0.000 1.024 1094 R CB 1.174 31.511 30.300 0.062 0.000 1.184 1094 R HN 0.022 nan 8.270 nan 0.000 0.492 1095 E N 1.235 121.471 120.200 0.060 0.000 2.422 1095 E HA -0.077 4.266 4.350 -0.011 0.000 0.260 1095 E C -0.592 175.875 176.600 -0.221 0.000 1.108 1095 E CA 0.300 56.655 56.400 -0.074 0.000 0.943 1095 E CB 0.220 29.847 29.700 -0.121 0.000 0.961 1095 E HN 0.473 nan 8.360 nan 0.000 0.443 1096 D N 0.719 120.848 120.400 -0.451 0.000 2.772 1096 D HA -0.244 4.390 4.640 -0.011 0.000 0.233 1096 D C -0.655 175.291 176.300 -0.590 0.000 1.143 1096 D CA 1.032 54.659 54.000 -0.622 0.000 0.700 1096 D CB -1.827 38.805 40.800 -0.281 0.000 1.076 1096 D HN 0.670 nan 8.370 nan 0.000 0.430 1097 Y N -3.271 116.809 120.300 -0.367 0.000 3.825 1097 Y HA -0.356 4.188 4.550 -0.011 0.000 0.221 1097 Y C 1.147 176.764 175.900 -0.473 0.000 1.195 1097 Y CA 0.586 58.120 58.100 -0.944 0.000 1.699 1097 Y CB -1.217 36.599 38.460 -1.074 0.000 1.531 1097 Y HN 0.156 nan 8.280 nan 0.000 0.640 1098 R N 0.633 121.080 120.500 -0.087 0.000 2.674 1098 R HA 0.757 5.090 4.340 -0.011 0.000 0.266 1098 R C 1.052 177.395 176.300 0.072 0.000 1.016 1098 R CA -0.054 56.053 56.100 0.012 0.000 1.062 1098 R CB 1.110 31.396 30.300 -0.024 0.000 1.142 1098 R HN 0.462 nan 8.270 nan 0.000 0.517 1099 G N 0.788 109.602 108.800 0.024 0.000 2.593 1099 G HA2 -0.265 3.689 3.960 -0.011 0.000 0.237 1099 G HA3 -0.265 3.689 3.960 -0.011 0.000 0.237 1099 G C -0.866 173.970 174.900 -0.106 0.000 1.312 1099 G CA -0.388 44.678 45.100 -0.057 0.000 0.896 1099 G HN 0.580 nan 8.290 nan 0.000 0.574 1100 Q N -0.528 119.063 119.800 -0.348 0.000 2.454 1100 Q HA 0.512 4.846 4.340 -0.011 0.000 0.247 1100 Q C 0.412 176.131 176.000 -0.468 0.000 1.028 1100 Q CA 0.597 56.089 55.803 -0.518 0.000 0.910 1100 Q CB 0.813 28.984 28.738 -0.946 0.000 1.276 1100 Q HN 1.019 nan 8.270 nan 0.000 0.489 1101 M N -0.720 118.721 119.600 -0.265 0.000 2.501 1101 M HA 0.729 5.202 4.480 -0.011 0.000 0.293 1101 M C -1.651 174.633 176.300 -0.027 0.000 1.192 1101 M CA -0.991 54.174 55.300 -0.226 0.000 0.886 1101 M CB 2.157 34.477 32.600 -0.467 0.000 1.710 1101 M HN 0.395 nan 8.290 nan 0.000 0.457 1102 V N 0.908 120.755 119.914 -0.112 0.000 2.925 1102 V HA 0.669 4.782 4.120 -0.011 0.000 0.311 1102 V C -1.678 174.244 176.094 -0.286 0.000 1.104 1102 V CA -0.247 61.931 62.300 -0.203 0.000 0.954 1102 V CB 2.258 33.840 31.823 -0.402 0.000 1.022 1102 V HN 1.058 nan 8.190 nan 0.000 0.427 1103 E N 5.770 125.869 120.200 -0.169 0.000 2.165 1103 E HA 0.632 4.976 4.350 -0.011 0.000 0.266 1103 E C -0.971 175.602 176.600 -0.046 0.000 0.889 1103 E CA -0.627 55.699 56.400 -0.122 0.000 0.756 1103 E CB 1.520 31.175 29.700 -0.075 0.000 1.131 1103 E HN 0.749 nan 8.360 nan 0.000 0.411 1104 I N 0.938 121.496 120.570 -0.020 0.000 2.892 1104 I HA 0.584 4.747 4.170 -0.011 0.000 0.306 1104 I C 0.134 176.373 176.117 0.203 0.000 1.078 1104 I CA -0.785 60.575 61.300 0.101 0.000 1.032 1104 I CB 2.422 40.521 38.000 0.166 0.000 1.229 1104 I HN 0.451 nan 8.210 nan 0.000 0.435 1105 T N -1.759 112.939 114.554 0.241 0.000 3.275 1105 T HA 0.318 4.661 4.350 -0.011 0.000 0.298 1105 T C -0.294 174.537 174.700 0.218 0.000 0.988 1105 T CA -0.317 61.952 62.100 0.281 0.000 0.936 1105 T CB -0.622 68.346 68.868 0.167 0.000 1.159 1105 T HN 0.846 nan 8.240 nan 0.000 0.519 1106 D N -0.365 120.179 120.400 0.240 0.000 2.714 1106 D HA 0.428 5.061 4.640 -0.011 0.000 0.278 1106 D C -1.143 175.275 176.300 0.197 0.000 1.102 1106 D CA -0.631 53.442 54.000 0.121 0.000 1.108 1106 D CB 0.484 41.336 40.800 0.086 0.000 1.444 1106 D HN -0.085 nan 8.370 nan 0.000 0.568 1107 D N -0.877 119.579 120.400 0.093 0.000 2.329 1107 D HA 0.296 4.929 4.640 -0.011 0.000 0.246 1107 D C -0.577 175.837 176.300 0.190 0.000 1.111 1107 D CA -0.102 53.995 54.000 0.161 0.000 0.941 1107 D CB 1.428 42.272 40.800 0.074 0.000 1.169 1107 D HN 0.342 nan 8.370 nan 0.000 0.441 1108 C N 2.715 122.153 119.300 0.229 0.000 2.654 1108 C HA 0.276 4.730 4.460 -0.011 0.000 0.315 1108 C C -1.787 173.209 174.990 0.010 0.000 1.054 1108 C CA -1.594 57.468 59.018 0.074 0.000 1.419 1108 C CB 0.533 28.287 27.740 0.023 0.000 1.889 1108 C HN 0.425 nan 8.230 nan 0.000 0.447 1109 P HA -0.007 nan 4.420 nan 0.000 0.233 1109 P C -0.107 176.979 177.300 -0.356 0.000 1.167 1109 P CA 1.198 63.985 63.100 -0.522 0.000 0.770 1109 P CB 0.037 31.493 31.700 -0.406 0.000 0.837 1110 H N -0.217 118.665 119.070 -0.313 0.000 3.275 1110 H HA 0.230 4.779 4.556 -0.011 0.000 0.326 1110 H C 0.985 176.098 175.328 -0.359 0.000 1.096 1110 H CA -0.457 55.423 56.048 -0.281 0.000 1.579 1110 H CB 0.543 30.170 29.762 -0.226 0.000 1.834 1110 H HN -0.211 nan 8.280 nan 0.000 0.510 1111 L N 2.121 123.202 121.223 -0.236 0.000 2.017 1111 L HA -0.206 4.127 4.340 -0.011 0.000 0.208 1111 L C 2.679 179.427 176.870 -0.203 0.000 1.073 1111 L CA 1.608 56.181 54.840 -0.445 0.000 0.745 1111 L CB -0.139 41.391 42.059 -0.881 0.000 0.894 1111 L HN 0.545 nan 8.230 nan 0.000 0.432 1112 Q N -0.009 119.897 119.800 0.177 0.000 2.084 1112 Q HA -0.227 4.106 4.340 -0.011 0.000 0.202 1112 Q C 1.497 177.397 176.000 -0.168 0.000 0.978 1112 Q CA 1.818 57.772 55.803 0.252 0.000 0.844 1112 Q CB 0.118 29.098 28.738 0.403 0.000 0.898 1112 Q HN 0.429 nan 8.270 nan 0.000 0.426 1113 D N -0.514 119.740 120.400 -0.243 0.000 2.317 1113 D HA -0.059 4.574 4.640 -0.011 0.000 0.211 1113 D C 1.656 177.678 176.300 -0.464 0.000 0.966 1113 D CA 0.550 54.303 54.000 -0.412 0.000 0.876 1113 D CB 0.020 40.461 40.800 -0.598 0.000 0.927 1113 D HN 0.250 nan 8.370 nan 0.000 0.519 1114 R N -0.833 119.332 120.500 -0.558 0.000 2.112 1114 R HA 0.013 4.346 4.340 -0.011 0.000 0.216 1114 R C 1.059 177.062 176.300 -0.495 0.000 1.080 1114 R CA 0.810 56.547 56.100 -0.605 0.000 0.996 1114 R CB 0.187 29.875 30.300 -1.019 0.000 0.902 1114 R HN 0.042 nan 8.270 nan 0.000 0.449 1115 F N -0.988 118.776 119.950 -0.310 0.000 2.711 1115 F HA 0.262 4.783 4.527 -0.011 0.000 0.296 1115 F C -0.132 175.696 175.800 0.047 0.000 1.096 1115 F CA -0.498 57.413 58.000 -0.148 0.000 1.280 1115 F CB -0.048 38.726 39.000 -0.377 0.000 1.060 1115 F HN -0.051 nan 8.300 nan 0.000 0.608 1116 H N 0.355 119.651 119.070 0.378 0.000 2.542 1116 H HA -0.207 4.342 4.556 -0.011 0.000 0.313 1116 H C 0.632 176.216 175.328 0.426 0.000 0.960 1116 H CA 0.805 57.040 56.048 0.312 0.000 1.032 1116 H CB -1.851 28.031 29.762 0.201 0.000 1.620 1116 H HN 0.343 nan 8.280 nan 0.000 0.346 1117 F N 0.860 120.788 119.950 -0.036 0.000 2.298 1117 F HA -0.078 4.443 4.527 -0.011 0.000 0.282 1117 F C 2.027 177.709 175.800 -0.196 0.000 1.045 1117 F CA 0.966 58.837 58.000 -0.215 0.000 1.280 1117 F CB 0.350 38.959 39.000 -0.652 0.000 1.114 1117 F HN 0.569 nan 8.300 nan 0.000 0.546 1118 S N -2.000 113.653 115.700 -0.079 0.000 3.857 1118 S HA -0.053 4.410 4.470 -0.011 0.000 0.140 1118 S C -0.819 173.680 174.600 -0.168 0.000 0.889 1118 S CA 0.022 58.172 58.200 -0.084 0.000 0.957 1118 S CB -0.887 62.270 63.200 -0.072 0.000 0.735 1118 S HN 0.356 nan 8.310 nan 0.000 0.714 1119 D N -0.583 119.582 120.400 -0.392 0.000 3.225 1119 D HA 0.323 4.956 4.640 -0.011 0.000 0.295 1119 D C -2.060 173.688 176.300 -0.919 0.000 1.051 1119 D CA -0.232 53.395 54.000 -0.622 0.000 0.715 1119 D CB -0.151 40.276 40.800 -0.622 0.000 1.500 1119 D HN 0.156 nan 8.370 nan 0.000 0.483 1120 F N 1.242 121.059 119.950 -0.221 0.000 2.366 1120 F HA 0.410 4.931 4.527 -0.011 0.000 0.366 1120 F C 1.271 177.010 175.800 -0.102 0.000 1.096 1120 F CA -0.308 57.608 58.000 -0.139 0.000 1.060 1120 F CB 1.094 40.072 39.000 -0.036 0.000 1.282 1120 F HN 0.335 nan 8.300 nan 0.000 0.450 1121 H N -0.245 118.919 119.070 0.157 0.000 3.170 1121 H HA 0.259 4.809 4.556 -0.011 0.000 0.264 1121 H C 0.141 175.627 175.328 0.264 0.000 1.113 1121 H CA -0.079 56.129 56.048 0.266 0.000 1.194 1121 H CB 0.991 30.844 29.762 0.151 0.000 1.553 1121 H HN 0.495 nan 8.280 nan 0.000 0.538 1122 S N -0.226 115.528 115.700 0.089 0.000 2.570 1122 S HA 0.595 5.058 4.470 -0.011 0.000 0.270 1122 S C -1.394 173.135 174.600 -0.120 0.000 1.149 1122 S CA -0.892 57.401 58.200 0.155 0.000 0.837 1122 S CB 2.041 65.218 63.200 -0.038 0.000 1.124 1122 S HN 0.069 nan 8.310 nan 0.000 0.465 1123 F N 0.471 120.744 119.950 0.538 0.000 2.591 1123 F HA 0.501 5.021 4.527 -0.011 0.000 0.309 1123 F C -0.099 176.074 175.800 0.623 0.000 1.098 1123 F CA -0.607 57.664 58.000 0.452 0.000 0.937 1123 F CB 2.166 41.217 39.000 0.086 0.000 1.250 1123 F HN 0.905 nan 8.300 nan 0.000 0.447 1124 H N 2.369 121.742 119.070 0.504 0.000 2.708 1124 H HA 0.600 5.150 4.556 -0.011 0.000 0.320 1124 H C -1.587 173.836 175.328 0.158 0.000 0.991 1124 H CA -0.788 55.426 56.048 0.278 0.000 1.243 1124 H CB 1.406 31.223 29.762 0.093 0.000 1.446 1124 H HN 0.462 nan 8.280 nan 0.000 0.502 1125 V N 8.034 128.123 119.914 0.291 0.000 2.372 1125 V HA -0.005 4.109 4.120 -0.011 0.000 0.261 1125 V C 1.011 177.087 176.094 -0.031 0.000 1.055 1125 V CA 0.171 62.510 62.300 0.066 0.000 0.930 1125 V CB 0.659 32.563 31.823 0.136 0.000 1.031 1125 V HN 0.963 nan 8.190 nan 0.000 0.479 1126 M N 2.566 122.059 119.600 -0.179 0.000 2.357 1126 M HA 0.205 4.679 4.480 -0.011 0.000 0.266 1126 M C 0.358 176.625 176.300 -0.054 0.000 1.095 1126 M CA 1.274 56.445 55.300 -0.214 0.000 1.156 1126 M CB 0.365 32.800 32.600 -0.276 0.000 1.365 1126 M HN 0.579 nan 8.290 nan 0.000 0.447 1127 E N -0.395 119.820 120.200 0.024 0.000 2.308 1127 E HA 0.559 4.902 4.350 -0.011 0.000 0.275 1127 E C -0.401 176.215 176.600 0.028 0.000 0.890 1127 E CA -0.445 55.956 56.400 0.002 0.000 0.754 1127 E CB 2.221 31.916 29.700 -0.007 0.000 1.207 1127 E HN 0.270 nan 8.360 nan 0.000 0.426 1128 G N 0.988 109.690 108.800 -0.164 0.000 2.760 1128 G HA2 -0.241 3.712 3.960 -0.011 0.000 0.246 1128 G HA3 -0.241 3.712 3.960 -0.011 0.000 0.246 1128 G C -1.494 173.286 174.900 -0.200 0.000 1.359 1128 G CA -0.813 44.102 45.100 -0.308 0.000 0.861 1128 G HN 0.331 nan 8.290 nan 0.000 0.541 1129 Y N -1.101 119.174 120.300 -0.041 0.000 2.393 1129 Y HA 0.729 5.273 4.550 -0.011 0.000 0.341 1129 Y C 0.147 176.020 175.900 -0.045 0.000 0.988 1129 Y CA -0.483 57.663 58.100 0.077 0.000 1.078 1129 Y CB 1.781 40.240 38.460 -0.003 0.000 1.203 1129 Y HN 0.702 nan 8.280 nan 0.000 0.453 1130 W N 0.995 122.295 121.300 -0.000 0.000 2.975 1130 W HA 0.775 5.429 4.660 -0.010 0.000 0.342 1130 W C -1.534 174.819 176.519 -0.277 0.000 1.168 1130 W CA -1.079 56.170 57.345 -0.161 0.000 1.141 1130 W CB 1.129 30.479 29.460 -0.185 0.000 1.445 1130 W HN 0.098 nan 8.180 nan 0.000 0.560 1131 V N 3.192 123.031 119.914 -0.124 0.000 2.448 1131 V HA 0.399 4.512 4.120 -0.011 0.000 0.295 1131 V C -0.807 175.083 176.094 -0.341 0.000 1.025 1131 V CA -1.017 61.074 62.300 -0.349 0.000 0.859 1131 V CB 1.156 32.616 31.823 -0.604 0.000 0.988 1131 V HN 0.388 nan 8.190 nan 0.000 0.431 1132 L N 6.185 127.158 121.223 -0.415 0.000 2.289 1132 L HA 0.608 4.941 4.340 -0.011 0.000 0.285 1132 L C -1.111 175.581 176.870 -0.296 0.000 1.049 1132 L CA 0.152 54.779 54.840 -0.355 0.000 0.804 1132 L CB 0.748 42.437 42.059 -0.616 0.000 1.195 1132 L HN 0.542 nan 8.230 nan 0.000 0.428 1133 Y N 2.707 123.018 120.300 0.019 0.000 2.468 1133 Y HA 0.282 4.825 4.550 -0.011 0.000 0.342 1133 Y C 1.173 177.138 175.900 0.109 0.000 1.021 1133 Y CA -0.464 57.676 58.100 0.066 0.000 1.079 1133 Y CB 1.636 40.150 38.460 0.089 0.000 1.226 1133 Y HN 0.740 nan 8.280 nan 0.000 0.460 1134 E N 1.595 121.981 120.200 0.310 0.000 2.077 1134 E HA -0.110 4.233 4.350 -0.011 0.000 0.193 1134 E C -0.095 176.607 176.600 0.169 0.000 0.989 1134 E CA 1.165 57.729 56.400 0.273 0.000 0.800 1134 E CB 0.266 30.118 29.700 0.254 0.000 0.746 1134 E HN 0.447 nan 8.360 nan 0.000 0.452 1135 M N 0.048 119.727 119.600 0.131 0.000 2.724 1135 M HA 0.424 4.898 4.480 -0.011 0.000 0.310 1135 M C -2.407 173.831 176.300 -0.104 0.000 1.217 1135 M CA -2.893 52.415 55.300 0.013 0.000 0.894 1135 M CB 0.987 33.603 32.600 0.027 0.000 1.719 1135 M HN -0.269 nan 8.290 nan 0.000 0.479 1136 P HA 0.101 nan 4.420 nan 0.000 0.270 1136 P C -0.242 176.844 177.300 -0.357 0.000 1.227 1136 P CA 0.291 63.150 63.100 -0.402 0.000 0.788 1136 P CB 0.281 31.659 31.700 -0.536 0.000 0.926 1137 N N -0.111 118.261 118.700 -0.547 0.000 2.725 1137 N HA -0.233 4.501 4.740 -0.011 0.000 0.249 1137 N C -0.674 174.499 175.510 -0.562 0.000 1.103 1137 N CA 0.965 53.635 53.050 -0.634 0.000 0.707 1137 N CB -2.159 36.160 38.487 -0.280 0.000 1.043 1137 N HN 0.650 nan 8.380 nan 0.000 0.553 1138 Y N -2.951 117.075 120.300 -0.458 0.000 3.380 1138 Y HA -0.309 4.235 4.550 -0.011 0.000 0.211 1138 Y C 0.715 176.198 175.900 -0.696 0.000 1.394 1138 Y CA 0.377 57.798 58.100 -1.130 0.000 1.479 1138 Y CB -1.235 36.628 38.460 -0.996 0.000 1.483 1138 Y HN 0.176 nan 8.280 nan 0.000 0.566 1139 R N 0.267 120.668 120.500 -0.165 0.000 2.854 1139 R HA 0.794 5.127 4.340 -0.011 0.000 0.271 1139 R C 0.801 177.228 176.300 0.212 0.000 0.996 1139 R CA -0.260 55.875 56.100 0.059 0.000 0.961 1139 R CB 1.852 32.162 30.300 0.017 0.000 1.182 1139 R HN 0.507 nan 8.270 nan 0.000 0.479 1140 G N 1.307 110.258 108.800 0.251 0.000 2.508 1140 G HA2 -0.253 3.700 3.960 -0.011 0.000 0.220 1140 G HA3 -0.253 3.700 3.960 -0.011 0.000 0.220 1140 G C -0.816 174.307 174.900 0.370 0.000 1.287 1140 G CA -0.652 44.638 45.100 0.315 0.000 0.916 1140 G HN 0.512 nan 8.290 nan 0.000 0.574 1141 R N 0.715 121.403 120.500 0.312 0.000 2.590 1141 R HA 0.369 4.703 4.340 -0.011 0.000 0.274 1141 R C 0.222 176.365 176.300 -0.261 0.000 1.061 1141 R CA 0.419 56.585 56.100 0.110 0.000 1.081 1141 R CB 0.264 30.586 30.300 0.036 0.000 0.984 1141 R HN 0.607 nan 8.270 nan 0.000 0.448 1142 Q N 1.975 121.464 119.800 -0.519 0.000 2.365 1142 Q HA 0.403 4.737 4.340 -0.011 0.000 0.269 1142 Q C -1.457 174.040 176.000 -0.840 0.000 1.061 1142 Q CA -0.663 54.756 55.803 -0.640 0.000 0.816 1142 Q CB 2.308 30.854 28.738 -0.322 0.000 1.325 1142 Q HN 0.497 nan 8.270 nan 0.000 0.446 1143 Y N 0.727 120.901 120.300 -0.210 0.000 2.354 1143 Y HA 0.324 4.867 4.550 -0.011 0.000 0.330 1143 Y C -0.747 175.049 175.900 -0.174 0.000 1.011 1143 Y CA -1.081 56.965 58.100 -0.090 0.000 1.099 1143 Y CB 1.291 39.775 38.460 0.039 0.000 1.179 1143 Y HN 0.503 nan 8.280 nan 0.000 0.442 1144 L N 4.893 126.161 121.223 0.074 0.000 2.410 1144 L HA 0.384 4.717 4.340 -0.011 0.000 0.273 1144 L C -1.064 175.823 176.870 0.028 0.000 1.152 1144 L CA 0.118 54.990 54.840 0.054 0.000 0.855 1144 L CB 0.205 42.366 42.059 0.171 0.000 1.129 1144 L HN 0.576 nan 8.230 nan 0.000 0.463 1145 L N 6.594 127.782 121.223 -0.058 0.000 2.305 1145 L HA 0.567 4.900 4.340 -0.011 0.000 0.284 1145 L C 0.147 177.082 176.870 0.108 0.000 1.013 1145 L CA -0.592 54.152 54.840 -0.161 0.000 0.819 1145 L CB 1.079 42.872 42.059 -0.444 0.000 1.227 1145 L HN 0.673 nan 8.230 nan 0.000 0.417 1146 R N 2.679 123.317 120.500 0.230 0.000 2.691 1146 R HA 0.517 4.850 4.340 -0.011 0.000 0.259 1146 R C -2.487 173.812 176.300 -0.003 0.000 1.048 1146 R CA -2.074 54.030 56.100 0.006 0.000 1.086 1146 R CB 0.660 31.062 30.300 0.171 0.000 1.166 1146 R HN 0.262 nan 8.270 nan 0.000 0.526 1147 P HA 0.027 nan 4.420 nan 0.000 0.262 1147 P C -0.140 177.190 177.300 0.049 0.000 1.182 1147 P CA 0.822 63.880 63.100 -0.071 0.000 0.761 1147 P CB 0.511 32.120 31.700 -0.151 0.000 0.795 1148 G N 2.030 110.907 108.800 0.128 0.000 2.325 1148 G HA2 0.009 3.962 3.960 -0.011 0.000 0.285 1148 G HA3 0.009 3.962 3.960 -0.011 0.000 0.285 1148 G C -1.712 173.235 174.900 0.080 0.000 1.303 1148 G CA -0.737 44.396 45.100 0.055 0.000 0.970 1148 G HN 0.424 nan 8.290 nan 0.000 0.490 1149 E N -0.490 119.616 120.200 -0.156 0.000 2.183 1149 E HA 0.564 4.907 4.350 -0.011 0.000 0.271 1149 E C -1.583 174.880 176.600 -0.229 0.000 0.919 1149 E CA -0.528 55.852 56.400 -0.033 0.000 0.781 1149 E CB 2.062 31.738 29.700 -0.041 0.000 1.140 1149 E HN 0.395 nan 8.360 nan 0.000 0.402 1150 Y N 1.471 122.035 120.300 0.440 0.000 2.526 1150 Y HA 0.254 4.797 4.550 -0.011 0.000 0.328 1150 Y C 0.786 176.885 175.900 0.332 0.000 0.995 1150 Y CA -0.586 57.779 58.100 0.442 0.000 1.304 1150 Y CB 1.135 39.976 38.460 0.635 0.000 1.096 1150 Y HN 0.417 nan 8.280 nan 0.000 0.499 1151 R N 1.539 122.122 120.500 0.139 0.000 2.200 1151 R HA 0.144 4.478 4.340 -0.011 0.000 0.208 1151 R C 0.292 176.526 176.300 -0.110 0.000 1.033 1151 R CA 0.507 56.464 56.100 -0.237 0.000 1.000 1151 R CB 0.312 30.459 30.300 -0.255 0.000 0.906 1151 R HN 0.614 nan 8.270 nan 0.000 0.462 1152 R N -1.693 118.806 120.500 -0.002 0.000 2.728 1152 R HA 0.007 4.340 4.340 -0.011 0.000 0.274 1152 R C -0.000 175.936 176.300 -0.607 0.000 1.030 1152 R CA -0.702 55.287 56.100 -0.186 0.000 0.876 1152 R CB 0.036 30.171 30.300 -0.275 0.000 1.259 1152 R HN -0.030 nan 8.270 nan 0.000 0.468 1153 Y N 0.165 119.825 120.300 -1.067 0.000 2.315 1153 Y HA -0.072 4.471 4.550 -0.011 0.000 0.288 1153 Y C 1.458 176.503 175.900 -1.425 0.000 1.154 1153 Y CA 1.830 58.648 58.100 -2.136 0.000 1.229 1153 Y CB -1.220 36.470 38.460 -1.284 0.000 0.980 1153 Y HN 0.741 nan 8.280 nan 0.000 0.540 1154 H N 0.244 118.894 119.070 -0.701 0.000 2.421 1154 H HA -0.107 4.442 4.556 -0.011 0.000 0.298 1154 H C 1.347 176.556 175.328 -0.199 0.000 1.087 1154 H CA 1.520 57.359 56.048 -0.347 0.000 1.330 1154 H CB -0.216 29.357 29.762 -0.314 0.000 1.388 1154 H HN 0.380 nan 8.280 nan 0.000 0.526 1155 D N -0.030 120.346 120.400 -0.041 0.000 2.264 1155 D HA -0.119 4.515 4.640 -0.011 0.000 0.208 1155 D C 1.128 177.693 176.300 0.442 0.000 0.966 1155 D CA 0.852 54.967 54.000 0.192 0.000 0.864 1155 D CB -0.315 40.641 40.800 0.259 0.000 0.933 1155 D HN 0.768 nan 8.370 nan 0.000 0.499 1156 W N -0.591 120.860 121.300 0.252 0.000 3.123 1156 W HA 0.524 5.177 4.660 -0.011 0.000 0.383 1156 W C 0.950 177.510 176.519 0.068 0.000 1.102 1156 W CA -0.250 57.172 57.345 0.128 0.000 1.865 1156 W CB -0.228 29.140 29.460 -0.153 0.000 1.111 1156 W HN -0.024 nan 8.180 nan 0.000 0.621 1157 G N 0.394 109.247 108.800 0.089 0.000 2.132 1157 G HA2 -0.004 3.950 3.960 -0.011 0.000 0.234 1157 G HA3 -0.004 3.950 3.960 -0.011 0.000 0.234 1157 G C 0.341 175.305 174.900 0.107 0.000 0.989 1157 G CA -0.205 45.003 45.100 0.179 0.000 0.676 1157 G HN 0.876 nan 8.290 nan 0.000 0.522 1158 A N -0.968 121.704 122.820 -0.246 0.000 2.279 1158 A HA 0.871 5.184 4.320 -0.011 0.000 0.303 1158 A C 0.999 178.536 177.584 -0.077 0.000 1.108 1158 A CA 0.360 52.243 52.037 -0.257 0.000 0.830 1158 A CB 1.057 19.657 19.000 -0.668 0.000 1.106 1158 A HN 0.662 nan 8.150 nan 0.000 0.493 1159 M N 0.480 120.040 119.600 -0.068 0.000 2.465 1159 M HA 0.133 4.606 4.480 -0.011 0.000 0.249 1159 M C -0.116 175.993 176.300 -0.319 0.000 1.130 1159 M CA 0.525 55.811 55.300 -0.023 0.000 1.067 1159 M CB -0.075 32.548 32.600 0.039 0.000 1.394 1159 M HN 0.923 nan 8.290 nan 0.000 0.483 1160 N N -1.995 116.219 118.700 -0.810 0.000 2.972 1160 N HA 0.485 5.218 4.740 -0.011 0.000 0.262 1160 N C -0.344 174.246 175.510 -1.533 0.000 1.478 1160 N CA -0.346 51.844 53.050 -1.433 0.000 0.841 1160 N CB 0.454 38.645 38.487 -0.494 0.000 1.512 1160 N HN -0.137 nan 8.380 nan 0.000 0.548 1161 A N -0.958 121.295 122.820 -0.944 0.000 2.238 1161 A HA 0.107 4.420 4.320 -0.011 0.000 0.208 1161 A C 0.771 178.481 177.584 0.210 0.000 1.177 1161 A CA 0.003 51.993 52.037 -0.078 0.000 0.804 1161 A CB -0.696 18.477 19.000 0.289 0.000 0.823 1161 A HN 0.584 nan 8.150 nan 0.000 0.482 1162 R N 0.748 121.315 120.500 0.111 0.000 2.421 1162 R HA 0.310 4.643 4.340 -0.011 0.000 0.305 1162 R C -0.601 175.867 176.300 0.279 0.000 1.039 1162 R CA 0.473 56.690 56.100 0.196 0.000 1.003 1162 R CB 0.163 30.544 30.300 0.135 0.000 0.959 1162 R HN 0.287 nan 8.270 nan 0.000 0.427 1163 V N 1.468 121.550 119.914 0.279 0.000 3.007 1163 V HA 0.827 4.940 4.120 -0.011 0.000 0.311 1163 V C 0.107 176.286 176.094 0.140 0.000 1.120 1163 V CA -0.066 62.376 62.300 0.238 0.000 0.980 1163 V CB 1.918 33.893 31.823 0.253 0.000 1.033 1163 V HN 0.764 nan 8.190 nan 0.000 0.429 1164 G N 1.039 109.871 108.800 0.054 0.000 2.578 1164 G HA2 0.581 4.534 3.960 -0.011 0.000 0.184 1164 G HA3 0.581 4.534 3.960 -0.011 0.000 0.184 1164 G C 0.210 175.001 174.900 -0.182 0.000 1.289 1164 G CA 0.687 45.731 45.100 -0.093 0.000 0.847 1164 G HN 1.589 nan 8.290 nan 0.000 0.880 1165 S N -0.992 114.679 115.700 -0.049 0.000 2.615 1165 S HA 0.783 5.246 4.470 -0.011 0.000 0.269 1165 S C -1.723 172.998 174.600 0.201 0.000 1.161 1165 S CA -0.742 57.439 58.200 -0.031 0.000 0.817 1165 S CB 1.996 65.058 63.200 -0.230 0.000 1.131 1165 S HN 0.269 nan 8.310 nan 0.000 0.467 1166 L N 0.844 122.247 121.223 0.301 0.000 2.505 1166 L HA 0.652 4.986 4.340 -0.011 0.000 0.266 1166 L C -0.732 176.396 176.870 0.431 0.000 0.954 1166 L CA -0.424 54.595 54.840 0.298 0.000 0.852 1166 L CB 2.204 44.330 42.059 0.111 0.000 1.282 1166 L HN 0.856 nan 8.230 nan 0.000 0.403 1167 R N 3.307 123.990 120.500 0.305 0.000 2.621 1167 R HA 0.578 4.912 4.340 -0.011 0.000 0.292 1167 R C -0.925 175.242 176.300 -0.221 0.000 0.969 1167 R CA -0.825 55.245 56.100 -0.050 0.000 0.887 1167 R CB 1.952 32.014 30.300 -0.396 0.000 1.180 1167 R HN 0.629 nan 8.270 nan 0.000 0.450 1168 R N 3.186 123.306 120.500 -0.634 0.000 2.543 1168 R HA 0.221 4.554 4.340 -0.011 0.000 0.277 1168 R C -0.017 175.804 176.300 -0.798 0.000 1.074 1168 R CA 0.008 55.373 56.100 -1.225 0.000 1.076 1168 R CB 0.587 29.856 30.300 -1.718 0.000 0.993 1168 R HN 0.474 nan 8.270 nan 0.000 0.459 1169 I N 3.978 124.170 120.570 -0.631 0.000 2.337 1169 I HA 0.141 4.304 4.170 -0.011 0.000 0.291 1169 I C 0.051 176.067 176.117 -0.169 0.000 1.046 1169 I CA 0.295 61.366 61.300 -0.382 0.000 1.324 1169 I CB 0.643 38.491 38.000 -0.252 0.000 1.409 1169 I HN 0.395 nan 8.210 nan 0.000 0.494 1170 M N 5.557 125.079 119.600 -0.130 0.000 2.518 1170 M HA 0.259 4.733 4.480 -0.011 0.000 0.300 1170 M C -0.534 175.826 176.300 0.100 0.000 1.175 1170 M CA -0.925 54.375 55.300 -0.001 0.000 0.890 1170 M CB 1.980 34.560 32.600 -0.033 0.000 1.710 1170 M HN 0.558 nan 8.290 nan 0.000 0.453 1171 D N 1.536 122.040 120.400 0.173 0.000 2.505 1171 D HA -0.107 4.526 4.640 -0.011 0.000 0.229 1171 D C -1.100 175.448 176.300 0.412 0.000 1.215 1171 D CA 0.995 55.131 54.000 0.226 0.000 0.880 1171 D CB 0.718 41.641 40.800 0.204 0.000 1.228 1171 D HN 0.480 nan 8.370 nan 0.000 0.497 1172 F N 0.000 119.988 119.950 0.064 0.000 2.286 1172 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 1172 F CA 0.000 58.030 58.000 0.051 0.000 1.383 1172 F CB 0.000 39.036 39.000 0.059 0.000 1.145 1172 F HN 0.000 nan 8.300 nan 0.000 0.574