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 1zgt_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 DFY 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 3.954 3.960 -0.010 0.000 0.244 1001 G C 0.000 175.111 174.900 0.351 0.000 0.946 1001 G CA 0.000 45.189 45.100 0.149 0.000 0.502 1002 K N 0.496 121.141 120.400 0.410 0.000 2.550 1002 K HA 0.694 5.007 4.320 -0.010 0.000 0.252 1002 K C -1.883 174.678 176.600 -0.065 0.000 0.943 1002 K CA -0.824 55.577 56.287 0.189 0.000 0.806 1002 K CB 2.413 34.941 32.500 0.046 0.000 1.289 1002 K HN 0.625 nan 8.250 nan 0.000 0.435 1003 I N 2.186 122.479 120.570 -0.461 0.000 2.686 1003 I HA 0.447 4.610 4.170 -0.010 0.000 0.295 1003 I C -1.451 174.158 176.117 -0.846 0.000 1.114 1003 I CA -0.395 60.381 61.300 -0.872 0.000 1.038 1003 I CB 2.621 39.585 38.000 -1.727 0.000 1.238 1003 I HN 0.626 nan 8.210 nan 0.000 0.420 1004 T N 6.594 120.688 114.554 -0.766 0.000 2.812 1004 T HA 0.536 4.880 4.350 -0.010 0.000 0.282 1004 T C -0.892 173.332 174.700 -0.793 0.000 0.990 1004 T CA -0.194 61.491 62.100 -0.693 0.000 0.960 1004 T CB 0.782 69.368 68.868 -0.470 0.000 0.948 1004 T HN 0.227 nan 8.240 nan 0.000 0.438 1005 F N 2.282 121.925 119.950 -0.513 0.000 2.420 1005 F HA 0.590 5.112 4.527 -0.009 0.000 0.342 1005 F C -0.292 175.136 175.800 -0.619 0.000 1.113 1005 F CA -0.963 56.696 58.000 -0.569 0.000 1.059 1005 F CB 0.950 39.386 39.000 -0.940 0.000 1.128 1005 F HN 0.485 nan 8.300 nan 0.000 0.475 1006 Y N 1.066 121.359 120.300 -0.011 0.000 2.409 1006 Y HA 0.278 4.822 4.550 -0.010 0.000 0.343 1006 Y C 1.059 176.969 175.900 0.018 0.000 0.973 1006 Y CA -0.899 57.231 58.100 0.051 0.000 1.064 1006 Y CB 1.519 40.046 38.460 0.113 0.000 1.207 1006 Y HN 0.631 nan 8.280 nan 0.000 0.452 1007 E N 0.801 121.115 120.200 0.191 0.000 2.152 1007 E HA -0.082 4.262 4.350 -0.010 0.000 0.192 1007 E C -0.489 176.202 176.600 0.151 0.000 0.983 1007 E CA 0.930 57.423 56.400 0.155 0.000 0.818 1007 E CB 0.273 30.069 29.700 0.161 0.000 0.758 1007 E HN 0.626 nan 8.360 nan 0.000 0.467 1008 D N 0.035 120.526 120.400 0.150 0.000 2.326 1008 D HA 0.137 4.771 4.640 -0.010 0.000 0.248 1008 D C 0.101 176.415 176.300 0.023 0.000 1.001 1008 D CA -0.516 53.534 54.000 0.083 0.000 0.961 1008 D CB 1.079 41.916 40.800 0.062 0.000 1.183 1008 D HN 0.025 nan 8.370 nan 0.000 0.502 1009 R N -0.908 119.567 120.500 -0.041 0.000 2.801 1009 R HA 0.417 4.751 4.340 -0.010 0.000 0.273 1009 R C 0.850 176.983 176.300 -0.279 0.000 1.080 1009 R CA 0.115 56.120 56.100 -0.157 0.000 1.197 1009 R CB -0.084 30.121 30.300 -0.158 0.000 1.109 1009 R HN 0.497 nan 8.270 nan 0.000 0.535 1010 G N 0.458 108.939 108.800 -0.531 0.000 2.225 1010 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.267 1010 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.267 1010 G C -0.005 174.563 174.900 -0.554 0.000 1.024 1010 G CA 0.270 44.989 45.100 -0.634 0.000 0.784 1010 G HN 0.771 nan 8.290 nan 0.000 0.507 1011 F N -2.671 117.066 119.950 -0.356 0.000 3.023 1011 F HA -0.181 4.340 4.527 -0.010 0.000 0.297 1011 F C 0.817 176.292 175.800 -0.543 0.000 0.858 1011 F CA 1.083 58.549 58.000 -0.890 0.000 1.222 1011 F CB -2.169 36.317 39.000 -0.856 0.000 1.263 1011 F HN 0.531 nan 8.300 nan 0.000 0.565 1012 Q N 0.210 119.954 119.800 -0.093 0.000 2.306 1012 Q HA 0.788 5.122 4.340 -0.010 0.000 0.269 1012 Q C 0.898 177.017 176.000 0.198 0.000 1.053 1012 Q CA -0.207 55.638 55.803 0.069 0.000 0.879 1012 Q CB 2.177 30.931 28.738 0.025 0.000 1.344 1012 Q HN 0.592 nan 8.270 nan 0.000 0.464 1013 G N 0.991 109.908 108.800 0.195 0.000 2.725 1013 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.220 1013 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.220 1013 G C -0.557 174.499 174.900 0.259 0.000 1.357 1013 G CA -0.214 45.003 45.100 0.194 0.000 0.866 1013 G HN 0.657 nan 8.290 nan 0.000 0.548 1014 R N 0.883 121.502 120.500 0.199 0.000 2.537 1014 R HA 0.287 4.621 4.340 -0.010 0.000 0.281 1014 R C 0.817 177.243 176.300 0.210 0.000 0.988 1014 R CA 0.695 56.902 56.100 0.180 0.000 1.077 1014 R CB -0.054 30.334 30.300 0.147 0.000 0.932 1014 R HN 0.943 nan 8.270 nan 0.000 0.409 1015 H N 2.639 121.756 119.070 0.078 0.000 2.797 1015 H HA 0.326 4.877 4.556 -0.009 0.000 0.372 1015 H C -2.010 173.349 175.328 0.051 0.000 1.168 1015 H CA -0.858 55.121 56.048 -0.115 0.000 1.163 1015 H CB 1.699 31.240 29.762 -0.368 0.000 1.778 1015 H HN 0.643 nan 8.280 nan 0.000 0.551 1016 Y N 1.200 121.461 120.300 -0.065 0.000 2.361 1016 Y HA 0.237 4.781 4.550 -0.010 0.000 0.328 1016 Y C -1.029 174.872 175.900 0.000 0.000 1.044 1016 Y CA -0.826 57.283 58.100 0.016 0.000 1.085 1016 Y CB 1.786 40.403 38.460 0.263 0.000 1.194 1016 Y HN 0.888 nan 8.280 nan 0.000 0.438 1017 E N 5.511 125.415 120.200 -0.494 0.000 2.227 1017 E HA 0.518 4.862 4.350 -0.010 0.000 0.282 1017 E C -1.420 174.701 176.600 -0.799 0.000 1.015 1017 E CA -0.405 55.690 56.400 -0.508 0.000 0.823 1017 E CB 0.842 30.392 29.700 -0.249 0.000 1.081 1017 E HN 0.731 nan 8.360 nan 0.000 0.396 1018 C N 3.312 122.287 119.300 -0.541 0.000 2.609 1018 C HA 0.559 5.013 4.460 -0.010 0.000 0.313 1018 C C 0.420 175.397 174.990 -0.023 0.000 1.175 1018 C CA -0.142 58.680 59.018 -0.327 0.000 1.434 1018 C CB 0.917 28.520 27.740 -0.227 0.000 2.005 1018 C HN 0.801 nan 8.230 nan 0.000 0.471 1019 S N 1.967 117.793 115.700 0.210 0.000 2.937 1019 S HA 0.353 4.817 4.470 -0.010 0.000 0.252 1019 S C -0.002 174.843 174.600 0.407 0.000 1.022 1019 S CA 0.272 58.676 58.200 0.340 0.000 1.079 1019 S CB -0.173 63.123 63.200 0.161 0.000 1.035 1019 S HN 1.332 nan 8.310 nan 0.000 0.594 1020 T N -1.514 113.347 114.554 0.512 0.000 2.864 1020 T HA 0.573 4.917 4.350 -0.010 0.000 0.299 1020 T C -1.573 173.460 174.700 0.555 0.000 1.166 1020 T CA -0.679 61.640 62.100 0.365 0.000 1.007 1020 T CB 1.134 70.101 68.868 0.166 0.000 1.219 1020 T HN -0.090 nan 8.240 nan 0.000 0.506 1021 D N 1.381 121.987 120.400 0.344 0.000 2.506 1021 D HA 0.298 4.932 4.640 -0.010 0.000 0.234 1021 D C -0.474 176.088 176.300 0.437 0.000 1.143 1021 D CA 0.933 55.184 54.000 0.419 0.000 0.871 1021 D CB 0.097 41.037 40.800 0.233 0.000 1.190 1021 D HN 0.601 nan 8.370 nan 0.000 0.459 1022 H N -0.972 118.362 119.070 0.440 0.000 2.782 1022 H HA 0.223 4.773 4.556 -0.010 0.000 0.347 1022 H C 0.574 175.988 175.328 0.142 0.000 1.038 1022 H CA -0.555 55.671 56.048 0.297 0.000 1.255 1022 H CB 1.595 31.514 29.762 0.263 0.000 1.623 1022 H HN 0.176 nan 8.280 nan 0.000 0.525 1023 S N 1.661 117.412 115.700 0.085 0.000 2.527 1023 S HA 0.006 4.469 4.470 -0.010 0.000 0.222 1023 S C 0.622 175.056 174.600 -0.278 0.000 0.985 1023 S CA 0.127 58.085 58.200 -0.403 0.000 0.921 1023 S CB -0.015 63.055 63.200 -0.217 0.000 0.772 1023 S HN 0.524 nan 8.310 nan 0.000 0.529 1024 N N 0.209 118.867 118.700 -0.070 0.000 2.599 1024 N HA 0.346 5.079 4.740 -0.010 0.000 0.283 1024 N C -0.443 175.018 175.510 -0.080 0.000 1.160 1024 N CA -0.381 52.602 53.050 -0.112 0.000 0.869 1024 N CB 1.033 39.449 38.487 -0.118 0.000 1.448 1024 N HN 0.139 nan 8.380 nan 0.000 0.535 1025 L N 2.306 123.393 121.223 -0.227 0.000 2.607 1025 L HA 0.201 4.535 4.340 -0.010 0.000 0.228 1025 L C 1.755 178.194 176.870 -0.719 0.000 1.123 1025 L CA 0.220 54.807 54.840 -0.422 0.000 0.890 1025 L CB 0.120 41.784 42.059 -0.659 0.000 1.103 1025 L HN 0.535 nan 8.230 nan 0.000 0.468 1026 Q N 0.466 119.947 119.800 -0.531 0.000 2.181 1026 Q HA -0.178 4.156 4.340 -0.010 0.000 0.205 1026 Q C -0.545 175.119 176.000 -0.559 0.000 0.980 1026 Q CA 1.453 56.956 55.803 -0.500 0.000 0.862 1026 Q CB -0.918 27.633 28.738 -0.311 0.000 0.905 1026 Q HN 0.411 nan 8.270 nan 0.000 0.429 1027 P HA -0.165 nan 4.420 nan 0.000 0.221 1027 P C 0.073 176.835 177.300 -0.896 0.000 1.145 1027 P CA 1.273 63.879 63.100 -0.824 0.000 0.795 1027 P CB -0.005 31.025 31.700 -1.115 0.000 0.775 1028 Y N -2.070 117.931 120.300 -0.498 0.000 2.507 1028 Y HA 0.284 4.828 4.550 -0.010 0.000 0.263 1028 Y C 0.826 176.636 175.900 -0.150 0.000 1.093 1028 Y CA -0.627 57.200 58.100 -0.453 0.000 1.285 1028 Y CB 0.194 38.031 38.460 -1.039 0.000 1.115 1028 Y HN -0.138 nan 8.280 nan 0.000 0.533 1029 F N -3.050 116.832 119.950 -0.112 0.000 2.725 1029 F HA 0.450 4.972 4.527 -0.009 0.000 0.309 1029 F C 0.275 176.034 175.800 -0.069 0.000 1.132 1029 F CA -1.215 56.757 58.000 -0.048 0.000 0.957 1029 F CB 0.656 39.662 39.000 0.009 0.000 1.286 1029 F HN -0.261 nan 8.300 nan 0.000 0.440 1030 S N -0.130 115.674 115.700 0.172 0.000 2.512 1030 S HA 0.401 4.864 4.470 -0.010 0.000 0.216 1030 S C 0.149 174.843 174.600 0.156 0.000 1.006 1030 S CA 0.091 58.331 58.200 0.066 0.000 0.915 1030 S CB -0.063 63.156 63.200 0.032 0.000 0.824 1030 S HN 0.927 nan 8.310 nan 0.000 0.497 1031 R N -1.030 119.643 120.500 0.288 0.000 2.710 1031 R HA 0.761 5.095 4.340 -0.010 0.000 0.270 1031 R C -1.994 174.464 176.300 0.263 0.000 1.021 1031 R CA -0.889 55.355 56.100 0.240 0.000 0.889 1031 R CB 1.077 31.465 30.300 0.146 0.000 1.243 1031 R HN 0.117 nan 8.270 nan 0.000 0.464 1032 C N 2.069 121.496 119.300 0.211 0.000 2.478 1032 C HA 0.496 4.949 4.460 -0.010 0.000 0.334 1032 C C -0.402 174.791 174.990 0.338 0.000 1.106 1032 C CA -0.518 58.609 59.018 0.181 0.000 1.363 1032 C CB 0.453 28.281 27.740 0.146 0.000 1.941 1032 C HN 0.969 nan 8.230 nan 0.000 0.436 1033 N N 1.915 120.792 118.700 0.294 0.000 2.184 1033 N HA 0.128 4.862 4.740 -0.010 0.000 0.206 1033 N C -0.111 175.538 175.510 0.233 0.000 1.151 1033 N CA 0.351 53.566 53.050 0.275 0.000 0.878 1033 N CB 0.902 39.484 38.487 0.158 0.000 1.014 1033 N HN 0.855 nan 8.380 nan 0.000 0.512 1034 S N -0.896 115.012 115.700 0.347 0.000 2.565 1034 S HA 0.629 5.092 4.470 -0.010 0.000 0.269 1034 S C -0.990 173.904 174.600 0.491 0.000 1.153 1034 S CA -0.681 57.710 58.200 0.318 0.000 0.835 1034 S CB 2.537 65.580 63.200 -0.262 0.000 1.122 1034 S HN -0.204 nan 8.310 nan 0.000 0.462 1035 V N 1.127 121.358 119.914 0.528 0.000 2.888 1035 V HA 0.609 4.723 4.120 -0.010 0.000 0.309 1035 V C -0.846 175.503 176.094 0.426 0.000 1.114 1035 V CA -0.755 61.712 62.300 0.278 0.000 0.940 1035 V CB 2.245 33.892 31.823 -0.295 0.000 1.021 1035 V HN 0.938 nan 8.190 nan 0.000 0.426 1036 R N 2.446 123.070 120.500 0.207 0.000 2.360 1036 R HA 0.666 5.000 4.340 -0.010 0.000 0.318 1036 R C -1.282 174.946 176.300 -0.120 0.000 0.950 1036 R CA -0.579 55.549 56.100 0.047 0.000 0.837 1036 R CB 2.090 32.341 30.300 -0.082 0.000 1.165 1036 R HN 0.505 nan 8.270 nan 0.000 0.458 1037 V N 3.752 123.643 119.914 -0.039 0.000 2.334 1037 V HA 0.041 4.155 4.120 -0.010 0.000 0.267 1037 V C 0.370 176.459 176.094 -0.008 0.000 1.040 1037 V CA -0.175 62.075 62.300 -0.082 0.000 0.866 1037 V CB 1.110 32.947 31.823 0.023 0.000 1.019 1037 V HN 0.738 nan 8.190 nan 0.000 0.468 1038 D N 2.532 122.911 120.400 -0.035 0.000 2.117 1038 D HA -0.026 4.608 4.640 -0.010 0.000 0.198 1038 D C 0.946 177.281 176.300 0.058 0.000 0.982 1038 D CA 1.729 55.726 54.000 -0.005 0.000 0.828 1038 D CB 0.269 41.056 40.800 -0.023 0.000 0.967 1038 D HN 0.745 nan 8.370 nan 0.000 0.464 1039 S N -2.506 113.270 115.700 0.127 0.000 2.578 1039 S HA 0.606 5.070 4.470 -0.010 0.000 0.272 1039 S C -0.125 174.632 174.600 0.262 0.000 1.145 1039 S CA -0.533 57.760 58.200 0.155 0.000 0.835 1039 S CB 1.502 64.762 63.200 0.102 0.000 1.104 1039 S HN 0.533 nan 8.310 nan 0.000 0.458 1040 G N -0.357 108.534 108.800 0.152 0.000 2.707 1040 G HA2 0.041 3.994 3.960 -0.010 0.000 0.686 1040 G HA3 0.041 3.994 3.960 -0.010 0.000 0.686 1040 G C -0.403 174.526 174.900 0.048 0.000 1.315 1040 G CA -0.540 44.573 45.100 0.021 0.000 0.832 1040 G HN 1.600 nan 8.290 nan 0.000 0.573 1041 C N 0.079 119.307 119.300 -0.120 0.000 2.355 1041 C HA 0.839 5.293 4.460 -0.010 0.000 0.332 1041 C C -0.140 174.760 174.990 -0.150 0.000 1.255 1041 C CA -0.297 58.732 59.018 0.019 0.000 1.792 1041 C CB 0.208 28.057 27.740 0.181 0.000 2.300 1041 C HN 0.596 nan 8.230 nan 0.000 0.515 1042 W N 2.343 123.667 121.300 0.039 0.000 2.936 1042 W HA 0.661 5.314 4.660 -0.011 0.000 0.338 1042 W C -0.249 176.345 176.519 0.125 0.000 1.121 1042 W CA -0.775 56.606 57.345 0.061 0.000 1.209 1042 W CB 1.238 30.684 29.460 -0.023 0.000 1.420 1042 W HN 0.293 nan 8.180 nan 0.000 0.516 1043 M N 3.328 123.154 119.600 0.378 0.000 2.114 1043 M HA 0.485 4.959 4.480 -0.010 0.000 0.332 1043 M C -1.212 175.206 176.300 0.196 0.000 1.014 1043 M CA -0.276 55.148 55.300 0.207 0.000 0.956 1043 M CB 0.538 33.205 32.600 0.111 0.000 1.551 1043 M HN 0.248 nan 8.290 nan 0.000 0.427 1044 L N 4.865 126.122 121.223 0.056 0.000 2.343 1044 L HA 0.507 4.841 4.340 -0.010 0.000 0.275 1044 L C -1.293 175.522 176.870 -0.092 0.000 1.056 1044 L CA -0.845 54.078 54.840 0.139 0.000 0.804 1044 L CB 1.071 43.200 42.059 0.116 0.000 1.203 1044 L HN 0.583 nan 8.230 nan 0.000 0.440 1045 Y N 0.015 120.437 120.300 0.203 0.000 2.391 1045 Y HA 0.136 4.680 4.550 -0.010 0.000 0.341 1045 Y C 0.950 176.927 175.900 0.129 0.000 0.965 1045 Y CA -0.677 57.502 58.100 0.131 0.000 1.067 1045 Y CB 1.761 40.315 38.460 0.156 0.000 1.199 1045 Y HN 0.611 nan 8.280 nan 0.000 0.450 1046 E N 1.852 122.199 120.200 0.246 0.000 2.110 1046 E HA -0.150 4.194 4.350 -0.010 0.000 0.193 1046 E C -0.443 176.250 176.600 0.154 0.000 0.988 1046 E CA 1.239 57.780 56.400 0.235 0.000 0.804 1046 E CB 0.377 30.207 29.700 0.216 0.000 0.745 1046 E HN 0.775 nan 8.360 nan 0.000 0.458 1047 Q N 0.158 120.039 119.800 0.134 0.000 2.359 1047 Q HA 0.403 4.737 4.340 -0.010 0.000 0.275 1047 Q C -2.489 173.499 176.000 -0.020 0.000 1.082 1047 Q CA -2.467 53.367 55.803 0.052 0.000 0.849 1047 Q CB 1.819 30.590 28.738 0.054 0.000 1.377 1047 Q HN 0.034 nan 8.270 nan 0.000 0.452 1048 P HA -0.039 nan 4.420 nan 0.000 0.271 1048 P C -0.968 176.169 177.300 -0.271 0.000 1.233 1048 P CA 0.183 63.168 63.100 -0.192 0.000 0.789 1048 P CB 0.237 31.844 31.700 -0.156 0.000 0.951 1049 N N -0.705 117.692 118.700 -0.504 0.000 2.725 1049 N HA -0.221 4.513 4.740 -0.010 0.000 0.249 1049 N C -0.878 174.328 175.510 -0.507 0.000 1.103 1049 N CA 0.201 52.914 53.050 -0.563 0.000 0.707 1049 N CB -1.912 36.461 38.487 -0.189 0.000 1.043 1049 N HN 0.370 nan 8.380 nan 0.000 0.553 1050 F N -2.827 116.937 119.950 -0.310 0.000 3.071 1050 F HA -0.268 4.252 4.527 -0.011 0.000 0.295 1050 F C 1.033 176.616 175.800 -0.363 0.000 0.919 1050 F CA 1.022 58.509 58.000 -0.855 0.000 1.050 1050 F CB -2.757 35.739 39.000 -0.840 0.000 1.040 1050 F HN 0.284 nan 8.300 nan 0.000 0.692 1051 T N -2.374 112.192 114.554 0.020 0.000 2.883 1051 T HA 0.893 5.237 4.350 -0.010 0.000 0.284 1051 T C 0.724 175.570 174.700 0.244 0.000 1.041 1051 T CA -0.184 62.018 62.100 0.170 0.000 1.007 1051 T CB 2.036 70.956 68.868 0.087 0.000 1.220 1051 T HN 1.772 nan 8.240 nan 0.000 0.552 1052 G N -0.445 108.475 108.800 0.200 0.000 2.645 1052 G HA2 -0.203 3.750 3.960 -0.010 0.000 0.246 1052 G HA3 -0.203 3.750 3.960 -0.010 0.000 0.246 1052 G C 0.144 175.139 174.900 0.158 0.000 1.322 1052 G CA -0.494 44.708 45.100 0.170 0.000 0.898 1052 G HN 1.337 nan 8.290 nan 0.000 0.573 1053 C N 0.727 120.073 119.300 0.078 0.000 2.657 1053 C HA 0.510 4.964 4.460 -0.010 0.000 0.420 1053 C C 0.836 175.574 174.990 -0.420 0.000 1.323 1053 C CA 0.221 59.180 59.018 -0.098 0.000 1.894 1053 C CB -0.289 27.443 27.740 -0.013 0.000 2.681 1053 C HN 0.662 nan 8.230 nan 0.000 0.613 1054 Q N 0.991 120.448 119.800 -0.572 0.000 2.342 1054 Q HA 0.616 4.950 4.340 -0.010 0.000 0.267 1054 Q C -1.654 173.890 176.000 -0.759 0.000 1.038 1054 Q CA -0.363 55.032 55.803 -0.680 0.000 0.832 1054 Q CB 1.944 30.434 28.738 -0.413 0.000 1.323 1054 Q HN 0.766 nan 8.270 nan 0.000 0.448 1055 Y N 0.683 120.930 120.300 -0.089 0.000 2.386 1055 Y HA 0.395 4.939 4.550 -0.010 0.000 0.334 1055 Y C -0.963 174.967 175.900 0.049 0.000 1.002 1055 Y CA -1.109 57.009 58.100 0.031 0.000 1.068 1055 Y CB 1.359 39.892 38.460 0.122 0.000 1.203 1055 Y HN 0.577 nan 8.280 nan 0.000 0.443 1056 F N 4.713 124.730 119.950 0.112 0.000 2.411 1056 F HA 0.717 5.238 4.527 -0.010 0.000 0.350 1056 F C -1.645 174.219 175.800 0.107 0.000 1.114 1056 F CA -1.094 56.952 58.000 0.077 0.000 1.135 1056 F CB 0.442 39.474 39.000 0.053 0.000 1.120 1056 F HN 0.355 nan 8.300 nan 0.000 0.495 1057 L N 6.686 127.585 121.223 -0.540 0.000 2.381 1057 L HA 0.649 4.983 4.340 -0.010 0.000 0.268 1057 L C -0.436 176.124 176.870 -0.518 0.000 0.997 1057 L CA -0.603 53.912 54.840 -0.543 0.000 0.818 1057 L CB 2.269 43.987 42.059 -0.568 0.000 1.310 1057 L HN 0.720 nan 8.230 nan 0.000 0.416 1058 R N 0.643 121.009 120.500 -0.224 0.000 2.947 1058 R HA 0.645 4.979 4.340 -0.010 0.000 0.253 1058 R C -0.534 175.887 176.300 0.202 0.000 1.208 1058 R CA -1.187 54.903 56.100 -0.017 0.000 1.012 1058 R CB 0.836 31.077 30.300 -0.099 0.000 1.267 1058 R HN 0.391 nan 8.270 nan 0.000 0.473 1059 R N 0.093 120.717 120.500 0.207 0.000 2.500 1059 R HA 0.217 4.551 4.340 -0.010 0.000 0.281 1059 R C -0.235 176.145 176.300 0.134 0.000 0.953 1059 R CA 2.084 58.287 56.100 0.171 0.000 1.108 1059 R CB -0.222 30.168 30.300 0.150 0.000 0.901 1059 R HN 0.888 nan 8.270 nan 0.000 0.410 1060 G N 2.789 111.639 108.800 0.082 0.000 2.353 1060 G HA2 -0.072 3.882 3.960 -0.010 0.000 0.424 1060 G HA3 -0.072 3.882 3.960 -0.010 0.000 0.424 1060 G C -1.895 173.014 174.900 0.015 0.000 1.320 1060 G CA -0.780 44.308 45.100 -0.020 0.000 0.995 1060 G HN 0.592 nan 8.290 nan 0.000 0.580 1061 D N 0.106 120.453 120.400 -0.087 0.000 2.256 1061 D HA 0.504 5.138 4.640 -0.010 0.000 0.240 1061 D C -1.040 175.333 176.300 0.122 0.000 1.062 1061 D CA 0.131 54.175 54.000 0.074 0.000 0.832 1061 D CB 1.563 42.353 40.800 -0.016 0.000 1.135 1061 D HN 0.290 nan 8.370 nan 0.000 0.484 1062 Y N 1.456 122.000 120.300 0.406 0.000 2.686 1062 Y HA 0.244 4.789 4.550 -0.009 0.000 0.331 1062 Y C -1.704 174.283 175.900 0.145 0.000 0.996 1062 Y CA -2.127 56.160 58.100 0.311 0.000 1.293 1062 Y CB 1.613 40.351 38.460 0.464 0.000 1.092 1062 Y HN 0.234 nan 8.280 nan 0.000 0.524 1063 P HA -0.058 nan 4.420 nan 0.000 0.225 1063 P C -0.711 176.376 177.300 -0.354 0.000 1.148 1063 P CA 1.352 64.150 63.100 -0.504 0.000 0.779 1063 P CB 0.483 31.989 31.700 -0.324 0.000 0.780 1064 D N -3.495 116.760 120.400 -0.241 0.000 2.661 1064 D HA 0.148 4.782 4.640 -0.010 0.000 0.228 1064 D C 0.315 176.220 176.300 -0.659 0.000 1.183 1064 D CA -0.627 53.145 54.000 -0.380 0.000 0.844 1064 D CB 0.741 41.282 40.800 -0.432 0.000 1.555 1064 D HN -0.026 nan 8.370 nan 0.000 0.453 1065 Y N 0.236 119.997 120.300 -0.898 0.000 2.497 1065 Y HA -0.057 4.487 4.550 -0.010 0.000 0.292 1065 Y C 1.602 176.662 175.900 -1.400 0.000 1.137 1065 Y CA 0.884 57.829 58.100 -1.925 0.000 1.285 1065 Y CB -0.511 37.204 38.460 -1.241 0.000 0.991 1065 Y HN 0.287 nan 8.280 nan 0.000 0.556 1066 Q N 0.469 119.685 119.800 -0.974 0.000 2.291 1066 Q HA -0.132 4.202 4.340 -0.010 0.000 0.205 1066 Q C 2.013 177.778 176.000 -0.392 0.000 0.970 1066 Q CA 1.301 56.737 55.803 -0.611 0.000 0.876 1066 Q CB -0.197 28.231 28.738 -0.516 0.000 0.935 1066 Q HN 0.552 nan 8.270 nan 0.000 0.455 1067 Q N -1.005 118.596 119.800 -0.331 0.000 2.369 1067 Q HA -0.119 4.215 4.340 -0.010 0.000 0.206 1067 Q C 0.640 176.800 176.000 0.267 0.000 0.963 1067 Q CA 0.873 56.668 55.803 -0.013 0.000 0.894 1067 Q CB 0.068 28.852 28.738 0.077 0.000 0.965 1067 Q HN 0.697 nan 8.270 nan 0.000 0.475 1068 W N -1.543 119.808 121.300 0.085 0.000 2.926 1068 W HA 0.463 5.116 4.660 -0.011 0.000 0.419 1068 W C -0.003 176.456 176.519 -0.100 0.000 0.993 1068 W CA -0.692 56.658 57.345 0.007 0.000 2.025 1068 W CB -0.325 29.009 29.460 -0.210 0.000 1.152 1068 W HN -0.099 nan 8.180 nan 0.000 0.659 1069 M N 1.352 120.864 119.600 -0.147 0.000 2.461 1069 M HA -0.162 4.312 4.480 -0.010 0.000 0.203 1069 M C 0.867 176.797 176.300 -0.616 0.000 0.428 1069 M CA 1.368 56.508 55.300 -0.267 0.000 0.509 1069 M CB -1.975 30.605 32.600 -0.034 0.000 1.851 1069 M HN 0.422 nan 8.290 nan 0.000 0.834 1070 G N -0.446 107.886 108.800 -0.780 0.000 2.441 1070 G HA2 0.331 4.284 3.960 -0.010 0.000 0.243 1070 G HA3 0.331 4.284 3.960 -0.010 0.000 0.243 1070 G C 0.227 174.855 174.900 -0.453 0.000 1.281 1070 G CA -0.505 44.073 45.100 -0.869 0.000 0.854 1070 G HN 0.474 nan 8.290 nan 0.000 0.560 1071 F N 1.066 121.098 119.950 0.137 0.000 2.512 1071 F HA 0.180 4.701 4.527 -0.009 0.000 0.296 1071 F C 1.733 177.529 175.800 -0.007 0.000 1.110 1071 F CA 0.739 58.830 58.000 0.153 0.000 1.446 1071 F CB 0.194 39.317 39.000 0.204 0.000 1.092 1071 F HN 0.608 nan 8.300 nan 0.000 0.554 1072 S N -1.357 114.203 115.700 -0.235 0.000 2.669 1072 S HA 0.145 4.609 4.470 -0.010 0.000 0.266 1072 S C -0.678 173.255 174.600 -1.111 0.000 1.149 1072 S CA -0.477 57.346 58.200 -0.628 0.000 0.842 1072 S CB 0.885 63.987 63.200 -0.162 0.000 1.160 1072 S HN 0.071 nan 8.310 nan 0.000 0.487 1073 D N 0.326 120.250 120.400 -0.793 0.000 2.319 1073 D HA 0.215 4.848 4.640 -0.010 0.000 0.230 1073 D C -0.039 176.247 176.300 -0.023 0.000 1.094 1073 D CA -0.142 53.635 54.000 -0.373 0.000 0.856 1073 D CB -0.299 40.440 40.800 -0.101 0.000 0.915 1073 D HN 0.313 nan 8.370 nan 0.000 0.517 1074 S N -0.225 115.480 115.700 0.009 0.000 2.505 1074 S HA 0.405 4.869 4.470 -0.010 0.000 0.276 1074 S C -0.309 174.429 174.600 0.230 0.000 1.274 1074 S CA -0.558 57.717 58.200 0.125 0.000 1.053 1074 S CB 1.406 64.674 63.200 0.113 0.000 0.919 1074 S HN 0.125 nan 8.310 nan 0.000 0.490 1075 V N 5.379 125.428 119.914 0.224 0.000 2.567 1075 V HA 0.443 4.556 4.120 -0.010 0.000 0.298 1075 V C 0.283 176.434 176.094 0.096 0.000 1.047 1075 V CA -0.633 61.795 62.300 0.213 0.000 0.880 1075 V CB 1.704 33.639 31.823 0.188 0.000 1.009 1075 V HN 0.908 nan 8.190 nan 0.000 0.429 1076 R N 1.872 122.396 120.500 0.040 0.000 2.541 1076 R HA 0.333 4.667 4.340 -0.010 0.000 0.332 1076 R C 0.262 176.497 176.300 -0.109 0.000 0.951 1076 R CA 0.285 56.324 56.100 -0.102 0.000 1.136 1076 R CB 1.341 31.589 30.300 -0.087 0.000 1.449 1076 R HN 0.754 nan 8.270 nan 0.000 0.531 1077 S N -0.315 115.394 115.700 0.014 0.000 2.625 1077 S HA 0.688 5.152 4.470 -0.010 0.000 0.271 1077 S C -0.712 174.096 174.600 0.348 0.000 1.161 1077 S CA -0.869 57.345 58.200 0.023 0.000 0.820 1077 S CB 2.195 65.176 63.200 -0.365 0.000 1.137 1077 S HN 0.277 nan 8.310 nan 0.000 0.470 1078 C N -0.217 119.405 119.300 0.537 0.000 3.239 1078 C HA 0.859 5.313 4.460 -0.010 0.000 0.329 1078 C C -1.190 174.304 174.990 0.840 0.000 1.252 1078 C CA -0.780 58.687 59.018 0.748 0.000 1.323 1078 C CB 0.858 28.989 27.740 0.650 0.000 1.663 1078 C HN 1.110 nan 8.230 nan 0.000 0.487 1079 R N 1.171 122.119 120.500 0.747 0.000 2.534 1079 R HA 0.666 5.000 4.340 -0.010 0.000 0.301 1079 R C -1.218 175.226 176.300 0.240 0.000 0.961 1079 R CA -0.736 55.620 56.100 0.427 0.000 0.871 1079 R CB 1.973 32.430 30.300 0.262 0.000 1.170 1079 R HN 0.782 nan 8.270 nan 0.000 0.446 1080 L N 4.898 126.023 121.223 -0.163 0.000 2.313 1080 L HA 0.275 4.608 4.340 -0.010 0.000 0.282 1080 L C -0.545 176.055 176.870 -0.450 0.000 1.092 1080 L CA -0.084 54.279 54.840 -0.795 0.000 0.831 1080 L CB 0.493 41.972 42.059 -0.966 0.000 1.159 1080 L HN 0.439 nan 8.230 nan 0.000 0.442 1081 I N 7.804 128.122 120.570 -0.421 0.000 2.416 1081 I HA 0.279 4.443 4.170 -0.010 0.000 0.288 1081 I C -1.673 174.183 176.117 -0.436 0.000 1.051 1081 I CA -1.888 59.175 61.300 -0.396 0.000 1.375 1081 I CB 0.211 38.053 38.000 -0.265 0.000 1.407 1081 I HN 0.564 nan 8.210 nan 0.000 0.516 1082 P HA 0.139 nan 4.420 nan 0.000 0.277 1082 P C -0.549 176.604 177.300 -0.244 0.000 1.271 1082 P CA -0.337 62.571 63.100 -0.320 0.000 0.795 1082 P CB 0.567 32.106 31.700 -0.268 0.000 1.101 1083 H N -0.185 118.782 119.070 -0.171 0.000 2.848 1083 H HA 0.228 4.777 4.556 -0.010 0.000 0.341 1083 H C -0.536 174.752 175.328 -0.068 0.000 1.060 1083 H CA 0.462 56.447 56.048 -0.105 0.000 1.444 1083 H CB 0.088 29.808 29.762 -0.070 0.000 1.446 1083 H HN 0.140 nan 8.280 nan 0.000 0.583 1084 S N 3.482 118.762 115.700 -0.700 0.000 2.474 1084 S HA 0.134 4.598 4.470 -0.010 0.000 0.321 1084 S C 0.851 174.952 174.600 -0.831 0.000 1.080 1084 S CA -0.782 57.053 58.200 -0.607 0.000 1.106 1084 S CB 1.615 64.435 63.200 -0.632 0.000 0.984 1084 S HN 0.725 nan 8.310 nan 0.000 0.464 1085 S N 2.173 117.589 115.700 -0.473 0.000 2.489 1085 S HA 0.104 4.568 4.470 -0.010 0.000 0.228 1085 S C 0.856 175.362 174.600 -0.157 0.000 0.995 1085 S CA 0.435 58.520 58.200 -0.192 0.000 0.934 1085 S CB 0.020 63.222 63.200 0.005 0.000 0.771 1085 S HN 0.908 nan 8.310 nan 0.000 0.522 1086 S N -0.450 115.086 115.700 -0.273 0.000 2.611 1086 S HA 0.642 5.106 4.470 -0.010 0.000 0.268 1086 S C -1.666 172.690 174.600 -0.406 0.000 1.156 1086 S CA -1.018 57.074 58.200 -0.179 0.000 0.817 1086 S CB 1.362 64.525 63.200 -0.062 0.000 1.122 1086 S HN 0.281 nan 8.310 nan 0.000 0.466 1087 H N -0.235 118.792 119.070 -0.072 0.000 2.856 1087 H HA 0.823 5.372 4.556 -0.010 0.000 0.355 1087 H C -0.489 174.977 175.328 0.230 0.000 1.079 1087 H CA -0.433 55.597 56.048 -0.030 0.000 1.240 1087 H CB 1.773 31.265 29.762 -0.451 0.000 1.701 1087 H HN 0.756 nan 8.280 nan 0.000 0.527 1088 R N 3.235 124.042 120.500 0.511 0.000 2.522 1088 R HA 0.536 4.870 4.340 -0.010 0.000 0.273 1088 R C -1.984 174.420 176.300 0.173 0.000 1.133 1088 R CA -0.554 55.733 56.100 0.311 0.000 0.969 1088 R CB 1.653 32.021 30.300 0.113 0.000 1.235 1088 R HN 0.725 nan 8.270 nan 0.000 0.433 1089 I N 2.968 123.517 120.570 -0.035 0.000 2.686 1089 I HA 0.513 4.677 4.170 -0.010 0.000 0.295 1089 I C -1.090 174.913 176.117 -0.191 0.000 1.114 1089 I CA -1.005 60.126 61.300 -0.282 0.000 1.038 1089 I CB 2.068 39.554 38.000 -0.856 0.000 1.238 1089 I HN 0.634 nan 8.210 nan 0.000 0.420 1090 R N 7.012 127.444 120.500 -0.114 0.000 2.294 1090 R HA 0.627 4.961 4.340 -0.010 0.000 0.319 1090 R C -1.184 175.040 176.300 -0.126 0.000 0.984 1090 R CA -0.580 55.434 56.100 -0.143 0.000 0.861 1090 R CB 1.592 31.854 30.300 -0.063 0.000 1.104 1090 R HN 0.501 nan 8.270 nan 0.000 0.451 1091 I N 3.833 124.228 120.570 -0.291 0.000 2.362 1091 I HA 0.297 4.461 4.170 -0.010 0.000 0.289 1091 I C -0.821 175.190 176.117 -0.177 0.000 0.994 1091 I CA -0.715 60.436 61.300 -0.247 0.000 1.158 1091 I CB 0.906 38.759 38.000 -0.244 0.000 1.315 1091 I HN 0.429 nan 8.210 nan 0.000 0.451 1092 Y N 3.737 124.062 120.300 0.042 0.000 2.446 1092 Y HA 0.219 4.763 4.550 -0.010 0.000 0.338 1092 Y C 1.208 177.202 175.900 0.157 0.000 1.055 1092 Y CA -0.647 57.529 58.100 0.126 0.000 1.101 1092 Y CB 1.600 40.110 38.460 0.084 0.000 1.221 1092 Y HN 0.567 nan 8.280 nan 0.000 0.460 1093 E N 1.860 122.172 120.200 0.187 0.000 2.106 1093 E HA -0.047 4.297 4.350 -0.010 0.000 0.192 1093 E C -0.082 176.607 176.600 0.150 0.000 0.984 1093 E CA 0.908 57.359 56.400 0.085 0.000 0.806 1093 E CB 0.365 29.900 29.700 -0.276 0.000 0.750 1093 E HN 0.617 nan 8.360 nan 0.000 0.458 1094 R N 0.280 120.846 120.500 0.109 0.000 2.919 1094 R HA 0.324 4.657 4.340 -0.010 0.000 0.260 1094 R C -0.458 175.861 176.300 0.031 0.000 1.067 1094 R CA -0.806 55.320 56.100 0.044 0.000 1.003 1094 R CB 1.164 31.438 30.300 -0.044 0.000 1.192 1094 R HN 0.029 nan 8.270 nan 0.000 0.488 1095 E N 1.319 121.492 120.200 -0.045 0.000 2.422 1095 E HA -0.075 4.269 4.350 -0.010 0.000 0.260 1095 E C -0.621 175.829 176.600 -0.250 0.000 1.108 1095 E CA 0.304 56.647 56.400 -0.095 0.000 0.943 1095 E CB 0.222 29.855 29.700 -0.112 0.000 0.961 1095 E HN 0.468 nan 8.360 nan 0.000 0.443 1096 D N 0.970 121.087 120.400 -0.472 0.000 2.723 1096 D HA -0.243 4.391 4.640 -0.010 0.000 0.236 1096 D C -0.653 175.243 176.300 -0.672 0.000 1.138 1096 D CA 0.988 54.579 54.000 -0.682 0.000 0.676 1096 D CB -1.820 38.793 40.800 -0.312 0.000 1.069 1096 D HN 0.663 nan 8.370 nan 0.000 0.430 1097 Y N -3.056 117.014 120.300 -0.384 0.000 3.589 1097 Y HA -0.364 4.180 4.550 -0.010 0.000 0.218 1097 Y C 1.164 176.741 175.900 -0.538 0.000 1.234 1097 Y CA 0.801 58.306 58.100 -0.992 0.000 1.576 1097 Y CB -1.863 35.946 38.460 -1.086 0.000 1.487 1097 Y HN 0.248 nan 8.280 nan 0.000 0.616 1098 R N 0.236 120.648 120.500 -0.147 0.000 2.782 1098 R HA 0.708 5.042 4.340 -0.010 0.000 0.258 1098 R C 0.965 177.294 176.300 0.048 0.000 1.055 1098 R CA -0.292 55.793 56.100 -0.026 0.000 1.065 1098 R CB 1.569 31.833 30.300 -0.061 0.000 1.172 1098 R HN 0.368 nan 8.270 nan 0.000 0.510 1099 G N 0.827 109.631 108.800 0.007 0.000 2.632 1099 G HA2 -0.278 3.676 3.960 -0.010 0.000 0.224 1099 G HA3 -0.278 3.676 3.960 -0.010 0.000 0.224 1099 G C -0.781 174.054 174.900 -0.108 0.000 1.341 1099 G CA -0.631 44.434 45.100 -0.059 0.000 0.880 1099 G HN 0.542 nan 8.290 nan 0.000 0.566 1100 Q N -0.460 119.140 119.800 -0.334 0.000 2.432 1100 Q HA 0.468 4.802 4.340 -0.010 0.000 0.264 1100 Q C 0.602 176.215 176.000 -0.646 0.000 1.035 1100 Q CA 1.083 56.553 55.803 -0.555 0.000 0.908 1100 Q CB 0.716 28.884 28.738 -0.950 0.000 1.280 1100 Q HN 0.869 nan 8.270 nan 0.000 0.455 1101 M N -0.371 118.990 119.600 -0.400 0.000 2.550 1101 M HA 0.743 5.217 4.480 -0.010 0.000 0.292 1101 M C -1.791 174.503 176.300 -0.009 0.000 1.221 1101 M CA -0.938 54.203 55.300 -0.265 0.000 0.873 1101 M CB 1.790 34.121 32.600 -0.448 0.000 1.727 1101 M HN 0.322 nan 8.290 nan 0.000 0.459 1102 V N 0.614 120.521 119.914 -0.012 0.000 2.925 1102 V HA 0.685 4.799 4.120 -0.010 0.000 0.311 1102 V C -1.710 174.237 176.094 -0.246 0.000 1.104 1102 V CA -0.235 61.972 62.300 -0.154 0.000 0.954 1102 V CB 2.297 33.870 31.823 -0.416 0.000 1.022 1102 V HN 1.057 nan 8.190 nan 0.000 0.427 1103 E N 5.416 125.520 120.200 -0.160 0.000 2.165 1103 E HA 0.636 4.980 4.350 -0.010 0.000 0.266 1103 E C -1.017 175.549 176.600 -0.056 0.000 0.889 1103 E CA -0.638 55.692 56.400 -0.116 0.000 0.756 1103 E CB 1.579 31.240 29.700 -0.066 0.000 1.131 1103 E HN 0.747 nan 8.360 nan 0.000 0.411 1104 I N 0.963 121.512 120.570 -0.035 0.000 2.892 1104 I HA 0.570 4.734 4.170 -0.010 0.000 0.306 1104 I C 0.139 176.374 176.117 0.197 0.000 1.078 1104 I CA -0.753 60.597 61.300 0.082 0.000 1.032 1104 I CB 2.411 40.486 38.000 0.124 0.000 1.229 1104 I HN 0.446 nan 8.210 nan 0.000 0.435 1105 T N -1.451 113.241 114.554 0.230 0.000 3.231 1105 T HA 0.328 4.671 4.350 -0.010 0.000 0.292 1105 T C -0.284 174.546 174.700 0.217 0.000 1.001 1105 T CA -0.294 61.969 62.100 0.272 0.000 0.920 1105 T CB -0.641 68.323 68.868 0.160 0.000 1.140 1105 T HN 0.843 nan 8.240 nan 0.000 0.525 1106 D N -0.416 120.133 120.400 0.248 0.000 2.614 1106 D HA 0.404 5.038 4.640 -0.010 0.000 0.264 1106 D C -1.156 175.266 176.300 0.203 0.000 1.092 1106 D CA -0.673 53.403 54.000 0.127 0.000 1.071 1106 D CB 0.550 41.407 40.800 0.094 0.000 1.443 1106 D HN -0.065 nan 8.370 nan 0.000 0.528 1107 D N -0.796 119.658 120.400 0.090 0.000 2.344 1107 D HA 0.278 4.912 4.640 -0.010 0.000 0.244 1107 D C -0.498 175.920 176.300 0.197 0.000 1.134 1107 D CA -0.084 54.015 54.000 0.164 0.000 0.930 1107 D CB 1.324 42.171 40.800 0.078 0.000 1.175 1107 D HN 0.344 nan 8.370 nan 0.000 0.437 1108 C N 2.492 121.933 119.300 0.235 0.000 2.654 1108 C HA 0.271 4.725 4.460 -0.010 0.000 0.315 1108 C C -1.818 173.181 174.990 0.014 0.000 1.054 1108 C CA -1.577 57.500 59.018 0.099 0.000 1.419 1108 C CB 0.583 28.371 27.740 0.081 0.000 1.889 1108 C HN 0.427 nan 8.230 nan 0.000 0.447 1109 P HA 0.005 nan 4.420 nan 0.000 0.233 1109 P C -0.074 177.023 177.300 -0.339 0.000 1.167 1109 P CA 1.201 64.009 63.100 -0.487 0.000 0.770 1109 P CB 0.017 31.483 31.700 -0.391 0.000 0.837 1110 H N -0.143 118.757 119.070 -0.283 0.000 3.162 1110 H HA 0.249 4.798 4.556 -0.011 0.000 0.309 1110 H C 1.013 176.168 175.328 -0.289 0.000 1.156 1110 H CA -0.423 55.477 56.048 -0.247 0.000 1.586 1110 H CB 0.538 30.177 29.762 -0.205 0.000 1.740 1110 H HN -0.196 nan 8.280 nan 0.000 0.525 1111 L N 1.960 123.056 121.223 -0.212 0.000 2.017 1111 L HA -0.198 4.135 4.340 -0.010 0.000 0.208 1111 L C 2.742 179.568 176.870 -0.073 0.000 1.073 1111 L CA 1.458 56.078 54.840 -0.366 0.000 0.745 1111 L CB -0.152 41.382 42.059 -0.875 0.000 0.894 1111 L HN 0.533 nan 8.230 nan 0.000 0.432 1112 Q N 0.041 119.993 119.800 0.253 0.000 2.084 1112 Q HA -0.231 4.102 4.340 -0.010 0.000 0.202 1112 Q C 1.464 177.435 176.000 -0.048 0.000 0.978 1112 Q CA 1.831 57.842 55.803 0.346 0.000 0.844 1112 Q CB 0.080 29.067 28.738 0.416 0.000 0.898 1112 Q HN 0.465 nan 8.270 nan 0.000 0.426 1113 D N -0.486 119.844 120.400 -0.117 0.000 2.317 1113 D HA -0.078 4.556 4.640 -0.010 0.000 0.211 1113 D C 1.700 177.672 176.300 -0.547 0.000 0.966 1113 D CA 0.600 54.365 54.000 -0.391 0.000 0.876 1113 D CB -0.004 40.447 40.800 -0.582 0.000 0.927 1113 D HN 0.274 nan 8.370 nan 0.000 0.519 1114 R N -0.839 119.298 120.500 -0.605 0.000 2.156 1114 R HA 0.015 4.349 4.340 -0.010 0.000 0.207 1114 R C 0.924 176.808 176.300 -0.693 0.000 1.040 1114 R CA 0.811 56.465 56.100 -0.743 0.000 1.013 1114 R CB 0.194 29.781 30.300 -1.187 0.000 0.931 1114 R HN 0.014 nan 8.270 nan 0.000 0.465 1115 F N -1.283 118.476 119.950 -0.318 0.000 2.784 1115 F HA 0.277 4.798 4.527 -0.010 0.000 0.316 1115 F C 0.124 175.951 175.800 0.045 0.000 1.026 1115 F CA -0.427 57.500 58.000 -0.123 0.000 1.188 1115 F CB 0.049 38.879 39.000 -0.284 0.000 0.999 1115 F HN -0.013 nan 8.300 nan 0.000 0.605 1116 H N -0.276 119.010 119.070 0.360 0.000 2.655 1116 H HA -0.219 4.331 4.556 -0.010 0.000 0.313 1116 H C 1.403 176.909 175.328 0.296 0.000 1.141 1116 H CA 0.860 57.069 56.048 0.268 0.000 1.138 1116 H CB -2.154 27.722 29.762 0.191 0.000 1.446 1116 H HN 0.337 nan 8.280 nan 0.000 0.415 1117 F N 0.766 120.715 119.950 -0.002 0.000 2.026 1117 F HA -0.293 4.228 4.527 -0.010 0.000 0.296 1117 F C 2.330 178.054 175.800 -0.127 0.000 1.133 1117 F CA 1.873 59.778 58.000 -0.158 0.000 1.188 1117 F CB 0.084 38.769 39.000 -0.526 0.000 0.968 1117 F HN 0.514 nan 8.300 nan 0.000 0.476 1118 S N -3.262 112.443 115.700 0.008 0.000 3.589 1118 S HA -0.056 4.408 4.470 -0.010 0.000 0.139 1118 S C -0.764 173.823 174.600 -0.022 0.000 0.778 1118 S CA 0.023 58.227 58.200 0.008 0.000 1.116 1118 S CB -0.591 62.613 63.200 0.007 0.000 0.705 1118 S HN 0.340 nan 8.310 nan 0.000 0.672 1119 D N -0.367 119.944 120.400 -0.149 0.000 2.898 1119 D HA 0.420 5.054 4.640 -0.010 0.000 0.254 1119 D C -2.142 173.975 176.300 -0.304 0.000 1.107 1119 D CA -0.249 53.669 54.000 -0.136 0.000 0.729 1119 D CB 0.641 41.595 40.800 0.256 0.000 1.734 1119 D HN 0.166 nan 8.370 nan 0.000 0.452 1120 F N 1.509 121.521 119.950 0.103 0.000 2.308 1120 F HA 0.366 4.887 4.527 -0.010 0.000 0.370 1120 F C 1.203 176.930 175.800 -0.122 0.000 1.100 1120 F CA -0.285 57.726 58.000 0.019 0.000 1.108 1120 F CB 1.104 40.091 39.000 -0.020 0.000 1.293 1120 F HN 0.344 nan 8.300 nan 0.000 0.478 1121 H N -0.393 118.781 119.070 0.173 0.000 3.233 1121 H HA 0.273 4.823 4.556 -0.010 0.000 0.263 1121 H C -0.073 175.409 175.328 0.257 0.000 1.168 1121 H CA 0.088 56.295 56.048 0.264 0.000 1.159 1121 H CB 0.869 30.723 29.762 0.153 0.000 1.593 1121 H HN 0.474 nan 8.280 nan 0.000 0.580 1122 S N -0.698 115.064 115.700 0.103 0.000 2.570 1122 S HA 0.634 5.098 4.470 -0.010 0.000 0.270 1122 S C -1.329 173.221 174.600 -0.082 0.000 1.149 1122 S CA -0.916 57.396 58.200 0.188 0.000 0.837 1122 S CB 1.957 65.143 63.200 -0.024 0.000 1.124 1122 S HN 0.039 nan 8.310 nan 0.000 0.465 1123 F N 0.449 120.740 119.950 0.568 0.000 2.591 1123 F HA 0.483 5.004 4.527 -0.010 0.000 0.309 1123 F C -0.102 176.076 175.800 0.629 0.000 1.098 1123 F CA -0.603 57.669 58.000 0.454 0.000 0.937 1123 F CB 2.150 41.183 39.000 0.055 0.000 1.250 1123 F HN 0.898 nan 8.300 nan 0.000 0.447 1124 H N 2.688 122.061 119.070 0.505 0.000 2.685 1124 H HA 0.572 5.122 4.556 -0.010 0.000 0.307 1124 H C -1.518 173.906 175.328 0.159 0.000 1.017 1124 H CA -0.737 55.480 56.048 0.280 0.000 1.237 1124 H CB 1.264 31.093 29.762 0.111 0.000 1.409 1124 H HN 0.459 nan 8.280 nan 0.000 0.488 1125 V N 7.964 128.021 119.914 0.239 0.000 2.387 1125 V HA -0.018 4.096 4.120 -0.010 0.000 0.260 1125 V C 0.991 177.029 176.094 -0.094 0.000 1.054 1125 V CA 0.261 62.566 62.300 0.008 0.000 0.967 1125 V CB 0.683 32.557 31.823 0.085 0.000 1.036 1125 V HN 0.959 nan 8.190 nan 0.000 0.481 1126 M N 2.698 122.163 119.600 -0.226 0.000 2.447 1126 M HA 0.212 4.685 4.480 -0.010 0.000 0.266 1126 M C 0.344 176.604 176.300 -0.068 0.000 1.120 1126 M CA 1.198 56.357 55.300 -0.234 0.000 1.166 1126 M CB 0.394 32.819 32.600 -0.291 0.000 1.349 1126 M HN 0.588 nan 8.290 nan 0.000 0.463 1127 E N -0.288 119.918 120.200 0.009 0.000 2.292 1127 E HA 0.583 4.927 4.350 -0.010 0.000 0.272 1127 E C -0.346 176.267 176.600 0.021 0.000 0.881 1127 E CA -0.517 55.879 56.400 -0.006 0.000 0.754 1127 E CB 2.156 31.846 29.700 -0.017 0.000 1.201 1127 E HN 0.261 nan 8.360 nan 0.000 0.425 1128 G N 0.951 109.657 108.800 -0.157 0.000 2.728 1128 G HA2 -0.233 3.721 3.960 -0.010 0.000 0.294 1128 G HA3 -0.233 3.721 3.960 -0.010 0.000 0.294 1128 G C -1.523 173.239 174.900 -0.230 0.000 1.342 1128 G CA -0.844 44.082 45.100 -0.290 0.000 0.866 1128 G HN 0.338 nan 8.290 nan 0.000 0.534 1129 Y N -1.152 119.095 120.300 -0.089 0.000 2.393 1129 Y HA 0.732 5.276 4.550 -0.010 0.000 0.341 1129 Y C 0.088 175.950 175.900 -0.063 0.000 0.988 1129 Y CA -0.466 57.661 58.100 0.044 0.000 1.078 1129 Y CB 1.875 40.315 38.460 -0.033 0.000 1.203 1129 Y HN 0.708 nan 8.280 nan 0.000 0.453 1130 W N 1.038 122.328 121.300 -0.016 0.000 2.962 1130 W HA 0.766 5.420 4.660 -0.009 0.000 0.341 1130 W C -1.555 174.806 176.519 -0.264 0.000 1.155 1130 W CA -1.059 56.193 57.345 -0.154 0.000 1.165 1130 W CB 1.195 30.547 29.460 -0.179 0.000 1.435 1130 W HN 0.103 nan 8.180 nan 0.000 0.546 1131 V N 3.315 123.175 119.914 -0.091 0.000 2.417 1131 V HA 0.393 4.507 4.120 -0.010 0.000 0.291 1131 V C -0.703 175.234 176.094 -0.261 0.000 1.024 1131 V CA -1.021 61.104 62.300 -0.291 0.000 0.861 1131 V CB 1.074 32.574 31.823 -0.539 0.000 0.985 1131 V HN 0.396 nan 8.190 nan 0.000 0.436 1132 L N 6.240 127.245 121.223 -0.364 0.000 2.292 1132 L HA 0.605 4.939 4.340 -0.010 0.000 0.284 1132 L C -1.105 175.620 176.870 -0.241 0.000 1.065 1132 L CA 0.223 54.871 54.840 -0.320 0.000 0.806 1132 L CB 0.677 42.354 42.059 -0.637 0.000 1.175 1132 L HN 0.539 nan 8.230 nan 0.000 0.431 1133 Y N 2.609 122.910 120.300 0.001 0.000 2.468 1133 Y HA 0.282 4.825 4.550 -0.010 0.000 0.342 1133 Y C 1.174 177.126 175.900 0.087 0.000 1.021 1133 Y CA -0.548 57.587 58.100 0.058 0.000 1.079 1133 Y CB 1.498 40.013 38.460 0.091 0.000 1.226 1133 Y HN 0.752 nan 8.280 nan 0.000 0.460 1134 E N 1.548 121.921 120.200 0.287 0.000 2.110 1134 E HA -0.110 4.234 4.350 -0.010 0.000 0.193 1134 E C -0.152 176.535 176.600 0.145 0.000 0.988 1134 E CA 1.168 57.715 56.400 0.244 0.000 0.804 1134 E CB 0.254 30.091 29.700 0.228 0.000 0.745 1134 E HN 0.446 nan 8.360 nan 0.000 0.458 1135 M N 0.175 119.849 119.600 0.123 0.000 2.716 1135 M HA 0.435 4.908 4.480 -0.010 0.000 0.307 1135 M C -2.440 173.800 176.300 -0.099 0.000 1.223 1135 M CA -2.973 52.335 55.300 0.013 0.000 0.871 1135 M CB 1.248 33.869 32.600 0.034 0.000 1.739 1135 M HN -0.262 nan 8.290 nan 0.000 0.475 1136 P HA 0.083 nan 4.420 nan 0.000 0.270 1136 P C -0.270 176.828 177.300 -0.336 0.000 1.227 1136 P CA 0.254 63.127 63.100 -0.379 0.000 0.788 1136 P CB 0.259 31.660 31.700 -0.498 0.000 0.926 1137 N N -0.190 118.199 118.700 -0.519 0.000 2.727 1137 N HA -0.235 4.499 4.740 -0.010 0.000 0.249 1137 N C -0.689 174.492 175.510 -0.548 0.000 1.048 1137 N CA 0.855 53.535 53.050 -0.618 0.000 0.714 1137 N CB -1.935 36.393 38.487 -0.265 0.000 0.959 1137 N HN 0.640 nan 8.380 nan 0.000 0.544 1138 Y N -3.082 116.944 120.300 -0.457 0.000 3.234 1138 Y HA -0.311 4.232 4.550 -0.010 0.000 0.207 1138 Y C 0.823 176.402 175.900 -0.534 0.000 1.316 1138 Y CA 0.408 57.861 58.100 -1.077 0.000 1.309 1138 Y CB -1.131 36.778 38.460 -0.919 0.000 1.408 1138 Y HN 0.229 nan 8.280 nan 0.000 0.544 1139 R N 0.152 120.607 120.500 -0.075 0.000 2.912 1139 R HA 0.803 5.137 4.340 -0.010 0.000 0.262 1139 R C 0.815 177.274 176.300 0.265 0.000 1.057 1139 R CA -0.359 55.818 56.100 0.128 0.000 0.981 1139 R CB 1.597 31.936 30.300 0.066 0.000 1.201 1139 R HN 0.528 nan 8.270 nan 0.000 0.484 1140 G N 1.125 110.108 108.800 0.305 0.000 2.542 1140 G HA2 -0.270 3.683 3.960 -0.010 0.000 0.235 1140 G HA3 -0.270 3.683 3.960 -0.010 0.000 0.235 1140 G C -0.803 174.355 174.900 0.429 0.000 1.286 1140 G CA -0.500 44.821 45.100 0.369 0.000 0.904 1140 G HN 0.510 nan 8.290 nan 0.000 0.577 1141 R N 0.656 121.320 120.500 0.273 0.000 2.643 1141 R HA 0.365 4.699 4.340 -0.010 0.000 0.270 1141 R C 0.238 176.376 176.300 -0.269 0.000 1.061 1141 R CA 0.394 56.524 56.100 0.050 0.000 1.107 1141 R CB 0.272 30.508 30.300 -0.107 0.000 0.999 1141 R HN 0.614 nan 8.270 nan 0.000 0.460 1142 Q N 1.904 121.392 119.800 -0.519 0.000 2.365 1142 Q HA 0.407 4.741 4.340 -0.010 0.000 0.269 1142 Q C -1.467 174.041 176.000 -0.819 0.000 1.061 1142 Q CA -0.646 54.778 55.803 -0.632 0.000 0.816 1142 Q CB 2.283 30.815 28.738 -0.343 0.000 1.325 1142 Q HN 0.495 nan 8.270 nan 0.000 0.446 1143 Y N 0.748 120.918 120.300 -0.216 0.000 2.361 1143 Y HA 0.316 4.860 4.550 -0.010 0.000 0.328 1143 Y C -0.787 175.015 175.900 -0.164 0.000 1.044 1143 Y CA -1.043 57.004 58.100 -0.090 0.000 1.085 1143 Y CB 1.284 39.762 38.460 0.030 0.000 1.194 1143 Y HN 0.508 nan 8.280 nan 0.000 0.438 1144 L N 4.913 126.187 121.223 0.084 0.000 2.410 1144 L HA 0.380 4.714 4.340 -0.010 0.000 0.273 1144 L C -1.059 175.843 176.870 0.054 0.000 1.152 1144 L CA 0.150 55.029 54.840 0.066 0.000 0.855 1144 L CB 0.185 42.350 42.059 0.176 0.000 1.129 1144 L HN 0.578 nan 8.230 nan 0.000 0.463 1145 L N 6.680 127.875 121.223 -0.047 0.000 2.280 1145 L HA 0.544 4.878 4.340 -0.010 0.000 0.287 1145 L C 0.207 177.134 176.870 0.094 0.000 1.023 1145 L CA -0.570 54.183 54.840 -0.146 0.000 0.819 1145 L CB 0.973 42.751 42.059 -0.468 0.000 1.212 1145 L HN 0.673 nan 8.230 nan 0.000 0.420 1146 R N 2.833 123.463 120.500 0.217 0.000 2.596 1146 R HA 0.475 4.809 4.340 -0.010 0.000 0.267 1146 R C -2.430 173.863 176.300 -0.011 0.000 1.026 1146 R CA -2.000 54.099 56.100 -0.002 0.000 1.087 1146 R CB 0.558 30.964 30.300 0.176 0.000 1.132 1146 R HN 0.265 nan 8.270 nan 0.000 0.531 1147 P HA 0.026 nan 4.420 nan 0.000 0.262 1147 P C -0.194 177.139 177.300 0.055 0.000 1.182 1147 P CA 0.805 63.862 63.100 -0.072 0.000 0.761 1147 P CB 0.545 32.156 31.700 -0.147 0.000 0.795 1148 G N 2.369 111.254 108.800 0.141 0.000 2.340 1148 G HA2 0.049 4.003 3.960 -0.010 0.000 0.282 1148 G HA3 0.049 4.003 3.960 -0.010 0.000 0.282 1148 G C -1.784 173.217 174.900 0.167 0.000 1.312 1148 G CA -0.772 44.386 45.100 0.097 0.000 0.942 1148 G HN 0.431 nan 8.290 nan 0.000 0.495 1149 E N -0.472 119.690 120.200 -0.063 0.000 2.183 1149 E HA 0.573 4.917 4.350 -0.010 0.000 0.271 1149 E C -1.675 174.848 176.600 -0.127 0.000 0.919 1149 E CA -0.612 55.818 56.400 0.050 0.000 0.781 1149 E CB 2.179 31.877 29.700 -0.003 0.000 1.140 1149 E HN 0.406 nan 8.360 nan 0.000 0.402 1150 Y N 1.313 121.893 120.300 0.467 0.000 2.646 1150 Y HA 0.267 4.811 4.550 -0.010 0.000 0.334 1150 Y C 0.930 177.058 175.900 0.380 0.000 1.004 1150 Y CA -0.589 57.797 58.100 0.476 0.000 1.301 1150 Y CB 1.016 39.879 38.460 0.672 0.000 1.093 1150 Y HN 0.427 nan 8.280 nan 0.000 0.530 1151 R N 1.626 122.238 120.500 0.186 0.000 2.153 1151 R HA 0.149 4.483 4.340 -0.010 0.000 0.218 1151 R C 0.032 176.277 176.300 -0.092 0.000 1.072 1151 R CA 0.860 56.843 56.100 -0.196 0.000 0.990 1151 R CB 0.309 30.486 30.300 -0.205 0.000 0.889 1151 R HN 0.568 nan 8.270 nan 0.000 0.452 1152 R N -1.918 118.576 120.500 -0.011 0.000 2.728 1152 R HA 0.058 4.392 4.340 -0.010 0.000 0.274 1152 R C -0.033 175.868 176.300 -0.665 0.000 1.030 1152 R CA -0.733 55.263 56.100 -0.173 0.000 0.876 1152 R CB -0.009 30.154 30.300 -0.227 0.000 1.259 1152 R HN -0.041 nan 8.270 nan 0.000 0.468 1153 Y N -0.245 119.419 120.300 -1.060 0.000 2.465 1153 Y HA -0.096 4.448 4.550 -0.010 0.000 0.289 1153 Y C 1.332 176.398 175.900 -1.390 0.000 1.150 1153 Y CA 1.577 58.442 58.100 -2.058 0.000 1.293 1153 Y CB -0.923 36.834 38.460 -1.172 0.000 0.977 1153 Y HN 0.656 nan 8.280 nan 0.000 0.556 1154 H N -0.101 118.471 119.070 -0.830 0.000 2.462 1154 H HA -0.065 4.485 4.556 -0.010 0.000 0.292 1154 H C 1.310 176.492 175.328 -0.243 0.000 1.049 1154 H CA 1.355 57.142 56.048 -0.434 0.000 1.334 1154 H CB -0.126 29.414 29.762 -0.371 0.000 1.404 1154 H HN 0.354 nan 8.280 nan 0.000 0.544 1155 D N -0.012 120.321 120.400 -0.110 0.000 2.219 1155 D HA -0.118 4.516 4.640 -0.010 0.000 0.205 1155 D C 1.037 177.575 176.300 0.396 0.000 0.970 1155 D CA 0.873 54.952 54.000 0.131 0.000 0.851 1155 D CB -0.267 40.654 40.800 0.202 0.000 0.943 1155 D HN 0.741 nan 8.370 nan 0.000 0.488 1156 W N -0.730 120.734 121.300 0.272 0.000 3.102 1156 W HA 0.534 5.188 4.660 -0.010 0.000 0.401 1156 W C 0.963 177.535 176.519 0.089 0.000 1.070 1156 W CA -0.308 57.142 57.345 0.176 0.000 1.921 1156 W CB -0.390 29.011 29.460 -0.099 0.000 1.118 1156 W HN -0.018 nan 8.180 nan 0.000 0.647 1157 G N 0.529 109.394 108.800 0.108 0.000 2.147 1157 G HA2 -0.046 3.908 3.960 -0.010 0.000 0.244 1157 G HA3 -0.046 3.908 3.960 -0.010 0.000 0.244 1157 G C 0.369 175.346 174.900 0.128 0.000 1.005 1157 G CA -0.129 45.078 45.100 0.177 0.000 0.713 1157 G HN 0.909 nan 8.290 nan 0.000 0.515 1158 A N -1.130 121.574 122.820 -0.194 0.000 2.279 1158 A HA 0.854 5.168 4.320 -0.010 0.000 0.303 1158 A C 1.010 178.600 177.584 0.009 0.000 1.108 1158 A CA 0.384 52.313 52.037 -0.180 0.000 0.830 1158 A CB 0.975 19.650 19.000 -0.542 0.000 1.106 1158 A HN 0.680 nan 8.150 nan 0.000 0.493 1159 M N 0.643 120.252 119.600 0.016 0.000 2.441 1159 M HA 0.137 4.611 4.480 -0.010 0.000 0.244 1159 M C 0.217 176.416 176.300 -0.168 0.000 1.122 1159 M CA 0.601 55.931 55.300 0.051 0.000 1.041 1159 M CB -0.310 32.330 32.600 0.066 0.000 1.438 1159 M HN 0.954 nan 8.290 nan 0.000 0.484 1160 N N -2.070 116.236 118.700 -0.657 0.000 3.316 1160 N HA 0.573 5.307 4.740 -0.010 0.000 0.300 1160 N C -0.426 174.151 175.510 -1.556 0.000 1.567 1160 N CA -0.324 52.006 53.050 -1.199 0.000 0.821 1160 N CB 0.444 38.675 38.487 -0.426 0.000 1.748 1160 N HN -0.165 nan 8.380 nan 0.000 0.603 1161 A N -1.122 121.185 122.820 -0.855 0.000 2.430 1161 A HA 0.271 4.585 4.320 -0.010 0.000 0.243 1161 A C 0.539 178.114 177.584 -0.014 0.000 1.254 1161 A CA -0.248 51.618 52.037 -0.284 0.000 0.914 1161 A CB -0.556 18.494 19.000 0.083 0.000 0.998 1161 A HN 0.576 nan 8.150 nan 0.000 0.515 1162 R N 0.931 121.421 120.500 -0.017 0.000 2.421 1162 R HA 0.330 4.663 4.340 -0.010 0.000 0.305 1162 R C -0.572 175.826 176.300 0.164 0.000 1.039 1162 R CA 0.478 56.625 56.100 0.077 0.000 1.003 1162 R CB 0.155 30.493 30.300 0.063 0.000 0.959 1162 R HN 0.289 nan 8.270 nan 0.000 0.427 1163 V N 1.543 121.551 119.914 0.157 0.000 3.007 1163 V HA 0.844 4.957 4.120 -0.010 0.000 0.311 1163 V C 0.156 176.296 176.094 0.078 0.000 1.120 1163 V CA -0.070 62.316 62.300 0.143 0.000 0.980 1163 V CB 1.910 33.817 31.823 0.140 0.000 1.033 1163 V HN 0.766 nan 8.190 nan 0.000 0.429 1164 G N 1.007 109.814 108.800 0.012 0.000 2.453 1164 G HA2 0.568 4.522 3.960 -0.010 0.000 0.184 1164 G HA3 0.568 4.522 3.960 -0.010 0.000 0.184 1164 G C 0.185 174.966 174.900 -0.199 0.000 1.342 1164 G CA 0.684 45.716 45.100 -0.114 0.000 0.771 1164 G HN 1.521 nan 8.290 nan 0.000 0.956 1165 S N -0.949 114.705 115.700 -0.076 0.000 2.615 1165 S HA 0.782 5.246 4.470 -0.010 0.000 0.269 1165 S C -1.680 173.020 174.600 0.165 0.000 1.161 1165 S CA -0.733 57.432 58.200 -0.060 0.000 0.817 1165 S CB 2.103 65.151 63.200 -0.254 0.000 1.131 1165 S HN 0.272 nan 8.310 nan 0.000 0.467 1166 L N 0.936 122.317 121.223 0.262 0.000 2.505 1166 L HA 0.641 4.975 4.340 -0.010 0.000 0.266 1166 L C -0.800 176.323 176.870 0.423 0.000 0.954 1166 L CA -0.411 54.602 54.840 0.288 0.000 0.852 1166 L CB 2.105 44.216 42.059 0.088 0.000 1.282 1166 L HN 0.848 nan 8.230 nan 0.000 0.403 1167 R N 3.729 124.425 120.500 0.327 0.000 2.561 1167 R HA 0.549 4.883 4.340 -0.010 0.000 0.297 1167 R C -0.880 175.315 176.300 -0.174 0.000 0.969 1167 R CA -0.805 55.284 56.100 -0.018 0.000 0.879 1167 R CB 1.836 31.934 30.300 -0.338 0.000 1.178 1167 R HN 0.637 nan 8.270 nan 0.000 0.445 1168 R N 3.363 123.507 120.500 -0.594 0.000 2.537 1168 R HA 0.173 4.507 4.340 -0.010 0.000 0.280 1168 R C 0.015 175.862 176.300 -0.754 0.000 1.058 1168 R CA 0.102 55.504 56.100 -1.163 0.000 1.057 1168 R CB 0.533 29.825 30.300 -1.680 0.000 0.973 1168 R HN 0.485 nan 8.270 nan 0.000 0.438 1169 I N 5.422 125.649 120.570 -0.573 0.000 2.347 1169 I HA 0.106 4.269 4.170 -0.010 0.000 0.294 1169 I C 0.322 176.332 176.117 -0.178 0.000 1.090 1169 I CA 0.382 61.453 61.300 -0.382 0.000 1.314 1169 I CB 0.178 38.004 38.000 -0.289 0.000 1.423 1169 I HN 0.365 nan 8.210 nan 0.000 0.503 1170 M N 4.205 123.695 119.600 -0.185 0.000 2.644 1170 M HA 0.499 4.973 4.480 -0.010 0.000 0.304 1170 M C -1.028 175.252 176.300 -0.033 0.000 1.215 1170 M CA -1.049 54.206 55.300 -0.076 0.000 0.871 1170 M CB 1.723 34.263 32.600 -0.101 0.000 1.740 1170 M HN 0.272 nan 8.290 nan 0.000 0.464 1171 D N 0.698 121.143 120.400 0.074 0.000 2.360 1171 D HA 0.358 4.992 4.640 -0.010 0.000 0.242 1171 D C -1.351 175.056 176.300 0.179 0.000 1.184 1171 D CA -0.011 54.069 54.000 0.134 0.000 0.930 1171 D CB 0.741 41.661 40.800 0.200 0.000 1.161 1171 D HN 0.445 nan 8.370 nan 0.000 0.447 1172 F N 1.430 121.444 119.950 0.106 0.000 2.359 1172 F HA 0.235 4.758 4.527 -0.008 0.000 0.369 1172 F C -0.511 175.292 175.800 0.004 0.000 1.084 1172 F CA -1.187 56.802 58.000 -0.019 0.000 1.096 1172 F CB 0.439 39.419 39.000 -0.033 0.000 1.335 1172 F HN 0.365 nan 8.300 nan 0.000 0.457 1173 Y N 0.000 120.433 120.300 0.222 0.000 2.660 1173 Y HA 0.000 4.543 4.550 -0.012 0.000 0.201 1173 Y CA 0.000 58.157 58.100 0.095 0.000 1.940 1173 Y CB 0.000 38.505 38.460 0.075 0.000 1.050 1173 Y HN 0.000 nan 8.280 nan 0.000 0.758