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 1zir_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 -0.009 0.000 0.244 1001 G C 0.000 175.114 174.900 0.356 0.000 0.946 1001 G CA 0.000 45.187 45.100 0.145 0.000 0.502 1002 K N 0.929 121.581 120.400 0.421 0.000 2.553 1002 K HA 0.685 4.999 4.320 -0.009 0.000 0.250 1002 K C -1.796 174.763 176.600 -0.069 0.000 0.953 1002 K CA -0.795 55.598 56.287 0.176 0.000 0.800 1002 K CB 2.188 34.714 32.500 0.042 0.000 1.243 1002 K HN 0.589 nan 8.250 nan 0.000 0.435 1003 I N 2.218 122.498 120.570 -0.483 0.000 2.769 1003 I HA 0.455 4.620 4.170 -0.009 0.000 0.298 1003 I C -1.433 174.165 176.117 -0.865 0.000 1.128 1003 I CA -0.424 60.333 61.300 -0.905 0.000 1.031 1003 I CB 2.651 39.554 38.000 -1.829 0.000 1.235 1003 I HN 0.601 nan 8.210 nan 0.000 0.423 1004 T N 6.564 120.653 114.554 -0.774 0.000 2.841 1004 T HA 0.532 4.876 4.350 -0.009 0.000 0.285 1004 T C -0.900 173.362 174.700 -0.730 0.000 0.991 1004 T CA -0.184 61.522 62.100 -0.656 0.000 0.966 1004 T CB 0.692 69.315 68.868 -0.408 0.000 0.962 1004 T HN 0.218 nan 8.240 nan 0.000 0.438 1005 F N 2.309 121.975 119.950 -0.473 0.000 2.421 1005 F HA 0.615 5.137 4.527 -0.008 0.000 0.337 1005 F C -0.302 175.144 175.800 -0.590 0.000 1.105 1005 F CA -0.936 56.747 58.000 -0.530 0.000 1.049 1005 F CB 0.993 39.438 39.000 -0.925 0.000 1.139 1005 F HN 0.471 nan 8.300 nan 0.000 0.479 1006 Y N 0.783 121.066 120.300 -0.027 0.000 2.409 1006 Y HA 0.268 4.813 4.550 -0.009 0.000 0.343 1006 Y C 0.998 176.902 175.900 0.006 0.000 0.973 1006 Y CA -0.975 57.148 58.100 0.038 0.000 1.064 1006 Y CB 1.529 40.046 38.460 0.095 0.000 1.207 1006 Y HN 0.636 nan 8.280 nan 0.000 0.452 1007 E N 0.842 121.151 120.200 0.181 0.000 2.150 1007 E HA -0.095 4.249 4.350 -0.009 0.000 0.193 1007 E C -0.484 176.205 176.600 0.148 0.000 0.985 1007 E CA 0.986 57.477 56.400 0.152 0.000 0.814 1007 E CB 0.282 30.078 29.700 0.160 0.000 0.752 1007 E HN 0.624 nan 8.360 nan 0.000 0.466 1008 D N -0.052 120.435 120.400 0.146 0.000 2.340 1008 D HA 0.158 4.792 4.640 -0.009 0.000 0.243 1008 D C 0.008 176.315 176.300 0.011 0.000 0.988 1008 D CA -0.550 53.496 54.000 0.077 0.000 0.959 1008 D CB 1.137 41.973 40.800 0.060 0.000 1.226 1008 D HN -0.008 nan 8.370 nan 0.000 0.509 1009 R N -0.923 119.544 120.500 -0.055 0.000 2.801 1009 R HA 0.466 4.800 4.340 -0.009 0.000 0.273 1009 R C 1.021 177.143 176.300 -0.297 0.000 1.080 1009 R CA 0.043 56.035 56.100 -0.181 0.000 1.197 1009 R CB -0.321 29.872 30.300 -0.178 0.000 1.109 1009 R HN 0.508 nan 8.270 nan 0.000 0.535 1010 G N -0.371 108.103 108.800 -0.543 0.000 2.225 1010 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.267 1010 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.267 1010 G C -0.068 174.501 174.900 -0.551 0.000 1.024 1010 G CA 0.249 44.991 45.100 -0.597 0.000 0.784 1010 G HN 0.808 nan 8.290 nan 0.000 0.507 1011 F N -2.634 117.101 119.950 -0.357 0.000 3.058 1011 F HA -0.177 4.345 4.527 -0.009 0.000 0.295 1011 F C 0.752 176.269 175.800 -0.472 0.000 0.875 1011 F CA 1.109 58.586 58.000 -0.872 0.000 1.150 1011 F CB -2.112 36.365 39.000 -0.871 0.000 1.175 1011 F HN 0.468 nan 8.300 nan 0.000 0.599 1012 Q N 0.353 120.119 119.800 -0.058 0.000 2.297 1012 Q HA 0.820 5.154 4.340 -0.009 0.000 0.269 1012 Q C 0.845 176.974 176.000 0.215 0.000 1.051 1012 Q CA -0.068 55.793 55.803 0.097 0.000 0.869 1012 Q CB 1.961 30.722 28.738 0.038 0.000 1.346 1012 Q HN 0.668 nan 8.270 nan 0.000 0.457 1013 G N 0.860 109.782 108.800 0.202 0.000 2.728 1013 G HA2 -0.245 3.709 3.960 -0.009 0.000 0.294 1013 G HA3 -0.245 3.709 3.960 -0.009 0.000 0.294 1013 G C -0.590 174.457 174.900 0.246 0.000 1.342 1013 G CA -0.297 44.919 45.100 0.193 0.000 0.866 1013 G HN 0.673 nan 8.290 nan 0.000 0.534 1014 R N 0.821 121.432 120.500 0.185 0.000 2.537 1014 R HA 0.268 4.603 4.340 -0.009 0.000 0.281 1014 R C 0.812 177.219 176.300 0.179 0.000 0.988 1014 R CA 0.768 56.964 56.100 0.161 0.000 1.077 1014 R CB -0.049 30.332 30.300 0.136 0.000 0.932 1014 R HN 0.956 nan 8.270 nan 0.000 0.409 1015 H N 2.651 121.749 119.070 0.047 0.000 2.797 1015 H HA 0.310 4.861 4.556 -0.008 0.000 0.372 1015 H C -2.006 173.344 175.328 0.038 0.000 1.168 1015 H CA -0.869 55.086 56.048 -0.155 0.000 1.163 1015 H CB 1.640 31.114 29.762 -0.480 0.000 1.778 1015 H HN 0.639 nan 8.280 nan 0.000 0.551 1016 Y N 1.313 121.571 120.300 -0.071 0.000 2.354 1016 Y HA 0.239 4.784 4.550 -0.009 0.000 0.330 1016 Y C -0.892 175.010 175.900 0.004 0.000 1.011 1016 Y CA -0.884 57.227 58.100 0.018 0.000 1.099 1016 Y CB 1.743 40.365 38.460 0.271 0.000 1.179 1016 Y HN 0.884 nan 8.280 nan 0.000 0.442 1017 E N 5.574 125.479 120.200 -0.492 0.000 2.227 1017 E HA 0.506 4.850 4.350 -0.009 0.000 0.282 1017 E C -1.438 174.673 176.600 -0.814 0.000 1.015 1017 E CA -0.413 55.678 56.400 -0.515 0.000 0.823 1017 E CB 0.819 30.371 29.700 -0.246 0.000 1.081 1017 E HN 0.731 nan 8.360 nan 0.000 0.396 1018 C N 3.415 122.371 119.300 -0.574 0.000 2.547 1018 C HA 0.555 5.009 4.460 -0.009 0.000 0.313 1018 C C 0.513 175.477 174.990 -0.043 0.000 1.191 1018 C CA -0.125 58.681 59.018 -0.353 0.000 1.474 1018 C CB 0.917 28.497 27.740 -0.267 0.000 2.081 1018 C HN 0.822 nan 8.230 nan 0.000 0.476 1019 S N 1.933 117.752 115.700 0.197 0.000 2.900 1019 S HA 0.340 4.805 4.470 -0.009 0.000 0.253 1019 S C 0.019 174.859 174.600 0.400 0.000 1.029 1019 S CA 0.246 58.646 58.200 0.334 0.000 1.096 1019 S CB -0.150 63.143 63.200 0.154 0.000 1.067 1019 S HN 1.253 nan 8.310 nan 0.000 0.610 1020 T N -1.412 113.446 114.554 0.507 0.000 2.864 1020 T HA 0.572 4.916 4.350 -0.009 0.000 0.299 1020 T C -1.603 173.426 174.700 0.548 0.000 1.166 1020 T CA -0.711 61.609 62.100 0.367 0.000 1.007 1020 T CB 1.096 70.080 68.868 0.194 0.000 1.219 1020 T HN -0.092 nan 8.240 nan 0.000 0.506 1021 D N 1.304 121.910 120.400 0.344 0.000 2.506 1021 D HA 0.299 4.933 4.640 -0.009 0.000 0.234 1021 D C -0.475 176.096 176.300 0.451 0.000 1.143 1021 D CA 0.885 55.139 54.000 0.422 0.000 0.871 1021 D CB 0.108 41.051 40.800 0.239 0.000 1.190 1021 D HN 0.597 nan 8.370 nan 0.000 0.459 1022 H N -0.960 118.364 119.070 0.423 0.000 2.840 1022 H HA 0.215 4.765 4.556 -0.009 0.000 0.340 1022 H C 0.628 176.045 175.328 0.147 0.000 1.004 1022 H CA -0.555 55.665 56.048 0.287 0.000 1.288 1022 H CB 1.575 31.483 29.762 0.242 0.000 1.607 1022 H HN 0.173 nan 8.280 nan 0.000 0.522 1023 S N 1.718 117.473 115.700 0.092 0.000 2.522 1023 S HA -0.025 4.439 4.470 -0.009 0.000 0.227 1023 S C 0.663 175.103 174.600 -0.268 0.000 0.986 1023 S CA 0.264 58.227 58.200 -0.395 0.000 0.929 1023 S CB -0.024 63.043 63.200 -0.221 0.000 0.769 1023 S HN 0.531 nan 8.310 nan 0.000 0.529 1024 N N 0.063 118.726 118.700 -0.061 0.000 2.599 1024 N HA 0.347 5.081 4.740 -0.009 0.000 0.283 1024 N C -0.431 175.053 175.510 -0.044 0.000 1.160 1024 N CA -0.397 52.594 53.050 -0.099 0.000 0.869 1024 N CB 1.073 39.494 38.487 -0.110 0.000 1.448 1024 N HN 0.129 nan 8.380 nan 0.000 0.535 1025 L N 2.366 123.473 121.223 -0.193 0.000 2.607 1025 L HA 0.195 4.529 4.340 -0.009 0.000 0.228 1025 L C 1.761 178.238 176.870 -0.655 0.000 1.123 1025 L CA 0.226 54.845 54.840 -0.368 0.000 0.890 1025 L CB 0.105 41.778 42.059 -0.643 0.000 1.103 1025 L HN 0.551 nan 8.230 nan 0.000 0.468 1026 Q N 0.471 119.979 119.800 -0.486 0.000 2.181 1026 Q HA -0.187 4.148 4.340 -0.009 0.000 0.205 1026 Q C -0.559 175.130 176.000 -0.518 0.000 0.980 1026 Q CA 1.480 57.003 55.803 -0.467 0.000 0.862 1026 Q CB -0.937 27.625 28.738 -0.293 0.000 0.905 1026 Q HN 0.415 nan 8.270 nan 0.000 0.429 1027 P HA -0.161 nan 4.420 nan 0.000 0.223 1027 P C 0.070 176.850 177.300 -0.868 0.000 1.144 1027 P CA 1.288 63.915 63.100 -0.790 0.000 0.783 1027 P CB 0.008 31.062 31.700 -1.076 0.000 0.771 1028 Y N -2.208 117.796 120.300 -0.494 0.000 2.498 1028 Y HA 0.287 4.831 4.550 -0.009 0.000 0.259 1028 Y C 0.863 176.665 175.900 -0.165 0.000 1.086 1028 Y CA -0.604 57.216 58.100 -0.467 0.000 1.287 1028 Y CB 0.267 38.097 38.460 -1.050 0.000 1.146 1028 Y HN -0.147 nan 8.280 nan 0.000 0.523 1029 F N -2.993 116.901 119.950 -0.092 0.000 2.719 1029 F HA 0.471 4.993 4.527 -0.009 0.000 0.309 1029 F C 0.319 176.082 175.800 -0.063 0.000 1.138 1029 F CA -1.207 56.768 58.000 -0.042 0.000 0.943 1029 F CB 0.729 39.736 39.000 0.012 0.000 1.304 1029 F HN -0.259 nan 8.300 nan 0.000 0.445 1030 S N -0.242 115.558 115.700 0.167 0.000 2.512 1030 S HA 0.400 4.864 4.470 -0.009 0.000 0.216 1030 S C 0.134 174.826 174.600 0.153 0.000 1.006 1030 S CA 0.053 58.291 58.200 0.063 0.000 0.915 1030 S CB -0.105 63.116 63.200 0.034 0.000 0.824 1030 S HN 0.923 nan 8.310 nan 0.000 0.497 1031 R N -1.013 119.666 120.500 0.299 0.000 2.734 1031 R HA 0.749 5.083 4.340 -0.009 0.000 0.271 1031 R C -2.004 174.466 176.300 0.283 0.000 1.021 1031 R CA -0.896 55.356 56.100 0.253 0.000 0.893 1031 R CB 1.036 31.431 30.300 0.158 0.000 1.244 1031 R HN 0.126 nan 8.270 nan 0.000 0.464 1032 C N 2.026 121.461 119.300 0.225 0.000 2.478 1032 C HA 0.500 4.954 4.460 -0.009 0.000 0.334 1032 C C -0.423 174.770 174.990 0.338 0.000 1.106 1032 C CA -0.522 58.602 59.018 0.176 0.000 1.363 1032 C CB 0.468 28.280 27.740 0.120 0.000 1.941 1032 C HN 0.967 nan 8.230 nan 0.000 0.436 1033 N N 2.101 120.972 118.700 0.286 0.000 2.184 1033 N HA 0.129 4.863 4.740 -0.009 0.000 0.206 1033 N C -0.139 175.503 175.510 0.219 0.000 1.151 1033 N CA 0.351 53.563 53.050 0.271 0.000 0.878 1033 N CB 0.881 39.459 38.487 0.151 0.000 1.014 1033 N HN 0.870 nan 8.380 nan 0.000 0.512 1034 S N -0.969 114.925 115.700 0.323 0.000 2.565 1034 S HA 0.607 5.071 4.470 -0.009 0.000 0.269 1034 S C -1.046 173.817 174.600 0.439 0.000 1.153 1034 S CA -0.682 57.679 58.200 0.268 0.000 0.835 1034 S CB 2.486 65.478 63.200 -0.346 0.000 1.122 1034 S HN -0.204 nan 8.310 nan 0.000 0.462 1035 V N 1.275 121.478 119.914 0.481 0.000 2.808 1035 V HA 0.599 4.713 4.120 -0.009 0.000 0.308 1035 V C -0.878 175.464 176.094 0.413 0.000 1.099 1035 V CA -0.734 61.722 62.300 0.260 0.000 0.920 1035 V CB 2.222 33.871 31.823 -0.290 0.000 1.014 1035 V HN 0.931 nan 8.190 nan 0.000 0.425 1036 R N 2.702 123.344 120.500 0.237 0.000 2.310 1036 R HA 0.605 4.939 4.340 -0.009 0.000 0.324 1036 R C -1.232 175.007 176.300 -0.103 0.000 0.955 1036 R CA -0.619 55.523 56.100 0.070 0.000 0.830 1036 R CB 2.079 32.348 30.300 -0.053 0.000 1.154 1036 R HN 0.487 nan 8.270 nan 0.000 0.458 1037 V N 4.017 123.912 119.914 -0.032 0.000 2.353 1037 V HA 0.009 4.124 4.120 -0.009 0.000 0.264 1037 V C 0.896 176.984 176.094 -0.010 0.000 1.049 1037 V CA -0.024 62.225 62.300 -0.085 0.000 0.896 1037 V CB 0.980 32.817 31.823 0.024 0.000 1.025 1037 V HN 0.769 nan 8.190 nan 0.000 0.475 1038 D N 2.599 122.977 120.400 -0.038 0.000 2.149 1038 D HA -0.006 4.628 4.640 -0.009 0.000 0.201 1038 D C 0.831 177.164 176.300 0.055 0.000 0.972 1038 D CA 1.349 55.346 54.000 -0.005 0.000 0.835 1038 D CB 0.668 41.452 40.800 -0.026 0.000 0.966 1038 D HN 0.699 nan 8.370 nan 0.000 0.476 1039 S N -1.838 113.934 115.700 0.119 0.000 2.547 1039 S HA 0.562 5.027 4.470 -0.009 0.000 0.270 1039 S C -0.086 174.658 174.600 0.241 0.000 1.150 1039 S CA -0.251 58.034 58.200 0.142 0.000 0.850 1039 S CB 2.441 65.695 63.200 0.091 0.000 1.118 1039 S HN 0.385 nan 8.310 nan 0.000 0.461 1040 G N -0.267 108.607 108.800 0.122 0.000 2.756 1040 G HA2 0.025 3.979 3.960 -0.009 0.000 0.678 1040 G HA3 0.025 3.979 3.960 -0.009 0.000 0.678 1040 G C -0.452 174.438 174.900 -0.017 0.000 1.349 1040 G CA -0.534 44.551 45.100 -0.024 0.000 0.847 1040 G HN 1.580 nan 8.290 nan 0.000 0.548 1041 C N -0.169 119.011 119.300 -0.200 0.000 2.351 1041 C HA 0.836 5.290 4.460 -0.009 0.000 0.326 1041 C C -0.225 174.610 174.990 -0.257 0.000 1.272 1041 C CA -0.339 58.626 59.018 -0.089 0.000 1.650 1041 C CB 0.376 28.186 27.740 0.116 0.000 2.257 1041 C HN 0.601 nan 8.230 nan 0.000 0.505 1042 W N 2.442 123.704 121.300 -0.062 0.000 2.915 1042 W HA 0.649 5.303 4.660 -0.010 0.000 0.337 1042 W C -0.240 176.316 176.519 0.061 0.000 1.102 1042 W CA -0.725 56.618 57.345 -0.005 0.000 1.224 1042 W CB 1.340 30.748 29.460 -0.085 0.000 1.416 1042 W HN 0.316 nan 8.180 nan 0.000 0.503 1043 M N 3.692 123.500 119.600 0.347 0.000 2.101 1043 M HA 0.475 4.950 4.480 -0.009 0.000 0.340 1043 M C -1.110 175.285 176.300 0.159 0.000 1.057 1043 M CA -0.215 55.199 55.300 0.190 0.000 0.984 1043 M CB 0.443 33.112 32.600 0.115 0.000 1.560 1043 M HN 0.255 nan 8.290 nan 0.000 0.435 1044 L N 4.778 126.016 121.223 0.025 0.000 2.379 1044 L HA 0.479 4.813 4.340 -0.009 0.000 0.269 1044 L C -1.235 175.539 176.870 -0.161 0.000 1.084 1044 L CA -0.794 54.107 54.840 0.102 0.000 0.802 1044 L CB 0.934 43.044 42.059 0.084 0.000 1.175 1044 L HN 0.579 nan 8.230 nan 0.000 0.448 1045 Y N -0.219 120.193 120.300 0.187 0.000 2.425 1045 Y HA 0.127 4.671 4.550 -0.009 0.000 0.344 1045 Y C 0.930 176.903 175.900 0.121 0.000 0.969 1045 Y CA -0.662 57.509 58.100 0.118 0.000 1.052 1045 Y CB 1.756 40.302 38.460 0.144 0.000 1.215 1045 Y HN 0.612 nan 8.280 nan 0.000 0.451 1046 E N 1.756 122.099 120.200 0.240 0.000 2.118 1046 E HA -0.166 4.178 4.350 -0.009 0.000 0.195 1046 E C -0.419 176.273 176.600 0.153 0.000 0.992 1046 E CA 1.317 57.856 56.400 0.231 0.000 0.804 1046 E CB 0.364 30.193 29.700 0.216 0.000 0.741 1046 E HN 0.771 nan 8.360 nan 0.000 0.458 1047 Q N 0.028 119.910 119.800 0.137 0.000 2.359 1047 Q HA 0.400 4.735 4.340 -0.009 0.000 0.275 1047 Q C -2.497 173.490 176.000 -0.021 0.000 1.082 1047 Q CA -2.445 53.390 55.803 0.053 0.000 0.849 1047 Q CB 1.950 30.721 28.738 0.056 0.000 1.377 1047 Q HN 0.048 nan 8.270 nan 0.000 0.452 1048 P HA 0.005 nan 4.420 nan 0.000 0.272 1048 P C -1.026 176.109 177.300 -0.275 0.000 1.240 1048 P CA 0.100 63.083 63.100 -0.194 0.000 0.791 1048 P CB 0.256 31.862 31.700 -0.156 0.000 0.978 1049 N N -0.780 117.605 118.700 -0.525 0.000 2.725 1049 N HA -0.221 4.514 4.740 -0.009 0.000 0.249 1049 N C -0.895 174.334 175.510 -0.468 0.000 1.103 1049 N CA 0.242 52.952 53.050 -0.566 0.000 0.707 1049 N CB -2.016 36.361 38.487 -0.182 0.000 1.043 1049 N HN 0.366 nan 8.380 nan 0.000 0.553 1050 F N -2.735 117.039 119.950 -0.294 0.000 3.040 1050 F HA -0.264 4.257 4.527 -0.010 0.000 0.298 1050 F C 0.926 176.502 175.800 -0.372 0.000 0.948 1050 F CA 0.989 58.500 58.000 -0.815 0.000 1.022 1050 F CB -2.716 35.794 39.000 -0.817 0.000 1.023 1050 F HN 0.286 nan 8.300 nan 0.000 0.742 1051 T N -2.223 112.341 114.554 0.016 0.000 2.888 1051 T HA 0.903 5.248 4.350 -0.009 0.000 0.288 1051 T C 0.562 175.404 174.700 0.237 0.000 1.063 1051 T CA -0.207 61.988 62.100 0.158 0.000 1.010 1051 T CB 2.174 71.091 68.868 0.081 0.000 1.214 1051 T HN 1.821 nan 8.240 nan 0.000 0.533 1052 G N -0.450 108.471 108.800 0.202 0.000 2.642 1052 G HA2 -0.167 3.787 3.960 -0.009 0.000 0.231 1052 G HA3 -0.167 3.787 3.960 -0.009 0.000 0.231 1052 G C 0.062 175.062 174.900 0.167 0.000 1.338 1052 G CA -0.547 44.659 45.100 0.176 0.000 0.883 1052 G HN 1.328 nan 8.290 nan 0.000 0.570 1053 C N 0.677 120.031 119.300 0.090 0.000 2.679 1053 C HA 0.541 4.996 4.460 -0.009 0.000 0.417 1053 C C 0.814 175.540 174.990 -0.439 0.000 1.302 1053 C CA 0.138 59.100 59.018 -0.092 0.000 1.973 1053 C CB -0.093 27.641 27.740 -0.010 0.000 2.715 1053 C HN 0.677 nan 8.230 nan 0.000 0.628 1054 Q N 0.803 120.231 119.800 -0.620 0.000 2.342 1054 Q HA 0.632 4.966 4.340 -0.009 0.000 0.267 1054 Q C -1.701 173.801 176.000 -0.830 0.000 1.038 1054 Q CA -0.380 54.986 55.803 -0.728 0.000 0.832 1054 Q CB 1.981 30.458 28.738 -0.435 0.000 1.323 1054 Q HN 0.765 nan 8.270 nan 0.000 0.448 1055 Y N 0.556 120.767 120.300 -0.148 0.000 2.433 1055 Y HA 0.400 4.944 4.550 -0.009 0.000 0.337 1055 Y C -1.038 174.872 175.900 0.016 0.000 1.026 1055 Y CA -1.067 57.022 58.100 -0.018 0.000 1.037 1055 Y CB 1.400 39.899 38.460 0.065 0.000 1.245 1055 Y HN 0.578 nan 8.280 nan 0.000 0.443 1056 F N 4.649 124.658 119.950 0.097 0.000 2.411 1056 F HA 0.721 5.242 4.527 -0.009 0.000 0.350 1056 F C -1.625 174.233 175.800 0.098 0.000 1.114 1056 F CA -1.078 56.962 58.000 0.067 0.000 1.135 1056 F CB 0.444 39.478 39.000 0.056 0.000 1.120 1056 F HN 0.343 nan 8.300 nan 0.000 0.495 1057 L N 6.562 127.426 121.223 -0.599 0.000 2.370 1057 L HA 0.659 4.994 4.340 -0.009 0.000 0.266 1057 L C -0.435 176.094 176.870 -0.567 0.000 1.002 1057 L CA -0.647 53.857 54.840 -0.560 0.000 0.818 1057 L CB 2.270 43.963 42.059 -0.610 0.000 1.325 1057 L HN 0.719 nan 8.230 nan 0.000 0.418 1058 R N 0.478 120.849 120.500 -0.216 0.000 2.947 1058 R HA 0.632 4.966 4.340 -0.009 0.000 0.253 1058 R C -0.554 175.853 176.300 0.177 0.000 1.208 1058 R CA -1.144 54.916 56.100 -0.068 0.000 1.012 1058 R CB 0.920 31.112 30.300 -0.179 0.000 1.267 1058 R HN 0.415 nan 8.270 nan 0.000 0.473 1059 R N 0.266 120.871 120.500 0.175 0.000 2.523 1059 R HA 0.250 4.585 4.340 -0.009 0.000 0.281 1059 R C -0.368 176.022 176.300 0.150 0.000 0.969 1059 R CA 1.980 58.179 56.100 0.166 0.000 1.093 1059 R CB -0.182 30.207 30.300 0.148 0.000 0.917 1059 R HN 0.873 nan 8.270 nan 0.000 0.408 1060 G N 2.870 111.730 108.800 0.100 0.000 2.361 1060 G HA2 -0.059 3.895 3.960 -0.009 0.000 0.331 1060 G HA3 -0.059 3.895 3.960 -0.009 0.000 0.331 1060 G C -1.912 173.000 174.900 0.020 0.000 1.324 1060 G CA -0.858 44.240 45.100 -0.004 0.000 0.984 1060 G HN 0.558 nan 8.290 nan 0.000 0.586 1061 D N -0.056 120.287 120.400 -0.095 0.000 2.168 1061 D HA 0.575 5.209 4.640 -0.009 0.000 0.246 1061 D C -0.962 175.381 176.300 0.072 0.000 1.050 1061 D CA 0.256 54.288 54.000 0.053 0.000 0.857 1061 D CB 1.301 42.063 40.800 -0.063 0.000 1.169 1061 D HN 0.298 nan 8.370 nan 0.000 0.453 1062 Y N 1.583 122.114 120.300 0.385 0.000 2.646 1062 Y HA 0.253 4.798 4.550 -0.008 0.000 0.334 1062 Y C -1.671 174.321 175.900 0.153 0.000 1.004 1062 Y CA -2.053 56.231 58.100 0.306 0.000 1.301 1062 Y CB 1.801 40.539 38.460 0.462 0.000 1.093 1062 Y HN 0.212 nan 8.280 nan 0.000 0.530 1063 P HA 0.017 nan 4.420 nan 0.000 0.233 1063 P C -0.753 176.329 177.300 -0.363 0.000 1.167 1063 P CA 1.032 63.845 63.100 -0.478 0.000 0.770 1063 P CB 0.600 32.126 31.700 -0.290 0.000 0.837 1064 D N -2.986 117.267 120.400 -0.246 0.000 2.661 1064 D HA 0.136 4.770 4.640 -0.009 0.000 0.228 1064 D C 0.334 176.236 176.300 -0.662 0.000 1.210 1064 D CA -0.605 53.164 54.000 -0.383 0.000 0.826 1064 D CB 0.670 41.211 40.800 -0.431 0.000 1.542 1064 D HN -0.095 nan 8.370 nan 0.000 0.447 1065 Y N 0.258 120.027 120.300 -0.885 0.000 2.403 1065 Y HA -0.064 4.480 4.550 -0.009 0.000 0.291 1065 Y C 1.595 176.654 175.900 -1.401 0.000 1.143 1065 Y CA 0.981 57.941 58.100 -1.899 0.000 1.257 1065 Y CB -0.573 37.182 38.460 -1.176 0.000 0.984 1065 Y HN 0.285 nan 8.280 nan 0.000 0.550 1066 Q N 0.523 119.778 119.800 -0.908 0.000 2.291 1066 Q HA -0.132 4.202 4.340 -0.009 0.000 0.205 1066 Q C 2.002 177.796 176.000 -0.345 0.000 0.970 1066 Q CA 1.333 56.818 55.803 -0.531 0.000 0.876 1066 Q CB -0.229 28.245 28.738 -0.440 0.000 0.935 1066 Q HN 0.574 nan 8.270 nan 0.000 0.455 1067 Q N -0.976 118.641 119.800 -0.305 0.000 2.369 1067 Q HA -0.117 4.217 4.340 -0.009 0.000 0.206 1067 Q C 0.572 176.734 176.000 0.269 0.000 0.963 1067 Q CA 0.876 56.682 55.803 0.005 0.000 0.894 1067 Q CB 0.081 28.871 28.738 0.086 0.000 0.965 1067 Q HN 0.705 nan 8.270 nan 0.000 0.475 1068 W N -1.538 119.830 121.300 0.113 0.000 2.926 1068 W HA 0.467 5.120 4.660 -0.011 0.000 0.419 1068 W C -0.000 176.481 176.519 -0.064 0.000 0.993 1068 W CA -0.714 56.654 57.345 0.038 0.000 2.025 1068 W CB -0.374 28.976 29.460 -0.183 0.000 1.152 1068 W HN -0.099 nan 8.180 nan 0.000 0.659 1069 M N 1.324 120.874 119.600 -0.083 0.000 2.461 1069 M HA -0.168 4.306 4.480 -0.009 0.000 0.203 1069 M C 0.917 176.941 176.300 -0.459 0.000 0.428 1069 M CA 1.375 56.575 55.300 -0.167 0.000 0.509 1069 M CB -1.959 30.652 32.600 0.019 0.000 1.851 1069 M HN 0.429 nan 8.290 nan 0.000 0.834 1070 G N -0.429 107.966 108.800 -0.675 0.000 2.432 1070 G HA2 0.299 4.253 3.960 -0.009 0.000 0.239 1070 G HA3 0.299 4.253 3.960 -0.009 0.000 0.239 1070 G C 0.168 174.862 174.900 -0.344 0.000 1.291 1070 G CA -0.471 44.143 45.100 -0.810 0.000 0.863 1070 G HN 0.538 nan 8.290 nan 0.000 0.560 1071 F N 0.849 120.877 119.950 0.130 0.000 2.776 1071 F HA 0.217 4.739 4.527 -0.009 0.000 0.300 1071 F C 1.593 177.359 175.800 -0.057 0.000 1.116 1071 F CA 0.394 58.469 58.000 0.126 0.000 1.375 1071 F CB 0.384 39.504 39.000 0.200 0.000 1.109 1071 F HN 0.622 nan 8.300 nan 0.000 0.585 1072 S N -1.428 114.095 115.700 -0.296 0.000 2.669 1072 S HA 0.076 4.540 4.470 -0.009 0.000 0.266 1072 S C -0.751 173.172 174.600 -1.127 0.000 1.149 1072 S CA -0.587 57.222 58.200 -0.652 0.000 0.842 1072 S CB 0.773 63.877 63.200 -0.160 0.000 1.160 1072 S HN 0.061 nan 8.310 nan 0.000 0.487 1073 D N 0.422 120.369 120.400 -0.754 0.000 2.325 1073 D HA 0.220 4.854 4.640 -0.009 0.000 0.234 1073 D C -0.055 176.246 176.300 0.000 0.000 1.122 1073 D CA -0.145 53.673 54.000 -0.304 0.000 0.850 1073 D CB -0.350 40.437 40.800 -0.021 0.000 0.921 1073 D HN 0.332 nan 8.370 nan 0.000 0.513 1074 S N -0.252 115.459 115.700 0.019 0.000 2.499 1074 S HA 0.421 4.886 4.470 -0.009 0.000 0.275 1074 S C -0.301 174.431 174.600 0.221 0.000 1.257 1074 S CA -0.616 57.659 58.200 0.126 0.000 1.050 1074 S CB 1.518 64.785 63.200 0.112 0.000 0.937 1074 S HN 0.125 nan 8.310 nan 0.000 0.490 1075 V N 5.322 125.366 119.914 0.217 0.000 2.488 1075 V HA 0.433 4.548 4.120 -0.009 0.000 0.293 1075 V C 0.310 176.455 176.094 0.084 0.000 1.027 1075 V CA -0.616 61.803 62.300 0.198 0.000 0.862 1075 V CB 1.604 33.526 31.823 0.165 0.000 1.008 1075 V HN 0.900 nan 8.190 nan 0.000 0.428 1076 R N 1.904 122.424 120.500 0.033 0.000 2.531 1076 R HA 0.342 4.677 4.340 -0.009 0.000 0.316 1076 R C 0.275 176.513 176.300 -0.104 0.000 0.955 1076 R CA 0.279 56.319 56.100 -0.100 0.000 1.120 1076 R CB 1.306 31.557 30.300 -0.082 0.000 1.361 1076 R HN 0.755 nan 8.270 nan 0.000 0.534 1077 S N -0.352 115.357 115.700 0.015 0.000 2.625 1077 S HA 0.670 5.134 4.470 -0.009 0.000 0.271 1077 S C -0.758 174.054 174.600 0.352 0.000 1.161 1077 S CA -0.901 57.312 58.200 0.022 0.000 0.820 1077 S CB 2.151 65.125 63.200 -0.377 0.000 1.137 1077 S HN 0.271 nan 8.310 nan 0.000 0.470 1078 C N -0.223 119.405 119.300 0.548 0.000 3.171 1078 C HA 0.855 5.309 4.460 -0.009 0.000 0.336 1078 C C -1.133 174.347 174.990 0.817 0.000 1.198 1078 C CA -0.804 58.659 59.018 0.742 0.000 1.319 1078 C CB 0.823 28.948 27.740 0.643 0.000 1.682 1078 C HN 1.106 nan 8.230 nan 0.000 0.497 1079 R N 1.190 122.124 120.500 0.723 0.000 2.494 1079 R HA 0.671 5.006 4.340 -0.009 0.000 0.305 1079 R C -1.146 175.282 176.300 0.214 0.000 0.959 1079 R CA -0.743 55.598 56.100 0.401 0.000 0.864 1079 R CB 1.950 32.395 30.300 0.241 0.000 1.159 1079 R HN 0.773 nan 8.270 nan 0.000 0.446 1080 L N 4.852 125.974 121.223 -0.169 0.000 2.315 1080 L HA 0.267 4.601 4.340 -0.009 0.000 0.283 1080 L C -0.572 176.027 176.870 -0.451 0.000 1.089 1080 L CA -0.080 54.292 54.840 -0.780 0.000 0.833 1080 L CB 0.471 41.957 42.059 -0.954 0.000 1.170 1080 L HN 0.442 nan 8.230 nan 0.000 0.442 1081 I N 7.850 128.161 120.570 -0.431 0.000 2.416 1081 I HA 0.282 4.446 4.170 -0.009 0.000 0.288 1081 I C -1.684 174.170 176.117 -0.438 0.000 1.051 1081 I CA -1.911 59.151 61.300 -0.396 0.000 1.375 1081 I CB 0.274 38.124 38.000 -0.249 0.000 1.407 1081 I HN 0.556 nan 8.210 nan 0.000 0.516 1082 P HA 0.125 nan 4.420 nan 0.000 0.276 1082 P C -0.552 176.590 177.300 -0.262 0.000 1.261 1082 P CA -0.307 62.592 63.100 -0.335 0.000 0.800 1082 P CB 0.570 32.098 31.700 -0.287 0.000 1.066 1083 H N -0.017 118.947 119.070 -0.177 0.000 2.848 1083 H HA 0.250 4.801 4.556 -0.010 0.000 0.341 1083 H C -0.628 174.657 175.328 -0.072 0.000 1.060 1083 H CA 0.387 56.371 56.048 -0.107 0.000 1.444 1083 H CB 0.094 29.813 29.762 -0.072 0.000 1.446 1083 H HN 0.160 nan 8.280 nan 0.000 0.583 1084 S N 3.401 118.652 115.700 -0.749 0.000 2.498 1084 S HA 0.169 4.633 4.470 -0.009 0.000 0.317 1084 S C 0.639 174.748 174.600 -0.818 0.000 1.090 1084 S CA -0.816 57.001 58.200 -0.638 0.000 1.089 1084 S CB 1.758 64.571 63.200 -0.646 0.000 0.997 1084 S HN 0.726 nan 8.310 nan 0.000 0.470 1085 S N 1.970 117.388 115.700 -0.469 0.000 2.496 1085 S HA 0.107 4.572 4.470 -0.009 0.000 0.224 1085 S C 0.875 175.403 174.600 -0.119 0.000 0.996 1085 S CA 0.162 58.263 58.200 -0.166 0.000 0.927 1085 S CB 0.036 63.263 63.200 0.045 0.000 0.774 1085 S HN 0.884 nan 8.310 nan 0.000 0.524 1086 S N 0.290 115.857 115.700 -0.222 0.000 2.579 1086 S HA 0.707 5.171 4.470 -0.009 0.000 0.272 1086 S C -1.549 172.853 174.600 -0.331 0.000 1.141 1086 S CA -0.945 57.178 58.200 -0.129 0.000 0.843 1086 S CB 1.536 64.707 63.200 -0.048 0.000 1.122 1086 S HN 0.277 nan 8.310 nan 0.000 0.468 1087 H N 0.055 119.094 119.070 -0.051 0.000 2.759 1087 H HA 0.795 5.346 4.556 -0.010 0.000 0.354 1087 H C -0.477 175.008 175.328 0.262 0.000 1.074 1087 H CA -0.459 55.592 56.048 0.006 0.000 1.226 1087 H CB 1.750 31.257 29.762 -0.424 0.000 1.648 1087 H HN 0.749 nan 8.280 nan 0.000 0.529 1088 R N 3.200 124.017 120.500 0.529 0.000 2.515 1088 R HA 0.552 4.886 4.340 -0.009 0.000 0.278 1088 R C -1.936 174.451 176.300 0.146 0.000 1.107 1088 R CA -0.574 55.711 56.100 0.307 0.000 0.945 1088 R CB 1.642 32.005 30.300 0.105 0.000 1.219 1088 R HN 0.725 nan 8.270 nan 0.000 0.434 1089 I N 3.025 123.552 120.570 -0.071 0.000 2.686 1089 I HA 0.501 4.665 4.170 -0.009 0.000 0.295 1089 I C -1.053 174.904 176.117 -0.266 0.000 1.114 1089 I CA -0.980 60.112 61.300 -0.347 0.000 1.038 1089 I CB 2.036 39.478 38.000 -0.930 0.000 1.238 1089 I HN 0.626 nan 8.210 nan 0.000 0.420 1090 R N 7.071 127.430 120.500 -0.234 0.000 2.294 1090 R HA 0.634 4.968 4.340 -0.009 0.000 0.319 1090 R C -1.196 174.915 176.300 -0.314 0.000 0.984 1090 R CA -0.569 55.348 56.100 -0.305 0.000 0.861 1090 R CB 1.566 31.699 30.300 -0.279 0.000 1.104 1090 R HN 0.499 nan 8.270 nan 0.000 0.451 1091 I N 3.637 123.937 120.570 -0.451 0.000 2.378 1091 I HA 0.310 4.474 4.170 -0.009 0.000 0.291 1091 I C -0.851 175.046 176.117 -0.366 0.000 0.992 1091 I CA -0.728 60.343 61.300 -0.381 0.000 1.154 1091 I CB 1.044 38.846 38.000 -0.329 0.000 1.315 1091 I HN 0.437 nan 8.210 nan 0.000 0.448 1092 Y N 3.642 123.873 120.300 -0.115 0.000 2.429 1092 Y HA 0.221 4.765 4.550 -0.009 0.000 0.342 1092 Y C 1.174 177.105 175.900 0.052 0.000 1.004 1092 Y CA -0.599 57.510 58.100 0.014 0.000 1.075 1092 Y CB 1.768 40.238 38.460 0.017 0.000 1.214 1092 Y HN 0.570 nan 8.280 nan 0.000 0.455 1093 E N 1.839 122.106 120.200 0.112 0.000 2.106 1093 E HA -0.065 4.279 4.350 -0.009 0.000 0.192 1093 E C -0.053 176.497 176.600 -0.084 0.000 0.984 1093 E CA 0.975 57.333 56.400 -0.070 0.000 0.806 1093 E CB 0.370 29.869 29.700 -0.334 0.000 0.750 1093 E HN 0.604 nan 8.360 nan 0.000 0.458 1094 R N 0.203 120.737 120.500 0.058 0.000 2.902 1094 R HA 0.319 4.654 4.340 -0.009 0.000 0.258 1094 R C -0.405 176.029 176.300 0.224 0.000 1.071 1094 R CA -0.798 55.389 56.100 0.145 0.000 1.024 1094 R CB 1.148 31.498 30.300 0.082 0.000 1.184 1094 R HN 0.024 nan 8.270 nan 0.000 0.492 1095 E N 1.201 121.543 120.200 0.236 0.000 2.425 1095 E HA -0.064 4.281 4.350 -0.009 0.000 0.258 1095 E C -0.603 176.015 176.600 0.031 0.000 1.151 1095 E CA 0.115 56.607 56.400 0.153 0.000 0.958 1095 E CB 0.225 29.973 29.700 0.080 0.000 0.968 1095 E HN 0.468 nan 8.360 nan 0.000 0.451 1096 D N 0.599 120.956 120.400 -0.071 0.000 2.723 1096 D HA -0.252 4.382 4.640 -0.009 0.000 0.236 1096 D C -0.625 175.520 176.300 -0.258 0.000 1.138 1096 D CA 0.989 54.831 54.000 -0.263 0.000 0.676 1096 D CB -1.758 38.928 40.800 -0.190 0.000 1.069 1096 D HN 0.699 nan 8.370 nan 0.000 0.430 1097 Y N -2.964 117.115 120.300 -0.368 0.000 3.589 1097 Y HA -0.361 4.183 4.550 -0.009 0.000 0.218 1097 Y C 1.219 176.799 175.900 -0.534 0.000 1.234 1097 Y CA 0.214 57.730 58.100 -0.974 0.000 1.576 1097 Y CB -0.848 36.953 38.460 -1.099 0.000 1.487 1097 Y HN 0.174 nan 8.280 nan 0.000 0.616 1098 R N 0.479 120.955 120.500 -0.041 0.000 2.782 1098 R HA 0.728 5.063 4.340 -0.009 0.000 0.258 1098 R C 0.933 177.278 176.300 0.076 0.000 1.055 1098 R CA 0.130 56.245 56.100 0.025 0.000 1.065 1098 R CB 1.112 31.412 30.300 0.001 0.000 1.172 1098 R HN 0.347 nan 8.270 nan 0.000 0.510 1099 G N 0.636 109.447 108.800 0.018 0.000 2.593 1099 G HA2 -0.265 3.689 3.960 -0.009 0.000 0.237 1099 G HA3 -0.265 3.689 3.960 -0.009 0.000 0.237 1099 G C -0.626 174.200 174.900 -0.123 0.000 1.312 1099 G CA -0.468 44.593 45.100 -0.065 0.000 0.896 1099 G HN 0.501 nan 8.290 nan 0.000 0.574 1100 Q N -0.269 119.313 119.800 -0.363 0.000 2.454 1100 Q HA 0.470 4.805 4.340 -0.009 0.000 0.247 1100 Q C 0.486 176.134 176.000 -0.586 0.000 1.028 1100 Q CA 0.902 56.357 55.803 -0.580 0.000 0.910 1100 Q CB 0.998 29.137 28.738 -0.998 0.000 1.276 1100 Q HN 0.817 nan 8.270 nan 0.000 0.489 1101 M N -0.805 118.563 119.600 -0.387 0.000 2.484 1101 M HA 0.686 5.160 4.480 -0.009 0.000 0.289 1101 M C -1.662 174.588 176.300 -0.082 0.000 1.206 1101 M CA -0.915 54.206 55.300 -0.298 0.000 0.892 1101 M CB 1.802 34.079 32.600 -0.540 0.000 1.712 1101 M HN 0.269 nan 8.290 nan 0.000 0.462 1102 V N 0.759 120.584 119.914 -0.149 0.000 2.925 1102 V HA 0.671 4.785 4.120 -0.009 0.000 0.311 1102 V C -1.704 174.203 176.094 -0.312 0.000 1.104 1102 V CA -0.228 61.936 62.300 -0.227 0.000 0.954 1102 V CB 2.291 33.848 31.823 -0.444 0.000 1.022 1102 V HN 1.055 nan 8.190 nan 0.000 0.427 1103 E N 5.770 125.857 120.200 -0.188 0.000 2.155 1103 E HA 0.633 4.978 4.350 -0.009 0.000 0.264 1103 E C -0.979 175.590 176.600 -0.051 0.000 0.886 1103 E CA -0.621 55.694 56.400 -0.142 0.000 0.752 1103 E CB 1.502 31.143 29.700 -0.098 0.000 1.133 1103 E HN 0.742 nan 8.360 nan 0.000 0.414 1104 I N 1.054 121.612 120.570 -0.021 0.000 2.892 1104 I HA 0.578 4.742 4.170 -0.009 0.000 0.306 1104 I C 0.119 176.359 176.117 0.205 0.000 1.078 1104 I CA -0.757 60.609 61.300 0.109 0.000 1.032 1104 I CB 2.426 40.541 38.000 0.192 0.000 1.229 1104 I HN 0.445 nan 8.210 nan 0.000 0.435 1105 T N -1.619 113.079 114.554 0.240 0.000 3.231 1105 T HA 0.293 4.637 4.350 -0.009 0.000 0.292 1105 T C -0.241 174.584 174.700 0.209 0.000 1.001 1105 T CA -0.307 61.957 62.100 0.272 0.000 0.920 1105 T CB -0.589 68.376 68.868 0.162 0.000 1.140 1105 T HN 0.850 nan 8.240 nan 0.000 0.525 1106 D N -0.191 120.348 120.400 0.233 0.000 2.614 1106 D HA 0.377 5.012 4.640 -0.009 0.000 0.264 1106 D C -1.222 175.191 176.300 0.188 0.000 1.092 1106 D CA -0.563 53.508 54.000 0.119 0.000 1.071 1106 D CB 0.906 41.759 40.800 0.089 0.000 1.443 1106 D HN -0.076 nan 8.370 nan 0.000 0.528 1107 D N -0.686 119.764 120.400 0.082 0.000 2.358 1107 D HA 0.270 4.904 4.640 -0.009 0.000 0.244 1107 D C -0.487 175.925 176.300 0.188 0.000 1.163 1107 D CA -0.061 54.032 54.000 0.156 0.000 0.945 1107 D CB 1.277 42.120 40.800 0.071 0.000 1.152 1107 D HN 0.350 nan 8.370 nan 0.000 0.451 1108 C N 2.430 121.870 119.300 0.233 0.000 2.547 1108 C HA 0.286 4.741 4.460 -0.009 0.000 0.327 1108 C C -1.962 173.044 174.990 0.026 0.000 1.076 1108 C CA -1.529 57.541 59.018 0.087 0.000 1.390 1108 C CB 0.674 28.438 27.740 0.039 0.000 1.918 1108 C HN 0.416 nan 8.230 nan 0.000 0.438 1109 P HA 0.057 nan 4.420 nan 0.000 0.241 1109 P C -0.148 176.949 177.300 -0.339 0.000 1.191 1109 P CA 1.061 63.857 63.100 -0.508 0.000 0.771 1109 P CB -0.024 31.430 31.700 -0.409 0.000 0.929 1110 H N -0.098 118.799 119.070 -0.288 0.000 3.221 1110 H HA 0.228 4.778 4.556 -0.010 0.000 0.324 1110 H C 0.915 176.056 175.328 -0.313 0.000 1.212 1110 H CA -0.421 55.474 56.048 -0.255 0.000 1.624 1110 H CB 0.567 30.206 29.762 -0.205 0.000 1.899 1110 H HN -0.211 nan 8.280 nan 0.000 0.538 1111 L N 2.095 123.181 121.223 -0.228 0.000 2.017 1111 L HA -0.213 4.122 4.340 -0.009 0.000 0.208 1111 L C 2.723 179.500 176.870 -0.155 0.000 1.073 1111 L CA 1.615 56.208 54.840 -0.412 0.000 0.745 1111 L CB -0.174 41.319 42.059 -0.944 0.000 0.894 1111 L HN 0.551 nan 8.230 nan 0.000 0.432 1112 Q N 0.079 119.975 119.800 0.161 0.000 2.061 1112 Q HA -0.256 4.078 4.340 -0.009 0.000 0.204 1112 Q C 1.637 177.475 176.000 -0.270 0.000 0.984 1112 Q CA 2.118 58.050 55.803 0.215 0.000 0.846 1112 Q CB 0.056 29.020 28.738 0.376 0.000 0.902 1112 Q HN 0.426 nan 8.270 nan 0.000 0.421 1113 D N -0.696 119.581 120.400 -0.205 0.000 2.269 1113 D HA -0.094 4.541 4.640 -0.009 0.000 0.208 1113 D C 1.763 177.855 176.300 -0.347 0.000 0.963 1113 D CA 0.763 54.541 54.000 -0.370 0.000 0.864 1113 D CB -0.049 40.402 40.800 -0.581 0.000 0.936 1113 D HN 0.280 nan 8.370 nan 0.000 0.505 1114 R N -0.942 119.285 120.500 -0.455 0.000 2.112 1114 R HA 0.010 4.344 4.340 -0.009 0.000 0.216 1114 R C 1.098 177.150 176.300 -0.412 0.000 1.080 1114 R CA 0.841 56.635 56.100 -0.511 0.000 0.996 1114 R CB 0.108 29.871 30.300 -0.894 0.000 0.902 1114 R HN 0.030 nan 8.270 nan 0.000 0.449 1115 F N -0.839 118.974 119.950 -0.228 0.000 2.667 1115 F HA 0.274 4.795 4.527 -0.009 0.000 0.288 1115 F C 0.080 175.934 175.800 0.090 0.000 1.086 1115 F CA -0.277 57.658 58.000 -0.109 0.000 1.297 1115 F CB 0.050 38.819 39.000 -0.384 0.000 1.059 1115 F HN 0.000 nan 8.300 nan 0.000 0.624 1116 H N -0.086 119.206 119.070 0.370 0.000 2.672 1116 H HA -0.195 4.355 4.556 -0.010 0.000 0.325 1116 H C 0.945 176.488 175.328 0.358 0.000 1.158 1116 H CA 0.759 56.983 56.048 0.293 0.000 1.134 1116 H CB -2.111 27.770 29.762 0.198 0.000 1.553 1116 H HN 0.353 nan 8.280 nan 0.000 0.419 1117 F N 0.283 120.186 119.950 -0.079 0.000 2.473 1117 F HA -0.182 4.339 4.527 -0.009 0.000 0.294 1117 F C 2.227 177.839 175.800 -0.314 0.000 1.103 1117 F CA 0.597 58.414 58.000 -0.305 0.000 1.442 1117 F CB 0.331 38.915 39.000 -0.694 0.000 1.097 1117 F HN 0.538 nan 8.300 nan 0.000 0.547 1118 S N -1.299 114.331 115.700 -0.117 0.000 1.466 1118 S HA -0.238 4.226 4.470 -0.009 0.000 0.244 1118 S C -0.286 174.173 174.600 -0.234 0.000 0.723 1118 S CA 1.007 59.152 58.200 -0.091 0.000 1.234 1118 S CB -1.374 61.805 63.200 -0.035 0.000 1.451 1118 S HN 0.282 nan 8.310 nan 0.000 0.507 1119 D N 1.230 121.385 120.400 -0.407 0.000 2.780 1119 D HA 0.693 5.327 4.640 -0.009 0.000 0.242 1119 D C -1.355 174.494 176.300 -0.751 0.000 1.135 1119 D CA -0.374 53.286 54.000 -0.567 0.000 0.859 1119 D CB 1.237 41.574 40.800 -0.771 0.000 1.530 1119 D HN 0.288 nan 8.370 nan 0.000 0.493 1120 F N 1.318 121.217 119.950 -0.084 0.000 2.308 1120 F HA 0.315 4.837 4.527 -0.009 0.000 0.370 1120 F C 1.424 177.327 175.800 0.173 0.000 1.100 1120 F CA -0.356 57.645 58.000 0.001 0.000 1.108 1120 F CB 0.839 39.874 39.000 0.059 0.000 1.293 1120 F HN 0.459 nan 8.300 nan 0.000 0.478 1121 H N -0.223 118.969 119.070 0.203 0.000 3.170 1121 H HA 0.240 4.791 4.556 -0.010 0.000 0.264 1121 H C 0.187 175.743 175.328 0.379 0.000 1.113 1121 H CA -0.145 56.105 56.048 0.338 0.000 1.194 1121 H CB 0.984 30.893 29.762 0.246 0.000 1.553 1121 H HN 0.509 nan 8.280 nan 0.000 0.538 1122 S N -0.144 115.684 115.700 0.212 0.000 2.596 1122 S HA 0.587 5.051 4.470 -0.009 0.000 0.270 1122 S C -1.387 173.188 174.600 -0.042 0.000 1.155 1122 S CA -0.881 57.536 58.200 0.361 0.000 0.827 1122 S CB 2.132 65.601 63.200 0.449 0.000 1.130 1122 S HN 0.073 nan 8.310 nan 0.000 0.467 1123 F N 0.421 120.727 119.950 0.593 0.000 2.591 1123 F HA 0.488 5.010 4.527 -0.009 0.000 0.309 1123 F C -0.124 175.946 175.800 0.449 0.000 1.098 1123 F CA -0.588 57.622 58.000 0.349 0.000 0.937 1123 F CB 2.170 41.194 39.000 0.039 0.000 1.250 1123 F HN 0.902 nan 8.300 nan 0.000 0.447 1124 H N 2.560 121.761 119.070 0.218 0.000 2.708 1124 H HA 0.586 5.136 4.556 -0.009 0.000 0.320 1124 H C -1.543 173.830 175.328 0.075 0.000 0.991 1124 H CA -0.768 55.350 56.048 0.116 0.000 1.243 1124 H CB 1.395 31.039 29.762 -0.196 0.000 1.446 1124 H HN 0.459 nan 8.280 nan 0.000 0.502 1125 V N 8.101 128.156 119.914 0.234 0.000 2.356 1125 V HA -0.015 4.099 4.120 -0.009 0.000 0.258 1125 V C 1.071 177.122 176.094 -0.071 0.000 1.065 1125 V CA 0.192 62.500 62.300 0.014 0.000 0.935 1125 V CB 0.535 32.420 31.823 0.104 0.000 1.061 1125 V HN 0.966 nan 8.190 nan 0.000 0.484 1126 M N 2.512 121.974 119.600 -0.230 0.000 2.287 1126 M HA 0.160 4.635 4.480 -0.009 0.000 0.266 1126 M C 0.408 176.673 176.300 -0.059 0.000 1.079 1126 M CA 1.401 56.562 55.300 -0.231 0.000 1.146 1126 M CB 0.312 32.741 32.600 -0.287 0.000 1.374 1126 M HN 0.577 nan 8.290 nan 0.000 0.435 1127 E N -0.528 119.681 120.200 0.015 0.000 2.331 1127 E HA 0.561 4.905 4.350 -0.009 0.000 0.275 1127 E C -0.417 176.201 176.600 0.029 0.000 0.895 1127 E CA -0.459 55.943 56.400 0.002 0.000 0.753 1127 E CB 2.198 31.896 29.700 -0.004 0.000 1.216 1127 E HN 0.271 nan 8.360 nan 0.000 0.434 1128 G N 0.910 109.617 108.800 -0.155 0.000 2.796 1128 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.571 1128 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.571 1128 G C -1.512 173.287 174.900 -0.168 0.000 1.370 1128 G CA -0.833 44.085 45.100 -0.302 0.000 0.856 1128 G HN 0.328 nan 8.290 nan 0.000 0.538 1129 Y N -1.128 119.137 120.300 -0.057 0.000 2.393 1129 Y HA 0.731 5.275 4.550 -0.009 0.000 0.341 1129 Y C 0.130 175.998 175.900 -0.054 0.000 0.988 1129 Y CA -0.430 57.712 58.100 0.070 0.000 1.078 1129 Y CB 1.824 40.278 38.460 -0.011 0.000 1.203 1129 Y HN 0.700 nan 8.280 nan 0.000 0.453 1130 W N 1.104 122.401 121.300 -0.004 0.000 2.962 1130 W HA 0.758 5.413 4.660 -0.009 0.000 0.341 1130 W C -1.557 174.798 176.519 -0.273 0.000 1.155 1130 W CA -1.089 56.163 57.345 -0.156 0.000 1.165 1130 W CB 1.132 30.484 29.460 -0.181 0.000 1.435 1130 W HN 0.094 nan 8.180 nan 0.000 0.546 1131 V N 3.416 123.255 119.914 -0.124 0.000 2.384 1131 V HA 0.386 4.500 4.120 -0.009 0.000 0.287 1131 V C -0.708 175.204 176.094 -0.304 0.000 1.020 1131 V CA -0.996 61.102 62.300 -0.336 0.000 0.850 1131 V CB 1.065 32.527 31.823 -0.601 0.000 0.987 1131 V HN 0.397 nan 8.190 nan 0.000 0.436 1132 L N 6.312 127.306 121.223 -0.383 0.000 2.289 1132 L HA 0.598 4.932 4.340 -0.009 0.000 0.285 1132 L C -1.090 175.628 176.870 -0.254 0.000 1.049 1132 L CA 0.184 54.831 54.840 -0.322 0.000 0.804 1132 L CB 0.745 42.437 42.059 -0.612 0.000 1.195 1132 L HN 0.538 nan 8.230 nan 0.000 0.428 1133 Y N 2.730 123.052 120.300 0.036 0.000 2.468 1133 Y HA 0.275 4.820 4.550 -0.010 0.000 0.342 1133 Y C 1.174 177.153 175.900 0.132 0.000 1.021 1133 Y CA -0.430 57.722 58.100 0.087 0.000 1.079 1133 Y CB 1.646 40.170 38.460 0.108 0.000 1.226 1133 Y HN 0.751 nan 8.280 nan 0.000 0.460 1134 E N 1.739 122.140 120.200 0.334 0.000 2.077 1134 E HA -0.105 4.239 4.350 -0.009 0.000 0.193 1134 E C -0.096 176.620 176.600 0.192 0.000 0.989 1134 E CA 1.151 57.731 56.400 0.301 0.000 0.800 1134 E CB 0.266 30.139 29.700 0.288 0.000 0.746 1134 E HN 0.454 nan 8.360 nan 0.000 0.452 1135 M N 0.247 119.941 119.600 0.156 0.000 2.724 1135 M HA 0.427 4.901 4.480 -0.009 0.000 0.310 1135 M C -2.387 173.863 176.300 -0.083 0.000 1.217 1135 M CA -2.841 52.481 55.300 0.037 0.000 0.894 1135 M CB 0.985 33.617 32.600 0.053 0.000 1.719 1135 M HN -0.261 nan 8.290 nan 0.000 0.479 1136 P HA 0.058 nan 4.420 nan 0.000 0.270 1136 P C -0.287 176.804 177.300 -0.349 0.000 1.227 1136 P CA 0.336 63.208 63.100 -0.380 0.000 0.788 1136 P CB 0.255 31.675 31.700 -0.465 0.000 0.926 1137 N N 0.093 118.463 118.700 -0.550 0.000 2.735 1137 N HA -0.235 4.500 4.740 -0.009 0.000 0.248 1137 N C -0.684 174.493 175.510 -0.554 0.000 1.083 1137 N CA 0.895 53.561 53.050 -0.640 0.000 0.703 1137 N CB -2.076 36.247 38.487 -0.272 0.000 1.005 1137 N HN 0.648 nan 8.380 nan 0.000 0.550 1138 Y N -2.990 117.039 120.300 -0.451 0.000 3.178 1138 Y HA -0.309 4.235 4.550 -0.010 0.000 0.200 1138 Y C 0.745 176.252 175.900 -0.654 0.000 1.427 1138 Y CA 0.395 57.817 58.100 -1.129 0.000 1.250 1138 Y CB -1.123 36.758 38.460 -0.965 0.000 1.421 1138 Y HN 0.212 nan 8.280 nan 0.000 0.506 1139 R N 0.200 120.623 120.500 -0.128 0.000 2.888 1139 R HA 0.804 5.139 4.340 -0.009 0.000 0.266 1139 R C 0.789 177.238 176.300 0.248 0.000 1.020 1139 R CA -0.364 55.794 56.100 0.098 0.000 0.963 1139 R CB 1.699 32.027 30.300 0.046 0.000 1.197 1139 R HN 0.533 nan 8.270 nan 0.000 0.481 1140 G N 1.273 110.238 108.800 0.276 0.000 2.499 1140 G HA2 -0.258 3.696 3.960 -0.009 0.000 0.232 1140 G HA3 -0.258 3.696 3.960 -0.009 0.000 0.232 1140 G C -0.838 174.287 174.900 0.375 0.000 1.251 1140 G CA -0.599 44.708 45.100 0.346 0.000 0.917 1140 G HN 0.507 nan 8.290 nan 0.000 0.580 1141 R N 0.777 121.476 120.500 0.331 0.000 2.590 1141 R HA 0.357 4.692 4.340 -0.009 0.000 0.274 1141 R C 0.244 176.388 176.300 -0.260 0.000 1.061 1141 R CA 0.415 56.579 56.100 0.107 0.000 1.081 1141 R CB 0.268 30.607 30.300 0.065 0.000 0.984 1141 R HN 0.606 nan 8.270 nan 0.000 0.448 1142 Q N 2.054 121.530 119.800 -0.540 0.000 2.342 1142 Q HA 0.408 4.743 4.340 -0.009 0.000 0.267 1142 Q C -1.435 174.044 176.000 -0.868 0.000 1.038 1142 Q CA -0.674 54.730 55.803 -0.666 0.000 0.832 1142 Q CB 2.279 30.798 28.738 -0.366 0.000 1.323 1142 Q HN 0.493 nan 8.270 nan 0.000 0.448 1143 Y N 0.679 120.849 120.300 -0.216 0.000 2.361 1143 Y HA 0.319 4.863 4.550 -0.009 0.000 0.328 1143 Y C -0.793 175.003 175.900 -0.173 0.000 1.044 1143 Y CA -1.050 56.995 58.100 -0.091 0.000 1.085 1143 Y CB 1.271 39.758 38.460 0.045 0.000 1.194 1143 Y HN 0.498 nan 8.280 nan 0.000 0.438 1144 L N 4.942 126.209 121.223 0.075 0.000 2.410 1144 L HA 0.408 4.742 4.340 -0.009 0.000 0.273 1144 L C -1.068 175.822 176.870 0.033 0.000 1.152 1144 L CA 0.074 54.948 54.840 0.057 0.000 0.855 1144 L CB 0.193 42.357 42.059 0.174 0.000 1.129 1144 L HN 0.575 nan 8.230 nan 0.000 0.463 1145 L N 6.563 127.751 121.223 -0.058 0.000 2.305 1145 L HA 0.571 4.905 4.340 -0.009 0.000 0.284 1145 L C 0.122 177.051 176.870 0.099 0.000 1.013 1145 L CA -0.621 54.119 54.840 -0.167 0.000 0.819 1145 L CB 1.127 42.903 42.059 -0.472 0.000 1.227 1145 L HN 0.655 nan 8.230 nan 0.000 0.417 1146 R N 2.639 123.266 120.500 0.213 0.000 2.674 1146 R HA 0.509 4.843 4.340 -0.009 0.000 0.266 1146 R C -2.477 173.820 176.300 -0.005 0.000 1.016 1146 R CA -2.051 54.038 56.100 -0.020 0.000 1.062 1146 R CB 0.686 31.077 30.300 0.151 0.000 1.142 1146 R HN 0.257 nan 8.270 nan 0.000 0.517 1147 P HA 0.019 nan 4.420 nan 0.000 0.264 1147 P C -0.080 177.254 177.300 0.057 0.000 1.183 1147 P CA 0.874 63.933 63.100 -0.068 0.000 0.763 1147 P CB 0.524 32.140 31.700 -0.140 0.000 0.807 1148 G N 2.003 110.890 108.800 0.145 0.000 2.293 1148 G HA2 -0.019 3.935 3.960 -0.009 0.000 0.282 1148 G HA3 -0.019 3.935 3.960 -0.009 0.000 0.282 1148 G C -1.663 173.320 174.900 0.138 0.000 1.299 1148 G CA -0.738 44.422 45.100 0.100 0.000 1.018 1148 G HN 0.427 nan 8.290 nan 0.000 0.478 1149 E N -0.381 119.757 120.200 -0.104 0.000 2.183 1149 E HA 0.543 4.887 4.350 -0.009 0.000 0.271 1149 E C -1.530 174.906 176.600 -0.273 0.000 0.919 1149 E CA -0.500 55.919 56.400 0.031 0.000 0.781 1149 E CB 2.029 31.697 29.700 -0.054 0.000 1.140 1149 E HN 0.395 nan 8.360 nan 0.000 0.402 1150 Y N 1.564 122.115 120.300 0.418 0.000 2.646 1150 Y HA 0.251 4.796 4.550 -0.009 0.000 0.334 1150 Y C 0.905 177.067 175.900 0.437 0.000 1.004 1150 Y CA -0.543 57.835 58.100 0.463 0.000 1.301 1150 Y CB 0.973 39.840 38.460 0.679 0.000 1.093 1150 Y HN 0.403 nan 8.280 nan 0.000 0.530 1151 R N 1.604 122.226 120.500 0.204 0.000 2.193 1151 R HA 0.166 4.500 4.340 -0.009 0.000 0.213 1151 R C 0.026 176.397 176.300 0.119 0.000 1.055 1151 R CA 0.571 56.675 56.100 0.007 0.000 0.995 1151 R CB 0.192 30.369 30.300 -0.205 0.000 0.893 1151 R HN 0.549 nan 8.270 nan 0.000 0.459 1152 R N -1.700 118.882 120.500 0.138 0.000 2.728 1152 R HA 0.068 4.402 4.340 -0.009 0.000 0.274 1152 R C -0.015 175.977 176.300 -0.513 0.000 1.030 1152 R CA -0.810 55.267 56.100 -0.038 0.000 0.876 1152 R CB -0.015 30.207 30.300 -0.129 0.000 1.259 1152 R HN -0.052 nan 8.270 nan 0.000 0.468 1153 Y N 0.106 119.864 120.300 -0.902 0.000 2.315 1153 Y HA -0.134 4.410 4.550 -0.010 0.000 0.288 1153 Y C 1.483 176.575 175.900 -1.346 0.000 1.154 1153 Y CA 1.761 58.661 58.100 -1.999 0.000 1.229 1153 Y CB -1.041 36.694 38.460 -1.209 0.000 0.980 1153 Y HN 0.684 nan 8.280 nan 0.000 0.540 1154 H N 0.099 118.569 119.070 -1.001 0.000 2.456 1154 H HA -0.092 4.459 4.556 -0.009 0.000 0.296 1154 H C 1.386 176.543 175.328 -0.286 0.000 1.079 1154 H CA 1.429 57.163 56.048 -0.524 0.000 1.322 1154 H CB -0.444 29.047 29.762 -0.452 0.000 1.388 1154 H HN 0.411 nan 8.280 nan 0.000 0.538 1155 D N -0.050 120.297 120.400 -0.089 0.000 2.264 1155 D HA -0.116 4.518 4.640 -0.009 0.000 0.208 1155 D C 1.165 177.719 176.300 0.423 0.000 0.966 1155 D CA 0.917 55.011 54.000 0.157 0.000 0.864 1155 D CB -0.352 40.584 40.800 0.226 0.000 0.933 1155 D HN 0.770 nan 8.370 nan 0.000 0.499 1156 W N -0.570 120.882 121.300 0.253 0.000 3.123 1156 W HA 0.514 5.168 4.660 -0.009 0.000 0.383 1156 W C 0.956 177.519 176.519 0.074 0.000 1.102 1156 W CA -0.193 57.232 57.345 0.134 0.000 1.865 1156 W CB -0.252 29.120 29.460 -0.146 0.000 1.111 1156 W HN -0.023 nan 8.180 nan 0.000 0.621 1157 G N 0.439 109.281 108.800 0.070 0.000 2.132 1157 G HA2 -0.002 3.952 3.960 -0.009 0.000 0.234 1157 G HA3 -0.002 3.952 3.960 -0.009 0.000 0.234 1157 G C 0.321 175.286 174.900 0.108 0.000 0.989 1157 G CA -0.221 44.974 45.100 0.159 0.000 0.676 1157 G HN 0.870 nan 8.290 nan 0.000 0.522 1158 A N -1.041 121.641 122.820 -0.230 0.000 2.279 1158 A HA 0.871 5.186 4.320 -0.009 0.000 0.303 1158 A C 0.984 178.543 177.584 -0.042 0.000 1.108 1158 A CA 0.324 52.244 52.037 -0.194 0.000 0.830 1158 A CB 1.044 19.705 19.000 -0.565 0.000 1.106 1158 A HN 0.704 nan 8.150 nan 0.000 0.493 1159 M N 0.437 120.027 119.600 -0.017 0.000 2.441 1159 M HA 0.158 4.632 4.480 -0.009 0.000 0.244 1159 M C -0.268 175.858 176.300 -0.291 0.000 1.122 1159 M CA 0.502 55.787 55.300 -0.025 0.000 1.041 1159 M CB -0.228 32.391 32.600 0.032 0.000 1.438 1159 M HN 0.911 nan 8.290 nan 0.000 0.484 1160 N N -2.615 115.712 118.700 -0.622 0.000 3.020 1160 N HA 0.482 5.216 4.740 -0.009 0.000 0.248 1160 N C -0.266 174.638 175.510 -1.009 0.000 1.480 1160 N CA -0.328 52.044 53.050 -1.130 0.000 0.874 1160 N CB 0.375 38.587 38.487 -0.458 0.000 1.433 1160 N HN -0.151 nan 8.380 nan 0.000 0.530 1161 A N -0.819 121.524 122.820 -0.795 0.000 2.235 1161 A HA 0.056 4.371 4.320 -0.009 0.000 0.208 1161 A C 0.866 178.566 177.584 0.194 0.000 1.172 1161 A CA 0.259 52.206 52.037 -0.150 0.000 0.786 1161 A CB -0.658 18.277 19.000 -0.109 0.000 0.804 1161 A HN 0.562 nan 8.150 nan 0.000 0.479 1162 R N 0.615 121.192 120.500 0.128 0.000 2.421 1162 R HA 0.303 4.637 4.340 -0.009 0.000 0.305 1162 R C -0.650 175.832 176.300 0.303 0.000 1.039 1162 R CA 0.524 56.752 56.100 0.213 0.000 1.003 1162 R CB 0.130 30.520 30.300 0.151 0.000 0.959 1162 R HN 0.293 nan 8.270 nan 0.000 0.427 1163 V N 1.321 121.417 119.914 0.303 0.000 3.049 1163 V HA 0.826 4.940 4.120 -0.009 0.000 0.309 1163 V C 0.093 176.278 176.094 0.153 0.000 1.148 1163 V CA -0.097 62.358 62.300 0.259 0.000 0.990 1163 V CB 1.937 33.927 31.823 0.278 0.000 1.039 1163 V HN 0.745 nan 8.190 nan 0.000 0.430 1164 G N 0.997 109.833 108.800 0.061 0.000 2.453 1164 G HA2 0.576 4.531 3.960 -0.009 0.000 0.184 1164 G HA3 0.576 4.531 3.960 -0.009 0.000 0.184 1164 G C 0.213 175.002 174.900 -0.185 0.000 1.342 1164 G CA 0.697 45.743 45.100 -0.091 0.000 0.771 1164 G HN 1.615 nan 8.290 nan 0.000 0.956 1165 S N -0.974 114.697 115.700 -0.049 0.000 2.615 1165 S HA 0.786 5.250 4.470 -0.009 0.000 0.269 1165 S C -1.722 173.007 174.600 0.215 0.000 1.161 1165 S CA -0.728 57.457 58.200 -0.025 0.000 0.817 1165 S CB 2.067 65.124 63.200 -0.239 0.000 1.131 1165 S HN 0.284 nan 8.310 nan 0.000 0.467 1166 L N 0.837 122.248 121.223 0.314 0.000 2.505 1166 L HA 0.643 4.977 4.340 -0.009 0.000 0.266 1166 L C -0.752 176.383 176.870 0.442 0.000 0.954 1166 L CA -0.424 54.610 54.840 0.324 0.000 0.852 1166 L CB 2.148 44.292 42.059 0.142 0.000 1.282 1166 L HN 0.835 nan 8.230 nan 0.000 0.403 1167 R N 3.366 124.051 120.500 0.309 0.000 2.621 1167 R HA 0.549 4.883 4.340 -0.009 0.000 0.292 1167 R C -0.878 175.287 176.300 -0.226 0.000 0.969 1167 R CA -0.835 55.230 56.100 -0.059 0.000 0.887 1167 R CB 1.921 32.009 30.300 -0.353 0.000 1.180 1167 R HN 0.630 nan 8.270 nan 0.000 0.450 1168 R N 3.368 123.482 120.500 -0.642 0.000 2.491 1168 R HA 0.206 4.540 4.340 -0.009 0.000 0.283 1168 R C 0.016 175.839 176.300 -0.796 0.000 1.072 1168 R CA -0.001 55.361 56.100 -1.230 0.000 1.048 1168 R CB 0.573 29.816 30.300 -1.762 0.000 0.983 1168 R HN 0.472 nan 8.270 nan 0.000 0.450 1169 I N 5.629 125.830 120.570 -0.614 0.000 2.363 1169 I HA 0.105 4.270 4.170 -0.009 0.000 0.292 1169 I C 0.457 176.457 176.117 -0.195 0.000 1.075 1169 I CA 0.382 61.454 61.300 -0.380 0.000 1.333 1169 I CB 0.110 37.959 38.000 -0.251 0.000 1.415 1169 I HN 0.417 nan 8.210 nan 0.000 0.502 1170 M N 4.234 123.713 119.600 -0.202 0.000 2.501 1170 M HA 0.538 5.013 4.480 -0.009 0.000 0.293 1170 M C -1.328 174.892 176.300 -0.133 0.000 1.192 1170 M CA -1.027 54.204 55.300 -0.115 0.000 0.886 1170 M CB 2.092 34.615 32.600 -0.129 0.000 1.710 1170 M HN 0.294 nan 8.290 nan 0.000 0.457 1171 D N 1.455 121.830 120.400 -0.040 0.000 2.398 1171 D HA 0.522 5.157 4.640 -0.009 0.000 0.247 1171 D C -0.970 175.295 176.300 -0.059 0.000 1.227 1171 D CA -0.044 53.927 54.000 -0.049 0.000 0.980 1171 D CB 0.692 41.535 40.800 0.070 0.000 1.106 1171 D HN 0.557 nan 8.370 nan 0.000 0.493 1172 F N -1.127 118.868 119.950 0.075 0.000 2.450 1172 F HA 0.591 5.113 4.527 -0.008 0.000 0.361 1172 F C -0.272 175.575 175.800 0.079 0.000 1.092 1172 F CA -0.732 57.240 58.000 -0.047 0.000 1.105 1172 F CB 1.081 40.025 39.000 -0.094 0.000 1.458 1172 F HN 0.481 nan 8.300 nan 0.000 0.496 1173 Y N 0.000 120.453 120.300 0.256 0.000 2.660 1173 Y HA 0.000 4.543 4.550 -0.011 0.000 0.201 1173 Y CA 0.000 58.165 58.100 0.109 0.000 1.940 1173 Y CB 0.000 38.513 38.460 0.088 0.000 1.050 1173 Y HN 0.000 nan 8.280 nan 0.000 0.758