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 1ziq_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 0.000 175.117 174.900 0.361 0.000 0.946 1001 G CA 0.000 45.201 45.100 0.169 0.000 0.502 1002 K N 1.162 121.797 120.400 0.392 0.000 2.553 1002 K HA 0.710 5.024 4.320 -0.010 0.000 0.250 1002 K C -1.763 174.780 176.600 -0.095 0.000 0.953 1002 K CA -0.844 55.537 56.287 0.157 0.000 0.800 1002 K CB 2.293 34.810 32.500 0.028 0.000 1.243 1002 K HN 0.577 nan 8.250 nan 0.000 0.435 1003 I N 2.355 122.625 120.570 -0.500 0.000 2.686 1003 I HA 0.443 4.607 4.170 -0.010 0.000 0.295 1003 I C -1.423 174.150 176.117 -0.907 0.000 1.114 1003 I CA -0.382 60.365 61.300 -0.923 0.000 1.038 1003 I CB 2.577 39.489 38.000 -1.814 0.000 1.238 1003 I HN 0.613 nan 8.210 nan 0.000 0.420 1004 T N 6.720 120.785 114.554 -0.815 0.000 2.824 1004 T HA 0.537 4.881 4.350 -0.010 0.000 0.282 1004 T C -0.862 173.319 174.700 -0.866 0.000 0.993 1004 T CA -0.188 61.455 62.100 -0.762 0.000 0.967 1004 T CB 0.783 69.324 68.868 -0.545 0.000 0.960 1004 T HN 0.224 nan 8.240 nan 0.000 0.441 1005 F N 2.233 121.871 119.950 -0.520 0.000 2.422 1005 F HA 0.620 5.142 4.527 -0.008 0.000 0.333 1005 F C -0.336 175.080 175.800 -0.640 0.000 1.095 1005 F CA -0.899 56.756 58.000 -0.575 0.000 1.038 1005 F CB 0.998 39.426 39.000 -0.952 0.000 1.156 1005 F HN 0.474 nan 8.300 nan 0.000 0.483 1006 Y N 0.641 120.918 120.300 -0.039 0.000 2.425 1006 Y HA 0.266 4.811 4.550 -0.009 0.000 0.344 1006 Y C 0.936 176.837 175.900 0.002 0.000 0.969 1006 Y CA -1.008 57.114 58.100 0.037 0.000 1.052 1006 Y CB 1.553 40.075 38.460 0.103 0.000 1.215 1006 Y HN 0.628 nan 8.280 nan 0.000 0.451 1007 E N 0.832 121.139 120.200 0.179 0.000 2.150 1007 E HA -0.091 4.253 4.350 -0.010 0.000 0.193 1007 E C -0.486 176.202 176.600 0.147 0.000 0.985 1007 E CA 0.996 57.484 56.400 0.147 0.000 0.814 1007 E CB 0.293 30.087 29.700 0.156 0.000 0.752 1007 E HN 0.620 nan 8.360 nan 0.000 0.466 1008 D N -0.203 120.286 120.400 0.149 0.000 2.340 1008 D HA 0.142 4.777 4.640 -0.010 0.000 0.243 1008 D C 0.060 176.371 176.300 0.018 0.000 0.988 1008 D CA -0.521 53.528 54.000 0.082 0.000 0.959 1008 D CB 1.125 41.963 40.800 0.063 0.000 1.226 1008 D HN 0.032 nan 8.370 nan 0.000 0.509 1009 R N -0.945 119.528 120.500 -0.046 0.000 2.726 1009 R HA 0.439 4.774 4.340 -0.010 0.000 0.272 1009 R C 0.879 177.010 176.300 -0.282 0.000 1.097 1009 R CA 0.072 56.073 56.100 -0.165 0.000 1.198 1009 R CB -0.110 30.088 30.300 -0.170 0.000 1.114 1009 R HN 0.489 nan 8.270 nan 0.000 0.550 1010 G N 0.224 108.712 108.800 -0.520 0.000 2.225 1010 G HA2 -0.298 3.657 3.960 -0.010 0.000 0.267 1010 G HA3 -0.298 3.657 3.960 -0.010 0.000 0.267 1010 G C -0.004 174.561 174.900 -0.559 0.000 1.024 1010 G CA 0.296 45.034 45.100 -0.605 0.000 0.784 1010 G HN 0.772 nan 8.290 nan 0.000 0.507 1011 F N -2.637 117.107 119.950 -0.343 0.000 3.058 1011 F HA -0.183 4.338 4.527 -0.009 0.000 0.295 1011 F C 0.797 176.285 175.800 -0.521 0.000 0.875 1011 F CA 1.121 58.615 58.000 -0.842 0.000 1.150 1011 F CB -2.149 36.331 39.000 -0.866 0.000 1.175 1011 F HN 0.493 nan 8.300 nan 0.000 0.599 1012 Q N 0.307 120.060 119.800 -0.078 0.000 2.306 1012 Q HA 0.805 5.139 4.340 -0.010 0.000 0.269 1012 Q C 0.926 177.056 176.000 0.216 0.000 1.053 1012 Q CA -0.108 55.747 55.803 0.086 0.000 0.879 1012 Q CB 1.926 30.687 28.738 0.039 0.000 1.344 1012 Q HN 0.628 nan 8.270 nan 0.000 0.464 1013 G N 0.936 109.864 108.800 0.213 0.000 2.725 1013 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.220 1013 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.220 1013 G C -0.497 174.558 174.900 0.258 0.000 1.357 1013 G CA -0.174 45.045 45.100 0.197 0.000 0.866 1013 G HN 0.651 nan 8.290 nan 0.000 0.548 1014 R N 1.010 121.620 120.500 0.182 0.000 2.537 1014 R HA 0.265 4.599 4.340 -0.010 0.000 0.281 1014 R C 0.917 177.323 176.300 0.178 0.000 0.988 1014 R CA 0.931 57.116 56.100 0.141 0.000 1.077 1014 R CB -0.119 30.257 30.300 0.127 0.000 0.932 1014 R HN 0.930 nan 8.270 nan 0.000 0.409 1015 H N 2.061 121.175 119.070 0.072 0.000 2.907 1015 H HA 0.346 4.897 4.556 -0.009 0.000 0.361 1015 H C -1.921 173.443 175.328 0.060 0.000 1.194 1015 H CA -0.882 55.097 56.048 -0.115 0.000 1.152 1015 H CB 1.572 31.051 29.762 -0.472 0.000 1.867 1015 H HN 0.614 nan 8.280 nan 0.000 0.561 1016 Y N 0.732 121.041 120.300 0.015 0.000 2.361 1016 Y HA 0.238 4.783 4.550 -0.009 0.000 0.328 1016 Y C -1.027 174.878 175.900 0.008 0.000 1.044 1016 Y CA -0.810 57.346 58.100 0.093 0.000 1.085 1016 Y CB 1.887 40.542 38.460 0.324 0.000 1.194 1016 Y HN 0.888 nan 8.280 nan 0.000 0.438 1017 E N 5.521 125.395 120.200 -0.543 0.000 2.200 1017 E HA 0.516 4.861 4.350 -0.010 0.000 0.283 1017 E C -1.448 174.622 176.600 -0.883 0.000 1.015 1017 E CA -0.411 55.651 56.400 -0.564 0.000 0.819 1017 E CB 0.838 30.368 29.700 -0.283 0.000 1.081 1017 E HN 0.722 nan 8.360 nan 0.000 0.397 1018 C N 3.503 122.439 119.300 -0.606 0.000 2.547 1018 C HA 0.533 4.987 4.460 -0.010 0.000 0.313 1018 C C 0.520 175.479 174.990 -0.052 0.000 1.191 1018 C CA -0.153 58.640 59.018 -0.374 0.000 1.474 1018 C CB 0.811 28.385 27.740 -0.278 0.000 2.081 1018 C HN 0.807 nan 8.230 nan 0.000 0.476 1019 S N 2.226 118.035 115.700 0.182 0.000 2.819 1019 S HA 0.348 4.812 4.470 -0.010 0.000 0.249 1019 S C 0.046 174.887 174.600 0.402 0.000 1.030 1019 S CA 0.283 58.679 58.200 0.328 0.000 1.052 1019 S CB -0.148 63.145 63.200 0.156 0.000 1.017 1019 S HN 1.255 nan 8.310 nan 0.000 0.576 1020 T N -1.513 113.340 114.554 0.497 0.000 2.841 1020 T HA 0.574 4.918 4.350 -0.010 0.000 0.296 1020 T C -1.515 173.517 174.700 0.554 0.000 1.166 1020 T CA -0.717 61.605 62.100 0.371 0.000 1.007 1020 T CB 1.041 70.031 68.868 0.203 0.000 1.253 1020 T HN -0.065 nan 8.240 nan 0.000 0.511 1021 D N 1.267 121.869 120.400 0.337 0.000 2.472 1021 D HA 0.292 4.926 4.640 -0.010 0.000 0.237 1021 D C -0.482 176.094 176.300 0.459 0.000 1.141 1021 D CA 0.865 55.112 54.000 0.412 0.000 0.875 1021 D CB 0.088 41.020 40.800 0.221 0.000 1.192 1021 D HN 0.601 nan 8.370 nan 0.000 0.450 1022 H N -0.988 118.335 119.070 0.422 0.000 2.840 1022 H HA 0.216 4.767 4.556 -0.009 0.000 0.340 1022 H C 0.575 176.001 175.328 0.164 0.000 1.004 1022 H CA -0.551 55.667 56.048 0.285 0.000 1.288 1022 H CB 1.578 31.479 29.762 0.231 0.000 1.607 1022 H HN 0.178 nan 8.280 nan 0.000 0.522 1023 S N 1.741 117.495 115.700 0.091 0.000 2.527 1023 S HA -0.001 4.463 4.470 -0.010 0.000 0.222 1023 S C 0.612 175.040 174.600 -0.286 0.000 0.985 1023 S CA 0.171 58.128 58.200 -0.405 0.000 0.921 1023 S CB -0.023 63.031 63.200 -0.245 0.000 0.772 1023 S HN 0.539 nan 8.310 nan 0.000 0.529 1024 N N 0.037 118.699 118.700 -0.064 0.000 2.599 1024 N HA 0.331 5.065 4.740 -0.010 0.000 0.283 1024 N C -0.477 175.019 175.510 -0.023 0.000 1.160 1024 N CA -0.382 52.612 53.050 -0.093 0.000 0.869 1024 N CB 0.944 39.367 38.487 -0.107 0.000 1.448 1024 N HN 0.124 nan 8.380 nan 0.000 0.535 1025 L N 2.339 123.461 121.223 -0.170 0.000 2.607 1025 L HA 0.209 4.544 4.340 -0.010 0.000 0.228 1025 L C 1.813 178.328 176.870 -0.591 0.000 1.123 1025 L CA 0.216 54.861 54.840 -0.326 0.000 0.890 1025 L CB 0.092 41.768 42.059 -0.638 0.000 1.103 1025 L HN 0.568 nan 8.230 nan 0.000 0.468 1026 Q N 0.505 120.037 119.800 -0.446 0.000 2.135 1026 Q HA -0.195 4.140 4.340 -0.010 0.000 0.204 1026 Q C -0.563 175.157 176.000 -0.467 0.000 0.981 1026 Q CA 1.579 57.127 55.803 -0.424 0.000 0.856 1026 Q CB -0.938 27.639 28.738 -0.268 0.000 0.902 1026 Q HN 0.418 nan 8.270 nan 0.000 0.425 1027 P HA -0.157 nan 4.420 nan 0.000 0.225 1027 P C 0.072 176.888 177.300 -0.806 0.000 1.148 1027 P CA 1.273 63.937 63.100 -0.726 0.000 0.779 1027 P CB -0.005 31.097 31.700 -0.997 0.000 0.780 1028 Y N -1.949 118.074 120.300 -0.461 0.000 2.507 1028 Y HA 0.283 4.828 4.550 -0.009 0.000 0.263 1028 Y C 0.908 176.734 175.900 -0.122 0.000 1.093 1028 Y CA -0.521 57.324 58.100 -0.425 0.000 1.285 1028 Y CB 0.185 38.047 38.460 -0.996 0.000 1.115 1028 Y HN -0.134 nan 8.280 nan 0.000 0.533 1029 F N -3.179 116.731 119.950 -0.066 0.000 2.744 1029 F HA 0.486 5.007 4.527 -0.009 0.000 0.311 1029 F C 0.300 176.073 175.800 -0.045 0.000 1.144 1029 F CA -1.192 56.794 58.000 -0.024 0.000 0.938 1029 F CB 0.695 39.714 39.000 0.031 0.000 1.292 1029 F HN -0.274 nan 8.300 nan 0.000 0.444 1030 S N -0.481 115.346 115.700 0.211 0.000 2.526 1030 S HA 0.415 4.879 4.470 -0.010 0.000 0.220 1030 S C 0.111 174.809 174.600 0.163 0.000 1.017 1030 S CA 0.046 58.298 58.200 0.087 0.000 0.930 1030 S CB -0.010 63.219 63.200 0.048 0.000 0.856 1030 S HN 0.938 nan 8.310 nan 0.000 0.497 1031 R N -0.968 119.708 120.500 0.293 0.000 2.734 1031 R HA 0.757 5.091 4.340 -0.010 0.000 0.271 1031 R C -2.008 174.453 176.300 0.267 0.000 1.021 1031 R CA -0.886 55.361 56.100 0.244 0.000 0.893 1031 R CB 1.077 31.467 30.300 0.151 0.000 1.244 1031 R HN 0.121 nan 8.270 nan 0.000 0.464 1032 C N 1.966 121.394 119.300 0.213 0.000 2.547 1032 C HA 0.484 4.939 4.460 -0.010 0.000 0.327 1032 C C -0.367 174.827 174.990 0.341 0.000 1.076 1032 C CA -0.526 58.595 59.018 0.173 0.000 1.390 1032 C CB 0.312 28.131 27.740 0.132 0.000 1.918 1032 C HN 0.950 nan 8.230 nan 0.000 0.438 1033 N N 1.946 120.819 118.700 0.287 0.000 2.184 1033 N HA 0.127 4.861 4.740 -0.010 0.000 0.206 1033 N C -0.079 175.560 175.510 0.216 0.000 1.151 1033 N CA 0.348 53.560 53.050 0.270 0.000 0.878 1033 N CB 0.862 39.443 38.487 0.156 0.000 1.014 1033 N HN 0.856 nan 8.380 nan 0.000 0.512 1034 S N -0.946 114.950 115.700 0.328 0.000 2.565 1034 S HA 0.627 5.092 4.470 -0.010 0.000 0.269 1034 S C -0.983 173.904 174.600 0.479 0.000 1.153 1034 S CA -0.697 57.669 58.200 0.277 0.000 0.835 1034 S CB 2.570 65.587 63.200 -0.306 0.000 1.122 1034 S HN -0.203 nan 8.310 nan 0.000 0.462 1035 V N 0.994 121.224 119.914 0.525 0.000 2.808 1035 V HA 0.588 4.702 4.120 -0.010 0.000 0.308 1035 V C -0.851 175.507 176.094 0.440 0.000 1.099 1035 V CA -0.725 61.752 62.300 0.294 0.000 0.920 1035 V CB 2.230 33.925 31.823 -0.213 0.000 1.014 1035 V HN 0.925 nan 8.190 nan 0.000 0.425 1036 R N 2.445 123.086 120.500 0.235 0.000 2.310 1036 R HA 0.628 4.962 4.340 -0.010 0.000 0.324 1036 R C -1.189 175.052 176.300 -0.098 0.000 0.955 1036 R CA -0.537 55.611 56.100 0.081 0.000 0.830 1036 R CB 1.983 32.264 30.300 -0.032 0.000 1.154 1036 R HN 0.513 nan 8.270 nan 0.000 0.458 1037 V N 4.076 123.980 119.914 -0.017 0.000 2.320 1037 V HA 0.004 4.118 4.120 -0.010 0.000 0.265 1037 V C 0.882 176.970 176.094 -0.010 0.000 1.048 1037 V CA -0.088 62.165 62.300 -0.078 0.000 0.865 1037 V CB 0.985 32.828 31.823 0.034 0.000 1.043 1037 V HN 0.798 nan 8.190 nan 0.000 0.474 1038 D N 2.657 123.029 120.400 -0.047 0.000 2.144 1038 D HA -0.037 4.598 4.640 -0.010 0.000 0.200 1038 D C 0.898 177.230 176.300 0.053 0.000 0.978 1038 D CA 1.613 55.606 54.000 -0.011 0.000 0.833 1038 D CB 0.612 41.390 40.800 -0.036 0.000 0.961 1038 D HN 0.721 nan 8.370 nan 0.000 0.470 1039 S N -2.334 113.439 115.700 0.122 0.000 2.597 1039 S HA 0.513 4.977 4.470 -0.010 0.000 0.274 1039 S C -0.207 174.555 174.600 0.269 0.000 1.132 1039 S CA -0.235 58.059 58.200 0.156 0.000 0.835 1039 S CB 1.914 65.174 63.200 0.101 0.000 1.092 1039 S HN 0.420 nan 8.310 nan 0.000 0.457 1040 G N -0.258 108.634 108.800 0.152 0.000 2.746 1040 G HA2 0.041 3.995 3.960 -0.010 0.000 0.685 1040 G HA3 0.041 3.995 3.960 -0.010 0.000 0.685 1040 G C -0.320 174.596 174.900 0.027 0.000 1.350 1040 G CA -0.528 44.581 45.100 0.015 0.000 0.837 1040 G HN 1.649 nan 8.290 nan 0.000 0.564 1041 C N 0.016 119.228 119.300 -0.146 0.000 2.341 1041 C HA 0.838 5.292 4.460 -0.010 0.000 0.338 1041 C C -0.122 174.755 174.990 -0.189 0.000 1.257 1041 C CA -0.270 58.735 59.018 -0.021 0.000 1.883 1041 C CB 0.326 28.168 27.740 0.169 0.000 2.334 1041 C HN 0.598 nan 8.230 nan 0.000 0.524 1042 W N 2.224 123.509 121.300 -0.025 0.000 2.915 1042 W HA 0.638 5.292 4.660 -0.010 0.000 0.337 1042 W C -0.252 176.315 176.519 0.080 0.000 1.102 1042 W CA -0.731 56.624 57.345 0.018 0.000 1.224 1042 W CB 1.251 30.676 29.460 -0.059 0.000 1.416 1042 W HN 0.306 nan 8.180 nan 0.000 0.503 1043 M N 3.552 123.354 119.600 0.337 0.000 2.149 1043 M HA 0.477 4.951 4.480 -0.010 0.000 0.342 1043 M C -1.078 175.298 176.300 0.128 0.000 1.068 1043 M CA -0.223 55.177 55.300 0.165 0.000 0.991 1043 M CB 0.450 33.095 32.600 0.076 0.000 1.596 1043 M HN 0.239 nan 8.290 nan 0.000 0.439 1044 L N 4.816 126.028 121.223 -0.019 0.000 2.343 1044 L HA 0.510 4.844 4.340 -0.010 0.000 0.275 1044 L C -1.279 175.477 176.870 -0.190 0.000 1.056 1044 L CA -0.875 54.002 54.840 0.061 0.000 0.804 1044 L CB 1.075 43.157 42.059 0.038 0.000 1.203 1044 L HN 0.572 nan 8.230 nan 0.000 0.440 1045 Y N -0.171 120.225 120.300 0.160 0.000 2.425 1045 Y HA 0.135 4.679 4.550 -0.009 0.000 0.344 1045 Y C 0.948 176.906 175.900 0.096 0.000 0.969 1045 Y CA -0.705 57.454 58.100 0.097 0.000 1.052 1045 Y CB 1.734 40.275 38.460 0.135 0.000 1.215 1045 Y HN 0.614 nan 8.280 nan 0.000 0.451 1046 E N 1.713 122.045 120.200 0.220 0.000 2.153 1046 E HA -0.140 4.204 4.350 -0.010 0.000 0.194 1046 E C -0.468 176.216 176.600 0.140 0.000 0.988 1046 E CA 1.189 57.718 56.400 0.215 0.000 0.811 1046 E CB 0.383 30.211 29.700 0.212 0.000 0.746 1046 E HN 0.779 nan 8.360 nan 0.000 0.466 1047 Q N 0.128 120.004 119.800 0.127 0.000 2.416 1047 Q HA 0.411 4.745 4.340 -0.010 0.000 0.279 1047 Q C -2.526 173.456 176.000 -0.030 0.000 1.101 1047 Q CA -2.488 53.342 55.803 0.045 0.000 0.830 1047 Q CB 2.021 30.788 28.738 0.048 0.000 1.402 1047 Q HN 0.026 nan 8.270 nan 0.000 0.445 1048 P HA -0.016 nan 4.420 nan 0.000 0.271 1048 P C -1.017 176.105 177.300 -0.298 0.000 1.233 1048 P CA 0.120 63.099 63.100 -0.201 0.000 0.789 1048 P CB 0.262 31.865 31.700 -0.161 0.000 0.951 1049 N N -0.675 117.693 118.700 -0.555 0.000 2.735 1049 N HA -0.215 4.519 4.740 -0.010 0.000 0.248 1049 N C -0.904 174.267 175.510 -0.564 0.000 1.083 1049 N CA 0.140 52.809 53.050 -0.637 0.000 0.703 1049 N CB -1.945 36.408 38.487 -0.224 0.000 1.005 1049 N HN 0.369 nan 8.380 nan 0.000 0.550 1050 F N -2.706 117.053 119.950 -0.318 0.000 3.039 1050 F HA -0.269 4.252 4.527 -0.010 0.000 0.287 1050 F C 1.016 176.574 175.800 -0.404 0.000 0.956 1050 F CA 1.023 58.493 58.000 -0.883 0.000 0.971 1050 F CB -2.713 35.734 39.000 -0.921 0.000 0.943 1050 F HN 0.283 nan 8.300 nan 0.000 0.766 1051 T N -2.205 112.344 114.554 -0.008 0.000 2.888 1051 T HA 0.901 5.246 4.350 -0.010 0.000 0.288 1051 T C 0.600 175.432 174.700 0.220 0.000 1.063 1051 T CA -0.198 61.986 62.100 0.140 0.000 1.010 1051 T CB 2.168 71.076 68.868 0.068 0.000 1.214 1051 T HN 1.818 nan 8.240 nan 0.000 0.533 1052 G N -0.441 108.475 108.800 0.192 0.000 2.642 1052 G HA2 -0.179 3.776 3.960 -0.010 0.000 0.231 1052 G HA3 -0.179 3.776 3.960 -0.010 0.000 0.231 1052 G C 0.082 175.081 174.900 0.166 0.000 1.338 1052 G CA -0.562 44.640 45.100 0.169 0.000 0.883 1052 G HN 1.350 nan 8.290 nan 0.000 0.570 1053 C N 0.810 120.167 119.300 0.095 0.000 2.634 1053 C HA 0.493 4.947 4.460 -0.010 0.000 0.417 1053 C C 0.876 175.613 174.990 -0.422 0.000 1.334 1053 C CA 0.237 59.210 59.018 -0.075 0.000 1.829 1053 C CB -0.437 27.313 27.740 0.017 0.000 2.665 1053 C HN 0.667 nan 8.230 nan 0.000 0.614 1054 Q N 1.132 120.591 119.800 -0.568 0.000 2.306 1054 Q HA 0.632 4.966 4.340 -0.010 0.000 0.265 1054 Q C -1.617 173.878 176.000 -0.842 0.000 1.022 1054 Q CA -0.358 55.014 55.803 -0.717 0.000 0.853 1054 Q CB 1.846 30.337 28.738 -0.413 0.000 1.327 1054 Q HN 0.764 nan 8.270 nan 0.000 0.449 1055 Y N 0.590 120.800 120.300 -0.150 0.000 2.421 1055 Y HA 0.381 4.926 4.550 -0.009 0.000 0.339 1055 Y C -1.010 174.893 175.900 0.005 0.000 0.996 1055 Y CA -1.106 56.977 58.100 -0.029 0.000 1.046 1055 Y CB 1.393 39.864 38.460 0.018 0.000 1.226 1055 Y HN 0.585 nan 8.280 nan 0.000 0.445 1056 F N 4.801 124.808 119.950 0.096 0.000 2.411 1056 F HA 0.685 5.206 4.527 -0.009 0.000 0.355 1056 F C -1.625 174.241 175.800 0.110 0.000 1.117 1056 F CA -0.948 57.096 58.000 0.073 0.000 1.139 1056 F CB 0.340 39.374 39.000 0.057 0.000 1.120 1056 F HN 0.338 nan 8.300 nan 0.000 0.493 1057 L N 6.738 127.602 121.223 -0.598 0.000 2.370 1057 L HA 0.655 4.989 4.340 -0.010 0.000 0.266 1057 L C -0.363 176.167 176.870 -0.568 0.000 1.002 1057 L CA -0.666 53.833 54.840 -0.568 0.000 0.818 1057 L CB 2.145 43.850 42.059 -0.591 0.000 1.325 1057 L HN 0.687 nan 8.230 nan 0.000 0.418 1058 R N 0.669 121.044 120.500 -0.209 0.000 2.947 1058 R HA 0.605 4.939 4.340 -0.010 0.000 0.253 1058 R C -0.534 175.892 176.300 0.209 0.000 1.208 1058 R CA -1.096 54.993 56.100 -0.018 0.000 1.012 1058 R CB 0.915 31.162 30.300 -0.088 0.000 1.267 1058 R HN 0.447 nan 8.270 nan 0.000 0.473 1059 R N 0.216 120.840 120.500 0.206 0.000 2.523 1059 R HA 0.234 4.568 4.340 -0.010 0.000 0.281 1059 R C -0.261 176.126 176.300 0.145 0.000 0.969 1059 R CA 2.066 58.271 56.100 0.175 0.000 1.093 1059 R CB -0.186 30.208 30.300 0.156 0.000 0.917 1059 R HN 0.890 nan 8.270 nan 0.000 0.408 1060 G N 2.828 111.683 108.800 0.091 0.000 2.347 1060 G HA2 -0.072 3.883 3.960 -0.010 0.000 0.477 1060 G HA3 -0.072 3.883 3.960 -0.010 0.000 0.477 1060 G C -1.903 173.011 174.900 0.023 0.000 1.349 1060 G CA -0.856 44.236 45.100 -0.013 0.000 1.000 1060 G HN 0.561 nan 8.290 nan 0.000 0.605 1061 D N -0.009 120.344 120.400 -0.077 0.000 2.193 1061 D HA 0.562 5.196 4.640 -0.010 0.000 0.244 1061 D C -0.934 175.420 176.300 0.089 0.000 1.064 1061 D CA 0.222 54.281 54.000 0.099 0.000 0.845 1061 D CB 1.289 42.096 40.800 0.012 0.000 1.148 1061 D HN 0.308 nan 8.370 nan 0.000 0.464 1062 Y N 1.977 122.502 120.300 0.375 0.000 2.749 1062 Y HA 0.233 4.778 4.550 -0.008 0.000 0.343 1062 Y C -1.552 174.393 175.900 0.074 0.000 1.015 1062 Y CA -1.891 56.365 58.100 0.260 0.000 1.270 1062 Y CB 1.798 40.517 38.460 0.432 0.000 1.097 1062 Y HN 0.224 nan 8.280 nan 0.000 0.571 1063 P HA 0.001 nan 4.420 nan 0.000 0.241 1063 P C -0.450 176.609 177.300 -0.401 0.000 1.191 1063 P CA 1.035 63.780 63.100 -0.592 0.000 0.771 1063 P CB 1.002 32.456 31.700 -0.409 0.000 0.929 1064 D N -1.183 119.049 120.400 -0.279 0.000 2.753 1064 D HA 0.064 4.699 4.640 -0.010 0.000 0.224 1064 D C 0.549 176.441 176.300 -0.681 0.000 1.213 1064 D CA -0.457 53.302 54.000 -0.401 0.000 0.833 1064 D CB 1.303 41.852 40.800 -0.418 0.000 1.607 1064 D HN -0.057 nan 8.370 nan 0.000 0.463 1065 Y N 0.601 120.376 120.300 -0.876 0.000 2.421 1065 Y HA -0.084 4.461 4.550 -0.009 0.000 0.292 1065 Y C 1.837 176.897 175.900 -1.399 0.000 1.136 1065 Y CA 1.077 58.080 58.100 -1.827 0.000 1.255 1065 Y CB -0.390 37.411 38.460 -1.098 0.000 0.991 1065 Y HN 0.208 nan 8.280 nan 0.000 0.552 1066 Q N 0.508 119.755 119.800 -0.922 0.000 2.291 1066 Q HA -0.138 4.196 4.340 -0.010 0.000 0.206 1066 Q C 2.047 177.815 176.000 -0.388 0.000 0.976 1066 Q CA 1.360 56.823 55.803 -0.568 0.000 0.875 1066 Q CB -0.250 28.207 28.738 -0.467 0.000 0.927 1066 Q HN 0.562 nan 8.270 nan 0.000 0.450 1067 Q N -0.981 118.608 119.800 -0.350 0.000 2.437 1067 Q HA -0.120 4.214 4.340 -0.010 0.000 0.210 1067 Q C 0.491 176.630 176.000 0.232 0.000 0.972 1067 Q CA 0.867 56.648 55.803 -0.037 0.000 0.903 1067 Q CB 0.093 28.863 28.738 0.053 0.000 0.967 1067 Q HN 0.688 nan 8.270 nan 0.000 0.486 1068 W N -1.621 119.726 121.300 0.078 0.000 2.926 1068 W HA 0.460 5.113 4.660 -0.011 0.000 0.419 1068 W C -0.008 176.451 176.519 -0.100 0.000 0.993 1068 W CA -0.722 56.622 57.345 -0.002 0.000 2.025 1068 W CB -0.471 28.852 29.460 -0.228 0.000 1.152 1068 W HN -0.089 nan 8.180 nan 0.000 0.659 1069 M N 1.298 120.831 119.600 -0.112 0.000 2.461 1069 M HA -0.166 4.308 4.480 -0.010 0.000 0.203 1069 M C 0.888 176.871 176.300 -0.528 0.000 0.428 1069 M CA 1.378 56.556 55.300 -0.204 0.000 0.509 1069 M CB -1.910 30.695 32.600 0.009 0.000 1.851 1069 M HN 0.427 nan 8.290 nan 0.000 0.834 1070 G N -0.464 107.912 108.800 -0.707 0.000 2.491 1070 G HA2 0.370 4.324 3.960 -0.010 0.000 0.242 1070 G HA3 0.370 4.324 3.960 -0.010 0.000 0.242 1070 G C -0.020 174.640 174.900 -0.400 0.000 1.266 1070 G CA -0.476 44.135 45.100 -0.814 0.000 0.844 1070 G HN 0.518 nan 8.290 nan 0.000 0.571 1071 F N 0.991 121.029 119.950 0.146 0.000 2.641 1071 F HA 0.307 4.828 4.527 -0.009 0.000 0.302 1071 F C 1.336 177.131 175.800 -0.008 0.000 1.098 1071 F CA 0.289 58.377 58.000 0.147 0.000 1.318 1071 F CB 0.336 39.458 39.000 0.205 0.000 1.035 1071 F HN 0.652 nan 8.300 nan 0.000 0.551 1072 S N -1.524 114.032 115.700 -0.240 0.000 2.690 1072 S HA 0.041 4.505 4.470 -0.010 0.000 0.264 1072 S C -0.784 173.180 174.600 -1.061 0.000 1.040 1072 S CA -0.651 57.175 58.200 -0.623 0.000 0.869 1072 S CB 0.467 63.580 63.200 -0.145 0.000 1.132 1072 S HN 0.060 nan 8.310 nan 0.000 0.474 1073 D N 0.438 120.382 120.400 -0.761 0.000 2.325 1073 D HA 0.242 4.877 4.640 -0.010 0.000 0.234 1073 D C 0.038 176.334 176.300 -0.005 0.000 1.122 1073 D CA -0.125 53.679 54.000 -0.326 0.000 0.850 1073 D CB -0.288 40.479 40.800 -0.056 0.000 0.921 1073 D HN 0.369 nan 8.370 nan 0.000 0.513 1074 S N -0.297 115.412 115.700 0.014 0.000 2.489 1074 S HA 0.459 4.924 4.470 -0.010 0.000 0.277 1074 S C -0.345 174.375 174.600 0.200 0.000 1.230 1074 S CA -0.632 57.637 58.200 0.116 0.000 1.053 1074 S CB 1.642 64.904 63.200 0.103 0.000 0.955 1074 S HN 0.112 nan 8.310 nan 0.000 0.488 1075 V N 5.169 125.197 119.914 0.189 0.000 2.532 1075 V HA 0.416 4.530 4.120 -0.010 0.000 0.294 1075 V C 0.235 176.358 176.094 0.049 0.000 1.036 1075 V CA -0.589 61.807 62.300 0.161 0.000 0.876 1075 V CB 1.600 33.490 31.823 0.112 0.000 1.012 1075 V HN 0.905 nan 8.190 nan 0.000 0.432 1076 R N 1.945 122.449 120.500 0.008 0.000 2.531 1076 R HA 0.354 4.688 4.340 -0.010 0.000 0.316 1076 R C 0.316 176.546 176.300 -0.117 0.000 0.955 1076 R CA 0.326 56.355 56.100 -0.118 0.000 1.120 1076 R CB 1.314 31.559 30.300 -0.091 0.000 1.361 1076 R HN 0.751 nan 8.270 nan 0.000 0.534 1077 S N -0.445 115.256 115.700 0.002 0.000 2.615 1077 S HA 0.668 5.133 4.470 -0.010 0.000 0.269 1077 S C -0.782 174.033 174.600 0.358 0.000 1.161 1077 S CA -0.888 57.330 58.200 0.029 0.000 0.817 1077 S CB 2.083 65.079 63.200 -0.339 0.000 1.131 1077 S HN 0.261 nan 8.310 nan 0.000 0.467 1078 C N -0.240 119.400 119.300 0.566 0.000 3.239 1078 C HA 0.873 5.327 4.460 -0.010 0.000 0.329 1078 C C -1.117 174.354 174.990 0.802 0.000 1.252 1078 C CA -0.815 58.644 59.018 0.735 0.000 1.323 1078 C CB 0.829 28.946 27.740 0.628 0.000 1.663 1078 C HN 1.136 nan 8.230 nan 0.000 0.487 1079 R N 0.876 121.796 120.500 0.701 0.000 2.621 1079 R HA 0.702 5.036 4.340 -0.010 0.000 0.292 1079 R C -1.370 175.034 176.300 0.173 0.000 0.969 1079 R CA -0.746 55.578 56.100 0.372 0.000 0.887 1079 R CB 2.032 32.460 30.300 0.213 0.000 1.180 1079 R HN 0.764 nan 8.270 nan 0.000 0.450 1080 L N 4.712 125.812 121.223 -0.205 0.000 2.260 1080 L HA 0.320 4.654 4.340 -0.010 0.000 0.289 1080 L C -0.602 175.983 176.870 -0.475 0.000 1.057 1080 L CA -0.216 54.139 54.840 -0.809 0.000 0.811 1080 L CB 0.615 42.080 42.059 -0.989 0.000 1.184 1080 L HN 0.448 nan 8.230 nan 0.000 0.429 1081 I N 7.732 128.036 120.570 -0.443 0.000 2.471 1081 I HA 0.255 4.420 4.170 -0.010 0.000 0.286 1081 I C -1.675 174.166 176.117 -0.460 0.000 1.079 1081 I CA -1.743 59.306 61.300 -0.418 0.000 1.398 1081 I CB 0.213 38.052 38.000 -0.268 0.000 1.403 1081 I HN 0.545 nan 8.210 nan 0.000 0.530 1082 P HA 0.125 nan 4.420 nan 0.000 0.274 1082 P C -0.535 176.607 177.300 -0.263 0.000 1.256 1082 P CA -0.253 62.638 63.100 -0.349 0.000 0.795 1082 P CB 0.538 32.061 31.700 -0.296 0.000 1.038 1083 H N -0.194 118.765 119.070 -0.184 0.000 2.732 1083 H HA 0.295 4.845 4.556 -0.010 0.000 0.351 1083 H C -0.633 174.645 175.328 -0.084 0.000 1.090 1083 H CA 0.154 56.132 56.048 -0.118 0.000 1.431 1083 H CB 0.265 29.981 29.762 -0.077 0.000 1.447 1083 H HN 0.185 nan 8.280 nan 0.000 0.582 1084 S N 3.220 118.504 115.700 -0.694 0.000 2.478 1084 S HA 0.183 4.647 4.470 -0.010 0.000 0.312 1084 S C 0.520 174.600 174.600 -0.867 0.000 1.094 1084 S CA -0.876 56.950 58.200 -0.624 0.000 1.081 1084 S CB 1.779 64.586 63.200 -0.655 0.000 1.007 1084 S HN 0.707 nan 8.310 nan 0.000 0.475 1085 S N 1.840 117.255 115.700 -0.475 0.000 2.528 1085 S HA 0.210 4.674 4.470 -0.010 0.000 0.219 1085 S C 0.634 175.161 174.600 -0.122 0.000 0.985 1085 S CA 0.162 58.256 58.200 -0.177 0.000 0.914 1085 S CB 0.020 63.253 63.200 0.056 0.000 0.776 1085 S HN 0.910 nan 8.310 nan 0.000 0.526 1086 S N 0.013 115.578 115.700 -0.225 0.000 2.565 1086 S HA 0.641 5.106 4.470 -0.010 0.000 0.269 1086 S C -1.671 172.746 174.600 -0.306 0.000 1.153 1086 S CA -0.963 57.163 58.200 -0.122 0.000 0.835 1086 S CB 1.278 64.453 63.200 -0.041 0.000 1.122 1086 S HN 0.265 nan 8.310 nan 0.000 0.462 1087 H N 0.169 119.201 119.070 -0.064 0.000 2.667 1087 H HA 0.820 5.371 4.556 -0.010 0.000 0.353 1087 H C -0.376 175.104 175.328 0.253 0.000 1.072 1087 H CA -0.455 55.592 56.048 -0.002 0.000 1.214 1087 H CB 1.719 31.219 29.762 -0.437 0.000 1.600 1087 H HN 0.749 nan 8.280 nan 0.000 0.527 1088 R N 3.213 124.008 120.500 0.491 0.000 2.508 1088 R HA 0.545 4.880 4.340 -0.010 0.000 0.283 1088 R C -1.892 174.484 176.300 0.126 0.000 1.120 1088 R CA -0.544 55.728 56.100 0.286 0.000 0.958 1088 R CB 1.575 31.932 30.300 0.095 0.000 1.215 1088 R HN 0.739 nan 8.270 nan 0.000 0.427 1089 I N 2.938 123.462 120.570 -0.078 0.000 2.769 1089 I HA 0.522 4.687 4.170 -0.010 0.000 0.298 1089 I C -1.126 174.831 176.117 -0.267 0.000 1.128 1089 I CA -1.069 60.029 61.300 -0.336 0.000 1.031 1089 I CB 2.102 39.574 38.000 -0.881 0.000 1.235 1089 I HN 0.643 nan 8.210 nan 0.000 0.423 1090 R N 6.857 127.222 120.500 -0.226 0.000 2.338 1090 R HA 0.630 4.964 4.340 -0.010 0.000 0.317 1090 R C -1.229 174.903 176.300 -0.281 0.000 0.968 1090 R CA -0.543 55.385 56.100 -0.286 0.000 0.849 1090 R CB 1.656 31.804 30.300 -0.254 0.000 1.128 1090 R HN 0.489 nan 8.270 nan 0.000 0.448 1091 I N 3.613 123.921 120.570 -0.437 0.000 2.378 1091 I HA 0.314 4.479 4.170 -0.010 0.000 0.291 1091 I C -0.822 175.066 176.117 -0.381 0.000 0.992 1091 I CA -0.678 60.372 61.300 -0.416 0.000 1.154 1091 I CB 0.911 38.690 38.000 -0.369 0.000 1.315 1091 I HN 0.436 nan 8.210 nan 0.000 0.448 1092 Y N 3.558 123.782 120.300 -0.127 0.000 2.468 1092 Y HA 0.223 4.767 4.550 -0.010 0.000 0.342 1092 Y C 1.160 177.151 175.900 0.151 0.000 1.021 1092 Y CA -0.649 57.507 58.100 0.093 0.000 1.079 1092 Y CB 1.745 40.260 38.460 0.093 0.000 1.226 1092 Y HN 0.572 nan 8.280 nan 0.000 0.460 1093 E N 1.719 122.112 120.200 0.321 0.000 2.107 1093 E HA -0.029 4.316 4.350 -0.010 0.000 0.191 1093 E C -0.118 176.520 176.600 0.062 0.000 0.982 1093 E CA 0.848 57.332 56.400 0.140 0.000 0.809 1093 E CB 0.375 29.972 29.700 -0.172 0.000 0.756 1093 E HN 0.614 nan 8.360 nan 0.000 0.459 1094 R N 0.282 120.876 120.500 0.156 0.000 2.923 1094 R HA 0.341 4.675 4.340 -0.010 0.000 0.252 1094 R C -0.340 176.100 176.300 0.233 0.000 1.130 1094 R CA -0.815 55.408 56.100 0.206 0.000 1.043 1094 R CB 1.029 31.402 30.300 0.122 0.000 1.205 1094 R HN 0.020 nan 8.270 nan 0.000 0.495 1095 E N 1.223 121.546 120.200 0.205 0.000 2.409 1095 E HA -0.047 4.297 4.350 -0.010 0.000 0.257 1095 E C -0.631 175.967 176.600 -0.004 0.000 1.150 1095 E CA 0.024 56.495 56.400 0.119 0.000 0.942 1095 E CB 0.238 29.966 29.700 0.046 0.000 0.979 1095 E HN 0.460 nan 8.360 nan 0.000 0.447 1096 D N 0.730 121.049 120.400 -0.136 0.000 2.708 1096 D HA -0.259 4.376 4.640 -0.010 0.000 0.236 1096 D C -0.613 175.505 176.300 -0.304 0.000 1.146 1096 D CA 1.018 54.817 54.000 -0.336 0.000 0.662 1096 D CB -1.792 38.873 40.800 -0.225 0.000 1.059 1096 D HN 0.685 nan 8.370 nan 0.000 0.428 1097 Y N -3.315 116.767 120.300 -0.363 0.000 3.589 1097 Y HA -0.355 4.189 4.550 -0.010 0.000 0.218 1097 Y C 1.225 176.811 175.900 -0.523 0.000 1.234 1097 Y CA 0.149 57.654 58.100 -0.991 0.000 1.576 1097 Y CB -0.733 37.083 38.460 -1.073 0.000 1.487 1097 Y HN 0.162 nan 8.280 nan 0.000 0.616 1098 R N 0.448 120.938 120.500 -0.017 0.000 2.782 1098 R HA 0.769 5.104 4.340 -0.010 0.000 0.258 1098 R C 0.874 177.253 176.300 0.132 0.000 1.055 1098 R CA -0.016 56.120 56.100 0.059 0.000 1.065 1098 R CB 1.113 31.426 30.300 0.022 0.000 1.172 1098 R HN 0.388 nan 8.270 nan 0.000 0.510 1099 G N 0.595 109.436 108.800 0.069 0.000 2.584 1099 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.229 1099 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.229 1099 G C -0.758 174.110 174.900 -0.054 0.000 1.320 1099 G CA -0.527 44.567 45.100 -0.010 0.000 0.891 1099 G HN 0.489 nan 8.290 nan 0.000 0.573 1100 Q N -0.403 119.229 119.800 -0.280 0.000 2.421 1100 Q HA 0.466 4.800 4.340 -0.010 0.000 0.255 1100 Q C 0.514 176.291 176.000 -0.372 0.000 1.013 1100 Q CA 0.359 55.879 55.803 -0.472 0.000 0.895 1100 Q CB 0.843 29.015 28.738 -0.944 0.000 1.271 1100 Q HN 0.626 nan 8.270 nan 0.000 0.460 1101 M N 2.021 121.476 119.600 -0.241 0.000 2.550 1101 M HA 0.539 5.013 4.480 -0.010 0.000 0.292 1101 M C -2.114 174.131 176.300 -0.091 0.000 1.221 1101 M CA -0.791 54.369 55.300 -0.233 0.000 0.873 1101 M CB 2.198 34.487 32.600 -0.517 0.000 1.727 1101 M HN 0.522 nan 8.290 nan 0.000 0.459 1102 V N 3.008 122.808 119.914 -0.191 0.000 2.888 1102 V HA 0.548 4.662 4.120 -0.010 0.000 0.309 1102 V C -1.498 174.387 176.094 -0.350 0.000 1.114 1102 V CA -0.417 61.719 62.300 -0.273 0.000 0.940 1102 V CB 2.353 33.885 31.823 -0.486 0.000 1.021 1102 V HN 0.989 nan 8.190 nan 0.000 0.426 1103 E N 5.740 125.801 120.200 -0.232 0.000 2.145 1103 E HA 0.665 5.009 4.350 -0.010 0.000 0.270 1103 E C -1.046 175.495 176.600 -0.099 0.000 0.906 1103 E CA -0.641 55.653 56.400 -0.177 0.000 0.761 1103 E CB 1.593 31.221 29.700 -0.119 0.000 1.116 1103 E HN 0.736 nan 8.360 nan 0.000 0.408 1104 I N 0.905 121.434 120.570 -0.068 0.000 2.828 1104 I HA 0.548 4.712 4.170 -0.010 0.000 0.302 1104 I C 0.087 176.315 176.117 0.184 0.000 1.101 1104 I CA -0.779 60.560 61.300 0.065 0.000 1.031 1104 I CB 2.429 40.505 38.000 0.126 0.000 1.231 1104 I HN 0.441 nan 8.210 nan 0.000 0.427 1105 T N -1.535 113.153 114.554 0.222 0.000 3.231 1105 T HA 0.319 4.663 4.350 -0.010 0.000 0.292 1105 T C -0.242 174.586 174.700 0.213 0.000 1.001 1105 T CA -0.284 61.975 62.100 0.264 0.000 0.920 1105 T CB -0.638 68.323 68.868 0.155 0.000 1.140 1105 T HN 0.839 nan 8.240 nan 0.000 0.525 1106 D N -0.362 120.183 120.400 0.242 0.000 2.714 1106 D HA 0.421 5.055 4.640 -0.010 0.000 0.278 1106 D C -1.166 175.256 176.300 0.203 0.000 1.102 1106 D CA -0.656 53.421 54.000 0.128 0.000 1.108 1106 D CB 0.563 41.420 40.800 0.096 0.000 1.444 1106 D HN -0.112 nan 8.370 nan 0.000 0.568 1107 D N -0.848 119.607 120.400 0.092 0.000 2.358 1107 D HA 0.295 4.930 4.640 -0.010 0.000 0.244 1107 D C -0.530 175.891 176.300 0.201 0.000 1.163 1107 D CA -0.107 53.989 54.000 0.160 0.000 0.945 1107 D CB 1.293 42.132 40.800 0.066 0.000 1.152 1107 D HN 0.369 nan 8.370 nan 0.000 0.451 1108 C N 2.670 122.116 119.300 0.244 0.000 2.801 1108 C HA 0.278 4.732 4.460 -0.010 0.000 0.296 1108 C C -1.894 173.130 174.990 0.057 0.000 1.054 1108 C CA -1.508 57.580 59.018 0.116 0.000 1.442 1108 C CB 0.484 28.280 27.740 0.094 0.000 1.860 1108 C HN 0.418 nan 8.230 nan 0.000 0.459 1109 P HA 0.011 nan 4.420 nan 0.000 0.237 1109 P C -0.098 177.008 177.300 -0.323 0.000 1.178 1109 P CA 1.169 63.999 63.100 -0.449 0.000 0.766 1109 P CB -0.016 31.470 31.700 -0.357 0.000 0.876 1110 H N -0.069 118.838 119.070 -0.272 0.000 3.198 1110 H HA 0.233 4.783 4.556 -0.010 0.000 0.317 1110 H C 0.997 176.144 175.328 -0.302 0.000 1.178 1110 H CA -0.397 55.502 56.048 -0.250 0.000 1.609 1110 H CB 0.724 30.361 29.762 -0.207 0.000 1.819 1110 H HN -0.197 nan 8.280 nan 0.000 0.533 1111 L N 2.249 123.293 121.223 -0.299 0.000 2.017 1111 L HA -0.210 4.124 4.340 -0.010 0.000 0.208 1111 L C 2.742 179.516 176.870 -0.160 0.000 1.073 1111 L CA 1.620 56.199 54.840 -0.435 0.000 0.745 1111 L CB -0.188 41.266 42.059 -1.009 0.000 0.894 1111 L HN 0.543 nan 8.230 nan 0.000 0.432 1112 Q N 0.143 120.021 119.800 0.130 0.000 2.084 1112 Q HA -0.227 4.108 4.340 -0.010 0.000 0.202 1112 Q C 1.345 177.293 176.000 -0.087 0.000 0.978 1112 Q CA 1.922 57.887 55.803 0.271 0.000 0.844 1112 Q CB 0.057 29.018 28.738 0.372 0.000 0.898 1112 Q HN 0.447 nan 8.270 nan 0.000 0.426 1113 D N -0.517 119.848 120.400 -0.058 0.000 2.355 1113 D HA -0.041 4.593 4.640 -0.010 0.000 0.218 1113 D C 1.607 177.628 176.300 -0.464 0.000 1.004 1113 D CA 0.461 54.283 54.000 -0.296 0.000 0.880 1113 D CB 0.071 40.625 40.800 -0.409 0.000 0.911 1113 D HN 0.330 nan 8.370 nan 0.000 0.528 1114 R N -0.706 119.459 120.500 -0.559 0.000 2.156 1114 R HA 0.027 4.362 4.340 -0.010 0.000 0.207 1114 R C 0.938 176.886 176.300 -0.586 0.000 1.040 1114 R CA 0.771 56.482 56.100 -0.648 0.000 1.013 1114 R CB 0.204 29.890 30.300 -1.024 0.000 0.931 1114 R HN -0.029 nan 8.270 nan 0.000 0.465 1115 F N -0.898 118.923 119.950 -0.214 0.000 2.699 1115 F HA 0.295 4.816 4.527 -0.010 0.000 0.295 1115 F C -0.158 175.785 175.800 0.239 0.000 1.052 1115 F CA -0.427 57.594 58.000 0.035 0.000 1.239 1115 F CB 0.044 38.977 39.000 -0.112 0.000 1.018 1115 F HN -0.047 nan 8.300 nan 0.000 0.627 1116 H N 0.449 119.799 119.070 0.467 0.000 2.740 1116 H HA -0.186 4.364 4.556 -0.010 0.000 0.327 1116 H C 0.479 176.062 175.328 0.425 0.000 1.077 1116 H CA 0.771 57.027 56.048 0.347 0.000 1.088 1116 H CB -2.079 27.817 29.762 0.222 0.000 1.619 1116 H HN 0.357 nan 8.280 nan 0.000 0.386 1117 F N 0.307 120.184 119.950 -0.120 0.000 2.678 1117 F HA -0.107 4.414 4.527 -0.009 0.000 0.291 1117 F C 2.136 177.763 175.800 -0.288 0.000 1.123 1117 F CA 0.491 58.297 58.000 -0.324 0.000 1.395 1117 F CB 0.445 38.988 39.000 -0.761 0.000 1.121 1117 F HN 0.588 nan 8.300 nan 0.000 0.592 1118 S N -0.333 115.329 115.700 -0.063 0.000 1.467 1118 S HA -0.236 4.228 4.470 -0.010 0.000 0.243 1118 S C -0.354 174.137 174.600 -0.182 0.000 0.713 1118 S CA 1.269 59.438 58.200 -0.051 0.000 1.248 1118 S CB -1.630 61.563 63.200 -0.012 0.000 1.485 1118 S HN 0.274 nan 8.310 nan 0.000 0.508 1119 D N 1.544 121.738 120.400 -0.343 0.000 2.629 1119 D HA 0.594 5.228 4.640 -0.010 0.000 0.250 1119 D C -1.256 174.611 176.300 -0.722 0.000 1.126 1119 D CA -0.256 53.422 54.000 -0.536 0.000 0.852 1119 D CB 1.123 41.594 40.800 -0.548 0.000 1.335 1119 D HN 0.318 nan 8.370 nan 0.000 0.518 1120 F N 1.162 120.980 119.950 -0.220 0.000 2.313 1120 F HA 0.280 4.801 4.527 -0.009 0.000 0.369 1120 F C 1.373 177.180 175.800 0.011 0.000 1.109 1120 F CA -0.375 57.551 58.000 -0.123 0.000 1.132 1120 F CB 0.749 39.724 39.000 -0.042 0.000 1.291 1120 F HN 0.447 nan 8.300 nan 0.000 0.496 1121 H N -0.322 118.894 119.070 0.243 0.000 3.233 1121 H HA 0.246 4.796 4.556 -0.010 0.000 0.263 1121 H C 0.035 175.606 175.328 0.404 0.000 1.168 1121 H CA -0.221 56.056 56.048 0.381 0.000 1.159 1121 H CB 0.928 30.854 29.762 0.274 0.000 1.593 1121 H HN 0.504 nan 8.280 nan 0.000 0.580 1122 S N -0.144 115.706 115.700 0.251 0.000 2.570 1122 S HA 0.595 5.059 4.470 -0.010 0.000 0.270 1122 S C -1.344 173.263 174.600 0.010 0.000 1.149 1122 S CA -0.892 57.548 58.200 0.399 0.000 0.837 1122 S CB 2.089 65.550 63.200 0.435 0.000 1.124 1122 S HN 0.073 nan 8.310 nan 0.000 0.465 1123 F N 0.505 120.838 119.950 0.638 0.000 2.591 1123 F HA 0.493 5.015 4.527 -0.009 0.000 0.309 1123 F C -0.050 176.052 175.800 0.504 0.000 1.098 1123 F CA -0.576 57.654 58.000 0.384 0.000 0.937 1123 F CB 2.162 41.188 39.000 0.042 0.000 1.250 1123 F HN 0.889 nan 8.300 nan 0.000 0.447 1124 H N 2.670 121.874 119.070 0.224 0.000 2.762 1124 H HA 0.581 5.131 4.556 -0.009 0.000 0.310 1124 H C -1.578 173.792 175.328 0.071 0.000 1.004 1124 H CA -0.747 55.356 56.048 0.091 0.000 1.267 1124 H CB 1.347 30.955 29.762 -0.257 0.000 1.437 1124 H HN 0.456 nan 8.280 nan 0.000 0.498 1125 V N 7.943 127.976 119.914 0.199 0.000 2.372 1125 V HA -0.005 4.109 4.120 -0.010 0.000 0.261 1125 V C 1.031 177.047 176.094 -0.129 0.000 1.055 1125 V CA 0.172 62.462 62.300 -0.016 0.000 0.930 1125 V CB 0.765 32.646 31.823 0.096 0.000 1.031 1125 V HN 0.972 nan 8.190 nan 0.000 0.479 1126 M N 2.672 122.114 119.600 -0.263 0.000 2.325 1126 M HA 0.173 4.647 4.480 -0.010 0.000 0.265 1126 M C 0.392 176.642 176.300 -0.084 0.000 1.094 1126 M CA 1.361 56.500 55.300 -0.268 0.000 1.161 1126 M CB 0.392 32.813 32.600 -0.298 0.000 1.358 1126 M HN 0.607 nan 8.290 nan 0.000 0.446 1127 E N -0.586 119.608 120.200 -0.009 0.000 2.314 1127 E HA 0.569 4.913 4.350 -0.010 0.000 0.272 1127 E C -0.402 176.210 176.600 0.020 0.000 0.884 1127 E CA -0.480 55.914 56.400 -0.011 0.000 0.753 1127 E CB 2.148 31.838 29.700 -0.016 0.000 1.213 1127 E HN 0.272 nan 8.360 nan 0.000 0.432 1128 G N 0.888 109.595 108.800 -0.154 0.000 2.728 1128 G HA2 -0.232 3.722 3.960 -0.010 0.000 0.294 1128 G HA3 -0.232 3.722 3.960 -0.010 0.000 0.294 1128 G C -1.544 173.226 174.900 -0.218 0.000 1.342 1128 G CA -0.854 44.063 45.100 -0.304 0.000 0.866 1128 G HN 0.330 nan 8.290 nan 0.000 0.534 1129 Y N -1.101 119.118 120.300 -0.134 0.000 2.393 1129 Y HA 0.729 5.273 4.550 -0.009 0.000 0.341 1129 Y C 0.123 175.980 175.900 -0.071 0.000 0.988 1129 Y CA -0.450 57.665 58.100 0.025 0.000 1.078 1129 Y CB 1.831 40.265 38.460 -0.043 0.000 1.203 1129 Y HN 0.702 nan 8.280 nan 0.000 0.453 1130 W N 1.116 122.413 121.300 -0.005 0.000 2.975 1130 W HA 0.775 5.430 4.660 -0.009 0.000 0.342 1130 W C -1.514 174.853 176.519 -0.252 0.000 1.168 1130 W CA -1.036 56.225 57.345 -0.139 0.000 1.141 1130 W CB 1.187 30.545 29.460 -0.170 0.000 1.445 1130 W HN 0.093 nan 8.180 nan 0.000 0.560 1131 V N 3.202 123.064 119.914 -0.087 0.000 2.448 1131 V HA 0.400 4.514 4.120 -0.010 0.000 0.295 1131 V C -0.758 175.174 176.094 -0.270 0.000 1.025 1131 V CA -1.024 61.100 62.300 -0.293 0.000 0.859 1131 V CB 1.175 32.678 31.823 -0.533 0.000 0.988 1131 V HN 0.389 nan 8.190 nan 0.000 0.431 1132 L N 5.999 127.005 121.223 -0.362 0.000 2.307 1132 L HA 0.612 4.946 4.340 -0.010 0.000 0.282 1132 L C -1.155 175.560 176.870 -0.258 0.000 1.051 1132 L CA 0.181 54.832 54.840 -0.315 0.000 0.804 1132 L CB 0.857 42.550 42.059 -0.609 0.000 1.197 1132 L HN 0.543 nan 8.230 nan 0.000 0.431 1133 Y N 2.587 122.901 120.300 0.025 0.000 2.446 1133 Y HA 0.272 4.816 4.550 -0.010 0.000 0.345 1133 Y C 1.131 177.102 175.900 0.117 0.000 0.984 1133 Y CA -0.511 57.637 58.100 0.081 0.000 1.058 1133 Y CB 1.626 40.152 38.460 0.111 0.000 1.220 1133 Y HN 0.765 nan 8.280 nan 0.000 0.455 1134 E N 1.780 122.173 120.200 0.322 0.000 2.085 1134 E HA -0.134 4.210 4.350 -0.010 0.000 0.194 1134 E C -0.130 176.579 176.600 0.181 0.000 0.994 1134 E CA 1.238 57.808 56.400 0.285 0.000 0.801 1134 E CB 0.229 30.087 29.700 0.263 0.000 0.743 1134 E HN 0.436 nan 8.360 nan 0.000 0.453 1135 M N 0.256 119.946 119.600 0.150 0.000 2.664 1135 M HA 0.422 4.896 4.480 -0.010 0.000 0.314 1135 M C -2.402 173.844 176.300 -0.091 0.000 1.200 1135 M CA -2.957 52.362 55.300 0.031 0.000 0.916 1135 M CB 1.087 33.718 32.600 0.051 0.000 1.717 1135 M HN -0.253 nan 8.290 nan 0.000 0.470 1136 P HA 0.036 nan 4.420 nan 0.000 0.270 1136 P C -0.183 176.913 177.300 -0.340 0.000 1.221 1136 P CA 0.327 63.204 63.100 -0.372 0.000 0.788 1136 P CB 0.237 31.683 31.700 -0.423 0.000 0.904 1137 N N -0.120 118.252 118.700 -0.546 0.000 2.721 1137 N HA -0.238 4.497 4.740 -0.010 0.000 0.249 1137 N C -0.699 174.441 175.510 -0.617 0.000 1.072 1137 N CA 0.876 53.514 53.050 -0.687 0.000 0.710 1137 N CB -1.975 36.337 38.487 -0.292 0.000 0.993 1137 N HN 0.627 nan 8.380 nan 0.000 0.547 1138 Y N -2.823 117.205 120.300 -0.452 0.000 3.057 1138 Y HA -0.310 4.234 4.550 -0.010 0.000 0.192 1138 Y C 0.803 176.362 175.900 -0.569 0.000 1.448 1138 Y CA 0.409 57.838 58.100 -1.119 0.000 1.065 1138 Y CB -1.199 36.608 38.460 -1.088 0.000 1.369 1138 Y HN 0.217 nan 8.280 nan 0.000 0.460 1139 R N 0.213 120.671 120.500 -0.069 0.000 2.867 1139 R HA 0.779 5.114 4.340 -0.010 0.000 0.268 1139 R C 0.794 177.254 176.300 0.267 0.000 1.014 1139 R CA -0.369 55.808 56.100 0.128 0.000 0.946 1139 R CB 1.815 32.150 30.300 0.058 0.000 1.208 1139 R HN 0.602 nan 8.270 nan 0.000 0.477 1140 G N 1.298 110.277 108.800 0.297 0.000 2.542 1140 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.235 1140 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.235 1140 G C -0.776 174.378 174.900 0.423 0.000 1.286 1140 G CA -0.491 44.832 45.100 0.372 0.000 0.904 1140 G HN 0.521 nan 8.290 nan 0.000 0.577 1141 R N 0.717 121.416 120.500 0.331 0.000 2.590 1141 R HA 0.379 4.713 4.340 -0.010 0.000 0.274 1141 R C 0.236 176.375 176.300 -0.268 0.000 1.061 1141 R CA 0.371 56.542 56.100 0.119 0.000 1.081 1141 R CB 0.315 30.628 30.300 0.022 0.000 0.984 1141 R HN 0.613 nan 8.270 nan 0.000 0.448 1142 Q N 1.965 121.451 119.800 -0.523 0.000 2.365 1142 Q HA 0.414 4.748 4.340 -0.010 0.000 0.269 1142 Q C -1.463 174.036 176.000 -0.834 0.000 1.061 1142 Q CA -0.679 54.739 55.803 -0.642 0.000 0.816 1142 Q CB 2.326 30.857 28.738 -0.346 0.000 1.325 1142 Q HN 0.495 nan 8.270 nan 0.000 0.446 1143 Y N 0.680 120.860 120.300 -0.200 0.000 2.361 1143 Y HA 0.332 4.876 4.550 -0.009 0.000 0.328 1143 Y C -0.806 174.998 175.900 -0.161 0.000 1.044 1143 Y CA -1.049 57.003 58.100 -0.079 0.000 1.085 1143 Y CB 1.281 39.774 38.460 0.056 0.000 1.194 1143 Y HN 0.507 nan 8.280 nan 0.000 0.438 1144 L N 4.854 126.130 121.223 0.088 0.000 2.367 1144 L HA 0.416 4.750 4.340 -0.010 0.000 0.275 1144 L C -1.116 175.780 176.870 0.044 0.000 1.129 1144 L CA 0.118 54.996 54.840 0.065 0.000 0.839 1144 L CB 0.231 42.395 42.059 0.175 0.000 1.133 1144 L HN 0.594 nan 8.230 nan 0.000 0.453 1145 L N 6.646 127.845 121.223 -0.040 0.000 2.298 1145 L HA 0.551 4.885 4.340 -0.010 0.000 0.284 1145 L C 0.136 177.068 176.870 0.103 0.000 1.013 1145 L CA -0.584 54.163 54.840 -0.156 0.000 0.824 1145 L CB 1.114 42.919 42.059 -0.424 0.000 1.221 1145 L HN 0.689 nan 8.230 nan 0.000 0.418 1146 R N 2.825 123.477 120.500 0.253 0.000 2.691 1146 R HA 0.485 4.820 4.340 -0.010 0.000 0.259 1146 R C -2.440 173.852 176.300 -0.012 0.000 1.048 1146 R CA -2.008 54.097 56.100 0.008 0.000 1.086 1146 R CB 0.579 30.969 30.300 0.151 0.000 1.166 1146 R HN 0.261 nan 8.270 nan 0.000 0.526 1147 P HA 0.017 nan 4.420 nan 0.000 0.262 1147 P C -0.165 177.155 177.300 0.034 0.000 1.182 1147 P CA 0.838 63.879 63.100 -0.099 0.000 0.761 1147 P CB 0.499 32.103 31.700 -0.161 0.000 0.795 1148 G N 1.986 110.860 108.800 0.124 0.000 2.325 1148 G HA2 0.003 3.957 3.960 -0.010 0.000 0.285 1148 G HA3 0.003 3.957 3.960 -0.010 0.000 0.285 1148 G C -1.701 173.283 174.900 0.139 0.000 1.303 1148 G CA -0.732 44.419 45.100 0.085 0.000 0.970 1148 G HN 0.426 nan 8.290 nan 0.000 0.490 1149 E N -0.494 119.647 120.200 -0.098 0.000 2.183 1149 E HA 0.574 4.918 4.350 -0.010 0.000 0.271 1149 E C -1.529 174.941 176.600 -0.217 0.000 0.919 1149 E CA -0.531 55.904 56.400 0.058 0.000 0.781 1149 E CB 1.825 31.533 29.700 0.012 0.000 1.140 1149 E HN 0.393 nan 8.360 nan 0.000 0.402 1150 Y N 1.664 122.219 120.300 0.424 0.000 2.488 1150 Y HA 0.267 4.811 4.550 -0.009 0.000 0.330 1150 Y C 0.919 177.042 175.900 0.371 0.000 1.013 1150 Y CA -0.541 57.816 58.100 0.428 0.000 1.304 1150 Y CB 1.095 39.936 38.460 0.635 0.000 1.098 1150 Y HN 0.430 nan 8.280 nan 0.000 0.498 1151 R N 1.657 122.245 120.500 0.145 0.000 2.153 1151 R HA 0.084 4.418 4.340 -0.010 0.000 0.218 1151 R C 0.405 176.736 176.300 0.052 0.000 1.072 1151 R CA 0.776 56.811 56.100 -0.108 0.000 0.990 1151 R CB 0.336 30.494 30.300 -0.237 0.000 0.889 1151 R HN 0.629 nan 8.270 nan 0.000 0.452 1152 R N -1.636 118.927 120.500 0.105 0.000 2.741 1152 R HA -0.017 4.317 4.340 -0.010 0.000 0.276 1152 R C 0.127 176.117 176.300 -0.517 0.000 1.028 1152 R CA -0.720 55.337 56.100 -0.072 0.000 0.865 1152 R CB 0.094 30.294 30.300 -0.168 0.000 1.268 1152 R HN -0.033 nan 8.270 nan 0.000 0.475 1153 Y N -0.262 119.500 120.300 -0.897 0.000 2.315 1153 Y HA -0.040 4.504 4.550 -0.010 0.000 0.288 1153 Y C 1.385 176.479 175.900 -1.343 0.000 1.154 1153 Y CA 1.681 58.579 58.100 -2.004 0.000 1.229 1153 Y CB -0.981 36.732 38.460 -1.246 0.000 0.980 1153 Y HN 0.716 nan 8.280 nan 0.000 0.540 1154 H N 0.261 118.771 119.070 -0.934 0.000 2.421 1154 H HA -0.105 4.445 4.556 -0.009 0.000 0.298 1154 H C 1.357 176.523 175.328 -0.269 0.000 1.087 1154 H CA 1.679 57.425 56.048 -0.505 0.000 1.330 1154 H CB -0.247 29.239 29.762 -0.460 0.000 1.388 1154 H HN 0.384 nan 8.280 nan 0.000 0.526 1155 D N -0.257 120.086 120.400 -0.096 0.000 2.264 1155 D HA -0.117 4.517 4.640 -0.010 0.000 0.208 1155 D C 1.062 177.616 176.300 0.423 0.000 0.966 1155 D CA 0.880 54.979 54.000 0.164 0.000 0.864 1155 D CB -0.305 40.655 40.800 0.267 0.000 0.933 1155 D HN 0.755 nan 8.370 nan 0.000 0.499 1156 W N -0.733 120.702 121.300 0.224 0.000 2.966 1156 W HA 0.531 5.185 4.660 -0.009 0.000 0.406 1156 W C 0.907 177.452 176.519 0.043 0.000 1.027 1156 W CA -0.388 57.020 57.345 0.105 0.000 1.930 1156 W CB -0.427 28.925 29.460 -0.180 0.000 1.144 1156 W HN -0.026 nan 8.180 nan 0.000 0.626 1157 G N 0.804 109.646 108.800 0.069 0.000 2.176 1157 G HA2 -0.020 3.935 3.960 -0.010 0.000 0.252 1157 G HA3 -0.020 3.935 3.960 -0.010 0.000 0.252 1157 G C 0.339 175.275 174.900 0.059 0.000 1.024 1157 G CA -0.104 45.070 45.100 0.124 0.000 0.755 1157 G HN 0.927 nan 8.290 nan 0.000 0.507 1158 A N -0.449 122.195 122.820 -0.293 0.000 2.279 1158 A HA 0.829 5.143 4.320 -0.010 0.000 0.303 1158 A C 1.291 178.835 177.584 -0.067 0.000 1.108 1158 A CA -0.132 51.751 52.037 -0.256 0.000 0.830 1158 A CB 0.444 19.076 19.000 -0.613 0.000 1.106 1158 A HN 0.264 nan 8.150 nan 0.000 0.493 1159 M N 0.593 120.180 119.600 -0.022 0.000 2.541 1159 M HA 0.064 4.538 4.480 -0.010 0.000 0.252 1159 M C 0.181 176.322 176.300 -0.264 0.000 1.125 1159 M CA 0.743 56.026 55.300 -0.030 0.000 1.091 1159 M CB -1.370 31.240 32.600 0.017 0.000 1.420 1159 M HN 0.964 nan 8.290 nan 0.000 0.486 1160 N N -0.939 117.384 118.700 -0.628 0.000 3.344 1160 N HA 0.397 5.132 4.740 -0.010 0.000 0.296 1160 N C -0.332 174.416 175.510 -1.270 0.000 1.571 1160 N CA -0.267 52.009 53.050 -1.290 0.000 0.844 1160 N CB 0.379 38.548 38.487 -0.530 0.000 1.718 1160 N HN -0.151 nan 8.380 nan 0.000 0.589 1161 A N -1.038 121.264 122.820 -0.864 0.000 2.307 1161 A HA 0.198 4.513 4.320 -0.010 0.000 0.218 1161 A C 0.641 178.348 177.584 0.205 0.000 1.228 1161 A CA -0.165 51.773 52.037 -0.165 0.000 0.857 1161 A CB -0.711 18.270 19.000 -0.031 0.000 0.897 1161 A HN 0.555 nan 8.150 nan 0.000 0.495 1162 R N 0.884 121.453 120.500 0.116 0.000 2.404 1162 R HA 0.307 4.641 4.340 -0.010 0.000 0.315 1162 R C -0.671 175.805 176.300 0.293 0.000 1.032 1162 R CA 0.408 56.631 56.100 0.205 0.000 0.992 1162 R CB 0.089 30.472 30.300 0.138 0.000 0.959 1162 R HN 0.269 nan 8.270 nan 0.000 0.428 1163 V N 1.555 121.643 119.914 0.291 0.000 3.007 1163 V HA 0.809 4.924 4.120 -0.010 0.000 0.311 1163 V C 0.184 176.349 176.094 0.118 0.000 1.120 1163 V CA -0.128 62.313 62.300 0.235 0.000 0.980 1163 V CB 1.913 33.884 31.823 0.247 0.000 1.033 1163 V HN 0.758 nan 8.190 nan 0.000 0.429 1164 G N 1.335 110.153 108.800 0.030 0.000 2.535 1164 G HA2 0.561 4.515 3.960 -0.010 0.000 0.191 1164 G HA3 0.561 4.515 3.960 -0.010 0.000 0.191 1164 G C 0.222 174.995 174.900 -0.213 0.000 1.242 1164 G CA 0.673 45.700 45.100 -0.122 0.000 0.797 1164 G HN 1.459 nan 8.290 nan 0.000 0.863 1165 S N -0.948 114.710 115.700 -0.070 0.000 2.625 1165 S HA 0.791 5.255 4.470 -0.010 0.000 0.271 1165 S C -1.635 173.083 174.600 0.198 0.000 1.161 1165 S CA -0.726 57.452 58.200 -0.037 0.000 0.820 1165 S CB 2.182 65.245 63.200 -0.229 0.000 1.137 1165 S HN 0.240 nan 8.310 nan 0.000 0.470 1166 L N 0.859 122.258 121.223 0.293 0.000 2.505 1166 L HA 0.656 4.990 4.340 -0.010 0.000 0.266 1166 L C -0.871 176.248 176.870 0.414 0.000 0.954 1166 L CA -0.411 54.605 54.840 0.294 0.000 0.852 1166 L CB 2.120 44.233 42.059 0.091 0.000 1.282 1166 L HN 0.840 nan 8.230 nan 0.000 0.403 1167 R N 3.596 124.283 120.500 0.311 0.000 2.575 1167 R HA 0.527 4.861 4.340 -0.010 0.000 0.293 1167 R C -0.990 175.180 176.300 -0.216 0.000 0.983 1167 R CA -0.812 55.261 56.100 -0.044 0.000 0.887 1167 R CB 1.972 32.050 30.300 -0.369 0.000 1.184 1167 R HN 0.651 nan 8.270 nan 0.000 0.445 1168 R N 3.414 123.530 120.500 -0.640 0.000 2.543 1168 R HA 0.219 4.553 4.340 -0.010 0.000 0.277 1168 R C 0.051 175.888 176.300 -0.772 0.000 1.074 1168 R CA 0.020 55.401 56.100 -1.199 0.000 1.076 1168 R CB 0.580 29.785 30.300 -1.825 0.000 0.993 1168 R HN 0.454 nan 8.270 nan 0.000 0.459 1169 I N 5.295 125.525 120.570 -0.567 0.000 2.337 1169 I HA 0.171 4.335 4.170 -0.010 0.000 0.291 1169 I C 0.396 176.402 176.117 -0.184 0.000 1.046 1169 I CA 0.242 61.309 61.300 -0.388 0.000 1.324 1169 I CB 0.362 38.189 38.000 -0.289 0.000 1.409 1169 I HN 0.437 nan 8.210 nan 0.000 0.494 1170 M N 4.510 123.992 119.600 -0.198 0.000 2.484 1170 M HA 0.453 4.927 4.480 -0.010 0.000 0.289 1170 M C -1.517 174.715 176.300 -0.112 0.000 1.206 1170 M CA -1.047 54.188 55.300 -0.108 0.000 0.892 1170 M CB 2.122 34.653 32.600 -0.114 0.000 1.712 1170 M HN 0.357 nan 8.290 nan 0.000 0.462 1171 D N 2.138 122.545 120.400 0.012 0.000 2.389 1171 D HA 0.289 4.923 4.640 -0.010 0.000 0.247 1171 D C -0.599 175.776 176.300 0.125 0.000 1.128 1171 D CA 0.130 54.161 54.000 0.051 0.000 0.884 1171 D CB 0.646 41.519 40.800 0.122 0.000 1.194 1171 D HN 0.566 nan 8.370 nan 0.000 0.441 1172 F N 1.005 121.025 119.950 0.117 0.000 2.033 1172 F HA 0.302 4.825 4.527 -0.008 0.000 0.215 1172 F C 0.305 176.192 175.800 0.146 0.000 0.855 1172 F CA 0.213 58.206 58.000 -0.012 0.000 1.163 1172 F CB 0.214 39.159 39.000 -0.091 0.000 2.041 1172 F HN 0.571 nan 8.300 nan 0.000 0.590 1173 Y N 0.000 120.461 120.300 0.268 0.000 2.660 1173 Y HA 0.000 4.543 4.550 -0.011 0.000 0.201 1173 Y CA 0.000 58.170 58.100 0.116 0.000 1.940 1173 Y CB 0.000 38.518 38.460 0.097 0.000 1.050 1173 Y HN 0.000 nan 8.280 nan 0.000 0.758