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 1aro_1_L DATA FIRST_RESID 1002 DATA SEQUENCE RVQFKQREST DAIFVHCSAT KPSQNVGVRE IRQWHKEQGW LDVGYHFIIK DATA SEQUENCE RDGTVEAGRD EMAVGSHAKG YNHNSIGVCL VGGIDDKGKF DANFTPAQMQ DATA SEQUENCE SLRSLLVTLL AKYEGAVLRA HHEVAPKACP SFDLKRWWEK NELVTSDRG 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 1002 R HA 0.000 nan 4.340 nan 0.000 0.208 1002 R C 0.000 176.255 176.300 -0.075 0.000 0.893 1002 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 1002 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 1003 V N 2.440 122.286 119.914 -0.113 0.000 2.637 1003 V HA 0.396 4.517 4.120 0.001 0.000 0.296 1003 V C -0.544 175.350 176.094 -0.333 0.000 1.046 1003 V CA 0.236 62.396 62.300 -0.234 0.000 1.066 1003 V CB 1.320 32.969 31.823 -0.290 0.000 0.968 1003 V HN 0.358 nan 8.190 nan 0.000 0.483 1004 Q N 4.478 124.063 119.800 -0.357 0.000 2.274 1004 Q HA 0.532 4.872 4.340 0.001 0.000 0.260 1004 Q C -1.530 174.210 176.000 -0.433 0.000 0.974 1004 Q CA -0.441 55.196 55.803 -0.277 0.000 0.876 1004 Q CB 2.150 30.818 28.738 -0.117 0.000 1.297 1004 Q HN 0.793 nan 8.270 nan 0.000 0.446 1005 F N 0.695 120.644 119.950 -0.003 0.000 2.523 1005 F HA 0.420 4.947 4.527 0.000 0.000 0.329 1005 F C 0.586 176.390 175.800 0.006 0.000 1.061 1005 F CA -0.948 57.049 58.000 -0.006 0.000 0.967 1005 F CB 0.976 39.967 39.000 -0.015 0.000 1.218 1005 F HN 0.271 nan 8.300 nan 0.000 0.480 1006 K N 0.663 121.182 120.400 0.199 0.000 2.339 1006 K HA 0.036 4.356 4.320 0.001 0.000 0.260 1006 K C -0.469 176.204 176.600 0.121 0.000 0.989 1006 K CA -0.025 56.334 56.287 0.120 0.000 0.888 1006 K CB 0.221 32.777 32.500 0.095 0.000 0.983 1006 K HN 0.592 nan 8.250 nan 0.000 0.515 1007 Q N 1.033 120.887 119.800 0.089 0.000 2.274 1007 Q HA 0.212 4.552 4.340 0.001 0.000 0.260 1007 Q C -0.746 175.302 176.000 0.081 0.000 0.974 1007 Q CA -0.673 55.180 55.803 0.084 0.000 0.876 1007 Q CB 1.767 30.547 28.738 0.069 0.000 1.297 1007 Q HN 0.319 nan 8.270 nan 0.000 0.446 1008 R N 1.639 122.187 120.500 0.080 0.000 2.449 1008 R HA -0.002 4.339 4.340 0.001 0.000 0.296 1008 R C 0.452 176.802 176.300 0.083 0.000 1.047 1008 R CA 0.099 56.249 56.100 0.083 0.000 1.018 1008 R CB 0.430 30.764 30.300 0.057 0.000 0.962 1008 R HN 0.652 nan 8.270 nan 0.000 0.428 1009 E N 0.974 121.230 120.200 0.093 0.000 2.515 1009 E HA -0.084 4.266 4.350 0.001 0.000 0.201 1009 E C -0.100 176.549 176.600 0.082 0.000 1.071 1009 E CA 0.538 56.986 56.400 0.081 0.000 0.880 1009 E CB 0.127 29.874 29.700 0.078 0.000 0.828 1009 E HN 0.666 nan 8.360 nan 0.000 0.540 1010 S N -1.630 114.122 115.700 0.086 0.000 2.683 1010 S HA 0.166 4.636 4.470 0.001 0.000 0.278 1010 S C -0.749 173.886 174.600 0.057 0.000 1.059 1010 S CA -1.079 57.172 58.200 0.084 0.000 0.847 1010 S CB 1.788 65.034 63.200 0.077 0.000 1.078 1010 S HN -0.134 nan 8.310 nan 0.000 0.456 1011 T N 2.128 116.724 114.554 0.069 0.000 2.864 1011 T HA 0.502 4.852 4.350 0.001 0.000 0.310 1011 T C -0.605 174.078 174.700 -0.028 0.000 1.040 1011 T CA -0.547 61.535 62.100 -0.029 0.000 0.977 1011 T CB 1.066 69.849 68.868 -0.142 0.000 0.976 1011 T HN 0.615 nan 8.240 nan 0.000 0.459 1012 D N 1.583 121.943 120.400 -0.067 0.000 2.423 1012 D HA 0.337 4.978 4.640 0.001 0.000 0.208 1012 D C 0.750 176.958 176.300 -0.154 0.000 1.068 1012 D CA 0.161 54.115 54.000 -0.078 0.000 0.860 1012 D CB 0.929 41.695 40.800 -0.056 0.000 0.992 1012 D HN 0.591 nan 8.370 nan 0.000 0.504 1013 A N 0.353 123.056 122.820 -0.194 0.000 2.532 1013 A HA 0.779 5.099 4.320 0.001 0.000 0.290 1013 A C -1.378 176.038 177.584 -0.279 0.000 1.143 1013 A CA -0.573 51.263 52.037 -0.336 0.000 0.728 1013 A CB 1.616 20.294 19.000 -0.536 0.000 1.317 1013 A HN 0.018 nan 8.150 nan 0.000 0.414 1014 I N 0.998 121.336 120.570 -0.387 0.000 2.540 1014 I HA 0.296 4.467 4.170 0.001 0.000 0.280 1014 I C -1.574 174.408 176.117 -0.225 0.000 1.083 1014 I CA 0.056 61.230 61.300 -0.211 0.000 1.080 1014 I CB 1.145 39.004 38.000 -0.235 0.000 1.205 1014 I HN 0.477 nan 8.210 nan 0.000 0.459 1015 F N 5.037 124.982 119.950 -0.008 0.000 2.379 1015 F HA 0.534 5.061 4.527 0.001 0.000 0.332 1015 F C 0.375 176.194 175.800 0.032 0.000 1.096 1015 F CA -0.843 57.179 58.000 0.037 0.000 1.105 1015 F CB 1.483 40.590 39.000 0.179 0.000 1.189 1015 F HN -0.032 nan 8.300 nan 0.000 0.515 1016 V N 2.537 122.554 119.914 0.172 0.000 2.378 1016 V HA 0.336 4.456 4.120 0.001 0.000 0.288 1016 V C -0.528 175.629 176.094 0.104 0.000 1.016 1016 V CA -0.574 61.759 62.300 0.054 0.000 0.840 1016 V CB 1.036 32.809 31.823 -0.084 0.000 0.994 1016 V HN 0.789 nan 8.190 nan 0.000 0.431 1017 H N 3.323 122.393 119.070 0.001 0.000 3.117 1017 H HA 0.869 5.425 4.556 0.001 0.000 0.288 1017 H C -0.388 174.932 175.328 -0.014 0.000 1.604 1017 H CA -0.298 55.768 56.048 0.031 0.000 1.488 1017 H CB 1.967 31.817 29.762 0.146 0.000 1.813 1017 H HN 0.890 nan 8.280 nan 0.000 0.817 1018 C N 1.154 120.438 119.300 -0.026 0.000 3.018 1018 C HA 0.530 4.991 4.460 0.001 0.000 0.413 1018 C C -0.197 174.860 174.990 0.112 0.000 1.015 1018 C CA -0.564 58.492 59.018 0.065 0.000 1.233 1018 C CB -0.546 27.319 27.740 0.210 0.000 1.630 1018 C HN 0.943 nan 8.230 nan 0.000 0.532 1019 S N 2.448 118.254 115.700 0.178 0.000 2.553 1019 S HA 0.390 4.861 4.470 0.001 0.000 0.271 1019 S C 0.817 175.522 174.600 0.177 0.000 1.362 1019 S CA 0.291 58.626 58.200 0.226 0.000 1.010 1019 S CB 0.495 63.850 63.200 0.258 0.000 0.865 1019 S HN 2.374 nan 8.310 nan 0.000 0.543 1020 A N 1.054 123.965 122.820 0.152 0.000 3.012 1020 A HA 0.460 4.780 4.320 0.001 0.000 0.295 1020 A C 0.868 178.507 177.584 0.092 0.000 1.338 1020 A CA -0.238 51.861 52.037 0.103 0.000 0.981 1020 A CB -1.145 17.895 19.000 0.066 0.000 1.091 1020 A HN 0.985 nan 8.150 nan 0.000 0.602 1021 T N -2.068 112.561 114.554 0.125 0.000 2.922 1021 T HA 0.548 4.898 4.350 0.001 0.000 0.285 1021 T C -0.065 174.676 174.700 0.069 0.000 1.005 1021 T CA -0.619 61.549 62.100 0.113 0.000 1.061 1021 T CB 1.197 70.166 68.868 0.169 0.000 1.007 1021 T HN 0.358 nan 8.240 nan 0.000 0.502 1022 K N 2.001 122.430 120.400 0.049 0.000 2.090 1022 K HA 0.315 4.636 4.320 0.001 0.000 0.250 1022 K C -1.951 174.661 176.600 0.019 0.000 1.004 1022 K CA -2.219 54.079 56.287 0.018 0.000 0.919 1022 K CB 0.420 32.926 32.500 0.011 0.000 1.045 1022 K HN 0.271 nan 8.250 nan 0.000 0.471 1023 P HA -0.132 nan 4.420 nan 0.000 0.229 1023 P C 0.739 178.047 177.300 0.012 0.000 1.150 1023 P CA 1.141 64.239 63.100 -0.004 0.000 0.765 1023 P CB 0.258 31.943 31.700 -0.025 0.000 0.783 1024 S N -1.619 114.092 115.700 0.018 0.000 2.535 1024 S HA 0.086 4.556 4.470 0.001 0.000 0.214 1024 S C 0.682 175.305 174.600 0.037 0.000 0.980 1024 S CA -0.085 58.129 58.200 0.023 0.000 0.907 1024 S CB -0.340 62.871 63.200 0.018 0.000 0.790 1024 S HN 0.153 nan 8.310 nan 0.000 0.510 1025 Q N 2.343 122.173 119.800 0.051 0.000 2.390 1025 Q HA 0.282 4.622 4.340 0.001 0.000 0.249 1025 Q C -0.890 175.149 176.000 0.064 0.000 0.996 1025 Q CA -0.279 55.567 55.803 0.071 0.000 0.899 1025 Q CB 0.755 29.558 28.738 0.107 0.000 1.216 1025 Q HN 0.162 nan 8.270 nan 0.000 0.465 1026 N N 2.630 121.359 118.700 0.048 0.000 3.331 1026 N HA 0.076 4.816 4.740 0.001 0.000 0.303 1026 N C -0.485 175.040 175.510 0.024 0.000 1.326 1026 N CA -0.317 52.755 53.050 0.036 0.000 1.207 1026 N CB 0.251 38.753 38.487 0.025 0.000 1.477 1026 N HN 0.417 nan 8.380 nan 0.000 0.541 1027 V N -1.337 118.597 119.914 0.034 0.000 3.264 1027 V HA 0.935 5.055 4.120 0.001 0.000 0.304 1027 V C 0.978 177.052 176.094 -0.034 0.000 1.086 1027 V CA -0.200 62.095 62.300 -0.008 0.000 1.090 1027 V CB 1.045 32.879 31.823 0.019 0.000 1.112 1027 V HN 0.299 nan 8.190 nan 0.000 0.472 1028 G N -0.396 108.347 108.800 -0.094 0.000 2.846 1028 G HA2 0.440 4.400 3.960 0.001 0.000 0.299 1028 G HA3 0.440 4.400 3.960 0.001 0.000 0.299 1028 G C 0.227 175.046 174.900 -0.136 0.000 1.242 1028 G CA 0.090 45.139 45.100 -0.085 0.000 0.800 1028 G HN 1.069 nan 8.290 nan 0.000 0.538 1029 V N 0.525 120.377 119.914 -0.103 0.000 2.295 1029 V HA -0.102 4.018 4.120 0.001 0.000 0.246 1029 V C 2.771 178.766 176.094 -0.165 0.000 1.049 1029 V CA 3.015 65.247 62.300 -0.114 0.000 1.024 1029 V CB -0.558 31.223 31.823 -0.069 0.000 0.648 1029 V HN 0.732 nan 8.190 nan 0.000 0.447 1030 R N 0.015 120.427 120.500 -0.146 0.000 2.122 1030 R HA -0.219 4.121 4.340 0.001 0.000 0.236 1030 R C 2.322 178.458 176.300 -0.273 0.000 1.129 1030 R CA 2.513 58.518 56.100 -0.160 0.000 0.925 1030 R CB -0.510 29.718 30.300 -0.120 0.000 0.850 1030 R HN 0.731 nan 8.270 nan 0.000 0.431 1031 E N 0.758 120.740 120.200 -0.364 0.000 2.058 1031 E HA -0.211 4.140 4.350 0.001 0.000 0.194 1031 E C 2.134 178.057 176.600 -1.129 0.000 0.997 1031 E CA 1.076 57.058 56.400 -0.696 0.000 0.801 1031 E CB -0.444 28.904 29.700 -0.587 0.000 0.746 1031 E HN 0.427 nan 8.360 nan 0.000 0.450 1032 I N 1.291 121.393 120.570 -0.780 0.000 2.423 1032 I HA -0.190 3.981 4.170 0.001 0.000 0.254 1032 I C 2.577 178.365 176.117 -0.548 0.000 1.151 1032 I CA 1.034 61.922 61.300 -0.687 0.000 1.421 1032 I CB -1.001 36.836 38.000 -0.271 0.000 1.079 1032 I HN 0.136 nan 8.210 nan 0.000 0.431 1033 R N 0.324 120.587 120.500 -0.395 0.000 2.093 1033 R HA -0.124 4.217 4.340 0.001 0.000 0.224 1033 R C 2.264 178.506 176.300 -0.098 0.000 1.101 1033 R CA 0.767 56.738 56.100 -0.215 0.000 0.979 1033 R CB -0.003 30.224 30.300 -0.122 0.000 0.877 1033 R HN 0.246 nan 8.270 nan 0.000 0.441 1034 Q N 0.429 120.116 119.800 -0.187 0.000 2.030 1034 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 1034 Q C 1.798 177.924 176.000 0.211 0.000 0.986 1034 Q CA 2.098 57.884 55.803 -0.028 0.000 0.843 1034 Q CB -0.463 28.211 28.738 -0.107 0.000 0.904 1034 Q HN 0.468 nan 8.270 nan 0.000 0.420 1035 W N 0.132 121.446 121.300 0.022 0.000 2.285 1035 W HA -0.320 4.340 4.660 0.000 0.000 0.333 1035 W C 2.310 178.837 176.519 0.014 0.000 1.290 1035 W CA 0.810 58.176 57.345 0.036 0.000 1.234 1035 W CB -0.913 28.615 29.460 0.113 0.000 1.154 1035 W HN 0.401 nan 8.180 nan 0.000 0.463 1036 H N 0.032 119.155 119.070 0.087 0.000 2.325 1036 H HA -0.230 4.326 4.556 0.001 0.000 0.293 1036 H C 1.876 177.099 175.328 -0.174 0.000 1.106 1036 H CA 2.078 58.017 56.048 -0.181 0.000 1.247 1036 H CB -0.908 28.874 29.762 0.032 0.000 1.359 1036 H HN 0.145 nan 8.280 nan 0.000 0.488 1037 K N 0.796 121.267 120.400 0.119 0.000 2.044 1037 K HA -0.202 4.118 4.320 0.001 0.000 0.210 1037 K C 1.903 178.502 176.600 -0.001 0.000 1.049 1037 K CA 1.918 58.252 56.287 0.079 0.000 0.927 1037 K CB 0.006 32.556 32.500 0.082 0.000 0.713 1037 K HN 0.424 nan 8.250 nan 0.000 0.443 1038 E N 0.134 120.339 120.200 0.009 0.000 2.150 1038 E HA -0.209 4.141 4.350 0.001 0.000 0.193 1038 E C 1.830 178.336 176.600 -0.156 0.000 0.985 1038 E CA 0.822 57.203 56.400 -0.030 0.000 0.814 1038 E CB 0.051 29.766 29.700 0.026 0.000 0.752 1038 E HN 0.392 nan 8.360 nan 0.000 0.466 1039 Q N -0.095 119.512 119.800 -0.322 0.000 2.482 1039 Q HA -0.020 4.320 4.340 0.001 0.000 0.209 1039 Q C 0.429 175.992 176.000 -0.727 0.000 0.961 1039 Q CA 0.501 55.920 55.803 -0.640 0.000 0.945 1039 Q CB 0.182 28.245 28.738 -1.124 0.000 1.012 1039 Q HN 0.352 nan 8.270 nan 0.000 0.515 1040 G N 0.372 108.951 108.800 -0.367 0.000 2.171 1040 G HA2 -0.174 3.787 3.960 0.001 0.000 0.238 1040 G HA3 -0.174 3.787 3.960 0.001 0.000 0.238 1040 G C -0.900 174.149 174.900 0.248 0.000 1.039 1040 G CA 0.023 45.079 45.100 -0.073 0.000 0.759 1040 G HN 0.172 nan 8.290 nan 0.000 0.501 1041 W N -0.529 120.800 121.300 0.048 0.000 2.702 1041 W HA 0.629 5.289 4.660 0.001 0.000 0.331 1041 W C 1.010 177.594 176.519 0.107 0.000 1.049 1041 W CA -1.709 55.675 57.345 0.065 0.000 1.230 1041 W CB 0.493 29.972 29.460 0.033 0.000 1.408 1041 W HN -0.026 nan 8.180 nan 0.000 0.492 1042 L N 1.290 122.729 121.223 0.360 0.000 2.349 1042 L HA -0.145 4.195 4.340 0.001 0.000 0.220 1042 L C 0.523 177.575 176.870 0.302 0.000 1.130 1042 L CA 1.639 56.642 54.840 0.272 0.000 0.791 1042 L CB -0.306 41.886 42.059 0.222 0.000 0.918 1042 L HN 0.312 nan 8.230 nan 0.000 0.444 1043 D N -2.844 117.783 120.400 0.378 0.000 2.694 1043 D HA 0.085 4.726 4.640 0.001 0.000 0.260 1043 D C -1.151 175.301 176.300 0.253 0.000 1.250 1043 D CA -0.478 53.700 54.000 0.296 0.000 0.763 1043 D CB 1.825 42.855 40.800 0.384 0.000 1.311 1043 D HN -0.319 nan 8.370 nan 0.000 0.420 1044 V N 1.322 121.320 119.914 0.141 0.000 2.928 1044 V HA 0.363 4.483 4.120 0.001 0.000 0.307 1044 V C 1.439 177.580 176.094 0.079 0.000 1.105 1044 V CA 1.592 63.944 62.300 0.086 0.000 1.223 1044 V CB 1.169 32.953 31.823 -0.065 0.000 0.930 1044 V HN 0.704 nan 8.190 nan 0.000 0.499 1045 G N 4.756 113.682 108.800 0.209 0.000 2.985 1045 G HA2 0.074 4.034 3.960 0.001 0.000 0.209 1045 G HA3 0.074 4.034 3.960 0.001 0.000 0.209 1045 G C 0.049 174.752 174.900 -0.329 0.000 1.165 1045 G CA 0.006 45.015 45.100 -0.151 0.000 0.776 1045 G HN 0.662 nan 8.290 nan 0.000 0.541 1046 Y N -1.658 118.564 120.300 -0.130 0.000 2.534 1046 Y HA 0.521 5.072 4.550 0.000 0.000 0.329 1046 Y C 1.277 176.936 175.900 -0.402 0.000 1.154 1046 Y CA -0.813 57.149 58.100 -0.231 0.000 1.192 1046 Y CB 1.329 39.759 38.460 -0.050 0.000 1.275 1046 Y HN 0.073 nan 8.280 nan 0.000 0.491 1047 H N -0.497 118.591 119.070 0.030 0.000 2.406 1047 H HA 0.247 4.803 4.556 0.001 0.000 0.304 1047 H C -0.847 174.233 175.328 -0.413 0.000 1.042 1047 H CA 0.678 56.600 56.048 -0.210 0.000 1.360 1047 H CB 0.371 30.020 29.762 -0.188 0.000 1.448 1047 H HN 0.347 nan 8.280 nan 0.000 0.553 1048 F N 0.119 120.127 119.950 0.097 0.000 2.611 1048 F HA 0.445 4.972 4.527 0.001 0.000 0.324 1048 F C -0.514 175.259 175.800 -0.046 0.000 1.061 1048 F CA -1.479 56.537 58.000 0.027 0.000 0.954 1048 F CB 2.230 41.241 39.000 0.018 0.000 1.301 1048 F HN -0.115 nan 8.300 nan 0.000 0.482 1049 I N 0.338 120.984 120.570 0.127 0.000 2.692 1049 I HA 0.628 4.798 4.170 0.001 0.000 0.293 1049 I C -1.889 174.235 176.117 0.012 0.000 1.200 1049 I CA -0.786 60.502 61.300 -0.020 0.000 1.036 1049 I CB 2.357 40.310 38.000 -0.078 0.000 1.258 1049 I HN 0.505 nan 8.210 nan 0.000 0.421 1050 I N 5.875 126.430 120.570 -0.024 0.000 2.330 1050 I HA 0.365 4.535 4.170 0.001 0.000 0.286 1050 I C 0.168 176.287 176.117 0.003 0.000 1.025 1050 I CA -0.647 60.649 61.300 -0.007 0.000 1.197 1050 I CB 1.171 39.151 38.000 -0.034 0.000 1.358 1050 I HN 0.500 nan 8.210 nan 0.000 0.467 1051 K N 5.337 125.746 120.400 0.015 0.000 2.414 1051 K HA 0.163 4.483 4.320 0.001 0.000 0.272 1051 K C 1.007 177.631 176.600 0.039 0.000 0.993 1051 K CA -0.574 55.728 56.287 0.024 0.000 0.964 1051 K CB 0.859 33.370 32.500 0.018 0.000 0.925 1051 K HN 0.470 nan 8.250 nan 0.000 0.487 1052 R N 1.698 122.230 120.500 0.053 0.000 2.154 1052 R HA -0.222 4.119 4.340 0.001 0.000 0.248 1052 R C 1.519 177.846 176.300 0.045 0.000 1.155 1052 R CA 1.360 57.497 56.100 0.062 0.000 0.979 1052 R CB -0.514 29.819 30.300 0.054 0.000 0.869 1052 R HN 0.774 nan 8.270 nan 0.000 0.452 1053 D N -1.005 119.415 120.400 0.034 0.000 2.120 1053 D HA -0.170 4.470 4.640 0.001 0.000 0.191 1053 D C 1.379 177.696 176.300 0.029 0.000 0.994 1053 D CA 2.565 56.581 54.000 0.027 0.000 0.838 1053 D CB 0.046 40.860 40.800 0.023 0.000 0.976 1053 D HN 0.391 nan 8.370 nan 0.000 0.447 1054 G N -1.666 107.151 108.800 0.028 0.000 3.509 1054 G HA2 -0.118 3.843 3.960 0.001 0.000 0.220 1054 G HA3 -0.118 3.843 3.960 0.001 0.000 0.220 1054 G C 0.143 175.059 174.900 0.028 0.000 0.951 1054 G CA 0.350 45.467 45.100 0.028 0.000 0.844 1054 G HN 0.350 nan 8.290 nan 0.000 0.568 1055 T N 2.032 116.603 114.554 0.028 0.000 2.871 1055 T HA 0.382 4.732 4.350 0.001 0.000 0.296 1055 T C 0.381 175.105 174.700 0.039 0.000 0.998 1055 T CA 0.360 62.479 62.100 0.031 0.000 1.162 1055 T CB 1.899 70.782 68.868 0.025 0.000 0.947 1055 T HN 0.264 nan 8.240 nan 0.000 0.536 1056 V N 5.313 125.260 119.914 0.056 0.000 2.320 1056 V HA 0.192 4.312 4.120 0.001 0.000 0.265 1056 V C 0.556 176.716 176.094 0.109 0.000 1.048 1056 V CA -0.485 61.869 62.300 0.090 0.000 0.865 1056 V CB 0.376 32.264 31.823 0.108 0.000 1.043 1056 V HN 0.828 nan 8.190 nan 0.000 0.474 1057 E N 3.307 123.557 120.200 0.084 0.000 2.229 1057 E HA 0.575 4.926 4.350 0.001 0.000 0.283 1057 E C 0.123 176.756 176.600 0.054 0.000 1.030 1057 E CA -0.415 56.017 56.400 0.054 0.000 0.836 1057 E CB 1.645 31.354 29.700 0.014 0.000 1.068 1057 E HN 0.770 nan 8.360 nan 0.000 0.401 1058 A N 3.073 125.900 122.820 0.012 0.000 2.409 1058 A HA 0.479 4.800 4.320 0.001 0.000 0.262 1058 A C 0.628 178.139 177.584 -0.121 0.000 1.113 1058 A CA 0.156 52.127 52.037 -0.111 0.000 0.790 1058 A CB 0.763 19.699 19.000 -0.106 0.000 1.046 1058 A HN 0.756 nan 8.150 nan 0.000 0.496 1059 G N 1.659 110.349 108.800 -0.184 0.000 3.411 1059 G HA2 0.348 4.309 3.960 0.001 0.000 0.186 1059 G HA3 0.348 4.309 3.960 0.001 0.000 0.186 1059 G C 0.374 175.212 174.900 -0.103 0.000 1.766 1059 G CA -0.711 44.323 45.100 -0.110 0.000 0.971 1059 G HN 0.817 nan 8.290 nan 0.000 0.590 1060 R N 0.569 121.001 120.500 -0.113 0.000 2.827 1060 R HA 0.091 4.431 4.340 0.001 0.000 0.269 1060 R C -0.287 176.034 176.300 0.035 0.000 1.048 1060 R CA -0.335 55.743 56.100 -0.037 0.000 1.173 1060 R CB 0.255 30.459 30.300 -0.160 0.000 1.070 1060 R HN 0.416 nan 8.270 nan 0.000 0.498 1061 D N 1.709 122.164 120.400 0.092 0.000 2.533 1061 D HA -0.093 4.547 4.640 0.001 0.000 0.236 1061 D C 0.855 177.207 176.300 0.087 0.000 1.137 1061 D CA 0.579 54.620 54.000 0.068 0.000 0.867 1061 D CB 0.704 41.558 40.800 0.090 0.000 1.170 1061 D HN 0.427 nan 8.370 nan 0.000 0.474 1062 E N 2.337 122.518 120.200 -0.031 0.000 2.136 1062 E HA -0.225 4.126 4.350 0.001 0.000 0.208 1062 E C 0.885 177.374 176.600 -0.184 0.000 1.035 1062 E CA 0.999 57.328 56.400 -0.119 0.000 0.838 1062 E CB 0.013 29.736 29.700 0.039 0.000 0.748 1062 E HN 0.547 nan 8.360 nan 0.000 0.459 1063 M N 0.037 119.628 119.600 -0.016 0.000 3.242 1063 M HA 0.260 4.741 4.480 0.001 0.000 0.250 1063 M C -0.511 175.823 176.300 0.056 0.000 1.239 1063 M CA 0.068 55.379 55.300 0.018 0.000 1.205 1063 M CB 0.242 32.887 32.600 0.075 0.000 1.189 1063 M HN -0.092 nan 8.290 nan 0.000 0.531 1064 A N 0.467 123.344 122.820 0.096 0.000 2.393 1064 A HA 0.618 4.938 4.320 0.001 0.000 0.306 1064 A C -0.180 177.500 177.584 0.159 0.000 1.050 1064 A CA -0.614 51.518 52.037 0.158 0.000 0.724 1064 A CB 1.282 20.399 19.000 0.195 0.000 1.248 1064 A HN 0.121 nan 8.150 nan 0.000 0.424 1065 V N 2.812 122.776 119.914 0.083 0.000 2.555 1065 V HA 0.241 4.362 4.120 0.001 0.000 0.299 1065 V C 1.295 177.303 176.094 -0.144 0.000 1.012 1065 V CA 1.521 63.831 62.300 0.018 0.000 1.180 1065 V CB -0.111 31.728 31.823 0.026 0.000 0.887 1065 V HN 1.111 nan 8.190 nan 0.000 0.476 1066 G N 3.571 112.291 108.800 -0.133 0.000 2.702 1066 G HA2 0.534 4.494 3.960 0.001 0.000 0.254 1066 G HA3 0.534 4.494 3.960 0.001 0.000 0.254 1066 G C -0.271 174.415 174.900 -0.358 0.000 1.380 1066 G CA -0.179 44.705 45.100 -0.359 0.000 1.042 1066 G HN 0.703 nan 8.290 nan 0.000 0.557 1067 S N -0.704 114.736 115.700 -0.432 0.000 2.312 1067 S HA 0.369 4.839 4.470 0.001 0.000 0.173 1067 S C 0.141 174.495 174.600 -0.411 0.000 1.488 1067 S CA -0.541 57.319 58.200 -0.566 0.000 1.239 1067 S CB -0.271 62.261 63.200 -1.112 0.000 1.215 1067 S HN 0.877 nan 8.310 nan 0.000 0.438 1068 H N 1.468 120.268 119.070 -0.450 0.000 1.837 1068 H HA 0.500 5.056 4.556 0.001 0.000 0.168 1068 H C 0.171 175.181 175.328 -0.530 0.000 0.966 1068 H CA 0.468 56.234 56.048 -0.470 0.000 1.037 1068 H CB -0.006 29.577 29.762 -0.298 0.000 1.008 1068 H HN 0.452 nan 8.280 nan 0.000 0.340 1069 A N 2.755 124.627 122.820 -1.580 0.000 2.267 1069 A HA 0.464 4.785 4.320 0.001 0.000 0.315 1069 A C -0.502 176.730 177.584 -0.587 0.000 1.297 1069 A CA -0.728 50.669 52.037 -1.067 0.000 0.865 1069 A CB 0.742 18.762 19.000 -1.632 0.000 1.165 1069 A HN 0.352 nan 8.150 nan 0.000 0.513 1070 K N 1.177 121.393 120.400 -0.306 0.000 2.322 1070 K HA 0.475 4.795 4.320 0.001 0.000 0.283 1070 K C 1.002 177.415 176.600 -0.311 0.000 1.042 1070 K CA 0.641 56.776 56.287 -0.254 0.000 0.958 1070 K CB 0.858 33.251 32.500 -0.179 0.000 0.984 1070 K HN 1.407 nan 8.250 nan 0.000 0.473 1071 G N 2.026 110.693 108.800 -0.222 0.000 2.157 1071 G HA2 -0.253 3.707 3.960 0.001 0.000 0.248 1071 G HA3 -0.253 3.707 3.960 0.001 0.000 0.248 1071 G C -0.058 174.756 174.900 -0.143 0.000 0.979 1071 G CA -0.113 44.850 45.100 -0.229 0.000 0.650 1071 G HN 0.625 nan 8.290 nan 0.000 0.529 1072 Y N -0.425 119.843 120.300 -0.053 0.000 2.590 1072 Y HA 0.256 4.807 4.550 0.001 0.000 0.263 1072 Y C 1.889 177.658 175.900 -0.219 0.000 1.069 1072 Y CA -0.461 57.550 58.100 -0.148 0.000 1.242 1072 Y CB -0.332 37.976 38.460 -0.253 0.000 1.357 1072 Y HN 0.197 nan 8.280 nan 0.000 0.556 1073 N N 0.614 119.310 118.700 -0.007 0.000 2.205 1073 N HA -0.199 4.541 4.740 0.001 0.000 0.186 1073 N C 1.447 176.985 175.510 0.047 0.000 1.015 1073 N CA 1.867 54.930 53.050 0.022 0.000 0.862 1073 N CB -0.443 38.005 38.487 -0.065 0.000 0.986 1073 N HN 0.705 nan 8.380 nan 0.000 0.429 1074 H N 0.416 119.523 119.070 0.062 0.000 2.561 1074 H HA 0.057 4.613 4.556 0.001 0.000 0.278 1074 H C -0.050 175.328 175.328 0.085 0.000 1.014 1074 H CA 0.890 56.973 56.048 0.058 0.000 1.211 1074 H CB -0.219 29.569 29.762 0.043 0.000 1.365 1074 H HN 0.189 nan 8.280 nan 0.000 0.594 1075 N N 0.056 118.527 118.700 -0.382 0.000 2.679 1075 N HA 0.110 4.850 4.740 0.001 0.000 0.240 1075 N C -1.423 174.032 175.510 -0.092 0.000 1.537 1075 N CA 0.217 53.138 53.050 -0.215 0.000 0.793 1075 N CB 0.196 38.520 38.487 -0.272 0.000 1.391 1075 N HN 0.417 nan 8.380 nan 0.000 0.524 1076 S N -0.731 114.971 115.700 0.003 0.000 2.633 1076 S HA 0.530 5.000 4.470 0.001 0.000 0.271 1076 S C -1.330 173.276 174.600 0.009 0.000 1.112 1076 S CA -0.996 57.241 58.200 0.061 0.000 0.828 1076 S CB 0.671 64.096 63.200 0.376 0.000 1.086 1076 S HN 0.177 nan 8.310 nan 0.000 0.461 1077 I N 1.485 122.010 120.570 -0.075 0.000 2.359 1077 I HA 0.631 4.802 4.170 0.001 0.000 0.294 1077 I C 0.794 176.906 176.117 -0.008 0.000 0.987 1077 I CA -0.565 60.669 61.300 -0.110 0.000 1.225 1077 I CB 1.639 39.527 38.000 -0.188 0.000 1.366 1077 I HN 0.911 nan 8.210 nan 0.000 0.466 1078 G N 5.278 114.006 108.800 -0.120 0.000 2.379 1078 G HA2 0.616 4.577 3.960 0.001 0.000 0.327 1078 G HA3 0.616 4.577 3.960 0.001 0.000 0.327 1078 G C -0.961 174.053 174.900 0.190 0.000 1.145 1078 G CA -0.356 44.713 45.100 -0.052 0.000 0.905 1078 G HN 0.356 nan 8.290 nan 0.000 0.466 1079 V N 1.371 121.378 119.914 0.154 0.000 2.443 1079 V HA 0.325 4.445 4.120 0.001 0.000 0.293 1079 V C -0.258 175.757 176.094 -0.132 0.000 1.021 1079 V CA -1.029 61.297 62.300 0.042 0.000 0.848 1079 V CB 1.299 33.131 31.823 0.015 0.000 0.998 1079 V HN 0.852 nan 8.190 nan 0.000 0.424 1080 C N 6.832 125.876 119.300 -0.427 0.000 2.307 1080 C HA 0.633 5.093 4.460 0.001 0.000 0.340 1080 C C 0.102 174.930 174.990 -0.270 0.000 1.275 1080 C CA -0.524 58.157 59.018 -0.561 0.000 1.811 1080 C CB -0.369 26.539 27.740 -1.386 0.000 2.372 1080 C HN 0.862 nan 8.230 nan 0.000 0.531 1081 L N 6.814 127.926 121.223 -0.185 0.000 2.260 1081 L HA 0.339 4.679 4.340 0.001 0.000 0.289 1081 L C 0.016 176.913 176.870 0.045 0.000 1.057 1081 L CA -0.384 54.355 54.840 -0.169 0.000 0.811 1081 L CB 1.321 43.064 42.059 -0.526 0.000 1.184 1081 L HN 0.450 nan 8.230 nan 0.000 0.429 1082 V N 4.079 124.040 119.914 0.078 0.000 2.540 1082 V HA 0.463 4.583 4.120 0.001 0.000 0.297 1082 V C 0.844 177.108 176.094 0.282 0.000 1.024 1082 V CA 0.652 63.039 62.300 0.146 0.000 1.105 1082 V CB 0.037 31.915 31.823 0.093 0.000 0.938 1082 V HN 1.050 nan 8.190 nan 0.000 0.482 1083 G N 3.516 112.475 108.800 0.265 0.000 2.555 1083 G HA2 0.478 4.438 3.960 0.001 0.000 0.686 1083 G HA3 0.478 4.438 3.960 0.001 0.000 0.686 1083 G C 0.259 175.302 174.900 0.237 0.000 1.275 1083 G CA -0.453 44.762 45.100 0.192 0.000 0.871 1083 G HN 1.879 nan 8.290 nan 0.000 0.603 1084 G N -1.329 107.422 108.800 -0.082 0.000 2.456 1084 G HA2 0.263 4.223 3.960 0.001 0.000 0.208 1084 G HA3 0.263 4.223 3.960 0.001 0.000 0.208 1084 G C -0.062 174.856 174.900 0.030 0.000 1.004 1084 G CA 0.331 45.400 45.100 -0.051 0.000 0.791 1084 G HN 1.512 nan 8.290 nan 0.000 0.537 1085 I N 1.247 121.812 120.570 -0.008 0.000 2.607 1085 I HA 0.306 4.476 4.170 0.001 0.000 0.290 1085 I C -0.931 175.167 176.117 -0.032 0.000 1.129 1085 I CA -0.830 60.476 61.300 0.009 0.000 1.042 1085 I CB 1.985 40.006 38.000 0.036 0.000 1.242 1085 I HN 0.032 nan 8.210 nan 0.000 0.421 1086 D N 4.555 124.926 120.400 -0.047 0.000 2.368 1086 D HA 0.005 4.645 4.640 0.001 0.000 0.240 1086 D C -0.564 175.710 176.300 -0.042 0.000 1.169 1086 D CA 0.199 54.163 54.000 -0.059 0.000 0.906 1086 D CB 0.978 41.730 40.800 -0.079 0.000 1.187 1086 D HN 0.412 nan 8.370 nan 0.000 0.435 1087 D N 2.333 122.710 120.400 -0.039 0.000 2.483 1087 D HA 0.047 4.687 4.640 0.001 0.000 0.261 1087 D C -0.368 175.914 176.300 -0.030 0.000 1.318 1087 D CA 0.419 54.402 54.000 -0.028 0.000 1.201 1087 D CB -0.306 40.478 40.800 -0.025 0.000 1.127 1087 D HN 0.183 nan 8.370 nan 0.000 0.519 1088 K N 0.952 121.335 120.400 -0.028 0.000 5.946 1088 K HA 0.033 4.354 4.320 0.001 0.000 0.541 1088 K C 0.326 176.902 176.600 -0.040 0.000 1.298 1088 K CA 0.787 57.056 56.287 -0.029 0.000 1.487 1088 K CB -1.300 31.185 32.500 -0.026 0.000 1.783 1088 K HN 0.641 nan 8.250 nan 0.000 0.380 1089 G N 0.021 108.794 108.800 -0.046 0.000 2.593 1089 G HA2 0.406 4.366 3.960 0.001 0.000 0.103 1089 G HA3 0.406 4.366 3.960 0.001 0.000 0.103 1089 G C -1.252 173.603 174.900 -0.075 0.000 1.103 1089 G CA -0.664 44.396 45.100 -0.067 0.000 1.109 1089 G HN 0.142 nan 8.290 nan 0.000 0.516 1090 K N -0.506 119.814 120.400 -0.133 0.000 2.149 1090 K HA 0.612 4.933 4.320 0.001 0.000 0.241 1090 K C -0.185 176.320 176.600 -0.159 0.000 1.083 1090 K CA -0.959 55.238 56.287 -0.150 0.000 0.885 1090 K CB -0.051 32.291 32.500 -0.264 0.000 1.374 1090 K HN 0.701 nan 8.250 nan 0.000 0.511 1091 F N 0.989 120.943 119.950 0.008 0.000 2.623 1091 F HA 0.211 4.739 4.527 0.001 0.000 0.386 1091 F C -0.012 175.790 175.800 0.003 0.000 1.068 1091 F CA -0.491 57.519 58.000 0.017 0.000 1.265 1091 F CB 0.004 39.031 39.000 0.044 0.000 1.026 1091 F HN 0.279 nan 8.300 nan 0.000 0.568 1092 D N 3.315 123.800 120.400 0.141 0.000 2.365 1092 D HA 0.379 5.020 4.640 0.001 0.000 0.235 1092 D C -0.518 175.737 176.300 -0.076 0.000 1.368 1092 D CA -0.370 53.648 54.000 0.029 0.000 1.001 1092 D CB 1.274 42.033 40.800 -0.069 0.000 1.364 1092 D HN 0.910 nan 8.370 nan 0.000 0.577 1093 A N 3.922 126.756 122.820 0.023 0.000 3.196 1093 A HA 0.024 4.345 4.320 0.001 0.000 0.275 1093 A C 0.760 178.156 177.584 -0.313 0.000 2.036 1093 A CA 0.173 52.154 52.037 -0.093 0.000 1.503 1093 A CB -1.202 17.892 19.000 0.157 0.000 0.918 1093 A HN 0.600 nan 8.150 nan 0.000 0.599 1094 N N -0.573 117.791 118.700 -0.561 0.000 2.295 1094 N HA 0.227 4.967 4.740 0.001 0.000 0.221 1094 N C -0.565 174.731 175.510 -0.356 0.000 1.129 1094 N CA -0.530 52.303 53.050 -0.362 0.000 0.836 1094 N CB -0.251 38.084 38.487 -0.253 0.000 1.040 1094 N HN 0.314 nan 8.380 nan 0.000 0.494 1095 F N 0.800 120.713 119.950 -0.063 0.000 2.553 1095 F HA 0.124 4.652 4.527 0.001 0.000 0.356 1095 F C 1.377 177.124 175.800 -0.089 0.000 1.142 1095 F CA -0.481 57.466 58.000 -0.089 0.000 1.322 1095 F CB 0.020 38.918 39.000 -0.171 0.000 1.126 1095 F HN -0.105 nan 8.300 nan 0.000 0.599 1096 T N 4.432 119.055 114.554 0.116 0.000 2.918 1096 T HA 0.081 4.432 4.350 0.001 0.000 0.302 1096 T C -1.567 173.161 174.700 0.046 0.000 1.045 1096 T CA -0.772 61.361 62.100 0.056 0.000 1.114 1096 T CB 1.037 69.936 68.868 0.051 0.000 0.965 1096 T HN 0.361 nan 8.240 nan 0.000 0.540 1097 P HA 0.025 nan 4.420 nan 0.000 0.221 1097 P C 1.154 178.487 177.300 0.054 0.000 1.150 1097 P CA 0.457 63.587 63.100 0.050 0.000 0.800 1097 P CB 0.080 31.808 31.700 0.046 0.000 0.787 1098 A N -0.489 122.357 122.820 0.043 0.000 2.067 1098 A HA -0.165 4.156 4.320 0.001 0.000 0.217 1098 A C 2.206 179.814 177.584 0.040 0.000 1.156 1098 A CA 1.091 53.152 52.037 0.041 0.000 0.683 1098 A CB -1.008 18.012 19.000 0.033 0.000 0.808 1098 A HN 0.174 nan 8.150 nan 0.000 0.455 1099 Q N -1.453 118.368 119.800 0.035 0.000 2.398 1099 Q HA 0.067 4.408 4.340 0.001 0.000 0.204 1099 Q C 1.468 177.456 176.000 -0.020 0.000 0.932 1099 Q CA 0.400 56.213 55.803 0.017 0.000 0.916 1099 Q CB 0.041 28.802 28.738 0.038 0.000 1.024 1099 Q HN 0.493 nan 8.270 nan 0.000 0.504 1100 M N -0.393 119.206 119.600 -0.001 0.000 2.435 1100 M HA -0.008 4.473 4.480 0.001 0.000 0.265 1100 M C 1.629 178.060 176.300 0.218 0.000 1.104 1100 M CA 1.058 56.357 55.300 -0.003 0.000 1.140 1100 M CB -0.283 32.315 32.600 -0.003 0.000 1.372 1100 M HN 0.230 nan 8.290 nan 0.000 0.456 1101 Q N -0.444 119.450 119.800 0.158 0.000 2.172 1101 Q HA -0.064 4.277 4.340 0.001 0.000 0.200 1101 Q C 2.187 178.259 176.000 0.121 0.000 0.964 1101 Q CA 1.415 57.306 55.803 0.146 0.000 0.855 1101 Q CB 0.129 28.918 28.738 0.085 0.000 0.918 1101 Q HN 0.405 nan 8.270 nan 0.000 0.444 1102 S N 1.023 116.772 115.700 0.082 0.000 2.356 1102 S HA -0.145 4.326 4.470 0.001 0.000 0.223 1102 S C 1.769 176.409 174.600 0.066 0.000 1.032 1102 S CA 0.929 59.162 58.200 0.055 0.000 1.005 1102 S CB -0.276 62.942 63.200 0.029 0.000 0.867 1102 S HN 0.260 nan 8.310 nan 0.000 0.449 1103 L N 2.116 123.386 121.223 0.079 0.000 2.131 1103 L HA -0.013 4.327 4.340 0.001 0.000 0.210 1103 L C 2.191 179.234 176.870 0.288 0.000 1.092 1103 L CA 1.657 56.563 54.840 0.109 0.000 0.759 1103 L CB -0.714 41.350 42.059 0.009 0.000 0.903 1103 L HN 0.101 nan 8.230 nan 0.000 0.435 1104 R N 0.043 120.777 120.500 0.391 0.000 2.082 1104 R HA -0.162 4.179 4.340 0.001 0.000 0.234 1104 R C 2.535 178.954 176.300 0.199 0.000 1.136 1104 R CA 2.270 58.581 56.100 0.352 0.000 0.935 1104 R CB -0.987 29.434 30.300 0.202 0.000 0.842 1104 R HN 0.648 nan 8.270 nan 0.000 0.430 1105 S N 0.536 116.303 115.700 0.113 0.000 2.368 1105 S HA -0.172 4.298 4.470 0.001 0.000 0.225 1105 S C 1.992 176.621 174.600 0.049 0.000 1.030 1105 S CA 1.214 59.452 58.200 0.064 0.000 0.999 1105 S CB -0.846 62.377 63.200 0.039 0.000 0.844 1105 S HN 0.333 nan 8.310 nan 0.000 0.459 1106 L N 1.816 123.049 121.223 0.017 0.000 1.971 1106 L HA -0.028 4.312 4.340 0.001 0.000 0.215 1106 L C 2.415 179.254 176.870 -0.051 0.000 1.072 1106 L CA 1.723 56.514 54.840 -0.082 0.000 0.758 1106 L CB -0.869 41.081 42.059 -0.181 0.000 0.889 1106 L HN 0.367 nan 8.230 nan 0.000 0.433 1107 L N -1.564 119.681 121.223 0.037 0.000 2.013 1107 L HA -0.286 4.054 4.340 0.001 0.000 0.212 1107 L C 2.425 179.370 176.870 0.126 0.000 1.073 1107 L CA 1.558 56.438 54.840 0.066 0.000 0.753 1107 L CB -0.783 41.392 42.059 0.194 0.000 0.890 1107 L HN 0.195 nan 8.230 nan 0.000 0.432 1108 V N -0.736 119.302 119.914 0.206 0.000 2.233 1108 V HA -0.333 3.787 4.120 0.001 0.000 0.247 1108 V C 2.519 178.669 176.094 0.092 0.000 1.050 1108 V CA 2.448 64.854 62.300 0.175 0.000 1.010 1108 V CB -0.922 30.971 31.823 0.116 0.000 0.637 1108 V HN 0.481 nan 8.190 nan 0.000 0.444 1109 T N 0.685 115.273 114.554 0.058 0.000 2.565 1109 T HA -0.270 4.080 4.350 0.001 0.000 0.265 1109 T C 1.861 176.601 174.700 0.067 0.000 1.082 1109 T CA 2.273 64.399 62.100 0.043 0.000 1.173 1109 T CB -0.492 68.387 68.868 0.018 0.000 0.864 1109 T HN 0.292 nan 8.240 nan 0.000 0.425 1110 L N 0.279 121.531 121.223 0.049 0.000 2.013 1110 L HA -0.121 4.220 4.340 0.001 0.000 0.212 1110 L C 2.586 179.555 176.870 0.165 0.000 1.073 1110 L CA 1.375 56.283 54.840 0.114 0.000 0.753 1110 L CB -0.650 41.378 42.059 -0.052 0.000 0.890 1110 L HN 0.280 nan 8.230 nan 0.000 0.432 1111 L N -0.711 120.552 121.223 0.067 0.000 2.353 1111 L HA -0.162 4.178 4.340 0.001 0.000 0.220 1111 L C 2.630 179.548 176.870 0.080 0.000 1.133 1111 L CA 0.762 55.636 54.840 0.057 0.000 0.798 1111 L CB -0.502 41.570 42.059 0.022 0.000 0.922 1111 L HN 0.260 nan 8.230 nan 0.000 0.445 1112 A N -0.149 122.718 122.820 0.078 0.000 1.911 1112 A HA -0.134 4.186 4.320 0.001 0.000 0.212 1112 A C 2.257 179.851 177.584 0.017 0.000 1.189 1112 A CA 0.817 52.881 52.037 0.045 0.000 0.639 1112 A CB -0.169 18.853 19.000 0.035 0.000 0.839 1112 A HN 0.268 nan 8.150 nan 0.000 0.449 1113 K N -1.639 118.775 120.400 0.023 0.000 2.525 1113 K HA -0.004 4.316 4.320 0.001 0.000 0.192 1113 K C -0.737 175.640 176.600 -0.372 0.000 1.029 1113 K CA 0.479 56.685 56.287 -0.135 0.000 1.029 1113 K CB -0.087 32.340 32.500 -0.120 0.000 0.814 1113 K HN 0.499 nan 8.250 nan 0.000 0.503 1114 Y N 1.443 121.730 120.300 -0.020 0.000 2.555 1114 Y HA 0.220 4.770 4.550 0.001 0.000 0.317 1114 Y C -1.091 174.792 175.900 -0.028 0.000 0.928 1114 Y CA -0.972 57.112 58.100 -0.026 0.000 1.116 1114 Y CB 0.461 38.898 38.460 -0.038 0.000 1.169 1114 Y HN 0.005 nan 8.280 nan 0.000 0.627 1115 E N 1.036 121.263 120.200 0.045 0.000 3.434 1115 E HA -0.008 4.342 4.350 0.001 0.000 0.248 1115 E C 1.196 177.816 176.600 0.034 0.000 0.895 1115 E CA 1.675 58.093 56.400 0.029 0.000 0.953 1115 E CB -0.040 29.662 29.700 0.003 0.000 0.893 1115 E HN 0.899 nan 8.360 nan 0.000 0.570 1116 G N 2.159 110.973 108.800 0.023 0.000 2.307 1116 G HA2 -0.271 3.690 3.960 0.001 0.000 0.210 1116 G HA3 -0.271 3.690 3.960 0.001 0.000 0.210 1116 G C 0.448 175.341 174.900 -0.012 0.000 1.005 1116 G CA -0.250 44.854 45.100 0.007 0.000 0.634 1116 G HN 0.896 nan 8.290 nan 0.000 0.496 1117 A N 0.364 123.188 122.820 0.006 0.000 2.565 1117 A HA 0.523 4.844 4.320 0.001 0.000 0.237 1117 A C 0.492 178.013 177.584 -0.105 0.000 1.053 1117 A CA 1.079 53.088 52.037 -0.045 0.000 0.755 1117 A CB 0.557 19.548 19.000 -0.016 0.000 0.980 1117 A HN 1.243 nan 8.150 nan 0.000 0.506 1118 V N 3.631 123.441 119.914 -0.173 0.000 2.513 1118 V HA 0.317 4.438 4.120 0.001 0.000 0.299 1118 V C -0.118 175.781 176.094 -0.326 0.000 1.035 1118 V CA -0.680 61.486 62.300 -0.223 0.000 0.889 1118 V CB 1.554 33.249 31.823 -0.212 0.000 0.988 1118 V HN 0.829 nan 8.190 nan 0.000 0.440 1119 L N 6.632 127.643 121.223 -0.354 0.000 2.313 1119 L HA 0.508 4.848 4.340 0.001 0.000 0.282 1119 L C 0.225 176.846 176.870 -0.416 0.000 1.092 1119 L CA 0.778 55.359 54.840 -0.431 0.000 0.831 1119 L CB 0.138 41.840 42.059 -0.594 0.000 1.159 1119 L HN 0.660 nan 8.230 nan 0.000 0.442 1120 R N 3.209 123.421 120.500 -0.479 0.000 3.045 1120 R HA 0.974 5.314 4.340 0.001 0.000 0.245 1120 R C -1.422 174.697 176.300 -0.300 0.000 1.333 1120 R CA -0.940 54.884 56.100 -0.461 0.000 1.036 1120 R CB 1.501 31.316 30.300 -0.808 0.000 1.340 1120 R HN 0.668 nan 8.270 nan 0.000 0.488 1121 A N -0.334 122.373 122.820 -0.189 0.000 2.488 1121 A HA 0.330 4.650 4.320 0.001 0.000 0.298 1121 A C -0.590 177.016 177.584 0.036 0.000 1.044 1121 A CA -0.560 51.374 52.037 -0.170 0.000 0.693 1121 A CB 1.260 19.943 19.000 -0.528 0.000 1.272 1121 A HN 0.936 nan 8.150 nan 0.000 0.402 1122 H N 1.243 120.358 119.070 0.075 0.000 2.387 1122 H HA -0.154 4.402 4.556 0.001 0.000 0.299 1122 H C 1.505 176.903 175.328 0.116 0.000 1.090 1122 H CA 2.822 58.985 56.048 0.191 0.000 1.332 1122 H CB -0.017 29.985 29.762 0.400 0.000 1.386 1122 H HN 0.912 nan 8.280 nan 0.000 0.516 1123 H N -0.941 118.188 119.070 0.097 0.000 2.682 1123 H HA 0.125 4.681 4.556 0.001 0.000 0.293 1123 H C 1.115 176.425 175.328 -0.030 0.000 1.080 1123 H CA 0.598 56.635 56.048 -0.019 0.000 1.189 1123 H CB -0.527 29.188 29.762 -0.079 0.000 1.311 1123 H HN 0.609 nan 8.280 nan 0.000 0.599 1124 E N 0.149 120.418 120.200 0.115 0.000 2.601 1124 E HA 0.164 4.514 4.350 0.001 0.000 0.219 1124 E C -0.229 176.419 176.600 0.080 0.000 0.964 1124 E CA 0.189 56.659 56.400 0.116 0.000 1.050 1124 E CB 0.691 30.421 29.700 0.049 0.000 1.068 1124 E HN 0.321 nan 8.360 nan 0.000 0.496 1125 V N 0.328 120.260 119.914 0.031 0.000 3.699 1125 V HA 0.422 4.542 4.120 0.001 0.000 0.323 1125 V C -0.298 175.721 176.094 -0.125 0.000 1.574 1125 V CA 0.193 62.507 62.300 0.024 0.000 1.240 1125 V CB 0.996 32.946 31.823 0.213 0.000 1.014 1125 V HN 0.251 nan 8.190 nan 0.000 0.469 1126 A N 1.065 123.787 122.820 -0.163 0.000 2.486 1126 A HA 0.808 5.128 4.320 0.001 0.000 0.300 1126 A C -2.453 175.108 177.584 -0.038 0.000 1.048 1126 A CA -1.234 50.699 52.037 -0.173 0.000 0.696 1126 A CB 1.572 20.317 19.000 -0.425 0.000 1.278 1126 A HN -0.014 nan 8.150 nan 0.000 0.405 1127 P HA 0.016 nan 4.420 nan 0.000 0.251 1127 P C -0.063 177.259 177.300 0.038 0.000 1.251 1127 P CA 0.703 63.811 63.100 0.013 0.000 0.763 1127 P CB -0.038 31.669 31.700 0.012 0.000 1.067 1128 K N 0.339 120.779 120.400 0.068 0.000 2.210 1128 K HA 0.597 4.918 4.320 0.001 0.000 0.236 1128 K C 0.503 177.146 176.600 0.072 0.000 1.016 1128 K CA -0.809 55.536 56.287 0.097 0.000 0.913 1128 K CB 0.532 33.138 32.500 0.178 0.000 1.141 1128 K HN -0.265 nan 8.250 nan 0.000 0.462 1129 A N 0.657 123.498 122.820 0.035 0.000 3.282 1129 A HA 0.283 4.603 4.320 0.001 0.000 0.287 1129 A C -0.632 176.949 177.584 -0.005 0.000 1.366 1129 A CA -0.472 51.524 52.037 -0.068 0.000 1.069 1129 A CB -0.585 18.308 19.000 -0.178 0.000 1.109 1129 A HN 0.501 nan 8.150 nan 0.000 0.638 1130 C N 1.096 120.418 119.300 0.036 0.000 2.411 1130 C HA 0.511 4.972 4.460 0.001 0.000 0.330 1130 C C -1.133 173.808 174.990 -0.081 0.000 1.224 1130 C CA -1.013 57.946 59.018 -0.099 0.000 1.770 1130 C CB 1.908 29.315 27.740 -0.555 0.000 2.297 1130 C HN 0.591 nan 8.230 nan 0.000 0.507 1131 P HA -0.037 nan 4.420 nan 0.000 0.245 1131 P C 0.703 178.015 177.300 0.020 0.000 1.212 1131 P CA 1.550 64.508 63.100 -0.238 0.000 0.774 1131 P CB 0.265 31.591 31.700 -0.623 0.000 0.999 1132 S N -2.260 113.475 115.700 0.059 0.000 2.488 1132 S HA -0.171 4.299 4.470 0.001 0.000 0.258 1132 S C 0.018 174.729 174.600 0.185 0.000 1.281 1132 S CA 0.515 58.776 58.200 0.101 0.000 1.334 1132 S CB -2.997 60.377 63.200 0.290 0.000 1.647 1132 S HN 0.318 nan 8.310 nan 0.000 0.635 1133 F N 0.752 120.852 119.950 0.250 0.000 2.593 1133 F HA 0.803 5.331 4.527 0.000 0.000 0.320 1133 F C -0.283 175.682 175.800 0.276 0.000 1.060 1133 F CA -1.171 56.966 58.000 0.228 0.000 0.940 1133 F CB 0.670 39.824 39.000 0.256 0.000 1.268 1133 F HN 0.027 nan 8.300 nan 0.000 0.475 1134 D N 2.645 123.353 120.400 0.513 0.000 2.363 1134 D HA 0.015 4.655 4.640 0.001 0.000 0.263 1134 D C 0.598 177.265 176.300 0.612 0.000 1.258 1134 D CA 0.194 54.439 54.000 0.408 0.000 0.907 1134 D CB 1.061 42.035 40.800 0.291 0.000 1.107 1134 D HN 0.750 nan 8.370 nan 0.000 0.495 1135 L N 5.997 127.481 121.223 0.435 0.000 1.993 1135 L HA -0.064 4.276 4.340 0.001 0.000 0.206 1135 L C 2.422 179.602 176.870 0.516 0.000 1.074 1135 L CA 1.615 56.781 54.840 0.544 0.000 0.746 1135 L CB -0.558 41.618 42.059 0.196 0.000 0.896 1135 L HN 0.423 nan 8.230 nan 0.000 0.435 1136 K N -1.079 119.509 120.400 0.314 0.000 2.293 1136 K HA -0.283 4.038 4.320 0.001 0.000 0.204 1136 K C 2.221 178.992 176.600 0.285 0.000 1.045 1136 K CA 1.414 57.866 56.287 0.275 0.000 0.933 1136 K CB -0.013 32.588 32.500 0.168 0.000 0.736 1136 K HN 0.097 nan 8.250 nan 0.000 0.463 1137 R N -0.443 120.239 120.500 0.302 0.000 2.080 1137 R HA -0.066 4.275 4.340 0.001 0.000 0.222 1137 R C 1.678 178.127 176.300 0.248 0.000 1.107 1137 R CA 1.413 57.653 56.100 0.234 0.000 0.980 1137 R CB -0.847 29.588 30.300 0.226 0.000 0.879 1137 R HN 0.425 nan 8.270 nan 0.000 0.439 1138 W N -0.012 121.417 121.300 0.215 0.000 2.363 1138 W HA -0.158 4.503 4.660 0.001 0.000 0.296 1138 W C 1.773 178.406 176.519 0.191 0.000 1.212 1138 W CA 1.295 58.737 57.345 0.162 0.000 1.260 1138 W CB -0.467 29.080 29.460 0.146 0.000 1.131 1138 W HN 0.231 nan 8.180 nan 0.000 0.530 1139 W N 1.414 122.629 121.300 -0.141 0.000 2.380 1139 W HA -0.163 4.497 4.660 0.000 0.000 0.317 1139 W C 1.646 177.963 176.519 -0.338 0.000 1.196 1139 W CA 2.138 59.244 57.345 -0.399 0.000 1.307 1139 W CB -0.513 28.906 29.460 -0.068 0.000 1.157 1139 W HN -0.042 nan 8.180 nan 0.000 0.483 1140 E N 0.191 120.337 120.200 -0.090 0.000 2.274 1140 E HA -0.074 4.276 4.350 0.001 0.000 0.194 1140 E C -0.000 176.479 176.600 -0.201 0.000 0.996 1140 E CA 0.803 57.103 56.400 -0.167 0.000 0.840 1140 E CB 0.035 29.745 29.700 0.015 0.000 0.772 1140 E HN 0.140 nan 8.360 nan 0.000 0.491 1141 K N 0.487 120.782 120.400 -0.175 0.000 2.468 1141 K HA 0.198 4.518 4.320 0.001 0.000 0.252 1141 K C -0.413 176.067 176.600 -0.200 0.000 0.932 1141 K CA -0.511 55.691 56.287 -0.143 0.000 0.794 1141 K CB 1.436 33.912 32.500 -0.040 0.000 1.241 1141 K HN -0.214 nan 8.250 nan 0.000 0.428 1142 N N 1.700 120.283 118.700 -0.194 0.000 2.551 1142 N HA -0.078 4.662 4.740 0.001 0.000 0.199 1142 N C -0.786 174.745 175.510 0.035 0.000 1.277 1142 N CA 0.402 53.341 53.050 -0.185 0.000 0.870 1142 N CB 0.208 38.620 38.487 -0.124 0.000 1.028 1142 N HN 0.453 nan 8.380 nan 0.000 0.452 1143 E N 0.561 120.795 120.200 0.057 0.000 2.166 1143 E HA 0.018 4.368 4.350 0.001 0.000 0.279 1143 E C -0.831 175.915 176.600 0.243 0.000 1.095 1143 E CA -0.419 56.059 56.400 0.130 0.000 0.888 1143 E CB 0.729 30.482 29.700 0.089 0.000 1.041 1143 E HN 0.157 nan 8.360 nan 0.000 0.414 1144 L N 5.531 126.890 121.223 0.226 0.000 2.259 1144 L HA 0.266 4.606 4.340 0.001 0.000 0.288 1144 L C -1.151 175.785 176.870 0.109 0.000 1.051 1144 L CA -0.473 54.459 54.840 0.153 0.000 0.824 1144 L CB 0.943 43.012 42.059 0.017 0.000 1.206 1144 L HN 0.175 nan 8.230 nan 0.000 0.429 1145 V N 3.604 123.616 119.914 0.163 0.000 2.680 1145 V HA 0.492 4.612 4.120 0.001 0.000 0.309 1145 V C 0.472 176.702 176.094 0.228 0.000 1.052 1145 V CA -0.694 61.705 62.300 0.165 0.000 0.908 1145 V CB 2.024 33.943 31.823 0.161 0.000 1.001 1145 V HN 0.767 nan 8.190 nan 0.000 0.431 1146 T N 3.281 117.958 114.554 0.205 0.000 2.926 1146 T HA 0.476 4.826 4.350 0.001 0.000 0.307 1146 T C 0.159 175.033 174.700 0.289 0.000 1.059 1146 T CA 0.402 62.672 62.100 0.284 0.000 1.122 1146 T CB 0.872 69.888 68.868 0.246 0.000 0.972 1146 T HN 0.950 nan 8.240 nan 0.000 0.545 1147 S N 0.184 116.052 115.700 0.280 0.000 2.653 1147 S HA 0.254 4.724 4.470 0.001 0.000 0.264 1147 S C -1.584 172.804 174.600 -0.355 0.000 1.070 1147 S CA -0.551 57.696 58.200 0.078 0.000 0.885 1147 S CB 0.842 64.090 63.200 0.080 0.000 1.157 1147 S HN 0.755 nan 8.310 nan 0.000 0.479 1148 D N 0.322 120.434 120.400 -0.480 0.000 2.636 1148 D HA 0.321 4.962 4.640 0.001 0.000 0.270 1148 D C -0.091 175.686 176.300 -0.872 0.000 1.430 1148 D CA -0.116 53.377 54.000 -0.846 0.000 0.796 1148 D CB 0.396 40.772 40.800 -0.707 0.000 1.117 1148 D HN 0.502 nan 8.370 nan 0.000 0.480 1149 R N -0.324 119.864 120.500 -0.521 0.000 2.795 1149 R HA 0.663 5.003 4.340 0.001 0.000 0.275 1149 R C -0.209 176.094 176.300 0.006 0.000 0.981 1149 R CA 0.040 56.006 56.100 -0.222 0.000 0.917 1149 R CB 1.466 31.718 30.300 -0.079 0.000 1.202 1149 R HN 0.082 nan 8.270 nan 0.000 0.469 1150 G N 0.000 108.894 108.800 0.157 0.000 5.446 1150 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 1150 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1150 G CA 0.000 45.223 45.100 0.205 0.000 0.502 1150 G HN 0.000 nan 8.290 nan 0.000 0.925