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 1x0p_1_B DATA FIRST_RESID 1002 DATA SEQUENCE GLHRLIYLSC ATDGLSYPDL RDIMAKSEVN NLRDGITGML CYGNGMFLQT DATA SEQUENCE LEGDRQKVSE TYARILKDPR HHSAEIVEFK AIEERTFINW SMRLVQLGEM DATA SEQUENCE DSDTIRRLRL KYSPAATFQP RSMTAEQCFR FLKELYDMS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1002 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1002 G C 0.000 175.004 174.900 0.173 0.000 0.946 1002 G CA 0.000 45.187 45.100 0.145 0.000 0.502 1003 L N 0.800 122.000 121.223 -0.039 0.000 2.331 1003 L HA 0.778 5.118 4.340 0.000 0.000 0.278 1003 L C -0.358 176.343 176.870 -0.282 0.000 1.106 1003 L CA -0.231 54.584 54.840 -0.041 0.000 0.824 1003 L CB 0.215 42.234 42.059 -0.066 0.000 1.142 1003 L HN 0.652 nan 8.230 nan 0.000 0.443 1004 H N 3.058 122.055 119.070 -0.122 0.000 2.946 1004 H HA 0.691 5.247 4.556 0.000 0.000 0.365 1004 H C -1.007 174.161 175.328 -0.266 0.000 1.197 1004 H CA -0.873 55.002 56.048 -0.289 0.000 1.131 1004 H CB 1.357 30.816 29.762 -0.504 0.000 1.849 1004 H HN 0.565 nan 8.280 nan 0.000 0.555 1005 R N 1.638 121.988 120.500 -0.251 0.000 2.561 1005 R HA 0.525 4.865 4.340 0.000 0.000 0.297 1005 R C -1.783 174.407 176.300 -0.184 0.000 0.969 1005 R CA -0.995 55.025 56.100 -0.132 0.000 0.879 1005 R CB 1.155 31.431 30.300 -0.040 0.000 1.178 1005 R HN 0.508 nan 8.270 nan 0.000 0.445 1006 L N 5.695 126.916 121.223 -0.004 0.000 2.329 1006 L HA 0.634 4.974 4.340 0.000 0.000 0.279 1006 L C -1.423 175.515 176.870 0.114 0.000 1.014 1006 L CA -0.358 54.565 54.840 0.139 0.000 0.814 1006 L CB 1.585 43.806 42.059 0.269 0.000 1.257 1006 L HN 0.670 nan 8.230 nan 0.000 0.424 1007 I N 5.606 126.247 120.570 0.118 0.000 2.533 1007 I HA 0.484 4.654 4.170 0.000 0.000 0.290 1007 I C -1.337 174.861 176.117 0.135 0.000 1.056 1007 I CA -0.715 60.636 61.300 0.084 0.000 1.057 1007 I CB 1.864 39.907 38.000 0.072 0.000 1.240 1007 I HN 0.762 nan 8.210 nan 0.000 0.423 1008 Y N 5.897 126.221 120.300 0.040 0.000 2.638 1008 Y HA 0.819 5.369 4.550 0.000 0.000 0.335 1008 Y C -1.962 174.010 175.900 0.120 0.000 1.155 1008 Y CA -1.431 56.706 58.100 0.061 0.000 1.046 1008 Y CB 1.222 39.723 38.460 0.067 0.000 1.303 1008 Y HN 0.416 nan 8.280 nan 0.000 0.460 1009 L N 0.855 122.136 121.223 0.097 0.000 2.327 1009 L HA 1.041 5.381 4.340 0.000 0.000 0.258 1009 L C -0.478 176.541 176.870 0.249 0.000 1.024 1009 L CA -0.673 54.190 54.840 0.037 0.000 0.825 1009 L CB 2.025 44.087 42.059 0.005 0.000 1.386 1009 L HN 1.081 nan 8.230 nan 0.000 0.417 1010 S N -0.774 115.067 115.700 0.235 0.000 2.643 1010 S HA 0.738 5.208 4.470 0.000 0.000 0.270 1010 S C -1.279 173.405 174.600 0.140 0.000 1.166 1010 S CA -0.786 57.543 58.200 0.215 0.000 0.815 1010 S CB 1.095 64.505 63.200 0.350 0.000 1.139 1010 S HN 0.926 nan 8.310 nan 0.000 0.472 1011 C N 2.364 121.624 119.300 -0.065 0.000 2.303 1011 C HA 0.889 5.349 4.460 0.000 0.000 0.326 1011 C C 1.144 176.028 174.990 -0.177 0.000 1.285 1011 C CA -0.263 58.634 59.018 -0.202 0.000 1.675 1011 C CB -0.061 27.425 27.740 -0.423 0.000 2.289 1011 C HN 1.083 nan 8.230 nan 0.000 0.512 1012 A N 3.531 126.338 122.820 -0.021 0.000 2.498 1012 A HA 0.466 4.786 4.320 0.000 0.000 0.239 1012 A C 0.553 178.205 177.584 0.114 0.000 1.068 1012 A CA 0.361 52.448 52.037 0.083 0.000 0.766 1012 A CB 0.048 19.010 19.000 -0.063 0.000 1.003 1012 A HN 0.855 nan 8.150 nan 0.000 0.497 1013 T N 2.430 117.116 114.554 0.221 0.000 2.869 1013 T HA 0.255 4.605 4.350 0.000 0.000 0.295 1013 T C -0.147 174.648 174.700 0.158 0.000 0.987 1013 T CA -0.071 62.202 62.100 0.288 0.000 1.109 1013 T CB 0.378 69.415 68.868 0.282 0.000 0.932 1013 T HN 0.657 nan 8.240 nan 0.000 0.518 1014 D N 1.592 122.073 120.400 0.135 0.000 2.533 1014 D HA 0.352 4.992 4.640 0.000 0.000 0.236 1014 D C 1.316 177.644 176.300 0.046 0.000 1.137 1014 D CA 1.774 55.817 54.000 0.072 0.000 0.867 1014 D CB 0.237 41.068 40.800 0.052 0.000 1.170 1014 D HN 0.863 nan 8.370 nan 0.000 0.474 1015 G N 1.740 110.552 108.800 0.020 0.000 2.184 1015 G HA2 -0.246 3.714 3.960 0.000 0.000 0.206 1015 G HA3 -0.246 3.714 3.960 0.000 0.000 0.206 1015 G C 0.214 175.101 174.900 -0.021 0.000 0.995 1015 G CA -0.263 44.837 45.100 -0.001 0.000 0.651 1015 G HN 0.536 nan 8.290 nan 0.000 0.511 1016 L N 3.209 124.420 121.223 -0.020 0.000 2.615 1016 L HA 0.547 4.887 4.340 0.000 0.000 0.271 1016 L C 0.962 177.749 176.870 -0.138 0.000 1.183 1016 L CA 0.682 55.488 54.840 -0.057 0.000 0.933 1016 L CB 0.348 42.367 42.059 -0.067 0.000 1.199 1016 L HN 0.656 nan 8.230 nan 0.000 0.487 1017 S N 3.256 118.875 115.700 -0.135 0.000 2.718 1017 S HA 0.396 4.866 4.470 0.000 0.000 0.300 1017 S C 0.969 175.457 174.600 -0.187 0.000 1.117 1017 S CA -0.603 57.472 58.200 -0.208 0.000 1.002 1017 S CB 0.576 63.721 63.200 -0.092 0.000 1.092 1017 S HN 0.509 nan 8.310 nan 0.000 0.542 1018 Y N 1.464 121.762 120.300 -0.003 0.000 2.165 1018 Y HA 0.052 4.602 4.550 0.000 0.000 0.286 1018 Y C -0.456 175.436 175.900 -0.014 0.000 1.155 1018 Y CA 1.332 59.428 58.100 -0.007 0.000 1.164 1018 Y CB -2.086 36.377 38.460 0.004 0.000 0.978 1018 Y HN 0.574 nan 8.280 nan 0.000 0.513 1019 P HA -0.110 nan 4.420 nan 0.000 0.222 1019 P C 0.647 177.963 177.300 0.027 0.000 1.147 1019 P CA 1.598 64.740 63.100 0.070 0.000 0.790 1019 P CB 0.176 31.910 31.700 0.057 0.000 0.780 1020 D N 0.140 120.542 120.400 0.004 0.000 2.097 1020 D HA -0.067 4.573 4.640 0.000 0.000 0.197 1020 D C 2.252 178.533 176.300 -0.031 0.000 0.984 1020 D CA 0.925 54.912 54.000 -0.022 0.000 0.826 1020 D CB -0.557 40.221 40.800 -0.037 0.000 0.973 1020 D HN 0.188 nan 8.370 nan 0.000 0.460 1021 L N 0.573 121.781 121.223 -0.025 0.000 2.046 1021 L HA -0.151 4.189 4.340 0.000 0.000 0.208 1021 L C 2.685 179.546 176.870 -0.014 0.000 1.077 1021 L CA 1.126 55.949 54.840 -0.027 0.000 0.747 1021 L CB -0.228 41.827 42.059 -0.007 0.000 0.896 1021 L HN -0.051 nan 8.230 nan 0.000 0.432 1022 R N -0.326 120.182 120.500 0.013 0.000 2.081 1022 R HA -0.190 4.150 4.340 0.000 0.000 0.235 1022 R C 1.984 178.280 176.300 -0.006 0.000 1.131 1022 R CA 1.657 57.762 56.100 0.009 0.000 0.960 1022 R CB -0.425 29.890 30.300 0.024 0.000 0.856 1022 R HN 0.318 nan 8.270 nan 0.000 0.436 1023 D N 0.904 121.298 120.400 -0.010 0.000 2.092 1023 D HA -0.141 4.499 4.640 0.000 0.000 0.193 1023 D C 1.800 178.079 176.300 -0.035 0.000 0.994 1023 D CA 1.265 55.254 54.000 -0.018 0.000 0.828 1023 D CB -0.071 40.717 40.800 -0.019 0.000 0.963 1023 D HN 0.114 nan 8.370 nan 0.000 0.450 1024 I N -0.121 120.414 120.570 -0.059 0.000 2.118 1024 I HA -0.307 3.863 4.170 0.000 0.000 0.241 1024 I C 2.407 178.484 176.117 -0.066 0.000 1.070 1024 I CA 0.889 62.134 61.300 -0.091 0.000 1.327 1024 I CB -0.281 37.625 38.000 -0.158 0.000 1.034 1024 I HN 0.136 nan 8.210 nan 0.000 0.405 1025 M N 0.330 119.900 119.600 -0.050 0.000 2.086 1025 M HA -0.162 4.319 4.480 0.000 0.000 0.261 1025 M C 2.627 178.921 176.300 -0.010 0.000 1.067 1025 M CA 2.041 57.324 55.300 -0.029 0.000 1.116 1025 M CB -1.536 31.050 32.600 -0.023 0.000 1.348 1025 M HN 0.324 nan 8.290 nan 0.000 0.407 1026 A N 0.243 123.058 122.820 -0.008 0.000 1.883 1026 A HA -0.215 4.105 4.320 0.000 0.000 0.217 1026 A C 2.277 179.863 177.584 0.003 0.000 1.186 1026 A CA 2.019 54.057 52.037 0.002 0.000 0.624 1026 A CB -0.532 18.469 19.000 0.001 0.000 0.822 1026 A HN 0.317 nan 8.150 nan 0.000 0.444 1027 K N 0.361 120.757 120.400 -0.007 0.000 2.057 1027 K HA -0.013 4.307 4.320 0.000 0.000 0.206 1027 K C 2.351 178.952 176.600 0.001 0.000 1.050 1027 K CA 1.575 57.858 56.287 -0.006 0.000 0.935 1027 K CB -0.514 31.975 32.500 -0.019 0.000 0.715 1027 K HN 0.457 nan 8.250 nan 0.000 0.439 1028 S N 0.909 116.606 115.700 -0.004 0.000 2.353 1028 S HA -0.180 4.290 4.470 0.000 0.000 0.222 1028 S C 1.822 176.443 174.600 0.034 0.000 1.035 1028 S CA 1.497 59.703 58.200 0.011 0.000 1.025 1028 S CB -0.314 62.886 63.200 -0.000 0.000 0.902 1028 S HN 0.351 nan 8.310 nan 0.000 0.440 1029 E N 0.467 120.690 120.200 0.038 0.000 2.058 1029 E HA -0.137 4.213 4.350 0.000 0.000 0.194 1029 E C 2.154 178.786 176.600 0.054 0.000 0.997 1029 E CA 1.380 57.816 56.400 0.060 0.000 0.801 1029 E CB -0.269 29.468 29.700 0.062 0.000 0.746 1029 E HN 0.250 nan 8.360 nan 0.000 0.450 1030 V N 1.942 121.879 119.914 0.038 0.000 2.261 1030 V HA -0.276 3.844 4.120 0.000 0.000 0.246 1030 V C 1.874 177.988 176.094 0.033 0.000 1.047 1030 V CA 1.852 64.172 62.300 0.033 0.000 1.015 1030 V CB -0.542 31.295 31.823 0.023 0.000 0.642 1030 V HN 0.284 nan 8.190 nan 0.000 0.446 1031 N N 0.715 119.433 118.700 0.030 0.000 2.142 1031 N HA -0.127 4.613 4.740 0.000 0.000 0.186 1031 N C 1.673 177.207 175.510 0.041 0.000 1.023 1031 N CA 1.450 54.518 53.050 0.030 0.000 0.852 1031 N CB -0.625 37.876 38.487 0.024 0.000 0.998 1031 N HN 0.467 nan 8.380 nan 0.000 0.424 1032 N N 1.229 119.960 118.700 0.051 0.000 2.084 1032 N HA -0.103 4.637 4.740 0.000 0.000 0.190 1032 N C 1.787 177.334 175.510 0.062 0.000 1.030 1032 N CA 0.352 53.441 53.050 0.064 0.000 0.849 1032 N CB -0.697 37.837 38.487 0.079 0.000 1.012 1032 N HN 0.145 nan 8.380 nan 0.000 0.423 1033 L N 1.862 123.121 121.223 0.061 0.000 2.013 1033 L HA -0.138 4.202 4.340 0.000 0.000 0.212 1033 L C 2.323 179.219 176.870 0.044 0.000 1.073 1033 L CA 1.710 56.583 54.840 0.055 0.000 0.753 1033 L CB -0.687 41.403 42.059 0.052 0.000 0.890 1033 L HN 0.142 nan 8.230 nan 0.000 0.432 1034 R N -0.693 119.831 120.500 0.040 0.000 2.081 1034 R HA -0.158 4.183 4.340 0.000 0.000 0.235 1034 R C 1.269 177.590 176.300 0.035 0.000 1.131 1034 R CA 1.877 57.997 56.100 0.033 0.000 0.960 1034 R CB -0.351 29.966 30.300 0.028 0.000 0.856 1034 R HN 0.446 nan 8.270 nan 0.000 0.436 1035 D N -0.971 119.454 120.400 0.041 0.000 2.340 1035 D HA 0.092 4.732 4.640 0.000 0.000 0.220 1035 D C 0.829 177.159 176.300 0.050 0.000 1.039 1035 D CA 0.993 55.019 54.000 0.044 0.000 0.866 1035 D CB 0.549 41.378 40.800 0.048 0.000 0.913 1035 D HN 0.562 nan 8.370 nan 0.000 0.523 1036 G N 1.250 110.080 108.800 0.050 0.000 2.147 1036 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 1036 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 1036 G C 0.277 175.216 174.900 0.065 0.000 1.005 1036 G CA -0.111 45.021 45.100 0.052 0.000 0.713 1036 G HN 0.358 nan 8.290 nan 0.000 0.515 1037 I N 1.199 121.813 120.570 0.073 0.000 2.488 1037 I HA 0.633 4.803 4.170 0.000 0.000 0.299 1037 I C 0.922 177.099 176.117 0.100 0.000 0.984 1037 I CA 0.006 61.358 61.300 0.087 0.000 1.250 1037 I CB 1.838 39.892 38.000 0.090 0.000 1.389 1037 I HN 0.307 nan 8.210 nan 0.000 0.488 1038 T N 1.127 115.750 114.554 0.116 0.000 2.865 1038 T HA 0.947 5.298 4.350 0.000 0.000 0.294 1038 T C -0.301 174.492 174.700 0.155 0.000 1.119 1038 T CA -0.650 61.540 62.100 0.151 0.000 1.007 1038 T CB 2.241 71.206 68.868 0.163 0.000 1.225 1038 T HN 1.026 nan 8.240 nan 0.000 0.515 1039 G N -0.107 108.812 108.800 0.199 0.000 2.333 1039 G HA2 0.459 4.420 3.960 0.000 0.000 0.288 1039 G HA3 0.459 4.420 3.960 0.000 0.000 0.288 1039 G C -2.070 172.907 174.900 0.128 0.000 1.286 1039 G CA -0.880 44.277 45.100 0.095 0.000 0.865 1039 G HN 0.859 nan 8.290 nan 0.000 0.506 1040 M N 0.158 119.728 119.600 -0.051 0.000 2.531 1040 M HA 0.580 5.060 4.480 0.000 0.000 0.286 1040 M C -1.540 174.734 176.300 -0.043 0.000 1.232 1040 M CA -0.696 54.606 55.300 0.004 0.000 0.877 1040 M CB 2.606 35.233 32.600 0.046 0.000 1.726 1040 M HN 0.487 nan 8.290 nan 0.000 0.463 1041 L N 1.849 123.070 121.223 -0.004 0.000 2.376 1041 L HA 0.541 4.881 4.340 0.000 0.000 0.275 1041 L C -1.448 175.479 176.870 0.096 0.000 0.987 1041 L CA -0.454 54.400 54.840 0.023 0.000 0.828 1041 L CB 1.690 43.748 42.059 -0.001 0.000 1.249 1041 L HN 0.879 nan 8.230 nan 0.000 0.409 1042 C N 5.073 124.472 119.300 0.165 0.000 2.322 1042 C HA 0.548 5.008 4.460 0.000 0.000 0.324 1042 C C -0.862 174.341 174.990 0.355 0.000 1.284 1042 C CA -0.435 58.693 59.018 0.184 0.000 1.606 1042 C CB 0.657 28.492 27.740 0.159 0.000 2.251 1042 C HN 0.719 nan 8.230 nan 0.000 0.502 1043 Y N 4.638 125.011 120.300 0.121 0.000 2.338 1043 Y HA 0.709 5.259 4.550 0.000 0.000 0.333 1043 Y C -0.087 175.783 175.900 -0.050 0.000 0.968 1043 Y CA -0.071 58.071 58.100 0.070 0.000 1.123 1043 Y CB 1.429 39.963 38.460 0.122 0.000 1.165 1043 Y HN 1.031 nan 8.280 nan 0.000 0.452 1044 G N 3.829 112.279 108.800 -0.583 0.000 2.702 1044 G HA2 0.293 4.253 3.960 0.000 0.000 0.296 1044 G HA3 0.293 4.253 3.960 0.000 0.000 0.296 1044 G C -0.996 173.770 174.900 -0.224 0.000 1.463 1044 G CA -0.887 43.917 45.100 -0.492 0.000 0.890 1044 G HN 0.730 nan 8.290 nan 0.000 0.534 1045 N N -0.508 118.051 118.700 -0.234 0.000 2.716 1045 N HA -0.087 4.653 4.740 0.000 0.000 0.250 1045 N C 1.553 176.977 175.510 -0.143 0.000 1.033 1045 N CA 2.495 55.481 53.050 -0.106 0.000 0.727 1045 N CB -0.974 37.535 38.487 0.038 0.000 0.950 1045 N HN 2.440 nan 8.380 nan 0.000 0.541 1046 G N -1.900 106.734 108.800 -0.278 0.000 2.187 1046 G HA2 -0.311 3.649 3.960 0.000 0.000 0.261 1046 G HA3 -0.311 3.649 3.960 0.000 0.000 0.261 1046 G C 0.028 174.852 174.900 -0.128 0.000 1.000 1046 G CA 1.013 46.027 45.100 -0.144 0.000 0.718 1046 G HN 0.431 nan 8.290 nan 0.000 0.519 1047 M N -0.764 118.742 119.600 -0.156 0.000 2.535 1047 M HA 0.655 5.135 4.480 0.000 0.000 0.314 1047 M C -0.406 175.941 176.300 0.078 0.000 1.153 1047 M CA -1.137 54.136 55.300 -0.045 0.000 0.924 1047 M CB 1.670 34.211 32.600 -0.100 0.000 1.710 1047 M HN 0.036 nan 8.290 nan 0.000 0.451 1048 F N 2.476 122.575 119.950 0.247 0.000 2.469 1048 F HA 0.631 5.158 4.527 0.000 0.000 0.332 1048 F C -0.480 175.393 175.800 0.122 0.000 1.103 1048 F CA -1.030 57.120 58.000 0.250 0.000 0.979 1048 F CB 1.798 40.936 39.000 0.229 0.000 1.137 1048 F HN 0.362 nan 8.300 nan 0.000 0.463 1049 L N 4.602 126.035 121.223 0.349 0.000 2.441 1049 L HA 0.457 4.798 4.340 0.000 0.000 0.270 1049 L C -1.207 175.650 176.870 -0.021 0.000 0.973 1049 L CA -0.172 54.742 54.840 0.123 0.000 0.842 1049 L CB 1.682 43.936 42.059 0.326 0.000 1.239 1049 L HN 0.696 nan 8.230 nan 0.000 0.406 1050 Q N 2.451 122.060 119.800 -0.318 0.000 2.397 1050 Q HA 0.685 5.025 4.340 0.000 0.000 0.275 1050 Q C -1.580 174.284 176.000 -0.227 0.000 1.090 1050 Q CA -0.600 55.040 55.803 -0.270 0.000 0.809 1050 Q CB 2.393 30.965 28.738 -0.277 0.000 1.362 1050 Q HN 0.661 nan 8.270 nan 0.000 0.431 1051 T N 2.650 117.090 114.554 -0.189 0.000 2.861 1051 T HA 0.667 5.017 4.350 0.000 0.000 0.287 1051 T C -1.755 172.873 174.700 -0.120 0.000 1.003 1051 T CA -0.434 61.549 62.100 -0.194 0.000 0.977 1051 T CB 0.833 69.410 68.868 -0.485 0.000 0.996 1051 T HN 0.409 nan 8.240 nan 0.000 0.448 1052 L N 4.082 125.311 121.223 0.011 0.000 2.385 1052 L HA 0.597 4.937 4.340 0.000 0.000 0.273 1052 L C -0.210 176.707 176.870 0.078 0.000 0.990 1052 L CA -0.351 54.531 54.840 0.070 0.000 0.821 1052 L CB 2.174 44.319 42.059 0.143 0.000 1.279 1052 L HN 0.695 nan 8.230 nan 0.000 0.412 1053 E N 1.316 121.573 120.200 0.094 0.000 2.222 1053 E HA 0.837 5.187 4.350 0.000 0.000 0.267 1053 E C -0.245 176.411 176.600 0.094 0.000 0.884 1053 E CA -0.639 55.818 56.400 0.095 0.000 0.764 1053 E CB 2.467 32.244 29.700 0.129 0.000 1.169 1053 E HN 0.758 nan 8.360 nan 0.000 0.413 1054 G N 2.175 111.029 108.800 0.090 0.000 2.367 1054 G HA2 0.004 3.964 3.960 0.000 0.000 0.272 1054 G HA3 0.004 3.964 3.960 0.000 0.000 0.272 1054 G C -1.557 173.418 174.900 0.125 0.000 1.271 1054 G CA -0.924 44.234 45.100 0.096 0.000 0.893 1054 G HN 0.587 nan 8.290 nan 0.000 0.485 1055 D N -0.599 119.871 120.400 0.117 0.000 2.399 1055 D HA 0.352 4.992 4.640 0.000 0.000 0.241 1055 D C 1.632 178.004 176.300 0.121 0.000 1.133 1055 D CA -0.136 53.941 54.000 0.129 0.000 0.890 1055 D CB 1.092 41.944 40.800 0.086 0.000 1.201 1055 D HN 0.562 nan 8.370 nan 0.000 0.432 1056 R N 1.665 122.203 120.500 0.064 0.000 2.083 1056 R HA -0.211 4.129 4.340 0.000 0.000 0.237 1056 R C 1.984 178.297 176.300 0.023 0.000 1.137 1056 R CA 1.755 57.814 56.100 -0.068 0.000 0.951 1056 R CB -0.112 29.996 30.300 -0.320 0.000 0.851 1056 R HN 0.715 nan 8.270 nan 0.000 0.434 1057 Q N -0.101 119.708 119.800 0.016 0.000 2.079 1057 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 1057 Q C 1.572 177.591 176.000 0.031 0.000 0.974 1057 Q CA 1.266 57.076 55.803 0.012 0.000 0.840 1057 Q CB 0.200 28.945 28.738 0.012 0.000 0.898 1057 Q HN 0.145 nan 8.270 nan 0.000 0.430 1058 K N -0.076 120.355 120.400 0.051 0.000 2.025 1058 K HA -0.073 4.247 4.320 0.000 0.000 0.207 1058 K C 2.147 178.795 176.600 0.081 0.000 1.049 1058 K CA 0.998 57.321 56.287 0.059 0.000 0.933 1058 K CB -0.613 31.925 32.500 0.062 0.000 0.714 1058 K HN 0.134 nan 8.250 nan 0.000 0.438 1059 V N 1.722 121.705 119.914 0.115 0.000 2.343 1059 V HA -0.219 3.901 4.120 0.000 0.000 0.247 1059 V C 2.311 178.493 176.094 0.147 0.000 1.051 1059 V CA 1.887 64.283 62.300 0.160 0.000 1.036 1059 V CB -0.525 31.443 31.823 0.241 0.000 0.654 1059 V HN 0.246 nan 8.190 nan 0.000 0.451 1060 S N -0.511 115.243 115.700 0.091 0.000 2.368 1060 S HA -0.230 4.240 4.470 0.000 0.000 0.225 1060 S C 1.920 176.551 174.600 0.051 0.000 1.030 1060 S CA 1.624 59.833 58.200 0.016 0.000 0.999 1060 S CB -0.293 62.854 63.200 -0.089 0.000 0.844 1060 S HN 0.693 nan 8.310 nan 0.000 0.459 1061 E N 0.580 120.802 120.200 0.036 0.000 2.077 1061 E HA -0.116 4.234 4.350 0.000 0.000 0.193 1061 E C 2.154 178.771 176.600 0.028 0.000 0.989 1061 E CA 1.533 57.945 56.400 0.021 0.000 0.800 1061 E CB -0.270 29.440 29.700 0.017 0.000 0.746 1061 E HN 0.418 nan 8.360 nan 0.000 0.452 1062 T N 0.310 114.898 114.554 0.058 0.000 2.746 1062 T HA -0.194 4.156 4.350 0.000 0.000 0.267 1062 T C 1.572 176.306 174.700 0.056 0.000 1.039 1062 T CA 1.199 63.333 62.100 0.057 0.000 1.142 1062 T CB -0.426 68.493 68.868 0.083 0.000 0.866 1062 T HN 0.252 nan 8.240 nan 0.000 0.444 1063 Y N 2.212 122.477 120.300 -0.059 0.000 2.181 1063 Y HA -0.042 4.508 4.550 0.000 0.000 0.288 1063 Y C 2.519 178.335 175.900 -0.140 0.000 1.146 1063 Y CA 0.757 58.771 58.100 -0.143 0.000 1.164 1063 Y CB -0.826 37.543 38.460 -0.152 0.000 0.982 1063 Y HN 0.183 nan 8.280 nan 0.000 0.515 1064 A N 0.163 122.909 122.820 -0.123 0.000 1.933 1064 A HA -0.206 4.114 4.320 0.000 0.000 0.218 1064 A C 2.374 179.850 177.584 -0.180 0.000 1.175 1064 A CA 1.837 53.762 52.037 -0.186 0.000 0.628 1064 A CB -0.707 18.247 19.000 -0.076 0.000 0.814 1064 A HN 0.522 nan 8.150 nan 0.000 0.444 1065 R N -0.558 119.872 120.500 -0.117 0.000 2.073 1065 R HA 0.042 4.382 4.340 0.000 0.000 0.229 1065 R C 1.957 178.193 176.300 -0.105 0.000 1.120 1065 R CA 1.324 57.372 56.100 -0.086 0.000 0.967 1065 R CB -0.341 29.932 30.300 -0.045 0.000 0.862 1065 R HN 0.561 nan 8.270 nan 0.000 0.436 1066 I N 0.869 121.356 120.570 -0.139 0.000 2.264 1066 I HA -0.312 3.858 4.170 0.000 0.000 0.248 1066 I C 1.834 177.901 176.117 -0.084 0.000 1.111 1066 I CA 1.240 62.472 61.300 -0.112 0.000 1.382 1066 I CB -0.156 37.750 38.000 -0.157 0.000 1.060 1066 I HN 0.252 nan 8.210 nan 0.000 0.418 1067 L N 0.314 121.340 121.223 -0.328 0.000 2.456 1067 L HA -0.161 4.179 4.340 0.000 0.000 0.224 1067 L C 2.063 178.849 176.870 -0.141 0.000 1.148 1067 L CA 1.051 55.694 54.840 -0.327 0.000 0.825 1067 L CB -0.408 41.366 42.059 -0.474 0.000 0.937 1067 L HN 0.227 nan 8.230 nan 0.000 0.450 1068 K N -0.965 119.386 120.400 -0.082 0.000 2.393 1068 K HA 0.005 4.325 4.320 0.000 0.000 0.193 1068 K C 0.349 176.957 176.600 0.014 0.000 1.026 1068 K CA -0.139 56.125 56.287 -0.038 0.000 1.064 1068 K CB 0.189 32.661 32.500 -0.047 0.000 0.833 1068 K HN 0.060 nan 8.250 nan 0.000 0.521 1069 D N 2.419 122.858 120.400 0.064 0.000 2.338 1069 D HA 0.008 4.648 4.640 0.000 0.000 0.255 1069 D C -1.549 174.853 176.300 0.170 0.000 1.237 1069 D CA -1.981 52.062 54.000 0.073 0.000 0.883 1069 D CB 1.351 42.136 40.800 -0.026 0.000 1.087 1069 D HN -0.000 nan 8.370 nan 0.000 0.485 1070 P HA -0.053 nan 4.420 nan 0.000 0.234 1070 P C 0.843 178.240 177.300 0.162 0.000 1.167 1070 P CA 0.326 63.499 63.100 0.122 0.000 0.763 1070 P CB 0.324 32.063 31.700 0.064 0.000 0.835 1071 R N -0.459 120.124 120.500 0.138 0.000 2.316 1071 R HA -0.001 4.339 4.340 0.000 0.000 0.202 1071 R C 1.082 177.543 176.300 0.269 0.000 1.029 1071 R CA 0.541 56.716 56.100 0.125 0.000 1.018 1071 R CB -0.408 29.895 30.300 0.006 0.000 0.888 1071 R HN 0.605 nan 8.270 nan 0.000 0.471 1072 H N -2.655 116.503 119.070 0.146 0.000 2.990 1072 H HA 0.472 5.028 4.556 0.000 0.000 0.343 1072 H C -0.985 174.425 175.328 0.136 0.000 1.270 1072 H CA -1.379 54.759 56.048 0.150 0.000 1.118 1072 H CB 1.358 31.259 29.762 0.232 0.000 1.861 1072 H HN 0.085 nan 8.280 nan 0.000 0.544 1073 H N -2.502 116.603 119.070 0.057 0.000 2.918 1073 H HA 0.486 5.042 4.556 0.000 0.000 0.303 1073 H C -0.707 174.593 175.328 -0.047 0.000 1.380 1073 H CA -0.696 55.316 56.048 -0.060 0.000 1.134 1073 H CB 0.929 30.696 29.762 0.008 0.000 1.842 1073 H HN 0.736 nan 8.280 nan 0.000 0.533 1074 S N -1.397 114.374 115.700 0.119 0.000 3.628 1074 S HA -0.073 4.397 4.470 0.000 0.000 0.373 1074 S C 0.377 174.988 174.600 0.019 0.000 0.968 1074 S CA 0.400 58.652 58.200 0.087 0.000 1.215 1074 S CB -1.998 61.306 63.200 0.173 0.000 0.912 1074 S HN 1.062 nan 8.310 nan 0.000 0.495 1075 A N 0.962 123.773 122.820 -0.016 0.000 2.407 1075 A HA 0.566 4.886 4.320 0.000 0.000 0.248 1075 A C 0.438 178.102 177.584 0.134 0.000 1.082 1075 A CA -0.017 52.060 52.037 0.068 0.000 0.785 1075 A CB 0.444 19.427 19.000 -0.028 0.000 1.020 1075 A HN 0.560 nan 8.150 nan 0.000 0.489 1076 E N 1.333 121.661 120.200 0.213 0.000 2.263 1076 E HA 0.358 4.708 4.350 0.000 0.000 0.268 1076 E C -1.165 175.557 176.600 0.204 0.000 0.884 1076 E CA -0.417 56.081 56.400 0.162 0.000 0.766 1076 E CB 1.850 31.607 29.700 0.095 0.000 1.196 1076 E HN 0.637 nan 8.360 nan 0.000 0.416 1077 I N 2.832 123.487 120.570 0.143 0.000 2.588 1077 I HA -0.025 4.145 4.170 0.000 0.000 0.283 1077 I C 0.994 177.159 176.117 0.080 0.000 1.119 1077 I CA 0.059 61.408 61.300 0.081 0.000 1.419 1077 I CB 0.797 38.787 38.000 -0.017 0.000 1.394 1077 I HN 0.453 nan 8.210 nan 0.000 0.562 1078 V N 4.432 124.399 119.914 0.087 0.000 2.788 1078 V HA 0.143 4.263 4.120 0.000 0.000 0.241 1078 V C 0.495 176.628 176.094 0.066 0.000 1.083 1078 V CA 0.850 63.191 62.300 0.067 0.000 1.103 1078 V CB 0.180 32.040 31.823 0.062 0.000 0.800 1078 V HN 0.871 nan 8.190 nan 0.000 0.476 1079 E N -1.325 118.924 120.200 0.082 0.000 2.388 1079 E HA 0.395 4.745 4.350 0.000 0.000 0.280 1079 E C -2.232 174.461 176.600 0.154 0.000 1.019 1079 E CA -0.619 55.834 56.400 0.089 0.000 0.806 1079 E CB 2.384 32.115 29.700 0.052 0.000 1.246 1079 E HN -0.009 nan 8.360 nan 0.000 0.443 1080 F N 3.689 123.633 119.950 -0.010 0.000 2.839 1080 F HA 0.391 4.918 4.527 0.000 0.000 0.344 1080 F C -1.647 174.174 175.800 0.035 0.000 1.242 1080 F CA -0.227 57.775 58.000 0.002 0.000 1.091 1080 F CB 0.778 39.758 39.000 -0.034 0.000 1.374 1080 F HN 0.471 nan 8.300 nan 0.000 0.553 1081 K N 4.277 124.459 120.400 -0.362 0.000 2.555 1081 K HA 0.912 5.232 4.320 0.000 0.000 0.279 1081 K C -1.724 174.694 176.600 -0.303 0.000 0.986 1081 K CA -1.190 54.981 56.287 -0.194 0.000 0.880 1081 K CB 1.783 34.212 32.500 -0.117 0.000 1.474 1081 K HN 0.562 nan 8.250 nan 0.000 0.433 1082 A N 1.925 124.581 122.820 -0.274 0.000 2.371 1082 A HA 0.600 4.920 4.320 0.000 0.000 0.257 1082 A C 0.139 177.518 177.584 -0.342 0.000 1.089 1082 A CA -0.794 50.912 52.037 -0.551 0.000 0.794 1082 A CB -0.268 18.436 19.000 -0.495 0.000 1.029 1082 A HN 0.712 nan 8.150 nan 0.000 0.488 1083 I N -1.465 118.908 120.570 -0.329 0.000 2.785 1083 I HA 0.522 4.692 4.170 0.000 0.000 0.302 1083 I C 0.297 176.312 176.117 -0.170 0.000 1.069 1083 I CA -0.783 60.390 61.300 -0.213 0.000 1.045 1083 I CB 1.934 39.831 38.000 -0.172 0.000 1.236 1083 I HN 0.600 nan 8.210 nan 0.000 0.429 1084 E N 2.523 122.647 120.200 -0.128 0.000 2.112 1084 E HA -0.027 4.323 4.350 0.000 0.000 0.190 1084 E C -0.119 176.436 176.600 -0.075 0.000 0.979 1084 E CA 1.016 57.359 56.400 -0.094 0.000 0.814 1084 E CB 0.246 29.899 29.700 -0.078 0.000 0.762 1084 E HN 0.831 nan 8.360 nan 0.000 0.460 1085 E N -0.074 120.082 120.200 -0.073 0.000 2.390 1085 E HA 0.476 4.826 4.350 0.000 0.000 0.277 1085 E C -0.700 175.871 176.600 -0.049 0.000 0.939 1085 E CA -0.825 55.542 56.400 -0.054 0.000 0.769 1085 E CB 1.613 31.285 29.700 -0.047 0.000 1.251 1085 E HN -0.204 nan 8.360 nan 0.000 0.450 1086 R N 0.520 120.999 120.500 -0.034 0.000 2.539 1086 R HA 0.261 4.601 4.340 0.000 0.000 0.275 1086 R C 0.175 176.427 176.300 -0.080 0.000 1.077 1086 R CA -0.027 56.062 56.100 -0.018 0.000 1.097 1086 R CB 0.971 31.275 30.300 0.008 0.000 1.018 1086 R HN 0.628 nan 8.270 nan 0.000 0.483 1087 T N 1.132 115.602 114.554 -0.141 0.000 3.056 1087 T HA 0.120 4.470 4.350 0.000 0.000 0.241 1087 T C 0.157 174.331 174.700 -0.877 0.000 1.006 1087 T CA 0.579 62.404 62.100 -0.459 0.000 1.115 1087 T CB 0.203 68.734 68.868 -0.562 0.000 0.939 1087 T HN 0.346 nan 8.240 nan 0.000 0.462 1088 F N 1.892 121.623 119.950 -0.364 0.000 2.606 1088 F HA 0.455 4.982 4.527 0.000 0.000 0.347 1088 F C 1.048 176.768 175.800 -0.133 0.000 1.207 1088 F CA -0.643 57.032 58.000 -0.541 0.000 1.306 1088 F CB -0.759 38.087 39.000 -0.257 0.000 1.657 1088 F HN 0.087 nan 8.300 nan 0.000 0.606 1089 I N -0.093 120.474 120.570 -0.005 0.000 2.277 1089 I HA -0.219 3.951 4.170 0.000 0.000 0.243 1089 I C 1.974 178.126 176.117 0.057 0.000 1.094 1089 I CA 0.664 62.000 61.300 0.062 0.000 1.393 1089 I CB -0.300 37.706 38.000 0.011 0.000 1.078 1089 I HN 0.293 nan 8.210 nan 0.000 0.417 1090 N N 0.234 118.947 118.700 0.021 0.000 2.091 1090 N HA -0.177 4.563 4.740 0.000 0.000 0.193 1090 N C 0.029 175.196 175.510 -0.571 0.000 1.021 1090 N CA 1.224 53.968 53.050 -0.510 0.000 0.862 1090 N CB -0.140 37.516 38.487 -1.386 0.000 1.018 1090 N HN 0.342 nan 8.380 nan 0.000 0.429 1091 W N -0.327 121.102 121.300 0.216 0.000 2.761 1091 W HA 0.310 4.970 4.660 0.000 0.000 0.340 1091 W C 1.136 177.730 176.519 0.124 0.000 1.072 1091 W CA -0.833 56.598 57.345 0.142 0.000 1.215 1091 W CB 1.001 30.540 29.460 0.131 0.000 1.420 1091 W HN -0.141 nan 8.180 nan 0.000 0.519 1092 S N 1.543 117.423 115.700 0.300 0.000 2.399 1092 S HA -0.131 4.339 4.470 0.000 0.000 0.231 1092 S C 0.500 175.218 174.600 0.196 0.000 1.022 1092 S CA 1.184 59.501 58.200 0.194 0.000 0.983 1092 S CB -0.140 63.146 63.200 0.144 0.000 0.803 1092 S HN 0.404 nan 8.310 nan 0.000 0.480 1093 M N 0.227 119.966 119.600 0.231 0.000 2.342 1093 M HA 0.385 4.865 4.480 0.000 0.000 0.260 1093 M C -2.007 174.355 176.300 0.103 0.000 1.023 1093 M CA -0.471 54.922 55.300 0.155 0.000 0.919 1093 M CB 1.465 34.114 32.600 0.082 0.000 2.048 1093 M HN -0.070 nan 8.290 nan 0.000 0.479 1094 R N 3.458 123.986 120.500 0.048 0.000 2.437 1094 R HA 0.833 5.173 4.340 0.000 0.000 0.310 1094 R C -1.984 174.240 176.300 -0.127 0.000 0.955 1094 R CA -0.607 55.380 56.100 -0.189 0.000 0.851 1094 R CB 1.336 31.345 30.300 -0.485 0.000 1.161 1094 R HN 0.786 nan 8.270 nan 0.000 0.446 1095 L N 5.270 126.414 121.223 -0.131 0.000 2.276 1095 L HA 0.535 4.875 4.340 0.000 0.000 0.286 1095 L C -1.332 175.500 176.870 -0.064 0.000 1.061 1095 L CA -0.286 54.524 54.840 -0.050 0.000 0.807 1095 L CB 1.581 43.632 42.059 -0.014 0.000 1.177 1095 L HN 0.455 nan 8.230 nan 0.000 0.429 1096 V N 5.537 125.442 119.914 -0.014 0.000 2.378 1096 V HA 0.417 4.537 4.120 0.000 0.000 0.288 1096 V C -0.276 175.836 176.094 0.030 0.000 1.016 1096 V CA -0.567 61.712 62.300 -0.035 0.000 0.840 1096 V CB 1.342 33.121 31.823 -0.072 0.000 0.994 1096 V HN 0.747 nan 8.190 nan 0.000 0.431 1097 Q N 3.907 123.727 119.800 0.033 0.000 2.368 1097 Q HA 0.435 4.775 4.340 0.000 0.000 0.256 1097 Q C 0.835 176.820 176.000 -0.025 0.000 0.980 1097 Q CA -0.438 55.406 55.803 0.068 0.000 0.887 1097 Q CB 1.801 30.621 28.738 0.136 0.000 1.221 1097 Q HN 0.695 nan 8.270 nan 0.000 0.458 1098 L N 1.436 122.603 121.223 -0.094 0.000 2.127 1098 L HA -0.162 4.178 4.340 0.000 0.000 0.211 1098 L C 2.005 178.828 176.870 -0.079 0.000 1.089 1098 L CA 1.330 56.096 54.840 -0.122 0.000 0.757 1098 L CB -0.477 41.458 42.059 -0.206 0.000 0.899 1098 L HN 0.816 nan 8.230 nan 0.000 0.434 1099 G N -0.358 108.401 108.800 -0.068 0.000 2.498 1099 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 1099 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 1099 G C 1.365 176.258 174.900 -0.012 0.000 1.119 1099 G CA 0.329 45.409 45.100 -0.034 0.000 0.766 1099 G HN 0.493 nan 8.290 nan 0.000 0.552 1100 E N -0.540 119.653 120.200 -0.011 0.000 2.452 1100 E HA 0.189 4.539 4.350 0.000 0.000 0.197 1100 E C 0.993 177.578 176.600 -0.025 0.000 1.022 1100 E CA -0.266 56.127 56.400 -0.011 0.000 0.890 1100 E CB 0.260 29.957 29.700 -0.005 0.000 0.918 1100 E HN 0.422 nan 8.360 nan 0.000 0.496 1101 M N 1.206 120.784 119.600 -0.036 0.000 2.163 1101 M HA 0.065 4.545 4.480 0.000 0.000 0.305 1101 M C 0.243 176.524 176.300 -0.031 0.000 1.166 1101 M CA -0.337 54.938 55.300 -0.042 0.000 1.132 1101 M CB 0.330 32.894 32.600 -0.059 0.000 1.413 1101 M HN -0.189 nan 8.290 nan 0.000 0.478 1102 D N 0.142 120.525 120.400 -0.030 0.000 2.450 1102 D HA 0.003 4.643 4.640 0.000 0.000 0.247 1102 D C 1.001 177.290 176.300 -0.017 0.000 1.162 1102 D CA 0.291 54.278 54.000 -0.021 0.000 0.879 1102 D CB 0.908 41.695 40.800 -0.021 0.000 1.163 1102 D HN 0.614 nan 8.370 nan 0.000 0.472 1103 S N 2.936 118.629 115.700 -0.012 0.000 2.365 1103 S HA -0.278 4.192 4.470 0.000 0.000 0.225 1103 S C 1.470 176.069 174.600 -0.002 0.000 1.039 1103 S CA 1.300 59.497 58.200 -0.006 0.000 1.033 1103 S CB -0.242 62.956 63.200 -0.003 0.000 0.887 1103 S HN 0.623 nan 8.310 nan 0.000 0.447 1104 D N 1.347 121.745 120.400 -0.003 0.000 2.117 1104 D HA -0.057 4.583 4.640 0.000 0.000 0.197 1104 D C 2.133 178.433 176.300 -0.000 0.000 0.987 1104 D CA 1.828 55.828 54.000 -0.001 0.000 0.829 1104 D CB -0.656 40.142 40.800 -0.003 0.000 0.961 1104 D HN 0.507 nan 8.370 nan 0.000 0.460 1105 T N 1.372 115.921 114.554 -0.008 0.000 2.684 1105 T HA -0.168 4.182 4.350 0.000 0.000 0.267 1105 T C 2.025 176.721 174.700 -0.007 0.000 1.036 1105 T CA 0.641 62.733 62.100 -0.012 0.000 1.148 1105 T CB -0.213 68.640 68.868 -0.025 0.000 0.863 1105 T HN 0.065 nan 8.240 nan 0.000 0.436 1106 I N 2.077 122.643 120.570 -0.008 0.000 2.252 1106 I HA -0.107 4.063 4.170 0.000 0.000 0.245 1106 I C 2.524 178.678 176.117 0.062 0.000 1.102 1106 I CA 1.215 62.521 61.300 0.010 0.000 1.385 1106 I CB -0.387 37.607 38.000 -0.011 0.000 1.064 1106 I HN 0.191 nan 8.210 nan 0.000 0.414 1107 R N 0.393 120.919 120.500 0.044 0.000 2.096 1107 R HA -0.147 4.193 4.340 0.000 0.000 0.235 1107 R C 2.250 178.587 176.300 0.061 0.000 1.127 1107 R CA 1.479 57.613 56.100 0.057 0.000 0.968 1107 R CB -0.829 29.490 30.300 0.033 0.000 0.861 1107 R HN 0.296 nan 8.270 nan 0.000 0.440 1108 R N 0.341 120.865 120.500 0.040 0.000 2.092 1108 R HA -0.055 4.285 4.340 0.000 0.000 0.231 1108 R C 2.335 178.660 176.300 0.042 0.000 1.119 1108 R CA 1.171 57.286 56.100 0.025 0.000 0.970 1108 R CB -0.391 29.912 30.300 0.005 0.000 0.864 1108 R HN 0.198 nan 8.270 nan 0.000 0.440 1109 L N 1.276 122.549 121.223 0.083 0.000 2.056 1109 L HA -0.107 4.233 4.340 0.000 0.000 0.207 1109 L C 2.395 179.486 176.870 0.368 0.000 1.078 1109 L CA 1.680 56.619 54.840 0.164 0.000 0.749 1109 L CB -0.455 41.657 42.059 0.087 0.000 0.901 1109 L HN -0.008 nan 8.230 nan 0.000 0.433 1110 R N -0.271 120.451 120.500 0.369 0.000 2.096 1110 R HA -0.120 4.220 4.340 0.000 0.000 0.235 1110 R C 2.171 178.585 176.300 0.190 0.000 1.127 1110 R CA 1.734 58.051 56.100 0.362 0.000 0.968 1110 R CB -0.469 29.994 30.300 0.272 0.000 0.861 1110 R HN 0.474 nan 8.270 nan 0.000 0.440 1111 L N 0.682 121.973 121.223 0.113 0.000 2.044 1111 L HA -0.109 4.231 4.340 0.000 0.000 0.205 1111 L C 2.778 179.648 176.870 0.001 0.000 1.075 1111 L CA 1.416 56.284 54.840 0.047 0.000 0.747 1111 L CB -0.482 41.590 42.059 0.021 0.000 0.903 1111 L HN 0.173 nan 8.230 nan 0.000 0.435 1112 K N 0.143 120.505 120.400 -0.063 0.000 2.089 1112 K HA -0.226 4.094 4.320 0.000 0.000 0.210 1112 K C 1.047 177.439 176.600 -0.345 0.000 1.048 1112 K CA 1.875 57.997 56.287 -0.276 0.000 0.926 1112 K CB -0.105 32.108 32.500 -0.479 0.000 0.714 1112 K HN 0.311 nan 8.250 nan 0.000 0.448 1113 Y N 0.010 120.393 120.300 0.139 0.000 2.681 1113 Y HA 0.204 4.755 4.550 0.000 0.000 0.267 1113 Y C -0.168 175.765 175.900 0.055 0.000 1.166 1113 Y CA -0.590 57.584 58.100 0.123 0.000 1.209 1113 Y CB 1.000 39.588 38.460 0.212 0.000 1.161 1113 Y HN 0.041 nan 8.280 nan 0.000 0.534 1114 S N -0.775 115.001 115.700 0.128 0.000 2.567 1114 S HA 0.376 4.846 4.470 0.000 0.000 0.270 1114 S C -2.874 171.744 174.600 0.031 0.000 1.152 1114 S CA -1.074 57.160 58.200 0.057 0.000 0.835 1114 S CB 2.022 65.228 63.200 0.010 0.000 1.115 1114 S HN -0.090 nan 8.310 nan 0.000 0.459 1115 P HA 0.358 nan 4.420 nan 0.000 0.267 1115 P C 0.377 177.676 177.300 -0.003 0.000 1.289 1115 P CA 0.121 63.224 63.100 0.005 0.000 0.866 1115 P CB 0.168 31.869 31.700 0.002 0.000 1.309 1116 A N 0.531 123.345 122.820 -0.009 0.000 2.322 1116 A HA 0.563 4.883 4.320 0.000 0.000 0.269 1116 A C 1.432 179.018 177.584 0.003 0.000 1.094 1116 A CA 0.084 52.111 52.037 -0.016 0.000 0.807 1116 A CB 0.500 19.473 19.000 -0.045 0.000 1.047 1116 A HN 0.086 nan 8.150 nan 0.000 0.487 1117 A N 0.686 123.506 122.820 0.001 0.000 2.208 1117 A HA 0.427 4.747 4.320 0.000 0.000 0.209 1117 A C 1.049 178.645 177.584 0.021 0.000 1.161 1117 A CA 1.445 53.488 52.037 0.010 0.000 0.782 1117 A CB -0.541 18.462 19.000 0.004 0.000 0.816 1117 A HN 1.544 nan 8.150 nan 0.000 0.477 1118 T N -5.564 109.003 114.554 0.022 0.000 2.816 1118 T HA 0.491 4.841 4.350 0.000 0.000 0.299 1118 T C -0.667 174.076 174.700 0.071 0.000 1.230 1118 T CA -0.739 61.389 62.100 0.046 0.000 1.007 1118 T CB 0.576 69.457 68.868 0.021 0.000 1.289 1118 T HN 0.290 nan 8.240 nan 0.000 0.508 1119 F N 2.178 122.093 119.950 -0.059 0.000 2.538 1119 F HA 0.347 4.874 4.527 0.000 0.000 0.382 1119 F C 0.423 176.158 175.800 -0.108 0.000 1.069 1119 F CA -0.252 57.691 58.000 -0.096 0.000 1.138 1119 F CB -0.245 38.703 39.000 -0.087 0.000 1.068 1119 F HN 0.551 nan 8.300 nan 0.000 0.556 1120 Q N 8.880 128.343 119.800 -0.562 0.000 3.090 1120 Q HA 0.166 4.506 4.340 0.000 0.000 0.241 1120 Q C -1.828 173.834 176.000 -0.563 0.000 0.958 1120 Q CA -1.629 53.862 55.803 -0.519 0.000 0.715 1120 Q CB 1.548 30.142 28.738 -0.240 0.000 1.298 1120 Q HN 0.431 nan 8.270 nan 0.000 0.468 1121 P HA -0.213 nan 4.420 nan 0.000 0.218 1121 P C 0.708 177.858 177.300 -0.249 0.000 1.146 1121 P CA 1.074 63.875 63.100 -0.499 0.000 0.813 1121 P CB 0.299 31.722 31.700 -0.462 0.000 0.778 1122 R N 0.397 120.768 120.500 -0.215 0.000 2.293 1122 R HA -0.020 4.320 4.340 0.000 0.000 0.219 1122 R C 2.213 178.458 176.300 -0.092 0.000 1.091 1122 R CA 1.463 57.494 56.100 -0.115 0.000 1.004 1122 R CB -0.493 29.753 30.300 -0.090 0.000 0.865 1122 R HN 0.349 nan 8.270 nan 0.000 0.469 1123 S N -0.822 114.807 115.700 -0.119 0.000 2.556 1123 S HA 0.172 4.642 4.470 0.000 0.000 0.216 1123 S C 0.620 175.187 174.600 -0.055 0.000 0.970 1123 S CA -0.333 57.821 58.200 -0.076 0.000 0.912 1123 S CB 0.259 63.411 63.200 -0.080 0.000 0.790 1123 S HN 0.015 nan 8.310 nan 0.000 0.504 1124 M N 2.643 122.201 119.600 -0.069 0.000 2.404 1124 M HA 0.388 4.869 4.480 0.000 0.000 0.338 1124 M C 0.341 176.639 176.300 -0.003 0.000 1.150 1124 M CA -0.612 54.669 55.300 -0.031 0.000 1.016 1124 M CB 2.100 34.663 32.600 -0.062 0.000 1.672 1124 M HN 0.245 nan 8.290 nan 0.000 0.448 1125 T N -0.516 114.055 114.554 0.029 0.000 2.754 1125 T HA 0.457 4.807 4.350 0.000 0.000 0.286 1125 T C 1.196 175.928 174.700 0.053 0.000 0.997 1125 T CA -0.231 61.893 62.100 0.040 0.000 0.982 1125 T CB 0.905 69.804 68.868 0.053 0.000 1.027 1125 T HN 0.712 nan 8.240 nan 0.000 0.529 1126 A N 0.240 123.093 122.820 0.055 0.000 1.883 1126 A HA -0.074 4.246 4.320 0.000 0.000 0.217 1126 A C 2.284 179.933 177.584 0.108 0.000 1.186 1126 A CA 2.026 54.105 52.037 0.070 0.000 0.624 1126 A CB -1.333 17.696 19.000 0.048 0.000 0.822 1126 A HN 0.983 nan 8.150 nan 0.000 0.444 1127 E N 0.042 120.301 120.200 0.098 0.000 2.110 1127 E HA -0.203 4.147 4.350 0.000 0.000 0.193 1127 E C 2.118 178.805 176.600 0.144 0.000 0.988 1127 E CA 1.816 58.300 56.400 0.139 0.000 0.804 1127 E CB -0.293 29.472 29.700 0.108 0.000 0.745 1127 E HN 0.744 nan 8.360 nan 0.000 0.458 1128 Q N -0.988 118.879 119.800 0.112 0.000 2.123 1128 Q HA -0.089 4.252 4.340 0.000 0.000 0.199 1128 Q C 2.422 178.439 176.000 0.029 0.000 0.966 1128 Q CA 1.370 57.226 55.803 0.088 0.000 0.845 1128 Q CB -0.118 28.716 28.738 0.159 0.000 0.907 1128 Q HN 0.385 nan 8.270 nan 0.000 0.439 1129 C N 0.203 119.551 119.300 0.080 0.000 2.432 1129 C HA -0.150 4.310 4.460 0.000 0.000 0.277 1129 C C 2.410 177.498 174.990 0.163 0.000 1.249 1129 C CA 0.470 59.555 59.018 0.112 0.000 1.725 1129 C CB -1.027 26.767 27.740 0.090 0.000 2.028 1129 C HN 0.537 nan 8.230 nan 0.000 0.477 1130 F N 2.111 122.088 119.950 0.045 0.000 2.069 1130 F HA -0.168 4.359 4.527 0.000 0.000 0.298 1130 F C 2.587 178.413 175.800 0.044 0.000 1.113 1130 F CA 1.731 59.784 58.000 0.089 0.000 1.214 1130 F CB -0.485 38.554 39.000 0.064 0.000 0.978 1130 F HN 0.111 nan 8.300 nan 0.000 0.474 1131 R N -1.028 119.314 120.500 -0.263 0.000 2.115 1131 R HA -0.154 4.186 4.340 0.000 0.000 0.230 1131 R C 2.253 178.175 176.300 -0.630 0.000 1.111 1131 R CA 1.528 57.288 56.100 -0.567 0.000 0.976 1131 R CB -0.885 29.029 30.300 -0.644 0.000 0.870 1131 R HN 0.411 nan 8.270 nan 0.000 0.445 1132 F N 1.609 121.161 119.950 -0.664 0.000 2.075 1132 F HA -0.142 4.385 4.527 0.000 0.000 0.297 1132 F C 1.903 177.643 175.800 -0.100 0.000 1.113 1132 F CA 1.433 59.266 58.000 -0.279 0.000 1.218 1132 F CB -0.217 38.753 39.000 -0.051 0.000 0.984 1132 F HN -0.139 nan 8.300 nan 0.000 0.472 1133 L N 0.311 121.574 121.223 0.068 0.000 2.083 1133 L HA -0.224 4.116 4.340 0.000 0.000 0.209 1133 L C 2.556 179.504 176.870 0.131 0.000 1.083 1133 L CA 1.683 56.566 54.840 0.073 0.000 0.752 1133 L CB -0.756 41.360 42.059 0.096 0.000 0.899 1133 L HN 0.146 nan 8.230 nan 0.000 0.433 1134 K N 0.388 120.742 120.400 -0.077 0.000 2.057 1134 K HA -0.206 4.114 4.320 0.000 0.000 0.207 1134 K C 1.962 178.523 176.600 -0.065 0.000 1.049 1134 K CA 1.482 57.632 56.287 -0.228 0.000 0.931 1134 K CB 0.033 32.154 32.500 -0.633 0.000 0.714 1134 K HN 0.325 nan 8.250 nan 0.000 0.440 1135 E N 0.513 120.645 120.200 -0.112 0.000 2.106 1135 E HA -0.174 4.176 4.350 0.000 0.000 0.192 1135 E C 2.117 178.677 176.600 -0.067 0.000 0.984 1135 E CA 1.024 57.388 56.400 -0.060 0.000 0.806 1135 E CB -0.033 29.652 29.700 -0.025 0.000 0.750 1135 E HN 0.335 nan 8.360 nan 0.000 0.458 1136 L N 0.046 121.188 121.223 -0.136 0.000 2.046 1136 L HA -0.207 4.133 4.340 0.000 0.000 0.208 1136 L C 2.546 179.436 176.870 0.033 0.000 1.077 1136 L CA 1.234 55.999 54.840 -0.125 0.000 0.747 1136 L CB -0.506 41.426 42.059 -0.211 0.000 0.896 1136 L HN 0.204 nan 8.230 nan 0.000 0.432 1137 Y N 1.215 121.535 120.300 0.033 0.000 2.145 1137 Y HA -0.306 4.244 4.550 0.000 0.000 0.286 1137 Y C 2.259 178.242 175.900 0.138 0.000 1.145 1137 Y CA 1.894 60.096 58.100 0.170 0.000 1.148 1137 Y CB -0.144 38.465 38.460 0.248 0.000 0.981 1137 Y HN 0.207 nan 8.280 nan 0.000 0.507 1138 D N -0.050 120.429 120.400 0.132 0.000 2.263 1138 D HA -0.175 4.465 4.640 0.000 0.000 0.208 1138 D C 2.048 178.330 176.300 -0.030 0.000 0.971 1138 D CA 1.513 55.522 54.000 0.016 0.000 0.867 1138 D CB -0.232 40.597 40.800 0.048 0.000 0.929 1138 D HN 0.507 nan 8.370 nan 0.000 0.492 1139 M N -0.045 119.538 119.600 -0.027 0.000 2.236 1139 M HA -0.035 4.445 4.480 0.000 0.000 0.266 1139 M C 1.328 177.602 176.300 -0.042 0.000 1.070 1139 M CA 0.427 55.704 55.300 -0.039 0.000 1.137 1139 M CB 0.070 32.636 32.600 -0.057 0.000 1.378 1139 M HN -0.229 nan 8.290 nan 0.000 0.426 1140 S N 0.000 115.667 115.700 -0.055 0.000 2.498 1140 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1140 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 1140 S CB 0.000 63.040 63.200 -0.267 0.000 0.593 1140 S HN 0.000 nan 8.310 nan 0.000 0.517