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 2bji_1_A DATA FIRST_RESID 1003 DATA SEQUENCE DPWQECMDYA VTLAGQAGEV VREALKNEMN IMVKSSPADL VTATDQKVEK DATA SEQUENCE MLITSIKEKY PSHSFIGEES VAAGEKSILT DNPTWIIDPI DGTTNFVHGF DATA SEQUENCE PFVAVSIGFV VNKKMEFGIV YSCLEDKMYT GRKGKGAFCN GQKLQVSHQE DATA SEQUENCE DITKSLLVTE LGSSRTPETV RIILSNIERL LCLPIHGIRG VGTAALNMCL DATA SEQUENCE VAAGAADAYY EMGIHCWDVA GAGIIVTEAG GVLLDVTGGP FDLMSRRVIA DATA SEQUENCE SSNKTLAERI AKEIQIIPLQ RDDED 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 1003 D HA 0.000 nan 4.640 nan 0.000 0.175 1003 D C 0.000 176.261 176.300 -0.065 0.000 2.045 1003 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 1003 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 1004 P HA -0.084 nan 4.420 nan 0.000 0.215 1004 P C 1.313 178.681 177.300 0.113 0.000 1.157 1004 P CA 1.329 64.347 63.100 -0.136 0.000 0.874 1004 P CB 0.019 31.422 31.700 -0.494 0.000 0.790 1005 W N -1.074 120.264 121.300 0.062 0.000 2.519 1005 W HA -0.089 4.571 4.660 0.000 0.000 0.266 1005 W C 2.509 179.007 176.519 -0.035 0.000 1.253 1005 W CA -0.263 57.114 57.345 0.054 0.000 1.274 1005 W CB -0.460 29.128 29.460 0.214 0.000 1.114 1005 W HN -0.004 nan 8.180 nan 0.000 0.596 1006 Q N 1.326 121.223 119.800 0.161 0.000 2.119 1006 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 1006 Q C 1.717 177.718 176.000 0.002 0.000 0.972 1006 Q CA 1.678 57.493 55.803 0.020 0.000 0.847 1006 Q CB -0.252 28.496 28.738 0.016 0.000 0.903 1006 Q HN 0.306 nan 8.270 nan 0.000 0.433 1007 E N -1.028 119.216 120.200 0.074 0.000 2.077 1007 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 1007 E C 2.138 178.853 176.600 0.192 0.000 0.989 1007 E CA 1.257 57.728 56.400 0.119 0.000 0.800 1007 E CB -0.179 29.610 29.700 0.149 0.000 0.746 1007 E HN 0.407 nan 8.360 nan 0.000 0.452 1008 C N 0.752 120.165 119.300 0.189 0.000 2.413 1008 C HA -0.189 4.271 4.460 -0.000 0.000 0.276 1008 C C 2.756 177.848 174.990 0.170 0.000 1.236 1008 C CA 0.817 59.971 59.018 0.226 0.000 1.735 1008 C CB -0.732 26.972 27.740 -0.060 0.000 2.031 1008 C HN 0.504 nan 8.230 nan 0.000 0.474 1009 M N 0.901 120.284 119.600 -0.361 0.000 2.086 1009 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 1009 M C 1.752 177.896 176.300 -0.260 0.000 1.067 1009 M CA 1.965 56.751 55.300 -0.857 0.000 1.116 1009 M CB -0.442 31.410 32.600 -1.248 0.000 1.348 1009 M HN 0.294 nan 8.290 nan 0.000 0.407 1010 D N -0.463 119.868 120.400 -0.114 0.000 2.123 1010 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 1010 D C 1.695 178.032 176.300 0.061 0.000 0.992 1010 D CA 1.410 55.394 54.000 -0.027 0.000 0.833 1010 D CB -0.642 40.161 40.800 0.005 0.000 0.954 1010 D HN 0.506 nan 8.370 nan 0.000 0.455 1011 Y N 1.493 121.813 120.300 0.033 0.000 2.145 1011 Y HA -0.128 4.422 4.550 -0.000 0.000 0.286 1011 Y C 2.246 178.183 175.900 0.062 0.000 1.145 1011 Y CA 1.610 59.749 58.100 0.066 0.000 1.148 1011 Y CB -0.540 38.010 38.460 0.149 0.000 0.981 1011 Y HN -0.051 nan 8.280 nan 0.000 0.507 1012 A N -0.732 122.124 122.820 0.061 0.000 1.972 1012 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 1012 A C 2.324 179.887 177.584 -0.036 0.000 1.169 1012 A CA 1.770 53.818 52.037 0.019 0.000 0.635 1012 A CB -1.245 18.014 19.000 0.431 0.000 0.810 1012 A HN 0.351 nan 8.150 nan 0.000 0.446 1013 V N -0.541 119.345 119.914 -0.047 0.000 2.427 1013 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 1013 V C 2.712 178.716 176.094 -0.150 0.000 1.051 1013 V CA 2.403 64.654 62.300 -0.081 0.000 1.048 1013 V CB -1.100 30.672 31.823 -0.084 0.000 0.666 1013 V HN 0.588 nan 8.190 nan 0.000 0.456 1014 T N 0.358 114.813 114.554 -0.164 0.000 2.746 1014 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 1014 T C 1.871 176.437 174.700 -0.223 0.000 1.039 1014 T CA 1.432 63.423 62.100 -0.183 0.000 1.142 1014 T CB -0.249 68.530 68.868 -0.149 0.000 0.866 1014 T HN 0.293 nan 8.240 nan 0.000 0.444 1015 L N 0.643 121.680 121.223 -0.310 0.000 2.093 1015 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 1015 L C 3.033 179.814 176.870 -0.147 0.000 1.085 1015 L CA 1.069 55.748 54.840 -0.267 0.000 0.755 1015 L CB -0.672 41.170 42.059 -0.362 0.000 0.904 1015 L HN 0.242 nan 8.230 nan 0.000 0.435 1016 A N 0.453 123.204 122.820 -0.115 0.000 1.902 1016 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 1016 A C 2.404 179.914 177.584 -0.124 0.000 1.181 1016 A CA 1.759 53.766 52.037 -0.050 0.000 0.623 1016 A CB -1.202 17.791 19.000 -0.011 0.000 0.818 1016 A HN 0.441 nan 8.150 nan 0.000 0.443 1017 G N -0.909 107.718 108.800 -0.289 0.000 2.418 1017 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 1017 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 1017 G C 1.612 176.450 174.900 -0.103 0.000 1.158 1017 G CA 1.055 45.942 45.100 -0.355 0.000 0.771 1017 G HN 0.637 nan 8.290 nan 0.000 0.545 1018 Q N 0.160 119.907 119.800 -0.089 0.000 2.084 1018 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 1018 Q C 3.019 179.016 176.000 -0.004 0.000 0.978 1018 Q CA 1.264 57.040 55.803 -0.044 0.000 0.844 1018 Q CB -0.275 28.423 28.738 -0.067 0.000 0.898 1018 Q HN 0.470 nan 8.270 nan 0.000 0.426 1019 A N 0.862 123.681 122.820 -0.001 0.000 1.902 1019 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 1019 A C 2.291 179.920 177.584 0.075 0.000 1.181 1019 A CA 1.665 53.715 52.037 0.023 0.000 0.623 1019 A CB -1.247 17.765 19.000 0.020 0.000 0.818 1019 A HN 0.492 nan 8.150 nan 0.000 0.443 1020 G N -0.501 108.411 108.800 0.187 0.000 2.432 1020 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 1020 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 1020 G C 1.435 176.430 174.900 0.158 0.000 1.135 1020 G CA 1.362 46.617 45.100 0.257 0.000 0.767 1020 G HN 0.589 nan 8.290 nan 0.000 0.550 1021 E N 0.268 120.548 120.200 0.133 0.000 2.106 1021 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 1021 E C 2.538 179.173 176.600 0.058 0.000 0.984 1021 E CA 0.761 57.210 56.400 0.082 0.000 0.806 1021 E CB -0.319 29.415 29.700 0.056 0.000 0.750 1021 E HN 0.193 nan 8.360 nan 0.000 0.458 1022 V N -0.239 119.701 119.914 0.043 0.000 2.295 1022 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 1022 V C 2.367 178.489 176.094 0.047 0.000 1.049 1022 V CA 1.555 63.874 62.300 0.032 0.000 1.024 1022 V CB -0.396 31.431 31.823 0.007 0.000 0.648 1022 V HN 0.196 nan 8.190 nan 0.000 0.447 1023 V N -0.081 119.850 119.914 0.029 0.000 2.287 1023 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 1023 V C 2.588 178.782 176.094 0.167 0.000 1.053 1023 V CA 2.169 64.491 62.300 0.037 0.000 1.027 1023 V CB -0.790 30.995 31.823 -0.062 0.000 0.646 1023 V HN 0.476 nan 8.190 nan 0.000 0.447 1024 R N -0.290 120.274 120.500 0.107 0.000 2.096 1024 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 1024 R C 2.282 178.636 176.300 0.091 0.000 1.127 1024 R CA 1.633 57.792 56.100 0.098 0.000 0.968 1024 R CB -0.279 30.055 30.300 0.056 0.000 0.861 1024 R HN 0.610 nan 8.270 nan 0.000 0.440 1025 E N 0.226 120.473 120.200 0.080 0.000 2.204 1025 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 1025 E C 1.826 178.474 176.600 0.079 0.000 0.989 1025 E CA 0.892 57.329 56.400 0.061 0.000 0.824 1025 E CB 0.047 29.774 29.700 0.046 0.000 0.756 1025 E HN 0.344 nan 8.360 nan 0.000 0.477 1026 A N 0.687 123.591 122.820 0.139 0.000 2.066 1026 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 1026 A C 2.027 179.677 177.584 0.111 0.000 1.157 1026 A CA 0.497 52.640 52.037 0.177 0.000 0.670 1026 A CB -0.322 18.877 19.000 0.331 0.000 0.804 1026 A HN 0.156 nan 8.150 nan 0.000 0.453 1027 L N -0.927 120.361 121.223 0.107 0.000 2.191 1027 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 1027 L C 2.436 179.260 176.870 -0.076 0.000 1.103 1027 L CA 1.456 56.256 54.840 -0.067 0.000 0.769 1027 L CB -0.303 41.754 42.059 -0.003 0.000 0.908 1027 L HN 0.342 nan 8.230 nan 0.000 0.438 1028 K N 0.135 120.523 120.400 -0.021 0.000 2.002 1028 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 1028 K C 0.714 177.294 176.600 -0.034 0.000 1.048 1028 K CA 0.953 57.226 56.287 -0.023 0.000 0.930 1028 K CB -0.153 32.346 32.500 -0.002 0.000 0.714 1028 K HN 0.348 nan 8.250 nan 0.000 0.438 1029 N N 0.492 119.177 118.700 -0.025 0.000 2.413 1029 N HA 0.035 4.775 4.740 -0.000 0.000 0.266 1029 N C -0.548 174.939 175.510 -0.040 0.000 1.238 1029 N CA -0.494 52.544 53.050 -0.021 0.000 0.972 1029 N CB 0.608 39.096 38.487 0.001 0.000 1.210 1029 N HN 0.080 nan 8.380 nan 0.000 0.547 1030 E N 0.519 120.702 120.200 -0.029 0.000 2.404 1030 E HA 0.078 4.428 4.350 -0.000 0.000 0.261 1030 E C -0.939 175.643 176.600 -0.030 0.000 1.074 1030 E CA 0.160 56.539 56.400 -0.036 0.000 0.917 1030 E CB 0.586 30.272 29.700 -0.024 0.000 0.965 1030 E HN 0.322 nan 8.360 nan 0.000 0.433 1031 M N 2.946 122.519 119.600 -0.044 0.000 2.535 1031 M HA 0.229 4.709 4.480 -0.000 0.000 0.314 1031 M C -0.667 175.626 176.300 -0.011 0.000 1.153 1031 M CA -0.960 54.324 55.300 -0.027 0.000 0.924 1031 M CB 1.877 34.433 32.600 -0.073 0.000 1.710 1031 M HN 0.368 nan 8.290 nan 0.000 0.451 1032 N N 2.973 121.682 118.700 0.015 0.000 2.546 1032 N HA 0.432 5.172 4.740 -0.000 0.000 0.238 1032 N C -1.673 173.850 175.510 0.023 0.000 0.984 1032 N CA -0.219 52.839 53.050 0.013 0.000 0.935 1032 N CB 0.417 38.913 38.487 0.016 0.000 1.122 1032 N HN 0.563 nan 8.380 nan 0.000 0.510 1033 I N 3.775 124.352 120.570 0.012 0.000 2.297 1033 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 1033 I C 0.127 176.258 176.117 0.023 0.000 1.033 1033 I CA -0.267 61.046 61.300 0.021 0.000 1.253 1033 I CB 0.702 38.706 38.000 0.005 0.000 1.396 1033 I HN 0.331 nan 8.210 nan 0.000 0.476 1034 M N 6.558 126.176 119.600 0.031 0.000 2.644 1034 M HA 0.565 5.045 4.480 -0.000 0.000 0.316 1034 M C -0.463 175.856 176.300 0.032 0.000 1.200 1034 M CA -0.892 54.423 55.300 0.026 0.000 0.944 1034 M CB 2.552 35.164 32.600 0.020 0.000 1.691 1034 M HN 0.419 nan 8.290 nan 0.000 0.471 1035 V N -0.646 119.286 119.914 0.029 0.000 2.715 1035 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 1035 V C -0.365 175.748 176.094 0.031 0.000 1.054 1035 V CA -0.546 61.774 62.300 0.035 0.000 0.928 1035 V CB 1.891 33.735 31.823 0.035 0.000 1.007 1035 V HN 0.923 nan 8.190 nan 0.000 0.437 1036 K N 2.156 122.579 120.400 0.038 0.000 4.224 1036 K HA 0.256 4.576 4.320 -0.000 0.000 0.207 1036 K C 1.826 178.454 176.600 0.047 0.000 1.175 1036 K CA 0.783 57.093 56.287 0.038 0.000 1.769 1036 K CB -0.137 32.387 32.500 0.039 0.000 2.478 1036 K HN 0.800 nan 8.250 nan 0.000 0.507 1037 S N 0.649 116.386 115.700 0.062 0.000 2.562 1037 S HA 0.017 4.487 4.470 -0.000 0.000 0.221 1037 S C 0.512 175.147 174.600 0.058 0.000 0.975 1037 S CA 0.252 58.492 58.200 0.068 0.000 0.918 1037 S CB -0.192 63.067 63.200 0.098 0.000 0.772 1037 S HN 0.384 nan 8.310 nan 0.000 0.531 1038 S N -0.540 115.192 115.700 0.053 0.000 2.587 1038 S HA 0.537 5.007 4.470 -0.000 0.000 0.269 1038 S C -3.061 171.563 174.600 0.041 0.000 1.154 1038 S CA -1.001 57.225 58.200 0.044 0.000 0.824 1038 S CB 0.875 64.102 63.200 0.045 0.000 1.118 1038 S HN -0.052 nan 8.310 nan 0.000 0.462 1039 P HA 0.130 nan 4.420 nan 0.000 0.223 1039 P C 0.839 178.162 177.300 0.039 0.000 1.144 1039 P CA 1.495 64.615 63.100 0.033 0.000 0.783 1039 P CB -0.064 31.651 31.700 0.027 0.000 0.771 1040 A N -1.396 121.448 122.820 0.041 0.000 2.390 1040 A HA 0.116 4.436 4.320 -0.000 0.000 0.232 1040 A C 0.568 178.187 177.584 0.058 0.000 1.233 1040 A CA 0.007 52.072 52.037 0.045 0.000 0.907 1040 A CB -0.353 18.666 19.000 0.032 0.000 0.967 1040 A HN -0.034 nan 8.150 nan 0.000 0.512 1041 D N 1.252 121.689 120.400 0.062 0.000 2.479 1041 D HA 0.439 5.078 4.640 -0.000 0.000 0.218 1041 D C -0.299 176.044 176.300 0.072 0.000 1.131 1041 D CA 0.077 54.122 54.000 0.076 0.000 0.916 1041 D CB -0.062 40.789 40.800 0.084 0.000 1.022 1041 D HN 0.279 nan 8.370 nan 0.000 0.515 1042 L N 2.287 123.558 121.223 0.080 0.000 2.375 1042 L HA 0.674 5.014 4.340 -0.000 0.000 0.268 1042 L C -0.004 176.911 176.870 0.074 0.000 1.058 1042 L CA -1.116 53.770 54.840 0.078 0.000 0.803 1042 L CB 1.782 43.898 42.059 0.095 0.000 1.212 1042 L HN 0.062 nan 8.230 nan 0.000 0.451 1043 V N 0.644 120.595 119.914 0.063 0.000 3.012 1043 V HA 0.667 4.787 4.120 -0.000 0.000 0.307 1043 V C -0.406 175.727 176.094 0.065 0.000 1.166 1043 V CA -0.104 62.226 62.300 0.050 0.000 0.974 1043 V CB 2.660 34.492 31.823 0.014 0.000 1.040 1043 V HN 0.975 nan 8.190 nan 0.000 0.428 1044 T N 2.629 117.231 114.554 0.080 0.000 2.926 1044 T HA 0.735 5.085 4.350 -0.000 0.000 0.289 1044 T C 1.099 175.834 174.700 0.058 0.000 1.054 1044 T CA 0.018 62.180 62.100 0.103 0.000 1.015 1044 T CB 1.823 70.832 68.868 0.235 0.000 1.167 1044 T HN 1.383 nan 8.240 nan 0.000 0.526 1045 A N 0.852 123.707 122.820 0.058 0.000 1.978 1045 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 1045 A C 2.282 179.877 177.584 0.017 0.000 1.170 1045 A CA 2.297 54.352 52.037 0.029 0.000 0.636 1045 A CB -1.785 17.233 19.000 0.030 0.000 0.810 1045 A HN 0.936 nan 8.150 nan 0.000 0.448 1046 T N 0.446 115.027 114.554 0.045 0.000 2.746 1046 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 1046 T C 1.413 176.054 174.700 -0.099 0.000 1.039 1046 T CA 1.760 63.853 62.100 -0.012 0.000 1.142 1046 T CB -0.541 68.335 68.868 0.014 0.000 0.866 1046 T HN 0.622 nan 8.240 nan 0.000 0.444 1047 D N 1.340 121.673 120.400 -0.113 0.000 2.116 1047 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 1047 D C 2.393 178.634 176.300 -0.099 0.000 0.998 1047 D CA 1.159 55.082 54.000 -0.128 0.000 0.836 1047 D CB -0.248 40.493 40.800 -0.098 0.000 0.951 1047 D HN 0.467 nan 8.370 nan 0.000 0.449 1048 Q N 0.033 119.790 119.800 -0.071 0.000 2.119 1048 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 1048 Q C 2.076 178.038 176.000 -0.064 0.000 0.972 1048 Q CA 0.935 56.697 55.803 -0.069 0.000 0.847 1048 Q CB -0.050 28.658 28.738 -0.049 0.000 0.903 1048 Q HN 0.228 nan 8.270 nan 0.000 0.433 1049 K N 0.618 120.986 120.400 -0.052 0.000 2.002 1049 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 1049 K C 1.975 178.540 176.600 -0.057 0.000 1.048 1049 K CA 1.320 57.579 56.287 -0.047 0.000 0.930 1049 K CB -0.036 32.444 32.500 -0.032 0.000 0.714 1049 K HN 0.007 nan 8.250 nan 0.000 0.438 1050 V N 1.532 121.405 119.914 -0.067 0.000 2.343 1050 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 1050 V C 2.337 178.391 176.094 -0.066 0.000 1.051 1050 V CA 2.189 64.449 62.300 -0.066 0.000 1.036 1050 V CB -0.472 31.304 31.823 -0.079 0.000 0.654 1050 V HN 0.486 nan 8.190 nan 0.000 0.451 1051 E N 0.169 120.323 120.200 -0.077 0.000 2.051 1051 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 1051 E C 2.266 178.815 176.600 -0.085 0.000 0.991 1051 E CA 1.484 57.837 56.400 -0.079 0.000 0.799 1051 E CB -0.046 29.593 29.700 -0.102 0.000 0.748 1051 E HN 0.562 nan 8.360 nan 0.000 0.449 1052 K N 0.088 120.436 120.400 -0.086 0.000 2.097 1052 K HA -0.128 4.191 4.320 -0.000 0.000 0.205 1052 K C 2.234 178.775 176.600 -0.098 0.000 1.050 1052 K CA 1.229 57.459 56.287 -0.095 0.000 0.938 1052 K CB -0.187 32.266 32.500 -0.078 0.000 0.718 1052 K HN 0.253 nan 8.250 nan 0.000 0.442 1053 M N 1.229 120.782 119.600 -0.079 0.000 2.080 1053 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 1053 M C 1.877 178.123 176.300 -0.090 0.000 1.068 1053 M CA 1.744 56.999 55.300 -0.075 0.000 1.109 1053 M CB -0.368 32.196 32.600 -0.060 0.000 1.342 1053 M HN 0.169 nan 8.290 nan 0.000 0.405 1054 L N -0.188 120.982 121.223 -0.087 0.000 2.027 1054 L HA -0.231 4.109 4.340 -0.000 0.000 0.206 1054 L C 2.493 179.279 176.870 -0.140 0.000 1.074 1054 L CA 1.175 55.960 54.840 -0.091 0.000 0.745 1054 L CB -0.592 41.442 42.059 -0.042 0.000 0.898 1054 L HN 0.298 nan 8.230 nan 0.000 0.433 1055 I N -0.284 120.176 120.570 -0.183 0.000 2.252 1055 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 1055 I C 2.737 178.604 176.117 -0.417 0.000 1.102 1055 I CA 1.794 62.854 61.300 -0.400 0.000 1.385 1055 I CB -0.639 37.111 38.000 -0.416 0.000 1.064 1055 I HN 0.437 nan 8.210 nan 0.000 0.414 1056 T N -1.997 112.406 114.554 -0.252 0.000 2.788 1056 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 1056 T C 1.988 176.600 174.700 -0.147 0.000 1.044 1056 T CA 1.661 63.644 62.100 -0.194 0.000 1.139 1056 T CB -0.489 68.303 68.868 -0.126 0.000 0.867 1056 T HN 0.190 nan 8.240 nan 0.000 0.454 1057 S N 1.556 117.192 115.700 -0.107 0.000 2.355 1057 S HA 0.131 4.601 4.470 -0.000 0.000 0.222 1057 S C 2.031 176.643 174.600 0.021 0.000 1.031 1057 S CA 1.147 59.334 58.200 -0.021 0.000 0.993 1057 S CB -0.454 62.751 63.200 0.008 0.000 0.859 1057 S HN 0.499 nan 8.310 nan 0.000 0.453 1058 I N 1.489 122.044 120.570 -0.026 0.000 2.252 1058 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 1058 I C 2.512 178.668 176.117 0.065 0.000 1.102 1058 I CA 1.131 62.440 61.300 0.015 0.000 1.385 1058 I CB -0.261 37.574 38.000 -0.274 0.000 1.064 1058 I HN 0.218 nan 8.210 nan 0.000 0.414 1059 K N 0.885 121.250 120.400 -0.057 0.000 2.097 1059 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 1059 K C 2.201 178.794 176.600 -0.012 0.000 1.049 1059 K CA 1.329 57.631 56.287 0.024 0.000 0.933 1059 K CB -0.055 32.305 32.500 -0.233 0.000 0.717 1059 K HN 0.198 nan 8.250 nan 0.000 0.442 1060 E N 0.915 121.064 120.200 -0.085 0.000 2.110 1060 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 1060 E C 1.467 177.952 176.600 -0.192 0.000 0.988 1060 E CA 1.156 57.492 56.400 -0.106 0.000 0.804 1060 E CB 0.240 29.878 29.700 -0.103 0.000 0.745 1060 E HN 0.195 nan 8.360 nan 0.000 0.458 1061 K N -0.310 119.893 120.400 -0.328 0.000 2.116 1061 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 1061 K C 0.404 176.492 176.600 -0.854 0.000 1.052 1061 K CA 0.700 56.567 56.287 -0.701 0.000 0.952 1061 K CB 0.046 31.869 32.500 -1.128 0.000 0.729 1061 K HN 0.176 nan 8.250 nan 0.000 0.446 1062 Y N 0.718 120.979 120.300 -0.065 0.000 2.562 1062 Y HA 0.239 4.789 4.550 -0.000 0.000 0.363 1062 Y C -1.902 173.997 175.900 -0.001 0.000 0.991 1062 Y CA -2.587 55.421 58.100 -0.154 0.000 1.121 1062 Y CB 0.880 39.101 38.460 -0.397 0.000 1.159 1062 Y HN -0.008 nan 8.280 nan 0.000 0.651 1063 P HA -0.101 nan 4.420 nan 0.000 0.230 1063 P C 1.256 178.701 177.300 0.243 0.000 1.158 1063 P CA 1.236 64.443 63.100 0.178 0.000 0.769 1063 P CB 0.350 32.104 31.700 0.091 0.000 0.807 1064 S N -2.506 113.353 115.700 0.265 0.000 2.558 1064 S HA -0.002 4.468 4.470 -0.000 0.000 0.217 1064 S C 0.862 175.697 174.600 0.391 0.000 0.975 1064 S CA -0.350 58.028 58.200 0.297 0.000 0.912 1064 S CB -1.177 62.194 63.200 0.285 0.000 0.776 1064 S HN 0.275 nan 8.310 nan 0.000 0.526 1065 H N 0.977 120.214 119.070 0.278 0.000 2.597 1065 H HA 0.456 5.012 4.556 -0.000 0.000 0.370 1065 H C -0.061 175.281 175.328 0.024 0.000 1.281 1065 H CA -0.547 55.594 56.048 0.155 0.000 1.422 1065 H CB 0.827 30.765 29.762 0.293 0.000 1.524 1065 H HN 0.191 nan 8.280 nan 0.000 0.607 1066 S N 0.423 116.081 115.700 -0.071 0.000 2.690 1066 S HA 0.441 4.911 4.470 -0.000 0.000 0.291 1066 S C -1.016 173.308 174.600 -0.459 0.000 1.138 1066 S CA -0.685 57.454 58.200 -0.102 0.000 1.013 1066 S CB 0.720 63.889 63.200 -0.051 0.000 1.053 1066 S HN 0.312 nan 8.310 nan 0.000 0.539 1067 F N 0.917 120.983 119.950 0.194 0.000 2.556 1067 F HA 0.593 5.120 4.527 -0.000 0.000 0.314 1067 F C -0.377 175.504 175.800 0.136 0.000 1.106 1067 F CA -0.688 57.429 58.000 0.194 0.000 0.911 1067 F CB 1.252 40.343 39.000 0.151 0.000 1.190 1067 F HN 0.259 nan 8.300 nan 0.000 0.448 1068 I N 2.443 123.185 120.570 0.287 0.000 2.468 1068 I HA 0.572 4.742 4.170 -0.000 0.000 0.284 1068 I C -0.198 176.052 176.117 0.223 0.000 1.038 1068 I CA -0.492 60.952 61.300 0.239 0.000 1.083 1068 I CB 1.805 39.947 38.000 0.236 0.000 1.223 1068 I HN 0.729 nan 8.210 nan 0.000 0.443 1069 G N 3.451 112.298 108.800 0.079 0.000 2.513 1069 G HA2 0.295 4.255 3.960 -0.000 0.000 0.317 1069 G HA3 0.295 4.255 3.960 -0.000 0.000 0.317 1069 G C 0.348 174.961 174.900 -0.479 0.000 1.277 1069 G CA -0.335 44.704 45.100 -0.102 0.000 0.955 1069 G HN 0.750 nan 8.290 nan 0.000 0.484 1070 E N 0.991 120.618 120.200 -0.954 0.000 2.049 1070 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 1070 E C 1.569 177.688 176.600 -0.802 0.000 1.007 1070 E CA 1.663 57.044 56.400 -1.697 0.000 0.809 1070 E CB 0.170 28.927 29.700 -1.571 0.000 0.749 1070 E HN 0.490 nan 8.360 nan 0.000 0.450 1071 E N 0.081 120.003 120.200 -0.463 0.000 2.216 1071 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 1071 E C 2.225 178.708 176.600 -0.194 0.000 0.988 1071 E CA 0.541 56.781 56.400 -0.266 0.000 0.834 1071 E CB -0.043 29.545 29.700 -0.187 0.000 0.772 1071 E HN 0.155 nan 8.360 nan 0.000 0.479 1072 S N 0.826 116.414 115.700 -0.186 0.000 2.368 1072 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 1072 S C 2.253 176.802 174.600 -0.086 0.000 1.030 1072 S CA 1.066 59.202 58.200 -0.107 0.000 0.999 1072 S CB -0.194 62.965 63.200 -0.069 0.000 0.844 1072 S HN 0.062 nan 8.310 nan 0.000 0.459 1073 V N 2.109 121.947 119.914 -0.126 0.000 2.343 1073 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 1073 V C 2.641 178.705 176.094 -0.051 0.000 1.051 1073 V CA 1.617 63.886 62.300 -0.052 0.000 1.036 1073 V CB -1.241 30.579 31.823 -0.006 0.000 0.654 1073 V HN 0.540 nan 8.190 nan 0.000 0.451 1074 A N 0.012 122.765 122.820 -0.112 0.000 1.978 1074 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 1074 A C 2.227 179.788 177.584 -0.039 0.000 1.170 1074 A CA 1.906 53.904 52.037 -0.065 0.000 0.636 1074 A CB -0.549 18.398 19.000 -0.089 0.000 0.810 1074 A HN 0.608 nan 8.150 nan 0.000 0.448 1075 A N -2.300 120.491 122.820 -0.048 0.000 2.238 1075 A HA 0.433 4.753 4.320 -0.000 0.000 0.208 1075 A C 1.622 179.198 177.584 -0.013 0.000 1.177 1075 A CA 1.267 53.286 52.037 -0.030 0.000 0.804 1075 A CB -0.543 18.435 19.000 -0.037 0.000 0.823 1075 A HN 1.737 nan 8.150 nan 0.000 0.482 1076 G N -1.160 107.636 108.800 -0.005 0.000 2.260 1076 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.179 1076 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.179 1076 G C -0.087 174.824 174.900 0.018 0.000 1.002 1076 G CA 0.018 45.123 45.100 0.010 0.000 0.677 1076 G HN 0.386 nan 8.290 nan 0.000 0.486 1077 E N 1.527 121.736 120.200 0.014 0.000 2.404 1077 E HA 0.474 4.824 4.350 -0.000 0.000 0.261 1077 E C 0.911 177.542 176.600 0.051 0.000 1.074 1077 E CA -0.015 56.404 56.400 0.031 0.000 0.917 1077 E CB 0.489 30.205 29.700 0.027 0.000 0.965 1077 E HN 0.635 nan 8.360 nan 0.000 0.433 1078 K N -0.348 120.089 120.400 0.062 0.000 2.154 1078 K HA 0.385 4.705 4.320 -0.000 0.000 0.264 1078 K C -0.443 176.215 176.600 0.098 0.000 1.008 1078 K CA -0.612 55.718 56.287 0.072 0.000 0.937 1078 K CB 1.046 33.581 32.500 0.058 0.000 1.002 1078 K HN 0.341 nan 8.250 nan 0.000 0.469 1079 S N 3.158 118.925 115.700 0.111 0.000 2.252 1079 S HA 0.274 4.744 4.470 -0.000 0.000 0.180 1079 S C -0.256 174.394 174.600 0.083 0.000 1.534 1079 S CA -0.969 57.313 58.200 0.137 0.000 1.141 1079 S CB -0.109 63.230 63.200 0.231 0.000 1.122 1079 S HN 0.479 nan 8.310 nan 0.000 0.475 1080 I N 3.346 123.952 120.570 0.060 0.000 2.315 1080 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 1080 I C -0.243 175.877 176.117 0.005 0.000 1.006 1080 I CA -1.127 60.189 61.300 0.027 0.000 1.265 1080 I CB 1.182 39.197 38.000 0.025 0.000 1.387 1080 I HN 0.561 nan 8.210 nan 0.000 0.475 1081 L N 8.502 129.712 121.223 -0.021 0.000 2.257 1081 L HA 0.465 4.805 4.340 -0.000 0.000 0.290 1081 L C 0.585 177.416 176.870 -0.066 0.000 1.044 1081 L CA 0.183 54.990 54.840 -0.054 0.000 0.810 1081 L CB 0.949 42.965 42.059 -0.072 0.000 1.193 1081 L HN 0.813 nan 8.230 nan 0.000 0.425 1082 T N -0.399 114.108 114.554 -0.077 0.000 2.889 1082 T HA 0.377 4.727 4.350 -0.000 0.000 0.278 1082 T C 0.591 175.221 174.700 -0.117 0.000 0.995 1082 T CA -0.596 61.457 62.100 -0.077 0.000 0.966 1082 T CB 0.846 69.681 68.868 -0.055 0.000 1.237 1082 T HN 0.486 nan 8.240 nan 0.000 0.591 1083 D N 0.091 120.429 120.400 -0.104 0.000 2.269 1083 D HA 0.027 4.667 4.640 -0.000 0.000 0.208 1083 D C 0.665 176.861 176.300 -0.173 0.000 0.963 1083 D CA 0.515 54.438 54.000 -0.128 0.000 0.864 1083 D CB -0.513 40.238 40.800 -0.082 0.000 0.936 1083 D HN 0.506 nan 8.370 nan 0.000 0.505 1084 N N 1.406 120.013 118.700 -0.153 0.000 2.353 1084 N HA -0.024 4.716 4.740 -0.000 0.000 0.248 1084 N C -2.612 172.675 175.510 -0.371 0.000 1.240 1084 N CA -0.783 52.157 53.050 -0.183 0.000 0.862 1084 N CB 0.589 39.014 38.487 -0.102 0.000 1.086 1084 N HN -0.161 nan 8.380 nan 0.000 0.453 1085 P HA 0.006 nan 4.420 nan 0.000 0.260 1085 P C -1.130 175.664 177.300 -0.844 0.000 1.185 1085 P CA 0.547 63.029 63.100 -1.030 0.000 0.763 1085 P CB 0.388 31.292 31.700 -1.327 0.000 0.776 1086 T N 4.008 118.005 114.554 -0.929 0.000 2.841 1086 T HA 0.316 4.666 4.350 -0.000 0.000 0.285 1086 T C -0.970 173.367 174.700 -0.605 0.000 0.991 1086 T CA -0.363 61.393 62.100 -0.574 0.000 0.966 1086 T CB 0.516 69.162 68.868 -0.370 0.000 0.962 1086 T HN 0.191 nan 8.240 nan 0.000 0.438 1087 W N 3.562 124.671 121.300 -0.319 0.000 2.331 1087 W HA 0.596 5.255 4.660 -0.000 0.000 0.306 1087 W C -0.157 176.372 176.519 0.017 0.000 1.162 1087 W CA -0.843 56.455 57.345 -0.078 0.000 1.232 1087 W CB 0.313 29.791 29.460 0.030 0.000 1.235 1087 W HN 0.407 nan 8.180 nan 0.000 0.479 1088 I N 5.798 126.507 120.570 0.232 0.000 2.354 1088 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 1088 I C -0.363 175.930 176.117 0.293 0.000 1.007 1088 I CA -0.762 60.683 61.300 0.242 0.000 1.167 1088 I CB 0.638 38.736 38.000 0.164 0.000 1.320 1088 I HN 0.223 nan 8.210 nan 0.000 0.458 1089 I N 5.238 125.981 120.570 0.288 0.000 2.436 1089 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 1089 I C -0.733 175.459 176.117 0.125 0.000 1.010 1089 I CA -0.432 61.001 61.300 0.222 0.000 1.098 1089 I CB 2.110 40.228 38.000 0.196 0.000 1.266 1089 I HN 0.466 nan 8.210 nan 0.000 0.434 1090 D N 8.898 129.386 120.400 0.146 0.000 2.460 1090 D HA 0.280 4.920 4.640 -0.000 0.000 0.232 1090 D C -1.723 174.597 176.300 0.034 0.000 1.079 1090 D CA -2.192 51.852 54.000 0.073 0.000 0.864 1090 D CB 2.044 42.982 40.800 0.230 0.000 1.048 1090 D HN 0.186 nan 8.370 nan 0.000 0.523 1091 P HA -0.007 nan 4.420 nan 0.000 0.217 1091 P C 0.352 177.618 177.300 -0.057 0.000 1.151 1091 P CA 0.701 63.775 63.100 -0.043 0.000 0.828 1091 P CB 0.866 32.513 31.700 -0.088 0.000 0.788 1092 I N -0.058 120.466 120.570 -0.076 0.000 2.497 1092 I HA 0.276 4.445 4.170 -0.000 0.000 0.284 1092 I C -0.827 175.289 176.117 -0.001 0.000 1.060 1092 I CA -0.793 60.455 61.300 -0.087 0.000 1.071 1092 I CB 2.003 39.861 38.000 -0.236 0.000 1.216 1092 I HN -0.264 nan 8.210 nan 0.000 0.442 1093 D N 5.281 125.711 120.400 0.050 0.000 2.317 1093 D HA 0.561 5.201 4.640 -0.000 0.000 0.234 1093 D C 0.591 176.953 176.300 0.103 0.000 1.112 1093 D CA 0.371 54.431 54.000 0.100 0.000 0.840 1093 D CB 1.172 42.043 40.800 0.119 0.000 1.078 1093 D HN 0.818 nan 8.370 nan 0.000 0.486 1094 G N 2.722 111.593 108.800 0.118 0.000 2.580 1094 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.204 1094 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.204 1094 G C 1.019 176.024 174.900 0.176 0.000 1.107 1094 G CA 0.105 45.291 45.100 0.144 0.000 0.881 1094 G HN 0.506 nan 8.290 nan 0.000 0.497 1095 T N 0.274 114.920 114.554 0.155 0.000 2.788 1095 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 1095 T C 2.646 177.505 174.700 0.266 0.000 1.044 1095 T CA 2.243 64.469 62.100 0.210 0.000 1.139 1095 T CB -0.202 68.757 68.868 0.151 0.000 0.867 1095 T HN 0.511 nan 8.240 nan 0.000 0.454 1096 T N 2.474 117.147 114.554 0.198 0.000 2.708 1096 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 1096 T C 2.059 176.921 174.700 0.271 0.000 1.037 1096 T CA 1.137 63.364 62.100 0.212 0.000 1.146 1096 T CB -0.417 68.523 68.868 0.120 0.000 0.865 1096 T HN 0.306 nan 8.240 nan 0.000 0.435 1097 N N 0.918 119.759 118.700 0.236 0.000 2.104 1097 N HA -0.059 4.681 4.740 -0.000 0.000 0.190 1097 N C 1.479 177.197 175.510 0.346 0.000 1.024 1097 N CA 0.841 54.079 53.050 0.314 0.000 0.853 1097 N CB -0.675 38.026 38.487 0.357 0.000 1.008 1097 N HN 0.361 nan 8.380 nan 0.000 0.424 1098 F N 1.742 121.786 119.950 0.157 0.000 2.095 1098 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 1098 F C 2.064 177.913 175.800 0.082 0.000 1.104 1098 F CA 0.982 59.044 58.000 0.103 0.000 1.232 1098 F CB -0.531 38.512 39.000 0.072 0.000 0.987 1098 F HN -0.187 nan 8.300 nan 0.000 0.475 1099 V N 0.004 119.899 119.914 -0.032 0.000 2.490 1099 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 1099 V C 2.181 178.105 176.094 -0.284 0.000 1.061 1099 V CA 2.252 64.409 62.300 -0.238 0.000 1.064 1099 V CB -0.876 30.873 31.823 -0.123 0.000 0.670 1099 V HN 0.474 nan 8.190 nan 0.000 0.461 1100 H N -0.842 118.218 119.070 -0.016 0.000 2.648 1100 H HA 0.247 4.803 4.556 -0.000 0.000 0.265 1100 H C 1.964 177.320 175.328 0.047 0.000 0.961 1100 H CA 0.859 56.923 56.048 0.026 0.000 1.185 1100 H CB 0.812 30.622 29.762 0.081 0.000 1.449 1100 H HN 0.511 nan 8.280 nan 0.000 0.523 1101 G N 1.464 110.340 108.800 0.127 0.000 2.136 1101 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 1101 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 1101 G C -0.051 174.951 174.900 0.169 0.000 0.989 1101 G CA -0.018 45.140 45.100 0.097 0.000 0.682 1101 G HN 0.347 nan 8.290 nan 0.000 0.522 1102 F N 2.794 122.819 119.950 0.124 0.000 2.502 1102 F HA 0.465 4.992 4.527 0.000 0.000 0.371 1102 F C -0.830 175.061 175.800 0.152 0.000 1.083 1102 F CA -1.633 56.454 58.000 0.145 0.000 1.174 1102 F CB 1.074 40.166 39.000 0.153 0.000 1.096 1102 F HN -0.025 nan 8.300 nan 0.000 0.545 1103 P HA 0.014 nan 4.420 nan 0.000 0.254 1103 P C -1.031 175.983 177.300 -0.477 0.000 1.631 1103 P CA 0.529 63.476 63.100 -0.256 0.000 0.861 1103 P CB -0.739 30.725 31.700 -0.393 0.000 1.663 1104 F N -0.109 119.895 119.950 0.091 0.000 2.552 1104 F HA 0.303 4.830 4.527 0.000 0.000 0.369 1104 F C -0.073 175.806 175.800 0.132 0.000 1.112 1104 F CA -0.923 57.144 58.000 0.112 0.000 1.129 1104 F CB 1.696 40.795 39.000 0.165 0.000 1.360 1104 F HN -0.301 nan 8.300 nan 0.000 0.473 1105 V N 2.435 122.442 119.914 0.155 0.000 2.623 1105 V HA 0.857 4.977 4.120 -0.000 0.000 0.304 1105 V C -0.521 175.599 176.094 0.043 0.000 1.054 1105 V CA -0.854 61.521 62.300 0.126 0.000 0.882 1105 V CB 1.711 33.618 31.823 0.139 0.000 1.002 1105 V HN 0.692 nan 8.190 nan 0.000 0.424 1106 A N 4.071 126.926 122.820 0.058 0.000 2.374 1106 A HA 0.924 5.244 4.320 -0.000 0.000 0.317 1106 A C -0.927 176.693 177.584 0.060 0.000 1.094 1106 A CA -0.658 51.413 52.037 0.055 0.000 0.765 1106 A CB 1.963 21.017 19.000 0.088 0.000 1.268 1106 A HN 0.685 nan 8.150 nan 0.000 0.438 1107 V N 1.601 121.575 119.914 0.101 0.000 2.383 1107 V HA 0.579 4.699 4.120 -0.000 0.000 0.275 1107 V C 0.428 176.620 176.094 0.164 0.000 1.036 1107 V CA -0.213 62.160 62.300 0.123 0.000 0.889 1107 V CB 1.227 33.144 31.823 0.157 0.000 0.985 1107 V HN 0.862 nan 8.190 nan 0.000 0.459 1108 S N 6.091 121.883 115.700 0.154 0.000 2.519 1108 S HA 0.759 5.229 4.470 -0.000 0.000 0.309 1108 S C -0.866 173.859 174.600 0.209 0.000 1.100 1108 S CA -0.539 57.769 58.200 0.181 0.000 1.059 1108 S CB 0.621 63.921 63.200 0.167 0.000 1.008 1108 S HN 0.553 nan 8.310 nan 0.000 0.478 1109 I N 4.063 124.780 120.570 0.245 0.000 2.439 1109 I HA 0.485 4.655 4.170 -0.000 0.000 0.285 1109 I C 0.549 176.831 176.117 0.275 0.000 1.021 1109 I CA -0.762 60.723 61.300 0.309 0.000 1.091 1109 I CB 1.940 40.178 38.000 0.396 0.000 1.242 1109 I HN 0.712 nan 8.210 nan 0.000 0.439 1110 G N 5.113 114.031 108.800 0.197 0.000 2.388 1110 G HA2 0.632 4.592 3.960 -0.000 0.000 0.330 1110 G HA3 0.632 4.592 3.960 -0.000 0.000 0.330 1110 G C -1.657 173.153 174.900 -0.151 0.000 1.142 1110 G CA -0.416 44.707 45.100 0.038 0.000 0.908 1110 G HN 0.454 nan 8.290 nan 0.000 0.473 1111 F N 3.010 122.525 119.950 -0.725 0.000 2.460 1111 F HA 0.611 5.138 4.527 -0.000 0.000 0.341 1111 F C -0.794 174.472 175.800 -0.889 0.000 1.130 1111 F CA -0.735 56.538 58.000 -1.212 0.000 0.962 1111 F CB 1.909 39.490 39.000 -2.365 0.000 1.171 1111 F HN 0.323 nan 8.300 nan 0.000 0.436 1112 V N 6.780 125.998 119.914 -1.160 0.000 2.540 1112 V HA 0.615 4.735 4.120 -0.000 0.000 0.302 1112 V C -0.909 174.596 176.094 -0.980 0.000 1.035 1112 V CA -0.806 61.011 62.300 -0.805 0.000 0.873 1112 V CB 1.719 33.263 31.823 -0.466 0.000 0.992 1112 V HN 0.565 nan 8.190 nan 0.000 0.428 1113 V N 3.688 123.157 119.914 -0.742 0.000 2.638 1113 V HA 0.454 4.574 4.120 -0.000 0.000 0.306 1113 V C 0.378 176.283 176.094 -0.315 0.000 1.052 1113 V CA -0.876 61.055 62.300 -0.615 0.000 0.885 1113 V CB 1.552 33.001 31.823 -0.624 0.000 0.999 1113 V HN 1.020 nan 8.190 nan 0.000 0.424 1114 N N 3.384 121.945 118.700 -0.233 0.000 2.708 1114 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 1114 N C 0.346 175.773 175.510 -0.139 0.000 1.097 1114 N CA 0.703 53.667 53.050 -0.143 0.000 0.710 1114 N CB -0.758 37.679 38.487 -0.084 0.000 1.032 1114 N HN 0.900 nan 8.380 nan 0.000 0.551 1115 K N -2.700 117.592 120.400 -0.180 0.000 3.274 1115 K HA -0.246 4.074 4.320 -0.000 0.000 0.300 1115 K C -0.749 175.771 176.600 -0.134 0.000 1.230 1115 K CA 1.278 57.471 56.287 -0.157 0.000 0.884 1115 K CB -1.078 31.352 32.500 -0.117 0.000 1.242 1115 K HN 0.463 nan 8.250 nan 0.000 0.467 1116 K N 0.725 121.034 120.400 -0.152 0.000 2.221 1116 K HA 0.431 4.751 4.320 -0.000 0.000 0.258 1116 K C 0.243 176.750 176.600 -0.156 0.000 0.944 1116 K CA -0.659 55.562 56.287 -0.110 0.000 0.823 1116 K CB 1.242 33.697 32.500 -0.075 0.000 1.113 1116 K HN 0.001 nan 8.250 nan 0.000 0.431 1117 M N 2.588 122.131 119.600 -0.095 0.000 2.269 1117 M HA -0.078 4.402 4.480 -0.000 0.000 0.350 1117 M C 1.080 177.316 176.300 -0.105 0.000 1.429 1117 M CA 0.516 55.748 55.300 -0.114 0.000 1.063 1117 M CB 0.419 32.999 32.600 -0.033 0.000 1.841 1117 M HN 0.689 nan 8.290 nan 0.000 0.455 1118 E N 3.525 123.621 120.200 -0.173 0.000 2.228 1118 E HA 0.169 4.519 4.350 -0.000 0.000 0.197 1118 E C -0.572 176.109 176.600 0.135 0.000 0.909 1118 E CA 0.793 57.168 56.400 -0.042 0.000 0.911 1118 E CB 0.525 30.149 29.700 -0.127 0.000 0.887 1118 E HN 0.493 nan 8.360 nan 0.000 0.481 1119 F N -1.943 118.043 119.950 0.060 0.000 2.685 1119 F HA 0.866 5.393 4.527 0.000 0.000 0.315 1119 F C -0.212 175.633 175.800 0.074 0.000 1.126 1119 F CA -0.924 57.120 58.000 0.073 0.000 0.950 1119 F CB 1.177 40.219 39.000 0.069 0.000 1.360 1119 F HN -0.047 nan 8.300 nan 0.000 0.469 1120 G N 1.003 110.066 108.800 0.438 0.000 2.733 1120 G HA2 0.671 4.631 3.960 -0.000 0.000 0.297 1120 G HA3 0.671 4.631 3.960 -0.000 0.000 0.297 1120 G C -2.225 172.877 174.900 0.336 0.000 1.422 1120 G CA -0.912 44.377 45.100 0.315 0.000 0.942 1120 G HN 0.793 nan 8.290 nan 0.000 0.510 1121 I N 1.053 121.812 120.570 0.315 0.000 2.478 1121 I HA 0.452 4.621 4.170 -0.000 0.000 0.287 1121 I C -0.741 175.528 176.117 0.254 0.000 1.042 1121 I CA -1.060 60.405 61.300 0.276 0.000 1.067 1121 I CB 2.531 40.693 38.000 0.269 0.000 1.233 1121 I HN 0.162 nan 8.210 nan 0.000 0.431 1122 V N 6.309 126.388 119.914 0.275 0.000 2.419 1122 V HA 0.259 4.379 4.120 -0.000 0.000 0.287 1122 V C -1.227 175.098 176.094 0.384 0.000 1.017 1122 V CA -0.694 61.767 62.300 0.268 0.000 0.844 1122 V CB 1.539 33.464 31.823 0.170 0.000 1.011 1122 V HN 0.484 nan 8.190 nan 0.000 0.429 1123 Y N 3.663 124.065 120.300 0.170 0.000 2.385 1123 Y HA 0.497 5.047 4.550 -0.000 0.000 0.341 1123 Y C 0.660 176.644 175.900 0.139 0.000 0.965 1123 Y CA -0.774 57.414 58.100 0.146 0.000 1.180 1123 Y CB 1.705 40.217 38.460 0.085 0.000 1.139 1123 Y HN 0.572 nan 8.280 nan 0.000 0.502 1124 S N 5.818 121.479 115.700 -0.065 0.000 2.494 1124 S HA 0.116 4.586 4.470 -0.000 0.000 0.312 1124 S C 0.972 175.236 174.600 -0.561 0.000 1.121 1124 S CA -0.535 57.565 58.200 -0.167 0.000 1.068 1124 S CB -0.741 62.491 63.200 0.053 0.000 1.141 1124 S HN 0.965 nan 8.310 nan 0.000 0.527 1125 C N 4.625 123.591 119.300 -0.555 0.000 2.429 1125 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 1125 C C 2.375 177.176 174.990 -0.316 0.000 1.262 1125 C CA 0.307 58.990 59.018 -0.559 0.000 1.733 1125 C CB -1.085 26.526 27.740 -0.216 0.000 2.010 1125 C HN 0.794 nan 8.230 nan 0.000 0.483 1126 L N 0.182 121.268 121.223 -0.228 0.000 2.446 1126 L HA 0.034 4.374 4.340 -0.000 0.000 0.219 1126 L C 2.149 178.899 176.870 -0.199 0.000 1.116 1126 L CA 1.277 56.013 54.840 -0.174 0.000 0.844 1126 L CB -0.745 41.218 42.059 -0.160 0.000 0.970 1126 L HN 0.518 nan 8.230 nan 0.000 0.457 1127 E N -0.573 119.486 120.200 -0.236 0.000 2.452 1127 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 1127 E C -0.137 176.394 176.600 -0.115 0.000 1.022 1127 E CA -0.123 56.165 56.400 -0.187 0.000 0.890 1127 E CB 0.380 29.963 29.700 -0.194 0.000 0.918 1127 E HN 0.169 nan 8.360 nan 0.000 0.496 1128 D N 1.873 122.194 120.400 -0.133 0.000 2.697 1128 D HA -0.172 4.468 4.640 -0.000 0.000 0.238 1128 D C -1.009 175.332 176.300 0.068 0.000 1.152 1128 D CA 0.876 54.883 54.000 0.012 0.000 0.666 1128 D CB -0.910 39.924 40.800 0.057 0.000 1.037 1128 D HN 0.041 nan 8.370 nan 0.000 0.423 1129 K N 0.808 121.221 120.400 0.021 0.000 2.367 1129 K HA 0.370 4.690 4.320 -0.000 0.000 0.263 1129 K C -0.058 176.612 176.600 0.117 0.000 1.000 1129 K CA -1.021 55.252 56.287 -0.024 0.000 0.891 1129 K CB 1.213 33.647 32.500 -0.110 0.000 1.117 1129 K HN 0.115 nan 8.250 nan 0.000 0.443 1130 M N 4.445 124.111 119.600 0.110 0.000 2.111 1130 M HA 0.239 4.719 4.480 -0.000 0.000 0.351 1130 M C -1.587 174.736 176.300 0.040 0.000 1.214 1130 M CA -0.351 55.060 55.300 0.184 0.000 1.120 1130 M CB 0.063 32.699 32.600 0.058 0.000 1.443 1130 M HN 0.346 nan 8.290 nan 0.000 0.429 1131 Y N 2.978 123.384 120.300 0.177 0.000 2.313 1131 Y HA 0.602 5.152 4.550 0.000 0.000 0.332 1131 Y C 0.775 176.767 175.900 0.154 0.000 1.071 1131 Y CA -0.244 57.945 58.100 0.149 0.000 1.169 1131 Y CB 1.025 39.558 38.460 0.123 0.000 1.192 1131 Y HN 0.691 nan 8.280 nan 0.000 0.487 1132 T N -0.073 114.665 114.554 0.306 0.000 2.903 1132 T HA 0.914 5.264 4.350 -0.000 0.000 0.299 1132 T C -0.361 174.503 174.700 0.272 0.000 1.093 1132 T CA -0.949 61.307 62.100 0.260 0.000 1.002 1132 T CB 2.005 70.989 68.868 0.193 0.000 1.127 1132 T HN 0.903 nan 8.240 nan 0.000 0.488 1133 G N 0.555 109.502 108.800 0.245 0.000 2.759 1133 G HA2 0.647 4.607 3.960 -0.000 0.000 0.297 1133 G HA3 0.647 4.607 3.960 -0.000 0.000 0.297 1133 G C -1.758 173.284 174.900 0.236 0.000 1.434 1133 G CA -1.024 44.206 45.100 0.217 0.000 0.980 1133 G HN 0.844 nan 8.290 nan 0.000 0.531 1134 R N 0.861 121.491 120.500 0.216 0.000 2.651 1134 R HA 0.541 4.881 4.340 -0.000 0.000 0.278 1134 R C -0.586 175.819 176.300 0.174 0.000 1.010 1134 R CA -0.970 55.269 56.100 0.232 0.000 0.896 1134 R CB 1.705 32.142 30.300 0.229 0.000 1.211 1134 R HN 0.451 nan 8.270 nan 0.000 0.456 1135 K N 2.154 122.651 120.400 0.161 0.000 2.491 1135 K HA 0.083 4.403 4.320 -0.000 0.000 0.279 1135 K C 0.650 177.321 176.600 0.118 0.000 1.026 1135 K CA 1.885 58.242 56.287 0.117 0.000 1.070 1135 K CB 0.140 32.703 32.500 0.105 0.000 0.887 1135 K HN 0.778 nan 8.250 nan 0.000 0.481 1136 G N 3.866 112.720 108.800 0.090 0.000 2.153 1136 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 1136 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 1136 G C 0.397 175.355 174.900 0.097 0.000 0.994 1136 G CA 0.608 45.758 45.100 0.084 0.000 0.698 1136 G HN 0.614 nan 8.290 nan 0.000 0.521 1137 K N -0.560 119.913 120.400 0.122 0.000 2.562 1137 K HA 0.453 4.773 4.320 -0.000 0.000 0.218 1137 K C 1.075 177.815 176.600 0.233 0.000 1.374 1137 K CA 0.730 57.116 56.287 0.166 0.000 0.996 1137 K CB 1.278 33.883 32.500 0.175 0.000 1.127 1137 K HN 1.727 nan 8.250 nan 0.000 0.603 1138 G N 1.353 110.231 108.800 0.129 0.000 2.663 1138 G HA2 0.103 4.063 3.960 -0.000 0.000 0.686 1138 G HA3 0.103 4.063 3.960 -0.000 0.000 0.686 1138 G C -1.198 173.659 174.900 -0.072 0.000 1.288 1138 G CA -0.537 44.547 45.100 -0.028 0.000 0.836 1138 G HN 0.321 nan 8.290 nan 0.000 0.584 1139 A N -0.137 122.447 122.820 -0.393 0.000 2.365 1139 A HA 0.994 5.314 4.320 -0.000 0.000 0.318 1139 A C -0.825 176.387 177.584 -0.620 0.000 1.091 1139 A CA -0.493 51.394 52.037 -0.250 0.000 0.763 1139 A CB 1.046 19.995 19.000 -0.085 0.000 1.248 1139 A HN 1.501 nan 8.150 nan 0.000 0.442 1140 F N 0.006 120.008 119.950 0.088 0.000 2.613 1140 F HA 0.596 5.123 4.527 -0.000 0.000 0.310 1140 F C -0.142 175.679 175.800 0.035 0.000 1.085 1140 F CA -0.709 57.323 58.000 0.053 0.000 0.945 1140 F CB 2.111 41.125 39.000 0.024 0.000 1.298 1140 F HN 0.630 nan 8.300 nan 0.000 0.455 1141 C N 3.387 122.763 119.300 0.127 0.000 2.344 1141 C HA 0.490 4.950 4.460 -0.000 0.000 0.326 1141 C C -0.294 174.665 174.990 -0.051 0.000 1.201 1141 C CA -0.864 58.075 59.018 -0.132 0.000 1.410 1141 C CB -1.089 26.447 27.740 -0.341 0.000 2.070 1141 C HN 0.850 nan 8.230 nan 0.000 0.445 1142 N N 3.770 122.437 118.700 -0.055 0.000 2.716 1142 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 1142 N C 1.000 176.513 175.510 0.004 0.000 1.033 1142 N CA 2.065 55.099 53.050 -0.028 0.000 0.727 1142 N CB -1.284 37.179 38.487 -0.040 0.000 0.950 1142 N HN 1.744 nan 8.380 nan 0.000 0.541 1143 G N -1.513 107.311 108.800 0.039 0.000 2.176 1143 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.253 1143 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.253 1143 G C -0.174 174.836 174.900 0.183 0.000 0.979 1143 G CA 0.418 45.529 45.100 0.018 0.000 0.641 1143 G HN 0.541 nan 8.290 nan 0.000 0.530 1144 Q N 0.375 120.305 119.800 0.218 0.000 2.290 1144 Q HA 0.487 4.827 4.340 -0.000 0.000 0.259 1144 Q C 0.141 176.278 176.000 0.229 0.000 0.941 1144 Q CA -0.561 55.361 55.803 0.199 0.000 0.912 1144 Q CB 1.696 30.486 28.738 0.088 0.000 1.244 1144 Q HN 0.314 nan 8.270 nan 0.000 0.441 1145 K N 2.988 123.486 120.400 0.163 0.000 2.401 1145 K HA 0.144 4.464 4.320 -0.000 0.000 0.278 1145 K C -0.774 175.743 176.600 -0.137 0.000 1.018 1145 K CA -0.019 56.151 56.287 -0.195 0.000 0.981 1145 K CB 0.452 32.857 32.500 -0.158 0.000 0.933 1145 K HN 0.517 nan 8.250 nan 0.000 0.477 1146 L N 3.542 124.642 121.223 -0.206 0.000 2.325 1146 L HA 0.309 4.649 4.340 -0.000 0.000 0.279 1146 L C -0.323 176.497 176.870 -0.085 0.000 1.054 1146 L CA -0.689 54.103 54.840 -0.081 0.000 0.804 1146 L CB 1.551 43.596 42.059 -0.024 0.000 1.200 1146 L HN 0.645 nan 8.230 nan 0.000 0.436 1147 Q N 1.984 121.765 119.800 -0.031 0.000 2.271 1147 Q HA 0.397 4.737 4.340 -0.000 0.000 0.268 1147 Q C -0.936 175.067 176.000 0.005 0.000 1.021 1147 Q CA -0.661 55.129 55.803 -0.022 0.000 0.802 1147 Q CB 2.139 30.865 28.738 -0.020 0.000 1.282 1147 Q HN 0.426 nan 8.270 nan 0.000 0.431 1148 V N 1.774 121.692 119.914 0.008 0.000 3.139 1148 V HA 0.559 4.679 4.120 -0.000 0.000 0.307 1148 V C 0.369 176.490 176.094 0.045 0.000 1.095 1148 V CA 0.157 62.472 62.300 0.026 0.000 1.160 1148 V CB 0.586 32.426 31.823 0.029 0.000 1.003 1148 V HN 0.918 nan 8.190 nan 0.000 0.489 1149 S N 1.243 116.976 115.700 0.056 0.000 2.661 1149 S HA 0.391 4.861 4.470 -0.000 0.000 0.265 1149 S C -0.146 174.533 174.600 0.132 0.000 1.225 1149 S CA -0.007 58.239 58.200 0.075 0.000 0.986 1149 S CB 0.485 63.717 63.200 0.054 0.000 1.008 1149 S HN 1.256 nan 8.310 nan 0.000 0.565 1150 H N 0.156 119.227 119.070 0.002 0.000 2.607 1150 H HA 0.473 5.029 4.556 -0.000 0.000 0.248 1150 H C -1.129 174.196 175.328 -0.006 0.000 1.355 1150 H CA -0.249 55.798 56.048 -0.003 0.000 1.524 1150 H CB 0.415 30.176 29.762 -0.003 0.000 1.563 1150 H HN 0.556 nan 8.280 nan 0.000 0.509 1151 Q N 2.400 122.064 119.800 -0.227 0.000 2.357 1151 Q HA 0.261 4.601 4.340 -0.000 0.000 0.266 1151 Q C -0.082 175.756 176.000 -0.269 0.000 1.021 1151 Q CA -0.224 55.443 55.803 -0.227 0.000 0.784 1151 Q CB 1.056 29.722 28.738 -0.121 0.000 1.243 1151 Q HN 0.732 nan 8.270 nan 0.000 0.465 1152 E N 2.103 122.115 120.200 -0.312 0.000 2.474 1152 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 1152 E C -0.526 175.989 176.600 -0.141 0.000 1.039 1152 E CA 0.067 56.333 56.400 -0.223 0.000 0.881 1152 E CB 0.612 30.184 29.700 -0.214 0.000 0.970 1152 E HN 0.486 nan 8.360 nan 0.000 0.486 1153 D N 1.172 121.490 120.400 -0.137 0.000 2.396 1153 D HA 0.068 4.708 4.640 -0.000 0.000 0.225 1153 D C 0.662 176.887 176.300 -0.125 0.000 1.121 1153 D CA -0.204 53.728 54.000 -0.112 0.000 0.853 1153 D CB 0.833 41.572 40.800 -0.101 0.000 1.043 1153 D HN 0.032 nan 8.370 nan 0.000 0.500 1154 I N 3.109 123.615 120.570 -0.106 0.000 2.454 1154 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 1154 I C 1.916 177.958 176.117 -0.125 0.000 1.156 1154 I CA 1.467 62.704 61.300 -0.106 0.000 1.433 1154 I CB 0.167 38.116 38.000 -0.085 0.000 1.082 1154 I HN 0.503 nan 8.210 nan 0.000 0.432 1155 T N -2.649 111.834 114.554 -0.118 0.000 3.113 1155 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 1155 T C 1.291 175.847 174.700 -0.240 0.000 1.143 1155 T CA 0.656 62.685 62.100 -0.118 0.000 1.090 1155 T CB -0.286 68.542 68.868 -0.066 0.000 0.922 1155 T HN 0.377 nan 8.240 nan 0.000 0.521 1156 K N 1.760 121.944 120.400 -0.361 0.000 2.537 1156 K HA 0.244 4.564 4.320 -0.000 0.000 0.206 1156 K C 0.193 176.356 176.600 -0.729 0.000 1.041 1156 K CA -0.260 55.566 56.287 -0.769 0.000 1.090 1156 K CB 0.832 33.112 32.500 -0.367 0.000 0.833 1156 K HN 0.465 nan 8.250 nan 0.000 0.493 1157 S N 0.319 115.772 115.700 -0.413 0.000 2.608 1157 S HA 0.515 4.985 4.470 -0.000 0.000 0.291 1157 S C -0.587 173.979 174.600 -0.056 0.000 1.146 1157 S CA -0.955 57.138 58.200 -0.178 0.000 1.043 1157 S CB 1.502 64.639 63.200 -0.105 0.000 1.037 1157 S HN 0.119 nan 8.310 nan 0.000 0.520 1158 L N 2.653 123.886 121.223 0.016 0.000 2.298 1158 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 1158 L C -1.120 175.783 176.870 0.055 0.000 1.013 1158 L CA -0.593 54.286 54.840 0.065 0.000 0.824 1158 L CB 0.701 42.811 42.059 0.086 0.000 1.221 1158 L HN 0.794 nan 8.230 nan 0.000 0.418 1159 L N 5.099 126.363 121.223 0.068 0.000 2.334 1159 L HA 0.747 5.087 4.340 -0.000 0.000 0.270 1159 L C -0.759 176.172 176.870 0.101 0.000 1.018 1159 L CA -1.138 53.760 54.840 0.097 0.000 0.811 1159 L CB 2.024 44.158 42.059 0.124 0.000 1.271 1159 L HN 0.244 nan 8.230 nan 0.000 0.443 1160 V N 0.301 120.291 119.914 0.126 0.000 2.604 1160 V HA 0.758 4.878 4.120 -0.000 0.000 0.305 1160 V C -0.177 175.951 176.094 0.058 0.000 1.043 1160 V CA -0.334 62.032 62.300 0.110 0.000 0.888 1160 V CB 1.827 33.737 31.823 0.145 0.000 0.995 1160 V HN 0.899 nan 8.190 nan 0.000 0.429 1161 T N 2.337 116.867 114.554 -0.041 0.000 2.693 1161 T HA 0.508 4.858 4.350 -0.000 0.000 0.304 1161 T C -2.006 172.620 174.700 -0.123 0.000 1.471 1161 T CA -0.449 61.496 62.100 -0.258 0.000 0.993 1161 T CB 2.117 70.539 68.868 -0.744 0.000 1.554 1161 T HN 0.699 nan 8.240 nan 0.000 0.496 1162 E N 0.915 121.029 120.200 -0.144 0.000 2.369 1162 E HA 0.439 4.789 4.350 -0.000 0.000 0.270 1162 E C 0.538 177.078 176.600 -0.099 0.000 0.909 1162 E CA -0.665 55.683 56.400 -0.087 0.000 0.775 1162 E CB 1.822 31.502 29.700 -0.034 0.000 1.270 1162 E HN 0.543 nan 8.360 nan 0.000 0.445 1163 L N 0.487 121.669 121.223 -0.068 0.000 2.395 1163 L HA 0.150 4.490 4.340 -0.000 0.000 0.218 1163 L C 1.041 177.888 176.870 -0.039 0.000 1.130 1163 L CA 0.865 55.674 54.840 -0.052 0.000 0.826 1163 L CB -0.352 41.681 42.059 -0.045 0.000 0.941 1163 L HN 0.798 nan 8.230 nan 0.000 0.451 1164 G N -0.162 108.619 108.800 -0.033 0.000 2.699 1164 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 1164 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 1164 G C 0.489 175.391 174.900 0.003 0.000 1.301 1164 G CA -0.149 44.943 45.100 -0.013 0.000 0.816 1164 G HN 0.193 nan 8.290 nan 0.000 0.595 1165 S N -0.951 114.764 115.700 0.025 0.000 2.496 1165 S HA 0.380 4.850 4.470 -0.000 0.000 0.224 1165 S C 1.466 176.085 174.600 0.031 0.000 0.996 1165 S CA 1.331 59.553 58.200 0.037 0.000 0.927 1165 S CB 0.186 63.426 63.200 0.067 0.000 0.774 1165 S HN 1.959 nan 8.310 nan 0.000 0.524 1166 S N 1.391 117.105 115.700 0.023 0.000 2.560 1166 S HA 0.252 4.722 4.470 -0.000 0.000 0.284 1166 S C 0.708 175.316 174.600 0.013 0.000 1.327 1166 S CA -0.462 57.749 58.200 0.020 0.000 1.055 1166 S CB 0.213 63.420 63.200 0.012 0.000 0.868 1166 S HN 0.382 nan 8.310 nan 0.000 0.506 1167 R N 2.692 123.201 120.500 0.015 0.000 2.577 1167 R HA 0.154 4.494 4.340 -0.000 0.000 0.344 1167 R C -0.223 176.082 176.300 0.009 0.000 1.037 1167 R CA -0.099 56.007 56.100 0.010 0.000 1.102 1167 R CB -0.146 30.162 30.300 0.012 0.000 1.313 1167 R HN 0.517 nan 8.270 nan 0.000 0.561 1168 T N 2.777 117.337 114.554 0.009 0.000 2.779 1168 T HA 0.128 4.478 4.350 -0.000 0.000 0.296 1168 T C -1.656 173.046 174.700 0.005 0.000 0.938 1168 T CA -1.122 60.983 62.100 0.008 0.000 1.119 1168 T CB 1.609 70.482 68.868 0.008 0.000 0.891 1168 T HN -0.075 nan 8.240 nan 0.000 0.526 1169 P HA -0.148 nan 4.420 nan 0.000 0.216 1169 P C 1.446 178.746 177.300 0.001 0.000 1.153 1169 P CA 0.873 63.974 63.100 0.002 0.000 0.858 1169 P CB 0.276 31.978 31.700 0.002 0.000 0.789 1170 E N -1.194 119.007 120.200 0.001 0.000 2.106 1170 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 1170 E C 1.482 178.082 176.600 -0.001 0.000 0.984 1170 E CA 1.386 57.786 56.400 -0.000 0.000 0.806 1170 E CB -0.199 29.501 29.700 -0.000 0.000 0.750 1170 E HN 0.183 nan 8.360 nan 0.000 0.458 1171 T N 0.230 114.784 114.554 -0.000 0.000 2.732 1171 T HA -0.098 4.252 4.350 -0.000 0.000 0.261 1171 T C 1.963 176.663 174.700 -0.001 0.000 1.040 1171 T CA 1.180 63.279 62.100 -0.001 0.000 1.145 1171 T CB -0.201 68.666 68.868 -0.000 0.000 0.866 1171 T HN 0.014 nan 8.240 nan 0.000 0.427 1172 V N 1.515 121.428 119.914 -0.001 0.000 2.332 1172 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 1172 V C 2.613 178.707 176.094 -0.000 0.000 1.055 1172 V CA 1.816 64.115 62.300 -0.002 0.000 1.038 1172 V CB -0.630 31.192 31.823 -0.002 0.000 0.651 1172 V HN 0.312 nan 8.190 nan 0.000 0.450 1173 R N -0.133 120.367 120.500 -0.000 0.000 2.091 1173 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 1173 R C 2.166 178.467 176.300 0.002 0.000 1.136 1173 R CA 1.869 57.969 56.100 0.000 0.000 0.959 1173 R CB -0.358 29.942 30.300 -0.001 0.000 0.856 1173 R HN 0.520 nan 8.270 nan 0.000 0.437 1174 I N -0.009 120.561 120.570 0.001 0.000 2.252 1174 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 1174 I C 2.102 178.227 176.117 0.013 0.000 1.102 1174 I CA 1.133 62.435 61.300 0.003 0.000 1.385 1174 I CB -0.213 37.788 38.000 0.001 0.000 1.064 1174 I HN 0.187 nan 8.210 nan 0.000 0.414 1175 I N 0.568 121.146 120.570 0.013 0.000 2.226 1175 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 1175 I C 2.416 178.551 176.117 0.029 0.000 1.100 1175 I CA 1.574 62.888 61.300 0.023 0.000 1.374 1175 I CB -0.265 37.737 38.000 0.003 0.000 1.057 1175 I HN 0.209 nan 8.210 nan 0.000 0.413 1176 L N -0.459 120.772 121.223 0.015 0.000 2.093 1176 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 1176 L C 2.708 179.587 176.870 0.016 0.000 1.085 1176 L CA 1.141 55.990 54.840 0.014 0.000 0.755 1176 L CB -0.559 41.503 42.059 0.005 0.000 0.904 1176 L HN 0.232 nan 8.230 nan 0.000 0.435 1177 S N 0.202 115.908 115.700 0.011 0.000 2.382 1177 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 1177 S C 1.855 176.459 174.600 0.006 0.000 1.027 1177 S CA 1.447 59.649 58.200 0.005 0.000 0.991 1177 S CB -0.189 63.010 63.200 -0.001 0.000 0.823 1177 S HN 0.424 nan 8.310 nan 0.000 0.469 1178 N N 1.409 120.120 118.700 0.018 0.000 2.120 1178 N HA 0.024 4.764 4.740 -0.000 0.000 0.188 1178 N C 1.731 177.260 175.510 0.031 0.000 1.024 1178 N CA 1.423 54.482 53.050 0.015 0.000 0.852 1178 N CB -0.530 37.991 38.487 0.057 0.000 1.003 1178 N HN 0.470 nan 8.380 nan 0.000 0.424 1179 I N 1.159 121.771 120.570 0.070 0.000 2.226 1179 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 1179 I C 2.397 178.533 176.117 0.032 0.000 1.100 1179 I CA 1.061 62.405 61.300 0.074 0.000 1.374 1179 I CB -0.181 37.858 38.000 0.065 0.000 1.057 1179 I HN 0.223 nan 8.210 nan 0.000 0.413 1180 E N 1.059 121.270 120.200 0.017 0.000 2.085 1180 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 1180 E C 2.369 178.967 176.600 -0.004 0.000 0.994 1180 E CA 1.317 57.721 56.400 0.006 0.000 0.801 1180 E CB 0.061 29.762 29.700 0.002 0.000 0.743 1180 E HN 0.341 nan 8.360 nan 0.000 0.453 1181 R N -0.032 120.460 120.500 -0.013 0.000 2.083 1181 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 1181 R C 2.595 178.874 176.300 -0.035 0.000 1.137 1181 R CA 1.520 57.603 56.100 -0.029 0.000 0.951 1181 R CB -0.347 29.927 30.300 -0.044 0.000 0.851 1181 R HN 0.269 nan 8.270 nan 0.000 0.434 1182 L N 0.165 121.364 121.223 -0.040 0.000 2.056 1182 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 1182 L C 2.394 179.255 176.870 -0.016 0.000 1.078 1182 L CA 0.606 55.418 54.840 -0.046 0.000 0.749 1182 L CB -0.391 41.633 42.059 -0.058 0.000 0.901 1182 L HN 0.165 nan 8.230 nan 0.000 0.433 1183 L N -0.349 120.876 121.223 0.003 0.000 2.042 1183 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 1183 L C 2.155 179.030 176.870 0.008 0.000 1.076 1183 L CA 1.724 56.572 54.840 0.014 0.000 0.749 1183 L CB -0.456 41.615 42.059 0.019 0.000 0.893 1183 L HN 0.315 nan 8.230 nan 0.000 0.432 1184 C N -0.874 118.426 119.300 -0.001 0.000 2.613 1184 C HA 0.148 4.608 4.460 -0.000 0.000 0.273 1184 C C 2.466 177.451 174.990 -0.009 0.000 1.304 1184 C CA -0.476 58.541 59.018 -0.002 0.000 1.702 1184 C CB -1.424 26.313 27.740 -0.004 0.000 1.792 1184 C HN 0.499 nan 8.230 nan 0.000 0.588 1185 L N 1.733 122.946 121.223 -0.016 0.000 2.081 1185 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 1185 L C -0.562 176.298 176.870 -0.017 0.000 1.080 1185 L CA 1.286 56.112 54.840 -0.024 0.000 0.754 1185 L CB -1.707 40.330 42.059 -0.037 0.000 0.893 1185 L HN 0.399 nan 8.230 nan 0.000 0.433 1186 P HA 0.340 nan 4.420 nan 0.000 0.283 1186 P C -0.626 176.674 177.300 -0.000 0.000 1.278 1186 P CA -0.377 62.725 63.100 0.005 0.000 0.834 1186 P CB 1.724 33.438 31.700 0.023 0.000 1.150 1187 I N -3.391 117.189 120.570 0.016 0.000 3.067 1187 I HA 0.371 4.541 4.170 -0.000 0.000 0.312 1187 I C 1.165 177.350 176.117 0.113 0.000 1.073 1187 I CA -1.025 60.283 61.300 0.014 0.000 1.016 1187 I CB 1.720 39.721 38.000 0.003 0.000 1.227 1187 I HN 0.342 nan 8.210 nan 0.000 0.456 1188 H N 1.590 120.660 119.070 0.000 0.000 2.389 1188 H HA 0.206 4.762 4.556 -0.000 0.000 0.299 1188 H C 0.811 176.144 175.328 0.007 0.000 1.081 1188 H CA 0.640 56.690 56.048 0.003 0.000 1.345 1188 H CB 0.356 30.120 29.762 0.004 0.000 1.393 1188 H HN 0.853 nan 8.280 nan 0.000 0.520 1189 G N -0.442 108.441 108.800 0.138 0.000 2.316 1189 G HA2 0.304 4.264 3.960 -0.000 0.000 0.296 1189 G HA3 0.304 4.264 3.960 -0.000 0.000 0.296 1189 G C -1.920 173.022 174.900 0.069 0.000 1.399 1189 G CA -0.784 44.364 45.100 0.081 0.000 0.833 1189 G HN -0.040 nan 8.290 nan 0.000 0.565 1190 I N 0.652 121.254 120.570 0.053 0.000 2.474 1190 I HA 0.652 4.822 4.170 -0.000 0.000 0.294 1190 I C -0.136 175.999 176.117 0.030 0.000 1.005 1190 I CA -0.767 60.564 61.300 0.051 0.000 1.113 1190 I CB 1.893 39.923 38.000 0.050 0.000 1.289 1190 I HN 0.477 nan 8.210 nan 0.000 0.436 1191 R N 2.854 123.369 120.500 0.024 0.000 2.922 1191 R HA 0.896 5.236 4.340 -0.000 0.000 0.256 1191 R C -0.445 175.844 176.300 -0.017 0.000 1.138 1191 R CA -1.045 55.056 56.100 0.001 0.000 0.995 1191 R CB 2.202 32.502 30.300 0.001 0.000 1.226 1191 R HN 0.868 nan 8.270 nan 0.000 0.481 1192 G N -0.947 107.823 108.800 -0.051 0.000 2.442 1192 G HA2 0.328 4.288 3.960 -0.000 0.000 0.296 1192 G HA3 0.328 4.288 3.960 -0.000 0.000 0.296 1192 G C -0.494 174.323 174.900 -0.137 0.000 1.564 1192 G CA -0.180 44.873 45.100 -0.078 0.000 0.828 1192 G HN 0.387 nan 8.290 nan 0.000 0.571 1193 V N -1.783 118.015 119.914 -0.193 0.000 3.346 1193 V HA 0.645 4.765 4.120 -0.000 0.000 0.309 1193 V C 1.408 177.446 176.094 -0.093 0.000 1.457 1193 V CA 0.634 62.767 62.300 -0.279 0.000 1.069 1193 V CB 0.201 31.512 31.823 -0.854 0.000 0.944 1193 V HN 2.752 nan 8.190 nan 0.000 0.449 1194 G N 0.403 109.148 108.800 -0.091 0.000 2.131 1194 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.223 1194 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.223 1194 G C 0.229 175.139 174.900 0.017 0.000 0.990 1194 G CA 0.703 45.767 45.100 -0.061 0.000 0.671 1194 G HN 1.627 nan 8.290 nan 0.000 0.521 1195 T N -2.809 111.748 114.554 0.006 0.000 3.105 1195 T HA 0.787 5.137 4.350 -0.000 0.000 0.321 1195 T C 1.218 175.878 174.700 -0.066 0.000 1.135 1195 T CA 0.778 62.891 62.100 0.022 0.000 1.053 1195 T CB 1.349 70.262 68.868 0.075 0.000 1.133 1195 T HN 1.523 nan 8.240 nan 0.000 0.463 1196 A N 3.525 126.311 122.820 -0.056 0.000 1.877 1196 A HA 0.294 4.614 4.320 -0.000 0.000 0.216 1196 A C 2.553 179.956 177.584 -0.303 0.000 1.186 1196 A CA 2.108 54.034 52.037 -0.185 0.000 0.620 1196 A CB -1.305 17.696 19.000 0.001 0.000 0.822 1196 A HN 1.431 nan 8.150 nan 0.000 0.443 1197 A N -0.399 122.345 122.820 -0.126 0.000 1.898 1197 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 1197 A C 2.155 179.627 177.584 -0.187 0.000 1.181 1197 A CA 1.488 53.454 52.037 -0.119 0.000 0.620 1197 A CB -0.564 18.432 19.000 -0.007 0.000 0.819 1197 A HN 0.467 nan 8.150 nan 0.000 0.442 1198 L N -0.438 120.703 121.223 -0.137 0.000 2.156 1198 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 1198 L C 2.171 178.908 176.870 -0.222 0.000 1.095 1198 L CA 0.694 55.445 54.840 -0.148 0.000 0.770 1198 L CB -0.622 41.469 42.059 0.053 0.000 0.914 1198 L HN 0.330 nan 8.230 nan 0.000 0.439 1199 N N 0.356 118.884 118.700 -0.287 0.000 2.104 1199 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 1199 N C 1.887 177.152 175.510 -0.407 0.000 1.024 1199 N CA 1.526 54.362 53.050 -0.356 0.000 0.853 1199 N CB -0.207 37.987 38.487 -0.489 0.000 1.008 1199 N HN 0.318 nan 8.380 nan 0.000 0.424 1200 M N -0.315 118.969 119.600 -0.526 0.000 2.175 1200 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 1200 M C 2.159 178.308 176.300 -0.253 0.000 1.063 1200 M CA 0.963 56.043 55.300 -0.366 0.000 1.119 1200 M CB -0.190 32.208 32.600 -0.336 0.000 1.377 1200 M HN 0.158 nan 8.290 nan 0.000 0.415 1201 C N 0.263 119.364 119.300 -0.332 0.000 2.435 1201 C HA -0.076 4.384 4.460 -0.000 0.000 0.279 1201 C C 2.598 177.428 174.990 -0.266 0.000 1.321 1201 C CA 0.536 59.288 59.018 -0.445 0.000 1.752 1201 C CB -1.084 26.015 27.740 -1.069 0.000 1.959 1201 C HN 0.515 nan 8.230 nan 0.000 0.500 1202 L N 0.174 121.287 121.223 -0.183 0.000 2.046 1202 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 1202 L C 2.570 179.424 176.870 -0.027 0.000 1.077 1202 L CA 1.201 56.008 54.840 -0.056 0.000 0.747 1202 L CB -0.622 41.407 42.059 -0.050 0.000 0.896 1202 L HN 0.179 nan 8.230 nan 0.000 0.432 1203 V N -0.017 119.868 119.914 -0.049 0.000 2.343 1203 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 1203 V C 2.772 178.862 176.094 -0.007 0.000 1.051 1203 V CA 1.704 63.997 62.300 -0.011 0.000 1.036 1203 V CB -0.957 30.867 31.823 0.001 0.000 0.654 1203 V HN 0.484 nan 8.190 nan 0.000 0.451 1204 A N 0.187 122.989 122.820 -0.030 0.000 1.917 1204 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 1204 A C 2.276 179.877 177.584 0.028 0.000 1.182 1204 A CA 2.218 54.250 52.037 -0.008 0.000 0.633 1204 A CB -0.690 18.300 19.000 -0.017 0.000 0.819 1204 A HN 0.625 nan 8.150 nan 0.000 0.448 1205 A N -2.151 120.702 122.820 0.056 0.000 2.208 1205 A HA 0.406 4.726 4.320 -0.000 0.000 0.209 1205 A C 1.807 179.427 177.584 0.060 0.000 1.161 1205 A CA 1.228 53.319 52.037 0.089 0.000 0.782 1205 A CB -0.889 18.208 19.000 0.161 0.000 0.816 1205 A HN 1.982 nan 8.150 nan 0.000 0.477 1206 G N -2.176 106.650 108.800 0.044 0.000 2.136 1206 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.242 1206 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.242 1206 G C 0.927 175.854 174.900 0.046 0.000 0.989 1206 G CA 0.663 45.789 45.100 0.042 0.000 0.682 1206 G HN 1.389 nan 8.290 nan 0.000 0.522 1207 A N -1.124 121.724 122.820 0.047 0.000 2.178 1207 A HA 0.803 5.123 4.320 -0.000 0.000 0.211 1207 A C 1.356 178.964 177.584 0.040 0.000 1.157 1207 A CA 1.804 53.870 52.037 0.048 0.000 0.780 1207 A CB 0.064 19.098 19.000 0.056 0.000 0.828 1207 A HN 2.239 nan 8.150 nan 0.000 0.476 1208 A N -1.317 121.525 122.820 0.035 0.000 2.609 1208 A HA 0.558 4.877 4.320 -0.000 0.000 0.291 1208 A C -0.396 177.210 177.584 0.036 0.000 1.096 1208 A CA -0.210 51.850 52.037 0.038 0.000 0.684 1208 A CB 0.479 19.501 19.000 0.037 0.000 1.282 1208 A HN -0.006 nan 8.150 nan 0.000 0.412 1209 D N 0.042 120.463 120.400 0.035 0.000 2.240 1209 D HA 0.375 5.015 4.640 -0.000 0.000 0.206 1209 D C 0.689 177.009 176.300 0.033 0.000 0.963 1209 D CA 1.860 55.873 54.000 0.022 0.000 0.863 1209 D CB 0.605 41.403 40.800 -0.004 0.000 0.973 1209 D HN 0.911 nan 8.370 nan 0.000 0.501 1210 A N -0.295 122.561 122.820 0.060 0.000 2.597 1210 A HA 0.476 4.796 4.320 -0.000 0.000 0.292 1210 A C -2.102 175.581 177.584 0.164 0.000 1.057 1210 A CA -0.746 51.344 52.037 0.088 0.000 0.674 1210 A CB 1.031 20.064 19.000 0.056 0.000 1.278 1210 A HN 0.094 nan 8.150 nan 0.000 0.416 1211 Y N 1.133 121.455 120.300 0.035 0.000 2.446 1211 Y HA 0.738 5.288 4.550 0.000 0.000 0.345 1211 Y C -1.100 174.862 175.900 0.104 0.000 0.984 1211 Y CA -0.826 57.291 58.100 0.028 0.000 1.058 1211 Y CB 1.780 40.216 38.460 -0.039 0.000 1.220 1211 Y HN 1.172 nan 8.280 nan 0.000 0.455 1212 Y N 2.387 122.218 120.300 -0.782 0.000 2.562 1212 Y HA 0.804 5.353 4.550 -0.000 0.000 0.345 1212 Y C -1.684 173.713 175.900 -0.837 0.000 1.045 1212 Y CA -1.264 56.404 58.100 -0.721 0.000 1.028 1212 Y CB 1.935 40.209 38.460 -0.309 0.000 1.297 1212 Y HN 0.771 nan 8.280 nan 0.000 0.463 1213 E N 3.138 122.967 120.200 -0.619 0.000 2.388 1213 E HA 0.523 4.873 4.350 -0.000 0.000 0.282 1213 E C -1.999 174.514 176.600 -0.146 0.000 1.026 1213 E CA -0.889 55.252 56.400 -0.433 0.000 0.820 1213 E CB 1.933 31.406 29.700 -0.378 0.000 1.226 1213 E HN 0.857 nan 8.360 nan 0.000 0.432 1214 M N 2.211 121.755 119.600 -0.093 0.000 2.253 1214 M HA 0.537 5.017 4.480 -0.000 0.000 0.314 1214 M C 0.475 176.725 176.300 -0.084 0.000 1.019 1214 M CA -0.038 55.224 55.300 -0.064 0.000 0.932 1214 M CB 1.984 34.567 32.600 -0.027 0.000 1.606 1214 M HN 0.849 nan 8.290 nan 0.000 0.430 1215 G N 2.031 110.758 108.800 -0.121 0.000 2.296 1215 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.188 1215 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.188 1215 G C -0.196 174.570 174.900 -0.224 0.000 1.000 1215 G CA -0.156 44.856 45.100 -0.147 0.000 0.672 1215 G HN 0.704 nan 8.290 nan 0.000 0.483 1216 I N -0.255 120.202 120.570 -0.189 0.000 3.269 1216 I HA 0.722 4.891 4.170 -0.000 0.000 0.287 1216 I C 0.515 176.356 176.117 -0.459 0.000 1.152 1216 I CA -1.068 60.127 61.300 -0.175 0.000 1.263 1216 I CB 0.201 38.184 38.000 -0.029 0.000 1.439 1216 I HN 0.130 nan 8.210 nan 0.000 0.637 1217 H N 0.150 118.998 119.070 -0.370 0.000 2.855 1217 H HA 0.269 4.825 4.556 -0.000 0.000 0.363 1217 H C 0.819 175.731 175.328 -0.692 0.000 1.185 1217 H CA -0.230 55.378 56.048 -0.733 0.000 1.174 1217 H CB 1.750 30.587 29.762 -1.541 0.000 1.857 1217 H HN 0.991 nan 8.280 nan 0.000 0.565 1218 C N -0.475 118.518 119.300 -0.512 0.000 2.413 1218 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 1218 C C 2.369 177.311 174.990 -0.080 0.000 1.265 1218 C CA 0.788 59.681 59.018 -0.208 0.000 1.752 1218 C CB -1.903 25.775 27.740 -0.104 0.000 1.998 1218 C HN 0.931 nan 8.230 nan 0.000 0.489 1219 W N 1.893 123.269 121.300 0.126 0.000 2.465 1219 W HA 0.160 4.820 4.660 -0.000 0.000 0.268 1219 W C 1.537 178.120 176.519 0.107 0.000 1.242 1219 W CA 0.855 58.263 57.345 0.105 0.000 1.248 1219 W CB -1.074 28.438 29.460 0.086 0.000 1.118 1219 W HN 0.193 nan 8.180 nan 0.000 0.587 1220 D N 1.151 121.607 120.400 0.093 0.000 2.183 1220 D HA -0.137 4.503 4.640 -0.000 0.000 0.203 1220 D C 2.212 178.570 176.300 0.098 0.000 0.969 1220 D CA 2.400 56.488 54.000 0.146 0.000 0.842 1220 D CB -0.040 40.806 40.800 0.077 0.000 0.957 1220 D HN 0.403 nan 8.370 nan 0.000 0.484 1221 V N -3.112 116.851 119.914 0.082 0.000 3.548 1221 V HA 0.469 4.589 4.120 -0.000 0.000 0.279 1221 V C 1.934 178.076 176.094 0.080 0.000 1.446 1221 V CA 0.490 62.835 62.300 0.074 0.000 1.023 1221 V CB 0.407 32.300 31.823 0.118 0.000 0.820 1221 V HN -0.005 nan 8.190 nan 0.000 0.438 1222 A N 1.854 124.738 122.820 0.106 0.000 1.898 1222 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 1222 A C 2.239 179.864 177.584 0.068 0.000 1.181 1222 A CA 2.002 54.092 52.037 0.089 0.000 0.620 1222 A CB -1.221 17.830 19.000 0.084 0.000 0.819 1222 A HN 0.738 nan 8.150 nan 0.000 0.442 1223 G N -0.738 108.120 108.800 0.097 0.000 2.394 1223 G HA2 0.101 4.061 3.960 -0.000 0.000 0.215 1223 G HA3 0.101 4.061 3.960 -0.000 0.000 0.215 1223 G C 1.649 176.597 174.900 0.080 0.000 1.165 1223 G CA 1.162 46.330 45.100 0.113 0.000 0.784 1223 G HN 0.766 nan 8.290 nan 0.000 0.535 1224 A N 0.719 123.560 122.820 0.035 0.000 2.067 1224 A HA 0.311 4.631 4.320 -0.000 0.000 0.217 1224 A C 2.591 180.150 177.584 -0.042 0.000 1.156 1224 A CA 1.592 53.617 52.037 -0.019 0.000 0.683 1224 A CB -0.727 18.220 19.000 -0.088 0.000 0.808 1224 A HN 0.446 nan 8.150 nan 0.000 0.455 1225 G N 0.494 109.263 108.800 -0.051 0.000 2.491 1225 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 1225 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 1225 G C 1.431 176.290 174.900 -0.069 0.000 1.180 1225 G CA 1.357 46.389 45.100 -0.113 0.000 0.774 1225 G HN 0.485 nan 8.290 nan 0.000 0.562 1226 I N 0.967 121.529 120.570 -0.012 0.000 2.614 1226 I HA 0.023 4.193 4.170 -0.000 0.000 0.258 1226 I C 2.451 178.587 176.117 0.032 0.000 1.189 1226 I CA 0.454 61.765 61.300 0.019 0.000 1.462 1226 I CB -0.096 37.937 38.000 0.054 0.000 1.092 1226 I HN 0.235 nan 8.210 nan 0.000 0.442 1227 I N -1.211 119.380 120.570 0.035 0.000 2.202 1227 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 1227 I C 2.413 178.530 176.117 0.000 0.000 1.091 1227 I CA 0.940 62.265 61.300 0.042 0.000 1.368 1227 I CB -0.543 37.496 38.000 0.065 0.000 1.058 1227 I HN -0.006 nan 8.210 nan 0.000 0.410 1228 V N 1.236 121.132 119.914 -0.031 0.000 2.287 1228 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 1228 V C 2.785 178.859 176.094 -0.033 0.000 1.053 1228 V CA 2.705 64.980 62.300 -0.042 0.000 1.027 1228 V CB -1.203 30.579 31.823 -0.068 0.000 0.646 1228 V HN 0.651 nan 8.190 nan 0.000 0.447 1229 T N -2.403 112.130 114.554 -0.036 0.000 2.857 1229 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 1229 T C 1.661 176.353 174.700 -0.013 0.000 1.048 1229 T CA 1.174 63.259 62.100 -0.025 0.000 1.139 1229 T CB -0.291 68.562 68.868 -0.025 0.000 0.874 1229 T HN 0.409 nan 8.240 nan 0.000 0.455 1230 E N 1.545 121.741 120.200 -0.006 0.000 2.347 1230 E HA 0.179 4.529 4.350 -0.000 0.000 0.196 1230 E C 2.139 178.711 176.600 -0.046 0.000 1.008 1230 E CA 0.801 57.194 56.400 -0.012 0.000 0.852 1230 E CB -0.317 29.389 29.700 0.010 0.000 0.783 1230 E HN 0.741 nan 8.360 nan 0.000 0.505 1231 A N -0.071 122.724 122.820 -0.042 0.000 2.238 1231 A HA 0.310 4.630 4.320 -0.000 0.000 0.208 1231 A C 1.589 179.153 177.584 -0.033 0.000 1.177 1231 A CA 0.921 52.928 52.037 -0.050 0.000 0.804 1231 A CB -0.074 18.908 19.000 -0.031 0.000 0.823 1231 A HN 0.244 nan 8.150 nan 0.000 0.482 1232 G N -2.255 106.530 108.800 -0.026 0.000 2.159 1232 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.227 1232 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.227 1232 G C 0.699 175.596 174.900 -0.005 0.000 0.986 1232 G CA 0.227 45.317 45.100 -0.017 0.000 0.651 1232 G HN 1.278 nan 8.290 nan 0.000 0.523 1233 G N -1.194 107.602 108.800 -0.007 0.000 2.531 1233 G HA2 0.885 4.845 3.960 -0.000 0.000 0.281 1233 G HA3 0.885 4.845 3.960 -0.000 0.000 0.281 1233 G C 0.054 174.946 174.900 -0.014 0.000 1.382 1233 G CA 0.325 45.423 45.100 -0.003 0.000 1.045 1233 G HN 1.617 nan 8.290 nan 0.000 0.533 1234 V N -2.635 117.268 119.914 -0.019 0.000 3.007 1234 V HA 0.786 4.906 4.120 -0.000 0.000 0.311 1234 V C -0.703 175.356 176.094 -0.059 0.000 1.120 1234 V CA -1.125 61.158 62.300 -0.027 0.000 0.980 1234 V CB 1.596 33.415 31.823 -0.006 0.000 1.033 1234 V HN 0.609 nan 8.190 nan 0.000 0.429 1235 L N 3.337 124.509 121.223 -0.085 0.000 2.334 1235 L HA 0.809 5.149 4.340 -0.000 0.000 0.276 1235 L C -0.858 176.008 176.870 -0.007 0.000 1.014 1235 L CA -0.619 54.127 54.840 -0.158 0.000 0.815 1235 L CB 1.791 43.584 42.059 -0.443 0.000 1.268 1235 L HN 0.615 nan 8.230 nan 0.000 0.428 1236 L N 1.399 122.651 121.223 0.048 0.000 2.424 1236 L HA 0.531 4.871 4.340 -0.000 0.000 0.258 1236 L C -0.769 176.208 176.870 0.179 0.000 0.995 1236 L CA -0.252 54.655 54.840 0.113 0.000 0.821 1236 L CB 2.150 44.236 42.059 0.045 0.000 1.383 1236 L HN 0.451 nan 8.230 nan 0.000 0.410 1237 D N 0.516 121.003 120.400 0.145 0.000 2.344 1237 D HA 0.144 4.784 4.640 -0.000 0.000 0.244 1237 D C 1.132 177.456 176.300 0.040 0.000 1.134 1237 D CA 0.263 54.318 54.000 0.092 0.000 0.930 1237 D CB 1.747 42.561 40.800 0.025 0.000 1.175 1237 D HN 0.431 nan 8.370 nan 0.000 0.437 1238 V N 0.729 120.655 119.914 0.019 0.000 3.078 1238 V HA -0.108 4.012 4.120 -0.000 0.000 0.265 1238 V C 1.715 177.794 176.094 -0.026 0.000 1.122 1238 V CA 1.914 64.207 62.300 -0.012 0.000 1.141 1238 V CB -1.395 30.420 31.823 -0.014 0.000 0.735 1238 V HN 0.684 nan 8.190 nan 0.000 0.498 1239 T N -3.156 111.387 114.554 -0.019 0.000 3.113 1239 T HA 0.395 4.744 4.350 -0.000 0.000 0.256 1239 T C 1.704 176.392 174.700 -0.021 0.000 1.131 1239 T CA 1.007 63.093 62.100 -0.024 0.000 1.074 1239 T CB 0.233 69.085 68.868 -0.025 0.000 0.944 1239 T HN 1.515 nan 8.240 nan 0.000 0.516 1240 G N 0.076 108.868 108.800 -0.013 0.000 2.179 1240 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.220 1240 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.220 1240 G C 0.394 175.293 174.900 -0.001 0.000 0.990 1240 G CA -0.208 44.886 45.100 -0.011 0.000 0.646 1240 G HN 1.001 nan 8.290 nan 0.000 0.517 1241 G N -0.090 108.711 108.800 0.001 0.000 2.531 1241 G HA2 0.714 4.674 3.960 -0.000 0.000 0.313 1241 G HA3 0.714 4.674 3.960 -0.000 0.000 0.313 1241 G C -2.440 172.473 174.900 0.022 0.000 1.238 1241 G CA -1.098 44.004 45.100 0.002 0.000 0.994 1241 G HN 0.153 nan 8.290 nan 0.000 0.493 1242 P HA 0.102 nan 4.420 nan 0.000 0.267 1242 P C -0.327 177.012 177.300 0.066 0.000 1.200 1242 P CA -0.322 62.807 63.100 0.049 0.000 0.772 1242 P CB 0.376 32.089 31.700 0.022 0.000 0.855 1243 F N 2.864 122.799 119.950 -0.024 0.000 2.608 1243 F HA 0.107 4.634 4.527 -0.000 0.000 0.380 1243 F C 0.375 176.155 175.800 -0.035 0.000 1.083 1243 F CA 0.344 58.328 58.000 -0.027 0.000 1.266 1243 F CB 0.013 39.002 39.000 -0.019 0.000 1.076 1243 F HN 0.170 nan 8.300 nan 0.000 0.574 1244 D N 6.476 126.324 120.400 -0.920 0.000 2.469 1244 D HA 0.102 4.742 4.640 -0.000 0.000 0.251 1244 D C 0.540 176.231 176.300 -1.015 0.000 1.173 1244 D CA -0.465 53.090 54.000 -0.742 0.000 0.882 1244 D CB 1.129 41.711 40.800 -0.364 0.000 1.129 1244 D HN 0.627 nan 8.370 nan 0.000 0.549 1245 L N 3.863 124.528 121.223 -0.930 0.000 2.265 1245 L HA -0.015 4.325 4.340 -0.000 0.000 0.215 1245 L C 1.435 178.117 176.870 -0.312 0.000 1.117 1245 L CA 1.493 55.984 54.840 -0.581 0.000 0.782 1245 L CB -0.112 41.809 42.059 -0.230 0.000 0.914 1245 L HN 0.511 nan 8.230 nan 0.000 0.441 1246 M N -1.848 117.583 119.600 -0.282 0.000 2.383 1246 M HA 0.196 4.676 4.480 -0.000 0.000 0.247 1246 M C 1.812 178.001 176.300 -0.184 0.000 1.117 1246 M CA 0.587 55.774 55.300 -0.188 0.000 0.995 1246 M CB -0.787 31.733 32.600 -0.133 0.000 1.480 1246 M HN 0.448 nan 8.290 nan 0.000 0.485 1247 S N -0.272 115.296 115.700 -0.220 0.000 2.548 1247 S HA 0.098 4.568 4.470 -0.000 0.000 0.215 1247 S C 1.042 175.547 174.600 -0.158 0.000 0.976 1247 S CA -0.191 57.906 58.200 -0.173 0.000 0.908 1247 S CB 0.143 63.237 63.200 -0.177 0.000 0.781 1247 S HN 0.474 nan 8.310 nan 0.000 0.519 1248 R N 0.041 120.429 120.500 -0.187 0.000 3.963 1248 R HA -0.109 4.231 4.340 -0.000 0.000 0.394 1248 R C -0.764 175.457 176.300 -0.133 0.000 1.131 1248 R CA 0.944 56.915 56.100 -0.214 0.000 1.059 1248 R CB -2.267 27.890 30.300 -0.238 0.000 1.614 1248 R HN 0.610 nan 8.270 nan 0.000 0.546 1249 R N -0.077 120.379 120.500 -0.073 0.000 2.686 1249 R HA 0.731 5.071 4.340 -0.000 0.000 0.283 1249 R C -0.834 175.528 176.300 0.103 0.000 0.978 1249 R CA -0.744 55.349 56.100 -0.012 0.000 0.897 1249 R CB 3.027 33.313 30.300 -0.022 0.000 1.192 1249 R HN -0.041 nan 8.270 nan 0.000 0.457 1250 V N 4.424 124.398 119.914 0.101 0.000 2.969 1250 V HA 0.523 4.643 4.120 -0.000 0.000 0.304 1250 V C -1.565 174.548 176.094 0.031 0.000 1.192 1250 V CA -0.640 61.764 62.300 0.174 0.000 0.962 1250 V CB 2.345 34.292 31.823 0.207 0.000 1.045 1250 V HN 0.673 nan 8.190 nan 0.000 0.428 1251 I N 5.774 126.371 120.570 0.046 0.000 2.410 1251 I HA 0.749 4.919 4.170 -0.000 0.000 0.286 1251 I C 0.124 176.238 176.117 -0.005 0.000 1.009 1251 I CA -0.587 60.719 61.300 0.010 0.000 1.111 1251 I CB 1.902 39.909 38.000 0.012 0.000 1.262 1251 I HN 0.751 nan 8.210 nan 0.000 0.443 1252 A N 4.811 127.660 122.820 0.048 0.000 2.293 1252 A HA 0.715 5.035 4.320 -0.000 0.000 0.312 1252 A C -0.456 177.160 177.584 0.054 0.000 1.309 1252 A CA -0.363 51.693 52.037 0.032 0.000 0.839 1252 A CB 1.179 20.229 19.000 0.083 0.000 1.155 1252 A HN 0.575 nan 8.150 nan 0.000 0.501 1253 S N 0.863 116.572 115.700 0.014 0.000 2.568 1253 S HA 0.522 4.992 4.470 -0.000 0.000 0.293 1253 S C 1.437 176.047 174.600 0.016 0.000 1.089 1253 S CA 0.130 58.342 58.200 0.021 0.000 0.945 1253 S CB 1.469 64.674 63.200 0.008 0.000 1.077 1253 S HN 1.230 nan 8.310 nan 0.000 0.485 1254 S N 2.800 118.515 115.700 0.024 0.000 2.382 1254 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 1254 S C 0.476 175.109 174.600 0.055 0.000 1.027 1254 S CA 1.117 59.340 58.200 0.038 0.000 0.991 1254 S CB -0.873 62.355 63.200 0.046 0.000 0.823 1254 S HN 0.895 nan 8.310 nan 0.000 0.469 1255 N N -0.677 118.049 118.700 0.043 0.000 2.525 1255 N HA 0.444 5.184 4.740 -0.000 0.000 0.270 1255 N C -0.254 175.267 175.510 0.019 0.000 1.321 1255 N CA -1.139 51.942 53.050 0.052 0.000 0.797 1255 N CB 1.118 39.659 38.487 0.091 0.000 1.529 1255 N HN -0.171 nan 8.380 nan 0.000 0.491 1256 K N -0.662 119.752 120.400 0.023 0.000 2.097 1256 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 1256 K C 1.099 177.695 176.600 -0.006 0.000 1.049 1256 K CA 1.887 58.179 56.287 0.008 0.000 0.933 1256 K CB -0.322 32.185 32.500 0.013 0.000 0.717 1256 K HN 0.603 nan 8.250 nan 0.000 0.442 1257 T N 1.898 116.446 114.554 -0.009 0.000 2.708 1257 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 1257 T C 1.800 176.475 174.700 -0.042 0.000 1.037 1257 T CA 1.075 63.158 62.100 -0.028 0.000 1.146 1257 T CB -0.185 68.660 68.868 -0.038 0.000 0.865 1257 T HN 0.109 nan 8.240 nan 0.000 0.435 1258 L N 0.669 121.864 121.223 -0.047 0.000 2.083 1258 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 1258 L C 3.083 179.924 176.870 -0.048 0.000 1.083 1258 L CA 1.172 55.980 54.840 -0.054 0.000 0.752 1258 L CB -0.750 41.279 42.059 -0.051 0.000 0.899 1258 L HN 0.259 nan 8.230 nan 0.000 0.433 1259 A N 0.050 122.851 122.820 -0.032 0.000 1.902 1259 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 1259 A C 2.161 179.719 177.584 -0.043 0.000 1.181 1259 A CA 1.654 53.672 52.037 -0.031 0.000 0.623 1259 A CB -0.411 18.581 19.000 -0.014 0.000 0.818 1259 A HN 0.444 nan 8.150 nan 0.000 0.443 1260 E N -1.106 119.072 120.200 -0.036 0.000 2.106 1260 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 1260 E C 2.292 178.859 176.600 -0.054 0.000 0.984 1260 E CA 1.127 57.504 56.400 -0.039 0.000 0.806 1260 E CB -0.101 29.581 29.700 -0.029 0.000 0.750 1260 E HN 0.465 nan 8.360 nan 0.000 0.458 1261 R N 1.271 121.735 120.500 -0.060 0.000 2.075 1261 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 1261 R C 2.029 178.269 176.300 -0.100 0.000 1.126 1261 R CA 1.102 57.158 56.100 -0.073 0.000 0.963 1261 R CB -0.428 29.829 30.300 -0.070 0.000 0.858 1261 R HN 0.135 nan 8.270 nan 0.000 0.435 1262 I N 0.339 120.837 120.570 -0.120 0.000 2.163 1262 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 1262 I C 2.311 178.315 176.117 -0.188 0.000 1.085 1262 I CA 1.504 62.689 61.300 -0.191 0.000 1.347 1262 I CB -0.503 37.367 38.000 -0.218 0.000 1.044 1262 I HN 0.290 nan 8.210 nan 0.000 0.408 1263 A N 0.576 123.320 122.820 -0.127 0.000 1.940 1263 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 1263 A C 2.395 179.923 177.584 -0.093 0.000 1.176 1263 A CA 1.993 53.969 52.037 -0.102 0.000 0.631 1263 A CB -0.582 18.381 19.000 -0.061 0.000 0.814 1263 A HN 0.403 nan 8.150 nan 0.000 0.446 1264 K N -0.780 119.569 120.400 -0.084 0.000 2.211 1264 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 1264 K C 1.312 177.864 176.600 -0.080 0.000 1.050 1264 K CA 1.362 57.607 56.287 -0.071 0.000 0.945 1264 K CB 0.006 32.470 32.500 -0.060 0.000 0.732 1264 K HN 0.401 nan 8.250 nan 0.000 0.451 1265 E N 0.638 120.773 120.200 -0.108 0.000 2.340 1265 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 1265 E C 0.978 177.508 176.600 -0.116 0.000 0.996 1265 E CA 0.219 56.555 56.400 -0.108 0.000 0.869 1265 E CB 0.205 29.830 29.700 -0.124 0.000 0.835 1265 E HN 0.472 nan 8.360 nan 0.000 0.493 1266 I N -1.209 119.274 120.570 -0.146 0.000 2.676 1266 I HA 0.328 4.498 4.170 -0.000 0.000 0.309 1266 I C 0.166 176.234 176.117 -0.081 0.000 0.990 1266 I CA -0.990 60.230 61.300 -0.134 0.000 1.168 1266 I CB 1.329 39.201 38.000 -0.214 0.000 1.343 1266 I HN -0.281 nan 8.210 nan 0.000 0.482 1267 Q N 4.152 123.919 119.800 -0.054 0.000 2.243 1267 Q HA 0.491 4.831 4.340 -0.000 0.000 0.252 1267 Q C -1.034 174.951 176.000 -0.025 0.000 0.909 1267 Q CA -0.716 55.066 55.803 -0.035 0.000 0.922 1267 Q CB 1.536 30.259 28.738 -0.026 0.000 1.215 1267 Q HN 0.707 nan 8.270 nan 0.000 0.427 1268 I N 5.251 125.806 120.570 -0.025 0.000 2.519 1268 I HA 0.173 4.343 4.170 -0.000 0.000 0.287 1268 I C 0.435 176.541 176.117 -0.018 0.000 1.047 1268 I CA -0.534 60.753 61.300 -0.021 0.000 1.381 1268 I CB 0.734 38.719 38.000 -0.026 0.000 1.417 1268 I HN 0.598 nan 8.210 nan 0.000 0.540 1269 I N 5.083 125.643 120.570 -0.016 0.000 2.392 1269 I HA 0.533 4.703 4.170 -0.000 0.000 0.295 1269 I C -2.381 173.722 176.117 -0.024 0.000 0.985 1269 I CA -2.192 59.098 61.300 -0.017 0.000 1.221 1269 I CB 1.248 39.239 38.000 -0.015 0.000 1.366 1269 I HN 0.295 nan 8.210 nan 0.000 0.467 1270 P HA 0.388 nan 4.420 nan 0.000 0.276 1270 P C -1.165 176.118 177.300 -0.028 0.000 1.235 1270 P CA -0.068 63.017 63.100 -0.024 0.000 0.772 1270 P CB 1.397 33.086 31.700 -0.018 0.000 0.871 1271 L N 2.381 123.582 121.223 -0.037 0.000 2.445 1271 L HA 0.282 4.622 4.340 -0.000 0.000 0.262 1271 L C 0.195 177.041 176.870 -0.041 0.000 0.974 1271 L CA -1.036 53.776 54.840 -0.046 0.000 0.822 1271 L CB 2.474 44.487 42.059 -0.077 0.000 1.339 1271 L HN 0.204 nan 8.230 nan 0.000 0.409 1272 Q N 3.051 122.835 119.800 -0.026 0.000 2.281 1272 Q HA 0.220 4.560 4.340 -0.000 0.000 0.267 1272 Q C -0.272 175.712 176.000 -0.026 0.000 1.053 1272 Q CA 0.070 55.867 55.803 -0.010 0.000 0.905 1272 Q CB 0.751 29.503 28.738 0.023 0.000 1.195 1272 Q HN 0.433 nan 8.270 nan 0.000 0.398 1273 R N 1.521 122.001 120.500 -0.034 0.000 2.811 1273 R HA -0.044 4.296 4.340 -0.000 0.000 0.265 1273 R C 0.511 176.802 176.300 -0.015 0.000 1.026 1273 R CA -0.111 55.959 56.100 -0.050 0.000 1.142 1273 R CB 0.444 30.713 30.300 -0.052 0.000 1.027 1273 R HN 0.501 nan 8.270 nan 0.000 0.465 1274 D N 0.676 121.057 120.400 -0.032 0.000 2.323 1274 D HA -0.089 4.551 4.640 -0.000 0.000 0.209 1274 D C 0.659 176.967 176.300 0.014 0.000 0.973 1274 D CA 1.048 55.056 54.000 0.014 0.000 0.874 1274 D CB 0.086 40.871 40.800 -0.025 0.000 0.930 1274 D HN 0.543 nan 8.370 nan 0.000 0.521 1275 D N -0.689 119.701 120.400 -0.016 0.000 2.395 1275 D HA 0.039 4.679 4.640 -0.000 0.000 0.213 1275 D C 0.853 177.150 176.300 -0.006 0.000 1.110 1275 D CA -0.016 53.977 54.000 -0.012 0.000 0.835 1275 D CB 0.268 41.047 40.800 -0.035 0.000 0.965 1275 D HN 0.081 nan 8.370 nan 0.000 0.505 1276 E N 0.178 120.377 120.200 -0.002 0.000 3.400 1276 E HA 0.503 4.853 4.350 -0.000 0.000 0.416 1276 E C 0.135 176.744 176.600 0.015 0.000 0.439 1276 E CA 0.275 56.675 56.400 0.001 0.000 2.569 1276 E CB 0.234 29.931 29.700 -0.005 0.000 2.190 1276 E HN 0.290 nan 8.360 nan 0.000 0.497 1277 D N 0.000 120.410 120.400 0.016 0.000 6.856 1277 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1277 D CA 0.000 nan 54.000 nan 0.000 0.868 1277 D CB 0.000 nan 40.800 nan 0.000 0.688 1277 D HN 0.000 nan 8.370 nan 0.000 0.683