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 1awr_1_F DATA FIRST_RESID 1002 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1002 V C 0.000 176.116 176.094 0.036 0.000 1.182 1002 V CA 0.000 62.318 62.300 0.030 0.000 1.235 1002 V CB 0.000 31.845 31.823 0.036 0.000 1.184 1003 N N 1.330 120.051 118.700 0.034 0.000 2.319 1003 N HA 0.569 5.309 4.740 -0.000 0.000 0.305 1003 N C -2.842 172.671 175.510 0.005 0.000 1.103 1003 N CA -1.084 51.982 53.050 0.026 0.000 0.815 1003 N CB 2.059 40.564 38.487 0.030 0.000 1.288 1003 N HN 0.197 nan 8.380 nan 0.000 0.493 1004 P HA 0.233 nan 4.420 nan 0.000 0.274 1004 P C -0.748 176.548 177.300 -0.007 0.000 1.231 1004 P CA 0.087 63.193 63.100 0.010 0.000 0.790 1004 P CB 0.597 32.314 31.700 0.028 0.000 0.951 1005 T N 1.364 115.932 114.554 0.024 0.000 2.840 1005 T HA 0.494 4.844 4.350 -0.000 0.000 0.287 1005 T C -0.153 174.609 174.700 0.103 0.000 0.991 1005 T CA -0.479 61.642 62.100 0.036 0.000 0.964 1005 T CB 0.710 69.592 68.868 0.025 0.000 0.954 1005 T HN 0.263 nan 8.240 nan 0.000 0.438 1006 V N 1.176 121.179 119.914 0.148 0.000 3.158 1006 V HA 1.038 5.158 4.120 -0.000 0.000 0.315 1006 V C -0.974 175.280 176.094 0.267 0.000 1.148 1006 V CA -1.314 61.096 62.300 0.182 0.000 1.042 1006 V CB 1.696 33.618 31.823 0.165 0.000 1.101 1006 V HN 0.823 nan 8.190 nan 0.000 0.448 1007 F N -1.468 118.571 119.950 0.149 0.000 2.715 1007 F HA 0.918 5.445 4.527 0.000 0.000 0.318 1007 F C -1.990 174.052 175.800 0.403 0.000 1.141 1007 F CA -1.418 56.622 58.000 0.066 0.000 0.950 1007 F CB 1.722 40.726 39.000 0.007 0.000 1.374 1007 F HN 0.445 nan 8.300 nan 0.000 0.477 1008 F N 1.242 121.428 119.950 0.395 0.000 2.539 1008 F HA 0.343 4.870 4.527 0.000 0.000 0.318 1008 F C -0.781 175.226 175.800 0.345 0.000 1.135 1008 F CA -1.528 56.668 58.000 0.326 0.000 0.915 1008 F CB 1.723 40.962 39.000 0.398 0.000 1.176 1008 F HN 0.464 nan 8.300 nan 0.000 0.440 1009 D N 4.568 125.269 120.400 0.501 0.000 2.380 1009 D HA 0.245 4.885 4.640 -0.000 0.000 0.230 1009 D C 0.211 176.653 176.300 0.237 0.000 1.154 1009 D CA -0.042 54.152 54.000 0.324 0.000 0.859 1009 D CB 1.303 42.274 40.800 0.284 0.000 1.045 1009 D HN 0.098 nan 8.370 nan 0.000 0.495 1010 I N 1.764 122.456 120.570 0.203 0.000 2.519 1010 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 1010 I C 0.666 176.839 176.117 0.093 0.000 1.047 1010 I CA -0.771 60.622 61.300 0.155 0.000 1.381 1010 I CB 0.815 38.889 38.000 0.122 0.000 1.417 1010 I HN 0.231 nan 8.210 nan 0.000 0.540 1011 A N 6.261 129.126 122.820 0.074 0.000 2.393 1011 A HA 0.728 5.048 4.320 -0.000 0.000 0.306 1011 A C -1.016 176.556 177.584 -0.020 0.000 1.050 1011 A CA -0.503 51.552 52.037 0.029 0.000 0.724 1011 A CB 1.645 20.666 19.000 0.036 0.000 1.248 1011 A HN 0.371 nan 8.150 nan 0.000 0.424 1012 V N 2.819 122.685 119.914 -0.080 0.000 2.313 1012 V HA 0.372 4.492 4.120 -0.000 0.000 0.278 1012 V C -0.524 175.467 176.094 -0.171 0.000 1.017 1012 V CA -0.296 61.877 62.300 -0.211 0.000 0.823 1012 V CB 0.675 32.264 31.823 -0.391 0.000 1.010 1012 V HN 0.986 nan 8.190 nan 0.000 0.443 1013 D N 4.536 124.854 120.400 -0.137 0.000 2.746 1013 D HA -0.185 4.455 4.640 -0.000 0.000 0.236 1013 D C 1.367 177.639 176.300 -0.046 0.000 1.129 1013 D CA 1.680 55.629 54.000 -0.085 0.000 0.691 1013 D CB -1.110 39.633 40.800 -0.096 0.000 1.077 1013 D HN 1.281 nan 8.370 nan 0.000 0.432 1014 G N 0.046 108.828 108.800 -0.029 0.000 2.377 1014 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.250 1014 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.250 1014 G C 0.220 175.117 174.900 -0.006 0.000 1.039 1014 G CA 0.694 45.789 45.100 -0.009 0.000 0.625 1014 G HN 0.611 nan 8.290 nan 0.000 0.526 1015 E N 2.730 122.919 120.200 -0.018 0.000 2.229 1015 E HA 0.430 4.780 4.350 -0.000 0.000 0.283 1015 E C -1.964 174.634 176.600 -0.003 0.000 1.030 1015 E CA -2.094 54.301 56.400 -0.008 0.000 0.836 1015 E CB 1.090 30.783 29.700 -0.011 0.000 1.068 1015 E HN 0.248 nan 8.360 nan 0.000 0.401 1016 P HA -0.102 nan 4.420 nan 0.000 0.265 1016 P C -0.209 177.106 177.300 0.024 0.000 1.193 1016 P CA 0.093 63.208 63.100 0.024 0.000 0.765 1016 P CB 1.150 32.865 31.700 0.027 0.000 0.823 1017 L N 3.422 124.665 121.223 0.033 0.000 2.379 1017 L HA 0.569 4.909 4.340 -0.000 0.000 0.190 1017 L C 0.877 177.769 176.870 0.037 0.000 1.111 1017 L CA 1.866 56.729 54.840 0.038 0.000 0.820 1017 L CB -0.478 41.608 42.059 0.044 0.000 1.046 1017 L HN 0.709 nan 8.230 nan 0.000 0.485 1018 G N -0.826 108.000 108.800 0.042 0.000 2.316 1018 G HA2 0.266 4.226 3.960 -0.000 0.000 0.296 1018 G HA3 0.266 4.226 3.960 -0.000 0.000 0.296 1018 G C -1.665 173.263 174.900 0.046 0.000 1.399 1018 G CA -0.728 44.389 45.100 0.029 0.000 0.833 1018 G HN 0.226 nan 8.290 nan 0.000 0.565 1019 R N -0.962 119.548 120.500 0.016 0.000 2.500 1019 R HA 0.731 5.071 4.340 -0.000 0.000 0.277 1019 R C -1.165 175.123 176.300 -0.020 0.000 1.026 1019 R CA -0.624 55.495 56.100 0.032 0.000 1.058 1019 R CB 1.709 31.973 30.300 -0.060 0.000 1.078 1019 R HN 0.831 nan 8.270 nan 0.000 0.509 1020 V N 3.869 123.770 119.914 -0.022 0.000 2.524 1020 V HA 0.379 4.499 4.120 -0.000 0.000 0.297 1020 V C -1.089 174.683 176.094 -0.535 0.000 1.035 1020 V CA -0.326 61.817 62.300 -0.261 0.000 0.867 1020 V CB 1.863 33.546 31.823 -0.234 0.000 1.004 1020 V HN 0.990 nan 8.190 nan 0.000 0.426 1021 S N 6.407 121.778 115.700 -0.547 0.000 2.608 1021 S HA 0.888 5.358 4.470 -0.000 0.000 0.291 1021 S C -0.926 173.177 174.600 -0.828 0.000 1.146 1021 S CA -0.542 57.352 58.200 -0.510 0.000 1.043 1021 S CB 1.627 64.712 63.200 -0.192 0.000 1.037 1021 S HN 0.563 nan 8.310 nan 0.000 0.520 1022 F N -0.102 119.745 119.950 -0.170 0.000 2.576 1022 F HA 0.530 5.057 4.527 -0.000 0.000 0.313 1022 F C 0.171 175.788 175.800 -0.305 0.000 1.078 1022 F CA -0.906 56.913 58.000 -0.301 0.000 0.921 1022 F CB 1.802 40.536 39.000 -0.444 0.000 1.232 1022 F HN 0.724 nan 8.300 nan 0.000 0.459 1023 E N 3.101 123.158 120.200 -0.239 0.000 2.156 1023 E HA 0.509 4.859 4.350 -0.000 0.000 0.279 1023 E C -1.545 174.645 176.600 -0.683 0.000 0.965 1023 E CA -0.489 55.690 56.400 -0.367 0.000 0.789 1023 E CB 0.963 30.437 29.700 -0.376 0.000 1.098 1023 E HN 0.619 nan 8.360 nan 0.000 0.397 1024 L N 5.215 126.152 121.223 -0.477 0.000 2.272 1024 L HA 0.328 4.668 4.340 -0.000 0.000 0.289 1024 L C -0.551 176.107 176.870 -0.354 0.000 1.032 1024 L CA -0.850 53.702 54.840 -0.479 0.000 0.810 1024 L CB 0.604 42.576 42.059 -0.145 0.000 1.205 1024 L HN 0.645 nan 8.230 nan 0.000 0.422 1025 F N 2.165 122.070 119.950 -0.075 0.000 2.640 1025 F HA 0.217 4.744 4.527 -0.000 0.000 0.354 1025 F C 1.510 177.324 175.800 0.024 0.000 1.213 1025 F CA -0.439 57.545 58.000 -0.027 0.000 1.314 1025 F CB -0.184 38.792 39.000 -0.041 0.000 1.679 1025 F HN 0.608 nan 8.300 nan 0.000 0.622 1026 A N 0.546 123.456 122.820 0.150 0.000 2.024 1026 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 1026 A C 2.202 179.854 177.584 0.113 0.000 1.164 1026 A CA 1.922 54.035 52.037 0.125 0.000 0.643 1026 A CB -0.482 18.570 19.000 0.087 0.000 0.806 1026 A HN 0.587 nan 8.150 nan 0.000 0.451 1027 D N 0.369 120.840 120.400 0.118 0.000 2.077 1027 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 1027 D C 1.473 177.814 176.300 0.069 0.000 0.989 1027 D CA 1.449 55.497 54.000 0.079 0.000 0.831 1027 D CB -0.646 40.194 40.800 0.067 0.000 0.979 1027 D HN 0.238 nan 8.370 nan 0.000 0.449 1028 K N 0.300 120.748 120.400 0.079 0.000 2.044 1028 K HA -0.052 4.268 4.320 -0.000 0.000 0.210 1028 K C 1.145 177.781 176.600 0.059 0.000 1.049 1028 K CA 1.145 57.458 56.287 0.044 0.000 0.927 1028 K CB -0.331 32.173 32.500 0.006 0.000 0.713 1028 K HN 0.413 nan 8.250 nan 0.000 0.443 1029 V N -1.247 118.736 119.914 0.114 0.000 2.564 1029 V HA 0.195 4.315 4.120 -0.000 0.000 0.259 1029 V C -2.208 173.961 176.094 0.126 0.000 0.936 1029 V CA -1.450 60.913 62.300 0.104 0.000 0.867 1029 V CB 1.563 33.464 31.823 0.129 0.000 1.076 1029 V HN -0.106 nan 8.190 nan 0.000 0.476 1030 P HA -0.158 nan 4.420 nan 0.000 0.218 1030 P C 1.287 178.634 177.300 0.078 0.000 1.148 1030 P CA 1.364 64.513 63.100 0.082 0.000 0.822 1030 P CB 0.657 32.387 31.700 0.051 0.000 0.784 1031 K N -0.567 119.854 120.400 0.035 0.000 2.137 1031 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 1031 K C 1.904 178.520 176.600 0.027 0.000 1.052 1031 K CA 1.257 57.517 56.287 -0.045 0.000 0.961 1031 K CB -0.143 32.215 32.500 -0.237 0.000 0.741 1031 K HN 0.011 nan 8.250 nan 0.000 0.452 1032 T N 0.720 115.357 114.554 0.137 0.000 2.857 1032 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 1032 T C 1.809 176.646 174.700 0.228 0.000 1.048 1032 T CA 1.074 63.290 62.100 0.193 0.000 1.139 1032 T CB -0.081 68.840 68.868 0.089 0.000 0.874 1032 T HN 0.305 nan 8.240 nan 0.000 0.455 1033 A N 1.710 124.710 122.820 0.301 0.000 1.855 1033 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 1033 A C 2.226 179.980 177.584 0.283 0.000 1.191 1033 A CA 1.452 53.703 52.037 0.356 0.000 0.613 1033 A CB -0.598 18.537 19.000 0.225 0.000 0.829 1033 A HN 0.331 nan 8.150 nan 0.000 0.442 1034 E N -0.027 120.288 120.200 0.192 0.000 2.204 1034 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 1034 E C 1.813 178.488 176.600 0.124 0.000 0.990 1034 E CA 1.113 57.598 56.400 0.142 0.000 0.821 1034 E CB -0.375 29.393 29.700 0.113 0.000 0.750 1034 E HN 0.692 nan 8.360 nan 0.000 0.477 1035 N N -0.604 118.197 118.700 0.169 0.000 2.058 1035 N HA -0.178 4.561 4.740 -0.000 0.000 0.191 1035 N C 1.502 177.131 175.510 0.199 0.000 1.037 1035 N CA 1.233 54.348 53.050 0.108 0.000 0.848 1035 N CB -0.356 38.230 38.487 0.165 0.000 1.021 1035 N HN 0.174 nan 8.380 nan 0.000 0.422 1036 F N 1.368 121.452 119.950 0.222 0.000 2.102 1036 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 1036 F C 2.605 178.530 175.800 0.207 0.000 1.105 1036 F CA 1.306 59.509 58.000 0.339 0.000 1.239 1036 F CB -0.394 38.890 39.000 0.472 0.000 0.991 1036 F HN 0.002 nan 8.300 nan 0.000 0.474 1037 R N 0.321 120.985 120.500 0.273 0.000 2.082 1037 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 1037 R C 2.325 178.603 176.300 -0.035 0.000 1.136 1037 R CA 1.694 57.857 56.100 0.104 0.000 0.935 1037 R CB -0.871 29.492 30.300 0.105 0.000 0.842 1037 R HN 0.368 nan 8.270 nan 0.000 0.430 1038 A N 0.604 123.386 122.820 -0.063 0.000 2.019 1038 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 1038 A C 2.059 179.478 177.584 -0.276 0.000 1.164 1038 A CA 1.022 52.955 52.037 -0.172 0.000 0.644 1038 A CB -0.269 18.613 19.000 -0.197 0.000 0.805 1038 A HN 0.374 nan 8.150 nan 0.000 0.449 1039 L N -0.912 120.153 121.223 -0.263 0.000 2.591 1039 L HA 0.070 4.410 4.340 -0.000 0.000 0.228 1039 L C 2.018 178.591 176.870 -0.495 0.000 1.133 1039 L CA 0.371 54.926 54.840 -0.475 0.000 0.880 1039 L CB 0.160 41.888 42.059 -0.551 0.000 1.033 1039 L HN 0.297 nan 8.230 nan 0.000 0.450 1040 S N -1.336 114.243 115.700 -0.202 0.000 2.499 1040 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 1040 S C 2.023 176.548 174.600 -0.126 0.000 1.050 1040 S CA 1.073 59.265 58.200 -0.013 0.000 0.928 1040 S CB 0.286 63.459 63.200 -0.045 0.000 0.803 1040 S HN 0.551 nan 8.310 nan 0.000 0.506 1041 T N -0.742 113.710 114.554 -0.170 0.000 2.937 1041 T HA 0.248 4.598 4.350 -0.000 0.000 0.260 1041 T C 1.566 176.138 174.700 -0.213 0.000 1.051 1041 T CA 1.128 63.125 62.100 -0.173 0.000 1.141 1041 T CB -0.589 68.195 68.868 -0.140 0.000 0.879 1041 T HN 0.606 nan 8.240 nan 0.000 0.459 1042 G N 2.463 111.086 108.800 -0.295 0.000 2.182 1042 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 1042 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 1042 G C 0.411 175.090 174.900 -0.369 0.000 1.042 1042 G CA 0.453 45.321 45.100 -0.387 0.000 0.775 1042 G HN 0.843 nan 8.290 nan 0.000 0.501 1043 E N -0.607 119.392 120.200 -0.334 0.000 2.478 1043 E HA 0.044 4.394 4.350 -0.000 0.000 0.198 1043 E C 1.633 178.038 176.600 -0.325 0.000 1.046 1043 E CA 0.602 56.839 56.400 -0.272 0.000 0.870 1043 E CB 0.003 29.582 29.700 -0.200 0.000 0.818 1043 E HN 0.358 nan 8.360 nan 0.000 0.527 1044 K N 0.040 120.124 120.400 -0.526 0.000 2.358 1044 K HA 0.146 4.466 4.320 -0.000 0.000 0.197 1044 K C 0.884 177.140 176.600 -0.575 0.000 1.025 1044 K CA 0.595 56.536 56.287 -0.578 0.000 1.104 1044 K CB 1.444 33.477 32.500 -0.779 0.000 0.855 1044 K HN 0.321 nan 8.250 nan 0.000 0.531 1045 G N 1.864 110.346 108.800 -0.531 0.000 2.143 1045 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.175 1045 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.175 1045 G C -0.146 174.671 174.900 -0.138 0.000 1.004 1045 G CA -0.013 44.945 45.100 -0.236 0.000 0.671 1045 G HN 0.275 nan 8.290 nan 0.000 0.512 1046 F N -2.922 116.835 119.950 -0.321 0.000 2.799 1046 F HA 0.778 5.305 4.527 0.000 0.000 0.316 1046 F C 0.280 175.642 175.800 -0.731 0.000 1.155 1046 F CA -0.612 57.061 58.000 -0.545 0.000 0.916 1046 F CB 0.650 39.283 39.000 -0.612 0.000 1.294 1046 F HN 1.320 nan 8.300 nan 0.000 0.447 1047 G N -0.093 108.163 108.800 -0.907 0.000 2.333 1047 G HA2 0.228 4.188 3.960 -0.000 0.000 0.288 1047 G HA3 0.228 4.188 3.960 -0.000 0.000 0.288 1047 G C -1.346 173.250 174.900 -0.506 0.000 1.286 1047 G CA -0.470 44.135 45.100 -0.825 0.000 0.865 1047 G HN 0.722 nan 8.290 nan 0.000 0.506 1048 Y N 0.511 120.714 120.300 -0.162 0.000 2.509 1048 Y HA 0.199 4.749 4.550 -0.000 0.000 0.293 1048 Y C 1.941 177.737 175.900 -0.174 0.000 1.133 1048 Y CA 0.812 58.832 58.100 -0.133 0.000 1.283 1048 Y CB 0.038 38.317 38.460 -0.302 0.000 1.001 1048 Y HN 0.298 nan 8.280 nan 0.000 0.555 1049 K N 0.486 120.855 120.400 -0.051 0.000 2.419 1049 K HA 0.206 4.526 4.320 -0.000 0.000 0.282 1049 K C 1.120 177.729 176.600 0.016 0.000 1.056 1049 K CA 1.008 57.269 56.287 -0.043 0.000 1.035 1049 K CB -0.239 32.222 32.500 -0.066 0.000 0.921 1049 K HN 0.507 nan 8.250 nan 0.000 0.472 1050 G N 2.225 111.050 108.800 0.043 0.000 2.284 1050 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.230 1050 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.230 1050 G C 0.174 175.172 174.900 0.164 0.000 1.021 1050 G CA 0.278 45.428 45.100 0.083 0.000 0.619 1050 G HN 0.822 nan 8.290 nan 0.000 0.510 1051 S N 0.284 116.122 115.700 0.230 0.000 2.587 1051 S HA 0.542 5.012 4.470 -0.000 0.000 0.260 1051 S C 0.959 175.702 174.600 0.237 0.000 1.353 1051 S CA 0.561 58.968 58.200 0.345 0.000 0.995 1051 S CB 1.151 64.498 63.200 0.244 0.000 0.912 1051 S HN 1.969 nan 8.310 nan 0.000 0.568 1052 C N -0.539 118.926 119.300 0.276 0.000 2.871 1052 C HA 0.845 5.305 4.460 -0.000 0.000 0.351 1052 C C -0.666 174.378 174.990 0.090 0.000 1.338 1052 C CA -1.241 57.918 59.018 0.235 0.000 1.686 1052 C CB -0.172 27.721 27.740 0.254 0.000 2.135 1052 C HN 0.740 nan 8.230 nan 0.000 0.476 1053 F N 1.967 121.981 119.950 0.108 0.000 2.300 1053 F HA 0.347 4.874 4.527 -0.000 0.000 0.364 1053 F C 2.015 177.805 175.800 -0.017 0.000 1.090 1053 F CA -0.394 57.605 58.000 -0.002 0.000 1.200 1053 F CB -0.005 39.017 39.000 0.038 0.000 1.493 1053 F HN 0.767 nan 8.300 nan 0.000 0.518 1054 H N 1.039 120.170 119.070 0.102 0.000 2.457 1054 H HA 0.012 4.568 4.556 0.000 0.000 0.294 1054 H C 0.519 175.906 175.328 0.098 0.000 1.064 1054 H CA 0.559 56.664 56.048 0.094 0.000 1.330 1054 H CB 0.277 30.067 29.762 0.048 0.000 1.395 1054 H HN 0.379 nan 8.280 nan 0.000 0.541 1055 R N 0.714 121.021 120.500 -0.322 0.000 2.451 1055 R HA 0.549 4.889 4.340 -0.000 0.000 0.307 1055 R C -1.507 174.777 176.300 -0.028 0.000 0.965 1055 R CA -0.427 55.601 56.100 -0.119 0.000 0.865 1055 R CB 1.026 31.227 30.300 -0.165 0.000 1.174 1055 R HN 0.118 nan 8.270 nan 0.000 0.455 1056 I N 6.481 127.088 120.570 0.062 0.000 2.512 1056 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 1056 I C -0.630 175.548 176.117 0.102 0.000 1.069 1056 I CA -0.654 60.701 61.300 0.091 0.000 1.056 1056 I CB 2.189 40.261 38.000 0.120 0.000 1.229 1056 I HN 0.507 nan 8.210 nan 0.000 0.429 1057 I N 7.682 128.325 120.570 0.122 0.000 2.411 1057 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 1057 I C -2.446 173.779 176.117 0.180 0.000 1.012 1057 I CA -2.083 59.321 61.300 0.173 0.000 1.119 1057 I CB 1.803 39.982 38.000 0.299 0.000 1.261 1057 I HN 0.153 nan 8.210 nan 0.000 0.448 1058 P HA 0.025 nan 4.420 nan 0.000 0.261 1058 P C 0.941 178.327 177.300 0.143 0.000 1.183 1058 P CA 0.898 64.063 63.100 0.107 0.000 0.761 1058 P CB 0.547 32.284 31.700 0.062 0.000 0.785 1059 G N 1.984 110.875 108.800 0.151 0.000 2.199 1059 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 1059 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 1059 G C 0.381 175.464 174.900 0.305 0.000 0.982 1059 G CA 0.183 45.390 45.100 0.179 0.000 0.632 1059 G HN 0.496 nan 8.290 nan 0.000 0.529 1060 F N 0.839 120.860 119.950 0.118 0.000 2.480 1060 F HA 0.749 5.276 4.527 -0.000 0.000 0.258 1060 F C 0.794 176.677 175.800 0.138 0.000 0.941 1060 F CA 1.596 59.686 58.000 0.150 0.000 1.085 1060 F CB 0.095 39.178 39.000 0.139 0.000 1.222 1060 F HN 0.475 nan 8.300 nan 0.000 0.724 1061 M N -0.783 118.737 119.600 -0.133 0.000 3.084 1061 M HA 0.482 4.962 4.480 -0.000 0.000 0.273 1061 M C -1.914 174.371 176.300 -0.026 0.000 1.242 1061 M CA -1.234 53.967 55.300 -0.165 0.000 0.819 1061 M CB 1.739 34.111 32.600 -0.380 0.000 1.625 1061 M HN -0.074 nan 8.290 nan 0.000 0.493 1062 C N 1.304 120.665 119.300 0.101 0.000 2.346 1062 C HA 0.784 5.244 4.460 -0.000 0.000 0.326 1062 C C -0.829 174.350 174.990 0.315 0.000 1.224 1062 C CA -0.363 58.779 59.018 0.207 0.000 1.408 1062 C CB 1.058 28.895 27.740 0.161 0.000 2.089 1062 C HN 0.837 nan 8.230 nan 0.000 0.456 1063 Q N 2.041 121.904 119.800 0.104 0.000 2.312 1063 Q HA 0.712 5.052 4.340 -0.000 0.000 0.263 1063 Q C -0.072 175.582 176.000 -0.577 0.000 0.995 1063 Q CA -0.072 55.614 55.803 -0.195 0.000 0.853 1063 Q CB 1.829 30.414 28.738 -0.255 0.000 1.300 1063 Q HN 0.966 nan 8.270 nan 0.000 0.448 1064 G N 0.068 108.236 108.800 -1.053 0.000 2.815 1064 G HA2 0.599 4.559 3.960 -0.000 0.000 0.305 1064 G HA3 0.599 4.559 3.960 -0.000 0.000 0.305 1064 G C 0.121 174.470 174.900 -0.919 0.000 1.277 1064 G CA -0.155 44.269 45.100 -1.127 0.000 0.795 1064 G HN 1.099 nan 8.290 nan 0.000 0.528 1065 G N -0.816 107.753 108.800 -0.386 0.000 2.213 1065 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 1065 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 1065 G C 0.195 175.126 174.900 0.051 0.000 0.992 1065 G CA 0.647 45.892 45.100 0.243 0.000 0.632 1065 G HN 0.898 nan 8.290 nan 0.000 0.511 1066 D N 1.283 121.609 120.400 -0.123 0.000 2.508 1066 D HA 0.399 5.039 4.640 -0.000 0.000 0.224 1066 D C 1.539 177.482 176.300 -0.596 0.000 1.171 1066 D CA -0.661 53.119 54.000 -0.367 0.000 1.006 1066 D CB -0.683 39.885 40.800 -0.386 0.000 1.073 1066 D HN 0.347 nan 8.370 nan 0.000 0.513 1067 F N 0.829 120.551 119.950 -0.380 0.000 2.789 1067 F HA 0.115 4.642 4.527 -0.000 0.000 0.300 1067 F C 1.845 177.437 175.800 -0.347 0.000 1.132 1067 F CA 0.389 58.070 58.000 -0.532 0.000 1.404 1067 F CB -0.767 38.139 39.000 -0.157 0.000 1.114 1067 F HN 0.161 nan 8.300 nan 0.000 0.584 1068 T N -1.802 112.613 114.554 -0.231 0.000 3.004 1068 T HA 0.159 4.509 4.350 -0.000 0.000 0.243 1068 T C 1.755 176.479 174.700 0.039 0.000 1.020 1068 T CA 0.136 62.235 62.100 -0.001 0.000 1.145 1068 T CB -0.089 68.728 68.868 -0.084 0.000 0.876 1068 T HN 0.241 nan 8.240 nan 0.000 0.449 1069 R N -0.046 120.410 120.500 -0.073 0.000 2.307 1069 R HA 0.246 4.586 4.340 -0.000 0.000 0.200 1069 R C 0.284 176.617 176.300 0.055 0.000 0.893 1069 R CA 0.425 56.522 56.100 -0.005 0.000 1.042 1069 R CB -0.701 29.553 30.300 -0.078 0.000 1.059 1069 R HN 0.562 nan 8.270 nan 0.000 0.530 1070 H N 1.567 120.562 119.070 -0.125 0.000 2.884 1070 H HA -0.148 4.408 4.556 -0.000 0.000 0.289 1070 H C 0.854 176.057 175.328 -0.209 0.000 1.142 1070 H CA 1.387 57.367 56.048 -0.115 0.000 1.158 1070 H CB -1.430 28.326 29.762 -0.010 0.000 1.325 1070 H HN 0.562 nan 8.280 nan 0.000 0.366 1071 N N -1.149 117.387 118.700 -0.273 0.000 2.143 1071 N HA 0.165 4.905 4.740 -0.000 0.000 0.222 1071 N C 1.272 176.466 175.510 -0.526 0.000 1.264 1071 N CA 0.666 53.550 53.050 -0.277 0.000 0.897 1071 N CB 1.170 39.599 38.487 -0.097 0.000 1.092 1071 N HN 0.448 nan 8.380 nan 0.000 0.516 1072 G N 0.095 108.389 108.800 -0.842 0.000 2.148 1072 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.203 1072 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.203 1072 G C 0.457 175.232 174.900 -0.208 0.000 0.993 1072 G CA 0.491 45.265 45.100 -0.544 0.000 0.661 1072 G HN 0.371 nan 8.290 nan 0.000 0.518 1073 T N -0.414 114.016 114.554 -0.207 0.000 3.001 1073 T HA 0.538 4.888 4.350 -0.000 0.000 0.251 1073 T C 1.216 175.839 174.700 -0.128 0.000 1.040 1073 T CA 1.341 63.367 62.100 -0.123 0.000 0.985 1073 T CB 0.906 69.721 68.868 -0.089 0.000 1.011 1073 T HN 1.284 nan 8.240 nan 0.000 0.509 1074 G N -0.551 108.138 108.800 -0.184 0.000 2.947 1074 G HA2 0.634 4.594 3.960 -0.000 0.000 0.293 1074 G HA3 0.634 4.594 3.960 -0.000 0.000 0.293 1074 G C -0.581 174.122 174.900 -0.329 0.000 1.243 1074 G CA -0.184 44.792 45.100 -0.206 0.000 0.802 1074 G HN 0.551 nan 8.290 nan 0.000 0.560 1075 G N -0.985 107.563 108.800 -0.420 0.000 2.539 1075 G HA2 0.505 4.465 3.960 -0.000 0.000 0.686 1075 G HA3 0.505 4.465 3.960 -0.000 0.000 0.686 1075 G C -0.824 173.791 174.900 -0.475 0.000 1.258 1075 G CA -0.031 44.575 45.100 -0.824 0.000 0.846 1075 G HN 1.330 nan 8.290 nan 0.000 0.647 1076 K N -0.690 119.455 120.400 -0.424 0.000 2.426 1076 K HA 0.830 5.150 4.320 -0.000 0.000 0.251 1076 K C 0.445 177.124 176.600 0.133 0.000 0.941 1076 K CA -0.292 55.945 56.287 -0.083 0.000 0.808 1076 K CB 2.094 34.513 32.500 -0.135 0.000 1.265 1076 K HN 1.307 nan 8.250 nan 0.000 0.432 1077 S N 1.542 117.346 115.700 0.173 0.000 2.624 1077 S HA 0.121 4.591 4.470 -0.000 0.000 0.263 1077 S C 1.537 176.179 174.600 0.070 0.000 1.287 1077 S CA -0.653 57.669 58.200 0.203 0.000 0.990 1077 S CB 0.192 63.609 63.200 0.362 0.000 0.950 1077 S HN 0.852 nan 8.310 nan 0.000 0.561 1078 I N -1.880 118.570 120.570 -0.201 0.000 2.700 1078 I HA -0.014 4.156 4.170 -0.000 0.000 0.261 1078 I C -0.105 175.761 176.117 -0.417 0.000 1.219 1078 I CA 0.760 61.890 61.300 -0.283 0.000 1.463 1078 I CB -0.551 37.104 38.000 -0.575 0.000 1.092 1078 I HN 0.566 nan 8.210 nan 0.000 0.452 1079 Y N 3.206 123.502 120.300 -0.007 0.000 2.826 1079 Y HA 0.608 5.158 4.550 -0.000 0.000 0.371 1079 Y C 1.481 177.401 175.900 0.032 0.000 1.252 1079 Y CA -0.131 57.956 58.100 -0.022 0.000 1.813 1079 Y CB -0.741 37.650 38.460 -0.115 0.000 1.913 1079 Y HN 0.376 nan 8.280 nan 0.000 0.447 1080 G N 0.172 109.018 108.800 0.077 0.000 2.596 1080 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.304 1080 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.304 1080 G C 0.889 175.804 174.900 0.024 0.000 1.189 1080 G CA 0.719 45.842 45.100 0.040 0.000 0.986 1080 G HN 0.463 nan 8.290 nan 0.000 0.548 1081 E N 1.014 121.241 120.200 0.044 0.000 3.381 1081 E HA 0.254 4.604 4.350 -0.000 0.000 0.509 1081 E C 1.339 178.005 176.600 0.109 0.000 0.319 1081 E CA 0.873 57.293 56.400 0.034 0.000 3.013 1081 E CB 0.004 29.719 29.700 0.025 0.000 2.197 1081 E HN 0.528 nan 8.360 nan 0.000 0.410 1082 K N -0.603 119.868 120.400 0.119 0.000 2.627 1082 K HA 0.396 4.716 4.320 -0.000 0.000 0.269 1082 K C -0.473 176.326 176.600 0.333 0.000 1.029 1082 K CA -0.250 56.147 56.287 0.183 0.000 1.026 1082 K CB 0.101 32.636 32.500 0.058 0.000 1.350 1082 K HN 0.415 nan 8.250 nan 0.000 0.506 1083 F N -2.552 117.431 119.950 0.053 0.000 2.690 1083 F HA 0.362 4.889 4.527 -0.000 0.000 0.311 1083 F C -1.415 174.376 175.800 -0.015 0.000 1.111 1083 F CA -1.467 56.545 58.000 0.020 0.000 1.003 1083 F CB 0.658 39.677 39.000 0.032 0.000 1.283 1083 F HN 0.533 nan 8.300 nan 0.000 0.442 1084 E N 0.824 121.027 120.200 0.004 0.000 2.438 1084 E HA 0.111 4.461 4.350 -0.000 0.000 0.261 1084 E C -0.989 175.461 176.600 -0.250 0.000 1.103 1084 E CA -0.070 56.261 56.400 -0.114 0.000 0.959 1084 E CB 0.202 29.887 29.700 -0.026 0.000 0.958 1084 E HN 0.529 nan 8.360 nan 0.000 0.447 1085 D N 2.044 122.306 120.400 -0.231 0.000 2.344 1085 D HA -0.033 4.607 4.640 -0.000 0.000 0.253 1085 D C 0.565 176.679 176.300 -0.310 0.000 1.255 1085 D CA 0.108 53.915 54.000 -0.322 0.000 0.894 1085 D CB 0.822 41.434 40.800 -0.314 0.000 1.067 1085 D HN 0.677 nan 8.370 nan 0.000 0.492 1086 E N 2.789 122.857 120.200 -0.220 0.000 2.065 1086 E HA -0.271 4.079 4.350 -0.000 0.000 0.201 1086 E C 0.125 176.584 176.600 -0.236 0.000 1.016 1086 E CA 1.569 57.879 56.400 -0.150 0.000 0.818 1086 E CB 0.251 29.919 29.700 -0.054 0.000 0.749 1086 E HN 0.675 nan 8.360 nan 0.000 0.453 1087 N N -3.318 115.143 118.700 -0.398 0.000 3.185 1087 N HA 0.112 4.852 4.740 -0.000 0.000 0.238 1087 N C -1.430 173.715 175.510 -0.608 0.000 1.451 1087 N CA -0.650 52.167 53.050 -0.389 0.000 0.888 1087 N CB 0.051 38.448 38.487 -0.149 0.000 1.413 1087 N HN -0.087 nan 8.380 nan 0.000 0.511 1088 F N 0.266 120.233 119.950 0.028 0.000 2.879 1088 F HA 0.532 5.059 4.527 -0.000 0.000 0.354 1088 F C 1.004 176.822 175.800 0.029 0.000 1.291 1088 F CA -0.754 57.270 58.000 0.040 0.000 1.238 1088 F CB -0.283 38.747 39.000 0.050 0.000 1.005 1088 F HN 0.468 nan 8.300 nan 0.000 0.508 1089 I N -0.538 120.083 120.570 0.084 0.000 2.163 1089 I HA -0.181 3.989 4.170 -0.000 0.000 0.240 1089 I C 0.941 177.070 176.117 0.020 0.000 1.081 1089 I CA 1.010 62.335 61.300 0.042 0.000 1.353 1089 I CB -0.141 37.855 38.000 -0.007 0.000 1.054 1089 I HN -0.033 nan 8.210 nan 0.000 0.407 1090 L N 2.110 123.330 121.223 -0.005 0.000 2.380 1090 L HA 0.155 4.495 4.340 -0.000 0.000 0.273 1090 L C -0.071 176.776 176.870 -0.039 0.000 1.138 1090 L CA -0.143 54.658 54.840 -0.065 0.000 0.832 1090 L CB 0.392 42.384 42.059 -0.111 0.000 1.124 1090 L HN 0.060 nan 8.230 nan 0.000 0.454 1091 K N 1.227 121.585 120.400 -0.070 0.000 2.238 1091 K HA 0.388 4.708 4.320 -0.000 0.000 0.239 1091 K C -0.731 175.779 176.600 -0.150 0.000 0.987 1091 K CA -0.909 55.358 56.287 -0.033 0.000 0.857 1091 K CB 0.819 33.342 32.500 0.039 0.000 1.154 1091 K HN 0.339 nan 8.250 nan 0.000 0.439 1092 H N 0.633 119.706 119.070 0.005 0.000 2.982 1092 H HA 0.090 4.646 4.556 -0.000 0.000 0.261 1092 H C 0.737 176.045 175.328 -0.033 0.000 1.603 1092 H CA -0.029 56.004 56.048 -0.026 0.000 1.398 1092 H CB -0.344 29.375 29.762 -0.071 0.000 1.693 1092 H HN 0.617 nan 8.280 nan 0.000 0.535 1093 T N -1.056 113.516 114.554 0.030 0.000 3.055 1093 T HA 0.280 4.630 4.350 -0.000 0.000 0.265 1093 T C 1.136 175.858 174.700 0.036 0.000 1.111 1093 T CA 0.373 62.489 62.100 0.028 0.000 1.118 1093 T CB 0.357 69.227 68.868 0.002 0.000 0.909 1093 T HN 0.623 nan 8.240 nan 0.000 0.501 1094 G N 0.842 109.667 108.800 0.041 0.000 2.315 1094 G HA2 0.451 4.411 3.960 -0.000 0.000 0.294 1094 G HA3 0.451 4.411 3.960 -0.000 0.000 0.294 1094 G C -3.389 171.540 174.900 0.050 0.000 1.300 1094 G CA -1.209 43.919 45.100 0.047 0.000 0.843 1094 G HN -0.026 nan 8.290 nan 0.000 0.527 1095 P HA 0.372 nan 4.420 nan 0.000 0.265 1095 P C 1.018 178.339 177.300 0.035 0.000 1.193 1095 P CA 2.053 65.185 63.100 0.054 0.000 0.765 1095 P CB 1.037 32.768 31.700 0.051 0.000 0.823 1096 G N 2.566 111.388 108.800 0.036 0.000 2.254 1096 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.225 1096 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.225 1096 G C 0.190 175.088 174.900 -0.003 0.000 1.003 1096 G CA -0.542 44.569 45.100 0.019 0.000 0.622 1096 G HN 0.466 nan 8.290 nan 0.000 0.507 1097 I N 1.754 122.317 120.570 -0.012 0.000 2.741 1097 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 1097 I C 0.497 176.519 176.117 -0.159 0.000 1.192 1097 I CA -0.082 61.177 61.300 -0.068 0.000 1.426 1097 I CB 0.776 38.742 38.000 -0.056 0.000 1.367 1097 I HN 0.241 nan 8.210 nan 0.000 0.563 1098 L N 7.445 128.497 121.223 -0.285 0.000 2.272 1098 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 1098 L C -0.064 176.596 176.870 -0.350 0.000 1.032 1098 L CA 0.483 55.049 54.840 -0.457 0.000 0.810 1098 L CB 1.364 42.900 42.059 -0.871 0.000 1.205 1098 L HN 0.637 nan 8.230 nan 0.000 0.422 1099 S N 4.905 120.392 115.700 -0.355 0.000 2.599 1099 S HA 0.701 5.171 4.470 -0.000 0.000 0.287 1099 S C -0.625 173.952 174.600 -0.039 0.000 1.105 1099 S CA -0.866 57.260 58.200 -0.123 0.000 0.899 1099 S CB 1.133 64.169 63.200 -0.274 0.000 1.100 1099 S HN 0.565 nan 8.310 nan 0.000 0.482 1100 M N 2.780 122.459 119.600 0.131 0.000 2.200 1100 M HA 0.344 4.824 4.480 -0.000 0.000 0.355 1100 M C 0.248 176.842 176.300 0.491 0.000 1.283 1100 M CA -0.330 55.065 55.300 0.158 0.000 1.124 1100 M CB 0.417 32.979 32.600 -0.063 0.000 1.625 1100 M HN 0.746 nan 8.290 nan 0.000 0.463 1101 A N 4.784 127.892 122.820 0.479 0.000 2.650 1101 A HA 0.419 4.739 4.320 -0.000 0.000 0.320 1101 A C 0.189 177.930 177.584 0.262 0.000 1.466 1101 A CA -0.758 51.571 52.037 0.486 0.000 1.099 1101 A CB -0.905 18.311 19.000 0.360 0.000 1.136 1101 A HN 0.879 nan 8.150 nan 0.000 0.532 1102 N N 0.862 119.697 118.700 0.225 0.000 2.447 1102 N HA 0.633 5.373 4.740 -0.000 0.000 0.271 1102 N C -0.269 175.265 175.510 0.041 0.000 1.226 1102 N CA -0.148 52.932 53.050 0.051 0.000 0.980 1102 N CB 1.161 39.617 38.487 -0.051 0.000 1.206 1102 N HN 0.339 nan 8.380 nan 0.000 0.558 1103 A N -0.561 122.258 122.820 -0.003 0.000 3.204 1103 A HA 0.731 5.051 4.320 -0.000 0.000 0.327 1103 A C 0.384 177.957 177.584 -0.018 0.000 0.998 1103 A CA -0.137 51.900 52.037 0.001 0.000 0.891 1103 A CB -1.110 17.890 19.000 -0.000 0.000 1.061 1103 A HN 1.376 nan 8.150 nan 0.000 0.478 1104 G N 1.080 109.860 108.800 -0.034 0.000 2.692 1104 G HA2 0.033 3.993 3.960 -0.000 0.000 0.686 1104 G HA3 0.033 3.993 3.960 -0.000 0.000 0.686 1104 G C -3.127 171.749 174.900 -0.039 0.000 1.243 1104 G CA -0.848 44.232 45.100 -0.035 0.000 0.782 1104 G HN 0.366 nan 8.290 nan 0.000 0.625 1105 P HA 0.150 nan 4.420 nan 0.000 0.267 1105 P C 0.436 177.729 177.300 -0.011 0.000 1.201 1105 P CA 0.699 63.807 63.100 0.015 0.000 0.775 1105 P CB 0.206 31.934 31.700 0.046 0.000 0.854 1106 N N -1.226 117.456 118.700 -0.030 0.000 2.725 1106 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 1106 N C -0.061 175.393 175.510 -0.094 0.000 1.103 1106 N CA 1.649 54.654 53.050 -0.074 0.000 0.707 1106 N CB -2.598 35.873 38.487 -0.028 0.000 1.043 1106 N HN 0.592 nan 8.380 nan 0.000 0.553 1107 T N -4.305 110.177 114.554 -0.120 0.000 3.415 1107 T HA 0.180 4.530 4.350 -0.000 0.000 0.282 1107 T C -0.039 174.573 174.700 -0.146 0.000 1.007 1107 T CA -0.665 61.376 62.100 -0.099 0.000 0.958 1107 T CB 0.222 69.060 68.868 -0.050 0.000 1.171 1107 T HN 0.022 nan 8.240 nan 0.000 0.500 1108 N N 1.574 120.069 118.700 -0.342 0.000 2.452 1108 N HA 0.397 5.137 4.740 -0.000 0.000 0.266 1108 N C 0.819 176.220 175.510 -0.180 0.000 1.175 1108 N CA 0.315 53.088 53.050 -0.461 0.000 0.945 1108 N CB 1.714 39.465 38.487 -1.228 0.000 1.063 1108 N HN 0.608 nan 8.380 nan 0.000 0.472 1109 G N 0.739 109.577 108.800 0.064 0.000 2.694 1109 G HA2 0.031 3.991 3.960 -0.000 0.000 0.212 1109 G HA3 0.031 3.991 3.960 -0.000 0.000 0.212 1109 G C 0.773 175.851 174.900 0.297 0.000 2.030 1109 G CA 0.125 45.346 45.100 0.201 0.000 0.731 1109 G HN 0.523 nan 8.290 nan 0.000 0.795 1110 S N -0.932 114.874 115.700 0.176 0.000 2.589 1110 S HA 0.258 4.728 4.470 -0.000 0.000 0.235 1110 S C 0.702 175.575 174.600 0.455 0.000 1.051 1110 S CA -0.122 58.258 58.200 0.300 0.000 0.978 1110 S CB 0.108 63.339 63.200 0.052 0.000 0.929 1110 S HN 0.392 nan 8.310 nan 0.000 0.523 1111 Q N 1.328 121.265 119.800 0.228 0.000 2.337 1111 Q HA 0.487 4.827 4.340 -0.000 0.000 0.270 1111 Q C -0.678 175.499 176.000 0.296 0.000 1.002 1111 Q CA 0.024 55.928 55.803 0.169 0.000 0.888 1111 Q CB 0.463 29.244 28.738 0.072 0.000 1.222 1111 Q HN 0.668 nan 8.270 nan 0.000 0.400 1112 F N 0.060 120.167 119.950 0.262 0.000 2.726 1112 F HA 0.804 5.331 4.527 -0.000 0.000 0.324 1112 F C -1.378 174.608 175.800 0.310 0.000 1.140 1112 F CA -1.776 56.387 58.000 0.271 0.000 0.964 1112 F CB 1.138 40.316 39.000 0.297 0.000 1.399 1112 F HN 0.407 nan 8.300 nan 0.000 0.491 1113 F N -0.325 119.817 119.950 0.319 0.000 2.628 1113 F HA 0.786 5.313 4.527 -0.000 0.000 0.309 1113 F C -1.992 173.974 175.800 0.275 0.000 1.108 1113 F CA -1.846 56.253 58.000 0.165 0.000 0.971 1113 F CB 1.249 40.210 39.000 -0.065 0.000 1.279 1113 F HN 0.503 nan 8.300 nan 0.000 0.441 1114 I N 2.962 123.755 120.570 0.372 0.000 2.339 1114 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 1114 I C -0.489 175.741 176.117 0.188 0.000 0.994 1114 I CA -0.703 60.731 61.300 0.224 0.000 1.191 1114 I CB 1.276 39.474 38.000 0.329 0.000 1.343 1114 I HN 0.695 nan 8.210 nan 0.000 0.458 1115 C N 3.791 123.163 119.300 0.121 0.000 2.601 1115 C HA 0.243 4.703 4.460 -0.000 0.000 0.409 1115 C C 1.622 176.672 174.990 0.099 0.000 1.293 1115 C CA -0.283 58.810 59.018 0.125 0.000 2.101 1115 C CB 0.247 28.062 27.740 0.126 0.000 2.639 1115 C HN 0.863 nan 8.230 nan 0.000 0.592 1116 T N -1.244 113.375 114.554 0.108 0.000 3.228 1116 T HA 0.590 4.940 4.350 -0.000 0.000 0.278 1116 T C -0.140 174.633 174.700 0.122 0.000 1.014 1116 T CA 0.312 62.473 62.100 0.102 0.000 0.904 1116 T CB -0.012 68.914 68.868 0.096 0.000 1.110 1116 T HN 1.207 nan 8.240 nan 0.000 0.541 1117 A N 0.832 123.734 122.820 0.137 0.000 2.544 1117 A HA 0.631 4.951 4.320 -0.000 0.000 0.291 1117 A C -1.284 176.370 177.584 0.117 0.000 1.055 1117 A CA -1.193 50.932 52.037 0.147 0.000 0.651 1117 A CB 0.738 19.868 19.000 0.216 0.000 1.296 1117 A HN 0.280 nan 8.150 nan 0.000 0.431 1118 K N 1.124 121.588 120.400 0.106 0.000 2.363 1118 K HA 0.340 4.660 4.320 -0.000 0.000 0.289 1118 K C 0.222 176.783 176.600 -0.065 0.000 1.063 1118 K CA 0.901 57.223 56.287 0.058 0.000 0.967 1118 K CB 0.100 32.654 32.500 0.090 0.000 0.987 1118 K HN 0.777 nan 8.250 nan 0.000 0.473 1119 T N 1.474 115.860 114.554 -0.279 0.000 3.327 1119 T HA 0.049 4.399 4.350 -0.000 0.000 0.244 1119 T C 0.959 175.139 174.700 -0.868 0.000 1.074 1119 T CA -0.693 60.762 62.100 -1.075 0.000 1.156 1119 T CB 0.432 68.814 68.868 -0.810 0.000 1.087 1119 T HN 0.723 nan 8.240 nan 0.000 0.575 1120 E N 1.650 121.666 120.200 -0.306 0.000 2.219 1120 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 1120 E C 1.369 177.983 176.600 0.023 0.000 0.998 1120 E CA 1.466 57.848 56.400 -0.030 0.000 0.818 1120 E CB -0.789 28.974 29.700 0.106 0.000 0.741 1120 E HN 0.962 nan 8.360 nan 0.000 0.477 1121 W N 1.080 122.393 121.300 0.021 0.000 2.468 1121 W HA 0.091 4.751 4.660 -0.000 0.000 0.262 1121 W C 1.756 178.266 176.519 -0.015 0.000 1.241 1121 W CA 0.300 57.641 57.345 -0.006 0.000 1.232 1121 W CB -0.691 28.748 29.460 -0.035 0.000 1.124 1121 W HN -0.088 nan 8.180 nan 0.000 0.597 1122 L N 0.996 122.014 121.223 -0.343 0.000 2.509 1122 L HA 0.063 4.403 4.340 -0.000 0.000 0.222 1122 L C 0.285 177.121 176.870 -0.056 0.000 1.123 1122 L CA 0.132 54.792 54.840 -0.301 0.000 0.856 1122 L CB -0.838 40.684 42.059 -0.896 0.000 0.985 1122 L HN -0.226 nan 8.230 nan 0.000 0.456 1123 D N 1.289 121.717 120.400 0.047 0.000 2.472 1123 D HA 0.241 4.881 4.640 -0.000 0.000 0.248 1123 D C 1.229 177.575 176.300 0.076 0.000 1.174 1123 D CA 1.364 55.486 54.000 0.204 0.000 0.883 1123 D CB 1.064 41.963 40.800 0.166 0.000 1.149 1123 D HN 0.298 nan 8.370 nan 0.000 0.488 1124 G N 2.748 111.563 108.800 0.025 0.000 2.258 1124 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.233 1124 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.233 1124 G C 1.232 175.572 174.900 -0.932 0.000 1.006 1124 G CA 0.301 45.208 45.100 -0.322 0.000 0.620 1124 G HN 0.463 nan 8.290 nan 0.000 0.511 1125 K N 0.427 120.556 120.400 -0.452 0.000 2.348 1125 K HA 0.321 4.641 4.320 -0.000 0.000 0.194 1125 K C 0.607 177.033 176.600 -0.289 0.000 1.052 1125 K CA 0.477 56.497 56.287 -0.445 0.000 1.004 1125 K CB 0.292 32.732 32.500 -0.099 0.000 0.873 1125 K HN 0.609 nan 8.250 nan 0.000 0.523 1126 H N 0.219 119.413 119.070 0.206 0.000 2.609 1126 H HA 0.228 4.784 4.556 -0.000 0.000 0.344 1126 H C -0.795 174.917 175.328 0.640 0.000 1.040 1126 H CA -1.178 55.172 56.048 0.503 0.000 1.216 1126 H CB 1.881 31.949 29.762 0.509 0.000 1.529 1126 H HN -0.227 nan 8.280 nan 0.000 0.519 1127 V N 2.429 122.669 119.914 0.544 0.000 2.400 1127 V HA 0.012 4.132 4.120 -0.000 0.000 0.263 1127 V C 0.869 177.093 176.094 0.217 0.000 1.026 1127 V CA -0.459 61.974 62.300 0.222 0.000 1.077 1127 V CB -0.815 30.973 31.823 -0.060 0.000 1.054 1127 V HN 0.333 nan 8.190 nan 0.000 0.477 1128 V N 7.350 127.358 119.914 0.156 0.000 2.555 1128 V HA 0.278 4.398 4.120 -0.000 0.000 0.286 1128 V C 0.649 176.908 176.094 0.274 0.000 1.044 1128 V CA 0.295 62.635 62.300 0.067 0.000 1.026 1128 V CB 0.668 32.384 31.823 -0.179 0.000 0.981 1128 V HN 1.009 nan 8.190 nan 0.000 0.480 1129 F N 2.157 122.106 119.950 -0.002 0.000 2.974 1129 F HA 0.776 5.303 4.527 0.000 0.000 0.357 1129 F C 0.317 176.117 175.800 0.001 0.000 1.114 1129 F CA -0.374 57.681 58.000 0.092 0.000 1.099 1129 F CB -0.056 38.940 39.000 -0.007 0.000 1.205 1129 F HN 0.554 nan 8.300 nan 0.000 0.535 1130 G N 0.672 109.124 108.800 -0.580 0.000 2.495 1130 G HA2 0.490 4.450 3.960 -0.000 0.000 0.294 1130 G HA3 0.490 4.450 3.960 -0.000 0.000 0.294 1130 G C -2.392 172.186 174.900 -0.536 0.000 1.397 1130 G CA -0.919 43.538 45.100 -1.072 0.000 0.790 1130 G HN 0.274 nan 8.290 nan 0.000 0.486 1131 K N 0.065 120.161 120.400 -0.508 0.000 2.542 1131 K HA 0.500 4.819 4.320 -0.000 0.000 0.259 1131 K C -0.870 175.665 176.600 -0.108 0.000 0.932 1131 K CA -0.590 55.596 56.287 -0.168 0.000 0.820 1131 K CB 2.556 35.064 32.500 0.013 0.000 1.345 1131 K HN 0.442 nan 8.250 nan 0.000 0.432 1132 V N 5.185 125.072 119.914 -0.045 0.000 2.599 1132 V HA -0.025 4.095 4.120 -0.000 0.000 0.300 1132 V C 1.255 177.254 176.094 -0.158 0.000 1.034 1132 V CA 0.633 62.843 62.300 -0.150 0.000 1.115 1132 V CB 0.817 32.567 31.823 -0.121 0.000 0.934 1132 V HN 0.822 nan 8.190 nan 0.000 0.485 1133 K N 2.837 123.106 120.400 -0.217 0.000 2.102 1133 K HA 0.202 4.522 4.320 -0.000 0.000 0.208 1133 K C 0.256 176.775 176.600 -0.134 0.000 1.027 1133 K CA 0.327 56.526 56.287 -0.147 0.000 0.958 1133 K CB 0.237 32.652 32.500 -0.141 0.000 0.819 1133 K HN 0.657 nan 8.250 nan 0.000 0.453 1134 E N -0.611 119.489 120.200 -0.167 0.000 2.299 1134 E HA 0.313 4.663 4.350 -0.000 0.000 0.265 1134 E C 0.001 176.503 176.600 -0.162 0.000 0.911 1134 E CA -0.500 55.819 56.400 -0.134 0.000 0.789 1134 E CB 1.759 31.388 29.700 -0.118 0.000 1.246 1134 E HN 0.461 nan 8.360 nan 0.000 0.427 1135 G N 1.130 109.860 108.800 -0.116 0.000 2.149 1135 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.235 1135 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.235 1135 G C 0.582 175.425 174.900 -0.095 0.000 1.018 1135 G CA 0.544 45.581 45.100 -0.105 0.000 0.728 1135 G HN 0.408 nan 8.290 nan 0.000 0.508 1136 M N 1.335 120.887 119.600 -0.080 0.000 2.419 1136 M HA 0.106 4.586 4.480 -0.000 0.000 0.264 1136 M C 2.096 178.380 176.300 -0.026 0.000 1.082 1136 M CA 2.133 57.401 55.300 -0.052 0.000 1.119 1136 M CB -0.658 31.917 32.600 -0.041 0.000 1.398 1136 M HN 0.607 nan 8.290 nan 0.000 0.453 1137 N N -0.671 118.014 118.700 -0.025 0.000 2.396 1137 N HA -0.121 4.619 4.740 -0.000 0.000 0.180 1137 N C 1.249 176.757 175.510 -0.003 0.000 1.028 1137 N CA 0.880 53.924 53.050 -0.011 0.000 0.893 1137 N CB -0.219 38.260 38.487 -0.012 0.000 0.967 1137 N HN 0.259 nan 8.380 nan 0.000 0.440 1138 I N 1.007 121.571 120.570 -0.009 0.000 2.233 1138 I HA -0.116 4.054 4.170 -0.000 0.000 0.243 1138 I C 2.245 178.365 176.117 0.005 0.000 1.093 1138 I CA 0.712 62.015 61.300 0.005 0.000 1.380 1138 I CB -1.045 36.955 38.000 -0.000 0.000 1.067 1138 I HN 0.083 nan 8.210 nan 0.000 0.413 1139 V N 0.985 120.893 119.914 -0.010 0.000 2.469 1139 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 1139 V C 2.424 178.521 176.094 0.005 0.000 1.064 1139 V CA 1.885 64.177 62.300 -0.015 0.000 1.066 1139 V CB -0.856 30.971 31.823 0.007 0.000 0.667 1139 V HN 0.473 nan 8.190 nan 0.000 0.461 1140 E N -0.203 120.003 120.200 0.011 0.000 2.427 1140 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 1140 E C 2.064 178.672 176.600 0.013 0.000 1.028 1140 E CA 0.823 57.232 56.400 0.015 0.000 0.864 1140 E CB -0.002 29.705 29.700 0.012 0.000 0.813 1140 E HN 0.627 nan 8.360 nan 0.000 0.514 1141 A N 1.063 123.899 122.820 0.026 0.000 1.924 1141 A HA -0.001 4.319 4.320 -0.000 0.000 0.211 1141 A C 2.094 179.737 177.584 0.099 0.000 1.198 1141 A CA 0.585 52.648 52.037 0.044 0.000 0.657 1141 A CB -0.336 18.705 19.000 0.068 0.000 0.852 1141 A HN 0.410 nan 8.150 nan 0.000 0.454 1142 M N -1.393 118.283 119.600 0.127 0.000 2.722 1142 M HA 0.163 4.643 4.480 -0.000 0.000 0.238 1142 M C 0.740 177.136 176.300 0.160 0.000 1.098 1142 M CA 0.989 56.427 55.300 0.230 0.000 1.062 1142 M CB -0.198 32.442 32.600 0.067 0.000 1.573 1142 M HN 0.182 nan 8.290 nan 0.000 0.531 1143 E N 1.554 121.790 120.200 0.061 0.000 2.216 1143 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 1143 E C 1.591 178.186 176.600 -0.008 0.000 0.988 1143 E CA 0.808 57.229 56.400 0.034 0.000 0.834 1143 E CB 0.089 29.803 29.700 0.024 0.000 0.772 1143 E HN 0.576 nan 8.360 nan 0.000 0.479 1144 R N -0.371 120.049 120.500 -0.135 0.000 2.276 1144 R HA 0.011 4.351 4.340 -0.000 0.000 0.203 1144 R C 0.484 176.609 176.300 -0.292 0.000 1.017 1144 R CA 0.360 56.300 56.100 -0.267 0.000 1.010 1144 R CB -0.052 29.991 30.300 -0.427 0.000 0.900 1144 R HN -0.012 nan 8.270 nan 0.000 0.469 1145 F N 0.072 120.040 119.950 0.030 0.000 2.759 1145 F HA 0.481 5.008 4.527 -0.000 0.000 0.322 1145 F C 0.516 176.345 175.800 0.049 0.000 1.199 1145 F CA -0.617 57.406 58.000 0.038 0.000 1.272 1145 F CB 0.900 39.922 39.000 0.038 0.000 1.467 1145 F HN -0.078 nan 8.300 nan 0.000 0.561 1146 G N 0.144 109.040 108.800 0.161 0.000 1.882 1146 G HA2 0.307 4.267 3.960 -0.000 0.000 0.256 1146 G HA3 0.307 4.267 3.960 -0.000 0.000 0.256 1146 G C -0.541 174.414 174.900 0.091 0.000 2.065 1146 G CA -0.790 44.389 45.100 0.132 0.000 0.882 1146 G HN 0.314 nan 8.290 nan 0.000 0.574 1147 S N 2.462 118.210 115.700 0.081 0.000 2.598 1147 S HA 0.489 4.959 4.470 -0.000 0.000 0.267 1147 S C 1.749 176.389 174.600 0.067 0.000 1.189 1147 S CA -0.599 57.639 58.200 0.062 0.000 1.010 1147 S CB 0.983 64.213 63.200 0.051 0.000 1.084 1147 S HN 0.456 nan 8.310 nan 0.000 0.541 1148 R N 2.162 122.692 120.500 0.051 0.000 2.136 1148 R HA -0.192 4.147 4.340 -0.000 0.000 0.242 1148 R C 1.991 178.323 176.300 0.054 0.000 1.131 1148 R CA 2.391 58.519 56.100 0.046 0.000 0.937 1148 R CB -1.890 28.424 30.300 0.024 0.000 0.863 1148 R HN 0.949 nan 8.270 nan 0.000 0.435 1149 N N -1.352 117.378 118.700 0.051 0.000 2.512 1149 N HA -0.017 4.723 4.740 -0.000 0.000 0.183 1149 N C 1.110 176.664 175.510 0.073 0.000 1.073 1149 N CA 1.219 54.301 53.050 0.053 0.000 0.911 1149 N CB 0.099 38.613 38.487 0.045 0.000 0.964 1149 N HN 0.366 nan 8.380 nan 0.000 0.447 1150 G N -0.296 108.555 108.800 0.085 0.000 2.213 1150 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.226 1150 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.226 1150 G C -0.081 174.877 174.900 0.096 0.000 0.992 1150 G CA 0.046 45.203 45.100 0.094 0.000 0.632 1150 G HN 0.572 nan 8.290 nan 0.000 0.511 1151 K N 2.365 122.821 120.400 0.093 0.000 2.349 1151 K HA 0.475 4.795 4.320 -0.000 0.000 0.288 1151 K C 1.048 177.713 176.600 0.108 0.000 1.058 1151 K CA 0.339 56.686 56.287 0.100 0.000 0.953 1151 K CB 0.249 32.800 32.500 0.084 0.000 0.997 1151 K HN 0.330 nan 8.250 nan 0.000 0.477 1152 T N 1.220 115.850 114.554 0.127 0.000 2.918 1152 T HA 0.057 4.407 4.350 -0.000 0.000 0.302 1152 T C 0.933 175.719 174.700 0.143 0.000 1.045 1152 T CA -0.627 61.563 62.100 0.151 0.000 1.114 1152 T CB 1.388 70.354 68.868 0.164 0.000 0.965 1152 T HN 0.524 nan 8.240 nan 0.000 0.540 1153 S N 2.035 117.847 115.700 0.186 0.000 2.470 1153 S HA 0.130 4.600 4.470 -0.000 0.000 0.225 1153 S C 0.596 175.295 174.600 0.165 0.000 1.006 1153 S CA 0.404 58.712 58.200 0.181 0.000 0.934 1153 S CB -0.149 63.186 63.200 0.224 0.000 0.778 1153 S HN 0.715 nan 8.310 nan 0.000 0.517 1154 K N 0.378 120.866 120.400 0.146 0.000 2.522 1154 K HA 0.350 4.670 4.320 -0.000 0.000 0.275 1154 K C -1.198 175.395 176.600 -0.013 0.000 1.006 1154 K CA -0.816 55.479 56.287 0.014 0.000 0.890 1154 K CB 1.618 34.035 32.500 -0.139 0.000 1.475 1154 K HN -0.181 nan 8.250 nan 0.000 0.441 1155 K N 2.489 122.868 120.400 -0.035 0.000 2.310 1155 K HA 0.163 4.483 4.320 -0.000 0.000 0.290 1155 K C -0.493 176.104 176.600 -0.006 0.000 1.077 1155 K CA -0.389 55.903 56.287 0.008 0.000 0.922 1155 K CB 0.259 32.773 32.500 0.023 0.000 1.057 1155 K HN 0.365 nan 8.250 nan 0.000 0.479 1156 I N 4.403 125.013 120.570 0.067 0.000 2.337 1156 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 1156 I C 0.276 176.532 176.117 0.231 0.000 1.046 1156 I CA -0.068 61.294 61.300 0.104 0.000 1.324 1156 I CB 0.668 38.754 38.000 0.144 0.000 1.409 1156 I HN 0.517 nan 8.210 nan 0.000 0.494 1157 T N 6.850 121.517 114.554 0.189 0.000 2.906 1157 T HA 0.564 4.914 4.350 -0.000 0.000 0.295 1157 T C 0.407 175.237 174.700 0.216 0.000 1.061 1157 T CA -0.440 61.788 62.100 0.214 0.000 1.000 1157 T CB 2.145 71.085 68.868 0.120 0.000 1.103 1157 T HN 0.264 nan 8.240 nan 0.000 0.486 1158 I N 2.901 123.581 120.570 0.184 0.000 2.213 1158 I HA 0.201 4.371 4.170 -0.000 0.000 0.295 1158 I C 1.783 177.932 176.117 0.053 0.000 1.172 1158 I CA -0.413 60.938 61.300 0.085 0.000 1.443 1158 I CB 0.081 37.964 38.000 -0.195 0.000 1.491 1158 I HN 0.865 nan 8.210 nan 0.000 0.652 1159 A N 3.713 126.587 122.820 0.090 0.000 1.929 1159 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 1159 A C 1.013 178.637 177.584 0.067 0.000 1.211 1159 A CA 1.924 54.006 52.037 0.075 0.000 0.657 1159 A CB -0.174 18.876 19.000 0.084 0.000 0.827 1159 A HN 0.638 nan 8.150 nan 0.000 0.462 1160 D N -4.251 116.204 120.400 0.092 0.000 2.643 1160 D HA 0.554 5.194 4.640 -0.000 0.000 0.283 1160 D C -1.227 175.116 176.300 0.071 0.000 1.242 1160 D CA 0.446 54.499 54.000 0.087 0.000 0.863 1160 D CB 1.909 42.809 40.800 0.166 0.000 1.382 1160 D HN 0.828 nan 8.370 nan 0.000 0.444 1161 C N -0.737 118.524 119.300 -0.066 0.000 3.224 1161 C HA 0.987 5.447 4.460 -0.000 0.000 0.348 1161 C C -0.090 174.547 174.990 -0.588 0.000 1.242 1161 C CA -0.143 58.688 59.018 -0.311 0.000 1.180 1161 C CB 0.958 28.667 27.740 -0.052 0.000 1.458 1161 C HN 0.916 nan 8.230 nan 0.000 0.485 1162 G N 0.397 108.621 108.800 -0.959 0.000 2.317 1162 G HA2 0.511 4.471 3.960 -0.000 0.000 0.293 1162 G HA3 0.511 4.471 3.960 -0.000 0.000 0.293 1162 G C -2.247 172.407 174.900 -0.410 0.000 1.287 1162 G CA -0.144 44.624 45.100 -0.554 0.000 0.850 1162 G HN 1.220 nan 8.290 nan 0.000 0.515 1163 Q N -0.890 118.859 119.800 -0.086 0.000 2.235 1163 Q HA 0.737 5.077 4.340 -0.000 0.000 0.256 1163 Q C -0.121 175.991 176.000 0.187 0.000 0.951 1163 Q CA -0.687 55.156 55.803 0.066 0.000 0.890 1163 Q CB 1.440 30.197 28.738 0.032 0.000 1.279 1163 Q HN 0.425 nan 8.270 nan 0.000 0.444 1164 L N 1.687 123.026 121.223 0.194 0.000 2.920 1164 L HA 0.479 4.819 4.340 -0.000 0.000 0.257 1164 L C 0.144 177.059 176.870 0.075 0.000 1.150 1164 L CA 0.081 55.013 54.840 0.153 0.000 0.959 1164 L CB 0.742 42.891 42.059 0.150 0.000 1.321 1164 L HN 0.755 nan 8.230 nan 0.000 0.555 1165 E N 0.000 120.237 120.200 0.062 0.000 2.725 1165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1165 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1165 E CB 0.000 29.713 29.700 0.022 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440