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 3ajx_1_A DATA FIRST_RESID 1001 DATA SEQUENCE MKLQVAIDLL STEAALELAG KVAEYVDIIE LGTPLIKAEG LSVITAVKKA DATA SEQUENCE HPDKIVFADM KTMDAGELEA DIAFKAGADL VTVLGSADDS TIAGAVKAAQ DATA SEQUENCE AHNKGVVVDL IGIEDKATRA QEVRALGAKF VEMHAGLDEQ AKPGFDLNGL DATA SEQUENCE LAAGEKARVP FSVAGGVKVA TIPAVQKAGA EVAVAGGAIY GAADPAAAAK DATA SEQUENCE ELRAAIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1001 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.237 176.300 -0.105 0.000 1.140 1001 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1001 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 1002 K N 2.182 122.505 120.400 -0.128 0.000 2.106 1002 K HA 0.734 5.053 4.320 -0.003 0.000 0.246 1002 K C -1.337 175.206 176.600 -0.095 0.000 0.987 1002 K CA -0.893 55.334 56.287 -0.100 0.000 0.904 1002 K CB 1.612 34.046 32.500 -0.110 0.000 1.071 1002 K HN 0.545 nan 8.250 nan 0.000 0.453 1003 L N 1.468 122.651 121.223 -0.066 0.000 2.341 1003 L HA 0.269 4.607 4.340 -0.003 0.000 0.278 1003 L C -1.071 175.761 176.870 -0.063 0.000 1.005 1003 L CA -0.005 54.800 54.840 -0.059 0.000 0.818 1003 L CB 1.618 43.658 42.059 -0.030 0.000 1.259 1003 L HN 0.616 nan 8.230 nan 0.000 0.418 1004 Q N 3.797 123.546 119.800 -0.086 0.000 2.340 1004 Q HA 0.568 4.907 4.340 -0.003 0.000 0.268 1004 Q C -1.852 174.088 176.000 -0.100 0.000 1.031 1004 Q CA -0.719 55.017 55.803 -0.111 0.000 0.804 1004 Q CB 2.329 30.955 28.738 -0.188 0.000 1.286 1004 Q HN 0.626 nan 8.270 nan 0.000 0.448 1005 V N 3.456 123.325 119.914 -0.076 0.000 2.383 1005 V HA 0.733 4.851 4.120 -0.003 0.000 0.275 1005 V C -0.677 175.392 176.094 -0.043 0.000 1.036 1005 V CA -0.207 62.070 62.300 -0.037 0.000 0.889 1005 V CB 0.976 32.797 31.823 -0.004 0.000 0.985 1005 V HN 0.874 nan 8.190 nan 0.000 0.459 1006 A N 8.013 130.829 122.820 -0.006 0.000 2.391 1006 A HA 0.569 4.888 4.320 -0.003 0.000 0.316 1006 A C 0.055 177.701 177.584 0.103 0.000 1.381 1006 A CA -0.429 51.614 52.037 0.010 0.000 0.998 1006 A CB -0.241 18.766 19.000 0.011 0.000 1.147 1006 A HN 0.858 nan 8.150 nan 0.000 0.545 1007 I N 2.867 123.454 120.570 0.029 0.000 2.278 1007 I HA 0.062 4.231 4.170 -0.003 0.000 0.300 1007 I C -0.356 175.683 176.117 -0.130 0.000 1.174 1007 I CA -0.096 61.184 61.300 -0.033 0.000 1.347 1007 I CB 0.227 38.214 38.000 -0.022 0.000 1.473 1007 I HN 0.471 nan 8.210 nan 0.000 0.595 1008 D N 6.934 127.161 120.400 -0.289 0.000 3.134 1008 D HA 0.298 4.937 4.640 -0.003 0.000 0.248 1008 D C 0.340 176.384 176.300 -0.426 0.000 1.273 1008 D CA 0.194 54.026 54.000 -0.280 0.000 0.904 1008 D CB 0.383 41.099 40.800 -0.140 0.000 1.089 1008 D HN 0.384 nan 8.370 nan 0.000 0.478 1009 L N -0.733 120.295 121.223 -0.325 0.000 2.492 1009 L HA 0.461 4.799 4.340 -0.003 0.000 0.263 1009 L C 1.425 178.216 176.870 -0.132 0.000 1.062 1009 L CA -0.890 53.798 54.840 -0.254 0.000 0.817 1009 L CB 1.091 43.025 42.059 -0.208 0.000 1.441 1009 L HN -0.098 nan 8.230 nan 0.000 0.493 1010 L N -0.301 120.867 121.223 -0.091 0.000 2.858 1010 L HA 0.213 4.551 4.340 -0.003 0.000 0.251 1010 L C 0.071 176.918 176.870 -0.037 0.000 1.149 1010 L CA 0.071 54.877 54.840 -0.056 0.000 0.955 1010 L CB 0.544 42.576 42.059 -0.045 0.000 1.289 1010 L HN 0.644 nan 8.230 nan 0.000 0.542 1011 S N -3.098 112.580 115.700 -0.036 0.000 2.546 1011 S HA 0.336 4.804 4.470 -0.003 0.000 0.274 1011 S C 0.493 175.084 174.600 -0.015 0.000 1.121 1011 S CA -0.453 57.735 58.200 -0.021 0.000 0.887 1011 S CB 1.880 65.071 63.200 -0.015 0.000 1.094 1011 S HN -0.040 nan 8.310 nan 0.000 0.474 1012 T N 2.014 116.564 114.554 -0.006 0.000 2.788 1012 T HA -0.070 4.279 4.350 -0.003 0.000 0.268 1012 T C 1.331 176.036 174.700 0.008 0.000 1.044 1012 T CA 2.111 64.212 62.100 0.002 0.000 1.139 1012 T CB -0.468 68.403 68.868 0.004 0.000 0.867 1012 T HN 0.746 nan 8.240 nan 0.000 0.454 1013 E N 1.625 121.827 120.200 0.005 0.000 2.058 1013 E HA -0.026 4.322 4.350 -0.003 0.000 0.194 1013 E C 2.415 179.022 176.600 0.011 0.000 0.997 1013 E CA 1.311 57.716 56.400 0.009 0.000 0.801 1013 E CB -0.694 29.009 29.700 0.005 0.000 0.746 1013 E HN 0.499 nan 8.360 nan 0.000 0.450 1014 A N 0.881 123.702 122.820 0.002 0.000 1.902 1014 A HA -0.069 4.249 4.320 -0.003 0.000 0.217 1014 A C 2.362 179.949 177.584 0.004 0.000 1.181 1014 A CA 1.977 54.014 52.037 0.000 0.000 0.623 1014 A CB -0.861 18.129 19.000 -0.017 0.000 0.818 1014 A HN 0.279 nan 8.150 nan 0.000 0.443 1015 A N -0.266 122.553 122.820 -0.001 0.000 1.902 1015 A HA -0.031 4.287 4.320 -0.003 0.000 0.217 1015 A C 2.180 179.785 177.584 0.036 0.000 1.181 1015 A CA 1.480 53.521 52.037 0.006 0.000 0.623 1015 A CB -0.593 18.409 19.000 0.004 0.000 0.818 1015 A HN 0.466 nan 8.150 nan 0.000 0.443 1016 L N -0.900 120.352 121.223 0.047 0.000 2.046 1016 L HA -0.198 4.141 4.340 -0.003 0.000 0.208 1016 L C 2.686 179.606 176.870 0.085 0.000 1.077 1016 L CA 1.838 56.726 54.840 0.080 0.000 0.747 1016 L CB -0.468 41.626 42.059 0.058 0.000 0.896 1016 L HN 0.631 nan 8.230 nan 0.000 0.432 1017 E N 0.407 120.640 120.200 0.055 0.000 2.077 1017 E HA -0.275 4.073 4.350 -0.003 0.000 0.193 1017 E C 2.218 178.853 176.600 0.058 0.000 0.989 1017 E CA 1.183 57.615 56.400 0.053 0.000 0.800 1017 E CB -0.010 29.713 29.700 0.038 0.000 0.746 1017 E HN 0.270 nan 8.360 nan 0.000 0.452 1018 L N 0.883 122.136 121.223 0.050 0.000 2.027 1018 L HA -0.043 4.296 4.340 -0.003 0.000 0.206 1018 L C 2.310 179.203 176.870 0.038 0.000 1.074 1018 L CA 2.203 57.073 54.840 0.050 0.000 0.745 1018 L CB -0.822 41.266 42.059 0.049 0.000 0.898 1018 L HN 0.190 nan 8.230 nan 0.000 0.433 1019 A N -0.514 122.320 122.820 0.024 0.000 1.940 1019 A HA -0.114 4.205 4.320 -0.003 0.000 0.219 1019 A C 2.323 179.881 177.584 -0.044 0.000 1.176 1019 A CA 1.599 53.597 52.037 -0.066 0.000 0.631 1019 A CB -1.591 17.362 19.000 -0.077 0.000 0.814 1019 A HN 0.548 nan 8.150 nan 0.000 0.446 1020 G N -0.451 108.422 108.800 0.121 0.000 2.432 1020 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.219 1020 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.219 1020 G C 1.641 176.595 174.900 0.091 0.000 1.135 1020 G CA 1.029 46.229 45.100 0.167 0.000 0.767 1020 G HN 0.607 nan 8.290 nan 0.000 0.550 1021 K N -0.130 120.314 120.400 0.073 0.000 2.243 1021 K HA 0.095 4.413 4.320 -0.003 0.000 0.201 1021 K C 2.221 178.895 176.600 0.124 0.000 1.051 1021 K CA 1.140 57.479 56.287 0.087 0.000 0.970 1021 K CB 0.254 32.803 32.500 0.083 0.000 0.755 1021 K HN 0.398 nan 8.250 nan 0.000 0.465 1022 V N -3.704 116.263 119.914 0.089 0.000 3.605 1022 V HA 0.334 4.452 4.120 -0.003 0.000 0.284 1022 V C 1.925 178.042 176.094 0.038 0.000 1.386 1022 V CA 0.477 62.867 62.300 0.152 0.000 1.053 1022 V CB 0.337 32.228 31.823 0.113 0.000 0.857 1022 V HN 0.062 nan 8.190 nan 0.000 0.436 1023 A N 2.651 125.418 122.820 -0.089 0.000 1.903 1023 A HA -0.299 4.019 4.320 -0.003 0.000 0.219 1023 A C 2.147 179.642 177.584 -0.148 0.000 1.191 1023 A CA 2.589 54.522 52.037 -0.174 0.000 0.638 1023 A CB -0.740 18.095 19.000 -0.274 0.000 0.823 1023 A HN 0.887 nan 8.150 nan 0.000 0.451 1024 E N -1.668 118.382 120.200 -0.249 0.000 2.333 1024 E HA -0.205 4.144 4.350 -0.003 0.000 0.198 1024 E C 1.227 177.567 176.600 -0.435 0.000 1.007 1024 E CA 1.420 57.588 56.400 -0.386 0.000 0.845 1024 E CB -0.443 28.917 29.700 -0.568 0.000 0.766 1024 E HN 0.854 nan 8.360 nan 0.000 0.507 1025 Y N 0.933 121.220 120.300 -0.022 0.000 2.458 1025 Y HA 0.190 4.739 4.550 -0.003 0.000 0.256 1025 Y C 0.928 176.808 175.900 -0.034 0.000 1.159 1025 Y CA -0.543 57.542 58.100 -0.025 0.000 1.261 1025 Y CB 1.067 39.513 38.460 -0.024 0.000 1.119 1025 Y HN -0.011 nan 8.280 nan 0.000 0.524 1026 V N -3.840 116.107 119.914 0.056 0.000 2.960 1026 V HA 0.437 4.555 4.120 -0.003 0.000 0.315 1026 V C -0.061 176.027 176.094 -0.011 0.000 1.087 1026 V CA -0.806 61.504 62.300 0.017 0.000 0.982 1026 V CB 2.319 34.141 31.823 -0.001 0.000 1.039 1026 V HN -0.016 nan 8.190 nan 0.000 0.437 1027 D N 1.295 121.686 120.400 -0.014 0.000 2.324 1027 D HA 0.301 4.940 4.640 -0.003 0.000 0.212 1027 D C 0.364 176.666 176.300 0.003 0.000 0.984 1027 D CA 1.194 55.188 54.000 -0.010 0.000 0.885 1027 D CB 1.021 41.809 40.800 -0.019 0.000 0.996 1027 D HN 0.524 nan 8.370 nan 0.000 0.505 1028 I N 1.439 122.005 120.570 -0.006 0.000 2.498 1028 I HA 0.313 4.482 4.170 -0.003 0.000 0.290 1028 I C -0.613 175.496 176.117 -0.013 0.000 1.032 1028 I CA -0.669 60.642 61.300 0.018 0.000 1.073 1028 I CB 2.855 40.871 38.000 0.026 0.000 1.251 1028 I HN -0.321 nan 8.210 nan 0.000 0.426 1029 I N 5.440 126.021 120.570 0.018 0.000 2.354 1029 I HA 0.267 4.435 4.170 -0.003 0.000 0.286 1029 I C 0.031 176.180 176.117 0.053 0.000 1.007 1029 I CA -0.349 60.949 61.300 -0.003 0.000 1.167 1029 I CB 1.360 39.343 38.000 -0.030 0.000 1.320 1029 I HN 0.610 nan 8.210 nan 0.000 0.458 1030 E N 7.256 127.458 120.200 0.002 0.000 2.197 1030 E HA 0.335 4.684 4.350 -0.003 0.000 0.281 1030 E C -1.346 175.305 176.600 0.084 0.000 0.995 1030 E CA -0.765 55.672 56.400 0.061 0.000 0.808 1030 E CB 1.228 30.820 29.700 -0.180 0.000 1.093 1030 E HN 0.387 nan 8.360 nan 0.000 0.394 1031 L N 4.412 125.722 121.223 0.144 0.000 2.262 1031 L HA 0.361 4.699 4.340 -0.003 0.000 0.288 1031 L C 0.957 177.882 176.870 0.092 0.000 1.035 1031 L CA -0.116 54.773 54.840 0.081 0.000 0.820 1031 L CB 0.319 42.418 42.059 0.067 0.000 1.204 1031 L HN 0.688 nan 8.230 nan 0.000 0.424 1032 G N 2.379 111.208 108.800 0.048 0.000 2.664 1032 G HA2 0.209 4.167 3.960 -0.003 0.000 0.242 1032 G HA3 0.209 4.167 3.960 -0.003 0.000 0.242 1032 G C 0.920 175.846 174.900 0.043 0.000 1.225 1032 G CA -0.151 44.980 45.100 0.051 0.000 0.849 1032 G HN 0.711 nan 8.290 nan 0.000 0.581 1033 T N 2.217 116.805 114.554 0.056 0.000 2.684 1033 T HA -0.092 4.257 4.350 -0.003 0.000 0.267 1033 T C 0.036 174.742 174.700 0.010 0.000 1.036 1033 T CA 1.822 63.943 62.100 0.035 0.000 1.148 1033 T CB -0.638 68.258 68.868 0.047 0.000 0.863 1033 T HN 0.513 nan 8.240 nan 0.000 0.436 1034 P HA -0.003 nan 4.420 nan 0.000 0.218 1034 P C 1.732 179.019 177.300 -0.021 0.000 1.149 1034 P CA 0.747 63.839 63.100 -0.013 0.000 0.817 1034 P CB -0.120 31.567 31.700 -0.022 0.000 0.785 1035 L N -0.177 121.031 121.223 -0.025 0.000 2.056 1035 L HA -0.071 4.267 4.340 -0.003 0.000 0.207 1035 L C 2.524 179.385 176.870 -0.015 0.000 1.078 1035 L CA 1.598 56.421 54.840 -0.027 0.000 0.749 1035 L CB -1.243 40.798 42.059 -0.031 0.000 0.901 1035 L HN -0.198 nan 8.230 nan 0.000 0.433 1036 I N -0.675 119.890 120.570 -0.009 0.000 2.252 1036 I HA -0.287 3.882 4.170 -0.003 0.000 0.245 1036 I C 2.298 178.406 176.117 -0.015 0.000 1.102 1036 I CA 1.260 62.553 61.300 -0.011 0.000 1.385 1036 I CB -0.334 37.658 38.000 -0.013 0.000 1.064 1036 I HN 0.233 nan 8.210 nan 0.000 0.414 1037 K N 0.795 121.187 120.400 -0.014 0.000 2.211 1037 K HA -0.062 4.257 4.320 -0.003 0.000 0.203 1037 K C 2.168 178.760 176.600 -0.014 0.000 1.050 1037 K CA 1.204 57.482 56.287 -0.014 0.000 0.945 1037 K CB -0.110 32.383 32.500 -0.012 0.000 0.732 1037 K HN 0.307 nan 8.250 nan 0.000 0.451 1038 A N 1.419 124.230 122.820 -0.015 0.000 1.874 1038 A HA -0.096 4.222 4.320 -0.003 0.000 0.214 1038 A C 1.769 179.345 177.584 -0.013 0.000 1.189 1038 A CA 1.127 53.155 52.037 -0.015 0.000 0.615 1038 A CB 0.026 19.015 19.000 -0.020 0.000 0.830 1038 A HN 0.103 nan 8.150 nan 0.000 0.443 1039 E N -1.219 118.973 120.200 -0.013 0.000 2.431 1039 E HA 0.325 4.673 4.350 -0.003 0.000 0.200 1039 E C 1.024 177.618 176.600 -0.010 0.000 0.995 1039 E CA 0.655 57.049 56.400 -0.010 0.000 0.915 1039 E CB 0.366 30.061 29.700 -0.009 0.000 0.930 1039 E HN 0.693 nan 8.360 nan 0.000 0.496 1040 G N 1.267 110.060 108.800 -0.013 0.000 2.728 1040 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.294 1040 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.294 1040 G C 0.564 175.455 174.900 -0.015 0.000 1.342 1040 G CA -0.208 44.883 45.100 -0.015 0.000 0.866 1040 G HN 0.140 nan 8.290 nan 0.000 0.534 1041 L N 1.003 122.214 121.223 -0.019 0.000 2.261 1041 L HA -0.106 4.232 4.340 -0.003 0.000 0.216 1041 L C 3.205 180.068 176.870 -0.011 0.000 1.114 1041 L CA 2.152 56.979 54.840 -0.021 0.000 0.777 1041 L CB -0.646 41.396 42.059 -0.027 0.000 0.910 1041 L HN 0.873 nan 8.230 nan 0.000 0.440 1042 S N -0.881 114.815 115.700 -0.007 0.000 2.419 1042 S HA -0.178 4.291 4.470 -0.003 0.000 0.235 1042 S C 1.930 176.532 174.600 0.004 0.000 1.019 1042 S CA 1.185 59.384 58.200 -0.002 0.000 0.982 1042 S CB -0.735 62.464 63.200 -0.002 0.000 0.789 1042 S HN 0.292 nan 8.310 nan 0.000 0.490 1043 V N 1.585 121.501 119.914 0.003 0.000 2.515 1043 V HA -0.023 4.096 4.120 -0.003 0.000 0.250 1043 V C 2.069 178.175 176.094 0.021 0.000 1.058 1043 V CA 1.477 63.784 62.300 0.011 0.000 1.064 1043 V CB -0.517 31.310 31.823 0.007 0.000 0.675 1043 V HN 0.612 nan 8.190 nan 0.000 0.461 1044 I N -0.038 120.542 120.570 0.016 0.000 2.202 1044 I HA -0.206 3.962 4.170 -0.003 0.000 0.242 1044 I C 2.503 178.639 176.117 0.030 0.000 1.091 1044 I CA 2.058 63.373 61.300 0.025 0.000 1.368 1044 I CB -0.765 37.240 38.000 0.008 0.000 1.058 1044 I HN 0.296 nan 8.210 nan 0.000 0.410 1045 T N 0.849 115.414 114.554 0.018 0.000 2.746 1045 T HA -0.152 4.196 4.350 -0.003 0.000 0.267 1045 T C 2.062 176.775 174.700 0.021 0.000 1.039 1045 T CA 1.433 63.543 62.100 0.017 0.000 1.142 1045 T CB -0.342 68.530 68.868 0.008 0.000 0.866 1045 T HN 0.470 nan 8.240 nan 0.000 0.444 1046 A N 0.976 123.809 122.820 0.021 0.000 1.902 1046 A HA -0.033 4.286 4.320 -0.003 0.000 0.217 1046 A C 2.592 180.200 177.584 0.040 0.000 1.181 1046 A CA 1.321 53.371 52.037 0.021 0.000 0.623 1046 A CB -0.970 18.041 19.000 0.019 0.000 0.818 1046 A HN 0.357 nan 8.150 nan 0.000 0.443 1047 V N 0.135 120.089 119.914 0.067 0.000 2.358 1047 V HA -0.201 3.917 4.120 -0.003 0.000 0.246 1047 V C 2.553 178.733 176.094 0.144 0.000 1.047 1047 V CA 2.344 64.722 62.300 0.130 0.000 1.035 1047 V CB -0.575 31.318 31.823 0.118 0.000 0.658 1047 V HN 0.600 nan 8.190 nan 0.000 0.452 1048 K N 1.049 121.504 120.400 0.091 0.000 2.097 1048 K HA -0.170 4.149 4.320 -0.003 0.000 0.205 1048 K C 2.131 178.760 176.600 0.047 0.000 1.050 1048 K CA 1.603 57.939 56.287 0.082 0.000 0.938 1048 K CB -0.369 32.168 32.500 0.060 0.000 0.718 1048 K HN 0.390 nan 8.250 nan 0.000 0.442 1049 K N -0.530 119.882 120.400 0.020 0.000 2.097 1049 K HA -0.056 4.262 4.320 -0.003 0.000 0.205 1049 K C 1.739 178.300 176.600 -0.064 0.000 1.050 1049 K CA 1.300 57.579 56.287 -0.013 0.000 0.938 1049 K CB -0.189 32.303 32.500 -0.014 0.000 0.718 1049 K HN 0.195 nan 8.250 nan 0.000 0.442 1050 A N 0.152 122.908 122.820 -0.107 0.000 2.067 1050 A HA -0.053 4.266 4.320 -0.003 0.000 0.217 1050 A C 0.280 177.475 177.584 -0.649 0.000 1.156 1050 A CA 0.719 52.559 52.037 -0.329 0.000 0.683 1050 A CB -0.061 18.743 19.000 -0.326 0.000 0.808 1050 A HN 0.388 nan 8.150 nan 0.000 0.455 1051 H N -1.137 117.938 119.070 0.009 0.000 2.597 1051 H HA 0.155 4.710 4.556 -0.003 0.000 0.225 1051 H C -2.162 173.174 175.328 0.013 0.000 1.422 1051 H CA -1.094 54.959 56.048 0.008 0.000 1.335 1051 H CB 0.465 30.233 29.762 0.011 0.000 1.783 1051 H HN 0.333 nan 8.280 nan 0.000 0.513 1052 P HA -0.136 nan 4.420 nan 0.000 0.219 1052 P C 0.495 177.825 177.300 0.051 0.000 1.146 1052 P CA 1.160 64.286 63.100 0.044 0.000 0.808 1052 P CB 0.545 32.253 31.700 0.013 0.000 0.779 1053 D N -0.858 119.575 120.400 0.055 0.000 2.388 1053 D HA 0.101 4.739 4.640 -0.003 0.000 0.221 1053 D C 0.541 176.874 176.300 0.053 0.000 1.133 1053 D CA 0.303 54.330 54.000 0.045 0.000 0.831 1053 D CB 0.366 41.184 40.800 0.031 0.000 0.962 1053 D HN 0.169 nan 8.370 nan 0.000 0.502 1054 K N 0.624 121.069 120.400 0.076 0.000 2.156 1054 K HA 0.445 4.764 4.320 -0.003 0.000 0.250 1054 K C 0.288 176.933 176.600 0.075 0.000 0.955 1054 K CA -0.787 55.539 56.287 0.065 0.000 0.855 1054 K CB 2.294 34.831 32.500 0.062 0.000 1.101 1054 K HN -0.058 nan 8.250 nan 0.000 0.434 1055 I N 2.248 122.863 120.570 0.075 0.000 2.452 1055 I HA 0.035 4.203 4.170 -0.003 0.000 0.287 1055 I C -0.026 176.171 176.117 0.133 0.000 1.079 1055 I CA -0.521 60.844 61.300 0.108 0.000 1.387 1055 I CB 0.737 38.812 38.000 0.125 0.000 1.404 1055 I HN -0.020 nan 8.210 nan 0.000 0.522 1056 V N 7.954 127.955 119.914 0.144 0.000 2.383 1056 V HA 0.226 4.344 4.120 -0.003 0.000 0.275 1056 V C -0.353 175.875 176.094 0.223 0.000 1.036 1056 V CA -0.475 61.920 62.300 0.160 0.000 0.889 1056 V CB 1.254 33.149 31.823 0.120 0.000 0.985 1056 V HN 0.433 nan 8.190 nan 0.000 0.459 1057 F N 4.818 124.801 119.950 0.056 0.000 2.388 1057 F HA 0.717 5.242 4.527 -0.003 0.000 0.358 1057 F C 0.424 176.234 175.800 0.017 0.000 1.122 1057 F CA -0.614 57.417 58.000 0.051 0.000 1.056 1057 F CB 0.892 39.930 39.000 0.064 0.000 1.155 1057 F HN 0.526 nan 8.300 nan 0.000 0.461 1058 A N 4.878 127.661 122.820 -0.061 0.000 2.260 1058 A HA 0.229 4.547 4.320 -0.003 0.000 0.312 1058 A C -0.434 177.061 177.584 -0.149 0.000 1.321 1058 A CA -0.589 51.414 52.037 -0.055 0.000 0.928 1058 A CB 0.098 19.023 19.000 -0.124 0.000 1.158 1058 A HN 0.678 nan 8.150 nan 0.000 0.542 1059 D N 3.939 124.380 120.400 0.069 0.000 2.688 1059 D HA 0.111 4.750 4.640 -0.003 0.000 0.228 1059 D C 1.135 177.437 176.300 0.003 0.000 1.116 1059 D CA -0.070 53.986 54.000 0.093 0.000 1.023 1059 D CB 0.109 41.064 40.800 0.258 0.000 1.100 1059 D HN 0.448 nan 8.370 nan 0.000 0.487 1060 M N 0.604 120.151 119.600 -0.088 0.000 2.229 1060 M HA -0.086 4.392 4.480 -0.003 0.000 0.264 1060 M C 0.957 177.226 176.300 -0.050 0.000 1.063 1060 M CA 0.684 55.934 55.300 -0.084 0.000 1.114 1060 M CB -0.513 32.000 32.600 -0.145 0.000 1.387 1060 M HN 0.235 nan 8.290 nan 0.000 0.420 1061 K N 1.283 121.658 120.400 -0.042 0.000 3.148 1061 K HA -0.119 4.200 4.320 -0.003 0.000 0.267 1061 K C -0.545 176.037 176.600 -0.030 0.000 0.996 1061 K CA 0.261 56.541 56.287 -0.012 0.000 0.737 1061 K CB -1.946 30.567 32.500 0.022 0.000 1.308 1061 K HN 0.356 nan 8.250 nan 0.000 0.470 1062 T N 0.874 115.394 114.554 -0.057 0.000 2.908 1062 T HA 0.025 4.373 4.350 -0.003 0.000 0.301 1062 T C 1.182 175.861 174.700 -0.036 0.000 1.019 1062 T CA 0.293 62.360 62.100 -0.055 0.000 1.152 1062 T CB 0.647 69.468 68.868 -0.077 0.000 0.966 1062 T HN 0.295 nan 8.240 nan 0.000 0.540 1063 M N 1.922 121.505 119.600 -0.028 0.000 2.393 1063 M HA 0.354 4.833 4.480 -0.003 0.000 0.270 1063 M C -0.326 175.964 176.300 -0.018 0.000 1.127 1063 M CA 0.400 55.688 55.300 -0.019 0.000 1.104 1063 M CB 0.572 33.163 32.600 -0.015 0.000 1.523 1063 M HN 0.591 nan 8.290 nan 0.000 0.546 1064 D N -0.937 119.450 120.400 -0.021 0.000 2.623 1064 D HA 0.606 5.244 4.640 -0.003 0.000 0.241 1064 D C -1.052 175.236 176.300 -0.021 0.000 1.241 1064 D CA 0.535 54.524 54.000 -0.018 0.000 0.788 1064 D CB 1.646 42.438 40.800 -0.014 0.000 1.413 1064 D HN 0.272 nan 8.370 nan 0.000 0.429 1065 A N 0.994 123.804 122.820 -0.016 0.000 2.578 1065 A HA -0.013 4.306 4.320 -0.003 0.000 0.298 1065 A C 1.461 179.032 177.584 -0.022 0.000 1.472 1065 A CA 1.661 53.689 52.037 -0.016 0.000 0.734 1065 A CB -2.101 16.889 19.000 -0.017 0.000 1.091 1065 A HN 0.917 nan 8.150 nan 0.000 0.426 1066 G N -0.548 108.240 108.800 -0.019 0.000 2.446 1066 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.217 1066 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.217 1066 G C 1.196 176.085 174.900 -0.019 0.000 1.168 1066 G CA 1.377 46.462 45.100 -0.026 0.000 0.771 1066 G HN 0.913 nan 8.290 nan 0.000 0.551 1067 E N -0.386 119.816 120.200 0.003 0.000 2.077 1067 E HA -0.112 4.237 4.350 -0.003 0.000 0.193 1067 E C 2.414 179.027 176.600 0.022 0.000 0.989 1067 E CA 0.859 57.274 56.400 0.026 0.000 0.800 1067 E CB -0.181 29.538 29.700 0.031 0.000 0.746 1067 E HN 0.309 nan 8.360 nan 0.000 0.452 1068 L N 1.579 122.804 121.223 0.003 0.000 1.994 1068 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 1068 L C 1.975 178.826 176.870 -0.032 0.000 1.071 1068 L CA 1.929 56.767 54.840 -0.003 0.000 0.745 1068 L CB -0.424 41.631 42.059 -0.007 0.000 0.892 1068 L HN 0.117 nan 8.230 nan 0.000 0.431 1069 E N -0.468 119.697 120.200 -0.058 0.000 2.110 1069 E HA -0.215 4.134 4.350 -0.003 0.000 0.193 1069 E C 2.102 178.594 176.600 -0.180 0.000 0.988 1069 E CA 1.109 57.448 56.400 -0.101 0.000 0.804 1069 E CB -0.258 29.383 29.700 -0.098 0.000 0.745 1069 E HN 0.669 nan 8.360 nan 0.000 0.458 1070 A N 1.509 124.212 122.820 -0.194 0.000 1.873 1070 A HA -0.233 4.085 4.320 -0.003 0.000 0.215 1070 A C 1.872 179.246 177.584 -0.350 0.000 1.186 1070 A CA 1.859 53.656 52.037 -0.401 0.000 0.616 1070 A CB -0.529 18.347 19.000 -0.207 0.000 0.823 1070 A HN 0.157 nan 8.150 nan 0.000 0.442 1071 D N 0.230 120.623 120.400 -0.013 0.000 2.104 1071 D HA -0.178 4.461 4.640 -0.003 0.000 0.194 1071 D C 1.902 178.212 176.300 0.017 0.000 0.994 1071 D CA 1.902 55.987 54.000 0.141 0.000 0.830 1071 D CB -0.286 40.615 40.800 0.169 0.000 0.959 1071 D HN 0.603 nan 8.370 nan 0.000 0.452 1072 I N -2.072 118.473 120.570 -0.041 0.000 2.394 1072 I HA -0.081 4.087 4.170 -0.003 0.000 0.251 1072 I C 2.173 178.236 176.117 -0.091 0.000 1.136 1072 I CA 1.274 62.544 61.300 -0.050 0.000 1.425 1072 I CB -0.446 37.528 38.000 -0.044 0.000 1.079 1072 I HN -0.039 nan 8.210 nan 0.000 0.425 1073 A N 1.447 124.158 122.820 -0.181 0.000 1.897 1073 A HA -0.029 4.290 4.320 -0.003 0.000 0.215 1073 A C 2.143 179.634 177.584 -0.156 0.000 1.181 1073 A CA 1.231 53.139 52.037 -0.214 0.000 0.620 1073 A CB -1.158 17.632 19.000 -0.350 0.000 0.821 1073 A HN 0.511 nan 8.150 nan 0.000 0.443 1074 F N 0.211 120.073 119.950 -0.146 0.000 2.134 1074 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 1074 F C 2.404 178.043 175.800 -0.268 0.000 1.097 1074 F CA 1.377 59.241 58.000 -0.227 0.000 1.264 1074 F CB -0.073 38.716 39.000 -0.353 0.000 1.001 1074 F HN 0.114 nan 8.300 nan 0.000 0.479 1075 K N 0.167 120.524 120.400 -0.073 0.000 2.209 1075 K HA -0.089 4.230 4.320 -0.003 0.000 0.204 1075 K C 1.944 178.525 176.600 -0.032 0.000 1.048 1075 K CA 0.930 57.168 56.287 -0.083 0.000 0.940 1075 K CB -0.257 32.217 32.500 -0.043 0.000 0.729 1075 K HN 0.192 nan 8.250 nan 0.000 0.451 1076 A N 0.164 122.969 122.820 -0.024 0.000 2.208 1076 A HA 0.153 4.471 4.320 -0.003 0.000 0.209 1076 A C 1.398 178.984 177.584 0.003 0.000 1.161 1076 A CA 1.046 53.075 52.037 -0.013 0.000 0.782 1076 A CB -0.088 18.898 19.000 -0.024 0.000 0.816 1076 A HN 0.420 nan 8.150 nan 0.000 0.477 1077 G N -2.522 106.286 108.800 0.015 0.000 2.205 1077 G HA2 0.198 4.157 3.960 -0.003 0.000 0.180 1077 G HA3 0.198 4.157 3.960 -0.003 0.000 0.180 1077 G C 0.385 175.324 174.900 0.065 0.000 1.004 1077 G CA -0.001 45.120 45.100 0.034 0.000 0.670 1077 G HN 1.405 nan 8.290 nan 0.000 0.496 1078 A N 0.355 123.224 122.820 0.082 0.000 2.407 1078 A HA 0.572 4.890 4.320 -0.003 0.000 0.248 1078 A C 0.994 178.717 177.584 0.232 0.000 1.082 1078 A CA 0.843 52.950 52.037 0.118 0.000 0.785 1078 A CB 0.351 19.364 19.000 0.023 0.000 1.020 1078 A HN 0.169 nan 8.150 nan 0.000 0.489 1079 D N 0.484 120.998 120.400 0.191 0.000 2.380 1079 D HA 0.204 4.842 4.640 -0.003 0.000 0.212 1079 D C -0.041 176.404 176.300 0.242 0.000 1.021 1079 D CA 0.913 55.015 54.000 0.170 0.000 0.884 1079 D CB 0.293 41.168 40.800 0.126 0.000 1.001 1079 D HN 0.448 nan 8.370 nan 0.000 0.506 1080 L N 0.791 122.140 121.223 0.210 0.000 2.422 1080 L HA 0.450 4.788 4.340 -0.003 0.000 0.264 1080 L C -0.749 175.990 176.870 -0.219 0.000 0.984 1080 L CA -1.075 53.814 54.840 0.082 0.000 0.819 1080 L CB 2.931 45.001 42.059 0.019 0.000 1.330 1080 L HN -0.261 nan 8.230 nan 0.000 0.410 1081 V N -1.621 118.092 119.914 -0.335 0.000 2.925 1081 V HA 0.815 4.933 4.120 -0.003 0.000 0.311 1081 V C -0.207 175.588 176.094 -0.499 0.000 1.104 1081 V CA -0.544 61.442 62.300 -0.523 0.000 0.954 1081 V CB 1.822 33.253 31.823 -0.654 0.000 1.022 1081 V HN 0.815 nan 8.190 nan 0.000 0.427 1082 T N 0.695 114.972 114.554 -0.463 0.000 2.867 1082 T HA 0.833 5.182 4.350 -0.003 0.000 0.282 1082 T C -0.464 174.132 174.700 -0.173 0.000 1.000 1082 T CA -0.675 61.249 62.100 -0.293 0.000 1.042 1082 T CB 1.541 70.308 68.868 -0.168 0.000 0.973 1082 T HN 1.014 nan 8.240 nan 0.000 0.465 1083 V N 3.348 123.193 119.914 -0.115 0.000 2.656 1083 V HA 0.401 4.520 4.120 -0.003 0.000 0.307 1083 V C 0.055 176.130 176.094 -0.032 0.000 1.051 1083 V CA -1.169 61.088 62.300 -0.072 0.000 0.893 1083 V CB 1.908 33.692 31.823 -0.066 0.000 0.999 1083 V HN 0.896 nan 8.190 nan 0.000 0.426 1084 L N 2.824 124.038 121.223 -0.015 0.000 2.416 1084 L HA 0.283 4.621 4.340 -0.003 0.000 0.272 1084 L C 1.777 178.651 176.870 0.006 0.000 1.161 1084 L CA 0.432 55.276 54.840 0.006 0.000 0.845 1084 L CB 0.675 42.736 42.059 0.004 0.000 1.119 1084 L HN 0.904 nan 8.230 nan 0.000 0.464 1085 G N 0.591 109.402 108.800 0.019 0.000 2.509 1085 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.218 1085 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.218 1085 G C 1.450 176.357 174.900 0.012 0.000 1.124 1085 G CA 0.804 45.915 45.100 0.018 0.000 0.776 1085 G HN 0.735 nan 8.290 nan 0.000 0.547 1086 S N 0.032 115.737 115.700 0.009 0.000 2.522 1086 S HA 0.509 4.978 4.470 -0.003 0.000 0.227 1086 S C 1.363 175.963 174.600 0.001 0.000 0.986 1086 S CA 0.390 58.593 58.200 0.004 0.000 0.929 1086 S CB 0.022 63.223 63.200 0.002 0.000 0.769 1086 S HN 0.558 nan 8.310 nan 0.000 0.529 1087 A N 1.709 124.529 122.820 -0.001 0.000 2.366 1087 A HA 0.399 4.717 4.320 -0.003 0.000 0.249 1087 A C 0.123 177.706 177.584 -0.002 0.000 1.084 1087 A CA -0.342 51.693 52.037 -0.004 0.000 0.794 1087 A CB -0.255 18.739 19.000 -0.009 0.000 1.034 1087 A HN 0.433 nan 8.150 nan 0.000 0.491 1088 D N -0.429 119.969 120.400 -0.003 0.000 2.400 1088 D HA 0.102 4.740 4.640 -0.003 0.000 0.238 1088 D C 0.431 176.731 176.300 -0.000 0.000 1.157 1088 D CA 0.198 54.198 54.000 -0.001 0.000 0.889 1088 D CB 0.582 41.381 40.800 -0.002 0.000 1.199 1088 D HN 0.453 nan 8.370 nan 0.000 0.436 1089 D N 0.452 120.853 120.400 0.002 0.000 2.149 1089 D HA -0.174 4.465 4.640 -0.003 0.000 0.198 1089 D C 2.028 178.330 176.300 0.003 0.000 0.990 1089 D CA 1.431 55.434 54.000 0.003 0.000 0.839 1089 D CB -0.376 40.427 40.800 0.005 0.000 0.948 1089 D HN 0.445 nan 8.370 nan 0.000 0.460 1090 S N -0.743 114.958 115.700 0.002 0.000 2.419 1090 S HA -0.126 4.342 4.470 -0.003 0.000 0.233 1090 S C 1.982 176.582 174.600 0.001 0.000 1.016 1090 S CA 1.354 59.555 58.200 0.002 0.000 0.974 1090 S CB -0.556 62.645 63.200 0.002 0.000 0.786 1090 S HN 0.119 nan 8.310 nan 0.000 0.492 1091 T N 2.601 117.154 114.554 -0.002 0.000 2.812 1091 T HA 0.200 4.548 4.350 -0.003 0.000 0.264 1091 T C 1.715 176.412 174.700 -0.006 0.000 1.042 1091 T CA 1.314 63.410 62.100 -0.006 0.000 1.140 1091 T CB -0.396 68.466 68.868 -0.010 0.000 0.870 1091 T HN 0.399 nan 8.240 nan 0.000 0.445 1092 I N 1.381 121.948 120.570 -0.004 0.000 2.252 1092 I HA -0.141 4.027 4.170 -0.003 0.000 0.245 1092 I C 2.911 179.032 176.117 0.005 0.000 1.102 1092 I CA 0.959 62.256 61.300 -0.004 0.000 1.385 1092 I CB -0.457 37.542 38.000 -0.002 0.000 1.064 1092 I HN 0.181 nan 8.210 nan 0.000 0.414 1093 A N 0.997 123.821 122.820 0.008 0.000 1.933 1093 A HA -0.142 4.177 4.320 -0.003 0.000 0.218 1093 A C 2.431 180.026 177.584 0.017 0.000 1.175 1093 A CA 1.952 53.997 52.037 0.012 0.000 0.628 1093 A CB -1.386 17.620 19.000 0.009 0.000 0.814 1093 A HN 0.464 nan 8.150 nan 0.000 0.444 1094 G N -0.640 108.169 108.800 0.014 0.000 2.402 1094 G HA2 0.033 3.991 3.960 -0.003 0.000 0.216 1094 G HA3 0.033 3.991 3.960 -0.003 0.000 0.216 1094 G C 1.736 176.658 174.900 0.037 0.000 1.162 1094 G CA 1.366 46.478 45.100 0.020 0.000 0.777 1094 G HN 0.785 nan 8.290 nan 0.000 0.539 1095 A N 0.156 122.993 122.820 0.029 0.000 1.902 1095 A HA 0.089 4.408 4.320 -0.003 0.000 0.217 1095 A C 2.581 180.230 177.584 0.108 0.000 1.181 1095 A CA 1.737 53.803 52.037 0.049 0.000 0.623 1095 A CB -0.626 18.371 19.000 -0.004 0.000 0.818 1095 A HN 0.246 nan 8.150 nan 0.000 0.443 1096 V N 0.149 120.103 119.914 0.067 0.000 2.407 1096 V HA -0.263 3.855 4.120 -0.003 0.000 0.248 1096 V C 2.518 178.649 176.094 0.061 0.000 1.055 1096 V CA 2.368 64.708 62.300 0.066 0.000 1.049 1096 V CB -0.607 31.237 31.823 0.035 0.000 0.662 1096 V HN 0.669 nan 8.190 nan 0.000 0.455 1097 K N 0.104 120.534 120.400 0.050 0.000 2.057 1097 K HA -0.159 4.159 4.320 -0.003 0.000 0.207 1097 K C 2.185 178.810 176.600 0.042 0.000 1.049 1097 K CA 1.494 57.800 56.287 0.030 0.000 0.931 1097 K CB -0.292 32.221 32.500 0.022 0.000 0.714 1097 K HN 0.444 nan 8.250 nan 0.000 0.440 1098 A N 0.866 123.755 122.820 0.114 0.000 1.930 1098 A HA -0.058 4.261 4.320 -0.003 0.000 0.217 1098 A C 2.279 179.989 177.584 0.211 0.000 1.175 1098 A CA 1.673 53.833 52.037 0.205 0.000 0.627 1098 A CB -0.687 18.517 19.000 0.340 0.000 0.815 1098 A HN 0.452 nan 8.150 nan 0.000 0.443 1099 A N -1.061 121.889 122.820 0.216 0.000 1.902 1099 A HA -0.187 4.132 4.320 -0.003 0.000 0.217 1099 A C 2.134 179.635 177.584 -0.137 0.000 1.181 1099 A CA 1.633 53.627 52.037 -0.072 0.000 0.623 1099 A CB -0.471 18.579 19.000 0.083 0.000 0.818 1099 A HN 0.486 nan 8.150 nan 0.000 0.443 1100 Q N -0.572 119.194 119.800 -0.057 0.000 2.084 1100 Q HA -0.127 4.211 4.340 -0.003 0.000 0.202 1100 Q C 2.417 178.348 176.000 -0.115 0.000 0.978 1100 Q CA 1.596 57.357 55.803 -0.070 0.000 0.844 1100 Q CB -0.682 28.033 28.738 -0.039 0.000 0.898 1100 Q HN 0.663 nan 8.270 nan 0.000 0.426 1101 A N 0.553 123.278 122.820 -0.159 0.000 2.019 1101 A HA -0.168 4.151 4.320 -0.003 0.000 0.219 1101 A C 1.424 178.770 177.584 -0.397 0.000 1.164 1101 A CA 1.254 53.125 52.037 -0.277 0.000 0.644 1101 A CB -0.406 18.385 19.000 -0.348 0.000 0.805 1101 A HN 0.354 nan 8.150 nan 0.000 0.449 1102 H N -0.925 118.045 119.070 -0.166 0.000 2.594 1102 H HA 0.122 4.676 4.556 -0.003 0.000 0.279 1102 H C -0.105 175.087 175.328 -0.227 0.000 1.042 1102 H CA 0.159 56.080 56.048 -0.212 0.000 1.177 1102 H CB 0.171 29.730 29.762 -0.339 0.000 1.524 1102 H HN 0.463 nan 8.280 nan 0.000 0.537 1103 N N 1.508 120.138 118.700 -0.116 0.000 2.740 1103 N HA -0.180 4.558 4.740 -0.003 0.000 0.248 1103 N C -0.024 175.403 175.510 -0.138 0.000 1.062 1103 N CA 0.910 53.901 53.050 -0.098 0.000 0.704 1103 N CB -0.649 37.803 38.487 -0.057 0.000 0.968 1103 N HN 0.509 nan 8.380 nan 0.000 0.547 1104 K N -0.583 119.661 120.400 -0.261 0.000 2.082 1104 K HA 0.823 5.142 4.320 -0.003 0.000 0.242 1104 K C 0.557 177.034 176.600 -0.204 0.000 1.070 1104 K CA -0.470 55.622 56.287 -0.325 0.000 0.892 1104 K CB 1.273 33.310 32.500 -0.772 0.000 1.417 1104 K HN 0.113 nan 8.250 nan 0.000 0.541 1105 G N -0.127 108.631 108.800 -0.071 0.000 2.690 1105 G HA2 0.523 4.482 3.960 -0.003 0.000 0.293 1105 G HA3 0.523 4.482 3.960 -0.003 0.000 0.293 1105 G C -1.701 173.296 174.900 0.162 0.000 1.399 1105 G CA -0.426 44.712 45.100 0.064 0.000 0.890 1105 G HN 0.216 nan 8.290 nan 0.000 0.485 1106 V N 0.390 120.339 119.914 0.058 0.000 2.483 1106 V HA 0.578 4.696 4.120 -0.003 0.000 0.295 1106 V C -0.243 175.721 176.094 -0.217 0.000 1.035 1106 V CA -0.637 61.640 62.300 -0.039 0.000 0.896 1106 V CB 1.655 33.477 31.823 -0.000 0.000 0.986 1106 V HN 0.543 nan 8.190 nan 0.000 0.447 1107 V N 5.350 125.058 119.914 -0.343 0.000 2.448 1107 V HA 0.399 4.518 4.120 -0.003 0.000 0.295 1107 V C -0.169 175.787 176.094 -0.230 0.000 1.025 1107 V CA -0.629 61.382 62.300 -0.482 0.000 0.859 1107 V CB 1.989 33.422 31.823 -0.649 0.000 0.988 1107 V HN 0.601 nan 8.190 nan 0.000 0.431 1108 V N 3.994 123.830 119.914 -0.129 0.000 2.385 1108 V HA 0.256 4.375 4.120 -0.003 0.000 0.269 1108 V C 0.125 176.239 176.094 0.033 0.000 1.043 1108 V CA -0.389 61.890 62.300 -0.035 0.000 0.906 1108 V CB 1.472 33.291 31.823 -0.005 0.000 0.995 1108 V HN 0.861 nan 8.190 nan 0.000 0.467 1109 D N 4.744 125.178 120.400 0.058 0.000 2.336 1109 D HA 0.195 4.834 4.640 -0.003 0.000 0.249 1109 D C 0.627 176.998 176.300 0.118 0.000 1.213 1109 D CA -0.089 53.994 54.000 0.139 0.000 0.870 1109 D CB 1.329 42.234 40.800 0.175 0.000 1.076 1109 D HN 0.471 nan 8.370 nan 0.000 0.483 1110 L N 5.046 126.351 121.223 0.136 0.000 2.645 1110 L HA 0.223 4.562 4.340 -0.003 0.000 0.234 1110 L C 1.422 178.340 176.870 0.080 0.000 1.165 1110 L CA -0.360 54.537 54.840 0.095 0.000 0.944 1110 L CB -0.330 41.783 42.059 0.091 0.000 1.149 1110 L HN 0.407 nan 8.230 nan 0.000 0.446 1111 I N 0.841 121.459 120.570 0.080 0.000 2.845 1111 I HA -0.023 4.145 4.170 -0.003 0.000 0.296 1111 I C 1.480 177.583 176.117 -0.023 0.000 1.216 1111 I CA 1.252 62.537 61.300 -0.024 0.000 1.438 1111 I CB 0.529 38.432 38.000 -0.162 0.000 1.342 1111 I HN 0.470 nan 8.210 nan 0.000 0.577 1112 G N 6.766 115.548 108.800 -0.030 0.000 2.212 1112 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.266 1112 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.266 1112 G C 0.294 175.196 174.900 0.002 0.000 0.978 1112 G CA 0.087 45.178 45.100 -0.016 0.000 0.632 1112 G HN 0.512 nan 8.290 nan 0.000 0.537 1113 I N 1.376 121.954 120.570 0.013 0.000 2.416 1113 I HA 0.197 4.365 4.170 -0.003 0.000 0.288 1113 I C 1.451 177.578 176.117 0.017 0.000 1.051 1113 I CA -0.192 61.118 61.300 0.016 0.000 1.375 1113 I CB 1.415 39.428 38.000 0.023 0.000 1.407 1113 I HN 0.097 nan 8.210 nan 0.000 0.516 1114 E N 4.403 124.610 120.200 0.012 0.000 2.112 1114 E HA -0.132 4.216 4.350 -0.003 0.000 0.190 1114 E C 0.222 176.827 176.600 0.008 0.000 0.979 1114 E CA 0.961 57.368 56.400 0.011 0.000 0.814 1114 E CB 0.290 29.994 29.700 0.008 0.000 0.762 1114 E HN 0.661 nan 8.360 nan 0.000 0.460 1115 D N 0.049 120.453 120.400 0.006 0.000 2.772 1115 D HA 0.093 4.731 4.640 -0.003 0.000 0.273 1115 D C 0.607 176.908 176.300 0.002 0.000 1.233 1115 D CA -0.286 53.715 54.000 0.002 0.000 0.984 1115 D CB 0.473 41.274 40.800 0.001 0.000 1.000 1115 D HN -0.047 nan 8.370 nan 0.000 0.514 1116 K N 0.481 120.882 120.400 0.002 0.000 2.032 1116 K HA -0.164 4.155 4.320 -0.003 0.000 0.209 1116 K C 1.971 178.564 176.600 -0.012 0.000 1.048 1116 K CA 1.697 57.985 56.287 0.003 0.000 0.927 1116 K CB -0.057 32.445 32.500 0.004 0.000 0.712 1116 K HN 0.355 nan 8.250 nan 0.000 0.441 1117 A N 0.963 123.765 122.820 -0.030 0.000 1.902 1117 A HA -0.156 4.163 4.320 -0.003 0.000 0.217 1117 A C 2.293 179.867 177.584 -0.016 0.000 1.181 1117 A CA 2.050 54.063 52.037 -0.040 0.000 0.623 1117 A CB -0.950 18.020 19.000 -0.051 0.000 0.818 1117 A HN 0.258 nan 8.150 nan 0.000 0.443 1118 T N -0.744 113.804 114.554 -0.009 0.000 2.708 1118 T HA -0.134 4.214 4.350 -0.003 0.000 0.266 1118 T C 2.163 176.866 174.700 0.006 0.000 1.037 1118 T CA 1.755 63.855 62.100 -0.001 0.000 1.146 1118 T CB -0.227 68.640 68.868 -0.001 0.000 0.865 1118 T HN 0.446 nan 8.240 nan 0.000 0.435 1119 R N 1.679 122.184 120.500 0.008 0.000 2.120 1119 R HA 0.122 4.461 4.340 -0.003 0.000 0.234 1119 R C 2.314 178.627 176.300 0.021 0.000 1.123 1119 R CA 1.574 57.682 56.100 0.014 0.000 0.975 1119 R CB -1.036 29.273 30.300 0.016 0.000 0.866 1119 R HN 0.355 nan 8.270 nan 0.000 0.446 1120 A N 0.338 123.171 122.820 0.022 0.000 1.883 1120 A HA -0.203 4.116 4.320 -0.003 0.000 0.217 1120 A C 2.030 179.636 177.584 0.038 0.000 1.186 1120 A CA 1.528 53.587 52.037 0.036 0.000 0.624 1120 A CB -0.534 18.483 19.000 0.028 0.000 0.822 1120 A HN 0.368 nan 8.150 nan 0.000 0.444 1121 Q N -0.370 119.446 119.800 0.026 0.000 2.084 1121 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 1121 Q C 1.950 177.965 176.000 0.026 0.000 0.978 1121 Q CA 1.798 57.617 55.803 0.027 0.000 0.844 1121 Q CB -0.334 28.415 28.738 0.018 0.000 0.898 1121 Q HN 0.829 nan 8.270 nan 0.000 0.426 1122 E N 0.039 120.251 120.200 0.021 0.000 2.051 1122 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 1122 E C 2.070 178.683 176.600 0.021 0.000 0.991 1122 E CA 1.629 58.040 56.400 0.018 0.000 0.799 1122 E CB -0.062 29.647 29.700 0.014 0.000 0.748 1122 E HN 0.320 nan 8.360 nan 0.000 0.449 1123 V N -0.048 119.880 119.914 0.025 0.000 2.871 1123 V HA -0.057 4.062 4.120 -0.003 0.000 0.256 1123 V C 2.203 178.316 176.094 0.031 0.000 1.082 1123 V CA 1.449 63.763 62.300 0.024 0.000 1.105 1123 V CB -0.308 31.529 31.823 0.023 0.000 0.713 1123 V HN 0.030 nan 8.190 nan 0.000 0.473 1124 R N 2.220 122.745 120.500 0.041 0.000 2.096 1124 R HA 0.086 4.425 4.340 -0.003 0.000 0.235 1124 R C 2.119 178.443 176.300 0.040 0.000 1.127 1124 R CA 2.074 58.205 56.100 0.051 0.000 0.968 1124 R CB -1.252 29.086 30.300 0.062 0.000 0.861 1124 R HN 0.522 nan 8.270 nan 0.000 0.440 1125 A N 0.354 123.193 122.820 0.032 0.000 2.019 1125 A HA -0.015 4.304 4.320 -0.003 0.000 0.219 1125 A C 2.047 179.645 177.584 0.022 0.000 1.164 1125 A CA 1.233 53.285 52.037 0.026 0.000 0.644 1125 A CB -0.452 18.561 19.000 0.021 0.000 0.805 1125 A HN 0.377 nan 8.150 nan 0.000 0.449 1126 L N -1.788 119.448 121.223 0.021 0.000 2.554 1126 L HA 0.190 4.529 4.340 -0.003 0.000 0.226 1126 L C 1.645 178.527 176.870 0.020 0.000 1.137 1126 L CA 0.643 55.493 54.840 0.018 0.000 0.863 1126 L CB -0.032 42.036 42.059 0.015 0.000 0.985 1126 L HN 0.574 nan 8.230 nan 0.000 0.451 1127 G N -0.527 108.288 108.800 0.025 0.000 2.175 1127 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.182 1127 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.182 1127 G C 0.357 175.275 174.900 0.030 0.000 1.003 1127 G CA -0.236 44.881 45.100 0.027 0.000 0.666 1127 G HN 0.393 nan 8.290 nan 0.000 0.506 1128 A N 0.506 123.342 122.820 0.026 0.000 2.498 1128 A HA 0.583 4.902 4.320 -0.003 0.000 0.239 1128 A C 1.589 179.200 177.584 0.044 0.000 1.068 1128 A CA 1.024 53.068 52.037 0.012 0.000 0.766 1128 A CB 0.467 19.469 19.000 0.003 0.000 1.003 1128 A HN 0.156 nan 8.150 nan 0.000 0.497 1129 K N 0.834 121.250 120.400 0.028 0.000 2.001 1129 K HA 0.032 4.350 4.320 -0.003 0.000 0.208 1129 K C 0.216 176.996 176.600 0.300 0.000 1.048 1129 K CA 1.550 57.925 56.287 0.146 0.000 0.932 1129 K CB -0.490 32.115 32.500 0.176 0.000 0.715 1129 K HN 0.807 nan 8.250 nan 0.000 0.437 1130 F N -1.957 118.049 119.950 0.094 0.000 2.745 1130 F HA 0.501 5.027 4.527 -0.002 0.000 0.316 1130 F C -0.706 175.175 175.800 0.134 0.000 1.155 1130 F CA -2.027 56.042 58.000 0.117 0.000 0.937 1130 F CB 0.880 39.949 39.000 0.115 0.000 1.361 1130 F HN -0.236 nan 8.300 nan 0.000 0.472 1131 V N -1.392 118.750 119.914 0.381 0.000 2.815 1131 V HA 0.686 4.805 4.120 -0.003 0.000 0.314 1131 V C -0.985 175.337 176.094 0.380 0.000 1.064 1131 V CA -0.758 61.690 62.300 0.247 0.000 0.952 1131 V CB 1.736 33.673 31.823 0.190 0.000 1.020 1131 V HN 1.040 nan 8.190 nan 0.000 0.439 1132 E N 3.266 123.635 120.200 0.281 0.000 2.113 1132 E HA 0.393 4.741 4.350 -0.003 0.000 0.273 1132 E C -0.753 176.011 176.600 0.274 0.000 0.924 1132 E CA -0.874 55.712 56.400 0.310 0.000 0.764 1132 E CB 1.290 31.147 29.700 0.262 0.000 1.104 1132 E HN 0.714 nan 8.360 nan 0.000 0.406 1133 M N 4.554 124.330 119.600 0.292 0.000 2.557 1133 M HA 0.127 4.605 4.480 -0.003 0.000 0.328 1133 M C -0.601 175.866 176.300 0.277 0.000 1.423 1133 M CA 0.233 55.670 55.300 0.229 0.000 1.418 1133 M CB -0.664 32.048 32.600 0.187 0.000 1.381 1133 M HN 0.497 nan 8.290 nan 0.000 0.467 1134 H N 1.320 120.471 119.070 0.136 0.000 2.466 1134 H HA 0.694 5.249 4.556 -0.002 0.000 0.338 1134 H C -1.137 174.254 175.328 0.105 0.000 1.091 1134 H CA -0.671 55.450 56.048 0.121 0.000 1.207 1134 H CB 1.326 31.154 29.762 0.109 0.000 1.466 1134 H HN 0.705 nan 8.280 nan 0.000 0.493 1135 A N 4.150 127.134 122.820 0.273 0.000 2.310 1135 A HA 0.474 4.792 4.320 -0.003 0.000 0.304 1135 A C 0.441 177.929 177.584 -0.161 0.000 1.231 1135 A CA -0.167 51.884 52.037 0.024 0.000 0.799 1135 A CB 0.810 19.917 19.000 0.178 0.000 1.162 1135 A HN 0.856 nan 8.150 nan 0.000 0.486 1136 G N 0.455 109.038 108.800 -0.361 0.000 2.683 1136 G HA2 0.369 4.327 3.960 -0.003 0.000 0.260 1136 G HA3 0.369 4.327 3.960 -0.003 0.000 0.260 1136 G C 0.920 175.712 174.900 -0.180 0.000 1.238 1136 G CA -0.569 44.358 45.100 -0.288 0.000 0.934 1136 G HN 0.707 nan 8.290 nan 0.000 0.534 1137 L N -0.435 120.732 121.223 -0.093 0.000 2.083 1137 L HA -0.080 4.258 4.340 -0.003 0.000 0.209 1137 L C 2.381 179.179 176.870 -0.119 0.000 1.083 1137 L CA 1.140 55.928 54.840 -0.087 0.000 0.752 1137 L CB -0.289 41.761 42.059 -0.016 0.000 0.899 1137 L HN 0.440 nan 8.230 nan 0.000 0.433 1138 D N -0.153 120.185 120.400 -0.103 0.000 2.144 1138 D HA -0.211 4.427 4.640 -0.003 0.000 0.200 1138 D C 2.028 178.257 176.300 -0.118 0.000 0.978 1138 D CA 1.186 55.133 54.000 -0.088 0.000 0.833 1138 D CB 0.068 40.830 40.800 -0.063 0.000 0.961 1138 D HN 0.422 nan 8.370 nan 0.000 0.470 1139 E N 0.740 120.841 120.200 -0.165 0.000 2.106 1139 E HA -0.173 4.175 4.350 -0.003 0.000 0.192 1139 E C 1.905 178.291 176.600 -0.357 0.000 0.984 1139 E CA 0.724 57.016 56.400 -0.180 0.000 0.806 1139 E CB 0.123 29.729 29.700 -0.157 0.000 0.750 1139 E HN 0.258 nan 8.360 nan 0.000 0.458 1140 Q N -0.228 119.215 119.800 -0.595 0.000 2.170 1140 Q HA -0.115 4.224 4.340 -0.003 0.000 0.203 1140 Q C 2.061 177.874 176.000 -0.311 0.000 0.976 1140 Q CA 1.192 56.469 55.803 -0.877 0.000 0.858 1140 Q CB -0.066 28.289 28.738 -0.639 0.000 0.907 1140 Q HN 0.333 nan 8.270 nan 0.000 0.433 1141 A N 1.065 123.780 122.820 -0.175 0.000 2.119 1141 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 1141 A C 0.555 178.129 177.584 -0.015 0.000 1.153 1141 A CA 0.381 52.378 52.037 -0.066 0.000 0.692 1141 A CB -0.030 18.939 19.000 -0.053 0.000 0.799 1141 A HN 0.100 nan 8.150 nan 0.000 0.458 1142 K N 1.633 122.029 120.400 -0.007 0.000 2.412 1142 K HA 0.196 4.514 4.320 -0.003 0.000 0.281 1142 K C -2.449 174.201 176.600 0.083 0.000 1.027 1142 K CA -1.532 54.779 56.287 0.040 0.000 0.989 1142 K CB 0.277 32.809 32.500 0.054 0.000 0.935 1142 K HN 0.236 nan 8.250 nan 0.000 0.475 1143 P HA -0.071 nan 4.420 nan 0.000 0.265 1143 P C 0.507 177.854 177.300 0.079 0.000 1.193 1143 P CA 0.456 63.594 63.100 0.063 0.000 0.765 1143 P CB 0.712 32.435 31.700 0.039 0.000 0.823 1144 G N 2.175 111.023 108.800 0.080 0.000 2.157 1144 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.248 1144 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.248 1144 G C -0.086 174.857 174.900 0.072 0.000 0.979 1144 G CA -0.185 44.949 45.100 0.057 0.000 0.650 1144 G HN 0.592 nan 8.290 nan 0.000 0.529 1145 F N 2.146 122.099 119.950 0.004 0.000 2.608 1145 F HA 0.482 5.009 4.527 -0.001 0.000 0.380 1145 F C 0.162 175.967 175.800 0.008 0.000 1.083 1145 F CA -0.204 57.800 58.000 0.006 0.000 1.266 1145 F CB 0.775 39.780 39.000 0.008 0.000 1.076 1145 F HN 0.098 nan 8.300 nan 0.000 0.574 1146 D N 5.583 125.413 120.400 -0.951 0.000 2.629 1146 D HA 0.156 4.794 4.640 -0.003 0.000 0.250 1146 D C 0.302 176.022 176.300 -0.966 0.000 1.126 1146 D CA -0.545 53.010 54.000 -0.742 0.000 0.852 1146 D CB 1.604 42.202 40.800 -0.335 0.000 1.335 1146 D HN 0.591 nan 8.370 nan 0.000 0.518 1147 L N 4.310 125.144 121.223 -0.648 0.000 2.291 1147 L HA 0.068 4.406 4.340 -0.003 0.000 0.214 1147 L C 1.303 178.079 176.870 -0.157 0.000 1.120 1147 L CA 1.270 55.919 54.840 -0.318 0.000 0.799 1147 L CB -0.414 41.596 42.059 -0.081 0.000 0.925 1147 L HN 0.398 nan 8.230 nan 0.000 0.446 1148 N N 0.065 118.668 118.700 -0.161 0.000 2.364 1148 N HA -0.099 4.639 4.740 -0.003 0.000 0.183 1148 N C 1.740 177.204 175.510 -0.078 0.000 1.022 1148 N CA 1.141 54.138 53.050 -0.088 0.000 0.883 1148 N CB -0.401 38.038 38.487 -0.080 0.000 0.965 1148 N HN 0.534 nan 8.380 nan 0.000 0.438 1149 G N 1.223 109.957 108.800 -0.110 0.000 2.408 1149 G HA2 -0.130 3.829 3.960 -0.003 0.000 0.217 1149 G HA3 -0.130 3.829 3.960 -0.003 0.000 0.217 1149 G C 1.676 176.555 174.900 -0.035 0.000 1.150 1149 G CA 0.213 45.272 45.100 -0.069 0.000 0.776 1149 G HN 0.218 nan 8.290 nan 0.000 0.542 1150 L N -0.042 121.175 121.223 -0.009 0.000 2.109 1150 L HA 0.069 4.408 4.340 -0.003 0.000 0.207 1150 L C 2.846 179.715 176.870 -0.002 0.000 1.086 1150 L CA 0.408 55.269 54.840 0.033 0.000 0.760 1150 L CB -0.367 41.764 42.059 0.119 0.000 0.910 1150 L HN 0.172 nan 8.230 nan 0.000 0.437 1151 L N -0.331 120.902 121.223 0.016 0.000 2.056 1151 L HA -0.155 4.184 4.340 -0.003 0.000 0.207 1151 L C 2.906 179.746 176.870 -0.050 0.000 1.078 1151 L CA 1.079 55.938 54.840 0.032 0.000 0.749 1151 L CB -0.829 41.264 42.059 0.056 0.000 0.901 1151 L HN 0.228 nan 8.230 nan 0.000 0.433 1152 A N 0.292 123.081 122.820 -0.053 0.000 1.902 1152 A HA -0.138 4.181 4.320 -0.003 0.000 0.217 1152 A C 2.554 180.073 177.584 -0.107 0.000 1.181 1152 A CA 1.713 53.711 52.037 -0.064 0.000 0.623 1152 A CB -0.620 18.351 19.000 -0.048 0.000 0.818 1152 A HN 0.391 nan 8.150 nan 0.000 0.443 1153 A N -0.487 122.261 122.820 -0.121 0.000 1.898 1153 A HA 0.152 4.471 4.320 -0.003 0.000 0.216 1153 A C 2.403 179.811 177.584 -0.293 0.000 1.181 1153 A CA 1.854 53.802 52.037 -0.148 0.000 0.620 1153 A CB -1.350 17.591 19.000 -0.098 0.000 0.819 1153 A HN 0.706 nan 8.150 nan 0.000 0.442 1154 G N -0.310 108.180 108.800 -0.516 0.000 2.418 1154 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.217 1154 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.217 1154 G C 1.413 175.816 174.900 -0.829 0.000 1.158 1154 G CA 1.038 45.370 45.100 -1.279 0.000 0.771 1154 G HN 0.657 nan 8.290 nan 0.000 0.545 1155 E N 0.034 120.009 120.200 -0.374 0.000 2.077 1155 E HA -0.099 4.250 4.350 -0.003 0.000 0.193 1155 E C 2.337 178.882 176.600 -0.090 0.000 0.989 1155 E CA 1.079 57.412 56.400 -0.112 0.000 0.800 1155 E CB -0.087 29.594 29.700 -0.032 0.000 0.746 1155 E HN 0.439 nan 8.360 nan 0.000 0.452 1156 K N 0.667 121.001 120.400 -0.110 0.000 2.155 1156 K HA -0.050 4.268 4.320 -0.003 0.000 0.203 1156 K C 2.093 178.654 176.600 -0.065 0.000 1.052 1156 K CA 0.847 57.093 56.287 -0.068 0.000 0.948 1156 K CB -0.017 32.447 32.500 -0.061 0.000 0.728 1156 K HN 0.083 nan 8.250 nan 0.000 0.448 1157 A N 1.340 124.094 122.820 -0.110 0.000 1.940 1157 A HA -0.138 4.181 4.320 -0.003 0.000 0.219 1157 A C 0.650 178.224 177.584 -0.016 0.000 1.176 1157 A CA 1.534 53.527 52.037 -0.073 0.000 0.631 1157 A CB -0.384 18.545 19.000 -0.120 0.000 0.814 1157 A HN 0.528 nan 8.150 nan 0.000 0.446 1158 R N -2.305 118.195 120.500 -0.000 0.000 3.336 1158 R HA -0.131 4.208 4.340 -0.003 0.000 0.260 1158 R C -1.240 175.110 176.300 0.083 0.000 1.032 1158 R CA 0.575 56.706 56.100 0.052 0.000 0.693 1158 R CB -2.310 28.011 30.300 0.034 0.000 1.134 1158 R HN 0.289 nan 8.270 nan 0.000 0.433 1159 V N -0.093 119.896 119.914 0.126 0.000 2.760 1159 V HA 0.341 4.459 4.120 -0.003 0.000 0.309 1159 V C -2.112 174.153 176.094 0.284 0.000 1.077 1159 V CA -2.022 60.377 62.300 0.164 0.000 0.910 1159 V CB 2.430 34.334 31.823 0.135 0.000 1.008 1159 V HN -0.056 nan 8.190 nan 0.000 0.424 1160 P HA 0.191 nan 4.420 nan 0.000 0.262 1160 P C -1.074 176.452 177.300 0.377 0.000 1.182 1160 P CA 0.453 63.694 63.100 0.235 0.000 0.761 1160 P CB -0.017 31.783 31.700 0.167 0.000 0.795 1161 F N -0.122 119.878 119.950 0.085 0.000 2.643 1161 F HA 0.774 5.299 4.527 -0.003 0.000 0.314 1161 F C -0.729 175.106 175.800 0.058 0.000 1.096 1161 F CA -1.274 56.813 58.000 0.145 0.000 0.953 1161 F CB 1.003 40.076 39.000 0.121 0.000 1.345 1161 F HN 0.274 nan 8.300 nan 0.000 0.468 1162 S N 0.709 116.553 115.700 0.240 0.000 2.648 1162 S HA 0.904 5.373 4.470 -0.003 0.000 0.305 1162 S C -1.494 173.244 174.600 0.229 0.000 1.094 1162 S CA -0.753 57.483 58.200 0.061 0.000 0.983 1162 S CB 1.789 65.083 63.200 0.156 0.000 1.101 1162 S HN 0.809 nan 8.310 nan 0.000 0.514 1163 V N 0.895 120.880 119.914 0.118 0.000 2.487 1163 V HA 0.828 4.946 4.120 -0.003 0.000 0.298 1163 V C -0.239 175.904 176.094 0.080 0.000 1.028 1163 V CA -0.485 61.917 62.300 0.170 0.000 0.860 1163 V CB 1.159 33.090 31.823 0.180 0.000 0.991 1163 V HN 1.261 nan 8.190 nan 0.000 0.427 1164 A N 3.214 126.092 122.820 0.096 0.000 2.357 1164 A HA 0.863 5.182 4.320 -0.003 0.000 0.295 1164 A C 0.184 177.891 177.584 0.204 0.000 1.121 1164 A CA 0.016 52.069 52.037 0.027 0.000 0.742 1164 A CB 1.510 20.335 19.000 -0.291 0.000 1.181 1164 A HN 1.467 nan 8.150 nan 0.000 0.454 1165 G N 0.980 109.887 108.800 0.178 0.000 4.357 1165 G HA2 0.527 4.485 3.960 -0.003 0.000 0.234 1165 G HA3 0.527 4.485 3.960 -0.003 0.000 0.234 1165 G C 0.715 175.737 174.900 0.204 0.000 3.600 1165 G CA 0.762 46.003 45.100 0.236 0.000 0.615 1165 G HN 2.315 nan 8.290 nan 0.000 0.209 1166 G N -0.481 108.376 108.800 0.095 0.000 2.198 1166 G HA2 -0.092 3.867 3.960 -0.003 0.000 0.257 1166 G HA3 -0.092 3.867 3.960 -0.003 0.000 0.257 1166 G C 0.530 175.469 174.900 0.065 0.000 1.042 1166 G CA 0.117 45.255 45.100 0.064 0.000 0.791 1166 G HN 1.437 nan 8.290 nan 0.000 0.502 1167 V N -0.072 119.872 119.914 0.051 0.000 2.673 1167 V HA 0.377 4.495 4.120 -0.003 0.000 0.303 1167 V C 0.829 176.921 176.094 -0.004 0.000 1.046 1167 V CA 0.762 63.080 62.300 0.030 0.000 1.126 1167 V CB 1.058 32.891 31.823 0.016 0.000 0.934 1167 V HN 0.518 nan 8.190 nan 0.000 0.487 1168 K N 2.599 122.996 120.400 -0.005 0.000 2.439 1168 K HA 0.488 4.807 4.320 -0.003 0.000 0.260 1168 K C 0.653 177.239 176.600 -0.023 0.000 1.032 1168 K CA -0.982 55.291 56.287 -0.023 0.000 0.882 1168 K CB 1.944 34.432 32.500 -0.019 0.000 1.420 1168 K HN 0.135 nan 8.250 nan 0.000 0.455 1169 V N 1.142 121.037 119.914 -0.032 0.000 2.317 1169 V HA -0.323 3.796 4.120 -0.003 0.000 0.251 1169 V C 2.108 178.189 176.094 -0.023 0.000 1.065 1169 V CA 2.659 64.939 62.300 -0.032 0.000 1.049 1169 V CB -0.815 30.985 31.823 -0.038 0.000 0.651 1169 V HN 0.959 nan 8.190 nan 0.000 0.450 1170 A N 0.334 123.143 122.820 -0.018 0.000 1.972 1170 A HA -0.198 4.120 4.320 -0.003 0.000 0.219 1170 A C 2.288 179.867 177.584 -0.008 0.000 1.169 1170 A CA 2.333 54.363 52.037 -0.012 0.000 0.635 1170 A CB -0.666 18.329 19.000 -0.009 0.000 0.810 1170 A HN 0.668 nan 8.150 nan 0.000 0.446 1171 T N -3.278 111.273 114.554 -0.004 0.000 3.069 1171 T HA 0.248 4.596 4.350 -0.003 0.000 0.252 1171 T C 1.540 176.240 174.700 0.000 0.000 1.053 1171 T CA 0.088 62.190 62.100 0.002 0.000 0.964 1171 T CB -0.079 68.798 68.868 0.014 0.000 1.005 1171 T HN 0.173 nan 8.240 nan 0.000 0.532 1172 I N 2.555 123.120 120.570 -0.009 0.000 2.163 1172 I HA -0.031 4.137 4.170 -0.003 0.000 0.243 1172 I C -0.603 175.506 176.117 -0.014 0.000 1.085 1172 I CA 0.898 62.189 61.300 -0.016 0.000 1.347 1172 I CB -1.789 36.196 38.000 -0.025 0.000 1.044 1172 I HN 0.197 nan 8.210 nan 0.000 0.408 1173 P HA -0.124 nan 4.420 nan 0.000 0.215 1173 P C 1.681 178.980 177.300 -0.002 0.000 1.153 1173 P CA 1.954 65.048 63.100 -0.010 0.000 0.853 1173 P CB -0.001 31.693 31.700 -0.009 0.000 0.788 1174 A N -0.768 122.054 122.820 0.004 0.000 1.930 1174 A HA -0.142 4.177 4.320 -0.003 0.000 0.217 1174 A C 2.314 179.916 177.584 0.030 0.000 1.175 1174 A CA 1.654 53.699 52.037 0.014 0.000 0.627 1174 A CB -1.669 17.337 19.000 0.011 0.000 0.815 1174 A HN 0.022 nan 8.150 nan 0.000 0.443 1175 V N -0.121 119.809 119.914 0.026 0.000 2.343 1175 V HA -0.304 3.814 4.120 -0.003 0.000 0.247 1175 V C 2.712 178.810 176.094 0.007 0.000 1.051 1175 V CA 2.330 64.653 62.300 0.038 0.000 1.036 1175 V CB -0.757 31.076 31.823 0.017 0.000 0.654 1175 V HN 0.785 nan 8.190 nan 0.000 0.451 1176 Q N 0.203 119.992 119.800 -0.019 0.000 2.119 1176 Q HA -0.234 4.104 4.340 -0.003 0.000 0.201 1176 Q C 2.355 178.346 176.000 -0.014 0.000 0.972 1176 Q CA 1.817 57.595 55.803 -0.041 0.000 0.847 1176 Q CB -0.158 28.555 28.738 -0.041 0.000 0.903 1176 Q HN 0.606 nan 8.270 nan 0.000 0.433 1177 K N -0.356 120.049 120.400 0.008 0.000 2.147 1177 K HA -0.111 4.208 4.320 -0.003 0.000 0.205 1177 K C 1.683 178.314 176.600 0.053 0.000 1.049 1177 K CA 1.083 57.383 56.287 0.021 0.000 0.936 1177 K CB -0.151 32.360 32.500 0.018 0.000 0.722 1177 K HN 0.272 nan 8.250 nan 0.000 0.446 1178 A N 0.176 123.050 122.820 0.090 0.000 2.168 1178 A HA 0.094 4.413 4.320 -0.003 0.000 0.215 1178 A C 1.392 179.136 177.584 0.268 0.000 1.152 1178 A CA 1.159 53.303 52.037 0.179 0.000 0.716 1178 A CB -0.450 18.700 19.000 0.250 0.000 0.794 1178 A HN 0.582 nan 8.150 nan 0.000 0.465 1179 G N -2.357 106.512 108.800 0.116 0.000 2.144 1179 G HA2 0.157 4.115 3.960 -0.003 0.000 0.218 1179 G HA3 0.157 4.115 3.960 -0.003 0.000 0.218 1179 G C 0.364 175.090 174.900 -0.290 0.000 0.988 1179 G CA 0.173 45.293 45.100 0.034 0.000 0.659 1179 G HN 1.561 nan 8.290 nan 0.000 0.522 1180 A N -0.137 122.362 122.820 -0.535 0.000 2.498 1180 A HA 0.578 4.896 4.320 -0.003 0.000 0.239 1180 A C 1.228 178.448 177.584 -0.607 0.000 1.068 1180 A CA 1.425 52.816 52.037 -1.077 0.000 0.766 1180 A CB 0.448 19.074 19.000 -0.623 0.000 1.003 1180 A HN 0.691 nan 8.150 nan 0.000 0.497 1181 E N 1.143 120.964 120.200 -0.632 0.000 2.230 1181 E HA 0.111 4.459 4.350 -0.003 0.000 0.192 1181 E C -0.137 176.239 176.600 -0.373 0.000 0.987 1181 E CA 1.012 57.160 56.400 -0.420 0.000 0.841 1181 E CB 0.186 29.621 29.700 -0.442 0.000 0.783 1181 E HN 0.401 nan 8.360 nan 0.000 0.481 1182 V N 0.496 120.176 119.914 -0.389 0.000 2.808 1182 V HA 0.712 4.831 4.120 -0.003 0.000 0.308 1182 V C -0.851 175.128 176.094 -0.192 0.000 1.099 1182 V CA -0.711 61.425 62.300 -0.273 0.000 0.920 1182 V CB 1.696 33.344 31.823 -0.292 0.000 1.014 1182 V HN 0.159 nan 8.190 nan 0.000 0.425 1183 A N 3.935 126.673 122.820 -0.137 0.000 2.271 1183 A HA 0.840 5.158 4.320 -0.003 0.000 0.317 1183 A C -0.684 176.848 177.584 -0.087 0.000 1.245 1183 A CA -0.511 51.472 52.037 -0.091 0.000 0.857 1183 A CB 1.200 20.156 19.000 -0.072 0.000 1.175 1183 A HN 0.725 nan 8.150 nan 0.000 0.512 1184 V N 1.831 121.698 119.914 -0.078 0.000 2.427 1184 V HA 0.676 4.794 4.120 -0.003 0.000 0.286 1184 V C 0.488 176.540 176.094 -0.070 0.000 1.034 1184 V CA -0.080 62.158 62.300 -0.103 0.000 0.893 1184 V CB 1.294 33.027 31.823 -0.149 0.000 0.982 1184 V HN 1.134 nan 8.190 nan 0.000 0.452 1185 A N 3.317 126.096 122.820 -0.067 0.000 2.335 1185 A HA 0.835 5.153 4.320 -0.003 0.000 0.304 1185 A C 0.502 178.060 177.584 -0.042 0.000 1.118 1185 A CA 0.181 52.185 52.037 -0.055 0.000 0.757 1185 A CB 1.631 20.598 19.000 -0.056 0.000 1.188 1185 A HN 0.915 nan 8.150 nan 0.000 0.460 1186 G N 1.546 110.314 108.800 -0.055 0.000 2.495 1186 G HA2 0.376 4.334 3.960 -0.003 0.000 0.219 1186 G HA3 0.376 4.334 3.960 -0.003 0.000 0.219 1186 G C 1.271 175.862 174.900 -0.515 0.000 1.875 1186 G CA 0.825 45.921 45.100 -0.007 0.000 0.757 1186 G HN 1.211 nan 8.290 nan 0.000 0.682 1187 G N 1.153 109.549 108.800 -0.674 0.000 2.450 1187 G HA2 0.046 4.004 3.960 -0.003 0.000 0.220 1187 G HA3 0.046 4.004 3.960 -0.003 0.000 0.220 1187 G C 1.955 176.528 174.900 -0.544 0.000 1.130 1187 G CA 1.775 46.307 45.100 -0.946 0.000 0.760 1187 G HN 0.771 nan 8.290 nan 0.000 0.557 1188 A N 0.101 122.737 122.820 -0.307 0.000 2.019 1188 A HA 0.106 4.424 4.320 -0.003 0.000 0.219 1188 A C 2.307 179.788 177.584 -0.172 0.000 1.164 1188 A CA 1.239 53.164 52.037 -0.186 0.000 0.644 1188 A CB -0.178 18.752 19.000 -0.117 0.000 0.805 1188 A HN 0.436 nan 8.150 nan 0.000 0.449 1189 I N -2.100 118.351 120.570 -0.198 0.000 2.726 1189 I HA -0.065 4.104 4.170 -0.003 0.000 0.243 1189 I C 2.396 178.480 176.117 -0.055 0.000 1.082 1189 I CA 0.906 62.148 61.300 -0.096 0.000 1.447 1189 I CB -0.552 37.433 38.000 -0.025 0.000 1.250 1189 I HN 0.567 nan 8.210 nan 0.000 0.453 1190 Y N 0.737 121.031 120.300 -0.010 0.000 2.497 1190 Y HA 0.167 4.715 4.550 -0.002 0.000 0.292 1190 Y C 1.923 177.821 175.900 -0.003 0.000 1.137 1190 Y CA 0.729 58.827 58.100 -0.005 0.000 1.285 1190 Y CB -1.033 37.425 38.460 -0.003 0.000 0.991 1190 Y HN 0.023 nan 8.280 nan 0.000 0.556 1191 G N 0.318 109.001 108.800 -0.196 0.000 3.042 1191 G HA2 0.388 4.347 3.960 -0.003 0.000 0.212 1191 G HA3 0.388 4.347 3.960 -0.003 0.000 0.212 1191 G C 0.393 175.265 174.900 -0.047 0.000 1.166 1191 G CA 0.121 45.171 45.100 -0.083 0.000 0.767 1191 G HN 0.595 nan 8.290 nan 0.000 0.546 1192 A N -0.236 122.556 122.820 -0.047 0.000 2.302 1192 A HA 0.730 5.049 4.320 -0.003 0.000 0.285 1192 A C 1.597 179.179 177.584 -0.004 0.000 1.105 1192 A CA 0.295 52.313 52.037 -0.032 0.000 0.816 1192 A CB 1.060 20.033 19.000 -0.045 0.000 1.067 1192 A HN 0.575 nan 8.150 nan 0.000 0.489 1193 A N 0.296 123.112 122.820 -0.006 0.000 2.015 1193 A HA 0.051 4.369 4.320 -0.003 0.000 0.219 1193 A C 0.783 178.370 177.584 0.005 0.000 1.163 1193 A CA 1.861 53.900 52.037 0.003 0.000 0.646 1193 A CB -0.096 18.903 19.000 -0.001 0.000 0.806 1193 A HN 0.708 nan 8.150 nan 0.000 0.448 1194 D N -1.848 118.549 120.400 -0.005 0.000 2.441 1194 D HA 0.360 4.998 4.640 -0.003 0.000 0.287 1194 D C -2.169 174.125 176.300 -0.011 0.000 1.198 1194 D CA -1.982 52.015 54.000 -0.004 0.000 0.894 1194 D CB 0.988 41.780 40.800 -0.014 0.000 1.070 1194 D HN -0.028 nan 8.370 nan 0.000 0.499 1195 P HA -0.135 nan 4.420 nan 0.000 0.216 1195 P C 1.192 178.495 177.300 0.005 0.000 1.153 1195 P CA 1.395 64.502 63.100 0.012 0.000 0.858 1195 P CB 0.361 32.089 31.700 0.045 0.000 0.789 1196 A N 0.003 122.840 122.820 0.029 0.000 1.883 1196 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 1196 A C 2.344 179.853 177.584 -0.126 0.000 1.186 1196 A CA 2.290 54.360 52.037 0.055 0.000 0.624 1196 A CB -1.646 17.430 19.000 0.126 0.000 0.822 1196 A HN 0.203 nan 8.150 nan 0.000 0.444 1197 A N -0.371 122.383 122.820 -0.111 0.000 1.930 1197 A HA 0.210 4.528 4.320 -0.003 0.000 0.217 1197 A C 2.471 179.940 177.584 -0.192 0.000 1.175 1197 A CA 1.939 53.873 52.037 -0.173 0.000 0.627 1197 A CB -0.916 18.028 19.000 -0.093 0.000 0.815 1197 A HN 1.041 nan 8.150 nan 0.000 0.443 1198 A N -0.045 122.697 122.820 -0.130 0.000 1.902 1198 A HA 0.164 4.482 4.320 -0.003 0.000 0.217 1198 A C 2.494 179.995 177.584 -0.140 0.000 1.181 1198 A CA 2.039 54.008 52.037 -0.114 0.000 0.623 1198 A CB -0.967 17.985 19.000 -0.080 0.000 0.818 1198 A HN 1.008 nan 8.150 nan 0.000 0.443 1199 A N -0.308 122.422 122.820 -0.150 0.000 1.898 1199 A HA -0.144 4.175 4.320 -0.003 0.000 0.216 1199 A C 2.139 179.560 177.584 -0.272 0.000 1.181 1199 A CA 1.934 53.894 52.037 -0.127 0.000 0.620 1199 A CB -0.449 18.556 19.000 0.009 0.000 0.819 1199 A HN 0.546 nan 8.150 nan 0.000 0.442 1200 K N -0.119 119.892 120.400 -0.649 0.000 2.057 1200 K HA -0.198 4.120 4.320 -0.003 0.000 0.207 1200 K C 1.866 178.277 176.600 -0.314 0.000 1.049 1200 K CA 1.785 57.592 56.287 -0.800 0.000 0.931 1200 K CB -0.178 31.692 32.500 -1.050 0.000 0.714 1200 K HN 0.623 nan 8.250 nan 0.000 0.440 1201 E N 0.516 120.574 120.200 -0.236 0.000 2.106 1201 E HA -0.157 4.192 4.350 -0.003 0.000 0.192 1201 E C 2.079 178.620 176.600 -0.098 0.000 0.984 1201 E CA 0.953 57.272 56.400 -0.136 0.000 0.806 1201 E CB -0.006 29.626 29.700 -0.112 0.000 0.750 1201 E HN 0.271 nan 8.360 nan 0.000 0.458 1202 L N 0.591 121.754 121.223 -0.099 0.000 2.056 1202 L HA -0.181 4.157 4.340 -0.003 0.000 0.207 1202 L C 2.629 179.468 176.870 -0.052 0.000 1.078 1202 L CA 1.023 55.823 54.840 -0.067 0.000 0.749 1202 L CB -0.219 41.803 42.059 -0.062 0.000 0.901 1202 L HN 0.048 nan 8.230 nan 0.000 0.433 1203 R N 0.875 121.345 120.500 -0.049 0.000 2.081 1203 R HA -0.141 4.197 4.340 -0.003 0.000 0.235 1203 R C 2.118 178.408 176.300 -0.018 0.000 1.131 1203 R CA 1.799 57.891 56.100 -0.014 0.000 0.960 1203 R CB -0.724 29.599 30.300 0.037 0.000 0.856 1203 R HN 0.283 nan 8.270 nan 0.000 0.436 1204 A N 0.192 122.992 122.820 -0.034 0.000 2.019 1204 A HA 0.036 4.354 4.320 -0.003 0.000 0.219 1204 A C 2.275 179.844 177.584 -0.026 0.000 1.164 1204 A CA 1.533 53.554 52.037 -0.027 0.000 0.644 1204 A CB -0.832 18.145 19.000 -0.040 0.000 0.805 1204 A HN 0.517 nan 8.150 nan 0.000 0.449 1205 A N -0.576 122.225 122.820 -0.032 0.000 2.167 1205 A HA 0.268 4.587 4.320 -0.003 0.000 0.214 1205 A C 0.919 178.488 177.584 -0.025 0.000 1.151 1205 A CA 0.067 52.087 52.037 -0.028 0.000 0.735 1205 A CB -0.390 18.592 19.000 -0.031 0.000 0.802 1205 A HN 0.463 nan 8.150 nan 0.000 0.467 1206 I N 1.048 121.603 120.570 -0.026 0.000 2.471 1206 I HA 0.272 4.441 4.170 -0.003 0.000 0.286 1206 I C 0.976 177.079 176.117 -0.023 0.000 1.079 1206 I CA -0.506 60.777 61.300 -0.028 0.000 1.398 1206 I CB 1.054 39.036 38.000 -0.031 0.000 1.403 1206 I HN 0.279 nan 8.210 nan 0.000 0.530 1207 A N 0.000 122.806 122.820 -0.024 0.000 2.254 1207 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 1207 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1207 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 1207 A HN 0.000 nan 8.150 nan 0.000 0.486