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 1bs4_1_C DATA FIRST_RESID 1001 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKARA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1001 S C 0.000 174.618 174.600 0.030 0.000 1.055 1001 S CA 0.000 58.217 58.200 0.027 0.000 1.107 1001 S CB 0.000 63.210 63.200 0.017 0.000 0.593 1002 V N 3.150 123.080 119.914 0.027 0.000 2.406 1002 V HA 0.403 4.523 4.120 0.000 0.000 0.272 1002 V C -0.124 175.975 176.094 0.008 0.000 1.043 1002 V CA -0.344 61.970 62.300 0.024 0.000 0.915 1002 V CB 0.563 32.404 31.823 0.031 0.000 0.988 1002 V HN 0.659 nan 8.190 nan 0.000 0.466 1003 L N 4.112 125.334 121.223 -0.002 0.000 2.360 1003 L HA 0.504 4.845 4.340 0.000 0.000 0.271 1003 L C 0.362 177.221 176.870 -0.018 0.000 1.057 1003 L CA -0.452 54.379 54.840 -0.015 0.000 0.803 1003 L CB 0.991 43.032 42.059 -0.029 0.000 1.207 1003 L HN 0.601 nan 8.230 nan 0.000 0.445 1004 Q N 1.325 121.109 119.800 -0.027 0.000 2.304 1004 Q HA 0.273 4.613 4.340 0.000 0.000 0.260 1004 Q C -1.208 174.767 176.000 -0.041 0.000 0.965 1004 Q CA -0.505 55.276 55.803 -0.037 0.000 0.898 1004 Q CB 1.437 30.145 28.738 -0.050 0.000 1.196 1004 Q HN 0.450 nan 8.270 nan 0.000 0.402 1005 V N 6.142 126.038 119.914 -0.030 0.000 2.406 1005 V HA 0.193 4.313 4.120 0.000 0.000 0.272 1005 V C 0.407 176.493 176.094 -0.013 0.000 1.043 1005 V CA -0.486 61.814 62.300 0.001 0.000 0.915 1005 V CB 0.905 32.768 31.823 0.066 0.000 0.988 1005 V HN 0.762 nan 8.190 nan 0.000 0.466 1006 L N 5.724 126.950 121.223 0.006 0.000 2.485 1006 L HA 0.286 4.626 4.340 0.000 0.000 0.275 1006 L C 0.312 177.301 176.870 0.198 0.000 1.207 1006 L CA 0.158 55.010 54.840 0.020 0.000 0.855 1006 L CB -0.077 42.001 42.059 0.031 0.000 1.114 1006 L HN 0.658 nan 8.230 nan 0.000 0.485 1007 H N 2.298 121.371 119.070 0.005 0.000 2.529 1007 H HA 0.403 4.959 4.556 0.000 0.000 0.348 1007 H C -0.048 175.282 175.328 0.003 0.000 1.152 1007 H CA -1.259 54.794 56.048 0.008 0.000 1.202 1007 H CB 2.060 31.827 29.762 0.008 0.000 1.562 1007 H HN 0.536 nan 8.280 nan 0.000 0.515 1008 I N 1.014 121.651 120.570 0.111 0.000 2.872 1008 I HA 0.061 4.231 4.170 0.000 0.000 0.291 1008 I C -1.974 174.176 176.117 0.054 0.000 1.216 1008 I CA -1.475 59.852 61.300 0.045 0.000 1.424 1008 I CB 0.319 38.309 38.000 -0.015 0.000 1.351 1008 I HN 0.457 nan 8.210 nan 0.000 0.592 1009 P HA 0.147 nan 4.420 nan 0.000 0.231 1009 P C -0.557 176.751 177.300 0.013 0.000 1.833 1009 P CA -0.140 62.966 63.100 0.010 0.000 1.023 1009 P CB -0.046 31.653 31.700 -0.002 0.000 1.643 1010 D N 1.822 122.239 120.400 0.028 0.000 2.458 1010 D HA -0.082 4.558 4.640 0.000 0.000 0.243 1010 D C 1.267 177.576 176.300 0.015 0.000 1.146 1010 D CA 0.304 54.317 54.000 0.023 0.000 0.877 1010 D CB 1.138 41.958 40.800 0.033 0.000 1.176 1010 D HN 0.201 nan 8.370 nan 0.000 0.461 1011 E N 4.546 124.748 120.200 0.003 0.000 2.150 1011 E HA -0.200 4.150 4.350 0.000 0.000 0.193 1011 E C 1.192 177.784 176.600 -0.013 0.000 0.985 1011 E CA 0.746 57.140 56.400 -0.010 0.000 0.814 1011 E CB 0.084 29.773 29.700 -0.018 0.000 0.752 1011 E HN 0.406 nan 8.360 nan 0.000 0.466 1012 R N -0.023 120.477 120.500 0.001 0.000 2.237 1012 R HA -0.001 4.339 4.340 0.000 0.000 0.219 1012 R C 2.046 178.387 176.300 0.068 0.000 1.080 1012 R CA 0.392 56.494 56.100 0.003 0.000 0.995 1012 R CB -0.164 30.178 30.300 0.071 0.000 0.875 1012 R HN 0.135 nan 8.270 nan 0.000 0.462 1013 L N 0.728 121.991 121.223 0.067 0.000 2.465 1013 L HA -0.057 4.283 4.340 0.000 0.000 0.224 1013 L C 1.286 178.198 176.870 0.071 0.000 1.145 1013 L CA 1.547 56.442 54.840 0.092 0.000 0.834 1013 L CB -0.324 41.782 42.059 0.079 0.000 0.944 1013 L HN 0.133 nan 8.230 nan 0.000 0.451 1014 R N -0.600 119.913 120.500 0.020 0.000 2.393 1014 R HA 0.147 4.487 4.340 0.000 0.000 0.244 1014 R C 0.247 176.533 176.300 -0.024 0.000 0.920 1014 R CA -0.193 55.904 56.100 -0.004 0.000 1.076 1014 R CB 0.341 30.627 30.300 -0.024 0.000 1.119 1014 R HN 0.271 nan 8.270 nan 0.000 0.524 1015 K N 1.493 121.866 120.400 -0.045 0.000 2.237 1015 K HA 0.216 4.536 4.320 0.000 0.000 0.270 1015 K C -0.139 176.455 176.600 -0.010 0.000 1.015 1015 K CA -0.199 56.025 56.287 -0.105 0.000 0.949 1015 K CB 1.693 33.965 32.500 -0.378 0.000 0.976 1015 K HN -0.221 nan 8.250 nan 0.000 0.472 1016 V N 2.778 122.682 119.914 -0.017 0.000 2.406 1016 V HA 0.195 4.315 4.120 0.000 0.000 0.272 1016 V C 0.273 176.396 176.094 0.049 0.000 1.043 1016 V CA -0.701 61.611 62.300 0.021 0.000 0.915 1016 V CB 0.999 32.823 31.823 0.002 0.000 0.988 1016 V HN 0.889 nan 8.190 nan 0.000 0.466 1017 A N 5.454 128.324 122.820 0.083 0.000 2.407 1017 A HA 0.501 4.821 4.320 0.000 0.000 0.248 1017 A C 0.183 177.802 177.584 0.058 0.000 1.082 1017 A CA -0.290 51.806 52.037 0.099 0.000 0.785 1017 A CB 0.199 19.250 19.000 0.085 0.000 1.020 1017 A HN 0.803 nan 8.150 nan 0.000 0.489 1018 K N 2.150 122.584 120.400 0.057 0.000 2.154 1018 K HA 0.409 4.729 4.320 0.000 0.000 0.264 1018 K C -2.431 174.185 176.600 0.026 0.000 1.008 1018 K CA -1.490 54.818 56.287 0.035 0.000 0.937 1018 K CB 0.485 33.006 32.500 0.034 0.000 1.002 1018 K HN 0.475 nan 8.250 nan 0.000 0.469 1019 P HA 0.002 nan 4.420 nan 0.000 0.271 1019 P C -0.584 176.724 177.300 0.013 0.000 1.218 1019 P CA -0.341 62.767 63.100 0.013 0.000 0.780 1019 P CB 0.588 32.293 31.700 0.009 0.000 0.901 1020 V N 3.699 123.621 119.914 0.012 0.000 2.521 1020 V HA -0.030 4.091 4.120 0.000 0.000 0.286 1020 V C 1.919 178.021 176.094 0.013 0.000 1.034 1020 V CA 0.580 62.888 62.300 0.013 0.000 1.045 1020 V CB -0.203 31.628 31.823 0.014 0.000 0.974 1020 V HN 0.608 nan 8.190 nan 0.000 0.480 1021 E N 3.029 123.237 120.200 0.013 0.000 2.107 1021 E HA -0.051 4.299 4.350 0.000 0.000 0.191 1021 E C 0.760 177.368 176.600 0.013 0.000 0.982 1021 E CA 0.810 57.218 56.400 0.012 0.000 0.809 1021 E CB 0.419 30.126 29.700 0.011 0.000 0.756 1021 E HN 0.773 nan 8.360 nan 0.000 0.459 1022 E N -0.026 120.183 120.200 0.015 0.000 2.397 1022 E HA 0.127 4.478 4.350 0.000 0.000 0.293 1022 E C -1.584 175.028 176.600 0.020 0.000 0.930 1022 E CA -0.277 56.134 56.400 0.017 0.000 0.793 1022 E CB 1.847 31.556 29.700 0.015 0.000 1.259 1022 E HN -0.177 nan 8.360 nan 0.000 0.406 1023 V N 5.544 125.473 119.914 0.025 0.000 2.352 1023 V HA 0.137 4.257 4.120 0.000 0.000 0.253 1023 V C 0.120 176.230 176.094 0.027 0.000 1.083 1023 V CA -0.152 62.166 62.300 0.029 0.000 0.993 1023 V CB -0.795 31.052 31.823 0.040 0.000 1.111 1023 V HN 0.550 nan 8.190 nan 0.000 0.490 1024 N N 4.216 122.930 118.700 0.023 0.000 2.906 1024 N HA 0.616 5.356 4.740 0.000 0.000 0.327 1024 N C 0.978 176.501 175.510 0.021 0.000 1.344 1024 N CA -0.296 52.766 53.050 0.021 0.000 0.823 1024 N CB 1.059 39.556 38.487 0.017 0.000 1.351 1024 N HN 0.213 nan 8.380 nan 0.000 0.604 1025 A N -0.858 121.974 122.820 0.019 0.000 2.019 1025 A HA -0.173 4.147 4.320 0.000 0.000 0.219 1025 A C 1.846 179.441 177.584 0.019 0.000 1.164 1025 A CA 1.597 53.646 52.037 0.019 0.000 0.644 1025 A CB -1.017 17.993 19.000 0.016 0.000 0.805 1025 A HN 0.843 nan 8.150 nan 0.000 0.449 1026 E N -0.162 120.047 120.200 0.015 0.000 2.072 1026 E HA -0.167 4.183 4.350 0.000 0.000 0.191 1026 E C 1.689 178.297 176.600 0.013 0.000 0.985 1026 E CA 1.239 57.647 56.400 0.013 0.000 0.801 1026 E CB -0.123 29.583 29.700 0.009 0.000 0.750 1026 E HN 0.465 nan 8.360 nan 0.000 0.452 1027 I N 1.438 122.018 120.570 0.015 0.000 2.315 1027 I HA -0.230 3.940 4.170 0.000 0.000 0.248 1027 I C 2.345 178.476 176.117 0.025 0.000 1.117 1027 I CA 1.342 62.651 61.300 0.016 0.000 1.404 1027 I CB -1.164 36.847 38.000 0.020 0.000 1.071 1027 I HN 0.256 nan 8.210 nan 0.000 0.419 1028 Q N -0.136 119.684 119.800 0.032 0.000 2.230 1028 Q HA -0.168 4.173 4.340 0.000 0.000 0.202 1028 Q C 2.303 178.333 176.000 0.049 0.000 0.963 1028 Q CA 0.882 56.713 55.803 0.046 0.000 0.866 1028 Q CB -0.096 28.668 28.738 0.044 0.000 0.931 1028 Q HN 0.419 nan 8.270 nan 0.000 0.452 1029 R N 0.990 121.511 120.500 0.035 0.000 2.066 1029 R HA -0.112 4.228 4.340 0.000 0.000 0.232 1029 R C 2.055 178.373 176.300 0.029 0.000 1.131 1029 R CA 1.106 57.226 56.100 0.033 0.000 0.955 1029 R CB -0.155 30.158 30.300 0.022 0.000 0.851 1029 R HN 0.189 nan 8.270 nan 0.000 0.432 1030 I N 0.362 120.941 120.570 0.014 0.000 2.208 1030 I HA -0.287 3.883 4.170 0.000 0.000 0.245 1030 I C 2.237 178.350 176.117 -0.007 0.000 1.097 1030 I CA 1.137 62.434 61.300 -0.005 0.000 1.363 1030 I CB -0.197 37.791 38.000 -0.020 0.000 1.051 1030 I HN 0.071 nan 8.210 nan 0.000 0.413 1031 V N 0.768 120.691 119.914 0.016 0.000 2.343 1031 V HA -0.310 3.810 4.120 0.000 0.000 0.247 1031 V C 2.062 178.226 176.094 0.117 0.000 1.051 1031 V CA 2.084 64.401 62.300 0.028 0.000 1.036 1031 V CB -0.638 31.239 31.823 0.091 0.000 0.654 1031 V HN 0.410 nan 8.190 nan 0.000 0.451 1032 D N -0.191 120.297 120.400 0.146 0.000 2.117 1032 D HA -0.139 4.501 4.640 0.000 0.000 0.198 1032 D C 1.918 178.311 176.300 0.154 0.000 0.982 1032 D CA 1.262 55.377 54.000 0.192 0.000 0.828 1032 D CB -0.336 40.536 40.800 0.121 0.000 0.967 1032 D HN 0.410 nan 8.370 nan 0.000 0.464 1033 D N -0.151 120.295 120.400 0.077 0.000 2.144 1033 D HA -0.060 4.580 4.640 0.000 0.000 0.200 1033 D C 2.151 178.461 176.300 0.018 0.000 0.978 1033 D CA 0.523 54.551 54.000 0.047 0.000 0.833 1033 D CB -0.171 40.638 40.800 0.016 0.000 0.961 1033 D HN 0.237 nan 8.370 nan 0.000 0.470 1034 M N -0.623 118.955 119.600 -0.037 0.000 2.117 1034 M HA -0.123 4.357 4.480 0.000 0.000 0.262 1034 M C 1.839 178.023 176.300 -0.193 0.000 1.065 1034 M CA 0.995 56.210 55.300 -0.142 0.000 1.114 1034 M CB -0.167 32.293 32.600 -0.233 0.000 1.361 1034 M HN -0.057 nan 8.290 nan 0.000 0.408 1035 F N 0.636 120.536 119.950 -0.084 0.000 2.102 1035 F HA -0.215 4.312 4.527 0.000 0.000 0.298 1035 F C 2.502 178.255 175.800 -0.079 0.000 1.105 1035 F CA 1.825 59.725 58.000 -0.165 0.000 1.239 1035 F CB -0.691 38.294 39.000 -0.025 0.000 0.991 1035 F HN 0.220 nan 8.300 nan 0.000 0.474 1036 E N -0.483 119.869 120.200 0.252 0.000 2.085 1036 E HA -0.196 4.154 4.350 0.000 0.000 0.194 1036 E C 1.995 178.679 176.600 0.140 0.000 0.994 1036 E CA 1.905 58.439 56.400 0.223 0.000 0.801 1036 E CB -0.080 29.709 29.700 0.149 0.000 0.743 1036 E HN 0.303 nan 8.360 nan 0.000 0.453 1037 T N 0.885 115.473 114.554 0.057 0.000 2.737 1037 T HA -0.159 4.191 4.350 0.000 0.000 0.265 1037 T C 1.788 176.489 174.700 0.002 0.000 1.038 1037 T CA 1.332 63.444 62.100 0.020 0.000 1.144 1037 T CB -0.214 68.643 68.868 -0.019 0.000 0.866 1037 T HN 0.246 nan 8.240 nan 0.000 0.434 1038 M N -0.022 119.532 119.600 -0.077 0.000 2.117 1038 M HA -0.145 4.335 4.480 0.000 0.000 0.262 1038 M C 1.848 178.117 176.300 -0.052 0.000 1.065 1038 M CA 1.808 57.030 55.300 -0.131 0.000 1.114 1038 M CB -0.232 32.192 32.600 -0.292 0.000 1.361 1038 M HN 0.250 nan 8.290 nan 0.000 0.408 1039 Y N 0.030 120.383 120.300 0.088 0.000 2.242 1039 Y HA -0.045 4.505 4.550 0.000 0.000 0.291 1039 Y C 2.645 178.574 175.900 0.048 0.000 1.137 1039 Y CA 1.218 59.362 58.100 0.072 0.000 1.181 1039 Y CB -1.277 37.230 38.460 0.079 0.000 0.989 1039 Y HN 0.356 nan 8.280 nan 0.000 0.527 1040 A N 0.007 122.945 122.820 0.197 0.000 1.930 1040 A HA -0.123 4.197 4.320 0.000 0.000 0.217 1040 A C 1.977 179.615 177.584 0.090 0.000 1.175 1040 A CA 1.598 53.708 52.037 0.121 0.000 0.627 1040 A CB -0.308 18.747 19.000 0.091 0.000 0.815 1040 A HN 0.316 nan 8.150 nan 0.000 0.443 1041 E N -0.416 119.831 120.200 0.077 0.000 2.478 1041 E HA 0.009 4.359 4.350 0.000 0.000 0.194 1041 E C -0.381 176.255 176.600 0.061 0.000 1.045 1041 E CA 0.410 56.846 56.400 0.061 0.000 0.868 1041 E CB -0.117 29.611 29.700 0.047 0.000 0.885 1041 E HN 0.696 nan 8.360 nan 0.000 0.505 1042 E N -0.268 119.982 120.200 0.082 0.000 2.553 1042 E HA -0.150 4.201 4.350 0.000 0.000 0.264 1042 E C 0.386 177.020 176.600 0.057 0.000 1.068 1042 E CA 0.427 56.879 56.400 0.087 0.000 0.774 1042 E CB -1.708 28.033 29.700 0.068 0.000 1.349 1042 E HN 0.273 nan 8.360 nan 0.000 0.404 1043 G N 0.512 109.332 108.800 0.033 0.000 2.535 1043 G HA2 0.589 4.549 3.960 0.000 0.000 0.303 1043 G HA3 0.589 4.549 3.960 0.000 0.000 0.303 1043 G C 0.908 175.803 174.900 -0.008 0.000 1.237 1043 G CA -0.178 44.922 45.100 0.001 0.000 0.986 1043 G HN 0.271 nan 8.290 nan 0.000 0.494 1044 I N -2.907 117.645 120.570 -0.031 0.000 4.154 1044 I HA 0.530 4.700 4.170 0.000 0.000 0.334 1044 I C 0.532 176.619 176.117 -0.051 0.000 1.371 1044 I CA -0.242 61.044 61.300 -0.024 0.000 1.110 1044 I CB 0.691 38.682 38.000 -0.016 0.000 1.085 1044 I HN 0.530 nan 8.210 nan 0.000 0.398 1045 G N 1.733 110.487 108.800 -0.076 0.000 2.720 1045 G HA2 0.639 4.600 3.960 0.000 0.000 0.295 1045 G HA3 0.639 4.600 3.960 0.000 0.000 0.295 1045 G C -2.253 172.598 174.900 -0.080 0.000 1.437 1045 G CA -0.544 44.509 45.100 -0.078 0.000 0.886 1045 G HN 0.074 nan 8.290 nan 0.000 0.509 1046 L N 0.738 121.895 121.223 -0.109 0.000 2.543 1046 L HA 0.819 5.159 4.340 0.000 0.000 0.265 1046 L C -0.154 176.641 176.870 -0.124 0.000 0.945 1046 L CA -0.356 54.409 54.840 -0.126 0.000 0.869 1046 L CB 1.812 43.765 42.059 -0.177 0.000 1.294 1046 L HN 1.140 nan 8.230 nan 0.000 0.405 1047 A N 3.112 125.859 122.820 -0.121 0.000 2.295 1047 A HA 0.783 5.103 4.320 0.000 0.000 0.318 1047 A C 1.035 178.539 177.584 -0.133 0.000 1.134 1047 A CA 0.050 52.034 52.037 -0.088 0.000 0.827 1047 A CB 1.305 20.302 19.000 -0.004 0.000 1.136 1047 A HN 1.248 nan 8.150 nan 0.000 0.493 1048 A N 0.624 123.380 122.820 -0.106 0.000 1.972 1048 A HA -0.088 4.232 4.320 0.000 0.000 0.219 1048 A C 2.199 179.672 177.584 -0.185 0.000 1.169 1048 A CA 2.600 54.556 52.037 -0.137 0.000 0.635 1048 A CB -1.097 17.834 19.000 -0.116 0.000 0.810 1048 A HN 1.489 nan 8.150 nan 0.000 0.446 1049 T N -1.495 112.975 114.554 -0.139 0.000 3.007 1049 T HA -0.144 4.206 4.350 0.000 0.000 0.270 1049 T C 1.717 176.361 174.700 -0.094 0.000 1.107 1049 T CA 1.593 63.614 62.100 -0.132 0.000 1.118 1049 T CB -0.422 68.516 68.868 0.116 0.000 0.889 1049 T HN 0.637 nan 8.240 nan 0.000 0.506 1050 Q N 0.487 120.197 119.800 -0.150 0.000 2.297 1050 Q HA 0.054 4.394 4.340 0.000 0.000 0.204 1050 Q C 1.950 177.895 176.000 -0.092 0.000 0.962 1050 Q CA 1.319 57.038 55.803 -0.141 0.000 0.879 1050 Q CB 0.056 28.653 28.738 -0.235 0.000 0.947 1050 Q HN 0.697 nan 8.270 nan 0.000 0.462 1051 V N -2.940 116.903 119.914 -0.118 0.000 3.177 1051 V HA 0.212 4.332 4.120 0.000 0.000 0.342 1051 V C -0.216 175.807 176.094 -0.119 0.000 1.379 1051 V CA 0.120 62.361 62.300 -0.098 0.000 1.191 1051 V CB 0.123 31.889 31.823 -0.095 0.000 1.167 1051 V HN 0.169 nan 8.190 nan 0.000 0.471 1052 D N 0.460 120.766 120.400 -0.157 0.000 2.800 1052 D HA -0.206 4.434 4.640 0.000 0.000 0.232 1052 D C -0.321 175.734 176.300 -0.408 0.000 1.137 1052 D CA 0.999 54.885 54.000 -0.191 0.000 0.718 1052 D CB -1.436 39.360 40.800 -0.007 0.000 1.084 1052 D HN 0.709 nan 8.370 nan 0.000 0.432 1053 I N 1.366 121.618 120.570 -0.531 0.000 2.382 1053 I HA 0.157 4.327 4.170 0.000 0.000 0.285 1053 I C 0.340 176.137 176.117 -0.533 0.000 1.007 1053 I CA -0.759 60.293 61.300 -0.413 0.000 1.142 1053 I CB 1.382 39.264 38.000 -0.198 0.000 1.289 1053 I HN 0.014 nan 8.210 nan 0.000 0.453 1054 H N 6.399 125.464 119.070 -0.009 0.000 2.557 1054 H HA 0.369 4.925 4.556 0.000 0.000 0.236 1054 H C -0.486 174.841 175.328 -0.002 0.000 1.676 1054 H CA -0.017 56.029 56.048 -0.004 0.000 1.197 1054 H CB 0.121 29.881 29.762 -0.003 0.000 1.604 1054 H HN 0.573 nan 8.280 nan 0.000 0.509 1055 Q N 0.473 120.269 119.800 -0.007 0.000 2.433 1055 Q HA 0.401 4.741 4.340 0.000 0.000 0.279 1055 Q C 0.046 176.047 176.000 0.001 0.000 1.105 1055 Q CA -1.028 54.779 55.803 0.008 0.000 0.815 1055 Q CB 2.536 31.271 28.738 -0.005 0.000 1.403 1055 Q HN 0.334 nan 8.270 nan 0.000 0.435 1056 R N 1.612 122.119 120.500 0.012 0.000 3.247 1056 R HA 0.272 4.612 4.340 0.000 0.000 0.212 1056 R C -0.565 175.738 176.300 0.004 0.000 1.604 1056 R CA 0.305 56.412 56.100 0.013 0.000 1.279 1056 R CB -0.670 29.639 30.300 0.015 0.000 1.277 1056 R HN 0.360 nan 8.270 nan 0.000 0.669 1057 I N 2.717 123.281 120.570 -0.010 0.000 2.498 1057 I HA 0.429 4.599 4.170 0.000 0.000 0.290 1057 I C -0.282 175.811 176.117 -0.040 0.000 1.032 1057 I CA -0.790 60.497 61.300 -0.022 0.000 1.073 1057 I CB 2.037 40.013 38.000 -0.039 0.000 1.251 1057 I HN 0.224 nan 8.210 nan 0.000 0.426 1058 I N 6.324 126.871 120.570 -0.038 0.000 2.582 1058 I HA 0.492 4.662 4.170 0.000 0.000 0.292 1058 I C -0.609 175.433 176.117 -0.126 0.000 1.066 1058 I CA -0.994 60.270 61.300 -0.060 0.000 1.053 1058 I CB 2.387 40.389 38.000 0.003 0.000 1.241 1058 I HN 0.289 nan 8.210 nan 0.000 0.421 1059 V N 4.327 124.086 119.914 -0.258 0.000 2.715 1059 V HA 0.749 4.869 4.120 0.000 0.000 0.310 1059 V C -0.661 175.267 176.094 -0.276 0.000 1.054 1059 V CA -0.526 61.500 62.300 -0.457 0.000 0.928 1059 V CB 2.125 33.193 31.823 -1.258 0.000 1.007 1059 V HN 0.626 nan 8.190 nan 0.000 0.437 1060 I N 2.313 122.823 120.570 -0.099 0.000 2.752 1060 I HA 0.568 4.738 4.170 0.000 0.000 0.295 1060 I C -1.832 174.382 176.117 0.162 0.000 1.219 1060 I CA -0.188 61.122 61.300 0.016 0.000 1.030 1060 I CB 2.485 40.512 38.000 0.044 0.000 1.259 1060 I HN 0.802 nan 8.210 nan 0.000 0.423 1061 D N 4.557 125.032 120.400 0.125 0.000 2.602 1061 D HA 0.287 4.928 4.640 0.000 0.000 0.245 1061 D C -0.018 176.346 176.300 0.107 0.000 1.325 1061 D CA -0.289 53.811 54.000 0.167 0.000 0.952 1061 D CB 2.155 43.123 40.800 0.280 0.000 1.317 1061 D HN 0.295 nan 8.370 nan 0.000 0.577 1062 V N 1.655 121.616 119.914 0.078 0.000 3.542 1062 V HA 0.277 4.397 4.120 0.000 0.000 0.296 1062 V C 0.820 176.942 176.094 0.047 0.000 1.364 1062 V CA 0.119 62.449 62.300 0.049 0.000 1.118 1062 V CB -0.588 31.253 31.823 0.029 0.000 0.972 1062 V HN 0.443 nan 8.190 nan 0.000 0.430 1063 S N 0.180 115.917 115.700 0.061 0.000 2.585 1063 S HA 0.290 4.760 4.470 0.000 0.000 0.273 1063 S C 0.754 175.377 174.600 0.038 0.000 1.339 1063 S CA 0.184 58.410 58.200 0.043 0.000 1.028 1063 S CB 1.495 64.719 63.200 0.040 0.000 0.906 1063 S HN 0.468 nan 8.310 nan 0.000 0.528 1064 E N 1.189 121.402 120.200 0.021 0.000 2.158 1064 E HA -0.008 4.343 4.350 0.000 0.000 0.191 1064 E C 1.177 177.783 176.600 0.010 0.000 0.982 1064 E CA 0.753 57.163 56.400 0.015 0.000 0.823 1064 E CB -0.088 29.616 29.700 0.007 0.000 0.766 1064 E HN 0.601 nan 8.360 nan 0.000 0.468 1065 N N 0.677 119.379 118.700 0.003 0.000 2.398 1065 N HA 0.015 4.755 4.740 0.000 0.000 0.188 1065 N C -0.521 174.974 175.510 -0.026 0.000 1.122 1065 N CA 0.200 53.242 53.050 -0.015 0.000 0.866 1065 N CB 0.404 38.877 38.487 -0.024 0.000 0.970 1065 N HN -0.031 nan 8.380 nan 0.000 0.462 1066 R N 1.249 121.755 120.500 0.011 0.000 3.267 1066 R HA -0.137 4.203 4.340 0.000 0.000 0.254 1066 R C -0.796 175.472 176.300 -0.053 0.000 0.993 1066 R CA 0.810 56.932 56.100 0.037 0.000 0.670 1066 R CB -2.762 27.536 30.300 -0.004 0.000 1.125 1066 R HN 0.464 nan 8.270 nan 0.000 0.434 1067 D N -1.632 118.757 120.400 -0.018 0.000 2.712 1067 D HA 0.113 4.753 4.640 0.000 0.000 0.300 1067 D C -0.179 176.103 176.300 -0.030 0.000 1.521 1067 D CA -0.335 53.629 54.000 -0.061 0.000 0.790 1067 D CB 0.427 41.181 40.800 -0.076 0.000 1.155 1067 D HN 0.401 nan 8.370 nan 0.000 0.456 1068 E N 0.996 121.210 120.200 0.024 0.000 2.593 1068 E HA 0.295 4.645 4.350 0.000 0.000 0.232 1068 E C -0.706 175.923 176.600 0.049 0.000 1.026 1068 E CA -0.559 55.852 56.400 0.018 0.000 0.772 1068 E CB 0.745 30.463 29.700 0.031 0.000 1.310 1068 E HN 0.002 nan 8.360 nan 0.000 0.413 1069 R N 2.912 123.392 120.500 -0.034 0.000 2.210 1069 R HA 0.267 4.607 4.340 0.000 0.000 0.338 1069 R C -0.637 175.742 176.300 0.132 0.000 1.062 1069 R CA -0.555 55.507 56.100 -0.064 0.000 0.902 1069 R CB 0.633 30.583 30.300 -0.582 0.000 1.050 1069 R HN 0.264 nan 8.270 nan 0.000 0.461 1070 L N 4.314 125.721 121.223 0.307 0.000 2.305 1070 L HA 0.385 4.725 4.340 0.000 0.000 0.284 1070 L C -1.017 176.019 176.870 0.277 0.000 1.013 1070 L CA -0.569 54.398 54.840 0.212 0.000 0.819 1070 L CB 1.906 44.053 42.059 0.146 0.000 1.227 1070 L HN 0.262 nan 8.230 nan 0.000 0.417 1071 V N 6.595 126.644 119.914 0.224 0.000 2.417 1071 V HA 0.462 4.582 4.120 0.000 0.000 0.291 1071 V C -0.254 175.988 176.094 0.248 0.000 1.024 1071 V CA -0.522 61.895 62.300 0.194 0.000 0.861 1071 V CB 1.605 33.551 31.823 0.205 0.000 0.985 1071 V HN 0.580 nan 8.190 nan 0.000 0.436 1072 L N 6.545 127.870 121.223 0.171 0.000 2.318 1072 L HA 0.618 4.958 4.340 0.000 0.000 0.277 1072 L C -0.689 176.229 176.870 0.081 0.000 1.008 1072 L CA -0.243 54.694 54.840 0.162 0.000 0.846 1072 L CB 1.419 43.540 42.059 0.103 0.000 1.220 1072 L HN 0.460 nan 8.230 nan 0.000 0.423 1073 I N 3.763 124.383 120.570 0.084 0.000 2.377 1073 I HA 0.309 4.479 4.170 0.000 0.000 0.293 1073 I C -0.083 176.040 176.117 0.011 0.000 0.987 1073 I CA -0.571 60.755 61.300 0.044 0.000 1.185 1073 I CB 1.411 39.447 38.000 0.059 0.000 1.341 1073 I HN 0.613 nan 8.210 nan 0.000 0.455 1074 N N 3.981 122.683 118.700 0.003 0.000 2.714 1074 N HA -0.124 4.616 4.740 0.000 0.000 0.253 1074 N C -2.396 173.093 175.510 -0.035 0.000 1.024 1074 N CA 0.256 53.299 53.050 -0.011 0.000 0.726 1074 N CB -1.323 37.158 38.487 -0.009 0.000 0.908 1074 N HN 0.387 nan 8.380 nan 0.000 0.542 1075 P HA 0.105 nan 4.420 nan 0.000 0.271 1075 P C -0.161 177.109 177.300 -0.049 0.000 1.218 1075 P CA 0.342 63.406 63.100 -0.062 0.000 0.780 1075 P CB 0.729 32.410 31.700 -0.032 0.000 0.901 1076 E N 1.618 121.777 120.200 -0.068 0.000 2.275 1076 E HA 0.451 4.801 4.350 0.000 0.000 0.270 1076 E C -1.225 175.349 176.600 -0.045 0.000 0.882 1076 E CA -1.280 55.092 56.400 -0.046 0.000 0.758 1076 E CB 1.289 30.962 29.700 -0.044 0.000 1.195 1076 E HN 0.143 nan 8.360 nan 0.000 0.419 1077 L N 4.827 126.035 121.223 -0.025 0.000 2.315 1077 L HA 0.202 4.542 4.340 0.000 0.000 0.283 1077 L C -0.150 176.708 176.870 -0.019 0.000 1.089 1077 L CA 0.089 54.918 54.840 -0.019 0.000 0.833 1077 L CB 0.330 42.385 42.059 -0.006 0.000 1.170 1077 L HN 0.889 nan 8.230 nan 0.000 0.442 1078 L N 3.972 125.182 121.223 -0.022 0.000 2.168 1078 L HA 0.214 4.554 4.340 0.000 0.000 0.203 1078 L C 0.347 177.211 176.870 -0.010 0.000 1.078 1078 L CA 0.402 55.232 54.840 -0.018 0.000 0.780 1078 L CB -0.152 41.894 42.059 -0.022 0.000 0.939 1078 L HN 0.734 nan 8.230 nan 0.000 0.451 1079 E N 0.036 120.232 120.200 -0.007 0.000 2.388 1079 E HA 0.505 4.855 4.350 0.000 0.000 0.280 1079 E C -1.459 175.140 176.600 -0.001 0.000 1.019 1079 E CA -1.050 55.349 56.400 -0.003 0.000 0.806 1079 E CB 1.928 31.627 29.700 -0.002 0.000 1.246 1079 E HN 0.044 nan 8.360 nan 0.000 0.443 1080 K N -0.211 120.189 120.400 0.001 0.000 2.509 1080 K HA 0.795 5.115 4.320 0.000 0.000 0.266 1080 K C -1.130 175.470 176.600 0.001 0.000 0.987 1080 K CA -0.848 55.439 56.287 0.001 0.000 0.868 1080 K CB 2.195 34.696 32.500 0.002 0.000 1.421 1080 K HN 0.714 nan 8.250 nan 0.000 0.444 1081 S N -0.662 115.038 115.700 -0.000 0.000 2.588 1081 S HA 0.797 5.267 4.470 0.000 0.000 0.269 1081 S C -0.014 174.584 174.600 -0.003 0.000 1.157 1081 S CA -0.211 57.988 58.200 -0.001 0.000 0.824 1081 S CB 1.055 64.256 63.200 0.000 0.000 1.126 1081 S HN 1.746 nan 8.310 nan 0.000 0.464 1082 G N 0.542 109.340 108.800 -0.003 0.000 2.828 1082 G HA2 0.279 4.240 3.960 0.000 0.000 0.463 1082 G HA3 0.279 4.240 3.960 0.000 0.000 0.463 1082 G C -0.989 173.906 174.900 -0.009 0.000 1.394 1082 G CA -0.025 45.071 45.100 -0.006 0.000 0.862 1082 G HN 1.776 nan 8.290 nan 0.000 0.540 1083 E N -0.689 119.503 120.200 -0.012 0.000 2.321 1083 E HA 0.752 5.102 4.350 0.000 0.000 0.278 1083 E C -0.240 176.346 176.600 -0.023 0.000 0.902 1083 E CA -0.142 56.246 56.400 -0.018 0.000 0.758 1083 E CB 1.549 31.240 29.700 -0.015 0.000 1.213 1083 E HN 1.270 nan 8.360 nan 0.000 0.426 1084 T N -0.461 114.073 114.554 -0.033 0.000 2.669 1084 T HA 0.919 5.270 4.350 0.000 0.000 0.283 1084 T C -0.061 174.608 174.700 -0.053 0.000 1.019 1084 T CA -0.764 61.313 62.100 -0.037 0.000 1.039 1084 T CB 1.883 70.729 68.868 -0.037 0.000 1.374 1084 T HN 0.824 nan 8.240 nan 0.000 0.523 1085 G N 0.362 109.129 108.800 -0.055 0.000 2.657 1085 G HA2 0.559 4.519 3.960 0.000 0.000 0.303 1085 G HA3 0.559 4.519 3.960 0.000 0.000 0.303 1085 G C -1.249 173.611 174.900 -0.067 0.000 1.457 1085 G CA -0.848 44.209 45.100 -0.071 0.000 0.982 1085 G HN 1.100 nan 8.290 nan 0.000 0.583 1086 I N -2.096 118.423 120.570 -0.085 0.000 3.206 1086 I HA 0.737 4.907 4.170 0.000 0.000 0.313 1086 I C -0.333 175.715 176.117 -0.116 0.000 1.103 1086 I CA -1.401 59.848 61.300 -0.085 0.000 0.985 1086 I CB 2.371 40.323 38.000 -0.080 0.000 1.240 1086 I HN 0.366 nan 8.210 nan 0.000 0.464 1087 E N 2.306 122.440 120.200 -0.110 0.000 2.104 1087 E HA 0.151 4.501 4.350 0.000 0.000 0.278 1087 E C -0.924 175.550 176.600 -0.211 0.000 1.127 1087 E CA -0.047 56.267 56.400 -0.144 0.000 0.897 1087 E CB 0.464 30.109 29.700 -0.092 0.000 1.043 1087 E HN 0.443 nan 8.360 nan 0.000 0.410 1088 E N 1.471 121.456 120.200 -0.357 0.000 2.313 1088 E HA 0.368 4.718 4.350 0.000 0.000 0.272 1088 E C 0.197 176.462 176.600 -0.558 0.000 1.038 1088 E CA -0.517 55.615 56.400 -0.447 0.000 0.863 1088 E CB 1.455 30.852 29.700 -0.505 0.000 1.060 1088 E HN 0.498 nan 8.360 nan 0.000 0.402 1089 G N 0.373 108.999 108.800 -0.290 0.000 2.820 1089 G HA2 0.557 4.517 3.960 0.000 0.000 0.291 1089 G HA3 0.557 4.517 3.960 0.000 0.000 0.291 1089 G C -1.353 173.632 174.900 0.143 0.000 1.323 1089 G CA -0.389 44.676 45.100 -0.059 0.000 1.055 1089 G HN 0.618 nan 8.290 nan 0.000 0.520 1090 C N -0.249 119.224 119.300 0.288 0.000 3.146 1090 C HA 0.341 4.801 4.460 0.000 0.000 0.405 1090 C C 1.306 176.408 174.990 0.187 0.000 1.012 1090 C CA -0.661 58.567 59.018 0.349 0.000 1.217 1090 C CB 0.072 28.203 27.740 0.650 0.000 1.599 1090 C HN 0.717 nan 8.230 nan 0.000 0.567 1091 L N 2.977 124.273 121.223 0.122 0.000 2.275 1091 L HA -0.017 4.323 4.340 0.000 0.000 0.215 1091 L C 2.209 179.099 176.870 0.034 0.000 1.119 1091 L CA 1.342 56.217 54.840 0.059 0.000 0.790 1091 L CB -0.227 41.861 42.059 0.050 0.000 0.919 1091 L HN 0.787 nan 8.230 nan 0.000 0.443 1092 S N -0.362 115.383 115.700 0.075 0.000 2.562 1092 S HA 0.204 4.674 4.470 0.000 0.000 0.221 1092 S C 0.975 175.545 174.600 -0.050 0.000 0.975 1092 S CA 0.425 58.666 58.200 0.069 0.000 0.918 1092 S CB 0.102 63.368 63.200 0.110 0.000 0.772 1092 S HN 0.269 nan 8.310 nan 0.000 0.531 1093 I N 2.585 123.125 120.570 -0.050 0.000 2.862 1093 I HA 0.243 4.413 4.170 0.000 0.000 0.285 1093 I C -2.806 173.272 176.117 -0.064 0.000 1.339 1093 I CA -2.163 59.086 61.300 -0.085 0.000 1.002 1093 I CB 1.304 39.240 38.000 -0.106 0.000 1.618 1093 I HN -0.168 nan 8.210 nan 0.000 0.593 1094 P HA 0.037 nan 4.420 nan 0.000 0.263 1094 P C 0.206 177.485 177.300 -0.034 0.000 1.195 1094 P CA 0.750 63.767 63.100 -0.138 0.000 0.762 1094 P CB 0.651 32.198 31.700 -0.255 0.000 0.799 1095 E N -1.176 119.030 120.200 0.011 0.000 3.801 1095 E HA -0.193 4.157 4.350 0.000 0.000 0.319 1095 E C -0.115 176.518 176.600 0.055 0.000 0.784 1095 E CA 0.809 57.226 56.400 0.029 0.000 1.183 1095 E CB -0.849 28.861 29.700 0.016 0.000 1.601 1095 E HN 0.578 nan 8.360 nan 0.000 0.441 1096 Q N 0.425 120.283 119.800 0.097 0.000 2.245 1096 Q HA 0.566 4.906 4.340 0.000 0.000 0.256 1096 Q C -0.068 176.074 176.000 0.236 0.000 0.942 1096 Q CA -0.053 55.844 55.803 0.156 0.000 0.896 1096 Q CB 1.628 30.465 28.738 0.166 0.000 1.272 1096 Q HN 0.138 nan 8.270 nan 0.000 0.442 1097 R N 0.197 120.798 120.500 0.169 0.000 2.673 1097 R HA 0.892 5.232 4.340 0.000 0.000 0.281 1097 R C -1.304 175.021 176.300 0.041 0.000 0.991 1097 R CA -0.784 55.340 56.100 0.040 0.000 0.896 1097 R CB 2.301 32.588 30.300 -0.023 0.000 1.201 1097 R HN 0.703 nan 8.270 nan 0.000 0.457 1098 A N 2.442 125.187 122.820 -0.125 0.000 2.566 1098 A HA 0.376 4.696 4.320 0.000 0.000 0.297 1098 A C -1.543 175.963 177.584 -0.130 0.000 1.059 1098 A CA -0.705 51.323 52.037 -0.015 0.000 0.691 1098 A CB 1.438 20.578 19.000 0.233 0.000 1.282 1098 A HN 0.696 nan 8.150 nan 0.000 0.401 1099 L N 2.166 123.353 121.223 -0.059 0.000 2.416 1099 L HA 0.625 4.965 4.340 0.000 0.000 0.272 1099 L C -0.933 175.904 176.870 -0.054 0.000 1.161 1099 L CA -0.042 54.753 54.840 -0.075 0.000 0.845 1099 L CB 0.813 42.845 42.059 -0.045 0.000 1.119 1099 L HN 0.519 nan 8.230 nan 0.000 0.464 1100 V N 5.694 125.543 119.914 -0.108 0.000 2.760 1100 V HA 0.428 4.548 4.120 0.000 0.000 0.309 1100 V C -2.279 173.696 176.094 -0.198 0.000 1.077 1100 V CA -1.477 60.730 62.300 -0.154 0.000 0.910 1100 V CB 2.216 33.907 31.823 -0.218 0.000 1.008 1100 V HN 0.711 nan 8.190 nan 0.000 0.424 1101 P HA 0.404 nan 4.420 nan 0.000 0.276 1101 P C -0.836 176.337 177.300 -0.212 0.000 1.243 1101 P CA -0.245 62.762 63.100 -0.156 0.000 0.768 1101 P CB 0.467 32.120 31.700 -0.079 0.000 0.856 1102 R N 1.820 122.240 120.500 -0.134 0.000 2.867 1102 R HA 0.741 5.081 4.340 0.000 0.000 0.268 1102 R C -0.392 175.874 176.300 -0.058 0.000 1.014 1102 R CA -1.233 54.803 56.100 -0.108 0.000 0.946 1102 R CB 1.693 31.936 30.300 -0.096 0.000 1.208 1102 R HN 0.440 nan 8.270 nan 0.000 0.477 1103 A N 0.590 123.387 122.820 -0.038 0.000 2.407 1103 A HA 0.072 4.393 4.320 0.000 0.000 0.248 1103 A C 1.140 178.712 177.584 -0.020 0.000 1.082 1103 A CA 0.034 52.059 52.037 -0.021 0.000 0.785 1103 A CB 0.281 19.275 19.000 -0.010 0.000 1.020 1103 A HN 0.881 nan 8.150 nan 0.000 0.489 1104 E N 0.923 121.114 120.200 -0.015 0.000 2.112 1104 E HA -0.033 4.318 4.350 0.000 0.000 0.190 1104 E C 0.037 176.633 176.600 -0.007 0.000 0.979 1104 E CA 0.838 57.230 56.400 -0.014 0.000 0.814 1104 E CB 0.059 29.752 29.700 -0.011 0.000 0.762 1104 E HN 0.577 nan 8.360 nan 0.000 0.460 1105 K N 0.444 120.842 120.400 -0.004 0.000 2.375 1105 K HA 0.496 4.816 4.320 0.000 0.000 0.249 1105 K C -1.453 175.149 176.600 0.003 0.000 0.942 1105 K CA -0.797 55.490 56.287 0.002 0.000 0.806 1105 K CB 2.812 35.314 32.500 0.003 0.000 1.227 1105 K HN -0.107 nan 8.250 nan 0.000 0.430 1106 V N 1.886 121.805 119.914 0.007 0.000 2.851 1106 V HA 0.328 4.448 4.120 0.000 0.000 0.307 1106 V C -1.238 174.862 176.094 0.010 0.000 1.129 1106 V CA -0.818 61.486 62.300 0.007 0.000 0.932 1106 V CB 2.413 34.241 31.823 0.009 0.000 1.024 1106 V HN 0.643 nan 8.190 nan 0.000 0.426 1107 K N 6.056 126.458 120.400 0.003 0.000 2.450 1107 K HA 0.690 5.010 4.320 0.000 0.000 0.257 1107 K C -1.100 175.491 176.600 -0.016 0.000 0.953 1107 K CA -0.495 55.792 56.287 0.001 0.000 0.844 1107 K CB 1.559 34.059 32.500 0.000 0.000 1.103 1107 K HN 0.739 nan 8.250 nan 0.000 0.429 1108 I N -0.047 120.505 120.570 -0.030 0.000 2.846 1108 I HA 0.626 4.796 4.170 0.000 0.000 0.307 1108 I C -0.950 175.083 176.117 -0.141 0.000 1.053 1108 I CA -1.229 60.028 61.300 -0.072 0.000 1.050 1108 I CB 2.116 40.074 38.000 -0.071 0.000 1.239 1108 I HN 0.490 nan 8.210 nan 0.000 0.439 1109 R N 2.970 123.364 120.500 -0.177 0.000 2.637 1109 R HA 0.902 5.242 4.340 0.000 0.000 0.291 1109 R C -1.245 174.840 176.300 -0.358 0.000 0.963 1109 R CA -0.439 55.498 56.100 -0.272 0.000 0.901 1109 R CB 1.949 32.155 30.300 -0.157 0.000 1.160 1109 R HN 1.034 nan 8.270 nan 0.000 0.457 1110 A N 3.752 126.196 122.820 -0.627 0.000 2.588 1110 A HA 0.532 4.852 4.320 0.000 0.000 0.290 1110 A C -1.665 175.701 177.584 -0.364 0.000 1.136 1110 A CA -0.828 50.914 52.037 -0.493 0.000 0.681 1110 A CB 1.214 19.917 19.000 -0.495 0.000 1.282 1110 A HN 0.585 nan 8.150 nan 0.000 0.421 1111 L N 1.543 122.736 121.223 -0.050 0.000 2.325 1111 L HA 0.421 4.761 4.340 0.000 0.000 0.279 1111 L C 0.040 177.118 176.870 0.348 0.000 1.054 1111 L CA -0.940 53.986 54.840 0.143 0.000 0.804 1111 L CB 1.281 43.391 42.059 0.084 0.000 1.200 1111 L HN 0.965 nan 8.230 nan 0.000 0.436 1112 D N 1.370 122.005 120.400 0.392 0.000 2.469 1112 D HA 0.060 4.700 4.640 0.000 0.000 0.278 1112 D C 0.940 177.328 176.300 0.146 0.000 1.231 1112 D CA -0.515 53.640 54.000 0.258 0.000 1.075 1112 D CB 0.522 41.356 40.800 0.057 0.000 1.121 1112 D HN 0.368 nan 8.370 nan 0.000 0.571 1113 R N -0.959 119.601 120.500 0.101 0.000 2.193 1113 R HA -0.093 4.247 4.340 0.000 0.000 0.229 1113 R C 0.395 176.734 176.300 0.066 0.000 1.110 1113 R CA 1.066 57.219 56.100 0.088 0.000 0.988 1113 R CB -0.035 30.318 30.300 0.089 0.000 0.871 1113 R HN 0.403 nan 8.270 nan 0.000 0.458 1114 D N -1.156 119.278 120.400 0.057 0.000 2.350 1114 D HA 0.082 4.722 4.640 0.000 0.000 0.213 1114 D C 0.874 177.207 176.300 0.054 0.000 1.031 1114 D CA 0.999 55.027 54.000 0.046 0.000 0.861 1114 D CB 0.781 41.602 40.800 0.034 0.000 0.926 1114 D HN 0.469 nan 8.370 nan 0.000 0.520 1115 G N 1.234 110.077 108.800 0.072 0.000 2.136 1115 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 1115 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 1115 G C 0.194 175.141 174.900 0.078 0.000 0.989 1115 G CA -0.171 44.972 45.100 0.070 0.000 0.682 1115 G HN 0.085 nan 8.290 nan 0.000 0.522 1116 K N 0.836 121.295 120.400 0.099 0.000 2.183 1116 K HA 0.494 4.814 4.320 0.000 0.000 0.274 1116 K C -2.478 174.229 176.600 0.178 0.000 1.009 1116 K CA -2.160 54.191 56.287 0.107 0.000 0.888 1116 K CB 1.674 34.226 32.500 0.086 0.000 1.078 1116 K HN 0.088 nan 8.250 nan 0.000 0.459 1117 P HA 0.199 nan 4.420 nan 0.000 0.271 1117 P C -0.776 176.664 177.300 0.234 0.000 1.218 1117 P CA -0.196 62.976 63.100 0.119 0.000 0.780 1117 P CB 0.288 32.015 31.700 0.044 0.000 0.901 1118 F N -1.623 118.337 119.950 0.017 0.000 2.668 1118 F HA 0.647 5.174 4.527 0.000 0.000 0.309 1118 F C -0.973 174.837 175.800 0.016 0.000 1.117 1118 F CA -1.233 56.777 58.000 0.017 0.000 0.951 1118 F CB 1.429 40.440 39.000 0.019 0.000 1.323 1118 F HN 0.159 nan 8.300 nan 0.000 0.451 1119 E N 1.504 121.774 120.200 0.118 0.000 2.207 1119 E HA 0.678 5.028 4.350 0.000 0.000 0.270 1119 E C -1.949 174.748 176.600 0.162 0.000 0.927 1119 E CA -1.214 55.193 56.400 0.012 0.000 0.799 1119 E CB 2.795 32.506 29.700 0.019 0.000 1.172 1119 E HN 0.681 nan 8.360 nan 0.000 0.404 1120 L N 1.614 122.893 121.223 0.092 0.000 2.470 1120 L HA 0.352 4.692 4.340 0.000 0.000 0.268 1120 L C -1.433 175.481 176.870 0.074 0.000 0.964 1120 L CA -0.211 54.720 54.840 0.151 0.000 0.839 1120 L CB 1.894 44.114 42.059 0.269 0.000 1.276 1120 L HN 0.455 nan 8.230 nan 0.000 0.403 1121 E N 3.872 124.111 120.200 0.065 0.000 2.175 1121 E HA 0.774 5.124 4.350 0.000 0.000 0.278 1121 E C -0.947 175.679 176.600 0.044 0.000 0.969 1121 E CA -0.726 55.700 56.400 0.042 0.000 0.796 1121 E CB 1.803 31.522 29.700 0.032 0.000 1.104 1121 E HN 0.770 nan 8.360 nan 0.000 0.395 1122 A N 3.271 126.112 122.820 0.035 0.000 2.435 1122 A HA 0.604 4.924 4.320 0.000 0.000 0.304 1122 A C -1.221 176.375 177.584 0.020 0.000 1.064 1122 A CA -0.831 51.225 52.037 0.033 0.000 0.727 1122 A CB 1.316 20.340 19.000 0.040 0.000 1.284 1122 A HN 0.679 nan 8.150 nan 0.000 0.415 1123 D N -0.226 120.183 120.400 0.015 0.000 2.801 1123 D HA 0.760 5.400 4.640 0.000 0.000 0.277 1123 D C 0.695 176.997 176.300 0.004 0.000 1.125 1123 D CA 0.150 54.154 54.000 0.007 0.000 1.102 1123 D CB -0.027 40.776 40.800 0.005 0.000 1.400 1123 D HN 1.784 nan 8.370 nan 0.000 0.601 1124 G N -0.715 108.083 108.800 -0.003 0.000 2.569 1124 G HA2 -0.298 3.662 3.960 0.000 0.000 0.259 1124 G HA3 -0.298 3.662 3.960 0.000 0.000 0.259 1124 G C 0.754 175.647 174.900 -0.011 0.000 1.263 1124 G CA 0.123 45.219 45.100 -0.007 0.000 0.928 1124 G HN 0.708 nan 8.290 nan 0.000 0.572 1125 L N -0.266 120.949 121.223 -0.013 0.000 2.043 1125 L HA -0.077 4.263 4.340 0.000 0.000 0.212 1125 L C 3.008 179.871 176.870 -0.012 0.000 1.075 1125 L CA 2.287 57.116 54.840 -0.019 0.000 0.752 1125 L CB -0.456 41.593 42.059 -0.018 0.000 0.891 1125 L HN 0.604 nan 8.230 nan 0.000 0.432 1126 L N -0.684 120.541 121.223 0.003 0.000 2.046 1126 L HA -0.221 4.119 4.340 0.000 0.000 0.208 1126 L C 2.705 179.587 176.870 0.019 0.000 1.077 1126 L CA 1.585 56.436 54.840 0.017 0.000 0.747 1126 L CB -0.462 41.615 42.059 0.030 0.000 0.896 1126 L HN 0.320 nan 8.230 nan 0.000 0.432 1127 A N 0.154 122.982 122.820 0.013 0.000 1.902 1127 A HA -0.233 4.087 4.320 0.000 0.000 0.217 1127 A C 2.087 179.675 177.584 0.007 0.000 1.181 1127 A CA 1.716 53.760 52.037 0.012 0.000 0.623 1127 A CB -0.656 18.347 19.000 0.005 0.000 0.818 1127 A HN 0.462 nan 8.150 nan 0.000 0.443 1128 I N -0.724 119.842 120.570 -0.007 0.000 2.226 1128 I HA -0.322 3.848 4.170 0.000 0.000 0.245 1128 I C 2.512 178.634 176.117 0.007 0.000 1.100 1128 I CA 1.164 62.455 61.300 -0.016 0.000 1.374 1128 I CB -0.392 37.583 38.000 -0.042 0.000 1.057 1128 I HN 0.391 nan 8.210 nan 0.000 0.413 1129 C N 0.637 119.934 119.300 -0.005 0.000 2.429 1129 C HA -0.127 4.333 4.460 0.000 0.000 0.277 1129 C C 2.717 177.743 174.990 0.060 0.000 1.262 1129 C CA 0.525 59.541 59.018 -0.004 0.000 1.733 1129 C CB -0.798 26.929 27.740 -0.022 0.000 2.010 1129 C HN 0.429 nan 8.230 nan 0.000 0.483 1130 I N 0.595 121.197 120.570 0.053 0.000 2.208 1130 I HA -0.297 3.873 4.170 0.000 0.000 0.245 1130 I C 2.660 178.821 176.117 0.074 0.000 1.097 1130 I CA 1.675 63.013 61.300 0.063 0.000 1.363 1130 I CB -0.565 37.464 38.000 0.049 0.000 1.051 1130 I HN 0.488 nan 8.210 nan 0.000 0.413 1131 Q N -0.570 119.268 119.800 0.063 0.000 2.079 1131 Q HA -0.255 4.085 4.340 0.000 0.000 0.200 1131 Q C 2.119 178.170 176.000 0.086 0.000 0.974 1131 Q CA 1.714 57.550 55.803 0.055 0.000 0.840 1131 Q CB -0.334 28.417 28.738 0.022 0.000 0.898 1131 Q HN 0.599 nan 8.270 nan 0.000 0.430 1132 H N 0.610 119.679 119.070 -0.003 0.000 2.319 1132 H HA -0.130 4.426 4.556 0.000 0.000 0.299 1132 H C 1.783 177.126 175.328 0.026 0.000 1.092 1132 H CA 1.548 57.597 56.048 0.002 0.000 1.302 1132 H CB 0.398 30.169 29.762 0.014 0.000 1.373 1132 H HN 0.095 nan 8.280 nan 0.000 0.497 1133 E N 0.326 120.721 120.200 0.325 0.000 2.107 1133 E HA -0.127 4.223 4.350 0.000 0.000 0.191 1133 E C 2.356 179.065 176.600 0.182 0.000 0.982 1133 E CA 1.014 57.606 56.400 0.320 0.000 0.809 1133 E CB -0.200 29.625 29.700 0.209 0.000 0.756 1133 E HN 0.650 nan 8.360 nan 0.000 0.459 1134 M N 0.699 120.363 119.600 0.107 0.000 2.213 1134 M HA -0.153 4.327 4.480 0.000 0.000 0.263 1134 M C 1.517 177.845 176.300 0.046 0.000 1.062 1134 M CA 1.086 56.427 55.300 0.068 0.000 1.105 1134 M CB -0.207 32.421 32.600 0.046 0.000 1.385 1134 M HN -0.101 nan 8.290 nan 0.000 0.417 1135 D N -0.260 120.144 120.400 0.007 0.000 2.123 1135 D HA -0.172 4.468 4.640 0.000 0.000 0.196 1135 D C 1.938 178.198 176.300 -0.067 0.000 0.992 1135 D CA 1.197 55.168 54.000 -0.048 0.000 0.833 1135 D CB -0.405 40.331 40.800 -0.107 0.000 0.954 1135 D HN 0.357 nan 8.370 nan 0.000 0.455 1136 H N 0.108 119.177 119.070 -0.002 0.000 2.390 1136 H HA -0.080 4.476 4.556 0.000 0.000 0.298 1136 H C 2.222 177.565 175.328 0.024 0.000 1.106 1136 H CA 0.777 56.830 56.048 0.007 0.000 1.297 1136 H CB -0.340 29.439 29.762 0.027 0.000 1.375 1136 H HN 0.230 nan 8.280 nan 0.000 0.509 1137 L N 0.851 122.162 121.223 0.147 0.000 2.376 1137 L HA -0.064 4.276 4.340 0.000 0.000 0.219 1137 L C 1.813 178.725 176.870 0.070 0.000 1.133 1137 L CA 0.597 55.496 54.840 0.100 0.000 0.816 1137 L CB -0.012 42.090 42.059 0.071 0.000 0.933 1137 L HN 0.124 nan 8.230 nan 0.000 0.449 1138 V N -4.017 115.926 119.914 0.049 0.000 3.121 1138 V HA 0.543 4.663 4.120 0.000 0.000 0.344 1138 V C 1.086 177.186 176.094 0.011 0.000 1.390 1138 V CA 0.147 62.461 62.300 0.024 0.000 1.177 1138 V CB -0.220 31.609 31.823 0.009 0.000 1.163 1138 V HN 0.391 nan 8.190 nan 0.000 0.484 1139 G N 0.635 109.455 108.800 0.033 0.000 2.147 1139 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 1139 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 1139 G C 0.048 174.935 174.900 -0.022 0.000 1.005 1139 G CA 0.507 45.619 45.100 0.021 0.000 0.713 1139 G HN 0.643 nan 8.290 nan 0.000 0.515 1140 K N -0.405 119.962 120.400 -0.055 0.000 2.138 1140 K HA 0.758 5.078 4.320 0.000 0.000 0.263 1140 K C 0.187 176.671 176.600 -0.193 0.000 0.965 1140 K CA -0.629 55.589 56.287 -0.115 0.000 0.868 1140 K CB 1.606 34.041 32.500 -0.108 0.000 1.083 1140 K HN 0.178 nan 8.250 nan 0.000 0.443 1141 L N 2.753 123.870 121.223 -0.177 0.000 2.341 1141 L HA 0.357 4.697 4.340 0.000 0.000 0.267 1141 L C 1.062 177.878 176.870 -0.091 0.000 1.009 1141 L CA -0.814 53.896 54.840 -0.217 0.000 0.819 1141 L CB 0.960 42.907 42.059 -0.186 0.000 1.323 1141 L HN 0.696 nan 8.230 nan 0.000 0.425 1142 F N 1.085 120.989 119.950 -0.076 0.000 2.333 1142 F HA -0.172 4.355 4.527 0.000 0.000 0.300 1142 F C 2.009 177.921 175.800 0.187 0.000 1.083 1142 F CA 1.135 59.199 58.000 0.107 0.000 1.395 1142 F CB -0.636 38.393 39.000 0.049 0.000 1.056 1142 F HN 0.534 nan 8.300 nan 0.000 0.529 1143 M N -0.457 118.966 119.600 -0.295 0.000 2.476 1143 M HA -0.015 4.466 4.480 0.000 0.000 0.262 1143 M C 0.722 176.998 176.300 -0.039 0.000 1.079 1143 M CA 1.607 56.804 55.300 -0.171 0.000 1.104 1143 M CB -0.803 31.584 32.600 -0.356 0.000 1.409 1143 M HN -0.079 nan 8.290 nan 0.000 0.467 1144 D N 0.626 120.975 120.400 -0.084 0.000 2.310 1144 D HA -0.097 4.543 4.640 0.000 0.000 0.212 1144 D C 1.222 177.379 176.300 -0.237 0.000 0.965 1144 D CA 1.286 55.167 54.000 -0.198 0.000 0.879 1144 D CB -0.353 40.249 40.800 -0.330 0.000 0.921 1144 D HN 0.584 nan 8.370 nan 0.000 0.510 1145 Y N 0.085 120.393 120.300 0.013 0.000 2.511 1145 Y HA 0.171 4.721 4.550 -0.000 0.000 0.279 1145 Y C 1.192 177.111 175.900 0.032 0.000 1.157 1145 Y CA 0.037 58.153 58.100 0.028 0.000 1.300 1145 Y CB 0.181 38.672 38.460 0.052 0.000 1.052 1145 Y HN -0.142 nan 8.280 nan 0.000 0.529 1146 L N -0.963 120.347 121.223 0.145 0.000 2.376 1146 L HA 0.393 4.733 4.340 0.000 0.000 0.267 1146 L C 0.704 177.605 176.870 0.051 0.000 1.035 1146 L CA -1.266 53.640 54.840 0.109 0.000 0.800 1146 L CB 0.819 42.948 42.059 0.116 0.000 1.290 1146 L HN -0.090 nan 8.230 nan 0.000 0.462 1147 S N -0.724 115.002 115.700 0.043 0.000 2.593 1147 S HA 0.174 4.644 4.470 0.000 0.000 0.269 1147 S C -1.978 172.628 174.600 0.011 0.000 1.334 1147 S CA -0.931 57.283 58.200 0.023 0.000 1.015 1147 S CB 0.840 64.054 63.200 0.023 0.000 0.912 1147 S HN 0.391 nan 8.310 nan 0.000 0.541 1148 P HA -0.082 nan 4.420 nan 0.000 0.218 1148 P C 1.317 178.616 177.300 -0.003 0.000 1.146 1148 P CA 0.617 63.713 63.100 -0.007 0.000 0.813 1148 P CB 0.068 31.763 31.700 -0.009 0.000 0.778 1149 L N -1.271 119.955 121.223 0.004 0.000 2.209 1149 L HA 0.017 4.357 4.340 0.000 0.000 0.207 1149 L C 1.930 178.806 176.870 0.010 0.000 1.094 1149 L CA 1.728 56.571 54.840 0.006 0.000 0.790 1149 L CB -1.048 41.015 42.059 0.008 0.000 0.932 1149 L HN -0.139 nan 8.230 nan 0.000 0.447 1150 K N -0.180 120.231 120.400 0.018 0.000 2.097 1150 K HA -0.129 4.191 4.320 0.000 0.000 0.205 1150 K C 2.106 178.715 176.600 0.016 0.000 1.050 1150 K CA 1.111 57.414 56.287 0.027 0.000 0.938 1150 K CB -0.056 32.472 32.500 0.046 0.000 0.718 1150 K HN 0.331 nan 8.250 nan 0.000 0.442 1151 Q N -0.031 119.771 119.800 0.003 0.000 2.084 1151 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 1151 Q C 2.173 178.159 176.000 -0.023 0.000 0.978 1151 Q CA 1.434 57.225 55.803 -0.021 0.000 0.844 1151 Q CB -0.074 28.645 28.738 -0.031 0.000 0.898 1151 Q HN 0.423 nan 8.270 nan 0.000 0.426 1152 Q N 0.193 119.985 119.800 -0.013 0.000 2.119 1152 Q HA -0.146 4.194 4.340 0.000 0.000 0.201 1152 Q C 2.106 178.102 176.000 -0.006 0.000 0.972 1152 Q CA 0.938 56.735 55.803 -0.011 0.000 0.847 1152 Q CB -0.043 28.691 28.738 -0.006 0.000 0.903 1152 Q HN 0.205 nan 8.270 nan 0.000 0.433 1153 R N 0.476 120.977 120.500 0.001 0.000 2.081 1153 R HA -0.110 4.230 4.340 0.000 0.000 0.235 1153 R C 2.088 178.392 176.300 0.006 0.000 1.131 1153 R CA 1.154 57.259 56.100 0.007 0.000 0.960 1153 R CB -0.097 30.213 30.300 0.016 0.000 0.856 1153 R HN 0.231 nan 8.270 nan 0.000 0.436 1154 I N -0.075 120.496 120.570 0.001 0.000 2.202 1154 I HA -0.258 3.912 4.170 0.000 0.000 0.242 1154 I C 2.722 178.825 176.117 -0.023 0.000 1.091 1154 I CA 1.066 62.361 61.300 -0.008 0.000 1.368 1154 I CB -0.279 37.703 38.000 -0.031 0.000 1.058 1154 I HN 0.225 nan 8.210 nan 0.000 0.410 1155 R N 0.684 121.167 120.500 -0.029 0.000 2.091 1155 R HA -0.217 4.123 4.340 0.000 0.000 0.238 1155 R C 2.284 178.578 176.300 -0.010 0.000 1.136 1155 R CA 1.687 57.772 56.100 -0.025 0.000 0.959 1155 R CB -0.091 30.194 30.300 -0.025 0.000 0.856 1155 R HN 0.468 nan 8.270 nan 0.000 0.437 1156 Q N -0.123 119.674 119.800 -0.005 0.000 2.079 1156 Q HA -0.140 4.201 4.340 0.000 0.000 0.200 1156 Q C 2.021 178.025 176.000 0.006 0.000 0.974 1156 Q CA 1.444 57.248 55.803 0.002 0.000 0.840 1156 Q CB 0.059 28.799 28.738 0.003 0.000 0.898 1156 Q HN 0.289 nan 8.270 nan 0.000 0.430 1157 K N 0.037 120.440 120.400 0.006 0.000 2.097 1157 K HA -0.115 4.205 4.320 0.000 0.000 0.206 1157 K C 2.044 178.648 176.600 0.007 0.000 1.049 1157 K CA 1.219 57.512 56.287 0.009 0.000 0.933 1157 K CB -0.002 32.506 32.500 0.013 0.000 0.717 1157 K HN 0.032 nan 8.250 nan 0.000 0.442 1158 V N 1.680 121.594 119.914 0.000 0.000 2.379 1158 V HA -0.185 3.935 4.120 0.000 0.000 0.245 1158 V C 1.943 178.052 176.094 0.025 0.000 1.044 1158 V CA 1.623 63.922 62.300 -0.002 0.000 1.036 1158 V CB -0.354 31.456 31.823 -0.023 0.000 0.664 1158 V HN 0.307 nan 8.190 nan 0.000 0.453 1159 E N 0.198 120.412 120.200 0.022 0.000 2.110 1159 E HA -0.280 4.070 4.350 0.000 0.000 0.193 1159 E C 2.213 178.829 176.600 0.028 0.000 0.988 1159 E CA 1.395 57.813 56.400 0.029 0.000 0.804 1159 E CB -0.121 29.590 29.700 0.018 0.000 0.745 1159 E HN 0.556 nan 8.360 nan 0.000 0.458 1160 K N 1.247 121.660 120.400 0.022 0.000 2.025 1160 K HA -0.143 4.177 4.320 0.000 0.000 0.207 1160 K C 2.192 178.808 176.600 0.027 0.000 1.049 1160 K CA 0.825 57.124 56.287 0.021 0.000 0.933 1160 K CB -0.114 32.395 32.500 0.016 0.000 0.714 1160 K HN 0.026 nan 8.250 nan 0.000 0.438 1161 L N 1.147 122.387 121.223 0.029 0.000 2.043 1161 L HA -0.273 4.067 4.340 0.000 0.000 0.212 1161 L C 1.992 178.893 176.870 0.052 0.000 1.075 1161 L CA 1.619 56.481 54.840 0.035 0.000 0.752 1161 L CB -0.345 41.731 42.059 0.030 0.000 0.891 1161 L HN 0.322 nan 8.230 nan 0.000 0.432 1162 D N -0.847 119.593 120.400 0.066 0.000 2.120 1162 D HA -0.091 4.549 4.640 0.000 0.000 0.202 1162 D C 2.326 178.654 176.300 0.046 0.000 0.972 1162 D CA 0.874 54.921 54.000 0.079 0.000 0.837 1162 D CB -0.087 40.779 40.800 0.110 0.000 0.989 1162 D HN 0.160 nan 8.370 nan 0.000 0.469 1163 R N -0.110 120.411 120.500 0.035 0.000 2.103 1163 R HA -0.095 4.245 4.340 0.000 0.000 0.242 1163 R C 0.529 176.842 176.300 0.022 0.000 1.142 1163 R CA 0.716 56.830 56.100 0.023 0.000 0.960 1163 R CB -0.276 30.035 30.300 0.019 0.000 0.858 1163 R HN 0.105 nan 8.270 nan 0.000 0.439 1164 L N 1.068 122.305 121.223 0.024 0.000 2.796 1164 L HA 0.146 4.486 4.340 0.000 0.000 0.235 1164 L C 0.661 177.546 176.870 0.026 0.000 1.344 1164 L CA 0.619 55.472 54.840 0.022 0.000 1.245 1164 L CB 0.850 42.920 42.059 0.020 0.000 1.556 1164 L HN -0.047 nan 8.230 nan 0.000 0.423 1165 K N 0.100 120.515 120.400 0.026 0.000 2.782 1165 K HA 0.501 4.821 4.320 0.000 0.000 0.193 1165 K C -0.125 176.488 176.600 0.022 0.000 1.592 1165 K CA 0.607 56.912 56.287 0.030 0.000 1.247 1165 K CB 0.896 33.423 32.500 0.044 0.000 1.691 1165 K HN 0.091 nan 8.250 nan 0.000 0.605 1166 A N 2.149 124.979 122.820 0.018 0.000 2.335 1166 A HA 0.709 5.029 4.320 0.000 0.000 0.304 1166 A C -0.715 176.874 177.584 0.009 0.000 1.118 1166 A CA -0.832 51.212 52.037 0.011 0.000 0.757 1166 A CB 0.828 19.832 19.000 0.007 0.000 1.188 1166 A HN 0.076 nan 8.150 nan 0.000 0.460 1167 R N 1.139 121.644 120.500 0.008 0.000 2.531 1167 R HA 0.725 5.065 4.340 0.000 0.000 0.260 1167 R C 0.644 176.947 176.300 0.004 0.000 1.144 1167 R CA 0.022 56.125 56.100 0.006 0.000 1.171 1167 R CB 0.313 30.616 30.300 0.006 0.000 1.199 1167 R HN 0.761 nan 8.270 nan 0.000 0.594 1168 A N 0.000 122.822 122.820 0.003 0.000 2.254 1168 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1168 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1168 A CB 0.000 19.001 19.000 0.001 0.000 0.831 1168 A HN 0.000 nan 8.150 nan 0.000 0.486