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 1bs8_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 0.000 174.619 174.600 0.031 0.000 1.055 1001 S CA 0.000 58.217 58.200 0.029 0.000 1.107 1001 S CB 0.000 63.211 63.200 0.017 0.000 0.593 1002 V N 3.027 122.958 119.914 0.028 0.000 2.461 1002 V HA 0.392 4.512 4.120 0.000 0.000 0.275 1002 V C -0.003 176.096 176.094 0.008 0.000 1.047 1002 V CA -0.384 61.931 62.300 0.025 0.000 0.955 1002 V CB 0.473 32.315 31.823 0.032 0.000 0.988 1002 V HN 0.685 nan 8.190 nan 0.000 0.471 1003 L N 3.639 124.861 121.223 -0.003 0.000 2.375 1003 L HA 0.485 4.825 4.340 0.000 0.000 0.268 1003 L C 0.423 177.280 176.870 -0.023 0.000 1.058 1003 L CA -0.522 54.307 54.840 -0.018 0.000 0.803 1003 L CB 0.879 42.919 42.059 -0.032 0.000 1.212 1003 L HN 0.575 nan 8.230 nan 0.000 0.451 1004 Q N 1.265 121.046 119.800 -0.033 0.000 2.297 1004 Q HA 0.210 4.550 4.340 0.000 0.000 0.267 1004 Q C -1.090 174.876 176.000 -0.056 0.000 1.006 1004 Q CA -0.356 55.419 55.803 -0.048 0.000 0.896 1004 Q CB 1.342 30.044 28.738 -0.059 0.000 1.186 1004 Q HN 0.407 nan 8.270 nan 0.000 0.392 1005 V N 6.195 126.078 119.914 -0.052 0.000 2.461 1005 V HA 0.184 4.304 4.120 0.000 0.000 0.275 1005 V C 0.425 176.474 176.094 -0.075 0.000 1.047 1005 V CA -0.388 61.895 62.300 -0.027 0.000 0.955 1005 V CB 0.916 32.772 31.823 0.055 0.000 0.988 1005 V HN 0.696 nan 8.190 nan 0.000 0.471 1006 L N 5.888 127.090 121.223 -0.035 0.000 2.426 1006 L HA 0.362 4.702 4.340 0.000 0.000 0.271 1006 L C 0.289 177.244 176.870 0.142 0.000 1.169 1006 L CA 0.031 54.856 54.840 -0.025 0.000 0.836 1006 L CB -0.046 42.016 42.059 0.006 0.000 1.112 1006 L HN 0.667 nan 8.230 nan 0.000 0.465 1007 H N 1.986 121.058 119.070 0.004 0.000 2.651 1007 H HA 0.468 5.024 4.556 0.000 0.000 0.353 1007 H C -0.121 175.210 175.328 0.005 0.000 1.178 1007 H CA -1.246 54.808 56.048 0.010 0.000 1.224 1007 H CB 2.198 31.968 29.762 0.013 0.000 1.702 1007 H HN 0.550 nan 8.280 nan 0.000 0.550 1008 I N 0.610 121.255 120.570 0.124 0.000 2.692 1008 I HA 0.148 4.318 4.170 0.000 0.000 0.284 1008 I C -2.045 174.107 176.117 0.059 0.000 1.159 1008 I CA -1.702 59.630 61.300 0.053 0.000 1.423 1008 I CB 0.663 38.661 38.000 -0.002 0.000 1.380 1008 I HN 0.451 nan 8.210 nan 0.000 0.580 1009 P HA 0.157 nan 4.420 nan 0.000 0.250 1009 P C -0.462 176.846 177.300 0.014 0.000 1.808 1009 P CA -0.172 62.937 63.100 0.014 0.000 1.117 1009 P CB -0.016 31.686 31.700 0.003 0.000 1.602 1010 D N 1.480 121.896 120.400 0.026 0.000 2.531 1010 D HA -0.058 4.582 4.640 0.000 0.000 0.239 1010 D C 1.080 177.386 176.300 0.011 0.000 1.144 1010 D CA 0.548 54.560 54.000 0.019 0.000 0.869 1010 D CB 0.961 41.778 40.800 0.028 0.000 1.160 1010 D HN 0.234 nan 8.370 nan 0.000 0.484 1011 E N 2.857 123.057 120.200 -0.000 0.000 2.338 1011 E HA -0.147 4.203 4.350 0.000 0.000 0.197 1011 E C 1.489 178.080 176.600 -0.015 0.000 1.007 1011 E CA 0.469 56.862 56.400 -0.012 0.000 0.849 1011 E CB 0.304 29.992 29.700 -0.021 0.000 0.774 1011 E HN 0.379 nan 8.360 nan 0.000 0.506 1012 R N 0.077 120.580 120.500 0.005 0.000 2.240 1012 R HA 0.001 4.341 4.340 0.000 0.000 0.203 1012 R C 1.684 178.035 176.300 0.085 0.000 1.011 1012 R CA 0.093 56.204 56.100 0.019 0.000 1.007 1012 R CB 0.112 30.456 30.300 0.073 0.000 0.911 1012 R HN 0.038 nan 8.270 nan 0.000 0.468 1013 L N 0.832 122.095 121.223 0.066 0.000 2.362 1013 L HA -0.097 4.243 4.340 0.000 0.000 0.219 1013 L C 1.503 178.412 176.870 0.066 0.000 1.134 1013 L CA 1.590 56.477 54.840 0.079 0.000 0.807 1013 L CB -0.294 41.803 42.059 0.063 0.000 0.927 1013 L HN 0.074 nan 8.230 nan 0.000 0.447 1014 R N -0.460 120.055 120.500 0.024 0.000 2.393 1014 R HA 0.166 4.506 4.340 0.000 0.000 0.244 1014 R C 0.279 176.571 176.300 -0.014 0.000 0.920 1014 R CA -0.118 55.982 56.100 -0.000 0.000 1.076 1014 R CB -0.105 30.182 30.300 -0.022 0.000 1.119 1014 R HN 0.260 nan 8.270 nan 0.000 0.524 1015 K N 1.084 121.472 120.400 -0.020 0.000 2.185 1015 K HA 0.272 4.592 4.320 0.000 0.000 0.271 1015 K C -0.249 176.359 176.600 0.013 0.000 1.013 1015 K CA -0.339 55.906 56.287 -0.071 0.000 0.943 1015 K CB 1.833 34.153 32.500 -0.301 0.000 0.998 1015 K HN -0.239 nan 8.250 nan 0.000 0.468 1016 V N 2.994 122.905 119.914 -0.004 0.000 2.385 1016 V HA 0.201 4.321 4.120 0.000 0.000 0.269 1016 V C 0.221 176.346 176.094 0.051 0.000 1.043 1016 V CA -0.678 61.637 62.300 0.025 0.000 0.906 1016 V CB 0.921 32.746 31.823 0.003 0.000 0.995 1016 V HN 0.893 nan 8.190 nan 0.000 0.467 1017 A N 6.422 129.290 122.820 0.080 0.000 2.407 1017 A HA 0.429 4.749 4.320 0.000 0.000 0.248 1017 A C 0.363 177.980 177.584 0.055 0.000 1.082 1017 A CA -0.302 51.791 52.037 0.094 0.000 0.785 1017 A CB 0.227 19.272 19.000 0.074 0.000 1.020 1017 A HN 0.822 nan 8.150 nan 0.000 0.489 1018 K N 2.331 122.764 120.400 0.055 0.000 2.118 1018 K HA 0.417 4.737 4.320 0.000 0.000 0.264 1018 K C -2.622 173.991 176.600 0.023 0.000 1.000 1018 K CA -1.706 54.601 56.287 0.032 0.000 0.929 1018 K CB 0.626 33.145 32.500 0.031 0.000 1.021 1018 K HN 0.479 nan 8.250 nan 0.000 0.463 1019 P HA 0.024 nan 4.420 nan 0.000 0.275 1019 P C -0.255 177.051 177.300 0.009 0.000 1.228 1019 P CA -0.401 62.704 63.100 0.008 0.000 0.786 1019 P CB 0.541 32.243 31.700 0.004 0.000 0.927 1020 V N 3.463 123.381 119.914 0.007 0.000 2.485 1020 V HA -0.073 4.047 4.120 0.000 0.000 0.287 1020 V C 2.090 178.189 176.094 0.008 0.000 1.022 1020 V CA 0.591 62.896 62.300 0.008 0.000 1.067 1020 V CB -0.224 31.604 31.823 0.009 0.000 0.967 1020 V HN 0.739 nan 8.190 nan 0.000 0.479 1021 E N 4.314 124.520 120.200 0.009 0.000 2.046 1021 E HA -0.091 4.259 4.350 0.000 0.000 0.190 1021 E C 0.751 177.357 176.600 0.010 0.000 0.982 1021 E CA 0.959 57.365 56.400 0.009 0.000 0.800 1021 E CB 0.405 30.110 29.700 0.009 0.000 0.756 1021 E HN 0.798 nan 8.360 nan 0.000 0.449 1022 E N -0.064 120.144 120.200 0.012 0.000 2.291 1022 E HA 0.217 4.567 4.350 0.000 0.000 0.276 1022 E C -1.626 174.984 176.600 0.017 0.000 0.896 1022 E CA -0.507 55.901 56.400 0.014 0.000 0.774 1022 E CB 2.274 31.982 29.700 0.013 0.000 1.227 1022 E HN -0.033 nan 8.360 nan 0.000 0.413 1023 V N 5.779 125.706 119.914 0.022 0.000 2.326 1023 V HA 0.112 4.232 4.120 0.000 0.000 0.249 1023 V C 0.051 176.161 176.094 0.026 0.000 1.114 1023 V CA -0.153 62.164 62.300 0.028 0.000 1.028 1023 V CB -0.919 30.927 31.823 0.038 0.000 1.170 1023 V HN 0.556 nan 8.190 nan 0.000 0.494 1024 N N 4.207 122.921 118.700 0.023 0.000 3.061 1024 N HA 0.621 5.361 4.740 0.000 0.000 0.346 1024 N C 1.004 176.527 175.510 0.022 0.000 1.392 1024 N CA -0.213 52.849 53.050 0.021 0.000 0.762 1024 N CB 0.787 39.285 38.487 0.017 0.000 1.367 1024 N HN 0.193 nan 8.380 nan 0.000 0.607 1025 A N -1.015 121.817 122.820 0.020 0.000 2.016 1025 A HA -0.070 4.250 4.320 0.000 0.000 0.217 1025 A C 1.867 179.463 177.584 0.020 0.000 1.162 1025 A CA 1.128 53.177 52.037 0.021 0.000 0.662 1025 A CB -0.994 18.017 19.000 0.018 0.000 0.812 1025 A HN 0.810 nan 8.150 nan 0.000 0.450 1026 E N 0.145 120.354 120.200 0.016 0.000 2.058 1026 E HA -0.199 4.151 4.350 0.000 0.000 0.194 1026 E C 1.680 178.288 176.600 0.013 0.000 0.997 1026 E CA 1.508 57.916 56.400 0.013 0.000 0.801 1026 E CB -0.148 29.558 29.700 0.010 0.000 0.746 1026 E HN 0.472 nan 8.360 nan 0.000 0.450 1027 I N 1.203 121.783 120.570 0.015 0.000 2.286 1027 I HA -0.245 3.925 4.170 0.000 0.000 0.248 1027 I C 2.350 178.482 176.117 0.025 0.000 1.115 1027 I CA 1.385 62.695 61.300 0.016 0.000 1.392 1027 I CB -1.184 36.828 38.000 0.019 0.000 1.065 1027 I HN 0.273 nan 8.210 nan 0.000 0.418 1028 Q N -0.109 119.711 119.800 0.033 0.000 2.172 1028 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 1028 Q C 2.349 178.379 176.000 0.050 0.000 0.964 1028 Q CA 0.817 56.649 55.803 0.048 0.000 0.855 1028 Q CB -0.075 28.690 28.738 0.045 0.000 0.918 1028 Q HN 0.408 nan 8.270 nan 0.000 0.444 1029 R N 0.826 121.348 120.500 0.036 0.000 2.092 1029 R HA -0.095 4.245 4.340 0.000 0.000 0.231 1029 R C 2.019 178.336 176.300 0.029 0.000 1.119 1029 R CA 0.928 57.049 56.100 0.034 0.000 0.970 1029 R CB -0.097 30.217 30.300 0.024 0.000 0.864 1029 R HN 0.215 nan 8.270 nan 0.000 0.440 1030 I N 0.352 120.931 120.570 0.014 0.000 2.163 1030 I HA -0.282 3.888 4.170 0.000 0.000 0.243 1030 I C 2.238 178.348 176.117 -0.011 0.000 1.085 1030 I CA 1.104 62.399 61.300 -0.007 0.000 1.347 1030 I CB -0.200 37.787 38.000 -0.022 0.000 1.044 1030 I HN 0.033 nan 8.210 nan 0.000 0.408 1031 V N 0.768 120.690 119.914 0.012 0.000 2.287 1031 V HA -0.309 3.811 4.120 0.000 0.000 0.248 1031 V C 2.047 178.207 176.094 0.110 0.000 1.053 1031 V CA 2.108 64.420 62.300 0.021 0.000 1.027 1031 V CB -0.659 31.220 31.823 0.094 0.000 0.646 1031 V HN 0.408 nan 8.190 nan 0.000 0.447 1032 D N -0.231 120.259 120.400 0.150 0.000 2.178 1032 D HA -0.133 4.507 4.640 0.000 0.000 0.202 1032 D C 1.872 178.267 176.300 0.158 0.000 0.974 1032 D CA 1.131 55.252 54.000 0.201 0.000 0.841 1032 D CB -0.291 40.587 40.800 0.130 0.000 0.953 1032 D HN 0.430 nan 8.370 nan 0.000 0.478 1033 D N -0.218 120.230 120.400 0.079 0.000 2.183 1033 D HA -0.023 4.617 4.640 0.000 0.000 0.203 1033 D C 2.109 178.423 176.300 0.023 0.000 0.969 1033 D CA 0.437 54.467 54.000 0.050 0.000 0.842 1033 D CB -0.094 40.716 40.800 0.017 0.000 0.957 1033 D HN 0.238 nan 8.370 nan 0.000 0.484 1034 M N -0.611 118.968 119.600 -0.036 0.000 2.200 1034 M HA -0.088 4.392 4.480 0.000 0.000 0.265 1034 M C 1.744 177.930 176.300 -0.189 0.000 1.066 1034 M CA 0.874 56.089 55.300 -0.142 0.000 1.127 1034 M CB -0.082 32.378 32.600 -0.232 0.000 1.379 1034 M HN -0.072 nan 8.290 nan 0.000 0.420 1035 F N 0.799 120.708 119.950 -0.068 0.000 2.134 1035 F HA -0.186 4.341 4.527 0.000 0.000 0.299 1035 F C 2.404 178.176 175.800 -0.047 0.000 1.097 1035 F CA 1.483 59.402 58.000 -0.134 0.000 1.264 1035 F CB -0.631 38.374 39.000 0.008 0.000 1.001 1035 F HN 0.180 nan 8.300 nan 0.000 0.479 1036 E N -0.482 119.878 120.200 0.267 0.000 2.058 1036 E HA -0.196 4.154 4.350 0.000 0.000 0.194 1036 E C 2.116 178.803 176.600 0.144 0.000 0.997 1036 E CA 1.979 58.517 56.400 0.229 0.000 0.801 1036 E CB -0.174 29.615 29.700 0.148 0.000 0.746 1036 E HN 0.310 nan 8.360 nan 0.000 0.450 1037 T N 1.082 115.673 114.554 0.061 0.000 2.746 1037 T HA -0.180 4.170 4.350 0.000 0.000 0.267 1037 T C 1.798 176.499 174.700 0.002 0.000 1.039 1037 T CA 1.270 63.384 62.100 0.022 0.000 1.142 1037 T CB -0.148 68.710 68.868 -0.016 0.000 0.866 1037 T HN 0.206 nan 8.240 nan 0.000 0.444 1038 M N -0.105 119.453 119.600 -0.070 0.000 2.099 1038 M HA -0.123 4.357 4.480 0.000 0.000 0.262 1038 M C 1.861 178.119 176.300 -0.071 0.000 1.067 1038 M CA 1.743 56.964 55.300 -0.132 0.000 1.124 1038 M CB -0.222 32.208 32.600 -0.284 0.000 1.353 1038 M HN 0.216 nan 8.290 nan 0.000 0.410 1039 Y N 0.262 120.618 120.300 0.092 0.000 2.200 1039 Y HA -0.066 4.484 4.550 0.000 0.000 0.290 1039 Y C 2.689 178.618 175.900 0.050 0.000 1.137 1039 Y CA 1.312 59.456 58.100 0.074 0.000 1.163 1039 Y CB -1.314 37.194 38.460 0.079 0.000 0.988 1039 Y HN 0.370 nan 8.280 nan 0.000 0.518 1040 A N -0.177 122.761 122.820 0.196 0.000 1.972 1040 A HA -0.132 4.188 4.320 0.000 0.000 0.219 1040 A C 1.878 179.516 177.584 0.090 0.000 1.169 1040 A CA 1.678 53.787 52.037 0.120 0.000 0.635 1040 A CB -0.294 18.761 19.000 0.091 0.000 0.810 1040 A HN 0.278 nan 8.150 nan 0.000 0.446 1041 E N -0.436 119.811 120.200 0.078 0.000 2.474 1041 E HA 0.084 4.434 4.350 0.000 0.000 0.195 1041 E C -0.455 176.180 176.600 0.059 0.000 1.039 1041 E CA 0.099 56.536 56.400 0.061 0.000 0.881 1041 E CB -0.116 29.612 29.700 0.047 0.000 0.970 1041 E HN 0.688 nan 8.360 nan 0.000 0.486 1042 E N 0.042 120.290 120.200 0.080 0.000 2.271 1042 E HA -0.173 4.177 4.350 0.000 0.000 0.223 1042 E C 0.265 176.896 176.600 0.052 0.000 1.223 1042 E CA 0.471 56.920 56.400 0.083 0.000 0.704 1042 E CB -1.423 28.316 29.700 0.064 0.000 1.194 1042 E HN 0.263 nan 8.360 nan 0.000 0.375 1043 G N 0.107 108.925 108.800 0.030 0.000 2.552 1043 G HA2 0.633 4.594 3.960 0.000 0.000 0.324 1043 G HA3 0.633 4.594 3.960 0.000 0.000 0.324 1043 G C 0.789 175.680 174.900 -0.015 0.000 1.217 1043 G CA -0.358 44.739 45.100 -0.006 0.000 0.989 1043 G HN 0.262 nan 8.290 nan 0.000 0.490 1044 I N -2.760 117.790 120.570 -0.032 0.000 4.139 1044 I HA 0.517 4.688 4.170 0.000 0.000 0.335 1044 I C 0.656 176.752 176.117 -0.035 0.000 1.327 1044 I CA -0.256 61.033 61.300 -0.019 0.000 1.112 1044 I CB 0.808 38.798 38.000 -0.017 0.000 1.058 1044 I HN 0.520 nan 8.210 nan 0.000 0.396 1045 G N 1.645 110.411 108.800 -0.057 0.000 2.704 1045 G HA2 0.671 4.631 3.960 0.000 0.000 0.293 1045 G HA3 0.671 4.631 3.960 0.000 0.000 0.293 1045 G C -2.199 172.669 174.900 -0.054 0.000 1.421 1045 G CA -0.561 44.509 45.100 -0.049 0.000 0.870 1045 G HN 0.064 nan 8.290 nan 0.000 0.492 1046 L N 0.532 121.703 121.223 -0.086 0.000 2.526 1046 L HA 0.825 5.165 4.340 0.000 0.000 0.263 1046 L C -0.249 176.562 176.870 -0.098 0.000 0.943 1046 L CA -0.425 54.357 54.840 -0.097 0.000 0.859 1046 L CB 1.885 43.847 42.059 -0.162 0.000 1.313 1046 L HN 1.086 nan 8.230 nan 0.000 0.406 1047 A N 3.204 125.976 122.820 -0.081 0.000 2.312 1047 A HA 0.771 5.091 4.320 0.000 0.000 0.328 1047 A C 1.054 178.561 177.584 -0.127 0.000 1.158 1047 A CA 0.030 52.027 52.037 -0.067 0.000 0.821 1047 A CB 1.323 20.343 19.000 0.033 0.000 1.170 1047 A HN 1.290 nan 8.150 nan 0.000 0.490 1048 A N 1.199 123.951 122.820 -0.113 0.000 1.917 1048 A HA -0.164 4.156 4.320 0.000 0.000 0.219 1048 A C 2.303 179.766 177.584 -0.201 0.000 1.182 1048 A CA 2.888 54.837 52.037 -0.146 0.000 0.633 1048 A CB -1.334 17.591 19.000 -0.126 0.000 0.819 1048 A HN 1.608 nan 8.150 nan 0.000 0.448 1049 T N -1.109 113.339 114.554 -0.176 0.000 2.897 1049 T HA -0.235 4.115 4.350 0.000 0.000 0.271 1049 T C 1.773 176.383 174.700 -0.151 0.000 1.084 1049 T CA 1.964 63.945 62.100 -0.197 0.000 1.123 1049 T CB -0.488 68.397 68.868 0.029 0.000 0.865 1049 T HN 0.675 nan 8.240 nan 0.000 0.496 1050 Q N 0.421 120.111 119.800 -0.184 0.000 2.297 1050 Q HA 0.055 4.396 4.340 0.000 0.000 0.204 1050 Q C 2.054 177.986 176.000 -0.115 0.000 0.962 1050 Q CA 1.292 56.996 55.803 -0.165 0.000 0.879 1050 Q CB -0.027 28.563 28.738 -0.247 0.000 0.947 1050 Q HN 0.699 nan 8.270 nan 0.000 0.462 1051 V N -2.430 117.401 119.914 -0.139 0.000 3.331 1051 V HA 0.151 4.271 4.120 0.000 0.000 0.332 1051 V C -0.060 175.956 176.094 -0.131 0.000 1.341 1051 V CA 0.186 62.417 62.300 -0.114 0.000 1.218 1051 V CB -0.226 31.534 31.823 -0.105 0.000 1.152 1051 V HN 0.186 nan 8.190 nan 0.000 0.445 1052 D N 0.425 120.725 120.400 -0.165 0.000 2.837 1052 D HA -0.218 4.422 4.640 0.000 0.000 0.230 1052 D C -0.295 175.788 176.300 -0.363 0.000 1.152 1052 D CA 0.956 54.850 54.000 -0.177 0.000 0.736 1052 D CB -1.345 39.448 40.800 -0.011 0.000 1.084 1052 D HN 0.698 nan 8.370 nan 0.000 0.429 1053 I N 1.095 121.365 120.570 -0.500 0.000 2.382 1053 I HA 0.171 4.341 4.170 0.000 0.000 0.286 1053 I C 0.402 176.189 176.117 -0.550 0.000 1.002 1053 I CA -0.764 60.299 61.300 -0.396 0.000 1.135 1053 I CB 1.531 39.416 38.000 -0.191 0.000 1.288 1053 I HN 0.002 nan 8.210 nan 0.000 0.448 1054 H N 6.417 125.478 119.070 -0.014 0.000 2.498 1054 H HA 0.376 4.932 4.556 0.000 0.000 0.239 1054 H C -0.531 174.793 175.328 -0.007 0.000 1.586 1054 H CA -0.079 55.963 56.048 -0.010 0.000 1.164 1054 H CB 0.189 29.945 29.762 -0.009 0.000 1.597 1054 H HN 0.586 nan 8.280 nan 0.000 0.516 1055 Q N 0.353 120.147 119.800 -0.010 0.000 2.458 1055 Q HA 0.422 4.762 4.340 0.000 0.000 0.282 1055 Q C 0.064 176.061 176.000 -0.005 0.000 1.106 1055 Q CA -1.075 54.731 55.803 0.005 0.000 0.814 1055 Q CB 2.466 31.201 28.738 -0.005 0.000 1.425 1055 Q HN 0.294 nan 8.270 nan 0.000 0.437 1056 R N 1.370 121.872 120.500 0.004 0.000 3.247 1056 R HA 0.283 4.624 4.340 0.000 0.000 0.212 1056 R C -0.667 175.629 176.300 -0.006 0.000 1.604 1056 R CA 0.285 56.386 56.100 0.003 0.000 1.279 1056 R CB -0.648 29.656 30.300 0.005 0.000 1.277 1056 R HN 0.359 nan 8.270 nan 0.000 0.669 1057 I N 2.808 123.368 120.570 -0.018 0.000 2.499 1057 I HA 0.417 4.587 4.170 0.000 0.000 0.288 1057 I C -0.389 175.700 176.117 -0.047 0.000 1.048 1057 I CA -0.677 60.605 61.300 -0.030 0.000 1.062 1057 I CB 2.086 40.059 38.000 -0.046 0.000 1.238 1057 I HN 0.228 nan 8.210 nan 0.000 0.426 1058 I N 6.474 127.016 120.570 -0.046 0.000 2.582 1058 I HA 0.483 4.653 4.170 0.000 0.000 0.292 1058 I C -0.612 175.424 176.117 -0.136 0.000 1.066 1058 I CA -1.037 60.224 61.300 -0.065 0.000 1.053 1058 I CB 2.392 40.392 38.000 -0.000 0.000 1.241 1058 I HN 0.295 nan 8.210 nan 0.000 0.421 1059 V N 4.775 124.522 119.914 -0.278 0.000 2.628 1059 V HA 0.746 4.866 4.120 0.000 0.000 0.306 1059 V C -0.661 175.256 176.094 -0.295 0.000 1.045 1059 V CA -0.424 61.566 62.300 -0.517 0.000 0.905 1059 V CB 1.968 32.938 31.823 -1.421 0.000 0.997 1059 V HN 0.618 nan 8.190 nan 0.000 0.436 1060 I N 2.810 123.339 120.570 -0.069 0.000 2.802 1060 I HA 0.604 4.774 4.170 0.000 0.000 0.298 1060 I C -1.576 174.665 176.117 0.205 0.000 1.176 1060 I CA -0.245 61.089 61.300 0.057 0.000 1.025 1060 I CB 2.501 40.542 38.000 0.069 0.000 1.243 1060 I HN 0.743 nan 8.210 nan 0.000 0.424 1061 D N 4.229 124.711 120.400 0.136 0.000 2.365 1061 D HA 0.221 4.861 4.640 0.000 0.000 0.235 1061 D C -0.071 176.289 176.300 0.100 0.000 1.368 1061 D CA -0.192 53.903 54.000 0.159 0.000 1.001 1061 D CB 2.060 43.009 40.800 0.248 0.000 1.364 1061 D HN 0.322 nan 8.370 nan 0.000 0.577 1062 V N 1.569 121.527 119.914 0.074 0.000 3.444 1062 V HA 0.283 4.403 4.120 0.000 0.000 0.308 1062 V C 0.821 176.940 176.094 0.043 0.000 1.371 1062 V CA 0.116 62.444 62.300 0.046 0.000 1.141 1062 V CB -0.457 31.384 31.823 0.030 0.000 1.037 1062 V HN 0.409 nan 8.190 nan 0.000 0.433 1063 S N 0.616 116.350 115.700 0.056 0.000 2.603 1063 S HA 0.331 4.801 4.470 0.000 0.000 0.268 1063 S C 0.753 175.375 174.600 0.036 0.000 1.317 1063 S CA 0.161 58.385 58.200 0.040 0.000 1.012 1063 S CB 1.515 64.738 63.200 0.038 0.000 0.926 1063 S HN 0.461 nan 8.310 nan 0.000 0.539 1064 E N 1.340 121.553 120.200 0.021 0.000 2.230 1064 E HA 0.057 4.407 4.350 0.000 0.000 0.192 1064 E C 0.928 177.536 176.600 0.012 0.000 0.987 1064 E CA 0.611 57.020 56.400 0.015 0.000 0.841 1064 E CB -0.240 29.464 29.700 0.007 0.000 0.783 1064 E HN 0.601 nan 8.360 nan 0.000 0.481 1065 N N 0.872 119.576 118.700 0.007 0.000 2.336 1065 N HA 0.063 4.803 4.740 0.000 0.000 0.189 1065 N C -0.497 175.007 175.510 -0.010 0.000 1.113 1065 N CA 0.097 53.143 53.050 -0.006 0.000 0.858 1065 N CB 0.309 38.786 38.487 -0.016 0.000 0.970 1065 N HN 0.008 nan 8.380 nan 0.000 0.471 1066 R N 1.167 121.682 120.500 0.024 0.000 3.261 1066 R HA -0.140 4.200 4.340 0.000 0.000 0.257 1066 R C -0.929 175.361 176.300 -0.016 0.000 1.014 1066 R CA 1.010 57.144 56.100 0.057 0.000 0.681 1066 R CB -2.364 27.956 30.300 0.034 0.000 1.155 1066 R HN 0.443 nan 8.270 nan 0.000 0.424 1067 D N -1.787 118.614 120.400 0.001 0.000 2.783 1067 D HA 0.105 4.745 4.640 0.000 0.000 0.306 1067 D C -0.400 175.884 176.300 -0.026 0.000 1.633 1067 D CA -0.368 53.605 54.000 -0.045 0.000 0.796 1067 D CB 0.274 41.032 40.800 -0.069 0.000 1.230 1067 D HN 0.324 nan 8.370 nan 0.000 0.441 1068 E N 0.723 120.933 120.200 0.016 0.000 2.593 1068 E HA 0.363 4.713 4.350 0.000 0.000 0.232 1068 E C -0.742 175.880 176.600 0.036 0.000 1.026 1068 E CA -0.522 55.882 56.400 0.008 0.000 0.772 1068 E CB 1.090 30.799 29.700 0.016 0.000 1.310 1068 E HN 0.026 nan 8.360 nan 0.000 0.413 1069 R N 1.700 122.183 120.500 -0.030 0.000 2.340 1069 R HA 0.414 4.754 4.340 0.000 0.000 0.300 1069 R C -0.735 175.634 176.300 0.115 0.000 1.069 1069 R CA -0.494 55.586 56.100 -0.034 0.000 0.984 1069 R CB 0.613 30.592 30.300 -0.534 0.000 1.003 1069 R HN 0.231 nan 8.270 nan 0.000 0.459 1070 L N 3.344 124.756 121.223 0.316 0.000 2.381 1070 L HA 0.469 4.809 4.340 0.000 0.000 0.274 1070 L C -1.373 175.679 176.870 0.304 0.000 0.988 1070 L CA -0.619 54.356 54.840 0.226 0.000 0.824 1070 L CB 2.138 44.288 42.059 0.153 0.000 1.263 1070 L HN 0.332 nan 8.230 nan 0.000 0.410 1071 V N 6.244 126.309 119.914 0.251 0.000 2.448 1071 V HA 0.511 4.632 4.120 0.000 0.000 0.295 1071 V C -0.394 175.870 176.094 0.283 0.000 1.025 1071 V CA -0.509 61.920 62.300 0.214 0.000 0.859 1071 V CB 1.711 33.666 31.823 0.220 0.000 0.988 1071 V HN 0.612 nan 8.190 nan 0.000 0.431 1072 L N 6.315 127.649 121.223 0.186 0.000 2.319 1072 L HA 0.651 4.991 4.340 0.000 0.000 0.281 1072 L C -0.740 176.169 176.870 0.066 0.000 1.005 1072 L CA -0.315 54.617 54.840 0.154 0.000 0.828 1072 L CB 1.619 43.733 42.059 0.092 0.000 1.227 1072 L HN 0.443 nan 8.230 nan 0.000 0.415 1073 I N 3.557 124.159 120.570 0.054 0.000 2.404 1073 I HA 0.332 4.502 4.170 0.000 0.000 0.293 1073 I C -0.131 175.977 176.117 -0.014 0.000 0.992 1073 I CA -0.567 60.748 61.300 0.023 0.000 1.149 1073 I CB 1.592 39.619 38.000 0.045 0.000 1.315 1073 I HN 0.628 nan 8.210 nan 0.000 0.446 1074 N N 3.900 122.592 118.700 -0.014 0.000 2.705 1074 N HA -0.130 4.610 4.740 0.000 0.000 0.255 1074 N C -2.382 173.097 175.510 -0.051 0.000 1.008 1074 N CA 0.290 53.325 53.050 -0.025 0.000 0.742 1074 N CB -1.336 37.137 38.487 -0.022 0.000 0.906 1074 N HN 0.382 nan 8.380 nan 0.000 0.541 1075 P HA 0.133 nan 4.420 nan 0.000 0.272 1075 P C -0.214 177.051 177.300 -0.059 0.000 1.223 1075 P CA 0.398 63.451 63.100 -0.079 0.000 0.784 1075 P CB 1.186 32.856 31.700 -0.049 0.000 0.923 1076 E N 1.487 121.643 120.200 -0.074 0.000 2.263 1076 E HA 0.285 4.636 4.350 0.000 0.000 0.268 1076 E C -1.310 175.264 176.600 -0.044 0.000 0.884 1076 E CA -1.043 55.327 56.400 -0.050 0.000 0.766 1076 E CB 1.655 31.323 29.700 -0.053 0.000 1.196 1076 E HN 0.256 nan 8.360 nan 0.000 0.416 1077 L N 6.151 127.360 121.223 -0.025 0.000 2.315 1077 L HA 0.188 4.528 4.340 0.000 0.000 0.283 1077 L C 0.271 177.131 176.870 -0.015 0.000 1.089 1077 L CA 0.424 55.254 54.840 -0.016 0.000 0.833 1077 L CB 0.357 42.413 42.059 -0.005 0.000 1.170 1077 L HN 0.771 nan 8.230 nan 0.000 0.442 1078 L N 3.124 124.337 121.223 -0.017 0.000 2.168 1078 L HA 0.277 4.617 4.340 0.000 0.000 0.203 1078 L C 0.403 177.269 176.870 -0.006 0.000 1.078 1078 L CA 0.452 55.284 54.840 -0.013 0.000 0.780 1078 L CB -0.021 42.029 42.059 -0.015 0.000 0.939 1078 L HN 0.637 nan 8.230 nan 0.000 0.451 1079 E N -0.492 119.706 120.200 -0.003 0.000 2.375 1079 E HA 0.368 4.718 4.350 0.000 0.000 0.280 1079 E C -1.348 175.253 176.600 0.001 0.000 0.972 1079 E CA -0.677 55.723 56.400 -0.000 0.000 0.782 1079 E CB 2.528 32.229 29.700 0.001 0.000 1.229 1079 E HN 0.026 nan 8.360 nan 0.000 0.439 1080 K N -0.485 119.916 120.400 0.001 0.000 2.512 1080 K HA 0.828 5.148 4.320 0.000 0.000 0.263 1080 K C -1.179 175.421 176.600 0.000 0.000 0.966 1080 K CA -0.891 55.397 56.287 0.001 0.000 0.851 1080 K CB 2.151 34.651 32.500 0.000 0.000 1.395 1080 K HN 0.473 nan 8.250 nan 0.000 0.440 1081 S N -0.368 115.331 115.700 -0.001 0.000 2.550 1081 S HA 0.812 5.282 4.470 0.000 0.000 0.270 1081 S C 0.032 174.629 174.600 -0.005 0.000 1.145 1081 S CA -0.173 58.026 58.200 -0.002 0.000 0.852 1081 S CB 1.245 64.444 63.200 -0.001 0.000 1.119 1081 S HN 1.674 nan 8.310 nan 0.000 0.465 1082 G N 0.765 109.561 108.800 -0.006 0.000 2.760 1082 G HA2 0.285 4.245 3.960 0.000 0.000 0.246 1082 G HA3 0.285 4.245 3.960 0.000 0.000 0.246 1082 G C -1.039 173.852 174.900 -0.014 0.000 1.359 1082 G CA -0.034 45.061 45.100 -0.009 0.000 0.861 1082 G HN 1.766 nan 8.290 nan 0.000 0.541 1083 E N -0.881 119.309 120.200 -0.017 0.000 2.343 1083 E HA 0.768 5.118 4.350 0.000 0.000 0.278 1083 E C -0.327 176.256 176.600 -0.028 0.000 0.910 1083 E CA -0.117 56.267 56.400 -0.026 0.000 0.757 1083 E CB 1.567 31.252 29.700 -0.024 0.000 1.218 1083 E HN 1.332 nan 8.360 nan 0.000 0.435 1084 T N -0.581 113.949 114.554 -0.039 0.000 2.696 1084 T HA 0.917 5.267 4.350 0.000 0.000 0.291 1084 T C -0.138 174.530 174.700 -0.053 0.000 1.095 1084 T CA -0.697 61.379 62.100 -0.039 0.000 1.026 1084 T CB 1.866 70.711 68.868 -0.037 0.000 1.390 1084 T HN 0.867 nan 8.240 nan 0.000 0.513 1085 G N 0.264 109.033 108.800 -0.051 0.000 2.633 1085 G HA2 0.565 4.525 3.960 0.000 0.000 0.299 1085 G HA3 0.565 4.525 3.960 0.000 0.000 0.299 1085 G C -1.273 173.590 174.900 -0.061 0.000 1.501 1085 G CA -0.807 44.255 45.100 -0.065 0.000 0.887 1085 G HN 1.100 nan 8.290 nan 0.000 0.561 1086 I N -2.270 118.254 120.570 -0.077 0.000 3.294 1086 I HA 0.729 4.899 4.170 0.000 0.000 0.311 1086 I C -0.519 175.535 176.117 -0.106 0.000 1.111 1086 I CA -1.414 59.839 61.300 -0.079 0.000 0.976 1086 I CB 2.341 40.295 38.000 -0.077 0.000 1.260 1086 I HN 0.432 nan 8.210 nan 0.000 0.474 1087 E N 2.079 122.218 120.200 -0.102 0.000 1.865 1087 E HA 0.176 4.526 4.350 0.000 0.000 0.269 1087 E C -0.924 175.559 176.600 -0.194 0.000 1.177 1087 E CA -0.115 56.209 56.400 -0.127 0.000 0.932 1087 E CB 0.281 29.932 29.700 -0.082 0.000 1.066 1087 E HN 0.409 nan 8.360 nan 0.000 0.405 1088 E N 1.497 121.504 120.200 -0.321 0.000 2.354 1088 E HA 0.270 4.620 4.350 0.000 0.000 0.269 1088 E C 0.219 176.504 176.600 -0.525 0.000 1.036 1088 E CA -0.313 55.828 56.400 -0.432 0.000 0.876 1088 E CB 1.164 30.541 29.700 -0.538 0.000 1.009 1088 E HN 0.463 nan 8.360 nan 0.000 0.416 1089 G N 0.803 109.428 108.800 -0.291 0.000 2.568 1089 G HA2 0.490 4.450 3.960 0.000 0.000 0.313 1089 G HA3 0.490 4.450 3.960 0.000 0.000 0.313 1089 G C -1.435 173.506 174.900 0.070 0.000 1.227 1089 G CA -0.368 44.677 45.100 -0.090 0.000 0.979 1089 G HN 0.608 nan 8.290 nan 0.000 0.486 1090 C N 1.450 120.937 119.300 0.312 0.000 2.535 1090 C HA 0.480 4.940 4.460 0.000 0.000 0.319 1090 C C 1.607 176.733 174.990 0.227 0.000 1.171 1090 C CA -0.681 58.588 59.018 0.418 0.000 1.394 1090 C CB 0.234 28.387 27.740 0.687 0.000 1.990 1090 C HN 0.740 nan 8.230 nan 0.000 0.466 1091 L N 3.168 124.494 121.223 0.172 0.000 2.191 1091 L HA -0.048 4.293 4.340 0.000 0.000 0.212 1091 L C 2.224 179.137 176.870 0.073 0.000 1.103 1091 L CA 1.415 56.310 54.840 0.092 0.000 0.769 1091 L CB -0.258 41.846 42.059 0.074 0.000 0.908 1091 L HN 0.770 nan 8.230 nan 0.000 0.438 1092 S N -0.535 115.237 115.700 0.120 0.000 2.593 1092 S HA 0.232 4.702 4.470 0.000 0.000 0.217 1092 S C 0.896 175.503 174.600 0.012 0.000 0.966 1092 S CA 0.319 58.591 58.200 0.120 0.000 0.914 1092 S CB 0.079 63.354 63.200 0.126 0.000 0.776 1092 S HN 0.247 nan 8.310 nan 0.000 0.523 1093 I N 3.023 123.597 120.570 0.007 0.000 2.833 1093 I HA 0.239 4.410 4.170 0.000 0.000 0.286 1093 I C -2.715 173.382 176.117 -0.033 0.000 1.287 1093 I CA -2.263 59.020 61.300 -0.028 0.000 1.046 1093 I CB 1.269 39.264 38.000 -0.009 0.000 1.612 1093 I HN -0.152 nan 8.210 nan 0.000 0.585 1094 P HA 0.021 nan 4.420 nan 0.000 0.263 1094 P C 0.183 177.462 177.300 -0.035 0.000 1.195 1094 P CA 0.726 63.740 63.100 -0.144 0.000 0.762 1094 P CB 0.724 32.256 31.700 -0.281 0.000 0.799 1095 E N -0.837 119.367 120.200 0.006 0.000 3.916 1095 E HA -0.189 4.161 4.350 0.000 0.000 0.331 1095 E C -0.155 176.476 176.600 0.052 0.000 0.729 1095 E CA 0.859 57.273 56.400 0.024 0.000 1.222 1095 E CB -0.811 28.896 29.700 0.012 0.000 1.633 1095 E HN 0.641 nan 8.360 nan 0.000 0.437 1096 Q N 0.656 120.513 119.800 0.096 0.000 2.271 1096 Q HA 0.509 4.849 4.340 0.000 0.000 0.258 1096 Q C -0.059 176.074 176.000 0.222 0.000 0.936 1096 Q CA -0.134 55.757 55.803 0.148 0.000 0.909 1096 Q CB 1.922 30.758 28.738 0.163 0.000 1.253 1096 Q HN 0.116 nan 8.270 nan 0.000 0.440 1097 R N 0.575 121.155 120.500 0.133 0.000 2.740 1097 R HA 0.874 5.214 4.340 0.000 0.000 0.282 1097 R C -1.081 175.236 176.300 0.028 0.000 0.969 1097 R CA -0.780 55.330 56.100 0.018 0.000 0.918 1097 R CB 2.206 32.483 30.300 -0.039 0.000 1.175 1097 R HN 0.715 nan 8.270 nan 0.000 0.464 1098 A N 2.288 125.037 122.820 -0.118 0.000 2.566 1098 A HA 0.342 4.662 4.320 0.000 0.000 0.297 1098 A C -1.425 176.089 177.584 -0.117 0.000 1.059 1098 A CA -0.730 51.300 52.037 -0.012 0.000 0.691 1098 A CB 1.429 20.564 19.000 0.225 0.000 1.282 1098 A HN 0.711 nan 8.150 nan 0.000 0.401 1099 L N 2.758 123.951 121.223 -0.050 0.000 2.410 1099 L HA 0.563 4.903 4.340 0.000 0.000 0.273 1099 L C -0.144 176.703 176.870 -0.039 0.000 1.144 1099 L CA -0.247 54.555 54.840 -0.063 0.000 0.863 1099 L CB 0.814 42.851 42.059 -0.036 0.000 1.140 1099 L HN 0.831 nan 8.230 nan 0.000 0.463 1100 V N 3.346 123.212 119.914 -0.081 0.000 2.823 1100 V HA 0.701 4.821 4.120 0.000 0.000 0.312 1100 V C -2.562 173.439 176.094 -0.155 0.000 1.072 1100 V CA -2.062 60.185 62.300 -0.089 0.000 0.937 1100 V CB 1.482 33.254 31.823 -0.085 0.000 1.013 1100 V HN 0.665 nan 8.190 nan 0.000 0.430 1101 P HA 0.452 nan 4.420 nan 0.000 0.276 1101 P C -0.978 176.182 177.300 -0.233 0.000 1.235 1101 P CA -0.026 62.975 63.100 -0.165 0.000 0.772 1101 P CB 0.746 32.378 31.700 -0.112 0.000 0.871 1102 R N 1.446 121.857 120.500 -0.147 0.000 2.867 1102 R HA 0.682 5.022 4.340 0.000 0.000 0.268 1102 R C -0.394 175.863 176.300 -0.072 0.000 1.014 1102 R CA -1.154 54.872 56.100 -0.123 0.000 0.946 1102 R CB 1.970 32.211 30.300 -0.098 0.000 1.208 1102 R HN 0.498 nan 8.270 nan 0.000 0.477 1103 A N 0.646 123.435 122.820 -0.051 0.000 2.425 1103 A HA 0.103 4.423 4.320 0.000 0.000 0.249 1103 A C 1.093 178.662 177.584 -0.025 0.000 1.084 1103 A CA -0.030 51.989 52.037 -0.030 0.000 0.781 1103 A CB 0.333 19.322 19.000 -0.017 0.000 1.019 1103 A HN 0.874 nan 8.150 nan 0.000 0.490 1104 E N 1.146 121.335 120.200 -0.019 0.000 2.122 1104 E HA -0.017 4.333 4.350 0.000 0.000 0.190 1104 E C 0.032 176.627 176.600 -0.008 0.000 0.977 1104 E CA 0.814 57.205 56.400 -0.015 0.000 0.820 1104 E CB 0.056 29.748 29.700 -0.014 0.000 0.770 1104 E HN 0.658 nan 8.360 nan 0.000 0.462 1105 K N 0.248 120.646 120.400 -0.004 0.000 2.318 1105 K HA 0.547 4.867 4.320 0.000 0.000 0.249 1105 K C -1.508 175.094 176.600 0.004 0.000 0.942 1105 K CA -0.771 55.517 56.287 0.002 0.000 0.808 1105 K CB 3.070 35.572 32.500 0.003 0.000 1.189 1105 K HN -0.147 nan 8.250 nan 0.000 0.428 1106 V N 1.939 121.859 119.914 0.009 0.000 2.851 1106 V HA 0.308 4.428 4.120 0.000 0.000 0.307 1106 V C -1.561 174.542 176.094 0.015 0.000 1.129 1106 V CA -0.796 61.510 62.300 0.010 0.000 0.932 1106 V CB 2.324 34.154 31.823 0.011 0.000 1.024 1106 V HN 0.705 nan 8.190 nan 0.000 0.426 1107 K N 6.048 126.454 120.400 0.010 0.000 2.413 1107 K HA 0.751 5.071 4.320 0.000 0.000 0.257 1107 K C -0.918 175.680 176.600 -0.003 0.000 0.946 1107 K CA -0.542 55.751 56.287 0.010 0.000 0.823 1107 K CB 1.440 33.946 32.500 0.009 0.000 1.109 1107 K HN 0.730 nan 8.250 nan 0.000 0.427 1108 I N -0.214 120.350 120.570 -0.010 0.000 2.797 1108 I HA 0.625 4.795 4.170 0.000 0.000 0.307 1108 I C -1.074 174.977 176.117 -0.110 0.000 1.033 1108 I CA -1.204 60.066 61.300 -0.051 0.000 1.071 1108 I CB 2.130 40.100 38.000 -0.050 0.000 1.255 1108 I HN 0.544 nan 8.210 nan 0.000 0.445 1109 R N 3.414 123.821 120.500 -0.155 0.000 2.437 1109 R HA 0.859 5.200 4.340 0.000 0.000 0.310 1109 R C -1.231 174.863 176.300 -0.344 0.000 0.955 1109 R CA -0.337 55.620 56.100 -0.239 0.000 0.851 1109 R CB 1.807 32.025 30.300 -0.137 0.000 1.161 1109 R HN 1.010 nan 8.270 nan 0.000 0.446 1110 A N 4.215 126.641 122.820 -0.657 0.000 2.564 1110 A HA 0.608 4.928 4.320 0.000 0.000 0.288 1110 A C -1.550 175.712 177.584 -0.537 0.000 1.164 1110 A CA -0.833 50.858 52.037 -0.577 0.000 0.712 1110 A CB 1.278 19.937 19.000 -0.570 0.000 1.303 1110 A HN 0.597 nan 8.150 nan 0.000 0.418 1111 L N 1.252 122.377 121.223 -0.163 0.000 2.334 1111 L HA 0.447 4.787 4.340 0.000 0.000 0.275 1111 L C -0.207 176.842 176.870 0.297 0.000 1.036 1111 L CA -0.981 53.902 54.840 0.072 0.000 0.807 1111 L CB 1.445 43.536 42.059 0.053 0.000 1.231 1111 L HN 0.941 nan 8.230 nan 0.000 0.438 1112 D N 0.680 121.318 120.400 0.397 0.000 2.506 1112 D HA 0.139 4.779 4.640 0.000 0.000 0.272 1112 D C 0.936 177.337 176.300 0.169 0.000 1.214 1112 D CA -0.614 53.574 54.000 0.312 0.000 1.067 1112 D CB 0.577 41.469 40.800 0.153 0.000 1.117 1112 D HN 0.298 nan 8.370 nan 0.000 0.578 1113 R N -0.931 119.647 120.500 0.129 0.000 2.154 1113 R HA -0.137 4.203 4.340 0.000 0.000 0.248 1113 R C 0.237 176.583 176.300 0.077 0.000 1.155 1113 R CA 1.507 57.668 56.100 0.102 0.000 0.979 1113 R CB -0.116 30.243 30.300 0.099 0.000 0.869 1113 R HN 0.482 nan 8.270 nan 0.000 0.452 1114 D N -1.415 119.028 120.400 0.071 0.000 2.328 1114 D HA 0.092 4.732 4.640 0.000 0.000 0.221 1114 D C 0.873 177.209 176.300 0.060 0.000 1.072 1114 D CA 0.789 54.822 54.000 0.056 0.000 0.850 1114 D CB 0.716 41.543 40.800 0.044 0.000 0.922 1114 D HN 0.426 nan 8.370 nan 0.000 0.516 1115 G N 1.395 110.240 108.800 0.075 0.000 2.153 1115 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 1115 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 1115 G C 0.347 175.292 174.900 0.075 0.000 0.994 1115 G CA 0.043 45.184 45.100 0.068 0.000 0.698 1115 G HN 0.112 nan 8.290 nan 0.000 0.521 1116 K N 1.176 121.637 120.400 0.100 0.000 2.201 1116 K HA 0.396 4.716 4.320 0.000 0.000 0.278 1116 K C -2.195 174.509 176.600 0.173 0.000 1.027 1116 K CA -1.973 54.380 56.287 0.109 0.000 0.909 1116 K CB 1.941 34.497 32.500 0.093 0.000 1.062 1116 K HN 0.165 nan 8.250 nan 0.000 0.465 1117 P HA 0.140 nan 4.420 nan 0.000 0.271 1117 P C -0.802 176.621 177.300 0.205 0.000 1.216 1117 P CA -0.121 63.035 63.100 0.094 0.000 0.776 1117 P CB 0.264 31.981 31.700 0.029 0.000 0.881 1118 F N -0.860 119.100 119.950 0.017 0.000 2.643 1118 F HA 0.685 5.213 4.527 0.000 0.000 0.314 1118 F C -0.861 174.949 175.800 0.016 0.000 1.096 1118 F CA -1.354 56.656 58.000 0.017 0.000 0.953 1118 F CB 1.594 40.606 39.000 0.020 0.000 1.345 1118 F HN 0.164 nan 8.300 nan 0.000 0.468 1119 E N 1.450 121.765 120.200 0.191 0.000 2.212 1119 E HA 0.637 4.987 4.350 0.000 0.000 0.268 1119 E C -1.948 174.783 176.600 0.219 0.000 0.902 1119 E CA -1.152 55.297 56.400 0.082 0.000 0.779 1119 E CB 2.939 32.668 29.700 0.047 0.000 1.172 1119 E HN 0.644 nan 8.360 nan 0.000 0.409 1120 L N 2.480 123.792 121.223 0.149 0.000 2.441 1120 L HA 0.246 4.586 4.340 0.000 0.000 0.270 1120 L C -1.198 175.726 176.870 0.089 0.000 0.973 1120 L CA -0.371 54.573 54.840 0.174 0.000 0.842 1120 L CB 1.626 43.845 42.059 0.267 0.000 1.239 1120 L HN 0.493 nan 8.230 nan 0.000 0.406 1121 E N 4.433 124.675 120.200 0.070 0.000 2.146 1121 E HA 0.747 5.097 4.350 0.000 0.000 0.282 1121 E C -0.961 175.666 176.600 0.046 0.000 0.989 1121 E CA -0.741 55.687 56.400 0.046 0.000 0.799 1121 E CB 1.576 31.297 29.700 0.034 0.000 1.088 1121 E HN 0.668 nan 8.360 nan 0.000 0.397 1122 A N 3.725 126.569 122.820 0.039 0.000 2.374 1122 A HA 0.617 4.937 4.320 0.000 0.000 0.317 1122 A C -1.095 176.502 177.584 0.022 0.000 1.094 1122 A CA -0.728 51.330 52.037 0.036 0.000 0.765 1122 A CB 1.296 20.323 19.000 0.044 0.000 1.268 1122 A HN 0.853 nan 8.150 nan 0.000 0.438 1123 D N -0.325 120.085 120.400 0.017 0.000 2.781 1123 D HA 0.729 5.369 4.640 0.000 0.000 0.295 1123 D C 0.609 176.912 176.300 0.006 0.000 1.143 1123 D CA 0.216 54.222 54.000 0.009 0.000 1.076 1123 D CB 0.179 40.983 40.800 0.005 0.000 1.444 1123 D HN 1.801 nan 8.370 nan 0.000 0.567 1124 G N -0.696 108.103 108.800 -0.001 0.000 2.569 1124 G HA2 -0.287 3.673 3.960 0.000 0.000 0.259 1124 G HA3 -0.287 3.673 3.960 0.000 0.000 0.259 1124 G C 0.781 175.676 174.900 -0.009 0.000 1.263 1124 G CA 0.128 45.225 45.100 -0.005 0.000 0.928 1124 G HN 0.737 nan 8.290 nan 0.000 0.572 1125 L N -0.114 121.103 121.223 -0.010 0.000 2.081 1125 L HA -0.054 4.286 4.340 0.000 0.000 0.212 1125 L C 3.008 179.875 176.870 -0.006 0.000 1.080 1125 L CA 2.287 57.118 54.840 -0.015 0.000 0.754 1125 L CB -0.540 41.510 42.059 -0.015 0.000 0.893 1125 L HN 0.615 nan 8.230 nan 0.000 0.433 1126 L N -0.478 120.749 121.223 0.007 0.000 2.012 1126 L HA -0.248 4.092 4.340 0.000 0.000 0.210 1126 L C 2.735 179.618 176.870 0.022 0.000 1.073 1126 L CA 1.761 56.614 54.840 0.021 0.000 0.748 1126 L CB -0.534 41.544 42.059 0.031 0.000 0.891 1126 L HN 0.327 nan 8.230 nan 0.000 0.431 1127 A N 0.139 122.968 122.820 0.015 0.000 1.908 1127 A HA -0.251 4.069 4.320 0.000 0.000 0.218 1127 A C 2.091 179.680 177.584 0.008 0.000 1.181 1127 A CA 1.904 53.949 52.037 0.013 0.000 0.627 1127 A CB -0.704 18.299 19.000 0.005 0.000 0.818 1127 A HN 0.488 nan 8.150 nan 0.000 0.445 1128 I N -1.048 119.519 120.570 -0.004 0.000 2.179 1128 I HA -0.294 3.876 4.170 0.000 0.000 0.242 1128 I C 2.720 178.845 176.117 0.013 0.000 1.088 1128 I CA 1.383 62.676 61.300 -0.012 0.000 1.357 1128 I CB -0.438 37.540 38.000 -0.036 0.000 1.051 1128 I HN 0.572 nan 8.210 nan 0.000 0.409 1129 C N 1.220 120.523 119.300 0.004 0.000 2.440 1129 C HA -0.104 4.356 4.460 0.000 0.000 0.278 1129 C C 2.745 177.774 174.990 0.065 0.000 1.295 1129 C CA 0.517 59.541 59.018 0.010 0.000 1.738 1129 C CB -0.883 26.850 27.740 -0.013 0.000 1.987 1129 C HN 0.401 nan 8.230 nan 0.000 0.492 1130 I N 0.471 121.074 120.570 0.056 0.000 2.264 1130 I HA -0.264 3.907 4.170 0.000 0.000 0.248 1130 I C 2.699 178.858 176.117 0.070 0.000 1.111 1130 I CA 1.753 63.092 61.300 0.065 0.000 1.382 1130 I CB -0.504 37.528 38.000 0.053 0.000 1.060 1130 I HN 0.530 nan 8.210 nan 0.000 0.418 1131 Q N -0.688 119.149 119.800 0.063 0.000 2.123 1131 Q HA -0.244 4.096 4.340 0.000 0.000 0.199 1131 Q C 2.086 178.131 176.000 0.076 0.000 0.966 1131 Q CA 1.453 57.287 55.803 0.052 0.000 0.845 1131 Q CB -0.235 28.515 28.738 0.020 0.000 0.907 1131 Q HN 0.582 nan 8.270 nan 0.000 0.439 1132 H N 0.505 119.570 119.070 -0.008 0.000 2.387 1132 H HA -0.106 4.450 4.556 0.000 0.000 0.299 1132 H C 1.581 176.883 175.328 -0.044 0.000 1.090 1132 H CA 1.406 57.440 56.048 -0.024 0.000 1.332 1132 H CB 0.470 30.230 29.762 -0.004 0.000 1.386 1132 H HN 0.102 nan 8.280 nan 0.000 0.516 1133 E N 0.013 120.348 120.200 0.225 0.000 2.170 1133 E HA -0.061 4.289 4.350 0.000 0.000 0.191 1133 E C 2.207 178.891 176.600 0.140 0.000 0.981 1133 E CA 0.628 57.179 56.400 0.253 0.000 0.830 1133 E CB -0.096 29.724 29.700 0.201 0.000 0.775 1133 E HN 0.624 nan 8.360 nan 0.000 0.470 1134 M N 0.736 120.384 119.600 0.079 0.000 2.319 1134 M HA -0.112 4.368 4.480 0.000 0.000 0.265 1134 M C 1.296 177.615 176.300 0.031 0.000 1.068 1134 M CA 0.928 56.259 55.300 0.052 0.000 1.118 1134 M CB -0.029 32.593 32.600 0.037 0.000 1.395 1134 M HN -0.109 nan 8.290 nan 0.000 0.435 1135 D N -0.296 120.099 120.400 -0.008 0.000 2.117 1135 D HA -0.180 4.460 4.640 0.000 0.000 0.197 1135 D C 1.909 178.176 176.300 -0.055 0.000 0.987 1135 D CA 1.234 55.204 54.000 -0.050 0.000 0.829 1135 D CB -0.439 40.297 40.800 -0.106 0.000 0.961 1135 D HN 0.335 nan 8.370 nan 0.000 0.460 1136 H N 0.081 119.140 119.070 -0.018 0.000 2.390 1136 H HA -0.061 4.495 4.556 0.000 0.000 0.298 1136 H C 2.181 177.515 175.328 0.009 0.000 1.106 1136 H CA 0.731 56.772 56.048 -0.013 0.000 1.297 1136 H CB -0.274 29.492 29.762 0.007 0.000 1.375 1136 H HN 0.219 nan 8.280 nan 0.000 0.509 1137 L N 0.672 121.974 121.223 0.133 0.000 2.395 1137 L HA -0.040 4.300 4.340 0.000 0.000 0.218 1137 L C 1.675 178.584 176.870 0.066 0.000 1.130 1137 L CA 0.460 55.354 54.840 0.090 0.000 0.826 1137 L CB 0.175 42.272 42.059 0.062 0.000 0.941 1137 L HN 0.108 nan 8.230 nan 0.000 0.451 1138 V N -4.197 115.745 119.914 0.046 0.000 3.214 1138 V HA 0.533 4.653 4.120 0.000 0.000 0.330 1138 V C 1.058 177.160 176.094 0.012 0.000 1.403 1138 V CA 0.147 62.461 62.300 0.023 0.000 1.143 1138 V CB -0.200 31.629 31.823 0.009 0.000 1.098 1138 V HN 0.377 nan 8.190 nan 0.000 0.463 1139 G N 0.641 109.461 108.800 0.033 0.000 2.160 1139 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 1139 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 1139 G C 0.023 174.912 174.900 -0.019 0.000 1.022 1139 G CA 0.436 45.550 45.100 0.022 0.000 0.741 1139 G HN 0.627 nan 8.290 nan 0.000 0.508 1140 K N -0.304 120.069 120.400 -0.045 0.000 2.138 1140 K HA 0.735 5.055 4.320 0.000 0.000 0.263 1140 K C 0.333 176.833 176.600 -0.166 0.000 0.965 1140 K CA -0.581 55.637 56.287 -0.115 0.000 0.868 1140 K CB 1.597 34.024 32.500 -0.121 0.000 1.083 1140 K HN 0.200 nan 8.250 nan 0.000 0.443 1141 L N 2.666 123.779 121.223 -0.183 0.000 2.319 1141 L HA 0.372 4.712 4.340 0.000 0.000 0.267 1141 L C 1.170 177.953 176.870 -0.144 0.000 1.011 1141 L CA -0.826 53.885 54.840 -0.215 0.000 0.818 1141 L CB 0.819 42.761 42.059 -0.195 0.000 1.316 1141 L HN 0.688 nan 8.230 nan 0.000 0.432 1142 F N 0.750 120.661 119.950 -0.065 0.000 2.293 1142 F HA -0.152 4.375 4.527 0.000 0.000 0.300 1142 F C 2.085 177.995 175.800 0.183 0.000 1.086 1142 F CA 1.019 59.107 58.000 0.146 0.000 1.375 1142 F CB -0.552 38.518 39.000 0.116 0.000 1.045 1142 F HN 0.527 nan 8.300 nan 0.000 0.516 1143 M N -0.216 119.103 119.600 -0.470 0.000 2.549 1143 M HA -0.035 4.445 4.480 0.000 0.000 0.260 1143 M C 0.601 176.825 176.300 -0.126 0.000 1.076 1143 M CA 1.624 56.746 55.300 -0.296 0.000 1.090 1143 M CB -0.805 31.520 32.600 -0.458 0.000 1.418 1143 M HN -0.048 nan 8.290 nan 0.000 0.486 1144 D N 0.568 120.855 120.400 -0.189 0.000 2.310 1144 D HA -0.089 4.551 4.640 0.000 0.000 0.212 1144 D C 1.151 177.274 176.300 -0.296 0.000 0.965 1144 D CA 1.237 55.072 54.000 -0.275 0.000 0.879 1144 D CB -0.335 40.221 40.800 -0.408 0.000 0.921 1144 D HN 0.575 nan 8.370 nan 0.000 0.510 1145 Y N 0.112 120.416 120.300 0.008 0.000 2.511 1145 Y HA 0.190 4.740 4.550 0.000 0.000 0.279 1145 Y C 1.194 177.114 175.900 0.034 0.000 1.157 1145 Y CA 0.034 58.152 58.100 0.029 0.000 1.300 1145 Y CB 0.157 38.652 38.460 0.058 0.000 1.052 1145 Y HN -0.144 nan 8.280 nan 0.000 0.529 1146 L N -0.738 120.572 121.223 0.146 0.000 2.416 1146 L HA 0.367 4.707 4.340 0.000 0.000 0.263 1146 L C 0.794 177.694 176.870 0.049 0.000 1.065 1146 L CA -1.165 53.739 54.840 0.106 0.000 0.798 1146 L CB 0.755 42.880 42.059 0.111 0.000 1.267 1146 L HN -0.063 nan 8.230 nan 0.000 0.467 1147 S N -0.504 115.221 115.700 0.042 0.000 2.589 1147 S HA 0.159 4.629 4.470 0.000 0.000 0.265 1147 S C -1.970 172.634 174.600 0.007 0.000 1.342 1147 S CA -0.927 57.287 58.200 0.022 0.000 1.005 1147 S CB 0.710 63.924 63.200 0.023 0.000 0.909 1147 S HN 0.391 nan 8.310 nan 0.000 0.555 1148 P HA -0.115 nan 4.420 nan 0.000 0.216 1148 P C 1.510 178.807 177.300 -0.005 0.000 1.154 1148 P CA 0.682 63.776 63.100 -0.009 0.000 0.865 1148 P CB -0.028 31.667 31.700 -0.009 0.000 0.789 1149 L N -0.426 120.799 121.223 0.002 0.000 2.005 1149 L HA -0.142 4.198 4.340 0.000 0.000 0.207 1149 L C 2.151 179.026 176.870 0.008 0.000 1.072 1149 L CA 1.935 56.778 54.840 0.005 0.000 0.744 1149 L CB -1.343 40.721 42.059 0.008 0.000 0.895 1149 L HN -0.130 nan 8.230 nan 0.000 0.433 1150 K N -0.404 120.006 120.400 0.016 0.000 2.063 1150 K HA -0.199 4.121 4.320 0.000 0.000 0.208 1150 K C 1.997 178.604 176.600 0.012 0.000 1.048 1150 K CA 1.449 57.751 56.287 0.025 0.000 0.928 1150 K CB -0.310 32.217 32.500 0.044 0.000 0.713 1150 K HN 0.548 nan 8.250 nan 0.000 0.442 1151 Q N 0.297 120.094 119.800 -0.005 0.000 2.046 1151 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 1151 Q C 2.284 178.267 176.000 -0.029 0.000 0.975 1151 Q CA 1.453 57.238 55.803 -0.031 0.000 0.836 1151 Q CB -0.164 28.547 28.738 -0.044 0.000 0.896 1151 Q HN 0.269 nan 8.270 nan 0.000 0.428 1152 Q N 1.251 121.040 119.800 -0.018 0.000 2.119 1152 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 1152 Q C 1.833 177.827 176.000 -0.009 0.000 0.972 1152 Q CA 1.448 57.242 55.803 -0.015 0.000 0.847 1152 Q CB 0.068 28.799 28.738 -0.011 0.000 0.903 1152 Q HN 0.199 nan 8.270 nan 0.000 0.433 1153 R N -0.250 120.249 120.500 -0.002 0.000 2.115 1153 R HA -0.042 4.299 4.340 0.000 0.000 0.230 1153 R C 2.282 178.585 176.300 0.005 0.000 1.111 1153 R CA 1.439 57.541 56.100 0.004 0.000 0.976 1153 R CB -0.343 29.964 30.300 0.011 0.000 0.870 1153 R HN 0.366 nan 8.270 nan 0.000 0.445 1154 I N 0.408 120.977 120.570 -0.001 0.000 2.202 1154 I HA -0.239 3.931 4.170 0.000 0.000 0.242 1154 I C 2.674 178.780 176.117 -0.018 0.000 1.091 1154 I CA 1.011 62.307 61.300 -0.006 0.000 1.368 1154 I CB -0.131 37.851 38.000 -0.030 0.000 1.058 1154 I HN 0.016 nan 8.210 nan 0.000 0.410 1155 R N 1.185 121.669 120.500 -0.027 0.000 2.091 1155 R HA -0.202 4.138 4.340 0.000 0.000 0.238 1155 R C 2.169 178.463 176.300 -0.011 0.000 1.136 1155 R CA 1.757 57.842 56.100 -0.025 0.000 0.959 1155 R CB -0.432 29.852 30.300 -0.027 0.000 0.856 1155 R HN 0.407 nan 8.270 nan 0.000 0.437 1156 Q N 0.014 119.810 119.800 -0.006 0.000 2.084 1156 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 1156 Q C 1.990 177.993 176.000 0.004 0.000 0.978 1156 Q CA 1.719 57.522 55.803 -0.000 0.000 0.844 1156 Q CB -0.105 28.634 28.738 0.001 0.000 0.898 1156 Q HN 0.371 nan 8.270 nan 0.000 0.426 1157 K N 0.239 120.641 120.400 0.005 0.000 2.026 1157 K HA -0.100 4.220 4.320 0.000 0.000 0.208 1157 K C 2.167 178.771 176.600 0.007 0.000 1.048 1157 K CA 1.276 57.568 56.287 0.008 0.000 0.929 1157 K CB -0.174 32.334 32.500 0.013 0.000 0.713 1157 K HN 0.041 nan 8.250 nan 0.000 0.439 1158 V N 2.073 121.988 119.914 0.001 0.000 2.343 1158 V HA -0.221 3.900 4.120 0.000 0.000 0.247 1158 V C 2.059 178.161 176.094 0.014 0.000 1.051 1158 V CA 1.701 63.999 62.300 -0.004 0.000 1.036 1158 V CB -0.477 31.334 31.823 -0.020 0.000 0.654 1158 V HN 0.339 nan 8.190 nan 0.000 0.451 1159 E N -0.127 120.082 120.200 0.015 0.000 2.118 1159 E HA -0.272 4.078 4.350 0.000 0.000 0.195 1159 E C 2.343 178.957 176.600 0.023 0.000 0.992 1159 E CA 1.255 57.668 56.400 0.022 0.000 0.804 1159 E CB -0.178 29.530 29.700 0.014 0.000 0.741 1159 E HN 0.423 nan 8.360 nan 0.000 0.458 1160 K N 0.883 121.293 120.400 0.017 0.000 2.026 1160 K HA -0.185 4.136 4.320 0.000 0.000 0.208 1160 K C 2.191 178.804 176.600 0.022 0.000 1.048 1160 K CA 0.825 57.123 56.287 0.017 0.000 0.929 1160 K CB -0.217 32.291 32.500 0.014 0.000 0.713 1160 K HN 0.016 nan 8.250 nan 0.000 0.439 1161 L N 2.107 123.343 121.223 0.022 0.000 1.976 1161 L HA -0.268 4.072 4.340 0.000 0.000 0.223 1161 L C 1.971 178.866 176.870 0.042 0.000 1.081 1161 L CA 2.071 56.927 54.840 0.027 0.000 0.784 1161 L CB -0.809 41.261 42.059 0.018 0.000 0.896 1161 L HN 0.233 nan 8.230 nan 0.000 0.438 1162 D N -1.824 118.611 120.400 0.058 0.000 2.310 1162 D HA -0.113 4.527 4.640 0.000 0.000 0.212 1162 D C 2.267 178.597 176.300 0.050 0.000 0.965 1162 D CA 0.511 54.559 54.000 0.080 0.000 0.879 1162 D CB 0.029 40.903 40.800 0.122 0.000 0.921 1162 D HN 0.257 nan 8.370 nan 0.000 0.510 1163 R N 0.144 120.666 120.500 0.037 0.000 2.054 1163 R HA 0.066 4.406 4.340 0.000 0.000 0.223 1163 R C 1.232 177.546 176.300 0.023 0.000 1.176 1163 R CA 0.295 56.410 56.100 0.026 0.000 0.934 1163 R CB -0.153 30.159 30.300 0.021 0.000 0.828 1163 R HN -0.016 nan 8.270 nan 0.000 0.441 1164 L N 2.345 123.581 121.223 0.022 0.000 3.327 1164 L HA -0.079 4.261 4.340 0.000 0.000 0.271 1164 L C 0.547 177.431 176.870 0.023 0.000 1.182 1164 L CA 1.461 56.312 54.840 0.020 0.000 0.964 1164 L CB -0.707 41.363 42.059 0.018 0.000 1.300 1164 L HN 0.374 nan 8.230 nan 0.000 0.416 1165 K N -0.694 119.722 120.400 0.026 0.000 2.562 1165 K HA 0.214 4.534 4.320 0.000 0.000 0.218 1165 K C 0.772 177.386 176.600 0.023 0.000 1.374 1165 K CA 0.122 56.425 56.287 0.027 0.000 0.996 1165 K CB 1.140 33.664 32.500 0.039 0.000 1.127 1165 K HN 0.127 nan 8.250 nan 0.000 0.603 1166 A N 3.517 126.349 122.820 0.020 0.000 3.030 1166 A HA 0.081 4.401 4.320 0.000 0.000 0.273 1166 A C -0.148 177.443 177.584 0.012 0.000 1.841 1166 A CA -0.004 52.042 52.037 0.015 0.000 1.479 1166 A CB -0.471 18.537 19.000 0.014 0.000 1.048 1166 A HN 0.058 nan 8.150 nan 0.000 0.612 1167 R N 1.508 122.015 120.500 0.011 0.000 2.371 1167 R HA 0.611 4.951 4.340 0.000 0.000 0.312 1167 R C -0.173 176.132 176.300 0.007 0.000 0.980 1167 R CA -0.017 56.089 56.100 0.009 0.000 0.867 1167 R CB 0.833 31.139 30.300 0.010 0.000 1.163 1167 R HN 0.436 nan 8.270 nan 0.000 0.492 1168 A N 0.000 122.823 122.820 0.006 0.000 2.254 1168 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1168 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1168 A CB 0.000 19.001 19.000 0.002 0.000 0.831 1168 A HN 0.000 nan 8.150 nan 0.000 0.486