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 1icj_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 58.216 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 3.072 123.002 119.914 0.026 0.000 2.406 1002 V HA 0.421 4.541 4.120 0.000 0.000 0.272 1002 V C -0.139 175.960 176.094 0.008 0.000 1.043 1002 V CA -0.375 61.940 62.300 0.024 0.000 0.915 1002 V CB 0.599 32.440 31.823 0.030 0.000 0.988 1002 V HN 0.661 nan 8.190 nan 0.000 0.466 1003 L N 3.943 125.165 121.223 -0.002 0.000 2.375 1003 L HA 0.509 4.849 4.340 0.000 0.000 0.268 1003 L C 0.354 177.212 176.870 -0.020 0.000 1.058 1003 L CA -0.480 54.350 54.840 -0.017 0.000 0.803 1003 L CB 1.003 43.044 42.059 -0.030 0.000 1.212 1003 L HN 0.588 nan 8.230 nan 0.000 0.451 1004 Q N 1.170 120.953 119.800 -0.029 0.000 2.304 1004 Q HA 0.278 4.618 4.340 0.000 0.000 0.260 1004 Q C -1.195 174.778 176.000 -0.046 0.000 0.965 1004 Q CA -0.487 55.291 55.803 -0.041 0.000 0.898 1004 Q CB 1.458 30.165 28.738 -0.052 0.000 1.196 1004 Q HN 0.433 nan 8.270 nan 0.000 0.402 1005 V N 6.052 125.942 119.914 -0.039 0.000 2.432 1005 V HA 0.209 4.329 4.120 0.000 0.000 0.275 1005 V C 0.353 176.426 176.094 -0.036 0.000 1.043 1005 V CA -0.479 61.813 62.300 -0.013 0.000 0.925 1005 V CB 0.982 32.837 31.823 0.053 0.000 0.985 1005 V HN 0.745 nan 8.190 nan 0.000 0.466 1006 L N 5.606 126.824 121.223 -0.009 0.000 2.456 1006 L HA 0.348 4.688 4.340 0.000 0.000 0.272 1006 L C 0.257 177.225 176.870 0.163 0.000 1.189 1006 L CA 0.021 54.861 54.840 0.000 0.000 0.846 1006 L CB 0.012 42.083 42.059 0.020 0.000 1.111 1006 L HN 0.653 nan 8.230 nan 0.000 0.475 1007 H N 2.034 121.105 119.070 0.002 0.000 2.529 1007 H HA 0.414 4.970 4.556 0.000 0.000 0.348 1007 H C -0.100 175.228 175.328 -0.000 0.000 1.152 1007 H CA -1.253 54.798 56.048 0.005 0.000 1.202 1007 H CB 2.074 31.839 29.762 0.006 0.000 1.562 1007 H HN 0.528 nan 8.280 nan 0.000 0.515 1008 I N 0.970 121.608 120.570 0.113 0.000 2.872 1008 I HA 0.077 4.247 4.170 0.000 0.000 0.291 1008 I C -1.962 174.188 176.117 0.054 0.000 1.216 1008 I CA -1.511 59.816 61.300 0.045 0.000 1.424 1008 I CB 0.337 38.328 38.000 -0.015 0.000 1.351 1008 I HN 0.461 nan 8.210 nan 0.000 0.592 1009 P HA 0.134 nan 4.420 nan 0.000 0.231 1009 P C -0.534 176.773 177.300 0.012 0.000 1.833 1009 P CA -0.152 62.954 63.100 0.010 0.000 1.023 1009 P CB -0.057 31.642 31.700 -0.002 0.000 1.643 1010 D N 1.805 122.220 120.400 0.025 0.000 2.493 1010 D HA -0.078 4.562 4.640 0.000 0.000 0.240 1010 D C 1.341 177.647 176.300 0.010 0.000 1.142 1010 D CA 0.376 54.387 54.000 0.018 0.000 0.872 1010 D CB 1.184 42.000 40.800 0.027 0.000 1.173 1010 D HN 0.360 nan 8.370 nan 0.000 0.467 1011 E N 3.341 123.539 120.200 -0.002 0.000 2.274 1011 E HA -0.170 4.180 4.350 0.000 0.000 0.194 1011 E C 1.307 177.893 176.600 -0.023 0.000 0.996 1011 E CA 0.470 56.860 56.400 -0.016 0.000 0.840 1011 E CB 0.061 29.747 29.700 -0.025 0.000 0.772 1011 E HN 0.310 nan 8.360 nan 0.000 0.491 1012 R N 0.093 120.587 120.500 -0.009 0.000 2.189 1012 R HA -0.008 4.332 4.340 0.000 0.000 0.223 1012 R C 1.812 178.138 176.300 0.042 0.000 1.092 1012 R CA 0.496 56.586 56.100 -0.016 0.000 0.989 1012 R CB -0.148 30.187 30.300 0.058 0.000 0.876 1012 R HN 0.158 nan 8.270 nan 0.000 0.457 1013 L N 0.620 121.877 121.223 0.056 0.000 2.362 1013 L HA -0.097 4.243 4.340 0.000 0.000 0.219 1013 L C 1.375 178.282 176.870 0.061 0.000 1.134 1013 L CA 1.599 56.489 54.840 0.082 0.000 0.807 1013 L CB -0.369 41.733 42.059 0.072 0.000 0.927 1013 L HN 0.085 nan 8.230 nan 0.000 0.447 1014 R N -0.345 120.160 120.500 0.009 0.000 2.334 1014 R HA 0.149 4.489 4.340 0.000 0.000 0.216 1014 R C 0.398 176.679 176.300 -0.033 0.000 0.905 1014 R CA -0.094 55.998 56.100 -0.013 0.000 1.064 1014 R CB -0.299 29.983 30.300 -0.031 0.000 1.046 1014 R HN 0.303 nan 8.270 nan 0.000 0.508 1015 K N 1.005 121.365 120.400 -0.066 0.000 2.295 1015 K HA 0.233 4.553 4.320 0.000 0.000 0.270 1015 K C -0.165 176.418 176.600 -0.027 0.000 1.011 1015 K CA -0.260 55.952 56.287 -0.125 0.000 0.953 1015 K CB 1.475 33.733 32.500 -0.404 0.000 0.956 1015 K HN -0.250 nan 8.250 nan 0.000 0.477 1016 V N 2.627 122.526 119.914 -0.025 0.000 2.383 1016 V HA 0.208 4.328 4.120 0.000 0.000 0.275 1016 V C 0.274 176.396 176.094 0.047 0.000 1.036 1016 V CA -0.726 61.584 62.300 0.017 0.000 0.889 1016 V CB 0.980 32.803 31.823 0.000 0.000 0.985 1016 V HN 0.894 nan 8.190 nan 0.000 0.459 1017 A N 6.273 129.142 122.820 0.082 0.000 2.407 1017 A HA 0.425 4.745 4.320 0.000 0.000 0.248 1017 A C 0.363 177.981 177.584 0.057 0.000 1.082 1017 A CA -0.287 51.809 52.037 0.098 0.000 0.785 1017 A CB 0.243 19.294 19.000 0.085 0.000 1.020 1017 A HN 0.803 nan 8.150 nan 0.000 0.489 1018 K N 2.168 122.602 120.400 0.055 0.000 2.098 1018 K HA 0.396 4.716 4.320 0.000 0.000 0.261 1018 K C -2.575 174.039 176.600 0.024 0.000 0.987 1018 K CA -1.690 54.617 56.287 0.033 0.000 0.916 1018 K CB 0.738 33.257 32.500 0.032 0.000 1.039 1018 K HN 0.505 nan 8.250 nan 0.000 0.455 1019 P HA 0.016 nan 4.420 nan 0.000 0.271 1019 P C -0.232 177.075 177.300 0.011 0.000 1.218 1019 P CA -0.319 62.787 63.100 0.011 0.000 0.780 1019 P CB 0.527 32.231 31.700 0.007 0.000 0.901 1020 V N 3.692 123.612 119.914 0.010 0.000 2.479 1020 V HA -0.033 4.087 4.120 0.000 0.000 0.281 1020 V C 1.894 177.995 176.094 0.011 0.000 1.031 1020 V CA 0.621 62.927 62.300 0.011 0.000 1.038 1020 V CB -0.261 31.569 31.823 0.012 0.000 0.981 1020 V HN 0.598 nan 8.190 nan 0.000 0.478 1021 E N 2.961 123.168 120.200 0.011 0.000 2.107 1021 E HA -0.059 4.291 4.350 0.000 0.000 0.191 1021 E C 0.787 177.394 176.600 0.012 0.000 0.982 1021 E CA 0.875 57.282 56.400 0.010 0.000 0.809 1021 E CB 0.379 30.085 29.700 0.010 0.000 0.756 1021 E HN 0.781 nan 8.360 nan 0.000 0.459 1022 E N -0.025 120.183 120.200 0.014 0.000 2.343 1022 E HA 0.137 4.487 4.350 0.000 0.000 0.286 1022 E C -1.539 175.072 176.600 0.019 0.000 0.915 1022 E CA -0.326 56.084 56.400 0.016 0.000 0.784 1022 E CB 1.770 31.479 29.700 0.014 0.000 1.251 1022 E HN -0.172 nan 8.360 nan 0.000 0.407 1023 V N 5.620 125.549 119.914 0.024 0.000 2.326 1023 V HA 0.107 4.227 4.120 0.000 0.000 0.249 1023 V C 0.141 176.251 176.094 0.026 0.000 1.114 1023 V CA -0.118 62.200 62.300 0.029 0.000 1.028 1023 V CB -1.049 30.797 31.823 0.039 0.000 1.170 1023 V HN 0.551 nan 8.190 nan 0.000 0.494 1024 N N 4.116 122.830 118.700 0.022 0.000 2.879 1024 N HA 0.603 5.343 4.740 0.000 0.000 0.329 1024 N C 1.081 176.604 175.510 0.021 0.000 1.337 1024 N CA -0.267 52.795 53.050 0.020 0.000 0.844 1024 N CB 0.905 39.401 38.487 0.016 0.000 1.236 1024 N HN 0.197 nan 8.380 nan 0.000 0.601 1025 A N -0.877 121.954 122.820 0.019 0.000 2.019 1025 A HA -0.178 4.142 4.320 0.000 0.000 0.219 1025 A C 1.878 179.473 177.584 0.019 0.000 1.164 1025 A CA 1.596 53.645 52.037 0.019 0.000 0.644 1025 A CB -1.036 17.974 19.000 0.016 0.000 0.805 1025 A HN 0.840 nan 8.150 nan 0.000 0.449 1026 E N -0.181 120.028 120.200 0.015 0.000 2.072 1026 E HA -0.165 4.185 4.350 0.000 0.000 0.191 1026 E C 1.705 178.312 176.600 0.012 0.000 0.985 1026 E CA 1.239 57.646 56.400 0.012 0.000 0.801 1026 E CB -0.121 29.584 29.700 0.009 0.000 0.750 1026 E HN 0.477 nan 8.360 nan 0.000 0.452 1027 I N 1.374 121.953 120.570 0.014 0.000 2.394 1027 I HA -0.226 3.944 4.170 0.000 0.000 0.251 1027 I C 2.301 178.433 176.117 0.024 0.000 1.136 1027 I CA 1.324 62.633 61.300 0.015 0.000 1.425 1027 I CB -1.084 36.927 38.000 0.018 0.000 1.079 1027 I HN 0.257 nan 8.210 nan 0.000 0.425 1028 Q N -0.137 119.682 119.800 0.032 0.000 2.230 1028 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 1028 Q C 2.287 178.316 176.000 0.048 0.000 0.963 1028 Q CA 0.756 56.586 55.803 0.046 0.000 0.866 1028 Q CB -0.038 28.726 28.738 0.044 0.000 0.931 1028 Q HN 0.421 nan 8.270 nan 0.000 0.452 1029 R N 0.936 121.457 120.500 0.034 0.000 2.073 1029 R HA -0.082 4.258 4.340 0.000 0.000 0.229 1029 R C 2.047 178.363 176.300 0.028 0.000 1.120 1029 R CA 0.947 57.066 56.100 0.032 0.000 0.967 1029 R CB -0.107 30.206 30.300 0.021 0.000 0.862 1029 R HN 0.173 nan 8.270 nan 0.000 0.436 1030 I N 0.373 120.950 120.570 0.012 0.000 2.163 1030 I HA -0.293 3.877 4.170 0.000 0.000 0.243 1030 I C 2.221 178.332 176.117 -0.009 0.000 1.085 1030 I CA 1.186 62.482 61.300 -0.007 0.000 1.347 1030 I CB -0.216 37.771 38.000 -0.022 0.000 1.044 1030 I HN 0.065 nan 8.210 nan 0.000 0.408 1031 V N 0.770 120.692 119.914 0.013 0.000 2.332 1031 V HA -0.309 3.811 4.120 0.000 0.000 0.248 1031 V C 2.036 178.195 176.094 0.108 0.000 1.055 1031 V CA 2.084 64.397 62.300 0.021 0.000 1.038 1031 V CB -0.642 31.232 31.823 0.085 0.000 0.651 1031 V HN 0.412 nan 8.190 nan 0.000 0.450 1032 D N -0.275 120.210 120.400 0.142 0.000 2.144 1032 D HA -0.128 4.512 4.640 0.000 0.000 0.200 1032 D C 1.907 178.298 176.300 0.152 0.000 0.978 1032 D CA 1.150 55.265 54.000 0.193 0.000 0.833 1032 D CB -0.306 40.569 40.800 0.124 0.000 0.961 1032 D HN 0.413 nan 8.370 nan 0.000 0.470 1033 D N -0.139 120.306 120.400 0.076 0.000 2.144 1033 D HA -0.054 4.586 4.640 0.000 0.000 0.200 1033 D C 2.138 178.450 176.300 0.019 0.000 0.978 1033 D CA 0.507 54.535 54.000 0.047 0.000 0.833 1033 D CB -0.157 40.652 40.800 0.015 0.000 0.961 1033 D HN 0.228 nan 8.370 nan 0.000 0.470 1034 M N -0.573 119.005 119.600 -0.037 0.000 2.117 1034 M HA -0.131 4.349 4.480 0.000 0.000 0.262 1034 M C 1.862 178.052 176.300 -0.184 0.000 1.065 1034 M CA 1.023 56.240 55.300 -0.138 0.000 1.114 1034 M CB -0.162 32.300 32.600 -0.229 0.000 1.361 1034 M HN -0.059 nan 8.290 nan 0.000 0.408 1035 F N 0.643 120.549 119.950 -0.074 0.000 2.102 1035 F HA -0.229 4.298 4.527 0.000 0.000 0.298 1035 F C 2.496 178.255 175.800 -0.068 0.000 1.105 1035 F CA 1.909 59.819 58.000 -0.149 0.000 1.239 1035 F CB -0.729 38.267 39.000 -0.007 0.000 0.991 1035 F HN 0.229 nan 8.300 nan 0.000 0.474 1036 E N -0.464 119.892 120.200 0.261 0.000 2.085 1036 E HA -0.204 4.146 4.350 0.000 0.000 0.194 1036 E C 1.986 178.671 176.600 0.141 0.000 0.994 1036 E CA 1.984 58.519 56.400 0.225 0.000 0.801 1036 E CB -0.117 29.673 29.700 0.150 0.000 0.743 1036 E HN 0.305 nan 8.360 nan 0.000 0.453 1037 T N 0.825 115.414 114.554 0.057 0.000 2.777 1037 T HA -0.152 4.198 4.350 0.000 0.000 0.266 1037 T C 1.777 176.479 174.700 0.003 0.000 1.040 1037 T CA 1.334 63.446 62.100 0.021 0.000 1.141 1037 T CB -0.205 68.652 68.868 -0.019 0.000 0.868 1037 T HN 0.250 nan 8.240 nan 0.000 0.444 1038 M N -0.076 119.479 119.600 -0.075 0.000 2.117 1038 M HA -0.121 4.359 4.480 0.000 0.000 0.262 1038 M C 1.820 178.087 176.300 -0.055 0.000 1.065 1038 M CA 1.754 56.974 55.300 -0.134 0.000 1.114 1038 M CB -0.203 32.220 32.600 -0.295 0.000 1.361 1038 M HN 0.243 nan 8.290 nan 0.000 0.408 1039 Y N 0.056 120.410 120.300 0.089 0.000 2.242 1039 Y HA -0.044 4.506 4.550 0.000 0.000 0.291 1039 Y C 2.645 178.574 175.900 0.049 0.000 1.137 1039 Y CA 1.210 59.353 58.100 0.073 0.000 1.181 1039 Y CB -1.293 37.214 38.460 0.078 0.000 0.989 1039 Y HN 0.349 nan 8.280 nan 0.000 0.527 1040 A N 0.084 123.022 122.820 0.196 0.000 1.933 1040 A HA -0.140 4.180 4.320 0.000 0.000 0.218 1040 A C 1.966 179.604 177.584 0.090 0.000 1.175 1040 A CA 1.680 53.789 52.037 0.120 0.000 0.628 1040 A CB -0.344 18.710 19.000 0.089 0.000 0.814 1040 A HN 0.349 nan 8.150 nan 0.000 0.444 1041 E N -0.207 120.040 120.200 0.077 0.000 2.489 1041 E HA 0.013 4.364 4.350 0.000 0.000 0.193 1041 E C -0.516 176.122 176.600 0.062 0.000 1.057 1041 E CA 0.381 56.818 56.400 0.061 0.000 0.866 1041 E CB -0.147 29.582 29.700 0.048 0.000 0.916 1041 E HN 0.713 nan 8.360 nan 0.000 0.500 1042 E N -0.031 120.220 120.200 0.085 0.000 2.320 1042 E HA -0.165 4.185 4.350 0.000 0.000 0.234 1042 E C 0.365 176.999 176.600 0.057 0.000 1.183 1042 E CA 0.428 56.881 56.400 0.089 0.000 0.713 1042 E CB -1.794 27.948 29.700 0.071 0.000 1.226 1042 E HN 0.266 nan 8.360 nan 0.000 0.382 1043 G N 0.401 109.221 108.800 0.034 0.000 2.531 1043 G HA2 0.605 4.565 3.960 0.000 0.000 0.313 1043 G HA3 0.605 4.565 3.960 0.000 0.000 0.313 1043 G C 0.892 175.788 174.900 -0.006 0.000 1.238 1043 G CA -0.273 44.828 45.100 0.002 0.000 0.994 1043 G HN 0.276 nan 8.290 nan 0.000 0.493 1044 I N -2.867 117.687 120.570 -0.026 0.000 4.082 1044 I HA 0.522 4.692 4.170 0.000 0.000 0.337 1044 I C 0.607 176.699 176.117 -0.041 0.000 1.352 1044 I CA -0.253 61.036 61.300 -0.018 0.000 1.097 1044 I CB 0.710 38.704 38.000 -0.010 0.000 1.048 1044 I HN 0.514 nan 8.210 nan 0.000 0.393 1045 G N 1.719 110.480 108.800 -0.065 0.000 2.720 1045 G HA2 0.648 4.608 3.960 0.000 0.000 0.295 1045 G HA3 0.648 4.608 3.960 0.000 0.000 0.295 1045 G C -2.233 172.627 174.900 -0.065 0.000 1.437 1045 G CA -0.531 44.532 45.100 -0.063 0.000 0.886 1045 G HN 0.062 nan 8.290 nan 0.000 0.509 1046 L N 0.749 121.915 121.223 -0.095 0.000 2.526 1046 L HA 0.836 5.176 4.340 0.000 0.000 0.263 1046 L C -0.226 176.579 176.870 -0.109 0.000 0.943 1046 L CA -0.421 54.353 54.840 -0.110 0.000 0.859 1046 L CB 1.863 43.821 42.059 -0.169 0.000 1.313 1046 L HN 1.124 nan 8.230 nan 0.000 0.406 1047 A N 3.114 125.872 122.820 -0.104 0.000 2.306 1047 A HA 0.785 5.105 4.320 0.000 0.000 0.330 1047 A C 1.019 178.528 177.584 -0.125 0.000 1.146 1047 A CA 0.026 52.018 52.037 -0.076 0.000 0.827 1047 A CB 1.327 20.337 19.000 0.016 0.000 1.178 1047 A HN 1.274 nan 8.150 nan 0.000 0.490 1048 A N 0.827 123.585 122.820 -0.103 0.000 1.940 1048 A HA -0.120 4.200 4.320 0.000 0.000 0.219 1048 A C 2.228 179.701 177.584 -0.185 0.000 1.176 1048 A CA 2.718 54.673 52.037 -0.136 0.000 0.631 1048 A CB -1.176 17.753 19.000 -0.118 0.000 0.814 1048 A HN 1.527 nan 8.150 nan 0.000 0.446 1049 T N -1.312 113.159 114.554 -0.139 0.000 2.977 1049 T HA -0.169 4.181 4.350 0.000 0.000 0.271 1049 T C 1.721 176.370 174.700 -0.084 0.000 1.105 1049 T CA 1.730 63.754 62.100 -0.125 0.000 1.116 1049 T CB -0.441 68.510 68.868 0.139 0.000 0.878 1049 T HN 0.652 nan 8.240 nan 0.000 0.509 1050 Q N 0.357 120.068 119.800 -0.148 0.000 2.311 1050 Q HA 0.069 4.410 4.340 0.000 0.000 0.203 1050 Q C 1.966 177.910 176.000 -0.094 0.000 0.954 1050 Q CA 1.225 56.942 55.803 -0.143 0.000 0.885 1050 Q CB 0.124 28.718 28.738 -0.241 0.000 0.963 1050 Q HN 0.695 nan 8.270 nan 0.000 0.471 1051 V N -3.037 116.805 119.914 -0.119 0.000 3.271 1051 V HA 0.214 4.334 4.120 0.000 0.000 0.327 1051 V C -0.223 175.800 176.094 -0.118 0.000 1.389 1051 V CA 0.173 62.413 62.300 -0.100 0.000 1.156 1051 V CB 0.096 31.861 31.823 -0.097 0.000 1.103 1051 V HN 0.182 nan 8.190 nan 0.000 0.453 1052 D N 0.402 120.709 120.400 -0.156 0.000 2.835 1052 D HA -0.200 4.440 4.640 0.000 0.000 0.230 1052 D C -0.343 175.724 176.300 -0.388 0.000 1.130 1052 D CA 0.959 54.852 54.000 -0.179 0.000 0.738 1052 D CB -1.476 39.322 40.800 -0.002 0.000 1.090 1052 D HN 0.705 nan 8.370 nan 0.000 0.433 1053 I N 1.410 121.661 120.570 -0.532 0.000 2.420 1053 I HA 0.160 4.330 4.170 0.000 0.000 0.282 1053 I C 0.264 176.059 176.117 -0.536 0.000 1.019 1053 I CA -0.768 60.284 61.300 -0.413 0.000 1.130 1053 I CB 1.355 39.233 38.000 -0.203 0.000 1.262 1053 I HN 0.027 nan 8.210 nan 0.000 0.454 1054 H N 6.349 125.413 119.070 -0.010 0.000 2.553 1054 H HA 0.368 4.924 4.556 0.000 0.000 0.222 1054 H C -0.448 174.878 175.328 -0.004 0.000 1.779 1054 H CA 0.015 56.059 56.048 -0.006 0.000 1.241 1054 H CB 0.136 29.895 29.762 -0.005 0.000 1.647 1054 H HN 0.567 nan 8.280 nan 0.000 0.523 1055 Q N 0.502 120.293 119.800 -0.014 0.000 2.413 1055 Q HA 0.394 4.734 4.340 0.000 0.000 0.276 1055 Q C 0.045 176.045 176.000 -0.001 0.000 1.099 1055 Q CA -1.036 54.769 55.803 0.003 0.000 0.814 1055 Q CB 2.572 31.303 28.738 -0.011 0.000 1.379 1055 Q HN 0.342 nan 8.270 nan 0.000 0.436 1056 R N 1.681 122.187 120.500 0.009 0.000 3.247 1056 R HA 0.280 4.620 4.340 0.000 0.000 0.212 1056 R C -0.549 175.752 176.300 0.002 0.000 1.604 1056 R CA 0.357 56.463 56.100 0.010 0.000 1.279 1056 R CB -0.597 29.710 30.300 0.012 0.000 1.277 1056 R HN 0.364 nan 8.270 nan 0.000 0.669 1057 I N 3.004 123.568 120.570 -0.011 0.000 2.499 1057 I HA 0.415 4.585 4.170 0.000 0.000 0.288 1057 I C -0.374 175.719 176.117 -0.041 0.000 1.048 1057 I CA -0.778 60.508 61.300 -0.023 0.000 1.062 1057 I CB 2.096 40.072 38.000 -0.041 0.000 1.238 1057 I HN 0.240 nan 8.210 nan 0.000 0.426 1058 I N 6.344 126.891 120.570 -0.039 0.000 2.582 1058 I HA 0.491 4.661 4.170 0.000 0.000 0.292 1058 I C -0.559 175.480 176.117 -0.129 0.000 1.066 1058 I CA -1.018 60.247 61.300 -0.058 0.000 1.053 1058 I CB 2.419 40.423 38.000 0.006 0.000 1.241 1058 I HN 0.293 nan 8.210 nan 0.000 0.421 1059 V N 4.466 124.225 119.914 -0.259 0.000 2.715 1059 V HA 0.739 4.859 4.120 0.000 0.000 0.310 1059 V C -0.645 175.293 176.094 -0.260 0.000 1.054 1059 V CA -0.499 61.525 62.300 -0.461 0.000 0.928 1059 V CB 2.027 33.080 31.823 -1.282 0.000 1.007 1059 V HN 0.610 nan 8.190 nan 0.000 0.437 1060 I N 2.542 123.070 120.570 -0.071 0.000 2.722 1060 I HA 0.598 4.768 4.170 0.000 0.000 0.295 1060 I C -1.701 174.523 176.117 0.180 0.000 1.161 1060 I CA -0.206 61.117 61.300 0.038 0.000 1.032 1060 I CB 2.490 40.525 38.000 0.059 0.000 1.244 1060 I HN 0.776 nan 8.210 nan 0.000 0.421 1061 D N 4.357 124.836 120.400 0.131 0.000 2.478 1061 D HA 0.249 4.889 4.640 0.000 0.000 0.240 1061 D C -0.016 176.349 176.300 0.108 0.000 1.364 1061 D CA -0.279 53.822 54.000 0.167 0.000 0.987 1061 D CB 2.066 43.032 40.800 0.276 0.000 1.328 1061 D HN 0.299 nan 8.370 nan 0.000 0.584 1062 V N 1.668 121.630 119.914 0.079 0.000 3.596 1062 V HA 0.280 4.400 4.120 0.000 0.000 0.289 1062 V C 0.799 176.922 176.094 0.048 0.000 1.336 1062 V CA 0.149 62.478 62.300 0.050 0.000 1.137 1062 V CB -0.622 31.219 31.823 0.031 0.000 0.966 1062 V HN 0.431 nan 8.190 nan 0.000 0.428 1063 S N -0.127 115.611 115.700 0.062 0.000 2.603 1063 S HA 0.311 4.781 4.470 0.000 0.000 0.268 1063 S C 0.786 175.409 174.600 0.039 0.000 1.317 1063 S CA 0.086 58.313 58.200 0.044 0.000 1.012 1063 S CB 1.430 64.654 63.200 0.040 0.000 0.926 1063 S HN 0.519 nan 8.310 nan 0.000 0.539 1064 E N 1.152 121.365 120.200 0.021 0.000 2.106 1064 E HA -0.094 4.256 4.350 0.000 0.000 0.192 1064 E C 1.051 177.658 176.600 0.011 0.000 0.984 1064 E CA 0.912 57.321 56.400 0.015 0.000 0.806 1064 E CB -0.131 29.573 29.700 0.006 0.000 0.750 1064 E HN 0.602 nan 8.360 nan 0.000 0.458 1065 N N 0.507 119.209 118.700 0.003 0.000 2.336 1065 N HA 0.016 4.756 4.740 0.000 0.000 0.189 1065 N C -0.519 174.977 175.510 -0.024 0.000 1.113 1065 N CA 0.202 53.244 53.050 -0.014 0.000 0.858 1065 N CB 0.491 38.964 38.487 -0.024 0.000 0.970 1065 N HN -0.010 nan 8.380 nan 0.000 0.471 1066 R N 1.264 121.771 120.500 0.012 0.000 3.332 1066 R HA -0.131 4.209 4.340 0.000 0.000 0.263 1066 R C -0.703 175.565 176.300 -0.053 0.000 1.053 1066 R CA 0.758 56.879 56.100 0.034 0.000 0.705 1066 R CB -2.800 27.486 30.300 -0.023 0.000 1.166 1066 R HN 0.487 nan 8.270 nan 0.000 0.427 1067 D N -1.734 118.656 120.400 -0.016 0.000 2.712 1067 D HA 0.105 4.745 4.640 0.000 0.000 0.300 1067 D C -0.242 176.039 176.300 -0.032 0.000 1.521 1067 D CA -0.351 53.612 54.000 -0.061 0.000 0.790 1067 D CB 0.365 41.118 40.800 -0.079 0.000 1.155 1067 D HN 0.377 nan 8.370 nan 0.000 0.456 1068 E N 1.008 121.220 120.200 0.020 0.000 2.489 1068 E HA 0.291 4.641 4.350 0.000 0.000 0.232 1068 E C -0.666 175.957 176.600 0.039 0.000 0.990 1068 E CA -0.534 55.874 56.400 0.013 0.000 0.768 1068 E CB 0.730 30.446 29.700 0.027 0.000 1.270 1068 E HN 0.007 nan 8.360 nan 0.000 0.423 1069 R N 2.615 123.090 120.500 -0.043 0.000 2.248 1069 R HA 0.268 4.608 4.340 0.000 0.000 0.328 1069 R C -0.647 175.724 176.300 0.119 0.000 1.067 1069 R CA -0.489 55.565 56.100 -0.076 0.000 0.924 1069 R CB 0.626 30.588 30.300 -0.563 0.000 1.013 1069 R HN 0.263 nan 8.270 nan 0.000 0.454 1070 L N 4.236 125.640 121.223 0.303 0.000 2.325 1070 L HA 0.396 4.736 4.340 0.000 0.000 0.281 1070 L C -1.105 175.937 176.870 0.286 0.000 1.004 1070 L CA -0.588 54.383 54.840 0.217 0.000 0.823 1070 L CB 1.981 44.130 42.059 0.150 0.000 1.236 1070 L HN 0.272 nan 8.230 nan 0.000 0.415 1071 V N 6.517 126.571 119.914 0.234 0.000 2.417 1071 V HA 0.469 4.589 4.120 0.000 0.000 0.291 1071 V C -0.262 175.984 176.094 0.253 0.000 1.024 1071 V CA -0.524 61.897 62.300 0.202 0.000 0.861 1071 V CB 1.598 33.549 31.823 0.213 0.000 0.985 1071 V HN 0.587 nan 8.190 nan 0.000 0.436 1072 L N 6.454 127.780 121.223 0.172 0.000 2.318 1072 L HA 0.618 4.958 4.340 0.000 0.000 0.277 1072 L C -0.681 176.235 176.870 0.077 0.000 1.008 1072 L CA -0.268 54.666 54.840 0.156 0.000 0.846 1072 L CB 1.447 43.564 42.059 0.097 0.000 1.220 1072 L HN 0.465 nan 8.230 nan 0.000 0.423 1073 I N 3.888 124.504 120.570 0.078 0.000 2.377 1073 I HA 0.301 4.471 4.170 0.000 0.000 0.293 1073 I C -0.105 176.015 176.117 0.004 0.000 0.987 1073 I CA -0.537 60.786 61.300 0.039 0.000 1.185 1073 I CB 1.354 39.387 38.000 0.055 0.000 1.341 1073 I HN 0.619 nan 8.210 nan 0.000 0.455 1074 N N 4.043 122.741 118.700 -0.002 0.000 2.714 1074 N HA -0.121 4.619 4.740 0.000 0.000 0.253 1074 N C -2.405 173.081 175.510 -0.040 0.000 1.024 1074 N CA 0.234 53.275 53.050 -0.015 0.000 0.726 1074 N CB -1.319 37.160 38.487 -0.014 0.000 0.908 1074 N HN 0.386 nan 8.380 nan 0.000 0.542 1075 P HA 0.086 nan 4.420 nan 0.000 0.271 1075 P C -0.096 177.173 177.300 -0.051 0.000 1.216 1075 P CA 0.362 63.423 63.100 -0.065 0.000 0.776 1075 P CB 0.737 32.416 31.700 -0.036 0.000 0.881 1076 E N 2.082 122.241 120.200 -0.069 0.000 2.248 1076 E HA 0.472 4.822 4.350 0.000 0.000 0.267 1076 E C -1.239 175.335 176.600 -0.044 0.000 0.877 1076 E CA -1.312 55.060 56.400 -0.046 0.000 0.759 1076 E CB 1.405 31.079 29.700 -0.043 0.000 1.182 1076 E HN 0.170 nan 8.360 nan 0.000 0.418 1077 L N 4.587 125.795 121.223 -0.025 0.000 2.315 1077 L HA 0.209 4.550 4.340 0.000 0.000 0.283 1077 L C -0.156 176.703 176.870 -0.017 0.000 1.089 1077 L CA 0.033 54.862 54.840 -0.018 0.000 0.833 1077 L CB 0.449 42.505 42.059 -0.005 0.000 1.170 1077 L HN 0.869 nan 8.230 nan 0.000 0.442 1078 L N 3.259 124.471 121.223 -0.019 0.000 2.221 1078 L HA 0.308 4.648 4.340 0.000 0.000 0.202 1078 L C 0.258 177.123 176.870 -0.008 0.000 1.074 1078 L CA 0.379 55.210 54.840 -0.016 0.000 0.795 1078 L CB 0.001 42.048 42.059 -0.019 0.000 0.960 1078 L HN 0.625 nan 8.230 nan 0.000 0.458 1079 E N -0.243 119.954 120.200 -0.005 0.000 2.372 1079 E HA 0.428 4.778 4.350 0.000 0.000 0.279 1079 E C -1.321 175.279 176.600 0.001 0.000 0.946 1079 E CA -0.735 55.664 56.400 -0.001 0.000 0.769 1079 E CB 2.393 32.093 29.700 0.000 0.000 1.230 1079 E HN 0.026 nan 8.360 nan 0.000 0.442 1080 K N -0.475 119.926 120.400 0.002 0.000 2.512 1080 K HA 0.826 5.146 4.320 0.000 0.000 0.263 1080 K C -1.129 175.472 176.600 0.002 0.000 0.966 1080 K CA -0.902 55.387 56.287 0.002 0.000 0.851 1080 K CB 2.153 34.655 32.500 0.003 0.000 1.395 1080 K HN 0.511 nan 8.250 nan 0.000 0.440 1081 S N -0.351 115.350 115.700 0.001 0.000 2.588 1081 S HA 0.818 5.288 4.470 0.000 0.000 0.269 1081 S C 0.005 174.603 174.600 -0.002 0.000 1.157 1081 S CA -0.176 58.024 58.200 -0.000 0.000 0.824 1081 S CB 1.083 64.283 63.200 0.001 0.000 1.126 1081 S HN 1.779 nan 8.310 nan 0.000 0.464 1082 G N 0.570 109.369 108.800 -0.003 0.000 2.796 1082 G HA2 0.292 4.252 3.960 0.000 0.000 0.571 1082 G HA3 0.292 4.252 3.960 0.000 0.000 0.571 1082 G C -1.036 173.859 174.900 -0.009 0.000 1.370 1082 G CA -0.019 45.078 45.100 -0.005 0.000 0.856 1082 G HN 1.813 nan 8.290 nan 0.000 0.538 1083 E N -0.729 119.464 120.200 -0.012 0.000 2.321 1083 E HA 0.735 5.085 4.350 0.000 0.000 0.278 1083 E C -0.228 176.358 176.600 -0.023 0.000 0.902 1083 E CA -0.118 56.271 56.400 -0.019 0.000 0.758 1083 E CB 1.410 31.101 29.700 -0.015 0.000 1.213 1083 E HN 1.346 nan 8.360 nan 0.000 0.426 1084 T N -0.505 114.029 114.554 -0.033 0.000 2.669 1084 T HA 0.929 5.279 4.350 0.000 0.000 0.283 1084 T C -0.016 174.653 174.700 -0.053 0.000 1.019 1084 T CA -0.777 61.301 62.100 -0.038 0.000 1.039 1084 T CB 1.902 70.749 68.868 -0.036 0.000 1.374 1084 T HN 0.836 nan 8.240 nan 0.000 0.523 1085 G N 0.385 109.151 108.800 -0.055 0.000 2.657 1085 G HA2 0.552 4.512 3.960 0.000 0.000 0.303 1085 G HA3 0.552 4.512 3.960 0.000 0.000 0.303 1085 G C -1.178 173.681 174.900 -0.069 0.000 1.457 1085 G CA -0.855 44.201 45.100 -0.072 0.000 0.982 1085 G HN 1.098 nan 8.290 nan 0.000 0.583 1086 I N -2.015 118.503 120.570 -0.086 0.000 3.170 1086 I HA 0.758 4.928 4.170 0.000 0.000 0.312 1086 I C -0.376 175.670 176.117 -0.119 0.000 1.085 1086 I CA -1.396 59.852 61.300 -0.087 0.000 0.999 1086 I CB 2.382 40.333 38.000 -0.082 0.000 1.233 1086 I HN 0.358 nan 8.210 nan 0.000 0.467 1087 E N 2.068 122.199 120.200 -0.115 0.000 2.070 1087 E HA 0.174 4.524 4.350 0.000 0.000 0.282 1087 E C -0.951 175.520 176.600 -0.215 0.000 1.104 1087 E CA -0.090 56.219 56.400 -0.151 0.000 0.876 1087 E CB 0.597 30.237 29.700 -0.100 0.000 1.055 1087 E HN 0.427 nan 8.360 nan 0.000 0.401 1088 E N 1.492 121.476 120.200 -0.360 0.000 2.301 1088 E HA 0.346 4.696 4.350 0.000 0.000 0.275 1088 E C 0.122 176.392 176.600 -0.550 0.000 1.030 1088 E CA -0.490 55.645 56.400 -0.442 0.000 0.852 1088 E CB 1.442 30.845 29.700 -0.494 0.000 1.060 1088 E HN 0.518 nan 8.360 nan 0.000 0.401 1089 G N 0.588 109.222 108.800 -0.277 0.000 2.705 1089 G HA2 0.538 4.498 3.960 0.000 0.000 0.299 1089 G HA3 0.538 4.498 3.960 0.000 0.000 0.299 1089 G C -1.321 173.674 174.900 0.158 0.000 1.315 1089 G CA -0.350 44.718 45.100 -0.052 0.000 1.045 1089 G HN 0.620 nan 8.290 nan 0.000 0.517 1090 C N -0.067 119.412 119.300 0.297 0.000 3.146 1090 C HA 0.345 4.805 4.460 0.000 0.000 0.405 1090 C C 1.369 176.474 174.990 0.192 0.000 1.012 1090 C CA -0.670 58.563 59.018 0.358 0.000 1.217 1090 C CB 0.074 28.195 27.740 0.634 0.000 1.599 1090 C HN 0.723 nan 8.230 nan 0.000 0.567 1091 L N 2.991 124.292 121.223 0.130 0.000 2.265 1091 L HA -0.033 4.307 4.340 0.000 0.000 0.215 1091 L C 2.174 179.072 176.870 0.047 0.000 1.117 1091 L CA 1.448 56.329 54.840 0.068 0.000 0.782 1091 L CB -0.223 41.870 42.059 0.057 0.000 0.914 1091 L HN 0.792 nan 8.230 nan 0.000 0.441 1092 S N -0.399 115.351 115.700 0.083 0.000 2.562 1092 S HA 0.214 4.684 4.470 0.000 0.000 0.221 1092 S C 0.965 175.539 174.600 -0.043 0.000 0.975 1092 S CA 0.403 58.652 58.200 0.081 0.000 0.918 1092 S CB 0.117 63.380 63.200 0.106 0.000 0.772 1092 S HN 0.280 nan 8.310 nan 0.000 0.531 1093 I N 2.559 123.098 120.570 -0.052 0.000 2.925 1093 I HA 0.236 4.406 4.170 0.000 0.000 0.296 1093 I C -2.850 173.229 176.117 -0.063 0.000 1.413 1093 I CA -2.119 59.130 61.300 -0.084 0.000 0.932 1093 I CB 1.303 39.239 38.000 -0.107 0.000 1.873 1093 I HN -0.171 nan 8.210 nan 0.000 0.619 1094 P HA 0.043 nan 4.420 nan 0.000 0.263 1094 P C 0.198 177.474 177.300 -0.040 0.000 1.195 1094 P CA 0.786 63.798 63.100 -0.146 0.000 0.762 1094 P CB 0.660 32.191 31.700 -0.280 0.000 0.799 1095 E N -1.211 118.994 120.200 0.008 0.000 3.916 1095 E HA -0.192 4.158 4.350 0.000 0.000 0.331 1095 E C -0.065 176.566 176.600 0.053 0.000 0.729 1095 E CA 0.798 57.214 56.400 0.026 0.000 1.222 1095 E CB -0.883 28.825 29.700 0.013 0.000 1.633 1095 E HN 0.581 nan 8.360 nan 0.000 0.437 1096 Q N 0.367 120.225 119.800 0.095 0.000 2.222 1096 Q HA 0.604 4.944 4.340 0.000 0.000 0.252 1096 Q C -0.105 176.026 176.000 0.218 0.000 0.926 1096 Q CA -0.054 55.842 55.803 0.155 0.000 0.899 1096 Q CB 1.653 30.499 28.738 0.180 0.000 1.250 1096 Q HN 0.141 nan 8.270 nan 0.000 0.441 1097 R N -0.033 120.560 120.500 0.154 0.000 2.651 1097 R HA 0.850 5.190 4.340 0.000 0.000 0.278 1097 R C -1.461 174.836 176.300 -0.004 0.000 1.010 1097 R CA -0.656 55.449 56.100 0.008 0.000 0.896 1097 R CB 2.261 32.535 30.300 -0.043 0.000 1.211 1097 R HN 0.708 nan 8.270 nan 0.000 0.456 1098 A N 2.602 125.310 122.820 -0.187 0.000 2.540 1098 A HA 0.382 4.702 4.320 0.000 0.000 0.297 1098 A C -1.470 176.015 177.584 -0.166 0.000 1.056 1098 A CA -0.699 51.301 52.037 -0.063 0.000 0.700 1098 A CB 1.415 20.523 19.000 0.179 0.000 1.280 1098 A HN 0.712 nan 8.150 nan 0.000 0.398 1099 L N 2.445 123.620 121.223 -0.080 0.000 2.455 1099 L HA 0.543 4.883 4.340 0.000 0.000 0.272 1099 L C -0.918 175.911 176.870 -0.068 0.000 1.174 1099 L CA 0.106 54.894 54.840 -0.086 0.000 0.869 1099 L CB 0.589 42.618 42.059 -0.050 0.000 1.130 1099 L HN 0.501 nan 8.230 nan 0.000 0.474 1100 V N 6.185 126.028 119.914 -0.118 0.000 2.709 1100 V HA 0.442 4.562 4.120 0.000 0.000 0.308 1100 V C -2.218 173.757 176.094 -0.198 0.000 1.062 1100 V CA -1.564 60.640 62.300 -0.159 0.000 0.901 1100 V CB 2.143 33.832 31.823 -0.222 0.000 1.003 1100 V HN 0.719 nan 8.190 nan 0.000 0.425 1101 P HA 0.385 nan 4.420 nan 0.000 0.271 1101 P C -0.811 176.359 177.300 -0.217 0.000 1.226 1101 P CA -0.212 62.792 63.100 -0.159 0.000 0.765 1101 P CB 0.469 32.119 31.700 -0.084 0.000 0.835 1102 R N 1.719 122.138 120.500 -0.135 0.000 2.867 1102 R HA 0.735 5.075 4.340 0.000 0.000 0.268 1102 R C -0.480 175.785 176.300 -0.057 0.000 1.014 1102 R CA -1.234 54.801 56.100 -0.108 0.000 0.946 1102 R CB 1.698 31.940 30.300 -0.096 0.000 1.208 1102 R HN 0.448 nan 8.270 nan 0.000 0.477 1103 A N 0.620 123.417 122.820 -0.037 0.000 2.425 1103 A HA 0.084 4.404 4.320 0.000 0.000 0.249 1103 A C 1.128 178.700 177.584 -0.020 0.000 1.084 1103 A CA -0.001 52.023 52.037 -0.020 0.000 0.781 1103 A CB 0.300 19.295 19.000 -0.009 0.000 1.019 1103 A HN 0.865 nan 8.150 nan 0.000 0.490 1104 E N 1.000 121.192 120.200 -0.015 0.000 2.112 1104 E HA -0.042 4.308 4.350 0.000 0.000 0.190 1104 E C -0.012 176.584 176.600 -0.006 0.000 0.979 1104 E CA 0.882 57.274 56.400 -0.013 0.000 0.814 1104 E CB 0.045 29.738 29.700 -0.011 0.000 0.762 1104 E HN 0.646 nan 8.360 nan 0.000 0.460 1105 K N 0.241 120.640 120.400 -0.003 0.000 2.375 1105 K HA 0.525 4.845 4.320 0.000 0.000 0.249 1105 K C -1.431 175.172 176.600 0.004 0.000 0.942 1105 K CA -0.754 55.534 56.287 0.002 0.000 0.806 1105 K CB 3.033 35.535 32.500 0.004 0.000 1.227 1105 K HN -0.147 nan 8.250 nan 0.000 0.430 1106 V N 1.817 121.736 119.914 0.009 0.000 2.851 1106 V HA 0.328 4.448 4.120 0.000 0.000 0.307 1106 V C -1.356 174.745 176.094 0.012 0.000 1.129 1106 V CA -0.803 61.502 62.300 0.009 0.000 0.932 1106 V CB 2.368 34.197 31.823 0.011 0.000 1.024 1106 V HN 0.681 nan 8.190 nan 0.000 0.426 1107 K N 5.614 126.017 120.400 0.006 0.000 2.413 1107 K HA 0.754 5.074 4.320 0.000 0.000 0.257 1107 K C -1.189 175.405 176.600 -0.011 0.000 0.946 1107 K CA -0.531 55.758 56.287 0.004 0.000 0.823 1107 K CB 1.594 34.096 32.500 0.004 0.000 1.109 1107 K HN 0.699 nan 8.250 nan 0.000 0.427 1108 I N -0.269 120.287 120.570 -0.022 0.000 2.892 1108 I HA 0.628 4.798 4.170 0.000 0.000 0.306 1108 I C -0.969 175.071 176.117 -0.128 0.000 1.078 1108 I CA -1.116 60.146 61.300 -0.063 0.000 1.032 1108 I CB 2.114 40.078 38.000 -0.060 0.000 1.229 1108 I HN 0.509 nan 8.210 nan 0.000 0.435 1109 R N 2.991 123.389 120.500 -0.170 0.000 2.637 1109 R HA 0.932 5.272 4.340 0.000 0.000 0.291 1109 R C -1.281 174.801 176.300 -0.362 0.000 0.963 1109 R CA -0.492 55.447 56.100 -0.269 0.000 0.901 1109 R CB 1.929 32.134 30.300 -0.157 0.000 1.160 1109 R HN 1.071 nan 8.270 nan 0.000 0.457 1110 A N 3.641 126.078 122.820 -0.639 0.000 2.581 1110 A HA 0.509 4.829 4.320 0.000 0.000 0.290 1110 A C -1.705 175.627 177.584 -0.421 0.000 1.119 1110 A CA -0.834 50.890 52.037 -0.522 0.000 0.670 1110 A CB 1.201 19.883 19.000 -0.529 0.000 1.280 1110 A HN 0.583 nan 8.150 nan 0.000 0.425 1111 L N 1.622 122.794 121.223 -0.084 0.000 2.325 1111 L HA 0.423 4.763 4.340 0.000 0.000 0.279 1111 L C 0.076 177.149 176.870 0.338 0.000 1.054 1111 L CA -0.939 53.976 54.840 0.126 0.000 0.804 1111 L CB 1.234 43.339 42.059 0.076 0.000 1.200 1111 L HN 0.958 nan 8.230 nan 0.000 0.436 1112 D N 1.453 122.102 120.400 0.415 0.000 2.425 1112 D HA 0.050 4.690 4.640 0.000 0.000 0.274 1112 D C 0.951 177.345 176.300 0.157 0.000 1.242 1112 D CA -0.488 53.682 54.000 0.283 0.000 1.060 1112 D CB 0.510 41.356 40.800 0.077 0.000 1.112 1112 D HN 0.358 nan 8.370 nan 0.000 0.561 1113 R N -0.979 119.588 120.500 0.110 0.000 2.189 1113 R HA -0.091 4.249 4.340 0.000 0.000 0.223 1113 R C 0.308 176.649 176.300 0.070 0.000 1.092 1113 R CA 0.971 57.127 56.100 0.094 0.000 0.989 1113 R CB -0.037 30.321 30.300 0.096 0.000 0.876 1113 R HN 0.409 nan 8.270 nan 0.000 0.457 1114 D N -1.098 119.339 120.400 0.062 0.000 2.339 1114 D HA 0.083 4.723 4.640 0.000 0.000 0.217 1114 D C 0.884 177.218 176.300 0.057 0.000 1.050 1114 D CA 0.942 54.971 54.000 0.050 0.000 0.856 1114 D CB 0.757 41.579 40.800 0.037 0.000 0.922 1114 D HN 0.454 nan 8.370 nan 0.000 0.518 1115 G N 1.386 110.231 108.800 0.076 0.000 2.143 1115 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 1115 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 1115 G C 0.244 175.192 174.900 0.080 0.000 0.991 1115 G CA -0.101 45.043 45.100 0.073 0.000 0.689 1115 G HN 0.135 nan 8.290 nan 0.000 0.522 1116 K N 0.777 121.238 120.400 0.102 0.000 2.205 1116 K HA 0.430 4.750 4.320 0.000 0.000 0.279 1116 K C -2.519 174.188 176.600 0.179 0.000 1.027 1116 K CA -1.889 54.465 56.287 0.110 0.000 0.932 1116 K CB 1.481 34.036 32.500 0.092 0.000 1.032 1116 K HN 0.087 nan 8.250 nan 0.000 0.466 1117 P HA 0.197 nan 4.420 nan 0.000 0.275 1117 P C -0.842 176.595 177.300 0.227 0.000 1.228 1117 P CA -0.201 62.967 63.100 0.112 0.000 0.786 1117 P CB 0.321 32.046 31.700 0.041 0.000 0.927 1118 F N -1.479 118.481 119.950 0.017 0.000 2.668 1118 F HA 0.636 5.163 4.527 0.000 0.000 0.309 1118 F C -1.004 174.806 175.800 0.016 0.000 1.117 1118 F CA -1.182 56.828 58.000 0.017 0.000 0.951 1118 F CB 1.453 40.465 39.000 0.020 0.000 1.323 1118 F HN 0.152 nan 8.300 nan 0.000 0.451 1119 E N 1.599 121.889 120.200 0.148 0.000 2.207 1119 E HA 0.674 5.024 4.350 0.000 0.000 0.270 1119 E C -1.934 174.777 176.600 0.184 0.000 0.927 1119 E CA -1.208 55.216 56.400 0.040 0.000 0.799 1119 E CB 2.917 32.636 29.700 0.031 0.000 1.172 1119 E HN 0.667 nan 8.360 nan 0.000 0.404 1120 L N 1.602 122.893 121.223 0.113 0.000 2.470 1120 L HA 0.329 4.669 4.340 0.000 0.000 0.268 1120 L C -1.283 175.634 176.870 0.080 0.000 0.964 1120 L CA -0.198 54.737 54.840 0.160 0.000 0.839 1120 L CB 1.895 44.117 42.059 0.272 0.000 1.276 1120 L HN 0.456 nan 8.230 nan 0.000 0.403 1121 E N 3.560 123.801 120.200 0.068 0.000 2.197 1121 E HA 0.766 5.116 4.350 0.000 0.000 0.281 1121 E C -0.996 175.631 176.600 0.045 0.000 0.995 1121 E CA -0.656 55.770 56.400 0.044 0.000 0.808 1121 E CB 1.746 31.466 29.700 0.034 0.000 1.093 1121 E HN 0.753 nan 8.360 nan 0.000 0.394 1122 A N 3.400 126.242 122.820 0.036 0.000 2.435 1122 A HA 0.601 4.921 4.320 0.000 0.000 0.304 1122 A C -1.218 176.378 177.584 0.021 0.000 1.064 1122 A CA -0.823 51.234 52.037 0.033 0.000 0.727 1122 A CB 1.352 20.377 19.000 0.041 0.000 1.284 1122 A HN 0.685 nan 8.150 nan 0.000 0.415 1123 D N -0.368 120.042 120.400 0.016 0.000 2.781 1123 D HA 0.748 5.388 4.640 0.000 0.000 0.295 1123 D C 0.693 176.996 176.300 0.005 0.000 1.143 1123 D CA 0.153 54.157 54.000 0.008 0.000 1.076 1123 D CB 0.092 40.896 40.800 0.006 0.000 1.444 1123 D HN 1.763 nan 8.370 nan 0.000 0.567 1124 G N -0.655 108.143 108.800 -0.002 0.000 2.564 1124 G HA2 -0.312 3.648 3.960 0.000 0.000 0.273 1124 G HA3 -0.312 3.648 3.960 0.000 0.000 0.273 1124 G C 0.749 175.643 174.900 -0.010 0.000 1.242 1124 G CA 0.206 45.302 45.100 -0.006 0.000 0.951 1124 G HN 0.734 nan 8.290 nan 0.000 0.564 1125 L N -0.140 121.076 121.223 -0.011 0.000 2.042 1125 L HA -0.014 4.326 4.340 0.000 0.000 0.210 1125 L C 3.007 179.871 176.870 -0.009 0.000 1.076 1125 L CA 2.272 57.102 54.840 -0.017 0.000 0.749 1125 L CB -0.545 41.505 42.059 -0.016 0.000 0.893 1125 L HN 0.619 nan 8.230 nan 0.000 0.432 1126 L N -0.447 120.779 121.223 0.005 0.000 2.042 1126 L HA -0.232 4.108 4.340 0.000 0.000 0.210 1126 L C 2.717 179.599 176.870 0.020 0.000 1.076 1126 L CA 1.587 56.438 54.840 0.019 0.000 0.749 1126 L CB -0.459 41.618 42.059 0.030 0.000 0.893 1126 L HN 0.329 nan 8.230 nan 0.000 0.432 1127 A N 0.041 122.869 122.820 0.014 0.000 1.902 1127 A HA -0.229 4.091 4.320 0.000 0.000 0.217 1127 A C 2.085 179.674 177.584 0.009 0.000 1.181 1127 A CA 1.685 53.730 52.037 0.013 0.000 0.623 1127 A CB -0.626 18.378 19.000 0.006 0.000 0.818 1127 A HN 0.470 nan 8.150 nan 0.000 0.443 1128 I N -0.796 119.772 120.570 -0.004 0.000 2.252 1128 I HA -0.298 3.872 4.170 0.000 0.000 0.245 1128 I C 2.483 178.608 176.117 0.012 0.000 1.102 1128 I CA 1.041 62.334 61.300 -0.012 0.000 1.385 1128 I CB -0.386 37.591 38.000 -0.038 0.000 1.064 1128 I HN 0.387 nan 8.210 nan 0.000 0.414 1129 C N 0.729 120.030 119.300 0.002 0.000 2.432 1129 C HA -0.133 4.327 4.460 0.000 0.000 0.277 1129 C C 2.714 177.744 174.990 0.068 0.000 1.249 1129 C CA 0.502 59.524 59.018 0.007 0.000 1.725 1129 C CB -0.804 26.929 27.740 -0.013 0.000 2.028 1129 C HN 0.427 nan 8.230 nan 0.000 0.477 1130 I N 0.626 121.230 120.570 0.057 0.000 2.208 1130 I HA -0.317 3.853 4.170 0.000 0.000 0.245 1130 I C 2.673 178.835 176.117 0.074 0.000 1.097 1130 I CA 1.727 63.066 61.300 0.065 0.000 1.363 1130 I CB -0.560 37.471 38.000 0.051 0.000 1.051 1130 I HN 0.506 nan 8.210 nan 0.000 0.413 1131 Q N -0.674 119.165 119.800 0.065 0.000 2.083 1131 Q HA -0.245 4.095 4.340 0.000 0.000 0.198 1131 Q C 2.122 178.170 176.000 0.080 0.000 0.969 1131 Q CA 1.601 57.436 55.803 0.053 0.000 0.838 1131 Q CB -0.289 28.462 28.738 0.022 0.000 0.900 1131 Q HN 0.591 nan 8.270 nan 0.000 0.436 1132 H N 0.633 119.701 119.070 -0.004 0.000 2.319 1132 H HA -0.130 4.426 4.556 0.000 0.000 0.299 1132 H C 1.750 177.085 175.328 0.012 0.000 1.092 1132 H CA 1.560 57.606 56.048 -0.003 0.000 1.302 1132 H CB 0.409 30.180 29.762 0.015 0.000 1.373 1132 H HN 0.096 nan 8.280 nan 0.000 0.497 1133 E N 0.230 120.605 120.200 0.293 0.000 2.107 1133 E HA -0.119 4.231 4.350 0.000 0.000 0.191 1133 E C 2.337 179.032 176.600 0.159 0.000 0.982 1133 E CA 0.947 57.519 56.400 0.287 0.000 0.809 1133 E CB -0.180 29.640 29.700 0.200 0.000 0.756 1133 E HN 0.646 nan 8.360 nan 0.000 0.459 1134 M N 0.657 120.313 119.600 0.093 0.000 2.229 1134 M HA -0.144 4.336 4.480 0.000 0.000 0.264 1134 M C 1.541 177.862 176.300 0.035 0.000 1.063 1134 M CA 1.055 56.390 55.300 0.058 0.000 1.114 1134 M CB -0.175 32.449 32.600 0.040 0.000 1.387 1134 M HN -0.101 nan 8.290 nan 0.000 0.420 1135 D N -0.190 120.205 120.400 -0.008 0.000 2.104 1135 D HA -0.190 4.450 4.640 0.000 0.000 0.194 1135 D C 1.922 178.174 176.300 -0.080 0.000 0.994 1135 D CA 1.262 55.225 54.000 -0.061 0.000 0.830 1135 D CB -0.439 40.289 40.800 -0.120 0.000 0.959 1135 D HN 0.347 nan 8.370 nan 0.000 0.452 1136 H N 0.086 119.149 119.070 -0.011 0.000 2.357 1136 H HA -0.093 4.463 4.556 0.000 0.000 0.296 1136 H C 2.271 177.610 175.328 0.020 0.000 1.108 1136 H CA 0.791 56.839 56.048 -0.000 0.000 1.273 1136 H CB -0.425 29.349 29.762 0.020 0.000 1.367 1136 H HN 0.228 nan 8.280 nan 0.000 0.498 1137 L N 0.811 122.120 121.223 0.143 0.000 2.362 1137 L HA -0.075 4.265 4.340 0.000 0.000 0.219 1137 L C 1.829 178.740 176.870 0.069 0.000 1.134 1137 L CA 0.674 55.573 54.840 0.098 0.000 0.807 1137 L CB -0.029 42.072 42.059 0.069 0.000 0.927 1137 L HN 0.134 nan 8.230 nan 0.000 0.447 1138 V N -4.036 115.906 119.914 0.046 0.000 3.214 1138 V HA 0.532 4.652 4.120 0.000 0.000 0.330 1138 V C 1.071 177.171 176.094 0.009 0.000 1.403 1138 V CA 0.139 62.452 62.300 0.021 0.000 1.143 1138 V CB -0.235 31.591 31.823 0.006 0.000 1.098 1138 V HN 0.395 nan 8.190 nan 0.000 0.463 1139 G N 0.654 109.473 108.800 0.032 0.000 2.160 1139 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 1139 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 1139 G C -0.024 174.864 174.900 -0.020 0.000 1.022 1139 G CA 0.549 45.662 45.100 0.021 0.000 0.741 1139 G HN 0.802 nan 8.290 nan 0.000 0.508 1140 K N -0.230 120.138 120.400 -0.053 0.000 2.270 1140 K HA 0.796 5.116 4.320 0.000 0.000 0.255 1140 K C 0.193 176.681 176.600 -0.187 0.000 0.936 1140 K CA -0.892 55.327 56.287 -0.113 0.000 0.809 1140 K CB 0.911 33.349 32.500 -0.104 0.000 1.131 1140 K HN 0.163 nan 8.250 nan 0.000 0.427 1141 L N 4.525 125.646 121.223 -0.170 0.000 2.319 1141 L HA 0.435 4.775 4.340 0.000 0.000 0.267 1141 L C 0.972 177.798 176.870 -0.073 0.000 1.011 1141 L CA -0.948 53.768 54.840 -0.206 0.000 0.818 1141 L CB 1.031 42.981 42.059 -0.182 0.000 1.316 1141 L HN 0.768 nan 8.230 nan 0.000 0.432 1142 F N 0.628 120.550 119.950 -0.045 0.000 2.269 1142 F HA -0.156 4.371 4.527 0.000 0.000 0.301 1142 F C 2.047 177.966 175.800 0.197 0.000 1.082 1142 F CA 1.039 59.117 58.000 0.131 0.000 1.360 1142 F CB -0.695 38.353 39.000 0.080 0.000 1.041 1142 F HN 0.510 nan 8.300 nan 0.000 0.512 1143 M N -0.348 119.080 119.600 -0.288 0.000 2.460 1143 M HA -0.042 4.439 4.480 0.000 0.000 0.263 1143 M C 0.710 176.994 176.300 -0.026 0.000 1.071 1143 M CA 1.670 56.881 55.300 -0.148 0.000 1.096 1143 M CB -0.845 31.548 32.600 -0.344 0.000 1.408 1143 M HN -0.059 nan 8.290 nan 0.000 0.463 1144 D N 0.611 120.968 120.400 -0.072 0.000 2.310 1144 D HA -0.094 4.546 4.640 0.000 0.000 0.212 1144 D C 1.233 177.398 176.300 -0.225 0.000 0.965 1144 D CA 1.272 55.158 54.000 -0.189 0.000 0.879 1144 D CB -0.365 40.242 40.800 -0.322 0.000 0.921 1144 D HN 0.588 nan 8.370 nan 0.000 0.510 1145 Y N 0.105 120.417 120.300 0.020 0.000 2.529 1145 Y HA 0.168 4.718 4.550 -0.000 0.000 0.290 1145 Y C 1.105 177.028 175.900 0.037 0.000 1.177 1145 Y CA 0.033 58.153 58.100 0.033 0.000 1.305 1145 Y CB 0.113 38.606 38.460 0.055 0.000 1.047 1145 Y HN -0.145 nan 8.280 nan 0.000 0.522 1146 L N -1.025 120.290 121.223 0.153 0.000 2.335 1146 L HA 0.415 4.755 4.340 0.000 0.000 0.268 1146 L C 0.673 177.577 176.870 0.056 0.000 1.016 1146 L CA -1.307 53.602 54.840 0.114 0.000 0.805 1146 L CB 0.973 43.108 42.059 0.126 0.000 1.311 1146 L HN -0.097 nan 8.230 nan 0.000 0.456 1147 S N -0.572 115.156 115.700 0.047 0.000 2.584 1147 S HA 0.170 4.640 4.470 0.000 0.000 0.270 1147 S C -1.965 172.643 174.600 0.014 0.000 1.346 1147 S CA -0.880 57.336 58.200 0.026 0.000 1.018 1147 S CB 0.741 63.956 63.200 0.025 0.000 0.899 1147 S HN 0.406 nan 8.310 nan 0.000 0.542 1148 P HA -0.079 nan 4.420 nan 0.000 0.217 1148 P C 1.353 178.653 177.300 -0.000 0.000 1.148 1148 P CA 0.615 63.713 63.100 -0.004 0.000 0.828 1148 P CB 0.063 31.759 31.700 -0.006 0.000 0.783 1149 L N -0.943 120.283 121.223 0.007 0.000 2.209 1149 L HA 0.000 4.340 4.340 0.000 0.000 0.207 1149 L C 1.860 178.738 176.870 0.013 0.000 1.094 1149 L CA 1.699 56.544 54.840 0.008 0.000 0.790 1149 L CB -0.866 41.199 42.059 0.009 0.000 0.932 1149 L HN -0.035 nan 8.230 nan 0.000 0.447 1150 K N -0.239 120.174 120.400 0.021 0.000 2.155 1150 K HA -0.101 4.219 4.320 0.000 0.000 0.203 1150 K C 1.838 178.451 176.600 0.022 0.000 1.052 1150 K CA 0.766 57.072 56.287 0.031 0.000 0.948 1150 K CB -0.175 32.356 32.500 0.051 0.000 0.728 1150 K HN 0.460 nan 8.250 nan 0.000 0.448 1151 Q N 0.842 120.647 119.800 0.009 0.000 2.124 1151 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 1151 Q C 2.279 178.268 176.000 -0.018 0.000 0.977 1151 Q CA 1.265 57.059 55.803 -0.015 0.000 0.850 1151 Q CB -0.059 28.664 28.738 -0.025 0.000 0.901 1151 Q HN 0.390 nan 8.270 nan 0.000 0.429 1152 Q N 1.095 120.889 119.800 -0.009 0.000 2.123 1152 Q HA -0.153 4.187 4.340 0.000 0.000 0.199 1152 Q C 1.826 177.824 176.000 -0.002 0.000 0.966 1152 Q CA 1.008 56.806 55.803 -0.008 0.000 0.845 1152 Q CB 0.115 28.851 28.738 -0.004 0.000 0.907 1152 Q HN 0.271 nan 8.270 nan 0.000 0.439 1153 R N 0.025 120.528 120.500 0.005 0.000 2.081 1153 R HA -0.038 4.302 4.340 0.000 0.000 0.235 1153 R C 2.380 178.686 176.300 0.009 0.000 1.131 1153 R CA 1.558 57.664 56.100 0.011 0.000 0.960 1153 R CB -0.161 30.151 30.300 0.019 0.000 0.856 1153 R HN 0.315 nan 8.270 nan 0.000 0.436 1154 I N -0.108 120.465 120.570 0.005 0.000 2.286 1154 I HA -0.222 3.948 4.170 0.000 0.000 0.245 1154 I C 2.668 178.774 176.117 -0.019 0.000 1.104 1154 I CA 0.964 62.262 61.300 -0.002 0.000 1.397 1154 I CB -0.185 37.803 38.000 -0.020 0.000 1.072 1154 I HN 0.131 nan 8.210 nan 0.000 0.417 1155 R N 0.633 121.117 120.500 -0.026 0.000 2.096 1155 R HA -0.204 4.136 4.340 0.000 0.000 0.235 1155 R C 2.279 178.574 176.300 -0.008 0.000 1.127 1155 R CA 1.595 57.681 56.100 -0.023 0.000 0.968 1155 R CB -0.054 30.232 30.300 -0.024 0.000 0.861 1155 R HN 0.446 nan 8.270 nan 0.000 0.440 1156 Q N -0.153 119.645 119.800 -0.003 0.000 2.046 1156 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 1156 Q C 2.038 178.042 176.000 0.006 0.000 0.975 1156 Q CA 1.492 57.296 55.803 0.003 0.000 0.836 1156 Q CB 0.059 28.799 28.738 0.004 0.000 0.896 1156 Q HN 0.080 nan 8.270 nan 0.000 0.428 1157 K N -0.026 120.378 120.400 0.006 0.000 2.044 1157 K HA -0.166 4.154 4.320 0.000 0.000 0.210 1157 K C 1.916 178.520 176.600 0.007 0.000 1.049 1157 K CA 1.309 57.601 56.287 0.009 0.000 0.927 1157 K CB -0.374 32.134 32.500 0.013 0.000 0.713 1157 K HN 0.010 nan 8.250 nan 0.000 0.443 1158 V N 1.064 120.978 119.914 -0.001 0.000 2.427 1158 V HA -0.213 3.907 4.120 0.000 0.000 0.248 1158 V C 1.898 178.005 176.094 0.021 0.000 1.051 1158 V CA 1.746 64.042 62.300 -0.006 0.000 1.048 1158 V CB -0.378 31.428 31.823 -0.028 0.000 0.666 1158 V HN 0.363 nan 8.190 nan 0.000 0.456 1159 E N 0.127 120.339 120.200 0.020 0.000 2.106 1159 E HA -0.257 4.093 4.350 0.000 0.000 0.192 1159 E C 2.230 178.846 176.600 0.027 0.000 0.984 1159 E CA 1.282 57.699 56.400 0.028 0.000 0.806 1159 E CB -0.121 29.590 29.700 0.018 0.000 0.750 1159 E HN 0.571 nan 8.360 nan 0.000 0.458 1160 K N 1.395 121.807 120.400 0.020 0.000 2.002 1160 K HA -0.190 4.130 4.320 0.000 0.000 0.209 1160 K C 2.273 178.888 176.600 0.025 0.000 1.048 1160 K CA 1.007 57.305 56.287 0.020 0.000 0.930 1160 K CB -0.239 32.271 32.500 0.015 0.000 0.714 1160 K HN 0.050 nan 8.250 nan 0.000 0.438 1161 L N 1.305 122.544 121.223 0.027 0.000 1.997 1161 L HA -0.303 4.037 4.340 0.000 0.000 0.216 1161 L C 1.739 178.638 176.870 0.049 0.000 1.074 1161 L CA 2.243 57.102 54.840 0.033 0.000 0.763 1161 L CB -0.378 41.696 42.059 0.026 0.000 0.890 1161 L HN 0.329 nan 8.230 nan 0.000 0.434 1162 D N -1.078 119.361 120.400 0.065 0.000 2.091 1162 D HA -0.137 4.503 4.640 0.000 0.000 0.199 1162 D C 2.269 178.597 176.300 0.047 0.000 0.980 1162 D CA 0.999 55.048 54.000 0.081 0.000 0.831 1162 D CB -0.141 40.728 40.800 0.115 0.000 0.987 1162 D HN 0.218 nan 8.370 nan 0.000 0.460 1163 R N -0.026 120.496 120.500 0.037 0.000 2.143 1163 R HA -0.113 4.227 4.340 0.000 0.000 0.239 1163 R C 0.733 177.047 176.300 0.022 0.000 1.126 1163 R CA 0.913 57.027 56.100 0.024 0.000 0.927 1163 R CB -0.232 30.080 30.300 0.020 0.000 0.860 1163 R HN 0.107 nan 8.270 nan 0.000 0.433 1164 L N 1.687 122.924 121.223 0.023 0.000 2.821 1164 L HA 0.088 4.428 4.340 0.000 0.000 0.239 1164 L C 0.518 177.403 176.870 0.024 0.000 1.391 1164 L CA 1.222 56.075 54.840 0.021 0.000 1.231 1164 L CB -0.069 42.002 42.059 0.018 0.000 1.598 1164 L HN 0.280 nan 8.230 nan 0.000 0.428 1165 K N -0.311 120.104 120.400 0.026 0.000 2.612 1165 K HA 0.223 4.543 4.320 0.000 0.000 0.199 1165 K C 0.242 176.856 176.600 0.023 0.000 1.520 1165 K CA 0.108 56.412 56.287 0.028 0.000 1.039 1165 K CB 1.420 33.945 32.500 0.041 0.000 1.286 1165 K HN 0.155 nan 8.250 nan 0.000 0.622 1166 A N 2.595 125.426 122.820 0.019 0.000 3.079 1166 A HA 0.371 4.691 4.320 0.000 0.000 0.315 1166 A C -0.120 177.470 177.584 0.009 0.000 1.334 1166 A CA -0.486 51.559 52.037 0.012 0.000 1.048 1166 A CB 0.012 19.018 19.000 0.011 0.000 1.156 1166 A HN -0.019 nan 8.150 nan 0.000 0.523 1167 R N 0.759 121.264 120.500 0.009 0.000 2.459 1167 R HA 0.657 4.997 4.340 0.000 0.000 0.281 1167 R C 0.369 176.672 176.300 0.005 0.000 1.050 1167 R CA 0.068 56.172 56.100 0.007 0.000 1.055 1167 R CB 1.397 31.702 30.300 0.008 0.000 1.045 1167 R HN 0.554 nan 8.270 nan 0.000 0.495 1168 A N 0.000 122.822 122.820 0.004 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