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 1bs5_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 0.000 174.621 174.600 0.035 0.000 1.055 1001 S CA 0.000 58.219 58.200 0.032 0.000 1.107 1001 S CB 0.000 63.212 63.200 0.021 0.000 0.593 1002 V N 3.486 123.420 119.914 0.033 0.000 2.461 1002 V HA 0.397 4.517 4.120 0.000 0.000 0.275 1002 V C -0.010 176.093 176.094 0.015 0.000 1.047 1002 V CA -0.313 62.006 62.300 0.031 0.000 0.955 1002 V CB 0.435 32.280 31.823 0.036 0.000 0.988 1002 V HN 0.681 nan 8.190 nan 0.000 0.471 1003 L N 3.759 124.986 121.223 0.007 0.000 2.375 1003 L HA 0.503 4.843 4.340 0.000 0.000 0.268 1003 L C 0.325 177.191 176.870 -0.006 0.000 1.058 1003 L CA -0.432 54.404 54.840 -0.007 0.000 0.803 1003 L CB 0.932 42.978 42.059 -0.022 0.000 1.212 1003 L HN 0.585 nan 8.230 nan 0.000 0.451 1004 Q N 0.955 120.747 119.800 -0.014 0.000 2.304 1004 Q HA 0.308 4.648 4.340 0.000 0.000 0.260 1004 Q C -1.203 174.787 176.000 -0.016 0.000 0.965 1004 Q CA -0.453 55.339 55.803 -0.017 0.000 0.898 1004 Q CB 1.451 30.170 28.738 -0.032 0.000 1.196 1004 Q HN 0.425 nan 8.270 nan 0.000 0.402 1005 V N 5.865 125.784 119.914 0.009 0.000 2.439 1005 V HA 0.251 4.371 4.120 0.000 0.000 0.282 1005 V C 0.276 176.407 176.094 0.062 0.000 1.039 1005 V CA -0.524 61.803 62.300 0.044 0.000 0.913 1005 V CB 1.146 33.029 31.823 0.100 0.000 0.983 1005 V HN 0.726 nan 8.190 nan 0.000 0.460 1006 L N 5.388 126.648 121.223 0.062 0.000 2.436 1006 L HA 0.460 4.800 4.340 0.000 0.000 0.265 1006 L C 0.157 177.189 176.870 0.270 0.000 1.168 1006 L CA -0.212 54.667 54.840 0.064 0.000 0.815 1006 L CB 0.144 42.229 42.059 0.044 0.000 1.109 1006 L HN 0.658 nan 8.230 nan 0.000 0.462 1007 H N 1.179 120.251 119.070 0.003 0.000 2.731 1007 H HA 0.467 5.023 4.556 0.000 0.000 0.368 1007 H C -0.302 175.024 175.328 -0.003 0.000 1.168 1007 H CA -1.219 54.831 56.048 0.004 0.000 1.181 1007 H CB 2.399 32.164 29.762 0.005 0.000 1.743 1007 H HN 0.533 nan 8.280 nan 0.000 0.547 1008 I N 0.475 121.113 120.570 0.113 0.000 2.754 1008 I HA 0.128 4.298 4.170 0.000 0.000 0.285 1008 I C -1.956 174.192 176.117 0.053 0.000 1.166 1008 I CA -1.661 59.664 61.300 0.043 0.000 1.417 1008 I CB 0.547 38.536 38.000 -0.018 0.000 1.382 1008 I HN 0.448 nan 8.210 nan 0.000 0.588 1009 P HA 0.096 nan 4.420 nan 0.000 0.254 1009 P C -0.313 176.992 177.300 0.009 0.000 1.620 1009 P CA -0.109 62.995 63.100 0.007 0.000 1.050 1009 P CB -0.131 31.567 31.700 -0.003 0.000 1.539 1010 D N 1.659 122.072 120.400 0.022 0.000 2.531 1010 D HA -0.083 4.557 4.640 0.000 0.000 0.239 1010 D C 0.990 177.297 176.300 0.012 0.000 1.144 1010 D CA 0.600 54.611 54.000 0.017 0.000 0.869 1010 D CB 0.924 41.740 40.800 0.027 0.000 1.160 1010 D HN 0.251 nan 8.370 nan 0.000 0.484 1011 E N 3.049 123.250 120.200 0.001 0.000 2.427 1011 E HA -0.111 4.239 4.350 0.000 0.000 0.196 1011 E C 1.510 178.102 176.600 -0.013 0.000 1.028 1011 E CA 0.257 56.651 56.400 -0.010 0.000 0.864 1011 E CB 0.265 29.953 29.700 -0.020 0.000 0.813 1011 E HN 0.338 nan 8.360 nan 0.000 0.514 1012 R N 0.328 120.832 120.500 0.006 0.000 2.235 1012 R HA -0.015 4.325 4.340 0.000 0.000 0.213 1012 R C 1.608 177.954 176.300 0.076 0.000 1.059 1012 R CA 0.230 56.341 56.100 0.017 0.000 0.997 1012 R CB 0.001 30.351 30.300 0.083 0.000 0.884 1012 R HN 0.039 nan 8.270 nan 0.000 0.462 1013 L N 0.812 122.075 121.223 0.067 0.000 2.456 1013 L HA -0.100 4.240 4.340 0.000 0.000 0.224 1013 L C 1.055 177.964 176.870 0.065 0.000 1.148 1013 L CA 1.577 56.467 54.840 0.084 0.000 0.825 1013 L CB -0.258 41.842 42.059 0.070 0.000 0.937 1013 L HN 0.097 nan 8.230 nan 0.000 0.450 1014 R N -0.529 119.983 120.500 0.019 0.000 2.546 1014 R HA 0.220 4.560 4.340 0.000 0.000 0.320 1014 R C 0.018 176.304 176.300 -0.023 0.000 1.021 1014 R CA -0.107 55.989 56.100 -0.006 0.000 1.088 1014 R CB 0.064 30.349 30.300 -0.026 0.000 1.278 1014 R HN 0.234 nan 8.270 nan 0.000 0.557 1015 K N 1.106 121.489 120.400 -0.028 0.000 2.156 1015 K HA 0.337 4.657 4.320 0.000 0.000 0.271 1015 K C -0.302 176.296 176.600 -0.004 0.000 0.995 1015 K CA -0.604 55.630 56.287 -0.089 0.000 0.890 1015 K CB 2.587 34.885 32.500 -0.337 0.000 1.073 1015 K HN -0.228 nan 8.250 nan 0.000 0.454 1016 V N 3.182 123.087 119.914 -0.015 0.000 2.408 1016 V HA 0.129 4.250 4.120 0.000 0.000 0.267 1016 V C 0.375 176.496 176.094 0.045 0.000 1.047 1016 V CA -0.483 61.828 62.300 0.019 0.000 0.937 1016 V CB 0.780 32.604 31.823 0.002 0.000 0.999 1016 V HN 0.901 nan 8.190 nan 0.000 0.472 1017 A N 7.237 130.106 122.820 0.082 0.000 2.425 1017 A HA 0.373 4.693 4.320 0.000 0.000 0.242 1017 A C 0.444 178.063 177.584 0.057 0.000 1.077 1017 A CA -0.271 51.824 52.037 0.097 0.000 0.781 1017 A CB 0.227 19.277 19.000 0.084 0.000 1.020 1017 A HN 0.727 nan 8.150 nan 0.000 0.494 1018 K N 1.914 122.348 120.400 0.056 0.000 2.144 1018 K HA 0.372 4.692 4.320 0.000 0.000 0.270 1018 K C -2.658 173.957 176.600 0.025 0.000 1.005 1018 K CA -1.808 54.499 56.287 0.034 0.000 0.932 1018 K CB 0.701 33.221 32.500 0.033 0.000 1.021 1018 K HN 0.465 nan 8.250 nan 0.000 0.462 1019 P HA 0.025 nan 4.420 nan 0.000 0.271 1019 P C -0.062 177.244 177.300 0.010 0.000 1.216 1019 P CA -0.310 62.796 63.100 0.011 0.000 0.776 1019 P CB 0.460 32.164 31.700 0.006 0.000 0.881 1020 V N 3.621 123.540 119.914 0.008 0.000 2.485 1020 V HA -0.060 4.060 4.120 0.000 0.000 0.287 1020 V C 2.050 178.150 176.094 0.009 0.000 1.022 1020 V CA 0.624 62.930 62.300 0.009 0.000 1.067 1020 V CB -0.100 31.728 31.823 0.009 0.000 0.967 1020 V HN 0.704 nan 8.190 nan 0.000 0.479 1021 E N 3.751 123.957 120.200 0.010 0.000 2.072 1021 E HA -0.072 4.278 4.350 0.000 0.000 0.190 1021 E C 0.789 177.395 176.600 0.010 0.000 0.982 1021 E CA 0.895 57.300 56.400 0.009 0.000 0.803 1021 E CB 0.397 30.103 29.700 0.009 0.000 0.755 1021 E HN 0.810 nan 8.360 nan 0.000 0.453 1022 E N -0.568 119.639 120.200 0.012 0.000 2.347 1022 E HA 0.163 4.513 4.350 0.000 0.000 0.285 1022 E C -1.604 175.006 176.600 0.017 0.000 0.925 1022 E CA -0.460 55.949 56.400 0.014 0.000 0.779 1022 E CB 2.025 31.732 29.700 0.013 0.000 1.233 1022 E HN -0.093 nan 8.360 nan 0.000 0.414 1023 V N 5.473 125.400 119.914 0.021 0.000 2.326 1023 V HA 0.137 4.257 4.120 0.000 0.000 0.249 1023 V C 0.038 176.147 176.094 0.025 0.000 1.114 1023 V CA -0.191 62.125 62.300 0.026 0.000 1.028 1023 V CB -1.080 30.765 31.823 0.036 0.000 1.170 1023 V HN 0.554 nan 8.190 nan 0.000 0.494 1024 N N 4.019 122.731 118.700 0.021 0.000 3.061 1024 N HA 0.619 5.359 4.740 0.000 0.000 0.346 1024 N C 1.008 176.530 175.510 0.021 0.000 1.392 1024 N CA -0.249 52.813 53.050 0.020 0.000 0.762 1024 N CB 0.853 39.350 38.487 0.016 0.000 1.367 1024 N HN 0.187 nan 8.380 nan 0.000 0.607 1025 A N -1.104 121.727 122.820 0.019 0.000 2.067 1025 A HA -0.083 4.237 4.320 0.000 0.000 0.217 1025 A C 1.834 179.429 177.584 0.018 0.000 1.156 1025 A CA 1.033 53.082 52.037 0.020 0.000 0.683 1025 A CB -0.948 18.063 19.000 0.017 0.000 0.808 1025 A HN 0.802 nan 8.150 nan 0.000 0.455 1026 E N 0.052 120.261 120.200 0.014 0.000 2.077 1026 E HA -0.180 4.170 4.350 0.000 0.000 0.193 1026 E C 1.633 178.239 176.600 0.011 0.000 0.989 1026 E CA 1.318 57.725 56.400 0.011 0.000 0.800 1026 E CB -0.110 29.595 29.700 0.008 0.000 0.746 1026 E HN 0.474 nan 8.360 nan 0.000 0.452 1027 I N 1.189 121.766 120.570 0.013 0.000 2.315 1027 I HA -0.216 3.954 4.170 0.000 0.000 0.248 1027 I C 2.275 178.405 176.117 0.020 0.000 1.117 1027 I CA 1.314 62.621 61.300 0.012 0.000 1.404 1027 I CB -1.045 36.965 38.000 0.016 0.000 1.071 1027 I HN 0.225 nan 8.210 nan 0.000 0.419 1028 Q N -0.210 119.607 119.800 0.030 0.000 2.311 1028 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 1028 Q C 2.260 178.289 176.000 0.049 0.000 0.954 1028 Q CA 0.573 56.403 55.803 0.045 0.000 0.885 1028 Q CB 0.041 28.806 28.738 0.046 0.000 0.963 1028 Q HN 0.386 nan 8.270 nan 0.000 0.471 1029 R N 0.942 121.462 120.500 0.034 0.000 2.062 1029 R HA -0.072 4.268 4.340 0.000 0.000 0.229 1029 R C 2.016 178.332 176.300 0.027 0.000 1.128 1029 R CA 0.969 57.089 56.100 0.033 0.000 0.960 1029 R CB -0.118 30.195 30.300 0.022 0.000 0.855 1029 R HN 0.167 nan 8.270 nan 0.000 0.432 1030 I N 0.366 120.941 120.570 0.009 0.000 2.151 1030 I HA -0.328 3.842 4.170 0.000 0.000 0.243 1030 I C 2.187 178.291 176.117 -0.022 0.000 1.080 1030 I CA 1.338 62.630 61.300 -0.013 0.000 1.339 1030 I CB -0.267 37.716 38.000 -0.028 0.000 1.039 1030 I HN 0.079 nan 8.210 nan 0.000 0.409 1031 V N 0.722 120.633 119.914 -0.006 0.000 2.287 1031 V HA -0.328 3.792 4.120 0.000 0.000 0.248 1031 V C 2.109 178.246 176.094 0.070 0.000 1.053 1031 V CA 2.170 64.459 62.300 -0.019 0.000 1.027 1031 V CB -0.669 31.186 31.823 0.054 0.000 0.646 1031 V HN 0.411 nan 8.190 nan 0.000 0.447 1032 D N -0.065 120.421 120.400 0.143 0.000 2.117 1032 D HA -0.153 4.487 4.640 0.000 0.000 0.197 1032 D C 1.926 178.324 176.300 0.163 0.000 0.987 1032 D CA 1.395 55.518 54.000 0.206 0.000 0.829 1032 D CB -0.342 40.536 40.800 0.131 0.000 0.961 1032 D HN 0.445 nan 8.370 nan 0.000 0.460 1033 D N -0.356 120.091 120.400 0.078 0.000 2.183 1033 D HA -0.053 4.587 4.640 0.000 0.000 0.203 1033 D C 2.114 178.429 176.300 0.026 0.000 0.969 1033 D CA 0.394 54.425 54.000 0.052 0.000 0.842 1033 D CB -0.163 40.648 40.800 0.019 0.000 0.957 1033 D HN 0.239 nan 8.370 nan 0.000 0.484 1034 M N -0.498 119.080 119.600 -0.036 0.000 2.132 1034 M HA -0.124 4.356 4.480 0.000 0.000 0.263 1034 M C 1.767 177.978 176.300 -0.148 0.000 1.065 1034 M CA 1.023 56.244 55.300 -0.131 0.000 1.122 1034 M CB -0.054 32.405 32.600 -0.235 0.000 1.365 1034 M HN -0.084 nan 8.290 nan 0.000 0.411 1035 F N 0.476 120.392 119.950 -0.057 0.000 2.102 1035 F HA -0.219 4.308 4.527 0.000 0.000 0.298 1035 F C 2.463 178.263 175.800 -0.001 0.000 1.105 1035 F CA 1.758 59.695 58.000 -0.105 0.000 1.239 1035 F CB -0.766 38.252 39.000 0.030 0.000 0.991 1035 F HN 0.205 nan 8.300 nan 0.000 0.474 1036 E N -0.543 119.837 120.200 0.299 0.000 2.118 1036 E HA -0.191 4.159 4.350 0.000 0.000 0.195 1036 E C 2.015 178.713 176.600 0.164 0.000 0.992 1036 E CA 1.860 58.407 56.400 0.245 0.000 0.804 1036 E CB -0.046 29.749 29.700 0.159 0.000 0.741 1036 E HN 0.311 nan 8.360 nan 0.000 0.458 1037 T N 0.833 115.438 114.554 0.085 0.000 2.770 1037 T HA -0.155 4.195 4.350 0.000 0.000 0.263 1037 T C 1.792 176.507 174.700 0.024 0.000 1.039 1037 T CA 1.258 63.383 62.100 0.042 0.000 1.142 1037 T CB -0.198 68.671 68.868 0.001 0.000 0.868 1037 T HN 0.236 nan 8.240 nan 0.000 0.435 1038 M N 0.078 119.655 119.600 -0.038 0.000 2.080 1038 M HA -0.170 4.310 4.480 0.000 0.000 0.260 1038 M C 1.894 178.168 176.300 -0.044 0.000 1.068 1038 M CA 1.886 57.124 55.300 -0.104 0.000 1.109 1038 M CB -0.263 32.186 32.600 -0.252 0.000 1.342 1038 M HN 0.252 nan 8.290 nan 0.000 0.405 1039 Y N 0.050 120.403 120.300 0.089 0.000 2.242 1039 Y HA -0.049 4.501 4.550 0.000 0.000 0.291 1039 Y C 2.640 178.567 175.900 0.045 0.000 1.137 1039 Y CA 1.263 59.403 58.100 0.066 0.000 1.181 1039 Y CB -1.253 37.247 38.460 0.066 0.000 0.989 1039 Y HN 0.372 nan 8.280 nan 0.000 0.527 1040 A N -0.000 122.939 122.820 0.199 0.000 1.933 1040 A HA -0.132 4.188 4.320 0.000 0.000 0.218 1040 A C 1.931 179.568 177.584 0.090 0.000 1.175 1040 A CA 1.699 53.809 52.037 0.121 0.000 0.628 1040 A CB -0.294 18.762 19.000 0.094 0.000 0.814 1040 A HN 0.300 nan 8.150 nan 0.000 0.444 1041 E N -0.394 119.853 120.200 0.078 0.000 2.474 1041 E HA 0.052 4.402 4.350 0.000 0.000 0.194 1041 E C -0.468 176.166 176.600 0.057 0.000 1.041 1041 E CA 0.239 56.675 56.400 0.060 0.000 0.874 1041 E CB -0.090 29.638 29.700 0.047 0.000 0.914 1041 E HN 0.687 nan 8.360 nan 0.000 0.498 1042 E N 0.027 120.274 120.200 0.078 0.000 2.257 1042 E HA -0.142 4.208 4.350 0.000 0.000 0.217 1042 E C 0.184 176.812 176.600 0.047 0.000 1.248 1042 E CA 0.467 56.915 56.400 0.080 0.000 0.691 1042 E CB -1.568 28.171 29.700 0.066 0.000 1.185 1042 E HN 0.264 nan 8.360 nan 0.000 0.377 1043 G N 0.230 109.043 108.800 0.022 0.000 2.552 1043 G HA2 0.650 4.610 3.960 0.000 0.000 0.324 1043 G HA3 0.650 4.610 3.960 0.000 0.000 0.324 1043 G C 0.864 175.748 174.900 -0.026 0.000 1.217 1043 G CA -0.349 44.745 45.100 -0.010 0.000 0.989 1043 G HN 0.260 nan 8.290 nan 0.000 0.490 1044 I N -2.697 117.847 120.570 -0.042 0.000 4.070 1044 I HA 0.500 4.670 4.170 0.000 0.000 0.328 1044 I C 0.659 176.739 176.117 -0.061 0.000 1.298 1044 I CA -0.186 61.091 61.300 -0.038 0.000 1.173 1044 I CB 0.723 38.706 38.000 -0.028 0.000 1.051 1044 I HN 0.491 nan 8.210 nan 0.000 0.409 1045 G N 1.634 110.383 108.800 -0.086 0.000 2.690 1045 G HA2 0.672 4.632 3.960 0.000 0.000 0.293 1045 G HA3 0.672 4.632 3.960 0.000 0.000 0.293 1045 G C -2.155 172.695 174.900 -0.083 0.000 1.399 1045 G CA -0.528 44.521 45.100 -0.084 0.000 0.890 1045 G HN 0.060 nan 8.290 nan 0.000 0.485 1046 L N 0.577 121.739 121.223 -0.103 0.000 2.526 1046 L HA 0.814 5.154 4.340 0.000 0.000 0.263 1046 L C -0.145 176.658 176.870 -0.112 0.000 0.943 1046 L CA -0.406 54.367 54.840 -0.112 0.000 0.859 1046 L CB 1.974 43.941 42.059 -0.153 0.000 1.313 1046 L HN 1.022 nan 8.230 nan 0.000 0.406 1047 A N 3.042 125.794 122.820 -0.113 0.000 2.312 1047 A HA 0.758 5.078 4.320 0.000 0.000 0.328 1047 A C 1.018 178.522 177.584 -0.133 0.000 1.158 1047 A CA 0.058 52.044 52.037 -0.085 0.000 0.821 1047 A CB 1.333 20.331 19.000 -0.003 0.000 1.170 1047 A HN 1.208 nan 8.150 nan 0.000 0.490 1048 A N 1.125 123.881 122.820 -0.107 0.000 1.948 1048 A HA -0.135 4.185 4.320 0.000 0.000 0.220 1048 A C 2.257 179.735 177.584 -0.177 0.000 1.177 1048 A CA 2.765 54.721 52.037 -0.134 0.000 0.636 1048 A CB -1.199 17.733 19.000 -0.114 0.000 0.815 1048 A HN 1.574 nan 8.150 nan 0.000 0.449 1049 T N -1.576 112.898 114.554 -0.133 0.000 2.929 1049 T HA -0.188 4.162 4.350 0.000 0.000 0.271 1049 T C 1.756 176.394 174.700 -0.104 0.000 1.085 1049 T CA 1.758 63.786 62.100 -0.120 0.000 1.125 1049 T CB -0.430 68.499 68.868 0.102 0.000 0.874 1049 T HN 0.648 nan 8.240 nan 0.000 0.494 1050 Q N 0.510 120.214 119.800 -0.160 0.000 2.297 1050 Q HA 0.064 4.404 4.340 0.000 0.000 0.204 1050 Q C 2.008 177.952 176.000 -0.093 0.000 0.962 1050 Q CA 1.272 56.988 55.803 -0.145 0.000 0.879 1050 Q CB 0.020 28.615 28.738 -0.239 0.000 0.947 1050 Q HN 0.702 nan 8.270 nan 0.000 0.462 1051 V N -2.615 117.227 119.914 -0.120 0.000 3.249 1051 V HA 0.180 4.300 4.120 0.000 0.000 0.338 1051 V C -0.138 175.881 176.094 -0.126 0.000 1.363 1051 V CA 0.174 62.414 62.300 -0.099 0.000 1.205 1051 V CB -0.055 31.713 31.823 -0.092 0.000 1.164 1051 V HN 0.187 nan 8.190 nan 0.000 0.458 1052 D N 0.368 120.668 120.400 -0.167 0.000 2.870 1052 D HA -0.212 4.428 4.640 0.000 0.000 0.228 1052 D C -0.301 175.738 176.300 -0.435 0.000 1.147 1052 D CA 1.045 54.914 54.000 -0.219 0.000 0.757 1052 D CB -1.397 39.383 40.800 -0.033 0.000 1.091 1052 D HN 0.713 nan 8.370 nan 0.000 0.429 1053 I N 1.013 121.269 120.570 -0.522 0.000 2.382 1053 I HA 0.173 4.343 4.170 0.000 0.000 0.286 1053 I C 0.403 176.211 176.117 -0.516 0.000 1.002 1053 I CA -0.766 60.288 61.300 -0.411 0.000 1.135 1053 I CB 1.548 39.430 38.000 -0.197 0.000 1.288 1053 I HN -0.017 nan 8.210 nan 0.000 0.448 1054 H N 6.282 125.345 119.070 -0.011 0.000 2.540 1054 H HA 0.390 4.946 4.556 0.000 0.000 0.264 1054 H C -0.518 174.807 175.328 -0.005 0.000 1.427 1054 H CA -0.016 56.028 56.048 -0.007 0.000 1.103 1054 H CB 0.201 29.959 29.762 -0.005 0.000 1.572 1054 H HN 0.591 nan 8.280 nan 0.000 0.511 1055 Q N 0.124 119.925 119.800 0.001 0.000 2.496 1055 Q HA 0.442 4.782 4.340 0.000 0.000 0.286 1055 Q C 0.030 176.032 176.000 0.003 0.000 1.103 1055 Q CA -1.050 54.761 55.803 0.012 0.000 0.813 1055 Q CB 2.452 31.189 28.738 -0.001 0.000 1.444 1055 Q HN 0.243 nan 8.270 nan 0.000 0.443 1056 R N 1.330 121.836 120.500 0.010 0.000 3.268 1056 R HA 0.317 4.657 4.340 0.000 0.000 0.217 1056 R C -0.727 175.573 176.300 -0.000 0.000 1.568 1056 R CA 0.216 56.322 56.100 0.010 0.000 1.322 1056 R CB -0.605 29.702 30.300 0.012 0.000 1.280 1056 R HN 0.363 nan 8.270 nan 0.000 0.667 1057 I N 2.665 123.226 120.570 -0.014 0.000 2.533 1057 I HA 0.433 4.603 4.170 0.000 0.000 0.290 1057 I C -0.380 175.708 176.117 -0.047 0.000 1.056 1057 I CA -0.757 60.525 61.300 -0.029 0.000 1.057 1057 I CB 2.199 40.170 38.000 -0.049 0.000 1.240 1057 I HN 0.216 nan 8.210 nan 0.000 0.423 1058 I N 6.227 126.769 120.570 -0.047 0.000 2.533 1058 I HA 0.473 4.643 4.170 0.000 0.000 0.290 1058 I C -0.565 175.469 176.117 -0.137 0.000 1.056 1058 I CA -1.051 60.210 61.300 -0.064 0.000 1.057 1058 I CB 2.324 40.325 38.000 0.003 0.000 1.240 1058 I HN 0.298 nan 8.210 nan 0.000 0.423 1059 V N 4.665 124.421 119.914 -0.263 0.000 2.581 1059 V HA 0.722 4.842 4.120 0.000 0.000 0.303 1059 V C -0.578 175.377 176.094 -0.231 0.000 1.041 1059 V CA -0.449 61.583 62.300 -0.446 0.000 0.907 1059 V CB 1.846 32.954 31.823 -1.192 0.000 0.994 1059 V HN 0.596 nan 8.190 nan 0.000 0.442 1060 I N 2.980 123.519 120.570 -0.053 0.000 2.647 1060 I HA 0.593 4.763 4.170 0.000 0.000 0.295 1060 I C -1.496 174.703 176.117 0.137 0.000 1.078 1060 I CA -0.225 61.091 61.300 0.027 0.000 1.048 1060 I CB 2.399 40.425 38.000 0.043 0.000 1.239 1060 I HN 0.724 nan 8.210 nan 0.000 0.421 1061 D N 4.463 124.912 120.400 0.082 0.000 2.386 1061 D HA 0.248 4.888 4.640 0.000 0.000 0.247 1061 D C 0.126 176.469 176.300 0.071 0.000 1.336 1061 D CA -0.313 53.755 54.000 0.113 0.000 0.976 1061 D CB 1.930 42.843 40.800 0.189 0.000 1.257 1061 D HN 0.298 nan 8.370 nan 0.000 0.570 1062 V N 1.649 121.595 119.914 0.054 0.000 3.596 1062 V HA 0.265 4.385 4.120 0.000 0.000 0.289 1062 V C 0.785 176.900 176.094 0.034 0.000 1.336 1062 V CA 0.154 62.473 62.300 0.032 0.000 1.137 1062 V CB -0.718 31.115 31.823 0.018 0.000 0.966 1062 V HN 0.422 nan 8.190 nan 0.000 0.428 1063 S N 0.007 115.736 115.700 0.049 0.000 2.603 1063 S HA 0.302 4.772 4.470 0.000 0.000 0.268 1063 S C 0.775 175.395 174.600 0.033 0.000 1.317 1063 S CA -0.009 58.212 58.200 0.036 0.000 1.012 1063 S CB 1.255 64.476 63.200 0.036 0.000 0.926 1063 S HN 0.535 nan 8.310 nan 0.000 0.539 1064 E N 1.041 121.252 120.200 0.019 0.000 2.208 1064 E HA -0.080 4.270 4.350 0.000 0.000 0.193 1064 E C 0.836 177.444 176.600 0.013 0.000 0.988 1064 E CA 0.734 57.143 56.400 0.014 0.000 0.828 1064 E CB -0.143 29.561 29.700 0.006 0.000 0.763 1064 E HN 0.608 nan 8.360 nan 0.000 0.478 1065 N N 0.401 119.107 118.700 0.010 0.000 2.236 1065 N HA 0.042 4.782 4.740 0.000 0.000 0.196 1065 N C -0.548 174.960 175.510 -0.003 0.000 1.114 1065 N CA 0.112 53.161 53.050 -0.002 0.000 0.859 1065 N CB 0.709 39.188 38.487 -0.013 0.000 0.982 1065 N HN -0.037 nan 8.380 nan 0.000 0.493 1066 R N 1.614 122.133 120.500 0.031 0.000 3.201 1066 R HA -0.121 4.219 4.340 0.000 0.000 0.254 1066 R C -0.832 175.464 176.300 -0.007 0.000 0.978 1066 R CA 0.720 56.863 56.100 0.072 0.000 0.661 1066 R CB -2.751 27.582 30.300 0.056 0.000 1.170 1066 R HN 0.493 nan 8.270 nan 0.000 0.430 1067 D N -1.712 118.693 120.400 0.007 0.000 2.881 1067 D HA 0.096 4.736 4.640 0.000 0.000 0.325 1067 D C -0.368 175.920 176.300 -0.020 0.000 1.621 1067 D CA -0.344 53.631 54.000 -0.041 0.000 0.785 1067 D CB 0.308 41.066 40.800 -0.071 0.000 1.233 1067 D HN 0.355 nan 8.370 nan 0.000 0.447 1068 E N 0.903 121.118 120.200 0.025 0.000 2.331 1068 E HA 0.350 4.700 4.350 0.000 0.000 0.243 1068 E C -0.710 175.918 176.600 0.046 0.000 0.925 1068 E CA -0.596 55.813 56.400 0.016 0.000 0.760 1068 E CB 1.380 31.093 29.700 0.021 0.000 1.254 1068 E HN 0.030 nan 8.360 nan 0.000 0.419 1069 R N 2.049 122.543 120.500 -0.011 0.000 2.265 1069 R HA 0.356 4.696 4.340 0.000 0.000 0.314 1069 R C -0.624 175.755 176.300 0.131 0.000 1.053 1069 R CA -0.553 55.553 56.100 0.011 0.000 0.931 1069 R CB 0.693 30.728 30.300 -0.443 0.000 1.024 1069 R HN 0.224 nan 8.270 nan 0.000 0.457 1070 L N 3.757 125.136 121.223 0.260 0.000 2.333 1070 L HA 0.465 4.805 4.340 0.000 0.000 0.280 1070 L C -1.245 175.763 176.870 0.230 0.000 1.004 1070 L CA -0.602 54.341 54.840 0.172 0.000 0.820 1070 L CB 2.018 44.145 42.059 0.113 0.000 1.247 1070 L HN 0.321 nan 8.230 nan 0.000 0.416 1071 V N 6.451 126.479 119.914 0.190 0.000 2.448 1071 V HA 0.478 4.598 4.120 0.000 0.000 0.295 1071 V C -0.272 175.970 176.094 0.248 0.000 1.025 1071 V CA -0.511 61.888 62.300 0.165 0.000 0.859 1071 V CB 1.553 33.481 31.823 0.175 0.000 0.988 1071 V HN 0.606 nan 8.190 nan 0.000 0.431 1072 L N 6.406 127.734 121.223 0.175 0.000 2.316 1072 L HA 0.629 4.969 4.340 0.000 0.000 0.280 1072 L C -0.706 176.210 176.870 0.078 0.000 1.006 1072 L CA -0.266 54.678 54.840 0.173 0.000 0.836 1072 L CB 1.568 43.696 42.059 0.114 0.000 1.221 1072 L HN 0.469 nan 8.230 nan 0.000 0.418 1073 I N 3.884 124.498 120.570 0.073 0.000 2.404 1073 I HA 0.321 4.491 4.170 0.000 0.000 0.293 1073 I C -0.125 175.991 176.117 -0.002 0.000 0.992 1073 I CA -0.509 60.810 61.300 0.033 0.000 1.149 1073 I CB 1.478 39.507 38.000 0.048 0.000 1.315 1073 I HN 0.636 nan 8.210 nan 0.000 0.446 1074 N N 4.136 122.832 118.700 -0.007 0.000 2.714 1074 N HA -0.115 4.625 4.740 0.000 0.000 0.253 1074 N C -2.389 173.094 175.510 -0.045 0.000 1.024 1074 N CA 0.213 53.251 53.050 -0.020 0.000 0.726 1074 N CB -1.231 37.245 38.487 -0.019 0.000 0.908 1074 N HN 0.371 nan 8.380 nan 0.000 0.542 1075 P HA 0.109 nan 4.420 nan 0.000 0.268 1075 P C -0.142 177.128 177.300 -0.050 0.000 1.205 1075 P CA 0.606 63.669 63.100 -0.061 0.000 0.771 1075 P CB 1.103 32.788 31.700 -0.025 0.000 0.858 1076 E N 1.990 122.148 120.200 -0.069 0.000 2.256 1076 E HA 0.337 4.687 4.350 0.000 0.000 0.268 1076 E C -1.357 175.218 176.600 -0.043 0.000 0.877 1076 E CA -1.078 55.293 56.400 -0.048 0.000 0.757 1076 E CB 1.653 31.320 29.700 -0.055 0.000 1.183 1076 E HN 0.264 nan 8.360 nan 0.000 0.418 1077 L N 6.203 127.412 121.223 -0.023 0.000 2.261 1077 L HA 0.252 4.592 4.340 0.000 0.000 0.289 1077 L C 0.075 176.936 176.870 -0.014 0.000 1.059 1077 L CA 0.230 55.061 54.840 -0.015 0.000 0.816 1077 L CB 0.487 42.544 42.059 -0.002 0.000 1.191 1077 L HN 0.771 nan 8.230 nan 0.000 0.431 1078 L N 2.905 124.118 121.223 -0.017 0.000 2.145 1078 L HA 0.279 4.619 4.340 0.000 0.000 0.201 1078 L C 0.311 177.177 176.870 -0.007 0.000 1.075 1078 L CA 0.509 55.341 54.840 -0.014 0.000 0.773 1078 L CB 0.022 42.071 42.059 -0.017 0.000 0.936 1078 L HN 0.615 nan 8.230 nan 0.000 0.451 1079 E N -0.549 119.648 120.200 -0.004 0.000 2.390 1079 E HA 0.413 4.763 4.350 0.000 0.000 0.277 1079 E C -1.263 175.338 176.600 0.001 0.000 0.939 1079 E CA -0.725 55.674 56.400 -0.001 0.000 0.769 1079 E CB 2.466 32.166 29.700 0.000 0.000 1.251 1079 E HN 0.026 nan 8.360 nan 0.000 0.450 1080 K N -0.558 119.842 120.400 0.001 0.000 2.512 1080 K HA 0.845 5.165 4.320 0.000 0.000 0.263 1080 K C -1.211 175.388 176.600 -0.001 0.000 0.966 1080 K CA -0.883 55.404 56.287 0.000 0.000 0.851 1080 K CB 2.157 34.657 32.500 -0.000 0.000 1.395 1080 K HN 0.523 nan 8.250 nan 0.000 0.440 1081 S N -0.549 115.149 115.700 -0.003 0.000 2.567 1081 S HA 0.761 5.231 4.470 0.000 0.000 0.270 1081 S C -0.016 174.580 174.600 -0.007 0.000 1.152 1081 S CA -0.194 58.004 58.200 -0.004 0.000 0.835 1081 S CB 0.991 64.190 63.200 -0.002 0.000 1.115 1081 S HN 1.758 nan 8.310 nan 0.000 0.459 1082 G N 0.638 109.433 108.800 -0.008 0.000 2.760 1082 G HA2 0.294 4.254 3.960 0.000 0.000 0.246 1082 G HA3 0.294 4.254 3.960 0.000 0.000 0.246 1082 G C -0.992 173.898 174.900 -0.016 0.000 1.359 1082 G CA 0.008 45.101 45.100 -0.010 0.000 0.861 1082 G HN 1.903 nan 8.290 nan 0.000 0.541 1083 E N -0.888 119.301 120.200 -0.019 0.000 2.335 1083 E HA 0.718 5.068 4.350 0.000 0.000 0.280 1083 E C -0.259 176.323 176.600 -0.031 0.000 0.918 1083 E CA -0.086 56.297 56.400 -0.028 0.000 0.765 1083 E CB 1.492 31.176 29.700 -0.027 0.000 1.218 1083 E HN 1.453 nan 8.360 nan 0.000 0.425 1084 T N -0.758 113.771 114.554 -0.041 0.000 2.654 1084 T HA 0.903 5.253 4.350 0.000 0.000 0.289 1084 T C -0.030 174.635 174.700 -0.058 0.000 1.062 1084 T CA -0.757 61.318 62.100 -0.042 0.000 1.041 1084 T CB 1.800 70.645 68.868 -0.038 0.000 1.417 1084 T HN 0.848 nan 8.240 nan 0.000 0.510 1085 G N 0.544 109.309 108.800 -0.057 0.000 2.596 1085 G HA2 0.542 4.502 3.960 0.000 0.000 0.300 1085 G HA3 0.542 4.502 3.960 0.000 0.000 0.300 1085 G C -0.956 173.905 174.900 -0.065 0.000 1.370 1085 G CA -0.818 44.239 45.100 -0.072 0.000 1.170 1085 G HN 1.060 nan 8.290 nan 0.000 0.594 1086 I N -1.729 118.795 120.570 -0.077 0.000 3.205 1086 I HA 0.745 4.915 4.170 0.000 0.000 0.310 1086 I C -0.085 175.972 176.117 -0.100 0.000 1.089 1086 I CA -1.308 59.948 61.300 -0.074 0.000 1.023 1086 I CB 1.681 39.639 38.000 -0.069 0.000 1.269 1086 I HN 0.310 nan 8.210 nan 0.000 0.512 1087 E N 1.897 122.040 120.200 -0.094 0.000 2.052 1087 E HA 0.220 4.570 4.350 0.000 0.000 0.283 1087 E C -0.953 175.546 176.600 -0.168 0.000 1.071 1087 E CA -0.175 56.153 56.400 -0.119 0.000 0.851 1087 E CB 0.717 30.372 29.700 -0.075 0.000 1.066 1087 E HN 0.490 nan 8.360 nan 0.000 0.396 1088 E N 1.271 121.294 120.200 -0.295 0.000 2.319 1088 E HA 0.439 4.790 4.350 0.000 0.000 0.268 1088 E C 0.076 176.415 176.600 -0.435 0.000 1.050 1088 E CA -0.486 55.684 56.400 -0.384 0.000 0.878 1088 E CB 1.533 30.930 29.700 -0.505 0.000 1.066 1088 E HN 0.518 nan 8.360 nan 0.000 0.406 1089 G N 0.074 108.755 108.800 -0.197 0.000 3.140 1089 G HA2 0.573 4.533 3.960 0.000 0.000 0.271 1089 G HA3 0.573 4.533 3.960 0.000 0.000 0.271 1089 G C -1.510 173.570 174.900 0.299 0.000 1.370 1089 G CA -0.390 44.746 45.100 0.061 0.000 1.014 1089 G HN 0.617 nan 8.290 nan 0.000 0.541 1090 C N -0.195 119.325 119.300 0.366 0.000 3.146 1090 C HA 0.352 4.812 4.460 0.000 0.000 0.405 1090 C C 1.362 176.464 174.990 0.186 0.000 1.012 1090 C CA -0.632 58.623 59.018 0.395 0.000 1.217 1090 C CB 0.078 28.197 27.740 0.630 0.000 1.599 1090 C HN 0.730 nan 8.230 nan 0.000 0.567 1091 L N 2.979 124.271 121.223 0.116 0.000 2.265 1091 L HA -0.042 4.298 4.340 0.000 0.000 0.215 1091 L C 2.129 178.977 176.870 -0.038 0.000 1.117 1091 L CA 1.489 56.347 54.840 0.030 0.000 0.782 1091 L CB -0.175 41.902 42.059 0.029 0.000 0.914 1091 L HN 0.796 nan 8.230 nan 0.000 0.441 1092 S N -0.614 115.100 115.700 0.022 0.000 2.558 1092 S HA 0.235 4.705 4.470 0.000 0.000 0.217 1092 S C 0.923 175.468 174.600 -0.092 0.000 0.975 1092 S CA 0.250 58.451 58.200 0.002 0.000 0.912 1092 S CB 0.214 63.464 63.200 0.084 0.000 0.776 1092 S HN 0.237 nan 8.310 nan 0.000 0.526 1093 I N 3.198 123.723 120.570 -0.074 0.000 2.750 1093 I HA 0.240 4.410 4.170 0.000 0.000 0.279 1093 I C -2.720 173.356 176.117 -0.068 0.000 1.206 1093 I CA -2.246 58.997 61.300 -0.095 0.000 1.101 1093 I CB 1.347 39.263 38.000 -0.141 0.000 1.431 1093 I HN -0.145 nan 8.210 nan 0.000 0.551 1094 P HA 0.042 nan 4.420 nan 0.000 0.266 1094 P C 0.149 177.433 177.300 -0.027 0.000 1.215 1094 P CA 0.693 63.712 63.100 -0.136 0.000 0.763 1094 P CB 0.789 32.349 31.700 -0.232 0.000 0.806 1095 E N -0.951 119.258 120.200 0.014 0.000 3.916 1095 E HA -0.179 4.171 4.350 0.000 0.000 0.331 1095 E C -0.105 176.532 176.600 0.062 0.000 0.729 1095 E CA 0.844 57.265 56.400 0.035 0.000 1.222 1095 E CB -0.751 28.962 29.700 0.022 0.000 1.633 1095 E HN 0.574 nan 8.360 nan 0.000 0.437 1096 Q N 0.478 120.339 119.800 0.101 0.000 2.230 1096 Q HA 0.469 4.809 4.340 0.000 0.000 0.253 1096 Q C 0.030 176.169 176.000 0.232 0.000 0.919 1096 Q CA -0.064 55.830 55.803 0.152 0.000 0.908 1096 Q CB 1.327 30.159 28.738 0.156 0.000 1.245 1096 Q HN 0.089 nan 8.270 nan 0.000 0.437 1097 R N 0.347 120.948 120.500 0.168 0.000 2.686 1097 R HA 0.894 5.234 4.340 0.000 0.000 0.283 1097 R C -1.142 175.192 176.300 0.057 0.000 0.978 1097 R CA -0.796 55.346 56.100 0.071 0.000 0.897 1097 R CB 2.229 32.532 30.300 0.004 0.000 1.192 1097 R HN 0.694 nan 8.270 nan 0.000 0.457 1098 A N 2.341 125.108 122.820 -0.089 0.000 2.594 1098 A HA 0.472 4.793 4.320 0.000 0.000 0.295 1098 A C -1.452 176.052 177.584 -0.133 0.000 1.071 1098 A CA -0.749 51.275 52.037 -0.021 0.000 0.685 1098 A CB 1.732 20.838 19.000 0.177 0.000 1.285 1098 A HN 0.683 nan 8.150 nan 0.000 0.405 1099 L N 2.061 123.247 121.223 -0.062 0.000 2.331 1099 L HA 0.667 5.007 4.340 0.000 0.000 0.278 1099 L C -1.137 175.693 176.870 -0.067 0.000 1.106 1099 L CA -0.374 54.417 54.840 -0.081 0.000 0.824 1099 L CB 0.907 42.936 42.059 -0.050 0.000 1.142 1099 L HN 0.482 nan 8.230 nan 0.000 0.443 1100 V N 6.359 126.202 119.914 -0.118 0.000 2.540 1100 V HA 0.428 4.548 4.120 0.000 0.000 0.302 1100 V C -2.170 173.809 176.094 -0.191 0.000 1.035 1100 V CA -1.717 60.494 62.300 -0.149 0.000 0.873 1100 V CB 1.963 33.674 31.823 -0.186 0.000 0.992 1100 V HN 0.727 nan 8.190 nan 0.000 0.428 1101 P HA 0.309 nan 4.420 nan 0.000 0.266 1101 P C -0.708 176.445 177.300 -0.245 0.000 1.215 1101 P CA -0.063 62.927 63.100 -0.182 0.000 0.763 1101 P CB 0.392 32.013 31.700 -0.133 0.000 0.806 1102 R N 1.990 122.396 120.500 -0.156 0.000 2.867 1102 R HA 0.756 5.096 4.340 0.000 0.000 0.268 1102 R C -0.413 175.842 176.300 -0.075 0.000 1.014 1102 R CA -1.240 54.782 56.100 -0.129 0.000 0.946 1102 R CB 1.591 31.828 30.300 -0.105 0.000 1.208 1102 R HN 0.405 nan 8.270 nan 0.000 0.477 1103 A N 0.475 123.263 122.820 -0.054 0.000 2.371 1103 A HA 0.133 4.453 4.320 0.000 0.000 0.257 1103 A C 1.010 178.578 177.584 -0.027 0.000 1.089 1103 A CA -0.068 51.950 52.037 -0.032 0.000 0.794 1103 A CB 0.400 19.389 19.000 -0.019 0.000 1.029 1103 A HN 0.876 nan 8.150 nan 0.000 0.488 1104 E N 0.549 120.737 120.200 -0.020 0.000 2.140 1104 E HA 0.036 4.386 4.350 0.000 0.000 0.191 1104 E C 0.023 176.617 176.600 -0.009 0.000 0.973 1104 E CA 0.717 57.107 56.400 -0.017 0.000 0.829 1104 E CB 0.106 29.797 29.700 -0.015 0.000 0.781 1104 E HN 0.597 nan 8.360 nan 0.000 0.466 1105 K N 0.110 120.507 120.400 -0.005 0.000 2.371 1105 K HA 0.511 4.831 4.320 0.000 0.000 0.251 1105 K C -1.746 174.856 176.600 0.003 0.000 0.934 1105 K CA -0.642 55.646 56.287 0.001 0.000 0.798 1105 K CB 2.904 35.405 32.500 0.002 0.000 1.204 1105 K HN -0.134 nan 8.250 nan 0.000 0.427 1106 V N 2.634 122.553 119.914 0.008 0.000 2.777 1106 V HA 0.360 4.480 4.120 0.000 0.000 0.306 1106 V C -1.449 174.654 176.094 0.014 0.000 1.112 1106 V CA -0.791 61.515 62.300 0.010 0.000 0.917 1106 V CB 2.144 33.974 31.823 0.012 0.000 1.018 1106 V HN 0.610 nan 8.190 nan 0.000 0.426 1107 K N 6.169 126.574 120.400 0.009 0.000 2.358 1107 K HA 0.683 5.003 4.320 0.000 0.000 0.260 1107 K C -1.060 175.538 176.600 -0.004 0.000 0.956 1107 K CA -0.484 55.808 56.287 0.009 0.000 0.834 1107 K CB 1.576 34.080 32.500 0.006 0.000 1.102 1107 K HN 0.743 nan 8.250 nan 0.000 0.431 1108 I N 0.086 120.650 120.570 -0.010 0.000 2.740 1108 I HA 0.615 4.785 4.170 0.000 0.000 0.303 1108 I C -0.870 175.179 176.117 -0.112 0.000 1.044 1108 I CA -1.212 60.059 61.300 -0.049 0.000 1.064 1108 I CB 2.119 40.093 38.000 -0.043 0.000 1.249 1108 I HN 0.453 nan 8.210 nan 0.000 0.433 1109 R N 3.197 123.605 120.500 -0.155 0.000 2.664 1109 R HA 0.928 5.268 4.340 0.000 0.000 0.286 1109 R C -1.097 174.989 176.300 -0.355 0.000 0.967 1109 R CA -0.318 55.636 56.100 -0.243 0.000 0.933 1109 R CB 1.903 32.117 30.300 -0.143 0.000 1.146 1109 R HN 1.060 nan 8.270 nan 0.000 0.468 1110 A N 3.145 125.599 122.820 -0.609 0.000 2.540 1110 A HA 0.469 4.789 4.320 0.000 0.000 0.291 1110 A C -1.878 175.409 177.584 -0.495 0.000 1.083 1110 A CA -0.813 50.900 52.037 -0.540 0.000 0.650 1110 A CB 0.930 19.602 19.000 -0.546 0.000 1.292 1110 A HN 0.548 nan 8.150 nan 0.000 0.435 1111 L N 1.247 122.386 121.223 -0.140 0.000 2.334 1111 L HA 0.512 4.852 4.340 0.000 0.000 0.275 1111 L C -0.070 176.996 176.870 0.326 0.000 1.036 1111 L CA -0.981 53.913 54.840 0.090 0.000 0.807 1111 L CB 1.508 43.602 42.059 0.060 0.000 1.231 1111 L HN 0.956 nan 8.230 nan 0.000 0.438 1112 D N 0.384 121.020 120.400 0.394 0.000 2.507 1112 D HA 0.130 4.770 4.640 0.000 0.000 0.280 1112 D C 0.888 177.281 176.300 0.155 0.000 1.219 1112 D CA -0.609 53.562 54.000 0.284 0.000 1.085 1112 D CB 0.509 41.387 40.800 0.131 0.000 1.134 1112 D HN 0.314 nan 8.370 nan 0.000 0.583 1113 R N -1.090 119.479 120.500 0.114 0.000 2.193 1113 R HA -0.084 4.256 4.340 0.000 0.000 0.229 1113 R C 0.012 176.355 176.300 0.072 0.000 1.110 1113 R CA 1.072 57.228 56.100 0.094 0.000 0.988 1113 R CB -0.017 30.341 30.300 0.096 0.000 0.871 1113 R HN 0.400 nan 8.270 nan 0.000 0.458 1114 D N -1.209 119.232 120.400 0.069 0.000 2.388 1114 D HA 0.137 4.777 4.640 0.000 0.000 0.221 1114 D C 0.752 177.087 176.300 0.059 0.000 1.133 1114 D CA 0.633 54.666 54.000 0.055 0.000 0.831 1114 D CB 0.832 41.658 40.800 0.044 0.000 0.962 1114 D HN 0.364 nan 8.370 nan 0.000 0.502 1115 G N 1.372 110.216 108.800 0.073 0.000 2.180 1115 G HA2 -0.301 3.659 3.960 0.000 0.000 0.263 1115 G HA3 -0.301 3.659 3.960 0.000 0.000 0.263 1115 G C 0.422 175.366 174.900 0.073 0.000 0.989 1115 G CA 0.193 45.333 45.100 0.067 0.000 0.692 1115 G HN 0.118 nan 8.290 nan 0.000 0.526 1116 K N 1.277 121.734 120.400 0.095 0.000 2.258 1116 K HA 0.349 4.669 4.320 0.000 0.000 0.284 1116 K C -2.055 174.643 176.600 0.163 0.000 1.051 1116 K CA -1.997 54.352 56.287 0.104 0.000 0.923 1116 K CB 1.546 34.101 32.500 0.092 0.000 1.046 1116 K HN 0.197 nan 8.250 nan 0.000 0.474 1117 P HA 0.113 nan 4.420 nan 0.000 0.271 1117 P C -0.774 176.637 177.300 0.185 0.000 1.216 1117 P CA -0.119 63.029 63.100 0.080 0.000 0.776 1117 P CB 0.267 31.979 31.700 0.019 0.000 0.881 1118 F N -0.892 119.068 119.950 0.016 0.000 2.613 1118 F HA 0.687 5.214 4.527 0.000 0.000 0.314 1118 F C -0.707 175.102 175.800 0.015 0.000 1.075 1118 F CA -1.427 56.583 58.000 0.016 0.000 0.945 1118 F CB 1.598 40.609 39.000 0.019 0.000 1.310 1118 F HN 0.168 nan 8.300 nan 0.000 0.467 1119 E N 1.527 121.818 120.200 0.152 0.000 2.207 1119 E HA 0.650 5.000 4.350 0.000 0.000 0.270 1119 E C -1.909 174.813 176.600 0.204 0.000 0.927 1119 E CA -1.166 55.269 56.400 0.058 0.000 0.799 1119 E CB 2.847 32.566 29.700 0.030 0.000 1.172 1119 E HN 0.677 nan 8.360 nan 0.000 0.404 1120 L N 1.966 123.274 121.223 0.142 0.000 2.439 1120 L HA 0.329 4.669 4.340 0.000 0.000 0.270 1120 L C -1.347 175.576 176.870 0.088 0.000 0.972 1120 L CA -0.193 54.751 54.840 0.173 0.000 0.836 1120 L CB 1.771 43.997 42.059 0.279 0.000 1.255 1120 L HN 0.454 nan 8.230 nan 0.000 0.404 1121 E N 4.008 124.250 120.200 0.070 0.000 2.197 1121 E HA 0.764 5.114 4.350 0.000 0.000 0.281 1121 E C -0.909 175.718 176.600 0.045 0.000 0.995 1121 E CA -0.699 55.728 56.400 0.045 0.000 0.808 1121 E CB 1.735 31.455 29.700 0.034 0.000 1.093 1121 E HN 0.715 nan 8.360 nan 0.000 0.394 1122 A N 3.215 126.057 122.820 0.037 0.000 2.449 1122 A HA 0.566 4.886 4.320 0.000 0.000 0.302 1122 A C -1.319 176.277 177.584 0.020 0.000 1.048 1122 A CA -0.895 51.161 52.037 0.033 0.000 0.708 1122 A CB 1.285 20.310 19.000 0.041 0.000 1.274 1122 A HN 0.691 nan 8.150 nan 0.000 0.410 1123 D N 0.060 120.468 120.400 0.015 0.000 2.727 1123 D HA 0.787 5.427 4.640 0.000 0.000 0.264 1123 D C 0.716 177.018 176.300 0.003 0.000 1.101 1123 D CA 0.120 54.123 54.000 0.006 0.000 1.122 1123 D CB 0.199 41.001 40.800 0.004 0.000 1.390 1123 D HN 1.767 nan 8.370 nan 0.000 0.606 1124 G N -0.835 107.963 108.800 -0.003 0.000 2.569 1124 G HA2 -0.292 3.668 3.960 0.000 0.000 0.259 1124 G HA3 -0.292 3.668 3.960 0.000 0.000 0.259 1124 G C 0.634 175.528 174.900 -0.010 0.000 1.263 1124 G CA 0.070 45.166 45.100 -0.007 0.000 0.928 1124 G HN 0.684 nan 8.290 nan 0.000 0.572 1125 L N -0.091 121.126 121.223 -0.011 0.000 2.042 1125 L HA -0.023 4.317 4.340 0.000 0.000 0.210 1125 L C 3.078 179.942 176.870 -0.009 0.000 1.076 1125 L CA 2.119 56.949 54.840 -0.016 0.000 0.749 1125 L CB -0.591 41.458 42.059 -0.016 0.000 0.893 1125 L HN 0.616 nan 8.230 nan 0.000 0.432 1126 L N -0.358 120.867 121.223 0.003 0.000 1.990 1126 L HA -0.281 4.059 4.340 0.000 0.000 0.213 1126 L C 2.726 179.607 176.870 0.017 0.000 1.072 1126 L CA 1.950 56.799 54.840 0.016 0.000 0.755 1126 L CB -0.576 41.498 42.059 0.026 0.000 0.889 1126 L HN 0.336 nan 8.230 nan 0.000 0.432 1127 A N -0.321 122.507 122.820 0.013 0.000 1.972 1127 A HA -0.200 4.120 4.320 0.000 0.000 0.219 1127 A C 2.073 179.661 177.584 0.007 0.000 1.169 1127 A CA 1.475 53.520 52.037 0.012 0.000 0.635 1127 A CB -0.591 18.413 19.000 0.006 0.000 0.810 1127 A HN 0.476 nan 8.150 nan 0.000 0.446 1128 I N -1.076 119.491 120.570 -0.005 0.000 2.315 1128 I HA -0.268 3.902 4.170 0.000 0.000 0.248 1128 I C 2.644 178.768 176.117 0.013 0.000 1.117 1128 I CA 1.271 62.564 61.300 -0.011 0.000 1.404 1128 I CB -0.243 37.736 38.000 -0.034 0.000 1.071 1128 I HN 0.581 nan 8.210 nan 0.000 0.419 1129 C N 0.880 120.182 119.300 0.003 0.000 2.492 1129 C HA 0.038 4.498 4.460 0.000 0.000 0.279 1129 C C 2.698 177.717 174.990 0.048 0.000 1.335 1129 C CA 0.035 59.050 59.018 -0.004 0.000 1.734 1129 C CB -0.780 26.939 27.740 -0.035 0.000 2.027 1129 C HN 0.405 nan 8.230 nan 0.000 0.496 1130 I N 0.948 121.547 120.570 0.049 0.000 2.248 1130 I HA -0.290 3.880 4.170 0.000 0.000 0.248 1130 I C 2.728 178.892 176.117 0.077 0.000 1.107 1130 I CA 1.855 63.193 61.300 0.063 0.000 1.373 1130 I CB -0.496 37.536 38.000 0.053 0.000 1.055 1130 I HN 0.517 nan 8.210 nan 0.000 0.418 1131 Q N -0.644 119.199 119.800 0.071 0.000 2.049 1131 Q HA -0.238 4.102 4.340 0.000 0.000 0.198 1131 Q C 2.149 178.216 176.000 0.111 0.000 0.971 1131 Q CA 1.589 57.432 55.803 0.067 0.000 0.833 1131 Q CB -0.211 28.544 28.738 0.029 0.000 0.896 1131 Q HN 0.601 nan 8.270 nan 0.000 0.434 1132 H N 0.284 119.362 119.070 0.012 0.000 2.352 1132 H HA -0.132 4.424 4.556 0.000 0.000 0.299 1132 H C 1.756 177.100 175.328 0.027 0.000 1.097 1132 H CA 1.450 57.509 56.048 0.018 0.000 1.311 1132 H CB 0.447 30.226 29.762 0.028 0.000 1.377 1132 H HN 0.100 nan 8.280 nan 0.000 0.504 1133 E N 0.435 120.838 120.200 0.339 0.000 2.046 1133 E HA -0.129 4.221 4.350 0.000 0.000 0.190 1133 E C 2.354 179.080 176.600 0.209 0.000 0.982 1133 E CA 0.969 57.572 56.400 0.337 0.000 0.800 1133 E CB -0.225 29.596 29.700 0.202 0.000 0.756 1133 E HN 0.631 nan 8.360 nan 0.000 0.449 1134 M N 0.772 120.449 119.600 0.128 0.000 2.279 1134 M HA -0.156 4.324 4.480 0.000 0.000 0.264 1134 M C 1.316 177.659 176.300 0.072 0.000 1.062 1134 M CA 1.016 56.368 55.300 0.086 0.000 1.099 1134 M CB -0.243 32.392 32.600 0.058 0.000 1.394 1134 M HN -0.078 nan 8.290 nan 0.000 0.426 1135 D N -0.380 120.047 120.400 0.046 0.000 2.144 1135 D HA -0.152 4.488 4.640 0.000 0.000 0.199 1135 D C 1.938 178.229 176.300 -0.014 0.000 0.984 1135 D CA 1.136 55.131 54.000 -0.009 0.000 0.834 1135 D CB -0.310 40.448 40.800 -0.069 0.000 0.955 1135 D HN 0.347 nan 8.370 nan 0.000 0.465 1136 H N 0.072 119.163 119.070 0.035 0.000 2.387 1136 H HA -0.022 4.534 4.556 0.000 0.000 0.299 1136 H C 2.078 177.428 175.328 0.035 0.000 1.099 1136 H CA 0.695 56.762 56.048 0.031 0.000 1.315 1136 H CB -0.217 29.580 29.762 0.058 0.000 1.380 1136 H HN 0.216 nan 8.280 nan 0.000 0.513 1137 L N 1.024 122.346 121.223 0.165 0.000 2.549 1137 L HA -0.059 4.281 4.340 0.000 0.000 0.229 1137 L C 1.600 178.516 176.870 0.076 0.000 1.158 1137 L CA 0.513 55.418 54.840 0.107 0.000 0.842 1137 L CB 0.041 42.147 42.059 0.077 0.000 0.952 1137 L HN 0.122 nan 8.230 nan 0.000 0.452 1138 V N -4.753 115.196 119.914 0.059 0.000 3.159 1138 V HA 0.575 4.696 4.120 0.000 0.000 0.333 1138 V C 0.978 177.081 176.094 0.015 0.000 1.424 1138 V CA 0.121 62.439 62.300 0.030 0.000 1.125 1138 V CB 0.055 31.887 31.823 0.015 0.000 1.075 1138 V HN 0.320 nan 8.190 nan 0.000 0.482 1139 G N 0.335 109.156 108.800 0.035 0.000 2.137 1139 G HA2 -0.217 3.743 3.960 0.000 0.000 0.237 1139 G HA3 -0.217 3.743 3.960 0.000 0.000 0.237 1139 G C 0.048 174.933 174.900 -0.026 0.000 1.002 1139 G CA 0.391 45.502 45.100 0.018 0.000 0.702 1139 G HN 0.545 nan 8.290 nan 0.000 0.515 1140 K N 0.231 120.599 120.400 -0.054 0.000 2.235 1140 K HA 0.688 5.008 4.320 0.000 0.000 0.266 1140 K C 0.329 176.805 176.600 -0.206 0.000 0.980 1140 K CA -0.513 55.695 56.287 -0.131 0.000 0.849 1140 K CB 1.081 33.510 32.500 -0.119 0.000 1.098 1140 K HN 0.287 nan 8.250 nan 0.000 0.445 1141 L N 3.741 124.831 121.223 -0.221 0.000 2.322 1141 L HA 0.403 4.743 4.340 0.000 0.000 0.269 1141 L C 1.464 178.219 176.870 -0.191 0.000 1.012 1141 L CA -0.865 53.806 54.840 -0.281 0.000 0.815 1141 L CB 0.644 42.555 42.059 -0.248 0.000 1.295 1141 L HN 0.609 nan 8.230 nan 0.000 0.438 1142 F N 0.608 120.464 119.950 -0.156 0.000 2.269 1142 F HA -0.153 4.374 4.527 0.000 0.000 0.301 1142 F C 2.055 177.937 175.800 0.137 0.000 1.082 1142 F CA 0.983 59.028 58.000 0.076 0.000 1.360 1142 F CB -0.746 38.253 39.000 -0.001 0.000 1.041 1142 F HN 0.501 nan 8.300 nan 0.000 0.512 1143 M N -0.409 119.050 119.600 -0.236 0.000 2.460 1143 M HA -0.028 4.452 4.480 0.000 0.000 0.263 1143 M C 0.764 177.027 176.300 -0.060 0.000 1.071 1143 M CA 1.607 56.832 55.300 -0.125 0.000 1.096 1143 M CB -0.855 31.544 32.600 -0.335 0.000 1.408 1143 M HN -0.062 nan 8.290 nan 0.000 0.463 1144 D N 0.663 120.969 120.400 -0.156 0.000 2.264 1144 D HA -0.102 4.538 4.640 0.000 0.000 0.208 1144 D C 1.350 177.483 176.300 -0.279 0.000 0.966 1144 D CA 1.288 55.135 54.000 -0.255 0.000 0.864 1144 D CB -0.357 40.208 40.800 -0.391 0.000 0.933 1144 D HN 0.547 nan 8.370 nan 0.000 0.499 1145 Y N 0.291 120.600 120.300 0.015 0.000 2.583 1145 Y HA 0.129 4.679 4.550 -0.000 0.000 0.293 1145 Y C 1.181 177.101 175.900 0.033 0.000 1.157 1145 Y CA 0.179 58.296 58.100 0.028 0.000 1.315 1145 Y CB -0.033 38.456 38.460 0.049 0.000 1.021 1145 Y HN -0.120 nan 8.280 nan 0.000 0.536 1146 L N -0.869 120.437 121.223 0.138 0.000 2.365 1146 L HA 0.389 4.729 4.340 0.000 0.000 0.267 1146 L C 0.704 177.605 176.870 0.051 0.000 1.033 1146 L CA -1.288 53.615 54.840 0.106 0.000 0.802 1146 L CB 0.937 43.065 42.059 0.115 0.000 1.267 1146 L HN -0.084 nan 8.230 nan 0.000 0.457 1147 S N -0.379 115.348 115.700 0.045 0.000 2.573 1147 S HA 0.113 4.583 4.470 0.000 0.000 0.277 1147 S C -1.928 172.679 174.600 0.013 0.000 1.346 1147 S CA -0.880 57.335 58.200 0.025 0.000 1.034 1147 S CB 0.726 63.941 63.200 0.025 0.000 0.879 1147 S HN 0.415 nan 8.310 nan 0.000 0.528 1148 P HA -0.158 nan 4.420 nan 0.000 0.218 1148 P C 1.632 178.932 177.300 -0.001 0.000 1.154 1148 P CA 0.682 63.779 63.100 -0.005 0.000 0.872 1148 P CB 0.001 31.697 31.700 -0.006 0.000 0.790 1149 L N -0.615 120.611 121.223 0.005 0.000 2.017 1149 L HA -0.140 4.200 4.340 0.000 0.000 0.208 1149 L C 2.146 179.023 176.870 0.012 0.000 1.073 1149 L CA 2.083 56.927 54.840 0.008 0.000 0.745 1149 L CB -1.503 40.562 42.059 0.010 0.000 0.894 1149 L HN -0.116 nan 8.230 nan 0.000 0.432 1150 K N -0.220 120.191 120.400 0.019 0.000 2.147 1150 K HA -0.159 4.161 4.320 0.000 0.000 0.205 1150 K C 2.135 178.748 176.600 0.022 0.000 1.049 1150 K CA 1.246 57.550 56.287 0.029 0.000 0.936 1150 K CB -0.020 32.508 32.500 0.046 0.000 0.722 1150 K HN 0.420 nan 8.250 nan 0.000 0.446 1151 Q N -0.570 119.235 119.800 0.007 0.000 2.083 1151 Q HA -0.131 4.209 4.340 0.000 0.000 0.198 1151 Q C 2.052 178.042 176.000 -0.016 0.000 0.969 1151 Q CA 0.973 56.767 55.803 -0.014 0.000 0.838 1151 Q CB -0.066 28.655 28.738 -0.028 0.000 0.900 1151 Q HN 0.308 nan 8.270 nan 0.000 0.436 1152 Q N 1.127 120.922 119.800 -0.009 0.000 2.084 1152 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 1152 Q C 1.927 177.926 176.000 -0.002 0.000 0.978 1152 Q CA 1.438 57.236 55.803 -0.007 0.000 0.844 1152 Q CB 0.094 28.829 28.738 -0.004 0.000 0.898 1152 Q HN 0.292 nan 8.270 nan 0.000 0.426 1153 R N -0.243 120.260 120.500 0.004 0.000 2.075 1153 R HA -0.037 4.303 4.340 0.000 0.000 0.232 1153 R C 2.439 178.745 176.300 0.010 0.000 1.126 1153 R CA 1.239 57.345 56.100 0.010 0.000 0.963 1153 R CB -0.229 30.081 30.300 0.017 0.000 0.858 1153 R HN 0.276 nan 8.270 nan 0.000 0.435 1154 I N 0.276 120.850 120.570 0.006 0.000 2.179 1154 I HA -0.276 3.894 4.170 0.000 0.000 0.242 1154 I C 2.589 178.697 176.117 -0.015 0.000 1.088 1154 I CA 1.250 62.549 61.300 -0.001 0.000 1.357 1154 I CB -0.233 37.754 38.000 -0.020 0.000 1.051 1154 I HN 0.095 nan 8.210 nan 0.000 0.409 1155 R N 1.304 121.791 120.500 -0.022 0.000 2.105 1155 R HA -0.215 4.125 4.340 0.000 0.000 0.239 1155 R C 2.163 178.459 176.300 -0.006 0.000 1.135 1155 R CA 1.739 57.827 56.100 -0.021 0.000 0.967 1155 R CB -0.279 30.008 30.300 -0.023 0.000 0.861 1155 R HN 0.443 nan 8.270 nan 0.000 0.442 1156 Q N -0.136 119.663 119.800 -0.001 0.000 2.062 1156 Q HA -0.075 4.265 4.340 0.000 0.000 0.196 1156 Q C 2.044 178.050 176.000 0.010 0.000 0.967 1156 Q CA 1.575 57.382 55.803 0.005 0.000 0.832 1156 Q CB -0.040 28.701 28.738 0.005 0.000 0.899 1156 Q HN 0.297 nan 8.270 nan 0.000 0.442 1157 K N 0.275 120.681 120.400 0.011 0.000 2.103 1157 K HA -0.142 4.178 4.320 0.000 0.000 0.207 1157 K C 2.018 178.628 176.600 0.017 0.000 1.048 1157 K CA 1.312 57.608 56.287 0.015 0.000 0.930 1157 K CB -0.064 32.447 32.500 0.019 0.000 0.716 1157 K HN 0.009 nan 8.250 nan 0.000 0.444 1158 V N 1.364 121.285 119.914 0.012 0.000 2.379 1158 V HA -0.183 3.937 4.120 0.000 0.000 0.245 1158 V C 1.940 178.057 176.094 0.038 0.000 1.044 1158 V CA 1.588 63.899 62.300 0.017 0.000 1.036 1158 V CB -0.333 31.492 31.823 0.002 0.000 0.664 1158 V HN 0.305 nan 8.190 nan 0.000 0.453 1159 E N 0.125 120.343 120.200 0.030 0.000 2.110 1159 E HA -0.249 4.101 4.350 0.000 0.000 0.193 1159 E C 2.290 178.909 176.600 0.031 0.000 0.988 1159 E CA 1.099 57.518 56.400 0.032 0.000 0.804 1159 E CB -0.163 29.549 29.700 0.019 0.000 0.745 1159 E HN 0.410 nan 8.360 nan 0.000 0.458 1160 K N 1.408 121.823 120.400 0.026 0.000 2.002 1160 K HA -0.172 4.148 4.320 0.000 0.000 0.209 1160 K C 2.297 178.915 176.600 0.030 0.000 1.048 1160 K CA 0.861 57.163 56.287 0.024 0.000 0.930 1160 K CB -0.400 32.112 32.500 0.019 0.000 0.714 1160 K HN 0.124 nan 8.250 nan 0.000 0.438 1161 L N 1.573 122.817 121.223 0.036 0.000 2.021 1161 L HA -0.264 4.076 4.340 0.000 0.000 0.215 1161 L C 1.788 178.691 176.870 0.056 0.000 1.074 1161 L CA 2.151 57.017 54.840 0.043 0.000 0.760 1161 L CB -0.322 41.763 42.059 0.044 0.000 0.889 1161 L HN 0.228 nan 8.230 nan 0.000 0.433 1162 D N -1.262 119.181 120.400 0.072 0.000 2.149 1162 D HA -0.152 4.488 4.640 0.000 0.000 0.201 1162 D C 2.135 178.459 176.300 0.040 0.000 0.972 1162 D CA 0.521 54.567 54.000 0.076 0.000 0.835 1162 D CB -0.130 40.731 40.800 0.103 0.000 0.966 1162 D HN 0.098 nan 8.370 nan 0.000 0.476 1163 R N 0.509 121.028 120.500 0.033 0.000 2.196 1163 R HA -0.125 4.215 4.340 0.000 0.000 0.234 1163 R C 0.562 176.874 176.300 0.020 0.000 1.113 1163 R CA 1.003 57.115 56.100 0.021 0.000 0.899 1163 R CB -0.832 29.480 30.300 0.020 0.000 0.863 1163 R HN 0.093 nan 8.270 nan 0.000 0.430 1164 L N 1.766 123.003 121.223 0.022 0.000 2.416 1164 L HA 0.161 4.501 4.340 0.000 0.000 0.243 1164 L C 0.462 177.346 176.870 0.023 0.000 1.373 1164 L CA 1.105 55.957 54.840 0.020 0.000 1.227 1164 L CB -0.408 41.663 42.059 0.020 0.000 1.428 1164 L HN 0.416 nan 8.230 nan 0.000 0.425 1165 K N 0.034 120.446 120.400 0.021 0.000 2.313 1165 K HA 0.140 4.460 4.320 0.000 0.000 0.159 1165 K C 0.379 176.987 176.600 0.013 0.000 1.815 1165 K CA 0.298 56.598 56.287 0.021 0.000 1.013 1165 K CB 0.792 33.312 32.500 0.034 0.000 1.728 1165 K HN 0.232 nan 8.250 nan 0.000 0.502 1166 A N 2.097 124.923 122.820 0.009 0.000 3.159 1166 A HA 0.307 4.627 4.320 0.000 0.000 0.301 1166 A C 0.034 177.619 177.584 0.001 0.000 1.271 1166 A CA -0.317 51.721 52.037 0.002 0.000 0.998 1166 A CB -0.056 18.944 19.000 -0.001 0.000 1.101 1166 A HN -0.039 nan 8.150 nan 0.000 0.610 1167 R N 0.618 121.120 120.500 0.003 0.000 2.390 1167 R HA 0.590 4.930 4.340 0.000 0.000 0.291 1167 R C 0.367 176.668 176.300 0.001 0.000 1.070 1167 R CA 0.260 56.362 56.100 0.003 0.000 1.014 1167 R CB 0.981 31.284 30.300 0.005 0.000 1.007 1167 R HN 0.468 nan 8.270 nan 0.000 0.466 1168 A N 0.000 122.820 122.820 -0.000 0.000 2.254 1168 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1168 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1168 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 1168 A HN 0.000 nan 8.150 nan 0.000 0.486