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 3i3j_1_G DATA FIRST_RESID 1048 DATA SEQUENCE IFKPEELRQA LMPTLEALYR QDPESLPFRQ PVDPQLLGIP DYFDIVKSPM DATA SEQUENCE DLSTIKRKLD TGQYQEPWQY VDDIWLMFNN AWLYNRKTSR VYKYCSKLSE DATA SEQUENCE VFEQEIDPVM QSL 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 1048 I HA 0.000 nan 4.170 nan 0.000 0.288 1048 I C 0.000 175.904 176.117 -0.355 0.000 1.063 1048 I CA 0.000 61.173 61.300 -0.211 0.000 1.566 1048 I CB 0.000 37.955 38.000 -0.076 0.000 1.214 1049 F N 4.506 124.473 119.950 0.029 0.000 2.388 1049 F HA 0.689 5.216 4.527 0.000 0.000 0.358 1049 F C 0.949 176.755 175.800 0.010 0.000 1.122 1049 F CA -0.703 57.308 58.000 0.019 0.000 1.056 1049 F CB 1.558 40.569 39.000 0.018 0.000 1.155 1049 F HN 0.939 nan 8.300 nan 0.000 0.461 1050 K N 4.237 124.725 120.400 0.146 0.000 2.447 1050 K HA 0.176 4.496 4.320 0.000 0.000 0.281 1050 K C -2.192 174.465 176.600 0.095 0.000 1.031 1050 K CA -1.270 55.071 56.287 0.090 0.000 1.019 1050 K CB -0.623 31.908 32.500 0.052 0.000 0.918 1050 K HN 0.412 nan 8.250 nan 0.000 0.476 1051 P HA -0.211 nan 4.420 nan 0.000 0.217 1051 P C 1.584 178.897 177.300 0.021 0.000 1.151 1051 P CA 2.051 65.175 63.100 0.040 0.000 0.849 1051 P CB 0.320 32.032 31.700 0.020 0.000 0.787 1052 E N -0.393 119.819 120.200 0.019 0.000 2.158 1052 E HA -0.088 4.262 4.350 0.000 0.000 0.191 1052 E C 2.075 178.681 176.600 0.009 0.000 0.982 1052 E CA 1.494 57.897 56.400 0.006 0.000 0.823 1052 E CB -1.698 28.005 29.700 0.004 0.000 0.766 1052 E HN 0.403 nan 8.360 nan 0.000 0.468 1053 E N 0.660 120.880 120.200 0.033 0.000 2.077 1053 E HA -0.002 4.348 4.350 0.000 0.000 0.193 1053 E C 2.168 178.785 176.600 0.029 0.000 0.989 1053 E CA 1.126 57.553 56.400 0.046 0.000 0.800 1053 E CB -0.629 29.125 29.700 0.089 0.000 0.746 1053 E HN 0.538 nan 8.360 nan 0.000 0.452 1054 L N -0.782 120.454 121.223 0.021 0.000 1.988 1054 L HA -0.143 4.197 4.340 0.000 0.000 0.207 1054 L C 3.067 179.875 176.870 -0.102 0.000 1.071 1054 L CA 1.850 56.652 54.840 -0.064 0.000 0.744 1054 L CB -0.318 41.694 42.059 -0.078 0.000 0.893 1054 L HN 0.346 nan 8.230 nan 0.000 0.433 1055 R N -0.258 120.200 120.500 -0.070 0.000 2.113 1055 R HA -0.293 4.047 4.340 0.000 0.000 0.244 1055 R C 2.423 178.672 176.300 -0.084 0.000 1.142 1055 R CA 2.513 58.565 56.100 -0.081 0.000 0.953 1055 R CB -0.377 29.896 30.300 -0.046 0.000 0.860 1055 R HN 0.475 nan 8.270 nan 0.000 0.438 1056 Q N -0.353 119.414 119.800 -0.054 0.000 2.124 1056 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 1056 Q C 2.041 178.008 176.000 -0.055 0.000 0.977 1056 Q CA 1.774 57.550 55.803 -0.044 0.000 0.850 1056 Q CB -0.648 28.077 28.738 -0.022 0.000 0.901 1056 Q HN 0.674 nan 8.270 nan 0.000 0.429 1057 A N -0.176 122.604 122.820 -0.067 0.000 1.930 1057 A HA 0.225 4.545 4.320 0.000 0.000 0.215 1057 A C 2.299 179.814 177.584 -0.115 0.000 1.176 1057 A CA 1.278 53.272 52.037 -0.071 0.000 0.632 1057 A CB -0.007 18.959 19.000 -0.057 0.000 0.819 1057 A HN 0.536 nan 8.150 nan 0.000 0.445 1058 L N -1.785 119.318 121.223 -0.200 0.000 2.249 1058 L HA 0.007 4.347 4.340 0.000 0.000 0.207 1058 L C 2.568 179.288 176.870 -0.251 0.000 1.090 1058 L CA 0.805 55.443 54.840 -0.337 0.000 0.802 1058 L CB -0.391 41.232 42.059 -0.726 0.000 0.947 1058 L HN 0.378 nan 8.230 nan 0.000 0.453 1059 M N 1.202 120.699 119.600 -0.172 0.000 2.082 1059 M HA -0.116 4.364 4.480 0.000 0.000 0.258 1059 M C -0.739 175.544 176.300 -0.027 0.000 1.069 1059 M CA 2.265 57.511 55.300 -0.089 0.000 1.102 1059 M CB -1.215 31.343 32.600 -0.070 0.000 1.336 1059 M HN -0.077 nan 8.290 nan 0.000 0.404 1060 P HA -0.132 nan 4.420 nan 0.000 0.216 1060 P C 1.522 178.846 177.300 0.040 0.000 1.150 1060 P CA 2.343 65.444 63.100 0.002 0.000 0.837 1060 P CB -0.701 30.993 31.700 -0.009 0.000 0.786 1061 T N -2.687 111.900 114.554 0.055 0.000 2.867 1061 T HA -0.127 4.223 4.350 0.000 0.000 0.268 1061 T C 1.729 176.570 174.700 0.235 0.000 1.057 1061 T CA 0.832 63.011 62.100 0.131 0.000 1.136 1061 T CB -1.133 67.823 68.868 0.148 0.000 0.874 1061 T HN -0.068 nan 8.240 nan 0.000 0.466 1062 L N 1.180 122.541 121.223 0.230 0.000 2.109 1062 L HA 0.188 4.528 4.340 0.000 0.000 0.207 1062 L C 2.457 179.435 176.870 0.179 0.000 1.086 1062 L CA 1.625 56.608 54.840 0.239 0.000 0.760 1062 L CB -0.683 41.511 42.059 0.224 0.000 0.910 1062 L HN 0.303 nan 8.230 nan 0.000 0.437 1063 E N -0.444 119.824 120.200 0.114 0.000 2.106 1063 E HA -0.185 4.165 4.350 0.000 0.000 0.192 1063 E C 2.194 178.871 176.600 0.129 0.000 0.984 1063 E CA 1.021 57.480 56.400 0.098 0.000 0.806 1063 E CB -0.266 29.456 29.700 0.037 0.000 0.750 1063 E HN 0.636 nan 8.360 nan 0.000 0.458 1064 A N 1.207 124.093 122.820 0.109 0.000 1.902 1064 A HA -0.172 4.148 4.320 0.000 0.000 0.217 1064 A C 2.168 179.812 177.584 0.101 0.000 1.181 1064 A CA 1.080 53.173 52.037 0.092 0.000 0.623 1064 A CB -0.566 18.482 19.000 0.080 0.000 0.818 1064 A HN 0.133 nan 8.150 nan 0.000 0.443 1065 L N -2.680 118.620 121.223 0.129 0.000 2.056 1065 L HA -0.163 4.177 4.340 0.000 0.000 0.207 1065 L C 2.586 179.498 176.870 0.071 0.000 1.078 1065 L CA 1.641 56.531 54.840 0.084 0.000 0.749 1065 L CB -0.691 41.408 42.059 0.066 0.000 0.901 1065 L HN 0.513 nan 8.230 nan 0.000 0.433 1066 Y N 0.936 121.249 120.300 0.021 0.000 2.224 1066 Y HA -0.198 4.352 4.550 -0.000 0.000 0.289 1066 Y C 2.548 178.456 175.900 0.014 0.000 1.146 1066 Y CA 1.457 59.570 58.100 0.021 0.000 1.182 1066 Y CB 0.027 38.501 38.460 0.023 0.000 0.983 1066 Y HN 0.008 nan 8.280 nan 0.000 0.524 1067 R N -0.063 120.548 120.500 0.184 0.000 2.313 1067 R HA -0.021 4.319 4.340 0.000 0.000 0.199 1067 R C 0.081 176.399 176.300 0.031 0.000 0.958 1067 R CA 0.029 56.193 56.100 0.106 0.000 1.047 1067 R CB 0.006 30.360 30.300 0.090 0.000 0.955 1067 R HN 0.176 nan 8.270 nan 0.000 0.481 1068 Q N 1.690 121.490 119.800 -0.001 0.000 2.324 1068 Q HA 0.019 4.359 4.340 0.000 0.000 0.257 1068 Q C -1.073 174.874 176.000 -0.089 0.000 1.080 1068 Q CA 0.554 56.328 55.803 -0.048 0.000 0.907 1068 Q CB 1.012 29.711 28.738 -0.065 0.000 1.274 1068 Q HN 0.107 nan 8.270 nan 0.000 0.434 1069 D N 3.311 123.661 120.400 -0.084 0.000 2.391 1069 D HA 0.348 4.988 4.640 0.000 0.000 0.245 1069 D C -1.795 174.423 176.300 -0.135 0.000 1.069 1069 D CA -1.740 52.201 54.000 -0.099 0.000 0.831 1069 D CB 1.434 42.207 40.800 -0.045 0.000 1.204 1069 D HN 0.164 nan 8.370 nan 0.000 0.503 1070 P HA 0.142 nan 4.420 nan 0.000 0.261 1070 P C 0.536 177.565 177.300 -0.453 0.000 1.268 1070 P CA 0.137 63.096 63.100 -0.235 0.000 0.833 1070 P CB 0.519 32.131 31.700 -0.146 0.000 1.231 1071 E N 0.717 120.536 120.200 -0.635 0.000 2.130 1071 E HA -0.184 4.166 4.350 0.000 0.000 0.196 1071 E C 2.007 178.559 176.600 -0.080 0.000 0.998 1071 E CA 2.020 57.992 56.400 -0.713 0.000 0.806 1071 E CB -0.691 28.768 29.700 -0.402 0.000 0.738 1071 E HN 0.381 nan 8.360 nan 0.000 0.459 1072 S N -0.121 115.547 115.700 -0.054 0.000 2.522 1072 S HA 0.017 4.487 4.470 0.000 0.000 0.227 1072 S C 1.874 176.521 174.600 0.079 0.000 0.986 1072 S CA 0.091 58.330 58.200 0.065 0.000 0.929 1072 S CB -0.281 62.838 63.200 -0.136 0.000 0.769 1072 S HN 0.165 nan 8.310 nan 0.000 0.529 1073 L N 1.423 122.650 121.223 0.006 0.000 2.021 1073 L HA -0.065 4.275 4.340 0.000 0.000 0.215 1073 L C -0.739 176.084 176.870 -0.078 0.000 1.074 1073 L CA 1.503 56.322 54.840 -0.036 0.000 0.760 1073 L CB -1.744 40.322 42.059 0.010 0.000 0.889 1073 L HN 0.310 nan 8.230 nan 0.000 0.433 1074 P HA -0.090 nan 4.420 nan 0.000 0.237 1074 P C 0.594 177.515 177.300 -0.631 0.000 1.178 1074 P CA 1.171 64.007 63.100 -0.440 0.000 0.766 1074 P CB 0.007 31.320 31.700 -0.644 0.000 0.876 1075 F N -1.906 117.988 119.950 -0.093 0.000 2.683 1075 F HA 0.334 4.861 4.527 0.000 0.000 0.306 1075 F C 1.859 177.573 175.800 -0.144 0.000 1.102 1075 F CA -0.223 57.708 58.000 -0.115 0.000 1.244 1075 F CB 0.071 39.002 39.000 -0.115 0.000 1.029 1075 F HN -0.254 nan 8.300 nan 0.000 0.545 1076 R N 0.451 120.919 120.500 -0.053 0.000 2.246 1076 R HA 0.091 4.431 4.340 0.000 0.000 0.199 1076 R C 0.439 176.760 176.300 0.035 0.000 0.984 1076 R CA 0.497 56.542 56.100 -0.091 0.000 1.015 1076 R CB 0.198 30.372 30.300 -0.211 0.000 0.930 1076 R HN 0.219 nan 8.270 nan 0.000 0.475 1077 Q N 0.349 120.146 119.800 -0.005 0.000 2.421 1077 Q HA 0.435 4.775 4.340 0.000 0.000 0.280 1077 Q C -3.047 172.938 176.000 -0.024 0.000 1.085 1077 Q CA -3.019 52.785 55.803 0.001 0.000 0.807 1077 Q CB 1.529 30.258 28.738 -0.015 0.000 1.405 1077 Q HN -0.251 nan 8.270 nan 0.000 0.419 1078 P HA 0.010 nan 4.420 nan 0.000 0.267 1078 P C -0.337 176.917 177.300 -0.077 0.000 1.201 1078 P CA -0.198 62.899 63.100 -0.006 0.000 0.775 1078 P CB 0.413 32.133 31.700 0.033 0.000 0.854 1079 V N 2.796 122.623 119.914 -0.145 0.000 2.555 1079 V HA 0.057 4.177 4.120 0.000 0.000 0.286 1079 V C 0.615 176.547 176.094 -0.270 0.000 1.044 1079 V CA 0.605 62.693 62.300 -0.353 0.000 1.026 1079 V CB 0.518 31.841 31.823 -0.832 0.000 0.981 1079 V HN 0.519 nan 8.190 nan 0.000 0.480 1080 D N 6.640 126.887 120.400 -0.254 0.000 2.477 1080 D HA 0.363 5.003 4.640 0.000 0.000 0.239 1080 D C -1.742 174.427 176.300 -0.219 0.000 1.102 1080 D CA -2.148 51.759 54.000 -0.155 0.000 0.901 1080 D CB 1.957 42.709 40.800 -0.079 0.000 1.026 1080 D HN 0.190 nan 8.370 nan 0.000 0.515 1081 P HA -0.186 nan 4.420 nan 0.000 0.216 1081 P C 1.383 178.612 177.300 -0.119 0.000 1.150 1081 P CA 1.055 63.989 63.100 -0.277 0.000 0.837 1081 P CB 0.272 31.757 31.700 -0.358 0.000 0.786 1082 Q N -0.127 119.640 119.800 -0.055 0.000 2.002 1082 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 1082 Q C 2.068 178.047 176.000 -0.036 0.000 0.988 1082 Q CA 1.687 57.478 55.803 -0.020 0.000 0.843 1082 Q CB -0.907 27.837 28.738 0.010 0.000 0.908 1082 Q HN 0.197 nan 8.270 nan 0.000 0.420 1083 L N 0.287 121.482 121.223 -0.048 0.000 2.027 1083 L HA -0.160 4.180 4.340 0.000 0.000 0.206 1083 L C 2.515 179.348 176.870 -0.061 0.000 1.074 1083 L CA 0.901 55.712 54.840 -0.048 0.000 0.745 1083 L CB -0.204 41.825 42.059 -0.051 0.000 0.898 1083 L HN 0.354 nan 8.230 nan 0.000 0.433 1084 L N -0.396 120.771 121.223 -0.093 0.000 2.465 1084 L HA 0.024 4.364 4.340 0.000 0.000 0.224 1084 L C 1.238 178.067 176.870 -0.070 0.000 1.145 1084 L CA 0.538 55.319 54.840 -0.098 0.000 0.834 1084 L CB -0.721 41.244 42.059 -0.156 0.000 0.944 1084 L HN 0.503 nan 8.230 nan 0.000 0.451 1085 G N 1.958 110.723 108.800 -0.058 0.000 2.272 1085 G HA2 -0.278 3.682 3.960 0.000 0.000 0.280 1085 G HA3 -0.278 3.682 3.960 0.000 0.000 0.280 1085 G C 0.268 175.157 174.900 -0.019 0.000 1.067 1085 G CA 0.439 45.521 45.100 -0.031 0.000 0.902 1085 G HN 0.569 nan 8.290 nan 0.000 0.500 1086 I N -3.510 117.036 120.570 -0.040 0.000 2.833 1086 I HA 0.398 4.568 4.170 0.000 0.000 0.286 1086 I C -1.517 174.594 176.117 -0.009 0.000 1.287 1086 I CA -2.684 58.620 61.300 0.008 0.000 1.046 1086 I CB 1.423 39.440 38.000 0.029 0.000 1.612 1086 I HN -0.120 nan 8.210 nan 0.000 0.585 1087 P HA -0.187 nan 4.420 nan 0.000 0.218 1087 P C 1.017 178.344 177.300 0.044 0.000 1.148 1087 P CA 1.451 64.564 63.100 0.022 0.000 0.822 1087 P CB 0.033 31.756 31.700 0.038 0.000 0.784 1088 D N -2.046 118.402 120.400 0.081 0.000 2.363 1088 D HA -0.171 4.469 4.640 0.000 0.000 0.226 1088 D C 1.711 178.066 176.300 0.091 0.000 1.020 1088 D CA 0.102 54.169 54.000 0.110 0.000 0.892 1088 D CB -1.185 39.703 40.800 0.146 0.000 0.900 1088 D HN 0.180 nan 8.370 nan 0.000 0.531 1089 Y N 0.931 121.115 120.300 -0.193 0.000 2.114 1089 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 1089 Y C 1.437 177.163 175.900 -0.290 0.000 1.165 1089 Y CA 1.711 59.509 58.100 -0.503 0.000 1.148 1089 Y CB -0.400 37.543 38.460 -0.861 0.000 0.972 1089 Y HN -0.132 nan 8.280 nan 0.000 0.504 1090 F N 0.382 120.303 119.950 -0.049 0.000 2.661 1090 F HA -0.067 4.460 4.527 0.000 0.000 0.298 1090 F C 1.907 177.660 175.800 -0.079 0.000 1.137 1090 F CA 0.786 58.731 58.000 -0.091 0.000 1.454 1090 F CB -0.667 38.340 39.000 0.012 0.000 1.103 1090 F HN 0.112 nan 8.300 nan 0.000 0.577 1091 D N -0.029 120.437 120.400 0.110 0.000 2.178 1091 D HA -0.102 4.538 4.640 0.000 0.000 0.202 1091 D C 2.377 178.702 176.300 0.041 0.000 0.974 1091 D CA 1.086 55.132 54.000 0.076 0.000 0.841 1091 D CB 0.088 40.934 40.800 0.077 0.000 0.953 1091 D HN 0.148 nan 8.370 nan 0.000 0.478 1092 I N 0.161 120.732 120.570 0.003 0.000 2.628 1092 I HA -0.004 4.166 4.170 0.000 0.000 0.255 1092 I C 0.792 176.871 176.117 -0.064 0.000 1.119 1092 I CA 0.498 61.803 61.300 0.010 0.000 1.448 1092 I CB -0.436 37.638 38.000 0.124 0.000 1.133 1092 I HN -0.243 nan 8.210 nan 0.000 0.438 1093 V N 3.650 123.418 119.914 -0.244 0.000 2.304 1093 V HA 0.213 4.333 4.120 0.000 0.000 0.269 1093 V C 1.212 177.274 176.094 -0.054 0.000 1.036 1093 V CA -0.400 61.749 62.300 -0.252 0.000 0.840 1093 V CB 1.313 32.708 31.823 -0.714 0.000 1.036 1093 V HN 0.169 nan 8.190 nan 0.000 0.466 1094 K N 1.889 122.288 120.400 -0.001 0.000 2.186 1094 K HA 0.141 4.461 4.320 0.000 0.000 0.202 1094 K C 0.673 177.285 176.600 0.020 0.000 1.052 1094 K CA 0.518 56.816 56.287 0.019 0.000 0.965 1094 K CB 0.350 32.860 32.500 0.017 0.000 0.746 1094 K HN 0.556 nan 8.250 nan 0.000 0.457 1095 S N 2.546 118.268 115.700 0.035 0.000 2.252 1095 S HA 0.328 4.798 4.470 0.000 0.000 0.187 1095 S C -2.689 171.955 174.600 0.074 0.000 1.587 1095 S CA -1.299 56.925 58.200 0.041 0.000 1.215 1095 S CB 1.575 64.797 63.200 0.037 0.000 1.085 1095 S HN -0.047 nan 8.310 nan 0.000 0.466 1096 P HA 0.275 nan 4.420 nan 0.000 0.265 1096 P C -0.439 176.928 177.300 0.112 0.000 1.187 1096 P CA -0.089 63.132 63.100 0.200 0.000 0.766 1096 P CB 0.341 32.235 31.700 0.323 0.000 0.820 1097 M N 2.626 122.283 119.600 0.095 0.000 2.520 1097 M HA 0.475 4.955 4.480 0.000 0.000 0.283 1097 M C -1.992 174.326 176.300 0.028 0.000 1.237 1097 M CA -0.502 54.818 55.300 0.033 0.000 0.885 1097 M CB 2.152 34.739 32.600 -0.023 0.000 1.727 1097 M HN 0.509 nan 8.290 nan 0.000 0.468 1098 D N 2.266 122.669 120.400 0.006 0.000 2.692 1098 D HA 0.229 4.869 4.640 0.000 0.000 0.290 1098 D C -0.269 176.037 176.300 0.010 0.000 1.281 1098 D CA -0.549 53.465 54.000 0.023 0.000 0.804 1098 D CB 0.625 41.453 40.800 0.047 0.000 1.331 1098 D HN 0.668 nan 8.370 nan 0.000 0.432 1099 L N 0.560 121.808 121.223 0.041 0.000 2.042 1099 L HA -0.202 4.138 4.340 0.000 0.000 0.210 1099 L C 2.740 179.704 176.870 0.156 0.000 1.076 1099 L CA 2.214 57.107 54.840 0.089 0.000 0.749 1099 L CB -0.610 41.535 42.059 0.142 0.000 0.893 1099 L HN 0.578 nan 8.230 nan 0.000 0.432 1100 S N -1.594 114.200 115.700 0.157 0.000 2.368 1100 S HA -0.170 4.300 4.470 0.000 0.000 0.224 1100 S C 1.954 176.596 174.600 0.069 0.000 1.029 1100 S CA 1.518 59.795 58.200 0.130 0.000 0.988 1100 S CB -0.764 62.504 63.200 0.113 0.000 0.838 1100 S HN 0.332 nan 8.310 nan 0.000 0.462 1101 T N 2.747 117.332 114.554 0.052 0.000 2.759 1101 T HA 0.070 4.420 4.350 0.000 0.000 0.269 1101 T C 1.697 176.419 174.700 0.038 0.000 1.042 1101 T CA 1.608 63.725 62.100 0.029 0.000 1.140 1101 T CB -0.499 68.382 68.868 0.023 0.000 0.864 1101 T HN 0.422 nan 8.240 nan 0.000 0.455 1102 I N 0.673 121.289 120.570 0.075 0.000 2.353 1102 I HA -0.119 4.051 4.170 0.000 0.000 0.248 1102 I C 2.502 178.730 176.117 0.186 0.000 1.119 1102 I CA 1.033 62.433 61.300 0.167 0.000 1.417 1102 I CB -0.239 37.841 38.000 0.134 0.000 1.078 1102 I HN 0.148 nan 8.210 nan 0.000 0.421 1103 K N 1.200 121.671 120.400 0.118 0.000 2.026 1103 K HA -0.205 4.115 4.320 0.000 0.000 0.208 1103 K C 2.433 179.046 176.600 0.022 0.000 1.048 1103 K CA 1.623 57.953 56.287 0.071 0.000 0.929 1103 K CB -0.344 32.172 32.500 0.028 0.000 0.713 1103 K HN -0.068 nan 8.250 nan 0.000 0.439 1104 R N 0.845 121.346 120.500 0.001 0.000 2.080 1104 R HA -0.075 4.265 4.340 0.000 0.000 0.236 1104 R C 2.175 178.426 176.300 -0.082 0.000 1.137 1104 R CA 2.323 58.402 56.100 -0.036 0.000 0.943 1104 R CB -0.757 29.523 30.300 -0.034 0.000 0.846 1104 R HN 0.546 nan 8.270 nan 0.000 0.431 1105 K N -0.008 120.314 120.400 -0.129 0.000 2.097 1105 K HA -0.090 4.230 4.320 0.000 0.000 0.206 1105 K C 2.215 178.609 176.600 -0.342 0.000 1.049 1105 K CA 1.596 57.681 56.287 -0.337 0.000 0.933 1105 K CB -0.406 31.726 32.500 -0.614 0.000 0.717 1105 K HN 0.138 nan 8.250 nan 0.000 0.442 1106 L N 1.812 122.983 121.223 -0.087 0.000 2.046 1106 L HA -0.172 4.168 4.340 0.000 0.000 0.208 1106 L C 1.457 178.312 176.870 -0.025 0.000 1.077 1106 L CA 1.892 56.764 54.840 0.053 0.000 0.747 1106 L CB -0.419 41.716 42.059 0.127 0.000 0.896 1106 L HN 0.125 nan 8.230 nan 0.000 0.432 1107 D N -1.211 119.164 120.400 -0.041 0.000 2.117 1107 D HA -0.113 4.527 4.640 0.000 0.000 0.198 1107 D C 1.902 178.169 176.300 -0.054 0.000 0.982 1107 D CA 1.803 55.776 54.000 -0.044 0.000 0.828 1107 D CB -0.175 40.600 40.800 -0.042 0.000 0.967 1107 D HN 0.475 nan 8.370 nan 0.000 0.464 1108 T N -2.749 111.759 114.554 -0.077 0.000 3.148 1108 T HA 0.311 4.661 4.350 0.000 0.000 0.253 1108 T C 1.516 176.167 174.700 -0.082 0.000 1.134 1108 T CA 0.537 62.591 62.100 -0.077 0.000 1.051 1108 T CB 0.149 68.965 68.868 -0.087 0.000 0.959 1108 T HN 0.203 nan 8.240 nan 0.000 0.525 1109 G N 1.494 110.243 108.800 -0.084 0.000 2.176 1109 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 1109 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 1109 G C 0.419 175.259 174.900 -0.099 0.000 1.024 1109 G CA 0.431 45.492 45.100 -0.065 0.000 0.755 1109 G HN 0.605 nan 8.290 nan 0.000 0.507 1110 Q N -1.255 118.421 119.800 -0.206 0.000 2.451 1110 Q HA 0.165 4.505 4.340 0.000 0.000 0.206 1110 Q C -0.115 175.704 176.000 -0.302 0.000 0.947 1110 Q CA 0.260 55.904 55.803 -0.265 0.000 0.937 1110 Q CB 0.095 28.626 28.738 -0.344 0.000 1.025 1110 Q HN 0.602 nan 8.270 nan 0.000 0.511 1111 Y N 0.535 120.787 120.300 -0.080 0.000 2.353 1111 Y HA 0.160 4.710 4.550 -0.000 0.000 0.340 1111 Y C 0.749 176.575 175.900 -0.123 0.000 0.972 1111 Y CA -0.855 57.166 58.100 -0.130 0.000 1.157 1111 Y CB 1.323 39.701 38.460 -0.137 0.000 1.157 1111 Y HN 0.041 nan 8.280 nan 0.000 0.495 1112 Q N 1.640 121.456 119.800 0.026 0.000 2.269 1112 Q HA 0.091 4.431 4.340 0.000 0.000 0.201 1112 Q C -0.377 175.642 176.000 0.033 0.000 0.946 1112 Q CA 0.794 56.624 55.803 0.045 0.000 0.877 1112 Q CB 0.677 29.454 28.738 0.065 0.000 0.963 1112 Q HN 0.722 nan 8.270 nan 0.000 0.472 1113 E N -0.132 119.969 120.200 -0.166 0.000 2.356 1113 E HA 0.206 4.556 4.350 0.000 0.000 0.275 1113 E C -2.273 174.008 176.600 -0.532 0.000 0.904 1113 E CA -2.119 54.084 56.400 -0.329 0.000 0.757 1113 E CB 2.213 31.880 29.700 -0.055 0.000 1.232 1113 E HN -0.267 nan 8.360 nan 0.000 0.442 1114 P HA -0.216 nan 4.420 nan 0.000 0.216 1114 P C 1.287 178.488 177.300 -0.165 0.000 1.157 1114 P CA 1.520 64.425 63.100 -0.326 0.000 0.880 1114 P CB -0.154 31.388 31.700 -0.264 0.000 0.791 1115 W N 0.406 121.681 121.300 -0.042 0.000 2.364 1115 W HA -0.151 4.509 4.660 -0.000 0.000 0.281 1115 W C 1.358 177.878 176.519 0.002 0.000 1.219 1115 W CA 0.829 58.184 57.345 0.016 0.000 1.220 1115 W CB -1.637 27.843 29.460 0.033 0.000 1.127 1115 W HN 0.120 nan 8.180 nan 0.000 0.556 1116 Q N 0.235 119.467 119.800 -0.946 0.000 2.124 1116 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 1116 Q C 2.219 177.902 176.000 -0.529 0.000 0.977 1116 Q CA 2.273 57.585 55.803 -0.818 0.000 0.850 1116 Q CB -0.729 27.533 28.738 -0.793 0.000 0.901 1116 Q HN 0.466 nan 8.270 nan 0.000 0.429 1117 Y N 0.646 120.424 120.300 -0.869 0.000 2.184 1117 Y HA -0.185 4.365 4.550 -0.000 0.000 0.290 1117 Y C 2.042 177.712 175.900 -0.383 0.000 1.129 1117 Y CA 1.064 58.545 58.100 -1.030 0.000 1.144 1117 Y CB -0.357 37.556 38.460 -0.912 0.000 0.995 1117 Y HN -0.187 nan 8.280 nan 0.000 0.513 1118 V N 1.054 120.844 119.914 -0.206 0.000 2.324 1118 V HA -0.341 3.779 4.120 0.000 0.000 0.250 1118 V C 2.023 178.138 176.094 0.035 0.000 1.060 1118 V CA 2.325 64.624 62.300 -0.000 0.000 1.042 1118 V CB -0.781 31.241 31.823 0.332 0.000 0.650 1118 V HN 0.392 nan 8.190 nan 0.000 0.450 1119 D N -0.253 120.194 120.400 0.078 0.000 2.149 1119 D HA -0.155 4.485 4.640 0.000 0.000 0.198 1119 D C 1.958 178.259 176.300 0.003 0.000 0.990 1119 D CA 1.278 55.362 54.000 0.141 0.000 0.839 1119 D CB -0.298 40.632 40.800 0.217 0.000 0.948 1119 D HN 0.415 nan 8.370 nan 0.000 0.460 1120 D N -0.211 120.099 120.400 -0.150 0.000 2.117 1120 D HA -0.079 4.561 4.640 0.000 0.000 0.198 1120 D C 2.212 178.268 176.300 -0.408 0.000 0.982 1120 D CA 0.208 54.096 54.000 -0.186 0.000 0.828 1120 D CB -0.065 40.680 40.800 -0.092 0.000 0.967 1120 D HN 0.129 nan 8.370 nan 0.000 0.464 1121 I N -0.192 119.955 120.570 -0.705 0.000 2.118 1121 I HA -0.261 3.909 4.170 0.000 0.000 0.241 1121 I C 2.273 177.633 176.117 -1.260 0.000 1.070 1121 I CA 1.154 61.723 61.300 -1.218 0.000 1.327 1121 I CB -1.214 35.739 38.000 -1.745 0.000 1.034 1121 I HN 0.197 nan 8.210 nan 0.000 0.405 1122 W N 0.467 121.422 121.300 -0.576 0.000 2.402 1122 W HA -0.170 4.490 4.660 0.000 0.000 0.286 1122 W C 2.459 178.873 176.519 -0.174 0.000 1.221 1122 W CA 0.271 57.472 57.345 -0.241 0.000 1.257 1122 W CB -0.533 28.925 29.460 -0.004 0.000 1.120 1122 W HN 0.094 nan 8.180 nan 0.000 0.551 1123 L N 0.551 121.773 121.223 -0.003 0.000 2.046 1123 L HA -0.180 4.160 4.340 0.000 0.000 0.208 1123 L C 2.345 179.175 176.870 -0.068 0.000 1.077 1123 L CA 2.045 56.891 54.840 0.010 0.000 0.747 1123 L CB -0.978 41.083 42.059 0.003 0.000 0.896 1123 L HN 0.126 nan 8.230 nan 0.000 0.432 1124 M N -1.625 117.821 119.600 -0.256 0.000 2.080 1124 M HA -0.252 4.228 4.480 0.000 0.000 0.260 1124 M C 2.109 178.277 176.300 -0.219 0.000 1.068 1124 M CA 2.025 57.168 55.300 -0.261 0.000 1.109 1124 M CB -0.230 32.087 32.600 -0.473 0.000 1.342 1124 M HN 0.249 nan 8.290 nan 0.000 0.405 1125 F N 1.242 120.923 119.950 -0.448 0.000 2.069 1125 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 1125 F C 2.391 177.835 175.800 -0.594 0.000 1.113 1125 F CA 1.299 58.819 58.000 -0.801 0.000 1.214 1125 F CB -1.774 36.599 39.000 -1.044 0.000 0.978 1125 F HN 0.309 nan 8.300 nan 0.000 0.474 1126 N N 0.543 119.319 118.700 0.126 0.000 2.223 1126 N HA -0.167 4.573 4.740 0.000 0.000 0.185 1126 N C 1.505 177.158 175.510 0.238 0.000 1.016 1126 N CA 1.064 54.325 53.050 0.352 0.000 0.863 1126 N CB -0.622 38.086 38.487 0.367 0.000 0.983 1126 N HN 0.279 nan 8.380 nan 0.000 0.429 1127 N N 1.358 120.144 118.700 0.144 0.000 2.104 1127 N HA -0.102 4.638 4.740 0.000 0.000 0.190 1127 N C 1.709 177.349 175.510 0.217 0.000 1.024 1127 N CA 1.311 54.453 53.050 0.154 0.000 0.853 1127 N CB -0.465 38.103 38.487 0.134 0.000 1.008 1127 N HN 0.252 nan 8.380 nan 0.000 0.424 1128 A N 0.549 123.469 122.820 0.165 0.000 1.873 1128 A HA -0.103 4.217 4.320 0.000 0.000 0.215 1128 A C 1.959 179.677 177.584 0.222 0.000 1.186 1128 A CA 0.946 53.099 52.037 0.194 0.000 0.616 1128 A CB -0.926 18.178 19.000 0.175 0.000 0.823 1128 A HN 0.332 nan 8.150 nan 0.000 0.442 1129 W N -0.410 120.933 121.300 0.071 0.000 2.342 1129 W HA -0.122 4.538 4.660 -0.000 0.000 0.297 1129 W C 2.023 178.669 176.519 0.211 0.000 1.213 1129 W CA 1.255 58.573 57.345 -0.045 0.000 1.251 1129 W CB -1.132 28.255 29.460 -0.122 0.000 1.136 1129 W HN 0.419 nan 8.180 nan 0.000 0.526 1130 L N -0.519 120.954 121.223 0.415 0.000 2.005 1130 L HA -0.191 4.149 4.340 0.000 0.000 0.207 1130 L C 2.388 179.422 176.870 0.275 0.000 1.072 1130 L CA 1.957 56.980 54.840 0.304 0.000 0.744 1130 L CB -1.547 40.653 42.059 0.236 0.000 0.895 1130 L HN -0.011 nan 8.230 nan 0.000 0.433 1131 Y N 0.219 120.626 120.300 0.179 0.000 2.337 1131 Y HA 0.085 4.635 4.550 -0.000 0.000 0.293 1131 Y C 0.886 176.891 175.900 0.175 0.000 1.123 1131 Y CA 0.371 58.557 58.100 0.145 0.000 1.201 1131 Y CB 0.051 38.606 38.460 0.158 0.000 1.011 1131 Y HN 0.255 nan 8.280 nan 0.000 0.545 1132 N N 1.373 120.207 118.700 0.223 0.000 2.498 1132 N HA 0.259 4.999 4.740 0.000 0.000 0.287 1132 N C -0.109 175.508 175.510 0.178 0.000 1.097 1132 N CA 0.023 53.171 53.050 0.163 0.000 0.973 1132 N CB 0.880 39.549 38.487 0.304 0.000 1.153 1132 N HN 0.246 nan 8.380 nan 0.000 0.472 1133 R N 0.277 120.784 120.500 0.012 0.000 2.623 1133 R HA -0.015 4.325 4.340 0.000 0.000 0.271 1133 R C 1.396 177.572 176.300 -0.205 0.000 1.043 1133 R CA 0.064 56.120 56.100 -0.074 0.000 1.083 1133 R CB -0.628 29.615 30.300 -0.095 0.000 0.974 1133 R HN 0.730 nan 8.270 nan 0.000 0.436 1134 K N 0.067 120.162 120.400 -0.508 0.000 2.360 1134 K HA -0.129 4.191 4.320 0.000 0.000 0.201 1134 K C 1.458 177.704 176.600 -0.590 0.000 1.046 1134 K CA 1.966 57.542 56.287 -1.185 0.000 0.940 1134 K CB -0.881 31.121 32.500 -0.830 0.000 0.748 1134 K HN 1.079 nan 8.250 nan 0.000 0.465 1135 T N -1.632 112.757 114.554 -0.274 0.000 3.105 1135 T HA 0.171 4.521 4.350 0.000 0.000 0.253 1135 T C 0.795 175.455 174.700 -0.067 0.000 1.047 1135 T CA 0.050 62.070 62.100 -0.133 0.000 0.944 1135 T CB -0.200 68.608 68.868 -0.100 0.000 1.016 1135 T HN 0.571 nan 8.240 nan 0.000 0.544 1136 S N 0.657 116.332 115.700 -0.041 0.000 2.617 1136 S HA 0.394 4.864 4.470 0.000 0.000 0.269 1136 S C 1.281 175.876 174.600 -0.009 0.000 1.292 1136 S CA -0.972 57.222 58.200 -0.010 0.000 1.010 1136 S CB 1.948 65.161 63.200 0.022 0.000 0.944 1136 S HN 0.368 nan 8.310 nan 0.000 0.536 1137 R N 0.855 121.285 120.500 -0.116 0.000 2.080 1137 R HA -0.100 4.240 4.340 0.000 0.000 0.236 1137 R C 1.830 177.888 176.300 -0.404 0.000 1.137 1137 R CA 2.058 57.965 56.100 -0.321 0.000 0.943 1137 R CB -1.018 29.019 30.300 -0.439 0.000 0.846 1137 R HN 0.664 nan 8.270 nan 0.000 0.431 1138 V N 0.458 120.229 119.914 -0.239 0.000 2.287 1138 V HA -0.298 3.822 4.120 0.000 0.000 0.248 1138 V C 2.099 178.305 176.094 0.187 0.000 1.053 1138 V CA 2.140 64.396 62.300 -0.074 0.000 1.027 1138 V CB -0.860 30.926 31.823 -0.062 0.000 0.646 1138 V HN 0.431 nan 8.190 nan 0.000 0.447 1139 Y N 1.046 121.411 120.300 0.109 0.000 2.114 1139 Y HA -0.338 4.212 4.550 0.000 0.000 0.282 1139 Y C 2.559 178.628 175.900 0.281 0.000 1.165 1139 Y CA 2.242 60.488 58.100 0.245 0.000 1.148 1139 Y CB -0.024 38.566 38.460 0.218 0.000 0.972 1139 Y HN 0.140 nan 8.280 nan 0.000 0.504 1140 K N -1.010 119.652 120.400 0.437 0.000 2.062 1140 K HA -0.142 4.178 4.320 0.000 0.000 0.205 1140 K C 1.763 178.597 176.600 0.390 0.000 1.051 1140 K CA 1.346 57.862 56.287 0.380 0.000 0.941 1140 K CB -0.548 32.115 32.500 0.272 0.000 0.719 1140 K HN 0.279 nan 8.250 nan 0.000 0.440 1141 Y N 0.554 120.957 120.300 0.171 0.000 2.114 1141 Y HA -0.340 4.210 4.550 0.000 0.000 0.282 1141 Y C 2.645 178.579 175.900 0.056 0.000 1.165 1141 Y CA 0.285 58.475 58.100 0.149 0.000 1.148 1141 Y CB -1.299 37.305 38.460 0.240 0.000 0.972 1141 Y HN 0.195 nan 8.280 nan 0.000 0.504 1142 C N -0.398 119.047 119.300 0.242 0.000 2.398 1142 C HA -0.215 4.245 4.460 0.000 0.000 0.276 1142 C C 2.971 177.736 174.990 -0.376 0.000 1.222 1142 C CA 1.856 60.714 59.018 -0.267 0.000 1.746 1142 C CB -1.279 26.216 27.740 -0.408 0.000 2.039 1142 C HN 0.573 nan 8.230 nan 0.000 0.470 1143 S N 0.502 116.245 115.700 0.071 0.000 2.370 1143 S HA -0.207 4.263 4.470 0.000 0.000 0.226 1143 S C 1.801 176.404 174.600 0.004 0.000 1.033 1143 S CA 1.964 60.289 58.200 0.209 0.000 1.011 1143 S CB -0.459 62.920 63.200 0.299 0.000 0.852 1143 S HN 0.717 nan 8.310 nan 0.000 0.457 1144 K N 1.880 122.284 120.400 0.007 0.000 2.032 1144 K HA 0.015 4.335 4.320 0.000 0.000 0.209 1144 K C 1.866 178.386 176.600 -0.134 0.000 1.048 1144 K CA 1.324 57.592 56.287 -0.031 0.000 0.927 1144 K CB -0.772 31.729 32.500 0.001 0.000 0.712 1144 K HN 0.314 nan 8.250 nan 0.000 0.441 1145 L N 0.518 121.590 121.223 -0.252 0.000 2.012 1145 L HA -0.228 4.112 4.340 0.000 0.000 0.210 1145 L C 2.588 179.199 176.870 -0.432 0.000 1.073 1145 L CA 1.764 56.417 54.840 -0.312 0.000 0.748 1145 L CB -0.904 40.917 42.059 -0.396 0.000 0.891 1145 L HN 0.407 nan 8.230 nan 0.000 0.431 1146 S N 0.099 115.266 115.700 -0.888 0.000 2.372 1146 S HA -0.278 4.192 4.470 0.000 0.000 0.227 1146 S C 1.786 176.305 174.600 -0.134 0.000 1.044 1146 S CA 2.074 59.799 58.200 -0.792 0.000 1.050 1146 S CB -0.199 62.727 63.200 -0.457 0.000 0.901 1146 S HN 0.501 nan 8.310 nan 0.000 0.447 1147 E N -0.088 120.077 120.200 -0.058 0.000 2.106 1147 E HA -0.070 4.280 4.350 0.000 0.000 0.192 1147 E C 2.212 178.838 176.600 0.043 0.000 0.984 1147 E CA 1.307 57.728 56.400 0.035 0.000 0.806 1147 E CB -0.233 29.484 29.700 0.028 0.000 0.750 1147 E HN 0.424 nan 8.360 nan 0.000 0.458 1148 V N 1.036 120.962 119.914 0.021 0.000 2.295 1148 V HA -0.246 3.874 4.120 0.000 0.000 0.246 1148 V C 1.991 178.144 176.094 0.098 0.000 1.049 1148 V CA 1.695 64.022 62.300 0.045 0.000 1.024 1148 V CB -0.508 31.333 31.823 0.031 0.000 0.648 1148 V HN 0.221 nan 8.190 nan 0.000 0.447 1149 F N 1.266 121.198 119.950 -0.030 0.000 2.091 1149 F HA -0.226 4.301 4.527 0.000 0.000 0.299 1149 F C 2.458 178.291 175.800 0.054 0.000 1.103 1149 F CA 2.198 60.200 58.000 0.002 0.000 1.228 1149 F CB -0.374 38.611 39.000 -0.025 0.000 0.984 1149 F HN 0.235 nan 8.300 nan 0.000 0.477 1150 E N -0.458 119.814 120.200 0.120 0.000 2.085 1150 E HA -0.295 4.055 4.350 0.000 0.000 0.194 1150 E C 2.150 178.740 176.600 -0.017 0.000 0.994 1150 E CA 1.696 58.145 56.400 0.081 0.000 0.801 1150 E CB -0.323 29.492 29.700 0.192 0.000 0.743 1150 E HN 0.625 nan 8.360 nan 0.000 0.453 1151 Q N 0.211 120.010 119.800 -0.003 0.000 2.119 1151 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 1151 Q C 2.073 178.040 176.000 -0.054 0.000 0.972 1151 Q CA 0.851 56.645 55.803 -0.015 0.000 0.847 1151 Q CB 0.094 28.834 28.738 0.004 0.000 0.903 1151 Q HN 0.192 nan 8.270 nan 0.000 0.433 1152 E N 0.588 120.731 120.200 -0.095 0.000 2.046 1152 E HA -0.137 4.213 4.350 0.000 0.000 0.190 1152 E C 1.944 178.433 176.600 -0.184 0.000 0.982 1152 E CA 0.744 57.074 56.400 -0.116 0.000 0.800 1152 E CB -0.102 29.544 29.700 -0.091 0.000 0.756 1152 E HN 0.245 nan 8.360 nan 0.000 0.449 1153 I N 1.854 122.207 120.570 -0.362 0.000 2.500 1153 I HA -0.168 4.002 4.170 0.000 0.000 0.252 1153 I C 1.312 177.336 176.117 -0.155 0.000 1.142 1153 I CA 1.096 62.173 61.300 -0.372 0.000 1.451 1153 I CB -0.163 37.376 38.000 -0.768 0.000 1.093 1153 I HN -0.130 nan 8.210 nan 0.000 0.430 1154 D N 1.006 121.342 120.400 -0.105 0.000 2.087 1154 D HA -0.148 4.492 4.640 0.000 0.000 0.192 1154 D C -0.433 175.856 176.300 -0.020 0.000 0.993 1154 D CA 1.931 55.910 54.000 -0.034 0.000 0.828 1154 D CB -1.742 39.051 40.800 -0.012 0.000 0.968 1154 D HN 0.266 nan 8.370 nan 0.000 0.448 1155 P HA -0.067 nan 4.420 nan 0.000 0.218 1155 P C 1.645 178.940 177.300 -0.009 0.000 1.149 1155 P CA 0.600 63.694 63.100 -0.011 0.000 0.817 1155 P CB 0.132 31.823 31.700 -0.014 0.000 0.785 1156 V N -0.791 119.108 119.914 -0.024 0.000 2.358 1156 V HA -0.223 3.897 4.120 0.000 0.000 0.246 1156 V C 2.390 178.483 176.094 -0.002 0.000 1.047 1156 V CA 1.613 63.901 62.300 -0.021 0.000 1.035 1156 V CB -1.026 30.772 31.823 -0.042 0.000 0.658 1156 V HN 0.078 nan 8.190 nan 0.000 0.452 1157 M N -0.480 119.122 119.600 0.003 0.000 2.159 1157 M HA -0.163 4.317 4.480 0.000 0.000 0.263 1157 M C 2.404 178.734 176.300 0.050 0.000 1.063 1157 M CA 1.528 56.847 55.300 0.031 0.000 1.110 1157 M CB -1.384 31.243 32.600 0.046 0.000 1.374 1157 M HN 0.440 nan 8.290 nan 0.000 0.411 1158 Q N -0.209 119.614 119.800 0.037 0.000 2.084 1158 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 1158 Q C 2.291 178.322 176.000 0.050 0.000 0.978 1158 Q CA 1.741 57.569 55.803 0.042 0.000 0.844 1158 Q CB -1.067 27.688 28.738 0.028 0.000 0.898 1158 Q HN 0.679 nan 8.270 nan 0.000 0.426 1159 S N 0.018 115.743 115.700 0.043 0.000 2.507 1159 S HA 0.088 4.558 4.470 0.000 0.000 0.235 1159 S C 0.844 175.494 174.600 0.083 0.000 0.988 1159 S CA 0.426 58.655 58.200 0.049 0.000 0.944 1159 S CB -0.196 63.024 63.200 0.032 0.000 0.762 1159 S HN 0.315 nan 8.310 nan 0.000 0.526 1160 L N 0.000 121.287 121.223 0.107 0.000 2.949 1160 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1160 L CA 0.000 54.963 54.840 0.205 0.000 0.813 1160 L CB 0.000 42.141 42.059 0.136 0.000 0.961 1160 L HN 0.000 nan 8.230 nan 0.000 0.502