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 3dwy_1_B DATA FIRST_RESID 1085 DATA SEQUENCE FKPEELRQAL MPTLEALYRQ DPESLPFRQP VDPQLLGIPD YFDIVKNPMD DATA SEQUENCE LSTIKRKLDT GQYQEPWQYV DDVWLMFNNA WLYNRKTSRV YKFCSKLAEV DATA SEQUENCE FEQEIDPVMQ SL 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 1085 F HA 0.000 nan 4.527 nan 0.000 0.279 1085 F C 0.000 175.814 175.800 0.023 0.000 0.967 1085 F CA 0.000 58.019 58.000 0.032 0.000 1.383 1085 F CB 0.000 39.024 39.000 0.040 0.000 1.145 1086 K N 3.214 123.728 120.400 0.191 0.000 2.379 1086 K HA 0.490 4.812 4.320 0.004 0.000 0.284 1086 K C -2.154 174.513 176.600 0.111 0.000 1.044 1086 K CA -1.399 54.958 56.287 0.117 0.000 0.974 1086 K CB -0.342 32.201 32.500 0.073 0.000 0.962 1086 K HN 0.387 nan 8.250 nan 0.000 0.474 1087 P HA -0.165 nan 4.420 nan 0.000 0.221 1087 P C 1.272 178.582 177.300 0.016 0.000 1.145 1087 P CA 1.731 64.854 63.100 0.039 0.000 0.795 1087 P CB 0.257 31.971 31.700 0.024 0.000 0.775 1088 E N 0.461 120.674 120.200 0.021 0.000 2.051 1088 E HA -0.089 4.264 4.350 0.004 0.000 0.189 1088 E C 1.997 178.603 176.600 0.010 0.000 0.979 1088 E CA 1.599 58.004 56.400 0.010 0.000 0.803 1088 E CB -1.613 28.094 29.700 0.012 0.000 0.761 1088 E HN 0.431 nan 8.360 nan 0.000 0.451 1089 E N -0.017 120.201 120.200 0.030 0.000 2.479 1089 E HA 0.477 4.829 4.350 0.004 0.000 0.193 1089 E C 1.846 178.466 176.600 0.034 0.000 1.049 1089 E CA 0.628 57.048 56.400 0.033 0.000 0.870 1089 E CB -0.570 29.160 29.700 0.049 0.000 0.944 1089 E HN 0.629 nan 8.360 nan 0.000 0.492 1090 L N -1.447 119.787 121.223 0.018 0.000 2.200 1090 L HA 0.222 4.565 4.340 0.004 0.000 0.200 1090 L C 2.878 179.687 176.870 -0.102 0.000 1.072 1090 L CA 1.495 56.305 54.840 -0.051 0.000 0.787 1090 L CB -0.216 41.787 42.059 -0.093 0.000 0.957 1090 L HN 0.290 nan 8.230 nan 0.000 0.459 1091 R N 0.442 120.899 120.500 -0.071 0.000 2.113 1091 R HA -0.291 4.052 4.340 0.004 0.000 0.244 1091 R C 2.108 178.363 176.300 -0.076 0.000 1.142 1091 R CA 2.393 58.447 56.100 -0.078 0.000 0.953 1091 R CB -1.922 28.355 30.300 -0.039 0.000 0.860 1091 R HN 0.758 nan 8.270 nan 0.000 0.438 1092 Q N -0.809 118.963 119.800 -0.045 0.000 2.077 1092 Q HA -0.151 4.191 4.340 0.004 0.000 0.206 1092 Q C 2.452 178.426 176.000 -0.044 0.000 0.989 1092 Q CA 2.175 57.959 55.803 -0.033 0.000 0.853 1092 Q CB -0.366 28.365 28.738 -0.012 0.000 0.907 1092 Q HN 0.682 nan 8.270 nan 0.000 0.418 1093 A N 0.042 122.830 122.820 -0.054 0.000 1.930 1093 A HA -0.090 4.233 4.320 0.004 0.000 0.217 1093 A C 1.906 179.424 177.584 -0.109 0.000 1.175 1093 A CA 1.087 53.087 52.037 -0.062 0.000 0.627 1093 A CB -0.347 18.623 19.000 -0.050 0.000 0.815 1093 A HN 0.439 nan 8.150 nan 0.000 0.443 1094 L N -2.085 119.021 121.223 -0.196 0.000 2.354 1094 L HA 0.043 4.386 4.340 0.004 0.000 0.212 1094 L C 2.523 179.247 176.870 -0.243 0.000 1.091 1094 L CA 0.556 55.187 54.840 -0.348 0.000 0.828 1094 L CB -0.307 41.302 42.059 -0.750 0.000 0.973 1094 L HN 0.349 nan 8.230 nan 0.000 0.461 1095 M N 1.127 120.643 119.600 -0.141 0.000 2.108 1095 M HA -0.087 4.395 4.480 0.004 0.000 0.261 1095 M C -0.729 175.581 176.300 0.016 0.000 1.066 1095 M CA 2.110 57.383 55.300 -0.045 0.000 1.107 1095 M CB -1.183 31.396 32.600 -0.034 0.000 1.356 1095 M HN -0.090 nan 8.290 nan 0.000 0.406 1096 P HA -0.145 nan 4.420 nan 0.000 0.216 1096 P C 1.474 178.817 177.300 0.071 0.000 1.150 1096 P CA 2.329 65.447 63.100 0.029 0.000 0.843 1096 P CB -0.663 31.042 31.700 0.007 0.000 0.787 1097 T N -3.171 111.437 114.554 0.090 0.000 2.904 1097 T HA -0.103 4.250 4.350 0.004 0.000 0.267 1097 T C 1.710 176.591 174.700 0.301 0.000 1.059 1097 T CA 0.764 62.967 62.100 0.173 0.000 1.137 1097 T CB -1.038 67.941 68.868 0.186 0.000 0.879 1097 T HN -0.055 nan 8.240 nan 0.000 0.467 1098 L N 1.195 122.600 121.223 0.304 0.000 2.095 1098 L HA 0.209 4.551 4.340 0.004 0.000 0.204 1098 L C 2.539 179.606 176.870 0.329 0.000 1.080 1098 L CA 1.523 56.569 54.840 0.343 0.000 0.759 1098 L CB -0.599 41.673 42.059 0.354 0.000 0.914 1098 L HN 0.264 nan 8.230 nan 0.000 0.439 1099 E N -0.002 120.335 120.200 0.228 0.000 2.097 1099 E HA -0.295 4.058 4.350 0.004 0.000 0.196 1099 E C 2.119 178.826 176.600 0.178 0.000 1.000 1099 E CA 1.348 57.854 56.400 0.178 0.000 0.804 1099 E CB -0.419 29.328 29.700 0.077 0.000 0.740 1099 E HN 0.646 nan 8.360 nan 0.000 0.454 1100 A N 1.291 124.198 122.820 0.144 0.000 1.933 1100 A HA -0.146 4.176 4.320 0.004 0.000 0.218 1100 A C 2.223 179.866 177.584 0.099 0.000 1.175 1100 A CA 1.015 53.116 52.037 0.107 0.000 0.628 1100 A CB -0.540 18.517 19.000 0.095 0.000 0.814 1100 A HN 0.117 nan 8.150 nan 0.000 0.444 1101 L N -2.436 118.858 121.223 0.119 0.000 2.027 1101 L HA -0.186 4.156 4.340 0.004 0.000 0.206 1101 L C 2.571 179.426 176.870 -0.025 0.000 1.074 1101 L CA 1.546 56.397 54.840 0.018 0.000 0.745 1101 L CB -0.797 41.243 42.059 -0.032 0.000 0.898 1101 L HN 0.441 nan 8.230 nan 0.000 0.433 1102 Y N 0.049 120.356 120.300 0.012 0.000 2.207 1102 Y HA -0.284 4.269 4.550 0.005 0.000 0.287 1102 Y C 2.846 178.742 175.900 -0.008 0.000 1.156 1102 Y CA 1.415 59.518 58.100 0.006 0.000 1.182 1102 Y CB -0.228 38.242 38.460 0.017 0.000 0.979 1102 Y HN 0.050 nan 8.280 nan 0.000 0.521 1103 R N 0.370 120.959 120.500 0.148 0.000 2.193 1103 R HA -0.103 4.239 4.340 0.004 0.000 0.229 1103 R C 0.083 176.396 176.300 0.021 0.000 1.110 1103 R CA 0.512 56.657 56.100 0.075 0.000 0.988 1103 R CB 0.013 30.348 30.300 0.057 0.000 0.871 1103 R HN 0.171 nan 8.270 nan 0.000 0.458 1104 Q N 1.270 121.062 119.800 -0.012 0.000 2.307 1104 Q HA 0.052 4.395 4.340 0.004 0.000 0.261 1104 Q C -1.045 174.892 176.000 -0.106 0.000 1.051 1104 Q CA 0.484 56.243 55.803 -0.073 0.000 0.911 1104 Q CB 1.062 29.730 28.738 -0.117 0.000 1.227 1104 Q HN 0.118 nan 8.270 nan 0.000 0.418 1105 D N 3.877 124.217 120.400 -0.100 0.000 2.593 1105 D HA 0.265 4.908 4.640 0.004 0.000 0.251 1105 D C -1.892 174.330 176.300 -0.130 0.000 1.140 1105 D CA -1.582 52.356 54.000 -0.103 0.000 0.855 1105 D CB 2.021 42.799 40.800 -0.037 0.000 1.267 1105 D HN 0.181 nan 8.370 nan 0.000 0.532 1106 P HA 0.177 nan 4.420 nan 0.000 0.255 1106 P C 0.415 177.361 177.300 -0.589 0.000 1.248 1106 P CA 0.153 63.100 63.100 -0.254 0.000 0.807 1106 P CB 0.812 32.456 31.700 -0.094 0.000 1.150 1107 E N 0.669 120.407 120.200 -0.770 0.000 2.150 1107 E HA -0.115 4.238 4.350 0.004 0.000 0.193 1107 E C 2.056 178.448 176.600 -0.347 0.000 0.985 1107 E CA 1.602 57.353 56.400 -1.082 0.000 0.814 1107 E CB -0.493 28.819 29.700 -0.648 0.000 0.752 1107 E HN 0.367 nan 8.360 nan 0.000 0.466 1108 S N 0.057 115.645 115.700 -0.187 0.000 2.527 1108 S HA 0.047 4.519 4.470 0.004 0.000 0.222 1108 S C 1.831 176.486 174.600 0.093 0.000 0.985 1108 S CA 0.002 58.189 58.200 -0.021 0.000 0.921 1108 S CB -0.263 62.857 63.200 -0.133 0.000 0.772 1108 S HN 0.146 nan 8.310 nan 0.000 0.529 1109 L N 1.317 122.562 121.223 0.037 0.000 2.013 1109 L HA -0.032 4.310 4.340 0.004 0.000 0.212 1109 L C -0.671 176.223 176.870 0.041 0.000 1.073 1109 L CA 1.424 56.293 54.840 0.048 0.000 0.753 1109 L CB -1.984 40.100 42.059 0.041 0.000 0.890 1109 L HN 0.286 nan 8.230 nan 0.000 0.432 1110 P HA -0.111 nan 4.420 nan 0.000 0.234 1110 P C 0.905 177.963 177.300 -0.403 0.000 1.167 1110 P CA 1.227 64.212 63.100 -0.192 0.000 0.763 1110 P CB 0.001 31.545 31.700 -0.260 0.000 0.835 1111 F N -1.744 118.164 119.950 -0.071 0.000 2.678 1111 F HA 0.259 4.789 4.527 0.005 0.000 0.305 1111 F C 2.046 177.749 175.800 -0.161 0.000 1.090 1111 F CA -0.038 57.888 58.000 -0.124 0.000 1.272 1111 F CB -0.020 38.886 39.000 -0.157 0.000 1.060 1111 F HN -0.249 nan 8.300 nan 0.000 0.576 1112 R N -0.256 120.247 120.500 0.005 0.000 2.240 1112 R HA 0.098 4.441 4.340 0.004 0.000 0.203 1112 R C 0.240 176.566 176.300 0.043 0.000 1.011 1112 R CA 0.621 56.722 56.100 0.002 0.000 1.007 1112 R CB 0.165 30.508 30.300 0.072 0.000 0.911 1112 R HN 0.174 nan 8.270 nan 0.000 0.468 1113 Q N 0.118 119.916 119.800 -0.003 0.000 2.394 1113 Q HA 0.385 4.728 4.340 0.004 0.000 0.273 1113 Q C -2.615 173.359 176.000 -0.045 0.000 1.089 1113 Q CA -2.515 53.282 55.803 -0.011 0.000 0.812 1113 Q CB 1.960 30.685 28.738 -0.022 0.000 1.353 1113 Q HN -0.117 nan 8.270 nan 0.000 0.438 1114 P HA 0.026 nan 4.420 nan 0.000 0.268 1114 P C -0.388 176.854 177.300 -0.097 0.000 1.205 1114 P CA -0.166 62.914 63.100 -0.032 0.000 0.771 1114 P CB 0.460 32.165 31.700 0.009 0.000 0.858 1115 V N 3.702 123.513 119.914 -0.172 0.000 2.479 1115 V HA 0.010 4.133 4.120 0.004 0.000 0.281 1115 V C 0.725 176.646 176.094 -0.288 0.000 1.031 1115 V CA 0.666 62.733 62.300 -0.388 0.000 1.038 1115 V CB 0.119 31.398 31.823 -0.906 0.000 0.981 1115 V HN 0.544 nan 8.190 nan 0.000 0.478 1116 D N 7.584 127.824 120.400 -0.266 0.000 2.485 1116 D HA 0.327 4.970 4.640 0.004 0.000 0.229 1116 D C -1.743 174.384 176.300 -0.288 0.000 1.101 1116 D CA -2.090 51.803 54.000 -0.179 0.000 0.906 1116 D CB 2.068 42.815 40.800 -0.090 0.000 1.019 1116 D HN 0.216 nan 8.370 nan 0.000 0.516 1117 P HA -0.146 nan 4.420 nan 0.000 0.219 1117 P C 1.229 178.409 177.300 -0.200 0.000 1.146 1117 P CA 0.928 63.783 63.100 -0.409 0.000 0.808 1117 P CB 0.522 31.875 31.700 -0.578 0.000 0.779 1118 Q N -0.201 119.522 119.800 -0.128 0.000 1.965 1118 Q HA -0.123 4.220 4.340 0.004 0.000 0.200 1118 Q C 2.127 178.091 176.000 -0.059 0.000 0.981 1118 Q CA 1.403 57.172 55.803 -0.057 0.000 0.834 1118 Q CB -1.192 27.539 28.738 -0.011 0.000 0.900 1118 Q HN 0.083 nan 8.270 nan 0.000 0.426 1119 L N -0.061 121.125 121.223 -0.063 0.000 2.010 1119 L HA -0.253 4.089 4.340 0.004 0.000 0.219 1119 L C 2.183 179.013 176.870 -0.068 0.000 1.077 1119 L CA 1.564 56.369 54.840 -0.058 0.000 0.773 1119 L CB -0.352 41.669 42.059 -0.064 0.000 0.892 1119 L HN 0.413 nan 8.230 nan 0.000 0.436 1120 L N -0.781 120.382 121.223 -0.101 0.000 2.478 1120 L HA 0.049 4.391 4.340 0.004 0.000 0.223 1120 L C 1.286 178.114 176.870 -0.070 0.000 1.140 1120 L CA 0.493 55.274 54.840 -0.098 0.000 0.842 1120 L CB -0.721 41.249 42.059 -0.149 0.000 0.953 1120 L HN 0.548 nan 8.230 nan 0.000 0.452 1121 G N 2.351 111.112 108.800 -0.065 0.000 2.338 1121 G HA2 -0.288 3.675 3.960 0.004 0.000 0.296 1121 G HA3 -0.288 3.675 3.960 0.004 0.000 0.296 1121 G C 0.294 175.180 174.900 -0.024 0.000 1.040 1121 G CA 0.554 45.631 45.100 -0.038 0.000 1.004 1121 G HN 0.613 nan 8.290 nan 0.000 0.509 1122 I N -2.442 118.102 120.570 -0.043 0.000 2.692 1122 I HA 0.427 4.599 4.170 0.004 0.000 0.285 1122 I C -1.633 174.486 176.117 0.003 0.000 1.191 1122 I CA -2.784 58.528 61.300 0.021 0.000 1.128 1122 I CB 1.377 39.413 38.000 0.061 0.000 1.585 1122 I HN -0.084 nan 8.210 nan 0.000 0.558 1123 P HA 0.034 nan 4.420 nan 0.000 0.256 1123 P C -0.043 177.283 177.300 0.042 0.000 1.335 1123 P CA 0.496 63.599 63.100 0.005 0.000 0.808 1123 P CB -0.008 31.701 31.700 0.015 0.000 1.305 1124 D N -3.309 117.147 120.400 0.093 0.000 2.433 1124 D HA -0.084 4.558 4.640 0.004 0.000 0.211 1124 D C 1.582 177.956 176.300 0.123 0.000 1.114 1124 D CA -0.535 53.542 54.000 0.128 0.000 0.837 1124 D CB -1.040 39.859 40.800 0.166 0.000 0.984 1124 D HN 0.019 nan 8.370 nan 0.000 0.505 1125 Y N 1.176 121.378 120.300 -0.164 0.000 2.053 1125 Y HA -0.197 4.356 4.550 0.004 0.000 0.277 1125 Y C 1.400 177.178 175.900 -0.202 0.000 1.159 1125 Y CA 1.792 59.604 58.100 -0.480 0.000 1.125 1125 Y CB -0.343 37.607 38.460 -0.851 0.000 0.969 1125 Y HN -0.126 nan 8.280 nan 0.000 0.492 1126 F N 0.626 120.565 119.950 -0.018 0.000 2.451 1126 F HA -0.133 4.396 4.527 0.003 0.000 0.299 1126 F C 2.072 177.833 175.800 -0.066 0.000 1.101 1126 F CA 0.918 58.885 58.000 -0.054 0.000 1.436 1126 F CB -0.778 38.244 39.000 0.037 0.000 1.074 1126 F HN 0.183 nan 8.300 nan 0.000 0.553 1127 D N 0.074 120.550 120.400 0.126 0.000 2.123 1127 D HA -0.093 4.549 4.640 0.004 0.000 0.200 1127 D C 2.534 178.857 176.300 0.039 0.000 0.976 1127 D CA 1.188 55.234 54.000 0.078 0.000 0.831 1127 D CB -0.152 40.694 40.800 0.076 0.000 0.974 1127 D HN 0.255 nan 8.370 nan 0.000 0.469 1128 I N 0.487 121.063 120.570 0.010 0.000 2.339 1128 I HA -0.099 4.074 4.170 0.004 0.000 0.245 1128 I C 0.655 176.734 176.117 -0.064 0.000 1.096 1128 I CA 0.454 61.759 61.300 0.009 0.000 1.408 1128 I CB 0.386 38.451 38.000 0.109 0.000 1.092 1128 I HN -0.252 nan 8.210 nan 0.000 0.423 1129 V N 3.328 123.099 119.914 -0.237 0.000 2.304 1129 V HA 0.106 4.228 4.120 0.004 0.000 0.262 1129 V C 0.947 177.000 176.094 -0.068 0.000 1.061 1129 V CA -0.325 61.825 62.300 -0.250 0.000 0.872 1129 V CB 0.732 32.156 31.823 -0.665 0.000 1.077 1129 V HN 0.210 nan 8.190 nan 0.000 0.480 1130 K N 2.913 123.303 120.400 -0.018 0.000 2.155 1130 K HA 0.023 4.346 4.320 0.004 0.000 0.203 1130 K C 0.362 176.960 176.600 -0.004 0.000 1.052 1130 K CA 0.884 57.171 56.287 0.001 0.000 0.948 1130 K CB -0.008 32.496 32.500 0.007 0.000 0.728 1130 K HN 0.609 nan 8.250 nan 0.000 0.448 1131 N N 1.274 119.980 118.700 0.010 0.000 2.746 1131 N HA 0.198 4.940 4.740 0.004 0.000 0.250 1131 N C -2.868 172.667 175.510 0.043 0.000 1.146 1131 N CA -1.275 51.783 53.050 0.014 0.000 0.828 1131 N CB 1.663 40.160 38.487 0.018 0.000 1.158 1131 N HN -0.114 nan 8.380 nan 0.000 0.519 1132 P HA 0.159 nan 4.420 nan 0.000 0.271 1132 P C -0.782 176.566 177.300 0.080 0.000 1.216 1132 P CA -0.255 62.935 63.100 0.151 0.000 0.776 1132 P CB 0.708 32.581 31.700 0.289 0.000 0.881 1133 M N 2.900 122.541 119.600 0.069 0.000 2.421 1133 M HA 0.428 4.910 4.480 0.004 0.000 0.287 1133 M C -1.913 174.397 176.300 0.015 0.000 1.183 1133 M CA -0.502 54.809 55.300 0.018 0.000 0.916 1133 M CB 1.947 34.529 32.600 -0.029 0.000 1.701 1133 M HN 0.442 nan 8.290 nan 0.000 0.470 1134 D N 3.105 123.505 120.400 -0.000 0.000 2.626 1134 D HA 0.310 4.953 4.640 0.004 0.000 0.278 1134 D C -0.016 176.268 176.300 -0.028 0.000 1.211 1134 D CA -0.549 53.452 54.000 0.003 0.000 0.903 1134 D CB 0.688 41.494 40.800 0.010 0.000 1.408 1134 D HN 0.672 nan 8.370 nan 0.000 0.454 1135 L N 0.448 121.637 121.223 -0.056 0.000 2.083 1135 L HA -0.175 4.167 4.340 0.004 0.000 0.209 1135 L C 2.645 179.580 176.870 0.108 0.000 1.083 1135 L CA 1.900 56.686 54.840 -0.090 0.000 0.752 1135 L CB -0.604 41.184 42.059 -0.451 0.000 0.899 1135 L HN 0.537 nan 8.230 nan 0.000 0.433 1136 S N -1.493 114.283 115.700 0.127 0.000 2.383 1136 S HA -0.173 4.299 4.470 0.004 0.000 0.227 1136 S C 1.943 176.604 174.600 0.101 0.000 1.026 1136 S CA 1.608 59.904 58.200 0.161 0.000 0.981 1136 S CB -0.755 62.513 63.200 0.114 0.000 0.818 1136 S HN 0.349 nan 8.310 nan 0.000 0.472 1137 T N 2.693 117.286 114.554 0.065 0.000 2.777 1137 T HA 0.152 4.504 4.350 0.004 0.000 0.266 1137 T C 1.746 176.485 174.700 0.065 0.000 1.040 1137 T CA 1.411 63.536 62.100 0.043 0.000 1.141 1137 T CB -0.470 68.413 68.868 0.025 0.000 0.868 1137 T HN 0.390 nan 8.240 nan 0.000 0.444 1138 I N 0.845 121.475 120.570 0.100 0.000 2.179 1138 I HA -0.176 3.997 4.170 0.004 0.000 0.242 1138 I C 2.685 178.942 176.117 0.234 0.000 1.088 1138 I CA 1.301 62.718 61.300 0.196 0.000 1.357 1138 I CB -0.315 37.756 38.000 0.117 0.000 1.051 1138 I HN 0.150 nan 8.210 nan 0.000 0.409 1139 K N 1.018 121.538 120.400 0.200 0.000 2.032 1139 K HA -0.251 4.072 4.320 0.004 0.000 0.209 1139 K C 2.394 179.041 176.600 0.080 0.000 1.048 1139 K CA 1.588 57.976 56.287 0.168 0.000 0.927 1139 K CB -0.120 32.486 32.500 0.177 0.000 0.712 1139 K HN 0.163 nan 8.250 nan 0.000 0.441 1140 R N 0.948 121.478 120.500 0.049 0.000 2.073 1140 R HA -0.142 4.201 4.340 0.004 0.000 0.234 1140 R C 2.167 178.432 176.300 -0.058 0.000 1.134 1140 R CA 1.839 57.937 56.100 -0.004 0.000 0.952 1140 R CB -0.014 30.281 30.300 -0.009 0.000 0.850 1140 R HN 0.130 nan 8.270 nan 0.000 0.433 1141 K N 0.226 120.567 120.400 -0.098 0.000 2.032 1141 K HA -0.196 4.127 4.320 0.004 0.000 0.209 1141 K C 2.100 178.489 176.600 -0.351 0.000 1.048 1141 K CA 1.463 57.567 56.287 -0.305 0.000 0.927 1141 K CB -0.308 31.892 32.500 -0.501 0.000 0.712 1141 K HN 0.088 nan 8.250 nan 0.000 0.441 1142 L N 1.881 123.034 121.223 -0.118 0.000 2.012 1142 L HA -0.208 4.135 4.340 0.004 0.000 0.210 1142 L C 1.513 178.363 176.870 -0.033 0.000 1.073 1142 L CA 1.937 56.793 54.840 0.027 0.000 0.748 1142 L CB -0.425 41.743 42.059 0.182 0.000 0.891 1142 L HN 0.146 nan 8.230 nan 0.000 0.431 1143 D N -1.273 119.110 120.400 -0.028 0.000 2.219 1143 D HA -0.100 4.543 4.640 0.004 0.000 0.205 1143 D C 1.690 177.960 176.300 -0.050 0.000 0.970 1143 D CA 1.594 55.575 54.000 -0.032 0.000 0.851 1143 D CB -0.108 40.678 40.800 -0.023 0.000 0.943 1143 D HN 0.528 nan 8.370 nan 0.000 0.488 1144 T N -3.408 111.100 114.554 -0.076 0.000 3.186 1144 T HA 0.429 4.781 4.350 0.004 0.000 0.257 1144 T C 1.415 176.058 174.700 -0.095 0.000 1.029 1144 T CA 0.264 62.318 62.100 -0.077 0.000 0.916 1144 T CB 0.493 69.315 68.868 -0.076 0.000 1.041 1144 T HN 0.143 nan 8.240 nan 0.000 0.562 1145 G N 1.921 110.660 108.800 -0.102 0.000 2.143 1145 G HA2 -0.283 3.680 3.960 0.004 0.000 0.249 1145 G HA3 -0.283 3.680 3.960 0.004 0.000 0.249 1145 G C 0.648 175.468 174.900 -0.134 0.000 0.981 1145 G CA 0.251 45.297 45.100 -0.089 0.000 0.665 1145 G HN 0.582 nan 8.290 nan 0.000 0.528 1146 Q N -0.944 118.699 119.800 -0.261 0.000 2.415 1146 Q HA 0.147 4.489 4.340 0.004 0.000 0.206 1146 Q C -0.343 175.420 176.000 -0.395 0.000 0.946 1146 Q CA 0.441 56.044 55.803 -0.334 0.000 0.951 1146 Q CB 0.335 28.827 28.738 -0.409 0.000 1.026 1146 Q HN 0.646 nan 8.270 nan 0.000 0.510 1147 Y N 0.300 120.546 120.300 -0.088 0.000 2.491 1147 Y HA 0.087 4.639 4.550 0.004 0.000 0.334 1147 Y C 1.290 177.102 175.900 -0.147 0.000 0.969 1147 Y CA -0.702 57.310 58.100 -0.147 0.000 1.241 1147 Y CB 0.914 39.291 38.460 -0.137 0.000 1.105 1147 Y HN -0.129 nan 8.280 nan 0.000 0.503 1148 Q N 1.090 120.886 119.800 -0.008 0.000 2.112 1148 Q HA -0.116 4.226 4.340 0.004 0.000 0.206 1148 Q C 0.211 176.220 176.000 0.016 0.000 0.987 1148 Q CA 1.678 57.492 55.803 0.019 0.000 0.858 1148 Q CB -0.030 28.734 28.738 0.044 0.000 0.905 1148 Q HN 0.769 nan 8.270 nan 0.000 0.420 1149 E N -1.921 118.180 120.200 -0.165 0.000 2.429 1149 E HA 0.205 4.558 4.350 0.004 0.000 0.276 1149 E C -2.225 174.101 176.600 -0.457 0.000 0.953 1149 E CA -2.003 54.252 56.400 -0.242 0.000 0.787 1149 E CB 2.102 31.903 29.700 0.168 0.000 1.307 1149 E HN -0.011 nan 8.360 nan 0.000 0.458 1150 P HA -0.146 nan 4.420 nan 0.000 0.220 1150 P C 1.257 178.517 177.300 -0.067 0.000 1.148 1150 P CA 1.189 64.119 63.100 -0.283 0.000 0.803 1150 P CB -0.072 31.447 31.700 -0.302 0.000 0.782 1151 W N 1.033 122.314 121.300 -0.032 0.000 2.425 1151 W HA -0.046 4.617 4.660 0.004 0.000 0.277 1151 W C 1.330 177.842 176.519 -0.011 0.000 1.231 1151 W CA 0.456 57.806 57.345 0.008 0.000 1.248 1151 W CB -1.647 27.827 29.460 0.023 0.000 1.117 1151 W HN 0.069 nan 8.180 nan 0.000 0.568 1152 Q N 0.036 119.280 119.800 -0.926 0.000 2.224 1152 Q HA -0.222 4.120 4.340 0.004 0.000 0.203 1152 Q C 2.132 177.811 176.000 -0.534 0.000 0.970 1152 Q CA 1.971 57.308 55.803 -0.776 0.000 0.865 1152 Q CB -0.615 27.647 28.738 -0.793 0.000 0.922 1152 Q HN 0.407 nan 8.270 nan 0.000 0.445 1153 Y N 0.577 120.377 120.300 -0.834 0.000 2.184 1153 Y HA -0.166 4.387 4.550 0.005 0.000 0.290 1153 Y C 1.995 177.637 175.900 -0.431 0.000 1.129 1153 Y CA 0.999 58.459 58.100 -1.065 0.000 1.144 1153 Y CB -0.317 37.644 38.460 -0.831 0.000 0.995 1153 Y HN -0.184 nan 8.280 nan 0.000 0.513 1154 V N 1.103 120.854 119.914 -0.271 0.000 2.332 1154 V HA -0.329 3.794 4.120 0.004 0.000 0.248 1154 V C 2.094 178.161 176.094 -0.044 0.000 1.055 1154 V CA 2.204 64.469 62.300 -0.058 0.000 1.038 1154 V CB -0.807 31.171 31.823 0.259 0.000 0.651 1154 V HN 0.393 nan 8.190 nan 0.000 0.450 1155 D N 0.163 120.553 120.400 -0.017 0.000 2.133 1155 D HA -0.197 4.445 4.640 0.004 0.000 0.192 1155 D C 1.938 178.197 176.300 -0.069 0.000 1.001 1155 D CA 1.738 55.757 54.000 0.032 0.000 0.844 1155 D CB -0.372 40.484 40.800 0.093 0.000 0.944 1155 D HN 0.428 nan 8.370 nan 0.000 0.447 1156 D N -0.324 119.955 120.400 -0.201 0.000 2.149 1156 D HA -0.069 4.573 4.640 0.004 0.000 0.201 1156 D C 2.315 178.355 176.300 -0.432 0.000 0.972 1156 D CA 0.248 54.114 54.000 -0.224 0.000 0.835 1156 D CB -0.153 40.574 40.800 -0.121 0.000 0.966 1156 D HN 0.048 nan 8.370 nan 0.000 0.476 1157 V N -0.157 119.319 119.914 -0.731 0.000 2.287 1157 V HA -0.230 3.892 4.120 0.004 0.000 0.248 1157 V C 2.042 177.292 176.094 -1.408 0.000 1.053 1157 V CA 1.431 62.984 62.300 -1.244 0.000 1.027 1157 V CB -0.622 30.112 31.823 -1.816 0.000 0.646 1157 V HN 0.279 nan 8.190 nan 0.000 0.447 1158 W N -0.724 120.097 121.300 -0.799 0.000 2.467 1158 W HA 0.007 4.669 4.660 0.004 0.000 0.275 1158 W C 2.159 178.547 176.519 -0.219 0.000 1.239 1158 W CA 0.781 57.878 57.345 -0.413 0.000 1.266 1158 W CB -0.544 28.855 29.460 -0.101 0.000 1.112 1158 W HN 0.162 nan 8.180 nan 0.000 0.576 1159 L N 0.746 121.943 121.223 -0.044 0.000 1.989 1159 L HA -0.245 4.097 4.340 0.004 0.000 0.211 1159 L C 2.420 179.247 176.870 -0.071 0.000 1.071 1159 L CA 2.252 57.081 54.840 -0.018 0.000 0.749 1159 L CB -1.218 40.825 42.059 -0.027 0.000 0.890 1159 L HN 0.125 nan 8.230 nan 0.000 0.431 1160 M N -1.717 117.753 119.600 -0.217 0.000 2.082 1160 M HA -0.287 4.195 4.480 0.004 0.000 0.258 1160 M C 2.157 178.374 176.300 -0.138 0.000 1.069 1160 M CA 2.110 57.300 55.300 -0.184 0.000 1.102 1160 M CB -0.234 32.171 32.600 -0.326 0.000 1.336 1160 M HN 0.270 nan 8.290 nan 0.000 0.404 1161 F N 0.996 120.679 119.950 -0.445 0.000 2.102 1161 F HA -0.178 4.351 4.527 0.004 0.000 0.298 1161 F C 2.340 177.833 175.800 -0.512 0.000 1.105 1161 F CA 1.179 58.698 58.000 -0.802 0.000 1.239 1161 F CB -1.771 36.484 39.000 -1.243 0.000 0.991 1161 F HN 0.300 nan 8.300 nan 0.000 0.474 1162 N N 0.503 119.303 118.700 0.166 0.000 2.188 1162 N HA -0.144 4.598 4.740 0.004 0.000 0.184 1162 N C 1.506 177.166 175.510 0.250 0.000 1.018 1162 N CA 0.921 54.202 53.050 0.386 0.000 0.858 1162 N CB -0.653 38.061 38.487 0.378 0.000 0.989 1162 N HN 0.247 nan 8.380 nan 0.000 0.426 1163 N N 1.382 120.169 118.700 0.146 0.000 2.104 1163 N HA -0.095 4.648 4.740 0.004 0.000 0.190 1163 N C 1.668 177.283 175.510 0.174 0.000 1.024 1163 N CA 1.326 54.454 53.050 0.129 0.000 0.853 1163 N CB -0.461 38.085 38.487 0.099 0.000 1.008 1163 N HN 0.250 nan 8.380 nan 0.000 0.424 1164 A N 0.533 123.436 122.820 0.137 0.000 1.898 1164 A HA -0.099 4.223 4.320 0.004 0.000 0.216 1164 A C 1.926 179.601 177.584 0.151 0.000 1.181 1164 A CA 0.858 52.981 52.037 0.143 0.000 0.620 1164 A CB -0.841 18.261 19.000 0.171 0.000 0.819 1164 A HN 0.337 nan 8.150 nan 0.000 0.442 1165 W N -0.545 120.763 121.300 0.014 0.000 2.374 1165 W HA -0.096 4.566 4.660 0.003 0.000 0.288 1165 W C 1.953 178.555 176.519 0.138 0.000 1.218 1165 W CA 1.121 58.384 57.345 -0.137 0.000 1.245 1165 W CB -1.018 28.314 29.460 -0.214 0.000 1.126 1165 W HN 0.403 nan 8.180 nan 0.000 0.545 1166 L N -0.409 121.029 121.223 0.359 0.000 1.988 1166 L HA -0.190 4.153 4.340 0.004 0.000 0.207 1166 L C 2.390 179.407 176.870 0.245 0.000 1.071 1166 L CA 1.956 56.958 54.840 0.269 0.000 0.744 1166 L CB -1.723 40.458 42.059 0.203 0.000 0.893 1166 L HN -0.013 nan 8.230 nan 0.000 0.433 1167 Y N 0.496 120.875 120.300 0.130 0.000 2.220 1167 Y HA 0.010 4.562 4.550 0.003 0.000 0.291 1167 Y C 1.079 177.065 175.900 0.145 0.000 1.129 1167 Y CA 0.694 58.853 58.100 0.099 0.000 1.161 1167 Y CB -0.063 38.452 38.460 0.091 0.000 0.997 1167 Y HN 0.282 nan 8.280 nan 0.000 0.522 1168 N N 1.483 120.296 118.700 0.188 0.000 2.509 1168 N HA 0.160 4.902 4.740 0.004 0.000 0.287 1168 N C -0.615 174.999 175.510 0.174 0.000 1.121 1168 N CA -0.422 52.706 53.050 0.131 0.000 0.977 1168 N CB 0.806 39.446 38.487 0.255 0.000 1.167 1168 N HN 0.198 nan 8.380 nan 0.000 0.476 1169 R N 0.955 121.468 120.500 0.021 0.000 2.643 1169 R HA -0.026 4.317 4.340 0.004 0.000 0.270 1169 R C 1.436 177.614 176.300 -0.204 0.000 1.061 1169 R CA 0.015 56.078 56.100 -0.063 0.000 1.107 1169 R CB 0.878 31.120 30.300 -0.097 0.000 0.999 1169 R HN 0.607 nan 8.270 nan 0.000 0.460 1170 K N 0.836 120.933 120.400 -0.504 0.000 2.209 1170 K HA -0.124 4.198 4.320 0.004 0.000 0.204 1170 K C 1.227 177.498 176.600 -0.549 0.000 1.048 1170 K CA 1.836 57.467 56.287 -1.094 0.000 0.940 1170 K CB 0.131 32.183 32.500 -0.747 0.000 0.729 1170 K HN 0.712 nan 8.250 nan 0.000 0.451 1171 T N -1.372 113.017 114.554 -0.274 0.000 3.129 1171 T HA 0.031 4.383 4.350 0.004 0.000 0.251 1171 T C 0.774 175.418 174.700 -0.094 0.000 1.117 1171 T CA 0.000 62.011 62.100 -0.149 0.000 1.034 1171 T CB -0.083 68.720 68.868 -0.108 0.000 0.968 1171 T HN 0.167 nan 8.240 nan 0.000 0.526 1172 S N 0.713 116.368 115.700 -0.075 0.000 2.632 1172 S HA 0.384 4.856 4.470 0.004 0.000 0.271 1172 S C 1.298 175.869 174.600 -0.050 0.000 1.260 1172 S CA -0.958 57.217 58.200 -0.042 0.000 1.010 1172 S CB 1.987 65.183 63.200 -0.008 0.000 0.965 1172 S HN 0.431 nan 8.310 nan 0.000 0.534 1173 R N 0.769 121.174 120.500 -0.158 0.000 2.112 1173 R HA -0.125 4.218 4.340 0.004 0.000 0.242 1173 R C 1.602 177.598 176.300 -0.507 0.000 1.137 1173 R CA 2.262 58.120 56.100 -0.403 0.000 0.944 1173 R CB -1.065 28.945 30.300 -0.483 0.000 0.857 1173 R HN 0.608 nan 8.270 nan 0.000 0.435 1174 V N 0.227 119.986 119.914 -0.258 0.000 2.427 1174 V HA -0.219 3.904 4.120 0.004 0.000 0.248 1174 V C 2.084 178.289 176.094 0.185 0.000 1.051 1174 V CA 1.833 64.100 62.300 -0.055 0.000 1.048 1174 V CB -0.806 30.994 31.823 -0.038 0.000 0.666 1174 V HN 0.411 nan 8.190 nan 0.000 0.456 1175 Y N 1.270 121.619 120.300 0.082 0.000 2.128 1175 Y HA -0.336 4.216 4.550 0.004 0.000 0.284 1175 Y C 2.554 178.596 175.900 0.236 0.000 1.154 1175 Y CA 2.167 60.389 58.100 0.204 0.000 1.149 1175 Y CB 0.027 38.604 38.460 0.194 0.000 0.976 1175 Y HN 0.127 nan 8.280 nan 0.000 0.505 1176 K N -0.664 119.983 120.400 0.411 0.000 2.103 1176 K HA -0.099 4.224 4.320 0.004 0.000 0.204 1176 K C 1.712 178.517 176.600 0.340 0.000 1.052 1176 K CA 1.164 57.657 56.287 0.343 0.000 0.945 1176 K CB -0.450 32.178 32.500 0.213 0.000 0.722 1176 K HN 0.204 nan 8.250 nan 0.000 0.443 1177 F N 0.762 120.791 119.950 0.132 0.000 2.120 1177 F HA -0.301 4.229 4.527 0.005 0.000 0.300 1177 F C 2.587 178.335 175.800 -0.086 0.000 1.095 1177 F CA 0.394 58.444 58.000 0.084 0.000 1.249 1177 F CB -1.323 37.803 39.000 0.211 0.000 0.995 1177 F HN 0.138 nan 8.300 nan 0.000 0.480 1178 C N -0.401 118.953 119.300 0.090 0.000 2.413 1178 C HA -0.178 4.285 4.460 0.004 0.000 0.276 1178 C C 3.083 177.748 174.990 -0.543 0.000 1.236 1178 C CA 1.765 60.496 59.018 -0.478 0.000 1.735 1178 C CB -1.247 26.064 27.740 -0.714 0.000 2.031 1178 C HN 0.425 nan 8.230 nan 0.000 0.474 1179 S N 0.375 116.068 115.700 -0.013 0.000 2.382 1179 S HA -0.176 4.297 4.470 0.004 0.000 0.228 1179 S C 1.827 176.402 174.600 -0.041 0.000 1.027 1179 S CA 1.803 60.105 58.200 0.169 0.000 0.991 1179 S CB -0.396 62.985 63.200 0.302 0.000 0.823 1179 S HN 0.669 nan 8.310 nan 0.000 0.469 1180 K N 1.986 122.354 120.400 -0.053 0.000 2.026 1180 K HA 0.036 4.358 4.320 0.004 0.000 0.208 1180 K C 1.799 178.269 176.600 -0.217 0.000 1.048 1180 K CA 1.359 57.594 56.287 -0.086 0.000 0.929 1180 K CB -0.764 31.716 32.500 -0.033 0.000 0.713 1180 K HN 0.332 nan 8.250 nan 0.000 0.439 1181 L N -0.060 120.920 121.223 -0.405 0.000 2.046 1181 L HA -0.119 4.224 4.340 0.004 0.000 0.208 1181 L C 2.485 178.965 176.870 -0.652 0.000 1.077 1181 L CA 1.285 55.822 54.840 -0.505 0.000 0.747 1181 L CB -0.749 40.899 42.059 -0.686 0.000 0.896 1181 L HN 0.278 nan 8.230 nan 0.000 0.432 1182 A N -0.006 122.133 122.820 -1.136 0.000 1.902 1182 A HA -0.223 4.100 4.320 0.004 0.000 0.217 1182 A C 2.163 179.664 177.584 -0.139 0.000 1.181 1182 A CA 1.644 53.118 52.037 -0.938 0.000 0.623 1182 A CB -0.417 18.122 19.000 -0.769 0.000 0.818 1182 A HN 0.448 nan 8.150 nan 0.000 0.443 1183 E N -0.434 119.714 120.200 -0.086 0.000 2.058 1183 E HA -0.145 4.207 4.350 0.004 0.000 0.194 1183 E C 2.027 178.653 176.600 0.043 0.000 0.997 1183 E CA 1.431 57.846 56.400 0.025 0.000 0.801 1183 E CB -0.311 29.396 29.700 0.011 0.000 0.746 1183 E HN 0.396 nan 8.360 nan 0.000 0.450 1184 V N 0.988 120.908 119.914 0.009 0.000 2.295 1184 V HA -0.257 3.866 4.120 0.004 0.000 0.246 1184 V C 1.997 178.160 176.094 0.116 0.000 1.049 1184 V CA 1.800 64.125 62.300 0.042 0.000 1.024 1184 V CB -0.523 31.308 31.823 0.014 0.000 0.648 1184 V HN 0.255 nan 8.190 nan 0.000 0.447 1185 F N 0.723 120.682 119.950 0.015 0.000 2.095 1185 F HA -0.230 4.300 4.527 0.005 0.000 0.298 1185 F C 2.643 178.542 175.800 0.165 0.000 1.104 1185 F CA 2.261 60.325 58.000 0.106 0.000 1.232 1185 F CB -0.080 39.024 39.000 0.174 0.000 0.987 1185 F HN 0.148 nan 8.300 nan 0.000 0.475 1186 E N 0.070 120.396 120.200 0.211 0.000 2.085 1186 E HA -0.333 4.019 4.350 0.004 0.000 0.194 1186 E C 2.341 178.950 176.600 0.015 0.000 0.994 1186 E CA 1.833 58.321 56.400 0.147 0.000 0.801 1186 E CB -0.238 29.597 29.700 0.225 0.000 0.743 1186 E HN 0.636 nan 8.360 nan 0.000 0.453 1187 Q N 1.001 120.813 119.800 0.020 0.000 2.084 1187 Q HA -0.176 4.167 4.340 0.004 0.000 0.202 1187 Q C 1.843 177.819 176.000 -0.039 0.000 0.978 1187 Q CA 1.585 57.388 55.803 -0.001 0.000 0.844 1187 Q CB -0.521 28.225 28.738 0.014 0.000 0.898 1187 Q HN 0.281 nan 8.270 nan 0.000 0.426 1188 E N -0.447 119.707 120.200 -0.076 0.000 2.112 1188 E HA -0.025 4.328 4.350 0.004 0.000 0.190 1188 E C 1.973 178.473 176.600 -0.166 0.000 0.979 1188 E CA 0.974 57.315 56.400 -0.097 0.000 0.814 1188 E CB -0.004 29.655 29.700 -0.068 0.000 0.762 1188 E HN 0.571 nan 8.360 nan 0.000 0.460 1189 I N 1.772 122.145 120.570 -0.329 0.000 2.480 1189 I HA -0.150 4.023 4.170 0.004 0.000 0.251 1189 I C 1.393 177.427 176.117 -0.138 0.000 1.124 1189 I CA 1.026 62.122 61.300 -0.340 0.000 1.444 1189 I CB -0.205 37.347 38.000 -0.748 0.000 1.098 1189 I HN -0.134 nan 8.210 nan 0.000 0.428 1190 D N 1.095 121.437 120.400 -0.096 0.000 2.160 1190 D HA -0.194 4.449 4.640 0.004 0.000 0.189 1190 D C -0.853 175.437 176.300 -0.016 0.000 1.003 1190 D CA 2.345 56.326 54.000 -0.031 0.000 0.846 1190 D CB -1.218 39.574 40.800 -0.013 0.000 0.949 1190 D HN 0.307 nan 8.370 nan 0.000 0.446 1191 P HA 0.043 nan 4.420 nan 0.000 0.240 1191 P C 1.307 178.605 177.300 -0.004 0.000 1.190 1191 P CA 0.386 63.482 63.100 -0.006 0.000 0.781 1191 P CB 0.344 32.039 31.700 -0.007 0.000 0.931 1192 V N -0.049 119.855 119.914 -0.018 0.000 2.323 1192 V HA -0.176 3.946 4.120 0.004 0.000 0.244 1192 V C 2.503 178.606 176.094 0.015 0.000 1.041 1192 V CA 1.591 63.885 62.300 -0.010 0.000 1.025 1192 V CB -1.017 30.787 31.823 -0.033 0.000 0.656 1192 V HN 0.037 nan 8.190 nan 0.000 0.451 1193 M N 0.032 119.642 119.600 0.016 0.000 2.279 1193 M HA -0.173 4.309 4.480 0.004 0.000 0.264 1193 M C 2.526 178.861 176.300 0.058 0.000 1.062 1193 M CA 2.151 57.480 55.300 0.049 0.000 1.099 1193 M CB -1.530 31.099 32.600 0.049 0.000 1.394 1193 M HN 0.631 nan 8.290 nan 0.000 0.426 1194 Q N 0.316 120.139 119.800 0.038 0.000 2.020 1194 Q HA -0.127 4.215 4.340 0.004 0.000 0.202 1194 Q C 2.388 178.416 176.000 0.047 0.000 0.982 1194 Q CA 2.692 58.517 55.803 0.037 0.000 0.838 1194 Q CB -1.515 27.237 28.738 0.023 0.000 0.899 1194 Q HN 0.719 nan 8.270 nan 0.000 0.423 1195 S N 0.152 115.880 115.700 0.046 0.000 2.355 1195 S HA 0.246 4.719 4.470 0.004 0.000 0.222 1195 S C 1.427 176.079 174.600 0.088 0.000 1.031 1195 S CA 1.046 59.278 58.200 0.054 0.000 0.993 1195 S CB -0.342 62.884 63.200 0.043 0.000 0.859 1195 S HN 0.550 nan 8.310 nan 0.000 0.453 1196 L N 0.000 121.298 121.223 0.125 0.000 2.949 1196 L HA 0.000 4.343 4.340 0.004 0.000 0.249 1196 L CA 0.000 54.986 54.840 0.244 0.000 0.813 1196 L CB 0.000 42.214 42.059 0.258 0.000 0.961 1196 L HN 0.000 nan 8.230 nan 0.000 0.502