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 3p1e_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 0.000 175.815 175.800 0.024 0.000 0.967 1085 F CA 0.000 58.014 58.000 0.023 0.000 1.383 1085 F CB 0.000 39.020 39.000 0.032 0.000 1.145 1086 K N 3.704 124.209 120.400 0.176 0.000 2.412 1086 K HA 0.418 4.741 4.320 0.004 0.000 0.281 1086 K C -1.975 174.700 176.600 0.125 0.000 1.027 1086 K CA -1.036 55.320 56.287 0.116 0.000 0.989 1086 K CB -0.434 32.107 32.500 0.069 0.000 0.935 1086 K HN 0.334 nan 8.250 nan 0.000 0.475 1087 P HA -0.176 nan 4.420 nan 0.000 0.220 1087 P C 1.367 178.700 177.300 0.055 0.000 1.148 1087 P CA 1.721 64.866 63.100 0.075 0.000 0.803 1087 P CB 0.178 31.909 31.700 0.053 0.000 0.782 1088 E N 0.480 120.708 120.200 0.047 0.000 2.106 1088 E HA -0.181 4.171 4.350 0.004 0.000 0.192 1088 E C 2.100 178.722 176.600 0.037 0.000 0.984 1088 E CA 1.850 58.269 56.400 0.033 0.000 0.806 1088 E CB -1.716 27.999 29.700 0.026 0.000 0.750 1088 E HN 0.482 nan 8.360 nan 0.000 0.458 1089 E N -0.057 120.179 120.200 0.060 0.000 2.152 1089 E HA 0.253 4.605 4.350 0.004 0.000 0.192 1089 E C 2.523 179.166 176.600 0.070 0.000 0.983 1089 E CA 1.702 58.147 56.400 0.074 0.000 0.818 1089 E CB -1.328 28.440 29.700 0.113 0.000 0.758 1089 E HN 1.060 nan 8.360 nan 0.000 0.467 1090 L N 0.688 121.950 121.223 0.065 0.000 1.976 1090 L HA 0.123 4.465 4.340 0.004 0.000 0.209 1090 L C 3.116 179.958 176.870 -0.048 0.000 1.071 1090 L CA 3.802 58.639 54.840 -0.004 0.000 0.746 1090 L CB -2.129 39.937 42.059 0.012 0.000 0.890 1090 L HN 0.726 nan 8.230 nan 0.000 0.432 1091 R N -0.687 119.803 120.500 -0.016 0.000 2.080 1091 R HA -0.142 4.200 4.340 0.004 0.000 0.236 1091 R C 2.553 178.828 176.300 -0.040 0.000 1.137 1091 R CA 3.660 59.741 56.100 -0.031 0.000 0.943 1091 R CB -1.860 28.439 30.300 -0.002 0.000 0.846 1091 R HN 1.193 nan 8.270 nan 0.000 0.431 1092 Q N -0.237 119.553 119.800 -0.016 0.000 2.077 1092 Q HA 0.082 4.424 4.340 0.004 0.000 0.206 1092 Q C 2.745 178.731 176.000 -0.023 0.000 0.989 1092 Q CA 2.952 58.748 55.803 -0.012 0.000 0.853 1092 Q CB -1.078 27.662 28.738 0.003 0.000 0.907 1092 Q HN 1.071 nan 8.270 nan 0.000 0.418 1093 A N -0.246 122.558 122.820 -0.027 0.000 1.897 1093 A HA 0.173 4.495 4.320 0.004 0.000 0.215 1093 A C 2.344 179.880 177.584 -0.080 0.000 1.181 1093 A CA 1.467 53.483 52.037 -0.034 0.000 0.620 1093 A CB -0.083 18.910 19.000 -0.011 0.000 0.821 1093 A HN 0.565 nan 8.150 nan 0.000 0.443 1094 L N -2.071 119.057 121.223 -0.159 0.000 2.298 1094 L HA 0.037 4.379 4.340 0.004 0.000 0.209 1094 L C 2.556 179.289 176.870 -0.228 0.000 1.084 1094 L CA 0.724 55.378 54.840 -0.310 0.000 0.816 1094 L CB -0.334 41.305 42.059 -0.699 0.000 0.967 1094 L HN 0.374 nan 8.230 nan 0.000 0.460 1095 M N 1.084 120.604 119.600 -0.133 0.000 2.106 1095 M HA -0.118 4.364 4.480 0.004 0.000 0.259 1095 M C -0.767 175.548 176.300 0.024 0.000 1.068 1095 M CA 2.223 57.501 55.300 -0.037 0.000 1.100 1095 M CB -1.154 31.433 32.600 -0.021 0.000 1.351 1095 M HN -0.083 nan 8.290 nan 0.000 0.404 1096 P HA -0.151 nan 4.420 nan 0.000 0.216 1096 P C 1.498 178.843 177.300 0.076 0.000 1.153 1096 P CA 2.434 65.554 63.100 0.034 0.000 0.858 1096 P CB -0.727 30.980 31.700 0.012 0.000 0.789 1097 T N -3.283 111.328 114.554 0.094 0.000 2.915 1097 T HA -0.101 4.251 4.350 0.004 0.000 0.269 1097 T C 1.732 176.622 174.700 0.317 0.000 1.071 1097 T CA 0.722 62.928 62.100 0.177 0.000 1.132 1097 T CB -1.046 67.928 68.868 0.178 0.000 0.878 1097 T HN -0.083 nan 8.240 nan 0.000 0.479 1098 L N 1.185 122.599 121.223 0.319 0.000 2.095 1098 L HA 0.200 4.542 4.340 0.004 0.000 0.204 1098 L C 2.568 179.639 176.870 0.335 0.000 1.080 1098 L CA 1.616 56.668 54.840 0.353 0.000 0.759 1098 L CB -0.691 41.586 42.059 0.363 0.000 0.914 1098 L HN 0.260 nan 8.230 nan 0.000 0.439 1099 E N -0.443 119.898 120.200 0.235 0.000 2.097 1099 E HA -0.279 4.073 4.350 0.004 0.000 0.196 1099 E C 2.165 178.875 176.600 0.184 0.000 1.000 1099 E CA 1.255 57.764 56.400 0.182 0.000 0.804 1099 E CB -0.315 29.431 29.700 0.077 0.000 0.740 1099 E HN 0.633 nan 8.360 nan 0.000 0.454 1100 A N 1.044 123.955 122.820 0.151 0.000 1.940 1100 A HA -0.188 4.134 4.320 0.004 0.000 0.219 1100 A C 2.167 179.817 177.584 0.109 0.000 1.176 1100 A CA 1.167 53.273 52.037 0.114 0.000 0.631 1100 A CB -0.578 18.485 19.000 0.105 0.000 0.814 1100 A HN 0.143 nan 8.150 nan 0.000 0.446 1101 L N -2.578 118.724 121.223 0.132 0.000 2.027 1101 L HA -0.169 4.173 4.340 0.004 0.000 0.206 1101 L C 2.579 179.452 176.870 0.006 0.000 1.074 1101 L CA 1.430 56.292 54.840 0.037 0.000 0.745 1101 L CB -0.763 41.284 42.059 -0.019 0.000 0.898 1101 L HN 0.429 nan 8.230 nan 0.000 0.433 1102 Y N 0.310 120.621 120.300 0.019 0.000 2.224 1102 Y HA -0.188 4.365 4.550 0.004 0.000 0.289 1102 Y C 2.753 178.651 175.900 -0.003 0.000 1.146 1102 Y CA 1.242 59.348 58.100 0.011 0.000 1.182 1102 Y CB -0.223 38.249 38.460 0.021 0.000 0.983 1102 Y HN 0.029 nan 8.280 nan 0.000 0.524 1103 R N 0.159 120.753 120.500 0.156 0.000 2.237 1103 R HA -0.086 4.257 4.340 0.004 0.000 0.219 1103 R C 0.077 176.393 176.300 0.027 0.000 1.080 1103 R CA 0.434 56.581 56.100 0.079 0.000 0.995 1103 R CB -0.133 30.203 30.300 0.060 0.000 0.875 1103 R HN 0.276 nan 8.270 nan 0.000 0.462 1104 Q N 1.569 121.367 119.800 -0.003 0.000 2.307 1104 Q HA 0.064 4.406 4.340 0.004 0.000 0.261 1104 Q C -0.726 175.216 176.000 -0.096 0.000 1.051 1104 Q CA 0.552 56.318 55.803 -0.062 0.000 0.911 1104 Q CB 0.811 29.489 28.738 -0.100 0.000 1.227 1104 Q HN 0.034 nan 8.270 nan 0.000 0.418 1105 D N 3.903 124.248 120.400 -0.093 0.000 2.696 1105 D HA 0.260 4.902 4.640 0.004 0.000 0.251 1105 D C -1.898 174.330 176.300 -0.120 0.000 1.188 1105 D CA -1.564 52.376 54.000 -0.101 0.000 0.876 1105 D CB 2.009 42.787 40.800 -0.037 0.000 1.334 1105 D HN 0.180 nan 8.370 nan 0.000 0.540 1106 P HA 0.169 nan 4.420 nan 0.000 0.255 1106 P C 0.492 177.432 177.300 -0.600 0.000 1.248 1106 P CA 0.155 63.100 63.100 -0.258 0.000 0.807 1106 P CB 0.853 32.480 31.700 -0.121 0.000 1.150 1107 E N 0.850 120.598 120.200 -0.754 0.000 2.153 1107 E HA -0.140 4.213 4.350 0.004 0.000 0.194 1107 E C 2.100 178.468 176.600 -0.385 0.000 0.988 1107 E CA 1.798 57.546 56.400 -1.086 0.000 0.811 1107 E CB -0.607 28.740 29.700 -0.589 0.000 0.746 1107 E HN 0.388 nan 8.360 nan 0.000 0.466 1108 S N 0.112 115.699 115.700 -0.187 0.000 2.489 1108 S HA 0.010 4.482 4.470 0.004 0.000 0.228 1108 S C 1.862 176.514 174.600 0.086 0.000 0.995 1108 S CA 0.157 58.358 58.200 0.002 0.000 0.934 1108 S CB -0.299 62.839 63.200 -0.104 0.000 0.771 1108 S HN 0.163 nan 8.310 nan 0.000 0.522 1109 L N 1.238 122.459 121.223 -0.002 0.000 2.012 1109 L HA -0.012 4.330 4.340 0.004 0.000 0.210 1109 L C -0.685 176.174 176.870 -0.017 0.000 1.073 1109 L CA 1.283 56.127 54.840 0.007 0.000 0.748 1109 L CB -1.919 40.142 42.059 0.003 0.000 0.891 1109 L HN 0.271 nan 8.230 nan 0.000 0.431 1110 P HA -0.122 nan 4.420 nan 0.000 0.231 1110 P C 0.873 177.859 177.300 -0.523 0.000 1.158 1110 P CA 1.293 64.210 63.100 -0.305 0.000 0.763 1110 P CB 0.003 31.453 31.700 -0.416 0.000 0.805 1111 F N -1.953 117.947 119.950 -0.082 0.000 2.678 1111 F HA 0.259 4.788 4.527 0.004 0.000 0.305 1111 F C 2.010 177.711 175.800 -0.165 0.000 1.090 1111 F CA -0.060 57.862 58.000 -0.131 0.000 1.272 1111 F CB -0.057 38.846 39.000 -0.162 0.000 1.060 1111 F HN -0.247 nan 8.300 nan 0.000 0.576 1112 R N -0.186 120.308 120.500 -0.010 0.000 2.240 1112 R HA 0.099 4.441 4.340 0.004 0.000 0.203 1112 R C 0.230 176.548 176.300 0.030 0.000 1.011 1112 R CA 0.630 56.723 56.100 -0.011 0.000 1.007 1112 R CB 0.135 30.466 30.300 0.052 0.000 0.911 1112 R HN 0.189 nan 8.270 nan 0.000 0.468 1113 Q N 0.266 120.057 119.800 -0.013 0.000 2.375 1113 Q HA 0.381 4.723 4.340 0.004 0.000 0.271 1113 Q C -2.606 173.366 176.000 -0.048 0.000 1.074 1113 Q CA -2.472 53.321 55.803 -0.018 0.000 0.808 1113 Q CB 2.059 30.778 28.738 -0.032 0.000 1.327 1113 Q HN -0.111 nan 8.270 nan 0.000 0.441 1114 P HA 0.023 nan 4.420 nan 0.000 0.268 1114 P C -0.394 176.851 177.300 -0.091 0.000 1.205 1114 P CA -0.195 62.889 63.100 -0.028 0.000 0.771 1114 P CB 0.470 32.179 31.700 0.016 0.000 0.858 1115 V N 3.602 123.416 119.914 -0.167 0.000 2.540 1115 V HA -0.024 4.098 4.120 0.004 0.000 0.297 1115 V C 0.782 176.717 176.094 -0.265 0.000 1.024 1115 V CA 0.762 62.837 62.300 -0.375 0.000 1.105 1115 V CB -0.087 31.223 31.823 -0.855 0.000 0.938 1115 V HN 0.559 nan 8.190 nan 0.000 0.482 1116 D N 7.258 127.505 120.400 -0.254 0.000 2.472 1116 D HA 0.333 4.975 4.640 0.004 0.000 0.234 1116 D C -1.799 174.344 176.300 -0.260 0.000 1.088 1116 D CA -2.107 51.790 54.000 -0.172 0.000 0.882 1116 D CB 2.131 42.879 40.800 -0.086 0.000 1.037 1116 D HN 0.205 nan 8.370 nan 0.000 0.520 1117 P HA -0.135 nan 4.420 nan 0.000 0.220 1117 P C 1.176 178.368 177.300 -0.179 0.000 1.148 1117 P CA 0.865 63.746 63.100 -0.365 0.000 0.803 1117 P CB 0.525 31.922 31.700 -0.504 0.000 0.782 1118 Q N -0.081 119.652 119.800 -0.112 0.000 1.990 1118 Q HA -0.104 4.238 4.340 0.004 0.000 0.200 1118 Q C 2.082 178.048 176.000 -0.056 0.000 0.980 1118 Q CA 1.546 57.316 55.803 -0.054 0.000 0.832 1118 Q CB -1.294 27.434 28.738 -0.017 0.000 0.897 1118 Q HN 0.111 nan 8.270 nan 0.000 0.427 1119 L N -0.146 121.040 121.223 -0.062 0.000 2.051 1119 L HA -0.203 4.139 4.340 0.004 0.000 0.214 1119 L C 1.927 178.755 176.870 -0.070 0.000 1.076 1119 L CA 1.237 56.042 54.840 -0.059 0.000 0.758 1119 L CB -0.326 41.696 42.059 -0.063 0.000 0.890 1119 L HN 0.347 nan 8.230 nan 0.000 0.433 1120 L N -0.638 120.523 121.223 -0.103 0.000 2.612 1120 L HA 0.142 4.484 4.340 0.004 0.000 0.230 1120 L C 1.264 178.088 176.870 -0.076 0.000 1.140 1120 L CA 0.355 55.132 54.840 -0.106 0.000 0.896 1120 L CB -0.574 41.385 42.059 -0.167 0.000 1.065 1120 L HN 0.475 nan 8.230 nan 0.000 0.447 1121 G N 2.412 111.176 108.800 -0.060 0.000 2.273 1121 G HA2 -0.294 3.668 3.960 0.004 0.000 0.280 1121 G HA3 -0.294 3.668 3.960 0.004 0.000 0.280 1121 G C 0.354 175.246 174.900 -0.012 0.000 1.047 1121 G CA 0.635 45.717 45.100 -0.031 0.000 0.869 1121 G HN 0.629 nan 8.290 nan 0.000 0.502 1122 I N -3.311 117.241 120.570 -0.030 0.000 2.905 1122 I HA 0.368 4.541 4.170 0.004 0.000 0.297 1122 I C -1.207 174.914 176.117 0.006 0.000 1.358 1122 I CA -2.499 58.822 61.300 0.034 0.000 0.975 1122 I CB 1.282 39.321 38.000 0.065 0.000 1.857 1122 I HN -0.099 nan 8.210 nan 0.000 0.612 1123 P HA -0.154 nan 4.420 nan 0.000 0.222 1123 P C 0.763 178.082 177.300 0.032 0.000 1.147 1123 P CA 1.224 64.325 63.100 0.003 0.000 0.790 1123 P CB 0.038 31.750 31.700 0.020 0.000 0.780 1124 D N -1.653 118.799 120.400 0.086 0.000 2.363 1124 D HA -0.188 4.454 4.640 0.004 0.000 0.226 1124 D C 1.852 178.214 176.300 0.104 0.000 1.020 1124 D CA 0.029 54.100 54.000 0.118 0.000 0.892 1124 D CB -1.303 39.592 40.800 0.158 0.000 0.900 1124 D HN 0.183 nan 8.370 nan 0.000 0.531 1125 Y N 0.746 120.945 120.300 -0.169 0.000 2.097 1125 Y HA -0.226 4.326 4.550 0.004 0.000 0.282 1125 Y C 1.526 177.293 175.900 -0.221 0.000 1.152 1125 Y CA 1.769 59.591 58.100 -0.463 0.000 1.136 1125 Y CB -0.290 37.693 38.460 -0.796 0.000 0.975 1125 Y HN -0.140 nan 8.280 nan 0.000 0.498 1126 F N 0.438 120.364 119.950 -0.039 0.000 2.502 1126 F HA -0.122 4.407 4.527 0.002 0.000 0.298 1126 F C 1.988 177.742 175.800 -0.076 0.000 1.111 1126 F CA 0.877 58.834 58.000 -0.071 0.000 1.445 1126 F CB -0.644 38.369 39.000 0.022 0.000 1.081 1126 F HN 0.166 nan 8.300 nan 0.000 0.558 1127 D N -0.157 120.314 120.400 0.119 0.000 2.277 1127 D HA -0.032 4.610 4.640 0.004 0.000 0.208 1127 D C 2.362 178.682 176.300 0.035 0.000 0.962 1127 D CA 1.014 55.059 54.000 0.075 0.000 0.865 1127 D CB 0.148 40.993 40.800 0.075 0.000 0.939 1127 D HN 0.287 nan 8.370 nan 0.000 0.510 1128 I N 0.030 120.594 120.570 -0.010 0.000 2.685 1128 I HA -0.054 4.118 4.170 0.004 0.000 0.251 1128 I C 0.592 176.663 176.117 -0.076 0.000 1.102 1128 I CA 0.322 61.618 61.300 -0.006 0.000 1.442 1128 I CB 0.579 38.642 38.000 0.106 0.000 1.194 1128 I HN -0.292 nan 8.210 nan 0.000 0.448 1129 V N 3.507 123.265 119.914 -0.260 0.000 2.320 1129 V HA 0.136 4.258 4.120 0.004 0.000 0.265 1129 V C 0.889 176.942 176.094 -0.069 0.000 1.048 1129 V CA -0.314 61.836 62.300 -0.251 0.000 0.865 1129 V CB 0.832 32.274 31.823 -0.636 0.000 1.043 1129 V HN 0.214 nan 8.190 nan 0.000 0.474 1130 K N 2.288 122.679 120.400 -0.015 0.000 2.186 1130 K HA 0.130 4.453 4.320 0.004 0.000 0.202 1130 K C 0.353 176.956 176.600 0.005 0.000 1.052 1130 K CA 0.591 56.880 56.287 0.004 0.000 0.965 1130 K CB 0.148 32.651 32.500 0.004 0.000 0.746 1130 K HN 0.467 nan 8.250 nan 0.000 0.457 1131 N N 1.831 120.543 118.700 0.020 0.000 2.776 1131 N HA 0.249 4.991 4.740 0.004 0.000 0.245 1131 N C -2.794 172.751 175.510 0.059 0.000 1.121 1131 N CA -1.393 51.672 53.050 0.026 0.000 0.852 1131 N CB 1.644 40.144 38.487 0.021 0.000 1.142 1131 N HN -0.065 nan 8.380 nan 0.000 0.514 1132 P HA 0.260 nan 4.420 nan 0.000 0.271 1132 P C -0.320 177.036 177.300 0.095 0.000 1.218 1132 P CA -0.347 62.853 63.100 0.168 0.000 0.780 1132 P CB 0.724 32.600 31.700 0.294 0.000 0.901 1133 M N 2.579 122.229 119.600 0.082 0.000 2.413 1133 M HA 0.430 4.912 4.480 0.004 0.000 0.287 1133 M C -2.072 174.241 176.300 0.022 0.000 1.186 1133 M CA -0.404 54.912 55.300 0.026 0.000 0.927 1133 M CB 1.971 34.557 32.600 -0.024 0.000 1.715 1133 M HN 0.461 nan 8.290 nan 0.000 0.478 1134 D N 3.105 123.508 120.400 0.005 0.000 2.626 1134 D HA 0.304 4.946 4.640 0.004 0.000 0.278 1134 D C -0.222 176.064 176.300 -0.024 0.000 1.211 1134 D CA -0.544 53.462 54.000 0.010 0.000 0.903 1134 D CB 0.709 41.520 40.800 0.018 0.000 1.408 1134 D HN 0.690 nan 8.370 nan 0.000 0.454 1135 L N 0.462 121.654 121.223 -0.052 0.000 2.141 1135 L HA -0.142 4.200 4.340 0.004 0.000 0.209 1135 L C 2.629 179.560 176.870 0.102 0.000 1.094 1135 L CA 1.725 56.508 54.840 -0.095 0.000 0.763 1135 L CB -0.480 41.312 42.059 -0.445 0.000 0.908 1135 L HN 0.543 nan 8.230 nan 0.000 0.437 1136 S N -1.532 114.239 115.700 0.118 0.000 2.383 1136 S HA -0.163 4.309 4.470 0.004 0.000 0.227 1136 S C 1.951 176.615 174.600 0.107 0.000 1.026 1136 S CA 1.510 59.804 58.200 0.158 0.000 0.981 1136 S CB -0.662 62.606 63.200 0.114 0.000 0.818 1136 S HN 0.324 nan 8.310 nan 0.000 0.472 1137 T N 3.000 117.597 114.554 0.072 0.000 2.708 1137 T HA 0.098 4.450 4.350 0.004 0.000 0.266 1137 T C 1.758 176.505 174.700 0.078 0.000 1.037 1137 T CA 1.578 63.710 62.100 0.054 0.000 1.146 1137 T CB -0.538 68.351 68.868 0.036 0.000 0.865 1137 T HN 0.406 nan 8.240 nan 0.000 0.435 1138 I N 0.803 121.438 120.570 0.110 0.000 2.163 1138 I HA -0.228 3.944 4.170 0.004 0.000 0.243 1138 I C 2.598 178.868 176.117 0.256 0.000 1.085 1138 I CA 1.387 62.813 61.300 0.212 0.000 1.347 1138 I CB -0.324 37.762 38.000 0.143 0.000 1.044 1138 I HN 0.152 nan 8.210 nan 0.000 0.408 1139 K N 1.078 121.608 120.400 0.217 0.000 2.063 1139 K HA -0.222 4.100 4.320 0.004 0.000 0.208 1139 K C 2.293 178.956 176.600 0.106 0.000 1.048 1139 K CA 1.455 57.853 56.287 0.186 0.000 0.928 1139 K CB -0.174 32.439 32.500 0.188 0.000 0.713 1139 K HN 0.090 nan 8.250 nan 0.000 0.442 1140 R N 0.570 121.115 120.500 0.074 0.000 2.073 1140 R HA -0.123 4.219 4.340 0.004 0.000 0.234 1140 R C 1.925 178.214 176.300 -0.018 0.000 1.134 1140 R CA 1.875 57.989 56.100 0.023 0.000 0.952 1140 R CB -0.053 30.256 30.300 0.015 0.000 0.850 1140 R HN 0.094 nan 8.270 nan 0.000 0.433 1141 K N 0.136 120.507 120.400 -0.048 0.000 2.063 1141 K HA -0.171 4.151 4.320 0.004 0.000 0.208 1141 K C 2.039 178.496 176.600 -0.239 0.000 1.048 1141 K CA 1.250 57.403 56.287 -0.224 0.000 0.928 1141 K CB -0.214 32.042 32.500 -0.407 0.000 0.713 1141 K HN 0.119 nan 8.250 nan 0.000 0.442 1142 L N 1.596 122.825 121.223 0.010 0.000 2.141 1142 L HA -0.147 4.195 4.340 0.004 0.000 0.209 1142 L C 1.412 178.306 176.870 0.040 0.000 1.094 1142 L CA 1.833 56.754 54.840 0.135 0.000 0.763 1142 L CB -0.277 41.922 42.059 0.234 0.000 0.908 1142 L HN 0.102 nan 8.230 nan 0.000 0.437 1143 D N -1.142 119.268 120.400 0.018 0.000 2.123 1143 D HA -0.092 4.550 4.640 0.004 0.000 0.200 1143 D C 1.677 177.968 176.300 -0.014 0.000 0.976 1143 D CA 1.715 55.717 54.000 0.003 0.000 0.831 1143 D CB -0.160 40.642 40.800 0.003 0.000 0.974 1143 D HN 0.459 nan 8.370 nan 0.000 0.469 1144 T N -2.191 112.342 114.554 -0.035 0.000 3.324 1144 T HA 0.358 4.711 4.350 0.004 0.000 0.250 1144 T C 1.339 176.005 174.700 -0.055 0.000 1.059 1144 T CA 0.247 62.321 62.100 -0.043 0.000 0.951 1144 T CB -0.195 68.643 68.868 -0.050 0.000 1.030 1144 T HN 0.178 nan 8.240 nan 0.000 0.576 1145 G N 1.929 110.701 108.800 -0.046 0.000 2.356 1145 G HA2 -0.299 3.664 3.960 0.004 0.000 0.296 1145 G HA3 -0.299 3.664 3.960 0.004 0.000 0.296 1145 G C 0.580 175.442 174.900 -0.065 0.000 1.022 1145 G CA 0.514 45.597 45.100 -0.029 0.000 0.961 1145 G HN 0.627 nan 8.290 nan 0.000 0.510 1146 Q N -1.662 118.026 119.800 -0.185 0.000 2.425 1146 Q HA 0.096 4.438 4.340 0.004 0.000 0.204 1146 Q C -0.020 175.843 176.000 -0.228 0.000 0.933 1146 Q CA 0.453 56.111 55.803 -0.242 0.000 0.939 1146 Q CB 0.493 29.019 28.738 -0.354 0.000 1.044 1146 Q HN 0.686 nan 8.270 nan 0.000 0.513 1147 Y N 1.372 121.686 120.300 0.024 0.000 2.350 1147 Y HA 0.095 4.647 4.550 0.003 0.000 0.340 1147 Y C 1.211 177.115 175.900 0.007 0.000 1.006 1147 Y CA -0.456 57.655 58.100 0.020 0.000 1.166 1147 Y CB 0.813 39.290 38.460 0.030 0.000 1.168 1147 Y HN 0.032 nan 8.280 nan 0.000 0.502 1148 Q N 1.800 121.698 119.800 0.163 0.000 2.250 1148 Q HA 0.197 4.539 4.340 0.004 0.000 0.200 1148 Q C 0.562 176.616 176.000 0.089 0.000 0.941 1148 Q CA 1.004 56.877 55.803 0.117 0.000 0.872 1148 Q CB 0.415 29.215 28.738 0.103 0.000 0.965 1148 Q HN 0.727 nan 8.270 nan 0.000 0.480 1149 E N 1.057 121.261 120.200 0.007 0.000 2.367 1149 E HA 0.247 4.600 4.350 0.004 0.000 0.273 1149 E C -2.583 173.846 176.600 -0.285 0.000 0.903 1149 E CA -2.046 54.219 56.400 -0.225 0.000 0.764 1149 E CB 0.929 30.593 29.700 -0.061 0.000 1.252 1149 E HN -0.198 nan 8.360 nan 0.000 0.446 1150 P HA -0.136 nan 4.420 nan 0.000 0.219 1150 P C 1.712 178.943 177.300 -0.115 0.000 1.146 1150 P CA 2.611 65.530 63.100 -0.303 0.000 0.808 1150 P CB -0.315 31.180 31.700 -0.343 0.000 0.779 1151 W N 0.566 121.806 121.300 -0.101 0.000 2.374 1151 W HA -0.166 4.497 4.660 0.004 0.000 0.288 1151 W C 2.289 178.781 176.519 -0.045 0.000 1.218 1151 W CA 1.236 58.558 57.345 -0.039 0.000 1.245 1151 W CB -1.888 27.558 29.460 -0.022 0.000 1.126 1151 W HN 0.124 nan 8.180 nan 0.000 0.545 1152 Q N -1.570 118.203 119.800 -0.046 0.000 2.167 1152 Q HA -0.153 4.190 4.340 0.004 0.000 0.202 1152 Q C 2.185 178.042 176.000 -0.237 0.000 0.970 1152 Q CA 1.986 57.784 55.803 -0.008 0.000 0.855 1152 Q CB -0.593 28.257 28.738 0.187 0.000 0.911 1152 Q HN 0.764 nan 8.270 nan 0.000 0.438 1153 Y N 0.648 120.527 120.300 -0.702 0.000 2.163 1153 Y HA -0.201 4.352 4.550 0.004 0.000 0.288 1153 Y C 1.995 177.665 175.900 -0.384 0.000 1.136 1153 Y CA 1.137 58.628 58.100 -1.015 0.000 1.147 1153 Y CB -0.340 37.607 38.460 -0.855 0.000 0.987 1153 Y HN -0.173 nan 8.280 nan 0.000 0.509 1154 V N 1.032 120.781 119.914 -0.275 0.000 2.392 1154 V HA -0.312 3.810 4.120 0.004 0.000 0.249 1154 V C 2.076 178.114 176.094 -0.093 0.000 1.059 1154 V CA 2.160 64.394 62.300 -0.109 0.000 1.051 1154 V CB -0.754 31.165 31.823 0.160 0.000 0.658 1154 V HN 0.409 nan 8.190 nan 0.000 0.455 1155 D N 0.112 120.454 120.400 -0.097 0.000 2.092 1155 D HA -0.179 4.463 4.640 0.004 0.000 0.193 1155 D C 1.969 178.211 176.300 -0.097 0.000 0.994 1155 D CA 1.620 55.593 54.000 -0.045 0.000 0.828 1155 D CB -0.377 40.413 40.800 -0.017 0.000 0.963 1155 D HN 0.397 nan 8.370 nan 0.000 0.450 1156 D N -0.138 120.159 120.400 -0.172 0.000 2.117 1156 D HA -0.094 4.548 4.640 0.004 0.000 0.197 1156 D C 2.310 178.366 176.300 -0.408 0.000 0.987 1156 D CA 0.341 54.231 54.000 -0.184 0.000 0.829 1156 D CB -0.264 40.512 40.800 -0.039 0.000 0.961 1156 D HN 0.032 nan 8.370 nan 0.000 0.460 1157 V N -0.174 119.315 119.914 -0.707 0.000 2.287 1157 V HA -0.243 3.879 4.120 0.004 0.000 0.248 1157 V C 2.066 177.320 176.094 -1.400 0.000 1.053 1157 V CA 1.545 63.116 62.300 -1.215 0.000 1.027 1157 V CB -0.633 30.134 31.823 -1.760 0.000 0.646 1157 V HN 0.299 nan 8.190 nan 0.000 0.447 1158 W N -0.786 120.023 121.300 -0.818 0.000 2.467 1158 W HA 0.004 4.666 4.660 0.003 0.000 0.275 1158 W C 2.138 178.501 176.519 -0.259 0.000 1.239 1158 W CA 0.763 57.832 57.345 -0.459 0.000 1.266 1158 W CB -0.474 28.894 29.460 -0.153 0.000 1.112 1158 W HN 0.178 nan 8.180 nan 0.000 0.576 1159 L N 0.533 121.701 121.223 -0.092 0.000 2.017 1159 L HA -0.190 4.153 4.340 0.004 0.000 0.208 1159 L C 2.353 179.170 176.870 -0.089 0.000 1.073 1159 L CA 2.024 56.840 54.840 -0.039 0.000 0.745 1159 L CB -1.155 40.882 42.059 -0.037 0.000 0.894 1159 L HN 0.093 nan 8.230 nan 0.000 0.432 1160 M N -1.632 117.821 119.600 -0.244 0.000 2.073 1160 M HA -0.283 4.199 4.480 0.004 0.000 0.258 1160 M C 2.188 178.385 176.300 -0.171 0.000 1.070 1160 M CA 2.078 57.251 55.300 -0.211 0.000 1.103 1160 M CB -0.234 32.142 32.600 -0.374 0.000 1.321 1160 M HN 0.263 nan 8.290 nan 0.000 0.405 1161 F N 1.022 120.674 119.950 -0.497 0.000 2.069 1161 F HA -0.221 4.308 4.527 0.003 0.000 0.298 1161 F C 2.371 177.867 175.800 -0.506 0.000 1.113 1161 F CA 1.262 58.763 58.000 -0.832 0.000 1.214 1161 F CB -1.838 36.447 39.000 -1.192 0.000 0.978 1161 F HN 0.305 nan 8.300 nan 0.000 0.474 1162 N N 0.478 119.273 118.700 0.159 0.000 2.244 1162 N HA -0.140 4.602 4.740 0.004 0.000 0.183 1162 N C 1.504 177.163 175.510 0.248 0.000 1.016 1162 N CA 0.843 54.118 53.050 0.374 0.000 0.866 1162 N CB -0.618 38.090 38.487 0.369 0.000 0.980 1162 N HN 0.254 nan 8.380 nan 0.000 0.430 1163 N N 1.440 120.229 118.700 0.148 0.000 2.069 1163 N HA -0.104 4.638 4.740 0.004 0.000 0.191 1163 N C 1.679 177.314 175.510 0.208 0.000 1.031 1163 N CA 1.392 54.531 53.050 0.149 0.000 0.852 1163 N CB -0.498 38.066 38.487 0.129 0.000 1.018 1163 N HN 0.244 nan 8.380 nan 0.000 0.423 1164 A N 0.453 123.375 122.820 0.170 0.000 1.898 1164 A HA -0.102 4.220 4.320 0.004 0.000 0.216 1164 A C 1.937 179.634 177.584 0.188 0.000 1.181 1164 A CA 0.880 53.033 52.037 0.194 0.000 0.620 1164 A CB -0.824 18.299 19.000 0.206 0.000 0.819 1164 A HN 0.345 nan 8.150 nan 0.000 0.442 1165 W N -0.551 120.778 121.300 0.048 0.000 2.374 1165 W HA -0.078 4.584 4.660 0.003 0.000 0.288 1165 W C 1.961 178.595 176.519 0.192 0.000 1.218 1165 W CA 1.078 58.389 57.345 -0.057 0.000 1.245 1165 W CB -1.019 28.347 29.460 -0.156 0.000 1.126 1165 W HN 0.410 nan 8.180 nan 0.000 0.545 1166 L N -0.347 121.110 121.223 0.390 0.000 2.005 1166 L HA -0.192 4.150 4.340 0.004 0.000 0.207 1166 L C 2.399 179.421 176.870 0.254 0.000 1.072 1166 L CA 1.973 56.981 54.840 0.280 0.000 0.744 1166 L CB -1.652 40.534 42.059 0.212 0.000 0.895 1166 L HN 0.018 nan 8.230 nan 0.000 0.433 1167 Y N 0.253 120.644 120.300 0.152 0.000 2.220 1167 Y HA -0.027 4.524 4.550 0.002 0.000 0.291 1167 Y C 1.015 177.008 175.900 0.155 0.000 1.129 1167 Y CA 0.872 59.043 58.100 0.119 0.000 1.161 1167 Y CB 0.125 38.666 38.460 0.134 0.000 0.997 1167 Y HN 0.280 nan 8.280 nan 0.000 0.522 1168 N N 1.389 120.187 118.700 0.163 0.000 2.508 1168 N HA 0.194 4.937 4.740 0.004 0.000 0.285 1168 N C -0.814 174.788 175.510 0.152 0.000 1.144 1168 N CA -0.451 52.658 53.050 0.097 0.000 0.978 1168 N CB 0.944 39.584 38.487 0.256 0.000 1.180 1168 N HN 0.215 nan 8.380 nan 0.000 0.484 1169 R N 0.863 121.361 120.500 -0.002 0.000 2.641 1169 R HA 0.040 4.383 4.340 0.004 0.000 0.269 1169 R C 1.339 177.479 176.300 -0.266 0.000 1.074 1169 R CA -0.245 55.799 56.100 -0.093 0.000 1.133 1169 R CB 1.040 31.272 30.300 -0.115 0.000 1.029 1169 R HN 0.585 nan 8.270 nan 0.000 0.488 1170 K N 0.624 120.703 120.400 -0.535 0.000 2.152 1170 K HA -0.135 4.187 4.320 0.004 0.000 0.206 1170 K C 1.343 177.622 176.600 -0.535 0.000 1.048 1170 K CA 1.906 57.565 56.287 -1.046 0.000 0.933 1170 K CB 0.073 32.189 32.500 -0.640 0.000 0.721 1170 K HN 0.726 nan 8.250 nan 0.000 0.447 1171 T N -1.400 112.992 114.554 -0.271 0.000 3.148 1171 T HA 0.021 4.374 4.350 0.004 0.000 0.253 1171 T C 0.776 175.422 174.700 -0.091 0.000 1.134 1171 T CA 0.045 62.059 62.100 -0.143 0.000 1.051 1171 T CB -0.103 68.700 68.868 -0.108 0.000 0.959 1171 T HN 0.149 nan 8.240 nan 0.000 0.525 1172 S N 0.726 116.382 115.700 -0.074 0.000 2.632 1172 S HA 0.388 4.860 4.470 0.004 0.000 0.271 1172 S C 1.309 175.881 174.600 -0.046 0.000 1.260 1172 S CA -1.037 57.138 58.200 -0.042 0.000 1.010 1172 S CB 1.986 65.177 63.200 -0.015 0.000 0.965 1172 S HN 0.386 nan 8.310 nan 0.000 0.534 1173 R N 0.791 121.195 120.500 -0.160 0.000 2.083 1173 R HA -0.097 4.245 4.340 0.004 0.000 0.237 1173 R C 1.470 177.452 176.300 -0.531 0.000 1.137 1173 R CA 2.085 57.944 56.100 -0.403 0.000 0.951 1173 R CB -0.963 29.029 30.300 -0.513 0.000 0.851 1173 R HN 0.614 nan 8.270 nan 0.000 0.434 1174 V N 0.380 120.122 119.914 -0.286 0.000 2.548 1174 V HA -0.188 3.934 4.120 0.004 0.000 0.249 1174 V C 2.049 178.242 176.094 0.166 0.000 1.055 1174 V CA 1.540 63.779 62.300 -0.102 0.000 1.065 1174 V CB -0.795 31.002 31.823 -0.044 0.000 0.681 1174 V HN 0.366 nan 8.190 nan 0.000 0.462 1175 Y N 1.553 121.893 120.300 0.066 0.000 2.128 1175 Y HA -0.279 4.273 4.550 0.003 0.000 0.284 1175 Y C 2.466 178.493 175.900 0.212 0.000 1.154 1175 Y CA 2.049 60.259 58.100 0.184 0.000 1.149 1175 Y CB -0.069 38.500 38.460 0.182 0.000 0.976 1175 Y HN 0.127 nan 8.280 nan 0.000 0.505 1176 K N -0.757 119.872 120.400 0.381 0.000 2.097 1176 K HA -0.101 4.221 4.320 0.004 0.000 0.205 1176 K C 1.797 178.583 176.600 0.310 0.000 1.050 1176 K CA 1.200 57.677 56.287 0.318 0.000 0.938 1176 K CB -0.502 32.124 32.500 0.210 0.000 0.718 1176 K HN 0.187 nan 8.250 nan 0.000 0.442 1177 F N 0.825 120.844 119.950 0.114 0.000 2.091 1177 F HA -0.320 4.210 4.527 0.004 0.000 0.299 1177 F C 2.611 178.359 175.800 -0.087 0.000 1.103 1177 F CA 0.484 58.530 58.000 0.077 0.000 1.228 1177 F CB -1.381 37.745 39.000 0.210 0.000 0.984 1177 F HN 0.149 nan 8.300 nan 0.000 0.477 1178 C N -0.328 119.008 119.300 0.060 0.000 2.413 1178 C HA -0.174 4.288 4.460 0.004 0.000 0.276 1178 C C 3.077 177.709 174.990 -0.596 0.000 1.236 1178 C CA 1.735 60.439 59.018 -0.523 0.000 1.735 1178 C CB -1.250 26.041 27.740 -0.749 0.000 2.031 1178 C HN 0.438 nan 8.230 nan 0.000 0.474 1179 S N 0.449 116.094 115.700 -0.091 0.000 2.370 1179 S HA -0.197 4.275 4.470 0.004 0.000 0.226 1179 S C 1.812 176.376 174.600 -0.060 0.000 1.033 1179 S CA 1.910 60.180 58.200 0.116 0.000 1.011 1179 S CB -0.443 62.915 63.200 0.262 0.000 0.852 1179 S HN 0.683 nan 8.310 nan 0.000 0.457 1180 K N 1.768 122.139 120.400 -0.048 0.000 2.044 1180 K HA -0.020 4.303 4.320 0.004 0.000 0.210 1180 K C 1.837 178.321 176.600 -0.194 0.000 1.049 1180 K CA 1.386 57.628 56.287 -0.075 0.000 0.927 1180 K CB -0.713 31.773 32.500 -0.024 0.000 0.713 1180 K HN 0.324 nan 8.250 nan 0.000 0.443 1181 L N -0.192 120.814 121.223 -0.361 0.000 2.046 1181 L HA -0.150 4.192 4.340 0.004 0.000 0.208 1181 L C 2.485 179.026 176.870 -0.549 0.000 1.077 1181 L CA 1.290 55.870 54.840 -0.434 0.000 0.747 1181 L CB -0.703 41.000 42.059 -0.593 0.000 0.896 1181 L HN 0.302 nan 8.230 nan 0.000 0.432 1182 A N -0.210 122.018 122.820 -0.987 0.000 1.902 1182 A HA -0.206 4.116 4.320 0.004 0.000 0.217 1182 A C 2.195 179.698 177.584 -0.135 0.000 1.181 1182 A CA 1.504 53.008 52.037 -0.889 0.000 0.623 1182 A CB -0.393 18.115 19.000 -0.820 0.000 0.818 1182 A HN 0.422 nan 8.150 nan 0.000 0.443 1183 E N -0.255 119.896 120.200 -0.082 0.000 2.038 1183 E HA -0.157 4.195 4.350 0.004 0.000 0.195 1183 E C 2.091 178.716 176.600 0.041 0.000 1.000 1183 E CA 1.548 57.963 56.400 0.024 0.000 0.803 1183 E CB -0.402 29.305 29.700 0.012 0.000 0.750 1183 E HN 0.408 nan 8.360 nan 0.000 0.448 1184 V N 1.121 121.042 119.914 0.011 0.000 2.332 1184 V HA -0.268 3.854 4.120 0.004 0.000 0.248 1184 V C 2.075 178.234 176.094 0.109 0.000 1.055 1184 V CA 1.948 64.273 62.300 0.042 0.000 1.038 1184 V CB -0.572 31.263 31.823 0.021 0.000 0.651 1184 V HN 0.232 nan 8.190 nan 0.000 0.450 1185 F N 0.769 120.727 119.950 0.012 0.000 2.146 1185 F HA -0.160 4.369 4.527 0.004 0.000 0.298 1185 F C 2.501 178.394 175.800 0.155 0.000 1.096 1185 F CA 1.920 59.979 58.000 0.098 0.000 1.275 1185 F CB -0.050 39.044 39.000 0.156 0.000 1.008 1185 F HN 0.174 nan 8.300 nan 0.000 0.480 1186 E N -0.610 119.723 120.200 0.221 0.000 2.153 1186 E HA -0.233 4.119 4.350 0.004 0.000 0.194 1186 E C 2.205 178.817 176.600 0.020 0.000 0.988 1186 E CA 1.394 57.891 56.400 0.162 0.000 0.811 1186 E CB -0.195 29.654 29.700 0.249 0.000 0.746 1186 E HN 0.402 nan 8.360 nan 0.000 0.466 1187 Q N 0.287 120.095 119.800 0.012 0.000 2.046 1187 Q HA -0.138 4.204 4.340 0.004 0.000 0.200 1187 Q C 2.109 178.075 176.000 -0.056 0.000 0.975 1187 Q CA 1.085 56.882 55.803 -0.011 0.000 0.836 1187 Q CB -0.208 28.533 28.738 0.006 0.000 0.896 1187 Q HN 0.352 nan 8.270 nan 0.000 0.428 1188 E N -0.039 120.106 120.200 -0.092 0.000 2.077 1188 E HA -0.093 4.259 4.350 0.004 0.000 0.193 1188 E C 1.950 178.438 176.600 -0.186 0.000 0.989 1188 E CA 0.924 57.255 56.400 -0.114 0.000 0.800 1188 E CB -0.258 29.390 29.700 -0.087 0.000 0.746 1188 E HN 0.336 nan 8.360 nan 0.000 0.452 1189 I N 1.711 122.068 120.570 -0.355 0.000 2.406 1189 I HA -0.159 4.014 4.170 0.004 0.000 0.249 1189 I C 1.558 177.585 176.117 -0.150 0.000 1.122 1189 I CA 1.042 62.124 61.300 -0.362 0.000 1.431 1189 I CB -0.119 37.437 38.000 -0.741 0.000 1.087 1189 I HN -0.092 nan 8.210 nan 0.000 0.424 1190 D N 1.060 121.398 120.400 -0.102 0.000 2.104 1190 D HA -0.153 4.489 4.640 0.004 0.000 0.194 1190 D C -0.478 175.806 176.300 -0.027 0.000 0.994 1190 D CA 1.866 55.841 54.000 -0.041 0.000 0.830 1190 D CB -1.671 39.117 40.800 -0.020 0.000 0.959 1190 D HN 0.301 nan 8.370 nan 0.000 0.452 1191 P HA -0.039 nan 4.420 nan 0.000 0.223 1191 P C 1.780 179.074 177.300 -0.010 0.000 1.151 1191 P CA 0.419 63.510 63.100 -0.014 0.000 0.787 1191 P CB 0.149 31.840 31.700 -0.015 0.000 0.788 1192 V N -0.677 119.224 119.914 -0.022 0.000 2.323 1192 V HA -0.201 3.921 4.120 0.004 0.000 0.244 1192 V C 2.379 178.478 176.094 0.008 0.000 1.041 1192 V CA 1.630 63.923 62.300 -0.012 0.000 1.025 1192 V CB -0.960 30.845 31.823 -0.029 0.000 0.656 1192 V HN 0.068 nan 8.190 nan 0.000 0.451 1193 M N -0.078 119.525 119.600 0.004 0.000 2.175 1193 M HA -0.151 4.331 4.480 0.004 0.000 0.264 1193 M C 2.549 178.873 176.300 0.041 0.000 1.063 1193 M CA 2.268 57.584 55.300 0.026 0.000 1.119 1193 M CB -1.520 31.092 32.600 0.019 0.000 1.377 1193 M HN 0.585 nan 8.290 nan 0.000 0.415 1194 Q N 0.421 120.237 119.800 0.025 0.000 2.084 1194 Q HA -0.066 4.277 4.340 0.004 0.000 0.202 1194 Q C 2.329 178.349 176.000 0.032 0.000 0.978 1194 Q CA 2.366 58.185 55.803 0.027 0.000 0.844 1194 Q CB -1.580 27.167 28.738 0.014 0.000 0.898 1194 Q HN 0.745 nan 8.270 nan 0.000 0.426 1195 S N -0.122 115.596 115.700 0.029 0.000 2.419 1195 S HA 0.244 4.716 4.470 0.004 0.000 0.233 1195 S C 1.331 175.962 174.600 0.053 0.000 1.016 1195 S CA 0.931 59.150 58.200 0.032 0.000 0.974 1195 S CB -0.334 62.880 63.200 0.023 0.000 0.786 1195 S HN 0.557 nan 8.310 nan 0.000 0.492 1196 L N 0.000 121.273 121.223 0.084 0.000 2.949 1196 L HA 0.000 4.342 4.340 0.004 0.000 0.249 1196 L CA 0.000 54.931 54.840 0.152 0.000 0.813 1196 L CB 0.000 42.205 42.059 0.242 0.000 0.961 1196 L HN 0.000 nan 8.230 nan 0.000 0.502