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 3p1c_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 0.000 175.806 175.800 0.011 0.000 0.967 1085 F CA 0.000 58.003 58.000 0.005 0.000 1.383 1085 F CB 0.000 39.001 39.000 0.001 0.000 1.145 1086 K N 2.625 123.120 120.400 0.157 0.000 2.230 1086 K HA 0.567 4.874 4.320 -0.022 0.000 0.253 1086 K C -2.177 174.488 176.600 0.108 0.000 1.008 1086 K CA -0.887 55.461 56.287 0.101 0.000 0.910 1086 K CB -0.476 32.060 32.500 0.061 0.000 0.994 1086 K HN 0.442 nan 8.250 nan 0.000 0.495 1087 P HA 0.034 nan 4.420 nan 0.000 0.235 1087 P C 1.103 178.428 177.300 0.041 0.000 1.177 1087 P CA 1.270 64.409 63.100 0.065 0.000 0.785 1087 P CB 0.402 32.133 31.700 0.052 0.000 0.885 1088 E N 0.472 120.691 120.200 0.032 0.000 2.299 1088 E HA -0.049 4.288 4.350 -0.022 0.000 0.193 1088 E C 2.038 178.647 176.600 0.016 0.000 0.998 1088 E CA 1.355 57.765 56.400 0.018 0.000 0.851 1088 E CB -1.458 28.250 29.700 0.013 0.000 0.795 1088 E HN 0.432 nan 8.360 nan 0.000 0.492 1089 E N 0.156 120.377 120.200 0.036 0.000 2.047 1089 E HA 0.153 4.489 4.350 -0.022 0.000 0.191 1089 E C 2.608 179.214 176.600 0.009 0.000 0.987 1089 E CA 2.054 58.481 56.400 0.044 0.000 0.799 1089 E CB -1.483 28.278 29.700 0.102 0.000 0.752 1089 E HN 1.091 nan 8.360 nan 0.000 0.449 1090 L N 0.919 122.145 121.223 0.005 0.000 1.989 1090 L HA 0.049 4.376 4.340 -0.022 0.000 0.211 1090 L C 3.132 179.936 176.870 -0.111 0.000 1.071 1090 L CA 4.190 58.983 54.840 -0.078 0.000 0.749 1090 L CB -2.303 39.742 42.059 -0.023 0.000 0.890 1090 L HN 0.782 nan 8.230 nan 0.000 0.431 1091 R N -0.934 119.535 120.500 -0.051 0.000 2.094 1091 R HA -0.267 4.060 4.340 -0.022 0.000 0.239 1091 R C 2.309 178.561 176.300 -0.081 0.000 1.137 1091 R CA 2.110 58.175 56.100 -0.059 0.000 0.943 1091 R CB -1.474 28.815 30.300 -0.018 0.000 0.850 1091 R HN 0.871 nan 8.270 nan 0.000 0.433 1092 Q N -0.961 118.805 119.800 -0.057 0.000 2.030 1092 Q HA -0.075 4.251 4.340 -0.022 0.000 0.204 1092 Q C 2.505 178.461 176.000 -0.072 0.000 0.986 1092 Q CA 1.839 57.612 55.803 -0.050 0.000 0.843 1092 Q CB -0.279 28.442 28.738 -0.028 0.000 0.904 1092 Q HN 0.674 nan 8.270 nan 0.000 0.420 1093 A N -0.006 122.759 122.820 -0.092 0.000 1.968 1093 A HA -0.059 4.247 4.320 -0.022 0.000 0.217 1093 A C 1.903 179.383 177.584 -0.173 0.000 1.169 1093 A CA 0.796 52.764 52.037 -0.115 0.000 0.638 1093 A CB -0.279 18.652 19.000 -0.115 0.000 0.812 1093 A HN 0.363 nan 8.150 nan 0.000 0.446 1094 L N -1.937 119.131 121.223 -0.258 0.000 2.249 1094 L HA 0.015 4.341 4.340 -0.022 0.000 0.207 1094 L C 2.542 179.232 176.870 -0.299 0.000 1.090 1094 L CA 0.799 55.384 54.840 -0.426 0.000 0.802 1094 L CB -0.350 41.196 42.059 -0.855 0.000 0.947 1094 L HN 0.375 nan 8.230 nan 0.000 0.453 1095 M N 1.000 120.492 119.600 -0.180 0.000 2.149 1095 M HA -0.087 4.380 4.480 -0.022 0.000 0.261 1095 M C -0.777 175.523 176.300 -0.000 0.000 1.064 1095 M CA 2.040 57.301 55.300 -0.066 0.000 1.102 1095 M CB -1.134 31.440 32.600 -0.043 0.000 1.369 1095 M HN -0.091 nan 8.290 nan 0.000 0.408 1096 P HA -0.140 nan 4.420 nan 0.000 0.216 1096 P C 1.502 178.834 177.300 0.053 0.000 1.150 1096 P CA 2.331 65.436 63.100 0.009 0.000 0.843 1096 P CB -0.648 31.041 31.700 -0.019 0.000 0.787 1097 T N -3.157 111.436 114.554 0.065 0.000 2.904 1097 T HA -0.101 4.236 4.350 -0.022 0.000 0.267 1097 T C 1.737 176.620 174.700 0.304 0.000 1.059 1097 T CA 0.733 62.931 62.100 0.163 0.000 1.137 1097 T CB -1.081 67.888 68.868 0.169 0.000 0.879 1097 T HN -0.073 nan 8.240 nan 0.000 0.467 1098 L N 1.135 122.539 121.223 0.302 0.000 2.109 1098 L HA 0.192 4.518 4.340 -0.022 0.000 0.207 1098 L C 2.540 179.612 176.870 0.337 0.000 1.086 1098 L CA 1.605 56.652 54.840 0.344 0.000 0.760 1098 L CB -0.561 41.717 42.059 0.366 0.000 0.910 1098 L HN 0.279 nan 8.230 nan 0.000 0.437 1099 E N -0.419 119.923 120.200 0.238 0.000 2.085 1099 E HA -0.244 4.092 4.350 -0.022 0.000 0.194 1099 E C 2.205 178.919 176.600 0.189 0.000 0.994 1099 E CA 1.216 57.735 56.400 0.198 0.000 0.801 1099 E CB -0.356 29.393 29.700 0.081 0.000 0.743 1099 E HN 0.619 nan 8.360 nan 0.000 0.453 1100 A N 1.138 124.045 122.820 0.145 0.000 1.940 1100 A HA -0.195 4.112 4.320 -0.022 0.000 0.219 1100 A C 2.178 179.823 177.584 0.101 0.000 1.176 1100 A CA 1.191 53.293 52.037 0.109 0.000 0.631 1100 A CB -0.634 18.423 19.000 0.095 0.000 0.814 1100 A HN 0.141 nan 8.150 nan 0.000 0.446 1101 L N -2.527 118.766 121.223 0.116 0.000 2.027 1101 L HA -0.192 4.134 4.340 -0.022 0.000 0.206 1101 L C 2.581 179.431 176.870 -0.034 0.000 1.074 1101 L CA 1.566 56.409 54.840 0.005 0.000 0.745 1101 L CB -0.794 41.221 42.059 -0.073 0.000 0.898 1101 L HN 0.444 nan 8.230 nan 0.000 0.433 1102 Y N 0.199 120.506 120.300 0.012 0.000 2.207 1102 Y HA -0.227 4.307 4.550 -0.026 0.000 0.287 1102 Y C 2.779 178.674 175.900 -0.007 0.000 1.156 1102 Y CA 1.261 59.364 58.100 0.005 0.000 1.182 1102 Y CB -0.225 38.244 38.460 0.015 0.000 0.979 1102 Y HN 0.036 nan 8.280 nan 0.000 0.521 1103 R N 0.156 120.745 120.500 0.147 0.000 2.237 1103 R HA -0.093 4.234 4.340 -0.022 0.000 0.219 1103 R C 0.114 176.427 176.300 0.023 0.000 1.080 1103 R CA 0.461 56.606 56.100 0.075 0.000 0.995 1103 R CB -0.130 30.205 30.300 0.057 0.000 0.875 1103 R HN 0.282 nan 8.270 nan 0.000 0.462 1104 Q N 1.516 121.311 119.800 -0.008 0.000 2.296 1104 Q HA 0.064 4.391 4.340 -0.022 0.000 0.263 1104 Q C -0.734 175.209 176.000 -0.096 0.000 1.026 1104 Q CA 0.547 56.312 55.803 -0.063 0.000 0.912 1104 Q CB 0.936 29.614 28.738 -0.101 0.000 1.198 1104 Q HN 0.024 nan 8.270 nan 0.000 0.407 1105 D N 3.772 124.115 120.400 -0.094 0.000 2.696 1105 D HA 0.257 4.884 4.640 -0.022 0.000 0.251 1105 D C -1.918 174.307 176.300 -0.124 0.000 1.188 1105 D CA -1.561 52.376 54.000 -0.106 0.000 0.876 1105 D CB 1.975 42.750 40.800 -0.041 0.000 1.334 1105 D HN 0.196 nan 8.370 nan 0.000 0.540 1106 P HA 0.170 nan 4.420 nan 0.000 0.255 1106 P C 0.437 177.355 177.300 -0.637 0.000 1.248 1106 P CA 0.159 63.097 63.100 -0.271 0.000 0.807 1106 P CB 0.839 32.457 31.700 -0.136 0.000 1.150 1107 E N 0.850 120.607 120.200 -0.738 0.000 2.106 1107 E HA -0.124 4.213 4.350 -0.022 0.000 0.192 1107 E C 2.056 178.432 176.600 -0.374 0.000 0.984 1107 E CA 1.777 57.571 56.400 -1.011 0.000 0.806 1107 E CB -0.487 28.881 29.700 -0.553 0.000 0.750 1107 E HN 0.378 nan 8.360 nan 0.000 0.458 1108 S N 0.003 115.593 115.700 -0.184 0.000 2.562 1108 S HA 0.065 4.522 4.470 -0.022 0.000 0.221 1108 S C 1.806 176.451 174.600 0.076 0.000 0.975 1108 S CA -0.003 58.194 58.200 -0.005 0.000 0.918 1108 S CB -0.231 62.900 63.200 -0.114 0.000 0.772 1108 S HN 0.133 nan 8.310 nan 0.000 0.531 1109 L N 1.241 122.462 121.223 -0.004 0.000 2.042 1109 L HA 0.003 4.330 4.340 -0.022 0.000 0.210 1109 L C -0.753 176.120 176.870 0.004 0.000 1.076 1109 L CA 1.191 56.038 54.840 0.012 0.000 0.749 1109 L CB -1.765 40.297 42.059 0.006 0.000 0.893 1109 L HN 0.287 nan 8.230 nan 0.000 0.432 1110 P HA -0.078 nan 4.420 nan 0.000 0.237 1110 P C 0.855 177.894 177.300 -0.436 0.000 1.178 1110 P CA 1.115 64.071 63.100 -0.240 0.000 0.766 1110 P CB 0.013 31.521 31.700 -0.320 0.000 0.876 1111 F N -1.380 118.529 119.950 -0.069 0.000 2.695 1111 F HA 0.267 4.778 4.527 -0.027 0.000 0.303 1111 F C 2.050 177.762 175.800 -0.147 0.000 1.091 1111 F CA -0.071 57.860 58.000 -0.116 0.000 1.300 1111 F CB -0.091 38.818 39.000 -0.150 0.000 1.071 1111 F HN -0.241 nan 8.300 nan 0.000 0.578 1112 R N -0.038 120.471 120.500 0.016 0.000 2.193 1112 R HA 0.069 4.396 4.340 -0.022 0.000 0.213 1112 R C 0.252 176.580 176.300 0.047 0.000 1.055 1112 R CA 0.736 56.844 56.100 0.013 0.000 0.995 1112 R CB 0.066 30.411 30.300 0.076 0.000 0.893 1112 R HN 0.243 nan 8.270 nan 0.000 0.459 1113 Q N 0.200 120.004 119.800 0.005 0.000 2.397 1113 Q HA 0.385 4.711 4.340 -0.022 0.000 0.275 1113 Q C -2.639 173.343 176.000 -0.030 0.000 1.090 1113 Q CA -2.448 53.355 55.803 -0.001 0.000 0.809 1113 Q CB 2.105 30.832 28.738 -0.018 0.000 1.362 1113 Q HN -0.114 nan 8.270 nan 0.000 0.431 1114 P HA 0.030 nan 4.420 nan 0.000 0.269 1114 P C -0.355 176.899 177.300 -0.077 0.000 1.209 1114 P CA -0.210 62.885 63.100 -0.010 0.000 0.776 1114 P CB 0.452 32.174 31.700 0.036 0.000 0.876 1115 V N 3.431 123.256 119.914 -0.149 0.000 2.485 1115 V HA -0.005 4.102 4.120 -0.022 0.000 0.287 1115 V C 0.783 176.704 176.094 -0.289 0.000 1.022 1115 V CA 0.615 62.683 62.300 -0.386 0.000 1.067 1115 V CB -0.027 31.238 31.823 -0.930 0.000 0.967 1115 V HN 0.543 nan 8.190 nan 0.000 0.479 1116 D N 7.720 127.967 120.400 -0.256 0.000 2.467 1116 D HA 0.306 4.932 4.640 -0.022 0.000 0.220 1116 D C -1.708 174.429 176.300 -0.273 0.000 1.103 1116 D CA -2.082 51.814 54.000 -0.174 0.000 0.886 1116 D CB 2.046 42.793 40.800 -0.087 0.000 1.025 1116 D HN 0.223 nan 8.370 nan 0.000 0.514 1117 P HA -0.120 nan 4.420 nan 0.000 0.218 1117 P C 1.413 178.599 177.300 -0.189 0.000 1.149 1117 P CA 1.418 64.284 63.100 -0.389 0.000 0.817 1117 P CB 0.300 31.682 31.700 -0.530 0.000 0.785 1118 Q N 0.624 120.355 119.800 -0.116 0.000 1.948 1118 Q HA -0.190 4.137 4.340 -0.022 0.000 0.205 1118 Q C 2.244 178.210 176.000 -0.058 0.000 0.992 1118 Q CA 1.905 57.677 55.803 -0.052 0.000 0.849 1118 Q CB -1.745 26.986 28.738 -0.010 0.000 0.918 1118 Q HN 0.174 nan 8.270 nan 0.000 0.421 1119 L N -0.212 120.975 121.223 -0.059 0.000 2.011 1119 L HA -0.268 4.059 4.340 -0.022 0.000 0.225 1119 L C 2.671 179.500 176.870 -0.069 0.000 1.084 1119 L CA 2.117 56.922 54.840 -0.058 0.000 0.791 1119 L CB -0.345 41.676 42.059 -0.064 0.000 0.898 1119 L HN 0.534 nan 8.230 nan 0.000 0.440 1120 L N -0.859 120.302 121.223 -0.103 0.000 2.554 1120 L HA 0.067 4.393 4.340 -0.022 0.000 0.226 1120 L C 1.297 178.122 176.870 -0.074 0.000 1.137 1120 L CA 0.468 55.247 54.840 -0.101 0.000 0.863 1120 L CB -0.743 41.224 42.059 -0.154 0.000 0.985 1120 L HN 0.558 nan 8.230 nan 0.000 0.451 1121 G N 2.444 111.204 108.800 -0.066 0.000 2.338 1121 G HA2 -0.286 3.661 3.960 -0.022 0.000 0.296 1121 G HA3 -0.286 3.661 3.960 -0.022 0.000 0.296 1121 G C 0.237 175.122 174.900 -0.024 0.000 1.040 1121 G CA 0.545 45.622 45.100 -0.038 0.000 1.004 1121 G HN 0.614 nan 8.290 nan 0.000 0.509 1122 I N -2.753 117.788 120.570 -0.048 0.000 2.778 1122 I HA 0.386 4.543 4.170 -0.022 0.000 0.285 1122 I C -1.115 174.992 176.117 -0.017 0.000 1.236 1122 I CA -2.716 58.591 61.300 0.012 0.000 1.089 1122 I CB 1.317 39.330 38.000 0.021 0.000 1.601 1122 I HN -0.078 nan 8.210 nan 0.000 0.573 1123 P HA -0.140 nan 4.420 nan 0.000 0.223 1123 P C 0.668 177.985 177.300 0.028 0.000 1.151 1123 P CA 1.194 64.294 63.100 0.001 0.000 0.787 1123 P CB 0.057 31.769 31.700 0.021 0.000 0.788 1124 D N -2.049 118.405 120.400 0.090 0.000 2.340 1124 D HA -0.146 4.481 4.640 -0.022 0.000 0.220 1124 D C 1.778 178.151 176.300 0.120 0.000 1.039 1124 D CA -0.237 53.841 54.000 0.131 0.000 0.866 1124 D CB -1.193 39.714 40.800 0.178 0.000 0.913 1124 D HN 0.133 nan 8.370 nan 0.000 0.523 1125 Y N 1.129 121.298 120.300 -0.219 0.000 2.053 1125 Y HA -0.221 4.313 4.550 -0.028 0.000 0.277 1125 Y C 1.512 177.261 175.900 -0.252 0.000 1.159 1125 Y CA 1.771 59.529 58.100 -0.570 0.000 1.125 1125 Y CB -0.415 37.496 38.460 -0.915 0.000 0.969 1125 Y HN -0.140 nan 8.280 nan 0.000 0.492 1126 F N 0.494 120.412 119.950 -0.052 0.000 2.451 1126 F HA -0.126 4.396 4.527 -0.008 0.000 0.299 1126 F C 2.071 177.826 175.800 -0.074 0.000 1.101 1126 F CA 0.977 58.927 58.000 -0.084 0.000 1.436 1126 F CB -0.721 38.290 39.000 0.019 0.000 1.074 1126 F HN 0.161 nan 8.300 nan 0.000 0.553 1127 D N -0.117 120.359 120.400 0.126 0.000 2.224 1127 D HA -0.048 4.579 4.640 -0.022 0.000 0.205 1127 D C 2.388 178.718 176.300 0.050 0.000 0.965 1127 D CA 1.029 55.080 54.000 0.084 0.000 0.852 1127 D CB 0.125 40.975 40.800 0.084 0.000 0.947 1127 D HN 0.285 nan 8.370 nan 0.000 0.494 1128 I N 0.016 120.597 120.570 0.018 0.000 2.729 1128 I HA -0.051 4.106 4.170 -0.022 0.000 0.256 1128 I C 0.536 176.621 176.117 -0.053 0.000 1.115 1128 I CA 0.315 61.628 61.300 0.022 0.000 1.446 1128 I CB 0.623 38.708 38.000 0.142 0.000 1.176 1128 I HN -0.289 nan 8.210 nan 0.000 0.446 1129 V N 3.288 123.069 119.914 -0.222 0.000 2.320 1129 V HA 0.152 4.259 4.120 -0.022 0.000 0.265 1129 V C 0.830 176.892 176.094 -0.053 0.000 1.048 1129 V CA -0.338 61.823 62.300 -0.231 0.000 0.865 1129 V CB 0.902 32.328 31.823 -0.662 0.000 1.043 1129 V HN 0.190 nan 8.190 nan 0.000 0.474 1130 K N 2.337 122.731 120.400 -0.010 0.000 2.243 1130 K HA 0.141 4.447 4.320 -0.022 0.000 0.201 1130 K C 0.341 176.940 176.600 -0.002 0.000 1.051 1130 K CA 0.609 56.898 56.287 0.003 0.000 0.970 1130 K CB 0.117 32.621 32.500 0.006 0.000 0.755 1130 K HN 0.502 nan 8.250 nan 0.000 0.465 1131 N N 1.419 120.129 118.700 0.016 0.000 2.762 1131 N HA 0.240 4.966 4.740 -0.022 0.000 0.252 1131 N C -2.831 172.710 175.510 0.051 0.000 1.269 1131 N CA -1.410 51.652 53.050 0.021 0.000 0.799 1131 N CB 1.459 39.960 38.487 0.024 0.000 1.173 1131 N HN -0.072 nan 8.380 nan 0.000 0.516 1132 P HA 0.201 nan 4.420 nan 0.000 0.269 1132 P C -0.225 177.133 177.300 0.097 0.000 1.215 1132 P CA -0.217 62.980 63.100 0.162 0.000 0.780 1132 P CB 0.626 32.496 31.700 0.285 0.000 0.898 1133 M N 2.351 122.006 119.600 0.092 0.000 2.414 1133 M HA 0.394 4.861 4.480 -0.022 0.000 0.287 1133 M C -2.222 174.099 176.300 0.035 0.000 1.181 1133 M CA -0.375 54.948 55.300 0.037 0.000 0.933 1133 M CB 1.873 34.467 32.600 -0.010 0.000 1.732 1133 M HN 0.482 nan 8.290 nan 0.000 0.486 1134 D N 3.251 123.659 120.400 0.014 0.000 2.615 1134 D HA 0.300 4.926 4.640 -0.022 0.000 0.267 1134 D C -0.223 176.064 176.300 -0.020 0.000 1.236 1134 D CA -0.569 53.442 54.000 0.018 0.000 0.839 1134 D CB 0.724 41.544 40.800 0.033 0.000 1.380 1134 D HN 0.692 nan 8.370 nan 0.000 0.433 1135 L N 0.528 121.720 121.223 -0.052 0.000 2.083 1135 L HA -0.180 4.146 4.340 -0.022 0.000 0.209 1135 L C 2.633 179.560 176.870 0.096 0.000 1.083 1135 L CA 1.952 56.730 54.840 -0.104 0.000 0.752 1135 L CB -0.542 41.255 42.059 -0.435 0.000 0.899 1135 L HN 0.562 nan 8.230 nan 0.000 0.433 1136 S N -1.647 114.125 115.700 0.121 0.000 2.383 1136 S HA -0.168 4.289 4.470 -0.022 0.000 0.227 1136 S C 1.922 176.588 174.600 0.111 0.000 1.026 1136 S CA 1.593 59.890 58.200 0.161 0.000 0.981 1136 S CB -0.664 62.605 63.200 0.114 0.000 0.818 1136 S HN 0.337 nan 8.310 nan 0.000 0.472 1137 T N 2.727 117.326 114.554 0.076 0.000 2.812 1137 T HA 0.175 4.511 4.350 -0.022 0.000 0.264 1137 T C 1.754 176.503 174.700 0.082 0.000 1.042 1137 T CA 1.348 63.483 62.100 0.058 0.000 1.140 1137 T CB -0.474 68.418 68.868 0.040 0.000 0.870 1137 T HN 0.382 nan 8.240 nan 0.000 0.445 1138 I N 1.003 121.636 120.570 0.106 0.000 2.127 1138 I HA -0.233 3.924 4.170 -0.022 0.000 0.241 1138 I C 2.637 178.909 176.117 0.258 0.000 1.075 1138 I CA 1.468 62.888 61.300 0.200 0.000 1.334 1138 I CB -0.338 37.724 38.000 0.103 0.000 1.040 1138 I HN 0.180 nan 8.210 nan 0.000 0.405 1139 K N 0.985 121.519 120.400 0.224 0.000 2.063 1139 K HA -0.257 4.050 4.320 -0.022 0.000 0.208 1139 K C 2.396 179.065 176.600 0.115 0.000 1.048 1139 K CA 1.591 57.997 56.287 0.197 0.000 0.928 1139 K CB -0.133 32.491 32.500 0.207 0.000 0.713 1139 K HN 0.131 nan 8.250 nan 0.000 0.442 1140 R N 0.858 121.408 120.500 0.083 0.000 2.083 1140 R HA -0.154 4.172 4.340 -0.022 0.000 0.237 1140 R C 2.045 178.341 176.300 -0.007 0.000 1.137 1140 R CA 1.920 58.039 56.100 0.031 0.000 0.951 1140 R CB -0.013 30.300 30.300 0.021 0.000 0.851 1140 R HN 0.125 nan 8.270 nan 0.000 0.434 1141 K N 0.052 120.433 120.400 -0.030 0.000 2.057 1141 K HA -0.150 4.157 4.320 -0.022 0.000 0.207 1141 K C 2.077 178.544 176.600 -0.222 0.000 1.049 1141 K CA 1.078 57.247 56.287 -0.195 0.000 0.931 1141 K CB -0.188 32.094 32.500 -0.363 0.000 0.714 1141 K HN 0.066 nan 8.250 nan 0.000 0.440 1142 L N 1.984 123.215 121.223 0.015 0.000 1.989 1142 L HA -0.224 4.103 4.340 -0.022 0.000 0.211 1142 L C 1.586 178.476 176.870 0.033 0.000 1.071 1142 L CA 1.919 56.837 54.840 0.131 0.000 0.749 1142 L CB -0.535 41.661 42.059 0.228 0.000 0.890 1142 L HN 0.167 nan 8.230 nan 0.000 0.431 1143 D N -1.092 119.323 120.400 0.025 0.000 2.182 1143 D HA -0.141 4.486 4.640 -0.022 0.000 0.201 1143 D C 1.615 177.907 176.300 -0.012 0.000 0.986 1143 D CA 1.682 55.686 54.000 0.006 0.000 0.847 1143 D CB -0.233 40.571 40.800 0.006 0.000 0.942 1143 D HN 0.502 nan 8.370 nan 0.000 0.467 1144 T N -2.860 111.674 114.554 -0.032 0.000 3.312 1144 T HA 0.401 4.737 4.350 -0.022 0.000 0.251 1144 T C 1.427 176.099 174.700 -0.047 0.000 1.012 1144 T CA 0.253 62.329 62.100 -0.039 0.000 0.925 1144 T CB 0.066 68.905 68.868 -0.048 0.000 1.049 1144 T HN 0.172 nan 8.240 nan 0.000 0.583 1145 G N 1.565 110.345 108.800 -0.034 0.000 2.187 1145 G HA2 -0.362 3.584 3.960 -0.022 0.000 0.261 1145 G HA3 -0.362 3.584 3.960 -0.022 0.000 0.261 1145 G C 0.509 175.387 174.900 -0.037 0.000 1.000 1145 G CA 0.604 45.695 45.100 -0.015 0.000 0.718 1145 G HN 0.619 nan 8.290 nan 0.000 0.519 1146 Q N -1.205 118.514 119.800 -0.136 0.000 2.444 1146 Q HA 0.209 4.536 4.340 -0.022 0.000 0.206 1146 Q C -0.250 175.601 176.000 -0.249 0.000 0.948 1146 Q CA 0.124 55.800 55.803 -0.212 0.000 0.946 1146 Q CB 0.101 28.654 28.738 -0.308 0.000 1.027 1146 Q HN 0.600 nan 8.270 nan 0.000 0.513 1147 Y N -0.821 119.505 120.300 0.043 0.000 2.331 1147 Y HA 0.130 4.679 4.550 -0.002 0.000 0.338 1147 Y C 0.907 176.834 175.900 0.045 0.000 0.992 1147 Y CA -0.659 57.472 58.100 0.051 0.000 1.121 1147 Y CB 1.651 40.145 38.460 0.056 0.000 1.184 1147 Y HN -0.146 nan 8.280 nan 0.000 0.469 1148 Q N 0.779 120.716 119.800 0.227 0.000 2.134 1148 Q HA 0.015 4.342 4.340 -0.022 0.000 0.195 1148 Q C 0.413 176.524 176.000 0.185 0.000 0.958 1148 Q CA 1.036 56.946 55.803 0.177 0.000 0.840 1148 Q CB 0.316 29.148 28.738 0.157 0.000 0.918 1148 Q HN 0.804 nan 8.270 nan 0.000 0.467 1149 E N -0.013 120.271 120.200 0.139 0.000 2.277 1149 E HA 0.243 4.580 4.350 -0.022 0.000 0.266 1149 E C -2.371 174.118 176.600 -0.184 0.000 0.901 1149 E CA -2.284 54.126 56.400 0.018 0.000 0.782 1149 E CB 2.236 32.047 29.700 0.185 0.000 1.228 1149 E HN -0.121 nan 8.360 nan 0.000 0.424 1150 P HA -0.052 nan 4.420 nan 0.000 0.220 1150 P C 0.406 177.475 177.300 -0.385 0.000 1.148 1150 P CA 1.031 63.798 63.100 -0.556 0.000 0.803 1150 P CB -0.039 31.145 31.700 -0.860 0.000 0.782 1151 W N 0.105 121.368 121.300 -0.062 0.000 2.421 1151 W HA -0.068 4.576 4.660 -0.027 0.000 0.270 1151 W C 2.347 178.860 176.519 -0.010 0.000 1.233 1151 W CA 0.439 57.779 57.345 -0.010 0.000 1.226 1151 W CB -0.892 28.567 29.460 -0.001 0.000 1.121 1151 W HN 0.083 nan 8.180 nan 0.000 0.579 1152 Q N -0.820 119.073 119.800 0.156 0.000 2.119 1152 Q HA -0.242 4.085 4.340 -0.022 0.000 0.201 1152 Q C 1.947 177.879 176.000 -0.113 0.000 0.972 1152 Q CA 1.645 57.528 55.803 0.133 0.000 0.847 1152 Q CB -0.602 28.302 28.738 0.277 0.000 0.903 1152 Q HN 0.457 nan 8.270 nan 0.000 0.433 1153 Y N 0.894 120.814 120.300 -0.632 0.000 2.114 1153 Y HA -0.245 4.288 4.550 -0.027 0.000 0.284 1153 Y C 2.031 177.744 175.900 -0.311 0.000 1.143 1153 Y CA 1.326 58.869 58.100 -0.929 0.000 1.135 1153 Y CB -0.380 37.587 38.460 -0.821 0.000 0.980 1153 Y HN -0.167 nan 8.280 nan 0.000 0.499 1154 V N 0.957 120.795 119.914 -0.127 0.000 2.332 1154 V HA -0.329 3.777 4.120 -0.022 0.000 0.248 1154 V C 2.121 178.267 176.094 0.087 0.000 1.055 1154 V CA 2.179 64.534 62.300 0.091 0.000 1.038 1154 V CB -0.799 31.294 31.823 0.451 0.000 0.651 1154 V HN 0.411 nan 8.190 nan 0.000 0.450 1155 D N 0.094 120.548 120.400 0.090 0.000 2.116 1155 D HA -0.194 4.432 4.640 -0.022 0.000 0.193 1155 D C 1.960 178.254 176.300 -0.011 0.000 0.998 1155 D CA 1.689 55.738 54.000 0.083 0.000 0.836 1155 D CB -0.365 40.492 40.800 0.096 0.000 0.951 1155 D HN 0.413 nan 8.370 nan 0.000 0.449 1156 D N -0.250 120.086 120.400 -0.107 0.000 2.117 1156 D HA -0.077 4.550 4.640 -0.022 0.000 0.198 1156 D C 2.304 178.380 176.300 -0.374 0.000 0.982 1156 D CA 0.284 54.198 54.000 -0.143 0.000 0.828 1156 D CB -0.142 40.643 40.800 -0.026 0.000 0.967 1156 D HN 0.041 nan 8.370 nan 0.000 0.464 1157 V N -0.189 119.327 119.914 -0.664 0.000 2.295 1157 V HA -0.222 3.885 4.120 -0.022 0.000 0.246 1157 V C 2.016 177.290 176.094 -1.366 0.000 1.049 1157 V CA 1.362 62.953 62.300 -1.182 0.000 1.024 1157 V CB -0.567 30.209 31.823 -1.745 0.000 0.648 1157 V HN 0.279 nan 8.190 nan 0.000 0.447 1158 W N -0.710 120.144 121.300 -0.744 0.000 2.467 1158 W HA 0.011 4.655 4.660 -0.027 0.000 0.275 1158 W C 2.126 178.524 176.519 -0.203 0.000 1.239 1158 W CA 0.747 57.858 57.345 -0.391 0.000 1.266 1158 W CB -0.523 28.904 29.460 -0.054 0.000 1.112 1158 W HN 0.176 nan 8.180 nan 0.000 0.576 1159 L N 0.616 121.817 121.223 -0.036 0.000 2.017 1159 L HA -0.198 4.129 4.340 -0.022 0.000 0.208 1159 L C 2.363 179.199 176.870 -0.056 0.000 1.073 1159 L CA 2.068 56.908 54.840 -0.001 0.000 0.745 1159 L CB -1.036 41.020 42.059 -0.005 0.000 0.894 1159 L HN 0.110 nan 8.230 nan 0.000 0.432 1160 M N -1.755 117.712 119.600 -0.221 0.000 2.080 1160 M HA -0.260 4.206 4.480 -0.022 0.000 0.260 1160 M C 2.106 178.335 176.300 -0.118 0.000 1.068 1160 M CA 1.971 57.160 55.300 -0.184 0.000 1.109 1160 M CB -0.197 32.180 32.600 -0.372 0.000 1.342 1160 M HN 0.256 nan 8.290 nan 0.000 0.405 1161 F N 1.083 120.764 119.950 -0.449 0.000 2.075 1161 F HA -0.182 4.336 4.527 -0.015 0.000 0.297 1161 F C 2.364 177.890 175.800 -0.456 0.000 1.113 1161 F CA 1.192 58.722 58.000 -0.783 0.000 1.218 1161 F CB -1.845 36.453 39.000 -1.171 0.000 0.984 1161 F HN 0.281 nan 8.300 nan 0.000 0.472 1162 N N 0.630 119.464 118.700 0.222 0.000 2.166 1162 N HA -0.165 4.562 4.740 -0.022 0.000 0.186 1162 N C 1.526 177.202 175.510 0.278 0.000 1.019 1162 N CA 1.049 54.353 53.050 0.423 0.000 0.856 1162 N CB -0.701 38.025 38.487 0.399 0.000 0.993 1162 N HN 0.252 nan 8.380 nan 0.000 0.426 1163 N N 1.280 120.082 118.700 0.171 0.000 2.069 1163 N HA -0.108 4.619 4.740 -0.022 0.000 0.191 1163 N C 1.658 177.292 175.510 0.207 0.000 1.031 1163 N CA 1.431 54.573 53.050 0.153 0.000 0.852 1163 N CB -0.495 38.066 38.487 0.122 0.000 1.018 1163 N HN 0.266 nan 8.380 nan 0.000 0.423 1164 A N 0.330 123.258 122.820 0.180 0.000 1.929 1164 A HA -0.091 4.215 4.320 -0.022 0.000 0.216 1164 A C 1.933 179.633 177.584 0.194 0.000 1.176 1164 A CA 0.793 52.947 52.037 0.196 0.000 0.628 1164 A CB -0.769 18.375 19.000 0.241 0.000 0.816 1164 A HN 0.346 nan 8.150 nan 0.000 0.444 1165 W N -0.608 120.731 121.300 0.065 0.000 2.402 1165 W HA -0.047 4.601 4.660 -0.020 0.000 0.286 1165 W C 1.913 178.553 176.519 0.201 0.000 1.221 1165 W CA 0.974 58.293 57.345 -0.043 0.000 1.257 1165 W CB -0.881 28.488 29.460 -0.152 0.000 1.120 1165 W HN 0.403 nan 8.180 nan 0.000 0.551 1166 L N -0.225 121.236 121.223 0.396 0.000 1.988 1166 L HA -0.202 4.125 4.340 -0.022 0.000 0.207 1166 L C 2.405 179.428 176.870 0.255 0.000 1.071 1166 L CA 1.989 57.001 54.840 0.287 0.000 0.744 1166 L CB -1.768 40.421 42.059 0.218 0.000 0.893 1166 L HN -0.015 nan 8.230 nan 0.000 0.433 1167 Y N 0.580 120.969 120.300 0.147 0.000 2.200 1167 Y HA -0.032 4.507 4.550 -0.018 0.000 0.290 1167 Y C 1.087 177.077 175.900 0.150 0.000 1.137 1167 Y CA 0.855 59.023 58.100 0.113 0.000 1.163 1167 Y CB -0.103 38.427 38.460 0.117 0.000 0.988 1167 Y HN 0.296 nan 8.280 nan 0.000 0.518 1168 N N 1.543 120.332 118.700 0.148 0.000 2.509 1168 N HA 0.172 4.898 4.740 -0.022 0.000 0.287 1168 N C -0.630 174.950 175.510 0.116 0.000 1.121 1168 N CA -0.430 52.668 53.050 0.080 0.000 0.977 1168 N CB 0.872 39.503 38.487 0.241 0.000 1.167 1168 N HN 0.213 nan 8.380 nan 0.000 0.476 1169 R N 0.313 120.796 120.500 -0.028 0.000 2.694 1169 R HA 0.003 4.330 4.340 -0.022 0.000 0.268 1169 R C 1.225 177.365 176.300 -0.268 0.000 1.061 1169 R CA -0.356 55.680 56.100 -0.107 0.000 1.133 1169 R CB 0.610 30.836 30.300 -0.124 0.000 1.020 1169 R HN 0.407 nan 8.270 nan 0.000 0.475 1170 K N 0.815 120.894 120.400 -0.536 0.000 2.280 1170 K HA -0.090 4.216 4.320 -0.022 0.000 0.202 1170 K C 1.691 177.978 176.600 -0.522 0.000 1.047 1170 K CA 1.908 57.557 56.287 -1.063 0.000 0.942 1170 K CB -0.600 31.475 32.500 -0.708 0.000 0.739 1170 K HN 0.858 nan 8.250 nan 0.000 0.457 1171 T N -1.398 112.996 114.554 -0.267 0.000 3.129 1171 T HA 0.101 4.438 4.350 -0.022 0.000 0.251 1171 T C 0.919 175.565 174.700 -0.090 0.000 1.117 1171 T CA 0.297 62.313 62.100 -0.140 0.000 1.034 1171 T CB -0.306 68.498 68.868 -0.106 0.000 0.968 1171 T HN 0.389 nan 8.240 nan 0.000 0.526 1172 S N 0.531 116.185 115.700 -0.077 0.000 2.632 1172 S HA 0.416 4.873 4.470 -0.022 0.000 0.271 1172 S C 1.232 175.795 174.600 -0.061 0.000 1.260 1172 S CA -1.034 57.135 58.200 -0.052 0.000 1.010 1172 S CB 2.046 65.230 63.200 -0.028 0.000 0.965 1172 S HN 0.358 nan 8.310 nan 0.000 0.534 1173 R N 0.391 120.787 120.500 -0.173 0.000 2.097 1173 R HA -0.119 4.208 4.340 -0.022 0.000 0.236 1173 R C 1.702 177.661 176.300 -0.568 0.000 1.135 1173 R CA 2.215 58.059 56.100 -0.427 0.000 0.934 1173 R CB -1.004 29.001 30.300 -0.492 0.000 0.846 1173 R HN 0.638 nan 8.270 nan 0.000 0.431 1174 V N 0.219 119.940 119.914 -0.322 0.000 2.427 1174 V HA -0.223 3.883 4.120 -0.022 0.000 0.248 1174 V C 2.036 178.214 176.094 0.140 0.000 1.051 1174 V CA 1.776 64.000 62.300 -0.126 0.000 1.048 1174 V CB -0.786 30.994 31.823 -0.071 0.000 0.666 1174 V HN 0.413 nan 8.190 nan 0.000 0.456 1175 Y N 1.349 121.680 120.300 0.052 0.000 2.128 1175 Y HA -0.310 4.228 4.550 -0.021 0.000 0.284 1175 Y C 2.528 178.551 175.900 0.204 0.000 1.154 1175 Y CA 2.091 60.296 58.100 0.175 0.000 1.149 1175 Y CB 0.025 38.592 38.460 0.177 0.000 0.976 1175 Y HN 0.129 nan 8.280 nan 0.000 0.505 1176 K N -0.668 119.961 120.400 0.382 0.000 2.103 1176 K HA -0.091 4.216 4.320 -0.022 0.000 0.204 1176 K C 1.676 178.456 176.600 0.301 0.000 1.052 1176 K CA 1.143 57.621 56.287 0.318 0.000 0.945 1176 K CB -0.404 32.225 32.500 0.215 0.000 0.722 1176 K HN 0.201 nan 8.250 nan 0.000 0.443 1177 F N 0.748 120.765 119.950 0.112 0.000 2.095 1177 F HA -0.290 4.223 4.527 -0.024 0.000 0.298 1177 F C 2.576 178.326 175.800 -0.082 0.000 1.104 1177 F CA 0.305 58.349 58.000 0.072 0.000 1.232 1177 F CB -1.365 37.748 39.000 0.189 0.000 0.987 1177 F HN 0.134 nan 8.300 nan 0.000 0.475 1178 C N -0.325 119.013 119.300 0.063 0.000 2.413 1178 C HA -0.188 4.259 4.460 -0.022 0.000 0.276 1178 C C 3.078 177.690 174.990 -0.629 0.000 1.248 1178 C CA 1.775 60.471 59.018 -0.537 0.000 1.742 1178 C CB -1.267 25.983 27.740 -0.816 0.000 2.017 1178 C HN 0.431 nan 8.230 nan 0.000 0.481 1179 S N 0.359 115.996 115.700 -0.104 0.000 2.382 1179 S HA -0.179 4.278 4.470 -0.022 0.000 0.228 1179 S C 1.816 176.385 174.600 -0.052 0.000 1.027 1179 S CA 1.834 60.107 58.200 0.122 0.000 0.991 1179 S CB -0.397 62.965 63.200 0.270 0.000 0.823 1179 S HN 0.693 nan 8.310 nan 0.000 0.469 1180 K N 1.959 122.329 120.400 -0.051 0.000 2.026 1180 K HA 0.036 4.342 4.320 -0.022 0.000 0.208 1180 K C 1.799 178.290 176.600 -0.183 0.000 1.048 1180 K CA 1.330 57.576 56.287 -0.068 0.000 0.929 1180 K CB -0.717 31.776 32.500 -0.012 0.000 0.713 1180 K HN 0.329 nan 8.250 nan 0.000 0.439 1181 L N -0.013 120.999 121.223 -0.352 0.000 2.083 1181 L HA -0.119 4.207 4.340 -0.022 0.000 0.209 1181 L C 2.498 179.050 176.870 -0.531 0.000 1.083 1181 L CA 1.269 55.853 54.840 -0.427 0.000 0.752 1181 L CB -0.748 40.951 42.059 -0.601 0.000 0.899 1181 L HN 0.285 nan 8.230 nan 0.000 0.433 1182 A N 0.009 122.263 122.820 -0.943 0.000 1.933 1182 A HA -0.210 4.097 4.320 -0.022 0.000 0.218 1182 A C 2.173 179.710 177.584 -0.077 0.000 1.175 1182 A CA 1.568 53.125 52.037 -0.800 0.000 0.628 1182 A CB -0.383 18.238 19.000 -0.632 0.000 0.814 1182 A HN 0.445 nan 8.150 nan 0.000 0.444 1183 E N -0.354 119.817 120.200 -0.047 0.000 2.031 1183 E HA -0.140 4.196 4.350 -0.022 0.000 0.193 1183 E C 2.016 178.653 176.600 0.061 0.000 0.994 1183 E CA 1.418 57.847 56.400 0.048 0.000 0.800 1183 E CB -0.324 29.393 29.700 0.028 0.000 0.752 1183 E HN 0.389 nan 8.360 nan 0.000 0.447 1184 V N 1.055 120.986 119.914 0.028 0.000 2.332 1184 V HA -0.267 3.840 4.120 -0.022 0.000 0.248 1184 V C 1.997 178.167 176.094 0.127 0.000 1.055 1184 V CA 1.851 64.185 62.300 0.057 0.000 1.038 1184 V CB -0.535 31.308 31.823 0.033 0.000 0.651 1184 V HN 0.246 nan 8.190 nan 0.000 0.450 1185 F N 0.831 120.800 119.950 0.031 0.000 2.075 1185 F HA -0.196 4.320 4.527 -0.019 0.000 0.297 1185 F C 2.538 178.442 175.800 0.173 0.000 1.113 1185 F CA 2.143 60.212 58.000 0.115 0.000 1.218 1185 F CB -0.105 39.004 39.000 0.182 0.000 0.984 1185 F HN 0.139 nan 8.300 nan 0.000 0.472 1186 E N -0.377 119.974 120.200 0.252 0.000 2.097 1186 E HA -0.369 3.968 4.350 -0.022 0.000 0.196 1186 E C 2.403 179.025 176.600 0.036 0.000 1.000 1186 E CA 1.745 58.254 56.400 0.181 0.000 0.804 1186 E CB -0.425 29.440 29.700 0.275 0.000 0.740 1186 E HN 0.673 nan 8.360 nan 0.000 0.454 1187 Q N 1.110 120.928 119.800 0.031 0.000 2.079 1187 Q HA -0.198 4.128 4.340 -0.022 0.000 0.200 1187 Q C 1.874 177.847 176.000 -0.046 0.000 0.974 1187 Q CA 1.469 57.273 55.803 0.003 0.000 0.840 1187 Q CB -0.483 28.265 28.738 0.017 0.000 0.898 1187 Q HN 0.194 nan 8.270 nan 0.000 0.430 1188 E N -0.240 119.909 120.200 -0.086 0.000 2.072 1188 E HA -0.045 4.292 4.350 -0.022 0.000 0.190 1188 E C 1.968 178.446 176.600 -0.203 0.000 0.982 1188 E CA 1.013 57.342 56.400 -0.120 0.000 0.803 1188 E CB -0.107 29.538 29.700 -0.092 0.000 0.755 1188 E HN 0.561 nan 8.360 nan 0.000 0.453 1189 I N 1.984 122.328 120.570 -0.376 0.000 2.546 1189 I HA -0.165 3.992 4.170 -0.022 0.000 0.255 1189 I C 1.294 177.287 176.117 -0.207 0.000 1.163 1189 I CA 1.028 62.078 61.300 -0.416 0.000 1.457 1189 I CB -0.139 37.376 38.000 -0.810 0.000 1.092 1189 I HN -0.131 nan 8.210 nan 0.000 0.434 1190 D N 1.304 121.632 120.400 -0.119 0.000 2.084 1190 D HA -0.109 4.518 4.640 -0.022 0.000 0.194 1190 D C -0.555 175.720 176.300 -0.041 0.000 0.990 1190 D CA 1.876 55.852 54.000 -0.040 0.000 0.826 1190 D CB -1.724 39.075 40.800 -0.001 0.000 0.971 1190 D HN 0.317 nan 8.370 nan 0.000 0.453 1191 P HA 0.016 nan 4.420 nan 0.000 0.231 1191 P C 1.546 178.811 177.300 -0.058 0.000 1.168 1191 P CA 0.520 63.597 63.100 -0.039 0.000 0.779 1191 P CB 0.287 31.968 31.700 -0.031 0.000 0.844 1192 V N -0.293 119.563 119.914 -0.096 0.000 2.667 1192 V HA -0.150 3.957 4.120 -0.022 0.000 0.252 1192 V C 2.606 178.607 176.094 -0.155 0.000 1.065 1192 V CA 1.338 63.564 62.300 -0.122 0.000 1.083 1192 V CB -1.023 30.708 31.823 -0.153 0.000 0.692 1192 V HN 0.027 nan 8.190 nan 0.000 0.468 1193 M N 0.037 119.538 119.600 -0.165 0.000 2.156 1193 M HA -0.114 4.353 4.480 -0.022 0.000 0.264 1193 M C 2.654 178.929 176.300 -0.042 0.000 1.067 1193 M CA 2.112 57.309 55.300 -0.171 0.000 1.131 1193 M CB -1.497 31.019 32.600 -0.140 0.000 1.368 1193 M HN 0.559 nan 8.290 nan 0.000 0.416 1194 Q N 0.681 120.474 119.800 -0.012 0.000 2.045 1194 Q HA -0.163 4.164 4.340 -0.022 0.000 0.206 1194 Q C 2.052 178.063 176.000 0.018 0.000 0.991 1194 Q CA 2.649 58.463 55.803 0.018 0.000 0.851 1194 Q CB -1.798 26.948 28.738 0.012 0.000 0.911 1194 Q HN 0.755 nan 8.270 nan 0.000 0.418 1195 S N -1.014 114.684 115.700 -0.004 0.000 2.653 1195 S HA 0.367 4.823 4.470 -0.022 0.000 0.233 1195 S C 0.613 175.232 174.600 0.033 0.000 0.970 1195 S CA 0.333 58.536 58.200 0.006 0.000 0.947 1195 S CB -0.439 62.753 63.200 -0.013 0.000 0.771 1195 S HN 0.505 nan 8.310 nan 0.000 0.538 1196 L N 0.000 121.255 121.223 0.054 0.000 2.949 1196 L HA 0.000 4.327 4.340 -0.022 0.000 0.249 1196 L CA 0.000 54.940 54.840 0.166 0.000 0.813 1196 L CB 0.000 42.085 42.059 0.043 0.000 0.961 1196 L HN 0.000 nan 8.230 nan 0.000 0.502