REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3i3j_1_D DATA FIRST_RESID 1048 DATA SEQUENCE IFKPEELRQA LMPTLEALYR QDPESLPFRQ PVDPQLLGIP DYFDIVKSPM DATA SEQUENCE DLSTIKRKLD TGQYQEPWQY VDDIWLMFNN AWLYNRKTSR VYKYCSKLSE DATA SEQUENCE VFEQEIDPVM QSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1048 I HA 0.000 nan 4.170 nan 0.000 0.288 1048 I C 0.000 175.907 176.117 -0.350 0.000 1.063 1048 I CA 0.000 61.175 61.300 -0.208 0.000 1.566 1048 I CB 0.000 37.955 38.000 -0.076 0.000 1.214 1049 F N 4.487 124.452 119.950 0.026 0.000 2.388 1049 F HA 0.692 5.219 4.527 -0.000 0.000 0.358 1049 F C 0.936 176.740 175.800 0.008 0.000 1.122 1049 F CA -0.705 57.304 58.000 0.016 0.000 1.056 1049 F CB 1.579 40.587 39.000 0.014 0.000 1.155 1049 F HN 0.940 nan 8.300 nan 0.000 0.461 1050 K N 4.213 124.700 120.400 0.145 0.000 2.447 1050 K HA 0.186 4.506 4.320 -0.000 0.000 0.281 1050 K C -2.206 174.451 176.600 0.094 0.000 1.031 1050 K CA -1.297 55.043 56.287 0.089 0.000 1.019 1050 K CB -0.601 31.930 32.500 0.051 0.000 0.918 1050 K HN 0.411 nan 8.250 nan 0.000 0.476 1051 P HA -0.221 nan 4.420 nan 0.000 0.217 1051 P C 0.980 178.292 177.300 0.021 0.000 1.148 1051 P CA 1.292 64.415 63.100 0.040 0.000 0.828 1051 P CB 0.432 32.144 31.700 0.020 0.000 0.783 1052 E N -0.234 119.977 120.200 0.019 0.000 2.158 1052 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 1052 E C 2.273 178.878 176.600 0.009 0.000 0.982 1052 E CA 1.541 57.945 56.400 0.006 0.000 0.823 1052 E CB -0.841 28.862 29.700 0.004 0.000 0.766 1052 E HN 0.215 nan 8.360 nan 0.000 0.468 1053 E N 0.871 121.090 120.200 0.032 0.000 2.110 1053 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 1053 E C 2.062 178.679 176.600 0.027 0.000 0.988 1053 E CA 1.324 57.751 56.400 0.044 0.000 0.804 1053 E CB -0.845 28.907 29.700 0.088 0.000 0.745 1053 E HN 0.339 nan 8.360 nan 0.000 0.458 1054 L N -0.802 120.432 121.223 0.018 0.000 2.005 1054 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 1054 L C 3.065 179.872 176.870 -0.105 0.000 1.072 1054 L CA 1.799 56.600 54.840 -0.066 0.000 0.744 1054 L CB -0.299 41.713 42.059 -0.078 0.000 0.895 1054 L HN 0.343 nan 8.230 nan 0.000 0.433 1055 R N -0.718 119.740 120.500 -0.070 0.000 2.096 1055 R HA -0.253 4.086 4.340 -0.000 0.000 0.240 1055 R C 2.422 178.673 176.300 -0.083 0.000 1.139 1055 R CA 2.224 58.277 56.100 -0.079 0.000 0.952 1055 R CB -0.279 29.995 30.300 -0.043 0.000 0.854 1055 R HN 0.199 nan 8.270 nan 0.000 0.436 1056 Q N -0.856 118.911 119.800 -0.054 0.000 2.124 1056 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 1056 Q C 1.994 177.961 176.000 -0.055 0.000 0.977 1056 Q CA 1.389 57.166 55.803 -0.044 0.000 0.850 1056 Q CB -0.072 28.652 28.738 -0.023 0.000 0.901 1056 Q HN 0.664 nan 8.270 nan 0.000 0.429 1057 A N -0.459 122.319 122.820 -0.069 0.000 1.935 1057 A HA 0.127 4.447 4.320 -0.000 0.000 0.214 1057 A C 2.044 179.556 177.584 -0.120 0.000 1.178 1057 A CA 1.124 53.117 52.037 -0.074 0.000 0.640 1057 A CB -0.247 18.717 19.000 -0.061 0.000 0.825 1057 A HN 0.521 nan 8.150 nan 0.000 0.447 1058 L N -1.758 119.341 121.223 -0.205 0.000 2.249 1058 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 1058 L C 2.580 179.297 176.870 -0.255 0.000 1.090 1058 L CA 0.857 55.488 54.840 -0.348 0.000 0.802 1058 L CB -0.385 41.232 42.059 -0.737 0.000 0.947 1058 L HN 0.387 nan 8.230 nan 0.000 0.453 1059 M N 1.152 120.649 119.600 -0.172 0.000 2.082 1059 M HA -0.113 4.367 4.480 -0.000 0.000 0.258 1059 M C -0.742 175.542 176.300 -0.026 0.000 1.069 1059 M CA 2.243 57.491 55.300 -0.087 0.000 1.102 1059 M CB -1.183 31.377 32.600 -0.067 0.000 1.336 1059 M HN -0.079 nan 8.290 nan 0.000 0.404 1060 P HA -0.128 nan 4.420 nan 0.000 0.216 1060 P C 1.501 178.824 177.300 0.039 0.000 1.150 1060 P CA 2.278 65.379 63.100 0.002 0.000 0.837 1060 P CB -0.669 31.025 31.700 -0.010 0.000 0.786 1061 T N -2.797 111.788 114.554 0.052 0.000 2.867 1061 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 1061 T C 1.718 176.561 174.700 0.238 0.000 1.057 1061 T CA 0.765 62.942 62.100 0.129 0.000 1.136 1061 T CB -1.099 67.851 68.868 0.137 0.000 0.874 1061 T HN -0.072 nan 8.240 nan 0.000 0.466 1062 L N 1.178 122.540 121.223 0.232 0.000 2.109 1062 L HA 0.197 4.537 4.340 -0.000 0.000 0.207 1062 L C 2.458 179.438 176.870 0.183 0.000 1.086 1062 L CA 1.625 56.612 54.840 0.244 0.000 0.760 1062 L CB -0.694 41.503 42.059 0.230 0.000 0.910 1062 L HN 0.297 nan 8.230 nan 0.000 0.437 1063 E N -0.436 119.834 120.200 0.117 0.000 2.106 1063 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 1063 E C 2.186 178.864 176.600 0.130 0.000 0.984 1063 E CA 1.037 57.496 56.400 0.099 0.000 0.806 1063 E CB -0.266 29.457 29.700 0.038 0.000 0.750 1063 E HN 0.634 nan 8.360 nan 0.000 0.458 1064 A N 1.177 124.064 122.820 0.111 0.000 1.933 1064 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 1064 A C 2.164 179.809 177.584 0.103 0.000 1.175 1064 A CA 1.070 53.163 52.037 0.094 0.000 0.628 1064 A CB -0.553 18.495 19.000 0.081 0.000 0.814 1064 A HN 0.132 nan 8.150 nan 0.000 0.444 1065 L N -2.710 118.593 121.223 0.132 0.000 2.072 1065 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 1065 L C 2.573 179.486 176.870 0.073 0.000 1.079 1065 L CA 1.554 56.446 54.840 0.087 0.000 0.752 1065 L CB -0.690 41.412 42.059 0.071 0.000 0.906 1065 L HN 0.502 nan 8.230 nan 0.000 0.436 1066 Y N 0.978 121.292 120.300 0.024 0.000 2.224 1066 Y HA -0.195 4.355 4.550 -0.000 0.000 0.289 1066 Y C 2.522 178.431 175.900 0.015 0.000 1.146 1066 Y CA 1.462 59.576 58.100 0.023 0.000 1.182 1066 Y CB 0.036 38.512 38.460 0.026 0.000 0.983 1066 Y HN 0.006 nan 8.280 nan 0.000 0.524 1067 R N -0.095 120.513 120.500 0.179 0.000 2.313 1067 R HA -0.008 4.332 4.340 -0.000 0.000 0.199 1067 R C 0.047 176.366 176.300 0.032 0.000 0.958 1067 R CA 0.002 56.164 56.100 0.105 0.000 1.047 1067 R CB 0.038 30.392 30.300 0.089 0.000 0.955 1067 R HN 0.164 nan 8.270 nan 0.000 0.481 1068 Q N 1.664 121.464 119.800 0.000 0.000 2.324 1068 Q HA 0.023 4.363 4.340 -0.000 0.000 0.257 1068 Q C -1.070 174.876 176.000 -0.089 0.000 1.080 1068 Q CA 0.517 56.292 55.803 -0.047 0.000 0.907 1068 Q CB 1.027 29.726 28.738 -0.065 0.000 1.274 1068 Q HN 0.094 nan 8.270 nan 0.000 0.434 1069 D N 3.363 123.714 120.400 -0.083 0.000 2.308 1069 D HA 0.336 4.976 4.640 -0.000 0.000 0.242 1069 D C -1.779 174.439 176.300 -0.137 0.000 1.059 1069 D CA -1.750 52.190 54.000 -0.100 0.000 0.830 1069 D CB 1.404 42.176 40.800 -0.046 0.000 1.161 1069 D HN 0.170 nan 8.370 nan 0.000 0.494 1070 P HA 0.149 nan 4.420 nan 0.000 0.261 1070 P C 0.485 177.501 177.300 -0.473 0.000 1.268 1070 P CA 0.134 63.084 63.100 -0.249 0.000 0.833 1070 P CB 0.554 32.159 31.700 -0.159 0.000 1.231 1071 E N 0.747 120.576 120.200 -0.619 0.000 2.085 1071 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 1071 E C 2.048 178.595 176.600 -0.089 0.000 0.994 1071 E CA 1.990 57.968 56.400 -0.704 0.000 0.801 1071 E CB -0.705 28.761 29.700 -0.391 0.000 0.743 1071 E HN 0.360 nan 8.360 nan 0.000 0.453 1072 S N 0.113 115.777 115.700 -0.060 0.000 2.515 1072 S HA -0.018 4.451 4.470 -0.000 0.000 0.231 1072 S C 1.886 176.531 174.600 0.074 0.000 0.987 1072 S CA 0.193 58.428 58.200 0.058 0.000 0.936 1072 S CB -0.351 62.767 63.200 -0.138 0.000 0.766 1072 S HN 0.167 nan 8.310 nan 0.000 0.528 1073 L N 1.399 122.622 121.223 0.001 0.000 2.021 1073 L HA -0.079 4.261 4.340 -0.000 0.000 0.215 1073 L C -0.695 176.134 176.870 -0.069 0.000 1.074 1073 L CA 1.578 56.398 54.840 -0.033 0.000 0.760 1073 L CB -1.798 40.267 42.059 0.009 0.000 0.889 1073 L HN 0.313 nan 8.230 nan 0.000 0.433 1074 P HA -0.096 nan 4.420 nan 0.000 0.237 1074 P C 0.645 177.572 177.300 -0.621 0.000 1.178 1074 P CA 1.176 64.019 63.100 -0.427 0.000 0.766 1074 P CB 0.008 31.329 31.700 -0.630 0.000 0.876 1075 F N -1.796 118.103 119.950 -0.086 0.000 2.654 1075 F HA 0.326 4.853 4.527 -0.000 0.000 0.303 1075 F C 1.848 177.564 175.800 -0.139 0.000 1.099 1075 F CA -0.201 57.734 58.000 -0.108 0.000 1.270 1075 F CB 0.026 38.961 39.000 -0.108 0.000 1.024 1075 F HN -0.249 nan 8.300 nan 0.000 0.548 1076 R N 0.430 120.901 120.500 -0.048 0.000 2.246 1076 R HA 0.095 4.435 4.340 -0.000 0.000 0.199 1076 R C 0.425 176.748 176.300 0.039 0.000 0.984 1076 R CA 0.449 56.498 56.100 -0.085 0.000 1.015 1076 R CB 0.195 30.372 30.300 -0.205 0.000 0.930 1076 R HN 0.224 nan 8.270 nan 0.000 0.475 1077 Q N 0.332 120.131 119.800 -0.002 0.000 2.421 1077 Q HA 0.444 4.784 4.340 -0.000 0.000 0.280 1077 Q C -3.063 172.924 176.000 -0.022 0.000 1.085 1077 Q CA -3.015 52.790 55.803 0.003 0.000 0.807 1077 Q CB 1.468 30.198 28.738 -0.014 0.000 1.405 1077 Q HN -0.253 nan 8.270 nan 0.000 0.419 1078 P HA 0.043 nan 4.420 nan 0.000 0.267 1078 P C -0.345 176.909 177.300 -0.077 0.000 1.200 1078 P CA -0.241 62.855 63.100 -0.007 0.000 0.772 1078 P CB 0.441 32.159 31.700 0.030 0.000 0.855 1079 V N 2.850 122.676 119.914 -0.146 0.000 2.572 1079 V HA 0.057 4.177 4.120 -0.000 0.000 0.291 1079 V C 0.600 176.525 176.094 -0.282 0.000 1.039 1079 V CA 0.628 62.713 62.300 -0.359 0.000 1.055 1079 V CB 0.453 31.776 31.823 -0.833 0.000 0.969 1079 V HN 0.526 nan 8.190 nan 0.000 0.482 1080 D N 6.558 126.799 120.400 -0.266 0.000 2.462 1080 D HA 0.372 5.012 4.640 -0.000 0.000 0.249 1080 D C -1.834 174.325 176.300 -0.234 0.000 1.117 1080 D CA -2.141 51.758 54.000 -0.169 0.000 0.900 1080 D CB 2.071 42.819 40.800 -0.087 0.000 1.039 1080 D HN 0.186 nan 8.370 nan 0.000 0.516 1081 P HA -0.171 nan 4.420 nan 0.000 0.220 1081 P C 1.379 178.596 177.300 -0.138 0.000 1.148 1081 P CA 0.849 63.766 63.100 -0.304 0.000 0.803 1081 P CB 0.298 31.751 31.700 -0.411 0.000 0.782 1082 Q N -0.340 119.415 119.800 -0.075 0.000 1.975 1082 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 1082 Q C 2.087 178.061 176.000 -0.044 0.000 0.990 1082 Q CA 1.540 57.324 55.803 -0.031 0.000 0.845 1082 Q CB -1.634 27.104 28.738 0.000 0.000 0.913 1082 Q HN 0.096 nan 8.270 nan 0.000 0.420 1083 L N 0.308 121.499 121.223 -0.054 0.000 2.017 1083 L HA 0.107 4.447 4.340 -0.000 0.000 0.208 1083 L C 2.606 179.437 176.870 -0.065 0.000 1.073 1083 L CA 1.850 56.658 54.840 -0.053 0.000 0.745 1083 L CB -0.971 41.054 42.059 -0.056 0.000 0.894 1083 L HN 0.450 nan 8.230 nan 0.000 0.432 1084 L N -0.794 120.370 121.223 -0.098 0.000 2.465 1084 L HA 0.082 4.422 4.340 -0.000 0.000 0.224 1084 L C 1.226 178.053 176.870 -0.072 0.000 1.145 1084 L CA 0.578 55.357 54.840 -0.101 0.000 0.834 1084 L CB -0.735 41.229 42.059 -0.158 0.000 0.944 1084 L HN 0.539 nan 8.230 nan 0.000 0.451 1085 G N 1.986 110.749 108.800 -0.062 0.000 2.272 1085 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.280 1085 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.280 1085 G C 0.277 175.164 174.900 -0.021 0.000 1.067 1085 G CA 0.442 45.522 45.100 -0.034 0.000 0.902 1085 G HN 0.565 nan 8.290 nan 0.000 0.500 1086 I N -3.545 117.000 120.570 -0.043 0.000 2.862 1086 I HA 0.389 4.559 4.170 -0.000 0.000 0.285 1086 I C -1.493 174.616 176.117 -0.014 0.000 1.339 1086 I CA -2.659 58.646 61.300 0.008 0.000 1.002 1086 I CB 1.393 39.414 38.000 0.035 0.000 1.618 1086 I HN -0.121 nan 8.210 nan 0.000 0.593 1087 P HA -0.195 nan 4.420 nan 0.000 0.217 1087 P C 1.008 178.331 177.300 0.037 0.000 1.148 1087 P CA 1.489 64.597 63.100 0.013 0.000 0.828 1087 P CB 0.026 31.745 31.700 0.032 0.000 0.783 1088 D N -2.096 118.352 120.400 0.080 0.000 2.363 1088 D HA -0.169 4.471 4.640 -0.000 0.000 0.226 1088 D C 1.706 178.067 176.300 0.101 0.000 1.020 1088 D CA 0.079 54.146 54.000 0.111 0.000 0.892 1088 D CB -1.214 39.674 40.800 0.146 0.000 0.900 1088 D HN 0.184 nan 8.370 nan 0.000 0.531 1089 Y N 0.846 121.035 120.300 -0.185 0.000 2.114 1089 Y HA -0.213 4.336 4.550 -0.000 0.000 0.282 1089 Y C 1.409 177.153 175.900 -0.260 0.000 1.165 1089 Y CA 1.711 59.523 58.100 -0.481 0.000 1.148 1089 Y CB -0.346 37.609 38.460 -0.841 0.000 0.972 1089 Y HN -0.127 nan 8.280 nan 0.000 0.504 1090 F N 0.260 120.197 119.950 -0.022 0.000 2.661 1090 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 1090 F C 1.891 177.651 175.800 -0.067 0.000 1.137 1090 F CA 0.691 58.650 58.000 -0.068 0.000 1.454 1090 F CB -0.641 38.375 39.000 0.027 0.000 1.103 1090 F HN 0.104 nan 8.300 nan 0.000 0.577 1091 D N -0.044 120.427 120.400 0.119 0.000 2.183 1091 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 1091 D C 2.376 178.704 176.300 0.046 0.000 0.969 1091 D CA 1.072 55.121 54.000 0.081 0.000 0.842 1091 D CB 0.118 40.966 40.800 0.079 0.000 0.957 1091 D HN 0.139 nan 8.370 nan 0.000 0.484 1092 I N 0.196 120.772 120.570 0.010 0.000 2.556 1092 I HA -0.007 4.163 4.170 -0.000 0.000 0.251 1092 I C 0.817 176.896 176.117 -0.063 0.000 1.105 1092 I CA 0.492 61.798 61.300 0.011 0.000 1.436 1092 I CB -0.516 37.556 38.000 0.120 0.000 1.139 1092 I HN -0.244 nan 8.210 nan 0.000 0.438 1093 V N 3.773 123.541 119.914 -0.242 0.000 2.320 1093 V HA 0.195 4.314 4.120 -0.000 0.000 0.265 1093 V C 1.251 177.318 176.094 -0.045 0.000 1.048 1093 V CA -0.368 61.784 62.300 -0.246 0.000 0.865 1093 V CB 1.163 32.565 31.823 -0.701 0.000 1.043 1093 V HN 0.189 nan 8.190 nan 0.000 0.474 1094 K N 1.906 122.305 120.400 -0.002 0.000 2.243 1094 K HA 0.142 4.462 4.320 -0.000 0.000 0.201 1094 K C 0.633 177.240 176.600 0.012 0.000 1.051 1094 K CA 0.467 56.763 56.287 0.015 0.000 0.970 1094 K CB 0.389 32.897 32.500 0.014 0.000 0.755 1094 K HN 0.554 nan 8.250 nan 0.000 0.465 1095 S N 2.450 118.167 115.700 0.029 0.000 2.252 1095 S HA 0.327 4.797 4.470 -0.000 0.000 0.187 1095 S C -2.696 171.944 174.600 0.067 0.000 1.587 1095 S CA -1.261 56.959 58.200 0.033 0.000 1.215 1095 S CB 1.672 64.891 63.200 0.032 0.000 1.085 1095 S HN -0.055 nan 8.310 nan 0.000 0.466 1096 P HA 0.302 nan 4.420 nan 0.000 0.266 1096 P C -0.450 176.915 177.300 0.108 0.000 1.195 1096 P CA -0.143 63.074 63.100 0.195 0.000 0.768 1096 P CB 0.364 32.252 31.700 0.313 0.000 0.838 1097 M N 2.779 122.435 119.600 0.093 0.000 2.520 1097 M HA 0.476 4.956 4.480 -0.000 0.000 0.283 1097 M C -1.872 174.447 176.300 0.032 0.000 1.237 1097 M CA -0.514 54.806 55.300 0.033 0.000 0.885 1097 M CB 2.133 34.720 32.600 -0.022 0.000 1.727 1097 M HN 0.498 nan 8.290 nan 0.000 0.468 1098 D N 2.203 122.609 120.400 0.011 0.000 2.665 1098 D HA 0.233 4.873 4.640 -0.000 0.000 0.287 1098 D C -0.290 176.020 176.300 0.017 0.000 1.266 1098 D CA -0.540 53.478 54.000 0.030 0.000 0.830 1098 D CB 0.631 41.462 40.800 0.051 0.000 1.356 1098 D HN 0.655 nan 8.370 nan 0.000 0.437 1099 L N 0.519 121.773 121.223 0.052 0.000 2.083 1099 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 1099 L C 2.748 179.715 176.870 0.162 0.000 1.083 1099 L CA 2.087 56.986 54.840 0.098 0.000 0.752 1099 L CB -0.578 41.572 42.059 0.150 0.000 0.899 1099 L HN 0.567 nan 8.230 nan 0.000 0.433 1100 S N -1.533 114.263 115.700 0.161 0.000 2.368 1100 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 1100 S C 1.964 176.607 174.600 0.072 0.000 1.029 1100 S CA 1.528 59.808 58.200 0.133 0.000 0.988 1100 S CB -0.753 62.517 63.200 0.116 0.000 0.838 1100 S HN 0.325 nan 8.310 nan 0.000 0.462 1101 T N 2.975 117.562 114.554 0.055 0.000 2.720 1101 T HA 0.051 4.401 4.350 -0.000 0.000 0.268 1101 T C 1.737 176.461 174.700 0.041 0.000 1.037 1101 T CA 1.678 63.796 62.100 0.030 0.000 1.144 1101 T CB -0.551 68.331 68.868 0.023 0.000 0.864 1101 T HN 0.418 nan 8.240 nan 0.000 0.444 1102 I N 0.887 121.505 120.570 0.079 0.000 2.226 1102 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 1102 I C 2.547 178.781 176.117 0.194 0.000 1.100 1102 I CA 1.246 62.651 61.300 0.174 0.000 1.374 1102 I CB -0.324 37.757 38.000 0.134 0.000 1.057 1102 I HN 0.174 nan 8.210 nan 0.000 0.413 1103 K N 1.542 122.018 120.400 0.127 0.000 2.032 1103 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 1103 K C 2.251 178.868 176.600 0.029 0.000 1.048 1103 K CA 1.594 57.929 56.287 0.079 0.000 0.927 1103 K CB -0.289 32.231 32.500 0.033 0.000 0.712 1103 K HN 0.051 nan 8.250 nan 0.000 0.441 1104 R N 0.548 121.052 120.500 0.007 0.000 2.080 1104 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 1104 R C 2.099 178.353 176.300 -0.076 0.000 1.137 1104 R CA 2.199 58.280 56.100 -0.031 0.000 0.943 1104 R CB -0.135 30.147 30.300 -0.030 0.000 0.846 1104 R HN 0.187 nan 8.270 nan 0.000 0.431 1105 K N 0.050 120.377 120.400 -0.123 0.000 2.103 1105 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 1105 K C 2.006 178.415 176.600 -0.318 0.000 1.048 1105 K CA 1.129 57.219 56.287 -0.328 0.000 0.930 1105 K CB -0.210 31.925 32.500 -0.609 0.000 0.716 1105 K HN 0.105 nan 8.250 nan 0.000 0.444 1106 L N 1.704 122.890 121.223 -0.061 0.000 2.093 1106 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 1106 L C 1.439 178.300 176.870 -0.014 0.000 1.085 1106 L CA 1.872 56.755 54.840 0.070 0.000 0.755 1106 L CB -0.376 41.767 42.059 0.140 0.000 0.904 1106 L HN 0.111 nan 8.230 nan 0.000 0.435 1107 D N -1.234 119.146 120.400 -0.033 0.000 2.149 1107 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 1107 D C 1.897 178.167 176.300 -0.049 0.000 0.972 1107 D CA 1.757 55.734 54.000 -0.039 0.000 0.835 1107 D CB -0.147 40.630 40.800 -0.037 0.000 0.966 1107 D HN 0.468 nan 8.370 nan 0.000 0.476 1108 T N -2.790 111.721 114.554 -0.072 0.000 3.148 1108 T HA 0.311 4.661 4.350 -0.000 0.000 0.253 1108 T C 1.516 176.169 174.700 -0.079 0.000 1.134 1108 T CA 0.534 62.590 62.100 -0.074 0.000 1.051 1108 T CB 0.146 68.963 68.868 -0.085 0.000 0.959 1108 T HN 0.196 nan 8.240 nan 0.000 0.525 1109 G N 1.489 110.240 108.800 -0.080 0.000 2.176 1109 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.252 1109 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.252 1109 G C 0.417 175.259 174.900 -0.096 0.000 1.024 1109 G CA 0.433 45.496 45.100 -0.061 0.000 0.755 1109 G HN 0.607 nan 8.290 nan 0.000 0.507 1110 Q N -1.248 118.431 119.800 -0.202 0.000 2.444 1110 Q HA 0.167 4.506 4.340 -0.000 0.000 0.206 1110 Q C -0.135 175.681 176.000 -0.307 0.000 0.948 1110 Q CA 0.238 55.882 55.803 -0.264 0.000 0.946 1110 Q CB 0.096 28.631 28.738 -0.338 0.000 1.027 1110 Q HN 0.601 nan 8.270 nan 0.000 0.513 1111 Y N 0.514 120.766 120.300 -0.081 0.000 2.335 1111 Y HA 0.158 4.708 4.550 -0.000 0.000 0.339 1111 Y C 0.754 176.578 175.900 -0.127 0.000 0.987 1111 Y CA -0.851 57.169 58.100 -0.133 0.000 1.140 1111 Y CB 1.350 39.727 38.460 -0.139 0.000 1.173 1111 Y HN 0.041 nan 8.280 nan 0.000 0.486 1112 Q N 1.629 121.441 119.800 0.019 0.000 2.302 1112 Q HA 0.094 4.434 4.340 -0.000 0.000 0.202 1112 Q C -0.387 175.625 176.000 0.021 0.000 0.936 1112 Q CA 0.793 56.618 55.803 0.037 0.000 0.886 1112 Q CB 0.684 29.456 28.738 0.057 0.000 0.986 1112 Q HN 0.722 nan 8.270 nan 0.000 0.487 1113 E N -0.142 119.947 120.200 -0.186 0.000 2.383 1113 E HA 0.206 4.556 4.350 -0.000 0.000 0.275 1113 E C -2.282 173.982 176.600 -0.559 0.000 0.918 1113 E CA -2.115 54.074 56.400 -0.352 0.000 0.764 1113 E CB 2.225 31.870 29.700 -0.090 0.000 1.252 1113 E HN -0.267 nan 8.360 nan 0.000 0.449 1114 P HA -0.215 nan 4.420 nan 0.000 0.216 1114 P C 1.287 178.484 177.300 -0.173 0.000 1.157 1114 P CA 1.516 64.413 63.100 -0.339 0.000 0.880 1114 P CB -0.158 31.378 31.700 -0.274 0.000 0.791 1115 W N 0.379 121.652 121.300 -0.045 0.000 2.364 1115 W HA -0.155 4.504 4.660 -0.000 0.000 0.281 1115 W C 1.353 177.872 176.519 0.000 0.000 1.219 1115 W CA 0.829 58.182 57.345 0.013 0.000 1.220 1115 W CB -1.632 27.844 29.460 0.026 0.000 1.127 1115 W HN 0.123 nan 8.180 nan 0.000 0.556 1116 Q N 0.211 119.464 119.800 -0.911 0.000 2.124 1116 Q HA -0.242 4.097 4.340 -0.000 0.000 0.202 1116 Q C 2.223 177.925 176.000 -0.496 0.000 0.977 1116 Q CA 2.196 57.524 55.803 -0.793 0.000 0.850 1116 Q CB -0.731 27.526 28.738 -0.801 0.000 0.901 1116 Q HN 0.436 nan 8.270 nan 0.000 0.429 1117 Y N 0.801 120.582 120.300 -0.865 0.000 2.133 1117 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 1117 Y C 2.064 177.749 175.900 -0.358 0.000 1.134 1117 Y CA 1.185 58.690 58.100 -0.991 0.000 1.133 1117 Y CB -0.401 37.532 38.460 -0.879 0.000 0.987 1117 Y HN -0.184 nan 8.280 nan 0.000 0.502 1118 V N 1.012 120.819 119.914 -0.178 0.000 2.324 1118 V HA -0.346 3.774 4.120 -0.000 0.000 0.250 1118 V C 2.047 178.174 176.094 0.055 0.000 1.060 1118 V CA 2.309 64.626 62.300 0.028 0.000 1.042 1118 V CB -0.786 31.249 31.823 0.352 0.000 0.650 1118 V HN 0.400 nan 8.190 nan 0.000 0.450 1119 D N -0.206 120.247 120.400 0.088 0.000 2.123 1119 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 1119 D C 1.969 178.271 176.300 0.003 0.000 0.992 1119 D CA 1.328 55.412 54.000 0.140 0.000 0.833 1119 D CB -0.329 40.608 40.800 0.228 0.000 0.954 1119 D HN 0.416 nan 8.370 nan 0.000 0.455 1120 D N -0.102 120.216 120.400 -0.138 0.000 2.117 1120 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 1120 D C 2.207 178.263 176.300 -0.407 0.000 0.982 1120 D CA 0.248 54.139 54.000 -0.182 0.000 0.828 1120 D CB -0.097 40.651 40.800 -0.086 0.000 0.967 1120 D HN 0.140 nan 8.370 nan 0.000 0.464 1121 I N -0.233 119.916 120.570 -0.703 0.000 2.151 1121 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 1121 I C 2.263 177.607 176.117 -1.289 0.000 1.080 1121 I CA 1.131 61.702 61.300 -1.215 0.000 1.339 1121 I CB -1.172 35.779 38.000 -1.748 0.000 1.039 1121 I HN 0.190 nan 8.210 nan 0.000 0.409 1122 W N 0.377 121.299 121.300 -0.630 0.000 2.402 1122 W HA -0.151 4.509 4.660 -0.000 0.000 0.286 1122 W C 2.428 178.821 176.519 -0.210 0.000 1.221 1122 W CA 0.218 57.380 57.345 -0.305 0.000 1.257 1122 W CB -0.550 28.887 29.460 -0.038 0.000 1.120 1122 W HN 0.078 nan 8.180 nan 0.000 0.551 1123 L N 0.622 121.835 121.223 -0.018 0.000 2.017 1123 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 1123 L C 2.353 179.173 176.870 -0.082 0.000 1.073 1123 L CA 2.087 56.925 54.840 -0.004 0.000 0.745 1123 L CB -1.029 41.025 42.059 -0.008 0.000 0.894 1123 L HN 0.128 nan 8.230 nan 0.000 0.432 1124 M N -1.711 117.730 119.600 -0.264 0.000 2.080 1124 M HA -0.252 4.228 4.480 -0.000 0.000 0.260 1124 M C 2.150 178.319 176.300 -0.219 0.000 1.068 1124 M CA 1.993 57.141 55.300 -0.253 0.000 1.109 1124 M CB -0.240 32.100 32.600 -0.433 0.000 1.342 1124 M HN 0.244 nan 8.290 nan 0.000 0.405 1125 F N 1.304 120.963 119.950 -0.485 0.000 2.095 1125 F HA -0.228 4.298 4.527 -0.000 0.000 0.298 1125 F C 2.378 177.776 175.800 -0.670 0.000 1.104 1125 F CA 1.284 58.769 58.000 -0.858 0.000 1.232 1125 F CB -1.811 36.511 39.000 -1.130 0.000 0.987 1125 F HN 0.321 nan 8.300 nan 0.000 0.475 1126 N N 0.465 119.192 118.700 0.044 0.000 2.223 1126 N HA -0.157 4.582 4.740 -0.000 0.000 0.185 1126 N C 1.526 177.153 175.510 0.195 0.000 1.016 1126 N CA 0.991 54.204 53.050 0.271 0.000 0.863 1126 N CB -0.570 38.111 38.487 0.323 0.000 0.983 1126 N HN 0.276 nan 8.380 nan 0.000 0.429 1127 N N 1.327 120.094 118.700 0.113 0.000 2.084 1127 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 1127 N C 1.718 177.344 175.510 0.194 0.000 1.030 1127 N CA 1.245 54.375 53.050 0.133 0.000 0.849 1127 N CB -0.489 38.070 38.487 0.119 0.000 1.012 1127 N HN 0.225 nan 8.380 nan 0.000 0.423 1128 A N 0.621 123.530 122.820 0.148 0.000 1.873 1128 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 1128 A C 1.924 179.625 177.584 0.196 0.000 1.186 1128 A CA 1.014 53.159 52.037 0.181 0.000 0.616 1128 A CB -0.920 18.196 19.000 0.193 0.000 0.823 1128 A HN 0.347 nan 8.150 nan 0.000 0.442 1129 W N -0.536 120.802 121.300 0.064 0.000 2.374 1129 W HA -0.089 4.571 4.660 -0.000 0.000 0.288 1129 W C 2.002 178.640 176.519 0.200 0.000 1.218 1129 W CA 1.144 58.456 57.345 -0.055 0.000 1.245 1129 W CB -1.103 28.273 29.460 -0.139 0.000 1.126 1129 W HN 0.422 nan 8.180 nan 0.000 0.545 1130 L N -0.536 120.927 121.223 0.399 0.000 2.023 1130 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 1130 L C 2.382 179.413 176.870 0.269 0.000 1.073 1130 L CA 1.932 56.950 54.840 0.296 0.000 0.745 1130 L CB -1.553 40.642 42.059 0.227 0.000 0.900 1130 L HN -0.022 nan 8.230 nan 0.000 0.435 1131 Y N 0.249 120.649 120.300 0.166 0.000 2.337 1131 Y HA 0.088 4.638 4.550 -0.000 0.000 0.293 1131 Y C 0.819 176.819 175.900 0.166 0.000 1.123 1131 Y CA 0.377 58.556 58.100 0.131 0.000 1.201 1131 Y CB 0.060 38.602 38.460 0.136 0.000 1.011 1131 Y HN 0.256 nan 8.280 nan 0.000 0.545 1132 N N 0.867 119.697 118.700 0.217 0.000 2.456 1132 N HA 0.122 4.862 4.740 -0.000 0.000 0.288 1132 N C -0.594 175.028 175.510 0.186 0.000 1.059 1132 N CA -0.391 52.755 53.050 0.160 0.000 0.946 1132 N CB 1.249 39.913 38.487 0.296 0.000 1.150 1132 N HN -0.088 nan 8.380 nan 0.000 0.479 1133 R N 1.044 121.553 120.500 0.015 0.000 2.640 1133 R HA -0.021 4.319 4.340 -0.000 0.000 0.270 1133 R C 1.734 177.906 176.300 -0.213 0.000 1.024 1133 R CA -0.249 55.807 56.100 -0.073 0.000 1.085 1133 R CB -0.130 30.113 30.300 -0.095 0.000 0.963 1133 R HN 0.727 nan 8.270 nan 0.000 0.426 1134 K N 0.461 120.550 120.400 -0.518 0.000 2.360 1134 K HA -0.150 4.170 4.320 -0.000 0.000 0.201 1134 K C 1.083 177.324 176.600 -0.598 0.000 1.046 1134 K CA 1.986 57.552 56.287 -1.201 0.000 0.945 1134 K CB -0.047 31.944 32.500 -0.849 0.000 0.750 1134 K HN 0.685 nan 8.250 nan 0.000 0.464 1135 T N -1.220 113.164 114.554 -0.284 0.000 3.086 1135 T HA 0.057 4.407 4.350 -0.000 0.000 0.250 1135 T C 0.776 175.431 174.700 -0.074 0.000 1.074 1135 T CA -0.169 61.846 62.100 -0.141 0.000 0.988 1135 T CB 0.040 68.846 68.868 -0.104 0.000 0.988 1135 T HN 0.285 nan 8.240 nan 0.000 0.530 1136 S N 0.653 116.324 115.700 -0.050 0.000 2.617 1136 S HA 0.380 4.850 4.470 -0.000 0.000 0.269 1136 S C 1.284 175.875 174.600 -0.014 0.000 1.292 1136 S CA -0.960 57.230 58.200 -0.016 0.000 1.010 1136 S CB 1.852 65.063 63.200 0.018 0.000 0.944 1136 S HN 0.375 nan 8.310 nan 0.000 0.536 1137 R N 0.737 121.167 120.500 -0.118 0.000 2.080 1137 R HA -0.092 4.248 4.340 -0.000 0.000 0.236 1137 R C 1.834 177.895 176.300 -0.398 0.000 1.137 1137 R CA 1.972 57.879 56.100 -0.321 0.000 0.943 1137 R CB -0.965 29.075 30.300 -0.434 0.000 0.846 1137 R HN 0.661 nan 8.270 nan 0.000 0.431 1138 V N 0.445 120.225 119.914 -0.224 0.000 2.332 1138 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 1138 V C 2.077 178.284 176.094 0.188 0.000 1.055 1138 V CA 2.077 64.335 62.300 -0.071 0.000 1.038 1138 V CB -0.833 30.954 31.823 -0.060 0.000 0.651 1138 V HN 0.424 nan 8.190 nan 0.000 0.450 1139 Y N 1.079 121.444 120.300 0.108 0.000 2.114 1139 Y HA -0.337 4.213 4.550 -0.000 0.000 0.282 1139 Y C 2.557 178.626 175.900 0.282 0.000 1.165 1139 Y CA 2.222 60.471 58.100 0.247 0.000 1.148 1139 Y CB -0.021 38.567 38.460 0.213 0.000 0.972 1139 Y HN 0.139 nan 8.280 nan 0.000 0.504 1140 K N -0.940 119.718 120.400 0.430 0.000 2.057 1140 K HA -0.151 4.168 4.320 -0.000 0.000 0.206 1140 K C 1.781 178.606 176.600 0.375 0.000 1.050 1140 K CA 1.456 57.965 56.287 0.369 0.000 0.935 1140 K CB -0.594 32.060 32.500 0.257 0.000 0.715 1140 K HN 0.280 nan 8.250 nan 0.000 0.439 1141 Y N 0.565 120.969 120.300 0.174 0.000 2.114 1141 Y HA -0.339 4.211 4.550 -0.000 0.000 0.282 1141 Y C 2.658 178.588 175.900 0.051 0.000 1.165 1141 Y CA 0.313 58.503 58.100 0.150 0.000 1.148 1141 Y CB -1.298 37.311 38.460 0.248 0.000 0.972 1141 Y HN 0.207 nan 8.280 nan 0.000 0.504 1142 C N -0.459 118.984 119.300 0.238 0.000 2.413 1142 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 1142 C C 2.968 177.730 174.990 -0.380 0.000 1.236 1142 C CA 1.793 60.649 59.018 -0.270 0.000 1.735 1142 C CB -1.274 26.232 27.740 -0.389 0.000 2.031 1142 C HN 0.561 nan 8.230 nan 0.000 0.474 1143 S N 0.560 116.308 115.700 0.081 0.000 2.370 1143 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 1143 S C 1.810 176.401 174.600 -0.015 0.000 1.033 1143 S CA 2.002 60.319 58.200 0.196 0.000 1.011 1143 S CB -0.460 62.900 63.200 0.267 0.000 0.852 1143 S HN 0.724 nan 8.310 nan 0.000 0.457 1144 K N 1.854 122.252 120.400 -0.005 0.000 2.032 1144 K HA 0.019 4.339 4.320 -0.000 0.000 0.209 1144 K C 1.869 178.386 176.600 -0.139 0.000 1.048 1144 K CA 1.323 57.589 56.287 -0.036 0.000 0.927 1144 K CB -0.765 31.736 32.500 0.002 0.000 0.712 1144 K HN 0.312 nan 8.250 nan 0.000 0.441 1145 L N 0.552 121.617 121.223 -0.262 0.000 2.012 1145 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 1145 L C 2.589 179.199 176.870 -0.433 0.000 1.073 1145 L CA 1.790 56.439 54.840 -0.319 0.000 0.748 1145 L CB -0.921 40.890 42.059 -0.413 0.000 0.891 1145 L HN 0.420 nan 8.230 nan 0.000 0.431 1146 S N 0.030 115.158 115.700 -0.953 0.000 2.372 1146 S HA -0.281 4.189 4.470 -0.000 0.000 0.227 1146 S C 1.774 176.290 174.600 -0.140 0.000 1.044 1146 S CA 2.094 59.800 58.200 -0.825 0.000 1.050 1146 S CB -0.201 62.673 63.200 -0.543 0.000 0.901 1146 S HN 0.503 nan 8.310 nan 0.000 0.447 1147 E N -0.107 120.052 120.200 -0.069 0.000 2.072 1147 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 1147 E C 2.232 178.860 176.600 0.046 0.000 0.985 1147 E CA 1.287 57.705 56.400 0.030 0.000 0.801 1147 E CB -0.244 29.470 29.700 0.023 0.000 0.750 1147 E HN 0.420 nan 8.360 nan 0.000 0.452 1148 V N 1.104 121.033 119.914 0.025 0.000 2.295 1148 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 1148 V C 2.000 178.157 176.094 0.105 0.000 1.049 1148 V CA 1.706 64.036 62.300 0.050 0.000 1.024 1148 V CB -0.491 31.354 31.823 0.036 0.000 0.648 1148 V HN 0.224 nan 8.190 nan 0.000 0.447 1149 F N 1.247 121.188 119.950 -0.016 0.000 2.095 1149 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 1149 F C 2.453 178.294 175.800 0.068 0.000 1.104 1149 F CA 2.153 60.165 58.000 0.020 0.000 1.232 1149 F CB -0.370 38.634 39.000 0.008 0.000 0.987 1149 F HN 0.223 nan 8.300 nan 0.000 0.475 1150 E N -0.651 119.631 120.200 0.136 0.000 2.085 1150 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 1150 E C 2.162 178.758 176.600 -0.007 0.000 0.994 1150 E CA 1.764 58.220 56.400 0.092 0.000 0.801 1150 E CB -0.345 29.475 29.700 0.201 0.000 0.743 1150 E HN 0.421 nan 8.360 nan 0.000 0.453 1151 Q N 0.252 120.053 119.800 0.003 0.000 2.119 1151 Q HA -0.147 4.193 4.340 -0.000 0.000 0.201 1151 Q C 2.044 178.012 176.000 -0.052 0.000 0.972 1151 Q CA 1.092 56.888 55.803 -0.011 0.000 0.847 1151 Q CB -0.209 28.533 28.738 0.007 0.000 0.903 1151 Q HN 0.366 nan 8.270 nan 0.000 0.433 1152 E N -0.036 120.107 120.200 -0.094 0.000 2.046 1152 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 1152 E C 2.011 178.500 176.600 -0.185 0.000 0.982 1152 E CA 0.825 57.155 56.400 -0.117 0.000 0.800 1152 E CB -0.285 29.359 29.700 -0.094 0.000 0.756 1152 E HN 0.378 nan 8.360 nan 0.000 0.449 1153 I N 1.913 122.265 120.570 -0.363 0.000 2.439 1153 I HA -0.175 3.994 4.170 -0.000 0.000 0.251 1153 I C 1.325 177.349 176.117 -0.155 0.000 1.139 1153 I CA 1.122 62.199 61.300 -0.372 0.000 1.438 1153 I CB -0.178 37.365 38.000 -0.763 0.000 1.085 1153 I HN -0.125 nan 8.210 nan 0.000 0.427 1154 D N 0.964 121.301 120.400 -0.104 0.000 2.103 1154 D HA -0.154 4.486 4.640 -0.000 0.000 0.190 1154 D C -0.454 175.834 176.300 -0.020 0.000 0.997 1154 D CA 1.943 55.923 54.000 -0.033 0.000 0.833 1154 D CB -1.753 39.041 40.800 -0.011 0.000 0.961 1154 D HN 0.267 nan 8.370 nan 0.000 0.447 1155 P HA -0.060 nan 4.420 nan 0.000 0.218 1155 P C 1.652 178.946 177.300 -0.010 0.000 1.149 1155 P CA 0.584 63.677 63.100 -0.012 0.000 0.817 1155 P CB 0.147 31.838 31.700 -0.015 0.000 0.785 1156 V N -0.774 119.124 119.914 -0.026 0.000 2.358 1156 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 1156 V C 2.386 178.476 176.094 -0.006 0.000 1.047 1156 V CA 1.630 63.916 62.300 -0.024 0.000 1.035 1156 V CB -1.035 30.759 31.823 -0.047 0.000 0.658 1156 V HN 0.080 nan 8.190 nan 0.000 0.452 1157 M N -0.549 119.051 119.600 0.000 0.000 2.159 1157 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 1157 M C 2.234 178.562 176.300 0.047 0.000 1.063 1157 M CA 1.611 56.928 55.300 0.029 0.000 1.110 1157 M CB -1.239 31.387 32.600 0.043 0.000 1.374 1157 M HN 0.445 nan 8.290 nan 0.000 0.411 1158 Q N -0.473 119.348 119.800 0.035 0.000 2.084 1158 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 1158 Q C 2.053 178.082 176.000 0.049 0.000 0.978 1158 Q CA 1.799 57.626 55.803 0.041 0.000 0.844 1158 Q CB -0.265 28.489 28.738 0.027 0.000 0.898 1158 Q HN 0.463 nan 8.270 nan 0.000 0.426 1159 S N 0.362 116.086 115.700 0.041 0.000 2.507 1159 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 1159 S C 0.916 175.565 174.600 0.081 0.000 0.988 1159 S CA 0.518 58.747 58.200 0.047 0.000 0.944 1159 S CB 0.006 63.224 63.200 0.030 0.000 0.762 1159 S HN 0.161 nan 8.310 nan 0.000 0.526 1160 L N 0.000 121.286 121.223 0.105 0.000 2.949 1160 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1160 L CA 0.000 54.963 54.840 0.204 0.000 0.813 1160 L CB 0.000 42.141 42.059 0.136 0.000 0.961 1160 L HN 0.000 nan 8.230 nan 0.000 0.502