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_L 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 0.000 175.906 176.117 -0.352 0.000 1.063 1048 I CA 0.000 61.176 61.300 -0.207 0.000 1.566 1048 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 1049 F N 4.455 124.421 119.950 0.025 0.000 2.388 1049 F HA 0.694 5.221 4.527 0.000 0.000 0.358 1049 F C 0.932 176.736 175.800 0.007 0.000 1.122 1049 F CA -0.705 57.304 58.000 0.015 0.000 1.056 1049 F CB 1.594 40.602 39.000 0.013 0.000 1.155 1049 F HN 0.941 nan 8.300 nan 0.000 0.461 1050 K N 4.195 124.681 120.400 0.144 0.000 2.447 1050 K HA 0.190 4.510 4.320 0.000 0.000 0.281 1050 K C -2.210 174.446 176.600 0.093 0.000 1.031 1050 K CA -1.304 55.036 56.287 0.088 0.000 1.019 1050 K CB -0.595 31.935 32.500 0.051 0.000 0.918 1050 K HN 0.414 nan 8.250 nan 0.000 0.476 1051 P HA -0.204 nan 4.420 nan 0.000 0.217 1051 P C 1.578 178.890 177.300 0.020 0.000 1.148 1051 P CA 2.016 65.139 63.100 0.038 0.000 0.828 1051 P CB 0.323 32.035 31.700 0.019 0.000 0.783 1052 E N -0.363 119.848 120.200 0.018 0.000 2.158 1052 E HA -0.091 4.259 4.350 0.000 0.000 0.191 1052 E C 2.067 178.672 176.600 0.009 0.000 0.982 1052 E CA 1.498 57.902 56.400 0.005 0.000 0.823 1052 E CB -1.696 28.007 29.700 0.004 0.000 0.766 1052 E HN 0.406 nan 8.360 nan 0.000 0.468 1053 E N 0.216 120.436 120.200 0.032 0.000 2.110 1053 E HA 0.028 4.378 4.350 0.000 0.000 0.193 1053 E C 2.125 178.742 176.600 0.029 0.000 0.988 1053 E CA 1.316 57.743 56.400 0.045 0.000 0.804 1053 E CB -0.607 29.145 29.700 0.088 0.000 0.745 1053 E HN 0.359 nan 8.360 nan 0.000 0.458 1054 L N 0.370 121.606 121.223 0.021 0.000 2.005 1054 L HA 0.034 4.374 4.340 0.000 0.000 0.207 1054 L C 2.635 179.444 176.870 -0.103 0.000 1.072 1054 L CA 2.294 57.097 54.840 -0.062 0.000 0.744 1054 L CB -0.665 41.352 42.059 -0.070 0.000 0.895 1054 L HN 0.382 nan 8.230 nan 0.000 0.433 1055 R N -0.979 119.480 120.500 -0.069 0.000 2.096 1055 R HA -0.261 4.079 4.340 0.000 0.000 0.240 1055 R C 2.367 178.617 176.300 -0.083 0.000 1.139 1055 R CA 2.137 58.189 56.100 -0.080 0.000 0.952 1055 R CB -0.247 30.026 30.300 -0.045 0.000 0.854 1055 R HN 0.475 nan 8.270 nan 0.000 0.436 1056 Q N -0.960 118.807 119.800 -0.054 0.000 2.119 1056 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 1056 Q C 1.859 177.827 176.000 -0.054 0.000 0.972 1056 Q CA 1.662 57.439 55.803 -0.043 0.000 0.847 1056 Q CB 0.028 28.753 28.738 -0.022 0.000 0.903 1056 Q HN 0.493 nan 8.270 nan 0.000 0.433 1057 A N -0.228 122.552 122.820 -0.067 0.000 1.930 1057 A HA -0.032 4.288 4.320 0.000 0.000 0.215 1057 A C 1.826 179.341 177.584 -0.115 0.000 1.176 1057 A CA 0.723 52.717 52.037 -0.071 0.000 0.632 1057 A CB -0.249 18.716 19.000 -0.058 0.000 0.819 1057 A HN 0.352 nan 8.150 nan 0.000 0.445 1058 L N -1.786 119.318 121.223 -0.200 0.000 2.249 1058 L HA 0.003 4.343 4.340 0.000 0.000 0.207 1058 L C 2.577 179.299 176.870 -0.246 0.000 1.090 1058 L CA 0.844 55.483 54.840 -0.336 0.000 0.802 1058 L CB -0.394 41.230 42.059 -0.725 0.000 0.947 1058 L HN 0.384 nan 8.230 nan 0.000 0.453 1059 M N 1.171 120.670 119.600 -0.169 0.000 2.106 1059 M HA -0.120 4.360 4.480 0.000 0.000 0.259 1059 M C -0.742 175.543 176.300 -0.025 0.000 1.068 1059 M CA 2.267 57.516 55.300 -0.086 0.000 1.100 1059 M CB -1.191 31.369 32.600 -0.067 0.000 1.351 1059 M HN -0.076 nan 8.290 nan 0.000 0.404 1060 P HA -0.125 nan 4.420 nan 0.000 0.216 1060 P C 1.520 178.844 177.300 0.040 0.000 1.150 1060 P CA 2.308 65.410 63.100 0.003 0.000 0.837 1060 P CB -0.667 31.028 31.700 -0.009 0.000 0.786 1061 T N -2.704 111.883 114.554 0.056 0.000 2.867 1061 T HA -0.119 4.231 4.350 0.000 0.000 0.268 1061 T C 1.724 176.567 174.700 0.238 0.000 1.057 1061 T CA 0.793 62.972 62.100 0.132 0.000 1.136 1061 T CB -1.119 67.836 68.868 0.145 0.000 0.874 1061 T HN -0.070 nan 8.240 nan 0.000 0.466 1062 L N 1.117 122.480 121.223 0.233 0.000 2.156 1062 L HA 0.200 4.540 4.340 0.000 0.000 0.208 1062 L C 2.446 179.421 176.870 0.176 0.000 1.095 1062 L CA 1.606 56.590 54.840 0.240 0.000 0.770 1062 L CB -0.646 41.551 42.059 0.229 0.000 0.914 1062 L HN 0.297 nan 8.230 nan 0.000 0.439 1063 E N -0.479 119.788 120.200 0.113 0.000 2.106 1063 E HA -0.172 4.178 4.350 0.000 0.000 0.192 1063 E C 2.196 178.872 176.600 0.126 0.000 0.984 1063 E CA 0.988 57.445 56.400 0.095 0.000 0.806 1063 E CB -0.248 29.473 29.700 0.035 0.000 0.750 1063 E HN 0.634 nan 8.360 nan 0.000 0.458 1064 A N 1.222 124.106 122.820 0.108 0.000 1.902 1064 A HA -0.173 4.147 4.320 0.000 0.000 0.217 1064 A C 2.166 179.810 177.584 0.101 0.000 1.181 1064 A CA 1.077 53.169 52.037 0.092 0.000 0.623 1064 A CB -0.576 18.472 19.000 0.080 0.000 0.818 1064 A HN 0.132 nan 8.150 nan 0.000 0.443 1065 L N -2.667 118.634 121.223 0.130 0.000 2.056 1065 L HA -0.168 4.172 4.340 0.000 0.000 0.207 1065 L C 2.586 179.501 176.870 0.074 0.000 1.078 1065 L CA 1.660 56.552 54.840 0.086 0.000 0.749 1065 L CB -0.714 41.389 42.059 0.073 0.000 0.901 1065 L HN 0.508 nan 8.230 nan 0.000 0.433 1066 Y N 0.945 121.258 120.300 0.021 0.000 2.224 1066 Y HA -0.200 4.350 4.550 0.000 0.000 0.289 1066 Y C 2.525 178.432 175.900 0.013 0.000 1.146 1066 Y CA 1.469 59.581 58.100 0.020 0.000 1.182 1066 Y CB 0.024 38.498 38.460 0.023 0.000 0.983 1066 Y HN 0.012 nan 8.280 nan 0.000 0.524 1067 R N -0.115 120.492 120.500 0.178 0.000 2.313 1067 R HA -0.007 4.333 4.340 0.000 0.000 0.199 1067 R C 0.057 176.375 176.300 0.030 0.000 0.958 1067 R CA -0.008 56.155 56.100 0.104 0.000 1.047 1067 R CB 0.041 30.395 30.300 0.089 0.000 0.955 1067 R HN 0.159 nan 8.270 nan 0.000 0.481 1068 Q N 1.671 121.470 119.800 -0.001 0.000 2.324 1068 Q HA 0.021 4.361 4.340 0.000 0.000 0.257 1068 Q C -1.081 174.865 176.000 -0.091 0.000 1.080 1068 Q CA 0.536 56.310 55.803 -0.049 0.000 0.907 1068 Q CB 1.004 29.703 28.738 -0.066 0.000 1.274 1068 Q HN 0.097 nan 8.270 nan 0.000 0.434 1069 D N 3.393 123.743 120.400 -0.084 0.000 2.391 1069 D HA 0.338 4.978 4.640 0.000 0.000 0.245 1069 D C -1.780 174.439 176.300 -0.134 0.000 1.069 1069 D CA -1.729 52.211 54.000 -0.101 0.000 0.831 1069 D CB 1.388 42.160 40.800 -0.047 0.000 1.204 1069 D HN 0.174 nan 8.370 nan 0.000 0.503 1070 P HA 0.154 nan 4.420 nan 0.000 0.261 1070 P C 0.519 177.538 177.300 -0.469 0.000 1.268 1070 P CA 0.110 63.065 63.100 -0.242 0.000 0.833 1070 P CB 0.558 32.167 31.700 -0.152 0.000 1.231 1071 E N 0.728 120.555 120.200 -0.623 0.000 2.130 1071 E HA -0.178 4.172 4.350 0.000 0.000 0.196 1071 E C 2.024 178.557 176.600 -0.112 0.000 0.998 1071 E CA 1.988 57.960 56.400 -0.713 0.000 0.806 1071 E CB -0.691 28.773 29.700 -0.394 0.000 0.738 1071 E HN 0.366 nan 8.360 nan 0.000 0.459 1072 S N -0.044 115.612 115.700 -0.073 0.000 2.522 1072 S HA 0.003 4.473 4.470 0.000 0.000 0.227 1072 S C 1.866 176.504 174.600 0.064 0.000 0.986 1072 S CA 0.116 58.343 58.200 0.045 0.000 0.929 1072 S CB -0.300 62.816 63.200 -0.141 0.000 0.769 1072 S HN 0.170 nan 8.310 nan 0.000 0.529 1073 L N 1.413 122.634 121.223 -0.005 0.000 2.021 1073 L HA -0.070 4.270 4.340 0.000 0.000 0.215 1073 L C -0.705 176.121 176.870 -0.073 0.000 1.074 1073 L CA 1.577 56.394 54.840 -0.038 0.000 0.760 1073 L CB -1.770 40.292 42.059 0.005 0.000 0.889 1073 L HN 0.311 nan 8.230 nan 0.000 0.433 1074 P HA -0.101 nan 4.420 nan 0.000 0.237 1074 P C 0.613 177.552 177.300 -0.601 0.000 1.178 1074 P CA 1.209 64.052 63.100 -0.428 0.000 0.766 1074 P CB -0.003 31.312 31.700 -0.642 0.000 0.876 1075 F N -1.922 117.973 119.950 -0.092 0.000 2.683 1075 F HA 0.331 4.858 4.527 0.000 0.000 0.306 1075 F C 1.844 177.561 175.800 -0.139 0.000 1.102 1075 F CA -0.235 57.699 58.000 -0.111 0.000 1.244 1075 F CB 0.065 39.000 39.000 -0.108 0.000 1.029 1075 F HN -0.256 nan 8.300 nan 0.000 0.545 1076 R N 0.459 120.930 120.500 -0.047 0.000 2.246 1076 R HA 0.092 4.432 4.340 0.000 0.000 0.199 1076 R C 0.451 176.773 176.300 0.037 0.000 0.984 1076 R CA 0.474 56.524 56.100 -0.085 0.000 1.015 1076 R CB 0.185 30.356 30.300 -0.214 0.000 0.930 1076 R HN 0.224 nan 8.270 nan 0.000 0.475 1077 Q N 0.318 120.116 119.800 -0.004 0.000 2.421 1077 Q HA 0.444 4.784 4.340 0.000 0.000 0.280 1077 Q C -3.059 172.927 176.000 -0.023 0.000 1.085 1077 Q CA -3.004 52.800 55.803 0.002 0.000 0.807 1077 Q CB 1.469 30.198 28.738 -0.015 0.000 1.405 1077 Q HN -0.258 nan 8.270 nan 0.000 0.419 1078 P HA 0.037 nan 4.420 nan 0.000 0.267 1078 P C -0.371 176.884 177.300 -0.075 0.000 1.200 1078 P CA -0.205 62.892 63.100 -0.005 0.000 0.772 1078 P CB 0.457 32.176 31.700 0.032 0.000 0.855 1079 V N 2.981 122.809 119.914 -0.144 0.000 2.572 1079 V HA 0.052 4.172 4.120 0.000 0.000 0.291 1079 V C 0.610 176.537 176.094 -0.278 0.000 1.039 1079 V CA 0.650 62.737 62.300 -0.356 0.000 1.055 1079 V CB 0.480 31.803 31.823 -0.833 0.000 0.969 1079 V HN 0.524 nan 8.190 nan 0.000 0.482 1080 D N 6.550 126.792 120.400 -0.264 0.000 2.462 1080 D HA 0.370 5.010 4.640 0.000 0.000 0.249 1080 D C -1.790 174.374 176.300 -0.226 0.000 1.117 1080 D CA -2.143 51.760 54.000 -0.163 0.000 0.900 1080 D CB 2.015 42.765 40.800 -0.083 0.000 1.039 1080 D HN 0.188 nan 8.370 nan 0.000 0.516 1081 P HA -0.143 nan 4.420 nan 0.000 0.218 1081 P C 1.461 178.686 177.300 -0.125 0.000 1.148 1081 P CA 1.547 64.477 63.100 -0.285 0.000 0.822 1081 P CB 0.325 31.802 31.700 -0.371 0.000 0.784 1082 Q N -0.206 119.557 119.800 -0.062 0.000 2.002 1082 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 1082 Q C 2.171 178.148 176.000 -0.038 0.000 0.988 1082 Q CA 1.799 57.588 55.803 -0.023 0.000 0.843 1082 Q CB -1.827 26.915 28.738 0.007 0.000 0.908 1082 Q HN 0.111 nan 8.270 nan 0.000 0.420 1083 L N 0.095 121.288 121.223 -0.050 0.000 2.027 1083 L HA 0.012 4.352 4.340 0.000 0.000 0.206 1083 L C 2.548 179.380 176.870 -0.063 0.000 1.074 1083 L CA 1.621 56.431 54.840 -0.050 0.000 0.745 1083 L CB -0.726 41.302 42.059 -0.053 0.000 0.898 1083 L HN 0.522 nan 8.230 nan 0.000 0.433 1084 L N -0.650 120.515 121.223 -0.096 0.000 2.465 1084 L HA 0.050 4.390 4.340 0.000 0.000 0.224 1084 L C 1.231 178.059 176.870 -0.071 0.000 1.145 1084 L CA 0.613 55.393 54.840 -0.101 0.000 0.834 1084 L CB -0.812 41.151 42.059 -0.160 0.000 0.944 1084 L HN 0.552 nan 8.230 nan 0.000 0.451 1085 G N 1.931 110.695 108.800 -0.059 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 0.276 175.165 174.900 -0.019 0.000 1.067 1085 G CA 0.440 45.521 45.100 -0.032 0.000 0.902 1085 G HN 0.572 nan 8.290 nan 0.000 0.500 1086 I N -3.531 117.016 120.570 -0.039 0.000 2.862 1086 I HA 0.393 4.563 4.170 0.000 0.000 0.285 1086 I C -1.537 174.578 176.117 -0.004 0.000 1.339 1086 I CA -2.667 58.640 61.300 0.012 0.000 1.002 1086 I CB 1.417 39.440 38.000 0.037 0.000 1.618 1086 I HN -0.122 nan 8.210 nan 0.000 0.593 1087 P HA -0.185 nan 4.420 nan 0.000 0.218 1087 P C 0.993 178.322 177.300 0.049 0.000 1.148 1087 P CA 1.451 64.565 63.100 0.024 0.000 0.822 1087 P CB 0.035 31.758 31.700 0.039 0.000 0.784 1088 D N -2.152 118.301 120.400 0.089 0.000 2.349 1088 D HA -0.162 4.478 4.640 0.000 0.000 0.224 1088 D C 1.707 178.077 176.300 0.118 0.000 1.029 1088 D CA 0.041 54.114 54.000 0.121 0.000 0.879 1088 D CB -1.196 39.694 40.800 0.151 0.000 0.906 1088 D HN 0.171 nan 8.370 nan 0.000 0.528 1089 Y N 0.914 121.117 120.300 -0.163 0.000 2.114 1089 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 1089 Y C 1.412 177.157 175.900 -0.259 0.000 1.165 1089 Y CA 1.720 59.540 58.100 -0.468 0.000 1.148 1089 Y CB -0.380 37.576 38.460 -0.841 0.000 0.972 1089 Y HN -0.125 nan 8.280 nan 0.000 0.504 1090 F N 0.276 120.205 119.950 -0.034 0.000 2.661 1090 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 1090 F C 1.896 177.652 175.800 -0.072 0.000 1.137 1090 F CA 0.741 58.691 58.000 -0.083 0.000 1.454 1090 F CB -0.632 38.377 39.000 0.016 0.000 1.103 1090 F HN 0.101 nan 8.300 nan 0.000 0.577 1091 D N -0.061 120.411 120.400 0.120 0.000 2.183 1091 D HA -0.098 4.542 4.640 0.000 0.000 0.203 1091 D C 2.373 178.702 176.300 0.048 0.000 0.969 1091 D CA 1.061 55.111 54.000 0.083 0.000 0.842 1091 D CB 0.120 40.969 40.800 0.083 0.000 0.957 1091 D HN 0.143 nan 8.370 nan 0.000 0.484 1092 I N 0.147 120.725 120.570 0.014 0.000 2.556 1092 I HA -0.005 4.165 4.170 0.000 0.000 0.251 1092 I C 0.815 176.897 176.117 -0.058 0.000 1.105 1092 I CA 0.496 61.806 61.300 0.017 0.000 1.436 1092 I CB -0.508 37.573 38.000 0.135 0.000 1.139 1092 I HN -0.244 nan 8.210 nan 0.000 0.438 1093 V N 3.775 123.545 119.914 -0.240 0.000 2.320 1093 V HA 0.199 4.319 4.120 0.000 0.000 0.265 1093 V C 1.230 177.291 176.094 -0.055 0.000 1.048 1093 V CA -0.371 61.779 62.300 -0.249 0.000 0.865 1093 V CB 1.222 32.617 31.823 -0.714 0.000 1.043 1093 V HN 0.193 nan 8.190 nan 0.000 0.474 1094 K N 1.908 122.306 120.400 -0.004 0.000 2.243 1094 K HA 0.149 4.469 4.320 0.000 0.000 0.201 1094 K C 0.612 177.220 176.600 0.014 0.000 1.051 1094 K CA 0.445 56.741 56.287 0.015 0.000 0.970 1094 K CB 0.424 32.932 32.500 0.015 0.000 0.755 1094 K HN 0.553 nan 8.250 nan 0.000 0.465 1095 S N 2.441 118.159 115.700 0.031 0.000 2.252 1095 S HA 0.320 4.790 4.470 0.000 0.000 0.187 1095 S C -2.710 171.932 174.600 0.069 0.000 1.587 1095 S CA -1.256 56.965 58.200 0.036 0.000 1.215 1095 S CB 1.655 64.875 63.200 0.034 0.000 1.085 1095 S HN -0.057 nan 8.310 nan 0.000 0.466 1096 P HA 0.284 nan 4.420 nan 0.000 0.264 1096 P C -0.450 176.916 177.300 0.110 0.000 1.183 1096 P CA -0.089 63.129 63.100 0.196 0.000 0.763 1096 P CB 0.352 32.242 31.700 0.318 0.000 0.807 1097 M N 2.970 122.626 119.600 0.093 0.000 2.575 1097 M HA 0.502 4.982 4.480 0.000 0.000 0.284 1097 M C -1.792 174.526 176.300 0.030 0.000 1.253 1097 M CA -0.517 54.803 55.300 0.033 0.000 0.861 1097 M CB 2.170 34.755 32.600 -0.025 0.000 1.733 1097 M HN 0.497 nan 8.290 nan 0.000 0.462 1098 D N 1.942 122.346 120.400 0.007 0.000 2.692 1098 D HA 0.209 4.849 4.640 0.000 0.000 0.290 1098 D C -0.332 175.976 176.300 0.013 0.000 1.281 1098 D CA -0.532 53.483 54.000 0.025 0.000 0.804 1098 D CB 0.551 41.381 40.800 0.050 0.000 1.331 1098 D HN 0.649 nan 8.370 nan 0.000 0.432 1099 L N 0.515 121.767 121.223 0.049 0.000 2.083 1099 L HA -0.164 4.176 4.340 0.000 0.000 0.209 1099 L C 2.736 179.700 176.870 0.156 0.000 1.083 1099 L CA 2.050 56.947 54.840 0.096 0.000 0.752 1099 L CB -0.573 41.582 42.059 0.159 0.000 0.899 1099 L HN 0.567 nan 8.230 nan 0.000 0.433 1100 S N -1.491 114.302 115.700 0.155 0.000 2.371 1100 S HA -0.167 4.303 4.470 0.000 0.000 0.224 1100 S C 1.968 176.610 174.600 0.069 0.000 1.029 1100 S CA 1.491 59.768 58.200 0.128 0.000 0.978 1100 S CB -0.758 62.511 63.200 0.114 0.000 0.833 1100 S HN 0.321 nan 8.310 nan 0.000 0.466 1101 T N 2.935 117.520 114.554 0.052 0.000 2.720 1101 T HA 0.038 4.388 4.350 0.000 0.000 0.268 1101 T C 1.728 176.451 174.700 0.039 0.000 1.037 1101 T CA 1.701 63.818 62.100 0.029 0.000 1.144 1101 T CB -0.544 68.338 68.868 0.023 0.000 0.864 1101 T HN 0.420 nan 8.240 nan 0.000 0.444 1102 I N 0.752 121.367 120.570 0.076 0.000 2.252 1102 I HA -0.156 4.014 4.170 0.000 0.000 0.245 1102 I C 2.540 178.769 176.117 0.188 0.000 1.102 1102 I CA 1.133 62.534 61.300 0.168 0.000 1.385 1102 I CB -0.294 37.783 38.000 0.130 0.000 1.064 1102 I HN 0.156 nan 8.210 nan 0.000 0.414 1103 K N 1.585 122.057 120.400 0.121 0.000 2.032 1103 K HA -0.230 4.090 4.320 0.000 0.000 0.209 1103 K C 2.264 178.877 176.600 0.022 0.000 1.048 1103 K CA 1.632 57.962 56.287 0.071 0.000 0.927 1103 K CB -0.306 32.210 32.500 0.026 0.000 0.712 1103 K HN 0.057 nan 8.250 nan 0.000 0.441 1104 R N 0.560 121.061 120.500 0.002 0.000 2.083 1104 R HA -0.140 4.200 4.340 0.000 0.000 0.237 1104 R C 2.040 178.290 176.300 -0.083 0.000 1.137 1104 R CA 2.154 58.232 56.100 -0.036 0.000 0.951 1104 R CB -0.138 30.142 30.300 -0.032 0.000 0.851 1104 R HN 0.189 nan 8.270 nan 0.000 0.434 1105 K N 0.079 120.400 120.400 -0.131 0.000 2.097 1105 K HA -0.159 4.161 4.320 0.000 0.000 0.206 1105 K C 2.017 178.414 176.600 -0.338 0.000 1.049 1105 K CA 1.008 57.093 56.287 -0.338 0.000 0.933 1105 K CB -0.178 31.954 32.500 -0.614 0.000 0.717 1105 K HN 0.107 nan 8.250 nan 0.000 0.442 1106 L N 1.756 122.927 121.223 -0.087 0.000 2.056 1106 L HA -0.147 4.193 4.340 0.000 0.000 0.207 1106 L C 1.442 178.296 176.870 -0.026 0.000 1.078 1106 L CA 1.881 56.750 54.840 0.049 0.000 0.749 1106 L CB -0.394 41.741 42.059 0.128 0.000 0.901 1106 L HN 0.104 nan 8.230 nan 0.000 0.433 1107 D N -1.067 119.309 120.400 -0.040 0.000 2.117 1107 D HA -0.132 4.508 4.640 0.000 0.000 0.198 1107 D C 1.904 178.171 176.300 -0.054 0.000 0.982 1107 D CA 1.854 55.827 54.000 -0.044 0.000 0.828 1107 D CB -0.209 40.566 40.800 -0.042 0.000 0.967 1107 D HN 0.483 nan 8.370 nan 0.000 0.464 1108 T N -2.889 111.618 114.554 -0.077 0.000 3.129 1108 T HA 0.317 4.667 4.350 0.000 0.000 0.251 1108 T C 1.508 176.158 174.700 -0.083 0.000 1.117 1108 T CA 0.541 62.595 62.100 -0.077 0.000 1.034 1108 T CB 0.176 68.991 68.868 -0.087 0.000 0.968 1108 T HN 0.209 nan 8.240 nan 0.000 0.526 1109 G N 1.483 110.230 108.800 -0.087 0.000 2.176 1109 G HA2 -0.320 3.640 3.960 0.000 0.000 0.252 1109 G HA3 -0.320 3.640 3.960 0.000 0.000 0.252 1109 G C 0.407 175.246 174.900 -0.102 0.000 1.024 1109 G CA 0.417 45.477 45.100 -0.067 0.000 0.755 1109 G HN 0.604 nan 8.290 nan 0.000 0.507 1110 Q N -1.249 118.425 119.800 -0.210 0.000 2.444 1110 Q HA 0.169 4.509 4.340 0.000 0.000 0.206 1110 Q C -0.131 175.685 176.000 -0.307 0.000 0.948 1110 Q CA 0.255 55.897 55.803 -0.269 0.000 0.946 1110 Q CB 0.101 28.632 28.738 -0.345 0.000 1.027 1110 Q HN 0.601 nan 8.270 nan 0.000 0.513 1111 Y N 0.561 120.812 120.300 -0.082 0.000 2.353 1111 Y HA 0.160 4.710 4.550 -0.000 0.000 0.340 1111 Y C 0.740 176.562 175.900 -0.129 0.000 0.972 1111 Y CA -0.871 57.148 58.100 -0.135 0.000 1.157 1111 Y CB 1.315 39.691 38.460 -0.141 0.000 1.157 1111 Y HN 0.042 nan 8.280 nan 0.000 0.495 1112 Q N 1.632 121.442 119.800 0.017 0.000 2.269 1112 Q HA 0.080 4.420 4.340 0.000 0.000 0.201 1112 Q C -0.369 175.640 176.000 0.015 0.000 0.946 1112 Q CA 0.815 56.638 55.803 0.034 0.000 0.877 1112 Q CB 0.650 29.420 28.738 0.054 0.000 0.963 1112 Q HN 0.720 nan 8.270 nan 0.000 0.472 1113 E N -0.214 119.870 120.200 -0.193 0.000 2.383 1113 E HA 0.204 4.554 4.350 0.000 0.000 0.275 1113 E C -2.278 173.983 176.600 -0.564 0.000 0.918 1113 E CA -2.114 54.067 56.400 -0.365 0.000 0.764 1113 E CB 2.212 31.841 29.700 -0.119 0.000 1.252 1113 E HN -0.266 nan 8.360 nan 0.000 0.449 1114 P HA -0.212 nan 4.420 nan 0.000 0.215 1114 P C 1.302 178.500 177.300 -0.171 0.000 1.157 1114 P CA 1.495 64.392 63.100 -0.339 0.000 0.874 1114 P CB -0.162 31.374 31.700 -0.274 0.000 0.790 1115 W N 0.451 121.724 121.300 -0.046 0.000 2.364 1115 W HA -0.163 4.497 4.660 0.000 0.000 0.281 1115 W C 1.337 177.855 176.519 -0.002 0.000 1.219 1115 W CA 0.858 58.211 57.345 0.013 0.000 1.220 1115 W CB -1.629 27.848 29.460 0.028 0.000 1.127 1115 W HN 0.122 nan 8.180 nan 0.000 0.556 1116 Q N 0.156 119.417 119.800 -0.900 0.000 2.124 1116 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 1116 Q C 2.215 177.907 176.000 -0.513 0.000 0.977 1116 Q CA 2.150 57.486 55.803 -0.777 0.000 0.850 1116 Q CB -0.716 27.542 28.738 -0.799 0.000 0.901 1116 Q HN 0.435 nan 8.270 nan 0.000 0.429 1117 Y N 0.771 120.544 120.300 -0.877 0.000 2.163 1117 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 1117 Y C 2.050 177.728 175.900 -0.370 0.000 1.136 1117 Y CA 1.138 58.633 58.100 -1.009 0.000 1.147 1117 Y CB -0.373 37.565 38.460 -0.870 0.000 0.987 1117 Y HN -0.185 nan 8.280 nan 0.000 0.509 1118 V N 0.958 120.764 119.914 -0.180 0.000 2.324 1118 V HA -0.331 3.789 4.120 0.000 0.000 0.250 1118 V C 1.997 178.122 176.094 0.051 0.000 1.060 1118 V CA 2.304 64.619 62.300 0.024 0.000 1.042 1118 V CB -0.752 31.278 31.823 0.344 0.000 0.650 1118 V HN 0.393 nan 8.190 nan 0.000 0.450 1119 D N -0.276 120.171 120.400 0.078 0.000 2.144 1119 D HA -0.143 4.497 4.640 0.000 0.000 0.199 1119 D C 1.958 178.258 176.300 -0.000 0.000 0.984 1119 D CA 1.185 55.269 54.000 0.140 0.000 0.834 1119 D CB -0.288 40.648 40.800 0.226 0.000 0.955 1119 D HN 0.404 nan 8.370 nan 0.000 0.465 1120 D N -0.132 120.179 120.400 -0.148 0.000 2.117 1120 D HA -0.082 4.558 4.640 0.000 0.000 0.198 1120 D C 2.190 178.242 176.300 -0.413 0.000 0.982 1120 D CA 0.228 54.116 54.000 -0.187 0.000 0.828 1120 D CB -0.040 40.704 40.800 -0.093 0.000 0.967 1120 D HN 0.131 nan 8.370 nan 0.000 0.464 1121 I N -0.208 119.936 120.570 -0.709 0.000 2.127 1121 I HA -0.251 3.919 4.170 0.000 0.000 0.241 1121 I C 2.271 177.611 176.117 -1.295 0.000 1.075 1121 I CA 1.100 61.663 61.300 -1.229 0.000 1.334 1121 I CB -1.245 35.703 38.000 -1.754 0.000 1.040 1121 I HN 0.187 nan 8.210 nan 0.000 0.405 1122 W N 0.498 121.433 121.300 -0.608 0.000 2.402 1122 W HA -0.180 4.480 4.660 0.000 0.000 0.286 1122 W C 2.452 178.858 176.519 -0.188 0.000 1.221 1122 W CA 0.335 57.521 57.345 -0.266 0.000 1.257 1122 W CB -0.585 28.866 29.460 -0.015 0.000 1.120 1122 W HN 0.092 nan 8.180 nan 0.000 0.551 1123 L N 0.502 121.719 121.223 -0.010 0.000 2.083 1123 L HA -0.171 4.169 4.340 0.000 0.000 0.209 1123 L C 2.321 179.145 176.870 -0.078 0.000 1.083 1123 L CA 1.995 56.837 54.840 0.004 0.000 0.752 1123 L CB -0.913 41.146 42.059 -0.001 0.000 0.899 1123 L HN 0.129 nan 8.230 nan 0.000 0.433 1124 M N -1.759 117.680 119.600 -0.270 0.000 2.086 1124 M HA -0.232 4.248 4.480 0.000 0.000 0.261 1124 M C 2.069 178.239 176.300 -0.216 0.000 1.067 1124 M CA 1.925 57.067 55.300 -0.263 0.000 1.116 1124 M CB -0.208 32.115 32.600 -0.462 0.000 1.348 1124 M HN 0.236 nan 8.290 nan 0.000 0.407 1125 F N 1.257 120.929 119.950 -0.464 0.000 2.102 1125 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 1125 F C 2.381 177.795 175.800 -0.644 0.000 1.105 1125 F CA 1.218 58.714 58.000 -0.841 0.000 1.239 1125 F CB -1.745 36.593 39.000 -1.102 0.000 0.991 1125 F HN 0.302 nan 8.300 nan 0.000 0.474 1126 N N 0.564 119.311 118.700 0.079 0.000 2.166 1126 N HA -0.168 4.572 4.740 0.000 0.000 0.186 1126 N C 1.536 177.179 175.510 0.221 0.000 1.019 1126 N CA 1.096 54.334 53.050 0.314 0.000 0.856 1126 N CB -0.661 38.035 38.487 0.348 0.000 0.993 1126 N HN 0.254 nan 8.380 nan 0.000 0.426 1127 N N 1.345 120.124 118.700 0.133 0.000 2.069 1127 N HA -0.115 4.625 4.740 0.000 0.000 0.191 1127 N C 1.700 177.336 175.510 0.210 0.000 1.031 1127 N CA 1.393 54.531 53.050 0.146 0.000 0.852 1127 N CB -0.528 38.035 38.487 0.126 0.000 1.018 1127 N HN 0.257 nan 8.380 nan 0.000 0.423 1128 A N 0.692 123.607 122.820 0.159 0.000 1.855 1128 A HA -0.120 4.200 4.320 0.000 0.000 0.215 1128 A C 1.980 179.697 177.584 0.222 0.000 1.191 1128 A CA 1.111 53.261 52.037 0.188 0.000 0.613 1128 A CB -0.992 18.119 19.000 0.185 0.000 0.829 1128 A HN 0.348 nan 8.150 nan 0.000 0.442 1129 W N -0.425 120.921 121.300 0.077 0.000 2.342 1129 W HA -0.145 4.515 4.660 0.000 0.000 0.297 1129 W C 2.055 178.718 176.519 0.241 0.000 1.213 1129 W CA 1.272 58.609 57.345 -0.013 0.000 1.251 1129 W CB -1.282 28.112 29.460 -0.110 0.000 1.136 1129 W HN 0.418 nan 8.180 nan 0.000 0.526 1130 L N -0.407 121.072 121.223 0.426 0.000 2.005 1130 L HA -0.211 4.129 4.340 0.000 0.000 0.207 1130 L C 2.422 179.460 176.870 0.280 0.000 1.072 1130 L CA 1.985 57.011 54.840 0.310 0.000 0.744 1130 L CB -1.610 40.593 42.059 0.238 0.000 0.895 1130 L HN -0.003 nan 8.230 nan 0.000 0.433 1131 Y N 0.274 120.682 120.300 0.180 0.000 2.314 1131 Y HA 0.041 4.591 4.550 0.000 0.000 0.293 1131 Y C 0.878 176.884 175.900 0.176 0.000 1.129 1131 Y CA 0.524 58.713 58.100 0.148 0.000 1.201 1131 Y CB 0.045 38.605 38.460 0.167 0.000 0.999 1131 Y HN 0.276 nan 8.280 nan 0.000 0.541 1132 N N 1.542 120.385 118.700 0.238 0.000 2.473 1132 N HA 0.192 4.932 4.740 0.000 0.000 0.291 1132 N C -0.764 174.855 175.510 0.183 0.000 1.083 1132 N CA -0.466 52.691 53.050 0.178 0.000 0.951 1132 N CB 1.000 39.676 38.487 0.315 0.000 1.164 1132 N HN 0.200 nan 8.380 nan 0.000 0.480 1133 R N 1.137 121.644 120.500 0.012 0.000 2.623 1133 R HA -0.040 4.300 4.340 0.000 0.000 0.271 1133 R C 1.620 177.782 176.300 -0.230 0.000 1.043 1133 R CA 0.037 56.086 56.100 -0.084 0.000 1.083 1133 R CB 0.791 31.032 30.300 -0.098 0.000 0.974 1133 R HN 0.639 nan 8.270 nan 0.000 0.436 1134 K N 0.719 120.802 120.400 -0.529 0.000 2.442 1134 K HA -0.101 4.219 4.320 0.000 0.000 0.198 1134 K C 0.829 177.084 176.600 -0.575 0.000 1.044 1134 K CA 1.779 57.358 56.287 -1.180 0.000 0.948 1134 K CB 0.119 32.124 32.500 -0.825 0.000 0.762 1134 K HN 0.670 nan 8.250 nan 0.000 0.472 1135 T N -1.317 113.073 114.554 -0.273 0.000 3.069 1135 T HA 0.064 4.414 4.350 0.000 0.000 0.252 1135 T C 0.749 175.410 174.700 -0.065 0.000 1.053 1135 T CA -0.191 61.831 62.100 -0.131 0.000 0.964 1135 T CB 0.079 68.887 68.868 -0.099 0.000 1.005 1135 T HN 0.271 nan 8.240 nan 0.000 0.532 1136 S N 0.697 116.373 115.700 -0.040 0.000 2.617 1136 S HA 0.387 4.857 4.470 0.000 0.000 0.269 1136 S C 1.283 175.880 174.600 -0.004 0.000 1.292 1136 S CA -0.960 57.236 58.200 -0.007 0.000 1.010 1136 S CB 1.909 65.124 63.200 0.026 0.000 0.944 1136 S HN 0.374 nan 8.310 nan 0.000 0.536 1137 R N 0.661 121.094 120.500 -0.111 0.000 2.070 1137 R HA -0.087 4.253 4.340 0.000 0.000 0.233 1137 R C 1.855 177.916 176.300 -0.398 0.000 1.137 1137 R CA 1.939 57.851 56.100 -0.313 0.000 0.945 1137 R CB -1.005 29.040 30.300 -0.425 0.000 0.845 1137 R HN 0.656 nan 8.270 nan 0.000 0.430 1138 V N 0.547 120.321 119.914 -0.234 0.000 2.324 1138 V HA -0.300 3.820 4.120 0.000 0.000 0.250 1138 V C 2.103 178.305 176.094 0.180 0.000 1.060 1138 V CA 2.133 64.388 62.300 -0.075 0.000 1.042 1138 V CB -0.858 30.925 31.823 -0.066 0.000 0.650 1138 V HN 0.425 nan 8.190 nan 0.000 0.450 1139 Y N 1.684 122.047 120.300 0.105 0.000 2.128 1139 Y HA -0.318 4.232 4.550 0.000 0.000 0.284 1139 Y C 2.568 178.635 175.900 0.277 0.000 1.154 1139 Y CA 3.080 61.326 58.100 0.243 0.000 1.149 1139 Y CB -0.394 38.196 38.460 0.216 0.000 0.976 1139 Y HN 0.216 nan 8.280 nan 0.000 0.505 1140 K N -0.596 120.055 120.400 0.418 0.000 2.057 1140 K HA -0.173 4.147 4.320 0.000 0.000 0.206 1140 K C 1.785 178.606 176.600 0.369 0.000 1.050 1140 K CA 1.657 58.160 56.287 0.360 0.000 0.935 1140 K CB -1.724 30.929 32.500 0.255 0.000 0.715 1140 K HN 0.518 nan 8.250 nan 0.000 0.439 1141 Y N 0.480 120.879 120.300 0.166 0.000 2.114 1141 Y HA -0.261 4.289 4.550 0.000 0.000 0.282 1141 Y C 2.882 178.808 175.900 0.044 0.000 1.165 1141 Y CA 0.463 58.650 58.100 0.145 0.000 1.148 1141 Y CB -1.480 37.127 38.460 0.244 0.000 0.972 1141 Y HN 0.489 nan 8.280 nan 0.000 0.504 1142 C N -0.497 118.935 119.300 0.220 0.000 2.413 1142 C HA -0.193 4.267 4.460 0.000 0.000 0.276 1142 C C 2.973 177.729 174.990 -0.390 0.000 1.236 1142 C CA 1.766 60.605 59.018 -0.299 0.000 1.735 1142 C CB -1.280 26.196 27.740 -0.440 0.000 2.031 1142 C HN 0.560 nan 8.230 nan 0.000 0.474 1143 S N 0.479 116.221 115.700 0.070 0.000 2.370 1143 S HA -0.194 4.276 4.470 0.000 0.000 0.226 1143 S C 1.808 176.406 174.600 -0.004 0.000 1.033 1143 S CA 1.927 60.246 58.200 0.198 0.000 1.011 1143 S CB -0.430 62.930 63.200 0.267 0.000 0.852 1143 S HN 0.712 nan 8.310 nan 0.000 0.457 1144 K N 1.912 122.310 120.400 -0.003 0.000 2.026 1144 K HA 0.022 4.342 4.320 0.000 0.000 0.208 1144 K C 1.858 178.375 176.600 -0.140 0.000 1.048 1144 K CA 1.324 57.588 56.287 -0.037 0.000 0.929 1144 K CB -0.770 31.729 32.500 -0.001 0.000 0.713 1144 K HN 0.306 nan 8.250 nan 0.000 0.439 1145 L N 0.533 121.597 121.223 -0.265 0.000 2.012 1145 L HA -0.230 4.110 4.340 0.000 0.000 0.210 1145 L C 2.587 179.189 176.870 -0.446 0.000 1.073 1145 L CA 1.778 56.420 54.840 -0.331 0.000 0.748 1145 L CB -0.925 40.877 42.059 -0.429 0.000 0.891 1145 L HN 0.408 nan 8.230 nan 0.000 0.431 1146 S N 0.072 115.223 115.700 -0.914 0.000 2.372 1146 S HA -0.319 4.151 4.470 0.000 0.000 0.227 1146 S C 2.128 176.652 174.600 -0.127 0.000 1.044 1146 S CA 2.234 59.971 58.200 -0.772 0.000 1.050 1146 S CB -0.214 62.720 63.200 -0.444 0.000 0.901 1146 S HN 0.538 nan 8.310 nan 0.000 0.447 1147 E N 0.334 120.499 120.200 -0.060 0.000 2.072 1147 E HA -0.016 4.334 4.350 0.000 0.000 0.191 1147 E C 2.233 178.858 176.600 0.043 0.000 0.985 1147 E CA 1.430 57.849 56.400 0.032 0.000 0.801 1147 E CB -1.321 28.394 29.700 0.025 0.000 0.750 1147 E HN 0.539 nan 8.360 nan 0.000 0.452 1148 V N -0.135 119.792 119.914 0.021 0.000 2.295 1148 V HA -0.163 3.957 4.120 0.000 0.000 0.246 1148 V C 2.334 178.487 176.094 0.099 0.000 1.049 1148 V CA 1.915 64.242 62.300 0.045 0.000 1.024 1148 V CB -0.625 31.217 31.823 0.031 0.000 0.648 1148 V HN 0.633 nan 8.190 nan 0.000 0.447 1149 F N 1.680 121.615 119.950 -0.025 0.000 2.095 1149 F HA -0.229 4.298 4.527 0.000 0.000 0.298 1149 F C 2.582 178.418 175.800 0.061 0.000 1.104 1149 F CA 2.214 60.220 58.000 0.011 0.000 1.232 1149 F CB -0.612 38.383 39.000 -0.009 0.000 0.987 1149 F HN 0.114 nan 8.300 nan 0.000 0.475 1150 E N -0.184 120.089 120.200 0.121 0.000 2.097 1150 E HA -0.306 4.044 4.350 0.000 0.000 0.196 1150 E C 2.128 178.718 176.600 -0.016 0.000 1.000 1150 E CA 1.742 58.192 56.400 0.083 0.000 0.804 1150 E CB -0.722 29.095 29.700 0.193 0.000 0.740 1150 E HN 0.688 nan 8.360 nan 0.000 0.454 1151 Q N -0.214 119.585 119.800 -0.003 0.000 2.119 1151 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 1151 Q C 2.505 178.473 176.000 -0.054 0.000 0.972 1151 Q CA 1.584 57.378 55.803 -0.015 0.000 0.847 1151 Q CB -0.058 28.682 28.738 0.004 0.000 0.903 1151 Q HN 0.354 nan 8.270 nan 0.000 0.433 1152 E N -0.176 119.966 120.200 -0.097 0.000 2.046 1152 E HA -0.115 4.235 4.350 0.000 0.000 0.190 1152 E C 2.185 178.675 176.600 -0.183 0.000 0.982 1152 E CA 1.076 57.407 56.400 -0.115 0.000 0.800 1152 E CB -0.838 28.809 29.700 -0.089 0.000 0.756 1152 E HN 0.633 nan 8.360 nan 0.000 0.449 1153 I N 1.126 121.479 120.570 -0.362 0.000 2.439 1153 I HA -0.112 4.058 4.170 0.000 0.000 0.251 1153 I C 2.150 178.174 176.117 -0.155 0.000 1.139 1153 I CA 2.153 63.230 61.300 -0.370 0.000 1.438 1153 I CB -1.118 36.425 38.000 -0.760 0.000 1.085 1153 I HN 0.113 nan 8.210 nan 0.000 0.427 1154 D N 0.703 121.040 120.400 -0.105 0.000 2.103 1154 D HA -0.116 4.524 4.640 0.000 0.000 0.190 1154 D C 0.142 176.430 176.300 -0.020 0.000 0.997 1154 D CA 2.115 56.095 54.000 -0.034 0.000 0.833 1154 D CB -1.543 39.249 40.800 -0.012 0.000 0.961 1154 D HN 0.457 nan 8.370 nan 0.000 0.447 1155 P HA -0.062 nan 4.420 nan 0.000 0.218 1155 P C 1.640 178.934 177.300 -0.009 0.000 1.149 1155 P CA 0.578 63.671 63.100 -0.011 0.000 0.817 1155 P CB 0.133 31.825 31.700 -0.014 0.000 0.785 1156 V N -0.763 119.137 119.914 -0.024 0.000 2.358 1156 V HA -0.227 3.893 4.120 0.000 0.000 0.246 1156 V C 2.391 178.484 176.094 -0.003 0.000 1.047 1156 V CA 1.611 63.898 62.300 -0.021 0.000 1.035 1156 V CB -1.016 30.781 31.823 -0.042 0.000 0.658 1156 V HN 0.080 nan 8.190 nan 0.000 0.452 1157 M N -0.077 119.525 119.600 0.003 0.000 2.159 1157 M HA -0.181 4.299 4.480 0.000 0.000 0.263 1157 M C 2.580 178.910 176.300 0.049 0.000 1.063 1157 M CA 2.304 57.622 55.300 0.031 0.000 1.110 1157 M CB -1.565 31.062 32.600 0.045 0.000 1.374 1157 M HN 0.605 nan 8.290 nan 0.000 0.411 1158 Q N 0.114 119.936 119.800 0.037 0.000 2.096 1158 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 1158 Q C 2.178 178.209 176.000 0.050 0.000 0.982 1158 Q CA 2.315 58.143 55.803 0.042 0.000 0.850 1158 Q CB -1.443 27.312 28.738 0.028 0.000 0.901 1158 Q HN 0.647 nan 8.270 nan 0.000 0.422 1159 S N -0.661 115.065 115.700 0.043 0.000 2.507 1159 S HA 0.323 4.793 4.470 0.000 0.000 0.235 1159 S C 1.133 175.783 174.600 0.082 0.000 0.988 1159 S CA 0.864 59.093 58.200 0.049 0.000 0.944 1159 S CB -0.930 62.290 63.200 0.032 0.000 0.762 1159 S HN 0.891 nan 8.310 nan 0.000 0.526 1160 L N 0.000 121.287 121.223 0.107 0.000 2.949 1160 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1160 L CA 0.000 54.964 54.840 0.207 0.000 0.813 1160 L CB 0.000 42.144 42.059 0.141 0.000 0.961 1160 L HN 0.000 nan 8.230 nan 0.000 0.502