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_J 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 0.000 175.904 176.117 -0.355 0.000 1.063 1048 I CA 0.000 61.175 61.300 -0.207 0.000 1.566 1048 I CB 0.000 37.955 38.000 -0.076 0.000 1.214 1049 F N 6.429 126.395 119.950 0.028 0.000 2.388 1049 F HA 0.509 5.036 4.527 0.000 0.000 0.358 1049 F C 0.914 176.719 175.800 0.009 0.000 1.122 1049 F CA -0.444 57.566 58.000 0.017 0.000 1.056 1049 F CB 1.421 40.430 39.000 0.015 0.000 1.155 1049 F HN 0.526 nan 8.300 nan 0.000 0.461 1050 K N 4.233 124.719 120.400 0.144 0.000 2.447 1050 K HA 0.188 4.508 4.320 0.000 0.000 0.281 1050 K C -2.213 174.444 176.600 0.094 0.000 1.031 1050 K CA -1.307 55.033 56.287 0.089 0.000 1.019 1050 K CB -0.589 31.942 32.500 0.051 0.000 0.918 1050 K HN 0.409 nan 8.250 nan 0.000 0.476 1051 P HA -0.224 nan 4.420 nan 0.000 0.216 1051 P C 0.993 178.306 177.300 0.021 0.000 1.150 1051 P CA 1.259 64.383 63.100 0.040 0.000 0.843 1051 P CB 0.443 32.155 31.700 0.020 0.000 0.787 1052 E N -0.192 120.020 120.200 0.019 0.000 2.158 1052 E HA -0.125 4.226 4.350 0.000 0.000 0.191 1052 E C 2.254 178.859 176.600 0.009 0.000 0.982 1052 E CA 1.614 58.018 56.400 0.006 0.000 0.823 1052 E CB -0.893 28.810 29.700 0.004 0.000 0.766 1052 E HN 0.225 nan 8.360 nan 0.000 0.468 1053 E N 0.496 120.716 120.200 0.033 0.000 2.110 1053 E HA -0.138 4.213 4.350 0.000 0.000 0.193 1053 E C 1.913 178.531 176.600 0.030 0.000 0.988 1053 E CA 1.359 57.786 56.400 0.046 0.000 0.804 1053 E CB -0.822 28.932 29.700 0.089 0.000 0.745 1053 E HN 0.202 nan 8.360 nan 0.000 0.458 1054 L N 0.325 121.560 121.223 0.021 0.000 2.005 1054 L HA 0.048 4.388 4.340 0.000 0.000 0.207 1054 L C 2.631 179.440 176.870 -0.102 0.000 1.072 1054 L CA 2.262 57.066 54.840 -0.060 0.000 0.744 1054 L CB -0.651 41.368 42.059 -0.067 0.000 0.895 1054 L HN 0.380 nan 8.230 nan 0.000 0.433 1055 R N -0.923 119.536 120.500 -0.068 0.000 2.096 1055 R HA -0.276 4.064 4.340 0.000 0.000 0.240 1055 R C 2.257 178.507 176.300 -0.083 0.000 1.139 1055 R CA 2.321 58.374 56.100 -0.079 0.000 0.952 1055 R CB -0.268 30.006 30.300 -0.045 0.000 0.854 1055 R HN 0.574 nan 8.270 nan 0.000 0.436 1056 Q N -0.351 119.417 119.800 -0.054 0.000 2.119 1056 Q HA -0.030 4.310 4.340 0.000 0.000 0.201 1056 Q C 2.018 177.986 176.000 -0.054 0.000 0.972 1056 Q CA 1.669 57.446 55.803 -0.043 0.000 0.847 1056 Q CB -0.585 28.140 28.738 -0.022 0.000 0.903 1056 Q HN 0.662 nan 8.270 nan 0.000 0.433 1057 A N -0.128 122.652 122.820 -0.067 0.000 1.935 1057 A HA 0.222 4.542 4.320 0.000 0.000 0.214 1057 A C 2.297 179.811 177.584 -0.115 0.000 1.178 1057 A CA 1.273 53.267 52.037 -0.071 0.000 0.640 1057 A CB -0.015 18.951 19.000 -0.057 0.000 0.825 1057 A HN 0.532 nan 8.150 nan 0.000 0.447 1058 L N -1.766 119.336 121.223 -0.201 0.000 2.249 1058 L HA 0.007 4.347 4.340 0.000 0.000 0.207 1058 L C 2.572 179.291 176.870 -0.251 0.000 1.090 1058 L CA 0.830 55.468 54.840 -0.338 0.000 0.802 1058 L CB -0.388 41.236 42.059 -0.726 0.000 0.947 1058 L HN 0.380 nan 8.230 nan 0.000 0.453 1059 M N 1.140 120.638 119.600 -0.171 0.000 2.106 1059 M HA -0.109 4.371 4.480 0.000 0.000 0.259 1059 M C -0.748 175.537 176.300 -0.026 0.000 1.068 1059 M CA 2.218 57.465 55.300 -0.087 0.000 1.100 1059 M CB -1.168 31.391 32.600 -0.068 0.000 1.351 1059 M HN -0.075 nan 8.290 nan 0.000 0.404 1060 P HA -0.124 nan 4.420 nan 0.000 0.216 1060 P C 1.508 178.832 177.300 0.041 0.000 1.150 1060 P CA 2.268 65.370 63.100 0.004 0.000 0.837 1060 P CB -0.674 31.021 31.700 -0.008 0.000 0.786 1061 T N -2.764 111.824 114.554 0.057 0.000 2.867 1061 T HA -0.113 4.238 4.350 0.000 0.000 0.268 1061 T C 1.727 176.572 174.700 0.241 0.000 1.057 1061 T CA 0.755 62.937 62.100 0.136 0.000 1.136 1061 T CB -1.118 67.842 68.868 0.153 0.000 0.874 1061 T HN -0.076 nan 8.240 nan 0.000 0.466 1062 L N 1.207 122.571 121.223 0.234 0.000 2.109 1062 L HA 0.181 4.521 4.340 0.000 0.000 0.207 1062 L C 2.456 179.434 176.870 0.179 0.000 1.086 1062 L CA 1.634 56.619 54.840 0.241 0.000 0.760 1062 L CB -0.688 41.506 42.059 0.226 0.000 0.910 1062 L HN 0.305 nan 8.230 nan 0.000 0.437 1063 E N -0.475 119.794 120.200 0.116 0.000 2.106 1063 E HA -0.183 4.167 4.350 0.000 0.000 0.192 1063 E C 2.191 178.869 176.600 0.130 0.000 0.984 1063 E CA 1.030 57.489 56.400 0.099 0.000 0.806 1063 E CB -0.272 29.451 29.700 0.038 0.000 0.750 1063 E HN 0.630 nan 8.360 nan 0.000 0.458 1064 A N 1.181 124.067 122.820 0.110 0.000 1.933 1064 A HA -0.169 4.152 4.320 0.000 0.000 0.218 1064 A C 2.160 179.805 177.584 0.101 0.000 1.175 1064 A CA 1.061 53.154 52.037 0.094 0.000 0.628 1064 A CB -0.545 18.504 19.000 0.081 0.000 0.814 1064 A HN 0.132 nan 8.150 nan 0.000 0.444 1065 L N -2.708 118.593 121.223 0.130 0.000 2.072 1065 L HA -0.156 4.184 4.340 0.000 0.000 0.205 1065 L C 2.575 179.487 176.870 0.070 0.000 1.079 1065 L CA 1.592 56.482 54.840 0.084 0.000 0.752 1065 L CB -0.687 41.412 42.059 0.068 0.000 0.906 1065 L HN 0.505 nan 8.230 nan 0.000 0.436 1066 Y N 0.954 121.267 120.300 0.021 0.000 2.224 1066 Y HA -0.193 4.357 4.550 0.000 0.000 0.289 1066 Y C 2.543 178.452 175.900 0.013 0.000 1.146 1066 Y CA 1.454 59.566 58.100 0.021 0.000 1.182 1066 Y CB 0.027 38.501 38.460 0.024 0.000 0.983 1066 Y HN 0.006 nan 8.280 nan 0.000 0.524 1067 R N -0.082 120.525 120.500 0.179 0.000 2.313 1067 R HA -0.021 4.320 4.340 0.000 0.000 0.199 1067 R C 0.083 176.401 176.300 0.029 0.000 0.958 1067 R CA 0.030 56.192 56.100 0.103 0.000 1.047 1067 R CB 0.007 30.360 30.300 0.088 0.000 0.955 1067 R HN 0.169 nan 8.270 nan 0.000 0.481 1068 Q N 1.706 121.504 119.800 -0.003 0.000 2.324 1068 Q HA 0.019 4.359 4.340 0.000 0.000 0.257 1068 Q C -1.081 174.864 176.000 -0.092 0.000 1.080 1068 Q CA 0.525 56.298 55.803 -0.050 0.000 0.907 1068 Q CB 0.937 29.634 28.738 -0.067 0.000 1.274 1068 Q HN 0.102 nan 8.270 nan 0.000 0.434 1069 D N 3.297 123.647 120.400 -0.083 0.000 2.278 1069 D HA 0.329 4.970 4.640 0.000 0.000 0.245 1069 D C -1.723 174.496 176.300 -0.135 0.000 1.052 1069 D CA -1.751 52.189 54.000 -0.101 0.000 0.834 1069 D CB 1.388 42.160 40.800 -0.047 0.000 1.194 1069 D HN 0.171 nan 8.370 nan 0.000 0.481 1070 P HA 0.131 nan 4.420 nan 0.000 0.261 1070 P C 0.540 177.560 177.300 -0.466 0.000 1.268 1070 P CA 0.157 63.114 63.100 -0.237 0.000 0.833 1070 P CB 0.514 32.124 31.700 -0.151 0.000 1.231 1071 E N 0.781 120.594 120.200 -0.645 0.000 2.130 1071 E HA -0.190 4.160 4.350 0.000 0.000 0.196 1071 E C 2.020 178.556 176.600 -0.107 0.000 0.998 1071 E CA 2.080 58.044 56.400 -0.727 0.000 0.806 1071 E CB -0.730 28.730 29.700 -0.399 0.000 0.738 1071 E HN 0.383 nan 8.360 nan 0.000 0.459 1072 S N -0.091 115.568 115.700 -0.069 0.000 2.522 1072 S HA 0.018 4.488 4.470 0.000 0.000 0.227 1072 S C 1.860 176.504 174.600 0.074 0.000 0.986 1072 S CA 0.074 58.307 58.200 0.055 0.000 0.929 1072 S CB -0.295 62.821 63.200 -0.139 0.000 0.769 1072 S HN 0.166 nan 8.310 nan 0.000 0.529 1073 L N 1.444 122.667 121.223 0.001 0.000 2.010 1073 L HA -0.085 4.256 4.340 0.000 0.000 0.219 1073 L C -0.693 176.136 176.870 -0.068 0.000 1.077 1073 L CA 1.645 56.466 54.840 -0.032 0.000 0.773 1073 L CB -1.827 40.239 42.059 0.012 0.000 0.892 1073 L HN 0.312 nan 8.230 nan 0.000 0.436 1074 P HA -0.104 nan 4.420 nan 0.000 0.234 1074 P C 0.651 177.585 177.300 -0.610 0.000 1.167 1074 P CA 1.212 64.059 63.100 -0.421 0.000 0.763 1074 P CB -0.006 31.322 31.700 -0.621 0.000 0.835 1075 F N -1.854 118.044 119.950 -0.087 0.000 2.654 1075 F HA 0.331 4.858 4.527 0.000 0.000 0.303 1075 F C 1.855 177.574 175.800 -0.136 0.000 1.099 1075 F CA -0.223 57.712 58.000 -0.108 0.000 1.270 1075 F CB 0.031 38.965 39.000 -0.108 0.000 1.024 1075 F HN -0.255 nan 8.300 nan 0.000 0.548 1076 R N 0.450 120.923 120.500 -0.045 0.000 2.246 1076 R HA 0.090 4.430 4.340 0.000 0.000 0.199 1076 R C 0.440 176.765 176.300 0.043 0.000 0.984 1076 R CA 0.475 56.528 56.100 -0.078 0.000 1.015 1076 R CB 0.191 30.372 30.300 -0.200 0.000 0.930 1076 R HN 0.226 nan 8.270 nan 0.000 0.475 1077 Q N 0.264 120.064 119.800 -0.001 0.000 2.421 1077 Q HA 0.443 4.783 4.340 0.000 0.000 0.280 1077 Q C -3.068 172.918 176.000 -0.023 0.000 1.085 1077 Q CA -2.999 52.806 55.803 0.003 0.000 0.807 1077 Q CB 1.458 30.188 28.738 -0.014 0.000 1.405 1077 Q HN -0.255 nan 8.270 nan 0.000 0.419 1078 P HA 0.060 nan 4.420 nan 0.000 0.267 1078 P C -0.344 176.910 177.300 -0.077 0.000 1.200 1078 P CA -0.264 62.832 63.100 -0.007 0.000 0.772 1078 P CB 0.457 32.176 31.700 0.032 0.000 0.855 1079 V N 2.866 122.691 119.914 -0.148 0.000 2.572 1079 V HA 0.051 4.171 4.120 0.000 0.000 0.291 1079 V C 0.621 176.544 176.094 -0.285 0.000 1.039 1079 V CA 0.649 62.730 62.300 -0.365 0.000 1.055 1079 V CB 0.418 31.728 31.823 -0.854 0.000 0.969 1079 V HN 0.530 nan 8.190 nan 0.000 0.482 1080 D N 6.643 126.882 120.400 -0.268 0.000 2.462 1080 D HA 0.366 5.006 4.640 0.000 0.000 0.249 1080 D C -1.791 174.370 176.300 -0.230 0.000 1.117 1080 D CA -2.146 51.754 54.000 -0.166 0.000 0.900 1080 D CB 2.013 42.762 40.800 -0.085 0.000 1.039 1080 D HN 0.187 nan 8.370 nan 0.000 0.516 1081 P HA -0.148 nan 4.420 nan 0.000 0.218 1081 P C 1.472 178.692 177.300 -0.134 0.000 1.148 1081 P CA 1.604 64.525 63.100 -0.299 0.000 0.822 1081 P CB 0.321 31.784 31.700 -0.396 0.000 0.784 1082 Q N 0.268 120.027 119.800 -0.069 0.000 1.975 1082 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 1082 Q C 2.254 178.229 176.000 -0.043 0.000 0.990 1082 Q CA 1.871 57.657 55.803 -0.028 0.000 0.845 1082 Q CB -1.798 26.942 28.738 0.003 0.000 0.913 1082 Q HN 0.227 nan 8.270 nan 0.000 0.420 1083 L N -0.305 120.886 121.223 -0.053 0.000 2.017 1083 L HA -0.120 4.220 4.340 0.000 0.000 0.208 1083 L C 2.712 179.543 176.870 -0.065 0.000 1.073 1083 L CA 1.266 56.074 54.840 -0.053 0.000 0.745 1083 L CB -0.221 41.805 42.059 -0.056 0.000 0.894 1083 L HN 0.423 nan 8.230 nan 0.000 0.432 1084 L N -0.496 120.669 121.223 -0.098 0.000 2.465 1084 L HA 0.033 4.373 4.340 0.000 0.000 0.224 1084 L C 1.230 178.056 176.870 -0.073 0.000 1.145 1084 L CA 0.513 55.292 54.840 -0.101 0.000 0.834 1084 L CB -0.668 41.295 42.059 -0.159 0.000 0.944 1084 L HN 0.505 nan 8.230 nan 0.000 0.451 1085 G N 2.002 110.765 108.800 -0.062 0.000 2.298 1085 G HA2 -0.276 3.684 3.960 0.000 0.000 0.287 1085 G HA3 -0.276 3.684 3.960 0.000 0.000 0.287 1085 G C 0.258 175.145 174.900 -0.022 0.000 1.075 1085 G CA 0.438 45.518 45.100 -0.034 0.000 0.960 1085 G HN 0.561 nan 8.290 nan 0.000 0.502 1086 I N -3.487 117.056 120.570 -0.044 0.000 2.862 1086 I HA 0.389 4.559 4.170 0.000 0.000 0.285 1086 I C -1.566 174.540 176.117 -0.017 0.000 1.339 1086 I CA -2.675 58.627 61.300 0.004 0.000 1.002 1086 I CB 1.441 39.458 38.000 0.030 0.000 1.618 1086 I HN -0.119 nan 8.210 nan 0.000 0.593 1087 P HA -0.184 nan 4.420 nan 0.000 0.218 1087 P C 1.003 178.326 177.300 0.038 0.000 1.148 1087 P CA 1.443 64.552 63.100 0.015 0.000 0.822 1087 P CB 0.038 31.758 31.700 0.034 0.000 0.784 1088 D N -2.088 118.358 120.400 0.077 0.000 2.349 1088 D HA -0.165 4.475 4.640 0.000 0.000 0.224 1088 D C 1.704 178.060 176.300 0.093 0.000 1.029 1088 D CA 0.052 54.117 54.000 0.108 0.000 0.879 1088 D CB -1.197 39.690 40.800 0.145 0.000 0.906 1088 D HN 0.177 nan 8.370 nan 0.000 0.528 1089 Y N 0.847 121.030 120.300 -0.194 0.000 2.114 1089 Y HA -0.214 4.336 4.550 0.000 0.000 0.282 1089 Y C 1.389 177.126 175.900 -0.273 0.000 1.165 1089 Y CA 1.714 59.513 58.100 -0.501 0.000 1.148 1089 Y CB -0.344 37.602 38.460 -0.858 0.000 0.972 1089 Y HN -0.126 nan 8.280 nan 0.000 0.504 1090 F N 0.225 120.155 119.950 -0.034 0.000 2.661 1090 F HA -0.039 4.488 4.527 0.000 0.000 0.298 1090 F C 1.881 177.639 175.800 -0.070 0.000 1.137 1090 F CA 0.631 58.587 58.000 -0.074 0.000 1.454 1090 F CB -0.612 38.402 39.000 0.024 0.000 1.103 1090 F HN 0.098 nan 8.300 nan 0.000 0.577 1091 D N -0.022 120.450 120.400 0.120 0.000 2.183 1091 D HA -0.098 4.542 4.640 0.000 0.000 0.203 1091 D C 2.371 178.698 176.300 0.046 0.000 0.969 1091 D CA 1.097 55.145 54.000 0.081 0.000 0.842 1091 D CB 0.124 40.972 40.800 0.080 0.000 0.957 1091 D HN 0.143 nan 8.370 nan 0.000 0.484 1092 I N 0.145 120.720 120.570 0.008 0.000 2.628 1092 I HA -0.002 4.169 4.170 0.000 0.000 0.255 1092 I C 0.781 176.861 176.117 -0.062 0.000 1.119 1092 I CA 0.494 61.800 61.300 0.011 0.000 1.448 1092 I CB -0.387 37.686 38.000 0.122 0.000 1.133 1092 I HN -0.245 nan 8.210 nan 0.000 0.438 1093 V N 3.635 123.409 119.914 -0.233 0.000 2.304 1093 V HA 0.209 4.329 4.120 0.000 0.000 0.269 1093 V C 1.220 177.288 176.094 -0.043 0.000 1.036 1093 V CA -0.390 61.764 62.300 -0.242 0.000 0.840 1093 V CB 1.275 32.671 31.823 -0.711 0.000 1.036 1093 V HN 0.159 nan 8.190 nan 0.000 0.466 1094 K N 1.851 122.251 120.400 0.000 0.000 2.243 1094 K HA 0.134 4.454 4.320 0.000 0.000 0.201 1094 K C 0.694 177.303 176.600 0.015 0.000 1.051 1094 K CA 0.522 56.820 56.287 0.017 0.000 0.970 1094 K CB 0.316 32.826 32.500 0.016 0.000 0.755 1094 K HN 0.543 nan 8.250 nan 0.000 0.465 1095 S N 2.433 118.152 115.700 0.032 0.000 2.252 1095 S HA 0.327 4.798 4.470 0.000 0.000 0.187 1095 S C -2.685 171.957 174.600 0.070 0.000 1.587 1095 S CA -1.269 56.953 58.200 0.037 0.000 1.215 1095 S CB 1.626 64.847 63.200 0.035 0.000 1.085 1095 S HN -0.048 nan 8.310 nan 0.000 0.466 1096 P HA 0.308 nan 4.420 nan 0.000 0.266 1096 P C -0.446 176.919 177.300 0.109 0.000 1.195 1096 P CA -0.148 63.069 63.100 0.196 0.000 0.768 1096 P CB 0.371 32.260 31.700 0.314 0.000 0.838 1097 M N 2.647 122.304 119.600 0.095 0.000 2.520 1097 M HA 0.471 4.951 4.480 0.000 0.000 0.280 1097 M C -2.021 174.298 176.300 0.031 0.000 1.232 1097 M CA -0.453 54.868 55.300 0.034 0.000 0.892 1097 M CB 2.143 34.731 32.600 -0.019 0.000 1.728 1097 M HN 0.499 nan 8.290 nan 0.000 0.475 1098 D N 2.379 122.785 120.400 0.010 0.000 2.665 1098 D HA 0.238 4.878 4.640 0.000 0.000 0.287 1098 D C -0.271 176.038 176.300 0.015 0.000 1.266 1098 D CA -0.555 53.461 54.000 0.028 0.000 0.830 1098 D CB 0.633 41.463 40.800 0.050 0.000 1.356 1098 D HN 0.675 nan 8.370 nan 0.000 0.437 1099 L N 0.511 121.764 121.223 0.050 0.000 2.083 1099 L HA -0.192 4.148 4.340 0.000 0.000 0.209 1099 L C 2.720 179.682 176.870 0.154 0.000 1.083 1099 L CA 2.156 57.054 54.840 0.097 0.000 0.752 1099 L CB -0.592 41.566 42.059 0.164 0.000 0.899 1099 L HN 0.559 nan 8.230 nan 0.000 0.433 1100 S N -1.659 114.131 115.700 0.151 0.000 2.371 1100 S HA -0.159 4.311 4.470 0.000 0.000 0.224 1100 S C 1.963 176.603 174.600 0.066 0.000 1.029 1100 S CA 1.422 59.697 58.200 0.125 0.000 0.978 1100 S CB -0.745 62.522 63.200 0.110 0.000 0.833 1100 S HN 0.315 nan 8.310 nan 0.000 0.466 1101 T N 3.012 117.596 114.554 0.050 0.000 2.720 1101 T HA 0.030 4.380 4.350 0.000 0.000 0.268 1101 T C 1.721 176.442 174.700 0.035 0.000 1.037 1101 T CA 1.705 63.821 62.100 0.026 0.000 1.144 1101 T CB -0.561 68.320 68.868 0.021 0.000 0.864 1101 T HN 0.416 nan 8.240 nan 0.000 0.444 1102 I N 0.782 121.396 120.570 0.072 0.000 2.226 1102 I HA -0.173 3.997 4.170 0.000 0.000 0.245 1102 I C 2.546 178.770 176.117 0.179 0.000 1.100 1102 I CA 1.203 62.601 61.300 0.163 0.000 1.374 1102 I CB -0.314 37.767 38.000 0.134 0.000 1.057 1102 I HN 0.165 nan 8.210 nan 0.000 0.413 1103 K N 1.642 122.111 120.400 0.116 0.000 2.032 1103 K HA -0.233 4.087 4.320 0.000 0.000 0.209 1103 K C 2.291 178.901 176.600 0.018 0.000 1.048 1103 K CA 1.611 57.938 56.287 0.067 0.000 0.927 1103 K CB -0.355 32.158 32.500 0.022 0.000 0.712 1103 K HN 0.075 nan 8.250 nan 0.000 0.441 1104 R N 0.798 121.297 120.500 -0.002 0.000 2.094 1104 R HA -0.192 4.148 4.340 0.000 0.000 0.239 1104 R C 1.967 178.216 176.300 -0.085 0.000 1.137 1104 R CA 2.312 58.389 56.100 -0.038 0.000 0.943 1104 R CB -0.241 30.038 30.300 -0.036 0.000 0.850 1104 R HN 0.217 nan 8.270 nan 0.000 0.433 1105 K N 0.135 120.454 120.400 -0.135 0.000 2.147 1105 K HA -0.155 4.165 4.320 0.000 0.000 0.205 1105 K C 2.060 178.455 176.600 -0.341 0.000 1.049 1105 K CA 1.064 57.146 56.287 -0.342 0.000 0.936 1105 K CB -0.183 31.946 32.500 -0.618 0.000 0.722 1105 K HN 0.124 nan 8.250 nan 0.000 0.446 1106 L N 1.651 122.820 121.223 -0.089 0.000 2.109 1106 L HA -0.134 4.207 4.340 0.000 0.000 0.207 1106 L C 1.422 178.276 176.870 -0.027 0.000 1.086 1106 L CA 1.866 56.733 54.840 0.045 0.000 0.760 1106 L CB -0.352 41.779 42.059 0.121 0.000 0.910 1106 L HN 0.094 nan 8.230 nan 0.000 0.437 1107 D N -1.136 119.239 120.400 -0.042 0.000 2.117 1107 D HA -0.119 4.521 4.640 0.000 0.000 0.198 1107 D C 1.910 178.177 176.300 -0.054 0.000 0.982 1107 D CA 1.792 55.765 54.000 -0.045 0.000 0.828 1107 D CB -0.154 40.620 40.800 -0.043 0.000 0.967 1107 D HN 0.470 nan 8.370 nan 0.000 0.464 1108 T N -2.834 111.674 114.554 -0.077 0.000 3.148 1108 T HA 0.300 4.650 4.350 0.000 0.000 0.253 1108 T C 1.523 176.174 174.700 -0.081 0.000 1.134 1108 T CA 0.552 62.606 62.100 -0.077 0.000 1.051 1108 T CB 0.143 68.959 68.868 -0.087 0.000 0.959 1108 T HN 0.199 nan 8.240 nan 0.000 0.525 1109 G N 1.491 110.241 108.800 -0.084 0.000 2.176 1109 G HA2 -0.321 3.639 3.960 0.000 0.000 0.252 1109 G HA3 -0.321 3.639 3.960 0.000 0.000 0.252 1109 G C 0.398 175.239 174.900 -0.098 0.000 1.024 1109 G CA 0.431 45.492 45.100 -0.064 0.000 0.755 1109 G HN 0.605 nan 8.290 nan 0.000 0.507 1110 Q N -1.291 118.385 119.800 -0.206 0.000 2.444 1110 Q HA 0.169 4.509 4.340 0.000 0.000 0.206 1110 Q C -0.119 175.707 176.000 -0.290 0.000 0.948 1110 Q CA 0.249 55.895 55.803 -0.261 0.000 0.946 1110 Q CB 0.105 28.637 28.738 -0.344 0.000 1.027 1110 Q HN 0.602 nan 8.270 nan 0.000 0.513 1111 Y N 0.540 120.791 120.300 -0.081 0.000 2.353 1111 Y HA 0.157 4.708 4.550 0.000 0.000 0.340 1111 Y C 0.745 176.569 175.900 -0.126 0.000 0.972 1111 Y CA -0.858 57.162 58.100 -0.134 0.000 1.157 1111 Y CB 1.329 39.704 38.460 -0.141 0.000 1.157 1111 Y HN 0.043 nan 8.280 nan 0.000 0.495 1112 Q N 1.628 121.442 119.800 0.024 0.000 2.269 1112 Q HA 0.094 4.434 4.340 0.000 0.000 0.201 1112 Q C -0.382 175.634 176.000 0.026 0.000 0.946 1112 Q CA 0.783 56.612 55.803 0.043 0.000 0.877 1112 Q CB 0.705 29.481 28.738 0.064 0.000 0.963 1112 Q HN 0.720 nan 8.270 nan 0.000 0.472 1113 E N -0.186 119.905 120.200 -0.183 0.000 2.356 1113 E HA 0.203 4.554 4.350 0.000 0.000 0.275 1113 E C -2.288 173.972 176.600 -0.566 0.000 0.904 1113 E CA -2.092 54.097 56.400 -0.351 0.000 0.757 1113 E CB 2.246 31.901 29.700 -0.075 0.000 1.232 1113 E HN -0.268 nan 8.360 nan 0.000 0.442 1114 P HA -0.209 nan 4.420 nan 0.000 0.215 1114 P C 1.289 178.481 177.300 -0.179 0.000 1.157 1114 P CA 1.479 64.373 63.100 -0.344 0.000 0.874 1114 P CB -0.150 31.383 31.700 -0.277 0.000 0.790 1115 W N 0.394 121.665 121.300 -0.048 0.000 2.364 1115 W HA -0.152 4.508 4.660 0.000 0.000 0.281 1115 W C 1.330 177.847 176.519 -0.003 0.000 1.219 1115 W CA 0.826 58.178 57.345 0.012 0.000 1.220 1115 W CB -1.626 27.850 29.460 0.027 0.000 1.127 1115 W HN 0.123 nan 8.180 nan 0.000 0.556 1116 Q N 0.141 119.364 119.800 -0.961 0.000 2.119 1116 Q HA -0.235 4.105 4.340 0.000 0.000 0.201 1116 Q C 2.211 177.889 176.000 -0.538 0.000 0.972 1116 Q CA 2.108 57.409 55.803 -0.837 0.000 0.847 1116 Q CB -0.698 27.530 28.738 -0.851 0.000 0.903 1116 Q HN 0.428 nan 8.270 nan 0.000 0.433 1117 Y N 0.743 120.507 120.300 -0.894 0.000 2.163 1117 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 1117 Y C 2.035 177.715 175.900 -0.368 0.000 1.136 1117 Y CA 1.130 58.625 58.100 -1.008 0.000 1.147 1117 Y CB -0.360 37.583 38.460 -0.863 0.000 0.987 1117 Y HN -0.185 nan 8.280 nan 0.000 0.509 1118 V N 0.936 120.742 119.914 -0.181 0.000 2.324 1118 V HA -0.326 3.794 4.120 0.000 0.000 0.250 1118 V C 1.999 178.131 176.094 0.064 0.000 1.060 1118 V CA 2.285 64.601 62.300 0.026 0.000 1.042 1118 V CB -0.751 31.277 31.823 0.342 0.000 0.650 1118 V HN 0.388 nan 8.190 nan 0.000 0.450 1119 D N -0.226 120.223 120.400 0.081 0.000 2.117 1119 D HA -0.144 4.496 4.640 0.000 0.000 0.197 1119 D C 1.973 178.276 176.300 0.004 0.000 0.987 1119 D CA 1.214 55.299 54.000 0.142 0.000 0.829 1119 D CB -0.302 40.633 40.800 0.226 0.000 0.961 1119 D HN 0.397 nan 8.370 nan 0.000 0.460 1120 D N -0.067 120.248 120.400 -0.140 0.000 2.117 1120 D HA -0.093 4.547 4.640 0.000 0.000 0.198 1120 D C 2.191 178.249 176.300 -0.403 0.000 0.982 1120 D CA 0.256 54.148 54.000 -0.180 0.000 0.828 1120 D CB -0.068 40.678 40.800 -0.089 0.000 0.967 1120 D HN 0.136 nan 8.370 nan 0.000 0.464 1121 I N -0.201 119.952 120.570 -0.696 0.000 2.127 1121 I HA -0.254 3.916 4.170 0.000 0.000 0.241 1121 I C 2.290 177.650 176.117 -1.261 0.000 1.075 1121 I CA 1.108 61.685 61.300 -1.206 0.000 1.334 1121 I CB -1.219 35.739 38.000 -1.737 0.000 1.040 1121 I HN 0.189 nan 8.210 nan 0.000 0.405 1122 W N 0.469 121.416 121.300 -0.587 0.000 2.402 1122 W HA -0.183 4.478 4.660 0.000 0.000 0.286 1122 W C 2.454 178.866 176.519 -0.179 0.000 1.221 1122 W CA 0.345 57.541 57.345 -0.249 0.000 1.257 1122 W CB -0.595 28.861 29.460 -0.007 0.000 1.120 1122 W HN 0.090 nan 8.180 nan 0.000 0.551 1123 L N 0.546 121.768 121.223 -0.001 0.000 2.046 1123 L HA -0.188 4.152 4.340 0.000 0.000 0.208 1123 L C 2.325 179.153 176.870 -0.070 0.000 1.077 1123 L CA 2.054 56.899 54.840 0.009 0.000 0.747 1123 L CB -0.941 41.120 42.059 0.002 0.000 0.896 1123 L HN 0.137 nan 8.230 nan 0.000 0.432 1124 M N -1.760 117.685 119.600 -0.259 0.000 2.086 1124 M HA -0.230 4.250 4.480 0.000 0.000 0.261 1124 M C 2.106 178.281 176.300 -0.208 0.000 1.067 1124 M CA 1.925 57.073 55.300 -0.255 0.000 1.116 1124 M CB -0.227 32.099 32.600 -0.457 0.000 1.348 1124 M HN 0.232 nan 8.290 nan 0.000 0.407 1125 F N 1.358 121.034 119.950 -0.457 0.000 2.095 1125 F HA -0.219 4.308 4.527 0.000 0.000 0.298 1125 F C 2.374 177.808 175.800 -0.610 0.000 1.104 1125 F CA 1.286 58.800 58.000 -0.811 0.000 1.232 1125 F CB -1.768 36.595 39.000 -1.062 0.000 0.987 1125 F HN 0.315 nan 8.300 nan 0.000 0.475 1126 N N 0.472 119.215 118.700 0.072 0.000 2.223 1126 N HA -0.156 4.584 4.740 0.000 0.000 0.185 1126 N C 1.511 177.146 175.510 0.209 0.000 1.016 1126 N CA 0.975 54.199 53.050 0.290 0.000 0.863 1126 N CB -0.602 38.085 38.487 0.335 0.000 0.983 1126 N HN 0.268 nan 8.380 nan 0.000 0.429 1127 N N 1.281 120.056 118.700 0.125 0.000 2.104 1127 N HA -0.087 4.653 4.740 0.000 0.000 0.190 1127 N C 1.677 177.305 175.510 0.197 0.000 1.024 1127 N CA 1.261 54.393 53.050 0.137 0.000 0.853 1127 N CB -0.424 38.136 38.487 0.121 0.000 1.008 1127 N HN 0.244 nan 8.380 nan 0.000 0.424 1128 A N 0.520 123.428 122.820 0.146 0.000 1.872 1128 A HA -0.090 4.230 4.320 0.000 0.000 0.214 1128 A C 1.926 179.630 177.584 0.199 0.000 1.187 1128 A CA 0.874 53.018 52.037 0.178 0.000 0.614 1128 A CB -0.899 18.209 19.000 0.180 0.000 0.826 1128 A HN 0.322 nan 8.150 nan 0.000 0.442 1129 W N -0.386 120.952 121.300 0.064 0.000 2.342 1129 W HA -0.123 4.538 4.660 0.000 0.000 0.297 1129 W C 2.008 178.654 176.519 0.212 0.000 1.213 1129 W CA 1.235 58.555 57.345 -0.041 0.000 1.251 1129 W CB -1.142 28.242 29.460 -0.127 0.000 1.136 1129 W HN 0.420 nan 8.180 nan 0.000 0.526 1130 L N -0.525 120.940 121.223 0.404 0.000 2.044 1130 L HA -0.183 4.157 4.340 0.000 0.000 0.205 1130 L C 2.395 179.424 176.870 0.266 0.000 1.075 1130 L CA 1.922 56.941 54.840 0.298 0.000 0.747 1130 L CB -1.548 40.648 42.059 0.228 0.000 0.903 1130 L HN -0.021 nan 8.230 nan 0.000 0.435 1131 Y N 0.270 120.669 120.300 0.166 0.000 2.337 1131 Y HA 0.066 4.616 4.550 0.000 0.000 0.293 1131 Y C 0.847 176.847 175.900 0.166 0.000 1.123 1131 Y CA 0.469 58.648 58.100 0.131 0.000 1.201 1131 Y CB 0.053 38.593 38.460 0.133 0.000 1.011 1131 Y HN 0.259 nan 8.280 nan 0.000 0.545 1132 N N 1.614 120.438 118.700 0.207 0.000 2.456 1132 N HA 0.188 4.928 4.740 0.000 0.000 0.288 1132 N C -0.778 174.839 175.510 0.178 0.000 1.059 1132 N CA -0.453 52.691 53.050 0.157 0.000 0.946 1132 N CB 0.992 39.659 38.487 0.300 0.000 1.150 1132 N HN 0.204 nan 8.380 nan 0.000 0.479 1133 R N 1.265 121.771 120.500 0.009 0.000 2.640 1133 R HA 0.001 4.341 4.340 0.000 0.000 0.270 1133 R C 1.489 177.662 176.300 -0.212 0.000 1.024 1133 R CA 0.115 56.169 56.100 -0.077 0.000 1.085 1133 R CB 0.179 30.421 30.300 -0.096 0.000 0.963 1133 R HN 0.648 nan 8.270 nan 0.000 0.426 1134 K N 1.212 121.305 120.400 -0.511 0.000 2.442 1134 K HA -0.111 4.209 4.320 0.000 0.000 0.198 1134 K C 1.628 177.874 176.600 -0.591 0.000 1.044 1134 K CA 1.999 57.575 56.287 -1.184 0.000 0.948 1134 K CB -0.686 31.309 32.500 -0.842 0.000 0.762 1134 K HN 0.859 nan 8.250 nan 0.000 0.472 1135 T N -1.643 112.744 114.554 -0.278 0.000 3.069 1135 T HA 0.149 4.499 4.350 0.000 0.000 0.252 1135 T C 0.998 175.658 174.700 -0.068 0.000 1.053 1135 T CA 0.313 62.332 62.100 -0.135 0.000 0.964 1135 T CB -0.392 68.416 68.868 -0.101 0.000 1.005 1135 T HN 0.461 nan 8.240 nan 0.000 0.532 1136 S N 0.661 116.336 115.700 -0.041 0.000 2.617 1136 S HA 0.387 4.857 4.470 0.000 0.000 0.269 1136 S C 1.276 175.871 174.600 -0.008 0.000 1.292 1136 S CA -0.959 57.235 58.200 -0.010 0.000 1.010 1136 S CB 1.872 65.084 63.200 0.021 0.000 0.944 1136 S HN 0.366 nan 8.310 nan 0.000 0.536 1137 R N 0.740 121.172 120.500 -0.115 0.000 2.083 1137 R HA -0.091 4.250 4.340 0.000 0.000 0.237 1137 R C 1.810 177.875 176.300 -0.392 0.000 1.137 1137 R CA 1.946 57.854 56.100 -0.319 0.000 0.951 1137 R CB -0.925 29.111 30.300 -0.440 0.000 0.851 1137 R HN 0.661 nan 8.270 nan 0.000 0.434 1138 V N 0.373 120.159 119.914 -0.214 0.000 2.332 1138 V HA -0.277 3.843 4.120 0.000 0.000 0.248 1138 V C 2.039 178.242 176.094 0.181 0.000 1.055 1138 V CA 1.999 64.256 62.300 -0.072 0.000 1.038 1138 V CB -0.789 30.997 31.823 -0.061 0.000 0.651 1138 V HN 0.418 nan 8.190 nan 0.000 0.450 1139 Y N 1.111 121.473 120.300 0.104 0.000 2.128 1139 Y HA -0.321 4.229 4.550 0.000 0.000 0.284 1139 Y C 2.556 178.624 175.900 0.279 0.000 1.154 1139 Y CA 2.153 60.398 58.100 0.241 0.000 1.149 1139 Y CB -0.003 38.585 38.460 0.213 0.000 0.976 1139 Y HN 0.132 nan 8.280 nan 0.000 0.505 1140 K N -0.851 119.811 120.400 0.436 0.000 2.057 1140 K HA -0.155 4.165 4.320 0.000 0.000 0.206 1140 K C 1.768 178.596 176.600 0.379 0.000 1.050 1140 K CA 1.480 57.989 56.287 0.370 0.000 0.935 1140 K CB -0.615 32.041 32.500 0.262 0.000 0.715 1140 K HN 0.285 nan 8.250 nan 0.000 0.439 1141 Y N 0.596 120.998 120.300 0.170 0.000 2.081 1141 Y HA -0.350 4.201 4.550 0.000 0.000 0.280 1141 Y C 2.658 178.589 175.900 0.052 0.000 1.163 1141 Y CA 0.319 58.508 58.100 0.148 0.000 1.135 1141 Y CB -1.345 37.261 38.460 0.244 0.000 0.970 1141 Y HN 0.191 nan 8.280 nan 0.000 0.498 1142 C N -0.368 119.080 119.300 0.246 0.000 2.398 1142 C HA -0.228 4.232 4.460 0.000 0.000 0.276 1142 C C 2.984 177.746 174.990 -0.380 0.000 1.222 1142 C CA 1.902 60.760 59.018 -0.267 0.000 1.746 1142 C CB -1.293 26.205 27.740 -0.405 0.000 2.039 1142 C HN 0.578 nan 8.230 nan 0.000 0.470 1143 S N 0.349 116.088 115.700 0.065 0.000 2.368 1143 S HA -0.184 4.286 4.470 0.000 0.000 0.225 1143 S C 1.797 176.393 174.600 -0.007 0.000 1.030 1143 S CA 1.856 60.174 58.200 0.196 0.000 0.999 1143 S CB -0.424 62.945 63.200 0.281 0.000 0.844 1143 S HN 0.711 nan 8.310 nan 0.000 0.459 1144 K N 1.972 122.370 120.400 -0.002 0.000 2.026 1144 K HA 0.030 4.350 4.320 0.000 0.000 0.208 1144 K C 1.850 178.369 176.600 -0.135 0.000 1.048 1144 K CA 1.297 57.563 56.287 -0.034 0.000 0.929 1144 K CB -0.774 31.727 32.500 0.001 0.000 0.713 1144 K HN 0.306 nan 8.250 nan 0.000 0.439 1145 L N 0.488 121.557 121.223 -0.257 0.000 2.012 1145 L HA -0.229 4.111 4.340 0.000 0.000 0.210 1145 L C 2.573 179.181 176.870 -0.436 0.000 1.073 1145 L CA 1.784 56.432 54.840 -0.320 0.000 0.748 1145 L CB -0.926 40.886 42.059 -0.412 0.000 0.891 1145 L HN 0.402 nan 8.230 nan 0.000 0.431 1146 S N 0.027 115.182 115.700 -0.908 0.000 2.372 1146 S HA -0.285 4.185 4.470 0.000 0.000 0.227 1146 S C 1.788 176.308 174.600 -0.134 0.000 1.044 1146 S CA 2.132 59.866 58.200 -0.776 0.000 1.050 1146 S CB -0.198 62.736 63.200 -0.443 0.000 0.901 1146 S HN 0.497 nan 8.310 nan 0.000 0.447 1147 E N -0.173 119.989 120.200 -0.064 0.000 2.106 1147 E HA -0.067 4.283 4.350 0.000 0.000 0.192 1147 E C 2.220 178.845 176.600 0.042 0.000 0.984 1147 E CA 1.297 57.715 56.400 0.029 0.000 0.806 1147 E CB -0.230 29.484 29.700 0.023 0.000 0.750 1147 E HN 0.418 nan 8.360 nan 0.000 0.458 1148 V N 1.091 121.018 119.914 0.022 0.000 2.295 1148 V HA -0.249 3.871 4.120 0.000 0.000 0.246 1148 V C 2.003 178.159 176.094 0.104 0.000 1.049 1148 V CA 1.705 64.033 62.300 0.048 0.000 1.024 1148 V CB -0.502 31.341 31.823 0.033 0.000 0.648 1148 V HN 0.222 nan 8.190 nan 0.000 0.447 1149 F N 1.245 121.181 119.950 -0.023 0.000 2.091 1149 F HA -0.217 4.310 4.527 0.000 0.000 0.299 1149 F C 2.453 178.289 175.800 0.060 0.000 1.103 1149 F CA 2.175 60.182 58.000 0.012 0.000 1.228 1149 F CB -0.368 38.628 39.000 -0.006 0.000 0.984 1149 F HN 0.234 nan 8.300 nan 0.000 0.477 1150 E N -0.439 119.834 120.200 0.122 0.000 2.085 1150 E HA -0.292 4.058 4.350 0.000 0.000 0.194 1150 E C 2.150 178.740 176.600 -0.017 0.000 0.994 1150 E CA 1.681 58.128 56.400 0.079 0.000 0.801 1150 E CB -0.315 29.498 29.700 0.189 0.000 0.743 1150 E HN 0.623 nan 8.360 nan 0.000 0.453 1151 Q N 0.210 120.008 119.800 -0.002 0.000 2.119 1151 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 1151 Q C 2.068 178.037 176.000 -0.052 0.000 0.972 1151 Q CA 0.850 56.644 55.803 -0.014 0.000 0.847 1151 Q CB 0.095 28.836 28.738 0.005 0.000 0.903 1151 Q HN 0.189 nan 8.270 nan 0.000 0.433 1152 E N 0.606 120.751 120.200 -0.091 0.000 2.046 1152 E HA -0.136 4.214 4.350 0.000 0.000 0.190 1152 E C 1.947 178.439 176.600 -0.180 0.000 0.982 1152 E CA 0.741 57.074 56.400 -0.111 0.000 0.800 1152 E CB -0.116 29.534 29.700 -0.083 0.000 0.756 1152 E HN 0.241 nan 8.360 nan 0.000 0.449 1153 I N 1.906 122.258 120.570 -0.362 0.000 2.439 1153 I HA -0.174 3.997 4.170 0.000 0.000 0.251 1153 I C 1.303 177.326 176.117 -0.157 0.000 1.139 1153 I CA 1.094 62.170 61.300 -0.373 0.000 1.438 1153 I CB -0.178 37.358 38.000 -0.774 0.000 1.085 1153 I HN -0.122 nan 8.210 nan 0.000 0.427 1154 D N 0.978 121.313 120.400 -0.107 0.000 2.087 1154 D HA -0.150 4.491 4.640 0.000 0.000 0.192 1154 D C -0.445 175.843 176.300 -0.021 0.000 0.993 1154 D CA 1.929 55.907 54.000 -0.035 0.000 0.828 1154 D CB -1.761 39.032 40.800 -0.013 0.000 0.968 1154 D HN 0.262 nan 8.370 nan 0.000 0.448 1155 P HA -0.065 nan 4.420 nan 0.000 0.218 1155 P C 1.649 178.944 177.300 -0.009 0.000 1.149 1155 P CA 0.603 63.696 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 -0.778 119.121 119.914 -0.025 0.000 2.358 1156 V HA -0.229 3.891 4.120 0.000 0.000 0.246 1156 V C 2.389 178.481 176.094 -0.003 0.000 1.047 1156 V CA 1.639 63.926 62.300 -0.021 0.000 1.035 1156 V CB -1.038 30.759 31.823 -0.043 0.000 0.658 1156 V HN 0.081 nan 8.190 nan 0.000 0.452 1157 M N -0.569 119.032 119.600 0.002 0.000 2.159 1157 M HA -0.178 4.303 4.480 0.000 0.000 0.263 1157 M C 2.234 178.563 176.300 0.048 0.000 1.063 1157 M CA 1.593 56.911 55.300 0.030 0.000 1.110 1157 M CB -1.238 31.389 32.600 0.044 0.000 1.374 1157 M HN 0.443 nan 8.290 nan 0.000 0.411 1158 Q N -0.415 119.407 119.800 0.036 0.000 2.096 1158 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 1158 Q C 2.056 178.086 176.000 0.050 0.000 0.982 1158 Q CA 1.820 57.648 55.803 0.041 0.000 0.850 1158 Q CB -0.273 28.482 28.738 0.027 0.000 0.901 1158 Q HN 0.464 nan 8.270 nan 0.000 0.422 1159 S N 0.360 116.085 115.700 0.042 0.000 2.507 1159 S HA 0.007 4.478 4.470 0.000 0.000 0.235 1159 S C 0.919 175.569 174.600 0.082 0.000 0.988 1159 S CA 0.517 58.746 58.200 0.048 0.000 0.944 1159 S CB 0.001 63.220 63.200 0.032 0.000 0.762 1159 S HN 0.159 nan 8.310 nan 0.000 0.526 1160 L N 0.000 121.287 121.223 0.106 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 0.205 0.000 0.813 1160 L CB 0.000 42.142 42.059 0.139 0.000 0.961 1160 L HN 0.000 nan 8.230 nan 0.000 0.502