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_I DATA FIRST_RESID 1047 DATA SEQUENCE KIFKPEELRQ ALMPTLEALY RQDPESLPFR QPVDPQLLGI PDYFDIVKSP DATA SEQUENCE MDLSTIKRKL DTGQYQEPWQ YVDDIWLMFN NAWLYNRKTS RVYKYCSKLS DATA SEQUENCE EVFEQEIDPV MQSLG 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 1047 K HA 0.000 nan 4.320 nan 0.000 0.191 1047 K C 0.000 176.471 176.600 -0.215 0.000 0.988 1047 K CA 0.000 56.193 56.287 -0.158 0.000 0.838 1047 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 1048 I N 4.690 125.069 120.570 -0.319 0.000 2.545 1048 I HA 0.494 4.664 4.170 0.000 0.000 0.292 1048 I C -0.736 175.168 176.117 -0.355 0.000 1.040 1048 I CA -1.047 60.127 61.300 -0.210 0.000 1.068 1048 I CB 1.460 39.415 38.000 -0.075 0.000 1.251 1048 I HN 0.450 nan 8.210 nan 0.000 0.424 1049 F N 3.360 123.324 119.950 0.023 0.000 2.388 1049 F HA 0.265 4.792 4.527 0.000 0.000 0.358 1049 F C 0.625 176.428 175.800 0.005 0.000 1.122 1049 F CA -0.793 57.215 58.000 0.013 0.000 1.056 1049 F CB 1.437 40.443 39.000 0.009 0.000 1.155 1049 F HN 0.165 nan 8.300 nan 0.000 0.461 1050 K N 4.147 124.631 120.400 0.140 0.000 2.447 1050 K HA 0.073 4.393 4.320 0.000 0.000 0.281 1050 K C -1.743 174.912 176.600 0.092 0.000 1.031 1050 K CA -0.981 55.358 56.287 0.086 0.000 1.019 1050 K CB 0.783 33.312 32.500 0.049 0.000 0.918 1050 K HN 0.385 nan 8.250 nan 0.000 0.476 1051 P HA -0.202 nan 4.420 nan 0.000 0.217 1051 P C 1.115 178.426 177.300 0.018 0.000 1.151 1051 P CA 1.101 64.223 63.100 0.037 0.000 0.849 1051 P CB 0.280 31.991 31.700 0.018 0.000 0.787 1052 E N -0.110 120.100 120.200 0.017 0.000 2.158 1052 E HA -0.173 4.177 4.350 0.000 0.000 0.191 1052 E C 2.019 178.623 176.600 0.007 0.000 0.982 1052 E CA 0.943 57.346 56.400 0.004 0.000 0.823 1052 E CB -0.647 29.054 29.700 0.003 0.000 0.766 1052 E HN 0.335 nan 8.360 nan 0.000 0.468 1053 E N -0.228 119.990 120.200 0.030 0.000 2.110 1053 E HA -0.209 4.141 4.350 0.000 0.000 0.193 1053 E C 1.833 178.449 176.600 0.026 0.000 0.988 1053 E CA 0.949 57.375 56.400 0.043 0.000 0.804 1053 E CB -0.160 29.592 29.700 0.087 0.000 0.745 1053 E HN 0.251 nan 8.360 nan 0.000 0.458 1054 L N 1.624 122.857 121.223 0.017 0.000 1.988 1054 L HA -0.075 4.265 4.340 0.000 0.000 0.207 1054 L C 2.755 179.561 176.870 -0.107 0.000 1.071 1054 L CA 1.895 56.695 54.840 -0.066 0.000 0.744 1054 L CB -0.908 41.107 42.059 -0.073 0.000 0.893 1054 L HN 0.110 nan 8.230 nan 0.000 0.433 1055 R N -0.976 119.480 120.500 -0.073 0.000 2.113 1055 R HA -0.262 4.078 4.340 0.000 0.000 0.244 1055 R C 2.365 178.615 176.300 -0.085 0.000 1.142 1055 R CA 2.143 58.194 56.100 -0.082 0.000 0.953 1055 R CB -0.245 30.027 30.300 -0.046 0.000 0.860 1055 R HN 0.483 nan 8.270 nan 0.000 0.438 1056 Q N -0.977 118.789 119.800 -0.056 0.000 2.119 1056 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 1056 Q C 1.884 177.849 176.000 -0.057 0.000 0.972 1056 Q CA 1.639 57.415 55.803 -0.045 0.000 0.847 1056 Q CB 0.017 28.741 28.738 -0.024 0.000 0.903 1056 Q HN 0.493 nan 8.270 nan 0.000 0.433 1057 A N -0.170 122.608 122.820 -0.070 0.000 1.930 1057 A HA -0.041 4.279 4.320 0.000 0.000 0.215 1057 A C 1.822 179.334 177.584 -0.121 0.000 1.176 1057 A CA 0.768 52.760 52.037 -0.075 0.000 0.632 1057 A CB -0.245 18.718 19.000 -0.062 0.000 0.819 1057 A HN 0.352 nan 8.150 nan 0.000 0.445 1058 L N -1.859 119.240 121.223 -0.207 0.000 2.307 1058 L HA 0.027 4.367 4.340 0.000 0.000 0.211 1058 L C 2.549 179.267 176.870 -0.253 0.000 1.099 1058 L CA 0.743 55.375 54.840 -0.346 0.000 0.816 1058 L CB -0.372 41.234 42.059 -0.755 0.000 0.952 1058 L HN 0.371 nan 8.230 nan 0.000 0.455 1059 M N 1.217 120.714 119.600 -0.172 0.000 2.106 1059 M HA -0.112 4.368 4.480 0.000 0.000 0.259 1059 M C -0.751 175.534 176.300 -0.025 0.000 1.068 1059 M CA 2.254 57.502 55.300 -0.086 0.000 1.100 1059 M CB -1.171 31.388 32.600 -0.068 0.000 1.351 1059 M HN -0.070 nan 8.290 nan 0.000 0.404 1060 P HA -0.129 nan 4.420 nan 0.000 0.216 1060 P C 1.524 178.848 177.300 0.040 0.000 1.150 1060 P CA 2.293 65.395 63.100 0.003 0.000 0.837 1060 P CB -0.696 30.998 31.700 -0.009 0.000 0.786 1061 T N -2.613 111.974 114.554 0.056 0.000 2.821 1061 T HA -0.119 4.231 4.350 0.000 0.000 0.267 1061 T C 1.749 176.594 174.700 0.241 0.000 1.046 1061 T CA 0.795 62.976 62.100 0.135 0.000 1.139 1061 T CB -1.177 67.781 68.868 0.150 0.000 0.871 1061 T HN -0.074 nan 8.240 nan 0.000 0.454 1062 L N 1.279 122.647 121.223 0.242 0.000 2.093 1062 L HA 0.137 4.477 4.340 0.000 0.000 0.208 1062 L C 2.471 179.446 176.870 0.175 0.000 1.085 1062 L CA 1.709 56.694 54.840 0.240 0.000 0.755 1062 L CB -0.704 41.491 42.059 0.226 0.000 0.904 1062 L HN 0.322 nan 8.230 nan 0.000 0.435 1063 E N -0.559 119.708 120.200 0.112 0.000 2.106 1063 E HA -0.176 4.174 4.350 0.000 0.000 0.192 1063 E C 2.193 178.868 176.600 0.125 0.000 0.984 1063 E CA 0.978 57.434 56.400 0.094 0.000 0.806 1063 E CB -0.260 29.461 29.700 0.034 0.000 0.750 1063 E HN 0.642 nan 8.360 nan 0.000 0.458 1064 A N 1.200 124.085 122.820 0.109 0.000 1.902 1064 A HA -0.168 4.152 4.320 0.000 0.000 0.217 1064 A C 2.164 179.809 177.584 0.102 0.000 1.181 1064 A CA 1.051 53.144 52.037 0.093 0.000 0.623 1064 A CB -0.566 18.483 19.000 0.080 0.000 0.818 1064 A HN 0.133 nan 8.150 nan 0.000 0.443 1065 L N -2.623 118.678 121.223 0.130 0.000 2.056 1065 L HA -0.172 4.168 4.340 0.000 0.000 0.207 1065 L C 2.588 179.503 176.870 0.075 0.000 1.078 1065 L CA 1.670 56.562 54.840 0.086 0.000 0.749 1065 L CB -0.677 41.422 42.059 0.067 0.000 0.901 1065 L HN 0.522 nan 8.230 nan 0.000 0.433 1066 Y N 0.865 121.177 120.300 0.021 0.000 2.224 1066 Y HA -0.185 4.365 4.550 -0.000 0.000 0.289 1066 Y C 2.537 178.445 175.900 0.014 0.000 1.146 1066 Y CA 1.431 59.543 58.100 0.021 0.000 1.182 1066 Y CB 0.042 38.516 38.460 0.023 0.000 0.983 1066 Y HN -0.003 nan 8.280 nan 0.000 0.524 1067 R N -0.072 120.536 120.500 0.180 0.000 2.313 1067 R HA -0.010 4.330 4.340 0.000 0.000 0.199 1067 R C 0.068 176.388 176.300 0.034 0.000 0.958 1067 R CA 0.003 56.168 56.100 0.108 0.000 1.047 1067 R CB 0.039 30.394 30.300 0.091 0.000 0.955 1067 R HN 0.166 nan 8.270 nan 0.000 0.481 1068 Q N 1.659 121.461 119.800 0.003 0.000 2.300 1068 Q HA 0.013 4.353 4.340 0.000 0.000 0.262 1068 Q C -1.076 174.871 176.000 -0.087 0.000 1.109 1068 Q CA 0.546 56.322 55.803 -0.045 0.000 0.905 1068 Q CB 0.943 29.645 28.738 -0.061 0.000 1.280 1068 Q HN 0.100 nan 8.270 nan 0.000 0.426 1069 D N 3.339 123.690 120.400 -0.081 0.000 2.278 1069 D HA 0.327 4.967 4.640 0.000 0.000 0.245 1069 D C -1.738 174.481 176.300 -0.135 0.000 1.052 1069 D CA -1.753 52.188 54.000 -0.098 0.000 0.834 1069 D CB 1.391 42.164 40.800 -0.045 0.000 1.194 1069 D HN 0.171 nan 8.370 nan 0.000 0.481 1070 P HA 0.135 nan 4.420 nan 0.000 0.261 1070 P C 0.520 177.541 177.300 -0.466 0.000 1.268 1070 P CA 0.149 63.105 63.100 -0.240 0.000 0.833 1070 P CB 0.534 32.147 31.700 -0.146 0.000 1.231 1071 E N 0.806 120.622 120.200 -0.640 0.000 2.097 1071 E HA -0.186 4.164 4.350 0.000 0.000 0.196 1071 E C 2.036 178.581 176.600 -0.092 0.000 1.000 1071 E CA 2.047 58.018 56.400 -0.716 0.000 0.804 1071 E CB -0.777 28.688 29.700 -0.392 0.000 0.740 1071 E HN 0.376 nan 8.360 nan 0.000 0.454 1072 S N 0.016 115.680 115.700 -0.060 0.000 2.522 1072 S HA -0.005 4.465 4.470 0.000 0.000 0.227 1072 S C 1.865 176.509 174.600 0.073 0.000 0.986 1072 S CA 0.152 58.387 58.200 0.058 0.000 0.929 1072 S CB -0.329 62.790 63.200 -0.136 0.000 0.769 1072 S HN 0.174 nan 8.310 nan 0.000 0.529 1073 L N 1.364 122.590 121.223 0.004 0.000 2.021 1073 L HA -0.076 4.264 4.340 0.000 0.000 0.215 1073 L C -0.695 176.131 176.870 -0.073 0.000 1.074 1073 L CA 1.579 56.399 54.840 -0.033 0.000 0.760 1073 L CB -1.756 40.311 42.059 0.013 0.000 0.889 1073 L HN 0.315 nan 8.230 nan 0.000 0.433 1074 P HA -0.090 nan 4.420 nan 0.000 0.237 1074 P C 0.658 177.586 177.300 -0.620 0.000 1.178 1074 P CA 1.151 63.991 63.100 -0.433 0.000 0.766 1074 P CB 0.028 31.343 31.700 -0.643 0.000 0.876 1075 F N -1.727 118.170 119.950 -0.087 0.000 2.654 1075 F HA 0.325 4.852 4.527 0.000 0.000 0.303 1075 F C 1.832 177.547 175.800 -0.143 0.000 1.099 1075 F CA -0.190 57.743 58.000 -0.111 0.000 1.270 1075 F CB -0.010 38.923 39.000 -0.112 0.000 1.024 1075 F HN -0.247 nan 8.300 nan 0.000 0.548 1076 R N 0.402 120.869 120.500 -0.054 0.000 2.246 1076 R HA 0.090 4.430 4.340 0.000 0.000 0.199 1076 R C 0.493 176.815 176.300 0.037 0.000 0.984 1076 R CA 0.450 56.497 56.100 -0.087 0.000 1.015 1076 R CB 0.177 30.348 30.300 -0.216 0.000 0.930 1076 R HN 0.227 nan 8.270 nan 0.000 0.475 1077 Q N 0.334 120.131 119.800 -0.005 0.000 2.456 1077 Q HA 0.452 4.792 4.340 0.000 0.000 0.283 1077 Q C -3.061 172.924 176.000 -0.024 0.000 1.084 1077 Q CA -2.993 52.811 55.803 0.001 0.000 0.801 1077 Q CB 1.457 30.186 28.738 -0.016 0.000 1.434 1077 Q HN -0.257 nan 8.270 nan 0.000 0.419 1078 P HA 0.061 nan 4.420 nan 0.000 0.267 1078 P C -0.375 176.878 177.300 -0.079 0.000 1.200 1078 P CA -0.263 62.832 63.100 -0.009 0.000 0.772 1078 P CB 0.467 32.184 31.700 0.029 0.000 0.855 1079 V N 2.886 122.711 119.914 -0.149 0.000 2.572 1079 V HA 0.049 4.169 4.120 0.000 0.000 0.291 1079 V C 0.603 176.526 176.094 -0.285 0.000 1.039 1079 V CA 0.636 62.718 62.300 -0.364 0.000 1.055 1079 V CB 0.398 31.709 31.823 -0.854 0.000 0.969 1079 V HN 0.526 nan 8.190 nan 0.000 0.482 1080 D N 6.705 126.946 120.400 -0.265 0.000 2.477 1080 D HA 0.367 5.007 4.640 0.000 0.000 0.239 1080 D C -1.781 174.380 176.300 -0.232 0.000 1.102 1080 D CA -2.173 51.727 54.000 -0.167 0.000 0.901 1080 D CB 2.038 42.786 40.800 -0.086 0.000 1.026 1080 D HN 0.185 nan 8.370 nan 0.000 0.515 1081 P HA -0.145 nan 4.420 nan 0.000 0.218 1081 P C 1.467 178.687 177.300 -0.132 0.000 1.148 1081 P CA 1.607 64.530 63.100 -0.295 0.000 0.822 1081 P CB 0.319 31.785 31.700 -0.391 0.000 0.784 1082 Q N -0.209 119.550 119.800 -0.069 0.000 2.002 1082 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 1082 Q C 2.173 178.148 176.000 -0.042 0.000 0.988 1082 Q CA 1.817 57.603 55.803 -0.028 0.000 0.843 1082 Q CB -1.843 26.897 28.738 0.002 0.000 0.908 1082 Q HN 0.109 nan 8.270 nan 0.000 0.420 1083 L N 0.076 121.267 121.223 -0.053 0.000 2.017 1083 L HA 0.002 4.342 4.340 0.000 0.000 0.208 1083 L C 2.536 179.368 176.870 -0.064 0.000 1.073 1083 L CA 1.635 56.444 54.840 -0.052 0.000 0.745 1083 L CB -0.699 41.327 42.059 -0.055 0.000 0.894 1083 L HN 0.520 nan 8.230 nan 0.000 0.432 1084 L N -0.763 120.402 121.223 -0.096 0.000 2.465 1084 L HA 0.072 4.412 4.340 0.000 0.000 0.224 1084 L C 1.235 178.063 176.870 -0.071 0.000 1.145 1084 L CA 0.597 55.377 54.840 -0.100 0.000 0.834 1084 L CB -0.744 41.220 42.059 -0.159 0.000 0.944 1084 L HN 0.542 nan 8.230 nan 0.000 0.451 1085 G N 1.946 110.710 108.800 -0.060 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 0.284 175.172 174.900 -0.019 0.000 1.067 1085 G CA 0.441 45.522 45.100 -0.033 0.000 0.902 1085 G HN 0.566 nan 8.290 nan 0.000 0.500 1086 I N -3.561 116.985 120.570 -0.040 0.000 2.833 1086 I HA 0.388 4.558 4.170 0.000 0.000 0.286 1086 I C -1.466 174.644 176.117 -0.011 0.000 1.287 1086 I CA -2.650 58.656 61.300 0.010 0.000 1.046 1086 I CB 1.374 39.396 38.000 0.037 0.000 1.612 1086 I HN -0.122 nan 8.210 nan 0.000 0.585 1087 P HA -0.198 nan 4.420 nan 0.000 0.217 1087 P C 1.015 178.339 177.300 0.039 0.000 1.148 1087 P CA 1.492 64.601 63.100 0.016 0.000 0.828 1087 P CB 0.025 31.745 31.700 0.034 0.000 0.783 1088 D N -2.099 118.349 120.400 0.080 0.000 2.349 1088 D HA -0.167 4.473 4.640 0.000 0.000 0.224 1088 D C 1.712 178.071 176.300 0.098 0.000 1.029 1088 D CA 0.074 54.141 54.000 0.111 0.000 0.879 1088 D CB -1.191 39.697 40.800 0.146 0.000 0.906 1088 D HN 0.182 nan 8.370 nan 0.000 0.528 1089 Y N 0.895 121.084 120.300 -0.185 0.000 2.114 1089 Y HA -0.212 4.338 4.550 0.000 0.000 0.282 1089 Y C 1.425 177.162 175.900 -0.272 0.000 1.165 1089 Y CA 1.722 59.527 58.100 -0.492 0.000 1.148 1089 Y CB -0.370 37.579 38.460 -0.852 0.000 0.972 1089 Y HN -0.131 nan 8.280 nan 0.000 0.504 1090 F N 0.320 120.248 119.950 -0.038 0.000 2.661 1090 F HA -0.058 4.469 4.527 0.000 0.000 0.298 1090 F C 1.906 177.662 175.800 -0.072 0.000 1.137 1090 F CA 0.730 58.682 58.000 -0.080 0.000 1.454 1090 F CB -0.665 38.347 39.000 0.020 0.000 1.103 1090 F HN 0.107 nan 8.300 nan 0.000 0.577 1091 D N -0.019 120.452 120.400 0.118 0.000 2.178 1091 D HA -0.103 4.537 4.640 0.000 0.000 0.202 1091 D C 2.377 178.704 176.300 0.046 0.000 0.974 1091 D CA 1.084 55.132 54.000 0.081 0.000 0.841 1091 D CB 0.104 40.951 40.800 0.079 0.000 0.953 1091 D HN 0.146 nan 8.370 nan 0.000 0.478 1092 I N 0.154 120.730 120.570 0.009 0.000 2.556 1092 I HA -0.007 4.163 4.170 0.000 0.000 0.251 1092 I C 0.814 176.895 176.117 -0.061 0.000 1.105 1092 I CA 0.495 61.803 61.300 0.013 0.000 1.436 1092 I CB -0.464 37.612 38.000 0.126 0.000 1.139 1092 I HN -0.243 nan 8.210 nan 0.000 0.438 1093 V N 3.783 123.555 119.914 -0.236 0.000 2.304 1093 V HA 0.199 4.319 4.120 0.000 0.000 0.269 1093 V C 1.237 177.303 176.094 -0.048 0.000 1.036 1093 V CA -0.379 61.774 62.300 -0.245 0.000 0.840 1093 V CB 1.190 32.593 31.823 -0.699 0.000 1.036 1093 V HN 0.186 nan 8.190 nan 0.000 0.466 1094 K N 1.857 122.256 120.400 -0.002 0.000 2.243 1094 K HA 0.139 4.459 4.320 0.000 0.000 0.201 1094 K C 0.658 177.266 176.600 0.012 0.000 1.051 1094 K CA 0.474 56.770 56.287 0.015 0.000 0.970 1094 K CB 0.380 32.889 32.500 0.015 0.000 0.755 1094 K HN 0.541 nan 8.250 nan 0.000 0.465 1095 S N 2.424 118.142 115.700 0.030 0.000 2.130 1095 S HA 0.314 4.784 4.470 0.000 0.000 0.165 1095 S C -2.690 171.951 174.600 0.069 0.000 1.677 1095 S CA -1.239 56.983 58.200 0.035 0.000 1.227 1095 S CB 1.552 64.773 63.200 0.035 0.000 1.115 1095 S HN -0.046 nan 8.310 nan 0.000 0.452 1096 P HA 0.255 nan 4.420 nan 0.000 0.264 1096 P C -0.424 176.941 177.300 0.109 0.000 1.183 1096 P CA -0.036 63.181 63.100 0.195 0.000 0.763 1096 P CB 0.341 32.228 31.700 0.311 0.000 0.807 1097 M N 2.775 122.431 119.600 0.094 0.000 2.569 1097 M HA 0.494 4.974 4.480 0.000 0.000 0.279 1097 M C -1.927 174.391 176.300 0.030 0.000 1.253 1097 M CA -0.544 54.776 55.300 0.034 0.000 0.867 1097 M CB 2.173 34.760 32.600 -0.021 0.000 1.727 1097 M HN 0.514 nan 8.290 nan 0.000 0.467 1098 D N 2.007 122.411 120.400 0.006 0.000 2.692 1098 D HA 0.210 4.850 4.640 0.000 0.000 0.290 1098 D C -0.350 175.957 176.300 0.011 0.000 1.281 1098 D CA -0.542 53.472 54.000 0.024 0.000 0.804 1098 D CB 0.589 41.417 40.800 0.047 0.000 1.331 1098 D HN 0.659 nan 8.370 nan 0.000 0.432 1099 L N 0.571 121.820 121.223 0.044 0.000 2.083 1099 L HA -0.183 4.157 4.340 0.000 0.000 0.209 1099 L C 2.749 179.711 176.870 0.153 0.000 1.083 1099 L CA 2.126 57.020 54.840 0.090 0.000 0.752 1099 L CB -0.593 41.557 42.059 0.152 0.000 0.899 1099 L HN 0.574 nan 8.230 nan 0.000 0.433 1100 S N -1.524 114.267 115.700 0.153 0.000 2.355 1100 S HA -0.172 4.298 4.470 0.000 0.000 0.222 1100 S C 1.968 176.608 174.600 0.067 0.000 1.031 1100 S CA 1.513 59.788 58.200 0.125 0.000 0.993 1100 S CB -0.777 62.489 63.200 0.110 0.000 0.859 1100 S HN 0.322 nan 8.310 nan 0.000 0.453 1101 T N 2.894 117.478 114.554 0.050 0.000 2.720 1101 T HA 0.038 4.388 4.350 0.000 0.000 0.268 1101 T C 1.713 176.435 174.700 0.036 0.000 1.037 1101 T CA 1.697 63.814 62.100 0.027 0.000 1.144 1101 T CB -0.538 68.342 68.868 0.021 0.000 0.864 1101 T HN 0.424 nan 8.240 nan 0.000 0.444 1102 I N 0.698 121.311 120.570 0.072 0.000 2.315 1102 I HA -0.134 4.036 4.170 0.000 0.000 0.248 1102 I C 2.509 178.733 176.117 0.179 0.000 1.117 1102 I CA 1.068 62.465 61.300 0.161 0.000 1.404 1102 I CB -0.267 37.812 38.000 0.132 0.000 1.071 1102 I HN 0.164 nan 8.210 nan 0.000 0.419 1103 K N 1.546 122.013 120.400 0.113 0.000 2.026 1103 K HA -0.215 4.105 4.320 0.000 0.000 0.208 1103 K C 2.191 178.804 176.600 0.021 0.000 1.048 1103 K CA 1.470 57.799 56.287 0.070 0.000 0.929 1103 K CB -0.219 32.298 32.500 0.027 0.000 0.713 1103 K HN -0.115 nan 8.250 nan 0.000 0.439 1104 R N 1.049 121.549 120.500 0.000 0.000 2.112 1104 R HA -0.100 4.240 4.340 0.000 0.000 0.242 1104 R C 1.937 178.188 176.300 -0.081 0.000 1.137 1104 R CA 2.190 58.269 56.100 -0.035 0.000 0.944 1104 R CB -0.272 30.008 30.300 -0.033 0.000 0.857 1104 R HN 0.284 nan 8.270 nan 0.000 0.435 1105 K N -0.255 120.069 120.400 -0.126 0.000 2.097 1105 K HA -0.120 4.200 4.320 0.000 0.000 0.206 1105 K C 2.099 178.510 176.600 -0.315 0.000 1.049 1105 K CA 1.351 57.441 56.287 -0.328 0.000 0.933 1105 K CB -0.225 31.909 32.500 -0.610 0.000 0.717 1105 K HN 0.216 nan 8.250 nan 0.000 0.442 1106 L N 1.022 122.196 121.223 -0.082 0.000 2.093 1106 L HA -0.199 4.141 4.340 0.000 0.000 0.208 1106 L C 1.592 178.445 176.870 -0.028 0.000 1.085 1106 L CA 1.294 56.160 54.840 0.043 0.000 0.755 1106 L CB -0.156 41.965 42.059 0.103 0.000 0.904 1106 L HN 0.222 nan 8.230 nan 0.000 0.435 1107 D N -0.924 119.451 120.400 -0.042 0.000 2.149 1107 D HA -0.124 4.516 4.640 0.000 0.000 0.201 1107 D C 1.895 178.164 176.300 -0.053 0.000 0.972 1107 D CA 1.801 55.775 54.000 -0.043 0.000 0.835 1107 D CB -0.055 40.721 40.800 -0.041 0.000 0.966 1107 D HN 0.363 nan 8.370 nan 0.000 0.476 1108 T N -2.603 111.906 114.554 -0.075 0.000 3.194 1108 T HA 0.318 4.668 4.350 0.000 0.000 0.251 1108 T C 1.480 176.131 174.700 -0.082 0.000 1.132 1108 T CA 0.473 62.527 62.100 -0.076 0.000 1.028 1108 T CB 0.042 68.859 68.868 -0.085 0.000 0.976 1108 T HN 0.187 nan 8.240 nan 0.000 0.535 1109 G N 1.524 110.274 108.800 -0.083 0.000 2.198 1109 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 1109 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 1109 G C 0.405 175.246 174.900 -0.099 0.000 1.025 1109 G CA 0.465 45.526 45.100 -0.065 0.000 0.769 1109 G HN 0.617 nan 8.290 nan 0.000 0.507 1110 Q N -1.251 118.426 119.800 -0.204 0.000 2.444 1110 Q HA 0.191 4.531 4.340 0.000 0.000 0.206 1110 Q C -0.180 175.635 176.000 -0.308 0.000 0.948 1110 Q CA 0.166 55.811 55.803 -0.263 0.000 0.946 1110 Q CB 0.122 28.662 28.738 -0.331 0.000 1.027 1110 Q HN 0.597 nan 8.270 nan 0.000 0.513 1111 Y N 0.479 120.729 120.300 -0.083 0.000 2.331 1111 Y HA 0.172 4.722 4.550 -0.000 0.000 0.338 1111 Y C 0.718 176.541 175.900 -0.129 0.000 0.976 1111 Y CA -0.893 57.125 58.100 -0.137 0.000 1.137 1111 Y CB 1.404 39.776 38.460 -0.146 0.000 1.172 1111 Y HN 0.039 nan 8.280 nan 0.000 0.478 1112 Q N 1.559 121.368 119.800 0.015 0.000 2.302 1112 Q HA 0.102 4.442 4.340 0.000 0.000 0.202 1112 Q C -0.395 175.610 176.000 0.009 0.000 0.936 1112 Q CA 0.767 56.589 55.803 0.032 0.000 0.886 1112 Q CB 0.719 29.489 28.738 0.054 0.000 0.986 1112 Q HN 0.724 nan 8.270 nan 0.000 0.487 1113 E N -0.135 119.941 120.200 -0.206 0.000 2.383 1113 E HA 0.207 4.557 4.350 0.000 0.000 0.275 1113 E C -2.281 173.967 176.600 -0.585 0.000 0.918 1113 E CA -2.122 54.051 56.400 -0.379 0.000 0.764 1113 E CB 2.235 31.853 29.700 -0.137 0.000 1.252 1113 E HN -0.272 nan 8.360 nan 0.000 0.449 1114 P HA -0.220 nan 4.420 nan 0.000 0.216 1114 P C 1.288 178.468 177.300 -0.200 0.000 1.157 1114 P CA 1.571 64.456 63.100 -0.358 0.000 0.880 1114 P CB -0.170 31.358 31.700 -0.286 0.000 0.791 1115 W N 0.309 121.583 121.300 -0.045 0.000 2.364 1115 W HA -0.152 4.508 4.660 0.000 0.000 0.281 1115 W C 1.371 177.892 176.519 0.003 0.000 1.219 1115 W CA 0.809 58.165 57.345 0.017 0.000 1.220 1115 W CB -1.656 27.823 29.460 0.032 0.000 1.127 1115 W HN 0.130 nan 8.180 nan 0.000 0.556 1116 Q N 0.265 119.532 119.800 -0.888 0.000 2.084 1116 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 1116 Q C 2.231 177.937 176.000 -0.491 0.000 0.978 1116 Q CA 2.223 57.560 55.803 -0.776 0.000 0.844 1116 Q CB -0.749 27.503 28.738 -0.809 0.000 0.898 1116 Q HN 0.432 nan 8.270 nan 0.000 0.426 1117 Y N 0.798 120.579 120.300 -0.864 0.000 2.163 1117 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 1117 Y C 2.044 177.727 175.900 -0.362 0.000 1.136 1117 Y CA 1.177 58.679 58.100 -0.996 0.000 1.147 1117 Y CB -0.380 37.551 38.460 -0.883 0.000 0.987 1117 Y HN -0.178 nan 8.280 nan 0.000 0.509 1118 V N 1.020 120.834 119.914 -0.166 0.000 2.324 1118 V HA -0.344 3.776 4.120 0.000 0.000 0.250 1118 V C 2.047 178.183 176.094 0.070 0.000 1.060 1118 V CA 2.288 64.604 62.300 0.028 0.000 1.042 1118 V CB -0.804 31.228 31.823 0.350 0.000 0.650 1118 V HN 0.392 nan 8.190 nan 0.000 0.450 1119 D N -0.119 120.350 120.400 0.114 0.000 2.123 1119 D HA -0.167 4.473 4.640 0.000 0.000 0.196 1119 D C 1.970 178.276 176.300 0.011 0.000 0.992 1119 D CA 1.403 55.498 54.000 0.159 0.000 0.833 1119 D CB -0.353 40.593 40.800 0.244 0.000 0.954 1119 D HN 0.409 nan 8.370 nan 0.000 0.455 1120 D N -0.215 120.103 120.400 -0.136 0.000 2.144 1120 D HA -0.085 4.555 4.640 0.000 0.000 0.200 1120 D C 2.175 178.231 176.300 -0.407 0.000 0.978 1120 D CA 0.220 54.113 54.000 -0.179 0.000 0.833 1120 D CB -0.040 40.706 40.800 -0.090 0.000 0.961 1120 D HN 0.144 nan 8.370 nan 0.000 0.470 1121 I N -0.298 119.852 120.570 -0.699 0.000 2.127 1121 I HA -0.240 3.930 4.170 0.000 0.000 0.241 1121 I C 2.250 177.617 176.117 -1.250 0.000 1.075 1121 I CA 1.013 61.584 61.300 -1.215 0.000 1.334 1121 I CB -1.235 35.708 38.000 -1.762 0.000 1.040 1121 I HN 0.178 nan 8.210 nan 0.000 0.405 1122 W N 0.589 121.545 121.300 -0.575 0.000 2.374 1122 W HA -0.197 4.463 4.660 0.000 0.000 0.288 1122 W C 2.455 178.872 176.519 -0.170 0.000 1.218 1122 W CA 0.438 57.646 57.345 -0.228 0.000 1.245 1122 W CB -0.589 28.872 29.460 0.002 0.000 1.126 1122 W HN 0.104 nan 8.180 nan 0.000 0.545 1123 L N 0.438 121.656 121.223 -0.008 0.000 2.056 1123 L HA -0.155 4.185 4.340 0.000 0.000 0.207 1123 L C 2.316 179.145 176.870 -0.069 0.000 1.078 1123 L CA 2.018 56.864 54.840 0.011 0.000 0.749 1123 L CB -0.949 41.114 42.059 0.007 0.000 0.901 1123 L HN 0.127 nan 8.230 nan 0.000 0.433 1124 M N -1.659 117.788 119.600 -0.255 0.000 2.086 1124 M HA -0.231 4.249 4.480 0.000 0.000 0.261 1124 M C 2.101 178.279 176.300 -0.203 0.000 1.067 1124 M CA 1.934 57.085 55.300 -0.248 0.000 1.116 1124 M CB -0.220 32.110 32.600 -0.450 0.000 1.348 1124 M HN 0.242 nan 8.290 nan 0.000 0.407 1125 F N 1.374 121.047 119.950 -0.463 0.000 2.069 1125 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 1125 F C 2.385 177.804 175.800 -0.636 0.000 1.113 1125 F CA 1.336 58.842 58.000 -0.824 0.000 1.214 1125 F CB -1.800 36.561 39.000 -1.066 0.000 0.978 1125 F HN 0.308 nan 8.300 nan 0.000 0.474 1126 N N 0.519 119.262 118.700 0.070 0.000 2.223 1126 N HA -0.168 4.572 4.740 0.000 0.000 0.185 1126 N C 1.512 177.149 175.510 0.211 0.000 1.016 1126 N CA 1.073 54.302 53.050 0.298 0.000 0.863 1126 N CB -0.645 38.046 38.487 0.341 0.000 0.983 1126 N HN 0.272 nan 8.380 nan 0.000 0.429 1127 N N 1.228 120.004 118.700 0.126 0.000 2.104 1127 N HA -0.085 4.655 4.740 0.000 0.000 0.190 1127 N C 1.680 177.311 175.510 0.201 0.000 1.024 1127 N CA 1.281 54.415 53.050 0.140 0.000 0.853 1127 N CB -0.445 38.116 38.487 0.123 0.000 1.008 1127 N HN 0.252 nan 8.380 nan 0.000 0.424 1128 A N 0.428 123.340 122.820 0.152 0.000 1.873 1128 A HA -0.097 4.223 4.320 0.000 0.000 0.215 1128 A C 1.908 179.616 177.584 0.206 0.000 1.186 1128 A CA 0.906 53.054 52.037 0.186 0.000 0.616 1128 A CB -0.883 18.237 19.000 0.201 0.000 0.823 1128 A HN 0.332 nan 8.150 nan 0.000 0.442 1129 W N -0.433 120.903 121.300 0.060 0.000 2.374 1129 W HA -0.097 4.563 4.660 -0.000 0.000 0.288 1129 W C 1.998 178.635 176.519 0.198 0.000 1.218 1129 W CA 1.165 58.473 57.345 -0.061 0.000 1.245 1129 W CB -1.100 28.273 29.460 -0.144 0.000 1.126 1129 W HN 0.425 nan 8.180 nan 0.000 0.545 1130 L N -0.565 120.899 121.223 0.401 0.000 2.044 1130 L HA -0.174 4.166 4.340 0.000 0.000 0.205 1130 L C 2.380 179.411 176.870 0.268 0.000 1.075 1130 L CA 1.914 56.932 54.840 0.297 0.000 0.747 1130 L CB -1.476 40.720 42.059 0.229 0.000 0.903 1130 L HN -0.027 nan 8.230 nan 0.000 0.435 1131 Y N 0.236 120.637 120.300 0.169 0.000 2.337 1131 Y HA 0.096 4.646 4.550 -0.000 0.000 0.293 1131 Y C 0.843 176.844 175.900 0.169 0.000 1.123 1131 Y CA 0.343 58.524 58.100 0.135 0.000 1.201 1131 Y CB 0.074 38.617 38.460 0.138 0.000 1.011 1131 Y HN 0.253 nan 8.280 nan 0.000 0.545 1132 N N 1.762 120.588 118.700 0.211 0.000 2.473 1132 N HA 0.143 4.883 4.740 0.000 0.000 0.291 1132 N C -0.730 174.891 175.510 0.185 0.000 1.083 1132 N CA -0.506 52.638 53.050 0.157 0.000 0.951 1132 N CB 0.835 39.499 38.487 0.296 0.000 1.164 1132 N HN 0.075 nan 8.380 nan 0.000 0.480 1133 R N 0.791 121.303 120.500 0.019 0.000 2.623 1133 R HA -0.051 4.289 4.340 0.000 0.000 0.271 1133 R C 1.486 177.669 176.300 -0.194 0.000 1.043 1133 R CA -0.025 56.035 56.100 -0.066 0.000 1.083 1133 R CB 0.208 30.454 30.300 -0.090 0.000 0.974 1133 R HN 0.621 nan 8.270 nan 0.000 0.436 1134 K N -0.005 120.103 120.400 -0.487 0.000 2.442 1134 K HA -0.099 4.221 4.320 0.000 0.000 0.198 1134 K C 1.286 177.523 176.600 -0.604 0.000 1.044 1134 K CA 1.620 57.201 56.287 -1.177 0.000 0.948 1134 K CB -0.763 31.229 32.500 -0.846 0.000 0.762 1134 K HN 0.811 nan 8.250 nan 0.000 0.472 1135 T N -1.556 112.829 114.554 -0.281 0.000 3.122 1135 T HA 0.172 4.522 4.350 0.000 0.000 0.250 1135 T C 0.765 175.423 174.700 -0.070 0.000 1.067 1135 T CA 0.046 62.062 62.100 -0.139 0.000 0.966 1135 T CB -0.234 68.572 68.868 -0.103 0.000 1.002 1135 T HN 0.558 nan 8.240 nan 0.000 0.542 1136 S N 0.653 116.329 115.700 -0.040 0.000 2.632 1136 S HA 0.399 4.869 4.470 0.000 0.000 0.271 1136 S C 1.295 175.891 174.600 -0.006 0.000 1.260 1136 S CA -0.998 57.197 58.200 -0.009 0.000 1.010 1136 S CB 1.958 65.173 63.200 0.024 0.000 0.965 1136 S HN 0.374 nan 8.310 nan 0.000 0.534 1137 R N 0.804 121.237 120.500 -0.112 0.000 2.083 1137 R HA -0.086 4.254 4.340 0.000 0.000 0.237 1137 R C 1.726 177.786 176.300 -0.399 0.000 1.137 1137 R CA 1.927 57.841 56.100 -0.311 0.000 0.951 1137 R CB -0.995 29.054 30.300 -0.419 0.000 0.851 1137 R HN 0.644 nan 8.270 nan 0.000 0.434 1138 V N 0.587 120.366 119.914 -0.224 0.000 2.332 1138 V HA -0.285 3.835 4.120 0.000 0.000 0.248 1138 V C 2.121 178.327 176.094 0.186 0.000 1.055 1138 V CA 2.090 64.347 62.300 -0.072 0.000 1.038 1138 V CB -0.849 30.940 31.823 -0.057 0.000 0.651 1138 V HN 0.421 nan 8.190 nan 0.000 0.450 1139 Y N 1.409 121.774 120.300 0.110 0.000 2.128 1139 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 1139 Y C 2.797 178.870 175.900 0.289 0.000 1.154 1139 Y CA 2.500 60.751 58.100 0.252 0.000 1.149 1139 Y CB -0.098 38.491 38.460 0.215 0.000 0.976 1139 Y HN 0.084 nan 8.280 nan 0.000 0.505 1140 K N -0.752 119.912 120.400 0.440 0.000 2.057 1140 K HA -0.163 4.157 4.320 0.000 0.000 0.206 1140 K C 1.807 178.640 176.600 0.388 0.000 1.050 1140 K CA 1.484 57.996 56.287 0.374 0.000 0.935 1140 K CB -1.078 31.580 32.500 0.264 0.000 0.715 1140 K HN 0.497 nan 8.250 nan 0.000 0.439 1141 Y N 0.236 120.644 120.300 0.180 0.000 2.128 1141 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 1141 Y C 2.783 178.723 175.900 0.067 0.000 1.154 1141 Y CA 0.365 58.560 58.100 0.158 0.000 1.149 1141 Y CB -1.526 37.086 38.460 0.253 0.000 0.976 1141 Y HN 0.309 nan 8.280 nan 0.000 0.505 1142 C N -0.454 118.999 119.300 0.255 0.000 2.413 1142 C HA -0.199 4.261 4.460 0.000 0.000 0.276 1142 C C 2.959 177.740 174.990 -0.349 0.000 1.236 1142 C CA 1.823 60.692 59.018 -0.249 0.000 1.735 1142 C CB -1.265 26.245 27.740 -0.384 0.000 2.031 1142 C HN 0.553 nan 8.230 nan 0.000 0.474 1143 S N 0.500 116.260 115.700 0.101 0.000 2.370 1143 S HA -0.194 4.276 4.470 0.000 0.000 0.226 1143 S C 1.806 176.410 174.600 0.006 0.000 1.033 1143 S CA 1.917 60.243 58.200 0.209 0.000 1.011 1143 S CB -0.434 62.933 63.200 0.279 0.000 0.852 1143 S HN 0.715 nan 8.310 nan 0.000 0.457 1144 K N 1.921 122.327 120.400 0.010 0.000 2.026 1144 K HA 0.038 4.358 4.320 0.000 0.000 0.208 1144 K C 1.851 178.375 176.600 -0.126 0.000 1.048 1144 K CA 1.294 57.566 56.287 -0.026 0.000 0.929 1144 K CB -0.747 31.759 32.500 0.009 0.000 0.713 1144 K HN 0.308 nan 8.250 nan 0.000 0.439 1145 L N 0.511 121.589 121.223 -0.242 0.000 2.042 1145 L HA -0.216 4.124 4.340 0.000 0.000 0.210 1145 L C 2.572 179.205 176.870 -0.395 0.000 1.076 1145 L CA 1.731 56.399 54.840 -0.288 0.000 0.749 1145 L CB -0.890 40.954 42.059 -0.357 0.000 0.893 1145 L HN 0.397 nan 8.230 nan 0.000 0.432 1146 S N 0.138 115.313 115.700 -0.874 0.000 2.372 1146 S HA -0.280 4.190 4.470 0.000 0.000 0.227 1146 S C 1.782 176.303 174.600 -0.133 0.000 1.044 1146 S CA 2.100 59.844 58.200 -0.760 0.000 1.050 1146 S CB -0.196 62.713 63.200 -0.486 0.000 0.901 1146 S HN 0.506 nan 8.310 nan 0.000 0.447 1147 E N -0.118 120.045 120.200 -0.062 0.000 2.106 1147 E HA -0.057 4.293 4.350 0.000 0.000 0.192 1147 E C 2.199 178.824 176.600 0.041 0.000 0.984 1147 E CA 1.228 57.645 56.400 0.028 0.000 0.806 1147 E CB -0.207 29.508 29.700 0.024 0.000 0.750 1147 E HN 0.422 nan 8.360 nan 0.000 0.458 1148 V N 1.049 120.978 119.914 0.025 0.000 2.295 1148 V HA -0.242 3.878 4.120 0.000 0.000 0.246 1148 V C 1.987 178.142 176.094 0.102 0.000 1.049 1148 V CA 1.652 63.981 62.300 0.050 0.000 1.024 1148 V CB -0.487 31.360 31.823 0.039 0.000 0.648 1148 V HN 0.224 nan 8.190 nan 0.000 0.447 1149 F N 1.999 121.936 119.950 -0.022 0.000 2.095 1149 F HA -0.212 4.315 4.527 0.000 0.000 0.298 1149 F C 2.515 178.345 175.800 0.050 0.000 1.104 1149 F CA 2.232 60.237 58.000 0.008 0.000 1.232 1149 F CB -0.814 38.181 39.000 -0.008 0.000 0.987 1149 F HN 0.263 nan 8.300 nan 0.000 0.475 1150 E N 0.191 120.455 120.200 0.107 0.000 2.085 1150 E HA -0.291 4.059 4.350 0.000 0.000 0.194 1150 E C 1.949 178.536 176.600 -0.021 0.000 0.994 1150 E CA 1.842 58.283 56.400 0.069 0.000 0.801 1150 E CB -1.104 28.703 29.700 0.179 0.000 0.743 1150 E HN 0.753 nan 8.360 nan 0.000 0.453 1151 Q N -0.654 119.143 119.800 -0.006 0.000 2.167 1151 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 1151 Q C 2.308 178.274 176.000 -0.056 0.000 0.970 1151 Q CA 1.280 57.073 55.803 -0.017 0.000 0.855 1151 Q CB 0.146 28.886 28.738 0.003 0.000 0.911 1151 Q HN 0.506 nan 8.270 nan 0.000 0.438 1152 E N 0.605 120.747 120.200 -0.098 0.000 2.046 1152 E HA -0.130 4.220 4.350 0.000 0.000 0.190 1152 E C 1.940 178.427 176.600 -0.188 0.000 0.982 1152 E CA 0.731 57.060 56.400 -0.119 0.000 0.800 1152 E CB -0.099 29.545 29.700 -0.093 0.000 0.756 1152 E HN 0.244 nan 8.360 nan 0.000 0.449 1153 I N 1.893 122.238 120.570 -0.374 0.000 2.500 1153 I HA -0.170 4.000 4.170 0.000 0.000 0.252 1153 I C 1.300 177.320 176.117 -0.160 0.000 1.142 1153 I CA 1.072 62.144 61.300 -0.380 0.000 1.451 1153 I CB -0.158 37.369 38.000 -0.788 0.000 1.093 1153 I HN -0.126 nan 8.210 nan 0.000 0.430 1154 D N 1.034 121.368 120.400 -0.110 0.000 2.103 1154 D HA -0.156 4.484 4.640 0.000 0.000 0.190 1154 D C -0.446 175.841 176.300 -0.021 0.000 0.997 1154 D CA 1.960 55.939 54.000 -0.036 0.000 0.833 1154 D CB -1.781 39.011 40.800 -0.013 0.000 0.961 1154 D HN 0.264 nan 8.370 nan 0.000 0.447 1155 P HA -0.064 nan 4.420 nan 0.000 0.218 1155 P C 1.646 178.940 177.300 -0.010 0.000 1.149 1155 P CA 0.605 63.697 63.100 -0.012 0.000 0.817 1155 P CB 0.137 31.828 31.700 -0.015 0.000 0.785 1156 V N -0.809 119.090 119.914 -0.026 0.000 2.358 1156 V HA -0.221 3.899 4.120 0.000 0.000 0.246 1156 V C 2.386 178.477 176.094 -0.005 0.000 1.047 1156 V CA 1.609 63.895 62.300 -0.023 0.000 1.035 1156 V CB -1.040 30.756 31.823 -0.046 0.000 0.658 1156 V HN 0.078 nan 8.190 nan 0.000 0.452 1157 M N -0.523 119.078 119.600 0.001 0.000 2.159 1157 M HA -0.187 4.293 4.480 0.000 0.000 0.263 1157 M C 2.232 178.561 176.300 0.048 0.000 1.063 1157 M CA 1.622 56.939 55.300 0.029 0.000 1.110 1157 M CB -1.237 31.390 32.600 0.045 0.000 1.374 1157 M HN 0.443 nan 8.290 nan 0.000 0.411 1158 Q N -0.462 119.360 119.800 0.036 0.000 2.084 1158 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 1158 Q C 2.063 178.093 176.000 0.049 0.000 0.978 1158 Q CA 1.786 57.614 55.803 0.042 0.000 0.844 1158 Q CB -0.253 28.502 28.738 0.028 0.000 0.898 1158 Q HN 0.464 nan 8.270 nan 0.000 0.426 1159 S N 0.495 116.220 115.700 0.041 0.000 2.507 1159 S HA -0.026 4.444 4.470 0.000 0.000 0.235 1159 S C 1.719 176.368 174.600 0.081 0.000 0.988 1159 S CA 0.731 58.959 58.200 0.047 0.000 0.944 1159 S CB 0.054 63.273 63.200 0.030 0.000 0.762 1159 S HN 0.246 nan 8.310 nan 0.000 0.526 1160 L N -0.044 121.242 121.223 0.105 0.000 2.347 1160 L HA 0.301 4.641 4.340 0.000 0.000 0.196 1160 L C 1.670 178.696 176.870 0.261 0.000 1.072 1160 L CA 0.281 55.244 54.840 0.204 0.000 0.817 1160 L CB -0.781 41.360 42.059 0.137 0.000 1.029 1160 L HN 0.300 nan 8.230 nan 0.000 0.478 1161 G N 0.000 108.915 108.800 0.191 0.000 5.446 1161 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1161 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1161 G CA 0.000 45.210 45.100 0.183 0.000 0.502 1161 G HN 0.000 nan 8.290 nan 0.000 0.925