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 1urq_1_A DATA FIRST_RESID 1051 DATA SEQUENCE GIEGVKGAAS GVVGELARAR LALDERGQKL SDLEERTAAM MSSADSFSKH DATA SEQUENCE AHEMMLKY 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 1051 G HA2 0.000 nan 3.960 nan 0.000 0.244 1051 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1051 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1051 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 1052 I N 0.799 121.369 120.570 -0.000 0.000 2.286 1052 I HA -0.050 4.120 4.170 -0.000 0.000 0.248 1052 I C 3.240 179.357 176.117 -0.000 0.000 1.115 1052 I CA 2.372 63.672 61.300 -0.000 0.000 1.392 1052 I CB -0.234 37.766 38.000 -0.000 0.000 1.065 1052 I HN 0.815 nan 8.210 nan 0.000 0.418 1053 E N 1.078 121.277 120.200 -0.000 0.000 2.106 1053 E HA -0.123 4.226 4.350 -0.000 0.000 0.192 1053 E C 2.310 178.910 176.600 -0.000 0.000 0.984 1053 E CA 1.281 57.681 56.400 -0.000 0.000 0.806 1053 E CB -1.453 28.247 29.700 -0.000 0.000 0.750 1053 E HN 0.622 nan 8.360 nan 0.000 0.458 1054 G N 0.273 109.073 108.800 -0.000 0.000 2.418 1054 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.217 1054 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.217 1054 G C 1.939 176.839 174.900 -0.000 0.000 1.158 1054 G CA 1.308 46.408 45.100 -0.000 0.000 0.771 1054 G HN 0.459 nan 8.290 nan 0.000 0.545 1055 V N 0.681 120.595 119.914 -0.000 0.000 2.358 1055 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 1055 V C 2.627 178.721 176.094 -0.000 0.000 1.047 1055 V CA 2.152 64.452 62.300 -0.000 0.000 1.035 1055 V CB -0.375 31.448 31.823 -0.000 0.000 0.658 1055 V HN 0.411 nan 8.190 nan 0.000 0.452 1056 K N 0.463 120.863 120.400 -0.000 0.000 2.057 1056 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 1056 K C 2.171 178.771 176.600 -0.000 0.000 1.049 1056 K CA 1.596 57.883 56.287 -0.000 0.000 0.931 1056 K CB -0.627 31.873 32.500 -0.000 0.000 0.714 1056 K HN 0.477 nan 8.250 nan 0.000 0.440 1057 G N 0.263 109.063 108.800 -0.000 0.000 2.418 1057 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 1057 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 1057 G C 1.552 176.452 174.900 -0.000 0.000 1.158 1057 G CA 0.928 46.028 45.100 -0.000 0.000 0.771 1057 G HN 0.437 nan 8.290 nan 0.000 0.545 1058 A N 1.015 123.835 122.820 0.000 0.000 1.930 1058 A HA 0.335 4.654 4.320 -0.000 0.000 0.217 1058 A C 2.796 180.380 177.584 0.000 0.000 1.175 1058 A CA 2.110 54.148 52.037 0.000 0.000 0.627 1058 A CB -0.689 18.311 19.000 0.000 0.000 0.815 1058 A HN 0.733 nan 8.150 nan 0.000 0.443 1059 A N -0.457 122.363 122.820 -0.000 0.000 1.877 1059 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 1059 A C 2.442 180.026 177.584 -0.000 0.000 1.186 1059 A CA 2.027 54.064 52.037 -0.000 0.000 0.620 1059 A CB -0.999 18.002 19.000 -0.000 0.000 0.822 1059 A HN 0.439 nan 8.150 nan 0.000 0.443 1060 S N -0.250 115.450 115.700 -0.000 0.000 2.374 1060 S HA -0.135 4.334 4.470 -0.000 0.000 0.227 1060 S C 2.075 176.675 174.600 -0.000 0.000 1.037 1060 S CA 1.318 59.518 58.200 -0.000 0.000 1.024 1060 S CB -0.829 62.371 63.200 -0.000 0.000 0.861 1060 S HN 0.805 nan 8.310 nan 0.000 0.456 1061 G N 1.370 110.170 108.800 0.000 0.000 2.446 1061 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 1061 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 1061 G C 1.454 176.354 174.900 0.000 0.000 1.168 1061 G CA 1.267 46.367 45.100 0.000 0.000 0.771 1061 G HN 0.455 nan 8.290 nan 0.000 0.551 1062 V N 0.425 120.339 119.914 0.000 0.000 2.427 1062 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 1062 V C 2.994 179.088 176.094 0.000 0.000 1.051 1062 V CA 1.301 63.601 62.300 0.000 0.000 1.048 1062 V CB -0.467 31.356 31.823 0.000 0.000 0.666 1062 V HN 0.234 nan 8.190 nan 0.000 0.456 1063 V N 1.232 121.146 119.914 0.000 0.000 2.332 1063 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 1063 V C 2.615 178.709 176.094 -0.000 0.000 1.055 1063 V CA 2.378 64.678 62.300 -0.000 0.000 1.038 1063 V CB -1.343 30.480 31.823 -0.000 0.000 0.651 1063 V HN 0.620 nan 8.190 nan 0.000 0.450 1064 G N -0.993 107.807 108.800 0.000 0.000 2.404 1064 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 1064 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 1064 G C 1.475 176.375 174.900 0.000 0.000 1.174 1064 G CA 0.770 45.870 45.100 0.000 0.000 0.780 1064 G HN 0.557 nan 8.290 nan 0.000 0.537 1065 E N -0.439 119.761 120.200 0.000 0.000 2.072 1065 E HA -0.067 4.282 4.350 -0.000 0.000 0.191 1065 E C 2.363 178.963 176.600 0.000 0.000 0.985 1065 E CA 0.571 56.971 56.400 0.000 0.000 0.801 1065 E CB -0.130 29.570 29.700 0.000 0.000 0.750 1065 E HN 0.316 nan 8.360 nan 0.000 0.452 1066 L N 0.679 121.902 121.223 0.000 0.000 2.156 1066 L HA -0.041 4.298 4.340 -0.000 0.000 0.208 1066 L C 2.126 178.996 176.870 0.000 0.000 1.095 1066 L CA 1.568 56.408 54.840 0.000 0.000 0.770 1066 L CB -0.450 41.609 42.059 0.000 0.000 0.914 1066 L HN 0.017 nan 8.230 nan 0.000 0.439 1067 A N -0.547 122.273 122.820 0.000 0.000 1.902 1067 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 1067 A C 2.432 180.016 177.584 0.000 0.000 1.181 1067 A CA 1.598 53.635 52.037 0.000 0.000 0.623 1067 A CB -0.507 18.493 19.000 -0.000 0.000 0.818 1067 A HN 0.446 nan 8.150 nan 0.000 0.443 1068 R N -0.670 119.830 120.500 0.000 0.000 2.083 1068 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 1068 R C 2.497 178.797 176.300 0.000 0.000 1.137 1068 R CA 1.325 57.425 56.100 0.000 0.000 0.951 1068 R CB -0.504 29.796 30.300 0.000 0.000 0.851 1068 R HN 0.525 nan 8.270 nan 0.000 0.434 1069 A N 1.038 123.858 122.820 0.000 0.000 1.933 1069 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 1069 A C 2.122 179.706 177.584 0.000 0.000 1.175 1069 A CA 1.594 53.631 52.037 0.000 0.000 0.628 1069 A CB -0.399 18.601 19.000 0.000 0.000 0.814 1069 A HN 0.193 nan 8.150 nan 0.000 0.444 1070 R N -0.127 120.373 120.500 0.000 0.000 2.081 1070 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 1070 R C 1.895 178.196 176.300 0.000 0.000 1.131 1070 R CA 1.537 57.637 56.100 0.000 0.000 0.960 1070 R CB -0.617 29.683 30.300 0.000 0.000 0.856 1070 R HN 0.497 nan 8.270 nan 0.000 0.436 1071 L N -0.097 121.126 121.223 0.000 0.000 2.017 1071 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 1071 L C 2.573 179.443 176.870 0.000 0.000 1.073 1071 L CA 1.416 56.256 54.840 0.000 0.000 0.745 1071 L CB -0.647 41.412 42.059 0.000 0.000 0.894 1071 L HN 0.372 nan 8.230 nan 0.000 0.432 1072 A N -0.251 122.569 122.820 0.000 0.000 1.933 1072 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 1072 A C 2.195 179.779 177.584 0.000 0.000 1.175 1072 A CA 1.669 53.706 52.037 0.000 0.000 0.628 1072 A CB -0.618 18.382 19.000 0.000 0.000 0.814 1072 A HN 0.342 nan 8.150 nan 0.000 0.444 1073 L N -0.125 121.098 121.223 0.000 0.000 2.109 1073 L HA -0.103 4.236 4.340 -0.000 0.000 0.207 1073 L C 1.567 178.437 176.870 0.000 0.000 1.086 1073 L CA 2.208 57.048 54.840 0.000 0.000 0.760 1073 L CB -0.567 41.492 42.059 0.000 0.000 0.910 1073 L HN 0.297 nan 8.230 nan 0.000 0.437 1074 D N -0.238 120.162 120.400 0.000 0.000 2.123 1074 D HA -0.266 4.373 4.640 -0.000 0.000 0.196 1074 D C 2.025 178.325 176.300 0.000 0.000 0.992 1074 D CA 1.611 55.611 54.000 0.000 0.000 0.833 1074 D CB -0.004 40.796 40.800 0.000 0.000 0.954 1074 D HN 0.557 nan 8.370 nan 0.000 0.455 1075 E N 0.468 120.668 120.200 0.000 0.000 2.077 1075 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 1075 E C 2.167 178.767 176.600 0.000 0.000 0.989 1075 E CA 0.676 57.076 56.400 0.000 0.000 0.800 1075 E CB 0.141 29.841 29.700 0.000 0.000 0.746 1075 E HN 0.061 nan 8.360 nan 0.000 0.452 1076 R N -0.273 120.227 120.500 0.000 0.000 2.081 1076 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 1076 R C 2.317 178.617 176.300 0.000 0.000 1.131 1076 R CA 1.463 57.563 56.100 0.000 0.000 0.960 1076 R CB -0.511 29.789 30.300 0.000 0.000 0.856 1076 R HN 0.290 nan 8.270 nan 0.000 0.436 1077 G N 0.414 109.214 108.800 0.000 0.000 2.421 1077 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.216 1077 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.216 1077 G C 1.283 176.183 174.900 0.000 0.000 1.171 1077 G CA 0.721 45.821 45.100 0.000 0.000 0.775 1077 G HN 0.441 nan 8.290 nan 0.000 0.543 1078 Q N 0.210 120.010 119.800 0.000 0.000 2.050 1078 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 1078 Q C 2.492 178.492 176.000 0.000 0.000 0.980 1078 Q CA 1.514 57.317 55.803 0.000 0.000 0.840 1078 Q CB -0.156 28.582 28.738 0.000 0.000 0.898 1078 Q HN 0.442 nan 8.270 nan 0.000 0.424 1079 K N 0.135 120.535 120.400 0.000 0.000 2.057 1079 K HA -0.120 4.199 4.320 -0.000 0.000 0.207 1079 K C 2.203 178.804 176.600 0.000 0.000 1.049 1079 K CA 1.244 57.531 56.287 0.000 0.000 0.931 1079 K CB -0.115 32.385 32.500 0.000 0.000 0.714 1079 K HN 0.262 nan 8.250 nan 0.000 0.440 1080 L N 0.580 121.804 121.223 0.000 0.000 2.083 1080 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 1080 L C 2.412 179.282 176.870 0.001 0.000 1.083 1080 L CA 0.997 55.837 54.840 0.001 0.000 0.752 1080 L CB -0.330 41.729 42.059 0.000 0.000 0.899 1080 L HN 0.110 nan 8.230 nan 0.000 0.433 1081 S N -0.558 115.142 115.700 0.000 0.000 2.368 1081 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 1081 S C 1.636 176.237 174.600 0.001 0.000 1.030 1081 S CA 1.432 59.632 58.200 0.001 0.000 0.999 1081 S CB -0.254 62.946 63.200 0.000 0.000 0.844 1081 S HN 0.462 nan 8.310 nan 0.000 0.459 1082 D N 1.375 121.775 120.400 0.001 0.000 2.104 1082 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 1082 D C 1.940 178.240 176.300 0.001 0.000 0.994 1082 D CA 0.833 54.834 54.000 0.001 0.000 0.830 1082 D CB -0.403 40.398 40.800 0.000 0.000 0.959 1082 D HN 0.251 nan 8.370 nan 0.000 0.452 1083 L N 1.186 122.409 121.223 0.001 0.000 2.083 1083 L HA -0.101 4.238 4.340 -0.000 0.000 0.209 1083 L C 2.187 179.058 176.870 0.001 0.000 1.083 1083 L CA 1.951 56.792 54.840 0.001 0.000 0.752 1083 L CB -0.775 41.285 42.059 0.001 0.000 0.899 1083 L HN 0.107 nan 8.230 nan 0.000 0.433 1084 E N -0.830 119.371 120.200 0.001 0.000 2.085 1084 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 1084 E C 2.084 178.685 176.600 0.002 0.000 0.994 1084 E CA 1.253 57.654 56.400 0.001 0.000 0.801 1084 E CB -0.188 29.513 29.700 0.001 0.000 0.743 1084 E HN 0.575 nan 8.360 nan 0.000 0.453 1085 E N 1.013 121.214 120.200 0.002 0.000 2.051 1085 E HA -0.213 4.136 4.350 -0.000 0.000 0.192 1085 E C 2.114 178.715 176.600 0.002 0.000 0.991 1085 E CA 1.175 57.576 56.400 0.002 0.000 0.799 1085 E CB -0.059 29.642 29.700 0.001 0.000 0.748 1085 E HN 0.258 nan 8.360 nan 0.000 0.449 1086 R N -0.142 120.359 120.500 0.002 0.000 2.081 1086 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 1086 R C 2.634 178.936 176.300 0.003 0.000 1.131 1086 R CA 1.966 58.067 56.100 0.002 0.000 0.960 1086 R CB -0.592 29.708 30.300 0.001 0.000 0.856 1086 R HN 0.345 nan 8.270 nan 0.000 0.436 1087 T N -1.550 113.006 114.554 0.003 0.000 2.904 1087 T HA 0.068 4.418 4.350 -0.000 0.000 0.267 1087 T C 2.106 176.809 174.700 0.005 0.000 1.059 1087 T CA 0.834 62.937 62.100 0.004 0.000 1.137 1087 T CB -0.049 68.821 68.868 0.004 0.000 0.879 1087 T HN 0.213 nan 8.240 nan 0.000 0.467 1088 A N 1.785 124.608 122.820 0.004 0.000 1.933 1088 A HA 0.366 4.685 4.320 -0.000 0.000 0.218 1088 A C 2.776 180.363 177.584 0.006 0.000 1.175 1088 A CA 1.727 53.767 52.037 0.004 0.000 0.628 1088 A CB -1.311 17.691 19.000 0.003 0.000 0.814 1088 A HN 0.729 nan 8.150 nan 0.000 0.444 1089 A N -0.755 122.069 122.820 0.006 0.000 1.897 1089 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 1089 A C 2.268 179.858 177.584 0.010 0.000 1.181 1089 A CA 1.689 53.730 52.037 0.007 0.000 0.620 1089 A CB -0.534 18.469 19.000 0.005 0.000 0.821 1089 A HN 0.569 nan 8.150 nan 0.000 0.443 1090 M N -1.011 118.594 119.600 0.009 0.000 2.080 1090 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 1090 M C 2.310 178.621 176.300 0.019 0.000 1.068 1090 M CA 2.366 57.673 55.300 0.012 0.000 1.109 1090 M CB -0.223 32.383 32.600 0.009 0.000 1.342 1090 M HN 0.582 nan 8.290 nan 0.000 0.405 1091 M N -0.894 118.716 119.600 0.016 0.000 2.080 1091 M HA -0.243 4.237 4.480 -0.000 0.000 0.260 1091 M C 2.286 178.598 176.300 0.019 0.000 1.068 1091 M CA 2.318 57.628 55.300 0.017 0.000 1.109 1091 M CB -0.264 32.342 32.600 0.009 0.000 1.342 1091 M HN 0.424 nan 8.290 nan 0.000 0.405 1092 S N -0.320 115.390 115.700 0.016 0.000 2.359 1092 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 1092 S C 1.873 176.491 174.600 0.030 0.000 1.035 1092 S CA 2.074 60.284 58.200 0.017 0.000 1.018 1092 S CB -0.312 62.897 63.200 0.014 0.000 0.876 1092 S HN 0.670 nan 8.310 nan 0.000 0.448 1093 S N 1.201 116.922 115.700 0.036 0.000 2.368 1093 S HA 0.006 4.476 4.470 -0.000 0.000 0.225 1093 S C 2.237 176.894 174.600 0.096 0.000 1.030 1093 S CA 1.112 59.344 58.200 0.053 0.000 0.999 1093 S CB -0.728 62.489 63.200 0.030 0.000 0.844 1093 S HN 0.722 nan 8.310 nan 0.000 0.459 1094 A N 1.612 124.485 122.820 0.088 0.000 1.933 1094 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 1094 A C 1.933 179.577 177.584 0.101 0.000 1.175 1094 A CA 1.946 54.062 52.037 0.131 0.000 0.628 1094 A CB -0.757 18.295 19.000 0.087 0.000 0.814 1094 A HN 0.492 nan 8.150 nan 0.000 0.444 1095 D N -0.424 120.002 120.400 0.043 0.000 2.097 1095 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 1095 D C 2.259 178.540 176.300 -0.032 0.000 0.989 1095 D CA 1.811 55.809 54.000 -0.004 0.000 0.827 1095 D CB -0.263 40.529 40.800 -0.013 0.000 0.966 1095 D HN 0.340 nan 8.370 nan 0.000 0.456 1096 S N -1.277 114.419 115.700 -0.007 0.000 2.368 1096 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 1096 S C 1.985 176.567 174.600 -0.030 0.000 1.030 1096 S CA 0.966 59.123 58.200 -0.073 0.000 0.999 1096 S CB -0.801 62.423 63.200 0.040 0.000 0.844 1096 S HN 0.324 nan 8.310 nan 0.000 0.459 1097 F N 3.167 123.108 119.950 -0.014 0.000 2.126 1097 F HA -0.074 4.453 4.527 -0.001 0.000 0.299 1097 F C 2.671 178.481 175.800 0.016 0.000 1.096 1097 F CA 1.857 59.888 58.000 0.052 0.000 1.255 1097 F CB -1.272 37.757 39.000 0.050 0.000 0.997 1097 F HN 0.421 nan 8.300 nan 0.000 0.479 1098 S N -0.226 115.392 115.700 -0.136 0.000 2.383 1098 S HA -0.211 4.258 4.470 -0.000 0.000 0.229 1098 S C 2.162 176.656 174.600 -0.176 0.000 1.030 1098 S CA 1.531 59.591 58.200 -0.234 0.000 1.002 1098 S CB -0.819 62.298 63.200 -0.138 0.000 0.829 1098 S HN 0.310 nan 8.310 nan 0.000 0.467 1099 K N 0.399 120.688 120.400 -0.186 0.000 2.057 1099 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 1099 K C 2.040 178.583 176.600 -0.095 0.000 1.049 1099 K CA 1.651 57.831 56.287 -0.178 0.000 0.931 1099 K CB -1.024 31.297 32.500 -0.297 0.000 0.714 1099 K HN 0.875 nan 8.250 nan 0.000 0.440 1100 H N -0.589 118.490 119.070 0.015 0.000 2.363 1100 H HA 0.147 4.702 4.556 -0.000 0.000 0.301 1100 H C 2.328 177.643 175.328 -0.022 0.000 1.074 1100 H CA 0.907 56.971 56.048 0.028 0.000 1.354 1100 H CB -0.107 29.710 29.762 0.091 0.000 1.397 1100 H HN 0.376 nan 8.280 nan 0.000 0.516 1101 A N 0.627 123.423 122.820 -0.039 0.000 1.940 1101 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 1101 A C 1.959 179.523 177.584 -0.033 0.000 1.176 1101 A CA 2.066 54.026 52.037 -0.128 0.000 0.631 1101 A CB -0.708 18.047 19.000 -0.408 0.000 0.814 1101 A HN 0.488 nan 8.150 nan 0.000 0.446 1102 H N -0.222 118.785 119.070 -0.104 0.000 2.321 1102 H HA -0.063 4.492 4.556 -0.000 0.000 0.300 1102 H C 1.988 177.298 175.328 -0.030 0.000 1.087 1102 H CA 2.055 58.062 56.048 -0.068 0.000 1.319 1102 H CB -0.095 29.623 29.762 -0.073 0.000 1.379 1102 H HN 0.622 nan 8.280 nan 0.000 0.501 1103 E N -0.312 119.907 120.200 0.033 0.000 2.077 1103 E HA -0.213 4.136 4.350 -0.000 0.000 0.193 1103 E C 2.308 178.889 176.600 -0.030 0.000 0.989 1103 E CA 1.210 57.611 56.400 0.002 0.000 0.800 1103 E CB -0.126 29.624 29.700 0.084 0.000 0.746 1103 E HN 0.490 nan 8.360 nan 0.000 0.452 1104 M N 0.514 120.109 119.600 -0.007 0.000 2.080 1104 M HA -0.215 4.265 4.480 -0.000 0.000 0.260 1104 M C 2.359 178.631 176.300 -0.048 0.000 1.068 1104 M CA 1.412 56.703 55.300 -0.014 0.000 1.109 1104 M CB -0.060 32.544 32.600 0.007 0.000 1.342 1104 M HN 0.183 nan 8.290 nan 0.000 0.405 1105 M N 0.393 119.944 119.600 -0.082 0.000 2.108 1105 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 1105 M C 1.742 177.971 176.300 -0.119 0.000 1.066 1105 M CA 1.831 57.071 55.300 -0.100 0.000 1.107 1105 M CB -0.795 31.729 32.600 -0.126 0.000 1.356 1105 M HN 0.413 nan 8.290 nan 0.000 0.406 1106 L N 0.065 121.188 121.223 -0.167 0.000 2.376 1106 L HA -0.159 4.181 4.340 -0.000 0.000 0.219 1106 L C 2.246 179.069 176.870 -0.078 0.000 1.133 1106 L CA 0.477 55.231 54.840 -0.144 0.000 0.816 1106 L CB -0.532 41.417 42.059 -0.184 0.000 0.933 1106 L HN 0.186 nan 8.230 nan 0.000 0.449 1107 K N -0.382 119.983 120.400 -0.058 0.000 2.288 1107 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 1107 K C 0.785 177.367 176.600 -0.029 0.000 1.048 1107 K CA 0.879 57.146 56.287 -0.034 0.000 0.956 1107 K CB -0.544 31.943 32.500 -0.023 0.000 0.746 1107 K HN 0.330 nan 8.250 nan 0.000 0.461 1108 Y N 0.000 120.280 120.300 -0.033 0.000 2.660 1108 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1108 Y CA 0.000 58.085 58.100 -0.026 0.000 1.940 1108 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 1108 Y HN 0.000 nan 8.280 nan 0.000 0.758