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_C DATA FIRST_RESID 1047 DATA SEQUENCE KIFKPEELRQ ALMPTLEALY RQDPESLPFR QPVDPQLLGI PDYFDIVKSP DATA SEQUENCE MDLSTIKRKL DTGQYQEPWQ YVDDIWLMFN NAWLYNRKTS RVYKYCSKLS DATA SEQUENCE EVFEQEIDPV MQSL 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 0.000 176.354 176.600 -0.410 0.000 0.988 1047 K CA 0.000 56.093 56.287 -0.324 0.000 0.838 1047 K CB 0.000 32.142 32.500 -0.596 0.000 1.064 1048 I N 1.953 122.326 120.570 -0.327 0.000 2.395 1048 I HA 0.632 4.802 4.170 -0.000 0.000 0.289 1048 I C -0.564 175.342 176.117 -0.352 0.000 1.023 1048 I CA 0.038 61.216 61.300 -0.204 0.000 1.350 1048 I CB -0.394 37.562 38.000 -0.074 0.000 1.409 1048 I HN 0.502 nan 8.210 nan 0.000 0.507 1049 F N 4.943 124.909 119.950 0.026 0.000 2.388 1049 F HA 0.589 5.116 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 -0.885 57.124 58.000 0.016 0.000 1.056 1049 F CB 1.113 40.121 39.000 0.014 0.000 1.155 1049 F HN 0.771 nan 8.300 nan 0.000 0.461 1050 K N 4.247 124.732 120.400 0.142 0.000 2.447 1050 K HA 0.181 4.501 4.320 -0.000 0.000 0.281 1050 K C -2.201 174.455 176.600 0.094 0.000 1.031 1050 K CA -1.292 55.048 56.287 0.088 0.000 1.019 1050 K CB -0.610 31.920 32.500 0.050 0.000 0.918 1050 K HN 0.410 nan 8.250 nan 0.000 0.476 1051 P HA -0.222 nan 4.420 nan 0.000 0.217 1051 P C 0.966 178.278 177.300 0.021 0.000 1.148 1051 P CA 1.278 64.402 63.100 0.040 0.000 0.828 1051 P CB 0.433 32.145 31.700 0.020 0.000 0.783 1052 E N -0.272 119.940 120.200 0.019 0.000 2.158 1052 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 1052 E C 2.273 178.878 176.600 0.010 0.000 0.982 1052 E CA 1.535 57.939 56.400 0.006 0.000 0.823 1052 E CB -0.836 28.867 29.700 0.004 0.000 0.766 1052 E HN 0.222 nan 8.360 nan 0.000 0.468 1053 E N 0.456 120.676 120.200 0.033 0.000 2.110 1053 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 1053 E C 1.887 178.505 176.600 0.031 0.000 0.988 1053 E CA 1.322 57.750 56.400 0.046 0.000 0.804 1053 E CB -0.805 28.948 29.700 0.088 0.000 0.745 1053 E HN 0.195 nan 8.360 nan 0.000 0.458 1054 L N 0.364 121.601 121.223 0.023 0.000 2.005 1054 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 1054 L C 2.634 179.442 176.870 -0.103 0.000 1.072 1054 L CA 2.280 57.085 54.840 -0.059 0.000 0.744 1054 L CB -0.671 41.348 42.059 -0.066 0.000 0.895 1054 L HN 0.382 nan 8.230 nan 0.000 0.433 1055 R N -0.933 119.525 120.500 -0.069 0.000 2.096 1055 R HA -0.280 4.060 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 2.352 58.404 56.100 -0.080 0.000 0.952 1055 R CB -0.272 30.001 30.300 -0.045 0.000 0.854 1055 R HN 0.577 nan 8.270 nan 0.000 0.436 1056 Q N -0.348 119.419 119.800 -0.054 0.000 2.119 1056 Q HA -0.030 4.310 4.340 -0.000 0.000 0.201 1056 Q C 2.035 178.003 176.000 -0.053 0.000 0.972 1056 Q CA 1.666 57.444 55.803 -0.043 0.000 0.847 1056 Q CB -0.608 28.117 28.738 -0.021 0.000 0.903 1056 Q HN 0.663 nan 8.270 nan 0.000 0.433 1057 A N -0.117 122.664 122.820 -0.065 0.000 1.930 1057 A HA 0.211 4.530 4.320 -0.000 0.000 0.215 1057 A C 2.296 179.812 177.584 -0.113 0.000 1.176 1057 A CA 1.317 53.312 52.037 -0.069 0.000 0.632 1057 A CB -0.027 18.940 19.000 -0.056 0.000 0.819 1057 A HN 0.535 nan 8.150 nan 0.000 0.445 1058 L N -1.859 119.246 121.223 -0.198 0.000 2.249 1058 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 1058 L C 2.562 179.285 176.870 -0.246 0.000 1.090 1058 L CA 0.782 55.422 54.840 -0.333 0.000 0.802 1058 L CB -0.376 41.245 42.059 -0.730 0.000 0.947 1058 L HN 0.378 nan 8.230 nan 0.000 0.453 1059 M N 1.195 120.693 119.600 -0.170 0.000 2.082 1059 M HA -0.118 4.362 4.480 -0.000 0.000 0.258 1059 M C -0.743 175.543 176.300 -0.023 0.000 1.069 1059 M CA 2.275 57.523 55.300 -0.086 0.000 1.102 1059 M CB -1.183 31.376 32.600 -0.068 0.000 1.336 1059 M HN -0.076 nan 8.290 nan 0.000 0.404 1060 P HA -0.131 nan 4.420 nan 0.000 0.216 1060 P C 1.508 178.834 177.300 0.043 0.000 1.150 1060 P CA 2.323 65.426 63.100 0.006 0.000 0.837 1060 P CB -0.680 31.016 31.700 -0.006 0.000 0.786 1061 T N -2.798 111.792 114.554 0.060 0.000 2.867 1061 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 1061 T C 1.707 176.552 174.700 0.241 0.000 1.057 1061 T CA 0.784 62.967 62.100 0.137 0.000 1.136 1061 T CB -1.080 67.880 68.868 0.154 0.000 0.874 1061 T HN -0.066 nan 8.240 nan 0.000 0.466 1062 L N 1.054 122.416 121.223 0.232 0.000 2.179 1062 L HA 0.233 4.573 4.340 -0.000 0.000 0.208 1062 L C 2.430 179.407 176.870 0.178 0.000 1.096 1062 L CA 1.563 56.547 54.840 0.241 0.000 0.779 1062 L CB -0.644 41.552 42.059 0.228 0.000 0.922 1062 L HN 0.283 nan 8.230 nan 0.000 0.443 1063 E N -0.395 119.874 120.200 0.116 0.000 2.106 1063 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 1063 E C 2.203 178.880 176.600 0.129 0.000 0.984 1063 E CA 1.015 57.474 56.400 0.098 0.000 0.806 1063 E CB -0.258 29.465 29.700 0.038 0.000 0.750 1063 E HN 0.630 nan 8.360 nan 0.000 0.458 1064 A N 1.280 124.166 122.820 0.110 0.000 1.908 1064 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 1064 A C 2.177 179.822 177.584 0.101 0.000 1.181 1064 A CA 1.155 53.248 52.037 0.094 0.000 0.627 1064 A CB -0.631 18.418 19.000 0.082 0.000 0.818 1064 A HN 0.138 nan 8.150 nan 0.000 0.445 1065 L N -2.707 118.593 121.223 0.129 0.000 2.056 1065 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 1065 L C 2.594 179.506 176.870 0.070 0.000 1.078 1065 L CA 1.675 56.565 54.840 0.084 0.000 0.749 1065 L CB -0.703 41.396 42.059 0.067 0.000 0.901 1065 L HN 0.514 nan 8.230 nan 0.000 0.433 1066 Y N 0.953 121.266 120.300 0.021 0.000 2.224 1066 Y HA -0.194 4.356 4.550 -0.000 0.000 0.289 1066 Y C 2.535 178.443 175.900 0.013 0.000 1.146 1066 Y CA 1.450 59.562 58.100 0.021 0.000 1.182 1066 Y CB 0.027 38.502 38.460 0.024 0.000 0.983 1066 Y HN 0.010 nan 8.280 nan 0.000 0.524 1067 R N -0.124 120.482 120.500 0.177 0.000 2.313 1067 R HA -0.011 4.329 4.340 -0.000 0.000 0.199 1067 R C 0.089 176.406 176.300 0.028 0.000 0.958 1067 R CA 0.005 56.167 56.100 0.103 0.000 1.047 1067 R CB 0.027 30.380 30.300 0.089 0.000 0.955 1067 R HN 0.160 nan 8.270 nan 0.000 0.481 1068 Q N 1.715 121.513 119.800 -0.003 0.000 2.300 1068 Q HA 0.014 4.354 4.340 -0.000 0.000 0.262 1068 Q C -1.060 174.885 176.000 -0.092 0.000 1.109 1068 Q CA 0.577 56.350 55.803 -0.050 0.000 0.905 1068 Q CB 0.980 29.677 28.738 -0.068 0.000 1.280 1068 Q HN 0.098 nan 8.270 nan 0.000 0.426 1069 D N 3.353 123.702 120.400 -0.085 0.000 2.375 1069 D HA 0.341 4.981 4.640 -0.000 0.000 0.247 1069 D C -1.783 174.435 176.300 -0.135 0.000 1.061 1069 D CA -1.746 52.192 54.000 -0.102 0.000 0.834 1069 D CB 1.408 42.179 40.800 -0.048 0.000 1.247 1069 D HN 0.168 nan 8.370 nan 0.000 0.489 1070 P HA 0.140 nan 4.420 nan 0.000 0.261 1070 P C 0.525 177.537 177.300 -0.480 0.000 1.268 1070 P CA 0.141 63.094 63.100 -0.244 0.000 0.833 1070 P CB 0.529 32.138 31.700 -0.152 0.000 1.231 1071 E N 0.757 120.569 120.200 -0.646 0.000 2.130 1071 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 1071 E C 2.028 178.557 176.600 -0.118 0.000 0.998 1071 E CA 2.062 58.022 56.400 -0.733 0.000 0.806 1071 E CB -0.716 28.741 29.700 -0.404 0.000 0.738 1071 E HN 0.377 nan 8.360 nan 0.000 0.459 1072 S N -0.083 115.573 115.700 -0.073 0.000 2.522 1072 S HA 0.015 4.485 4.470 -0.000 0.000 0.227 1072 S C 1.868 176.508 174.600 0.066 0.000 0.986 1072 S CA 0.081 58.310 58.200 0.048 0.000 0.929 1072 S CB -0.298 62.816 63.200 -0.143 0.000 0.769 1072 S HN 0.165 nan 8.310 nan 0.000 0.529 1073 L N 1.448 122.668 121.223 -0.005 0.000 2.010 1073 L HA -0.082 4.258 4.340 -0.000 0.000 0.219 1073 L C -0.705 176.122 176.870 -0.070 0.000 1.077 1073 L CA 1.643 56.461 54.840 -0.037 0.000 0.773 1073 L CB -1.849 40.214 42.059 0.006 0.000 0.892 1073 L HN 0.308 nan 8.230 nan 0.000 0.436 1074 P HA -0.102 nan 4.420 nan 0.000 0.234 1074 P C 0.611 177.534 177.300 -0.629 0.000 1.167 1074 P CA 1.203 64.053 63.100 -0.416 0.000 0.763 1074 P CB -0.019 31.322 31.700 -0.599 0.000 0.835 1075 F N -1.860 118.037 119.950 -0.087 0.000 2.654 1075 F HA 0.332 4.859 4.527 -0.000 0.000 0.303 1075 F C 1.837 177.557 175.800 -0.133 0.000 1.099 1075 F CA -0.225 57.711 58.000 -0.106 0.000 1.270 1075 F CB 0.048 38.985 39.000 -0.105 0.000 1.024 1075 F HN -0.250 nan 8.300 nan 0.000 0.548 1076 R N 0.445 120.918 120.500 -0.045 0.000 2.254 1076 R HA 0.100 4.439 4.340 -0.000 0.000 0.195 1076 R C 0.425 176.752 176.300 0.044 0.000 0.957 1076 R CA 0.450 56.506 56.100 -0.074 0.000 1.024 1076 R CB 0.211 30.390 30.300 -0.203 0.000 0.952 1076 R HN 0.225 nan 8.270 nan 0.000 0.484 1077 Q N 0.292 120.092 119.800 -0.000 0.000 2.421 1077 Q HA 0.443 4.783 4.340 -0.000 0.000 0.280 1077 Q C -3.070 172.916 176.000 -0.024 0.000 1.085 1077 Q CA -2.989 52.816 55.803 0.004 0.000 0.807 1077 Q CB 1.493 30.223 28.738 -0.014 0.000 1.405 1077 Q HN -0.256 nan 8.270 nan 0.000 0.419 1078 P HA 0.038 nan 4.420 nan 0.000 0.268 1078 P C -0.359 176.894 177.300 -0.080 0.000 1.208 1078 P CA -0.225 62.870 63.100 -0.008 0.000 0.777 1078 P CB 0.449 32.168 31.700 0.030 0.000 0.875 1079 V N 2.823 122.648 119.914 -0.149 0.000 2.572 1079 V HA 0.059 4.179 4.120 -0.000 0.000 0.291 1079 V C 0.589 176.512 176.094 -0.286 0.000 1.039 1079 V CA 0.623 62.706 62.300 -0.362 0.000 1.055 1079 V CB 0.500 31.818 31.823 -0.842 0.000 0.969 1079 V HN 0.525 nan 8.190 nan 0.000 0.482 1080 D N 6.522 126.760 120.400 -0.270 0.000 2.462 1080 D HA 0.369 5.009 4.640 -0.000 0.000 0.249 1080 D C -1.816 174.342 176.300 -0.237 0.000 1.117 1080 D CA -2.143 51.751 54.000 -0.176 0.000 0.900 1080 D CB 2.057 42.801 40.800 -0.092 0.000 1.039 1080 D HN 0.182 nan 8.370 nan 0.000 0.516 1081 P HA -0.159 nan 4.420 nan 0.000 0.218 1081 P C 1.350 178.568 177.300 -0.137 0.000 1.149 1081 P CA 0.974 63.897 63.100 -0.296 0.000 0.817 1081 P CB 0.305 31.770 31.700 -0.392 0.000 0.785 1082 Q N 0.001 119.754 119.800 -0.079 0.000 1.967 1082 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 1082 Q C 2.070 178.043 176.000 -0.044 0.000 0.985 1082 Q CA 1.623 57.405 55.803 -0.034 0.000 0.839 1082 Q CB -0.954 27.782 28.738 -0.003 0.000 0.906 1082 Q HN 0.173 nan 8.270 nan 0.000 0.423 1083 L N 0.423 121.614 121.223 -0.053 0.000 2.012 1083 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 1083 L C 2.543 179.374 176.870 -0.065 0.000 1.073 1083 L CA 1.082 55.891 54.840 -0.053 0.000 0.748 1083 L CB -0.280 41.745 42.059 -0.056 0.000 0.891 1083 L HN 0.371 nan 8.230 nan 0.000 0.431 1084 L N -0.427 120.738 121.223 -0.097 0.000 2.551 1084 L HA 0.032 4.372 4.340 -0.000 0.000 0.228 1084 L C 1.240 178.068 176.870 -0.071 0.000 1.153 1084 L CA 0.470 55.250 54.840 -0.100 0.000 0.851 1084 L CB -0.692 41.272 42.059 -0.158 0.000 0.959 1084 L HN 0.510 nan 8.230 nan 0.000 0.451 1085 G N 2.074 110.838 108.800 -0.060 0.000 2.314 1085 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 1085 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 1085 G C 0.292 175.180 174.900 -0.019 0.000 1.059 1085 G CA 0.505 45.586 45.100 -0.033 0.000 0.982 1085 G HN 0.579 nan 8.290 nan 0.000 0.505 1086 I N -3.532 117.015 120.570 -0.039 0.000 2.862 1086 I HA 0.382 4.551 4.170 -0.000 0.000 0.285 1086 I C -1.476 174.636 176.117 -0.008 0.000 1.339 1086 I CA -2.639 58.669 61.300 0.013 0.000 1.002 1086 I CB 1.387 39.415 38.000 0.046 0.000 1.618 1086 I HN -0.112 nan 8.210 nan 0.000 0.593 1087 P HA -0.204 nan 4.420 nan 0.000 0.217 1087 P C 1.020 178.345 177.300 0.041 0.000 1.148 1087 P CA 1.539 64.649 63.100 0.016 0.000 0.828 1087 P CB 0.020 31.741 31.700 0.033 0.000 0.783 1088 D N -2.078 118.373 120.400 0.085 0.000 2.363 1088 D HA -0.171 4.469 4.640 -0.000 0.000 0.226 1088 D C 1.710 178.074 176.300 0.107 0.000 1.020 1088 D CA 0.095 54.164 54.000 0.116 0.000 0.892 1088 D CB -1.206 39.683 40.800 0.148 0.000 0.900 1088 D HN 0.189 nan 8.370 nan 0.000 0.531 1089 Y N 0.844 121.046 120.300 -0.163 0.000 2.114 1089 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 1089 Y C 1.429 177.186 175.900 -0.239 0.000 1.165 1089 Y CA 1.689 59.515 58.100 -0.456 0.000 1.148 1089 Y CB -0.352 37.621 38.460 -0.812 0.000 0.972 1089 Y HN -0.131 nan 8.280 nan 0.000 0.504 1090 F N 0.362 120.282 119.950 -0.051 0.000 2.558 1090 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 1090 F C 1.916 177.669 175.800 -0.080 0.000 1.119 1090 F CA 0.719 58.663 58.000 -0.093 0.000 1.451 1090 F CB -0.693 38.314 39.000 0.011 0.000 1.091 1090 F HN 0.108 nan 8.300 nan 0.000 0.563 1091 D N 0.024 120.497 120.400 0.121 0.000 2.178 1091 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 1091 D C 2.376 178.703 176.300 0.045 0.000 0.974 1091 D CA 1.115 55.163 54.000 0.079 0.000 0.841 1091 D CB 0.080 40.928 40.800 0.080 0.000 0.953 1091 D HN 0.147 nan 8.370 nan 0.000 0.478 1092 I N 0.157 120.733 120.570 0.010 0.000 2.628 1092 I HA -0.007 4.163 4.170 -0.000 0.000 0.255 1092 I C 0.792 176.874 176.117 -0.059 0.000 1.119 1092 I CA 0.497 61.806 61.300 0.015 0.000 1.448 1092 I CB -0.422 37.657 38.000 0.131 0.000 1.133 1092 I HN -0.241 nan 8.210 nan 0.000 0.438 1093 V N 3.594 123.370 119.914 -0.230 0.000 2.304 1093 V HA 0.218 4.338 4.120 -0.000 0.000 0.269 1093 V C 1.190 177.248 176.094 -0.060 0.000 1.036 1093 V CA -0.428 61.728 62.300 -0.239 0.000 0.840 1093 V CB 1.367 32.783 31.823 -0.678 0.000 1.036 1093 V HN 0.165 nan 8.190 nan 0.000 0.466 1094 K N 1.863 122.257 120.400 -0.011 0.000 2.243 1094 K HA 0.148 4.468 4.320 -0.000 0.000 0.201 1094 K C 0.644 177.244 176.600 0.000 0.000 1.051 1094 K CA 0.482 56.772 56.287 0.004 0.000 0.970 1094 K CB 0.371 32.876 32.500 0.008 0.000 0.755 1094 K HN 0.548 nan 8.250 nan 0.000 0.465 1095 S N 2.461 118.173 115.700 0.021 0.000 2.252 1095 S HA 0.322 4.792 4.470 -0.000 0.000 0.187 1095 S C -2.706 171.931 174.600 0.062 0.000 1.587 1095 S CA -1.268 56.949 58.200 0.027 0.000 1.215 1095 S CB 1.634 64.852 63.200 0.029 0.000 1.085 1095 S HN -0.054 nan 8.310 nan 0.000 0.466 1096 P HA 0.269 nan 4.420 nan 0.000 0.264 1096 P C -0.430 176.934 177.300 0.107 0.000 1.183 1096 P CA -0.096 63.119 63.100 0.192 0.000 0.763 1096 P CB 0.354 32.244 31.700 0.316 0.000 0.807 1097 M N 2.906 122.561 119.600 0.092 0.000 2.575 1097 M HA 0.522 5.002 4.480 -0.000 0.000 0.284 1097 M C -1.825 174.494 176.300 0.032 0.000 1.253 1097 M CA -0.561 54.759 55.300 0.034 0.000 0.861 1097 M CB 2.173 34.761 32.600 -0.021 0.000 1.733 1097 M HN 0.508 nan 8.290 nan 0.000 0.462 1098 D N 1.799 122.205 120.400 0.010 0.000 2.725 1098 D HA 0.193 4.833 4.640 -0.000 0.000 0.292 1098 D C -0.351 175.961 176.300 0.019 0.000 1.288 1098 D CA -0.532 53.486 54.000 0.029 0.000 0.784 1098 D CB 0.543 41.374 40.800 0.051 0.000 1.308 1098 D HN 0.653 nan 8.370 nan 0.000 0.429 1099 L N 0.579 121.835 121.223 0.054 0.000 2.083 1099 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 1099 L C 2.755 179.720 176.870 0.158 0.000 1.083 1099 L CA 2.144 57.045 54.840 0.101 0.000 0.752 1099 L CB -0.596 41.563 42.059 0.167 0.000 0.899 1099 L HN 0.582 nan 8.230 nan 0.000 0.433 1100 S N -1.528 114.267 115.700 0.159 0.000 2.368 1100 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 1100 S C 1.966 176.607 174.600 0.068 0.000 1.029 1100 S CA 1.541 59.817 58.200 0.127 0.000 0.988 1100 S CB -0.772 62.496 63.200 0.113 0.000 0.838 1100 S HN 0.327 nan 8.310 nan 0.000 0.462 1101 T N 2.871 117.456 114.554 0.053 0.000 2.720 1101 T HA 0.049 4.399 4.350 -0.000 0.000 0.268 1101 T C 1.721 176.444 174.700 0.039 0.000 1.037 1101 T CA 1.676 63.793 62.100 0.029 0.000 1.144 1101 T CB -0.531 68.351 68.868 0.023 0.000 0.864 1101 T HN 0.421 nan 8.240 nan 0.000 0.444 1102 I N 0.750 121.366 120.570 0.077 0.000 2.315 1102 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 1102 I C 2.531 178.760 176.117 0.187 0.000 1.117 1102 I CA 1.132 62.532 61.300 0.168 0.000 1.404 1102 I CB -0.287 37.795 38.000 0.136 0.000 1.071 1102 I HN 0.162 nan 8.210 nan 0.000 0.419 1103 K N 1.823 122.294 120.400 0.119 0.000 2.032 1103 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 1103 K C 2.251 178.865 176.600 0.023 0.000 1.048 1103 K CA 1.522 57.852 56.287 0.070 0.000 0.927 1103 K CB -0.181 32.333 32.500 0.023 0.000 0.712 1103 K HN 0.228 nan 8.250 nan 0.000 0.441 1104 R N 0.856 121.357 120.500 0.002 0.000 2.083 1104 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 1104 R C 2.217 178.468 176.300 -0.080 0.000 1.137 1104 R CA 1.794 57.873 56.100 -0.035 0.000 0.951 1104 R CB -0.692 29.588 30.300 -0.034 0.000 0.851 1104 R HN 0.214 nan 8.270 nan 0.000 0.434 1105 K N 0.578 120.901 120.400 -0.127 0.000 2.097 1105 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 1105 K C 2.131 178.537 176.600 -0.324 0.000 1.049 1105 K CA 0.954 57.041 56.287 -0.333 0.000 0.933 1105 K CB -0.225 31.907 32.500 -0.614 0.000 0.717 1105 K HN 0.006 nan 8.250 nan 0.000 0.442 1106 L N 1.761 122.941 121.223 -0.071 0.000 2.093 1106 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 1106 L C 1.450 178.307 176.870 -0.022 0.000 1.085 1106 L CA 1.878 56.753 54.840 0.058 0.000 0.755 1106 L CB -0.391 41.742 42.059 0.122 0.000 0.904 1106 L HN 0.114 nan 8.230 nan 0.000 0.435 1107 D N -1.231 119.146 120.400 -0.038 0.000 2.149 1107 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 1107 D C 1.871 178.140 176.300 -0.052 0.000 0.972 1107 D CA 1.747 55.722 54.000 -0.042 0.000 0.835 1107 D CB -0.133 40.643 40.800 -0.040 0.000 0.966 1107 D HN 0.470 nan 8.370 nan 0.000 0.476 1108 T N -2.784 111.725 114.554 -0.074 0.000 3.169 1108 T HA 0.321 4.670 4.350 -0.000 0.000 0.250 1108 T C 1.501 176.153 174.700 -0.081 0.000 1.111 1108 T CA 0.495 62.550 62.100 -0.075 0.000 1.010 1108 T CB 0.154 68.971 68.868 -0.086 0.000 0.984 1108 T HN 0.191 nan 8.240 nan 0.000 0.537 1109 G N 1.520 110.271 108.800 -0.082 0.000 2.176 1109 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.252 1109 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.252 1109 G C 0.400 175.241 174.900 -0.099 0.000 1.024 1109 G CA 0.434 45.495 45.100 -0.064 0.000 0.755 1109 G HN 0.607 nan 8.290 nan 0.000 0.507 1110 Q N -1.248 118.427 119.800 -0.207 0.000 2.444 1110 Q HA 0.187 4.527 4.340 -0.000 0.000 0.206 1110 Q C -0.171 175.639 176.000 -0.317 0.000 0.948 1110 Q CA 0.208 55.849 55.803 -0.271 0.000 0.946 1110 Q CB 0.114 28.642 28.738 -0.350 0.000 1.027 1110 Q HN 0.601 nan 8.270 nan 0.000 0.513 1111 Y N 0.480 120.730 120.300 -0.084 0.000 2.342 1111 Y HA 0.168 4.718 4.550 -0.000 0.000 0.338 1111 Y C 0.713 176.535 175.900 -0.130 0.000 0.965 1111 Y CA -0.886 57.132 58.100 -0.136 0.000 1.159 1111 Y CB 1.373 39.748 38.460 -0.143 0.000 1.157 1111 Y HN 0.038 nan 8.280 nan 0.000 0.486 1112 Q N 1.594 121.404 119.800 0.016 0.000 2.269 1112 Q HA 0.093 4.433 4.340 -0.000 0.000 0.201 1112 Q C -0.383 175.627 176.000 0.016 0.000 0.946 1112 Q CA 0.788 56.612 55.803 0.035 0.000 0.877 1112 Q CB 0.703 29.474 28.738 0.054 0.000 0.963 1112 Q HN 0.722 nan 8.270 nan 0.000 0.472 1113 E N -0.204 119.879 120.200 -0.194 0.000 2.383 1113 E HA 0.203 4.553 4.350 -0.000 0.000 0.275 1113 E C -2.285 173.976 176.600 -0.565 0.000 0.918 1113 E CA -2.097 54.084 56.400 -0.365 0.000 0.764 1113 E CB 2.234 31.869 29.700 -0.109 0.000 1.252 1113 E HN -0.268 nan 8.360 nan 0.000 0.449 1114 P HA -0.210 nan 4.420 nan 0.000 0.215 1114 P C 1.309 178.508 177.300 -0.169 0.000 1.157 1114 P CA 1.491 64.388 63.100 -0.339 0.000 0.874 1114 P CB -0.168 31.368 31.700 -0.273 0.000 0.790 1115 W N 0.455 121.726 121.300 -0.049 0.000 2.364 1115 W HA -0.161 4.499 4.660 -0.000 0.000 0.281 1115 W C 1.343 177.862 176.519 -0.001 0.000 1.219 1115 W CA 0.842 58.193 57.345 0.010 0.000 1.220 1115 W CB -1.637 27.838 29.460 0.025 0.000 1.127 1115 W HN 0.123 nan 8.180 nan 0.000 0.556 1116 Q N 0.182 119.452 119.800 -0.884 0.000 2.124 1116 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 1116 Q C 2.225 177.932 176.000 -0.488 0.000 0.977 1116 Q CA 2.176 57.514 55.803 -0.775 0.000 0.850 1116 Q CB -0.726 27.535 28.738 -0.795 0.000 0.901 1116 Q HN 0.434 nan 8.270 nan 0.000 0.429 1117 Y N 0.812 120.594 120.300 -0.863 0.000 2.133 1117 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 1117 Y C 2.058 177.743 175.900 -0.360 0.000 1.134 1117 Y CA 1.181 58.682 58.100 -1.000 0.000 1.133 1117 Y CB -0.413 37.511 38.460 -0.893 0.000 0.987 1117 Y HN -0.184 nan 8.280 nan 0.000 0.502 1118 V N 1.019 120.826 119.914 -0.180 0.000 2.324 1118 V HA -0.349 3.770 4.120 -0.000 0.000 0.250 1118 V C 2.027 178.158 176.094 0.061 0.000 1.060 1118 V CA 2.320 64.636 62.300 0.027 0.000 1.042 1118 V CB -0.783 31.244 31.823 0.341 0.000 0.650 1118 V HN 0.400 nan 8.190 nan 0.000 0.450 1119 D N -0.288 120.165 120.400 0.089 0.000 2.144 1119 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 1119 D C 1.965 178.271 176.300 0.010 0.000 0.984 1119 D CA 1.239 55.326 54.000 0.145 0.000 0.834 1119 D CB -0.311 40.625 40.800 0.227 0.000 0.955 1119 D HN 0.410 nan 8.370 nan 0.000 0.465 1120 D N -0.169 120.152 120.400 -0.132 0.000 2.117 1120 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 1120 D C 2.185 178.244 176.300 -0.401 0.000 0.982 1120 D CA 0.219 54.115 54.000 -0.173 0.000 0.828 1120 D CB -0.034 40.720 40.800 -0.077 0.000 0.967 1120 D HN 0.131 nan 8.370 nan 0.000 0.464 1121 I N -0.254 119.902 120.570 -0.691 0.000 2.127 1121 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 1121 I C 2.236 177.606 176.117 -1.246 0.000 1.075 1121 I CA 1.075 61.650 61.300 -1.209 0.000 1.334 1121 I CB -1.224 35.722 38.000 -1.756 0.000 1.040 1121 I HN 0.185 nan 8.210 nan 0.000 0.405 1122 W N 0.473 121.415 121.300 -0.596 0.000 2.425 1122 W HA -0.168 4.492 4.660 -0.000 0.000 0.277 1122 W C 2.421 178.831 176.519 -0.182 0.000 1.231 1122 W CA 0.282 57.469 57.345 -0.265 0.000 1.248 1122 W CB -0.518 28.933 29.460 -0.015 0.000 1.117 1122 W HN 0.098 nan 8.180 nan 0.000 0.568 1123 L N 0.461 121.677 121.223 -0.013 0.000 2.056 1123 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 1123 L C 2.317 179.147 176.870 -0.068 0.000 1.078 1123 L CA 1.972 56.817 54.840 0.007 0.000 0.749 1123 L CB -0.931 41.129 42.059 0.002 0.000 0.901 1123 L HN 0.119 nan 8.230 nan 0.000 0.433 1124 M N -1.645 117.804 119.600 -0.252 0.000 2.067 1124 M HA -0.235 4.245 4.480 -0.000 0.000 0.260 1124 M C 2.118 178.299 176.300 -0.198 0.000 1.069 1124 M CA 1.960 57.114 55.300 -0.243 0.000 1.117 1124 M CB -0.229 32.109 32.600 -0.437 0.000 1.334 1124 M HN 0.238 nan 8.290 nan 0.000 0.407 1125 F N 1.367 121.038 119.950 -0.465 0.000 2.069 1125 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 1125 F C 2.388 177.807 175.800 -0.634 0.000 1.113 1125 F CA 1.330 58.834 58.000 -0.827 0.000 1.214 1125 F CB -1.834 36.524 39.000 -1.070 0.000 0.978 1125 F HN 0.313 nan 8.300 nan 0.000 0.474 1126 N N 0.526 119.273 118.700 0.078 0.000 2.166 1126 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 1126 N C 1.512 177.149 175.510 0.211 0.000 1.019 1126 N CA 1.052 54.284 53.050 0.303 0.000 0.856 1126 N CB -0.642 38.051 38.487 0.343 0.000 0.993 1126 N HN 0.273 nan 8.380 nan 0.000 0.426 1127 N N 1.254 120.030 118.700 0.126 0.000 2.104 1127 N HA -0.098 4.642 4.740 -0.000 0.000 0.190 1127 N C 1.673 177.303 175.510 0.200 0.000 1.024 1127 N CA 1.319 54.453 53.050 0.141 0.000 0.853 1127 N CB -0.443 38.119 38.487 0.125 0.000 1.008 1127 N HN 0.257 nan 8.380 nan 0.000 0.424 1128 A N 0.410 123.316 122.820 0.144 0.000 1.872 1128 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 1128 A C 1.926 179.624 177.584 0.190 0.000 1.187 1128 A CA 0.861 53.002 52.037 0.173 0.000 0.614 1128 A CB -0.870 18.236 19.000 0.176 0.000 0.826 1128 A HN 0.323 nan 8.150 nan 0.000 0.442 1129 W N -0.387 120.945 121.300 0.052 0.000 2.363 1129 W HA -0.108 4.552 4.660 -0.000 0.000 0.296 1129 W C 2.000 178.636 176.519 0.194 0.000 1.212 1129 W CA 1.168 58.469 57.345 -0.073 0.000 1.260 1129 W CB -1.138 28.233 29.460 -0.148 0.000 1.131 1129 W HN 0.416 nan 8.180 nan 0.000 0.530 1130 L N -0.456 121.008 121.223 0.401 0.000 2.005 1130 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 1130 L C 2.394 179.432 176.870 0.279 0.000 1.072 1130 L CA 1.974 56.995 54.840 0.301 0.000 0.744 1130 L CB -1.549 40.650 42.059 0.232 0.000 0.895 1130 L HN -0.013 nan 8.230 nan 0.000 0.433 1131 Y N 0.216 120.621 120.300 0.176 0.000 2.337 1131 Y HA 0.087 4.637 4.550 -0.000 0.000 0.293 1131 Y C 0.852 176.856 175.900 0.173 0.000 1.123 1131 Y CA 0.355 58.542 58.100 0.145 0.000 1.201 1131 Y CB 0.058 38.614 38.460 0.160 0.000 1.011 1131 Y HN 0.259 nan 8.280 nan 0.000 0.545 1132 N N 1.734 120.572 118.700 0.230 0.000 2.456 1132 N HA 0.181 4.920 4.740 -0.000 0.000 0.288 1132 N C -0.748 174.882 175.510 0.200 0.000 1.059 1132 N CA -0.416 52.735 53.050 0.168 0.000 0.946 1132 N CB 0.951 39.615 38.487 0.296 0.000 1.150 1132 N HN 0.215 nan 8.380 nan 0.000 0.479 1133 R N 1.221 121.738 120.500 0.027 0.000 2.640 1133 R HA 0.006 4.346 4.340 -0.000 0.000 0.270 1133 R C 1.548 177.738 176.300 -0.183 0.000 1.024 1133 R CA 0.138 56.204 56.100 -0.057 0.000 1.085 1133 R CB 0.166 30.413 30.300 -0.088 0.000 0.963 1133 R HN 0.641 nan 8.270 nan 0.000 0.426 1134 K N 1.159 121.268 120.400 -0.484 0.000 2.442 1134 K HA -0.115 4.205 4.320 -0.000 0.000 0.198 1134 K C 1.606 177.855 176.600 -0.584 0.000 1.044 1134 K CA 2.009 57.609 56.287 -1.145 0.000 0.948 1134 K CB -0.730 31.285 32.500 -0.809 0.000 0.762 1134 K HN 0.865 nan 8.250 nan 0.000 0.472 1135 T N -1.576 112.813 114.554 -0.275 0.000 3.069 1135 T HA 0.150 4.500 4.350 -0.000 0.000 0.252 1135 T C 0.997 175.654 174.700 -0.072 0.000 1.053 1135 T CA 0.296 62.313 62.100 -0.138 0.000 0.964 1135 T CB -0.390 68.416 68.868 -0.103 0.000 1.005 1135 T HN 0.466 nan 8.240 nan 0.000 0.532 1136 S N 0.762 116.436 115.700 -0.044 0.000 2.617 1136 S HA 0.382 4.852 4.470 -0.000 0.000 0.269 1136 S C 1.304 175.898 174.600 -0.010 0.000 1.292 1136 S CA -0.977 57.216 58.200 -0.013 0.000 1.010 1136 S CB 1.918 65.132 63.200 0.024 0.000 0.944 1136 S HN 0.377 nan 8.310 nan 0.000 0.536 1137 R N 0.649 121.082 120.500 -0.112 0.000 2.080 1137 R HA -0.094 4.246 4.340 -0.000 0.000 0.236 1137 R C 1.802 177.878 176.300 -0.372 0.000 1.137 1137 R CA 1.987 57.905 56.100 -0.304 0.000 0.943 1137 R CB -1.035 29.015 30.300 -0.417 0.000 0.846 1137 R HN 0.644 nan 8.270 nan 0.000 0.431 1138 V N 0.584 120.365 119.914 -0.222 0.000 2.332 1138 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 1138 V C 2.133 178.338 176.094 0.185 0.000 1.055 1138 V CA 2.134 64.391 62.300 -0.072 0.000 1.038 1138 V CB -0.855 30.933 31.823 -0.059 0.000 0.651 1138 V HN 0.433 nan 8.190 nan 0.000 0.450 1139 Y N 1.045 121.408 120.300 0.105 0.000 2.128 1139 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 1139 Y C 2.552 178.621 175.900 0.282 0.000 1.154 1139 Y CA 2.145 60.392 58.100 0.244 0.000 1.149 1139 Y CB -0.005 38.585 38.460 0.216 0.000 0.976 1139 Y HN 0.140 nan 8.280 nan 0.000 0.505 1140 K N -0.807 119.861 120.400 0.446 0.000 2.057 1140 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 1140 K C 1.751 178.579 176.600 0.379 0.000 1.050 1140 K CA 1.488 58.000 56.287 0.376 0.000 0.935 1140 K CB -0.641 32.014 32.500 0.259 0.000 0.715 1140 K HN 0.285 nan 8.250 nan 0.000 0.439 1141 Y N 0.588 120.990 120.300 0.170 0.000 2.114 1141 Y HA -0.349 4.201 4.550 -0.000 0.000 0.282 1141 Y C 2.664 178.589 175.900 0.041 0.000 1.165 1141 Y CA 0.351 58.538 58.100 0.144 0.000 1.148 1141 Y CB -1.314 37.290 38.460 0.240 0.000 0.972 1141 Y HN 0.202 nan 8.280 nan 0.000 0.504 1142 C N -0.478 118.956 119.300 0.222 0.000 2.413 1142 C HA -0.198 4.262 4.460 -0.000 0.000 0.276 1142 C C 2.973 177.737 174.990 -0.377 0.000 1.236 1142 C CA 1.788 60.631 59.018 -0.292 0.000 1.735 1142 C CB -1.279 26.197 27.740 -0.439 0.000 2.031 1142 C HN 0.565 nan 8.230 nan 0.000 0.474 1143 S N 0.497 116.253 115.700 0.093 0.000 2.370 1143 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 1143 S C 1.805 176.405 174.600 -0.000 0.000 1.033 1143 S CA 1.941 60.269 58.200 0.213 0.000 1.011 1143 S CB -0.441 62.933 63.200 0.290 0.000 0.852 1143 S HN 0.717 nan 8.310 nan 0.000 0.457 1144 K N 1.898 122.299 120.400 0.003 0.000 2.026 1144 K HA 0.022 4.342 4.320 -0.000 0.000 0.208 1144 K C 1.858 178.377 176.600 -0.136 0.000 1.048 1144 K CA 1.290 57.556 56.287 -0.034 0.000 0.929 1144 K CB -0.744 31.757 32.500 0.002 0.000 0.713 1144 K HN 0.307 nan 8.250 nan 0.000 0.439 1145 L N 0.521 121.587 121.223 -0.262 0.000 2.012 1145 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 1145 L C 2.589 179.201 176.870 -0.429 0.000 1.073 1145 L CA 1.808 56.453 54.840 -0.325 0.000 0.748 1145 L CB -0.955 40.846 42.059 -0.429 0.000 0.891 1145 L HN 0.417 nan 8.230 nan 0.000 0.431 1146 S N 0.075 115.224 115.700 -0.918 0.000 2.372 1146 S HA -0.284 4.186 4.470 -0.000 0.000 0.227 1146 S C 1.780 176.303 174.600 -0.129 0.000 1.044 1146 S CA 2.121 59.855 58.200 -0.777 0.000 1.050 1146 S CB -0.220 62.692 63.200 -0.480 0.000 0.901 1146 S HN 0.502 nan 8.310 nan 0.000 0.447 1147 E N -0.086 120.078 120.200 -0.060 0.000 2.072 1147 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 1147 E C 2.227 178.854 176.600 0.044 0.000 0.985 1147 E CA 1.337 57.757 56.400 0.032 0.000 0.801 1147 E CB -0.263 29.452 29.700 0.025 0.000 0.750 1147 E HN 0.427 nan 8.360 nan 0.000 0.452 1148 V N 1.081 121.009 119.914 0.024 0.000 2.295 1148 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 1148 V C 2.002 178.159 176.094 0.105 0.000 1.049 1148 V CA 1.722 64.052 62.300 0.049 0.000 1.024 1148 V CB -0.510 31.334 31.823 0.035 0.000 0.648 1148 V HN 0.220 nan 8.190 nan 0.000 0.447 1149 F N 1.262 121.200 119.950 -0.021 0.000 2.091 1149 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 1149 F C 2.456 178.293 175.800 0.061 0.000 1.103 1149 F CA 2.195 60.203 58.000 0.013 0.000 1.228 1149 F CB -0.389 38.609 39.000 -0.004 0.000 0.984 1149 F HN 0.235 nan 8.300 nan 0.000 0.477 1150 E N -0.428 119.846 120.200 0.123 0.000 2.085 1150 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 1150 E C 2.147 178.738 176.600 -0.016 0.000 0.994 1150 E CA 1.727 58.175 56.400 0.080 0.000 0.801 1150 E CB -0.331 29.484 29.700 0.192 0.000 0.743 1150 E HN 0.626 nan 8.360 nan 0.000 0.453 1151 Q N 0.204 120.004 119.800 -0.001 0.000 2.119 1151 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 1151 Q C 2.077 178.045 176.000 -0.053 0.000 0.972 1151 Q CA 0.875 56.670 55.803 -0.013 0.000 0.847 1151 Q CB 0.089 28.831 28.738 0.006 0.000 0.903 1151 Q HN 0.195 nan 8.270 nan 0.000 0.433 1152 E N 0.561 120.705 120.200 -0.094 0.000 2.046 1152 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 1152 E C 1.949 178.440 176.600 -0.182 0.000 0.982 1152 E CA 0.705 57.037 56.400 -0.113 0.000 0.800 1152 E CB -0.098 29.551 29.700 -0.086 0.000 0.756 1152 E HN 0.242 nan 8.360 nan 0.000 0.449 1153 I N 1.927 122.277 120.570 -0.366 0.000 2.439 1153 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 1153 I C 1.319 177.341 176.117 -0.157 0.000 1.139 1153 I CA 1.120 62.196 61.300 -0.374 0.000 1.438 1153 I CB -0.166 37.368 38.000 -0.778 0.000 1.085 1153 I HN -0.123 nan 8.210 nan 0.000 0.427 1154 D N 0.948 121.283 120.400 -0.107 0.000 2.103 1154 D HA -0.150 4.490 4.640 -0.000 0.000 0.190 1154 D C -0.452 175.836 176.300 -0.020 0.000 0.997 1154 D CA 1.918 55.897 54.000 -0.035 0.000 0.833 1154 D CB -1.742 39.051 40.800 -0.013 0.000 0.961 1154 D HN 0.268 nan 8.370 nan 0.000 0.447 1155 P HA -0.058 nan 4.420 nan 0.000 0.218 1155 P C 1.643 178.938 177.300 -0.009 0.000 1.149 1155 P CA 0.580 63.673 63.100 -0.011 0.000 0.817 1155 P CB 0.150 31.842 31.700 -0.013 0.000 0.785 1156 V N -0.753 119.146 119.914 -0.024 0.000 2.358 1156 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 1156 V C 2.389 178.482 176.094 -0.002 0.000 1.047 1156 V CA 1.627 63.915 62.300 -0.020 0.000 1.035 1156 V CB -1.040 30.759 31.823 -0.041 0.000 0.658 1156 V HN 0.079 nan 8.190 nan 0.000 0.452 1157 M N -0.539 119.063 119.600 0.003 0.000 2.159 1157 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 1157 M C 2.234 178.563 176.300 0.049 0.000 1.063 1157 M CA 1.622 56.940 55.300 0.030 0.000 1.110 1157 M CB -1.241 31.386 32.600 0.044 0.000 1.374 1157 M HN 0.445 nan 8.290 nan 0.000 0.411 1158 Q N -0.450 119.372 119.800 0.037 0.000 2.084 1158 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 1158 Q C 2.054 178.084 176.000 0.050 0.000 0.978 1158 Q CA 1.798 57.626 55.803 0.042 0.000 0.844 1158 Q CB -0.258 28.497 28.738 0.028 0.000 0.898 1158 Q HN 0.466 nan 8.270 nan 0.000 0.426 1159 S N 0.363 116.089 115.700 0.043 0.000 2.507 1159 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 1159 S C 0.915 175.565 174.600 0.083 0.000 0.988 1159 S CA 0.515 58.744 58.200 0.049 0.000 0.944 1159 S CB 0.005 63.225 63.200 0.033 0.000 0.762 1159 S HN 0.161 nan 8.310 nan 0.000 0.526 1160 L N 0.000 121.288 121.223 0.108 0.000 2.949 1160 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1160 L CA 0.000 54.965 54.840 0.208 0.000 0.813 1160 L CB 0.000 42.145 42.059 0.144 0.000 0.961 1160 L HN 0.000 nan 8.230 nan 0.000 0.502