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_K 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 0.000 176.453 176.600 -0.245 0.000 0.988 1047 K CA 0.000 56.174 56.287 -0.189 0.000 0.838 1047 K CB 0.000 32.278 32.500 -0.369 0.000 1.064 1048 I N 0.760 121.138 120.570 -0.320 0.000 2.404 1048 I HA 0.904 5.074 4.170 -0.000 0.000 0.293 1048 I C -0.604 175.302 176.117 -0.353 0.000 0.992 1048 I CA -1.201 59.975 61.300 -0.206 0.000 1.149 1048 I CB 0.309 38.264 38.000 -0.076 0.000 1.315 1048 I HN 0.590 nan 8.210 nan 0.000 0.446 1049 F N 4.751 124.716 119.950 0.026 0.000 2.388 1049 F HA 0.614 5.141 4.527 -0.000 0.000 0.358 1049 F C 0.953 176.757 175.800 0.007 0.000 1.122 1049 F CA -0.970 57.039 58.000 0.015 0.000 1.056 1049 F CB 1.263 40.271 39.000 0.013 0.000 1.155 1049 F HN 0.772 nan 8.300 nan 0.000 0.461 1050 K N 4.244 124.730 120.400 0.143 0.000 2.447 1050 K HA 0.184 4.504 4.320 -0.000 0.000 0.281 1050 K C -2.209 174.447 176.600 0.093 0.000 1.031 1050 K CA -1.300 55.040 56.287 0.088 0.000 1.019 1050 K CB -0.603 31.927 32.500 0.050 0.000 0.918 1050 K HN 0.410 nan 8.250 nan 0.000 0.476 1051 P HA -0.211 nan 4.420 nan 0.000 0.216 1051 P C 1.598 178.910 177.300 0.020 0.000 1.150 1051 P CA 2.040 65.164 63.100 0.039 0.000 0.843 1051 P CB 0.315 32.026 31.700 0.020 0.000 0.787 1052 E N -0.340 119.871 120.200 0.018 0.000 2.158 1052 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 1052 E C 2.076 178.681 176.600 0.008 0.000 0.982 1052 E CA 1.548 57.951 56.400 0.005 0.000 0.823 1052 E CB -1.726 27.977 29.700 0.004 0.000 0.766 1052 E HN 0.408 nan 8.360 nan 0.000 0.468 1053 E N 0.204 120.423 120.200 0.032 0.000 2.110 1053 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 1053 E C 2.128 178.745 176.600 0.028 0.000 0.988 1053 E CA 1.325 57.751 56.400 0.045 0.000 0.804 1053 E CB -0.611 29.141 29.700 0.087 0.000 0.745 1053 E HN 0.360 nan 8.360 nan 0.000 0.458 1054 L N 0.371 121.606 121.223 0.020 0.000 2.005 1054 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 1054 L C 2.619 179.426 176.870 -0.105 0.000 1.072 1054 L CA 2.212 57.014 54.840 -0.063 0.000 0.744 1054 L CB -0.657 41.360 42.059 -0.069 0.000 0.895 1054 L HN 0.357 nan 8.230 nan 0.000 0.433 1055 R N -1.325 119.133 120.500 -0.070 0.000 2.113 1055 R HA -0.256 4.084 4.340 -0.000 0.000 0.244 1055 R C 2.412 178.663 176.300 -0.082 0.000 1.142 1055 R CA 2.132 58.185 56.100 -0.077 0.000 0.953 1055 R CB -0.280 29.995 30.300 -0.043 0.000 0.860 1055 R HN 0.367 nan 8.270 nan 0.000 0.438 1056 Q N -0.978 118.789 119.800 -0.055 0.000 2.119 1056 Q HA -0.023 4.317 4.340 -0.000 0.000 0.201 1056 Q C 1.982 177.949 176.000 -0.055 0.000 0.972 1056 Q CA 1.294 57.071 55.803 -0.044 0.000 0.847 1056 Q CB 0.011 28.736 28.738 -0.022 0.000 0.903 1056 Q HN 0.654 nan 8.270 nan 0.000 0.433 1057 A N -0.357 122.423 122.820 -0.067 0.000 1.930 1057 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 1057 A C 2.039 179.553 177.584 -0.116 0.000 1.176 1057 A CA 1.157 53.151 52.037 -0.072 0.000 0.632 1057 A CB -0.260 18.705 19.000 -0.058 0.000 0.819 1057 A HN 0.521 nan 8.150 nan 0.000 0.445 1058 L N -1.834 119.268 121.223 -0.203 0.000 2.249 1058 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 1058 L C 2.569 179.287 176.870 -0.253 0.000 1.090 1058 L CA 0.807 55.442 54.840 -0.341 0.000 0.802 1058 L CB -0.387 41.229 42.059 -0.737 0.000 0.947 1058 L HN 0.374 nan 8.230 nan 0.000 0.453 1059 M N 1.143 120.639 119.600 -0.174 0.000 2.106 1059 M HA -0.115 4.365 4.480 -0.000 0.000 0.259 1059 M C -0.738 175.547 176.300 -0.026 0.000 1.068 1059 M CA 2.246 57.493 55.300 -0.088 0.000 1.100 1059 M CB -1.184 31.375 32.600 -0.069 0.000 1.351 1059 M HN -0.076 nan 8.290 nan 0.000 0.404 1060 P HA -0.134 nan 4.420 nan 0.000 0.216 1060 P C 1.523 178.848 177.300 0.042 0.000 1.150 1060 P CA 2.345 65.448 63.100 0.004 0.000 0.837 1060 P CB -0.680 31.015 31.700 -0.008 0.000 0.786 1061 T N -2.696 111.892 114.554 0.057 0.000 2.867 1061 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 1061 T C 1.723 176.566 174.700 0.239 0.000 1.057 1061 T CA 0.846 63.027 62.100 0.135 0.000 1.136 1061 T CB -1.117 67.841 68.868 0.150 0.000 0.874 1061 T HN -0.066 nan 8.240 nan 0.000 0.466 1062 L N 1.102 122.463 121.223 0.231 0.000 2.109 1062 L HA 0.210 4.550 4.340 -0.000 0.000 0.207 1062 L C 2.455 179.433 176.870 0.180 0.000 1.086 1062 L CA 1.593 56.579 54.840 0.243 0.000 0.760 1062 L CB -0.659 41.540 42.059 0.232 0.000 0.910 1062 L HN 0.293 nan 8.230 nan 0.000 0.437 1063 E N -0.403 119.867 120.200 0.116 0.000 2.106 1063 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 1063 E C 2.196 178.874 176.600 0.130 0.000 0.984 1063 E CA 1.040 57.499 56.400 0.098 0.000 0.806 1063 E CB -0.267 29.456 29.700 0.038 0.000 0.750 1063 E HN 0.635 nan 8.360 nan 0.000 0.458 1064 A N 1.217 124.104 122.820 0.110 0.000 1.908 1064 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 1064 A C 2.170 179.816 177.584 0.103 0.000 1.181 1064 A CA 1.099 53.192 52.037 0.094 0.000 0.627 1064 A CB -0.585 18.463 19.000 0.081 0.000 0.818 1064 A HN 0.133 nan 8.150 nan 0.000 0.445 1065 L N -2.683 118.619 121.223 0.132 0.000 2.056 1065 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 1065 L C 2.586 179.501 176.870 0.075 0.000 1.078 1065 L CA 1.662 56.555 54.840 0.088 0.000 0.749 1065 L CB -0.713 41.391 42.059 0.074 0.000 0.901 1065 L HN 0.509 nan 8.230 nan 0.000 0.433 1066 Y N 0.949 121.263 120.300 0.024 0.000 2.224 1066 Y HA -0.202 4.348 4.550 -0.000 0.000 0.289 1066 Y C 2.537 178.446 175.900 0.015 0.000 1.146 1066 Y CA 1.467 59.581 58.100 0.023 0.000 1.182 1066 Y CB 0.023 38.498 38.460 0.026 0.000 0.983 1066 Y HN 0.013 nan 8.280 nan 0.000 0.524 1067 R N -0.139 120.469 120.500 0.180 0.000 2.313 1067 R HA -0.010 4.330 4.340 -0.000 0.000 0.199 1067 R C 0.080 176.398 176.300 0.031 0.000 0.958 1067 R CA -0.000 56.163 56.100 0.105 0.000 1.047 1067 R CB 0.037 30.391 30.300 0.090 0.000 0.955 1067 R HN 0.158 nan 8.270 nan 0.000 0.481 1068 Q N 1.696 121.496 119.800 -0.000 0.000 2.300 1068 Q HA 0.016 4.356 4.340 -0.000 0.000 0.262 1068 Q C -1.068 174.878 176.000 -0.090 0.000 1.109 1068 Q CA 0.564 56.339 55.803 -0.047 0.000 0.905 1068 Q CB 0.968 29.668 28.738 -0.063 0.000 1.280 1068 Q HN 0.098 nan 8.270 nan 0.000 0.426 1069 D N 3.370 123.720 120.400 -0.084 0.000 2.308 1069 D HA 0.336 4.976 4.640 -0.000 0.000 0.242 1069 D C -1.781 174.438 176.300 -0.136 0.000 1.059 1069 D CA -1.751 52.188 54.000 -0.101 0.000 0.830 1069 D CB 1.398 42.169 40.800 -0.048 0.000 1.161 1069 D HN 0.172 nan 8.370 nan 0.000 0.494 1070 P HA 0.150 nan 4.420 nan 0.000 0.261 1070 P C 0.495 177.506 177.300 -0.481 0.000 1.268 1070 P CA 0.121 63.074 63.100 -0.245 0.000 0.833 1070 P CB 0.543 32.152 31.700 -0.151 0.000 1.231 1071 E N 0.721 120.543 120.200 -0.631 0.000 2.130 1071 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 1071 E C 2.020 178.553 176.600 -0.112 0.000 0.998 1071 E CA 2.011 57.980 56.400 -0.718 0.000 0.806 1071 E CB -0.660 28.804 29.700 -0.393 0.000 0.738 1071 E HN 0.369 nan 8.360 nan 0.000 0.459 1072 S N -0.075 115.585 115.700 -0.068 0.000 2.522 1072 S HA 0.016 4.486 4.470 -0.000 0.000 0.227 1072 S C 1.873 176.509 174.600 0.061 0.000 0.986 1072 S CA 0.073 58.307 58.200 0.057 0.000 0.929 1072 S CB -0.293 62.825 63.200 -0.136 0.000 0.769 1072 S HN 0.161 nan 8.310 nan 0.000 0.529 1073 L N 1.431 122.645 121.223 -0.015 0.000 2.021 1073 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 1073 L C -0.722 176.098 176.870 -0.083 0.000 1.074 1073 L CA 1.619 56.431 54.840 -0.047 0.000 0.760 1073 L CB -1.796 40.262 42.059 -0.002 0.000 0.889 1073 L HN 0.308 nan 8.230 nan 0.000 0.433 1074 P HA -0.099 nan 4.420 nan 0.000 0.237 1074 P C 0.619 177.541 177.300 -0.630 0.000 1.178 1074 P CA 1.188 64.025 63.100 -0.438 0.000 0.766 1074 P CB 0.003 31.323 31.700 -0.634 0.000 0.876 1075 F N -1.914 117.983 119.950 -0.087 0.000 2.654 1075 F HA 0.328 4.855 4.527 -0.000 0.000 0.303 1075 F C 1.847 177.566 175.800 -0.134 0.000 1.099 1075 F CA -0.216 57.720 58.000 -0.106 0.000 1.270 1075 F CB 0.031 38.968 39.000 -0.105 0.000 1.024 1075 F HN -0.251 nan 8.300 nan 0.000 0.548 1076 R N 0.430 120.901 120.500 -0.048 0.000 2.246 1076 R HA 0.085 4.425 4.340 -0.000 0.000 0.199 1076 R C 0.479 176.804 176.300 0.042 0.000 0.984 1076 R CA 0.500 56.552 56.100 -0.080 0.000 1.015 1076 R CB 0.174 30.349 30.300 -0.209 0.000 0.930 1076 R HN 0.225 nan 8.270 nan 0.000 0.475 1077 Q N 0.347 120.146 119.800 -0.001 0.000 2.421 1077 Q HA 0.445 4.785 4.340 -0.000 0.000 0.280 1077 Q C -3.044 172.944 176.000 -0.020 0.000 1.085 1077 Q CA -3.037 52.769 55.803 0.005 0.000 0.807 1077 Q CB 1.427 30.157 28.738 -0.013 0.000 1.405 1077 Q HN -0.254 nan 8.270 nan 0.000 0.419 1078 P HA 0.036 nan 4.420 nan 0.000 0.267 1078 P C -0.348 176.909 177.300 -0.073 0.000 1.200 1078 P CA -0.225 62.874 63.100 -0.002 0.000 0.772 1078 P CB 0.433 32.155 31.700 0.036 0.000 0.855 1079 V N 2.896 122.724 119.914 -0.143 0.000 2.572 1079 V HA 0.047 4.167 4.120 -0.000 0.000 0.291 1079 V C 0.633 176.558 176.094 -0.282 0.000 1.039 1079 V CA 0.636 62.723 62.300 -0.354 0.000 1.055 1079 V CB 0.419 31.747 31.823 -0.825 0.000 0.969 1079 V HN 0.525 nan 8.190 nan 0.000 0.482 1080 D N 6.589 126.830 120.400 -0.266 0.000 2.477 1080 D HA 0.366 5.006 4.640 -0.000 0.000 0.239 1080 D C -1.797 174.361 176.300 -0.237 0.000 1.102 1080 D CA -2.159 51.738 54.000 -0.171 0.000 0.901 1080 D CB 2.019 42.767 40.800 -0.087 0.000 1.026 1080 D HN 0.190 nan 8.370 nan 0.000 0.515 1081 P HA -0.157 nan 4.420 nan 0.000 0.218 1081 P C 1.349 178.566 177.300 -0.138 0.000 1.149 1081 P CA 0.943 63.862 63.100 -0.302 0.000 0.817 1081 P CB 0.282 31.743 31.700 -0.399 0.000 0.785 1082 Q N -0.089 119.666 119.800 -0.075 0.000 1.993 1082 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 1082 Q C 2.021 177.994 176.000 -0.044 0.000 0.984 1082 Q CA 1.598 57.382 55.803 -0.031 0.000 0.837 1082 Q CB -0.859 27.879 28.738 0.001 0.000 0.902 1082 Q HN 0.200 nan 8.270 nan 0.000 0.423 1083 L N 0.321 121.511 121.223 -0.056 0.000 2.027 1083 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 1083 L C 2.496 179.326 176.870 -0.066 0.000 1.074 1083 L CA 0.811 55.618 54.840 -0.054 0.000 0.745 1083 L CB -0.200 41.826 42.059 -0.055 0.000 0.898 1083 L HN 0.337 nan 8.230 nan 0.000 0.433 1084 L N -0.284 120.880 121.223 -0.099 0.000 2.465 1084 L HA 0.010 4.350 4.340 -0.000 0.000 0.224 1084 L C 1.244 178.070 176.870 -0.074 0.000 1.145 1084 L CA 0.555 55.333 54.840 -0.103 0.000 0.834 1084 L CB -0.778 41.183 42.059 -0.163 0.000 0.944 1084 L HN 0.511 nan 8.230 nan 0.000 0.451 1085 G N 1.938 110.701 108.800 -0.063 0.000 2.272 1085 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.280 1085 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.280 1085 G C 0.286 175.173 174.900 -0.022 0.000 1.067 1085 G CA 0.454 45.533 45.100 -0.035 0.000 0.902 1085 G HN 0.577 nan 8.290 nan 0.000 0.500 1086 I N -3.539 117.004 120.570 -0.044 0.000 2.862 1086 I HA 0.391 4.561 4.170 -0.000 0.000 0.285 1086 I C -1.471 174.636 176.117 -0.017 0.000 1.339 1086 I CA -2.649 58.654 61.300 0.004 0.000 1.002 1086 I CB 1.382 39.398 38.000 0.027 0.000 1.618 1086 I HN -0.119 nan 8.210 nan 0.000 0.593 1087 P HA -0.196 nan 4.420 nan 0.000 0.217 1087 P C 1.014 178.338 177.300 0.039 0.000 1.148 1087 P CA 1.494 64.603 63.100 0.014 0.000 0.828 1087 P CB 0.021 31.741 31.700 0.033 0.000 0.783 1088 D N -2.074 118.373 120.400 0.079 0.000 2.363 1088 D HA -0.175 4.465 4.640 -0.000 0.000 0.226 1088 D C 1.732 178.088 176.300 0.092 0.000 1.020 1088 D CA 0.147 54.213 54.000 0.110 0.000 0.892 1088 D CB -1.230 39.658 40.800 0.146 0.000 0.900 1088 D HN 0.185 nan 8.370 nan 0.000 0.531 1089 Y N 0.848 121.037 120.300 -0.186 0.000 2.114 1089 Y HA -0.205 4.345 4.550 -0.000 0.000 0.282 1089 Y C 1.412 177.155 175.900 -0.261 0.000 1.165 1089 Y CA 1.668 59.478 58.100 -0.483 0.000 1.148 1089 Y CB -0.356 37.596 38.460 -0.845 0.000 0.972 1089 Y HN -0.132 nan 8.280 nan 0.000 0.504 1090 F N 0.305 120.226 119.950 -0.048 0.000 2.661 1090 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 1090 F C 1.895 177.650 175.800 -0.076 0.000 1.137 1090 F CA 0.667 58.614 58.000 -0.089 0.000 1.454 1090 F CB -0.649 38.358 39.000 0.012 0.000 1.103 1090 F HN 0.100 nan 8.300 nan 0.000 0.577 1091 D N 0.022 120.494 120.400 0.121 0.000 2.144 1091 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 1091 D C 2.381 178.709 176.300 0.046 0.000 0.978 1091 D CA 1.111 55.159 54.000 0.080 0.000 0.833 1091 D CB 0.090 40.938 40.800 0.080 0.000 0.961 1091 D HN 0.144 nan 8.370 nan 0.000 0.470 1092 I N 0.175 120.751 120.570 0.010 0.000 2.628 1092 I HA -0.010 4.160 4.170 -0.000 0.000 0.255 1092 I C 0.812 176.896 176.117 -0.056 0.000 1.119 1092 I CA 0.502 61.812 61.300 0.017 0.000 1.448 1092 I CB -0.429 37.651 38.000 0.133 0.000 1.133 1092 I HN -0.239 nan 8.210 nan 0.000 0.438 1093 V N 3.699 123.478 119.914 -0.225 0.000 2.304 1093 V HA 0.205 4.325 4.120 -0.000 0.000 0.269 1093 V C 1.239 177.302 176.094 -0.052 0.000 1.036 1093 V CA -0.404 61.753 62.300 -0.239 0.000 0.840 1093 V CB 1.224 32.628 31.823 -0.699 0.000 1.036 1093 V HN 0.176 nan 8.190 nan 0.000 0.466 1094 K N 1.832 122.229 120.400 -0.005 0.000 2.243 1094 K HA 0.129 4.449 4.320 -0.000 0.000 0.201 1094 K C 0.672 177.276 176.600 0.007 0.000 1.051 1094 K CA 0.514 56.807 56.287 0.010 0.000 0.970 1094 K CB 0.342 32.849 32.500 0.012 0.000 0.755 1094 K HN 0.541 nan 8.250 nan 0.000 0.465 1095 S N 2.436 118.151 115.700 0.025 0.000 2.252 1095 S HA 0.312 4.782 4.470 -0.000 0.000 0.187 1095 S C -2.684 171.954 174.600 0.064 0.000 1.587 1095 S CA -1.247 56.971 58.200 0.031 0.000 1.215 1095 S CB 1.559 64.778 63.200 0.031 0.000 1.085 1095 S HN -0.042 nan 8.310 nan 0.000 0.466 1096 P HA 0.263 nan 4.420 nan 0.000 0.265 1096 P C -0.424 176.942 177.300 0.109 0.000 1.187 1096 P CA -0.079 63.138 63.100 0.194 0.000 0.766 1096 P CB 0.349 32.243 31.700 0.322 0.000 0.820 1097 M N 2.787 122.443 119.600 0.094 0.000 2.575 1097 M HA 0.503 4.983 4.480 -0.000 0.000 0.284 1097 M C -1.854 174.466 176.300 0.033 0.000 1.253 1097 M CA -0.533 54.788 55.300 0.034 0.000 0.861 1097 M CB 2.172 34.757 32.600 -0.024 0.000 1.733 1097 M HN 0.515 nan 8.290 nan 0.000 0.462 1098 D N 1.916 122.322 120.400 0.010 0.000 2.692 1098 D HA 0.204 4.844 4.640 -0.000 0.000 0.290 1098 D C -0.337 175.974 176.300 0.018 0.000 1.281 1098 D CA -0.537 53.481 54.000 0.030 0.000 0.804 1098 D CB 0.562 41.394 40.800 0.054 0.000 1.331 1098 D HN 0.653 nan 8.370 nan 0.000 0.432 1099 L N 0.563 121.817 121.223 0.052 0.000 2.083 1099 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 1099 L C 2.747 179.713 176.870 0.159 0.000 1.083 1099 L CA 2.127 57.027 54.840 0.100 0.000 0.752 1099 L CB -0.588 41.570 42.059 0.165 0.000 0.899 1099 L HN 0.579 nan 8.230 nan 0.000 0.433 1100 S N -1.588 114.207 115.700 0.159 0.000 2.368 1100 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 1100 S C 1.954 176.596 174.600 0.069 0.000 1.029 1100 S CA 1.514 59.791 58.200 0.129 0.000 0.988 1100 S CB -0.697 62.572 63.200 0.115 0.000 0.838 1100 S HN 0.328 nan 8.310 nan 0.000 0.462 1101 T N 2.818 117.404 114.554 0.054 0.000 2.746 1101 T HA 0.096 4.446 4.350 -0.000 0.000 0.267 1101 T C 1.720 176.444 174.700 0.040 0.000 1.039 1101 T CA 1.587 63.705 62.100 0.030 0.000 1.142 1101 T CB -0.490 68.392 68.868 0.024 0.000 0.866 1101 T HN 0.418 nan 8.240 nan 0.000 0.444 1102 I N 0.824 121.440 120.570 0.077 0.000 2.315 1102 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 1102 I C 2.526 178.756 176.117 0.189 0.000 1.117 1102 I CA 1.120 62.522 61.300 0.170 0.000 1.404 1102 I CB -0.284 37.798 38.000 0.135 0.000 1.071 1102 I HN 0.163 nan 8.210 nan 0.000 0.419 1103 K N 1.617 122.089 120.400 0.121 0.000 2.026 1103 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 1103 K C 2.240 178.855 176.600 0.026 0.000 1.048 1103 K CA 1.591 57.922 56.287 0.073 0.000 0.929 1103 K CB -0.282 32.233 32.500 0.026 0.000 0.713 1103 K HN 0.033 nan 8.250 nan 0.000 0.439 1104 R N 0.559 121.062 120.500 0.004 0.000 2.083 1104 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 1104 R C 2.039 178.292 176.300 -0.077 0.000 1.137 1104 R CA 2.153 58.234 56.100 -0.033 0.000 0.951 1104 R CB -0.110 30.172 30.300 -0.031 0.000 0.851 1104 R HN 0.181 nan 8.270 nan 0.000 0.434 1105 K N -0.042 120.284 120.400 -0.122 0.000 2.097 1105 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 1105 K C 1.977 178.388 176.600 -0.314 0.000 1.049 1105 K CA 1.030 57.123 56.287 -0.324 0.000 0.933 1105 K CB -0.175 31.965 32.500 -0.599 0.000 0.717 1105 K HN 0.111 nan 8.250 nan 0.000 0.442 1106 L N 1.719 122.904 121.223 -0.063 0.000 2.093 1106 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 1106 L C 1.436 178.295 176.870 -0.018 0.000 1.085 1106 L CA 1.872 56.751 54.840 0.063 0.000 0.755 1106 L CB -0.373 41.763 42.059 0.128 0.000 0.904 1106 L HN 0.104 nan 8.230 nan 0.000 0.435 1107 D N -1.190 119.189 120.400 -0.036 0.000 2.123 1107 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 1107 D C 1.890 178.159 176.300 -0.051 0.000 0.976 1107 D CA 1.782 55.757 54.000 -0.041 0.000 0.831 1107 D CB -0.146 40.631 40.800 -0.039 0.000 0.974 1107 D HN 0.466 nan 8.370 nan 0.000 0.469 1108 T N -2.796 111.715 114.554 -0.073 0.000 3.129 1108 T HA 0.315 4.665 4.350 -0.000 0.000 0.251 1108 T C 1.502 176.155 174.700 -0.079 0.000 1.117 1108 T CA 0.517 62.572 62.100 -0.074 0.000 1.034 1108 T CB 0.159 68.976 68.868 -0.085 0.000 0.968 1108 T HN 0.197 nan 8.240 nan 0.000 0.526 1109 G N 1.489 110.240 108.800 -0.081 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 0.406 175.248 174.900 -0.097 0.000 1.024 1109 G CA 0.425 45.487 45.100 -0.062 0.000 0.755 1109 G HN 0.601 nan 8.290 nan 0.000 0.507 1110 Q N -1.288 118.389 119.800 -0.204 0.000 2.451 1110 Q HA 0.173 4.513 4.340 -0.000 0.000 0.206 1110 Q C -0.113 175.701 176.000 -0.310 0.000 0.947 1110 Q CA 0.256 55.898 55.803 -0.269 0.000 0.937 1110 Q CB 0.109 28.637 28.738 -0.350 0.000 1.025 1110 Q HN 0.609 nan 8.270 nan 0.000 0.511 1111 Y N 0.547 120.797 120.300 -0.083 0.000 2.353 1111 Y HA 0.155 4.705 4.550 -0.000 0.000 0.340 1111 Y C 0.758 176.581 175.900 -0.128 0.000 0.972 1111 Y CA -0.845 57.174 58.100 -0.135 0.000 1.157 1111 Y CB 1.308 39.683 38.460 -0.142 0.000 1.157 1111 Y HN 0.039 nan 8.280 nan 0.000 0.495 1112 Q N 1.446 121.257 119.800 0.019 0.000 2.269 1112 Q HA 0.119 4.459 4.340 -0.000 0.000 0.201 1112 Q C 0.501 176.512 176.000 0.018 0.000 0.946 1112 Q CA 0.914 56.739 55.803 0.036 0.000 0.877 1112 Q CB 0.151 28.922 28.738 0.055 0.000 0.963 1112 Q HN 0.798 nan 8.270 nan 0.000 0.472 1113 E N 0.864 120.949 120.200 -0.191 0.000 2.356 1113 E HA 0.360 4.710 4.350 -0.000 0.000 0.275 1113 E C -2.530 173.728 176.600 -0.570 0.000 0.904 1113 E CA -1.867 54.316 56.400 -0.362 0.000 0.757 1113 E CB 1.578 31.214 29.700 -0.106 0.000 1.232 1113 E HN -0.223 nan 8.360 nan 0.000 0.442 1114 P HA -0.199 nan 4.420 nan 0.000 0.215 1114 P C 1.732 178.929 177.300 -0.171 0.000 1.157 1114 P CA 2.340 65.234 63.100 -0.343 0.000 0.874 1114 P CB -0.137 31.397 31.700 -0.277 0.000 0.790 1115 W N 0.443 121.716 121.300 -0.045 0.000 2.364 1115 W HA -0.169 4.491 4.660 0.000 0.000 0.281 1115 W C 1.338 177.857 176.519 -0.000 0.000 1.219 1115 W CA 0.867 58.219 57.345 0.013 0.000 1.220 1115 W CB -1.634 27.842 29.460 0.027 0.000 1.127 1115 W HN 0.126 nan 8.180 nan 0.000 0.556 1116 Q N 0.160 119.421 119.800 -0.898 0.000 2.124 1116 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 1116 Q C 2.224 177.926 176.000 -0.496 0.000 0.977 1116 Q CA 2.166 57.498 55.803 -0.785 0.000 0.850 1116 Q CB -0.719 27.541 28.738 -0.797 0.000 0.901 1116 Q HN 0.435 nan 8.270 nan 0.000 0.429 1117 Y N 0.799 120.577 120.300 -0.869 0.000 2.133 1117 Y HA -0.216 4.334 4.550 -0.000 0.000 0.287 1117 Y C 2.061 177.741 175.900 -0.367 0.000 1.134 1117 Y CA 1.201 58.697 58.100 -1.006 0.000 1.133 1117 Y CB -0.422 37.506 38.460 -0.888 0.000 0.987 1117 Y HN -0.184 nan 8.280 nan 0.000 0.502 1118 V N 1.039 120.841 119.914 -0.187 0.000 2.324 1118 V HA -0.349 3.771 4.120 -0.000 0.000 0.250 1118 V C 2.047 178.175 176.094 0.058 0.000 1.060 1118 V CA 2.308 64.620 62.300 0.019 0.000 1.042 1118 V CB -0.801 31.227 31.823 0.342 0.000 0.650 1118 V HN 0.399 nan 8.190 nan 0.000 0.450 1119 D N -0.189 120.268 120.400 0.095 0.000 2.123 1119 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 1119 D C 1.966 178.267 176.300 0.002 0.000 0.992 1119 D CA 1.351 55.438 54.000 0.145 0.000 0.833 1119 D CB -0.336 40.601 40.800 0.228 0.000 0.954 1119 D HN 0.413 nan 8.370 nan 0.000 0.455 1120 D N -0.200 120.115 120.400 -0.142 0.000 2.144 1120 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 1120 D C 2.185 178.237 176.300 -0.412 0.000 0.978 1120 D CA 0.216 54.108 54.000 -0.181 0.000 0.833 1120 D CB -0.051 40.698 40.800 -0.086 0.000 0.961 1120 D HN 0.139 nan 8.370 nan 0.000 0.470 1121 I N -0.258 119.889 120.570 -0.705 0.000 2.127 1121 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 1121 I C 2.260 177.607 176.117 -1.282 0.000 1.075 1121 I CA 1.077 61.646 61.300 -1.219 0.000 1.334 1121 I CB -1.222 35.727 38.000 -1.751 0.000 1.040 1121 I HN 0.184 nan 8.210 nan 0.000 0.405 1122 W N 0.500 121.429 121.300 -0.617 0.000 2.402 1122 W HA -0.185 4.475 4.660 -0.000 0.000 0.286 1122 W C 2.458 178.860 176.519 -0.195 0.000 1.221 1122 W CA 0.334 57.512 57.345 -0.277 0.000 1.257 1122 W CB -0.618 28.828 29.460 -0.023 0.000 1.120 1122 W HN 0.086 nan 8.180 nan 0.000 0.551 1123 L N 0.591 121.811 121.223 -0.004 0.000 2.012 1123 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 1123 L C 2.373 179.194 176.870 -0.081 0.000 1.073 1123 L CA 2.120 56.960 54.840 0.001 0.000 0.748 1123 L CB -1.020 41.037 42.059 -0.004 0.000 0.891 1123 L HN 0.133 nan 8.230 nan 0.000 0.431 1124 M N -1.776 117.664 119.600 -0.267 0.000 2.086 1124 M HA -0.250 4.230 4.480 -0.000 0.000 0.261 1124 M C 2.125 178.292 176.300 -0.222 0.000 1.067 1124 M CA 1.966 57.111 55.300 -0.257 0.000 1.116 1124 M CB -0.224 32.109 32.600 -0.445 0.000 1.348 1124 M HN 0.242 nan 8.290 nan 0.000 0.407 1125 F N 1.278 120.940 119.950 -0.481 0.000 2.069 1125 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 1125 F C 2.377 177.773 175.800 -0.673 0.000 1.113 1125 F CA 1.259 58.741 58.000 -0.863 0.000 1.214 1125 F CB -1.803 36.522 39.000 -1.125 0.000 0.978 1125 F HN 0.305 nan 8.300 nan 0.000 0.474 1126 N N 0.556 119.286 118.700 0.049 0.000 2.223 1126 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 1126 N C 1.513 177.144 175.510 0.201 0.000 1.016 1126 N CA 1.049 54.269 53.050 0.283 0.000 0.863 1126 N CB -0.613 38.073 38.487 0.333 0.000 0.983 1126 N HN 0.276 nan 8.380 nan 0.000 0.429 1127 N N 1.264 120.034 118.700 0.117 0.000 2.084 1127 N HA -0.085 4.655 4.740 -0.000 0.000 0.190 1127 N C 1.705 177.335 175.510 0.201 0.000 1.030 1127 N CA 1.290 54.423 53.050 0.139 0.000 0.849 1127 N CB -0.477 38.084 38.487 0.123 0.000 1.012 1127 N HN 0.243 nan 8.380 nan 0.000 0.423 1128 A N 0.680 123.585 122.820 0.141 0.000 1.855 1128 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 1128 A C 1.930 179.634 177.584 0.200 0.000 1.191 1128 A CA 0.990 53.133 52.037 0.175 0.000 0.613 1128 A CB -0.958 18.151 19.000 0.181 0.000 0.829 1128 A HN 0.335 nan 8.150 nan 0.000 0.442 1129 W N -0.397 120.943 121.300 0.066 0.000 2.342 1129 W HA -0.138 4.522 4.660 -0.000 0.000 0.297 1129 W C 2.027 178.684 176.519 0.230 0.000 1.213 1129 W CA 1.291 58.621 57.345 -0.025 0.000 1.251 1129 W CB -1.191 28.204 29.460 -0.108 0.000 1.136 1129 W HN 0.430 nan 8.180 nan 0.000 0.526 1130 L N -0.687 120.784 121.223 0.414 0.000 2.044 1130 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 1130 L C 2.376 179.407 176.870 0.270 0.000 1.075 1130 L CA 1.883 56.907 54.840 0.305 0.000 0.747 1130 L CB -1.430 40.770 42.059 0.235 0.000 0.903 1130 L HN -0.025 nan 8.230 nan 0.000 0.435 1131 Y N 0.223 120.631 120.300 0.180 0.000 2.337 1131 Y HA 0.113 4.663 4.550 -0.000 0.000 0.293 1131 Y C 0.824 176.828 175.900 0.174 0.000 1.123 1131 Y CA 0.316 58.503 58.100 0.145 0.000 1.201 1131 Y CB 0.086 38.640 38.460 0.157 0.000 1.011 1131 Y HN 0.243 nan 8.280 nan 0.000 0.545 1132 N N 1.869 120.691 118.700 0.203 0.000 2.473 1132 N HA 0.149 4.889 4.740 -0.000 0.000 0.291 1132 N C -0.757 174.860 175.510 0.178 0.000 1.083 1132 N CA -0.498 52.644 53.050 0.153 0.000 0.951 1132 N CB 0.855 39.519 38.487 0.295 0.000 1.164 1132 N HN 0.108 nan 8.380 nan 0.000 0.480 1133 R N 1.594 122.101 120.500 0.013 0.000 2.570 1133 R HA -0.046 4.294 4.340 -0.000 0.000 0.277 1133 R C 1.551 177.727 176.300 -0.207 0.000 1.039 1133 R CA 0.035 56.090 56.100 -0.075 0.000 1.065 1133 R CB 0.555 30.798 30.300 -0.095 0.000 0.964 1133 R HN 0.713 nan 8.270 nan 0.000 0.428 1134 K N 0.585 120.676 120.400 -0.514 0.000 2.360 1134 K HA -0.124 4.195 4.320 -0.000 0.000 0.201 1134 K C 0.853 177.101 176.600 -0.587 0.000 1.046 1134 K CA 1.896 57.479 56.287 -1.174 0.000 0.940 1134 K CB 0.020 32.020 32.500 -0.835 0.000 0.748 1134 K HN 0.619 nan 8.250 nan 0.000 0.465 1135 T N -1.303 113.087 114.554 -0.273 0.000 3.086 1135 T HA 0.064 4.414 4.350 -0.000 0.000 0.250 1135 T C 0.734 175.396 174.700 -0.064 0.000 1.074 1135 T CA -0.181 61.840 62.100 -0.132 0.000 0.988 1135 T CB 0.076 68.884 68.868 -0.100 0.000 0.988 1135 T HN 0.283 nan 8.240 nan 0.000 0.530 1136 S N 0.629 116.307 115.700 -0.036 0.000 2.601 1136 S HA 0.399 4.869 4.470 -0.000 0.000 0.271 1136 S C 1.266 175.864 174.600 -0.005 0.000 1.305 1136 S CA -0.972 57.223 58.200 -0.008 0.000 1.022 1136 S CB 1.951 65.165 63.200 0.024 0.000 0.940 1136 S HN 0.364 nan 8.310 nan 0.000 0.525 1137 R N 0.902 121.335 120.500 -0.113 0.000 2.080 1137 R HA -0.098 4.242 4.340 -0.000 0.000 0.236 1137 R C 1.797 177.861 176.300 -0.394 0.000 1.137 1137 R CA 2.028 57.939 56.100 -0.316 0.000 0.943 1137 R CB -0.959 29.082 30.300 -0.430 0.000 0.846 1137 R HN 0.665 nan 8.270 nan 0.000 0.431 1138 V N 0.372 120.156 119.914 -0.216 0.000 2.332 1138 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 1138 V C 2.060 178.263 176.094 0.182 0.000 1.055 1138 V CA 2.050 64.309 62.300 -0.069 0.000 1.038 1138 V CB -0.820 30.970 31.823 -0.056 0.000 0.651 1138 V HN 0.422 nan 8.190 nan 0.000 0.450 1139 Y N 1.097 121.462 120.300 0.109 0.000 2.114 1139 Y HA -0.334 4.216 4.550 -0.000 0.000 0.282 1139 Y C 2.551 178.621 175.900 0.283 0.000 1.165 1139 Y CA 2.211 60.459 58.100 0.248 0.000 1.148 1139 Y CB -0.013 38.573 38.460 0.211 0.000 0.972 1139 Y HN 0.137 nan 8.280 nan 0.000 0.504 1140 K N -0.940 119.711 120.400 0.418 0.000 2.062 1140 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 1140 K C 1.779 178.601 176.600 0.371 0.000 1.051 1140 K CA 1.441 57.945 56.287 0.361 0.000 0.941 1140 K CB -0.620 32.032 32.500 0.254 0.000 0.719 1140 K HN 0.278 nan 8.250 nan 0.000 0.440 1141 Y N 0.598 120.999 120.300 0.169 0.000 2.114 1141 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 1141 Y C 2.650 178.585 175.900 0.059 0.000 1.165 1141 Y CA 0.289 58.478 58.100 0.149 0.000 1.148 1141 Y CB -1.302 37.302 38.460 0.240 0.000 0.972 1141 Y HN 0.197 nan 8.280 nan 0.000 0.504 1142 C N -0.437 119.012 119.300 0.249 0.000 2.398 1142 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 1142 C C 2.988 177.772 174.990 -0.343 0.000 1.222 1142 C CA 1.875 60.738 59.018 -0.258 0.000 1.746 1142 C CB -1.274 26.228 27.740 -0.398 0.000 2.039 1142 C HN 0.566 nan 8.230 nan 0.000 0.470 1143 S N 0.421 116.180 115.700 0.098 0.000 2.383 1143 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 1143 S C 1.806 176.403 174.600 -0.005 0.000 1.030 1143 S CA 1.972 60.291 58.200 0.199 0.000 1.002 1143 S CB -0.431 62.920 63.200 0.252 0.000 0.829 1143 S HN 0.719 nan 8.310 nan 0.000 0.467 1144 K N 1.872 122.271 120.400 -0.002 0.000 2.026 1144 K HA 0.062 4.382 4.320 -0.000 0.000 0.208 1144 K C 1.843 178.365 176.600 -0.130 0.000 1.048 1144 K CA 1.238 57.505 56.287 -0.032 0.000 0.929 1144 K CB -0.705 31.799 32.500 0.006 0.000 0.713 1144 K HN 0.308 nan 8.250 nan 0.000 0.439 1145 L N 0.582 121.655 121.223 -0.251 0.000 2.042 1145 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 1145 L C 2.578 179.194 176.870 -0.424 0.000 1.076 1145 L CA 1.733 56.387 54.840 -0.311 0.000 0.749 1145 L CB -0.883 40.930 42.059 -0.410 0.000 0.893 1145 L HN 0.399 nan 8.230 nan 0.000 0.432 1146 S N 0.086 115.270 115.700 -0.861 0.000 2.365 1146 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 1146 S C 1.782 176.304 174.600 -0.129 0.000 1.039 1146 S CA 1.996 59.737 58.200 -0.765 0.000 1.033 1146 S CB -0.173 62.743 63.200 -0.472 0.000 0.887 1146 S HN 0.497 nan 8.310 nan 0.000 0.447 1147 E N 0.004 120.168 120.200 -0.061 0.000 2.072 1147 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 1147 E C 2.233 178.859 176.600 0.043 0.000 0.985 1147 E CA 1.315 57.734 56.400 0.031 0.000 0.801 1147 E CB -0.278 29.436 29.700 0.023 0.000 0.750 1147 E HN 0.416 nan 8.360 nan 0.000 0.452 1148 V N 1.176 121.104 119.914 0.024 0.000 2.287 1148 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 1148 V C 2.026 178.181 176.094 0.102 0.000 1.053 1148 V CA 1.804 64.133 62.300 0.048 0.000 1.027 1148 V CB -0.520 31.324 31.823 0.036 0.000 0.646 1148 V HN 0.225 nan 8.190 nan 0.000 0.447 1149 F N 1.187 121.124 119.950 -0.021 0.000 2.095 1149 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 1149 F C 2.459 178.294 175.800 0.059 0.000 1.104 1149 F CA 2.146 60.153 58.000 0.013 0.000 1.232 1149 F CB -0.382 38.617 39.000 -0.003 0.000 0.987 1149 F HN 0.226 nan 8.300 nan 0.000 0.475 1150 E N -0.396 119.874 120.200 0.118 0.000 2.085 1150 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 1150 E C 2.143 178.733 176.600 -0.017 0.000 0.994 1150 E CA 1.717 58.164 56.400 0.078 0.000 0.801 1150 E CB -0.317 29.497 29.700 0.189 0.000 0.743 1150 E HN 0.626 nan 8.360 nan 0.000 0.453 1151 Q N -0.188 119.610 119.800 -0.004 0.000 2.119 1151 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 1151 Q C 2.388 178.356 176.000 -0.054 0.000 0.972 1151 Q CA 1.654 57.448 55.803 -0.015 0.000 0.847 1151 Q CB -0.112 28.629 28.738 0.005 0.000 0.903 1151 Q HN 0.398 nan 8.270 nan 0.000 0.433 1152 E N 0.969 121.112 120.200 -0.095 0.000 2.046 1152 E HA -0.135 4.214 4.350 -0.000 0.000 0.190 1152 E C 1.707 178.197 176.600 -0.184 0.000 0.982 1152 E CA 1.172 57.504 56.400 -0.115 0.000 0.800 1152 E CB -0.547 29.101 29.700 -0.088 0.000 0.756 1152 E HN 0.284 nan 8.360 nan 0.000 0.449 1153 I N 1.503 121.854 120.570 -0.364 0.000 2.500 1153 I HA -0.065 4.105 4.170 -0.000 0.000 0.252 1153 I C 1.453 177.476 176.117 -0.157 0.000 1.142 1153 I CA 1.258 62.333 61.300 -0.374 0.000 1.451 1153 I CB -0.012 37.523 38.000 -0.775 0.000 1.093 1153 I HN 0.163 nan 8.210 nan 0.000 0.430 1154 D N 1.005 121.341 120.400 -0.107 0.000 2.103 1154 D HA -0.155 4.485 4.640 -0.000 0.000 0.190 1154 D C -0.413 175.875 176.300 -0.020 0.000 0.997 1154 D CA 1.964 55.944 54.000 -0.035 0.000 0.833 1154 D CB -1.769 39.024 40.800 -0.012 0.000 0.961 1154 D HN 0.268 nan 8.370 nan 0.000 0.447 1155 P HA -0.064 nan 4.420 nan 0.000 0.218 1155 P C 1.633 178.928 177.300 -0.009 0.000 1.149 1155 P CA 0.586 63.679 63.100 -0.011 0.000 0.817 1155 P CB 0.135 31.827 31.700 -0.014 0.000 0.785 1156 V N -0.790 119.109 119.914 -0.025 0.000 2.358 1156 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 1156 V C 2.387 178.479 176.094 -0.003 0.000 1.047 1156 V CA 1.599 63.886 62.300 -0.021 0.000 1.035 1156 V CB -1.019 30.779 31.823 -0.043 0.000 0.658 1156 V HN 0.078 nan 8.190 nan 0.000 0.452 1157 M N -0.045 119.557 119.600 0.003 0.000 2.159 1157 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 1157 M C 2.577 178.907 176.300 0.049 0.000 1.063 1157 M CA 2.318 57.636 55.300 0.031 0.000 1.110 1157 M CB -1.573 31.054 32.600 0.046 0.000 1.374 1157 M HN 0.605 nan 8.290 nan 0.000 0.411 1158 Q N 0.116 119.938 119.800 0.037 0.000 2.096 1158 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 1158 Q C 2.180 178.210 176.000 0.050 0.000 0.982 1158 Q CA 2.305 58.133 55.803 0.042 0.000 0.850 1158 Q CB -1.435 27.320 28.738 0.028 0.000 0.901 1158 Q HN 0.647 nan 8.270 nan 0.000 0.422 1159 S N -0.168 115.558 115.700 0.043 0.000 2.507 1159 S HA 0.184 4.654 4.470 -0.000 0.000 0.235 1159 S C 0.855 175.504 174.600 0.082 0.000 0.988 1159 S CA 0.269 58.498 58.200 0.048 0.000 0.944 1159 S CB -0.200 63.019 63.200 0.032 0.000 0.762 1159 S HN 0.543 nan 8.310 nan 0.000 0.526 1160 L N 0.000 121.287 121.223 0.107 0.000 2.949 1160 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1160 L CA 0.000 54.964 54.840 0.207 0.000 0.813 1160 L CB 0.000 42.144 42.059 0.141 0.000 0.961 1160 L HN 0.000 nan 8.230 nan 0.000 0.502