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_H DATA FIRST_RESID 1048 DATA SEQUENCE IFKPEELRQA LMPTLEALYR QDPESLPFRQ PVDPQLLGIP DYFDIVKSPM DATA SEQUENCE DLSTIKRKLD TGQYQEPWQY VDDIWLMFNN AWLYNRKTSR VYKYCSKLSE DATA SEQUENCE VFEQEIDPVM QSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1048 I HA 0.000 nan 4.170 nan 0.000 0.288 1048 I C 0.000 175.903 176.117 -0.357 0.000 1.063 1048 I CA 0.000 61.174 61.300 -0.210 0.000 1.566 1048 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 1049 F N 4.480 124.446 119.950 0.027 0.000 2.388 1049 F HA 0.692 5.219 4.527 0.000 0.000 0.358 1049 F C 0.938 176.742 175.800 0.008 0.000 1.122 1049 F CA -0.708 57.302 58.000 0.016 0.000 1.056 1049 F CB 1.576 40.584 39.000 0.013 0.000 1.155 1049 F HN 0.940 nan 8.300 nan 0.000 0.461 1050 K N 4.223 124.709 120.400 0.144 0.000 2.447 1050 K HA 0.185 4.505 4.320 -0.000 0.000 0.281 1050 K C -2.212 174.444 176.600 0.094 0.000 1.031 1050 K CA -1.297 55.044 56.287 0.089 0.000 1.019 1050 K CB -0.600 31.930 32.500 0.051 0.000 0.918 1050 K HN 0.409 nan 8.250 nan 0.000 0.476 1051 P HA -0.206 nan 4.420 nan 0.000 0.216 1051 P C 1.597 178.909 177.300 0.020 0.000 1.150 1051 P CA 2.027 65.150 63.100 0.039 0.000 0.843 1051 P CB 0.313 32.025 31.700 0.020 0.000 0.787 1052 E N -0.316 119.895 120.200 0.018 0.000 2.158 1052 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 1052 E C 2.081 178.686 176.600 0.008 0.000 0.982 1052 E CA 1.549 57.952 56.400 0.005 0.000 0.823 1052 E CB -1.734 27.969 29.700 0.004 0.000 0.766 1052 E HN 0.405 nan 8.360 nan 0.000 0.468 1053 E N 0.209 120.428 120.200 0.032 0.000 2.110 1053 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 1053 E C 2.127 178.744 176.600 0.027 0.000 0.988 1053 E CA 1.349 57.776 56.400 0.045 0.000 0.804 1053 E CB -0.609 29.144 29.700 0.089 0.000 0.745 1053 E HN 0.359 nan 8.360 nan 0.000 0.458 1054 L N 0.472 121.706 121.223 0.018 0.000 2.005 1054 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 1054 L C 2.640 179.447 176.870 -0.106 0.000 1.072 1054 L CA 2.278 57.079 54.840 -0.064 0.000 0.744 1054 L CB -0.628 41.388 42.059 -0.072 0.000 0.895 1054 L HN 0.409 nan 8.230 nan 0.000 0.433 1055 R N -0.775 119.682 120.500 -0.072 0.000 2.096 1055 R HA -0.275 4.065 4.340 -0.000 0.000 0.240 1055 R C 2.193 178.443 176.300 -0.085 0.000 1.139 1055 R CA 2.355 58.406 56.100 -0.083 0.000 0.952 1055 R CB -0.274 29.997 30.300 -0.047 0.000 0.854 1055 R HN 0.559 nan 8.270 nan 0.000 0.436 1056 Q N -0.140 119.627 119.800 -0.055 0.000 2.124 1056 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 1056 Q C 2.058 178.025 176.000 -0.055 0.000 0.977 1056 Q CA 1.790 57.567 55.803 -0.044 0.000 0.850 1056 Q CB -0.654 28.071 28.738 -0.022 0.000 0.901 1056 Q HN 0.686 nan 8.270 nan 0.000 0.429 1057 A N -0.100 122.680 122.820 -0.067 0.000 1.898 1057 A HA 0.201 4.521 4.320 -0.000 0.000 0.214 1057 A C 2.317 179.832 177.584 -0.116 0.000 1.183 1057 A CA 1.321 53.314 52.037 -0.072 0.000 0.622 1057 A CB -0.048 18.916 19.000 -0.060 0.000 0.824 1057 A HN 0.541 nan 8.150 nan 0.000 0.444 1058 L N -1.771 119.331 121.223 -0.202 0.000 2.249 1058 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 1058 L C 2.590 179.312 176.870 -0.247 0.000 1.090 1058 L CA 0.888 55.526 54.840 -0.337 0.000 0.802 1058 L CB -0.392 41.230 42.059 -0.728 0.000 0.947 1058 L HN 0.394 nan 8.230 nan 0.000 0.453 1059 M N 1.147 120.646 119.600 -0.170 0.000 2.106 1059 M HA -0.110 4.370 4.480 -0.000 0.000 0.259 1059 M C -0.751 175.535 176.300 -0.024 0.000 1.068 1059 M CA 2.235 57.483 55.300 -0.086 0.000 1.100 1059 M CB -1.177 31.381 32.600 -0.068 0.000 1.351 1059 M HN -0.076 nan 8.290 nan 0.000 0.404 1060 P HA -0.135 nan 4.420 nan 0.000 0.216 1060 P C 1.518 178.844 177.300 0.042 0.000 1.150 1060 P CA 2.335 65.437 63.100 0.004 0.000 0.837 1060 P CB -0.700 30.995 31.700 -0.008 0.000 0.786 1061 T N -2.772 111.817 114.554 0.058 0.000 2.867 1061 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 1061 T C 1.733 176.579 174.700 0.243 0.000 1.057 1061 T CA 0.777 62.959 62.100 0.137 0.000 1.136 1061 T CB -1.131 67.826 68.868 0.147 0.000 0.874 1061 T HN -0.074 nan 8.240 nan 0.000 0.466 1062 L N 1.217 122.583 121.223 0.239 0.000 2.109 1062 L HA 0.172 4.512 4.340 -0.000 0.000 0.207 1062 L C 2.470 179.448 176.870 0.181 0.000 1.086 1062 L CA 1.651 56.637 54.840 0.243 0.000 0.760 1062 L CB -0.689 41.507 42.059 0.227 0.000 0.910 1062 L HN 0.306 nan 8.230 nan 0.000 0.437 1063 E N -0.491 119.779 120.200 0.116 0.000 2.106 1063 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 1063 E C 2.184 178.862 176.600 0.129 0.000 0.984 1063 E CA 1.018 57.478 56.400 0.099 0.000 0.806 1063 E CB -0.264 29.459 29.700 0.038 0.000 0.750 1063 E HN 0.635 nan 8.360 nan 0.000 0.458 1064 A N 1.142 124.028 122.820 0.111 0.000 1.933 1064 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 1064 A C 2.155 179.801 177.584 0.102 0.000 1.175 1064 A CA 1.045 53.139 52.037 0.094 0.000 0.628 1064 A CB -0.519 18.529 19.000 0.081 0.000 0.814 1064 A HN 0.130 nan 8.150 nan 0.000 0.444 1065 L N -2.727 118.575 121.223 0.132 0.000 2.072 1065 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 1065 L C 2.567 179.481 176.870 0.074 0.000 1.079 1065 L CA 1.519 56.411 54.840 0.087 0.000 0.752 1065 L CB -0.680 41.423 42.059 0.073 0.000 0.906 1065 L HN 0.500 nan 8.230 nan 0.000 0.436 1066 Y N 1.008 121.322 120.300 0.024 0.000 2.224 1066 Y HA -0.203 4.347 4.550 -0.000 0.000 0.289 1066 Y C 2.523 178.432 175.900 0.015 0.000 1.146 1066 Y CA 1.475 59.589 58.100 0.023 0.000 1.182 1066 Y CB 0.027 38.502 38.460 0.026 0.000 0.983 1066 Y HN 0.009 nan 8.280 nan 0.000 0.524 1067 R N -0.094 120.514 120.500 0.181 0.000 2.313 1067 R HA -0.017 4.323 4.340 -0.000 0.000 0.199 1067 R C 0.072 176.390 176.300 0.030 0.000 0.958 1067 R CA 0.021 56.184 56.100 0.105 0.000 1.047 1067 R CB 0.014 30.367 30.300 0.090 0.000 0.955 1067 R HN 0.163 nan 8.270 nan 0.000 0.481 1068 Q N 1.701 121.500 119.800 -0.001 0.000 2.324 1068 Q HA 0.023 4.363 4.340 -0.000 0.000 0.257 1068 Q C -1.088 174.858 176.000 -0.091 0.000 1.080 1068 Q CA 0.508 56.282 55.803 -0.049 0.000 0.907 1068 Q CB 0.942 29.640 28.738 -0.067 0.000 1.274 1068 Q HN 0.105 nan 8.270 nan 0.000 0.434 1069 D N 3.301 123.652 120.400 -0.083 0.000 2.308 1069 D HA 0.329 4.969 4.640 -0.000 0.000 0.242 1069 D C -1.732 174.486 176.300 -0.136 0.000 1.059 1069 D CA -1.753 52.188 54.000 -0.100 0.000 0.830 1069 D CB 1.394 42.166 40.800 -0.046 0.000 1.161 1069 D HN 0.170 nan 8.370 nan 0.000 0.494 1070 P HA 0.135 nan 4.420 nan 0.000 0.261 1070 P C 0.530 177.556 177.300 -0.456 0.000 1.268 1070 P CA 0.146 63.105 63.100 -0.236 0.000 0.833 1070 P CB 0.525 32.140 31.700 -0.142 0.000 1.231 1071 E N 0.776 120.596 120.200 -0.634 0.000 2.097 1071 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 1071 E C 2.026 178.570 176.600 -0.093 0.000 1.000 1071 E CA 2.062 58.036 56.400 -0.711 0.000 0.804 1071 E CB -0.745 28.714 29.700 -0.402 0.000 0.740 1071 E HN 0.377 nan 8.360 nan 0.000 0.454 1072 S N -0.052 115.611 115.700 -0.062 0.000 2.522 1072 S HA 0.009 4.479 4.470 -0.000 0.000 0.227 1072 S C 1.870 176.517 174.600 0.078 0.000 0.986 1072 S CA 0.114 58.349 58.200 0.058 0.000 0.929 1072 S CB -0.309 62.808 63.200 -0.138 0.000 0.769 1072 S HN 0.165 nan 8.310 nan 0.000 0.529 1073 L N 1.426 122.652 121.223 0.006 0.000 2.021 1073 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 1073 L C -0.702 176.125 176.870 -0.071 0.000 1.074 1073 L CA 1.583 56.404 54.840 -0.032 0.000 0.760 1073 L CB -1.791 40.276 42.059 0.012 0.000 0.889 1073 L HN 0.309 nan 8.230 nan 0.000 0.433 1074 P HA -0.102 nan 4.420 nan 0.000 0.237 1074 P C 0.652 177.576 177.300 -0.626 0.000 1.178 1074 P CA 1.205 64.043 63.100 -0.438 0.000 0.766 1074 P CB -0.001 31.312 31.700 -0.646 0.000 0.876 1075 F N -1.861 118.036 119.950 -0.087 0.000 2.654 1075 F HA 0.326 4.854 4.527 0.000 0.000 0.303 1075 F C 1.856 177.576 175.800 -0.134 0.000 1.099 1075 F CA -0.219 57.718 58.000 -0.106 0.000 1.270 1075 F CB 0.016 38.953 39.000 -0.104 0.000 1.024 1075 F HN -0.253 nan 8.300 nan 0.000 0.548 1076 R N 0.457 120.930 120.500 -0.045 0.000 2.246 1076 R HA 0.084 4.424 4.340 -0.000 0.000 0.199 1076 R C 0.473 176.798 176.300 0.042 0.000 0.984 1076 R CA 0.488 56.541 56.100 -0.078 0.000 1.015 1076 R CB 0.163 30.343 30.300 -0.201 0.000 0.930 1076 R HN 0.230 nan 8.270 nan 0.000 0.475 1077 Q N 0.311 120.110 119.800 -0.001 0.000 2.421 1077 Q HA 0.444 4.784 4.340 -0.000 0.000 0.280 1077 Q C -3.060 172.927 176.000 -0.022 0.000 1.085 1077 Q CA -3.002 52.803 55.803 0.004 0.000 0.807 1077 Q CB 1.484 30.213 28.738 -0.014 0.000 1.405 1077 Q HN -0.256 nan 8.270 nan 0.000 0.419 1078 P HA 0.041 nan 4.420 nan 0.000 0.267 1078 P C -0.361 176.895 177.300 -0.075 0.000 1.200 1078 P CA -0.227 62.870 63.100 -0.006 0.000 0.772 1078 P CB 0.448 32.167 31.700 0.032 0.000 0.855 1079 V N 2.873 122.702 119.914 -0.143 0.000 2.572 1079 V HA 0.056 4.176 4.120 -0.000 0.000 0.291 1079 V C 0.599 176.528 176.094 -0.275 0.000 1.039 1079 V CA 0.639 62.727 62.300 -0.354 0.000 1.055 1079 V CB 0.484 31.811 31.823 -0.825 0.000 0.969 1079 V HN 0.524 nan 8.190 nan 0.000 0.482 1080 D N 6.560 126.803 120.400 -0.262 0.000 2.462 1080 D HA 0.370 5.010 4.640 -0.000 0.000 0.249 1080 D C -1.793 174.369 176.300 -0.229 0.000 1.117 1080 D CA -2.144 51.758 54.000 -0.164 0.000 0.900 1080 D CB 2.026 42.776 40.800 -0.083 0.000 1.039 1080 D HN 0.185 nan 8.370 nan 0.000 0.516 1081 P HA -0.191 nan 4.420 nan 0.000 0.218 1081 P C 1.405 178.625 177.300 -0.133 0.000 1.148 1081 P CA 0.945 63.868 63.100 -0.295 0.000 0.822 1081 P CB 0.271 31.735 31.700 -0.393 0.000 0.784 1082 Q N -0.441 119.318 119.800 -0.069 0.000 2.002 1082 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 1082 Q C 2.093 178.068 176.000 -0.041 0.000 0.988 1082 Q CA 1.594 57.381 55.803 -0.027 0.000 0.843 1082 Q CB -1.620 27.120 28.738 0.004 0.000 0.908 1082 Q HN 0.110 nan 8.270 nan 0.000 0.420 1083 L N 0.221 121.412 121.223 -0.053 0.000 2.027 1083 L HA 0.151 4.491 4.340 -0.000 0.000 0.206 1083 L C 2.597 179.429 176.870 -0.064 0.000 1.074 1083 L CA 1.823 56.632 54.840 -0.052 0.000 0.745 1083 L CB -0.925 41.101 42.059 -0.054 0.000 0.898 1083 L HN 0.448 nan 8.230 nan 0.000 0.433 1084 L N -0.678 120.487 121.223 -0.097 0.000 2.465 1084 L HA 0.072 4.412 4.340 -0.000 0.000 0.224 1084 L C 1.221 178.048 176.870 -0.072 0.000 1.145 1084 L CA 0.597 55.377 54.840 -0.101 0.000 0.834 1084 L CB -0.789 41.175 42.059 -0.159 0.000 0.944 1084 L HN 0.542 nan 8.230 nan 0.000 0.451 1085 G N 1.955 110.718 108.800 -0.061 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 0.273 175.161 174.900 -0.021 0.000 1.067 1085 G CA 0.439 45.519 45.100 -0.033 0.000 0.902 1085 G HN 0.567 nan 8.290 nan 0.000 0.500 1086 I N -3.546 116.999 120.570 -0.042 0.000 2.862 1086 I HA 0.389 4.559 4.170 -0.000 0.000 0.285 1086 I C -1.529 174.582 176.117 -0.011 0.000 1.339 1086 I CA -2.659 58.646 61.300 0.008 0.000 1.002 1086 I CB 1.410 39.430 38.000 0.034 0.000 1.618 1086 I HN -0.122 nan 8.210 nan 0.000 0.593 1087 P HA -0.189 nan 4.420 nan 0.000 0.217 1087 P C 1.012 178.336 177.300 0.040 0.000 1.148 1087 P CA 1.463 64.573 63.100 0.016 0.000 0.828 1087 P CB 0.033 31.754 31.700 0.034 0.000 0.783 1088 D N -2.095 118.354 120.400 0.082 0.000 2.349 1088 D HA -0.166 4.474 4.640 -0.000 0.000 0.224 1088 D C 1.710 178.071 176.300 0.102 0.000 1.029 1088 D CA 0.065 54.133 54.000 0.113 0.000 0.879 1088 D CB -1.187 39.701 40.800 0.148 0.000 0.906 1088 D HN 0.179 nan 8.370 nan 0.000 0.528 1089 Y N 0.893 121.085 120.300 -0.181 0.000 2.114 1089 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 1089 Y C 1.414 177.157 175.900 -0.262 0.000 1.165 1089 Y CA 1.711 59.521 58.100 -0.483 0.000 1.148 1089 Y CB -0.365 37.587 38.460 -0.848 0.000 0.972 1089 Y HN -0.132 nan 8.280 nan 0.000 0.504 1090 F N 0.307 120.232 119.950 -0.041 0.000 2.661 1090 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 1090 F C 1.904 177.659 175.800 -0.075 0.000 1.137 1090 F CA 0.715 58.664 58.000 -0.084 0.000 1.454 1090 F CB -0.664 38.347 39.000 0.017 0.000 1.103 1090 F HN 0.103 nan 8.300 nan 0.000 0.577 1091 D N -0.011 120.459 120.400 0.117 0.000 2.178 1091 D HA -0.106 4.534 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 1.090 55.137 54.000 0.079 0.000 0.841 1091 D CB 0.100 40.948 40.800 0.079 0.000 0.953 1091 D HN 0.145 nan 8.370 nan 0.000 0.478 1092 I N 0.153 120.728 120.570 0.008 0.000 2.556 1092 I HA -0.006 4.164 4.170 -0.000 0.000 0.251 1092 I C 0.802 176.882 176.117 -0.062 0.000 1.105 1092 I CA 0.497 61.805 61.300 0.012 0.000 1.436 1092 I CB -0.446 37.632 38.000 0.130 0.000 1.139 1092 I HN -0.242 nan 8.210 nan 0.000 0.438 1093 V N 3.711 123.481 119.914 -0.240 0.000 2.304 1093 V HA 0.206 4.326 4.120 -0.000 0.000 0.269 1093 V C 1.223 177.284 176.094 -0.055 0.000 1.036 1093 V CA -0.392 61.758 62.300 -0.249 0.000 0.840 1093 V CB 1.244 32.645 31.823 -0.703 0.000 1.036 1093 V HN 0.178 nan 8.190 nan 0.000 0.466 1094 K N 1.848 122.245 120.400 -0.006 0.000 2.243 1094 K HA 0.145 4.465 4.320 -0.000 0.000 0.201 1094 K C 0.648 177.253 176.600 0.010 0.000 1.051 1094 K CA 0.471 56.765 56.287 0.012 0.000 0.970 1094 K CB 0.387 32.895 32.500 0.012 0.000 0.755 1094 K HN 0.539 nan 8.250 nan 0.000 0.465 1095 S N 2.414 118.130 115.700 0.028 0.000 2.252 1095 S HA 0.318 4.788 4.470 -0.000 0.000 0.187 1095 S C -2.692 171.948 174.600 0.067 0.000 1.587 1095 S CA -1.234 56.986 58.200 0.033 0.000 1.215 1095 S CB 1.626 64.846 63.200 0.033 0.000 1.085 1095 S HN -0.048 nan 8.310 nan 0.000 0.466 1096 P HA 0.282 nan 4.420 nan 0.000 0.265 1096 P C -0.435 176.930 177.300 0.109 0.000 1.187 1096 P CA -0.115 63.102 63.100 0.195 0.000 0.766 1096 P CB 0.362 32.251 31.700 0.315 0.000 0.820 1097 M N 2.777 122.433 119.600 0.095 0.000 2.569 1097 M HA 0.487 4.967 4.480 -0.000 0.000 0.279 1097 M C -1.862 174.459 176.300 0.034 0.000 1.253 1097 M CA -0.522 54.800 55.300 0.035 0.000 0.867 1097 M CB 2.153 34.740 32.600 -0.022 0.000 1.727 1097 M HN 0.505 nan 8.290 nan 0.000 0.467 1098 D N 2.045 122.453 120.400 0.013 0.000 2.692 1098 D HA 0.223 4.863 4.640 -0.000 0.000 0.290 1098 D C -0.277 176.034 176.300 0.019 0.000 1.281 1098 D CA -0.541 53.478 54.000 0.032 0.000 0.804 1098 D CB 0.598 41.430 40.800 0.053 0.000 1.331 1098 D HN 0.654 nan 8.370 nan 0.000 0.432 1099 L N 0.519 121.775 121.223 0.054 0.000 2.083 1099 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 1099 L C 2.741 179.706 176.870 0.159 0.000 1.083 1099 L CA 2.130 57.031 54.840 0.102 0.000 0.752 1099 L CB -0.587 41.569 42.059 0.163 0.000 0.899 1099 L HN 0.568 nan 8.230 nan 0.000 0.433 1100 S N -1.598 114.195 115.700 0.156 0.000 2.368 1100 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 1100 S C 1.961 176.602 174.600 0.068 0.000 1.029 1100 S CA 1.492 59.769 58.200 0.128 0.000 0.988 1100 S CB -0.707 62.560 63.200 0.112 0.000 0.838 1100 S HN 0.321 nan 8.310 nan 0.000 0.462 1101 T N 2.935 117.520 114.554 0.052 0.000 2.720 1101 T HA 0.064 4.414 4.350 -0.000 0.000 0.268 1101 T C 1.730 176.451 174.700 0.035 0.000 1.037 1101 T CA 1.669 63.785 62.100 0.027 0.000 1.144 1101 T CB -0.533 68.347 68.868 0.021 0.000 0.864 1101 T HN 0.417 nan 8.240 nan 0.000 0.444 1102 I N 0.838 121.453 120.570 0.074 0.000 2.286 1102 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 1102 I C 2.533 178.761 176.117 0.185 0.000 1.115 1102 I CA 1.190 62.590 61.300 0.168 0.000 1.392 1102 I CB -0.306 37.778 38.000 0.141 0.000 1.065 1102 I HN 0.171 nan 8.210 nan 0.000 0.418 1103 K N 1.530 122.001 120.400 0.119 0.000 2.009 1103 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 1103 K C 2.191 178.802 176.600 0.019 0.000 1.049 1103 K CA 1.597 57.926 56.287 0.070 0.000 0.929 1103 K CB -0.241 32.274 32.500 0.026 0.000 0.714 1103 K HN -0.081 nan 8.250 nan 0.000 0.440 1104 R N 0.782 121.281 120.500 -0.001 0.000 2.094 1104 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 1104 R C 2.051 178.300 176.300 -0.085 0.000 1.137 1104 R CA 2.239 58.316 56.100 -0.038 0.000 0.943 1104 R CB -0.176 30.103 30.300 -0.036 0.000 0.850 1104 R HN 0.249 nan 8.270 nan 0.000 0.433 1105 K N -0.435 119.884 120.400 -0.135 0.000 2.097 1105 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 1105 K C 1.890 178.290 176.600 -0.334 0.000 1.049 1105 K CA 1.183 57.265 56.287 -0.341 0.000 0.933 1105 K CB -0.246 31.877 32.500 -0.628 0.000 0.717 1105 K HN 0.077 nan 8.250 nan 0.000 0.442 1106 L N 1.810 122.979 121.223 -0.090 0.000 2.056 1106 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 1106 L C 1.430 178.285 176.870 -0.025 0.000 1.078 1106 L CA 1.884 56.753 54.840 0.048 0.000 0.749 1106 L CB -0.416 41.716 42.059 0.122 0.000 0.901 1106 L HN 0.120 nan 8.230 nan 0.000 0.433 1107 D N -1.184 119.192 120.400 -0.040 0.000 2.117 1107 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 1107 D C 1.910 178.178 176.300 -0.054 0.000 0.982 1107 D CA 1.797 55.771 54.000 -0.044 0.000 0.828 1107 D CB -0.220 40.555 40.800 -0.042 0.000 0.967 1107 D HN 0.476 nan 8.370 nan 0.000 0.464 1108 T N -2.759 111.749 114.554 -0.076 0.000 3.148 1108 T HA 0.303 4.653 4.350 -0.000 0.000 0.253 1108 T C 1.516 176.168 174.700 -0.080 0.000 1.134 1108 T CA 0.530 62.584 62.100 -0.076 0.000 1.051 1108 T CB 0.073 68.889 68.868 -0.086 0.000 0.959 1108 T HN 0.207 nan 8.240 nan 0.000 0.525 1109 G N 1.507 110.258 108.800 -0.081 0.000 2.198 1109 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 1109 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 1109 G C 0.399 175.242 174.900 -0.095 0.000 1.025 1109 G CA 0.456 45.519 45.100 -0.062 0.000 0.769 1109 G HN 0.610 nan 8.290 nan 0.000 0.507 1110 Q N -1.325 118.355 119.800 -0.199 0.000 2.451 1110 Q HA 0.163 4.503 4.340 -0.000 0.000 0.206 1110 Q C -0.118 175.713 176.000 -0.283 0.000 0.947 1110 Q CA 0.284 55.932 55.803 -0.257 0.000 0.937 1110 Q CB 0.105 28.637 28.738 -0.343 0.000 1.025 1110 Q HN 0.607 nan 8.270 nan 0.000 0.511 1111 Y N 0.522 120.772 120.300 -0.083 0.000 2.353 1111 Y HA 0.162 4.712 4.550 -0.000 0.000 0.340 1111 Y C 0.712 176.535 175.900 -0.129 0.000 0.972 1111 Y CA -0.877 57.141 58.100 -0.136 0.000 1.157 1111 Y CB 1.349 39.721 38.460 -0.146 0.000 1.157 1111 Y HN 0.042 nan 8.280 nan 0.000 0.495 1112 Q N 1.610 121.423 119.800 0.022 0.000 2.269 1112 Q HA 0.091 4.431 4.340 -0.000 0.000 0.201 1112 Q C -0.393 175.621 176.000 0.024 0.000 0.946 1112 Q CA 0.783 56.611 55.803 0.041 0.000 0.877 1112 Q CB 0.702 29.478 28.738 0.064 0.000 0.963 1112 Q HN 0.717 nan 8.270 nan 0.000 0.472 1113 E N -0.151 119.936 120.200 -0.189 0.000 2.356 1113 E HA 0.204 4.554 4.350 -0.000 0.000 0.275 1113 E C -2.292 173.957 176.600 -0.584 0.000 0.904 1113 E CA -2.099 54.084 56.400 -0.361 0.000 0.757 1113 E CB 2.247 31.892 29.700 -0.091 0.000 1.232 1113 E HN -0.269 nan 8.360 nan 0.000 0.442 1114 P HA -0.215 nan 4.420 nan 0.000 0.215 1114 P C 1.300 178.489 177.300 -0.185 0.000 1.157 1114 P CA 1.510 64.397 63.100 -0.354 0.000 0.874 1114 P CB -0.154 31.376 31.700 -0.284 0.000 0.790 1115 W N 0.383 121.653 121.300 -0.050 0.000 2.364 1115 W HA -0.163 4.497 4.660 -0.000 0.000 0.281 1115 W C 1.352 177.868 176.519 -0.005 0.000 1.219 1115 W CA 0.850 58.201 57.345 0.010 0.000 1.220 1115 W CB -1.641 27.834 29.460 0.026 0.000 1.127 1115 W HN 0.122 nan 8.180 nan 0.000 0.556 1116 Q N 0.176 119.397 119.800 -0.965 0.000 2.124 1116 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 1116 Q C 2.217 177.901 176.000 -0.528 0.000 0.977 1116 Q CA 2.215 57.512 55.803 -0.842 0.000 0.850 1116 Q CB -0.699 27.528 28.738 -0.852 0.000 0.901 1116 Q HN 0.459 nan 8.270 nan 0.000 0.429 1117 Y N 0.690 120.460 120.300 -0.883 0.000 2.153 1117 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 1117 Y C 2.056 177.737 175.900 -0.365 0.000 1.127 1117 Y CA 1.104 58.599 58.100 -1.008 0.000 1.131 1117 Y CB -0.406 37.510 38.460 -0.907 0.000 0.995 1117 Y HN -0.188 nan 8.280 nan 0.000 0.505 1118 V N 1.122 120.925 119.914 -0.184 0.000 2.317 1118 V HA -0.370 3.750 4.120 -0.000 0.000 0.251 1118 V C 2.044 178.170 176.094 0.053 0.000 1.065 1118 V CA 2.343 64.658 62.300 0.025 0.000 1.049 1118 V CB -0.803 31.225 31.823 0.343 0.000 0.651 1118 V HN 0.409 nan 8.190 nan 0.000 0.450 1119 D N -0.297 120.154 120.400 0.086 0.000 2.117 1119 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 1119 D C 1.984 178.282 176.300 -0.003 0.000 0.987 1119 D CA 1.309 55.395 54.000 0.142 0.000 0.829 1119 D CB -0.351 40.585 40.800 0.228 0.000 0.961 1119 D HN 0.416 nan 8.370 nan 0.000 0.460 1120 D N -0.100 120.215 120.400 -0.142 0.000 2.117 1120 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 1120 D C 2.196 178.251 176.300 -0.409 0.000 0.982 1120 D CA 0.249 54.141 54.000 -0.179 0.000 0.828 1120 D CB -0.075 40.678 40.800 -0.078 0.000 0.967 1120 D HN 0.138 nan 8.370 nan 0.000 0.464 1121 I N -0.190 119.957 120.570 -0.705 0.000 2.118 1121 I HA -0.256 3.914 4.170 -0.000 0.000 0.241 1121 I C 2.294 177.631 176.117 -1.299 0.000 1.070 1121 I CA 1.111 61.675 61.300 -1.228 0.000 1.327 1121 I CB -1.271 35.676 38.000 -1.754 0.000 1.034 1121 I HN 0.192 nan 8.210 nan 0.000 0.405 1122 W N 0.488 121.415 121.300 -0.623 0.000 2.374 1122 W HA -0.188 4.472 4.660 -0.000 0.000 0.288 1122 W C 2.456 178.861 176.519 -0.191 0.000 1.218 1122 W CA 0.338 57.516 57.345 -0.278 0.000 1.245 1122 W CB -0.590 28.855 29.460 -0.025 0.000 1.126 1122 W HN 0.101 nan 8.180 nan 0.000 0.545 1123 L N 0.503 121.718 121.223 -0.014 0.000 2.046 1123 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 1123 L C 2.351 179.176 176.870 -0.076 0.000 1.077 1123 L CA 2.042 56.884 54.840 0.003 0.000 0.747 1123 L CB -1.001 41.057 42.059 -0.002 0.000 0.896 1123 L HN 0.123 nan 8.230 nan 0.000 0.432 1124 M N -1.747 117.696 119.600 -0.262 0.000 2.086 1124 M HA -0.245 4.235 4.480 -0.000 0.000 0.261 1124 M C 2.100 178.276 176.300 -0.206 0.000 1.067 1124 M CA 1.935 57.085 55.300 -0.250 0.000 1.116 1124 M CB -0.209 32.122 32.600 -0.448 0.000 1.348 1124 M HN 0.242 nan 8.290 nan 0.000 0.407 1125 F N 1.238 120.914 119.950 -0.458 0.000 2.075 1125 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 1125 F C 2.376 177.803 175.800 -0.622 0.000 1.113 1125 F CA 1.251 58.757 58.000 -0.824 0.000 1.218 1125 F CB -1.787 36.561 39.000 -1.086 0.000 0.984 1125 F HN 0.297 nan 8.300 nan 0.000 0.472 1126 N N 0.564 119.312 118.700 0.081 0.000 2.223 1126 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 1126 N C 1.513 177.152 175.510 0.216 0.000 1.016 1126 N CA 1.013 54.248 53.050 0.307 0.000 0.863 1126 N CB -0.611 38.080 38.487 0.341 0.000 0.983 1126 N HN 0.269 nan 8.380 nan 0.000 0.429 1127 N N 1.277 120.055 118.700 0.129 0.000 2.069 1127 N HA -0.089 4.651 4.740 -0.000 0.000 0.191 1127 N C 1.706 177.338 175.510 0.203 0.000 1.031 1127 N CA 1.315 54.451 53.050 0.144 0.000 0.852 1127 N CB -0.510 38.054 38.487 0.128 0.000 1.018 1127 N HN 0.239 nan 8.380 nan 0.000 0.423 1128 A N 0.706 123.616 122.820 0.150 0.000 1.873 1128 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 1128 A C 1.956 179.655 177.584 0.192 0.000 1.186 1128 A CA 1.042 53.184 52.037 0.176 0.000 0.616 1128 A CB -0.951 18.157 19.000 0.180 0.000 0.823 1128 A HN 0.344 nan 8.150 nan 0.000 0.442 1129 W N -0.466 120.866 121.300 0.053 0.000 2.342 1129 W HA -0.121 4.539 4.660 -0.000 0.000 0.297 1129 W C 2.031 178.669 176.519 0.198 0.000 1.213 1129 W CA 1.222 58.529 57.345 -0.064 0.000 1.251 1129 W CB -1.195 28.181 29.460 -0.141 0.000 1.136 1129 W HN 0.422 nan 8.180 nan 0.000 0.526 1130 L N -0.485 120.980 121.223 0.402 0.000 2.005 1130 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 1130 L C 2.396 179.429 176.870 0.272 0.000 1.072 1130 L CA 1.953 56.972 54.840 0.299 0.000 0.744 1130 L CB -1.544 40.654 42.059 0.231 0.000 0.895 1130 L HN -0.011 nan 8.230 nan 0.000 0.433 1131 Y N 0.206 120.609 120.300 0.172 0.000 2.337 1131 Y HA 0.084 4.634 4.550 -0.000 0.000 0.293 1131 Y C 0.845 176.847 175.900 0.171 0.000 1.123 1131 Y CA 0.374 58.559 58.100 0.141 0.000 1.201 1131 Y CB 0.069 38.620 38.460 0.152 0.000 1.011 1131 Y HN 0.257 nan 8.280 nan 0.000 0.545 1132 N N 1.352 120.188 118.700 0.226 0.000 2.473 1132 N HA 0.265 5.005 4.740 -0.000 0.000 0.291 1132 N C -0.129 175.498 175.510 0.195 0.000 1.083 1132 N CA -0.010 53.142 53.050 0.171 0.000 0.951 1132 N CB 0.933 39.601 38.487 0.301 0.000 1.164 1132 N HN 0.239 nan 8.380 nan 0.000 0.480 1133 R N 0.821 121.336 120.500 0.026 0.000 2.640 1133 R HA 0.172 4.512 4.340 -0.000 0.000 0.270 1133 R C 1.369 177.556 176.300 -0.188 0.000 1.024 1133 R CA 0.618 56.683 56.100 -0.059 0.000 1.085 1133 R CB -1.068 29.180 30.300 -0.087 0.000 0.963 1133 R HN 0.810 nan 8.270 nan 0.000 0.426 1134 K N 0.717 120.828 120.400 -0.482 0.000 2.442 1134 K HA -0.104 4.216 4.320 -0.000 0.000 0.199 1134 K C 1.864 178.108 176.600 -0.593 0.000 1.044 1134 K CA 2.085 57.681 56.287 -1.151 0.000 0.941 1134 K CB -0.612 31.401 32.500 -0.812 0.000 0.759 1134 K HN 1.058 nan 8.250 nan 0.000 0.472 1135 T N -1.640 112.749 114.554 -0.275 0.000 3.069 1135 T HA 0.156 4.506 4.350 -0.000 0.000 0.252 1135 T C 0.972 175.632 174.700 -0.068 0.000 1.053 1135 T CA 0.306 62.325 62.100 -0.136 0.000 0.964 1135 T CB -0.379 68.428 68.868 -0.101 0.000 1.005 1135 T HN 0.460 nan 8.240 nan 0.000 0.532 1136 S N 0.657 116.333 115.700 -0.040 0.000 2.601 1136 S HA 0.393 4.863 4.470 -0.000 0.000 0.271 1136 S C 1.277 175.873 174.600 -0.007 0.000 1.305 1136 S CA -0.959 57.236 58.200 -0.009 0.000 1.022 1136 S CB 1.921 65.136 63.200 0.025 0.000 0.940 1136 S HN 0.367 nan 8.310 nan 0.000 0.525 1137 R N 0.835 121.267 120.500 -0.112 0.000 2.094 1137 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 1137 R C 1.848 177.910 176.300 -0.396 0.000 1.137 1137 R CA 2.103 58.015 56.100 -0.313 0.000 0.943 1137 R CB -1.016 29.024 30.300 -0.433 0.000 0.850 1137 R HN 0.670 nan 8.270 nan 0.000 0.433 1138 V N 0.372 120.148 119.914 -0.230 0.000 2.332 1138 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 1138 V C 2.074 178.278 176.094 0.182 0.000 1.055 1138 V CA 2.123 64.379 62.300 -0.074 0.000 1.038 1138 V CB -0.839 30.946 31.823 -0.064 0.000 0.651 1138 V HN 0.432 nan 8.190 nan 0.000 0.450 1139 Y N 1.687 122.051 120.300 0.106 0.000 2.114 1139 Y HA -0.329 4.221 4.550 -0.000 0.000 0.282 1139 Y C 2.557 178.622 175.900 0.275 0.000 1.165 1139 Y CA 3.064 61.308 58.100 0.241 0.000 1.148 1139 Y CB -0.348 38.241 38.460 0.214 0.000 0.972 1139 Y HN 0.221 nan 8.280 nan 0.000 0.504 1140 K N -0.696 119.960 120.400 0.426 0.000 2.062 1140 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 1140 K C 1.763 178.591 176.600 0.380 0.000 1.051 1140 K CA 1.568 58.079 56.287 0.373 0.000 0.941 1140 K CB -1.655 31.004 32.500 0.264 0.000 0.719 1140 K HN 0.507 nan 8.250 nan 0.000 0.440 1141 Y N 0.516 120.916 120.300 0.166 0.000 2.114 1141 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 1141 Y C 2.878 178.800 175.900 0.038 0.000 1.165 1141 Y CA 0.434 58.619 58.100 0.141 0.000 1.148 1141 Y CB -1.462 37.141 38.460 0.238 0.000 0.972 1141 Y HN 0.486 nan 8.280 nan 0.000 0.504 1142 C N -0.459 118.969 119.300 0.214 0.000 2.413 1142 C HA -0.204 4.256 4.460 -0.000 0.000 0.276 1142 C C 2.973 177.724 174.990 -0.400 0.000 1.236 1142 C CA 1.824 60.658 59.018 -0.307 0.000 1.735 1142 C CB -1.277 26.193 27.740 -0.449 0.000 2.031 1142 C HN 0.560 nan 8.230 nan 0.000 0.474 1143 S N 0.463 116.202 115.700 0.065 0.000 2.383 1143 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 1143 S C 1.803 176.398 174.600 -0.008 0.000 1.030 1143 S CA 1.956 60.276 58.200 0.199 0.000 1.002 1143 S CB -0.426 62.947 63.200 0.287 0.000 0.829 1143 S HN 0.724 nan 8.310 nan 0.000 0.467 1144 K N 1.917 122.310 120.400 -0.011 0.000 2.026 1144 K HA 0.048 4.368 4.320 -0.000 0.000 0.208 1144 K C 1.862 178.376 176.600 -0.143 0.000 1.048 1144 K CA 1.260 57.523 56.287 -0.041 0.000 0.929 1144 K CB -0.762 31.734 32.500 -0.007 0.000 0.713 1144 K HN 0.298 nan 8.250 nan 0.000 0.439 1145 L N 0.621 121.686 121.223 -0.264 0.000 2.013 1145 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 1145 L C 2.588 179.194 176.870 -0.441 0.000 1.073 1145 L CA 1.827 56.468 54.840 -0.331 0.000 0.753 1145 L CB -0.957 40.842 42.059 -0.435 0.000 0.890 1145 L HN 0.410 nan 8.230 nan 0.000 0.432 1146 S N 0.014 115.167 115.700 -0.912 0.000 2.372 1146 S HA -0.281 4.189 4.470 -0.000 0.000 0.227 1146 S C 1.791 176.316 174.600 -0.125 0.000 1.044 1146 S CA 2.123 59.866 58.200 -0.760 0.000 1.050 1146 S CB -0.202 62.732 63.200 -0.443 0.000 0.901 1146 S HN 0.505 nan 8.310 nan 0.000 0.447 1147 E N -0.102 120.063 120.200 -0.059 0.000 2.106 1147 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 1147 E C 2.225 178.852 176.600 0.044 0.000 0.984 1147 E CA 1.302 57.722 56.400 0.033 0.000 0.806 1147 E CB -0.253 29.462 29.700 0.025 0.000 0.750 1147 E HN 0.421 nan 8.360 nan 0.000 0.458 1148 V N 1.159 121.087 119.914 0.023 0.000 2.261 1148 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 1148 V C 2.019 178.176 176.094 0.104 0.000 1.047 1148 V CA 1.800 64.129 62.300 0.048 0.000 1.015 1148 V CB -0.530 31.313 31.823 0.033 0.000 0.642 1148 V HN 0.221 nan 8.190 nan 0.000 0.446 1149 F N 1.220 121.158 119.950 -0.020 0.000 2.065 1149 F HA -0.223 4.304 4.527 0.000 0.000 0.298 1149 F C 2.466 178.302 175.800 0.060 0.000 1.112 1149 F CA 2.212 60.220 58.000 0.014 0.000 1.212 1149 F CB -0.416 38.582 39.000 -0.003 0.000 0.975 1149 F HN 0.233 nan 8.300 nan 0.000 0.476 1150 E N -0.399 119.877 120.200 0.127 0.000 2.097 1150 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 1150 E C 2.151 178.742 176.600 -0.015 0.000 1.000 1150 E CA 1.788 58.238 56.400 0.082 0.000 0.804 1150 E CB -0.346 29.470 29.700 0.193 0.000 0.740 1150 E HN 0.627 nan 8.360 nan 0.000 0.454 1151 Q N 0.197 119.996 119.800 -0.000 0.000 2.124 1151 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 1151 Q C 2.091 178.060 176.000 -0.052 0.000 0.977 1151 Q CA 0.888 56.683 55.803 -0.013 0.000 0.850 1151 Q CB 0.079 28.820 28.738 0.006 0.000 0.901 1151 Q HN 0.197 nan 8.270 nan 0.000 0.429 1152 E N 0.567 120.711 120.200 -0.093 0.000 2.046 1152 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 1152 E C 1.942 178.432 176.600 -0.182 0.000 0.982 1152 E CA 0.743 57.075 56.400 -0.113 0.000 0.800 1152 E CB -0.108 29.540 29.700 -0.087 0.000 0.756 1152 E HN 0.244 nan 8.360 nan 0.000 0.449 1153 I N 1.859 122.211 120.570 -0.363 0.000 2.500 1153 I HA -0.167 4.003 4.170 -0.000 0.000 0.252 1153 I C 1.299 177.321 176.117 -0.158 0.000 1.142 1153 I CA 1.072 62.147 61.300 -0.375 0.000 1.451 1153 I CB -0.168 37.370 38.000 -0.769 0.000 1.093 1153 I HN -0.126 nan 8.210 nan 0.000 0.430 1154 D N 1.005 121.341 120.400 -0.107 0.000 2.087 1154 D HA -0.146 4.494 4.640 -0.000 0.000 0.192 1154 D C -0.452 175.836 176.300 -0.020 0.000 0.993 1154 D CA 1.917 55.896 54.000 -0.035 0.000 0.828 1154 D CB -1.752 39.041 40.800 -0.012 0.000 0.968 1154 D HN 0.258 nan 8.370 nan 0.000 0.448 1155 P HA -0.069 nan 4.420 nan 0.000 0.218 1155 P C 1.641 178.935 177.300 -0.009 0.000 1.149 1155 P CA 0.613 63.706 63.100 -0.011 0.000 0.817 1155 P CB 0.136 31.828 31.700 -0.014 0.000 0.785 1156 V N -0.823 119.076 119.914 -0.025 0.000 2.358 1156 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 1156 V C 2.385 178.476 176.094 -0.004 0.000 1.047 1156 V CA 1.614 63.901 62.300 -0.022 0.000 1.035 1156 V CB -1.032 30.765 31.823 -0.044 0.000 0.658 1156 V HN 0.077 nan 8.190 nan 0.000 0.452 1157 M N -0.544 119.057 119.600 0.001 0.000 2.159 1157 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 1157 M C 2.226 178.555 176.300 0.048 0.000 1.063 1157 M CA 1.608 56.926 55.300 0.029 0.000 1.110 1157 M CB -1.243 31.383 32.600 0.044 0.000 1.374 1157 M HN 0.444 nan 8.290 nan 0.000 0.411 1158 Q N -0.447 119.375 119.800 0.036 0.000 2.084 1158 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 1158 Q C 2.061 178.091 176.000 0.049 0.000 0.978 1158 Q CA 1.812 57.640 55.803 0.041 0.000 0.844 1158 Q CB -0.259 28.496 28.738 0.027 0.000 0.898 1158 Q HN 0.466 nan 8.270 nan 0.000 0.426 1159 S N 0.378 116.103 115.700 0.042 0.000 2.507 1159 S HA 0.002 4.472 4.470 -0.000 0.000 0.235 1159 S C 0.926 175.574 174.600 0.081 0.000 0.988 1159 S CA 0.533 58.761 58.200 0.048 0.000 0.944 1159 S CB -0.005 63.214 63.200 0.031 0.000 0.762 1159 S HN 0.161 nan 8.310 nan 0.000 0.526 1160 L N 0.000 121.286 121.223 0.106 0.000 2.949 1160 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1160 L CA 0.000 54.963 54.840 0.205 0.000 0.813 1160 L CB 0.000 42.141 42.059 0.137 0.000 0.961 1160 L HN 0.000 nan 8.230 nan 0.000 0.502