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_A 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 0.000 176.298 176.600 -0.503 0.000 0.988 1047 K CA 0.000 56.076 56.287 -0.351 0.000 0.838 1047 K CB 0.000 32.216 32.500 -0.473 0.000 1.064 1048 I N 0.856 121.231 120.570 -0.325 0.000 2.556 1048 I HA 0.544 4.714 4.170 0.000 0.000 0.284 1048 I C -0.631 175.276 176.117 -0.351 0.000 1.114 1048 I CA -0.016 61.160 61.300 -0.207 0.000 1.418 1048 I CB -0.771 37.184 38.000 -0.076 0.000 1.394 1048 I HN 0.503 nan 8.210 nan 0.000 0.552 1049 F N 4.931 124.895 119.950 0.023 0.000 2.388 1049 F HA 0.582 5.109 4.527 0.000 0.000 0.358 1049 F C 0.918 176.721 175.800 0.005 0.000 1.122 1049 F CA -0.822 57.185 58.000 0.013 0.000 1.056 1049 F CB 1.063 40.069 39.000 0.010 0.000 1.155 1049 F HN 0.784 nan 8.300 nan 0.000 0.461 1050 K N 4.258 124.743 120.400 0.141 0.000 2.447 1050 K HA 0.176 4.496 4.320 0.000 0.000 0.281 1050 K C -2.205 174.451 176.600 0.092 0.000 1.031 1050 K CA -1.272 55.067 56.287 0.087 0.000 1.019 1050 K CB -0.617 31.912 32.500 0.049 0.000 0.918 1050 K HN 0.411 nan 8.250 nan 0.000 0.476 1051 P HA -0.218 nan 4.420 nan 0.000 0.216 1051 P C 1.378 178.690 177.300 0.019 0.000 1.150 1051 P CA 1.285 64.408 63.100 0.038 0.000 0.843 1051 P CB 0.399 32.110 31.700 0.018 0.000 0.787 1052 E N -0.659 119.552 120.200 0.018 0.000 2.158 1052 E HA -0.133 4.217 4.350 0.000 0.000 0.191 1052 E C 2.344 178.949 176.600 0.008 0.000 0.982 1052 E CA 1.357 57.760 56.400 0.005 0.000 0.823 1052 E CB -0.934 28.768 29.700 0.003 0.000 0.766 1052 E HN 0.434 nan 8.360 nan 0.000 0.468 1053 E N 0.370 120.589 120.200 0.032 0.000 2.110 1053 E HA -0.087 4.263 4.350 0.000 0.000 0.193 1053 E C 1.950 178.568 176.600 0.029 0.000 0.988 1053 E CA 1.418 57.845 56.400 0.045 0.000 0.804 1053 E CB -0.754 28.998 29.700 0.087 0.000 0.745 1053 E HN 0.316 nan 8.360 nan 0.000 0.458 1054 L N 0.365 121.601 121.223 0.021 0.000 1.988 1054 L HA 0.037 4.377 4.340 0.000 0.000 0.207 1054 L C 2.631 179.439 176.870 -0.104 0.000 1.071 1054 L CA 2.290 57.093 54.840 -0.063 0.000 0.744 1054 L CB -0.700 41.316 42.059 -0.073 0.000 0.893 1054 L HN 0.389 nan 8.230 nan 0.000 0.433 1055 R N -1.301 119.157 120.500 -0.071 0.000 2.113 1055 R HA -0.258 4.082 4.340 0.000 0.000 0.244 1055 R C 2.415 178.665 176.300 -0.084 0.000 1.142 1055 R CA 2.164 58.215 56.100 -0.081 0.000 0.953 1055 R CB -0.376 29.897 30.300 -0.046 0.000 0.860 1055 R HN 0.360 nan 8.270 nan 0.000 0.438 1056 Q N -0.827 118.940 119.800 -0.054 0.000 2.124 1056 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 1056 Q C 2.034 178.002 176.000 -0.054 0.000 0.977 1056 Q CA 1.460 57.237 55.803 -0.043 0.000 0.850 1056 Q CB -0.179 28.546 28.738 -0.022 0.000 0.901 1056 Q HN 0.668 nan 8.270 nan 0.000 0.429 1057 A N -0.380 122.401 122.820 -0.066 0.000 1.898 1057 A HA 0.094 4.414 4.320 0.000 0.000 0.214 1057 A C 2.070 179.587 177.584 -0.112 0.000 1.183 1057 A CA 1.242 53.237 52.037 -0.070 0.000 0.622 1057 A CB -0.304 18.662 19.000 -0.056 0.000 0.824 1057 A HN 0.526 nan 8.150 nan 0.000 0.444 1058 L N -1.748 119.356 121.223 -0.197 0.000 2.249 1058 L HA -0.011 4.329 4.340 0.000 0.000 0.207 1058 L C 2.598 179.320 176.870 -0.246 0.000 1.090 1058 L CA 0.901 55.543 54.840 -0.331 0.000 0.802 1058 L CB -0.379 41.259 42.059 -0.702 0.000 0.947 1058 L HN 0.398 nan 8.230 nan 0.000 0.453 1059 M N 1.086 120.586 119.600 -0.167 0.000 2.108 1059 M HA -0.095 4.385 4.480 0.000 0.000 0.261 1059 M C -0.750 175.535 176.300 -0.026 0.000 1.066 1059 M CA 2.176 57.423 55.300 -0.087 0.000 1.107 1059 M CB -1.150 31.409 32.600 -0.069 0.000 1.356 1059 M HN -0.076 nan 8.290 nan 0.000 0.406 1060 P HA -0.131 nan 4.420 nan 0.000 0.216 1060 P C 1.496 178.821 177.300 0.041 0.000 1.150 1060 P CA 2.299 65.401 63.100 0.004 0.000 0.837 1060 P CB -0.696 31.000 31.700 -0.007 0.000 0.786 1061 T N -2.753 111.835 114.554 0.057 0.000 2.867 1061 T HA -0.112 4.238 4.350 0.000 0.000 0.268 1061 T C 1.722 176.562 174.700 0.233 0.000 1.057 1061 T CA 0.783 62.963 62.100 0.133 0.000 1.136 1061 T CB -1.130 67.828 68.868 0.151 0.000 0.874 1061 T HN -0.061 nan 8.240 nan 0.000 0.466 1062 L N 1.142 122.501 121.223 0.226 0.000 2.156 1062 L HA 0.206 4.546 4.340 0.000 0.000 0.208 1062 L C 2.428 179.403 176.870 0.176 0.000 1.095 1062 L CA 1.570 56.552 54.840 0.237 0.000 0.770 1062 L CB -0.648 41.545 42.059 0.223 0.000 0.914 1062 L HN 0.292 nan 8.230 nan 0.000 0.439 1063 E N -0.353 119.915 120.200 0.113 0.000 2.072 1063 E HA -0.188 4.162 4.350 0.000 0.000 0.191 1063 E C 2.210 178.888 176.600 0.130 0.000 0.985 1063 E CA 1.055 57.515 56.400 0.099 0.000 0.801 1063 E CB -0.287 29.436 29.700 0.039 0.000 0.750 1063 E HN 0.636 nan 8.360 nan 0.000 0.452 1064 A N 1.278 124.163 122.820 0.109 0.000 1.908 1064 A HA -0.187 4.133 4.320 0.000 0.000 0.218 1064 A C 2.180 179.825 177.584 0.102 0.000 1.181 1064 A CA 1.159 53.252 52.037 0.093 0.000 0.627 1064 A CB -0.625 18.424 19.000 0.080 0.000 0.818 1064 A HN 0.139 nan 8.150 nan 0.000 0.445 1065 L N -2.729 118.573 121.223 0.131 0.000 2.056 1065 L HA -0.161 4.179 4.340 0.000 0.000 0.207 1065 L C 2.582 179.497 176.870 0.075 0.000 1.078 1065 L CA 1.596 56.488 54.840 0.087 0.000 0.749 1065 L CB -0.659 41.442 42.059 0.071 0.000 0.901 1065 L HN 0.520 nan 8.230 nan 0.000 0.433 1066 Y N 0.907 121.222 120.300 0.026 0.000 2.293 1066 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 1066 Y C 2.508 178.418 175.900 0.017 0.000 1.137 1066 Y CA 1.387 59.502 58.100 0.025 0.000 1.202 1066 Y CB 0.046 38.522 38.460 0.027 0.000 0.990 1066 Y HN 0.004 nan 8.280 nan 0.000 0.537 1067 R N -0.179 120.425 120.500 0.174 0.000 2.313 1067 R HA -0.001 4.339 4.340 0.000 0.000 0.199 1067 R C 0.086 176.402 176.300 0.028 0.000 0.958 1067 R CA -0.014 56.147 56.100 0.102 0.000 1.047 1067 R CB 0.057 30.412 30.300 0.090 0.000 0.955 1067 R HN 0.146 nan 8.270 nan 0.000 0.481 1068 Q N 1.748 121.547 119.800 -0.003 0.000 2.300 1068 Q HA 0.011 4.351 4.340 0.000 0.000 0.262 1068 Q C -1.056 174.890 176.000 -0.089 0.000 1.109 1068 Q CA 0.576 56.349 55.803 -0.049 0.000 0.905 1068 Q CB 0.902 29.600 28.738 -0.066 0.000 1.280 1068 Q HN 0.102 nan 8.270 nan 0.000 0.426 1069 D N 3.357 123.708 120.400 -0.083 0.000 2.278 1069 D HA 0.335 4.975 4.640 0.000 0.000 0.245 1069 D C -1.793 174.424 176.300 -0.139 0.000 1.052 1069 D CA -1.785 52.155 54.000 -0.100 0.000 0.834 1069 D CB 1.410 42.181 40.800 -0.048 0.000 1.194 1069 D HN 0.165 nan 8.370 nan 0.000 0.481 1070 P HA 0.144 nan 4.420 nan 0.000 0.261 1070 P C 0.492 177.525 177.300 -0.446 0.000 1.268 1070 P CA 0.128 63.086 63.100 -0.238 0.000 0.833 1070 P CB 0.536 32.145 31.700 -0.152 0.000 1.231 1071 E N 0.738 120.570 120.200 -0.614 0.000 2.130 1071 E HA -0.179 4.171 4.350 0.000 0.000 0.196 1071 E C 2.005 178.561 176.600 -0.072 0.000 0.998 1071 E CA 2.017 58.011 56.400 -0.678 0.000 0.806 1071 E CB -0.754 28.710 29.700 -0.393 0.000 0.738 1071 E HN 0.361 nan 8.360 nan 0.000 0.459 1072 S N -0.045 115.625 115.700 -0.050 0.000 2.522 1072 S HA 0.012 4.482 4.470 0.000 0.000 0.227 1072 S C 1.855 176.507 174.600 0.087 0.000 0.986 1072 S CA 0.108 58.350 58.200 0.069 0.000 0.929 1072 S CB -0.302 62.821 63.200 -0.129 0.000 0.769 1072 S HN 0.163 nan 8.310 nan 0.000 0.529 1073 L N 1.360 122.593 121.223 0.016 0.000 2.021 1073 L HA -0.059 4.281 4.340 0.000 0.000 0.215 1073 L C -0.716 176.113 176.870 -0.069 0.000 1.074 1073 L CA 1.482 56.305 54.840 -0.028 0.000 0.760 1073 L CB -1.709 40.357 42.059 0.013 0.000 0.889 1073 L HN 0.308 nan 8.230 nan 0.000 0.433 1074 P HA -0.090 nan 4.420 nan 0.000 0.237 1074 P C 0.634 177.554 177.300 -0.634 0.000 1.178 1074 P CA 1.151 63.990 63.100 -0.435 0.000 0.766 1074 P CB 0.022 31.333 31.700 -0.647 0.000 0.876 1075 F N -1.794 118.107 119.950 -0.081 0.000 2.654 1075 F HA 0.326 4.853 4.527 0.000 0.000 0.303 1075 F C 1.847 177.572 175.800 -0.124 0.000 1.099 1075 F CA -0.194 57.747 58.000 -0.099 0.000 1.270 1075 F CB 0.021 38.963 39.000 -0.096 0.000 1.024 1075 F HN -0.250 nan 8.300 nan 0.000 0.548 1076 R N 0.433 120.911 120.500 -0.036 0.000 2.246 1076 R HA 0.090 4.431 4.340 0.000 0.000 0.199 1076 R C 0.453 176.783 176.300 0.050 0.000 0.984 1076 R CA 0.456 56.518 56.100 -0.064 0.000 1.015 1076 R CB 0.194 30.378 30.300 -0.193 0.000 0.930 1076 R HN 0.223 nan 8.270 nan 0.000 0.475 1077 Q N 0.299 120.102 119.800 0.005 0.000 2.421 1077 Q HA 0.441 4.781 4.340 0.000 0.000 0.280 1077 Q C -3.066 172.923 176.000 -0.018 0.000 1.085 1077 Q CA -2.983 52.825 55.803 0.007 0.000 0.807 1077 Q CB 1.556 30.287 28.738 -0.011 0.000 1.405 1077 Q HN -0.256 nan 8.270 nan 0.000 0.419 1078 P HA 0.037 nan 4.420 nan 0.000 0.267 1078 P C -0.354 176.905 177.300 -0.070 0.000 1.200 1078 P CA -0.215 62.886 63.100 0.001 0.000 0.772 1078 P CB 0.458 32.180 31.700 0.038 0.000 0.855 1079 V N 2.890 122.723 119.914 -0.136 0.000 2.572 1079 V HA 0.049 4.169 4.120 0.000 0.000 0.291 1079 V C 0.622 176.556 176.094 -0.267 0.000 1.039 1079 V CA 0.666 62.757 62.300 -0.348 0.000 1.055 1079 V CB 0.458 31.784 31.823 -0.828 0.000 0.969 1079 V HN 0.527 nan 8.190 nan 0.000 0.482 1080 D N 6.431 126.675 120.400 -0.260 0.000 2.462 1080 D HA 0.369 5.009 4.640 0.000 0.000 0.249 1080 D C -1.811 174.353 176.300 -0.228 0.000 1.117 1080 D CA -2.138 51.765 54.000 -0.162 0.000 0.900 1080 D CB 2.023 42.773 40.800 -0.083 0.000 1.039 1080 D HN 0.185 nan 8.370 nan 0.000 0.516 1081 P HA -0.163 nan 4.420 nan 0.000 0.218 1081 P C 1.366 178.588 177.300 -0.130 0.000 1.148 1081 P CA 0.962 63.888 63.100 -0.291 0.000 0.822 1081 P CB 0.297 31.767 31.700 -0.382 0.000 0.784 1082 Q N -0.037 119.724 119.800 -0.066 0.000 1.975 1082 Q HA -0.184 4.157 4.340 0.000 0.000 0.205 1082 Q C 2.057 178.033 176.000 -0.041 0.000 0.990 1082 Q CA 1.651 57.438 55.803 -0.026 0.000 0.845 1082 Q CB -0.925 27.817 28.738 0.005 0.000 0.913 1082 Q HN 0.187 nan 8.270 nan 0.000 0.420 1083 L N 0.353 121.545 121.223 -0.051 0.000 2.017 1083 L HA -0.183 4.157 4.340 0.000 0.000 0.208 1083 L C 2.554 179.385 176.870 -0.065 0.000 1.073 1083 L CA 1.012 55.821 54.840 -0.052 0.000 0.745 1083 L CB -0.260 41.767 42.059 -0.054 0.000 0.894 1083 L HN 0.363 nan 8.230 nan 0.000 0.432 1084 L N -0.380 120.784 121.223 -0.098 0.000 2.465 1084 L HA 0.001 4.341 4.340 0.000 0.000 0.224 1084 L C 1.248 178.074 176.870 -0.073 0.000 1.145 1084 L CA 0.560 55.339 54.840 -0.103 0.000 0.834 1084 L CB -0.751 41.210 42.059 -0.163 0.000 0.944 1084 L HN 0.524 nan 8.230 nan 0.000 0.451 1085 G N 1.907 110.670 108.800 -0.062 0.000 2.272 1085 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 1085 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 1085 G C 0.268 175.155 174.900 -0.021 0.000 1.067 1085 G CA 0.435 45.514 45.100 -0.034 0.000 0.902 1085 G HN 0.569 nan 8.290 nan 0.000 0.500 1086 I N -3.549 116.996 120.570 -0.042 0.000 2.862 1086 I HA 0.388 4.558 4.170 0.000 0.000 0.285 1086 I C -1.515 174.595 176.117 -0.012 0.000 1.339 1086 I CA -2.658 58.647 61.300 0.007 0.000 1.002 1086 I CB 1.408 39.426 38.000 0.030 0.000 1.618 1086 I HN -0.117 nan 8.210 nan 0.000 0.593 1087 P HA -0.191 nan 4.420 nan 0.000 0.217 1087 P C 1.009 178.335 177.300 0.043 0.000 1.148 1087 P CA 1.464 64.575 63.100 0.018 0.000 0.828 1087 P CB 0.025 31.747 31.700 0.036 0.000 0.783 1088 D N -2.068 118.382 120.400 0.083 0.000 2.349 1088 D HA -0.168 4.472 4.640 0.000 0.000 0.224 1088 D C 1.699 178.062 176.300 0.105 0.000 1.029 1088 D CA 0.068 54.138 54.000 0.115 0.000 0.879 1088 D CB -1.181 39.709 40.800 0.150 0.000 0.906 1088 D HN 0.181 nan 8.370 nan 0.000 0.528 1089 Y N 0.852 121.044 120.300 -0.179 0.000 2.128 1089 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 1089 Y C 1.398 177.134 175.900 -0.273 0.000 1.154 1089 Y CA 1.656 59.466 58.100 -0.484 0.000 1.149 1089 Y CB -0.351 37.601 38.460 -0.847 0.000 0.976 1089 Y HN -0.133 nan 8.280 nan 0.000 0.505 1090 F N 0.291 120.215 119.950 -0.043 0.000 2.661 1090 F HA -0.048 4.479 4.527 0.000 0.000 0.298 1090 F C 1.889 177.645 175.800 -0.074 0.000 1.137 1090 F CA 0.686 58.633 58.000 -0.089 0.000 1.454 1090 F CB -0.641 38.366 39.000 0.012 0.000 1.103 1090 F HN 0.098 nan 8.300 nan 0.000 0.577 1091 D N -0.013 120.458 120.400 0.120 0.000 2.178 1091 D HA -0.103 4.537 4.640 0.000 0.000 0.202 1091 D C 2.374 178.703 176.300 0.048 0.000 0.974 1091 D CA 1.091 55.140 54.000 0.082 0.000 0.841 1091 D CB 0.109 40.958 40.800 0.082 0.000 0.953 1091 D HN 0.146 nan 8.370 nan 0.000 0.478 1092 I N 0.146 120.724 120.570 0.014 0.000 2.556 1092 I HA -0.005 4.166 4.170 0.000 0.000 0.251 1092 I C 0.795 176.878 176.117 -0.055 0.000 1.105 1092 I CA 0.496 61.808 61.300 0.020 0.000 1.436 1092 I CB -0.435 37.648 38.000 0.138 0.000 1.139 1092 I HN -0.243 nan 8.210 nan 0.000 0.438 1093 V N 3.680 123.457 119.914 -0.228 0.000 2.304 1093 V HA 0.207 4.327 4.120 0.000 0.000 0.269 1093 V C 1.219 177.280 176.094 -0.054 0.000 1.036 1093 V CA -0.382 61.772 62.300 -0.245 0.000 0.840 1093 V CB 1.265 32.660 31.823 -0.712 0.000 1.036 1093 V HN 0.173 nan 8.190 nan 0.000 0.466 1094 K N 1.874 122.271 120.400 -0.005 0.000 2.243 1094 K HA 0.145 4.465 4.320 0.000 0.000 0.201 1094 K C 0.667 177.274 176.600 0.011 0.000 1.051 1094 K CA 0.506 56.801 56.287 0.013 0.000 0.970 1094 K CB 0.361 32.870 32.500 0.014 0.000 0.755 1094 K HN 0.547 nan 8.250 nan 0.000 0.465 1095 S N 2.502 118.218 115.700 0.027 0.000 2.252 1095 S HA 0.326 4.796 4.470 0.000 0.000 0.187 1095 S C -2.692 171.947 174.600 0.064 0.000 1.587 1095 S CA -1.269 56.950 58.200 0.033 0.000 1.215 1095 S CB 1.620 64.839 63.200 0.033 0.000 1.085 1095 S HN -0.049 nan 8.310 nan 0.000 0.466 1096 P HA 0.293 nan 4.420 nan 0.000 0.265 1096 P C -0.433 176.934 177.300 0.110 0.000 1.187 1096 P CA -0.110 63.103 63.100 0.189 0.000 0.766 1096 P CB 0.361 32.249 31.700 0.313 0.000 0.820 1097 M N 2.659 122.318 119.600 0.098 0.000 2.569 1097 M HA 0.496 4.976 4.480 0.000 0.000 0.279 1097 M C -1.980 174.345 176.300 0.042 0.000 1.253 1097 M CA -0.490 54.835 55.300 0.042 0.000 0.867 1097 M CB 2.190 34.783 32.600 -0.012 0.000 1.727 1097 M HN 0.516 nan 8.290 nan 0.000 0.467 1098 D N 1.906 122.318 120.400 0.020 0.000 2.692 1098 D HA 0.207 4.847 4.640 0.000 0.000 0.290 1098 D C -0.389 175.928 176.300 0.028 0.000 1.281 1098 D CA -0.540 53.484 54.000 0.041 0.000 0.804 1098 D CB 0.561 41.397 40.800 0.060 0.000 1.331 1098 D HN 0.666 nan 8.370 nan 0.000 0.432 1099 L N 0.548 121.809 121.223 0.064 0.000 2.083 1099 L HA -0.170 4.171 4.340 0.000 0.000 0.209 1099 L C 2.723 179.691 176.870 0.163 0.000 1.083 1099 L CA 2.052 56.957 54.840 0.108 0.000 0.752 1099 L CB -0.553 41.610 42.059 0.173 0.000 0.899 1099 L HN 0.569 nan 8.230 nan 0.000 0.433 1100 S N -1.559 114.237 115.700 0.159 0.000 2.371 1100 S HA -0.162 4.309 4.470 0.000 0.000 0.224 1100 S C 1.961 176.603 174.600 0.070 0.000 1.029 1100 S CA 1.450 59.727 58.200 0.128 0.000 0.978 1100 S CB -0.715 62.553 63.200 0.114 0.000 0.833 1100 S HN 0.317 nan 8.310 nan 0.000 0.466 1101 T N 2.946 117.533 114.554 0.056 0.000 2.720 1101 T HA 0.052 4.402 4.350 0.000 0.000 0.268 1101 T C 1.720 176.446 174.700 0.042 0.000 1.037 1101 T CA 1.664 63.783 62.100 0.032 0.000 1.144 1101 T CB -0.532 68.352 68.868 0.027 0.000 0.864 1101 T HN 0.418 nan 8.240 nan 0.000 0.444 1102 I N 0.781 121.400 120.570 0.081 0.000 2.315 1102 I HA -0.150 4.020 4.170 0.000 0.000 0.248 1102 I C 2.529 178.761 176.117 0.191 0.000 1.117 1102 I CA 1.124 62.528 61.300 0.174 0.000 1.404 1102 I CB -0.285 37.803 38.000 0.147 0.000 1.071 1102 I HN 0.168 nan 8.210 nan 0.000 0.419 1103 K N 1.705 122.177 120.400 0.119 0.000 2.026 1103 K HA -0.189 4.131 4.320 0.000 0.000 0.208 1103 K C 2.455 179.068 176.600 0.021 0.000 1.048 1103 K CA 2.070 58.399 56.287 0.070 0.000 0.929 1103 K CB -0.380 32.135 32.500 0.023 0.000 0.713 1103 K HN 0.154 nan 8.250 nan 0.000 0.439 1104 R N 1.546 122.047 120.500 0.002 0.000 2.083 1104 R HA -0.098 4.242 4.340 0.000 0.000 0.237 1104 R C 2.286 178.537 176.300 -0.080 0.000 1.137 1104 R CA 2.193 58.273 56.100 -0.034 0.000 0.951 1104 R CB -1.272 29.009 30.300 -0.031 0.000 0.851 1104 R HN 0.477 nan 8.270 nan 0.000 0.434 1105 K N -0.118 120.206 120.400 -0.126 0.000 2.097 1105 K HA -0.029 4.291 4.320 0.000 0.000 0.206 1105 K C 2.147 178.549 176.600 -0.331 0.000 1.049 1105 K CA 1.202 57.290 56.287 -0.331 0.000 0.933 1105 K CB -0.235 31.904 32.500 -0.602 0.000 0.717 1105 K HN 0.205 nan 8.250 nan 0.000 0.442 1106 L N 1.746 122.924 121.223 -0.076 0.000 2.056 1106 L HA -0.155 4.185 4.340 0.000 0.000 0.207 1106 L C 1.462 178.317 176.870 -0.026 0.000 1.078 1106 L CA 1.888 56.760 54.840 0.053 0.000 0.749 1106 L CB -0.380 41.748 42.059 0.116 0.000 0.901 1106 L HN 0.108 nan 8.230 nan 0.000 0.433 1107 D N -1.299 119.077 120.400 -0.041 0.000 2.149 1107 D HA -0.100 4.540 4.640 0.000 0.000 0.201 1107 D C 1.886 178.155 176.300 -0.053 0.000 0.972 1107 D CA 1.705 55.679 54.000 -0.043 0.000 0.835 1107 D CB -0.104 40.671 40.800 -0.041 0.000 0.966 1107 D HN 0.462 nan 8.370 nan 0.000 0.476 1108 T N -2.715 111.794 114.554 -0.075 0.000 3.194 1108 T HA 0.301 4.652 4.350 0.000 0.000 0.251 1108 T C 1.507 176.157 174.700 -0.083 0.000 1.132 1108 T CA 0.565 62.620 62.100 -0.076 0.000 1.028 1108 T CB 0.082 68.899 68.868 -0.086 0.000 0.976 1108 T HN 0.189 nan 8.240 nan 0.000 0.535 1109 G N 1.399 110.148 108.800 -0.084 0.000 2.160 1109 G HA2 -0.328 3.632 3.960 0.000 0.000 0.251 1109 G HA3 -0.328 3.632 3.960 0.000 0.000 0.251 1109 G C 0.428 175.269 174.900 -0.099 0.000 1.008 1109 G CA 0.449 45.510 45.100 -0.065 0.000 0.724 1109 G HN 0.609 nan 8.290 nan 0.000 0.514 1110 Q N -1.209 118.469 119.800 -0.203 0.000 2.444 1110 Q HA 0.184 4.524 4.340 0.000 0.000 0.206 1110 Q C -0.166 175.643 176.000 -0.318 0.000 0.948 1110 Q CA 0.205 55.849 55.803 -0.266 0.000 0.946 1110 Q CB 0.104 28.636 28.738 -0.344 0.000 1.027 1110 Q HN 0.593 nan 8.270 nan 0.000 0.513 1111 Y N 0.565 120.813 120.300 -0.086 0.000 2.353 1111 Y HA 0.162 4.712 4.550 0.000 0.000 0.340 1111 Y C 0.727 176.543 175.900 -0.139 0.000 0.972 1111 Y CA -0.871 57.145 58.100 -0.139 0.000 1.157 1111 Y CB 1.319 39.693 38.460 -0.144 0.000 1.157 1111 Y HN 0.045 nan 8.280 nan 0.000 0.495 1112 Q N 1.635 121.439 119.800 0.007 0.000 2.269 1112 Q HA 0.078 4.418 4.340 0.000 0.000 0.201 1112 Q C -0.373 175.629 176.000 0.003 0.000 0.946 1112 Q CA 0.815 56.633 55.803 0.026 0.000 0.877 1112 Q CB 0.657 29.422 28.738 0.046 0.000 0.963 1112 Q HN 0.714 nan 8.270 nan 0.000 0.472 1113 E N -0.112 119.964 120.200 -0.207 0.000 2.340 1113 E HA 0.205 4.555 4.350 0.000 0.000 0.273 1113 E C -2.268 173.989 176.600 -0.571 0.000 0.891 1113 E CA -2.128 54.043 56.400 -0.382 0.000 0.757 1113 E CB 2.201 31.812 29.700 -0.148 0.000 1.231 1113 E HN -0.262 nan 8.360 nan 0.000 0.439 1114 P HA -0.213 nan 4.420 nan 0.000 0.215 1114 P C 1.305 178.507 177.300 -0.163 0.000 1.157 1114 P CA 1.474 64.369 63.100 -0.341 0.000 0.874 1114 P CB -0.158 31.375 31.700 -0.278 0.000 0.790 1115 W N 0.446 121.719 121.300 -0.045 0.000 2.350 1115 W HA -0.172 4.488 4.660 0.000 0.000 0.289 1115 W C 1.374 177.895 176.519 0.003 0.000 1.215 1115 W CA 0.879 58.232 57.345 0.014 0.000 1.236 1115 W CB -1.644 27.833 29.460 0.029 0.000 1.130 1115 W HN 0.119 nan 8.180 nan 0.000 0.541 1116 Q N 0.190 119.488 119.800 -0.837 0.000 2.084 1116 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 1116 Q C 2.241 177.973 176.000 -0.447 0.000 0.978 1116 Q CA 2.250 57.612 55.803 -0.734 0.000 0.844 1116 Q CB -0.730 27.549 28.738 -0.766 0.000 0.898 1116 Q HN 0.445 nan 8.270 nan 0.000 0.426 1117 Y N 0.730 120.536 120.300 -0.823 0.000 2.133 1117 Y HA -0.206 4.345 4.550 0.000 0.000 0.287 1117 Y C 2.045 177.730 175.900 -0.358 0.000 1.134 1117 Y CA 1.140 58.639 58.100 -1.001 0.000 1.133 1117 Y CB -0.425 37.486 38.460 -0.916 0.000 0.987 1117 Y HN -0.182 nan 8.280 nan 0.000 0.502 1118 V N 1.095 120.900 119.914 -0.181 0.000 2.282 1118 V HA -0.362 3.758 4.120 0.000 0.000 0.249 1118 V C 2.061 178.193 176.094 0.064 0.000 1.057 1118 V CA 2.333 64.644 62.300 0.018 0.000 1.032 1118 V CB -0.817 31.206 31.823 0.333 0.000 0.645 1118 V HN 0.398 nan 8.190 nan 0.000 0.447 1119 D N -0.243 120.223 120.400 0.111 0.000 2.149 1119 D HA -0.162 4.478 4.640 0.000 0.000 0.198 1119 D C 1.964 178.272 176.300 0.012 0.000 0.990 1119 D CA 1.359 55.452 54.000 0.155 0.000 0.839 1119 D CB -0.340 40.604 40.800 0.240 0.000 0.948 1119 D HN 0.422 nan 8.370 nan 0.000 0.460 1120 D N -0.220 120.102 120.400 -0.130 0.000 2.117 1120 D HA -0.080 4.560 4.640 0.000 0.000 0.198 1120 D C 2.190 178.253 176.300 -0.396 0.000 0.982 1120 D CA 0.202 54.102 54.000 -0.167 0.000 0.828 1120 D CB -0.054 40.705 40.800 -0.069 0.000 0.967 1120 D HN 0.128 nan 8.370 nan 0.000 0.464 1121 I N -0.244 119.910 120.570 -0.693 0.000 2.127 1121 I HA -0.249 3.921 4.170 0.000 0.000 0.241 1121 I C 2.232 177.601 176.117 -1.247 0.000 1.075 1121 I CA 1.079 61.656 61.300 -1.205 0.000 1.334 1121 I CB -1.199 35.746 38.000 -1.758 0.000 1.040 1121 I HN 0.189 nan 8.210 nan 0.000 0.405 1122 W N 0.430 121.367 121.300 -0.604 0.000 2.402 1122 W HA -0.169 4.491 4.660 0.000 0.000 0.286 1122 W C 2.431 178.839 176.519 -0.184 0.000 1.221 1122 W CA 0.285 57.468 57.345 -0.270 0.000 1.257 1122 W CB -0.524 28.923 29.460 -0.022 0.000 1.120 1122 W HN 0.092 nan 8.180 nan 0.000 0.551 1123 L N 0.472 121.691 121.223 -0.008 0.000 2.056 1123 L HA -0.161 4.179 4.340 0.000 0.000 0.207 1123 L C 2.336 179.167 176.870 -0.065 0.000 1.078 1123 L CA 1.981 56.826 54.840 0.009 0.000 0.749 1123 L CB -0.950 41.113 42.059 0.006 0.000 0.901 1123 L HN 0.113 nan 8.230 nan 0.000 0.433 1124 M N -1.645 117.810 119.600 -0.242 0.000 2.080 1124 M HA -0.247 4.233 4.480 0.000 0.000 0.260 1124 M C 2.120 178.304 176.300 -0.193 0.000 1.068 1124 M CA 1.984 57.144 55.300 -0.233 0.000 1.109 1124 M CB -0.224 32.128 32.600 -0.413 0.000 1.342 1124 M HN 0.246 nan 8.290 nan 0.000 0.405 1125 F N 1.294 120.969 119.950 -0.458 0.000 2.069 1125 F HA -0.226 4.301 4.527 0.000 0.000 0.298 1125 F C 2.392 177.810 175.800 -0.636 0.000 1.113 1125 F CA 1.297 58.796 58.000 -0.836 0.000 1.214 1125 F CB -1.831 36.511 39.000 -1.097 0.000 0.978 1125 F HN 0.308 nan 8.300 nan 0.000 0.474 1126 N N 0.569 119.322 118.700 0.089 0.000 2.149 1126 N HA -0.172 4.568 4.740 0.000 0.000 0.188 1126 N C 1.527 177.167 175.510 0.217 0.000 1.019 1126 N CA 1.123 54.362 53.050 0.315 0.000 0.857 1126 N CB -0.670 38.026 38.487 0.348 0.000 0.997 1126 N HN 0.270 nan 8.380 nan 0.000 0.426 1127 N N 1.293 120.071 118.700 0.130 0.000 2.069 1127 N HA -0.111 4.629 4.740 0.000 0.000 0.191 1127 N C 1.687 177.317 175.510 0.200 0.000 1.031 1127 N CA 1.386 54.520 53.050 0.140 0.000 0.852 1127 N CB -0.486 38.074 38.487 0.121 0.000 1.018 1127 N HN 0.264 nan 8.380 nan 0.000 0.423 1128 A N 0.491 123.399 122.820 0.148 0.000 1.873 1128 A HA -0.097 4.223 4.320 0.000 0.000 0.215 1128 A C 1.945 179.643 177.584 0.190 0.000 1.186 1128 A CA 0.926 53.068 52.037 0.175 0.000 0.616 1128 A CB -0.906 18.211 19.000 0.196 0.000 0.823 1128 A HN 0.333 nan 8.150 nan 0.000 0.442 1129 W N -0.395 120.933 121.300 0.047 0.000 2.342 1129 W HA -0.124 4.536 4.660 0.000 0.000 0.297 1129 W C 2.011 178.643 176.519 0.188 0.000 1.213 1129 W CA 1.243 58.542 57.345 -0.076 0.000 1.251 1129 W CB -1.141 28.234 29.460 -0.142 0.000 1.136 1129 W HN 0.422 nan 8.180 nan 0.000 0.526 1130 L N -0.570 120.892 121.223 0.399 0.000 2.044 1130 L HA -0.178 4.162 4.340 0.000 0.000 0.205 1130 L C 2.367 179.400 176.870 0.271 0.000 1.075 1130 L CA 1.926 56.944 54.840 0.298 0.000 0.747 1130 L CB -1.501 40.697 42.059 0.231 0.000 0.903 1130 L HN -0.015 nan 8.230 nan 0.000 0.435 1131 Y N 0.177 120.580 120.300 0.172 0.000 2.337 1131 Y HA 0.112 4.662 4.550 0.000 0.000 0.293 1131 Y C 0.762 176.764 175.900 0.170 0.000 1.123 1131 Y CA 0.250 58.435 58.100 0.141 0.000 1.201 1131 Y CB 0.095 38.646 38.460 0.151 0.000 1.011 1131 Y HN 0.252 nan 8.280 nan 0.000 0.545 1132 N N 0.906 119.734 118.700 0.214 0.000 2.456 1132 N HA 0.129 4.869 4.740 0.000 0.000 0.288 1132 N C -0.595 175.033 175.510 0.196 0.000 1.059 1132 N CA -0.420 52.727 53.050 0.162 0.000 0.946 1132 N CB 1.278 39.940 38.487 0.292 0.000 1.150 1132 N HN -0.089 nan 8.380 nan 0.000 0.479 1133 R N 0.995 121.511 120.500 0.026 0.000 2.640 1133 R HA -0.021 4.319 4.340 0.000 0.000 0.270 1133 R C 1.725 177.920 176.300 -0.174 0.000 1.024 1133 R CA -0.242 55.825 56.100 -0.054 0.000 1.085 1133 R CB -0.120 30.129 30.300 -0.085 0.000 0.963 1133 R HN 0.729 nan 8.270 nan 0.000 0.426 1134 K N 0.352 120.467 120.400 -0.475 0.000 2.442 1134 K HA -0.134 4.186 4.320 0.000 0.000 0.198 1134 K C 1.019 177.263 176.600 -0.594 0.000 1.044 1134 K CA 1.900 57.487 56.287 -1.167 0.000 0.948 1134 K CB -0.001 31.998 32.500 -0.834 0.000 0.762 1134 K HN 0.691 nan 8.250 nan 0.000 0.472 1135 T N -1.318 113.073 114.554 -0.272 0.000 3.069 1135 T HA 0.058 4.408 4.350 0.000 0.000 0.252 1135 T C 0.751 175.412 174.700 -0.065 0.000 1.053 1135 T CA -0.181 61.840 62.100 -0.133 0.000 0.964 1135 T CB 0.072 68.880 68.868 -0.100 0.000 1.005 1135 T HN 0.269 nan 8.240 nan 0.000 0.532 1136 S N 0.773 116.451 115.700 -0.037 0.000 2.592 1136 S HA 0.366 4.836 4.470 0.000 0.000 0.271 1136 S C 1.299 175.894 174.600 -0.008 0.000 1.326 1136 S CA -0.932 57.264 58.200 -0.008 0.000 1.024 1136 S CB 1.806 65.022 63.200 0.027 0.000 0.921 1136 S HN 0.382 nan 8.310 nan 0.000 0.527 1137 R N 0.977 121.407 120.500 -0.116 0.000 2.094 1137 R HA -0.110 4.230 4.340 0.000 0.000 0.239 1137 R C 1.792 177.851 176.300 -0.401 0.000 1.137 1137 R CA 2.098 58.002 56.100 -0.326 0.000 0.943 1137 R CB -0.954 29.079 30.300 -0.445 0.000 0.850 1137 R HN 0.673 nan 8.270 nan 0.000 0.433 1138 V N 0.275 120.057 119.914 -0.220 0.000 2.343 1138 V HA -0.274 3.846 4.120 0.000 0.000 0.247 1138 V C 2.042 178.244 176.094 0.180 0.000 1.051 1138 V CA 2.007 64.263 62.300 -0.074 0.000 1.036 1138 V CB -0.796 30.989 31.823 -0.065 0.000 0.654 1138 V HN 0.423 nan 8.190 nan 0.000 0.451 1139 Y N 1.111 121.474 120.300 0.105 0.000 2.128 1139 Y HA -0.321 4.229 4.550 0.000 0.000 0.284 1139 Y C 2.546 178.616 175.900 0.283 0.000 1.154 1139 Y CA 2.140 60.386 58.100 0.243 0.000 1.149 1139 Y CB 0.008 38.596 38.460 0.212 0.000 0.976 1139 Y HN 0.135 nan 8.280 nan 0.000 0.505 1140 K N -0.897 119.770 120.400 0.445 0.000 2.062 1140 K HA -0.147 4.173 4.320 0.000 0.000 0.205 1140 K C 1.760 178.591 176.600 0.386 0.000 1.051 1140 K CA 1.421 57.936 56.287 0.380 0.000 0.941 1140 K CB -0.614 32.048 32.500 0.269 0.000 0.719 1140 K HN 0.278 nan 8.250 nan 0.000 0.440 1141 Y N 0.570 120.971 120.300 0.168 0.000 2.114 1141 Y HA -0.345 4.205 4.550 0.000 0.000 0.282 1141 Y C 2.661 178.586 175.900 0.043 0.000 1.165 1141 Y CA 0.362 58.548 58.100 0.143 0.000 1.148 1141 Y CB -1.288 37.314 38.460 0.237 0.000 0.972 1141 Y HN 0.208 nan 8.280 nan 0.000 0.504 1142 C N -0.510 118.924 119.300 0.223 0.000 2.413 1142 C HA -0.187 4.273 4.460 0.000 0.000 0.276 1142 C C 2.960 177.703 174.990 -0.411 0.000 1.236 1142 C CA 1.742 60.586 59.018 -0.291 0.000 1.735 1142 C CB -1.274 26.205 27.740 -0.436 0.000 2.031 1142 C HN 0.559 nan 8.230 nan 0.000 0.474 1143 S N 0.589 116.334 115.700 0.076 0.000 2.370 1143 S HA -0.210 4.261 4.470 0.000 0.000 0.226 1143 S C 1.803 176.398 174.600 -0.008 0.000 1.033 1143 S CA 1.990 60.313 58.200 0.204 0.000 1.011 1143 S CB -0.456 62.914 63.200 0.284 0.000 0.852 1143 S HN 0.722 nan 8.310 nan 0.000 0.457 1144 K N 1.860 122.258 120.400 -0.004 0.000 2.009 1144 K HA 0.010 4.330 4.320 0.000 0.000 0.210 1144 K C 1.871 178.384 176.600 -0.146 0.000 1.049 1144 K CA 1.340 57.602 56.287 -0.041 0.000 0.929 1144 K CB -0.766 31.729 32.500 -0.009 0.000 0.714 1144 K HN 0.309 nan 8.250 nan 0.000 0.440 1145 L N 0.528 121.587 121.223 -0.273 0.000 2.012 1145 L HA -0.230 4.110 4.340 0.000 0.000 0.210 1145 L C 2.597 179.208 176.870 -0.431 0.000 1.073 1145 L CA 1.769 56.412 54.840 -0.328 0.000 0.748 1145 L CB -0.891 40.912 42.059 -0.427 0.000 0.891 1145 L HN 0.410 nan 8.230 nan 0.000 0.431 1146 S N 0.068 115.225 115.700 -0.905 0.000 2.372 1146 S HA -0.275 4.195 4.470 0.000 0.000 0.227 1146 S C 1.784 176.307 174.600 -0.128 0.000 1.044 1146 S CA 2.057 59.799 58.200 -0.764 0.000 1.050 1146 S CB -0.197 62.712 63.200 -0.485 0.000 0.901 1146 S HN 0.500 nan 8.310 nan 0.000 0.447 1147 E N -0.056 120.106 120.200 -0.063 0.000 2.077 1147 E HA -0.082 4.268 4.350 0.000 0.000 0.193 1147 E C 2.215 178.839 176.600 0.040 0.000 0.989 1147 E CA 1.369 57.785 56.400 0.026 0.000 0.800 1147 E CB -0.265 29.447 29.700 0.021 0.000 0.746 1147 E HN 0.422 nan 8.360 nan 0.000 0.452 1148 V N 1.065 120.992 119.914 0.021 0.000 2.295 1148 V HA -0.248 3.873 4.120 0.000 0.000 0.246 1148 V C 2.001 178.156 176.094 0.102 0.000 1.049 1148 V CA 1.710 64.038 62.300 0.046 0.000 1.024 1148 V CB -0.515 31.328 31.823 0.033 0.000 0.648 1148 V HN 0.219 nan 8.190 nan 0.000 0.447 1149 F N 1.274 121.212 119.950 -0.020 0.000 2.091 1149 F HA -0.228 4.299 4.527 0.000 0.000 0.299 1149 F C 2.453 178.282 175.800 0.049 0.000 1.103 1149 F CA 2.188 60.194 58.000 0.010 0.000 1.228 1149 F CB -0.379 38.620 39.000 -0.001 0.000 0.984 1149 F HN 0.240 nan 8.300 nan 0.000 0.477 1150 E N -0.455 119.805 120.200 0.099 0.000 2.085 1150 E HA -0.297 4.053 4.350 0.000 0.000 0.194 1150 E C 2.154 178.738 176.600 -0.028 0.000 0.994 1150 E CA 1.738 58.173 56.400 0.059 0.000 0.801 1150 E CB -0.333 29.468 29.700 0.168 0.000 0.743 1150 E HN 0.625 nan 8.360 nan 0.000 0.453 1151 Q N 0.168 119.962 119.800 -0.010 0.000 2.119 1151 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 1151 Q C 2.073 178.040 176.000 -0.055 0.000 0.972 1151 Q CA 0.807 56.599 55.803 -0.018 0.000 0.847 1151 Q CB 0.114 28.853 28.738 0.002 0.000 0.903 1151 Q HN 0.189 nan 8.270 nan 0.000 0.433 1152 E N 0.608 120.752 120.200 -0.093 0.000 2.046 1152 E HA -0.142 4.208 4.350 0.000 0.000 0.190 1152 E C 1.931 178.420 176.600 -0.184 0.000 0.982 1152 E CA 0.767 57.099 56.400 -0.114 0.000 0.800 1152 E CB -0.097 29.551 29.700 -0.087 0.000 0.756 1152 E HN 0.248 nan 8.360 nan 0.000 0.449 1153 I N 1.815 122.165 120.570 -0.366 0.000 2.500 1153 I HA -0.163 4.007 4.170 0.000 0.000 0.252 1153 I C 1.300 177.321 176.117 -0.159 0.000 1.142 1153 I CA 1.063 62.138 61.300 -0.375 0.000 1.451 1153 I CB -0.141 37.391 38.000 -0.779 0.000 1.093 1153 I HN -0.136 nan 8.210 nan 0.000 0.430 1154 D N 1.012 121.346 120.400 -0.109 0.000 2.087 1154 D HA -0.145 4.495 4.640 0.000 0.000 0.192 1154 D C -0.453 175.835 176.300 -0.020 0.000 0.993 1154 D CA 1.907 55.886 54.000 -0.036 0.000 0.828 1154 D CB -1.733 39.059 40.800 -0.013 0.000 0.968 1154 D HN 0.262 nan 8.370 nan 0.000 0.448 1155 P HA -0.070 nan 4.420 nan 0.000 0.218 1155 P C 1.662 178.957 177.300 -0.009 0.000 1.149 1155 P CA 0.610 63.704 63.100 -0.011 0.000 0.817 1155 P CB 0.130 31.822 31.700 -0.014 0.000 0.785 1156 V N -0.757 119.143 119.914 -0.024 0.000 2.358 1156 V HA -0.233 3.887 4.120 0.000 0.000 0.246 1156 V C 2.397 178.490 176.094 -0.002 0.000 1.047 1156 V CA 1.657 63.945 62.300 -0.020 0.000 1.035 1156 V CB -1.042 30.757 31.823 -0.041 0.000 0.658 1156 V HN 0.080 nan 8.190 nan 0.000 0.452 1157 M N -0.585 119.017 119.600 0.003 0.000 2.159 1157 M HA -0.185 4.295 4.480 0.000 0.000 0.263 1157 M C 2.229 178.559 176.300 0.050 0.000 1.063 1157 M CA 1.606 56.925 55.300 0.032 0.000 1.110 1157 M CB -1.241 31.386 32.600 0.045 0.000 1.374 1157 M HN 0.447 nan 8.290 nan 0.000 0.411 1158 Q N -0.438 119.385 119.800 0.037 0.000 2.084 1158 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 1158 Q C 2.054 178.084 176.000 0.051 0.000 0.978 1158 Q CA 1.802 57.630 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 0.360 116.086 115.700 0.043 0.000 2.507 1159 S HA 0.008 4.478 4.470 0.000 0.000 0.235 1159 S C 0.916 175.566 174.600 0.083 0.000 0.988 1159 S CA 0.517 58.747 58.200 0.049 0.000 0.944 1159 S CB 0.003 63.223 63.200 0.033 0.000 0.762 1159 S HN 0.160 nan 8.310 nan 0.000 0.526 1160 L N 0.000 121.288 121.223 0.109 0.000 2.949 1160 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1160 L CA 0.000 54.966 54.840 0.210 0.000 0.813 1160 L CB 0.000 42.148 42.059 0.148 0.000 0.961 1160 L HN 0.000 nan 8.230 nan 0.000 0.502