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 1ljm_1_A DATA FIRST_RESID 1061 DATA SEQUENCE ELVRTDSPNF LCSVLPTHWR CNKTLPIAFK VVALGDVPDG TLVTVMAGND DATA SEQUENCE ENYSAELRNA TAAMKNQVAR FNDLRFVGRS GRGKSFTLTI TVFTNPPQVA DATA SEQUENCE TYHRAIKITV DGPR 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 1061 E HA 0.000 nan 4.350 nan 0.000 0.291 1061 E C 0.000 176.619 176.600 0.032 0.000 1.382 1061 E CA 0.000 56.413 56.400 0.022 0.000 0.976 1061 E CB 0.000 29.716 29.700 0.027 0.000 0.812 1062 L N 3.393 124.631 121.223 0.025 0.000 2.334 1062 L HA 0.840 5.182 4.340 0.002 0.000 0.272 1062 L C 0.079 176.968 176.870 0.032 0.000 1.020 1062 L CA -1.455 53.404 54.840 0.033 0.000 0.812 1062 L CB 1.747 43.817 42.059 0.018 0.000 1.264 1062 L HN 0.491 nan 8.230 nan 0.000 0.439 1063 V N -0.559 119.387 119.914 0.053 0.000 2.864 1063 V HA 0.651 4.772 4.120 0.002 0.000 0.314 1063 V C -0.329 175.781 176.094 0.027 0.000 1.073 1063 V CA -1.040 61.276 62.300 0.027 0.000 0.956 1063 V CB 1.697 33.566 31.823 0.077 0.000 1.023 1063 V HN 0.884 nan 8.190 nan 0.000 0.435 1064 R N 1.243 121.736 120.500 -0.012 0.000 2.528 1064 R HA 0.639 4.980 4.340 0.002 0.000 0.271 1064 R C 0.089 176.403 176.300 0.024 0.000 1.056 1064 R CA 0.268 56.373 56.100 0.009 0.000 1.117 1064 R CB 1.097 31.389 30.300 -0.013 0.000 1.085 1064 R HN 0.972 nan 8.270 nan 0.000 0.530 1065 T N -2.370 112.215 114.554 0.052 0.000 2.893 1065 T HA 0.087 4.438 4.350 0.002 0.000 0.281 1065 T C 0.826 175.558 174.700 0.053 0.000 1.027 1065 T CA -0.262 61.870 62.100 0.053 0.000 0.953 1065 T CB 0.699 69.627 68.868 0.099 0.000 1.434 1065 T HN 0.688 nan 8.240 nan 0.000 0.597 1066 D N -0.596 119.838 120.400 0.056 0.000 2.349 1066 D HA 0.065 4.707 4.640 0.002 0.000 0.224 1066 D C 0.420 176.755 176.300 0.059 0.000 1.029 1066 D CA -0.120 53.909 54.000 0.048 0.000 0.879 1066 D CB -0.168 40.657 40.800 0.041 0.000 0.906 1066 D HN 0.345 nan 8.370 nan 0.000 0.528 1067 S N 1.067 116.823 115.700 0.093 0.000 2.498 1067 S HA 0.365 4.836 4.470 0.002 0.000 0.317 1067 S C -1.866 172.798 174.600 0.107 0.000 1.090 1067 S CA -1.475 56.802 58.200 0.128 0.000 1.089 1067 S CB 1.962 65.306 63.200 0.240 0.000 0.997 1067 S HN -0.165 nan 8.310 nan 0.000 0.470 1068 P HA -0.035 nan 4.420 nan 0.000 0.226 1068 P C 0.382 177.647 177.300 -0.059 0.000 1.153 1068 P CA 0.905 64.004 63.100 -0.001 0.000 0.777 1068 P CB -0.124 31.570 31.700 -0.011 0.000 0.794 1069 N N -1.631 117.008 118.700 -0.101 0.000 2.398 1069 N HA 0.093 4.834 4.740 0.002 0.000 0.188 1069 N C -0.326 174.720 175.510 -0.773 0.000 1.122 1069 N CA 0.054 52.865 53.050 -0.399 0.000 0.866 1069 N CB -0.071 38.138 38.487 -0.464 0.000 0.970 1069 N HN 0.131 nan 8.380 nan 0.000 0.462 1070 F N 0.117 120.068 119.950 0.002 0.000 2.578 1070 F HA 0.473 5.001 4.527 0.002 0.000 0.311 1070 F C -0.539 175.264 175.800 0.006 0.000 1.094 1070 F CA -1.044 56.960 58.000 0.007 0.000 0.923 1070 F CB 1.412 40.423 39.000 0.018 0.000 1.230 1070 F HN -0.301 nan 8.300 nan 0.000 0.450 1071 L N 2.209 123.544 121.223 0.188 0.000 2.309 1071 L HA 0.857 5.198 4.340 0.002 0.000 0.261 1071 L C -0.646 176.278 176.870 0.090 0.000 1.021 1071 L CA -0.926 53.975 54.840 0.102 0.000 0.823 1071 L CB 2.149 44.235 42.059 0.045 0.000 1.366 1071 L HN 0.929 nan 8.230 nan 0.000 0.423 1072 C N -1.769 117.566 119.300 0.058 0.000 3.285 1072 C HA 0.786 5.247 4.460 0.002 0.000 0.325 1072 C C 0.094 175.102 174.990 0.030 0.000 1.304 1072 C CA -0.794 58.209 59.018 -0.026 0.000 1.319 1072 C CB 0.963 28.700 27.740 -0.005 0.000 1.640 1072 C HN 0.947 nan 8.230 nan 0.000 0.477 1073 S N 0.865 116.519 115.700 -0.077 0.000 2.580 1073 S HA 0.472 4.943 4.470 0.002 0.000 0.266 1073 S C -0.008 174.754 174.600 0.269 0.000 1.354 1073 S CA -0.417 57.819 58.200 0.059 0.000 1.008 1073 S CB 0.235 63.438 63.200 0.005 0.000 0.898 1073 S HN 1.321 nan 8.310 nan 0.000 0.555 1074 V N 2.250 122.301 119.914 0.229 0.000 2.530 1074 V HA 0.294 4.415 4.120 0.002 0.000 0.282 1074 V C 0.257 176.462 176.094 0.185 0.000 1.048 1074 V CA -0.360 62.116 62.300 0.294 0.000 0.997 1074 V CB 0.120 32.058 31.823 0.192 0.000 0.987 1074 V HN 0.702 nan 8.190 nan 0.000 0.477 1075 L N 5.887 127.183 121.223 0.122 0.000 2.334 1075 L HA 0.549 4.891 4.340 0.002 0.000 0.272 1075 L C -2.186 174.573 176.870 -0.184 0.000 1.020 1075 L CA -1.860 52.864 54.840 -0.194 0.000 0.812 1075 L CB 1.953 43.669 42.059 -0.572 0.000 1.264 1075 L HN 0.451 nan 8.230 nan 0.000 0.439 1076 P HA 0.074 nan 4.420 nan 0.000 0.270 1076 P C 0.445 177.684 177.300 -0.102 0.000 1.223 1076 P CA -0.308 62.682 63.100 -0.183 0.000 0.785 1076 P CB 0.578 32.100 31.700 -0.297 0.000 0.923 1077 T N -3.344 111.219 114.554 0.015 0.000 3.035 1077 T HA -0.014 4.337 4.350 0.002 0.000 0.259 1077 T C 0.416 175.159 174.700 0.072 0.000 1.078 1077 T CA 0.831 62.949 62.100 0.029 0.000 1.132 1077 T CB -0.426 68.480 68.868 0.062 0.000 0.900 1077 T HN 0.538 nan 8.240 nan 0.000 0.480 1078 H N -1.176 117.903 119.070 0.016 0.000 2.877 1078 H HA 0.453 5.010 4.556 0.003 0.000 0.347 1078 H C -2.046 173.414 175.328 0.221 0.000 1.042 1078 H CA -1.200 54.874 56.048 0.044 0.000 1.276 1078 H CB 1.641 31.419 29.762 0.028 0.000 1.681 1078 H HN 0.331 nan 8.280 nan 0.000 0.521 1079 W N 5.514 126.745 121.300 -0.116 0.000 3.075 1079 W HA 0.307 4.968 4.660 0.002 0.000 0.334 1079 W C -1.223 175.184 176.519 -0.186 0.000 1.243 1079 W CA -0.908 56.319 57.345 -0.196 0.000 1.170 1079 W CB 2.263 31.631 29.460 -0.152 0.000 1.452 1079 W HN 0.547 nan 8.180 nan 0.000 0.572 1080 R N 2.236 122.374 120.500 -0.603 0.000 2.539 1080 R HA 0.338 4.679 4.340 0.002 0.000 0.275 1080 R C -0.355 175.865 176.300 -0.133 0.000 1.077 1080 R CA -0.089 55.772 56.100 -0.398 0.000 1.097 1080 R CB 0.592 30.576 30.300 -0.527 0.000 1.018 1080 R HN 0.451 nan 8.270 nan 0.000 0.483 1081 C N 4.040 123.318 119.300 -0.037 0.000 2.611 1081 C HA -0.017 4.445 4.460 0.002 0.000 0.416 1081 C C 1.257 176.283 174.990 0.059 0.000 1.366 1081 C CA 0.617 59.675 59.018 0.066 0.000 1.761 1081 C CB -0.811 26.959 27.740 0.051 0.000 2.619 1081 C HN 1.148 nan 8.230 nan 0.000 0.606 1082 N N 0.267 119.043 118.700 0.127 0.000 2.732 1082 N HA -0.221 4.521 4.740 0.002 0.000 0.250 1082 N C -0.099 175.471 175.510 0.100 0.000 1.097 1082 N CA 1.572 54.683 53.050 0.102 0.000 0.812 1082 N CB -0.650 37.870 38.487 0.056 0.000 1.148 1082 N HN 0.883 nan 8.380 nan 0.000 0.572 1083 K N 0.205 120.674 120.400 0.114 0.000 2.172 1083 K HA 0.290 4.612 4.320 0.002 0.000 0.276 1083 K C -0.375 176.438 176.600 0.355 0.000 1.013 1083 K CA -0.305 56.048 56.287 0.111 0.000 0.913 1083 K CB 0.630 33.037 32.500 -0.155 0.000 1.055 1083 K HN 0.080 nan 8.250 nan 0.000 0.461 1084 T N 4.005 118.733 114.554 0.290 0.000 2.946 1084 T HA 0.045 4.397 4.350 0.002 0.000 0.311 1084 T C 0.394 175.379 174.700 0.476 0.000 1.063 1084 T CA -0.076 62.203 62.100 0.298 0.000 1.139 1084 T CB 0.182 69.165 68.868 0.191 0.000 0.994 1084 T HN 0.398 nan 8.240 nan 0.000 0.547 1085 L N 5.593 126.951 121.223 0.226 0.000 2.417 1085 L HA 0.209 4.551 4.340 0.002 0.000 0.268 1085 L C -0.615 176.211 176.870 -0.074 0.000 1.158 1085 L CA -1.678 53.105 54.840 -0.094 0.000 0.819 1085 L CB 0.499 42.475 42.059 -0.139 0.000 1.112 1085 L HN 0.535 nan 8.230 nan 0.000 0.458 1086 P HA -0.021 nan 4.420 nan 0.000 0.223 1086 P C 0.144 177.404 177.300 -0.067 0.000 1.151 1086 P CA 1.248 64.275 63.100 -0.121 0.000 0.787 1086 P CB 0.510 32.060 31.700 -0.250 0.000 0.788 1087 I N -0.247 120.265 120.570 -0.096 0.000 2.500 1087 I HA 0.354 4.526 4.170 0.002 0.000 0.286 1087 I C -0.071 176.066 176.117 0.033 0.000 1.063 1087 I CA -1.430 59.860 61.300 -0.016 0.000 1.062 1087 I CB 2.070 40.063 38.000 -0.011 0.000 1.223 1087 I HN -0.196 nan 8.210 nan 0.000 0.435 1088 A N 6.028 128.885 122.820 0.062 0.000 2.566 1088 A HA 0.083 4.404 4.320 0.002 0.000 0.245 1088 A C -0.565 177.115 177.584 0.160 0.000 1.056 1088 A CA 0.442 52.545 52.037 0.109 0.000 0.757 1088 A CB -0.154 18.900 19.000 0.090 0.000 0.979 1088 A HN 0.554 nan 8.150 nan 0.000 0.508 1089 F N 3.225 123.200 119.950 0.041 0.000 2.412 1089 F HA 0.507 5.036 4.527 0.002 0.000 0.348 1089 F C 0.646 176.552 175.800 0.175 0.000 1.102 1089 F CA 0.147 58.170 58.000 0.038 0.000 1.196 1089 F CB 0.818 39.762 39.000 -0.093 0.000 1.144 1089 F HN 0.675 nan 8.300 nan 0.000 0.541 1090 K N 4.039 124.075 120.400 -0.608 0.000 2.551 1090 K HA 0.726 5.048 4.320 0.002 0.000 0.269 1090 K C -2.372 173.927 176.600 -0.501 0.000 0.949 1090 K CA -1.072 55.038 56.287 -0.295 0.000 0.849 1090 K CB 1.938 34.389 32.500 -0.082 0.000 1.411 1090 K HN 0.328 nan 8.250 nan 0.000 0.432 1091 V N 1.995 121.827 119.914 -0.136 0.000 2.448 1091 V HA 0.338 4.460 4.120 0.002 0.000 0.295 1091 V C -0.733 175.401 176.094 0.066 0.000 1.025 1091 V CA -0.845 61.432 62.300 -0.037 0.000 0.859 1091 V CB 1.639 33.526 31.823 0.107 0.000 0.988 1091 V HN 0.593 nan 8.190 nan 0.000 0.431 1092 V N 4.395 124.361 119.914 0.086 0.000 2.370 1092 V HA 0.682 4.803 4.120 0.002 0.000 0.283 1092 V C 0.558 176.739 176.094 0.145 0.000 1.023 1092 V CA -0.524 61.829 62.300 0.087 0.000 0.857 1092 V CB 1.553 33.395 31.823 0.031 0.000 0.985 1092 V HN 0.971 nan 8.190 nan 0.000 0.443 1093 A N 4.968 127.859 122.820 0.118 0.000 2.328 1093 A HA 0.695 5.016 4.320 0.002 0.000 0.284 1093 A C 0.650 178.148 177.584 -0.143 0.000 1.160 1093 A CA -0.340 51.678 52.037 -0.031 0.000 0.818 1093 A CB 0.550 19.593 19.000 0.073 0.000 1.087 1093 A HN 0.895 nan 8.150 nan 0.000 0.504 1094 L N 2.504 123.555 121.223 -0.288 0.000 2.357 1094 L HA 0.205 4.546 4.340 0.002 0.000 0.211 1094 L C 1.767 178.531 176.870 -0.178 0.000 1.075 1094 L CA 0.763 55.488 54.840 -0.191 0.000 0.830 1094 L CB -0.284 41.663 42.059 -0.186 0.000 0.996 1094 L HN 0.805 nan 8.230 nan 0.000 0.467 1095 G N -1.075 107.574 108.800 -0.251 0.000 2.773 1095 G HA2 0.049 4.010 3.960 0.002 0.000 0.186 1095 G HA3 0.049 4.010 3.960 0.002 0.000 0.186 1095 G C -1.124 173.711 174.900 -0.109 0.000 1.411 1095 G CA -0.253 44.746 45.100 -0.167 0.000 1.054 1095 G HN 0.021 nan 8.290 nan 0.000 0.579 1096 D N -0.112 120.245 120.400 -0.071 0.000 2.352 1096 D HA 0.350 4.992 4.640 0.002 0.000 0.245 1096 D C -0.522 175.782 176.300 0.007 0.000 1.224 1096 D CA 0.001 53.986 54.000 -0.025 0.000 0.879 1096 D CB 0.477 41.270 40.800 -0.012 0.000 1.057 1096 D HN 0.036 nan 8.370 nan 0.000 0.491 1097 V N 6.229 126.157 119.914 0.024 0.000 2.501 1097 V HA 0.286 4.408 4.120 0.002 0.000 0.277 1097 V C -2.093 174.036 176.094 0.057 0.000 1.004 1097 V CA -1.516 60.829 62.300 0.074 0.000 0.862 1097 V CB 1.381 33.285 31.823 0.135 0.000 1.035 1097 V HN 0.519 nan 8.190 nan 0.000 0.448 1098 P HA 0.062 nan 4.420 nan 0.000 0.266 1098 P C -0.294 177.028 177.300 0.036 0.000 1.193 1098 P CA 0.091 63.213 63.100 0.036 0.000 0.770 1098 P CB 0.448 32.169 31.700 0.036 0.000 0.836 1099 D N 1.488 121.901 120.400 0.023 0.000 2.455 1099 D HA 0.252 4.893 4.640 0.002 0.000 0.241 1099 D C 1.597 177.906 176.300 0.015 0.000 1.138 1099 D CA 1.538 55.548 54.000 0.016 0.000 0.877 1099 D CB 0.305 41.109 40.800 0.007 0.000 1.187 1099 D HN 0.670 nan 8.370 nan 0.000 0.451 1100 G N 1.828 110.633 108.800 0.009 0.000 2.176 1100 G HA2 -0.264 3.698 3.960 0.002 0.000 0.232 1100 G HA3 -0.264 3.698 3.960 0.002 0.000 0.232 1100 G C 0.567 175.478 174.900 0.018 0.000 0.986 1100 G CA 0.163 45.266 45.100 0.004 0.000 0.643 1100 G HN 0.570 nan 8.290 nan 0.000 0.522 1101 T N 2.483 117.062 114.554 0.041 0.000 2.853 1101 T HA 0.451 4.803 4.350 0.002 0.000 0.298 1101 T C 0.589 175.337 174.700 0.081 0.000 0.978 1101 T CA -0.019 62.127 62.100 0.075 0.000 1.152 1101 T CB 1.108 70.037 68.868 0.101 0.000 0.914 1101 T HN 0.239 nan 8.240 nan 0.000 0.539 1102 L N 4.707 125.992 121.223 0.105 0.000 2.439 1102 L HA 0.365 4.707 4.340 0.002 0.000 0.269 1102 L C -0.029 176.997 176.870 0.259 0.000 1.179 1102 L CA 0.289 55.195 54.840 0.110 0.000 0.828 1102 L CB 0.893 42.960 42.059 0.013 0.000 1.106 1102 L HN 0.388 nan 8.230 nan 0.000 0.467 1103 V N 1.267 121.301 119.914 0.199 0.000 2.623 1103 V HA 0.615 4.736 4.120 0.002 0.000 0.304 1103 V C -0.175 176.117 176.094 0.329 0.000 1.054 1103 V CA -0.740 61.709 62.300 0.249 0.000 0.882 1103 V CB 2.033 33.966 31.823 0.183 0.000 1.002 1103 V HN 0.887 nan 8.190 nan 0.000 0.424 1104 T N 1.488 116.254 114.554 0.353 0.000 2.912 1104 T HA 0.852 5.204 4.350 0.002 0.000 0.288 1104 T C -0.843 173.964 174.700 0.178 0.000 1.030 1104 T CA -0.798 61.487 62.100 0.308 0.000 1.020 1104 T CB 2.023 71.069 68.868 0.297 0.000 1.056 1104 T HN 0.328 nan 8.240 nan 0.000 0.480 1105 V N 3.234 123.192 119.914 0.074 0.000 2.555 1105 V HA 0.689 4.810 4.120 0.002 0.000 0.302 1105 V C -0.339 175.653 176.094 -0.170 0.000 1.038 1105 V CA -0.894 61.326 62.300 -0.132 0.000 0.887 1105 V CB 1.754 33.342 31.823 -0.391 0.000 0.991 1105 V HN 1.051 nan 8.190 nan 0.000 0.434 1106 M N 3.896 123.375 119.600 -0.202 0.000 2.446 1106 M HA 0.842 5.323 4.480 0.002 0.000 0.294 1106 M C -1.230 174.895 176.300 -0.292 0.000 1.158 1106 M CA -0.532 54.623 55.300 -0.241 0.000 0.899 1106 M CB 2.135 34.609 32.600 -0.210 0.000 1.687 1106 M HN 0.744 nan 8.290 nan 0.000 0.455 1107 A N 2.631 125.218 122.820 -0.388 0.000 2.365 1107 A HA 1.020 5.341 4.320 0.002 0.000 0.318 1107 A C -0.513 176.689 177.584 -0.637 0.000 1.091 1107 A CA -0.105 51.635 52.037 -0.494 0.000 0.763 1107 A CB 1.692 20.328 19.000 -0.607 0.000 1.248 1107 A HN 1.088 nan 8.150 nan 0.000 0.442 1108 G N 0.780 109.327 108.800 -0.421 0.000 2.349 1108 G HA2 0.575 4.536 3.960 0.002 0.000 0.294 1108 G HA3 0.575 4.536 3.960 0.002 0.000 0.294 1108 G C -1.408 173.605 174.900 0.188 0.000 1.380 1108 G CA -0.044 44.975 45.100 -0.135 0.000 0.811 1108 G HN 1.513 nan 8.290 nan 0.000 0.519 1109 N N -1.952 116.875 118.700 0.212 0.000 3.522 1109 N HA 0.345 5.087 4.740 0.002 0.000 0.328 1109 N C 0.177 175.763 175.510 0.126 0.000 1.623 1109 N CA -0.240 52.907 53.050 0.161 0.000 0.812 1109 N CB 0.239 38.819 38.487 0.155 0.000 2.008 1109 N HN 0.265 nan 8.380 nan 0.000 0.601 1110 D N -0.239 120.218 120.400 0.095 0.000 2.123 1110 D HA -0.119 4.523 4.640 0.002 0.000 0.196 1110 D C 0.804 177.159 176.300 0.092 0.000 0.992 1110 D CA 1.620 55.671 54.000 0.084 0.000 0.833 1110 D CB 0.013 40.846 40.800 0.055 0.000 0.954 1110 D HN 0.537 nan 8.370 nan 0.000 0.455 1111 E N 0.119 120.371 120.200 0.086 0.000 2.112 1111 E HA 0.028 4.379 4.350 0.002 0.000 0.190 1111 E C 0.592 177.262 176.600 0.118 0.000 0.979 1111 E CA 0.424 56.874 56.400 0.083 0.000 0.814 1111 E CB 0.093 29.829 29.700 0.059 0.000 0.762 1111 E HN 0.026 nan 8.360 nan 0.000 0.460 1112 N N -0.170 118.626 118.700 0.160 0.000 2.479 1112 N HA 0.022 4.763 4.740 0.002 0.000 0.261 1112 N C -0.322 175.289 175.510 0.169 0.000 0.979 1112 N CA -0.209 52.952 53.050 0.186 0.000 0.930 1112 N CB 0.634 39.284 38.487 0.272 0.000 1.172 1112 N HN -0.011 nan 8.380 nan 0.000 0.499 1113 Y N 3.076 123.404 120.300 0.047 0.000 2.133 1113 Y HA 0.042 4.593 4.550 0.003 0.000 0.287 1113 Y C 0.690 176.580 175.900 -0.016 0.000 1.134 1113 Y CA 1.306 59.418 58.100 0.020 0.000 1.133 1113 Y CB 0.241 38.709 38.460 0.013 0.000 0.987 1113 Y HN 0.395 nan 8.280 nan 0.000 0.502 1114 S N 0.703 116.339 115.700 -0.107 0.000 2.746 1114 S HA 0.713 5.184 4.470 0.002 0.000 0.273 1114 S C -0.768 173.754 174.600 -0.131 0.000 1.172 1114 S CA -0.522 57.538 58.200 -0.234 0.000 1.116 1114 S CB -0.060 63.042 63.200 -0.163 0.000 1.057 1114 S HN 0.610 nan 8.310 nan 0.000 0.483 1115 A N 3.162 125.831 122.820 -0.250 0.000 2.351 1115 A HA 0.469 4.791 4.320 0.002 0.000 0.257 1115 A C 0.306 177.797 177.584 -0.154 0.000 1.087 1115 A CA -0.452 51.480 52.037 -0.175 0.000 0.798 1115 A CB 0.174 18.958 19.000 -0.359 0.000 1.033 1115 A HN 0.871 nan 8.150 nan 0.000 0.488 1116 E N 1.115 121.283 120.200 -0.054 0.000 2.351 1116 E HA 0.358 4.709 4.350 0.002 0.000 0.266 1116 E C -1.005 175.536 176.600 -0.099 0.000 1.031 1116 E CA 0.096 56.462 56.400 -0.055 0.000 0.911 1116 E CB 0.145 29.842 29.700 -0.005 0.000 0.986 1116 E HN 0.512 nan 8.360 nan 0.000 0.446 1117 L N 3.477 124.608 121.223 -0.153 0.000 2.301 1117 L HA 0.622 4.964 4.340 0.002 0.000 0.264 1117 L C -0.271 176.506 176.870 -0.155 0.000 1.016 1117 L CA -1.321 53.375 54.840 -0.240 0.000 0.821 1117 L CB 1.897 43.728 42.059 -0.379 0.000 1.346 1117 L HN 0.422 nan 8.230 nan 0.000 0.429 1118 R N 0.692 121.094 120.500 -0.162 0.000 2.534 1118 R HA 0.370 4.711 4.340 0.002 0.000 0.301 1118 R C -0.849 175.413 176.300 -0.064 0.000 0.961 1118 R CA -0.748 55.305 56.100 -0.079 0.000 0.871 1118 R CB 0.678 30.954 30.300 -0.040 0.000 1.170 1118 R HN 0.645 nan 8.270 nan 0.000 0.446 1119 N N 2.105 120.800 118.700 -0.009 0.000 2.727 1119 N HA -0.238 4.503 4.740 0.002 0.000 0.251 1119 N C -0.642 174.952 175.510 0.141 0.000 1.040 1119 N CA 0.860 53.944 53.050 0.056 0.000 0.712 1119 N CB -0.680 37.848 38.487 0.069 0.000 0.912 1119 N HN 0.627 nan 8.380 nan 0.000 0.545 1120 A N -0.561 122.318 122.820 0.098 0.000 2.507 1120 A HA 0.335 4.656 4.320 0.002 0.000 0.270 1120 A C 0.394 178.199 177.584 0.370 0.000 1.318 1120 A CA 0.273 52.399 52.037 0.148 0.000 0.924 1120 A CB 0.458 19.412 19.000 -0.076 0.000 1.061 1120 A HN 0.271 nan 8.150 nan 0.000 0.516 1121 T N 0.341 115.073 114.554 0.297 0.000 2.861 1121 T HA 0.731 5.083 4.350 0.002 0.000 0.287 1121 T C -0.352 174.244 174.700 -0.173 0.000 1.003 1121 T CA 0.159 62.338 62.100 0.132 0.000 0.977 1121 T CB 1.723 70.615 68.868 0.040 0.000 0.996 1121 T HN 0.745 nan 8.240 nan 0.000 0.448 1122 A N 1.610 124.219 122.820 -0.353 0.000 2.602 1122 A HA 0.988 5.310 4.320 0.002 0.000 0.290 1122 A C -1.592 175.833 177.584 -0.265 0.000 1.114 1122 A CA -0.895 50.820 52.037 -0.536 0.000 0.683 1122 A CB 1.234 19.462 19.000 -1.286 0.000 1.281 1122 A HN 1.188 nan 8.150 nan 0.000 0.416 1123 A N 0.885 123.580 122.820 -0.209 0.000 2.371 1123 A HA 0.690 5.011 4.320 0.002 0.000 0.311 1123 A C -0.284 177.253 177.584 -0.078 0.000 1.068 1123 A CA -0.588 51.390 52.037 -0.098 0.000 0.744 1123 A CB 0.835 19.794 19.000 -0.070 0.000 1.239 1123 A HN 0.790 nan 8.150 nan 0.000 0.435 1124 M N 1.777 121.364 119.600 -0.023 0.000 2.248 1124 M HA 0.183 4.665 4.480 0.002 0.000 0.345 1124 M C 0.084 176.381 176.300 -0.005 0.000 1.243 1124 M CA 0.863 56.165 55.300 0.003 0.000 1.090 1124 M CB 0.149 32.778 32.600 0.047 0.000 1.683 1124 M HN 0.707 nan 8.290 nan 0.000 0.450 1125 K N 3.925 124.321 120.400 -0.006 0.000 2.668 1125 K HA 0.200 4.522 4.320 0.002 0.000 0.246 1125 K C -0.748 175.851 176.600 -0.001 0.000 0.976 1125 K CA -0.345 55.937 56.287 -0.008 0.000 0.902 1125 K CB 0.634 33.122 32.500 -0.019 0.000 1.172 1125 K HN 0.716 nan 8.250 nan 0.000 0.452 1126 N N 4.721 123.422 118.700 0.003 0.000 2.727 1126 N HA -0.192 4.549 4.740 0.002 0.000 0.251 1126 N C -0.675 174.838 175.510 0.006 0.000 1.040 1126 N CA 1.363 54.414 53.050 0.002 0.000 0.712 1126 N CB -0.678 37.808 38.487 -0.002 0.000 0.912 1126 N HN 0.916 nan 8.380 nan 0.000 0.545 1127 Q N -4.760 115.049 119.800 0.015 0.000 2.385 1127 Q HA -0.205 4.137 4.340 0.002 0.000 0.215 1127 Q C -0.578 175.444 176.000 0.038 0.000 0.671 1127 Q CA 1.340 57.157 55.803 0.023 0.000 1.335 1127 Q CB -1.632 27.106 28.738 0.001 0.000 1.425 1127 Q HN 0.447 nan 8.270 nan 0.000 0.781 1128 V N -0.107 119.823 119.914 0.027 0.000 2.709 1128 V HA 0.810 4.932 4.120 0.002 0.000 0.308 1128 V C -0.293 175.804 176.094 0.005 0.000 1.062 1128 V CA -0.266 62.048 62.300 0.023 0.000 0.901 1128 V CB 2.061 33.886 31.823 0.005 0.000 1.003 1128 V HN 0.208 nan 8.190 nan 0.000 0.425 1129 A N 4.984 127.808 122.820 0.007 0.000 2.328 1129 A HA 0.705 5.027 4.320 0.002 0.000 0.318 1129 A C -0.110 177.419 177.584 -0.090 0.000 1.347 1129 A CA -0.634 51.363 52.037 -0.068 0.000 0.842 1129 A CB 0.446 19.425 19.000 -0.035 0.000 1.148 1129 A HN 0.803 nan 8.150 nan 0.000 0.499 1130 R N 1.436 121.857 120.500 -0.131 0.000 2.297 1130 R HA 0.465 4.807 4.340 0.002 0.000 0.308 1130 R C -1.461 174.757 176.300 -0.137 0.000 1.029 1130 R CA -0.164 55.910 56.100 -0.045 0.000 0.929 1130 R CB 1.053 31.343 30.300 -0.015 0.000 1.046 1130 R HN 0.585 nan 8.270 nan 0.000 0.461 1131 F N 1.633 121.611 119.950 0.046 0.000 2.405 1131 F HA 0.170 4.698 4.527 0.002 0.000 0.355 1131 F C 1.082 176.917 175.800 0.058 0.000 1.121 1131 F CA -0.664 57.382 58.000 0.077 0.000 1.112 1131 F CB 0.877 39.977 39.000 0.167 0.000 1.126 1131 F HN 0.437 nan 8.300 nan 0.000 0.481 1132 N N 3.410 122.193 118.700 0.139 0.000 2.421 1132 N HA -0.009 4.733 4.740 0.002 0.000 0.260 1132 N C -0.521 175.054 175.510 0.107 0.000 1.173 1132 N CA 0.047 53.154 53.050 0.094 0.000 0.960 1132 N CB -0.009 38.503 38.487 0.041 0.000 1.273 1132 N HN 0.753 nan 8.380 nan 0.000 0.497 1133 D N 2.323 122.790 120.400 0.112 0.000 2.828 1133 D HA -0.212 4.430 4.640 0.002 0.000 0.241 1133 D C -0.844 175.501 176.300 0.076 0.000 1.142 1133 D CA 0.263 54.319 54.000 0.093 0.000 0.755 1133 D CB -0.810 40.032 40.800 0.071 0.000 1.014 1133 D HN 0.504 nan 8.370 nan 0.000 0.420 1134 L N 1.568 122.837 121.223 0.076 0.000 2.410 1134 L HA 0.465 4.807 4.340 0.002 0.000 0.273 1134 L C 0.222 177.040 176.870 -0.087 0.000 1.152 1134 L CA 0.584 55.396 54.840 -0.047 0.000 0.855 1134 L CB 0.537 42.509 42.059 -0.146 0.000 1.129 1134 L HN 0.273 nan 8.230 nan 0.000 0.463 1135 R N 4.124 124.522 120.500 -0.170 0.000 2.725 1135 R HA 0.437 4.779 4.340 0.002 0.000 0.277 1135 R C -1.544 174.618 176.300 -0.229 0.000 0.987 1135 R CA -0.656 55.413 56.100 -0.051 0.000 0.901 1135 R CB 1.620 31.953 30.300 0.055 0.000 1.207 1135 R HN 0.443 nan 8.270 nan 0.000 0.463 1136 F N 1.903 121.878 119.950 0.041 0.000 2.335 1136 F HA 0.186 4.714 4.527 0.002 0.000 0.365 1136 F C 1.305 177.151 175.800 0.078 0.000 1.122 1136 F CA -0.533 57.494 58.000 0.044 0.000 1.151 1136 F CB 1.025 40.092 39.000 0.111 0.000 1.282 1136 F HN 0.260 nan 8.300 nan 0.000 0.513 1137 V N 2.437 122.428 119.914 0.128 0.000 2.255 1137 V HA -0.043 4.078 4.120 0.002 0.000 0.243 1137 V C 1.733 177.917 176.094 0.149 0.000 1.038 1137 V CA 1.319 63.683 62.300 0.108 0.000 1.008 1137 V CB -0.916 30.932 31.823 0.043 0.000 0.645 1137 V HN 0.787 nan 8.190 nan 0.000 0.449 1138 G N 1.133 110.034 108.800 0.168 0.000 2.491 1138 G HA2 0.323 4.284 3.960 0.002 0.000 0.242 1138 G HA3 0.323 4.284 3.960 0.002 0.000 0.242 1138 G C 0.049 175.149 174.900 0.333 0.000 1.266 1138 G CA -0.470 44.761 45.100 0.218 0.000 0.844 1138 G HN 0.653 nan 8.290 nan 0.000 0.571 1139 R N 0.465 121.088 120.500 0.206 0.000 2.490 1139 R HA 0.368 4.709 4.340 0.002 0.000 0.278 1139 R C 1.281 177.540 176.300 -0.069 0.000 1.069 1139 R CA 0.056 56.209 56.100 0.089 0.000 1.080 1139 R CB 0.971 31.287 30.300 0.026 0.000 1.030 1139 R HN 0.450 nan 8.270 nan 0.000 0.491 1140 S N 1.149 116.563 115.700 -0.477 0.000 2.453 1140 S HA 0.120 4.591 4.470 0.002 0.000 0.231 1140 S C 0.995 175.324 174.600 -0.452 0.000 1.005 1140 S CA 0.143 57.702 58.200 -1.068 0.000 0.949 1140 S CB -0.473 62.016 63.200 -1.185 0.000 0.774 1140 S HN 1.201 nan 8.310 nan 0.000 0.510 1141 G N 0.729 109.387 108.800 -0.236 0.000 2.587 1141 G HA2 -0.055 3.906 3.960 0.002 0.000 0.686 1141 G HA3 -0.055 3.906 3.960 0.002 0.000 0.686 1141 G C -0.825 174.000 174.900 -0.126 0.000 1.236 1141 G CA -0.864 44.157 45.100 -0.131 0.000 0.820 1141 G HN 0.478 nan 8.290 nan 0.000 0.645 1142 R N 0.554 121.006 120.500 -0.080 0.000 2.370 1142 R HA 0.464 4.806 4.340 0.002 0.000 0.309 1142 R C 1.553 177.805 176.300 -0.079 0.000 1.059 1142 R CA 1.445 57.502 56.100 -0.073 0.000 0.981 1142 R CB -0.058 30.214 30.300 -0.046 0.000 0.972 1142 R HN 2.452 nan 8.270 nan 0.000 0.437 1143 G N 3.132 111.874 108.800 -0.097 0.000 2.153 1143 G HA2 -0.296 3.666 3.960 0.002 0.000 0.252 1143 G HA3 -0.296 3.666 3.960 0.002 0.000 0.252 1143 G C -0.312 174.528 174.900 -0.100 0.000 0.994 1143 G CA 0.405 45.450 45.100 -0.091 0.000 0.698 1143 G HN 0.553 nan 8.290 nan 0.000 0.521 1144 K N -0.642 119.676 120.400 -0.136 0.000 2.480 1144 K HA 0.742 5.064 4.320 0.002 0.000 0.258 1144 K C -0.470 175.995 176.600 -0.226 0.000 0.990 1144 K CA -0.637 55.563 56.287 -0.145 0.000 0.857 1144 K CB 2.083 34.509 32.500 -0.122 0.000 1.384 1144 K HN 0.100 nan 8.250 nan 0.000 0.446 1145 S N 0.020 115.600 115.700 -0.200 0.000 2.810 1145 S HA 0.604 5.076 4.470 0.002 0.000 0.315 1145 S C -1.165 173.327 174.600 -0.179 0.000 1.138 1145 S CA -0.726 57.329 58.200 -0.241 0.000 0.889 1145 S CB 0.802 63.927 63.200 -0.126 0.000 1.236 1145 S HN 0.388 nan 8.310 nan 0.000 0.548 1146 F N 0.804 120.710 119.950 -0.073 0.000 2.492 1146 F HA 0.430 4.959 4.527 0.002 0.000 0.327 1146 F C 0.286 176.049 175.800 -0.061 0.000 1.079 1146 F CA -0.728 57.236 58.000 -0.060 0.000 0.967 1146 F CB 2.102 41.065 39.000 -0.062 0.000 1.169 1146 F HN 0.283 nan 8.300 nan 0.000 0.472 1147 T N 4.809 119.472 114.554 0.182 0.000 2.788 1147 T HA 0.230 4.581 4.350 0.002 0.000 0.296 1147 T C -0.557 174.144 174.700 0.001 0.000 1.009 1147 T CA -0.455 61.687 62.100 0.070 0.000 0.949 1147 T CB 0.739 69.636 68.868 0.049 0.000 0.946 1147 T HN 0.208 nan 8.240 nan 0.000 0.453 1148 L N 4.823 126.045 121.223 -0.003 0.000 2.315 1148 L HA 0.351 4.693 4.340 0.002 0.000 0.283 1148 L C -0.121 176.728 176.870 -0.035 0.000 1.089 1148 L CA 0.336 55.139 54.840 -0.062 0.000 0.833 1148 L CB 0.342 42.329 42.059 -0.120 0.000 1.170 1148 L HN 0.620 nan 8.230 nan 0.000 0.442 1149 T N 6.839 121.340 114.554 -0.089 0.000 2.788 1149 T HA 0.498 4.849 4.350 0.002 0.000 0.296 1149 T C 0.291 174.939 174.700 -0.087 0.000 1.009 1149 T CA -0.292 61.763 62.100 -0.076 0.000 0.949 1149 T CB 0.795 69.604 68.868 -0.099 0.000 0.946 1149 T HN 0.365 nan 8.240 nan 0.000 0.453 1150 I N 3.095 123.626 120.570 -0.065 0.000 2.365 1150 I HA 0.329 4.501 4.170 0.002 0.000 0.291 1150 I C 0.304 176.320 176.117 -0.167 0.000 1.004 1150 I CA -0.488 60.766 61.300 -0.078 0.000 1.311 1150 I CB 1.177 39.151 38.000 -0.043 0.000 1.401 1150 I HN 0.456 nan 8.210 nan 0.000 0.491 1151 T N 5.648 120.096 114.554 -0.178 0.000 2.864 1151 T HA 0.319 4.671 4.350 0.002 0.000 0.310 1151 T C -0.209 174.233 174.700 -0.431 0.000 1.040 1151 T CA -0.431 61.448 62.100 -0.368 0.000 0.977 1151 T CB 1.268 69.860 68.868 -0.460 0.000 0.976 1151 T HN 0.187 nan 8.240 nan 0.000 0.459 1152 V N 4.539 124.190 119.914 -0.439 0.000 2.368 1152 V HA 0.285 4.407 4.120 0.002 0.000 0.266 1152 V C -0.024 175.920 176.094 -0.249 0.000 1.045 1152 V CA -0.556 61.587 62.300 -0.262 0.000 0.899 1152 V CB -0.158 31.484 31.823 -0.302 0.000 1.006 1152 V HN 0.839 nan 8.190 nan 0.000 0.470 1153 F N 4.014 123.964 119.950 0.000 0.000 2.666 1153 F HA 0.158 4.687 4.527 0.002 0.000 0.362 1153 F C 1.596 177.414 175.800 0.029 0.000 1.190 1153 F CA -0.323 57.686 58.000 0.014 0.000 1.328 1153 F CB -0.524 38.482 39.000 0.010 0.000 1.682 1153 F HN 0.591 nan 8.300 nan 0.000 0.623 1154 T N -2.693 111.937 114.554 0.127 0.000 2.771 1154 T HA 0.127 4.478 4.350 0.002 0.000 0.290 1154 T C 0.090 174.852 174.700 0.104 0.000 1.005 1154 T CA -0.980 61.190 62.100 0.117 0.000 0.944 1154 T CB 1.007 69.942 68.868 0.111 0.000 1.147 1154 T HN 0.413 nan 8.240 nan 0.000 0.534 1155 N N 1.775 120.524 118.700 0.082 0.000 2.564 1155 N HA 0.333 5.074 4.740 0.002 0.000 0.248 1155 N C -2.322 173.220 175.510 0.053 0.000 0.986 1155 N CA -1.375 51.716 53.050 0.068 0.000 0.921 1155 N CB 0.777 39.299 38.487 0.059 0.000 1.136 1155 N HN 0.559 nan 8.380 nan 0.000 0.509 1156 P HA 0.468 nan 4.420 nan 0.000 0.278 1156 P C -2.947 174.378 177.300 0.042 0.000 1.266 1156 P CA -1.375 61.754 63.100 0.049 0.000 0.807 1156 P CB 0.461 32.184 31.700 0.037 0.000 1.094 1157 P HA 0.169 nan 4.420 nan 0.000 0.269 1157 P C -0.690 176.570 177.300 -0.067 0.000 1.209 1157 P CA 0.274 63.334 63.100 -0.066 0.000 0.776 1157 P CB 0.335 31.945 31.700 -0.150 0.000 0.876 1158 Q N 0.820 120.563 119.800 -0.095 0.000 2.330 1158 Q HA 0.519 4.860 4.340 0.002 0.000 0.269 1158 Q C -1.117 174.779 176.000 -0.174 0.000 1.022 1158 Q CA -0.962 54.817 55.803 -0.040 0.000 0.796 1158 Q CB 2.103 30.931 28.738 0.149 0.000 1.271 1158 Q HN 0.156 nan 8.270 nan 0.000 0.450 1159 V N 1.336 121.177 119.914 -0.121 0.000 2.483 1159 V HA 0.837 4.958 4.120 0.002 0.000 0.295 1159 V C -0.463 175.575 176.094 -0.093 0.000 1.035 1159 V CA -0.582 61.628 62.300 -0.150 0.000 0.896 1159 V CB 1.498 33.258 31.823 -0.105 0.000 0.986 1159 V HN 0.861 nan 8.190 nan 0.000 0.447 1160 A N 3.123 125.870 122.820 -0.123 0.000 2.435 1160 A HA 0.894 5.215 4.320 0.002 0.000 0.304 1160 A C -0.348 177.230 177.584 -0.010 0.000 1.064 1160 A CA -0.558 51.456 52.037 -0.037 0.000 0.727 1160 A CB 1.943 20.918 19.000 -0.042 0.000 1.284 1160 A HN 0.692 nan 8.150 nan 0.000 0.415 1161 T N 1.030 115.603 114.554 0.031 0.000 2.856 1161 T HA 0.446 4.797 4.350 0.002 0.000 0.283 1161 T C -0.807 173.945 174.700 0.086 0.000 1.008 1161 T CA -0.102 62.029 62.100 0.050 0.000 0.997 1161 T CB 0.840 69.730 68.868 0.037 0.000 0.992 1161 T HN 0.471 nan 8.240 nan 0.000 0.454 1162 Y N 3.398 123.689 120.300 -0.015 0.000 2.620 1162 Y HA 0.050 4.601 4.550 0.002 0.000 0.330 1162 Y C 1.970 177.826 175.900 -0.073 0.000 1.186 1162 Y CA -0.177 57.892 58.100 -0.051 0.000 1.467 1162 Y CB 0.413 38.803 38.460 -0.115 0.000 1.262 1162 Y HN 0.916 nan 8.280 nan 0.000 0.550 1163 H N 2.773 121.607 119.070 -0.393 0.000 2.492 1163 H HA -0.066 4.492 4.556 0.002 0.000 0.296 1163 H C 0.463 175.737 175.328 -0.089 0.000 1.095 1163 H CA 1.653 57.561 56.048 -0.233 0.000 1.281 1163 H CB 0.040 29.625 29.762 -0.295 0.000 1.374 1163 H HN 0.557 nan 8.280 nan 0.000 0.545 1164 R N -0.313 120.028 120.500 -0.264 0.000 2.836 1164 R HA 0.684 5.026 4.340 0.002 0.000 0.269 1164 R C -1.230 175.166 176.300 0.161 0.000 1.010 1164 R CA -0.607 55.533 56.100 0.066 0.000 0.930 1164 R CB 1.659 32.031 30.300 0.119 0.000 1.218 1164 R HN 0.266 nan 8.270 nan 0.000 0.473 1165 A N 2.178 125.051 122.820 0.088 0.000 2.286 1165 A HA 0.525 4.846 4.320 0.002 0.000 0.286 1165 A C -0.643 176.928 177.584 -0.022 0.000 1.097 1165 A CA -0.575 51.487 52.037 0.041 0.000 0.821 1165 A CB 0.515 19.529 19.000 0.023 0.000 1.076 1165 A HN 0.685 nan 8.150 nan 0.000 0.490 1166 I N 0.526 121.050 120.570 -0.076 0.000 2.436 1166 I HA 0.425 4.597 4.170 0.002 0.000 0.289 1166 I C -0.331 175.692 176.117 -0.156 0.000 1.010 1166 I CA -0.618 60.580 61.300 -0.171 0.000 1.098 1166 I CB 1.349 39.114 38.000 -0.392 0.000 1.266 1166 I HN 0.684 nan 8.210 nan 0.000 0.434 1167 K N 8.063 128.378 120.400 -0.141 0.000 2.201 1167 K HA 0.505 4.826 4.320 0.002 0.000 0.278 1167 K C -1.229 175.361 176.600 -0.017 0.000 1.027 1167 K CA -0.631 55.551 56.287 -0.175 0.000 0.909 1167 K CB 0.938 33.255 32.500 -0.305 0.000 1.062 1167 K HN 0.502 nan 8.250 nan 0.000 0.465 1168 I N 4.584 125.079 120.570 -0.124 0.000 2.439 1168 I HA 0.172 4.343 4.170 0.002 0.000 0.283 1168 I C 0.144 176.266 176.117 0.008 0.000 1.023 1168 I CA -0.464 60.840 61.300 0.007 0.000 1.100 1168 I CB 1.037 39.091 38.000 0.091 0.000 1.238 1168 I HN 0.724 nan 8.210 nan 0.000 0.445 1169 T N 1.745 116.350 114.554 0.085 0.000 2.907 1169 T HA 0.565 4.916 4.350 0.002 0.000 0.290 1169 T C 1.210 175.904 174.700 -0.009 0.000 1.066 1169 T CA -0.658 61.475 62.100 0.056 0.000 1.012 1169 T CB 2.187 71.156 68.868 0.167 0.000 1.184 1169 T HN 0.099 nan 8.240 nan 0.000 0.522 1170 V N 1.098 121.003 119.914 -0.015 0.000 2.287 1170 V HA -0.152 3.970 4.120 0.002 0.000 0.248 1170 V C 2.162 178.207 176.094 -0.082 0.000 1.053 1170 V CA 2.184 64.462 62.300 -0.037 0.000 1.027 1170 V CB -0.662 31.146 31.823 -0.025 0.000 0.646 1170 V HN 0.898 nan 8.190 nan 0.000 0.447 1171 D N -0.566 119.783 120.400 -0.086 0.000 2.271 1171 D HA 0.258 4.900 4.640 0.002 0.000 0.206 1171 D C 1.298 177.460 176.300 -0.230 0.000 0.967 1171 D CA 1.235 55.158 54.000 -0.129 0.000 0.867 1171 D CB 0.298 41.048 40.800 -0.085 0.000 0.960 1171 D HN 0.536 nan 8.370 nan 0.000 0.509 1172 G N 1.795 110.425 108.800 -0.285 0.000 2.632 1172 G HA2 -0.190 3.772 3.960 0.002 0.000 0.224 1172 G HA3 -0.190 3.772 3.960 0.002 0.000 0.224 1172 G C -2.518 171.968 174.900 -0.689 0.000 1.341 1172 G CA -0.638 44.089 45.100 -0.623 0.000 0.880 1172 G HN 0.032 nan 8.290 nan 0.000 0.566 1173 P HA 0.196 nan 4.420 nan 0.000 0.263 1173 P C 0.419 177.652 177.300 -0.111 0.000 1.195 1173 P CA 0.362 63.322 63.100 -0.233 0.000 0.762 1173 P CB 0.450 32.095 31.700 -0.091 0.000 0.799 1174 R N 0.000 120.493 120.500 -0.011 0.000 2.786 1174 R HA 0.000 4.341 4.340 0.002 0.000 0.208 1174 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 1174 R CB 0.000 30.303 30.300 0.005 0.000 0.687 1174 R HN 0.000 nan 8.270 nan 0.000 0.535