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 3dwy_1_A DATA FIRST_RESID 1084 DATA SEQUENCE IFKPEELRQA LMPTLEALYR QDPESLPFRQ PVDPQLLGIP DYFDIVKNPM DATA SEQUENCE DLSTIKRKLD TGQYQEPWQY VDDVWLMFNN AWLYNRKTSR VYKFCSKLAE DATA SEQUENCE VFEQEIDPVM QSLG 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 1084 I HA 0.000 nan 4.170 nan 0.000 0.288 1084 I C 0.000 175.917 176.117 -0.333 0.000 1.063 1084 I CA 0.000 61.205 61.300 -0.159 0.000 1.566 1084 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 1085 F N 3.791 123.758 119.950 0.027 0.000 2.469 1085 F HA 0.693 5.219 4.527 -0.000 0.000 0.332 1085 F C 0.759 176.565 175.800 0.010 0.000 1.103 1085 F CA -0.972 57.039 58.000 0.018 0.000 0.979 1085 F CB 2.061 41.072 39.000 0.018 0.000 1.137 1085 F HN 0.486 nan 8.300 nan 0.000 0.463 1086 K N 4.726 125.228 120.400 0.171 0.000 2.276 1086 K HA 0.164 4.484 4.320 0.000 0.000 0.283 1086 K C -1.849 174.815 176.600 0.105 0.000 1.044 1086 K CA -1.444 54.904 56.287 0.102 0.000 0.944 1086 K CB 1.058 33.593 32.500 0.059 0.000 1.012 1086 K HN 0.275 nan 8.250 nan 0.000 0.472 1087 P HA -0.257 nan 4.420 nan 0.000 0.215 1087 P C 1.086 178.401 177.300 0.024 0.000 1.153 1087 P CA 1.522 64.648 63.100 0.042 0.000 0.853 1087 P CB 0.252 31.964 31.700 0.021 0.000 0.788 1088 E N 1.216 121.429 120.200 0.022 0.000 2.152 1088 E HA -0.182 4.168 4.350 0.000 0.000 0.192 1088 E C 1.694 178.304 176.600 0.015 0.000 0.983 1088 E CA 1.186 57.593 56.400 0.011 0.000 0.818 1088 E CB -0.798 28.906 29.700 0.008 0.000 0.758 1088 E HN 0.342 nan 8.360 nan 0.000 0.467 1089 E N 0.866 121.088 120.200 0.037 0.000 2.072 1089 E HA -0.058 4.292 4.350 0.000 0.000 0.190 1089 E C 2.366 178.993 176.600 0.046 0.000 0.982 1089 E CA 0.752 57.181 56.400 0.048 0.000 0.803 1089 E CB -0.163 29.582 29.700 0.074 0.000 0.755 1089 E HN 0.203 nan 8.360 nan 0.000 0.453 1090 L N 1.420 122.674 121.223 0.053 0.000 2.012 1090 L HA -0.230 4.110 4.340 0.000 0.000 0.210 1090 L C 2.723 179.539 176.870 -0.090 0.000 1.073 1090 L CA 1.532 56.352 54.840 -0.034 0.000 0.748 1090 L CB -0.135 41.879 42.059 -0.076 0.000 0.891 1090 L HN -0.003 nan 8.230 nan 0.000 0.431 1091 R N -0.589 119.877 120.500 -0.057 0.000 2.091 1091 R HA -0.262 4.079 4.340 0.000 0.000 0.238 1091 R C 2.380 178.637 176.300 -0.071 0.000 1.136 1091 R CA 2.149 58.208 56.100 -0.070 0.000 0.959 1091 R CB -0.418 29.861 30.300 -0.034 0.000 0.856 1091 R HN 0.570 nan 8.270 nan 0.000 0.437 1092 Q N -0.269 119.507 119.800 -0.040 0.000 2.084 1092 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 1092 Q C 1.897 177.874 176.000 -0.039 0.000 0.978 1092 Q CA 1.720 57.505 55.803 -0.030 0.000 0.844 1092 Q CB -0.121 28.611 28.738 -0.010 0.000 0.898 1092 Q HN 0.491 nan 8.270 nan 0.000 0.426 1093 A N 0.394 123.188 122.820 -0.044 0.000 1.930 1093 A HA -0.100 4.220 4.320 0.000 0.000 0.217 1093 A C 1.923 179.454 177.584 -0.087 0.000 1.175 1093 A CA 1.075 53.085 52.037 -0.045 0.000 0.627 1093 A CB -0.398 18.588 19.000 -0.024 0.000 0.815 1093 A HN 0.439 nan 8.150 nan 0.000 0.443 1094 L N -1.978 119.145 121.223 -0.168 0.000 2.307 1094 L HA 0.015 4.355 4.340 0.000 0.000 0.211 1094 L C 2.533 179.281 176.870 -0.204 0.000 1.099 1094 L CA 0.669 55.335 54.840 -0.289 0.000 0.816 1094 L CB -0.327 41.339 42.059 -0.655 0.000 0.952 1094 L HN 0.373 nan 8.230 nan 0.000 0.455 1095 M N 1.152 120.677 119.600 -0.125 0.000 2.082 1095 M HA -0.124 4.356 4.480 0.000 0.000 0.258 1095 M C -0.745 175.567 176.300 0.019 0.000 1.069 1095 M CA 2.259 57.534 55.300 -0.041 0.000 1.102 1095 M CB -1.225 31.356 32.600 -0.031 0.000 1.336 1095 M HN -0.077 nan 8.290 nan 0.000 0.404 1096 P HA -0.161 nan 4.420 nan 0.000 0.217 1096 P C 1.519 178.865 177.300 0.076 0.000 1.151 1096 P CA 2.494 65.615 63.100 0.035 0.000 0.849 1096 P CB -0.738 30.971 31.700 0.015 0.000 0.787 1097 T N -3.047 111.563 114.554 0.095 0.000 2.821 1097 T HA -0.111 4.239 4.350 0.000 0.000 0.267 1097 T C 1.746 176.621 174.700 0.293 0.000 1.046 1097 T CA 0.767 62.975 62.100 0.180 0.000 1.139 1097 T CB -1.150 67.838 68.868 0.201 0.000 0.871 1097 T HN -0.082 nan 8.240 nan 0.000 0.454 1098 L N 1.393 122.793 121.223 0.296 0.000 2.056 1098 L HA 0.132 4.472 4.340 0.000 0.000 0.207 1098 L C 2.530 179.586 176.870 0.309 0.000 1.078 1098 L CA 1.694 56.731 54.840 0.328 0.000 0.749 1098 L CB -0.802 41.457 42.059 0.334 0.000 0.901 1098 L HN 0.308 nan 8.230 nan 0.000 0.433 1099 E N -0.495 119.833 120.200 0.213 0.000 2.085 1099 E HA -0.244 4.106 4.350 0.000 0.000 0.194 1099 E C 2.178 178.884 176.600 0.177 0.000 0.994 1099 E CA 1.158 57.665 56.400 0.178 0.000 0.801 1099 E CB -0.306 29.445 29.700 0.084 0.000 0.743 1099 E HN 0.643 nan 8.360 nan 0.000 0.453 1100 A N 1.321 124.227 122.820 0.144 0.000 1.908 1100 A HA -0.198 4.122 4.320 0.000 0.000 0.218 1100 A C 2.197 179.846 177.584 0.109 0.000 1.181 1100 A CA 1.187 53.291 52.037 0.112 0.000 0.627 1100 A CB -0.703 18.357 19.000 0.100 0.000 0.818 1100 A HN 0.131 nan 8.150 nan 0.000 0.445 1101 L N -2.404 118.895 121.223 0.127 0.000 1.970 1101 L HA -0.241 4.099 4.340 0.000 0.000 0.212 1101 L C 2.616 179.497 176.870 0.017 0.000 1.071 1101 L CA 1.934 56.800 54.840 0.043 0.000 0.751 1101 L CB -0.986 41.063 42.059 -0.017 0.000 0.889 1101 L HN 0.446 nan 8.230 nan 0.000 0.432 1102 Y N 0.307 120.635 120.300 0.045 0.000 2.241 1102 Y HA -0.210 4.340 4.550 0.001 0.000 0.286 1102 Y C 2.729 178.647 175.900 0.029 0.000 1.166 1102 Y CA 1.137 59.261 58.100 0.041 0.000 1.203 1102 Y CB -0.125 38.359 38.460 0.040 0.000 0.977 1102 Y HN 0.090 nan 8.280 nan 0.000 0.529 1103 R N 0.070 120.672 120.500 0.171 0.000 2.276 1103 R HA -0.017 4.323 4.340 0.000 0.000 0.203 1103 R C -0.008 176.320 176.300 0.048 0.000 1.017 1103 R CA 0.382 56.541 56.100 0.098 0.000 1.010 1103 R CB -0.197 30.147 30.300 0.074 0.000 0.900 1103 R HN 0.319 nan 8.270 nan 0.000 0.469 1104 Q N 1.793 121.608 119.800 0.026 0.000 2.307 1104 Q HA 0.081 4.421 4.340 0.000 0.000 0.261 1104 Q C -0.587 175.385 176.000 -0.047 0.000 1.051 1104 Q CA 0.446 56.231 55.803 -0.029 0.000 0.911 1104 Q CB 0.843 29.546 28.738 -0.058 0.000 1.227 1104 Q HN -0.026 nan 8.270 nan 0.000 0.418 1105 D N 3.995 124.361 120.400 -0.057 0.000 2.481 1105 D HA 0.266 4.906 4.640 0.000 0.000 0.246 1105 D C -1.770 174.466 176.300 -0.106 0.000 1.109 1105 D CA -1.644 52.324 54.000 -0.054 0.000 0.845 1105 D CB 1.719 42.515 40.800 -0.007 0.000 1.160 1105 D HN 0.205 nan 8.370 nan 0.000 0.534 1106 P HA 0.160 nan 4.420 nan 0.000 0.261 1106 P C 0.463 177.580 177.300 -0.306 0.000 1.268 1106 P CA 0.177 63.185 63.100 -0.153 0.000 0.833 1106 P CB 0.878 32.563 31.700 -0.024 0.000 1.231 1107 E N 0.749 120.628 120.200 -0.534 0.000 2.204 1107 E HA -0.117 4.233 4.350 0.000 0.000 0.194 1107 E C 2.141 178.788 176.600 0.078 0.000 0.989 1107 E CA 1.519 57.568 56.400 -0.584 0.000 0.824 1107 E CB -0.498 28.911 29.700 -0.484 0.000 0.756 1107 E HN 0.371 nan 8.360 nan 0.000 0.477 1108 S N 0.274 116.008 115.700 0.057 0.000 2.453 1108 S HA -0.057 4.413 4.470 0.000 0.000 0.231 1108 S C 1.896 176.608 174.600 0.186 0.000 1.005 1108 S CA 0.377 58.665 58.200 0.146 0.000 0.949 1108 S CB -0.341 62.855 63.200 -0.007 0.000 0.774 1108 S HN 0.186 nan 8.310 nan 0.000 0.510 1109 L N 1.320 122.627 121.223 0.140 0.000 2.042 1109 L HA -0.006 4.334 4.340 0.000 0.000 0.210 1109 L C -0.669 176.183 176.870 -0.029 0.000 1.076 1109 L CA 1.217 56.102 54.840 0.076 0.000 0.749 1109 L CB -1.841 40.278 42.059 0.099 0.000 0.893 1109 L HN 0.283 nan 8.230 nan 0.000 0.432 1110 P HA -0.121 nan 4.420 nan 0.000 0.230 1110 P C 0.865 177.758 177.300 -0.679 0.000 1.158 1110 P CA 1.331 64.135 63.100 -0.494 0.000 0.769 1110 P CB 0.007 31.230 31.700 -0.795 0.000 0.807 1111 F N -1.930 117.993 119.950 -0.044 0.000 2.678 1111 F HA 0.285 4.812 4.527 -0.000 0.000 0.305 1111 F C 1.929 177.647 175.800 -0.138 0.000 1.090 1111 F CA -0.154 57.785 58.000 -0.101 0.000 1.272 1111 F CB -0.227 38.695 39.000 -0.130 0.000 1.060 1111 F HN -0.268 nan 8.300 nan 0.000 0.576 1112 R N 0.732 121.230 120.500 -0.004 0.000 2.316 1112 R HA 0.019 4.359 4.340 0.000 0.000 0.202 1112 R C 0.222 176.557 176.300 0.058 0.000 1.029 1112 R CA 0.582 56.688 56.100 0.011 0.000 1.018 1112 R CB -0.020 30.329 30.300 0.082 0.000 0.888 1112 R HN 0.268 nan 8.270 nan 0.000 0.471 1113 Q N -0.571 119.237 119.800 0.013 0.000 2.482 1113 Q HA 0.410 4.750 4.340 0.000 0.000 0.286 1113 Q C -3.156 172.834 176.000 -0.017 0.000 1.007 1113 Q CA -2.928 52.881 55.803 0.010 0.000 0.801 1113 Q CB 1.143 29.881 28.738 -0.000 0.000 1.455 1113 Q HN -0.256 nan 8.270 nan 0.000 0.398 1114 P HA 0.126 nan 4.420 nan 0.000 0.269 1114 P C -0.305 176.951 177.300 -0.073 0.000 1.209 1114 P CA -0.392 62.704 63.100 -0.007 0.000 0.776 1114 P CB 0.497 32.215 31.700 0.030 0.000 0.876 1115 V N 3.199 123.039 119.914 -0.123 0.000 2.485 1115 V HA -0.005 4.115 4.120 0.000 0.000 0.287 1115 V C 0.690 176.632 176.094 -0.254 0.000 1.022 1115 V CA 0.721 62.836 62.300 -0.309 0.000 1.067 1115 V CB -0.124 31.322 31.823 -0.629 0.000 0.967 1115 V HN 0.549 nan 8.190 nan 0.000 0.479 1116 D N 7.546 127.802 120.400 -0.240 0.000 2.454 1116 D HA 0.319 4.959 4.640 0.000 0.000 0.225 1116 D C -1.779 174.358 176.300 -0.271 0.000 1.081 1116 D CA -1.970 51.923 54.000 -0.178 0.000 0.864 1116 D CB 2.244 42.989 40.800 -0.093 0.000 1.040 1116 D HN 0.223 nan 8.370 nan 0.000 0.517 1117 P HA -0.126 nan 4.420 nan 0.000 0.218 1117 P C 1.197 178.381 177.300 -0.193 0.000 1.149 1117 P CA 0.802 63.675 63.100 -0.377 0.000 0.817 1117 P CB 0.508 31.881 31.700 -0.544 0.000 0.785 1118 Q N 0.099 119.825 119.800 -0.122 0.000 2.046 1118 Q HA -0.111 4.230 4.340 0.000 0.000 0.200 1118 Q C 2.009 177.972 176.000 -0.061 0.000 0.975 1118 Q CA 1.616 57.383 55.803 -0.059 0.000 0.836 1118 Q CB -1.281 27.447 28.738 -0.017 0.000 0.896 1118 Q HN 0.161 nan 8.270 nan 0.000 0.428 1119 L N -0.358 120.822 121.223 -0.072 0.000 2.083 1119 L HA -0.132 4.208 4.340 0.000 0.000 0.209 1119 L C 2.099 178.922 176.870 -0.079 0.000 1.083 1119 L CA 0.857 55.657 54.840 -0.067 0.000 0.752 1119 L CB -0.304 41.714 42.059 -0.068 0.000 0.899 1119 L HN 0.264 nan 8.230 nan 0.000 0.433 1120 L N -0.333 120.823 121.223 -0.112 0.000 2.554 1120 L HA 0.102 4.442 4.340 0.000 0.000 0.226 1120 L C 1.306 178.130 176.870 -0.077 0.000 1.137 1120 L CA 0.285 55.059 54.840 -0.110 0.000 0.863 1120 L CB -0.553 41.406 42.059 -0.167 0.000 0.985 1120 L HN 0.433 nan 8.230 nan 0.000 0.451 1121 G N 2.220 110.980 108.800 -0.067 0.000 2.395 1121 G HA2 -0.294 3.666 3.960 0.000 0.000 0.300 1121 G HA3 -0.294 3.666 3.960 0.000 0.000 0.300 1121 G C 0.345 175.227 174.900 -0.030 0.000 0.998 1121 G CA 0.658 45.733 45.100 -0.042 0.000 1.046 1121 G HN 0.601 nan 8.290 nan 0.000 0.513 1122 I N -2.722 117.817 120.570 -0.053 0.000 2.692 1122 I HA 0.376 4.546 4.170 0.000 0.000 0.285 1122 I C -1.014 175.095 176.117 -0.013 0.000 1.191 1122 I CA -2.715 58.586 61.300 0.000 0.000 1.128 1122 I CB 1.235 39.257 38.000 0.036 0.000 1.585 1122 I HN -0.087 nan 8.210 nan 0.000 0.558 1123 P HA -0.178 nan 4.420 nan 0.000 0.225 1123 P C 0.763 178.088 177.300 0.043 0.000 1.148 1123 P CA 1.187 64.292 63.100 0.009 0.000 0.779 1123 P CB 0.060 31.775 31.700 0.024 0.000 0.780 1124 D N -1.501 118.954 120.400 0.093 0.000 2.363 1124 D HA -0.198 4.442 4.640 0.000 0.000 0.220 1124 D C 1.859 178.246 176.300 0.144 0.000 0.994 1124 D CA 0.200 54.283 54.000 0.138 0.000 0.890 1124 D CB -1.204 39.703 40.800 0.179 0.000 0.906 1124 D HN 0.155 nan 8.370 nan 0.000 0.530 1125 Y N 0.828 121.044 120.300 -0.141 0.000 2.145 1125 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 1125 Y C 1.449 177.235 175.900 -0.190 0.000 1.145 1125 Y CA 1.539 59.384 58.100 -0.425 0.000 1.148 1125 Y CB -0.353 37.634 38.460 -0.788 0.000 0.981 1125 Y HN -0.158 nan 8.280 nan 0.000 0.507 1126 F N 0.332 120.254 119.950 -0.047 0.000 2.748 1126 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 1126 F C 1.844 177.599 175.800 -0.075 0.000 1.154 1126 F CA 0.411 58.351 58.000 -0.099 0.000 1.446 1126 F CB -0.604 38.400 39.000 0.006 0.000 1.112 1126 F HN 0.116 nan 8.300 nan 0.000 0.584 1127 D N -0.190 120.286 120.400 0.127 0.000 2.224 1127 D HA -0.079 4.561 4.640 0.000 0.000 0.205 1127 D C 2.309 178.642 176.300 0.056 0.000 0.965 1127 D CA 0.996 55.048 54.000 0.087 0.000 0.852 1127 D CB 0.366 41.217 40.800 0.086 0.000 0.947 1127 D HN 0.180 nan 8.370 nan 0.000 0.494 1128 I N -0.003 120.583 120.570 0.026 0.000 3.039 1128 I HA 0.011 4.181 4.170 0.000 0.000 0.270 1128 I C 0.699 176.782 176.117 -0.056 0.000 1.150 1128 I CA 0.487 61.803 61.300 0.026 0.000 1.448 1128 I CB 0.050 38.136 38.000 0.143 0.000 1.197 1128 I HN -0.286 nan 8.210 nan 0.000 0.450 1129 V N 3.999 123.773 119.914 -0.232 0.000 2.288 1129 V HA 0.192 4.313 4.120 0.000 0.000 0.266 1129 V C 1.226 177.290 176.094 -0.049 0.000 1.048 1129 V CA -0.365 61.789 62.300 -0.243 0.000 0.842 1129 V CB 1.050 32.473 31.823 -0.667 0.000 1.064 1129 V HN 0.185 nan 8.190 nan 0.000 0.472 1130 K N 2.704 123.089 120.400 -0.026 0.000 2.167 1130 K HA 0.078 4.398 4.320 0.000 0.000 0.203 1130 K C 0.431 176.993 176.600 -0.063 0.000 1.052 1130 K CA 0.777 57.045 56.287 -0.032 0.000 0.956 1130 K CB 0.058 32.547 32.500 -0.018 0.000 0.735 1130 K HN 0.560 nan 8.250 nan 0.000 0.451 1131 N N 1.955 120.637 118.700 -0.031 0.000 2.851 1131 N HA 0.165 4.905 4.740 0.000 0.000 0.248 1131 N C -2.773 172.743 175.510 0.010 0.000 1.221 1131 N CA -1.270 51.764 53.050 -0.026 0.000 0.847 1131 N CB 1.540 40.022 38.487 -0.009 0.000 1.150 1131 N HN -0.041 nan 8.380 nan 0.000 0.507 1132 P HA 0.082 nan 4.420 nan 0.000 0.269 1132 P C -0.698 176.644 177.300 0.069 0.000 1.209 1132 P CA -0.175 63.010 63.100 0.143 0.000 0.776 1132 P CB 0.903 32.776 31.700 0.289 0.000 0.876 1133 M N 2.515 122.152 119.600 0.062 0.000 2.465 1133 M HA 0.404 4.884 4.480 0.000 0.000 0.284 1133 M C -1.852 174.450 176.300 0.003 0.000 1.212 1133 M CA -0.476 54.824 55.300 0.001 0.000 0.910 1133 M CB 2.099 34.660 32.600 -0.066 0.000 1.725 1133 M HN 0.512 nan 8.290 nan 0.000 0.477 1134 D N 3.058 123.450 120.400 -0.013 0.000 2.615 1134 D HA 0.293 4.933 4.640 0.000 0.000 0.267 1134 D C -0.115 176.162 176.300 -0.038 0.000 1.236 1134 D CA -0.550 53.450 54.000 0.001 0.000 0.839 1134 D CB 0.757 41.579 40.800 0.037 0.000 1.380 1134 D HN 0.672 nan 8.370 nan 0.000 0.433 1135 L N 0.579 121.765 121.223 -0.062 0.000 2.046 1135 L HA -0.195 4.146 4.340 0.000 0.000 0.208 1135 L C 2.717 179.657 176.870 0.117 0.000 1.077 1135 L CA 2.051 56.832 54.840 -0.099 0.000 0.747 1135 L CB -0.624 41.159 42.059 -0.459 0.000 0.896 1135 L HN 0.580 nan 8.230 nan 0.000 0.432 1136 S N -1.433 114.353 115.700 0.143 0.000 2.382 1136 S HA -0.178 4.292 4.470 0.000 0.000 0.228 1136 S C 1.916 176.580 174.600 0.106 0.000 1.027 1136 S CA 1.678 59.985 58.200 0.179 0.000 0.991 1136 S CB -0.661 62.617 63.200 0.129 0.000 0.823 1136 S HN 0.370 nan 8.310 nan 0.000 0.469 1137 T N 2.503 117.097 114.554 0.066 0.000 2.857 1137 T HA 0.195 4.545 4.350 0.000 0.000 0.266 1137 T C 1.730 176.462 174.700 0.054 0.000 1.048 1137 T CA 1.322 63.445 62.100 0.038 0.000 1.139 1137 T CB -0.406 68.474 68.868 0.019 0.000 0.874 1137 T HN 0.408 nan 8.240 nan 0.000 0.455 1138 I N 0.822 121.447 120.570 0.091 0.000 2.226 1138 I HA -0.158 4.012 4.170 0.000 0.000 0.245 1138 I C 2.671 178.933 176.117 0.242 0.000 1.100 1138 I CA 1.225 62.640 61.300 0.192 0.000 1.374 1138 I CB -0.312 37.753 38.000 0.108 0.000 1.057 1138 I HN 0.163 nan 8.210 nan 0.000 0.413 1139 K N 1.191 121.715 120.400 0.207 0.000 2.009 1139 K HA -0.261 4.059 4.320 0.000 0.000 0.210 1139 K C 2.389 179.035 176.600 0.076 0.000 1.049 1139 K CA 1.701 58.087 56.287 0.165 0.000 0.929 1139 K CB -0.165 32.426 32.500 0.151 0.000 0.714 1139 K HN 0.134 nan 8.250 nan 0.000 0.440 1140 R N 0.959 121.484 120.500 0.042 0.000 2.091 1140 R HA -0.163 4.177 4.340 0.000 0.000 0.238 1140 R C 2.032 178.293 176.300 -0.066 0.000 1.136 1140 R CA 1.895 57.988 56.100 -0.011 0.000 0.959 1140 R CB 0.009 30.300 30.300 -0.015 0.000 0.856 1140 R HN 0.143 nan 8.270 nan 0.000 0.437 1141 K N 0.041 120.373 120.400 -0.112 0.000 2.057 1141 K HA -0.135 4.185 4.320 0.000 0.000 0.206 1141 K C 2.018 178.422 176.600 -0.327 0.000 1.050 1141 K CA 1.064 57.148 56.287 -0.339 0.000 0.935 1141 K CB -0.183 31.939 32.500 -0.631 0.000 0.715 1141 K HN 0.106 nan 8.250 nan 0.000 0.439 1142 L N 1.648 122.855 121.223 -0.027 0.000 2.141 1142 L HA -0.144 4.196 4.340 0.000 0.000 0.209 1142 L C 1.219 178.090 176.870 0.002 0.000 1.094 1142 L CA 1.897 56.805 54.840 0.113 0.000 0.763 1142 L CB -0.250 41.928 42.059 0.198 0.000 0.908 1142 L HN 0.080 nan 8.230 nan 0.000 0.437 1143 D N -1.180 119.210 120.400 -0.018 0.000 2.277 1143 D HA -0.039 4.601 4.640 0.000 0.000 0.208 1143 D C 1.389 177.662 176.300 -0.044 0.000 0.962 1143 D CA 1.456 55.439 54.000 -0.028 0.000 0.865 1143 D CB 0.061 40.848 40.800 -0.023 0.000 0.939 1143 D HN 0.517 nan 8.370 nan 0.000 0.510 1144 T N -3.373 111.138 114.554 -0.072 0.000 3.266 1144 T HA 0.436 4.786 4.350 0.000 0.000 0.278 1144 T C 1.309 175.955 174.700 -0.090 0.000 1.010 1144 T CA 0.049 62.104 62.100 -0.075 0.000 0.909 1144 T CB 0.391 69.211 68.868 -0.080 0.000 1.122 1144 T HN 0.092 nan 8.240 nan 0.000 0.536 1145 G N 1.865 110.615 108.800 -0.084 0.000 2.258 1145 G HA2 -0.332 3.628 3.960 0.000 0.000 0.274 1145 G HA3 -0.332 3.628 3.960 0.000 0.000 0.274 1145 G C 0.658 175.489 174.900 -0.115 0.000 1.021 1145 G CA 0.678 45.734 45.100 -0.073 0.000 0.798 1145 G HN 0.603 nan 8.290 nan 0.000 0.507 1146 Q N -1.615 118.050 119.800 -0.227 0.000 2.432 1146 Q HA 0.100 4.441 4.340 0.000 0.000 0.205 1146 Q C -0.050 175.746 176.000 -0.340 0.000 0.945 1146 Q CA 0.539 56.157 55.803 -0.308 0.000 0.924 1146 Q CB 0.309 28.804 28.738 -0.406 0.000 1.016 1146 Q HN 0.680 nan 8.270 nan 0.000 0.503 1147 Y N 0.726 120.971 120.300 -0.092 0.000 2.434 1147 Y HA 0.140 4.690 4.550 -0.000 0.000 0.341 1147 Y C 0.809 176.614 175.900 -0.158 0.000 0.965 1147 Y CA -0.639 57.371 58.100 -0.150 0.000 1.205 1147 Y CB 0.899 39.279 38.460 -0.133 0.000 1.121 1147 Y HN -0.017 nan 8.280 nan 0.000 0.507 1148 Q N 2.029 121.813 119.800 -0.027 0.000 2.172 1148 Q HA 0.072 4.412 4.340 0.000 0.000 0.200 1148 Q C 0.817 176.789 176.000 -0.046 0.000 0.964 1148 Q CA 1.432 57.226 55.803 -0.015 0.000 0.855 1148 Q CB 0.360 29.101 28.738 0.005 0.000 0.918 1148 Q HN 0.767 nan 8.270 nan 0.000 0.444 1149 E N 0.130 120.195 120.200 -0.226 0.000 2.317 1149 E HA 0.267 4.617 4.350 0.000 0.000 0.270 1149 E C -2.531 173.763 176.600 -0.511 0.000 0.885 1149 E CA -2.107 54.080 56.400 -0.355 0.000 0.760 1149 E CB 0.864 30.459 29.700 -0.174 0.000 1.227 1149 E HN -0.210 nan 8.360 nan 0.000 0.434 1150 P HA -0.201 nan 4.420 nan 0.000 0.216 1150 P C 1.625 178.876 177.300 -0.081 0.000 1.150 1150 P CA 2.110 65.039 63.100 -0.285 0.000 0.843 1150 P CB -0.072 31.496 31.700 -0.220 0.000 0.787 1151 W N 0.228 121.511 121.300 -0.029 0.000 2.421 1151 W HA -0.092 4.569 4.660 0.000 0.000 0.270 1151 W C 1.285 177.804 176.519 -0.000 0.000 1.233 1151 W CA 0.652 58.007 57.345 0.017 0.000 1.226 1151 W CB -1.536 27.941 29.460 0.027 0.000 1.121 1151 W HN 0.114 nan 8.180 nan 0.000 0.579 1152 Q N 0.215 119.602 119.800 -0.687 0.000 2.119 1152 Q HA -0.224 4.116 4.340 0.000 0.000 0.201 1152 Q C 2.212 177.950 176.000 -0.436 0.000 0.972 1152 Q CA 2.053 57.502 55.803 -0.591 0.000 0.847 1152 Q CB -0.725 27.632 28.738 -0.634 0.000 0.903 1152 Q HN 0.392 nan 8.270 nan 0.000 0.433 1153 Y N 0.805 120.566 120.300 -0.899 0.000 2.114 1153 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 1153 Y C 2.033 177.681 175.900 -0.422 0.000 1.143 1153 Y CA 1.273 58.663 58.100 -1.182 0.000 1.135 1153 Y CB -0.370 37.479 38.460 -1.018 0.000 0.980 1153 Y HN -0.173 nan 8.280 nan 0.000 0.499 1154 V N 0.965 120.774 119.914 -0.175 0.000 2.332 1154 V HA -0.332 3.789 4.120 0.000 0.000 0.248 1154 V C 2.061 178.204 176.094 0.081 0.000 1.055 1154 V CA 2.279 64.622 62.300 0.072 0.000 1.038 1154 V CB -0.757 31.288 31.823 0.370 0.000 0.651 1154 V HN 0.412 nan 8.190 nan 0.000 0.450 1155 D N -0.143 120.307 120.400 0.085 0.000 2.123 1155 D HA -0.161 4.479 4.640 0.000 0.000 0.196 1155 D C 1.967 178.246 176.300 -0.035 0.000 0.992 1155 D CA 1.385 55.453 54.000 0.114 0.000 0.833 1155 D CB -0.367 40.540 40.800 0.179 0.000 0.954 1155 D HN 0.398 nan 8.370 nan 0.000 0.455 1156 D N -0.328 119.969 120.400 -0.172 0.000 2.144 1156 D HA -0.089 4.551 4.640 0.000 0.000 0.199 1156 D C 2.237 178.262 176.300 -0.459 0.000 0.984 1156 D CA 0.337 54.205 54.000 -0.219 0.000 0.834 1156 D CB -0.118 40.622 40.800 -0.100 0.000 0.955 1156 D HN 0.051 nan 8.370 nan 0.000 0.465 1157 V N -0.333 119.121 119.914 -0.767 0.000 2.343 1157 V HA -0.221 3.899 4.120 0.000 0.000 0.247 1157 V C 2.060 177.273 176.094 -1.468 0.000 1.051 1157 V CA 1.344 62.858 62.300 -1.310 0.000 1.036 1157 V CB -0.638 30.032 31.823 -1.922 0.000 0.654 1157 V HN 0.286 nan 8.190 nan 0.000 0.451 1158 W N -0.545 120.302 121.300 -0.754 0.000 2.402 1158 W HA -0.069 4.591 4.660 0.001 0.000 0.286 1158 W C 2.235 178.575 176.519 -0.299 0.000 1.221 1158 W CA 1.036 58.144 57.345 -0.395 0.000 1.257 1158 W CB -0.458 28.960 29.460 -0.071 0.000 1.120 1158 W HN 0.182 nan 8.180 nan 0.000 0.551 1159 L N 0.503 121.668 121.223 -0.097 0.000 2.017 1159 L HA -0.196 4.144 4.340 0.000 0.000 0.208 1159 L C 2.402 179.180 176.870 -0.153 0.000 1.073 1159 L CA 2.093 56.895 54.840 -0.064 0.000 0.745 1159 L CB -1.139 40.889 42.059 -0.052 0.000 0.894 1159 L HN 0.103 nan 8.230 nan 0.000 0.432 1160 M N -1.443 117.957 119.600 -0.333 0.000 2.088 1160 M HA -0.306 4.174 4.480 0.000 0.000 0.256 1160 M C 2.166 178.263 176.300 -0.338 0.000 1.071 1160 M CA 2.244 57.336 55.300 -0.346 0.000 1.097 1160 M CB -0.257 32.027 32.600 -0.526 0.000 1.315 1160 M HN 0.286 nan 8.290 nan 0.000 0.406 1161 F N 0.658 120.253 119.950 -0.591 0.000 2.075 1161 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 1161 F C 2.109 177.446 175.800 -0.772 0.000 1.113 1161 F CA 1.828 59.232 58.000 -0.993 0.000 1.218 1161 F CB -1.728 36.472 39.000 -1.333 0.000 0.984 1161 F HN 0.325 nan 8.300 nan 0.000 0.472 1162 N N 0.051 118.734 118.700 -0.029 0.000 2.149 1162 N HA -0.191 4.549 4.740 0.000 0.000 0.188 1162 N C 1.508 177.120 175.510 0.170 0.000 1.019 1162 N CA 1.103 54.299 53.050 0.242 0.000 0.857 1162 N CB -0.209 38.454 38.487 0.293 0.000 0.997 1162 N HN 0.166 nan 8.380 nan 0.000 0.426 1163 N N 0.874 119.623 118.700 0.081 0.000 2.069 1163 N HA -0.127 4.613 4.740 0.000 0.000 0.191 1163 N C 1.598 177.222 175.510 0.189 0.000 1.031 1163 N CA 1.297 54.414 53.050 0.111 0.000 0.852 1163 N CB -0.508 38.035 38.487 0.093 0.000 1.018 1163 N HN 0.257 nan 8.380 nan 0.000 0.423 1164 A N 0.282 123.177 122.820 0.124 0.000 1.929 1164 A HA -0.085 4.235 4.320 0.000 0.000 0.216 1164 A C 1.828 179.531 177.584 0.198 0.000 1.176 1164 A CA 0.785 52.928 52.037 0.178 0.000 0.628 1164 A CB -0.711 18.380 19.000 0.152 0.000 0.816 1164 A HN 0.326 nan 8.150 nan 0.000 0.444 1165 W N -0.839 120.473 121.300 0.020 0.000 2.467 1165 W HA 0.036 4.697 4.660 0.000 0.000 0.275 1165 W C 1.848 178.483 176.519 0.193 0.000 1.239 1165 W CA 0.693 57.982 57.345 -0.093 0.000 1.266 1165 W CB -0.853 28.495 29.460 -0.187 0.000 1.112 1165 W HN 0.393 nan 8.180 nan 0.000 0.576 1166 L N -0.689 120.766 121.223 0.386 0.000 2.095 1166 L HA -0.143 4.197 4.340 0.000 0.000 0.204 1166 L C 2.268 179.301 176.870 0.272 0.000 1.080 1166 L CA 1.826 56.842 54.840 0.294 0.000 0.759 1166 L CB -1.347 40.846 42.059 0.224 0.000 0.914 1166 L HN -0.030 nan 8.230 nan 0.000 0.439 1167 Y N -0.159 120.259 120.300 0.196 0.000 2.420 1167 Y HA 0.136 4.686 4.550 0.000 0.000 0.292 1167 Y C 0.793 176.811 175.900 0.197 0.000 1.119 1167 Y CA 0.221 58.424 58.100 0.172 0.000 1.229 1167 Y CB 0.236 38.814 38.460 0.197 0.000 1.026 1167 Y HN 0.225 nan 8.280 nan 0.000 0.554 1168 N N 0.867 119.716 118.700 0.248 0.000 2.384 1168 N HA 0.249 4.989 4.740 0.000 0.000 0.301 1168 N C -0.918 174.725 175.510 0.222 0.000 1.133 1168 N CA -0.664 52.515 53.050 0.214 0.000 0.853 1168 N CB 1.294 39.988 38.487 0.345 0.000 1.241 1168 N HN 0.108 nan 8.380 nan 0.000 0.502 1169 R N 1.093 121.631 120.500 0.063 0.000 2.585 1169 R HA -0.057 4.283 4.340 0.000 0.000 0.275 1169 R C 1.439 177.617 176.300 -0.203 0.000 1.018 1169 R CA 0.215 56.283 56.100 -0.052 0.000 1.072 1169 R CB 0.913 31.175 30.300 -0.063 0.000 0.953 1169 R HN 0.652 nan 8.270 nan 0.000 0.419 1170 K N 1.248 121.332 120.400 -0.526 0.000 2.113 1170 K HA -0.167 4.154 4.320 0.000 0.000 0.208 1170 K C 1.371 177.644 176.600 -0.546 0.000 1.047 1170 K CA 2.128 57.716 56.287 -1.165 0.000 0.928 1170 K CB 0.077 32.128 32.500 -0.748 0.000 0.716 1170 K HN 0.732 nan 8.250 nan 0.000 0.446 1171 T N -1.231 113.183 114.554 -0.234 0.000 3.086 1171 T HA 0.088 4.438 4.350 0.000 0.000 0.250 1171 T C 0.596 175.282 174.700 -0.025 0.000 1.074 1171 T CA -0.043 62.007 62.100 -0.084 0.000 0.988 1171 T CB -0.115 68.713 68.868 -0.066 0.000 0.988 1171 T HN 0.238 nan 8.240 nan 0.000 0.530 1172 S N 1.121 116.816 115.700 -0.009 0.000 2.568 1172 S HA 0.187 4.657 4.470 0.000 0.000 0.282 1172 S C 1.379 175.981 174.600 0.004 0.000 1.338 1172 S CA -0.679 57.526 58.200 0.008 0.000 1.045 1172 S CB 1.290 64.514 63.200 0.040 0.000 0.873 1172 S HN 0.539 nan 8.310 nan 0.000 0.516 1173 R N 1.484 121.902 120.500 -0.135 0.000 2.112 1173 R HA -0.138 4.203 4.340 0.000 0.000 0.242 1173 R C 1.776 177.841 176.300 -0.390 0.000 1.137 1173 R CA 2.229 58.086 56.100 -0.406 0.000 0.944 1173 R CB -1.011 28.951 30.300 -0.562 0.000 0.857 1173 R HN 0.652 nan 8.270 nan 0.000 0.435 1174 V N 0.181 119.993 119.914 -0.171 0.000 2.287 1174 V HA -0.287 3.833 4.120 0.000 0.000 0.248 1174 V C 2.081 178.345 176.094 0.284 0.000 1.053 1174 V CA 2.168 64.472 62.300 0.006 0.000 1.027 1174 V CB -0.758 31.064 31.823 -0.001 0.000 0.646 1174 V HN 0.442 nan 8.190 nan 0.000 0.447 1175 Y N 0.737 121.142 120.300 0.176 0.000 2.163 1175 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 1175 Y C 2.632 178.723 175.900 0.318 0.000 1.136 1175 Y CA 1.862 60.138 58.100 0.293 0.000 1.147 1175 Y CB -0.017 38.597 38.460 0.257 0.000 0.987 1175 Y HN 0.130 nan 8.280 nan 0.000 0.509 1176 K N -0.663 120.033 120.400 0.494 0.000 2.057 1176 K HA -0.160 4.160 4.320 0.000 0.000 0.207 1176 K C 1.783 178.671 176.600 0.479 0.000 1.049 1176 K CA 1.412 57.960 56.287 0.435 0.000 0.931 1176 K CB -0.370 32.332 32.500 0.336 0.000 0.714 1176 K HN 0.236 nan 8.250 nan 0.000 0.440 1177 F N 1.124 121.194 119.950 0.201 0.000 2.102 1177 F HA -0.245 4.283 4.527 0.001 0.000 0.298 1177 F C 2.751 178.612 175.800 0.103 0.000 1.105 1177 F CA 0.183 58.299 58.000 0.192 0.000 1.239 1177 F CB -1.364 37.800 39.000 0.273 0.000 0.991 1177 F HN 0.147 nan 8.300 nan 0.000 0.474 1178 C N -0.234 119.229 119.300 0.271 0.000 2.398 1178 C HA -0.220 4.240 4.460 0.000 0.000 0.276 1178 C C 3.082 177.846 174.990 -0.377 0.000 1.222 1178 C CA 1.901 60.724 59.018 -0.324 0.000 1.746 1178 C CB -1.261 26.204 27.740 -0.459 0.000 2.039 1178 C HN 0.444 nan 8.230 nan 0.000 0.470 1179 S N 0.303 116.045 115.700 0.070 0.000 2.368 1179 S HA -0.188 4.282 4.470 0.000 0.000 0.225 1179 S C 1.797 176.382 174.600 -0.025 0.000 1.030 1179 S CA 1.860 60.163 58.200 0.171 0.000 0.999 1179 S CB -0.422 62.951 63.200 0.289 0.000 0.844 1179 S HN 0.707 nan 8.310 nan 0.000 0.459 1180 K N 1.953 122.343 120.400 -0.017 0.000 2.032 1180 K HA 0.022 4.342 4.320 0.000 0.000 0.209 1180 K C 1.815 178.321 176.600 -0.157 0.000 1.048 1180 K CA 1.305 57.553 56.287 -0.065 0.000 0.927 1180 K CB -0.706 31.761 32.500 -0.055 0.000 0.712 1180 K HN 0.317 nan 8.250 nan 0.000 0.441 1181 L N -0.040 121.020 121.223 -0.270 0.000 2.079 1181 L HA -0.155 4.185 4.340 0.000 0.000 0.210 1181 L C 2.493 179.106 176.870 -0.429 0.000 1.081 1181 L CA 1.382 56.037 54.840 -0.309 0.000 0.752 1181 L CB -0.769 41.067 42.059 -0.371 0.000 0.896 1181 L HN 0.320 nan 8.230 nan 0.000 0.433 1182 A N -0.012 122.281 122.820 -0.878 0.000 1.930 1182 A HA -0.191 4.129 4.320 0.000 0.000 0.217 1182 A C 2.143 179.608 177.584 -0.199 0.000 1.175 1182 A CA 1.411 52.909 52.037 -0.899 0.000 0.627 1182 A CB -0.345 18.102 19.000 -0.923 0.000 0.815 1182 A HN 0.438 nan 8.150 nan 0.000 0.443 1183 E N -0.296 119.834 120.200 -0.117 0.000 2.051 1183 E HA -0.139 4.211 4.350 0.000 0.000 0.192 1183 E C 2.007 178.614 176.600 0.012 0.000 0.991 1183 E CA 1.400 57.793 56.400 -0.011 0.000 0.799 1183 E CB -0.337 29.358 29.700 -0.008 0.000 0.748 1183 E HN 0.374 nan 8.360 nan 0.000 0.449 1184 V N 1.082 120.995 119.914 -0.002 0.000 2.287 1184 V HA -0.272 3.848 4.120 0.000 0.000 0.248 1184 V C 2.025 178.172 176.094 0.088 0.000 1.053 1184 V CA 1.974 64.293 62.300 0.033 0.000 1.027 1184 V CB -0.538 31.300 31.823 0.025 0.000 0.646 1184 V HN 0.252 nan 8.190 nan 0.000 0.447 1185 F N 0.841 120.769 119.950 -0.037 0.000 2.102 1185 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 1185 F C 2.549 178.382 175.800 0.056 0.000 1.105 1185 F CA 2.114 60.120 58.000 0.009 0.000 1.239 1185 F CB -0.127 38.879 39.000 0.011 0.000 0.991 1185 F HN 0.169 nan 8.300 nan 0.000 0.474 1186 E N -0.397 119.862 120.200 0.098 0.000 2.118 1186 E HA -0.330 4.021 4.350 0.000 0.000 0.195 1186 E C 2.376 178.962 176.600 -0.023 0.000 0.992 1186 E CA 1.455 57.896 56.400 0.069 0.000 0.804 1186 E CB -0.400 29.424 29.700 0.207 0.000 0.741 1186 E HN 0.692 nan 8.360 nan 0.000 0.458 1187 Q N 1.087 120.879 119.800 -0.012 0.000 2.167 1187 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 1187 Q C 1.766 177.735 176.000 -0.052 0.000 0.970 1187 Q CA 1.249 57.041 55.803 -0.018 0.000 0.855 1187 Q CB -0.290 28.449 28.738 0.002 0.000 0.911 1187 Q HN 0.194 nan 8.270 nan 0.000 0.438 1188 E N -0.437 119.706 120.200 -0.095 0.000 2.102 1188 E HA 0.022 4.372 4.350 0.000 0.000 0.190 1188 E C 1.997 178.496 176.600 -0.167 0.000 0.971 1188 E CA 0.658 56.999 56.400 -0.099 0.000 0.821 1188 E CB -0.048 29.622 29.700 -0.050 0.000 0.777 1188 E HN 0.528 nan 8.360 nan 0.000 0.460 1189 I N 2.514 122.864 120.570 -0.366 0.000 2.315 1189 I HA -0.207 3.963 4.170 0.000 0.000 0.248 1189 I C 1.374 177.395 176.117 -0.161 0.000 1.117 1189 I CA 1.342 62.411 61.300 -0.384 0.000 1.404 1189 I CB -0.282 37.196 38.000 -0.870 0.000 1.071 1189 I HN -0.113 nan 8.210 nan 0.000 0.419 1190 D N 0.973 121.303 120.400 -0.118 0.000 2.092 1190 D HA -0.138 4.502 4.640 0.000 0.000 0.193 1190 D C -0.430 175.860 176.300 -0.017 0.000 0.994 1190 D CA 1.931 55.908 54.000 -0.037 0.000 0.828 1190 D CB -1.968 38.824 40.800 -0.013 0.000 0.963 1190 D HN 0.299 nan 8.370 nan 0.000 0.450 1191 P HA -0.044 nan 4.420 nan 0.000 0.219 1191 P C 1.782 179.082 177.300 -0.001 0.000 1.150 1191 P CA 0.551 63.647 63.100 -0.006 0.000 0.814 1191 P CB 0.083 31.779 31.700 -0.007 0.000 0.787 1192 V N -0.138 119.768 119.914 -0.015 0.000 2.295 1192 V HA -0.231 3.889 4.120 0.000 0.000 0.246 1192 V C 2.582 178.686 176.094 0.017 0.000 1.049 1192 V CA 1.708 64.004 62.300 -0.005 0.000 1.024 1192 V CB -1.072 30.736 31.823 -0.024 0.000 0.648 1192 V HN 0.050 nan 8.190 nan 0.000 0.447 1193 M N -0.119 119.493 119.600 0.020 0.000 2.159 1193 M HA -0.175 4.305 4.480 0.000 0.000 0.263 1193 M C 2.552 178.890 176.300 0.064 0.000 1.063 1193 M CA 2.280 57.611 55.300 0.052 0.000 1.110 1193 M CB -1.499 31.139 32.600 0.063 0.000 1.374 1193 M HN 0.618 nan 8.290 nan 0.000 0.411 1194 Q N 0.467 120.293 119.800 0.044 0.000 2.124 1194 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 1194 Q C 2.176 178.206 176.000 0.049 0.000 0.977 1194 Q CA 2.305 58.135 55.803 0.044 0.000 0.850 1194 Q CB -1.317 27.438 28.738 0.029 0.000 0.901 1194 Q HN 0.753 nan 8.270 nan 0.000 0.429 1195 S N -0.410 115.318 115.700 0.046 0.000 2.387 1195 S HA 0.007 4.477 4.470 0.000 0.000 0.226 1195 S C 2.072 176.720 174.600 0.081 0.000 1.026 1195 S CA 1.113 59.343 58.200 0.050 0.000 0.972 1195 S CB -0.268 62.955 63.200 0.038 0.000 0.814 1195 S HN 0.599 nan 8.310 nan 0.000 0.477 1196 L N 1.140 122.428 121.223 0.109 0.000 2.291 1196 L HA 0.223 4.563 4.340 0.000 0.000 0.214 1196 L C 1.590 178.596 176.870 0.226 0.000 1.120 1196 L CA 0.560 55.522 54.840 0.203 0.000 0.799 1196 L CB -0.723 41.452 42.059 0.194 0.000 0.925 1196 L HN 0.516 nan 8.230 nan 0.000 0.446 1197 G N 0.000 108.889 108.800 0.148 0.000 5.446 1197 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1197 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1197 G CA 0.000 45.175 45.100 0.125 0.000 0.502 1197 G HN 0.000 nan 8.290 nan 0.000 0.925