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_B DATA FIRST_RESID 1048 DATA SEQUENCE IFKPEELRQA LMPTLEALYR QDPESLPFRQ PVDPQLLGIP DYFDIVKSPM DATA SEQUENCE DLSTIKRKLD TGQYQEPWQY VDDIWLMFNN AWLYNRKTSR VYKYCSKLSE 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 1048 I HA 0.000 nan 4.170 nan 0.000 0.288 1048 I C 0.000 175.908 176.117 -0.348 0.000 1.063 1048 I CA 0.000 61.177 61.300 -0.204 0.000 1.566 1048 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 1049 F N 4.474 124.441 119.950 0.028 0.000 2.388 1049 F HA 0.691 5.218 4.527 0.000 0.000 0.358 1049 F C 0.939 176.745 175.800 0.009 0.000 1.122 1049 F CA -0.705 57.306 58.000 0.018 0.000 1.056 1049 F CB 1.584 40.595 39.000 0.017 0.000 1.155 1049 F HN 0.937 nan 8.300 nan 0.000 0.461 1050 K N 4.243 124.730 120.400 0.145 0.000 2.447 1050 K HA 0.187 4.507 4.320 0.000 0.000 0.281 1050 K C -2.201 174.456 176.600 0.095 0.000 1.031 1050 K CA -1.308 55.033 56.287 0.090 0.000 1.019 1050 K CB -0.607 31.924 32.500 0.052 0.000 0.918 1050 K HN 0.412 nan 8.250 nan 0.000 0.476 1051 P HA -0.214 nan 4.420 nan 0.000 0.217 1051 P C 1.586 178.899 177.300 0.021 0.000 1.151 1051 P CA 2.050 65.174 63.100 0.040 0.000 0.849 1051 P CB 0.317 32.029 31.700 0.021 0.000 0.787 1052 E N -0.368 119.844 120.200 0.019 0.000 2.158 1052 E HA -0.097 4.254 4.350 0.000 0.000 0.191 1052 E C 2.076 178.681 176.600 0.009 0.000 0.982 1052 E CA 1.520 57.924 56.400 0.006 0.000 0.823 1052 E CB -1.714 27.988 29.700 0.004 0.000 0.766 1052 E HN 0.407 nan 8.360 nan 0.000 0.468 1053 E N 0.205 120.424 120.200 0.033 0.000 2.110 1053 E HA 0.020 4.370 4.350 0.000 0.000 0.193 1053 E C 2.124 178.742 176.600 0.030 0.000 0.988 1053 E CA 1.342 57.769 56.400 0.046 0.000 0.804 1053 E CB -0.609 29.145 29.700 0.089 0.000 0.745 1053 E HN 0.364 nan 8.360 nan 0.000 0.458 1054 L N 0.316 121.552 121.223 0.021 0.000 2.005 1054 L HA 0.049 4.389 4.340 0.000 0.000 0.207 1054 L C 2.632 179.441 176.870 -0.103 0.000 1.072 1054 L CA 2.265 57.069 54.840 -0.061 0.000 0.744 1054 L CB -0.637 41.381 42.059 -0.068 0.000 0.895 1054 L HN 0.379 nan 8.230 nan 0.000 0.433 1055 R N -0.983 119.475 120.500 -0.069 0.000 2.096 1055 R HA -0.255 4.085 4.340 0.000 0.000 0.240 1055 R C 2.372 178.622 176.300 -0.084 0.000 1.139 1055 R CA 2.124 58.176 56.100 -0.080 0.000 0.952 1055 R CB -0.267 30.006 30.300 -0.045 0.000 0.854 1055 R HN 0.488 nan 8.270 nan 0.000 0.436 1056 Q N -0.952 118.815 119.800 -0.054 0.000 2.124 1056 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 1056 Q C 1.879 177.846 176.000 -0.054 0.000 0.977 1056 Q CA 1.593 57.370 55.803 -0.043 0.000 0.850 1056 Q CB 0.017 28.741 28.738 -0.022 0.000 0.901 1056 Q HN 0.496 nan 8.270 nan 0.000 0.429 1057 A N -0.104 122.676 122.820 -0.066 0.000 1.930 1057 A HA -0.042 4.279 4.320 0.000 0.000 0.215 1057 A C 1.835 179.351 177.584 -0.115 0.000 1.176 1057 A CA 0.729 52.723 52.037 -0.071 0.000 0.632 1057 A CB -0.237 18.728 19.000 -0.057 0.000 0.819 1057 A HN 0.345 nan 8.150 nan 0.000 0.445 1058 L N -1.859 119.244 121.223 -0.200 0.000 2.249 1058 L HA 0.015 4.356 4.340 0.000 0.000 0.207 1058 L C 2.568 179.292 176.870 -0.244 0.000 1.090 1058 L CA 0.816 55.454 54.840 -0.337 0.000 0.802 1058 L CB -0.373 41.245 42.059 -0.736 0.000 0.947 1058 L HN 0.383 nan 8.230 nan 0.000 0.453 1059 M N 1.165 120.664 119.600 -0.168 0.000 2.106 1059 M HA -0.113 4.367 4.480 0.000 0.000 0.259 1059 M C -0.753 175.532 176.300 -0.024 0.000 1.068 1059 M CA 2.242 57.491 55.300 -0.086 0.000 1.100 1059 M CB -1.159 31.400 32.600 -0.068 0.000 1.351 1059 M HN -0.078 nan 8.290 nan 0.000 0.404 1060 P HA -0.123 nan 4.420 nan 0.000 0.216 1060 P C 1.497 178.822 177.300 0.041 0.000 1.150 1060 P CA 2.262 65.365 63.100 0.004 0.000 0.837 1060 P CB -0.643 31.052 31.700 -0.008 0.000 0.786 1061 T N -2.785 111.803 114.554 0.058 0.000 2.904 1061 T HA -0.107 4.243 4.350 0.000 0.000 0.267 1061 T C 1.731 176.574 174.700 0.238 0.000 1.059 1061 T CA 0.721 62.900 62.100 0.133 0.000 1.137 1061 T CB -1.134 67.820 68.868 0.144 0.000 0.879 1061 T HN -0.081 nan 8.240 nan 0.000 0.467 1062 L N 1.289 122.654 121.223 0.237 0.000 2.093 1062 L HA 0.163 4.503 4.340 0.000 0.000 0.208 1062 L C 2.451 179.427 176.870 0.177 0.000 1.085 1062 L CA 1.653 56.638 54.840 0.242 0.000 0.755 1062 L CB -0.720 41.473 42.059 0.222 0.000 0.904 1062 L HN 0.313 nan 8.230 nan 0.000 0.435 1063 E N -0.567 119.701 120.200 0.114 0.000 2.106 1063 E HA -0.177 4.173 4.350 0.000 0.000 0.192 1063 E C 2.188 178.864 176.600 0.127 0.000 0.984 1063 E CA 0.991 57.448 56.400 0.095 0.000 0.806 1063 E CB -0.247 29.475 29.700 0.036 0.000 0.750 1063 E HN 0.634 nan 8.360 nan 0.000 0.458 1064 A N 1.171 124.057 122.820 0.110 0.000 1.902 1064 A HA -0.163 4.157 4.320 0.000 0.000 0.217 1064 A C 2.161 179.806 177.584 0.102 0.000 1.181 1064 A CA 1.042 53.135 52.037 0.093 0.000 0.623 1064 A CB -0.539 18.509 19.000 0.081 0.000 0.818 1064 A HN 0.128 nan 8.150 nan 0.000 0.443 1065 L N -2.662 118.640 121.223 0.131 0.000 2.027 1065 L HA -0.161 4.179 4.340 0.000 0.000 0.206 1065 L C 2.580 179.496 176.870 0.076 0.000 1.074 1065 L CA 1.630 56.523 54.840 0.088 0.000 0.745 1065 L CB -0.726 41.377 42.059 0.074 0.000 0.898 1065 L HN 0.502 nan 8.230 nan 0.000 0.433 1066 Y N 0.976 121.290 120.300 0.022 0.000 2.207 1066 Y HA -0.223 4.328 4.550 0.000 0.000 0.287 1066 Y C 2.544 178.452 175.900 0.014 0.000 1.156 1066 Y CA 1.512 59.626 58.100 0.022 0.000 1.182 1066 Y CB 0.009 38.484 38.460 0.024 0.000 0.979 1066 Y HN 0.017 nan 8.280 nan 0.000 0.521 1067 R N -0.145 120.462 120.500 0.179 0.000 2.313 1067 R HA -0.012 4.328 4.340 0.000 0.000 0.199 1067 R C 0.073 176.392 176.300 0.031 0.000 0.958 1067 R CA 0.004 56.167 56.100 0.105 0.000 1.047 1067 R CB 0.039 30.392 30.300 0.089 0.000 0.955 1067 R HN 0.159 nan 8.270 nan 0.000 0.481 1068 Q N 1.656 121.456 119.800 0.000 0.000 2.324 1068 Q HA 0.023 4.363 4.340 0.000 0.000 0.257 1068 Q C -1.089 174.858 176.000 -0.090 0.000 1.080 1068 Q CA 0.516 56.291 55.803 -0.047 0.000 0.907 1068 Q CB 1.014 29.714 28.738 -0.063 0.000 1.274 1068 Q HN 0.091 nan 8.270 nan 0.000 0.434 1069 D N 3.394 123.744 120.400 -0.084 0.000 2.308 1069 D HA 0.336 4.976 4.640 0.000 0.000 0.242 1069 D C -1.775 174.442 176.300 -0.137 0.000 1.059 1069 D CA -1.753 52.187 54.000 -0.101 0.000 0.830 1069 D CB 1.410 42.181 40.800 -0.047 0.000 1.161 1069 D HN 0.171 nan 8.370 nan 0.000 0.494 1070 P HA 0.142 nan 4.420 nan 0.000 0.261 1070 P C 0.545 177.564 177.300 -0.468 0.000 1.268 1070 P CA 0.129 63.082 63.100 -0.245 0.000 0.833 1070 P CB 0.541 32.149 31.700 -0.154 0.000 1.231 1071 E N 0.785 120.598 120.200 -0.644 0.000 2.130 1071 E HA -0.190 4.160 4.350 0.000 0.000 0.196 1071 E C 2.012 178.557 176.600 -0.091 0.000 0.998 1071 E CA 2.096 58.072 56.400 -0.706 0.000 0.806 1071 E CB -0.737 28.726 29.700 -0.394 0.000 0.738 1071 E HN 0.376 nan 8.360 nan 0.000 0.459 1072 S N -0.075 115.589 115.700 -0.060 0.000 2.522 1072 S HA 0.017 4.487 4.470 0.000 0.000 0.227 1072 S C 1.870 176.513 174.600 0.071 0.000 0.986 1072 S CA 0.080 58.316 58.200 0.060 0.000 0.929 1072 S CB -0.301 62.816 63.200 -0.137 0.000 0.769 1072 S HN 0.165 nan 8.310 nan 0.000 0.529 1073 L N 1.438 122.659 121.223 -0.002 0.000 2.034 1073 L HA -0.090 4.250 4.340 0.000 0.000 0.217 1073 L C -0.715 176.111 176.870 -0.072 0.000 1.077 1073 L CA 1.646 56.464 54.840 -0.036 0.000 0.769 1073 L CB -1.804 40.261 42.059 0.011 0.000 0.890 1073 L HN 0.314 nan 8.230 nan 0.000 0.435 1074 P HA -0.094 nan 4.420 nan 0.000 0.237 1074 P C 0.663 177.597 177.300 -0.610 0.000 1.178 1074 P CA 1.185 64.030 63.100 -0.425 0.000 0.766 1074 P CB 0.013 31.337 31.700 -0.627 0.000 0.876 1075 F N -1.826 118.070 119.950 -0.089 0.000 2.654 1075 F HA 0.321 4.848 4.527 0.000 0.000 0.303 1075 F C 1.846 177.564 175.800 -0.136 0.000 1.099 1075 F CA -0.202 57.732 58.000 -0.110 0.000 1.270 1075 F CB 0.028 38.962 39.000 -0.110 0.000 1.024 1075 F HN -0.253 nan 8.300 nan 0.000 0.548 1076 R N 0.476 120.947 120.500 -0.048 0.000 2.246 1076 R HA 0.084 4.424 4.340 0.000 0.000 0.199 1076 R C 0.434 176.759 176.300 0.041 0.000 0.984 1076 R CA 0.477 56.530 56.100 -0.078 0.000 1.015 1076 R CB 0.152 30.327 30.300 -0.209 0.000 0.930 1076 R HN 0.226 nan 8.270 nan 0.000 0.475 1077 Q N 0.283 120.082 119.800 -0.003 0.000 2.416 1077 Q HA 0.440 4.780 4.340 0.000 0.000 0.281 1077 Q C -3.083 172.903 176.000 -0.024 0.000 1.067 1077 Q CA -2.974 52.830 55.803 0.002 0.000 0.809 1077 Q CB 1.581 30.309 28.738 -0.016 0.000 1.418 1077 Q HN -0.255 nan 8.270 nan 0.000 0.411 1078 P HA 0.050 nan 4.420 nan 0.000 0.268 1078 P C -0.371 176.883 177.300 -0.077 0.000 1.208 1078 P CA -0.255 62.840 63.100 -0.008 0.000 0.777 1078 P CB 0.465 32.184 31.700 0.030 0.000 0.875 1079 V N 2.807 122.633 119.914 -0.146 0.000 2.572 1079 V HA 0.053 4.173 4.120 0.000 0.000 0.291 1079 V C 0.600 176.529 176.094 -0.275 0.000 1.039 1079 V CA 0.631 62.717 62.300 -0.357 0.000 1.055 1079 V CB 0.443 31.763 31.823 -0.838 0.000 0.969 1079 V HN 0.522 nan 8.190 nan 0.000 0.482 1080 D N 6.637 126.882 120.400 -0.259 0.000 2.477 1080 D HA 0.364 5.004 4.640 0.000 0.000 0.239 1080 D C -1.765 174.401 176.300 -0.224 0.000 1.102 1080 D CA -2.146 51.759 54.000 -0.159 0.000 0.901 1080 D CB 1.994 42.745 40.800 -0.082 0.000 1.026 1080 D HN 0.190 nan 8.370 nan 0.000 0.515 1081 P HA -0.156 nan 4.420 nan 0.000 0.218 1081 P C 1.476 178.699 177.300 -0.128 0.000 1.148 1081 P CA 1.639 64.564 63.100 -0.292 0.000 0.822 1081 P CB 0.326 31.795 31.700 -0.386 0.000 0.784 1082 Q N 0.224 119.987 119.800 -0.062 0.000 1.975 1082 Q HA -0.191 4.150 4.340 0.000 0.000 0.205 1082 Q C 2.255 178.231 176.000 -0.040 0.000 0.990 1082 Q CA 1.878 57.667 55.803 -0.024 0.000 0.845 1082 Q CB -1.801 26.941 28.738 0.007 0.000 0.913 1082 Q HN 0.229 nan 8.270 nan 0.000 0.420 1083 L N -0.312 120.881 121.223 -0.050 0.000 2.017 1083 L HA -0.109 4.231 4.340 0.000 0.000 0.208 1083 L C 2.706 179.538 176.870 -0.064 0.000 1.073 1083 L CA 1.229 56.038 54.840 -0.051 0.000 0.745 1083 L CB -0.225 41.802 42.059 -0.054 0.000 0.894 1083 L HN 0.419 nan 8.230 nan 0.000 0.432 1084 L N -0.409 120.757 121.223 -0.096 0.000 2.465 1084 L HA 0.027 4.367 4.340 0.000 0.000 0.224 1084 L C 1.225 178.052 176.870 -0.072 0.000 1.145 1084 L CA 0.503 55.282 54.840 -0.100 0.000 0.834 1084 L CB -0.720 41.244 42.059 -0.159 0.000 0.944 1084 L HN 0.508 nan 8.230 nan 0.000 0.451 1085 G N 2.019 110.782 108.800 -0.061 0.000 2.298 1085 G HA2 -0.278 3.682 3.960 0.000 0.000 0.287 1085 G HA3 -0.278 3.682 3.960 0.000 0.000 0.287 1085 G C 0.270 175.158 174.900 -0.021 0.000 1.075 1085 G CA 0.464 45.544 45.100 -0.033 0.000 0.960 1085 G HN 0.572 nan 8.290 nan 0.000 0.502 1086 I N -3.503 117.042 120.570 -0.043 0.000 2.862 1086 I HA 0.383 4.553 4.170 0.000 0.000 0.285 1086 I C -1.565 174.545 176.117 -0.012 0.000 1.339 1086 I CA -2.657 58.646 61.300 0.006 0.000 1.002 1086 I CB 1.420 39.436 38.000 0.027 0.000 1.618 1086 I HN -0.119 nan 8.210 nan 0.000 0.593 1087 P HA -0.184 nan 4.420 nan 0.000 0.218 1087 P C 1.008 178.334 177.300 0.044 0.000 1.148 1087 P CA 1.443 64.554 63.100 0.019 0.000 0.822 1087 P CB 0.037 31.758 31.700 0.036 0.000 0.784 1088 D N -2.097 118.352 120.400 0.083 0.000 2.349 1088 D HA -0.163 4.477 4.640 0.000 0.000 0.224 1088 D C 1.709 178.074 176.300 0.108 0.000 1.029 1088 D CA 0.046 54.115 54.000 0.115 0.000 0.879 1088 D CB -1.178 39.711 40.800 0.147 0.000 0.906 1088 D HN 0.178 nan 8.370 nan 0.000 0.528 1089 Y N 0.921 121.114 120.300 -0.178 0.000 2.114 1089 Y HA -0.214 4.336 4.550 0.000 0.000 0.282 1089 Y C 1.420 177.156 175.900 -0.274 0.000 1.165 1089 Y CA 1.725 59.536 58.100 -0.482 0.000 1.148 1089 Y CB -0.372 37.576 38.460 -0.853 0.000 0.972 1089 Y HN -0.136 nan 8.280 nan 0.000 0.504 1090 F N 0.350 120.288 119.950 -0.020 0.000 2.661 1090 F HA -0.064 4.463 4.527 0.000 0.000 0.298 1090 F C 1.888 177.648 175.800 -0.066 0.000 1.137 1090 F CA 0.736 58.694 58.000 -0.070 0.000 1.454 1090 F CB -0.656 38.359 39.000 0.025 0.000 1.103 1090 F HN 0.115 nan 8.300 nan 0.000 0.577 1091 D N -0.081 120.391 120.400 0.120 0.000 2.183 1091 D HA -0.093 4.547 4.640 0.000 0.000 0.203 1091 D C 2.375 178.703 176.300 0.047 0.000 0.969 1091 D CA 1.058 55.107 54.000 0.082 0.000 0.842 1091 D CB 0.130 40.978 40.800 0.081 0.000 0.957 1091 D HN 0.146 nan 8.370 nan 0.000 0.484 1092 I N 0.149 120.726 120.570 0.011 0.000 2.556 1092 I HA -0.002 4.168 4.170 0.000 0.000 0.251 1092 I C 0.807 176.887 176.117 -0.063 0.000 1.105 1092 I CA 0.490 61.797 61.300 0.013 0.000 1.436 1092 I CB -0.476 37.599 38.000 0.124 0.000 1.139 1092 I HN -0.247 nan 8.210 nan 0.000 0.438 1093 V N 3.757 123.526 119.914 -0.242 0.000 2.320 1093 V HA 0.199 4.319 4.120 0.000 0.000 0.265 1093 V C 1.230 177.295 176.094 -0.047 0.000 1.048 1093 V CA -0.355 61.794 62.300 -0.250 0.000 0.865 1093 V CB 1.237 32.629 31.823 -0.717 0.000 1.043 1093 V HN 0.186 nan 8.190 nan 0.000 0.474 1094 K N 1.902 122.302 120.400 -0.000 0.000 2.243 1094 K HA 0.153 4.473 4.320 0.000 0.000 0.201 1094 K C 0.650 177.260 176.600 0.018 0.000 1.051 1094 K CA 0.467 56.765 56.287 0.019 0.000 0.970 1094 K CB 0.413 32.923 32.500 0.017 0.000 0.755 1094 K HN 0.543 nan 8.250 nan 0.000 0.465 1095 S N 2.453 118.173 115.700 0.033 0.000 2.252 1095 S HA 0.321 4.791 4.470 0.000 0.000 0.187 1095 S C -2.698 171.944 174.600 0.069 0.000 1.587 1095 S CA -1.238 56.984 58.200 0.037 0.000 1.215 1095 S CB 1.599 64.820 63.200 0.035 0.000 1.085 1095 S HN -0.052 nan 8.310 nan 0.000 0.466 1096 P HA 0.264 nan 4.420 nan 0.000 0.264 1096 P C -0.438 176.927 177.300 0.108 0.000 1.183 1096 P CA -0.064 63.153 63.100 0.195 0.000 0.763 1096 P CB 0.348 32.233 31.700 0.309 0.000 0.807 1097 M N 2.905 122.559 119.600 0.092 0.000 2.520 1097 M HA 0.487 4.967 4.480 0.000 0.000 0.283 1097 M C -1.870 174.447 176.300 0.028 0.000 1.237 1097 M CA -0.545 54.773 55.300 0.031 0.000 0.885 1097 M CB 2.147 34.732 32.600 -0.025 0.000 1.727 1097 M HN 0.497 nan 8.290 nan 0.000 0.468 1098 D N 2.188 122.592 120.400 0.006 0.000 2.692 1098 D HA 0.224 4.864 4.640 0.000 0.000 0.290 1098 D C -0.280 176.027 176.300 0.012 0.000 1.281 1098 D CA -0.543 53.472 54.000 0.024 0.000 0.804 1098 D CB 0.608 41.437 40.800 0.048 0.000 1.331 1098 D HN 0.655 nan 8.370 nan 0.000 0.432 1099 L N 0.548 121.799 121.223 0.047 0.000 2.046 1099 L HA -0.187 4.153 4.340 0.000 0.000 0.208 1099 L C 2.756 179.718 176.870 0.153 0.000 1.077 1099 L CA 2.156 57.053 54.840 0.096 0.000 0.747 1099 L CB -0.617 41.539 42.059 0.162 0.000 0.896 1099 L HN 0.576 nan 8.230 nan 0.000 0.432 1100 S N -1.526 114.267 115.700 0.154 0.000 2.368 1100 S HA -0.172 4.298 4.470 0.000 0.000 0.224 1100 S C 1.958 176.597 174.600 0.065 0.000 1.029 1100 S CA 1.549 59.823 58.200 0.124 0.000 0.988 1100 S CB -0.742 62.524 63.200 0.110 0.000 0.838 1100 S HN 0.333 nan 8.310 nan 0.000 0.462 1101 T N 2.793 117.377 114.554 0.049 0.000 2.720 1101 T HA 0.078 4.428 4.350 0.000 0.000 0.268 1101 T C 1.717 176.437 174.700 0.034 0.000 1.037 1101 T CA 1.618 63.734 62.100 0.025 0.000 1.144 1101 T CB -0.503 68.376 68.868 0.019 0.000 0.864 1101 T HN 0.421 nan 8.240 nan 0.000 0.444 1102 I N 0.778 121.391 120.570 0.071 0.000 2.315 1102 I HA -0.147 4.023 4.170 0.000 0.000 0.248 1102 I C 2.520 178.745 176.117 0.180 0.000 1.117 1102 I CA 1.107 62.505 61.300 0.162 0.000 1.404 1102 I CB -0.269 37.814 38.000 0.138 0.000 1.071 1102 I HN 0.156 nan 8.210 nan 0.000 0.419 1103 K N 1.312 121.781 120.400 0.115 0.000 2.026 1103 K HA -0.225 4.095 4.320 0.000 0.000 0.208 1103 K C 2.445 179.056 176.600 0.019 0.000 1.048 1103 K CA 1.851 58.179 56.287 0.067 0.000 0.929 1103 K CB -0.363 32.150 32.500 0.022 0.000 0.713 1103 K HN 0.016 nan 8.250 nan 0.000 0.439 1104 R N 0.953 121.452 120.500 -0.002 0.000 2.083 1104 R HA -0.094 4.246 4.340 0.000 0.000 0.237 1104 R C 2.104 178.353 176.300 -0.085 0.000 1.137 1104 R CA 2.315 58.393 56.100 -0.038 0.000 0.951 1104 R CB -0.868 29.410 30.300 -0.035 0.000 0.851 1104 R HN 0.561 nan 8.270 nan 0.000 0.434 1105 K N -0.008 120.312 120.400 -0.133 0.000 2.097 1105 K HA -0.065 4.255 4.320 0.000 0.000 0.206 1105 K C 2.230 178.634 176.600 -0.325 0.000 1.049 1105 K CA 1.549 57.637 56.287 -0.333 0.000 0.933 1105 K CB -0.366 31.771 32.500 -0.606 0.000 0.717 1105 K HN 0.172 nan 8.250 nan 0.000 0.442 1106 L N 1.688 122.858 121.223 -0.088 0.000 2.109 1106 L HA -0.132 4.208 4.340 0.000 0.000 0.207 1106 L C 1.421 178.275 176.870 -0.027 0.000 1.086 1106 L CA 1.864 56.730 54.840 0.044 0.000 0.760 1106 L CB -0.361 41.769 42.059 0.119 0.000 0.910 1106 L HN 0.098 nan 8.230 nan 0.000 0.437 1107 D N -1.131 119.244 120.400 -0.041 0.000 2.144 1107 D HA -0.119 4.521 4.640 0.000 0.000 0.200 1107 D C 1.890 178.158 176.300 -0.053 0.000 0.978 1107 D CA 1.796 55.770 54.000 -0.044 0.000 0.833 1107 D CB -0.157 40.618 40.800 -0.042 0.000 0.961 1107 D HN 0.473 nan 8.370 nan 0.000 0.470 1108 T N -2.893 111.615 114.554 -0.076 0.000 3.129 1108 T HA 0.318 4.668 4.350 0.000 0.000 0.251 1108 T C 1.520 176.172 174.700 -0.080 0.000 1.117 1108 T CA 0.538 62.593 62.100 -0.076 0.000 1.034 1108 T CB 0.211 69.028 68.868 -0.086 0.000 0.968 1108 T HN 0.200 nan 8.240 nan 0.000 0.526 1109 G N 1.474 110.224 108.800 -0.083 0.000 2.176 1109 G HA2 -0.319 3.641 3.960 0.000 0.000 0.252 1109 G HA3 -0.319 3.641 3.960 0.000 0.000 0.252 1109 G C 0.415 175.258 174.900 -0.096 0.000 1.024 1109 G CA 0.415 45.477 45.100 -0.063 0.000 0.755 1109 G HN 0.601 nan 8.290 nan 0.000 0.507 1110 Q N -1.254 118.425 119.800 -0.201 0.000 2.451 1110 Q HA 0.165 4.505 4.340 0.000 0.000 0.206 1110 Q C -0.114 175.710 176.000 -0.295 0.000 0.947 1110 Q CA 0.274 55.921 55.803 -0.260 0.000 0.937 1110 Q CB 0.094 28.627 28.738 -0.341 0.000 1.025 1110 Q HN 0.602 nan 8.270 nan 0.000 0.511 1111 Y N 0.548 120.799 120.300 -0.081 0.000 2.353 1111 Y HA 0.156 4.706 4.550 0.000 0.000 0.340 1111 Y C 0.745 176.571 175.900 -0.122 0.000 0.972 1111 Y CA -0.854 57.167 58.100 -0.131 0.000 1.157 1111 Y CB 1.312 39.689 38.460 -0.138 0.000 1.157 1111 Y HN 0.043 nan 8.280 nan 0.000 0.495 1112 Q N 1.639 121.455 119.800 0.027 0.000 2.269 1112 Q HA 0.087 4.427 4.340 0.000 0.000 0.201 1112 Q C -0.393 175.625 176.000 0.030 0.000 0.946 1112 Q CA 0.789 56.619 55.803 0.044 0.000 0.877 1112 Q CB 0.676 29.452 28.738 0.063 0.000 0.963 1112 Q HN 0.719 nan 8.270 nan 0.000 0.472 1113 E N -0.148 119.950 120.200 -0.170 0.000 2.356 1113 E HA 0.204 4.554 4.350 0.000 0.000 0.275 1113 E C -2.293 173.983 176.600 -0.540 0.000 0.904 1113 E CA -2.101 54.099 56.400 -0.333 0.000 0.757 1113 E CB 2.241 31.906 29.700 -0.059 0.000 1.232 1113 E HN -0.268 nan 8.360 nan 0.000 0.442 1114 P HA -0.216 nan 4.420 nan 0.000 0.216 1114 P C 1.306 178.509 177.300 -0.161 0.000 1.157 1114 P CA 1.512 64.414 63.100 -0.330 0.000 0.880 1114 P CB -0.158 31.379 31.700 -0.271 0.000 0.791 1115 W N 0.407 121.679 121.300 -0.046 0.000 2.364 1115 W HA -0.167 4.493 4.660 0.000 0.000 0.281 1115 W C 1.366 177.883 176.519 -0.002 0.000 1.219 1115 W CA 0.884 58.236 57.345 0.012 0.000 1.220 1115 W CB -1.650 27.826 29.460 0.027 0.000 1.127 1115 W HN 0.124 nan 8.180 nan 0.000 0.556 1116 Q N 0.183 119.427 119.800 -0.926 0.000 2.124 1116 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 1116 Q C 2.230 177.919 176.000 -0.519 0.000 0.977 1116 Q CA 2.223 57.534 55.803 -0.819 0.000 0.850 1116 Q CB -0.729 27.530 28.738 -0.798 0.000 0.901 1116 Q HN 0.441 nan 8.270 nan 0.000 0.429 1117 Y N 0.756 120.524 120.300 -0.886 0.000 2.133 1117 Y HA -0.211 4.339 4.550 0.000 0.000 0.287 1117 Y C 2.050 177.728 175.900 -0.369 0.000 1.134 1117 Y CA 1.176 58.661 58.100 -1.025 0.000 1.133 1117 Y CB -0.412 37.511 38.460 -0.894 0.000 0.987 1117 Y HN -0.182 nan 8.280 nan 0.000 0.502 1118 V N 1.021 120.821 119.914 -0.189 0.000 2.324 1118 V HA -0.347 3.773 4.120 0.000 0.000 0.250 1118 V C 2.043 178.178 176.094 0.068 0.000 1.060 1118 V CA 2.310 64.626 62.300 0.027 0.000 1.042 1118 V CB -0.794 31.236 31.823 0.344 0.000 0.650 1118 V HN 0.394 nan 8.190 nan 0.000 0.450 1119 D N -0.203 120.250 120.400 0.088 0.000 2.123 1119 D HA -0.155 4.485 4.640 0.000 0.000 0.196 1119 D C 1.970 178.274 176.300 0.006 0.000 0.992 1119 D CA 1.310 55.394 54.000 0.139 0.000 0.833 1119 D CB -0.330 40.601 40.800 0.218 0.000 0.954 1119 D HN 0.411 nan 8.370 nan 0.000 0.455 1120 D N -0.158 120.162 120.400 -0.134 0.000 2.117 1120 D HA -0.088 4.552 4.640 0.000 0.000 0.198 1120 D C 2.186 178.247 176.300 -0.398 0.000 0.982 1120 D CA 0.233 54.129 54.000 -0.173 0.000 0.828 1120 D CB -0.056 40.698 40.800 -0.075 0.000 0.967 1120 D HN 0.145 nan 8.370 nan 0.000 0.464 1121 I N -0.254 119.906 120.570 -0.683 0.000 2.127 1121 I HA -0.249 3.922 4.170 0.000 0.000 0.241 1121 I C 2.267 177.626 176.117 -1.262 0.000 1.075 1121 I CA 1.091 61.669 61.300 -1.204 0.000 1.334 1121 I CB -1.211 35.745 38.000 -1.740 0.000 1.040 1121 I HN 0.184 nan 8.210 nan 0.000 0.405 1122 W N 0.476 121.420 121.300 -0.594 0.000 2.402 1122 W HA -0.179 4.481 4.660 0.000 0.000 0.286 1122 W C 2.445 178.852 176.519 -0.187 0.000 1.221 1122 W CA 0.294 57.485 57.345 -0.257 0.000 1.257 1122 W CB -0.598 28.854 29.460 -0.013 0.000 1.120 1122 W HN 0.085 nan 8.180 nan 0.000 0.551 1123 L N 0.559 121.783 121.223 0.001 0.000 2.046 1123 L HA -0.200 4.140 4.340 0.000 0.000 0.208 1123 L C 2.329 179.151 176.870 -0.080 0.000 1.077 1123 L CA 2.051 56.893 54.840 0.003 0.000 0.747 1123 L CB -0.951 41.107 42.059 -0.002 0.000 0.896 1123 L HN 0.134 nan 8.230 nan 0.000 0.432 1124 M N -1.824 117.613 119.600 -0.272 0.000 2.086 1124 M HA -0.226 4.254 4.480 0.000 0.000 0.261 1124 M C 2.132 178.293 176.300 -0.231 0.000 1.067 1124 M CA 1.876 57.017 55.300 -0.266 0.000 1.116 1124 M CB -0.221 32.106 32.600 -0.454 0.000 1.348 1124 M HN 0.228 nan 8.290 nan 0.000 0.407 1125 F N 1.420 121.082 119.950 -0.479 0.000 2.069 1125 F HA -0.243 4.284 4.527 0.000 0.000 0.298 1125 F C 2.385 177.798 175.800 -0.645 0.000 1.113 1125 F CA 1.358 58.853 58.000 -0.842 0.000 1.214 1125 F CB -1.842 36.504 39.000 -1.091 0.000 0.978 1125 F HN 0.315 nan 8.300 nan 0.000 0.474 1126 N N 0.469 119.206 118.700 0.061 0.000 2.166 1126 N HA -0.160 4.580 4.740 0.000 0.000 0.186 1126 N C 1.522 177.154 175.510 0.203 0.000 1.019 1126 N CA 1.025 54.248 53.050 0.289 0.000 0.856 1126 N CB -0.629 38.059 38.487 0.336 0.000 0.993 1126 N HN 0.272 nan 8.380 nan 0.000 0.426 1127 N N 1.348 120.120 118.700 0.119 0.000 2.104 1127 N HA -0.106 4.634 4.740 0.000 0.000 0.190 1127 N C 1.682 177.309 175.510 0.194 0.000 1.024 1127 N CA 1.330 54.460 53.050 0.133 0.000 0.853 1127 N CB -0.452 38.105 38.487 0.118 0.000 1.008 1127 N HN 0.254 nan 8.380 nan 0.000 0.424 1128 A N 0.443 123.349 122.820 0.143 0.000 1.872 1128 A HA -0.096 4.225 4.320 0.000 0.000 0.214 1128 A C 1.930 179.637 177.584 0.205 0.000 1.187 1128 A CA 0.906 53.050 52.037 0.179 0.000 0.614 1128 A CB -0.883 18.232 19.000 0.191 0.000 0.826 1128 A HN 0.331 nan 8.150 nan 0.000 0.442 1129 W N -0.417 120.923 121.300 0.066 0.000 2.363 1129 W HA -0.107 4.554 4.660 0.000 0.000 0.296 1129 W C 2.001 178.648 176.519 0.213 0.000 1.212 1129 W CA 1.192 58.511 57.345 -0.044 0.000 1.260 1129 W CB -1.117 28.263 29.460 -0.134 0.000 1.131 1129 W HN 0.422 nan 8.180 nan 0.000 0.530 1130 L N -0.583 120.882 121.223 0.403 0.000 2.044 1130 L HA -0.172 4.169 4.340 0.000 0.000 0.205 1130 L C 2.384 179.415 176.870 0.269 0.000 1.075 1130 L CA 1.916 56.934 54.840 0.298 0.000 0.747 1130 L CB -1.510 40.685 42.059 0.228 0.000 0.903 1130 L HN -0.022 nan 8.230 nan 0.000 0.435 1131 Y N 0.230 120.631 120.300 0.168 0.000 2.337 1131 Y HA 0.085 4.635 4.550 0.000 0.000 0.293 1131 Y C 0.860 176.861 175.900 0.169 0.000 1.123 1131 Y CA 0.404 58.584 58.100 0.134 0.000 1.201 1131 Y CB 0.073 38.617 38.460 0.139 0.000 1.011 1131 Y HN 0.251 nan 8.280 nan 0.000 0.545 1132 N N 0.855 119.694 118.700 0.232 0.000 2.473 1132 N HA 0.120 4.860 4.740 0.000 0.000 0.291 1132 N C -0.586 175.037 175.510 0.188 0.000 1.083 1132 N CA -0.377 52.779 53.050 0.176 0.000 0.951 1132 N CB 1.239 39.915 38.487 0.315 0.000 1.164 1132 N HN -0.083 nan 8.380 nan 0.000 0.480 1133 R N 1.116 121.627 120.500 0.019 0.000 2.623 1133 R HA 0.086 4.426 4.340 0.000 0.000 0.271 1133 R C 1.678 177.854 176.300 -0.207 0.000 1.043 1133 R CA 0.060 56.117 56.100 -0.072 0.000 1.083 1133 R CB -0.529 29.715 30.300 -0.093 0.000 0.974 1133 R HN 0.820 nan 8.270 nan 0.000 0.436 1134 K N 0.497 120.592 120.400 -0.508 0.000 2.442 1134 K HA -0.140 4.180 4.320 0.000 0.000 0.199 1134 K C 1.774 178.021 176.600 -0.588 0.000 1.044 1134 K CA 1.994 57.582 56.287 -1.164 0.000 0.941 1134 K CB -0.735 31.278 32.500 -0.811 0.000 0.759 1134 K HN 0.863 nan 8.250 nan 0.000 0.472 1135 T N -1.784 112.605 114.554 -0.274 0.000 3.069 1135 T HA 0.164 4.514 4.350 0.000 0.000 0.252 1135 T C 0.951 175.611 174.700 -0.066 0.000 1.053 1135 T CA 0.310 62.330 62.100 -0.133 0.000 0.964 1135 T CB -0.353 68.455 68.868 -0.101 0.000 1.005 1135 T HN 0.453 nan 8.240 nan 0.000 0.532 1136 S N 0.709 116.386 115.700 -0.039 0.000 2.601 1136 S HA 0.391 4.861 4.470 0.000 0.000 0.271 1136 S C 1.285 175.882 174.600 -0.006 0.000 1.305 1136 S CA -0.956 57.240 58.200 -0.007 0.000 1.022 1136 S CB 1.903 65.120 63.200 0.028 0.000 0.940 1136 S HN 0.363 nan 8.310 nan 0.000 0.525 1137 R N 0.881 121.313 120.500 -0.113 0.000 2.094 1137 R HA -0.105 4.235 4.340 0.000 0.000 0.239 1137 R C 1.807 177.871 176.300 -0.394 0.000 1.137 1137 R CA 2.071 57.979 56.100 -0.320 0.000 0.943 1137 R CB -0.978 29.060 30.300 -0.436 0.000 0.850 1137 R HN 0.673 nan 8.270 nan 0.000 0.433 1138 V N 0.349 120.135 119.914 -0.214 0.000 2.332 1138 V HA -0.282 3.838 4.120 0.000 0.000 0.248 1138 V C 2.058 178.270 176.094 0.197 0.000 1.055 1138 V CA 2.040 64.305 62.300 -0.059 0.000 1.038 1138 V CB -0.816 30.973 31.823 -0.056 0.000 0.651 1138 V HN 0.424 nan 8.190 nan 0.000 0.450 1139 Y N 1.119 121.489 120.300 0.117 0.000 2.128 1139 Y HA -0.321 4.229 4.550 0.000 0.000 0.284 1139 Y C 2.560 178.637 175.900 0.295 0.000 1.154 1139 Y CA 2.150 60.404 58.100 0.256 0.000 1.149 1139 Y CB -0.008 38.584 38.460 0.220 0.000 0.976 1139 Y HN 0.130 nan 8.280 nan 0.000 0.505 1140 K N -0.863 119.804 120.400 0.445 0.000 2.057 1140 K HA -0.155 4.165 4.320 0.000 0.000 0.206 1140 K C 1.769 178.602 176.600 0.388 0.000 1.050 1140 K CA 1.459 57.972 56.287 0.378 0.000 0.935 1140 K CB -0.586 32.073 32.500 0.265 0.000 0.715 1140 K HN 0.296 nan 8.250 nan 0.000 0.439 1141 Y N 0.460 120.868 120.300 0.180 0.000 2.128 1141 Y HA -0.314 4.236 4.550 0.000 0.000 0.284 1141 Y C 2.640 178.580 175.900 0.066 0.000 1.154 1141 Y CA 0.174 58.368 58.100 0.156 0.000 1.149 1141 Y CB -1.261 37.346 38.460 0.246 0.000 0.976 1141 Y HN 0.193 nan 8.280 nan 0.000 0.505 1142 C N -0.459 118.993 119.300 0.254 0.000 2.413 1142 C HA -0.206 4.254 4.460 0.000 0.000 0.276 1142 C C 2.970 177.756 174.990 -0.339 0.000 1.236 1142 C CA 1.848 60.721 59.018 -0.241 0.000 1.735 1142 C CB -1.264 26.250 27.740 -0.376 0.000 2.031 1142 C HN 0.556 nan 8.230 nan 0.000 0.474 1143 S N 0.459 116.226 115.700 0.110 0.000 2.370 1143 S HA -0.197 4.273 4.470 0.000 0.000 0.226 1143 S C 1.800 176.403 174.600 0.006 0.000 1.033 1143 S CA 1.932 60.263 58.200 0.218 0.000 1.011 1143 S CB -0.434 62.931 63.200 0.275 0.000 0.852 1143 S HN 0.718 nan 8.310 nan 0.000 0.457 1144 K N 1.933 122.338 120.400 0.007 0.000 2.026 1144 K HA 0.030 4.350 4.320 0.000 0.000 0.208 1144 K C 1.863 178.385 176.600 -0.130 0.000 1.048 1144 K CA 1.296 57.566 56.287 -0.029 0.000 0.929 1144 K CB -0.775 31.728 32.500 0.005 0.000 0.713 1144 K HN 0.301 nan 8.250 nan 0.000 0.439 1145 L N 0.569 121.645 121.223 -0.244 0.000 2.013 1145 L HA -0.245 4.096 4.340 0.000 0.000 0.212 1145 L C 2.587 179.198 176.870 -0.430 0.000 1.073 1145 L CA 1.838 56.493 54.840 -0.307 0.000 0.753 1145 L CB -0.962 40.859 42.059 -0.396 0.000 0.890 1145 L HN 0.419 nan 8.230 nan 0.000 0.432 1146 S N 0.023 115.183 115.700 -0.900 0.000 2.372 1146 S HA -0.286 4.184 4.470 0.000 0.000 0.227 1146 S C 1.781 176.292 174.600 -0.148 0.000 1.044 1146 S CA 2.146 59.863 58.200 -0.804 0.000 1.050 1146 S CB -0.215 62.703 63.200 -0.471 0.000 0.901 1146 S HN 0.504 nan 8.310 nan 0.000 0.447 1147 E N -0.139 120.021 120.200 -0.066 0.000 2.106 1147 E HA -0.066 4.284 4.350 0.000 0.000 0.192 1147 E C 2.224 178.850 176.600 0.042 0.000 0.984 1147 E CA 1.296 57.713 56.400 0.029 0.000 0.806 1147 E CB -0.244 29.469 29.700 0.023 0.000 0.750 1147 E HN 0.420 nan 8.360 nan 0.000 0.458 1148 V N 1.090 121.017 119.914 0.022 0.000 2.295 1148 V HA -0.251 3.869 4.120 0.000 0.000 0.246 1148 V C 1.998 178.152 176.094 0.100 0.000 1.049 1148 V CA 1.724 64.052 62.300 0.047 0.000 1.024 1148 V CB -0.502 31.341 31.823 0.033 0.000 0.648 1148 V HN 0.221 nan 8.190 nan 0.000 0.447 1149 F N 1.252 121.186 119.950 -0.027 0.000 2.065 1149 F HA -0.223 4.304 4.527 0.000 0.000 0.298 1149 F C 2.464 178.299 175.800 0.059 0.000 1.112 1149 F CA 2.208 60.213 58.000 0.008 0.000 1.212 1149 F CB -0.396 38.596 39.000 -0.014 0.000 0.975 1149 F HN 0.233 nan 8.300 nan 0.000 0.476 1150 E N -0.643 119.633 120.200 0.127 0.000 2.085 1150 E HA -0.334 4.016 4.350 0.000 0.000 0.194 1150 E C 2.385 178.978 176.600 -0.013 0.000 0.994 1150 E CA 1.601 58.052 56.400 0.086 0.000 0.801 1150 E CB -0.486 29.329 29.700 0.193 0.000 0.743 1150 E HN 0.673 nan 8.360 nan 0.000 0.453 1151 Q N 1.282 121.082 119.800 -0.001 0.000 2.119 1151 Q HA -0.187 4.153 4.340 0.000 0.000 0.201 1151 Q C 1.847 177.816 176.000 -0.052 0.000 0.972 1151 Q CA 1.343 57.138 55.803 -0.013 0.000 0.847 1151 Q CB -0.429 28.312 28.738 0.005 0.000 0.903 1151 Q HN 0.178 nan 8.270 nan 0.000 0.433 1152 E N -0.153 119.992 120.200 -0.091 0.000 2.046 1152 E HA -0.056 4.294 4.350 0.000 0.000 0.190 1152 E C 1.993 178.484 176.600 -0.181 0.000 0.982 1152 E CA 1.151 57.482 56.400 -0.114 0.000 0.800 1152 E CB -0.175 29.469 29.700 -0.092 0.000 0.756 1152 E HN 0.583 nan 8.360 nan 0.000 0.449 1153 I N 1.833 122.190 120.570 -0.355 0.000 2.500 1153 I HA -0.168 4.002 4.170 0.000 0.000 0.252 1153 I C 1.317 177.342 176.117 -0.154 0.000 1.142 1153 I CA 1.088 62.166 61.300 -0.369 0.000 1.451 1153 I CB -0.171 37.369 38.000 -0.768 0.000 1.093 1153 I HN -0.129 nan 8.210 nan 0.000 0.430 1154 D N 1.041 121.378 120.400 -0.105 0.000 2.103 1154 D HA -0.154 4.486 4.640 0.000 0.000 0.190 1154 D C -0.432 175.856 176.300 -0.020 0.000 0.997 1154 D CA 1.975 55.955 54.000 -0.034 0.000 0.833 1154 D CB -1.773 39.020 40.800 -0.012 0.000 0.961 1154 D HN 0.264 nan 8.370 nan 0.000 0.447 1155 P HA -0.068 nan 4.420 nan 0.000 0.218 1155 P C 1.645 178.940 177.300 -0.009 0.000 1.149 1155 P CA 0.600 63.694 63.100 -0.011 0.000 0.817 1155 P CB 0.131 31.823 31.700 -0.013 0.000 0.785 1156 V N -0.783 119.116 119.914 -0.024 0.000 2.358 1156 V HA -0.226 3.894 4.120 0.000 0.000 0.246 1156 V C 2.396 178.489 176.094 -0.002 0.000 1.047 1156 V CA 1.627 63.915 62.300 -0.020 0.000 1.035 1156 V CB -1.026 30.772 31.823 -0.042 0.000 0.658 1156 V HN 0.077 nan 8.190 nan 0.000 0.452 1157 M N -0.468 119.134 119.600 0.003 0.000 2.159 1157 M HA -0.172 4.308 4.480 0.000 0.000 0.263 1157 M C 2.405 178.735 176.300 0.049 0.000 1.063 1157 M CA 1.566 56.885 55.300 0.031 0.000 1.110 1157 M CB -1.408 31.219 32.600 0.045 0.000 1.374 1157 M HN 0.439 nan 8.290 nan 0.000 0.411 1158 Q N -0.197 119.625 119.800 0.037 0.000 2.096 1158 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 1158 Q C 2.289 178.319 176.000 0.050 0.000 0.982 1158 Q CA 1.750 57.578 55.803 0.042 0.000 0.850 1158 Q CB -1.060 27.694 28.738 0.028 0.000 0.901 1158 Q HN 0.682 nan 8.270 nan 0.000 0.422 1159 S N 0.110 115.836 115.700 0.043 0.000 2.507 1159 S HA 0.067 4.537 4.470 0.000 0.000 0.235 1159 S C 1.652 176.302 174.600 0.083 0.000 0.988 1159 S CA 0.782 59.011 58.200 0.049 0.000 0.944 1159 S CB -0.114 63.105 63.200 0.032 0.000 0.762 1159 S HN 0.365 nan 8.310 nan 0.000 0.526 1160 L N -0.251 121.036 121.223 0.108 0.000 2.347 1160 L HA 0.328 4.668 4.340 0.000 0.000 0.196 1160 L C 1.538 178.566 176.870 0.264 0.000 1.072 1160 L CA 0.343 55.308 54.840 0.208 0.000 0.817 1160 L CB -0.583 41.561 42.059 0.142 0.000 1.029 1160 L HN 0.309 nan 8.230 nan 0.000 0.478 1161 G N 0.000 108.918 108.800 0.196 0.000 5.446 1161 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1161 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1161 G CA 0.000 45.213 45.100 0.189 0.000 0.502 1161 G HN 0.000 nan 8.290 nan 0.000 0.925