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 3p1e_1_A DATA FIRST_RESID 1083 DATA SEQUENCE KIFKPEELRQ ALMPTLEALY RQDPESLPFR QPVDPQLLGI PDYFDIVKNP DATA SEQUENCE MDLSTIKRKL DTGQYQEPWQ YVDDVWLMFN NAWLYNRKTS RVYKFCSKLA DATA SEQUENCE EVFEQEIDPV MQSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1083 K HA 0.000 nan 4.320 nan 0.000 0.191 1083 K C 0.000 176.401 176.600 -0.331 0.000 0.988 1083 K CA 0.000 55.817 56.287 -0.784 0.000 0.838 1083 K CB 0.000 32.325 32.500 -0.292 0.000 1.064 1084 I N 1.465 121.891 120.570 -0.240 0.000 2.779 1084 I HA 0.568 4.738 4.170 -0.000 0.000 0.285 1084 I C 0.321 176.231 176.117 -0.345 0.000 1.134 1084 I CA -0.341 60.842 61.300 -0.195 0.000 1.398 1084 I CB 0.394 38.363 38.000 -0.051 0.000 1.404 1084 I HN 0.534 nan 8.210 nan 0.000 0.587 1085 F N 3.556 123.522 119.950 0.026 0.000 2.436 1085 F HA 0.437 4.964 4.527 -0.000 0.000 0.340 1085 F C 0.374 176.180 175.800 0.010 0.000 1.113 1085 F CA -0.812 57.199 58.000 0.018 0.000 1.022 1085 F CB 0.931 39.942 39.000 0.018 0.000 1.128 1085 F HN 0.252 nan 8.300 nan 0.000 0.466 1086 K N 5.441 125.944 120.400 0.172 0.000 2.297 1086 K HA 0.155 4.475 4.320 -0.000 0.000 0.286 1086 K C -1.707 174.952 176.600 0.099 0.000 1.053 1086 K CA -1.417 54.930 56.287 0.101 0.000 0.940 1086 K CB 0.793 33.329 32.500 0.059 0.000 1.019 1086 K HN 0.280 nan 8.250 nan 0.000 0.475 1087 P HA -0.271 nan 4.420 nan 0.000 0.215 1087 P C 0.952 178.266 177.300 0.023 0.000 1.153 1087 P CA 1.516 64.641 63.100 0.041 0.000 0.853 1087 P CB 0.250 31.963 31.700 0.021 0.000 0.788 1088 E N 0.942 121.155 120.200 0.020 0.000 2.274 1088 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 1088 E C 1.605 178.212 176.600 0.011 0.000 0.996 1088 E CA 1.055 57.460 56.400 0.008 0.000 0.840 1088 E CB -0.641 29.062 29.700 0.005 0.000 0.772 1088 E HN 0.351 nan 8.360 nan 0.000 0.491 1089 E N 0.832 121.050 120.200 0.031 0.000 2.076 1089 E HA -0.000 4.350 4.350 -0.000 0.000 0.190 1089 E C 2.314 178.933 176.600 0.032 0.000 0.979 1089 E CA 0.565 56.988 56.400 0.039 0.000 0.807 1089 E CB -0.087 29.652 29.700 0.066 0.000 0.761 1089 E HN 0.194 nan 8.360 nan 0.000 0.454 1090 L N 1.446 122.692 121.223 0.039 0.000 2.046 1090 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 1090 L C 2.702 179.519 176.870 -0.089 0.000 1.077 1090 L CA 1.466 56.286 54.840 -0.034 0.000 0.747 1090 L CB -0.101 41.922 42.059 -0.059 0.000 0.896 1090 L HN -0.005 nan 8.230 nan 0.000 0.432 1091 R N -0.465 120.000 120.500 -0.059 0.000 2.073 1091 R HA -0.263 4.077 4.340 -0.000 0.000 0.234 1091 R C 2.402 178.655 176.300 -0.077 0.000 1.134 1091 R CA 2.096 58.151 56.100 -0.075 0.000 0.952 1091 R CB -0.499 29.778 30.300 -0.039 0.000 0.850 1091 R HN 0.548 nan 8.270 nan 0.000 0.433 1092 Q N -0.212 119.561 119.800 -0.044 0.000 2.135 1092 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 1092 Q C 1.856 177.831 176.000 -0.042 0.000 0.981 1092 Q CA 1.960 57.743 55.803 -0.033 0.000 0.856 1092 Q CB -0.150 28.579 28.738 -0.014 0.000 0.902 1092 Q HN 0.520 nan 8.270 nan 0.000 0.425 1093 A N 0.267 123.058 122.820 -0.049 0.000 1.897 1093 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 1093 A C 1.951 179.482 177.584 -0.088 0.000 1.181 1093 A CA 0.954 52.962 52.037 -0.048 0.000 0.620 1093 A CB -0.391 18.592 19.000 -0.029 0.000 0.821 1093 A HN 0.431 nan 8.150 nan 0.000 0.443 1094 L N -1.763 119.358 121.223 -0.170 0.000 2.209 1094 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 1094 L C 2.597 179.343 176.870 -0.206 0.000 1.094 1094 L CA 0.927 55.594 54.840 -0.288 0.000 0.790 1094 L CB -0.385 41.282 42.059 -0.654 0.000 0.932 1094 L HN 0.407 nan 8.230 nan 0.000 0.447 1095 M N 1.093 120.610 119.600 -0.139 0.000 2.082 1095 M HA -0.142 4.338 4.480 -0.000 0.000 0.258 1095 M C -0.722 175.583 176.300 0.009 0.000 1.069 1095 M CA 2.288 57.554 55.300 -0.056 0.000 1.102 1095 M CB -1.214 31.362 32.600 -0.041 0.000 1.336 1095 M HN -0.079 nan 8.290 nan 0.000 0.404 1096 P HA -0.145 nan 4.420 nan 0.000 0.217 1096 P C 1.463 178.809 177.300 0.076 0.000 1.148 1096 P CA 2.360 65.480 63.100 0.033 0.000 0.828 1096 P CB -0.642 31.066 31.700 0.014 0.000 0.783 1097 T N -2.990 111.624 114.554 0.100 0.000 2.857 1097 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 1097 T C 1.737 176.613 174.700 0.294 0.000 1.048 1097 T CA 0.740 62.953 62.100 0.188 0.000 1.139 1097 T CB -1.180 67.827 68.868 0.231 0.000 0.874 1097 T HN -0.068 nan 8.240 nan 0.000 0.455 1098 L N 1.479 122.884 121.223 0.302 0.000 2.056 1098 L HA 0.108 4.448 4.340 -0.000 0.000 0.207 1098 L C 2.525 179.574 176.870 0.299 0.000 1.078 1098 L CA 1.694 56.724 54.840 0.318 0.000 0.749 1098 L CB -0.817 41.438 42.059 0.327 0.000 0.901 1098 L HN 0.304 nan 8.230 nan 0.000 0.433 1099 E N -0.281 120.044 120.200 0.207 0.000 2.097 1099 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 1099 E C 2.172 178.877 176.600 0.175 0.000 1.000 1099 E CA 1.294 57.795 56.400 0.170 0.000 0.804 1099 E CB -0.382 29.364 29.700 0.076 0.000 0.740 1099 E HN 0.656 nan 8.360 nan 0.000 0.454 1100 A N 1.194 124.099 122.820 0.141 0.000 1.940 1100 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 1100 A C 2.197 179.847 177.584 0.110 0.000 1.176 1100 A CA 1.248 53.352 52.037 0.112 0.000 0.631 1100 A CB -0.640 18.419 19.000 0.097 0.000 0.814 1100 A HN 0.141 nan 8.150 nan 0.000 0.446 1101 L N -2.741 118.560 121.223 0.129 0.000 2.056 1101 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 1101 L C 2.534 179.417 176.870 0.021 0.000 1.078 1101 L CA 1.343 56.210 54.840 0.045 0.000 0.749 1101 L CB -0.715 41.335 42.059 -0.014 0.000 0.901 1101 L HN 0.409 nan 8.230 nan 0.000 0.433 1102 Y N 0.274 120.597 120.300 0.039 0.000 2.333 1102 Y HA -0.223 4.327 4.550 0.000 0.000 0.290 1102 Y C 2.809 178.724 175.900 0.025 0.000 1.144 1102 Y CA 1.348 59.470 58.100 0.037 0.000 1.228 1102 Y CB -0.268 38.214 38.460 0.037 0.000 0.985 1102 Y HN 0.108 nan 8.280 nan 0.000 0.542 1103 R N 0.475 121.077 120.500 0.170 0.000 2.237 1103 R HA -0.090 4.250 4.340 -0.000 0.000 0.219 1103 R C -0.022 176.306 176.300 0.047 0.000 1.080 1103 R CA 0.447 56.605 56.100 0.096 0.000 0.995 1103 R CB 0.013 30.356 30.300 0.072 0.000 0.875 1103 R HN 0.128 nan 8.270 nan 0.000 0.462 1104 Q N 1.529 121.343 119.800 0.024 0.000 2.296 1104 Q HA 0.080 4.420 4.340 -0.000 0.000 0.263 1104 Q C -1.144 174.830 176.000 -0.045 0.000 1.026 1104 Q CA 0.397 56.181 55.803 -0.032 0.000 0.912 1104 Q CB 1.348 30.047 28.738 -0.065 0.000 1.198 1104 Q HN 0.167 nan 8.270 nan 0.000 0.407 1105 D N 3.795 124.159 120.400 -0.061 0.000 2.620 1105 D HA 0.262 4.902 4.640 -0.000 0.000 0.252 1105 D C -1.905 174.331 176.300 -0.106 0.000 1.207 1105 D CA -1.523 52.444 54.000 -0.056 0.000 0.884 1105 D CB 1.812 42.609 40.800 -0.006 0.000 1.262 1105 D HN 0.215 nan 8.370 nan 0.000 0.552 1106 P HA 0.173 nan 4.420 nan 0.000 0.261 1106 P C 0.494 177.619 177.300 -0.291 0.000 1.268 1106 P CA 0.122 63.139 63.100 -0.139 0.000 0.833 1106 P CB 0.935 32.630 31.700 -0.008 0.000 1.231 1107 E N 0.949 120.838 120.200 -0.520 0.000 2.153 1107 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 1107 E C 2.107 178.739 176.600 0.053 0.000 0.988 1107 E CA 1.750 57.818 56.400 -0.555 0.000 0.811 1107 E CB -0.510 28.909 29.700 -0.469 0.000 0.746 1107 E HN 0.380 nan 8.360 nan 0.000 0.466 1108 S N 0.116 115.843 115.700 0.044 0.000 2.481 1108 S HA -0.014 4.455 4.470 -0.000 0.000 0.231 1108 S C 1.863 176.580 174.600 0.195 0.000 0.996 1108 S CA 0.260 58.541 58.200 0.136 0.000 0.942 1108 S CB -0.297 62.885 63.200 -0.030 0.000 0.768 1108 S HN 0.163 nan 8.310 nan 0.000 0.520 1109 L N 1.241 122.561 121.223 0.161 0.000 2.042 1109 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 1109 L C -0.759 176.105 176.870 -0.010 0.000 1.076 1109 L CA 1.109 56.005 54.840 0.092 0.000 0.749 1109 L CB -1.722 40.406 42.059 0.115 0.000 0.893 1109 L HN 0.275 nan 8.230 nan 0.000 0.432 1110 P HA -0.099 nan 4.420 nan 0.000 0.234 1110 P C 0.798 177.707 177.300 -0.652 0.000 1.167 1110 P CA 1.236 64.067 63.100 -0.448 0.000 0.763 1110 P CB 0.020 31.312 31.700 -0.679 0.000 0.835 1111 F N -1.816 118.107 119.950 -0.046 0.000 2.682 1111 F HA 0.287 4.814 4.527 -0.000 0.000 0.308 1111 F C 1.929 177.643 175.800 -0.144 0.000 1.093 1111 F CA -0.114 57.825 58.000 -0.101 0.000 1.244 1111 F CB -0.122 38.804 39.000 -0.123 0.000 1.052 1111 F HN -0.259 nan 8.300 nan 0.000 0.573 1112 R N 0.658 121.155 120.500 -0.004 0.000 2.307 1112 R HA 0.048 4.388 4.340 -0.000 0.000 0.199 1112 R C 0.268 176.599 176.300 0.052 0.000 1.000 1112 R CA 0.492 56.588 56.100 -0.007 0.000 1.023 1112 R CB 0.053 30.392 30.300 0.066 0.000 0.908 1112 R HN 0.252 nan 8.270 nan 0.000 0.473 1113 Q N -0.352 119.454 119.800 0.010 0.000 2.462 1113 Q HA 0.419 4.759 4.340 -0.000 0.000 0.285 1113 Q C -3.153 172.834 176.000 -0.022 0.000 1.035 1113 Q CA -2.900 52.907 55.803 0.007 0.000 0.799 1113 Q CB 1.348 30.084 28.738 -0.004 0.000 1.452 1113 Q HN -0.260 nan 8.270 nan 0.000 0.404 1114 P HA 0.112 nan 4.420 nan 0.000 0.269 1114 P C -0.306 176.942 177.300 -0.086 0.000 1.209 1114 P CA -0.340 62.751 63.100 -0.014 0.000 0.776 1114 P CB 0.504 32.218 31.700 0.023 0.000 0.876 1115 V N 3.268 123.095 119.914 -0.144 0.000 2.529 1115 V HA -0.001 4.119 4.120 -0.000 0.000 0.292 1115 V C 0.732 176.658 176.094 -0.280 0.000 1.028 1115 V CA 0.755 62.849 62.300 -0.343 0.000 1.074 1115 V CB -0.031 31.363 31.823 -0.716 0.000 0.958 1115 V HN 0.551 nan 8.190 nan 0.000 0.481 1116 D N 7.263 127.504 120.400 -0.265 0.000 2.472 1116 D HA 0.328 4.968 4.640 -0.000 0.000 0.234 1116 D C -1.837 174.302 176.300 -0.269 0.000 1.088 1116 D CA -1.943 51.948 54.000 -0.183 0.000 0.882 1116 D CB 2.192 42.935 40.800 -0.096 0.000 1.037 1116 D HN 0.220 nan 8.370 nan 0.000 0.520 1117 P HA -0.129 nan 4.420 nan 0.000 0.220 1117 P C 1.277 178.467 177.300 -0.183 0.000 1.148 1117 P CA 0.651 63.527 63.100 -0.374 0.000 0.803 1117 P CB 0.387 31.766 31.700 -0.536 0.000 0.782 1118 Q N 0.058 119.793 119.800 -0.108 0.000 2.079 1118 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 1118 Q C 1.992 177.958 176.000 -0.056 0.000 0.974 1118 Q CA 1.459 57.232 55.803 -0.049 0.000 0.840 1118 Q CB -0.755 27.979 28.738 -0.007 0.000 0.898 1118 Q HN 0.263 nan 8.270 nan 0.000 0.430 1119 L N 0.244 121.425 121.223 -0.070 0.000 2.093 1119 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 1119 L C 2.482 179.305 176.870 -0.077 0.000 1.085 1119 L CA 0.617 55.418 54.840 -0.065 0.000 0.755 1119 L CB -0.253 41.766 42.059 -0.067 0.000 0.904 1119 L HN 0.190 nan 8.230 nan 0.000 0.435 1120 L N -0.382 120.774 121.223 -0.112 0.000 2.395 1120 L HA 0.063 4.403 4.340 -0.000 0.000 0.218 1120 L C 1.248 178.071 176.870 -0.077 0.000 1.130 1120 L CA 0.546 55.319 54.840 -0.111 0.000 0.826 1120 L CB -0.481 41.475 42.059 -0.171 0.000 0.941 1120 L HN 0.469 nan 8.230 nan 0.000 0.451 1121 G N 1.856 110.615 108.800 -0.068 0.000 2.298 1121 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.287 1121 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.287 1121 G C 0.207 175.092 174.900 -0.026 0.000 1.075 1121 G CA 0.424 45.501 45.100 -0.039 0.000 0.960 1121 G HN 0.538 nan 8.290 nan 0.000 0.502 1122 I N -2.977 117.565 120.570 -0.046 0.000 2.782 1122 I HA 0.398 4.568 4.170 -0.000 0.000 0.279 1122 I C -1.296 174.815 176.117 -0.010 0.000 1.247 1122 I CA -2.663 58.640 61.300 0.006 0.000 1.062 1122 I CB 1.480 39.503 38.000 0.038 0.000 1.421 1122 I HN -0.088 nan 8.210 nan 0.000 0.558 1123 P HA -0.144 nan 4.420 nan 0.000 0.230 1123 P C 0.803 178.133 177.300 0.050 0.000 1.158 1123 P CA 1.068 64.177 63.100 0.015 0.000 0.769 1123 P CB 0.071 31.790 31.700 0.031 0.000 0.807 1124 D N -1.284 119.172 120.400 0.093 0.000 2.348 1124 D HA -0.214 4.426 4.640 -0.000 0.000 0.216 1124 D C 1.890 178.279 176.300 0.148 0.000 0.970 1124 D CA 0.322 54.405 54.000 0.139 0.000 0.889 1124 D CB -1.239 39.668 40.800 0.177 0.000 0.912 1124 D HN 0.201 nan 8.370 nan 0.000 0.524 1125 Y N 0.599 120.820 120.300 -0.131 0.000 2.097 1125 Y HA -0.191 4.359 4.550 -0.000 0.000 0.282 1125 Y C 1.566 177.362 175.900 -0.173 0.000 1.152 1125 Y CA 1.671 59.539 58.100 -0.387 0.000 1.136 1125 Y CB -0.279 37.716 38.460 -0.775 0.000 0.975 1125 Y HN -0.176 nan 8.280 nan 0.000 0.498 1126 F N 0.576 120.529 119.950 0.005 0.000 2.604 1126 F HA -0.100 4.426 4.527 -0.000 0.000 0.298 1126 F C 1.785 177.551 175.800 -0.057 0.000 1.131 1126 F CA 0.688 58.654 58.000 -0.057 0.000 1.457 1126 F CB -0.622 38.398 39.000 0.032 0.000 1.095 1126 F HN 0.166 nan 8.300 nan 0.000 0.574 1127 D N -0.421 120.058 120.400 0.133 0.000 2.317 1127 D HA -0.057 4.583 4.640 -0.000 0.000 0.211 1127 D C 2.259 178.591 176.300 0.055 0.000 0.966 1127 D CA 0.836 54.889 54.000 0.089 0.000 0.876 1127 D CB 0.392 41.245 40.800 0.087 0.000 0.927 1127 D HN 0.200 nan 8.370 nan 0.000 0.519 1128 I N -0.074 120.507 120.570 0.020 0.000 3.565 1128 I HA 0.016 4.186 4.170 -0.000 0.000 0.287 1128 I C 0.579 176.660 176.117 -0.060 0.000 1.193 1128 I CA 0.493 61.804 61.300 0.018 0.000 1.402 1128 I CB 0.310 38.382 38.000 0.119 0.000 1.284 1128 I HN -0.294 nan 8.210 nan 0.000 0.454 1129 V N 4.094 123.870 119.914 -0.229 0.000 2.277 1129 V HA 0.206 4.325 4.120 -0.000 0.000 0.269 1129 V C 1.223 177.294 176.094 -0.039 0.000 1.036 1129 V CA -0.406 61.746 62.300 -0.248 0.000 0.821 1129 V CB 0.921 32.324 31.823 -0.699 0.000 1.052 1129 V HN 0.187 nan 8.190 nan 0.000 0.462 1130 K N 2.612 123.009 120.400 -0.005 0.000 2.228 1130 K HA 0.076 4.396 4.320 -0.000 0.000 0.202 1130 K C 0.277 176.868 176.600 -0.015 0.000 1.051 1130 K CA 0.679 56.968 56.287 0.003 0.000 0.960 1130 K CB 0.115 32.616 32.500 0.003 0.000 0.743 1130 K HN 0.564 nan 8.250 nan 0.000 0.458 1131 N N 1.828 120.533 118.700 0.008 0.000 2.804 1131 N HA 0.179 4.919 4.740 -0.000 0.000 0.251 1131 N C -2.827 172.712 175.510 0.047 0.000 1.250 1131 N CA -1.303 51.753 53.050 0.010 0.000 0.820 1131 N CB 1.493 39.987 38.487 0.013 0.000 1.156 1131 N HN -0.078 nan 8.380 nan 0.000 0.512 1132 P HA 0.100 nan 4.420 nan 0.000 0.268 1132 P C -0.654 176.703 177.300 0.095 0.000 1.208 1132 P CA -0.174 63.033 63.100 0.180 0.000 0.777 1132 P CB 0.681 32.564 31.700 0.304 0.000 0.875 1133 M N 2.148 121.801 119.600 0.088 0.000 2.414 1133 M HA 0.386 4.866 4.480 -0.000 0.000 0.287 1133 M C -1.995 174.321 176.300 0.027 0.000 1.181 1133 M CA -0.531 54.784 55.300 0.025 0.000 0.933 1133 M CB 1.942 34.519 32.600 -0.039 0.000 1.732 1133 M HN 0.529 nan 8.290 nan 0.000 0.486 1134 D N 2.996 123.401 120.400 0.009 0.000 2.643 1134 D HA 0.312 4.952 4.640 -0.000 0.000 0.283 1134 D C -0.149 176.141 176.300 -0.017 0.000 1.242 1134 D CA -0.544 53.470 54.000 0.022 0.000 0.863 1134 D CB 0.779 41.607 40.800 0.046 0.000 1.382 1134 D HN 0.669 nan 8.370 nan 0.000 0.444 1135 L N 0.591 121.790 121.223 -0.040 0.000 2.083 1135 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 1135 L C 2.702 179.647 176.870 0.125 0.000 1.083 1135 L CA 1.936 56.736 54.840 -0.068 0.000 0.752 1135 L CB -0.594 41.233 42.059 -0.387 0.000 0.899 1135 L HN 0.576 nan 8.230 nan 0.000 0.433 1136 S N -1.439 114.346 115.700 0.141 0.000 2.382 1136 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 1136 S C 1.915 176.579 174.600 0.107 0.000 1.027 1136 S CA 1.712 60.015 58.200 0.172 0.000 0.991 1136 S CB -0.654 62.621 63.200 0.125 0.000 0.823 1136 S HN 0.368 nan 8.310 nan 0.000 0.469 1137 T N 2.555 117.152 114.554 0.071 0.000 2.812 1137 T HA 0.208 4.558 4.350 -0.000 0.000 0.264 1137 T C 1.745 176.484 174.700 0.064 0.000 1.042 1137 T CA 1.275 63.402 62.100 0.045 0.000 1.140 1137 T CB -0.425 68.460 68.868 0.027 0.000 0.870 1137 T HN 0.401 nan 8.240 nan 0.000 0.445 1138 I N 1.091 121.722 120.570 0.101 0.000 2.163 1138 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 1138 I C 2.586 178.854 176.117 0.251 0.000 1.085 1138 I CA 1.226 62.651 61.300 0.209 0.000 1.347 1138 I CB -0.317 37.755 38.000 0.120 0.000 1.044 1138 I HN 0.131 nan 8.210 nan 0.000 0.408 1139 K N 1.551 122.073 120.400 0.204 0.000 2.032 1139 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 1139 K C 2.220 178.868 176.600 0.080 0.000 1.048 1139 K CA 1.679 58.062 56.287 0.161 0.000 0.927 1139 K CB -0.396 32.195 32.500 0.153 0.000 0.712 1139 K HN 0.091 nan 8.250 nan 0.000 0.441 1140 R N 0.462 120.992 120.500 0.050 0.000 2.083 1140 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 1140 R C 2.047 178.315 176.300 -0.055 0.000 1.137 1140 R CA 2.036 58.133 56.100 -0.004 0.000 0.951 1140 R CB -0.124 30.171 30.300 -0.008 0.000 0.851 1140 R HN 0.159 nan 8.270 nan 0.000 0.434 1141 K N 0.078 120.420 120.400 -0.096 0.000 2.097 1141 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 1141 K C 2.025 178.450 176.600 -0.291 0.000 1.050 1141 K CA 1.085 57.183 56.287 -0.315 0.000 0.938 1141 K CB -0.193 31.960 32.500 -0.578 0.000 0.718 1141 K HN 0.104 nan 8.250 nan 0.000 0.442 1142 L N 1.687 122.923 121.223 0.022 0.000 2.083 1142 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 1142 L C 1.185 178.060 176.870 0.007 0.000 1.083 1142 L CA 1.886 56.800 54.840 0.123 0.000 0.752 1142 L CB -0.248 41.907 42.059 0.161 0.000 0.899 1142 L HN 0.101 nan 8.230 nan 0.000 0.433 1143 D N -1.407 118.985 120.400 -0.014 0.000 2.317 1143 D HA -0.025 4.615 4.640 -0.000 0.000 0.211 1143 D C 1.332 177.607 176.300 -0.042 0.000 0.966 1143 D CA 1.348 55.333 54.000 -0.026 0.000 0.876 1143 D CB 0.077 40.864 40.800 -0.022 0.000 0.927 1143 D HN 0.511 nan 8.370 nan 0.000 0.519 1144 T N -3.667 110.846 114.554 -0.068 0.000 3.296 1144 T HA 0.432 4.782 4.350 -0.000 0.000 0.285 1144 T C 1.267 175.915 174.700 -0.087 0.000 1.014 1144 T CA 0.032 62.089 62.100 -0.072 0.000 0.920 1144 T CB 0.446 69.268 68.868 -0.075 0.000 1.143 1144 T HN 0.077 nan 8.240 nan 0.000 0.522 1145 G N 1.882 110.633 108.800 -0.081 0.000 2.225 1145 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 1145 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 1145 G C 0.631 175.462 174.900 -0.116 0.000 1.024 1145 G CA 0.630 45.688 45.100 -0.070 0.000 0.784 1145 G HN 0.602 nan 8.290 nan 0.000 0.507 1146 Q N -1.638 118.024 119.800 -0.230 0.000 2.432 1146 Q HA 0.113 4.453 4.340 -0.000 0.000 0.205 1146 Q C -0.084 175.709 176.000 -0.345 0.000 0.945 1146 Q CA 0.570 56.181 55.803 -0.321 0.000 0.924 1146 Q CB 0.373 28.854 28.738 -0.429 0.000 1.016 1146 Q HN 0.663 nan 8.270 nan 0.000 0.503 1147 Y N 0.730 120.973 120.300 -0.096 0.000 2.417 1147 Y HA 0.159 4.709 4.550 -0.000 0.000 0.336 1147 Y C 0.788 176.589 175.900 -0.165 0.000 0.961 1147 Y CA -0.702 57.303 58.100 -0.158 0.000 1.215 1147 Y CB 0.999 39.374 38.460 -0.142 0.000 1.120 1147 Y HN -0.014 nan 8.280 nan 0.000 0.499 1148 Q N 1.287 121.066 119.800 -0.036 0.000 2.187 1148 Q HA 0.027 4.367 4.340 -0.000 0.000 0.199 1148 Q C -0.259 175.710 176.000 -0.052 0.000 0.957 1148 Q CA 1.030 56.825 55.803 -0.014 0.000 0.857 1148 Q CB 0.515 29.259 28.738 0.010 0.000 0.929 1148 Q HN 0.629 nan 8.270 nan 0.000 0.453 1149 E N -0.853 119.193 120.200 -0.257 0.000 2.314 1149 E HA 0.139 4.489 4.350 -0.000 0.000 0.272 1149 E C -2.237 174.017 176.600 -0.577 0.000 0.884 1149 E CA -2.190 53.944 56.400 -0.443 0.000 0.753 1149 E CB 1.952 31.535 29.700 -0.195 0.000 1.213 1149 E HN -0.211 nan 8.360 nan 0.000 0.432 1150 P HA -0.187 nan 4.420 nan 0.000 0.218 1150 P C 1.177 178.401 177.300 -0.126 0.000 1.148 1150 P CA 1.209 64.120 63.100 -0.315 0.000 0.822 1150 P CB -0.102 31.451 31.700 -0.246 0.000 0.784 1151 W N 0.457 121.730 121.300 -0.046 0.000 2.421 1151 W HA -0.100 4.560 4.660 0.000 0.000 0.270 1151 W C 1.204 177.721 176.519 -0.004 0.000 1.233 1151 W CA 0.638 57.988 57.345 0.008 0.000 1.226 1151 W CB -1.565 27.908 29.460 0.022 0.000 1.121 1151 W HN 0.112 nan 8.180 nan 0.000 0.579 1152 Q N 0.059 119.430 119.800 -0.715 0.000 2.172 1152 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 1152 Q C 2.178 177.929 176.000 -0.416 0.000 0.964 1152 Q CA 1.889 57.338 55.803 -0.591 0.000 0.855 1152 Q CB -0.664 27.677 28.738 -0.662 0.000 0.918 1152 Q HN 0.381 nan 8.270 nan 0.000 0.444 1153 Y N 0.746 120.530 120.300 -0.860 0.000 2.163 1153 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 1153 Y C 2.022 177.678 175.900 -0.407 0.000 1.136 1153 Y CA 1.204 58.646 58.100 -1.097 0.000 1.147 1153 Y CB -0.339 37.541 38.460 -0.967 0.000 0.987 1153 Y HN -0.177 nan 8.280 nan 0.000 0.509 1154 V N 0.929 120.732 119.914 -0.185 0.000 2.332 1154 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 1154 V C 2.033 178.164 176.094 0.062 0.000 1.055 1154 V CA 2.277 64.600 62.300 0.037 0.000 1.038 1154 V CB -0.753 31.272 31.823 0.336 0.000 0.651 1154 V HN 0.402 nan 8.190 nan 0.000 0.450 1155 D N -0.187 120.259 120.400 0.077 0.000 2.149 1155 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 1155 D C 1.950 178.235 176.300 -0.026 0.000 0.990 1155 D CA 1.360 55.431 54.000 0.118 0.000 0.839 1155 D CB -0.309 40.606 40.800 0.192 0.000 0.948 1155 D HN 0.402 nan 8.370 nan 0.000 0.460 1156 D N -0.523 119.772 120.400 -0.176 0.000 2.149 1156 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 1156 D C 2.239 178.262 176.300 -0.460 0.000 0.972 1156 D CA 0.251 54.122 54.000 -0.215 0.000 0.835 1156 D CB -0.023 40.718 40.800 -0.097 0.000 0.966 1156 D HN 0.025 nan 8.370 nan 0.000 0.476 1157 V N -0.203 119.243 119.914 -0.779 0.000 2.261 1157 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 1157 V C 2.057 177.272 176.094 -1.466 0.000 1.047 1157 V CA 1.427 62.936 62.300 -1.319 0.000 1.015 1157 V CB -0.677 29.998 31.823 -1.914 0.000 0.642 1157 V HN 0.297 nan 8.190 nan 0.000 0.446 1158 W N -0.551 120.263 121.300 -0.811 0.000 2.350 1158 W HA -0.160 4.500 4.660 0.000 0.000 0.289 1158 W C 2.256 178.597 176.519 -0.296 0.000 1.215 1158 W CA 1.109 58.197 57.345 -0.428 0.000 1.236 1158 W CB -0.540 28.860 29.460 -0.099 0.000 1.130 1158 W HN 0.190 nan 8.180 nan 0.000 0.541 1159 L N 0.421 121.592 121.223 -0.088 0.000 2.017 1159 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 1159 L C 2.367 179.163 176.870 -0.124 0.000 1.073 1159 L CA 2.062 56.873 54.840 -0.048 0.000 0.745 1159 L CB -1.095 40.942 42.059 -0.037 0.000 0.894 1159 L HN 0.119 nan 8.230 nan 0.000 0.432 1160 M N -1.779 117.636 119.600 -0.308 0.000 2.108 1160 M HA -0.251 4.229 4.480 -0.000 0.000 0.261 1160 M C 2.068 178.222 176.300 -0.243 0.000 1.066 1160 M CA 1.910 57.044 55.300 -0.276 0.000 1.107 1160 M CB -0.186 32.145 32.600 -0.448 0.000 1.356 1160 M HN 0.235 nan 8.290 nan 0.000 0.406 1161 F N 1.046 120.668 119.950 -0.548 0.000 2.051 1161 F HA -0.175 4.352 4.527 -0.000 0.000 0.296 1161 F C 2.381 177.762 175.800 -0.698 0.000 1.122 1161 F CA 1.150 58.579 58.000 -0.953 0.000 1.201 1161 F CB -1.894 36.365 39.000 -1.236 0.000 0.978 1161 F HN 0.273 nan 8.300 nan 0.000 0.472 1162 N N 0.680 119.399 118.700 0.032 0.000 2.205 1162 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 1162 N C 1.522 177.146 175.510 0.190 0.000 1.015 1162 N CA 1.007 54.227 53.050 0.283 0.000 0.862 1162 N CB -0.578 38.102 38.487 0.322 0.000 0.986 1162 N HN 0.274 nan 8.380 nan 0.000 0.429 1163 N N 1.230 119.988 118.700 0.097 0.000 2.058 1163 N HA -0.088 4.652 4.740 -0.000 0.000 0.191 1163 N C 1.698 177.321 175.510 0.187 0.000 1.037 1163 N CA 1.372 54.492 53.050 0.117 0.000 0.848 1163 N CB -0.560 37.988 38.487 0.102 0.000 1.021 1163 N HN 0.231 nan 8.380 nan 0.000 0.422 1164 A N 0.429 123.335 122.820 0.142 0.000 1.930 1164 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 1164 A C 1.830 179.533 177.584 0.199 0.000 1.175 1164 A CA 0.915 53.065 52.037 0.187 0.000 0.627 1164 A CB -0.788 18.312 19.000 0.167 0.000 0.815 1164 A HN 0.365 nan 8.150 nan 0.000 0.443 1165 W N -0.963 120.351 121.300 0.024 0.000 2.519 1165 W HA 0.044 4.704 4.660 -0.000 0.000 0.266 1165 W C 1.812 178.451 176.519 0.200 0.000 1.253 1165 W CA 0.765 58.051 57.345 -0.098 0.000 1.274 1165 W CB -0.707 28.642 29.460 -0.184 0.000 1.114 1165 W HN 0.411 nan 8.180 nan 0.000 0.596 1166 L N -1.001 120.458 121.223 0.392 0.000 2.162 1166 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 1166 L C 2.167 179.197 176.870 0.267 0.000 1.086 1166 L CA 1.696 56.711 54.840 0.292 0.000 0.778 1166 L CB -1.178 41.013 42.059 0.220 0.000 0.928 1166 L HN -0.043 nan 8.230 nan 0.000 0.446 1167 Y N -0.158 120.253 120.300 0.186 0.000 2.365 1167 Y HA 0.138 4.688 4.550 -0.000 0.000 0.293 1167 Y C 0.796 176.806 175.900 0.183 0.000 1.119 1167 Y CA 0.253 58.447 58.100 0.155 0.000 1.203 1167 Y CB 0.335 38.897 38.460 0.170 0.000 1.026 1167 Y HN 0.207 nan 8.280 nan 0.000 0.549 1168 N N 0.883 119.732 118.700 0.249 0.000 2.430 1168 N HA 0.248 4.988 4.740 -0.000 0.000 0.298 1168 N C -0.911 174.720 175.510 0.202 0.000 1.130 1168 N CA -0.636 52.542 53.050 0.212 0.000 0.894 1168 N CB 1.238 39.935 38.487 0.349 0.000 1.209 1168 N HN 0.126 nan 8.380 nan 0.000 0.503 1169 R N 0.946 121.477 120.500 0.052 0.000 2.679 1169 R HA -0.026 4.314 4.340 -0.000 0.000 0.268 1169 R C 1.426 177.604 176.300 -0.204 0.000 1.044 1169 R CA 0.081 56.145 56.100 -0.060 0.000 1.105 1169 R CB 0.967 31.224 30.300 -0.071 0.000 0.989 1169 R HN 0.637 nan 8.270 nan 0.000 0.447 1170 K N 0.857 120.963 120.400 -0.490 0.000 2.103 1170 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 1170 K C 1.377 177.663 176.600 -0.523 0.000 1.048 1170 K CA 2.023 57.665 56.287 -1.075 0.000 0.930 1170 K CB 0.075 32.142 32.500 -0.720 0.000 0.716 1170 K HN 0.726 nan 8.250 nan 0.000 0.444 1171 T N -1.080 113.337 114.554 -0.227 0.000 3.107 1171 T HA 0.066 4.416 4.350 -0.000 0.000 0.249 1171 T C 0.669 175.353 174.700 -0.027 0.000 1.096 1171 T CA -0.024 62.026 62.100 -0.084 0.000 1.012 1171 T CB -0.166 68.663 68.868 -0.065 0.000 0.977 1171 T HN 0.223 nan 8.240 nan 0.000 0.527 1172 S N 0.938 116.630 115.700 -0.012 0.000 2.573 1172 S HA 0.225 4.695 4.470 -0.000 0.000 0.277 1172 S C 1.353 175.955 174.600 0.004 0.000 1.346 1172 S CA -0.755 57.449 58.200 0.006 0.000 1.034 1172 S CB 1.358 64.582 63.200 0.039 0.000 0.879 1172 S HN 0.505 nan 8.310 nan 0.000 0.528 1173 R N 1.002 121.424 120.500 -0.130 0.000 2.112 1173 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 1173 R C 1.836 177.889 176.300 -0.410 0.000 1.137 1173 R CA 2.177 58.036 56.100 -0.403 0.000 0.944 1173 R CB -0.997 28.969 30.300 -0.555 0.000 0.857 1173 R HN 0.645 nan 8.270 nan 0.000 0.435 1174 V N 0.231 120.029 119.914 -0.193 0.000 2.332 1174 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 1174 V C 2.068 178.318 176.094 0.259 0.000 1.055 1174 V CA 2.041 64.327 62.300 -0.024 0.000 1.038 1174 V CB -0.760 31.045 31.823 -0.030 0.000 0.651 1174 V HN 0.415 nan 8.190 nan 0.000 0.450 1175 Y N 0.993 121.391 120.300 0.163 0.000 2.163 1175 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 1175 Y C 2.544 178.627 175.900 0.305 0.000 1.136 1175 Y CA 1.822 60.092 58.100 0.284 0.000 1.147 1175 Y CB -0.207 38.404 38.460 0.251 0.000 0.987 1175 Y HN 0.150 nan 8.280 nan 0.000 0.509 1176 K N -1.072 119.620 120.400 0.487 0.000 2.097 1176 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 1176 K C 1.861 178.745 176.600 0.472 0.000 1.049 1176 K CA 1.466 58.011 56.287 0.430 0.000 0.933 1176 K CB -0.375 32.329 32.500 0.340 0.000 0.717 1176 K HN 0.214 nan 8.250 nan 0.000 0.442 1177 F N 0.784 120.844 119.950 0.184 0.000 2.146 1177 F HA -0.186 4.341 4.527 0.000 0.000 0.298 1177 F C 2.680 178.516 175.800 0.059 0.000 1.096 1177 F CA -0.046 58.051 58.000 0.161 0.000 1.275 1177 F CB -1.262 37.887 39.000 0.248 0.000 1.008 1177 F HN 0.138 nan 8.300 nan 0.000 0.480 1178 C N -0.279 119.164 119.300 0.238 0.000 2.413 1178 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 1178 C C 3.067 177.794 174.990 -0.438 0.000 1.236 1178 C CA 1.867 60.666 59.018 -0.365 0.000 1.735 1178 C CB -1.228 26.222 27.740 -0.484 0.000 2.031 1178 C HN 0.428 nan 8.230 nan 0.000 0.474 1179 S N 0.435 116.150 115.700 0.025 0.000 2.370 1179 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 1179 S C 1.817 176.392 174.600 -0.041 0.000 1.033 1179 S CA 1.977 60.269 58.200 0.152 0.000 1.011 1179 S CB -0.432 62.940 63.200 0.286 0.000 0.852 1179 S HN 0.705 nan 8.310 nan 0.000 0.457 1180 K N 1.900 122.277 120.400 -0.038 0.000 2.026 1180 K HA 0.045 4.365 4.320 -0.000 0.000 0.208 1180 K C 1.835 178.329 176.600 -0.176 0.000 1.048 1180 K CA 1.302 57.541 56.287 -0.079 0.000 0.929 1180 K CB -0.768 31.692 32.500 -0.067 0.000 0.713 1180 K HN 0.325 nan 8.250 nan 0.000 0.439 1181 L N 0.090 121.133 121.223 -0.300 0.000 2.042 1181 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 1181 L C 2.501 179.108 176.870 -0.438 0.000 1.076 1181 L CA 1.438 56.072 54.840 -0.342 0.000 0.749 1181 L CB -0.786 41.012 42.059 -0.436 0.000 0.893 1181 L HN 0.314 nan 8.230 nan 0.000 0.432 1182 A N -0.054 122.221 122.820 -0.909 0.000 1.902 1182 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 1182 A C 2.149 179.634 177.584 -0.166 0.000 1.181 1182 A CA 1.574 53.112 52.037 -0.832 0.000 0.623 1182 A CB -0.405 18.098 19.000 -0.829 0.000 0.818 1182 A HN 0.453 nan 8.150 nan 0.000 0.443 1183 E N -0.380 119.758 120.200 -0.104 0.000 2.058 1183 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 1183 E C 2.007 178.615 176.600 0.014 0.000 0.997 1183 E CA 1.444 57.841 56.400 -0.005 0.000 0.801 1183 E CB -0.337 29.358 29.700 -0.008 0.000 0.746 1183 E HN 0.383 nan 8.360 nan 0.000 0.450 1184 V N 0.952 120.865 119.914 -0.001 0.000 2.295 1184 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 1184 V C 1.997 178.143 176.094 0.088 0.000 1.049 1184 V CA 1.873 64.193 62.300 0.032 0.000 1.024 1184 V CB -0.494 31.343 31.823 0.023 0.000 0.648 1184 V HN 0.256 nan 8.190 nan 0.000 0.447 1185 F N 0.852 120.781 119.950 -0.035 0.000 2.102 1185 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 1185 F C 2.481 178.306 175.800 0.042 0.000 1.105 1185 F CA 2.084 60.086 58.000 0.003 0.000 1.239 1185 F CB -0.062 38.942 39.000 0.006 0.000 0.991 1185 F HN 0.168 nan 8.300 nan 0.000 0.474 1186 E N -0.248 119.996 120.200 0.074 0.000 2.097 1186 E HA -0.283 4.066 4.350 -0.000 0.000 0.196 1186 E C 2.240 178.818 176.600 -0.037 0.000 1.000 1186 E CA 1.507 57.937 56.400 0.049 0.000 0.804 1186 E CB -0.214 29.590 29.700 0.173 0.000 0.740 1186 E HN 0.552 nan 8.360 nan 0.000 0.454 1187 Q N 0.166 119.954 119.800 -0.020 0.000 2.084 1187 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 1187 Q C 2.056 178.020 176.000 -0.060 0.000 0.978 1187 Q CA 1.000 56.788 55.803 -0.025 0.000 0.844 1187 Q CB 0.030 28.766 28.738 -0.004 0.000 0.898 1187 Q HN 0.311 nan 8.270 nan 0.000 0.426 1188 E N 0.319 120.461 120.200 -0.096 0.000 2.107 1188 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 1188 E C 1.969 178.469 176.600 -0.167 0.000 0.982 1188 E CA 0.471 56.811 56.400 -0.100 0.000 0.809 1188 E CB -0.112 29.556 29.700 -0.054 0.000 0.756 1188 E HN 0.213 nan 8.360 nan 0.000 0.459 1189 I N 2.264 122.626 120.570 -0.347 0.000 2.406 1189 I HA -0.174 3.996 4.170 -0.000 0.000 0.249 1189 I C 2.135 178.162 176.117 -0.150 0.000 1.122 1189 I CA 1.651 62.736 61.300 -0.358 0.000 1.431 1189 I CB -0.792 36.714 38.000 -0.822 0.000 1.087 1189 I HN 0.104 nan 8.210 nan 0.000 0.424 1190 D N 1.762 122.097 120.400 -0.108 0.000 2.137 1190 D HA -0.217 4.423 4.640 -0.000 0.000 0.189 1190 D C -0.151 176.139 176.300 -0.016 0.000 0.998 1190 D CA 2.097 56.077 54.000 -0.033 0.000 0.839 1190 D CB -2.621 38.171 40.800 -0.013 0.000 0.962 1190 D HN 0.371 nan 8.370 nan 0.000 0.446 1191 P HA -0.025 nan 4.420 nan 0.000 0.218 1191 P C 1.825 179.124 177.300 -0.001 0.000 1.149 1191 P CA 0.956 64.053 63.100 -0.005 0.000 0.817 1191 P CB 0.026 31.722 31.700 -0.007 0.000 0.785 1192 V N -0.047 119.859 119.914 -0.014 0.000 2.358 1192 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 1192 V C 2.726 178.829 176.094 0.015 0.000 1.047 1192 V CA 1.631 63.928 62.300 -0.005 0.000 1.035 1192 V CB -1.047 30.763 31.823 -0.022 0.000 0.658 1192 V HN 0.026 nan 8.190 nan 0.000 0.452 1193 M N -0.126 119.485 119.600 0.018 0.000 2.132 1193 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 1193 M C 2.618 178.956 176.300 0.063 0.000 1.065 1193 M CA 2.334 57.664 55.300 0.049 0.000 1.122 1193 M CB -1.547 31.089 32.600 0.059 0.000 1.365 1193 M HN 0.589 nan 8.290 nan 0.000 0.411 1194 Q N 0.560 120.387 119.800 0.046 0.000 2.096 1194 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 1194 Q C 2.183 178.214 176.000 0.052 0.000 0.982 1194 Q CA 2.775 58.606 55.803 0.046 0.000 0.850 1194 Q CB -1.619 27.138 28.738 0.031 0.000 0.901 1194 Q HN 0.772 nan 8.270 nan 0.000 0.422 1195 S N -0.558 115.169 115.700 0.046 0.000 2.402 1195 S HA 0.073 4.543 4.470 -0.000 0.000 0.229 1195 S C 1.223 175.870 174.600 0.079 0.000 1.021 1195 S CA 0.668 58.898 58.200 0.050 0.000 0.974 1195 S CB -0.402 62.819 63.200 0.036 0.000 0.800 1195 S HN 0.581 nan 8.310 nan 0.000 0.484 1196 L N 0.000 121.286 121.223 0.106 0.000 2.949 1196 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1196 L CA 0.000 54.956 54.840 0.193 0.000 0.813 1196 L CB 0.000 42.169 42.059 0.183 0.000 0.961 1196 L HN 0.000 nan 8.230 nan 0.000 0.502