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 1f2i_1_G DATA FIRST_RESID 1093 DATA SEQUENCE NLLNYVVPKM RPYACPVESC DRRFSRSDEL TRHIRIHTGQ KPFQCRICMR DATA SEQUENCE NFSRSDHLTT HIRTHT 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 1093 N HA 0.000 nan 4.740 nan 0.000 0.220 1093 N C 0.000 175.539 175.510 0.048 0.000 1.280 1093 N CA 0.000 53.068 53.050 0.030 0.000 0.885 1093 N CB 0.000 38.504 38.487 0.028 0.000 1.341 1094 L N 3.023 124.265 121.223 0.031 0.000 2.599 1094 L HA 0.319 4.659 4.340 0.001 0.000 0.230 1094 L C 1.124 178.043 176.870 0.081 0.000 1.141 1094 L CA 0.891 55.754 54.840 0.038 0.000 0.877 1094 L CB -0.200 41.848 42.059 -0.019 0.000 1.009 1094 L HN 0.645 nan 8.230 nan 0.000 0.447 1095 L N -0.820 120.442 121.223 0.064 0.000 2.341 1095 L HA 0.035 4.375 4.340 0.001 0.000 0.214 1095 L C 1.266 178.177 176.870 0.069 0.000 1.115 1095 L CA 0.296 55.171 54.840 0.059 0.000 0.820 1095 L CB -0.216 41.865 42.059 0.036 0.000 0.944 1095 L HN 0.342 nan 8.230 nan 0.000 0.452 1096 N N -1.088 117.660 118.700 0.080 0.000 2.280 1096 N HA -0.041 4.699 4.740 0.001 0.000 0.192 1096 N C 0.063 175.626 175.510 0.088 0.000 1.109 1096 N CA -0.008 53.081 53.050 0.065 0.000 0.855 1096 N CB 0.205 38.721 38.487 0.049 0.000 0.974 1096 N HN 0.159 nan 8.380 nan 0.000 0.482 1097 Y N 2.512 122.814 120.300 0.003 0.000 2.442 1097 Y HA 0.165 4.715 4.550 0.000 0.000 0.330 1097 Y C 0.023 175.926 175.900 0.005 0.000 1.129 1097 Y CA -0.666 57.437 58.100 0.004 0.000 1.365 1097 Y CB 0.519 38.981 38.460 0.004 0.000 1.233 1097 Y HN -0.206 nan 8.280 nan 0.000 0.529 1098 V N 4.986 124.500 119.914 -0.667 0.000 2.487 1098 V HA 0.432 4.553 4.120 0.001 0.000 0.298 1098 V C -0.482 175.130 176.094 -0.803 0.000 1.028 1098 V CA -1.406 60.591 62.300 -0.505 0.000 0.860 1098 V CB 0.890 32.555 31.823 -0.263 0.000 0.991 1098 V HN 0.554 nan 8.190 nan 0.000 0.427 1099 V N 5.695 125.332 119.914 -0.461 0.000 2.493 1099 V HA 0.142 4.263 4.120 0.001 0.000 0.292 1099 V C -1.645 174.338 176.094 -0.186 0.000 1.016 1099 V CA -0.511 61.631 62.300 -0.263 0.000 1.097 1099 V CB 0.005 31.816 31.823 -0.020 0.000 0.947 1099 V HN 0.888 nan 8.190 nan 0.000 0.479 1100 P HA 0.122 nan 4.420 nan 0.000 0.264 1100 P C -0.160 177.121 177.300 -0.032 0.000 1.193 1100 P CA -0.134 62.920 63.100 -0.076 0.000 0.763 1100 P CB 0.307 31.990 31.700 -0.029 0.000 0.810 1101 K N 3.691 124.073 120.400 -0.031 0.000 2.412 1101 K HA 0.239 4.560 4.320 0.001 0.000 0.284 1101 K C 0.207 176.808 176.600 0.001 0.000 1.046 1101 K CA 0.457 56.738 56.287 -0.010 0.000 0.999 1101 K CB 0.254 32.745 32.500 -0.014 0.000 0.941 1101 K HN 0.508 nan 8.250 nan 0.000 0.474 1102 M N 1.641 121.252 119.600 0.020 0.000 2.719 1102 M HA 0.412 4.893 4.480 0.001 0.000 0.291 1102 M C -0.403 175.921 176.300 0.040 0.000 1.264 1102 M CA -0.758 54.555 55.300 0.021 0.000 0.811 1102 M CB 2.418 35.033 32.600 0.025 0.000 1.756 1102 M HN 0.332 nan 8.290 nan 0.000 0.464 1103 R N 0.582 121.100 120.500 0.030 0.000 2.687 1103 R HA 0.259 4.599 4.340 0.001 0.000 0.264 1103 R C -2.302 174.018 176.300 0.034 0.000 1.715 1103 R CA -1.149 54.983 56.100 0.053 0.000 1.633 1103 R CB 0.782 31.073 30.300 -0.015 0.000 1.353 1103 R HN 0.271 nan 8.270 nan 0.000 0.653 1104 P HA -0.059 nan 4.420 nan 0.000 0.231 1104 P C -0.430 176.721 177.300 -0.249 0.000 1.168 1104 P CA 0.672 63.676 63.100 -0.160 0.000 0.779 1104 P CB 0.243 31.773 31.700 -0.284 0.000 0.844 1105 Y N 0.878 121.227 120.300 0.082 0.000 2.650 1105 Y HA 0.486 5.036 4.550 0.001 0.000 0.343 1105 Y C 0.868 176.856 175.900 0.147 0.000 1.078 1105 Y CA -1.070 57.099 58.100 0.115 0.000 1.356 1105 Y CB -0.078 38.465 38.460 0.139 0.000 1.204 1105 Y HN -0.087 nan 8.280 nan 0.000 0.508 1106 A N 2.138 125.058 122.820 0.167 0.000 2.328 1106 A HA 0.320 4.641 4.320 0.001 0.000 0.284 1106 A C -0.053 177.635 177.584 0.173 0.000 1.160 1106 A CA -0.737 51.377 52.037 0.129 0.000 0.818 1106 A CB 0.138 19.170 19.000 0.053 0.000 1.087 1106 A HN 0.900 nan 8.150 nan 0.000 0.504 1107 C N 5.679 125.091 119.300 0.188 0.000 2.590 1107 C HA 0.240 4.700 4.460 0.001 0.000 0.411 1107 C C -0.181 174.909 174.990 0.167 0.000 1.420 1107 C CA -0.730 58.434 59.018 0.244 0.000 1.643 1107 C CB -0.187 27.745 27.740 0.320 0.000 2.528 1107 C HN 0.768 nan 8.230 nan 0.000 0.606 1108 P HA -0.053 nan 4.420 nan 0.000 0.222 1108 P C 0.451 177.790 177.300 0.065 0.000 1.147 1108 P CA 0.885 64.046 63.100 0.102 0.000 0.790 1108 P CB -0.207 31.555 31.700 0.103 0.000 0.780 1109 V N 3.141 123.090 119.914 0.059 0.000 2.450 1109 V HA -0.043 4.078 4.120 0.001 0.000 0.281 1109 V C 1.971 178.055 176.094 -0.016 0.000 1.019 1109 V CA 0.448 62.731 62.300 -0.028 0.000 1.062 1109 V CB 0.170 31.874 31.823 -0.199 0.000 0.979 1109 V HN 0.088 nan 8.190 nan 0.000 0.477 1110 E N 3.151 123.342 120.200 -0.014 0.000 2.130 1110 E HA -0.182 4.168 4.350 0.001 0.000 0.196 1110 E C 2.001 178.595 176.600 -0.011 0.000 0.998 1110 E CA 1.784 58.180 56.400 -0.006 0.000 0.806 1110 E CB -0.070 29.626 29.700 -0.007 0.000 0.738 1110 E HN 0.885 nan 8.360 nan 0.000 0.459 1111 S N -0.566 115.118 115.700 -0.028 0.000 2.631 1111 S HA 0.055 4.525 4.470 0.001 0.000 0.217 1111 S C 0.902 175.495 174.600 -0.012 0.000 0.958 1111 S CA -0.414 57.773 58.200 -0.022 0.000 0.920 1111 S CB -0.310 62.872 63.200 -0.029 0.000 0.776 1111 S HN 0.188 nan 8.310 nan 0.000 0.517 1112 C N 3.823 123.120 119.300 -0.005 0.000 2.298 1112 C HA 0.558 5.019 4.460 0.001 0.000 0.323 1112 C C 0.595 175.620 174.990 0.057 0.000 1.284 1112 C CA -0.763 58.286 59.018 0.051 0.000 1.577 1112 C CB 0.601 28.402 27.740 0.102 0.000 2.249 1112 C HN 0.569 nan 8.230 nan 0.000 0.497 1113 D N 3.967 124.391 120.400 0.039 0.000 2.325 1113 D HA 0.041 4.681 4.640 0.001 0.000 0.225 1113 D C 0.520 176.791 176.300 -0.048 0.000 1.096 1113 D CA -0.058 53.942 54.000 0.000 0.000 0.844 1113 D CB -0.090 40.704 40.800 -0.009 0.000 0.925 1113 D HN 0.414 nan 8.370 nan 0.000 0.513 1114 R N 1.028 121.494 120.500 -0.056 0.000 2.543 1114 R HA 0.459 4.799 4.340 0.001 0.000 0.277 1114 R C 0.347 176.462 176.300 -0.308 0.000 1.074 1114 R CA -0.089 55.848 56.100 -0.272 0.000 1.076 1114 R CB 0.810 30.871 30.300 -0.399 0.000 0.993 1114 R HN 0.212 nan 8.270 nan 0.000 0.459 1115 R N 1.795 121.990 120.500 -0.508 0.000 2.725 1115 R HA 0.524 4.864 4.340 0.001 0.000 0.277 1115 R C -0.868 175.099 176.300 -0.555 0.000 0.987 1115 R CA -0.624 55.301 56.100 -0.291 0.000 0.901 1115 R CB 1.680 31.901 30.300 -0.132 0.000 1.207 1115 R HN 0.325 nan 8.270 nan 0.000 0.463 1116 F N -1.044 118.937 119.950 0.051 0.000 2.620 1116 F HA 0.350 4.878 4.527 0.001 0.000 0.320 1116 F C 1.218 177.109 175.800 0.152 0.000 1.069 1116 F CA -0.717 57.319 58.000 0.060 0.000 0.953 1116 F CB 2.163 41.172 39.000 0.016 0.000 1.322 1116 F HN 0.405 nan 8.300 nan 0.000 0.479 1117 S N -0.168 115.713 115.700 0.303 0.000 2.362 1117 S HA 0.108 4.578 4.470 0.001 0.000 0.221 1117 S C 0.683 175.440 174.600 0.262 0.000 1.032 1117 S CA 0.747 59.091 58.200 0.241 0.000 0.973 1117 S CB -0.012 63.271 63.200 0.138 0.000 0.849 1117 S HN 0.413 nan 8.310 nan 0.000 0.465 1118 R N 0.321 120.861 120.500 0.067 0.000 2.668 1118 R HA 0.400 4.741 4.340 0.001 0.000 0.279 1118 R C 1.200 177.109 176.300 -0.653 0.000 0.976 1118 R CA -0.044 55.918 56.100 -0.229 0.000 0.978 1118 R CB 1.098 31.316 30.300 -0.137 0.000 1.133 1118 R HN 0.142 nan 8.270 nan 0.000 0.484 1119 S N 0.934 115.958 115.700 -1.127 0.000 2.383 1119 S HA -0.139 4.331 4.470 0.001 0.000 0.227 1119 S C 1.176 175.512 174.600 -0.441 0.000 1.026 1119 S CA 1.775 59.347 58.200 -1.046 0.000 0.981 1119 S CB -0.133 62.596 63.200 -0.784 0.000 0.818 1119 S HN 0.730 nan 8.310 nan 0.000 0.472 1120 D N 1.047 121.257 120.400 -0.316 0.000 2.178 1120 D HA -0.144 4.497 4.640 0.001 0.000 0.201 1120 D C 1.701 177.861 176.300 -0.235 0.000 0.980 1120 D CA 1.051 54.928 54.000 -0.204 0.000 0.842 1120 D CB -0.742 39.971 40.800 -0.144 0.000 0.948 1120 D HN 0.603 nan 8.370 nan 0.000 0.472 1121 E N -0.144 119.879 120.200 -0.295 0.000 2.047 1121 E HA -0.102 4.248 4.350 0.001 0.000 0.191 1121 E C 2.103 178.252 176.600 -0.752 0.000 0.987 1121 E CA 0.387 56.546 56.400 -0.402 0.000 0.799 1121 E CB -0.110 29.428 29.700 -0.269 0.000 0.752 1121 E HN 0.151 nan 8.360 nan 0.000 0.449 1122 L N 0.971 121.779 121.223 -0.693 0.000 2.017 1122 L HA -0.151 4.190 4.340 0.001 0.000 0.208 1122 L C 2.165 178.876 176.870 -0.264 0.000 1.073 1122 L CA 1.967 56.447 54.840 -0.600 0.000 0.745 1122 L CB -0.874 41.119 42.059 -0.110 0.000 0.894 1122 L HN 0.019 nan 8.230 nan 0.000 0.432 1123 T N 0.073 114.519 114.554 -0.180 0.000 2.737 1123 T HA -0.199 4.152 4.350 0.001 0.000 0.269 1123 T C 1.983 176.644 174.700 -0.066 0.000 1.040 1123 T CA 1.724 63.776 62.100 -0.079 0.000 1.142 1123 T CB -0.233 68.596 68.868 -0.065 0.000 0.861 1123 T HN 0.396 nan 8.240 nan 0.000 0.456 1124 R N -0.131 120.300 120.500 -0.116 0.000 2.066 1124 R HA -0.060 4.280 4.340 0.001 0.000 0.232 1124 R C 2.389 178.645 176.300 -0.074 0.000 1.131 1124 R CA 1.582 57.638 56.100 -0.073 0.000 0.955 1124 R CB -0.572 29.670 30.300 -0.098 0.000 0.851 1124 R HN 0.582 nan 8.270 nan 0.000 0.432 1125 H N 1.129 120.049 119.070 -0.250 0.000 2.353 1125 H HA -0.022 4.534 4.556 0.001 0.000 0.300 1125 H C 1.967 177.177 175.328 -0.197 0.000 1.090 1125 H CA 1.706 57.633 56.048 -0.202 0.000 1.327 1125 H CB -0.159 29.461 29.762 -0.238 0.000 1.383 1125 H HN 0.073 nan 8.280 nan 0.000 0.508 1126 I N 0.400 120.960 120.570 -0.016 0.000 2.423 1126 I HA -0.258 3.913 4.170 0.001 0.000 0.254 1126 I C 2.245 178.294 176.117 -0.114 0.000 1.151 1126 I CA 1.179 62.487 61.300 0.012 0.000 1.421 1126 I CB -0.314 37.760 38.000 0.123 0.000 1.079 1126 I HN 0.332 nan 8.210 nan 0.000 0.431 1127 R N 0.395 120.825 120.500 -0.116 0.000 2.285 1127 R HA -0.040 4.301 4.340 0.001 0.000 0.213 1127 R C 2.124 178.341 176.300 -0.138 0.000 1.068 1127 R CA 0.823 56.876 56.100 -0.079 0.000 1.004 1127 R CB -0.100 30.187 30.300 -0.022 0.000 0.873 1127 R HN 0.422 nan 8.270 nan 0.000 0.467 1128 I N -0.246 120.132 120.570 -0.320 0.000 2.286 1128 I HA -0.249 3.922 4.170 0.001 0.000 0.245 1128 I C 1.929 177.902 176.117 -0.240 0.000 1.104 1128 I CA 1.085 62.178 61.300 -0.346 0.000 1.397 1128 I CB -0.238 37.402 38.000 -0.600 0.000 1.072 1128 I HN 0.221 nan 8.210 nan 0.000 0.417 1129 H N -0.030 118.974 119.070 -0.110 0.000 2.372 1129 H HA -0.053 4.503 4.556 0.001 0.000 0.301 1129 H C 2.478 177.789 175.328 -0.030 0.000 1.065 1129 H CA 2.012 58.028 56.048 -0.055 0.000 1.364 1129 H CB -0.786 28.956 29.762 -0.032 0.000 1.406 1129 H HN 0.367 nan 8.280 nan 0.000 0.521 1130 T N -2.391 112.213 114.554 0.082 0.000 3.067 1130 T HA 0.143 4.493 4.350 0.001 0.000 0.261 1130 T C 1.794 176.501 174.700 0.011 0.000 1.110 1130 T CA 0.857 62.983 62.100 0.043 0.000 1.113 1130 T CB -0.338 68.548 68.868 0.031 0.000 0.917 1130 T HN 0.543 nan 8.240 nan 0.000 0.499 1131 G N 1.111 109.908 108.800 -0.005 0.000 2.168 1131 G HA2 -0.277 3.683 3.960 0.001 0.000 0.257 1131 G HA3 -0.277 3.683 3.960 0.001 0.000 0.257 1131 G C -0.176 174.714 174.900 -0.017 0.000 0.997 1131 G CA 0.273 45.364 45.100 -0.014 0.000 0.708 1131 G HN 0.704 nan 8.290 nan 0.000 0.520 1132 Q N -0.327 119.464 119.800 -0.016 0.000 2.314 1132 Q HA 0.495 4.836 4.340 0.001 0.000 0.258 1132 Q C 0.202 176.198 176.000 -0.008 0.000 0.954 1132 Q CA 0.310 56.100 55.803 -0.022 0.000 0.890 1132 Q CB 0.532 29.253 28.738 -0.029 0.000 1.210 1132 Q HN 0.357 nan 8.270 nan 0.000 0.410 1133 K N 3.632 124.019 120.400 -0.022 0.000 2.687 1133 K HA 0.204 4.524 4.320 0.001 0.000 0.197 1133 K C -2.070 174.495 176.600 -0.058 0.000 1.049 1133 K CA -1.328 54.971 56.287 0.021 0.000 1.030 1133 K CB 1.482 33.979 32.500 -0.004 0.000 1.261 1133 K HN 0.369 nan 8.250 nan 0.000 0.565 1134 P HA -0.077 nan 4.420 nan 0.000 0.233 1134 P C -0.360 176.570 177.300 -0.617 0.000 1.167 1134 P CA 0.520 63.324 63.100 -0.492 0.000 0.770 1134 P CB 0.138 31.417 31.700 -0.700 0.000 0.837 1135 F N 0.265 120.264 119.950 0.082 0.000 2.422 1135 F HA 0.569 5.096 4.527 0.001 0.000 0.333 1135 F C 0.883 176.792 175.800 0.181 0.000 1.095 1135 F CA -0.669 57.399 58.000 0.113 0.000 1.038 1135 F CB 1.348 40.416 39.000 0.113 0.000 1.156 1135 F HN -0.237 nan 8.300 nan 0.000 0.483 1136 Q N 1.785 121.762 119.800 0.295 0.000 2.359 1136 Q HA 0.434 4.775 4.340 0.001 0.000 0.274 1136 Q C -1.537 174.602 176.000 0.231 0.000 1.074 1136 Q CA -0.882 55.069 55.803 0.247 0.000 0.810 1136 Q CB 2.332 31.141 28.738 0.118 0.000 1.342 1136 Q HN 0.934 nan 8.270 nan 0.000 0.427 1137 C N 4.623 124.086 119.300 0.272 0.000 2.373 1137 C HA 0.401 4.861 4.460 0.001 0.000 0.354 1137 C C 1.075 176.156 174.990 0.151 0.000 1.249 1137 C CA -0.339 58.825 59.018 0.243 0.000 1.784 1137 C CB -0.540 27.437 27.740 0.395 0.000 2.408 1137 C HN 1.026 nan 8.230 nan 0.000 0.542 1138 R N 3.883 124.440 120.500 0.096 0.000 2.377 1138 R HA -0.017 4.324 4.340 0.001 0.000 0.207 1138 R C 1.133 177.435 176.300 0.003 0.000 1.075 1138 R CA 1.128 57.255 56.100 0.045 0.000 1.035 1138 R CB -0.119 30.199 30.300 0.031 0.000 0.857 1138 R HN 0.785 nan 8.270 nan 0.000 0.475 1139 I N -0.620 119.936 120.570 -0.025 0.000 2.594 1139 I HA -0.153 4.018 4.170 0.001 0.000 0.237 1139 I C 2.099 178.150 176.117 -0.110 0.000 1.071 1139 I CA 0.556 61.749 61.300 -0.179 0.000 1.427 1139 I CB -0.181 37.478 38.000 -0.567 0.000 1.218 1139 I HN 0.266 nan 8.210 nan 0.000 0.444 1140 C N 0.167 119.481 119.300 0.023 0.000 2.791 1140 C HA 0.348 4.809 4.460 0.001 0.000 0.270 1140 C C 1.431 176.496 174.990 0.126 0.000 1.257 1140 C CA -0.703 58.407 59.018 0.154 0.000 1.699 1140 C CB -0.615 27.364 27.740 0.398 0.000 1.904 1140 C HN 0.598 nan 8.230 nan 0.000 0.603 1141 M N 0.012 119.677 119.600 0.107 0.000 2.503 1141 M HA -0.194 4.286 4.480 0.001 0.000 0.199 1141 M C 0.223 176.552 176.300 0.049 0.000 0.466 1141 M CA 1.117 56.461 55.300 0.074 0.000 0.510 1141 M CB -1.782 30.841 32.600 0.037 0.000 1.858 1141 M HN 0.765 nan 8.290 nan 0.000 0.799 1142 R N 1.447 121.988 120.500 0.069 0.000 2.410 1142 R HA 0.369 4.709 4.340 0.001 0.000 0.288 1142 R C 0.048 176.234 176.300 -0.190 0.000 1.051 1142 R CA -0.279 55.753 56.100 -0.114 0.000 1.021 1142 R CB 0.885 31.064 30.300 -0.202 0.000 1.032 1142 R HN 0.353 nan 8.270 nan 0.000 0.481 1143 N N 3.285 121.769 118.700 -0.359 0.000 2.473 1143 N HA 0.310 5.051 4.740 0.001 0.000 0.291 1143 N C -1.310 173.861 175.510 -0.565 0.000 1.083 1143 N CA -0.170 52.735 53.050 -0.242 0.000 0.951 1143 N CB 1.163 39.576 38.487 -0.123 0.000 1.164 1143 N HN 0.233 nan 8.380 nan 0.000 0.480 1144 F N -0.612 119.387 119.950 0.082 0.000 2.603 1144 F HA 0.229 4.757 4.527 0.001 0.000 0.317 1144 F C 1.456 177.399 175.800 0.238 0.000 1.066 1144 F CA -0.856 57.217 58.000 0.122 0.000 0.941 1144 F CB 1.571 40.637 39.000 0.111 0.000 1.291 1144 F HN 0.430 nan 8.300 nan 0.000 0.472 1145 S N 0.046 115.972 115.700 0.376 0.000 2.486 1145 S HA 0.278 4.748 4.470 0.001 0.000 0.220 1145 S C 0.446 175.285 174.600 0.397 0.000 1.011 1145 S CA -0.025 58.368 58.200 0.321 0.000 0.921 1145 S CB -0.022 63.278 63.200 0.167 0.000 0.785 1145 S HN 0.551 nan 8.310 nan 0.000 0.517 1146 R N 0.542 121.186 120.500 0.240 0.000 2.670 1146 R HA 0.493 4.834 4.340 0.001 0.000 0.289 1146 R C 0.533 176.446 176.300 -0.645 0.000 0.965 1146 R CA -0.104 55.896 56.100 -0.167 0.000 0.899 1146 R CB 1.532 31.717 30.300 -0.192 0.000 1.173 1146 R HN 0.201 nan 8.270 nan 0.000 0.456 1147 S N 1.262 116.232 115.700 -1.217 0.000 2.368 1147 S HA -0.164 4.307 4.470 0.001 0.000 0.224 1147 S C 1.351 175.605 174.600 -0.576 0.000 1.029 1147 S CA 2.092 59.590 58.200 -1.169 0.000 0.988 1147 S CB -0.074 62.544 63.200 -0.970 0.000 0.838 1147 S HN 0.738 nan 8.310 nan 0.000 0.462 1148 D N 0.487 120.588 120.400 -0.499 0.000 2.123 1148 D HA -0.197 4.444 4.640 0.001 0.000 0.196 1148 D C 1.533 177.647 176.300 -0.310 0.000 0.992 1148 D CA 1.496 55.265 54.000 -0.384 0.000 0.833 1148 D CB -1.233 39.325 40.800 -0.404 0.000 0.954 1148 D HN 0.519 nan 8.370 nan 0.000 0.455 1149 H N -0.242 118.696 119.070 -0.221 0.000 2.491 1149 H HA 0.041 4.598 4.556 0.001 0.000 0.290 1149 H C 2.105 177.167 175.328 -0.445 0.000 1.050 1149 H CA 0.773 56.699 56.048 -0.203 0.000 1.309 1149 H CB -0.146 29.576 29.762 -0.066 0.000 1.392 1149 H HN 0.250 nan 8.280 nan 0.000 0.554 1150 L N 0.105 121.034 121.223 -0.491 0.000 2.127 1150 L HA -0.011 4.330 4.340 0.001 0.000 0.203 1150 L C 2.112 178.762 176.870 -0.367 0.000 1.080 1150 L CA 1.497 55.851 54.840 -0.811 0.000 0.768 1150 L CB -0.733 41.017 42.059 -0.515 0.000 0.924 1150 L HN -0.038 nan 8.230 nan 0.000 0.444 1151 T N -0.459 113.949 114.554 -0.242 0.000 2.652 1151 T HA -0.193 4.158 4.350 0.001 0.000 0.267 1151 T C 1.763 176.405 174.700 -0.097 0.000 1.039 1151 T CA 2.163 64.181 62.100 -0.135 0.000 1.153 1151 T CB -0.546 68.243 68.868 -0.132 0.000 0.863 1151 T HN 0.448 nan 8.240 nan 0.000 0.428 1152 T N 0.441 114.937 114.554 -0.096 0.000 2.665 1152 T HA -0.190 4.161 4.350 0.001 0.000 0.268 1152 T C 1.760 176.430 174.700 -0.050 0.000 1.035 1152 T CA 1.989 64.058 62.100 -0.052 0.000 1.151 1152 T CB -0.434 68.430 68.868 -0.007 0.000 0.862 1152 T HN 0.696 nan 8.240 nan 0.000 0.438 1153 H N 0.371 119.330 119.070 -0.184 0.000 2.357 1153 H HA 0.095 4.651 4.556 0.001 0.000 0.301 1153 H C 2.126 177.384 175.328 -0.116 0.000 1.082 1153 H CA 1.392 57.343 56.048 -0.162 0.000 1.342 1153 H CB -0.320 29.293 29.762 -0.248 0.000 1.389 1153 H HN 0.320 nan 8.280 nan 0.000 0.511 1154 I N 0.429 121.016 120.570 0.028 0.000 2.394 1154 I HA -0.201 3.969 4.170 0.001 0.000 0.251 1154 I C 2.162 178.280 176.117 0.000 0.000 1.136 1154 I CA 1.073 62.431 61.300 0.097 0.000 1.425 1154 I CB -0.296 37.784 38.000 0.133 0.000 1.079 1154 I HN 0.332 nan 8.210 nan 0.000 0.425 1155 R N 0.203 120.674 120.500 -0.048 0.000 2.285 1155 R HA -0.118 4.223 4.340 0.001 0.000 0.213 1155 R C 2.191 178.451 176.300 -0.068 0.000 1.068 1155 R CA 1.678 57.753 56.100 -0.042 0.000 1.004 1155 R CB -0.291 29.983 30.300 -0.043 0.000 0.873 1155 R HN 0.492 nan 8.270 nan 0.000 0.467 1156 T N -2.850 111.613 114.554 -0.152 0.000 3.067 1156 T HA -0.023 4.327 4.350 0.001 0.000 0.257 1156 T C 1.578 176.176 174.700 -0.170 0.000 1.105 1156 T CA 0.392 62.383 62.100 -0.181 0.000 1.104 1156 T CB -0.069 68.641 68.868 -0.263 0.000 0.925 1156 T HN 0.202 nan 8.240 nan 0.000 0.498 1157 H N 1.463 120.453 119.070 -0.132 0.000 2.422 1157 H HA 0.111 4.667 4.556 0.001 0.000 0.298 1157 H C 0.536 175.837 175.328 -0.044 0.000 1.098 1157 H CA 1.452 57.451 56.048 -0.082 0.000 1.315 1157 H CB 0.114 29.846 29.762 -0.051 0.000 1.382 1157 H HN 0.448 nan 8.280 nan 0.000 0.523 1158 T N 0.000 114.599 114.554 0.075 0.000 3.816 1158 T HA 0.000 4.350 4.350 0.001 0.000 0.228 1158 T CA 0.000 62.123 62.100 0.039 0.000 1.349 1158 T CB 0.000 68.892 68.868 0.040 0.000 0.612 1158 T HN 0.000 nan 8.240 nan 0.000 0.658