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 1bos_1_A DATA FIRST_RESID 1101 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 1101 T HA 0.000 nan 4.350 nan 0.000 0.000 1101 T C 0.000 174.691 174.700 -0.015 0.000 0.000 1101 T CA 0.000 62.094 62.100 -0.009 0.000 0.000 1101 T CB 0.000 68.863 68.868 -0.008 0.000 0.000 1102 P HA 0.301 nan 4.420 nan 0.000 0.269 1102 P C -0.682 176.598 177.300 -0.034 0.000 1.209 1102 P CA -0.220 62.868 63.100 -0.021 0.000 0.776 1102 P CB 0.561 32.252 31.700 -0.015 0.000 0.876 1103 D N 0.554 120.931 120.400 -0.039 0.000 2.423 1103 D HA 0.010 4.650 4.640 0.000 0.000 0.238 1103 D C 0.919 177.182 176.300 -0.061 0.000 1.142 1103 D CA -0.079 53.887 54.000 -0.056 0.000 0.884 1103 D CB 0.537 41.306 40.800 -0.052 0.000 1.199 1103 D HN 0.394 nan 8.370 nan 0.000 0.438 1104 c N 1.828 120.377 118.600 -0.085 0.000 2.485 1104 c HA 0.378 4.948 4.570 0.000 0.000 0.445 1104 c C -0.257 173.775 174.090 -0.098 0.000 1.404 1104 c CA 0.318 56.595 56.329 -0.087 0.000 2.577 1104 c CB 0.034 42.479 42.510 -0.108 0.000 2.780 1104 c HN 0.498 nan 8.230 nan 0.000 0.574 1105 V N 0.100 119.936 119.914 -0.130 0.000 3.087 1105 V HA 0.709 4.829 4.120 0.000 0.000 0.306 1105 V C -0.880 175.134 176.094 -0.133 0.000 1.187 1105 V CA -0.150 62.076 62.300 -0.123 0.000 0.999 1105 V CB 1.144 32.883 31.823 -0.141 0.000 1.049 1105 V HN 0.305 nan 8.190 nan 0.000 0.431 1106 T N 1.557 116.049 114.554 -0.104 0.000 2.886 1106 T HA 0.950 5.300 4.350 0.000 0.000 0.292 1106 T C 0.097 174.748 174.700 -0.082 0.000 1.012 1106 T CA 0.089 62.130 62.100 -0.098 0.000 0.982 1106 T CB 1.536 70.359 68.868 -0.074 0.000 1.018 1106 T HN 1.735 nan 8.240 nan 0.000 0.451 1107 G N 1.828 110.580 108.800 -0.080 0.000 2.317 1107 G HA2 0.409 4.369 3.960 0.000 0.000 0.293 1107 G HA3 0.409 4.369 3.960 0.000 0.000 0.293 1107 G C -1.897 172.972 174.900 -0.052 0.000 1.287 1107 G CA -0.955 44.109 45.100 -0.060 0.000 0.850 1107 G HN 0.603 nan 8.290 nan 0.000 0.515 1108 K N -0.292 120.087 120.400 -0.036 0.000 2.118 1108 K HA 0.543 4.863 4.320 0.000 0.000 0.264 1108 K C -0.037 176.541 176.600 -0.037 0.000 1.000 1108 K CA -0.626 55.649 56.287 -0.020 0.000 0.929 1108 K CB 2.219 34.718 32.500 -0.003 0.000 1.021 1108 K HN 0.228 nan 8.250 nan 0.000 0.463 1109 V N 2.899 122.801 119.914 -0.020 0.000 2.479 1109 V HA -0.051 4.069 4.120 0.000 0.000 0.281 1109 V C 1.590 177.658 176.094 -0.043 0.000 1.031 1109 V CA 0.517 62.791 62.300 -0.042 0.000 1.038 1109 V CB 0.590 32.423 31.823 0.016 0.000 0.981 1109 V HN 0.842 nan 8.190 nan 0.000 0.478 1110 E N 3.780 123.914 120.200 -0.110 0.000 2.076 1110 E HA -0.007 4.343 4.350 0.000 0.000 0.190 1110 E C -0.282 176.341 176.600 0.039 0.000 0.979 1110 E CA 0.938 57.302 56.400 -0.061 0.000 0.807 1110 E CB 0.416 30.051 29.700 -0.108 0.000 0.761 1110 E HN 0.833 nan 8.360 nan 0.000 0.454 1111 Y N -2.389 117.911 120.300 -0.000 0.000 2.677 1111 Y HA 0.416 4.966 4.550 0.000 0.000 0.334 1111 Y C -0.804 175.077 175.900 -0.032 0.000 1.196 1111 Y CA -1.276 56.820 58.100 -0.007 0.000 1.059 1111 Y CB 0.757 39.207 38.460 -0.016 0.000 1.315 1111 Y HN -0.198 nan 8.280 nan 0.000 0.455 1112 T N -0.523 114.118 114.554 0.144 0.000 2.924 1112 T HA 0.725 5.075 4.350 0.000 0.000 0.291 1112 T C -1.321 173.329 174.700 -0.084 0.000 1.045 1112 T CA -0.986 61.061 62.100 -0.088 0.000 1.015 1112 T CB 2.478 71.288 68.868 -0.098 0.000 1.103 1112 T HN 0.929 nan 8.240 nan 0.000 0.496 1113 K N 0.838 121.029 120.400 -0.349 0.000 2.501 1113 K HA 0.407 4.727 4.320 0.000 0.000 0.252 1113 K C -2.031 174.419 176.600 -0.249 0.000 0.934 1113 K CA -0.888 55.300 56.287 -0.164 0.000 0.797 1113 K CB 2.308 34.800 32.500 -0.013 0.000 1.270 1113 K HN 0.759 nan 8.250 nan 0.000 0.431 1114 Y N 3.525 123.778 120.300 -0.079 0.000 2.313 1114 Y HA 0.329 4.879 4.550 0.000 0.000 0.332 1114 Y C -0.420 175.507 175.900 0.045 0.000 1.071 1114 Y CA -0.071 58.081 58.100 0.086 0.000 1.169 1114 Y CB 0.893 39.438 38.460 0.141 0.000 1.192 1114 Y HN 0.595 nan 8.280 nan 0.000 0.487 1115 N N 3.467 122.032 118.700 -0.226 0.000 2.477 1115 N HA 0.065 4.805 4.740 0.000 0.000 0.284 1115 N C 0.181 175.663 175.510 -0.046 0.000 1.182 1115 N CA -0.410 52.585 53.050 -0.092 0.000 0.949 1115 N CB 1.364 39.787 38.487 -0.106 0.000 1.204 1115 N HN 0.797 nan 8.380 nan 0.000 0.526 1116 D N -0.377 120.031 120.400 0.013 0.000 2.263 1116 D HA -0.141 4.499 4.640 0.000 0.000 0.208 1116 D C 0.181 176.508 176.300 0.046 0.000 0.971 1116 D CA 1.055 55.085 54.000 0.051 0.000 0.867 1116 D CB 0.146 40.966 40.800 0.033 0.000 0.929 1116 D HN 0.541 nan 8.370 nan 0.000 0.492 1117 D N -1.149 119.257 120.400 0.009 0.000 2.427 1117 D HA 0.014 4.654 4.640 0.000 0.000 0.224 1117 D C -0.140 176.200 176.300 0.067 0.000 1.157 1117 D CA -0.088 53.938 54.000 0.042 0.000 0.828 1117 D CB -0.165 40.648 40.800 0.020 0.000 0.974 1117 D HN 0.036 nan 8.370 nan 0.000 0.498 1118 D N 0.119 120.500 120.400 -0.033 0.000 3.059 1118 D HA -0.161 4.479 4.640 0.000 0.000 0.220 1118 D C 0.190 176.417 176.300 -0.122 0.000 1.169 1118 D CA 1.442 55.340 54.000 -0.171 0.000 0.902 1118 D CB -2.031 38.861 40.800 0.153 0.000 1.116 1118 D HN 0.577 nan 8.370 nan 0.000 0.417 1119 T N -2.516 111.997 114.554 -0.068 0.000 2.810 1119 T HA 0.609 4.959 4.350 0.000 0.000 0.277 1119 T C -0.105 174.607 174.700 0.020 0.000 0.973 1119 T CA -0.782 61.370 62.100 0.086 0.000 0.949 1119 T CB 1.869 70.860 68.868 0.205 0.000 1.075 1119 T HN 0.042 nan 8.240 nan 0.000 0.537 1120 F N 0.195 120.132 119.950 -0.021 0.000 2.539 1120 F HA 0.524 5.051 4.527 0.000 0.000 0.318 1120 F C -0.333 175.544 175.800 0.129 0.000 1.135 1120 F CA -0.516 57.477 58.000 -0.012 0.000 0.915 1120 F CB 2.103 41.107 39.000 0.008 0.000 1.176 1120 F HN 0.723 nan 8.300 nan 0.000 0.440 1121 T N 4.989 119.452 114.554 -0.151 0.000 2.902 1121 T HA 0.664 5.014 4.350 0.000 0.000 0.283 1121 T C -1.234 173.390 174.700 -0.126 0.000 1.009 1121 T CA -0.508 61.593 62.100 0.003 0.000 1.051 1121 T CB 1.755 70.647 68.868 0.041 0.000 0.999 1121 T HN 0.426 nan 8.240 nan 0.000 0.474 1122 V N 2.525 122.443 119.914 0.005 0.000 2.876 1122 V HA 0.709 4.829 4.120 0.000 0.000 0.312 1122 V C -1.091 174.856 176.094 -0.245 0.000 1.085 1122 V CA -0.908 61.334 62.300 -0.098 0.000 0.945 1122 V CB 2.309 34.176 31.823 0.074 0.000 1.017 1122 V HN 0.794 nan 8.190 nan 0.000 0.428 1123 K N 4.164 124.278 120.400 -0.477 0.000 2.450 1123 K HA 0.757 5.077 4.320 0.000 0.000 0.257 1123 K C -1.899 174.497 176.600 -0.340 0.000 0.953 1123 K CA -0.295 55.688 56.287 -0.506 0.000 0.844 1123 K CB 1.721 33.620 32.500 -1.001 0.000 1.103 1123 K HN 0.410 nan 8.250 nan 0.000 0.429 1124 V N 4.578 124.349 119.914 -0.237 0.000 2.577 1124 V HA 0.695 4.815 4.120 0.000 0.000 0.303 1124 V C 0.764 176.772 176.094 -0.143 0.000 1.042 1124 V CA 0.165 62.355 62.300 -0.183 0.000 0.872 1124 V CB 0.916 32.616 31.823 -0.205 0.000 0.998 1124 V HN 1.064 nan 8.190 nan 0.000 0.423 1125 G N 4.624 113.361 108.800 -0.105 0.000 2.561 1125 G HA2 -0.275 3.685 3.960 0.000 0.000 0.289 1125 G HA3 -0.275 3.685 3.960 0.000 0.000 0.289 1125 G C 0.445 175.307 174.900 -0.064 0.000 1.169 1125 G CA 0.645 45.700 45.100 -0.075 0.000 0.980 1125 G HN 0.999 nan 8.290 nan 0.000 0.550 1126 D N 0.556 120.925 120.400 -0.053 0.000 2.431 1126 D HA 0.216 4.856 4.640 0.000 0.000 0.213 1126 D C 0.352 176.635 176.300 -0.029 0.000 1.130 1126 D CA 0.227 54.209 54.000 -0.031 0.000 0.834 1126 D CB 0.340 41.130 40.800 -0.016 0.000 0.985 1126 D HN 0.323 nan 8.370 nan 0.000 0.504 1127 K N 0.948 121.314 120.400 -0.058 0.000 2.203 1127 K HA 0.386 4.706 4.320 0.000 0.000 0.251 1127 K C -0.489 176.070 176.600 -0.068 0.000 0.944 1127 K CA -0.517 55.741 56.287 -0.050 0.000 0.829 1127 K CB 2.509 34.966 32.500 -0.072 0.000 1.125 1127 K HN 0.083 nan 8.250 nan 0.000 0.430 1128 E N 3.259 123.447 120.200 -0.020 0.000 2.129 1128 E HA 0.383 4.733 4.350 0.000 0.000 0.268 1128 E C -1.019 175.609 176.600 0.046 0.000 0.900 1128 E CA -0.401 55.994 56.400 -0.008 0.000 0.755 1128 E CB 0.763 30.498 29.700 0.058 0.000 1.117 1128 E HN 0.376 nan 8.360 nan 0.000 0.410 1129 L N 3.830 125.092 121.223 0.066 0.000 2.283 1129 L HA 0.649 4.989 4.340 0.000 0.000 0.259 1129 L C -0.609 176.493 176.870 0.385 0.000 1.027 1129 L CA -1.195 53.756 54.840 0.186 0.000 0.828 1129 L CB 1.298 43.390 42.059 0.054 0.000 1.380 1129 L HN 0.515 nan 8.230 nan 0.000 0.425 1130 F N -1.545 118.558 119.950 0.254 0.000 2.620 1130 F HA 0.873 5.400 4.527 0.000 0.000 0.320 1130 F C -0.552 175.179 175.800 -0.115 0.000 1.069 1130 F CA -0.798 57.285 58.000 0.138 0.000 0.953 1130 F CB 1.910 40.937 39.000 0.046 0.000 1.322 1130 F HN 0.330 nan 8.300 nan 0.000 0.479 1131 T N 0.725 115.037 114.554 -0.404 0.000 2.909 1131 T HA 0.317 4.667 4.350 0.000 0.000 0.299 1131 T C -0.193 174.432 174.700 -0.124 0.000 1.073 1131 T CA -0.533 61.135 62.100 -0.720 0.000 0.999 1131 T CB 1.104 69.336 68.868 -1.059 0.000 1.098 1131 T HN 0.913 nan 8.240 nan 0.000 0.477 1132 N N 2.300 120.938 118.700 -0.104 0.000 2.236 1132 N HA 0.052 4.792 4.740 0.000 0.000 0.196 1132 N C -0.120 175.440 175.510 0.084 0.000 1.114 1132 N CA -0.317 52.792 53.050 0.100 0.000 0.859 1132 N CB 0.187 38.738 38.487 0.107 0.000 0.982 1132 N HN 0.291 nan 8.380 nan 0.000 0.493 1133 R N 0.934 121.433 120.500 -0.001 0.000 2.291 1133 R HA 0.056 4.396 4.340 0.000 0.000 0.333 1133 R C 0.241 176.652 176.300 0.185 0.000 1.082 1133 R CA -0.478 55.636 56.100 0.024 0.000 0.948 1133 R CB -0.336 29.938 30.300 -0.043 0.000 1.009 1133 R HN 0.235 nan 8.270 nan 0.000 0.460 1134 W N 1.818 123.088 121.300 -0.049 0.000 2.350 1134 W HA -0.112 4.548 4.660 0.000 0.000 0.289 1134 W C 1.305 177.785 176.519 -0.065 0.000 1.215 1134 W CA 0.387 57.704 57.345 -0.047 0.000 1.236 1134 W CB -0.584 28.868 29.460 -0.014 0.000 1.130 1134 W HN 0.495 nan 8.180 nan 0.000 0.541 1135 N N 0.100 118.900 118.700 0.166 0.000 2.272 1135 N HA -0.134 4.606 4.740 0.000 0.000 0.185 1135 N C 1.731 177.265 175.510 0.039 0.000 1.014 1135 N CA 1.118 54.216 53.050 0.079 0.000 0.870 1135 N CB -0.832 37.690 38.487 0.058 0.000 0.975 1135 N HN 0.209 nan 8.380 nan 0.000 0.433 1136 L N 0.684 121.930 121.223 0.039 0.000 2.478 1136 L HA -0.031 4.309 4.340 0.000 0.000 0.223 1136 L C 2.099 178.930 176.870 -0.064 0.000 1.140 1136 L CA 0.365 55.240 54.840 0.058 0.000 0.842 1136 L CB -0.109 42.008 42.059 0.097 0.000 0.953 1136 L HN 0.179 nan 8.230 nan 0.000 0.452 1137 Q N -0.237 119.400 119.800 -0.272 0.000 1.993 1137 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 1137 Q C 2.420 178.163 176.000 -0.429 0.000 0.984 1137 Q CA 2.079 57.432 55.803 -0.750 0.000 0.837 1137 Q CB -0.195 28.094 28.738 -0.749 0.000 0.902 1137 Q HN 0.561 nan 8.270 nan 0.000 0.423 1138 S N 0.795 116.370 115.700 -0.208 0.000 2.423 1138 S HA -0.055 4.415 4.470 0.000 0.000 0.231 1138 S C 2.017 176.582 174.600 -0.059 0.000 1.014 1138 S CA 0.621 58.757 58.200 -0.106 0.000 0.965 1138 S CB -0.442 62.711 63.200 -0.078 0.000 0.785 1138 S HN 0.224 nan 8.310 nan 0.000 0.495 1139 L N 0.670 121.860 121.223 -0.055 0.000 2.017 1139 L HA -0.031 4.309 4.340 0.000 0.000 0.208 1139 L C 2.624 179.529 176.870 0.058 0.000 1.073 1139 L CA 1.287 56.072 54.840 -0.091 0.000 0.745 1139 L CB -0.738 41.260 42.059 -0.103 0.000 0.894 1139 L HN 0.305 nan 8.230 nan 0.000 0.432 1140 L N -0.681 120.676 121.223 0.222 0.000 2.093 1140 L HA -0.211 4.129 4.340 0.000 0.000 0.208 1140 L C 2.537 179.570 176.870 0.271 0.000 1.085 1140 L CA 0.667 55.719 54.840 0.353 0.000 0.755 1140 L CB -0.349 41.978 42.059 0.447 0.000 0.904 1140 L HN 0.224 nan 8.230 nan 0.000 0.435 1141 L N -0.799 120.551 121.223 0.212 0.000 2.093 1141 L HA -0.151 4.189 4.340 0.000 0.000 0.208 1141 L C 2.579 179.518 176.870 0.115 0.000 1.085 1141 L CA 1.551 56.510 54.840 0.198 0.000 0.755 1141 L CB -0.295 41.868 42.059 0.173 0.000 0.904 1141 L HN 0.092 nan 8.230 nan 0.000 0.435 1142 S N -0.216 115.520 115.700 0.060 0.000 2.382 1142 S HA -0.153 4.317 4.470 0.000 0.000 0.228 1142 S C 2.109 176.736 174.600 0.045 0.000 1.027 1142 S CA 1.059 59.273 58.200 0.023 0.000 0.991 1142 S CB -0.596 62.582 63.200 -0.038 0.000 0.823 1142 S HN 0.642 nan 8.310 nan 0.000 0.469 1143 A N 1.222 124.095 122.820 0.090 0.000 1.933 1143 A HA -0.188 4.133 4.320 0.000 0.000 0.218 1143 A C 2.122 179.779 177.584 0.122 0.000 1.175 1143 A CA 1.650 53.777 52.037 0.149 0.000 0.628 1143 A CB -0.620 18.572 19.000 0.320 0.000 0.814 1143 A HN 0.559 nan 8.150 nan 0.000 0.444 1144 Q N -0.379 119.496 119.800 0.126 0.000 2.016 1144 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 1144 Q C 2.008 178.054 176.000 0.077 0.000 0.978 1144 Q CA 1.612 57.476 55.803 0.101 0.000 0.833 1144 Q CB -0.228 28.583 28.738 0.122 0.000 0.895 1144 Q HN 0.685 nan 8.270 nan 0.000 0.427 1145 I N 0.753 121.367 120.570 0.072 0.000 2.208 1145 I HA -0.250 3.920 4.170 0.000 0.000 0.245 1145 I C 2.167 178.309 176.117 0.041 0.000 1.097 1145 I CA 1.737 63.069 61.300 0.053 0.000 1.363 1145 I CB -0.285 37.743 38.000 0.045 0.000 1.051 1145 I HN 0.398 nan 8.210 nan 0.000 0.413 1146 T N -2.117 112.461 114.554 0.040 0.000 3.144 1146 T HA 0.307 4.658 4.350 0.000 0.000 0.249 1146 T C 1.351 176.073 174.700 0.036 0.000 1.089 1146 T CA 0.283 62.402 62.100 0.031 0.000 0.989 1146 T CB 0.277 69.159 68.868 0.023 0.000 0.992 1146 T HN 0.543 nan 8.240 nan 0.000 0.540 1147 G N 1.882 110.708 108.800 0.044 0.000 2.176 1147 G HA2 -0.261 3.700 3.960 0.000 0.000 0.252 1147 G HA3 -0.261 3.700 3.960 0.000 0.000 0.252 1147 G C 0.026 174.953 174.900 0.045 0.000 1.024 1147 G CA 0.263 45.387 45.100 0.040 0.000 0.755 1147 G HN 0.596 nan 8.290 nan 0.000 0.507 1148 M N 0.257 119.896 119.600 0.065 0.000 2.198 1148 M HA 0.331 4.811 4.480 0.000 0.000 0.315 1148 M C 0.761 177.098 176.300 0.063 0.000 1.134 1148 M CA 0.513 55.860 55.300 0.078 0.000 1.171 1148 M CB 0.443 33.124 32.600 0.136 0.000 1.413 1148 M HN 0.113 nan 8.290 nan 0.000 0.467 1149 T N 2.079 116.662 114.554 0.048 0.000 2.767 1149 T HA 0.512 4.862 4.350 0.000 0.000 0.288 1149 T C -0.398 174.299 174.700 -0.004 0.000 0.963 1149 T CA -0.805 61.302 62.100 0.012 0.000 1.019 1149 T CB 0.657 69.526 68.868 0.002 0.000 0.923 1149 T HN 0.531 nan 8.240 nan 0.000 0.468 1150 V N 1.152 121.031 119.914 -0.059 0.000 2.715 1150 V HA 0.841 4.961 4.120 0.000 0.000 0.310 1150 V C -0.232 175.755 176.094 -0.178 0.000 1.054 1150 V CA -0.714 61.492 62.300 -0.157 0.000 0.928 1150 V CB 2.008 33.694 31.823 -0.229 0.000 1.007 1150 V HN 0.760 nan 8.190 nan 0.000 0.437 1151 T N 5.306 119.733 114.554 -0.211 0.000 2.786 1151 T HA 0.646 4.996 4.350 0.000 0.000 0.283 1151 T C -0.278 174.276 174.700 -0.244 0.000 0.992 1151 T CA -0.056 61.931 62.100 -0.188 0.000 0.954 1151 T CB 0.841 69.630 68.868 -0.131 0.000 0.934 1151 T HN 0.638 nan 8.240 nan 0.000 0.440 1152 I N 3.532 123.938 120.570 -0.273 0.000 2.336 1152 I HA 0.369 4.539 4.170 0.000 0.000 0.292 1152 I C 0.243 176.239 176.117 -0.203 0.000 0.991 1152 I CA -0.734 60.367 61.300 -0.330 0.000 1.227 1152 I CB 1.282 38.933 38.000 -0.582 0.000 1.366 1152 I HN 0.311 nan 8.210 nan 0.000 0.466 1153 K N 4.300 124.625 120.400 -0.126 0.000 2.265 1153 K HA 0.632 4.952 4.320 0.000 0.000 0.267 1153 K C -0.559 176.021 176.600 -0.034 0.000 0.994 1153 K CA -0.434 55.811 56.287 -0.070 0.000 0.860 1153 K CB 1.950 34.423 32.500 -0.046 0.000 1.099 1153 K HN 0.536 nan 8.250 nan 0.000 0.448 1154 T N 1.159 115.690 114.554 -0.038 0.000 2.977 1154 T HA 0.160 4.510 4.350 0.000 0.000 0.345 1154 T C -0.306 174.380 174.700 -0.023 0.000 1.562 1154 T CA -0.689 61.400 62.100 -0.019 0.000 1.090 1154 T CB 1.012 69.872 68.868 -0.013 0.000 1.383 1154 T HN 0.655 nan 8.240 nan 0.000 0.484 1155 N N 1.430 120.125 118.700 -0.008 0.000 2.416 1155 N HA 0.204 4.944 4.740 0.000 0.000 0.177 1155 N C 0.930 176.453 175.510 0.022 0.000 1.036 1155 N CA 0.482 53.538 53.050 0.009 0.000 0.901 1155 N CB 0.228 38.727 38.487 0.019 0.000 0.976 1155 N HN 0.599 nan 8.380 nan 0.000 0.444 1156 A N 0.558 123.368 122.820 -0.016 0.000 3.168 1156 A HA 0.184 4.504 4.320 0.000 0.000 0.260 1156 A C -0.047 177.380 177.584 -0.262 0.000 1.598 1156 A CA -0.353 51.636 52.037 -0.080 0.000 1.285 1156 A CB -0.607 18.327 19.000 -0.110 0.000 1.149 1156 A HN 0.399 nan 8.150 nan 0.000 0.630 1157 c N 3.119 121.672 118.600 -0.079 0.000 2.756 1157 c HA 0.563 5.133 4.570 0.000 0.000 0.504 1157 c C 0.155 174.242 174.090 -0.006 0.000 1.028 1157 c CA -0.236 56.045 56.329 -0.081 0.000 1.167 1157 c CB -2.569 39.924 42.510 -0.029 0.000 1.444 1157 c HN 0.847 nan 8.230 nan 0.000 0.577 1158 H N 0.597 119.680 119.070 0.022 0.000 3.017 1158 H HA 0.455 5.011 4.556 0.000 0.000 0.346 1158 H C -0.758 174.595 175.328 0.042 0.000 1.286 1158 H CA -0.955 55.108 56.048 0.026 0.000 1.120 1158 H CB -0.061 29.720 29.762 0.031 0.000 1.860 1158 H HN 0.164 nan 8.280 nan 0.000 0.542 1159 N N 0.475 119.291 118.700 0.194 0.000 2.412 1159 N HA 0.259 4.999 4.740 0.000 0.000 0.258 1159 N C 1.148 176.792 175.510 0.224 0.000 1.236 1159 N CA 1.973 55.111 53.050 0.146 0.000 0.882 1159 N CB 0.932 39.489 38.487 0.116 0.000 1.066 1159 N HN 1.099 nan 8.380 nan 0.000 0.465 1160 G N 0.851 109.755 108.800 0.174 0.000 2.195 1160 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 1160 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 1160 G C 0.530 175.601 174.900 0.285 0.000 0.984 1160 G CA 0.014 45.246 45.100 0.221 0.000 0.633 1160 G HN 0.860 nan 8.290 nan 0.000 0.525 1161 G N 0.295 109.112 108.800 0.029 0.000 2.527 1161 G HA2 0.635 4.595 3.960 0.000 0.000 0.248 1161 G HA3 0.635 4.595 3.960 0.000 0.000 0.248 1161 G C 0.655 175.581 174.900 0.043 0.000 1.231 1161 G CA 0.586 45.600 45.100 -0.144 0.000 0.838 1161 G HN 1.211 nan 8.290 nan 0.000 0.570 1162 G N -0.797 107.934 108.800 -0.116 0.000 2.462 1162 G HA2 0.746 4.706 3.960 0.000 0.000 0.319 1162 G HA3 0.746 4.706 3.960 0.000 0.000 0.319 1162 G C -0.856 173.899 174.900 -0.242 0.000 1.171 1162 G CA -0.606 44.100 45.100 -0.656 0.000 0.920 1162 G HN 1.009 nan 8.290 nan 0.000 0.499 1163 F N -1.645 118.041 119.950 -0.441 0.000 2.711 1163 F HA 0.700 5.227 4.527 0.000 0.000 0.313 1163 F C 0.415 176.095 175.800 -0.199 0.000 1.141 1163 F CA -0.607 57.245 58.000 -0.247 0.000 0.941 1163 F CB 1.780 40.663 39.000 -0.195 0.000 1.349 1163 F HN 0.531 nan 8.300 nan 0.000 0.464 1164 S N -2.112 113.560 115.700 -0.047 0.000 2.617 1164 S HA 0.312 4.782 4.470 0.000 0.000 0.278 1164 S C -0.502 174.144 174.600 0.077 0.000 1.082 1164 S CA -0.290 57.843 58.200 -0.111 0.000 1.228 1164 S CB -0.248 62.889 63.200 -0.106 0.000 1.130 1164 S HN 0.665 nan 8.310 nan 0.000 0.621 1165 E N 1.686 121.971 120.200 0.142 0.000 2.134 1165 E HA 0.612 4.962 4.350 0.000 0.000 0.278 1165 E C -1.412 175.221 176.600 0.055 0.000 0.959 1165 E CA -0.593 55.854 56.400 0.079 0.000 0.783 1165 E CB 2.056 31.774 29.700 0.030 0.000 1.095 1165 E HN 0.195 nan 8.360 nan 0.000 0.399 1166 V N 4.666 124.560 119.914 -0.034 0.000 2.709 1166 V HA 0.423 4.543 4.120 0.000 0.000 0.308 1166 V C -0.276 175.608 176.094 -0.351 0.000 1.062 1166 V CA -0.768 61.377 62.300 -0.259 0.000 0.901 1166 V CB 1.763 33.330 31.823 -0.427 0.000 1.003 1166 V HN 0.595 nan 8.190 nan 0.000 0.425 1167 I N 3.964 124.322 120.570 -0.354 0.000 2.377 1167 I HA 0.500 4.670 4.170 0.000 0.000 0.293 1167 I C -1.122 174.806 176.117 -0.316 0.000 0.987 1167 I CA -0.250 60.917 61.300 -0.221 0.000 1.185 1167 I CB 1.497 39.435 38.000 -0.103 0.000 1.341 1167 I HN 0.447 nan 8.210 nan 0.000 0.455 1168 F N 5.494 125.447 119.950 0.006 0.000 2.402 1168 F HA 0.559 5.086 4.527 0.000 0.000 0.355 1168 F C 0.480 176.282 175.800 0.002 0.000 1.123 1168 F CA -0.514 57.489 58.000 0.006 0.000 1.021 1168 F CB 1.062 40.071 39.000 0.014 0.000 1.160 1168 F HN 0.346 nan 8.300 nan 0.000 0.451 1169 R N 0.000 120.585 120.500 0.142 0.000 2.786 1169 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1169 R CA 0.000 56.149 56.100 0.081 0.000 0.921 1169 R CB 0.000 30.322 30.300 0.036 0.000 0.687 1169 R HN 0.000 nan 8.270 nan 0.000 0.535