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 1hy5_1_A DATA FIRST_RESID 1100 DATA SEQUENCE TSFSDSIKQL AAETLPKYXQ QLNSLDAEXL QKNHDQFATG SGPLRGSITQ DATA SEQUENCE CQGLXQFCGG ELQAEASAIL NTPVCGIPFS QWGTIGGAAS AYVASGVDLT DATA SEQUENCE QAANEIKGLA QQXQKLLSL 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 1100 T HA 0.000 nan 4.350 nan 0.000 0.228 1100 T C 0.000 174.711 174.700 0.019 0.000 1.109 1100 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1100 T CB 0.000 68.870 68.868 0.003 0.000 0.612 1101 S N 0.965 116.679 115.700 0.023 0.000 2.566 1101 S HA 0.669 5.133 4.470 -0.010 0.000 0.298 1101 S C 0.698 175.338 174.600 0.066 0.000 1.083 1101 S CA -0.654 57.577 58.200 0.052 0.000 0.978 1101 S CB 1.126 64.353 63.200 0.045 0.000 1.073 1101 S HN 0.657 nan 8.310 nan 0.000 0.491 1102 F N 3.614 123.544 119.950 -0.034 0.000 2.075 1102 F HA 0.026 4.547 4.527 -0.010 0.000 0.297 1102 F C 2.510 178.277 175.800 -0.054 0.000 1.113 1102 F CA 2.296 60.258 58.000 -0.064 0.000 1.218 1102 F CB -0.872 38.073 39.000 -0.093 0.000 0.984 1102 F HN 0.644 nan 8.300 nan 0.000 0.472 1103 S N 0.253 115.992 115.700 0.064 0.000 2.381 1103 S HA -0.283 4.181 4.470 -0.010 0.000 0.230 1103 S C 1.617 176.166 174.600 -0.085 0.000 1.052 1103 S CA 2.024 60.226 58.200 0.003 0.000 1.068 1103 S CB -0.562 62.693 63.200 0.092 0.000 0.918 1103 S HN 0.516 nan 8.310 nan 0.000 0.448 1104 D N 0.125 120.490 120.400 -0.058 0.000 2.194 1104 D HA 0.072 4.706 4.640 -0.010 0.000 0.204 1104 D C 2.205 178.442 176.300 -0.104 0.000 0.964 1104 D CA 0.587 54.551 54.000 -0.060 0.000 0.846 1104 D CB -0.458 40.325 40.800 -0.029 0.000 0.962 1104 D HN 0.249 nan 8.370 nan 0.000 0.490 1105 S N 0.421 116.028 115.700 -0.154 0.000 2.368 1105 S HA -0.104 4.360 4.470 -0.010 0.000 0.225 1105 S C 1.933 176.401 174.600 -0.220 0.000 1.030 1105 S CA 0.439 58.534 58.200 -0.176 0.000 0.999 1105 S CB 0.027 63.111 63.200 -0.192 0.000 0.844 1105 S HN 0.194 nan 8.310 nan 0.000 0.459 1106 I N 1.874 122.241 120.570 -0.338 0.000 2.113 1106 I HA -0.162 4.002 4.170 -0.010 0.000 0.238 1106 I C 2.263 178.304 176.117 -0.126 0.000 1.070 1106 I CA 1.533 62.663 61.300 -0.285 0.000 1.332 1106 I CB -1.228 36.566 38.000 -0.344 0.000 1.044 1106 I HN 0.289 nan 8.210 nan 0.000 0.402 1107 K N 0.210 120.552 120.400 -0.098 0.000 2.034 1107 K HA -0.287 4.027 4.320 -0.010 0.000 0.214 1107 K C 2.119 178.692 176.600 -0.046 0.000 1.051 1107 K CA 1.939 58.198 56.287 -0.047 0.000 0.931 1107 K CB -0.333 32.146 32.500 -0.034 0.000 0.715 1107 K HN 0.340 nan 8.250 nan 0.000 0.446 1108 Q N 0.621 120.385 119.800 -0.060 0.000 2.135 1108 Q HA -0.177 4.157 4.340 -0.010 0.000 0.204 1108 Q C 2.078 178.050 176.000 -0.047 0.000 0.981 1108 Q CA 1.271 57.044 55.803 -0.049 0.000 0.856 1108 Q CB 0.007 28.713 28.738 -0.053 0.000 0.902 1108 Q HN 0.242 nan 8.270 nan 0.000 0.425 1109 L N -0.569 120.620 121.223 -0.057 0.000 2.270 1109 L HA 0.124 4.458 4.340 -0.010 0.000 0.210 1109 L C 1.962 178.817 176.870 -0.024 0.000 1.104 1109 L CA 1.437 56.251 54.840 -0.044 0.000 0.804 1109 L CB -0.285 41.744 42.059 -0.051 0.000 0.937 1109 L HN 0.144 nan 8.230 nan 0.000 0.450 1110 A N -0.136 122.676 122.820 -0.014 0.000 1.930 1110 A HA -0.025 4.289 4.320 -0.010 0.000 0.217 1110 A C 2.428 180.009 177.584 -0.006 0.000 1.175 1110 A CA 1.395 53.440 52.037 0.013 0.000 0.627 1110 A CB -0.969 18.046 19.000 0.025 0.000 0.815 1110 A HN 0.532 nan 8.150 nan 0.000 0.443 1111 A N 0.226 123.034 122.820 -0.020 0.000 1.969 1111 A HA -0.128 4.186 4.320 -0.010 0.000 0.218 1111 A C 1.802 179.359 177.584 -0.046 0.000 1.169 1111 A CA 1.432 53.452 52.037 -0.028 0.000 0.635 1111 A CB -0.409 18.576 19.000 -0.026 0.000 0.810 1111 A HN 0.657 nan 8.150 nan 0.000 0.445 1112 E N -0.521 119.647 120.200 -0.053 0.000 2.435 1112 E HA -0.048 4.296 4.350 -0.010 0.000 0.195 1112 E C 1.531 178.060 176.600 -0.119 0.000 1.029 1112 E CA 1.215 57.572 56.400 -0.072 0.000 0.865 1112 E CB -0.089 29.575 29.700 -0.060 0.000 0.833 1112 E HN 0.802 nan 8.360 nan 0.000 0.510 1113 T N -1.114 113.360 114.554 -0.134 0.000 3.018 1113 T HA 0.157 4.500 4.350 -0.010 0.000 0.246 1113 T C 2.049 176.510 174.700 -0.399 0.000 1.026 1113 T CA -0.326 61.599 62.100 -0.292 0.000 1.081 1113 T CB -0.194 68.567 68.868 -0.178 0.000 0.970 1113 T HN -0.022 nan 8.240 nan 0.000 0.475 1114 L N 1.354 122.506 121.223 -0.119 0.000 2.046 1114 L HA 0.013 4.347 4.340 -0.010 0.000 0.208 1114 L C -0.498 176.331 176.870 -0.069 0.000 1.077 1114 L CA 1.450 56.285 54.840 -0.008 0.000 0.747 1114 L CB -1.393 40.699 42.059 0.055 0.000 0.896 1114 L HN 0.206 nan 8.230 nan 0.000 0.432 1115 P HA -0.226 nan 4.420 nan 0.000 0.216 1115 P C 1.289 178.530 177.300 -0.098 0.000 1.150 1115 P CA 1.391 64.446 63.100 -0.074 0.000 0.843 1115 P CB 0.029 31.686 31.700 -0.072 0.000 0.787 1116 K N -1.099 119.183 120.400 -0.197 0.000 2.031 1116 K HA -0.118 4.196 4.320 -0.010 0.000 0.205 1116 K C 0.819 177.343 176.600 -0.126 0.000 1.049 1116 K CA 0.953 57.119 56.287 -0.202 0.000 0.939 1116 K CB -1.264 31.053 32.500 -0.305 0.000 0.717 1116 K HN -0.032 nan 8.250 nan 0.000 0.438 1120 Q N 1.069 120.871 119.800 0.003 0.000 2.016 1120 Q HA 0.089 4.423 4.340 -0.010 0.000 0.200 1120 Q C 1.946 177.912 176.000 -0.057 0.000 0.978 1120 Q CA 1.903 57.700 55.803 -0.010 0.000 0.833 1120 Q CB 0.001 28.734 28.738 -0.008 0.000 0.895 1120 Q HN 0.423 nan 8.270 nan 0.000 0.427 1121 L N 0.936 122.110 121.223 -0.081 0.000 2.079 1121 L HA -0.215 4.119 4.340 -0.010 0.000 0.210 1121 L C 2.116 178.957 176.870 -0.048 0.000 1.081 1121 L CA 0.751 55.529 54.840 -0.104 0.000 0.752 1121 L CB -0.586 41.428 42.059 -0.075 0.000 0.896 1121 L HN 0.348 nan 8.230 nan 0.000 0.433 1122 N N 0.071 118.752 118.700 -0.031 0.000 2.588 1122 N HA -0.135 4.599 4.740 -0.010 0.000 0.190 1122 N C 1.740 177.249 175.510 -0.002 0.000 1.094 1122 N CA 1.397 54.435 53.050 -0.020 0.000 0.921 1122 N CB 0.141 38.617 38.487 -0.018 0.000 0.959 1122 N HN 0.411 nan 8.380 nan 0.000 0.448 1123 S N -0.716 114.991 115.700 0.013 0.000 2.548 1123 S HA 0.137 4.601 4.470 -0.010 0.000 0.215 1123 S C 0.982 175.616 174.600 0.056 0.000 0.976 1123 S CA -0.352 57.870 58.200 0.037 0.000 0.908 1123 S CB 0.088 63.322 63.200 0.057 0.000 0.781 1123 S HN 0.145 nan 8.310 nan 0.000 0.519 1124 L N 3.245 124.499 121.223 0.051 0.000 2.543 1124 L HA 0.124 4.458 4.340 -0.010 0.000 0.285 1124 L C -0.081 176.830 176.870 0.068 0.000 1.236 1124 L CA 0.488 55.380 54.840 0.086 0.000 0.871 1124 L CB 0.204 42.293 42.059 0.051 0.000 1.121 1124 L HN 0.539 nan 8.230 nan 0.000 0.501 1125 D N 1.933 122.386 120.400 0.088 0.000 2.610 1125 D HA 0.344 4.977 4.640 -0.010 0.000 0.271 1125 D C 0.378 176.721 176.300 0.071 0.000 1.174 1125 D CA -0.107 53.929 54.000 0.060 0.000 0.949 1125 D CB 1.182 42.011 40.800 0.047 0.000 1.430 1125 D HN 0.378 nan 8.370 nan 0.000 0.467 1126 A N 0.136 122.989 122.820 0.054 0.000 1.915 1126 A HA -0.204 4.110 4.320 -0.010 0.000 0.220 1126 A C 1.106 178.728 177.584 0.063 0.000 1.198 1126 A CA 2.289 54.361 52.037 0.058 0.000 0.647 1126 A CB -1.261 17.764 19.000 0.042 0.000 0.825 1126 A HN 0.763 nan 8.150 nan 0.000 0.456 1130 Q N 0.873 120.737 119.800 0.106 0.000 2.170 1130 Q HA -0.173 4.160 4.340 -0.010 0.000 0.203 1130 Q C 1.633 177.664 176.000 0.051 0.000 0.976 1130 Q CA 1.812 57.660 55.803 0.074 0.000 0.858 1130 Q CB 0.327 29.090 28.738 0.043 0.000 0.907 1130 Q HN 0.408 nan 8.270 nan 0.000 0.433 1131 K N -0.151 120.261 120.400 0.019 0.000 1.995 1131 K HA -0.022 4.292 4.320 -0.010 0.000 0.207 1131 K C 1.071 177.611 176.600 -0.099 0.000 1.041 1131 K CA 1.391 57.658 56.287 -0.034 0.000 0.942 1131 K CB -0.034 32.437 32.500 -0.048 0.000 0.731 1131 K HN 0.224 nan 8.250 nan 0.000 0.439 1132 N N 0.579 119.136 118.700 -0.239 0.000 2.276 1132 N HA -0.007 4.726 4.740 -0.010 0.000 0.212 1132 N C 1.182 176.409 175.510 -0.471 0.000 1.127 1132 N CA -0.157 52.545 53.050 -0.580 0.000 0.834 1132 N CB 0.170 37.876 38.487 -1.302 0.000 1.014 1132 N HN 0.259 nan 8.380 nan 0.000 0.491 1133 H N 1.395 120.381 119.070 -0.140 0.000 2.290 1133 H HA -0.146 4.404 4.556 -0.010 0.000 0.298 1133 H C 0.710 176.076 175.328 0.063 0.000 1.087 1133 H CA 1.775 57.867 56.048 0.073 0.000 1.291 1133 H CB 0.465 30.303 29.762 0.127 0.000 1.369 1133 H HN 0.228 nan 8.280 nan 0.000 0.492 1134 D N 0.073 120.406 120.400 -0.112 0.000 2.097 1134 D HA -0.143 4.490 4.640 -0.010 0.000 0.195 1134 D C 2.432 178.660 176.300 -0.119 0.000 0.989 1134 D CA 1.116 55.032 54.000 -0.140 0.000 0.827 1134 D CB -0.205 40.563 40.800 -0.054 0.000 0.966 1134 D HN 0.361 nan 8.370 nan 0.000 0.456 1135 Q N -0.419 119.315 119.800 -0.109 0.000 2.045 1135 Q HA -0.136 4.198 4.340 -0.010 0.000 0.206 1135 Q C 2.035 178.084 176.000 0.082 0.000 0.991 1135 Q CA 1.074 56.839 55.803 -0.063 0.000 0.851 1135 Q CB -0.561 28.079 28.738 -0.163 0.000 0.911 1135 Q HN 0.298 nan 8.270 nan 0.000 0.418 1136 F N -0.306 119.607 119.950 -0.060 0.000 2.171 1136 F HA 0.028 4.549 4.527 -0.010 0.000 0.300 1136 F C 1.704 177.423 175.800 -0.134 0.000 1.090 1136 F CA 0.747 58.712 58.000 -0.058 0.000 1.293 1136 F CB -0.925 38.087 39.000 0.019 0.000 1.013 1136 F HN 0.068 nan 8.300 nan 0.000 0.486 1137 A N -0.792 121.989 122.820 -0.065 0.000 2.476 1137 A HA 0.357 4.671 4.320 -0.010 0.000 0.263 1137 A C 0.316 177.840 177.584 -0.100 0.000 1.342 1137 A CA 0.244 52.188 52.037 -0.154 0.000 0.926 1137 A CB -0.648 18.131 19.000 -0.368 0.000 1.019 1137 A HN 0.111 nan 8.150 nan 0.000 0.515 1138 T N -1.100 113.427 114.554 -0.046 0.000 2.921 1138 T HA 0.546 4.890 4.350 -0.010 0.000 0.297 1138 T C 1.076 175.772 174.700 -0.006 0.000 1.013 1138 T CA 0.332 62.414 62.100 -0.029 0.000 0.990 1138 T CB 1.532 70.387 68.868 -0.021 0.000 1.023 1138 T HN 1.211 nan 8.240 nan 0.000 0.447 1139 G N 3.227 112.022 108.800 -0.007 0.000 2.704 1139 G HA2 -0.310 3.644 3.960 -0.010 0.000 0.344 1139 G HA3 -0.310 3.644 3.960 -0.010 0.000 0.344 1139 G C 0.877 175.785 174.900 0.013 0.000 1.200 1139 G CA 0.883 45.988 45.100 0.009 0.000 0.962 1139 G HN 0.782 nan 8.290 nan 0.000 0.552 1140 S N 1.842 117.568 115.700 0.044 0.000 2.624 1140 S HA 0.539 5.003 4.470 -0.010 0.000 0.246 1140 S C 0.905 175.543 174.600 0.063 0.000 1.072 1140 S CA 0.698 58.936 58.200 0.064 0.000 1.045 1140 S CB -0.119 63.163 63.200 0.136 0.000 0.851 1140 S HN 1.176 nan 8.310 nan 0.000 0.480 1141 G N 2.593 111.410 108.800 0.028 0.000 2.614 1141 G HA2 0.216 4.170 3.960 -0.010 0.000 0.239 1141 G HA3 0.216 4.170 3.960 -0.010 0.000 0.239 1141 G C -1.364 173.435 174.900 -0.169 0.000 1.240 1141 G CA -0.901 44.236 45.100 0.062 0.000 0.842 1141 G HN 0.165 nan 8.290 nan 0.000 0.584 1142 P HA -0.090 nan 4.420 nan 0.000 0.220 1142 P C 1.889 178.950 177.300 -0.398 0.000 1.148 1142 P CA 0.771 63.662 63.100 -0.348 0.000 0.803 1142 P CB 0.268 31.800 31.700 -0.281 0.000 0.782 1143 L N -0.823 120.240 121.223 -0.266 0.000 2.049 1143 L HA -0.031 4.302 4.340 -0.010 0.000 0.203 1143 L C 3.030 179.770 176.870 -0.216 0.000 1.074 1143 L CA 1.240 55.989 54.840 -0.151 0.000 0.749 1143 L CB -0.591 41.467 42.059 -0.001 0.000 0.907 1143 L HN -0.119 nan 8.230 nan 0.000 0.439 1144 R N 0.291 120.673 120.500 -0.197 0.000 2.073 1144 R HA -0.124 4.210 4.340 -0.010 0.000 0.234 1144 R C 2.165 178.316 176.300 -0.250 0.000 1.134 1144 R CA 1.685 57.677 56.100 -0.181 0.000 0.952 1144 R CB -0.751 29.478 30.300 -0.118 0.000 0.850 1144 R HN 0.325 nan 8.270 nan 0.000 0.433 1145 G N -0.551 107.979 108.800 -0.450 0.000 2.421 1145 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.216 1145 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.216 1145 G C 1.518 176.063 174.900 -0.593 0.000 1.171 1145 G CA 1.018 45.722 45.100 -0.659 0.000 0.775 1145 G HN 0.535 nan 8.290 nan 0.000 0.543 1146 S N 0.527 115.806 115.700 -0.701 0.000 2.383 1146 S HA 0.007 4.471 4.470 -0.010 0.000 0.227 1146 S C 2.344 176.955 174.600 0.018 0.000 1.026 1146 S CA 1.035 59.157 58.200 -0.131 0.000 0.981 1146 S CB -0.339 62.879 63.200 0.030 0.000 0.818 1146 S HN 0.309 nan 8.310 nan 0.000 0.472 1147 I N 1.732 122.267 120.570 -0.058 0.000 2.252 1147 I HA -0.146 4.018 4.170 -0.010 0.000 0.245 1147 I C 2.871 178.985 176.117 -0.006 0.000 1.102 1147 I CA 1.443 62.722 61.300 -0.035 0.000 1.385 1147 I CB -0.799 37.076 38.000 -0.208 0.000 1.064 1147 I HN 0.299 nan 8.210 nan 0.000 0.414 1148 T N 0.065 114.597 114.554 -0.036 0.000 2.720 1148 T HA -0.205 4.139 4.350 -0.010 0.000 0.268 1148 T C 1.938 176.672 174.700 0.056 0.000 1.037 1148 T CA 1.277 63.382 62.100 0.008 0.000 1.144 1148 T CB -0.097 68.767 68.868 -0.007 0.000 0.864 1148 T HN 0.295 nan 8.240 nan 0.000 0.444 1149 Q N 0.149 119.994 119.800 0.076 0.000 2.079 1149 Q HA -0.047 4.287 4.340 -0.010 0.000 0.200 1149 Q C 2.757 178.817 176.000 0.100 0.000 0.974 1149 Q CA 1.095 56.964 55.803 0.111 0.000 0.840 1149 Q CB -0.933 27.905 28.738 0.167 0.000 0.898 1149 Q HN 0.563 nan 8.270 nan 0.000 0.430 1150 C N 0.880 120.242 119.300 0.104 0.000 2.435 1150 C HA -0.106 4.347 4.460 -0.010 0.000 0.279 1150 C C 2.698 177.736 174.990 0.081 0.000 1.321 1150 C CA 0.441 59.518 59.018 0.099 0.000 1.752 1150 C CB -0.811 27.008 27.740 0.132 0.000 1.959 1150 C HN 0.543 nan 8.230 nan 0.000 0.500 1151 Q N 0.556 120.399 119.800 0.072 0.000 2.096 1151 Q HA -0.103 4.231 4.340 -0.010 0.000 0.204 1151 Q C 2.496 178.535 176.000 0.066 0.000 0.982 1151 Q CA 1.798 57.632 55.803 0.052 0.000 0.850 1151 Q CB -0.453 28.310 28.738 0.042 0.000 0.901 1151 Q HN 0.803 nan 8.270 nan 0.000 0.422 1152 G N 1.149 110.025 108.800 0.127 0.000 2.459 1152 G HA2 -0.173 3.780 3.960 -0.010 0.000 0.217 1152 G HA3 -0.173 3.780 3.960 -0.010 0.000 0.217 1152 G C 0.830 175.866 174.900 0.226 0.000 1.183 1152 G CA 0.445 45.692 45.100 0.245 0.000 0.776 1152 G HN 0.115 nan 8.290 nan 0.000 0.552 1156 F N 0.041 120.052 119.950 0.101 0.000 2.724 1156 F HA 0.266 4.787 4.527 -0.010 0.000 0.306 1156 F C 1.070 176.936 175.800 0.110 0.000 1.100 1156 F CA -0.041 58.050 58.000 0.152 0.000 1.255 1156 F CB 0.729 39.880 39.000 0.253 0.000 1.072 1156 F HN -0.006 nan 8.300 nan 0.000 0.589 1157 C N -0.382 119.030 119.300 0.187 0.000 2.380 1157 C HA 0.891 5.345 4.460 -0.010 0.000 0.393 1157 C C 1.110 176.146 174.990 0.076 0.000 1.284 1157 C CA -0.657 58.436 59.018 0.124 0.000 2.033 1157 C CB 0.738 28.532 27.740 0.089 0.000 2.165 1157 C HN 0.470 nan 8.230 nan 0.000 0.540 1158 G N -1.374 107.462 108.800 0.059 0.000 3.140 1158 G HA2 0.675 4.629 3.960 -0.010 0.000 0.271 1158 G HA3 0.675 4.629 3.960 -0.010 0.000 0.271 1158 G C 0.085 175.002 174.900 0.029 0.000 1.370 1158 G CA 0.339 45.463 45.100 0.040 0.000 1.014 1158 G HN 1.704 nan 8.290 nan 0.000 0.541 1159 G N -0.370 108.443 108.800 0.022 0.000 2.575 1159 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.267 1159 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.267 1159 G C 0.881 175.789 174.900 0.014 0.000 1.264 1159 G CA 0.794 45.904 45.100 0.017 0.000 0.935 1159 G HN 0.799 nan 8.290 nan 0.000 0.568 1160 E N -0.261 119.946 120.200 0.011 0.000 2.208 1160 E HA 0.009 4.353 4.350 -0.010 0.000 0.193 1160 E C 2.584 179.190 176.600 0.010 0.000 0.988 1160 E CA 0.997 57.402 56.400 0.008 0.000 0.828 1160 E CB -0.016 29.688 29.700 0.005 0.000 0.763 1160 E HN 0.389 nan 8.360 nan 0.000 0.478 1161 L N 1.528 122.760 121.223 0.014 0.000 2.083 1161 L HA -0.229 4.105 4.340 -0.010 0.000 0.209 1161 L C 2.432 179.314 176.870 0.021 0.000 1.083 1161 L CA 1.884 56.734 54.840 0.017 0.000 0.752 1161 L CB -0.390 41.681 42.059 0.021 0.000 0.899 1161 L HN 0.075 nan 8.230 nan 0.000 0.433 1162 Q N -0.807 119.007 119.800 0.022 0.000 2.079 1162 Q HA -0.167 4.166 4.340 -0.010 0.000 0.200 1162 Q C 2.096 178.104 176.000 0.013 0.000 0.974 1162 Q CA 1.545 57.360 55.803 0.019 0.000 0.840 1162 Q CB -0.184 28.564 28.738 0.017 0.000 0.898 1162 Q HN 0.622 nan 8.270 nan 0.000 0.430 1163 A N 0.474 123.301 122.820 0.011 0.000 1.933 1163 A HA -0.202 4.112 4.320 -0.010 0.000 0.218 1163 A C 1.853 179.441 177.584 0.008 0.000 1.175 1163 A CA 1.705 53.747 52.037 0.008 0.000 0.628 1163 A CB -0.468 18.535 19.000 0.005 0.000 0.814 1163 A HN 0.482 nan 8.150 nan 0.000 0.444 1164 E N -0.005 120.199 120.200 0.008 0.000 2.076 1164 E HA 0.094 4.438 4.350 -0.010 0.000 0.190 1164 E C 2.039 178.646 176.600 0.011 0.000 0.979 1164 E CA 1.216 57.619 56.400 0.004 0.000 0.807 1164 E CB -0.443 29.258 29.700 0.001 0.000 0.761 1164 E HN 0.423 nan 8.360 nan 0.000 0.454 1165 A N 0.101 122.934 122.820 0.021 0.000 1.892 1165 A HA -0.252 4.062 4.320 -0.010 0.000 0.218 1165 A C 2.459 180.069 177.584 0.044 0.000 1.188 1165 A CA 2.149 54.209 52.037 0.037 0.000 0.631 1165 A CB -1.173 17.851 19.000 0.041 0.000 0.822 1165 A HN 0.322 nan 8.150 nan 0.000 0.447 1166 S N -0.767 114.952 115.700 0.031 0.000 2.353 1166 S HA -0.085 4.379 4.470 -0.010 0.000 0.222 1166 S C 2.272 176.892 174.600 0.034 0.000 1.035 1166 S CA 1.683 59.901 58.200 0.030 0.000 1.025 1166 S CB -0.553 62.657 63.200 0.016 0.000 0.902 1166 S HN 0.886 nan 8.310 nan 0.000 0.440 1167 A N 1.193 124.025 122.820 0.020 0.000 1.917 1167 A HA -0.094 4.219 4.320 -0.010 0.000 0.219 1167 A C 2.102 179.694 177.584 0.013 0.000 1.182 1167 A CA 1.670 53.715 52.037 0.012 0.000 0.633 1167 A CB -0.786 18.213 19.000 -0.002 0.000 0.819 1167 A HN 0.618 nan 8.150 nan 0.000 0.448 1168 I N -0.594 119.983 120.570 0.012 0.000 2.163 1168 I HA -0.241 3.923 4.170 -0.010 0.000 0.240 1168 I C 2.387 178.567 176.117 0.104 0.000 1.081 1168 I CA 1.193 62.489 61.300 -0.008 0.000 1.353 1168 I CB -0.393 37.589 38.000 -0.029 0.000 1.054 1168 I HN 0.286 nan 8.210 nan 0.000 0.407 1169 L N 0.651 121.980 121.223 0.177 0.000 2.129 1169 L HA -0.244 4.089 4.340 -0.010 0.000 0.212 1169 L C 1.901 178.889 176.870 0.196 0.000 1.087 1169 L CA 1.270 56.261 54.840 0.252 0.000 0.757 1169 L CB -0.614 41.531 42.059 0.144 0.000 0.896 1169 L HN 0.388 nan 8.230 nan 0.000 0.434 1170 N N -1.209 117.563 118.700 0.120 0.000 2.373 1170 N HA -0.006 4.728 4.740 -0.010 0.000 0.181 1170 N C 0.349 175.911 175.510 0.087 0.000 1.082 1170 N CA 0.261 53.364 53.050 0.090 0.000 0.885 1170 N CB 0.069 38.587 38.487 0.052 0.000 0.977 1170 N HN 0.186 nan 8.380 nan 0.000 0.462 1171 T N 4.341 118.943 114.554 0.081 0.000 2.831 1171 T HA 0.068 4.412 4.350 -0.010 0.000 0.291 1171 T C -2.327 172.430 174.700 0.094 0.000 0.981 1171 T CA -0.665 61.465 62.100 0.050 0.000 1.174 1171 T CB 1.075 69.935 68.868 -0.014 0.000 0.929 1171 T HN 0.167 nan 8.240 nan 0.000 0.532 1172 P HA 0.247 nan 4.420 nan 0.000 0.275 1172 P C -0.886 176.451 177.300 0.063 0.000 1.228 1172 P CA -0.421 62.734 63.100 0.091 0.000 0.786 1172 P CB 0.797 32.528 31.700 0.053 0.000 0.927 1173 V N 3.871 123.848 119.914 0.106 0.000 2.284 1173 V HA 0.082 4.196 4.120 -0.010 0.000 0.274 1173 V C 0.505 176.621 176.094 0.037 0.000 1.023 1173 V CA -0.298 62.006 62.300 0.006 0.000 0.808 1173 V CB 0.073 31.781 31.823 -0.192 0.000 1.035 1173 V HN 0.809 nan 8.190 nan 0.000 0.445 1174 C N 4.186 123.464 119.300 -0.036 0.000 4.268 1174 C HA -0.164 4.290 4.460 -0.010 0.000 0.299 1174 C C 1.812 176.749 174.990 -0.090 0.000 1.429 1174 C CA 1.088 60.056 59.018 -0.084 0.000 2.018 1174 C CB -2.113 25.473 27.740 -0.256 0.000 1.277 1174 C HN 1.685 nan 8.230 nan 0.000 0.767 1175 G N -1.155 107.637 108.800 -0.012 0.000 2.258 1175 G HA2 -0.254 3.700 3.960 -0.010 0.000 0.233 1175 G HA3 -0.254 3.700 3.960 -0.010 0.000 0.233 1175 G C -0.099 174.810 174.900 0.015 0.000 1.006 1175 G CA 0.182 45.281 45.100 -0.002 0.000 0.620 1175 G HN 0.773 nan 8.290 nan 0.000 0.511 1176 I N 3.002 123.601 120.570 0.048 0.000 2.321 1176 I HA 0.368 4.532 4.170 -0.010 0.000 0.291 1176 I C -2.165 174.079 176.117 0.212 0.000 0.998 1176 I CA -2.454 58.889 61.300 0.073 0.000 1.227 1176 I CB 1.821 39.799 38.000 -0.036 0.000 1.368 1176 I HN -0.154 nan 8.210 nan 0.000 0.466 1177 P HA -0.082 nan 4.420 nan 0.000 0.266 1177 P C 0.528 178.027 177.300 0.331 0.000 1.195 1177 P CA 0.016 63.231 63.100 0.191 0.000 0.768 1177 P CB 0.403 32.167 31.700 0.108 0.000 0.838 1178 F N 3.751 123.819 119.950 0.197 0.000 2.154 1178 F HA -0.266 4.258 4.527 -0.004 0.000 0.301 1178 F C 2.157 178.098 175.800 0.236 0.000 1.087 1178 F CA 2.408 60.542 58.000 0.225 0.000 1.274 1178 F CB -0.879 38.153 39.000 0.053 0.000 1.009 1178 F HN 0.329 nan 8.300 nan 0.000 0.485 1179 S N -0.480 115.230 115.700 0.017 0.000 2.420 1179 S HA -0.290 4.174 4.470 -0.010 0.000 0.237 1179 S C 1.754 176.295 174.600 -0.098 0.000 1.023 1179 S CA 1.507 59.647 58.200 -0.100 0.000 0.991 1179 S CB -0.817 62.386 63.200 0.005 0.000 0.792 1179 S HN 0.715 nan 8.310 nan 0.000 0.488 1180 Q N -1.000 118.782 119.800 -0.030 0.000 2.451 1180 Q HA 0.131 4.465 4.340 -0.010 0.000 0.206 1180 Q C 0.860 176.777 176.000 -0.137 0.000 0.947 1180 Q CA 0.377 56.122 55.803 -0.097 0.000 0.937 1180 Q CB -0.133 28.527 28.738 -0.129 0.000 1.025 1180 Q HN 0.775 nan 8.270 nan 0.000 0.511 1181 W N -0.347 120.853 121.300 -0.166 0.000 2.937 1181 W HA 0.088 4.745 4.660 -0.005 0.000 0.245 1181 W C 1.645 178.143 176.519 -0.035 0.000 1.306 1181 W CA 0.564 57.880 57.345 -0.049 0.000 1.470 1181 W CB 0.359 29.767 29.460 -0.086 0.000 1.132 1181 W HN 0.076 nan 8.180 nan 0.000 0.675 1182 G N -0.682 108.104 108.800 -0.023 0.000 3.284 1182 G HA2 0.144 4.098 3.960 -0.010 0.000 0.236 1182 G HA3 0.144 4.098 3.960 -0.010 0.000 0.236 1182 G C 0.016 174.870 174.900 -0.077 0.000 1.158 1182 G CA 0.027 45.080 45.100 -0.078 0.000 0.774 1182 G HN -0.079 nan 8.290 nan 0.000 0.545 1183 T N 0.593 115.115 114.554 -0.054 0.000 2.887 1183 T HA 0.578 4.922 4.350 -0.010 0.000 0.288 1183 T C -0.492 174.187 174.700 -0.035 0.000 1.021 1183 T CA -0.272 61.792 62.100 -0.059 0.000 1.000 1183 T CB 1.995 70.825 68.868 -0.063 0.000 1.034 1183 T HN -0.011 nan 8.240 nan 0.000 0.467 1184 I N 1.305 121.849 120.570 -0.042 0.000 2.525 1184 I HA 0.542 4.706 4.170 -0.010 0.000 0.301 1184 I C 1.195 177.302 176.117 -0.017 0.000 0.992 1184 I CA -0.350 60.941 61.300 -0.015 0.000 1.162 1184 I CB 1.606 39.587 38.000 -0.033 0.000 1.332 1184 I HN 0.923 nan 8.210 nan 0.000 0.458 1185 G N 3.388 112.184 108.800 -0.007 0.000 2.136 1185 G HA2 -0.141 3.813 3.960 -0.010 0.000 0.242 1185 G HA3 -0.141 3.813 3.960 -0.010 0.000 0.242 1185 G C 0.182 175.061 174.900 -0.034 0.000 0.989 1185 G CA 0.011 45.100 45.100 -0.018 0.000 0.682 1185 G HN 1.076 nan 8.290 nan 0.000 0.522 1186 G N -1.672 107.096 108.800 -0.053 0.000 3.217 1186 G HA2 0.789 4.743 3.960 -0.010 0.000 0.213 1186 G HA3 0.789 4.743 3.960 -0.010 0.000 0.213 1186 G C 1.318 176.155 174.900 -0.104 0.000 1.294 1186 G CA 1.060 46.116 45.100 -0.075 0.000 0.987 1186 G HN 1.225 nan 8.290 nan 0.000 0.584 1187 A N -0.567 122.177 122.820 -0.127 0.000 1.917 1187 A HA 0.067 4.381 4.320 -0.010 0.000 0.219 1187 A C 2.692 180.129 177.584 -0.245 0.000 1.182 1187 A CA 3.124 55.075 52.037 -0.145 0.000 0.633 1187 A CB -1.046 17.868 19.000 -0.144 0.000 0.819 1187 A HN 1.395 nan 8.150 nan 0.000 0.448 1188 A N -1.037 121.520 122.820 -0.438 0.000 1.873 1188 A HA -0.038 4.276 4.320 -0.010 0.000 0.215 1188 A C 2.466 179.754 177.584 -0.494 0.000 1.186 1188 A CA 2.012 53.549 52.037 -0.833 0.000 0.616 1188 A CB -0.903 17.322 19.000 -1.292 0.000 0.823 1188 A HN 0.454 nan 8.150 nan 0.000 0.442 1189 S N -0.199 115.354 115.700 -0.246 0.000 2.359 1189 S HA -0.078 4.386 4.470 -0.010 0.000 0.224 1189 S C 2.351 176.905 174.600 -0.077 0.000 1.035 1189 S CA 1.292 59.434 58.200 -0.098 0.000 1.018 1189 S CB -0.541 62.656 63.200 -0.004 0.000 0.876 1189 S HN 0.804 nan 8.310 nan 0.000 0.448 1190 A N 0.748 123.528 122.820 -0.066 0.000 1.859 1190 A HA -0.200 4.114 4.320 -0.010 0.000 0.217 1190 A C 1.939 179.513 177.584 -0.016 0.000 1.198 1190 A CA 2.040 54.056 52.037 -0.034 0.000 0.629 1190 A CB -1.277 17.709 19.000 -0.022 0.000 0.830 1190 A HN 0.591 nan 8.150 nan 0.000 0.446 1191 Y N 0.791 121.013 120.300 -0.130 0.000 2.081 1191 Y HA -0.254 4.290 4.550 -0.010 0.000 0.280 1191 Y C 2.406 178.276 175.900 -0.051 0.000 1.163 1191 Y CA 2.304 60.354 58.100 -0.083 0.000 1.135 1191 Y CB -0.498 37.903 38.460 -0.098 0.000 0.970 1191 Y HN 0.067 nan 8.280 nan 0.000 0.498 1192 V N 0.381 120.290 119.914 -0.009 0.000 2.490 1192 V HA -0.253 3.861 4.120 -0.010 0.000 0.250 1192 V C 2.047 178.082 176.094 -0.099 0.000 1.061 1192 V CA 1.503 63.769 62.300 -0.057 0.000 1.064 1192 V CB -1.532 30.273 31.823 -0.029 0.000 0.670 1192 V HN 0.551 nan 8.190 nan 0.000 0.461 1193 A N 0.186 122.958 122.820 -0.081 0.000 2.728 1193 A HA 0.267 4.581 4.320 -0.010 0.000 0.258 1193 A C 1.708 179.241 177.584 -0.085 0.000 1.454 1193 A CA 0.805 52.804 52.037 -0.064 0.000 1.146 1193 A CB -0.539 18.437 19.000 -0.040 0.000 0.985 1193 A HN 0.647 nan 8.150 nan 0.000 0.603 1194 S N -2.987 112.629 115.700 -0.140 0.000 2.651 1194 S HA 0.418 4.882 4.470 -0.010 0.000 0.259 1194 S C 1.359 175.882 174.600 -0.129 0.000 1.073 1194 S CA 1.011 59.128 58.200 -0.139 0.000 1.090 1194 S CB -0.058 63.027 63.200 -0.191 0.000 1.042 1194 S HN 1.846 nan 8.310 nan 0.000 0.581 1195 G N 1.301 110.021 108.800 -0.134 0.000 2.179 1195 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.260 1195 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.260 1195 G C 0.163 174.993 174.900 -0.116 0.000 0.977 1195 G CA 0.016 45.057 45.100 -0.099 0.000 0.641 1195 G HN 0.868 nan 8.290 nan 0.000 0.533 1196 V N 1.653 121.449 119.914 -0.198 0.000 2.928 1196 V HA 0.206 4.319 4.120 -0.010 0.000 0.307 1196 V C 1.083 177.112 176.094 -0.108 0.000 1.105 1196 V CA 0.388 62.578 62.300 -0.184 0.000 1.223 1196 V CB 1.051 32.657 31.823 -0.360 0.000 0.930 1196 V HN 0.475 nan 8.190 nan 0.000 0.499 1197 D N 3.582 123.960 120.400 -0.038 0.000 2.434 1197 D HA 0.024 4.658 4.640 -0.010 0.000 0.252 1197 D C 0.647 176.972 176.300 0.042 0.000 1.185 1197 D CA 0.252 54.253 54.000 0.002 0.000 0.886 1197 D CB 0.708 41.517 40.800 0.015 0.000 1.148 1197 D HN 0.465 nan 8.370 nan 0.000 0.483 1198 L N 3.589 124.846 121.223 0.056 0.000 2.645 1198 L HA 0.019 4.353 4.340 -0.010 0.000 0.234 1198 L C 1.990 178.910 176.870 0.083 0.000 1.165 1198 L CA -0.113 54.796 54.840 0.116 0.000 0.944 1198 L CB -0.294 41.839 42.059 0.124 0.000 1.149 1198 L HN 0.410 nan 8.230 nan 0.000 0.446 1199 T N -0.330 114.259 114.554 0.058 0.000 2.652 1199 T HA -0.293 4.050 4.350 -0.010 0.000 0.267 1199 T C 1.837 176.553 174.700 0.028 0.000 1.039 1199 T CA 1.819 63.942 62.100 0.038 0.000 1.153 1199 T CB -0.019 68.866 68.868 0.029 0.000 0.863 1199 T HN 0.439 nan 8.240 nan 0.000 0.428 1200 Q N 0.476 120.301 119.800 0.042 0.000 2.079 1200 Q HA -0.056 4.277 4.340 -0.010 0.000 0.200 1200 Q C 2.490 178.482 176.000 -0.014 0.000 0.974 1200 Q CA 1.335 57.151 55.803 0.020 0.000 0.840 1200 Q CB -0.316 28.447 28.738 0.041 0.000 0.898 1200 Q HN 0.511 nan 8.270 nan 0.000 0.430 1201 A N 1.142 123.971 122.820 0.014 0.000 1.873 1201 A HA -0.211 4.103 4.320 -0.010 0.000 0.218 1201 A C 2.338 179.800 177.584 -0.202 0.000 1.193 1201 A CA 2.094 54.066 52.037 -0.109 0.000 0.629 1201 A CB -1.216 17.802 19.000 0.030 0.000 0.826 1201 A HN 0.595 nan 8.150 nan 0.000 0.447 1202 A N -0.193 122.573 122.820 -0.091 0.000 1.902 1202 A HA -0.191 4.123 4.320 -0.010 0.000 0.217 1202 A C 1.932 179.467 177.584 -0.082 0.000 1.181 1202 A CA 1.786 53.778 52.037 -0.075 0.000 0.623 1202 A CB -0.663 18.338 19.000 0.001 0.000 0.818 1202 A HN 0.548 nan 8.150 nan 0.000 0.443 1203 N N 0.189 118.852 118.700 -0.062 0.000 2.149 1203 N HA -0.150 4.584 4.740 -0.010 0.000 0.188 1203 N C 1.563 177.014 175.510 -0.098 0.000 1.019 1203 N CA 1.670 54.683 53.050 -0.062 0.000 0.857 1203 N CB -0.354 38.109 38.487 -0.040 0.000 0.997 1203 N HN 0.693 nan 8.380 nan 0.000 0.426 1204 E N -0.033 120.088 120.200 -0.131 0.000 2.230 1204 E HA 0.061 4.405 4.350 -0.010 0.000 0.192 1204 E C 1.831 178.302 176.600 -0.216 0.000 0.987 1204 E CA 0.216 56.522 56.400 -0.158 0.000 0.841 1204 E CB 0.124 29.734 29.700 -0.150 0.000 0.783 1204 E HN 0.369 nan 8.360 nan 0.000 0.481 1205 I N 1.202 121.632 120.570 -0.233 0.000 2.439 1205 I HA -0.221 3.943 4.170 -0.010 0.000 0.251 1205 I C 2.274 178.274 176.117 -0.195 0.000 1.139 1205 I CA 0.914 62.077 61.300 -0.229 0.000 1.438 1205 I CB -0.079 37.818 38.000 -0.172 0.000 1.085 1205 I HN -0.004 nan 8.210 nan 0.000 0.427 1206 K N 0.966 121.283 120.400 -0.140 0.000 2.001 1206 K HA -0.176 4.138 4.320 -0.010 0.000 0.214 1206 K C 2.194 178.721 176.600 -0.123 0.000 1.050 1206 K CA 1.790 58.014 56.287 -0.105 0.000 0.934 1206 K CB -0.679 31.777 32.500 -0.073 0.000 0.718 1206 K HN 0.423 nan 8.250 nan 0.000 0.443 1207 G N 1.271 109.992 108.800 -0.131 0.000 2.513 1207 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.219 1207 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.219 1207 G C 1.474 176.272 174.900 -0.171 0.000 1.160 1207 G CA 1.016 46.038 45.100 -0.129 0.000 0.767 1207 G HN 0.145 nan 8.290 nan 0.000 0.571 1208 L N 0.555 121.620 121.223 -0.262 0.000 2.093 1208 L HA -0.017 4.317 4.340 -0.010 0.000 0.208 1208 L C 3.415 180.099 176.870 -0.311 0.000 1.085 1208 L CA 0.879 55.495 54.840 -0.373 0.000 0.755 1208 L CB -0.393 41.237 42.059 -0.715 0.000 0.904 1208 L HN 0.322 nan 8.230 nan 0.000 0.435 1209 A N -0.539 122.131 122.820 -0.249 0.000 1.972 1209 A HA -0.251 4.063 4.320 -0.010 0.000 0.219 1209 A C 2.205 179.731 177.584 -0.097 0.000 1.169 1209 A CA 1.526 53.482 52.037 -0.135 0.000 0.635 1209 A CB -0.378 18.572 19.000 -0.084 0.000 0.810 1209 A HN 0.475 nan 8.150 nan 0.000 0.446 1210 Q N -0.684 119.054 119.800 -0.103 0.000 2.123 1210 Q HA -0.084 4.250 4.340 -0.010 0.000 0.199 1210 Q C 1.535 177.491 176.000 -0.072 0.000 0.966 1210 Q CA 0.740 56.499 55.803 -0.073 0.000 0.845 1210 Q CB -0.033 28.665 28.738 -0.067 0.000 0.907 1210 Q HN 0.832 nan 8.270 nan 0.000 0.439 1214 K N 0.937 121.325 120.400 -0.021 0.000 2.097 1214 K HA -0.006 4.308 4.320 -0.010 0.000 0.206 1214 K C 1.740 178.335 176.600 -0.009 0.000 1.049 1214 K CA 1.600 57.877 56.287 -0.016 0.000 0.933 1214 K CB -0.031 32.458 32.500 -0.019 0.000 0.717 1214 K HN 0.227 nan 8.250 nan 0.000 0.442 1215 L N 1.054 122.273 121.223 -0.005 0.000 2.027 1215 L HA -0.177 4.157 4.340 -0.010 0.000 0.206 1215 L C 2.416 179.287 176.870 0.002 0.000 1.074 1215 L CA 1.111 55.953 54.840 0.003 0.000 0.745 1215 L CB -0.703 41.363 42.059 0.013 0.000 0.898 1215 L HN 0.139 nan 8.230 nan 0.000 0.433 1216 L N -0.619 120.602 121.223 -0.002 0.000 1.990 1216 L HA -0.264 4.070 4.340 -0.010 0.000 0.213 1216 L C 2.769 179.635 176.870 -0.007 0.000 1.072 1216 L CA 1.588 56.424 54.840 -0.006 0.000 0.755 1216 L CB -0.826 41.227 42.059 -0.010 0.000 0.889 1216 L HN 0.236 nan 8.230 nan 0.000 0.432 1217 S N -0.175 115.520 115.700 -0.008 0.000 2.356 1217 S HA -0.048 4.416 4.470 -0.010 0.000 0.223 1217 S C 1.167 175.764 174.600 -0.005 0.000 1.032 1217 S CA 0.662 58.858 58.200 -0.008 0.000 1.005 1217 S CB -0.353 62.841 63.200 -0.010 0.000 0.867 1217 S HN 0.124 nan 8.310 nan 0.000 0.449 1218 L N 0.000 121.221 121.223 -0.003 0.000 2.949 1218 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 1218 L CA 0.000 54.840 54.840 0.001 0.000 0.813 1218 L CB 0.000 42.061 42.059 0.003 0.000 0.961 1218 L HN 0.000 nan 8.230 nan 0.000 0.502