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 1lq1_1_D DATA FIRST_RESID 151 DATA SEQUENCE KNLDASITSI IHEIGVPAHI KGYLYLREAI SMVYNDIELL GSITKVLYPD DATA SEQUENCE IAKKFNTTAS RVERAIRHAI EVAWSRGNID SISSLFXXXX XXXKAKPTNS DATA SEQUENCE EFIAMVADKL RLEH 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 151 K HA 0.000 nan 4.320 nan 0.000 0.191 151 K C 0.000 176.594 176.600 -0.011 0.000 0.988 151 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 151 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 152 N N 0.672 119.365 118.700 -0.011 0.000 2.616 152 N HA 0.245 4.985 4.740 0.000 0.000 0.281 152 N C -0.142 175.343 175.510 -0.041 0.000 1.145 152 N CA -0.141 52.899 53.050 -0.016 0.000 0.919 152 N CB 0.984 39.464 38.487 -0.011 0.000 1.509 152 N HN 0.189 nan 8.380 nan 0.000 0.537 153 L N 1.841 123.022 121.223 -0.071 0.000 1.978 153 L HA -0.192 4.148 4.340 0.000 0.000 0.218 153 L C 1.560 178.353 176.870 -0.128 0.000 1.075 153 L CA 2.053 56.793 54.840 -0.167 0.000 0.767 153 L CB -0.147 41.765 42.059 -0.245 0.000 0.890 153 L HN 0.792 nan 8.230 nan 0.000 0.434 154 D N -0.632 119.723 120.400 -0.075 0.000 2.178 154 D HA -0.164 4.476 4.640 0.000 0.000 0.201 154 D C 1.955 178.238 176.300 -0.029 0.000 0.980 154 D CA 1.252 55.226 54.000 -0.044 0.000 0.842 154 D CB 0.403 41.195 40.800 -0.013 0.000 0.948 154 D HN 0.439 nan 8.370 nan 0.000 0.472 155 A N 0.145 122.952 122.820 -0.023 0.000 1.930 155 A HA -0.080 4.240 4.320 0.000 0.000 0.217 155 A C 2.497 180.075 177.584 -0.010 0.000 1.175 155 A CA 1.551 53.583 52.037 -0.007 0.000 0.627 155 A CB -0.380 18.617 19.000 -0.004 0.000 0.815 155 A HN 0.229 nan 8.150 nan 0.000 0.443 156 S N -0.129 115.553 115.700 -0.031 0.000 2.368 156 S HA -0.055 4.415 4.470 0.000 0.000 0.224 156 S C 1.808 176.392 174.600 -0.028 0.000 1.029 156 S CA 1.328 59.510 58.200 -0.030 0.000 0.988 156 S CB -0.422 62.748 63.200 -0.050 0.000 0.838 156 S HN 0.537 nan 8.310 nan 0.000 0.462 157 I N 1.260 121.800 120.570 -0.050 0.000 2.202 157 I HA -0.169 4.001 4.170 0.000 0.000 0.242 157 I C 2.520 178.626 176.117 -0.018 0.000 1.091 157 I CA 1.128 62.406 61.300 -0.038 0.000 1.368 157 I CB -0.677 37.288 38.000 -0.059 0.000 1.058 157 I HN 0.251 nan 8.210 nan 0.000 0.410 158 T N -0.388 114.151 114.554 -0.026 0.000 2.788 158 T HA -0.188 4.162 4.350 0.000 0.000 0.268 158 T C 2.109 176.861 174.700 0.086 0.000 1.044 158 T CA 1.812 63.902 62.100 -0.016 0.000 1.139 158 T CB -0.173 68.705 68.868 0.017 0.000 0.867 158 T HN 0.324 nan 8.240 nan 0.000 0.454 159 S N 0.738 116.483 115.700 0.076 0.000 2.348 159 S HA -0.036 4.434 4.470 0.000 0.000 0.221 159 S C 2.072 176.755 174.600 0.139 0.000 1.033 159 S CA 1.115 59.384 58.200 0.115 0.000 1.010 159 S CB -0.490 62.748 63.200 0.064 0.000 0.891 159 S HN 0.532 nan 8.310 nan 0.000 0.442 160 I N 2.257 122.877 120.570 0.084 0.000 2.163 160 I HA -0.174 3.996 4.170 0.000 0.000 0.243 160 I C 2.217 178.426 176.117 0.153 0.000 1.085 160 I CA 2.059 63.409 61.300 0.084 0.000 1.347 160 I CB -0.338 37.684 38.000 0.036 0.000 1.044 160 I HN 0.595 nan 8.210 nan 0.000 0.408 161 I N -1.340 119.338 120.570 0.179 0.000 2.493 161 I HA -0.282 3.888 4.170 0.000 0.000 0.254 161 I C 2.511 178.792 176.117 0.274 0.000 1.160 161 I CA 1.804 63.259 61.300 0.258 0.000 1.445 161 I CB -0.945 37.173 38.000 0.198 0.000 1.086 161 I HN 0.300 nan 8.210 nan 0.000 0.433 162 H N 1.404 120.591 119.070 0.195 0.000 2.363 162 H HA -0.115 4.441 4.556 0.000 0.000 0.301 162 H C 2.211 177.614 175.328 0.126 0.000 1.074 162 H CA 1.877 58.043 56.048 0.196 0.000 1.354 162 H CB -0.099 29.774 29.762 0.184 0.000 1.397 162 H HN 0.302 nan 8.280 nan 0.000 0.516 163 E N 0.635 120.853 120.200 0.031 0.000 2.110 163 E HA -0.126 4.224 4.350 0.000 0.000 0.193 163 E C 2.138 178.712 176.600 -0.043 0.000 0.988 163 E CA 0.866 57.235 56.400 -0.052 0.000 0.804 163 E CB -0.157 29.557 29.700 0.024 0.000 0.745 163 E HN 0.525 nan 8.360 nan 0.000 0.458 164 I N -0.454 120.151 120.570 0.059 0.000 2.394 164 I HA -0.098 4.072 4.170 0.000 0.000 0.251 164 I C 1.821 177.957 176.117 0.031 0.000 1.136 164 I CA 1.571 62.930 61.300 0.099 0.000 1.425 164 I CB -0.823 37.358 38.000 0.302 0.000 1.079 164 I HN 0.344 nan 8.210 nan 0.000 0.425 165 G N 0.008 108.814 108.800 0.011 0.000 2.234 165 G HA2 -0.147 3.813 3.960 0.000 0.000 0.153 165 G HA3 -0.147 3.813 3.960 0.000 0.000 0.153 165 G C 0.139 175.060 174.900 0.035 0.000 1.013 165 G CA -0.184 44.906 45.100 -0.017 0.000 0.712 165 G HN 0.078 nan 8.290 nan 0.000 0.491 166 V N 3.711 123.692 119.914 0.112 0.000 2.405 166 V HA 0.363 4.483 4.120 0.000 0.000 0.264 166 V C -1.192 174.997 176.094 0.157 0.000 1.048 166 V CA -1.259 61.117 62.300 0.127 0.000 0.966 166 V CB 0.900 32.843 31.823 0.201 0.000 1.015 166 V HN 0.283 nan 8.190 nan 0.000 0.477 167 P HA 0.101 nan 4.420 nan 0.000 0.268 167 P C 0.477 177.575 177.300 -0.338 0.000 1.204 167 P CA -0.088 62.965 63.100 -0.078 0.000 0.768 167 P CB 1.353 32.984 31.700 -0.115 0.000 0.842 168 A N 3.242 125.771 122.820 -0.485 0.000 2.168 168 A HA -0.147 4.173 4.320 0.000 0.000 0.215 168 A C 1.691 178.941 177.584 -0.556 0.000 1.152 168 A CA 0.785 52.158 52.037 -1.106 0.000 0.716 168 A CB -1.270 17.151 19.000 -0.966 0.000 0.794 168 A HN 0.762 nan 8.150 nan 0.000 0.465 169 H N -0.297 118.602 119.070 -0.286 0.000 2.547 169 H HA 0.224 4.780 4.556 -0.000 0.000 0.266 169 H C 0.579 175.833 175.328 -0.123 0.000 0.988 169 H CA 0.309 56.256 56.048 -0.168 0.000 1.147 169 H CB -0.855 28.842 29.762 -0.107 0.000 1.365 169 H HN 0.605 nan 8.280 nan 0.000 0.589 170 I N -1.241 119.054 120.570 -0.459 0.000 2.437 170 I HA 0.238 4.408 4.170 0.000 0.000 0.298 170 I C 0.811 176.776 176.117 -0.253 0.000 0.984 170 I CA -1.113 60.014 61.300 -0.287 0.000 1.214 170 I CB 1.969 39.811 38.000 -0.263 0.000 1.365 170 I HN -0.337 nan 8.210 nan 0.000 0.469 171 K N 4.270 124.490 120.400 -0.300 0.000 2.089 171 K HA -0.164 4.156 4.320 0.000 0.000 0.210 171 K C 1.879 177.947 176.600 -0.887 0.000 1.048 171 K CA 1.856 57.760 56.287 -0.638 0.000 0.926 171 K CB -1.052 31.112 32.500 -0.560 0.000 0.714 171 K HN 1.018 nan 8.250 nan 0.000 0.448 172 G N 0.535 109.081 108.800 -0.425 0.000 2.475 172 G HA2 -0.322 3.638 3.960 0.000 0.000 0.220 172 G HA3 -0.322 3.638 3.960 0.000 0.000 0.220 172 G C 1.559 176.368 174.900 -0.151 0.000 1.125 172 G CA 1.036 46.001 45.100 -0.224 0.000 0.755 172 G HN 0.411 nan 8.290 nan 0.000 0.565 173 Y N 0.370 120.505 120.300 -0.274 0.000 2.163 173 Y HA -0.024 4.526 4.550 -0.000 0.000 0.288 173 Y C 2.477 178.284 175.900 -0.156 0.000 1.136 173 Y CA 1.113 59.117 58.100 -0.160 0.000 1.147 173 Y CB -0.199 38.177 38.460 -0.140 0.000 0.987 173 Y HN 0.097 nan 8.280 nan 0.000 0.509 174 L N -0.297 120.853 121.223 -0.121 0.000 2.093 174 L HA -0.218 4.122 4.340 0.000 0.000 0.208 174 L C 2.171 178.940 176.870 -0.168 0.000 1.085 174 L CA 1.740 56.452 54.840 -0.214 0.000 0.755 174 L CB -1.361 40.412 42.059 -0.477 0.000 0.904 174 L HN 0.402 nan 8.230 nan 0.000 0.435 175 Y N -1.754 118.398 120.300 -0.247 0.000 2.263 175 Y HA -0.204 4.346 4.550 -0.000 0.000 0.292 175 Y C 2.443 178.339 175.900 -0.007 0.000 1.130 175 Y CA 0.107 58.123 58.100 -0.139 0.000 1.179 175 Y CB -0.154 38.227 38.460 -0.131 0.000 0.998 175 Y HN 0.078 nan 8.280 nan 0.000 0.532 176 L N 0.041 121.336 121.223 0.120 0.000 2.046 176 L HA -0.236 4.104 4.340 0.000 0.000 0.208 176 L C 2.729 179.652 176.870 0.089 0.000 1.077 176 L CA 1.188 56.100 54.840 0.120 0.000 0.747 176 L CB -0.432 41.680 42.059 0.087 0.000 0.896 176 L HN 0.188 nan 8.230 nan 0.000 0.432 177 R N -0.139 120.353 120.500 -0.012 0.000 2.096 177 R HA -0.207 4.133 4.340 0.000 0.000 0.240 177 R C 2.284 178.627 176.300 0.072 0.000 1.139 177 R CA 1.631 57.711 56.100 -0.033 0.000 0.952 177 R CB -0.068 30.160 30.300 -0.121 0.000 0.854 177 R HN 0.270 nan 8.270 nan 0.000 0.436 178 E N 0.001 120.297 120.200 0.160 0.000 2.047 178 E HA -0.119 4.231 4.350 0.000 0.000 0.191 178 E C 1.847 178.545 176.600 0.163 0.000 0.987 178 E CA 1.269 57.791 56.400 0.205 0.000 0.799 178 E CB -0.200 29.716 29.700 0.360 0.000 0.752 178 E HN 0.449 nan 8.360 nan 0.000 0.449 179 A N 0.935 123.860 122.820 0.175 0.000 1.902 179 A HA -0.153 4.167 4.320 0.000 0.000 0.217 179 A C 2.319 179.981 177.584 0.129 0.000 1.181 179 A CA 1.245 53.375 52.037 0.154 0.000 0.623 179 A CB -0.645 18.467 19.000 0.187 0.000 0.818 179 A HN 0.206 nan 8.150 nan 0.000 0.443 180 I N -0.820 119.827 120.570 0.129 0.000 2.394 180 I HA -0.179 3.991 4.170 0.000 0.000 0.251 180 I C 2.778 178.960 176.117 0.107 0.000 1.136 180 I CA 1.327 62.696 61.300 0.114 0.000 1.425 180 I CB -0.114 37.944 38.000 0.097 0.000 1.079 180 I HN 0.374 nan 8.210 nan 0.000 0.425 181 S N 0.418 116.168 115.700 0.083 0.000 2.355 181 S HA -0.154 4.316 4.470 0.000 0.000 0.222 181 S C 2.184 176.864 174.600 0.133 0.000 1.031 181 S CA 1.151 59.394 58.200 0.072 0.000 0.993 181 S CB -0.019 63.208 63.200 0.046 0.000 0.859 181 S HN 0.203 nan 8.310 nan 0.000 0.453 182 M N 1.120 120.786 119.600 0.110 0.000 2.080 182 M HA -0.050 4.430 4.480 0.000 0.000 0.260 182 M C 2.246 178.601 176.300 0.091 0.000 1.068 182 M CA 1.229 56.585 55.300 0.094 0.000 1.109 182 M CB -1.602 31.043 32.600 0.076 0.000 1.342 182 M HN 0.229 nan 8.290 nan 0.000 0.405 183 V N -0.771 119.199 119.914 0.093 0.000 2.427 183 V HA -0.283 3.837 4.120 0.000 0.000 0.248 183 V C 2.249 178.393 176.094 0.083 0.000 1.051 183 V CA 1.619 63.959 62.300 0.067 0.000 1.048 183 V CB -1.020 30.840 31.823 0.060 0.000 0.666 183 V HN 0.394 nan 8.190 nan 0.000 0.456 184 Y N 1.682 121.979 120.300 -0.005 0.000 2.128 184 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 184 Y C 2.513 178.397 175.900 -0.026 0.000 1.154 184 Y CA 2.183 60.270 58.100 -0.022 0.000 1.149 184 Y CB -0.206 38.243 38.460 -0.018 0.000 0.976 184 Y HN 0.281 nan 8.280 nan 0.000 0.505 185 N N -0.182 118.617 118.700 0.166 0.000 2.270 185 N HA -0.093 4.647 4.740 0.000 0.000 0.181 185 N C -0.367 175.127 175.510 -0.026 0.000 1.016 185 N CA 1.448 54.535 53.050 0.061 0.000 0.870 185 N CB -0.081 38.486 38.487 0.134 0.000 0.979 185 N HN 0.368 nan 8.380 nan 0.000 0.431 186 D N 0.204 120.598 120.400 -0.011 0.000 2.330 186 D HA 0.145 4.785 4.640 0.000 0.000 0.249 186 D C 0.801 177.083 176.300 -0.030 0.000 1.306 186 D CA -0.434 53.550 54.000 -0.026 0.000 0.956 186 D CB 0.311 41.106 40.800 -0.008 0.000 1.261 186 D HN -0.245 nan 8.370 nan 0.000 0.544 187 I N 2.213 122.750 120.570 -0.054 0.000 2.423 187 I HA -0.146 4.024 4.170 0.000 0.000 0.254 187 I C 1.516 177.610 176.117 -0.038 0.000 1.151 187 I CA 1.228 62.498 61.300 -0.051 0.000 1.421 187 I CB -0.206 37.752 38.000 -0.070 0.000 1.079 187 I HN 0.563 nan 8.210 nan 0.000 0.431 188 E N -0.053 120.126 120.200 -0.036 0.000 2.478 188 E HA -0.127 4.223 4.350 0.000 0.000 0.198 188 E C 2.178 178.758 176.600 -0.033 0.000 1.046 188 E CA 0.166 56.547 56.400 -0.032 0.000 0.870 188 E CB 0.073 29.756 29.700 -0.028 0.000 0.818 188 E HN 0.478 nan 8.360 nan 0.000 0.527 189 L N 0.367 121.571 121.223 -0.031 0.000 2.275 189 L HA -0.141 4.199 4.340 0.000 0.000 0.215 189 L C 2.066 178.903 176.870 -0.054 0.000 1.119 189 L CA 0.451 55.267 54.840 -0.038 0.000 0.790 189 L CB -0.125 41.918 42.059 -0.027 0.000 0.919 189 L HN 0.244 nan 8.230 nan 0.000 0.443 190 L N -0.435 120.761 121.223 -0.045 0.000 2.187 190 L HA -0.156 4.184 4.340 0.000 0.000 0.213 190 L C 2.298 179.134 176.870 -0.057 0.000 1.100 190 L CA 1.206 56.016 54.840 -0.050 0.000 0.765 190 L CB -0.707 41.331 42.059 -0.035 0.000 0.904 190 L HN 0.331 nan 8.230 nan 0.000 0.437 191 G N -1.459 107.311 108.800 -0.050 0.000 2.985 191 G HA2 -0.045 3.915 3.960 0.000 0.000 0.209 191 G HA3 -0.045 3.915 3.960 0.000 0.000 0.209 191 G C 0.569 175.435 174.900 -0.056 0.000 1.165 191 G CA 0.632 45.704 45.100 -0.047 0.000 0.776 191 G HN 0.424 nan 8.290 nan 0.000 0.541 192 S N -0.159 115.497 115.700 -0.073 0.000 2.512 192 S HA 0.227 4.697 4.470 0.000 0.000 0.161 192 S C 0.884 175.404 174.600 -0.133 0.000 1.383 192 S CA -0.473 57.678 58.200 -0.082 0.000 1.248 192 S CB -0.093 63.073 63.200 -0.056 0.000 1.488 192 S HN 0.339 nan 8.310 nan 0.000 0.382 193 I N -0.568 119.879 120.570 -0.204 0.000 2.584 193 I HA 0.047 4.217 4.170 0.000 0.000 0.255 193 I C 2.113 177.916 176.117 -0.524 0.000 1.145 193 I CA 1.361 62.427 61.300 -0.391 0.000 1.462 193 I CB -0.771 36.939 38.000 -0.483 0.000 1.102 193 I HN 0.492 nan 8.210 nan 0.000 0.433 194 T N -2.413 111.970 114.554 -0.285 0.000 3.014 194 T HA 0.114 4.464 4.350 0.000 0.000 0.263 194 T C 1.845 176.534 174.700 -0.018 0.000 1.078 194 T CA 0.347 62.399 62.100 -0.080 0.000 1.135 194 T CB -0.213 68.679 68.868 0.039 0.000 0.895 194 T HN 0.150 nan 8.240 nan 0.000 0.480 195 K N 0.636 121.006 120.400 -0.049 0.000 2.116 195 K HA 0.202 4.522 4.320 0.000 0.000 0.203 195 K C 2.036 178.624 176.600 -0.020 0.000 1.052 195 K CA 0.779 57.052 56.287 -0.023 0.000 0.952 195 K CB -0.102 32.382 32.500 -0.027 0.000 0.729 195 K HN 0.392 nan 8.250 nan 0.000 0.446 196 V N 0.089 119.977 119.914 -0.044 0.000 3.102 196 V HA 0.028 4.148 4.120 0.000 0.000 0.225 196 V C 2.105 178.183 176.094 -0.025 0.000 1.301 196 V CA 0.004 62.288 62.300 -0.027 0.000 1.308 196 V CB -0.108 31.697 31.823 -0.030 0.000 1.129 196 V HN 0.062 nan 8.190 nan 0.000 0.502 197 L N -0.195 120.982 121.223 -0.076 0.000 1.943 197 L HA -0.230 4.110 4.340 0.000 0.000 0.215 197 L C 2.586 179.476 176.870 0.033 0.000 1.074 197 L CA 2.577 57.377 54.840 -0.066 0.000 0.759 197 L CB -0.556 41.397 42.059 -0.177 0.000 0.888 197 L HN 0.409 nan 8.230 nan 0.000 0.433 198 Y N -0.131 120.160 120.300 -0.014 0.000 2.128 198 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 198 Y C 0.020 175.892 175.900 -0.047 0.000 1.154 198 Y CA 0.885 58.960 58.100 -0.042 0.000 1.149 198 Y CB -1.708 36.726 38.460 -0.044 0.000 0.976 198 Y HN 0.345 nan 8.280 nan 0.000 0.505 199 P HA -0.152 nan 4.420 nan 0.000 0.215 199 P C 0.846 178.175 177.300 0.048 0.000 1.157 199 P CA 2.009 65.149 63.100 0.066 0.000 0.868 199 P CB -0.006 31.721 31.700 0.045 0.000 0.788 200 D N -0.952 119.476 120.400 0.048 0.000 2.144 200 D HA -0.114 4.526 4.640 0.000 0.000 0.199 200 D C 1.920 178.256 176.300 0.059 0.000 0.984 200 D CA 0.984 55.008 54.000 0.040 0.000 0.834 200 D CB -0.675 40.146 40.800 0.035 0.000 0.955 200 D HN 0.194 nan 8.370 nan 0.000 0.465 201 I N 0.730 121.353 120.570 0.088 0.000 2.315 201 I HA -0.201 3.969 4.170 0.000 0.000 0.248 201 I C 2.415 178.600 176.117 0.114 0.000 1.117 201 I CA 0.792 62.176 61.300 0.140 0.000 1.404 201 I CB -0.261 37.799 38.000 0.099 0.000 1.071 201 I HN -0.074 nan 8.210 nan 0.000 0.419 202 A N 1.181 124.006 122.820 0.009 0.000 1.908 202 A HA -0.236 4.084 4.320 0.000 0.000 0.218 202 A C 2.327 179.942 177.584 0.053 0.000 1.181 202 A CA 1.745 53.775 52.037 -0.012 0.000 0.627 202 A CB -0.444 18.540 19.000 -0.027 0.000 0.818 202 A HN 0.336 nan 8.150 nan 0.000 0.445 203 K N -0.544 119.878 120.400 0.038 0.000 2.097 203 K HA -0.130 4.190 4.320 0.000 0.000 0.205 203 K C 2.158 178.753 176.600 -0.007 0.000 1.050 203 K CA 1.541 57.839 56.287 0.019 0.000 0.938 203 K CB -0.126 32.378 32.500 0.006 0.000 0.718 203 K HN 0.508 nan 8.250 nan 0.000 0.442 204 K N 0.268 120.649 120.400 -0.032 0.000 2.209 204 K HA -0.101 4.219 4.320 0.000 0.000 0.204 204 K C 0.457 176.831 176.600 -0.377 0.000 1.048 204 K CA 1.232 57.383 56.287 -0.226 0.000 0.940 204 K CB 0.136 32.453 32.500 -0.305 0.000 0.729 204 K HN 0.020 nan 8.250 nan 0.000 0.451 205 F N 0.916 120.897 119.950 0.052 0.000 2.805 205 F HA 0.292 4.819 4.527 0.000 0.000 0.317 205 F C -0.696 175.145 175.800 0.068 0.000 1.146 205 F CA -0.955 57.102 58.000 0.096 0.000 1.265 205 F CB -0.103 39.029 39.000 0.220 0.000 0.992 205 F HN -0.049 nan 8.300 nan 0.000 0.511 206 N N 0.802 119.590 118.700 0.147 0.000 2.650 206 N HA -0.219 4.521 4.740 0.000 0.000 0.272 206 N C -0.020 175.554 175.510 0.106 0.000 1.058 206 N CA 1.180 54.289 53.050 0.098 0.000 0.765 206 N CB -0.828 37.707 38.487 0.080 0.000 0.902 206 N HN 0.426 nan 8.380 nan 0.000 0.551 207 T N -2.122 112.484 114.554 0.086 0.000 2.612 207 T HA 0.729 5.079 4.350 0.000 0.000 0.296 207 T C -0.718 173.987 174.700 0.010 0.000 1.148 207 T CA 0.035 62.167 62.100 0.053 0.000 1.077 207 T CB 0.985 69.894 68.868 0.067 0.000 1.591 207 T HN 0.297 nan 8.240 nan 0.000 0.479 208 T N -0.560 113.984 114.554 -0.018 0.000 2.950 208 T HA 0.745 5.095 4.350 0.000 0.000 0.288 208 T C 1.446 176.101 174.700 -0.075 0.000 1.035 208 T CA -0.056 62.026 62.100 -0.030 0.000 1.028 208 T CB 1.215 70.071 68.868 -0.021 0.000 1.109 208 T HN 0.715 nan 8.240 nan 0.000 0.514 209 A N 0.997 123.787 122.820 -0.049 0.000 1.902 209 A HA -0.011 4.309 4.320 0.000 0.000 0.217 209 A C 2.599 180.089 177.584 -0.156 0.000 1.181 209 A CA 2.161 54.164 52.037 -0.057 0.000 0.623 209 A CB -1.425 17.605 19.000 0.049 0.000 0.818 209 A HN 0.927 nan 8.150 nan 0.000 0.443 210 S N -0.350 115.291 115.700 -0.099 0.000 2.370 210 S HA -0.211 4.259 4.470 0.000 0.000 0.226 210 S C 2.146 176.662 174.600 -0.140 0.000 1.033 210 S CA 1.561 59.696 58.200 -0.110 0.000 1.011 210 S CB -0.370 62.797 63.200 -0.055 0.000 0.852 210 S HN 0.635 nan 8.310 nan 0.000 0.457 211 R N 0.059 120.492 120.500 -0.111 0.000 2.148 211 R HA 0.040 4.380 4.340 0.000 0.000 0.223 211 R C 2.215 178.452 176.300 -0.105 0.000 1.088 211 R CA 1.100 57.153 56.100 -0.077 0.000 0.985 211 R CB -0.493 29.791 30.300 -0.027 0.000 0.880 211 R HN 0.347 nan 8.270 nan 0.000 0.451 212 V N 1.879 121.635 119.914 -0.263 0.000 2.283 212 V HA -0.249 3.871 4.120 0.000 0.000 0.243 212 V C 2.451 178.302 176.094 -0.405 0.000 1.039 212 V CA 2.226 64.269 62.300 -0.429 0.000 1.016 212 V CB -0.420 31.055 31.823 -0.580 0.000 0.650 212 V HN 0.372 nan 8.190 nan 0.000 0.449 213 E N 0.842 120.618 120.200 -0.708 0.000 2.085 213 E HA -0.270 4.080 4.350 0.000 0.000 0.194 213 E C 2.254 178.679 176.600 -0.291 0.000 0.994 213 E CA 1.668 57.600 56.400 -0.780 0.000 0.801 213 E CB -0.541 28.663 29.700 -0.826 0.000 0.743 213 E HN 0.337 nan 8.360 nan 0.000 0.453 214 R N 0.402 120.787 120.500 -0.191 0.000 2.075 214 R HA 0.058 4.398 4.340 0.000 0.000 0.232 214 R C 2.182 178.467 176.300 -0.024 0.000 1.126 214 R CA 1.442 57.491 56.100 -0.085 0.000 0.963 214 R CB -0.652 29.606 30.300 -0.070 0.000 0.858 214 R HN 0.369 nan 8.270 nan 0.000 0.435 215 A N 0.942 123.769 122.820 0.010 0.000 1.898 215 A HA -0.093 4.227 4.320 0.000 0.000 0.216 215 A C 2.287 179.908 177.584 0.062 0.000 1.181 215 A CA 1.113 53.198 52.037 0.080 0.000 0.620 215 A CB -0.427 18.696 19.000 0.206 0.000 0.819 215 A HN 0.304 nan 8.150 nan 0.000 0.442 216 I N -1.343 119.254 120.570 0.046 0.000 2.394 216 I HA -0.207 3.963 4.170 0.000 0.000 0.251 216 I C 2.774 178.847 176.117 -0.074 0.000 1.136 216 I CA 1.052 62.350 61.300 -0.004 0.000 1.425 216 I CB -0.309 37.709 38.000 0.029 0.000 1.079 216 I HN 0.324 nan 8.210 nan 0.000 0.425 217 R N -0.126 120.343 120.500 -0.051 0.000 2.066 217 R HA -0.223 4.117 4.340 0.000 0.000 0.232 217 R C 2.454 178.730 176.300 -0.040 0.000 1.131 217 R CA 1.656 57.720 56.100 -0.060 0.000 0.955 217 R CB -0.349 29.930 30.300 -0.036 0.000 0.851 217 R HN 0.351 nan 8.270 nan 0.000 0.432 218 H N 0.233 119.253 119.070 -0.084 0.000 2.353 218 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 218 H C 1.689 176.969 175.328 -0.081 0.000 1.090 218 H CA 1.968 57.974 56.048 -0.071 0.000 1.327 218 H CB -0.163 29.561 29.762 -0.062 0.000 1.383 218 H HN 0.285 nan 8.280 nan 0.000 0.508 219 A N 0.757 123.476 122.820 -0.168 0.000 1.902 219 A HA -0.119 4.201 4.320 0.000 0.000 0.217 219 A C 2.272 179.712 177.584 -0.240 0.000 1.181 219 A CA 1.650 53.555 52.037 -0.220 0.000 0.623 219 A CB -0.519 18.395 19.000 -0.143 0.000 0.818 219 A HN 0.440 nan 8.150 nan 0.000 0.443 220 I N -0.142 120.260 120.570 -0.279 0.000 2.252 220 I HA -0.149 4.021 4.170 0.000 0.000 0.245 220 I C 2.373 178.420 176.117 -0.117 0.000 1.102 220 I CA 1.738 62.850 61.300 -0.313 0.000 1.385 220 I CB -1.413 36.308 38.000 -0.465 0.000 1.064 220 I HN 0.432 nan 8.210 nan 0.000 0.414 221 E N 1.428 121.546 120.200 -0.135 0.000 2.058 221 E HA -0.161 4.189 4.350 0.000 0.000 0.194 221 E C 2.261 178.832 176.600 -0.048 0.000 0.997 221 E CA 1.357 57.719 56.400 -0.064 0.000 0.801 221 E CB -0.343 29.317 29.700 -0.067 0.000 0.746 221 E HN 0.201 nan 8.360 nan 0.000 0.450 222 V N 0.598 120.397 119.914 -0.192 0.000 2.490 222 V HA -0.251 3.869 4.120 0.000 0.000 0.250 222 V C 2.250 178.318 176.094 -0.043 0.000 1.061 222 V CA 1.762 63.959 62.300 -0.172 0.000 1.064 222 V CB -0.772 30.860 31.823 -0.319 0.000 0.670 222 V HN 0.465 nan 8.190 nan 0.000 0.461 223 A N -1.500 121.331 122.820 0.018 0.000 1.874 223 A HA -0.172 4.148 4.320 0.000 0.000 0.214 223 A C 2.121 179.787 177.584 0.137 0.000 1.189 223 A CA 1.189 53.284 52.037 0.096 0.000 0.615 223 A CB -0.643 18.473 19.000 0.193 0.000 0.830 223 A HN 0.664 nan 8.150 nan 0.000 0.443 224 W N 0.608 121.880 121.300 -0.047 0.000 2.595 224 W HA -0.041 4.619 4.660 0.000 0.000 0.257 224 W C 1.926 178.432 176.519 -0.021 0.000 1.267 224 W CA 1.185 58.518 57.345 -0.020 0.000 1.300 224 W CB 0.133 29.580 29.460 -0.022 0.000 1.120 224 W HN 0.406 nan 8.180 nan 0.000 0.618 225 S N -0.464 115.309 115.700 0.122 0.000 2.431 225 S HA 0.075 4.545 4.470 0.000 0.000 0.210 225 S C 1.001 175.603 174.600 0.004 0.000 1.013 225 S CA 0.297 58.530 58.200 0.056 0.000 0.920 225 S CB -0.158 63.070 63.200 0.047 0.000 0.882 225 S HN 0.068 nan 8.310 nan 0.000 0.567 226 R N 2.092 122.590 120.500 -0.003 0.000 4.902 226 R HA 0.344 4.684 4.340 0.000 0.000 0.201 226 R C 0.129 176.406 176.300 -0.039 0.000 2.020 226 R CA -0.164 55.926 56.100 -0.017 0.000 1.674 226 R CB -0.433 29.862 30.300 -0.009 0.000 1.349 226 R HN 0.315 nan 8.270 nan 0.000 0.813 227 G N 0.146 108.905 108.800 -0.068 0.000 2.692 227 G HA2 0.123 4.083 3.960 0.000 0.000 0.291 227 G HA3 0.123 4.083 3.960 0.000 0.000 0.291 227 G C -1.002 173.813 174.900 -0.142 0.000 1.423 227 G CA -0.864 44.170 45.100 -0.110 0.000 0.843 227 G HN 0.152 nan 8.290 nan 0.000 0.486 228 N N 1.786 120.402 118.700 -0.140 0.000 2.400 228 N HA 0.051 4.791 4.740 0.000 0.000 0.267 228 N C 1.158 176.552 175.510 -0.193 0.000 1.208 228 N CA -0.416 52.556 53.050 -0.131 0.000 0.951 228 N CB 1.427 39.856 38.487 -0.097 0.000 1.227 228 N HN 0.270 nan 8.380 nan 0.000 0.488 229 I N 0.833 121.285 120.570 -0.196 0.000 3.369 229 I HA -0.117 4.053 4.170 0.000 0.000 0.288 229 I C 0.835 176.864 176.117 -0.147 0.000 1.321 229 I CA 0.920 62.075 61.300 -0.240 0.000 1.358 229 I CB -0.410 37.491 38.000 -0.166 0.000 1.038 229 I HN 0.357 nan 8.210 nan 0.000 0.516 230 D N -0.551 119.784 120.400 -0.109 0.000 2.514 230 D HA 0.055 4.695 4.640 0.000 0.000 0.249 230 D C 2.094 178.363 176.300 -0.051 0.000 1.036 230 D CA 0.469 54.433 54.000 -0.061 0.000 0.911 230 D CB 0.427 41.201 40.800 -0.044 0.000 1.145 230 D HN 0.087 nan 8.370 nan 0.000 0.495 231 S N 1.128 116.787 115.700 -0.068 0.000 2.383 231 S HA -0.030 4.440 4.470 0.000 0.000 0.227 231 S C 2.210 176.789 174.600 -0.034 0.000 1.026 231 S CA 0.561 58.729 58.200 -0.052 0.000 0.981 231 S CB -0.008 63.154 63.200 -0.064 0.000 0.818 231 S HN 0.230 nan 8.310 nan 0.000 0.472 232 I N 1.315 121.841 120.570 -0.072 0.000 2.252 232 I HA -0.154 4.016 4.170 0.000 0.000 0.245 232 I C 2.367 178.575 176.117 0.152 0.000 1.102 232 I CA 0.889 62.179 61.300 -0.017 0.000 1.385 232 I CB -0.460 37.340 38.000 -0.335 0.000 1.064 232 I HN 0.219 nan 8.210 nan 0.000 0.414 233 S N 0.138 115.871 115.700 0.057 0.000 2.356 233 S HA -0.218 4.252 4.470 0.000 0.000 0.223 233 S C 2.169 176.842 174.600 0.121 0.000 1.032 233 S CA 1.747 60.016 58.200 0.115 0.000 1.005 233 S CB -0.389 62.837 63.200 0.043 0.000 0.867 233 S HN 0.421 nan 8.310 nan 0.000 0.449 234 S N 1.183 116.911 115.700 0.046 0.000 2.402 234 S HA -0.023 4.447 4.470 0.000 0.000 0.233 234 S C 1.504 176.075 174.600 -0.047 0.000 1.030 234 S CA 0.916 59.117 58.200 0.002 0.000 1.003 234 S CB -0.442 62.747 63.200 -0.018 0.000 0.813 234 S HN 0.465 nan 8.310 nan 0.000 0.477 235 L N -0.169 121.006 121.223 -0.081 0.000 2.599 235 L HA 0.269 4.609 4.340 0.000 0.000 0.230 235 L C -0.221 176.173 176.870 -0.793 0.000 1.141 235 L CA 0.073 54.680 54.840 -0.388 0.000 0.877 235 L CB -0.265 41.535 42.059 -0.430 0.000 1.009 235 L HN 0.248 nan 8.230 nan 0.000 0.447 245 A N 2.203 125.069 122.820 0.076 0.000 2.240 245 A HA 0.462 4.782 4.320 0.000 0.000 0.292 245 A C -0.219 177.320 177.584 -0.076 0.000 1.121 245 A CA -0.105 51.963 52.037 0.051 0.000 0.851 245 A CB 0.203 19.202 19.000 -0.002 0.000 1.167 245 A HN 0.248 nan 8.150 nan 0.000 0.503 246 K N 0.997 121.263 120.400 -0.222 0.000 2.484 246 K HA 0.120 4.440 4.320 0.000 0.000 0.280 246 K C -2.073 174.190 176.600 -0.562 0.000 1.013 246 K CA -0.842 55.024 56.287 -0.703 0.000 1.029 246 K CB 0.167 32.422 32.500 -0.407 0.000 0.902 246 K HN 0.497 nan 8.250 nan 0.000 0.481 247 P HA 0.043 nan 4.420 nan 0.000 0.276 247 P C -0.523 176.616 177.300 -0.268 0.000 1.252 247 P CA -0.481 62.384 63.100 -0.392 0.000 0.802 247 P CB 0.776 32.260 31.700 -0.361 0.000 1.035 248 T N -1.027 113.441 114.554 -0.142 0.000 2.766 248 T HA 0.091 4.441 4.350 0.000 0.000 0.295 248 T C 1.350 176.033 174.700 -0.029 0.000 1.024 248 T CA -0.314 61.739 62.100 -0.079 0.000 1.018 248 T CB -0.086 68.759 68.868 -0.039 0.000 1.002 248 T HN 0.219 nan 8.240 nan 0.000 0.532 249 N N 0.906 119.613 118.700 0.012 0.000 2.018 249 N HA -0.109 4.630 4.740 0.000 0.000 0.196 249 N C 2.266 177.855 175.510 0.131 0.000 1.043 249 N CA 1.731 54.830 53.050 0.082 0.000 0.856 249 N CB -1.069 37.519 38.487 0.169 0.000 1.042 249 N HN 0.663 nan 8.380 nan 0.000 0.423 250 S N 0.799 116.548 115.700 0.083 0.000 2.370 250 S HA -0.113 4.357 4.470 0.000 0.000 0.226 250 S C 1.726 176.351 174.600 0.042 0.000 1.033 250 S CA 0.839 59.065 58.200 0.043 0.000 1.011 250 S CB -0.147 63.051 63.200 -0.003 0.000 0.852 250 S HN 0.341 nan 8.310 nan 0.000 0.457 251 E N 0.231 120.446 120.200 0.025 0.000 2.031 251 E HA -0.140 4.210 4.350 0.000 0.000 0.193 251 E C 1.826 178.426 176.600 -0.001 0.000 0.994 251 E CA 0.979 57.373 56.400 -0.009 0.000 0.800 251 E CB -0.243 29.429 29.700 -0.047 0.000 0.752 251 E HN 0.548 nan 8.360 nan 0.000 0.447 252 F N 1.325 121.208 119.950 -0.111 0.000 2.069 252 F HA -0.220 4.307 4.527 0.000 0.000 0.298 252 F C 2.273 178.072 175.800 -0.003 0.000 1.113 252 F CA 1.516 59.459 58.000 -0.094 0.000 1.214 252 F CB -0.279 38.658 39.000 -0.106 0.000 0.978 252 F HN -0.056 nan 8.300 nan 0.000 0.474 253 I N 0.323 121.039 120.570 0.244 0.000 2.208 253 I HA -0.348 3.822 4.170 0.000 0.000 0.245 253 I C 2.651 178.792 176.117 0.040 0.000 1.097 253 I CA 1.390 62.787 61.300 0.161 0.000 1.363 253 I CB -0.879 37.225 38.000 0.174 0.000 1.051 253 I HN 0.277 nan 8.210 nan 0.000 0.413 254 A N 0.082 122.914 122.820 0.019 0.000 1.930 254 A HA -0.188 4.132 4.320 0.000 0.000 0.217 254 A C 2.382 179.962 177.584 -0.006 0.000 1.175 254 A CA 1.374 53.414 52.037 0.005 0.000 0.627 254 A CB -0.513 18.484 19.000 -0.005 0.000 0.815 254 A HN 0.312 nan 8.150 nan 0.000 0.443 255 M N -0.739 118.828 119.600 -0.056 0.000 2.065 255 M HA -0.159 4.321 4.480 0.000 0.000 0.259 255 M C 2.272 178.635 176.300 0.106 0.000 1.069 255 M CA 2.152 57.436 55.300 -0.027 0.000 1.110 255 M CB -0.347 32.105 32.600 -0.246 0.000 1.328 255 M HN 0.416 nan 8.290 nan 0.000 0.405 256 V N -0.374 119.540 119.914 0.000 0.000 2.667 256 V HA -0.074 4.046 4.120 0.000 0.000 0.252 256 V C 2.074 178.212 176.094 0.072 0.000 1.065 256 V CA 1.756 64.098 62.300 0.070 0.000 1.083 256 V CB -0.629 31.171 31.823 -0.038 0.000 0.692 256 V HN 0.409 nan 8.190 nan 0.000 0.468 257 A N -0.051 122.814 122.820 0.076 0.000 1.897 257 A HA -0.177 4.143 4.320 0.000 0.000 0.215 257 A C 1.942 179.599 177.584 0.122 0.000 1.181 257 A CA 1.844 53.967 52.037 0.142 0.000 0.620 257 A CB -0.833 18.243 19.000 0.126 0.000 0.821 257 A HN 0.640 nan 8.150 nan 0.000 0.443 258 D N -0.431 120.009 120.400 0.068 0.000 2.117 258 D HA -0.177 4.463 4.640 0.000 0.000 0.197 258 D C 1.981 178.312 176.300 0.051 0.000 0.987 258 D CA 1.607 55.630 54.000 0.039 0.000 0.829 258 D CB -0.086 40.734 40.800 0.034 0.000 0.961 258 D HN 0.477 nan 8.370 nan 0.000 0.460 259 K N 0.061 120.505 120.400 0.073 0.000 2.009 259 K HA -0.153 4.167 4.320 0.000 0.000 0.210 259 K C 2.229 178.855 176.600 0.045 0.000 1.049 259 K CA 1.093 57.402 56.287 0.037 0.000 0.929 259 K CB -0.287 32.205 32.500 -0.014 0.000 0.714 259 K HN 0.211 nan 8.250 nan 0.000 0.440 260 L N 0.446 121.719 121.223 0.085 0.000 2.131 260 L HA -0.157 4.183 4.340 0.000 0.000 0.210 260 L C 2.729 179.726 176.870 0.213 0.000 1.092 260 L CA 1.152 56.074 54.840 0.136 0.000 0.759 260 L CB -0.306 41.819 42.059 0.109 0.000 0.903 260 L HN 0.225 nan 8.230 nan 0.000 0.435 261 R N -0.674 119.908 120.500 0.136 0.000 2.062 261 R HA -0.097 4.243 4.340 0.000 0.000 0.229 261 R C 2.129 178.369 176.300 -0.100 0.000 1.128 261 R CA 0.815 56.846 56.100 -0.115 0.000 0.960 261 R CB -0.308 29.838 30.300 -0.257 0.000 0.855 261 R HN 0.151 nan 8.270 nan 0.000 0.432 262 L N 1.665 122.876 121.223 -0.019 0.000 2.187 262 L HA -0.142 4.198 4.340 0.000 0.000 0.213 262 L C 1.768 178.676 176.870 0.063 0.000 1.100 262 L CA 1.539 56.385 54.840 0.010 0.000 0.765 262 L CB -0.733 41.334 42.059 0.015 0.000 0.904 262 L HN 0.188 nan 8.230 nan 0.000 0.437 263 E N -1.544 118.715 120.200 0.098 0.000 2.492 263 E HA -0.155 4.195 4.350 0.000 0.000 0.204 263 E C 0.312 177.108 176.600 0.326 0.000 1.073 263 E CA 0.332 56.839 56.400 0.178 0.000 0.887 263 E CB 0.015 29.827 29.700 0.187 0.000 0.813 263 E HN 0.618 nan 8.360 nan 0.000 0.562 264 H N 0.000 119.096 119.070 0.043 0.000 2.539 264 H HA 0.000 4.556 4.556 0.000 0.000 0.296 264 H CA 0.000 56.069 56.048 0.034 0.000 1.023 264 H CB 0.000 29.788 29.762 0.044 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496