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 1fbu_1_B DATA FIRST_RESID 195 DATA SEQUENCE PAFVNKLWSM VNDKSNEKFI HWSTSGESIV VPNRERFVQE VLPKYFKHSN DATA SEQUENCE FASFVRQLNM YGWHKVQDVK SGSMLSNNDS RWEFENERHA 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 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P C 0.000 177.331 177.300 0.052 0.000 1.155 195 P CA 0.000 63.157 63.100 0.095 0.000 0.800 195 P CB 0.000 31.782 31.700 0.136 0.000 0.726 196 A N 0.475 123.353 122.820 0.097 0.000 1.933 196 A HA -0.144 4.177 4.320 0.001 0.000 0.218 196 A C 1.739 179.377 177.584 0.089 0.000 1.175 196 A CA 1.877 53.966 52.037 0.087 0.000 0.628 196 A CB -0.772 18.298 19.000 0.116 0.000 0.814 196 A HN 0.578 nan 8.150 nan 0.000 0.444 197 F N 0.871 120.815 119.950 -0.011 0.000 2.075 197 F HA -0.170 4.358 4.527 0.001 0.000 0.297 197 F C 2.259 177.934 175.800 -0.208 0.000 1.113 197 F CA 2.048 60.042 58.000 -0.010 0.000 1.218 197 F CB -0.475 38.487 39.000 -0.063 0.000 0.984 197 F HN 0.029 nan 8.300 nan 0.000 0.472 198 V N 0.753 120.416 119.914 -0.419 0.000 2.324 198 V HA -0.381 3.740 4.120 0.001 0.000 0.250 198 V C 2.066 177.861 176.094 -0.499 0.000 1.060 198 V CA 2.412 64.357 62.300 -0.591 0.000 1.042 198 V CB -1.100 30.521 31.823 -0.337 0.000 0.650 198 V HN 0.355 nan 8.190 nan 0.000 0.450 199 N N -0.215 118.362 118.700 -0.205 0.000 2.166 199 N HA -0.142 4.599 4.740 0.001 0.000 0.186 199 N C 1.826 177.235 175.510 -0.167 0.000 1.019 199 N CA 1.205 54.212 53.050 -0.072 0.000 0.856 199 N CB -0.197 38.286 38.487 -0.006 0.000 0.993 199 N HN 0.481 nan 8.380 nan 0.000 0.426 200 K N -0.133 120.101 120.400 -0.277 0.000 2.103 200 K HA -0.063 4.258 4.320 0.001 0.000 0.204 200 K C 1.732 178.025 176.600 -0.511 0.000 1.052 200 K CA 0.513 56.589 56.287 -0.352 0.000 0.945 200 K CB -0.163 32.060 32.500 -0.461 0.000 0.722 200 K HN 0.102 nan 8.250 nan 0.000 0.443 201 L N 0.210 121.010 121.223 -0.704 0.000 2.017 201 L HA -0.148 4.193 4.340 0.001 0.000 0.208 201 L C 1.711 178.198 176.870 -0.638 0.000 1.073 201 L CA 1.793 56.128 54.840 -0.842 0.000 0.745 201 L CB -0.474 40.788 42.059 -1.328 0.000 0.894 201 L HN 0.259 nan 8.230 nan 0.000 0.432 202 W N -0.521 120.624 121.300 -0.258 0.000 2.418 202 W HA -0.140 4.521 4.660 0.002 0.000 0.292 202 W C 2.817 179.249 176.519 -0.144 0.000 1.213 202 W CA 0.710 57.966 57.345 -0.149 0.000 1.283 202 W CB -0.603 28.825 29.460 -0.053 0.000 1.119 202 W HN 0.369 nan 8.180 nan 0.000 0.542 203 S N 0.035 115.743 115.700 0.013 0.000 2.442 203 S HA -0.221 4.250 4.470 0.001 0.000 0.236 203 S C 1.699 176.200 174.600 -0.166 0.000 1.007 203 S CA 1.318 59.514 58.200 -0.006 0.000 0.965 203 S CB -0.484 62.738 63.200 0.037 0.000 0.773 203 S HN 0.388 nan 8.310 nan 0.000 0.504 204 M N 1.054 120.365 119.600 -0.483 0.000 2.171 204 M HA 0.070 4.551 4.480 0.001 0.000 0.260 204 M C 1.946 178.113 176.300 -0.223 0.000 1.087 204 M CA 1.334 56.213 55.300 -0.701 0.000 1.154 204 M CB -0.165 31.867 32.600 -0.947 0.000 1.331 204 M HN 0.235 nan 8.290 nan 0.000 0.431 205 V N 1.452 121.274 119.914 -0.153 0.000 2.427 205 V HA -0.208 3.913 4.120 0.001 0.000 0.248 205 V C 1.413 177.567 176.094 0.100 0.000 1.051 205 V CA 1.533 63.793 62.300 -0.067 0.000 1.048 205 V CB -0.962 30.751 31.823 -0.183 0.000 0.666 205 V HN 0.522 nan 8.190 nan 0.000 0.456 206 N N 0.107 118.919 118.700 0.186 0.000 2.314 206 N HA 0.037 4.778 4.740 0.001 0.000 0.200 206 N C 0.152 175.749 175.510 0.145 0.000 1.135 206 N CA 0.195 53.379 53.050 0.223 0.000 0.835 206 N CB -0.010 38.620 38.487 0.239 0.000 0.989 206 N HN 0.441 nan 8.380 nan 0.000 0.478 207 D N 0.831 121.300 120.400 0.115 0.000 2.373 207 D HA 0.090 4.730 4.640 0.001 0.000 0.227 207 D C 0.860 177.228 176.300 0.114 0.000 1.091 207 D CA -0.288 53.778 54.000 0.109 0.000 0.840 207 D CB 1.156 42.031 40.800 0.124 0.000 1.060 207 D HN -0.104 nan 8.370 nan 0.000 0.502 208 K N 1.761 122.220 120.400 0.099 0.000 2.360 208 K HA -0.146 4.175 4.320 0.001 0.000 0.201 208 K C 1.539 178.191 176.600 0.087 0.000 1.046 208 K CA 1.129 57.469 56.287 0.088 0.000 0.940 208 K CB 0.190 32.728 32.500 0.064 0.000 0.748 208 K HN 0.411 nan 8.250 nan 0.000 0.465 209 S N 0.065 115.825 115.700 0.100 0.000 2.481 209 S HA -0.022 4.449 4.470 0.001 0.000 0.231 209 S C 1.095 175.790 174.600 0.159 0.000 0.996 209 S CA 0.583 58.848 58.200 0.109 0.000 0.942 209 S CB -0.024 63.238 63.200 0.105 0.000 0.768 209 S HN 0.289 nan 8.310 nan 0.000 0.520 210 N N 1.236 120.046 118.700 0.182 0.000 2.230 210 N HA 0.111 4.852 4.740 0.001 0.000 0.202 210 N C 1.262 176.897 175.510 0.210 0.000 1.119 210 N CA 0.554 53.766 53.050 0.270 0.000 0.851 210 N CB 0.122 38.760 38.487 0.252 0.000 0.990 210 N HN 0.592 nan 8.380 nan 0.000 0.497 211 E N 2.243 122.516 120.200 0.122 0.000 2.136 211 E HA -0.219 4.132 4.350 0.001 0.000 0.202 211 E C 1.315 177.949 176.600 0.057 0.000 1.019 211 E CA 1.637 58.093 56.400 0.093 0.000 0.819 211 E CB 0.103 29.817 29.700 0.023 0.000 0.739 211 E HN 0.019 nan 8.360 nan 0.000 0.458 212 K N -0.778 119.514 120.400 -0.181 0.000 2.283 212 K HA -0.084 4.236 4.320 0.001 0.000 0.202 212 K C 1.594 177.908 176.600 -0.476 0.000 1.048 212 K CA 0.968 56.997 56.287 -0.430 0.000 0.948 212 K CB -0.128 31.876 32.500 -0.827 0.000 0.742 212 K HN 0.305 nan 8.250 nan 0.000 0.458 213 F N -0.521 119.526 119.950 0.162 0.000 2.694 213 F HA 0.350 4.878 4.527 0.001 0.000 0.292 213 F C 0.807 176.673 175.800 0.110 0.000 1.121 213 F CA -0.380 57.718 58.000 0.165 0.000 1.352 213 F CB 0.720 39.850 39.000 0.216 0.000 1.107 213 F HN -0.196 nan 8.300 nan 0.000 0.597 214 I N 0.452 121.147 120.570 0.208 0.000 2.715 214 I HA 0.339 4.510 4.170 0.001 0.000 0.288 214 I C -1.668 174.457 176.117 0.014 0.000 1.371 214 I CA -0.497 60.794 61.300 -0.015 0.000 1.056 214 I CB 1.394 39.389 38.000 -0.008 0.000 1.339 214 I HN 0.230 nan 8.210 nan 0.000 0.425 215 H N 2.951 122.006 119.070 -0.025 0.000 3.003 215 H HA 0.457 5.014 4.556 0.001 0.000 0.327 215 H C -2.127 173.204 175.328 0.004 0.000 1.353 215 H CA -1.104 54.942 56.048 -0.003 0.000 1.142 215 H CB 0.405 30.209 29.762 0.071 0.000 1.864 215 H HN 0.483 nan 8.280 nan 0.000 0.529 216 W N 1.940 123.406 121.300 0.277 0.000 2.181 216 W HA 0.358 5.019 4.660 0.002 0.000 0.335 216 W C 0.589 177.299 176.519 0.319 0.000 1.310 216 W CA 0.352 57.830 57.345 0.222 0.000 1.226 216 W CB 0.829 30.383 29.460 0.156 0.000 1.155 216 W HN 0.751 nan 8.180 nan 0.000 0.565 217 S N 0.820 116.817 115.700 0.496 0.000 2.585 217 S HA 0.104 4.575 4.470 0.001 0.000 0.273 217 S C 0.831 175.602 174.600 0.284 0.000 1.339 217 S CA -0.236 58.184 58.200 0.367 0.000 1.028 217 S CB 1.326 64.686 63.200 0.267 0.000 0.906 217 S HN 0.529 nan 8.310 nan 0.000 0.528 218 T N 1.569 116.245 114.554 0.203 0.000 2.812 218 T HA 0.028 4.379 4.350 0.001 0.000 0.264 218 T C 0.933 175.696 174.700 0.104 0.000 1.042 218 T CA 1.329 63.501 62.100 0.120 0.000 1.140 218 T CB -0.441 68.474 68.868 0.078 0.000 0.870 218 T HN 0.910 nan 8.240 nan 0.000 0.445 219 S N 0.242 116.010 115.700 0.112 0.000 2.473 219 S HA 0.698 5.169 4.470 0.001 0.000 0.307 219 S C 0.181 174.852 174.600 0.119 0.000 1.094 219 S CA -0.190 58.066 58.200 0.093 0.000 1.070 219 S CB 1.792 65.035 63.200 0.072 0.000 1.019 219 S HN 0.806 nan 8.310 nan 0.000 0.480 220 G N 2.307 111.175 108.800 0.112 0.000 2.610 220 G HA2 -0.041 3.920 3.960 0.001 0.000 0.304 220 G HA3 -0.041 3.920 3.960 0.001 0.000 0.304 220 G C -0.941 174.068 174.900 0.181 0.000 1.309 220 G CA -0.584 44.598 45.100 0.137 0.000 0.906 220 G HN 0.811 nan 8.290 nan 0.000 0.521 221 E N 0.341 120.680 120.200 0.232 0.000 3.896 221 E HA 0.473 4.823 4.350 0.001 0.000 0.217 221 E C 0.186 177.098 176.600 0.520 0.000 1.150 221 E CA 0.140 56.730 56.400 0.317 0.000 1.338 221 E CB 0.822 30.648 29.700 0.211 0.000 1.242 221 E HN 0.809 nan 8.360 nan 0.000 0.435 222 S N -0.177 115.837 115.700 0.522 0.000 2.671 222 S HA 0.637 5.108 4.470 0.001 0.000 0.299 222 S C -0.188 174.645 174.600 0.388 0.000 1.116 222 S CA -0.859 57.658 58.200 0.527 0.000 0.912 222 S CB 1.485 64.897 63.200 0.353 0.000 1.130 222 S HN 0.179 nan 8.310 nan 0.000 0.501 223 I N 1.539 122.223 120.570 0.191 0.000 2.354 223 I HA 0.471 4.641 4.170 0.001 0.000 0.292 223 I C -1.057 175.065 176.117 0.010 0.000 0.989 223 I CA -0.937 60.288 61.300 -0.125 0.000 1.188 223 I CB 1.827 39.548 38.000 -0.466 0.000 1.342 223 I HN 0.388 nan 8.210 nan 0.000 0.457 224 V N 7.176 127.008 119.914 -0.136 0.000 2.459 224 V HA 0.356 4.477 4.120 0.001 0.000 0.295 224 V C -0.149 175.786 176.094 -0.266 0.000 1.029 224 V CA -0.680 61.512 62.300 -0.181 0.000 0.874 224 V CB 2.166 33.842 31.823 -0.245 0.000 0.985 224 V HN 0.376 nan 8.190 nan 0.000 0.438 225 V N 7.514 127.361 119.914 -0.110 0.000 2.284 225 V HA 0.248 4.368 4.120 0.001 0.000 0.274 225 V C -1.656 174.427 176.094 -0.018 0.000 1.023 225 V CA -1.264 60.967 62.300 -0.116 0.000 0.808 225 V CB 1.438 33.186 31.823 -0.126 0.000 1.035 225 V HN 0.741 nan 8.190 nan 0.000 0.445 226 P HA -0.109 nan 4.420 nan 0.000 0.216 226 P C 0.471 177.817 177.300 0.077 0.000 1.150 226 P CA 1.252 64.377 63.100 0.041 0.000 0.837 226 P CB 0.241 31.980 31.700 0.064 0.000 0.786 227 N N -1.589 117.171 118.700 0.100 0.000 2.558 227 N HA 0.077 4.818 4.740 0.001 0.000 0.285 227 N C 0.690 176.238 175.510 0.062 0.000 1.112 227 N CA -0.370 52.738 53.050 0.096 0.000 0.857 227 N CB 0.993 39.553 38.487 0.122 0.000 1.376 227 N HN -0.248 nan 8.380 nan 0.000 0.526 228 R N 2.639 123.106 120.500 -0.055 0.000 2.094 228 R HA -0.198 4.143 4.340 0.001 0.000 0.239 228 R C 0.548 176.731 176.300 -0.195 0.000 1.137 228 R CA 2.104 58.008 56.100 -0.325 0.000 0.943 228 R CB 0.208 30.106 30.300 -0.670 0.000 0.850 228 R HN 0.466 nan 8.270 nan 0.000 0.433 229 E N 0.011 120.141 120.200 -0.117 0.000 2.058 229 E HA -0.160 4.191 4.350 0.001 0.000 0.194 229 E C 2.169 178.744 176.600 -0.042 0.000 0.997 229 E CA 1.321 57.675 56.400 -0.077 0.000 0.801 229 E CB -0.101 29.576 29.700 -0.038 0.000 0.746 229 E HN 0.251 nan 8.360 nan 0.000 0.450 230 R N -0.245 120.269 120.500 0.024 0.000 2.096 230 R HA -0.094 4.246 4.340 0.001 0.000 0.235 230 R C 2.320 178.567 176.300 -0.089 0.000 1.127 230 R CA 0.940 57.053 56.100 0.023 0.000 0.968 230 R CB -0.890 29.546 30.300 0.227 0.000 0.861 230 R HN 0.284 nan 8.270 nan 0.000 0.440 231 F N 1.314 121.196 119.950 -0.113 0.000 2.102 231 F HA -0.172 4.355 4.527 0.001 0.000 0.298 231 F C 2.116 177.798 175.800 -0.196 0.000 1.105 231 F CA 1.149 59.061 58.000 -0.146 0.000 1.239 231 F CB -0.327 38.637 39.000 -0.061 0.000 0.991 231 F HN -0.280 nan 8.300 nan 0.000 0.474 232 V N 0.531 120.309 119.914 -0.228 0.000 2.515 232 V HA -0.292 3.828 4.120 0.001 0.000 0.250 232 V C 2.189 178.114 176.094 -0.282 0.000 1.058 232 V CA 2.247 64.375 62.300 -0.287 0.000 1.064 232 V CB -0.733 31.024 31.823 -0.109 0.000 0.675 232 V HN 0.446 nan 8.190 nan 0.000 0.461 233 Q N -0.927 118.727 119.800 -0.244 0.000 2.163 233 Q HA -0.084 4.257 4.340 0.001 0.000 0.198 233 Q C 2.139 177.961 176.000 -0.296 0.000 0.954 233 Q CA 1.026 56.697 55.803 -0.220 0.000 0.851 233 Q CB 0.024 28.666 28.738 -0.161 0.000 0.928 233 Q HN 0.567 nan 8.270 nan 0.000 0.459 234 E N -0.325 119.608 120.200 -0.446 0.000 2.201 234 E HA 0.013 4.363 4.350 0.001 0.000 0.193 234 E C 1.927 178.245 176.600 -0.471 0.000 0.957 234 E CA 0.642 56.719 56.400 -0.539 0.000 0.858 234 E CB 0.593 29.679 29.700 -1.024 0.000 0.816 234 E HN 0.118 nan 8.360 nan 0.000 0.475 235 V N 0.905 120.504 119.914 -0.526 0.000 2.806 235 V HA -0.045 4.076 4.120 0.001 0.000 0.239 235 V C 2.231 178.111 176.094 -0.357 0.000 1.113 235 V CA 0.306 62.392 62.300 -0.357 0.000 1.137 235 V CB -0.225 31.441 31.823 -0.262 0.000 0.865 235 V HN 0.080 nan 8.190 nan 0.000 0.482 236 L N 1.359 122.169 121.223 -0.689 0.000 2.021 236 L HA -0.124 4.217 4.340 0.001 0.000 0.215 236 L C -0.285 176.484 176.870 -0.167 0.000 1.074 236 L CA 2.717 57.282 54.840 -0.458 0.000 0.760 236 L CB -1.604 40.129 42.059 -0.543 0.000 0.889 236 L HN 0.263 nan 8.230 nan 0.000 0.433 237 P HA -0.174 nan 4.420 nan 0.000 0.218 237 P C 1.324 178.484 177.300 -0.234 0.000 1.148 237 P CA 1.530 64.520 63.100 -0.183 0.000 0.822 237 P CB -0.037 31.549 31.700 -0.190 0.000 0.784 238 K N -1.926 118.294 120.400 -0.299 0.000 2.148 238 K HA -0.114 4.207 4.320 0.001 0.000 0.204 238 K C 1.512 177.670 176.600 -0.738 0.000 1.050 238 K CA 1.380 57.362 56.287 -0.509 0.000 0.942 238 K CB -0.271 31.855 32.500 -0.624 0.000 0.724 238 K HN 0.298 nan 8.250 nan 0.000 0.446 239 Y N -1.711 118.379 120.300 -0.349 0.000 2.581 239 Y HA 0.190 4.741 4.550 0.001 0.000 0.271 239 Y C 0.213 175.643 175.900 -0.783 0.000 1.100 239 Y CA -0.335 57.408 58.100 -0.594 0.000 1.281 239 Y CB 0.681 38.685 38.460 -0.759 0.000 1.237 239 Y HN -0.187 nan 8.280 nan 0.000 0.514 240 F N 2.185 122.136 119.950 0.002 0.000 2.434 240 F HA 0.380 4.908 4.527 0.001 0.000 0.367 240 F C -0.374 175.379 175.800 -0.078 0.000 1.093 240 F CA -1.680 56.319 58.000 -0.003 0.000 1.085 240 F CB 0.758 39.792 39.000 0.056 0.000 1.322 240 F HN -0.357 nan 8.300 nan 0.000 0.452 241 K N 2.039 122.441 120.400 0.003 0.000 2.350 241 K HA 0.188 4.509 4.320 0.001 0.000 0.279 241 K C 0.312 176.859 176.600 -0.088 0.000 1.027 241 K CA -0.258 55.918 56.287 -0.185 0.000 0.969 241 K CB -0.016 32.286 32.500 -0.329 0.000 0.954 241 K HN 0.810 nan 8.250 nan 0.000 0.474 242 H N -1.494 117.592 119.070 0.028 0.000 2.839 242 H HA -0.156 4.401 4.556 0.001 0.000 0.298 242 H C -0.217 175.135 175.328 0.039 0.000 1.224 242 H CA 0.678 56.741 56.048 0.025 0.000 1.144 242 H CB -0.936 28.839 29.762 0.022 0.000 1.372 242 H HN 0.541 nan 8.280 nan 0.000 0.408 243 S N 0.320 116.100 115.700 0.133 0.000 2.607 243 S HA 0.565 5.036 4.470 0.001 0.000 0.303 243 S C -0.084 174.552 174.600 0.061 0.000 1.086 243 S CA -0.441 57.816 58.200 0.096 0.000 0.995 243 S CB 1.245 64.512 63.200 0.112 0.000 1.084 243 S HN 0.516 nan 8.310 nan 0.000 0.507 244 N N 1.032 119.765 118.700 0.054 0.000 2.653 244 N HA 0.411 5.151 4.740 0.001 0.000 0.294 244 N C 0.242 175.828 175.510 0.127 0.000 1.305 244 N CA -0.881 52.214 53.050 0.076 0.000 0.827 244 N CB -0.237 38.292 38.487 0.070 0.000 1.415 244 N HN 0.421 nan 8.380 nan 0.000 0.546 245 F N 0.200 120.149 119.950 -0.002 0.000 2.134 245 F HA 0.071 4.599 4.527 0.001 0.000 0.299 245 F C 2.239 178.052 175.800 0.022 0.000 1.097 245 F CA 1.845 59.859 58.000 0.024 0.000 1.264 245 F CB -0.710 38.254 39.000 -0.060 0.000 1.001 245 F HN 0.669 nan 8.300 nan 0.000 0.479 246 A N -1.171 121.657 122.820 0.013 0.000 1.902 246 A HA -0.216 4.104 4.320 0.001 0.000 0.217 246 A C 2.390 179.891 177.584 -0.139 0.000 1.181 246 A CA 1.978 53.966 52.037 -0.082 0.000 0.623 246 A CB -1.412 17.596 19.000 0.013 0.000 0.818 246 A HN 0.428 nan 8.150 nan 0.000 0.443 247 S N -1.627 114.020 115.700 -0.088 0.000 2.382 247 S HA -0.149 4.322 4.470 0.001 0.000 0.228 247 S C 1.755 176.228 174.600 -0.212 0.000 1.027 247 S CA 1.556 59.682 58.200 -0.124 0.000 0.991 247 S CB -0.518 62.642 63.200 -0.067 0.000 0.823 247 S HN 0.586 nan 8.310 nan 0.000 0.469 248 F N 2.171 121.910 119.950 -0.351 0.000 2.102 248 F HA -0.018 4.509 4.527 0.001 0.000 0.298 248 F C 2.081 177.592 175.800 -0.481 0.000 1.105 248 F CA 1.476 59.223 58.000 -0.421 0.000 1.239 248 F CB -0.727 38.090 39.000 -0.304 0.000 0.991 248 F HN 0.063 nan 8.300 nan 0.000 0.474 249 V N 1.226 120.760 119.914 -0.632 0.000 2.407 249 V HA -0.280 3.841 4.120 0.001 0.000 0.248 249 V C 2.585 178.402 176.094 -0.462 0.000 1.055 249 V CA 2.142 64.052 62.300 -0.650 0.000 1.049 249 V CB -0.883 30.645 31.823 -0.491 0.000 0.662 249 V HN 0.360 nan 8.190 nan 0.000 0.455 250 R N -0.157 120.121 120.500 -0.370 0.000 2.096 250 R HA -0.180 4.161 4.340 0.001 0.000 0.235 250 R C 2.334 178.381 176.300 -0.421 0.000 1.127 250 R CA 1.586 57.508 56.100 -0.297 0.000 0.968 250 R CB -0.156 30.010 30.300 -0.223 0.000 0.861 250 R HN 0.543 nan 8.270 nan 0.000 0.440 251 Q N 0.400 119.819 119.800 -0.636 0.000 2.083 251 Q HA -0.131 4.210 4.340 0.001 0.000 0.198 251 Q C 2.358 177.885 176.000 -0.788 0.000 0.969 251 Q CA 1.223 56.468 55.803 -0.929 0.000 0.838 251 Q CB -0.102 27.603 28.738 -1.722 0.000 0.900 251 Q HN 0.423 nan 8.270 nan 0.000 0.436 252 L N 0.961 121.732 121.223 -0.754 0.000 2.042 252 L HA -0.247 4.094 4.340 0.001 0.000 0.210 252 L C 2.016 178.751 176.870 -0.224 0.000 1.076 252 L CA 1.321 55.904 54.840 -0.428 0.000 0.749 252 L CB -0.564 41.022 42.059 -0.788 0.000 0.893 252 L HN 0.338 nan 8.230 nan 0.000 0.432 253 N N -0.461 118.063 118.700 -0.293 0.000 2.166 253 N HA -0.187 4.554 4.740 0.001 0.000 0.186 253 N C 1.908 177.286 175.510 -0.220 0.000 1.019 253 N CA 1.035 53.947 53.050 -0.230 0.000 0.856 253 N CB -0.102 38.345 38.487 -0.067 0.000 0.993 253 N HN 0.351 nan 8.380 nan 0.000 0.426 254 M N -0.274 119.135 119.600 -0.319 0.000 2.279 254 M HA -0.141 4.339 4.480 0.001 0.000 0.264 254 M C 0.485 176.440 176.300 -0.575 0.000 1.062 254 M CA 1.362 56.382 55.300 -0.467 0.000 1.099 254 M CB 0.020 32.214 32.600 -0.677 0.000 1.394 254 M HN 0.202 nan 8.290 nan 0.000 0.426 255 Y N -0.399 119.855 120.300 -0.077 0.000 2.625 255 Y HA 0.355 4.905 4.550 0.001 0.000 0.285 255 Y C 1.418 177.323 175.900 0.008 0.000 1.168 255 Y CA 0.167 58.291 58.100 0.040 0.000 1.250 255 Y CB -0.130 38.430 38.460 0.167 0.000 1.130 255 Y HN 0.406 nan 8.280 nan 0.000 0.526 256 G N -1.406 107.354 108.800 -0.066 0.000 2.176 256 G HA2 -0.294 3.667 3.960 0.001 0.000 0.253 256 G HA3 -0.294 3.667 3.960 0.001 0.000 0.253 256 G C -0.230 174.382 174.900 -0.481 0.000 0.979 256 G CA -0.401 44.571 45.100 -0.213 0.000 0.641 256 G HN 0.330 nan 8.290 nan 0.000 0.530 257 W N 1.819 122.903 121.300 -0.360 0.000 2.338 257 W HA 0.756 5.417 4.660 0.001 0.000 0.307 257 W C 0.577 176.825 176.519 -0.452 0.000 1.167 257 W CA -0.446 56.734 57.345 -0.275 0.000 1.208 257 W CB 0.717 30.049 29.460 -0.212 0.000 1.228 257 W HN 0.117 nan 8.180 nan 0.000 0.499 258 H N 1.475 120.780 119.070 0.392 0.000 2.747 258 H HA 0.257 4.814 4.556 0.001 0.000 0.371 258 H C -0.528 175.055 175.328 0.425 0.000 1.161 258 H CA -1.371 54.887 56.048 0.350 0.000 1.167 258 H CB 1.986 31.849 29.762 0.168 0.000 1.732 258 H HN 0.265 nan 8.280 nan 0.000 0.544 259 K N 1.712 122.391 120.400 0.465 0.000 2.451 259 K HA 0.141 4.462 4.320 0.001 0.000 0.280 259 K C -0.357 176.262 176.600 0.033 0.000 1.020 259 K CA -0.262 56.091 56.287 0.110 0.000 1.008 259 K CB 0.458 32.949 32.500 -0.016 0.000 0.917 259 K HN 0.224 nan 8.250 nan 0.000 0.478 260 V N 5.393 125.272 119.914 -0.058 0.000 2.775 260 V HA -0.023 4.098 4.120 0.001 0.000 0.299 260 V C 0.273 176.314 176.094 -0.088 0.000 1.062 260 V CA -0.544 61.738 62.300 -0.029 0.000 1.063 260 V CB 1.319 33.133 31.823 -0.016 0.000 0.994 260 V HN 0.848 nan 8.190 nan 0.000 0.483 261 Q N 3.072 122.841 119.800 -0.052 0.000 2.255 261 Q HA 0.087 4.427 4.340 0.001 0.000 0.280 261 Q C -0.521 175.429 176.000 -0.082 0.000 1.068 261 Q CA -0.103 55.659 55.803 -0.068 0.000 0.911 261 Q CB 0.024 28.739 28.738 -0.039 0.000 1.157 261 Q HN 0.634 nan 8.270 nan 0.000 0.380 262 D N 2.442 122.774 120.400 -0.113 0.000 2.425 262 D HA 0.050 4.691 4.640 0.001 0.000 0.247 262 D C -0.206 176.053 176.300 -0.068 0.000 1.147 262 D CA -0.118 53.816 54.000 -0.110 0.000 0.879 262 D CB 1.652 42.367 40.800 -0.140 0.000 1.179 262 D HN 0.396 nan 8.370 nan 0.000 0.456 263 V N 3.194 123.076 119.914 -0.053 0.000 2.461 263 V HA 0.061 4.182 4.120 0.001 0.000 0.275 263 V C 0.052 176.126 176.094 -0.033 0.000 1.047 263 V CA -0.543 61.737 62.300 -0.034 0.000 0.955 263 V CB 0.493 32.303 31.823 -0.021 0.000 0.988 263 V HN 0.332 nan 8.190 nan 0.000 0.471 264 K N 5.185 125.568 120.400 -0.028 0.000 2.349 264 K HA 0.343 4.663 4.320 0.001 0.000 0.288 264 K C -0.020 176.570 176.600 -0.017 0.000 1.058 264 K CA -0.019 56.253 56.287 -0.024 0.000 0.953 264 K CB 0.856 33.343 32.500 -0.022 0.000 0.997 264 K HN 0.719 nan 8.250 nan 0.000 0.477 265 S N 1.661 117.352 115.700 -0.015 0.000 2.525 265 S HA 0.519 4.990 4.470 0.001 0.000 0.278 265 S C 0.533 175.129 174.600 -0.007 0.000 1.234 265 S CA -0.194 58.000 58.200 -0.009 0.000 1.058 265 S CB 1.471 64.666 63.200 -0.008 0.000 0.983 265 S HN 0.939 nan 8.310 nan 0.000 0.495 266 G N 2.484 111.282 108.800 -0.004 0.000 2.633 266 G HA2 -0.300 3.661 3.960 0.001 0.000 0.263 266 G HA3 -0.300 3.661 3.960 0.001 0.000 0.263 266 G C 0.951 175.849 174.900 -0.003 0.000 1.310 266 G CA 0.145 45.244 45.100 -0.003 0.000 0.914 266 G HN 1.295 nan 8.290 nan 0.000 0.569 267 S N -1.210 114.489 115.700 -0.002 0.000 2.481 267 S HA 0.072 4.543 4.470 0.001 0.000 0.231 267 S C 2.010 176.608 174.600 -0.003 0.000 0.996 267 S CA 1.883 60.082 58.200 -0.002 0.000 0.942 267 S CB 0.037 63.236 63.200 -0.001 0.000 0.768 267 S HN 0.501 nan 8.310 nan 0.000 0.520 268 M N 0.869 120.467 119.600 -0.003 0.000 2.502 268 M HA 0.395 4.876 4.480 0.001 0.000 0.243 268 M C 0.430 176.727 176.300 -0.006 0.000 1.130 268 M CA 0.121 55.419 55.300 -0.003 0.000 1.055 268 M CB -0.975 31.624 32.600 -0.002 0.000 1.457 268 M HN 0.323 nan 8.290 nan 0.000 0.488 269 L N 1.344 122.563 121.223 -0.007 0.000 3.678 269 L HA -0.227 4.114 4.340 0.001 0.000 0.425 269 L C 0.385 177.247 176.870 -0.014 0.000 1.240 269 L CA 0.042 54.876 54.840 -0.011 0.000 0.876 269 L CB -2.402 39.651 42.059 -0.011 0.000 1.766 269 L HN 0.423 nan 8.230 nan 0.000 0.917 270 S N -0.806 114.886 115.700 -0.012 0.000 2.617 270 S HA 0.617 5.088 4.470 0.001 0.000 0.269 270 S C -0.104 174.483 174.600 -0.022 0.000 1.292 270 S CA -0.477 57.715 58.200 -0.014 0.000 1.010 270 S CB 2.641 65.837 63.200 -0.008 0.000 0.944 270 S HN 0.395 nan 8.310 nan 0.000 0.536 271 N N 0.617 119.301 118.700 -0.026 0.000 2.287 271 N HA 0.275 5.015 4.740 0.001 0.000 0.289 271 N C -1.832 173.658 175.510 -0.033 0.000 1.066 271 N CA -0.475 52.550 53.050 -0.042 0.000 0.841 271 N CB 1.565 40.013 38.487 -0.066 0.000 1.599 271 N HN 0.674 nan 8.380 nan 0.000 0.476 272 N N 2.201 120.882 118.700 -0.032 0.000 2.402 272 N HA 0.061 4.802 4.740 0.001 0.000 0.252 272 N C 0.105 175.604 175.510 -0.019 0.000 1.118 272 N CA 0.082 53.125 53.050 -0.011 0.000 0.945 272 N CB 0.849 39.337 38.487 0.002 0.000 1.147 272 N HN 0.692 nan 8.380 nan 0.000 0.495 273 D N 1.680 122.082 120.400 0.004 0.000 2.309 273 D HA -0.044 4.596 4.640 0.001 0.000 0.212 273 D C 0.764 177.159 176.300 0.158 0.000 0.968 273 D CA 1.092 55.110 54.000 0.029 0.000 0.882 273 D CB 0.413 41.253 40.800 0.067 0.000 0.918 273 D HN 0.443 nan 8.370 nan 0.000 0.503 274 S N -0.826 114.956 115.700 0.137 0.000 2.562 274 S HA 0.046 4.517 4.470 0.001 0.000 0.221 274 S C 0.902 175.649 174.600 0.244 0.000 0.975 274 S CA -0.259 58.050 58.200 0.182 0.000 0.918 274 S CB 0.145 63.395 63.200 0.083 0.000 0.772 274 S HN 0.210 nan 8.310 nan 0.000 0.531 275 R N 0.584 121.182 120.500 0.163 0.000 2.229 275 R HA 0.267 4.608 4.340 0.001 0.000 0.328 275 R C -1.968 174.384 176.300 0.088 0.000 1.009 275 R CA -0.436 55.738 56.100 0.123 0.000 0.864 275 R CB 0.503 30.817 30.300 0.024 0.000 1.085 275 R HN 0.113 nan 8.270 nan 0.000 0.453 276 W N 2.888 124.111 121.300 -0.129 0.000 2.656 276 W HA 0.352 5.012 4.660 0.001 0.000 0.327 276 W C -0.421 175.856 176.519 -0.404 0.000 1.041 276 W CA -0.540 56.648 57.345 -0.261 0.000 1.229 276 W CB 1.721 31.087 29.460 -0.157 0.000 1.397 276 W HN 0.492 nan 8.180 nan 0.000 0.479 277 E N 2.613 122.599 120.200 -0.357 0.000 2.210 277 E HA 0.542 4.893 4.350 0.001 0.000 0.266 277 E C -1.639 174.749 176.600 -0.354 0.000 0.883 277 E CA -0.690 55.564 56.400 -0.244 0.000 0.761 277 E CB 1.267 30.915 29.700 -0.085 0.000 1.156 277 E HN 0.216 nan 8.360 nan 0.000 0.412 278 F N 2.023 122.090 119.950 0.195 0.000 2.495 278 F HA 0.410 4.938 4.527 0.001 0.000 0.327 278 F C 0.406 176.488 175.800 0.469 0.000 1.103 278 F CA -0.697 57.485 58.000 0.304 0.000 0.949 278 F CB 1.731 40.889 39.000 0.262 0.000 1.142 278 F HN 0.286 nan 8.300 nan 0.000 0.457 279 E N 0.956 121.507 120.200 0.586 0.000 2.244 279 E HA 0.260 4.611 4.350 0.001 0.000 0.266 279 E C -1.301 175.364 176.600 0.108 0.000 0.914 279 E CA -1.207 55.431 56.400 0.397 0.000 0.794 279 E CB 2.428 32.269 29.700 0.235 0.000 1.210 279 E HN 0.488 nan 8.360 nan 0.000 0.414 280 N N 1.079 119.558 118.700 -0.369 0.000 2.438 280 N HA -0.014 4.727 4.740 0.001 0.000 0.282 280 N C 0.838 176.224 175.510 -0.207 0.000 1.037 280 N CA -0.110 52.498 53.050 -0.736 0.000 0.942 280 N CB 0.823 38.584 38.487 -1.209 0.000 1.136 280 N HN 0.504 nan 8.380 nan 0.000 0.481 281 E N 2.558 122.690 120.200 -0.114 0.000 2.273 281 E HA -0.264 4.086 4.350 0.001 0.000 0.198 281 E C 0.770 177.337 176.600 -0.055 0.000 1.002 281 E CA 1.122 57.519 56.400 -0.005 0.000 0.828 281 E CB -0.043 29.692 29.700 0.058 0.000 0.747 281 E HN 0.576 nan 8.360 nan 0.000 0.491 282 R N -0.060 120.380 120.500 -0.098 0.000 2.276 282 R HA 0.089 4.430 4.340 0.001 0.000 0.196 282 R C 0.007 176.049 176.300 -0.430 0.000 0.961 282 R CA 0.515 56.492 56.100 -0.206 0.000 1.024 282 R CB 0.133 30.321 30.300 -0.187 0.000 0.940 282 R HN 0.302 nan 8.270 nan 0.000 0.480 283 H N -0.361 118.675 119.070 -0.058 0.000 2.569 283 H HA 0.389 4.946 4.556 0.001 0.000 0.247 283 H C -0.551 174.784 175.328 0.012 0.000 1.346 283 H CA -0.390 55.651 56.048 -0.011 0.000 1.502 283 H CB 1.138 30.910 29.762 0.016 0.000 1.512 283 H HN 0.142 nan 8.280 nan 0.000 0.502 284 A N 0.000 122.857 122.820 0.062 0.000 2.254 284 A HA 0.000 4.321 4.320 0.001 0.000 0.244 284 A CA 0.000 52.075 52.037 0.062 0.000 0.836 284 A CB 0.000 19.016 19.000 0.027 0.000 0.831 284 A HN 0.000 nan 8.150 nan 0.000 0.486