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 1fyk_1_A DATA FIRST_RESID 193 DATA SEQUENCE ARPAFVNKLW SXVNDKSNEK FIHWSTSGES IVVPNRERFV QEVLPKYFKH DATA SEQUENCE SNFASFVRQL NXYGWHKVQD VKSGXXXXNN DSRWEFENER HA 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 193 A HA 0.000 nan 4.320 nan 0.000 0.244 193 A C 0.000 177.585 177.584 0.002 0.000 1.274 193 A CA 0.000 52.039 52.037 0.003 0.000 0.836 193 A CB 0.000 19.005 19.000 0.008 0.000 0.831 194 R N 1.029 121.526 120.500 -0.004 0.000 2.686 194 R HA 0.609 4.962 4.340 0.022 0.000 0.286 194 R C -2.877 173.424 176.300 0.003 0.000 0.969 194 R CA -1.858 54.234 56.100 -0.013 0.000 0.898 194 R CB 1.796 32.064 30.300 -0.053 0.000 1.183 194 R HN 0.297 nan 8.270 nan 0.000 0.456 195 P HA -0.079 nan 4.420 nan 0.000 0.264 195 P C 0.286 177.611 177.300 0.042 0.000 1.179 195 P CA 0.318 63.452 63.100 0.057 0.000 0.763 195 P CB 0.690 32.444 31.700 0.091 0.000 0.806 196 A N 3.062 125.939 122.820 0.095 0.000 1.948 196 A HA -0.258 4.076 4.320 0.022 0.000 0.220 196 A C 1.868 179.528 177.584 0.125 0.000 1.177 196 A CA 1.647 53.743 52.037 0.099 0.000 0.636 196 A CB -1.528 17.549 19.000 0.128 0.000 0.815 196 A HN 0.629 nan 8.150 nan 0.000 0.449 197 F N 0.653 120.646 119.950 0.071 0.000 2.113 197 F HA -0.134 4.403 4.527 0.017 0.000 0.297 197 F C 2.258 178.044 175.800 -0.022 0.000 1.103 197 F CA 1.835 59.901 58.000 0.111 0.000 1.248 197 F CB -0.435 38.641 39.000 0.127 0.000 0.999 197 F HN 0.027 nan 8.300 nan 0.000 0.475 198 V N 1.256 121.012 119.914 -0.264 0.000 2.282 198 V HA -0.386 3.748 4.120 0.022 0.000 0.249 198 V C 2.254 178.245 176.094 -0.172 0.000 1.057 198 V CA 2.274 64.388 62.300 -0.310 0.000 1.032 198 V CB -0.948 30.709 31.823 -0.278 0.000 0.645 198 V HN 0.393 nan 8.190 nan 0.000 0.447 199 N N 0.104 118.748 118.700 -0.094 0.000 2.084 199 N HA -0.138 4.616 4.740 0.022 0.000 0.190 199 N C 1.805 177.294 175.510 -0.035 0.000 1.030 199 N CA 1.136 54.186 53.050 -0.000 0.000 0.849 199 N CB -0.380 38.115 38.487 0.013 0.000 1.012 199 N HN 0.427 nan 8.380 nan 0.000 0.423 200 K N 1.050 121.367 120.400 -0.139 0.000 2.044 200 K HA -0.129 4.204 4.320 0.022 0.000 0.210 200 K C 2.088 178.465 176.600 -0.371 0.000 1.049 200 K CA 0.635 56.777 56.287 -0.242 0.000 0.927 200 K CB -0.841 31.503 32.500 -0.259 0.000 0.713 200 K HN 0.142 nan 8.250 nan 0.000 0.443 201 L N 0.672 121.638 121.223 -0.427 0.000 1.994 201 L HA -0.134 4.220 4.340 0.022 0.000 0.208 201 L C 2.278 179.019 176.870 -0.215 0.000 1.071 201 L CA 1.651 56.252 54.840 -0.399 0.000 0.745 201 L CB -0.673 41.037 42.059 -0.581 0.000 0.892 201 L HN 0.374 nan 8.230 nan 0.000 0.431 202 W N 0.092 121.244 121.300 -0.247 0.000 2.318 202 W HA -0.203 4.470 4.660 0.021 0.000 0.313 202 W C 1.715 178.178 176.519 -0.094 0.000 1.221 202 W CA 1.444 58.733 57.345 -0.093 0.000 1.266 202 W CB -0.434 29.013 29.460 -0.022 0.000 1.150 202 W HN 0.310 nan 8.180 nan 0.000 0.496 206 N N 0.787 119.283 118.700 -0.340 0.000 2.424 206 N HA 0.024 4.778 4.740 0.022 0.000 0.178 206 N C 0.575 176.013 175.510 -0.121 0.000 1.060 206 N CA 0.532 53.441 53.050 -0.235 0.000 0.901 206 N CB 0.187 38.406 38.487 -0.446 0.000 0.979 206 N HN 0.528 nan 8.380 nan 0.000 0.451 207 D N 1.426 121.771 120.400 -0.093 0.000 2.346 207 D HA 0.013 4.666 4.640 0.022 0.000 0.260 207 D C 0.776 177.083 176.300 0.012 0.000 1.252 207 D CA -0.041 53.949 54.000 -0.016 0.000 0.895 207 D CB 0.997 41.823 40.800 0.043 0.000 1.097 207 D HN -0.231 nan 8.370 nan 0.000 0.489 208 K N 1.355 121.761 120.400 0.009 0.000 2.286 208 K HA -0.140 4.193 4.320 0.022 0.000 0.203 208 K C 1.892 178.510 176.600 0.029 0.000 1.045 208 K CA 1.010 57.306 56.287 0.014 0.000 0.935 208 K CB -0.159 32.344 32.500 0.005 0.000 0.737 208 K HN 0.427 nan 8.250 nan 0.000 0.460 209 S N -0.170 115.559 115.700 0.049 0.000 2.515 209 S HA -0.012 4.471 4.470 0.022 0.000 0.231 209 S C 1.049 175.741 174.600 0.152 0.000 0.987 209 S CA 0.639 58.885 58.200 0.076 0.000 0.936 209 S CB -0.127 63.112 63.200 0.064 0.000 0.766 209 S HN 0.208 nan 8.310 nan 0.000 0.528 210 N N 1.207 120.004 118.700 0.162 0.000 2.236 210 N HA 0.137 4.891 4.740 0.022 0.000 0.196 210 N C 1.193 176.814 175.510 0.186 0.000 1.114 210 N CA 0.203 53.428 53.050 0.292 0.000 0.859 210 N CB -0.103 38.534 38.487 0.249 0.000 0.982 210 N HN 0.642 nan 8.380 nan 0.000 0.493 211 E N 1.729 121.962 120.200 0.055 0.000 2.169 211 E HA -0.218 4.146 4.350 0.022 0.000 0.202 211 E C 0.971 177.518 176.600 -0.087 0.000 1.016 211 E CA 1.268 57.662 56.400 -0.010 0.000 0.817 211 E CB 0.240 29.900 29.700 -0.067 0.000 0.736 211 E HN 0.165 nan 8.360 nan 0.000 0.462 212 K N -0.707 119.494 120.400 -0.333 0.000 2.366 212 K HA -0.074 4.259 4.320 0.022 0.000 0.198 212 K C 1.521 177.783 176.600 -0.564 0.000 1.044 212 K CA 0.750 56.700 56.287 -0.562 0.000 0.973 212 K CB 0.106 32.078 32.500 -0.879 0.000 0.767 212 K HN 0.257 nan 8.250 nan 0.000 0.475 213 F N -0.308 119.736 119.950 0.156 0.000 2.653 213 F HA 0.341 4.882 4.527 0.022 0.000 0.288 213 F C 0.914 176.839 175.800 0.207 0.000 1.121 213 F CA -0.347 57.767 58.000 0.189 0.000 1.384 213 F CB 0.677 39.794 39.000 0.194 0.000 1.115 213 F HN -0.197 nan 8.300 nan 0.000 0.599 214 I N 0.449 121.210 120.570 0.319 0.000 2.710 214 I HA 0.397 4.580 4.170 0.022 0.000 0.290 214 I C -1.579 174.580 176.117 0.069 0.000 1.318 214 I CA -0.533 60.836 61.300 0.115 0.000 1.045 214 I CB 1.786 39.879 38.000 0.156 0.000 1.307 214 I HN 0.301 nan 8.210 nan 0.000 0.424 215 H N 2.703 121.721 119.070 -0.086 0.000 2.950 215 H HA 0.404 4.974 4.556 0.022 0.000 0.307 215 H C -2.224 173.045 175.328 -0.099 0.000 1.403 215 H CA -1.077 54.900 56.048 -0.119 0.000 1.145 215 H CB 0.378 30.132 29.762 -0.014 0.000 1.844 215 H HN 0.499 nan 8.280 nan 0.000 0.515 216 W N 1.981 123.363 121.300 0.136 0.000 2.190 216 W HA 0.378 5.051 4.660 0.021 0.000 0.330 216 W C 0.617 177.251 176.519 0.191 0.000 1.299 216 W CA 0.117 57.523 57.345 0.103 0.000 1.215 216 W CB 0.976 30.492 29.460 0.093 0.000 1.147 216 W HN 0.753 nan 8.180 nan 0.000 0.563 217 S N 0.036 115.985 115.700 0.416 0.000 2.576 217 S HA -0.005 4.478 4.470 0.022 0.000 0.272 217 S C 1.108 175.863 174.600 0.258 0.000 1.352 217 S CA -0.035 58.337 58.200 0.288 0.000 1.021 217 S CB 0.982 64.310 63.200 0.215 0.000 0.887 217 S HN 0.613 nan 8.310 nan 0.000 0.542 218 T N -1.473 113.197 114.554 0.193 0.000 3.227 218 T HA 0.023 4.386 4.350 0.022 0.000 0.257 218 T C 1.432 176.188 174.700 0.094 0.000 1.162 218 T CA 0.559 62.737 62.100 0.129 0.000 1.051 218 T CB -0.825 68.100 68.868 0.095 0.000 0.953 218 T HN 0.774 nan 8.240 nan 0.000 0.535 219 S N 0.108 115.872 115.700 0.106 0.000 2.517 219 S HA 0.608 5.091 4.470 0.022 0.000 0.228 219 S C 1.818 176.453 174.600 0.059 0.000 1.060 219 S CA 0.527 58.772 58.200 0.074 0.000 0.937 219 S CB -0.023 63.222 63.200 0.075 0.000 0.840 219 S HN 0.730 nan 8.310 nan 0.000 0.546 220 G N 0.394 109.244 108.800 0.083 0.000 4.003 220 G HA2 0.030 4.003 3.960 0.022 0.000 0.204 220 G HA3 0.030 4.003 3.960 0.022 0.000 0.204 220 G C 0.314 175.202 174.900 -0.020 0.000 1.077 220 G CA 0.157 45.261 45.100 0.007 0.000 0.872 220 G HN 0.303 nan 8.290 nan 0.000 0.350 221 E N 0.956 121.236 120.200 0.133 0.000 2.693 221 E HA 0.262 4.625 4.350 0.022 0.000 0.214 221 E C 0.188 177.147 176.600 0.599 0.000 0.990 221 E CA 0.537 57.097 56.400 0.267 0.000 1.047 221 E CB 1.404 31.218 29.700 0.191 0.000 1.039 221 E HN 0.518 nan 8.360 nan 0.000 0.475 222 S N 0.127 116.161 115.700 0.557 0.000 2.532 222 S HA 0.633 5.116 4.470 0.022 0.000 0.301 222 S C -0.073 174.780 174.600 0.421 0.000 1.083 222 S CA -0.759 57.748 58.200 0.512 0.000 1.025 222 S CB 1.625 65.014 63.200 0.314 0.000 1.056 222 S HN 0.062 nan 8.310 nan 0.000 0.494 223 I N 2.697 123.391 120.570 0.207 0.000 2.304 223 I HA 0.334 4.518 4.170 0.022 0.000 0.291 223 I C -0.801 175.299 176.117 -0.028 0.000 1.018 223 I CA -0.849 60.393 61.300 -0.097 0.000 1.260 223 I CB 1.522 39.304 38.000 -0.364 0.000 1.390 223 I HN 0.418 nan 8.210 nan 0.000 0.475 224 V N 7.660 127.462 119.914 -0.187 0.000 2.394 224 V HA 0.286 4.419 4.120 0.022 0.000 0.282 224 V C 0.062 176.004 176.094 -0.252 0.000 1.031 224 V CA -0.578 61.592 62.300 -0.216 0.000 0.881 224 V CB 1.789 33.419 31.823 -0.323 0.000 0.982 224 V HN 0.391 nan 8.190 nan 0.000 0.451 225 V N 8.009 127.885 119.914 -0.063 0.000 2.284 225 V HA 0.247 4.381 4.120 0.022 0.000 0.274 225 V C -1.629 174.501 176.094 0.060 0.000 1.023 225 V CA -1.255 61.028 62.300 -0.028 0.000 0.808 225 V CB 1.441 33.233 31.823 -0.053 0.000 1.035 225 V HN 0.723 nan 8.190 nan 0.000 0.445 226 P HA -0.117 nan 4.420 nan 0.000 0.218 226 P C 0.455 177.823 177.300 0.113 0.000 1.146 226 P CA 1.280 64.440 63.100 0.100 0.000 0.813 226 P CB 0.215 31.984 31.700 0.115 0.000 0.778 227 N N -1.760 117.017 118.700 0.128 0.000 2.655 227 N HA 0.053 4.807 4.740 0.022 0.000 0.277 227 N C 0.641 176.187 175.510 0.060 0.000 1.177 227 N CA -0.354 52.761 53.050 0.109 0.000 0.882 227 N CB 0.850 39.409 38.487 0.120 0.000 1.481 227 N HN -0.277 nan 8.380 nan 0.000 0.547 228 R N 2.374 122.833 120.500 -0.068 0.000 2.136 228 R HA -0.247 4.106 4.340 0.022 0.000 0.242 228 R C 0.628 176.796 176.300 -0.221 0.000 1.131 228 R CA 2.325 58.191 56.100 -0.390 0.000 0.937 228 R CB 0.140 30.064 30.300 -0.627 0.000 0.863 228 R HN 0.510 nan 8.270 nan 0.000 0.435 229 E N 0.097 120.225 120.200 -0.121 0.000 2.033 229 E HA -0.202 4.162 4.350 0.022 0.000 0.199 229 E C 2.184 178.762 176.600 -0.037 0.000 1.011 229 E CA 1.925 58.282 56.400 -0.072 0.000 0.815 229 E CB -0.233 29.449 29.700 -0.030 0.000 0.755 229 E HN 0.371 nan 8.360 nan 0.000 0.451 230 R N -0.646 119.874 120.500 0.033 0.000 2.091 230 R HA -0.150 4.203 4.340 0.022 0.000 0.238 230 R C 2.366 178.633 176.300 -0.056 0.000 1.136 230 R CA 1.445 57.570 56.100 0.042 0.000 0.959 230 R CB -0.582 29.870 30.300 0.253 0.000 0.856 230 R HN 0.209 nan 8.270 nan 0.000 0.437 231 F N 1.233 121.144 119.950 -0.065 0.000 2.095 231 F HA -0.238 4.301 4.527 0.021 0.000 0.298 231 F C 2.000 177.698 175.800 -0.169 0.000 1.104 231 F CA 1.487 59.431 58.000 -0.092 0.000 1.232 231 F CB -0.384 38.603 39.000 -0.021 0.000 0.987 231 F HN -0.267 nan 8.300 nan 0.000 0.475 232 V N 0.821 120.614 119.914 -0.203 0.000 2.407 232 V HA -0.290 3.844 4.120 0.022 0.000 0.248 232 V C 2.393 178.319 176.094 -0.281 0.000 1.055 232 V CA 2.010 64.152 62.300 -0.264 0.000 1.049 232 V CB -0.760 31.003 31.823 -0.099 0.000 0.662 232 V HN 0.428 nan 8.190 nan 0.000 0.455 233 Q N -0.468 119.185 119.800 -0.245 0.000 2.062 233 Q HA -0.086 4.268 4.340 0.022 0.000 0.196 233 Q C 2.216 178.030 176.000 -0.309 0.000 0.967 233 Q CA 1.131 56.798 55.803 -0.227 0.000 0.832 233 Q CB -0.264 28.373 28.738 -0.167 0.000 0.899 233 Q HN 0.613 nan 8.270 nan 0.000 0.442 234 E N 0.033 119.956 120.200 -0.462 0.000 2.140 234 E HA 0.014 4.378 4.350 0.022 0.000 0.191 234 E C 2.173 178.469 176.600 -0.508 0.000 0.973 234 E CA 0.524 56.581 56.400 -0.572 0.000 0.829 234 E CB 0.252 29.311 29.700 -1.068 0.000 0.781 234 E HN 0.098 nan 8.360 nan 0.000 0.466 235 V N 0.875 120.456 119.914 -0.555 0.000 2.627 235 V HA -0.059 4.075 4.120 0.022 0.000 0.239 235 V C 2.253 178.139 176.094 -0.347 0.000 1.077 235 V CA 0.322 62.387 62.300 -0.392 0.000 1.103 235 V CB -0.341 31.277 31.823 -0.341 0.000 0.802 235 V HN 0.087 nan 8.190 nan 0.000 0.482 236 L N 1.145 121.982 121.223 -0.644 0.000 1.997 236 L HA -0.139 4.215 4.340 0.022 0.000 0.216 236 L C -0.249 176.569 176.870 -0.086 0.000 1.074 236 L CA 2.698 57.315 54.840 -0.373 0.000 0.763 236 L CB -1.788 39.987 42.059 -0.474 0.000 0.890 236 L HN 0.254 nan 8.230 nan 0.000 0.434 237 P HA -0.192 nan 4.420 nan 0.000 0.218 237 P C 1.194 178.371 177.300 -0.206 0.000 1.146 237 P CA 1.552 64.571 63.100 -0.136 0.000 0.813 237 P CB -0.049 31.558 31.700 -0.155 0.000 0.778 238 K N -2.351 117.857 120.400 -0.320 0.000 2.365 238 K HA -0.064 4.269 4.320 0.022 0.000 0.199 238 K C 1.075 177.186 176.600 -0.815 0.000 1.045 238 K CA 1.131 57.071 56.287 -0.579 0.000 0.962 238 K CB -0.176 31.850 32.500 -0.790 0.000 0.759 238 K HN 0.328 nan 8.250 nan 0.000 0.469 239 Y N -1.672 118.419 120.300 -0.348 0.000 2.512 239 Y HA 0.251 4.812 4.550 0.019 0.000 0.268 239 Y C 0.028 175.410 175.900 -0.863 0.000 1.102 239 Y CA -0.675 57.037 58.100 -0.647 0.000 1.261 239 Y CB 0.781 38.718 38.460 -0.872 0.000 1.250 239 Y HN -0.196 nan 8.280 nan 0.000 0.506 240 F N 0.425 120.389 119.950 0.024 0.000 2.536 240 F HA 0.437 4.975 4.527 0.018 0.000 0.322 240 F C 0.683 176.427 175.800 -0.094 0.000 1.144 240 F CA -1.445 56.548 58.000 -0.012 0.000 0.924 240 F CB 1.778 40.807 39.000 0.049 0.000 1.181 240 F HN -0.291 nan 8.300 nan 0.000 0.438 241 K N 0.758 121.133 120.400 -0.041 0.000 2.021 241 K HA 0.028 4.362 4.320 0.022 0.000 0.205 241 K C 0.099 176.678 176.600 -0.036 0.000 1.047 241 K CA 0.831 57.026 56.287 -0.153 0.000 0.943 241 K CB -0.002 32.262 32.500 -0.393 0.000 0.725 241 K HN 0.488 nan 8.250 nan 0.000 0.439 242 H N 0.432 119.556 119.070 0.090 0.000 2.652 242 H HA 0.355 4.923 4.556 0.020 0.000 0.233 242 H C -0.635 174.735 175.328 0.070 0.000 1.762 242 H CA -0.170 55.916 56.048 0.063 0.000 1.285 242 H CB 0.205 30.000 29.762 0.054 0.000 1.668 242 H HN -0.049 nan 8.280 nan 0.000 0.550 243 S N 1.609 117.395 115.700 0.144 0.000 2.579 243 S HA 0.514 4.998 4.470 0.022 0.000 0.272 243 S C -0.731 173.898 174.600 0.050 0.000 1.141 243 S CA -0.947 57.300 58.200 0.079 0.000 0.843 243 S CB 1.753 64.981 63.200 0.047 0.000 1.122 243 S HN 0.870 nan 8.310 nan 0.000 0.468 244 N N 0.419 119.143 118.700 0.041 0.000 2.647 244 N HA 0.468 5.221 4.740 0.022 0.000 0.266 244 N C 0.255 175.842 175.510 0.129 0.000 1.373 244 N CA -0.923 52.172 53.050 0.075 0.000 0.807 244 N CB 0.443 38.972 38.487 0.070 0.000 1.513 244 N HN 0.359 nan 8.380 nan 0.000 0.505 245 F N 0.900 120.852 119.950 0.002 0.000 2.091 245 F HA -0.102 4.439 4.527 0.023 0.000 0.299 245 F C 2.460 178.280 175.800 0.033 0.000 1.103 245 F CA 2.109 60.128 58.000 0.032 0.000 1.228 245 F CB -0.640 38.329 39.000 -0.052 0.000 0.984 245 F HN 0.779 nan 8.300 nan 0.000 0.477 246 A N -1.061 121.788 122.820 0.049 0.000 1.908 246 A HA -0.258 4.076 4.320 0.022 0.000 0.218 246 A C 2.398 179.918 177.584 -0.107 0.000 1.181 246 A CA 2.239 54.252 52.037 -0.039 0.000 0.627 246 A CB -1.469 17.553 19.000 0.037 0.000 0.818 246 A HN 0.464 nan 8.150 nan 0.000 0.445 247 S N -1.587 114.069 115.700 -0.072 0.000 2.368 247 S HA -0.160 4.323 4.470 0.022 0.000 0.224 247 S C 1.814 176.295 174.600 -0.197 0.000 1.029 247 S CA 1.560 59.693 58.200 -0.112 0.000 0.988 247 S CB -0.559 62.600 63.200 -0.068 0.000 0.838 247 S HN 0.556 nan 8.310 nan 0.000 0.462 248 F N 2.518 122.246 119.950 -0.370 0.000 2.069 248 F HA -0.061 4.478 4.527 0.020 0.000 0.298 248 F C 2.206 177.708 175.800 -0.496 0.000 1.113 248 F CA 1.719 59.448 58.000 -0.452 0.000 1.214 248 F CB -0.932 37.852 39.000 -0.360 0.000 0.978 248 F HN 0.093 nan 8.300 nan 0.000 0.474 249 V N 0.848 120.390 119.914 -0.620 0.000 2.332 249 V HA -0.314 3.819 4.120 0.022 0.000 0.248 249 V C 2.625 178.470 176.094 -0.415 0.000 1.055 249 V CA 2.251 64.188 62.300 -0.606 0.000 1.038 249 V CB -0.828 30.772 31.823 -0.371 0.000 0.651 249 V HN 0.304 nan 8.190 nan 0.000 0.450 250 R N -0.527 119.781 120.500 -0.320 0.000 2.091 250 R HA -0.192 4.162 4.340 0.022 0.000 0.238 250 R C 2.521 178.604 176.300 -0.362 0.000 1.136 250 R CA 1.628 57.576 56.100 -0.254 0.000 0.959 250 R CB -0.180 30.007 30.300 -0.189 0.000 0.856 250 R HN 0.526 nan 8.270 nan 0.000 0.437 251 Q N 0.378 119.849 119.800 -0.547 0.000 2.050 251 Q HA -0.181 4.172 4.340 0.022 0.000 0.202 251 Q C 2.325 177.905 176.000 -0.700 0.000 0.980 251 Q CA 1.383 56.688 55.803 -0.829 0.000 0.840 251 Q CB -0.258 27.561 28.738 -1.532 0.000 0.898 251 Q HN 0.422 nan 8.270 nan 0.000 0.424 252 L N 0.752 121.583 121.223 -0.653 0.000 2.013 252 L HA -0.219 4.134 4.340 0.022 0.000 0.212 252 L C 1.150 178.000 176.870 -0.035 0.000 1.073 252 L CA 0.727 55.419 54.840 -0.248 0.000 0.753 252 L CB -0.684 40.976 42.059 -0.666 0.000 0.890 252 L HN 0.292 nan 8.230 nan 0.000 0.432 256 G N -0.489 108.230 108.800 -0.135 0.000 2.157 256 G HA2 -0.304 3.669 3.960 0.022 0.000 0.248 256 G HA3 -0.304 3.669 3.960 0.022 0.000 0.248 256 G C -0.179 174.486 174.900 -0.391 0.000 0.979 256 G CA -0.165 44.782 45.100 -0.254 0.000 0.650 256 G HN 0.257 nan 8.290 nan 0.000 0.529 257 W N 1.169 122.347 121.300 -0.203 0.000 2.316 257 W HA 0.744 5.416 4.660 0.019 0.000 0.311 257 W C 0.708 177.067 176.519 -0.267 0.000 1.217 257 W CA -0.471 56.807 57.345 -0.113 0.000 1.199 257 W CB 0.716 30.142 29.460 -0.055 0.000 1.202 257 W HN 0.107 nan 8.180 nan 0.000 0.528 258 H N 1.639 120.993 119.070 0.474 0.000 2.690 258 H HA 0.247 4.817 4.556 0.024 0.000 0.368 258 H C -0.597 174.955 175.328 0.373 0.000 1.150 258 H CA -1.260 55.005 56.048 0.362 0.000 1.174 258 H CB 2.142 32.018 29.762 0.190 0.000 1.684 258 H HN 0.274 nan 8.280 nan 0.000 0.538 259 K N 2.188 122.795 120.400 0.346 0.000 2.339 259 K HA 0.176 4.510 4.320 0.022 0.000 0.286 259 K C -0.485 176.078 176.600 -0.062 0.000 1.050 259 K CA -0.401 55.853 56.287 -0.055 0.000 0.956 259 K CB 0.534 32.941 32.500 -0.155 0.000 0.990 259 K HN 0.241 nan 8.250 nan 0.000 0.475 260 V N 5.220 125.055 119.914 -0.132 0.000 2.521 260 V HA -0.010 4.123 4.120 0.022 0.000 0.286 260 V C 0.246 176.250 176.094 -0.150 0.000 1.034 260 V CA 0.166 62.414 62.300 -0.085 0.000 1.045 260 V CB 1.139 32.922 31.823 -0.066 0.000 0.974 260 V HN 0.739 nan 8.190 nan 0.000 0.480 261 Q N 3.935 123.671 119.800 -0.105 0.000 2.721 261 Q HA 0.220 4.573 4.340 0.022 0.000 0.257 261 Q C -0.067 175.881 176.000 -0.086 0.000 1.070 261 Q CA -0.268 55.464 55.803 -0.118 0.000 0.910 261 Q CB 0.928 29.609 28.738 -0.095 0.000 1.163 261 Q HN 0.986 nan 8.270 nan 0.000 0.501 262 D N -1.241 119.106 120.400 -0.089 0.000 2.402 262 D HA 0.043 4.696 4.640 0.022 0.000 0.216 262 D C 0.045 176.309 176.300 -0.061 0.000 1.128 262 D CA -0.287 53.675 54.000 -0.063 0.000 0.833 262 D CB 0.543 41.312 40.800 -0.051 0.000 0.971 262 D HN -0.026 nan 8.370 nan 0.000 0.503 263 V N 1.312 121.180 119.914 -0.076 0.000 2.348 263 V HA 0.124 4.257 4.120 0.022 0.000 0.270 263 V C 0.463 176.525 176.094 -0.053 0.000 1.037 263 V CA -1.025 61.236 62.300 -0.066 0.000 0.872 263 V CB 1.093 32.866 31.823 -0.083 0.000 1.002 263 V HN 0.055 nan 8.190 nan 0.000 0.464 264 K N 3.408 123.785 120.400 -0.039 0.000 2.436 264 K HA 0.088 4.421 4.320 0.022 0.000 0.282 264 K C 0.491 177.074 176.600 -0.029 0.000 1.044 264 K CA 0.026 56.295 56.287 -0.031 0.000 1.028 264 K CB 0.323 32.809 32.500 -0.023 0.000 0.919 264 K HN 0.661 nan 8.250 nan 0.000 0.474 265 S N 2.880 118.563 115.700 -0.028 0.000 3.716 265 S HA 0.176 4.659 4.470 0.022 0.000 0.254 265 S C 0.114 174.704 174.600 -0.017 0.000 1.209 265 S CA -0.041 58.144 58.200 -0.024 0.000 1.026 265 S CB 0.068 63.255 63.200 -0.022 0.000 1.625 265 S HN 0.807 nan 8.310 nan 0.000 0.500 272 N N 0.295 119.006 118.700 0.018 0.000 2.379 272 N HA 0.053 4.806 4.740 0.022 0.000 0.284 272 N C 0.712 176.230 175.510 0.013 0.000 1.330 272 N CA -0.245 52.810 53.050 0.008 0.000 0.933 272 N CB 0.315 38.809 38.487 0.012 0.000 1.078 272 N HN 0.695 nan 8.380 nan 0.000 0.490 273 D N -0.455 119.955 120.400 0.016 0.000 2.424 273 D HA -0.137 4.516 4.640 0.022 0.000 0.221 273 D C 0.523 176.909 176.300 0.142 0.000 0.978 273 D CA 0.933 54.954 54.000 0.036 0.000 0.971 273 D CB -0.445 40.387 40.800 0.054 0.000 0.869 273 D HN 0.144 nan 8.370 nan 0.000 0.506 274 S N -0.718 115.062 115.700 0.134 0.000 2.528 274 S HA -0.004 4.479 4.470 0.022 0.000 0.219 274 S C 0.977 175.745 174.600 0.279 0.000 0.985 274 S CA -0.444 57.870 58.200 0.189 0.000 0.914 274 S CB 0.333 63.593 63.200 0.100 0.000 0.776 274 S HN 0.282 nan 8.310 nan 0.000 0.526 275 R N 0.562 121.173 120.500 0.185 0.000 2.265 275 R HA 0.240 4.593 4.340 0.022 0.000 0.314 275 R C -1.840 174.527 176.300 0.113 0.000 1.053 275 R CA -0.269 55.924 56.100 0.154 0.000 0.931 275 R CB 0.441 30.766 30.300 0.041 0.000 1.024 275 R HN 0.124 nan 8.270 nan 0.000 0.457 276 W N 2.437 123.687 121.300 -0.084 0.000 2.819 276 W HA 0.366 5.040 4.660 0.023 0.000 0.337 276 W C -0.570 175.787 176.519 -0.270 0.000 1.077 276 W CA -0.540 56.695 57.345 -0.183 0.000 1.226 276 W CB 1.785 31.210 29.460 -0.058 0.000 1.419 276 W HN 0.508 nan 8.180 nan 0.000 0.502 277 E N 2.200 122.223 120.200 -0.296 0.000 2.290 277 E HA 0.541 4.905 4.350 0.022 0.000 0.274 277 E C -1.864 174.501 176.600 -0.390 0.000 0.889 277 E CA -0.601 55.671 56.400 -0.212 0.000 0.760 277 E CB 1.377 31.019 29.700 -0.096 0.000 1.206 277 E HN 0.226 nan 8.360 nan 0.000 0.419 278 F N 2.017 122.052 119.950 0.143 0.000 2.495 278 F HA 0.465 5.007 4.527 0.025 0.000 0.327 278 F C 0.111 176.148 175.800 0.394 0.000 1.103 278 F CA -0.696 57.447 58.000 0.237 0.000 0.949 278 F CB 2.093 41.182 39.000 0.148 0.000 1.142 278 F HN 0.392 nan 8.300 nan 0.000 0.457 279 E N 1.674 122.247 120.200 0.621 0.000 2.272 279 E HA 0.225 4.589 4.350 0.022 0.000 0.269 279 E C -1.241 175.621 176.600 0.437 0.000 0.877 279 E CA -0.855 55.866 56.400 0.536 0.000 0.755 279 E CB 1.465 31.340 29.700 0.292 0.000 1.192 279 E HN 0.537 nan 8.360 nan 0.000 0.422 280 N N 2.176 120.945 118.700 0.114 0.000 2.529 280 N HA -0.016 4.737 4.740 0.022 0.000 0.278 280 N C 0.793 176.328 175.510 0.041 0.000 1.146 280 N CA 0.213 53.102 53.050 -0.268 0.000 0.980 280 N CB 1.114 39.021 38.487 -0.967 0.000 1.124 280 N HN 0.705 nan 8.380 nan 0.000 0.458 281 E N 2.499 122.746 120.200 0.077 0.000 2.153 281 E HA -0.145 4.219 4.350 0.022 0.000 0.194 281 E C -0.132 176.435 176.600 -0.055 0.000 0.988 281 E CA 0.938 57.411 56.400 0.122 0.000 0.811 281 E CB 0.048 29.830 29.700 0.138 0.000 0.746 281 E HN 0.411 nan 8.360 nan 0.000 0.466 282 R N 1.730 122.159 120.500 -0.119 0.000 2.248 282 R HA 0.208 4.561 4.340 0.022 0.000 0.337 282 R C -0.785 175.447 176.300 -0.113 0.000 1.106 282 R CA -0.105 55.890 56.100 -0.175 0.000 0.959 282 R CB 0.203 30.420 30.300 -0.137 0.000 1.075 282 R HN 0.415 nan 8.270 nan 0.000 0.480 283 H N -0.267 118.781 119.070 -0.037 0.000 2.977 283 H HA 0.693 5.262 4.556 0.022 0.000 0.350 283 H C -0.856 174.465 175.328 -0.010 0.000 1.238 283 H CA -1.029 55.008 56.048 -0.019 0.000 1.124 283 H CB 0.759 30.522 29.762 0.001 0.000 1.866 283 H HN 0.409 nan 8.280 nan 0.000 0.550 284 A N 0.000 122.946 122.820 0.209 0.000 2.254 284 A HA 0.000 4.333 4.320 0.022 0.000 0.244 284 A CA 0.000 52.116 52.037 0.131 0.000 0.836 284 A CB 0.000 19.045 19.000 0.076 0.000 0.831 284 A HN 0.000 nan 8.150 nan 0.000 0.486