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 1fbq_1_B DATA FIRST_RESID 195 DATA SEQUENCE PAFVNKLWSM VNDKSNEKFI HWSTSGESIV VPNRERFVQE VLKKYFKHSN 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 0.000 177.349 177.300 0.081 0.000 1.155 195 P CA 0.000 63.180 63.100 0.133 0.000 0.800 195 P CB 0.000 31.808 31.700 0.180 0.000 0.726 196 A N 0.349 123.236 122.820 0.112 0.000 1.968 196 A HA -0.065 4.256 4.320 0.002 0.000 0.217 196 A C 1.721 179.353 177.584 0.080 0.000 1.169 196 A CA 1.515 53.601 52.037 0.082 0.000 0.638 196 A CB -0.738 18.319 19.000 0.095 0.000 0.812 196 A HN 0.580 nan 8.150 nan 0.000 0.446 197 F N 1.038 120.993 119.950 0.009 0.000 2.065 197 F HA -0.218 4.310 4.527 0.002 0.000 0.298 197 F C 2.226 177.947 175.800 -0.131 0.000 1.112 197 F CA 2.134 60.153 58.000 0.032 0.000 1.212 197 F CB -0.561 38.421 39.000 -0.030 0.000 0.975 197 F HN 0.038 nan 8.300 nan 0.000 0.476 198 V N 0.925 120.652 119.914 -0.311 0.000 2.252 198 V HA -0.394 3.727 4.120 0.002 0.000 0.249 198 V C 2.449 178.367 176.094 -0.293 0.000 1.056 198 V CA 2.355 64.412 62.300 -0.405 0.000 1.022 198 V CB -0.984 30.739 31.823 -0.165 0.000 0.641 198 V HN 0.452 nan 8.190 nan 0.000 0.445 199 N N -0.139 118.504 118.700 -0.094 0.000 2.205 199 N HA -0.176 4.565 4.740 0.002 0.000 0.186 199 N C 1.891 177.328 175.510 -0.122 0.000 1.015 199 N CA 1.502 54.546 53.050 -0.009 0.000 0.862 199 N CB -0.134 38.360 38.487 0.011 0.000 0.986 199 N HN 0.514 nan 8.380 nan 0.000 0.429 200 K N 0.102 120.347 120.400 -0.259 0.000 2.062 200 K HA -0.093 4.228 4.320 0.002 0.000 0.205 200 K C 1.929 178.250 176.600 -0.465 0.000 1.051 200 K CA 0.470 56.537 56.287 -0.367 0.000 0.941 200 K CB -0.168 31.992 32.500 -0.568 0.000 0.719 200 K HN 0.051 nan 8.250 nan 0.000 0.440 201 L N 0.274 121.093 121.223 -0.673 0.000 1.989 201 L HA -0.165 4.175 4.340 0.002 0.000 0.211 201 L C 1.715 178.156 176.870 -0.715 0.000 1.071 201 L CA 1.840 56.184 54.840 -0.828 0.000 0.749 201 L CB -0.557 40.664 42.059 -1.397 0.000 0.890 201 L HN 0.273 nan 8.230 nan 0.000 0.431 202 W N -1.173 119.987 121.300 -0.233 0.000 2.388 202 W HA -0.116 4.545 4.660 0.002 0.000 0.294 202 W C 2.961 179.404 176.519 -0.127 0.000 1.212 202 W CA 0.738 58.003 57.345 -0.133 0.000 1.271 202 W CB -0.635 28.794 29.460 -0.052 0.000 1.126 202 W HN 0.200 nan 8.180 nan 0.000 0.535 203 S N 0.410 116.129 115.700 0.031 0.000 2.419 203 S HA -0.220 4.251 4.470 0.002 0.000 0.233 203 S C 1.764 176.271 174.600 -0.154 0.000 1.016 203 S CA 1.604 59.809 58.200 0.008 0.000 0.974 203 S CB -0.261 62.957 63.200 0.031 0.000 0.786 203 S HN 0.322 nan 8.310 nan 0.000 0.492 204 M N 0.081 119.411 119.600 -0.450 0.000 2.276 204 M HA 0.047 4.527 4.480 0.002 0.000 0.262 204 M C 1.839 177.974 176.300 -0.274 0.000 1.098 204 M CA 1.316 56.161 55.300 -0.758 0.000 1.167 204 M CB -0.147 31.863 32.600 -0.983 0.000 1.337 204 M HN 0.206 nan 8.290 nan 0.000 0.446 205 V N 1.481 121.297 119.914 -0.163 0.000 2.427 205 V HA -0.199 3.922 4.120 0.002 0.000 0.248 205 V C 1.416 177.586 176.094 0.126 0.000 1.051 205 V CA 1.500 63.772 62.300 -0.047 0.000 1.048 205 V CB -0.905 30.839 31.823 -0.132 0.000 0.666 205 V HN 0.518 nan 8.190 nan 0.000 0.456 206 N N 0.182 119.013 118.700 0.218 0.000 2.314 206 N HA 0.027 4.767 4.740 0.002 0.000 0.200 206 N C 0.167 175.769 175.510 0.153 0.000 1.135 206 N CA 0.218 53.414 53.050 0.244 0.000 0.835 206 N CB -0.027 38.619 38.487 0.266 0.000 0.989 206 N HN 0.432 nan 8.380 nan 0.000 0.478 207 D N 1.454 121.924 120.400 0.116 0.000 2.412 207 D HA 0.024 4.665 4.640 0.002 0.000 0.224 207 D C 1.238 177.606 176.300 0.114 0.000 1.093 207 D CA -0.370 53.694 54.000 0.108 0.000 0.850 207 D CB 0.957 41.826 40.800 0.116 0.000 1.046 207 D HN -0.066 nan 8.370 nan 0.000 0.507 208 K N 2.269 122.732 120.400 0.104 0.000 2.442 208 K HA -0.154 4.167 4.320 0.002 0.000 0.199 208 K C 1.081 177.736 176.600 0.092 0.000 1.044 208 K CA 1.075 57.420 56.287 0.096 0.000 0.941 208 K CB -0.729 31.814 32.500 0.071 0.000 0.759 208 K HN 0.273 nan 8.250 nan 0.000 0.472 209 S N 0.653 116.415 115.700 0.102 0.000 2.507 209 S HA -0.013 4.458 4.470 0.002 0.000 0.235 209 S C 1.111 175.805 174.600 0.157 0.000 0.988 209 S CA 0.441 58.707 58.200 0.110 0.000 0.944 209 S CB -0.276 62.989 63.200 0.107 0.000 0.762 209 S HN 0.330 nan 8.310 nan 0.000 0.526 210 N N 1.349 120.156 118.700 0.179 0.000 2.270 210 N HA 0.103 4.844 4.740 0.002 0.000 0.198 210 N C 1.273 176.914 175.510 0.219 0.000 1.117 210 N CA 0.530 53.737 53.050 0.261 0.000 0.845 210 N CB 0.069 38.694 38.487 0.230 0.000 0.980 210 N HN 0.598 nan 8.380 nan 0.000 0.486 211 E N 2.069 122.346 120.200 0.129 0.000 2.136 211 E HA -0.203 4.148 4.350 0.002 0.000 0.202 211 E C 1.226 177.857 176.600 0.052 0.000 1.019 211 E CA 1.582 58.039 56.400 0.096 0.000 0.819 211 E CB 0.122 29.833 29.700 0.019 0.000 0.739 211 E HN 0.011 nan 8.360 nan 0.000 0.458 212 K N -0.719 119.577 120.400 -0.174 0.000 2.439 212 K HA -0.059 4.262 4.320 0.002 0.000 0.197 212 K C 1.331 177.653 176.600 -0.465 0.000 1.041 212 K CA 0.741 56.779 56.287 -0.414 0.000 0.970 212 K CB -0.067 31.978 32.500 -0.758 0.000 0.773 212 K HN 0.296 nan 8.250 nan 0.000 0.479 213 F N -0.517 119.535 119.950 0.169 0.000 2.712 213 F HA 0.365 4.893 4.527 0.001 0.000 0.297 213 F C 0.719 176.592 175.800 0.121 0.000 1.114 213 F CA -0.413 57.692 58.000 0.175 0.000 1.305 213 F CB 0.798 39.931 39.000 0.221 0.000 1.086 213 F HN -0.204 nan 8.300 nan 0.000 0.599 214 I N 0.405 121.105 120.570 0.217 0.000 2.741 214 I HA 0.327 4.498 4.170 0.002 0.000 0.288 214 I C -1.741 174.386 176.117 0.015 0.000 1.482 214 I CA -0.500 60.786 61.300 -0.024 0.000 1.050 214 I CB 1.440 39.410 38.000 -0.050 0.000 1.388 214 I HN 0.236 nan 8.210 nan 0.000 0.428 215 H N 2.938 121.985 119.070 -0.038 0.000 3.037 215 H HA 0.430 4.987 4.556 0.002 0.000 0.336 215 H C -2.091 173.222 175.328 -0.024 0.000 1.323 215 H CA -1.067 54.974 56.048 -0.012 0.000 1.159 215 H CB 0.389 30.188 29.762 0.062 0.000 1.882 215 H HN 0.479 nan 8.280 nan 0.000 0.535 216 W N 2.107 123.562 121.300 0.258 0.000 2.193 216 W HA 0.315 4.976 4.660 0.002 0.000 0.338 216 W C 0.655 177.356 176.519 0.303 0.000 1.310 216 W CA 0.622 58.093 57.345 0.211 0.000 1.243 216 W CB 0.737 30.293 29.460 0.161 0.000 1.165 216 W HN 0.758 nan 8.180 nan 0.000 0.566 217 S N 0.946 116.924 115.700 0.464 0.000 2.579 217 S HA 0.082 4.553 4.470 0.002 0.000 0.275 217 S C 0.891 175.673 174.600 0.304 0.000 1.345 217 S CA -0.175 58.237 58.200 0.355 0.000 1.031 217 S CB 1.292 64.643 63.200 0.252 0.000 0.892 217 S HN 0.531 nan 8.310 nan 0.000 0.529 218 T N 1.744 116.431 114.554 0.221 0.000 2.777 218 T HA 0.025 4.376 4.350 0.002 0.000 0.266 218 T C 0.890 175.660 174.700 0.115 0.000 1.040 218 T CA 1.398 63.580 62.100 0.137 0.000 1.141 218 T CB -0.459 68.463 68.868 0.090 0.000 0.868 218 T HN 0.913 nan 8.240 nan 0.000 0.444 219 S N -0.325 115.448 115.700 0.121 0.000 2.536 219 S HA 0.717 5.188 4.470 0.002 0.000 0.298 219 S C 0.092 174.767 174.600 0.125 0.000 1.083 219 S CA -0.297 57.963 58.200 0.100 0.000 0.995 219 S CB 2.187 65.430 63.200 0.073 0.000 1.058 219 S HN 0.789 nan 8.310 nan 0.000 0.488 220 G N 1.421 110.289 108.800 0.114 0.000 2.757 220 G HA2 -0.044 3.917 3.960 0.002 0.000 0.638 220 G HA3 -0.044 3.917 3.960 0.002 0.000 0.638 220 G C -1.107 173.907 174.900 0.190 0.000 1.344 220 G CA -0.696 44.487 45.100 0.138 0.000 0.855 220 G HN 0.873 nan 8.290 nan 0.000 0.537 221 E N 0.535 120.877 120.200 0.237 0.000 2.916 221 E HA 0.515 4.866 4.350 0.002 0.000 0.217 221 E C 0.127 177.051 176.600 0.541 0.000 1.100 221 E CA 0.089 56.693 56.400 0.339 0.000 0.891 221 E CB 0.949 30.779 29.700 0.218 0.000 1.311 221 E HN 0.900 nan 8.360 nan 0.000 0.421 222 S N 0.728 116.775 115.700 0.578 0.000 2.651 222 S HA 0.602 5.073 4.470 0.002 0.000 0.279 222 S C -0.499 174.270 174.600 0.283 0.000 1.148 222 S CA -0.897 57.610 58.200 0.511 0.000 0.837 222 S CB 1.246 64.651 63.200 0.341 0.000 1.138 222 S HN 0.238 nan 8.310 nan 0.000 0.478 223 I N 1.898 122.508 120.570 0.066 0.000 2.339 223 I HA 0.459 4.630 4.170 0.002 0.000 0.290 223 I C -0.964 175.121 176.117 -0.053 0.000 0.994 223 I CA -0.951 60.204 61.300 -0.241 0.000 1.191 223 I CB 1.716 39.402 38.000 -0.523 0.000 1.343 223 I HN 0.425 nan 8.210 nan 0.000 0.458 224 V N 7.170 126.971 119.914 -0.187 0.000 2.483 224 V HA 0.374 4.495 4.120 0.002 0.000 0.295 224 V C -0.033 175.892 176.094 -0.282 0.000 1.035 224 V CA -0.711 61.459 62.300 -0.215 0.000 0.896 224 V CB 2.072 33.705 31.823 -0.317 0.000 0.986 224 V HN 0.393 nan 8.190 nan 0.000 0.447 225 V N 7.033 126.873 119.914 -0.122 0.000 2.305 225 V HA 0.258 4.379 4.120 0.002 0.000 0.275 225 V C -1.676 174.409 176.094 -0.014 0.000 1.020 225 V CA -1.247 60.979 62.300 -0.123 0.000 0.811 225 V CB 1.564 33.298 31.823 -0.148 0.000 1.031 225 V HN 0.730 nan 8.190 nan 0.000 0.439 226 P HA -0.100 nan 4.420 nan 0.000 0.216 226 P C 0.433 177.783 177.300 0.083 0.000 1.150 226 P CA 1.229 64.358 63.100 0.049 0.000 0.837 226 P CB 0.243 31.988 31.700 0.075 0.000 0.786 227 N N -1.496 117.270 118.700 0.111 0.000 2.558 227 N HA 0.079 4.820 4.740 0.002 0.000 0.285 227 N C 0.679 176.241 175.510 0.087 0.000 1.112 227 N CA -0.406 52.709 53.050 0.109 0.000 0.857 227 N CB 1.042 39.607 38.487 0.131 0.000 1.376 227 N HN -0.250 nan 8.380 nan 0.000 0.526 228 R N 2.812 123.294 120.500 -0.030 0.000 2.094 228 R HA -0.174 4.167 4.340 0.002 0.000 0.239 228 R C 0.534 176.735 176.300 -0.164 0.000 1.137 228 R CA 2.069 57.998 56.100 -0.286 0.000 0.943 228 R CB 0.184 30.067 30.300 -0.695 0.000 0.850 228 R HN 0.477 nan 8.270 nan 0.000 0.433 229 E N 0.035 120.169 120.200 -0.110 0.000 2.058 229 E HA -0.153 4.198 4.350 0.002 0.000 0.194 229 E C 2.191 178.768 176.600 -0.039 0.000 0.997 229 E CA 1.292 57.646 56.400 -0.076 0.000 0.801 229 E CB -0.090 29.584 29.700 -0.044 0.000 0.746 229 E HN 0.241 nan 8.360 nan 0.000 0.450 230 R N -0.139 120.380 120.500 0.033 0.000 2.096 230 R HA -0.102 4.239 4.340 0.002 0.000 0.235 230 R C 2.329 178.582 176.300 -0.077 0.000 1.127 230 R CA 1.015 57.136 56.100 0.035 0.000 0.968 230 R CB -0.895 29.545 30.300 0.234 0.000 0.861 230 R HN 0.294 nan 8.270 nan 0.000 0.440 231 F N 1.472 121.375 119.950 -0.078 0.000 2.102 231 F HA -0.194 4.334 4.527 0.001 0.000 0.298 231 F C 2.111 177.805 175.800 -0.177 0.000 1.105 231 F CA 1.200 59.136 58.000 -0.107 0.000 1.239 231 F CB -0.500 38.498 39.000 -0.003 0.000 0.991 231 F HN -0.275 nan 8.300 nan 0.000 0.474 232 V N 0.764 120.494 119.914 -0.307 0.000 2.287 232 V HA -0.351 3.769 4.120 0.002 0.000 0.248 232 V C 2.395 178.277 176.094 -0.353 0.000 1.053 232 V CA 2.448 64.517 62.300 -0.386 0.000 1.027 232 V CB -0.953 30.779 31.823 -0.151 0.000 0.646 232 V HN 0.434 nan 8.190 nan 0.000 0.447 233 Q N -0.724 118.912 119.800 -0.273 0.000 2.079 233 Q HA -0.171 4.170 4.340 0.002 0.000 0.200 233 Q C 2.248 178.055 176.000 -0.321 0.000 0.974 233 Q CA 1.491 57.146 55.803 -0.247 0.000 0.840 233 Q CB -0.076 28.549 28.738 -0.187 0.000 0.898 233 Q HN 0.581 nan 8.270 nan 0.000 0.430 234 E N -0.859 119.057 120.200 -0.474 0.000 2.364 234 E HA 0.023 4.374 4.350 0.002 0.000 0.196 234 E C 1.582 177.909 176.600 -0.455 0.000 0.990 234 E CA 0.526 56.584 56.400 -0.570 0.000 0.886 234 E CB 0.827 29.823 29.700 -1.173 0.000 0.866 234 E HN 0.143 nan 8.360 nan 0.000 0.493 235 V N 0.191 119.826 119.914 -0.465 0.000 3.029 235 V HA -0.010 4.111 4.120 0.002 0.000 0.230 235 V C 1.971 177.892 176.094 -0.289 0.000 1.254 235 V CA 0.188 62.334 62.300 -0.258 0.000 1.276 235 V CB -0.179 31.587 31.823 -0.096 0.000 1.080 235 V HN 0.069 nan 8.190 nan 0.000 0.495 236 L N 1.355 122.125 121.223 -0.754 0.000 1.997 236 L HA -0.234 4.107 4.340 0.002 0.000 0.216 236 L C 2.335 179.100 176.870 -0.176 0.000 1.074 236 L CA 2.583 57.065 54.840 -0.598 0.000 0.763 236 L CB -0.608 40.945 42.059 -0.844 0.000 0.890 236 L HN 0.310 nan 8.230 nan 0.000 0.434 237 K N -0.700 119.563 120.400 -0.229 0.000 2.283 237 K HA -0.225 4.095 4.320 0.002 0.000 0.202 237 K C 2.228 178.718 176.600 -0.184 0.000 1.048 237 K CA 1.261 57.448 56.287 -0.166 0.000 0.948 237 K CB -0.071 32.308 32.500 -0.201 0.000 0.742 237 K HN 0.361 nan 8.250 nan 0.000 0.458 238 K N -0.455 119.813 120.400 -0.220 0.000 2.097 238 K HA -0.179 4.142 4.320 0.002 0.000 0.206 238 K C 1.261 177.545 176.600 -0.527 0.000 1.049 238 K CA 1.612 57.681 56.287 -0.363 0.000 0.933 238 K CB -0.057 32.195 32.500 -0.414 0.000 0.717 238 K HN 0.199 nan 8.250 nan 0.000 0.442 239 Y N -1.428 118.717 120.300 -0.258 0.000 2.479 239 Y HA 0.167 4.718 4.550 0.001 0.000 0.283 239 Y C 0.182 175.704 175.900 -0.630 0.000 1.109 239 Y CA -0.039 57.785 58.100 -0.459 0.000 1.239 239 Y CB 0.553 38.666 38.460 -0.577 0.000 1.108 239 Y HN -0.133 nan 8.280 nan 0.000 0.548 240 F N 1.764 121.707 119.950 -0.012 0.000 2.453 240 F HA 0.321 4.849 4.527 0.002 0.000 0.358 240 F C -0.101 175.665 175.800 -0.056 0.000 1.129 240 F CA -1.512 56.485 58.000 -0.006 0.000 1.200 240 F CB 0.350 39.363 39.000 0.022 0.000 1.431 240 F HN -0.348 nan 8.300 nan 0.000 0.503 241 K N 0.697 121.117 120.400 0.034 0.000 2.485 241 K HA -0.001 4.320 4.320 0.002 0.000 0.277 241 K C 0.340 176.958 176.600 0.030 0.000 0.990 241 K CA 0.136 56.387 56.287 -0.060 0.000 0.994 241 K CB -0.086 32.364 32.500 -0.083 0.000 0.906 241 K HN 0.689 nan 8.250 nan 0.000 0.488 242 H N -1.384 117.692 119.070 0.011 0.000 2.604 242 H HA -0.165 4.392 4.556 0.001 0.000 0.321 242 H C -0.110 175.240 175.328 0.037 0.000 1.132 242 H CA 0.888 56.945 56.048 0.016 0.000 1.129 242 H CB -0.698 29.073 29.762 0.014 0.000 1.526 242 H HN 0.496 nan 8.280 nan 0.000 0.415 243 S N 0.205 115.967 115.700 0.104 0.000 2.632 243 S HA 0.659 5.130 4.470 0.002 0.000 0.289 243 S C -0.440 174.183 174.600 0.038 0.000 1.115 243 S CA -0.381 57.871 58.200 0.086 0.000 0.889 243 S CB 1.402 64.668 63.200 0.109 0.000 1.116 243 S HN 0.564 nan 8.310 nan 0.000 0.486 244 N N 0.343 119.064 118.700 0.036 0.000 2.761 244 N HA 0.417 5.158 4.740 0.002 0.000 0.283 244 N C 0.164 175.736 175.510 0.104 0.000 1.377 244 N CA -0.886 52.197 53.050 0.055 0.000 0.791 244 N CB -0.366 38.158 38.487 0.062 0.000 1.540 244 N HN 0.419 nan 8.380 nan 0.000 0.539 245 F N 0.421 120.359 119.950 -0.021 0.000 2.095 245 F HA 0.021 4.549 4.527 0.001 0.000 0.298 245 F C 2.260 178.067 175.800 0.013 0.000 1.104 245 F CA 2.265 60.275 58.000 0.016 0.000 1.232 245 F CB -0.685 38.282 39.000 -0.056 0.000 0.987 245 F HN 0.684 nan 8.300 nan 0.000 0.475 246 A N -1.065 121.770 122.820 0.026 0.000 1.933 246 A HA -0.169 4.152 4.320 0.002 0.000 0.218 246 A C 2.397 179.900 177.584 -0.134 0.000 1.175 246 A CA 1.978 53.972 52.037 -0.071 0.000 0.628 246 A CB -1.235 17.784 19.000 0.030 0.000 0.814 246 A HN 0.403 nan 8.150 nan 0.000 0.444 247 S N -1.280 114.371 115.700 -0.081 0.000 2.368 247 S HA -0.124 4.347 4.470 0.002 0.000 0.225 247 S C 1.656 176.144 174.600 -0.188 0.000 1.030 247 S CA 1.480 59.617 58.200 -0.104 0.000 0.999 247 S CB -0.473 62.701 63.200 -0.043 0.000 0.844 247 S HN 0.643 nan 8.310 nan 0.000 0.459 248 F N 2.414 122.144 119.950 -0.366 0.000 2.102 248 F HA -0.103 4.424 4.527 0.001 0.000 0.298 248 F C 2.104 177.587 175.800 -0.529 0.000 1.105 248 F CA 1.053 58.768 58.000 -0.474 0.000 1.239 248 F CB -0.710 38.027 39.000 -0.438 0.000 0.991 248 F HN -0.027 nan 8.300 nan 0.000 0.474 249 V N 1.212 120.707 119.914 -0.699 0.000 2.427 249 V HA -0.269 3.852 4.120 0.002 0.000 0.248 249 V C 2.596 178.403 176.094 -0.479 0.000 1.051 249 V CA 2.111 63.979 62.300 -0.720 0.000 1.048 249 V CB -0.867 30.634 31.823 -0.537 0.000 0.666 249 V HN 0.359 nan 8.190 nan 0.000 0.456 250 R N -0.065 120.221 120.500 -0.356 0.000 2.096 250 R HA -0.186 4.155 4.340 0.002 0.000 0.235 250 R C 2.326 178.398 176.300 -0.380 0.000 1.127 250 R CA 1.600 57.538 56.100 -0.270 0.000 0.968 250 R CB -0.164 30.020 30.300 -0.195 0.000 0.861 250 R HN 0.544 nan 8.270 nan 0.000 0.440 251 Q N 0.525 119.984 119.800 -0.568 0.000 2.079 251 Q HA -0.146 4.195 4.340 0.002 0.000 0.200 251 Q C 2.376 177.942 176.000 -0.724 0.000 0.974 251 Q CA 1.264 56.572 55.803 -0.824 0.000 0.840 251 Q CB -0.188 27.645 28.738 -1.508 0.000 0.898 251 Q HN 0.430 nan 8.270 nan 0.000 0.430 252 L N 1.041 121.824 121.223 -0.732 0.000 2.043 252 L HA -0.253 4.088 4.340 0.002 0.000 0.212 252 L C 2.087 178.824 176.870 -0.222 0.000 1.075 252 L CA 1.315 55.894 54.840 -0.436 0.000 0.752 252 L CB -0.610 40.959 42.059 -0.816 0.000 0.891 252 L HN 0.354 nan 8.230 nan 0.000 0.432 253 N N -0.329 118.200 118.700 -0.285 0.000 2.104 253 N HA -0.202 4.539 4.740 0.002 0.000 0.190 253 N C 1.893 177.307 175.510 -0.161 0.000 1.024 253 N CA 1.192 54.129 53.050 -0.187 0.000 0.853 253 N CB -0.128 38.330 38.487 -0.047 0.000 1.008 253 N HN 0.351 nan 8.380 nan 0.000 0.424 254 M N -0.318 119.128 119.600 -0.256 0.000 2.374 254 M HA -0.134 4.347 4.480 0.002 0.000 0.264 254 M C 0.490 176.480 176.300 -0.517 0.000 1.067 254 M CA 1.281 56.351 55.300 -0.383 0.000 1.103 254 M CB 0.019 32.302 32.600 -0.528 0.000 1.402 254 M HN 0.200 nan 8.290 nan 0.000 0.444 255 Y N -0.284 119.982 120.300 -0.058 0.000 2.625 255 Y HA 0.343 4.894 4.550 0.001 0.000 0.285 255 Y C 1.431 177.358 175.900 0.044 0.000 1.168 255 Y CA 0.159 58.303 58.100 0.073 0.000 1.250 255 Y CB -0.055 38.534 38.460 0.215 0.000 1.130 255 Y HN 0.406 nan 8.280 nan 0.000 0.526 256 G N -1.343 107.430 108.800 -0.045 0.000 2.176 256 G HA2 -0.298 3.663 3.960 0.002 0.000 0.253 256 G HA3 -0.298 3.663 3.960 0.002 0.000 0.253 256 G C -0.241 174.330 174.900 -0.548 0.000 0.979 256 G CA -0.355 44.624 45.100 -0.202 0.000 0.641 256 G HN 0.327 nan 8.290 nan 0.000 0.530 257 W N 1.644 122.693 121.300 -0.419 0.000 2.361 257 W HA 0.760 5.420 4.660 0.001 0.000 0.309 257 W C 0.554 176.722 176.519 -0.586 0.000 1.122 257 W CA -0.463 56.667 57.345 -0.358 0.000 1.208 257 W CB 0.766 30.074 29.460 -0.253 0.000 1.246 257 W HN 0.122 nan 8.180 nan 0.000 0.490 258 H N 1.486 120.784 119.070 0.381 0.000 2.768 258 H HA 0.250 4.807 4.556 0.001 0.000 0.371 258 H C -0.526 175.065 175.328 0.439 0.000 1.151 258 H CA -1.376 54.880 56.048 0.347 0.000 1.165 258 H CB 1.984 31.845 29.762 0.164 0.000 1.722 258 H HN 0.282 nan 8.280 nan 0.000 0.543 259 K N 1.805 122.497 120.400 0.486 0.000 2.448 259 K HA 0.133 4.454 4.320 0.002 0.000 0.278 259 K C -0.344 176.284 176.600 0.047 0.000 1.009 259 K CA -0.290 56.074 56.287 0.128 0.000 0.995 259 K CB 0.480 32.975 32.500 -0.009 0.000 0.917 259 K HN 0.235 nan 8.250 nan 0.000 0.481 260 V N 4.743 124.631 119.914 -0.043 0.000 2.715 260 V HA -0.044 4.076 4.120 0.002 0.000 0.299 260 V C 0.603 176.647 176.094 -0.083 0.000 1.054 260 V CA -0.151 62.136 62.300 -0.021 0.000 1.077 260 V CB 1.154 32.968 31.823 -0.016 0.000 0.972 260 V HN 0.864 nan 8.190 nan 0.000 0.484 261 Q N 2.616 122.388 119.800 -0.047 0.000 2.283 261 Q HA -0.042 4.299 4.340 0.002 0.000 0.301 261 Q C -0.376 175.571 176.000 -0.089 0.000 1.063 261 Q CA -0.298 55.467 55.803 -0.064 0.000 0.952 261 Q CB 0.326 29.043 28.738 -0.035 0.000 1.166 261 Q HN 0.725 nan 8.270 nan 0.000 0.381 262 D N 2.393 122.725 120.400 -0.113 0.000 2.488 262 D HA 0.070 4.711 4.640 0.002 0.000 0.238 262 D C -0.965 175.290 176.300 -0.076 0.000 1.138 262 D CA 0.187 54.116 54.000 -0.118 0.000 0.873 262 D CB 0.845 41.573 40.800 -0.120 0.000 1.183 262 D HN 0.250 nan 8.370 nan 0.000 0.458 263 V N 4.456 124.328 119.914 -0.069 0.000 2.394 263 V HA 0.181 4.302 4.120 0.002 0.000 0.282 263 V C 0.320 176.387 176.094 -0.044 0.000 1.031 263 V CA -0.660 61.613 62.300 -0.045 0.000 0.881 263 V CB 1.337 33.139 31.823 -0.034 0.000 0.982 263 V HN 0.320 nan 8.190 nan 0.000 0.451 264 K N 3.425 123.805 120.400 -0.034 0.000 2.211 264 K HA 0.512 4.833 4.320 0.002 0.000 0.275 264 K C -0.364 176.223 176.600 -0.021 0.000 1.024 264 K CA -0.179 56.090 56.287 -0.030 0.000 0.887 264 K CB 1.699 34.183 32.500 -0.026 0.000 1.084 264 K HN 0.601 nan 8.250 nan 0.000 0.463 265 S N 0.926 116.614 115.700 -0.019 0.000 2.525 265 S HA 0.622 5.093 4.470 0.002 0.000 0.290 265 S C 0.493 175.087 174.600 -0.010 0.000 1.152 265 S CA -0.161 58.031 58.200 -0.013 0.000 1.072 265 S CB 1.548 64.740 63.200 -0.012 0.000 1.027 265 S HN 0.914 nan 8.310 nan 0.000 0.500 266 G N 2.354 111.150 108.800 -0.007 0.000 2.622 266 G HA2 -0.301 3.660 3.960 0.002 0.000 0.272 266 G HA3 -0.301 3.660 3.960 0.002 0.000 0.272 266 G C 0.958 175.855 174.900 -0.005 0.000 1.308 266 G CA 0.159 45.256 45.100 -0.005 0.000 0.919 266 G HN 1.343 nan 8.290 nan 0.000 0.565 267 S N -1.199 114.499 115.700 -0.004 0.000 2.507 267 S HA 0.037 4.508 4.470 0.002 0.000 0.235 267 S C 1.996 176.594 174.600 -0.004 0.000 0.988 267 S CA 1.956 60.153 58.200 -0.004 0.000 0.944 267 S CB 0.005 63.204 63.200 -0.002 0.000 0.762 267 S HN 0.505 nan 8.310 nan 0.000 0.526 268 M N 0.825 120.422 119.600 -0.005 0.000 2.502 268 M HA 0.392 4.872 4.480 0.002 0.000 0.243 268 M C 0.430 176.725 176.300 -0.008 0.000 1.130 268 M CA 0.126 55.423 55.300 -0.006 0.000 1.055 268 M CB -0.932 31.665 32.600 -0.005 0.000 1.457 268 M HN 0.320 nan 8.290 nan 0.000 0.488 269 L N 1.419 122.636 121.223 -0.010 0.000 3.678 269 L HA -0.226 4.114 4.340 0.002 0.000 0.425 269 L C 0.341 177.200 176.870 -0.018 0.000 1.240 269 L CA 0.017 54.849 54.840 -0.014 0.000 0.876 269 L CB -2.421 39.629 42.059 -0.014 0.000 1.766 269 L HN 0.414 nan 8.230 nan 0.000 0.917 270 S N -0.860 114.830 115.700 -0.017 0.000 2.632 270 S HA 0.638 5.109 4.470 0.002 0.000 0.271 270 S C -0.126 174.457 174.600 -0.028 0.000 1.260 270 S CA -0.532 57.657 58.200 -0.019 0.000 1.010 270 S CB 2.732 65.924 63.200 -0.013 0.000 0.965 270 S HN 0.397 nan 8.310 nan 0.000 0.534 271 N N 0.382 119.061 118.700 -0.034 0.000 2.324 271 N HA 0.280 5.021 4.740 0.002 0.000 0.285 271 N C -1.882 173.602 175.510 -0.043 0.000 1.076 271 N CA -0.457 52.562 53.050 -0.052 0.000 0.864 271 N CB 1.509 39.949 38.487 -0.079 0.000 1.632 271 N HN 0.668 nan 8.380 nan 0.000 0.478 272 N N 2.112 120.787 118.700 -0.042 0.000 2.402 272 N HA 0.064 4.805 4.740 0.002 0.000 0.252 272 N C 0.081 175.572 175.510 -0.031 0.000 1.118 272 N CA 0.105 53.143 53.050 -0.019 0.000 0.945 272 N CB 0.933 39.417 38.487 -0.005 0.000 1.147 272 N HN 0.685 nan 8.380 nan 0.000 0.495 273 D N 1.697 122.094 120.400 -0.005 0.000 2.263 273 D HA -0.041 4.600 4.640 0.002 0.000 0.208 273 D C 0.813 177.204 176.300 0.152 0.000 0.971 273 D CA 1.101 55.113 54.000 0.019 0.000 0.867 273 D CB 0.409 41.245 40.800 0.059 0.000 0.929 273 D HN 0.447 nan 8.370 nan 0.000 0.492 274 S N -0.792 114.986 115.700 0.130 0.000 2.562 274 S HA 0.025 4.496 4.470 0.002 0.000 0.221 274 S C 0.916 175.661 174.600 0.240 0.000 0.975 274 S CA -0.230 58.076 58.200 0.176 0.000 0.918 274 S CB 0.098 63.346 63.200 0.080 0.000 0.772 274 S HN 0.224 nan 8.310 nan 0.000 0.531 275 R N 0.513 121.105 120.500 0.153 0.000 2.229 275 R HA 0.292 4.633 4.340 0.002 0.000 0.328 275 R C -1.960 174.375 176.300 0.059 0.000 1.009 275 R CA -0.436 55.732 56.100 0.114 0.000 0.864 275 R CB 0.513 30.822 30.300 0.015 0.000 1.085 275 R HN 0.097 nan 8.270 nan 0.000 0.453 276 W N 2.662 123.877 121.300 -0.142 0.000 2.785 276 W HA 0.365 5.026 4.660 0.001 0.000 0.333 276 W C -0.526 175.762 176.519 -0.384 0.000 1.062 276 W CA -0.574 56.603 57.345 -0.279 0.000 1.233 276 W CB 1.822 31.144 29.460 -0.230 0.000 1.413 276 W HN 0.514 nan 8.180 nan 0.000 0.489 277 E N 2.414 122.413 120.200 -0.335 0.000 2.234 277 E HA 0.562 4.913 4.350 0.002 0.000 0.266 277 E C -1.737 174.678 176.600 -0.308 0.000 0.877 277 E CA -0.667 55.605 56.400 -0.215 0.000 0.758 277 E CB 1.317 30.966 29.700 -0.085 0.000 1.170 277 E HN 0.229 nan 8.360 nan 0.000 0.415 278 F N 2.442 122.492 119.950 0.166 0.000 2.482 278 F HA 0.310 4.837 4.527 0.001 0.000 0.331 278 F C 0.115 176.178 175.800 0.438 0.000 1.115 278 F CA -0.738 57.422 58.000 0.268 0.000 0.955 278 F CB 1.675 40.800 39.000 0.209 0.000 1.136 278 F HN 0.358 nan 8.300 nan 0.000 0.452 279 E N 0.569 121.118 120.200 0.581 0.000 2.244 279 E HA 0.442 4.793 4.350 0.002 0.000 0.266 279 E C -1.547 175.113 176.600 0.100 0.000 0.914 279 E CA -1.223 55.426 56.400 0.415 0.000 0.794 279 E CB 2.141 31.988 29.700 0.245 0.000 1.210 279 E HN 0.511 nan 8.360 nan 0.000 0.414 280 N N 0.669 119.114 118.700 -0.424 0.000 2.438 280 N HA -0.011 4.730 4.740 0.002 0.000 0.282 280 N C 0.730 176.091 175.510 -0.248 0.000 1.037 280 N CA -0.393 52.173 53.050 -0.807 0.000 0.942 280 N CB 1.050 38.775 38.487 -1.269 0.000 1.136 280 N HN 0.661 nan 8.380 nan 0.000 0.481 281 E N 2.560 122.677 120.200 -0.139 0.000 2.209 281 E HA -0.258 4.093 4.350 0.002 0.000 0.196 281 E C 0.751 177.288 176.600 -0.105 0.000 0.993 281 E CA 1.077 57.459 56.400 -0.030 0.000 0.819 281 E CB -0.067 29.659 29.700 0.045 0.000 0.745 281 E HN 0.584 nan 8.360 nan 0.000 0.477 282 R N 0.083 120.465 120.500 -0.197 0.000 2.299 282 R HA 0.090 4.431 4.340 0.002 0.000 0.197 282 R C -0.033 175.903 176.300 -0.607 0.000 0.971 282 R CA 0.495 56.382 56.100 -0.355 0.000 1.030 282 R CB 0.072 30.141 30.300 -0.384 0.000 0.932 282 R HN 0.335 nan 8.270 nan 0.000 0.477 283 H N -0.487 118.548 119.070 -0.059 0.000 2.488 283 H HA 0.360 4.917 4.556 0.001 0.000 0.237 283 H C -0.558 174.776 175.328 0.010 0.000 1.395 283 H CA -0.411 55.629 56.048 -0.014 0.000 1.491 283 H CB 1.103 30.871 29.762 0.009 0.000 1.567 283 H HN 0.137 nan 8.280 nan 0.000 0.508 284 A N 0.000 122.866 122.820 0.076 0.000 2.254 284 A HA 0.000 4.321 4.320 0.002 0.000 0.244 284 A CA 0.000 52.078 52.037 0.068 0.000 0.836 284 A CB 0.000 19.019 19.000 0.031 0.000 0.831 284 A HN 0.000 nan 8.150 nan 0.000 0.486