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_A DATA FIRST_RESID 195 DATA SEQUENCE PAFVNKLWSM VNDKSNEKFI HWSTSGESIV VPNRERFVQE VLKKYFKHSN DATA SEQUENCE FASFVRQLNM YGWHKVQDVK SGSMLSNNDS RWEFENERH 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 0.000 177.300 177.300 -0.000 0.000 1.155 195 P CA 0.000 63.122 63.100 0.037 0.000 0.800 195 P CB 0.000 31.751 31.700 0.085 0.000 0.726 196 A N 0.380 123.229 122.820 0.047 0.000 1.908 196 A HA -0.099 4.224 4.320 0.004 0.000 0.218 196 A C 2.057 179.657 177.584 0.027 0.000 1.181 196 A CA 1.887 53.945 52.037 0.036 0.000 0.627 196 A CB -1.077 17.962 19.000 0.064 0.000 0.818 196 A HN 0.255 nan 8.150 nan 0.000 0.445 197 F N 0.890 120.792 119.950 -0.080 0.000 2.075 197 F HA -0.173 4.357 4.527 0.004 0.000 0.297 197 F C 2.272 177.947 175.800 -0.208 0.000 1.113 197 F CA 1.978 59.938 58.000 -0.067 0.000 1.218 197 F CB -0.609 38.296 39.000 -0.159 0.000 0.984 197 F HN 0.028 nan 8.300 nan 0.000 0.472 198 V N 0.827 120.469 119.914 -0.452 0.000 2.252 198 V HA -0.398 3.725 4.120 0.004 0.000 0.249 198 V C 2.104 177.961 176.094 -0.396 0.000 1.056 198 V CA 2.522 64.493 62.300 -0.548 0.000 1.022 198 V CB -1.095 30.567 31.823 -0.269 0.000 0.641 198 V HN 0.370 nan 8.190 nan 0.000 0.445 199 N N -0.499 118.103 118.700 -0.164 0.000 2.166 199 N HA -0.157 4.585 4.740 0.004 0.000 0.186 199 N C 1.855 177.286 175.510 -0.131 0.000 1.019 199 N CA 1.184 54.201 53.050 -0.055 0.000 0.856 199 N CB -0.160 38.318 38.487 -0.016 0.000 0.993 199 N HN 0.459 nan 8.380 nan 0.000 0.426 200 K N -0.027 120.224 120.400 -0.248 0.000 2.062 200 K HA -0.081 4.242 4.320 0.004 0.000 0.205 200 K C 1.794 178.201 176.600 -0.322 0.000 1.051 200 K CA 0.580 56.692 56.287 -0.291 0.000 0.941 200 K CB -0.212 31.973 32.500 -0.526 0.000 0.719 200 K HN 0.108 nan 8.250 nan 0.000 0.440 201 L N 0.325 121.200 121.223 -0.580 0.000 1.970 201 L HA -0.166 4.176 4.340 0.004 0.000 0.212 201 L C 1.781 178.269 176.870 -0.637 0.000 1.071 201 L CA 1.860 56.225 54.840 -0.792 0.000 0.751 201 L CB -0.654 40.520 42.059 -1.476 0.000 0.889 201 L HN 0.260 nan 8.230 nan 0.000 0.432 202 W N -0.306 120.858 121.300 -0.226 0.000 2.388 202 W HA -0.145 4.518 4.660 0.004 0.000 0.294 202 W C 2.896 179.362 176.519 -0.089 0.000 1.212 202 W CA 0.901 58.172 57.345 -0.124 0.000 1.271 202 W CB -0.716 28.711 29.460 -0.055 0.000 1.126 202 W HN 0.408 nan 8.180 nan 0.000 0.535 203 S N 0.219 115.976 115.700 0.095 0.000 2.419 203 S HA -0.267 4.206 4.470 0.004 0.000 0.235 203 S C 1.741 176.339 174.600 -0.002 0.000 1.019 203 S CA 1.481 59.735 58.200 0.091 0.000 0.982 203 S CB -0.535 62.728 63.200 0.104 0.000 0.789 203 S HN 0.410 nan 8.310 nan 0.000 0.490 204 M N 0.830 120.282 119.600 -0.246 0.000 2.191 204 M HA 0.078 4.560 4.480 0.004 0.000 0.262 204 M C 1.951 178.122 176.300 -0.214 0.000 1.083 204 M CA 1.294 56.251 55.300 -0.571 0.000 1.154 204 M CB -0.122 32.022 32.600 -0.760 0.000 1.344 204 M HN 0.253 nan 8.290 nan 0.000 0.431 205 V N 1.381 121.226 119.914 -0.116 0.000 2.427 205 V HA -0.192 3.930 4.120 0.004 0.000 0.248 205 V C 1.369 177.535 176.094 0.121 0.000 1.051 205 V CA 1.472 63.749 62.300 -0.038 0.000 1.048 205 V CB -0.898 30.848 31.823 -0.128 0.000 0.666 205 V HN 0.514 nan 8.190 nan 0.000 0.456 206 N N 0.269 119.100 118.700 0.218 0.000 2.313 206 N HA 0.037 4.780 4.740 0.004 0.000 0.207 206 N C 0.086 175.693 175.510 0.163 0.000 1.141 206 N CA 0.200 53.396 53.050 0.243 0.000 0.830 206 N CB -0.030 38.614 38.487 0.262 0.000 1.008 206 N HN 0.436 nan 8.380 nan 0.000 0.481 207 D N 0.974 121.452 120.400 0.130 0.000 2.329 207 D HA 0.127 4.770 4.640 0.004 0.000 0.232 207 D C 0.927 177.303 176.300 0.128 0.000 1.088 207 D CA -0.348 53.727 54.000 0.125 0.000 0.835 207 D CB 1.039 41.925 40.800 0.143 0.000 1.078 207 D HN -0.217 nan 8.370 nan 0.000 0.495 208 K N 1.639 122.108 120.400 0.116 0.000 2.218 208 K HA -0.129 4.194 4.320 0.004 0.000 0.205 208 K C 1.704 178.370 176.600 0.109 0.000 1.046 208 K CA 0.876 57.226 56.287 0.105 0.000 0.933 208 K CB -0.407 32.141 32.500 0.080 0.000 0.728 208 K HN 0.495 nan 8.250 nan 0.000 0.454 209 S N 1.167 116.940 115.700 0.122 0.000 2.474 209 S HA -0.055 4.417 4.470 0.004 0.000 0.235 209 S C 1.304 176.022 174.600 0.197 0.000 0.997 209 S CA 0.748 59.032 58.200 0.139 0.000 0.949 209 S CB -0.138 63.144 63.200 0.137 0.000 0.766 209 S HN 0.215 nan 8.310 nan 0.000 0.517 210 N N 1.290 120.114 118.700 0.206 0.000 2.336 210 N HA 0.099 4.842 4.740 0.004 0.000 0.189 210 N C 1.314 176.981 175.510 0.261 0.000 1.113 210 N CA 0.577 53.800 53.050 0.288 0.000 0.858 210 N CB -0.023 38.584 38.487 0.200 0.000 0.970 210 N HN 0.570 nan 8.380 nan 0.000 0.471 211 E N 2.025 122.322 120.200 0.161 0.000 2.136 211 E HA -0.228 4.125 4.350 0.004 0.000 0.202 211 E C 1.306 177.942 176.600 0.061 0.000 1.019 211 E CA 1.685 58.152 56.400 0.112 0.000 0.819 211 E CB 0.103 29.825 29.700 0.038 0.000 0.739 211 E HN -0.010 nan 8.360 nan 0.000 0.458 212 K N -1.082 119.226 120.400 -0.154 0.000 2.211 212 K HA -0.006 4.316 4.320 0.004 0.000 0.203 212 K C 1.569 177.909 176.600 -0.433 0.000 1.050 212 K CA 1.159 57.197 56.287 -0.415 0.000 0.945 212 K CB -0.180 31.821 32.500 -0.832 0.000 0.732 212 K HN 0.253 nan 8.250 nan 0.000 0.451 213 F N -1.050 118.997 119.950 0.162 0.000 2.582 213 F HA 0.356 4.886 4.527 0.005 0.000 0.290 213 F C 0.667 176.540 175.800 0.121 0.000 1.115 213 F CA -0.263 57.842 58.000 0.174 0.000 1.445 213 F CB 0.515 39.645 39.000 0.217 0.000 1.126 213 F HN -0.186 nan 8.300 nan 0.000 0.574 214 I N 0.418 121.123 120.570 0.226 0.000 2.743 214 I HA 0.289 4.461 4.170 0.004 0.000 0.292 214 I C -1.529 174.600 176.117 0.020 0.000 1.343 214 I CA -0.475 60.815 61.300 -0.017 0.000 1.038 214 I CB 1.684 39.651 38.000 -0.056 0.000 1.311 214 I HN 0.169 nan 8.210 nan 0.000 0.426 215 H N 2.772 121.814 119.070 -0.048 0.000 3.024 215 H HA 0.206 4.764 4.556 0.005 0.000 0.324 215 H C -2.090 173.220 175.328 -0.031 0.000 1.347 215 H CA -0.969 55.068 56.048 -0.020 0.000 1.182 215 H CB 0.353 30.150 29.762 0.058 0.000 1.889 215 H HN 0.609 nan 8.280 nan 0.000 0.528 216 W N 1.617 123.072 121.300 0.258 0.000 2.170 216 W HA 0.210 4.873 4.660 0.004 0.000 0.342 216 W C 1.236 177.939 176.519 0.307 0.000 1.294 216 W CA 0.565 58.037 57.345 0.212 0.000 1.246 216 W CB 0.773 30.333 29.460 0.166 0.000 1.156 216 W HN 0.562 nan 8.180 nan 0.000 0.572 217 S N 1.422 117.410 115.700 0.480 0.000 2.568 217 S HA 0.003 4.475 4.470 0.004 0.000 0.282 217 S C 1.156 175.938 174.600 0.304 0.000 1.338 217 S CA 0.161 58.574 58.200 0.355 0.000 1.045 217 S CB 0.872 64.237 63.200 0.275 0.000 0.873 217 S HN 0.533 nan 8.310 nan 0.000 0.516 218 T N 3.010 117.700 114.554 0.227 0.000 2.737 218 T HA -0.006 4.347 4.350 0.004 0.000 0.265 218 T C 0.686 175.458 174.700 0.119 0.000 1.038 218 T CA 1.453 63.637 62.100 0.140 0.000 1.144 218 T CB -0.317 68.608 68.868 0.095 0.000 0.866 218 T HN 0.832 nan 8.240 nan 0.000 0.434 219 S N 0.200 115.972 115.700 0.120 0.000 2.498 219 S HA 0.709 5.182 4.470 0.004 0.000 0.317 219 S C 0.053 174.724 174.600 0.118 0.000 1.090 219 S CA -0.224 58.034 58.200 0.097 0.000 1.089 219 S CB 1.809 65.051 63.200 0.071 0.000 0.997 219 S HN 0.804 nan 8.310 nan 0.000 0.470 220 G N 2.210 111.079 108.800 0.116 0.000 2.434 220 G HA2 0.035 3.998 3.960 0.004 0.000 0.671 220 G HA3 0.035 3.998 3.960 0.004 0.000 0.671 220 G C -1.072 173.942 174.900 0.191 0.000 1.280 220 G CA -0.835 44.348 45.100 0.137 0.000 0.975 220 G HN 0.706 nan 8.290 nan 0.000 0.510 221 E N 0.251 120.594 120.200 0.238 0.000 3.659 221 E HA 0.487 4.839 4.350 0.004 0.000 0.217 221 E C 0.239 177.174 176.600 0.559 0.000 1.141 221 E CA 0.204 56.810 56.400 0.344 0.000 1.340 221 E CB 0.818 30.659 29.700 0.235 0.000 1.295 221 E HN 0.810 nan 8.360 nan 0.000 0.434 222 S N -0.577 115.450 115.700 0.545 0.000 2.671 222 S HA 0.613 5.085 4.470 0.004 0.000 0.299 222 S C -0.242 174.557 174.600 0.331 0.000 1.116 222 S CA -0.879 57.629 58.200 0.513 0.000 0.912 222 S CB 1.364 64.763 63.200 0.331 0.000 1.130 222 S HN 0.150 nan 8.310 nan 0.000 0.501 223 I N 1.795 122.442 120.570 0.130 0.000 2.336 223 I HA 0.441 4.614 4.170 0.004 0.000 0.292 223 I C -0.963 175.150 176.117 -0.007 0.000 0.991 223 I CA -0.870 60.311 61.300 -0.198 0.000 1.227 223 I CB 1.680 39.412 38.000 -0.447 0.000 1.366 223 I HN 0.396 nan 8.210 nan 0.000 0.466 224 V N 7.338 127.153 119.914 -0.164 0.000 2.459 224 V HA 0.353 4.476 4.120 0.004 0.000 0.295 224 V C -0.114 175.820 176.094 -0.267 0.000 1.029 224 V CA -0.665 61.516 62.300 -0.199 0.000 0.874 224 V CB 2.112 33.745 31.823 -0.317 0.000 0.985 224 V HN 0.381 nan 8.190 nan 0.000 0.438 225 V N 7.606 127.456 119.914 -0.107 0.000 2.266 225 V HA 0.253 4.376 4.120 0.004 0.000 0.271 225 V C -1.676 174.411 176.094 -0.011 0.000 1.032 225 V CA -1.259 60.976 62.300 -0.108 0.000 0.806 225 V CB 1.525 33.279 31.823 -0.115 0.000 1.052 225 V HN 0.750 nan 8.190 nan 0.000 0.449 226 P HA -0.101 nan 4.420 nan 0.000 0.218 226 P C 0.452 177.792 177.300 0.068 0.000 1.148 226 P CA 1.194 64.316 63.100 0.036 0.000 0.822 226 P CB 0.251 31.987 31.700 0.061 0.000 0.784 227 N N -1.381 117.373 118.700 0.090 0.000 2.558 227 N HA 0.080 4.822 4.740 0.004 0.000 0.285 227 N C 0.702 176.262 175.510 0.083 0.000 1.112 227 N CA -0.373 52.733 53.050 0.093 0.000 0.857 227 N CB 1.058 39.609 38.487 0.108 0.000 1.376 227 N HN -0.249 nan 8.380 nan 0.000 0.526 228 R N 2.721 123.204 120.500 -0.029 0.000 2.094 228 R HA -0.189 4.153 4.340 0.004 0.000 0.239 228 R C 0.570 176.783 176.300 -0.145 0.000 1.137 228 R CA 2.131 58.068 56.100 -0.273 0.000 0.943 228 R CB 0.188 30.101 30.300 -0.645 0.000 0.850 228 R HN 0.470 nan 8.270 nan 0.000 0.433 229 E N -0.013 120.132 120.200 -0.091 0.000 2.077 229 E HA -0.135 4.217 4.350 0.004 0.000 0.193 229 E C 2.184 178.781 176.600 -0.005 0.000 0.989 229 E CA 1.269 57.635 56.400 -0.056 0.000 0.800 229 E CB -0.078 29.605 29.700 -0.029 0.000 0.746 229 E HN 0.298 nan 8.360 nan 0.000 0.452 230 R N -0.372 120.176 120.500 0.079 0.000 2.092 230 R HA -0.070 4.273 4.340 0.004 0.000 0.231 230 R C 2.312 178.663 176.300 0.084 0.000 1.119 230 R CA 0.954 57.135 56.100 0.135 0.000 0.970 230 R CB -0.576 29.917 30.300 0.321 0.000 0.864 230 R HN 0.275 nan 8.270 nan 0.000 0.440 231 F N 1.663 121.629 119.950 0.027 0.000 2.102 231 F HA -0.191 4.339 4.527 0.004 0.000 0.298 231 F C 2.112 177.830 175.800 -0.138 0.000 1.105 231 F CA 1.186 59.165 58.000 -0.035 0.000 1.239 231 F CB -0.473 38.526 39.000 -0.001 0.000 0.991 231 F HN -0.308 nan 8.300 nan 0.000 0.474 232 V N 0.545 120.284 119.914 -0.291 0.000 2.287 232 V HA -0.336 3.786 4.120 0.004 0.000 0.248 232 V C 2.424 178.320 176.094 -0.329 0.000 1.053 232 V CA 2.304 64.376 62.300 -0.379 0.000 1.027 232 V CB -0.949 30.793 31.823 -0.135 0.000 0.646 232 V HN 0.433 nan 8.190 nan 0.000 0.447 233 Q N -0.308 119.354 119.800 -0.230 0.000 2.079 233 Q HA -0.164 4.178 4.340 0.004 0.000 0.200 233 Q C 2.100 177.941 176.000 -0.265 0.000 0.974 233 Q CA 1.678 57.364 55.803 -0.195 0.000 0.840 233 Q CB -0.069 28.595 28.738 -0.124 0.000 0.898 233 Q HN 0.600 nan 8.270 nan 0.000 0.430 234 E N -1.308 118.650 120.200 -0.404 0.000 2.216 234 E HA 0.051 4.404 4.350 0.004 0.000 0.192 234 E C 1.726 178.030 176.600 -0.495 0.000 0.973 234 E CA 0.821 56.895 56.400 -0.543 0.000 0.851 234 E CB 0.498 29.543 29.700 -1.091 0.000 0.804 234 E HN 0.254 nan 8.360 nan 0.000 0.477 235 V N 0.463 120.064 119.914 -0.522 0.000 2.854 235 V HA -0.009 4.114 4.120 0.004 0.000 0.236 235 V C 2.125 178.040 176.094 -0.299 0.000 1.157 235 V CA 0.284 62.393 62.300 -0.318 0.000 1.187 235 V CB -0.263 31.415 31.823 -0.242 0.000 0.949 235 V HN 0.073 nan 8.190 nan 0.000 0.488 236 L N 1.951 122.719 121.223 -0.760 0.000 2.012 236 L HA -0.164 4.178 4.340 0.004 0.000 0.210 236 L C 2.341 179.127 176.870 -0.141 0.000 1.073 236 L CA 2.392 56.895 54.840 -0.562 0.000 0.748 236 L CB -0.678 40.855 42.059 -0.877 0.000 0.891 236 L HN 0.501 nan 8.230 nan 0.000 0.431 237 K N -1.268 119.021 120.400 -0.186 0.000 2.569 237 K HA -0.084 4.238 4.320 0.004 0.000 0.193 237 K C 1.525 178.081 176.600 -0.074 0.000 1.026 237 K CA 0.724 56.961 56.287 -0.083 0.000 1.093 237 K CB -0.015 32.426 32.500 -0.098 0.000 0.849 237 K HN 0.349 nan 8.250 nan 0.000 0.509 238 K N -0.430 119.925 120.400 -0.074 0.000 2.306 238 K HA 0.080 4.402 4.320 0.004 0.000 0.200 238 K C 1.103 177.569 176.600 -0.224 0.000 1.083 238 K CA 0.357 56.556 56.287 -0.147 0.000 0.959 238 K CB 0.106 32.506 32.500 -0.167 0.000 0.994 238 K HN 0.110 nan 8.250 nan 0.000 0.492 239 Y N -0.818 119.393 120.300 -0.148 0.000 2.397 239 Y HA 0.082 4.634 4.550 0.004 0.000 0.292 239 Y C 0.450 176.074 175.900 -0.459 0.000 1.115 239 Y CA 0.547 58.476 58.100 -0.285 0.000 1.208 239 Y CB 0.497 38.788 38.460 -0.280 0.000 1.046 239 Y HN -0.135 nan 8.280 nan 0.000 0.552 240 F N 1.505 121.481 119.950 0.042 0.000 2.449 240 F HA 0.284 4.813 4.527 0.003 0.000 0.329 240 F C -0.158 175.646 175.800 0.007 0.000 1.245 240 F CA -1.414 56.605 58.000 0.032 0.000 1.193 240 F CB 0.228 39.257 39.000 0.048 0.000 1.425 240 F HN -0.338 nan 8.300 nan 0.000 0.544 241 K N 0.399 120.858 120.400 0.099 0.000 2.518 241 K HA -0.085 4.237 4.320 0.004 0.000 0.276 241 K C 0.700 177.410 176.600 0.184 0.000 0.974 241 K CA 0.251 56.588 56.287 0.083 0.000 0.986 241 K CB -0.037 32.477 32.500 0.023 0.000 0.901 241 K HN 0.741 nan 8.250 nan 0.000 0.497 242 H N -1.233 117.850 119.070 0.022 0.000 2.692 242 H HA -0.209 4.349 4.556 0.004 0.000 0.316 242 H C -0.643 174.712 175.328 0.044 0.000 1.176 242 H CA 0.499 56.561 56.048 0.024 0.000 1.142 242 H CB -0.426 29.349 29.762 0.020 0.000 1.475 242 H HN 0.569 nan 8.280 nan 0.000 0.423 243 S N -0.203 115.571 115.700 0.122 0.000 2.732 243 S HA 0.642 5.115 4.470 0.004 0.000 0.293 243 S C -0.862 173.751 174.600 0.022 0.000 1.159 243 S CA -0.175 58.051 58.200 0.043 0.000 0.847 243 S CB 1.859 65.118 63.200 0.099 0.000 1.169 243 S HN 0.693 nan 8.310 nan 0.000 0.501 244 N N -0.580 118.121 118.700 0.002 0.000 2.853 244 N HA 0.327 5.069 4.740 0.004 0.000 0.258 244 N C 0.092 175.643 175.510 0.068 0.000 1.444 244 N CA -0.736 52.332 53.050 0.031 0.000 0.837 244 N CB 0.450 38.960 38.487 0.037 0.000 1.489 244 N HN 0.429 nan 8.380 nan 0.000 0.529 245 F N 1.206 121.132 119.950 -0.040 0.000 2.069 245 F HA -0.076 4.454 4.527 0.006 0.000 0.298 245 F C 2.600 178.400 175.800 0.000 0.000 1.113 245 F CA 2.310 60.305 58.000 -0.008 0.000 1.214 245 F CB -0.667 38.285 39.000 -0.080 0.000 0.978 245 F HN 0.774 nan 8.300 nan 0.000 0.474 246 A N -1.082 121.748 122.820 0.016 0.000 1.917 246 A HA -0.263 4.060 4.320 0.004 0.000 0.219 246 A C 2.393 179.889 177.584 -0.147 0.000 1.182 246 A CA 2.233 54.225 52.037 -0.075 0.000 0.633 246 A CB -1.528 17.483 19.000 0.018 0.000 0.819 246 A HN 0.461 nan 8.150 nan 0.000 0.448 247 S N -1.669 113.969 115.700 -0.104 0.000 2.368 247 S HA -0.167 4.305 4.470 0.004 0.000 0.225 247 S C 1.765 176.234 174.600 -0.218 0.000 1.030 247 S CA 1.657 59.776 58.200 -0.135 0.000 0.999 247 S CB -0.529 62.617 63.200 -0.090 0.000 0.844 247 S HN 0.608 nan 8.310 nan 0.000 0.459 248 F N 2.145 121.860 119.950 -0.392 0.000 2.102 248 F HA -0.026 4.504 4.527 0.004 0.000 0.298 248 F C 2.089 177.563 175.800 -0.543 0.000 1.105 248 F CA 1.550 59.252 58.000 -0.496 0.000 1.239 248 F CB -0.745 37.967 39.000 -0.479 0.000 0.991 248 F HN 0.066 nan 8.300 nan 0.000 0.474 249 V N 1.404 120.919 119.914 -0.665 0.000 2.407 249 V HA -0.297 3.826 4.120 0.004 0.000 0.248 249 V C 2.618 178.440 176.094 -0.452 0.000 1.055 249 V CA 2.236 64.141 62.300 -0.658 0.000 1.049 249 V CB -0.900 30.642 31.823 -0.469 0.000 0.662 249 V HN 0.380 nan 8.190 nan 0.000 0.455 250 R N -0.305 119.986 120.500 -0.349 0.000 2.096 250 R HA -0.176 4.167 4.340 0.004 0.000 0.235 250 R C 2.317 178.396 176.300 -0.369 0.000 1.127 250 R CA 1.524 57.467 56.100 -0.261 0.000 0.968 250 R CB -0.168 30.016 30.300 -0.194 0.000 0.861 250 R HN 0.533 nan 8.270 nan 0.000 0.440 251 Q N 0.387 119.836 119.800 -0.584 0.000 2.079 251 Q HA -0.123 4.219 4.340 0.004 0.000 0.200 251 Q C 2.302 177.826 176.000 -0.794 0.000 0.974 251 Q CA 1.186 56.472 55.803 -0.863 0.000 0.840 251 Q CB -0.018 27.801 28.738 -1.531 0.000 0.898 251 Q HN 0.431 nan 8.270 nan 0.000 0.430 252 L N 0.762 121.528 121.223 -0.762 0.000 2.046 252 L HA -0.231 4.112 4.340 0.004 0.000 0.208 252 L C 1.981 178.724 176.870 -0.213 0.000 1.077 252 L CA 1.200 55.785 54.840 -0.425 0.000 0.747 252 L CB -0.470 41.144 42.059 -0.742 0.000 0.896 252 L HN 0.334 nan 8.230 nan 0.000 0.432 253 N N -0.390 118.154 118.700 -0.260 0.000 2.166 253 N HA -0.186 4.556 4.740 0.004 0.000 0.186 253 N C 1.853 177.274 175.510 -0.149 0.000 1.019 253 N CA 1.183 54.129 53.050 -0.174 0.000 0.856 253 N CB -0.081 38.396 38.487 -0.015 0.000 0.993 253 N HN 0.358 nan 8.380 nan 0.000 0.426 254 M N -0.470 119.019 119.600 -0.185 0.000 2.319 254 M HA -0.110 4.372 4.480 0.004 0.000 0.265 254 M C 0.695 176.780 176.300 -0.359 0.000 1.068 254 M CA 1.239 56.393 55.300 -0.244 0.000 1.118 254 M CB -0.218 32.205 32.600 -0.294 0.000 1.395 254 M HN 0.189 nan 8.290 nan 0.000 0.435 255 Y N 0.321 120.580 120.300 -0.068 0.000 2.493 255 Y HA 0.264 4.816 4.550 0.003 0.000 0.275 255 Y C 1.525 177.474 175.900 0.081 0.000 1.183 255 Y CA 0.498 58.641 58.100 0.071 0.000 1.258 255 Y CB 0.074 38.654 38.460 0.201 0.000 1.108 255 Y HN 0.476 nan 8.280 nan 0.000 0.521 256 G N -1.548 107.221 108.800 -0.053 0.000 2.176 256 G HA2 -0.270 3.692 3.960 0.004 0.000 0.232 256 G HA3 -0.270 3.692 3.960 0.004 0.000 0.232 256 G C -0.331 174.228 174.900 -0.568 0.000 0.986 256 G CA -0.500 44.458 45.100 -0.236 0.000 0.643 256 G HN 0.264 nan 8.290 nan 0.000 0.522 257 W N 1.888 122.954 121.300 -0.391 0.000 2.361 257 W HA 0.779 5.440 4.660 0.003 0.000 0.309 257 W C 0.530 176.781 176.519 -0.446 0.000 1.122 257 W CA -0.441 56.721 57.345 -0.305 0.000 1.208 257 W CB 0.783 30.113 29.460 -0.216 0.000 1.246 257 W HN 0.116 nan 8.180 nan 0.000 0.490 258 H N 1.324 120.596 119.070 0.337 0.000 2.797 258 H HA 0.278 4.837 4.556 0.004 0.000 0.372 258 H C -0.561 175.019 175.328 0.419 0.000 1.168 258 H CA -1.345 54.901 56.048 0.331 0.000 1.163 258 H CB 1.999 31.848 29.762 0.144 0.000 1.778 258 H HN 0.261 nan 8.280 nan 0.000 0.551 259 K N 1.547 122.230 120.400 0.473 0.000 2.401 259 K HA 0.168 4.491 4.320 0.004 0.000 0.278 259 K C -0.474 176.149 176.600 0.038 0.000 1.018 259 K CA -0.303 56.057 56.287 0.122 0.000 0.981 259 K CB 0.500 33.002 32.500 0.002 0.000 0.933 259 K HN 0.216 nan 8.250 nan 0.000 0.477 260 V N 5.035 124.918 119.914 -0.052 0.000 2.583 260 V HA -0.009 4.114 4.120 0.004 0.000 0.287 260 V C 0.502 176.540 176.094 -0.093 0.000 1.051 260 V CA -0.291 61.991 62.300 -0.031 0.000 1.010 260 V CB 1.193 33.008 31.823 -0.013 0.000 0.988 260 V HN 0.877 nan 8.190 nan 0.000 0.478 261 Q N 3.305 123.070 119.800 -0.060 0.000 2.368 261 Q HA -0.077 4.266 4.340 0.004 0.000 0.331 261 Q C -0.268 175.674 176.000 -0.097 0.000 1.086 261 Q CA 0.068 55.827 55.803 -0.075 0.000 1.031 261 Q CB 0.331 29.041 28.738 -0.046 0.000 1.125 261 Q HN 0.668 nan 8.270 nan 0.000 0.389 262 D N 3.059 123.387 120.400 -0.119 0.000 2.424 262 D HA 0.068 4.711 4.640 0.004 0.000 0.244 262 D C -0.706 175.546 176.300 -0.080 0.000 1.134 262 D CA 0.130 54.057 54.000 -0.123 0.000 0.881 262 D CB 1.041 41.760 40.800 -0.134 0.000 1.191 262 D HN 0.254 nan 8.370 nan 0.000 0.445 263 V N 4.444 124.314 119.914 -0.072 0.000 2.350 263 V HA 0.078 4.200 4.120 0.004 0.000 0.276 263 V C 0.421 176.487 176.094 -0.046 0.000 1.028 263 V CA -0.683 61.588 62.300 -0.048 0.000 0.860 263 V CB 1.240 33.040 31.823 -0.037 0.000 0.990 263 V HN 0.247 nan 8.190 nan 0.000 0.453 264 K N 3.394 123.771 120.400 -0.038 0.000 2.258 264 K HA 0.495 4.817 4.320 0.004 0.000 0.284 264 K C -0.114 176.471 176.600 -0.024 0.000 1.051 264 K CA -0.055 56.212 56.287 -0.033 0.000 0.923 264 K CB 1.482 33.964 32.500 -0.029 0.000 1.046 264 K HN 0.606 nan 8.250 nan 0.000 0.474 265 S N 0.732 116.419 115.700 -0.022 0.000 2.549 265 S HA 0.704 5.177 4.470 0.004 0.000 0.297 265 S C 0.425 175.018 174.600 -0.012 0.000 1.115 265 S CA -0.126 58.064 58.200 -0.015 0.000 1.059 265 S CB 1.576 64.767 63.200 -0.014 0.000 1.046 265 S HN 0.890 nan 8.310 nan 0.000 0.506 266 G N 2.154 110.949 108.800 -0.009 0.000 2.682 266 G HA2 -0.287 3.676 3.960 0.004 0.000 0.256 266 G HA3 -0.287 3.676 3.960 0.004 0.000 0.256 266 G C 0.897 175.793 174.900 -0.007 0.000 1.333 266 G CA 0.098 45.194 45.100 -0.007 0.000 0.904 266 G HN 1.325 nan 8.290 nan 0.000 0.569 267 S N -1.172 114.525 115.700 -0.005 0.000 2.481 267 S HA 0.037 4.509 4.470 0.004 0.000 0.231 267 S C 1.970 176.567 174.600 -0.006 0.000 0.996 267 S CA 1.920 60.117 58.200 -0.005 0.000 0.942 267 S CB 0.020 63.218 63.200 -0.004 0.000 0.768 267 S HN 0.514 nan 8.310 nan 0.000 0.520 268 M N 0.929 120.525 119.600 -0.007 0.000 2.495 268 M HA 0.391 4.873 4.480 0.004 0.000 0.237 268 M C 0.355 176.649 176.300 -0.010 0.000 1.131 268 M CA 0.050 55.346 55.300 -0.007 0.000 1.032 268 M CB -0.947 31.649 32.600 -0.006 0.000 1.513 268 M HN 0.302 nan 8.290 nan 0.000 0.488 269 L N 1.521 122.737 121.223 -0.012 0.000 3.742 269 L HA -0.234 4.109 4.340 0.004 0.000 0.431 269 L C 0.375 177.233 176.870 -0.020 0.000 1.220 269 L CA 0.094 54.924 54.840 -0.016 0.000 0.863 269 L CB -2.320 39.730 42.059 -0.015 0.000 1.751 269 L HN 0.438 nan 8.230 nan 0.000 0.922 270 S N -0.842 114.847 115.700 -0.018 0.000 2.601 270 S HA 0.589 5.062 4.470 0.004 0.000 0.271 270 S C -0.111 174.471 174.600 -0.030 0.000 1.305 270 S CA -0.592 57.596 58.200 -0.021 0.000 1.022 270 S CB 2.654 65.845 63.200 -0.014 0.000 0.940 270 S HN 0.393 nan 8.310 nan 0.000 0.525 271 N N 0.746 119.424 118.700 -0.036 0.000 2.336 271 N HA 0.270 5.013 4.740 0.004 0.000 0.290 271 N C -1.670 173.812 175.510 -0.048 0.000 1.058 271 N CA -0.468 52.550 53.050 -0.055 0.000 0.865 271 N CB 1.444 39.882 38.487 -0.081 0.000 1.581 271 N HN 0.672 nan 8.380 nan 0.000 0.480 272 N N 2.376 121.048 118.700 -0.047 0.000 2.402 272 N HA 0.017 4.760 4.740 0.004 0.000 0.259 272 N C 0.181 175.669 175.510 -0.037 0.000 1.167 272 N CA 0.205 53.239 53.050 -0.025 0.000 0.949 272 N CB 0.651 39.131 38.487 -0.012 0.000 1.212 272 N HN 0.669 nan 8.380 nan 0.000 0.493 273 D N 1.602 121.994 120.400 -0.013 0.000 2.265 273 D HA -0.067 4.575 4.640 0.004 0.000 0.208 273 D C 0.815 177.198 176.300 0.139 0.000 0.977 273 D CA 1.167 55.174 54.000 0.012 0.000 0.871 273 D CB 0.404 41.236 40.800 0.054 0.000 0.925 273 D HN 0.436 nan 8.370 nan 0.000 0.485 274 S N -0.902 114.871 115.700 0.123 0.000 2.558 274 S HA 0.057 4.529 4.470 0.004 0.000 0.217 274 S C 0.888 175.628 174.600 0.234 0.000 0.975 274 S CA -0.299 58.006 58.200 0.174 0.000 0.912 274 S CB 0.186 63.431 63.200 0.075 0.000 0.776 274 S HN 0.200 nan 8.310 nan 0.000 0.526 275 R N 0.652 121.235 120.500 0.139 0.000 2.221 275 R HA 0.264 4.607 4.340 0.004 0.000 0.327 275 R C -1.922 174.409 176.300 0.052 0.000 1.033 275 R CA -0.364 55.794 56.100 0.097 0.000 0.887 275 R CB 0.459 30.762 30.300 0.004 0.000 1.057 275 R HN 0.114 nan 8.270 nan 0.000 0.455 276 W N 2.662 123.877 121.300 -0.143 0.000 2.785 276 W HA 0.370 5.033 4.660 0.005 0.000 0.333 276 W C -0.489 175.802 176.519 -0.380 0.000 1.062 276 W CA -0.542 56.638 57.345 -0.275 0.000 1.233 276 W CB 1.791 31.120 29.460 -0.218 0.000 1.413 276 W HN 0.487 nan 8.180 nan 0.000 0.489 277 E N 2.373 122.377 120.200 -0.327 0.000 2.256 277 E HA 0.561 4.914 4.350 0.004 0.000 0.268 277 E C -1.714 174.715 176.600 -0.286 0.000 0.877 277 E CA -0.669 55.611 56.400 -0.200 0.000 0.757 277 E CB 1.458 31.114 29.700 -0.074 0.000 1.183 277 E HN 0.241 nan 8.360 nan 0.000 0.418 278 F N 2.030 122.100 119.950 0.200 0.000 2.532 278 F HA 0.356 4.886 4.527 0.006 0.000 0.321 278 F C 0.089 176.163 175.800 0.457 0.000 1.089 278 F CA -0.758 57.426 58.000 0.306 0.000 0.926 278 F CB 1.710 40.890 39.000 0.300 0.000 1.168 278 F HN 0.333 nan 8.300 nan 0.000 0.459 279 E N 0.337 120.867 120.200 0.550 0.000 2.277 279 E HA 0.440 4.792 4.350 0.004 0.000 0.266 279 E C -1.626 174.894 176.600 -0.134 0.000 0.901 279 E CA -1.277 55.306 56.400 0.305 0.000 0.782 279 E CB 2.148 31.954 29.700 0.176 0.000 1.228 279 E HN 0.479 nan 8.360 nan 0.000 0.424 280 N N 0.767 119.034 118.700 -0.722 0.000 2.498 280 N HA -0.008 4.735 4.740 0.004 0.000 0.287 280 N C 0.494 175.782 175.510 -0.371 0.000 1.097 280 N CA -0.426 51.999 53.050 -1.041 0.000 0.973 280 N CB 0.975 38.609 38.487 -1.422 0.000 1.153 280 N HN 0.633 nan 8.380 nan 0.000 0.472 281 E N 2.010 122.072 120.200 -0.230 0.000 2.510 281 E HA -0.116 4.237 4.350 0.004 0.000 0.202 281 E C -0.135 176.420 176.600 -0.075 0.000 1.072 281 E CA 0.229 56.595 56.400 -0.057 0.000 0.883 281 E CB -0.056 29.664 29.700 0.033 0.000 0.818 281 E HN 0.375 nan 8.360 nan 0.000 0.548 282 R N -1.442 118.980 120.500 -0.129 0.000 4.883 282 R HA -0.079 4.264 4.340 0.004 0.000 0.225 282 R C -0.420 175.856 176.300 -0.040 0.000 0.679 282 R CA 0.950 57.006 56.100 -0.074 0.000 0.970 282 R CB -1.457 28.822 30.300 -0.036 0.000 1.349 282 R HN 0.609 nan 8.270 nan 0.000 0.479 283 H N 0.000 119.062 119.070 -0.012 0.000 2.539 283 H HA 0.000 4.559 4.556 0.004 0.000 0.296 283 H CA 0.000 nan 56.048 nan 0.000 1.023 283 H CB 0.000 nan 29.762 nan 0.000 1.292 283 H HN 0.000 nan 8.280 nan 0.000 0.496