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 1fbs_1_A DATA FIRST_RESID 195 DATA SEQUENCE PAFVNKLWSM VNDKSNEKFI HWSTSGESIV VPNRERFVQE VLAKYFKHSN DATA SEQUENCE FASFVRQLNM YGWHKVQDVK SGSMLSNNDS RWEFENER 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 0.000 177.350 177.300 0.084 0.000 1.155 195 P CA 0.000 63.193 63.100 0.156 0.000 0.800 195 P CB 0.000 31.780 31.700 0.133 0.000 0.726 196 A N -0.009 122.870 122.820 0.098 0.000 2.016 196 A HA 0.080 4.402 4.320 0.004 0.000 0.217 196 A C 1.950 179.572 177.584 0.063 0.000 1.162 196 A CA 1.302 53.380 52.037 0.069 0.000 0.662 196 A CB -0.831 18.216 19.000 0.078 0.000 0.812 196 A HN 0.219 nan 8.150 nan 0.000 0.450 197 F N 1.010 120.928 119.950 -0.052 0.000 2.134 197 F HA -0.171 4.358 4.527 0.004 0.000 0.299 197 F C 2.131 177.805 175.800 -0.211 0.000 1.097 197 F CA 1.912 59.876 58.000 -0.060 0.000 1.264 197 F CB -0.400 38.497 39.000 -0.172 0.000 1.001 197 F HN 0.034 nan 8.300 nan 0.000 0.479 198 V N 1.041 120.720 119.914 -0.391 0.000 2.252 198 V HA -0.395 3.727 4.120 0.004 0.000 0.249 198 V C 2.067 177.972 176.094 -0.314 0.000 1.056 198 V CA 2.499 64.525 62.300 -0.457 0.000 1.022 198 V CB -1.137 30.593 31.823 -0.155 0.000 0.641 198 V HN 0.344 nan 8.190 nan 0.000 0.445 199 N N -0.048 118.586 118.700 -0.111 0.000 2.104 199 N HA -0.160 4.582 4.740 0.004 0.000 0.190 199 N C 1.792 177.227 175.510 -0.125 0.000 1.024 199 N CA 1.339 54.375 53.050 -0.023 0.000 0.853 199 N CB -0.288 38.202 38.487 0.004 0.000 1.008 199 N HN 0.491 nan 8.380 nan 0.000 0.424 200 K N 0.098 120.360 120.400 -0.230 0.000 2.026 200 K HA -0.114 4.208 4.320 0.004 0.000 0.208 200 K C 1.873 178.240 176.600 -0.388 0.000 1.048 200 K CA 0.811 56.913 56.287 -0.309 0.000 0.929 200 K CB -0.395 31.843 32.500 -0.436 0.000 0.713 200 K HN 0.092 nan 8.250 nan 0.000 0.439 201 L N 0.378 121.241 121.223 -0.599 0.000 1.990 201 L HA -0.186 4.156 4.340 0.004 0.000 0.213 201 L C 1.845 178.323 176.870 -0.654 0.000 1.072 201 L CA 1.871 56.231 54.840 -0.799 0.000 0.755 201 L CB -0.622 40.557 42.059 -1.466 0.000 0.889 201 L HN 0.282 nan 8.230 nan 0.000 0.432 202 W N -1.211 119.934 121.300 -0.258 0.000 2.418 202 W HA -0.087 4.575 4.660 0.003 0.000 0.292 202 W C 2.958 179.395 176.519 -0.135 0.000 1.213 202 W CA 0.728 57.981 57.345 -0.152 0.000 1.283 202 W CB -0.690 28.728 29.460 -0.069 0.000 1.119 202 W HN 0.236 nan 8.180 nan 0.000 0.542 203 S N 0.473 116.191 115.700 0.029 0.000 2.442 203 S HA -0.219 4.253 4.470 0.004 0.000 0.236 203 S C 1.742 176.235 174.600 -0.178 0.000 1.007 203 S CA 1.625 59.820 58.200 -0.009 0.000 0.965 203 S CB -0.240 62.964 63.200 0.007 0.000 0.773 203 S HN 0.348 nan 8.310 nan 0.000 0.504 204 M N -0.029 119.314 119.600 -0.429 0.000 2.398 204 M HA 0.092 4.574 4.480 0.004 0.000 0.261 204 M C 1.811 177.956 176.300 -0.258 0.000 1.125 204 M CA 1.125 55.992 55.300 -0.722 0.000 1.183 204 M CB -0.118 31.923 32.600 -0.931 0.000 1.322 204 M HN 0.204 nan 8.290 nan 0.000 0.467 205 V N 1.738 121.557 119.914 -0.157 0.000 2.358 205 V HA -0.210 3.912 4.120 0.004 0.000 0.246 205 V C 1.458 177.617 176.094 0.109 0.000 1.047 205 V CA 1.583 63.847 62.300 -0.058 0.000 1.035 205 V CB -0.918 30.819 31.823 -0.144 0.000 0.658 205 V HN 0.528 nan 8.190 nan 0.000 0.452 206 N N 0.152 118.973 118.700 0.202 0.000 2.370 206 N HA 0.017 4.759 4.740 0.004 0.000 0.198 206 N C 0.213 175.816 175.510 0.155 0.000 1.156 206 N CA 0.231 53.425 53.050 0.239 0.000 0.839 206 N CB -0.052 38.595 38.487 0.266 0.000 0.989 206 N HN 0.446 nan 8.380 nan 0.000 0.468 207 D N 1.589 122.058 120.400 0.115 0.000 2.373 207 D HA 0.018 4.660 4.640 0.004 0.000 0.227 207 D C 1.303 177.677 176.300 0.123 0.000 1.091 207 D CA -0.356 53.711 54.000 0.113 0.000 0.840 207 D CB 1.078 41.951 40.800 0.121 0.000 1.060 207 D HN -0.068 nan 8.370 nan 0.000 0.502 208 K N 2.342 122.810 120.400 0.113 0.000 2.228 208 K HA -0.204 4.118 4.320 0.004 0.000 0.205 208 K C 1.175 177.838 176.600 0.105 0.000 1.045 208 K CA 1.564 57.914 56.287 0.104 0.000 0.931 208 K CB -1.005 31.542 32.500 0.078 0.000 0.727 208 K HN 0.297 nan 8.250 nan 0.000 0.458 209 S N 0.688 116.458 115.700 0.117 0.000 2.507 209 S HA -0.025 4.447 4.470 0.004 0.000 0.235 209 S C 1.116 175.828 174.600 0.186 0.000 0.988 209 S CA 0.652 58.931 58.200 0.130 0.000 0.944 209 S CB -0.290 62.986 63.200 0.128 0.000 0.762 209 S HN 0.366 nan 8.310 nan 0.000 0.526 210 N N 1.166 119.988 118.700 0.204 0.000 2.236 210 N HA 0.111 4.853 4.740 0.004 0.000 0.196 210 N C 1.282 176.940 175.510 0.247 0.000 1.114 210 N CA 0.563 53.788 53.050 0.291 0.000 0.859 210 N CB 0.030 38.666 38.487 0.248 0.000 0.982 210 N HN 0.553 nan 8.380 nan 0.000 0.493 211 E N 2.232 122.523 120.200 0.152 0.000 2.113 211 E HA -0.241 4.111 4.350 0.004 0.000 0.210 211 E C 1.209 177.858 176.600 0.080 0.000 1.040 211 E CA 1.775 58.241 56.400 0.111 0.000 0.847 211 E CB 0.064 29.777 29.700 0.023 0.000 0.755 211 E HN -0.059 nan 8.360 nan 0.000 0.459 212 K N -0.963 119.359 120.400 -0.129 0.000 2.283 212 K HA -0.032 4.290 4.320 0.004 0.000 0.202 212 K C 1.514 177.869 176.600 -0.409 0.000 1.048 212 K CA 1.039 57.111 56.287 -0.357 0.000 0.948 212 K CB -0.210 31.890 32.500 -0.667 0.000 0.742 212 K HN 0.274 nan 8.250 nan 0.000 0.458 213 F N -1.224 118.834 119.950 0.180 0.000 2.694 213 F HA 0.383 4.913 4.527 0.004 0.000 0.292 213 F C 0.569 176.463 175.800 0.156 0.000 1.121 213 F CA -0.351 57.765 58.000 0.193 0.000 1.352 213 F CB 0.687 39.826 39.000 0.231 0.000 1.107 213 F HN -0.202 nan 8.300 nan 0.000 0.597 214 I N 0.741 121.467 120.570 0.260 0.000 2.735 214 I HA 0.231 4.403 4.170 0.004 0.000 0.287 214 I C -1.609 174.540 176.117 0.053 0.000 1.452 214 I CA -0.444 60.873 61.300 0.029 0.000 1.061 214 I CB 1.390 39.385 38.000 -0.007 0.000 1.383 214 I HN 0.149 nan 8.210 nan 0.000 0.425 215 H N 2.793 121.849 119.070 -0.024 0.000 2.967 215 H HA 0.269 4.827 4.556 0.004 0.000 0.318 215 H C -2.042 173.271 175.328 -0.025 0.000 1.375 215 H CA -0.948 55.097 56.048 -0.005 0.000 1.132 215 H CB 0.572 30.380 29.762 0.076 0.000 1.848 215 H HN 0.588 nan 8.280 nan 0.000 0.524 216 W N 1.398 122.857 121.300 0.265 0.000 2.181 216 W HA 0.248 4.910 4.660 0.003 0.000 0.335 216 W C 1.119 177.816 176.519 0.297 0.000 1.310 216 W CA 0.316 57.792 57.345 0.218 0.000 1.226 216 W CB 0.918 30.488 29.460 0.184 0.000 1.155 216 W HN 0.507 nan 8.180 nan 0.000 0.565 217 S N 1.344 117.326 115.700 0.470 0.000 2.549 217 S HA -0.037 4.435 4.470 0.004 0.000 0.283 217 S C 1.544 176.334 174.600 0.317 0.000 1.320 217 S CA 0.300 58.711 58.200 0.352 0.000 1.058 217 S CB 0.706 64.061 63.200 0.259 0.000 0.882 217 S HN 0.629 nan 8.310 nan 0.000 0.498 218 T N 2.207 116.910 114.554 0.248 0.000 2.962 218 T HA -0.042 4.310 4.350 0.004 0.000 0.270 218 T C 1.666 176.446 174.700 0.132 0.000 1.088 218 T CA 1.319 63.515 62.100 0.159 0.000 1.127 218 T CB -0.305 68.626 68.868 0.105 0.000 0.883 218 T HN 0.468 nan 8.240 nan 0.000 0.493 219 S N 0.998 116.784 115.700 0.144 0.000 2.211 219 S HA 0.472 4.944 4.470 0.004 0.000 0.158 219 S C 0.957 175.631 174.600 0.123 0.000 1.361 219 S CA 0.292 58.561 58.200 0.115 0.000 2.285 219 S CB -0.757 62.507 63.200 0.106 0.000 0.432 219 S HN 0.805 nan 8.310 nan 0.000 0.351 220 G N 0.139 109.019 108.800 0.134 0.000 2.574 220 G HA2 0.518 4.480 3.960 0.004 0.000 0.306 220 G HA3 0.518 4.480 3.960 0.004 0.000 0.306 220 G C -1.048 173.970 174.900 0.196 0.000 1.334 220 G CA -0.544 44.638 45.100 0.136 0.000 0.954 220 G HN 0.675 nan 8.290 nan 0.000 0.500 221 E N 0.599 120.936 120.200 0.228 0.000 2.023 221 E HA -0.211 4.141 4.350 0.004 0.000 0.164 221 E C 0.465 177.367 176.600 0.503 0.000 1.456 221 E CA 1.004 57.608 56.400 0.340 0.000 0.617 221 E CB -1.053 28.775 29.700 0.213 0.000 1.042 221 E HN 0.737 nan 8.360 nan 0.000 0.301 222 S N -0.442 115.620 115.700 0.604 0.000 2.570 222 S HA 0.674 5.146 4.470 0.004 0.000 0.270 222 S C -0.476 174.332 174.600 0.347 0.000 1.149 222 S CA -1.107 57.413 58.200 0.533 0.000 0.837 222 S CB 1.466 64.862 63.200 0.326 0.000 1.124 222 S HN 0.205 nan 8.310 nan 0.000 0.465 223 I N 2.027 122.683 120.570 0.143 0.000 2.331 223 I HA 0.480 4.652 4.170 0.004 0.000 0.292 223 I C -0.835 175.270 176.117 -0.021 0.000 0.998 223 I CA -0.903 60.273 61.300 -0.206 0.000 1.267 223 I CB 1.669 39.386 38.000 -0.472 0.000 1.386 223 I HN 0.462 nan 8.210 nan 0.000 0.476 224 V N 7.234 127.041 119.914 -0.178 0.000 2.459 224 V HA 0.351 4.473 4.120 0.004 0.000 0.295 224 V C -0.065 175.879 176.094 -0.250 0.000 1.029 224 V CA -0.702 61.479 62.300 -0.199 0.000 0.874 224 V CB 2.043 33.698 31.823 -0.281 0.000 0.985 224 V HN 0.383 nan 8.190 nan 0.000 0.438 225 V N 7.303 127.163 119.914 -0.090 0.000 2.266 225 V HA 0.242 4.364 4.120 0.004 0.000 0.271 225 V C -1.608 174.493 176.094 0.012 0.000 1.032 225 V CA -1.277 60.977 62.300 -0.075 0.000 0.806 225 V CB 1.390 33.169 31.823 -0.073 0.000 1.052 225 V HN 0.727 nan 8.190 nan 0.000 0.449 226 P HA -0.140 nan 4.420 nan 0.000 0.216 226 P C 0.477 177.830 177.300 0.087 0.000 1.154 226 P CA 1.362 64.498 63.100 0.060 0.000 0.865 226 P CB 0.235 31.987 31.700 0.088 0.000 0.789 227 N N -1.877 116.891 118.700 0.115 0.000 2.533 227 N HA 0.076 4.818 4.740 0.004 0.000 0.289 227 N C 0.694 176.256 175.510 0.085 0.000 1.103 227 N CA -0.369 52.746 53.050 0.109 0.000 0.877 227 N CB 1.060 39.621 38.487 0.124 0.000 1.419 227 N HN -0.246 nan 8.380 nan 0.000 0.517 228 R N 2.682 123.156 120.500 -0.043 0.000 2.094 228 R HA -0.205 4.138 4.340 0.004 0.000 0.239 228 R C 0.594 176.781 176.300 -0.189 0.000 1.137 228 R CA 2.146 58.044 56.100 -0.337 0.000 0.943 228 R CB 0.186 30.055 30.300 -0.718 0.000 0.850 228 R HN 0.487 nan 8.270 nan 0.000 0.433 229 E N 0.081 120.212 120.200 -0.116 0.000 2.058 229 E HA -0.161 4.191 4.350 0.004 0.000 0.194 229 E C 2.182 178.768 176.600 -0.022 0.000 0.997 229 E CA 1.402 57.760 56.400 -0.070 0.000 0.801 229 E CB -0.153 29.527 29.700 -0.032 0.000 0.746 229 E HN 0.285 nan 8.360 nan 0.000 0.450 230 R N -0.334 120.204 120.500 0.063 0.000 2.096 230 R HA -0.097 4.246 4.340 0.004 0.000 0.235 230 R C 2.352 178.651 176.300 -0.001 0.000 1.127 230 R CA 1.008 57.170 56.100 0.104 0.000 0.968 230 R CB -0.677 29.822 30.300 0.332 0.000 0.861 230 R HN 0.272 nan 8.270 nan 0.000 0.440 231 F N 1.601 121.534 119.950 -0.029 0.000 2.075 231 F HA -0.205 4.324 4.527 0.003 0.000 0.297 231 F C 2.168 177.862 175.800 -0.177 0.000 1.113 231 F CA 1.244 59.193 58.000 -0.084 0.000 1.218 231 F CB -0.539 38.446 39.000 -0.026 0.000 0.984 231 F HN -0.300 nan 8.300 nan 0.000 0.472 232 V N 1.817 121.552 119.914 -0.298 0.000 2.287 232 V HA -0.358 3.764 4.120 0.004 0.000 0.248 232 V C 2.491 178.385 176.094 -0.334 0.000 1.053 232 V CA 2.483 64.564 62.300 -0.364 0.000 1.027 232 V CB -1.181 30.558 31.823 -0.140 0.000 0.646 232 V HN 0.629 nan 8.190 nan 0.000 0.447 233 Q N -0.955 118.692 119.800 -0.255 0.000 2.331 233 Q HA -0.080 4.262 4.340 0.004 0.000 0.203 233 Q C 1.592 177.414 176.000 -0.296 0.000 0.944 233 Q CA 1.075 56.744 55.803 -0.223 0.000 0.892 233 Q CB -0.082 28.569 28.738 -0.145 0.000 0.983 233 Q HN 0.527 nan 8.270 nan 0.000 0.482 234 E N 0.350 120.274 120.200 -0.460 0.000 2.413 234 E HA 0.096 4.449 4.350 0.004 0.000 0.203 234 E C 1.664 177.944 176.600 -0.534 0.000 0.957 234 E CA 0.469 56.514 56.400 -0.591 0.000 0.950 234 E CB 1.083 30.100 29.700 -1.139 0.000 0.957 234 E HN 0.211 nan 8.360 nan 0.000 0.497 235 V N 0.327 119.915 119.914 -0.543 0.000 2.948 235 V HA 0.002 4.124 4.120 0.004 0.000 0.234 235 V C 2.037 177.951 176.094 -0.301 0.000 1.205 235 V CA 0.256 62.364 62.300 -0.320 0.000 1.234 235 V CB -0.141 31.549 31.823 -0.222 0.000 1.020 235 V HN 0.072 nan 8.190 nan 0.000 0.491 236 L N 1.790 122.590 121.223 -0.704 0.000 2.042 236 L HA -0.050 4.292 4.340 0.004 0.000 0.210 236 L C 2.413 179.186 176.870 -0.161 0.000 1.076 236 L CA 2.530 57.086 54.840 -0.473 0.000 0.749 236 L CB -0.737 40.892 42.059 -0.716 0.000 0.893 236 L HN 0.274 nan 8.230 nan 0.000 0.432 237 A N -1.262 121.426 122.820 -0.220 0.000 2.131 237 A HA -0.214 4.108 4.320 0.004 0.000 0.220 237 A C 2.250 179.752 177.584 -0.137 0.000 1.158 237 A CA 1.917 53.870 52.037 -0.140 0.000 0.665 237 A CB -0.454 18.451 19.000 -0.158 0.000 0.795 237 A HN 0.581 nan 8.150 nan 0.000 0.460 238 K N -2.458 117.835 120.400 -0.178 0.000 2.262 238 K HA 0.115 4.437 4.320 0.004 0.000 0.200 238 K C 1.446 177.819 176.600 -0.378 0.000 1.058 238 K CA 0.876 56.993 56.287 -0.283 0.000 0.974 238 K CB -0.034 32.239 32.500 -0.378 0.000 0.910 238 K HN 0.535 nan 8.250 nan 0.000 0.484 239 Y N -0.728 119.437 120.300 -0.226 0.000 2.448 239 Y HA 0.107 4.658 4.550 0.003 0.000 0.289 239 Y C 0.392 175.889 175.900 -0.671 0.000 1.114 239 Y CA 0.432 58.275 58.100 -0.429 0.000 1.235 239 Y CB 0.485 38.662 38.460 -0.473 0.000 1.045 239 Y HN -0.134 nan 8.280 nan 0.000 0.554 240 F N 0.985 120.950 119.950 0.024 0.000 2.523 240 F HA 0.302 4.830 4.527 0.002 0.000 0.322 240 F C -0.071 175.726 175.800 -0.005 0.000 1.361 240 F CA -1.464 56.551 58.000 0.025 0.000 1.151 240 F CB 0.253 39.281 39.000 0.047 0.000 1.391 240 F HN -0.387 nan 8.300 nan 0.000 0.566 241 K N 0.439 120.887 120.400 0.080 0.000 2.518 241 K HA -0.108 4.214 4.320 0.004 0.000 0.276 241 K C 0.777 177.479 176.600 0.171 0.000 0.974 241 K CA 0.421 56.752 56.287 0.073 0.000 0.986 241 K CB -0.073 32.443 32.500 0.026 0.000 0.901 241 K HN 0.749 nan 8.250 nan 0.000 0.497 242 H N -0.803 118.275 119.070 0.013 0.000 2.677 242 H HA -0.225 4.333 4.556 0.004 0.000 0.321 242 H C -0.748 174.603 175.328 0.039 0.000 1.171 242 H CA 0.511 56.570 56.048 0.017 0.000 1.139 242 H CB -0.436 29.334 29.762 0.014 0.000 1.515 242 H HN 0.527 nan 8.280 nan 0.000 0.423 243 S N 0.153 115.921 115.700 0.113 0.000 2.794 243 S HA 0.628 5.100 4.470 0.004 0.000 0.299 243 S C -0.962 173.661 174.600 0.038 0.000 1.179 243 S CA -0.201 58.023 58.200 0.040 0.000 0.838 243 S CB 1.828 65.085 63.200 0.096 0.000 1.206 243 S HN 0.743 nan 8.310 nan 0.000 0.523 244 N N -0.633 118.080 118.700 0.022 0.000 2.972 244 N HA 0.347 5.089 4.740 0.004 0.000 0.262 244 N C 0.072 175.637 175.510 0.092 0.000 1.478 244 N CA -0.754 52.326 53.050 0.050 0.000 0.841 244 N CB 0.403 38.921 38.487 0.051 0.000 1.512 244 N HN 0.423 nan 8.380 nan 0.000 0.548 245 F N 1.074 121.005 119.950 -0.032 0.000 2.095 245 F HA -0.016 4.513 4.527 0.005 0.000 0.298 245 F C 2.566 178.358 175.800 -0.012 0.000 1.104 245 F CA 2.123 60.117 58.000 -0.011 0.000 1.232 245 F CB -0.604 38.345 39.000 -0.086 0.000 0.987 245 F HN 0.762 nan 8.300 nan 0.000 0.475 246 A N -1.227 121.585 122.820 -0.013 0.000 1.933 246 A HA -0.215 4.107 4.320 0.004 0.000 0.218 246 A C 2.380 179.868 177.584 -0.160 0.000 1.175 246 A CA 1.983 53.957 52.037 -0.105 0.000 0.628 246 A CB -1.389 17.609 19.000 -0.004 0.000 0.814 246 A HN 0.446 nan 8.150 nan 0.000 0.444 247 S N -1.535 114.097 115.700 -0.114 0.000 2.368 247 S HA -0.155 4.317 4.470 0.004 0.000 0.224 247 S C 1.778 176.236 174.600 -0.237 0.000 1.029 247 S CA 1.581 59.694 58.200 -0.146 0.000 0.988 247 S CB -0.531 62.611 63.200 -0.096 0.000 0.838 247 S HN 0.588 nan 8.310 nan 0.000 0.462 248 F N 2.391 122.105 119.950 -0.393 0.000 2.051 248 F HA -0.055 4.474 4.527 0.003 0.000 0.296 248 F C 2.158 177.626 175.800 -0.552 0.000 1.122 248 F CA 1.776 59.474 58.000 -0.503 0.000 1.201 248 F CB -0.891 37.841 39.000 -0.447 0.000 0.978 248 F HN 0.069 nan 8.300 nan 0.000 0.472 249 V N 1.401 120.909 119.914 -0.676 0.000 2.392 249 V HA -0.330 3.793 4.120 0.004 0.000 0.249 249 V C 2.610 178.405 176.094 -0.498 0.000 1.059 249 V CA 2.300 64.182 62.300 -0.697 0.000 1.051 249 V CB -0.951 30.559 31.823 -0.521 0.000 0.658 249 V HN 0.394 nan 8.190 nan 0.000 0.455 250 R N -0.265 120.001 120.500 -0.390 0.000 2.081 250 R HA -0.181 4.161 4.340 0.004 0.000 0.235 250 R C 2.382 178.443 176.300 -0.399 0.000 1.131 250 R CA 1.569 57.494 56.100 -0.292 0.000 0.960 250 R CB -0.189 29.979 30.300 -0.219 0.000 0.856 250 R HN 0.535 nan 8.270 nan 0.000 0.436 251 Q N 0.546 119.970 119.800 -0.628 0.000 2.050 251 Q HA -0.171 4.171 4.340 0.004 0.000 0.202 251 Q C 2.355 177.883 176.000 -0.788 0.000 0.980 251 Q CA 1.358 56.603 55.803 -0.931 0.000 0.840 251 Q CB -0.207 27.456 28.738 -1.793 0.000 0.898 251 Q HN 0.436 nan 8.270 nan 0.000 0.424 252 L N 0.931 121.679 121.223 -0.792 0.000 2.012 252 L HA -0.256 4.086 4.340 0.004 0.000 0.210 252 L C 2.103 178.822 176.870 -0.252 0.000 1.073 252 L CA 1.372 55.929 54.840 -0.472 0.000 0.748 252 L CB -0.595 40.965 42.059 -0.832 0.000 0.891 252 L HN 0.362 nan 8.230 nan 0.000 0.431 253 N N -0.295 118.213 118.700 -0.321 0.000 2.061 253 N HA -0.242 4.500 4.740 0.004 0.000 0.193 253 N C 1.868 177.279 175.510 -0.166 0.000 1.030 253 N CA 1.364 54.237 53.050 -0.295 0.000 0.856 253 N CB -0.182 38.269 38.487 -0.059 0.000 1.023 253 N HN 0.337 nan 8.380 nan 0.000 0.424 254 M N -0.293 119.210 119.600 -0.163 0.000 2.346 254 M HA -0.164 4.318 4.480 0.004 0.000 0.263 254 M C 0.630 176.747 176.300 -0.305 0.000 1.064 254 M CA 1.403 56.575 55.300 -0.213 0.000 1.083 254 M CB -0.130 32.298 32.600 -0.286 0.000 1.399 254 M HN 0.235 nan 8.290 nan 0.000 0.435 255 Y N -0.409 119.862 120.300 -0.048 0.000 2.571 255 Y HA 0.299 4.850 4.550 0.002 0.000 0.275 255 Y C 1.478 177.452 175.900 0.123 0.000 1.179 255 Y CA 0.385 58.538 58.100 0.089 0.000 1.242 255 Y CB 0.208 38.785 38.460 0.194 0.000 1.126 255 Y HN 0.422 nan 8.280 nan 0.000 0.524 256 G N -1.469 107.363 108.800 0.053 0.000 2.194 256 G HA2 -0.271 3.691 3.960 0.004 0.000 0.236 256 G HA3 -0.271 3.691 3.960 0.004 0.000 0.236 256 G C -0.252 174.467 174.900 -0.301 0.000 0.987 256 G CA -0.469 44.597 45.100 -0.056 0.000 0.635 256 G HN 0.255 nan 8.290 nan 0.000 0.520 257 W N 2.062 123.170 121.300 -0.321 0.000 2.390 257 W HA 0.805 5.467 4.660 0.002 0.000 0.312 257 W C 0.592 176.782 176.519 -0.548 0.000 1.123 257 W CA -0.394 56.787 57.345 -0.273 0.000 1.202 257 W CB 0.739 30.080 29.460 -0.199 0.000 1.251 257 W HN 0.133 nan 8.180 nan 0.000 0.511 258 H N 0.959 120.250 119.070 0.368 0.000 2.928 258 H HA 0.265 4.823 4.556 0.003 0.000 0.371 258 H C -0.711 174.860 175.328 0.406 0.000 1.186 258 H CA -1.368 54.885 56.048 0.341 0.000 1.134 258 H CB 2.064 31.922 29.762 0.160 0.000 1.824 258 H HN 0.266 nan 8.280 nan 0.000 0.554 259 K N 1.523 122.187 120.400 0.440 0.000 2.401 259 K HA 0.173 4.495 4.320 0.004 0.000 0.278 259 K C -0.374 176.245 176.600 0.033 0.000 1.018 259 K CA -0.289 56.057 56.287 0.098 0.000 0.981 259 K CB 0.528 33.001 32.500 -0.045 0.000 0.933 259 K HN 0.217 nan 8.250 nan 0.000 0.477 260 V N 4.497 124.378 119.914 -0.054 0.000 2.775 260 V HA -0.029 4.094 4.120 0.004 0.000 0.299 260 V C 0.078 176.121 176.094 -0.086 0.000 1.062 260 V CA -0.403 61.878 62.300 -0.032 0.000 1.063 260 V CB 1.187 32.996 31.823 -0.024 0.000 0.994 260 V HN 0.940 nan 8.190 nan 0.000 0.483 261 Q N 3.106 122.873 119.800 -0.055 0.000 2.304 261 Q HA 0.021 4.363 4.340 0.004 0.000 0.301 261 Q C -0.277 175.667 176.000 -0.093 0.000 1.063 261 Q CA 0.303 56.064 55.803 -0.069 0.000 0.947 261 Q CB 0.127 28.839 28.738 -0.044 0.000 1.201 261 Q HN 0.659 nan 8.270 nan 0.000 0.389 262 D N 2.226 122.557 120.400 -0.115 0.000 2.400 262 D HA 0.119 4.761 4.640 0.004 0.000 0.238 262 D C -0.629 175.622 176.300 -0.081 0.000 1.157 262 D CA 0.029 53.955 54.000 -0.123 0.000 0.889 262 D CB 1.034 41.755 40.800 -0.132 0.000 1.199 262 D HN 0.388 nan 8.370 nan 0.000 0.436 263 V N 3.237 123.106 119.914 -0.074 0.000 2.407 263 V HA 0.105 4.227 4.120 0.004 0.000 0.291 263 V C 0.111 176.178 176.094 -0.045 0.000 1.018 263 V CA -0.938 61.332 62.300 -0.049 0.000 0.842 263 V CB 1.625 33.424 31.823 -0.039 0.000 0.996 263 V HN 0.279 nan 8.190 nan 0.000 0.426 264 K N 2.946 123.325 120.400 -0.036 0.000 2.297 264 K HA 0.481 4.803 4.320 0.004 0.000 0.286 264 K C 0.036 176.623 176.600 -0.022 0.000 1.053 264 K CA 0.033 56.302 56.287 -0.030 0.000 0.940 264 K CB 1.257 33.742 32.500 -0.025 0.000 1.019 264 K HN 0.612 nan 8.250 nan 0.000 0.475 265 S N 0.843 116.531 115.700 -0.020 0.000 2.549 265 S HA 0.692 5.164 4.470 0.004 0.000 0.297 265 S C 0.435 175.029 174.600 -0.010 0.000 1.115 265 S CA -0.111 58.081 58.200 -0.014 0.000 1.059 265 S CB 1.530 64.722 63.200 -0.013 0.000 1.046 265 S HN 0.879 nan 8.310 nan 0.000 0.506 266 G N 2.149 110.945 108.800 -0.007 0.000 2.682 266 G HA2 -0.288 3.674 3.960 0.004 0.000 0.256 266 G HA3 -0.288 3.674 3.960 0.004 0.000 0.256 266 G C 0.941 175.838 174.900 -0.005 0.000 1.333 266 G CA 0.092 45.189 45.100 -0.005 0.000 0.904 266 G HN 1.329 nan 8.290 nan 0.000 0.569 267 S N -1.231 114.467 115.700 -0.004 0.000 2.469 267 S HA -0.031 4.441 4.470 0.004 0.000 0.238 267 S C 2.027 176.624 174.600 -0.004 0.000 0.998 267 S CA 2.091 60.289 58.200 -0.004 0.000 0.957 267 S CB -0.042 63.157 63.200 -0.002 0.000 0.764 267 S HN 0.523 nan 8.310 nan 0.000 0.514 268 M N 0.826 120.423 119.600 -0.005 0.000 2.495 268 M HA 0.382 4.864 4.480 0.004 0.000 0.237 268 M C 0.405 176.701 176.300 -0.008 0.000 1.131 268 M CA 0.120 55.417 55.300 -0.005 0.000 1.032 268 M CB -0.986 31.611 32.600 -0.004 0.000 1.513 268 M HN 0.316 nan 8.290 nan 0.000 0.488 269 L N 1.505 122.722 121.223 -0.009 0.000 3.739 269 L HA -0.228 4.114 4.340 0.004 0.000 0.442 269 L C 0.391 177.251 176.870 -0.016 0.000 1.241 269 L CA 0.032 54.864 54.840 -0.013 0.000 0.819 269 L CB -2.347 39.705 42.059 -0.013 0.000 1.679 269 L HN 0.425 nan 8.230 nan 0.000 0.889 270 S N -0.798 114.893 115.700 -0.015 0.000 2.617 270 S HA 0.621 5.093 4.470 0.004 0.000 0.269 270 S C -0.114 174.470 174.600 -0.027 0.000 1.292 270 S CA -0.537 57.653 58.200 -0.017 0.000 1.010 270 S CB 2.669 65.862 63.200 -0.011 0.000 0.944 270 S HN 0.398 nan 8.310 nan 0.000 0.536 271 N N 0.640 119.321 118.700 -0.031 0.000 2.369 271 N HA 0.267 5.009 4.740 0.004 0.000 0.287 271 N C -1.789 173.696 175.510 -0.042 0.000 1.067 271 N CA -0.435 52.585 53.050 -0.049 0.000 0.888 271 N CB 1.464 39.907 38.487 -0.073 0.000 1.616 271 N HN 0.674 nan 8.380 nan 0.000 0.482 272 N N 2.358 121.032 118.700 -0.042 0.000 2.402 272 N HA 0.029 4.771 4.740 0.004 0.000 0.259 272 N C 0.183 175.675 175.510 -0.030 0.000 1.167 272 N CA 0.157 53.196 53.050 -0.020 0.000 0.949 272 N CB 0.709 39.192 38.487 -0.007 0.000 1.212 272 N HN 0.677 nan 8.380 nan 0.000 0.493 273 D N 1.653 122.052 120.400 -0.003 0.000 2.311 273 D HA -0.071 4.572 4.640 0.004 0.000 0.212 273 D C 0.818 177.220 176.300 0.169 0.000 0.972 273 D CA 1.165 55.183 54.000 0.030 0.000 0.887 273 D CB 0.428 41.270 40.800 0.070 0.000 0.915 273 D HN 0.439 nan 8.370 nan 0.000 0.497 274 S N -0.924 114.862 115.700 0.143 0.000 2.501 274 S HA 0.048 4.520 4.470 0.004 0.000 0.220 274 S C 0.946 175.708 174.600 0.270 0.000 0.997 274 S CA -0.309 58.008 58.200 0.195 0.000 0.919 274 S CB 0.175 63.428 63.200 0.087 0.000 0.778 274 S HN 0.210 nan 8.310 nan 0.000 0.523 275 R N 0.633 121.224 120.500 0.151 0.000 2.234 275 R HA 0.207 4.549 4.340 0.004 0.000 0.324 275 R C -1.903 174.424 176.300 0.044 0.000 1.054 275 R CA -0.277 55.882 56.100 0.099 0.000 0.912 275 R CB 0.375 30.675 30.300 0.001 0.000 1.030 275 R HN 0.119 nan 8.270 nan 0.000 0.455 276 W N 3.017 124.236 121.300 -0.134 0.000 2.683 276 W HA 0.337 4.999 4.660 0.004 0.000 0.329 276 W C -0.544 175.723 176.519 -0.419 0.000 1.037 276 W CA -0.536 56.645 57.345 -0.273 0.000 1.232 276 W CB 1.755 31.120 29.460 -0.158 0.000 1.390 276 W HN 0.494 nan 8.180 nan 0.000 0.465 277 E N 2.811 122.776 120.200 -0.391 0.000 2.224 277 E HA 0.533 4.885 4.350 0.004 0.000 0.265 277 E C -1.631 174.746 176.600 -0.370 0.000 0.878 277 E CA -0.668 55.568 56.400 -0.273 0.000 0.759 277 E CB 1.263 30.896 29.700 -0.112 0.000 1.164 277 E HN 0.224 nan 8.360 nan 0.000 0.414 278 F N 2.404 122.458 119.950 0.174 0.000 2.495 278 F HA 0.328 4.858 4.527 0.005 0.000 0.327 278 F C 0.285 176.342 175.800 0.428 0.000 1.103 278 F CA -0.774 57.390 58.000 0.274 0.000 0.949 278 F CB 1.596 40.742 39.000 0.243 0.000 1.142 278 F HN 0.362 nan 8.300 nan 0.000 0.457 279 E N 0.847 121.372 120.200 0.542 0.000 2.288 279 E HA 0.416 4.768 4.350 0.004 0.000 0.268 279 E C -1.527 175.045 176.600 -0.046 0.000 0.885 279 E CA -1.153 55.439 56.400 0.321 0.000 0.767 279 E CB 2.096 31.903 29.700 0.178 0.000 1.220 279 E HN 0.530 nan 8.360 nan 0.000 0.427 280 N N 1.119 119.435 118.700 -0.639 0.000 2.513 280 N HA -0.002 4.740 4.740 0.004 0.000 0.274 280 N C 0.494 175.792 175.510 -0.354 0.000 1.189 280 N CA 0.009 52.462 53.050 -0.995 0.000 0.975 280 N CB 1.063 38.786 38.487 -1.274 0.000 1.157 280 N HN 0.610 nan 8.380 nan 0.000 0.465 281 E N 0.978 121.033 120.200 -0.243 0.000 2.038 281 E HA -0.117 4.235 4.350 0.004 0.000 0.195 281 E C 0.556 177.109 176.600 -0.078 0.000 1.000 281 E CA 1.739 58.102 56.400 -0.063 0.000 0.803 281 E CB 0.027 29.726 29.700 -0.001 0.000 0.750 281 E HN 0.694 nan 8.360 nan 0.000 0.448 282 R N 0.000 120.439 120.500 -0.102 0.000 2.786 282 R HA 0.000 4.342 4.340 0.004 0.000 0.208 282 R CA 0.000 nan 56.100 nan 0.000 0.921 282 R CB 0.000 nan 30.300 nan 0.000 0.687 282 R HN 0.000 nan 8.270 nan 0.000 0.535