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 1utf_1_N DATA FIRST_RESID 205 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 205 T HA 0.000 nan 4.350 nan 0.000 0.000 205 T C 0.000 174.727 174.700 0.046 0.000 0.000 205 T CA 0.000 62.123 62.100 0.038 0.000 0.000 205 T CB 0.000 68.882 68.868 0.023 0.000 0.000 206 N N 1.176 119.909 118.700 0.055 0.000 2.238 206 N HA 0.309 5.049 4.740 0.000 0.000 0.222 206 N C 0.076 175.647 175.510 0.102 0.000 1.133 206 N CA -0.188 52.903 53.050 0.069 0.000 0.854 206 N CB 0.414 38.934 38.487 0.055 0.000 1.041 206 N HN 0.292 nan 8.380 nan 0.000 0.510 207 S N 0.035 115.806 115.700 0.118 0.000 2.592 207 S HA -0.037 4.433 4.470 0.000 0.000 0.256 207 S C 0.112 174.834 174.600 0.204 0.000 1.369 207 S CA -0.175 58.119 58.200 0.156 0.000 0.984 207 S CB 0.476 63.793 63.200 0.194 0.000 0.919 207 S HN 0.216 nan 8.310 nan 0.000 0.576 208 D N 0.642 121.177 120.400 0.225 0.000 2.378 208 D HA 0.371 5.011 4.640 0.000 0.000 0.238 208 D C -0.357 176.073 176.300 0.216 0.000 1.180 208 D CA 0.558 54.672 54.000 0.189 0.000 0.895 208 D CB 0.399 41.325 40.800 0.211 0.000 1.192 208 D HN 0.405 nan 8.370 nan 0.000 0.438 209 F N -1.580 118.361 119.950 -0.014 0.000 2.613 209 F HA 0.641 5.168 4.527 0.000 0.000 0.314 209 F C -1.338 174.380 175.800 -0.137 0.000 1.075 209 F CA -1.045 56.879 58.000 -0.127 0.000 0.945 209 F CB 0.915 39.865 39.000 -0.084 0.000 1.310 209 F HN 0.007 nan 8.300 nan 0.000 0.467 210 V N 2.225 122.118 119.914 -0.034 0.000 2.680 210 V HA 0.627 4.747 4.120 0.000 0.000 0.309 210 V C -0.753 175.397 176.094 0.093 0.000 1.052 210 V CA -0.939 61.310 62.300 -0.085 0.000 0.908 210 V CB 1.816 33.544 31.823 -0.159 0.000 1.001 210 V HN 0.785 nan 8.190 nan 0.000 0.431 211 V N 5.453 125.413 119.914 0.077 0.000 2.398 211 V HA 0.555 4.675 4.120 0.000 0.000 0.286 211 V C -0.566 175.561 176.094 0.055 0.000 1.026 211 V CA -0.350 62.015 62.300 0.109 0.000 0.868 211 V CB 1.478 33.390 31.823 0.149 0.000 0.982 211 V HN 0.688 nan 8.190 nan 0.000 0.443 212 I N 4.864 125.463 120.570 0.049 0.000 2.418 212 I HA 0.478 4.648 4.170 0.000 0.000 0.287 212 I C -0.196 175.956 176.117 0.058 0.000 1.008 212 I CA -0.288 61.037 61.300 0.042 0.000 1.104 212 I CB 1.701 39.707 38.000 0.010 0.000 1.264 212 I HN 0.456 nan 8.210 nan 0.000 0.438 213 K N 5.414 125.869 120.400 0.091 0.000 2.339 213 K HA 0.788 5.108 4.320 0.000 0.000 0.264 213 K C -0.565 176.073 176.600 0.064 0.000 0.986 213 K CA -0.604 55.728 56.287 0.075 0.000 0.866 213 K CB 1.431 33.984 32.500 0.089 0.000 1.103 213 K HN 0.765 nan 8.250 nan 0.000 0.441 214 A N 5.036 127.876 122.820 0.034 0.000 2.488 214 A HA 0.193 4.513 4.320 0.000 0.000 0.249 214 A C 0.588 178.186 177.584 0.023 0.000 1.083 214 A CA -0.157 51.895 52.037 0.025 0.000 0.768 214 A CB 0.027 19.033 19.000 0.010 0.000 1.017 214 A HN 0.922 nan 8.150 nan 0.000 0.496 215 L N 1.419 122.659 121.223 0.028 0.000 2.640 215 L HA 0.233 4.573 4.340 0.000 0.000 0.230 215 L C 0.726 177.603 176.870 0.012 0.000 1.123 215 L CA 0.260 55.113 54.840 0.021 0.000 0.900 215 L CB -0.390 41.692 42.059 0.038 0.000 1.146 215 L HN 0.966 nan 8.230 nan 0.000 0.484 216 E N -2.351 117.854 120.200 0.009 0.000 2.437 216 E HA 0.257 4.607 4.350 0.000 0.000 0.280 216 E C -1.563 175.038 176.600 0.001 0.000 1.044 216 E CA -0.980 55.422 56.400 0.004 0.000 0.826 216 E CB 1.020 30.723 29.700 0.005 0.000 1.358 216 E HN -0.230 nan 8.360 nan 0.000 0.459 217 D N 0.025 120.424 120.400 -0.001 0.000 2.382 217 D HA 0.334 4.974 4.640 0.000 0.000 0.240 217 D C 0.957 177.253 176.300 -0.006 0.000 1.146 217 D CA 1.694 55.692 54.000 -0.004 0.000 0.897 217 D CB 1.022 41.820 40.800 -0.004 0.000 1.197 217 D HN 0.863 nan 8.370 nan 0.000 0.432 218 G N 0.362 109.156 108.800 -0.009 0.000 2.147 218 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 218 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 218 G C 0.324 175.213 174.900 -0.018 0.000 1.005 218 G CA 0.079 45.171 45.100 -0.014 0.000 0.713 218 G HN 0.465 nan 8.290 nan 0.000 0.515 219 V N 1.189 121.093 119.914 -0.016 0.000 2.740 219 V HA 0.217 4.337 4.120 0.000 0.000 0.303 219 V C 0.511 176.582 176.094 -0.038 0.000 1.054 219 V CA -0.153 62.134 62.300 -0.021 0.000 1.106 219 V CB 1.038 32.855 31.823 -0.011 0.000 0.957 219 V HN 0.450 nan 8.190 nan 0.000 0.486 220 N N 3.342 122.009 118.700 -0.055 0.000 2.392 220 N HA 0.428 5.168 4.740 0.000 0.000 0.283 220 N C -1.024 174.423 175.510 -0.105 0.000 1.003 220 N CA -0.402 52.595 53.050 -0.088 0.000 0.892 220 N CB 2.242 40.664 38.487 -0.109 0.000 1.193 220 N HN 0.349 nan 8.380 nan 0.000 0.487 221 V N 3.763 123.613 119.914 -0.107 0.000 2.328 221 V HA 0.425 4.545 4.120 0.000 0.000 0.278 221 V C 0.313 176.311 176.094 -0.160 0.000 1.021 221 V CA -0.590 61.646 62.300 -0.108 0.000 0.838 221 V CB 0.658 32.446 31.823 -0.059 0.000 0.999 221 V HN 0.509 nan 8.190 nan 0.000 0.447 222 I N 4.157 124.582 120.570 -0.241 0.000 2.354 222 I HA 0.550 4.720 4.170 0.000 0.000 0.292 222 I C 0.936 176.867 176.117 -0.309 0.000 0.989 222 I CA -0.218 60.848 61.300 -0.390 0.000 1.188 222 I CB 1.655 39.226 38.000 -0.715 0.000 1.342 222 I HN 0.666 nan 8.210 nan 0.000 0.457 223 G N 6.746 115.355 108.800 -0.320 0.000 2.338 223 G HA2 0.609 4.569 3.960 0.000 0.000 0.298 223 G HA3 0.609 4.569 3.960 0.000 0.000 0.298 223 G C -0.862 173.917 174.900 -0.203 0.000 1.140 223 G CA -0.381 44.568 45.100 -0.252 0.000 0.860 223 G HN 0.309 nan 8.290 nan 0.000 0.470 224 L N 1.737 123.031 121.223 0.119 0.000 2.309 224 L HA 0.399 4.739 4.340 0.000 0.000 0.282 224 L C 1.177 178.274 176.870 0.378 0.000 1.036 224 L CA -0.522 54.491 54.840 0.289 0.000 0.806 224 L CB 1.853 44.073 42.059 0.267 0.000 1.220 224 L HN 0.671 nan 8.230 nan 0.000 0.429 225 T N 0.113 114.899 114.554 0.387 0.000 2.928 225 T HA 0.191 4.541 4.350 0.000 0.000 0.305 225 T C 0.346 175.144 174.700 0.164 0.000 1.035 225 T CA -0.605 61.666 62.100 0.285 0.000 1.145 225 T CB 0.366 69.358 68.868 0.207 0.000 0.963 225 T HN 0.551 nan 8.240 nan 0.000 0.545 226 R N 1.663 122.228 120.500 0.107 0.000 2.590 226 R HA 0.498 4.838 4.340 0.000 0.000 0.274 226 R C 0.789 177.097 176.300 0.014 0.000 1.061 226 R CA 1.050 57.176 56.100 0.043 0.000 1.081 226 R CB -0.355 29.944 30.300 -0.002 0.000 0.984 226 R HN 1.184 nan 8.270 nan 0.000 0.448 227 G N 1.178 109.984 108.800 0.009 0.000 2.331 227 G HA2 -0.002 3.958 3.960 0.000 0.000 0.402 227 G HA3 -0.002 3.958 3.960 0.000 0.000 0.402 227 G C 0.030 174.936 174.900 0.009 0.000 1.275 227 G CA -0.215 44.884 45.100 -0.001 0.000 1.003 227 G HN 0.676 nan 8.290 nan 0.000 0.500 228 A N -0.849 121.974 122.820 0.005 0.000 2.019 228 A HA 0.289 4.609 4.320 0.000 0.000 0.219 228 A C 1.057 178.650 177.584 0.014 0.000 1.164 228 A CA 2.544 54.585 52.037 0.007 0.000 0.644 228 A CB -0.325 18.677 19.000 0.003 0.000 0.805 228 A HN 0.895 nan 8.150 nan 0.000 0.449 229 D N -0.771 119.641 120.400 0.021 0.000 2.163 229 D HA 0.477 5.117 4.640 0.000 0.000 0.248 229 D C -1.033 175.295 176.300 0.047 0.000 1.035 229 D CA 0.092 54.109 54.000 0.028 0.000 0.872 229 D CB 1.166 41.983 40.800 0.029 0.000 1.183 229 D HN -0.038 nan 8.370 nan 0.000 0.445 230 T N 4.184 118.765 114.554 0.045 0.000 2.864 230 T HA 0.577 4.927 4.350 0.000 0.000 0.299 230 T C -0.302 174.430 174.700 0.052 0.000 1.011 230 T CA -0.825 61.318 62.100 0.070 0.000 0.975 230 T CB 0.657 69.563 68.868 0.063 0.000 0.962 230 T HN 0.473 nan 8.240 nan 0.000 0.448 231 R N 1.075 121.638 120.500 0.104 0.000 2.781 231 R HA 0.699 5.039 4.340 0.000 0.000 0.269 231 R C -1.506 174.953 176.300 0.265 0.000 1.025 231 R CA -1.070 55.065 56.100 0.058 0.000 0.914 231 R CB 0.844 31.169 30.300 0.043 0.000 1.236 231 R HN 0.162 nan 8.270 nan 0.000 0.465 232 F N 2.235 122.216 119.950 0.051 0.000 2.456 232 F HA 0.214 4.741 4.527 0.000 0.000 0.358 232 F C 1.296 177.126 175.800 0.050 0.000 1.095 232 F CA -0.723 57.282 58.000 0.008 0.000 1.216 232 F CB 0.738 39.723 39.000 -0.026 0.000 1.125 232 F HN 0.826 nan 8.300 nan 0.000 0.549 233 H N -0.829 118.397 119.070 0.260 0.000 2.874 233 H HA 0.281 4.837 4.556 0.000 0.000 0.264 233 H C -0.404 175.050 175.328 0.210 0.000 1.007 233 H CA 0.067 56.230 56.048 0.193 0.000 1.207 233 H CB 0.236 30.097 29.762 0.166 0.000 1.487 233 H HN 0.585 nan 8.280 nan 0.000 0.505 234 H N -0.359 118.551 119.070 -0.267 0.000 3.112 234 H HA 0.470 5.026 4.556 0.000 0.000 0.347 234 H C -1.743 173.465 175.328 -0.201 0.000 1.188 234 H CA -0.614 55.346 56.048 -0.146 0.000 1.240 234 H CB 1.920 31.639 29.762 -0.072 0.000 1.920 234 H HN 0.161 nan 8.280 nan 0.000 0.535 235 S N 3.475 118.720 115.700 -0.758 0.000 2.756 235 S HA 0.320 4.790 4.470 0.000 0.000 0.303 235 S C -1.138 173.093 174.600 -0.614 0.000 1.135 235 S CA -0.709 57.175 58.200 -0.526 0.000 1.066 235 S CB 0.845 63.861 63.200 -0.307 0.000 1.008 235 S HN 0.625 nan 8.310 nan 0.000 0.482 236 E N 3.501 123.504 120.200 -0.328 0.000 2.167 236 E HA 0.310 4.660 4.350 0.000 0.000 0.284 236 E C -0.477 176.075 176.600 -0.080 0.000 1.016 236 E CA -0.359 55.982 56.400 -0.099 0.000 0.817 236 E CB 0.785 30.557 29.700 0.120 0.000 1.080 236 E HN 0.585 nan 8.360 nan 0.000 0.397 237 K N 5.250 125.613 120.400 -0.062 0.000 2.211 237 K HA 0.339 4.659 4.320 0.000 0.000 0.275 237 K C -1.033 175.555 176.600 -0.021 0.000 1.024 237 K CA -0.503 55.756 56.287 -0.047 0.000 0.887 237 K CB 0.501 32.974 32.500 -0.045 0.000 1.084 237 K HN 0.540 nan 8.250 nan 0.000 0.463 238 L N 4.103 125.315 121.223 -0.019 0.000 2.333 238 L HA 0.352 4.692 4.340 0.000 0.000 0.280 238 L C -0.262 176.604 176.870 -0.007 0.000 1.004 238 L CA -1.035 53.800 54.840 -0.008 0.000 0.820 238 L CB 1.700 43.756 42.059 -0.005 0.000 1.247 238 L HN 0.696 nan 8.230 nan 0.000 0.416 239 D N 1.970 122.367 120.400 -0.005 0.000 2.388 239 D HA 0.129 4.769 4.640 0.000 0.000 0.254 239 D C -0.077 176.221 176.300 -0.002 0.000 1.111 239 D CA -0.552 53.446 54.000 -0.004 0.000 0.993 239 D CB 1.343 42.140 40.800 -0.004 0.000 1.118 239 D HN 0.302 nan 8.370 nan 0.000 0.502 240 K N -0.047 120.352 120.400 -0.002 0.000 2.491 240 K HA 0.126 4.446 4.320 0.000 0.000 0.279 240 K C 0.856 177.454 176.600 -0.004 0.000 1.026 240 K CA 0.905 57.191 56.287 -0.002 0.000 1.070 240 K CB -0.106 32.392 32.500 -0.003 0.000 0.887 240 K HN 0.628 nan 8.250 nan 0.000 0.481 241 G N 2.958 111.757 108.800 -0.003 0.000 2.217 241 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 241 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 241 G C -0.211 174.687 174.900 -0.004 0.000 0.990 241 G CA 0.162 45.258 45.100 -0.007 0.000 0.627 241 G HN 0.681 nan 8.290 nan 0.000 0.522 242 E N -0.120 120.080 120.200 0.000 0.000 2.366 242 E HA 0.495 4.845 4.350 0.000 0.000 0.266 242 E C -0.216 176.389 176.600 0.008 0.000 1.051 242 E CA -0.209 56.193 56.400 0.002 0.000 0.884 242 E CB 1.877 31.577 29.700 0.001 0.000 1.006 242 E HN 0.139 nan 8.360 nan 0.000 0.417 243 V N 3.695 123.614 119.914 0.008 0.000 2.487 243 V HA 0.245 4.365 4.120 0.000 0.000 0.298 243 V C -0.851 175.249 176.094 0.010 0.000 1.028 243 V CA -0.805 61.504 62.300 0.016 0.000 0.860 243 V CB 1.486 33.321 31.823 0.019 0.000 0.991 243 V HN 0.423 nan 8.190 nan 0.000 0.427 244 L N 6.683 127.914 121.223 0.014 0.000 2.296 244 L HA 0.686 5.026 4.340 0.000 0.000 0.286 244 L C -0.667 176.211 176.870 0.014 0.000 1.023 244 L CA 0.047 54.891 54.840 0.006 0.000 0.812 244 L CB 1.382 43.443 42.059 0.003 0.000 1.223 244 L HN 0.561 nan 8.230 nan 0.000 0.421 245 I N 5.539 126.108 120.570 -0.002 0.000 2.359 245 I HA 0.653 4.823 4.170 0.000 0.000 0.284 245 I C -0.169 175.938 176.117 -0.017 0.000 1.018 245 I CA -0.119 61.188 61.300 0.011 0.000 1.173 245 I CB 1.488 39.450 38.000 -0.064 0.000 1.326 245 I HN 0.710 nan 8.210 nan 0.000 0.462 246 A N 6.053 128.878 122.820 0.008 0.000 2.330 246 A HA 0.657 4.977 4.320 0.000 0.000 0.313 246 A C -0.441 177.103 177.584 -0.066 0.000 1.124 246 A CA -0.599 51.411 52.037 -0.045 0.000 0.774 246 A CB 0.903 19.857 19.000 -0.077 0.000 1.198 246 A HN 0.661 nan 8.150 nan 0.000 0.465 247 Q N 0.590 120.361 119.800 -0.048 0.000 2.382 247 Q HA 0.408 4.749 4.340 0.000 0.000 0.229 247 Q C -1.088 174.814 176.000 -0.163 0.000 1.006 247 Q CA -0.104 55.678 55.803 -0.034 0.000 0.916 247 Q CB 0.803 29.570 28.738 0.047 0.000 1.235 247 Q HN 0.656 nan 8.270 nan 0.000 0.512 248 F N 0.736 120.740 119.950 0.091 0.000 2.429 248 F HA 0.248 4.775 4.527 0.000 0.000 0.348 248 F C 0.929 176.771 175.800 0.070 0.000 1.109 248 F CA 0.028 58.072 58.000 0.073 0.000 1.232 248 F CB 1.089 40.120 39.000 0.053 0.000 1.157 248 F HN 0.475 nan 8.300 nan 0.000 0.564 249 T N -1.920 112.796 114.554 0.270 0.000 2.787 249 T HA 0.245 4.595 4.350 0.000 0.000 0.297 249 T C 0.696 175.472 174.700 0.126 0.000 1.221 249 T CA -0.778 61.423 62.100 0.168 0.000 1.006 249 T CB 1.426 70.383 68.868 0.149 0.000 1.328 249 T HN 0.649 nan 8.240 nan 0.000 0.509 250 E N -0.204 120.045 120.200 0.081 0.000 2.147 250 E HA -0.287 4.063 4.350 0.000 0.000 0.199 250 E C 1.179 177.680 176.600 -0.165 0.000 1.005 250 E CA 1.902 58.280 56.400 -0.037 0.000 0.810 250 E CB -0.172 29.492 29.700 -0.061 0.000 0.736 250 E HN 0.760 nan 8.360 nan 0.000 0.460 251 H N -1.587 117.477 119.070 -0.009 0.000 2.595 251 H HA 0.196 4.752 4.556 0.000 0.000 0.265 251 H C -0.226 175.092 175.328 -0.017 0.000 0.953 251 H CA 0.811 56.810 56.048 -0.081 0.000 1.197 251 H CB 0.979 30.610 29.762 -0.218 0.000 1.438 251 H HN -0.110 nan 8.280 nan 0.000 0.531 252 T N -0.081 114.603 114.554 0.217 0.000 2.833 252 T HA 0.221 4.571 4.350 0.000 0.000 0.297 252 T C 0.547 175.452 174.700 0.342 0.000 1.015 252 T CA -0.384 61.918 62.100 0.337 0.000 0.963 252 T CB 1.311 70.403 68.868 0.375 0.000 0.955 252 T HN 0.292 nan 8.240 nan 0.000 0.449 253 S N 1.099 116.968 115.700 0.281 0.000 2.559 253 S HA 0.657 5.127 4.470 0.000 0.000 0.226 253 S C 0.458 175.150 174.600 0.153 0.000 1.000 253 S CA -0.286 58.018 58.200 0.173 0.000 0.948 253 S CB 0.466 63.697 63.200 0.050 0.000 0.870 253 S HN 0.865 nan 8.310 nan 0.000 0.497 254 A N 0.762 123.774 122.820 0.320 0.000 2.574 254 A HA 0.788 5.108 4.320 0.000 0.000 0.297 254 A C -1.487 176.280 177.584 0.304 0.000 1.062 254 A CA -0.737 51.498 52.037 0.330 0.000 0.686 254 A CB 1.041 20.142 19.000 0.169 0.000 1.285 254 A HN 0.385 nan 8.150 nan 0.000 0.403 255 I N 1.093 121.816 120.570 0.255 0.000 2.533 255 I HA 0.447 4.617 4.170 0.000 0.000 0.290 255 I C -0.310 175.819 176.117 0.021 0.000 1.056 255 I CA -0.476 60.867 61.300 0.073 0.000 1.057 255 I CB 2.346 40.335 38.000 -0.018 0.000 1.240 255 I HN 0.679 nan 8.210 nan 0.000 0.423 256 K N 5.226 125.582 120.400 -0.073 0.000 2.270 256 K HA 0.749 5.069 4.320 0.000 0.000 0.255 256 K C -1.567 174.968 176.600 -0.108 0.000 0.936 256 K CA -0.583 55.655 56.287 -0.081 0.000 0.809 256 K CB 2.232 34.656 32.500 -0.126 0.000 1.131 256 K HN 0.375 nan 8.250 nan 0.000 0.427 257 V N 4.360 124.235 119.914 -0.064 0.000 2.448 257 V HA 0.471 4.592 4.120 0.000 0.000 0.295 257 V C -0.431 175.636 176.094 -0.046 0.000 1.025 257 V CA -0.827 61.437 62.300 -0.059 0.000 0.859 257 V CB 1.442 33.243 31.823 -0.037 0.000 0.988 257 V HN 0.736 nan 8.190 nan 0.000 0.431 258 R N 2.751 123.218 120.500 -0.053 0.000 2.437 258 R HA 0.726 5.066 4.340 0.000 0.000 0.310 258 R C 0.222 176.507 176.300 -0.024 0.000 0.955 258 R CA 0.183 56.263 56.100 -0.034 0.000 0.851 258 R CB 1.910 32.185 30.300 -0.042 0.000 1.161 258 R HN 1.161 nan 8.270 nan 0.000 0.446 259 G N 2.086 110.880 108.800 -0.010 0.000 2.555 259 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 259 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 259 G C -1.246 173.656 174.900 0.004 0.000 1.275 259 G CA -0.970 44.128 45.100 -0.004 0.000 0.871 259 G HN 0.515 nan 8.290 nan 0.000 0.603 260 K N 0.309 120.716 120.400 0.010 0.000 2.378 260 K HA 0.592 4.912 4.320 0.000 0.000 0.288 260 K C 0.316 176.935 176.600 0.032 0.000 1.057 260 K CA 0.476 56.775 56.287 0.021 0.000 0.971 260 K CB 0.049 32.563 32.500 0.022 0.000 0.975 260 K HN 1.576 nan 8.250 nan 0.000 0.475 261 A N 4.352 127.199 122.820 0.044 0.000 2.572 261 A HA 0.320 4.640 4.320 0.000 0.000 0.295 261 A C -2.150 175.501 177.584 0.112 0.000 1.072 261 A CA -0.734 51.343 52.037 0.067 0.000 0.691 261 A CB 0.804 19.826 19.000 0.037 0.000 1.291 261 A HN 0.708 nan 8.150 nan 0.000 0.404 262 Y N 1.317 121.616 120.300 -0.002 0.000 2.341 262 Y HA 0.686 5.236 4.550 0.000 0.000 0.340 262 Y C -0.541 175.359 175.900 0.000 0.000 0.997 262 Y CA -0.365 57.735 58.100 0.000 0.000 1.149 262 Y CB 0.837 39.298 38.460 0.002 0.000 1.171 262 Y HN 0.515 nan 8.280 nan 0.000 0.494 263 I N 6.030 126.483 120.570 -0.195 0.000 2.465 263 I HA 0.334 4.504 4.170 0.000 0.000 0.291 263 I C -1.028 174.970 176.117 -0.198 0.000 1.014 263 I CA -0.692 60.532 61.300 -0.125 0.000 1.093 263 I CB 1.889 39.834 38.000 -0.092 0.000 1.267 263 I HN 0.494 nan 8.210 nan 0.000 0.431 264 Q N 4.750 124.494 119.800 -0.093 0.000 2.331 264 Q HA 0.573 4.913 4.340 0.000 0.000 0.267 264 Q C -0.395 175.530 176.000 -0.125 0.000 1.006 264 Q CA -0.756 54.988 55.803 -0.098 0.000 0.818 264 Q CB 2.584 31.312 28.738 -0.016 0.000 1.276 264 Q HN 0.762 nan 8.270 nan 0.000 0.450 265 T N -2.216 112.244 114.554 -0.157 0.000 2.773 265 T HA 0.370 4.720 4.350 0.000 0.000 0.278 265 T C 0.744 175.278 174.700 -0.276 0.000 1.011 265 T CA -0.880 61.073 62.100 -0.246 0.000 1.014 265 T CB 1.423 70.165 68.868 -0.211 0.000 1.293 265 T HN 0.640 nan 8.240 nan 0.000 0.554 266 R N -0.552 119.710 120.500 -0.397 0.000 2.170 266 R HA -0.135 4.205 4.340 0.000 0.000 0.242 266 R C 1.411 177.581 176.300 -0.216 0.000 1.145 266 R CA 1.517 57.409 56.100 -0.346 0.000 0.984 266 R CB -0.385 29.667 30.300 -0.413 0.000 0.869 266 R HN 0.654 nan 8.270 nan 0.000 0.455 267 H N -1.430 117.602 119.070 -0.064 0.000 2.539 267 H HA 0.304 4.860 4.556 0.000 0.000 0.269 267 H C 1.048 176.346 175.328 -0.050 0.000 0.980 267 H CA 0.816 56.836 56.048 -0.047 0.000 1.152 267 H CB 0.702 30.441 29.762 -0.037 0.000 1.407 267 H HN 0.456 nan 8.280 nan 0.000 0.564 268 G N 0.121 108.928 108.800 0.011 0.000 2.318 268 G HA2 -0.089 3.871 3.960 0.000 0.000 0.367 268 G HA3 -0.089 3.871 3.960 0.000 0.000 0.367 268 G C -0.882 173.974 174.900 -0.073 0.000 1.260 268 G CA -0.416 44.672 45.100 -0.020 0.000 1.055 268 G HN 0.399 nan 8.290 nan 0.000 0.484 269 V N -0.631 119.218 119.914 -0.108 0.000 2.617 269 V HA 0.912 5.032 4.120 0.000 0.000 0.298 269 V C 0.141 176.116 176.094 -0.198 0.000 1.048 269 V CA -0.177 61.983 62.300 -0.234 0.000 0.964 269 V CB 1.318 32.885 31.823 -0.427 0.000 1.004 269 V HN 1.563 nan 8.190 nan 0.000 0.466 270 I N 2.685 123.113 120.570 -0.237 0.000 2.894 270 I HA 0.627 4.797 4.170 0.000 0.000 0.302 270 I C -0.674 175.330 176.117 -0.188 0.000 1.188 270 I CA -0.398 60.809 61.300 -0.156 0.000 1.014 270 I CB 2.379 40.332 38.000 -0.079 0.000 1.242 270 I HN 0.874 nan 8.210 nan 0.000 0.430 271 E N 3.564 123.700 120.200 -0.106 0.000 2.199 271 E HA 0.415 4.765 4.350 0.000 0.000 0.265 271 E C -1.117 175.471 176.600 -0.021 0.000 0.882 271 E CA -0.697 55.668 56.400 -0.059 0.000 0.759 271 E CB 1.742 31.437 29.700 -0.008 0.000 1.148 271 E HN 0.614 nan 8.360 nan 0.000 0.412 272 S N 2.797 118.492 115.700 -0.009 0.000 2.584 272 S HA 0.336 4.806 4.470 0.000 0.000 0.273 272 S C -0.105 174.502 174.600 0.011 0.000 1.311 272 S CA -0.857 57.343 58.200 -0.000 0.000 1.034 272 S CB 1.362 64.560 63.200 -0.003 0.000 0.939 272 S HN 0.396 nan 8.310 nan 0.000 0.513 273 E N 0.701 120.907 120.200 0.010 0.000 2.212 273 E HA 0.518 4.868 4.350 0.000 0.000 0.268 273 E C 0.428 177.034 176.600 0.010 0.000 0.902 273 E CA -1.100 55.308 56.400 0.013 0.000 0.779 273 E CB 1.684 31.392 29.700 0.013 0.000 1.172 273 E HN 0.756 nan 8.360 nan 0.000 0.409 274 G N 0.000 108.806 108.800 0.011 0.000 5.446 274 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 274 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 274 G CA 0.000 45.105 45.100 0.008 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925