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 3hhw_1_A DATA FIRST_RESID 193 DATA SEQUENCE AVSDVWSLSK TSXTFQPKKA SLQPLTISLD ELFSSRGEFI SVGGNGRXSH DATA SEQUENCE KEAILLGLRY KKLYNQARVK YSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 193 A HA 0.000 nan 4.320 nan 0.000 0.000 193 A C 0.000 177.572 177.584 -0.020 0.000 0.000 193 A CA 0.000 51.998 52.037 -0.066 0.000 0.000 193 A CB 0.000 18.910 19.000 -0.151 0.000 0.000 194 V N 0.492 120.361 119.914 -0.075 0.000 2.583 194 V HA 0.698 4.818 4.120 -0.000 0.000 0.287 194 V C 0.642 176.756 176.094 0.034 0.000 1.051 194 V CA 0.038 62.329 62.300 -0.015 0.000 1.010 194 V CB 0.723 32.525 31.823 -0.035 0.000 0.988 194 V HN 0.966 nan 8.190 nan 0.000 0.478 195 S N 2.266 118.122 115.700 0.259 0.000 2.632 195 S HA 0.132 4.602 4.470 -0.000 0.000 0.267 195 S C 1.027 175.691 174.600 0.107 0.000 1.193 195 S CA 0.315 58.602 58.200 0.144 0.000 1.003 195 S CB 0.634 63.922 63.200 0.148 0.000 1.073 195 S HN 1.046 nan 8.310 nan 0.000 0.553 196 D N 0.492 120.929 120.400 0.063 0.000 2.170 196 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 196 D C 1.590 177.903 176.300 0.021 0.000 1.004 196 D CA 1.264 55.286 54.000 0.036 0.000 0.860 196 D CB -0.257 40.560 40.800 0.028 0.000 0.931 196 D HN 0.180 nan 8.370 nan 0.000 0.448 197 V N -1.044 118.872 119.914 0.003 0.000 2.871 197 V HA -0.035 4.085 4.120 -0.000 0.000 0.256 197 V C 1.575 177.598 176.094 -0.117 0.000 1.082 197 V CA 0.878 63.152 62.300 -0.043 0.000 1.105 197 V CB -0.559 31.259 31.823 -0.007 0.000 0.713 197 V HN 0.410 nan 8.190 nan 0.000 0.473 198 W N 0.352 121.504 121.300 -0.247 0.000 2.424 198 W HA -0.176 4.484 4.660 -0.000 0.000 0.264 198 W C 2.549 178.946 176.519 -0.202 0.000 1.229 198 W CA 1.124 58.264 57.345 -0.340 0.000 1.208 198 W CB -0.007 29.227 29.460 -0.376 0.000 1.127 198 W HN 0.258 nan 8.180 nan 0.000 0.588 199 S N -0.080 115.678 115.700 0.097 0.000 2.400 199 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 199 S C 1.155 175.756 174.600 0.002 0.000 1.025 199 S CA 0.692 58.913 58.200 0.035 0.000 0.993 199 S CB -0.337 62.859 63.200 -0.006 0.000 0.808 199 S HN -0.018 nan 8.310 nan 0.000 0.478 200 L N 2.845 124.034 121.223 -0.057 0.000 2.968 200 L HA 0.254 4.594 4.340 -0.000 0.000 0.235 200 L C 1.757 178.626 176.870 -0.002 0.000 1.323 200 L CA 0.235 54.983 54.840 -0.154 0.000 1.159 200 L CB -1.699 40.045 42.059 -0.525 0.000 1.523 200 L HN 0.337 nan 8.230 nan 0.000 0.468 201 S N -0.520 115.252 115.700 0.120 0.000 2.371 201 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 201 S C 1.865 176.575 174.600 0.182 0.000 1.029 201 S CA 0.717 59.069 58.200 0.253 0.000 0.978 201 S CB 0.040 63.493 63.200 0.423 0.000 0.833 201 S HN 0.429 nan 8.310 nan 0.000 0.466 202 K N 1.950 122.416 120.400 0.110 0.000 2.314 202 K HA 0.071 4.390 4.320 -0.000 0.000 0.198 202 K C 0.042 176.683 176.600 0.070 0.000 1.045 202 K CA 0.701 57.038 56.287 0.082 0.000 0.988 202 K CB -0.183 32.346 32.500 0.049 0.000 0.783 202 K HN 0.602 nan 8.250 nan 0.000 0.484 203 T N 0.428 115.016 114.554 0.056 0.000 2.901 203 T HA 0.173 4.523 4.350 -0.000 0.000 0.301 203 T C 0.340 175.117 174.700 0.130 0.000 1.012 203 T CA -0.687 61.443 62.100 0.050 0.000 1.135 203 T CB 1.413 70.263 68.868 -0.030 0.000 0.936 203 T HN 0.182 nan 8.240 nan 0.000 0.539 207 F N 2.117 122.000 119.950 -0.112 0.000 2.436 207 F HA 0.494 5.021 4.527 0.000 0.000 0.340 207 F C 0.878 176.670 175.800 -0.013 0.000 1.113 207 F CA -0.846 57.106 58.000 -0.080 0.000 1.022 207 F CB 1.570 40.490 39.000 -0.133 0.000 1.128 207 F HN 0.433 nan 8.300 nan 0.000 0.466 208 Q N 4.617 124.552 119.800 0.224 0.000 2.311 208 Q HA 0.176 4.516 4.340 -0.000 0.000 0.272 208 Q C -2.330 173.846 176.000 0.294 0.000 1.012 208 Q CA -1.740 54.177 55.803 0.191 0.000 0.891 208 Q CB 0.885 29.699 28.738 0.126 0.000 1.201 208 Q HN 0.221 nan 8.270 nan 0.000 0.391 209 P HA 0.010 nan 4.420 nan 0.000 0.271 209 P C -0.488 176.861 177.300 0.082 0.000 1.216 209 P CA 0.172 63.417 63.100 0.241 0.000 0.771 209 P CB 0.688 32.483 31.700 0.158 0.000 0.864 210 K N 1.832 122.224 120.400 -0.014 0.000 2.296 210 K HA -0.001 4.319 4.320 -0.000 0.000 0.200 210 K C 1.021 177.595 176.600 -0.043 0.000 1.048 210 K CA 0.806 57.076 56.287 -0.028 0.000 0.966 210 K CB 0.156 32.617 32.500 -0.064 0.000 0.754 210 K HN 0.276 nan 8.250 nan 0.000 0.466 211 K N -0.217 120.140 120.400 -0.070 0.000 2.102 211 K HA 0.159 4.479 4.320 -0.000 0.000 0.244 211 K C 0.767 177.354 176.600 -0.022 0.000 1.021 211 K CA 0.269 56.523 56.287 -0.055 0.000 0.913 211 K CB 1.387 33.840 32.500 -0.079 0.000 1.062 211 K HN 0.025 nan 8.250 nan 0.000 0.485 212 A N 1.227 124.037 122.820 -0.017 0.000 1.821 212 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 212 A C 0.684 178.270 177.584 0.004 0.000 1.214 212 A CA 1.827 53.862 52.037 -0.004 0.000 0.608 212 A CB -0.708 18.289 19.000 -0.005 0.000 0.862 212 A HN 0.671 nan 8.150 nan 0.000 0.448 213 S N -0.559 115.141 115.700 -0.000 0.000 2.543 213 S HA 0.676 5.146 4.470 -0.000 0.000 0.299 213 S C -0.740 173.865 174.600 0.008 0.000 1.125 213 S CA -0.478 57.726 58.200 0.007 0.000 1.098 213 S CB 0.138 63.340 63.200 0.005 0.000 1.063 213 S HN 0.516 nan 8.310 nan 0.000 0.493 214 L N 1.919 123.156 121.223 0.022 0.000 2.506 214 L HA 0.457 4.797 4.340 -0.000 0.000 0.257 214 L C -1.139 175.780 176.870 0.082 0.000 0.964 214 L CA -0.600 54.261 54.840 0.034 0.000 0.836 214 L CB 2.229 44.285 42.059 -0.005 0.000 1.384 214 L HN 0.560 nan 8.230 nan 0.000 0.410 215 Q N 3.977 123.840 119.800 0.105 0.000 2.286 215 Q HA 0.328 4.668 4.340 -0.000 0.000 0.257 215 Q C -2.239 173.884 176.000 0.205 0.000 0.941 215 Q CA -1.676 54.199 55.803 0.121 0.000 0.912 215 Q CB 0.671 29.464 28.738 0.092 0.000 1.192 215 Q HN 0.339 nan 8.270 nan 0.000 0.410 216 P HA -0.086 nan 4.420 nan 0.000 0.269 216 P C -1.087 176.203 177.300 -0.017 0.000 1.217 216 P CA -0.294 62.880 63.100 0.122 0.000 0.783 216 P CB 0.433 32.165 31.700 0.053 0.000 0.898 217 L N 2.581 123.628 121.223 -0.292 0.000 2.255 217 L HA 0.332 4.672 4.340 -0.000 0.000 0.289 217 L C -0.511 176.282 176.870 -0.128 0.000 1.046 217 L CA 0.490 55.082 54.840 -0.412 0.000 0.816 217 L CB -0.001 41.432 42.059 -1.043 0.000 1.197 217 L HN 0.226 nan 8.230 nan 0.000 0.427 218 T N 6.548 121.060 114.554 -0.070 0.000 2.801 218 T HA 0.536 4.886 4.350 -0.000 0.000 0.306 218 T C -0.446 174.252 174.700 -0.003 0.000 1.020 218 T CA -0.101 61.974 62.100 -0.041 0.000 0.948 218 T CB 0.469 69.320 68.868 -0.030 0.000 0.962 218 T HN 0.448 nan 8.240 nan 0.000 0.465 219 I N 2.212 122.794 120.570 0.021 0.000 2.689 219 I HA 0.734 4.904 4.170 -0.000 0.000 0.299 219 I C -0.370 175.783 176.117 0.059 0.000 1.059 219 I CA -0.201 61.133 61.300 0.058 0.000 1.055 219 I CB 2.263 40.326 38.000 0.105 0.000 1.243 219 I HN 0.558 nan 8.210 nan 0.000 0.425 220 S N 4.689 120.435 115.700 0.078 0.000 2.667 220 S HA 0.543 5.013 4.470 -0.000 0.000 0.292 220 S C 0.745 175.426 174.600 0.135 0.000 1.126 220 S CA -0.679 57.587 58.200 0.110 0.000 0.881 220 S CB 1.206 64.472 63.200 0.111 0.000 1.132 220 S HN 0.654 nan 8.310 nan 0.000 0.492 221 L N 1.395 122.726 121.223 0.180 0.000 2.141 221 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 221 L C 1.546 178.590 176.870 0.289 0.000 1.094 221 L CA 1.037 56.011 54.840 0.223 0.000 0.763 221 L CB -0.338 41.771 42.059 0.083 0.000 0.908 221 L HN 0.652 nan 8.230 nan 0.000 0.437 222 D N -0.145 120.409 120.400 0.256 0.000 2.219 222 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 222 D C 2.059 178.452 176.300 0.156 0.000 0.970 222 D CA 0.892 55.038 54.000 0.244 0.000 0.851 222 D CB 0.056 40.964 40.800 0.180 0.000 0.943 222 D HN 0.388 nan 8.370 nan 0.000 0.488 223 E N 0.115 120.386 120.200 0.118 0.000 2.216 223 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 223 E C 2.097 178.724 176.600 0.045 0.000 0.988 223 E CA 0.296 56.745 56.400 0.081 0.000 0.834 223 E CB 0.056 29.799 29.700 0.071 0.000 0.772 223 E HN 0.372 nan 8.360 nan 0.000 0.479 224 L N -0.919 120.297 121.223 -0.010 0.000 2.616 224 L HA 0.235 4.575 4.340 -0.000 0.000 0.229 224 L C 0.004 176.403 176.870 -0.785 0.000 1.110 224 L CA 0.070 54.758 54.840 -0.252 0.000 0.884 224 L CB 0.300 42.196 42.059 -0.272 0.000 1.115 224 L HN -0.104 nan 8.230 nan 0.000 0.481 225 F N -2.464 117.408 119.950 -0.129 0.000 2.613 225 F HA 0.277 4.804 4.527 -0.000 0.000 0.310 225 F C 1.047 176.777 175.800 -0.116 0.000 1.085 225 F CA -0.523 57.343 58.000 -0.224 0.000 0.945 225 F CB 1.817 40.919 39.000 0.170 0.000 1.298 225 F HN -0.418 nan 8.300 nan 0.000 0.455 226 S N 0.342 116.057 115.700 0.024 0.000 2.345 226 S HA -0.076 4.394 4.470 -0.000 0.000 0.219 226 S C 1.585 176.228 174.600 0.072 0.000 1.031 226 S CA 2.113 60.337 58.200 0.039 0.000 0.984 226 S CB 0.019 63.245 63.200 0.042 0.000 0.874 226 S HN 0.708 nan 8.310 nan 0.000 0.451 227 S N -0.758 114.985 115.700 0.071 0.000 4.193 227 S HA 0.287 4.757 4.470 -0.000 0.000 0.211 227 S C 1.120 175.497 174.600 -0.371 0.000 1.162 227 S CA 0.443 58.572 58.200 -0.118 0.000 1.039 227 S CB -0.296 62.845 63.200 -0.099 0.000 1.371 227 S HN 0.652 nan 8.310 nan 0.000 0.550 228 R N -0.823 119.592 120.500 -0.142 0.000 3.262 228 R HA 0.331 4.671 4.340 -0.000 0.000 0.076 228 R C 2.116 178.522 176.300 0.178 0.000 0.789 228 R CA 0.554 56.545 56.100 -0.181 0.000 2.301 228 R CB -0.855 29.198 30.300 -0.412 0.000 1.525 228 R HN 0.279 nan 8.270 nan 0.000 0.473 229 G N 1.649 110.512 108.800 0.105 0.000 2.421 229 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.216 229 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.216 229 G C 1.307 176.310 174.900 0.171 0.000 1.171 229 G CA 1.293 46.467 45.100 0.123 0.000 0.775 229 G HN 0.398 nan 8.290 nan 0.000 0.543 230 E N 0.055 120.382 120.200 0.213 0.000 2.118 230 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 230 E C 1.976 178.710 176.600 0.223 0.000 0.992 230 E CA 0.980 57.544 56.400 0.273 0.000 0.804 230 E CB -0.557 29.351 29.700 0.347 0.000 0.741 230 E HN 0.390 nan 8.360 nan 0.000 0.458 231 F N 0.264 120.139 119.950 -0.124 0.000 2.126 231 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 231 F C 1.754 177.393 175.800 -0.269 0.000 1.096 231 F CA 1.406 59.000 58.000 -0.677 0.000 1.255 231 F CB 0.028 38.691 39.000 -0.561 0.000 0.997 231 F HN 0.103 nan 8.300 nan 0.000 0.479 232 I N -1.025 119.636 120.570 0.152 0.000 2.584 232 I HA -0.136 4.034 4.170 -0.000 0.000 0.255 232 I C 2.417 178.549 176.117 0.025 0.000 1.145 232 I CA 0.828 62.187 61.300 0.098 0.000 1.462 232 I CB -1.716 36.381 38.000 0.161 0.000 1.102 232 I HN 0.058 nan 8.210 nan 0.000 0.433 233 S N 1.576 117.309 115.700 0.054 0.000 2.359 233 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 233 S C 2.198 176.816 174.600 0.029 0.000 1.035 233 S CA 1.772 60.005 58.200 0.055 0.000 1.018 233 S CB -0.449 62.807 63.200 0.093 0.000 0.876 233 S HN 0.481 nan 8.310 nan 0.000 0.448 234 V N -1.353 118.574 119.914 0.022 0.000 2.667 234 V HA 0.389 4.509 4.120 -0.000 0.000 0.252 234 V C 1.325 177.378 176.094 -0.068 0.000 1.065 234 V CA 1.147 63.452 62.300 0.007 0.000 1.083 234 V CB -0.942 30.931 31.823 0.083 0.000 0.692 234 V HN 0.586 nan 8.190 nan 0.000 0.468 235 G N -0.658 108.062 108.800 -0.133 0.000 2.157 235 G HA2 0.044 4.004 3.960 -0.000 0.000 0.114 235 G HA3 0.044 4.004 3.960 -0.000 0.000 0.114 235 G C 0.292 175.049 174.900 -0.238 0.000 1.041 235 G CA -0.430 44.586 45.100 -0.139 0.000 0.714 235 G HN 1.278 nan 8.290 nan 0.000 0.492 236 G N 0.697 109.229 108.800 -0.445 0.000 2.394 236 G HA2 0.466 4.426 3.960 -0.000 0.000 0.298 236 G HA3 0.466 4.426 3.960 -0.000 0.000 0.298 236 G C 0.084 174.895 174.900 -0.150 0.000 1.087 236 G CA -0.336 44.348 45.100 -0.693 0.000 1.035 236 G HN 0.265 nan 8.290 nan 0.000 0.420 237 N N 1.405 120.071 118.700 -0.058 0.000 2.513 237 N HA 0.215 4.955 4.740 -0.000 0.000 0.274 237 N C 1.502 177.080 175.510 0.114 0.000 1.189 237 N CA 0.123 53.199 53.050 0.042 0.000 0.975 237 N CB 1.679 40.171 38.487 0.007 0.000 1.157 237 N HN 0.384 nan 8.380 nan 0.000 0.465 238 G N 0.329 109.190 108.800 0.102 0.000 2.448 238 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 238 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 238 G C 0.914 175.846 174.900 0.053 0.000 1.135 238 G CA 0.273 45.423 45.100 0.083 0.000 0.784 238 G HN 0.427 nan 8.290 nan 0.000 0.543 242 H N 1.611 120.694 119.070 0.023 0.000 2.357 242 H HA 0.148 4.704 4.556 -0.000 0.000 0.301 242 H C 1.786 177.147 175.328 0.055 0.000 1.082 242 H CA 2.304 58.367 56.048 0.026 0.000 1.342 242 H CB 0.129 29.897 29.762 0.010 0.000 1.389 242 H HN 0.536 nan 8.280 nan 0.000 0.511 243 K N 0.209 120.607 120.400 -0.004 0.000 2.097 243 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 243 K C 2.193 178.809 176.600 0.025 0.000 1.050 243 K CA 1.362 57.646 56.287 -0.005 0.000 0.938 243 K CB 0.001 32.540 32.500 0.066 0.000 0.718 243 K HN 0.401 nan 8.250 nan 0.000 0.442 244 E N -0.400 119.817 120.200 0.029 0.000 2.153 244 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 244 E C 1.487 178.080 176.600 -0.011 0.000 0.988 244 E CA 0.942 57.347 56.400 0.009 0.000 0.811 244 E CB 0.039 29.745 29.700 0.010 0.000 0.746 244 E HN 0.406 nan 8.360 nan 0.000 0.466 245 A N 0.429 123.258 122.820 0.016 0.000 2.081 245 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 245 A C 1.933 179.562 177.584 0.075 0.000 1.158 245 A CA 0.258 52.314 52.037 0.032 0.000 0.724 245 A CB -0.029 19.072 19.000 0.168 0.000 0.826 245 A HN 0.203 nan 8.150 nan 0.000 0.463 246 I N -0.566 120.019 120.570 0.025 0.000 2.286 246 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 246 I C 2.240 178.389 176.117 0.053 0.000 1.104 246 I CA 1.003 62.331 61.300 0.047 0.000 1.397 246 I CB -1.104 36.908 38.000 0.020 0.000 1.072 246 I HN 0.207 nan 8.210 nan 0.000 0.417 247 L N 0.118 121.361 121.223 0.032 0.000 2.083 247 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 247 L C 2.410 179.213 176.870 -0.110 0.000 1.083 247 L CA 1.479 56.314 54.840 -0.008 0.000 0.752 247 L CB -0.856 41.200 42.059 -0.006 0.000 0.899 247 L HN 0.158 nan 8.230 nan 0.000 0.433 248 L N -1.071 120.099 121.223 -0.088 0.000 2.240 248 L HA 0.042 4.382 4.340 -0.000 0.000 0.211 248 L C 2.287 179.158 176.870 0.002 0.000 1.106 248 L CA 1.389 56.169 54.840 -0.100 0.000 0.793 248 L CB -0.770 41.213 42.059 -0.127 0.000 0.927 248 L HN 0.228 nan 8.230 nan 0.000 0.446 249 G N -0.495 108.354 108.800 0.081 0.000 2.448 249 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 249 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 249 G C 0.991 175.827 174.900 -0.107 0.000 1.127 249 G CA 0.134 45.260 45.100 0.043 0.000 0.766 249 G HN 0.233 nan 8.290 nan 0.000 0.552 250 L N 0.520 121.726 121.223 -0.028 0.000 2.974 250 L HA 0.308 4.648 4.340 -0.000 0.000 0.250 250 L C 1.889 178.756 176.870 -0.006 0.000 1.376 250 L CA 0.538 55.380 54.840 0.004 0.000 1.170 250 L CB -0.632 41.483 42.059 0.093 0.000 1.577 250 L HN 0.253 nan 8.230 nan 0.000 0.429 251 R N -1.827 118.651 120.500 -0.037 0.000 2.437 251 R HA -0.016 4.324 4.340 -0.000 0.000 0.184 251 R C 1.953 178.243 176.300 -0.017 0.000 0.850 251 R CA 0.056 56.144 56.100 -0.020 0.000 1.073 251 R CB -0.195 30.101 30.300 -0.006 0.000 1.336 251 R HN 0.251 nan 8.270 nan 0.000 0.640 252 Y N 1.723 121.907 120.300 -0.193 0.000 2.207 252 Y HA -0.110 4.440 4.550 0.000 0.000 0.287 252 Y C 1.283 177.104 175.900 -0.131 0.000 1.156 252 Y CA 1.624 59.609 58.100 -0.192 0.000 1.182 252 Y CB 0.384 38.602 38.460 -0.403 0.000 0.979 252 Y HN -0.114 nan 8.280 nan 0.000 0.521 253 K N 0.412 120.772 120.400 -0.067 0.000 2.367 253 K HA 0.043 4.363 4.320 -0.000 0.000 0.194 253 K C -0.012 176.544 176.600 -0.072 0.000 1.027 253 K CA 0.321 56.555 56.287 -0.088 0.000 1.075 253 K CB 0.278 32.778 32.500 -0.001 0.000 0.845 253 K HN 0.236 nan 8.250 nan 0.000 0.529 254 K N 0.849 121.216 120.400 -0.055 0.000 3.244 254 K HA -0.159 4.161 4.320 -0.000 0.000 0.270 254 K C -0.332 176.268 176.600 0.000 0.000 1.016 254 K CA 0.618 56.888 56.287 -0.028 0.000 0.754 254 K CB -1.925 30.544 32.500 -0.051 0.000 1.326 254 K HN 0.127 nan 8.250 nan 0.000 0.465 255 L N -3.762 117.478 121.223 0.027 0.000 3.132 255 L HA 0.279 4.619 4.340 -0.000 0.000 0.333 255 L C 0.744 177.650 176.870 0.060 0.000 1.293 255 L CA -0.600 54.259 54.840 0.031 0.000 0.809 255 L CB -0.472 41.598 42.059 0.019 0.000 1.244 255 L HN 0.123 nan 8.230 nan 0.000 0.586 256 Y N 1.343 121.614 120.300 -0.047 0.000 2.201 256 Y HA 0.083 4.633 4.550 -0.000 0.000 0.292 256 Y C 1.821 177.689 175.900 -0.054 0.000 1.119 256 Y CA 1.745 59.808 58.100 -0.060 0.000 1.127 256 Y CB 0.123 38.550 38.460 -0.055 0.000 1.019 256 Y HN 0.381 nan 8.280 nan 0.000 0.514 257 N N 0.117 118.717 118.700 -0.168 0.000 2.244 257 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 257 N C 1.788 177.187 175.510 -0.185 0.000 1.016 257 N CA 1.352 54.254 53.050 -0.247 0.000 0.866 257 N CB -0.259 38.180 38.487 -0.079 0.000 0.980 257 N HN 0.508 nan 8.380 nan 0.000 0.430 258 Q N -0.151 119.585 119.800 -0.107 0.000 2.172 258 Q HA 0.066 4.406 4.340 -0.000 0.000 0.200 258 Q C 1.780 177.732 176.000 -0.080 0.000 0.964 258 Q CA 1.121 56.876 55.803 -0.079 0.000 0.855 258 Q CB 0.016 28.732 28.738 -0.036 0.000 0.918 258 Q HN 0.447 nan 8.270 nan 0.000 0.444 259 A N 0.367 123.142 122.820 -0.075 0.000 1.970 259 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 259 A C 1.950 179.466 177.584 -0.114 0.000 1.170 259 A CA 1.089 53.123 52.037 -0.004 0.000 0.645 259 A CB -0.315 18.663 19.000 -0.037 0.000 0.816 259 A HN 0.232 nan 8.150 nan 0.000 0.447 260 R N -0.514 119.818 120.500 -0.280 0.000 2.152 260 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 260 R C 1.646 177.832 176.300 -0.190 0.000 1.117 260 R CA 1.847 57.758 56.100 -0.316 0.000 0.981 260 R CB -0.552 29.436 30.300 -0.519 0.000 0.870 260 R HN 0.294 nan 8.270 nan 0.000 0.451 261 V N -0.677 119.137 119.914 -0.167 0.000 3.125 261 V HA 0.102 4.222 4.120 -0.000 0.000 0.249 261 V C 1.247 177.243 176.094 -0.162 0.000 1.113 261 V CA 1.053 63.270 62.300 -0.138 0.000 1.106 261 V CB 0.010 31.762 31.823 -0.120 0.000 0.768 261 V HN 0.277 nan 8.190 nan 0.000 0.468 262 K N -1.090 119.179 120.400 -0.217 0.000 2.242 262 K HA 0.152 4.472 4.320 -0.000 0.000 0.200 262 K C -0.225 176.016 176.600 -0.597 0.000 1.050 262 K CA 0.572 56.608 56.287 -0.418 0.000 0.981 262 K CB 0.241 32.428 32.500 -0.522 0.000 0.795 262 K HN 0.457 nan 8.250 nan 0.000 0.477 263 Y N -0.811 119.445 120.300 -0.074 0.000 2.598 263 Y HA 0.082 4.632 4.550 -0.000 0.000 0.340 263 Y C 1.599 177.465 175.900 -0.056 0.000 1.038 263 Y CA -1.002 57.072 58.100 -0.044 0.000 1.100 263 Y CB 1.438 39.876 38.460 -0.036 0.000 1.281 263 Y HN -0.114 nan 8.280 nan 0.000 0.488 264 S N 1.251 117.064 115.700 0.188 0.000 2.380 264 S HA -0.115 4.355 4.470 -0.000 0.000 0.217 264 S C 0.703 175.339 174.600 0.061 0.000 1.036 264 S CA 1.090 59.358 58.200 0.114 0.000 1.050 264 S CB -0.450 62.843 63.200 0.154 0.000 1.016 264 S HN 0.784 nan 8.310 nan 0.000 0.419 265 L N 0.000 121.289 121.223 0.110 0.000 2.949 265 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 265 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 265 L CB 0.000 41.873 42.059 -0.311 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502