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 1j1e_1_B DATA FIRST_RESID 203 DATA SEQUENCE TEREKKKKIL AERRKVLAID HLNEDQLREK AKELWQTIYN LEAEKFDLQE DATA SEQUENCE KFKQQKYEIN VLRNRINDN 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 203 T HA 0.000 nan 4.350 nan 0.000 0.000 203 T C 0.000 174.701 174.700 0.001 0.000 0.000 203 T CA 0.000 62.101 62.100 0.001 0.000 0.000 203 T CB 0.000 68.869 68.868 0.001 0.000 0.000 204 E N 0.498 120.698 120.200 0.001 0.000 2.047 204 E HA -0.113 4.225 4.350 -0.021 0.000 0.191 204 E C 2.155 178.756 176.600 0.001 0.000 0.987 204 E CA 1.544 57.945 56.400 0.001 0.000 0.799 204 E CB -0.289 29.412 29.700 0.001 0.000 0.752 204 E HN 0.637 nan 8.360 nan 0.000 0.449 205 R N 0.855 121.356 120.500 0.001 0.000 2.139 205 R HA -0.156 4.171 4.340 -0.021 0.000 0.243 205 R C 1.876 178.177 176.300 0.001 0.000 1.145 205 R CA 1.830 57.931 56.100 0.001 0.000 0.976 205 R CB -0.126 30.174 30.300 0.001 0.000 0.866 205 R HN 0.146 nan 8.270 nan 0.000 0.449 206 E N -0.254 119.947 120.200 0.001 0.000 2.274 206 E HA -0.097 4.241 4.350 -0.021 0.000 0.194 206 E C 1.657 178.258 176.600 0.002 0.000 0.996 206 E CA 0.506 56.907 56.400 0.002 0.000 0.840 206 E CB 0.267 29.968 29.700 0.001 0.000 0.772 206 E HN 0.251 nan 8.360 nan 0.000 0.491 207 K N 1.043 121.445 120.400 0.002 0.000 2.025 207 K HA -0.126 4.182 4.320 -0.021 0.000 0.207 207 K C 1.955 178.557 176.600 0.003 0.000 1.049 207 K CA 0.844 57.132 56.287 0.003 0.000 0.933 207 K CB -0.296 32.205 32.500 0.003 0.000 0.714 207 K HN 0.013 nan 8.250 nan 0.000 0.438 208 K N 1.352 121.754 120.400 0.003 0.000 2.020 208 K HA -0.171 4.137 4.320 -0.021 0.000 0.212 208 K C 1.994 178.596 176.600 0.003 0.000 1.050 208 K CA 1.497 57.786 56.287 0.003 0.000 0.929 208 K CB 0.082 32.584 32.500 0.003 0.000 0.714 208 K HN -0.119 nan 8.250 nan 0.000 0.443 209 K N 0.994 121.395 120.400 0.003 0.000 2.113 209 K HA -0.212 4.096 4.320 -0.021 0.000 0.208 209 K C 2.061 178.663 176.600 0.003 0.000 1.047 209 K CA 1.497 57.786 56.287 0.003 0.000 0.928 209 K CB -0.241 32.260 32.500 0.002 0.000 0.716 209 K HN 0.281 nan 8.250 nan 0.000 0.446 210 K N 0.545 120.947 120.400 0.003 0.000 2.025 210 K HA -0.085 4.222 4.320 -0.021 0.000 0.207 210 K C 2.062 178.665 176.600 0.005 0.000 1.049 210 K CA 0.844 57.134 56.287 0.004 0.000 0.933 210 K CB 0.075 32.577 32.500 0.004 0.000 0.714 210 K HN -0.091 nan 8.250 nan 0.000 0.438 211 I N 1.846 122.418 120.570 0.005 0.000 2.133 211 I HA -0.239 3.918 4.170 -0.021 0.000 0.238 211 I C 2.375 178.496 176.117 0.007 0.000 1.074 211 I CA 1.248 62.551 61.300 0.006 0.000 1.342 211 I CB -1.225 36.778 38.000 0.005 0.000 1.053 211 I HN 0.237 nan 8.210 nan 0.000 0.404 212 L N 0.733 121.960 121.223 0.006 0.000 2.349 212 L HA -0.181 4.147 4.340 -0.021 0.000 0.220 212 L C 2.630 179.505 176.870 0.008 0.000 1.130 212 L CA 0.882 55.726 54.840 0.007 0.000 0.791 212 L CB -0.586 41.476 42.059 0.006 0.000 0.918 212 L HN 0.232 nan 8.230 nan 0.000 0.444 213 A N -0.198 122.627 122.820 0.007 0.000 1.898 213 A HA -0.177 4.130 4.320 -0.021 0.000 0.214 213 A C 2.209 179.798 177.584 0.009 0.000 1.183 213 A CA 1.288 53.329 52.037 0.007 0.000 0.622 213 A CB -0.258 18.745 19.000 0.006 0.000 0.824 213 A HN 0.313 nan 8.150 nan 0.000 0.444 214 E N 0.240 120.445 120.200 0.009 0.000 2.072 214 E HA -0.161 4.177 4.350 -0.021 0.000 0.191 214 E C 2.162 178.770 176.600 0.012 0.000 0.985 214 E CA 1.109 57.515 56.400 0.009 0.000 0.801 214 E CB -0.195 29.510 29.700 0.008 0.000 0.750 214 E HN 0.343 nan 8.360 nan 0.000 0.452 215 R N 0.429 120.937 120.500 0.013 0.000 2.094 215 R HA -0.112 4.216 4.340 -0.021 0.000 0.239 215 R C 2.444 178.757 176.300 0.022 0.000 1.137 215 R CA 1.690 57.800 56.100 0.017 0.000 0.943 215 R CB -0.784 29.524 30.300 0.015 0.000 0.850 215 R HN 0.276 nan 8.270 nan 0.000 0.433 216 R N 0.778 121.289 120.500 0.019 0.000 2.117 216 R HA -0.140 4.188 4.340 -0.021 0.000 0.243 216 R C 2.285 178.599 176.300 0.024 0.000 1.143 216 R CA 1.451 57.564 56.100 0.022 0.000 0.968 216 R CB -0.177 30.133 30.300 0.017 0.000 0.863 216 R HN 0.297 nan 8.270 nan 0.000 0.444 217 K N 0.144 120.554 120.400 0.017 0.000 2.026 217 K HA -0.098 4.210 4.320 -0.021 0.000 0.208 217 K C 2.192 178.799 176.600 0.012 0.000 1.048 217 K CA 1.494 57.788 56.287 0.012 0.000 0.929 217 K CB -0.250 32.255 32.500 0.007 0.000 0.713 217 K HN 0.039 nan 8.250 nan 0.000 0.439 218 V N 2.449 122.375 119.914 0.020 0.000 2.255 218 V HA -0.255 3.853 4.120 -0.021 0.000 0.247 218 V C 2.419 178.550 176.094 0.061 0.000 1.051 218 V CA 1.682 63.999 62.300 0.029 0.000 1.018 218 V CB -0.674 31.168 31.823 0.032 0.000 0.641 218 V HN 0.273 nan 8.190 nan 0.000 0.445 219 L N -0.169 121.098 121.223 0.073 0.000 2.189 219 L HA -0.217 4.111 4.340 -0.021 0.000 0.214 219 L C 2.459 179.449 176.870 0.199 0.000 1.097 219 L CA 1.563 56.473 54.840 0.117 0.000 0.764 219 L CB -0.609 41.492 42.059 0.070 0.000 0.900 219 L HN 0.450 nan 8.230 nan 0.000 0.436 220 A N -0.782 122.106 122.820 0.114 0.000 1.993 220 A HA 0.142 4.449 4.320 -0.021 0.000 0.207 220 A C 2.024 179.533 177.584 -0.125 0.000 1.224 220 A CA 0.297 52.391 52.037 0.094 0.000 0.749 220 A CB 0.042 19.070 19.000 0.046 0.000 0.884 220 A HN 0.278 nan 8.150 nan 0.000 0.467 221 I N -0.840 119.643 120.570 -0.145 0.000 2.810 221 I HA -0.019 4.139 4.170 -0.021 0.000 0.262 221 I C 1.438 177.388 176.117 -0.279 0.000 1.131 221 I CA 0.559 61.729 61.300 -0.217 0.000 1.453 221 I CB -0.309 37.635 38.000 -0.094 0.000 1.161 221 I HN 0.085 nan 8.210 nan 0.000 0.444 222 D N 1.163 121.471 120.400 -0.152 0.000 2.172 222 D HA -0.247 4.380 4.640 -0.021 0.000 0.196 222 D C 1.884 178.147 176.300 -0.061 0.000 0.999 222 D CA 1.854 55.811 54.000 -0.071 0.000 0.856 222 D CB -0.298 40.512 40.800 0.016 0.000 0.934 222 D HN 0.632 nan 8.370 nan 0.000 0.453 223 H N -1.294 117.779 119.070 0.006 0.000 2.535 223 H HA 0.214 4.757 4.556 -0.021 0.000 0.273 223 H C 0.582 175.913 175.328 0.005 0.000 0.983 223 H CA -0.203 55.848 56.048 0.005 0.000 1.238 223 H CB -0.547 29.218 29.762 0.005 0.000 1.412 223 H HN 0.034 nan 8.280 nan 0.000 0.562 224 L N 2.349 123.371 121.223 -0.336 0.000 2.483 224 L HA 0.036 4.364 4.340 -0.021 0.000 0.276 224 L C 0.408 177.242 176.870 -0.060 0.000 1.213 224 L CA -0.094 54.650 54.840 -0.160 0.000 0.843 224 L CB 0.134 42.067 42.059 -0.210 0.000 1.107 224 L HN 0.504 nan 8.230 nan 0.000 0.487 225 N N -0.266 118.424 118.700 -0.018 0.000 2.472 225 N HA 0.120 4.847 4.740 -0.021 0.000 0.289 225 N C 0.645 176.147 175.510 -0.013 0.000 1.156 225 N CA -0.756 52.289 53.050 -0.008 0.000 0.940 225 N CB 1.046 39.538 38.487 0.008 0.000 1.200 225 N HN 0.692 nan 8.380 nan 0.000 0.511 226 E N 0.066 120.259 120.200 -0.011 0.000 2.196 226 E HA -0.463 3.875 4.350 -0.021 0.000 0.222 226 E C 0.681 177.274 176.600 -0.012 0.000 1.072 226 E CA 2.280 58.672 56.400 -0.012 0.000 0.902 226 E CB -0.193 29.502 29.700 -0.009 0.000 0.780 226 E HN 0.791 nan 8.360 nan 0.000 0.467 227 D N -0.676 119.719 120.400 -0.008 0.000 2.183 227 D HA -0.118 4.510 4.640 -0.021 0.000 0.203 227 D C 1.840 178.138 176.300 -0.005 0.000 0.969 227 D CA 0.891 54.888 54.000 -0.006 0.000 0.842 227 D CB 0.062 40.861 40.800 -0.002 0.000 0.957 227 D HN 0.376 nan 8.370 nan 0.000 0.484 228 Q N -0.182 119.616 119.800 -0.004 0.000 2.311 228 Q HA 0.032 4.360 4.340 -0.021 0.000 0.203 228 Q C 2.409 178.401 176.000 -0.012 0.000 0.954 228 Q CA 0.291 56.093 55.803 -0.002 0.000 0.885 228 Q CB 0.399 29.140 28.738 0.004 0.000 0.963 228 Q HN 0.330 nan 8.270 nan 0.000 0.471 229 L N 0.011 121.221 121.223 -0.021 0.000 1.988 229 L HA -0.176 4.152 4.340 -0.021 0.000 0.207 229 L C 2.428 179.292 176.870 -0.011 0.000 1.071 229 L CA 1.210 56.036 54.840 -0.024 0.000 0.744 229 L CB -0.370 41.673 42.059 -0.027 0.000 0.893 229 L HN 0.158 nan 8.230 nan 0.000 0.433 230 R N -0.023 120.469 120.500 -0.012 0.000 2.133 230 R HA -0.294 4.034 4.340 -0.021 0.000 0.245 230 R C 2.226 178.525 176.300 -0.002 0.000 1.137 230 R CA 2.227 58.319 56.100 -0.013 0.000 0.947 230 R CB -0.479 29.810 30.300 -0.018 0.000 0.865 230 R HN 0.414 nan 8.270 nan 0.000 0.437 231 E N 0.611 120.812 120.200 0.001 0.000 2.097 231 E HA -0.280 4.058 4.350 -0.021 0.000 0.196 231 E C 1.918 178.530 176.600 0.021 0.000 1.000 231 E CA 1.674 58.080 56.400 0.010 0.000 0.804 231 E CB 0.079 29.785 29.700 0.010 0.000 0.740 231 E HN 0.025 nan 8.360 nan 0.000 0.454 232 K N 0.363 120.772 120.400 0.015 0.000 2.031 232 K HA -0.025 4.283 4.320 -0.021 0.000 0.205 232 K C 1.824 178.450 176.600 0.042 0.000 1.049 232 K CA 1.355 57.655 56.287 0.022 0.000 0.939 232 K CB -0.436 32.064 32.500 -0.001 0.000 0.717 232 K HN 0.173 nan 8.250 nan 0.000 0.438 233 A N 1.122 123.965 122.820 0.038 0.000 1.908 233 A HA -0.235 4.073 4.320 -0.021 0.000 0.218 233 A C 1.996 179.649 177.584 0.114 0.000 1.181 233 A CA 1.994 54.069 52.037 0.064 0.000 0.627 233 A CB -0.523 18.496 19.000 0.031 0.000 0.818 233 A HN 0.357 nan 8.150 nan 0.000 0.445 234 K N -0.734 119.715 120.400 0.081 0.000 1.991 234 K HA -0.210 4.098 4.320 -0.021 0.000 0.212 234 K C 2.230 178.937 176.600 0.178 0.000 1.049 234 K CA 1.644 58.000 56.287 0.116 0.000 0.932 234 K CB -0.252 32.281 32.500 0.056 0.000 0.717 234 K HN 0.686 nan 8.250 nan 0.000 0.441 235 E N 1.147 121.412 120.200 0.108 0.000 2.021 235 E HA -0.248 4.089 4.350 -0.021 0.000 0.200 235 E C 2.148 178.806 176.600 0.097 0.000 1.015 235 E CA 1.424 57.877 56.400 0.088 0.000 0.824 235 E CB -0.142 29.592 29.700 0.056 0.000 0.762 235 E HN 0.208 nan 8.360 nan 0.000 0.454 236 L N -0.229 121.050 121.223 0.093 0.000 1.997 236 L HA -0.244 4.084 4.340 -0.021 0.000 0.216 236 L C 2.507 179.440 176.870 0.105 0.000 1.074 236 L CA 2.067 56.956 54.840 0.082 0.000 0.763 236 L CB -0.679 41.427 42.059 0.078 0.000 0.890 236 L HN 0.471 nan 8.230 nan 0.000 0.434 237 W N 1.068 122.376 121.300 0.012 0.000 2.333 237 W HA -0.325 4.332 4.660 -0.006 0.000 0.316 237 W C 2.801 179.345 176.519 0.041 0.000 1.215 237 W CA 1.995 59.354 57.345 0.023 0.000 1.278 237 W CB -0.375 29.087 29.460 0.004 0.000 1.154 237 W HN 0.182 nan 8.180 nan 0.000 0.486 238 Q N -0.027 119.847 119.800 0.123 0.000 2.173 238 Q HA -0.252 4.076 4.340 -0.021 0.000 0.208 238 Q C 2.203 178.102 176.000 -0.169 0.000 0.989 238 Q CA 3.085 58.834 55.803 -0.090 0.000 0.872 238 Q CB -1.188 27.604 28.738 0.089 0.000 0.909 238 Q HN 0.298 nan 8.270 nan 0.000 0.420 239 T N -1.114 113.387 114.554 -0.090 0.000 2.896 239 T HA 0.040 4.378 4.350 -0.021 0.000 0.263 239 T C 1.792 176.423 174.700 -0.116 0.000 1.050 239 T CA 0.851 62.910 62.100 -0.070 0.000 1.140 239 T CB -0.216 68.636 68.868 -0.026 0.000 0.877 239 T HN 0.370 nan 8.240 nan 0.000 0.457 240 I N 0.144 120.611 120.570 -0.170 0.000 2.163 240 I HA -0.156 4.002 4.170 -0.021 0.000 0.243 240 I C 2.190 178.164 176.117 -0.237 0.000 1.085 240 I CA 1.904 63.094 61.300 -0.183 0.000 1.347 240 I CB -0.393 37.495 38.000 -0.186 0.000 1.044 240 I HN 0.375 nan 8.210 nan 0.000 0.408 241 Y N 2.298 122.243 120.300 -0.592 0.000 2.070 241 Y HA -0.357 4.186 4.550 -0.011 0.000 0.280 241 Y C 2.427 178.140 175.900 -0.311 0.000 1.148 241 Y CA 2.017 59.775 58.100 -0.570 0.000 1.125 241 Y CB -0.604 37.255 38.460 -1.002 0.000 0.975 241 Y HN 0.207 nan 8.280 nan 0.000 0.492 242 N N 0.618 119.327 118.700 0.015 0.000 2.133 242 N HA -0.248 4.479 4.740 -0.021 0.000 0.193 242 N C 1.945 177.390 175.510 -0.107 0.000 1.012 242 N CA 1.955 55.002 53.050 -0.005 0.000 0.871 242 N CB -0.648 37.849 38.487 0.017 0.000 1.011 242 N HN 0.456 nan 8.380 nan 0.000 0.435 243 L N 0.538 121.691 121.223 -0.116 0.000 2.023 243 L HA -0.105 4.222 4.340 -0.021 0.000 0.205 243 L C 2.275 179.070 176.870 -0.126 0.000 1.073 243 L CA 1.019 55.799 54.840 -0.100 0.000 0.745 243 L CB -0.455 41.555 42.059 -0.081 0.000 0.900 243 L HN 0.075 nan 8.230 nan 0.000 0.435 244 E N 0.351 120.443 120.200 -0.180 0.000 2.219 244 E HA -0.230 4.107 4.350 -0.021 0.000 0.198 244 E C 2.002 178.492 176.600 -0.183 0.000 0.998 244 E CA 1.471 57.763 56.400 -0.180 0.000 0.818 244 E CB -0.014 29.546 29.700 -0.234 0.000 0.741 244 E HN 0.437 nan 8.360 nan 0.000 0.477 245 A N 0.334 122.993 122.820 -0.269 0.000 1.898 245 A HA -0.113 4.194 4.320 -0.021 0.000 0.214 245 A C 1.944 179.510 177.584 -0.030 0.000 1.183 245 A CA 1.226 53.148 52.037 -0.193 0.000 0.622 245 A CB -0.354 18.463 19.000 -0.305 0.000 0.824 245 A HN 0.251 nan 8.150 nan 0.000 0.444 246 E N -0.123 120.046 120.200 -0.052 0.000 2.153 246 E HA -0.215 4.122 4.350 -0.021 0.000 0.194 246 E C 1.988 178.587 176.600 -0.002 0.000 0.988 246 E CA 1.227 57.616 56.400 -0.019 0.000 0.811 246 E CB -0.132 29.550 29.700 -0.030 0.000 0.746 246 E HN 0.623 nan 8.360 nan 0.000 0.466 247 K N 0.512 120.911 120.400 -0.002 0.000 2.025 247 K HA -0.171 4.137 4.320 -0.021 0.000 0.207 247 K C 2.052 178.694 176.600 0.070 0.000 1.049 247 K CA 0.902 57.197 56.287 0.013 0.000 0.933 247 K CB -0.191 32.311 32.500 0.004 0.000 0.714 247 K HN -0.004 nan 8.250 nan 0.000 0.438 248 F N 3.162 123.070 119.950 -0.070 0.000 2.025 248 F HA -0.294 4.217 4.527 -0.026 0.000 0.297 248 F C 1.761 177.545 175.800 -0.027 0.000 1.132 248 F CA 2.202 60.172 58.000 -0.050 0.000 1.191 248 F CB -0.673 38.284 39.000 -0.072 0.000 0.963 248 F HN 0.173 nan 8.300 nan 0.000 0.481 249 D N 0.449 120.834 120.400 -0.024 0.000 2.172 249 D HA -0.238 4.390 4.640 -0.021 0.000 0.196 249 D C 2.492 178.717 176.300 -0.126 0.000 0.999 249 D CA 1.709 55.632 54.000 -0.128 0.000 0.856 249 D CB -0.690 40.098 40.800 -0.020 0.000 0.934 249 D HN 0.356 nan 8.370 nan 0.000 0.453 250 L N 0.323 121.507 121.223 -0.066 0.000 2.044 250 L HA -0.155 4.172 4.340 -0.021 0.000 0.205 250 L C 2.637 179.488 176.870 -0.032 0.000 1.075 250 L CA 0.959 55.774 54.840 -0.042 0.000 0.747 250 L CB -0.371 41.665 42.059 -0.037 0.000 0.903 250 L HN -0.001 nan 8.230 nan 0.000 0.435 251 Q N -0.238 119.531 119.800 -0.051 0.000 2.077 251 Q HA -0.250 4.077 4.340 -0.021 0.000 0.206 251 Q C 2.131 178.101 176.000 -0.051 0.000 0.989 251 Q CA 1.491 57.289 55.803 -0.009 0.000 0.853 251 Q CB -0.169 28.573 28.738 0.008 0.000 0.907 251 Q HN 0.442 nan 8.270 nan 0.000 0.418 252 E N 0.954 121.002 120.200 -0.254 0.000 2.031 252 E HA -0.191 4.147 4.350 -0.021 0.000 0.193 252 E C 1.857 178.396 176.600 -0.101 0.000 0.994 252 E CA 1.105 57.352 56.400 -0.255 0.000 0.800 252 E CB -0.185 29.267 29.700 -0.413 0.000 0.752 252 E HN 0.123 nan 8.360 nan 0.000 0.447 253 K N 0.801 121.163 120.400 -0.064 0.000 2.034 253 K HA -0.207 4.100 4.320 -0.021 0.000 0.214 253 K C 1.972 178.623 176.600 0.084 0.000 1.051 253 K CA 1.385 57.674 56.287 0.002 0.000 0.931 253 K CB -0.856 31.651 32.500 0.012 0.000 0.715 253 K HN 0.069 nan 8.250 nan 0.000 0.446 254 F N 1.531 121.444 119.950 -0.060 0.000 2.154 254 F HA -0.187 4.330 4.527 -0.016 0.000 0.301 254 F C 2.040 177.825 175.800 -0.025 0.000 1.087 254 F CA 2.014 59.992 58.000 -0.036 0.000 1.274 254 F CB -0.393 38.586 39.000 -0.035 0.000 1.009 254 F HN 0.151 nan 8.300 nan 0.000 0.485 255 K N 0.011 120.373 120.400 -0.064 0.000 1.984 255 K HA -0.255 4.052 4.320 -0.021 0.000 0.209 255 K C 2.305 178.837 176.600 -0.113 0.000 1.046 255 K CA 1.604 57.794 56.287 -0.161 0.000 0.934 255 K CB -0.506 31.937 32.500 -0.096 0.000 0.717 255 K HN 0.414 nan 8.250 nan 0.000 0.438 256 Q N 0.404 120.163 119.800 -0.067 0.000 2.234 256 Q HA -0.234 4.093 4.340 -0.021 0.000 0.206 256 Q C 1.947 177.967 176.000 0.034 0.000 0.980 256 Q CA 1.537 57.323 55.803 -0.029 0.000 0.869 256 Q CB 0.096 28.805 28.738 -0.048 0.000 0.912 256 Q HN 0.439 nan 8.270 nan 0.000 0.436 257 Q N 0.176 119.970 119.800 -0.011 0.000 2.046 257 Q HA -0.157 4.171 4.340 -0.021 0.000 0.200 257 Q C 2.078 178.046 176.000 -0.054 0.000 0.975 257 Q CA 1.275 57.077 55.803 -0.002 0.000 0.836 257 Q CB -0.029 28.734 28.738 0.043 0.000 0.896 257 Q HN 0.326 nan 8.270 nan 0.000 0.428 258 K N 0.014 120.305 120.400 -0.182 0.000 2.089 258 K HA -0.241 4.066 4.320 -0.021 0.000 0.210 258 K C 1.989 178.546 176.600 -0.071 0.000 1.048 258 K CA 1.692 57.859 56.287 -0.199 0.000 0.926 258 K CB -0.258 32.072 32.500 -0.284 0.000 0.714 258 K HN 0.250 nan 8.250 nan 0.000 0.448 259 Y N 1.688 121.913 120.300 -0.126 0.000 2.220 259 Y HA -0.139 4.397 4.550 -0.023 0.000 0.291 259 Y C 1.971 177.834 175.900 -0.061 0.000 1.129 259 Y CA 1.387 59.436 58.100 -0.084 0.000 1.161 259 Y CB 0.163 38.579 38.460 -0.075 0.000 0.997 259 Y HN 0.088 nan 8.280 nan 0.000 0.522 260 E N 0.355 120.631 120.200 0.126 0.000 2.077 260 E HA -0.225 4.112 4.350 -0.021 0.000 0.193 260 E C 2.181 178.737 176.600 -0.073 0.000 0.989 260 E CA 1.770 58.199 56.400 0.048 0.000 0.800 260 E CB -0.235 29.511 29.700 0.076 0.000 0.746 260 E HN 0.565 nan 8.360 nan 0.000 0.452 261 I N 1.463 121.993 120.570 -0.068 0.000 2.142 261 I HA -0.290 3.868 4.170 -0.021 0.000 0.240 261 I C 2.466 178.513 176.117 -0.116 0.000 1.078 261 I CA 1.146 62.403 61.300 -0.073 0.000 1.343 261 I CB -0.411 37.556 38.000 -0.055 0.000 1.046 261 I HN 0.103 nan 8.210 nan 0.000 0.405 262 N N 1.179 119.781 118.700 -0.164 0.000 2.037 262 N HA -0.192 4.536 4.740 -0.021 0.000 0.196 262 N C 1.621 177.004 175.510 -0.212 0.000 1.034 262 N CA 1.783 54.720 53.050 -0.187 0.000 0.861 262 N CB -0.345 38.004 38.487 -0.230 0.000 1.039 262 N HN 0.100 nan 8.380 nan 0.000 0.427 263 V N 0.600 120.325 119.914 -0.314 0.000 3.026 263 V HA -0.132 3.976 4.120 -0.021 0.000 0.265 263 V C 2.120 178.130 176.094 -0.140 0.000 1.121 263 V CA 0.985 63.133 62.300 -0.254 0.000 1.142 263 V CB -0.540 31.099 31.823 -0.307 0.000 0.730 263 V HN 0.366 nan 8.190 nan 0.000 0.503 264 L N -0.940 120.213 121.223 -0.116 0.000 2.168 264 L HA 0.024 4.352 4.340 -0.021 0.000 0.203 264 L C 2.752 179.585 176.870 -0.062 0.000 1.078 264 L CA 0.969 55.767 54.840 -0.071 0.000 0.780 264 L CB -0.360 41.667 42.059 -0.053 0.000 0.939 264 L HN 0.171 nan 8.230 nan 0.000 0.451 265 R N -0.196 120.262 120.500 -0.069 0.000 2.115 265 R HA -0.105 4.223 4.340 -0.021 0.000 0.230 265 R C 1.878 178.145 176.300 -0.055 0.000 1.111 265 R CA 0.894 56.961 56.100 -0.055 0.000 0.976 265 R CB -0.426 29.841 30.300 -0.056 0.000 0.870 265 R HN 0.400 nan 8.270 nan 0.000 0.445 266 N N 1.270 119.927 118.700 -0.072 0.000 2.039 266 N HA -0.127 4.601 4.740 -0.021 0.000 0.193 266 N C 1.796 177.277 175.510 -0.049 0.000 1.044 266 N CA 1.313 54.325 53.050 -0.063 0.000 0.847 266 N CB -0.245 38.193 38.487 -0.081 0.000 1.030 266 N HN 0.174 nan 8.380 nan 0.000 0.422 267 R N 0.587 121.056 120.500 -0.051 0.000 2.113 267 R HA -0.096 4.232 4.340 -0.021 0.000 0.244 267 R C 2.375 178.657 176.300 -0.029 0.000 1.142 267 R CA 1.128 57.206 56.100 -0.037 0.000 0.953 267 R CB -0.484 29.795 30.300 -0.035 0.000 0.860 267 R HN 0.282 nan 8.270 nan 0.000 0.438 268 I N 1.076 121.628 120.570 -0.030 0.000 2.099 268 I HA -0.336 3.822 4.170 -0.021 0.000 0.239 268 I C 1.913 178.017 176.117 -0.021 0.000 1.066 268 I CA 1.599 62.884 61.300 -0.024 0.000 1.324 268 I CB -0.429 37.557 38.000 -0.024 0.000 1.037 268 I HN 0.317 nan 8.210 nan 0.000 0.401 269 N N 0.523 119.209 118.700 -0.024 0.000 2.184 269 N HA -0.233 4.494 4.740 -0.021 0.000 0.190 269 N C 1.189 176.688 175.510 -0.018 0.000 1.011 269 N CA 1.527 54.565 53.050 -0.021 0.000 0.867 269 N CB -0.126 38.347 38.487 -0.023 0.000 0.993 269 N HN 0.379 nan 8.380 nan 0.000 0.433 270 D N 0.280 120.668 120.400 -0.020 0.000 2.149 270 D HA 0.009 4.636 4.640 -0.021 0.000 0.201 270 D C 0.650 176.942 176.300 -0.014 0.000 0.972 270 D CA 0.786 54.775 54.000 -0.017 0.000 0.835 270 D CB -0.145 40.643 40.800 -0.019 0.000 0.966 270 D HN 0.306 nan 8.370 nan 0.000 0.476 271 N N 0.000 118.692 118.700 -0.014 0.000 1.763 271 N HA 0.000 4.728 4.740 -0.021 0.000 0.220 271 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 271 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 271 N HN 0.000 nan 8.380 nan 0.000 0.667