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 1b72_1_A DATA FIRST_RESID 177 DATA SEQUENCE ARTFDWMKVX XXXXXXXXXX XXXXXXXXXL RTNFTTRQLT ELEKEFHFNK DATA SEQUENCE YLSRARRVEI AATLELNETQ VKIWFQNRRM KQKKRERE 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 177 A HA 0.000 nan 4.320 nan 0.000 0.244 177 A C 0.000 177.574 177.584 -0.017 0.000 1.274 177 A CA 0.000 52.079 52.037 0.070 0.000 0.836 177 A CB 0.000 19.113 19.000 0.189 0.000 0.831 178 R N 0.284 120.718 120.500 -0.110 0.000 2.490 178 R HA 0.627 4.968 4.340 0.001 0.000 0.278 178 R C 0.480 176.447 176.300 -0.556 0.000 1.069 178 R CA 0.375 56.232 56.100 -0.404 0.000 1.080 178 R CB -0.572 29.343 30.300 -0.643 0.000 1.030 178 R HN 1.910 nan 8.270 nan 0.000 0.491 179 T N 0.735 115.028 114.554 -0.436 0.000 2.863 179 T HA 0.501 4.852 4.350 0.001 0.000 0.299 179 T C -0.066 174.383 174.700 -0.419 0.000 0.973 179 T CA -0.508 61.385 62.100 -0.346 0.000 0.994 179 T CB -0.905 67.821 68.868 -0.236 0.000 0.961 179 T HN 0.347 nan 8.240 nan 0.000 0.552 180 F N 1.709 121.515 119.950 -0.240 0.000 2.373 180 F HA 0.313 4.840 4.527 0.001 0.000 0.302 180 F C 1.660 177.314 175.800 -0.244 0.000 1.247 180 F CA -0.965 56.935 58.000 -0.166 0.000 1.169 180 F CB 0.100 39.103 39.000 0.006 0.000 1.309 180 F HN 0.393 nan 8.300 nan 0.000 0.537 181 D N 0.373 120.858 120.400 0.140 0.000 2.104 181 D HA -0.224 4.416 4.640 0.001 0.000 0.194 181 D C 2.117 178.454 176.300 0.063 0.000 0.994 181 D CA 1.994 56.042 54.000 0.081 0.000 0.830 181 D CB -0.398 40.487 40.800 0.142 0.000 0.959 181 D HN 0.657 nan 8.370 nan 0.000 0.452 182 W N 0.790 122.147 121.300 0.094 0.000 2.364 182 W HA -0.114 4.546 4.660 0.000 0.000 0.281 182 W C 1.359 177.913 176.519 0.058 0.000 1.219 182 W CA 0.511 57.890 57.345 0.057 0.000 1.220 182 W CB -1.036 28.445 29.460 0.034 0.000 1.127 182 W HN 0.042 nan 8.180 nan 0.000 0.556 183 M N 1.539 120.662 119.600 -0.794 0.000 2.630 183 M HA 0.004 4.485 4.480 0.001 0.000 0.254 183 M C 2.253 178.381 176.300 -0.286 0.000 1.092 183 M CA 1.993 56.845 55.300 -0.746 0.000 1.087 183 M CB -0.484 31.585 32.600 -0.886 0.000 1.453 183 M HN 0.085 nan 8.290 nan 0.000 0.509 184 K N 0.387 120.686 120.400 -0.167 0.000 2.387 184 K HA 0.403 4.723 4.320 0.001 0.000 0.203 184 K C 0.416 177.002 176.600 -0.022 0.000 1.030 184 K CA 0.055 56.292 56.287 -0.084 0.000 1.099 184 K CB -0.425 32.030 32.500 -0.076 0.000 0.863 184 K HN 0.131 nan 8.250 nan 0.000 0.529 207 R N 3.396 123.860 120.500 -0.060 0.000 2.371 207 R HA 0.643 4.983 4.340 0.001 0.000 0.312 207 R C -0.720 175.494 176.300 -0.144 0.000 0.980 207 R CA -0.352 55.695 56.100 -0.089 0.000 0.867 207 R CB 1.165 31.423 30.300 -0.070 0.000 1.163 207 R HN 0.776 nan 8.270 nan 0.000 0.492 208 T N 3.513 117.937 114.554 -0.217 0.000 2.923 208 T HA -0.021 4.329 4.350 0.001 0.000 0.304 208 T C 0.052 174.495 174.700 -0.428 0.000 1.044 208 T CA 0.379 62.276 62.100 -0.340 0.000 1.141 208 T CB 0.085 68.637 68.868 -0.526 0.000 1.023 208 T HN 0.472 nan 8.240 nan 0.000 0.533 209 N N 3.179 121.712 118.700 -0.279 0.000 2.699 209 N HA 0.221 4.961 4.740 0.001 0.000 0.232 209 N C -0.750 174.707 175.510 -0.088 0.000 1.027 209 N CA -0.296 52.651 53.050 -0.173 0.000 0.920 209 N CB 0.379 38.824 38.487 -0.071 0.000 1.148 209 N HN 0.364 nan 8.380 nan 0.000 0.509 210 F N 1.142 121.100 119.950 0.014 0.000 2.529 210 F HA 0.033 4.560 4.527 0.000 0.000 0.365 210 F C 2.000 177.791 175.800 -0.014 0.000 1.102 210 F CA -0.667 57.328 58.000 -0.009 0.000 1.271 210 F CB 0.086 39.076 39.000 -0.016 0.000 1.120 210 F HN 0.199 nan 8.300 nan 0.000 0.579 211 T N -1.391 113.275 114.554 0.187 0.000 2.788 211 T HA 0.130 4.480 4.350 0.001 0.000 0.287 211 T C 1.237 175.969 174.700 0.052 0.000 1.007 211 T CA -0.523 61.628 62.100 0.085 0.000 1.005 211 T CB 0.821 69.717 68.868 0.047 0.000 1.012 211 T HN 0.590 nan 8.240 nan 0.000 0.530 212 T N 0.144 114.717 114.554 0.031 0.000 2.833 212 T HA -0.097 4.253 4.350 0.001 0.000 0.269 212 T C 1.989 176.678 174.700 -0.018 0.000 1.054 212 T CA 1.349 63.457 62.100 0.014 0.000 1.135 212 T CB -0.301 68.576 68.868 0.015 0.000 0.869 212 T HN 0.699 nan 8.240 nan 0.000 0.466 213 R N 0.912 121.399 120.500 -0.021 0.000 2.092 213 R HA -0.076 4.264 4.340 0.001 0.000 0.231 213 R C 2.274 178.520 176.300 -0.091 0.000 1.119 213 R CA 1.363 57.437 56.100 -0.043 0.000 0.970 213 R CB -0.100 30.182 30.300 -0.029 0.000 0.864 213 R HN 0.468 nan 8.270 nan 0.000 0.440 214 Q N 0.313 120.048 119.800 -0.110 0.000 2.049 214 Q HA -0.066 4.274 4.340 0.001 0.000 0.198 214 Q C 2.307 178.073 176.000 -0.390 0.000 0.971 214 Q CA 1.365 57.028 55.803 -0.233 0.000 0.833 214 Q CB -0.018 28.591 28.738 -0.214 0.000 0.896 214 Q HN 0.352 nan 8.270 nan 0.000 0.434 215 L N 0.194 121.236 121.223 -0.303 0.000 2.083 215 L HA -0.183 4.158 4.340 0.001 0.000 0.209 215 L C 2.396 179.119 176.870 -0.246 0.000 1.083 215 L CA 1.181 55.825 54.840 -0.327 0.000 0.752 215 L CB -0.689 41.329 42.059 -0.068 0.000 0.899 215 L HN 0.261 nan 8.230 nan 0.000 0.433 216 T N -0.956 113.516 114.554 -0.137 0.000 2.746 216 T HA -0.150 4.200 4.350 0.001 0.000 0.267 216 T C 1.805 176.443 174.700 -0.103 0.000 1.039 216 T CA 1.158 63.214 62.100 -0.074 0.000 1.142 216 T CB -0.100 68.745 68.868 -0.039 0.000 0.866 216 T HN 0.275 nan 8.240 nan 0.000 0.444 217 E N 0.928 121.034 120.200 -0.157 0.000 2.152 217 E HA 0.045 4.396 4.350 0.001 0.000 0.192 217 E C 2.301 178.773 176.600 -0.213 0.000 0.983 217 E CA 0.515 56.828 56.400 -0.146 0.000 0.818 217 E CB -0.349 29.265 29.700 -0.142 0.000 0.758 217 E HN 0.466 nan 8.360 nan 0.000 0.467 218 L N 0.984 121.928 121.223 -0.465 0.000 2.027 218 L HA -0.164 4.177 4.340 0.001 0.000 0.206 218 L C 2.473 179.050 176.870 -0.488 0.000 1.074 218 L CA 1.013 55.377 54.840 -0.792 0.000 0.745 218 L CB -0.298 40.581 42.059 -1.967 0.000 0.898 218 L HN 0.002 nan 8.230 nan 0.000 0.433 219 E N 0.414 120.459 120.200 -0.258 0.000 2.038 219 E HA -0.283 4.068 4.350 0.001 0.000 0.195 219 E C 2.057 178.777 176.600 0.200 0.000 1.000 219 E CA 1.309 57.772 56.400 0.105 0.000 0.803 219 E CB -0.195 29.616 29.700 0.185 0.000 0.750 219 E HN 0.357 nan 8.360 nan 0.000 0.448 220 K N 0.701 121.198 120.400 0.161 0.000 2.059 220 K HA -0.220 4.100 4.320 0.001 0.000 0.212 220 K C 1.967 178.714 176.600 0.244 0.000 1.050 220 K CA 1.611 58.018 56.287 0.201 0.000 0.927 220 K CB 0.053 32.605 32.500 0.087 0.000 0.714 220 K HN -0.068 nan 8.250 nan 0.000 0.447 221 E N 0.110 120.444 120.200 0.222 0.000 2.077 221 E HA -0.190 4.160 4.350 0.001 0.000 0.193 221 E C 1.813 178.725 176.600 0.519 0.000 0.989 221 E CA 0.971 57.594 56.400 0.371 0.000 0.800 221 E CB -0.375 29.590 29.700 0.442 0.000 0.746 221 E HN 0.353 nan 8.360 nan 0.000 0.452 222 F N 1.896 121.986 119.950 0.233 0.000 2.095 222 F HA -0.226 4.301 4.527 0.001 0.000 0.298 222 F C 2.196 178.025 175.800 0.048 0.000 1.104 222 F CA 1.638 59.696 58.000 0.095 0.000 1.232 222 F CB -0.307 38.550 39.000 -0.239 0.000 0.987 222 F HN 0.146 nan 8.300 nan 0.000 0.475 223 H N -1.621 117.541 119.070 0.153 0.000 2.563 223 H HA -0.080 4.476 4.556 0.001 0.000 0.272 223 H C 1.732 177.106 175.328 0.077 0.000 1.005 223 H CA 1.114 57.178 56.048 0.026 0.000 1.171 223 H CB -0.560 29.267 29.762 0.109 0.000 1.351 223 H HN 0.428 nan 8.280 nan 0.000 0.602 224 F N 1.022 121.029 119.950 0.096 0.000 2.437 224 F HA 0.176 4.703 4.527 0.000 0.000 0.288 224 F C 0.706 176.531 175.800 0.041 0.000 1.085 224 F CA 0.903 58.947 58.000 0.073 0.000 1.430 224 F CB 0.482 39.535 39.000 0.088 0.000 1.120 224 F HN 0.058 nan 8.300 nan 0.000 0.556 225 N N 0.396 119.070 118.700 -0.043 0.000 2.600 225 N HA 0.256 4.996 4.740 0.001 0.000 0.272 225 N C 0.242 175.769 175.510 0.027 0.000 1.095 225 N CA -0.470 52.509 53.050 -0.118 0.000 0.993 225 N CB 0.681 39.101 38.487 -0.113 0.000 1.603 225 N HN -0.086 nan 8.380 nan 0.000 0.526 226 K N -0.054 120.308 120.400 -0.063 0.000 2.211 226 K HA 0.037 4.357 4.320 0.001 0.000 0.203 226 K C -0.462 176.145 176.600 0.011 0.000 1.050 226 K CA 1.282 57.490 56.287 -0.132 0.000 0.945 226 K CB -0.212 32.203 32.500 -0.142 0.000 0.732 226 K HN 0.737 nan 8.250 nan 0.000 0.451 227 Y N -0.033 120.329 120.300 0.103 0.000 2.468 227 Y HA 0.416 4.966 4.550 0.001 0.000 0.342 227 Y C 0.274 176.145 175.900 -0.048 0.000 1.021 227 Y CA -1.006 57.134 58.100 0.066 0.000 1.079 227 Y CB 1.408 39.886 38.460 0.031 0.000 1.226 227 Y HN -0.260 nan 8.280 nan 0.000 0.460 228 L N 2.507 123.700 121.223 -0.051 0.000 2.325 228 L HA 0.583 4.924 4.340 0.001 0.000 0.278 228 L C 0.160 177.003 176.870 -0.046 0.000 1.023 228 L CA -0.926 53.823 54.840 -0.152 0.000 0.811 228 L CB 1.873 43.658 42.059 -0.457 0.000 1.249 228 L HN 0.749 nan 8.230 nan 0.000 0.431 229 S N 1.019 116.706 115.700 -0.022 0.000 2.632 229 S HA 0.398 4.868 4.470 0.001 0.000 0.267 229 S C 1.202 175.791 174.600 -0.017 0.000 1.276 229 S CA -0.029 58.170 58.200 -0.003 0.000 0.998 229 S CB 1.588 64.795 63.200 0.013 0.000 0.953 229 S HN 0.715 nan 8.310 nan 0.000 0.547 230 R N 0.683 121.180 120.500 -0.005 0.000 2.127 230 R HA 0.074 4.415 4.340 0.001 0.000 0.238 230 R C 2.583 178.878 176.300 -0.008 0.000 1.134 230 R CA 2.181 58.277 56.100 -0.006 0.000 0.975 230 R CB -2.028 28.274 30.300 0.002 0.000 0.865 230 R HN 1.044 nan 8.270 nan 0.000 0.447 231 A N 0.802 123.620 122.820 -0.003 0.000 1.845 231 A HA -0.148 4.172 4.320 0.001 0.000 0.215 231 A C 2.364 179.944 177.584 -0.008 0.000 1.195 231 A CA 1.746 53.782 52.037 -0.002 0.000 0.616 231 A CB -0.554 18.450 19.000 0.006 0.000 0.832 231 A HN 0.557 nan 8.150 nan 0.000 0.443 232 R N -0.493 120.002 120.500 -0.008 0.000 2.193 232 R HA -0.111 4.230 4.340 0.001 0.000 0.229 232 R C 2.378 178.652 176.300 -0.044 0.000 1.110 232 R CA 1.273 57.364 56.100 -0.017 0.000 0.988 232 R CB -0.251 30.053 30.300 0.008 0.000 0.871 232 R HN 0.595 nan 8.270 nan 0.000 0.458 233 R N 0.190 120.656 120.500 -0.057 0.000 2.070 233 R HA -0.102 4.238 4.340 0.001 0.000 0.233 233 R C 1.928 178.211 176.300 -0.028 0.000 1.137 233 R CA 1.870 57.931 56.100 -0.065 0.000 0.945 233 R CB -0.352 29.915 30.300 -0.055 0.000 0.845 233 R HN 0.137 nan 8.270 nan 0.000 0.430 234 V N 1.661 121.565 119.914 -0.016 0.000 2.392 234 V HA -0.245 3.876 4.120 0.001 0.000 0.249 234 V C 2.426 178.513 176.094 -0.011 0.000 1.059 234 V CA 2.263 64.559 62.300 -0.007 0.000 1.051 234 V CB -0.636 31.185 31.823 -0.004 0.000 0.658 234 V HN 0.511 nan 8.190 nan 0.000 0.455 235 E N 0.229 120.419 120.200 -0.016 0.000 2.031 235 E HA -0.209 4.142 4.350 0.001 0.000 0.193 235 E C 2.217 178.803 176.600 -0.025 0.000 0.994 235 E CA 1.761 58.149 56.400 -0.020 0.000 0.800 235 E CB -0.160 29.525 29.700 -0.024 0.000 0.752 235 E HN 0.613 nan 8.360 nan 0.000 0.447 236 I N 1.117 121.670 120.570 -0.027 0.000 2.226 236 I HA -0.258 3.912 4.170 0.001 0.000 0.245 236 I C 2.682 178.780 176.117 -0.030 0.000 1.100 236 I CA 0.959 62.241 61.300 -0.030 0.000 1.374 236 I CB -0.489 37.502 38.000 -0.015 0.000 1.057 236 I HN 0.185 nan 8.210 nan 0.000 0.413 237 A N 1.115 123.925 122.820 -0.016 0.000 1.865 237 A HA -0.224 4.096 4.320 0.001 0.000 0.217 237 A C 2.601 180.181 177.584 -0.007 0.000 1.191 237 A CA 2.202 54.236 52.037 -0.005 0.000 0.623 237 A CB -0.988 18.020 19.000 0.012 0.000 0.826 237 A HN 0.439 nan 8.150 nan 0.000 0.444 238 A N -1.082 121.733 122.820 -0.008 0.000 1.883 238 A HA -0.135 4.185 4.320 0.001 0.000 0.217 238 A C 2.331 179.907 177.584 -0.014 0.000 1.186 238 A CA 2.507 54.540 52.037 -0.007 0.000 0.624 238 A CB -1.456 17.539 19.000 -0.008 0.000 0.822 238 A HN 0.460 nan 8.150 nan 0.000 0.444 239 T N 0.434 114.974 114.554 -0.023 0.000 2.720 239 T HA -0.078 4.272 4.350 0.001 0.000 0.268 239 T C 1.586 176.265 174.700 -0.034 0.000 1.037 239 T CA 1.534 63.616 62.100 -0.030 0.000 1.144 239 T CB -0.336 68.508 68.868 -0.039 0.000 0.864 239 T HN 0.368 nan 8.240 nan 0.000 0.444 240 L N 0.563 121.760 121.223 -0.043 0.000 2.591 240 L HA 0.142 4.482 4.340 0.001 0.000 0.228 240 L C 0.305 177.163 176.870 -0.019 0.000 1.133 240 L CA 0.203 55.012 54.840 -0.053 0.000 0.880 240 L CB -0.231 41.765 42.059 -0.105 0.000 1.033 240 L HN 0.185 nan 8.230 nan 0.000 0.450 241 E N 0.564 120.761 120.200 -0.003 0.000 2.442 241 E HA -0.161 4.189 4.350 0.001 0.000 0.256 241 E C -0.567 176.056 176.600 0.039 0.000 1.095 241 E CA 0.577 56.987 56.400 0.016 0.000 0.747 241 E CB -1.863 27.847 29.700 0.018 0.000 1.310 241 E HN 0.423 nan 8.360 nan 0.000 0.396 242 L N -0.318 120.929 121.223 0.039 0.000 2.277 242 L HA 0.491 4.831 4.340 0.001 0.000 0.254 242 L C 0.711 177.618 176.870 0.062 0.000 1.044 242 L CA -1.189 53.696 54.840 0.075 0.000 0.842 242 L CB 1.154 43.271 42.059 0.096 0.000 1.422 242 L HN -0.123 nan 8.230 nan 0.000 0.422 243 N N 0.117 118.867 118.700 0.082 0.000 2.476 243 N HA 0.175 4.915 4.740 0.001 0.000 0.275 243 N C 0.294 175.847 175.510 0.072 0.000 1.190 243 N CA -0.453 52.637 53.050 0.067 0.000 0.977 243 N CB 1.350 39.878 38.487 0.069 0.000 1.200 243 N HN 0.604 nan 8.380 nan 0.000 0.515 244 E N 0.264 120.498 120.200 0.056 0.000 2.106 244 E HA -0.109 4.241 4.350 0.001 0.000 0.192 244 E C 1.116 177.764 176.600 0.080 0.000 0.984 244 E CA 1.277 57.709 56.400 0.054 0.000 0.806 244 E CB -0.042 29.679 29.700 0.036 0.000 0.750 244 E HN 0.545 nan 8.360 nan 0.000 0.458 245 T N 1.409 116.012 114.554 0.082 0.000 2.746 245 T HA -0.188 4.162 4.350 0.001 0.000 0.267 245 T C 1.850 176.634 174.700 0.141 0.000 1.039 245 T CA 1.189 63.347 62.100 0.096 0.000 1.142 245 T CB -0.161 68.753 68.868 0.077 0.000 0.866 245 T HN 0.200 nan 8.240 nan 0.000 0.444 246 Q N 0.205 120.104 119.800 0.164 0.000 2.124 246 Q HA -0.054 4.286 4.340 0.001 0.000 0.202 246 Q C 2.577 178.759 176.000 0.303 0.000 0.977 246 Q CA 1.060 57.017 55.803 0.257 0.000 0.850 246 Q CB -0.335 28.579 28.738 0.295 0.000 0.901 246 Q HN 0.359 nan 8.270 nan 0.000 0.429 247 V N 1.501 121.547 119.914 0.220 0.000 2.358 247 V HA -0.265 3.855 4.120 0.001 0.000 0.246 247 V C 2.320 178.641 176.094 0.378 0.000 1.047 247 V CA 1.906 64.359 62.300 0.254 0.000 1.035 247 V CB -0.576 31.329 31.823 0.137 0.000 0.658 247 V HN 0.346 nan 8.190 nan 0.000 0.452 248 K N 0.314 120.854 120.400 0.233 0.000 2.032 248 K HA -0.179 4.141 4.320 0.001 0.000 0.209 248 K C 2.109 178.853 176.600 0.240 0.000 1.048 248 K CA 1.980 58.386 56.287 0.198 0.000 0.927 248 K CB -0.264 32.306 32.500 0.118 0.000 0.712 248 K HN 0.429 nan 8.250 nan 0.000 0.441 249 I N -0.369 120.335 120.570 0.223 0.000 2.315 249 I HA -0.223 3.948 4.170 0.001 0.000 0.248 249 I C 2.234 178.467 176.117 0.192 0.000 1.117 249 I CA 1.008 62.415 61.300 0.178 0.000 1.404 249 I CB -0.311 37.786 38.000 0.162 0.000 1.071 249 I HN 0.406 nan 8.210 nan 0.000 0.419 250 W N 1.328 122.697 121.300 0.115 0.000 2.358 250 W HA -0.225 4.435 4.660 0.000 0.000 0.303 250 W C 2.123 178.571 176.519 -0.117 0.000 1.208 250 W CA 1.403 58.752 57.345 0.008 0.000 1.274 250 W CB -0.293 29.125 29.460 -0.070 0.000 1.138 250 W HN -0.038 nan 8.180 nan 0.000 0.515 251 F N 0.572 120.637 119.950 0.193 0.000 2.186 251 F HA -0.221 4.306 4.527 0.001 0.000 0.299 251 F C 2.630 178.317 175.800 -0.189 0.000 1.090 251 F CA 2.065 60.077 58.000 0.019 0.000 1.307 251 F CB -1.185 37.901 39.000 0.143 0.000 1.019 251 F HN -0.076 nan 8.300 nan 0.000 0.489 252 Q N 0.845 120.675 119.800 0.051 0.000 1.993 252 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 252 Q C 1.983 177.881 176.000 -0.170 0.000 0.984 252 Q CA 1.992 57.775 55.803 -0.032 0.000 0.837 252 Q CB -0.595 28.154 28.738 0.018 0.000 0.902 252 Q HN 0.208 nan 8.270 nan 0.000 0.423 253 N N -0.024 118.534 118.700 -0.236 0.000 2.149 253 N HA -0.186 4.555 4.740 0.001 0.000 0.188 253 N C 1.717 176.920 175.510 -0.511 0.000 1.019 253 N CA 1.368 54.224 53.050 -0.323 0.000 0.857 253 N CB -0.319 37.973 38.487 -0.324 0.000 0.997 253 N HN 0.137 nan 8.380 nan 0.000 0.426 254 R N 1.661 121.657 120.500 -0.840 0.000 2.081 254 R HA 0.077 4.417 4.340 0.001 0.000 0.235 254 R C 2.122 177.969 176.300 -0.755 0.000 1.131 254 R CA 1.251 56.667 56.100 -1.140 0.000 0.960 254 R CB -0.222 28.890 30.300 -1.981 0.000 0.856 254 R HN 0.179 nan 8.270 nan 0.000 0.436 255 R N -0.658 119.568 120.500 -0.456 0.000 2.081 255 R HA -0.086 4.254 4.340 0.001 0.000 0.235 255 R C 2.143 178.377 176.300 -0.111 0.000 1.131 255 R CA 1.707 57.730 56.100 -0.128 0.000 0.960 255 R CB -0.289 29.965 30.300 -0.077 0.000 0.856 255 R HN 0.241 nan 8.270 nan 0.000 0.436 256 M N 1.252 120.760 119.600 -0.153 0.000 2.159 256 M HA -0.159 4.322 4.480 0.001 0.000 0.263 256 M C 2.082 178.313 176.300 -0.115 0.000 1.063 256 M CA 1.652 56.888 55.300 -0.107 0.000 1.110 256 M CB -0.707 31.831 32.600 -0.104 0.000 1.374 256 M HN 0.147 nan 8.290 nan 0.000 0.411 257 K N -0.869 119.420 120.400 -0.184 0.000 2.288 257 K HA -0.098 4.223 4.320 0.001 0.000 0.201 257 K C 1.852 178.390 176.600 -0.103 0.000 1.048 257 K CA 0.749 56.943 56.287 -0.155 0.000 0.956 257 K CB -0.149 32.221 32.500 -0.216 0.000 0.746 257 K HN 0.177 nan 8.250 nan 0.000 0.461 258 Q N 1.768 121.515 119.800 -0.090 0.000 2.046 258 Q HA -0.101 4.239 4.340 0.001 0.000 0.200 258 Q C 2.001 178.011 176.000 0.018 0.000 0.975 258 Q CA 1.513 57.322 55.803 0.010 0.000 0.836 258 Q CB -0.095 28.720 28.738 0.128 0.000 0.896 258 Q HN 0.453 nan 8.270 nan 0.000 0.428 259 K N 0.825 121.229 120.400 0.007 0.000 2.063 259 K HA -0.169 4.152 4.320 0.001 0.000 0.208 259 K C 1.948 178.546 176.600 -0.002 0.000 1.048 259 K CA 1.922 58.215 56.287 0.010 0.000 0.928 259 K CB -0.008 32.495 32.500 0.006 0.000 0.713 259 K HN 0.045 nan 8.250 nan 0.000 0.442 260 K N 0.344 120.732 120.400 -0.020 0.000 2.555 260 K HA -0.021 4.299 4.320 0.001 0.000 0.193 260 K C 2.017 178.607 176.600 -0.016 0.000 1.032 260 K CA 1.358 57.632 56.287 -0.023 0.000 1.004 260 K CB -0.699 31.778 32.500 -0.038 0.000 0.804 260 K HN 0.504 nan 8.250 nan 0.000 0.496 261 R N -0.507 119.989 120.500 -0.007 0.000 2.164 261 R HA 0.325 4.665 4.340 0.001 0.000 0.198 261 R C 2.371 178.678 176.300 0.012 0.000 1.028 261 R CA 1.241 57.342 56.100 0.003 0.000 1.083 261 R CB -0.943 29.363 30.300 0.010 0.000 1.026 261 R HN 0.664 nan 8.270 nan 0.000 0.514 262 E N 0.463 120.674 120.200 0.018 0.000 2.418 262 E HA 0.062 4.413 4.350 0.001 0.000 0.197 262 E C 2.035 178.643 176.600 0.012 0.000 1.026 262 E CA 1.219 57.631 56.400 0.020 0.000 0.862 262 E CB -0.659 29.057 29.700 0.028 0.000 0.799 262 E HN 0.787 nan 8.360 nan 0.000 0.518 263 R N -0.623 119.882 120.500 0.007 0.000 2.397 263 R HA 0.612 4.952 4.340 0.001 0.000 0.241 263 R C 1.106 177.405 176.300 -0.001 0.000 0.914 263 R CA 1.413 57.515 56.100 0.003 0.000 1.071 263 R CB -0.555 29.745 30.300 0.000 0.000 1.116 263 R HN 0.870 nan 8.270 nan 0.000 0.524 264 E N 0.000 120.200 120.200 -0.000 0.000 2.725 264 E HA 0.000 4.350 4.350 0.001 0.000 0.291 264 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 264 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440