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_Q 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 0.000 174.725 174.700 0.042 0.000 0.000 205 T CA 0.000 62.118 62.100 0.030 0.000 0.000 205 T CB 0.000 68.881 68.868 0.022 0.000 0.000 206 N N 0.996 119.727 118.700 0.051 0.000 2.538 206 N HA 0.309 5.049 4.740 0.000 0.000 0.291 206 N C -0.052 175.515 175.510 0.094 0.000 1.323 206 N CA -0.288 52.802 53.050 0.066 0.000 0.934 206 N CB 0.400 38.919 38.487 0.052 0.000 1.255 206 N HN 0.337 nan 8.380 nan 0.000 0.509 207 S N -0.339 115.430 115.700 0.116 0.000 2.641 207 S HA 0.106 4.576 4.470 0.000 0.000 0.261 207 S C 0.023 174.747 174.600 0.206 0.000 1.257 207 S CA -0.451 57.838 58.200 0.147 0.000 0.983 207 S CB 0.867 64.172 63.200 0.174 0.000 0.990 207 S HN 0.264 nan 8.310 nan 0.000 0.572 208 D N 0.650 121.179 120.400 0.216 0.000 2.368 208 D HA 0.372 5.012 4.640 0.000 0.000 0.240 208 D C -0.467 176.005 176.300 0.287 0.000 1.169 208 D CA 0.486 54.605 54.000 0.197 0.000 0.906 208 D CB 0.506 41.393 40.800 0.145 0.000 1.187 208 D HN 0.395 nan 8.370 nan 0.000 0.435 209 F N -1.537 118.445 119.950 0.054 0.000 2.620 209 F HA 0.671 5.198 4.527 0.000 0.000 0.320 209 F C -1.214 174.549 175.800 -0.062 0.000 1.069 209 F CA -1.039 56.934 58.000 -0.045 0.000 0.953 209 F CB 0.943 39.919 39.000 -0.040 0.000 1.322 209 F HN 0.002 nan 8.300 nan 0.000 0.479 210 V N 2.085 122.009 119.914 0.016 0.000 2.680 210 V HA 0.583 4.703 4.120 0.000 0.000 0.309 210 V C -0.759 175.401 176.094 0.110 0.000 1.052 210 V CA -0.930 61.339 62.300 -0.051 0.000 0.908 210 V CB 1.886 33.645 31.823 -0.108 0.000 1.001 210 V HN 0.778 nan 8.190 nan 0.000 0.431 211 V N 5.556 125.524 119.914 0.090 0.000 2.394 211 V HA 0.545 4.665 4.120 0.000 0.000 0.282 211 V C -0.499 175.633 176.094 0.064 0.000 1.031 211 V CA -0.332 62.042 62.300 0.124 0.000 0.881 211 V CB 1.461 33.381 31.823 0.163 0.000 0.982 211 V HN 0.680 nan 8.190 nan 0.000 0.451 212 I N 4.832 125.436 120.570 0.057 0.000 2.447 212 I HA 0.462 4.632 4.170 0.000 0.000 0.287 212 I C -0.182 175.972 176.117 0.062 0.000 1.023 212 I CA -0.287 61.041 61.300 0.046 0.000 1.083 212 I CB 1.692 39.699 38.000 0.012 0.000 1.245 212 I HN 0.456 nan 8.210 nan 0.000 0.434 213 K N 5.326 125.784 120.400 0.097 0.000 2.293 213 K HA 0.771 5.091 4.320 0.000 0.000 0.267 213 K C -0.392 176.249 176.600 0.068 0.000 1.010 213 K CA -0.607 55.730 56.287 0.082 0.000 0.875 213 K CB 1.306 33.866 32.500 0.100 0.000 1.106 213 K HN 0.760 nan 8.250 nan 0.000 0.450 214 A N 4.989 127.830 122.820 0.035 0.000 2.488 214 A HA 0.166 4.486 4.320 0.000 0.000 0.249 214 A C 0.519 178.118 177.584 0.024 0.000 1.083 214 A CA -0.047 52.004 52.037 0.024 0.000 0.768 214 A CB -0.006 18.999 19.000 0.008 0.000 1.017 214 A HN 0.931 nan 8.150 nan 0.000 0.496 215 L N 1.450 122.690 121.223 0.028 0.000 2.693 215 L HA 0.245 4.585 4.340 0.000 0.000 0.235 215 L C 0.686 177.563 176.870 0.011 0.000 1.127 215 L CA 0.212 55.065 54.840 0.021 0.000 0.914 215 L CB -0.312 41.770 42.059 0.039 0.000 1.193 215 L HN 0.968 nan 8.230 nan 0.000 0.502 216 E N -2.284 117.920 120.200 0.008 0.000 2.437 216 E HA 0.273 4.623 4.350 0.000 0.000 0.280 216 E C -1.551 175.048 176.600 -0.002 0.000 1.044 216 E CA -0.982 55.419 56.400 0.002 0.000 0.826 216 E CB 1.064 30.766 29.700 0.003 0.000 1.358 216 E HN -0.237 nan 8.360 nan 0.000 0.459 217 D N -0.109 120.289 120.400 -0.004 0.000 2.382 217 D HA 0.350 4.990 4.640 0.000 0.000 0.240 217 D C 0.987 177.280 176.300 -0.010 0.000 1.146 217 D CA 1.760 55.756 54.000 -0.007 0.000 0.897 217 D CB 1.088 41.884 40.800 -0.007 0.000 1.197 217 D HN 0.857 nan 8.370 nan 0.000 0.432 218 G N 0.344 109.135 108.800 -0.015 0.000 2.143 218 G HA2 -0.246 3.714 3.960 0.000 0.000 0.249 218 G HA3 -0.246 3.714 3.960 0.000 0.000 0.249 218 G C 0.339 175.222 174.900 -0.029 0.000 0.981 218 G CA 0.076 45.163 45.100 -0.022 0.000 0.665 218 G HN 0.489 nan 8.290 nan 0.000 0.528 219 V N 1.457 121.356 119.914 -0.026 0.000 2.673 219 V HA 0.191 4.311 4.120 0.000 0.000 0.303 219 V C 0.506 176.567 176.094 -0.054 0.000 1.046 219 V CA 0.042 62.322 62.300 -0.033 0.000 1.126 219 V CB 0.935 32.745 31.823 -0.021 0.000 0.934 219 V HN 0.440 nan 8.190 nan 0.000 0.487 220 N N 3.330 121.985 118.700 -0.075 0.000 2.392 220 N HA 0.422 5.162 4.740 0.000 0.000 0.283 220 N C -1.011 174.421 175.510 -0.130 0.000 1.003 220 N CA -0.413 52.568 53.050 -0.115 0.000 0.892 220 N CB 2.250 40.651 38.487 -0.144 0.000 1.193 220 N HN 0.365 nan 8.380 nan 0.000 0.487 221 V N 3.873 123.707 119.914 -0.133 0.000 2.328 221 V HA 0.449 4.569 4.120 0.000 0.000 0.278 221 V C 0.284 176.261 176.094 -0.195 0.000 1.021 221 V CA -0.582 61.638 62.300 -0.133 0.000 0.838 221 V CB 0.594 32.370 31.823 -0.078 0.000 0.999 221 V HN 0.490 nan 8.190 nan 0.000 0.447 222 I N 3.965 124.378 120.570 -0.261 0.000 2.378 222 I HA 0.613 4.783 4.170 0.000 0.000 0.291 222 I C 0.853 176.795 176.117 -0.292 0.000 0.992 222 I CA -0.335 60.730 61.300 -0.390 0.000 1.154 222 I CB 1.796 39.364 38.000 -0.720 0.000 1.315 222 I HN 0.658 nan 8.210 nan 0.000 0.448 223 G N 6.465 115.082 108.800 -0.305 0.000 2.332 223 G HA2 0.619 4.579 3.960 0.000 0.000 0.310 223 G HA3 0.619 4.579 3.960 0.000 0.000 0.310 223 G C -0.850 173.970 174.900 -0.133 0.000 1.123 223 G CA -0.380 44.580 45.100 -0.233 0.000 0.873 223 G HN 0.282 nan 8.290 nan 0.000 0.460 224 L N 1.781 123.094 121.223 0.149 0.000 2.325 224 L HA 0.404 4.744 4.340 0.000 0.000 0.279 224 L C 1.252 178.342 176.870 0.367 0.000 1.054 224 L CA -0.518 54.502 54.840 0.300 0.000 0.804 224 L CB 1.674 43.904 42.059 0.286 0.000 1.200 224 L HN 0.670 nan 8.230 nan 0.000 0.436 225 T N 0.089 114.866 114.554 0.372 0.000 2.916 225 T HA 0.223 4.574 4.350 0.000 0.000 0.303 225 T C 0.330 175.139 174.700 0.181 0.000 1.025 225 T CA -0.632 61.646 62.100 0.297 0.000 1.142 225 T CB 0.436 69.430 68.868 0.211 0.000 0.947 225 T HN 0.566 nan 8.240 nan 0.000 0.544 226 R N 1.476 122.057 120.500 0.135 0.000 2.543 226 R HA 0.520 4.860 4.340 0.000 0.000 0.277 226 R C 0.727 177.052 176.300 0.043 0.000 1.074 226 R CA 0.909 57.054 56.100 0.074 0.000 1.076 226 R CB -0.270 30.049 30.300 0.033 0.000 0.993 226 R HN 1.203 nan 8.270 nan 0.000 0.459 227 G N 1.025 109.843 108.800 0.030 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 0.041 174.953 174.900 0.020 0.000 1.275 227 G CA -0.210 44.901 45.100 0.018 0.000 1.003 227 G HN 0.696 nan 8.290 nan 0.000 0.500 228 A N -0.683 122.146 122.820 0.014 0.000 2.015 228 A HA 0.319 4.639 4.320 0.000 0.000 0.219 228 A C 1.091 178.684 177.584 0.016 0.000 1.163 228 A CA 2.417 54.462 52.037 0.012 0.000 0.646 228 A CB -0.488 18.517 19.000 0.008 0.000 0.806 228 A HN 1.065 nan 8.150 nan 0.000 0.448 229 D N -0.645 119.768 120.400 0.022 0.000 2.225 229 D HA 0.443 5.083 4.640 0.000 0.000 0.248 229 D C -0.794 175.531 176.300 0.041 0.000 1.096 229 D CA 0.085 54.100 54.000 0.026 0.000 0.863 229 D CB 0.868 41.684 40.800 0.027 0.000 1.156 229 D HN 0.027 nan 8.370 nan 0.000 0.450 230 T N 4.687 119.259 114.554 0.030 0.000 2.815 230 T HA 0.527 4.877 4.350 0.000 0.000 0.289 230 T C -0.517 174.186 174.700 0.004 0.000 1.000 230 T CA -0.862 61.263 62.100 0.043 0.000 0.958 230 T CB 0.726 69.615 68.868 0.035 0.000 0.944 230 T HN 0.522 nan 8.240 nan 0.000 0.442 231 R N 1.371 121.897 120.500 0.042 0.000 2.716 231 R HA 0.541 4.881 4.340 0.000 0.000 0.271 231 R C -1.683 174.704 176.300 0.145 0.000 1.028 231 R CA -0.946 55.135 56.100 -0.033 0.000 0.883 231 R CB 0.698 30.992 30.300 -0.010 0.000 1.250 231 R HN 0.223 nan 8.270 nan 0.000 0.465 232 F N 2.567 122.542 119.950 0.042 0.000 2.504 232 F HA 0.191 4.718 4.527 0.000 0.000 0.369 232 F C 1.476 177.301 175.800 0.041 0.000 1.082 232 F CA -0.339 57.660 58.000 -0.001 0.000 1.216 232 F CB 0.548 39.528 39.000 -0.034 0.000 1.108 232 F HN 0.785 nan 8.300 nan 0.000 0.554 233 H N -0.754 118.468 119.070 0.254 0.000 2.750 233 H HA 0.251 4.807 4.556 0.000 0.000 0.263 233 H C -0.314 175.134 175.328 0.200 0.000 0.964 233 H CA 0.207 56.364 56.048 0.182 0.000 1.205 233 H CB 0.194 30.046 29.762 0.149 0.000 1.454 233 H HN 0.564 nan 8.280 nan 0.000 0.503 234 H N -0.315 118.587 119.070 -0.280 0.000 3.086 234 H HA 0.480 5.036 4.556 0.000 0.000 0.353 234 H C -1.654 173.555 175.328 -0.198 0.000 1.134 234 H CA -0.782 55.178 56.048 -0.147 0.000 1.248 234 H CB 2.039 31.754 29.762 -0.078 0.000 1.878 234 H HN 0.153 nan 8.280 nan 0.000 0.527 235 S N 3.489 118.740 115.700 -0.748 0.000 2.566 235 S HA 0.297 4.767 4.470 0.000 0.000 0.324 235 S C -0.925 173.253 174.600 -0.704 0.000 1.081 235 S CA -0.690 57.158 58.200 -0.586 0.000 1.105 235 S CB 0.561 63.557 63.200 -0.341 0.000 0.981 235 S HN 0.634 nan 8.310 nan 0.000 0.464 236 E N 3.703 123.635 120.200 -0.446 0.000 2.167 236 E HA 0.261 4.611 4.350 0.000 0.000 0.284 236 E C -0.441 176.091 176.600 -0.113 0.000 1.016 236 E CA -0.390 55.906 56.400 -0.173 0.000 0.817 236 E CB 0.678 30.424 29.700 0.077 0.000 1.080 236 E HN 0.452 nan 8.360 nan 0.000 0.397 237 K N 5.380 125.731 120.400 -0.082 0.000 2.201 237 K HA 0.297 4.617 4.320 0.000 0.000 0.278 237 K C -0.975 175.607 176.600 -0.030 0.000 1.027 237 K CA -0.487 55.764 56.287 -0.060 0.000 0.909 237 K CB 0.500 32.968 32.500 -0.054 0.000 1.062 237 K HN 0.633 nan 8.250 nan 0.000 0.465 238 L N 4.197 125.403 121.223 -0.028 0.000 2.356 238 L HA 0.296 4.636 4.340 0.000 0.000 0.277 238 L C -0.209 176.654 176.870 -0.012 0.000 0.996 238 L CA -0.845 53.986 54.840 -0.015 0.000 0.822 238 L CB 1.826 43.879 42.059 -0.011 0.000 1.256 238 L HN 0.620 nan 8.230 nan 0.000 0.413 239 D N 2.425 122.820 120.400 -0.008 0.000 2.388 239 D HA 0.142 4.782 4.640 0.000 0.000 0.254 239 D C -0.048 176.250 176.300 -0.004 0.000 1.111 239 D CA -0.514 53.482 54.000 -0.007 0.000 0.993 239 D CB 1.320 42.116 40.800 -0.007 0.000 1.118 239 D HN 0.265 nan 8.370 nan 0.000 0.502 240 K N -0.052 120.346 120.400 -0.004 0.000 2.504 240 K HA 0.093 4.413 4.320 0.000 0.000 0.278 240 K C 0.916 177.513 176.600 -0.004 0.000 1.025 240 K CA 0.992 57.278 56.287 -0.003 0.000 1.093 240 K CB -0.091 32.407 32.500 -0.004 0.000 0.873 240 K HN 0.650 nan 8.250 nan 0.000 0.483 241 G N 2.952 111.751 108.800 -0.003 0.000 2.225 241 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 241 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 241 G C -0.183 174.715 174.900 -0.002 0.000 0.988 241 G CA 0.233 45.329 45.100 -0.006 0.000 0.625 241 G HN 0.686 nan 8.290 nan 0.000 0.527 242 E N -0.087 120.114 120.200 0.001 0.000 2.383 242 E HA 0.478 4.828 4.350 0.000 0.000 0.264 242 E C -0.154 176.452 176.600 0.010 0.000 1.050 242 E CA -0.197 56.205 56.400 0.003 0.000 0.896 242 E CB 1.832 31.533 29.700 0.001 0.000 0.982 242 E HN 0.144 nan 8.360 nan 0.000 0.424 243 V N 3.741 123.662 119.914 0.011 0.000 2.540 243 V HA 0.301 4.421 4.120 0.000 0.000 0.302 243 V C -0.779 175.324 176.094 0.015 0.000 1.035 243 V CA -0.822 61.490 62.300 0.021 0.000 0.873 243 V CB 1.547 33.385 31.823 0.025 0.000 0.992 243 V HN 0.423 nan 8.190 nan 0.000 0.428 244 L N 6.268 127.503 121.223 0.020 0.000 2.341 244 L HA 0.725 5.065 4.340 0.000 0.000 0.278 244 L C -0.873 176.013 176.870 0.025 0.000 1.005 244 L CA -0.006 54.842 54.840 0.013 0.000 0.818 244 L CB 1.566 43.629 42.059 0.007 0.000 1.259 244 L HN 0.565 nan 8.230 nan 0.000 0.418 245 I N 5.297 125.875 120.570 0.014 0.000 2.382 245 I HA 0.721 4.891 4.170 0.000 0.000 0.285 245 I C -0.280 175.843 176.117 0.010 0.000 1.007 245 I CA -0.114 61.209 61.300 0.038 0.000 1.142 245 I CB 1.670 39.652 38.000 -0.030 0.000 1.289 245 I HN 0.705 nan 8.210 nan 0.000 0.453 246 A N 6.060 128.902 122.820 0.038 0.000 2.343 246 A HA 0.704 5.024 4.320 0.000 0.000 0.308 246 A C -0.587 176.969 177.584 -0.048 0.000 1.092 246 A CA -0.633 51.388 52.037 -0.027 0.000 0.751 246 A CB 1.015 19.974 19.000 -0.068 0.000 1.203 246 A HN 0.651 nan 8.150 nan 0.000 0.452 247 Q N 0.596 120.374 119.800 -0.036 0.000 2.317 247 Q HA 0.462 4.803 4.340 0.000 0.000 0.229 247 Q C -1.154 174.738 176.000 -0.180 0.000 0.984 247 Q CA -0.206 55.587 55.803 -0.017 0.000 0.911 247 Q CB 0.971 29.749 28.738 0.066 0.000 1.217 247 Q HN 0.654 nan 8.270 nan 0.000 0.501 248 F N 0.828 120.832 119.950 0.091 0.000 2.399 248 F HA 0.242 4.769 4.527 0.000 0.000 0.342 248 F C 0.954 176.795 175.800 0.069 0.000 1.106 248 F CA 0.039 58.083 58.000 0.074 0.000 1.196 248 F CB 1.058 40.089 39.000 0.051 0.000 1.163 248 F HN 0.479 nan 8.300 nan 0.000 0.547 249 T N -1.899 112.803 114.554 0.248 0.000 2.778 249 T HA 0.254 4.604 4.350 0.000 0.000 0.293 249 T C 0.721 175.478 174.700 0.095 0.000 1.144 249 T CA -0.781 61.408 62.100 0.149 0.000 1.010 249 T CB 1.432 70.383 68.868 0.138 0.000 1.325 249 T HN 0.647 nan 8.240 nan 0.000 0.515 250 E N -0.275 119.934 120.200 0.014 0.000 2.171 250 E HA -0.258 4.092 4.350 0.000 0.000 0.197 250 E C 1.223 177.659 176.600 -0.274 0.000 0.997 250 E CA 1.742 58.051 56.400 -0.152 0.000 0.810 250 E CB -0.180 29.373 29.700 -0.245 0.000 0.738 250 E HN 0.766 nan 8.360 nan 0.000 0.467 251 H N -1.637 117.433 119.070 -0.001 0.000 2.595 251 H HA 0.190 4.746 4.556 0.000 0.000 0.265 251 H C -0.284 175.047 175.328 0.006 0.000 0.953 251 H CA 0.712 56.718 56.048 -0.071 0.000 1.197 251 H CB 0.985 30.623 29.762 -0.206 0.000 1.438 251 H HN -0.117 nan 8.280 nan 0.000 0.531 252 T N -0.122 114.570 114.554 0.230 0.000 2.864 252 T HA 0.203 4.553 4.350 0.000 0.000 0.299 252 T C 0.457 175.372 174.700 0.358 0.000 1.011 252 T CA -0.477 61.828 62.100 0.341 0.000 0.975 252 T CB 1.358 70.436 68.868 0.349 0.000 0.962 252 T HN 0.278 nan 8.240 nan 0.000 0.448 253 S N 0.975 116.868 115.700 0.321 0.000 2.603 253 S HA 0.663 5.133 4.470 0.000 0.000 0.232 253 S C 0.471 175.235 174.600 0.274 0.000 1.016 253 S CA -0.303 58.055 58.200 0.264 0.000 0.976 253 S CB 0.504 63.769 63.200 0.107 0.000 0.921 253 S HN 0.865 nan 8.310 nan 0.000 0.516 254 A N 0.837 123.886 122.820 0.381 0.000 2.594 254 A HA 0.802 5.122 4.320 0.000 0.000 0.295 254 A C -1.460 176.304 177.584 0.301 0.000 1.071 254 A CA -0.750 51.513 52.037 0.376 0.000 0.685 254 A CB 1.086 20.210 19.000 0.206 0.000 1.285 254 A HN 0.382 nan 8.150 nan 0.000 0.405 255 I N 1.115 121.829 120.570 0.239 0.000 2.499 255 I HA 0.414 4.584 4.170 0.000 0.000 0.288 255 I C -0.281 175.849 176.117 0.023 0.000 1.048 255 I CA -0.468 60.863 61.300 0.052 0.000 1.062 255 I CB 2.282 40.239 38.000 -0.071 0.000 1.238 255 I HN 0.699 nan 8.210 nan 0.000 0.426 256 K N 5.449 125.813 120.400 -0.060 0.000 2.182 256 K HA 0.711 5.032 4.320 0.000 0.000 0.262 256 K C -1.472 175.061 176.600 -0.112 0.000 0.957 256 K CA -0.530 55.710 56.287 -0.078 0.000 0.842 256 K CB 1.840 34.257 32.500 -0.138 0.000 1.099 256 K HN 0.383 nan 8.250 nan 0.000 0.438 257 V N 4.797 124.669 119.914 -0.070 0.000 2.409 257 V HA 0.441 4.561 4.120 0.000 0.000 0.291 257 V C -0.346 175.713 176.094 -0.060 0.000 1.020 257 V CA -0.804 61.454 62.300 -0.070 0.000 0.848 257 V CB 1.413 33.209 31.823 -0.044 0.000 0.990 257 V HN 0.742 nan 8.190 nan 0.000 0.430 258 R N 2.761 123.217 120.500 -0.072 0.000 2.437 258 R HA 0.713 5.053 4.340 0.000 0.000 0.310 258 R C 0.240 176.517 176.300 -0.038 0.000 0.955 258 R CA 0.419 56.488 56.100 -0.052 0.000 0.851 258 R CB 1.777 32.036 30.300 -0.068 0.000 1.161 258 R HN 1.134 nan 8.270 nan 0.000 0.446 259 G N 2.329 111.116 108.800 -0.021 0.000 2.603 259 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 -1.328 173.570 174.900 -0.003 0.000 1.286 259 G CA -0.895 44.197 45.100 -0.013 0.000 0.871 259 G HN 0.530 nan 8.290 nan 0.000 0.568 260 K N 0.273 120.676 120.400 0.005 0.000 2.316 260 K HA 0.633 4.954 4.320 0.000 0.000 0.289 260 K C 0.244 176.861 176.600 0.028 0.000 1.070 260 K CA 0.339 56.636 56.287 0.017 0.000 0.928 260 K CB 0.287 32.799 32.500 0.020 0.000 1.039 260 K HN 1.592 nan 8.250 nan 0.000 0.480 261 A N 4.240 127.084 122.820 0.041 0.000 2.572 261 A HA 0.344 4.664 4.320 0.000 0.000 0.295 261 A C -2.191 175.459 177.584 0.109 0.000 1.072 261 A CA -0.729 51.347 52.037 0.064 0.000 0.691 261 A CB 0.870 19.889 19.000 0.033 0.000 1.291 261 A HN 0.730 nan 8.150 nan 0.000 0.404 262 Y N 1.245 121.544 120.300 -0.002 0.000 2.335 262 Y HA 0.708 5.258 4.550 0.000 0.000 0.339 262 Y C -0.669 175.232 175.900 0.002 0.000 0.987 262 Y CA -0.450 57.651 58.100 0.001 0.000 1.140 262 Y CB 0.936 39.398 38.460 0.003 0.000 1.173 262 Y HN 0.527 nan 8.280 nan 0.000 0.486 263 I N 6.068 126.503 120.570 -0.225 0.000 2.465 263 I HA 0.346 4.516 4.170 0.000 0.000 0.291 263 I C -0.975 175.020 176.117 -0.204 0.000 1.014 263 I CA -0.714 60.505 61.300 -0.135 0.000 1.093 263 I CB 1.972 39.915 38.000 -0.096 0.000 1.267 263 I HN 0.512 nan 8.210 nan 0.000 0.431 264 Q N 4.269 124.014 119.800 -0.092 0.000 2.316 264 Q HA 0.617 4.957 4.340 0.000 0.000 0.264 264 Q C -0.418 175.510 176.000 -0.121 0.000 0.987 264 Q CA -0.701 55.047 55.803 -0.092 0.000 0.852 264 Q CB 2.665 31.398 28.738 -0.007 0.000 1.287 264 Q HN 0.769 nan 8.270 nan 0.000 0.448 265 T N -2.258 112.204 114.554 -0.152 0.000 2.831 265 T HA 0.349 4.699 4.350 0.000 0.000 0.287 265 T C 0.712 175.258 174.700 -0.256 0.000 1.070 265 T CA -0.869 61.086 62.100 -0.243 0.000 1.010 265 T CB 1.172 69.903 68.868 -0.228 0.000 1.264 265 T HN 0.758 nan 8.240 nan 0.000 0.532 266 R N -0.104 120.178 120.500 -0.362 0.000 2.211 266 R HA -0.155 4.185 4.340 0.000 0.000 0.240 266 R C 1.225 177.454 176.300 -0.117 0.000 1.144 266 R CA 1.854 57.792 56.100 -0.271 0.000 0.992 266 R CB -0.788 29.333 30.300 -0.298 0.000 0.869 266 R HN 0.700 nan 8.270 nan 0.000 0.462 267 H N -0.502 118.527 119.070 -0.069 0.000 2.548 267 H HA 0.332 4.888 4.556 0.000 0.000 0.265 267 H C 1.096 176.393 175.328 -0.051 0.000 0.969 267 H CA 0.715 56.733 56.048 -0.051 0.000 1.155 267 H CB 0.539 30.275 29.762 -0.044 0.000 1.394 267 H HN 0.554 nan 8.280 nan 0.000 0.570 268 G N -0.481 108.337 108.800 0.031 0.000 2.318 268 G HA2 -0.118 3.842 3.960 0.000 0.000 0.367 268 G HA3 -0.118 3.842 3.960 0.000 0.000 0.367 268 G C -1.236 173.628 174.900 -0.060 0.000 1.260 268 G CA -0.374 44.722 45.100 -0.007 0.000 1.055 268 G HN 0.114 nan 8.290 nan 0.000 0.484 269 V N 0.492 120.351 119.914 -0.092 0.000 2.567 269 V HA 0.761 4.881 4.120 0.000 0.000 0.289 269 V C 0.365 176.346 176.094 -0.187 0.000 1.049 269 V CA 0.077 62.248 62.300 -0.215 0.000 0.969 269 V CB 1.348 32.999 31.823 -0.287 0.000 0.995 269 V HN 0.971 nan 8.190 nan 0.000 0.471 270 I N 2.555 122.982 120.570 -0.239 0.000 2.994 270 I HA 0.537 4.707 4.170 0.000 0.000 0.306 270 I C -0.848 175.151 176.117 -0.196 0.000 1.195 270 I CA -0.115 61.091 61.300 -0.157 0.000 1.001 270 I CB 2.459 40.410 38.000 -0.082 0.000 1.244 270 I HN 0.641 nan 8.210 nan 0.000 0.437 271 E N 3.460 123.594 120.200 -0.110 0.000 2.222 271 E HA 0.469 4.819 4.350 0.000 0.000 0.267 271 E C -1.211 175.374 176.600 -0.025 0.000 0.884 271 E CA -0.691 55.671 56.400 -0.063 0.000 0.764 271 E CB 1.989 31.686 29.700 -0.005 0.000 1.169 271 E HN 0.632 nan 8.360 nan 0.000 0.413 272 S N 2.318 118.011 115.700 -0.011 0.000 2.616 272 S HA 0.411 4.881 4.470 0.000 0.000 0.277 272 S C -0.193 174.411 174.600 0.007 0.000 1.234 272 S CA -0.877 57.320 58.200 -0.004 0.000 1.028 272 S CB 1.480 64.675 63.200 -0.008 0.000 0.988 272 S HN 0.396 nan 8.310 nan 0.000 0.522 273 E N 0.828 121.031 120.200 0.006 0.000 2.248 273 E HA 0.512 4.862 4.350 0.000 0.000 0.267 273 E C 0.198 176.801 176.600 0.005 0.000 0.877 273 E CA -1.135 55.271 56.400 0.009 0.000 0.759 273 E CB 1.731 31.437 29.700 0.010 0.000 1.182 273 E HN 0.747 nan 8.360 nan 0.000 0.418 274 G N 0.000 108.803 108.800 0.006 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 45.102 45.100 0.003 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925