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 2r5z_1_B DATA FIRST_RESID 205 DATA SEQUENCE RRNFSKQASE ILNEYFYSHP YPSEEAKEEL ARKCGITVSQ VSNWFGNKRI DATA SEQUENCE RYKKNIXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLS N 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 R HA 0.000 nan 4.340 nan 0.000 0.208 205 R C 0.000 176.315 176.300 0.024 0.000 0.893 205 R CA 0.000 56.120 56.100 0.033 0.000 0.921 205 R CB 0.000 30.319 30.300 0.031 0.000 0.687 206 R N 1.487 122.013 120.500 0.042 0.000 2.828 206 R HA 0.562 4.902 4.340 0.000 0.000 0.264 206 R C -0.473 175.848 176.300 0.035 0.000 1.022 206 R CA -1.264 54.856 56.100 0.033 0.000 1.021 206 R CB 1.442 31.770 30.300 0.046 0.000 1.163 206 R HN 0.768 nan 8.270 nan 0.000 0.494 207 N N 0.640 119.339 118.700 -0.002 0.000 2.263 207 N HA 0.136 4.876 4.740 0.000 0.000 0.239 207 N C 0.036 175.623 175.510 0.128 0.000 1.317 207 N CA 0.256 53.267 53.050 -0.065 0.000 0.909 207 N CB 0.183 38.627 38.487 -0.071 0.000 1.171 207 N HN 0.290 nan 8.380 nan 0.000 0.492 208 F N -0.254 119.721 119.950 0.042 0.000 2.406 208 F HA 0.094 4.621 4.527 0.000 0.000 0.327 208 F C 1.527 177.336 175.800 0.015 0.000 1.153 208 F CA -1.008 57.005 58.000 0.022 0.000 1.218 208 F CB 0.522 39.531 39.000 0.016 0.000 1.215 208 F HN 0.315 nan 8.300 nan 0.000 0.570 209 S N 0.952 116.772 115.700 0.201 0.000 2.564 209 S HA 0.074 4.544 4.470 0.000 0.000 0.278 209 S C 0.918 175.572 174.600 0.090 0.000 1.333 209 S CA -0.884 57.376 58.200 0.101 0.000 1.048 209 S CB 1.444 64.671 63.200 0.044 0.000 0.900 209 S HN 0.805 nan 8.310 nan 0.000 0.505 210 K N 1.407 121.849 120.400 0.070 0.000 2.189 210 K HA -0.298 4.022 4.320 0.000 0.000 0.207 210 K C 2.160 178.789 176.600 0.050 0.000 1.046 210 K CA 2.044 58.369 56.287 0.063 0.000 0.928 210 K CB -0.218 32.311 32.500 0.048 0.000 0.720 210 K HN 0.846 nan 8.250 nan 0.000 0.458 211 Q N -0.583 119.235 119.800 0.030 0.000 2.096 211 Q HA -0.065 4.275 4.340 0.000 0.000 0.197 211 Q C 1.939 177.930 176.000 -0.015 0.000 0.964 211 Q CA 1.039 56.849 55.803 0.011 0.000 0.838 211 Q CB -0.119 28.619 28.738 0.001 0.000 0.906 211 Q HN 0.432 nan 8.270 nan 0.000 0.444 212 A N 0.334 123.133 122.820 -0.035 0.000 1.883 212 A HA -0.208 4.112 4.320 0.000 0.000 0.217 212 A C 2.258 179.762 177.584 -0.133 0.000 1.186 212 A CA 1.943 53.911 52.037 -0.115 0.000 0.624 212 A CB -0.809 18.084 19.000 -0.178 0.000 0.822 212 A HN 0.439 nan 8.150 nan 0.000 0.444 213 S N -0.383 115.305 115.700 -0.021 0.000 2.353 213 S HA -0.186 4.284 4.470 0.000 0.000 0.222 213 S C 1.945 176.542 174.600 -0.004 0.000 1.035 213 S CA 1.334 59.540 58.200 0.009 0.000 1.025 213 S CB -0.398 62.898 63.200 0.159 0.000 0.902 213 S HN 0.596 nan 8.310 nan 0.000 0.440 214 E N 0.880 121.102 120.200 0.037 0.000 2.070 214 E HA -0.172 4.178 4.350 0.000 0.000 0.197 214 E C 2.060 178.685 176.600 0.041 0.000 1.004 214 E CA 1.153 57.590 56.400 0.062 0.000 0.805 214 E CB -0.411 29.319 29.700 0.051 0.000 0.744 214 E HN 0.521 nan 8.360 nan 0.000 0.451 215 I N 0.794 121.355 120.570 -0.014 0.000 2.163 215 I HA -0.321 3.850 4.170 0.000 0.000 0.243 215 I C 2.571 178.672 176.117 -0.027 0.000 1.085 215 I CA 1.048 62.339 61.300 -0.015 0.000 1.347 215 I CB -0.396 37.569 38.000 -0.059 0.000 1.044 215 I HN 0.088 nan 8.210 nan 0.000 0.408 216 L N 0.364 121.454 121.223 -0.223 0.000 2.046 216 L HA -0.204 4.136 4.340 0.000 0.000 0.208 216 L C 2.392 179.168 176.870 -0.158 0.000 1.077 216 L CA 1.286 55.852 54.840 -0.457 0.000 0.747 216 L CB -0.796 40.378 42.059 -1.475 0.000 0.896 216 L HN 0.322 nan 8.230 nan 0.000 0.432 217 N N -0.017 118.703 118.700 0.034 0.000 2.120 217 N HA -0.234 4.506 4.740 0.000 0.000 0.188 217 N C 1.773 177.531 175.510 0.413 0.000 1.024 217 N CA 1.418 54.677 53.050 0.349 0.000 0.852 217 N CB -0.115 38.655 38.487 0.471 0.000 1.003 217 N HN 0.458 nan 8.380 nan 0.000 0.424 218 E N 0.287 120.660 120.200 0.289 0.000 2.038 218 E HA -0.252 4.098 4.350 0.000 0.000 0.195 218 E C 1.977 178.751 176.600 0.291 0.000 1.000 218 E CA 1.103 57.659 56.400 0.261 0.000 0.803 218 E CB -0.298 29.504 29.700 0.170 0.000 0.750 218 E HN 0.407 nan 8.360 nan 0.000 0.448 219 Y N -0.013 120.422 120.300 0.225 0.000 2.097 219 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 219 Y C 2.065 178.223 175.900 0.429 0.000 1.152 219 Y CA 2.184 60.482 58.100 0.330 0.000 1.136 219 Y CB -0.558 38.066 38.460 0.274 0.000 0.975 219 Y HN 0.209 nan 8.280 nan 0.000 0.498 220 F N -0.037 120.149 119.950 0.394 0.000 2.015 220 F HA -0.372 4.156 4.527 0.001 0.000 0.297 220 F C 2.041 177.815 175.800 -0.043 0.000 1.141 220 F CA 2.263 60.336 58.000 0.121 0.000 1.192 220 F CB -1.238 37.611 39.000 -0.251 0.000 0.957 220 F HN 0.143 nan 8.300 nan 0.000 0.491 221 Y N -0.133 120.280 120.300 0.189 0.000 2.315 221 Y HA -0.215 4.334 4.550 -0.001 0.000 0.288 221 Y C 2.671 178.507 175.900 -0.108 0.000 1.154 221 Y CA 1.267 59.365 58.100 -0.005 0.000 1.229 221 Y CB -0.827 37.711 38.460 0.130 0.000 0.980 221 Y HN 0.030 nan 8.280 nan 0.000 0.540 222 S N -1.325 114.394 115.700 0.033 0.000 2.474 222 S HA -0.099 4.371 4.470 0.000 0.000 0.235 222 S C 0.209 174.497 174.600 -0.520 0.000 0.997 222 S CA 1.055 59.124 58.200 -0.217 0.000 0.949 222 S CB -0.233 62.798 63.200 -0.281 0.000 0.766 222 S HN 0.512 nan 8.310 nan 0.000 0.517 223 H N -0.329 118.563 119.070 -0.295 0.000 4.854 223 H HA 0.367 4.923 4.556 -0.000 0.000 0.255 223 H C -2.384 172.760 175.328 -0.306 0.000 1.334 223 H CA -0.640 55.240 56.048 -0.281 0.000 0.630 223 H CB -0.009 29.574 29.762 -0.298 0.000 1.417 223 H HN -0.093 nan 8.280 nan 0.000 0.481 224 P HA 0.167 nan 4.420 nan 0.000 0.454 224 P C -1.393 175.849 177.300 -0.096 0.000 1.292 224 P CA -0.071 63.014 63.100 -0.024 0.000 1.787 224 P CB 0.477 32.066 31.700 -0.186 0.000 1.950 225 Y N 2.447 122.812 120.300 0.109 0.000 2.931 225 Y HA 0.342 4.892 4.550 -0.001 0.000 0.330 225 Y C -1.592 174.241 175.900 -0.111 0.000 1.115 225 Y CA -2.493 55.608 58.100 0.001 0.000 1.283 225 Y CB 0.339 38.809 38.460 0.017 0.000 1.215 225 Y HN 0.009 nan 8.280 nan 0.000 0.534 226 P HA 0.050 nan 4.420 nan 0.000 0.269 226 P C -0.017 177.160 177.300 -0.205 0.000 1.209 226 P CA -0.084 62.819 63.100 -0.329 0.000 0.776 226 P CB 1.312 32.502 31.700 -0.850 0.000 0.876 227 S N 1.087 116.706 115.700 -0.135 0.000 2.603 227 S HA 0.078 4.548 4.470 0.000 0.000 0.268 227 S C 1.097 175.625 174.600 -0.120 0.000 1.317 227 S CA -0.391 57.756 58.200 -0.089 0.000 1.012 227 S CB 0.543 63.714 63.200 -0.049 0.000 0.926 227 S HN 0.363 nan 8.310 nan 0.000 0.539 228 E N 0.984 121.134 120.200 -0.084 0.000 2.273 228 E HA -0.169 4.181 4.350 0.000 0.000 0.198 228 E C 1.497 178.045 176.600 -0.087 0.000 1.002 228 E CA 1.706 58.057 56.400 -0.082 0.000 0.828 228 E CB -0.259 29.410 29.700 -0.051 0.000 0.747 228 E HN 0.741 nan 8.360 nan 0.000 0.491 229 E N 0.527 120.680 120.200 -0.078 0.000 2.021 229 E HA -0.007 4.343 4.350 0.000 0.000 0.189 229 E C 2.060 178.602 176.600 -0.096 0.000 0.980 229 E CA 1.250 57.609 56.400 -0.069 0.000 0.803 229 E CB -0.639 29.034 29.700 -0.045 0.000 0.766 229 E HN 0.278 nan 8.360 nan 0.000 0.449 230 A N 0.914 123.660 122.820 -0.123 0.000 1.978 230 A HA -0.251 4.069 4.320 0.000 0.000 0.220 230 A C 2.078 179.503 177.584 -0.265 0.000 1.170 230 A CA 1.971 53.901 52.037 -0.179 0.000 0.636 230 A CB -0.445 18.420 19.000 -0.226 0.000 0.810 230 A HN 0.120 nan 8.150 nan 0.000 0.448 231 K N -0.364 119.879 120.400 -0.263 0.000 2.057 231 K HA -0.136 4.184 4.320 0.000 0.000 0.206 231 K C 2.040 178.539 176.600 -0.168 0.000 1.050 231 K CA 1.614 57.745 56.287 -0.259 0.000 0.935 231 K CB -0.141 32.228 32.500 -0.219 0.000 0.715 231 K HN 0.598 nan 8.250 nan 0.000 0.439 232 E N 0.064 120.189 120.200 -0.125 0.000 2.106 232 E HA -0.238 4.112 4.350 0.000 0.000 0.192 232 E C 1.728 178.274 176.600 -0.091 0.000 0.984 232 E CA 1.283 57.628 56.400 -0.091 0.000 0.806 232 E CB 0.034 29.693 29.700 -0.068 0.000 0.750 232 E HN 0.242 nan 8.360 nan 0.000 0.458 233 E N 0.683 120.825 120.200 -0.097 0.000 2.023 233 E HA -0.191 4.159 4.350 0.000 0.000 0.196 233 E C 1.999 178.543 176.600 -0.094 0.000 1.003 233 E CA 1.532 57.885 56.400 -0.080 0.000 0.809 233 E CB -0.453 29.206 29.700 -0.068 0.000 0.755 233 E HN 0.329 nan 8.360 nan 0.000 0.449 234 L N 0.120 121.262 121.223 -0.135 0.000 2.042 234 L HA -0.196 4.144 4.340 0.000 0.000 0.210 234 L C 2.585 179.368 176.870 -0.146 0.000 1.076 234 L CA 1.233 55.987 54.840 -0.143 0.000 0.749 234 L CB -0.734 41.204 42.059 -0.201 0.000 0.893 234 L HN 0.248 nan 8.230 nan 0.000 0.432 235 A N 1.263 123.998 122.820 -0.141 0.000 1.873 235 A HA -0.276 4.044 4.320 0.000 0.000 0.218 235 A C 2.383 179.892 177.584 -0.125 0.000 1.193 235 A CA 2.378 54.333 52.037 -0.136 0.000 0.629 235 A CB -0.675 18.262 19.000 -0.105 0.000 0.826 235 A HN 0.577 nan 8.150 nan 0.000 0.447 236 R N -0.579 119.863 120.500 -0.097 0.000 2.090 236 R HA -0.030 4.310 4.340 0.000 0.000 0.228 236 R C 1.965 178.216 176.300 -0.082 0.000 1.110 236 R CA 1.417 57.469 56.100 -0.080 0.000 0.973 236 R CB -0.432 29.833 30.300 -0.059 0.000 0.869 236 R HN 0.415 nan 8.270 nan 0.000 0.440 237 K N 0.655 121.006 120.400 -0.083 0.000 2.032 237 K HA -0.104 4.216 4.320 0.000 0.000 0.209 237 K C 1.984 178.525 176.600 -0.098 0.000 1.048 237 K CA 1.869 58.111 56.287 -0.074 0.000 0.927 237 K CB -0.177 32.285 32.500 -0.062 0.000 0.712 237 K HN 0.277 nan 8.250 nan 0.000 0.441 238 C N 0.018 119.231 119.300 -0.144 0.000 2.539 238 C HA 0.160 4.620 4.460 0.000 0.000 0.268 238 C C 1.259 176.129 174.990 -0.199 0.000 1.395 238 C CA 0.069 58.969 59.018 -0.196 0.000 1.757 238 C CB -0.905 26.655 27.740 -0.299 0.000 1.851 238 C HN 0.745 nan 8.230 nan 0.000 0.545 239 G N 1.982 110.688 108.800 -0.157 0.000 2.298 239 G HA2 -0.231 3.729 3.960 0.000 0.000 0.287 239 G HA3 -0.231 3.729 3.960 0.000 0.000 0.287 239 G C -0.284 174.513 174.900 -0.171 0.000 1.075 239 G CA 0.667 45.688 45.100 -0.131 0.000 0.960 239 G HN 0.887 nan 8.290 nan 0.000 0.502 240 I N -3.651 116.795 120.570 -0.207 0.000 2.994 240 I HA 0.826 4.996 4.170 0.000 0.000 0.306 240 I C 0.168 176.199 176.117 -0.143 0.000 1.195 240 I CA -0.897 60.263 61.300 -0.234 0.000 1.001 240 I CB 1.868 39.567 38.000 -0.501 0.000 1.244 240 I HN 0.134 nan 8.210 nan 0.000 0.437 241 T N 1.288 115.795 114.554 -0.079 0.000 2.795 241 T HA 0.052 4.402 4.350 0.000 0.000 0.314 241 T C 0.959 175.637 174.700 -0.038 0.000 1.069 241 T CA 0.483 62.559 62.100 -0.039 0.000 1.071 241 T CB 1.232 70.101 68.868 0.001 0.000 0.988 241 T HN 0.708 nan 8.240 nan 0.000 0.543 242 V N 2.740 122.636 119.914 -0.029 0.000 2.667 242 V HA -0.014 4.106 4.120 0.000 0.000 0.252 242 V C 2.431 178.530 176.094 0.008 0.000 1.065 242 V CA 2.497 64.779 62.300 -0.030 0.000 1.083 242 V CB -0.789 31.011 31.823 -0.037 0.000 0.692 242 V HN 0.933 nan 8.190 nan 0.000 0.468 243 S N -0.213 115.504 115.700 0.027 0.000 2.348 243 S HA -0.247 4.223 4.470 0.000 0.000 0.221 243 S C 1.889 176.553 174.600 0.107 0.000 1.033 243 S CA 2.136 60.370 58.200 0.057 0.000 1.010 243 S CB -0.322 62.910 63.200 0.054 0.000 0.891 243 S HN 0.778 nan 8.310 nan 0.000 0.442 244 Q N 0.087 119.959 119.800 0.120 0.000 2.152 244 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 244 Q C 2.194 178.357 176.000 0.271 0.000 0.985 244 Q CA 1.516 57.456 55.803 0.227 0.000 0.863 244 Q CB -0.262 28.602 28.738 0.209 0.000 0.904 244 Q HN 0.360 nan 8.270 nan 0.000 0.422 245 V N -0.318 119.682 119.914 0.142 0.000 2.270 245 V HA -0.249 3.871 4.120 0.000 0.000 0.245 245 V C 2.248 178.538 176.094 0.328 0.000 1.043 245 V CA 1.840 64.253 62.300 0.189 0.000 1.014 245 V CB -0.625 31.211 31.823 0.020 0.000 0.645 245 V HN 0.340 nan 8.190 nan 0.000 0.447 246 S N 0.308 116.115 115.700 0.177 0.000 2.374 246 S HA -0.246 4.224 4.470 0.000 0.000 0.227 246 S C 1.917 176.655 174.600 0.230 0.000 1.037 246 S CA 2.059 60.357 58.200 0.163 0.000 1.024 246 S CB -0.458 62.790 63.200 0.080 0.000 0.861 246 S HN 0.664 nan 8.310 nan 0.000 0.456 247 N N 0.025 118.858 118.700 0.222 0.000 2.106 247 N HA -0.103 4.637 4.740 0.000 0.000 0.188 247 N C 1.228 176.867 175.510 0.214 0.000 1.029 247 N CA 1.336 54.496 53.050 0.183 0.000 0.848 247 N CB -0.837 37.748 38.487 0.162 0.000 1.007 247 N HN 0.638 nan 8.380 nan 0.000 0.423 248 W N 1.018 122.399 121.300 0.135 0.000 2.318 248 W HA -0.165 4.495 4.660 -0.000 0.000 0.313 248 W C 1.806 178.312 176.519 -0.022 0.000 1.221 248 W CA 1.373 58.764 57.345 0.076 0.000 1.266 248 W CB -0.539 29.022 29.460 0.168 0.000 1.150 248 W HN -0.045 nan 8.180 nan 0.000 0.496 249 F N 0.210 120.341 119.950 0.301 0.000 2.234 249 F HA 0.000 4.527 4.527 -0.000 0.000 0.299 249 F C 2.549 178.299 175.800 -0.084 0.000 1.087 249 F CA 1.789 59.858 58.000 0.114 0.000 1.340 249 F CB -1.138 37.961 39.000 0.164 0.000 1.031 249 F HN -0.050 nan 8.300 nan 0.000 0.500 250 G N -0.212 108.668 108.800 0.134 0.000 2.453 250 G HA2 -0.291 3.669 3.960 0.000 0.000 0.215 250 G HA3 -0.291 3.669 3.960 0.000 0.000 0.215 250 G C 1.464 176.318 174.900 -0.077 0.000 1.201 250 G CA 1.095 46.225 45.100 0.049 0.000 0.784 250 G HN 0.361 nan 8.290 nan 0.000 0.545 251 N N 0.138 118.744 118.700 -0.155 0.000 2.149 251 N HA -0.122 4.618 4.740 0.000 0.000 0.188 251 N C 2.081 177.343 175.510 -0.413 0.000 1.019 251 N CA 1.214 54.112 53.050 -0.254 0.000 0.857 251 N CB -0.077 38.233 38.487 -0.294 0.000 0.997 251 N HN 0.197 nan 8.380 nan 0.000 0.426 252 K N 1.661 121.657 120.400 -0.673 0.000 2.025 252 K HA 0.008 4.328 4.320 0.000 0.000 0.207 252 K C 1.886 178.148 176.600 -0.562 0.000 1.049 252 K CA 1.107 56.820 56.287 -0.956 0.000 0.933 252 K CB 0.018 31.460 32.500 -1.764 0.000 0.714 252 K HN 0.015 nan 8.250 nan 0.000 0.438 253 R N -0.223 120.097 120.500 -0.300 0.000 2.080 253 R HA -0.122 4.218 4.340 0.000 0.000 0.236 253 R C 2.187 178.517 176.300 0.049 0.000 1.137 253 R CA 1.769 57.864 56.100 -0.008 0.000 0.943 253 R CB -0.493 29.826 30.300 0.031 0.000 0.846 253 R HN 0.150 nan 8.270 nan 0.000 0.431 254 I N 0.687 121.250 120.570 -0.012 0.000 2.179 254 I HA -0.238 3.932 4.170 0.000 0.000 0.242 254 I C 2.159 178.271 176.117 -0.007 0.000 1.088 254 I CA 1.546 62.851 61.300 0.007 0.000 1.357 254 I CB -0.286 37.705 38.000 -0.016 0.000 1.051 254 I HN 0.038 nan 8.210 nan 0.000 0.409 255 R N -1.563 118.894 120.500 -0.072 0.000 2.189 255 R HA -0.186 4.154 4.340 0.000 0.000 0.223 255 R C 2.140 178.424 176.300 -0.027 0.000 1.092 255 R CA 0.973 57.025 56.100 -0.080 0.000 0.989 255 R CB -0.434 29.775 30.300 -0.152 0.000 0.876 255 R HN 0.387 nan 8.270 nan 0.000 0.457 256 Y N 1.577 121.814 120.300 -0.104 0.000 2.153 256 Y HA -0.127 4.424 4.550 0.001 0.000 0.289 256 Y C 1.833 177.750 175.900 0.028 0.000 1.127 256 Y CA 1.400 59.494 58.100 -0.011 0.000 1.131 256 Y CB 0.129 38.641 38.460 0.086 0.000 0.995 256 Y HN -0.195 nan 8.280 nan 0.000 0.505 257 K N 0.407 120.927 120.400 0.200 0.000 2.020 257 K HA -0.217 4.103 4.320 0.000 0.000 0.212 257 K C 1.852 178.451 176.600 -0.002 0.000 1.050 257 K CA 1.932 58.285 56.287 0.109 0.000 0.929 257 K CB -0.290 32.289 32.500 0.132 0.000 0.714 257 K HN 0.281 nan 8.250 nan 0.000 0.443 258 K N 0.709 121.104 120.400 -0.009 0.000 2.585 258 K HA -0.089 4.231 4.320 0.000 0.000 0.194 258 K C 1.068 177.633 176.600 -0.060 0.000 1.037 258 K CA 0.498 56.768 56.287 -0.028 0.000 0.964 258 K CB -0.132 32.353 32.500 -0.026 0.000 0.787 258 K HN 0.250 nan 8.250 nan 0.000 0.488 259 N N 0.476 119.112 118.700 -0.107 0.000 2.299 259 N HA 0.126 4.866 4.740 0.000 0.000 0.246 259 N C -0.098 175.300 175.510 -0.186 0.000 1.254 259 N CA -0.124 52.845 53.050 -0.135 0.000 0.879 259 N CB 0.626 39.028 38.487 -0.143 0.000 1.214 259 N HN -0.019 nan 8.380 nan 0.000 0.510 1224 S N -0.119 115.524 115.700 -0.094 0.000 2.522 1224 S HA 0.075 4.545 4.470 0.000 0.000 0.227 1224 S C 0.691 175.315 174.600 0.039 0.000 0.986 1224 S CA 0.926 59.114 58.200 -0.020 0.000 0.929 1224 S CB 0.227 63.421 63.200 -0.009 0.000 0.769 1224 S HN 0.574 nan 8.310 nan 0.000 0.529 1225 N N 0.000 118.733 118.700 0.056 0.000 1.763 1225 N HA 0.000 4.740 4.740 0.000 0.000 0.220 1225 N CA 0.000 53.166 53.050 0.194 0.000 0.885 1225 N CB 0.000 38.600 38.487 0.188 0.000 1.341 1225 N HN 0.000 nan 8.380 nan 0.000 0.667