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 1fyl_1_B DATA FIRST_RESID 194 DATA SEQUENCE RPAFVNKLWS XVNDKSNEKF IHWSTSGESI VVPNRERFVQ EVLPKYFKHS DATA SEQUENCE NFASFVRQLN XYGWHKVXXX XXXXXXXXXD SRWEFEN 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 194 R HA 0.000 nan 4.340 nan 0.000 0.208 194 R C 0.000 176.249 176.300 -0.085 0.000 0.893 194 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 194 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 195 P HA 0.077 nan 4.420 nan 0.000 0.267 195 P C 0.330 177.483 177.300 -0.245 0.000 1.200 195 P CA -0.018 62.957 63.100 -0.208 0.000 0.772 195 P CB 0.996 32.449 31.700 -0.412 0.000 0.855 196 A N 2.385 125.120 122.820 -0.141 0.000 1.908 196 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 196 A C 1.924 179.431 177.584 -0.129 0.000 1.181 196 A CA 1.497 53.477 52.037 -0.095 0.000 0.627 196 A CB -1.405 17.592 19.000 -0.004 0.000 0.818 196 A HN 0.627 nan 8.150 nan 0.000 0.445 197 F N 0.895 120.676 119.950 -0.283 0.000 2.091 197 F HA -0.214 4.311 4.527 -0.002 0.000 0.299 197 F C 2.244 177.833 175.800 -0.351 0.000 1.103 197 F CA 2.053 59.914 58.000 -0.230 0.000 1.228 197 F CB -0.551 38.295 39.000 -0.256 0.000 0.984 197 F HN 0.035 nan 8.300 nan 0.000 0.477 198 V N 0.981 120.518 119.914 -0.628 0.000 2.282 198 V HA -0.393 3.726 4.120 -0.002 0.000 0.249 198 V C 2.275 177.757 176.094 -1.020 0.000 1.057 198 V CA 2.313 64.060 62.300 -0.921 0.000 1.032 198 V CB -0.923 30.383 31.823 -0.863 0.000 0.645 198 V HN 0.374 nan 8.190 nan 0.000 0.447 199 N N -0.031 118.309 118.700 -0.599 0.000 2.104 199 N HA -0.189 4.550 4.740 -0.002 0.000 0.190 199 N C 1.829 177.221 175.510 -0.197 0.000 1.024 199 N CA 1.528 54.415 53.050 -0.272 0.000 0.853 199 N CB -0.349 38.072 38.487 -0.111 0.000 1.008 199 N HN 0.488 nan 8.380 nan 0.000 0.424 200 K N 0.313 120.547 120.400 -0.277 0.000 2.002 200 K HA -0.086 4.233 4.320 -0.002 0.000 0.209 200 K C 1.977 178.364 176.600 -0.355 0.000 1.048 200 K CA 0.811 56.960 56.287 -0.230 0.000 0.930 200 K CB -0.327 32.076 32.500 -0.162 0.000 0.714 200 K HN 0.042 nan 8.250 nan 0.000 0.438 201 L N 0.263 121.106 121.223 -0.632 0.000 2.079 201 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 201 L C 1.828 178.558 176.870 -0.232 0.000 1.081 201 L CA 1.607 56.112 54.840 -0.559 0.000 0.752 201 L CB -0.341 41.191 42.059 -0.879 0.000 0.896 201 L HN 0.320 nan 8.230 nan 0.000 0.433 202 W N 0.291 121.449 121.300 -0.237 0.000 2.378 202 W HA -0.027 4.632 4.660 -0.001 0.000 0.313 202 W C 2.208 178.693 176.519 -0.056 0.000 1.197 202 W CA 0.878 58.184 57.345 -0.064 0.000 1.304 202 W CB -1.811 27.676 29.460 0.045 0.000 1.148 202 W HN 0.392 nan 8.180 nan 0.000 0.494 206 N N 0.753 119.471 118.700 0.029 0.000 2.416 206 N HA 0.007 4.746 4.740 -0.002 0.000 0.177 206 N C 0.597 176.170 175.510 0.106 0.000 1.036 206 N CA 0.625 53.762 53.050 0.145 0.000 0.901 206 N CB 0.088 38.697 38.487 0.203 0.000 0.976 206 N HN 0.504 nan 8.380 nan 0.000 0.444 207 D N 1.960 122.412 120.400 0.086 0.000 2.382 207 D HA -0.053 4.586 4.640 -0.002 0.000 0.259 207 D C 1.218 177.574 176.300 0.093 0.000 1.224 207 D CA 0.055 54.113 54.000 0.097 0.000 0.894 207 D CB 0.879 41.756 40.800 0.128 0.000 1.127 207 D HN 0.267 nan 8.370 nan 0.000 0.487 208 K N 1.468 121.916 120.400 0.080 0.000 2.360 208 K HA -0.154 4.165 4.320 -0.002 0.000 0.201 208 K C 1.346 177.990 176.600 0.073 0.000 1.046 208 K CA 1.296 57.623 56.287 0.068 0.000 0.945 208 K CB -0.053 32.477 32.500 0.049 0.000 0.750 208 K HN 0.246 nan 8.250 nan 0.000 0.464 209 S N 0.249 116.004 115.700 0.091 0.000 2.515 209 S HA -0.008 4.461 4.470 -0.002 0.000 0.231 209 S C 1.089 175.795 174.600 0.177 0.000 0.987 209 S CA 0.488 58.754 58.200 0.110 0.000 0.936 209 S CB -0.163 63.097 63.200 0.100 0.000 0.766 209 S HN 0.389 nan 8.310 nan 0.000 0.528 210 N N 0.834 119.645 118.700 0.184 0.000 2.220 210 N HA 0.124 4.863 4.740 -0.002 0.000 0.195 210 N C 1.318 176.941 175.510 0.189 0.000 1.123 210 N CA 0.090 53.307 53.050 0.279 0.000 0.874 210 N CB -0.192 38.435 38.487 0.233 0.000 0.995 210 N HN 0.397 nan 8.380 nan 0.000 0.498 211 E N 2.139 122.398 120.200 0.098 0.000 2.169 211 E HA -0.210 4.138 4.350 -0.002 0.000 0.202 211 E C 0.920 177.553 176.600 0.055 0.000 1.016 211 E CA 1.253 57.703 56.400 0.084 0.000 0.817 211 E CB 0.153 29.868 29.700 0.027 0.000 0.736 211 E HN 0.352 nan 8.360 nan 0.000 0.462 212 K N -1.187 119.092 120.400 -0.202 0.000 2.365 212 K HA -0.089 4.230 4.320 -0.002 0.000 0.199 212 K C 1.623 177.924 176.600 -0.498 0.000 1.045 212 K CA 0.864 56.888 56.287 -0.439 0.000 0.962 212 K CB 0.035 32.068 32.500 -0.779 0.000 0.759 212 K HN 0.143 nan 8.250 nan 0.000 0.469 213 F N -0.615 119.421 119.950 0.143 0.000 2.680 213 F HA 0.329 4.856 4.527 -0.000 0.000 0.290 213 F C 0.646 176.480 175.800 0.057 0.000 1.114 213 F CA -0.381 57.706 58.000 0.145 0.000 1.333 213 F CB 0.731 39.867 39.000 0.228 0.000 1.091 213 F HN -0.200 nan 8.300 nan 0.000 0.606 214 I N 0.913 121.583 120.570 0.167 0.000 2.680 214 I HA 0.305 4.474 4.170 -0.002 0.000 0.291 214 I C -1.437 174.618 176.117 -0.102 0.000 1.244 214 I CA -0.443 60.803 61.300 -0.091 0.000 1.042 214 I CB 1.614 39.586 38.000 -0.047 0.000 1.277 214 I HN 0.173 nan 8.210 nan 0.000 0.423 215 H N 2.642 121.652 119.070 -0.101 0.000 3.003 215 H HA 0.276 4.831 4.556 -0.002 0.000 0.327 215 H C -1.943 173.314 175.328 -0.120 0.000 1.353 215 H CA -1.008 54.960 56.048 -0.134 0.000 1.142 215 H CB 0.495 30.252 29.762 -0.009 0.000 1.864 215 H HN 0.562 nan 8.280 nan 0.000 0.529 216 W N 1.868 123.315 121.300 0.245 0.000 2.126 216 W HA 0.323 4.982 4.660 -0.001 0.000 0.346 216 W C 0.869 177.543 176.519 0.258 0.000 1.279 216 W CA -0.097 57.362 57.345 0.190 0.000 1.259 216 W CB 0.802 30.338 29.460 0.126 0.000 1.133 216 W HN 0.660 nan 8.180 nan 0.000 0.592 217 S N -0.744 115.250 115.700 0.490 0.000 2.632 217 S HA 0.107 4.575 4.470 -0.002 0.000 0.267 217 S C 1.129 175.877 174.600 0.247 0.000 1.276 217 S CA -0.116 58.281 58.200 0.327 0.000 0.998 217 S CB 0.994 64.350 63.200 0.260 0.000 0.953 217 S HN 0.594 nan 8.310 nan 0.000 0.547 218 T N -0.727 113.924 114.554 0.161 0.000 2.869 218 T HA -0.156 4.193 4.350 -0.002 0.000 0.270 218 T C 1.708 176.456 174.700 0.080 0.000 1.082 218 T CA 1.456 63.617 62.100 0.101 0.000 1.123 218 T CB -0.916 67.991 68.868 0.066 0.000 0.856 218 T HN 0.858 nan 8.240 nan 0.000 0.499 219 S N 0.359 116.115 115.700 0.095 0.000 2.548 219 S HA 0.430 4.899 4.470 -0.002 0.000 0.215 219 S C 2.057 176.686 174.600 0.048 0.000 0.976 219 S CA 0.420 58.657 58.200 0.061 0.000 0.908 219 S CB -0.518 62.722 63.200 0.067 0.000 0.781 219 S HN 0.976 nan 8.310 nan 0.000 0.519 220 G N 1.603 110.464 108.800 0.101 0.000 2.196 220 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.268 220 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.268 220 G C 0.832 175.789 174.900 0.094 0.000 0.975 220 G CA 0.714 45.831 45.100 0.028 0.000 0.648 220 G HN 0.516 nan 8.290 nan 0.000 0.538 221 E N 0.266 120.565 120.200 0.165 0.000 2.152 221 E HA 0.056 4.405 4.350 -0.002 0.000 0.192 221 E C 1.794 178.635 176.600 0.403 0.000 0.983 221 E CA 1.326 57.845 56.400 0.199 0.000 0.818 221 E CB 0.000 29.778 29.700 0.130 0.000 0.758 221 E HN 0.875 nan 8.360 nan 0.000 0.467 222 S N -0.555 115.429 115.700 0.474 0.000 2.671 222 S HA 0.643 5.112 4.470 -0.002 0.000 0.299 222 S C -0.178 174.775 174.600 0.588 0.000 1.116 222 S CA -0.919 57.632 58.200 0.585 0.000 0.912 222 S CB 1.703 65.126 63.200 0.372 0.000 1.130 222 S HN -0.009 nan 8.310 nan 0.000 0.501 223 I N 1.782 122.616 120.570 0.440 0.000 2.339 223 I HA 0.426 4.595 4.170 -0.002 0.000 0.290 223 I C -1.026 175.174 176.117 0.139 0.000 0.994 223 I CA -0.899 60.472 61.300 0.117 0.000 1.191 223 I CB 1.767 39.691 38.000 -0.126 0.000 1.343 223 I HN 0.410 nan 8.210 nan 0.000 0.458 224 V N 7.280 127.174 119.914 -0.034 0.000 2.435 224 V HA 0.347 4.465 4.120 -0.002 0.000 0.290 224 V C -0.020 175.934 176.094 -0.234 0.000 1.030 224 V CA -0.666 61.573 62.300 -0.102 0.000 0.881 224 V CB 1.917 33.655 31.823 -0.142 0.000 0.983 224 V HN 0.395 nan 8.190 nan 0.000 0.445 225 V N 7.346 127.223 119.914 -0.063 0.000 2.276 225 V HA 0.244 4.363 4.120 -0.002 0.000 0.268 225 V C -1.662 174.442 176.094 0.016 0.000 1.032 225 V CA -1.213 61.036 62.300 -0.085 0.000 0.810 225 V CB 1.324 33.120 31.823 -0.046 0.000 1.060 225 V HN 0.737 nan 8.190 nan 0.000 0.446 226 P HA -0.112 nan 4.420 nan 0.000 0.218 226 P C 0.506 177.858 177.300 0.087 0.000 1.146 226 P CA 1.268 64.401 63.100 0.056 0.000 0.813 226 P CB 0.218 31.963 31.700 0.075 0.000 0.778 227 N N -1.406 117.357 118.700 0.106 0.000 2.594 227 N HA 0.072 4.811 4.740 -0.002 0.000 0.280 227 N C 0.701 176.257 175.510 0.075 0.000 1.156 227 N CA -0.326 52.788 53.050 0.107 0.000 0.831 227 N CB 0.878 39.446 38.487 0.135 0.000 1.379 227 N HN -0.248 nan 8.380 nan 0.000 0.536 228 R N 2.513 122.991 120.500 -0.037 0.000 2.112 228 R HA -0.192 4.147 4.340 -0.002 0.000 0.242 228 R C 1.107 177.303 176.300 -0.173 0.000 1.137 228 R CA 2.046 57.959 56.100 -0.313 0.000 0.944 228 R CB 0.116 30.067 30.300 -0.582 0.000 0.857 228 R HN 0.599 nan 8.270 nan 0.000 0.435 229 E N -0.518 119.625 120.200 -0.094 0.000 2.070 229 E HA -0.210 4.139 4.350 -0.002 0.000 0.197 229 E C 2.298 178.879 176.600 -0.031 0.000 1.004 229 E CA 1.343 57.708 56.400 -0.058 0.000 0.805 229 E CB 0.023 29.711 29.700 -0.021 0.000 0.744 229 E HN 0.220 nan 8.360 nan 0.000 0.451 230 R N -0.053 120.468 120.500 0.035 0.000 2.073 230 R HA -0.148 4.190 4.340 -0.002 0.000 0.234 230 R C 2.274 178.510 176.300 -0.106 0.000 1.134 230 R CA 1.114 57.234 56.100 0.033 0.000 0.952 230 R CB -0.948 29.511 30.300 0.266 0.000 0.850 230 R HN 0.257 nan 8.270 nan 0.000 0.433 231 F N 1.350 121.227 119.950 -0.121 0.000 2.095 231 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 231 F C 2.201 177.879 175.800 -0.203 0.000 1.104 231 F CA 1.315 59.216 58.000 -0.165 0.000 1.232 231 F CB -0.434 38.538 39.000 -0.046 0.000 0.987 231 F HN -0.262 nan 8.300 nan 0.000 0.475 232 V N 0.463 120.263 119.914 -0.189 0.000 2.287 232 V HA -0.328 3.791 4.120 -0.002 0.000 0.248 232 V C 2.500 178.437 176.094 -0.262 0.000 1.053 232 V CA 2.384 64.540 62.300 -0.239 0.000 1.027 232 V CB -0.785 30.984 31.823 -0.091 0.000 0.646 232 V HN 0.452 nan 8.190 nan 0.000 0.447 233 Q N -0.966 118.701 119.800 -0.221 0.000 2.049 233 Q HA -0.147 4.192 4.340 -0.002 0.000 0.198 233 Q C 2.388 178.224 176.000 -0.274 0.000 0.971 233 Q CA 1.254 56.936 55.803 -0.201 0.000 0.833 233 Q CB 0.077 28.729 28.738 -0.143 0.000 0.896 233 Q HN 0.647 nan 8.270 nan 0.000 0.434 234 E N -0.572 119.375 120.200 -0.422 0.000 2.060 234 E HA -0.065 4.284 4.350 -0.002 0.000 0.189 234 E C 2.119 178.440 176.600 -0.465 0.000 0.974 234 E CA 0.832 56.920 56.400 -0.520 0.000 0.808 234 E CB 0.191 29.288 29.700 -1.005 0.000 0.768 234 E HN 0.140 nan 8.360 nan 0.000 0.453 235 V N 1.624 121.204 119.914 -0.557 0.000 2.436 235 V HA -0.094 4.024 4.120 -0.002 0.000 0.240 235 V C 2.579 178.481 176.094 -0.320 0.000 1.040 235 V CA 0.679 62.753 62.300 -0.376 0.000 1.052 235 V CB -0.514 31.091 31.823 -0.363 0.000 0.707 235 V HN 0.142 nan 8.190 nan 0.000 0.469 236 L N 0.337 121.194 121.223 -0.611 0.000 2.021 236 L HA -0.178 4.161 4.340 -0.002 0.000 0.215 236 L C -0.080 176.749 176.870 -0.069 0.000 1.074 236 L CA 2.071 56.724 54.840 -0.311 0.000 0.760 236 L CB -1.858 39.979 42.059 -0.369 0.000 0.889 236 L HN 0.369 nan 8.230 nan 0.000 0.433 237 P HA -0.173 nan 4.420 nan 0.000 0.221 237 P C 1.129 178.323 177.300 -0.176 0.000 1.145 237 P CA 1.343 64.375 63.100 -0.113 0.000 0.795 237 P CB -0.006 31.617 31.700 -0.129 0.000 0.775 238 K N -2.218 118.034 120.400 -0.247 0.000 2.296 238 K HA -0.058 4.261 4.320 -0.002 0.000 0.200 238 K C 1.263 177.415 176.600 -0.747 0.000 1.048 238 K CA 1.126 57.133 56.287 -0.467 0.000 0.966 238 K CB -0.196 31.965 32.500 -0.566 0.000 0.754 238 K HN 0.284 nan 8.250 nan 0.000 0.466 239 Y N -1.434 118.602 120.300 -0.440 0.000 2.581 239 Y HA 0.239 4.788 4.550 -0.002 0.000 0.271 239 Y C 0.256 175.628 175.900 -0.880 0.000 1.100 239 Y CA -0.505 57.138 58.100 -0.761 0.000 1.281 239 Y CB 0.644 38.406 38.460 -1.164 0.000 1.237 239 Y HN -0.196 nan 8.280 nan 0.000 0.514 240 F N -0.659 119.336 119.950 0.075 0.000 2.577 240 F HA 0.449 4.974 4.527 -0.004 0.000 0.318 240 F C 0.811 176.590 175.800 -0.036 0.000 1.065 240 F CA -1.607 56.425 58.000 0.052 0.000 0.929 240 F CB 1.657 40.731 39.000 0.122 0.000 1.237 240 F HN -0.420 nan 8.300 nan 0.000 0.468 241 K N -0.325 120.127 120.400 0.087 0.000 2.366 241 K HA -0.012 4.307 4.320 -0.002 0.000 0.198 241 K C 1.024 177.524 176.600 -0.167 0.000 1.044 241 K CA 0.994 57.220 56.287 -0.102 0.000 0.973 241 K CB -0.091 32.285 32.500 -0.206 0.000 0.767 241 K HN 0.663 nan 8.250 nan 0.000 0.475 242 H N -0.716 118.416 119.070 0.103 0.000 2.399 242 H HA 0.086 4.640 4.556 -0.003 0.000 0.300 242 H C 0.707 176.063 175.328 0.045 0.000 1.048 242 H CA 1.004 57.082 56.048 0.051 0.000 1.370 242 H CB 0.495 30.271 29.762 0.023 0.000 1.428 242 H HN 0.025 nan 8.280 nan 0.000 0.534 243 S N 0.272 116.092 115.700 0.201 0.000 3.358 243 S HA -0.270 4.199 4.470 -0.002 0.000 0.309 243 S C -0.058 174.572 174.600 0.051 0.000 1.247 243 S CA 0.870 59.138 58.200 0.112 0.000 0.961 243 S CB -2.619 60.598 63.200 0.028 0.000 1.074 243 S HN 0.781 nan 8.310 nan 0.000 0.625 244 N N -0.498 118.251 118.700 0.081 0.000 2.430 244 N HA 0.713 5.452 4.740 -0.002 0.000 0.298 244 N C 0.273 175.874 175.510 0.151 0.000 1.130 244 N CA -1.156 51.947 53.050 0.088 0.000 0.894 244 N CB 0.242 38.770 38.487 0.068 0.000 1.209 244 N HN -0.112 nan 8.380 nan 0.000 0.503 245 F N 0.850 120.792 119.950 -0.014 0.000 2.134 245 F HA -0.032 4.493 4.527 -0.003 0.000 0.299 245 F C 2.338 178.125 175.800 -0.021 0.000 1.097 245 F CA 1.515 59.521 58.000 0.010 0.000 1.264 245 F CB -0.706 38.237 39.000 -0.095 0.000 1.001 245 F HN 0.770 nan 8.300 nan 0.000 0.479 246 A N -0.627 122.234 122.820 0.069 0.000 1.859 246 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 246 A C 2.452 179.953 177.584 -0.138 0.000 1.198 246 A CA 2.455 54.469 52.037 -0.039 0.000 0.629 246 A CB -1.352 17.641 19.000 -0.011 0.000 0.830 246 A HN 0.377 nan 8.150 nan 0.000 0.446 247 S N -1.059 114.562 115.700 -0.131 0.000 2.353 247 S HA -0.177 4.292 4.470 -0.002 0.000 0.222 247 S C 1.697 176.122 174.600 -0.293 0.000 1.035 247 S CA 1.597 59.669 58.200 -0.214 0.000 1.025 247 S CB -0.617 62.467 63.200 -0.193 0.000 0.902 247 S HN 0.580 nan 8.310 nan 0.000 0.440 248 F N 2.667 122.357 119.950 -0.433 0.000 2.065 248 F HA -0.188 4.337 4.527 -0.003 0.000 0.298 248 F C 2.245 177.696 175.800 -0.582 0.000 1.112 248 F CA 1.206 58.891 58.000 -0.526 0.000 1.212 248 F CB -0.864 37.914 39.000 -0.371 0.000 0.975 248 F HN -0.022 nan 8.300 nan 0.000 0.476 249 V N 0.662 120.172 119.914 -0.673 0.000 2.287 249 V HA -0.320 3.799 4.120 -0.002 0.000 0.248 249 V C 2.582 178.376 176.094 -0.501 0.000 1.053 249 V CA 2.247 64.138 62.300 -0.680 0.000 1.027 249 V CB -0.779 30.774 31.823 -0.449 0.000 0.646 249 V HN 0.271 nan 8.190 nan 0.000 0.447 250 R N -0.510 119.754 120.500 -0.393 0.000 2.112 250 R HA -0.228 4.111 4.340 -0.002 0.000 0.242 250 R C 2.565 178.572 176.300 -0.489 0.000 1.137 250 R CA 1.944 57.836 56.100 -0.345 0.000 0.944 250 R CB -0.369 29.756 30.300 -0.291 0.000 0.857 250 R HN 0.496 nan 8.270 nan 0.000 0.435 251 Q N 0.472 119.873 119.800 -0.666 0.000 2.061 251 Q HA -0.181 4.158 4.340 -0.002 0.000 0.204 251 Q C 2.317 177.802 176.000 -0.859 0.000 0.984 251 Q CA 1.479 56.713 55.803 -0.949 0.000 0.846 251 Q CB -0.434 27.382 28.738 -1.537 0.000 0.902 251 Q HN 0.404 nan 8.270 nan 0.000 0.421 252 L N 0.686 121.423 121.223 -0.810 0.000 1.990 252 L HA -0.223 4.116 4.340 -0.002 0.000 0.213 252 L C 1.213 177.920 176.870 -0.272 0.000 1.072 252 L CA 0.829 55.402 54.840 -0.445 0.000 0.755 252 L CB -0.548 41.042 42.059 -0.781 0.000 0.889 252 L HN 0.305 nan 8.230 nan 0.000 0.432 256 G N -0.973 107.860 108.800 0.055 0.000 2.232 256 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.226 256 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.226 256 G C -0.224 174.508 174.900 -0.281 0.000 0.996 256 G CA -0.353 44.709 45.100 -0.063 0.000 0.626 256 G HN 0.142 nan 8.290 nan 0.000 0.509 257 W N 1.369 122.529 121.300 -0.232 0.000 2.390 257 W HA 0.804 5.463 4.660 -0.002 0.000 0.312 257 W C 0.450 176.731 176.519 -0.396 0.000 1.123 257 W CA -0.390 56.863 57.345 -0.153 0.000 1.202 257 W CB 0.672 30.102 29.460 -0.050 0.000 1.251 257 W HN 0.249 nan 8.180 nan 0.000 0.511 258 H N 0.270 119.584 119.070 0.408 0.000 2.821 258 H HA 0.278 4.833 4.556 -0.002 0.000 0.373 258 H C -0.396 175.177 175.328 0.409 0.000 1.165 258 H CA -1.355 54.912 56.048 0.364 0.000 1.154 258 H CB 1.708 31.573 29.762 0.171 0.000 1.765 258 H HN 0.221 nan 8.280 nan 0.000 0.549 259 K N 1.840 122.505 120.400 0.442 0.000 2.448 259 K HA 0.176 4.495 4.320 -0.002 0.000 0.278 259 K C -0.367 176.233 176.600 -0.001 0.000 1.009 259 K CA -0.110 56.196 56.287 0.032 0.000 0.995 259 K CB 0.471 32.916 32.500 -0.091 0.000 0.917 259 K HN 0.321 nan 8.250 nan 0.000 0.481 274 S N -0.626 115.159 115.700 0.142 0.000 2.470 274 S HA 0.156 4.625 4.470 -0.002 0.000 0.222 274 S C 0.832 175.559 174.600 0.211 0.000 1.024 274 S CA 0.030 58.326 58.200 0.161 0.000 0.931 274 S CB 0.107 63.357 63.200 0.083 0.000 0.791 274 S HN 0.275 nan 8.310 nan 0.000 0.513 275 R N 0.286 120.872 120.500 0.143 0.000 2.295 275 R HA 0.351 4.690 4.340 -0.002 0.000 0.324 275 R C -2.041 174.302 176.300 0.070 0.000 0.968 275 R CA -0.591 55.582 56.100 0.121 0.000 0.837 275 R CB 0.591 30.908 30.300 0.030 0.000 1.133 275 R HN 0.249 nan 8.270 nan 0.000 0.450 276 W N 2.395 123.656 121.300 -0.065 0.000 2.666 276 W HA 0.388 5.048 4.660 -0.000 0.000 0.334 276 W C -0.415 175.937 176.519 -0.279 0.000 1.051 276 W CA -0.508 56.736 57.345 -0.168 0.000 1.224 276 W CB 1.793 31.263 29.460 0.017 0.000 1.405 276 W HN 0.480 nan 8.180 nan 0.000 0.513 277 E N 2.390 122.397 120.200 -0.321 0.000 2.260 277 E HA 0.450 4.799 4.350 -0.002 0.000 0.266 277 E C -1.750 174.652 176.600 -0.330 0.000 0.887 277 E CA -0.621 55.664 56.400 -0.192 0.000 0.777 277 E CB 1.180 30.843 29.700 -0.061 0.000 1.205 277 E HN 0.228 nan 8.360 nan 0.000 0.414 278 F N 2.207 122.315 119.950 0.264 0.000 2.458 278 F HA 0.420 4.946 4.527 -0.002 0.000 0.336 278 F C 0.550 176.650 175.800 0.500 0.000 1.114 278 F CA -0.793 57.419 58.000 0.353 0.000 0.987 278 F CB 1.577 40.778 39.000 0.335 0.000 1.130 278 F HN 0.223 nan 8.300 nan 0.000 0.458 279 E N 2.273 122.801 120.200 0.547 0.000 2.227 279 E HA 0.276 4.625 4.350 -0.002 0.000 0.268 279 E C -1.013 175.644 176.600 0.096 0.000 0.907 279 E CA -0.628 55.991 56.400 0.365 0.000 0.786 279 E CB 2.096 31.914 29.700 0.196 0.000 1.191 279 E HN 0.790 nan 8.360 nan 0.000 0.411 280 N N 0.000 118.485 118.700 -0.359 0.000 1.763 280 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 280 N CA 0.000 52.577 53.050 -0.788 0.000 0.885 280 N CB 0.000 37.836 38.487 -1.085 0.000 1.341 280 N HN 0.000 nan 8.380 nan 0.000 0.667