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 2hts_1_A DATA FIRST_RESID 194 DATA SEQUENCE ARPAFVNKLW SMVNDKSNEK FIHWSTSGES IVVPNRERFV QEVLPKYFKH DATA SEQUENCE SNFASFVRQL NMYGWHKVQD VKSGSXXXXN DSRWEFENER HA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 194 A C 0.000 177.597 177.584 0.022 0.000 1.274 194 A CA 0.000 52.047 52.037 0.018 0.000 0.836 194 A CB 0.000 19.011 19.000 0.018 0.000 0.831 195 R N 0.602 121.106 120.500 0.006 0.000 2.522 195 R HA 0.379 4.719 4.340 -0.000 0.000 0.284 195 R C -2.285 174.026 176.300 0.019 0.000 1.032 195 R CA -0.697 55.401 56.100 -0.004 0.000 1.049 195 R CB -0.047 30.229 30.300 -0.041 0.000 0.956 195 R HN 0.465 nan 8.270 nan 0.000 0.422 196 P HA -0.024 nan 4.420 nan 0.000 0.267 196 P C -0.283 177.059 177.300 0.070 0.000 1.200 196 P CA 0.168 63.318 63.100 0.083 0.000 0.772 196 P CB 0.888 32.667 31.700 0.132 0.000 0.855 197 A N 2.407 125.294 122.820 0.112 0.000 1.940 197 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 197 A C 1.883 179.551 177.584 0.141 0.000 1.176 197 A CA 1.420 53.522 52.037 0.109 0.000 0.631 197 A CB -1.593 17.483 19.000 0.127 0.000 0.814 197 A HN 0.628 nan 8.150 nan 0.000 0.446 198 F N 0.881 120.884 119.950 0.088 0.000 2.095 198 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 198 F C 2.204 178.009 175.800 0.008 0.000 1.104 198 F CA 2.073 60.153 58.000 0.132 0.000 1.232 198 F CB -0.387 38.671 39.000 0.096 0.000 0.987 198 F HN 0.030 nan 8.300 nan 0.000 0.475 199 V N 0.914 120.724 119.914 -0.174 0.000 2.343 199 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 199 V C 2.256 178.256 176.094 -0.157 0.000 1.051 199 V CA 2.033 64.163 62.300 -0.283 0.000 1.036 199 V CB -0.943 30.714 31.823 -0.277 0.000 0.654 199 V HN 0.365 nan 8.190 nan 0.000 0.451 200 N N 0.541 119.194 118.700 -0.079 0.000 2.069 200 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 200 N C 1.846 177.344 175.510 -0.021 0.000 1.031 200 N CA 1.507 54.556 53.050 -0.002 0.000 0.852 200 N CB -0.280 38.213 38.487 0.010 0.000 1.018 200 N HN 0.535 nan 8.380 nan 0.000 0.423 201 K N 0.353 120.677 120.400 -0.126 0.000 2.057 201 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 201 K C 1.982 178.378 176.600 -0.341 0.000 1.050 201 K CA 0.571 56.726 56.287 -0.219 0.000 0.935 201 K CB -0.267 32.045 32.500 -0.313 0.000 0.715 201 K HN 0.024 nan 8.250 nan 0.000 0.439 202 L N 1.012 121.990 121.223 -0.407 0.000 2.017 202 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 202 L C 2.031 178.774 176.870 -0.212 0.000 1.073 202 L CA 1.641 56.240 54.840 -0.403 0.000 0.745 202 L CB -0.567 41.123 42.059 -0.614 0.000 0.894 202 L HN 0.402 nan 8.230 nan 0.000 0.432 203 W N -0.519 120.627 121.300 -0.256 0.000 2.358 203 W HA -0.250 4.410 4.660 0.000 0.000 0.303 203 W C 2.514 178.983 176.519 -0.083 0.000 1.208 203 W CA 1.588 58.871 57.345 -0.105 0.000 1.274 203 W CB -0.295 29.146 29.460 -0.033 0.000 1.138 203 W HN 0.411 nan 8.180 nan 0.000 0.515 204 S N 1.111 116.775 115.700 -0.061 0.000 2.355 204 S HA -0.279 4.191 4.470 -0.000 0.000 0.222 204 S C 2.108 176.586 174.600 -0.203 0.000 1.031 204 S CA 2.184 60.314 58.200 -0.116 0.000 0.993 204 S CB -0.633 62.574 63.200 0.013 0.000 0.859 204 S HN 0.428 nan 8.310 nan 0.000 0.453 205 M N 0.215 119.571 119.600 -0.408 0.000 2.132 205 M HA 0.080 4.560 4.480 -0.000 0.000 0.263 205 M C 2.066 178.221 176.300 -0.243 0.000 1.065 205 M CA 1.721 56.740 55.300 -0.467 0.000 1.122 205 M CB -0.783 31.243 32.600 -0.958 0.000 1.365 205 M HN 0.151 nan 8.290 nan 0.000 0.411 206 V N 1.847 121.577 119.914 -0.306 0.000 2.626 206 V HA -0.172 3.948 4.120 -0.000 0.000 0.252 206 V C 1.557 177.516 176.094 -0.225 0.000 1.067 206 V CA 1.952 64.046 62.300 -0.342 0.000 1.081 206 V CB -0.710 30.716 31.823 -0.662 0.000 0.686 206 V HN 0.615 nan 8.190 nan 0.000 0.468 207 N N -0.059 118.490 118.700 -0.253 0.000 2.353 207 N HA 0.033 4.773 4.740 -0.000 0.000 0.185 207 N C 0.396 175.842 175.510 -0.107 0.000 1.098 207 N CA 0.262 53.191 53.050 -0.203 0.000 0.872 207 N CB -0.083 38.125 38.487 -0.465 0.000 0.970 207 N HN 0.472 nan 8.380 nan 0.000 0.467 208 D N 1.194 121.553 120.400 -0.068 0.000 2.339 208 D HA 0.100 4.740 4.640 -0.000 0.000 0.241 208 D C 0.695 177.014 176.300 0.032 0.000 1.183 208 D CA -0.073 53.927 54.000 -0.000 0.000 0.859 208 D CB 0.853 41.686 40.800 0.055 0.000 1.067 208 D HN -0.022 nan 8.370 nan 0.000 0.484 209 K N 1.141 121.556 120.400 0.024 0.000 2.286 209 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 209 K C 1.822 178.451 176.600 0.048 0.000 1.045 209 K CA 1.214 57.520 56.287 0.031 0.000 0.935 209 K CB 0.036 32.545 32.500 0.015 0.000 0.737 209 K HN 0.388 nan 8.250 nan 0.000 0.460 210 S N 0.774 116.512 115.700 0.063 0.000 2.507 210 S HA -0.040 4.430 4.470 -0.000 0.000 0.235 210 S C 1.266 175.963 174.600 0.163 0.000 0.988 210 S CA 0.744 58.996 58.200 0.088 0.000 0.944 210 S CB -0.077 63.167 63.200 0.074 0.000 0.762 210 S HN 0.241 nan 8.310 nan 0.000 0.526 211 N N 1.238 120.043 118.700 0.176 0.000 2.236 211 N HA 0.094 4.834 4.740 -0.000 0.000 0.196 211 N C 1.358 177.010 175.510 0.236 0.000 1.114 211 N CA 0.286 53.513 53.050 0.295 0.000 0.859 211 N CB -0.157 38.477 38.487 0.245 0.000 0.982 211 N HN 0.661 nan 8.380 nan 0.000 0.493 212 E N 2.094 122.363 120.200 0.115 0.000 2.136 212 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 212 E C 1.068 177.699 176.600 0.051 0.000 1.019 212 E CA 1.394 57.843 56.400 0.082 0.000 0.819 212 E CB 0.148 29.852 29.700 0.006 0.000 0.739 212 E HN 0.285 nan 8.360 nan 0.000 0.458 213 K N -0.932 119.346 120.400 -0.204 0.000 2.148 213 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 213 K C 1.842 178.198 176.600 -0.406 0.000 1.050 213 K CA 1.534 57.545 56.287 -0.461 0.000 0.942 213 K CB -0.079 31.799 32.500 -1.036 0.000 0.724 213 K HN 0.197 nan 8.250 nan 0.000 0.446 214 F N -0.408 119.637 119.950 0.158 0.000 2.582 214 F HA 0.302 4.829 4.527 -0.000 0.000 0.290 214 F C 0.822 176.706 175.800 0.139 0.000 1.115 214 F CA -0.171 57.935 58.000 0.175 0.000 1.445 214 F CB 0.537 39.661 39.000 0.207 0.000 1.126 214 F HN -0.150 nan 8.300 nan 0.000 0.574 215 I N 0.594 121.305 120.570 0.234 0.000 2.710 215 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 215 I C -1.554 174.540 176.117 -0.038 0.000 1.318 215 I CA -0.506 60.774 61.300 -0.033 0.000 1.045 215 I CB 1.584 39.569 38.000 -0.024 0.000 1.307 215 I HN 0.145 nan 8.210 nan 0.000 0.424 216 H N 2.697 121.732 119.070 -0.058 0.000 3.042 216 H HA 0.252 4.808 4.556 -0.000 0.000 0.346 216 H C -2.031 173.272 175.328 -0.041 0.000 1.294 216 H CA -0.968 55.048 56.048 -0.052 0.000 1.141 216 H CB 0.533 30.310 29.762 0.025 0.000 1.872 216 H HN 0.601 nan 8.280 nan 0.000 0.541 217 W N 2.316 123.712 121.300 0.160 0.000 2.170 217 W HA 0.258 4.918 4.660 -0.000 0.000 0.336 217 W C 0.970 177.618 176.519 0.215 0.000 1.283 217 W CA 0.145 57.568 57.345 0.130 0.000 1.224 217 W CB 0.907 30.422 29.460 0.091 0.000 1.132 217 W HN 0.670 nan 8.180 nan 0.000 0.571 218 S N -0.181 115.807 115.700 0.481 0.000 2.580 218 S HA -0.030 4.440 4.470 -0.000 0.000 0.266 218 S C 1.325 176.085 174.600 0.267 0.000 1.354 218 S CA 0.041 58.444 58.200 0.338 0.000 1.008 218 S CB 0.947 64.309 63.200 0.270 0.000 0.898 218 S HN 0.659 nan 8.310 nan 0.000 0.555 219 T N -1.463 113.193 114.554 0.171 0.000 2.881 219 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 219 T C 1.867 176.619 174.700 0.087 0.000 1.068 219 T CA 1.331 63.494 62.100 0.105 0.000 1.131 219 T CB -1.104 67.801 68.868 0.062 0.000 0.871 219 T HN 0.877 nan 8.240 nan 0.000 0.479 220 S N 0.907 116.669 115.700 0.104 0.000 2.453 220 S HA 0.315 4.785 4.470 -0.000 0.000 0.231 220 S C 2.057 176.690 174.600 0.054 0.000 1.005 220 S CA 0.639 58.885 58.200 0.076 0.000 0.949 220 S CB -0.955 62.298 63.200 0.088 0.000 0.774 220 S HN 1.405 nan 8.310 nan 0.000 0.510 221 G N 0.782 109.636 108.800 0.089 0.000 2.143 221 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.249 221 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.249 221 G C 0.445 175.359 174.900 0.024 0.000 0.981 221 G CA 0.487 45.558 45.100 -0.048 0.000 0.665 221 G HN 0.599 nan 8.290 nan 0.000 0.528 222 E N -0.335 120.006 120.200 0.234 0.000 2.251 222 E HA 0.225 4.575 4.350 -0.000 0.000 0.194 222 E C 1.388 178.323 176.600 0.558 0.000 0.964 222 E CA 0.816 57.406 56.400 0.316 0.000 0.868 222 E CB 0.340 30.166 29.700 0.209 0.000 0.828 222 E HN 0.658 nan 8.360 nan 0.000 0.481 223 S N 0.018 116.051 115.700 0.554 0.000 2.638 223 S HA 0.575 5.045 4.470 -0.000 0.000 0.302 223 S C -0.365 174.484 174.600 0.414 0.000 1.096 223 S CA -0.915 57.613 58.200 0.548 0.000 0.953 223 S CB 1.588 65.004 63.200 0.360 0.000 1.107 223 S HN 0.027 nan 8.310 nan 0.000 0.503 224 I N 1.816 122.478 120.570 0.154 0.000 2.339 224 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 224 I C -1.054 175.055 176.117 -0.012 0.000 0.994 224 I CA -0.943 60.249 61.300 -0.180 0.000 1.191 224 I CB 1.732 39.392 38.000 -0.566 0.000 1.343 224 I HN 0.385 nan 8.210 nan 0.000 0.458 225 V N 7.384 127.215 119.914 -0.138 0.000 2.417 225 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 225 V C -0.037 175.885 176.094 -0.287 0.000 1.024 225 V CA -0.660 61.531 62.300 -0.181 0.000 0.861 225 V CB 1.955 33.650 31.823 -0.214 0.000 0.985 225 V HN 0.393 nan 8.190 nan 0.000 0.436 226 V N 7.876 127.735 119.914 -0.091 0.000 2.284 226 V HA 0.248 4.368 4.120 -0.000 0.000 0.274 226 V C -1.597 174.513 176.094 0.027 0.000 1.023 226 V CA -1.295 60.965 62.300 -0.066 0.000 0.808 226 V CB 1.463 33.270 31.823 -0.027 0.000 1.035 226 V HN 0.735 nan 8.190 nan 0.000 0.445 227 P HA -0.111 nan 4.420 nan 0.000 0.218 227 P C 0.440 177.797 177.300 0.095 0.000 1.148 227 P CA 1.227 64.366 63.100 0.066 0.000 0.822 227 P CB 0.253 32.008 31.700 0.092 0.000 0.784 228 N N -1.492 117.277 118.700 0.116 0.000 2.549 228 N HA 0.082 4.822 4.740 -0.000 0.000 0.290 228 N C 0.665 176.217 175.510 0.070 0.000 1.122 228 N CA -0.411 52.702 53.050 0.106 0.000 0.885 228 N CB 1.160 39.712 38.487 0.109 0.000 1.455 228 N HN -0.269 nan 8.380 nan 0.000 0.521 229 R N 2.688 123.163 120.500 -0.042 0.000 2.096 229 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 229 R C 0.617 176.777 176.300 -0.234 0.000 1.139 229 R CA 2.118 57.996 56.100 -0.370 0.000 0.952 229 R CB 0.199 30.088 30.300 -0.684 0.000 0.854 229 R HN 0.527 nan 8.270 nan 0.000 0.436 230 E N 0.036 120.163 120.200 -0.121 0.000 2.058 230 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 230 E C 2.183 178.761 176.600 -0.037 0.000 0.997 230 E CA 1.565 57.919 56.400 -0.077 0.000 0.801 230 E CB -0.100 29.578 29.700 -0.036 0.000 0.746 230 E HN 0.350 nan 8.360 nan 0.000 0.450 231 R N -0.663 119.864 120.500 0.046 0.000 2.075 231 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 231 R C 2.258 178.533 176.300 -0.041 0.000 1.126 231 R CA 1.232 57.382 56.100 0.083 0.000 0.963 231 R CB -0.429 30.068 30.300 0.329 0.000 0.858 231 R HN 0.196 nan 8.270 nan 0.000 0.435 232 F N 1.160 121.073 119.950 -0.061 0.000 2.102 232 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 232 F C 2.011 177.696 175.800 -0.193 0.000 1.105 232 F CA 1.347 59.275 58.000 -0.121 0.000 1.239 232 F CB -0.387 38.581 39.000 -0.053 0.000 0.991 232 F HN -0.284 nan 8.300 nan 0.000 0.474 233 V N 0.404 120.170 119.914 -0.247 0.000 2.407 233 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 233 V C 2.416 178.332 176.094 -0.296 0.000 1.055 233 V CA 2.318 64.446 62.300 -0.285 0.000 1.049 233 V CB -0.775 30.978 31.823 -0.116 0.000 0.662 233 V HN 0.492 nan 8.190 nan 0.000 0.455 234 Q N -0.787 118.862 119.800 -0.252 0.000 2.096 234 Q HA -0.144 4.196 4.340 -0.000 0.000 0.197 234 Q C 2.079 177.895 176.000 -0.307 0.000 0.964 234 Q CA 1.255 56.923 55.803 -0.224 0.000 0.838 234 Q CB 0.199 28.845 28.738 -0.153 0.000 0.906 234 Q HN 0.607 nan 8.270 nan 0.000 0.444 235 E N -1.030 118.886 120.200 -0.473 0.000 2.389 235 E HA 0.021 4.371 4.350 -0.000 0.000 0.199 235 E C 1.726 177.980 176.600 -0.577 0.000 0.978 235 E CA 0.407 56.454 56.400 -0.588 0.000 0.912 235 E CB 0.826 29.939 29.700 -0.979 0.000 0.907 235 E HN 0.183 nan 8.360 nan 0.000 0.494 236 V N 0.706 120.236 119.914 -0.640 0.000 2.806 236 V HA -0.030 4.090 4.120 -0.000 0.000 0.239 236 V C 2.145 178.021 176.094 -0.364 0.000 1.113 236 V CA 0.238 62.260 62.300 -0.464 0.000 1.137 236 V CB -0.223 31.324 31.823 -0.459 0.000 0.865 236 V HN 0.082 nan 8.190 nan 0.000 0.482 237 L N 1.201 122.021 121.223 -0.671 0.000 2.021 237 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 237 L C -0.285 176.560 176.870 -0.042 0.000 1.074 237 L CA 2.689 57.331 54.840 -0.329 0.000 0.760 237 L CB -1.671 40.134 42.059 -0.423 0.000 0.889 237 L HN 0.260 nan 8.230 nan 0.000 0.433 238 P HA -0.174 nan 4.420 nan 0.000 0.219 238 P C 1.351 178.541 177.300 -0.183 0.000 1.146 238 P CA 1.452 64.474 63.100 -0.131 0.000 0.808 238 P CB -0.005 31.595 31.700 -0.166 0.000 0.779 239 K N -2.046 118.198 120.400 -0.259 0.000 2.211 239 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 239 K C 1.268 177.437 176.600 -0.719 0.000 1.050 239 K CA 1.287 57.276 56.287 -0.496 0.000 0.945 239 K CB -0.232 31.879 32.500 -0.649 0.000 0.732 239 K HN 0.307 nan 8.250 nan 0.000 0.451 240 Y N -1.912 118.227 120.300 -0.268 0.000 2.535 240 Y HA 0.225 4.775 4.550 -0.000 0.000 0.264 240 Y C 0.004 175.456 175.900 -0.747 0.000 1.087 240 Y CA -0.502 57.287 58.100 -0.518 0.000 1.285 240 Y CB 0.770 38.842 38.460 -0.647 0.000 1.200 240 Y HN -0.194 nan 8.280 nan 0.000 0.514 241 F N 0.343 120.327 119.950 0.057 0.000 2.539 241 F HA 0.388 4.915 4.527 -0.000 0.000 0.328 241 F C 0.964 176.725 175.800 -0.064 0.000 1.148 241 F CA -1.534 56.488 58.000 0.037 0.000 0.940 241 F CB 1.600 40.659 39.000 0.097 0.000 1.194 241 F HN -0.308 nan 8.300 nan 0.000 0.438 242 K N 1.314 121.720 120.400 0.010 0.000 2.015 242 K HA -0.178 4.142 4.320 -0.000 0.000 0.216 242 K C -0.343 176.008 176.600 -0.415 0.000 1.052 242 K CA 1.800 57.944 56.287 -0.239 0.000 0.937 242 K CB -0.101 32.249 32.500 -0.251 0.000 0.719 242 K HN 0.724 nan 8.250 nan 0.000 0.446 243 H N -0.885 118.240 119.070 0.091 0.000 2.854 243 H HA 0.297 4.853 4.556 -0.000 0.000 0.275 243 H C -1.097 174.275 175.328 0.072 0.000 1.198 243 H CA -0.574 55.510 56.048 0.061 0.000 1.489 243 H CB 1.755 31.541 29.762 0.040 0.000 1.519 243 H HN 0.001 nan 8.280 nan 0.000 0.503 244 S N 2.220 118.007 115.700 0.144 0.000 2.911 244 S HA 0.657 5.127 4.470 -0.000 0.000 0.319 244 S C -1.200 173.429 174.600 0.049 0.000 1.154 244 S CA -0.731 57.515 58.200 0.076 0.000 0.857 244 S CB 1.183 64.395 63.200 0.019 0.000 1.279 244 S HN 0.844 nan 8.310 nan 0.000 0.593 245 N N -0.957 117.759 118.700 0.026 0.000 3.046 245 N HA 0.335 5.075 4.740 -0.000 0.000 0.243 245 N C -0.283 175.296 175.510 0.114 0.000 1.452 245 N CA -0.759 52.328 53.050 0.062 0.000 0.882 245 N CB -0.248 38.273 38.487 0.057 0.000 1.425 245 N HN 0.352 nan 8.380 nan 0.000 0.517 246 F N 0.594 120.532 119.950 -0.020 0.000 2.134 246 F HA 0.073 4.600 4.527 0.000 0.000 0.299 246 F C 2.294 178.090 175.800 -0.007 0.000 1.097 246 F CA 2.025 60.023 58.000 -0.002 0.000 1.264 246 F CB -0.553 38.391 39.000 -0.093 0.000 1.001 246 F HN 0.770 nan 8.300 nan 0.000 0.479 247 A N -1.095 121.755 122.820 0.050 0.000 1.908 247 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 247 A C 2.431 179.950 177.584 -0.109 0.000 1.181 247 A CA 2.086 54.101 52.037 -0.038 0.000 0.627 247 A CB -1.239 17.773 19.000 0.019 0.000 0.818 247 A HN 0.373 nan 8.150 nan 0.000 0.445 248 S N -1.457 114.193 115.700 -0.083 0.000 2.368 248 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 248 S C 1.647 176.110 174.600 -0.228 0.000 1.030 248 S CA 1.395 59.512 58.200 -0.138 0.000 0.999 248 S CB -0.469 62.667 63.200 -0.107 0.000 0.844 248 S HN 0.619 nan 8.310 nan 0.000 0.459 249 F N 2.269 121.997 119.950 -0.368 0.000 2.102 249 F HA -0.117 4.410 4.527 0.000 0.000 0.298 249 F C 2.095 177.604 175.800 -0.484 0.000 1.105 249 F CA 1.134 58.889 58.000 -0.409 0.000 1.239 249 F CB -0.520 38.291 39.000 -0.315 0.000 0.991 249 F HN -0.034 nan 8.300 nan 0.000 0.474 250 V N 0.870 120.443 119.914 -0.568 0.000 2.515 250 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 250 V C 2.582 178.441 176.094 -0.392 0.000 1.058 250 V CA 2.046 64.012 62.300 -0.556 0.000 1.064 250 V CB -0.780 30.810 31.823 -0.388 0.000 0.675 250 V HN 0.308 nan 8.190 nan 0.000 0.461 251 R N -0.406 119.898 120.500 -0.326 0.000 2.073 251 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 251 R C 2.463 178.545 176.300 -0.363 0.000 1.134 251 R CA 1.523 57.466 56.100 -0.261 0.000 0.952 251 R CB -0.149 30.028 30.300 -0.206 0.000 0.850 251 R HN 0.455 nan 8.270 nan 0.000 0.433 252 Q N 0.527 119.987 119.800 -0.567 0.000 2.050 252 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 252 Q C 2.313 177.959 176.000 -0.590 0.000 0.980 252 Q CA 1.285 56.602 55.803 -0.811 0.000 0.840 252 Q CB -0.229 27.455 28.738 -1.756 0.000 0.898 252 Q HN 0.413 nan 8.270 nan 0.000 0.424 253 L N 0.674 121.538 121.223 -0.599 0.000 2.042 253 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 253 L C 2.005 178.823 176.870 -0.086 0.000 1.076 253 L CA 1.379 56.050 54.840 -0.283 0.000 0.749 253 L CB -0.530 41.113 42.059 -0.693 0.000 0.893 253 L HN 0.340 nan 8.230 nan 0.000 0.432 254 N N -0.473 118.097 118.700 -0.217 0.000 2.149 254 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 254 N C 1.889 177.276 175.510 -0.207 0.000 1.019 254 N CA 1.158 54.069 53.050 -0.233 0.000 0.857 254 N CB -0.131 38.268 38.487 -0.147 0.000 0.997 254 N HN 0.332 nan 8.380 nan 0.000 0.426 255 M N -0.451 119.001 119.600 -0.246 0.000 2.296 255 M HA -0.133 4.347 4.480 -0.000 0.000 0.265 255 M C 0.579 176.578 176.300 -0.501 0.000 1.064 255 M CA 1.319 56.386 55.300 -0.388 0.000 1.109 255 M CB 0.018 32.287 32.600 -0.552 0.000 1.396 255 M HN 0.219 nan 8.290 nan 0.000 0.430 256 Y N -0.397 119.882 120.300 -0.035 0.000 2.532 256 Y HA 0.335 4.885 4.550 -0.000 0.000 0.283 256 Y C 1.511 177.340 175.900 -0.117 0.000 1.181 256 Y CA 0.282 58.394 58.100 0.019 0.000 1.256 256 Y CB -0.059 38.517 38.460 0.193 0.000 1.112 256 Y HN 0.409 nan 8.280 nan 0.000 0.521 257 G N -1.456 107.282 108.800 -0.104 0.000 2.175 257 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 257 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 257 G C -0.174 174.532 174.900 -0.323 0.000 0.982 257 G CA -0.451 44.531 45.100 -0.197 0.000 0.641 257 G HN 0.325 nan 8.290 nan 0.000 0.527 258 W N 1.418 122.622 121.300 -0.161 0.000 2.315 258 W HA 0.759 5.419 4.660 0.000 0.000 0.316 258 W C 0.682 177.034 176.519 -0.279 0.000 1.211 258 W CA -0.307 56.981 57.345 -0.095 0.000 1.201 258 W CB 0.701 30.099 29.460 -0.103 0.000 1.184 258 W HN 0.116 nan 8.180 nan 0.000 0.544 259 H N 1.628 121.016 119.070 0.530 0.000 2.894 259 H HA 0.194 4.750 4.556 -0.000 0.000 0.367 259 H C -0.980 174.585 175.328 0.394 0.000 1.144 259 H CA -1.226 55.080 56.048 0.431 0.000 1.180 259 H CB 2.317 32.207 29.762 0.213 0.000 1.758 259 H HN 0.311 nan 8.280 nan 0.000 0.541 260 K N 3.184 123.817 120.400 0.389 0.000 2.250 260 K HA 0.253 4.573 4.320 -0.000 0.000 0.280 260 K C -0.583 176.019 176.600 0.003 0.000 1.098 260 K CA -0.453 55.815 56.287 -0.031 0.000 0.916 260 K CB 0.320 32.636 32.500 -0.307 0.000 1.209 260 K HN 0.259 nan 8.250 nan 0.000 0.461 261 V N 4.817 124.735 119.914 0.007 0.000 2.540 261 V HA -0.045 4.075 4.120 -0.000 0.000 0.297 261 V C 0.480 176.527 176.094 -0.079 0.000 1.024 261 V CA 0.053 62.345 62.300 -0.013 0.000 1.105 261 V CB 1.035 32.856 31.823 -0.004 0.000 0.938 261 V HN 0.719 nan 8.190 nan 0.000 0.482 262 Q N 4.280 124.039 119.800 -0.068 0.000 2.553 262 Q HA 0.148 4.488 4.340 -0.000 0.000 0.221 262 Q C 0.210 176.170 176.000 -0.067 0.000 1.219 262 Q CA -0.164 55.587 55.803 -0.087 0.000 0.955 262 Q CB 0.478 29.178 28.738 -0.064 0.000 1.399 262 Q HN 0.953 nan 8.270 nan 0.000 0.551 263 D N -0.584 119.771 120.400 -0.074 0.000 2.424 263 D HA 0.095 4.735 4.640 -0.000 0.000 0.220 263 D C -0.123 176.146 176.300 -0.052 0.000 1.150 263 D CA -0.268 53.699 54.000 -0.054 0.000 0.831 263 D CB 0.466 41.238 40.800 -0.047 0.000 0.981 263 D HN 0.003 nan 8.370 nan 0.000 0.500 264 V N 0.524 120.402 119.914 -0.059 0.000 2.540 264 V HA 0.249 4.369 4.120 -0.000 0.000 0.302 264 V C 0.307 176.376 176.094 -0.041 0.000 1.035 264 V CA -1.167 61.103 62.300 -0.050 0.000 0.873 264 V CB 2.110 33.896 31.823 -0.062 0.000 0.992 264 V HN -0.057 nan 8.190 nan 0.000 0.428 265 K N 1.980 122.362 120.400 -0.030 0.000 2.414 265 K HA 0.234 4.554 4.320 -0.000 0.000 0.272 265 K C 0.380 176.967 176.600 -0.021 0.000 0.993 265 K CA -0.039 56.234 56.287 -0.023 0.000 0.964 265 K CB 0.404 32.894 32.500 -0.017 0.000 0.925 265 K HN 0.695 nan 8.250 nan 0.000 0.487 266 S N 1.110 116.801 115.700 -0.016 0.000 2.549 266 S HA 0.165 4.635 4.470 -0.000 0.000 0.286 266 S C 1.352 175.948 174.600 -0.008 0.000 1.314 266 S CA 0.519 58.713 58.200 -0.011 0.000 1.062 266 S CB 0.790 63.987 63.200 -0.005 0.000 0.865 266 S HN 0.911 nan 8.310 nan 0.000 0.498 267 G N 2.407 111.204 108.800 -0.006 0.000 2.377 267 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.250 267 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.250 267 G C 0.514 175.410 174.900 -0.006 0.000 1.039 267 G CA 0.561 45.659 45.100 -0.003 0.000 0.625 267 G HN 0.811 nan 8.290 nan 0.000 0.526 274 D N 0.018 120.410 120.400 -0.012 0.000 2.853 274 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 274 D C 0.215 176.596 176.300 0.135 0.000 1.076 274 D CA 2.117 56.125 54.000 0.012 0.000 1.019 274 D CB -1.543 39.293 40.800 0.060 0.000 1.115 274 D HN 0.295 nan 8.370 nan 0.000 0.409 275 S N -0.310 115.464 115.700 0.122 0.000 2.501 275 S HA 0.024 4.494 4.470 -0.000 0.000 0.220 275 S C 1.040 175.799 174.600 0.263 0.000 0.997 275 S CA 0.207 58.522 58.200 0.191 0.000 0.919 275 S CB 0.243 63.502 63.200 0.097 0.000 0.778 275 S HN 0.372 nan 8.310 nan 0.000 0.523 276 R N 0.387 120.963 120.500 0.127 0.000 2.254 276 R HA 0.199 4.539 4.340 -0.000 0.000 0.318 276 R C -1.963 174.343 176.300 0.010 0.000 1.031 276 R CA -0.328 55.832 56.100 0.100 0.000 0.905 276 R CB 0.468 30.772 30.300 0.007 0.000 1.050 276 R HN 0.135 nan 8.270 nan 0.000 0.456 277 W N 3.613 124.855 121.300 -0.097 0.000 2.499 277 W HA 0.280 4.940 4.660 -0.000 0.000 0.320 277 W C -0.507 175.775 176.519 -0.395 0.000 1.010 277 W CA -0.542 56.662 57.345 -0.235 0.000 1.267 277 W CB 1.437 30.868 29.460 -0.048 0.000 1.316 277 W HN 0.507 nan 8.180 nan 0.000 0.431 278 E N 3.075 123.076 120.200 -0.332 0.000 2.158 278 E HA 0.504 4.854 4.350 -0.000 0.000 0.271 278 E C -1.433 174.965 176.600 -0.335 0.000 0.911 278 E CA -0.668 55.596 56.400 -0.225 0.000 0.767 278 E CB 0.968 30.620 29.700 -0.079 0.000 1.120 278 E HN 0.172 nan 8.360 nan 0.000 0.405 279 F N 2.670 122.725 119.950 0.174 0.000 2.427 279 F HA 0.366 4.893 4.527 -0.000 0.000 0.346 279 F C 0.276 176.356 175.800 0.466 0.000 1.120 279 F CA -0.606 57.567 58.000 0.288 0.000 1.033 279 F CB 1.601 40.721 39.000 0.200 0.000 1.126 279 F HN 0.380 nan 8.300 nan 0.000 0.462 280 E N 1.385 121.954 120.200 0.615 0.000 2.212 280 E HA 0.282 4.632 4.350 -0.000 0.000 0.268 280 E C -1.188 175.613 176.600 0.335 0.000 0.902 280 E CA -1.122 55.562 56.400 0.473 0.000 0.779 280 E CB 2.150 32.013 29.700 0.271 0.000 1.172 280 E HN 0.513 nan 8.360 nan 0.000 0.409 281 N N 0.818 119.496 118.700 -0.038 0.000 2.498 281 N HA 0.037 4.777 4.740 -0.000 0.000 0.287 281 N C 0.421 175.891 175.510 -0.067 0.000 1.097 281 N CA -0.089 52.733 53.050 -0.381 0.000 0.973 281 N CB 0.890 38.769 38.487 -1.012 0.000 1.153 281 N HN 0.434 nan 8.380 nan 0.000 0.472 282 E N 1.190 121.393 120.200 0.003 0.000 2.110 282 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 282 E C -0.147 176.512 176.600 0.099 0.000 0.988 282 E CA 0.949 57.403 56.400 0.091 0.000 0.804 282 E CB 0.065 29.820 29.700 0.092 0.000 0.745 282 E HN 0.453 nan 8.360 nan 0.000 0.458 283 R N 2.494 122.958 120.500 -0.060 0.000 2.351 283 R HA 0.083 4.423 4.340 -0.000 0.000 0.318 283 R C 0.098 176.343 176.300 -0.092 0.000 1.055 283 R CA 0.071 56.075 56.100 -0.160 0.000 0.968 283 R CB 0.083 30.284 30.300 -0.165 0.000 0.974 283 R HN 0.281 nan 8.270 nan 0.000 0.439 284 H N 0.705 119.755 119.070 -0.035 0.000 2.651 284 H HA 0.660 5.216 4.556 -0.000 0.000 0.353 284 H C -0.220 175.100 175.328 -0.013 0.000 1.178 284 H CA -1.207 54.830 56.048 -0.018 0.000 1.224 284 H CB 0.987 30.744 29.762 -0.009 0.000 1.702 284 H HN 0.574 nan 8.280 nan 0.000 0.550 285 A N 0.000 122.881 122.820 0.101 0.000 2.254 285 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 285 A CA 0.000 52.064 52.037 0.044 0.000 0.836 285 A CB 0.000 19.024 19.000 0.039 0.000 0.831 285 A HN 0.000 nan 8.150 nan 0.000 0.486