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 3hts_1_B DATA FIRST_RESID 192 DATA SEQUENCE MARPAFVNKL WSMVNDKSNE KFIHWSTSGE SIVVPNRERF VQEVLPKYFK DATA SEQUENCE HSNFASFVRQ LNMYGWHKVQ XXXXXXXXXN NDSRWEFENE R 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 192 M HA 0.000 nan 4.480 nan 0.000 0.227 192 M C 0.000 176.272 176.300 -0.047 0.000 1.140 192 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 192 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 193 A N 0.191 122.982 122.820 -0.048 0.000 2.169 193 A HA 0.250 4.409 4.320 -0.268 0.000 0.210 193 A C 0.700 178.274 177.584 -0.016 0.000 1.168 193 A CA 0.255 52.276 52.037 -0.026 0.000 0.813 193 A CB 0.033 19.019 19.000 -0.023 0.000 0.861 193 A HN 0.621 nan 8.150 nan 0.000 0.481 194 R N 0.670 121.151 120.500 -0.031 0.000 2.738 194 R HA 0.300 4.479 4.340 -0.268 0.000 0.268 194 R C -2.517 173.778 176.300 -0.009 0.000 1.062 194 R CA -1.623 54.468 56.100 -0.015 0.000 1.158 194 R CB -0.620 29.660 30.300 -0.035 0.000 1.046 194 R HN 0.081 nan 8.270 nan 0.000 0.493 195 P HA -0.065 nan 4.420 nan 0.000 0.267 195 P C 0.112 177.388 177.300 -0.039 0.000 1.200 195 P CA 0.277 63.380 63.100 0.005 0.000 0.772 195 P CB 0.539 32.254 31.700 0.024 0.000 0.855 196 A N 2.810 125.638 122.820 0.013 0.000 1.917 196 A HA -0.258 3.901 4.320 -0.268 0.000 0.219 196 A C 1.935 179.514 177.584 -0.008 0.000 1.182 196 A CA 1.738 53.782 52.037 0.011 0.000 0.633 196 A CB -1.785 17.244 19.000 0.047 0.000 0.819 196 A HN 0.625 nan 8.150 nan 0.000 0.448 197 F N 0.678 120.555 119.950 -0.121 0.000 2.126 197 F HA -0.172 4.193 4.527 -0.270 0.000 0.299 197 F C 2.206 177.890 175.800 -0.193 0.000 1.096 197 F CA 2.056 59.991 58.000 -0.109 0.000 1.255 197 F CB -0.242 38.660 39.000 -0.163 0.000 0.997 197 F HN 0.032 nan 8.300 nan 0.000 0.479 198 V N 0.928 120.709 119.914 -0.223 0.000 2.407 198 V HA -0.312 3.647 4.120 -0.268 0.000 0.248 198 V C 2.180 178.224 176.094 -0.083 0.000 1.055 198 V CA 2.037 64.241 62.300 -0.159 0.000 1.049 198 V CB -0.856 30.901 31.823 -0.109 0.000 0.662 198 V HN 0.398 nan 8.190 nan 0.000 0.455 199 N N 0.370 119.025 118.700 -0.076 0.000 2.120 199 N HA -0.153 4.426 4.740 -0.268 0.000 0.188 199 N C 1.860 177.359 175.510 -0.018 0.000 1.024 199 N CA 1.295 54.340 53.050 -0.008 0.000 0.852 199 N CB -0.231 38.243 38.487 -0.021 0.000 1.003 199 N HN 0.512 nan 8.380 nan 0.000 0.424 200 K N 0.741 121.041 120.400 -0.167 0.000 2.032 200 K HA -0.127 4.032 4.320 -0.268 0.000 0.209 200 K C 2.016 178.395 176.600 -0.368 0.000 1.048 200 K CA 0.808 56.921 56.287 -0.289 0.000 0.927 200 K CB -0.334 31.912 32.500 -0.423 0.000 0.712 200 K HN 0.011 nan 8.250 nan 0.000 0.441 201 L N 1.059 122.047 121.223 -0.392 0.000 2.013 201 L HA -0.216 3.963 4.340 -0.268 0.000 0.212 201 L C 2.017 178.780 176.870 -0.177 0.000 1.073 201 L CA 1.724 56.364 54.840 -0.332 0.000 0.753 201 L CB -0.625 41.186 42.059 -0.413 0.000 0.890 201 L HN 0.434 nan 8.230 nan 0.000 0.432 202 W N -0.054 121.141 121.300 -0.175 0.000 2.335 202 W HA -0.256 4.237 4.660 -0.279 0.000 0.311 202 W C 2.293 178.790 176.519 -0.037 0.000 1.213 202 W CA 1.989 59.312 57.345 -0.036 0.000 1.274 202 W CB -0.532 28.941 29.460 0.020 0.000 1.148 202 W HN 0.275 nan 8.180 nan 0.000 0.498 203 S N 1.041 116.754 115.700 0.021 0.000 2.368 203 S HA -0.257 4.052 4.470 -0.268 0.000 0.225 203 S C 1.907 176.416 174.600 -0.153 0.000 1.030 203 S CA 1.750 59.938 58.200 -0.020 0.000 0.999 203 S CB -0.606 62.650 63.200 0.094 0.000 0.844 203 S HN 0.292 nan 8.310 nan 0.000 0.459 204 M N 0.994 120.383 119.600 -0.351 0.000 2.084 204 M HA -0.138 4.181 4.480 -0.268 0.000 0.259 204 M C 2.317 178.512 176.300 -0.174 0.000 1.072 204 M CA 1.957 57.047 55.300 -0.349 0.000 1.107 204 M CB -0.464 31.886 32.600 -0.417 0.000 1.299 204 M HN 0.378 nan 8.290 nan 0.000 0.413 205 V N -2.035 117.723 119.914 -0.260 0.000 3.141 205 V HA -0.123 3.836 4.120 -0.268 0.000 0.265 205 V C 0.779 176.766 176.094 -0.179 0.000 1.126 205 V CA 2.075 64.210 62.300 -0.275 0.000 1.141 205 V CB -1.012 30.457 31.823 -0.591 0.000 0.743 205 V HN 0.515 nan 8.190 nan 0.000 0.492 206 N N 0.217 118.752 118.700 -0.275 0.000 2.254 206 N HA 0.098 4.677 4.740 -0.268 0.000 0.190 206 N C 0.263 175.712 175.510 -0.101 0.000 1.107 206 N CA 0.294 53.195 53.050 -0.249 0.000 0.869 206 N CB 0.216 38.329 38.487 -0.622 0.000 0.983 206 N HN 0.485 nan 8.380 nan 0.000 0.487 207 D N 1.303 121.673 120.400 -0.049 0.000 2.365 207 D HA 0.057 4.536 4.640 -0.268 0.000 0.237 207 D C 0.747 177.072 176.300 0.041 0.000 1.190 207 D CA 0.020 54.035 54.000 0.026 0.000 0.867 207 D CB 0.770 41.623 40.800 0.088 0.000 1.050 207 D HN -0.038 nan 8.370 nan 0.000 0.491 208 K N 1.782 122.201 120.400 0.031 0.000 2.228 208 K HA -0.201 3.958 4.320 -0.268 0.000 0.205 208 K C 1.622 178.240 176.600 0.030 0.000 1.045 208 K CA 1.459 57.762 56.287 0.027 0.000 0.931 208 K CB 0.124 32.634 32.500 0.017 0.000 0.727 208 K HN 0.444 nan 8.250 nan 0.000 0.458 209 S N 0.164 115.893 115.700 0.049 0.000 2.507 209 S HA -0.042 4.266 4.470 -0.268 0.000 0.235 209 S C 1.171 175.833 174.600 0.103 0.000 0.988 209 S CA 0.779 59.015 58.200 0.060 0.000 0.944 209 S CB -0.079 63.160 63.200 0.066 0.000 0.762 209 S HN 0.300 nan 8.310 nan 0.000 0.526 210 N N 1.167 119.945 118.700 0.130 0.000 2.299 210 N HA 0.130 4.709 4.740 -0.268 0.000 0.187 210 N C 1.287 176.870 175.510 0.122 0.000 1.099 210 N CA 0.351 53.537 53.050 0.227 0.000 0.867 210 N CB -0.179 38.457 38.487 0.248 0.000 0.974 210 N HN 0.613 nan 8.380 nan 0.000 0.477 211 E N 1.620 121.841 120.200 0.036 0.000 2.164 211 E HA -0.264 3.925 4.350 -0.268 0.000 0.206 211 E C 1.690 178.276 176.600 -0.023 0.000 1.032 211 E CA 1.498 57.907 56.400 0.015 0.000 0.832 211 E CB 0.097 29.774 29.700 -0.038 0.000 0.742 211 E HN 0.245 nan 8.360 nan 0.000 0.460 212 K N -1.030 119.192 120.400 -0.297 0.000 2.366 212 K HA -0.089 4.070 4.320 -0.268 0.000 0.198 212 K C 0.983 177.365 176.600 -0.363 0.000 1.044 212 K CA 0.830 56.849 56.287 -0.446 0.000 0.973 212 K CB 0.146 32.172 32.500 -0.790 0.000 0.767 212 K HN 0.108 nan 8.250 nan 0.000 0.475 213 F N -0.020 120.055 119.950 0.208 0.000 2.602 213 F HA 0.333 4.699 4.527 -0.268 0.000 0.284 213 F C 0.750 176.655 175.800 0.175 0.000 1.111 213 F CA -0.345 57.790 58.000 0.224 0.000 1.405 213 F CB 0.522 39.683 39.000 0.269 0.000 1.121 213 F HN -0.149 nan 8.300 nan 0.000 0.603 214 I N 0.364 121.106 120.570 0.287 0.000 2.644 214 I HA 0.413 4.422 4.170 -0.268 0.000 0.291 214 I C -1.467 174.640 176.117 -0.017 0.000 1.180 214 I CA -0.518 60.778 61.300 -0.007 0.000 1.040 214 I CB 1.565 39.596 38.000 0.051 0.000 1.255 214 I HN 0.247 nan 8.210 nan 0.000 0.422 215 H N 2.713 121.751 119.070 -0.053 0.000 2.990 215 H HA 0.475 4.861 4.556 -0.283 0.000 0.336 215 H C -1.823 173.461 175.328 -0.073 0.000 1.306 215 H CA -1.057 54.960 56.048 -0.052 0.000 1.118 215 H CB 0.451 30.226 29.762 0.021 0.000 1.856 215 H HN 0.518 nan 8.280 nan 0.000 0.538 216 W N 1.296 122.687 121.300 0.151 0.000 2.093 216 W HA 0.359 5.071 4.660 0.088 0.000 0.352 216 W C 0.695 177.329 176.519 0.193 0.000 1.294 216 W CA 0.324 57.740 57.345 0.120 0.000 1.290 216 W CB 0.906 30.415 29.460 0.081 0.000 1.149 216 W HN 0.750 nan 8.180 nan 0.000 0.606 217 S N -0.471 115.522 115.700 0.487 0.000 2.617 217 S HA 0.127 4.436 4.470 -0.268 0.000 0.269 217 S C 1.302 176.058 174.600 0.260 0.000 1.292 217 S CA -0.081 58.315 58.200 0.326 0.000 1.010 217 S CB 1.246 64.602 63.200 0.260 0.000 0.944 217 S HN 0.676 nan 8.310 nan 0.000 0.536 218 T N 0.177 114.838 114.554 0.178 0.000 2.592 218 T HA -0.240 3.949 4.350 -0.268 0.000 0.267 218 T C 1.652 176.407 174.700 0.092 0.000 1.060 218 T CA 2.018 64.185 62.100 0.112 0.000 1.167 218 T CB -1.824 67.091 68.868 0.077 0.000 0.863 218 T HN 1.112 nan 8.240 nan 0.000 0.431 219 S N 1.144 116.900 115.700 0.094 0.000 2.881 219 S HA 0.390 4.699 4.470 -0.268 0.000 0.228 219 S C 1.630 176.272 174.600 0.070 0.000 0.965 219 S CA 0.202 58.443 58.200 0.069 0.000 0.998 219 S CB -1.186 62.056 63.200 0.069 0.000 0.795 219 S HN 1.406 nan 8.310 nan 0.000 0.518 220 G N 1.305 110.160 108.800 0.091 0.000 2.416 220 G HA2 -0.310 3.488 3.960 -0.268 0.000 0.301 220 G HA3 -0.310 3.488 3.960 -0.268 0.000 0.301 220 G C 0.499 175.455 174.900 0.093 0.000 0.985 220 G CA 0.856 45.974 45.100 0.030 0.000 0.934 220 G HN 0.663 nan 8.290 nan 0.000 0.513 221 E N -0.598 119.741 120.200 0.233 0.000 2.099 221 E HA 0.146 4.335 4.350 -0.268 0.000 0.191 221 E C 1.829 178.689 176.600 0.432 0.000 0.962 221 E CA 1.091 57.643 56.400 0.253 0.000 0.826 221 E CB 0.126 29.934 29.700 0.181 0.000 0.788 221 E HN 0.685 nan 8.360 nan 0.000 0.461 222 S N -0.403 115.598 115.700 0.501 0.000 3.132 222 S HA 0.558 4.867 4.470 -0.268 0.000 0.322 222 S C -0.484 174.320 174.600 0.339 0.000 1.124 222 S CA -0.888 57.620 58.200 0.512 0.000 0.906 222 S CB 1.029 64.432 63.200 0.339 0.000 1.349 222 S HN 0.032 nan 8.310 nan 0.000 0.686 223 I N 1.254 121.879 120.570 0.091 0.000 2.466 223 I HA 0.548 4.556 4.170 -0.268 0.000 0.289 223 I C -1.405 174.664 176.117 -0.080 0.000 1.026 223 I CA -0.885 60.294 61.300 -0.202 0.000 1.078 223 I CB 2.070 39.785 38.000 -0.475 0.000 1.249 223 I HN 0.395 nan 8.210 nan 0.000 0.429 224 V N 6.705 126.500 119.914 -0.198 0.000 2.628 224 V HA 0.444 4.403 4.120 -0.268 0.000 0.306 224 V C -0.233 175.666 176.094 -0.325 0.000 1.045 224 V CA -0.762 61.411 62.300 -0.212 0.000 0.905 224 V CB 2.250 33.958 31.823 -0.192 0.000 0.997 224 V HN 0.384 nan 8.190 nan 0.000 0.436 225 V N 6.417 126.245 119.914 -0.144 0.000 2.289 225 V HA 0.253 4.212 4.120 -0.268 0.000 0.272 225 V C -1.659 174.438 176.094 0.005 0.000 1.026 225 V CA -1.249 60.972 62.300 -0.131 0.000 0.807 225 V CB 1.480 33.221 31.823 -0.137 0.000 1.044 225 V HN 0.740 nan 8.190 nan 0.000 0.443 226 P HA -0.131 nan 4.420 nan 0.000 0.215 226 P C 0.473 177.834 177.300 0.102 0.000 1.157 226 P CA 1.313 64.460 63.100 0.079 0.000 0.874 226 P CB 0.248 32.031 31.700 0.137 0.000 0.790 227 N N -1.531 117.247 118.700 0.131 0.000 2.549 227 N HA 0.086 4.665 4.740 -0.268 0.000 0.281 227 N C 0.800 176.363 175.510 0.089 0.000 1.084 227 N CA -0.350 52.770 53.050 0.118 0.000 0.862 227 N CB 1.022 39.589 38.487 0.132 0.000 1.333 227 N HN -0.235 nan 8.380 nan 0.000 0.523 228 R N 2.682 123.177 120.500 -0.008 0.000 2.103 228 R HA -0.195 3.984 4.340 -0.268 0.000 0.242 228 R C 0.754 176.944 176.300 -0.184 0.000 1.142 228 R CA 1.989 57.910 56.100 -0.299 0.000 0.960 228 R CB 0.218 30.138 30.300 -0.633 0.000 0.858 228 R HN 0.480 nan 8.270 nan 0.000 0.439 229 E N 0.063 120.201 120.200 -0.103 0.000 2.058 229 E HA -0.160 4.029 4.350 -0.268 0.000 0.194 229 E C 2.164 178.718 176.600 -0.076 0.000 0.997 229 E CA 1.677 58.029 56.400 -0.081 0.000 0.801 229 E CB -0.033 29.643 29.700 -0.040 0.000 0.746 229 E HN 0.352 nan 8.360 nan 0.000 0.450 230 R N -0.725 119.762 120.500 -0.022 0.000 2.075 230 R HA -0.104 4.075 4.340 -0.268 0.000 0.232 230 R C 2.331 178.459 176.300 -0.286 0.000 1.126 230 R CA 1.289 57.333 56.100 -0.092 0.000 0.963 230 R CB -0.510 29.885 30.300 0.159 0.000 0.858 230 R HN 0.208 nan 8.270 nan 0.000 0.435 231 F N 1.364 121.192 119.950 -0.202 0.000 2.095 231 F HA -0.216 4.152 4.527 -0.265 0.000 0.298 231 F C 2.049 177.711 175.800 -0.229 0.000 1.104 231 F CA 1.340 59.225 58.000 -0.191 0.000 1.232 231 F CB -0.330 38.648 39.000 -0.037 0.000 0.987 231 F HN -0.279 nan 8.300 nan 0.000 0.475 232 V N 0.300 120.065 119.914 -0.248 0.000 2.343 232 V HA -0.320 3.639 4.120 -0.268 0.000 0.247 232 V C 2.411 178.318 176.094 -0.311 0.000 1.051 232 V CA 2.260 64.384 62.300 -0.293 0.000 1.036 232 V CB -0.755 31.000 31.823 -0.114 0.000 0.654 232 V HN 0.441 nan 8.190 nan 0.000 0.451 233 Q N -0.457 119.172 119.800 -0.284 0.000 1.993 233 Q HA -0.196 3.982 4.340 -0.268 0.000 0.202 233 Q C 2.354 178.157 176.000 -0.329 0.000 0.984 233 Q CA 1.954 57.600 55.803 -0.262 0.000 0.837 233 Q CB -0.003 28.596 28.738 -0.231 0.000 0.902 233 Q HN 0.668 nan 8.270 nan 0.000 0.423 234 E N -0.824 119.068 120.200 -0.515 0.000 2.122 234 E HA -0.058 4.131 4.350 -0.268 0.000 0.190 234 E C 2.048 178.401 176.600 -0.412 0.000 0.977 234 E CA 0.780 56.852 56.400 -0.547 0.000 0.820 234 E CB 0.119 29.190 29.700 -1.049 0.000 0.770 234 E HN 0.223 nan 8.360 nan 0.000 0.462 235 V N 1.577 121.188 119.914 -0.504 0.000 2.521 235 V HA -0.056 3.903 4.120 -0.268 0.000 0.239 235 V C 2.519 178.463 176.094 -0.251 0.000 1.053 235 V CA 0.535 62.648 62.300 -0.312 0.000 1.073 235 V CB -0.442 31.163 31.823 -0.364 0.000 0.746 235 V HN 0.094 nan 8.190 nan 0.000 0.476 236 L N 0.433 121.343 121.223 -0.521 0.000 2.013 236 L HA -0.165 4.014 4.340 -0.268 0.000 0.212 236 L C -0.149 176.754 176.870 0.055 0.000 1.073 236 L CA 2.006 56.735 54.840 -0.184 0.000 0.753 236 L CB -1.861 40.004 42.059 -0.324 0.000 0.890 236 L HN 0.366 nan 8.230 nan 0.000 0.432 237 P HA -0.170 nan 4.420 nan 0.000 0.221 237 P C 1.056 178.282 177.300 -0.124 0.000 1.145 237 P CA 1.318 64.385 63.100 -0.055 0.000 0.795 237 P CB -0.015 31.628 31.700 -0.096 0.000 0.775 238 K N -2.260 118.000 120.400 -0.233 0.000 2.366 238 K HA -0.037 4.122 4.320 -0.268 0.000 0.198 238 K C 1.002 177.142 176.600 -0.767 0.000 1.044 238 K CA 1.036 57.010 56.287 -0.521 0.000 0.973 238 K CB -0.182 31.863 32.500 -0.759 0.000 0.767 238 K HN 0.295 nan 8.250 nan 0.000 0.475 239 Y N -1.653 118.522 120.300 -0.209 0.000 2.467 239 Y HA 0.279 4.671 4.550 -0.263 0.000 0.259 239 Y C 0.060 175.486 175.900 -0.790 0.000 1.084 239 Y CA -0.677 57.119 58.100 -0.507 0.000 1.275 239 Y CB 0.732 38.807 38.460 -0.642 0.000 1.208 239 Y HN -0.199 nan 8.280 nan 0.000 0.511 240 F N -0.173 119.814 119.950 0.061 0.000 2.576 240 F HA 0.393 4.757 4.527 -0.272 0.000 0.313 240 F C 1.068 176.891 175.800 0.038 0.000 1.078 240 F CA -1.669 56.364 58.000 0.055 0.000 0.921 240 F CB 1.690 40.739 39.000 0.082 0.000 1.232 240 F HN -0.394 nan 8.300 nan 0.000 0.459 241 K N 0.352 120.878 120.400 0.210 0.000 2.148 241 K HA -0.024 4.135 4.320 -0.268 0.000 0.204 241 K C -0.314 176.500 176.600 0.356 0.000 1.050 241 K CA 1.235 57.634 56.287 0.186 0.000 0.942 241 K CB -0.037 32.525 32.500 0.102 0.000 0.724 241 K HN 0.697 nan 8.250 nan 0.000 0.446 242 H N -0.120 119.019 119.070 0.116 0.000 2.505 242 H HA 0.188 4.583 4.556 -0.269 0.000 0.338 242 H C -1.030 174.325 175.328 0.044 0.000 1.057 242 H CA -0.926 55.158 56.048 0.060 0.000 1.202 242 H CB 1.992 31.779 29.762 0.043 0.000 1.466 242 H HN -0.054 nan 8.280 nan 0.000 0.499 243 S N 3.125 118.876 115.700 0.085 0.000 2.409 243 S HA 0.066 4.375 4.470 -0.268 0.000 0.308 243 S C 0.072 174.664 174.600 -0.014 0.000 1.080 243 S CA -0.379 57.820 58.200 -0.003 0.000 1.081 243 S CB -0.478 62.689 63.200 -0.054 0.000 1.009 243 S HN 0.621 nan 8.310 nan 0.000 0.502 244 N N 2.400 121.085 118.700 -0.025 0.000 2.577 244 N HA 0.289 4.868 4.740 -0.268 0.000 0.275 244 N C 0.289 175.813 175.510 0.022 0.000 1.091 244 N CA -0.432 52.625 53.050 0.011 0.000 0.843 244 N CB 0.306 38.804 38.487 0.018 0.000 1.295 244 N HN 0.371 nan 8.380 nan 0.000 0.530 245 F N 3.738 123.643 119.950 -0.075 0.000 2.161 245 F HA -0.053 4.311 4.527 -0.272 0.000 0.300 245 F C 2.160 177.935 175.800 -0.042 0.000 1.089 245 F CA 1.908 59.874 58.000 -0.057 0.000 1.282 245 F CB 0.002 38.933 39.000 -0.115 0.000 1.010 245 F HN 0.653 nan 8.300 nan 0.000 0.485 246 A N -1.096 121.740 122.820 0.027 0.000 1.933 246 A HA -0.166 3.992 4.320 -0.268 0.000 0.218 246 A C 2.385 179.894 177.584 -0.124 0.000 1.175 246 A CA 1.993 54.004 52.037 -0.043 0.000 0.628 246 A CB -1.141 17.878 19.000 0.032 0.000 0.814 246 A HN 0.376 nan 8.150 nan 0.000 0.444 247 S N -1.419 114.221 115.700 -0.100 0.000 2.402 247 S HA -0.054 4.255 4.470 -0.268 0.000 0.229 247 S C 1.583 176.065 174.600 -0.196 0.000 1.021 247 S CA 1.155 59.276 58.200 -0.131 0.000 0.974 247 S CB -0.427 62.717 63.200 -0.094 0.000 0.800 247 S HN 0.618 nan 8.310 nan 0.000 0.484 248 F N 2.477 122.189 119.950 -0.397 0.000 2.084 248 F HA -0.100 4.263 4.527 -0.274 0.000 0.296 248 F C 2.146 177.642 175.800 -0.505 0.000 1.111 248 F CA 1.082 58.831 58.000 -0.418 0.000 1.224 248 F CB -0.689 38.014 39.000 -0.494 0.000 0.991 248 F HN -0.050 nan 8.300 nan 0.000 0.471 249 V N 0.921 120.455 119.914 -0.633 0.000 2.332 249 V HA -0.320 3.639 4.120 -0.268 0.000 0.248 249 V C 2.517 178.343 176.094 -0.447 0.000 1.055 249 V CA 2.206 64.119 62.300 -0.644 0.000 1.038 249 V CB -0.863 30.708 31.823 -0.421 0.000 0.651 249 V HN 0.276 nan 8.190 nan 0.000 0.450 250 R N 0.588 120.890 120.500 -0.331 0.000 2.096 250 R HA -0.216 3.963 4.340 -0.268 0.000 0.240 250 R C 2.257 178.328 176.300 -0.383 0.000 1.139 250 R CA 2.053 57.989 56.100 -0.273 0.000 0.952 250 R CB -0.666 29.511 30.300 -0.205 0.000 0.854 250 R HN 0.617 nan 8.270 nan 0.000 0.436 251 Q N -0.357 119.111 119.800 -0.552 0.000 2.119 251 Q HA -0.073 4.106 4.340 -0.268 0.000 0.201 251 Q C 2.226 177.839 176.000 -0.644 0.000 0.972 251 Q CA 1.544 56.876 55.803 -0.786 0.000 0.847 251 Q CB -0.115 27.726 28.738 -1.494 0.000 0.903 251 Q HN 0.346 nan 8.270 nan 0.000 0.433 252 L N 0.545 121.380 121.223 -0.648 0.000 2.012 252 L HA -0.277 3.902 4.340 -0.268 0.000 0.210 252 L C 1.953 178.733 176.870 -0.149 0.000 1.073 252 L CA 1.496 56.093 54.840 -0.406 0.000 0.748 252 L CB -0.537 41.013 42.059 -0.849 0.000 0.891 252 L HN 0.340 nan 8.230 nan 0.000 0.431 253 N N -0.506 118.045 118.700 -0.247 0.000 2.069 253 N HA -0.256 4.323 4.740 -0.268 0.000 0.191 253 N C 1.968 177.349 175.510 -0.215 0.000 1.031 253 N CA 1.322 54.252 53.050 -0.200 0.000 0.852 253 N CB -0.132 38.255 38.487 -0.166 0.000 1.018 253 N HN 0.245 nan 8.380 nan 0.000 0.423 254 M N -0.036 119.382 119.600 -0.303 0.000 2.108 254 M HA -0.226 4.093 4.480 -0.268 0.000 0.257 254 M C 0.481 176.466 176.300 -0.525 0.000 1.071 254 M CA 1.757 56.783 55.300 -0.457 0.000 1.093 254 M CB -0.032 32.168 32.600 -0.666 0.000 1.345 254 M HN 0.236 nan 8.290 nan 0.000 0.403 255 Y N -0.302 119.958 120.300 -0.067 0.000 2.596 255 Y HA 0.326 4.714 4.550 -0.269 0.000 0.316 255 Y C 1.309 177.240 175.900 0.051 0.000 1.156 255 Y CA 0.323 58.454 58.100 0.052 0.000 1.300 255 Y CB -0.452 38.117 38.460 0.183 0.000 1.130 255 Y HN 0.484 nan 8.280 nan 0.000 0.518 256 G N -1.626 107.177 108.800 0.005 0.000 2.143 256 G HA2 -0.293 3.506 3.960 -0.268 0.000 0.249 256 G HA3 -0.293 3.506 3.960 -0.268 0.000 0.249 256 G C -0.239 174.524 174.900 -0.229 0.000 0.981 256 G CA -0.376 44.663 45.100 -0.102 0.000 0.665 256 G HN 0.364 nan 8.290 nan 0.000 0.528 257 W N 0.769 121.952 121.300 -0.195 0.000 2.449 257 W HA 0.770 5.247 4.660 -0.305 0.000 0.331 257 W C 0.767 177.078 176.519 -0.345 0.000 1.119 257 W CA -0.457 56.810 57.345 -0.129 0.000 1.240 257 W CB 0.816 30.213 29.460 -0.106 0.000 1.251 257 W HN 0.121 nan 8.180 nan 0.000 0.576 258 H N 1.179 120.485 119.070 0.393 0.000 2.690 258 H HA 0.262 4.655 4.556 -0.273 0.000 0.368 258 H C -0.768 174.817 175.328 0.428 0.000 1.150 258 H CA -1.265 54.978 56.048 0.324 0.000 1.174 258 H CB 2.246 32.115 29.762 0.178 0.000 1.684 258 H HN 0.242 nan 8.280 nan 0.000 0.538 259 K N 1.748 122.430 120.400 0.469 0.000 2.322 259 K HA 0.216 4.375 4.320 -0.268 0.000 0.283 259 K C -0.637 176.032 176.600 0.116 0.000 1.042 259 K CA -0.396 56.031 56.287 0.233 0.000 0.958 259 K CB 0.640 33.235 32.500 0.158 0.000 0.984 259 K HN 0.223 nan 8.250 nan 0.000 0.473 260 V N 6.596 126.518 119.914 0.013 0.000 2.432 260 V HA 0.024 3.983 4.120 -0.268 0.000 0.271 260 V C 0.519 176.580 176.094 -0.055 0.000 1.046 260 V CA -0.548 61.760 62.300 0.013 0.000 0.945 260 V CB 0.994 32.831 31.823 0.025 0.000 0.992 260 V HN 0.891 nan 8.190 nan 0.000 0.471 272 N N 1.006 119.684 118.700 -0.038 0.000 2.545 272 N HA 0.314 4.893 4.740 -0.268 0.000 0.289 272 N C -0.708 174.766 175.510 -0.059 0.000 1.279 272 N CA -0.481 52.551 53.050 -0.029 0.000 0.824 272 N CB 0.708 39.191 38.487 -0.007 0.000 1.395 272 N HN 0.468 nan 8.380 nan 0.000 0.526 273 D N -1.646 118.743 120.400 -0.018 0.000 2.538 273 D HA 0.174 4.653 4.640 -0.268 0.000 0.234 273 D C 0.268 176.638 176.300 0.118 0.000 1.191 273 D CA -0.166 53.826 54.000 -0.014 0.000 0.828 273 D CB -0.053 40.826 40.800 0.132 0.000 0.981 273 D HN 0.354 nan 8.370 nan 0.000 0.490 274 S N 0.044 115.769 115.700 0.041 0.000 2.357 274 S HA -0.044 4.265 4.470 -0.268 0.000 0.221 274 S C 1.008 175.700 174.600 0.153 0.000 1.031 274 S CA 0.236 58.491 58.200 0.091 0.000 0.982 274 S CB 0.157 63.380 63.200 0.037 0.000 0.853 274 S HN 0.366 nan 8.310 nan 0.000 0.458 275 R N -0.335 120.176 120.500 0.018 0.000 2.428 275 R HA 0.313 4.492 4.340 -0.268 0.000 0.294 275 R C -2.037 174.182 176.300 -0.135 0.000 1.000 275 R CA -0.394 55.724 56.100 0.031 0.000 0.960 275 R CB 0.640 30.919 30.300 -0.034 0.000 1.076 275 R HN 0.184 nan 8.270 nan 0.000 0.475 276 W N 2.061 123.284 121.300 -0.129 0.000 2.998 276 W HA 0.350 4.845 4.660 -0.275 0.000 0.335 276 W C -0.789 175.492 176.519 -0.397 0.000 1.110 276 W CA -0.539 56.648 57.345 -0.262 0.000 1.230 276 W CB 1.823 31.247 29.460 -0.059 0.000 1.405 276 W HN 0.537 nan 8.180 nan 0.000 0.493 277 E N 2.466 122.407 120.200 -0.432 0.000 2.275 277 E HA 0.621 4.809 4.350 -0.268 0.000 0.270 277 E C -1.853 174.482 176.600 -0.443 0.000 0.882 277 E CA -0.581 55.637 56.400 -0.304 0.000 0.758 277 E CB 1.448 31.070 29.700 -0.130 0.000 1.195 277 E HN 0.258 nan 8.360 nan 0.000 0.419 278 F N 1.917 121.950 119.950 0.138 0.000 2.563 278 F HA 0.402 4.762 4.527 -0.278 0.000 0.316 278 F C -0.041 175.999 175.800 0.399 0.000 1.076 278 F CA -0.766 57.373 58.000 0.232 0.000 0.921 278 F CB 1.940 41.016 39.000 0.127 0.000 1.209 278 F HN 0.416 nan 8.300 nan 0.000 0.462 279 E N 1.246 121.860 120.200 0.690 0.000 2.340 279 E HA 0.388 4.577 4.350 -0.268 0.000 0.273 279 E C -1.868 174.920 176.600 0.313 0.000 0.891 279 E CA -1.076 55.653 56.400 0.549 0.000 0.757 279 E CB 2.389 32.276 29.700 0.311 0.000 1.231 279 E HN 0.491 nan 8.360 nan 0.000 0.439 280 N N 1.629 120.177 118.700 -0.253 0.000 2.443 280 N HA 0.033 4.612 4.740 -0.268 0.000 0.295 280 N C 0.426 175.801 175.510 -0.225 0.000 1.076 280 N CA -0.117 52.556 53.050 -0.628 0.000 0.919 280 N CB 1.929 39.475 38.487 -1.569 0.000 1.176 280 N HN 0.853 nan 8.380 nan 0.000 0.487 281 E N 2.555 122.692 120.200 -0.105 0.000 2.013 281 E HA -0.185 4.004 4.350 -0.268 0.000 0.202 281 E C 0.612 177.165 176.600 -0.078 0.000 1.018 281 E CA 1.130 57.508 56.400 -0.037 0.000 0.834 281 E CB 0.169 29.890 29.700 0.036 0.000 0.770 281 E HN 0.514 nan 8.360 nan 0.000 0.459 282 R N 0.000 120.439 120.500 -0.101 0.000 2.786 282 R HA 0.000 4.179 4.340 -0.268 0.000 0.208 282 R CA 0.000 56.058 56.100 -0.071 0.000 0.921 282 R CB 0.000 30.272 30.300 -0.046 0.000 0.687 282 R HN 0.000 nan 8.270 nan 0.000 0.535