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 3mup_1_A DATA FIRST_RESID 254 DATA SEQUENCE SISNLSMQTH AARMRTFMYW PSSVPVQPEQ LASAGFYYVG RNDDVKCFCC DATA SEQUENCE DGGLRCWESG DDPWVEHAKW FPRCEFLIRM KGQEFVDEIQ GRYPHLLEQL DATA SEQUENCE L 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 254 S HA 0.000 nan 4.470 nan 0.000 0.327 254 S C 0.000 174.611 174.600 0.018 0.000 1.055 254 S CA 0.000 58.217 58.200 0.029 0.000 1.107 254 S CB 0.000 63.216 63.200 0.027 0.000 0.593 255 I N 3.244 123.833 120.570 0.032 0.000 2.662 255 I HA 0.050 4.222 4.170 0.003 0.000 0.285 255 I C 1.518 177.653 176.117 0.031 0.000 1.161 255 I CA 0.108 61.428 61.300 0.035 0.000 1.415 255 I CB 0.663 38.734 38.000 0.118 0.000 1.385 255 I HN 0.836 nan 8.210 nan 0.000 0.552 256 S N 3.988 119.694 115.700 0.010 0.000 2.414 256 S HA -0.047 4.425 4.470 0.003 0.000 0.227 256 S C 0.847 175.478 174.600 0.051 0.000 1.022 256 S CA 0.902 59.117 58.200 0.025 0.000 0.958 256 S CB -0.146 63.060 63.200 0.010 0.000 0.797 256 S HN 0.688 nan 8.310 nan 0.000 0.493 257 N N 0.561 119.311 118.700 0.084 0.000 2.609 257 N HA 0.305 5.046 4.740 0.003 0.000 0.268 257 N C 0.147 175.683 175.510 0.043 0.000 1.106 257 N CA -0.114 52.961 53.050 0.042 0.000 0.823 257 N CB 0.817 39.303 38.487 -0.002 0.000 1.263 257 N HN 0.073 nan 8.380 nan 0.000 0.533 258 L N 1.228 122.459 121.223 0.013 0.000 2.201 258 L HA -0.122 4.220 4.340 0.003 0.000 0.212 258 L C 2.108 178.937 176.870 -0.068 0.000 1.105 258 L CA 1.188 56.028 54.840 -0.000 0.000 0.775 258 L CB -0.121 41.938 42.059 -0.000 0.000 0.913 258 L HN 0.528 nan 8.230 nan 0.000 0.440 259 S N -1.339 114.297 115.700 -0.107 0.000 2.489 259 S HA -0.021 4.451 4.470 0.003 0.000 0.228 259 S C 1.544 176.005 174.600 -0.232 0.000 0.995 259 S CA 0.478 58.587 58.200 -0.151 0.000 0.934 259 S CB -0.007 63.109 63.200 -0.140 0.000 0.771 259 S HN 0.284 nan 8.310 nan 0.000 0.522 260 M N 1.133 120.554 119.600 -0.298 0.000 2.549 260 M HA 0.303 4.785 4.480 0.003 0.000 0.273 260 M C 1.350 177.303 176.300 -0.578 0.000 1.213 260 M CA 0.022 55.075 55.300 -0.410 0.000 0.976 260 M CB -0.407 31.796 32.600 -0.661 0.000 1.457 260 M HN 0.419 nan 8.290 nan 0.000 0.485 261 Q N 0.798 120.263 119.800 -0.559 0.000 2.170 261 Q HA -0.072 4.270 4.340 0.003 0.000 0.203 261 Q C 0.621 176.164 176.000 -0.761 0.000 0.976 261 Q CA 1.278 56.580 55.803 -0.835 0.000 0.858 261 Q CB 0.086 28.633 28.738 -0.319 0.000 0.907 261 Q HN 0.568 nan 8.270 nan 0.000 0.433 262 T N -3.310 110.984 114.554 -0.434 0.000 2.824 262 T HA 0.128 4.479 4.350 0.003 0.000 0.280 262 T C 0.664 175.264 174.700 -0.167 0.000 0.995 262 T CA -0.825 61.137 62.100 -0.231 0.000 1.009 262 T CB 1.677 70.467 68.868 -0.130 0.000 0.955 262 T HN 0.134 nan 8.240 nan 0.000 0.452 263 H N 2.727 121.708 119.070 -0.149 0.000 2.353 263 H HA -0.187 4.371 4.556 0.003 0.000 0.298 263 H C 2.176 177.473 175.328 -0.052 0.000 1.103 263 H CA 2.380 58.381 56.048 -0.077 0.000 1.293 263 H CB -0.393 29.352 29.762 -0.028 0.000 1.372 263 H HN 0.866 nan 8.280 nan 0.000 0.501 264 A N 0.977 123.844 122.820 0.079 0.000 1.908 264 A HA -0.151 4.171 4.320 0.003 0.000 0.218 264 A C 2.752 180.320 177.584 -0.027 0.000 1.181 264 A CA 2.171 54.230 52.037 0.037 0.000 0.627 264 A CB -1.092 17.922 19.000 0.024 0.000 0.818 264 A HN 0.580 nan 8.150 nan 0.000 0.445 265 A N -0.427 122.349 122.820 -0.072 0.000 1.930 265 A HA -0.117 4.205 4.320 0.003 0.000 0.217 265 A C 2.247 179.773 177.584 -0.096 0.000 1.175 265 A CA 1.364 53.342 52.037 -0.098 0.000 0.627 265 A CB -0.416 18.494 19.000 -0.150 0.000 0.815 265 A HN 0.562 nan 8.150 nan 0.000 0.443 266 R N -1.233 119.201 120.500 -0.109 0.000 2.075 266 R HA -0.027 4.315 4.340 0.003 0.000 0.232 266 R C 2.035 178.384 176.300 0.082 0.000 1.126 266 R CA 1.359 57.445 56.100 -0.024 0.000 0.963 266 R CB -0.359 29.924 30.300 -0.027 0.000 0.858 266 R HN 0.373 nan 8.270 nan 0.000 0.435 267 M N 0.459 120.052 119.600 -0.011 0.000 2.213 267 M HA -0.129 4.353 4.480 0.003 0.000 0.263 267 M C 1.980 178.353 176.300 0.123 0.000 1.062 267 M CA 1.511 56.848 55.300 0.062 0.000 1.105 267 M CB -0.670 31.906 32.600 -0.039 0.000 1.385 267 M HN 0.103 nan 8.290 nan 0.000 0.417 268 R N -0.422 120.111 120.500 0.056 0.000 2.148 268 R HA -0.093 4.249 4.340 0.003 0.000 0.227 268 R C 2.103 178.443 176.300 0.066 0.000 1.103 268 R CA 1.821 57.948 56.100 0.045 0.000 0.983 268 R CB -0.411 29.896 30.300 0.011 0.000 0.874 268 R HN 0.550 nan 8.270 nan 0.000 0.451 269 T N -2.234 112.343 114.554 0.038 0.000 2.995 269 T HA -0.051 4.301 4.350 0.003 0.000 0.269 269 T C 1.206 175.942 174.700 0.060 0.000 1.091 269 T CA 0.681 62.787 62.100 0.009 0.000 1.128 269 T CB -0.166 68.655 68.868 -0.079 0.000 0.891 269 T HN 0.046 nan 8.240 nan 0.000 0.492 270 F N 0.887 120.908 119.950 0.117 0.000 2.725 270 F HA 0.466 4.994 4.527 0.002 0.000 0.303 270 F C 1.964 177.818 175.800 0.090 0.000 1.167 270 F CA -0.464 57.564 58.000 0.047 0.000 1.403 270 F CB -0.549 38.299 39.000 -0.253 0.000 1.077 270 F HN 0.127 nan 8.300 nan 0.000 0.537 271 M N -0.550 119.168 119.600 0.198 0.000 2.086 271 M HA -0.229 4.253 4.480 0.003 0.000 0.261 271 M C 0.551 176.786 176.300 -0.109 0.000 1.067 271 M CA 2.103 57.385 55.300 -0.031 0.000 1.116 271 M CB -0.114 32.380 32.600 -0.178 0.000 1.348 271 M HN 0.179 nan 8.290 nan 0.000 0.407 272 Y N -0.753 119.711 120.300 0.272 0.000 2.801 272 Y HA 0.146 4.697 4.550 0.003 0.000 0.318 272 Y C -0.210 175.877 175.900 0.311 0.000 1.073 272 Y CA -0.843 57.411 58.100 0.257 0.000 1.360 272 Y CB -0.562 38.029 38.460 0.219 0.000 1.220 272 Y HN 0.322 nan 8.280 nan 0.000 0.536 273 W N 4.730 126.076 121.300 0.077 0.000 2.266 273 W HA 0.260 4.922 4.660 0.004 0.000 0.317 273 W C -2.559 173.915 176.519 -0.074 0.000 1.310 273 W CA -2.177 55.046 57.345 -0.203 0.000 1.207 273 W CB 1.145 30.536 29.460 -0.115 0.000 1.199 273 W HN 0.122 nan 8.180 nan 0.000 0.544 274 P HA 0.039 nan 4.420 nan 0.000 0.268 274 P C 0.432 177.509 177.300 -0.371 0.000 1.204 274 P CA 0.209 63.058 63.100 -0.418 0.000 0.768 274 P CB 0.985 32.413 31.700 -0.454 0.000 0.842 275 S N 0.829 116.442 115.700 -0.145 0.000 2.428 275 S HA -0.132 4.340 4.470 0.003 0.000 0.230 275 S C 1.789 176.343 174.600 -0.076 0.000 1.014 275 S CA 1.184 59.346 58.200 -0.062 0.000 0.957 275 S CB -0.699 62.488 63.200 -0.021 0.000 0.784 275 S HN 0.676 nan 8.310 nan 0.000 0.499 276 S N 1.514 117.146 115.700 -0.112 0.000 2.423 276 S HA -0.002 4.470 4.470 0.003 0.000 0.231 276 S C 0.798 175.345 174.600 -0.088 0.000 1.014 276 S CA 0.114 58.263 58.200 -0.086 0.000 0.965 276 S CB -0.853 62.296 63.200 -0.085 0.000 0.785 276 S HN 0.240 nan 8.310 nan 0.000 0.495 277 V N 4.368 124.180 119.914 -0.171 0.000 2.493 277 V HA 0.112 4.234 4.120 0.003 0.000 0.292 277 V C -1.058 175.057 176.094 0.036 0.000 1.016 277 V CA -1.009 61.224 62.300 -0.112 0.000 1.097 277 V CB 0.290 31.908 31.823 -0.342 0.000 0.947 277 V HN 0.291 nan 8.190 nan 0.000 0.479 278 P HA -0.036 nan 4.420 nan 0.000 0.219 278 P C 0.361 177.716 177.300 0.091 0.000 1.150 278 P CA 0.563 63.715 63.100 0.086 0.000 0.814 278 P CB 0.074 31.831 31.700 0.096 0.000 0.787 279 V N 2.092 122.075 119.914 0.114 0.000 2.508 279 V HA 0.042 4.164 4.120 0.003 0.000 0.281 279 V C 0.752 176.820 176.094 -0.043 0.000 1.041 279 V CA -0.203 62.096 62.300 -0.003 0.000 1.016 279 V CB 0.432 32.175 31.823 -0.134 0.000 0.984 279 V HN 0.088 nan 8.190 nan 0.000 0.478 280 Q N 5.842 125.559 119.800 -0.139 0.000 2.299 280 Q HA 0.213 4.555 4.340 0.003 0.000 0.246 280 Q C -1.624 174.050 176.000 -0.544 0.000 0.935 280 Q CA -1.707 53.966 55.803 -0.216 0.000 0.887 280 Q CB 1.304 29.957 28.738 -0.143 0.000 1.223 280 Q HN 0.432 nan 8.270 nan 0.000 0.439 281 P HA -0.154 nan 4.420 nan 0.000 0.222 281 P C 0.406 177.154 177.300 -0.921 0.000 1.147 281 P CA 1.151 63.379 63.100 -1.454 0.000 0.790 281 P CB 0.444 31.274 31.700 -1.450 0.000 0.780 282 E N -0.139 119.773 120.200 -0.480 0.000 2.051 282 E HA -0.201 4.151 4.350 0.003 0.000 0.192 282 E C 2.128 178.616 176.600 -0.187 0.000 0.991 282 E CA 1.317 57.579 56.400 -0.229 0.000 0.799 282 E CB -0.817 28.818 29.700 -0.108 0.000 0.748 282 E HN 0.394 nan 8.360 nan 0.000 0.449 283 Q N 0.128 119.789 119.800 -0.232 0.000 2.084 283 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 283 Q C 2.289 178.135 176.000 -0.257 0.000 0.978 283 Q CA 1.054 56.748 55.803 -0.183 0.000 0.844 283 Q CB -0.198 28.445 28.738 -0.159 0.000 0.898 283 Q HN 0.249 nan 8.270 nan 0.000 0.426 284 L N 0.351 121.321 121.223 -0.421 0.000 1.976 284 L HA -0.196 4.146 4.340 0.003 0.000 0.209 284 L C 2.586 179.380 176.870 -0.128 0.000 1.071 284 L CA 1.171 55.807 54.840 -0.339 0.000 0.746 284 L CB -0.694 40.969 42.059 -0.661 0.000 0.890 284 L HN 0.237 nan 8.230 nan 0.000 0.432 285 A N -0.790 121.874 122.820 -0.261 0.000 1.940 285 A HA -0.210 4.112 4.320 0.003 0.000 0.219 285 A C 2.459 179.969 177.584 -0.122 0.000 1.176 285 A CA 2.142 54.058 52.037 -0.201 0.000 0.631 285 A CB -0.663 18.038 19.000 -0.498 0.000 0.814 285 A HN 0.415 nan 8.150 nan 0.000 0.446 286 S N -0.403 115.308 115.700 0.018 0.000 2.419 286 S HA 0.033 4.504 4.470 0.003 0.000 0.233 286 S C 1.829 176.421 174.600 -0.012 0.000 1.016 286 S CA 0.959 59.285 58.200 0.210 0.000 0.974 286 S CB -0.248 63.062 63.200 0.182 0.000 0.786 286 S HN 0.787 nan 8.310 nan 0.000 0.492 287 A N 0.114 122.681 122.820 -0.421 0.000 2.337 287 A HA 0.544 4.866 4.320 0.003 0.000 0.227 287 A C 1.525 178.840 177.584 -0.448 0.000 1.259 287 A CA 0.591 51.976 52.037 -1.088 0.000 0.870 287 A CB -0.700 17.716 19.000 -0.972 0.000 0.927 287 A HN 0.755 nan 8.150 nan 0.000 0.497 288 G N -1.710 107.042 108.800 -0.081 0.000 2.175 288 G HA2 -0.241 3.721 3.960 0.003 0.000 0.244 288 G HA3 -0.241 3.721 3.960 0.003 0.000 0.244 288 G C -0.079 174.742 174.900 -0.132 0.000 0.982 288 G CA 0.138 45.174 45.100 -0.107 0.000 0.641 288 G HN 0.347 nan 8.290 nan 0.000 0.527 289 F N 0.755 120.760 119.950 0.092 0.000 2.379 289 F HA 0.698 5.228 4.527 0.005 0.000 0.332 289 F C 0.629 176.531 175.800 0.170 0.000 1.096 289 F CA -1.029 57.006 58.000 0.058 0.000 1.105 289 F CB 0.746 39.746 39.000 0.000 0.000 1.189 289 F HN 0.289 nan 8.300 nan 0.000 0.515 290 Y N 0.358 120.767 120.300 0.182 0.000 2.536 290 Y HA 0.579 5.131 4.550 0.002 0.000 0.347 290 Y C -1.308 174.448 175.900 -0.240 0.000 1.000 290 Y CA -2.096 55.953 58.100 -0.086 0.000 1.051 290 Y CB 0.490 38.905 38.460 -0.075 0.000 1.259 290 Y HN 0.543 nan 8.280 nan 0.000 0.468 291 Y N 3.264 123.107 120.300 -0.763 0.000 2.359 291 Y HA 0.339 4.890 4.550 0.003 0.000 0.330 291 Y C 0.850 176.651 175.900 -0.165 0.000 1.143 291 Y CA -1.054 56.710 58.100 -0.560 0.000 1.318 291 Y CB 1.548 39.552 38.460 -0.760 0.000 1.234 291 Y HN 0.686 nan 8.280 nan 0.000 0.522 292 V N 2.580 122.296 119.914 -0.329 0.000 3.596 292 V HA 0.349 4.471 4.120 0.003 0.000 0.289 292 V C 1.145 176.934 176.094 -0.508 0.000 1.336 292 V CA 0.438 62.547 62.300 -0.318 0.000 1.137 292 V CB -0.283 31.439 31.823 -0.167 0.000 0.966 292 V HN 1.315 nan 8.190 nan 0.000 0.428 293 G N 1.087 109.168 108.800 -1.197 0.000 2.159 293 G HA2 -0.249 3.713 3.960 0.003 0.000 0.256 293 G HA3 -0.249 3.713 3.960 0.003 0.000 0.256 293 G C 0.241 174.881 174.900 -0.432 0.000 0.977 293 G CA 0.383 44.930 45.100 -0.921 0.000 0.652 293 G HN 1.071 nan 8.290 nan 0.000 0.531 294 R N -0.327 120.010 120.500 -0.272 0.000 2.651 294 R HA 0.548 4.890 4.340 0.003 0.000 0.278 294 R C 0.618 177.005 176.300 0.145 0.000 1.010 294 R CA 0.096 56.187 56.100 -0.014 0.000 0.896 294 R CB 0.474 30.747 30.300 -0.044 0.000 1.211 294 R HN 0.214 nan 8.270 nan 0.000 0.456 295 N N 1.523 120.297 118.700 0.123 0.000 1.129 295 N HA -0.293 4.449 4.740 0.003 0.000 0.117 295 N C -0.123 175.470 175.510 0.138 0.000 0.722 295 N CA 2.061 55.164 53.050 0.089 0.000 0.850 295 N CB -0.987 37.531 38.487 0.052 0.000 1.124 295 N HN 0.909 nan 8.380 nan 0.000 0.607 296 D N 0.789 121.258 120.400 0.114 0.000 2.643 296 D HA 0.221 4.863 4.640 0.003 0.000 0.244 296 D C -0.951 175.675 176.300 0.543 0.000 1.257 296 D CA -0.277 53.809 54.000 0.144 0.000 0.831 296 D CB -0.607 40.198 40.800 0.007 0.000 1.043 296 D HN 0.204 nan 8.370 nan 0.000 0.488 297 D N 0.924 121.592 120.400 0.447 0.000 2.371 297 D HA 0.216 4.858 4.640 0.003 0.000 0.256 297 D C 0.463 176.979 176.300 0.360 0.000 1.193 297 D CA -0.062 54.120 54.000 0.303 0.000 0.881 297 D CB 1.617 42.493 40.800 0.127 0.000 1.143 297 D HN 0.196 nan 8.370 nan 0.000 0.473 298 V N -0.375 119.681 119.914 0.235 0.000 2.914 298 V HA 0.675 4.797 4.120 0.003 0.000 0.314 298 V C -0.446 175.595 176.094 -0.089 0.000 1.084 298 V CA -0.896 61.449 62.300 0.074 0.000 0.963 298 V CB 2.485 34.374 31.823 0.109 0.000 1.025 298 V HN 0.258 nan 8.190 nan 0.000 0.432 299 K N 1.510 121.739 120.400 -0.285 0.000 2.426 299 K HA 0.598 4.919 4.320 0.003 0.000 0.251 299 K C -1.385 175.108 176.600 -0.179 0.000 0.941 299 K CA -0.487 55.614 56.287 -0.310 0.000 0.808 299 K CB 2.191 34.377 32.500 -0.523 0.000 1.265 299 K HN 1.022 nan 8.250 nan 0.000 0.432 300 C N 4.119 123.400 119.300 -0.033 0.000 2.435 300 C HA 0.268 4.729 4.460 0.003 0.000 0.375 300 C C 1.906 176.901 174.990 0.009 0.000 1.281 300 C CA -0.709 58.223 59.018 -0.143 0.000 1.963 300 C CB -1.321 26.195 27.740 -0.374 0.000 2.490 300 C HN 0.940 nan 8.230 nan 0.000 0.557 301 F N 3.808 123.824 119.950 0.111 0.000 2.307 301 F HA -0.009 4.519 4.527 0.002 0.000 0.301 301 F C 1.751 177.549 175.800 -0.004 0.000 1.076 301 F CA 1.621 59.688 58.000 0.110 0.000 1.383 301 F CB -0.873 38.079 39.000 -0.080 0.000 1.055 301 F HN 0.618 nan 8.300 nan 0.000 0.526 302 C N 0.842 119.603 119.300 -0.897 0.000 2.823 302 C HA 0.030 4.492 4.460 0.003 0.000 0.284 302 C C 3.092 177.939 174.990 -0.238 0.000 1.358 302 C CA 0.742 59.361 59.018 -0.665 0.000 1.697 302 C CB -0.906 26.311 27.740 -0.872 0.000 2.137 302 C HN 0.753 nan 8.230 nan 0.000 0.564 303 C N 0.145 119.342 119.300 -0.171 0.000 2.626 303 C HA 0.310 4.771 4.460 0.003 0.000 0.266 303 C C 1.248 176.159 174.990 -0.131 0.000 1.317 303 C CA 0.781 59.751 59.018 -0.080 0.000 1.716 303 C CB -1.439 26.313 27.740 0.021 0.000 1.819 303 C HN 0.767 nan 8.230 nan 0.000 0.578 304 D N 0.129 120.440 120.400 -0.148 0.000 3.077 304 D HA -0.083 4.559 4.640 0.003 0.000 0.217 304 D C 0.615 176.750 176.300 -0.276 0.000 1.162 304 D CA 1.285 55.206 54.000 -0.133 0.000 0.943 304 D CB -1.349 39.416 40.800 -0.058 0.000 1.122 304 D HN 0.846 nan 8.370 nan 0.000 0.413 305 G N -0.144 108.320 108.800 -0.560 0.000 2.361 305 G HA2 0.518 4.480 3.960 0.003 0.000 0.260 305 G HA3 0.518 4.480 3.960 0.003 0.000 0.260 305 G C 0.547 175.023 174.900 -0.707 0.000 1.261 305 G CA 0.054 44.390 45.100 -1.274 0.000 0.897 305 G HN 0.410 nan 8.290 nan 0.000 0.499 306 G N 0.773 109.392 108.800 -0.302 0.000 2.371 306 G HA2 0.604 4.566 3.960 0.003 0.000 0.326 306 G HA3 0.604 4.566 3.960 0.003 0.000 0.326 306 G C -0.589 174.344 174.900 0.055 0.000 1.127 306 G CA -0.623 44.434 45.100 -0.071 0.000 0.885 306 G HN 0.623 nan 8.290 nan 0.000 0.477 307 L N 1.095 122.284 121.223 -0.056 0.000 2.388 307 L HA 0.805 5.147 4.340 0.003 0.000 0.264 307 L C 0.182 176.933 176.870 -0.199 0.000 0.998 307 L CA -1.091 53.616 54.840 -0.221 0.000 0.817 307 L CB 2.708 44.558 42.059 -0.348 0.000 1.338 307 L HN 0.894 nan 8.230 nan 0.000 0.414 308 R N -0.045 120.204 120.500 -0.418 0.000 2.781 308 R HA 0.585 4.927 4.340 0.003 0.000 0.268 308 R C -0.799 175.206 176.300 -0.491 0.000 1.047 308 R CA -0.788 55.141 56.100 -0.286 0.000 0.925 308 R CB 0.998 31.235 30.300 -0.105 0.000 1.246 308 R HN 0.547 nan 8.270 nan 0.000 0.456 309 C N -0.558 118.606 119.300 -0.226 0.000 4.300 309 C HA -0.089 4.373 4.460 0.003 0.000 0.304 309 C C -0.502 174.389 174.990 -0.166 0.000 1.367 309 C CA 0.093 59.014 59.018 -0.162 0.000 2.032 309 C CB -2.552 25.088 27.740 -0.166 0.000 1.285 309 C HN 0.636 nan 8.230 nan 0.000 0.737 310 W N 1.376 122.685 121.300 0.015 0.000 2.308 310 W HA 0.449 5.110 4.660 0.002 0.000 0.324 310 W C 0.733 177.271 176.519 0.031 0.000 1.387 310 W CA 0.260 57.632 57.345 0.044 0.000 1.250 310 W CB 0.332 29.858 29.460 0.110 0.000 1.257 310 W HN 0.432 nan 8.180 nan 0.000 0.554 311 E N 1.144 121.488 120.200 0.239 0.000 2.299 311 E HA 0.365 4.717 4.350 0.003 0.000 0.260 311 E C -0.567 176.133 176.600 0.167 0.000 0.944 311 E CA -1.170 55.321 56.400 0.153 0.000 0.815 311 E CB 1.419 31.173 29.700 0.089 0.000 1.252 311 E HN 0.098 nan 8.360 nan 0.000 0.418 312 S N 0.333 116.103 115.700 0.116 0.000 2.544 312 S HA 0.281 4.753 4.470 0.003 0.000 0.290 312 S C 0.955 175.622 174.600 0.112 0.000 1.276 312 S CA 0.988 59.250 58.200 0.104 0.000 1.075 312 S CB 0.241 63.485 63.200 0.073 0.000 0.849 312 S HN 0.844 nan 8.310 nan 0.000 0.494 313 G N 3.564 112.436 108.800 0.121 0.000 2.234 313 G HA2 -0.202 3.760 3.960 0.003 0.000 0.235 313 G HA3 -0.202 3.760 3.960 0.003 0.000 0.235 313 G C -0.317 174.682 174.900 0.166 0.000 0.997 313 G CA -0.221 44.954 45.100 0.126 0.000 0.623 313 G HN 0.646 nan 8.290 nan 0.000 0.514 314 D N 1.492 122.018 120.400 0.211 0.000 2.450 314 D HA 0.421 5.063 4.640 0.003 0.000 0.247 314 D C -0.021 176.477 176.300 0.330 0.000 1.162 314 D CA 0.469 54.643 54.000 0.290 0.000 0.879 314 D CB 1.216 42.254 40.800 0.397 0.000 1.163 314 D HN 0.355 nan 8.370 nan 0.000 0.472 315 D N 2.488 123.088 120.400 0.333 0.000 2.280 315 D HA 0.245 4.887 4.640 0.003 0.000 0.236 315 D C -1.833 174.735 176.300 0.448 0.000 1.082 315 D CA -2.099 52.101 54.000 0.334 0.000 0.834 315 D CB 1.694 42.685 40.800 0.320 0.000 1.100 315 D HN -0.052 nan 8.370 nan 0.000 0.486 316 P HA -0.088 nan 4.420 nan 0.000 0.216 316 P C 0.919 178.581 177.300 0.603 0.000 1.150 316 P CA 1.098 64.470 63.100 0.453 0.000 0.837 316 P CB 0.095 31.857 31.700 0.102 0.000 0.786 317 W N -0.901 120.678 121.300 0.466 0.000 2.381 317 W HA -0.115 4.548 4.660 0.005 0.000 0.301 317 W C 2.191 179.062 176.519 0.587 0.000 1.205 317 W CA 0.181 57.792 57.345 0.442 0.000 1.285 317 W CB -0.696 28.862 29.460 0.163 0.000 1.133 317 W HN -0.279 nan 8.180 nan 0.000 0.521 318 V N 0.339 120.723 119.914 0.783 0.000 2.358 318 V HA -0.255 3.867 4.120 0.003 0.000 0.246 318 V C 2.141 178.445 176.094 0.350 0.000 1.047 318 V CA 1.718 64.328 62.300 0.517 0.000 1.035 318 V CB -0.692 31.351 31.823 0.366 0.000 0.658 318 V HN 0.092 nan 8.190 nan 0.000 0.452 319 E N -0.644 119.805 120.200 0.414 0.000 2.150 319 E HA -0.208 4.144 4.350 0.003 0.000 0.193 319 E C 2.066 178.970 176.600 0.507 0.000 0.985 319 E CA 1.234 57.845 56.400 0.351 0.000 0.814 319 E CB -0.347 29.550 29.700 0.329 0.000 0.752 319 E HN 0.780 nan 8.360 nan 0.000 0.466 320 H N -0.005 119.434 119.070 0.616 0.000 2.353 320 H HA -0.029 4.530 4.556 0.005 0.000 0.300 320 H C 1.923 177.544 175.328 0.489 0.000 1.090 320 H CA 1.209 57.702 56.048 0.742 0.000 1.327 320 H CB 0.315 30.556 29.762 0.799 0.000 1.383 320 H HN 0.179 nan 8.280 nan 0.000 0.508 321 A N 0.419 123.546 122.820 0.512 0.000 1.970 321 A HA -0.081 4.241 4.320 0.003 0.000 0.216 321 A C 2.179 179.783 177.584 0.033 0.000 1.170 321 A CA 1.094 53.289 52.037 0.263 0.000 0.645 321 A CB -0.247 18.892 19.000 0.231 0.000 0.816 321 A HN 0.354 nan 8.150 nan 0.000 0.447 322 K N -1.306 119.028 120.400 -0.111 0.000 2.001 322 K HA -0.171 4.151 4.320 0.003 0.000 0.208 322 K C 1.649 177.840 176.600 -0.682 0.000 1.048 322 K CA 1.944 57.919 56.287 -0.520 0.000 0.932 322 K CB -0.232 31.777 32.500 -0.819 0.000 0.715 322 K HN 0.670 nan 8.250 nan 0.000 0.437 323 W N -1.014 120.101 121.300 -0.309 0.000 2.640 323 W HA 0.181 4.843 4.660 0.003 0.000 0.271 323 W C 0.212 176.277 176.519 -0.757 0.000 1.218 323 W CA -0.479 56.460 57.345 -0.676 0.000 1.382 323 W CB 0.379 29.176 29.460 -1.104 0.000 1.067 323 W HN -0.122 nan 8.180 nan 0.000 0.590 324 F N 1.206 121.391 119.950 0.392 0.000 2.530 324 F HA 0.358 4.886 4.527 0.002 0.000 0.318 324 F C -1.719 174.247 175.800 0.277 0.000 1.356 324 F CA -2.932 55.272 58.000 0.340 0.000 1.135 324 F CB -0.165 39.083 39.000 0.413 0.000 1.315 324 F HN -0.266 nan 8.300 nan 0.000 0.549 325 P HA -0.133 nan 4.420 nan 0.000 0.220 325 P C 1.147 178.537 177.300 0.149 0.000 1.148 325 P CA 1.200 64.399 63.100 0.164 0.000 0.803 325 P CB 0.272 32.017 31.700 0.076 0.000 0.782 326 R N -1.185 119.415 120.500 0.166 0.000 2.310 326 R HA 0.102 4.444 4.340 0.003 0.000 0.202 326 R C 0.661 177.040 176.300 0.132 0.000 0.933 326 R CA -0.274 55.902 56.100 0.126 0.000 1.054 326 R CB -0.683 29.684 30.300 0.111 0.000 0.985 326 R HN 0.165 nan 8.270 nan 0.000 0.489 327 C N 2.124 121.531 119.300 0.179 0.000 2.638 327 C HA 0.029 4.491 4.460 0.003 0.000 0.410 327 C C 1.870 176.919 174.990 0.098 0.000 1.404 327 C CA -0.504 58.609 59.018 0.159 0.000 1.651 327 C CB 0.088 27.979 27.740 0.252 0.000 2.495 327 C HN 0.520 nan 8.230 nan 0.000 0.606 328 E N 3.294 123.544 120.200 0.084 0.000 2.085 328 E HA -0.190 4.162 4.350 0.003 0.000 0.194 328 E C 1.486 178.141 176.600 0.091 0.000 0.994 328 E CA 1.472 57.915 56.400 0.072 0.000 0.801 328 E CB -0.344 29.398 29.700 0.070 0.000 0.743 328 E HN 0.961 nan 8.360 nan 0.000 0.453 329 F N 1.597 121.529 119.950 -0.030 0.000 2.075 329 F HA -0.202 4.327 4.527 0.003 0.000 0.297 329 F C 2.339 178.160 175.800 0.036 0.000 1.113 329 F CA 1.309 59.317 58.000 0.013 0.000 1.218 329 F CB -0.491 38.470 39.000 -0.065 0.000 0.984 329 F HN 0.025 nan 8.300 nan 0.000 0.472 330 L N 0.621 121.794 121.223 -0.084 0.000 2.042 330 L HA -0.206 4.136 4.340 0.003 0.000 0.210 330 L C 2.162 178.874 176.870 -0.264 0.000 1.076 330 L CA 2.017 56.733 54.840 -0.208 0.000 0.749 330 L CB -0.822 41.104 42.059 -0.221 0.000 0.893 330 L HN 0.295 nan 8.230 nan 0.000 0.432 331 I N -0.774 119.717 120.570 -0.132 0.000 2.202 331 I HA -0.258 3.914 4.170 0.003 0.000 0.242 331 I C 2.796 178.821 176.117 -0.154 0.000 1.091 331 I CA 1.341 62.579 61.300 -0.103 0.000 1.368 331 I CB -0.400 37.582 38.000 -0.029 0.000 1.058 331 I HN 0.284 nan 8.210 nan 0.000 0.410 332 R N 0.351 120.757 120.500 -0.156 0.000 2.096 332 R HA -0.147 4.195 4.340 0.003 0.000 0.235 332 R C 2.284 178.435 176.300 -0.249 0.000 1.127 332 R CA 1.378 57.388 56.100 -0.150 0.000 0.968 332 R CB 0.061 30.318 30.300 -0.071 0.000 0.861 332 R HN 0.254 nan 8.270 nan 0.000 0.440 333 M N -0.022 119.321 119.600 -0.429 0.000 2.216 333 M HA -0.040 4.442 4.480 0.003 0.000 0.264 333 M C 1.739 177.662 176.300 -0.629 0.000 1.080 333 M CA 1.419 56.393 55.300 -0.543 0.000 1.153 333 M CB -0.325 31.817 32.600 -0.763 0.000 1.356 333 M HN -0.097 nan 8.290 nan 0.000 0.432 334 K N -0.088 119.869 120.400 -0.739 0.000 2.308 334 K HA 0.326 4.648 4.320 0.003 0.000 0.197 334 K C 0.810 177.196 176.600 -0.357 0.000 1.049 334 K CA 0.683 56.521 56.287 -0.750 0.000 0.991 334 K CB 0.040 31.888 32.500 -1.085 0.000 0.836 334 K HN 0.449 nan 8.250 nan 0.000 0.500 335 G N 1.559 110.221 108.800 -0.230 0.000 2.730 335 G HA2 -0.250 3.712 3.960 0.003 0.000 0.686 335 G HA3 -0.250 3.712 3.960 0.003 0.000 0.686 335 G C 0.247 175.131 174.900 -0.026 0.000 1.343 335 G CA 0.003 45.039 45.100 -0.107 0.000 0.826 335 G HN 0.104 nan 8.290 nan 0.000 0.582 336 Q N -0.277 119.514 119.800 -0.015 0.000 2.167 336 Q HA 0.021 4.363 4.340 0.003 0.000 0.202 336 Q C 2.409 178.419 176.000 0.017 0.000 0.970 336 Q CA 2.651 58.457 55.803 0.004 0.000 0.855 336 Q CB -0.151 28.584 28.738 -0.005 0.000 0.911 336 Q HN 0.760 nan 8.270 nan 0.000 0.438 337 E N -1.035 119.177 120.200 0.021 0.000 2.051 337 E HA -0.182 4.170 4.350 0.003 0.000 0.192 337 E C 1.643 178.271 176.600 0.046 0.000 0.991 337 E CA 1.085 57.498 56.400 0.022 0.000 0.799 337 E CB -0.256 29.456 29.700 0.019 0.000 0.748 337 E HN 0.395 nan 8.360 nan 0.000 0.449 338 F N 1.430 121.338 119.950 -0.070 0.000 2.046 338 F HA -0.255 4.272 4.527 0.001 0.000 0.297 338 F C 2.203 177.981 175.800 -0.037 0.000 1.123 338 F CA 1.305 59.266 58.000 -0.065 0.000 1.199 338 F CB -0.399 38.531 39.000 -0.116 0.000 0.972 338 F HN -0.209 nan 8.300 nan 0.000 0.474 339 V N 0.720 120.696 119.914 0.104 0.000 2.252 339 V HA -0.362 3.760 4.120 0.003 0.000 0.249 339 V C 2.129 178.183 176.094 -0.067 0.000 1.056 339 V CA 2.314 64.627 62.300 0.023 0.000 1.022 339 V CB -0.872 30.997 31.823 0.077 0.000 0.641 339 V HN 0.313 nan 8.190 nan 0.000 0.445 340 D N -0.472 119.899 120.400 -0.049 0.000 2.104 340 D HA -0.172 4.470 4.640 0.003 0.000 0.194 340 D C 2.298 178.537 176.300 -0.101 0.000 0.994 340 D CA 1.276 55.239 54.000 -0.062 0.000 0.830 340 D CB -0.329 40.446 40.800 -0.040 0.000 0.959 340 D HN 0.401 nan 8.370 nan 0.000 0.452 341 E N 0.269 120.390 120.200 -0.132 0.000 2.085 341 E HA -0.152 4.200 4.350 0.003 0.000 0.194 341 E C 2.101 178.583 176.600 -0.196 0.000 0.994 341 E CA 0.641 56.946 56.400 -0.159 0.000 0.801 341 E CB 0.003 29.605 29.700 -0.164 0.000 0.743 341 E HN 0.208 nan 8.360 nan 0.000 0.453 342 I N 1.212 121.625 120.570 -0.261 0.000 2.353 342 I HA -0.212 3.960 4.170 0.003 0.000 0.248 342 I C 2.404 178.500 176.117 -0.035 0.000 1.119 342 I CA 0.970 62.170 61.300 -0.166 0.000 1.417 342 I CB -1.271 36.559 38.000 -0.284 0.000 1.078 342 I HN 0.141 nan 8.210 nan 0.000 0.421 343 Q N 0.620 120.369 119.800 -0.085 0.000 2.167 343 Q HA -0.080 4.262 4.340 0.003 0.000 0.202 343 Q C 2.289 178.226 176.000 -0.104 0.000 0.970 343 Q CA 1.518 57.276 55.803 -0.076 0.000 0.855 343 Q CB -0.462 28.231 28.738 -0.074 0.000 0.911 343 Q HN 0.579 nan 8.270 nan 0.000 0.438 344 G N 0.597 109.321 108.800 -0.125 0.000 2.403 344 G HA2 -0.205 3.757 3.960 0.003 0.000 0.216 344 G HA3 -0.205 3.757 3.960 0.003 0.000 0.216 344 G C 1.564 176.338 174.900 -0.210 0.000 1.154 344 G CA 0.012 45.022 45.100 -0.149 0.000 0.784 344 G HN 0.194 nan 8.290 nan 0.000 0.538 345 R N -0.769 119.563 120.500 -0.281 0.000 2.148 345 R HA 0.014 4.356 4.340 0.003 0.000 0.223 345 R C -0.003 175.843 176.300 -0.756 0.000 1.088 345 R CA 0.598 56.385 56.100 -0.521 0.000 0.985 345 R CB -0.047 29.853 30.300 -0.666 0.000 0.880 345 R HN 0.484 nan 8.270 nan 0.000 0.451 346 Y N 0.372 120.559 120.300 -0.188 0.000 2.747 346 Y HA 0.264 4.816 4.550 0.002 0.000 0.362 346 Y C -1.685 174.059 175.900 -0.260 0.000 1.026 346 Y CA -2.083 55.888 58.100 -0.216 0.000 1.135 346 Y CB 1.177 39.467 38.460 -0.283 0.000 1.175 346 Y HN -0.003 nan 8.280 nan 0.000 0.643 347 P HA -0.021 nan 4.420 nan 0.000 0.245 347 P C 0.121 177.096 177.300 -0.542 0.000 1.206 347 P CA 1.140 63.981 63.100 -0.431 0.000 0.781 347 P CB 0.513 31.869 31.700 -0.573 0.000 0.994 348 H N -0.668 118.390 119.070 -0.020 0.000 2.528 348 H HA 0.214 4.773 4.556 0.004 0.000 0.256 348 H C 1.133 176.459 175.328 -0.003 0.000 1.204 348 H CA -0.681 55.362 56.048 -0.009 0.000 0.955 348 H CB 0.432 30.192 29.762 -0.003 0.000 1.817 348 H HN -0.055 nan 8.280 nan 0.000 0.579 349 L N 0.619 121.849 121.223 0.012 0.000 1.994 349 L HA -0.161 4.181 4.340 0.003 0.000 0.208 349 L C 2.352 179.274 176.870 0.087 0.000 1.071 349 L CA 1.236 56.051 54.840 -0.042 0.000 0.745 349 L CB -0.847 41.034 42.059 -0.297 0.000 0.892 349 L HN 0.289 nan 8.230 nan 0.000 0.431 350 L N -0.147 121.126 121.223 0.084 0.000 2.012 350 L HA -0.242 4.100 4.340 0.003 0.000 0.210 350 L C 2.547 179.477 176.870 0.100 0.000 1.073 350 L CA 2.015 56.919 54.840 0.107 0.000 0.748 350 L CB -0.813 41.294 42.059 0.081 0.000 0.891 350 L HN 0.475 nan 8.230 nan 0.000 0.431 351 E N -1.199 119.061 120.200 0.100 0.000 2.085 351 E HA -0.326 4.026 4.350 0.003 0.000 0.194 351 E C 2.179 178.823 176.600 0.073 0.000 0.994 351 E CA 1.383 57.831 56.400 0.079 0.000 0.801 351 E CB -0.080 29.669 29.700 0.081 0.000 0.743 351 E HN 0.632 nan 8.360 nan 0.000 0.453 352 Q N 0.243 120.103 119.800 0.100 0.000 2.030 352 Q HA -0.195 4.147 4.340 0.003 0.000 0.204 352 Q C 2.165 178.222 176.000 0.095 0.000 0.986 352 Q CA 2.232 58.095 55.803 0.100 0.000 0.843 352 Q CB -0.196 28.618 28.738 0.127 0.000 0.904 352 Q HN 0.394 nan 8.270 nan 0.000 0.420 353 L N -1.316 119.978 121.223 0.118 0.000 2.551 353 L HA 0.192 4.534 4.340 0.003 0.000 0.228 353 L C 0.106 177.006 176.870 0.051 0.000 1.153 353 L CA 0.413 55.306 54.840 0.088 0.000 0.851 353 L CB -0.609 41.508 42.059 0.098 0.000 0.959 353 L HN 0.023 nan 8.230 nan 0.000 0.451 354 L N 0.000 121.253 121.223 0.050 0.000 2.949 354 L HA 0.000 4.342 4.340 0.003 0.000 0.249 354 L CA 0.000 54.860 54.840 0.033 0.000 0.813 354 L CB 0.000 42.080 42.059 0.035 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502