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 3d9t_1_B DATA FIRST_RESID 252 DATA SEQUENCE GSSISNLSMQ THAARMRTFM YWPSSVPVQP EQLASAGFYY VGRNDDVKCF DATA SEQUENCE CCDGGLRCWE SGDDPWVEHA KWFPRCEFLI RMKGQEFVDE IQGRY 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 252 G HA2 0.000 nan 3.960 nan 0.000 0.244 252 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 252 G C 0.000 174.912 174.900 0.021 0.000 0.946 252 G CA 0.000 45.112 45.100 0.020 0.000 0.502 253 S N 0.960 116.674 115.700 0.023 0.000 2.580 253 S HA 0.692 5.166 4.470 0.006 0.000 0.274 253 S C 0.277 174.890 174.600 0.023 0.000 1.329 253 S CA 0.445 58.659 58.200 0.023 0.000 1.036 253 S CB 1.497 64.714 63.200 0.028 0.000 0.919 253 S HN 1.278 nan 8.310 nan 0.000 0.515 254 S N 0.773 116.484 115.700 0.018 0.000 2.588 254 S HA 0.557 5.031 4.470 0.006 0.000 0.269 254 S C -0.832 173.774 174.600 0.010 0.000 1.157 254 S CA -1.008 57.205 58.200 0.021 0.000 0.824 254 S CB 0.313 63.526 63.200 0.021 0.000 1.126 254 S HN 0.534 nan 8.310 nan 0.000 0.464 255 I N 2.548 123.133 120.570 0.025 0.000 2.556 255 I HA 0.121 4.295 4.170 0.006 0.000 0.284 255 I C 1.249 177.378 176.117 0.019 0.000 1.114 255 I CA -0.157 61.154 61.300 0.017 0.000 1.418 255 I CB 1.186 39.252 38.000 0.110 0.000 1.394 255 I HN 0.821 nan 8.210 nan 0.000 0.552 256 S N 3.884 119.578 115.700 -0.010 0.000 2.395 256 S HA -0.061 4.413 4.470 0.006 0.000 0.225 256 S C 0.813 175.441 174.600 0.046 0.000 1.027 256 S CA 0.940 59.147 58.200 0.012 0.000 0.965 256 S CB -0.139 63.057 63.200 -0.006 0.000 0.812 256 S HN 0.687 nan 8.310 nan 0.000 0.482 257 N N 0.627 119.379 118.700 0.087 0.000 2.648 257 N HA 0.302 5.046 4.740 0.006 0.000 0.261 257 N C 0.256 175.805 175.510 0.065 0.000 1.138 257 N CA -0.126 52.955 53.050 0.053 0.000 0.804 257 N CB 0.540 39.040 38.487 0.023 0.000 1.237 257 N HN 0.080 nan 8.380 nan 0.000 0.532 258 L N 1.068 122.310 121.223 0.032 0.000 2.131 258 L HA -0.143 4.201 4.340 0.006 0.000 0.210 258 L C 2.236 179.066 176.870 -0.067 0.000 1.092 258 L CA 1.382 56.231 54.840 0.016 0.000 0.759 258 L CB -0.330 41.734 42.059 0.008 0.000 0.903 258 L HN 0.545 nan 8.230 nan 0.000 0.435 259 S N -0.827 114.813 115.700 -0.101 0.000 2.469 259 S HA -0.114 4.359 4.470 0.006 0.000 0.238 259 S C 1.635 176.099 174.600 -0.227 0.000 0.998 259 S CA 0.797 58.910 58.200 -0.146 0.000 0.957 259 S CB -0.096 63.019 63.200 -0.141 0.000 0.764 259 S HN 0.317 nan 8.310 nan 0.000 0.514 260 M N 1.771 121.198 119.600 -0.289 0.000 2.475 260 M HA 0.181 4.664 4.480 0.006 0.000 0.261 260 M C 1.833 177.784 176.300 -0.582 0.000 1.177 260 M CA 0.098 55.154 55.300 -0.407 0.000 0.979 260 M CB -0.154 32.055 32.600 -0.652 0.000 1.482 260 M HN 0.732 nan 8.290 nan 0.000 0.484 261 Q N 0.547 120.007 119.800 -0.567 0.000 2.297 261 Q HA -0.018 4.325 4.340 0.006 0.000 0.204 261 Q C 0.481 176.012 176.000 -0.781 0.000 0.962 261 Q CA 0.987 56.195 55.803 -0.991 0.000 0.879 261 Q CB -0.406 28.104 28.738 -0.380 0.000 0.947 261 Q HN 0.400 nan 8.270 nan 0.000 0.462 262 T N -2.798 111.498 114.554 -0.430 0.000 2.907 262 T HA 0.104 4.457 4.350 0.006 0.000 0.284 262 T C 0.715 175.308 174.700 -0.179 0.000 1.004 262 T CA -0.675 61.281 62.100 -0.241 0.000 1.063 262 T CB 1.432 70.228 68.868 -0.120 0.000 0.992 262 T HN 0.217 nan 8.240 nan 0.000 0.483 263 H N 2.191 121.171 119.070 -0.149 0.000 2.353 263 H HA -0.142 4.418 4.556 0.006 0.000 0.298 263 H C 2.132 177.431 175.328 -0.050 0.000 1.103 263 H CA 2.231 58.234 56.048 -0.076 0.000 1.293 263 H CB -0.373 29.376 29.762 -0.022 0.000 1.372 263 H HN 0.840 nan 8.280 nan 0.000 0.501 264 A N 0.853 123.724 122.820 0.085 0.000 1.930 264 A HA -0.016 4.308 4.320 0.006 0.000 0.217 264 A C 2.723 180.295 177.584 -0.021 0.000 1.175 264 A CA 1.552 53.621 52.037 0.054 0.000 0.627 264 A CB -0.906 18.120 19.000 0.045 0.000 0.815 264 A HN 0.549 nan 8.150 nan 0.000 0.443 265 A N -0.065 122.715 122.820 -0.066 0.000 1.902 265 A HA -0.149 4.174 4.320 0.006 0.000 0.217 265 A C 2.242 179.774 177.584 -0.088 0.000 1.181 265 A CA 1.438 53.420 52.037 -0.091 0.000 0.623 265 A CB -0.456 18.458 19.000 -0.143 0.000 0.818 265 A HN 0.538 nan 8.150 nan 0.000 0.443 266 R N -1.336 119.098 120.500 -0.109 0.000 2.096 266 R HA -0.063 4.281 4.340 0.006 0.000 0.235 266 R C 2.097 178.467 176.300 0.117 0.000 1.127 266 R CA 1.419 57.511 56.100 -0.014 0.000 0.968 266 R CB -0.339 29.946 30.300 -0.026 0.000 0.861 266 R HN 0.396 nan 8.270 nan 0.000 0.440 267 M N 0.324 119.927 119.600 0.004 0.000 2.159 267 M HA -0.124 4.359 4.480 0.006 0.000 0.263 267 M C 1.985 178.384 176.300 0.164 0.000 1.063 267 M CA 1.505 56.857 55.300 0.085 0.000 1.110 267 M CB -0.645 31.929 32.600 -0.043 0.000 1.374 267 M HN 0.090 nan 8.290 nan 0.000 0.411 268 R N -0.343 120.203 120.500 0.077 0.000 2.193 268 R HA -0.096 4.248 4.340 0.006 0.000 0.229 268 R C 1.981 178.332 176.300 0.085 0.000 1.110 268 R CA 1.810 57.951 56.100 0.068 0.000 0.988 268 R CB -0.621 29.696 30.300 0.028 0.000 0.871 268 R HN 0.548 nan 8.270 nan 0.000 0.458 269 T N -2.379 112.203 114.554 0.046 0.000 3.072 269 T HA -0.053 4.301 4.350 0.006 0.000 0.266 269 T C 1.215 175.910 174.700 -0.008 0.000 1.127 269 T CA 0.701 62.792 62.100 -0.015 0.000 1.107 269 T CB -0.189 68.610 68.868 -0.116 0.000 0.910 269 T HN 0.063 nan 8.240 nan 0.000 0.513 270 F N 0.676 120.698 119.950 0.120 0.000 2.692 270 F HA 0.476 5.006 4.527 0.006 0.000 0.303 270 F C 1.988 177.861 175.800 0.122 0.000 1.114 270 F CA -0.620 57.424 58.000 0.073 0.000 1.361 270 F CB -0.395 38.484 39.000 -0.202 0.000 1.063 270 F HN 0.099 nan 8.300 nan 0.000 0.550 271 M N -0.463 119.280 119.600 0.239 0.000 2.089 271 M HA -0.314 4.170 4.480 0.006 0.000 0.257 271 M C 1.000 177.301 176.300 0.001 0.000 1.071 271 M CA 2.264 57.615 55.300 0.084 0.000 1.096 271 M CB -0.286 32.342 32.600 0.045 0.000 1.330 271 M HN 0.222 nan 8.290 nan 0.000 0.403 272 Y N -1.118 119.334 120.300 0.253 0.000 2.493 272 Y HA 0.094 4.645 4.550 0.001 0.000 0.275 272 Y C 0.252 176.302 175.900 0.250 0.000 1.183 272 Y CA -0.557 57.694 58.100 0.252 0.000 1.258 272 Y CB -0.352 38.270 38.460 0.270 0.000 1.108 272 Y HN 0.358 nan 8.280 nan 0.000 0.521 273 W N 4.836 126.137 121.300 0.001 0.000 2.343 273 W HA 0.051 4.714 4.660 0.004 0.000 0.337 273 W C -2.518 173.931 176.519 -0.117 0.000 1.320 273 W CA -1.625 55.538 57.345 -0.304 0.000 1.290 273 W CB 0.745 30.137 29.460 -0.112 0.000 1.206 273 W HN 0.047 nan 8.180 nan 0.000 0.565 274 P HA -0.055 nan 4.420 nan 0.000 0.266 274 P C 0.736 177.794 177.300 -0.404 0.000 1.215 274 P CA 0.462 63.324 63.100 -0.396 0.000 0.763 274 P CB 0.857 32.309 31.700 -0.413 0.000 0.806 275 S N 1.336 116.938 115.700 -0.163 0.000 2.474 275 S HA -0.150 4.324 4.470 0.006 0.000 0.235 275 S C 1.740 176.285 174.600 -0.092 0.000 0.997 275 S CA 1.079 59.230 58.200 -0.082 0.000 0.949 275 S CB -1.029 62.154 63.200 -0.028 0.000 0.766 275 S HN 0.493 nan 8.310 nan 0.000 0.517 276 S N 0.929 116.553 115.700 -0.126 0.000 2.447 276 S HA 0.050 4.524 4.470 0.006 0.000 0.233 276 S C 0.680 175.219 174.600 -0.101 0.000 1.006 276 S CA 0.184 58.326 58.200 -0.096 0.000 0.957 276 S CB -0.797 62.346 63.200 -0.094 0.000 0.773 276 S HN 0.336 nan 8.310 nan 0.000 0.507 277 V N 4.369 124.171 119.914 -0.187 0.000 2.530 277 V HA 0.232 4.356 4.120 0.006 0.000 0.282 277 V C -1.071 175.037 176.094 0.023 0.000 1.048 277 V CA -1.538 60.688 62.300 -0.123 0.000 0.997 277 V CB 1.118 32.740 31.823 -0.336 0.000 0.987 277 V HN 0.268 nan 8.190 nan 0.000 0.477 278 P HA 0.018 nan 4.420 nan 0.000 0.233 278 P C 0.227 177.590 177.300 0.106 0.000 1.167 278 P CA 0.510 63.661 63.100 0.085 0.000 0.770 278 P CB 0.289 32.039 31.700 0.083 0.000 0.837 279 V N 1.955 121.959 119.914 0.149 0.000 2.509 279 V HA 0.185 4.309 4.120 0.006 0.000 0.284 279 V C 0.502 176.612 176.094 0.026 0.000 1.047 279 V CA -0.421 61.916 62.300 0.063 0.000 0.952 279 V CB 1.301 33.125 31.823 0.001 0.000 0.988 279 V HN -0.024 nan 8.190 nan 0.000 0.469 280 Q N 4.898 124.623 119.800 -0.124 0.000 2.214 280 Q HA 0.353 4.697 4.340 0.006 0.000 0.251 280 Q C -1.743 173.904 176.000 -0.588 0.000 0.936 280 Q CA -2.363 53.309 55.803 -0.218 0.000 0.894 280 Q CB 1.257 29.911 28.738 -0.142 0.000 1.252 280 Q HN 0.308 nan 8.270 nan 0.000 0.448 281 P HA -0.253 nan 4.420 nan 0.000 0.216 281 P C 1.061 177.796 177.300 -0.941 0.000 1.157 281 P CA 1.691 63.918 63.100 -1.455 0.000 0.880 281 P CB 0.423 31.484 31.700 -1.065 0.000 0.791 282 E N -0.042 119.870 120.200 -0.480 0.000 2.085 282 E HA -0.242 4.112 4.350 0.006 0.000 0.194 282 E C 2.027 178.507 176.600 -0.200 0.000 0.994 282 E CA 1.660 57.917 56.400 -0.239 0.000 0.801 282 E CB -0.793 28.852 29.700 -0.093 0.000 0.743 282 E HN 0.287 nan 8.360 nan 0.000 0.453 283 Q N -0.292 119.359 119.800 -0.247 0.000 2.079 283 Q HA -0.101 4.242 4.340 0.006 0.000 0.200 283 Q C 2.419 178.268 176.000 -0.252 0.000 0.974 283 Q CA 1.566 57.262 55.803 -0.178 0.000 0.840 283 Q CB -0.130 28.512 28.738 -0.160 0.000 0.898 283 Q HN 0.337 nan 8.270 nan 0.000 0.430 284 L N 0.072 121.032 121.223 -0.438 0.000 2.044 284 L HA -0.128 4.216 4.340 0.006 0.000 0.205 284 L C 2.533 179.313 176.870 -0.151 0.000 1.075 284 L CA 0.971 55.599 54.840 -0.353 0.000 0.747 284 L CB -0.574 41.062 42.059 -0.705 0.000 0.903 284 L HN 0.193 nan 8.230 nan 0.000 0.435 285 A N -0.696 121.935 122.820 -0.316 0.000 1.933 285 A HA -0.204 4.119 4.320 0.006 0.000 0.218 285 A C 2.494 180.011 177.584 -0.111 0.000 1.175 285 A CA 2.086 53.985 52.037 -0.229 0.000 0.628 285 A CB -0.664 18.006 19.000 -0.549 0.000 0.814 285 A HN 0.371 nan 8.150 nan 0.000 0.444 286 S N -0.407 115.301 115.700 0.013 0.000 2.400 286 S HA -0.024 4.449 4.470 0.006 0.000 0.232 286 S C 1.843 176.437 174.600 -0.010 0.000 1.025 286 S CA 1.119 59.442 58.200 0.206 0.000 0.993 286 S CB -0.276 63.035 63.200 0.185 0.000 0.808 286 S HN 0.796 nan 8.310 nan 0.000 0.478 287 A N -0.155 122.403 122.820 -0.438 0.000 2.337 287 A HA 0.556 4.879 4.320 0.006 0.000 0.227 287 A C 1.447 178.754 177.584 -0.462 0.000 1.259 287 A CA 0.612 51.919 52.037 -1.217 0.000 0.870 287 A CB -0.560 17.772 19.000 -1.114 0.000 0.927 287 A HN 0.762 nan 8.150 nan 0.000 0.497 288 G N -1.858 106.875 108.800 -0.112 0.000 2.179 288 G HA2 -0.203 3.760 3.960 0.006 0.000 0.220 288 G HA3 -0.203 3.760 3.960 0.006 0.000 0.220 288 G C -0.124 174.715 174.900 -0.103 0.000 0.990 288 G CA -0.080 44.966 45.100 -0.091 0.000 0.646 288 G HN 0.285 nan 8.290 nan 0.000 0.517 289 F N 0.932 120.952 119.950 0.118 0.000 2.379 289 F HA 0.725 5.256 4.527 0.005 0.000 0.332 289 F C 0.581 176.500 175.800 0.198 0.000 1.096 289 F CA -1.099 56.950 58.000 0.082 0.000 1.105 289 F CB 0.892 39.894 39.000 0.004 0.000 1.189 289 F HN 0.290 nan 8.300 nan 0.000 0.515 290 Y N 0.550 120.997 120.300 0.245 0.000 2.545 290 Y HA 0.586 5.139 4.550 0.005 0.000 0.348 290 Y C -1.514 174.286 175.900 -0.166 0.000 1.002 290 Y CA -2.146 55.941 58.100 -0.023 0.000 1.039 290 Y CB 0.466 38.895 38.460 -0.052 0.000 1.271 290 Y HN 0.526 nan 8.280 nan 0.000 0.467 291 Y N 3.103 122.965 120.300 -0.731 0.000 2.335 291 Y HA 0.385 4.938 4.550 0.005 0.000 0.331 291 Y C 0.810 176.629 175.900 -0.135 0.000 1.094 291 Y CA -1.199 56.605 58.100 -0.493 0.000 1.253 291 Y CB 1.620 39.643 38.460 -0.729 0.000 1.203 291 Y HN 0.694 nan 8.280 nan 0.000 0.508 292 V N 2.737 122.451 119.914 -0.334 0.000 3.596 292 V HA 0.368 4.491 4.120 0.006 0.000 0.289 292 V C 1.071 176.826 176.094 -0.566 0.000 1.336 292 V CA 0.492 62.598 62.300 -0.323 0.000 1.137 292 V CB -0.295 31.430 31.823 -0.162 0.000 0.966 292 V HN 1.323 nan 8.190 nan 0.000 0.428 293 G N 0.935 108.921 108.800 -1.355 0.000 2.141 293 G HA2 -0.236 3.728 3.960 0.006 0.000 0.242 293 G HA3 -0.236 3.728 3.960 0.006 0.000 0.242 293 G C 0.107 174.698 174.900 -0.515 0.000 0.982 293 G CA 0.256 44.767 45.100 -0.981 0.000 0.662 293 G HN 0.685 nan 8.290 nan 0.000 0.527 294 R N -0.044 120.220 120.500 -0.393 0.000 2.575 294 R HA 0.536 4.879 4.340 0.006 0.000 0.293 294 R C 0.849 177.234 176.300 0.142 0.000 0.983 294 R CA -0.551 55.513 56.100 -0.060 0.000 0.887 294 R CB 1.159 31.422 30.300 -0.062 0.000 1.184 294 R HN 0.131 nan 8.270 nan 0.000 0.445 295 N N 1.646 120.425 118.700 0.132 0.000 1.127 295 N HA -0.255 4.489 4.740 0.006 0.000 0.124 295 N C -0.041 175.545 175.510 0.127 0.000 0.690 295 N CA 2.194 55.299 53.050 0.091 0.000 0.874 295 N CB -0.540 37.975 38.487 0.047 0.000 1.192 295 N HN 0.886 nan 8.380 nan 0.000 0.573 296 D N 0.951 121.407 120.400 0.092 0.000 2.772 296 D HA 0.230 4.873 4.640 0.006 0.000 0.272 296 D C -1.057 175.546 176.300 0.506 0.000 1.314 296 D CA -0.286 53.757 54.000 0.071 0.000 0.835 296 D CB -0.599 40.113 40.800 -0.147 0.000 1.080 296 D HN 0.163 nan 8.370 nan 0.000 0.482 297 D N 0.892 121.575 120.400 0.472 0.000 2.317 297 D HA 0.250 4.894 4.640 0.006 0.000 0.252 297 D C 0.553 177.093 176.300 0.401 0.000 1.174 297 D CA -0.222 53.980 54.000 0.337 0.000 0.866 297 D CB 1.908 42.792 40.800 0.139 0.000 1.127 297 D HN 0.212 nan 8.370 nan 0.000 0.467 298 V N -0.511 119.588 119.914 0.307 0.000 2.960 298 V HA 0.693 4.816 4.120 0.006 0.000 0.315 298 V C -0.450 175.630 176.094 -0.023 0.000 1.087 298 V CA -0.888 61.483 62.300 0.118 0.000 0.982 298 V CB 2.469 34.368 31.823 0.127 0.000 1.039 298 V HN 0.268 nan 8.190 nan 0.000 0.437 299 K N 1.174 121.415 120.400 -0.265 0.000 2.435 299 K HA 0.593 4.917 4.320 0.006 0.000 0.251 299 K C -1.345 175.181 176.600 -0.124 0.000 0.954 299 K CA -0.499 55.644 56.287 -0.240 0.000 0.820 299 K CB 2.224 34.465 32.500 -0.431 0.000 1.292 299 K HN 0.983 nan 8.250 nan 0.000 0.436 300 C N 3.538 122.839 119.300 0.001 0.000 2.514 300 C HA 0.230 4.694 4.460 0.006 0.000 0.392 300 C C 1.878 176.893 174.990 0.042 0.000 1.294 300 C CA -0.622 58.330 59.018 -0.110 0.000 1.957 300 C CB -1.223 26.349 27.740 -0.280 0.000 2.541 300 C HN 0.923 nan 8.230 nan 0.000 0.569 301 F N 3.805 123.825 119.950 0.115 0.000 2.293 301 F HA 0.037 4.568 4.527 0.006 0.000 0.300 301 F C 1.817 177.617 175.800 0.000 0.000 1.086 301 F CA 1.524 59.597 58.000 0.122 0.000 1.375 301 F CB -0.976 37.984 39.000 -0.068 0.000 1.045 301 F HN 0.604 nan 8.300 nan 0.000 0.516 302 C N 0.880 119.475 119.300 -1.175 0.000 2.611 302 C HA 0.019 4.482 4.460 0.006 0.000 0.283 302 C C 3.076 177.879 174.990 -0.313 0.000 1.340 302 C CA 0.844 59.347 59.018 -0.859 0.000 1.716 302 C CB -1.110 26.030 27.740 -1.000 0.000 2.134 302 C HN 0.764 nan 8.230 nan 0.000 0.526 303 C N -0.531 118.636 119.300 -0.223 0.000 2.696 303 C HA 0.337 4.801 4.460 0.006 0.000 0.264 303 C C 1.204 176.098 174.990 -0.161 0.000 1.288 303 C CA 0.728 59.674 59.018 -0.120 0.000 1.717 303 C CB -1.147 26.575 27.740 -0.030 0.000 1.893 303 C HN 0.707 nan 8.230 nan 0.000 0.577 304 D N 0.340 120.637 120.400 -0.171 0.000 3.059 304 D HA -0.074 4.569 4.640 0.006 0.000 0.220 304 D C 0.697 176.824 176.300 -0.287 0.000 1.169 304 D CA 1.311 55.220 54.000 -0.151 0.000 0.902 304 D CB -1.333 39.418 40.800 -0.082 0.000 1.116 304 D HN 0.860 nan 8.370 nan 0.000 0.417 305 G N -0.310 108.133 108.800 -0.595 0.000 2.432 305 G HA2 0.491 4.454 3.960 0.006 0.000 0.239 305 G HA3 0.491 4.454 3.960 0.006 0.000 0.239 305 G C 0.550 175.133 174.900 -0.528 0.000 1.291 305 G CA 0.153 44.527 45.100 -1.210 0.000 0.863 305 G HN 0.399 nan 8.290 nan 0.000 0.560 306 G N 0.310 108.997 108.800 -0.188 0.000 2.461 306 G HA2 0.604 4.568 3.960 0.006 0.000 0.323 306 G HA3 0.604 4.568 3.960 0.006 0.000 0.323 306 G C -0.802 174.157 174.900 0.098 0.000 1.229 306 G CA -0.656 44.443 45.100 -0.001 0.000 0.941 306 G HN 0.615 nan 8.290 nan 0.000 0.477 307 L N 1.337 122.580 121.223 0.034 0.000 2.401 307 L HA 0.759 5.102 4.340 0.006 0.000 0.266 307 L C 0.197 177.008 176.870 -0.099 0.000 0.991 307 L CA -1.042 53.701 54.840 -0.161 0.000 0.818 307 L CB 2.670 44.539 42.059 -0.317 0.000 1.321 307 L HN 0.881 nan 8.230 nan 0.000 0.413 308 R N 0.397 120.707 120.500 -0.317 0.000 2.906 308 R HA 0.636 4.979 4.340 0.006 0.000 0.258 308 R C -0.719 175.357 176.300 -0.374 0.000 1.156 308 R CA -0.769 55.231 56.100 -0.166 0.000 0.996 308 R CB 1.084 31.353 30.300 -0.052 0.000 1.259 308 R HN 0.543 nan 8.270 nan 0.000 0.462 309 C N -0.430 118.792 119.300 -0.130 0.000 4.209 309 C HA -0.088 4.375 4.460 0.006 0.000 0.305 309 C C -0.585 174.315 174.990 -0.150 0.000 1.339 309 C CA 0.004 58.953 59.018 -0.116 0.000 2.062 309 C CB -2.574 25.077 27.740 -0.149 0.000 1.307 309 C HN 0.633 nan 8.230 nan 0.000 0.706 310 W N 1.277 122.584 121.300 0.011 0.000 2.251 310 W HA 0.450 5.114 4.660 0.006 0.000 0.327 310 W C 0.731 177.272 176.519 0.036 0.000 1.361 310 W CA 0.239 57.611 57.345 0.045 0.000 1.234 310 W CB 0.392 29.923 29.460 0.117 0.000 1.212 310 W HN 0.423 nan 8.180 nan 0.000 0.557 311 E N 1.394 121.739 120.200 0.241 0.000 2.263 311 E HA 0.260 4.614 4.350 0.006 0.000 0.264 311 E C -0.555 176.150 176.600 0.175 0.000 0.923 311 E CA -1.151 55.342 56.400 0.155 0.000 0.802 311 E CB 1.783 31.537 29.700 0.090 0.000 1.228 311 E HN 0.196 nan 8.360 nan 0.000 0.417 312 S N 0.364 116.138 115.700 0.123 0.000 2.575 312 S HA 0.203 4.677 4.470 0.006 0.000 0.295 312 S C 1.086 175.756 174.600 0.117 0.000 1.267 312 S CA 1.301 59.567 58.200 0.110 0.000 1.074 312 S CB -0.301 62.944 63.200 0.077 0.000 0.829 312 S HN 0.823 nan 8.310 nan 0.000 0.497 313 G N 4.071 112.947 108.800 0.126 0.000 2.176 313 G HA2 -0.197 3.767 3.960 0.006 0.000 0.253 313 G HA3 -0.197 3.767 3.960 0.006 0.000 0.253 313 G C -0.269 174.732 174.900 0.168 0.000 0.979 313 G CA 0.097 45.273 45.100 0.127 0.000 0.641 313 G HN 0.714 nan 8.290 nan 0.000 0.530 314 D N 1.246 121.777 120.400 0.218 0.000 2.424 314 D HA 0.418 5.061 4.640 0.006 0.000 0.244 314 D C -0.116 176.372 176.300 0.314 0.000 1.134 314 D CA 0.247 54.425 54.000 0.296 0.000 0.881 314 D CB 1.073 42.143 40.800 0.449 0.000 1.191 314 D HN 0.219 nan 8.370 nan 0.000 0.445 315 D N 2.690 123.286 120.400 0.326 0.000 2.392 315 D HA 0.205 4.848 4.640 0.006 0.000 0.228 315 D C -1.977 174.591 176.300 0.447 0.000 1.074 315 D CA -2.270 51.931 54.000 0.334 0.000 0.838 315 D CB 1.841 42.835 40.800 0.324 0.000 1.067 315 D HN -0.064 nan 8.370 nan 0.000 0.511 316 P HA -0.073 nan 4.420 nan 0.000 0.216 316 P C 1.123 178.799 177.300 0.627 0.000 1.150 316 P CA 1.114 64.509 63.100 0.491 0.000 0.837 316 P CB 0.113 31.906 31.700 0.154 0.000 0.786 317 W N -0.927 120.668 121.300 0.491 0.000 2.381 317 W HA -0.135 4.529 4.660 0.007 0.000 0.301 317 W C 2.187 179.066 176.519 0.600 0.000 1.205 317 W CA 0.230 57.867 57.345 0.487 0.000 1.285 317 W CB -0.844 28.754 29.460 0.230 0.000 1.133 317 W HN -0.265 nan 8.180 nan 0.000 0.521 318 V N 0.414 120.789 119.914 0.769 0.000 2.295 318 V HA -0.278 3.845 4.120 0.006 0.000 0.246 318 V C 2.214 178.534 176.094 0.378 0.000 1.049 318 V CA 1.805 64.415 62.300 0.518 0.000 1.024 318 V CB -0.801 31.240 31.823 0.362 0.000 0.648 318 V HN 0.088 nan 8.190 nan 0.000 0.447 319 E N -0.462 119.990 120.200 0.419 0.000 2.118 319 E HA -0.252 4.101 4.350 0.006 0.000 0.195 319 E C 2.082 178.956 176.600 0.457 0.000 0.992 319 E CA 1.650 58.256 56.400 0.344 0.000 0.804 319 E CB -0.476 29.428 29.700 0.340 0.000 0.741 319 E HN 0.794 nan 8.360 nan 0.000 0.458 320 H N -0.016 119.425 119.070 0.617 0.000 2.353 320 H HA -0.067 4.493 4.556 0.006 0.000 0.300 320 H C 1.933 177.542 175.328 0.467 0.000 1.090 320 H CA 1.428 57.909 56.048 0.723 0.000 1.327 320 H CB 0.235 30.473 29.762 0.793 0.000 1.383 320 H HN 0.199 nan 8.280 nan 0.000 0.508 321 A N 0.512 123.662 122.820 0.550 0.000 1.970 321 A HA -0.100 4.224 4.320 0.006 0.000 0.216 321 A C 2.187 179.804 177.584 0.055 0.000 1.170 321 A CA 1.240 53.454 52.037 0.294 0.000 0.645 321 A CB -0.330 18.792 19.000 0.202 0.000 0.816 321 A HN 0.421 nan 8.150 nan 0.000 0.447 322 K N -1.304 119.041 120.400 -0.092 0.000 2.026 322 K HA -0.184 4.139 4.320 0.006 0.000 0.208 322 K C 1.657 177.884 176.600 -0.622 0.000 1.048 322 K CA 1.877 57.864 56.287 -0.500 0.000 0.929 322 K CB -0.268 31.700 32.500 -0.887 0.000 0.713 322 K HN 0.669 nan 8.250 nan 0.000 0.439 323 W N -0.997 120.085 121.300 -0.364 0.000 2.683 323 W HA 0.178 4.842 4.660 0.007 0.000 0.267 323 W C 0.109 176.296 176.519 -0.554 0.000 1.243 323 W CA -0.676 56.269 57.345 -0.668 0.000 1.380 323 W CB 0.510 29.223 29.460 -1.246 0.000 1.063 323 W HN -0.105 nan 8.180 nan 0.000 0.599 324 F N 0.839 121.021 119.950 0.387 0.000 2.577 324 F HA 0.336 4.867 4.527 0.006 0.000 0.342 324 F C -1.789 174.182 175.800 0.285 0.000 1.479 324 F CA -3.179 55.023 58.000 0.335 0.000 1.110 324 F CB -0.255 38.992 39.000 0.411 0.000 1.306 324 F HN -0.257 nan 8.300 nan 0.000 0.554 325 P HA -0.110 nan 4.420 nan 0.000 0.226 325 P C 0.969 178.377 177.300 0.181 0.000 1.153 325 P CA 1.084 64.307 63.100 0.204 0.000 0.777 325 P CB 0.292 32.057 31.700 0.108 0.000 0.794 326 R N -0.964 119.651 120.500 0.191 0.000 2.334 326 R HA 0.120 4.463 4.340 0.006 0.000 0.220 326 R C 0.658 177.042 176.300 0.140 0.000 0.917 326 R CA -0.248 55.935 56.100 0.139 0.000 1.073 326 R CB -0.711 29.659 30.300 0.118 0.000 1.056 326 R HN 0.178 nan 8.270 nan 0.000 0.506 327 C N 2.340 121.755 119.300 0.193 0.000 2.633 327 C HA 0.033 4.496 4.460 0.006 0.000 0.415 327 C C 1.898 176.947 174.990 0.100 0.000 1.393 327 C CA -0.376 58.738 59.018 0.159 0.000 1.700 327 C CB 0.231 28.117 27.740 0.244 0.000 2.541 327 C HN 0.506 nan 8.230 nan 0.000 0.603 328 E N 3.274 123.522 120.200 0.080 0.000 2.106 328 E HA -0.160 4.194 4.350 0.006 0.000 0.192 328 E C 1.501 178.163 176.600 0.103 0.000 0.984 328 E CA 1.304 57.749 56.400 0.074 0.000 0.806 328 E CB -0.322 29.419 29.700 0.068 0.000 0.750 328 E HN 0.954 nan 8.360 nan 0.000 0.458 329 F N 1.785 121.713 119.950 -0.037 0.000 2.102 329 F HA -0.198 4.333 4.527 0.007 0.000 0.298 329 F C 2.261 178.090 175.800 0.050 0.000 1.105 329 F CA 1.041 59.054 58.000 0.023 0.000 1.239 329 F CB -0.377 38.599 39.000 -0.040 0.000 0.991 329 F HN 0.008 nan 8.300 nan 0.000 0.474 330 L N 0.780 121.990 121.223 -0.022 0.000 2.012 330 L HA -0.212 4.132 4.340 0.006 0.000 0.210 330 L C 2.208 178.973 176.870 -0.176 0.000 1.073 330 L CA 2.025 56.797 54.840 -0.113 0.000 0.748 330 L CB -0.975 41.025 42.059 -0.098 0.000 0.891 330 L HN 0.287 nan 8.230 nan 0.000 0.431 331 I N -0.638 119.891 120.570 -0.069 0.000 2.163 331 I HA -0.304 3.870 4.170 0.006 0.000 0.243 331 I C 2.659 178.704 176.117 -0.121 0.000 1.085 331 I CA 1.498 62.764 61.300 -0.058 0.000 1.347 331 I CB -0.345 37.654 38.000 -0.001 0.000 1.044 331 I HN 0.267 nan 8.210 nan 0.000 0.408 332 R N -0.241 120.183 120.500 -0.126 0.000 2.115 332 R HA -0.074 4.270 4.340 0.006 0.000 0.230 332 R C 2.170 178.325 176.300 -0.240 0.000 1.111 332 R CA 1.085 57.104 56.100 -0.134 0.000 0.976 332 R CB -0.130 30.133 30.300 -0.062 0.000 0.870 332 R HN 0.304 nan 8.270 nan 0.000 0.445 333 M N 0.073 119.424 119.600 -0.415 0.000 2.287 333 M HA -0.007 4.476 4.480 0.006 0.000 0.266 333 M C 1.495 177.442 176.300 -0.588 0.000 1.079 333 M CA 1.490 56.479 55.300 -0.517 0.000 1.146 333 M CB -0.083 32.083 32.600 -0.724 0.000 1.374 333 M HN -0.103 nan 8.290 nan 0.000 0.435 334 K N -0.363 119.645 120.400 -0.654 0.000 2.399 334 K HA 0.378 4.702 4.320 0.006 0.000 0.196 334 K C 0.537 176.932 176.600 -0.342 0.000 1.103 334 K CA 0.616 56.471 56.287 -0.720 0.000 0.986 334 K CB 0.715 32.556 32.500 -1.100 0.000 0.952 334 K HN 0.394 nan 8.250 nan 0.000 0.541 335 G N 2.028 110.707 108.800 -0.202 0.000 2.719 335 G HA2 -0.231 3.733 3.960 0.006 0.000 0.686 335 G HA3 -0.231 3.733 3.960 0.006 0.000 0.686 335 G C 0.239 175.147 174.900 0.013 0.000 1.201 335 G CA -0.073 44.981 45.100 -0.076 0.000 0.768 335 G HN 0.081 nan 8.290 nan 0.000 0.629 336 Q N 0.023 119.828 119.800 0.008 0.000 2.181 336 Q HA -0.051 4.293 4.340 0.006 0.000 0.205 336 Q C 2.372 178.392 176.000 0.034 0.000 0.980 336 Q CA 2.825 58.644 55.803 0.026 0.000 0.862 336 Q CB -0.108 28.637 28.738 0.012 0.000 0.905 336 Q HN 0.809 nan 8.270 nan 0.000 0.429 337 E N -1.061 119.159 120.200 0.034 0.000 2.106 337 E HA -0.173 4.181 4.350 0.006 0.000 0.192 337 E C 1.644 178.279 176.600 0.058 0.000 0.984 337 E CA 0.964 57.382 56.400 0.031 0.000 0.806 337 E CB -0.263 29.451 29.700 0.023 0.000 0.750 337 E HN 0.431 nan 8.360 nan 0.000 0.458 338 F N 1.411 121.322 119.950 -0.064 0.000 2.146 338 F HA -0.182 4.348 4.527 0.006 0.000 0.298 338 F C 2.110 177.891 175.800 -0.030 0.000 1.096 338 F CA 0.963 58.926 58.000 -0.062 0.000 1.275 338 F CB -0.139 38.792 39.000 -0.114 0.000 1.008 338 F HN -0.235 nan 8.300 nan 0.000 0.480 339 V N 0.611 120.549 119.914 0.040 0.000 2.343 339 V HA -0.287 3.837 4.120 0.006 0.000 0.247 339 V C 2.008 178.038 176.094 -0.108 0.000 1.051 339 V CA 2.196 64.467 62.300 -0.049 0.000 1.036 339 V CB -0.746 31.119 31.823 0.070 0.000 0.654 339 V HN 0.282 nan 8.190 nan 0.000 0.451 340 D N -0.513 119.849 120.400 -0.064 0.000 2.144 340 D HA -0.147 4.496 4.640 0.006 0.000 0.199 340 D C 2.241 178.480 176.300 -0.101 0.000 0.984 340 D CA 0.937 54.901 54.000 -0.060 0.000 0.834 340 D CB -0.192 40.587 40.800 -0.034 0.000 0.955 340 D HN 0.402 nan 8.370 nan 0.000 0.465 341 E N 0.463 120.577 120.200 -0.143 0.000 2.051 341 E HA -0.134 4.220 4.350 0.006 0.000 0.192 341 E C 2.143 178.616 176.600 -0.211 0.000 0.991 341 E CA 0.531 56.832 56.400 -0.165 0.000 0.799 341 E CB 0.049 29.650 29.700 -0.165 0.000 0.748 341 E HN 0.161 nan 8.360 nan 0.000 0.449 342 I N 1.516 121.898 120.570 -0.313 0.000 2.179 342 I HA -0.252 3.922 4.170 0.006 0.000 0.242 342 I C 2.481 178.553 176.117 -0.075 0.000 1.088 342 I CA 1.117 62.279 61.300 -0.230 0.000 1.357 342 I CB -1.381 36.428 38.000 -0.318 0.000 1.051 342 I HN 0.178 nan 8.210 nan 0.000 0.409 343 Q N 0.531 120.286 119.800 -0.076 0.000 2.135 343 Q HA -0.127 4.217 4.340 0.006 0.000 0.204 343 Q C 2.200 178.183 176.000 -0.027 0.000 0.981 343 Q CA 1.659 57.452 55.803 -0.018 0.000 0.856 343 Q CB -0.592 28.128 28.738 -0.030 0.000 0.902 343 Q HN 0.601 nan 8.270 nan 0.000 0.425 344 G N 0.154 108.906 108.800 -0.079 0.000 2.744 344 G HA2 -0.164 3.799 3.960 0.006 0.000 0.211 344 G HA3 -0.164 3.799 3.960 0.006 0.000 0.211 344 G C 1.386 176.191 174.900 -0.158 0.000 1.143 344 G CA -0.149 44.895 45.100 -0.094 0.000 0.788 344 G HN 0.251 nan 8.290 nan 0.000 0.534 345 R N -1.307 119.040 120.500 -0.255 0.000 2.236 345 R HA 0.144 4.488 4.340 0.006 0.000 0.208 345 R C -0.054 175.854 176.300 -0.653 0.000 1.036 345 R CA 0.439 56.235 56.100 -0.508 0.000 1.001 345 R CB 0.033 29.880 30.300 -0.755 0.000 0.896 345 R HN 0.458 nan 8.270 nan 0.000 0.464 346 Y N 0.000 120.225 120.300 -0.124 0.000 2.660 346 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 346 Y CA 0.000 58.022 58.100 -0.130 0.000 1.940 346 Y CB 0.000 38.340 38.460 -0.200 0.000 1.050 346 Y HN 0.000 nan 8.280 nan 0.000 0.758