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_C DATA FIRST_RESID 254 DATA SEQUENCE SISNLSMQTH AARMRTFMYW PSSVPVQPEQ LASAGFYYVG RNDDVKCFCC DATA SEQUENCE DGGLRCWESG DDPWVEHAKW FPRCEFLIRM KGQEFVDEIQ GRYPHLLEQL DATA SEQUENCE LST 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 0.000 174.617 174.600 0.028 0.000 1.055 254 S CA 0.000 58.221 58.200 0.035 0.000 1.107 254 S CB 0.000 63.216 63.200 0.027 0.000 0.593 255 I N 2.007 122.596 120.570 0.031 0.000 2.548 255 I HA 0.453 4.622 4.170 -0.003 0.000 0.287 255 I C 0.928 177.064 176.117 0.032 0.000 1.103 255 I CA -0.555 60.765 61.300 0.033 0.000 1.049 255 I CB 2.282 40.355 38.000 0.121 0.000 1.232 255 I HN 0.810 nan 8.210 nan 0.000 0.429 256 S N 3.963 119.669 115.700 0.011 0.000 2.414 256 S HA 0.072 4.541 4.470 -0.003 0.000 0.227 256 S C 0.759 175.392 174.600 0.055 0.000 1.022 256 S CA 1.101 59.317 58.200 0.027 0.000 0.958 256 S CB -0.009 63.198 63.200 0.013 0.000 0.797 256 S HN 0.649 nan 8.310 nan 0.000 0.493 257 N N 1.371 120.124 118.700 0.088 0.000 2.609 257 N HA 0.221 4.959 4.740 -0.003 0.000 0.268 257 N C 0.295 175.832 175.510 0.046 0.000 1.106 257 N CA -0.350 52.729 53.050 0.048 0.000 0.823 257 N CB 0.929 39.422 38.487 0.010 0.000 1.263 257 N HN 0.115 nan 8.380 nan 0.000 0.533 258 L N 1.364 122.596 121.223 0.014 0.000 2.201 258 L HA -0.092 4.246 4.340 -0.003 0.000 0.212 258 L C 2.068 178.898 176.870 -0.066 0.000 1.105 258 L CA 1.314 56.154 54.840 -0.000 0.000 0.775 258 L CB -1.115 40.944 42.059 -0.000 0.000 0.913 258 L HN 0.556 nan 8.230 nan 0.000 0.440 259 S N -1.635 114.001 115.700 -0.106 0.000 2.489 259 S HA -0.040 4.428 4.470 -0.003 0.000 0.228 259 S C 1.496 175.958 174.600 -0.229 0.000 0.995 259 S CA 0.438 58.549 58.200 -0.149 0.000 0.934 259 S CB -0.026 63.090 63.200 -0.140 0.000 0.771 259 S HN 0.281 nan 8.310 nan 0.000 0.522 260 M N 1.124 120.548 119.600 -0.294 0.000 2.560 260 M HA 0.304 4.783 4.480 -0.003 0.000 0.297 260 M C 1.357 177.315 176.300 -0.569 0.000 1.201 260 M CA 0.016 55.073 55.300 -0.405 0.000 0.973 260 M CB -0.397 31.809 32.600 -0.657 0.000 1.401 260 M HN 0.417 nan 8.290 nan 0.000 0.497 261 Q N 0.787 120.262 119.800 -0.541 0.000 2.170 261 Q HA -0.075 4.264 4.340 -0.003 0.000 0.203 261 Q C 0.634 176.192 176.000 -0.736 0.000 0.976 261 Q CA 1.309 56.637 55.803 -0.792 0.000 0.858 261 Q CB 0.071 28.630 28.738 -0.297 0.000 0.907 261 Q HN 0.569 nan 8.270 nan 0.000 0.433 262 T N -3.254 111.046 114.554 -0.422 0.000 2.829 262 T HA 0.123 4.472 4.350 -0.003 0.000 0.282 262 T C 0.670 175.269 174.700 -0.169 0.000 0.990 262 T CA -0.816 61.146 62.100 -0.230 0.000 1.028 262 T CB 1.661 70.451 68.868 -0.129 0.000 0.951 262 T HN 0.138 nan 8.240 nan 0.000 0.460 263 H N 2.713 121.691 119.070 -0.154 0.000 2.353 263 H HA -0.181 4.374 4.556 -0.003 0.000 0.298 263 H C 2.162 177.455 175.328 -0.058 0.000 1.103 263 H CA 2.325 58.323 56.048 -0.084 0.000 1.293 263 H CB -0.378 29.363 29.762 -0.035 0.000 1.372 263 H HN 0.864 nan 8.280 nan 0.000 0.501 264 A N 0.971 123.837 122.820 0.076 0.000 1.908 264 A HA -0.141 4.177 4.320 -0.003 0.000 0.218 264 A C 2.749 180.316 177.584 -0.028 0.000 1.181 264 A CA 2.120 54.178 52.037 0.035 0.000 0.627 264 A CB -1.081 17.932 19.000 0.022 0.000 0.818 264 A HN 0.575 nan 8.150 nan 0.000 0.445 265 A N -0.431 122.345 122.820 -0.073 0.000 1.930 265 A HA -0.115 4.204 4.320 -0.003 0.000 0.217 265 A C 2.248 179.773 177.584 -0.097 0.000 1.175 265 A CA 1.358 53.336 52.037 -0.099 0.000 0.627 265 A CB -0.413 18.498 19.000 -0.149 0.000 0.815 265 A HN 0.559 nan 8.150 nan 0.000 0.443 266 R N -1.262 119.172 120.500 -0.109 0.000 2.075 266 R HA -0.021 4.317 4.340 -0.003 0.000 0.232 266 R C 2.017 178.368 176.300 0.085 0.000 1.126 266 R CA 1.350 57.438 56.100 -0.019 0.000 0.963 266 R CB -0.351 29.935 30.300 -0.023 0.000 0.858 266 R HN 0.369 nan 8.270 nan 0.000 0.435 267 M N 0.449 120.037 119.600 -0.021 0.000 2.279 267 M HA -0.123 4.356 4.480 -0.003 0.000 0.264 267 M C 1.970 178.330 176.300 0.100 0.000 1.062 267 M CA 1.472 56.797 55.300 0.042 0.000 1.099 267 M CB -0.660 31.911 32.600 -0.049 0.000 1.394 267 M HN 0.101 nan 8.290 nan 0.000 0.426 268 R N -0.444 120.083 120.500 0.044 0.000 2.115 268 R HA -0.102 4.237 4.340 -0.003 0.000 0.230 268 R C 2.150 178.484 176.300 0.056 0.000 1.111 268 R CA 1.872 57.995 56.100 0.038 0.000 0.976 268 R CB -0.410 29.895 30.300 0.008 0.000 0.870 268 R HN 0.553 nan 8.270 nan 0.000 0.445 269 T N -2.130 112.437 114.554 0.021 0.000 2.951 269 T HA -0.068 4.281 4.350 -0.003 0.000 0.268 269 T C 1.266 175.983 174.700 0.027 0.000 1.073 269 T CA 0.771 62.858 62.100 -0.021 0.000 1.134 269 T CB -0.179 68.620 68.868 -0.115 0.000 0.884 269 T HN 0.042 nan 8.240 nan 0.000 0.479 270 F N 0.530 120.540 119.950 0.099 0.000 2.725 270 F HA 0.479 5.005 4.527 -0.003 0.000 0.303 270 F C 1.863 177.690 175.800 0.046 0.000 1.167 270 F CA -0.572 57.433 58.000 0.008 0.000 1.403 270 F CB -0.477 38.349 39.000 -0.290 0.000 1.077 270 F HN 0.115 nan 8.300 nan 0.000 0.537 271 M N -0.562 119.147 119.600 0.180 0.000 2.067 271 M HA -0.182 4.296 4.480 -0.003 0.000 0.260 271 M C 0.666 176.871 176.300 -0.159 0.000 1.069 271 M CA 2.119 57.397 55.300 -0.037 0.000 1.117 271 M CB -0.357 32.190 32.600 -0.088 0.000 1.334 271 M HN 0.146 nan 8.290 nan 0.000 0.407 272 Y N -0.361 120.084 120.300 0.242 0.000 2.867 272 Y HA 0.133 4.682 4.550 -0.003 0.000 0.351 272 Y C -0.350 175.744 175.900 0.322 0.000 1.046 272 Y CA -0.917 57.322 58.100 0.232 0.000 1.520 272 Y CB -0.773 37.785 38.460 0.164 0.000 1.337 272 Y HN 0.316 nan 8.280 nan 0.000 0.525 273 W N 4.364 125.736 121.300 0.120 0.000 2.216 273 W HA 0.260 4.918 4.660 -0.003 0.000 0.326 273 W C -2.576 173.915 176.519 -0.048 0.000 1.319 273 W CA -2.195 55.065 57.345 -0.141 0.000 1.213 273 W CB 1.134 30.521 29.460 -0.122 0.000 1.171 273 W HN 0.133 nan 8.180 nan 0.000 0.557 274 P HA 0.032 nan 4.420 nan 0.000 0.268 274 P C 0.448 177.533 177.300 -0.359 0.000 1.204 274 P CA 0.232 63.094 63.100 -0.396 0.000 0.768 274 P CB 0.959 32.398 31.700 -0.435 0.000 0.842 275 S N 1.003 116.623 115.700 -0.134 0.000 2.423 275 S HA -0.137 4.331 4.470 -0.003 0.000 0.231 275 S C 1.805 176.360 174.600 -0.076 0.000 1.014 275 S CA 1.300 59.465 58.200 -0.058 0.000 0.965 275 S CB -0.695 62.495 63.200 -0.016 0.000 0.785 275 S HN 0.687 nan 8.310 nan 0.000 0.495 276 S N 1.465 117.098 115.700 -0.112 0.000 2.423 276 S HA -0.006 4.462 4.470 -0.003 0.000 0.231 276 S C 0.796 175.341 174.600 -0.092 0.000 1.014 276 S CA 0.138 58.286 58.200 -0.087 0.000 0.965 276 S CB -0.835 62.313 63.200 -0.086 0.000 0.785 276 S HN 0.236 nan 8.310 nan 0.000 0.495 277 V N 4.330 124.136 119.914 -0.180 0.000 2.485 277 V HA 0.120 4.239 4.120 -0.003 0.000 0.287 277 V C -1.084 175.027 176.094 0.029 0.000 1.022 277 V CA -1.038 61.188 62.300 -0.123 0.000 1.067 277 V CB 0.302 31.907 31.823 -0.365 0.000 0.967 277 V HN 0.286 nan 8.190 nan 0.000 0.479 278 P HA -0.030 nan 4.420 nan 0.000 0.219 278 P C 0.357 177.709 177.300 0.086 0.000 1.150 278 P CA 0.544 63.693 63.100 0.081 0.000 0.814 278 P CB 0.084 31.839 31.700 0.091 0.000 0.787 279 V N 1.799 121.778 119.914 0.107 0.000 2.530 279 V HA 0.037 4.155 4.120 -0.003 0.000 0.282 279 V C 0.718 176.783 176.094 -0.049 0.000 1.048 279 V CA -0.204 62.090 62.300 -0.010 0.000 0.997 279 V CB 0.415 32.149 31.823 -0.147 0.000 0.987 279 V HN 0.090 nan 8.190 nan 0.000 0.477 280 Q N 5.951 125.666 119.800 -0.142 0.000 2.293 280 Q HA 0.190 4.528 4.340 -0.003 0.000 0.251 280 Q C -1.615 174.067 176.000 -0.530 0.000 0.930 280 Q CA -1.653 54.022 55.803 -0.213 0.000 0.893 280 Q CB 1.044 29.694 28.738 -0.146 0.000 1.215 280 Q HN 0.456 nan 8.270 nan 0.000 0.425 281 P HA -0.170 nan 4.420 nan 0.000 0.221 281 P C 0.284 177.042 177.300 -0.904 0.000 1.145 281 P CA 1.151 63.437 63.100 -1.356 0.000 0.795 281 P CB 0.403 31.364 31.700 -1.232 0.000 0.775 282 E N -0.181 119.734 120.200 -0.474 0.000 2.031 282 E HA -0.197 4.152 4.350 -0.003 0.000 0.193 282 E C 2.253 178.730 176.600 -0.206 0.000 0.994 282 E CA 1.188 57.445 56.400 -0.239 0.000 0.800 282 E CB -0.798 28.833 29.700 -0.115 0.000 0.752 282 E HN 0.354 nan 8.360 nan 0.000 0.447 283 Q N 0.541 120.196 119.800 -0.242 0.000 2.061 283 Q HA -0.153 4.185 4.340 -0.003 0.000 0.204 283 Q C 2.475 178.300 176.000 -0.291 0.000 0.984 283 Q CA 1.176 56.860 55.803 -0.199 0.000 0.846 283 Q CB -0.667 27.974 28.738 -0.162 0.000 0.902 283 Q HN 0.319 nan 8.270 nan 0.000 0.421 284 L N 0.890 121.830 121.223 -0.472 0.000 1.970 284 L HA -0.206 4.133 4.340 -0.003 0.000 0.212 284 L C 2.706 179.449 176.870 -0.212 0.000 1.071 284 L CA 1.485 56.071 54.840 -0.424 0.000 0.751 284 L CB -0.871 40.694 42.059 -0.823 0.000 0.889 284 L HN 0.229 nan 8.230 nan 0.000 0.432 285 A N -1.039 121.563 122.820 -0.363 0.000 1.978 285 A HA -0.215 4.103 4.320 -0.003 0.000 0.220 285 A C 2.456 179.941 177.584 -0.164 0.000 1.170 285 A CA 2.182 54.066 52.037 -0.256 0.000 0.636 285 A CB -0.638 18.036 19.000 -0.543 0.000 0.810 285 A HN 0.415 nan 8.150 nan 0.000 0.448 286 S N -0.710 114.966 115.700 -0.040 0.000 2.423 286 S HA 0.102 4.570 4.470 -0.003 0.000 0.231 286 S C 1.804 176.369 174.600 -0.058 0.000 1.014 286 S CA 0.830 59.130 58.200 0.167 0.000 0.965 286 S CB -0.189 63.115 63.200 0.173 0.000 0.785 286 S HN 0.769 nan 8.310 nan 0.000 0.495 287 A N 0.112 122.651 122.820 -0.468 0.000 2.337 287 A HA 0.540 4.859 4.320 -0.003 0.000 0.227 287 A C 1.503 178.794 177.584 -0.488 0.000 1.259 287 A CA 0.595 51.944 52.037 -1.146 0.000 0.870 287 A CB -0.672 17.722 19.000 -1.009 0.000 0.927 287 A HN 0.727 nan 8.150 nan 0.000 0.497 288 G N -1.684 107.050 108.800 -0.111 0.000 2.176 288 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.253 288 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.253 288 G C -0.082 174.746 174.900 -0.120 0.000 0.979 288 G CA 0.159 45.190 45.100 -0.114 0.000 0.641 288 G HN 0.346 nan 8.290 nan 0.000 0.530 289 F N 0.705 120.706 119.950 0.084 0.000 2.379 289 F HA 0.700 5.225 4.527 -0.003 0.000 0.332 289 F C 0.638 176.566 175.800 0.213 0.000 1.096 289 F CA -1.027 57.013 58.000 0.066 0.000 1.105 289 F CB 0.738 39.735 39.000 -0.005 0.000 1.189 289 F HN 0.291 nan 8.300 nan 0.000 0.515 290 Y N 0.185 120.628 120.300 0.237 0.000 2.545 290 Y HA 0.565 5.113 4.550 -0.002 0.000 0.348 290 Y C -1.400 174.371 175.900 -0.214 0.000 1.002 290 Y CA -2.074 56.006 58.100 -0.033 0.000 1.039 290 Y CB 0.524 38.953 38.460 -0.052 0.000 1.271 290 Y HN 0.528 nan 8.280 nan 0.000 0.467 291 Y N 2.773 122.606 120.300 -0.778 0.000 2.402 291 Y HA 0.265 4.813 4.550 -0.003 0.000 0.333 291 Y C 0.646 176.448 175.900 -0.163 0.000 1.076 291 Y CA -0.857 56.886 58.100 -0.594 0.000 1.299 291 Y CB 1.270 39.228 38.460 -0.836 0.000 1.197 291 Y HN 0.752 nan 8.280 nan 0.000 0.517 292 V N 5.144 124.932 119.914 -0.210 0.000 2.719 292 V HA 0.013 4.132 4.120 -0.003 0.000 0.252 292 V C 1.628 177.474 176.094 -0.414 0.000 1.065 292 V CA 1.966 64.130 62.300 -0.228 0.000 1.086 292 V CB -0.601 31.152 31.823 -0.116 0.000 0.700 292 V HN 1.179 nan 8.190 nan 0.000 0.467 293 G N -0.293 107.948 108.800 -0.931 0.000 2.184 293 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.206 293 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.206 293 G C 0.196 174.898 174.900 -0.331 0.000 0.995 293 G CA -0.301 44.353 45.100 -0.743 0.000 0.651 293 G HN 0.328 nan 8.290 nan 0.000 0.511 294 R N 0.729 121.130 120.500 -0.164 0.000 2.599 294 R HA 0.479 4.817 4.340 -0.003 0.000 0.295 294 R C 1.044 177.428 176.300 0.140 0.000 0.963 294 R CA -0.123 55.979 56.100 0.003 0.000 0.883 294 R CB 1.051 31.343 30.300 -0.013 0.000 1.171 294 R HN 0.333 nan 8.270 nan 0.000 0.450 295 N N 1.575 120.345 118.700 0.116 0.000 1.156 295 N HA -0.294 4.445 4.740 -0.003 0.000 0.125 295 N C 0.149 175.731 175.510 0.121 0.000 0.726 295 N CA 1.980 55.081 53.050 0.085 0.000 0.887 295 N CB -0.676 37.841 38.487 0.049 0.000 1.163 295 N HN 0.765 nan 8.380 nan 0.000 0.564 296 D N 0.954 121.411 120.400 0.096 0.000 2.593 296 D HA 0.217 4.855 4.640 -0.003 0.000 0.241 296 D C -0.961 175.640 176.300 0.502 0.000 1.257 296 D CA -0.272 53.791 54.000 0.106 0.000 0.828 296 D CB -0.586 40.201 40.800 -0.021 0.000 1.049 296 D HN 0.202 nan 8.370 nan 0.000 0.490 297 D N 0.986 121.637 120.400 0.418 0.000 2.401 297 D HA 0.205 4.843 4.640 -0.003 0.000 0.254 297 D C 0.487 177.003 176.300 0.360 0.000 1.192 297 D CA -0.041 54.138 54.000 0.298 0.000 0.885 297 D CB 1.612 42.495 40.800 0.140 0.000 1.147 297 D HN 0.197 nan 8.370 nan 0.000 0.478 298 V N -0.347 119.708 119.914 0.235 0.000 2.864 298 V HA 0.677 4.795 4.120 -0.003 0.000 0.314 298 V C -0.420 175.621 176.094 -0.089 0.000 1.073 298 V CA -0.883 61.464 62.300 0.078 0.000 0.956 298 V CB 2.473 34.364 31.823 0.113 0.000 1.023 298 V HN 0.261 nan 8.190 nan 0.000 0.435 299 K N 1.575 121.807 120.400 -0.280 0.000 2.426 299 K HA 0.577 4.895 4.320 -0.003 0.000 0.251 299 K C -1.403 175.109 176.600 -0.147 0.000 0.941 299 K CA -0.501 55.611 56.287 -0.291 0.000 0.808 299 K CB 2.203 34.408 32.500 -0.492 0.000 1.265 299 K HN 1.004 nan 8.250 nan 0.000 0.432 300 C N 4.198 123.502 119.300 0.006 0.000 2.499 300 C HA 0.228 4.687 4.460 -0.003 0.000 0.386 300 C C 1.922 176.933 174.990 0.035 0.000 1.293 300 C CA -0.666 58.293 59.018 -0.099 0.000 1.884 300 C CB -1.411 26.164 27.740 -0.276 0.000 2.509 300 C HN 0.928 nan 8.230 nan 0.000 0.566 301 F N 3.916 123.941 119.950 0.126 0.000 2.307 301 F HA -0.019 4.506 4.527 -0.002 0.000 0.301 301 F C 1.771 177.573 175.800 0.004 0.000 1.076 301 F CA 1.646 59.719 58.000 0.122 0.000 1.383 301 F CB -0.864 38.094 39.000 -0.069 0.000 1.055 301 F HN 0.614 nan 8.300 nan 0.000 0.526 302 C N 0.859 119.638 119.300 -0.868 0.000 2.823 302 C HA 0.036 4.494 4.460 -0.003 0.000 0.284 302 C C 3.087 177.933 174.990 -0.241 0.000 1.358 302 C CA 0.722 59.338 59.018 -0.670 0.000 1.697 302 C CB -0.903 26.301 27.740 -0.892 0.000 2.137 302 C HN 0.750 nan 8.230 nan 0.000 0.564 303 C N 0.220 119.419 119.300 -0.168 0.000 2.626 303 C HA 0.308 4.766 4.460 -0.003 0.000 0.266 303 C C 1.281 176.199 174.990 -0.120 0.000 1.317 303 C CA 0.789 59.762 59.018 -0.076 0.000 1.716 303 C CB -1.476 26.277 27.740 0.022 0.000 1.819 303 C HN 0.768 nan 8.230 nan 0.000 0.578 304 D N 0.115 120.437 120.400 -0.130 0.000 3.077 304 D HA -0.086 4.553 4.640 -0.003 0.000 0.217 304 D C 0.623 176.771 176.300 -0.252 0.000 1.162 304 D CA 1.323 55.254 54.000 -0.115 0.000 0.943 304 D CB -1.345 39.426 40.800 -0.047 0.000 1.122 304 D HN 0.846 nan 8.370 nan 0.000 0.413 305 G N -0.159 108.327 108.800 -0.523 0.000 2.361 305 G HA2 0.522 4.480 3.960 -0.003 0.000 0.260 305 G HA3 0.522 4.480 3.960 -0.003 0.000 0.260 305 G C 0.542 175.029 174.900 -0.689 0.000 1.261 305 G CA 0.056 44.422 45.100 -1.223 0.000 0.897 305 G HN 0.403 nan 8.290 nan 0.000 0.499 306 G N 0.707 109.327 108.800 -0.299 0.000 2.371 306 G HA2 0.613 4.571 3.960 -0.003 0.000 0.326 306 G HA3 0.613 4.571 3.960 -0.003 0.000 0.326 306 G C -0.614 174.324 174.900 0.064 0.000 1.127 306 G CA -0.637 44.424 45.100 -0.065 0.000 0.885 306 G HN 0.627 nan 8.290 nan 0.000 0.477 307 L N 0.911 122.100 121.223 -0.057 0.000 2.371 307 L HA 0.802 5.140 4.340 -0.003 0.000 0.262 307 L C 0.161 176.909 176.870 -0.204 0.000 1.006 307 L CA -1.087 53.619 54.840 -0.223 0.000 0.818 307 L CB 2.727 44.575 42.059 -0.352 0.000 1.354 307 L HN 0.898 nan 8.230 nan 0.000 0.415 308 R N -0.090 120.156 120.500 -0.423 0.000 0.000 308 R HA 0.582 4.920 4.340 -0.003 0.000 0.000 308 R C -0.806 175.198 176.300 -0.493 0.000 0.000 308 R CA -0.801 55.123 56.100 -0.292 0.000 0.000 308 R CB 0.981 31.215 30.300 -0.110 0.000 0.000 308 R HN 0.547 nan 8.270 nan 0.000 0.000 309 C N -0.539 118.625 119.300 -0.226 0.000 4.300 309 C HA -0.090 4.368 4.460 -0.003 0.000 0.304 309 C C -0.492 174.400 174.990 -0.164 0.000 1.367 309 C CA 0.093 59.014 59.018 -0.162 0.000 2.032 309 C CB -2.555 25.085 27.740 -0.165 0.000 1.285 309 C HN 0.631 nan 8.230 nan 0.000 0.737 310 W N 1.333 122.637 121.300 0.006 0.000 2.308 310 W HA 0.452 5.111 4.660 -0.002 0.000 0.324 310 W C 0.730 177.264 176.519 0.025 0.000 1.387 310 W CA 0.248 57.615 57.345 0.036 0.000 1.250 310 W CB 0.341 29.860 29.460 0.098 0.000 1.257 310 W HN 0.430 nan 8.180 nan 0.000 0.554 311 E N 1.129 121.472 120.200 0.240 0.000 2.339 311 E HA 0.361 4.710 4.350 -0.003 0.000 0.262 311 E C -0.586 176.113 176.600 0.165 0.000 0.934 311 E CA -1.168 55.323 56.400 0.152 0.000 0.802 311 E CB 1.449 31.203 29.700 0.089 0.000 1.275 311 E HN 0.099 nan 8.360 nan 0.000 0.427 312 S N 0.337 116.106 115.700 0.114 0.000 2.544 312 S HA 0.280 4.748 4.470 -0.003 0.000 0.290 312 S C 0.955 175.621 174.600 0.110 0.000 1.276 312 S CA 1.005 59.266 58.200 0.102 0.000 1.075 312 S CB 0.238 63.481 63.200 0.072 0.000 0.849 312 S HN 0.845 nan 8.310 nan 0.000 0.494 313 G N 3.581 112.452 108.800 0.118 0.000 2.234 313 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.235 313 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.235 313 G C -0.319 174.679 174.900 0.163 0.000 0.997 313 G CA -0.231 44.943 45.100 0.123 0.000 0.623 313 G HN 0.643 nan 8.290 nan 0.000 0.514 314 D N 1.518 122.043 120.400 0.209 0.000 2.450 314 D HA 0.424 5.063 4.640 -0.003 0.000 0.247 314 D C -0.025 176.470 176.300 0.324 0.000 1.162 314 D CA 0.454 54.626 54.000 0.287 0.000 0.879 314 D CB 1.227 42.263 40.800 0.393 0.000 1.163 314 D HN 0.358 nan 8.370 nan 0.000 0.472 315 D N 2.493 123.090 120.400 0.328 0.000 2.280 315 D HA 0.244 4.883 4.640 -0.003 0.000 0.236 315 D C -1.835 174.730 176.300 0.442 0.000 1.082 315 D CA -2.089 52.108 54.000 0.328 0.000 0.834 315 D CB 1.689 42.679 40.800 0.317 0.000 1.100 315 D HN -0.049 nan 8.370 nan 0.000 0.486 316 P HA -0.082 nan 4.420 nan 0.000 0.218 316 P C 0.901 178.565 177.300 0.607 0.000 1.148 316 P CA 1.078 64.446 63.100 0.447 0.000 0.822 316 P CB 0.098 31.853 31.700 0.092 0.000 0.784 317 W N -0.926 120.650 121.300 0.460 0.000 2.418 317 W HA -0.109 4.549 4.660 -0.003 0.000 0.292 317 W C 2.178 179.053 176.519 0.593 0.000 1.213 317 W CA 0.158 57.770 57.345 0.446 0.000 1.283 317 W CB -0.655 28.908 29.460 0.172 0.000 1.119 317 W HN -0.280 nan 8.180 nan 0.000 0.542 318 V N 0.350 120.737 119.914 0.789 0.000 2.358 318 V HA -0.262 3.857 4.120 -0.003 0.000 0.246 318 V C 2.177 178.479 176.094 0.346 0.000 1.047 318 V CA 1.740 64.348 62.300 0.512 0.000 1.035 318 V CB -0.712 31.328 31.823 0.361 0.000 0.658 318 V HN 0.088 nan 8.190 nan 0.000 0.452 319 E N -0.561 119.885 120.200 0.410 0.000 2.106 319 E HA -0.218 4.130 4.350 -0.003 0.000 0.192 319 E C 2.096 178.998 176.600 0.504 0.000 0.984 319 E CA 1.395 58.004 56.400 0.347 0.000 0.806 319 E CB -0.416 29.476 29.700 0.320 0.000 0.750 319 E HN 0.779 nan 8.360 nan 0.000 0.458 320 H N 0.071 119.519 119.070 0.631 0.000 2.352 320 H HA -0.088 4.467 4.556 -0.003 0.000 0.299 320 H C 1.912 177.544 175.328 0.507 0.000 1.097 320 H CA 1.287 57.793 56.048 0.764 0.000 1.311 320 H CB 0.273 30.518 29.762 0.807 0.000 1.377 320 H HN 0.185 nan 8.280 nan 0.000 0.504 321 A N 0.450 123.588 122.820 0.530 0.000 1.970 321 A HA -0.098 4.220 4.320 -0.003 0.000 0.216 321 A C 2.191 179.794 177.584 0.031 0.000 1.170 321 A CA 1.260 53.458 52.037 0.269 0.000 0.645 321 A CB -0.288 18.855 19.000 0.238 0.000 0.816 321 A HN 0.407 nan 8.150 nan 0.000 0.447 322 K N -1.450 118.881 120.400 -0.114 0.000 2.057 322 K HA -0.159 4.159 4.320 -0.003 0.000 0.206 322 K C 1.555 177.701 176.600 -0.757 0.000 1.050 322 K CA 1.831 57.794 56.287 -0.540 0.000 0.935 322 K CB -0.246 31.777 32.500 -0.794 0.000 0.715 322 K HN 0.650 nan 8.250 nan 0.000 0.439 323 W N -1.063 120.049 121.300 -0.313 0.000 2.699 323 W HA 0.228 4.887 4.660 -0.002 0.000 0.265 323 W C 0.058 176.120 176.519 -0.762 0.000 1.210 323 W CA -0.623 56.319 57.345 -0.672 0.000 1.414 323 W CB 0.477 29.278 29.460 -1.099 0.000 1.043 323 W HN -0.147 nan 8.180 nan 0.000 0.599 324 F N 1.367 121.553 119.950 0.393 0.000 2.530 324 F HA 0.361 4.887 4.527 -0.002 0.000 0.318 324 F C -1.755 174.194 175.800 0.249 0.000 1.356 324 F CA -2.851 55.347 58.000 0.330 0.000 1.135 324 F CB -0.095 39.155 39.000 0.416 0.000 1.315 324 F HN -0.263 nan 8.300 nan 0.000 0.549 325 P HA -0.102 nan 4.420 nan 0.000 0.226 325 P C 1.091 178.470 177.300 0.131 0.000 1.153 325 P CA 1.061 64.248 63.100 0.146 0.000 0.777 325 P CB 0.273 32.009 31.700 0.060 0.000 0.794 326 R N -1.191 119.401 120.500 0.153 0.000 2.334 326 R HA 0.119 4.457 4.340 -0.003 0.000 0.220 326 R C 0.555 176.927 176.300 0.120 0.000 0.917 326 R CA -0.280 55.889 56.100 0.116 0.000 1.073 326 R CB -0.565 29.797 30.300 0.104 0.000 1.056 326 R HN 0.147 nan 8.270 nan 0.000 0.506 327 C N 2.111 121.507 119.300 0.160 0.000 2.648 327 C HA 0.002 4.461 4.460 -0.003 0.000 0.406 327 C C 2.140 177.178 174.990 0.079 0.000 1.406 327 C CA -0.330 58.768 59.018 0.134 0.000 1.610 327 C CB -0.007 27.849 27.740 0.194 0.000 2.451 327 C HN 0.589 nan 8.230 nan 0.000 0.608 328 E N 3.848 124.091 120.200 0.071 0.000 2.085 328 E HA -0.245 4.103 4.350 -0.003 0.000 0.194 328 E C 1.543 178.191 176.600 0.080 0.000 0.994 328 E CA 1.829 58.266 56.400 0.062 0.000 0.801 328 E CB -0.294 29.444 29.700 0.063 0.000 0.743 328 E HN 0.922 nan 8.360 nan 0.000 0.453 329 F N 1.576 121.502 119.950 -0.041 0.000 2.102 329 F HA -0.221 4.304 4.527 -0.003 0.000 0.298 329 F C 2.321 178.142 175.800 0.035 0.000 1.105 329 F CA 1.655 59.657 58.000 0.004 0.000 1.239 329 F CB -0.630 38.323 39.000 -0.078 0.000 0.991 329 F HN 0.142 nan 8.300 nan 0.000 0.474 330 L N 0.812 121.992 121.223 -0.073 0.000 2.013 330 L HA -0.221 4.117 4.340 -0.003 0.000 0.212 330 L C 2.209 178.924 176.870 -0.258 0.000 1.073 330 L CA 2.086 56.824 54.840 -0.171 0.000 0.753 330 L CB -0.963 40.985 42.059 -0.185 0.000 0.890 330 L HN 0.303 nan 8.230 nan 0.000 0.432 331 I N -0.729 119.763 120.570 -0.131 0.000 2.226 331 I HA -0.291 3.877 4.170 -0.003 0.000 0.245 331 I C 2.804 178.827 176.117 -0.156 0.000 1.100 331 I CA 1.512 62.749 61.300 -0.105 0.000 1.374 331 I CB -0.425 37.555 38.000 -0.033 0.000 1.057 331 I HN 0.319 nan 8.210 nan 0.000 0.413 332 R N 0.367 120.771 120.500 -0.160 0.000 2.092 332 R HA -0.146 4.193 4.340 -0.003 0.000 0.231 332 R C 2.280 178.432 176.300 -0.248 0.000 1.119 332 R CA 1.338 57.347 56.100 -0.152 0.000 0.970 332 R CB 0.077 30.331 30.300 -0.077 0.000 0.864 332 R HN 0.255 nan 8.270 nan 0.000 0.440 333 M N 0.013 119.358 119.600 -0.425 0.000 2.216 333 M HA -0.035 4.443 4.480 -0.003 0.000 0.264 333 M C 1.739 177.669 176.300 -0.617 0.000 1.080 333 M CA 1.416 56.397 55.300 -0.532 0.000 1.153 333 M CB -0.326 31.833 32.600 -0.734 0.000 1.356 333 M HN -0.088 nan 8.290 nan 0.000 0.432 334 K N -0.089 119.871 120.400 -0.732 0.000 2.308 334 K HA 0.324 4.643 4.320 -0.003 0.000 0.197 334 K C 0.793 177.181 176.600 -0.354 0.000 1.049 334 K CA 0.688 56.527 56.287 -0.747 0.000 0.991 334 K CB 0.077 31.923 32.500 -1.090 0.000 0.836 334 K HN 0.450 nan 8.250 nan 0.000 0.500 335 G N 1.620 110.284 108.800 -0.227 0.000 2.730 335 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.686 335 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.686 335 G C 0.218 175.103 174.900 -0.024 0.000 1.343 335 G CA -0.009 45.028 45.100 -0.105 0.000 0.826 335 G HN 0.112 nan 8.290 nan 0.000 0.582 336 Q N -0.263 119.528 119.800 -0.014 0.000 2.224 336 Q HA 0.035 4.374 4.340 -0.003 0.000 0.203 336 Q C 2.370 178.380 176.000 0.016 0.000 0.970 336 Q CA 2.598 58.404 55.803 0.004 0.000 0.865 336 Q CB -0.122 28.613 28.738 -0.006 0.000 0.922 336 Q HN 0.762 nan 8.270 nan 0.000 0.445 337 E N -0.992 119.220 120.200 0.020 0.000 2.051 337 E HA -0.178 4.170 4.350 -0.003 0.000 0.192 337 E C 1.603 178.230 176.600 0.045 0.000 0.991 337 E CA 1.059 57.472 56.400 0.021 0.000 0.799 337 E CB -0.243 29.468 29.700 0.018 0.000 0.748 337 E HN 0.402 nan 8.360 nan 0.000 0.449 338 F N 1.514 121.423 119.950 -0.070 0.000 2.051 338 F HA -0.249 4.278 4.527 -0.001 0.000 0.296 338 F C 2.205 177.982 175.800 -0.038 0.000 1.122 338 F CA 1.310 59.271 58.000 -0.064 0.000 1.201 338 F CB -0.429 38.502 39.000 -0.115 0.000 0.978 338 F HN -0.219 nan 8.300 nan 0.000 0.472 339 V N 0.736 120.698 119.914 0.080 0.000 2.282 339 V HA -0.357 3.761 4.120 -0.003 0.000 0.249 339 V C 2.120 178.164 176.094 -0.084 0.000 1.057 339 V CA 2.286 64.584 62.300 -0.005 0.000 1.032 339 V CB -0.903 30.960 31.823 0.067 0.000 0.645 339 V HN 0.318 nan 8.190 nan 0.000 0.447 340 D N -0.364 120.001 120.400 -0.058 0.000 2.104 340 D HA -0.186 4.452 4.640 -0.003 0.000 0.194 340 D C 2.238 178.476 176.300 -0.103 0.000 0.994 340 D CA 1.580 55.540 54.000 -0.066 0.000 0.830 340 D CB -0.305 40.469 40.800 -0.043 0.000 0.959 340 D HN 0.591 nan 8.370 nan 0.000 0.452 341 E N 0.172 120.294 120.200 -0.131 0.000 2.058 341 E HA -0.181 4.168 4.350 -0.003 0.000 0.194 341 E C 2.016 178.504 176.600 -0.187 0.000 0.997 341 E CA 0.847 57.154 56.400 -0.154 0.000 0.801 341 E CB 0.049 29.653 29.700 -0.160 0.000 0.746 341 E HN 0.131 nan 8.360 nan 0.000 0.450 342 I N 1.360 121.775 120.570 -0.257 0.000 2.252 342 I HA -0.238 3.931 4.170 -0.003 0.000 0.245 342 I C 2.471 178.570 176.117 -0.030 0.000 1.102 342 I CA 1.150 62.353 61.300 -0.162 0.000 1.385 342 I CB -1.409 36.419 38.000 -0.286 0.000 1.064 342 I HN 0.230 nan 8.210 nan 0.000 0.414 343 Q N 0.607 120.355 119.800 -0.087 0.000 2.170 343 Q HA -0.089 4.249 4.340 -0.003 0.000 0.203 343 Q C 2.316 178.255 176.000 -0.101 0.000 0.976 343 Q CA 1.560 57.316 55.803 -0.079 0.000 0.858 343 Q CB -0.531 28.159 28.738 -0.080 0.000 0.907 343 Q HN 0.591 nan 8.270 nan 0.000 0.433 344 G N 0.538 109.265 108.800 -0.121 0.000 2.403 344 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.216 344 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.216 344 G C 1.564 176.342 174.900 -0.203 0.000 1.154 344 G CA 0.172 45.185 45.100 -0.145 0.000 0.784 344 G HN 0.258 nan 8.290 nan 0.000 0.538 345 R N -0.985 119.352 120.500 -0.271 0.000 2.115 345 R HA 0.025 4.363 4.340 -0.003 0.000 0.226 345 R C 0.082 175.966 176.300 -0.694 0.000 1.100 345 R CA 0.613 56.411 56.100 -0.503 0.000 0.980 345 R CB -0.064 29.813 30.300 -0.705 0.000 0.875 345 R HN 0.459 nan 8.270 nan 0.000 0.445 346 Y N 0.400 120.586 120.300 -0.189 0.000 2.836 346 Y HA 0.262 4.811 4.550 -0.002 0.000 0.359 346 Y C -1.724 174.018 175.900 -0.264 0.000 1.060 346 Y CA -2.314 55.656 58.100 -0.217 0.000 1.161 346 Y CB 1.064 39.356 38.460 -0.281 0.000 1.225 346 Y HN 0.006 nan 8.280 nan 0.000 0.621 347 P HA -0.036 nan 4.420 nan 0.000 0.245 347 P C 0.106 177.076 177.300 -0.550 0.000 1.206 347 P CA 1.165 64.002 63.100 -0.438 0.000 0.781 347 P CB 0.493 31.851 31.700 -0.571 0.000 0.994 348 H N -0.682 118.376 119.070 -0.021 0.000 2.528 348 H HA 0.211 4.765 4.556 -0.004 0.000 0.256 348 H C 1.145 176.469 175.328 -0.006 0.000 1.204 348 H CA -0.693 55.349 56.048 -0.010 0.000 0.955 348 H CB 0.422 30.183 29.762 -0.003 0.000 1.817 348 H HN -0.054 nan 8.280 nan 0.000 0.579 349 L N 0.646 121.870 121.223 0.002 0.000 1.994 349 L HA -0.170 4.169 4.340 -0.003 0.000 0.208 349 L C 2.370 179.290 176.870 0.084 0.000 1.071 349 L CA 1.282 56.090 54.840 -0.054 0.000 0.745 349 L CB -0.861 41.007 42.059 -0.318 0.000 0.892 349 L HN 0.295 nan 8.230 nan 0.000 0.431 350 L N -0.195 121.077 121.223 0.082 0.000 1.989 350 L HA -0.240 4.099 4.340 -0.003 0.000 0.211 350 L C 2.539 179.470 176.870 0.103 0.000 1.071 350 L CA 1.988 56.894 54.840 0.110 0.000 0.749 350 L CB -0.840 41.269 42.059 0.083 0.000 0.890 350 L HN 0.469 nan 8.230 nan 0.000 0.431 351 E N -1.010 119.250 120.200 0.099 0.000 2.097 351 E HA -0.338 4.011 4.350 -0.003 0.000 0.196 351 E C 2.215 178.860 176.600 0.076 0.000 1.000 351 E CA 1.713 58.162 56.400 0.081 0.000 0.804 351 E CB -0.136 29.616 29.700 0.086 0.000 0.740 351 E HN 0.656 nan 8.360 nan 0.000 0.454 352 Q N 0.007 119.869 119.800 0.102 0.000 2.135 352 Q HA -0.144 4.195 4.340 -0.003 0.000 0.204 352 Q C 2.268 178.326 176.000 0.096 0.000 0.981 352 Q CA 1.392 57.255 55.803 0.100 0.000 0.856 352 Q CB 0.030 28.844 28.738 0.127 0.000 0.902 352 Q HN 0.362 nan 8.270 nan 0.000 0.425 353 L N -0.430 120.862 121.223 0.115 0.000 2.072 353 L HA -0.152 4.186 4.340 -0.003 0.000 0.205 353 L C 2.033 178.934 176.870 0.052 0.000 1.079 353 L CA 0.816 55.708 54.840 0.087 0.000 0.752 353 L CB -0.392 41.725 42.059 0.098 0.000 0.906 353 L HN 0.269 nan 8.230 nan 0.000 0.436 354 L N -1.315 119.939 121.223 0.051 0.000 2.275 354 L HA -0.114 4.224 4.340 -0.003 0.000 0.215 354 L C 2.661 179.545 176.870 0.024 0.000 1.119 354 L CA 0.736 55.596 54.840 0.033 0.000 0.790 354 L CB -0.521 41.558 42.059 0.033 0.000 0.919 354 L HN 0.205 nan 8.230 nan 0.000 0.443 355 S N -0.672 115.044 115.700 0.027 0.000 2.387 355 S HA -0.029 4.439 4.470 -0.003 0.000 0.221 355 S C 1.278 175.888 174.600 0.017 0.000 1.041 355 S CA 0.804 59.015 58.200 0.018 0.000 0.959 355 S CB -0.118 63.092 63.200 0.016 0.000 0.843 355 S HN 0.561 nan 8.310 nan 0.000 0.488 356 T N 0.000 114.568 114.554 0.023 0.000 3.816 356 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 356 T CA 0.000 62.111 62.100 0.018 0.000 1.349 356 T CB 0.000 68.883 68.868 0.025 0.000 0.612 356 T HN 0.000 nan 8.240 nan 0.000 0.658