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 3hl5_1_B DATA FIRST_RESID 256 DATA SEQUENCE LPRNPSMADY EARIFTFGTW IYSVNKEQLA RAGFYALGEG DKVKCFHCGG DATA SEQUENCE GLTDWKPSED PWEQHAKWYP GCKYLLEQKG QEYINNIHLT 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 256 L HA 0.000 nan 4.340 nan 0.000 0.249 256 L C 0.000 176.773 176.870 -0.162 0.000 1.165 256 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 256 L CB 0.000 42.129 42.059 0.117 0.000 0.961 257 P HA 0.309 nan 4.420 nan 0.000 0.275 257 P C 0.139 177.326 177.300 -0.189 0.000 1.228 257 P CA -0.582 62.164 63.100 -0.590 0.000 0.786 257 P CB 1.110 32.499 31.700 -0.519 0.000 0.927 258 R N 1.160 121.588 120.500 -0.121 0.000 2.096 258 R HA -0.082 4.252 4.340 -0.011 0.000 0.235 258 R C 0.638 176.940 176.300 0.004 0.000 1.127 258 R CA 1.098 57.179 56.100 -0.032 0.000 0.968 258 R CB -0.680 29.615 30.300 -0.009 0.000 0.861 258 R HN 0.505 nan 8.270 nan 0.000 0.440 259 N N 0.581 119.305 118.700 0.040 0.000 2.746 259 N HA 0.139 4.873 4.740 -0.011 0.000 0.250 259 N C -2.090 173.448 175.510 0.046 0.000 1.146 259 N CA -2.154 50.920 53.050 0.040 0.000 0.828 259 N CB 1.373 39.890 38.487 0.050 0.000 1.158 259 N HN -0.152 nan 8.380 nan 0.000 0.519 260 P HA -0.107 nan 4.420 nan 0.000 0.222 260 P C 1.071 178.325 177.300 -0.075 0.000 1.147 260 P CA 0.857 63.952 63.100 -0.009 0.000 0.790 260 P CB 0.210 31.898 31.700 -0.020 0.000 0.780 261 S N -1.583 114.055 115.700 -0.103 0.000 2.474 261 S HA -0.015 4.448 4.470 -0.011 0.000 0.235 261 S C 1.579 176.046 174.600 -0.222 0.000 0.997 261 S CA 0.699 58.813 58.200 -0.143 0.000 0.949 261 S CB -0.812 62.306 63.200 -0.137 0.000 0.766 261 S HN -0.035 nan 8.310 nan 0.000 0.517 262 M N 0.717 120.148 119.600 -0.282 0.000 2.484 262 M HA 0.452 4.925 4.480 -0.011 0.000 0.307 262 M C 1.765 177.702 176.300 -0.605 0.000 1.149 262 M CA 0.142 55.197 55.300 -0.409 0.000 0.972 262 M CB -0.296 31.916 32.600 -0.647 0.000 1.400 262 M HN 0.501 nan 8.290 nan 0.000 0.508 263 A N 0.145 122.613 122.820 -0.588 0.000 1.969 263 A HA -0.067 4.246 4.320 -0.011 0.000 0.218 263 A C 0.611 177.747 177.584 -0.748 0.000 1.169 263 A CA 1.096 52.544 52.037 -0.982 0.000 0.635 263 A CB -0.241 18.560 19.000 -0.331 0.000 0.810 263 A HN 0.315 nan 8.150 nan 0.000 0.445 264 D N -1.526 118.638 120.400 -0.394 0.000 2.312 264 D HA 0.252 4.885 4.640 -0.011 0.000 0.252 264 D C 0.637 176.836 176.300 -0.169 0.000 1.150 264 D CA -0.352 53.528 54.000 -0.201 0.000 0.870 264 D CB 0.686 41.427 40.800 -0.098 0.000 1.153 264 D HN 0.327 nan 8.370 nan 0.000 0.457 265 Y N 3.013 123.203 120.300 -0.184 0.000 2.139 265 Y HA -0.320 4.223 4.550 -0.012 0.000 0.282 265 Y C 1.634 177.465 175.900 -0.115 0.000 1.179 265 Y CA 2.009 60.035 58.100 -0.125 0.000 1.161 265 Y CB 0.227 38.651 38.460 -0.060 0.000 0.970 265 Y HN 0.369 nan 8.280 nan 0.000 0.511 266 E N 0.343 120.462 120.200 -0.134 0.000 2.110 266 E HA -0.145 4.199 4.350 -0.011 0.000 0.193 266 E C 2.386 178.843 176.600 -0.239 0.000 0.988 266 E CA 1.320 57.557 56.400 -0.271 0.000 0.804 266 E CB -0.584 29.070 29.700 -0.077 0.000 0.745 266 E HN 0.577 nan 8.360 nan 0.000 0.458 267 A N 1.037 123.818 122.820 -0.065 0.000 1.902 267 A HA -0.205 4.108 4.320 -0.011 0.000 0.217 267 A C 2.026 179.588 177.584 -0.036 0.000 1.181 267 A CA 1.505 53.564 52.037 0.036 0.000 0.623 267 A CB -0.346 18.620 19.000 -0.057 0.000 0.818 267 A HN 0.086 nan 8.150 nan 0.000 0.443 268 R N -0.571 119.844 120.500 -0.141 0.000 2.081 268 R HA -0.056 4.278 4.340 -0.011 0.000 0.235 268 R C 1.931 178.255 176.300 0.039 0.000 1.131 268 R CA 1.321 57.395 56.100 -0.044 0.000 0.960 268 R CB -0.468 29.825 30.300 -0.012 0.000 0.856 268 R HN 0.424 nan 8.270 nan 0.000 0.436 269 I N 0.477 120.900 120.570 -0.245 0.000 2.208 269 I HA -0.269 3.894 4.170 -0.011 0.000 0.245 269 I C 2.088 178.157 176.117 -0.079 0.000 1.097 269 I CA 1.550 62.673 61.300 -0.295 0.000 1.363 269 I CB -0.818 36.777 38.000 -0.676 0.000 1.051 269 I HN 0.038 nan 8.210 nan 0.000 0.413 270 F N 1.533 121.457 119.950 -0.043 0.000 2.250 270 F HA -0.213 4.308 4.527 -0.011 0.000 0.301 270 F C 2.806 178.608 175.800 0.004 0.000 1.077 270 F CA 1.737 59.725 58.000 -0.020 0.000 1.348 270 F CB -1.360 37.609 39.000 -0.051 0.000 1.040 270 F HN 0.216 nan 8.300 nan 0.000 0.509 271 T N -2.986 111.657 114.554 0.149 0.000 2.951 271 T HA -0.178 4.165 4.350 -0.011 0.000 0.268 271 T C 1.907 176.566 174.700 -0.068 0.000 1.073 271 T CA 0.952 63.048 62.100 -0.006 0.000 1.134 271 T CB -0.929 67.866 68.868 -0.121 0.000 0.884 271 T HN 0.144 nan 8.240 nan 0.000 0.479 272 F N 2.402 122.325 119.950 -0.045 0.000 2.163 272 F HA 0.292 4.811 4.527 -0.012 0.000 0.297 272 F C 2.365 178.263 175.800 0.164 0.000 1.094 272 F CA 0.682 58.639 58.000 -0.072 0.000 1.290 272 F CB -1.066 37.694 39.000 -0.400 0.000 1.017 272 F HN 0.538 nan 8.300 nan 0.000 0.483 273 G N -0.062 108.912 108.800 0.291 0.000 2.596 273 G HA2 -0.325 3.629 3.960 -0.011 0.000 0.295 273 G HA3 -0.325 3.629 3.960 -0.011 0.000 0.295 273 G C 0.025 175.082 174.900 0.262 0.000 1.240 273 G CA 0.155 45.398 45.100 0.237 0.000 0.985 273 G HN 0.215 nan 8.290 nan 0.000 0.555 274 T N 1.679 116.367 114.554 0.223 0.000 2.750 274 T HA 0.327 4.670 4.350 -0.011 0.000 0.286 274 T C -0.091 174.775 174.700 0.277 0.000 0.911 274 T CA 0.291 62.504 62.100 0.188 0.000 1.130 274 T CB 0.256 69.181 68.868 0.095 0.000 0.873 274 T HN 0.436 nan 8.240 nan 0.000 0.536 275 W N 6.435 127.762 121.300 0.045 0.000 2.283 275 W HA 0.397 5.049 4.660 -0.012 0.000 0.317 275 W C 0.086 176.550 176.519 -0.092 0.000 1.042 275 W CA -1.162 56.224 57.345 0.069 0.000 1.348 275 W CB 0.466 30.002 29.460 0.127 0.000 1.216 275 W HN 0.694 nan 8.180 nan 0.000 0.404 276 I N 3.431 123.566 120.570 -0.725 0.000 3.856 276 I HA 0.290 4.454 4.170 -0.011 0.000 0.333 276 I C -1.165 174.273 176.117 -1.131 0.000 1.525 276 I CA -0.298 60.512 61.300 -0.817 0.000 1.173 276 I CB -0.384 37.178 38.000 -0.730 0.000 1.175 276 I HN 0.132 nan 8.210 nan 0.000 0.424 277 Y N -0.479 119.434 120.300 -0.646 0.000 2.659 277 Y HA 0.464 5.008 4.550 -0.011 0.000 0.333 277 Y C 1.637 177.441 175.900 -0.159 0.000 1.064 277 Y CA -0.950 56.851 58.100 -0.499 0.000 1.141 277 Y CB 1.343 39.317 38.460 -0.810 0.000 1.316 277 Y HN -0.141 nan 8.280 nan 0.000 0.509 278 S N -0.255 115.537 115.700 0.153 0.000 2.423 278 S HA 0.006 4.469 4.470 -0.011 0.000 0.231 278 S C 0.226 174.920 174.600 0.158 0.000 1.014 278 S CA 0.560 58.845 58.200 0.141 0.000 0.965 278 S CB -0.098 63.201 63.200 0.165 0.000 0.785 278 S HN 0.278 nan 8.310 nan 0.000 0.495 279 V N 3.452 123.487 119.914 0.201 0.000 2.448 279 V HA 0.298 4.411 4.120 -0.011 0.000 0.295 279 V C -0.186 176.014 176.094 0.175 0.000 1.025 279 V CA -1.430 60.941 62.300 0.118 0.000 0.859 279 V CB 1.451 33.249 31.823 -0.041 0.000 0.988 279 V HN 0.499 nan 8.190 nan 0.000 0.431 280 N N 3.520 122.260 118.700 0.066 0.000 2.482 280 N HA 0.143 4.876 4.740 -0.011 0.000 0.260 280 N C 1.025 176.336 175.510 -0.332 0.000 1.236 280 N CA -0.416 52.637 53.050 0.005 0.000 0.938 280 N CB 0.671 39.153 38.487 -0.008 0.000 1.128 280 N HN 0.743 nan 8.380 nan 0.000 0.448 281 K N 0.439 120.463 120.400 -0.627 0.000 2.103 281 K HA -0.216 4.098 4.320 -0.011 0.000 0.207 281 K C 0.904 176.942 176.600 -0.937 0.000 1.048 281 K CA 1.542 57.014 56.287 -1.358 0.000 0.930 281 K CB -0.150 31.437 32.500 -1.522 0.000 0.716 281 K HN 0.558 nan 8.250 nan 0.000 0.444 282 E N 1.391 121.313 120.200 -0.464 0.000 2.072 282 E HA -0.147 4.196 4.350 -0.011 0.000 0.191 282 E C 2.222 178.753 176.600 -0.116 0.000 0.985 282 E CA 1.506 57.787 56.400 -0.198 0.000 0.801 282 E CB -0.082 29.580 29.700 -0.063 0.000 0.750 282 E HN 0.407 nan 8.360 nan 0.000 0.452 283 Q N 0.010 119.718 119.800 -0.153 0.000 2.084 283 Q HA -0.134 4.199 4.340 -0.011 0.000 0.202 283 Q C 2.287 178.195 176.000 -0.153 0.000 0.978 283 Q CA 1.066 56.806 55.803 -0.104 0.000 0.844 283 Q CB -0.158 28.534 28.738 -0.076 0.000 0.898 283 Q HN 0.303 nan 8.270 nan 0.000 0.426 284 L N 0.011 121.069 121.223 -0.275 0.000 2.027 284 L HA -0.149 4.185 4.340 -0.011 0.000 0.206 284 L C 2.530 179.416 176.870 0.027 0.000 1.074 284 L CA 1.025 55.748 54.840 -0.195 0.000 0.745 284 L CB -0.557 41.270 42.059 -0.387 0.000 0.898 284 L HN 0.183 nan 8.230 nan 0.000 0.433 285 A N -0.090 122.661 122.820 -0.115 0.000 1.902 285 A HA -0.189 4.124 4.320 -0.011 0.000 0.217 285 A C 2.382 180.105 177.584 0.233 0.000 1.181 285 A CA 1.335 53.401 52.037 0.049 0.000 0.623 285 A CB -0.481 18.385 19.000 -0.222 0.000 0.818 285 A HN 0.295 nan 8.150 nan 0.000 0.443 286 R N -0.571 120.080 120.500 0.251 0.000 2.105 286 R HA -0.107 4.226 4.340 -0.011 0.000 0.239 286 R C 1.925 178.313 176.300 0.145 0.000 1.135 286 R CA 1.198 57.444 56.100 0.243 0.000 0.967 286 R CB -0.394 29.987 30.300 0.136 0.000 0.861 286 R HN 0.480 nan 8.270 nan 0.000 0.442 287 A N -0.203 122.468 122.820 -0.247 0.000 2.302 287 A HA 0.270 4.584 4.320 -0.011 0.000 0.219 287 A C 1.249 178.668 177.584 -0.275 0.000 1.243 287 A CA 0.714 52.176 52.037 -0.959 0.000 0.856 287 A CB -0.017 18.376 19.000 -1.013 0.000 0.893 287 A HN 0.474 nan 8.150 nan 0.000 0.491 288 G N -1.863 106.984 108.800 0.078 0.000 2.194 288 G HA2 -0.233 3.721 3.960 -0.011 0.000 0.236 288 G HA3 -0.233 3.721 3.960 -0.011 0.000 0.236 288 G C -0.037 174.862 174.900 -0.002 0.000 0.987 288 G CA 0.030 45.132 45.100 0.003 0.000 0.635 288 G HN 0.331 nan 8.290 nan 0.000 0.520 289 F N 1.039 121.087 119.950 0.163 0.000 2.384 289 F HA 0.677 5.196 4.527 -0.014 0.000 0.338 289 F C 0.682 176.590 175.800 0.180 0.000 1.103 289 F CA -0.663 57.389 58.000 0.087 0.000 1.157 289 F CB 0.670 39.664 39.000 -0.011 0.000 1.167 289 F HN 0.310 nan 8.300 nan 0.000 0.529 290 Y N 0.140 120.528 120.300 0.146 0.000 2.545 290 Y HA 0.862 5.406 4.550 -0.011 0.000 0.348 290 Y C -0.785 174.833 175.900 -0.471 0.000 1.002 290 Y CA -2.201 55.780 58.100 -0.197 0.000 1.039 290 Y CB 0.687 39.074 38.460 -0.122 0.000 1.271 290 Y HN 0.727 nan 8.280 nan 0.000 0.467 291 A N 2.850 125.127 122.820 -0.904 0.000 2.354 291 A HA 0.513 4.827 4.320 -0.011 0.000 0.269 291 A C 0.074 177.526 177.584 -0.219 0.000 1.109 291 A CA -0.753 50.869 52.037 -0.692 0.000 0.800 291 A CB 0.240 18.668 19.000 -0.954 0.000 1.045 291 A HN 1.009 nan 8.150 nan 0.000 0.489 292 L N 1.879 123.029 121.223 -0.121 0.000 2.607 292 L HA 0.257 4.590 4.340 -0.011 0.000 0.228 292 L C 1.539 178.413 176.870 0.007 0.000 1.123 292 L CA 0.663 55.483 54.840 -0.033 0.000 0.890 292 L CB -0.081 41.946 42.059 -0.053 0.000 1.103 292 L HN 1.152 nan 8.230 nan 0.000 0.468 293 G N 1.280 110.101 108.800 0.035 0.000 2.160 293 G HA2 -0.297 3.656 3.960 -0.011 0.000 0.244 293 G HA3 -0.297 3.656 3.960 -0.011 0.000 0.244 293 G C 0.037 174.965 174.900 0.046 0.000 1.022 293 G CA 0.246 45.387 45.100 0.068 0.000 0.741 293 G HN 0.480 nan 8.290 nan 0.000 0.508 294 E N -0.315 119.894 120.200 0.015 0.000 2.409 294 E HA 0.497 4.840 4.350 -0.011 0.000 0.259 294 E C 1.084 177.623 176.600 -0.102 0.000 0.932 294 E CA 0.149 56.536 56.400 -0.021 0.000 0.809 294 E CB 0.259 29.944 29.700 -0.024 0.000 1.341 294 E HN 1.532 nan 8.360 nan 0.000 0.405 295 G N 4.526 113.243 108.800 -0.137 0.000 2.582 295 G HA2 -0.373 3.581 3.960 -0.011 0.000 0.288 295 G HA3 -0.373 3.581 3.960 -0.011 0.000 0.288 295 G C 0.435 174.733 174.900 -1.003 0.000 1.247 295 G CA 0.544 45.371 45.100 -0.455 0.000 0.972 295 G HN 0.749 nan 8.290 nan 0.000 0.557 296 D N 0.775 120.504 120.400 -1.118 0.000 2.325 296 D HA 0.109 4.742 4.640 -0.011 0.000 0.225 296 D C 0.871 177.142 176.300 -0.048 0.000 1.096 296 D CA 0.324 53.851 54.000 -0.788 0.000 0.844 296 D CB -0.067 40.349 40.800 -0.641 0.000 0.925 296 D HN 0.611 nan 8.370 nan 0.000 0.513 297 K N 0.978 121.331 120.400 -0.078 0.000 2.453 297 K HA 0.172 4.486 4.320 -0.011 0.000 0.280 297 K C -0.106 176.494 176.600 0.001 0.000 1.045 297 K CA -0.073 56.209 56.287 -0.008 0.000 1.059 297 K CB 0.545 33.013 32.500 -0.054 0.000 0.901 297 K HN 0.122 nan 8.250 nan 0.000 0.475 298 V N 0.556 120.470 119.914 0.000 0.000 3.126 298 V HA 0.696 4.810 4.120 -0.011 0.000 0.314 298 V C -0.968 175.075 176.094 -0.086 0.000 1.138 298 V CA -1.019 61.214 62.300 -0.111 0.000 1.034 298 V CB 1.990 33.734 31.823 -0.131 0.000 1.075 298 V HN 0.773 nan 8.190 nan 0.000 0.442 299 K N 0.577 120.860 120.400 -0.196 0.000 2.523 299 K HA 0.552 4.865 4.320 -0.011 0.000 0.257 299 K C -1.474 175.036 176.600 -0.151 0.000 0.932 299 K CA -0.470 55.707 56.287 -0.183 0.000 0.812 299 K CB 2.206 34.436 32.500 -0.450 0.000 1.326 299 K HN 1.147 nan 8.250 nan 0.000 0.433 300 C N 5.198 124.467 119.300 -0.052 0.000 2.527 300 C HA 0.308 4.761 4.460 -0.011 0.000 0.396 300 C C 1.871 176.908 174.990 0.078 0.000 1.289 300 C CA -0.610 58.313 59.018 -0.158 0.000 2.047 300 C CB -1.152 26.367 27.740 -0.368 0.000 2.568 300 C HN 0.889 nan 8.230 nan 0.000 0.573 301 F N 3.264 123.319 119.950 0.175 0.000 2.365 301 F HA -0.009 4.512 4.527 -0.009 0.000 0.300 301 F C 2.024 177.864 175.800 0.067 0.000 1.090 301 F CA 1.768 59.875 58.000 0.179 0.000 1.408 301 F CB -0.746 38.257 39.000 0.006 0.000 1.060 301 F HN 0.790 nan 8.300 nan 0.000 0.534 302 H N 0.736 119.236 119.070 -0.951 0.000 2.355 302 H HA 0.018 4.568 4.556 -0.010 0.000 0.312 302 H C 2.356 177.519 175.328 -0.274 0.000 1.051 302 H CA 1.836 57.435 56.048 -0.748 0.000 1.389 302 H CB -0.365 28.838 29.762 -0.932 0.000 1.455 302 H HN 0.435 nan 8.280 nan 0.000 0.575 303 C N -0.370 118.926 119.300 -0.007 0.000 2.514 303 C HA 0.414 4.867 4.460 -0.011 0.000 0.271 303 C C 1.889 176.825 174.990 -0.091 0.000 1.399 303 C CA 0.616 59.631 59.018 -0.004 0.000 1.765 303 C CB -0.363 27.387 27.740 0.018 0.000 1.893 303 C HN 0.773 nan 8.230 nan 0.000 0.531 304 G N 0.350 109.089 108.800 -0.102 0.000 2.159 304 G HA2 0.007 3.960 3.960 -0.011 0.000 0.256 304 G HA3 0.007 3.960 3.960 -0.011 0.000 0.256 304 G C 0.419 175.198 174.900 -0.201 0.000 0.977 304 G CA 0.245 45.289 45.100 -0.094 0.000 0.652 304 G HN 1.288 nan 8.290 nan 0.000 0.531 305 G N 0.348 108.903 108.800 -0.409 0.000 2.361 305 G HA2 0.639 4.593 3.960 -0.011 0.000 0.260 305 G HA3 0.639 4.593 3.960 -0.011 0.000 0.260 305 G C 0.573 175.354 174.900 -0.199 0.000 1.261 305 G CA 0.638 45.277 45.100 -0.769 0.000 0.897 305 G HN 1.162 nan 8.290 nan 0.000 0.499 306 G N 0.542 109.313 108.800 -0.049 0.000 2.389 306 G HA2 0.607 4.561 3.960 -0.011 0.000 0.317 306 G HA3 0.607 4.561 3.960 -0.011 0.000 0.317 306 G C -0.670 174.261 174.900 0.050 0.000 1.137 306 G CA -0.638 44.479 45.100 0.029 0.000 0.870 306 G HN 0.631 nan 8.290 nan 0.000 0.496 307 L N 0.413 121.636 121.223 0.001 0.000 2.455 307 L HA 0.623 4.956 4.340 -0.011 0.000 0.264 307 L C -0.089 176.760 176.870 -0.036 0.000 0.968 307 L CA -0.709 54.022 54.840 -0.181 0.000 0.827 307 L CB 2.825 44.674 42.059 -0.349 0.000 1.317 307 L HN 0.638 nan 8.230 nan 0.000 0.407 308 T N -0.754 113.680 114.554 -0.200 0.000 2.887 308 T HA 0.402 4.746 4.350 -0.011 0.000 0.292 308 T C -1.413 173.205 174.700 -0.137 0.000 1.087 308 T CA -0.216 61.849 62.100 -0.057 0.000 1.009 308 T CB 1.089 69.906 68.868 -0.083 0.000 1.203 308 T HN 0.690 nan 8.240 nan 0.000 0.518 309 D N 1.108 121.511 120.400 0.004 0.000 2.746 309 D HA -0.126 4.507 4.640 -0.011 0.000 0.241 309 D C -1.247 175.055 176.300 0.003 0.000 1.140 309 D CA 0.742 54.738 54.000 -0.007 0.000 0.707 309 D CB -1.056 39.709 40.800 -0.059 0.000 1.034 309 D HN 0.417 nan 8.370 nan 0.000 0.423 310 W N 1.143 122.415 121.300 -0.047 0.000 2.218 310 W HA 0.279 4.934 4.660 -0.008 0.000 0.326 310 W C 1.280 177.814 176.519 0.025 0.000 1.276 310 W CA -0.217 57.125 57.345 -0.006 0.000 1.210 310 W CB 0.660 30.127 29.460 0.011 0.000 1.143 310 W HN -0.255 nan 8.180 nan 0.000 0.563 311 K N 4.177 124.722 120.400 0.242 0.000 2.098 311 K HA 0.235 4.548 4.320 -0.011 0.000 0.258 311 K C -1.538 175.183 176.600 0.203 0.000 0.973 311 K CA -1.996 54.394 56.287 0.173 0.000 0.898 311 K CB 0.677 33.239 32.500 0.104 0.000 1.057 311 K HN 0.143 nan 8.250 nan 0.000 0.447 312 P HA -0.120 nan 4.420 nan 0.000 0.225 312 P C 0.766 178.144 177.300 0.131 0.000 1.148 312 P CA 1.052 64.234 63.100 0.136 0.000 0.779 312 P CB 0.253 32.011 31.700 0.095 0.000 0.780 313 S N -1.746 114.028 115.700 0.123 0.000 2.562 313 S HA 0.032 4.495 4.470 -0.011 0.000 0.221 313 S C 0.711 175.396 174.600 0.142 0.000 0.975 313 S CA -0.179 58.087 58.200 0.111 0.000 0.918 313 S CB -0.647 62.603 63.200 0.084 0.000 0.772 313 S HN 0.200 nan 8.310 nan 0.000 0.531 314 E N 2.246 122.563 120.200 0.195 0.000 2.259 314 E HA 0.209 4.553 4.350 -0.011 0.000 0.281 314 E C -1.044 175.746 176.600 0.316 0.000 1.027 314 E CA -0.405 56.144 56.400 0.247 0.000 0.838 314 E CB 0.716 30.577 29.700 0.269 0.000 1.066 314 E HN 0.303 nan 8.360 nan 0.000 0.401 315 D N 4.294 124.874 120.400 0.301 0.000 2.280 315 D HA 0.088 4.721 4.640 -0.011 0.000 0.243 315 D C -1.806 174.769 176.300 0.459 0.000 1.129 315 D CA -2.229 51.968 54.000 0.327 0.000 0.848 315 D CB 1.515 42.494 40.800 0.299 0.000 1.107 315 D HN 0.100 nan 8.370 nan 0.000 0.471 316 P HA -0.117 nan 4.420 nan 0.000 0.216 316 P C 1.008 178.674 177.300 0.610 0.000 1.150 316 P CA 1.206 64.616 63.100 0.515 0.000 0.843 316 P CB 0.082 31.851 31.700 0.116 0.000 0.787 317 W N 0.238 121.832 121.300 0.489 0.000 2.388 317 W HA -0.094 4.558 4.660 -0.013 0.000 0.294 317 W C 2.392 179.212 176.519 0.501 0.000 1.212 317 W CA 0.550 58.164 57.345 0.449 0.000 1.271 317 W CB -0.367 29.230 29.460 0.228 0.000 1.126 317 W HN 0.029 nan 8.180 nan 0.000 0.535 318 E N -0.202 120.394 120.200 0.659 0.000 2.072 318 E HA -0.238 4.105 4.350 -0.011 0.000 0.191 318 E C 2.197 179.007 176.600 0.351 0.000 0.985 318 E CA 0.941 57.597 56.400 0.428 0.000 0.801 318 E CB -0.295 29.573 29.700 0.280 0.000 0.750 318 E HN 0.255 nan 8.360 nan 0.000 0.452 319 Q N -0.011 120.031 119.800 0.403 0.000 2.084 319 Q HA -0.187 4.147 4.340 -0.011 0.000 0.202 319 Q C 2.008 178.337 176.000 0.548 0.000 0.978 319 Q CA 1.379 57.400 55.803 0.363 0.000 0.844 319 Q CB -0.484 28.352 28.738 0.163 0.000 0.898 319 Q HN 0.548 nan 8.270 nan 0.000 0.426 320 H N -0.003 119.444 119.070 0.629 0.000 2.319 320 H HA -0.125 4.423 4.556 -0.013 0.000 0.299 320 H C 1.863 177.515 175.328 0.540 0.000 1.092 320 H CA 1.345 57.817 56.048 0.706 0.000 1.302 320 H CB 0.291 30.495 29.762 0.737 0.000 1.373 320 H HN 0.306 nan 8.280 nan 0.000 0.497 321 A N 0.660 123.853 122.820 0.622 0.000 1.968 321 A HA -0.114 4.200 4.320 -0.011 0.000 0.217 321 A C 2.217 179.993 177.584 0.320 0.000 1.169 321 A CA 1.245 53.536 52.037 0.423 0.000 0.638 321 A CB -0.359 18.840 19.000 0.333 0.000 0.812 321 A HN 0.427 nan 8.150 nan 0.000 0.446 322 K N -1.262 119.222 120.400 0.140 0.000 2.002 322 K HA -0.197 4.116 4.320 -0.011 0.000 0.209 322 K C 1.780 178.323 176.600 -0.096 0.000 1.048 322 K CA 1.835 58.056 56.287 -0.110 0.000 0.930 322 K CB -0.284 32.031 32.500 -0.308 0.000 0.714 322 K HN 0.632 nan 8.250 nan 0.000 0.438 323 W N -0.649 120.597 121.300 -0.090 0.000 2.539 323 W HA 0.043 4.707 4.660 0.006 0.000 0.281 323 W C 0.341 176.640 176.519 -0.366 0.000 1.220 323 W CA 0.120 57.211 57.345 -0.424 0.000 1.332 323 W CB 0.290 29.163 29.460 -0.977 0.000 1.095 323 W HN -0.000 nan 8.180 nan 0.000 0.571 324 Y N 0.484 121.073 120.300 0.481 0.000 2.470 324 Y HA 0.249 4.794 4.550 -0.009 0.000 0.352 324 Y C -1.676 174.407 175.900 0.305 0.000 0.967 324 Y CA -1.992 56.335 58.100 0.378 0.000 1.121 324 Y CB 0.334 39.054 38.460 0.435 0.000 1.149 324 Y HN -0.199 nan 8.280 nan 0.000 0.641 325 P HA -0.070 nan 4.420 nan 0.000 0.230 325 P C 1.325 178.707 177.300 0.138 0.000 1.158 325 P CA 1.077 64.308 63.100 0.217 0.000 0.769 325 P CB 0.351 32.082 31.700 0.053 0.000 0.807 326 G N -0.608 108.280 108.800 0.147 0.000 3.042 326 G HA2 -0.043 3.910 3.960 -0.011 0.000 0.212 326 G HA3 -0.043 3.910 3.960 -0.011 0.000 0.212 326 G C 0.333 175.278 174.900 0.075 0.000 1.166 326 G CA -0.166 44.988 45.100 0.090 0.000 0.767 326 G HN 0.370 nan 8.290 nan 0.000 0.546 327 C N 1.590 120.956 119.300 0.109 0.000 2.648 327 C HA 0.350 4.803 4.460 -0.011 0.000 0.419 327 C C 1.749 176.681 174.990 -0.095 0.000 1.352 327 C CA -0.482 58.559 59.018 0.038 0.000 1.816 327 C CB 0.475 28.276 27.740 0.102 0.000 2.598 327 C HN 0.338 nan 8.230 nan 0.000 0.598 328 K N 3.829 124.081 120.400 -0.248 0.000 2.305 328 K HA -0.056 4.257 4.320 -0.011 0.000 0.199 328 K C 1.388 177.745 176.600 -0.405 0.000 1.047 328 K CA 1.187 57.269 56.287 -0.342 0.000 0.976 328 K CB -0.495 31.792 32.500 -0.354 0.000 0.765 328 K HN 0.945 nan 8.250 nan 0.000 0.474 329 Y N 1.765 121.680 120.300 -0.643 0.000 2.200 329 Y HA -0.173 4.370 4.550 -0.011 0.000 0.290 329 Y C 2.089 177.940 175.900 -0.082 0.000 1.137 329 Y CA 0.947 58.896 58.100 -0.251 0.000 1.163 329 Y CB -0.339 38.034 38.460 -0.144 0.000 0.988 329 Y HN -0.044 nan 8.280 nan 0.000 0.518 330 L N -0.094 121.025 121.223 -0.173 0.000 2.012 330 L HA -0.188 4.145 4.340 -0.011 0.000 0.210 330 L C 2.271 178.959 176.870 -0.303 0.000 1.073 330 L CA 1.869 56.566 54.840 -0.238 0.000 0.748 330 L CB -1.219 40.743 42.059 -0.162 0.000 0.891 330 L HN 0.387 nan 8.230 nan 0.000 0.431 331 L N -0.117 120.987 121.223 -0.198 0.000 2.012 331 L HA -0.248 4.086 4.340 -0.011 0.000 0.210 331 L C 2.530 179.280 176.870 -0.200 0.000 1.073 331 L CA 2.285 57.029 54.840 -0.159 0.000 0.748 331 L CB -0.852 41.144 42.059 -0.103 0.000 0.891 331 L HN 0.559 nan 8.230 nan 0.000 0.431 332 E N -1.496 118.576 120.200 -0.213 0.000 2.051 332 E HA -0.240 4.103 4.350 -0.011 0.000 0.192 332 E C 2.059 178.497 176.600 -0.270 0.000 0.991 332 E CA 1.245 57.534 56.400 -0.185 0.000 0.799 332 E CB 0.021 29.657 29.700 -0.106 0.000 0.748 332 E HN 0.558 nan 8.360 nan 0.000 0.449 333 Q N -0.308 119.223 119.800 -0.447 0.000 2.137 333 Q HA -0.043 4.290 4.340 -0.011 0.000 0.198 333 Q C 1.761 177.385 176.000 -0.627 0.000 0.960 333 Q CA 0.928 56.407 55.803 -0.541 0.000 0.847 333 Q CB 0.264 28.560 28.738 -0.736 0.000 0.915 333 Q HN 0.133 nan 8.270 nan 0.000 0.448 334 K N -0.884 119.096 120.400 -0.699 0.000 2.399 334 K HA 0.259 4.572 4.320 -0.011 0.000 0.196 334 K C 0.742 177.133 176.600 -0.348 0.000 1.117 334 K CA 0.815 56.669 56.287 -0.722 0.000 0.965 334 K CB 0.985 32.821 32.500 -1.106 0.000 0.983 334 K HN 0.218 nan 8.250 nan 0.000 0.531 335 G N 1.780 110.441 108.800 -0.232 0.000 2.690 335 G HA2 -0.255 3.698 3.960 -0.011 0.000 0.686 335 G HA3 -0.255 3.698 3.960 -0.011 0.000 0.686 335 G C 0.327 175.210 174.900 -0.028 0.000 1.277 335 G CA 0.057 45.092 45.100 -0.109 0.000 0.799 335 G HN 0.132 nan 8.290 nan 0.000 0.613 336 Q N -0.456 119.332 119.800 -0.019 0.000 2.124 336 Q HA -0.140 4.193 4.340 -0.011 0.000 0.202 336 Q C 2.254 178.268 176.000 0.023 0.000 0.977 336 Q CA 2.028 57.833 55.803 0.004 0.000 0.850 336 Q CB -0.088 28.646 28.738 -0.007 0.000 0.901 336 Q HN 0.637 nan 8.270 nan 0.000 0.429 337 E N -0.265 119.947 120.200 0.020 0.000 2.106 337 E HA -0.194 4.149 4.350 -0.011 0.000 0.192 337 E C 1.648 178.269 176.600 0.035 0.000 0.984 337 E CA 0.934 57.346 56.400 0.020 0.000 0.806 337 E CB -0.488 29.219 29.700 0.011 0.000 0.750 337 E HN 0.501 nan 8.360 nan 0.000 0.458 338 Y N 1.373 121.634 120.300 -0.065 0.000 2.128 338 Y HA -0.208 4.340 4.550 -0.003 0.000 0.284 338 Y C 2.192 178.070 175.900 -0.036 0.000 1.154 338 Y CA 1.649 59.707 58.100 -0.070 0.000 1.149 338 Y CB -0.319 38.063 38.460 -0.129 0.000 0.976 338 Y HN -0.075 nan 8.280 nan 0.000 0.505 339 I N 0.311 120.919 120.570 0.064 0.000 2.142 339 I HA -0.351 3.813 4.170 -0.011 0.000 0.240 339 I C 1.949 178.094 176.117 0.046 0.000 1.078 339 I CA 1.570 62.904 61.300 0.057 0.000 1.343 339 I CB -0.585 37.495 38.000 0.133 0.000 1.046 339 I HN 0.269 nan 8.210 nan 0.000 0.405 340 N N 1.094 119.813 118.700 0.032 0.000 2.120 340 N HA -0.162 4.572 4.740 -0.011 0.000 0.188 340 N C 1.531 177.033 175.510 -0.012 0.000 1.024 340 N CA 1.411 54.481 53.050 0.034 0.000 0.852 340 N CB -0.726 37.769 38.487 0.013 0.000 1.003 340 N HN 0.437 nan 8.380 nan 0.000 0.424 341 N N 0.379 119.034 118.700 -0.075 0.000 2.223 341 N HA 0.009 4.743 4.740 -0.011 0.000 0.185 341 N C 1.631 177.038 175.510 -0.172 0.000 1.016 341 N CA 0.382 53.367 53.050 -0.109 0.000 0.863 341 N CB 0.008 38.428 38.487 -0.112 0.000 0.983 341 N HN 0.193 nan 8.380 nan 0.000 0.429 342 I N 0.355 120.759 120.570 -0.277 0.000 2.286 342 I HA -0.260 3.903 4.170 -0.011 0.000 0.248 342 I C 1.720 177.610 176.117 -0.378 0.000 1.115 342 I CA 1.078 62.151 61.300 -0.378 0.000 1.392 342 I CB -0.137 37.550 38.000 -0.523 0.000 1.065 342 I HN 0.346 nan 8.210 nan 0.000 0.418 343 H N 0.023 119.022 119.070 -0.118 0.000 2.547 343 H HA 0.259 4.799 4.556 -0.027 0.000 0.272 343 H C 0.673 175.956 175.328 -0.075 0.000 0.971 343 H CA 0.350 56.344 56.048 -0.091 0.000 1.245 343 H CB 0.326 30.044 29.762 -0.073 0.000 1.440 343 H HN 0.216 nan 8.280 nan 0.000 0.540 344 L N 2.367 123.603 121.223 0.022 0.000 2.352 344 L HA 0.131 4.464 4.340 -0.011 0.000 0.272 344 L C 0.963 177.812 176.870 -0.035 0.000 1.109 344 L CA -0.254 54.583 54.840 -0.005 0.000 0.952 344 L CB 0.733 42.789 42.059 -0.006 0.000 1.314 344 L HN -0.032 nan 8.230 nan 0.000 0.427 345 T N 0.000 114.531 114.554 -0.039 0.000 3.816 345 T HA 0.000 4.343 4.350 -0.011 0.000 0.228 345 T CA 0.000 62.069 62.100 -0.051 0.000 1.349 345 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 345 T HN 0.000 nan 8.240 nan 0.000 0.658