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 2aye_1_F DATA FIRST_RESID 282 DATA SEQUENCE SATPIVQFQG ESNCLKCFRY RLDKHRHLFD LISSTWHWAS PKAPHKHAIV DATA SEQUENCE TVTYHSEEQR QQFLNVVKIP PTIRHKLGFM SMHLL 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 282 S HA 0.000 nan 4.470 nan 0.000 0.327 282 S C 0.000 174.643 174.600 0.071 0.000 1.055 282 S CA 0.000 58.231 58.200 0.051 0.000 1.107 282 S CB 0.000 63.225 63.200 0.043 0.000 0.593 283 A N 1.196 124.062 122.820 0.077 0.000 2.305 283 A HA 0.808 5.130 4.320 0.002 0.000 0.322 283 A C 0.096 177.838 177.584 0.264 0.000 1.187 283 A CA -0.403 51.721 52.037 0.146 0.000 0.825 283 A CB 0.936 19.947 19.000 0.017 0.000 1.164 283 A HN 0.339 nan 8.150 nan 0.000 0.498 284 T N 4.940 119.665 114.554 0.284 0.000 2.771 284 T HA 0.563 4.915 4.350 0.002 0.000 0.281 284 T C -2.716 172.112 174.700 0.213 0.000 0.982 284 T CA -0.985 61.249 62.100 0.223 0.000 0.978 284 T CB 1.251 70.188 68.868 0.114 0.000 0.930 284 T HN 0.472 nan 8.240 nan 0.000 0.447 285 P HA 0.427 nan 4.420 nan 0.000 0.276 285 P C -0.605 176.644 177.300 -0.085 0.000 1.230 285 P CA -0.467 62.427 63.100 -0.342 0.000 0.776 285 P CB 0.375 31.892 31.700 -0.305 0.000 0.888 286 I N -0.775 119.692 120.570 -0.172 0.000 3.074 286 I HA 0.717 4.888 4.170 0.002 0.000 0.310 286 I C -1.353 174.737 176.117 -0.044 0.000 1.153 286 I CA -1.494 59.806 61.300 0.001 0.000 0.993 286 I CB 2.475 40.465 38.000 -0.017 0.000 1.237 286 I HN -0.069 nan 8.210 nan 0.000 0.443 287 V N 2.700 122.617 119.914 0.006 0.000 2.540 287 V HA 0.387 4.508 4.120 0.002 0.000 0.302 287 V C -0.399 175.541 176.094 -0.258 0.000 1.035 287 V CA -0.421 61.753 62.300 -0.209 0.000 0.873 287 V CB 1.647 33.242 31.823 -0.381 0.000 0.992 287 V HN 0.741 nan 8.190 nan 0.000 0.428 288 Q N 3.325 122.975 119.800 -0.251 0.000 2.303 288 Q HA 0.523 4.864 4.340 0.002 0.000 0.257 288 Q C -1.466 174.344 176.000 -0.318 0.000 0.941 288 Q CA -0.224 55.477 55.803 -0.170 0.000 0.931 288 Q CB 1.601 30.313 28.738 -0.044 0.000 1.215 288 Q HN 0.627 nan 8.270 nan 0.000 0.437 289 F N 1.796 121.779 119.950 0.055 0.000 2.421 289 F HA 0.351 4.880 4.527 0.002 0.000 0.337 289 F C 0.308 176.085 175.800 -0.038 0.000 1.105 289 F CA -0.500 57.535 58.000 0.059 0.000 1.049 289 F CB 1.451 40.544 39.000 0.154 0.000 1.139 289 F HN 0.315 nan 8.300 nan 0.000 0.479 290 Q N 1.661 121.523 119.800 0.105 0.000 2.359 290 Q HA 0.798 5.139 4.340 0.002 0.000 0.274 290 Q C -0.355 175.633 176.000 -0.020 0.000 1.074 290 Q CA -1.120 54.678 55.803 -0.008 0.000 0.810 290 Q CB 3.047 31.721 28.738 -0.107 0.000 1.342 290 Q HN 0.925 nan 8.270 nan 0.000 0.427 291 G N 0.585 109.328 108.800 -0.096 0.000 2.323 291 G HA2 0.042 4.004 3.960 0.002 0.000 0.291 291 G HA3 0.042 4.004 3.960 0.002 0.000 0.291 291 G C -1.581 172.950 174.900 -0.615 0.000 1.278 291 G CA -0.823 44.059 45.100 -0.363 0.000 0.860 291 G HN 0.429 nan 8.290 nan 0.000 0.504 292 E N 0.378 120.118 120.200 -0.767 0.000 2.414 292 E HA 0.200 4.551 4.350 0.002 0.000 0.263 292 E C 1.887 178.374 176.600 -0.187 0.000 1.000 292 E CA 0.596 56.726 56.400 -0.451 0.000 0.914 292 E CB 1.217 30.749 29.700 -0.280 0.000 0.948 292 E HN 0.634 nan 8.360 nan 0.000 0.444 293 S N 4.608 120.256 115.700 -0.086 0.000 2.368 293 S HA -0.191 4.280 4.470 0.002 0.000 0.225 293 S C 1.287 175.877 174.600 -0.017 0.000 1.030 293 S CA 1.124 59.306 58.200 -0.030 0.000 0.999 293 S CB -0.103 63.101 63.200 0.005 0.000 0.844 293 S HN 0.543 nan 8.310 nan 0.000 0.459 294 N N 1.378 120.063 118.700 -0.024 0.000 2.149 294 N HA -0.068 4.673 4.740 0.002 0.000 0.188 294 N C 1.912 177.409 175.510 -0.021 0.000 1.019 294 N CA 1.472 54.511 53.050 -0.020 0.000 0.857 294 N CB -1.156 37.316 38.487 -0.025 0.000 0.997 294 N HN 0.496 nan 8.380 nan 0.000 0.426 295 C N 0.939 120.214 119.300 -0.043 0.000 2.413 295 C HA -0.027 4.434 4.460 0.002 0.000 0.276 295 C C 2.882 177.876 174.990 0.007 0.000 1.248 295 C CA 0.284 59.277 59.018 -0.042 0.000 1.742 295 C CB -1.232 26.451 27.740 -0.095 0.000 2.017 295 C HN 0.403 nan 8.230 nan 0.000 0.481 296 L N 0.256 121.484 121.223 0.009 0.000 2.109 296 L HA -0.121 4.220 4.340 0.002 0.000 0.207 296 L C 2.639 179.568 176.870 0.098 0.000 1.086 296 L CA 1.412 56.297 54.840 0.075 0.000 0.760 296 L CB -0.502 41.584 42.059 0.045 0.000 0.910 296 L HN 0.371 nan 8.230 nan 0.000 0.437 297 K N -0.809 119.627 120.400 0.059 0.000 2.057 297 K HA -0.221 4.101 4.320 0.002 0.000 0.207 297 K C 2.305 178.953 176.600 0.080 0.000 1.049 297 K CA 1.645 57.969 56.287 0.061 0.000 0.931 297 K CB -0.504 32.018 32.500 0.037 0.000 0.714 297 K HN 0.408 nan 8.250 nan 0.000 0.440 298 C N 0.729 120.066 119.300 0.062 0.000 2.432 298 C HA -0.140 4.321 4.460 0.002 0.000 0.277 298 C C 2.426 177.529 174.990 0.188 0.000 1.249 298 C CA 0.500 59.559 59.018 0.070 0.000 1.725 298 C CB -1.084 26.667 27.740 0.019 0.000 2.028 298 C HN 0.480 nan 8.230 nan 0.000 0.477 299 F N 2.120 122.061 119.950 -0.015 0.000 2.095 299 F HA -0.075 4.453 4.527 0.002 0.000 0.298 299 F C 2.620 178.405 175.800 -0.024 0.000 1.104 299 F CA 2.283 60.252 58.000 -0.052 0.000 1.232 299 F CB -0.903 37.998 39.000 -0.164 0.000 0.987 299 F HN 0.270 nan 8.300 nan 0.000 0.475 300 R N -0.964 119.514 120.500 -0.036 0.000 2.081 300 R HA -0.272 4.070 4.340 0.002 0.000 0.235 300 R C 2.476 178.772 176.300 -0.007 0.000 1.131 300 R CA 1.942 57.970 56.100 -0.120 0.000 0.960 300 R CB -1.094 29.187 30.300 -0.032 0.000 0.856 300 R HN 0.515 nan 8.270 nan 0.000 0.436 301 Y N 0.773 121.048 120.300 -0.041 0.000 2.224 301 Y HA -0.259 4.292 4.550 0.002 0.000 0.289 301 Y C 2.363 178.253 175.900 -0.016 0.000 1.146 301 Y CA 1.954 60.046 58.100 -0.014 0.000 1.182 301 Y CB -0.096 38.365 38.460 0.003 0.000 0.983 301 Y HN 0.038 nan 8.280 nan 0.000 0.524 302 R N 1.070 121.685 120.500 0.191 0.000 2.073 302 R HA -0.046 4.295 4.340 0.002 0.000 0.229 302 R C 1.730 178.019 176.300 -0.019 0.000 1.120 302 R CA 1.587 57.745 56.100 0.097 0.000 0.967 302 R CB -0.916 29.512 30.300 0.213 0.000 0.862 302 R HN 0.516 nan 8.270 nan 0.000 0.436 303 L N 1.650 122.826 121.223 -0.077 0.000 2.841 303 L HA -0.169 4.173 4.340 0.002 0.000 0.249 303 L C 0.974 177.948 176.870 0.173 0.000 1.177 303 L CA 1.158 56.022 54.840 0.040 0.000 0.864 303 L CB -1.054 40.845 42.059 -0.267 0.000 1.026 303 L HN 0.419 nan 8.230 nan 0.000 0.457 304 D N 0.216 120.472 120.400 -0.241 0.000 6.556 304 D HA -0.333 4.308 4.640 0.002 0.000 0.225 304 D C 1.842 178.015 176.300 -0.212 0.000 2.051 304 D CA 2.239 56.060 54.000 -0.298 0.000 0.475 304 D CB 0.129 40.638 40.800 -0.485 0.000 0.315 304 D HN 0.221 nan 8.370 nan 0.000 1.187 305 K N -2.322 117.922 120.400 -0.260 0.000 2.436 305 K HA 0.134 4.455 4.320 0.002 0.000 0.198 305 K C 0.863 177.243 176.600 -0.367 0.000 1.174 305 K CA 0.456 56.498 56.287 -0.407 0.000 0.951 305 K CB 0.421 32.520 32.500 -0.668 0.000 1.040 305 K HN 0.440 nan 8.250 nan 0.000 0.536 306 H N -0.335 118.761 119.070 0.045 0.000 2.662 306 H HA 0.257 4.814 4.556 0.002 0.000 0.268 306 H C 1.417 176.681 175.328 -0.105 0.000 1.152 306 H CA -0.144 55.870 56.048 -0.056 0.000 1.072 306 H CB 0.923 30.663 29.762 -0.037 0.000 1.660 306 H HN 0.024 nan 8.280 nan 0.000 0.584 307 R N 1.294 121.790 120.500 -0.008 0.000 2.105 307 R HA -0.122 4.219 4.340 0.002 0.000 0.239 307 R C 2.000 178.024 176.300 -0.461 0.000 1.135 307 R CA 1.312 57.209 56.100 -0.338 0.000 0.967 307 R CB -0.042 30.152 30.300 -0.177 0.000 0.861 307 R HN 0.446 nan 8.270 nan 0.000 0.442 308 H N -0.558 118.402 119.070 -0.182 0.000 2.567 308 H HA -0.059 4.498 4.556 0.002 0.000 0.276 308 H C 1.308 176.628 175.328 -0.012 0.000 1.016 308 H CA 0.682 56.669 56.048 -0.101 0.000 1.186 308 H CB -0.163 29.576 29.762 -0.038 0.000 1.351 308 H HN 0.304 nan 8.280 nan 0.000 0.605 309 L N -0.067 120.973 121.223 -0.305 0.000 2.640 309 L HA 0.215 4.556 4.340 0.002 0.000 0.230 309 L C -0.206 176.929 176.870 0.441 0.000 1.123 309 L CA -0.191 54.698 54.840 0.083 0.000 0.900 309 L CB 0.111 42.233 42.059 0.106 0.000 1.146 309 L HN 0.137 nan 8.230 nan 0.000 0.484 310 F N -4.912 115.107 119.950 0.114 0.000 2.745 310 F HA 0.500 5.028 4.527 0.002 0.000 0.316 310 F C 0.179 175.858 175.800 -0.202 0.000 1.155 310 F CA -1.146 56.773 58.000 -0.136 0.000 0.937 310 F CB 0.792 39.520 39.000 -0.453 0.000 1.361 310 F HN -0.325 nan 8.300 nan 0.000 0.472 311 D N 0.499 120.794 120.400 -0.175 0.000 2.435 311 D HA 0.316 4.957 4.640 0.002 0.000 0.257 311 D C -0.044 176.237 176.300 -0.031 0.000 1.290 311 D CA 1.024 54.879 54.000 -0.243 0.000 0.994 311 D CB 0.143 40.611 40.800 -0.555 0.000 1.014 311 D HN 0.468 nan 8.370 nan 0.000 0.378 312 L N 0.649 121.854 121.223 -0.029 0.000 2.334 312 L HA 0.535 4.876 4.340 0.002 0.000 0.270 312 L C -0.343 176.546 176.870 0.031 0.000 1.018 312 L CA -0.916 53.940 54.840 0.026 0.000 0.811 312 L CB 2.358 44.392 42.059 -0.042 0.000 1.271 312 L HN 0.161 nan 8.230 nan 0.000 0.443 313 I N 0.702 121.299 120.570 0.046 0.000 2.569 313 I HA 0.363 4.534 4.170 0.002 0.000 0.290 313 I C -0.003 176.112 176.117 -0.003 0.000 1.088 313 I CA -0.093 61.176 61.300 -0.051 0.000 1.047 313 I CB 2.112 40.046 38.000 -0.109 0.000 1.237 313 I HN 0.790 nan 8.210 nan 0.000 0.421 314 S N 4.413 120.124 115.700 0.018 0.000 2.669 314 S HA 0.536 5.007 4.470 0.002 0.000 0.270 314 S C 0.318 174.966 174.600 0.081 0.000 1.225 314 S CA -0.271 57.956 58.200 0.045 0.000 0.991 314 S CB 1.316 64.564 63.200 0.080 0.000 0.987 314 S HN 0.775 nan 8.310 nan 0.000 0.552 315 S N 0.785 116.532 115.700 0.079 0.000 2.612 315 S HA 0.320 4.791 4.470 0.002 0.000 0.253 315 S C 0.443 175.162 174.600 0.199 0.000 1.346 315 S CA -0.177 58.086 58.200 0.104 0.000 0.976 315 S CB -0.693 62.552 63.200 0.076 0.000 0.949 315 S HN 1.227 nan 8.310 nan 0.000 0.584 316 T N 0.298 114.949 114.554 0.161 0.000 2.832 316 T HA 0.496 4.847 4.350 0.002 0.000 0.296 316 T C -0.089 174.741 174.700 0.217 0.000 0.968 316 T CA -0.884 61.306 62.100 0.150 0.000 1.107 316 T CB -0.083 68.835 68.868 0.083 0.000 0.916 316 T HN 0.844 nan 8.240 nan 0.000 0.517 317 W N 3.563 124.849 121.300 -0.023 0.000 3.060 317 W HA 0.655 5.316 4.660 0.002 0.000 0.346 317 W C -0.775 175.709 176.519 -0.059 0.000 1.194 317 W CA -1.062 56.220 57.345 -0.105 0.000 1.105 317 W CB 0.669 29.994 29.460 -0.225 0.000 1.487 317 W HN 0.953 nan 8.180 nan 0.000 0.592 318 H N -2.447 116.617 119.070 -0.009 0.000 2.990 318 H HA 0.360 4.917 4.556 0.002 0.000 0.343 318 H C -1.823 173.466 175.328 -0.065 0.000 1.270 318 H CA -1.149 54.766 56.048 -0.222 0.000 1.118 318 H CB 0.835 30.547 29.762 -0.084 0.000 1.861 318 H HN 0.568 nan 8.280 nan 0.000 0.544 319 W N 1.404 122.781 121.300 0.129 0.000 2.419 319 W HA 0.536 5.197 4.660 0.002 0.000 0.312 319 W C 0.301 176.920 176.519 0.166 0.000 1.323 319 W CA -0.360 57.062 57.345 0.129 0.000 1.293 319 W CB 0.827 30.308 29.460 0.035 0.000 1.324 319 W HN 0.685 nan 8.180 nan 0.000 0.512 320 A N 4.578 127.599 122.820 0.335 0.000 2.331 320 A HA 0.693 5.014 4.320 0.002 0.000 0.283 320 A C 0.653 178.362 177.584 0.207 0.000 1.142 320 A CA 0.273 52.470 52.037 0.266 0.000 0.812 320 A CB 0.224 19.299 19.000 0.126 0.000 1.074 320 A HN 1.136 nan 8.150 nan 0.000 0.497 321 S N 1.291 117.095 115.700 0.173 0.000 3.245 321 S HA -0.198 4.274 4.470 0.002 0.000 0.631 321 S C -1.065 173.583 174.600 0.080 0.000 2.821 321 S CA 0.547 58.811 58.200 0.106 0.000 3.266 321 S CB -2.515 60.736 63.200 0.085 0.000 0.314 321 S HN 0.606 nan 8.310 nan 0.000 1.621 322 P HA -0.124 nan 4.420 nan 0.000 0.218 322 P C 1.535 178.845 177.300 0.017 0.000 1.165 322 P CA 2.205 65.323 63.100 0.029 0.000 0.922 322 P CB -0.147 31.566 31.700 0.021 0.000 0.794 323 K N -1.082 119.324 120.400 0.010 0.000 2.400 323 K HA 0.221 4.543 4.320 0.002 0.000 0.194 323 K C 0.437 177.008 176.600 -0.048 0.000 1.033 323 K CA -0.033 56.239 56.287 -0.025 0.000 1.021 323 K CB -0.242 32.230 32.500 -0.047 0.000 0.808 323 K HN 0.055 nan 8.250 nan 0.000 0.505 324 A N 2.545 125.362 122.820 -0.006 0.000 2.608 324 A HA -0.014 4.307 4.320 0.002 0.000 0.239 324 A C -1.692 175.849 177.584 -0.072 0.000 1.018 324 A CA -0.864 51.166 52.037 -0.011 0.000 0.766 324 A CB -0.179 18.889 19.000 0.113 0.000 0.928 324 A HN 0.193 nan 8.150 nan 0.000 0.512 325 P HA -0.077 nan 4.420 nan 0.000 0.202 325 P C 0.840 178.130 177.300 -0.017 0.000 1.027 325 P CA 1.330 64.399 63.100 -0.051 0.000 0.791 325 P CB -0.305 31.416 31.700 0.036 0.000 0.612 326 H N 0.289 119.393 119.070 0.057 0.000 2.021 326 H HA 0.218 4.775 4.556 0.002 0.000 0.333 326 H C -0.025 175.328 175.328 0.042 0.000 1.934 326 H CA 0.316 56.382 56.048 0.030 0.000 1.383 326 H CB -0.107 29.675 29.762 0.033 0.000 1.670 326 H HN 0.136 nan 8.280 nan 0.000 0.533 327 K N -1.367 119.073 120.400 0.067 0.000 2.972 327 K HA 0.148 4.469 4.320 0.002 0.000 0.187 327 K C 0.555 177.197 176.600 0.071 0.000 1.122 327 K CA -0.161 56.114 56.287 -0.019 0.000 1.080 327 K CB 0.208 32.665 32.500 -0.072 0.000 0.720 327 K HN 0.530 nan 8.250 nan 0.000 0.429 328 H N 1.201 120.391 119.070 0.200 0.000 2.973 328 H HA 0.037 4.594 4.556 0.002 0.000 0.305 328 H C 1.150 176.474 175.328 -0.007 0.000 1.008 328 H CA 1.293 57.385 56.048 0.073 0.000 1.111 328 H CB 0.354 30.145 29.762 0.049 0.000 1.572 328 H HN 0.369 nan 8.280 nan 0.000 0.805 329 A N 0.244 123.122 122.820 0.098 0.000 3.068 329 A HA 0.609 4.930 4.320 0.002 0.000 0.229 329 A C -0.756 176.770 177.584 -0.097 0.000 1.561 329 A CA -0.513 51.533 52.037 0.015 0.000 0.876 329 A CB 0.551 19.554 19.000 0.006 0.000 1.700 329 A HN 0.416 nan 8.150 nan 0.000 0.535 330 I N -0.482 119.900 120.570 -0.313 0.000 2.619 330 I HA 0.473 4.644 4.170 0.002 0.000 0.292 330 I C -1.372 174.535 176.117 -0.350 0.000 1.100 330 I CA -0.735 60.256 61.300 -0.515 0.000 1.043 330 I CB 2.108 39.372 38.000 -1.226 0.000 1.239 330 I HN 0.208 nan 8.210 nan 0.000 0.420 331 V N 3.810 123.704 119.914 -0.033 0.000 2.540 331 V HA 0.432 4.553 4.120 0.002 0.000 0.302 331 V C -0.096 176.154 176.094 0.259 0.000 1.035 331 V CA -0.395 62.002 62.300 0.162 0.000 0.873 331 V CB 2.212 34.133 31.823 0.162 0.000 0.992 331 V HN 0.759 nan 8.190 nan 0.000 0.428 332 T N 4.478 119.219 114.554 0.312 0.000 2.767 332 T HA 0.615 4.966 4.350 0.002 0.000 0.284 332 T C -0.397 174.329 174.700 0.044 0.000 0.973 332 T CA -0.318 61.908 62.100 0.210 0.000 0.996 332 T CB 1.410 70.422 68.868 0.239 0.000 0.927 332 T HN 0.363 nan 8.240 nan 0.000 0.456 333 V N 3.813 123.697 119.914 -0.051 0.000 2.540 333 V HA 0.654 4.775 4.120 0.002 0.000 0.302 333 V C 0.467 176.313 176.094 -0.414 0.000 1.035 333 V CA -0.931 61.181 62.300 -0.312 0.000 0.873 333 V CB 1.934 33.498 31.823 -0.433 0.000 0.992 333 V HN 1.076 nan 8.190 nan 0.000 0.428 334 T N 1.722 115.977 114.554 -0.498 0.000 2.940 334 T HA 0.807 5.158 4.350 0.002 0.000 0.288 334 T C -1.092 173.171 174.700 -0.729 0.000 1.033 334 T CA -0.498 61.361 62.100 -0.402 0.000 1.033 334 T CB 1.650 70.405 68.868 -0.187 0.000 1.079 334 T HN 0.368 nan 8.240 nan 0.000 0.496 335 Y N -0.581 119.627 120.300 -0.154 0.000 2.576 335 Y HA 0.440 4.991 4.550 0.003 0.000 0.346 335 Y C 1.423 177.216 175.900 -0.178 0.000 1.018 335 Y CA -1.121 56.886 58.100 -0.154 0.000 1.050 335 Y CB 1.674 40.074 38.460 -0.100 0.000 1.280 335 Y HN 0.736 nan 8.280 nan 0.000 0.474 336 H N 0.031 119.203 119.070 0.170 0.000 2.529 336 H HA 0.124 4.681 4.556 0.002 0.000 0.277 336 H C 0.158 175.561 175.328 0.125 0.000 0.999 336 H CA 1.052 57.171 56.048 0.117 0.000 1.256 336 H CB 0.437 30.252 29.762 0.089 0.000 1.402 336 H HN 0.524 nan 8.280 nan 0.000 0.566 337 S N -1.284 114.560 115.700 0.240 0.000 2.615 337 S HA 0.166 4.637 4.470 0.002 0.000 0.268 337 S C 0.460 175.123 174.600 0.105 0.000 1.146 337 S CA -0.904 57.398 58.200 0.170 0.000 0.818 337 S CB 2.079 65.370 63.200 0.151 0.000 1.111 337 S HN 0.066 nan 8.310 nan 0.000 0.465 338 E N 0.425 120.674 120.200 0.081 0.000 2.110 338 E HA -0.162 4.189 4.350 0.002 0.000 0.193 338 E C 1.610 178.206 176.600 -0.007 0.000 0.988 338 E CA 1.465 57.875 56.400 0.015 0.000 0.804 338 E CB -0.125 29.622 29.700 0.079 0.000 0.745 338 E HN 0.730 nan 8.360 nan 0.000 0.458 339 E N 1.323 121.546 120.200 0.037 0.000 2.077 339 E HA -0.253 4.098 4.350 0.002 0.000 0.193 339 E C 2.013 178.639 176.600 0.044 0.000 0.989 339 E CA 1.527 57.950 56.400 0.038 0.000 0.800 339 E CB -0.080 29.653 29.700 0.055 0.000 0.746 339 E HN 0.239 nan 8.360 nan 0.000 0.452 340 Q N 0.126 119.974 119.800 0.080 0.000 2.079 340 Q HA -0.220 4.121 4.340 0.002 0.000 0.200 340 Q C 2.381 178.404 176.000 0.038 0.000 0.974 340 Q CA 1.486 57.370 55.803 0.136 0.000 0.840 340 Q CB -0.167 28.722 28.738 0.251 0.000 0.898 340 Q HN 0.224 nan 8.270 nan 0.000 0.430 341 R N -0.002 120.348 120.500 -0.250 0.000 2.070 341 R HA -0.232 4.110 4.340 0.002 0.000 0.233 341 R C 2.407 178.518 176.300 -0.315 0.000 1.137 341 R CA 1.924 57.535 56.100 -0.816 0.000 0.945 341 R CB -0.201 29.516 30.300 -0.972 0.000 0.845 341 R HN 0.239 nan 8.270 nan 0.000 0.430 342 Q N 0.362 120.069 119.800 -0.154 0.000 2.077 342 Q HA -0.224 4.117 4.340 0.002 0.000 0.206 342 Q C 2.051 178.060 176.000 0.015 0.000 0.989 342 Q CA 2.023 57.797 55.803 -0.048 0.000 0.853 342 Q CB -0.123 28.602 28.738 -0.021 0.000 0.907 342 Q HN 0.354 nan 8.270 nan 0.000 0.418 343 Q N -0.925 118.901 119.800 0.043 0.000 2.170 343 Q HA -0.138 4.203 4.340 0.002 0.000 0.203 343 Q C 1.967 178.032 176.000 0.109 0.000 0.976 343 Q CA 1.339 57.187 55.803 0.074 0.000 0.858 343 Q CB -0.480 28.312 28.738 0.091 0.000 0.907 343 Q HN 0.525 nan 8.270 nan 0.000 0.433 344 F N 0.889 120.830 119.950 -0.015 0.000 2.102 344 F HA -0.172 4.356 4.527 0.002 0.000 0.298 344 F C 1.951 177.735 175.800 -0.026 0.000 1.105 344 F CA 1.044 59.058 58.000 0.024 0.000 1.239 344 F CB -0.094 38.989 39.000 0.138 0.000 0.991 344 F HN -0.028 nan 8.300 nan 0.000 0.474 345 L N 0.322 121.695 121.223 0.250 0.000 2.141 345 L HA -0.231 4.110 4.340 0.002 0.000 0.209 345 L C 1.985 178.856 176.870 0.002 0.000 1.094 345 L CA 1.607 56.513 54.840 0.111 0.000 0.763 345 L CB -0.892 41.205 42.059 0.063 0.000 0.908 345 L HN 0.266 nan 8.230 nan 0.000 0.437 346 N N -0.827 117.874 118.700 0.003 0.000 2.244 346 N HA -0.133 4.609 4.740 0.002 0.000 0.183 346 N C 1.613 177.094 175.510 -0.048 0.000 1.016 346 N CA 0.879 53.921 53.050 -0.013 0.000 0.866 346 N CB 0.225 38.715 38.487 0.006 0.000 0.980 346 N HN 0.121 nan 8.380 nan 0.000 0.430 347 V N 0.436 120.287 119.914 -0.104 0.000 3.212 347 V HA 0.083 4.205 4.120 0.002 0.000 0.244 347 V C 0.436 176.380 176.094 -0.250 0.000 1.151 347 V CA 0.398 62.618 62.300 -0.134 0.000 1.119 347 V CB 0.897 32.663 31.823 -0.095 0.000 0.838 347 V HN -0.063 nan 8.190 nan 0.000 0.470 348 V N 1.976 121.625 119.914 -0.442 0.000 2.407 348 V HA 0.264 4.385 4.120 0.002 0.000 0.278 348 V C 0.026 175.963 176.094 -0.262 0.000 1.037 348 V CA -0.836 61.106 62.300 -0.596 0.000 0.900 348 V CB 1.089 32.236 31.823 -1.126 0.000 0.983 348 V HN 0.394 nan 8.190 nan 0.000 0.459 349 K N 5.661 125.972 120.400 -0.148 0.000 2.349 349 K HA 0.434 4.756 4.320 0.002 0.000 0.288 349 K C -0.481 176.082 176.600 -0.062 0.000 1.058 349 K CA -0.010 56.237 56.287 -0.067 0.000 0.953 349 K CB 0.697 33.181 32.500 -0.027 0.000 0.997 349 K HN 0.540 nan 8.250 nan 0.000 0.477 350 I N 5.882 126.392 120.570 -0.099 0.000 2.379 350 I HA 0.088 4.259 4.170 0.002 0.000 0.290 350 I C -1.800 174.165 176.117 -0.253 0.000 1.063 350 I CA -2.180 58.968 61.300 -0.254 0.000 1.351 350 I CB 0.324 38.263 38.000 -0.102 0.000 1.410 350 I HN 0.331 nan 8.210 nan 0.000 0.505 351 P HA 0.013 nan 4.420 nan 0.000 0.266 351 P C -1.924 175.277 177.300 -0.165 0.000 1.193 351 P CA -0.882 62.082 63.100 -0.226 0.000 0.770 351 P CB -0.099 31.442 31.700 -0.264 0.000 0.836 352 P HA -0.095 nan 4.420 nan 0.000 0.230 352 P C 0.832 178.093 177.300 -0.066 0.000 1.158 352 P CA 1.226 64.288 63.100 -0.063 0.000 0.769 352 P CB -0.417 31.259 31.700 -0.040 0.000 0.807 353 T N -3.362 111.137 114.554 -0.091 0.000 3.194 353 T HA 0.221 4.572 4.350 0.002 0.000 0.251 353 T C 0.710 175.340 174.700 -0.116 0.000 1.132 353 T CA 0.108 62.152 62.100 -0.093 0.000 1.028 353 T CB -0.535 68.274 68.868 -0.099 0.000 0.976 353 T HN 0.022 nan 8.240 nan 0.000 0.535 354 I N 0.608 121.107 120.570 -0.117 0.000 2.619 354 I HA 0.513 4.685 4.170 0.002 0.000 0.292 354 I C -0.313 175.799 176.117 -0.010 0.000 1.100 354 I CA -1.172 60.067 61.300 -0.102 0.000 1.043 354 I CB 2.634 40.478 38.000 -0.260 0.000 1.239 354 I HN -0.084 nan 8.210 nan 0.000 0.420 355 R N 3.957 124.484 120.500 0.045 0.000 2.873 355 R HA 0.637 4.978 4.340 0.002 0.000 0.264 355 R C -1.002 175.381 176.300 0.137 0.000 1.026 355 R CA -0.820 55.321 56.100 0.068 0.000 1.002 355 R CB 1.726 32.016 30.300 -0.016 0.000 1.174 355 R HN 0.628 nan 8.270 nan 0.000 0.488 356 H N -0.629 118.413 119.070 -0.048 0.000 2.980 356 H HA 0.549 5.106 4.556 0.002 0.000 0.367 356 H C -1.397 173.818 175.328 -0.188 0.000 1.206 356 H CA -1.048 54.878 56.048 -0.204 0.000 1.126 356 H CB 1.897 31.451 29.762 -0.348 0.000 1.838 356 H HN 0.418 nan 8.280 nan 0.000 0.552 357 K N 2.030 122.270 120.400 -0.267 0.000 2.469 357 K HA 0.434 4.755 4.320 0.002 0.000 0.254 357 K C -0.518 175.996 176.600 -0.142 0.000 0.939 357 K CA -0.902 55.245 56.287 -0.234 0.000 0.812 357 K CB 2.985 35.392 32.500 -0.154 0.000 1.301 357 K HN 0.346 nan 8.250 nan 0.000 0.433 358 L N 1.601 122.759 121.223 -0.109 0.000 2.350 358 L HA 0.597 4.938 4.340 0.002 0.000 0.275 358 L C 0.636 177.444 176.870 -0.103 0.000 1.099 358 L CA -0.139 54.629 54.840 -0.120 0.000 0.808 358 L CB 1.093 43.084 42.059 -0.114 0.000 1.149 358 L HN 0.965 nan 8.230 nan 0.000 0.442 359 G N 1.625 110.324 108.800 -0.170 0.000 2.677 359 G HA2 0.638 4.599 3.960 0.002 0.000 0.283 359 G HA3 0.638 4.599 3.960 0.002 0.000 0.283 359 G C -1.860 172.847 174.900 -0.322 0.000 1.221 359 G CA -0.339 44.713 45.100 -0.080 0.000 0.851 359 G HN 0.318 nan 8.290 nan 0.000 0.504 360 F N 0.011 119.991 119.950 0.051 0.000 2.668 360 F HA 0.764 5.292 4.527 0.002 0.000 0.309 360 F C 0.179 176.014 175.800 0.059 0.000 1.117 360 F CA -0.793 57.239 58.000 0.053 0.000 0.951 360 F CB 2.567 41.593 39.000 0.044 0.000 1.323 360 F HN 0.702 nan 8.300 nan 0.000 0.451 361 M N -0.544 119.203 119.600 0.246 0.000 2.683 361 M HA 0.658 5.139 4.480 0.002 0.000 0.274 361 M C -1.335 175.053 176.300 0.146 0.000 1.272 361 M CA -0.860 54.537 55.300 0.162 0.000 0.833 361 M CB 2.083 34.744 32.600 0.103 0.000 1.708 361 M HN 0.346 nan 8.290 nan 0.000 0.463 362 S N 1.647 117.415 115.700 0.114 0.000 2.546 362 S HA 0.106 4.577 4.470 0.002 0.000 0.290 362 S C 0.871 175.533 174.600 0.103 0.000 1.290 362 S CA -0.351 57.916 58.200 0.112 0.000 1.069 362 S CB 0.709 63.985 63.200 0.127 0.000 0.846 362 S HN 0.805 nan 8.310 nan 0.000 0.495 363 M N 1.926 121.593 119.600 0.112 0.000 2.159 363 M HA -0.183 4.298 4.480 0.002 0.000 0.263 363 M C 2.084 178.440 176.300 0.094 0.000 1.063 363 M CA 1.663 57.021 55.300 0.097 0.000 1.110 363 M CB -0.386 32.275 32.600 0.102 0.000 1.374 363 M HN 0.983 nan 8.290 nan 0.000 0.411 364 H N 0.452 119.537 119.070 0.026 0.000 2.431 364 H HA -0.147 4.410 4.556 0.002 0.000 0.297 364 H C 1.352 176.684 175.328 0.007 0.000 1.115 364 H CA 1.764 57.822 56.048 0.016 0.000 1.277 364 H CB -0.302 29.469 29.762 0.014 0.000 1.372 364 H HN 0.410 nan 8.280 nan 0.000 0.516 365 L N -0.046 121.107 121.223 -0.118 0.000 2.627 365 L HA 0.095 4.437 4.340 0.002 0.000 0.233 365 L C -0.097 176.695 176.870 -0.129 0.000 1.144 365 L CA -0.354 54.385 54.840 -0.168 0.000 0.892 365 L CB 0.008 42.030 42.059 -0.061 0.000 1.039 365 L HN 0.120 nan 8.230 nan 0.000 0.442 366 L N 0.000 121.166 121.223 -0.094 0.000 2.949 366 L HA 0.000 4.341 4.340 0.002 0.000 0.249 366 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 366 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502