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 1l6o_1_B DATA FIRST_RESID 252 DATA SEQUENCE IITVTLNXEK YNFLGISIVG QSNERGDGGI YIGSIXKGGA VAADGRIEPG DATA SEQUENCE DXLLQVNDIN FENXSNDDAV RVLRDIVHKP GPIVLTVAKL EH 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 I HA 0.000 nan 4.170 nan 0.000 0.288 252 I C 0.000 176.118 176.117 0.001 0.000 1.063 252 I CA 0.000 61.302 61.300 0.003 0.000 1.566 252 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 253 I N -0.085 120.483 120.570 -0.005 0.000 2.739 253 I HA 0.436 4.606 4.170 0.000 0.000 0.295 253 I C -1.393 174.716 176.117 -0.013 0.000 1.677 253 I CA 0.188 61.484 61.300 -0.006 0.000 0.976 253 I CB 2.300 40.302 38.000 0.003 0.000 1.430 253 I HN 0.704 nan 8.210 nan 0.000 0.525 254 T N 4.511 119.055 114.554 -0.016 0.000 2.888 254 T HA 0.775 5.125 4.350 0.000 0.000 0.288 254 T C -1.409 173.279 174.700 -0.021 0.000 1.063 254 T CA -0.521 61.565 62.100 -0.023 0.000 1.010 254 T CB 2.247 71.100 68.868 -0.026 0.000 1.214 254 T HN 0.636 nan 8.240 nan 0.000 0.533 255 V N 1.265 121.163 119.914 -0.026 0.000 2.882 255 V HA 0.719 4.839 4.120 0.000 0.000 0.295 255 V C -0.836 175.244 176.094 -0.023 0.000 1.273 255 V CA -0.436 61.851 62.300 -0.022 0.000 0.949 255 V CB 1.814 33.625 31.823 -0.020 0.000 1.071 255 V HN 1.095 nan 8.190 nan 0.000 0.432 256 T N 5.655 120.198 114.554 -0.018 0.000 2.795 256 T HA 0.736 5.086 4.350 0.000 0.000 0.282 256 T C -0.510 174.180 174.700 -0.016 0.000 0.980 256 T CA -0.567 61.523 62.100 -0.016 0.000 1.012 256 T CB 1.049 69.912 68.868 -0.009 0.000 0.936 256 T HN 0.866 nan 8.240 nan 0.000 0.457 257 L N 4.784 125.996 121.223 -0.020 0.000 2.356 257 L HA 0.423 4.763 4.340 0.000 0.000 0.264 257 L C 0.914 177.788 176.870 0.007 0.000 1.029 257 L CA -1.102 53.719 54.840 -0.031 0.000 0.897 257 L CB 0.593 42.605 42.059 -0.078 0.000 1.256 257 L HN 0.734 nan 8.230 nan 0.000 0.444 261 K N 0.091 120.489 120.400 -0.003 0.000 2.358 261 K HA 0.226 4.546 4.320 0.000 0.000 0.197 261 K C -0.415 175.873 176.600 -0.520 0.000 1.025 261 K CA 0.268 56.382 56.287 -0.287 0.000 1.104 261 K CB 0.718 32.984 32.500 -0.390 0.000 0.855 261 K HN -0.062 nan 8.250 nan 0.000 0.531 262 Y N -1.308 118.905 120.300 -0.145 0.000 2.638 262 Y HA 0.268 4.818 4.550 0.000 0.000 0.339 262 Y C 0.643 176.314 175.900 -0.381 0.000 1.084 262 Y CA -1.196 56.740 58.100 -0.272 0.000 1.068 262 Y CB 1.019 39.346 38.460 -0.220 0.000 1.294 262 Y HN -0.174 nan 8.280 nan 0.000 0.480 263 N N 0.763 119.097 118.700 -0.612 0.000 2.184 263 N HA 0.177 4.917 4.740 0.000 0.000 0.206 263 N C -1.224 174.012 175.510 -0.457 0.000 1.151 263 N CA 0.473 53.163 53.050 -0.600 0.000 0.878 263 N CB 1.202 39.273 38.487 -0.694 0.000 1.014 263 N HN 0.492 nan 8.380 nan 0.000 0.512 264 F N -3.024 116.997 119.950 0.118 0.000 2.829 264 F HA 0.303 4.830 4.527 -0.000 0.000 0.319 264 F C 0.293 176.100 175.800 0.010 0.000 1.153 264 F CA -1.178 56.863 58.000 0.069 0.000 0.912 264 F CB 0.219 39.262 39.000 0.071 0.000 1.292 264 F HN -0.339 nan 8.300 nan 0.000 0.447 265 L N 1.378 122.796 121.223 0.325 0.000 2.109 265 L HA 0.293 4.633 4.340 0.000 0.000 0.207 265 L C 1.516 178.469 176.870 0.138 0.000 1.086 265 L CA 1.437 56.362 54.840 0.141 0.000 0.760 265 L CB -0.627 41.474 42.059 0.071 0.000 0.910 265 L HN 1.357 nan 8.230 nan 0.000 0.437 266 G N 1.213 110.098 108.800 0.142 0.000 2.270 266 G HA2 -0.195 3.765 3.960 0.000 0.000 0.224 266 G HA3 -0.195 3.765 3.960 0.000 0.000 0.224 266 G C -0.149 174.748 174.900 -0.005 0.000 1.079 266 G CA 0.175 45.300 45.100 0.042 0.000 0.807 266 G HN 0.411 nan 8.290 nan 0.000 0.492 267 I N -2.491 118.070 120.570 -0.014 0.000 2.802 267 I HA 0.897 5.067 4.170 0.000 0.000 0.298 267 I C -0.097 176.010 176.117 -0.016 0.000 1.176 267 I CA -0.728 60.567 61.300 -0.009 0.000 1.025 267 I CB 2.277 40.283 38.000 0.010 0.000 1.243 267 I HN 0.429 nan 8.210 nan 0.000 0.424 268 S N 5.384 121.077 115.700 -0.011 0.000 2.664 268 S HA 0.789 5.259 4.470 0.000 0.000 0.304 268 S C -0.667 173.938 174.600 0.009 0.000 1.099 268 S CA -0.773 57.421 58.200 -0.010 0.000 1.003 268 S CB 2.100 65.290 63.200 -0.017 0.000 1.092 268 S HN 0.572 nan 8.310 nan 0.000 0.525 269 I N 1.517 122.092 120.570 0.009 0.000 2.569 269 I HA 0.576 4.746 4.170 0.000 0.000 0.296 269 I C -0.835 175.301 176.117 0.031 0.000 1.028 269 I CA -0.867 60.448 61.300 0.026 0.000 1.082 269 I CB 1.741 39.745 38.000 0.007 0.000 1.264 269 I HN 0.531 nan 8.210 nan 0.000 0.429 270 V N 3.640 123.594 119.914 0.067 0.000 2.709 270 V HA 0.821 4.941 4.120 0.000 0.000 0.308 270 V C 0.160 176.341 176.094 0.145 0.000 1.062 270 V CA -0.434 61.911 62.300 0.075 0.000 0.901 270 V CB 2.313 34.170 31.823 0.056 0.000 1.003 270 V HN 0.950 nan 8.190 nan 0.000 0.425 271 G N 2.662 111.520 108.800 0.097 0.000 2.482 271 G HA2 0.663 4.623 3.960 0.000 0.000 0.317 271 G HA3 0.663 4.623 3.960 0.000 0.000 0.317 271 G C -1.368 173.596 174.900 0.107 0.000 1.241 271 G CA -0.465 44.703 45.100 0.113 0.000 0.967 271 G HN 0.620 nan 8.290 nan 0.000 0.482 272 Q N 0.375 120.263 119.800 0.148 0.000 2.337 272 Q HA 0.524 4.865 4.340 0.000 0.000 0.266 272 Q C -0.024 176.019 176.000 0.071 0.000 1.023 272 Q CA -0.673 55.194 55.803 0.106 0.000 0.829 272 Q CB 1.452 30.295 28.738 0.174 0.000 1.306 272 Q HN 0.607 nan 8.270 nan 0.000 0.449 273 S N 3.105 118.828 115.700 0.038 0.000 2.533 273 S HA 0.167 4.637 4.470 0.000 0.000 0.282 273 S C -0.182 174.435 174.600 0.028 0.000 1.304 273 S CA -0.614 57.599 58.200 0.023 0.000 1.063 273 S CB 0.119 63.326 63.200 0.012 0.000 0.881 273 S HN 0.733 nan 8.310 nan 0.000 0.493 274 N N 1.141 119.852 118.700 0.018 0.000 2.757 274 N HA 0.111 4.852 4.740 0.000 0.000 0.296 274 N C 0.230 175.744 175.510 0.006 0.000 1.874 274 N CA -0.615 52.445 53.050 0.017 0.000 0.885 274 N CB 0.519 39.014 38.487 0.013 0.000 1.242 274 N HN 0.843 nan 8.380 nan 0.000 0.488 275 E N 1.581 121.785 120.200 0.006 0.000 2.002 275 E HA -0.097 4.253 4.350 0.000 0.000 0.205 275 E C 0.191 176.792 176.600 0.003 0.000 1.020 275 E CA 1.219 57.620 56.400 0.002 0.000 0.856 275 E CB 0.256 29.957 29.700 0.002 0.000 0.788 275 E HN 0.108 nan 8.360 nan 0.000 0.477 276 R N -0.739 119.764 120.500 0.005 0.000 2.727 276 R HA 0.242 4.582 4.340 0.000 0.000 0.410 276 R C 0.034 176.340 176.300 0.009 0.000 1.101 276 R CA 0.501 56.605 56.100 0.006 0.000 1.045 276 R CB 1.319 31.622 30.300 0.004 0.000 1.380 276 R HN 0.303 nan 8.270 nan 0.000 0.587 277 G N -0.115 108.692 108.800 0.012 0.000 3.839 277 G HA2 -0.015 3.945 3.960 0.000 0.000 0.286 277 G HA3 -0.015 3.945 3.960 0.000 0.000 0.286 277 G C -0.020 174.896 174.900 0.025 0.000 1.005 277 G CA -0.250 44.861 45.100 0.018 0.000 0.824 277 G HN 0.124 nan 8.290 nan 0.000 0.489 278 D N 1.074 121.486 120.400 0.019 0.000 3.350 278 D HA -0.138 4.502 4.640 0.000 0.000 0.192 278 D C 1.293 177.614 176.300 0.034 0.000 1.258 278 D CA 1.161 55.172 54.000 0.018 0.000 0.762 278 D CB -0.353 40.456 40.800 0.016 0.000 0.888 278 D HN 0.400 nan 8.370 nan 0.000 0.415 279 G N 0.721 109.545 108.800 0.040 0.000 2.593 279 G HA2 0.610 4.570 3.960 0.000 0.000 0.212 279 G HA3 0.610 4.570 3.960 0.000 0.000 0.212 279 G C 0.683 175.590 174.900 0.012 0.000 1.934 279 G CA 1.019 46.170 45.100 0.086 0.000 0.861 279 G HN 0.908 nan 8.290 nan 0.000 0.629 280 G N -0.856 107.934 108.800 -0.016 0.000 2.318 280 G HA2 0.351 4.311 3.960 0.000 0.000 0.367 280 G HA3 0.351 4.311 3.960 0.000 0.000 0.367 280 G C -0.933 173.861 174.900 -0.176 0.000 1.260 280 G CA -0.241 44.773 45.100 -0.144 0.000 1.055 280 G HN 1.477 nan 8.290 nan 0.000 0.484 281 I N -2.846 117.517 120.570 -0.344 0.000 2.686 281 I HA 0.848 5.018 4.170 0.000 0.000 0.295 281 I C -1.162 174.760 176.117 -0.326 0.000 1.114 281 I CA -1.339 59.868 61.300 -0.156 0.000 1.038 281 I CB 2.116 40.043 38.000 -0.122 0.000 1.238 281 I HN 0.578 nan 8.210 nan 0.000 0.420 282 Y N 4.451 124.753 120.300 0.003 0.000 2.598 282 Y HA 0.574 5.124 4.550 0.000 0.000 0.340 282 Y C 0.124 176.028 175.900 0.006 0.000 1.038 282 Y CA -1.246 56.859 58.100 0.009 0.000 1.100 282 Y CB 1.441 39.901 38.460 0.001 0.000 1.281 282 Y HN 0.353 nan 8.280 nan 0.000 0.488 283 I N 1.930 122.614 120.570 0.188 0.000 2.471 283 I HA 0.076 4.246 4.170 0.000 0.000 0.286 283 I C 0.998 177.161 176.117 0.076 0.000 1.079 283 I CA 0.536 61.896 61.300 0.099 0.000 1.398 283 I CB 0.498 38.543 38.000 0.075 0.000 1.403 283 I HN 0.971 nan 8.210 nan 0.000 0.530 284 G N 5.714 114.541 108.800 0.045 0.000 2.695 284 G HA2 0.135 4.095 3.960 0.000 0.000 0.219 284 G HA3 0.135 4.095 3.960 0.000 0.000 0.219 284 G C 0.323 175.228 174.900 0.007 0.000 1.295 284 G CA 0.430 45.541 45.100 0.018 0.000 0.882 284 G HN 0.622 nan 8.290 nan 0.000 0.570 285 S N -1.175 114.526 115.700 0.001 0.000 2.745 285 S HA 0.791 5.261 4.470 0.000 0.000 0.306 285 S C -0.697 173.902 174.600 -0.001 0.000 1.137 285 S CA -0.809 57.390 58.200 -0.002 0.000 0.900 285 S CB 1.906 65.100 63.200 -0.009 0.000 1.176 285 S HN 0.214 nan 8.310 nan 0.000 0.520 289 G N 0.158 109.048 108.800 0.151 0.000 2.283 289 G HA2 -0.129 3.831 3.960 0.000 0.000 0.280 289 G HA3 -0.129 3.831 3.960 0.000 0.000 0.280 289 G C 0.283 175.402 174.900 0.364 0.000 1.029 289 G CA 0.515 45.756 45.100 0.235 0.000 0.840 289 G HN 1.035 nan 8.290 nan 0.000 0.505 290 G N -2.451 106.518 108.800 0.281 0.000 2.932 290 G HA2 0.816 4.776 3.960 0.000 0.000 0.283 290 G HA3 0.816 4.776 3.960 0.000 0.000 0.283 290 G C 1.012 175.860 174.900 -0.086 0.000 1.336 290 G CA 0.524 45.823 45.100 0.331 0.000 1.056 290 G HN 1.141 nan 8.290 nan 0.000 0.522 291 A N -1.130 121.492 122.820 -0.330 0.000 1.930 291 A HA 0.103 4.423 4.320 0.000 0.000 0.217 291 A C 2.248 179.640 177.584 -0.319 0.000 1.175 291 A CA 1.862 53.472 52.037 -0.713 0.000 0.627 291 A CB -0.501 18.190 19.000 -0.514 0.000 0.815 291 A HN 0.603 nan 8.150 nan 0.000 0.443 292 V N -0.437 119.395 119.914 -0.136 0.000 3.041 292 V HA -0.055 4.065 4.120 0.000 0.000 0.260 292 V C 2.693 178.761 176.094 -0.043 0.000 1.105 292 V CA 1.301 63.556 62.300 -0.075 0.000 1.125 292 V CB -0.833 30.971 31.823 -0.031 0.000 0.730 292 V HN 0.592 nan 8.190 nan 0.000 0.479 293 A N 0.626 123.429 122.820 -0.029 0.000 1.861 293 A HA 0.102 4.423 4.320 0.000 0.000 0.212 293 A C 2.453 180.046 177.584 0.016 0.000 1.199 293 A CA 1.356 53.399 52.037 0.011 0.000 0.613 293 A CB -0.887 18.137 19.000 0.040 0.000 0.846 293 A HN 0.517 nan 8.150 nan 0.000 0.446 294 A N -0.137 122.698 122.820 0.025 0.000 2.054 294 A HA -0.302 4.018 4.320 0.000 0.000 0.223 294 A C 1.713 179.310 177.584 0.023 0.000 1.169 294 A CA 2.542 54.616 52.037 0.062 0.000 0.655 294 A CB -0.716 18.378 19.000 0.156 0.000 0.812 294 A HN 0.644 nan 8.150 nan 0.000 0.462 295 D N -2.727 117.661 120.400 -0.019 0.000 2.277 295 D HA 0.234 4.874 4.640 0.000 0.000 0.209 295 D C 1.465 177.767 176.300 0.004 0.000 0.970 295 D CA 1.386 55.380 54.000 -0.009 0.000 0.874 295 D CB -0.157 40.625 40.800 -0.030 0.000 0.982 295 D HN 0.540 nan 8.370 nan 0.000 0.504 296 G N 0.908 109.711 108.800 0.004 0.000 2.200 296 G HA2 -0.441 3.519 3.960 0.000 0.000 0.268 296 G HA3 -0.441 3.519 3.960 0.000 0.000 0.268 296 G C 1.294 176.201 174.900 0.012 0.000 0.986 296 G CA 0.813 45.920 45.100 0.012 0.000 0.677 296 G HN 0.409 nan 8.290 nan 0.000 0.532 297 R N -0.859 119.645 120.500 0.007 0.000 2.200 297 R HA 0.366 4.706 4.340 0.000 0.000 0.208 297 R C 1.193 177.502 176.300 0.014 0.000 1.033 297 R CA 0.177 56.283 56.100 0.010 0.000 1.000 297 R CB 0.033 30.336 30.300 0.006 0.000 0.906 297 R HN 0.505 nan 8.270 nan 0.000 0.462 298 I N 0.764 121.341 120.570 0.011 0.000 2.499 298 I HA 0.161 4.331 4.170 0.000 0.000 0.296 298 I C -0.425 175.705 176.117 0.022 0.000 0.992 298 I CA -0.063 61.248 61.300 0.017 0.000 1.297 298 I CB 1.690 39.697 38.000 0.012 0.000 1.410 298 I HN 0.059 nan 8.210 nan 0.000 0.507 299 E N 5.008 125.225 120.200 0.030 0.000 2.445 299 E HA 0.404 4.754 4.350 0.000 0.000 0.279 299 E C -2.608 174.010 176.600 0.030 0.000 1.018 299 E CA -1.728 54.688 56.400 0.027 0.000 0.816 299 E CB 1.537 31.254 29.700 0.028 0.000 1.356 299 E HN 0.231 nan 8.360 nan 0.000 0.462 300 P HA 0.015 nan 4.420 nan 0.000 0.268 300 P C 0.560 177.868 177.300 0.013 0.000 1.208 300 P CA 0.863 63.972 63.100 0.015 0.000 0.777 300 P CB 0.356 32.056 31.700 -0.002 0.000 0.875 301 G N 1.336 110.148 108.800 0.019 0.000 2.327 301 G HA2 -0.302 3.658 3.960 0.000 0.000 0.297 301 G HA3 -0.302 3.658 3.960 0.000 0.000 0.297 301 G C 0.262 175.253 174.900 0.152 0.000 0.994 301 G CA 0.431 45.559 45.100 0.048 0.000 0.735 301 G HN 0.498 nan 8.290 nan 0.000 0.518 305 L N 1.355 122.569 121.223 -0.016 0.000 2.425 305 L HA 0.290 4.630 4.340 0.000 0.000 0.215 305 L C 0.637 177.341 176.870 -0.277 0.000 1.065 305 L CA 0.381 55.188 54.840 -0.055 0.000 0.842 305 L CB 0.321 42.346 42.059 -0.055 0.000 1.033 305 L HN 0.667 nan 8.230 nan 0.000 0.474 306 Q N -0.116 119.433 119.800 -0.420 0.000 2.522 306 Q HA 0.537 4.877 4.340 0.000 0.000 0.285 306 Q C -2.081 173.578 176.000 -0.568 0.000 0.982 306 Q CA -0.597 54.803 55.803 -0.673 0.000 0.805 306 Q CB 2.968 31.506 28.738 -0.333 0.000 1.457 306 Q HN -0.145 nan 8.270 nan 0.000 0.394 307 V N 2.810 122.365 119.914 -0.598 0.000 2.638 307 V HA 0.382 4.502 4.120 0.000 0.000 0.306 307 V C -0.107 175.883 176.094 -0.173 0.000 1.052 307 V CA -0.513 61.619 62.300 -0.279 0.000 0.885 307 V CB 1.513 33.230 31.823 -0.175 0.000 0.999 307 V HN 1.063 nan 8.190 nan 0.000 0.424 308 N N 4.191 122.827 118.700 -0.108 0.000 2.707 308 N HA -0.232 4.508 4.740 0.000 0.000 0.253 308 N C 0.024 175.491 175.510 -0.072 0.000 0.998 308 N CA 0.737 53.746 53.050 -0.069 0.000 0.751 308 N CB -0.426 38.036 38.487 -0.042 0.000 0.920 308 N HN 0.957 nan 8.380 nan 0.000 0.539 309 D N -2.663 117.682 120.400 -0.091 0.000 2.505 309 D HA -0.150 4.490 4.640 0.000 0.000 0.175 309 D C -0.091 176.163 176.300 -0.078 0.000 0.932 309 D CA 1.120 55.078 54.000 -0.070 0.000 1.006 309 D CB -0.600 40.175 40.800 -0.041 0.000 1.060 309 D HN 0.337 nan 8.370 nan 0.000 0.471 310 I N 0.914 121.420 120.570 -0.108 0.000 2.562 310 I HA 0.412 4.582 4.170 0.000 0.000 0.301 310 I C 0.266 176.242 176.117 -0.234 0.000 1.003 310 I CA -0.505 60.737 61.300 -0.096 0.000 1.127 310 I CB 1.636 39.618 38.000 -0.029 0.000 1.304 310 I HN -0.135 nan 8.210 nan 0.000 0.446 311 N N 3.191 121.817 118.700 -0.123 0.000 2.399 311 N HA 0.399 5.139 4.740 0.000 0.000 0.284 311 N C -0.110 175.447 175.510 0.078 0.000 1.025 311 N CA -0.411 52.562 53.050 -0.129 0.000 0.885 311 N CB 1.320 39.772 38.487 -0.060 0.000 1.339 311 N HN 0.462 nan 8.380 nan 0.000 0.487 312 F N 1.007 120.934 119.950 -0.037 0.000 2.797 312 F HA 0.082 4.609 4.527 -0.000 0.000 0.302 312 F C 1.351 177.124 175.800 -0.044 0.000 1.130 312 F CA 0.086 58.060 58.000 -0.043 0.000 1.387 312 F CB 0.507 39.471 39.000 -0.059 0.000 1.107 312 F HN 0.595 nan 8.300 nan 0.000 0.577 313 E N 0.102 120.386 120.200 0.139 0.000 2.268 313 E HA -0.095 4.255 4.350 0.000 0.000 0.195 313 E C 0.502 177.131 176.600 0.048 0.000 0.995 313 E CA 0.480 56.923 56.400 0.071 0.000 0.836 313 E CB 0.029 29.747 29.700 0.031 0.000 0.763 313 E HN 0.347 nan 8.360 nan 0.000 0.491 317 N N 1.385 120.029 118.700 -0.093 0.000 2.104 317 N HA -0.110 4.630 4.740 0.000 0.000 0.190 317 N C 0.893 176.319 175.510 -0.139 0.000 1.024 317 N CA 2.182 55.157 53.050 -0.125 0.000 0.853 317 N CB -0.848 37.595 38.487 -0.074 0.000 1.008 317 N HN 0.746 nan 8.380 nan 0.000 0.424 318 D N 0.645 120.988 120.400 -0.095 0.000 2.149 318 D HA -0.117 4.523 4.640 0.000 0.000 0.198 318 D C 1.256 177.494 176.300 -0.103 0.000 0.990 318 D CA 1.049 54.997 54.000 -0.086 0.000 0.839 318 D CB -0.093 40.673 40.800 -0.058 0.000 0.948 318 D HN 0.235 nan 8.370 nan 0.000 0.460 319 D N -0.274 120.060 120.400 -0.110 0.000 2.123 319 D HA -0.003 4.637 4.640 0.000 0.000 0.200 319 D C 2.085 178.286 176.300 -0.165 0.000 0.976 319 D CA 0.995 54.936 54.000 -0.099 0.000 0.831 319 D CB -0.390 40.367 40.800 -0.071 0.000 0.974 319 D HN 0.144 nan 8.370 nan 0.000 0.469 320 A N 0.695 123.327 122.820 -0.313 0.000 1.917 320 A HA -0.181 4.139 4.320 0.000 0.000 0.219 320 A C 2.512 179.807 177.584 -0.481 0.000 1.182 320 A CA 1.442 53.075 52.037 -0.673 0.000 0.633 320 A CB -0.846 17.474 19.000 -1.134 0.000 0.819 320 A HN 0.152 nan 8.150 nan 0.000 0.448 321 V N -0.209 119.530 119.914 -0.291 0.000 2.295 321 V HA -0.271 3.849 4.120 0.000 0.000 0.246 321 V C 2.603 178.636 176.094 -0.101 0.000 1.049 321 V CA 2.267 64.467 62.300 -0.167 0.000 1.024 321 V CB -0.798 30.956 31.823 -0.114 0.000 0.648 321 V HN 0.655 nan 8.190 nan 0.000 0.447 322 R N -0.212 120.237 120.500 -0.085 0.000 2.140 322 R HA -0.211 4.129 4.340 0.000 0.000 0.250 322 R C 2.173 178.455 176.300 -0.030 0.000 1.150 322 R CA 2.166 58.238 56.100 -0.048 0.000 0.966 322 R CB -0.444 29.835 30.300 -0.036 0.000 0.869 322 R HN 0.425 nan 8.270 nan 0.000 0.445 323 V N 1.026 120.929 119.914 -0.018 0.000 2.407 323 V HA -0.242 3.878 4.120 0.000 0.000 0.248 323 V C 2.197 178.324 176.094 0.054 0.000 1.055 323 V CA 1.611 63.941 62.300 0.051 0.000 1.049 323 V CB -0.479 31.438 31.823 0.157 0.000 0.662 323 V HN 0.366 nan 8.190 nan 0.000 0.455 324 L N 0.186 121.438 121.223 0.049 0.000 2.141 324 L HA -0.081 4.259 4.340 0.000 0.000 0.209 324 L C 2.540 179.380 176.870 -0.051 0.000 1.094 324 L CA 1.763 56.637 54.840 0.056 0.000 0.763 324 L CB -0.594 41.512 42.059 0.078 0.000 0.908 324 L HN 0.197 nan 8.230 nan 0.000 0.437 325 R N -0.581 119.851 120.500 -0.112 0.000 2.073 325 R HA -0.082 4.258 4.340 0.000 0.000 0.229 325 R C 1.842 177.893 176.300 -0.414 0.000 1.120 325 R CA 1.342 57.263 56.100 -0.298 0.000 0.967 325 R CB -0.617 29.530 30.300 -0.254 0.000 0.862 325 R HN 0.350 nan 8.270 nan 0.000 0.436 326 D N 1.193 121.488 120.400 -0.175 0.000 2.092 326 D HA -0.143 4.497 4.640 0.000 0.000 0.193 326 D C 1.877 178.150 176.300 -0.045 0.000 0.994 326 D CA 1.153 55.113 54.000 -0.066 0.000 0.828 326 D CB -0.201 40.602 40.800 0.005 0.000 0.963 326 D HN 0.149 nan 8.370 nan 0.000 0.450 327 I N 0.246 120.796 120.570 -0.034 0.000 2.454 327 I HA -0.187 3.983 4.170 0.000 0.000 0.254 327 I C 2.024 178.132 176.117 -0.015 0.000 1.156 327 I CA 0.532 61.828 61.300 -0.006 0.000 1.433 327 I CB -0.054 37.950 38.000 0.007 0.000 1.082 327 I HN -0.045 nan 8.210 nan 0.000 0.432 328 V N 0.232 120.098 119.914 -0.080 0.000 2.407 328 V HA -0.235 3.885 4.120 0.000 0.000 0.245 328 V C 2.171 178.287 176.094 0.038 0.000 1.041 328 V CA 1.625 63.900 62.300 -0.042 0.000 1.040 328 V CB -0.908 30.880 31.823 -0.057 0.000 0.671 328 V HN 0.442 nan 8.190 nan 0.000 0.455 329 H N -0.569 118.532 119.070 0.051 0.000 2.457 329 H HA -0.060 4.496 4.556 0.000 0.000 0.297 329 H C 0.845 176.193 175.328 0.034 0.000 1.092 329 H CA 0.421 56.496 56.048 0.046 0.000 1.309 329 H CB 0.098 29.884 29.762 0.041 0.000 1.382 329 H HN 0.205 nan 8.280 nan 0.000 0.535 330 K N 1.968 122.451 120.400 0.137 0.000 2.270 330 K HA 0.128 4.448 4.320 0.000 0.000 0.276 330 K C -2.110 174.527 176.600 0.062 0.000 1.023 330 K CA -2.086 54.251 56.287 0.083 0.000 0.955 330 K CB 0.273 32.808 32.500 0.059 0.000 0.975 330 K HN 0.015 nan 8.250 nan 0.000 0.471 331 P HA 0.248 nan 4.420 nan 0.000 0.271 331 P C -0.296 177.021 177.300 0.029 0.000 1.238 331 P CA -0.176 62.945 63.100 0.034 0.000 0.794 331 P CB 0.429 32.144 31.700 0.025 0.000 0.959 332 G N -0.415 108.399 108.800 0.024 0.000 2.465 332 G HA2 0.132 4.092 3.960 0.000 0.000 0.681 332 G HA3 0.132 4.092 3.960 0.000 0.000 0.681 332 G C -3.206 171.703 174.900 0.016 0.000 1.340 332 G CA -0.991 44.119 45.100 0.017 0.000 0.884 332 G HN 0.407 nan 8.290 nan 0.000 0.650 333 P HA 0.697 nan 4.420 nan 0.000 0.280 333 P C 0.213 177.514 177.300 0.001 0.000 1.278 333 P CA -0.315 62.789 63.100 0.007 0.000 0.787 333 P CB 0.427 32.129 31.700 0.003 0.000 1.163 334 I N -1.785 118.780 120.570 -0.007 0.000 2.728 334 I HA 0.136 4.306 4.170 0.000 0.000 0.286 334 I C -1.607 174.497 176.117 -0.021 0.000 1.623 334 I CA -0.551 60.742 61.300 -0.012 0.000 1.048 334 I CB 1.910 39.905 38.000 -0.009 0.000 1.474 334 I HN -0.074 nan 8.210 nan 0.000 0.439 335 V N 6.914 126.808 119.914 -0.032 0.000 2.655 335 V HA 0.529 4.649 4.120 0.000 0.000 0.301 335 V C -0.654 175.406 176.094 -0.057 0.000 1.082 335 V CA -0.307 61.970 62.300 -0.038 0.000 0.899 335 V CB 2.369 34.169 31.823 -0.039 0.000 1.014 335 V HN 0.440 nan 8.190 nan 0.000 0.429 336 L N 3.435 124.627 121.223 -0.051 0.000 2.341 336 L HA 0.886 5.226 4.340 0.000 0.000 0.267 336 L C -0.111 176.722 176.870 -0.062 0.000 1.009 336 L CA -0.429 54.373 54.840 -0.063 0.000 0.819 336 L CB 2.582 44.619 42.059 -0.036 0.000 1.323 336 L HN 0.710 nan 8.230 nan 0.000 0.425 337 T N 1.167 115.672 114.554 -0.081 0.000 2.928 337 T HA 0.693 5.043 4.350 0.000 0.000 0.296 337 T C -1.660 173.006 174.700 -0.058 0.000 1.000 337 T CA -0.560 61.500 62.100 -0.068 0.000 0.989 337 T CB 1.575 70.397 68.868 -0.077 0.000 1.005 337 T HN 0.388 nan 8.240 nan 0.000 0.442 338 V N 3.754 123.650 119.914 -0.029 0.000 2.851 338 V HA 0.837 4.957 4.120 0.000 0.000 0.307 338 V C -0.373 175.722 176.094 0.001 0.000 1.129 338 V CA -0.427 61.866 62.300 -0.012 0.000 0.932 338 V CB 1.852 33.678 31.823 0.006 0.000 1.024 338 V HN 1.374 nan 8.190 nan 0.000 0.426 339 A N 6.222 129.045 122.820 0.006 0.000 2.331 339 A HA 0.686 5.006 4.320 0.000 0.000 0.283 339 A C -0.076 177.539 177.584 0.051 0.000 1.142 339 A CA -0.460 51.590 52.037 0.022 0.000 0.812 339 A CB 0.512 19.523 19.000 0.018 0.000 1.074 339 A HN 0.688 nan 8.150 nan 0.000 0.497 340 K N 1.786 122.220 120.400 0.055 0.000 2.276 340 K HA 0.181 4.501 4.320 0.000 0.000 0.283 340 K C -0.299 176.354 176.600 0.089 0.000 1.044 340 K CA -0.584 55.746 56.287 0.072 0.000 0.944 340 K CB 1.128 33.671 32.500 0.071 0.000 1.012 340 K HN 0.629 nan 8.250 nan 0.000 0.472 341 L N 3.943 125.218 121.223 0.087 0.000 2.578 341 L HA -0.083 4.257 4.340 0.000 0.000 0.279 341 L C 0.276 177.195 176.870 0.083 0.000 1.227 341 L CA 1.005 55.887 54.840 0.071 0.000 0.900 341 L CB 0.176 42.245 42.059 0.016 0.000 1.144 341 L HN 0.448 nan 8.230 nan 0.000 0.496 342 E N 3.793 124.038 120.200 0.075 0.000 2.313 342 E HA 0.239 4.589 4.350 0.000 0.000 0.272 342 E C -0.556 176.098 176.600 0.089 0.000 1.038 342 E CA -0.472 56.000 56.400 0.120 0.000 0.863 342 E CB 0.851 30.606 29.700 0.091 0.000 1.060 342 E HN 0.615 nan 8.360 nan 0.000 0.402 343 H N 0.000 119.076 119.070 0.010 0.000 2.539 343 H HA 0.000 4.556 4.556 0.000 0.000 0.296 343 H CA 0.000 56.051 56.048 0.006 0.000 1.023 343 H CB 0.000 29.765 29.762 0.005 0.000 1.292 343 H HN 0.000 nan 8.280 nan 0.000 0.496