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 1rhu_1_B DATA FIRST_RESID 320 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAE FHAKKQIPCI VXSMLTKELY FY 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 320 K HA 0.000 nan 4.320 nan 0.000 0.191 320 K C 0.000 176.606 176.600 0.010 0.000 0.988 320 K CA 0.000 56.292 56.287 0.008 0.000 0.838 320 K CB 0.000 32.505 32.500 0.009 0.000 1.064 321 I N -0.342 120.236 120.570 0.013 0.000 3.002 321 I HA 0.699 4.869 4.170 -0.000 0.000 0.310 321 I C -2.418 173.717 176.117 0.029 0.000 1.087 321 I CA -2.564 58.748 61.300 0.019 0.000 1.017 321 I CB 1.612 39.621 38.000 0.015 0.000 1.226 321 I HN 0.351 nan 8.210 nan 0.000 0.443 322 P HA 0.108 nan 4.420 nan 0.000 0.268 322 P C 0.870 178.214 177.300 0.073 0.000 1.204 322 P CA -0.531 62.600 63.100 0.051 0.000 0.768 322 P CB 1.034 32.767 31.700 0.055 0.000 0.842 323 V N -0.202 119.758 119.914 0.077 0.000 3.305 323 V HA -0.053 4.067 4.120 -0.000 0.000 0.269 323 V C 0.986 177.192 176.094 0.187 0.000 1.157 323 V CA 1.327 63.692 62.300 0.107 0.000 1.157 323 V CB -0.769 31.105 31.823 0.084 0.000 0.772 323 V HN 0.407 nan 8.190 nan 0.000 0.498 324 E N 0.887 121.189 120.200 0.170 0.000 2.476 324 E HA 0.462 4.812 4.350 -0.000 0.000 0.196 324 E C 0.956 177.761 176.600 0.342 0.000 1.029 324 E CA 0.536 57.065 56.400 0.216 0.000 0.896 324 E CB 0.977 30.723 29.700 0.077 0.000 1.012 324 E HN 0.764 nan 8.360 nan 0.000 0.475 325 A N 1.172 124.145 122.820 0.255 0.000 2.287 325 A HA 0.276 4.596 4.320 -0.000 0.000 0.273 325 A C 0.283 177.952 177.584 0.140 0.000 1.091 325 A CA -0.167 51.981 52.037 0.185 0.000 0.817 325 A CB 0.335 19.389 19.000 0.089 0.000 1.069 325 A HN 0.202 nan 8.150 nan 0.000 0.492 326 D N -1.908 118.527 120.400 0.059 0.000 3.041 326 D HA -0.151 4.489 4.640 -0.000 0.000 0.220 326 D C -0.717 175.478 176.300 -0.176 0.000 1.157 326 D CA 1.340 55.298 54.000 -0.069 0.000 0.876 326 D CB -1.572 39.145 40.800 -0.138 0.000 1.107 326 D HN 0.355 nan 8.370 nan 0.000 0.422 327 F N 0.091 120.006 119.950 -0.059 0.000 2.470 327 F HA 0.686 5.213 4.527 -0.000 0.000 0.329 327 F C 0.559 176.250 175.800 -0.181 0.000 1.072 327 F CA -0.713 57.187 58.000 -0.165 0.000 0.989 327 F CB 1.668 40.586 39.000 -0.137 0.000 1.193 327 F HN -0.102 nan 8.300 nan 0.000 0.481 328 L N 2.965 124.106 121.223 -0.136 0.000 2.543 328 L HA 0.459 4.799 4.340 -0.000 0.000 0.265 328 L C -2.043 174.676 176.870 -0.252 0.000 0.945 328 L CA -0.577 54.224 54.840 -0.066 0.000 0.869 328 L CB 1.525 43.625 42.059 0.069 0.000 1.294 328 L HN 0.534 nan 8.230 nan 0.000 0.405 329 Y N 3.768 124.100 120.300 0.054 0.000 2.345 329 Y HA 0.624 5.174 4.550 -0.000 0.000 0.331 329 Y C 0.451 176.245 175.900 -0.177 0.000 0.959 329 Y CA -0.696 57.319 58.100 -0.142 0.000 1.204 329 Y CB 1.833 40.129 38.460 -0.273 0.000 1.135 329 Y HN 0.593 nan 8.280 nan 0.000 0.477 330 A N 4.230 127.050 122.820 0.001 0.000 2.316 330 A HA 0.538 4.858 4.320 -0.000 0.000 0.311 330 A C -1.341 176.213 177.584 -0.050 0.000 1.339 330 A CA -0.418 51.688 52.037 0.115 0.000 0.960 330 A CB -0.454 18.740 19.000 0.324 0.000 1.152 330 A HN 0.676 nan 8.150 nan 0.000 0.547 331 Y N 1.583 121.861 120.300 -0.037 0.000 2.323 331 Y HA 0.247 4.797 4.550 -0.000 0.000 0.331 331 Y C 1.848 177.279 175.900 -0.782 0.000 1.092 331 Y CA 0.345 58.298 58.100 -0.245 0.000 1.150 331 Y CB 1.779 40.154 38.460 -0.140 0.000 1.200 331 Y HN 0.819 nan 8.280 nan 0.000 0.472 332 S N -0.004 115.220 115.700 -0.794 0.000 2.423 332 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 332 S C 0.784 175.091 174.600 -0.488 0.000 1.014 332 S CA 1.243 58.719 58.200 -1.206 0.000 0.965 332 S CB -0.104 62.827 63.200 -0.448 0.000 0.785 332 S HN 0.688 nan 8.310 nan 0.000 0.495 333 T N -0.193 114.223 114.554 -0.231 0.000 2.812 333 T HA 0.674 5.024 4.350 -0.000 0.000 0.294 333 T C -0.848 173.790 174.700 -0.103 0.000 1.159 333 T CA -0.256 61.774 62.100 -0.117 0.000 1.008 333 T CB 1.370 70.211 68.868 -0.045 0.000 1.289 333 T HN 0.504 nan 8.240 nan 0.000 0.514 334 A N 2.055 124.815 122.820 -0.100 0.000 2.346 334 A HA 0.667 4.987 4.320 -0.000 0.000 0.252 334 A C -2.468 175.106 177.584 -0.017 0.000 1.089 334 A CA -1.147 50.833 52.037 -0.094 0.000 0.797 334 A CB -0.643 18.247 19.000 -0.183 0.000 1.047 334 A HN 0.631 nan 8.150 nan 0.000 0.494 335 P HA 0.300 nan 4.420 nan 0.000 0.267 335 P C 0.857 178.173 177.300 0.027 0.000 1.205 335 P CA 1.726 64.774 63.100 -0.087 0.000 0.765 335 P CB 0.664 32.291 31.700 -0.122 0.000 0.828 336 G N 0.969 109.719 108.800 -0.083 0.000 2.179 336 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 336 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 336 G C -0.254 174.461 174.900 -0.308 0.000 0.977 336 G CA -0.242 44.743 45.100 -0.190 0.000 0.641 336 G HN 0.439 nan 8.290 nan 0.000 0.533 337 Y N -1.053 119.149 120.300 -0.163 0.000 2.567 337 Y HA 0.717 5.267 4.550 -0.000 0.000 0.333 337 Y C 0.714 176.520 175.900 -0.157 0.000 1.106 337 Y CA -1.382 56.638 58.100 -0.135 0.000 1.157 337 Y CB 0.754 39.196 38.460 -0.030 0.000 1.277 337 Y HN 0.101 nan 8.280 nan 0.000 0.490 338 Y N 0.194 120.512 120.300 0.031 0.000 2.299 338 Y HA 0.303 4.853 4.550 -0.000 0.000 0.335 338 Y C 0.561 176.316 175.900 -0.241 0.000 1.287 338 Y CA 0.049 58.023 58.100 -0.209 0.000 1.424 338 Y CB 1.029 39.244 38.460 -0.408 0.000 1.326 338 Y HN 0.398 nan 8.280 nan 0.000 0.567 339 S N 1.169 116.742 115.700 -0.213 0.000 2.513 339 S HA 0.566 5.036 4.470 -0.000 0.000 0.299 339 S C -1.618 172.637 174.600 -0.575 0.000 1.087 339 S CA -0.698 57.351 58.200 -0.251 0.000 1.012 339 S CB 0.368 63.479 63.200 -0.149 0.000 1.044 339 S HN 0.501 nan 8.310 nan 0.000 0.485 340 W N 2.876 123.825 121.300 -0.583 0.000 2.512 340 W HA 0.698 5.358 4.660 -0.000 0.000 0.335 340 W C 0.544 176.523 176.519 -0.900 0.000 1.088 340 W CA -0.727 56.069 57.345 -0.915 0.000 1.236 340 W CB 0.932 29.352 29.460 -1.734 0.000 1.307 340 W HN 0.551 nan 8.180 nan 0.000 0.567 341 R N 2.574 122.894 120.500 -0.301 0.000 2.651 341 R HA 0.267 4.607 4.340 -0.000 0.000 0.278 341 R C -1.245 175.123 176.300 0.113 0.000 1.010 341 R CA -0.690 55.346 56.100 -0.107 0.000 0.896 341 R CB 1.602 31.866 30.300 -0.060 0.000 1.211 341 R HN 0.620 nan 8.270 nan 0.000 0.456 342 N N 1.403 120.249 118.700 0.243 0.000 2.419 342 N HA 0.015 4.755 4.740 -0.000 0.000 0.277 342 N C 0.550 176.168 175.510 0.180 0.000 1.006 342 N CA -0.025 53.198 53.050 0.287 0.000 0.923 342 N CB 1.835 40.559 38.487 0.395 0.000 1.140 342 N HN 0.741 nan 8.380 nan 0.000 0.488 343 S N 3.167 118.952 115.700 0.141 0.000 2.469 343 S HA -0.117 4.353 4.470 -0.000 0.000 0.238 343 S C 1.471 176.127 174.600 0.093 0.000 0.998 343 S CA 0.875 59.135 58.200 0.099 0.000 0.957 343 S CB 0.097 63.345 63.200 0.081 0.000 0.764 343 S HN 0.714 nan 8.310 nan 0.000 0.514 344 K N 0.591 121.057 120.400 0.110 0.000 2.214 344 K HA 0.061 4.381 4.320 -0.000 0.000 0.201 344 K C 0.774 177.434 176.600 0.100 0.000 1.049 344 K CA 0.985 57.327 56.287 0.092 0.000 0.978 344 K CB 0.171 32.722 32.500 0.085 0.000 0.842 344 K HN 0.265 nan 8.250 nan 0.000 0.474 345 D N -0.173 120.309 120.400 0.136 0.000 2.392 345 D HA 0.140 4.780 4.640 -0.000 0.000 0.206 345 D C 0.805 177.197 176.300 0.155 0.000 1.046 345 D CA 0.882 54.969 54.000 0.145 0.000 0.865 345 D CB 1.152 42.060 40.800 0.181 0.000 0.969 345 D HN 0.430 nan 8.370 nan 0.000 0.509 346 G N 0.992 109.890 108.800 0.164 0.000 2.498 346 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.651 346 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.651 346 G C -0.238 174.775 174.900 0.188 0.000 1.284 346 G CA -0.320 44.865 45.100 0.141 0.000 0.950 346 G HN 0.242 nan 8.290 nan 0.000 0.511 347 S N -0.303 115.477 115.700 0.134 0.000 2.579 347 S HA 0.363 4.833 4.470 -0.000 0.000 0.275 347 S C 1.175 175.898 174.600 0.206 0.000 1.345 347 S CA 0.596 58.862 58.200 0.110 0.000 1.031 347 S CB 0.830 64.075 63.200 0.074 0.000 0.892 347 S HN 0.794 nan 8.310 nan 0.000 0.529 348 W N 1.006 122.254 121.300 -0.086 0.000 2.355 348 W HA -0.038 4.622 4.660 -0.000 0.000 0.309 348 W C 2.039 178.373 176.519 -0.308 0.000 1.206 348 W CA -0.162 56.865 57.345 -0.530 0.000 1.284 348 W CB -1.681 27.235 29.460 -0.907 0.000 1.145 348 W HN 0.850 nan 8.180 nan 0.000 0.502 349 F N 1.308 121.256 119.950 -0.004 0.000 2.065 349 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 349 F C 2.109 177.930 175.800 0.035 0.000 1.112 349 F CA 1.585 59.592 58.000 0.011 0.000 1.212 349 F CB -0.842 38.175 39.000 0.028 0.000 0.975 349 F HN -0.310 nan 8.300 nan 0.000 0.476 350 I N 0.390 120.927 120.570 -0.054 0.000 2.286 350 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 350 I C 2.327 178.394 176.117 -0.084 0.000 1.115 350 I CA 1.263 62.468 61.300 -0.158 0.000 1.392 350 I CB -1.630 36.358 38.000 -0.019 0.000 1.065 350 I HN 0.348 nan 8.210 nan 0.000 0.418 351 Q N 0.466 120.279 119.800 0.022 0.000 2.002 351 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 351 Q C 2.470 178.505 176.000 0.059 0.000 0.988 351 Q CA 2.358 58.210 55.803 0.081 0.000 0.843 351 Q CB -0.216 28.643 28.738 0.202 0.000 0.908 351 Q HN 0.411 nan 8.270 nan 0.000 0.420 352 S N 1.020 116.756 115.700 0.060 0.000 2.370 352 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 352 S C 1.868 176.467 174.600 -0.002 0.000 1.033 352 S CA 1.131 59.377 58.200 0.076 0.000 1.011 352 S CB -0.360 62.903 63.200 0.106 0.000 0.852 352 S HN 0.249 nan 8.310 nan 0.000 0.457 353 L N 1.507 122.642 121.223 -0.147 0.000 2.012 353 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 353 L C 2.306 179.139 176.870 -0.062 0.000 1.073 353 L CA 1.745 56.479 54.840 -0.176 0.000 0.748 353 L CB -0.967 40.826 42.059 -0.443 0.000 0.891 353 L HN 0.338 nan 8.230 nan 0.000 0.431 354 C N -0.453 118.807 119.300 -0.067 0.000 2.429 354 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 354 C C 3.002 177.988 174.990 -0.006 0.000 1.262 354 C CA 0.589 59.586 59.018 -0.034 0.000 1.733 354 C CB -1.658 26.064 27.740 -0.031 0.000 2.010 354 C HN 0.736 nan 8.230 nan 0.000 0.483 355 A N 0.159 122.986 122.820 0.012 0.000 1.877 355 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 355 A C 2.174 179.772 177.584 0.023 0.000 1.186 355 A CA 1.712 53.759 52.037 0.018 0.000 0.620 355 A CB -0.494 18.532 19.000 0.043 0.000 0.822 355 A HN 0.467 nan 8.150 nan 0.000 0.443 356 M N -0.554 119.094 119.600 0.080 0.000 2.159 356 M HA -0.020 4.460 4.480 -0.000 0.000 0.263 356 M C 2.134 178.554 176.300 0.199 0.000 1.063 356 M CA 1.152 56.563 55.300 0.185 0.000 1.110 356 M CB -1.300 31.439 32.600 0.232 0.000 1.374 356 M HN 0.394 nan 8.290 nan 0.000 0.411 357 L N -0.457 120.844 121.223 0.130 0.000 2.093 357 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 357 L C 2.486 179.393 176.870 0.061 0.000 1.085 357 L CA 1.091 56.004 54.840 0.122 0.000 0.755 357 L CB -0.391 41.687 42.059 0.032 0.000 0.904 357 L HN 0.298 nan 8.230 nan 0.000 0.435 358 K N 0.098 120.502 120.400 0.006 0.000 1.991 358 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 358 K C 1.976 178.544 176.600 -0.054 0.000 1.049 358 K CA 1.997 58.268 56.287 -0.027 0.000 0.932 358 K CB -0.168 32.307 32.500 -0.040 0.000 0.717 358 K HN 0.468 nan 8.250 nan 0.000 0.441 359 Q N -1.092 118.618 119.800 -0.150 0.000 2.451 359 Q HA -0.062 4.278 4.340 -0.000 0.000 0.206 359 Q C 0.499 176.287 176.000 -0.352 0.000 0.947 359 Q CA 0.995 56.609 55.803 -0.316 0.000 0.937 359 Q CB 0.288 28.706 28.738 -0.532 0.000 1.025 359 Q HN 0.358 nan 8.270 nan 0.000 0.511 360 Y N -0.765 119.598 120.300 0.105 0.000 2.448 360 Y HA 0.474 5.024 4.550 -0.000 0.000 0.257 360 Y C 2.120 178.159 175.900 0.232 0.000 1.089 360 Y CA -0.420 57.771 58.100 0.152 0.000 1.245 360 Y CB 0.210 38.764 38.460 0.156 0.000 1.282 360 Y HN 0.185 nan 8.280 nan 0.000 0.529 361 A N 0.036 123.076 122.820 0.367 0.000 2.084 361 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 361 A C 1.654 179.541 177.584 0.505 0.000 1.161 361 A CA 2.142 54.439 52.037 0.433 0.000 0.653 361 A CB -0.402 18.747 19.000 0.249 0.000 0.802 361 A HN 0.306 nan 8.150 nan 0.000 0.457 362 D N -1.019 119.582 120.400 0.335 0.000 2.349 362 D HA -0.007 4.633 4.640 -0.000 0.000 0.215 362 D C 1.584 177.858 176.300 -0.042 0.000 1.016 362 D CA 1.315 55.419 54.000 0.175 0.000 0.870 362 D CB 0.186 41.001 40.800 0.024 0.000 0.917 362 D HN 0.875 nan 8.370 nan 0.000 0.524 363 K N -1.217 119.361 120.400 0.297 0.000 2.620 363 K HA 0.159 4.479 4.320 -0.000 0.000 0.208 363 K C 0.658 177.552 176.600 0.490 0.000 1.582 363 K CA -0.187 56.268 56.287 0.280 0.000 1.083 363 K CB 0.593 33.179 32.500 0.143 0.000 1.420 363 K HN -0.105 nan 8.250 nan 0.000 0.582 364 L N 2.600 124.098 121.223 0.459 0.000 2.379 364 L HA 0.335 4.675 4.340 -0.000 0.000 0.269 364 L C 0.292 177.354 176.870 0.320 0.000 1.084 364 L CA -0.898 54.154 54.840 0.353 0.000 0.802 364 L CB 1.378 43.534 42.059 0.163 0.000 1.175 364 L HN 0.210 nan 8.230 nan 0.000 0.448 365 E N 0.933 121.190 120.200 0.095 0.000 2.366 365 E HA -0.047 4.303 4.350 -0.000 0.000 0.266 365 E C 0.497 176.981 176.600 -0.193 0.000 1.051 365 E CA -0.215 55.913 56.400 -0.453 0.000 0.884 365 E CB 0.932 30.190 29.700 -0.736 0.000 1.006 365 E HN 0.426 nan 8.360 nan 0.000 0.417 366 F N 3.967 123.671 119.950 -0.411 0.000 2.115 366 F HA -0.292 4.235 4.527 -0.000 0.000 0.300 366 F C 1.961 177.700 175.800 -0.102 0.000 1.092 366 F CA 1.597 59.478 58.000 -0.199 0.000 1.245 366 F CB -0.089 38.737 39.000 -0.290 0.000 0.995 366 F HN 0.479 nan 8.300 nan 0.000 0.481 367 M N -0.680 118.756 119.600 -0.273 0.000 2.117 367 M HA -0.240 4.240 4.480 -0.000 0.000 0.262 367 M C 2.311 178.542 176.300 -0.114 0.000 1.065 367 M CA 1.835 56.979 55.300 -0.260 0.000 1.114 367 M CB -1.783 30.697 32.600 -0.200 0.000 1.361 367 M HN 0.347 nan 8.290 nan 0.000 0.408 368 H N -0.719 118.272 119.070 -0.132 0.000 2.421 368 H HA -0.034 4.522 4.556 -0.000 0.000 0.298 368 H C 2.201 177.462 175.328 -0.112 0.000 1.087 368 H CA 0.875 56.861 56.048 -0.104 0.000 1.330 368 H CB 0.125 29.839 29.762 -0.080 0.000 1.388 368 H HN 0.302 nan 8.280 nan 0.000 0.526 369 I N 0.633 121.221 120.570 0.030 0.000 2.252 369 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 369 I C 2.023 178.126 176.117 -0.023 0.000 1.102 369 I CA 0.946 62.273 61.300 0.044 0.000 1.385 369 I CB -0.080 38.034 38.000 0.190 0.000 1.064 369 I HN 0.244 nan 8.210 nan 0.000 0.414 370 L N -0.019 121.094 121.223 -0.184 0.000 2.141 370 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 370 L C 2.517 179.373 176.870 -0.024 0.000 1.094 370 L CA 1.266 56.012 54.840 -0.156 0.000 0.763 370 L CB -0.762 41.099 42.059 -0.330 0.000 0.908 370 L HN 0.261 nan 8.230 nan 0.000 0.437 371 T N -1.085 113.458 114.554 -0.017 0.000 2.821 371 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 371 T C 2.028 176.744 174.700 0.026 0.000 1.046 371 T CA 0.750 62.859 62.100 0.014 0.000 1.139 371 T CB -0.072 68.804 68.868 0.013 0.000 0.871 371 T HN 0.187 nan 8.240 nan 0.000 0.454 372 R N 0.901 121.413 120.500 0.021 0.000 2.096 372 R HA 0.028 4.368 4.340 -0.000 0.000 0.235 372 R C 2.469 178.828 176.300 0.098 0.000 1.127 372 R CA 0.669 56.798 56.100 0.050 0.000 0.968 372 R CB -1.301 29.035 30.300 0.059 0.000 0.861 372 R HN 0.330 nan 8.270 nan 0.000 0.440 373 V N 2.124 122.099 119.914 0.102 0.000 2.343 373 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 373 V C 1.874 178.065 176.094 0.162 0.000 1.051 373 V CA 1.724 64.105 62.300 0.134 0.000 1.036 373 V CB -0.551 31.348 31.823 0.128 0.000 0.654 373 V HN 0.250 nan 8.190 nan 0.000 0.451 374 N N 0.305 119.086 118.700 0.134 0.000 2.069 374 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 374 N C 1.962 177.537 175.510 0.108 0.000 1.031 374 N CA 1.686 54.808 53.050 0.121 0.000 0.852 374 N CB -0.452 38.082 38.487 0.079 0.000 1.018 374 N HN 0.444 nan 8.380 nan 0.000 0.423 375 R N 1.192 121.745 120.500 0.088 0.000 2.073 375 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 375 R C 2.105 178.470 176.300 0.108 0.000 1.134 375 R CA 1.440 57.587 56.100 0.077 0.000 0.952 375 R CB -0.054 30.279 30.300 0.055 0.000 0.850 375 R HN 0.149 nan 8.270 nan 0.000 0.433 376 K N -0.150 120.333 120.400 0.138 0.000 2.009 376 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 376 K C 1.847 178.620 176.600 0.287 0.000 1.049 376 K CA 1.823 58.224 56.287 0.190 0.000 0.929 376 K CB -0.059 32.567 32.500 0.210 0.000 0.714 376 K HN 0.080 nan 8.250 nan 0.000 0.440 377 V N 1.224 121.290 119.914 0.253 0.000 2.407 377 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 377 V C 2.090 178.332 176.094 0.247 0.000 1.055 377 V CA 1.918 64.360 62.300 0.237 0.000 1.049 377 V CB -0.599 31.339 31.823 0.193 0.000 0.662 377 V HN 0.487 nan 8.190 nan 0.000 0.455 378 A N -0.728 122.195 122.820 0.171 0.000 2.261 378 A HA -0.039 4.281 4.320 -0.000 0.000 0.208 378 A C 1.503 179.135 177.584 0.080 0.000 1.223 378 A CA 0.429 52.536 52.037 0.117 0.000 0.833 378 A CB -0.797 18.249 19.000 0.077 0.000 0.830 378 A HN 0.642 nan 8.150 nan 0.000 0.483 379 E N -1.337 118.846 120.200 -0.028 0.000 2.598 379 E HA -0.254 4.095 4.350 -0.000 0.000 0.252 379 E C -0.377 175.885 176.600 -0.563 0.000 1.243 379 E CA 1.126 57.372 56.400 -0.257 0.000 0.946 379 E CB -0.587 28.924 29.700 -0.315 0.000 0.827 379 E HN 0.770 nan 8.360 nan 0.000 0.526 380 F N -1.801 117.912 119.950 -0.394 0.000 2.631 380 F HA 0.323 4.850 4.527 -0.000 0.000 0.350 380 F C 0.592 175.957 175.800 -0.725 0.000 1.080 380 F CA -1.338 56.179 58.000 -0.805 0.000 1.026 380 F CB 0.588 38.738 39.000 -1.417 0.000 1.347 380 F HN -0.182 nan 8.300 nan 0.000 0.501 381 H N 0.901 119.994 119.070 0.038 0.000 2.897 381 H HA 0.379 4.935 4.556 -0.000 0.000 0.347 381 H C 0.401 175.702 175.328 -0.045 0.000 1.068 381 H CA 0.316 56.351 56.048 -0.021 0.000 1.426 381 H CB 0.402 30.167 29.762 0.005 0.000 1.410 381 H HN 0.809 nan 8.280 nan 0.000 0.597 382 A N 3.020 125.359 122.820 -0.802 0.000 2.869 382 A HA -0.189 4.130 4.320 -0.000 0.000 0.280 382 A C 0.011 177.434 177.584 -0.269 0.000 1.458 382 A CA 0.888 52.580 52.037 -0.575 0.000 0.776 382 A CB -1.909 16.770 19.000 -0.534 0.000 1.028 382 A HN 0.551 nan 8.150 nan 0.000 0.547 383 K N 0.221 120.451 120.400 -0.283 0.000 2.095 383 K HA 0.689 5.009 4.320 -0.000 0.000 0.252 383 K C 0.482 177.021 176.600 -0.101 0.000 0.977 383 K CA -0.358 55.843 56.287 -0.144 0.000 0.900 383 K CB 0.866 33.309 32.500 -0.095 0.000 1.060 383 K HN 0.423 nan 8.250 nan 0.000 0.449 384 K N 0.963 121.398 120.400 0.059 0.000 2.316 384 K HA 0.417 4.737 4.320 -0.000 0.000 0.234 384 K C -0.620 176.138 176.600 0.264 0.000 1.054 384 K CA -0.765 55.608 56.287 0.143 0.000 0.879 384 K CB 1.558 34.103 32.500 0.076 0.000 1.252 384 K HN 0.563 nan 8.250 nan 0.000 0.471 385 Q N 0.673 120.644 119.800 0.284 0.000 2.386 385 Q HA 0.444 4.784 4.340 -0.000 0.000 0.274 385 Q C -1.944 174.143 176.000 0.145 0.000 1.011 385 Q CA -0.666 55.288 55.803 0.251 0.000 0.867 385 Q CB 1.918 30.908 28.738 0.421 0.000 1.409 385 Q HN 0.468 nan 8.270 nan 0.000 0.395 386 I N 4.645 125.232 120.570 0.029 0.000 2.468 386 I HA 0.524 4.694 4.170 -0.000 0.000 0.285 386 I C -2.729 173.373 176.117 -0.024 0.000 1.039 386 I CA -2.236 59.069 61.300 0.008 0.000 1.074 386 I CB 1.924 39.898 38.000 -0.044 0.000 1.228 386 I HN 0.493 nan 8.210 nan 0.000 0.436 387 P HA 0.176 nan 4.420 nan 0.000 0.273 387 P C -1.279 176.001 177.300 -0.034 0.000 1.250 387 P CA -0.377 62.673 63.100 -0.082 0.000 0.793 387 P CB 0.501 32.202 31.700 0.002 0.000 1.011 388 C N 2.862 122.150 119.300 -0.019 0.000 2.381 388 C HA 0.546 5.005 4.460 -0.000 0.000 0.328 388 C C -0.503 174.579 174.990 0.154 0.000 1.190 388 C CA -0.584 58.470 59.018 0.060 0.000 1.369 388 C CB -1.224 26.535 27.740 0.032 0.000 2.029 388 C HN 0.395 nan 8.230 nan 0.000 0.448 389 I N 6.987 127.627 120.570 0.117 0.000 2.342 389 I HA 0.506 4.676 4.170 -0.000 0.000 0.291 389 I C 0.120 176.333 176.117 0.159 0.000 1.010 389 I CA -0.087 61.289 61.300 0.127 0.000 1.308 389 I CB 1.090 39.126 38.000 0.060 0.000 1.400 389 I HN 0.340 nan 8.210 nan 0.000 0.488 393 M N 4.476 124.165 119.600 0.149 0.000 2.747 393 M HA 0.337 4.817 4.480 -0.000 0.000 0.402 393 M C -0.735 175.624 176.300 0.099 0.000 1.238 393 M CA -0.057 55.326 55.300 0.139 0.000 0.877 393 M CB 0.492 33.216 32.600 0.207 0.000 1.424 393 M HN 0.426 nan 8.290 nan 0.000 0.511 394 L N 0.051 121.311 121.223 0.061 0.000 2.453 394 L HA 0.312 4.652 4.340 -0.000 0.000 0.261 394 L C 1.484 178.357 176.870 0.006 0.000 1.179 394 L CA 0.041 54.890 54.840 0.016 0.000 0.813 394 L CB 0.860 42.915 42.059 -0.006 0.000 1.110 394 L HN 0.341 nan 8.230 nan 0.000 0.466 395 T N -3.250 111.296 114.554 -0.014 0.000 3.003 395 T HA 0.257 4.607 4.350 -0.000 0.000 0.261 395 T C 0.429 175.113 174.700 -0.026 0.000 1.003 395 T CA -0.210 61.883 62.100 -0.012 0.000 0.917 395 T CB 0.339 69.202 68.868 -0.008 0.000 1.084 395 T HN 0.447 nan 8.240 nan 0.000 0.522 396 K N 1.083 121.455 120.400 -0.047 0.000 2.480 396 K HA 0.471 4.791 4.320 -0.000 0.000 0.258 396 K C -0.973 175.568 176.600 -0.099 0.000 0.990 396 K CA -0.799 55.453 56.287 -0.058 0.000 0.857 396 K CB 2.405 34.872 32.500 -0.055 0.000 1.384 396 K HN 0.214 nan 8.250 nan 0.000 0.446 397 E N 1.158 121.291 120.200 -0.113 0.000 2.383 397 E HA 0.184 4.534 4.350 -0.000 0.000 0.264 397 E C -0.659 175.745 176.600 -0.326 0.000 1.050 397 E CA -0.216 56.043 56.400 -0.234 0.000 0.896 397 E CB 0.868 30.443 29.700 -0.209 0.000 0.982 397 E HN 0.205 nan 8.360 nan 0.000 0.424 398 L N 3.511 124.434 121.223 -0.501 0.000 2.325 398 L HA 0.364 4.704 4.340 -0.000 0.000 0.281 398 L C -1.617 174.762 176.870 -0.819 0.000 1.004 398 L CA -0.722 53.789 54.840 -0.548 0.000 0.823 398 L CB 0.539 42.316 42.059 -0.469 0.000 1.236 398 L HN 0.563 nan 8.230 nan 0.000 0.415 399 Y N 3.735 123.719 120.300 -0.526 0.000 2.350 399 Y HA 0.283 4.833 4.550 -0.000 0.000 0.338 399 Y C 0.196 175.723 175.900 -0.622 0.000 0.961 399 Y CA -0.527 57.194 58.100 -0.632 0.000 1.100 399 Y CB 1.468 39.427 38.460 -0.834 0.000 1.179 399 Y HN 0.439 nan 8.280 nan 0.000 0.454 400 F N 1.542 121.437 119.950 -0.092 0.000 2.802 400 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 400 F C 0.269 176.107 175.800 0.065 0.000 1.168 400 F CA -0.457 57.527 58.000 -0.027 0.000 1.433 400 F CB -0.806 38.206 39.000 0.020 0.000 1.115 400 F HN 0.448 nan 8.300 nan 0.000 0.582 401 Y N 0.000 120.425 120.300 0.208 0.000 2.660 401 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 401 Y CA 0.000 58.175 58.100 0.126 0.000 1.940 401 Y CB 0.000 38.527 38.460 0.111 0.000 1.050 401 Y HN 0.000 nan 8.280 nan 0.000 0.758