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 1rwk_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYACSCDV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM PTTERVTLTR CFYLFPGH 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 317 A HA 0.000 nan 4.320 nan 0.000 0.244 317 A C 0.000 177.581 177.584 -0.005 0.000 1.274 317 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 318 I N -1.237 119.329 120.570 -0.006 0.000 2.562 318 I HA 0.885 5.054 4.170 -0.001 0.000 0.301 318 I C -0.416 175.694 176.117 -0.011 0.000 1.003 318 I CA -0.838 60.457 61.300 -0.008 0.000 1.127 318 I CB 2.011 40.007 38.000 -0.008 0.000 1.304 318 I HN 0.633 nan 8.210 nan 0.000 0.446 319 K N 3.320 123.712 120.400 -0.013 0.000 2.426 319 K HA 0.502 4.821 4.320 -0.001 0.000 0.251 319 K C -1.062 175.522 176.600 -0.027 0.000 0.941 319 K CA -0.826 55.449 56.287 -0.019 0.000 0.808 319 K CB 2.170 34.660 32.500 -0.016 0.000 1.265 319 K HN 0.571 nan 8.250 nan 0.000 0.432 320 K N 1.256 121.632 120.400 -0.041 0.000 2.218 320 K HA 0.498 4.817 4.320 -0.001 0.000 0.276 320 K C -1.028 175.523 176.600 -0.081 0.000 1.022 320 K CA -0.345 55.904 56.287 -0.063 0.000 0.946 320 K CB 1.446 33.897 32.500 -0.082 0.000 1.000 320 K HN 0.601 nan 8.250 nan 0.000 0.468 321 A N 2.596 125.366 122.820 -0.083 0.000 2.475 321 A HA 0.343 4.662 4.320 -0.001 0.000 0.301 321 A C -1.137 176.396 177.584 -0.086 0.000 1.059 321 A CA -0.845 51.147 52.037 -0.075 0.000 0.710 321 A CB 0.673 19.668 19.000 -0.009 0.000 1.288 321 A HN 0.731 nan 8.150 nan 0.000 0.408 322 H N 1.798 120.879 119.070 0.018 0.000 3.034 322 H HA 0.030 4.585 4.556 -0.001 0.000 0.324 322 H C 1.265 176.616 175.328 0.039 0.000 1.015 322 H CA 1.096 57.161 56.048 0.028 0.000 1.429 322 H CB 1.186 30.967 29.762 0.031 0.000 1.429 322 H HN 0.701 nan 8.280 nan 0.000 0.585 323 I N 1.759 122.422 120.570 0.154 0.000 2.286 323 I HA -0.140 4.030 4.170 -0.001 0.000 0.248 323 I C 0.727 176.942 176.117 0.162 0.000 1.115 323 I CA 1.329 62.701 61.300 0.119 0.000 1.392 323 I CB 0.296 38.345 38.000 0.083 0.000 1.065 323 I HN 0.556 nan 8.210 nan 0.000 0.418 324 E N 1.436 121.746 120.200 0.183 0.000 2.216 324 E HA 0.381 4.730 4.350 -0.001 0.000 0.260 324 E C -0.942 175.787 176.600 0.215 0.000 0.880 324 E CA -0.635 55.910 56.400 0.241 0.000 0.765 324 E CB 0.931 30.713 29.700 0.137 0.000 1.174 324 E HN 0.072 nan 8.360 nan 0.000 0.417 325 K N 3.233 123.780 120.400 0.245 0.000 2.587 325 K HA 0.166 4.486 4.320 -0.001 0.000 0.276 325 K C -1.308 175.283 176.600 -0.016 0.000 0.956 325 K CA -0.424 55.921 56.287 0.096 0.000 0.857 325 K CB 1.161 33.679 32.500 0.030 0.000 1.431 325 K HN 0.546 nan 8.250 nan 0.000 0.420 326 D N 1.114 121.488 120.400 -0.044 0.000 2.907 326 D HA -0.200 4.440 4.640 -0.001 0.000 0.226 326 D C -0.763 175.400 176.300 -0.230 0.000 1.141 326 D CA 1.091 55.002 54.000 -0.149 0.000 0.779 326 D CB -1.288 39.383 40.800 -0.216 0.000 1.095 326 D HN 0.163 nan 8.370 nan 0.000 0.430 327 F N 0.355 120.294 119.950 -0.018 0.000 2.425 327 F HA 0.664 5.191 4.527 -0.000 0.000 0.331 327 F C 0.660 176.481 175.800 0.035 0.000 1.085 327 F CA -0.800 57.207 58.000 0.010 0.000 1.028 327 F CB 1.657 40.667 39.000 0.018 0.000 1.177 327 F HN -0.058 nan 8.300 nan 0.000 0.487 328 I N 2.085 122.837 120.570 0.303 0.000 2.610 328 I HA 0.682 4.851 4.170 -0.001 0.000 0.289 328 I C -1.497 174.807 176.117 0.311 0.000 1.163 328 I CA -0.400 61.060 61.300 0.267 0.000 1.044 328 I CB 1.229 39.368 38.000 0.232 0.000 1.251 328 I HN 0.640 nan 8.210 nan 0.000 0.424 329 A N 6.673 129.641 122.820 0.247 0.000 2.324 329 A HA 0.775 5.094 4.320 -0.001 0.000 0.330 329 A C -1.575 176.165 177.584 0.260 0.000 1.165 329 A CA -0.343 51.828 52.037 0.223 0.000 0.813 329 A CB 1.073 20.146 19.000 0.122 0.000 1.197 329 A HN 0.576 nan 8.150 nan 0.000 0.484 330 F N 2.436 122.379 119.950 -0.011 0.000 2.496 330 F HA 0.504 5.030 4.527 -0.001 0.000 0.341 330 F C -0.475 175.229 175.800 -0.159 0.000 1.134 330 F CA -1.573 56.330 58.000 -0.160 0.000 0.968 330 F CB 0.925 39.599 39.000 -0.543 0.000 1.205 330 F HN 0.617 nan 8.300 nan 0.000 0.436 331 C N 2.705 121.865 119.300 -0.233 0.000 2.351 331 C HA 0.408 4.868 4.460 -0.001 0.000 0.359 331 C C 1.754 176.053 174.990 -1.151 0.000 1.193 331 C CA -0.069 58.629 59.018 -0.534 0.000 2.270 331 C CB 1.476 29.037 27.740 -0.299 0.000 2.369 331 C HN 0.876 nan 8.230 nan 0.000 0.553 332 S N 0.606 115.545 115.700 -1.268 0.000 2.489 332 S HA 0.040 4.510 4.470 -0.001 0.000 0.228 332 S C 0.532 174.589 174.600 -0.906 0.000 0.995 332 S CA 0.508 57.742 58.200 -1.610 0.000 0.934 332 S CB -0.359 62.213 63.200 -1.047 0.000 0.771 332 S HN 0.969 nan 8.310 nan 0.000 0.522 333 S N 0.553 115.890 115.700 -0.605 0.000 2.705 333 S HA 0.616 5.085 4.470 -0.001 0.000 0.280 333 S C -0.483 173.949 174.600 -0.279 0.000 1.174 333 S CA -0.674 57.285 58.200 -0.401 0.000 0.823 333 S CB 0.881 63.886 63.200 -0.326 0.000 1.162 333 S HN 0.367 nan 8.310 nan 0.000 0.487 334 T N -0.502 113.937 114.554 -0.191 0.000 2.882 334 T HA 0.609 4.959 4.350 -0.001 0.000 0.287 334 T C -2.907 171.720 174.700 -0.123 0.000 1.014 334 T CA -1.586 60.437 62.100 -0.128 0.000 1.049 334 T CB -0.234 68.584 68.868 -0.084 0.000 1.001 334 T HN 0.419 nan 8.240 nan 0.000 0.525 335 P HA 0.144 nan 4.420 nan 0.000 0.265 335 P C 0.345 177.595 177.300 -0.083 0.000 1.187 335 P CA 0.535 63.582 63.100 -0.089 0.000 0.766 335 P CB 0.131 31.791 31.700 -0.066 0.000 0.820 336 D N -0.512 119.836 120.400 -0.087 0.000 2.603 336 D HA -0.143 4.496 4.640 -0.001 0.000 0.180 336 D C -0.307 175.934 176.300 -0.098 0.000 0.972 336 D CA 1.169 55.121 54.000 -0.081 0.000 1.022 336 D CB -1.424 39.340 40.800 -0.059 0.000 1.079 336 D HN 0.545 nan 8.370 nan 0.000 0.455 337 N N -0.142 118.485 118.700 -0.121 0.000 2.384 337 N HA 0.475 5.215 4.740 -0.001 0.000 0.301 337 N C 0.052 175.432 175.510 -0.217 0.000 1.133 337 N CA -0.709 52.255 53.050 -0.142 0.000 0.853 337 N CB 2.394 40.813 38.487 -0.114 0.000 1.241 337 N HN -0.032 nan 8.380 nan 0.000 0.502 338 V N -0.925 118.818 119.914 -0.285 0.000 3.003 338 V HA 0.501 4.621 4.120 -0.001 0.000 0.305 338 V C -0.013 175.756 176.094 -0.542 0.000 1.078 338 V CA -0.193 61.824 62.300 -0.472 0.000 1.083 338 V CB 1.256 32.638 31.823 -0.734 0.000 1.039 338 V HN 0.546 nan 8.190 nan 0.000 0.481 339 S N 2.284 117.648 115.700 -0.559 0.000 2.500 339 S HA 0.628 5.097 4.470 -0.001 0.000 0.301 339 S C -1.065 173.278 174.600 -0.429 0.000 1.092 339 S CA -0.405 57.533 58.200 -0.436 0.000 1.030 339 S CB 1.203 64.219 63.200 -0.306 0.000 1.031 339 S HN 0.787 nan 8.310 nan 0.000 0.483 340 W N 1.979 123.276 121.300 -0.006 0.000 2.448 340 W HA 0.696 5.355 4.660 -0.000 0.000 0.339 340 W C 0.583 177.142 176.519 0.067 0.000 1.124 340 W CA -0.754 56.614 57.345 0.037 0.000 1.262 340 W CB 0.762 30.262 29.460 0.066 0.000 1.251 340 W HN 0.397 nan 8.180 nan 0.000 0.597 341 R N 1.943 122.645 120.500 0.336 0.000 2.564 341 R HA 0.256 4.596 4.340 -0.001 0.000 0.284 341 R C -1.670 174.765 176.300 0.225 0.000 1.031 341 R CA -0.930 55.308 56.100 0.230 0.000 0.904 341 R CB 1.252 31.631 30.300 0.133 0.000 1.199 341 R HN 0.732 nan 8.270 nan 0.000 0.443 342 H N 4.918 124.060 119.070 0.121 0.000 2.473 342 H HA 0.314 4.869 4.556 -0.001 0.000 0.327 342 H C -1.740 173.626 175.328 0.064 0.000 1.105 342 H CA -1.673 54.426 56.048 0.084 0.000 1.280 342 H CB 1.967 31.766 29.762 0.062 0.000 1.450 342 H HN 0.418 nan 8.280 nan 0.000 0.492 343 P HA -0.150 nan 4.420 nan 0.000 0.218 343 P C 0.783 178.120 177.300 0.063 0.000 1.148 343 P CA 1.924 64.983 63.100 -0.068 0.000 0.822 343 P CB 0.384 31.991 31.700 -0.156 0.000 0.784 344 T N -6.812 107.882 114.554 0.233 0.000 2.964 344 T HA 0.198 4.548 4.350 -0.001 0.000 0.249 344 T C 1.493 176.312 174.700 0.197 0.000 1.000 344 T CA 0.044 62.270 62.100 0.210 0.000 0.992 344 T CB -0.355 68.622 68.868 0.182 0.000 1.087 344 T HN -0.179 nan 8.240 nan 0.000 0.489 345 M N 1.466 121.236 119.600 0.282 0.000 2.510 345 M HA 0.359 4.839 4.480 -0.001 0.000 0.256 345 M C 1.534 177.894 176.300 0.099 0.000 1.132 345 M CA 0.819 56.163 55.300 0.073 0.000 1.105 345 M CB -0.913 31.592 32.600 -0.159 0.000 1.375 345 M HN 0.637 nan 8.290 nan 0.000 0.477 346 G N 0.245 109.139 108.800 0.156 0.000 2.627 346 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.214 346 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.214 346 G C -0.641 174.350 174.900 0.152 0.000 1.331 346 G CA -0.570 44.606 45.100 0.125 0.000 0.891 346 G HN 0.300 nan 8.290 nan 0.000 0.539 347 S N -0.595 115.186 115.700 0.134 0.000 2.505 347 S HA 0.330 4.800 4.470 -0.001 0.000 0.276 347 S C 1.532 176.245 174.600 0.188 0.000 1.274 347 S CA 0.239 58.539 58.200 0.168 0.000 1.053 347 S CB 1.595 64.886 63.200 0.152 0.000 0.919 347 S HN 1.723 nan 8.310 nan 0.000 0.490 348 V N 4.833 124.898 119.914 0.253 0.000 2.343 348 V HA -0.152 3.967 4.120 -0.001 0.000 0.247 348 V C 1.619 177.942 176.094 0.382 0.000 1.051 348 V CA 2.022 64.493 62.300 0.285 0.000 1.036 348 V CB -0.675 31.356 31.823 0.347 0.000 0.654 348 V HN 0.911 nan 8.190 nan 0.000 0.451 349 F N 0.565 120.668 119.950 0.255 0.000 2.134 349 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 349 F C 2.046 177.897 175.800 0.086 0.000 1.097 349 F CA 2.105 60.201 58.000 0.161 0.000 1.264 349 F CB -0.305 38.614 39.000 -0.135 0.000 1.001 349 F HN 0.146 nan 8.300 nan 0.000 0.479 350 I N 0.876 121.382 120.570 -0.107 0.000 2.202 350 I HA -0.180 3.989 4.170 -0.001 0.000 0.242 350 I C 2.836 178.890 176.117 -0.106 0.000 1.091 350 I CA 1.563 62.741 61.300 -0.202 0.000 1.368 350 I CB -2.246 35.740 38.000 -0.023 0.000 1.058 350 I HN 0.316 nan 8.210 nan 0.000 0.410 351 G N 0.470 109.269 108.800 -0.002 0.000 2.418 351 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.217 351 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.217 351 G C 1.897 176.819 174.900 0.037 0.000 1.158 351 G CA 0.774 45.886 45.100 0.021 0.000 0.771 351 G HN 0.216 nan 8.290 nan 0.000 0.545 352 R N -0.281 120.255 120.500 0.060 0.000 2.092 352 R HA 0.072 4.412 4.340 -0.001 0.000 0.231 352 R C 2.396 178.802 176.300 0.178 0.000 1.119 352 R CA 0.923 57.103 56.100 0.134 0.000 0.970 352 R CB -0.715 29.662 30.300 0.129 0.000 0.864 352 R HN 0.374 nan 8.270 nan 0.000 0.440 353 L N 0.058 121.264 121.223 -0.027 0.000 2.027 353 L HA -0.018 4.322 4.340 -0.001 0.000 0.206 353 L C 1.878 178.801 176.870 0.089 0.000 1.074 353 L CA 1.659 56.484 54.840 -0.026 0.000 0.745 353 L CB -0.397 41.452 42.059 -0.351 0.000 0.898 353 L HN 0.231 nan 8.230 nan 0.000 0.433 354 I N -0.280 120.309 120.570 0.033 0.000 2.127 354 I HA -0.341 3.828 4.170 -0.001 0.000 0.241 354 I C 2.449 178.610 176.117 0.073 0.000 1.075 354 I CA 1.739 63.068 61.300 0.049 0.000 1.334 354 I CB -0.415 37.597 38.000 0.021 0.000 1.040 354 I HN 0.335 nan 8.210 nan 0.000 0.405 355 E N -0.210 120.038 120.200 0.081 0.000 2.065 355 E HA -0.299 4.051 4.350 -0.001 0.000 0.201 355 E C 2.167 178.790 176.600 0.039 0.000 1.016 355 E CA 1.936 58.362 56.400 0.043 0.000 0.818 355 E CB -0.187 29.540 29.700 0.044 0.000 0.749 355 E HN 0.558 nan 8.360 nan 0.000 0.453 356 H N -0.886 118.257 119.070 0.122 0.000 2.389 356 H HA -0.032 4.524 4.556 -0.001 0.000 0.299 356 H C 1.963 177.425 175.328 0.224 0.000 1.081 356 H CA 1.179 57.381 56.048 0.257 0.000 1.345 356 H CB 0.097 30.046 29.762 0.312 0.000 1.393 356 H HN 0.090 nan 8.280 nan 0.000 0.520 357 M N 0.405 120.159 119.600 0.257 0.000 2.065 357 M HA -0.198 4.282 4.480 -0.001 0.000 0.259 357 M C 2.058 178.396 176.300 0.064 0.000 1.069 357 M CA 1.604 56.994 55.300 0.151 0.000 1.110 357 M CB -0.978 31.695 32.600 0.122 0.000 1.328 357 M HN 0.398 nan 8.290 nan 0.000 0.405 358 Q N -0.477 119.339 119.800 0.028 0.000 2.096 358 Q HA -0.249 4.091 4.340 -0.001 0.000 0.204 358 Q C 2.008 177.951 176.000 -0.095 0.000 0.982 358 Q CA 2.003 57.789 55.803 -0.028 0.000 0.850 358 Q CB -0.168 28.549 28.738 -0.034 0.000 0.901 358 Q HN 0.543 nan 8.270 nan 0.000 0.422 359 E N -0.590 119.498 120.200 -0.185 0.000 2.086 359 E HA -0.132 4.218 4.350 -0.001 0.000 0.190 359 E C 0.785 177.110 176.600 -0.458 0.000 0.975 359 E CA 0.969 57.111 56.400 -0.431 0.000 0.813 359 E CB 0.165 29.405 29.700 -0.767 0.000 0.768 359 E HN 0.363 nan 8.360 nan 0.000 0.457 360 Y N -1.028 119.264 120.300 -0.014 0.000 2.445 360 Y HA 0.474 5.024 4.550 -0.001 0.000 0.247 360 Y C 1.724 177.597 175.900 -0.046 0.000 1.129 360 Y CA 0.171 58.261 58.100 -0.017 0.000 1.251 360 Y CB 0.161 38.627 38.460 0.010 0.000 1.176 360 Y HN 0.145 nan 8.280 nan 0.000 0.522 361 A N 0.096 122.950 122.820 0.057 0.000 1.978 361 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 361 A C 2.214 179.778 177.584 -0.033 0.000 1.170 361 A CA 1.893 53.912 52.037 -0.030 0.000 0.636 361 A CB -1.418 17.557 19.000 -0.041 0.000 0.810 361 A HN 0.689 nan 8.150 nan 0.000 0.448 362 C N -1.015 118.287 119.300 0.004 0.000 2.435 362 C HA 0.043 4.502 4.460 -0.001 0.000 0.279 362 C C 2.629 177.633 174.990 0.024 0.000 1.321 362 C CA 1.163 60.190 59.018 0.016 0.000 1.752 362 C CB -1.227 26.526 27.740 0.021 0.000 1.959 362 C HN 0.696 nan 8.230 nan 0.000 0.500 363 S N -1.790 113.949 115.700 0.065 0.000 2.589 363 S HA 0.313 4.783 4.470 -0.001 0.000 0.235 363 S C 0.273 174.978 174.600 0.174 0.000 1.051 363 S CA 0.008 58.267 58.200 0.099 0.000 0.978 363 S CB -0.471 62.791 63.200 0.103 0.000 0.929 363 S HN 0.668 nan 8.310 nan 0.000 0.523 364 C N 3.271 122.631 119.300 0.099 0.000 2.507 364 C HA 0.720 5.179 4.460 -0.001 0.000 0.319 364 C C -0.082 174.653 174.990 -0.424 0.000 1.208 364 C CA -1.363 57.618 59.018 -0.062 0.000 1.619 364 C CB 1.091 28.780 27.740 -0.085 0.000 2.230 364 C HN 0.726 nan 8.230 nan 0.000 0.492 365 D N 0.557 120.425 120.400 -0.887 0.000 2.360 365 D HA 0.260 4.900 4.640 -0.001 0.000 0.242 365 D C 1.242 177.152 176.300 -0.650 0.000 1.184 365 D CA -0.510 52.843 54.000 -1.079 0.000 0.930 365 D CB 0.751 40.842 40.800 -1.182 0.000 1.161 365 D HN 0.409 nan 8.370 nan 0.000 0.447 366 V N -1.069 118.451 119.914 -0.658 0.000 2.392 366 V HA -0.266 3.854 4.120 -0.001 0.000 0.249 366 V C 1.821 177.358 176.094 -0.929 0.000 1.059 366 V CA 1.691 63.509 62.300 -0.803 0.000 1.051 366 V CB -1.018 30.329 31.823 -0.793 0.000 0.658 366 V HN 0.630 nan 8.190 nan 0.000 0.455 367 E N 0.301 120.153 120.200 -0.580 0.000 2.085 367 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 367 E C 2.327 178.753 176.600 -0.289 0.000 0.994 367 E CA 1.844 58.015 56.400 -0.381 0.000 0.801 367 E CB -0.180 29.387 29.700 -0.221 0.000 0.743 367 E HN 0.780 nan 8.360 nan 0.000 0.453 368 E N 0.451 120.474 120.200 -0.294 0.000 2.051 368 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 368 E C 2.204 178.687 176.600 -0.194 0.000 0.991 368 E CA 0.861 57.127 56.400 -0.222 0.000 0.799 368 E CB -0.109 29.453 29.700 -0.230 0.000 0.748 368 E HN 0.264 nan 8.360 nan 0.000 0.449 369 I N 0.539 120.975 120.570 -0.225 0.000 2.226 369 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 369 I C 2.066 178.249 176.117 0.110 0.000 1.100 369 I CA 0.835 62.094 61.300 -0.067 0.000 1.374 369 I CB -0.224 37.747 38.000 -0.048 0.000 1.057 369 I HN 0.059 nan 8.210 nan 0.000 0.413 370 F N 0.930 120.756 119.950 -0.208 0.000 2.186 370 F HA -0.128 4.398 4.527 -0.001 0.000 0.299 370 F C 2.664 178.336 175.800 -0.214 0.000 1.090 370 F CA 1.138 58.891 58.000 -0.413 0.000 1.307 370 F CB -1.151 37.293 39.000 -0.926 0.000 1.019 370 F HN 0.055 nan 8.300 nan 0.000 0.489 371 R N 1.008 121.527 120.500 0.032 0.000 2.073 371 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 371 R C 2.127 178.489 176.300 0.103 0.000 1.134 371 R CA 1.581 57.711 56.100 0.049 0.000 0.952 371 R CB -0.155 30.137 30.300 -0.015 0.000 0.850 371 R HN 0.196 nan 8.270 nan 0.000 0.433 372 K N -0.115 120.309 120.400 0.040 0.000 2.103 372 K HA -0.106 4.214 4.320 -0.001 0.000 0.207 372 K C 2.048 178.690 176.600 0.069 0.000 1.048 372 K CA 1.580 57.908 56.287 0.068 0.000 0.930 372 K CB -0.076 32.405 32.500 -0.032 0.000 0.716 372 K HN 0.056 nan 8.250 nan 0.000 0.444 373 V N 1.561 121.451 119.914 -0.040 0.000 2.295 373 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 373 V C 2.265 178.559 176.094 0.334 0.000 1.049 373 V CA 1.693 63.962 62.300 -0.051 0.000 1.024 373 V CB -0.521 31.456 31.823 0.256 0.000 0.648 373 V HN 0.303 nan 8.190 nan 0.000 0.447 374 R N -0.854 119.878 120.500 0.388 0.000 2.083 374 R HA -0.216 4.124 4.340 -0.001 0.000 0.237 374 R C 2.280 178.779 176.300 0.331 0.000 1.137 374 R CA 2.187 58.505 56.100 0.362 0.000 0.951 374 R CB -0.695 29.773 30.300 0.279 0.000 0.851 374 R HN 0.536 nan 8.270 nan 0.000 0.434 375 F N 1.968 122.008 119.950 0.149 0.000 2.161 375 F HA -0.261 4.266 4.527 -0.001 0.000 0.300 375 F C 2.601 178.473 175.800 0.120 0.000 1.089 375 F CA 1.827 59.896 58.000 0.114 0.000 1.282 375 F CB -0.216 38.828 39.000 0.074 0.000 1.010 375 F HN 0.035 nan 8.300 nan 0.000 0.485 376 S N -0.664 115.131 115.700 0.160 0.000 2.442 376 S HA -0.214 4.256 4.470 -0.001 0.000 0.236 376 S C 1.650 176.144 174.600 -0.176 0.000 1.007 376 S CA 1.043 59.241 58.200 -0.003 0.000 0.965 376 S CB -1.223 62.016 63.200 0.064 0.000 0.773 376 S HN 0.371 nan 8.310 nan 0.000 0.504 377 F N 1.639 121.575 119.950 -0.023 0.000 2.765 377 F HA 0.362 4.889 4.527 -0.000 0.000 0.302 377 F C 2.147 177.908 175.800 -0.066 0.000 1.111 377 F CA 0.023 58.014 58.000 -0.015 0.000 1.359 377 F CB -0.166 38.854 39.000 0.033 0.000 1.097 377 F HN 0.263 nan 8.300 nan 0.000 0.577 378 E N 0.383 120.569 120.200 -0.023 0.000 2.097 378 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 378 E C 0.606 177.168 176.600 -0.064 0.000 1.000 378 E CA 1.050 57.394 56.400 -0.094 0.000 0.804 378 E CB 0.043 29.545 29.700 -0.330 0.000 0.740 378 E HN 0.163 nan 8.360 nan 0.000 0.454 379 Q N 1.804 121.549 119.800 -0.091 0.000 2.337 379 Q HA 0.247 4.587 4.340 -0.001 0.000 0.255 379 Q C -2.206 173.785 176.000 -0.014 0.000 0.997 379 Q CA -1.760 54.009 55.803 -0.056 0.000 0.925 379 Q CB 1.073 29.764 28.738 -0.078 0.000 1.212 379 Q HN 0.209 nan 8.270 nan 0.000 0.436 380 P HA 0.143 nan 4.420 nan 0.000 0.284 380 P C -0.697 176.602 177.300 -0.002 0.000 1.253 380 P CA -0.314 62.803 63.100 0.028 0.000 0.800 380 P CB 0.924 32.645 31.700 0.036 0.000 0.961 381 D N -0.244 120.146 120.400 -0.016 0.000 2.577 381 D HA 0.375 5.014 4.640 -0.001 0.000 0.248 381 D C 1.583 177.837 176.300 -0.077 0.000 1.181 381 D CA -0.804 53.165 54.000 -0.052 0.000 1.083 381 D CB -0.386 40.370 40.800 -0.073 0.000 1.198 381 D HN 0.217 nan 8.370 nan 0.000 0.626 382 G N -1.351 107.375 108.800 -0.124 0.000 2.448 382 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.219 382 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.219 382 G C 0.470 175.179 174.900 -0.318 0.000 1.127 382 G CA 0.195 45.195 45.100 -0.166 0.000 0.766 382 G HN 0.268 nan 8.290 nan 0.000 0.552 383 R N 0.589 120.807 120.500 -0.469 0.000 2.396 383 R HA 0.565 4.905 4.340 -0.001 0.000 0.292 383 R C -0.723 175.348 176.300 -0.381 0.000 1.240 383 R CA -0.313 55.176 56.100 -1.018 0.000 1.270 383 R CB 1.419 30.839 30.300 -1.468 0.000 1.108 383 R HN 0.169 nan 8.270 nan 0.000 0.573 384 A N 2.862 125.732 122.820 0.085 0.000 2.324 384 A HA 0.524 4.843 4.320 -0.001 0.000 0.330 384 A C -0.392 177.413 177.584 0.368 0.000 1.165 384 A CA -0.582 51.594 52.037 0.232 0.000 0.813 384 A CB 1.084 20.169 19.000 0.142 0.000 1.197 384 A HN 0.687 nan 8.150 nan 0.000 0.484 385 Q N 0.557 120.501 119.800 0.241 0.000 2.435 385 Q HA 0.670 5.010 4.340 -0.001 0.000 0.282 385 Q C -1.639 174.266 176.000 -0.158 0.000 1.020 385 Q CA -0.945 54.868 55.803 0.016 0.000 0.820 385 Q CB 1.625 30.322 28.738 -0.069 0.000 1.436 385 Q HN 0.549 nan 8.270 nan 0.000 0.395 386 M N 2.107 121.581 119.600 -0.210 0.000 1.999 386 M HA 0.478 4.958 4.480 -0.001 0.000 0.299 386 M C -2.786 173.343 176.300 -0.284 0.000 0.900 386 M CA -2.146 53.036 55.300 -0.197 0.000 0.904 386 M CB 1.450 34.017 32.600 -0.056 0.000 1.477 386 M HN 0.389 nan 8.290 nan 0.000 0.403 387 P HA 0.211 nan 4.420 nan 0.000 0.266 387 P C -1.013 176.248 177.300 -0.065 0.000 1.195 387 P CA 0.157 62.977 63.100 -0.466 0.000 0.768 387 P CB 0.532 31.905 31.700 -0.544 0.000 0.838 388 T N 1.874 116.394 114.554 -0.057 0.000 2.879 388 T HA 0.333 4.683 4.350 -0.001 0.000 0.290 388 T C -0.354 174.500 174.700 0.255 0.000 0.993 388 T CA -0.450 61.706 62.100 0.093 0.000 0.975 388 T CB 0.820 69.666 68.868 -0.036 0.000 0.981 388 T HN 0.130 nan 8.240 nan 0.000 0.439 389 T N 4.487 119.178 114.554 0.227 0.000 2.817 389 T HA 0.402 4.752 4.350 -0.001 0.000 0.293 389 T C -0.157 174.603 174.700 0.100 0.000 0.964 389 T CA -0.560 61.638 62.100 0.163 0.000 1.085 389 T CB 0.551 69.445 68.868 0.044 0.000 0.921 389 T HN 0.459 nan 8.240 nan 0.000 0.502 390 E N 1.785 122.044 120.200 0.100 0.000 2.343 390 E HA 0.346 4.695 4.350 -0.001 0.000 0.270 390 E C -0.292 176.340 176.600 0.053 0.000 0.895 390 E CA -1.016 55.416 56.400 0.053 0.000 0.767 390 E CB 1.691 31.407 29.700 0.025 0.000 1.248 390 E HN 0.506 nan 8.360 nan 0.000 0.440 391 R N 0.585 121.099 120.500 0.023 0.000 3.092 391 R HA -0.157 4.183 4.340 -0.001 0.000 0.245 391 R C -0.849 175.483 176.300 0.053 0.000 0.881 391 R CA 0.100 56.206 56.100 0.010 0.000 0.614 391 R CB -1.407 28.869 30.300 -0.041 0.000 1.128 391 R HN 0.217 nan 8.270 nan 0.000 0.483 392 V N 1.528 121.477 119.914 0.058 0.000 2.406 392 V HA 0.174 4.294 4.120 -0.001 0.000 0.272 392 V C 1.329 177.459 176.094 0.060 0.000 1.043 392 V CA 0.530 62.876 62.300 0.077 0.000 0.915 392 V CB 1.570 33.427 31.823 0.056 0.000 0.988 392 V HN 0.537 nan 8.190 nan 0.000 0.466 393 T N 1.665 116.272 114.554 0.089 0.000 3.288 393 T HA 0.388 4.738 4.350 -0.001 0.000 0.293 393 T C 0.087 174.799 174.700 0.019 0.000 1.008 393 T CA -0.324 61.806 62.100 0.051 0.000 0.929 393 T CB -0.284 68.636 68.868 0.087 0.000 1.152 393 T HN 0.286 nan 8.240 nan 0.000 0.517 394 L N 3.023 124.257 121.223 0.018 0.000 2.513 394 L HA 0.221 4.561 4.340 -0.001 0.000 0.272 394 L C 1.848 178.706 176.870 -0.019 0.000 1.187 394 L CA 0.048 54.880 54.840 -0.014 0.000 0.895 394 L CB 0.495 42.548 42.059 -0.010 0.000 1.147 394 L HN 0.439 nan 8.230 nan 0.000 0.483 395 T N -0.398 114.140 114.554 -0.027 0.000 3.022 395 T HA 0.212 4.562 4.350 -0.001 0.000 0.250 395 T C 0.836 175.534 174.700 -0.004 0.000 1.060 395 T CA -0.140 61.948 62.100 -0.020 0.000 1.013 395 T CB 0.335 69.188 68.868 -0.026 0.000 0.982 395 T HN 0.510 nan 8.240 nan 0.000 0.508 396 R N -0.683 119.819 120.500 0.002 0.000 2.905 396 R HA 0.678 5.018 4.340 -0.001 0.000 0.260 396 R C -0.996 175.326 176.300 0.036 0.000 1.086 396 R CA -0.909 55.209 56.100 0.030 0.000 0.978 396 R CB 1.193 31.521 30.300 0.047 0.000 1.215 396 R HN 0.124 nan 8.270 nan 0.000 0.480 397 C N 1.549 120.891 119.300 0.069 0.000 2.585 397 C HA 0.262 4.722 4.460 -0.001 0.000 0.406 397 C C -0.290 174.767 174.990 0.111 0.000 1.312 397 C CA -0.320 58.713 59.018 0.026 0.000 1.924 397 C CB -0.747 27.039 27.740 0.076 0.000 2.578 397 C HN 0.482 nan 8.230 nan 0.000 0.580 398 F N 4.602 124.423 119.950 -0.216 0.000 2.313 398 F HA 0.470 4.997 4.527 -0.001 0.000 0.369 398 F C -0.658 174.952 175.800 -0.317 0.000 1.109 398 F CA -1.481 56.420 58.000 -0.166 0.000 1.132 398 F CB -0.337 38.571 39.000 -0.155 0.000 1.291 398 F HN 0.584 nan 8.300 nan 0.000 0.496 399 Y N 5.748 125.930 120.300 -0.197 0.000 2.320 399 Y HA 0.232 4.782 4.550 -0.001 0.000 0.334 399 Y C 0.929 176.462 175.900 -0.611 0.000 1.055 399 Y CA -0.774 56.959 58.100 -0.610 0.000 1.143 399 Y CB 1.360 39.209 38.460 -1.019 0.000 1.193 399 Y HN 0.370 nan 8.280 nan 0.000 0.477 400 L N 2.915 123.839 121.223 -0.498 0.000 2.395 400 L HA -0.016 4.324 4.340 -0.001 0.000 0.218 400 L C 0.351 177.257 176.870 0.059 0.000 1.130 400 L CA 0.747 55.424 54.840 -0.271 0.000 0.826 400 L CB -1.084 40.814 42.059 -0.269 0.000 0.941 400 L HN 0.775 nan 8.230 nan 0.000 0.451 401 F N 0.213 120.191 119.950 0.048 0.000 2.829 401 F HA -0.186 4.341 4.527 -0.001 0.000 0.237 401 F C -1.500 174.378 175.800 0.131 0.000 1.017 401 F CA -0.776 57.267 58.000 0.071 0.000 0.882 401 F CB -1.880 37.140 39.000 0.033 0.000 0.795 401 F HN 0.181 nan 8.300 nan 0.000 0.848 402 P HA 0.218 nan 4.420 nan 0.000 0.264 402 P C 1.089 178.493 177.300 0.174 0.000 1.193 402 P CA 1.525 64.712 63.100 0.145 0.000 0.763 402 P CB 1.223 32.965 31.700 0.070 0.000 0.810 403 G N 1.698 110.555 108.800 0.094 0.000 2.234 403 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.235 403 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.235 403 G C 0.050 174.838 174.900 -0.188 0.000 0.997 403 G CA 0.014 45.096 45.100 -0.031 0.000 0.623 403 G HN 0.679 nan 8.290 nan 0.000 0.514 404 H N 0.000 119.118 119.070 0.080 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.082 56.048 0.056 0.000 1.023 404 H CB 0.000 29.783 29.762 0.034 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496