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 3dom_1_C DATA FIRST_RESID 431 DATA SEQUENCE QVLPPTVVDQ IRLWQLELDR VITYEGSLYS DFETSQEYNL LSKYAQDIGV DATA SEQUENCE LLWKDDKKKK FFISKEGNSQ VLDFAKR 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 431 Q HA 0.000 nan 4.340 nan 0.000 0.000 431 Q C 0.000 176.002 176.000 0.004 0.000 0.000 431 Q CA 0.000 55.806 55.803 0.005 0.000 0.000 431 Q CB 0.000 28.743 28.738 0.008 0.000 0.000 432 V N 5.406 125.322 119.914 0.002 0.000 2.427 432 V HA 0.312 4.427 4.120 -0.007 0.000 0.268 432 V C 0.441 176.535 176.094 -0.000 0.000 1.046 432 V CA -0.079 62.221 62.300 0.000 0.000 0.970 432 V CB 0.469 32.291 31.823 -0.001 0.000 1.001 432 V HN 0.628 nan 8.190 nan 0.000 0.476 433 L N 7.579 128.801 121.223 -0.002 0.000 2.375 433 L HA 0.622 4.957 4.340 -0.007 0.000 0.268 433 L C -2.007 174.856 176.870 -0.011 0.000 1.058 433 L CA -1.547 53.290 54.840 -0.004 0.000 0.803 433 L CB 1.993 44.050 42.059 -0.004 0.000 1.212 433 L HN 0.469 nan 8.230 nan 0.000 0.451 434 P HA 0.415 nan 4.420 nan 0.000 0.301 434 P C -2.728 174.555 177.300 -0.030 0.000 1.350 434 P CA -1.990 61.099 63.100 -0.019 0.000 0.941 434 P CB 2.271 33.962 31.700 -0.016 0.000 1.128 435 P HA 0.067 nan 4.420 nan 0.000 0.252 435 P C 1.500 178.771 177.300 -0.049 0.000 1.218 435 P CA 0.658 63.738 63.100 -0.034 0.000 0.807 435 P CB 0.281 31.964 31.700 -0.028 0.000 1.072 436 T N -0.845 113.678 114.554 -0.052 0.000 2.904 436 T HA -0.051 4.294 4.350 -0.007 0.000 0.267 436 T C 1.631 176.270 174.700 -0.102 0.000 1.059 436 T CA 1.092 63.149 62.100 -0.071 0.000 1.137 436 T CB -0.574 68.260 68.868 -0.056 0.000 0.879 436 T HN -0.208 nan 8.240 nan 0.000 0.467 437 V N 0.894 120.757 119.914 -0.084 0.000 2.379 437 V HA -0.083 4.032 4.120 -0.007 0.000 0.245 437 V C 2.634 178.654 176.094 -0.123 0.000 1.044 437 V CA 1.149 63.386 62.300 -0.105 0.000 1.036 437 V CB -0.568 31.225 31.823 -0.050 0.000 0.664 437 V HN 0.313 nan 8.190 nan 0.000 0.453 438 V N 0.258 120.125 119.914 -0.080 0.000 2.317 438 V HA -0.367 3.748 4.120 -0.007 0.000 0.251 438 V C 2.380 178.413 176.094 -0.102 0.000 1.065 438 V CA 2.482 64.741 62.300 -0.069 0.000 1.049 438 V CB -0.706 31.090 31.823 -0.046 0.000 0.651 438 V HN 0.633 nan 8.190 nan 0.000 0.450 439 D N -0.892 119.437 120.400 -0.118 0.000 2.104 439 D HA -0.227 4.408 4.640 -0.007 0.000 0.194 439 D C 2.248 178.407 176.300 -0.235 0.000 0.994 439 D CA 1.882 55.797 54.000 -0.142 0.000 0.830 439 D CB 0.161 40.884 40.800 -0.128 0.000 0.959 439 D HN 0.459 nan 8.370 nan 0.000 0.452 440 Q N 0.816 120.406 119.800 -0.350 0.000 2.049 440 Q HA -0.045 4.291 4.340 -0.007 0.000 0.198 440 Q C 2.293 177.825 176.000 -0.779 0.000 0.971 440 Q CA 0.988 56.385 55.803 -0.675 0.000 0.833 440 Q CB -0.483 27.769 28.738 -0.810 0.000 0.896 440 Q HN 0.355 nan 8.270 nan 0.000 0.434 441 I N 0.222 120.519 120.570 -0.455 0.000 2.194 441 I HA -0.331 3.834 4.170 -0.007 0.000 0.246 441 I C 2.648 178.747 176.117 -0.030 0.000 1.093 441 I CA 1.463 62.708 61.300 -0.091 0.000 1.355 441 I CB -0.408 37.601 38.000 0.015 0.000 1.046 441 I HN 0.235 nan 8.210 nan 0.000 0.413 442 R N 1.160 121.609 120.500 -0.086 0.000 2.081 442 R HA -0.145 4.191 4.340 -0.007 0.000 0.235 442 R C 2.302 178.577 176.300 -0.041 0.000 1.131 442 R CA 1.427 57.502 56.100 -0.043 0.000 0.960 442 R CB -0.251 30.018 30.300 -0.053 0.000 0.856 442 R HN 0.378 nan 8.270 nan 0.000 0.436 443 L N -0.827 120.322 121.223 -0.124 0.000 2.093 443 L HA -0.191 4.145 4.340 -0.007 0.000 0.208 443 L C 2.448 179.341 176.870 0.037 0.000 1.085 443 L CA 0.877 55.663 54.840 -0.091 0.000 0.755 443 L CB -0.546 41.409 42.059 -0.174 0.000 0.904 443 L HN 0.273 nan 8.230 nan 0.000 0.435 444 W N 0.573 121.871 121.300 -0.004 0.000 2.355 444 W HA -0.204 4.454 4.660 -0.004 0.000 0.309 444 W C 2.751 179.266 176.519 -0.007 0.000 1.206 444 W CA 1.181 58.523 57.345 -0.005 0.000 1.284 444 W CB -1.008 28.449 29.460 -0.005 0.000 1.145 444 W HN 0.251 nan 8.180 nan 0.000 0.502 445 Q N 1.178 121.117 119.800 0.231 0.000 2.112 445 Q HA -0.201 4.135 4.340 -0.007 0.000 0.206 445 Q C 2.078 178.128 176.000 0.083 0.000 0.987 445 Q CA 2.343 58.221 55.803 0.125 0.000 0.858 445 Q CB -0.958 27.830 28.738 0.084 0.000 0.905 445 Q HN 0.487 nan 8.270 nan 0.000 0.420 446 L N -2.652 118.614 121.223 0.070 0.000 2.591 446 L HA 0.254 4.590 4.340 -0.007 0.000 0.228 446 L C 1.366 178.267 176.870 0.052 0.000 1.133 446 L CA 0.498 55.366 54.840 0.047 0.000 0.880 446 L CB -0.204 41.871 42.059 0.026 0.000 1.033 446 L HN -0.011 nan 8.230 nan 0.000 0.450 447 E N 1.210 121.459 120.200 0.082 0.000 2.216 447 E HA -0.014 4.332 4.350 -0.007 0.000 0.192 447 E C 2.295 178.924 176.600 0.048 0.000 0.988 447 E CA 0.745 57.188 56.400 0.072 0.000 0.834 447 E CB 0.027 29.792 29.700 0.109 0.000 0.772 447 E HN 0.586 nan 8.360 nan 0.000 0.479 448 L N 1.210 122.465 121.223 0.053 0.000 2.017 448 L HA -0.199 4.137 4.340 -0.007 0.000 0.208 448 L C 1.453 178.329 176.870 0.010 0.000 1.073 448 L CA 1.246 56.101 54.840 0.025 0.000 0.745 448 L CB -0.263 41.813 42.059 0.030 0.000 0.894 448 L HN -0.000 nan 8.230 nan 0.000 0.432 449 D N -0.357 120.052 120.400 0.015 0.000 2.378 449 D HA -0.070 4.566 4.640 -0.007 0.000 0.227 449 D C 1.782 178.080 176.300 -0.004 0.000 1.012 449 D CA 0.590 54.591 54.000 0.002 0.000 0.905 449 D CB -0.015 40.789 40.800 0.006 0.000 0.895 449 D HN 0.346 nan 8.370 nan 0.000 0.532 450 R N 0.387 120.889 120.500 0.002 0.000 2.362 450 R HA 0.101 4.436 4.340 -0.007 0.000 0.227 450 R C 0.759 177.050 176.300 -0.015 0.000 0.905 450 R CA -0.127 55.972 56.100 -0.002 0.000 1.067 450 R CB 0.858 31.166 30.300 0.012 0.000 1.078 450 R HN 0.042 nan 8.270 nan 0.000 0.516 451 V N 2.212 122.113 119.914 -0.023 0.000 2.529 451 V HA 0.150 4.266 4.120 -0.007 0.000 0.292 451 V C -0.023 176.024 176.094 -0.079 0.000 1.028 451 V CA 0.010 62.286 62.300 -0.040 0.000 1.074 451 V CB 0.330 32.129 31.823 -0.040 0.000 0.958 451 V HN -0.028 nan 8.190 nan 0.000 0.481 452 I N 6.399 126.904 120.570 -0.107 0.000 2.412 452 I HA 0.546 4.712 4.170 -0.007 0.000 0.296 452 I C 0.357 176.291 176.117 -0.306 0.000 0.987 452 I CA 0.044 61.203 61.300 -0.234 0.000 1.180 452 I CB 1.605 39.461 38.000 -0.239 0.000 1.340 452 I HN 0.950 nan 8.210 nan 0.000 0.455 453 T N 3.261 117.571 114.554 -0.407 0.000 2.900 453 T HA 0.741 5.087 4.350 -0.007 0.000 0.295 453 T C -1.279 173.198 174.700 -0.373 0.000 1.044 453 T CA -0.572 61.351 62.100 -0.294 0.000 0.995 453 T CB 1.802 70.597 68.868 -0.123 0.000 1.072 453 T HN 0.298 nan 8.240 nan 0.000 0.473 454 Y N -0.052 120.243 120.300 -0.008 0.000 2.492 454 Y HA 0.535 5.079 4.550 -0.011 0.000 0.346 454 Y C 0.203 176.203 175.900 0.166 0.000 0.997 454 Y CA -1.234 56.917 58.100 0.086 0.000 1.025 454 Y CB 1.685 40.236 38.460 0.152 0.000 1.263 454 Y HN 0.689 nan 8.280 nan 0.000 0.454 455 E N 1.181 121.582 120.200 0.336 0.000 2.354 455 E HA 0.583 4.929 4.350 -0.007 0.000 0.269 455 E C 0.256 177.088 176.600 0.387 0.000 1.036 455 E CA 0.077 56.657 56.400 0.301 0.000 0.876 455 E CB 1.101 30.908 29.700 0.178 0.000 1.009 455 E HN 0.888 nan 8.360 nan 0.000 0.416 456 G N 1.063 110.090 108.800 0.379 0.000 2.452 456 G HA2 0.242 4.198 3.960 -0.007 0.000 0.224 456 G HA3 0.242 4.198 3.960 -0.007 0.000 0.224 456 G C -1.254 173.495 174.900 -0.253 0.000 1.208 456 G CA -0.673 44.426 45.100 -0.002 0.000 0.946 456 G HN 0.384 nan 8.290 nan 0.000 0.481 457 S N -0.505 114.721 115.700 -0.789 0.000 2.571 457 S HA 0.624 5.090 4.470 -0.007 0.000 0.284 457 S C -1.116 173.223 174.600 -0.435 0.000 1.128 457 S CA -0.408 57.548 58.200 -0.407 0.000 0.970 457 S CB 1.824 64.953 63.200 -0.118 0.000 1.039 457 S HN 0.841 nan 8.310 nan 0.000 0.485 458 L N 3.636 124.819 121.223 -0.065 0.000 2.292 458 L HA 0.550 4.886 4.340 -0.007 0.000 0.284 458 L C -1.635 175.191 176.870 -0.073 0.000 1.065 458 L CA -0.080 54.845 54.840 0.141 0.000 0.806 458 L CB 0.200 42.406 42.059 0.244 0.000 1.175 458 L HN 0.612 nan 8.230 nan 0.000 0.431 459 Y N 3.616 123.768 120.300 -0.246 0.000 2.341 459 Y HA 0.677 5.226 4.550 -0.001 0.000 0.337 459 Y C 0.458 176.260 175.900 -0.163 0.000 1.014 459 Y CA -0.065 57.823 58.100 -0.354 0.000 1.111 459 Y CB 1.857 39.832 38.460 -0.810 0.000 1.194 459 Y HN 0.759 nan 8.280 nan 0.000 0.462 460 S N -0.264 115.362 115.700 -0.123 0.000 2.752 460 S HA 0.477 4.943 4.470 -0.007 0.000 0.284 460 S C -1.271 173.187 174.600 -0.235 0.000 1.189 460 S CA -1.092 57.096 58.200 -0.019 0.000 0.835 460 S CB 1.587 64.789 63.200 0.004 0.000 1.192 460 S HN 0.566 nan 8.310 nan 0.000 0.506 461 D N -0.143 120.219 120.400 -0.062 0.000 2.697 461 D HA -0.119 4.517 4.640 -0.007 0.000 0.238 461 D C -1.057 175.161 176.300 -0.137 0.000 1.152 461 D CA 0.956 54.908 54.000 -0.080 0.000 0.666 461 D CB -1.909 38.821 40.800 -0.116 0.000 1.037 461 D HN 0.428 nan 8.370 nan 0.000 0.423 462 F N 0.518 120.506 119.950 0.062 0.000 2.443 462 F HA 0.140 4.663 4.527 -0.006 0.000 0.353 462 F C 2.075 177.916 175.800 0.068 0.000 1.101 462 F CA -0.481 57.579 58.000 0.101 0.000 1.226 462 F CB 0.736 39.845 39.000 0.181 0.000 1.140 462 F HN -0.193 nan 8.300 nan 0.000 0.557 463 E N 0.685 121.023 120.200 0.229 0.000 2.114 463 E HA -0.162 4.184 4.350 -0.007 0.000 0.199 463 E C 0.396 177.090 176.600 0.157 0.000 1.008 463 E CA 1.288 57.778 56.400 0.149 0.000 0.810 463 E CB -0.050 29.725 29.700 0.125 0.000 0.739 463 E HN 0.502 nan 8.360 nan 0.000 0.456 464 T N -1.209 113.474 114.554 0.216 0.000 3.032 464 T HA 0.133 4.479 4.350 -0.007 0.000 0.312 464 T C 0.617 175.417 174.700 0.167 0.000 1.078 464 T CA -0.050 62.145 62.100 0.157 0.000 1.028 464 T CB 1.784 70.735 68.868 0.138 0.000 1.091 464 T HN -0.058 nan 8.240 nan 0.000 0.457 465 S N 2.633 118.404 115.700 0.119 0.000 2.365 465 S HA -0.209 4.257 4.470 -0.007 0.000 0.225 465 S C 1.797 176.471 174.600 0.124 0.000 1.039 465 S CA 2.228 60.506 58.200 0.131 0.000 1.033 465 S CB -0.173 63.079 63.200 0.087 0.000 0.887 465 S HN 0.704 nan 8.310 nan 0.000 0.447 466 Q N 1.067 120.916 119.800 0.082 0.000 2.029 466 Q HA -0.200 4.136 4.340 -0.007 0.000 0.209 466 Q C 2.159 178.182 176.000 0.038 0.000 0.999 466 Q CA 2.494 58.327 55.803 0.049 0.000 0.857 466 Q CB -0.497 28.269 28.738 0.046 0.000 0.926 466 Q HN 0.752 nan 8.270 nan 0.000 0.415 467 E N -0.525 119.732 120.200 0.094 0.000 2.085 467 E HA -0.246 4.099 4.350 -0.007 0.000 0.194 467 E C 1.860 178.419 176.600 -0.068 0.000 0.994 467 E CA 1.274 57.747 56.400 0.121 0.000 0.801 467 E CB -0.470 29.419 29.700 0.315 0.000 0.743 467 E HN 0.433 nan 8.360 nan 0.000 0.453 468 Y N 2.376 122.447 120.300 -0.381 0.000 2.114 468 Y HA -0.249 4.296 4.550 -0.008 0.000 0.282 468 Y C 1.796 177.466 175.900 -0.383 0.000 1.165 468 Y CA 1.703 59.312 58.100 -0.819 0.000 1.148 468 Y CB -0.241 37.831 38.460 -0.646 0.000 0.972 468 Y HN -0.039 nan 8.280 nan 0.000 0.504 469 N N 0.360 118.773 118.700 -0.478 0.000 2.270 469 N HA -0.141 4.595 4.740 -0.007 0.000 0.181 469 N C 1.841 177.130 175.510 -0.368 0.000 1.016 469 N CA 1.289 54.038 53.050 -0.501 0.000 0.870 469 N CB -0.276 38.083 38.487 -0.213 0.000 0.979 469 N HN 0.446 nan 8.380 nan 0.000 0.431 470 L N 1.151 122.249 121.223 -0.208 0.000 2.005 470 L HA -0.043 4.293 4.340 -0.007 0.000 0.207 470 L C 2.036 178.839 176.870 -0.111 0.000 1.072 470 L CA 1.332 56.124 54.840 -0.080 0.000 0.744 470 L CB -0.704 41.389 42.059 0.056 0.000 0.895 470 L HN 0.043 nan 8.230 nan 0.000 0.433 471 L N -0.211 120.950 121.223 -0.104 0.000 2.083 471 L HA -0.154 4.182 4.340 -0.007 0.000 0.209 471 L C 2.773 179.328 176.870 -0.524 0.000 1.083 471 L CA 2.107 56.892 54.840 -0.093 0.000 0.752 471 L CB -1.352 40.823 42.059 0.194 0.000 0.899 471 L HN 0.676 nan 8.230 nan 0.000 0.433 472 S N -1.195 113.970 115.700 -0.892 0.000 2.436 472 S HA -0.155 4.310 4.470 -0.007 0.000 0.228 472 S C 1.978 176.161 174.600 -0.695 0.000 1.014 472 S CA 0.661 58.136 58.200 -1.210 0.000 0.950 472 S CB 0.017 62.377 63.200 -1.400 0.000 0.784 472 S HN 0.152 nan 8.310 nan 0.000 0.504 473 K N 0.927 121.026 120.400 -0.502 0.000 2.103 473 K HA 0.009 4.325 4.320 -0.007 0.000 0.204 473 K C 1.829 178.241 176.600 -0.313 0.000 1.052 473 K CA 1.152 57.231 56.287 -0.347 0.000 0.945 473 K CB -0.978 31.373 32.500 -0.248 0.000 0.722 473 K HN 0.514 nan 8.250 nan 0.000 0.443 474 Y N 0.416 120.431 120.300 -0.476 0.000 2.181 474 Y HA -0.141 4.404 4.550 -0.009 0.000 0.288 474 Y C 1.865 177.488 175.900 -0.462 0.000 1.146 474 Y CA 1.766 59.519 58.100 -0.578 0.000 1.164 474 Y CB -0.650 37.206 38.460 -1.007 0.000 0.982 474 Y HN 0.097 nan 8.280 nan 0.000 0.515 475 A N -0.013 122.487 122.820 -0.532 0.000 1.933 475 A HA -0.238 4.078 4.320 -0.007 0.000 0.218 475 A C 2.152 179.479 177.584 -0.429 0.000 1.175 475 A CA 1.830 53.564 52.037 -0.506 0.000 0.628 475 A CB -0.846 17.876 19.000 -0.462 0.000 0.814 475 A HN 0.626 nan 8.150 nan 0.000 0.444 476 Q N 0.517 120.082 119.800 -0.392 0.000 2.046 476 Q HA -0.179 4.156 4.340 -0.007 0.000 0.200 476 Q C 1.242 177.072 176.000 -0.282 0.000 0.975 476 Q CA 2.148 57.776 55.803 -0.292 0.000 0.836 476 Q CB -0.435 28.146 28.738 -0.260 0.000 0.896 476 Q HN 0.535 nan 8.270 nan 0.000 0.428 477 D N 0.718 120.923 120.400 -0.325 0.000 2.158 477 D HA -0.171 4.465 4.640 -0.007 0.000 0.197 477 D C 1.740 177.848 176.300 -0.320 0.000 0.995 477 D CA 1.848 55.673 54.000 -0.292 0.000 0.846 477 D CB -0.315 40.315 40.800 -0.282 0.000 0.941 477 D HN 0.724 nan 8.370 nan 0.000 0.456 478 I N -3.948 116.344 120.570 -0.464 0.000 3.793 478 I HA 0.350 4.516 4.170 -0.007 0.000 0.315 478 I C 1.067 177.033 176.117 -0.252 0.000 1.275 478 I CA 0.333 61.402 61.300 -0.384 0.000 1.214 478 I CB 0.003 37.681 38.000 -0.536 0.000 1.018 478 I HN -0.021 nan 8.210 nan 0.000 0.439 479 G N 2.355 111.016 108.800 -0.231 0.000 2.212 479 G HA2 -0.231 3.724 3.960 -0.007 0.000 0.255 479 G HA3 -0.231 3.724 3.960 -0.007 0.000 0.255 479 G C 0.485 175.316 174.900 -0.116 0.000 1.062 479 G CA 0.339 45.352 45.100 -0.146 0.000 0.815 479 G HN 0.982 nan 8.290 nan 0.000 0.497 480 V N -2.963 116.861 119.914 -0.151 0.000 3.253 480 V HA 0.721 4.837 4.120 -0.007 0.000 0.320 480 V C 0.633 176.679 176.094 -0.080 0.000 1.442 480 V CA 0.207 62.449 62.300 -0.096 0.000 1.097 480 V CB 0.503 32.268 31.823 -0.097 0.000 1.008 480 V HN 0.707 nan 8.190 nan 0.000 0.463 481 L N 1.054 122.211 121.223 -0.111 0.000 2.292 481 L HA 0.553 4.889 4.340 -0.007 0.000 0.284 481 L C 0.587 177.456 176.870 -0.002 0.000 1.065 481 L CA 0.140 54.938 54.840 -0.071 0.000 0.806 481 L CB 1.417 43.367 42.059 -0.182 0.000 1.175 481 L HN 0.192 nan 8.230 nan 0.000 0.431 482 L N 3.877 125.163 121.223 0.104 0.000 2.642 482 L HA 0.343 4.678 4.340 -0.007 0.000 0.233 482 L C -0.628 176.373 176.870 0.219 0.000 1.077 482 L CA -0.327 54.542 54.840 0.048 0.000 0.879 482 L CB 0.290 42.281 42.059 -0.113 0.000 1.151 482 L HN 0.674 nan 8.230 nan 0.000 0.495 483 W N 1.659 123.012 121.300 0.089 0.000 3.464 483 W HA 0.409 5.068 4.660 -0.001 0.000 0.292 483 W C -1.840 174.803 176.519 0.207 0.000 1.262 483 W CA -1.110 56.299 57.345 0.108 0.000 1.202 483 W CB 1.006 30.515 29.460 0.082 0.000 1.334 483 W HN -0.127 nan 8.180 nan 0.000 0.561 484 K N 3.261 123.073 120.400 -0.979 0.000 2.551 484 K HA 0.639 4.955 4.320 -0.007 0.000 0.269 484 K C -2.186 173.687 176.600 -1.210 0.000 0.949 484 K CA -0.866 54.893 56.287 -0.880 0.000 0.849 484 K CB 2.398 34.739 32.500 -0.265 0.000 1.411 484 K HN 0.254 nan 8.250 nan 0.000 0.432 485 D N 1.151 121.088 120.400 -0.772 0.000 2.575 485 D HA 0.234 4.869 4.640 -0.007 0.000 0.250 485 D C -0.345 175.858 176.300 -0.161 0.000 1.279 485 D CA -0.396 53.370 54.000 -0.388 0.000 0.925 485 D CB 1.804 42.450 40.800 -0.257 0.000 1.261 485 D HN 0.557 nan 8.370 nan 0.000 0.567 486 D N 2.345 122.709 120.400 -0.060 0.000 2.144 486 D HA -0.136 4.500 4.640 -0.007 0.000 0.199 486 D C 1.412 177.619 176.300 -0.156 0.000 0.984 486 D CA 0.959 54.939 54.000 -0.033 0.000 0.834 486 D CB 0.374 41.205 40.800 0.051 0.000 0.955 486 D HN 0.291 nan 8.370 nan 0.000 0.465 487 K N 0.534 120.880 120.400 -0.090 0.000 2.097 487 K HA -0.008 4.308 4.320 -0.007 0.000 0.205 487 K C 1.660 178.214 176.600 -0.078 0.000 1.050 487 K CA 0.981 57.232 56.287 -0.061 0.000 0.938 487 K CB 0.137 32.628 32.500 -0.014 0.000 0.718 487 K HN -0.023 nan 8.250 nan 0.000 0.442 488 K N -0.030 120.317 120.400 -0.088 0.000 2.367 488 K HA 0.148 4.464 4.320 -0.007 0.000 0.194 488 K C -0.595 175.920 176.600 -0.141 0.000 1.027 488 K CA 0.025 56.285 56.287 -0.046 0.000 1.075 488 K CB 0.460 32.998 32.500 0.062 0.000 0.845 488 K HN -0.038 nan 8.250 nan 0.000 0.529 489 K N 1.630 121.783 120.400 -0.411 0.000 3.451 489 K HA -0.236 4.080 4.320 -0.007 0.000 0.273 489 K C -1.047 175.371 176.600 -0.304 0.000 0.944 489 K CA 0.903 56.663 56.287 -0.879 0.000 0.734 489 K CB -1.215 30.977 32.500 -0.512 0.000 1.437 489 K HN 0.170 nan 8.250 nan 0.000 0.454 490 K N 0.433 120.794 120.400 -0.065 0.000 2.477 490 K HA 0.679 4.995 4.320 -0.007 0.000 0.255 490 K C -0.570 176.288 176.600 0.430 0.000 0.952 490 K CA -0.953 55.500 56.287 0.276 0.000 0.826 490 K CB 1.475 34.185 32.500 0.349 0.000 1.331 490 K HN 0.140 nan 8.250 nan 0.000 0.437 491 F N -0.964 119.279 119.950 0.489 0.000 2.668 491 F HA 0.640 5.166 4.527 -0.001 0.000 0.309 491 F C -1.649 174.497 175.800 0.576 0.000 1.117 491 F CA -1.336 56.906 58.000 0.403 0.000 0.951 491 F CB 0.927 40.031 39.000 0.174 0.000 1.323 491 F HN 0.383 nan 8.300 nan 0.000 0.451 492 F N 3.569 123.925 119.950 0.677 0.000 2.520 492 F HA 0.811 5.328 4.527 -0.016 0.000 0.322 492 F C -0.864 175.163 175.800 0.378 0.000 1.103 492 F CA -1.331 56.946 58.000 0.461 0.000 0.926 492 F CB 1.559 40.773 39.000 0.357 0.000 1.154 492 F HN 0.668 nan 8.300 nan 0.000 0.453 493 I N 2.023 122.514 120.570 -0.131 0.000 2.785 493 I HA 0.637 4.803 4.170 -0.007 0.000 0.302 493 I C -0.477 175.551 176.117 -0.148 0.000 1.069 493 I CA -0.857 60.428 61.300 -0.026 0.000 1.045 493 I CB 2.067 40.087 38.000 0.033 0.000 1.236 493 I HN 0.569 nan 8.210 nan 0.000 0.429 494 S N 3.420 119.127 115.700 0.013 0.000 2.572 494 S HA 0.138 4.603 4.470 -0.007 0.000 0.279 494 S C 1.001 175.626 174.600 0.041 0.000 1.341 494 S CA -0.186 58.063 58.200 0.080 0.000 1.043 494 S CB 1.153 64.421 63.200 0.112 0.000 0.887 494 S HN 0.981 nan 8.310 nan 0.000 0.516 495 K N 1.694 122.141 120.400 0.078 0.000 2.089 495 K HA -0.261 4.055 4.320 -0.007 0.000 0.210 495 K C 1.876 178.512 176.600 0.060 0.000 1.048 495 K CA 2.174 58.500 56.287 0.065 0.000 0.926 495 K CB -0.358 32.197 32.500 0.092 0.000 0.714 495 K HN 0.860 nan 8.250 nan 0.000 0.448 496 E N -1.127 119.112 120.200 0.065 0.000 2.118 496 E HA -0.163 4.182 4.350 -0.007 0.000 0.195 496 E C 1.704 178.328 176.600 0.040 0.000 0.992 496 E CA 1.241 57.671 56.400 0.051 0.000 0.804 496 E CB -0.116 29.614 29.700 0.050 0.000 0.741 496 E HN 0.572 nan 8.360 nan 0.000 0.458 497 G N -0.238 108.580 108.800 0.031 0.000 3.042 497 G HA2 -0.104 3.852 3.960 -0.007 0.000 0.212 497 G HA3 -0.104 3.852 3.960 -0.007 0.000 0.212 497 G C 0.988 175.918 174.900 0.049 0.000 1.166 497 G CA -0.047 45.064 45.100 0.019 0.000 0.767 497 G HN 0.180 nan 8.290 nan 0.000 0.546 498 N N 1.158 119.899 118.700 0.068 0.000 2.021 498 N HA -0.257 4.478 4.740 -0.007 0.000 0.198 498 N C 2.682 178.273 175.510 0.134 0.000 1.041 498 N CA 2.088 55.208 53.050 0.115 0.000 0.862 498 N CB 0.005 38.554 38.487 0.104 0.000 1.048 498 N HN 0.371 nan 8.380 nan 0.000 0.427 499 S N 0.140 115.902 115.700 0.105 0.000 2.383 499 S HA -0.214 4.251 4.470 -0.007 0.000 0.229 499 S C 1.782 176.459 174.600 0.129 0.000 1.030 499 S CA 1.137 59.401 58.200 0.107 0.000 1.002 499 S CB -0.462 62.785 63.200 0.079 0.000 0.829 499 S HN 0.402 nan 8.310 nan 0.000 0.467 500 Q N 0.494 120.374 119.800 0.133 0.000 2.124 500 Q HA 0.001 4.337 4.340 -0.007 0.000 0.202 500 Q C 2.391 178.561 176.000 0.284 0.000 0.977 500 Q CA 1.573 57.492 55.803 0.193 0.000 0.850 500 Q CB -0.435 28.407 28.738 0.174 0.000 0.901 500 Q HN 0.510 nan 8.270 nan 0.000 0.429 501 V N 0.979 121.033 119.914 0.233 0.000 2.427 501 V HA -0.220 3.895 4.120 -0.007 0.000 0.248 501 V C 2.135 178.379 176.094 0.250 0.000 1.051 501 V CA 1.299 63.746 62.300 0.244 0.000 1.048 501 V CB -0.403 31.462 31.823 0.071 0.000 0.666 501 V HN 0.382 nan 8.190 nan 0.000 0.456 502 L N 0.056 121.420 121.223 0.235 0.000 2.056 502 L HA -0.187 4.149 4.340 -0.007 0.000 0.207 502 L C 2.527 179.491 176.870 0.158 0.000 1.078 502 L CA 2.260 57.232 54.840 0.221 0.000 0.749 502 L CB -0.682 41.484 42.059 0.179 0.000 0.901 502 L HN 0.511 nan 8.230 nan 0.000 0.433 503 D N -0.005 120.480 120.400 0.142 0.000 2.097 503 D HA -0.277 4.359 4.640 -0.007 0.000 0.195 503 D C 2.183 178.517 176.300 0.056 0.000 0.989 503 D CA 1.276 55.330 54.000 0.090 0.000 0.827 503 D CB -0.052 40.800 40.800 0.087 0.000 0.966 503 D HN 0.215 nan 8.370 nan 0.000 0.456 504 F N 1.696 121.599 119.950 -0.078 0.000 2.095 504 F HA -0.187 4.335 4.527 -0.009 0.000 0.298 504 F C 2.412 178.136 175.800 -0.128 0.000 1.104 504 F CA 2.025 59.886 58.000 -0.232 0.000 1.232 504 F CB -0.478 38.156 39.000 -0.610 0.000 0.987 504 F HN 0.039 nan 8.300 nan 0.000 0.475 505 A N -0.029 122.875 122.820 0.140 0.000 1.892 505 A HA -0.287 4.029 4.320 -0.007 0.000 0.218 505 A C 2.131 179.710 177.584 -0.008 0.000 1.188 505 A CA 2.241 54.345 52.037 0.112 0.000 0.631 505 A CB -0.753 18.386 19.000 0.231 0.000 0.822 505 A HN 0.397 nan 8.150 nan 0.000 0.447 506 K N -0.160 120.233 120.400 -0.012 0.000 2.097 506 K HA -0.044 4.272 4.320 -0.007 0.000 0.206 506 K C 1.179 177.714 176.600 -0.109 0.000 1.049 506 K CA 0.943 57.206 56.287 -0.040 0.000 0.933 506 K CB -0.084 32.406 32.500 -0.017 0.000 0.717 506 K HN 0.576 nan 8.250 nan 0.000 0.442 507 R N 0.000 120.382 120.500 -0.196 0.000 0.000 507 R HA 0.000 4.336 4.340 -0.007 0.000 0.000 507 R CA 0.000 55.945 56.100 -0.259 0.000 0.000 507 R CB 0.000 30.129 30.300 -0.285 0.000 0.000 507 R HN 0.000 nan 8.270 nan 0.000 0.000