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 1ifr_1_A DATA FIRST_RESID 432 DATA SEQUENCE GSHRTSGRVA VEEVDEEGKF VRLRNKSNED QSMGNWQIKR QNGDDPLLTY DATA SEQUENCE RFPPKFTLKA GQVVTIWAAG AGATHSPPTD LVWKAQNTWG CGNSLRTALI DATA SEQUENCE NSTGEEVAMR KLV 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 432 G HA2 0.000 nan 3.960 nan 0.000 0.244 432 G HA3 0.000 4.025 3.960 0.108 0.000 0.244 432 G C 0.000 174.972 174.900 0.120 0.000 0.946 432 G CA 0.000 45.127 45.100 0.045 0.000 0.502 433 S N 0.587 116.337 115.700 0.084 0.000 2.585 433 S HA 0.649 5.184 4.470 0.108 0.000 0.273 433 S C -0.096 174.588 174.600 0.140 0.000 1.339 433 S CA -0.152 58.091 58.200 0.071 0.000 1.028 433 S CB 0.404 63.609 63.200 0.007 0.000 0.906 433 S HN 0.977 nan 8.310 nan 0.000 0.528 434 H N 0.013 119.075 119.070 -0.012 0.000 3.003 434 H HA 0.629 5.248 4.556 0.105 0.000 0.327 434 H C -1.285 174.039 175.328 -0.007 0.000 1.353 434 H CA -1.076 54.965 56.048 -0.011 0.000 1.142 434 H CB 1.280 31.035 29.762 -0.012 0.000 1.864 434 H HN 0.564 nan 8.280 nan 0.000 0.529 435 R N 1.242 121.777 120.500 0.058 0.000 2.566 435 R HA 0.416 4.820 4.340 0.108 0.000 0.271 435 R C -1.855 174.492 176.300 0.079 0.000 1.071 435 R CA -0.309 55.796 56.100 0.008 0.000 0.915 435 R CB 2.105 32.392 30.300 -0.022 0.000 1.228 435 R HN 0.918 nan 8.270 nan 0.000 0.449 436 T N 2.363 116.962 114.554 0.075 0.000 3.031 436 T HA 0.311 4.725 4.350 0.108 0.000 0.305 436 T C -0.935 173.795 174.700 0.050 0.000 0.985 436 T CA -0.609 61.535 62.100 0.075 0.000 1.008 436 T CB 1.153 70.078 68.868 0.094 0.000 1.005 436 T HN 0.551 nan 8.240 nan 0.000 0.444 437 S N 2.068 117.793 115.700 0.041 0.000 2.478 437 S HA 0.916 5.451 4.470 0.108 0.000 0.312 437 S C 0.546 175.175 174.600 0.048 0.000 1.094 437 S CA -0.003 58.215 58.200 0.030 0.000 1.081 437 S CB 1.354 64.560 63.200 0.010 0.000 1.007 437 S HN 1.531 nan 8.310 nan 0.000 0.475 438 G N 3.501 112.330 108.800 0.049 0.000 2.512 438 G HA2 -0.185 3.839 3.960 0.108 0.000 0.210 438 G HA3 -0.185 3.839 3.960 0.108 0.000 0.210 438 G C 0.225 175.166 174.900 0.068 0.000 1.295 438 G CA -0.234 44.907 45.100 0.067 0.000 0.934 438 G HN 0.742 nan 8.290 nan 0.000 0.554 439 R N -0.869 119.679 120.500 0.080 0.000 2.127 439 R HA 0.255 4.660 4.340 0.108 0.000 0.217 439 R C 0.799 177.130 176.300 0.052 0.000 1.074 439 R CA 1.260 57.391 56.100 0.052 0.000 0.991 439 R CB 0.051 30.368 30.300 0.027 0.000 0.895 439 R HN 0.322 nan 8.270 nan 0.000 0.450 440 V N 1.200 121.170 119.914 0.093 0.000 2.398 440 V HA 0.551 4.735 4.120 0.108 0.000 0.286 440 V C -0.100 176.055 176.094 0.101 0.000 1.026 440 V CA -0.899 61.454 62.300 0.088 0.000 0.868 440 V CB 1.423 33.305 31.823 0.098 0.000 0.982 440 V HN 0.203 nan 8.190 nan 0.000 0.443 441 A N 4.014 126.874 122.820 0.067 0.000 2.330 441 A HA 0.833 5.218 4.320 0.108 0.000 0.329 441 A C -0.580 177.029 177.584 0.043 0.000 1.135 441 A CA -0.632 51.439 52.037 0.057 0.000 0.817 441 A CB 1.700 20.720 19.000 0.033 0.000 1.269 441 A HN 0.645 nan 8.150 nan 0.000 0.469 442 V N 2.237 122.169 119.914 0.031 0.000 2.339 442 V HA 0.109 4.293 4.120 0.108 0.000 0.261 442 V C 1.228 177.299 176.094 -0.039 0.000 1.058 442 V CA 0.272 62.570 62.300 -0.004 0.000 0.897 442 V CB 0.161 31.976 31.823 -0.013 0.000 1.052 442 V HN 1.168 nan 8.190 nan 0.000 0.480 443 E N 3.685 123.859 120.200 -0.043 0.000 2.107 443 E HA -0.041 4.374 4.350 0.108 0.000 0.191 443 E C 0.789 177.349 176.600 -0.067 0.000 0.982 443 E CA 0.761 57.124 56.400 -0.061 0.000 0.809 443 E CB 0.500 30.176 29.700 -0.041 0.000 0.756 443 E HN 0.802 nan 8.360 nan 0.000 0.459 444 E N -0.672 119.496 120.200 -0.053 0.000 2.335 444 E HA 0.290 4.704 4.350 0.108 0.000 0.280 444 E C -1.893 174.622 176.600 -0.142 0.000 0.918 444 E CA -0.602 55.767 56.400 -0.053 0.000 0.765 444 E CB 2.188 31.919 29.700 0.052 0.000 1.218 444 E HN -0.092 nan 8.360 nan 0.000 0.425 445 V N 3.600 123.381 119.914 -0.222 0.000 2.350 445 V HA 0.174 4.359 4.120 0.108 0.000 0.285 445 V C -0.503 175.326 176.094 -0.442 0.000 1.014 445 V CA -0.802 61.278 62.300 -0.365 0.000 0.831 445 V CB 1.386 33.050 31.823 -0.265 0.000 1.000 445 V HN 0.743 nan 8.190 nan 0.000 0.433 446 D N 3.521 123.446 120.400 -0.791 0.000 2.401 446 D HA 0.045 4.750 4.640 0.108 0.000 0.254 446 D C 1.217 177.293 176.300 -0.374 0.000 1.192 446 D CA 0.361 53.899 54.000 -0.770 0.000 0.885 446 D CB 1.089 41.065 40.800 -1.374 0.000 1.147 446 D HN 0.638 nan 8.370 nan 0.000 0.478 447 E N 2.386 122.452 120.200 -0.222 0.000 2.268 447 E HA -0.148 4.267 4.350 0.108 0.000 0.195 447 E C 0.806 177.359 176.600 -0.078 0.000 0.995 447 E CA 0.718 57.047 56.400 -0.118 0.000 0.836 447 E CB 0.207 29.863 29.700 -0.072 0.000 0.763 447 E HN 0.660 nan 8.360 nan 0.000 0.491 448 E N -0.303 119.846 120.200 -0.085 0.000 2.502 448 E HA 0.031 4.446 4.350 0.108 0.000 0.194 448 E C 0.912 177.515 176.600 0.005 0.000 1.062 448 E CA 0.224 56.612 56.400 -0.020 0.000 0.867 448 E CB 0.368 30.078 29.700 0.017 0.000 0.888 448 E HN 0.333 nan 8.360 nan 0.000 0.510 449 G N 2.246 111.025 108.800 -0.034 0.000 2.168 449 G HA2 -0.363 3.661 3.960 0.108 0.000 0.257 449 G HA3 -0.363 3.661 3.960 0.108 0.000 0.257 449 G C 0.852 175.875 174.900 0.205 0.000 0.997 449 G CA 0.901 46.050 45.100 0.081 0.000 0.708 449 G HN 0.286 nan 8.290 nan 0.000 0.520 450 K N -1.214 119.259 120.400 0.120 0.000 2.243 450 K HA 0.352 4.737 4.320 0.108 0.000 0.201 450 K C 0.799 177.690 176.600 0.485 0.000 1.051 450 K CA 1.250 57.748 56.287 0.352 0.000 0.970 450 K CB 0.202 32.975 32.500 0.455 0.000 0.755 450 K HN 0.817 nan 8.250 nan 0.000 0.465 451 F N -2.838 117.135 119.950 0.038 0.000 2.741 451 F HA 0.552 5.123 4.527 0.073 0.000 0.313 451 F C -1.502 173.911 175.800 -0.646 0.000 1.153 451 F CA -1.513 56.301 58.000 -0.309 0.000 0.931 451 F CB 1.075 39.507 39.000 -0.947 0.000 1.335 451 F HN -0.429 nan 8.300 nan 0.000 0.460 452 V N 1.945 121.596 119.914 -0.438 0.000 2.623 452 V HA 0.577 4.762 4.120 0.108 0.000 0.304 452 V C -0.875 175.111 176.094 -0.180 0.000 1.054 452 V CA -0.690 61.288 62.300 -0.536 0.000 0.882 452 V CB 1.839 33.047 31.823 -1.025 0.000 1.002 452 V HN 0.913 nan 8.190 nan 0.000 0.424 453 R N 4.774 125.243 120.500 -0.053 0.000 2.445 453 R HA 0.783 5.187 4.340 0.108 0.000 0.308 453 R C -1.503 174.773 176.300 -0.040 0.000 0.961 453 R CA -0.550 55.513 56.100 -0.062 0.000 0.862 453 R CB 1.240 31.503 30.300 -0.062 0.000 1.144 453 R HN 0.693 nan 8.270 nan 0.000 0.447 454 L N 3.416 124.638 121.223 -0.002 0.000 2.322 454 L HA 0.658 5.062 4.340 0.108 0.000 0.269 454 L C -0.133 176.755 176.870 0.030 0.000 1.012 454 L CA -1.088 53.775 54.840 0.037 0.000 0.815 454 L CB 1.928 44.054 42.059 0.112 0.000 1.295 454 L HN 0.579 nan 8.230 nan 0.000 0.438 455 R N 1.263 121.778 120.500 0.025 0.000 2.574 455 R HA 0.259 4.663 4.340 0.108 0.000 0.288 455 R C -1.074 175.234 176.300 0.014 0.000 1.004 455 R CA -0.688 55.420 56.100 0.014 0.000 0.895 455 R CB 1.528 31.826 30.300 -0.002 0.000 1.191 455 R HN 0.598 nan 8.270 nan 0.000 0.444 456 N N 3.675 122.376 118.700 0.003 0.000 2.439 456 N HA 0.062 4.867 4.740 0.108 0.000 0.243 456 N C -0.362 175.145 175.510 -0.005 0.000 1.088 456 N CA 0.146 53.191 53.050 -0.008 0.000 0.940 456 N CB 1.041 39.508 38.487 -0.033 0.000 1.180 456 N HN 0.606 nan 8.380 nan 0.000 0.505 457 K N 0.697 121.099 120.400 0.004 0.000 2.444 457 K HA 0.023 4.407 4.320 0.108 0.000 0.193 457 K C 0.762 177.363 176.600 0.001 0.000 1.024 457 K CA -0.079 56.209 56.287 0.002 0.000 1.077 457 K CB 0.160 32.665 32.500 0.009 0.000 0.833 457 K HN 0.572 nan 8.250 nan 0.000 0.517 458 S N 1.112 116.811 115.700 -0.001 0.000 2.738 458 S HA 0.110 4.644 4.470 0.108 0.000 0.284 458 S C 0.674 175.267 174.600 -0.011 0.000 1.146 458 S CA -0.791 57.407 58.200 -0.003 0.000 0.997 458 S CB 0.824 64.024 63.200 -0.000 0.000 1.081 458 S HN 0.254 nan 8.310 nan 0.000 0.553 459 N N -0.249 118.445 118.700 -0.011 0.000 2.276 459 N HA 0.151 4.955 4.740 0.108 0.000 0.212 459 N C -0.630 174.868 175.510 -0.021 0.000 1.127 459 N CA -0.284 52.757 53.050 -0.015 0.000 0.834 459 N CB -0.178 38.302 38.487 -0.011 0.000 1.014 459 N HN 0.732 nan 8.380 nan 0.000 0.491 460 E N 0.194 120.380 120.200 -0.024 0.000 2.266 460 E HA 0.258 4.673 4.350 0.108 0.000 0.268 460 E C -1.239 175.331 176.600 -0.049 0.000 0.879 460 E CA -0.875 55.506 56.400 -0.032 0.000 0.762 460 E CB 1.402 31.089 29.700 -0.022 0.000 1.199 460 E HN 0.089 nan 8.360 nan 0.000 0.422 461 D N 1.714 122.075 120.400 -0.065 0.000 2.382 461 D HA 0.071 4.775 4.640 0.108 0.000 0.240 461 D C -0.331 175.901 176.300 -0.113 0.000 1.146 461 D CA 0.201 54.142 54.000 -0.099 0.000 0.897 461 D CB 0.847 41.581 40.800 -0.110 0.000 1.197 461 D HN 0.175 nan 8.370 nan 0.000 0.432 462 Q N 0.492 120.190 119.800 -0.170 0.000 2.310 462 Q HA 0.304 4.708 4.340 0.108 0.000 0.270 462 Q C -1.027 174.771 176.000 -0.336 0.000 1.025 462 Q CA -0.617 55.055 55.803 -0.219 0.000 0.772 462 Q CB 1.574 30.166 28.738 -0.243 0.000 1.253 462 Q HN 0.254 nan 8.270 nan 0.000 0.450 463 S N 4.251 119.776 115.700 -0.292 0.000 2.528 463 S HA 0.374 4.909 4.470 0.108 0.000 0.277 463 S C 0.177 174.378 174.600 -0.666 0.000 1.297 463 S CA -0.120 57.887 58.200 -0.320 0.000 1.052 463 S CB 0.196 63.310 63.200 -0.143 0.000 0.917 463 S HN 0.846 nan 8.310 nan 0.000 0.492 464 M N 4.245 123.411 119.600 -0.724 0.000 2.504 464 M HA 0.262 4.807 4.480 0.108 0.000 0.370 464 M C 0.919 176.908 176.300 -0.517 0.000 1.110 464 M CA -0.404 54.085 55.300 -1.352 0.000 0.938 464 M CB 0.614 32.437 32.600 -1.294 0.000 1.460 464 M HN 0.737 nan 8.290 nan 0.000 0.535 465 G N 0.686 109.406 108.800 -0.135 0.000 2.305 465 G HA2 0.085 4.110 3.960 0.108 0.000 0.243 465 G HA3 0.085 4.110 3.960 0.108 0.000 0.243 465 G C 0.315 175.348 174.900 0.221 0.000 1.288 465 G CA 0.281 45.439 45.100 0.097 0.000 0.901 465 G HN 0.799 nan 8.290 nan 0.000 0.516 466 N N -0.037 118.805 118.700 0.236 0.000 2.863 466 N HA -0.160 4.644 4.740 0.108 0.000 0.245 466 N C 0.036 175.747 175.510 0.334 0.000 1.001 466 N CA 0.771 53.960 53.050 0.232 0.000 0.901 466 N CB -0.694 37.894 38.487 0.169 0.000 1.124 466 N HN 0.556 nan 8.380 nan 0.000 0.582 467 W N 1.816 123.154 121.300 0.064 0.000 2.030 467 W HA 0.336 5.023 4.660 0.045 0.000 0.360 467 W C 0.998 177.652 176.519 0.226 0.000 1.370 467 W CA 0.105 57.484 57.345 0.057 0.000 1.433 467 W CB 0.160 29.530 29.460 -0.150 0.000 1.204 467 W HN 0.126 nan 8.180 nan 0.000 0.649 468 Q N -0.294 119.763 119.800 0.429 0.000 2.590 468 Q HA 0.738 5.142 4.340 0.108 0.000 0.295 468 Q C -1.649 174.553 176.000 0.338 0.000 0.973 468 Q CA -0.974 55.013 55.803 0.307 0.000 0.768 468 Q CB 1.931 30.722 28.738 0.088 0.000 1.479 468 Q HN 0.456 nan 8.270 nan 0.000 0.419 469 I N 1.020 121.759 120.570 0.282 0.000 2.447 469 I HA 0.423 4.657 4.170 0.108 0.000 0.287 469 I C -0.861 175.378 176.117 0.204 0.000 1.023 469 I CA -0.800 60.663 61.300 0.272 0.000 1.083 469 I CB 2.023 40.232 38.000 0.348 0.000 1.245 469 I HN 0.438 nan 8.210 nan 0.000 0.434 470 K N 5.355 125.850 120.400 0.160 0.000 2.213 470 K HA 0.549 4.933 4.320 0.108 0.000 0.270 470 K C -0.599 176.108 176.600 0.178 0.000 1.002 470 K CA -0.880 55.497 56.287 0.151 0.000 0.868 470 K CB 2.044 34.599 32.500 0.093 0.000 1.093 470 K HN 0.311 nan 8.250 nan 0.000 0.454 471 R N 2.509 123.156 120.500 0.245 0.000 2.437 471 R HA 0.147 4.552 4.340 0.108 0.000 0.310 471 R C -1.377 175.033 176.300 0.184 0.000 0.955 471 R CA -0.589 55.663 56.100 0.254 0.000 0.851 471 R CB 1.153 31.741 30.300 0.480 0.000 1.161 471 R HN 0.378 nan 8.270 nan 0.000 0.446 472 Q N 3.390 123.264 119.800 0.124 0.000 2.381 472 Q HA 0.422 4.827 4.340 0.108 0.000 0.263 472 Q C -1.376 174.671 176.000 0.078 0.000 1.030 472 Q CA -0.363 55.495 55.803 0.091 0.000 0.772 472 Q CB 0.985 29.761 28.738 0.063 0.000 1.232 472 Q HN 0.572 nan 8.270 nan 0.000 0.476 473 N N 3.521 122.270 118.700 0.081 0.000 2.457 473 N HA 0.423 5.228 4.740 0.108 0.000 0.250 473 N C 0.451 175.988 175.510 0.044 0.000 0.982 473 N CA 0.756 53.845 53.050 0.064 0.000 0.941 473 N CB 1.469 40.001 38.487 0.075 0.000 1.120 473 N HN 0.886 nan 8.380 nan 0.000 0.505 474 G N 3.193 112.013 108.800 0.033 0.000 2.629 474 G HA2 -0.333 3.691 3.960 0.108 0.000 0.313 474 G HA3 -0.333 3.691 3.960 0.108 0.000 0.313 474 G C 0.044 174.959 174.900 0.025 0.000 1.217 474 G CA 0.418 45.532 45.100 0.025 0.000 0.994 474 G HN 0.589 nan 8.290 nan 0.000 0.549 475 D N 2.081 122.495 120.400 0.023 0.000 2.424 475 D HA 0.209 4.913 4.640 0.108 0.000 0.220 475 D C 0.057 176.371 176.300 0.024 0.000 1.150 475 D CA -0.014 53.999 54.000 0.021 0.000 0.831 475 D CB 0.095 40.904 40.800 0.016 0.000 0.981 475 D HN 0.384 nan 8.370 nan 0.000 0.500 476 D N 1.714 122.132 120.400 0.030 0.000 2.360 476 D HA 0.171 4.875 4.640 0.108 0.000 0.242 476 D C -2.120 174.203 176.300 0.038 0.000 1.184 476 D CA -1.196 52.823 54.000 0.032 0.000 0.930 476 D CB 0.620 41.441 40.800 0.036 0.000 1.161 476 D HN -0.077 nan 8.370 nan 0.000 0.447 477 P HA 0.056 nan 4.420 nan 0.000 0.269 477 P C -0.345 176.991 177.300 0.060 0.000 1.215 477 P CA -0.385 62.739 63.100 0.041 0.000 0.780 477 P CB 0.501 32.221 31.700 0.033 0.000 0.898 478 L N 1.962 123.224 121.223 0.066 0.000 2.456 478 L HA 0.119 4.523 4.340 0.108 0.000 0.272 478 L C 0.318 177.261 176.870 0.122 0.000 1.189 478 L CA 0.800 55.695 54.840 0.093 0.000 0.846 478 L CB -0.537 41.570 42.059 0.080 0.000 1.111 478 L HN 0.194 nan 8.230 nan 0.000 0.475 479 L N 2.492 123.823 121.223 0.180 0.000 2.325 479 L HA 0.611 5.015 4.340 0.108 0.000 0.278 479 L C -0.151 176.884 176.870 0.276 0.000 1.023 479 L CA -0.385 54.613 54.840 0.264 0.000 0.811 479 L CB 1.646 43.921 42.059 0.360 0.000 1.249 479 L HN 0.569 nan 8.230 nan 0.000 0.431 480 T N 1.330 116.048 114.554 0.274 0.000 2.881 480 T HA 0.318 4.733 4.350 0.108 0.000 0.291 480 T C -1.227 173.444 174.700 -0.049 0.000 0.990 480 T CA -0.435 61.734 62.100 0.115 0.000 0.976 480 T CB 1.028 69.942 68.868 0.077 0.000 0.970 480 T HN 0.326 nan 8.240 nan 0.000 0.438 481 Y N 3.458 123.429 120.300 -0.548 0.000 2.341 481 Y HA 0.631 5.238 4.550 0.096 0.000 0.337 481 Y C -0.132 175.504 175.900 -0.441 0.000 1.014 481 Y CA -1.121 56.354 58.100 -1.041 0.000 1.111 481 Y CB 0.844 38.325 38.460 -1.633 0.000 1.194 481 Y HN 0.474 nan 8.280 nan 0.000 0.462 482 R N 5.613 125.406 120.500 -1.179 0.000 2.460 482 R HA 0.338 4.742 4.340 0.108 0.000 0.303 482 R C -1.168 174.475 176.300 -1.096 0.000 0.968 482 R CA -0.821 54.821 56.100 -0.763 0.000 0.889 482 R CB 1.273 31.378 30.300 -0.325 0.000 1.123 482 R HN 0.615 nan 8.270 nan 0.000 0.455 483 F N 2.865 122.491 119.950 -0.541 0.000 2.440 483 F HA 0.196 4.683 4.527 -0.066 0.000 0.323 483 F C -1.380 174.324 175.800 -0.160 0.000 1.192 483 F CA -1.390 56.443 58.000 -0.278 0.000 1.252 483 F CB 0.132 39.117 39.000 -0.024 0.000 1.214 483 F HN 0.299 nan 8.300 nan 0.000 0.578 484 P HA -0.007 nan 4.420 nan 0.000 0.270 484 P C -1.936 175.455 177.300 0.152 0.000 1.227 484 P CA -0.692 62.480 63.100 0.121 0.000 0.788 484 P CB 0.068 31.878 31.700 0.183 0.000 0.926 485 P HA -0.137 nan 4.420 nan 0.000 0.219 485 P C -0.310 177.061 177.300 0.119 0.000 1.146 485 P CA 1.831 64.992 63.100 0.103 0.000 0.808 485 P CB 0.145 31.889 31.700 0.074 0.000 0.779 486 K N -1.015 119.473 120.400 0.146 0.000 2.507 486 K HA 0.627 5.011 4.320 0.108 0.000 0.251 486 K C -1.526 175.223 176.600 0.247 0.000 0.943 486 K CA -0.902 55.468 56.287 0.139 0.000 0.794 486 K CB 1.904 34.459 32.500 0.091 0.000 1.188 486 K HN -0.161 nan 8.250 nan 0.000 0.428 487 F N 0.832 120.776 119.950 -0.010 0.000 2.669 487 F HA 0.305 4.907 4.527 0.126 0.000 0.315 487 F C -1.837 173.890 175.800 -0.122 0.000 1.109 487 F CA -0.041 57.950 58.000 -0.015 0.000 1.028 487 F CB 2.399 41.445 39.000 0.077 0.000 1.287 487 F HN 0.582 nan 8.300 nan 0.000 0.452 488 T N 6.412 120.436 114.554 -0.884 0.000 2.812 488 T HA 0.525 4.939 4.350 0.108 0.000 0.282 488 T C -1.582 172.608 174.700 -0.850 0.000 0.990 488 T CA -0.425 61.278 62.100 -0.662 0.000 0.960 488 T CB 1.428 70.062 68.868 -0.390 0.000 0.948 488 T HN 0.534 nan 8.240 nan 0.000 0.438 489 L N 4.748 125.664 121.223 -0.511 0.000 2.262 489 L HA 0.466 4.871 4.340 0.108 0.000 0.288 489 L C 0.151 176.894 176.870 -0.212 0.000 1.035 489 L CA -0.320 54.345 54.840 -0.292 0.000 0.820 489 L CB 0.126 42.119 42.059 -0.110 0.000 1.204 489 L HN 0.455 nan 8.230 nan 0.000 0.424 490 K N 3.588 123.881 120.400 -0.179 0.000 2.276 490 K HA 0.414 4.798 4.320 0.108 0.000 0.259 490 K C 0.204 176.754 176.600 -0.083 0.000 1.001 490 K CA -0.073 56.138 56.287 -0.126 0.000 0.927 490 K CB 0.478 32.914 32.500 -0.106 0.000 0.969 490 K HN 0.800 nan 8.250 nan 0.000 0.490 491 A N 1.048 123.827 122.820 -0.069 0.000 2.584 491 A HA 0.233 4.617 4.320 0.108 0.000 0.239 491 A C 1.321 178.884 177.584 -0.036 0.000 1.043 491 A CA 0.935 52.944 52.037 -0.047 0.000 0.756 491 A CB -0.917 18.059 19.000 -0.039 0.000 0.963 491 A HN 0.943 nan 8.150 nan 0.000 0.511 492 G N 1.008 109.792 108.800 -0.026 0.000 2.196 492 G HA2 -0.240 3.784 3.960 0.108 0.000 0.268 492 G HA3 -0.240 3.784 3.960 0.108 0.000 0.268 492 G C 0.272 175.162 174.900 -0.017 0.000 0.975 492 G CA 0.836 45.925 45.100 -0.019 0.000 0.648 492 G HN 0.925 nan 8.290 nan 0.000 0.538 493 Q N -0.174 119.614 119.800 -0.020 0.000 2.212 493 Q HA 0.674 5.078 4.340 0.108 0.000 0.238 493 Q C 0.687 176.690 176.000 0.005 0.000 0.955 493 Q CA -0.152 55.645 55.803 -0.011 0.000 0.906 493 Q CB 1.876 30.603 28.738 -0.018 0.000 1.215 493 Q HN 0.930 nan 8.270 nan 0.000 0.478 494 V N -2.133 117.790 119.914 0.015 0.000 2.881 494 V HA 0.880 5.065 4.120 0.108 0.000 0.316 494 V C -0.387 175.746 176.094 0.064 0.000 1.070 494 V CA -0.926 61.390 62.300 0.026 0.000 0.976 494 V CB 1.990 33.811 31.823 -0.003 0.000 1.038 494 V HN 0.448 nan 8.190 nan 0.000 0.446 495 V N 1.726 121.689 119.914 0.082 0.000 2.733 495 V HA 0.688 4.873 4.120 0.108 0.000 0.306 495 V C -0.313 175.797 176.094 0.026 0.000 1.084 495 V CA 0.219 62.593 62.300 0.124 0.000 0.905 495 V CB 2.393 34.388 31.823 0.286 0.000 1.010 495 V HN 1.193 nan 8.190 nan 0.000 0.424 496 T N 7.914 122.449 114.554 -0.032 0.000 2.794 496 T HA 0.651 5.066 4.350 0.108 0.000 0.280 496 T C -0.574 174.010 174.700 -0.193 0.000 0.987 496 T CA -0.060 61.904 62.100 -0.227 0.000 0.993 496 T CB 1.066 69.648 68.868 -0.477 0.000 0.939 496 T HN 0.469 nan 8.240 nan 0.000 0.449 497 I N 3.308 123.746 120.570 -0.221 0.000 2.330 497 I HA 0.359 4.593 4.170 0.108 0.000 0.286 497 I C -0.656 175.541 176.117 0.134 0.000 1.025 497 I CA -0.627 60.602 61.300 -0.119 0.000 1.197 497 I CB 0.507 38.298 38.000 -0.348 0.000 1.358 497 I HN 0.578 nan 8.210 nan 0.000 0.467 498 W N 5.099 126.543 121.300 0.240 0.000 2.376 498 W HA 0.742 5.493 4.660 0.153 0.000 0.322 498 W C 0.444 177.136 176.519 0.287 0.000 1.160 498 W CA -0.595 56.951 57.345 0.335 0.000 1.218 498 W CB 0.886 30.465 29.460 0.199 0.000 1.205 498 W HN 0.545 nan 8.180 nan 0.000 0.559 499 A N 1.685 124.816 122.820 0.518 0.000 2.332 499 A HA 0.544 4.928 4.320 0.108 0.000 0.258 499 A C 1.339 179.005 177.584 0.136 0.000 1.087 499 A CA 0.179 52.301 52.037 0.143 0.000 0.802 499 A CB 0.419 19.439 19.000 0.034 0.000 1.042 499 A HN 0.975 nan 8.150 nan 0.000 0.489 500 A N 0.811 123.611 122.820 -0.034 0.000 2.024 500 A HA 0.124 4.509 4.320 0.108 0.000 0.220 500 A C 1.680 179.261 177.584 -0.004 0.000 1.164 500 A CA 1.918 53.940 52.037 -0.026 0.000 0.643 500 A CB -0.677 18.256 19.000 -0.112 0.000 0.806 500 A HN 1.534 nan 8.150 nan 0.000 0.451 501 G N -1.757 107.044 108.800 0.003 0.000 3.609 501 G HA2 0.415 4.440 3.960 0.108 0.000 0.280 501 G HA3 0.415 4.440 3.960 0.108 0.000 0.280 501 G C 0.768 175.706 174.900 0.063 0.000 1.155 501 G CA 0.667 45.776 45.100 0.015 0.000 0.876 501 G HN 0.631 nan 8.290 nan 0.000 0.535 502 A N -0.488 122.403 122.820 0.118 0.000 2.275 502 A HA 0.507 4.892 4.320 0.108 0.000 0.212 502 A C 1.970 179.568 177.584 0.024 0.000 1.201 502 A CA 0.998 53.145 52.037 0.183 0.000 0.843 502 A CB -0.197 19.090 19.000 0.479 0.000 0.873 502 A HN 1.422 nan 8.150 nan 0.000 0.492 503 G N -1.716 107.058 108.800 -0.043 0.000 2.148 503 G HA2 0.065 4.089 3.960 0.108 0.000 0.254 503 G HA3 0.065 4.089 3.960 0.108 0.000 0.254 503 G C 0.377 175.128 174.900 -0.248 0.000 0.981 503 G CA 0.472 45.505 45.100 -0.111 0.000 0.670 503 G HN 1.583 nan 8.290 nan 0.000 0.528 504 A N -0.547 122.053 122.820 -0.367 0.000 2.295 504 A HA 0.878 5.263 4.320 0.108 0.000 0.318 504 A C 0.381 177.781 177.584 -0.306 0.000 1.134 504 A CA 0.515 52.182 52.037 -0.616 0.000 0.827 504 A CB 1.126 19.248 19.000 -1.462 0.000 1.136 504 A HN 0.674 nan 8.150 nan 0.000 0.493 505 T N 0.814 115.215 114.554 -0.255 0.000 2.855 505 T HA 0.365 4.779 4.350 0.108 0.000 0.281 505 T C -0.363 174.335 174.700 -0.003 0.000 1.007 505 T CA -0.088 61.962 62.100 -0.083 0.000 1.009 505 T CB 0.646 69.476 68.868 -0.064 0.000 0.983 505 T HN 0.690 nan 8.240 nan 0.000 0.455 506 H N 1.650 120.714 119.070 -0.010 0.000 3.184 506 H HA 0.287 4.903 4.556 0.100 0.000 0.274 506 H C 0.041 175.394 175.328 0.042 0.000 0.962 506 H CA 0.636 56.709 56.048 0.042 0.000 1.441 506 H CB 0.142 29.936 29.762 0.053 0.000 1.518 506 H HN 0.458 nan 8.280 nan 0.000 0.539 507 S N 7.628 123.195 115.700 -0.222 0.000 2.317 507 S HA 0.243 4.777 4.470 0.108 0.000 0.144 507 S C -2.918 171.601 174.600 -0.135 0.000 1.660 507 S CA -1.255 56.862 58.200 -0.137 0.000 1.273 507 S CB 0.133 63.304 63.200 -0.048 0.000 1.330 507 S HN 0.586 nan 8.310 nan 0.000 0.395 508 P HA 0.259 nan 4.420 nan 0.000 0.269 508 P C -2.147 175.177 177.300 0.040 0.000 1.215 508 P CA -0.824 62.262 63.100 -0.023 0.000 0.780 508 P CB 0.333 32.047 31.700 0.024 0.000 0.898 509 P HA 0.019 nan 4.420 nan 0.000 0.261 509 P C 1.094 178.533 177.300 0.231 0.000 1.268 509 P CA 0.441 63.674 63.100 0.221 0.000 0.833 509 P CB -0.100 31.646 31.700 0.078 0.000 1.231 510 T N -3.086 111.542 114.554 0.123 0.000 2.978 510 T HA 0.026 4.440 4.350 0.108 0.000 0.262 510 T C 0.074 174.853 174.700 0.133 0.000 1.063 510 T CA 0.497 62.665 62.100 0.114 0.000 1.140 510 T CB -0.415 68.495 68.868 0.071 0.000 0.886 510 T HN 0.002 nan 8.240 nan 0.000 0.470 511 D N 0.290 120.763 120.400 0.122 0.000 2.863 511 D HA 0.606 5.310 4.640 0.108 0.000 0.245 511 D C -1.204 175.165 176.300 0.114 0.000 1.211 511 D CA -0.480 53.643 54.000 0.206 0.000 0.888 511 D CB 2.069 43.052 40.800 0.304 0.000 1.483 511 D HN 0.219 nan 8.370 nan 0.000 0.533 512 L N 1.375 122.705 121.223 0.177 0.000 2.342 512 L HA 0.738 5.142 4.340 0.108 0.000 0.271 512 L C -0.698 176.383 176.870 0.353 0.000 1.008 512 L CA -1.320 53.634 54.840 0.191 0.000 0.818 512 L CB 1.898 43.987 42.059 0.050 0.000 1.296 512 L HN 0.107 nan 8.230 nan 0.000 0.427 513 V N 0.699 120.900 119.914 0.479 0.000 2.417 513 V HA 0.263 4.447 4.120 0.108 0.000 0.291 513 V C -0.972 175.306 176.094 0.307 0.000 1.024 513 V CA -0.436 62.075 62.300 0.353 0.000 0.861 513 V CB 1.893 33.875 31.823 0.265 0.000 0.985 513 V HN 0.648 nan 8.190 nan 0.000 0.436 514 W N 5.860 127.179 121.300 0.032 0.000 2.357 514 W HA 0.428 5.200 4.660 0.186 0.000 0.317 514 W C 0.904 177.401 176.519 -0.036 0.000 1.101 514 W CA -1.313 56.028 57.345 -0.007 0.000 1.380 514 W CB 0.841 30.175 29.460 -0.209 0.000 1.266 514 W HN 0.505 nan 8.180 nan 0.000 0.419 515 K N 3.857 124.365 120.400 0.179 0.000 2.296 515 K HA -0.005 4.379 4.320 0.108 0.000 0.200 515 K C 1.842 178.335 176.600 -0.179 0.000 1.048 515 K CA 0.939 57.213 56.287 -0.022 0.000 0.966 515 K CB -0.414 32.090 32.500 0.008 0.000 0.754 515 K HN 0.543 nan 8.250 nan 0.000 0.466 516 A N 0.849 123.510 122.820 -0.266 0.000 2.119 516 A HA -0.055 4.329 4.320 0.108 0.000 0.217 516 A C 0.555 177.756 177.584 -0.638 0.000 1.153 516 A CA 0.888 52.715 52.037 -0.350 0.000 0.692 516 A CB 0.153 19.099 19.000 -0.090 0.000 0.799 516 A HN 0.122 nan 8.150 nan 0.000 0.458 517 Q N -0.764 118.385 119.800 -1.085 0.000 2.331 517 Q HA 0.290 4.694 4.340 0.108 0.000 0.272 517 Q C -0.657 174.952 176.000 -0.652 0.000 1.062 517 Q CA -0.639 54.578 55.803 -0.977 0.000 0.806 517 Q CB 1.389 29.160 28.738 -1.612 0.000 1.312 517 Q HN 0.280 nan 8.270 nan 0.000 0.431 518 N N 0.261 118.732 118.700 -0.382 0.000 2.409 518 N HA -0.031 4.774 4.740 0.108 0.000 0.179 518 N C 0.201 175.617 175.510 -0.158 0.000 1.032 518 N CA 0.682 53.603 53.050 -0.216 0.000 0.898 518 N CB 0.679 39.084 38.487 -0.136 0.000 0.971 518 N HN 0.501 nan 8.380 nan 0.000 0.441 519 T N -2.126 112.300 114.554 -0.213 0.000 2.894 519 T HA 0.273 4.687 4.350 0.108 0.000 0.309 519 T C -0.644 173.999 174.700 -0.097 0.000 1.208 519 T CA -0.633 61.422 62.100 -0.075 0.000 1.016 519 T CB 0.360 69.225 68.868 -0.005 0.000 1.192 519 T HN 0.047 nan 8.240 nan 0.000 0.491 520 W N 2.693 124.018 121.300 0.041 0.000 2.800 520 W HA 0.425 5.176 4.660 0.151 0.000 0.249 520 W C 1.454 178.010 176.519 0.061 0.000 1.294 520 W CA 0.927 58.344 57.345 0.120 0.000 1.402 520 W CB 0.028 29.547 29.460 0.099 0.000 1.126 520 W HN 1.233 nan 8.180 nan 0.000 0.652 521 G N -0.704 108.220 108.800 0.208 0.000 2.650 521 G HA2 -0.050 3.974 3.960 0.108 0.000 0.686 521 G HA3 -0.050 3.974 3.960 0.108 0.000 0.686 521 G C -1.058 173.900 174.900 0.097 0.000 1.205 521 G CA -1.056 44.118 45.100 0.124 0.000 0.781 521 G HN 0.045 nan 8.290 nan 0.000 0.648 522 C N 0.288 119.622 119.300 0.056 0.000 2.913 522 C HA 1.158 5.682 4.460 0.108 0.000 0.322 522 C C 1.002 176.007 174.990 0.025 0.000 1.292 522 C CA 0.610 59.647 59.018 0.032 0.000 1.649 522 C CB 1.357 29.110 27.740 0.022 0.000 2.139 522 C HN 2.640 nan 8.230 nan 0.000 0.475 523 G N 1.151 109.959 108.800 0.014 0.000 2.356 523 G HA2 0.141 4.166 3.960 0.108 0.000 0.288 523 G HA3 0.141 4.166 3.960 0.108 0.000 0.288 523 G C -0.443 174.460 174.900 0.005 0.000 1.302 523 G CA -0.334 44.774 45.100 0.012 0.000 0.887 523 G HN 0.510 nan 8.290 nan 0.000 0.521 524 N N -0.285 118.419 118.700 0.006 0.000 2.333 524 N HA 0.166 4.971 4.740 0.108 0.000 0.178 524 N C 0.938 176.450 175.510 0.003 0.000 1.018 524 N CA 1.277 54.329 53.050 0.003 0.000 0.882 524 N CB 0.283 38.773 38.487 0.004 0.000 0.984 524 N HN 0.772 nan 8.380 nan 0.000 0.434 525 S N 0.384 116.088 115.700 0.007 0.000 2.707 525 S HA 0.594 5.129 4.470 0.108 0.000 0.312 525 S C -0.883 173.725 174.600 0.012 0.000 1.116 525 S CA -0.917 57.288 58.200 0.007 0.000 1.078 525 S CB 0.593 63.798 63.200 0.009 0.000 0.997 525 S HN 0.044 nan 8.310 nan 0.000 0.477 526 L N 3.319 124.545 121.223 0.006 0.000 2.343 526 L HA 0.616 5.021 4.340 0.108 0.000 0.278 526 L C 0.046 176.918 176.870 0.004 0.000 0.996 526 L CA -0.741 54.105 54.840 0.010 0.000 0.831 526 L CB 1.774 43.830 42.059 -0.005 0.000 1.232 526 L HN 0.643 nan 8.230 nan 0.000 0.413 527 R N 1.751 122.263 120.500 0.020 0.000 2.387 527 R HA 0.611 5.015 4.340 0.108 0.000 0.314 527 R C -1.144 175.169 176.300 0.022 0.000 0.958 527 R CA -0.267 55.842 56.100 0.015 0.000 0.846 527 R CB 1.665 31.978 30.300 0.022 0.000 1.147 527 R HN 0.568 nan 8.270 nan 0.000 0.447 528 T N 2.841 117.391 114.554 -0.007 0.000 2.815 528 T HA 0.557 4.971 4.350 0.108 0.000 0.289 528 T C -1.002 173.698 174.700 -0.000 0.000 1.000 528 T CA -0.539 61.548 62.100 -0.021 0.000 0.958 528 T CB 1.570 70.359 68.868 -0.131 0.000 0.944 528 T HN 0.650 nan 8.240 nan 0.000 0.442 529 A N 3.188 126.029 122.820 0.034 0.000 2.342 529 A HA 0.801 5.185 4.320 0.108 0.000 0.323 529 A C -0.871 176.754 177.584 0.069 0.000 1.125 529 A CA -0.740 51.320 52.037 0.039 0.000 0.785 529 A CB 0.940 19.958 19.000 0.030 0.000 1.221 529 A HN 0.710 nan 8.150 nan 0.000 0.463 530 L N 4.079 125.346 121.223 0.072 0.000 2.264 530 L HA 0.556 4.961 4.340 0.108 0.000 0.289 530 L C -0.913 175.962 176.870 0.009 0.000 1.044 530 L CA -0.222 54.693 54.840 0.126 0.000 0.807 530 L CB 0.591 42.757 42.059 0.179 0.000 1.192 530 L HN 0.518 nan 8.230 nan 0.000 0.425 531 I N 4.593 125.151 120.570 -0.020 0.000 2.474 531 I HA 0.374 4.609 4.170 0.108 0.000 0.294 531 I C 0.013 175.819 176.117 -0.519 0.000 1.005 531 I CA -0.753 60.428 61.300 -0.199 0.000 1.113 531 I CB 1.372 39.317 38.000 -0.092 0.000 1.289 531 I HN 0.688 nan 8.210 nan 0.000 0.436 532 N N 3.112 121.286 118.700 -0.877 0.000 2.322 532 N HA 0.046 4.850 4.740 0.108 0.000 0.270 532 N C 0.903 175.962 175.510 -0.751 0.000 1.286 532 N CA -0.223 51.870 53.050 -1.594 0.000 0.948 532 N CB 0.063 37.749 38.487 -1.336 0.000 1.164 532 N HN 0.528 nan 8.380 nan 0.000 0.551 533 S N -3.384 112.009 115.700 -0.511 0.000 2.507 533 S HA -0.117 4.418 4.470 0.108 0.000 0.235 533 S C 1.197 175.750 174.600 -0.078 0.000 0.988 533 S CA 1.021 59.173 58.200 -0.079 0.000 0.944 533 S CB -0.749 62.530 63.200 0.131 0.000 0.762 533 S HN 0.767 nan 8.310 nan 0.000 0.526 534 T N 0.036 114.509 114.554 -0.135 0.000 3.174 534 T HA 0.491 4.906 4.350 0.108 0.000 0.269 534 T C 1.076 175.717 174.700 -0.097 0.000 1.017 534 T CA 0.543 62.592 62.100 -0.086 0.000 0.899 534 T CB -0.763 68.064 68.868 -0.067 0.000 1.077 534 T HN 0.941 nan 8.240 nan 0.000 0.552 535 G N 1.563 110.286 108.800 -0.129 0.000 2.143 535 G HA2 -0.186 3.839 3.960 0.108 0.000 0.249 535 G HA3 -0.186 3.839 3.960 0.108 0.000 0.249 535 G C -0.324 174.506 174.900 -0.117 0.000 0.981 535 G CA 0.023 45.060 45.100 -0.105 0.000 0.665 535 G HN 0.607 nan 8.290 nan 0.000 0.528 536 E N 0.410 120.511 120.200 -0.165 0.000 2.197 536 E HA 0.420 4.834 4.350 0.108 0.000 0.281 536 E C 0.079 176.574 176.600 -0.175 0.000 0.995 536 E CA -0.598 55.714 56.400 -0.147 0.000 0.808 536 E CB 1.438 31.053 29.700 -0.143 0.000 1.093 536 E HN 0.424 nan 8.360 nan 0.000 0.394 537 E N 2.740 122.872 120.200 -0.114 0.000 2.217 537 E HA 0.032 4.447 4.350 0.108 0.000 0.279 537 E C 0.523 177.065 176.600 -0.097 0.000 1.068 537 E CA -0.248 56.095 56.400 -0.095 0.000 0.882 537 E CB 0.703 30.373 29.700 -0.049 0.000 1.039 537 E HN 0.480 nan 8.360 nan 0.000 0.418 538 V N 1.535 121.380 119.914 -0.115 0.000 3.661 538 V HA 0.591 4.776 4.120 0.108 0.000 0.271 538 V C 0.350 176.443 176.094 -0.000 0.000 1.315 538 V CA 0.480 62.736 62.300 -0.074 0.000 1.072 538 V CB -0.049 31.699 31.823 -0.124 0.000 0.830 538 V HN 0.570 nan 8.190 nan 0.000 0.443 539 A N 1.074 123.903 122.820 0.014 0.000 2.597 539 A HA 0.917 5.301 4.320 0.108 0.000 0.292 539 A C -1.072 176.536 177.584 0.039 0.000 1.057 539 A CA -0.157 51.906 52.037 0.044 0.000 0.674 539 A CB 1.845 20.892 19.000 0.078 0.000 1.278 539 A HN 1.205 nan 8.150 nan 0.000 0.416 540 M N -0.476 119.152 119.600 0.047 0.000 2.732 540 M HA 0.868 5.412 4.480 0.108 0.000 0.272 540 M C -0.915 175.418 176.300 0.054 0.000 1.203 540 M CA -0.388 54.933 55.300 0.036 0.000 0.841 540 M CB 1.584 34.197 32.600 0.022 0.000 1.685 540 M HN 0.846 nan 8.290 nan 0.000 0.492 541 R N 0.669 121.185 120.500 0.028 0.000 2.548 541 R HA 0.722 5.127 4.340 0.108 0.000 0.280 541 R C -1.983 174.320 176.300 0.005 0.000 1.061 541 R CA -0.586 55.535 56.100 0.034 0.000 0.915 541 R CB 1.809 32.105 30.300 -0.008 0.000 1.210 541 R HN 0.935 nan 8.270 nan 0.000 0.442 542 K N 5.457 125.867 120.400 0.017 0.000 2.443 542 K HA 0.442 4.827 4.320 0.108 0.000 0.252 542 K C -1.408 175.192 176.600 0.001 0.000 0.933 542 K CA -0.639 55.650 56.287 0.003 0.000 0.792 542 K CB 1.366 33.870 32.500 0.007 0.000 1.185 542 K HN 0.476 nan 8.250 nan 0.000 0.425 543 L N 4.248 125.464 121.223 -0.011 0.000 2.317 543 L HA 0.623 5.027 4.340 0.108 0.000 0.281 543 L C -0.554 176.313 176.870 -0.006 0.000 1.024 543 L CA -0.996 53.837 54.840 -0.013 0.000 0.810 543 L CB 1.738 43.779 42.059 -0.030 0.000 1.240 543 L HN 0.417 nan 8.230 nan 0.000 0.427 544 V N 0.000 119.912 119.914 -0.003 0.000 2.409 544 V HA 0.000 4.185 4.120 0.108 0.000 0.244 544 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 544 V CB 0.000 31.824 31.823 0.001 0.000 1.184 544 V HN 0.000 nan 8.190 nan 0.000 0.556