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 3idu_1_B DATA FIRST_RESID 433 DATA SEQUENCE TTFEFPDLTV EIKGPDVVGV NKLAEYEVHV KNLGGIGVPS TKVRVYINGT DATA SEQUENCE LYKNWTVSLG PKEEKVLTFN WTPTQEGXYR INATVDEENT VVELNENNNV DATA SEQUENCE ATFDVSVVLE 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 433 T HA 0.000 nan 4.350 nan 0.000 0.228 433 T C 0.000 174.749 174.700 0.081 0.000 1.109 433 T CA 0.000 62.133 62.100 0.055 0.000 1.349 433 T CB 0.000 68.897 68.868 0.049 0.000 0.612 434 T N -0.336 114.269 114.554 0.086 0.000 2.698 434 T HA 0.773 5.123 4.350 0.001 0.000 0.295 434 T C -0.293 174.542 174.700 0.225 0.000 1.007 434 T CA -0.560 61.612 62.100 0.120 0.000 0.980 434 T CB 1.083 70.001 68.868 0.085 0.000 1.036 434 T HN 0.328 nan 8.240 nan 0.000 0.526 435 F N 0.094 120.091 119.950 0.079 0.000 2.588 435 F HA 0.332 4.862 4.527 0.004 0.000 0.314 435 F C -0.245 175.662 175.800 0.178 0.000 1.134 435 F CA -0.849 57.213 58.000 0.103 0.000 0.961 435 F CB 1.485 40.538 39.000 0.088 0.000 1.239 435 F HN 0.878 nan 8.300 nan 0.000 0.448 436 E N 5.012 124.826 120.200 -0.643 0.000 1.325 436 E HA -0.261 4.089 4.350 0.001 0.000 0.182 436 E C -1.437 175.115 176.600 -0.080 0.000 0.989 436 E CA 1.112 57.246 56.400 -0.444 0.000 0.491 436 E CB -0.762 28.502 29.700 -0.727 0.000 1.032 436 E HN 0.380 nan 8.360 nan 0.000 0.254 437 F N 0.716 120.607 119.950 -0.097 0.000 2.628 437 F HA 0.301 4.827 4.527 -0.002 0.000 0.309 437 F C -2.212 173.572 175.800 -0.027 0.000 1.108 437 F CA -2.028 55.954 58.000 -0.029 0.000 0.971 437 F CB 1.976 40.986 39.000 0.017 0.000 1.279 437 F HN -0.079 nan 8.300 nan 0.000 0.441 438 P HA 0.234 nan 4.420 nan 0.000 0.276 438 P C -1.495 175.891 177.300 0.143 0.000 1.252 438 P CA -0.066 63.094 63.100 0.100 0.000 0.802 438 P CB 1.606 33.332 31.700 0.043 0.000 1.035 439 D N 0.869 121.319 120.400 0.083 0.000 2.365 439 D HA 0.305 4.946 4.640 0.001 0.000 0.235 439 D C -0.949 175.380 176.300 0.048 0.000 1.368 439 D CA -0.305 53.737 54.000 0.070 0.000 1.001 439 D CB 0.150 40.985 40.800 0.059 0.000 1.364 439 D HN 0.114 nan 8.370 nan 0.000 0.577 440 L N 2.253 123.505 121.223 0.048 0.000 2.350 440 L HA 0.654 4.994 4.340 0.001 0.000 0.275 440 L C 0.749 177.641 176.870 0.038 0.000 1.099 440 L CA -0.148 54.715 54.840 0.039 0.000 0.808 440 L CB 1.727 43.810 42.059 0.040 0.000 1.149 440 L HN 0.341 nan 8.230 nan 0.000 0.442 441 T N 1.869 116.444 114.554 0.035 0.000 2.843 441 T HA 0.731 5.081 4.350 0.001 0.000 0.302 441 T C -1.330 173.394 174.700 0.041 0.000 1.232 441 T CA -0.475 61.648 62.100 0.038 0.000 1.009 441 T CB 1.711 70.601 68.868 0.038 0.000 1.254 441 T HN 0.449 nan 8.240 nan 0.000 0.504 442 V N -0.013 119.929 119.914 0.046 0.000 3.049 442 V HA 0.898 5.019 4.120 0.001 0.000 0.309 442 V C -1.084 175.041 176.094 0.052 0.000 1.148 442 V CA -0.837 61.492 62.300 0.049 0.000 0.990 442 V CB 2.027 33.878 31.823 0.046 0.000 1.039 442 V HN 0.984 nan 8.190 nan 0.000 0.430 443 E N 1.455 121.682 120.200 0.045 0.000 2.383 443 E HA 0.700 5.051 4.350 0.001 0.000 0.275 443 E C -1.719 174.850 176.600 -0.050 0.000 0.918 443 E CA -0.818 55.593 56.400 0.019 0.000 0.764 443 E CB 3.050 32.758 29.700 0.013 0.000 1.252 443 E HN 0.755 nan 8.360 nan 0.000 0.449 444 I N 2.272 122.820 120.570 -0.036 0.000 2.433 444 I HA 0.392 4.563 4.170 0.001 0.000 0.292 444 I C -0.515 175.452 176.117 -0.250 0.000 1.001 444 I CA -0.829 60.399 61.300 -0.120 0.000 1.119 444 I CB 1.236 39.214 38.000 -0.036 0.000 1.289 444 I HN 0.068 nan 8.210 nan 0.000 0.438 445 K N 3.884 124.052 120.400 -0.387 0.000 2.318 445 K HA 0.906 5.227 4.320 0.001 0.000 0.249 445 K C -0.273 176.075 176.600 -0.420 0.000 0.942 445 K CA -0.698 55.378 56.287 -0.352 0.000 0.808 445 K CB 2.367 34.662 32.500 -0.341 0.000 1.189 445 K HN 0.904 nan 8.250 nan 0.000 0.428 446 G N 1.566 110.136 108.800 -0.384 0.000 2.341 446 G HA2 0.158 4.119 3.960 0.001 0.000 0.293 446 G HA3 0.158 4.119 3.960 0.001 0.000 0.293 446 G C -3.138 171.643 174.900 -0.199 0.000 1.298 446 G CA -0.832 43.960 45.100 -0.514 0.000 0.868 446 G HN 0.348 nan 8.290 nan 0.000 0.540 447 P HA 0.267 nan 4.420 nan 0.000 0.280 447 P C -0.466 177.057 177.300 0.373 0.000 1.244 447 P CA 0.015 63.128 63.100 0.022 0.000 0.784 447 P CB 1.526 33.161 31.700 -0.108 0.000 0.913 448 D N 1.538 122.146 120.400 0.346 0.000 2.349 448 D HA 0.045 4.686 4.640 0.001 0.000 0.214 448 D C -0.096 176.328 176.300 0.206 0.000 1.063 448 D CA -0.049 54.141 54.000 0.317 0.000 0.847 448 D CB 0.177 41.023 40.800 0.077 0.000 0.933 448 D HN 0.074 nan 8.370 nan 0.000 0.513 449 V N 1.409 121.420 119.914 0.162 0.000 2.567 449 V HA 0.430 4.551 4.120 0.001 0.000 0.298 449 V C -0.171 175.972 176.094 0.081 0.000 1.047 449 V CA -0.962 61.404 62.300 0.111 0.000 0.880 449 V CB 1.874 33.737 31.823 0.067 0.000 1.009 449 V HN 0.198 nan 8.190 nan 0.000 0.429 450 V N 1.733 121.689 119.914 0.070 0.000 3.160 450 V HA 1.078 5.199 4.120 0.001 0.000 0.310 450 V C 0.210 176.286 176.094 -0.029 0.000 1.181 450 V CA -0.423 61.880 62.300 0.004 0.000 1.047 450 V CB 2.097 33.907 31.823 -0.023 0.000 1.068 450 V HN 0.932 nan 8.190 nan 0.000 0.441 451 G N 0.059 108.821 108.800 -0.064 0.000 2.389 451 G HA2 0.550 4.510 3.960 0.001 0.000 0.317 451 G HA3 0.550 4.510 3.960 0.001 0.000 0.317 451 G C -0.452 174.380 174.900 -0.115 0.000 1.137 451 G CA -0.449 44.612 45.100 -0.065 0.000 0.870 451 G HN 1.381 nan 8.290 nan 0.000 0.496 452 V N 2.832 122.692 119.914 -0.090 0.000 2.763 452 V HA 0.108 4.228 4.120 0.001 0.000 0.306 452 V C 0.805 176.830 176.094 -0.115 0.000 1.059 452 V CA 0.163 62.395 62.300 -0.115 0.000 1.138 452 V CB 0.514 32.308 31.823 -0.049 0.000 0.940 452 V HN 0.965 nan 8.190 nan 0.000 0.489 453 N N 2.682 121.293 118.700 -0.148 0.000 2.741 453 N HA -0.133 4.608 4.740 0.001 0.000 0.250 453 N C -0.545 174.899 175.510 -0.111 0.000 1.115 453 N CA 1.020 54.002 53.050 -0.114 0.000 0.724 453 N CB -0.666 37.783 38.487 -0.064 0.000 1.090 453 N HN 0.682 nan 8.380 nan 0.000 0.558 454 K N 0.385 120.694 120.400 -0.152 0.000 2.328 454 K HA 0.463 4.783 4.320 0.001 0.000 0.246 454 K C -0.025 176.486 176.600 -0.148 0.000 0.955 454 K CA -0.927 55.286 56.287 -0.122 0.000 0.817 454 K CB 1.825 34.261 32.500 -0.108 0.000 1.208 454 K HN 0.027 nan 8.250 nan 0.000 0.432 455 L N 1.735 122.902 121.223 -0.094 0.000 2.281 455 L HA 0.374 4.714 4.340 0.001 0.000 0.285 455 L C -0.648 176.179 176.870 -0.071 0.000 1.074 455 L CA 0.100 54.899 54.840 -0.068 0.000 0.817 455 L CB 0.545 42.588 42.059 -0.027 0.000 1.168 455 L HN 0.731 nan 8.230 nan 0.000 0.434 456 A N 5.025 127.816 122.820 -0.048 0.000 2.331 456 A HA 0.587 4.908 4.320 0.001 0.000 0.320 456 A C -0.599 176.956 177.584 -0.048 0.000 1.138 456 A CA -0.619 51.385 52.037 -0.054 0.000 0.790 456 A CB 0.756 19.792 19.000 0.059 0.000 1.206 456 A HN 0.722 nan 8.150 nan 0.000 0.470 457 E N 1.873 121.921 120.200 -0.254 0.000 2.166 457 E HA 0.569 4.919 4.350 0.001 0.000 0.275 457 E C -1.672 174.561 176.600 -0.612 0.000 0.941 457 E CA -0.280 55.954 56.400 -0.277 0.000 0.784 457 E CB 0.830 30.425 29.700 -0.175 0.000 1.115 457 E HN 0.618 nan 8.360 nan 0.000 0.399 458 Y N 1.475 121.439 120.300 -0.559 0.000 2.598 458 Y HA 0.374 4.924 4.550 -0.000 0.000 0.340 458 Y C -0.137 175.504 175.900 -0.431 0.000 1.038 458 Y CA -0.839 56.887 58.100 -0.623 0.000 1.100 458 Y CB 1.955 39.819 38.460 -0.993 0.000 1.281 458 Y HN 0.435 nan 8.280 nan 0.000 0.488 459 E N 0.794 120.927 120.200 -0.111 0.000 2.248 459 E HA 0.586 4.937 4.350 0.001 0.000 0.267 459 E C -1.622 174.990 176.600 0.020 0.000 0.877 459 E CA -0.935 55.468 56.400 0.005 0.000 0.759 459 E CB 2.786 32.529 29.700 0.072 0.000 1.182 459 E HN 0.219 nan 8.360 nan 0.000 0.418 460 V N 3.192 123.153 119.914 0.078 0.000 2.350 460 V HA 0.176 4.297 4.120 0.001 0.000 0.285 460 V C -0.631 175.516 176.094 0.088 0.000 1.014 460 V CA -0.617 61.692 62.300 0.014 0.000 0.831 460 V CB 0.670 32.426 31.823 -0.113 0.000 1.000 460 V HN 0.669 nan 8.190 nan 0.000 0.433 461 H N 3.262 122.295 119.070 -0.062 0.000 2.705 461 H HA 0.476 5.032 4.556 0.001 0.000 0.291 461 H C -0.399 174.896 175.328 -0.055 0.000 1.085 461 H CA -0.522 55.490 56.048 -0.060 0.000 1.357 461 H CB 2.044 31.788 29.762 -0.029 0.000 1.419 461 H HN 0.448 nan 8.280 nan 0.000 0.462 462 V N 5.527 125.459 119.914 0.030 0.000 2.398 462 V HA 0.297 4.418 4.120 0.001 0.000 0.286 462 V C -0.808 175.285 176.094 -0.002 0.000 1.026 462 V CA -0.453 61.847 62.300 0.001 0.000 0.868 462 V CB 0.969 32.766 31.823 -0.044 0.000 0.982 462 V HN 0.746 nan 8.190 nan 0.000 0.443 463 K N 4.643 125.051 120.400 0.014 0.000 2.395 463 K HA 0.521 4.842 4.320 0.001 0.000 0.247 463 K C -1.199 175.407 176.600 0.010 0.000 0.973 463 K CA -0.972 55.319 56.287 0.007 0.000 0.828 463 K CB 2.006 34.516 32.500 0.016 0.000 1.272 463 K HN 0.578 nan 8.250 nan 0.000 0.439 464 N N 2.063 120.766 118.700 0.005 0.000 2.483 464 N HA 0.229 4.970 4.740 0.001 0.000 0.267 464 N C -0.169 175.346 175.510 0.009 0.000 0.998 464 N CA -0.449 52.607 53.050 0.009 0.000 0.918 464 N CB 0.727 39.215 38.487 0.001 0.000 1.215 464 N HN 0.613 nan 8.380 nan 0.000 0.500 465 L N 1.278 122.512 121.223 0.018 0.000 2.558 465 L HA 0.353 4.694 4.340 0.001 0.000 0.225 465 L C 1.464 178.344 176.870 0.017 0.000 1.128 465 L CA -0.155 54.695 54.840 0.017 0.000 0.868 465 L CB -0.288 41.785 42.059 0.023 0.000 1.006 465 L HN 0.492 nan 8.230 nan 0.000 0.454 466 G N -0.811 108.002 108.800 0.021 0.000 2.562 466 G HA2 0.341 4.302 3.960 0.001 0.000 0.275 466 G HA3 0.341 4.302 3.960 0.001 0.000 0.275 466 G C 0.876 175.768 174.900 -0.013 0.000 1.196 466 G CA 0.079 45.192 45.100 0.021 0.000 0.908 466 G HN 0.160 nan 8.290 nan 0.000 0.524 467 G N -1.078 107.700 108.800 -0.036 0.000 2.985 467 G HA2 0.248 4.209 3.960 0.001 0.000 0.209 467 G HA3 0.248 4.209 3.960 0.001 0.000 0.209 467 G C 0.470 175.314 174.900 -0.094 0.000 1.165 467 G CA -0.010 45.045 45.100 -0.075 0.000 0.776 467 G HN 0.431 nan 8.290 nan 0.000 0.541 468 I N 0.517 121.033 120.570 -0.090 0.000 2.569 468 I HA 0.436 4.606 4.170 0.001 0.000 0.296 468 I C 0.900 176.973 176.117 -0.075 0.000 1.028 468 I CA -1.134 60.101 61.300 -0.109 0.000 1.082 468 I CB 2.136 40.029 38.000 -0.177 0.000 1.264 468 I HN 0.040 nan 8.210 nan 0.000 0.429 469 G N 4.066 112.825 108.800 -0.067 0.000 2.616 469 G HA2 0.456 4.416 3.960 0.001 0.000 0.268 469 G HA3 0.456 4.416 3.960 0.001 0.000 0.268 469 G C -0.692 174.182 174.900 -0.042 0.000 1.213 469 G CA -0.235 44.837 45.100 -0.046 0.000 0.926 469 G HN 0.354 nan 8.290 nan 0.000 0.523 470 V N 2.045 121.944 119.914 -0.025 0.000 2.357 470 V HA 0.205 4.325 4.120 0.001 0.000 0.281 470 V C -1.543 174.544 176.094 -0.011 0.000 1.015 470 V CA -0.904 61.387 62.300 -0.015 0.000 0.827 470 V CB 2.004 33.828 31.823 0.000 0.000 1.018 470 V HN 0.548 nan 8.190 nan 0.000 0.432 471 P HA -0.080 nan 4.420 nan 0.000 0.215 471 P C 0.435 177.736 177.300 0.001 0.000 1.153 471 P CA 1.211 64.306 63.100 -0.009 0.000 0.853 471 P CB 0.351 32.044 31.700 -0.012 0.000 0.788 472 S N -2.483 113.220 115.700 0.006 0.000 2.592 472 S HA 0.516 4.987 4.470 0.001 0.000 0.275 472 S C -1.224 173.389 174.600 0.022 0.000 1.169 472 S CA -0.466 57.743 58.200 0.015 0.000 0.958 472 S CB 1.049 64.257 63.200 0.015 0.000 1.095 472 S HN -0.076 nan 8.310 nan 0.000 0.471 473 T N 3.277 117.849 114.554 0.031 0.000 2.889 473 T HA 0.514 4.865 4.350 0.001 0.000 0.315 473 T C -1.796 172.936 174.700 0.054 0.000 1.291 473 T CA -0.645 61.478 62.100 0.039 0.000 1.028 473 T CB 1.190 70.080 68.868 0.036 0.000 1.235 473 T HN 0.615 nan 8.240 nan 0.000 0.491 474 K N 2.268 122.703 120.400 0.059 0.000 2.183 474 K HA 0.691 5.012 4.320 0.001 0.000 0.274 474 K C -0.967 175.692 176.600 0.098 0.000 1.009 474 K CA -0.759 55.573 56.287 0.076 0.000 0.888 474 K CB 1.779 34.311 32.500 0.054 0.000 1.078 474 K HN 0.299 nan 8.250 nan 0.000 0.459 475 V N 3.757 123.763 119.914 0.154 0.000 2.555 475 V HA 0.465 4.586 4.120 0.001 0.000 0.302 475 V C -0.308 175.937 176.094 0.252 0.000 1.038 475 V CA -0.883 61.530 62.300 0.188 0.000 0.887 475 V CB 1.694 33.617 31.823 0.166 0.000 0.991 475 V HN 0.735 nan 8.190 nan 0.000 0.434 476 R N 2.597 123.192 120.500 0.159 0.000 2.744 476 R HA 0.842 5.183 4.340 0.001 0.000 0.279 476 R C -1.741 174.546 176.300 -0.022 0.000 0.977 476 R CA -0.785 55.304 56.100 -0.017 0.000 0.906 476 R CB 2.690 32.873 30.300 -0.195 0.000 1.197 476 R HN 0.462 nan 8.270 nan 0.000 0.463 477 V N 2.853 122.642 119.914 -0.208 0.000 2.588 477 V HA 0.470 4.590 4.120 0.001 0.000 0.304 477 V C -1.328 174.546 176.094 -0.366 0.000 1.042 477 V CA -0.718 61.472 62.300 -0.183 0.000 0.877 477 V CB 1.615 33.273 31.823 -0.275 0.000 0.996 477 V HN 0.599 nan 8.190 nan 0.000 0.425 478 Y N 4.377 124.608 120.300 -0.115 0.000 2.468 478 Y HA 0.678 5.228 4.550 0.000 0.000 0.342 478 Y C -0.130 175.651 175.900 -0.199 0.000 1.021 478 Y CA -1.144 56.888 58.100 -0.113 0.000 1.079 478 Y CB 2.000 40.419 38.460 -0.067 0.000 1.226 478 Y HN 0.293 nan 8.280 nan 0.000 0.460 479 I N 3.003 123.532 120.570 -0.067 0.000 2.439 479 I HA 0.195 4.366 4.170 0.001 0.000 0.283 479 I C -0.370 175.726 176.117 -0.035 0.000 1.023 479 I CA -1.053 60.111 61.300 -0.228 0.000 1.100 479 I CB 1.048 38.687 38.000 -0.603 0.000 1.238 479 I HN 0.761 nan 8.210 nan 0.000 0.445 480 N N 5.101 123.804 118.700 0.005 0.000 2.727 480 N HA -0.207 4.534 4.740 0.001 0.000 0.249 480 N C 1.193 176.715 175.510 0.019 0.000 1.048 480 N CA 1.395 54.457 53.050 0.020 0.000 0.714 480 N CB -0.825 37.687 38.487 0.040 0.000 0.959 480 N HN 1.136 nan 8.380 nan 0.000 0.544 481 G N -2.808 106.004 108.800 0.019 0.000 2.205 481 G HA2 -0.322 3.639 3.960 0.001 0.000 0.261 481 G HA3 -0.322 3.639 3.960 0.001 0.000 0.261 481 G C 0.217 175.190 174.900 0.122 0.000 0.980 481 G CA 0.701 45.803 45.100 0.003 0.000 0.632 481 G HN 0.546 nan 8.290 nan 0.000 0.533 482 T N 1.850 116.494 114.554 0.150 0.000 2.771 482 T HA 0.530 4.881 4.350 0.001 0.000 0.291 482 T C 0.244 175.049 174.700 0.175 0.000 0.954 482 T CA -0.371 61.821 62.100 0.153 0.000 1.045 482 T CB 1.993 70.917 68.868 0.094 0.000 0.917 482 T HN 0.641 nan 8.240 nan 0.000 0.484 483 L N 4.458 125.753 121.223 0.120 0.000 2.513 483 L HA 0.148 4.489 4.340 0.001 0.000 0.272 483 L C 0.327 177.109 176.870 -0.147 0.000 1.187 483 L CA 0.504 55.216 54.840 -0.212 0.000 0.895 483 L CB -0.097 41.818 42.059 -0.239 0.000 1.147 483 L HN 0.761 nan 8.230 nan 0.000 0.483 484 Y N 4.507 124.568 120.300 -0.397 0.000 2.472 484 Y HA 0.327 4.877 4.550 0.000 0.000 0.288 484 Y C 0.671 176.316 175.900 -0.424 0.000 1.154 484 Y CA 0.146 58.031 58.100 -0.358 0.000 1.238 484 Y CB 0.494 38.705 38.460 -0.415 0.000 1.287 484 Y HN 0.616 nan 8.280 nan 0.000 0.524 485 K N 0.756 120.786 120.400 -0.616 0.000 2.502 485 K HA 0.351 4.671 4.320 0.001 0.000 0.257 485 K C -2.057 174.032 176.600 -0.853 0.000 0.938 485 K CA -0.700 55.057 56.287 -0.883 0.000 0.819 485 K CB 1.659 33.464 32.500 -1.158 0.000 1.333 485 K HN 0.116 nan 8.250 nan 0.000 0.434 486 N N 1.319 119.517 118.700 -0.836 0.000 2.272 486 N HA 0.533 5.274 4.740 0.001 0.000 0.305 486 N C -1.601 173.577 175.510 -0.553 0.000 1.103 486 N CA -0.628 52.118 53.050 -0.508 0.000 0.791 486 N CB 1.188 39.493 38.487 -0.303 0.000 1.356 486 N HN 0.328 nan 8.380 nan 0.000 0.486 487 W N -0.032 121.219 121.300 -0.083 0.000 3.127 487 W HA 0.384 5.049 4.660 0.009 0.000 0.330 487 W C -0.974 175.525 176.519 -0.033 0.000 1.187 487 W CA -0.486 56.831 57.345 -0.047 0.000 1.198 487 W CB 2.213 31.657 29.460 -0.026 0.000 1.408 487 W HN 0.220 nan 8.180 nan 0.000 0.529 488 T N 2.518 117.202 114.554 0.218 0.000 2.786 488 T HA 0.462 4.813 4.350 0.001 0.000 0.283 488 T C -0.290 174.478 174.700 0.113 0.000 0.992 488 T CA -0.397 61.775 62.100 0.121 0.000 0.954 488 T CB 1.396 70.305 68.868 0.068 0.000 0.934 488 T HN 0.287 nan 8.240 nan 0.000 0.440 489 V N 1.202 121.163 119.914 0.078 0.000 2.960 489 V HA 0.999 5.120 4.120 0.001 0.000 0.315 489 V C -0.277 175.830 176.094 0.022 0.000 1.087 489 V CA -1.062 61.263 62.300 0.041 0.000 0.982 489 V CB 2.114 33.941 31.823 0.007 0.000 1.039 489 V HN 0.866 nan 8.190 nan 0.000 0.437 490 S N 3.213 118.918 115.700 0.009 0.000 2.503 490 S HA 0.898 5.369 4.470 0.001 0.000 0.301 490 S C -0.965 173.630 174.600 -0.009 0.000 1.087 490 S CA -0.748 57.453 58.200 0.001 0.000 1.042 490 S CB 1.377 64.578 63.200 0.001 0.000 1.043 490 S HN 0.924 nan 8.310 nan 0.000 0.489 491 L N 1.916 123.133 121.223 -0.011 0.000 2.455 491 L HA 0.709 5.049 4.340 0.001 0.000 0.264 491 L C 0.652 177.510 176.870 -0.019 0.000 0.968 491 L CA -0.779 54.051 54.840 -0.016 0.000 0.827 491 L CB 2.390 44.441 42.059 -0.014 0.000 1.317 491 L HN 0.972 nan 8.230 nan 0.000 0.407 492 G N 1.498 110.285 108.800 -0.022 0.000 2.543 492 G HA2 0.580 4.541 3.960 0.001 0.000 0.290 492 G HA3 0.580 4.541 3.960 0.001 0.000 0.290 492 G C -2.684 172.200 174.900 -0.027 0.000 1.310 492 G CA -1.214 43.871 45.100 -0.026 0.000 1.025 492 G HN 0.324 nan 8.290 nan 0.000 0.502 493 P HA 0.102 nan 4.420 nan 0.000 0.268 493 P C -0.498 176.787 177.300 -0.025 0.000 1.205 493 P CA 0.080 63.160 63.100 -0.033 0.000 0.771 493 P CB 0.616 32.290 31.700 -0.044 0.000 0.858 494 K N -0.288 120.101 120.400 -0.019 0.000 3.356 494 K HA -0.229 4.091 4.320 0.001 0.000 0.270 494 K C 0.262 176.851 176.600 -0.017 0.000 0.901 494 K CA 1.018 57.296 56.287 -0.015 0.000 0.688 494 K CB -1.050 31.441 32.500 -0.015 0.000 1.460 494 K HN 0.638 nan 8.250 nan 0.000 0.458 495 E N 0.883 121.071 120.200 -0.019 0.000 2.277 495 E HA 0.368 4.719 4.350 0.001 0.000 0.266 495 E C -1.288 175.296 176.600 -0.028 0.000 0.901 495 E CA -0.775 55.610 56.400 -0.025 0.000 0.782 495 E CB 1.858 31.543 29.700 -0.026 0.000 1.228 495 E HN 0.287 nan 8.360 nan 0.000 0.424 496 E N 2.768 122.943 120.200 -0.041 0.000 2.256 496 E HA 0.350 4.701 4.350 0.001 0.000 0.268 496 E C -1.509 175.043 176.600 -0.079 0.000 0.877 496 E CA -0.670 55.697 56.400 -0.054 0.000 0.757 496 E CB 1.484 31.147 29.700 -0.061 0.000 1.183 496 E HN 0.312 nan 8.360 nan 0.000 0.418 497 K N 2.199 122.548 120.400 -0.085 0.000 2.316 497 K HA 0.476 4.796 4.320 0.001 0.000 0.251 497 K C -1.242 175.276 176.600 -0.137 0.000 0.934 497 K CA -0.932 55.293 56.287 -0.103 0.000 0.802 497 K CB 2.437 34.886 32.500 -0.083 0.000 1.171 497 K HN 0.236 nan 8.250 nan 0.000 0.426 498 V N 4.654 124.474 119.914 -0.156 0.000 2.347 498 V HA 0.329 4.449 4.120 0.001 0.000 0.280 498 V C -0.216 175.810 176.094 -0.114 0.000 1.021 498 V CA -0.800 61.411 62.300 -0.147 0.000 0.847 498 V CB 0.797 32.492 31.823 -0.213 0.000 0.990 498 V HN 0.565 nan 8.190 nan 0.000 0.444 499 L N 4.869 125.996 121.223 -0.161 0.000 2.343 499 L HA 0.768 5.108 4.340 0.001 0.000 0.275 499 L C 0.466 177.282 176.870 -0.091 0.000 1.056 499 L CA -0.251 54.411 54.840 -0.297 0.000 0.804 499 L CB 1.993 43.534 42.059 -0.863 0.000 1.203 499 L HN 0.770 nan 8.230 nan 0.000 0.440 500 T N -0.613 113.981 114.554 0.066 0.000 2.900 500 T HA 0.784 5.135 4.350 0.001 0.000 0.295 500 T C -0.758 174.239 174.700 0.494 0.000 1.044 500 T CA -0.648 61.569 62.100 0.196 0.000 0.995 500 T CB 1.885 70.816 68.868 0.104 0.000 1.072 500 T HN 0.435 nan 8.240 nan 0.000 0.473 501 F N -0.366 119.790 119.950 0.343 0.000 2.645 501 F HA 0.766 5.293 4.527 -0.000 0.000 0.310 501 F C -1.276 174.745 175.800 0.367 0.000 1.102 501 F CA -1.312 56.938 58.000 0.416 0.000 0.952 501 F CB 1.172 40.517 39.000 0.576 0.000 1.326 501 F HN 0.663 nan 8.300 nan 0.000 0.456 502 N N 0.455 119.446 118.700 0.486 0.000 2.370 502 N HA 0.563 5.303 4.740 0.001 0.000 0.303 502 N C -2.329 173.562 175.510 0.636 0.000 1.103 502 N CA -0.601 52.664 53.050 0.359 0.000 0.848 502 N CB 1.895 40.528 38.487 0.243 0.000 1.235 502 N HN 0.785 nan 8.380 nan 0.000 0.496 503 W N 1.447 122.896 121.300 0.247 0.000 3.259 503 W HA 0.378 5.039 4.660 0.000 0.000 0.331 503 W C -1.627 174.934 176.519 0.070 0.000 1.144 503 W CA -0.533 56.912 57.345 0.166 0.000 1.227 503 W CB 1.257 30.718 29.460 0.002 0.000 1.371 503 W HN 0.236 nan 8.180 nan 0.000 0.491 504 T N 7.482 121.874 114.554 -0.270 0.000 2.963 504 T HA 0.334 4.684 4.350 0.001 0.000 0.343 504 T C -2.533 171.741 174.700 -0.710 0.000 1.146 504 T CA -1.127 60.711 62.100 -0.436 0.000 1.016 504 T CB 0.961 69.749 68.868 -0.135 0.000 1.046 504 T HN 0.060 nan 8.240 nan 0.000 0.496 505 P HA 0.091 nan 4.420 nan 0.000 0.265 505 P C 1.084 178.175 177.300 -0.347 0.000 1.193 505 P CA -0.064 62.476 63.100 -0.933 0.000 0.765 505 P CB 0.571 31.637 31.700 -1.056 0.000 0.823 506 T N -0.819 113.662 114.554 -0.123 0.000 3.037 506 T HA 0.132 4.483 4.350 0.001 0.000 0.251 506 T C 0.484 175.207 174.700 0.040 0.000 1.079 506 T CA 0.319 62.411 62.100 -0.012 0.000 1.067 506 T CB 0.125 69.028 68.868 0.058 0.000 0.948 506 T HN 0.399 nan 8.240 nan 0.000 0.496 507 Q N 0.906 120.769 119.800 0.106 0.000 2.377 507 Q HA 0.332 4.673 4.340 0.001 0.000 0.279 507 Q C -1.276 174.859 176.000 0.224 0.000 1.049 507 Q CA -0.969 54.924 55.803 0.150 0.000 0.825 507 Q CB 2.152 30.995 28.738 0.175 0.000 1.401 507 Q HN 0.407 nan 8.270 nan 0.000 0.404 508 E N 0.964 121.255 120.200 0.150 0.000 2.392 508 E HA 0.615 4.966 4.350 0.001 0.000 0.259 508 E C 0.100 176.809 176.600 0.182 0.000 1.108 508 E CA 0.175 56.671 56.400 0.161 0.000 0.916 508 E CB 1.035 30.785 29.700 0.083 0.000 0.989 508 E HN 0.763 nan 8.360 nan 0.000 0.432 512 R N 3.147 123.716 120.500 0.116 0.000 2.265 512 R HA 0.740 5.081 4.340 0.001 0.000 0.328 512 R C -1.671 174.642 176.300 0.022 0.000 0.969 512 R CA -0.574 55.564 56.100 0.064 0.000 0.832 512 R CB 0.501 30.814 30.300 0.021 0.000 1.139 512 R HN 0.546 nan 8.270 nan 0.000 0.457 513 I N 3.680 124.275 120.570 0.043 0.000 2.359 513 I HA 0.322 4.493 4.170 0.001 0.000 0.294 513 I C -0.380 175.777 176.117 0.066 0.000 0.987 513 I CA -0.266 61.023 61.300 -0.019 0.000 1.225 513 I CB 1.705 39.663 38.000 -0.071 0.000 1.366 513 I HN 0.615 nan 8.210 nan 0.000 0.466 514 N N 3.591 122.334 118.700 0.073 0.000 2.269 514 N HA 0.857 5.598 4.740 0.001 0.000 0.304 514 N C -1.249 174.363 175.510 0.170 0.000 1.072 514 N CA -0.698 52.423 53.050 0.118 0.000 0.802 514 N CB 2.156 40.694 38.487 0.084 0.000 1.348 514 N HN 0.703 nan 8.380 nan 0.000 0.484 515 A N 0.638 123.547 122.820 0.150 0.000 2.371 515 A HA 0.807 5.127 4.320 0.001 0.000 0.311 515 A C -0.564 177.109 177.584 0.149 0.000 1.068 515 A CA -0.596 51.528 52.037 0.146 0.000 0.744 515 A CB 0.940 20.000 19.000 0.101 0.000 1.239 515 A HN 0.585 nan 8.150 nan 0.000 0.435 516 T N -1.670 112.985 114.554 0.168 0.000 2.906 516 T HA 0.726 5.076 4.350 0.001 0.000 0.295 516 T C -1.142 173.626 174.700 0.113 0.000 1.075 516 T CA -0.745 61.441 62.100 0.143 0.000 1.005 516 T CB 1.419 70.402 68.868 0.192 0.000 1.136 516 T HN 1.722 nan 8.240 nan 0.000 0.498 517 V N 1.680 121.646 119.914 0.087 0.000 2.638 517 V HA 0.590 4.711 4.120 0.001 0.000 0.306 517 V C -0.618 175.515 176.094 0.066 0.000 1.052 517 V CA -0.105 62.238 62.300 0.072 0.000 0.885 517 V CB 1.268 33.123 31.823 0.052 0.000 0.999 517 V HN 1.273 nan 8.190 nan 0.000 0.424 518 D N 3.379 123.817 120.400 0.064 0.000 2.689 518 D HA -0.216 4.424 4.640 0.001 0.000 0.237 518 D C 1.072 177.407 176.300 0.058 0.000 1.148 518 D CA 1.624 55.658 54.000 0.057 0.000 0.656 518 D CB -0.607 40.224 40.800 0.052 0.000 1.050 518 D HN 0.893 nan 8.370 nan 0.000 0.426 519 E N -0.071 120.171 120.200 0.070 0.000 2.160 519 E HA -0.223 4.128 4.350 0.001 0.000 0.195 519 E C 1.684 178.316 176.600 0.054 0.000 0.991 519 E CA 1.402 57.844 56.400 0.070 0.000 0.810 519 E CB 0.117 29.879 29.700 0.103 0.000 0.742 519 E HN 0.663 nan 8.360 nan 0.000 0.466 520 E N 0.612 120.842 120.200 0.050 0.000 2.511 520 E HA -0.162 4.189 4.350 0.001 0.000 0.196 520 E C 0.108 176.730 176.600 0.036 0.000 1.066 520 E CA 0.454 56.877 56.400 0.039 0.000 0.871 520 E CB -0.509 29.212 29.700 0.035 0.000 0.863 520 E HN 0.096 nan 8.360 nan 0.000 0.520 521 N N 1.354 120.078 118.700 0.040 0.000 2.667 521 N HA -0.178 4.563 4.740 0.001 0.000 0.263 521 N C 0.224 175.759 175.510 0.041 0.000 1.038 521 N CA 1.095 54.169 53.050 0.041 0.000 0.749 521 N CB -1.314 37.195 38.487 0.035 0.000 0.892 521 N HN 0.403 nan 8.380 nan 0.000 0.546 522 T N -3.217 111.362 114.554 0.042 0.000 3.060 522 T HA 0.240 4.591 4.350 0.001 0.000 0.249 522 T C 0.727 175.454 174.700 0.046 0.000 1.079 522 T CA 0.402 62.526 62.100 0.039 0.000 1.013 522 T CB 0.404 69.292 68.868 0.032 0.000 0.975 522 T HN 0.468 nan 8.240 nan 0.000 0.518 523 V N 1.888 121.835 119.914 0.056 0.000 2.443 523 V HA 0.628 4.749 4.120 0.001 0.000 0.293 523 V C -0.564 175.595 176.094 0.107 0.000 1.021 523 V CA -1.023 61.320 62.300 0.071 0.000 0.848 523 V CB 1.571 33.426 31.823 0.055 0.000 0.998 523 V HN 0.162 nan 8.190 nan 0.000 0.424 524 V N 7.078 127.088 119.914 0.160 0.000 2.529 524 V HA 0.332 4.452 4.120 0.001 0.000 0.292 524 V C 0.474 176.754 176.094 0.310 0.000 1.028 524 V CA 0.256 62.689 62.300 0.221 0.000 1.074 524 V CB 0.424 32.439 31.823 0.319 0.000 0.958 524 V HN 1.020 nan 8.190 nan 0.000 0.481 525 E N 3.290 123.589 120.200 0.165 0.000 2.339 525 E HA 0.458 4.808 4.350 0.001 0.000 0.262 525 E C 0.511 177.119 176.600 0.013 0.000 0.934 525 E CA -0.934 55.560 56.400 0.156 0.000 0.802 525 E CB 1.958 31.717 29.700 0.098 0.000 1.275 525 E HN 0.376 nan 8.360 nan 0.000 0.427 526 L N 0.356 121.596 121.223 0.028 0.000 2.093 526 L HA -0.011 4.329 4.340 0.001 0.000 0.208 526 L C 0.827 177.678 176.870 -0.031 0.000 1.085 526 L CA 0.826 55.638 54.840 -0.046 0.000 0.755 526 L CB -0.086 41.980 42.059 0.012 0.000 0.904 526 L HN 0.418 nan 8.230 nan 0.000 0.435 527 N N -0.214 118.488 118.700 0.003 0.000 2.461 527 N HA 0.090 4.831 4.740 0.001 0.000 0.284 527 N C -0.081 175.438 175.510 0.015 0.000 1.049 527 N CA -0.141 52.912 53.050 0.005 0.000 0.889 527 N CB 1.556 40.050 38.487 0.012 0.000 1.365 527 N HN -0.035 nan 8.380 nan 0.000 0.499 528 E N 2.103 122.309 120.200 0.009 0.000 2.474 528 E HA 0.132 4.483 4.350 0.001 0.000 0.195 528 E C -0.231 176.380 176.600 0.017 0.000 1.039 528 E CA 0.240 56.651 56.400 0.018 0.000 0.881 528 E CB 0.134 29.842 29.700 0.013 0.000 0.970 528 E HN 0.599 nan 8.360 nan 0.000 0.486 529 N N 1.717 120.425 118.700 0.014 0.000 2.238 529 N HA -0.010 4.730 4.740 0.001 0.000 0.222 529 N C 0.250 175.770 175.510 0.017 0.000 1.133 529 N CA -0.077 52.981 53.050 0.013 0.000 0.854 529 N CB 0.317 38.808 38.487 0.007 0.000 1.041 529 N HN 0.040 nan 8.380 nan 0.000 0.510 530 N N -0.638 118.076 118.700 0.023 0.000 2.433 530 N HA 0.124 4.865 4.740 0.001 0.000 0.270 530 N C -0.437 175.093 175.510 0.034 0.000 1.354 530 N CA -0.262 52.804 53.050 0.027 0.000 0.889 530 N CB -0.206 38.297 38.487 0.026 0.000 1.285 530 N HN -0.071 nan 8.380 nan 0.000 0.503 531 N N -0.415 118.306 118.700 0.035 0.000 2.268 531 N HA 0.172 4.913 4.740 0.001 0.000 0.204 531 N C -0.856 174.684 175.510 0.050 0.000 1.124 531 N CA 0.075 53.151 53.050 0.043 0.000 0.838 531 N CB 1.116 39.629 38.487 0.044 0.000 0.994 531 N HN 0.072 nan 8.380 nan 0.000 0.489 532 V N 0.044 119.985 119.914 0.046 0.000 2.709 532 V HA 0.853 4.974 4.120 0.001 0.000 0.308 532 V C -0.586 175.541 176.094 0.054 0.000 1.062 532 V CA -1.242 61.090 62.300 0.052 0.000 0.901 532 V CB 1.798 33.642 31.823 0.034 0.000 1.003 532 V HN 0.062 nan 8.190 nan 0.000 0.425 533 A N 2.554 125.416 122.820 0.070 0.000 2.413 533 A HA 0.958 5.279 4.320 0.001 0.000 0.307 533 A C -0.403 177.238 177.584 0.096 0.000 1.087 533 A CA -0.590 51.496 52.037 0.081 0.000 0.750 533 A CB 2.004 21.056 19.000 0.087 0.000 1.296 533 A HN 0.723 nan 8.150 nan 0.000 0.423 534 T N 1.013 115.633 114.554 0.110 0.000 2.886 534 T HA 0.636 4.987 4.350 0.001 0.000 0.292 534 T C -1.646 173.174 174.700 0.200 0.000 1.012 534 T CA -0.055 62.116 62.100 0.118 0.000 0.982 534 T CB 0.856 69.759 68.868 0.058 0.000 1.018 534 T HN 0.603 nan 8.240 nan 0.000 0.451 535 F N 2.462 122.431 119.950 0.031 0.000 2.653 535 F HA 0.390 4.917 4.527 -0.001 0.000 0.327 535 F C -1.332 174.502 175.800 0.056 0.000 1.195 535 F CA -0.850 57.182 58.000 0.053 0.000 0.993 535 F CB 1.296 40.343 39.000 0.077 0.000 1.259 535 F HN 0.375 nan 8.300 nan 0.000 0.478 536 D N 4.629 124.939 120.400 -0.150 0.000 2.210 536 D HA 0.531 5.172 4.640 0.001 0.000 0.249 536 D C -0.785 175.545 176.300 0.050 0.000 1.078 536 D CA 0.157 54.149 54.000 -0.013 0.000 0.875 536 D CB 2.343 43.110 40.800 -0.054 0.000 1.175 536 D HN 0.225 nan 8.370 nan 0.000 0.440 537 V N 1.222 121.286 119.914 0.251 0.000 2.656 537 V HA 0.380 4.500 4.120 0.001 0.000 0.307 537 V C -0.010 176.276 176.094 0.320 0.000 1.051 537 V CA -0.796 61.720 62.300 0.361 0.000 0.893 537 V CB 2.071 34.235 31.823 0.568 0.000 0.999 537 V HN 0.495 nan 8.190 nan 0.000 0.426 538 S N 3.554 119.400 115.700 0.243 0.000 2.429 538 S HA 0.650 5.121 4.470 0.001 0.000 0.302 538 S C -0.754 173.965 174.600 0.199 0.000 1.115 538 S CA -0.441 57.878 58.200 0.200 0.000 1.095 538 S CB 1.036 64.305 63.200 0.115 0.000 0.987 538 S HN 0.496 nan 8.310 nan 0.000 0.474 539 V N 6.539 126.597 119.914 0.241 0.000 2.370 539 V HA 0.609 4.730 4.120 0.001 0.000 0.283 539 V C 0.083 176.244 176.094 0.113 0.000 1.023 539 V CA -0.525 61.866 62.300 0.152 0.000 0.857 539 V CB 1.126 33.058 31.823 0.181 0.000 0.985 539 V HN 0.803 nan 8.190 nan 0.000 0.443 540 V N 3.515 123.462 119.914 0.055 0.000 3.001 540 V HA 0.694 4.815 4.120 0.001 0.000 0.314 540 V C -0.299 175.806 176.094 0.017 0.000 1.099 540 V CA -1.027 61.298 62.300 0.041 0.000 0.989 540 V CB 1.862 33.706 31.823 0.035 0.000 1.040 540 V HN 0.621 nan 8.190 nan 0.000 0.434 541 L N 1.919 123.152 121.223 0.017 0.000 2.479 541 L HA 0.736 5.077 4.340 0.001 0.000 0.248 541 L C 0.481 177.351 176.870 0.001 0.000 1.205 541 L CA -0.095 54.749 54.840 0.006 0.000 0.817 541 L CB 0.531 42.596 42.059 0.010 0.000 1.162 541 L HN 1.088 nan 8.230 nan 0.000 0.486 542 E N 0.000 120.198 120.200 -0.003 0.000 2.725 542 E HA 0.000 4.351 4.350 0.001 0.000 0.291 542 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 542 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 542 E HN 0.000 nan 8.360 nan 0.000 0.440