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 2v3s_1_A DATA FIRST_RESID 432 DATA SEQUENCE GPISLVLRLR NSKKELNDIR FEFTPGRDTA EGVSQELISA GLVDGRDLVI DATA SEQUENCE VAANLQKIVE EPQSNRSVTF KLASGVEGSD IPDDGKLIGF AQLSIS 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 3.965 3.960 0.008 0.000 0.244 432 G C 0.000 174.925 174.900 0.042 0.000 0.946 432 G CA 0.000 45.137 45.100 0.062 0.000 0.502 433 P HA 0.501 nan 4.420 nan 0.000 0.269 433 P C -0.669 176.665 177.300 0.055 0.000 1.215 433 P CA -0.102 63.033 63.100 0.058 0.000 0.780 433 P CB 0.986 32.708 31.700 0.036 0.000 0.898 434 I N 0.570 121.189 120.570 0.082 0.000 2.433 434 I HA 0.146 4.321 4.170 0.008 0.000 0.292 434 I C 0.176 176.283 176.117 -0.018 0.000 1.001 434 I CA -0.592 60.728 61.300 0.034 0.000 1.119 434 I CB 1.764 39.788 38.000 0.041 0.000 1.289 434 I HN 0.207 nan 8.210 nan 0.000 0.438 435 S N 6.999 122.663 115.700 -0.059 0.000 2.430 435 S HA 0.588 5.063 4.470 0.008 0.000 0.289 435 S C -0.233 174.251 174.600 -0.194 0.000 1.143 435 S CA -0.485 57.651 58.200 -0.108 0.000 1.067 435 S CB 0.364 63.526 63.200 -0.065 0.000 0.964 435 S HN 0.314 nan 8.310 nan 0.000 0.485 436 L N 3.060 124.048 121.223 -0.393 0.000 2.303 436 L HA 0.766 5.111 4.340 0.008 0.000 0.266 436 L C -0.827 175.757 176.870 -0.477 0.000 1.011 436 L CA -0.971 53.557 54.840 -0.520 0.000 0.818 436 L CB 1.765 43.304 42.059 -0.866 0.000 1.326 436 L HN 0.275 nan 8.230 nan 0.000 0.435 437 V N 2.121 121.890 119.914 -0.241 0.000 2.577 437 V HA 0.371 4.496 4.120 0.008 0.000 0.303 437 V C -0.845 175.318 176.094 0.114 0.000 1.042 437 V CA -0.518 61.760 62.300 -0.036 0.000 0.872 437 V CB 2.044 33.863 31.823 -0.006 0.000 0.998 437 V HN 0.421 nan 8.190 nan 0.000 0.423 438 L N 5.194 126.590 121.223 0.288 0.000 2.265 438 L HA 0.623 4.968 4.340 0.008 0.000 0.289 438 L C -0.016 176.945 176.870 0.152 0.000 1.033 438 L CA -0.060 54.948 54.840 0.279 0.000 0.814 438 L CB 0.966 43.243 42.059 0.363 0.000 1.203 438 L HN 0.756 nan 8.230 nan 0.000 0.423 439 R N 7.240 127.793 120.500 0.088 0.000 2.295 439 R HA 0.757 5.102 4.340 0.008 0.000 0.324 439 R C -1.642 174.663 176.300 0.008 0.000 0.968 439 R CA -0.580 55.544 56.100 0.040 0.000 0.837 439 R CB 0.758 31.067 30.300 0.016 0.000 1.133 439 R HN 0.736 nan 8.270 nan 0.000 0.450 440 L N 0.745 121.978 121.223 0.016 0.000 2.775 440 L HA 0.553 4.898 4.340 0.008 0.000 0.263 440 L C -1.522 175.355 176.870 0.012 0.000 1.017 440 L CA -0.998 53.843 54.840 0.003 0.000 0.891 440 L CB 1.546 43.609 42.059 0.008 0.000 1.482 440 L HN 0.678 nan 8.230 nan 0.000 0.410 441 R N 1.922 122.428 120.500 0.010 0.000 2.490 441 R HA 0.328 4.673 4.340 0.008 0.000 0.280 441 R C 0.166 176.475 176.300 0.014 0.000 1.077 441 R CA -0.375 55.732 56.100 0.012 0.000 1.065 441 R CB 0.694 31.001 30.300 0.012 0.000 1.003 441 R HN 0.830 nan 8.270 nan 0.000 0.470 442 N N -0.034 118.674 118.700 0.014 0.000 2.381 442 N HA 0.015 4.760 4.740 0.008 0.000 0.289 442 N C 0.263 175.780 175.510 0.011 0.000 1.288 442 N CA -0.426 52.632 53.050 0.013 0.000 0.960 442 N CB 0.091 38.586 38.487 0.013 0.000 1.116 442 N HN 0.266 nan 8.380 nan 0.000 0.557 443 S N -1.190 114.515 115.700 0.009 0.000 2.481 443 S HA 0.009 4.484 4.470 0.008 0.000 0.231 443 S C 0.980 175.584 174.600 0.007 0.000 0.996 443 S CA 0.640 58.845 58.200 0.008 0.000 0.942 443 S CB -0.261 62.943 63.200 0.006 0.000 0.768 443 S HN 0.518 nan 8.310 nan 0.000 0.520 444 K N 0.920 121.324 120.400 0.007 0.000 2.417 444 K HA 0.184 4.510 4.320 0.008 0.000 0.196 444 K C -0.001 176.604 176.600 0.007 0.000 1.023 444 K CA 0.023 56.314 56.287 0.007 0.000 1.122 444 K CB 0.132 32.636 32.500 0.006 0.000 0.850 444 K HN 0.167 nan 8.250 nan 0.000 0.521 445 K N 0.676 121.081 120.400 0.008 0.000 3.281 445 K HA -0.190 4.135 4.320 0.008 0.000 0.295 445 K C -1.069 175.536 176.600 0.008 0.000 1.233 445 K CA 0.868 57.161 56.287 0.009 0.000 0.866 445 K CB -1.481 31.024 32.500 0.008 0.000 1.265 445 K HN 0.373 nan 8.250 nan 0.000 0.482 446 E N 1.085 121.289 120.200 0.008 0.000 2.229 446 E HA 0.213 4.568 4.350 0.008 0.000 0.283 446 E C -0.241 176.365 176.600 0.009 0.000 1.030 446 E CA -0.752 55.653 56.400 0.008 0.000 0.836 446 E CB 0.850 30.555 29.700 0.008 0.000 1.068 446 E HN 0.052 nan 8.360 nan 0.000 0.401 447 L N 3.745 124.972 121.223 0.007 0.000 2.462 447 L HA 0.092 4.437 4.340 0.008 0.000 0.272 447 L C -0.807 176.070 176.870 0.012 0.000 1.166 447 L CA 0.688 55.532 54.840 0.008 0.000 0.880 447 L CB -0.047 42.014 42.059 0.002 0.000 1.142 447 L HN 0.479 nan 8.230 nan 0.000 0.473 448 N N 2.295 121.006 118.700 0.018 0.000 2.229 448 N HA 0.438 5.183 4.740 0.008 0.000 0.298 448 N C -1.741 173.790 175.510 0.035 0.000 1.114 448 N CA -0.718 52.348 53.050 0.026 0.000 0.776 448 N CB 1.548 40.053 38.487 0.029 0.000 1.501 448 N HN 0.424 nan 8.380 nan 0.000 0.474 449 D N 1.201 121.625 120.400 0.040 0.000 2.392 449 D HA 0.359 5.004 4.640 0.008 0.000 0.228 449 D C -0.445 175.902 176.300 0.078 0.000 1.074 449 D CA -0.166 53.866 54.000 0.053 0.000 0.838 449 D CB 0.959 41.781 40.800 0.037 0.000 1.067 449 D HN 0.360 nan 8.370 nan 0.000 0.511 450 I N 2.814 123.456 120.570 0.120 0.000 2.297 450 I HA 0.252 4.427 4.170 0.008 0.000 0.291 450 I C 0.706 176.973 176.117 0.249 0.000 1.033 450 I CA -0.533 60.867 61.300 0.167 0.000 1.253 450 I CB 0.795 38.897 38.000 0.171 0.000 1.396 450 I HN -0.068 nan 8.210 nan 0.000 0.476 451 R N 6.603 127.217 120.500 0.190 0.000 2.357 451 R HA 0.682 5.027 4.340 0.008 0.000 0.296 451 R C -0.979 175.491 176.300 0.283 0.000 1.052 451 R CA -0.174 56.014 56.100 0.147 0.000 0.988 451 R CB 0.968 31.309 30.300 0.069 0.000 1.025 451 R HN 0.572 nan 8.270 nan 0.000 0.469 452 F N -1.926 118.056 119.950 0.054 0.000 2.703 452 F HA 0.426 4.956 4.527 0.005 0.000 0.308 452 F C -1.190 174.658 175.800 0.080 0.000 1.126 452 F CA -1.259 56.778 58.000 0.062 0.000 0.959 452 F CB 1.328 40.371 39.000 0.071 0.000 1.297 452 F HN 0.317 nan 8.300 nan 0.000 0.441 453 E N 1.706 122.017 120.200 0.184 0.000 2.242 453 E HA 0.517 4.872 4.350 0.008 0.000 0.275 453 E C -1.946 174.813 176.600 0.265 0.000 1.002 453 E CA -0.850 55.615 56.400 0.108 0.000 0.841 453 E CB 2.624 32.372 29.700 0.079 0.000 1.109 453 E HN 0.576 nan 8.360 nan 0.000 0.394 454 F N 1.042 121.026 119.950 0.058 0.000 2.539 454 F HA 0.274 4.801 4.527 0.001 0.000 0.318 454 F C -0.785 175.043 175.800 0.047 0.000 1.135 454 F CA -0.446 57.614 58.000 0.101 0.000 0.915 454 F CB 1.771 40.836 39.000 0.108 0.000 1.176 454 F HN 0.192 nan 8.300 nan 0.000 0.440 455 T N 7.512 121.956 114.554 -0.184 0.000 2.853 455 T HA 0.322 4.677 4.350 0.008 0.000 0.317 455 T C -2.632 172.047 174.700 -0.035 0.000 1.059 455 T CA -1.384 60.687 62.100 -0.049 0.000 0.954 455 T CB 0.856 69.677 68.868 -0.078 0.000 0.994 455 T HN 0.256 nan 8.240 nan 0.000 0.479 456 P HA 0.221 nan 4.420 nan 0.000 0.266 456 P C 1.202 178.549 177.300 0.078 0.000 1.195 456 P CA 0.916 64.140 63.100 0.206 0.000 0.768 456 P CB 0.453 32.264 31.700 0.185 0.000 0.838 457 G N 2.445 111.286 108.800 0.068 0.000 2.363 457 G HA2 -0.340 3.625 3.960 0.008 0.000 0.238 457 G HA3 -0.340 3.625 3.960 0.008 0.000 0.238 457 G C 1.254 176.147 174.900 -0.011 0.000 1.062 457 G CA 0.559 45.674 45.100 0.026 0.000 0.629 457 G HN 0.619 nan 8.290 nan 0.000 0.514 458 R N 0.467 120.935 120.500 -0.053 0.000 2.142 458 R HA 0.218 4.563 4.340 0.008 0.000 0.204 458 R C -0.122 176.088 176.300 -0.151 0.000 1.059 458 R CA 0.741 56.787 56.100 -0.090 0.000 1.055 458 R CB 0.249 30.492 30.300 -0.095 0.000 0.976 458 R HN 0.354 nan 8.270 nan 0.000 0.483 459 D N 0.844 121.061 120.400 -0.304 0.000 2.277 459 D HA 0.169 4.814 4.640 0.008 0.000 0.250 459 D C -0.434 175.719 176.300 -0.246 0.000 1.032 459 D CA 0.021 53.733 54.000 -0.480 0.000 0.947 459 D CB 2.020 42.093 40.800 -1.211 0.000 1.159 459 D HN 0.238 nan 8.370 nan 0.000 0.460 460 T N -3.149 111.383 114.554 -0.037 0.000 2.932 460 T HA 0.614 4.969 4.350 0.008 0.000 0.289 460 T C 1.006 175.960 174.700 0.423 0.000 1.039 460 T CA -0.676 61.570 62.100 0.244 0.000 1.024 460 T CB 1.834 70.771 68.868 0.114 0.000 1.090 460 T HN 0.208 nan 8.240 nan 0.000 0.496 461 A N 0.663 123.705 122.820 0.369 0.000 1.877 461 A HA -0.044 4.281 4.320 0.008 0.000 0.216 461 A C 2.189 179.853 177.584 0.134 0.000 1.186 461 A CA 2.038 54.209 52.037 0.223 0.000 0.620 461 A CB -1.190 17.830 19.000 0.034 0.000 0.822 461 A HN 1.022 nan 8.150 nan 0.000 0.443 462 E N -0.306 119.943 120.200 0.082 0.000 2.085 462 E HA -0.079 4.276 4.350 0.008 0.000 0.194 462 E C 1.973 178.595 176.600 0.036 0.000 0.994 462 E CA 1.573 57.996 56.400 0.038 0.000 0.801 462 E CB -0.600 29.113 29.700 0.022 0.000 0.743 462 E HN 0.448 nan 8.360 nan 0.000 0.453 463 G N 0.158 108.988 108.800 0.050 0.000 2.404 463 G HA2 -0.250 3.715 3.960 0.008 0.000 0.215 463 G HA3 -0.250 3.715 3.960 0.008 0.000 0.215 463 G C 1.698 176.605 174.900 0.012 0.000 1.174 463 G CA 0.822 45.933 45.100 0.018 0.000 0.780 463 G HN 0.313 nan 8.290 nan 0.000 0.537 464 V N 0.803 120.752 119.914 0.059 0.000 2.427 464 V HA -0.128 3.997 4.120 0.008 0.000 0.248 464 V C 2.866 178.940 176.094 -0.033 0.000 1.051 464 V CA 2.803 65.123 62.300 0.034 0.000 1.048 464 V CB -0.404 31.539 31.823 0.200 0.000 0.666 464 V HN 0.323 nan 8.190 nan 0.000 0.456 465 S N -0.166 115.535 115.700 0.002 0.000 2.370 465 S HA -0.265 4.210 4.470 0.008 0.000 0.226 465 S C 1.847 176.423 174.600 -0.040 0.000 1.033 465 S CA 2.028 60.209 58.200 -0.032 0.000 1.011 465 S CB -0.357 62.831 63.200 -0.019 0.000 0.852 465 S HN 0.764 nan 8.310 nan 0.000 0.457 466 Q N 0.721 120.506 119.800 -0.026 0.000 2.124 466 Q HA -0.144 4.201 4.340 0.008 0.000 0.202 466 Q C 2.168 178.145 176.000 -0.039 0.000 0.977 466 Q CA 1.169 56.956 55.803 -0.027 0.000 0.850 466 Q CB -0.217 28.510 28.738 -0.018 0.000 0.901 466 Q HN 0.628 nan 8.270 nan 0.000 0.429 467 E N 0.654 120.824 120.200 -0.051 0.000 2.085 467 E HA -0.196 4.159 4.350 0.008 0.000 0.194 467 E C 2.063 178.613 176.600 -0.083 0.000 0.994 467 E CA 0.893 57.254 56.400 -0.065 0.000 0.801 467 E CB -0.128 29.524 29.700 -0.080 0.000 0.743 467 E HN 0.316 nan 8.360 nan 0.000 0.453 468 L N 0.563 121.718 121.223 -0.112 0.000 2.046 468 L HA -0.213 4.132 4.340 0.008 0.000 0.208 468 L C 2.418 179.252 176.870 -0.060 0.000 1.077 468 L CA 1.005 55.776 54.840 -0.115 0.000 0.747 468 L CB -0.275 41.699 42.059 -0.141 0.000 0.896 468 L HN 0.160 nan 8.230 nan 0.000 0.432 469 I N -0.683 119.861 120.570 -0.044 0.000 2.202 469 I HA -0.278 3.897 4.170 0.008 0.000 0.242 469 I C 2.747 178.850 176.117 -0.023 0.000 1.091 469 I CA 1.514 62.798 61.300 -0.026 0.000 1.368 469 I CB -0.333 37.655 38.000 -0.020 0.000 1.058 469 I HN 0.323 nan 8.210 nan 0.000 0.410 470 S N 1.325 117.009 115.700 -0.027 0.000 2.419 470 S HA -0.126 4.349 4.470 0.008 0.000 0.233 470 S C 2.045 176.632 174.600 -0.021 0.000 1.016 470 S CA 0.900 59.086 58.200 -0.022 0.000 0.974 470 S CB -0.542 62.644 63.200 -0.023 0.000 0.786 470 S HN 0.400 nan 8.310 nan 0.000 0.492 471 A N 0.923 123.726 122.820 -0.028 0.000 2.206 471 A HA 0.511 4.836 4.320 0.008 0.000 0.211 471 A C 1.821 179.396 177.584 -0.016 0.000 1.158 471 A CA 0.641 52.664 52.037 -0.024 0.000 0.761 471 A CB -1.328 17.652 19.000 -0.033 0.000 0.801 471 A HN 1.576 nan 8.150 nan 0.000 0.473 472 G N -1.173 107.618 108.800 -0.015 0.000 2.160 472 G HA2 -0.268 3.697 3.960 0.008 0.000 0.251 472 G HA3 -0.268 3.697 3.960 0.008 0.000 0.251 472 G C 0.639 175.536 174.900 -0.005 0.000 1.008 472 G CA 0.633 45.728 45.100 -0.008 0.000 0.724 472 G HN 0.483 nan 8.290 nan 0.000 0.514 473 L N -1.368 119.848 121.223 -0.011 0.000 2.354 473 L HA 0.330 4.675 4.340 0.008 0.000 0.212 473 L C 0.870 177.743 176.870 0.004 0.000 1.091 473 L CA 0.440 55.278 54.840 -0.004 0.000 0.828 473 L CB 0.367 42.417 42.059 -0.015 0.000 0.973 473 L HN 0.163 nan 8.230 nan 0.000 0.461 474 V N -0.552 119.362 119.914 -0.000 0.000 2.789 474 V HA 0.214 4.339 4.120 0.008 0.000 0.311 474 V C -0.592 175.507 176.094 0.008 0.000 1.073 474 V CA -1.054 61.254 62.300 0.014 0.000 0.921 474 V CB 2.541 34.374 31.823 0.016 0.000 1.009 474 V HN 0.009 nan 8.190 nan 0.000 0.426 475 D N 2.703 123.112 120.400 0.015 0.000 2.424 475 D HA 0.080 4.725 4.640 0.008 0.000 0.244 475 D C 1.317 177.620 176.300 0.005 0.000 1.134 475 D CA 0.718 54.722 54.000 0.008 0.000 0.881 475 D CB 2.130 42.935 40.800 0.009 0.000 1.191 475 D HN 0.725 nan 8.370 nan 0.000 0.445 476 G N 3.996 112.795 108.800 -0.001 0.000 2.462 476 G HA2 -0.274 3.691 3.960 0.008 0.000 0.220 476 G HA3 -0.274 3.691 3.960 0.008 0.000 0.220 476 G C 1.559 176.456 174.900 -0.005 0.000 1.121 476 G CA 0.368 45.465 45.100 -0.005 0.000 0.758 476 G HN 0.569 nan 8.290 nan 0.000 0.559 477 R N 0.144 120.642 120.500 -0.003 0.000 2.189 477 R HA -0.012 4.334 4.340 0.008 0.000 0.223 477 R C 1.087 177.385 176.300 -0.004 0.000 1.092 477 R CA 1.115 57.211 56.100 -0.005 0.000 0.989 477 R CB 0.051 30.347 30.300 -0.006 0.000 0.876 477 R HN 0.236 nan 8.270 nan 0.000 0.457 478 D N 0.259 120.661 120.400 0.004 0.000 2.339 478 D HA -0.040 4.605 4.640 0.008 0.000 0.217 478 D C 1.529 177.827 176.300 -0.004 0.000 1.050 478 D CA 0.054 54.063 54.000 0.015 0.000 0.856 478 D CB 0.234 41.064 40.800 0.051 0.000 0.922 478 D HN 0.061 nan 8.370 nan 0.000 0.518 479 L N 0.806 122.021 121.223 -0.014 0.000 1.978 479 L HA -0.233 4.112 4.340 0.008 0.000 0.218 479 L C 2.086 178.928 176.870 -0.045 0.000 1.075 479 L CA 1.773 56.597 54.840 -0.026 0.000 0.767 479 L CB -0.678 41.368 42.059 -0.020 0.000 0.890 479 L HN -0.112 nan 8.230 nan 0.000 0.434 480 V N -0.562 119.325 119.914 -0.044 0.000 2.295 480 V HA -0.274 3.851 4.120 0.008 0.000 0.246 480 V C 2.453 178.489 176.094 -0.096 0.000 1.049 480 V CA 1.973 64.239 62.300 -0.057 0.000 1.024 480 V CB -0.605 31.193 31.823 -0.041 0.000 0.648 480 V HN 0.542 nan 8.190 nan 0.000 0.447 481 I N -0.499 120.009 120.570 -0.104 0.000 2.315 481 I HA -0.127 4.048 4.170 0.008 0.000 0.248 481 I C 2.175 178.056 176.117 -0.393 0.000 1.117 481 I CA 1.417 62.609 61.300 -0.180 0.000 1.404 481 I CB -0.134 37.816 38.000 -0.083 0.000 1.071 481 I HN 0.054 nan 8.210 nan 0.000 0.419 482 V N 0.970 120.708 119.914 -0.293 0.000 2.358 482 V HA -0.237 3.888 4.120 0.008 0.000 0.246 482 V C 2.727 178.659 176.094 -0.269 0.000 1.047 482 V CA 1.677 63.759 62.300 -0.363 0.000 1.035 482 V CB -1.383 30.393 31.823 -0.079 0.000 0.658 482 V HN 0.537 nan 8.190 nan 0.000 0.452 483 A N 0.130 122.857 122.820 -0.156 0.000 1.908 483 A HA -0.184 4.141 4.320 0.008 0.000 0.218 483 A C 2.435 179.939 177.584 -0.134 0.000 1.181 483 A CA 2.303 54.279 52.037 -0.102 0.000 0.627 483 A CB -0.849 18.118 19.000 -0.056 0.000 0.818 483 A HN 0.578 nan 8.150 nan 0.000 0.445 484 A N 0.085 122.805 122.820 -0.166 0.000 1.877 484 A HA -0.221 4.104 4.320 0.008 0.000 0.216 484 A C 1.904 179.374 177.584 -0.189 0.000 1.186 484 A CA 2.014 53.960 52.037 -0.152 0.000 0.620 484 A CB -0.770 18.148 19.000 -0.137 0.000 0.822 484 A HN 0.640 nan 8.150 nan 0.000 0.443 485 N N -0.493 118.014 118.700 -0.321 0.000 2.270 485 N HA -0.005 4.740 4.740 0.008 0.000 0.181 485 N C 1.640 177.032 175.510 -0.196 0.000 1.016 485 N CA 0.936 53.796 53.050 -0.317 0.000 0.870 485 N CB -0.236 37.818 38.487 -0.721 0.000 0.979 485 N HN 0.523 nan 8.380 nan 0.000 0.431 486 L N 0.608 121.715 121.223 -0.193 0.000 2.046 486 L HA -0.234 4.111 4.340 0.008 0.000 0.208 486 L C 2.350 179.094 176.870 -0.210 0.000 1.077 486 L CA 1.442 56.196 54.840 -0.142 0.000 0.747 486 L CB -0.204 41.807 42.059 -0.080 0.000 0.896 486 L HN 0.176 nan 8.230 nan 0.000 0.432 487 Q N 0.723 120.423 119.800 -0.166 0.000 2.096 487 Q HA -0.307 4.038 4.340 0.008 0.000 0.204 487 Q C 2.147 178.071 176.000 -0.127 0.000 0.982 487 Q CA 2.339 58.055 55.803 -0.144 0.000 0.850 487 Q CB -0.262 28.425 28.738 -0.085 0.000 0.901 487 Q HN 0.442 nan 8.270 nan 0.000 0.422 488 K N -0.387 119.950 120.400 -0.105 0.000 2.032 488 K HA -0.160 4.165 4.320 0.008 0.000 0.209 488 K C 2.127 178.682 176.600 -0.074 0.000 1.048 488 K CA 1.639 57.882 56.287 -0.073 0.000 0.927 488 K CB -0.388 32.080 32.500 -0.055 0.000 0.712 488 K HN 0.416 nan 8.250 nan 0.000 0.441 489 I N 0.363 120.880 120.570 -0.089 0.000 2.353 489 I HA -0.196 3.979 4.170 0.008 0.000 0.248 489 I C 1.629 177.672 176.117 -0.124 0.000 1.119 489 I CA 0.733 61.984 61.300 -0.082 0.000 1.417 489 I CB 0.256 38.222 38.000 -0.056 0.000 1.078 489 I HN -0.001 nan 8.210 nan 0.000 0.421 490 V N 1.940 121.728 119.914 -0.209 0.000 2.667 490 V HA -0.201 3.924 4.120 0.008 0.000 0.252 490 V C 2.356 178.377 176.094 -0.123 0.000 1.065 490 V CA 1.892 64.043 62.300 -0.248 0.000 1.083 490 V CB -0.895 30.577 31.823 -0.585 0.000 0.692 490 V HN 0.597 nan 8.190 nan 0.000 0.468 491 E N 0.920 121.063 120.200 -0.095 0.000 2.152 491 E HA -0.156 4.199 4.350 0.008 0.000 0.192 491 E C 0.676 177.258 176.600 -0.030 0.000 0.983 491 E CA 0.975 57.348 56.400 -0.045 0.000 0.818 491 E CB 0.020 29.697 29.700 -0.037 0.000 0.758 491 E HN 0.513 nan 8.360 nan 0.000 0.467 492 E N 0.993 121.172 120.200 -0.036 0.000 3.108 492 E HA 0.161 4.516 4.350 0.008 0.000 0.228 492 E C -2.133 174.450 176.600 -0.028 0.000 1.176 492 E CA -2.029 54.357 56.400 -0.024 0.000 0.881 492 E CB 1.770 31.459 29.700 -0.017 0.000 1.354 492 E HN 0.082 nan 8.360 nan 0.000 0.400 493 P HA -0.117 nan 4.420 nan 0.000 0.237 493 P C 1.014 178.302 177.300 -0.020 0.000 1.178 493 P CA 0.687 63.768 63.100 -0.032 0.000 0.766 493 P CB 0.486 32.167 31.700 -0.032 0.000 0.876 494 Q N 0.385 120.177 119.800 -0.014 0.000 2.123 494 Q HA -0.009 4.336 4.340 0.008 0.000 0.196 494 Q C 2.297 178.292 176.000 -0.009 0.000 0.958 494 Q CA 1.738 57.535 55.803 -0.010 0.000 0.841 494 Q CB -1.356 nan 28.738 nan 0.000 0.915 494 Q HN 0.264 nan 8.270 nan 0.000 0.455 495 S N 1.704 117.398 115.700 -0.009 0.000 2.311 495 S HA -0.041 4.434 4.470 0.008 0.000 0.209 495 S C 0.875 175.471 174.600 -0.007 0.000 1.029 495 S CA 0.437 58.633 58.200 -0.007 0.000 0.968 495 S CB -0.150 63.046 63.200 -0.006 0.000 0.946 495 S HN 0.768 nan 8.310 nan 0.000 0.450 496 N N 2.650 121.344 118.700 -0.009 0.000 2.498 496 N HA 0.117 4.862 4.740 0.008 0.000 0.277 496 N C 0.494 176.000 175.510 -0.008 0.000 1.208 496 N CA 0.016 53.062 53.050 -0.006 0.000 1.029 496 N CB 0.409 38.890 38.487 -0.009 0.000 1.403 496 N HN 0.244 nan 8.380 nan 0.000 0.500 497 R N 0.136 120.634 120.500 -0.004 0.000 2.153 497 R HA 0.049 4.394 4.340 0.008 0.000 0.218 497 R C 0.445 176.745 176.300 0.000 0.000 1.072 497 R CA 0.411 56.507 56.100 -0.007 0.000 0.990 497 R CB 0.210 30.506 30.300 -0.007 0.000 0.889 497 R HN 0.305 nan 8.270 nan 0.000 0.452 498 S N -0.179 115.529 115.700 0.013 0.000 2.543 498 S HA 0.440 4.915 4.470 0.008 0.000 0.271 498 S C -1.438 173.195 174.600 0.055 0.000 1.148 498 S CA -0.606 57.612 58.200 0.030 0.000 0.914 498 S CB 1.795 65.005 63.200 0.018 0.000 1.096 498 S HN -0.133 nan 8.310 nan 0.000 0.471 499 V N 3.761 123.735 119.914 0.100 0.000 2.588 499 V HA 0.615 4.740 4.120 0.008 0.000 0.304 499 V C -0.313 175.913 176.094 0.221 0.000 1.042 499 V CA -0.514 61.883 62.300 0.161 0.000 0.877 499 V CB 2.143 34.073 31.823 0.178 0.000 0.996 499 V HN 0.919 nan 8.190 nan 0.000 0.425 500 T N 5.988 120.649 114.554 0.179 0.000 2.807 500 T HA 0.811 5.166 4.350 0.008 0.000 0.279 500 T C -0.789 174.063 174.700 0.254 0.000 0.993 500 T CA -0.228 61.926 62.100 0.089 0.000 0.970 500 T CB 0.892 69.769 68.868 0.014 0.000 0.950 500 T HN 0.563 nan 8.240 nan 0.000 0.441 501 F N -0.478 119.617 119.950 0.241 0.000 2.631 501 F HA 0.672 5.206 4.527 0.011 0.000 0.308 501 F C -0.472 175.341 175.800 0.023 0.000 1.097 501 F CA -1.616 56.484 58.000 0.167 0.000 0.952 501 F CB 1.110 40.144 39.000 0.056 0.000 1.307 501 F HN 0.174 nan 8.300 nan 0.000 0.450 502 K N 2.347 122.671 120.400 -0.127 0.000 2.414 502 K HA 0.345 4.670 4.320 0.008 0.000 0.272 502 K C -0.843 175.655 176.600 -0.171 0.000 0.993 502 K CA -0.243 55.642 56.287 -0.670 0.000 0.964 502 K CB 0.714 32.896 32.500 -0.531 0.000 0.925 502 K HN 0.620 nan 8.250 nan 0.000 0.487 503 L N 2.643 123.708 121.223 -0.264 0.000 2.264 503 L HA 0.155 4.500 4.340 0.008 0.000 0.289 503 L C 1.354 178.171 176.870 -0.090 0.000 1.044 503 L CA -0.375 54.422 54.840 -0.073 0.000 0.807 503 L CB 1.459 43.486 42.059 -0.052 0.000 1.192 503 L HN 0.848 nan 8.230 nan 0.000 0.425 504 A N 2.395 125.191 122.820 -0.040 0.000 1.917 504 A HA -0.224 4.101 4.320 0.008 0.000 0.219 504 A C 2.312 179.876 177.584 -0.033 0.000 1.182 504 A CA 2.296 54.310 52.037 -0.039 0.000 0.633 504 A CB -0.563 18.424 19.000 -0.022 0.000 0.819 504 A HN 0.865 nan 8.150 nan 0.000 0.448 505 S N -0.944 114.743 115.700 -0.021 0.000 2.442 505 S HA 0.054 4.529 4.470 0.008 0.000 0.236 505 S C 1.652 176.240 174.600 -0.020 0.000 1.007 505 S CA 1.167 59.358 58.200 -0.015 0.000 0.965 505 S CB -0.677 62.521 63.200 -0.004 0.000 0.773 505 S HN 0.768 nan 8.310 nan 0.000 0.504 506 G N 0.417 109.195 108.800 -0.037 0.000 3.088 506 G HA2 0.277 4.242 3.960 0.008 0.000 0.217 506 G HA3 0.277 4.242 3.960 0.008 0.000 0.217 506 G C 1.065 175.944 174.900 -0.035 0.000 1.159 506 G CA 0.193 45.273 45.100 -0.032 0.000 0.760 506 G HN 0.397 nan 8.290 nan 0.000 0.550 507 V N 0.947 120.835 119.914 -0.045 0.000 2.324 507 V HA -0.069 4.056 4.120 0.008 0.000 0.250 507 V C 2.709 178.795 176.094 -0.013 0.000 1.060 507 V CA 2.792 65.069 62.300 -0.038 0.000 1.042 507 V CB -0.342 31.457 31.823 -0.039 0.000 0.650 507 V HN 0.592 nan 8.190 nan 0.000 0.450 508 E N -0.764 119.431 120.200 -0.008 0.000 2.676 508 E HA 0.394 4.749 4.350 0.008 0.000 0.222 508 E C 1.343 177.945 176.600 0.003 0.000 0.968 508 E CA 0.440 56.840 56.400 0.000 0.000 1.090 508 E CB 0.490 nan 29.700 nan 0.000 1.066 508 E HN 0.581 nan 8.360 nan 0.000 0.496 509 G N -0.313 108.489 108.800 0.002 0.000 3.284 509 G HA2 0.469 4.434 3.960 0.008 0.000 0.251 509 G HA3 0.469 4.434 3.960 0.008 0.000 0.251 509 G C 1.159 176.064 174.900 0.007 0.000 0.913 509 G CA 0.890 45.993 45.100 0.004 0.000 1.947 509 G HN 1.410 nan 8.290 nan 0.000 0.635 510 S N 0.013 115.718 115.700 0.008 0.000 1.718 510 S HA -0.222 4.253 4.470 0.008 0.000 0.238 510 S C 0.510 175.118 174.600 0.012 0.000 0.893 510 S CA 1.289 59.495 58.200 0.009 0.000 1.410 510 S CB -1.549 nan 63.200 nan 0.000 1.761 510 S HN 0.475 nan 8.310 nan 0.000 0.531 511 D N 0.810 121.219 120.400 0.016 0.000 2.278 511 D HA 0.649 5.294 4.640 0.008 0.000 0.245 511 D C -0.163 176.155 176.300 0.030 0.000 1.052 511 D CA -0.413 53.599 54.000 0.021 0.000 0.834 511 D CB 1.228 42.042 40.800 0.023 0.000 1.194 511 D HN 0.435 nan 8.370 nan 0.000 0.481 512 I N 3.264 123.853 120.570 0.032 0.000 2.618 512 I HA 0.076 4.251 4.170 0.008 0.000 0.284 512 I C -1.945 174.215 176.117 0.072 0.000 1.146 512 I CA -1.189 60.137 61.300 0.044 0.000 1.425 512 I CB -0.009 38.013 38.000 0.037 0.000 1.383 512 I HN 0.063 nan 8.210 nan 0.000 0.562 513 P HA 0.022 nan 4.420 nan 0.000 0.264 513 P C -0.887 176.542 177.300 0.215 0.000 1.183 513 P CA 0.199 63.427 63.100 0.213 0.000 0.763 513 P CB 0.382 32.229 31.700 0.244 0.000 0.807 514 D N 2.108 122.626 120.400 0.197 0.000 2.470 514 D HA 0.008 4.653 4.640 0.008 0.000 0.233 514 D C 0.418 176.564 176.300 -0.257 0.000 1.372 514 D CA -0.329 53.655 54.000 -0.027 0.000 0.994 514 D CB 0.934 41.724 40.800 -0.017 0.000 1.377 514 D HN 0.316 nan 8.370 nan 0.000 0.586 515 D N 2.542 122.491 120.400 -0.752 0.000 2.144 515 D HA -0.130 4.515 4.640 0.008 0.000 0.200 515 D C 1.792 177.820 176.300 -0.453 0.000 0.978 515 D CA 1.082 54.419 54.000 -1.105 0.000 0.833 515 D CB -0.563 39.376 40.800 -1.436 0.000 0.961 515 D HN 0.557 nan 8.370 nan 0.000 0.470 516 G N 1.027 109.650 108.800 -0.295 0.000 2.663 516 G HA2 -0.337 3.628 3.960 0.008 0.000 0.222 516 G HA3 -0.337 3.628 3.960 0.008 0.000 0.222 516 G C 1.699 176.523 174.900 -0.125 0.000 1.146 516 G CA 1.350 46.352 45.100 -0.163 0.000 0.764 516 G HN 0.416 nan 8.290 nan 0.000 0.608 517 K N -0.877 119.457 120.400 -0.110 0.000 2.438 517 K HA 0.382 4.707 4.320 0.008 0.000 0.206 517 K C 0.379 176.955 176.600 -0.040 0.000 1.081 517 K CA -0.359 55.893 56.287 -0.058 0.000 1.053 517 K CB 0.742 33.218 32.500 -0.039 0.000 0.908 517 K HN 0.209 nan 8.250 nan 0.000 0.556 518 L N 2.195 123.382 121.223 -0.059 0.000 3.879 518 L HA -0.212 4.133 4.340 0.008 0.000 0.481 518 L C -0.745 176.156 176.870 0.051 0.000 1.232 518 L CA 0.498 55.337 54.840 -0.002 0.000 0.736 518 L CB -1.566 40.480 42.059 -0.022 0.000 1.511 518 L HN 0.229 nan 8.230 nan 0.000 0.830 519 I N 0.156 120.782 120.570 0.092 0.000 2.330 519 I HA 0.389 4.564 4.170 0.008 0.000 0.289 519 I C 1.449 177.686 176.117 0.199 0.000 1.001 519 I CA 0.399 61.761 61.300 0.104 0.000 1.193 519 I CB 1.529 39.570 38.000 0.068 0.000 1.345 519 I HN 0.402 nan 8.210 nan 0.000 0.461 520 G N 4.629 113.496 108.800 0.112 0.000 2.155 520 G HA2 -0.291 3.674 3.960 0.008 0.000 0.257 520 G HA3 -0.291 3.674 3.960 0.008 0.000 0.257 520 G C -0.214 174.636 174.900 -0.083 0.000 0.983 520 G CA 0.059 45.181 45.100 0.035 0.000 0.676 520 G HN 0.436 nan 8.290 nan 0.000 0.528 521 F N -0.130 119.769 119.950 -0.084 0.000 2.613 521 F HA 0.821 5.353 4.527 0.008 0.000 0.314 521 F C 0.329 175.967 175.800 -0.270 0.000 1.075 521 F CA -0.263 57.634 58.000 -0.171 0.000 0.945 521 F CB 2.124 41.031 39.000 -0.154 0.000 1.310 521 F HN 0.383 nan 8.300 nan 0.000 0.467 522 A N 1.269 123.857 122.820 -0.387 0.000 2.485 522 A HA 0.819 5.144 4.320 0.008 0.000 0.292 522 A C -1.693 175.460 177.584 -0.719 0.000 1.147 522 A CA -0.684 51.057 52.037 -0.494 0.000 0.750 522 A CB 2.252 20.997 19.000 -0.425 0.000 1.331 522 A HN 0.697 nan 8.150 nan 0.000 0.419 523 Q N 0.467 120.060 119.800 -0.345 0.000 2.305 523 Q HA 0.650 4.995 4.340 0.008 0.000 0.271 523 Q C -2.204 173.834 176.000 0.063 0.000 1.046 523 Q CA -0.435 55.278 55.803 -0.149 0.000 0.798 523 Q CB 1.686 30.381 28.738 -0.071 0.000 1.286 523 Q HN 0.724 nan 8.270 nan 0.000 0.435 524 L N 2.686 124.037 121.223 0.212 0.000 2.317 524 L HA 0.670 5.015 4.340 0.008 0.000 0.281 524 L C -0.603 176.330 176.870 0.105 0.000 1.024 524 L CA -0.347 54.621 54.840 0.214 0.000 0.810 524 L CB 1.973 44.210 42.059 0.298 0.000 1.240 524 L HN 0.832 nan 8.230 nan 0.000 0.427 525 S N 2.973 118.698 115.700 0.042 0.000 2.579 525 S HA 0.607 5.082 4.470 0.008 0.000 0.272 525 S C -0.874 173.700 174.600 -0.042 0.000 1.141 525 S CA -0.988 57.215 58.200 0.004 0.000 0.843 525 S CB 1.713 64.916 63.200 0.005 0.000 1.122 525 S HN 0.248 nan 8.310 nan 0.000 0.468 526 I N 2.559 123.104 120.570 -0.042 0.000 2.474 526 I HA 0.318 4.493 4.170 0.008 0.000 0.287 526 I C 1.392 177.478 176.117 -0.051 0.000 1.048 526 I CA 0.133 61.397 61.300 -0.059 0.000 1.383 526 I CB 1.187 39.162 38.000 -0.042 0.000 1.412 526 I HN 0.940 nan 8.210 nan 0.000 0.531 527 S N 0.000 115.661 115.700 -0.064 0.000 2.498 527 S HA 0.000 4.475 4.470 0.008 0.000 0.327 527 S CA 0.000 58.172 58.200 -0.048 0.000 1.107 527 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 527 S HN 0.000 nan 8.310 nan 0.000 0.517