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 3d5d_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLRLEGLSP KEIKKELL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.632 174.600 0.053 0.000 1.055 8 S CA 0.000 58.235 58.200 0.058 0.000 1.107 8 S CB 0.000 63.224 63.200 0.041 0.000 0.593 9 G N 0.320 109.136 108.800 0.027 0.000 4.496 9 G HA2 0.118 4.078 3.960 -0.000 0.000 0.211 9 G HA3 0.118 4.078 3.960 -0.000 0.000 0.211 9 G C -0.770 174.122 174.900 -0.013 0.000 0.831 9 G CA -0.488 44.617 45.100 0.009 0.000 0.815 9 G HN 0.349 nan 8.290 nan 0.000 0.528 10 K N 1.974 122.374 120.400 -0.000 0.000 2.165 10 K HA 0.341 4.660 4.320 -0.000 0.000 0.270 10 K C 0.285 176.881 176.600 -0.007 0.000 1.091 10 K CA 0.319 56.602 56.287 -0.007 0.000 1.019 10 K CB 0.204 32.709 32.500 0.007 0.000 1.101 10 K HN 0.105 nan 8.250 nan 0.000 0.397 11 R N 1.082 121.555 120.500 -0.044 0.000 2.909 11 R HA 0.219 4.559 4.340 -0.000 0.000 0.262 11 R C -2.072 174.158 176.300 -0.117 0.000 1.095 11 R CA -1.541 54.516 56.100 -0.073 0.000 0.965 11 R CB -0.176 30.080 30.300 -0.074 0.000 1.300 11 R HN 0.140 nan 8.270 nan 0.000 0.442 12 P HA -0.148 nan 4.420 nan 0.000 0.222 12 P C 1.372 178.576 177.300 -0.160 0.000 1.142 12 P CA 1.124 64.154 63.100 -0.116 0.000 0.788 12 P CB 0.183 31.824 31.700 -0.100 0.000 0.767 13 I N 0.355 120.752 120.570 -0.289 0.000 2.110 13 I HA -0.167 4.003 4.170 -0.000 0.000 0.236 13 I C 0.461 176.389 176.117 -0.315 0.000 1.068 13 I CA 1.142 62.099 61.300 -0.572 0.000 1.333 13 I CB -0.601 37.133 38.000 -0.444 0.000 1.054 13 I HN -0.207 nan 8.210 nan 0.000 0.402 14 V N 1.241 121.050 119.914 -0.176 0.000 6.244 14 V HA -0.178 3.942 4.120 -0.000 0.000 0.295 14 V C 0.181 176.220 176.094 -0.093 0.000 0.550 14 V CA 0.552 62.791 62.300 -0.103 0.000 0.756 14 V CB -3.006 28.770 31.823 -0.078 0.000 0.665 14 V HN 0.861 nan 8.190 nan 0.000 0.592 15 A N 2.730 125.502 122.820 -0.080 0.000 3.064 15 A HA 0.484 4.804 4.320 -0.000 0.000 0.339 15 A C 0.433 177.999 177.584 -0.029 0.000 1.078 15 A CA -0.476 51.528 52.037 -0.056 0.000 0.869 15 A CB 0.083 19.048 19.000 -0.058 0.000 1.067 15 A HN 0.612 nan 8.150 nan 0.000 0.480 16 N N 2.243 120.926 118.700 -0.028 0.000 2.315 16 N HA -0.028 4.712 4.740 -0.000 0.000 0.270 16 N C 0.505 175.993 175.510 -0.036 0.000 1.329 16 N CA 0.747 53.783 53.050 -0.023 0.000 0.860 16 N CB 0.670 39.142 38.487 -0.025 0.000 1.095 16 N HN 0.710 nan 8.380 nan 0.000 0.487 17 S N 2.950 118.627 115.700 -0.039 0.000 2.589 17 S HA 0.062 4.532 4.470 -0.000 0.000 0.306 17 S C 0.701 175.215 174.600 -0.143 0.000 1.221 17 S CA -0.748 57.392 58.200 -0.100 0.000 1.159 17 S CB -0.081 63.020 63.200 -0.166 0.000 0.990 17 S HN 0.424 nan 8.310 nan 0.000 0.514 18 I N 0.684 121.185 120.570 -0.114 0.000 2.428 18 I HA 0.436 4.606 4.170 -0.000 0.000 0.296 18 I C -0.185 175.859 176.117 -0.122 0.000 0.985 18 I CA -0.903 60.337 61.300 -0.101 0.000 1.260 18 I CB 0.731 38.694 38.000 -0.062 0.000 1.389 18 I HN 0.660 nan 8.210 nan 0.000 0.484 19 Q N 4.855 124.588 119.800 -0.112 0.000 2.259 19 Q HA 0.624 4.964 4.340 -0.000 0.000 0.246 19 Q C -0.832 175.130 176.000 -0.064 0.000 0.920 19 Q CA -0.497 55.244 55.803 -0.104 0.000 0.895 19 Q CB 1.850 30.531 28.738 -0.095 0.000 1.220 19 Q HN 0.630 nan 8.270 nan 0.000 0.439 20 R N -0.119 120.349 120.500 -0.052 0.000 2.844 20 R HA 0.418 4.758 4.340 -0.000 0.000 0.264 20 R C -1.215 175.070 176.300 -0.024 0.000 1.077 20 R CA -0.995 55.085 56.100 -0.033 0.000 0.953 20 R CB 1.029 31.312 30.300 -0.027 0.000 1.272 20 R HN 0.355 nan 8.270 nan 0.000 0.447 21 R N 0.211 120.701 120.500 -0.017 0.000 2.438 21 R HA 0.377 4.716 4.340 -0.000 0.000 0.287 21 R C -0.125 176.171 176.300 -0.007 0.000 1.077 21 R CA -0.283 55.811 56.100 -0.011 0.000 1.034 21 R CB 0.755 31.050 30.300 -0.008 0.000 0.993 21 R HN 0.789 nan 8.270 nan 0.000 0.459 22 G N 3.291 112.089 108.800 -0.004 0.000 2.866 22 G HA2 0.280 4.240 3.960 -0.000 0.000 0.318 22 G HA3 0.280 4.240 3.960 -0.000 0.000 0.318 22 G C -0.434 174.466 174.900 0.001 0.000 1.336 22 G CA -0.671 44.429 45.100 0.000 0.000 1.067 22 G HN 0.465 nan 8.290 nan 0.000 0.515 23 K N 1.393 121.794 120.400 0.001 0.000 2.206 23 K HA 0.771 5.091 4.320 -0.000 0.000 0.264 23 K C -0.354 176.248 176.600 0.002 0.000 0.967 23 K CA -0.736 55.552 56.287 0.001 0.000 0.844 23 K CB 2.648 35.148 32.500 0.000 0.000 1.099 23 K HN 0.275 nan 8.250 nan 0.000 0.441 24 A N 4.085 126.906 122.820 0.003 0.000 2.276 24 A HA 0.306 4.626 4.320 -0.000 0.000 0.300 24 A C -0.792 176.793 177.584 0.003 0.000 1.235 24 A CA -0.790 51.249 52.037 0.003 0.000 0.867 24 A CB 0.267 19.270 19.000 0.004 0.000 1.137 24 A HN 0.778 nan 8.150 nan 0.000 0.527 25 K N 2.344 122.746 120.400 0.002 0.000 2.274 25 K HA 0.459 4.779 4.320 -0.000 0.000 0.262 25 K C -0.272 176.329 176.600 0.002 0.000 0.961 25 K CA -0.604 55.684 56.287 0.002 0.000 0.833 25 K CB 2.508 35.010 32.500 0.002 0.000 1.102 25 K HN 0.773 nan 8.250 nan 0.000 0.436 26 R N 2.937 123.438 120.500 0.002 0.000 2.474 26 R HA 0.227 4.567 4.340 -0.000 0.000 0.295 26 R C -0.556 175.745 176.300 0.001 0.000 0.980 26 R CA -0.135 55.966 56.100 0.002 0.000 0.934 26 R CB 0.992 31.293 30.300 0.002 0.000 1.101 26 R HN 0.945 nan 8.270 nan 0.000 0.469 27 E N 2.310 122.511 120.200 0.001 0.000 2.050 27 E HA 0.095 4.445 4.350 -0.000 0.000 0.243 27 E C -0.976 175.624 176.600 0.001 0.000 1.580 27 E CA -0.165 56.236 56.400 0.001 0.000 0.976 27 E CB 0.049 29.750 29.700 0.001 0.000 1.509 27 E HN 0.580 nan 8.360 nan 0.000 0.520 28 G N -1.359 107.442 108.800 0.001 0.000 2.834 28 G HA2 0.465 4.425 3.960 -0.000 0.000 0.198 28 G HA3 0.465 4.425 3.960 -0.000 0.000 0.198 28 G C 0.992 175.893 174.900 0.001 0.000 1.070 28 G CA 1.109 46.209 45.100 0.001 0.000 0.771 28 G HN 1.439 nan 8.290 nan 0.000 0.601 29 G N -0.775 108.026 108.800 0.001 0.000 2.475 29 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.209 29 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.209 29 G C 0.545 175.445 174.900 0.001 0.000 1.127 29 G CA 0.398 45.499 45.100 0.001 0.000 0.681 29 G HN 1.044 nan 8.290 nan 0.000 0.517 30 V N 1.543 121.457 119.914 0.001 0.000 2.759 30 V HA 0.700 4.819 4.120 -0.000 0.000 0.342 30 V C 1.150 177.244 176.094 0.001 0.000 1.228 30 V CA 0.908 63.209 62.300 0.001 0.000 1.302 30 V CB -0.041 31.783 31.823 0.001 0.000 1.496 30 V HN 1.248 nan 8.190 nan 0.000 0.628 31 G N -0.079 108.721 108.800 0.001 0.000 2.647 31 G HA2 0.338 4.298 3.960 -0.000 0.000 0.212 31 G HA3 0.338 4.298 3.960 -0.000 0.000 0.212 31 G C 0.103 175.004 174.900 0.001 0.000 1.540 31 G CA 0.275 45.375 45.100 0.001 0.000 0.608 31 G HN 0.310 nan 8.290 nan 0.000 1.094 32 K N -1.058 119.342 120.400 0.001 0.000 2.886 32 K HA 0.491 4.811 4.320 -0.000 0.000 0.291 32 K C -2.135 174.465 176.600 0.001 0.000 1.057 32 K CA -0.629 55.659 56.287 0.001 0.000 0.797 32 K CB 1.606 34.106 32.500 0.001 0.000 1.490 32 K HN 0.088 nan 8.250 nan 0.000 0.365 33 K N 0.827 121.228 120.400 0.001 0.000 2.572 33 K HA 0.392 4.712 4.320 -0.000 0.000 0.263 33 K C -1.643 174.957 176.600 0.001 0.000 0.932 33 K CA -0.383 55.904 56.287 0.001 0.000 0.838 33 K CB 1.884 34.384 32.500 0.001 0.000 1.366 33 K HN 0.806 nan 8.250 nan 0.000 0.425 34 T N -1.521 113.033 114.554 0.001 0.000 2.654 34 T HA 0.744 5.094 4.350 -0.000 0.000 0.289 34 T C -0.363 174.338 174.700 0.001 0.000 1.062 34 T CA -0.519 61.581 62.100 0.001 0.000 1.041 34 T CB 1.530 70.398 68.868 0.001 0.000 1.417 34 T HN 0.669 nan 8.240 nan 0.000 0.510 35 T N -3.318 111.237 114.554 0.001 0.000 2.647 35 T HA 0.805 5.155 4.350 -0.000 0.000 0.295 35 T C -0.411 174.290 174.700 0.001 0.000 1.126 35 T CA -0.604 61.496 62.100 0.001 0.000 1.040 35 T CB 1.354 70.222 68.868 0.000 0.000 1.472 35 T HN 1.690 nan 8.240 nan 0.000 0.500 36 G N 0.595 109.395 108.800 0.001 0.000 2.107 36 G HA2 0.522 4.482 3.960 -0.000 0.000 0.297 36 G HA3 0.522 4.482 3.960 -0.000 0.000 0.297 36 G C -1.027 173.874 174.900 0.001 0.000 1.543 36 G CA -0.712 44.389 45.100 0.001 0.000 1.115 36 G HN 0.828 nan 8.290 nan 0.000 0.550 37 I N 1.878 122.449 120.570 0.001 0.000 2.488 37 I HA 0.672 4.841 4.170 -0.000 0.000 0.299 37 I C 0.646 176.763 176.117 0.000 0.000 0.984 37 I CA -0.459 60.841 61.300 -0.000 0.000 1.250 37 I CB 2.005 40.004 38.000 -0.001 0.000 1.389 37 I HN 0.575 nan 8.210 nan 0.000 0.488 38 S N 4.167 119.867 115.700 -0.000 0.000 2.656 38 S HA 0.578 5.047 4.470 -0.000 0.000 0.273 38 S C -1.132 173.466 174.600 -0.003 0.000 1.168 38 S CA -1.226 56.974 58.200 -0.000 0.000 0.817 38 S CB 1.940 65.141 63.200 0.002 0.000 1.146 38 S HN 0.456 nan 8.310 nan 0.000 0.475 39 K N 0.531 120.929 120.400 -0.004 0.000 2.206 39 K HA 0.602 4.922 4.320 -0.000 0.000 0.264 39 K C -0.678 175.917 176.600 -0.009 0.000 0.967 39 K CA -0.832 55.450 56.287 -0.009 0.000 0.844 39 K CB 1.457 33.950 32.500 -0.011 0.000 1.099 39 K HN 0.488 nan 8.250 nan 0.000 0.441 40 R N 2.625 123.115 120.500 -0.017 0.000 2.725 40 R HA 0.303 4.643 4.340 -0.000 0.000 0.277 40 R C -1.395 174.873 176.300 -0.053 0.000 0.987 40 R CA -0.801 55.288 56.100 -0.018 0.000 0.901 40 R CB 1.883 32.181 30.300 -0.004 0.000 1.207 40 R HN 0.720 nan 8.270 nan 0.000 0.463 41 R N 3.134 123.587 120.500 -0.078 0.000 2.198 41 R HA 0.203 4.543 4.340 -0.000 0.000 0.339 41 R C -0.717 175.427 176.300 -0.259 0.000 1.020 41 R CA -0.159 55.811 56.100 -0.217 0.000 0.864 41 R CB 0.801 30.903 30.300 -0.329 0.000 1.105 41 R HN 0.523 nan 8.270 nan 0.000 0.463 42 Q N 4.027 123.700 119.800 -0.211 0.000 2.389 42 Q HA 0.097 4.437 4.340 -0.000 0.000 0.244 42 Q C -1.062 174.844 176.000 -0.157 0.000 1.056 42 Q CA -0.215 55.519 55.803 -0.114 0.000 0.908 42 Q CB 0.695 29.402 28.738 -0.053 0.000 1.273 42 Q HN 0.531 nan 8.270 nan 0.000 0.471 43 Y N 3.430 123.731 120.300 0.001 0.000 2.326 43 Y HA 0.217 4.767 4.550 -0.000 0.000 0.333 43 Y C -1.517 174.384 175.900 0.001 0.000 1.240 43 Y CA -1.772 56.328 58.100 0.001 0.000 1.365 43 Y CB 0.224 38.686 38.460 0.002 0.000 1.289 43 Y HN 0.484 nan 8.280 nan 0.000 0.548 44 P HA 0.132 nan 4.420 nan 0.000 0.297 44 P C -1.118 176.233 177.300 0.084 0.000 1.319 44 P CA -0.700 62.452 63.100 0.088 0.000 0.810 44 P CB 0.785 32.514 31.700 0.049 0.000 0.947 45 N N 3.119 121.859 118.700 0.067 0.000 2.332 45 N HA 0.038 4.778 4.740 -0.000 0.000 0.274 45 N C -0.534 175.005 175.510 0.047 0.000 1.351 45 N CA -0.095 52.986 53.050 0.053 0.000 0.875 45 N CB -0.106 38.409 38.487 0.046 0.000 1.140 45 N HN 0.427 nan 8.380 nan 0.000 0.489 46 L N 3.115 124.363 121.223 0.041 0.000 2.406 46 L HA 0.448 4.788 4.340 -0.000 0.000 0.272 46 L C -1.353 175.539 176.870 0.036 0.000 0.980 46 L CA -0.759 54.105 54.840 0.040 0.000 0.831 46 L CB 1.445 43.528 42.059 0.039 0.000 1.253 46 L HN 0.478 nan 8.230 nan 0.000 0.406 47 Q N 3.380 123.208 119.800 0.048 0.000 2.445 47 Q HA 0.515 4.855 4.340 -0.000 0.000 0.281 47 Q C -1.266 174.773 176.000 0.064 0.000 1.101 47 Q CA -0.824 55.009 55.803 0.050 0.000 0.833 47 Q CB 2.330 31.100 28.738 0.054 0.000 1.416 47 Q HN 0.598 nan 8.270 nan 0.000 0.451 48 K N 0.483 120.919 120.400 0.060 0.000 2.143 48 K HA 0.559 4.879 4.320 -0.000 0.000 0.272 48 K C -0.740 175.913 176.600 0.089 0.000 1.001 48 K CA -0.548 55.779 56.287 0.067 0.000 0.915 48 K CB 1.218 33.743 32.500 0.041 0.000 1.047 48 K HN 0.188 nan 8.250 nan 0.000 0.458 49 V N 3.980 123.960 119.914 0.111 0.000 2.419 49 V HA 0.273 4.393 4.120 -0.000 0.000 0.287 49 V C -0.380 175.747 176.094 0.056 0.000 1.017 49 V CA -0.840 61.538 62.300 0.131 0.000 0.844 49 V CB 1.163 33.105 31.823 0.199 0.000 1.011 49 V HN 0.685 nan 8.190 nan 0.000 0.429 50 R N 2.508 123.026 120.500 0.030 0.000 2.404 50 R HA 0.830 5.169 4.340 -0.000 0.000 0.291 50 R C -0.833 175.448 176.300 -0.031 0.000 1.025 50 R CA -0.425 55.654 56.100 -0.036 0.000 0.991 50 R CB 2.147 32.435 30.300 -0.020 0.000 1.053 50 R HN 0.476 nan 8.270 nan 0.000 0.479 51 V N 2.858 122.711 119.914 -0.101 0.000 3.120 51 V HA 0.296 4.416 4.120 -0.000 0.000 0.303 51 V C 0.118 176.165 176.094 -0.079 0.000 1.238 51 V CA -0.835 61.409 62.300 -0.092 0.000 1.008 51 V CB 2.116 33.795 31.823 -0.240 0.000 1.064 51 V HN 0.741 nan 8.190 nan 0.000 0.434 52 R N 2.501 122.984 120.500 -0.028 0.000 2.107 52 R HA 0.160 4.500 4.340 -0.000 0.000 0.223 52 R C 0.503 176.781 176.300 -0.037 0.000 1.138 52 R CA 1.549 57.636 56.100 -0.022 0.000 0.900 52 R CB -0.991 29.314 30.300 0.008 0.000 0.814 52 R HN 1.227 nan 8.270 nan 0.000 0.437 53 V N 1.461 121.363 119.914 -0.021 0.000 3.677 53 V HA -0.181 3.939 4.120 -0.000 0.000 0.479 53 V C 1.017 177.103 176.094 -0.014 0.000 0.682 53 V CA 0.566 62.855 62.300 -0.017 0.000 1.977 53 V CB -1.931 29.871 31.823 -0.034 0.000 2.402 53 V HN 0.953 nan 8.190 nan 0.000 0.501 54 A N 2.777 125.595 122.820 -0.002 0.000 5.568 54 A HA -0.021 4.299 4.320 -0.000 0.000 0.322 54 A C 1.385 178.964 177.584 -0.008 0.000 1.802 54 A CA 1.911 53.947 52.037 -0.002 0.000 0.727 54 A CB -1.423 17.576 19.000 -0.002 0.000 1.362 54 A HN 2.724 nan 8.150 nan 0.000 0.396 55 G N -2.227 106.567 108.800 -0.010 0.000 2.606 55 G HA2 0.534 4.493 3.960 -0.000 0.000 0.252 55 G HA3 0.534 4.493 3.960 -0.000 0.000 0.252 55 G C 0.177 175.064 174.900 -0.022 0.000 1.206 55 G CA 0.923 46.015 45.100 -0.013 0.000 0.861 55 G HN 1.528 nan 8.290 nan 0.000 0.561 56 Q N -0.985 118.801 119.800 -0.023 0.000 0.510 56 Q HA -0.178 4.162 4.340 -0.000 0.000 0.336 56 Q C -0.097 175.878 176.000 -0.043 0.000 1.081 56 Q CA 1.385 57.169 55.803 -0.032 0.000 0.304 56 Q CB -0.768 27.947 28.738 -0.037 0.000 5.529 56 Q HN 0.832 nan 8.270 nan 0.000 0.334 57 E N -0.357 119.809 120.200 -0.058 0.000 2.518 57 E HA 0.884 5.234 4.350 -0.000 0.000 0.241 57 E C -0.253 176.272 176.600 -0.126 0.000 0.899 57 E CA -0.914 55.439 56.400 -0.079 0.000 0.888 57 E CB 1.691 31.351 29.700 -0.067 0.000 1.426 57 E HN 0.473 nan 8.360 nan 0.000 0.401 58 I N 0.627 121.088 120.570 -0.182 0.000 2.718 58 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 58 I C -1.717 174.152 176.117 -0.413 0.000 1.645 58 I CA -0.246 60.873 61.300 -0.303 0.000 1.030 58 I CB 1.843 39.619 38.000 -0.374 0.000 1.470 58 I HN 0.683 nan 8.210 nan 0.000 0.455 59 T N 3.393 117.694 114.554 -0.422 0.000 2.895 59 T HA 0.677 5.027 4.350 -0.000 0.000 0.283 59 T C -0.913 173.520 174.700 -0.445 0.000 1.014 59 T CA -0.460 61.441 62.100 -0.332 0.000 1.037 59 T CB 1.417 70.197 68.868 -0.147 0.000 1.006 59 T HN 0.362 nan 8.240 nan 0.000 0.468 60 F N 1.244 121.178 119.950 -0.027 0.000 2.577 60 F HA 0.421 4.948 4.527 -0.000 0.000 0.344 60 F C 0.715 176.511 175.800 -0.007 0.000 1.145 60 F CA -1.342 56.645 58.000 -0.022 0.000 0.996 60 F CB 1.915 40.895 39.000 -0.034 0.000 1.248 60 F HN 0.490 nan 8.300 nan 0.000 0.447 61 R N 3.368 123.983 120.500 0.191 0.000 4.559 61 R HA 0.244 4.584 4.340 -0.000 0.000 0.177 61 R C -0.833 175.522 176.300 0.092 0.000 1.875 61 R CA 0.080 56.245 56.100 0.108 0.000 1.509 61 R CB -0.510 29.833 30.300 0.072 0.000 1.395 61 R HN 0.490 nan 8.270 nan 0.000 0.830 62 V N 0.926 120.900 119.914 0.100 0.000 3.234 62 V HA 0.758 4.878 4.120 -0.000 0.000 0.317 62 V C 0.200 176.320 176.094 0.044 0.000 1.081 62 V CA -0.334 61.995 62.300 0.048 0.000 1.037 62 V CB 1.663 33.504 31.823 0.031 0.000 1.148 62 V HN 0.690 nan 8.190 nan 0.000 0.453 63 A N 2.016 124.850 122.820 0.022 0.000 2.246 63 A HA 0.727 5.047 4.320 -0.000 0.000 0.291 63 A C 1.255 178.882 177.584 0.072 0.000 1.103 63 A CA 0.290 52.349 52.037 0.036 0.000 0.844 63 A CB 0.514 19.515 19.000 0.002 0.000 1.136 63 A HN 1.526 nan 8.150 nan 0.000 0.500 64 A N -0.196 122.667 122.820 0.072 0.000 1.929 64 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 64 A C 2.431 180.072 177.584 0.094 0.000 1.176 64 A CA 2.127 54.208 52.037 0.074 0.000 0.628 64 A CB -1.074 17.960 19.000 0.057 0.000 0.816 64 A HN 1.155 nan 8.150 nan 0.000 0.444 65 S N -0.315 115.462 115.700 0.128 0.000 2.353 65 S HA -0.205 4.265 4.470 -0.000 0.000 0.222 65 S C 1.356 176.052 174.600 0.160 0.000 1.035 65 S CA 1.315 59.614 58.200 0.166 0.000 1.025 65 S CB -0.585 62.785 63.200 0.284 0.000 0.902 65 S HN 0.725 nan 8.310 nan 0.000 0.440 66 H N 0.523 119.597 119.070 0.006 0.000 2.640 66 H HA 0.300 4.856 4.556 -0.000 0.000 0.312 66 H C 1.238 176.571 175.328 0.009 0.000 1.110 66 H CA -0.058 55.988 56.048 -0.003 0.000 1.098 66 H CB -0.042 29.704 29.762 -0.026 0.000 1.485 66 H HN 0.413 nan 8.280 nan 0.000 0.526 67 I N 1.911 122.555 120.570 0.123 0.000 2.163 67 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 67 I C -0.184 176.031 176.117 0.164 0.000 1.081 67 I CA 0.770 62.151 61.300 0.135 0.000 1.353 67 I CB -1.257 36.816 38.000 0.121 0.000 1.054 67 I HN 0.248 nan 8.210 nan 0.000 0.407 68 P HA -0.219 nan 4.420 nan 0.000 0.215 68 P C 1.399 178.765 177.300 0.109 0.000 1.153 68 P CA 1.587 64.754 63.100 0.113 0.000 0.853 68 P CB -0.073 31.644 31.700 0.029 0.000 0.788 69 K N 0.297 120.723 120.400 0.043 0.000 2.144 69 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 69 K C 1.976 178.574 176.600 -0.004 0.000 1.047 69 K CA 1.265 57.557 56.287 0.009 0.000 0.927 69 K CB -1.287 31.218 32.500 0.009 0.000 0.716 69 K HN -0.050 nan 8.250 nan 0.000 0.454 70 V N -0.328 119.584 119.914 -0.002 0.000 2.223 70 V HA -0.262 3.857 4.120 -0.000 0.000 0.244 70 V C 1.867 177.942 176.094 -0.032 0.000 1.045 70 V CA 2.049 64.291 62.300 -0.095 0.000 1.000 70 V CB -0.681 31.085 31.823 -0.096 0.000 0.635 70 V HN 0.252 nan 8.190 nan 0.000 0.445 71 Y N 0.139 120.464 120.300 0.042 0.000 2.256 71 Y HA -0.189 4.360 4.550 -0.000 0.000 0.288 71 Y C 2.703 178.620 175.900 0.027 0.000 1.155 71 Y CA 1.675 59.803 58.100 0.047 0.000 1.203 71 Y CB -0.271 38.212 38.460 0.038 0.000 0.980 71 Y HN 0.250 nan 8.280 nan 0.000 0.530 72 E N 0.839 121.129 120.200 0.150 0.000 2.077 72 E HA -0.231 4.118 4.350 -0.000 0.000 0.193 72 E C 2.242 178.870 176.600 0.047 0.000 0.989 72 E CA 1.249 57.696 56.400 0.078 0.000 0.800 72 E CB -0.395 29.331 29.700 0.044 0.000 0.746 72 E HN 0.588 nan 8.360 nan 0.000 0.452 73 L N 0.273 121.510 121.223 0.023 0.000 2.093 73 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 73 L C 2.287 179.172 176.870 0.026 0.000 1.085 73 L CA 1.000 55.845 54.840 0.007 0.000 0.755 73 L CB -0.170 41.868 42.059 -0.034 0.000 0.904 73 L HN -0.085 nan 8.230 nan 0.000 0.435 74 V N 0.231 120.165 119.914 0.033 0.000 2.568 74 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 74 V C 2.541 178.662 176.094 0.046 0.000 1.072 74 V CA 1.900 64.222 62.300 0.037 0.000 1.084 74 V CB -0.704 31.131 31.823 0.020 0.000 0.676 74 V HN 0.514 nan 8.190 nan 0.000 0.469 75 E N 0.633 120.865 120.200 0.054 0.000 2.047 75 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 75 E C 2.385 179.005 176.600 0.032 0.000 0.987 75 E CA 0.989 57.416 56.400 0.046 0.000 0.799 75 E CB -0.150 29.579 29.700 0.048 0.000 0.752 75 E HN 0.396 nan 8.360 nan 0.000 0.449 76 R N 0.145 120.661 120.500 0.027 0.000 2.241 76 R HA -0.007 4.332 4.340 -0.000 0.000 0.224 76 R C 1.977 178.289 176.300 0.021 0.000 1.101 76 R CA 0.975 57.087 56.100 0.020 0.000 0.995 76 R CB -0.599 29.711 30.300 0.015 0.000 0.870 76 R HN 0.196 nan 8.270 nan 0.000 0.463 77 A N 1.445 124.280 122.820 0.025 0.000 2.067 77 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 77 A C 1.880 179.477 177.584 0.021 0.000 1.156 77 A CA 0.743 52.795 52.037 0.025 0.000 0.683 77 A CB -0.052 18.966 19.000 0.030 0.000 0.808 77 A HN 0.001 nan 8.150 nan 0.000 0.455 78 K N -0.111 120.302 120.400 0.022 0.000 2.147 78 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 78 K C 1.644 178.254 176.600 0.015 0.000 1.049 78 K CA 1.161 57.460 56.287 0.019 0.000 0.936 78 K CB -0.706 31.807 32.500 0.022 0.000 0.722 78 K HN 0.428 nan 8.250 nan 0.000 0.446 79 G N 0.840 109.649 108.800 0.015 0.000 3.279 79 G HA2 0.177 4.136 3.960 -0.000 0.000 0.230 79 G HA3 0.177 4.136 3.960 -0.000 0.000 0.230 79 G C 0.273 175.180 174.900 0.011 0.000 1.230 79 G CA -0.124 44.983 45.100 0.012 0.000 0.891 79 G HN 0.032 nan 8.290 nan 0.000 0.518 80 L N -0.910 120.321 121.223 0.012 0.000 2.323 80 L HA 0.602 4.942 4.340 -0.000 0.000 0.265 80 L C 0.024 176.900 176.870 0.010 0.000 1.012 80 L CA -1.264 53.583 54.840 0.011 0.000 0.820 80 L CB 2.548 44.616 42.059 0.014 0.000 1.334 80 L HN -0.049 nan 8.230 nan 0.000 0.427 81 R N 2.252 122.757 120.500 0.008 0.000 2.320 81 R HA 0.702 5.042 4.340 -0.000 0.000 0.319 81 R C -1.979 174.325 176.300 0.006 0.000 0.969 81 R CA -0.457 55.647 56.100 0.006 0.000 0.857 81 R CB 0.624 30.927 30.300 0.006 0.000 1.160 81 R HN 0.444 nan 8.270 nan 0.000 0.491 82 L N 1.890 123.116 121.223 0.005 0.000 2.415 82 L HA 0.684 5.024 4.340 -0.000 0.000 0.256 82 L C -0.581 176.289 176.870 0.001 0.000 1.010 82 L CA -0.784 54.057 54.840 0.003 0.000 0.826 82 L CB 2.116 44.177 42.059 0.004 0.000 1.405 82 L HN 0.748 nan 8.230 nan 0.000 0.410 83 E N -0.008 120.191 120.200 -0.001 0.000 2.383 83 E HA 0.465 4.815 4.350 -0.000 0.000 0.274 83 E C -1.012 175.586 176.600 -0.004 0.000 1.205 83 E CA -0.239 56.159 56.400 -0.003 0.000 0.912 83 E CB 1.323 31.022 29.700 -0.002 0.000 1.345 83 E HN 1.283 nan 8.360 nan 0.000 0.413 84 G N 2.251 111.047 108.800 -0.006 0.000 2.788 84 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.249 84 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.249 84 G C 0.113 175.008 174.900 -0.007 0.000 1.008 84 G CA 0.116 45.212 45.100 -0.006 0.000 1.220 84 G HN 1.050 nan 8.290 nan 0.000 0.506 85 L N -0.539 120.679 121.223 -0.010 0.000 3.642 85 L HA -0.200 4.140 4.340 -0.000 0.000 0.613 85 L C 0.722 177.584 176.870 -0.013 0.000 1.064 85 L CA 1.029 55.861 54.840 -0.012 0.000 1.039 85 L CB -1.427 40.626 42.059 -0.010 0.000 1.226 85 L HN 0.651 nan 8.230 nan 0.000 0.764 86 S N 0.995 116.685 115.700 -0.017 0.000 2.474 86 S HA 0.257 4.727 4.470 -0.000 0.000 0.224 86 S C -1.083 173.502 174.600 -0.027 0.000 1.209 86 S CA -0.663 57.526 58.200 -0.017 0.000 1.212 86 S CB 0.924 64.117 63.200 -0.013 0.000 1.137 86 S HN 0.459 nan 8.310 nan 0.000 0.446 87 P HA -0.190 nan 4.420 nan 0.000 0.205 87 P C 1.491 178.764 177.300 -0.045 0.000 1.193 87 P CA 1.225 64.299 63.100 -0.043 0.000 0.929 87 P CB 0.236 31.914 31.700 -0.036 0.000 0.772 88 K N 0.369 120.751 120.400 -0.030 0.000 2.025 88 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 88 K C 2.260 178.855 176.600 -0.008 0.000 1.049 88 K CA 1.623 57.898 56.287 -0.020 0.000 0.933 88 K CB -0.265 32.229 32.500 -0.011 0.000 0.714 88 K HN 0.159 nan 8.250 nan 0.000 0.438 89 E N 0.727 120.924 120.200 -0.006 0.000 2.219 89 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 89 E C 1.935 178.538 176.600 0.006 0.000 0.998 89 E CA 0.800 57.201 56.400 0.002 0.000 0.818 89 E CB -0.243 29.456 29.700 -0.000 0.000 0.741 89 E HN 0.255 nan 8.360 nan 0.000 0.477 90 I N 2.157 122.726 120.570 -0.002 0.000 2.179 90 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 90 I C 2.263 178.401 176.117 0.035 0.000 1.088 90 I CA 1.459 62.762 61.300 0.005 0.000 1.357 90 I CB -0.806 37.182 38.000 -0.020 0.000 1.051 90 I HN 0.133 nan 8.210 nan 0.000 0.409 91 K N 0.427 120.851 120.400 0.040 0.000 2.020 91 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 91 K C 2.144 178.805 176.600 0.102 0.000 1.050 91 K CA 1.688 58.047 56.287 0.120 0.000 0.929 91 K CB -0.230 32.341 32.500 0.119 0.000 0.714 91 K HN 0.032 nan 8.250 nan 0.000 0.443 92 K N 1.611 122.047 120.400 0.060 0.000 1.978 92 K HA -0.144 4.176 4.320 -0.000 0.000 0.214 92 K C 1.805 178.427 176.600 0.037 0.000 1.049 92 K CA 1.609 57.922 56.287 0.042 0.000 0.939 92 K CB -0.181 32.335 32.500 0.027 0.000 0.721 92 K HN 0.025 nan 8.250 nan 0.000 0.441 93 E N 0.029 120.247 120.200 0.030 0.000 2.501 93 E HA -0.141 4.209 4.350 -0.000 0.000 0.203 93 E C -0.101 176.518 176.600 0.033 0.000 1.072 93 E CA 0.328 56.743 56.400 0.025 0.000 0.885 93 E CB -0.101 29.610 29.700 0.018 0.000 0.813 93 E HN 0.095 nan 8.360 nan 0.000 0.556 94 L N 2.054 123.307 121.223 0.051 0.000 2.598 94 L HA 0.106 4.446 4.340 -0.000 0.000 0.241 94 L C 0.015 176.911 176.870 0.044 0.000 1.244 94 L CA -0.045 54.833 54.840 0.064 0.000 1.198 94 L CB -0.568 41.567 42.059 0.126 0.000 1.448 94 L HN -0.031 nan 8.230 nan 0.000 0.406 95 L N 0.000 121.238 121.223 0.024 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.846 54.840 0.010 0.000 0.813 95 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502