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 1zlh_1_B DATA FIRST_RESID 1 DATA SEQUENCE NEcVSKGFGc LPQSDcPQEA RLSYGGcSTV ccDLSKLTGc KGKGGEcNPL DATA SEQUENCE DRQcKELQAE SAScGKGQKc cVWL 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 1 N HA 0.000 nan 4.740 nan 0.000 0.000 1 N C 0.000 175.518 175.510 0.013 0.000 0.000 1 N CA 0.000 53.061 53.050 0.019 0.000 0.000 1 N CB 0.000 38.507 38.487 0.033 0.000 0.000 2 E N -0.456 119.756 120.200 0.020 0.000 2.085 2 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 2 E C 1.341 177.928 176.600 -0.022 0.000 0.994 2 E CA 1.914 58.306 56.400 -0.012 0.000 0.801 2 E CB -0.148 29.570 29.700 0.029 0.000 0.743 2 E HN 0.563 nan 8.360 nan 0.000 0.453 3 c N -0.104 118.552 118.600 0.093 0.000 2.388 3 c HA -0.148 4.422 4.570 -0.001 0.000 0.277 3 c C 2.666 176.849 174.090 0.154 0.000 1.210 3 c CA 1.323 57.768 56.329 0.193 0.000 1.743 3 c CB -0.972 41.653 42.510 0.191 0.000 2.047 3 c HN 0.401 nan 8.230 nan 0.000 0.458 4 V N 0.569 120.530 119.914 0.078 0.000 2.427 4 V HA -0.122 3.997 4.120 -0.001 0.000 0.248 4 V C 2.665 178.742 176.094 -0.029 0.000 1.051 4 V CA 2.371 64.692 62.300 0.034 0.000 1.048 4 V CB -0.735 31.102 31.823 0.023 0.000 0.666 4 V HN 0.631 nan 8.190 nan 0.000 0.456 5 S N -0.701 114.974 115.700 -0.041 0.000 2.423 5 S HA -0.099 4.371 4.470 -0.001 0.000 0.231 5 S C 1.845 176.371 174.600 -0.123 0.000 1.014 5 S CA 0.879 59.035 58.200 -0.074 0.000 0.965 5 S CB -0.163 63.000 63.200 -0.062 0.000 0.785 5 S HN 0.504 nan 8.310 nan 0.000 0.495 6 K N 0.226 120.534 120.400 -0.154 0.000 2.459 6 K HA 0.140 4.459 4.320 -0.001 0.000 0.193 6 K C 1.188 177.557 176.600 -0.384 0.000 1.030 6 K CA 0.655 56.813 56.287 -0.215 0.000 1.026 6 K CB 0.314 32.617 32.500 -0.328 0.000 0.809 6 K HN 0.450 nan 8.250 nan 0.000 0.504 7 G N 0.832 109.398 108.800 -0.389 0.000 2.143 7 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.175 7 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.175 7 G C 0.012 174.498 174.900 -0.691 0.000 1.004 7 G CA -0.414 44.351 45.100 -0.558 0.000 0.671 7 G HN 0.187 nan 8.290 nan 0.000 0.512 8 F N -0.130 119.832 119.950 0.019 0.000 2.840 8 F HA 0.850 5.376 4.527 -0.001 0.000 0.382 8 F C 1.062 176.886 175.800 0.040 0.000 1.304 8 F CA -0.274 57.756 58.000 0.050 0.000 1.120 8 F CB 1.165 40.231 39.000 0.110 0.000 1.607 8 F HN 0.325 nan 8.300 nan 0.000 0.482 9 G N -0.973 107.994 108.800 0.280 0.000 2.698 9 G HA2 0.464 4.423 3.960 -0.001 0.000 0.293 9 G HA3 0.464 4.423 3.960 -0.001 0.000 0.293 9 G C -2.222 172.753 174.900 0.125 0.000 1.437 9 G CA -0.744 44.447 45.100 0.151 0.000 0.852 9 G HN 0.709 nan 8.290 nan 0.000 0.499 10 c N 0.626 119.279 118.600 0.088 0.000 2.527 10 c HA 0.743 5.313 4.570 -0.001 0.000 0.396 10 c C 0.385 174.506 174.090 0.052 0.000 1.289 10 c CA -0.209 56.159 56.329 0.065 0.000 2.047 10 c CB -1.006 41.536 42.510 0.053 0.000 2.568 10 c HN 0.537 nan 8.230 nan 0.000 0.573 11 L N 3.676 124.924 121.223 0.041 0.000 2.424 11 L HA 0.444 4.784 4.340 -0.001 0.000 0.258 11 L C -2.458 174.425 176.870 0.023 0.000 0.995 11 L CA -1.883 52.976 54.840 0.032 0.000 0.821 11 L CB 2.248 44.326 42.059 0.032 0.000 1.383 11 L HN 0.294 nan 8.230 nan 0.000 0.410 12 P HA -0.023 nan 4.420 nan 0.000 0.265 12 P C 0.392 177.698 177.300 0.010 0.000 1.187 12 P CA 0.080 63.188 63.100 0.015 0.000 0.766 12 P CB 0.689 32.398 31.700 0.015 0.000 0.820 13 Q N 1.641 121.445 119.800 0.006 0.000 2.152 13 Q HA -0.182 4.157 4.340 -0.001 0.000 0.206 13 Q C 2.238 178.239 176.000 0.001 0.000 0.985 13 Q CA 2.226 58.030 55.803 0.000 0.000 0.863 13 Q CB -1.424 27.312 28.738 -0.002 0.000 0.904 13 Q HN 0.799 nan 8.270 nan 0.000 0.422 14 S N 0.157 115.859 115.700 0.004 0.000 2.474 14 S HA -0.108 4.362 4.470 -0.001 0.000 0.235 14 S C 0.888 175.493 174.600 0.007 0.000 0.997 14 S CA 1.229 59.432 58.200 0.005 0.000 0.949 14 S CB -0.024 63.180 63.200 0.007 0.000 0.766 14 S HN 0.476 nan 8.310 nan 0.000 0.517 15 D N 0.069 120.474 120.400 0.009 0.000 2.369 15 D HA 0.244 4.883 4.640 -0.001 0.000 0.211 15 D C -0.450 175.856 176.300 0.010 0.000 1.077 15 D CA -0.031 53.977 54.000 0.012 0.000 0.842 15 D CB 0.607 41.418 40.800 0.018 0.000 0.947 15 D HN 0.379 nan 8.370 nan 0.000 0.509 16 c N 2.489 121.092 118.600 0.004 0.000 2.455 16 c HA 0.421 4.990 4.570 -0.001 0.000 0.321 16 c C -2.491 171.593 174.090 -0.010 0.000 1.102 16 c CA -2.028 54.300 56.329 -0.001 0.000 1.413 16 c CB 0.025 42.533 42.510 -0.004 0.000 1.952 16 c HN -0.039 nan 8.230 nan 0.000 0.428 17 P HA 0.086 nan 4.420 nan 0.000 0.268 17 P C 0.576 177.862 177.300 -0.024 0.000 1.208 17 P CA 0.382 63.473 63.100 -0.014 0.000 0.777 17 P CB 0.619 32.313 31.700 -0.011 0.000 0.875 18 Q N 2.089 121.874 119.800 -0.025 0.000 2.173 18 Q HA -0.268 4.072 4.340 -0.001 0.000 0.208 18 Q C 1.817 177.791 176.000 -0.043 0.000 0.989 18 Q CA 2.064 57.847 55.803 -0.034 0.000 0.872 18 Q CB -0.459 28.261 28.738 -0.029 0.000 0.909 18 Q HN 0.567 nan 8.270 nan 0.000 0.420 19 E N -1.036 119.143 120.200 -0.036 0.000 2.268 19 E HA -0.136 4.214 4.350 -0.001 0.000 0.195 19 E C 1.052 177.622 176.600 -0.050 0.000 0.995 19 E CA 1.231 57.608 56.400 -0.039 0.000 0.836 19 E CB -0.071 29.613 29.700 -0.027 0.000 0.763 19 E HN 0.377 nan 8.360 nan 0.000 0.491 20 A N 1.055 123.846 122.820 -0.048 0.000 2.308 20 A HA 0.188 4.508 4.320 -0.001 0.000 0.217 20 A C 0.979 178.509 177.584 -0.090 0.000 1.216 20 A CA -0.415 51.587 52.037 -0.057 0.000 0.864 20 A CB -0.078 18.905 19.000 -0.027 0.000 0.902 20 A HN 0.008 nan 8.150 nan 0.000 0.499 21 R N -0.265 120.180 120.500 -0.092 0.000 2.594 21 R HA 0.561 4.900 4.340 -0.001 0.000 0.272 21 R C -0.877 175.312 176.300 -0.184 0.000 1.074 21 R CA 0.143 56.176 56.100 -0.111 0.000 1.105 21 R CB 0.539 30.789 30.300 -0.084 0.000 1.008 21 R HN 0.316 nan 8.270 nan 0.000 0.472 22 L N 0.340 121.427 121.223 -0.227 0.000 2.323 22 L HA 0.290 4.630 4.340 -0.001 0.000 0.265 22 L C 1.047 177.719 176.870 -0.330 0.000 1.012 22 L CA -0.495 54.116 54.840 -0.381 0.000 0.820 22 L CB 2.211 43.954 42.059 -0.526 0.000 1.334 22 L HN 0.723 nan 8.230 nan 0.000 0.427 23 S N -1.222 114.198 115.700 -0.467 0.000 2.593 23 S HA 0.132 4.602 4.470 -0.001 0.000 0.217 23 S C 0.351 174.849 174.600 -0.169 0.000 0.966 23 S CA -0.325 57.706 58.200 -0.281 0.000 0.914 23 S CB -0.417 62.633 63.200 -0.250 0.000 0.776 23 S HN 0.392 nan 8.310 nan 0.000 0.523 24 Y N 1.966 122.246 120.300 -0.035 0.000 2.480 24 Y HA 0.468 5.018 4.550 -0.001 0.000 0.338 24 Y C 1.523 177.428 175.900 0.010 0.000 1.220 24 Y CA -0.346 57.755 58.100 0.002 0.000 1.430 24 Y CB 0.309 38.789 38.460 0.033 0.000 1.311 24 Y HN 0.261 nan 8.280 nan 0.000 0.575 25 G N -0.347 108.572 108.800 0.199 0.000 2.488 25 G HA2 0.467 4.426 3.960 -0.001 0.000 0.318 25 G HA3 0.467 4.426 3.960 -0.001 0.000 0.318 25 G C 0.627 175.579 174.900 0.088 0.000 1.188 25 G CA -0.260 44.904 45.100 0.107 0.000 0.944 25 G HN 1.051 nan 8.290 nan 0.000 0.495 26 G N -1.888 106.948 108.800 0.060 0.000 2.284 26 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.201 26 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.201 26 G C 0.441 175.366 174.900 0.042 0.000 0.998 26 G CA 0.182 45.310 45.100 0.047 0.000 0.651 26 G HN 0.993 nan 8.290 nan 0.000 0.489 27 c N 2.286 120.913 118.600 0.046 0.000 2.463 27 c HA 0.639 5.209 4.570 -0.001 0.000 0.380 27 c C 1.965 176.072 174.090 0.027 0.000 1.264 27 c CA 0.395 56.747 56.329 0.038 0.000 2.161 27 c CB 1.144 43.680 42.510 0.042 0.000 2.515 27 c HN 0.821 nan 8.230 nan 0.000 0.565 28 S N 0.342 116.055 115.700 0.023 0.000 2.605 28 S HA 0.004 4.474 4.470 -0.001 0.000 0.217 28 S C 0.896 175.505 174.600 0.015 0.000 0.958 28 S CA 0.446 58.657 58.200 0.017 0.000 0.919 28 S CB -0.463 62.746 63.200 0.015 0.000 0.780 28 S HN 0.925 nan 8.310 nan 0.000 0.507 29 T N -0.553 114.011 114.554 0.017 0.000 2.589 29 T HA 0.582 4.932 4.350 -0.001 0.000 0.178 29 T C 0.186 174.893 174.700 0.011 0.000 0.708 29 T CA 0.102 62.210 62.100 0.014 0.000 1.734 29 T CB -0.101 68.777 68.868 0.017 0.000 2.792 29 T HN 0.315 nan 8.240 nan 0.000 0.406 30 V N -0.177 119.745 119.914 0.013 0.000 3.048 30 V HA 0.514 4.634 4.120 -0.001 0.000 0.303 30 V C -0.921 175.183 176.094 0.017 0.000 1.214 30 V CA -1.424 60.880 62.300 0.006 0.000 0.984 30 V CB 1.759 33.576 31.823 -0.010 0.000 1.054 30 V HN 1.135 nan 8.190 nan 0.000 0.430 31 c N 6.079 124.690 118.600 0.018 0.000 2.637 31 c HA 0.647 5.216 4.570 -0.001 0.000 0.418 31 c C 0.398 174.481 174.090 -0.011 0.000 1.319 31 c CA -0.121 56.233 56.329 0.041 0.000 1.949 31 c CB -0.721 41.839 42.510 0.083 0.000 2.639 31 c HN 1.007 nan 8.230 nan 0.000 0.594 32 c N 6.062 124.675 118.600 0.021 0.000 2.498 32 c HA 0.468 5.038 4.570 -0.001 0.000 0.316 32 c C -0.379 173.715 174.090 0.007 0.000 1.209 32 c CA -0.458 55.866 56.329 -0.008 0.000 1.518 32 c CB 1.042 43.568 42.510 0.027 0.000 2.147 32 c HN 0.928 nan 8.230 nan 0.000 0.483 33 D N 3.873 124.227 120.400 -0.077 0.000 2.435 33 D HA 0.171 4.810 4.640 -0.001 0.000 0.230 33 D C 0.912 177.281 176.300 0.114 0.000 1.215 33 D CA -0.007 53.997 54.000 0.006 0.000 0.947 33 D CB 0.507 41.234 40.800 -0.121 0.000 1.048 33 D HN 0.540 nan 8.370 nan 0.000 0.512 34 L N 2.670 124.005 121.223 0.186 0.000 2.275 34 L HA -0.138 4.201 4.340 -0.001 0.000 0.215 34 L C 2.524 179.453 176.870 0.097 0.000 1.119 34 L CA 1.030 55.940 54.840 0.117 0.000 0.790 34 L CB -0.430 41.695 42.059 0.110 0.000 0.919 34 L HN 0.401 nan 8.230 nan 0.000 0.443 35 S N -0.649 115.128 115.700 0.128 0.000 2.469 35 S HA -0.168 4.302 4.470 -0.001 0.000 0.238 35 S C 1.718 176.357 174.600 0.065 0.000 0.998 35 S CA 0.844 59.100 58.200 0.093 0.000 0.957 35 S CB -0.276 62.995 63.200 0.118 0.000 0.764 35 S HN 0.474 nan 8.310 nan 0.000 0.514 36 K N 0.465 120.900 120.400 0.058 0.000 2.374 36 K HA 0.349 4.669 4.320 -0.001 0.000 0.196 36 K C -0.147 176.466 176.600 0.021 0.000 1.023 36 K CA -0.156 56.150 56.287 0.031 0.000 1.103 36 K CB 0.110 32.620 32.500 0.017 0.000 0.848 36 K HN 0.402 nan 8.250 nan 0.000 0.528 37 L N 1.818 123.058 121.223 0.027 0.000 2.395 37 L HA 0.171 4.511 4.340 -0.001 0.000 0.269 37 L C 0.655 177.534 176.870 0.015 0.000 1.133 37 L CA -0.235 54.617 54.840 0.019 0.000 0.812 37 L CB 1.038 43.112 42.059 0.024 0.000 1.125 37 L HN 0.111 nan 8.230 nan 0.000 0.452 38 T N -0.940 113.619 114.554 0.009 0.000 2.916 38 T HA 0.856 5.206 4.350 -0.001 0.000 0.292 38 T C -0.046 174.656 174.700 0.004 0.000 1.064 38 T CA -0.155 61.948 62.100 0.006 0.000 1.011 38 T CB 2.077 70.947 68.868 0.003 0.000 1.152 38 T HN 1.111 nan 8.240 nan 0.000 0.510 39 G N -0.839 107.961 108.800 0.000 0.000 2.655 39 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.680 39 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.680 39 G C 0.889 175.787 174.900 -0.003 0.000 1.302 39 G CA -0.155 44.944 45.100 -0.001 0.000 0.872 39 G HN 1.451 nan 8.290 nan 0.000 0.540 40 c N -0.081 118.517 118.600 -0.004 0.000 2.473 40 c HA 0.095 4.665 4.570 -0.001 0.000 0.279 40 c C 2.887 176.976 174.090 -0.001 0.000 1.250 40 c CA 2.612 58.935 56.329 -0.009 0.000 1.713 40 c CB -1.133 41.371 42.510 -0.010 0.000 2.066 40 c HN 0.865 nan 8.230 nan 0.000 0.474 41 K N -0.060 120.346 120.400 0.010 0.000 2.103 41 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 41 K C 1.974 178.586 176.600 0.019 0.000 1.048 41 K CA 1.721 58.020 56.287 0.020 0.000 0.930 41 K CB -0.589 31.926 32.500 0.024 0.000 0.716 41 K HN 0.639 nan 8.250 nan 0.000 0.444 42 G N 0.552 109.360 108.800 0.015 0.000 2.448 42 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.219 42 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.219 42 G C 1.079 175.989 174.900 0.016 0.000 1.127 42 G CA 0.512 45.623 45.100 0.017 0.000 0.766 42 G HN 0.133 nan 8.290 nan 0.000 0.552 43 K N 0.334 120.738 120.400 0.008 0.000 2.446 43 K HA 0.233 4.553 4.320 -0.001 0.000 0.203 43 K C 1.342 177.943 176.600 0.000 0.000 1.027 43 K CA 0.281 56.569 56.287 0.003 0.000 1.166 43 K CB 0.306 32.802 32.500 -0.008 0.000 0.869 43 K HN 0.328 nan 8.250 nan 0.000 0.504 44 G N 0.783 109.590 108.800 0.010 0.000 2.136 44 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.242 44 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.242 44 G C 0.437 175.341 174.900 0.008 0.000 0.989 44 G CA 0.101 45.212 45.100 0.018 0.000 0.682 44 G HN 0.538 nan 8.290 nan 0.000 0.522 45 G N -1.068 107.727 108.800 -0.009 0.000 2.521 45 G HA2 0.683 4.642 3.960 -0.001 0.000 0.323 45 G HA3 0.683 4.642 3.960 -0.001 0.000 0.323 45 G C -0.601 174.304 174.900 0.009 0.000 1.211 45 G CA 0.149 45.224 45.100 -0.042 0.000 0.979 45 G HN 0.514 nan 8.290 nan 0.000 0.490 46 E N -1.029 119.171 120.200 0.000 0.000 2.275 46 E HA 0.331 4.681 4.350 -0.001 0.000 0.270 46 E C -0.973 175.659 176.600 0.055 0.000 0.882 46 E CA -0.727 55.725 56.400 0.086 0.000 0.758 46 E CB 1.675 31.525 29.700 0.251 0.000 1.195 46 E HN 0.464 nan 8.360 nan 0.000 0.419 47 c N 4.214 122.847 118.600 0.054 0.000 2.629 47 c HA 0.348 4.918 4.570 -0.001 0.000 0.410 47 c C 0.271 174.406 174.090 0.075 0.000 1.339 47 c CA -0.297 56.057 56.329 0.042 0.000 1.810 47 c CB -1.252 41.277 42.510 0.031 0.000 2.549 47 c HN 0.572 nan 8.230 nan 0.000 0.589 48 N N 3.229 121.968 118.700 0.066 0.000 2.357 48 N HA 0.497 5.237 4.740 -0.001 0.000 0.284 48 N C -2.892 172.654 175.510 0.060 0.000 1.236 48 N CA -0.908 52.199 53.050 0.095 0.000 0.774 48 N CB 2.601 41.182 38.487 0.157 0.000 1.534 48 N HN 0.305 nan 8.380 nan 0.000 0.478 49 P HA 0.093 nan 4.420 nan 0.000 0.269 49 P C 1.030 178.353 177.300 0.038 0.000 1.215 49 P CA -0.149 62.977 63.100 0.043 0.000 0.780 49 P CB 0.987 32.713 31.700 0.042 0.000 0.898 50 L N 1.133 122.370 121.223 0.025 0.000 2.131 50 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 50 L C 1.698 178.581 176.870 0.023 0.000 1.092 50 L CA 1.882 56.733 54.840 0.017 0.000 0.759 50 L CB -0.953 41.112 42.059 0.011 0.000 0.903 50 L HN 0.432 nan 8.230 nan 0.000 0.435 51 D N -0.571 119.847 120.400 0.029 0.000 2.349 51 D HA -0.109 4.531 4.640 -0.001 0.000 0.224 51 D C 1.144 177.472 176.300 0.046 0.000 1.029 51 D CA -0.022 53.997 54.000 0.031 0.000 0.879 51 D CB -0.221 40.595 40.800 0.026 0.000 0.906 51 D HN -0.008 nan 8.370 nan 0.000 0.528 52 R N 1.485 122.023 120.500 0.065 0.000 2.316 52 R HA 0.117 4.456 4.340 -0.001 0.000 0.314 52 R C -0.201 176.162 176.300 0.104 0.000 1.069 52 R CA -0.315 55.848 56.100 0.105 0.000 0.959 52 R CB 0.160 30.556 30.300 0.161 0.000 0.987 52 R HN 0.093 nan 8.270 nan 0.000 0.446 53 Q N 4.414 124.282 119.800 0.113 0.000 2.271 53 Q HA 0.270 4.609 4.340 -0.001 0.000 0.273 53 Q C -0.916 175.164 176.000 0.134 0.000 1.051 53 Q CA 0.065 55.925 55.803 0.095 0.000 0.901 53 Q CB 0.236 29.026 28.738 0.087 0.000 1.174 53 Q HN 0.870 nan 8.270 nan 0.000 0.385 54 c N 1.758 120.369 118.600 0.018 0.000 3.306 54 c HA 0.500 5.069 4.570 -0.001 0.000 0.335 54 c C -1.173 172.819 174.090 -0.164 0.000 1.382 54 c CA -1.210 55.039 56.329 -0.133 0.000 1.254 54 c CB 1.333 43.612 42.510 -0.384 0.000 1.555 54 c HN 0.948 nan 8.230 nan 0.000 0.463 55 K N 1.604 121.852 120.400 -0.253 0.000 2.262 55 K HA 0.246 4.566 4.320 -0.001 0.000 0.288 55 K C 0.106 176.569 176.600 -0.229 0.000 1.090 55 K CA 0.329 56.502 56.287 -0.190 0.000 0.918 55 K CB 0.301 32.707 32.500 -0.157 0.000 1.139 55 K HN 0.825 nan 8.250 nan 0.000 0.462 56 E N 4.635 124.740 120.200 -0.158 0.000 2.338 56 E HA 0.052 4.401 4.350 -0.001 0.000 0.272 56 E C -0.676 175.857 176.600 -0.112 0.000 1.029 56 E CA -0.380 55.936 56.400 -0.140 0.000 0.872 56 E CB 0.705 30.349 29.700 -0.093 0.000 1.015 56 E HN 0.571 nan 8.360 nan 0.000 0.417 57 L N 5.123 126.279 121.223 -0.111 0.000 2.352 57 L HA 0.104 4.443 4.340 -0.001 0.000 0.272 57 L C 1.744 178.579 176.870 -0.058 0.000 1.109 57 L CA -0.096 54.697 54.840 -0.078 0.000 0.952 57 L CB 0.569 42.583 42.059 -0.075 0.000 1.314 57 L HN 0.806 nan 8.230 nan 0.000 0.427 58 Q N 2.370 122.142 119.800 -0.048 0.000 2.181 58 Q HA -0.202 4.138 4.340 -0.001 0.000 0.205 58 Q C 2.186 178.169 176.000 -0.028 0.000 0.980 58 Q CA 1.760 57.541 55.803 -0.037 0.000 0.862 58 Q CB -0.458 28.262 28.738 -0.031 0.000 0.905 58 Q HN 0.828 nan 8.270 nan 0.000 0.429 59 A N 0.724 123.528 122.820 -0.026 0.000 2.070 59 A HA -0.102 4.217 4.320 -0.001 0.000 0.220 59 A C 1.784 179.357 177.584 -0.019 0.000 1.159 59 A CA 1.529 53.554 52.037 -0.020 0.000 0.656 59 A CB 0.094 19.084 19.000 -0.017 0.000 0.800 59 A HN 0.574 nan 8.150 nan 0.000 0.453 60 E N -0.532 119.653 120.200 -0.024 0.000 2.498 60 E HA 0.120 4.470 4.350 -0.001 0.000 0.203 60 E C 1.582 178.169 176.600 -0.022 0.000 1.013 60 E CA 0.377 56.764 56.400 -0.021 0.000 0.927 60 E CB -0.057 29.628 29.700 -0.024 0.000 1.012 60 E HN 0.459 nan 8.360 nan 0.000 0.482 61 S N 1.335 117.019 115.700 -0.025 0.000 2.399 61 S HA -0.104 4.366 4.470 -0.001 0.000 0.231 61 S C 2.042 176.634 174.600 -0.014 0.000 1.022 61 S CA 0.962 59.148 58.200 -0.023 0.000 0.983 61 S CB -0.012 63.172 63.200 -0.027 0.000 0.803 61 S HN 0.413 nan 8.310 nan 0.000 0.480 62 A N 1.800 124.613 122.820 -0.012 0.000 1.978 62 A HA -0.119 4.201 4.320 -0.001 0.000 0.220 62 A C 2.289 179.871 177.584 -0.005 0.000 1.170 62 A CA 1.886 53.918 52.037 -0.007 0.000 0.636 62 A CB -0.897 18.099 19.000 -0.007 0.000 0.810 62 A HN 0.633 nan 8.150 nan 0.000 0.448 63 S N -1.280 114.417 115.700 -0.005 0.000 2.469 63 S HA -0.158 4.312 4.470 -0.001 0.000 0.238 63 S C 1.643 176.243 174.600 0.000 0.000 0.998 63 S CA 1.285 59.483 58.200 -0.002 0.000 0.957 63 S CB -1.170 62.029 63.200 -0.003 0.000 0.764 63 S HN 0.559 nan 8.310 nan 0.000 0.514 64 c N 1.228 119.827 118.600 -0.001 0.000 2.514 64 c HA 0.528 5.098 4.570 -0.001 0.000 0.271 64 c C 1.873 175.966 174.090 0.005 0.000 1.399 64 c CA -0.045 56.286 56.329 0.003 0.000 1.765 64 c CB -1.810 40.701 42.510 0.002 0.000 1.893 64 c HN 0.979 nan 8.230 nan 0.000 0.531 65 G N 0.661 109.462 108.800 0.002 0.000 2.693 65 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.226 65 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.226 65 G C -0.293 174.609 174.900 0.004 0.000 1.354 65 G CA -0.219 44.883 45.100 0.003 0.000 0.873 65 G HN 0.554 nan 8.290 nan 0.000 0.562 66 K N 1.063 121.465 120.400 0.004 0.000 2.451 66 K HA 0.409 4.729 4.320 -0.001 0.000 0.280 66 K C 1.529 178.133 176.600 0.007 0.000 1.020 66 K CA 1.263 57.552 56.287 0.005 0.000 1.008 66 K CB -0.312 32.190 32.500 0.004 0.000 0.917 66 K HN 2.430 nan 8.250 nan 0.000 0.478 67 G N 2.496 111.300 108.800 0.006 0.000 2.168 67 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.263 67 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.263 67 G C -0.293 174.614 174.900 0.012 0.000 0.977 67 G CA 0.245 45.350 45.100 0.009 0.000 0.659 67 G HN 0.591 nan 8.290 nan 0.000 0.533 68 Q N -0.371 119.435 119.800 0.010 0.000 2.433 68 Q HA 0.659 4.999 4.340 -0.001 0.000 0.279 68 Q C 0.030 176.031 176.000 0.002 0.000 1.105 68 Q CA -0.509 55.301 55.803 0.012 0.000 0.815 68 Q CB 2.296 31.043 28.738 0.015 0.000 1.403 68 Q HN 0.701 nan 8.270 nan 0.000 0.435 69 K N -1.452 118.947 120.400 -0.002 0.000 2.480 69 K HA 0.590 4.910 4.320 -0.001 0.000 0.258 69 K C -1.010 175.570 176.600 -0.034 0.000 0.990 69 K CA -0.829 55.446 56.287 -0.020 0.000 0.857 69 K CB 1.609 34.093 32.500 -0.027 0.000 1.384 69 K HN 0.526 nan 8.250 nan 0.000 0.446 70 c N 2.204 120.771 118.600 -0.054 0.000 2.303 70 c HA 0.513 5.083 4.570 -0.001 0.000 0.341 70 c C -0.166 173.833 174.090 -0.150 0.000 1.244 70 c CA -0.235 56.047 56.329 -0.078 0.000 1.765 70 c CB -1.306 41.166 42.510 -0.063 0.000 2.379 70 c HN 0.693 nan 8.230 nan 0.000 0.530 71 c N 5.398 123.860 118.600 -0.230 0.000 2.355 71 c HA 0.649 5.219 4.570 -0.001 0.000 0.332 71 c C -0.030 173.710 174.090 -0.583 0.000 1.255 71 c CA -0.611 55.427 56.329 -0.485 0.000 1.792 71 c CB 0.900 42.975 42.510 -0.724 0.000 2.300 71 c HN 0.709 nan 8.230 nan 0.000 0.515 72 V N 2.517 122.087 119.914 -0.573 0.000 2.357 72 V HA 0.305 4.425 4.120 -0.001 0.000 0.284 72 V C -0.689 175.135 176.094 -0.450 0.000 1.018 72 V CA -0.408 61.648 62.300 -0.406 0.000 0.841 72 V CB 0.694 32.404 31.823 -0.188 0.000 0.991 72 V HN 0.930 nan 8.190 nan 0.000 0.437 73 W N 5.552 126.855 121.300 0.004 0.000 2.322 73 W HA 0.643 5.303 4.660 0.001 0.000 0.307 73 W C 0.043 176.564 176.519 0.003 0.000 1.220 73 W CA -0.496 56.851 57.345 0.003 0.000 1.210 73 W CB 0.756 30.218 29.460 0.004 0.000 1.223 73 W HN 0.376 nan 8.180 nan 0.000 0.511 74 L N 0.000 121.367 121.223 0.240 0.000 0.000 74 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 74 L CA 0.000 54.916 54.840 0.127 0.000 0.000 74 L CB 0.000 42.109 42.059 0.083 0.000 0.000 74 L HN 0.000 nan 8.230 nan 0.000 0.000