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 3og0_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.613 174.600 0.022 0.000 0.000 1 S CA 0.000 58.213 58.200 0.022 0.000 0.000 1 S CB 0.000 63.211 63.200 0.019 0.000 0.000 2 R N 0.723 121.237 120.500 0.024 0.000 3.538 2 R HA -0.158 4.182 4.340 -0.000 0.000 0.252 2 R C 0.580 176.892 176.300 0.019 0.000 1.050 2 R CA 1.142 57.256 56.100 0.023 0.000 0.699 2 R CB -2.849 27.466 30.300 0.025 0.000 1.066 2 R HN 1.264 nan 8.270 nan 0.000 0.477 3 V N -2.532 117.394 119.914 0.021 0.000 2.359 3 V HA 0.019 4.139 4.120 -0.000 0.000 0.248 3 V C 2.022 178.127 176.094 0.018 0.000 1.091 3 V CA -0.188 62.124 62.300 0.021 0.000 1.103 3 V CB 0.520 32.359 31.823 0.026 0.000 1.176 3 V HN 0.408 nan 8.190 nan 0.000 0.488 4 C N 3.284 122.591 119.300 0.011 0.000 2.400 4 C HA -0.124 4.336 4.460 -0.000 0.000 0.291 4 C C 2.275 177.269 174.990 0.007 0.000 1.372 4 C CA 1.637 60.657 59.018 0.003 0.000 1.800 4 C CB -1.189 26.551 27.740 -0.001 0.000 1.869 4 C HN 1.240 nan 8.230 nan 0.000 0.533 5 Q N -1.793 118.017 119.800 0.017 0.000 2.359 5 Q HA -0.331 4.009 4.340 -0.000 0.000 0.183 5 Q C 1.461 177.468 176.000 0.011 0.000 2.894 5 Q CA 3.012 58.830 55.803 0.025 0.000 0.213 5 Q CB -1.727 27.033 28.738 0.036 0.000 0.241 5 Q HN 0.603 nan 8.270 nan 0.000 0.390 6 V N -0.131 119.776 119.914 -0.011 0.000 2.229 6 V HA -0.119 4.001 4.120 -0.000 0.000 0.243 6 V C 1.592 177.673 176.094 -0.022 0.000 1.042 6 V CA 3.262 65.541 62.300 -0.034 0.000 1.000 6 V CB -0.423 31.360 31.823 -0.067 0.000 0.637 6 V HN 0.856 nan 8.190 nan 0.000 0.446 7 T N -2.998 111.545 114.554 -0.018 0.000 3.174 7 T HA 0.398 4.747 4.350 -0.000 0.000 0.269 7 T C 1.343 176.039 174.700 -0.006 0.000 1.017 7 T CA 0.594 62.686 62.100 -0.014 0.000 0.899 7 T CB -0.162 68.696 68.868 -0.017 0.000 1.077 7 T HN 1.640 nan 8.240 nan 0.000 0.552 8 G N 2.257 111.057 108.800 -0.001 0.000 2.361 8 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.294 8 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.294 8 G C -0.035 174.868 174.900 0.005 0.000 1.004 8 G CA 0.342 45.444 45.100 0.004 0.000 0.870 8 G HN 0.686 nan 8.290 nan 0.000 0.510 9 K N -0.369 120.033 120.400 0.004 0.000 2.295 9 K HA 0.546 4.866 4.320 -0.000 0.000 0.270 9 K C 0.902 177.511 176.600 0.015 0.000 1.011 9 K CA 0.038 56.329 56.287 0.008 0.000 0.953 9 K CB 0.741 33.244 32.500 0.005 0.000 0.956 9 K HN 0.377 nan 8.250 nan 0.000 0.477 10 R N 1.441 121.954 120.500 0.022 0.000 2.836 10 R HA 0.325 4.665 4.340 -0.000 0.000 0.269 10 R C -2.623 173.701 176.300 0.041 0.000 1.010 10 R CA -2.102 54.015 56.100 0.028 0.000 0.930 10 R CB 1.375 31.689 30.300 0.024 0.000 1.218 10 R HN 0.449 nan 8.270 nan 0.000 0.473 11 P HA 0.004 nan 4.420 nan 0.000 0.268 11 P C -0.279 177.057 177.300 0.060 0.000 1.282 11 P CA 0.018 63.150 63.100 0.053 0.000 0.880 11 P CB 0.313 32.035 31.700 0.037 0.000 0.971 12 V N 1.858 121.829 119.914 0.094 0.000 2.472 12 V HA 0.546 4.666 4.120 -0.000 0.000 0.290 12 V C 0.419 176.591 176.094 0.130 0.000 1.037 12 V CA -0.628 61.736 62.300 0.106 0.000 0.908 12 V CB 1.110 33.005 31.823 0.120 0.000 0.985 12 V HN 0.542 nan 8.190 nan 0.000 0.454 13 T N 2.845 117.448 114.554 0.083 0.000 2.794 13 T HA 0.735 5.085 4.350 -0.000 0.000 0.296 13 T C 0.436 175.192 174.700 0.092 0.000 0.949 13 T CA 0.278 62.404 62.100 0.044 0.000 1.101 13 T CB 0.742 69.619 68.868 0.014 0.000 0.905 13 T HN 1.450 nan 8.240 nan 0.000 0.516 14 G N 2.464 111.280 108.800 0.026 0.000 3.243 14 G HA2 0.576 4.536 3.960 -0.000 0.000 0.248 14 G HA3 0.576 4.536 3.960 -0.000 0.000 0.248 14 G C -1.019 173.853 174.900 -0.047 0.000 1.267 14 G CA -0.997 44.177 45.100 0.123 0.000 0.906 14 G HN 0.717 nan 8.290 nan 0.000 0.592 15 N N 0.214 118.921 118.700 0.013 0.000 2.319 15 N HA 0.257 4.997 4.740 -0.000 0.000 0.305 15 N C 0.399 175.868 175.510 -0.069 0.000 1.103 15 N CA -0.742 52.288 53.050 -0.033 0.000 0.815 15 N CB 2.357 40.856 38.487 0.020 0.000 1.288 15 N HN 0.366 nan 8.380 nan 0.000 0.493 16 N N 1.293 119.942 118.700 -0.085 0.000 2.083 16 N HA 0.003 4.743 4.740 -0.000 0.000 0.190 16 N C -0.393 175.092 175.510 -0.042 0.000 1.047 16 N CA 0.968 53.971 53.050 -0.078 0.000 0.845 16 N CB 0.077 38.517 38.487 -0.078 0.000 1.025 16 N HN 0.429 nan 8.380 nan 0.000 0.428 17 R N 1.155 121.631 120.500 -0.039 0.000 2.496 17 R HA -0.093 4.247 4.340 -0.000 0.000 0.326 17 R C 0.087 176.333 176.300 -0.089 0.000 1.032 17 R CA 0.167 56.242 56.100 -0.041 0.000 0.827 17 R CB -2.097 28.192 30.300 -0.018 0.000 2.368 17 R HN 0.456 nan 8.270 nan 0.000 0.490 18 S N 1.165 116.810 115.700 -0.092 0.000 2.596 18 S HA 0.357 4.827 4.470 -0.000 0.000 0.262 18 S C 0.632 175.103 174.600 -0.214 0.000 1.218 18 S CA -0.467 57.636 58.200 -0.162 0.000 0.998 18 S CB 0.597 63.773 63.200 -0.041 0.000 1.060 18 S HN 0.592 nan 8.310 nan 0.000 0.552 19 H N -0.819 118.256 119.070 0.007 0.000 2.597 19 H HA 0.566 5.122 4.556 -0.000 0.000 0.370 19 H C 1.424 176.756 175.328 0.006 0.000 1.281 19 H CA 0.215 56.267 56.048 0.007 0.000 1.422 19 H CB -0.018 29.748 29.762 0.006 0.000 1.524 19 H HN 0.966 nan 8.280 nan 0.000 0.607 20 A N 0.044 122.944 122.820 0.134 0.000 4.284 20 A HA -0.298 4.022 4.320 -0.000 0.000 0.264 20 A C 1.071 178.680 177.584 0.041 0.000 0.856 20 A CA 1.228 53.307 52.037 0.070 0.000 1.165 20 A CB -2.131 16.908 19.000 0.064 0.000 1.059 20 A HN 0.782 nan 8.150 nan 0.000 0.803 21 L N -2.307 118.934 121.223 0.030 0.000 3.600 21 L HA -0.171 4.168 4.340 -0.000 0.000 0.424 21 L C -0.268 176.605 176.870 0.005 0.000 1.260 21 L CA 0.361 55.205 54.840 0.008 0.000 0.883 21 L CB -2.033 40.033 42.059 0.012 0.000 1.895 21 L HN 0.725 nan 8.230 nan 0.000 0.827 22 N N 1.701 120.403 118.700 0.004 0.000 2.415 22 N HA 0.483 5.223 4.740 -0.000 0.000 0.250 22 N C 0.507 176.013 175.510 -0.008 0.000 1.127 22 N CA 0.555 53.606 53.050 0.002 0.000 0.945 22 N CB 1.234 39.725 38.487 0.007 0.000 1.196 22 N HN 0.404 nan 8.380 nan 0.000 0.499 23 A N 2.344 125.159 122.820 -0.007 0.000 2.409 23 A HA 0.466 4.786 4.320 -0.000 0.000 0.267 23 A C 0.459 178.033 177.584 -0.016 0.000 1.127 23 A CA -0.289 51.741 52.037 -0.012 0.000 0.795 23 A CB -0.014 18.983 19.000 -0.005 0.000 1.061 23 A HN 0.587 nan 8.150 nan 0.000 0.502 24 T N 0.748 115.286 114.554 -0.027 0.000 3.011 24 T HA 0.432 4.782 4.350 -0.000 0.000 0.303 24 T C -0.737 173.932 174.700 -0.052 0.000 0.997 24 T CA -1.171 60.909 62.100 -0.033 0.000 1.007 24 T CB 0.976 69.826 68.868 -0.031 0.000 1.017 24 T HN 0.483 nan 8.240 nan 0.000 0.443 25 K N 2.910 123.280 120.400 -0.049 0.000 2.438 25 K HA -0.103 4.217 4.320 -0.000 0.000 0.270 25 K C 1.333 177.866 176.600 -0.112 0.000 1.095 25 K CA 0.333 56.578 56.287 -0.070 0.000 1.174 25 K CB 0.382 32.852 32.500 -0.050 0.000 0.830 25 K HN 0.969 nan 8.250 nan 0.000 0.487 26 R N 2.557 122.943 120.500 -0.189 0.000 2.146 26 R HA 0.059 4.399 4.340 -0.000 0.000 0.206 26 R C -0.002 176.102 176.300 -0.327 0.000 1.049 26 R CA 0.102 56.042 56.100 -0.267 0.000 1.029 26 R CB 0.221 30.305 30.300 -0.361 0.000 0.949 26 R HN 0.615 nan 8.270 nan 0.000 0.471 27 R N 0.326 120.587 120.500 -0.398 0.000 1.383 27 R HA -0.157 4.183 4.340 -0.000 0.000 0.410 27 R C -1.670 174.397 176.300 -0.388 0.000 1.316 27 R CA 0.210 56.136 56.100 -0.288 0.000 1.123 27 R CB -1.002 29.223 30.300 -0.125 0.000 3.323 27 R HN 0.237 nan 8.270 nan 0.000 0.492 28 F N 5.595 125.547 119.950 0.003 0.000 2.380 28 F HA 0.739 5.266 4.527 -0.000 0.000 0.321 28 F C 0.722 176.527 175.800 0.007 0.000 1.103 28 F CA -0.347 57.656 58.000 0.005 0.000 1.067 28 F CB 0.901 39.903 39.000 0.003 0.000 1.265 28 F HN 0.504 nan 8.300 nan 0.000 0.517 29 L N -0.854 120.488 121.223 0.198 0.000 2.892 29 L HA 0.751 5.091 4.340 -0.000 0.000 0.269 29 L C -3.152 173.775 176.870 0.094 0.000 1.058 29 L CA -1.860 53.049 54.840 0.115 0.000 0.923 29 L CB 0.177 42.278 42.059 0.071 0.000 1.518 29 L HN 0.289 nan 8.230 nan 0.000 0.402 30 P HA 0.416 nan 4.420 nan 0.000 0.293 30 P C -1.621 175.713 177.300 0.058 0.000 1.291 30 P CA -0.441 62.690 63.100 0.052 0.000 0.867 30 P CB 1.082 32.801 31.700 0.031 0.000 1.074 31 N N 2.965 121.706 118.700 0.068 0.000 2.439 31 N HA 0.272 5.012 4.740 -0.000 0.000 0.243 31 N C -0.547 174.946 175.510 -0.027 0.000 1.088 31 N CA -0.763 52.361 53.050 0.124 0.000 0.940 31 N CB 0.310 38.940 38.487 0.239 0.000 1.180 31 N HN 0.161 nan 8.380 nan 0.000 0.505 32 L N 3.756 124.973 121.223 -0.011 0.000 2.325 32 L HA 0.298 4.638 4.340 -0.000 0.000 0.281 32 L C 0.263 177.091 176.870 -0.069 0.000 1.004 32 L CA -0.557 54.188 54.840 -0.159 0.000 0.823 32 L CB 0.776 42.812 42.059 -0.039 0.000 1.236 32 L HN 0.834 nan 8.230 nan 0.000 0.415 33 H N 0.215 119.315 119.070 0.052 0.000 3.204 33 H HA 0.289 4.845 4.556 -0.000 0.000 0.240 33 H C -0.245 175.117 175.328 0.058 0.000 1.259 33 H CA -0.459 55.617 56.048 0.046 0.000 0.991 33 H CB 0.411 30.193 29.762 0.034 0.000 2.583 33 H HN 0.507 nan 8.280 nan 0.000 0.638 34 S N 0.983 116.722 115.700 0.064 0.000 3.502 34 S HA -0.216 4.254 4.470 -0.000 0.000 0.850 34 S C -0.537 174.151 174.600 0.148 0.000 1.225 34 S CA 0.783 59.044 58.200 0.101 0.000 0.900 34 S CB -0.561 62.686 63.200 0.079 0.000 0.562 34 S HN 0.994 nan 8.310 nan 0.000 0.306 35 H N 0.607 119.679 119.070 0.003 0.000 3.174 35 H HA 0.355 4.911 4.556 -0.000 0.000 0.307 35 H C -0.700 174.508 175.328 -0.200 0.000 1.116 35 H CA -0.514 55.441 56.048 -0.156 0.000 1.489 35 H CB 0.616 30.202 29.762 -0.294 0.000 2.104 35 H HN 0.611 nan 8.280 nan 0.000 0.414 36 R N 4.497 124.719 120.500 -0.463 0.000 2.316 36 R HA 0.224 4.564 4.340 -0.000 0.000 0.314 36 R C -0.875 175.322 176.300 -0.171 0.000 1.069 36 R CA -0.037 55.947 56.100 -0.194 0.000 0.959 36 R CB 0.420 30.549 30.300 -0.286 0.000 0.987 36 R HN 0.210 nan 8.270 nan 0.000 0.446 37 F N 2.134 122.252 119.950 0.280 0.000 2.443 37 F HA 0.246 4.773 4.527 -0.000 0.000 0.335 37 F C 0.515 176.633 175.800 0.529 0.000 1.104 37 F CA -0.695 57.524 58.000 0.365 0.000 1.013 37 F CB 1.032 40.161 39.000 0.216 0.000 1.136 37 F HN 0.463 nan 8.300 nan 0.000 0.470 38 W N 4.403 125.973 121.300 0.450 0.000 2.202 38 W HA 0.396 5.056 4.660 -0.000 0.000 0.332 38 W C 0.135 176.728 176.519 0.123 0.000 1.263 38 W CA -0.588 56.870 57.345 0.188 0.000 1.223 38 W CB 1.347 30.889 29.460 0.135 0.000 1.128 38 W HN 0.469 nan 8.180 nan 0.000 0.573 39 V N 0.277 119.734 119.914 -0.762 0.000 3.473 39 V HA 0.119 4.239 4.120 -0.000 0.000 0.253 39 V C 1.101 176.627 176.094 -0.946 0.000 1.340 39 V CA 0.671 62.576 62.300 -0.659 0.000 1.103 39 V CB 0.585 32.164 31.823 -0.407 0.000 0.881 39 V HN 0.783 nan 8.190 nan 0.000 0.451 40 E N 0.778 119.897 120.200 -1.802 0.000 4.429 40 E HA -0.342 4.008 4.350 -0.000 0.000 0.185 40 E C 1.715 177.987 176.600 -0.547 0.000 1.272 40 E CA 2.492 58.270 56.400 -1.036 0.000 2.340 40 E CB -1.887 27.513 29.700 -0.499 0.000 1.837 40 E HN 0.662 nan 8.360 nan 0.000 0.389 41 S N 0.802 116.261 115.700 -0.402 0.000 2.492 41 S HA -0.249 4.221 4.470 -0.000 0.000 0.234 41 S C 1.808 176.288 174.600 -0.199 0.000 1.050 41 S CA 1.982 60.043 58.200 -0.231 0.000 1.203 41 S CB -0.457 62.635 63.200 -0.181 0.000 1.161 41 S HN 0.444 nan 8.310 nan 0.000 0.417 42 E N 0.809 120.894 120.200 -0.192 0.000 2.472 42 E HA -0.070 4.280 4.350 -0.000 0.000 0.200 42 E C -0.109 176.406 176.600 -0.141 0.000 1.046 42 E CA 0.255 56.586 56.400 -0.116 0.000 0.871 42 E CB -0.032 29.637 29.700 -0.051 0.000 0.806 42 E HN 0.227 nan 8.360 nan 0.000 0.533 43 K N 0.176 120.394 120.400 -0.303 0.000 3.619 43 K HA -0.231 4.089 4.320 -0.000 0.000 0.275 43 K C -1.186 175.393 176.600 -0.035 0.000 0.993 43 K CA 1.238 57.371 56.287 -0.257 0.000 0.787 43 K CB -1.185 31.288 32.500 -0.044 0.000 1.431 43 K HN 0.462 nan 8.250 nan 0.000 0.451 44 R N -0.832 119.609 120.500 -0.099 0.000 2.780 44 R HA 0.382 4.722 4.340 -0.000 0.000 0.280 44 R C -1.266 175.180 176.300 0.242 0.000 1.016 44 R CA -1.079 55.151 56.100 0.218 0.000 0.854 44 R CB 0.427 30.804 30.300 0.128 0.000 1.293 44 R HN -0.038 nan 8.270 nan 0.000 0.483 45 F N 1.443 121.636 119.950 0.404 0.000 2.411 45 F HA 0.401 4.928 4.527 -0.000 0.000 0.350 45 F C 0.369 176.297 175.800 0.213 0.000 1.114 45 F CA -0.719 57.476 58.000 0.325 0.000 1.135 45 F CB 2.154 41.273 39.000 0.198 0.000 1.120 45 F HN 0.298 nan 8.300 nan 0.000 0.495 46 V N 0.843 121.011 119.914 0.423 0.000 2.326 46 V HA 0.359 4.479 4.120 -0.000 0.000 0.281 46 V C -0.040 176.265 176.094 0.351 0.000 1.015 46 V CA -0.737 61.741 62.300 0.298 0.000 0.823 46 V CB 0.800 32.712 31.823 0.149 0.000 1.009 46 V HN 0.768 nan 8.190 nan 0.000 0.436 47 T N 6.568 121.274 114.554 0.253 0.000 2.794 47 T HA 0.604 4.954 4.350 -0.000 0.000 0.296 47 T C -0.580 174.263 174.700 0.238 0.000 0.949 47 T CA -0.046 62.184 62.100 0.217 0.000 1.101 47 T CB 0.034 68.968 68.868 0.111 0.000 0.905 47 T HN 0.656 nan 8.240 nan 0.000 0.516 48 L N 5.584 126.999 121.223 0.320 0.000 2.441 48 L HA 0.458 4.798 4.340 -0.000 0.000 0.270 48 L C 0.486 177.480 176.870 0.208 0.000 0.973 48 L CA -0.951 54.032 54.840 0.238 0.000 0.842 48 L CB 1.864 44.025 42.059 0.170 0.000 1.239 48 L HN 0.642 nan 8.230 nan 0.000 0.406 49 R N 2.892 123.464 120.500 0.120 0.000 2.543 49 R HA 0.176 4.516 4.340 -0.000 0.000 0.348 49 R C -0.126 176.197 176.300 0.039 0.000 0.981 49 R CA 0.025 56.164 56.100 0.066 0.000 1.019 49 R CB 0.028 30.356 30.300 0.046 0.000 0.944 49 R HN 0.457 nan 8.270 nan 0.000 0.425 50 V N -0.707 119.215 119.914 0.014 0.000 3.164 50 V HA 0.688 4.808 4.120 -0.000 0.000 0.313 50 V C 0.110 176.143 176.094 -0.103 0.000 1.188 50 V CA -0.994 61.298 62.300 -0.013 0.000 1.058 50 V CB 2.075 33.928 31.823 0.050 0.000 1.110 50 V HN 0.648 nan 8.190 nan 0.000 0.453 51 S N 0.542 116.200 115.700 -0.069 0.000 2.745 51 S HA 0.891 5.361 4.470 -0.000 0.000 0.292 51 S C 0.262 174.831 174.600 -0.051 0.000 1.133 51 S CA -0.229 57.925 58.200 -0.076 0.000 0.998 51 S CB 1.276 64.457 63.200 -0.031 0.000 1.087 51 S HN 2.086 nan 8.310 nan 0.000 0.551 52 A N 0.964 123.775 122.820 -0.015 0.000 2.407 52 A HA 0.507 4.827 4.320 -0.000 0.000 0.248 52 A C 1.233 178.818 177.584 0.003 0.000 1.082 52 A CA 0.248 52.293 52.037 0.013 0.000 0.785 52 A CB -0.178 18.847 19.000 0.042 0.000 1.020 52 A HN 1.274 nan 8.150 nan 0.000 0.489 53 K N 0.491 120.892 120.400 0.002 0.000 4.378 53 K HA -0.253 4.067 4.320 -0.000 0.000 0.416 53 K C 1.303 177.897 176.600 -0.009 0.000 0.469 53 K CA 2.791 59.076 56.287 -0.003 0.000 1.807 53 K CB -2.102 30.395 32.500 -0.004 0.000 0.965 53 K HN 1.515 nan 8.250 nan 0.000 0.530 54 G N 0.964 109.757 108.800 -0.012 0.000 2.499 54 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.221 54 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.221 54 G C 1.667 176.563 174.900 -0.008 0.000 1.109 54 G CA 1.369 46.459 45.100 -0.017 0.000 0.749 54 G HN 0.480 nan 8.290 nan 0.000 0.568 55 M N -1.267 118.336 119.600 0.005 0.000 2.556 55 M HA 0.190 4.670 4.480 -0.000 0.000 0.264 55 M C 2.517 178.826 176.300 0.014 0.000 1.163 55 M CA 0.282 55.600 55.300 0.030 0.000 1.186 55 M CB -0.058 32.544 32.600 0.004 0.000 1.321 55 M HN 0.129 nan 8.290 nan 0.000 0.485 56 R N 0.415 120.917 120.500 0.004 0.000 2.119 56 R HA -0.202 4.137 4.340 -0.000 0.000 0.246 56 R C 2.034 178.331 176.300 -0.005 0.000 1.146 56 R CA 1.841 57.942 56.100 0.002 0.000 0.962 56 R CB -0.521 29.779 30.300 -0.000 0.000 0.863 56 R HN 0.247 nan 8.270 nan 0.000 0.442 57 V N 0.827 120.732 119.914 -0.014 0.000 2.343 57 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 57 V C 2.046 178.119 176.094 -0.036 0.000 1.051 57 V CA 1.917 64.202 62.300 -0.025 0.000 1.036 57 V CB -0.144 31.660 31.823 -0.032 0.000 0.654 57 V HN 0.368 nan 8.190 nan 0.000 0.451 58 I N 0.027 120.570 120.570 -0.045 0.000 3.111 58 I HA -0.085 4.085 4.170 -0.000 0.000 0.272 58 I C 1.723 177.824 176.117 -0.026 0.000 1.268 58 I CA 0.862 62.118 61.300 -0.075 0.000 1.467 58 I CB -0.347 37.562 38.000 -0.151 0.000 1.087 58 I HN 0.332 nan 8.210 nan 0.000 0.467 59 D N 0.793 121.194 120.400 0.002 0.000 2.234 59 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 59 D C 1.963 178.266 176.300 0.006 0.000 0.962 59 D CA 0.927 54.939 54.000 0.020 0.000 0.855 59 D CB 0.261 41.076 40.800 0.025 0.000 0.951 59 D HN 0.307 nan 8.370 nan 0.000 0.500 60 K N 0.702 121.098 120.400 -0.006 0.000 2.183 60 K HA 0.072 4.392 4.320 -0.000 0.000 0.218 60 K C 1.803 178.392 176.600 -0.018 0.000 1.025 60 K CA -0.063 56.219 56.287 -0.009 0.000 0.944 60 K CB 0.318 32.812 32.500 -0.010 0.000 0.936 60 K HN -0.252 nan 8.250 nan 0.000 0.460 61 K N 0.071 120.455 120.400 -0.026 0.000 2.173 61 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 61 K C 0.254 176.829 176.600 -0.041 0.000 1.046 61 K CA 1.208 57.475 56.287 -0.033 0.000 0.929 61 K CB -0.220 32.256 32.500 -0.040 0.000 0.720 61 K HN 0.572 nan 8.250 nan 0.000 0.453 62 G N -0.014 108.757 108.800 -0.048 0.000 2.885 62 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.685 62 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.685 62 G C 0.389 175.234 174.900 -0.091 0.000 1.216 62 G CA -0.436 44.632 45.100 -0.053 0.000 0.790 62 G HN 0.006 nan 8.290 nan 0.000 0.631 63 I N 0.539 121.055 120.570 -0.091 0.000 2.094 63 I HA -0.233 3.937 4.170 -0.000 0.000 0.236 63 I C 2.055 178.066 176.117 -0.177 0.000 1.016 63 I CA 2.467 63.678 61.300 -0.148 0.000 1.294 63 I CB -0.846 37.100 38.000 -0.091 0.000 1.006 63 I HN 0.565 nan 8.210 nan 0.000 0.397 64 D N 0.339 120.660 120.400 -0.131 0.000 2.117 64 D HA -0.131 4.508 4.640 -0.000 0.000 0.197 64 D C 2.227 178.472 176.300 -0.092 0.000 0.987 64 D CA 2.228 56.159 54.000 -0.116 0.000 0.829 64 D CB -0.329 40.417 40.800 -0.089 0.000 0.961 64 D HN 0.504 nan 8.370 nan 0.000 0.460 65 T N 1.023 115.529 114.554 -0.079 0.000 2.684 65 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 65 T C 2.218 176.876 174.700 -0.070 0.000 1.036 65 T CA 0.753 62.817 62.100 -0.060 0.000 1.148 65 T CB -0.329 68.509 68.868 -0.051 0.000 0.863 65 T HN -0.009 nan 8.240 nan 0.000 0.436 66 V N 1.018 120.867 119.914 -0.108 0.000 2.913 66 V HA 0.009 4.129 4.120 -0.000 0.000 0.260 66 V C 1.964 177.975 176.094 -0.139 0.000 1.098 66 V CA 1.157 63.380 62.300 -0.128 0.000 1.121 66 V CB -0.594 31.117 31.823 -0.186 0.000 0.714 66 V HN 0.424 nan 8.190 nan 0.000 0.487 67 L N -0.343 120.788 121.223 -0.154 0.000 2.592 67 L HA 0.245 4.585 4.340 -0.000 0.000 0.227 67 L C 2.313 179.224 176.870 0.068 0.000 1.127 67 L CA 0.616 55.386 54.840 -0.117 0.000 0.884 67 L CB -0.405 41.486 42.059 -0.280 0.000 1.065 67 L HN 0.252 nan 8.230 nan 0.000 0.457 68 A N 0.140 122.966 122.820 0.010 0.000 1.841 68 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 68 A C 1.272 178.881 177.584 0.042 0.000 1.195 68 A CA 0.944 52.995 52.037 0.023 0.000 0.611 68 A CB -0.218 18.779 19.000 -0.005 0.000 0.835 68 A HN 0.349 nan 8.150 nan 0.000 0.443 69 E N -1.513 118.705 120.200 0.030 0.000 2.816 69 E HA 0.470 4.820 4.350 -0.000 0.000 0.260 69 E C 0.850 177.503 176.600 0.089 0.000 1.414 69 E CA 0.179 56.601 56.400 0.036 0.000 1.074 69 E CB 0.140 29.848 29.700 0.014 0.000 1.123 69 E HN 0.334 nan 8.360 nan 0.000 0.664 70 L N -2.289 118.979 121.223 0.075 0.000 3.467 70 L HA -0.448 3.892 4.340 -0.000 0.000 0.185 70 L C 2.004 178.897 176.870 0.038 0.000 4.356 70 L CA 1.917 56.827 54.840 0.117 0.000 0.777 70 L CB -1.173 41.071 42.059 0.308 0.000 3.491 70 L HN 0.496 nan 8.230 nan 0.000 0.841 71 R N 0.780 121.293 120.500 0.021 0.000 2.148 71 R HA 0.030 4.370 4.340 -0.000 0.000 0.227 71 R C 1.933 178.203 176.300 -0.049 0.000 1.103 71 R CA 1.277 57.305 56.100 -0.121 0.000 0.983 71 R CB -0.135 30.082 30.300 -0.138 0.000 0.874 71 R HN 0.566 nan 8.270 nan 0.000 0.451 72 A N 0.100 122.918 122.820 -0.004 0.000 2.248 72 A HA -0.052 4.268 4.320 -0.000 0.000 0.210 72 A C 1.258 178.836 177.584 -0.011 0.000 1.174 72 A CA 0.860 52.894 52.037 -0.006 0.000 0.750 72 A CB -0.014 18.989 19.000 0.005 0.000 0.780 72 A HN 0.257 nan 8.150 nan 0.000 0.478 73 R N -2.426 118.064 120.500 -0.017 0.000 2.526 73 R HA 0.296 4.636 4.340 -0.000 0.000 0.346 73 R C 0.699 176.979 176.300 -0.033 0.000 0.926 73 R CA 0.578 56.668 56.100 -0.017 0.000 1.147 73 R CB 0.421 30.718 30.300 -0.004 0.000 1.629 73 R HN 0.648 nan 8.270 nan 0.000 0.516 74 G N 1.862 110.625 108.800 -0.062 0.000 2.368 74 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.290 74 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.290 74 G C -0.467 174.380 174.900 -0.089 0.000 1.098 74 G CA -0.124 44.921 45.100 -0.092 0.000 1.073 74 G HN 0.370 nan 8.290 nan 0.000 0.511 75 E N 0.799 120.932 120.200 -0.112 0.000 3.012 75 E HA 0.319 4.669 4.350 -0.000 0.000 0.228 75 E C 1.023 177.563 176.600 -0.099 0.000 1.184 75 E CA -0.096 56.272 56.400 -0.053 0.000 1.407 75 E CB 0.228 29.949 29.700 0.035 0.000 1.438 75 E HN 0.959 nan 8.360 nan 0.000 0.435 76 K N 0.413 120.712 120.400 -0.169 0.000 2.004 76 K HA -0.392 3.928 4.320 -0.000 0.000 0.330 76 K C 0.067 176.459 176.600 -0.346 0.000 1.691 76 K CA 0.941 57.132 56.287 -0.160 0.000 0.727 76 K CB -1.596 30.899 32.500 -0.009 0.000 0.956 76 K HN 0.238 nan 8.250 nan 0.000 0.826 77 Y N 0.000 120.313 120.300 0.022 0.000 0.000 77 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 77 Y CA 0.000 58.116 58.100 0.027 0.000 0.000 77 Y CB 0.000 38.477 38.460 0.027 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000