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 3lnx_1_D DATA FIRST_RESID 1 DATA SEQUENCE PKPGDIFEVE LAKNDNSLGI SVTGGVNTSV RHGGIYVKAV IPQGAAESDG DATA SEQUENCE RIHKGDRVLA VNGVSLEGAT HKQAVETLRN TGQVVHLLLE KGQS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.268 177.300 -0.054 0.000 1.155 1 P CA 0.000 63.048 63.100 -0.086 0.000 0.800 1 P CB 0.000 31.616 31.700 -0.140 0.000 0.726 2 K N 0.840 121.235 120.400 -0.008 0.000 2.087 2 K HA 0.587 4.907 4.320 -0.001 0.000 0.255 2 K C -2.490 174.130 176.600 0.033 0.000 0.988 2 K CA -1.820 54.469 56.287 0.004 0.000 0.915 2 K CB 0.281 32.787 32.500 0.010 0.000 1.043 2 K HN 0.208 nan 8.250 nan 0.000 0.457 3 P HA -0.099 nan 4.420 nan 0.000 0.264 3 P C 0.538 177.880 177.300 0.070 0.000 1.183 3 P CA 1.096 64.232 63.100 0.060 0.000 0.763 3 P CB 0.424 32.151 31.700 0.043 0.000 0.807 4 G N 2.062 110.920 108.800 0.096 0.000 2.258 4 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.233 4 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.233 4 G C -0.037 174.919 174.900 0.093 0.000 1.006 4 G CA -0.293 44.859 45.100 0.086 0.000 0.620 4 G HN 0.504 nan 8.290 nan 0.000 0.511 5 D N 1.469 121.937 120.400 0.112 0.000 2.382 5 D HA 0.423 5.063 4.640 -0.001 0.000 0.245 5 D C 1.113 177.525 176.300 0.187 0.000 1.120 5 D CA -0.155 53.921 54.000 0.128 0.000 0.890 5 D CB 0.718 41.590 40.800 0.121 0.000 1.201 5 D HN 0.171 nan 8.370 nan 0.000 0.433 6 I N 2.768 123.419 120.570 0.135 0.000 2.529 6 I HA 0.233 4.403 4.170 -0.001 0.000 0.284 6 I C 0.246 176.496 176.117 0.222 0.000 1.082 6 I CA -0.198 61.163 61.300 0.102 0.000 1.406 6 I CB -0.306 37.714 38.000 0.033 0.000 1.405 6 I HN 0.299 nan 8.210 nan 0.000 0.548 7 F N 3.558 123.517 119.950 0.014 0.000 2.662 7 F HA 0.744 5.271 4.527 -0.000 0.000 0.312 7 F C -0.834 174.979 175.800 0.021 0.000 1.113 7 F CA -1.026 56.988 58.000 0.023 0.000 0.951 7 F CB 1.473 40.492 39.000 0.031 0.000 1.344 7 F HN 0.543 nan 8.300 nan 0.000 0.462 8 E N 1.172 121.461 120.200 0.148 0.000 2.312 8 E HA 0.724 5.073 4.350 -0.001 0.000 0.267 8 E C -1.592 175.131 176.600 0.204 0.000 0.894 8 E CA -1.310 55.134 56.400 0.073 0.000 0.773 8 E CB 2.873 32.664 29.700 0.151 0.000 1.241 8 E HN 0.962 nan 8.360 nan 0.000 0.432 9 V N -1.442 118.578 119.914 0.176 0.000 2.925 9 V HA 0.544 4.663 4.120 -0.001 0.000 0.311 9 V C -1.027 175.173 176.094 0.177 0.000 1.104 9 V CA -0.960 61.446 62.300 0.176 0.000 0.954 9 V CB 2.054 33.980 31.823 0.172 0.000 1.022 9 V HN 0.712 nan 8.190 nan 0.000 0.427 10 E N 3.079 123.339 120.200 0.099 0.000 2.073 10 E HA 0.494 4.844 4.350 -0.001 0.000 0.269 10 E C -1.353 175.274 176.600 0.045 0.000 0.917 10 E CA -0.367 56.068 56.400 0.057 0.000 0.757 10 E CB 1.936 31.628 29.700 -0.014 0.000 1.111 10 E HN 0.727 nan 8.360 nan 0.000 0.410 11 L N 2.611 123.862 121.223 0.047 0.000 2.287 11 L HA 0.487 4.827 4.340 -0.001 0.000 0.287 11 L C -0.518 176.364 176.870 0.019 0.000 1.022 11 L CA -0.583 54.276 54.840 0.032 0.000 0.814 11 L CB 1.343 43.420 42.059 0.031 0.000 1.217 11 L HN 0.441 nan 8.230 nan 0.000 0.420 12 A N 5.213 128.041 122.820 0.013 0.000 2.363 12 A HA 0.461 4.781 4.320 -0.001 0.000 0.270 12 A C 0.088 177.676 177.584 0.006 0.000 1.121 12 A CA -0.483 51.558 52.037 0.008 0.000 0.800 12 A CB 0.092 19.095 19.000 0.005 0.000 1.052 12 A HN 0.764 nan 8.150 nan 0.000 0.493 13 K N 1.245 121.648 120.400 0.004 0.000 2.258 13 K HA 0.194 4.513 4.320 -0.001 0.000 0.264 13 K C -0.383 176.218 176.600 0.002 0.000 1.007 13 K CA -0.178 56.110 56.287 0.003 0.000 0.941 13 K CB 0.420 32.921 32.500 0.001 0.000 0.966 13 K HN 0.706 nan 8.250 nan 0.000 0.480 14 N N 1.185 119.886 118.700 0.002 0.000 2.284 14 N HA 0.117 4.857 4.740 -0.001 0.000 0.300 14 N C -1.392 174.120 175.510 0.002 0.000 1.047 14 N CA -0.159 52.893 53.050 0.002 0.000 0.821 14 N CB 0.992 39.480 38.487 0.002 0.000 1.337 14 N HN 0.521 nan 8.380 nan 0.000 0.482 15 D N 1.685 122.086 120.400 0.002 0.000 2.837 15 D HA -0.258 4.381 4.640 -0.001 0.000 0.230 15 D C -0.325 175.976 176.300 0.002 0.000 1.152 15 D CA 0.771 54.773 54.000 0.002 0.000 0.736 15 D CB -1.055 39.747 40.800 0.003 0.000 1.084 15 D HN 0.868 nan 8.370 nan 0.000 0.429 16 N N -0.880 117.820 118.700 0.001 0.000 2.714 16 N HA -0.244 4.495 4.740 -0.001 0.000 0.250 16 N C -1.037 174.473 175.510 -0.000 0.000 1.117 16 N CA 1.435 54.485 53.050 0.000 0.000 0.719 16 N CB -0.572 37.915 38.487 -0.000 0.000 1.081 16 N HN 0.437 nan 8.380 nan 0.000 0.557 17 S N -0.977 114.724 115.700 0.000 0.000 2.536 17 S HA 0.573 5.043 4.470 -0.001 0.000 0.287 17 S C 0.913 175.513 174.600 -0.000 0.000 1.101 17 S CA -0.845 57.355 58.200 -0.000 0.000 0.950 17 S CB 1.059 64.260 63.200 0.002 0.000 1.056 17 S HN 0.220 nan 8.310 nan 0.000 0.481 18 L N 3.395 124.616 121.223 -0.002 0.000 2.465 18 L HA 0.232 4.572 4.340 -0.001 0.000 0.224 18 L C 1.823 178.693 176.870 -0.000 0.000 1.145 18 L CA 0.706 55.545 54.840 -0.001 0.000 0.834 18 L CB -0.632 41.424 42.059 -0.005 0.000 0.944 18 L HN 1.095 nan 8.230 nan 0.000 0.451 19 G N 1.432 110.233 108.800 0.001 0.000 2.160 19 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.244 19 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.244 19 G C 0.116 175.020 174.900 0.005 0.000 1.022 19 G CA 0.490 45.592 45.100 0.003 0.000 0.741 19 G HN 0.479 nan 8.290 nan 0.000 0.508 20 I N -2.405 118.170 120.570 0.007 0.000 2.828 20 I HA 0.894 5.064 4.170 -0.001 0.000 0.302 20 I C 0.032 176.161 176.117 0.021 0.000 1.101 20 I CA -0.776 60.533 61.300 0.015 0.000 1.031 20 I CB 2.426 40.434 38.000 0.012 0.000 1.231 20 I HN 0.306 nan 8.210 nan 0.000 0.427 21 S N 3.741 119.463 115.700 0.037 0.000 2.537 21 S HA 0.854 5.323 4.470 -0.001 0.000 0.301 21 S C -0.280 174.363 174.600 0.073 0.000 1.092 21 S CA -0.579 57.653 58.200 0.053 0.000 1.048 21 S CB 1.810 65.047 63.200 0.062 0.000 1.053 21 S HN 0.941 nan 8.310 nan 0.000 0.501 22 V N -1.040 118.932 119.914 0.097 0.000 2.919 22 V HA 0.924 5.044 4.120 -0.001 0.000 0.316 22 V C -0.086 176.172 176.094 0.273 0.000 1.077 22 V CA -0.501 61.875 62.300 0.125 0.000 0.977 22 V CB 1.359 33.199 31.823 0.028 0.000 1.039 22 V HN 1.016 nan 8.190 nan 0.000 0.441 23 T N 0.954 115.658 114.554 0.250 0.000 2.906 23 T HA 0.845 5.194 4.350 -0.001 0.000 0.295 23 T C -0.098 174.776 174.700 0.289 0.000 1.061 23 T CA 0.797 63.042 62.100 0.242 0.000 1.000 23 T CB 1.029 69.971 68.868 0.122 0.000 1.103 23 T HN 2.639 nan 8.240 nan 0.000 0.486 24 G N 0.612 109.561 108.800 0.248 0.000 2.498 24 G HA2 0.491 4.451 3.960 -0.001 0.000 0.651 24 G HA3 0.491 4.451 3.960 -0.001 0.000 0.651 24 G C -0.014 175.024 174.900 0.231 0.000 1.284 24 G CA -0.136 45.105 45.100 0.234 0.000 0.950 24 G HN 2.172 nan 8.290 nan 0.000 0.511 25 G N -3.040 105.857 108.800 0.162 0.000 2.317 25 G HA2 0.516 4.475 3.960 -0.001 0.000 0.445 25 G HA3 0.516 4.475 3.960 -0.001 0.000 0.445 25 G C 0.794 175.748 174.900 0.089 0.000 1.486 25 G CA 0.776 45.948 45.100 0.119 0.000 0.991 25 G HN 2.230 nan 8.290 nan 0.000 0.660 26 V N -0.982 118.971 119.914 0.066 0.000 2.594 26 V HA -0.093 4.027 4.120 -0.001 0.000 0.253 26 V C 2.321 178.444 176.094 0.048 0.000 1.069 26 V CA 2.262 64.595 62.300 0.055 0.000 1.082 26 V CB -0.667 31.179 31.823 0.040 0.000 0.680 26 V HN 1.008 nan 8.190 nan 0.000 0.469 27 N N 2.232 120.962 118.700 0.049 0.000 2.550 27 N HA -0.054 4.686 4.740 -0.001 0.000 0.186 27 N C 0.803 176.331 175.510 0.030 0.000 1.110 27 N CA 1.097 54.169 53.050 0.037 0.000 0.912 27 N CB -0.773 37.738 38.487 0.040 0.000 0.968 27 N HN 0.815 nan 8.380 nan 0.000 0.448 28 T N -4.666 109.911 114.554 0.037 0.000 2.950 28 T HA 0.366 4.716 4.350 -0.001 0.000 0.288 28 T C 0.496 175.206 174.700 0.017 0.000 1.035 28 T CA -0.735 61.378 62.100 0.021 0.000 1.028 28 T CB 1.774 70.659 68.868 0.028 0.000 1.109 28 T HN -0.071 nan 8.240 nan 0.000 0.514 29 S N 0.583 116.281 115.700 -0.004 0.000 2.575 29 S HA 0.204 4.674 4.470 -0.001 0.000 0.215 29 S C 0.619 175.194 174.600 -0.042 0.000 0.966 29 S CA -0.505 57.685 58.200 -0.017 0.000 0.911 29 S CB -0.627 62.559 63.200 -0.023 0.000 0.780 29 S HN 0.632 nan 8.310 nan 0.000 0.514 30 V N 3.624 123.519 119.914 -0.032 0.000 2.752 30 V HA -0.014 4.106 4.120 -0.001 0.000 0.306 30 V C 0.795 176.841 176.094 -0.080 0.000 1.099 30 V CA 0.316 62.581 62.300 -0.058 0.000 1.240 30 V CB -0.274 31.554 31.823 0.009 0.000 0.887 30 V HN 0.463 nan 8.190 nan 0.000 0.499 31 R N 4.294 124.665 120.500 -0.215 0.000 2.494 31 R HA -0.000 4.339 4.340 -0.001 0.000 0.291 31 R C 1.022 177.191 176.300 -0.219 0.000 0.953 31 R CA 0.573 56.441 56.100 -0.388 0.000 1.098 31 R CB -0.462 29.511 30.300 -0.546 0.000 0.911 31 R HN 1.007 nan 8.270 nan 0.000 0.407 32 H N 0.678 119.788 119.070 0.065 0.000 3.580 32 H HA -0.251 4.304 4.556 -0.001 0.000 0.224 32 H C 1.212 176.590 175.328 0.084 0.000 1.047 32 H CA 0.756 56.847 56.048 0.072 0.000 1.204 32 H CB -1.122 28.688 29.762 0.080 0.000 1.193 32 H HN 1.099 nan 8.280 nan 0.000 0.319 33 G N -0.884 108.014 108.800 0.163 0.000 2.176 33 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.253 33 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.253 33 G C 0.772 175.771 174.900 0.164 0.000 0.979 33 G CA 0.224 45.407 45.100 0.139 0.000 0.641 33 G HN 1.058 nan 8.290 nan 0.000 0.530 34 G N -0.377 108.574 108.800 0.252 0.000 2.690 34 G HA2 0.447 4.407 3.960 -0.001 0.000 0.239 34 G HA3 0.447 4.407 3.960 -0.001 0.000 0.239 34 G C 0.242 175.181 174.900 0.065 0.000 1.233 34 G CA -0.119 45.050 45.100 0.115 0.000 0.847 34 G HN 0.474 nan 8.290 nan 0.000 0.588 35 I N 0.920 121.366 120.570 -0.206 0.000 2.315 35 I HA 0.329 4.498 4.170 -0.001 0.000 0.291 35 I C -0.750 175.154 176.117 -0.355 0.000 1.006 35 I CA -0.841 60.382 61.300 -0.128 0.000 1.265 35 I CB 0.419 38.350 38.000 -0.114 0.000 1.387 35 I HN 0.300 nan 8.210 nan 0.000 0.475 36 Y N 4.178 124.497 120.300 0.033 0.000 2.524 36 Y HA 0.429 4.979 4.550 -0.000 0.000 0.344 36 Y C 0.280 176.204 175.900 0.039 0.000 1.012 36 Y CA -1.100 57.020 58.100 0.033 0.000 1.068 36 Y CB 1.685 40.166 38.460 0.036 0.000 1.249 36 Y HN 0.159 nan 8.280 nan 0.000 0.468 37 V N 3.396 123.422 119.914 0.188 0.000 2.446 37 V HA 0.002 4.122 4.120 -0.001 0.000 0.276 37 V C 1.057 177.233 176.094 0.136 0.000 1.030 37 V CA 0.110 62.488 62.300 0.129 0.000 1.033 37 V CB 0.900 32.789 31.823 0.110 0.000 0.993 37 V HN 0.848 nan 8.190 nan 0.000 0.477 38 K N 3.859 124.326 120.400 0.112 0.000 2.098 38 K HA 0.307 4.627 4.320 -0.001 0.000 0.203 38 K C 0.575 177.218 176.600 0.071 0.000 1.051 38 K CA 1.124 57.465 56.287 0.091 0.000 0.957 38 K CB 0.287 32.840 32.500 0.088 0.000 0.738 38 K HN 0.804 nan 8.250 nan 0.000 0.447 39 A N 0.502 123.362 122.820 0.066 0.000 2.577 39 A HA 0.389 4.708 4.320 -0.001 0.000 0.297 39 A C -1.237 176.374 177.584 0.045 0.000 1.060 39 A CA -0.774 51.296 52.037 0.054 0.000 0.697 39 A CB 1.393 20.419 19.000 0.044 0.000 1.281 39 A HN 0.046 nan 8.150 nan 0.000 0.402 40 V N 0.971 120.909 119.914 0.040 0.000 2.407 40 V HA 0.678 4.798 4.120 -0.001 0.000 0.278 40 V C -0.134 175.972 176.094 0.020 0.000 1.037 40 V CA -0.821 61.491 62.300 0.020 0.000 0.900 40 V CB 0.767 32.590 31.823 -0.000 0.000 0.983 40 V HN 0.594 nan 8.190 nan 0.000 0.459 41 I N 6.128 126.707 120.570 0.015 0.000 2.471 41 I HA 0.350 4.520 4.170 -0.001 0.000 0.286 41 I C -2.008 174.116 176.117 0.012 0.000 1.079 41 I CA -2.560 58.749 61.300 0.015 0.000 1.398 41 I CB 0.360 38.368 38.000 0.013 0.000 1.403 41 I HN 0.485 nan 8.210 nan 0.000 0.530 42 P HA -0.007 nan 4.420 nan 0.000 0.261 42 P C -0.020 177.286 177.300 0.009 0.000 1.173 42 P CA 0.358 63.466 63.100 0.013 0.000 0.760 42 P CB 0.178 31.886 31.700 0.013 0.000 0.783 43 Q N -0.816 118.989 119.800 0.008 0.000 2.393 43 Q HA -0.215 4.125 4.340 -0.001 0.000 0.235 43 Q C 0.854 176.857 176.000 0.004 0.000 0.823 43 Q CA 1.023 56.829 55.803 0.006 0.000 1.284 43 Q CB -2.374 26.368 28.738 0.006 0.000 1.669 43 Q HN 0.708 nan 8.270 nan 0.000 0.597 44 G N -0.676 108.126 108.800 0.003 0.000 2.588 44 G HA2 0.539 4.498 3.960 -0.001 0.000 0.281 44 G HA3 0.539 4.498 3.960 -0.001 0.000 0.281 44 G C 0.973 175.872 174.900 -0.001 0.000 1.236 44 G CA -0.106 44.995 45.100 0.002 0.000 0.969 44 G HN 0.262 nan 8.290 nan 0.000 0.504 45 A N -0.194 122.626 122.820 -0.001 0.000 1.877 45 A HA 0.124 4.444 4.320 -0.001 0.000 0.216 45 A C 2.760 180.340 177.584 -0.007 0.000 1.186 45 A CA 2.707 54.743 52.037 -0.002 0.000 0.620 45 A CB -1.019 17.981 19.000 0.001 0.000 0.822 45 A HN 1.327 nan 8.150 nan 0.000 0.443 46 A N -0.505 122.308 122.820 -0.011 0.000 1.940 46 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 46 A C 2.062 179.616 177.584 -0.049 0.000 1.176 46 A CA 1.911 53.933 52.037 -0.025 0.000 0.631 46 A CB -0.540 18.445 19.000 -0.024 0.000 0.814 46 A HN 0.705 nan 8.150 nan 0.000 0.446 47 E N -0.207 119.972 120.200 -0.035 0.000 2.072 47 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 47 E C 2.091 178.676 176.600 -0.025 0.000 0.985 47 E CA 1.249 57.626 56.400 -0.037 0.000 0.801 47 E CB -0.074 29.620 29.700 -0.011 0.000 0.750 47 E HN 0.549 nan 8.360 nan 0.000 0.452 48 S N 0.698 116.390 115.700 -0.013 0.000 2.382 48 S HA -0.186 4.284 4.470 -0.001 0.000 0.228 48 S C 1.572 176.168 174.600 -0.007 0.000 1.027 48 S CA 1.479 59.676 58.200 -0.005 0.000 0.991 48 S CB -0.330 62.869 63.200 -0.001 0.000 0.823 48 S HN 0.424 nan 8.310 nan 0.000 0.469 49 D N 0.247 120.640 120.400 -0.012 0.000 2.117 49 D HA 0.003 4.643 4.640 -0.001 0.000 0.198 49 D C 1.468 177.757 176.300 -0.018 0.000 0.982 49 D CA 1.438 55.433 54.000 -0.008 0.000 0.828 49 D CB -0.319 40.480 40.800 -0.001 0.000 0.967 49 D HN 0.410 nan 8.370 nan 0.000 0.464 50 G N -0.236 108.533 108.800 -0.053 0.000 2.176 50 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.253 50 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.253 50 G C 1.206 176.045 174.900 -0.101 0.000 0.979 50 G CA 0.438 45.497 45.100 -0.068 0.000 0.641 50 G HN 0.391 nan 8.290 nan 0.000 0.530 51 R N -0.749 119.689 120.500 -0.103 0.000 2.265 51 R HA 0.417 4.757 4.340 -0.001 0.000 0.194 51 R C 0.827 177.080 176.300 -0.079 0.000 0.931 51 R CA 0.292 56.345 56.100 -0.077 0.000 1.032 51 R CB 0.456 30.759 30.300 0.005 0.000 0.980 51 R HN 0.463 nan 8.270 nan 0.000 0.497 52 I N 0.768 121.241 120.570 -0.162 0.000 2.404 52 I HA 0.267 4.437 4.170 -0.001 0.000 0.293 52 I C -0.631 175.257 176.117 -0.381 0.000 0.992 52 I CA -0.702 60.577 61.300 -0.036 0.000 1.149 52 I CB 1.595 39.628 38.000 0.054 0.000 1.315 52 I HN 0.035 nan 8.210 nan 0.000 0.446 53 H N 3.001 122.144 119.070 0.121 0.000 2.894 53 H HA 0.331 4.887 4.556 -0.000 0.000 0.368 53 H C -0.679 174.705 175.328 0.093 0.000 1.181 53 H CA -1.081 55.016 56.048 0.082 0.000 1.146 53 H CB 1.395 31.189 29.762 0.054 0.000 1.839 53 H HN 0.375 nan 8.280 nan 0.000 0.557 54 K N 0.648 121.168 120.400 0.199 0.000 2.530 54 K HA 0.116 4.436 4.320 -0.001 0.000 0.280 54 K C 0.748 177.440 176.600 0.154 0.000 1.004 54 K CA 1.423 57.795 56.287 0.143 0.000 1.071 54 K CB -0.269 32.293 32.500 0.104 0.000 0.876 54 K HN 0.942 nan 8.250 nan 0.000 0.487 55 G N 3.124 112.020 108.800 0.160 0.000 2.254 55 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.225 55 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.225 55 G C -0.473 174.583 174.900 0.260 0.000 1.003 55 G CA 0.059 45.263 45.100 0.172 0.000 0.622 55 G HN 0.719 nan 8.290 nan 0.000 0.507 56 D N 0.724 121.268 120.400 0.241 0.000 2.414 56 D HA 0.407 5.047 4.640 -0.001 0.000 0.242 56 D C 0.772 177.162 176.300 0.149 0.000 1.129 56 D CA 0.068 54.203 54.000 0.225 0.000 0.885 56 D CB 0.793 41.741 40.800 0.247 0.000 1.198 56 D HN 0.476 nan 8.370 nan 0.000 0.437 57 R N 1.487 122.000 120.500 0.022 0.000 2.254 57 R HA 0.336 4.675 4.340 -0.001 0.000 0.318 57 R C -1.069 175.074 176.300 -0.260 0.000 1.031 57 R CA -0.646 55.272 56.100 -0.304 0.000 0.905 57 R CB 0.634 30.706 30.300 -0.380 0.000 1.050 57 R HN 0.149 nan 8.270 nan 0.000 0.456 58 V N 7.631 127.380 119.914 -0.275 0.000 2.389 58 V HA 0.076 4.195 4.120 -0.001 0.000 0.264 58 V C 1.157 177.116 176.094 -0.226 0.000 1.049 58 V CA -0.052 62.115 62.300 -0.221 0.000 0.932 58 V CB 1.055 32.781 31.823 -0.162 0.000 1.011 58 V HN 0.870 nan 8.190 nan 0.000 0.475 59 L N 3.717 124.811 121.223 -0.216 0.000 2.298 59 L HA 0.494 4.834 4.340 -0.001 0.000 0.209 59 L C 0.980 177.756 176.870 -0.158 0.000 1.084 59 L CA 0.907 55.638 54.840 -0.181 0.000 0.816 59 L CB 0.131 42.089 42.059 -0.168 0.000 0.967 59 L HN 0.757 nan 8.230 nan 0.000 0.460 60 A N -0.773 121.942 122.820 -0.176 0.000 2.612 60 A HA 0.678 4.998 4.320 -0.001 0.000 0.293 60 A C -1.524 175.957 177.584 -0.173 0.000 1.075 60 A CA -0.390 51.551 52.037 -0.161 0.000 0.680 60 A CB 1.735 20.636 19.000 -0.166 0.000 1.279 60 A HN -0.225 nan 8.150 nan 0.000 0.411 61 V N 2.305 122.138 119.914 -0.135 0.000 2.525 61 V HA 0.408 4.527 4.120 -0.001 0.000 0.299 61 V C -0.154 175.889 176.094 -0.085 0.000 1.034 61 V CA -0.650 61.583 62.300 -0.111 0.000 0.863 61 V CB 1.294 33.070 31.823 -0.078 0.000 0.999 61 V HN 0.970 nan 8.190 nan 0.000 0.423 62 N N 3.904 122.563 118.700 -0.069 0.000 2.721 62 N HA -0.211 4.528 4.740 -0.001 0.000 0.249 62 N C 1.139 176.643 175.510 -0.011 0.000 1.072 62 N CA 1.792 54.847 53.050 0.008 0.000 0.710 62 N CB -1.041 37.457 38.487 0.017 0.000 0.993 62 N HN 1.583 nan 8.380 nan 0.000 0.547 63 G N -3.312 105.445 108.800 -0.072 0.000 2.175 63 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.244 63 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.244 63 G C -0.111 174.756 174.900 -0.055 0.000 0.982 63 G CA 0.230 45.300 45.100 -0.050 0.000 0.641 63 G HN 0.543 nan 8.290 nan 0.000 0.527 64 V N 1.348 121.224 119.914 -0.064 0.000 2.448 64 V HA 0.711 4.830 4.120 -0.001 0.000 0.295 64 V C 0.940 176.991 176.094 -0.071 0.000 1.025 64 V CA -0.099 62.167 62.300 -0.056 0.000 0.859 64 V CB 1.562 33.360 31.823 -0.042 0.000 0.988 64 V HN 0.621 nan 8.190 nan 0.000 0.431 65 S N 4.024 119.685 115.700 -0.065 0.000 2.563 65 S HA 0.211 4.680 4.470 -0.001 0.000 0.284 65 S C 0.849 175.409 174.600 -0.067 0.000 1.331 65 S CA -0.239 57.919 58.200 -0.071 0.000 1.047 65 S CB 0.296 63.461 63.200 -0.057 0.000 0.859 65 S HN 0.622 nan 8.310 nan 0.000 0.514 66 L N 2.585 123.761 121.223 -0.078 0.000 2.592 66 L HA 0.239 4.578 4.340 -0.001 0.000 0.227 66 L C 1.321 178.158 176.870 -0.054 0.000 1.127 66 L CA 0.088 54.885 54.840 -0.071 0.000 0.884 66 L CB -0.307 41.698 42.059 -0.091 0.000 1.065 66 L HN 0.747 nan 8.230 nan 0.000 0.457 67 E N 1.103 121.273 120.200 -0.049 0.000 2.480 67 E HA 0.035 4.384 4.350 -0.001 0.000 0.258 67 E C 1.049 177.637 176.600 -0.020 0.000 0.984 67 E CA 0.915 57.296 56.400 -0.032 0.000 0.930 67 E CB 0.375 30.058 29.700 -0.030 0.000 0.936 67 E HN 0.379 nan 8.360 nan 0.000 0.466 68 G N 2.648 111.444 108.800 -0.007 0.000 2.176 68 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.232 68 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.232 68 G C 0.224 175.125 174.900 0.001 0.000 0.986 68 G CA 0.025 45.125 45.100 0.000 0.000 0.643 68 G HN 0.864 nan 8.290 nan 0.000 0.522 69 A N 1.089 123.905 122.820 -0.006 0.000 2.450 69 A HA 0.675 4.995 4.320 -0.001 0.000 0.255 69 A C 1.067 178.659 177.584 0.013 0.000 1.096 69 A CA 1.153 53.185 52.037 -0.007 0.000 0.778 69 A CB 0.149 19.132 19.000 -0.028 0.000 1.031 69 A HN 1.772 nan 8.150 nan 0.000 0.494 70 T N -0.319 114.247 114.554 0.020 0.000 2.788 70 T HA 0.130 4.480 4.350 -0.001 0.000 0.287 70 T C 1.241 175.977 174.700 0.061 0.000 1.007 70 T CA 0.349 62.479 62.100 0.050 0.000 1.005 70 T CB 0.356 69.252 68.868 0.047 0.000 1.012 70 T HN 0.711 nan 8.240 nan 0.000 0.530 71 H N 1.106 120.183 119.070 0.012 0.000 2.319 71 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 71 H C 1.937 177.269 175.328 0.006 0.000 1.092 71 H CA 2.247 58.303 56.048 0.012 0.000 1.302 71 H CB -0.054 29.718 29.762 0.016 0.000 1.373 71 H HN 0.696 nan 8.280 nan 0.000 0.497 72 K N 0.189 120.630 120.400 0.069 0.000 2.074 72 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 72 K C 2.517 179.088 176.600 -0.049 0.000 1.048 72 K CA 1.902 58.198 56.287 0.014 0.000 0.926 72 K CB -0.073 32.454 32.500 0.045 0.000 0.713 72 K HN 0.515 nan 8.250 nan 0.000 0.444 73 Q N -0.058 119.720 119.800 -0.037 0.000 2.079 73 Q HA -0.094 4.246 4.340 -0.001 0.000 0.200 73 Q C 2.234 178.190 176.000 -0.073 0.000 0.974 73 Q CA 1.233 57.010 55.803 -0.043 0.000 0.840 73 Q CB -0.144 28.579 28.738 -0.024 0.000 0.898 73 Q HN 0.343 nan 8.270 nan 0.000 0.430 74 A N 0.608 123.364 122.820 -0.107 0.000 1.858 74 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 74 A C 2.374 179.867 177.584 -0.151 0.000 1.190 74 A CA 1.491 53.450 52.037 -0.130 0.000 0.617 74 A CB -0.931 17.978 19.000 -0.152 0.000 0.827 74 A HN 0.208 nan 8.150 nan 0.000 0.443 75 V N -0.067 119.714 119.914 -0.222 0.000 2.282 75 V HA -0.275 3.845 4.120 -0.001 0.000 0.249 75 V C 2.644 178.683 176.094 -0.093 0.000 1.057 75 V CA 2.549 64.746 62.300 -0.172 0.000 1.032 75 V CB -0.777 30.928 31.823 -0.197 0.000 0.645 75 V HN 0.585 nan 8.190 nan 0.000 0.447 76 E N -0.013 120.141 120.200 -0.076 0.000 2.072 76 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 76 E C 2.355 178.929 176.600 -0.043 0.000 0.985 76 E CA 1.694 58.066 56.400 -0.046 0.000 0.801 76 E CB -0.641 29.038 29.700 -0.035 0.000 0.750 76 E HN 0.593 nan 8.360 nan 0.000 0.452 77 T N 0.657 115.180 114.554 -0.052 0.000 2.720 77 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 77 T C 1.846 176.519 174.700 -0.045 0.000 1.037 77 T CA 1.173 63.245 62.100 -0.047 0.000 1.144 77 T CB -0.262 68.573 68.868 -0.055 0.000 0.864 77 T HN 0.101 nan 8.240 nan 0.000 0.444 78 L N 0.138 121.328 121.223 -0.054 0.000 2.093 78 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 78 L C 2.826 179.676 176.870 -0.033 0.000 1.085 78 L CA 1.272 56.084 54.840 -0.046 0.000 0.755 78 L CB -0.366 41.660 42.059 -0.054 0.000 0.904 78 L HN 0.139 nan 8.230 nan 0.000 0.435 79 R N -0.362 120.119 120.500 -0.032 0.000 2.090 79 R HA -0.084 4.256 4.340 -0.001 0.000 0.228 79 R C 1.025 177.315 176.300 -0.017 0.000 1.110 79 R CA 0.707 56.794 56.100 -0.022 0.000 0.973 79 R CB -0.346 29.941 30.300 -0.021 0.000 0.869 79 R HN 0.170 nan 8.270 nan 0.000 0.440 80 N N 1.719 120.407 118.700 -0.019 0.000 3.210 80 N HA -0.032 4.707 4.740 -0.001 0.000 0.314 80 N C -1.216 174.286 175.510 -0.013 0.000 1.291 80 N CA 0.105 53.146 53.050 -0.015 0.000 1.202 80 N CB 0.061 38.538 38.487 -0.016 0.000 1.475 80 N HN 0.158 nan 8.380 nan 0.000 0.554 81 T N -3.758 110.790 114.554 -0.010 0.000 2.865 81 T HA 0.757 5.106 4.350 -0.001 0.000 0.294 81 T C 0.661 175.359 174.700 -0.003 0.000 1.119 81 T CA -0.828 61.268 62.100 -0.006 0.000 1.007 81 T CB 1.289 70.153 68.868 -0.007 0.000 1.225 81 T HN 0.066 nan 8.240 nan 0.000 0.515 82 G N -0.455 108.345 108.800 -0.000 0.000 2.509 82 G HA2 0.380 4.339 3.960 -0.001 0.000 0.269 82 G HA3 0.380 4.339 3.960 -0.001 0.000 0.269 82 G C 0.585 175.485 174.900 0.001 0.000 1.416 82 G CA -0.048 45.052 45.100 0.000 0.000 1.052 82 G HN 0.791 nan 8.290 nan 0.000 0.542 83 Q N -1.657 118.143 119.800 0.001 0.000 2.230 83 Q HA 0.047 4.387 4.340 -0.001 0.000 0.202 83 Q C 0.441 176.443 176.000 0.003 0.000 0.963 83 Q CA 0.844 56.647 55.803 0.001 0.000 0.866 83 Q CB -0.031 28.707 28.738 0.000 0.000 0.931 83 Q HN 0.176 nan 8.270 nan 0.000 0.452 84 V N 0.989 120.905 119.914 0.004 0.000 2.495 84 V HA 0.484 4.604 4.120 -0.001 0.000 0.298 84 V C -0.868 175.236 176.094 0.017 0.000 1.031 84 V CA -0.911 61.393 62.300 0.008 0.000 0.871 84 V CB 1.980 33.804 31.823 0.002 0.000 0.988 84 V HN -0.016 nan 8.190 nan 0.000 0.432 85 V N 3.791 123.722 119.914 0.028 0.000 2.540 85 V HA 0.403 4.523 4.120 -0.001 0.000 0.302 85 V C -0.226 175.926 176.094 0.096 0.000 1.035 85 V CA -0.738 61.589 62.300 0.045 0.000 0.873 85 V CB 1.683 33.519 31.823 0.021 0.000 0.992 85 V HN 0.915 nan 8.190 nan 0.000 0.428 86 H N 5.132 124.189 119.070 -0.023 0.000 2.668 86 H HA 0.639 5.195 4.556 -0.001 0.000 0.303 86 H C -1.250 174.052 175.328 -0.044 0.000 1.074 86 H CA -0.614 55.418 56.048 -0.027 0.000 1.406 86 H CB 0.828 30.575 29.762 -0.025 0.000 1.442 86 H HN 0.488 nan 8.280 nan 0.000 0.482 87 L N 5.973 127.174 121.223 -0.036 0.000 2.365 87 L HA 0.285 4.624 4.340 -0.001 0.000 0.273 87 L C -1.079 175.622 176.870 -0.282 0.000 1.000 87 L CA -1.031 53.703 54.840 -0.176 0.000 0.819 87 L CB 2.143 44.142 42.059 -0.101 0.000 1.284 87 L HN 0.453 nan 8.230 nan 0.000 0.418 88 L N 3.926 124.948 121.223 -0.334 0.000 2.313 88 L HA 0.721 5.061 4.340 -0.001 0.000 0.283 88 L C -1.166 175.481 176.870 -0.371 0.000 1.013 88 L CA -0.034 54.602 54.840 -0.341 0.000 0.816 88 L CB 1.410 43.293 42.059 -0.293 0.000 1.236 88 L HN 0.414 nan 8.230 nan 0.000 0.419 89 L N 3.673 124.565 121.223 -0.551 0.000 2.350 89 L HA 0.609 4.948 4.340 -0.001 0.000 0.260 89 L C -0.574 176.016 176.870 -0.467 0.000 1.015 89 L CA -0.501 53.979 54.840 -0.600 0.000 0.821 89 L CB 1.955 43.449 42.059 -0.942 0.000 1.370 89 L HN 0.571 nan 8.230 nan 0.000 0.416 90 E N 1.553 121.627 120.200 -0.210 0.000 2.158 90 E HA 0.277 4.627 4.350 -0.001 0.000 0.271 90 E C -0.995 175.712 176.600 0.179 0.000 0.911 90 E CA -1.004 55.396 56.400 0.001 0.000 0.767 90 E CB 1.590 31.300 29.700 0.018 0.000 1.120 90 E HN 0.415 nan 8.360 nan 0.000 0.405 91 K N 3.049 123.669 120.400 0.366 0.000 2.436 91 K HA 0.158 4.477 4.320 -0.001 0.000 0.282 91 K C -0.025 176.706 176.600 0.219 0.000 1.044 91 K CA 0.253 56.770 56.287 0.383 0.000 1.028 91 K CB 0.583 33.242 32.500 0.265 0.000 0.919 91 K HN 0.570 nan 8.250 nan 0.000 0.474 92 G N 2.228 111.155 108.800 0.211 0.000 2.563 92 G HA2 0.208 4.168 3.960 -0.001 0.000 0.283 92 G HA3 0.208 4.168 3.960 -0.001 0.000 0.283 92 G C -0.512 174.449 174.900 0.103 0.000 1.309 92 G CA 0.149 45.348 45.100 0.165 0.000 1.022 92 G HN 0.878 nan 8.290 nan 0.000 0.501 93 Q N -1.836 118.009 119.800 0.076 0.000 2.464 93 Q HA -0.190 4.150 4.340 -0.001 0.000 0.246 93 Q C 0.691 176.710 176.000 0.033 0.000 0.763 93 Q CA 0.645 56.472 55.803 0.040 0.000 1.233 93 Q CB -1.961 26.791 28.738 0.022 0.000 1.361 93 Q HN 0.929 nan 8.270 nan 0.000 0.699 94 S N 0.000 115.728 115.700 0.046 0.000 2.498 94 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 94 S CA 0.000 58.224 58.200 0.040 0.000 1.107 94 S CB 0.000 63.232 63.200 0.053 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517