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 3iz6_1_T DATA FIRST_RESID 1 DATA SEQUENCE MQNEEGQMVD LYVPRKCSAT NRIITAKDHA SVQINIGHVD ENGLYDGRFT DATA SEQUENCE TFALSGFIRA QGDADSALDR LWQKRKAEVK QQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 Q N 2.090 121.884 119.800 -0.010 0.000 2.096 2 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 2 Q C 1.642 177.637 176.000 -0.008 0.000 0.982 2 Q CA 2.197 57.995 55.803 -0.009 0.000 0.850 2 Q CB -0.308 28.426 28.738 -0.007 0.000 0.901 2 Q HN 0.609 nan 8.270 nan 0.000 0.422 3 N N 1.022 119.718 118.700 -0.006 0.000 2.094 3 N HA -0.249 4.492 4.740 0.000 0.000 0.191 3 N C 1.241 176.748 175.510 -0.006 0.000 1.023 3 N CA 1.927 54.975 53.050 -0.004 0.000 0.857 3 N CB -0.574 37.911 38.487 -0.002 0.000 1.013 3 N HN 0.400 nan 8.380 nan 0.000 0.426 4 E N 0.517 120.711 120.200 -0.010 0.000 2.085 4 E HA -0.196 4.154 4.350 0.000 0.000 0.194 4 E C 1.896 178.486 176.600 -0.017 0.000 0.994 4 E CA 1.061 57.452 56.400 -0.015 0.000 0.801 4 E CB -0.160 29.527 29.700 -0.022 0.000 0.743 4 E HN 0.584 nan 8.360 nan 0.000 0.453 5 E N 0.720 120.910 120.200 -0.017 0.000 2.038 5 E HA -0.198 4.152 4.350 0.000 0.000 0.195 5 E C 2.236 178.830 176.600 -0.009 0.000 1.000 5 E CA 1.507 57.898 56.400 -0.016 0.000 0.803 5 E CB -0.257 29.435 29.700 -0.014 0.000 0.750 5 E HN 0.280 nan 8.360 nan 0.000 0.448 6 G N 0.203 108.999 108.800 -0.006 0.000 2.433 6 G HA2 -0.293 3.667 3.960 0.000 0.000 0.216 6 G HA3 -0.293 3.667 3.960 0.000 0.000 0.216 6 G C 1.521 176.422 174.900 0.002 0.000 1.186 6 G CA 0.903 46.002 45.100 -0.002 0.000 0.779 6 G HN 0.252 nan 8.290 nan 0.000 0.543 7 Q N -0.572 119.230 119.800 0.003 0.000 2.079 7 Q HA 0.073 4.413 4.340 0.000 0.000 0.200 7 Q C 2.735 178.740 176.000 0.010 0.000 0.974 7 Q CA 1.067 56.876 55.803 0.009 0.000 0.840 7 Q CB -0.211 28.532 28.738 0.009 0.000 0.898 7 Q HN 0.284 nan 8.270 nan 0.000 0.430 8 M N -0.091 119.510 119.600 0.001 0.000 2.144 8 M HA -0.093 4.387 4.480 0.000 0.000 0.260 8 M C 0.971 177.274 176.300 0.005 0.000 1.067 8 M CA 0.652 55.952 55.300 -0.000 0.000 1.095 8 M CB -0.904 31.686 32.600 -0.017 0.000 1.365 8 M HN 0.155 nan 8.290 nan 0.000 0.406 9 V N 2.010 121.925 119.914 0.002 0.000 3.239 9 V HA -0.198 3.922 4.120 0.000 0.000 0.297 9 V C 0.628 176.721 176.094 -0.003 0.000 1.206 9 V CA 0.182 62.481 62.300 -0.002 0.000 1.325 9 V CB 0.104 31.925 31.823 -0.002 0.000 0.981 9 V HN 0.478 nan 8.190 nan 0.000 0.513 10 D N 2.359 122.754 120.400 -0.009 0.000 2.303 10 D HA 0.004 4.644 4.640 0.000 0.000 0.233 10 D C 0.485 176.781 176.300 -0.006 0.000 1.313 10 D CA 0.673 54.667 54.000 -0.011 0.000 0.883 10 D CB 0.176 40.967 40.800 -0.016 0.000 1.220 10 D HN 0.653 nan 8.370 nan 0.000 0.490 11 L N 0.677 121.902 121.223 0.004 0.000 4.390 11 L HA -0.333 4.007 4.340 0.000 0.000 0.561 11 L C 1.145 178.051 176.870 0.061 0.000 1.328 11 L CA 1.552 56.410 54.840 0.031 0.000 0.602 11 L CB -0.459 41.622 42.059 0.036 0.000 0.315 11 L HN 0.689 nan 8.230 nan 0.000 1.099 12 Y N 0.016 120.303 120.300 -0.021 0.000 2.165 12 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 12 Y C 1.754 177.646 175.900 -0.014 0.000 1.155 12 Y CA 2.051 60.145 58.100 -0.011 0.000 1.164 12 Y CB -0.443 38.013 38.460 -0.007 0.000 0.978 12 Y HN 0.311 nan 8.280 nan 0.000 0.513 13 V N 1.443 121.150 119.914 -0.345 0.000 2.255 13 V HA -0.250 3.870 4.120 0.000 0.000 0.247 13 V C -0.122 175.843 176.094 -0.215 0.000 1.051 13 V CA 2.470 64.563 62.300 -0.345 0.000 1.018 13 V CB -2.096 29.597 31.823 -0.217 0.000 0.641 13 V HN 0.275 nan 8.190 nan 0.000 0.445 14 P HA -0.153 nan 4.420 nan 0.000 0.216 14 P C 1.662 178.890 177.300 -0.120 0.000 1.150 14 P CA 1.478 64.512 63.100 -0.109 0.000 0.837 14 P CB -0.179 31.479 31.700 -0.070 0.000 0.786 15 R N 0.140 120.593 120.500 -0.077 0.000 2.094 15 R HA -0.203 4.138 4.340 0.000 0.000 0.239 15 R C 2.310 178.565 176.300 -0.075 0.000 1.137 15 R CA 1.741 57.820 56.100 -0.035 0.000 0.943 15 R CB -0.943 29.403 30.300 0.076 0.000 0.850 15 R HN 0.183 nan 8.270 nan 0.000 0.433 16 K N 0.848 121.170 120.400 -0.131 0.000 2.063 16 K HA -0.172 4.148 4.320 0.000 0.000 0.208 16 K C 2.131 178.629 176.600 -0.169 0.000 1.048 16 K CA 1.964 58.153 56.287 -0.164 0.000 0.928 16 K CB -0.116 32.244 32.500 -0.232 0.000 0.713 16 K HN 0.249 nan 8.250 nan 0.000 0.442 17 C N -0.060 119.139 119.300 -0.168 0.000 2.432 17 C HA -0.052 4.408 4.460 0.000 0.000 0.277 17 C C 2.750 177.633 174.990 -0.178 0.000 1.249 17 C CA 1.002 59.930 59.018 -0.150 0.000 1.725 17 C CB -0.914 26.748 27.740 -0.130 0.000 2.028 17 C HN 0.502 nan 8.230 nan 0.000 0.477 18 S N 1.120 116.660 115.700 -0.267 0.000 2.368 18 S HA -0.129 4.341 4.470 0.000 0.000 0.225 18 S C 2.235 176.638 174.600 -0.328 0.000 1.030 18 S CA 1.469 59.354 58.200 -0.526 0.000 0.999 18 S CB -0.560 62.114 63.200 -0.876 0.000 0.844 18 S HN 0.719 nan 8.310 nan 0.000 0.459 19 A N 1.493 124.194 122.820 -0.199 0.000 1.883 19 A HA -0.143 4.177 4.320 0.000 0.000 0.217 19 A C 2.348 179.840 177.584 -0.154 0.000 1.186 19 A CA 2.177 54.103 52.037 -0.184 0.000 0.624 19 A CB -1.530 17.257 19.000 -0.354 0.000 0.822 19 A HN 0.495 nan 8.150 nan 0.000 0.444 20 T N 1.163 115.629 114.554 -0.147 0.000 2.665 20 T HA -0.195 4.156 4.350 0.000 0.000 0.268 20 T C 1.788 176.458 174.700 -0.050 0.000 1.035 20 T CA 1.646 63.687 62.100 -0.099 0.000 1.151 20 T CB -0.546 68.268 68.868 -0.091 0.000 0.862 20 T HN 0.565 nan 8.240 nan 0.000 0.438 21 N N 0.925 119.602 118.700 -0.039 0.000 2.084 21 N HA -0.055 4.685 4.740 0.000 0.000 0.190 21 N C 2.002 177.547 175.510 0.059 0.000 1.030 21 N CA 0.784 53.840 53.050 0.010 0.000 0.849 21 N CB -0.349 38.152 38.487 0.024 0.000 1.012 21 N HN 0.123 nan 8.380 nan 0.000 0.423 22 R N 1.351 121.917 120.500 0.109 0.000 2.091 22 R HA -0.076 4.264 4.340 0.000 0.000 0.238 22 R C 2.235 178.588 176.300 0.088 0.000 1.136 22 R CA 0.691 56.871 56.100 0.133 0.000 0.959 22 R CB -0.921 29.512 30.300 0.221 0.000 0.856 22 R HN 0.449 nan 8.270 nan 0.000 0.437 23 I N -1.309 119.293 120.570 0.053 0.000 2.208 23 I HA -0.203 3.967 4.170 0.000 0.000 0.245 23 I C 2.076 178.223 176.117 0.049 0.000 1.097 23 I CA 1.506 62.838 61.300 0.052 0.000 1.363 23 I CB -0.605 37.411 38.000 0.027 0.000 1.051 23 I HN -0.020 nan 8.210 nan 0.000 0.413 24 I N 0.955 121.542 120.570 0.028 0.000 2.163 24 I HA -0.290 3.880 4.170 0.000 0.000 0.243 24 I C 2.484 178.623 176.117 0.038 0.000 1.085 24 I CA 2.143 63.457 61.300 0.023 0.000 1.347 24 I CB -0.996 37.010 38.000 0.009 0.000 1.044 24 I HN 0.348 nan 8.210 nan 0.000 0.408 25 T N 0.889 115.470 114.554 0.045 0.000 2.746 25 T HA -0.157 4.193 4.350 0.000 0.000 0.267 25 T C 2.082 176.808 174.700 0.043 0.000 1.039 25 T CA 1.385 63.508 62.100 0.038 0.000 1.142 25 T CB -0.360 68.536 68.868 0.046 0.000 0.866 25 T HN 0.496 nan 8.240 nan 0.000 0.444 26 A N 2.112 124.979 122.820 0.079 0.000 1.917 26 A HA -0.224 4.096 4.320 0.000 0.000 0.219 26 A C 2.218 179.878 177.584 0.127 0.000 1.182 26 A CA 2.260 54.368 52.037 0.118 0.000 0.633 26 A CB -0.666 18.434 19.000 0.167 0.000 0.819 26 A HN 0.575 nan 8.150 nan 0.000 0.448 27 K N 0.479 120.951 120.400 0.121 0.000 2.103 27 K HA -0.177 4.143 4.320 0.000 0.000 0.207 27 K C -0.640 176.043 176.600 0.138 0.000 1.048 27 K CA 1.256 57.638 56.287 0.159 0.000 0.930 27 K CB -0.560 32.019 32.500 0.131 0.000 0.716 27 K HN 0.462 nan 8.250 nan 0.000 0.444 28 D N 1.531 121.961 120.400 0.050 0.000 2.472 28 D HA 0.046 4.687 4.640 0.000 0.000 0.248 28 D C 0.331 176.507 176.300 -0.207 0.000 1.174 28 D CA 0.665 54.642 54.000 -0.038 0.000 0.883 28 D CB 0.272 41.035 40.800 -0.061 0.000 1.149 28 D HN 0.322 nan 8.370 nan 0.000 0.488 29 H N 0.232 119.312 119.070 0.017 0.000 3.056 29 H HA 0.023 4.579 4.556 0.000 0.000 0.212 29 H C 0.210 175.542 175.328 0.007 0.000 1.618 29 H CA 0.178 56.231 56.048 0.009 0.000 1.282 29 H CB -1.341 28.423 29.762 0.004 0.000 1.360 29 H HN 0.455 nan 8.280 nan 0.000 0.547 30 A N -0.415 122.513 122.820 0.180 0.000 2.385 30 A HA 0.630 4.950 4.320 0.000 0.000 0.209 30 A C 1.249 178.868 177.584 0.058 0.000 2.123 30 A CA 1.374 53.451 52.037 0.067 0.000 1.674 30 A CB 0.455 19.454 19.000 -0.001 0.000 1.212 30 A HN 0.645 nan 8.150 nan 0.000 0.422 31 S N -2.053 113.651 115.700 0.006 0.000 2.475 31 S HA 0.227 4.697 4.470 0.000 0.000 0.270 31 S C -0.874 173.631 174.600 -0.158 0.000 1.026 31 S CA 0.600 58.819 58.200 0.031 0.000 1.437 31 S CB 0.161 63.410 63.200 0.082 0.000 1.215 31 S HN 1.465 nan 8.310 nan 0.000 0.648 32 V N 2.328 122.077 119.914 -0.276 0.000 2.531 32 V HA 0.811 4.931 4.120 0.000 0.000 0.301 32 V C -0.255 175.648 176.094 -0.319 0.000 1.034 32 V CA -0.249 61.730 62.300 -0.535 0.000 0.865 32 V CB 1.215 32.743 31.823 -0.491 0.000 0.995 32 V HN 0.469 nan 8.190 nan 0.000 0.424 33 Q N 3.287 122.919 119.800 -0.280 0.000 1.671 33 Q HA 0.265 4.605 4.340 0.000 0.000 0.177 33 Q C 0.639 176.627 176.000 -0.020 0.000 0.680 33 Q CA -0.140 55.459 55.803 -0.340 0.000 0.748 33 Q CB 0.115 28.465 28.738 -0.648 0.000 1.198 33 Q HN 0.599 nan 8.270 nan 0.000 0.387 34 I N 1.588 122.149 120.570 -0.015 0.000 2.277 34 I HA 0.003 4.173 4.170 0.000 0.000 0.243 34 I C 1.170 177.351 176.117 0.107 0.000 1.094 34 I CA 0.593 61.925 61.300 0.053 0.000 1.393 34 I CB -0.124 37.887 38.000 0.018 0.000 1.078 34 I HN 0.260 nan 8.210 nan 0.000 0.417 35 N N 2.166 120.918 118.700 0.086 0.000 2.499 35 N HA 0.336 5.076 4.740 0.000 0.000 0.281 35 N C -1.116 174.489 175.510 0.159 0.000 1.098 35 N CA -0.069 53.044 53.050 0.104 0.000 0.979 35 N CB 1.901 40.422 38.487 0.058 0.000 1.121 35 N HN 0.139 nan 8.380 nan 0.000 0.466 36 I N 0.935 121.639 120.570 0.224 0.000 2.769 36 I HA 0.680 4.851 4.170 0.000 0.000 0.298 36 I C -1.014 175.300 176.117 0.329 0.000 1.128 36 I CA -0.532 60.936 61.300 0.280 0.000 1.031 36 I CB 2.159 40.325 38.000 0.276 0.000 1.235 36 I HN 0.578 nan 8.210 nan 0.000 0.423 37 G N 4.410 113.369 108.800 0.266 0.000 2.718 37 G HA2 0.396 4.356 3.960 0.000 0.000 0.295 37 G HA3 0.396 4.356 3.960 0.000 0.000 0.295 37 G C -2.254 172.804 174.900 0.263 0.000 1.421 37 G CA -0.416 44.831 45.100 0.245 0.000 0.902 37 G HN 0.732 nan 8.290 nan 0.000 0.501 38 H N 0.357 119.575 119.070 0.247 0.000 2.547 38 H HA 0.522 5.078 4.556 0.000 0.000 0.342 38 H C -0.388 175.044 175.328 0.173 0.000 1.048 38 H CA -0.352 55.805 56.048 0.182 0.000 1.204 38 H CB 2.047 31.913 29.762 0.174 0.000 1.493 38 H HN 0.515 nan 8.280 nan 0.000 0.511 39 V N 2.207 122.123 119.914 0.003 0.000 2.472 39 V HA 0.315 4.435 4.120 0.000 0.000 0.290 39 V C 0.475 176.669 176.094 0.166 0.000 1.037 39 V CA -0.966 61.392 62.300 0.096 0.000 0.908 39 V CB 1.658 33.495 31.823 0.022 0.000 0.985 39 V HN 0.619 nan 8.190 nan 0.000 0.454 40 D N 2.837 123.334 120.400 0.163 0.000 2.325 40 D HA 0.105 4.745 4.640 0.000 0.000 0.262 40 D C 1.233 177.607 176.300 0.123 0.000 1.263 40 D CA 0.003 54.095 54.000 0.154 0.000 1.020 40 D CB 0.618 41.474 40.800 0.094 0.000 1.117 40 D HN 0.808 nan 8.370 nan 0.000 0.545 41 E N -0.069 120.182 120.200 0.086 0.000 2.110 41 E HA -0.131 4.219 4.350 0.000 0.000 0.193 41 E C 1.339 177.963 176.600 0.039 0.000 0.988 41 E CA 1.290 57.724 56.400 0.058 0.000 0.804 41 E CB -0.099 29.629 29.700 0.046 0.000 0.745 41 E HN 0.333 nan 8.360 nan 0.000 0.458 42 N N -1.224 117.495 118.700 0.031 0.000 2.335 42 N HA 0.220 4.960 4.740 0.000 0.000 0.197 42 N C 0.195 175.723 175.510 0.030 0.000 1.045 42 N CA 1.023 54.087 53.050 0.023 0.000 0.928 42 N CB 0.583 39.078 38.487 0.013 0.000 1.118 42 N HN 0.169 nan 8.380 nan 0.000 0.471 43 G N 0.447 109.266 108.800 0.031 0.000 3.714 43 G HA2 0.420 4.380 3.960 0.000 0.000 0.259 43 G HA3 0.420 4.380 3.960 0.000 0.000 0.259 43 G C -1.416 173.505 174.900 0.035 0.000 3.894 43 G CA -0.395 44.728 45.100 0.038 0.000 0.498 43 G HN 0.044 nan 8.290 nan 0.000 0.258 44 L N -0.088 121.161 121.223 0.045 0.000 2.654 44 L HA 0.600 4.940 4.340 0.000 0.000 0.257 44 L C -0.919 176.012 176.870 0.101 0.000 1.093 44 L CA -1.657 53.193 54.840 0.017 0.000 0.903 44 L CB 2.294 44.306 42.059 -0.078 0.000 1.520 44 L HN 0.501 nan 8.230 nan 0.000 0.402 45 Y N -2.213 118.108 120.300 0.034 0.000 2.341 45 Y HA 0.422 4.972 4.550 0.000 0.000 0.337 45 Y C 0.411 176.344 175.900 0.056 0.000 1.014 45 Y CA -0.922 57.206 58.100 0.047 0.000 1.111 45 Y CB 0.683 39.156 38.460 0.022 0.000 1.194 45 Y HN 0.404 nan 8.280 nan 0.000 0.462 46 D N 2.621 123.143 120.400 0.204 0.000 2.144 46 D HA 0.124 4.764 4.640 0.000 0.000 0.199 46 D C 0.648 177.055 176.300 0.178 0.000 0.984 46 D CA 1.909 56.004 54.000 0.159 0.000 0.834 46 D CB 0.106 41.037 40.800 0.218 0.000 0.955 46 D HN 0.946 nan 8.370 nan 0.000 0.465 47 G N -0.839 108.128 108.800 0.279 0.000 2.411 47 G HA2 0.450 4.410 3.960 0.000 0.000 0.295 47 G HA3 0.450 4.410 3.960 0.000 0.000 0.295 47 G C -1.514 173.133 174.900 -0.421 0.000 1.542 47 G CA -0.959 44.135 45.100 -0.011 0.000 0.814 47 G HN 0.167 nan 8.290 nan 0.000 0.557 48 R N -0.320 119.672 120.500 -0.847 0.000 2.628 48 R HA 0.873 5.213 4.340 0.000 0.000 0.288 48 R C -1.581 174.287 176.300 -0.720 0.000 0.980 48 R CA -0.898 54.773 56.100 -0.714 0.000 0.891 48 R CB 1.623 31.726 30.300 -0.328 0.000 1.188 48 R HN 0.384 nan 8.270 nan 0.000 0.450 49 F N -0.298 119.688 119.950 0.059 0.000 2.643 49 F HA 0.530 5.057 4.527 0.000 0.000 0.314 49 F C -0.148 175.703 175.800 0.086 0.000 1.096 49 F CA -1.260 56.782 58.000 0.069 0.000 0.953 49 F CB 2.729 41.772 39.000 0.070 0.000 1.345 49 F HN 0.479 nan 8.300 nan 0.000 0.468 50 T N 0.973 115.720 114.554 0.321 0.000 2.892 50 T HA 0.614 4.965 4.350 0.000 0.000 0.311 50 T C -1.130 173.767 174.700 0.329 0.000 1.033 50 T CA -0.318 61.930 62.100 0.247 0.000 0.991 50 T CB 0.213 69.192 68.868 0.185 0.000 0.981 50 T HN 0.867 nan 8.240 nan 0.000 0.457 51 T N 2.089 116.837 114.554 0.323 0.000 2.952 51 T HA 0.803 5.153 4.350 0.000 0.000 0.305 51 T C -1.231 173.719 174.700 0.416 0.000 1.064 51 T CA -0.775 61.568 62.100 0.404 0.000 1.008 51 T CB 1.524 70.591 68.868 0.331 0.000 1.078 51 T HN 0.429 nan 8.240 nan 0.000 0.459 52 F N 1.125 121.121 119.950 0.075 0.000 3.024 52 F HA 0.572 5.099 4.527 0.000 0.000 0.313 52 F C -1.066 174.607 175.800 -0.212 0.000 0.981 52 F CA -0.298 57.685 58.000 -0.029 0.000 1.274 52 F CB 0.446 39.429 39.000 -0.028 0.000 1.542 52 F HN 1.272 nan 8.300 nan 0.000 0.777 53 A N 3.500 126.050 122.820 -0.451 0.000 2.610 53 A HA 0.986 5.306 4.320 0.000 0.000 0.291 53 A C -1.866 175.573 177.584 -0.242 0.000 1.086 53 A CA -0.686 51.081 52.037 -0.450 0.000 0.677 53 A CB 1.697 20.030 19.000 -1.113 0.000 1.278 53 A HN 1.220 nan 8.150 nan 0.000 0.414 54 L N -0.867 120.297 121.223 -0.100 0.000 4.495 54 L HA 0.027 4.367 4.340 0.000 0.000 0.200 54 L C 1.281 178.166 176.870 0.025 0.000 1.042 54 L CA 0.456 55.263 54.840 -0.055 0.000 0.949 54 L CB -0.756 41.237 42.059 -0.110 0.000 1.317 54 L HN 0.824 nan 8.230 nan 0.000 0.323 55 S N 0.033 115.731 115.700 -0.003 0.000 2.348 55 S HA -0.100 4.370 4.470 0.000 0.000 0.221 55 S C 1.552 176.150 174.600 -0.004 0.000 1.033 55 S CA 1.727 59.921 58.200 -0.011 0.000 1.010 55 S CB -0.350 62.837 63.200 -0.021 0.000 0.891 55 S HN 0.992 nan 8.310 nan 0.000 0.442 56 G N 0.634 109.445 108.800 0.019 0.000 2.404 56 G HA2 -0.163 3.798 3.960 0.000 0.000 0.215 56 G HA3 -0.163 3.798 3.960 0.000 0.000 0.215 56 G C 1.249 176.178 174.900 0.048 0.000 1.174 56 G CA 0.494 45.609 45.100 0.024 0.000 0.780 56 G HN 0.450 nan 8.290 nan 0.000 0.537 57 F N 1.428 121.351 119.950 -0.046 0.000 2.161 57 F HA 0.000 4.527 4.527 0.000 0.000 0.300 57 F C 2.327 178.105 175.800 -0.037 0.000 1.089 57 F CA 1.227 59.208 58.000 -0.032 0.000 1.282 57 F CB 0.015 38.995 39.000 -0.033 0.000 1.010 57 F HN 0.105 nan 8.300 nan 0.000 0.485 58 I N -0.958 119.621 120.570 0.014 0.000 3.030 58 I HA -0.081 4.089 4.170 0.000 0.000 0.270 58 I C 2.305 178.293 176.117 -0.214 0.000 1.211 58 I CA 0.300 61.526 61.300 -0.124 0.000 1.479 58 I CB -0.443 37.537 38.000 -0.033 0.000 1.105 58 I HN -0.038 nan 8.210 nan 0.000 0.447 59 R N 1.256 121.668 120.500 -0.147 0.000 2.091 59 R HA -0.161 4.179 4.340 0.000 0.000 0.238 59 R C 2.528 178.740 176.300 -0.148 0.000 1.136 59 R CA 1.621 57.631 56.100 -0.149 0.000 0.959 59 R CB -0.400 29.840 30.300 -0.100 0.000 0.856 59 R HN 0.375 nan 8.270 nan 0.000 0.437 60 A N 0.783 123.505 122.820 -0.164 0.000 1.873 60 A HA -0.295 4.025 4.320 0.000 0.000 0.218 60 A C 2.092 179.549 177.584 -0.211 0.000 1.193 60 A CA 1.731 53.655 52.037 -0.188 0.000 0.629 60 A CB -0.595 18.261 19.000 -0.241 0.000 0.826 60 A HN 0.236 nan 8.150 nan 0.000 0.447 61 Q N -0.236 119.363 119.800 -0.335 0.000 2.096 61 Q HA -0.071 4.269 4.340 0.000 0.000 0.204 61 Q C 1.986 178.005 176.000 0.031 0.000 0.982 61 Q CA 2.105 57.804 55.803 -0.173 0.000 0.850 61 Q CB -1.093 27.542 28.738 -0.172 0.000 0.901 61 Q HN 0.563 nan 8.270 nan 0.000 0.422 62 G N 0.388 109.049 108.800 -0.231 0.000 2.446 62 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 62 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 62 G C 1.238 176.219 174.900 0.136 0.000 1.168 62 G CA 0.997 45.986 45.100 -0.183 0.000 0.771 62 G HN 0.381 nan 8.290 nan 0.000 0.551 63 D N 0.824 121.273 120.400 0.082 0.000 2.104 63 D HA -0.108 4.532 4.640 0.000 0.000 0.194 63 D C 2.896 179.278 176.300 0.136 0.000 0.994 63 D CA 1.373 55.463 54.000 0.150 0.000 0.830 63 D CB -0.200 40.657 40.800 0.094 0.000 0.959 63 D HN 0.293 nan 8.370 nan 0.000 0.452 64 A N 0.912 123.788 122.820 0.093 0.000 1.858 64 A HA -0.219 4.101 4.320 0.000 0.000 0.216 64 A C 2.000 179.657 177.584 0.121 0.000 1.190 64 A CA 2.085 54.173 52.037 0.085 0.000 0.617 64 A CB -0.701 18.318 19.000 0.032 0.000 0.827 64 A HN 0.141 nan 8.150 nan 0.000 0.443 65 D N -0.246 120.279 120.400 0.209 0.000 2.219 65 D HA -0.031 4.609 4.640 0.000 0.000 0.205 65 D C 0.739 177.121 176.300 0.137 0.000 0.970 65 D CA 1.041 55.124 54.000 0.138 0.000 0.851 65 D CB -0.037 40.723 40.800 -0.067 0.000 0.943 65 D HN 0.302 nan 8.370 nan 0.000 0.488 66 S N 0.491 116.339 115.700 0.247 0.000 3.811 66 S HA 0.477 4.947 4.470 0.000 0.000 0.205 66 S C 0.044 174.710 174.600 0.110 0.000 1.445 66 S CA -0.388 57.924 58.200 0.186 0.000 1.097 66 S CB 0.152 63.508 63.200 0.260 0.000 1.350 66 S HN 0.352 nan 8.310 nan 0.000 0.471 67 A N 0.868 123.733 122.820 0.076 0.000 2.282 67 A HA 0.714 5.034 4.320 0.000 0.000 0.324 67 A C 1.138 178.746 177.584 0.040 0.000 1.119 67 A CA -0.762 51.299 52.037 0.040 0.000 0.880 67 A CB 0.087 19.106 19.000 0.032 0.000 1.294 67 A HN 0.380 nan 8.150 nan 0.000 0.493 68 L N 0.111 121.351 121.223 0.027 0.000 2.184 68 L HA -0.347 3.993 4.340 0.000 0.000 0.236 68 L C 1.644 178.561 176.870 0.078 0.000 1.120 68 L CA 3.123 57.985 54.840 0.037 0.000 0.844 68 L CB -0.727 41.332 42.059 -0.001 0.000 0.932 68 L HN 0.830 nan 8.230 nan 0.000 0.450 69 D N -1.318 119.112 120.400 0.051 0.000 2.077 69 D HA -0.138 4.502 4.640 0.000 0.000 0.196 69 D C 2.350 178.726 176.300 0.126 0.000 0.986 69 D CA 1.582 55.624 54.000 0.069 0.000 0.829 69 D CB -0.215 40.597 40.800 0.020 0.000 0.983 69 D HN 0.362 nan 8.370 nan 0.000 0.453 70 R N 0.145 120.688 120.500 0.071 0.000 2.096 70 R HA 0.003 4.343 4.340 0.000 0.000 0.235 70 R C 2.479 178.826 176.300 0.079 0.000 1.127 70 R CA 0.377 56.509 56.100 0.054 0.000 0.968 70 R CB -0.342 29.978 30.300 0.033 0.000 0.861 70 R HN 0.172 nan 8.270 nan 0.000 0.440 71 L N -0.767 120.511 121.223 0.091 0.000 2.017 71 L HA -0.199 4.141 4.340 0.000 0.000 0.208 71 L C 2.132 179.044 176.870 0.071 0.000 1.073 71 L CA 1.334 56.210 54.840 0.059 0.000 0.745 71 L CB -0.252 41.812 42.059 0.008 0.000 0.894 71 L HN 0.345 nan 8.230 nan 0.000 0.432 72 W N 0.528 121.801 121.300 -0.045 0.000 2.388 72 W HA -0.208 4.452 4.660 0.000 0.000 0.294 72 W C 2.523 179.022 176.519 -0.034 0.000 1.212 72 W CA 1.420 58.740 57.345 -0.042 0.000 1.271 72 W CB -0.047 29.389 29.460 -0.040 0.000 1.126 72 W HN 0.154 nan 8.180 nan 0.000 0.535 73 Q N 0.023 119.870 119.800 0.078 0.000 2.119 73 Q HA -0.223 4.117 4.340 0.000 0.000 0.201 73 Q C 2.088 177.991 176.000 -0.161 0.000 0.972 73 Q CA 1.645 57.395 55.803 -0.089 0.000 0.847 73 Q CB -0.278 28.471 28.738 0.018 0.000 0.903 73 Q HN 0.160 nan 8.270 nan 0.000 0.433 74 K N 1.008 121.360 120.400 -0.081 0.000 2.026 74 K HA -0.215 4.105 4.320 0.000 0.000 0.208 74 K C 2.022 178.545 176.600 -0.129 0.000 1.048 74 K CA 1.338 57.584 56.287 -0.067 0.000 0.929 74 K CB -0.036 32.474 32.500 0.017 0.000 0.713 74 K HN -0.096 nan 8.250 nan 0.000 0.439 75 R N 1.164 121.561 120.500 -0.172 0.000 2.119 75 R HA -0.173 4.167 4.340 0.000 0.000 0.246 75 R C 2.171 178.250 176.300 -0.368 0.000 1.146 75 R CA 1.909 57.864 56.100 -0.241 0.000 0.962 75 R CB -0.313 29.844 30.300 -0.238 0.000 0.863 75 R HN 0.092 nan 8.270 nan 0.000 0.442 76 K N 0.107 120.132 120.400 -0.625 0.000 2.032 76 K HA -0.150 4.170 4.320 0.000 0.000 0.209 76 K C 1.798 178.218 176.600 -0.301 0.000 1.048 76 K CA 1.793 57.742 56.287 -0.562 0.000 0.927 76 K CB -0.403 31.613 32.500 -0.808 0.000 0.712 76 K HN 0.280 nan 8.250 nan 0.000 0.441 77 A N 2.331 125.013 122.820 -0.230 0.000 1.851 77 A HA -0.238 4.082 4.320 0.000 0.000 0.216 77 A C 2.068 179.594 177.584 -0.098 0.000 1.195 77 A CA 2.244 54.202 52.037 -0.132 0.000 0.622 77 A CB -0.763 18.183 19.000 -0.089 0.000 0.831 77 A HN 0.706 nan 8.150 nan 0.000 0.444 78 E N -0.167 119.979 120.200 -0.090 0.000 2.110 78 E HA -0.146 4.204 4.350 0.000 0.000 0.193 78 E C 1.795 178.354 176.600 -0.068 0.000 0.988 78 E CA 1.688 58.050 56.400 -0.062 0.000 0.804 78 E CB -0.566 29.111 29.700 -0.037 0.000 0.745 78 E HN 0.274 nan 8.360 nan 0.000 0.458 79 V N 1.686 121.541 119.914 -0.099 0.000 2.407 79 V HA -0.205 3.915 4.120 0.000 0.000 0.248 79 V C 2.441 178.493 176.094 -0.069 0.000 1.055 79 V CA 1.866 64.115 62.300 -0.085 0.000 1.049 79 V CB -0.436 31.321 31.823 -0.111 0.000 0.662 79 V HN 0.226 nan 8.190 nan 0.000 0.455 80 K N -0.258 120.094 120.400 -0.079 0.000 2.211 80 K HA -0.148 4.172 4.320 0.000 0.000 0.203 80 K C 2.155 178.730 176.600 -0.042 0.000 1.050 80 K CA 1.104 57.355 56.287 -0.060 0.000 0.945 80 K CB -0.268 32.193 32.500 -0.064 0.000 0.732 80 K HN 0.593 nan 8.250 nan 0.000 0.451 81 Q N 0.630 120.406 119.800 -0.041 0.000 2.061 81 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 81 Q C 0.723 176.709 176.000 -0.023 0.000 0.984 81 Q CA 1.242 57.028 55.803 -0.029 0.000 0.846 81 Q CB -0.095 28.628 28.738 -0.025 0.000 0.902 81 Q HN 0.300 nan 8.270 nan 0.000 0.421 82 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 82 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 82 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 82 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 82 Q HN 0.000 nan 8.270 nan 0.000 0.481