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 2vxa_1_H DATA FIRST_RESID 3 DATA SEQUENCE DHVYKIVELT GSSPNGIEEA VNNAIARAGE TLRHLRWFEV VDTRGHIEGG DATA SEQUENCE RVNHWQVTVK VGFTLEG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.205 176.300 -0.159 0.000 2.045 3 D CA 0.000 53.912 54.000 -0.147 0.000 0.868 3 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 4 H N -1.498 117.516 119.070 -0.092 0.000 2.836 4 H HA 0.525 5.081 4.556 -0.000 0.000 0.368 4 H C -0.078 175.082 175.328 -0.280 0.000 1.164 4 H CA 0.675 56.585 56.048 -0.231 0.000 1.425 4 H CB 1.149 30.705 29.762 -0.343 0.000 1.414 4 H HN 0.444 nan 8.280 nan 0.000 0.614 5 V N 2.540 122.285 119.914 -0.280 0.000 2.709 5 V HA 0.276 4.395 4.120 -0.001 0.000 0.308 5 V C -1.126 174.727 176.094 -0.402 0.000 1.062 5 V CA -0.809 61.361 62.300 -0.218 0.000 0.901 5 V CB 1.189 32.957 31.823 -0.091 0.000 1.003 5 V HN 0.598 nan 8.190 nan 0.000 0.425 6 Y N 2.008 122.323 120.300 0.026 0.000 2.549 6 Y HA 0.707 5.257 4.550 -0.000 0.000 0.339 6 Y C 0.056 175.827 175.900 -0.215 0.000 1.053 6 Y CA -1.012 57.050 58.100 -0.063 0.000 1.105 6 Y CB 1.800 40.340 38.460 0.133 0.000 1.258 6 Y HN 0.504 nan 8.280 nan 0.000 0.478 7 K N 1.920 122.072 120.400 -0.413 0.000 2.259 7 K HA 0.715 5.035 4.320 -0.001 0.000 0.252 7 K C -1.708 174.561 176.600 -0.552 0.000 0.936 7 K CA -0.466 55.516 56.287 -0.508 0.000 0.810 7 K CB 1.152 33.222 32.500 -0.717 0.000 1.143 7 K HN 0.722 nan 8.250 nan 0.000 0.427 8 I N 4.976 125.411 120.570 -0.225 0.000 2.389 8 I HA 0.268 4.438 4.170 -0.001 0.000 0.288 8 I C -0.425 175.686 176.117 -0.011 0.000 0.999 8 I CA -1.178 60.038 61.300 -0.140 0.000 1.129 8 I CB 1.739 39.696 38.000 -0.072 0.000 1.288 8 I HN 0.358 nan 8.210 nan 0.000 0.444 9 V N 1.978 121.940 119.914 0.079 0.000 2.667 9 V HA 0.568 4.688 4.120 -0.001 0.000 0.308 9 V C -0.399 175.726 176.094 0.052 0.000 1.048 9 V CA -0.728 61.632 62.300 0.099 0.000 0.928 9 V CB 1.888 33.813 31.823 0.171 0.000 1.004 9 V HN 0.800 nan 8.190 nan 0.000 0.444 10 E N 2.528 122.752 120.200 0.041 0.000 2.134 10 E HA 0.697 5.046 4.350 -0.001 0.000 0.278 10 E C -1.417 175.196 176.600 0.021 0.000 0.959 10 E CA -0.564 55.854 56.400 0.031 0.000 0.783 10 E CB 1.360 31.079 29.700 0.031 0.000 1.095 10 E HN 0.759 nan 8.360 nan 0.000 0.399 11 L N 2.605 123.837 121.223 0.014 0.000 2.354 11 L HA 0.524 4.863 4.340 -0.001 0.000 0.264 11 L C -0.223 176.648 176.870 0.002 0.000 1.008 11 L CA -0.954 53.885 54.840 -0.001 0.000 0.819 11 L CB 2.315 44.362 42.059 -0.019 0.000 1.339 11 L HN 0.409 nan 8.230 nan 0.000 0.420 12 T N 0.353 114.906 114.554 -0.002 0.000 2.815 12 T HA 0.661 5.010 4.350 -0.001 0.000 0.289 12 T C -0.109 174.588 174.700 -0.004 0.000 1.000 12 T CA -0.431 61.672 62.100 0.005 0.000 0.958 12 T CB 0.937 69.814 68.868 0.015 0.000 0.944 12 T HN 0.746 nan 8.240 nan 0.000 0.442 13 G N 2.507 111.305 108.800 -0.003 0.000 2.448 13 G HA2 0.532 4.491 3.960 -0.001 0.000 0.285 13 G HA3 0.532 4.491 3.960 -0.001 0.000 0.285 13 G C -0.613 174.306 174.900 0.031 0.000 1.176 13 G CA -0.512 44.585 45.100 -0.005 0.000 0.852 13 G HN 0.779 nan 8.290 nan 0.000 0.530 14 S N -0.748 114.972 115.700 0.033 0.000 2.532 14 S HA 0.793 5.263 4.470 -0.001 0.000 0.301 14 S C -0.449 174.220 174.600 0.114 0.000 1.083 14 S CA -0.454 57.794 58.200 0.079 0.000 1.025 14 S CB 1.710 64.923 63.200 0.021 0.000 1.056 14 S HN 1.122 nan 8.310 nan 0.000 0.494 15 S N 2.674 118.496 115.700 0.203 0.000 2.542 15 S HA 0.532 5.001 4.470 -0.001 0.000 0.276 15 S C -2.656 172.124 174.600 0.300 0.000 1.148 15 S CA -1.036 57.281 58.200 0.194 0.000 0.886 15 S CB 1.784 65.052 63.200 0.113 0.000 1.109 15 S HN 0.482 nan 8.310 nan 0.000 0.458 16 P HA 0.143 nan 4.420 nan 0.000 0.245 16 P C 0.389 177.849 177.300 0.267 0.000 1.212 16 P CA 0.529 63.750 63.100 0.202 0.000 0.774 16 P CB 0.011 31.757 31.700 0.076 0.000 0.999 17 N N -0.576 118.237 118.700 0.188 0.000 2.454 17 N HA 0.174 4.914 4.740 -0.001 0.000 0.177 17 N C 1.204 176.603 175.510 -0.184 0.000 1.049 17 N CA 1.127 54.207 53.050 0.049 0.000 0.887 17 N CB 0.961 39.447 38.487 -0.001 0.000 1.095 17 N HN 0.187 nan 8.380 nan 0.000 0.446 18 G N -0.084 108.486 108.800 -0.383 0.000 2.359 18 G HA2 0.098 4.057 3.960 -0.001 0.000 0.293 18 G HA3 0.098 4.057 3.960 -0.001 0.000 0.293 18 G C 0.342 174.928 174.900 -0.524 0.000 1.300 18 G CA -0.622 43.902 45.100 -0.959 0.000 0.888 18 G HN -0.031 nan 8.290 nan 0.000 0.541 19 I N 0.272 120.514 120.570 -0.548 0.000 2.142 19 I HA -0.089 4.081 4.170 -0.001 0.000 0.240 19 I C 2.670 178.709 176.117 -0.130 0.000 1.078 19 I CA 1.840 63.001 61.300 -0.232 0.000 1.343 19 I CB -0.222 37.663 38.000 -0.193 0.000 1.046 19 I HN 0.630 nan 8.210 nan 0.000 0.405 20 E N 0.772 120.889 120.200 -0.139 0.000 2.110 20 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 20 E C 2.021 178.566 176.600 -0.091 0.000 0.988 20 E CA 1.116 57.462 56.400 -0.091 0.000 0.804 20 E CB -0.131 29.525 29.700 -0.073 0.000 0.745 20 E HN 0.438 nan 8.360 nan 0.000 0.458 21 E N 0.545 120.687 120.200 -0.096 0.000 2.072 21 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 21 E C 1.970 178.542 176.600 -0.046 0.000 0.985 21 E CA 1.191 57.552 56.400 -0.065 0.000 0.801 21 E CB -0.439 29.228 29.700 -0.055 0.000 0.750 21 E HN 0.293 nan 8.360 nan 0.000 0.452 22 A N 0.903 123.706 122.820 -0.028 0.000 1.892 22 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 22 A C 2.504 180.062 177.584 -0.043 0.000 1.188 22 A CA 2.075 54.116 52.037 0.007 0.000 0.631 22 A CB -1.121 17.922 19.000 0.072 0.000 0.822 22 A HN 0.256 nan 8.150 nan 0.000 0.447 23 V N 0.077 119.940 119.914 -0.086 0.000 2.427 23 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 23 V C 1.776 177.743 176.094 -0.212 0.000 1.051 23 V CA 2.682 64.878 62.300 -0.173 0.000 1.048 23 V CB -1.156 30.510 31.823 -0.262 0.000 0.666 23 V HN 0.643 nan 8.190 nan 0.000 0.456 24 N N 1.093 119.693 118.700 -0.166 0.000 2.094 24 N HA -0.209 4.530 4.740 -0.001 0.000 0.191 24 N C 1.688 177.136 175.510 -0.104 0.000 1.023 24 N CA 2.141 55.109 53.050 -0.137 0.000 0.857 24 N CB -0.393 38.037 38.487 -0.094 0.000 1.013 24 N HN 0.711 nan 8.380 nan 0.000 0.426 25 N N 0.257 118.911 118.700 -0.077 0.000 2.120 25 N HA -0.126 4.614 4.740 -0.001 0.000 0.188 25 N C 1.798 177.267 175.510 -0.068 0.000 1.024 25 N CA 0.860 53.876 53.050 -0.056 0.000 0.852 25 N CB -0.098 38.372 38.487 -0.030 0.000 1.003 25 N HN 0.242 nan 8.380 nan 0.000 0.424 26 A N 1.252 124.022 122.820 -0.083 0.000 1.877 26 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 26 A C 2.131 179.651 177.584 -0.107 0.000 1.186 26 A CA 1.086 53.071 52.037 -0.087 0.000 0.620 26 A CB -0.585 18.362 19.000 -0.090 0.000 0.822 26 A HN 0.181 nan 8.150 nan 0.000 0.443 27 I N -0.395 120.090 120.570 -0.142 0.000 2.315 27 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 27 I C 2.933 178.988 176.117 -0.104 0.000 1.117 27 I CA 0.814 62.030 61.300 -0.140 0.000 1.404 27 I CB -0.253 37.631 38.000 -0.194 0.000 1.071 27 I HN 0.359 nan 8.210 nan 0.000 0.419 28 A N 0.727 123.493 122.820 -0.091 0.000 1.851 28 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 28 A C 2.415 179.954 177.584 -0.075 0.000 1.195 28 A CA 1.532 53.526 52.037 -0.073 0.000 0.622 28 A CB -0.605 18.360 19.000 -0.060 0.000 0.831 28 A HN 0.232 nan 8.150 nan 0.000 0.444 29 R N -0.642 119.814 120.500 -0.072 0.000 2.159 29 R HA -0.114 4.225 4.340 -0.001 0.000 0.237 29 R C 2.322 178.568 176.300 -0.090 0.000 1.131 29 R CA 1.265 57.322 56.100 -0.071 0.000 0.982 29 R CB -0.593 29.671 30.300 -0.060 0.000 0.868 29 R HN 0.562 nan 8.270 nan 0.000 0.453 30 A N -0.135 122.622 122.820 -0.105 0.000 1.929 30 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 30 A C 2.312 179.796 177.584 -0.167 0.000 1.176 30 A CA 1.471 53.423 52.037 -0.142 0.000 0.628 30 A CB -0.728 18.187 19.000 -0.141 0.000 0.816 30 A HN 0.417 nan 8.150 nan 0.000 0.444 31 G N -0.341 108.381 108.800 -0.130 0.000 2.432 31 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.219 31 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.219 31 G C 1.363 176.194 174.900 -0.115 0.000 1.135 31 G CA 0.986 46.013 45.100 -0.121 0.000 0.767 31 G HN 0.655 nan 8.290 nan 0.000 0.550 32 E N -0.648 119.493 120.200 -0.100 0.000 2.077 32 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 32 E C 2.527 179.067 176.600 -0.099 0.000 0.989 32 E CA 1.493 57.841 56.400 -0.086 0.000 0.800 32 E CB -0.097 29.561 29.700 -0.070 0.000 0.746 32 E HN 0.420 nan 8.360 nan 0.000 0.452 33 T N -0.445 114.037 114.554 -0.120 0.000 3.039 33 T HA 0.066 4.415 4.350 -0.001 0.000 0.250 33 T C 0.454 175.048 174.700 -0.178 0.000 1.052 33 T CA -0.062 61.962 62.100 -0.126 0.000 1.125 33 T CB 0.234 69.036 68.868 -0.110 0.000 0.908 33 T HN -0.182 nan 8.240 nan 0.000 0.473 34 L N 2.333 123.400 121.223 -0.261 0.000 2.331 34 L HA 0.668 5.008 4.340 -0.001 0.000 0.268 34 L C 0.257 176.936 176.870 -0.320 0.000 1.015 34 L CA -0.793 53.806 54.840 -0.401 0.000 0.807 34 L CB 1.451 43.021 42.059 -0.814 0.000 1.293 34 L HN 0.382 nan 8.230 nan 0.000 0.451 35 R N -0.628 119.686 120.500 -0.309 0.000 2.725 35 R HA 0.488 4.827 4.340 -0.001 0.000 0.277 35 R C -1.028 175.180 176.300 -0.154 0.000 0.987 35 R CA -0.736 55.180 56.100 -0.307 0.000 0.901 35 R CB 1.077 31.137 30.300 -0.400 0.000 1.207 35 R HN 0.725 nan 8.270 nan 0.000 0.463 36 H N 0.522 119.632 119.070 0.067 0.000 2.882 36 H HA -0.105 4.450 4.556 -0.001 0.000 0.314 36 H C -0.573 174.874 175.328 0.198 0.000 1.270 36 H CA 0.325 56.455 56.048 0.136 0.000 1.165 36 H CB -1.392 28.471 29.762 0.168 0.000 1.436 36 H HN 0.425 nan 8.280 nan 0.000 0.431 37 L N 0.711 122.048 121.223 0.189 0.000 2.477 37 L HA 0.074 4.414 4.340 -0.001 0.000 0.272 37 L C 1.565 178.564 176.870 0.215 0.000 1.157 37 L CA 0.239 55.185 54.840 0.177 0.000 0.889 37 L CB 0.568 42.664 42.059 0.060 0.000 1.158 37 L HN 0.392 nan 8.230 nan 0.000 0.473 38 R N 2.971 123.621 120.500 0.250 0.000 2.119 38 R HA 0.168 4.508 4.340 -0.001 0.000 0.202 38 R C -0.277 176.258 176.300 0.391 0.000 1.114 38 R CA 0.555 56.856 56.100 0.336 0.000 1.089 38 R CB 0.452 31.043 30.300 0.485 0.000 1.000 38 R HN 0.772 nan 8.270 nan 0.000 0.487 39 W N 0.453 121.811 121.300 0.098 0.000 3.075 39 W HA 0.603 5.262 4.660 -0.001 0.000 0.334 39 W C -1.358 175.259 176.519 0.164 0.000 1.243 39 W CA -1.540 55.843 57.345 0.063 0.000 1.170 39 W CB 0.451 29.866 29.460 -0.074 0.000 1.452 39 W HN -0.081 nan 8.180 nan 0.000 0.572 40 F N 0.155 120.118 119.950 0.022 0.000 2.640 40 F HA 0.814 5.340 4.527 -0.001 0.000 0.324 40 F C -1.153 174.716 175.800 0.115 0.000 1.077 40 F CA -1.509 56.442 58.000 -0.081 0.000 0.965 40 F CB 2.304 41.277 39.000 -0.045 0.000 1.351 40 F HN 0.603 nan 8.300 nan 0.000 0.487 41 E N 1.420 121.716 120.200 0.160 0.000 2.290 41 E HA 0.491 4.840 4.350 -0.001 0.000 0.274 41 E C -1.916 174.824 176.600 0.232 0.000 0.889 41 E CA -0.972 55.488 56.400 0.100 0.000 0.760 41 E CB 2.712 32.484 29.700 0.120 0.000 1.206 41 E HN 0.695 nan 8.360 nan 0.000 0.419 42 V N 5.166 125.210 119.914 0.215 0.000 2.439 42 V HA 0.005 4.124 4.120 -0.001 0.000 0.271 42 V C 1.230 177.396 176.094 0.121 0.000 1.040 42 V CA 0.228 62.645 62.300 0.195 0.000 1.002 42 V CB 1.001 32.935 31.823 0.185 0.000 1.000 42 V HN 0.694 nan 8.190 nan 0.000 0.477 43 V N 2.951 122.928 119.914 0.105 0.000 3.052 43 V HA 0.253 4.372 4.120 -0.001 0.000 0.254 43 V C 0.363 176.500 176.094 0.071 0.000 1.100 43 V CA 1.538 63.885 62.300 0.079 0.000 1.112 43 V CB 0.155 32.019 31.823 0.067 0.000 0.738 43 V HN 0.988 nan 8.190 nan 0.000 0.469 44 D N -1.500 118.947 120.400 0.079 0.000 2.721 44 D HA 0.338 4.977 4.640 -0.001 0.000 0.221 44 D C -1.169 175.185 176.300 0.089 0.000 1.208 44 D CA -0.065 53.979 54.000 0.074 0.000 0.755 44 D CB 1.541 42.377 40.800 0.061 0.000 1.732 44 D HN 0.122 nan 8.370 nan 0.000 0.490 45 T N 3.471 118.085 114.554 0.100 0.000 2.809 45 T HA 0.719 5.068 4.350 -0.001 0.000 0.284 45 T C -0.180 174.593 174.700 0.122 0.000 0.992 45 T CA -0.657 61.526 62.100 0.137 0.000 0.957 45 T CB 1.179 70.153 68.868 0.177 0.000 0.942 45 T HN 0.298 nan 8.240 nan 0.000 0.439 46 R N 0.935 121.505 120.500 0.117 0.000 2.987 46 R HA 0.912 5.252 4.340 -0.001 0.000 0.248 46 R C -0.384 175.929 176.300 0.022 0.000 1.264 46 R CA -1.230 54.904 56.100 0.058 0.000 1.026 46 R CB 2.057 32.384 30.300 0.045 0.000 1.286 46 R HN 0.783 nan 8.270 nan 0.000 0.483 47 G N -0.701 108.071 108.800 -0.046 0.000 2.547 47 G HA2 0.174 4.133 3.960 -0.001 0.000 0.291 47 G HA3 0.174 4.133 3.960 -0.001 0.000 0.291 47 G C -2.116 172.753 174.900 -0.053 0.000 1.471 47 G CA -0.541 44.494 45.100 -0.107 0.000 0.798 47 G HN 0.479 nan 8.290 nan 0.000 0.504 48 H N 0.362 119.377 119.070 -0.093 0.000 2.473 48 H HA 0.560 5.116 4.556 -0.001 0.000 0.327 48 H C -0.483 174.780 175.328 -0.109 0.000 1.105 48 H CA -0.197 55.825 56.048 -0.043 0.000 1.280 48 H CB 1.336 31.152 29.762 0.091 0.000 1.450 48 H HN 0.285 nan 8.280 nan 0.000 0.492 49 I N 4.040 124.275 120.570 -0.559 0.000 2.339 49 I HA 0.119 4.289 4.170 -0.001 0.000 0.290 49 I C -0.268 175.639 176.117 -0.349 0.000 0.994 49 I CA -0.401 60.678 61.300 -0.368 0.000 1.191 49 I CB 1.624 39.457 38.000 -0.278 0.000 1.343 49 I HN 0.509 nan 8.210 nan 0.000 0.458 50 E N 4.380 124.498 120.200 -0.136 0.000 2.210 50 E HA 0.649 4.998 4.350 -0.001 0.000 0.266 50 E C 0.334 176.906 176.600 -0.047 0.000 0.883 50 E CA 0.248 56.624 56.400 -0.039 0.000 0.761 50 E CB 1.758 31.485 29.700 0.046 0.000 1.156 50 E HN 0.733 nan 8.360 nan 0.000 0.412 51 G N 3.125 111.905 108.800 -0.033 0.000 2.583 51 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.292 51 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.292 51 G C 0.594 175.464 174.900 -0.051 0.000 1.203 51 G CA 0.002 45.082 45.100 -0.033 0.000 0.987 51 G HN 1.073 nan 8.290 nan 0.000 0.554 52 G N 0.368 109.140 108.800 -0.047 0.000 4.098 52 G HA2 0.623 4.582 3.960 -0.001 0.000 0.300 52 G HA3 0.623 4.582 3.960 -0.001 0.000 0.300 52 G C 0.296 175.160 174.900 -0.059 0.000 1.187 52 G CA 0.685 45.753 45.100 -0.054 0.000 0.964 52 G HN 0.932 nan 8.290 nan 0.000 0.559 53 R N -1.202 119.254 120.500 -0.073 0.000 2.771 53 R HA 0.621 4.960 4.340 -0.001 0.000 0.274 53 R C -1.135 175.089 176.300 -0.126 0.000 0.987 53 R CA -0.956 55.098 56.100 -0.077 0.000 0.908 53 R CB 1.661 31.936 30.300 -0.043 0.000 1.213 53 R HN -0.131 nan 8.270 nan 0.000 0.468 54 V N 2.936 122.751 119.914 -0.166 0.000 2.521 54 V HA -0.005 4.115 4.120 -0.001 0.000 0.286 54 V C 0.594 176.560 176.094 -0.214 0.000 1.034 54 V CA -0.065 62.059 62.300 -0.293 0.000 1.045 54 V CB 0.457 31.937 31.823 -0.572 0.000 0.974 54 V HN 1.012 nan 8.190 nan 0.000 0.480 55 N N 3.326 121.898 118.700 -0.213 0.000 2.227 55 N HA 0.046 4.786 4.740 -0.001 0.000 0.196 55 N C 0.084 175.306 175.510 -0.480 0.000 1.142 55 N CA -0.041 52.841 53.050 -0.279 0.000 0.887 55 N CB 0.437 38.757 38.487 -0.279 0.000 1.022 55 N HN 0.782 nan 8.380 nan 0.000 0.500 56 H N -1.114 117.922 119.070 -0.058 0.000 2.877 56 H HA 0.351 4.907 4.556 -0.001 0.000 0.347 56 H C -1.553 173.708 175.328 -0.110 0.000 1.042 56 H CA -0.665 55.380 56.048 -0.006 0.000 1.276 56 H CB 0.938 30.713 29.762 0.021 0.000 1.681 56 H HN 0.023 nan 8.280 nan 0.000 0.521 57 W N 2.627 124.013 121.300 0.144 0.000 2.361 57 W HA 0.423 5.084 4.660 0.001 0.000 0.309 57 W C -0.450 176.114 176.519 0.076 0.000 1.122 57 W CA -0.482 56.916 57.345 0.088 0.000 1.208 57 W CB 1.209 30.700 29.460 0.053 0.000 1.246 57 W HN 0.468 nan 8.180 nan 0.000 0.490 58 Q N 2.575 122.529 119.800 0.255 0.000 2.363 58 Q HA 0.452 4.792 4.340 -0.001 0.000 0.265 58 Q C -0.961 175.127 176.000 0.147 0.000 1.032 58 Q CA -0.639 55.256 55.803 0.153 0.000 0.746 58 Q CB 1.928 30.717 28.738 0.085 0.000 1.237 58 Q HN 0.205 nan 8.270 nan 0.000 0.475 59 V N 2.059 122.049 119.914 0.126 0.000 2.370 59 V HA 0.448 4.568 4.120 -0.001 0.000 0.283 59 V C 0.226 176.359 176.094 0.065 0.000 1.023 59 V CA -0.590 61.772 62.300 0.103 0.000 0.857 59 V CB 1.617 33.493 31.823 0.090 0.000 0.985 59 V HN 0.749 nan 8.190 nan 0.000 0.443 60 T N 3.899 118.493 114.554 0.067 0.000 2.867 60 T HA 0.747 5.097 4.350 -0.001 0.000 0.282 60 T C -0.964 173.776 174.700 0.067 0.000 1.000 60 T CA -0.464 61.668 62.100 0.052 0.000 1.042 60 T CB 1.628 70.523 68.868 0.045 0.000 0.973 60 T HN 0.510 nan 8.240 nan 0.000 0.465 61 V N 3.525 123.474 119.914 0.059 0.000 3.012 61 V HA 0.595 4.714 4.120 -0.001 0.000 0.307 61 V C -1.162 174.977 176.094 0.074 0.000 1.166 61 V CA -0.948 61.407 62.300 0.091 0.000 0.974 61 V CB 2.528 34.381 31.823 0.050 0.000 1.040 61 V HN 1.031 nan 8.190 nan 0.000 0.428 62 K N 3.408 123.867 120.400 0.099 0.000 2.235 62 K HA 0.756 5.076 4.320 -0.001 0.000 0.266 62 K C -1.381 175.213 176.600 -0.010 0.000 0.980 62 K CA -0.510 55.802 56.287 0.041 0.000 0.849 62 K CB 2.044 34.570 32.500 0.043 0.000 1.098 62 K HN 0.459 nan 8.250 nan 0.000 0.445 63 V N 2.264 122.141 119.914 -0.062 0.000 2.409 63 V HA 0.439 4.559 4.120 -0.001 0.000 0.291 63 V C 0.283 176.203 176.094 -0.290 0.000 1.020 63 V CA -0.902 61.318 62.300 -0.133 0.000 0.848 63 V CB 1.669 33.484 31.823 -0.013 0.000 0.990 63 V HN 0.912 nan 8.190 nan 0.000 0.430 64 G N 4.306 112.605 108.800 -0.835 0.000 2.348 64 G HA2 0.746 4.705 3.960 -0.001 0.000 0.312 64 G HA3 0.746 4.705 3.960 -0.001 0.000 0.312 64 G C -1.076 173.578 174.900 -0.411 0.000 1.126 64 G CA -0.338 44.056 45.100 -1.177 0.000 0.865 64 G HN 0.762 nan 8.290 nan 0.000 0.474 65 F N -0.725 119.143 119.950 -0.137 0.000 2.619 65 F HA 0.650 5.176 4.527 -0.001 0.000 0.308 65 F C -0.208 175.752 175.800 0.266 0.000 1.097 65 F CA -1.335 56.733 58.000 0.114 0.000 0.953 65 F CB 0.925 39.953 39.000 0.047 0.000 1.287 65 F HN 0.388 nan 8.300 nan 0.000 0.446 66 T N 3.855 118.668 114.554 0.431 0.000 2.851 66 T HA 0.416 4.766 4.350 -0.001 0.000 0.298 66 T C -0.012 174.804 174.700 0.194 0.000 0.977 66 T CA -0.261 61.923 62.100 0.139 0.000 1.126 66 T CB 0.582 69.468 68.868 0.031 0.000 0.916 66 T HN 0.531 nan 8.240 nan 0.000 0.529 67 L N 3.648 124.876 121.223 0.007 0.000 2.276 67 L HA 0.306 4.645 4.340 -0.001 0.000 0.286 67 L C 0.847 177.740 176.870 0.038 0.000 1.061 67 L CA -0.445 54.438 54.840 0.070 0.000 0.807 67 L CB 1.037 43.090 42.059 -0.010 0.000 1.177 67 L HN 0.777 nan 8.230 nan 0.000 0.429 68 E N 1.938 122.190 120.200 0.088 0.000 2.645 68 E HA 0.628 4.977 4.350 -0.001 0.000 0.198 68 E C 0.447 177.071 176.600 0.039 0.000 1.091 68 E CA -0.104 56.320 56.400 0.039 0.000 1.096 68 E CB 0.122 29.847 29.700 0.041 0.000 2.013 68 E HN 0.552 nan 8.360 nan 0.000 0.537 69 G N 0.000 108.837 108.800 0.062 0.000 5.446 69 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 69 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 69 G CA 0.000 nan 45.100 nan 0.000 0.502 69 G HN 0.000 nan 8.290 nan 0.000 0.925