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 2hd3_1_F DATA FIRST_RESID 2 DATA SEQUENCE KLAVVTGQIV CTVXXXXXXH DKLLXVEXID PQGNPDGQCA VAIDNIGAGT DATA SEQUENCE GEWVLLVSGS SAXXXXXXXX XXVDLCVIGI VDEVVSGGQV IFHK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.554 176.600 -0.077 0.000 0.988 2 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 2 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 3 L N 1.979 123.140 121.223 -0.103 0.000 2.417 3 L HA 0.671 5.011 4.340 0.000 0.000 0.268 3 L C 0.118 176.818 176.870 -0.283 0.000 1.158 3 L CA 0.061 54.797 54.840 -0.173 0.000 0.819 3 L CB 1.055 43.004 42.059 -0.183 0.000 1.112 3 L HN 0.884 nan 8.230 nan 0.000 0.458 4 A N 2.517 125.113 122.820 -0.374 0.000 2.599 4 A HA 0.671 4.991 4.320 0.000 0.000 0.290 4 A C -1.639 175.617 177.584 -0.546 0.000 1.101 4 A CA -0.462 51.327 52.037 -0.413 0.000 0.674 4 A CB 1.880 20.743 19.000 -0.229 0.000 1.277 4 A HN 0.390 nan 8.150 nan 0.000 0.419 5 V N 1.166 120.793 119.914 -0.477 0.000 2.487 5 V HA 0.592 4.712 4.120 0.000 0.000 0.298 5 V C -0.617 175.387 176.094 -0.150 0.000 1.028 5 V CA -0.541 61.532 62.300 -0.378 0.000 0.860 5 V CB 1.508 33.072 31.823 -0.431 0.000 0.991 5 V HN 0.969 nan 8.190 nan 0.000 0.427 6 V N 6.343 126.224 119.914 -0.055 0.000 2.529 6 V HA 0.254 4.374 4.120 0.000 0.000 0.292 6 V C 1.312 177.402 176.094 -0.006 0.000 1.028 6 V CA 1.023 63.310 62.300 -0.021 0.000 1.074 6 V CB 0.992 32.822 31.823 0.012 0.000 0.958 6 V HN 1.092 nan 8.190 nan 0.000 0.481 7 T N 0.393 114.937 114.554 -0.015 0.000 3.275 7 T HA 0.602 4.952 4.350 0.000 0.000 0.298 7 T C 0.286 174.984 174.700 -0.002 0.000 0.988 7 T CA 0.239 62.335 62.100 -0.006 0.000 0.936 7 T CB 0.311 69.168 68.868 -0.019 0.000 1.159 7 T HN 1.217 nan 8.240 nan 0.000 0.519 8 G N 0.159 108.959 108.800 -0.001 0.000 2.320 8 G HA2 0.515 4.475 3.960 0.000 0.000 0.296 8 G HA3 0.515 4.475 3.960 0.000 0.000 0.296 8 G C -2.507 172.393 174.900 -0.000 0.000 1.306 8 G CA -0.790 44.310 45.100 -0.000 0.000 0.836 8 G HN 0.438 nan 8.290 nan 0.000 0.517 9 Q N -1.049 118.750 119.800 -0.000 0.000 2.377 9 Q HA 0.684 5.024 4.340 0.000 0.000 0.279 9 Q C -1.863 174.135 176.000 -0.002 0.000 1.049 9 Q CA -0.786 55.017 55.803 -0.000 0.000 0.825 9 Q CB 2.374 31.114 28.738 0.002 0.000 1.401 9 Q HN 0.480 nan 8.270 nan 0.000 0.404 10 I N 2.204 122.772 120.570 -0.003 0.000 2.465 10 I HA 0.422 4.592 4.170 0.000 0.000 0.291 10 I C -0.767 175.348 176.117 -0.004 0.000 1.014 10 I CA -0.552 60.746 61.300 -0.004 0.000 1.093 10 I CB 1.993 39.990 38.000 -0.004 0.000 1.267 10 I HN 0.366 nan 8.210 nan 0.000 0.431 11 V N 4.708 124.618 119.914 -0.005 0.000 2.630 11 V HA 0.525 4.645 4.120 0.000 0.000 0.305 11 V C -0.722 175.367 176.094 -0.008 0.000 1.046 11 V CA -0.399 61.896 62.300 -0.008 0.000 0.934 11 V CB 1.832 33.649 31.823 -0.009 0.000 1.003 11 V HN 0.865 nan 8.190 nan 0.000 0.451 12 C N 2.553 121.847 119.300 -0.010 0.000 3.171 12 C HA 0.256 4.716 4.460 0.000 0.000 0.336 12 C C 1.470 176.452 174.990 -0.013 0.000 1.035 12 C CA -0.156 58.857 59.018 -0.009 0.000 1.361 12 C CB 0.343 28.081 27.740 -0.004 0.000 1.804 12 C HN 1.055 nan 8.230 nan 0.000 0.535 13 T N -1.170 113.375 114.554 -0.015 0.000 2.857 13 T HA -0.035 4.315 4.350 0.000 0.000 0.266 13 T C 1.176 175.868 174.700 -0.013 0.000 1.048 13 T CA 1.464 63.551 62.100 -0.020 0.000 1.139 13 T CB -0.497 68.360 68.868 -0.020 0.000 0.874 13 T HN 0.802 nan 8.240 nan 0.000 0.455 22 D N 3.943 124.445 120.400 0.171 0.000 2.412 22 D HA 0.214 4.855 4.640 0.000 0.000 0.257 22 D C 0.019 176.349 176.300 0.050 0.000 1.217 22 D CA 0.602 54.650 54.000 0.080 0.000 0.897 22 D CB 0.932 41.769 40.800 0.061 0.000 1.132 22 D HN 0.122 nan 8.370 nan 0.000 0.493 23 K N 1.736 122.155 120.400 0.032 0.000 2.132 23 K HA 0.604 4.924 4.320 0.000 0.000 0.241 23 K C -0.295 176.312 176.600 0.012 0.000 1.000 23 K CA -0.912 55.385 56.287 0.017 0.000 0.911 23 K CB 1.360 33.867 32.500 0.012 0.000 1.093 23 K HN 0.248 nan 8.250 nan 0.000 0.460 24 L N 2.482 123.708 121.223 0.006 0.000 2.313 24 L HA 0.451 4.791 4.340 0.000 0.000 0.283 24 L C -0.483 176.386 176.870 -0.001 0.000 1.013 24 L CA -0.690 54.151 54.840 0.002 0.000 0.816 24 L CB 0.795 42.854 42.059 -0.000 0.000 1.236 24 L HN 0.378 nan 8.230 nan 0.000 0.419 31 D N 6.443 126.772 120.400 -0.118 0.000 2.433 31 D HA 0.433 5.073 4.640 0.000 0.000 0.255 31 D C -1.818 174.467 176.300 -0.026 0.000 1.226 31 D CA -1.294 52.671 54.000 -0.058 0.000 1.015 31 D CB 0.378 41.159 40.800 -0.032 0.000 1.091 31 D HN 0.334 nan 8.370 nan 0.000 0.527 32 P HA -0.130 nan 4.420 nan 0.000 0.230 32 P C 0.738 178.069 177.300 0.051 0.000 1.158 32 P CA 1.107 64.221 63.100 0.023 0.000 0.769 32 P CB 0.214 31.924 31.700 0.017 0.000 0.807 33 Q N -0.949 118.880 119.800 0.048 0.000 2.269 33 Q HA 0.158 4.498 4.340 0.000 0.000 0.201 33 Q C 1.449 177.521 176.000 0.120 0.000 0.946 33 Q CA 1.086 56.931 55.803 0.070 0.000 0.877 33 Q CB -0.061 28.708 28.738 0.051 0.000 0.963 33 Q HN 0.330 nan 8.270 nan 0.000 0.472 34 G N 0.549 109.431 108.800 0.138 0.000 2.205 34 G HA2 -0.155 3.805 3.960 0.000 0.000 0.180 34 G HA3 -0.155 3.805 3.960 0.000 0.000 0.180 34 G C -0.452 174.591 174.900 0.238 0.000 1.004 34 G CA -0.394 44.880 45.100 0.289 0.000 0.670 34 G HN 0.247 nan 8.290 nan 0.000 0.496 35 N N 1.948 120.700 118.700 0.086 0.000 2.361 35 N HA 0.610 5.351 4.740 0.000 0.000 0.302 35 N C -2.617 172.858 175.510 -0.059 0.000 1.074 35 N CA -1.547 51.528 53.050 0.043 0.000 0.850 35 N CB 2.377 40.893 38.487 0.048 0.000 1.228 35 N HN 0.035 nan 8.380 nan 0.000 0.491 36 P HA 0.042 nan 4.420 nan 0.000 0.267 36 P C -0.372 176.879 177.300 -0.081 0.000 1.205 36 P CA -0.093 62.927 63.100 -0.133 0.000 0.765 36 P CB 0.821 32.447 31.700 -0.123 0.000 0.828 37 D N 2.328 122.675 120.400 -0.088 0.000 2.347 37 D HA -0.016 4.624 4.640 0.000 0.000 0.215 37 D C 1.441 177.712 176.300 -0.048 0.000 0.976 37 D CA 0.984 54.949 54.000 -0.059 0.000 0.884 37 D CB -0.569 40.196 40.800 -0.060 0.000 0.915 37 D HN 0.626 nan 8.370 nan 0.000 0.526 38 G N -0.438 108.329 108.800 -0.055 0.000 2.213 38 G HA2 -0.264 3.696 3.960 0.000 0.000 0.226 38 G HA3 -0.264 3.696 3.960 0.000 0.000 0.226 38 G C -0.026 174.847 174.900 -0.044 0.000 0.992 38 G CA -0.059 45.016 45.100 -0.043 0.000 0.632 38 G HN 0.462 nan 8.290 nan 0.000 0.511 39 Q N 0.327 120.096 119.800 -0.053 0.000 2.295 39 Q HA 0.499 4.839 4.340 0.000 0.000 0.259 39 Q C 0.007 175.974 176.000 -0.056 0.000 0.976 39 Q CA -0.089 55.685 55.803 -0.049 0.000 0.923 39 Q CB 1.845 30.553 28.738 -0.050 0.000 1.185 39 Q HN 0.350 nan 8.270 nan 0.000 0.410 40 C N 2.659 121.932 119.300 -0.045 0.000 2.355 40 C HA 0.888 5.348 4.460 0.000 0.000 0.332 40 C C -0.290 174.676 174.990 -0.040 0.000 1.255 40 C CA -0.074 58.917 59.018 -0.045 0.000 1.792 40 C CB 0.001 27.720 27.740 -0.036 0.000 2.300 40 C HN 0.927 nan 8.230 nan 0.000 0.515 41 A N 4.242 127.037 122.820 -0.042 0.000 2.588 41 A HA 0.799 5.119 4.320 0.000 0.000 0.290 41 A C -1.281 176.284 177.584 -0.032 0.000 1.136 41 A CA -0.397 51.619 52.037 -0.035 0.000 0.681 41 A CB 0.825 19.802 19.000 -0.038 0.000 1.282 41 A HN 0.843 nan 8.150 nan 0.000 0.421 42 V N -0.065 119.834 119.914 -0.025 0.000 2.716 42 V HA 0.787 4.907 4.120 0.000 0.000 0.304 42 V C 0.451 176.533 176.094 -0.021 0.000 1.053 42 V CA 0.318 62.606 62.300 -0.021 0.000 0.984 42 V CB 1.347 33.161 31.823 -0.015 0.000 1.021 42 V HN 1.722 nan 8.190 nan 0.000 0.467 43 A N 3.577 126.386 122.820 -0.018 0.000 2.488 43 A HA 0.716 5.036 4.320 0.000 0.000 0.295 43 A C -1.129 176.450 177.584 -0.009 0.000 1.045 43 A CA -0.531 51.497 52.037 -0.016 0.000 0.703 43 A CB 1.236 20.223 19.000 -0.023 0.000 1.271 43 A HN 0.909 nan 8.150 nan 0.000 0.400 44 I N 1.100 121.667 120.570 -0.005 0.000 2.496 44 I HA 0.560 4.730 4.170 0.000 0.000 0.285 44 I C -0.448 175.671 176.117 0.003 0.000 1.080 44 I CA 0.297 61.597 61.300 0.001 0.000 1.404 44 I CB 0.931 38.932 38.000 0.003 0.000 1.403 44 I HN 0.596 nan 8.210 nan 0.000 0.539 45 D N 4.105 124.510 120.400 0.009 0.000 2.620 45 D HA 0.378 5.018 4.640 0.000 0.000 0.252 45 D C -0.355 175.956 176.300 0.019 0.000 1.207 45 D CA -0.481 53.526 54.000 0.012 0.000 0.884 45 D CB 0.935 41.742 40.800 0.012 0.000 1.262 45 D HN 0.634 nan 8.370 nan 0.000 0.552 46 N N 3.941 122.652 118.700 0.018 0.000 2.171 46 N HA 0.109 4.849 4.740 0.000 0.000 0.212 46 N C 0.735 176.258 175.510 0.021 0.000 1.184 46 N CA -0.178 52.885 53.050 0.022 0.000 0.888 46 N CB 0.357 38.854 38.487 0.016 0.000 1.038 46 N HN 0.315 nan 8.380 nan 0.000 0.517 47 I N 0.451 121.032 120.570 0.019 0.000 2.400 47 I HA 0.219 4.389 4.170 0.000 0.000 0.248 47 I C 1.079 177.210 176.117 0.023 0.000 1.109 47 I CA 1.432 62.744 61.300 0.020 0.000 1.425 47 I CB -1.165 36.847 38.000 0.020 0.000 1.094 47 I HN 0.409 nan 8.210 nan 0.000 0.425 48 G N 1.507 110.321 108.800 0.024 0.000 2.468 48 G HA2 0.011 3.971 3.960 0.000 0.000 0.143 48 G HA3 0.011 3.971 3.960 0.000 0.000 0.143 48 G C 0.167 175.084 174.900 0.028 0.000 1.065 48 G CA -0.109 45.006 45.100 0.026 0.000 0.776 48 G HN 0.591 nan 8.290 nan 0.000 0.486 49 A N -0.078 122.760 122.820 0.029 0.000 2.331 49 A HA 0.885 5.205 4.320 0.000 0.000 0.283 49 A C 1.024 178.628 177.584 0.034 0.000 1.142 49 A CA 0.625 52.683 52.037 0.035 0.000 0.812 49 A CB 0.954 19.975 19.000 0.034 0.000 1.074 49 A HN 1.738 nan 8.150 nan 0.000 0.497 50 G N -0.051 108.775 108.800 0.043 0.000 2.552 50 G HA2 0.502 4.462 3.960 0.000 0.000 0.318 50 G HA3 0.502 4.462 3.960 0.000 0.000 0.318 50 G C 0.151 175.079 174.900 0.047 0.000 1.240 50 G CA -0.064 45.060 45.100 0.040 0.000 1.002 50 G HN 0.819 nan 8.290 nan 0.000 0.493 51 T N -1.468 113.111 114.554 0.042 0.000 2.930 51 T HA 0.416 4.767 4.350 0.000 0.000 0.306 51 T C 1.601 176.343 174.700 0.069 0.000 1.045 51 T CA 1.765 63.892 62.100 0.045 0.000 1.134 51 T CB 0.193 69.082 68.868 0.034 0.000 0.961 51 T HN 2.038 nan 8.240 nan 0.000 0.545 52 G N 3.329 112.180 108.800 0.085 0.000 2.225 52 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 52 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 52 G C -0.009 175.017 174.900 0.209 0.000 0.988 52 G CA 0.319 45.499 45.100 0.133 0.000 0.625 52 G HN 0.757 nan 8.290 nan 0.000 0.527 53 E N -0.160 120.146 120.200 0.176 0.000 2.259 53 E HA 0.380 4.730 4.350 0.000 0.000 0.281 53 E C -0.224 176.535 176.600 0.265 0.000 1.027 53 E CA -0.928 55.606 56.400 0.224 0.000 0.838 53 E CB 0.602 30.390 29.700 0.145 0.000 1.066 53 E HN 0.272 nan 8.360 nan 0.000 0.401 54 W N 3.118 124.370 121.300 -0.080 0.000 2.190 54 W HA 0.214 4.874 4.660 0.000 0.000 0.330 54 W C 0.094 176.542 176.519 -0.118 0.000 1.299 54 W CA -0.411 56.803 57.345 -0.217 0.000 1.215 54 W CB 0.312 29.417 29.460 -0.591 0.000 1.147 54 W HN 0.208 nan 8.180 nan 0.000 0.563 55 V N 2.163 122.098 119.914 0.036 0.000 3.102 55 V HA 0.716 4.836 4.120 0.000 0.000 0.312 55 V C -1.510 174.575 176.094 -0.014 0.000 1.135 55 V CA -1.511 60.801 62.300 0.020 0.000 1.022 55 V CB 1.848 33.669 31.823 -0.002 0.000 1.056 55 V HN 0.273 nan 8.190 nan 0.000 0.436 56 L N 2.463 123.687 121.223 0.002 0.000 2.296 56 L HA 0.707 5.047 4.340 0.000 0.000 0.286 56 L C -0.774 176.086 176.870 -0.017 0.000 1.023 56 L CA -0.245 54.591 54.840 -0.007 0.000 0.812 56 L CB 0.935 43.001 42.059 0.012 0.000 1.223 56 L HN 0.744 nan 8.230 nan 0.000 0.421 57 L N 5.622 126.826 121.223 -0.031 0.000 2.329 57 L HA 0.687 5.027 4.340 0.000 0.000 0.279 57 L C -0.676 176.179 176.870 -0.024 0.000 1.014 57 L CA -0.962 53.860 54.840 -0.030 0.000 0.814 57 L CB 2.004 44.036 42.059 -0.046 0.000 1.257 57 L HN 0.407 nan 8.230 nan 0.000 0.424 58 V N 2.142 122.045 119.914 -0.018 0.000 2.540 58 V HA 0.518 4.638 4.120 0.000 0.000 0.302 58 V C 0.105 176.190 176.094 -0.015 0.000 1.035 58 V CA -0.140 62.151 62.300 -0.014 0.000 0.873 58 V CB 2.209 34.026 31.823 -0.009 0.000 0.992 58 V HN 0.879 nan 8.190 nan 0.000 0.428 59 S N 3.907 119.598 115.700 -0.015 0.000 2.655 59 S HA 0.524 4.994 4.470 0.000 0.000 0.265 59 S C 1.142 175.736 174.600 -0.011 0.000 1.240 59 S CA 0.231 58.423 58.200 -0.014 0.000 0.986 59 S CB 1.154 64.345 63.200 -0.015 0.000 0.985 59 S HN 2.147 nan 8.310 nan 0.000 0.562 60 G N 1.750 110.544 108.800 -0.010 0.000 2.402 60 G HA2 -0.285 3.675 3.960 0.000 0.000 0.300 60 G HA3 -0.285 3.675 3.960 0.000 0.000 0.300 60 G C 0.187 175.083 174.900 -0.007 0.000 0.987 60 G CA 0.536 45.631 45.100 -0.008 0.000 0.881 60 G HN 1.064 nan 8.290 nan 0.000 0.512 61 S N -0.265 115.431 115.700 -0.007 0.000 2.423 61 S HA 0.584 5.054 4.470 0.000 0.000 0.302 61 S C 1.327 175.924 174.600 -0.005 0.000 1.143 61 S CA 0.387 58.584 58.200 -0.006 0.000 1.080 61 S CB 1.260 64.457 63.200 -0.006 0.000 1.081 61 S HN 1.046 nan 8.310 nan 0.000 0.522 62 S N 4.106 119.803 115.700 -0.004 0.000 2.306 62 S HA 0.754 5.224 4.470 0.000 0.000 0.173 62 S C 0.725 175.323 174.600 -0.003 0.000 1.105 62 S CA 0.110 58.307 58.200 -0.004 0.000 1.383 62 S CB -0.761 62.437 63.200 -0.004 0.000 0.808 62 S HN 1.648 nan 8.310 nan 0.000 0.424 75 D N 0.342 120.737 120.400 -0.008 0.000 2.178 75 D HA 0.102 4.742 4.640 0.000 0.000 0.217 75 D C 0.423 176.716 176.300 -0.013 0.000 0.992 75 D CA 1.220 55.214 54.000 -0.011 0.000 0.895 75 D CB 0.068 40.861 40.800 -0.012 0.000 1.031 75 D HN 0.169 nan 8.370 nan 0.000 0.453 76 L N 0.467 121.681 121.223 -0.015 0.000 2.289 76 L HA 0.333 4.673 4.340 0.000 0.000 0.285 76 L C -0.467 176.394 176.870 -0.014 0.000 1.049 76 L CA -0.324 54.505 54.840 -0.018 0.000 0.804 76 L CB 1.574 43.618 42.059 -0.024 0.000 1.195 76 L HN 0.299 nan 8.230 nan 0.000 0.428 77 C N 3.935 123.227 119.300 -0.014 0.000 2.686 77 C HA 0.708 5.168 4.460 0.000 0.000 0.318 77 C C -0.375 174.609 174.990 -0.009 0.000 1.160 77 C CA -0.723 58.290 59.018 -0.009 0.000 1.396 77 C CB 1.266 29.003 27.740 -0.005 0.000 1.924 77 C HN 0.539 nan 8.230 nan 0.000 0.471 78 V N 6.866 126.776 119.914 -0.006 0.000 2.614 78 V HA 0.279 4.399 4.120 0.000 0.000 0.291 78 V C 0.910 177.006 176.094 0.002 0.000 1.049 78 V CA 0.547 62.846 62.300 -0.003 0.000 1.038 78 V CB 1.289 33.114 31.823 0.002 0.000 0.980 78 V HN 0.859 nan 8.190 nan 0.000 0.481 79 I N 0.755 121.328 120.570 0.004 0.000 4.442 79 I HA 0.716 4.886 4.170 0.000 0.000 0.331 79 I C 0.588 176.713 176.117 0.013 0.000 1.364 79 I CA -0.001 61.303 61.300 0.008 0.000 1.207 79 I CB 0.863 38.865 38.000 0.005 0.000 1.298 79 I HN 0.634 nan 8.210 nan 0.000 0.463 80 G N 1.675 110.486 108.800 0.018 0.000 2.732 80 G HA2 0.636 4.596 3.960 0.000 0.000 0.296 80 G HA3 0.636 4.596 3.960 0.000 0.000 0.296 80 G C -1.555 173.369 174.900 0.040 0.000 1.448 80 G CA -0.553 44.563 45.100 0.028 0.000 0.911 80 G HN 0.078 nan 8.290 nan 0.000 0.528 81 I N 0.813 121.413 120.570 0.050 0.000 2.437 81 I HA 0.395 4.565 4.170 0.000 0.000 0.298 81 I C 0.010 176.182 176.117 0.091 0.000 0.984 81 I CA -1.108 60.236 61.300 0.073 0.000 1.214 81 I CB 2.083 40.123 38.000 0.067 0.000 1.365 81 I HN 0.101 nan 8.210 nan 0.000 0.469 82 V N 5.399 125.399 119.914 0.142 0.000 2.432 82 V HA 0.132 4.252 4.120 0.000 0.000 0.275 82 V C 0.388 176.616 176.094 0.223 0.000 1.043 82 V CA -0.216 62.191 62.300 0.179 0.000 0.925 82 V CB 1.277 33.228 31.823 0.213 0.000 0.985 82 V HN 0.744 nan 8.190 nan 0.000 0.466 83 D N 2.751 123.208 120.400 0.095 0.000 2.323 83 D HA 0.104 4.744 4.640 0.000 0.000 0.218 83 D C 0.552 176.707 176.300 -0.241 0.000 0.973 83 D CA 0.679 54.628 54.000 -0.085 0.000 0.890 83 D CB 0.916 41.631 40.800 -0.142 0.000 1.011 83 D HN 0.868 nan 8.370 nan 0.000 0.499 84 E N -0.570 119.605 120.200 -0.042 0.000 2.416 84 E HA 0.516 4.866 4.350 0.000 0.000 0.280 84 E C -1.470 175.212 176.600 0.138 0.000 1.055 84 E CA -0.848 55.534 56.400 -0.030 0.000 0.825 84 E CB 2.178 31.766 29.700 -0.186 0.000 1.312 84 E HN -0.270 nan 8.360 nan 0.000 0.452 85 V N 0.902 120.915 119.914 0.166 0.000 2.733 85 V HA 0.418 4.538 4.120 0.000 0.000 0.306 85 V C -0.856 175.309 176.094 0.118 0.000 1.084 85 V CA -0.776 61.622 62.300 0.164 0.000 0.905 85 V CB 1.856 33.825 31.823 0.243 0.000 1.010 85 V HN 0.593 nan 8.190 nan 0.000 0.424 86 V N 3.329 123.296 119.914 0.089 0.000 2.604 86 V HA 0.645 4.765 4.120 0.000 0.000 0.305 86 V C 0.205 176.339 176.094 0.066 0.000 1.043 86 V CA -0.001 62.341 62.300 0.069 0.000 0.888 86 V CB 1.791 33.645 31.823 0.050 0.000 0.995 86 V HN 0.932 nan 8.190 nan 0.000 0.429 87 S N 2.739 118.476 115.700 0.062 0.000 4.089 87 S HA 0.383 4.853 4.470 0.000 0.000 0.191 87 S C 1.227 175.851 174.600 0.040 0.000 0.964 87 S CA 0.313 58.546 58.200 0.054 0.000 1.612 87 S CB 0.194 63.430 63.200 0.061 0.000 0.736 87 S HN 1.010 nan 8.310 nan 0.000 0.773 88 G N 0.837 109.659 108.800 0.036 0.000 2.909 88 G HA2 0.403 4.363 3.960 0.000 0.000 0.269 88 G HA3 0.403 4.363 3.960 0.000 0.000 0.269 88 G C 0.913 175.828 174.900 0.025 0.000 0.726 88 G CA 0.188 45.304 45.100 0.028 0.000 2.082 88 G HN 1.166 nan 8.290 nan 0.000 0.588 89 G N -0.182 108.633 108.800 0.025 0.000 2.296 89 G HA2 -0.250 3.710 3.960 0.000 0.000 0.282 89 G HA3 -0.250 3.710 3.960 0.000 0.000 0.282 89 G C 0.247 175.159 174.900 0.021 0.000 1.014 89 G CA 0.930 46.043 45.100 0.021 0.000 0.812 89 G HN 1.023 nan 8.290 nan 0.000 0.508 90 Q N -0.627 119.190 119.800 0.028 0.000 2.304 90 Q HA 0.581 4.921 4.340 0.000 0.000 0.270 90 Q C -0.232 175.790 176.000 0.036 0.000 1.035 90 Q CA -0.780 55.039 55.803 0.027 0.000 0.781 90 Q CB 2.168 30.923 28.738 0.028 0.000 1.261 90 Q HN 0.366 nan 8.270 nan 0.000 0.444 91 V N 7.006 126.936 119.914 0.028 0.000 2.439 91 V HA 0.105 4.225 4.120 0.000 0.000 0.271 91 V C 1.160 177.277 176.094 0.038 0.000 1.040 91 V CA 0.478 62.798 62.300 0.034 0.000 1.002 91 V CB -0.060 31.773 31.823 0.017 0.000 1.000 91 V HN 0.898 nan 8.190 nan 0.000 0.477 92 I N 1.940 122.553 120.570 0.072 0.000 3.854 92 I HA 0.479 4.649 4.170 0.000 0.000 0.312 92 I C 0.263 176.444 176.117 0.106 0.000 1.273 92 I CA 0.519 61.877 61.300 0.096 0.000 1.298 92 I CB 0.394 38.480 38.000 0.142 0.000 1.071 92 I HN 0.452 nan 8.210 nan 0.000 0.428 93 F N 1.923 121.799 119.950 -0.123 0.000 2.628 93 F HA 0.600 5.127 4.527 0.000 0.000 0.309 93 F C -1.580 174.104 175.800 -0.194 0.000 1.108 93 F CA -0.620 57.195 58.000 -0.307 0.000 0.971 93 F CB 1.484 40.041 39.000 -0.738 0.000 1.279 93 F HN -0.040 nan 8.300 nan 0.000 0.441 94 H N 4.573 122.766 119.070 -1.462 0.000 3.083 94 H HA 0.293 4.849 4.556 0.000 0.000 0.339 94 H C -0.836 173.812 175.328 -1.134 0.000 1.020 94 H CA -0.676 54.759 56.048 -1.022 0.000 1.360 94 H CB 1.904 31.380 29.762 -0.477 0.000 1.811 94 H HN 0.756 nan 8.280 nan 0.000 0.493 95 K N 0.000 119.859 120.400 -0.902 0.000 2.780 95 K HA 0.000 4.320 4.320 0.000 0.000 0.191 95 K CA 0.000 56.047 56.287 -0.400 0.000 0.838 95 K CB 0.000 32.372 32.500 -0.213 0.000 1.064 95 K HN 0.000 nan 8.250 nan 0.000 0.543