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 3dl3_1_I DATA FIRST_RESID 3 DATA SEQUENCE HLRIPKNWTI QRSTPFFTKD NVPEALLTHH NTAVDVFGQI CVXEGVVTYY DATA SEQUENCE GFANSEATEP EIKVVINAGQ FATSPPQYWH RIELSDDAQF NINFWSDQDK DATA SEQUENCE SGKK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.377 175.328 0.082 0.000 0.993 3 H CA 0.000 56.071 56.048 0.038 0.000 1.023 3 H CB 0.000 29.779 29.762 0.028 0.000 1.292 4 L N 2.634 123.962 121.223 0.174 0.000 2.072 4 L HA 0.084 4.424 4.340 -0.001 0.000 0.205 4 L C 1.426 178.477 176.870 0.302 0.000 1.079 4 L CA 1.174 56.119 54.840 0.176 0.000 0.752 4 L CB -0.364 41.686 42.059 -0.016 0.000 0.906 4 L HN 0.335 nan 8.230 nan 0.000 0.436 5 R N 0.017 120.726 120.500 0.349 0.000 2.532 5 R HA 0.443 4.782 4.340 -0.001 0.000 0.272 5 R C -0.664 175.247 176.300 -0.648 0.000 1.032 5 R CA -0.444 55.616 56.100 -0.068 0.000 1.089 5 R CB 0.406 30.700 30.300 -0.011 0.000 1.098 5 R HN 0.012 nan 8.270 nan 0.000 0.526 6 I N 4.750 124.685 120.570 -1.058 0.000 2.337 6 I HA 0.251 4.421 4.170 -0.001 0.000 0.291 6 I C -1.754 173.753 176.117 -1.018 0.000 1.046 6 I CA -1.985 58.412 61.300 -1.504 0.000 1.324 6 I CB 1.126 38.254 38.000 -1.453 0.000 1.409 6 I HN 0.436 nan 8.210 nan 0.000 0.494 7 P HA -0.023 nan 4.420 nan 0.000 0.266 7 P C 0.407 177.434 177.300 -0.455 0.000 1.195 7 P CA -0.202 62.431 63.100 -0.777 0.000 0.768 7 P CB 0.520 31.642 31.700 -0.963 0.000 0.838 8 K N 2.650 122.895 120.400 -0.258 0.000 2.442 8 K HA -0.134 4.186 4.320 -0.001 0.000 0.198 8 K C 0.871 177.479 176.600 0.012 0.000 1.042 8 K CA 1.262 57.469 56.287 -0.133 0.000 0.958 8 K CB -0.389 32.053 32.500 -0.096 0.000 0.766 8 K HN 0.351 nan 8.250 nan 0.000 0.474 9 N N -0.312 118.444 118.700 0.093 0.000 2.280 9 N HA -0.038 4.701 4.740 -0.001 0.000 0.192 9 N C -0.612 175.128 175.510 0.383 0.000 1.109 9 N CA -0.206 52.968 53.050 0.207 0.000 0.855 9 N CB -0.004 38.595 38.487 0.187 0.000 0.974 9 N HN 0.134 nan 8.380 nan 0.000 0.482 10 W N 2.223 123.563 121.300 0.065 0.000 2.183 10 W HA 0.456 5.116 4.660 -0.001 0.000 0.348 10 W C 0.999 177.729 176.519 0.351 0.000 1.257 10 W CA -0.245 57.204 57.345 0.173 0.000 1.324 10 W CB 0.605 30.165 29.460 0.168 0.000 1.144 10 W HN -0.036 nan 8.180 nan 0.000 0.622 11 T N -1.898 112.967 114.554 0.518 0.000 2.812 11 T HA 0.642 4.992 4.350 -0.001 0.000 0.294 11 T C -0.705 173.919 174.700 -0.126 0.000 1.159 11 T CA -0.989 61.272 62.100 0.268 0.000 1.008 11 T CB 1.002 69.913 68.868 0.071 0.000 1.289 11 T HN 0.223 nan 8.240 nan 0.000 0.514 12 I N 2.617 122.792 120.570 -0.658 0.000 2.452 12 I HA 0.160 4.330 4.170 -0.001 0.000 0.287 12 I C 1.854 177.800 176.117 -0.285 0.000 1.079 12 I CA -0.426 60.452 61.300 -0.703 0.000 1.387 12 I CB 1.238 38.747 38.000 -0.818 0.000 1.404 12 I HN 0.840 nan 8.210 nan 0.000 0.522 13 Q N 6.488 126.200 119.800 -0.147 0.000 2.259 13 Q HA 0.130 4.470 4.340 -0.001 0.000 0.201 13 Q C 0.842 176.810 176.000 -0.053 0.000 0.938 13 Q CA 0.251 56.009 55.803 -0.076 0.000 0.872 13 Q CB 0.546 29.263 28.738 -0.035 0.000 0.971 13 Q HN 0.614 nan 8.270 nan 0.000 0.494 14 R N 0.492 120.993 120.500 0.001 0.000 2.533 14 R HA 0.429 4.769 4.340 -0.001 0.000 0.288 14 R C -1.618 174.737 176.300 0.093 0.000 1.039 14 R CA -0.257 55.871 56.100 0.046 0.000 0.909 14 R CB 2.346 32.691 30.300 0.075 0.000 1.195 14 R HN 0.031 nan 8.270 nan 0.000 0.438 15 S N 1.791 117.489 115.700 -0.003 0.000 2.437 15 S HA 0.259 4.729 4.470 -0.001 0.000 0.305 15 S C -0.334 174.253 174.600 -0.020 0.000 1.109 15 S CA -0.358 57.813 58.200 -0.048 0.000 1.099 15 S CB 1.859 64.972 63.200 -0.144 0.000 1.004 15 S HN 0.557 nan 8.310 nan 0.000 0.475 16 T N 5.188 119.755 114.554 0.022 0.000 2.868 16 T HA 0.396 4.746 4.350 -0.001 0.000 0.292 16 T C -2.168 172.362 174.700 -0.283 0.000 1.028 16 T CA -1.319 60.785 62.100 0.005 0.000 1.059 16 T CB 0.480 69.486 68.868 0.231 0.000 0.991 16 T HN 0.372 nan 8.240 nan 0.000 0.531 17 P HA 0.354 nan 4.420 nan 0.000 0.281 17 P C -0.602 176.176 177.300 -0.871 0.000 1.281 17 P CA -0.720 62.010 63.100 -0.616 0.000 0.811 17 P CB 0.464 31.884 31.700 -0.467 0.000 1.154 18 F N -0.015 119.615 119.950 -0.533 0.000 2.608 18 F HA 0.122 4.649 4.527 -0.001 0.000 0.380 18 F C 0.712 176.121 175.800 -0.652 0.000 1.083 18 F CA 1.115 58.824 58.000 -0.484 0.000 1.266 18 F CB -0.700 38.160 39.000 -0.234 0.000 1.076 18 F HN 0.066 nan 8.300 nan 0.000 0.574 19 F N 0.722 120.579 119.950 -0.155 0.000 2.538 19 F HA 0.633 5.160 4.527 -0.001 0.000 0.325 19 F C 0.393 176.105 175.800 -0.147 0.000 1.066 19 F CA -0.935 56.915 58.000 -0.250 0.000 0.946 19 F CB 2.018 40.712 39.000 -0.509 0.000 1.199 19 F HN 0.428 nan 8.300 nan 0.000 0.473 20 T N -2.284 112.399 114.554 0.215 0.000 2.804 20 T HA 0.353 4.703 4.350 -0.001 0.000 0.290 20 T C 0.614 175.434 174.700 0.199 0.000 1.099 20 T CA -0.877 61.337 62.100 0.190 0.000 1.011 20 T CB 1.822 70.759 68.868 0.115 0.000 1.291 20 T HN 0.565 nan 8.240 nan 0.000 0.523 21 K N -0.092 120.411 120.400 0.171 0.000 2.360 21 K HA -0.084 4.235 4.320 -0.001 0.000 0.201 21 K C 1.000 177.661 176.600 0.102 0.000 1.046 21 K CA 1.420 57.791 56.287 0.140 0.000 0.945 21 K CB -0.063 32.505 32.500 0.114 0.000 0.750 21 K HN 0.510 nan 8.250 nan 0.000 0.464 22 D N 0.040 120.498 120.400 0.097 0.000 2.277 22 D HA -0.065 4.575 4.640 -0.001 0.000 0.209 22 D C 0.593 176.940 176.300 0.078 0.000 0.970 22 D CA 0.867 54.912 54.000 0.075 0.000 0.874 22 D CB 0.128 40.966 40.800 0.064 0.000 0.982 22 D HN 0.383 nan 8.370 nan 0.000 0.504 23 N N -0.010 118.757 118.700 0.112 0.000 2.291 23 N HA 0.057 4.796 4.740 -0.001 0.000 0.244 23 N C -0.501 175.086 175.510 0.127 0.000 1.216 23 N CA -0.326 52.801 53.050 0.128 0.000 0.879 23 N CB 0.617 39.203 38.487 0.165 0.000 1.167 23 N HN -0.162 nan 8.380 nan 0.000 0.515 24 V N 1.477 121.415 119.914 0.039 0.000 2.461 24 V HA 0.444 4.563 4.120 -0.001 0.000 0.275 24 V C -2.212 173.743 176.094 -0.233 0.000 1.047 24 V CA -1.942 60.242 62.300 -0.194 0.000 0.955 24 V CB 0.740 32.553 31.823 -0.018 0.000 0.988 24 V HN 0.157 nan 8.190 nan 0.000 0.471 25 P HA 0.185 nan 4.420 nan 0.000 0.267 25 P C 0.536 177.738 177.300 -0.163 0.000 1.205 25 P CA 0.021 62.974 63.100 -0.245 0.000 0.765 25 P CB 0.474 31.999 31.700 -0.290 0.000 0.828 26 E N 2.320 122.462 120.200 -0.095 0.000 2.331 26 E HA -0.219 4.130 4.350 -0.001 0.000 0.199 26 E C 1.718 178.268 176.600 -0.083 0.000 1.008 26 E CA 1.150 57.512 56.400 -0.062 0.000 0.843 26 E CB -0.214 29.460 29.700 -0.043 0.000 0.761 26 E HN 0.523 nan 8.360 nan 0.000 0.507 27 A N 0.953 123.698 122.820 -0.126 0.000 1.930 27 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 27 A C 2.030 179.451 177.584 -0.272 0.000 1.175 27 A CA 0.947 52.869 52.037 -0.192 0.000 0.627 27 A CB -0.258 18.629 19.000 -0.188 0.000 0.815 27 A HN 0.113 nan 8.150 nan 0.000 0.443 28 L N -1.135 119.995 121.223 -0.154 0.000 2.376 28 L HA -0.013 4.327 4.340 -0.001 0.000 0.219 28 L C 1.755 178.681 176.870 0.094 0.000 1.133 28 L CA 0.957 55.791 54.840 -0.011 0.000 0.816 28 L CB -0.429 41.693 42.059 0.106 0.000 0.933 28 L HN 0.244 nan 8.230 nan 0.000 0.449 29 L N -1.996 119.250 121.223 0.038 0.000 2.554 29 L HA 0.147 4.487 4.340 -0.001 0.000 0.225 29 L C 1.159 178.066 176.870 0.061 0.000 1.104 29 L CA 0.580 55.465 54.840 0.075 0.000 0.866 29 L CB -0.447 41.650 42.059 0.063 0.000 1.047 29 L HN 0.077 nan 8.230 nan 0.000 0.468 30 T N -1.439 113.133 114.554 0.030 0.000 2.899 30 T HA 0.075 4.425 4.350 -0.001 0.000 0.284 30 T C 0.009 174.815 174.700 0.176 0.000 1.004 30 T CA -0.458 61.680 62.100 0.063 0.000 1.043 30 T CB 0.394 69.269 68.868 0.011 0.000 1.013 30 T HN 0.141 nan 8.240 nan 0.000 0.518 31 H N 5.014 124.101 119.070 0.028 0.000 3.226 31 H HA 0.124 4.680 4.556 -0.001 0.000 0.260 31 H C 0.195 175.603 175.328 0.133 0.000 0.967 31 H CA 0.683 56.731 56.048 0.002 0.000 1.435 31 H CB -0.515 29.169 29.762 -0.130 0.000 1.533 31 H HN 0.796 nan 8.280 nan 0.000 0.525 32 H N 3.015 121.915 119.070 -0.283 0.000 2.883 32 H HA 0.252 4.808 4.556 -0.001 0.000 0.277 32 H C -1.332 173.467 175.328 -0.882 0.000 1.451 32 H CA -0.964 54.801 56.048 -0.473 0.000 1.157 32 H CB 0.973 30.539 29.762 -0.327 0.000 1.851 32 H HN 0.604 nan 8.280 nan 0.000 0.566 33 N N -0.263 117.725 118.700 -1.187 0.000 2.525 33 N HA 0.252 4.992 4.740 -0.001 0.000 0.270 33 N C -0.590 174.708 175.510 -0.353 0.000 1.321 33 N CA 0.089 52.581 53.050 -0.930 0.000 0.797 33 N CB 1.867 39.487 38.487 -1.446 0.000 1.529 33 N HN 0.874 nan 8.380 nan 0.000 0.491 34 T N -2.445 112.048 114.554 -0.101 0.000 2.810 34 T HA 0.722 5.072 4.350 -0.001 0.000 0.277 34 T C 0.840 175.528 174.700 -0.020 0.000 0.973 34 T CA -0.473 61.656 62.100 0.047 0.000 0.949 34 T CB 0.213 69.197 68.868 0.192 0.000 1.075 34 T HN 0.803 nan 8.240 nan 0.000 0.537 35 A N 0.637 123.462 122.820 0.009 0.000 2.429 35 A HA 0.364 4.683 4.320 -0.001 0.000 0.242 35 A C 1.960 179.557 177.584 0.023 0.000 1.088 35 A CA -0.087 51.951 52.037 0.001 0.000 0.784 35 A CB -0.331 18.667 19.000 -0.003 0.000 1.038 35 A HN 1.625 nan 8.150 nan 0.000 0.501 36 V N -1.349 118.583 119.914 0.029 0.000 2.688 36 V HA -0.107 4.013 4.120 -0.001 0.000 0.256 36 V C 0.691 176.832 176.094 0.077 0.000 1.084 36 V CA 2.217 64.548 62.300 0.051 0.000 1.103 36 V CB -0.928 30.928 31.823 0.054 0.000 0.688 36 V HN 0.866 nan 8.190 nan 0.000 0.480 37 D N -0.377 120.074 120.400 0.084 0.000 2.895 37 D HA 0.318 4.958 4.640 -0.001 0.000 0.350 37 D C -0.331 176.086 176.300 0.195 0.000 1.389 37 D CA -0.144 53.950 54.000 0.157 0.000 0.812 37 D CB 0.549 41.385 40.800 0.060 0.000 1.164 37 D HN 0.372 nan 8.370 nan 0.000 0.455 38 V N 0.726 120.755 119.914 0.192 0.000 2.638 38 V HA 0.451 4.570 4.120 -0.001 0.000 0.306 38 V C -0.825 175.443 176.094 0.291 0.000 1.052 38 V CA -0.805 61.678 62.300 0.306 0.000 0.885 38 V CB 1.796 33.758 31.823 0.232 0.000 0.999 38 V HN 0.022 nan 8.190 nan 0.000 0.424 39 F N 2.000 122.236 119.950 0.475 0.000 2.404 39 F HA 0.727 5.253 4.527 -0.001 0.000 0.339 39 F C 0.939 176.966 175.800 0.378 0.000 1.105 39 F CA -0.182 58.040 58.000 0.370 0.000 1.087 39 F CB 1.911 41.099 39.000 0.312 0.000 1.143 39 F HN 0.572 nan 8.300 nan 0.000 0.491 40 G N 2.769 111.817 108.800 0.414 0.000 2.437 40 G HA2 0.370 4.330 3.960 -0.001 0.000 0.315 40 G HA3 0.370 4.330 3.960 -0.001 0.000 0.315 40 G C -1.462 173.518 174.900 0.133 0.000 1.210 40 G CA -0.511 44.695 45.100 0.176 0.000 0.943 40 G HN 0.563 nan 8.290 nan 0.000 0.471 41 Q N 3.651 123.488 119.800 0.061 0.000 2.425 41 Q HA 0.330 4.669 4.340 -0.001 0.000 0.254 41 Q C -0.451 175.584 176.000 0.058 0.000 1.032 41 Q CA -0.591 55.260 55.803 0.080 0.000 0.798 41 Q CB 0.705 29.502 28.738 0.097 0.000 1.210 41 Q HN 0.550 nan 8.270 nan 0.000 0.491 42 I N 3.694 124.346 120.570 0.137 0.000 2.363 42 I HA 0.179 4.349 4.170 -0.001 0.000 0.292 42 I C -0.311 175.960 176.117 0.257 0.000 1.075 42 I CA -0.553 60.874 61.300 0.211 0.000 1.333 42 I CB 0.423 38.536 38.000 0.189 0.000 1.415 42 I HN 0.560 nan 8.210 nan 0.000 0.502 43 C N 6.798 126.274 119.300 0.293 0.000 2.303 43 C HA 0.603 5.062 4.460 -0.001 0.000 0.326 43 C C 0.741 175.947 174.990 0.360 0.000 1.285 43 C CA -0.530 58.674 59.018 0.310 0.000 1.675 43 C CB 0.948 28.828 27.740 0.232 0.000 2.289 43 C HN 0.538 nan 8.230 nan 0.000 0.512 47 G N -0.322 108.507 108.800 0.048 0.000 2.645 47 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.239 47 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.239 47 G C -1.018 173.918 174.900 0.060 0.000 1.331 47 G CA -0.362 44.773 45.100 0.058 0.000 0.890 47 G HN 1.049 nan 8.290 nan 0.000 0.572 48 V N -0.681 119.269 119.914 0.061 0.000 2.709 48 V HA 0.637 4.757 4.120 -0.001 0.000 0.308 48 V C 0.085 176.206 176.094 0.046 0.000 1.062 48 V CA -0.677 61.652 62.300 0.047 0.000 0.901 48 V CB 1.929 33.774 31.823 0.036 0.000 1.003 48 V HN 1.042 nan 8.190 nan 0.000 0.425 49 V N 3.247 123.176 119.914 0.024 0.000 2.378 49 V HA 0.464 4.583 4.120 -0.001 0.000 0.288 49 V C 0.290 176.408 176.094 0.040 0.000 1.016 49 V CA -0.442 61.857 62.300 -0.002 0.000 0.840 49 V CB 2.121 33.885 31.823 -0.100 0.000 0.994 49 V HN 1.036 nan 8.190 nan 0.000 0.431 50 T N 2.623 117.224 114.554 0.078 0.000 2.743 50 T HA 0.531 4.880 4.350 -0.001 0.000 0.293 50 T C -0.815 173.975 174.700 0.148 0.000 0.945 50 T CA -0.385 61.757 62.100 0.069 0.000 1.030 50 T CB 0.523 69.430 68.868 0.066 0.000 0.912 50 T HN 0.500 nan 8.240 nan 0.000 0.483 51 Y N 3.904 124.165 120.300 -0.065 0.000 2.342 51 Y HA 0.552 5.102 4.550 -0.001 0.000 0.334 51 Y C -1.470 174.366 175.900 -0.107 0.000 1.067 51 Y CA -1.253 56.867 58.100 0.033 0.000 1.128 51 Y CB 0.986 39.458 38.460 0.020 0.000 1.200 51 Y HN 0.687 nan 8.280 nan 0.000 0.464 52 Y N 3.527 123.639 120.300 -0.315 0.000 2.376 52 Y HA 0.632 5.182 4.550 -0.001 0.000 0.340 52 Y C 0.354 175.938 175.900 -0.526 0.000 0.965 52 Y CA -1.069 56.855 58.100 -0.295 0.000 1.078 52 Y CB 2.168 40.537 38.460 -0.151 0.000 1.193 52 Y HN 0.776 nan 8.280 nan 0.000 0.452 53 G N 2.519 111.143 108.800 -0.294 0.000 2.495 53 G HA2 0.673 4.632 3.960 -0.001 0.000 0.318 53 G HA3 0.673 4.632 3.960 -0.001 0.000 0.318 53 G C -1.794 172.805 174.900 -0.503 0.000 1.257 53 G CA -0.554 44.489 45.100 -0.095 0.000 0.962 53 G HN 0.341 nan 8.290 nan 0.000 0.483 54 F N 0.826 120.719 119.950 -0.096 0.000 2.520 54 F HA 0.545 5.071 4.527 -0.001 0.000 0.322 54 F C 1.237 177.025 175.800 -0.021 0.000 1.103 54 F CA -0.557 57.432 58.000 -0.018 0.000 0.926 54 F CB 2.340 41.342 39.000 0.004 0.000 1.154 54 F HN 0.588 nan 8.300 nan 0.000 0.453 55 A N 2.542 125.497 122.820 0.225 0.000 1.940 55 A HA -0.073 4.247 4.320 -0.001 0.000 0.219 55 A C 0.377 178.062 177.584 0.167 0.000 1.176 55 A CA 2.139 54.303 52.037 0.212 0.000 0.631 55 A CB -0.876 18.215 19.000 0.152 0.000 0.814 55 A HN 0.903 nan 8.150 nan 0.000 0.446 56 N N -4.903 113.853 118.700 0.093 0.000 3.046 56 N HA 0.256 4.996 4.740 -0.001 0.000 0.243 56 N C 0.130 175.476 175.510 -0.274 0.000 1.452 56 N CA 0.070 53.101 53.050 -0.030 0.000 0.882 56 N CB 0.361 38.839 38.487 -0.015 0.000 1.425 56 N HN -0.203 nan 8.380 nan 0.000 0.517 57 S N -0.544 114.792 115.700 -0.607 0.000 2.413 57 S HA -0.254 4.215 4.470 -0.001 0.000 0.237 57 S C 1.045 175.281 174.600 -0.607 0.000 1.044 57 S CA 1.911 59.484 58.200 -1.044 0.000 1.024 57 S CB -0.565 62.121 63.200 -0.858 0.000 0.829 57 S HN 0.770 nan 8.310 nan 0.000 0.475 58 E N 0.960 120.957 120.200 -0.338 0.000 2.447 58 E HA 0.303 4.652 4.350 -0.001 0.000 0.195 58 E C 0.605 177.105 176.600 -0.166 0.000 1.028 58 E CA 0.176 56.432 56.400 -0.240 0.000 0.876 58 E CB -0.082 29.525 29.700 -0.156 0.000 0.885 58 E HN 0.377 nan 8.360 nan 0.000 0.500 59 A N 1.941 124.704 122.820 -0.095 0.000 2.524 59 A HA 0.080 4.400 4.320 -0.001 0.000 0.250 59 A C 1.051 178.651 177.584 0.026 0.000 1.078 59 A CA 0.522 52.582 52.037 0.039 0.000 0.761 59 A CB 0.456 19.568 19.000 0.186 0.000 1.012 59 A HN 0.154 nan 8.150 nan 0.000 0.500 60 T N 1.558 116.133 114.554 0.035 0.000 3.044 60 T HA 0.133 4.483 4.350 -0.001 0.000 0.250 60 T C 0.488 175.317 174.700 0.214 0.000 1.081 60 T CA 0.781 62.881 62.100 -0.000 0.000 1.040 60 T CB -0.238 68.603 68.868 -0.046 0.000 0.962 60 T HN 0.759 nan 8.240 nan 0.000 0.506 61 E N 2.784 123.166 120.200 0.304 0.000 2.199 61 E HA 0.382 4.732 4.350 -0.001 0.000 0.269 61 E C -2.659 174.112 176.600 0.284 0.000 0.899 61 E CA -2.598 53.986 56.400 0.308 0.000 0.772 61 E CB 1.885 31.677 29.700 0.153 0.000 1.155 61 E HN 0.256 nan 8.360 nan 0.000 0.408 62 P HA -0.028 nan 4.420 nan 0.000 0.271 62 P C -0.300 176.911 177.300 -0.147 0.000 1.218 62 P CA 0.218 63.041 63.100 -0.462 0.000 0.780 62 P CB 0.758 32.231 31.700 -0.378 0.000 0.901 63 E N 2.187 122.310 120.200 -0.128 0.000 2.452 63 E HA 0.224 4.574 4.350 -0.001 0.000 0.197 63 E C 0.567 177.165 176.600 -0.003 0.000 1.022 63 E CA -0.128 56.270 56.400 -0.003 0.000 0.890 63 E CB 0.432 30.174 29.700 0.070 0.000 0.918 63 E HN 0.376 nan 8.360 nan 0.000 0.496 64 I N 0.680 121.227 120.570 -0.037 0.000 2.680 64 I HA 0.306 4.475 4.170 -0.001 0.000 0.291 64 I C -2.020 174.058 176.117 -0.065 0.000 1.244 64 I CA -0.945 60.349 61.300 -0.010 0.000 1.042 64 I CB 2.027 40.070 38.000 0.072 0.000 1.277 64 I HN -0.105 nan 8.210 nan 0.000 0.423 65 K N 8.023 128.358 120.400 -0.108 0.000 2.535 65 K HA 0.654 4.974 4.320 -0.001 0.000 0.253 65 K C -1.710 174.793 176.600 -0.162 0.000 0.953 65 K CA -0.596 55.541 56.287 -0.251 0.000 0.863 65 K CB 1.653 33.976 32.500 -0.295 0.000 1.111 65 K HN 0.461 nan 8.250 nan 0.000 0.431 66 V N 0.752 120.597 119.914 -0.114 0.000 2.789 66 V HA 0.588 4.708 4.120 -0.001 0.000 0.311 66 V C -0.592 175.465 176.094 -0.062 0.000 1.073 66 V CA -1.000 61.253 62.300 -0.078 0.000 0.921 66 V CB 1.736 33.515 31.823 -0.074 0.000 1.009 66 V HN 0.311 nan 8.190 nan 0.000 0.426 67 V N 5.154 125.031 119.914 -0.062 0.000 2.432 67 V HA 0.501 4.620 4.120 -0.001 0.000 0.275 67 V C -0.004 176.067 176.094 -0.038 0.000 1.043 67 V CA -0.157 62.121 62.300 -0.038 0.000 0.925 67 V CB 1.204 33.007 31.823 -0.033 0.000 0.985 67 V HN 0.779 nan 8.190 nan 0.000 0.466 68 I N 5.200 125.759 120.570 -0.018 0.000 2.382 68 I HA 0.412 4.581 4.170 -0.001 0.000 0.286 68 I C 0.007 176.125 176.117 0.003 0.000 1.002 68 I CA -0.190 61.097 61.300 -0.022 0.000 1.135 68 I CB 1.454 39.448 38.000 -0.011 0.000 1.288 68 I HN 0.630 nan 8.210 nan 0.000 0.448 69 N N 3.210 121.908 118.700 -0.003 0.000 2.530 69 N HA 0.674 5.413 4.740 -0.001 0.000 0.283 69 N C -0.206 175.325 175.510 0.034 0.000 1.238 69 N CA -0.714 52.345 53.050 0.015 0.000 0.971 69 N CB 0.675 39.164 38.487 0.003 0.000 1.195 69 N HN 0.656 nan 8.380 nan 0.000 0.583 70 A N -0.454 122.391 122.820 0.040 0.000 2.540 70 A HA 0.424 4.744 4.320 -0.001 0.000 0.239 70 A C 1.343 178.956 177.584 0.048 0.000 1.061 70 A CA 0.661 52.731 52.037 0.054 0.000 0.758 70 A CB -1.112 17.911 19.000 0.039 0.000 0.991 70 A HN 0.964 nan 8.150 nan 0.000 0.502 71 G N 1.027 109.871 108.800 0.074 0.000 2.199 71 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.254 71 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.254 71 G C 0.161 175.096 174.900 0.059 0.000 0.982 71 G CA 0.705 45.846 45.100 0.069 0.000 0.632 71 G HN 0.977 nan 8.290 nan 0.000 0.529 72 Q N -0.822 119.006 119.800 0.047 0.000 2.378 72 Q HA 0.796 5.136 4.340 -0.001 0.000 0.276 72 Q C -0.438 175.607 176.000 0.076 0.000 1.083 72 Q CA -0.869 54.911 55.803 -0.038 0.000 0.856 72 Q CB 1.959 30.639 28.738 -0.097 0.000 1.383 72 Q HN 0.750 nan 8.270 nan 0.000 0.458 73 F N -1.688 118.260 119.950 -0.003 0.000 2.645 73 F HA 0.902 5.428 4.527 -0.001 0.000 0.310 73 F C -1.797 173.967 175.800 -0.059 0.000 1.102 73 F CA -1.335 56.665 58.000 -0.000 0.000 0.952 73 F CB 1.094 40.113 39.000 0.031 0.000 1.326 73 F HN 0.537 nan 8.300 nan 0.000 0.456 74 A N 1.087 124.055 122.820 0.247 0.000 2.393 74 A HA 0.782 5.102 4.320 -0.001 0.000 0.306 74 A C -1.136 176.505 177.584 0.094 0.000 1.050 74 A CA -0.759 51.288 52.037 0.016 0.000 0.724 74 A CB 1.426 20.267 19.000 -0.265 0.000 1.248 74 A HN 0.842 nan 8.150 nan 0.000 0.424 75 T N 1.626 116.210 114.554 0.049 0.000 2.797 75 T HA 0.493 4.843 4.350 -0.001 0.000 0.279 75 T C 0.011 174.733 174.700 0.037 0.000 0.991 75 T CA -0.116 62.038 62.100 0.091 0.000 0.979 75 T CB 1.269 70.213 68.868 0.126 0.000 0.943 75 T HN 0.499 nan 8.240 nan 0.000 0.444 76 S N 4.596 120.345 115.700 0.080 0.000 2.438 76 S HA 0.463 4.932 4.470 -0.001 0.000 0.293 76 S C -2.277 172.372 174.600 0.082 0.000 1.141 76 S CA -1.270 56.960 58.200 0.051 0.000 1.080 76 S CB 0.683 63.780 63.200 -0.172 0.000 0.978 76 S HN 0.430 nan 8.310 nan 0.000 0.479 77 P HA 0.272 nan 4.420 nan 0.000 0.274 77 P C -2.662 174.464 177.300 -0.291 0.000 1.231 77 P CA -1.550 61.353 63.100 -0.329 0.000 0.790 77 P CB -0.299 31.311 31.700 -0.151 0.000 0.951 78 P HA -0.138 nan 4.420 nan 0.000 0.259 78 P C 0.203 177.493 177.300 -0.016 0.000 1.163 78 P CA 1.107 64.083 63.100 -0.206 0.000 0.760 78 P CB -0.256 31.333 31.700 -0.185 0.000 0.762 79 Q N -1.180 118.625 119.800 0.008 0.000 2.348 79 Q HA -0.290 4.049 4.340 -0.001 0.000 0.221 79 Q C -0.147 175.903 176.000 0.083 0.000 0.735 79 Q CA 0.851 56.664 55.803 0.016 0.000 1.351 79 Q CB -2.146 26.652 28.738 0.101 0.000 1.640 79 Q HN 0.545 nan 8.270 nan 0.000 0.667 80 Y N 0.385 120.691 120.300 0.011 0.000 2.436 80 Y HA 0.192 4.741 4.550 -0.001 0.000 0.336 80 Y C -0.268 175.724 175.900 0.154 0.000 1.049 80 Y CA -0.503 57.679 58.100 0.135 0.000 1.294 80 Y CB 0.405 38.928 38.460 0.105 0.000 1.179 80 Y HN 0.007 nan 8.280 nan 0.000 0.520 81 W N 7.629 128.667 121.300 -0.437 0.000 2.304 81 W HA 0.267 4.926 4.660 -0.001 0.000 0.313 81 W C 0.028 176.313 176.519 -0.389 0.000 1.323 81 W CA 0.220 57.329 57.345 -0.393 0.000 1.223 81 W CB 0.195 29.449 29.460 -0.344 0.000 1.237 81 W HN 0.575 nan 8.180 nan 0.000 0.535 82 H N 0.900 119.773 119.070 -0.328 0.000 2.990 82 H HA 0.739 5.294 4.556 -0.001 0.000 0.343 82 H C -1.427 173.781 175.328 -0.200 0.000 1.270 82 H CA -1.587 54.312 56.048 -0.249 0.000 1.118 82 H CB 1.643 31.143 29.762 -0.435 0.000 1.861 82 H HN 0.537 nan 8.280 nan 0.000 0.544 83 R N 1.027 121.508 120.500 -0.031 0.000 2.698 83 R HA 0.657 4.997 4.340 -0.001 0.000 0.275 83 R C -1.600 174.768 176.300 0.114 0.000 1.001 83 R CA -0.645 55.478 56.100 0.039 0.000 0.896 83 R CB 1.991 32.383 30.300 0.153 0.000 1.218 83 R HN 0.654 nan 8.270 nan 0.000 0.462 84 I N 2.318 122.966 120.570 0.130 0.000 2.569 84 I HA 0.380 4.549 4.170 -0.001 0.000 0.296 84 I C -0.630 175.572 176.117 0.141 0.000 1.028 84 I CA -0.767 60.632 61.300 0.164 0.000 1.082 84 I CB 2.387 40.459 38.000 0.121 0.000 1.264 84 I HN 0.602 nan 8.210 nan 0.000 0.429 85 E N 6.041 126.346 120.200 0.175 0.000 2.266 85 E HA 0.615 4.965 4.350 -0.001 0.000 0.268 85 E C -1.408 175.254 176.600 0.102 0.000 0.879 85 E CA -0.749 55.737 56.400 0.144 0.000 0.762 85 E CB 3.042 32.867 29.700 0.208 0.000 1.199 85 E HN 0.366 nan 8.360 nan 0.000 0.422 86 L N 1.185 122.465 121.223 0.095 0.000 2.334 86 L HA 0.506 4.845 4.340 -0.001 0.000 0.270 86 L C 0.318 177.246 176.870 0.097 0.000 1.018 86 L CA -0.927 53.971 54.840 0.097 0.000 0.811 86 L CB 1.652 43.803 42.059 0.152 0.000 1.271 86 L HN 0.548 nan 8.230 nan 0.000 0.443 87 S N -1.650 114.106 115.700 0.094 0.000 2.654 87 S HA 0.228 4.698 4.470 -0.001 0.000 0.283 87 S C 0.197 174.848 174.600 0.085 0.000 1.180 87 S CA -0.763 57.485 58.200 0.079 0.000 1.021 87 S CB 1.675 64.915 63.200 0.067 0.000 1.018 87 S HN 0.575 nan 8.310 nan 0.000 0.532 88 D N 1.066 121.507 120.400 0.069 0.000 2.182 88 D HA -0.097 4.542 4.640 -0.001 0.000 0.201 88 D C 1.165 177.504 176.300 0.066 0.000 0.986 88 D CA 1.595 55.634 54.000 0.065 0.000 0.847 88 D CB -0.186 40.643 40.800 0.050 0.000 0.942 88 D HN 0.826 nan 8.370 nan 0.000 0.467 89 D N -0.415 120.022 120.400 0.062 0.000 2.363 89 D HA 0.130 4.770 4.640 -0.001 0.000 0.214 89 D C 0.324 176.666 176.300 0.070 0.000 1.093 89 D CA -0.243 53.789 54.000 0.054 0.000 0.837 89 D CB -0.379 40.443 40.800 0.037 0.000 0.948 89 D HN -0.010 nan 8.370 nan 0.000 0.507 90 A N 0.494 123.378 122.820 0.106 0.000 2.498 90 A HA 0.267 4.587 4.320 -0.001 0.000 0.239 90 A C 0.119 177.824 177.584 0.202 0.000 1.068 90 A CA 0.032 52.163 52.037 0.158 0.000 0.766 90 A CB 0.292 19.408 19.000 0.193 0.000 1.003 90 A HN 0.340 nan 8.150 nan 0.000 0.497 91 Q N 1.054 120.985 119.800 0.218 0.000 2.289 91 Q HA 0.659 4.999 4.340 -0.001 0.000 0.270 91 Q C -1.503 174.703 176.000 0.343 0.000 1.038 91 Q CA -0.604 55.301 55.803 0.170 0.000 0.812 91 Q CB 1.457 30.146 28.738 -0.082 0.000 1.300 91 Q HN 1.041 nan 8.270 nan 0.000 0.427 92 F N 0.967 121.049 119.950 0.220 0.000 2.877 92 F HA 0.673 5.199 4.527 -0.001 0.000 0.319 92 F C -1.949 174.089 175.800 0.397 0.000 1.174 92 F CA -0.940 57.244 58.000 0.307 0.000 0.903 92 F CB 1.163 40.312 39.000 0.249 0.000 1.357 92 F HN 0.604 nan 8.300 nan 0.000 0.472 93 N N 0.517 119.433 118.700 0.361 0.000 2.708 93 N HA 0.546 5.285 4.740 -0.001 0.000 0.257 93 N C -2.202 173.465 175.510 0.261 0.000 1.373 93 N CA -0.568 52.535 53.050 0.088 0.000 0.843 93 N CB 2.483 40.879 38.487 -0.153 0.000 1.503 93 N HN 0.831 nan 8.380 nan 0.000 0.504 94 I N 0.856 121.507 120.570 0.135 0.000 2.545 94 I HA 0.347 4.516 4.170 -0.001 0.000 0.292 94 I C -0.767 175.208 176.117 -0.237 0.000 1.040 94 I CA -0.829 60.462 61.300 -0.015 0.000 1.068 94 I CB 1.895 39.859 38.000 -0.060 0.000 1.251 94 I HN 0.468 nan 8.210 nan 0.000 0.424 95 N N 5.254 123.773 118.700 -0.302 0.000 2.392 95 N HA 0.511 5.250 4.740 -0.001 0.000 0.283 95 N C -1.452 173.841 175.510 -0.362 0.000 1.003 95 N CA -0.506 52.367 53.050 -0.295 0.000 0.892 95 N CB 1.499 39.855 38.487 -0.219 0.000 1.193 95 N HN 0.298 nan 8.380 nan 0.000 0.487 96 F N 1.668 121.615 119.950 -0.005 0.000 2.385 96 F HA 0.398 4.925 4.527 -0.000 0.000 0.360 96 F C -0.304 175.520 175.800 0.040 0.000 1.122 96 F CA -0.668 57.401 58.000 0.115 0.000 1.090 96 F CB 0.561 39.620 39.000 0.098 0.000 1.150 96 F HN 0.337 nan 8.300 nan 0.000 0.472 97 W N 2.408 123.912 121.300 0.339 0.000 2.496 97 W HA 0.636 5.295 4.660 -0.001 0.000 0.327 97 W C -0.048 176.724 176.519 0.422 0.000 1.086 97 W CA -0.333 57.214 57.345 0.337 0.000 1.222 97 W CB 1.789 31.447 29.460 0.330 0.000 1.304 97 W HN 0.521 nan 8.180 nan 0.000 0.547 98 S N 0.369 116.308 115.700 0.399 0.000 2.643 98 S HA 0.285 4.754 4.470 -0.001 0.000 0.270 98 S C -1.539 172.630 174.600 -0.718 0.000 1.166 98 S CA -1.057 57.024 58.200 -0.198 0.000 0.815 98 S CB 1.634 64.743 63.200 -0.151 0.000 1.139 98 S HN 0.329 nan 8.310 nan 0.000 0.472 99 D N 0.858 120.451 120.400 -1.345 0.000 2.338 99 D HA 0.240 4.879 4.640 -0.001 0.000 0.255 99 D C 1.096 177.141 176.300 -0.426 0.000 1.237 99 D CA 0.082 53.449 54.000 -1.056 0.000 0.883 99 D CB 1.478 41.759 40.800 -0.866 0.000 1.087 99 D HN 0.609 nan 8.370 nan 0.000 0.485 100 Q N 2.736 122.388 119.800 -0.246 0.000 2.152 100 Q HA -0.175 4.165 4.340 -0.001 0.000 0.206 100 Q C 0.297 176.233 176.000 -0.106 0.000 0.985 100 Q CA 1.762 57.489 55.803 -0.127 0.000 0.863 100 Q CB 0.119 28.822 28.738 -0.059 0.000 0.904 100 Q HN 0.439 nan 8.270 nan 0.000 0.422 101 D N -0.599 119.741 120.400 -0.101 0.000 2.358 101 D HA -0.004 4.636 4.640 -0.001 0.000 0.224 101 D C 0.949 177.205 176.300 -0.073 0.000 1.123 101 D CA -0.019 53.942 54.000 -0.065 0.000 0.833 101 D CB 0.180 40.961 40.800 -0.031 0.000 0.946 101 D HN 0.108 nan 8.370 nan 0.000 0.505 102 K N 1.051 121.379 120.400 -0.120 0.000 2.063 102 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 102 K C 1.843 178.405 176.600 -0.063 0.000 1.048 102 K CA 1.077 57.300 56.287 -0.106 0.000 0.928 102 K CB -0.180 32.222 32.500 -0.163 0.000 0.713 102 K HN 0.224 nan 8.250 nan 0.000 0.442 103 S N -0.666 114.996 115.700 -0.064 0.000 2.370 103 S HA -0.109 4.361 4.470 -0.001 0.000 0.226 103 S C 2.240 176.822 174.600 -0.030 0.000 1.033 103 S CA 1.381 59.555 58.200 -0.043 0.000 1.011 103 S CB -0.968 62.205 63.200 -0.044 0.000 0.852 103 S HN 0.376 nan 8.310 nan 0.000 0.457 104 G N 1.804 110.586 108.800 -0.029 0.000 2.422 104 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.218 104 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.218 104 G C 1.513 176.406 174.900 -0.011 0.000 1.140 104 G CA 0.608 45.697 45.100 -0.018 0.000 0.775 104 G HN 0.590 nan 8.290 nan 0.000 0.545 105 K N 0.187 120.579 120.400 -0.012 0.000 2.148 105 K HA 0.046 4.366 4.320 -0.001 0.000 0.204 105 K C 1.254 177.855 176.600 0.001 0.000 1.050 105 K CA 0.547 56.834 56.287 -0.001 0.000 0.942 105 K CB 0.047 32.548 32.500 0.003 0.000 0.724 105 K HN 0.210 nan 8.250 nan 0.000 0.446 106 K N 0.000 120.397 120.400 -0.005 0.000 2.780 106 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 106 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 106 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543