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 3mqc_1_C DATA FIRST_RESID 10 DATA SEQUENCE SEACRDGLRA VXECRNVTHL LQQELTEAQK GFQDVEAQAA TCNHTVXALX DATA SEQUENCE ASLDAEKAQG QKKVEELEGE ITTLNHKLQD ASAEVERLRR ENQVLSVRIA 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.600 174.600 0.000 0.000 1.055 10 S CA 0.000 58.200 58.200 0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 0.000 0.000 0.593 11 E N 1.167 121.367 120.200 0.000 0.000 2.208 11 E HA 0.207 4.557 4.350 0.000 0.000 0.193 11 E C 1.669 178.269 176.600 0.000 0.000 0.988 11 E CA 1.952 58.352 56.400 0.000 0.000 0.828 11 E CB -0.428 29.273 29.700 0.000 0.000 0.763 11 E HN 0.558 nan 8.360 nan 0.000 0.478 12 A N -0.021 122.799 122.820 0.000 0.000 1.877 12 A HA -0.196 4.124 4.320 0.000 0.000 0.216 12 A C 2.572 180.156 177.584 -0.000 0.000 1.186 12 A CA 1.389 53.426 52.037 -0.000 0.000 0.620 12 A CB -1.169 17.831 19.000 -0.000 0.000 0.822 12 A HN 0.485 nan 8.150 nan 0.000 0.443 13 C N -0.507 118.793 119.300 -0.000 0.000 2.401 13 C HA -0.157 4.303 4.460 0.000 0.000 0.276 13 C C 2.990 177.980 174.990 0.000 0.000 1.233 13 C CA 1.508 60.526 59.018 0.000 0.000 1.753 13 C CB -1.302 26.438 27.740 0.000 0.000 2.029 13 C HN 0.789 nan 8.230 nan 0.000 0.478 14 R N 0.726 121.226 120.500 0.001 0.000 2.081 14 R HA -0.135 4.205 4.340 0.000 0.000 0.235 14 R C 1.566 177.866 176.300 0.000 0.000 1.131 14 R CA 2.421 58.522 56.100 0.001 0.000 0.960 14 R CB -0.634 29.667 30.300 0.001 0.000 0.856 14 R HN 0.412 nan 8.270 nan 0.000 0.436 15 D N 0.297 120.697 120.400 -0.000 0.000 2.084 15 D HA -0.080 4.560 4.640 0.000 0.000 0.194 15 D C 1.967 178.267 176.300 -0.001 0.000 0.990 15 D CA 1.754 55.754 54.000 -0.001 0.000 0.826 15 D CB -0.772 40.028 40.800 -0.001 0.000 0.971 15 D HN 0.500 nan 8.370 nan 0.000 0.453 16 G N 1.137 109.936 108.800 -0.002 0.000 2.476 16 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 16 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 16 G C 1.561 176.459 174.900 -0.003 0.000 1.164 16 G CA 0.573 45.672 45.100 -0.002 0.000 0.768 16 G HN 0.158 nan 8.290 nan 0.000 0.560 17 L N 0.872 122.094 121.223 -0.001 0.000 1.989 17 L HA -0.059 4.281 4.340 0.000 0.000 0.211 17 L C 3.074 179.944 176.870 -0.001 0.000 1.071 17 L CA 1.773 56.613 54.840 -0.001 0.000 0.749 17 L CB -1.038 41.021 42.059 0.001 0.000 0.890 17 L HN 0.271 nan 8.230 nan 0.000 0.431 18 R N -1.006 119.493 120.500 -0.001 0.000 2.081 18 R HA -0.137 4.203 4.340 0.000 0.000 0.235 18 R C 2.200 178.499 176.300 -0.003 0.000 1.131 18 R CA 1.322 57.422 56.100 -0.000 0.000 0.960 18 R CB -0.747 29.553 30.300 0.001 0.000 0.856 18 R HN 0.419 nan 8.270 nan 0.000 0.436 19 A N 1.580 124.397 122.820 -0.004 0.000 1.873 19 A HA -0.111 4.209 4.320 0.000 0.000 0.218 19 A C 1.512 179.089 177.584 -0.011 0.000 1.193 19 A CA 1.252 53.285 52.037 -0.007 0.000 0.629 19 A CB -0.818 18.178 19.000 -0.006 0.000 0.826 19 A HN 0.086 nan 8.150 nan 0.000 0.447 23 C N 2.303 121.580 119.300 -0.038 0.000 2.401 23 C HA -0.114 4.346 4.460 0.000 0.000 0.276 23 C C 2.720 177.651 174.990 -0.098 0.000 1.233 23 C CA 1.624 60.609 59.018 -0.054 0.000 1.753 23 C CB -1.061 26.654 27.740 -0.042 0.000 2.029 23 C HN 0.357 nan 8.230 nan 0.000 0.478 24 R N 1.260 121.696 120.500 -0.106 0.000 2.082 24 R HA -0.147 4.193 4.340 0.000 0.000 0.234 24 R C 2.106 178.223 176.300 -0.304 0.000 1.136 24 R CA 1.972 57.956 56.100 -0.194 0.000 0.935 24 R CB -0.429 29.807 30.300 -0.107 0.000 0.842 24 R HN 0.559 nan 8.270 nan 0.000 0.430 25 N N 0.205 118.837 118.700 -0.114 0.000 2.094 25 N HA -0.168 4.572 4.740 0.000 0.000 0.191 25 N C 1.845 177.333 175.510 -0.037 0.000 1.023 25 N CA 1.366 54.410 53.050 -0.010 0.000 0.857 25 N CB -0.411 38.103 38.487 0.045 0.000 1.013 25 N HN 0.101 nan 8.380 nan 0.000 0.426 26 V N 1.548 121.427 119.914 -0.059 0.000 2.343 26 V HA -0.218 3.902 4.120 0.000 0.000 0.247 26 V C 2.679 178.742 176.094 -0.052 0.000 1.051 26 V CA 2.245 64.523 62.300 -0.036 0.000 1.036 26 V CB -1.001 30.803 31.823 -0.032 0.000 0.654 26 V HN 0.561 nan 8.190 nan 0.000 0.451 27 T N -2.814 111.666 114.554 -0.122 0.000 2.833 27 T HA -0.259 4.091 4.350 0.000 0.000 0.269 27 T C 1.772 176.438 174.700 -0.058 0.000 1.054 27 T CA 1.519 63.557 62.100 -0.103 0.000 1.135 27 T CB -0.534 68.250 68.868 -0.141 0.000 0.869 27 T HN 0.553 nan 8.240 nan 0.000 0.466 28 H N 1.042 120.115 119.070 0.004 0.000 2.289 28 H HA 0.001 4.557 4.556 -0.000 0.000 0.296 28 H C 2.306 177.636 175.328 0.004 0.000 1.091 28 H CA 1.586 57.636 56.048 0.004 0.000 1.274 28 H CB -0.867 28.896 29.762 0.003 0.000 1.364 28 H HN 0.270 nan 8.280 nan 0.000 0.490 29 L N 0.877 122.174 121.223 0.124 0.000 2.043 29 L HA -0.156 4.184 4.340 0.000 0.000 0.212 29 L C 2.442 179.339 176.870 0.044 0.000 1.075 29 L CA 1.201 56.081 54.840 0.066 0.000 0.752 29 L CB -1.088 40.997 42.059 0.043 0.000 0.891 29 L HN 0.169 nan 8.230 nan 0.000 0.432 30 L N -0.616 120.626 121.223 0.032 0.000 2.012 30 L HA -0.266 4.074 4.340 0.000 0.000 0.210 30 L C 2.541 179.431 176.870 0.034 0.000 1.073 30 L CA 1.997 56.851 54.840 0.023 0.000 0.748 30 L CB -0.893 41.172 42.059 0.010 0.000 0.891 30 L HN 0.441 nan 8.230 nan 0.000 0.431 31 Q N -1.174 118.656 119.800 0.050 0.000 2.167 31 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 31 Q C 2.235 178.262 176.000 0.045 0.000 0.970 31 Q CA 1.704 57.539 55.803 0.054 0.000 0.855 31 Q CB -0.003 28.783 28.738 0.080 0.000 0.911 31 Q HN 0.658 nan 8.270 nan 0.000 0.438 32 Q N -0.360 119.467 119.800 0.046 0.000 2.046 32 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 32 Q C 1.911 177.924 176.000 0.023 0.000 0.975 32 Q CA 1.081 56.903 55.803 0.030 0.000 0.836 32 Q CB -0.006 28.748 28.738 0.027 0.000 0.896 32 Q HN 0.340 nan 8.270 nan 0.000 0.428 33 E N 0.963 121.176 120.200 0.022 0.000 2.110 33 E HA -0.141 4.209 4.350 0.000 0.000 0.193 33 E C 2.173 178.782 176.600 0.016 0.000 0.988 33 E CA 0.752 57.160 56.400 0.013 0.000 0.804 33 E CB -0.170 29.537 29.700 0.011 0.000 0.745 33 E HN 0.366 nan 8.360 nan 0.000 0.458 34 L N 0.709 121.948 121.223 0.027 0.000 2.042 34 L HA -0.204 4.136 4.340 0.000 0.000 0.210 34 L C 2.560 179.454 176.870 0.040 0.000 1.076 34 L CA 1.473 56.336 54.840 0.038 0.000 0.749 34 L CB -0.696 41.389 42.059 0.042 0.000 0.893 34 L HN 0.122 nan 8.230 nan 0.000 0.432 35 T N -1.252 113.321 114.554 0.032 0.000 2.788 35 T HA -0.207 4.143 4.350 0.000 0.000 0.268 35 T C 1.767 176.478 174.700 0.019 0.000 1.044 35 T CA 1.344 63.462 62.100 0.029 0.000 1.139 35 T CB -0.086 68.796 68.868 0.023 0.000 0.867 35 T HN 0.208 nan 8.240 nan 0.000 0.454 36 E N 1.220 121.424 120.200 0.006 0.000 2.051 36 E HA 0.021 4.371 4.350 0.000 0.000 0.192 36 E C 2.350 178.931 176.600 -0.032 0.000 0.991 36 E CA 1.209 57.602 56.400 -0.013 0.000 0.799 36 E CB -0.678 29.012 29.700 -0.018 0.000 0.748 36 E HN 0.417 nan 8.360 nan 0.000 0.449 37 A N 0.671 123.474 122.820 -0.029 0.000 1.927 37 A HA -0.358 3.962 4.320 0.000 0.000 0.220 37 A C 2.215 179.797 177.584 -0.003 0.000 1.185 37 A CA 2.295 54.297 52.037 -0.059 0.000 0.639 37 A CB -0.786 18.217 19.000 0.007 0.000 0.820 37 A HN 0.427 nan 8.150 nan 0.000 0.451 38 Q N -0.176 119.671 119.800 0.078 0.000 2.046 38 Q HA -0.233 4.107 4.340 0.000 0.000 0.200 38 Q C 2.197 178.255 176.000 0.097 0.000 0.975 38 Q CA 2.002 57.891 55.803 0.143 0.000 0.836 38 Q CB -0.245 28.552 28.738 0.099 0.000 0.896 38 Q HN 0.727 nan 8.270 nan 0.000 0.428 39 K N -0.312 120.110 120.400 0.036 0.000 2.074 39 K HA -0.182 4.138 4.320 0.000 0.000 0.209 39 K C 1.926 178.520 176.600 -0.009 0.000 1.048 39 K CA 1.715 58.012 56.287 0.016 0.000 0.926 39 K CB -0.691 31.809 32.500 -0.000 0.000 0.713 39 K HN 0.328 nan 8.250 nan 0.000 0.444 40 G N 0.798 109.552 108.800 -0.077 0.000 2.553 40 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 40 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 40 G C 1.230 176.047 174.900 -0.139 0.000 1.195 40 G CA 1.111 46.109 45.100 -0.170 0.000 0.779 40 G HN 0.321 nan 8.290 nan 0.000 0.577 41 F N 0.948 120.900 119.950 0.003 0.000 2.161 41 F HA -0.038 4.489 4.527 0.000 0.000 0.300 41 F C 3.056 178.857 175.800 0.002 0.000 1.089 41 F CA 1.537 59.539 58.000 0.003 0.000 1.282 41 F CB -0.596 38.406 39.000 0.003 0.000 1.010 41 F HN 0.186 nan 8.300 nan 0.000 0.485 42 Q N 0.030 119.937 119.800 0.179 0.000 2.016 42 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 42 Q C 1.975 178.012 176.000 0.062 0.000 0.978 42 Q CA 1.688 57.552 55.803 0.101 0.000 0.833 42 Q CB -0.248 28.533 28.738 0.071 0.000 0.895 42 Q HN 0.263 nan 8.270 nan 0.000 0.427 43 D N -0.261 120.160 120.400 0.035 0.000 2.190 43 D HA -0.151 4.489 4.640 0.000 0.000 0.200 43 D C 1.871 178.185 176.300 0.024 0.000 0.992 43 D CA 0.918 54.928 54.000 0.016 0.000 0.854 43 D CB -0.077 40.721 40.800 -0.004 0.000 0.936 43 D HN 0.081 nan 8.370 nan 0.000 0.462 44 V N 0.821 120.757 119.914 0.038 0.000 2.270 44 V HA -0.216 3.904 4.120 0.000 0.000 0.245 44 V C 2.499 178.635 176.094 0.070 0.000 1.043 44 V CA 1.708 64.040 62.300 0.055 0.000 1.014 44 V CB -0.381 31.485 31.823 0.071 0.000 0.645 44 V HN 0.167 nan 8.190 nan 0.000 0.447 45 E N 0.047 120.301 120.200 0.089 0.000 2.070 45 E HA -0.295 4.056 4.350 0.000 0.000 0.197 45 E C 2.225 178.849 176.600 0.041 0.000 1.004 45 E CA 1.659 58.099 56.400 0.066 0.000 0.805 45 E CB -0.320 29.417 29.700 0.061 0.000 0.744 45 E HN 0.564 nan 8.360 nan 0.000 0.451 46 A N 0.672 123.510 122.820 0.031 0.000 1.869 46 A HA -0.359 3.961 4.320 0.000 0.000 0.218 46 A C 2.108 179.700 177.584 0.013 0.000 1.203 46 A CA 2.282 54.326 52.037 0.012 0.000 0.638 46 A CB -0.917 18.088 19.000 0.007 0.000 0.831 46 A HN 0.397 nan 8.150 nan 0.000 0.450 47 Q N -0.797 119.015 119.800 0.021 0.000 2.061 47 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 47 Q C 2.458 178.477 176.000 0.033 0.000 0.984 47 Q CA 1.590 57.407 55.803 0.022 0.000 0.846 47 Q CB -0.498 28.252 28.738 0.021 0.000 0.902 47 Q HN 0.707 nan 8.270 nan 0.000 0.421 48 A N 1.331 124.176 122.820 0.042 0.000 1.859 48 A HA -0.296 4.024 4.320 0.000 0.000 0.218 48 A C 2.354 179.978 177.584 0.066 0.000 1.209 48 A CA 2.188 54.256 52.037 0.051 0.000 0.639 48 A CB -1.384 17.648 19.000 0.054 0.000 0.835 48 A HN 0.454 nan 8.150 nan 0.000 0.450 49 A N -1.308 121.549 122.820 0.061 0.000 1.903 49 A HA -0.173 4.147 4.320 0.000 0.000 0.219 49 A C 2.331 179.964 177.584 0.082 0.000 1.191 49 A CA 2.764 54.847 52.037 0.078 0.000 0.638 49 A CB -1.581 17.412 19.000 -0.012 0.000 0.823 49 A HN 0.536 nan 8.150 nan 0.000 0.451 50 T N -0.853 113.717 114.554 0.027 0.000 2.569 50 T HA -0.264 4.086 4.350 0.000 0.000 0.263 50 T C 1.969 176.716 174.700 0.077 0.000 1.074 50 T CA 1.533 63.652 62.100 0.032 0.000 1.176 50 T CB -1.173 67.704 68.868 0.015 0.000 0.863 50 T HN 0.654 nan 8.240 nan 0.000 0.410 51 C N 2.250 121.585 119.300 0.060 0.000 2.367 51 C HA -0.212 4.248 4.460 0.000 0.000 0.276 51 C C 2.731 177.764 174.990 0.072 0.000 1.195 51 C CA 1.473 60.524 59.018 0.055 0.000 1.756 51 C CB -1.601 26.163 27.740 0.041 0.000 2.046 51 C HN 0.546 nan 8.230 nan 0.000 0.453 52 N N -0.089 118.665 118.700 0.090 0.000 2.049 52 N HA -0.198 4.542 4.740 0.000 0.000 0.198 52 N C 1.431 176.982 175.510 0.068 0.000 1.030 52 N CA 2.448 55.548 53.050 0.083 0.000 0.870 52 N CB -0.759 37.804 38.487 0.127 0.000 1.045 52 N HN 0.727 nan 8.380 nan 0.000 0.434 53 H N -0.628 118.445 119.070 0.006 0.000 2.428 53 H HA 0.070 4.626 4.556 -0.000 0.000 0.296 53 H C 1.942 177.273 175.328 0.004 0.000 1.062 53 H CA 1.510 57.561 56.048 0.005 0.000 1.350 53 H CB -0.403 29.362 29.762 0.005 0.000 1.403 53 H HN 0.238 nan 8.280 nan 0.000 0.533 54 T N 0.370 114.990 114.554 0.111 0.000 2.746 54 T HA -0.092 4.258 4.350 0.000 0.000 0.267 54 T C 1.332 176.049 174.700 0.029 0.000 1.039 54 T CA 0.792 62.926 62.100 0.057 0.000 1.142 54 T CB -0.389 68.506 68.868 0.045 0.000 0.866 54 T HN -0.005 nan 8.240 nan 0.000 0.444 61 S N 0.483 116.183 115.700 -0.000 0.000 2.383 61 S HA -0.130 4.340 4.470 0.000 0.000 0.229 61 S C 1.804 176.403 174.600 -0.000 0.000 1.030 61 S CA 1.712 59.912 58.200 0.001 0.000 1.002 61 S CB -0.361 62.840 63.200 0.002 0.000 0.829 61 S HN 0.469 nan 8.310 nan 0.000 0.467 62 L N 2.370 123.593 121.223 -0.001 0.000 1.955 62 L HA -0.148 4.192 4.340 0.000 0.000 0.213 62 L C 1.793 178.661 176.870 -0.002 0.000 1.072 62 L CA 1.954 56.793 54.840 -0.002 0.000 0.755 62 L CB -0.864 41.193 42.059 -0.003 0.000 0.888 62 L HN 0.102 nan 8.230 nan 0.000 0.432 63 D N -0.549 119.849 120.400 -0.003 0.000 2.158 63 D HA -0.199 4.441 4.640 0.000 0.000 0.197 63 D C 2.117 178.415 176.300 -0.002 0.000 0.995 63 D CA 1.453 55.451 54.000 -0.003 0.000 0.846 63 D CB -0.247 40.550 40.800 -0.005 0.000 0.941 63 D HN 0.493 nan 8.370 nan 0.000 0.456 64 A N 0.679 123.498 122.820 -0.002 0.000 1.841 64 A HA -0.198 4.122 4.320 0.000 0.000 0.214 64 A C 2.177 179.761 177.584 -0.001 0.000 1.195 64 A CA 1.851 53.887 52.037 -0.001 0.000 0.611 64 A CB -0.727 18.273 19.000 -0.000 0.000 0.835 64 A HN 0.141 nan 8.150 nan 0.000 0.443 65 E N 0.260 120.460 120.200 -0.001 0.000 2.086 65 E HA -0.225 4.125 4.350 0.000 0.000 0.200 65 E C 1.945 178.544 176.600 -0.001 0.000 1.012 65 E CA 2.100 58.499 56.400 -0.001 0.000 0.812 65 E CB -0.236 29.464 29.700 -0.001 0.000 0.743 65 E HN 0.626 nan 8.360 nan 0.000 0.453 66 K N -0.456 119.943 120.400 -0.002 0.000 2.057 66 K HA -0.104 4.216 4.320 0.000 0.000 0.207 66 K C 2.168 178.767 176.600 -0.002 0.000 1.049 66 K CA 1.162 57.447 56.287 -0.002 0.000 0.931 66 K CB -0.243 32.256 32.500 -0.002 0.000 0.714 66 K HN 0.205 nan 8.250 nan 0.000 0.440 67 A N 1.451 124.270 122.820 -0.002 0.000 1.902 67 A HA -0.272 4.048 4.320 0.000 0.000 0.217 67 A C 2.179 179.761 177.584 -0.002 0.000 1.181 67 A CA 1.733 53.769 52.037 -0.002 0.000 0.623 67 A CB -0.588 18.411 19.000 -0.002 0.000 0.818 67 A HN 0.417 nan 8.150 nan 0.000 0.443 68 Q N -0.548 119.251 119.800 -0.002 0.000 2.020 68 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 68 Q C 2.082 178.081 176.000 -0.002 0.000 0.982 68 Q CA 1.891 57.693 55.803 -0.002 0.000 0.838 68 Q CB -0.722 28.015 28.738 -0.001 0.000 0.899 68 Q HN 0.499 nan 8.270 nan 0.000 0.423 69 G N 0.943 109.742 108.800 -0.002 0.000 2.628 69 G HA2 -0.421 3.539 3.960 0.000 0.000 0.217 69 G HA3 -0.421 3.539 3.960 0.000 0.000 0.217 69 G C 1.286 176.184 174.900 -0.003 0.000 1.240 69 G CA 1.127 46.225 45.100 -0.003 0.000 0.792 69 G HN 0.538 nan 8.290 nan 0.000 0.593 70 Q N 0.150 119.948 119.800 -0.003 0.000 2.096 70 Q HA -0.257 4.083 4.340 0.000 0.000 0.208 70 Q C 2.537 178.535 176.000 -0.003 0.000 0.993 70 Q CA 2.288 58.089 55.803 -0.003 0.000 0.862 70 Q CB -0.214 28.522 28.738 -0.003 0.000 0.915 70 Q HN 0.606 nan 8.270 nan 0.000 0.416 71 K N 0.174 120.573 120.400 -0.003 0.000 2.025 71 K HA -0.205 4.115 4.320 0.000 0.000 0.207 71 K C 2.123 178.720 176.600 -0.004 0.000 1.049 71 K CA 1.589 57.874 56.287 -0.003 0.000 0.933 71 K CB -0.080 32.419 32.500 -0.002 0.000 0.714 71 K HN -0.089 nan 8.250 nan 0.000 0.438 72 K N 0.492 120.889 120.400 -0.004 0.000 2.097 72 K HA -0.081 4.239 4.320 0.000 0.000 0.206 72 K C 1.739 178.335 176.600 -0.006 0.000 1.049 72 K CA 1.358 57.642 56.287 -0.005 0.000 0.933 72 K CB -0.274 32.224 32.500 -0.004 0.000 0.717 72 K HN 0.046 nan 8.250 nan 0.000 0.442 73 V N 0.746 120.656 119.914 -0.006 0.000 2.427 73 V HA -0.188 3.932 4.120 0.000 0.000 0.248 73 V C 2.233 178.321 176.094 -0.009 0.000 1.051 73 V CA 2.015 64.311 62.300 -0.007 0.000 1.048 73 V CB -0.366 31.453 31.823 -0.006 0.000 0.666 73 V HN 0.448 nan 8.190 nan 0.000 0.456 74 E N 0.023 120.218 120.200 -0.008 0.000 2.023 74 E HA -0.287 4.063 4.350 0.000 0.000 0.196 74 E C 2.251 178.844 176.600 -0.010 0.000 1.003 74 E CA 1.746 58.141 56.400 -0.008 0.000 0.809 74 E CB -0.130 29.567 29.700 -0.006 0.000 0.755 74 E HN 0.625 nan 8.360 nan 0.000 0.449 75 E N -0.032 120.163 120.200 -0.008 0.000 2.114 75 E HA -0.245 4.105 4.350 0.000 0.000 0.199 75 E C 2.063 178.656 176.600 -0.012 0.000 1.008 75 E CA 1.433 57.827 56.400 -0.009 0.000 0.810 75 E CB -0.005 29.691 29.700 -0.007 0.000 0.739 75 E HN 0.270 nan 8.360 nan 0.000 0.456 76 L N -0.122 121.094 121.223 -0.013 0.000 2.034 76 L HA -0.103 4.237 4.340 0.000 0.000 0.203 76 L C 2.404 179.261 176.870 -0.022 0.000 1.074 76 L CA 1.027 55.858 54.840 -0.016 0.000 0.748 76 L CB -0.469 41.582 42.059 -0.013 0.000 0.905 76 L HN 0.114 nan 8.230 nan 0.000 0.439 77 E N 0.319 120.506 120.200 -0.022 0.000 2.219 77 E HA -0.207 4.143 4.350 0.000 0.000 0.198 77 E C 2.078 178.653 176.600 -0.041 0.000 0.998 77 E CA 0.978 57.361 56.400 -0.029 0.000 0.818 77 E CB -0.214 29.472 29.700 -0.023 0.000 0.741 77 E HN 0.559 nan 8.360 nan 0.000 0.477 78 G N 1.107 109.886 108.800 -0.035 0.000 2.459 78 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 78 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 78 G C 1.309 176.177 174.900 -0.054 0.000 1.183 78 G CA 0.753 45.829 45.100 -0.040 0.000 0.776 78 G HN 0.227 nan 8.290 nan 0.000 0.552 79 E N 0.005 120.181 120.200 -0.040 0.000 2.097 79 E HA -0.141 4.209 4.350 0.000 0.000 0.196 79 E C 2.585 179.151 176.600 -0.058 0.000 1.000 79 E CA 0.909 57.285 56.400 -0.040 0.000 0.804 79 E CB -0.195 29.489 29.700 -0.027 0.000 0.740 79 E HN 0.516 nan 8.360 nan 0.000 0.454 80 I N 1.024 121.558 120.570 -0.060 0.000 2.179 80 I HA -0.275 3.895 4.170 0.000 0.000 0.242 80 I C 2.816 178.864 176.117 -0.116 0.000 1.088 80 I CA 1.743 63.003 61.300 -0.067 0.000 1.357 80 I CB -0.546 37.423 38.000 -0.051 0.000 1.051 80 I HN 0.229 nan 8.210 nan 0.000 0.409 81 T N -2.904 111.552 114.554 -0.163 0.000 2.915 81 T HA -0.120 4.230 4.350 0.000 0.000 0.269 81 T C 1.784 176.184 174.700 -0.500 0.000 1.071 81 T CA 1.590 63.491 62.100 -0.332 0.000 1.132 81 T CB -0.710 67.969 68.868 -0.316 0.000 0.878 81 T HN 0.212 nan 8.240 nan 0.000 0.479 82 T N 2.175 116.578 114.554 -0.252 0.000 2.674 82 T HA 0.036 4.386 4.350 0.000 0.000 0.265 82 T C 1.768 176.422 174.700 -0.076 0.000 1.039 82 T CA 1.160 63.179 62.100 -0.134 0.000 1.150 82 T CB -0.478 68.359 68.868 -0.051 0.000 0.864 82 T HN 0.146 nan 8.240 nan 0.000 0.427 83 L N 1.758 122.939 121.223 -0.069 0.000 2.017 83 L HA -0.039 4.301 4.340 0.000 0.000 0.208 83 L C 2.394 179.252 176.870 -0.020 0.000 1.073 83 L CA 1.456 56.278 54.840 -0.030 0.000 0.745 83 L CB -0.888 41.154 42.059 -0.028 0.000 0.894 83 L HN 0.182 nan 8.230 nan 0.000 0.432 84 N N -0.804 117.861 118.700 -0.058 0.000 2.132 84 N HA -0.230 4.510 4.740 0.000 0.000 0.191 84 N C 1.858 177.418 175.510 0.083 0.000 1.015 84 N CA 1.620 54.660 53.050 -0.018 0.000 0.864 84 N CB -0.285 38.169 38.487 -0.055 0.000 1.006 84 N HN 0.595 nan 8.380 nan 0.000 0.430 85 H N 0.182 119.252 119.070 0.000 0.000 2.363 85 H HA 0.070 4.626 4.556 -0.000 0.000 0.301 85 H C 1.833 177.161 175.328 0.000 0.000 1.074 85 H CA 0.723 56.771 56.048 0.000 0.000 1.354 85 H CB 0.285 30.047 29.762 0.000 0.000 1.397 85 H HN 0.152 nan 8.280 nan 0.000 0.516 86 K N 0.570 121.045 120.400 0.125 0.000 2.148 86 K HA -0.116 4.204 4.320 0.000 0.000 0.204 86 K C 2.117 178.745 176.600 0.046 0.000 1.050 86 K CA 0.608 56.935 56.287 0.067 0.000 0.942 86 K CB -0.041 32.484 32.500 0.043 0.000 0.724 86 K HN 0.131 nan 8.250 nan 0.000 0.446 87 L N 1.364 122.614 121.223 0.045 0.000 2.005 87 L HA -0.213 4.127 4.340 0.000 0.000 0.207 87 L C 2.248 179.138 176.870 0.034 0.000 1.072 87 L CA 1.675 56.534 54.840 0.032 0.000 0.744 87 L CB -0.222 41.853 42.059 0.026 0.000 0.895 87 L HN 0.012 nan 8.230 nan 0.000 0.433 88 Q N 0.044 119.873 119.800 0.048 0.000 2.096 88 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 88 Q C 1.943 177.956 176.000 0.022 0.000 0.982 88 Q CA 1.979 57.804 55.803 0.036 0.000 0.850 88 Q CB -0.501 28.264 28.738 0.046 0.000 0.901 88 Q HN 0.583 nan 8.270 nan 0.000 0.422 89 D N -0.509 119.906 120.400 0.025 0.000 2.097 89 D HA -0.129 4.511 4.640 0.000 0.000 0.195 89 D C 1.666 177.973 176.300 0.012 0.000 0.989 89 D CA 1.426 55.434 54.000 0.014 0.000 0.827 89 D CB -0.289 40.520 40.800 0.016 0.000 0.966 89 D HN 0.277 nan 8.370 nan 0.000 0.456 90 A N 0.862 123.691 122.820 0.015 0.000 1.873 90 A HA -0.229 4.091 4.320 0.000 0.000 0.218 90 A C 2.365 179.955 177.584 0.009 0.000 1.193 90 A CA 2.530 54.574 52.037 0.012 0.000 0.629 90 A CB -1.002 18.006 19.000 0.012 0.000 0.826 90 A HN 0.247 nan 8.150 nan 0.000 0.447 91 S N -0.680 115.027 115.700 0.011 0.000 2.400 91 S HA -0.052 4.418 4.470 0.000 0.000 0.232 91 S C 2.046 176.649 174.600 0.007 0.000 1.025 91 S CA 1.600 59.805 58.200 0.009 0.000 0.993 91 S CB -0.471 62.736 63.200 0.011 0.000 0.808 91 S HN 0.833 nan 8.310 nan 0.000 0.478 92 A N 0.875 123.699 122.820 0.006 0.000 1.872 92 A HA -0.010 4.310 4.320 0.000 0.000 0.214 92 A C 1.977 179.562 177.584 0.002 0.000 1.187 92 A CA 1.793 53.832 52.037 0.003 0.000 0.614 92 A CB -0.933 18.067 19.000 0.000 0.000 0.826 92 A HN 0.630 nan 8.150 nan 0.000 0.442 93 E N -0.039 120.163 120.200 0.003 0.000 2.118 93 E HA -0.137 4.213 4.350 0.000 0.000 0.195 93 E C 1.760 178.361 176.600 0.003 0.000 0.992 93 E CA 1.563 57.965 56.400 0.003 0.000 0.804 93 E CB -0.376 29.326 29.700 0.003 0.000 0.741 93 E HN 0.225 nan 8.360 nan 0.000 0.458 94 V N 1.126 121.042 119.914 0.003 0.000 2.255 94 V HA -0.249 3.871 4.120 0.000 0.000 0.247 94 V C 2.369 178.464 176.094 0.002 0.000 1.051 94 V CA 2.159 64.461 62.300 0.003 0.000 1.018 94 V CB -0.556 31.270 31.823 0.004 0.000 0.641 94 V HN 0.322 nan 8.190 nan 0.000 0.445 95 E N -0.168 120.033 120.200 0.002 0.000 2.097 95 E HA -0.262 4.088 4.350 0.000 0.000 0.196 95 E C 2.336 178.937 176.600 0.001 0.000 1.000 95 E CA 1.550 57.950 56.400 0.002 0.000 0.804 95 E CB -0.345 29.355 29.700 0.002 0.000 0.740 95 E HN 0.503 nan 8.360 nan 0.000 0.454 96 R N 0.176 120.677 120.500 0.001 0.000 2.070 96 R HA -0.160 4.180 4.340 0.000 0.000 0.233 96 R C 2.394 178.694 176.300 0.000 0.000 1.137 96 R CA 1.155 57.255 56.100 0.000 0.000 0.945 96 R CB -0.254 30.046 30.300 -0.000 0.000 0.845 96 R HN 0.068 nan 8.270 nan 0.000 0.430 97 L N 1.155 122.379 121.223 0.001 0.000 2.046 97 L HA -0.123 4.217 4.340 0.000 0.000 0.208 97 L C 2.538 179.409 176.870 0.001 0.000 1.077 97 L CA 1.675 56.516 54.840 0.001 0.000 0.747 97 L CB -0.836 41.223 42.059 0.001 0.000 0.896 97 L HN 0.188 nan 8.230 nan 0.000 0.432 98 R N -1.100 119.401 120.500 0.001 0.000 2.091 98 R HA -0.169 4.171 4.340 0.000 0.000 0.238 98 R C 2.396 178.697 176.300 0.001 0.000 1.136 98 R CA 1.475 57.576 56.100 0.001 0.000 0.959 98 R CB -0.191 30.110 30.300 0.001 0.000 0.856 98 R HN 0.348 nan 8.270 nan 0.000 0.437 99 R N 0.153 120.653 120.500 0.001 0.000 2.075 99 R HA -0.176 4.164 4.340 0.000 0.000 0.230 99 R C 2.309 178.609 176.300 0.000 0.000 1.140 99 R CA 1.715 57.815 56.100 0.000 0.000 0.928 99 R CB -0.425 29.875 30.300 0.000 0.000 0.834 99 R HN 0.316 nan 8.270 nan 0.000 0.429 100 E N 0.711 120.912 120.200 0.000 0.000 2.086 100 E HA -0.297 4.053 4.350 0.000 0.000 0.205 100 E C 1.906 178.506 176.600 0.000 0.000 1.027 100 E CA 1.641 58.041 56.400 0.000 0.000 0.830 100 E CB -0.093 29.608 29.700 0.000 0.000 0.751 100 E HN 0.188 nan 8.360 nan 0.000 0.456 101 N N 0.406 119.107 118.700 0.000 0.000 2.061 101 N HA -0.252 4.488 4.740 0.000 0.000 0.193 101 N C 1.829 177.339 175.510 0.000 0.000 1.030 101 N CA 1.757 54.807 53.050 0.000 0.000 0.856 101 N CB -0.402 38.086 38.487 0.001 0.000 1.023 101 N HN 0.349 nan 8.380 nan 0.000 0.424 102 Q N 0.356 120.156 119.800 0.000 0.000 2.045 102 Q HA -0.132 4.208 4.340 0.000 0.000 0.206 102 Q C 1.985 177.985 176.000 0.000 0.000 0.991 102 Q CA 2.013 57.816 55.803 0.000 0.000 0.851 102 Q CB -0.132 28.606 28.738 0.000 0.000 0.911 102 Q HN 0.135 nan 8.270 nan 0.000 0.418 103 V N 1.220 121.134 119.914 0.000 0.000 2.252 103 V HA -0.335 3.785 4.120 0.000 0.000 0.249 103 V C 2.439 178.533 176.094 0.000 0.000 1.056 103 V CA 2.037 64.337 62.300 0.000 0.000 1.022 103 V CB -0.651 31.172 31.823 -0.000 0.000 0.641 103 V HN 0.450 nan 8.190 nan 0.000 0.445 104 L N 0.423 121.646 121.223 0.000 0.000 2.042 104 L HA -0.184 4.156 4.340 0.000 0.000 0.210 104 L C 2.655 179.525 176.870 0.000 0.000 1.076 104 L CA 2.067 56.907 54.840 0.000 0.000 0.749 104 L CB -0.946 41.114 42.059 0.000 0.000 0.893 104 L HN 0.510 nan 8.230 nan 0.000 0.432 105 S N -0.601 115.100 115.700 0.000 0.000 2.382 105 S HA -0.130 4.340 4.470 0.000 0.000 0.228 105 S C 1.989 176.589 174.600 0.000 0.000 1.027 105 S CA 1.054 59.254 58.200 0.000 0.000 0.991 105 S CB -0.741 62.460 63.200 0.000 0.000 0.823 105 S HN 0.174 nan 8.310 nan 0.000 0.469 106 V N 2.432 122.347 119.914 0.000 0.000 2.261 106 V HA -0.154 3.966 4.120 0.000 0.000 0.246 106 V C 2.853 178.947 176.094 0.000 0.000 1.047 106 V CA 1.719 64.019 62.300 0.000 0.000 1.015 106 V CB -0.665 31.158 31.823 0.000 0.000 0.642 106 V HN 0.425 nan 8.190 nan 0.000 0.446 107 R N -0.531 119.969 120.500 0.000 0.000 2.117 107 R HA -0.170 4.170 4.340 0.000 0.000 0.243 107 R C 2.179 178.479 176.300 0.000 0.000 1.143 107 R CA 1.768 57.868 56.100 0.000 0.000 0.968 107 R CB -0.497 29.803 30.300 0.000 0.000 0.863 107 R HN 0.493 nan 8.270 nan 0.000 0.444 108 I N 0.482 121.052 120.570 0.000 0.000 2.202 108 I HA -0.160 4.010 4.170 0.000 0.000 0.242 108 I C 1.558 177.675 176.117 0.000 0.000 1.091 108 I CA 0.557 61.857 61.300 0.000 0.000 1.368 108 I CB -0.421 37.579 38.000 0.000 0.000 1.058 108 I HN 0.097 nan 8.210 nan 0.000 0.410 109 A N 0.000 122.820 122.820 0.000 0.000 2.254 109 A HA 0.000 4.320 4.320 0.000 0.000 0.244 109 A CA 0.000 52.037 52.037 0.000 0.000 0.836 109 A CB 0.000 19.000 19.000 0.000 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486