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 2cql_1_A DATA FIRST_RESID -6 DATA SEQUENCE GSSGSSGMKT ILSNQTVDIP ENVDITLKGR TVIVKGPRGT LRRDFNHINV DATA SEQUENCE ELSLLGKKKK RLRVDKWWGN RKELATVRTI CSHVQNMIKG VTLGSGPSSG 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -6 G C 0.000 174.901 174.900 0.002 0.000 0.946 -6 G CA 0.000 45.101 45.100 0.001 0.000 0.502 -5 S N 0.803 116.504 115.700 0.002 0.000 2.558 -5 S HA 0.135 4.606 4.470 0.003 0.000 0.297 -5 S C -1.050 173.552 174.600 0.003 0.000 1.283 -5 S CA 0.933 59.135 58.200 0.002 0.000 1.044 -5 S CB 0.303 63.504 63.200 0.002 0.000 0.789 -5 S HN 0.309 8.620 8.310 0.002 0.000 0.500 -4 S N 1.490 117.192 115.700 0.004 0.000 2.562 -4 S HA 0.563 5.035 4.470 0.004 0.000 0.274 -4 S C -1.678 172.925 174.600 0.005 0.000 1.160 -4 S CA -0.357 57.845 58.200 0.004 0.000 0.933 -4 S CB 1.468 64.670 63.200 0.004 0.000 1.100 -4 S HN 0.370 8.683 8.310 0.004 0.000 0.468 -3 G N 3.286 112.089 108.800 0.005 0.000 2.716 -3 G HA2 0.508 4.473 3.960 0.008 0.000 0.299 -3 G HA3 0.508 4.471 3.960 0.006 0.000 0.299 -3 G C -2.373 172.530 174.900 0.006 0.000 1.450 -3 G CA -0.376 44.728 45.100 0.006 0.000 0.968 -3 G HN 0.318 8.611 8.290 0.005 0.000 0.566 -2 S N 0.620 116.324 115.700 0.007 0.000 2.566 -2 S HA 0.128 4.602 4.470 0.006 0.000 0.273 -2 S C -0.086 174.519 174.600 0.008 0.000 1.157 -2 S CA -0.206 57.998 58.200 0.007 0.000 0.938 -2 S CB 1.184 64.388 63.200 0.007 0.000 1.087 -2 S HN -0.058 8.257 8.310 0.009 0.000 0.474 -1 S N 5.205 120.909 115.700 0.006 0.000 2.549 -1 S HA 0.095 4.568 4.470 0.006 0.000 0.286 -1 S C -0.045 174.559 174.600 0.007 0.000 1.314 -1 S CA 0.482 58.685 58.200 0.006 0.000 1.062 -1 S CB 0.505 63.707 63.200 0.004 0.000 0.865 -1 S HN 0.219 8.532 8.310 0.005 0.000 0.498 0 G N 3.144 111.949 108.800 0.008 0.000 2.403 0 G HA2 0.016 3.981 3.960 0.008 0.000 0.223 0 G HA3 0.016 3.983 3.960 0.012 0.000 0.223 0 G C -2.410 172.499 174.900 0.015 0.000 1.287 0 G CA -0.739 44.367 45.100 0.010 0.000 0.982 0 G HN 0.444 8.739 8.290 0.008 0.000 0.471 1 M N -1.017 118.595 119.600 0.020 0.000 2.322 1 M HA 0.338 4.837 4.480 0.031 0.000 0.285 1 M C -1.745 174.578 176.300 0.039 0.000 1.119 1 M CA 0.323 55.641 55.300 0.029 0.000 0.953 1 M CB 2.931 35.547 32.600 0.027 0.000 1.701 1 M HN -0.036 8.266 8.290 0.020 0.000 0.479 2 K N 3.470 123.900 120.400 0.049 0.000 2.535 2 K HA 0.456 4.808 4.320 0.053 0.000 0.250 2 K C -0.601 176.046 176.600 0.080 0.000 0.948 2 K CA -0.012 56.308 56.287 0.054 0.000 0.796 2 K CB 3.028 35.551 32.500 0.038 0.000 1.216 2 K HN 0.517 8.798 8.250 0.052 0.000 0.432 3 T N 1.346 115.958 114.554 0.096 0.000 3.416 3 T HA -0.158 4.311 4.350 0.198 0.000 0.247 3 T C -0.078 174.679 174.700 0.094 0.000 0.973 3 T CA 0.191 62.377 62.100 0.144 0.000 1.166 3 T CB -0.538 68.428 68.868 0.164 0.000 1.040 3 T HN 0.393 8.683 8.240 0.082 0.000 0.746 4 I N 4.333 124.962 120.570 0.098 0.000 2.372 4 I HA -0.075 4.109 4.170 0.023 0.000 0.298 4 I C -0.885 175.257 176.117 0.042 0.000 1.137 4 I CA -1.802 59.531 61.300 0.054 0.000 1.314 4 I CB -2.174 35.858 38.000 0.054 0.000 1.444 4 I HN 0.198 8.454 8.210 0.120 0.026 0.541 5 L N 9.233 130.427 121.223 -0.048 0.000 2.638 5 L HA -0.137 4.070 4.340 -0.223 0.000 0.273 5 L C -0.572 176.251 176.870 -0.079 0.000 1.147 5 L CA 0.953 55.700 54.840 -0.156 0.000 0.941 5 L CB -0.639 41.266 42.059 -0.257 0.000 1.251 5 L HN -0.172 8.024 8.230 -0.058 0.000 0.479 6 S N 4.715 120.403 115.700 -0.021 0.000 2.680 6 S HA 0.238 4.695 4.470 -0.022 0.000 0.262 6 S C -1.663 172.962 174.600 0.041 0.000 1.138 6 S CA -0.664 57.539 58.200 0.006 0.000 1.072 6 S CB 1.178 64.392 63.200 0.024 0.000 1.097 6 S HN 0.069 8.393 8.310 0.024 0.000 0.468 7 N N 3.208 121.917 118.700 0.016 0.000 2.472 7 N HA 0.112 4.892 4.740 0.066 0.000 0.289 7 N C -1.558 173.960 175.510 0.014 0.000 1.156 7 N CA -0.857 52.214 53.050 0.034 0.000 0.940 7 N CB 1.911 40.413 38.487 0.025 0.000 1.200 7 N HN 0.009 8.381 8.380 -0.013 0.000 0.511 8 Q N 0.431 120.238 119.800 0.012 0.000 2.266 8 Q HA 0.318 4.659 4.340 0.001 0.000 0.261 8 Q C -1.309 174.688 176.000 -0.004 0.000 0.985 8 Q CA -0.708 55.096 55.803 0.001 0.000 0.873 8 Q CB 3.208 31.943 28.738 -0.004 0.000 1.306 8 Q HN 0.274 8.554 8.270 0.016 0.000 0.447 9 T N 0.804 115.355 114.554 -0.004 0.000 2.829 9 T HA 0.472 4.949 4.350 -0.005 -0.130 0.280 9 T C -0.706 173.993 174.700 -0.002 0.000 0.999 9 T CA -1.958 60.140 62.100 -0.004 0.000 0.983 9 T CB 1.651 70.516 68.868 -0.004 0.000 0.968 9 T HN 0.126 8.363 8.240 -0.004 0.000 0.446 10 V N 3.110 123.024 119.914 -0.000 0.000 2.581 10 V HA 0.226 4.348 4.120 0.003 0.000 0.303 10 V C -1.040 175.058 176.094 0.007 0.000 1.041 10 V CA -1.816 60.487 62.300 0.004 0.000 0.907 10 V CB 2.441 34.269 31.823 0.008 0.000 0.994 10 V HN 0.808 8.891 8.190 -0.001 0.107 0.442 11 D N 4.460 124.865 120.400 0.008 0.000 2.248 11 D HA 0.117 4.762 4.640 0.008 0.000 0.246 11 D C -1.303 175.004 176.300 0.012 0.000 1.027 11 D CA -0.553 53.452 54.000 0.009 0.000 0.853 11 D CB 2.027 42.830 40.800 0.006 0.000 1.243 11 D HN 0.105 8.480 8.370 0.008 0.000 0.462 12 I N 2.346 122.923 120.570 0.012 0.000 2.582 12 I HA 0.396 4.576 4.170 0.016 0.000 0.292 12 I C -2.221 173.903 176.117 0.012 0.000 1.066 12 I CA -3.498 57.811 61.300 0.014 0.000 1.053 12 I CB 3.361 41.372 38.000 0.017 0.000 1.241 12 I HN -0.338 7.878 8.210 0.010 0.000 0.421 13 P HA 0.132 4.557 4.420 0.009 0.000 0.296 13 P C -1.031 176.275 177.300 0.010 0.000 1.295 13 P CA -0.372 62.734 63.100 0.010 0.000 0.754 13 P CB 0.923 32.629 31.700 0.010 0.000 1.311 14 E N -4.518 115.687 120.200 0.008 0.000 2.413 14 E HA -0.090 4.265 4.350 0.008 0.000 0.203 14 E C 0.255 176.860 176.600 0.008 0.000 0.957 14 E CA 0.971 57.376 56.400 0.008 0.000 0.950 14 E CB -0.052 29.652 29.700 0.006 0.000 0.957 14 E HN -0.052 8.312 8.360 0.008 0.000 0.497 15 N N -0.728 117.977 118.700 0.008 0.000 2.449 15 N HA 0.022 4.766 4.740 0.007 0.000 0.191 15 N C -2.205 173.311 175.510 0.010 0.000 1.161 15 N CA 0.084 53.139 53.050 0.008 0.000 0.863 15 N CB 0.213 38.705 38.487 0.008 0.000 0.980 15 N HN -0.015 8.370 8.380 0.008 0.000 0.458 16 V N -2.501 117.420 119.914 0.011 0.000 2.709 16 V HA 0.283 4.514 4.120 0.013 -0.103 0.308 16 V C -1.311 174.791 176.094 0.014 0.000 1.062 16 V CA -2.378 59.930 62.300 0.013 0.000 0.901 16 V CB 2.941 34.774 31.823 0.016 0.000 1.003 16 V HN -0.733 7.357 8.190 0.011 0.106 0.425 17 D N 6.642 127.050 120.400 0.014 0.000 2.308 17 D HA 0.267 4.916 4.640 0.014 0.000 0.242 17 D C -1.629 174.681 176.300 0.018 0.000 1.059 17 D CA -0.757 53.252 54.000 0.014 0.000 0.830 17 D CB 2.917 43.724 40.800 0.012 0.000 1.161 17 D HN 0.434 8.813 8.370 0.014 0.000 0.494 18 I N 3.753 124.335 120.570 0.020 0.000 2.436 18 I HA 0.488 4.837 4.170 0.027 -0.162 0.289 18 I C -0.389 175.742 176.117 0.025 0.000 1.010 18 I CA -1.532 59.784 61.300 0.026 0.000 1.098 18 I CB 2.900 40.919 38.000 0.032 0.000 1.266 18 I HN 0.404 8.625 8.210 0.019 0.000 0.434 19 T N 8.799 123.368 114.554 0.025 0.000 2.758 19 T HA 0.324 4.687 4.350 0.021 0.000 0.285 19 T C -1.607 173.112 174.700 0.031 0.000 0.981 19 T CA -0.484 61.630 62.100 0.023 0.000 0.965 19 T CB 0.910 69.788 68.868 0.017 0.000 0.927 19 T HN 0.459 8.614 8.240 0.026 0.101 0.448 20 L N 6.447 127.688 121.223 0.030 0.000 2.272 20 L HA 0.438 4.943 4.340 0.050 -0.135 0.289 20 L C -0.197 176.692 176.870 0.031 0.000 1.032 20 L CA -0.760 54.102 54.840 0.038 0.000 0.810 20 L CB 0.837 42.917 42.059 0.035 0.000 1.205 20 L HN 0.614 8.859 8.230 0.025 0.000 0.422 21 K N 4.884 125.306 120.400 0.036 0.000 2.616 21 K HA 0.246 4.579 4.320 0.023 0.000 0.241 21 K C 0.295 176.916 176.600 0.034 0.000 0.961 21 K CA -0.774 55.529 56.287 0.028 0.000 0.942 21 K CB 1.314 33.826 32.500 0.021 0.000 1.153 21 K HN 0.196 8.474 8.250 0.047 0.000 0.452 22 G N 6.156 114.973 108.800 0.029 0.000 2.815 22 G HA2 -0.432 3.541 3.960 0.021 0.000 0.326 22 G HA3 -0.432 3.545 3.960 0.028 0.000 0.326 22 G C 0.225 175.152 174.900 0.045 0.000 1.191 22 G CA 2.042 47.159 45.100 0.029 0.000 0.965 22 G HN 0.578 8.882 8.290 0.024 0.000 0.564 23 R N 3.436 123.974 120.500 0.064 0.000 2.577 23 R HA 0.360 4.763 4.340 0.105 0.000 0.344 23 R C -1.503 174.902 176.300 0.174 0.000 1.037 23 R CA -1.253 54.913 56.100 0.111 0.000 1.102 23 R CB 1.463 31.823 30.300 0.100 0.000 1.313 23 R HN 0.069 8.372 8.270 0.054 0.000 0.561 24 T N 2.613 117.237 114.554 0.115 0.000 2.792 24 T HA 0.480 4.990 4.350 0.078 -0.113 0.280 24 T C -1.808 172.956 174.700 0.107 0.000 0.990 24 T CA -0.076 62.075 62.100 0.085 0.000 0.960 24 T CB 2.089 70.967 68.868 0.017 0.000 0.939 24 T HN -0.070 8.038 8.240 0.083 0.182 0.439 25 V N 8.180 128.180 119.914 0.144 0.000 2.347 25 V HA 0.169 4.358 4.120 0.116 0.000 0.280 25 V C -1.778 174.361 176.094 0.074 0.000 1.021 25 V CA -0.485 61.903 62.300 0.146 0.000 0.847 25 V CB 0.666 32.648 31.823 0.265 0.000 0.990 25 V HN 0.883 9.149 8.190 0.128 0.000 0.444 26 I N 8.667 129.267 120.570 0.051 0.000 2.377 26 I HA 0.184 4.365 4.170 0.017 0.000 0.293 26 I C -1.270 174.867 176.117 0.033 0.000 0.987 26 I CA -0.756 60.561 61.300 0.028 0.000 1.185 26 I CB 1.649 39.659 38.000 0.016 0.000 1.341 26 I HN 0.525 8.767 8.210 0.054 0.000 0.455 27 V N 7.285 127.216 119.914 0.029 0.000 2.540 27 V HA 0.308 4.446 4.120 0.031 0.000 0.302 27 V C -1.924 174.182 176.094 0.020 0.000 1.035 27 V CA -1.296 61.022 62.300 0.030 0.000 0.873 27 V CB 2.645 34.491 31.823 0.039 0.000 0.992 27 V HN 0.988 9.087 8.190 0.022 0.104 0.428 28 K N 6.596 127.007 120.400 0.018 0.000 2.376 28 K HA 0.441 4.768 4.320 0.011 0.000 0.257 28 K C -1.657 174.951 176.600 0.014 0.000 0.939 28 K CA -1.358 54.937 56.287 0.013 0.000 0.809 28 K CB 3.931 36.438 32.500 0.011 0.000 1.121 28 K HN 0.871 9.035 8.250 0.020 0.098 0.425 29 G N 2.343 111.150 108.800 0.012 0.000 2.642 29 G HA2 0.553 4.520 3.960 0.012 0.000 0.293 29 G HA3 0.553 4.662 3.960 0.013 -0.141 0.293 29 G C -2.132 172.774 174.900 0.009 0.000 1.341 29 G CA -1.749 43.358 45.100 0.012 0.000 0.916 29 G HN 0.518 8.815 8.290 0.011 0.000 0.474 30 P HA 0.058 4.482 4.420 0.006 0.000 0.239 30 P C -0.584 176.719 177.300 0.007 0.000 1.184 30 P CA 1.247 64.352 63.100 0.007 0.000 0.760 30 P CB 0.285 31.989 31.700 0.007 0.000 0.884 31 R N -4.160 116.344 120.500 0.008 0.000 2.446 31 R HA 0.312 4.655 4.340 0.006 0.000 0.254 31 R C 0.000 176.304 176.300 0.007 0.000 0.918 31 R CA -0.505 55.599 56.100 0.007 0.000 1.069 31 R CB 2.036 32.341 30.300 0.009 0.000 1.194 31 R HN 0.083 8.250 8.270 0.009 0.108 0.534 32 G N -1.518 107.286 108.800 0.007 0.000 2.337 32 G HA2 -0.043 3.920 3.960 0.004 0.000 0.298 32 G HA3 -0.043 3.921 3.960 0.006 0.000 0.298 32 G C -3.042 171.862 174.900 0.006 0.000 1.335 32 G CA 0.278 45.381 45.100 0.006 0.000 0.875 32 G HN -0.570 7.598 8.290 0.008 0.127 0.579 33 T N 1.927 116.483 114.554 0.004 0.000 2.840 33 T HA 0.534 5.003 4.350 0.007 -0.114 0.287 33 T C -0.902 173.799 174.700 0.001 0.000 0.991 33 T CA -0.383 61.719 62.100 0.004 0.000 0.964 33 T CB 1.428 70.296 68.868 0.001 0.000 0.954 33 T HN 0.032 8.273 8.240 0.002 0.000 0.438 34 L N 6.058 127.283 121.223 0.005 0.000 2.386 34 L HA 0.481 4.815 4.340 -0.010 0.000 0.271 34 L C -2.106 174.763 176.870 -0.002 0.000 0.993 34 L CA -0.778 54.061 54.840 -0.000 0.000 0.819 34 L CB 3.151 45.216 42.059 0.010 0.000 1.294 34 L HN 0.856 9.092 8.230 0.010 0.000 0.414 35 R N -0.167 120.319 120.500 -0.024 0.000 2.771 35 R HA 0.829 5.290 4.340 -0.009 -0.127 0.274 35 R C -1.537 174.707 176.300 -0.094 0.000 0.987 35 R CA -1.741 54.337 56.100 -0.036 0.000 0.908 35 R CB 3.626 33.905 30.300 -0.035 0.000 1.213 35 R HN 0.202 8.451 8.270 -0.035 0.000 0.468 36 R N 0.461 120.878 120.500 -0.138 0.000 2.673 36 R HA 0.337 4.480 4.340 -0.329 0.000 0.281 36 R C -2.529 173.467 176.300 -0.507 0.000 0.991 36 R CA -0.956 54.930 56.100 -0.357 0.000 0.896 36 R CB 4.243 34.291 30.300 -0.421 0.000 1.201 36 R HN 0.947 9.063 8.270 -0.074 0.110 0.457 37 D N 2.660 122.705 120.400 -0.592 0.000 2.308 37 D HA 0.200 4.675 4.640 -0.275 0.000 0.242 37 D C -0.748 175.257 176.300 -0.490 0.000 1.059 37 D CA -0.459 53.296 54.000 -0.409 0.000 0.830 37 D CB 1.472 42.163 40.800 -0.182 0.000 1.161 37 D HN 0.178 8.220 8.370 -0.547 0.000 0.494 38 F N 5.529 125.544 119.950 0.109 0.000 2.908 38 F HA 0.343 5.016 4.527 0.244 0.000 0.328 38 F C -0.911 174.912 175.800 0.040 0.000 1.211 38 F CA -1.619 56.444 58.000 0.104 0.000 1.291 38 F CB -0.901 38.113 39.000 0.023 0.000 0.962 38 F HN 0.104 8.441 8.300 0.062 0.000 0.505 39 N N 1.591 120.433 118.700 0.237 0.000 2.092 39 N HA -0.295 4.508 4.740 0.105 0.000 0.189 39 N C 0.866 176.452 175.510 0.126 0.000 1.040 39 N CA 2.572 55.713 53.050 0.151 0.000 0.845 39 N CB 0.756 39.313 38.487 0.118 0.000 1.017 39 N HN -0.588 8.126 8.380 0.234 -0.193 0.426 40 H N -2.679 116.419 119.070 0.047 0.000 2.478 40 H HA -0.273 4.306 4.556 0.039 0.000 0.294 40 H C -0.119 175.257 175.328 0.079 0.000 1.125 40 H CA 1.923 58.000 56.048 0.049 0.000 1.225 40 H CB -0.550 29.231 29.762 0.032 0.000 1.360 40 H HN -0.053 8.550 8.280 0.539 0.000 0.519 41 I N -0.234 120.057 120.570 -0.465 0.000 2.377 41 I HA -0.027 4.053 4.170 -0.151 0.000 0.293 41 I C -1.089 174.996 176.117 -0.054 0.000 0.987 41 I CA -1.034 60.106 61.300 -0.266 0.000 1.185 41 I CB 1.150 38.944 38.000 -0.344 0.000 1.341 41 I HN -0.709 7.116 8.210 -0.548 0.056 0.455 42 N N 8.250 126.989 118.700 0.065 0.000 2.469 42 N HA 0.116 4.844 4.740 -0.020 0.000 0.239 42 N C -1.463 173.990 175.510 -0.095 0.000 1.053 42 N CA -0.645 52.435 53.050 0.051 0.000 0.937 42 N CB -0.392 38.215 38.487 0.200 0.000 1.163 42 N HN 0.332 8.790 8.380 0.130 0.000 0.509 43 V N -1.273 118.502 119.914 -0.232 0.000 3.105 43 V HA 0.726 4.437 4.120 -0.682 0.000 0.311 43 V C -1.215 174.657 176.094 -0.372 0.000 1.287 43 V CA -3.025 59.041 62.300 -0.389 0.000 1.066 43 V CB 2.794 34.485 31.823 -0.221 0.000 1.105 43 V HN -0.376 7.721 8.190 -0.155 0.000 0.462 44 E N -0.454 119.544 120.200 -0.337 0.000 2.199 44 E HA 0.350 4.586 4.350 -0.190 0.000 0.269 44 E C -1.838 174.706 176.600 -0.093 0.000 0.899 44 E CA -2.159 54.121 56.400 -0.200 0.000 0.772 44 E CB 2.231 31.838 29.700 -0.155 0.000 1.155 44 E HN -0.105 7.955 8.360 -0.345 0.093 0.408 45 L N 1.596 122.787 121.223 -0.053 0.000 2.415 45 L HA 0.636 5.088 4.340 -0.029 -0.129 0.256 45 L C -0.483 176.384 176.870 -0.006 0.000 1.010 45 L CA -1.046 53.776 54.840 -0.030 0.000 0.826 45 L CB 3.828 45.865 42.059 -0.036 0.000 1.405 45 L HN 0.273 8.472 8.230 -0.052 0.000 0.410 46 S N -0.463 115.237 115.700 -0.001 0.000 2.537 46 S HA 0.293 4.766 4.470 0.004 0.000 0.270 46 S C -2.532 172.070 174.600 0.003 0.000 1.142 46 S CA -0.130 58.073 58.200 0.004 0.000 0.870 46 S CB 2.967 66.171 63.200 0.007 0.000 1.112 46 S HN 0.309 8.616 8.310 -0.006 0.000 0.466 47 L N 3.882 125.108 121.223 0.005 0.000 2.264 47 L HA 0.119 4.463 4.340 0.007 0.000 0.289 47 L C -1.347 175.524 176.870 0.003 0.000 1.044 47 L CA -0.388 54.456 54.840 0.006 0.000 0.807 47 L CB 0.916 42.980 42.059 0.008 0.000 1.192 47 L HN 0.175 8.408 8.230 0.005 0.000 0.425 48 L N 5.771 126.996 121.223 0.003 0.000 2.365 48 L HA 0.433 4.773 4.340 -0.000 0.000 0.273 48 L C -1.234 175.637 176.870 0.002 0.000 1.000 48 L CA -0.808 54.033 54.840 0.001 0.000 0.819 48 L CB 2.471 44.529 42.059 -0.001 0.000 1.284 48 L HN 0.175 8.408 8.230 0.005 0.000 0.418 49 G N 0.324 109.124 108.800 0.001 0.000 5.102 49 G HA2 0.063 4.269 3.960 0.003 0.000 0.212 49 G HA3 0.063 4.025 3.960 0.003 0.000 0.212 49 G C -0.414 174.486 174.900 0.000 0.000 0.832 49 G CA 0.325 45.426 45.100 0.002 0.000 0.718 49 G HN 0.252 8.541 8.290 -0.000 0.000 0.506 50 K N -1.136 119.264 120.400 -0.001 0.000 2.063 50 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 50 K C 0.592 177.192 176.600 -0.001 0.000 1.048 50 K CA 1.834 58.120 56.287 -0.002 0.000 0.928 50 K CB 0.103 32.600 32.500 -0.004 0.000 0.713 50 K HN -0.027 8.222 8.250 -0.001 0.000 0.442 51 K N -3.272 117.128 120.400 -0.000 0.000 2.485 51 K HA 0.037 4.357 4.320 0.000 0.000 0.200 51 K C -0.627 175.974 176.600 0.002 0.000 1.344 51 K CA 0.388 56.676 56.287 0.001 0.000 0.948 51 K CB 1.126 33.627 32.500 0.000 0.000 1.454 51 K HN -0.455 7.787 8.250 0.000 0.008 0.502 52 K N -0.795 119.607 120.400 0.003 0.000 2.466 52 K HA 0.117 4.439 4.320 0.004 0.000 0.260 52 K C -2.007 174.596 176.600 0.005 0.000 1.011 52 K CA -1.759 54.531 56.287 0.004 0.000 0.871 52 K CB 2.778 35.280 32.500 0.005 0.000 1.404 52 K HN -0.731 7.521 8.250 0.002 0.000 0.450 53 K N 2.289 122.693 120.400 0.007 0.000 2.160 53 K HA -0.267 4.058 4.320 0.009 0.000 0.263 53 K C -0.348 176.258 176.600 0.010 0.000 1.120 53 K CA 0.552 56.844 56.287 0.009 0.000 1.115 53 K CB -1.561 30.946 32.500 0.012 0.000 0.971 53 K HN 0.239 8.494 8.250 0.008 0.000 0.400 54 R N 3.945 124.450 120.500 0.008 0.000 2.664 54 R HA 0.258 4.718 4.340 0.009 -0.114 0.286 54 R C -1.811 174.494 176.300 0.008 0.000 0.967 54 R CA -1.526 54.578 56.100 0.008 0.000 0.933 54 R CB 3.073 33.375 30.300 0.004 0.000 1.146 54 R HN 0.266 8.540 8.270 0.007 0.000 0.468 55 L N 1.625 122.853 121.223 0.008 0.000 2.341 55 L HA 0.400 4.744 4.340 0.008 0.000 0.278 55 L C -2.097 174.772 176.870 -0.001 0.000 1.005 55 L CA -1.159 53.685 54.840 0.007 0.000 0.818 55 L CB 3.651 45.718 42.059 0.013 0.000 1.259 55 L HN 0.137 8.270 8.230 0.009 0.102 0.418 56 R N 6.400 126.897 120.500 -0.004 0.000 2.229 56 R HA 0.609 5.130 4.340 -0.007 -0.185 0.332 56 R C -1.593 174.697 176.300 -0.017 0.000 0.989 56 R CA -1.534 54.562 56.100 -0.007 0.000 0.842 56 R CB 1.775 32.074 30.300 -0.002 0.000 1.119 56 R HN 0.601 8.870 8.270 -0.001 0.000 0.456 57 V N 8.706 128.605 119.914 -0.025 0.000 2.394 57 V HA 0.143 4.222 4.120 -0.069 0.000 0.282 57 V C -1.718 174.365 176.094 -0.019 0.000 1.031 57 V CA 0.134 62.404 62.300 -0.050 0.000 0.881 57 V CB 1.388 33.163 31.823 -0.081 0.000 0.982 57 V HN 0.568 8.747 8.190 -0.019 0.000 0.451 58 D N 6.648 127.036 120.400 -0.022 0.000 2.601 58 D HA 0.473 5.161 4.640 0.079 0.000 0.230 58 D C -1.450 174.810 176.300 -0.066 0.000 1.106 58 D CA -1.527 52.496 54.000 0.039 0.000 0.873 58 D CB 4.450 45.341 40.800 0.152 0.000 1.515 58 D HN 0.561 8.896 8.370 -0.058 0.000 0.468 59 K N -2.269 118.090 120.400 -0.068 0.000 2.495 59 K HA 0.291 4.403 4.320 -0.347 0.000 0.268 59 K C -1.387 174.989 176.600 -0.373 0.000 1.008 59 K CA -1.714 54.448 56.287 -0.209 0.000 0.882 59 K CB 2.263 34.744 32.500 -0.032 0.000 1.443 59 K HN -0.089 8.205 8.250 0.075 0.000 0.447 60 W N -0.126 120.952 121.300 -0.370 0.000 2.707 60 W HA -0.240 3.979 4.660 -0.735 0.000 0.377 60 W C 0.133 176.493 176.519 -0.264 0.000 1.191 60 W CA 0.082 57.160 57.345 -0.444 0.000 1.218 60 W CB -0.619 28.694 29.460 -0.247 0.000 1.291 60 W HN 0.157 8.186 8.180 -0.252 0.000 0.593 61 W N 1.728 123.106 121.300 0.130 0.000 2.489 61 W HA -0.214 4.485 4.660 0.064 0.000 0.327 61 W C 0.278 176.859 176.519 0.102 0.000 1.436 61 W CA -0.798 56.596 57.345 0.082 0.000 1.315 61 W CB -0.955 28.527 29.460 0.036 0.000 1.373 61 W HN -0.188 7.283 8.180 -1.182 0.000 0.557 62 G N 3.384 112.338 108.800 0.257 0.000 3.091 62 G HA2 -0.112 4.061 3.960 0.168 0.000 0.137 62 G HA3 -0.112 3.934 3.960 0.143 0.000 0.137 62 G C -1.411 173.556 174.900 0.112 0.000 1.180 62 G CA 0.315 45.515 45.100 0.166 0.000 1.466 62 G HN 0.159 8.596 8.290 0.244 0.000 0.704 63 N N 1.459 120.207 118.700 0.080 0.000 2.290 63 N HA -0.030 4.740 4.740 0.050 0.000 0.269 63 N C 1.249 176.795 175.510 0.059 0.000 1.295 63 N CA 0.115 53.198 53.050 0.055 0.000 0.932 63 N CB 0.348 38.855 38.487 0.033 0.000 1.128 63 N HN 0.089 8.514 8.380 0.075 0.000 0.532 64 R N -1.472 119.053 120.500 0.042 0.000 2.346 64 R HA -0.057 4.311 4.340 0.047 0.000 0.225 64 R C 1.323 177.645 176.300 0.037 0.000 0.987 64 R CA 1.258 57.381 56.100 0.039 0.000 1.106 64 R CB -0.501 29.815 30.300 0.028 0.000 1.090 64 R HN 0.477 8.767 8.270 0.034 0.000 0.502 65 K N 1.233 121.658 120.400 0.041 0.000 2.147 65 K HA -0.323 4.013 4.320 0.027 0.000 0.205 65 K C 0.960 177.586 176.600 0.043 0.000 1.049 65 K CA 2.623 58.932 56.287 0.037 0.000 0.936 65 K CB -0.752 31.769 32.500 0.035 0.000 0.722 65 K HN -0.135 8.013 8.250 0.047 0.130 0.446 66 E N -1.054 119.181 120.200 0.058 0.000 2.267 66 E HA -0.338 4.044 4.350 0.053 0.000 0.197 66 E C 1.932 178.553 176.600 0.035 0.000 0.998 66 E CA 2.461 58.895 56.400 0.056 0.000 0.830 66 E CB -0.701 29.047 29.700 0.080 0.000 0.751 66 E HN -0.433 7.947 8.360 0.069 0.021 0.491 67 L N 0.147 121.388 121.223 0.030 0.000 1.994 67 L HA -0.286 4.064 4.340 0.017 0.000 0.208 67 L C 1.346 178.223 176.870 0.011 0.000 1.071 67 L CA 3.353 58.205 54.840 0.019 0.000 0.745 67 L CB -0.354 41.716 42.059 0.017 0.000 0.892 67 L HN -0.438 7.652 8.230 0.035 0.162 0.431 68 A N -2.720 120.109 122.820 0.014 0.000 1.929 68 A HA -0.254 4.069 4.320 0.004 0.000 0.216 68 A C 1.966 179.556 177.584 0.010 0.000 1.176 68 A CA 3.139 55.182 52.037 0.010 0.000 0.628 68 A CB -0.793 18.216 19.000 0.015 0.000 0.816 68 A HN -0.448 7.714 8.150 0.019 0.000 0.444 69 T N 0.648 115.212 114.554 0.018 0.000 2.821 69 T HA -0.298 4.069 4.350 0.027 0.000 0.267 69 T C 2.110 176.806 174.700 -0.007 0.000 1.046 69 T CA 4.883 66.993 62.100 0.016 0.000 1.139 69 T CB -0.155 68.727 68.868 0.024 0.000 0.871 69 T HN -0.368 7.885 8.240 0.023 0.000 0.454 70 V N 1.876 121.785 119.914 -0.008 0.000 2.358 70 V HA -0.437 3.660 4.120 -0.037 0.000 0.246 70 V C 1.708 177.786 176.094 -0.027 0.000 1.047 70 V CA 4.245 66.533 62.300 -0.021 0.000 1.035 70 V CB -0.380 31.439 31.823 -0.007 0.000 0.658 70 V HN 0.413 8.489 8.190 0.004 0.116 0.452 71 R N -1.130 119.356 120.500 -0.023 0.000 2.096 71 R HA -0.297 4.023 4.340 -0.033 0.000 0.235 71 R C 2.847 179.106 176.300 -0.068 0.000 1.127 71 R CA 4.190 60.269 56.100 -0.036 0.000 0.968 71 R CB -0.121 30.163 30.300 -0.026 0.000 0.861 71 R HN -0.407 7.855 8.270 -0.013 0.000 0.440 72 T N 2.985 117.501 114.554 -0.064 0.000 2.732 72 T HA -0.304 3.919 4.350 -0.212 0.000 0.261 72 T C 1.916 176.539 174.700 -0.127 0.000 1.040 72 T CA 4.990 67.017 62.100 -0.122 0.000 1.145 72 T CB -0.097 68.766 68.868 -0.008 0.000 0.866 72 T HN -0.372 7.838 8.240 -0.032 0.011 0.427 73 I N 2.287 122.858 120.570 0.002 0.000 2.179 73 I HA -0.456 3.862 4.170 0.246 0.000 0.242 73 I C 1.600 177.729 176.117 0.020 0.000 1.088 73 I CA 4.465 65.784 61.300 0.031 0.000 1.357 73 I CB -0.134 37.766 38.000 -0.166 0.000 1.051 73 I HN -0.034 8.169 8.210 -0.013 0.000 0.409 74 C N -1.235 118.049 119.300 -0.027 0.000 2.413 74 C HA -0.575 3.884 4.460 -0.001 0.000 0.276 74 C C 2.046 177.036 174.990 -0.001 0.000 1.248 74 C CA 4.813 63.824 59.018 -0.012 0.000 1.742 74 C CB -0.293 27.435 27.740 -0.021 0.000 2.017 74 C HN 0.468 8.560 8.230 -0.042 0.113 0.481 75 S N 0.403 116.069 115.700 -0.056 0.000 2.383 75 S HA -0.339 4.110 4.470 -0.035 0.000 0.229 75 S C 2.170 176.756 174.600 -0.024 0.000 1.030 75 S CA 3.858 62.012 58.200 -0.077 0.000 1.002 75 S CB -0.386 62.718 63.200 -0.161 0.000 0.829 75 S HN -0.343 7.916 8.310 -0.085 0.000 0.467 76 H N 1.873 120.988 119.070 0.075 0.000 2.321 76 H HA -0.246 4.363 4.556 0.088 0.000 0.300 76 H C 2.841 178.230 175.328 0.102 0.000 1.087 76 H CA 3.444 59.557 56.048 0.108 0.000 1.319 76 H CB -0.082 29.796 29.762 0.194 0.000 1.379 76 H HN -0.474 7.657 8.280 -0.095 0.092 0.501 77 V N 0.637 120.689 119.914 0.230 0.000 2.295 77 V HA -0.402 3.820 4.120 0.170 0.000 0.246 77 V C 2.415 178.568 176.094 0.097 0.000 1.049 77 V CA 4.441 66.834 62.300 0.154 0.000 1.024 77 V CB -0.288 31.604 31.823 0.115 0.000 0.648 77 V HN -0.300 8.025 8.190 0.224 0.000 0.447 78 Q N -1.596 118.246 119.800 0.071 0.000 2.084 78 Q HA -0.382 3.983 4.340 0.041 0.000 0.202 78 Q C 2.480 178.509 176.000 0.049 0.000 0.978 78 Q CA 2.828 58.659 55.803 0.046 0.000 0.844 78 Q CB -0.627 28.126 28.738 0.026 0.000 0.898 78 Q HN 0.320 8.631 8.270 0.068 0.000 0.426 79 N N 0.232 118.969 118.700 0.061 0.000 2.166 79 N HA -0.263 4.503 4.740 0.043 0.000 0.186 79 N C 2.301 177.850 175.510 0.064 0.000 1.019 79 N CA 3.050 56.137 53.050 0.061 0.000 0.856 79 N CB 0.049 38.583 38.487 0.078 0.000 0.993 79 N HN 0.188 8.498 8.380 0.070 0.112 0.426 80 M N -0.157 119.490 119.600 0.079 0.000 2.099 80 M HA -0.426 4.089 4.480 0.057 0.000 0.262 80 M C 2.053 178.381 176.300 0.046 0.000 1.067 80 M CA 4.481 59.819 55.300 0.064 0.000 1.124 80 M CB 0.124 32.769 32.600 0.075 0.000 1.353 80 M HN -0.422 7.821 8.290 0.100 0.108 0.410 81 I N -0.187 120.411 120.570 0.046 0.000 2.179 81 I HA -0.667 3.523 4.170 0.032 0.000 0.242 81 I C 2.115 178.248 176.117 0.028 0.000 1.088 81 I CA 4.303 65.623 61.300 0.034 0.000 1.357 81 I CB -0.570 37.450 38.000 0.033 0.000 1.051 81 I HN -0.260 7.982 8.210 0.054 0.000 0.409 82 K N -0.684 119.733 120.400 0.028 0.000 2.147 82 K HA -0.201 4.130 4.320 0.019 0.000 0.205 82 K C 2.996 179.609 176.600 0.022 0.000 1.049 82 K CA 3.274 59.574 56.287 0.023 0.000 0.936 82 K CB -0.285 32.228 32.500 0.022 0.000 0.722 82 K HN -0.235 8.035 8.250 0.033 0.000 0.446 83 G N -2.118 106.698 108.800 0.026 0.000 2.421 83 G HA2 -0.114 3.858 3.960 0.020 0.000 0.217 83 G HA3 -0.114 3.862 3.960 0.026 0.000 0.217 83 G C 0.485 175.396 174.900 0.019 0.000 1.143 83 G CA 1.696 46.810 45.100 0.023 0.000 0.784 83 G HN -0.198 8.004 8.290 0.032 0.107 0.541 84 V N -5.547 114.379 119.914 0.020 0.000 3.541 84 V HA -0.033 4.096 4.120 0.014 0.000 0.267 84 V C 0.040 176.142 176.094 0.014 0.000 1.213 84 V CA 1.937 64.247 62.300 0.016 0.000 1.149 84 V CB -0.020 31.813 31.823 0.017 0.000 0.822 84 V HN -0.300 7.814 8.190 0.024 0.090 0.462 85 T N -3.731 110.832 114.554 0.015 0.000 2.971 85 T HA 0.083 4.440 4.350 0.012 0.000 0.252 85 T C 0.375 175.082 174.700 0.011 0.000 1.022 85 T CA 1.611 63.718 62.100 0.013 0.000 0.980 85 T CB 1.434 70.310 68.868 0.014 0.000 1.044 85 T HN -0.081 7.996 8.240 0.017 0.174 0.501 86 L N -2.460 118.771 121.223 0.012 0.000 2.600 86 L HA 0.132 4.477 4.340 0.010 0.000 0.213 86 L C 0.180 177.056 176.870 0.010 0.000 1.045 86 L CA 0.804 55.651 54.840 0.011 0.000 0.863 86 L CB 1.240 43.306 42.059 0.012 0.000 1.189 86 L HN -0.123 8.030 8.230 0.014 0.086 0.484 87 G N -2.545 106.262 108.800 0.012 0.000 3.714 87 G HA2 -0.231 3.727 3.960 0.010 0.000 0.146 87 G HA3 -0.231 3.735 3.960 0.009 0.000 0.146 87 G C -1.397 173.510 174.900 0.012 0.000 2.286 87 G CA 0.013 45.119 45.100 0.011 0.000 1.218 87 G HN -0.218 7.976 8.290 0.014 0.103 0.362 88 S N -0.411 115.296 115.700 0.013 0.000 2.697 88 S HA 0.369 4.849 4.470 0.017 0.000 0.289 88 S C -0.311 174.300 174.600 0.018 0.000 1.149 88 S CA -0.911 57.298 58.200 0.015 0.000 0.850 88 S CB 2.563 65.771 63.200 0.013 0.000 1.151 88 S HN -0.265 8.053 8.310 0.012 0.000 0.491 89 G N 0.585 109.398 108.800 0.021 0.000 3.119 89 G HA2 0.445 4.417 3.960 0.020 0.000 0.206 89 G HA3 0.445 4.593 3.960 0.028 -0.171 0.206 89 G C -1.767 173.145 174.900 0.020 0.000 1.313 89 G CA -1.018 44.095 45.100 0.023 0.000 1.010 89 G HN 0.011 8.314 8.290 0.022 0.000 0.578 90 P HA -0.025 4.403 4.420 0.014 0.000 0.226 90 P C -0.585 176.726 177.300 0.019 0.000 1.153 90 P CA -0.037 63.073 63.100 0.017 0.000 0.777 90 P CB 0.198 31.907 31.700 0.015 0.000 0.794 91 S N -0.184 115.530 115.700 0.024 0.000 2.885 91 S HA -0.212 4.275 4.470 0.028 0.000 0.334 91 S C 0.005 174.615 174.600 0.018 0.000 1.224 91 S CA 0.788 59.003 58.200 0.025 0.000 1.080 91 S CB 0.399 63.616 63.200 0.029 0.000 0.801 91 S HN -0.123 8.151 8.310 0.028 0.052 0.510 92 S N 4.998 120.708 115.700 0.016 0.000 2.617 92 S HA 0.130 4.607 4.470 0.011 0.000 0.283 92 S C 0.682 175.289 174.600 0.011 0.000 1.189 92 S CA -0.257 57.951 58.200 0.012 0.000 1.036 92 S CB 0.838 64.045 63.200 0.011 0.000 1.014 92 S HN 0.075 8.396 8.310 0.018 0.000 0.522 93 G N 0.000 108.805 108.800 0.009 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 93 G CA 0.000 45.104 45.100 0.007 0.000 0.502 93 G HN 0.000 8.295 8.290 0.008 0.000 0.925