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 3cxi_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA DPc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.687 174.600 0.145 0.000 1.055 1 S CA 0.000 58.278 58.200 0.130 0.000 1.107 1 S CB 0.000 63.346 63.200 0.242 0.000 0.593 2 L N 0.255 121.523 121.223 0.076 0.000 2.187 2 L HA 0.057 4.397 4.340 0.000 0.000 0.213 2 L C 2.152 179.005 176.870 -0.029 0.000 1.100 2 L CA 1.795 56.637 54.840 0.004 0.000 0.765 2 L CB -1.910 40.074 42.059 -0.126 0.000 0.904 2 L HN 0.725 nan 8.230 nan 0.000 0.437 3 F N 0.730 120.687 119.950 0.013 0.000 2.102 3 F HA -0.210 4.318 4.527 0.001 0.000 0.298 3 F C 2.494 178.301 175.800 0.010 0.000 1.105 3 F CA 1.234 59.234 58.000 0.000 0.000 1.239 3 F CB -0.505 38.477 39.000 -0.029 0.000 0.991 3 F HN 0.093 nan 8.300 nan 0.000 0.474 4 E N 0.179 120.484 120.200 0.174 0.000 2.072 4 E HA -0.147 4.203 4.350 0.000 0.000 0.190 4 E C 2.017 178.703 176.600 0.143 0.000 0.982 4 E CA 0.710 57.197 56.400 0.146 0.000 0.803 4 E CB -0.635 28.927 29.700 -0.230 0.000 0.755 4 E HN 0.244 nan 8.360 nan 0.000 0.453 5 L N 0.570 121.881 121.223 0.146 0.000 2.012 5 L HA -0.072 4.268 4.340 0.000 0.000 0.210 5 L C 2.106 179.002 176.870 0.044 0.000 1.073 5 L CA 2.464 57.373 54.840 0.115 0.000 0.748 5 L CB -1.097 41.072 42.059 0.183 0.000 0.891 5 L HN 0.187 nan 8.230 nan 0.000 0.431 6 G N -0.908 107.925 108.800 0.056 0.000 2.442 6 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 6 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 6 G C 1.740 176.667 174.900 0.044 0.000 1.141 6 G CA 0.918 46.039 45.100 0.036 0.000 0.763 6 G HN 0.473 nan 8.290 nan 0.000 0.554 7 K N -0.380 120.074 120.400 0.090 0.000 2.057 7 K HA 0.059 4.379 4.320 0.000 0.000 0.206 7 K C 2.624 179.269 176.600 0.076 0.000 1.050 7 K CA 0.918 57.264 56.287 0.099 0.000 0.935 7 K CB -0.209 32.403 32.500 0.188 0.000 0.715 7 K HN 0.284 nan 8.250 nan 0.000 0.439 8 M N 0.496 120.139 119.600 0.072 0.000 2.117 8 M HA -0.182 4.298 4.480 0.000 0.000 0.262 8 M C 2.115 178.396 176.300 -0.032 0.000 1.065 8 M CA 1.555 56.853 55.300 -0.003 0.000 1.114 8 M CB -0.278 32.244 32.600 -0.130 0.000 1.361 8 M HN 0.182 nan 8.290 nan 0.000 0.408 9 I N 0.122 120.657 120.570 -0.059 0.000 2.179 9 I HA -0.298 3.873 4.170 0.000 0.000 0.242 9 I C 2.458 178.547 176.117 -0.047 0.000 1.088 9 I CA 0.837 62.077 61.300 -0.100 0.000 1.357 9 I CB -0.453 37.474 38.000 -0.122 0.000 1.051 9 I HN 0.359 nan 8.210 nan 0.000 0.409 10 L N 0.881 122.089 121.223 -0.026 0.000 2.017 10 L HA -0.250 4.091 4.340 0.000 0.000 0.208 10 L C 2.409 179.230 176.870 -0.082 0.000 1.073 10 L CA 2.035 56.855 54.840 -0.033 0.000 0.745 10 L CB -0.915 41.125 42.059 -0.032 0.000 0.894 10 L HN 0.370 nan 8.230 nan 0.000 0.432 11 Q N -0.510 119.206 119.800 -0.140 0.000 2.096 11 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 11 Q C 2.081 178.030 176.000 -0.084 0.000 0.982 11 Q CA 1.735 57.356 55.803 -0.303 0.000 0.850 11 Q CB 0.037 28.445 28.738 -0.551 0.000 0.901 11 Q HN 0.529 nan 8.270 nan 0.000 0.422 12 E N 0.258 120.479 120.200 0.035 0.000 2.051 12 E HA -0.061 4.289 4.350 0.000 0.000 0.189 12 E C 1.335 177.967 176.600 0.053 0.000 0.979 12 E CA 1.225 57.693 56.400 0.113 0.000 0.803 12 E CB -0.230 29.504 29.700 0.057 0.000 0.761 12 E HN 0.426 nan 8.360 nan 0.000 0.451 16 K N 1.340 121.736 120.400 -0.006 0.000 2.156 16 K HA 0.313 4.633 4.320 0.000 0.000 0.254 16 K C -0.575 176.031 176.600 0.010 0.000 0.950 16 K CA -0.946 55.328 56.287 -0.021 0.000 0.849 16 K CB 1.693 34.157 32.500 -0.059 0.000 1.100 16 K HN 0.117 nan 8.250 nan 0.000 0.434 17 N N 3.473 122.166 118.700 -0.012 0.000 2.414 17 N HA -0.034 4.706 4.740 0.000 0.000 0.268 17 N C -1.858 173.675 175.510 0.038 0.000 1.286 17 N CA -0.878 52.176 53.050 0.007 0.000 0.896 17 N CB 0.789 39.274 38.487 -0.003 0.000 1.093 17 N HN 0.192 nan 8.380 nan 0.000 0.480 18 P HA -0.118 nan 4.420 nan 0.000 0.214 18 P C 0.864 178.242 177.300 0.131 0.000 1.163 18 P CA 1.774 64.967 63.100 0.156 0.000 0.883 18 P CB 0.096 31.852 31.700 0.092 0.000 0.788 19 A N -0.331 122.535 122.820 0.076 0.000 1.902 19 A HA -0.229 4.091 4.320 0.000 0.000 0.217 19 A C 2.292 179.909 177.584 0.055 0.000 1.181 19 A CA 1.914 53.995 52.037 0.073 0.000 0.623 19 A CB -1.202 17.837 19.000 0.064 0.000 0.818 19 A HN 0.117 nan 8.150 nan 0.000 0.443 20 K N -0.520 119.897 120.400 0.028 0.000 2.002 20 K HA -0.090 4.230 4.320 0.000 0.000 0.209 20 K C 2.107 178.662 176.600 -0.077 0.000 1.048 20 K CA 1.733 58.026 56.287 0.009 0.000 0.930 20 K CB -0.171 32.329 32.500 -0.000 0.000 0.714 20 K HN 0.406 nan 8.250 nan 0.000 0.438 21 S N -0.883 114.690 115.700 -0.211 0.000 2.458 21 S HA 0.018 4.488 4.470 0.000 0.000 0.223 21 S C 0.728 174.948 174.600 -0.633 0.000 1.019 21 S CA 0.485 58.388 58.200 -0.494 0.000 0.937 21 S CB 0.092 62.681 63.200 -1.019 0.000 0.788 21 S HN 0.372 nan 8.310 nan 0.000 0.511 22 Y N -0.325 120.010 120.300 0.059 0.000 2.563 22 Y HA 0.352 4.902 4.550 0.000 0.000 0.250 22 Y C 2.114 178.046 175.900 0.052 0.000 1.126 22 Y CA -0.392 57.740 58.100 0.054 0.000 1.231 22 Y CB -0.181 38.268 38.460 -0.019 0.000 1.288 22 Y HN 0.233 nan 8.280 nan 0.000 0.537 23 G N 1.062 109.932 108.800 0.117 0.000 2.448 23 G HA2 0.108 4.068 3.960 0.000 0.000 0.219 23 G HA3 0.108 4.068 3.960 0.000 0.000 0.219 23 G C 0.616 175.576 174.900 0.101 0.000 1.127 23 G CA 0.854 46.019 45.100 0.109 0.000 0.766 23 G HN 0.311 nan 8.290 nan 0.000 0.552 24 A N -1.192 121.643 122.820 0.026 0.000 2.839 24 A HA 0.553 4.873 4.320 0.000 0.000 0.303 24 A C -1.698 175.866 177.584 -0.033 0.000 1.181 24 A CA -0.510 51.537 52.037 0.015 0.000 0.808 24 A CB 0.344 19.375 19.000 0.052 0.000 1.391 24 A HN 0.292 nan 8.150 nan 0.000 0.433 25 Y N 1.631 121.911 120.300 -0.034 0.000 2.373 25 Y HA 0.533 5.084 4.550 0.001 0.000 0.336 25 Y C 0.749 176.639 175.900 -0.018 0.000 0.979 25 Y CA 0.555 58.631 58.100 -0.040 0.000 1.080 25 Y CB 1.510 39.963 38.460 -0.010 0.000 1.190 25 Y HN 1.845 nan 8.280 nan 0.000 0.446 26 G N 2.780 111.362 108.800 -0.364 0.000 2.564 26 G HA2 -0.329 3.631 3.960 0.000 0.000 0.273 26 G HA3 -0.329 3.631 3.960 0.000 0.000 0.273 26 G C 0.615 175.450 174.900 -0.107 0.000 1.242 26 G CA 0.109 44.952 45.100 -0.428 0.000 0.951 26 G HN 0.918 nan 8.290 nan 0.000 0.564 27 c N 0.680 119.214 118.600 -0.109 0.000 2.799 27 c HA 0.325 4.895 4.570 0.000 0.000 0.267 27 c C 2.000 176.136 174.090 0.078 0.000 1.257 27 c CA 0.724 57.072 56.329 0.031 0.000 1.702 27 c CB -1.033 41.474 42.510 -0.004 0.000 1.934 27 c HN 0.614 nan 8.230 nan 0.000 0.594 28 N N -0.984 117.771 118.700 0.091 0.000 2.266 28 N HA 0.076 4.816 4.740 0.000 0.000 0.217 28 N C -0.304 175.281 175.510 0.125 0.000 1.211 28 N CA 0.172 53.294 53.050 0.121 0.000 0.881 28 N CB 0.374 38.955 38.487 0.156 0.000 1.153 28 N HN 0.321 nan 8.380 nan 0.000 0.489 29 c N 1.694 120.392 118.600 0.163 0.000 2.373 29 c HA 0.537 5.107 4.570 0.000 0.000 0.354 29 c C 1.739 175.926 174.090 0.161 0.000 1.249 29 c CA 0.188 56.624 56.329 0.177 0.000 1.784 29 c CB -0.380 42.301 42.510 0.284 0.000 2.408 29 c HN 0.761 nan 8.230 nan 0.000 0.542 30 G N 2.898 111.776 108.800 0.130 0.000 2.990 30 G HA2 -0.267 3.693 3.960 0.000 0.000 0.225 30 G HA3 -0.267 3.693 3.960 0.000 0.000 0.225 30 G C 0.438 175.403 174.900 0.109 0.000 1.304 30 G CA 0.455 45.626 45.100 0.119 0.000 0.816 30 G HN 1.654 nan 8.290 nan 0.000 0.528 31 V N 1.156 121.139 119.914 0.114 0.000 3.230 31 V HA 0.425 4.545 4.120 0.000 0.000 0.302 31 V C 1.283 177.430 176.094 0.088 0.000 1.158 31 V CA 0.310 62.673 62.300 0.104 0.000 1.279 31 V CB 0.861 32.749 31.823 0.110 0.000 0.983 31 V HN 0.983 nan 8.190 nan 0.000 0.506 32 L N 4.555 125.823 121.223 0.076 0.000 2.380 32 L HA 0.656 4.997 4.340 0.000 0.000 0.273 32 L C 0.824 177.733 176.870 0.064 0.000 1.138 32 L CA 0.913 55.792 54.840 0.065 0.000 0.832 32 L CB 0.072 42.163 42.059 0.054 0.000 1.124 32 L HN 1.590 nan 8.230 nan 0.000 0.454 33 G N 4.764 113.600 108.800 0.060 0.000 2.828 33 G HA2 -0.215 3.745 3.960 0.000 0.000 0.463 33 G HA3 -0.215 3.745 3.960 0.000 0.000 0.463 33 G C -0.677 174.267 174.900 0.072 0.000 1.394 33 G CA -0.505 44.629 45.100 0.057 0.000 0.862 33 G HN 0.801 nan 8.290 nan 0.000 0.540 34 R N -0.484 120.066 120.500 0.084 0.000 2.782 34 R HA 0.787 5.128 4.340 0.000 0.000 0.258 34 R C 0.441 176.822 176.300 0.134 0.000 1.055 34 R CA -0.223 55.960 56.100 0.139 0.000 1.065 34 R CB 1.745 32.157 30.300 0.187 0.000 1.172 34 R HN 1.435 nan 8.270 nan 0.000 0.510 35 G N 0.191 109.079 108.800 0.147 0.000 2.646 35 G HA2 0.209 4.169 3.960 0.000 0.000 0.291 35 G HA3 0.209 4.169 3.960 0.000 0.000 0.291 35 G C -1.596 173.301 174.900 -0.004 0.000 1.445 35 G CA -0.863 44.280 45.100 0.071 0.000 0.814 35 G HN 0.421 nan 8.290 nan 0.000 0.495 36 K N 1.185 121.549 120.400 -0.061 0.000 2.491 36 K HA 0.153 4.473 4.320 0.000 0.000 0.279 36 K C -2.129 174.359 176.600 -0.186 0.000 1.026 36 K CA -0.612 55.578 56.287 -0.162 0.000 1.070 36 K CB 0.300 32.732 32.500 -0.112 0.000 0.887 36 K HN 0.052 nan 8.250 nan 0.000 0.481 37 P HA -0.018 nan 4.420 nan 0.000 0.265 37 P C -0.127 177.016 177.300 -0.261 0.000 1.193 37 P CA -0.131 62.840 63.100 -0.215 0.000 0.765 37 P CB 0.699 32.278 31.700 -0.202 0.000 0.823 38 K N 1.782 121.947 120.400 -0.392 0.000 2.243 38 K HA 0.019 4.339 4.320 0.000 0.000 0.201 38 K C 0.547 176.899 176.600 -0.413 0.000 1.051 38 K CA 1.305 57.228 56.287 -0.606 0.000 0.970 38 K CB -0.192 31.487 32.500 -1.368 0.000 0.755 38 K HN 0.674 nan 8.250 nan 0.000 0.465 39 D N -3.170 117.087 120.400 -0.238 0.000 2.865 39 D HA 0.172 4.812 4.640 0.000 0.000 0.343 39 D C 0.504 176.803 176.300 -0.002 0.000 1.372 39 D CA -0.081 53.883 54.000 -0.058 0.000 0.862 39 D CB 0.054 40.899 40.800 0.074 0.000 1.425 39 D HN -0.179 nan 8.370 nan 0.000 0.501 40 A N -0.243 122.600 122.820 0.038 0.000 1.902 40 A HA -0.080 4.241 4.320 0.000 0.000 0.217 40 A C 1.967 179.577 177.584 0.043 0.000 1.181 40 A CA 2.652 54.709 52.037 0.033 0.000 0.623 40 A CB -1.333 17.690 19.000 0.039 0.000 0.818 40 A HN 0.606 nan 8.150 nan 0.000 0.443 41 T N -0.244 114.354 114.554 0.074 0.000 2.684 41 T HA -0.156 4.194 4.350 0.000 0.000 0.267 41 T C 1.750 176.479 174.700 0.049 0.000 1.036 41 T CA 1.719 63.836 62.100 0.028 0.000 1.148 41 T CB -0.397 68.417 68.868 -0.090 0.000 0.863 41 T HN 0.565 nan 8.240 nan 0.000 0.436 42 D N 0.532 121.025 120.400 0.154 0.000 2.178 42 D HA -0.051 4.589 4.640 0.000 0.000 0.202 42 D C 2.273 178.621 176.300 0.080 0.000 0.974 42 D CA 0.818 54.908 54.000 0.150 0.000 0.841 42 D CB -0.161 40.664 40.800 0.042 0.000 0.953 42 D HN 0.242 nan 8.370 nan 0.000 0.478 43 R N -0.585 119.941 120.500 0.044 0.000 2.092 43 R HA -0.082 4.258 4.340 0.000 0.000 0.231 43 R C 2.355 178.719 176.300 0.107 0.000 1.119 43 R CA 1.315 57.451 56.100 0.061 0.000 0.970 43 R CB -0.376 29.931 30.300 0.012 0.000 0.864 43 R HN 0.235 nan 8.270 nan 0.000 0.440 44 c N -0.400 118.225 118.600 0.042 0.000 2.398 44 c HA -0.184 4.386 4.570 0.000 0.000 0.276 44 c C 2.832 176.926 174.090 0.006 0.000 1.222 44 c CA 0.608 56.935 56.329 -0.003 0.000 1.746 44 c CB -1.017 41.442 42.510 -0.085 0.000 2.039 44 c HN 0.671 nan 8.230 nan 0.000 0.470 45 c N -0.932 117.682 118.600 0.023 0.000 2.435 45 c HA -0.095 4.475 4.570 0.000 0.000 0.279 45 c C 2.518 176.659 174.090 0.086 0.000 1.321 45 c CA 0.885 57.237 56.329 0.037 0.000 1.752 45 c CB -1.638 40.911 42.510 0.065 0.000 1.959 45 c HN 0.726 nan 8.230 nan 0.000 0.500 46 Y N 1.722 122.020 120.300 -0.004 0.000 2.114 46 Y HA -0.177 4.373 4.550 0.001 0.000 0.284 46 Y C 2.370 178.262 175.900 -0.014 0.000 1.143 46 Y CA 1.824 59.919 58.100 -0.009 0.000 1.135 46 Y CB -0.605 37.847 38.460 -0.014 0.000 0.980 46 Y HN 0.083 nan 8.280 nan 0.000 0.499 47 V N 0.867 120.822 119.914 0.068 0.000 2.332 47 V HA -0.364 3.756 4.120 0.000 0.000 0.248 47 V C 2.516 178.549 176.094 -0.102 0.000 1.055 47 V CA 2.449 64.725 62.300 -0.039 0.000 1.038 47 V CB -1.003 30.857 31.823 0.061 0.000 0.651 47 V HN 0.636 nan 8.190 nan 0.000 0.450 48 H N 0.331 119.282 119.070 -0.198 0.000 2.353 48 H HA -0.167 4.389 4.556 0.000 0.000 0.300 48 H C 2.442 177.510 175.328 -0.432 0.000 1.090 48 H CA 1.943 57.804 56.048 -0.311 0.000 1.327 48 H CB 0.226 29.782 29.762 -0.345 0.000 1.383 48 H HN 0.373 nan 8.280 nan 0.000 0.508 49 K N -0.267 119.931 120.400 -0.335 0.000 2.097 49 K HA -0.096 4.224 4.320 0.000 0.000 0.205 49 K C 2.490 178.929 176.600 -0.267 0.000 1.050 49 K CA 1.231 57.309 56.287 -0.347 0.000 0.938 49 K CB 0.033 32.418 32.500 -0.191 0.000 0.718 49 K HN 0.280 nan 8.250 nan 0.000 0.442 50 c N -0.112 118.287 118.600 -0.335 0.000 2.435 50 c HA -0.103 4.467 4.570 0.000 0.000 0.279 50 c C 2.899 176.901 174.090 -0.147 0.000 1.321 50 c CA 0.092 56.257 56.329 -0.272 0.000 1.752 50 c CB -0.762 41.520 42.510 -0.379 0.000 1.959 50 c HN 0.667 nan 8.230 nan 0.000 0.500 51 c N -0.236 118.275 118.600 -0.148 0.000 2.429 51 c HA -0.118 4.452 4.570 0.000 0.000 0.277 51 c C 2.605 176.718 174.090 0.038 0.000 1.262 51 c CA 0.953 57.246 56.329 -0.060 0.000 1.733 51 c CB -1.467 41.008 42.510 -0.057 0.000 2.010 51 c HN 0.648 nan 8.230 nan 0.000 0.483 52 Y N 1.433 121.595 120.300 -0.230 0.000 2.224 52 Y HA 0.043 4.594 4.550 0.001 0.000 0.289 52 Y C 1.897 177.720 175.900 -0.128 0.000 1.146 52 Y CA 0.846 58.826 58.100 -0.201 0.000 1.182 52 Y CB -0.901 37.410 38.460 -0.249 0.000 0.983 52 Y HN 0.433 nan 8.280 nan 0.000 0.524 58 L N 1.642 122.849 121.223 -0.026 0.000 2.426 58 L HA 0.141 4.481 4.340 0.000 0.000 0.271 58 L C 0.944 177.791 176.870 -0.039 0.000 1.169 58 L CA 0.392 55.206 54.840 -0.043 0.000 0.836 58 L CB 0.762 42.773 42.059 -0.081 0.000 1.112 58 L HN 0.125 nan 8.230 nan 0.000 0.465 59 T N 0.126 114.660 114.554 -0.034 0.000 3.019 59 T HA 0.066 4.417 4.350 0.000 0.000 0.247 59 T C 1.337 176.022 174.700 -0.025 0.000 0.992 59 T CA 0.516 62.600 62.100 -0.027 0.000 1.036 59 T CB 0.447 69.304 68.868 -0.019 0.000 1.063 59 T HN 0.812 nan 8.240 nan 0.000 0.476 60 G N 1.207 109.992 108.800 -0.025 0.000 3.371 60 G HA2 0.411 4.372 3.960 0.000 0.000 0.248 60 G HA3 0.411 4.372 3.960 0.000 0.000 0.248 60 G C 0.443 175.331 174.900 -0.020 0.000 1.161 60 G CA 0.176 45.265 45.100 -0.019 0.000 0.796 60 G HN 0.686 nan 8.290 nan 0.000 0.539 68 P HA -0.083 nan 4.420 nan 0.000 0.221 68 P C 1.117 178.260 177.300 -0.263 0.000 1.150 68 P CA 1.248 64.040 63.100 -0.513 0.000 0.800 68 P CB 0.375 31.260 31.700 -1.359 0.000 0.787 69 K N 1.154 121.481 120.400 -0.123 0.000 2.166 69 K HA -0.014 4.306 4.320 0.000 0.000 0.201 69 K C 2.056 178.678 176.600 0.036 0.000 1.052 69 K CA 1.363 57.649 56.287 -0.000 0.000 0.969 69 K CB -0.811 31.700 32.500 0.018 0.000 0.761 69 K HN 0.204 nan 8.250 nan 0.000 0.459 70 K N 0.303 120.723 120.400 0.033 0.000 2.244 70 K HA -0.004 4.316 4.320 0.000 0.000 0.200 70 K C -0.542 176.110 176.600 0.087 0.000 1.052 70 K CA 0.143 56.476 56.287 0.077 0.000 0.980 70 K CB 0.358 32.891 32.500 0.054 0.000 0.838 70 K HN 0.278 nan 8.250 nan 0.000 0.481 71 D N 2.820 123.255 120.400 0.057 0.000 2.401 71 D HA 0.031 4.671 4.640 0.000 0.000 0.254 71 D C -0.164 176.184 176.300 0.080 0.000 1.192 71 D CA 0.374 54.414 54.000 0.067 0.000 0.885 71 D CB 0.730 41.569 40.800 0.065 0.000 1.147 71 D HN 0.127 nan 8.370 nan 0.000 0.478 72 R N 2.054 122.570 120.500 0.026 0.000 2.560 72 R HA 0.465 4.805 4.340 0.000 0.000 0.270 72 R C -0.287 176.016 176.300 0.005 0.000 1.074 72 R CA -0.535 55.515 56.100 -0.083 0.000 1.140 72 R CB 0.649 30.884 30.300 -0.108 0.000 1.073 72 R HN 0.499 nan 8.270 nan 0.000 0.527 73 Y N -2.712 117.645 120.300 0.095 0.000 2.705 73 Y HA 0.488 5.038 4.550 0.000 0.000 0.332 73 Y C -0.785 175.196 175.900 0.134 0.000 1.221 73 Y CA -1.513 56.644 58.100 0.094 0.000 1.059 73 Y CB 0.886 39.404 38.460 0.096 0.000 1.298 73 Y HN 0.595 nan 8.280 nan 0.000 0.459 74 S N 0.966 116.913 115.700 0.412 0.000 2.537 74 S HA 0.862 5.332 4.470 0.000 0.000 0.301 74 S C -1.335 173.541 174.600 0.460 0.000 1.092 74 S CA -0.346 58.028 58.200 0.290 0.000 1.048 74 S CB 1.380 64.657 63.200 0.127 0.000 1.053 74 S HN 1.295 nan 8.310 nan 0.000 0.501 75 Y N -0.509 119.926 120.300 0.224 0.000 2.638 75 Y HA 0.800 5.350 4.550 0.000 0.000 0.335 75 Y C -0.784 175.217 175.900 0.167 0.000 1.155 75 Y CA -0.753 57.473 58.100 0.210 0.000 1.046 75 Y CB 0.782 39.411 38.460 0.283 0.000 1.303 75 Y HN 0.935 nan 8.280 nan 0.000 0.460 76 S N 0.878 116.667 115.700 0.149 0.000 2.667 76 S HA 0.520 4.990 4.470 0.000 0.000 0.292 76 S C -1.870 172.909 174.600 0.299 0.000 1.126 76 S CA -0.724 57.510 58.200 0.058 0.000 0.881 76 S CB 2.142 65.385 63.200 0.072 0.000 1.132 76 S HN 1.100 nan 8.310 nan 0.000 0.492 77 W N 2.081 123.391 121.300 0.016 0.000 2.296 77 W HA 0.471 5.131 4.660 0.000 0.000 0.316 77 W C -1.339 175.204 176.519 0.040 0.000 1.022 77 W CA -0.634 56.753 57.345 0.070 0.000 1.324 77 W CB 1.040 30.529 29.460 0.048 0.000 1.227 77 W HN 0.553 nan 8.180 nan 0.000 0.409 78 K N 5.337 125.632 120.400 -0.176 0.000 2.426 78 K HA 0.146 4.466 4.320 0.000 0.000 0.254 78 K C -0.412 175.986 176.600 -0.337 0.000 0.936 78 K CA -0.632 55.547 56.287 -0.180 0.000 0.801 78 K CB 1.692 34.149 32.500 -0.072 0.000 1.139 78 K HN 0.514 nan 8.250 nan 0.000 0.424 79 D N 2.298 122.530 120.400 -0.280 0.000 2.701 79 D HA -0.195 4.445 4.640 0.000 0.000 0.235 79 D C -0.621 175.401 176.300 -0.462 0.000 1.155 79 D CA 0.990 54.828 54.000 -0.270 0.000 0.649 79 D CB -1.005 39.689 40.800 -0.177 0.000 1.050 79 D HN 0.717 nan 8.370 nan 0.000 0.425 80 K N -1.834 118.052 120.400 -0.857 0.000 3.077 80 K HA -0.222 4.099 4.320 0.000 0.000 0.264 80 K C -0.393 175.408 176.600 -1.333 0.000 1.008 80 K CA 1.225 56.659 56.287 -1.422 0.000 0.740 80 K CB -1.677 30.555 32.500 -0.446 0.000 1.273 80 K HN 0.367 nan 8.250 nan 0.000 0.477 81 T N 0.404 114.282 114.554 -1.126 0.000 2.893 81 T HA 0.511 4.861 4.350 0.000 0.000 0.293 81 T C 0.181 174.724 174.700 -0.261 0.000 1.027 81 T CA -0.765 61.026 62.100 -0.516 0.000 0.988 81 T CB 1.759 70.465 68.868 -0.270 0.000 1.043 81 T HN 0.124 nan 8.240 nan 0.000 0.461 82 I N 2.645 123.254 120.570 0.065 0.000 2.416 82 I HA 0.314 4.484 4.170 0.000 0.000 0.288 82 I C -0.492 175.737 176.117 0.187 0.000 1.051 82 I CA -0.354 61.142 61.300 0.328 0.000 1.375 82 I CB 0.858 38.994 38.000 0.227 0.000 1.407 82 I HN 0.240 nan 8.210 nan 0.000 0.516 83 V N 6.645 126.721 119.914 0.270 0.000 2.349 83 V HA 0.200 4.321 4.120 0.000 0.000 0.284 83 V C 0.022 176.250 176.094 0.224 0.000 1.014 83 V CA -0.759 61.636 62.300 0.159 0.000 0.826 83 V CB 1.221 33.102 31.823 0.096 0.000 1.009 83 V HN 0.822 nan 8.190 nan 0.000 0.431 84 c N 3.762 122.450 118.600 0.146 0.000 2.679 84 c HA 0.451 5.021 4.570 0.000 0.000 0.417 84 c C 1.382 175.551 174.090 0.132 0.000 1.302 84 c CA 0.360 56.773 56.329 0.141 0.000 1.973 84 c CB 0.079 42.588 42.510 -0.002 0.000 2.715 84 c HN 1.091 nan 8.230 nan 0.000 0.628 85 G N 3.117 112.015 108.800 0.163 0.000 5.001 85 G HA2 0.443 4.403 3.960 0.000 0.000 0.304 85 G HA3 0.443 4.403 3.960 0.000 0.000 0.304 85 G C -0.499 174.460 174.900 0.098 0.000 1.400 85 G CA -0.006 45.163 45.100 0.116 0.000 1.029 85 G HN 0.700 nan 8.290 nan 0.000 0.584 86 E N -0.123 120.115 120.200 0.063 0.000 2.340 86 E HA 0.250 4.601 4.350 0.000 0.000 0.273 86 E C -0.062 176.551 176.600 0.021 0.000 0.891 86 E CA -0.774 55.655 56.400 0.048 0.000 0.757 86 E CB 2.215 31.939 29.700 0.039 0.000 1.231 86 E HN 0.246 nan 8.360 nan 0.000 0.439 87 N N 1.515 120.227 118.700 0.021 0.000 2.463 87 N HA -0.064 4.676 4.740 0.000 0.000 0.183 87 N C 0.619 176.132 175.510 0.005 0.000 1.064 87 N CA -0.102 52.954 53.050 0.010 0.000 0.879 87 N CB 0.464 38.959 38.487 0.012 0.000 1.148 87 N HN 0.430 nan 8.380 nan 0.000 0.451 91 c N 0.599 119.184 118.600 -0.024 0.000 2.466 91 c HA 0.025 4.595 4.570 0.000 0.000 0.278 91 c C 2.434 176.495 174.090 -0.048 0.000 1.288 91 c CA 0.782 57.090 56.329 -0.035 0.000 1.722 91 c CB -1.345 41.148 42.510 -0.028 0.000 2.017 91 c HN 0.228 nan 8.230 nan 0.000 0.488 92 L N 1.573 122.779 121.223 -0.028 0.000 2.141 92 L HA -0.042 4.298 4.340 0.000 0.000 0.209 92 L C 2.439 179.229 176.870 -0.134 0.000 1.094 92 L CA 1.913 56.736 54.840 -0.029 0.000 0.763 92 L CB -1.166 40.922 42.059 0.048 0.000 0.908 92 L HN 0.389 nan 8.230 nan 0.000 0.437 93 K N 0.268 120.614 120.400 -0.090 0.000 2.001 93 K HA -0.145 4.175 4.320 0.000 0.000 0.208 93 K C 1.922 178.443 176.600 -0.132 0.000 1.048 93 K CA 1.573 57.796 56.287 -0.106 0.000 0.932 93 K CB -0.218 32.250 32.500 -0.052 0.000 0.715 93 K HN 0.344 nan 8.250 nan 0.000 0.437 94 E N 0.493 120.638 120.200 -0.092 0.000 2.077 94 E HA -0.188 4.162 4.350 0.000 0.000 0.193 94 E C 2.027 178.573 176.600 -0.091 0.000 0.989 94 E CA 1.202 57.559 56.400 -0.073 0.000 0.800 94 E CB -0.226 29.446 29.700 -0.046 0.000 0.746 94 E HN 0.298 nan 8.360 nan 0.000 0.452 95 L N 0.767 121.912 121.223 -0.131 0.000 1.989 95 L HA -0.236 4.105 4.340 0.000 0.000 0.211 95 L C 2.695 179.424 176.870 -0.234 0.000 1.071 95 L CA 1.463 56.223 54.840 -0.133 0.000 0.749 95 L CB -0.383 41.597 42.059 -0.132 0.000 0.890 95 L HN 0.373 nan 8.230 nan 0.000 0.431 96 c N 0.402 118.632 118.600 -0.615 0.000 2.413 96 c HA -0.160 4.411 4.570 0.000 0.000 0.276 96 c C 2.687 176.591 174.090 -0.309 0.000 1.248 96 c CA 1.018 56.817 56.329 -0.882 0.000 1.742 96 c CB -0.801 41.157 42.510 -0.919 0.000 2.017 96 c HN 0.537 nan 8.230 nan 0.000 0.481 97 E N -0.237 119.851 120.200 -0.186 0.000 2.150 97 E HA -0.137 4.214 4.350 0.000 0.000 0.193 97 E C 2.279 178.868 176.600 -0.018 0.000 0.985 97 E CA 1.349 57.698 56.400 -0.084 0.000 0.814 97 E CB -0.659 29.004 29.700 -0.060 0.000 0.752 97 E HN 0.764 nan 8.360 nan 0.000 0.466 98 c N 1.400 120.020 118.600 0.034 0.000 2.432 98 c HA -0.128 4.442 4.570 0.000 0.000 0.277 98 c C 2.268 176.499 174.090 0.236 0.000 1.249 98 c CA 0.694 57.108 56.329 0.143 0.000 1.725 98 c CB -0.727 41.918 42.510 0.224 0.000 2.028 98 c HN 0.399 nan 8.230 nan 0.000 0.477 99 D N 0.580 121.122 120.400 0.237 0.000 2.097 99 D HA -0.137 4.503 4.640 0.000 0.000 0.195 99 D C 2.121 178.405 176.300 -0.027 0.000 0.989 99 D CA 1.164 55.271 54.000 0.179 0.000 0.827 99 D CB -0.536 40.418 40.800 0.256 0.000 0.966 99 D HN 0.553 nan 8.370 nan 0.000 0.456 100 K N 0.835 121.202 120.400 -0.055 0.000 2.063 100 K HA -0.142 4.178 4.320 0.000 0.000 0.208 100 K C 2.007 178.571 176.600 -0.061 0.000 1.048 100 K CA 1.515 57.755 56.287 -0.079 0.000 0.928 100 K CB -0.096 32.361 32.500 -0.072 0.000 0.713 100 K HN 0.034 nan 8.250 nan 0.000 0.442 101 A N 0.815 123.612 122.820 -0.039 0.000 1.902 101 A HA -0.127 4.194 4.320 0.000 0.000 0.217 101 A C 2.273 179.807 177.584 -0.083 0.000 1.181 101 A CA 1.704 53.718 52.037 -0.039 0.000 0.623 101 A CB -0.808 18.188 19.000 -0.008 0.000 0.818 101 A HN 0.268 nan 8.150 nan 0.000 0.443 102 V N -0.371 119.461 119.914 -0.138 0.000 2.453 102 V HA -0.087 4.033 4.120 0.000 0.000 0.247 102 V C 2.775 178.697 176.094 -0.285 0.000 1.048 102 V CA 2.055 64.192 62.300 -0.271 0.000 1.049 102 V CB -0.637 30.813 31.823 -0.622 0.000 0.672 102 V HN 0.596 nan 8.190 nan 0.000 0.457 103 A N -0.062 122.613 122.820 -0.242 0.000 1.902 103 A HA -0.164 4.156 4.320 0.000 0.000 0.217 103 A C 2.127 179.623 177.584 -0.148 0.000 1.181 103 A CA 2.168 54.078 52.037 -0.211 0.000 0.623 103 A CB -0.589 18.331 19.000 -0.133 0.000 0.818 103 A HN 0.572 nan 8.150 nan 0.000 0.443 104 I N -1.013 119.502 120.570 -0.092 0.000 2.252 104 I HA -0.283 3.887 4.170 0.000 0.000 0.245 104 I C 2.700 178.776 176.117 -0.069 0.000 1.102 104 I CA 1.245 62.514 61.300 -0.051 0.000 1.385 104 I CB -0.361 37.621 38.000 -0.031 0.000 1.064 104 I HN 0.564 nan 8.210 nan 0.000 0.414 105 c N 1.218 119.762 118.600 -0.092 0.000 2.429 105 c HA -0.127 4.443 4.570 0.000 0.000 0.277 105 c C 2.743 176.769 174.090 -0.107 0.000 1.262 105 c CA 0.743 57.023 56.329 -0.082 0.000 1.733 105 c CB -1.012 41.449 42.510 -0.082 0.000 2.010 105 c HN 0.397 nan 8.230 nan 0.000 0.483 106 L N 0.574 121.675 121.223 -0.204 0.000 2.046 106 L HA -0.110 4.230 4.340 0.000 0.000 0.208 106 L C 3.073 179.868 176.870 -0.125 0.000 1.077 106 L CA 1.645 56.319 54.840 -0.277 0.000 0.747 106 L CB -0.912 40.712 42.059 -0.726 0.000 0.896 106 L HN 0.367 nan 8.230 nan 0.000 0.432 107 R N 1.065 121.502 120.500 -0.104 0.000 2.075 107 R HA -0.165 4.175 4.340 0.000 0.000 0.232 107 R C 1.871 178.168 176.300 -0.005 0.000 1.126 107 R CA 1.621 57.702 56.100 -0.032 0.000 0.963 107 R CB -0.180 30.113 30.300 -0.013 0.000 0.858 107 R HN 0.460 nan 8.270 nan 0.000 0.435 108 E N -0.042 120.150 120.200 -0.013 0.000 2.333 108 E HA -0.093 4.257 4.350 0.000 0.000 0.198 108 E C 0.799 177.409 176.600 0.017 0.000 1.007 108 E CA 0.608 57.010 56.400 0.002 0.000 0.845 108 E CB 0.032 29.729 29.700 -0.005 0.000 0.766 108 E HN 0.366 nan 8.360 nan 0.000 0.507 109 N N 0.123 118.838 118.700 0.024 0.000 2.204 109 N HA 0.110 4.850 4.740 0.000 0.000 0.219 109 N C 1.180 176.755 175.510 0.109 0.000 1.151 109 N CA 0.018 53.103 53.050 0.058 0.000 0.867 109 N CB 0.615 39.132 38.487 0.050 0.000 1.043 109 N HN 0.157 nan 8.380 nan 0.000 0.516 110 L N 0.301 121.579 121.223 0.092 0.000 2.261 110 L HA -0.073 4.267 4.340 0.000 0.000 0.216 110 L C 2.309 179.253 176.870 0.124 0.000 1.114 110 L CA 1.042 55.947 54.840 0.109 0.000 0.777 110 L CB -0.388 41.688 42.059 0.028 0.000 0.910 110 L HN 0.199 nan 8.230 nan 0.000 0.440 111 G N -0.941 107.913 108.800 0.090 0.000 2.470 111 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 111 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 111 G C 1.339 176.299 174.900 0.100 0.000 1.121 111 G CA 1.297 46.444 45.100 0.079 0.000 0.766 111 G HN 0.471 nan 8.290 nan 0.000 0.553 112 T N -3.845 110.786 114.554 0.128 0.000 3.145 112 T HA 0.281 4.631 4.350 0.000 0.000 0.281 112 T C 0.306 175.121 174.700 0.192 0.000 1.003 112 T CA -0.820 61.359 62.100 0.131 0.000 0.901 112 T CB -0.246 68.684 68.868 0.104 0.000 1.112 112 T HN 0.145 nan 8.240 nan 0.000 0.535 113 Y N 2.952 123.308 120.300 0.094 0.000 2.610 113 Y HA 0.393 4.943 4.550 0.001 0.000 0.332 113 Y C 0.005 176.004 175.900 0.166 0.000 1.201 113 Y CA -0.124 58.053 58.100 0.127 0.000 1.465 113 Y CB 0.400 38.873 38.460 0.022 0.000 1.283 113 Y HN 0.211 nan 8.280 nan 0.000 0.563 114 N N 5.353 123.982 118.700 -0.118 0.000 2.461 114 N HA 0.158 4.898 4.740 0.000 0.000 0.284 114 N C -0.123 175.206 175.510 -0.302 0.000 1.049 114 N CA -0.524 52.436 53.050 -0.151 0.000 0.889 114 N CB 1.405 39.733 38.487 -0.265 0.000 1.365 114 N HN 0.769 nan 8.380 nan 0.000 0.499 115 K N 1.574 121.913 120.400 -0.102 0.000 2.360 115 K HA -0.169 4.151 4.320 0.000 0.000 0.201 115 K C 1.439 177.939 176.600 -0.168 0.000 1.046 115 K CA 1.130 57.393 56.287 -0.039 0.000 0.940 115 K CB 0.188 32.736 32.500 0.080 0.000 0.748 115 K HN 0.580 nan 8.250 nan 0.000 0.465 116 K N -0.226 119.983 120.400 -0.319 0.000 2.442 116 K HA -0.141 4.179 4.320 0.000 0.000 0.198 116 K C 0.989 177.360 176.600 -0.382 0.000 1.042 116 K CA 1.239 57.320 56.287 -0.342 0.000 0.958 116 K CB -0.068 32.175 32.500 -0.427 0.000 0.766 116 K HN 0.272 nan 8.250 nan 0.000 0.474 117 Y N 1.332 121.385 120.300 -0.413 0.000 2.482 117 Y HA 0.168 4.718 4.550 -0.000 0.000 0.270 117 Y C 0.466 176.014 175.900 -0.587 0.000 1.152 117 Y CA -0.872 56.837 58.100 -0.652 0.000 1.292 117 Y CB 0.415 38.061 38.460 -1.358 0.000 1.070 117 Y HN -0.135 nan 8.280 nan 0.000 0.528 118 R N 0.645 120.980 120.500 -0.274 0.000 2.449 118 R HA -0.028 4.312 4.340 0.000 0.000 0.296 118 R C -0.611 175.581 176.300 -0.180 0.000 1.047 118 R CA 0.380 56.306 56.100 -0.291 0.000 1.018 118 R CB -0.202 29.961 30.300 -0.229 0.000 0.962 118 R HN 0.411 nan 8.270 nan 0.000 0.428 119 Y N -1.606 118.744 120.300 0.084 0.000 4.177 119 Y HA -0.326 4.224 4.550 -0.000 0.000 0.227 119 Y C 0.312 176.271 175.900 0.099 0.000 1.154 119 Y CA 0.280 58.429 58.100 0.081 0.000 1.887 119 Y CB -2.352 36.140 38.460 0.054 0.000 1.594 119 Y HN 0.731 nan 8.280 nan 0.000 0.668 120 H N 1.587 120.705 119.070 0.080 0.000 3.094 120 H HA 0.160 4.716 4.556 -0.000 0.000 0.320 120 H C 0.197 175.618 175.328 0.155 0.000 1.000 120 H CA 0.111 56.224 56.048 0.109 0.000 1.413 120 H CB 0.460 30.240 29.762 0.030 0.000 1.405 120 H HN 0.157 nan 8.280 nan 0.000 0.586 121 L N 6.354 127.461 121.223 -0.193 0.000 2.418 121 L HA -0.005 4.335 4.340 0.000 0.000 0.274 121 L C 1.773 178.555 176.870 -0.147 0.000 1.135 121 L CA 0.564 55.337 54.840 -0.113 0.000 0.870 121 L CB 0.673 42.669 42.059 -0.104 0.000 1.154 121 L HN 0.877 nan 8.230 nan 0.000 0.462 122 K N 3.529 123.911 120.400 -0.030 0.000 2.127 122 K HA -0.123 4.197 4.320 0.000 0.000 0.208 122 K C -1.257 175.318 176.600 -0.042 0.000 1.047 122 K CA 0.733 57.031 56.287 0.018 0.000 0.927 122 K CB -0.432 32.080 32.500 0.020 0.000 0.716 122 K HN 0.454 nan 8.250 nan 0.000 0.450 126 c N 3.699 122.465 118.600 0.277 0.000 2.632 126 c HA 0.348 4.918 4.570 0.000 0.000 0.415 126 c C 0.773 174.924 174.090 0.102 0.000 1.332 126 c CA -0.427 56.015 56.329 0.189 0.000 1.874 126 c CB -0.136 42.463 42.510 0.149 0.000 2.596 126 c HN 0.052 nan 8.230 nan 0.000 0.590 130 A N 3.185 126.038 122.820 0.055 0.000 2.386 130 A HA 0.239 4.559 4.320 0.000 0.000 0.248 130 A C -0.173 177.469 177.584 0.097 0.000 1.082 130 A CA -0.060 52.023 52.037 0.077 0.000 0.789 130 A CB 0.207 19.360 19.000 0.255 0.000 1.025 130 A HN 0.750 nan 8.150 nan 0.000 0.490 131 D N 1.277 121.714 120.400 0.060 0.000 2.368 131 D HA 0.435 5.075 4.640 0.000 0.000 0.240 131 D C -1.542 174.879 176.300 0.200 0.000 1.169 131 D CA 0.106 54.163 54.000 0.094 0.000 0.906 131 D CB 0.401 41.234 40.800 0.056 0.000 1.187 131 D HN 0.511 nan 8.370 nan 0.000 0.435 132 P HA 0.101 nan 4.420 nan 0.000 0.275 132 P C 0.198 177.562 177.300 0.106 0.000 1.227 132 P CA -0.320 62.838 63.100 0.098 0.000 0.781 132 P CB 0.392 32.124 31.700 0.054 0.000 0.906 133 c N 0.000 118.622 118.600 0.037 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.312 56.329 -0.029 0.000 1.963 133 c CB 0.000 42.446 42.510 -0.107 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568