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 2yu3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGQL DLLRSNTGLL YRIKDSQNAG KMKGSDNQEK LVYQIIEDAG DATA SEQUENCE NKGIWSRDVR YKSNLPLTEI NKILKNLESK KLIKAVKSVS GPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 1.648 117.348 115.700 0.000 0.000 2.508 2 S HA 0.350 4.821 4.470 0.000 0.000 0.284 2 S C 0.727 175.328 174.600 0.000 0.000 1.192 2 S CA -0.596 57.604 58.200 0.000 0.000 1.070 2 S CB 1.500 64.700 63.200 0.000 0.000 1.004 2 S HN -0.303 8.007 8.310 0.000 0.000 0.493 3 S N 4.070 119.771 115.700 0.000 0.000 2.329 3 S HA -0.077 4.393 4.470 0.000 0.000 0.215 3 S C 0.757 175.357 174.600 0.000 0.000 1.031 3 S CA 0.575 58.776 58.200 0.000 0.000 0.985 3 S CB 0.379 63.580 63.200 0.001 0.000 0.917 3 S HN 0.332 8.642 8.310 0.000 0.000 0.441 4 G N 1.191 109.991 108.800 0.000 0.000 2.591 4 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.278 4 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.278 4 G C -1.003 173.897 174.900 -0.000 0.000 1.293 4 G CA -0.673 44.427 45.100 -0.000 0.000 0.930 4 G HN -0.326 7.964 8.290 0.000 0.000 0.562 5 S N 0.449 116.148 115.700 -0.001 0.000 3.391 5 S HA -0.299 4.170 4.470 -0.001 0.000 0.458 5 S C -1.586 173.014 174.600 -0.001 0.000 0.812 5 S CA 0.650 58.849 58.200 -0.001 0.000 1.366 5 S CB 0.136 63.336 63.200 -0.001 0.000 0.943 5 S HN 0.060 8.370 8.310 -0.001 0.000 0.680 6 S N 3.461 119.160 115.700 -0.001 0.000 2.774 6 S HA 0.190 4.659 4.470 -0.001 0.000 0.297 6 S C -0.268 174.330 174.600 -0.002 0.000 1.143 6 S CA -0.112 58.087 58.200 -0.002 0.000 1.090 6 S CB 0.621 63.820 63.200 -0.001 0.000 1.019 6 S HN 0.023 8.332 8.310 -0.001 0.000 0.482 7 G N 5.068 113.866 108.800 -0.003 0.000 2.698 7 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.225 7 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.225 7 G C -1.423 173.475 174.900 -0.004 0.000 1.345 7 G CA -0.354 44.744 45.100 -0.004 0.000 0.871 7 G HN 0.038 8.326 8.290 -0.003 0.000 0.540 8 G N -1.984 106.814 108.800 -0.005 0.000 4.335 8 G HA2 0.047 4.005 3.960 -0.004 0.000 0.188 8 G HA3 0.047 4.005 3.960 -0.004 0.000 0.188 8 G C -1.557 173.340 174.900 -0.005 0.000 1.061 8 G CA 0.102 45.200 45.100 -0.004 0.000 1.014 8 G HN -0.106 8.180 8.290 -0.005 0.000 0.340 9 Q N 0.155 119.951 119.800 -0.006 0.000 2.353 9 Q HA 0.367 4.703 4.340 -0.007 0.000 0.275 9 Q C -1.808 174.187 176.000 -0.009 0.000 1.029 9 Q CA -0.130 55.669 55.803 -0.007 0.000 0.848 9 Q CB 2.103 30.837 28.738 -0.007 0.000 1.390 9 Q HN -0.079 8.187 8.270 -0.006 0.000 0.401 10 L N 3.628 124.845 121.223 -0.010 0.000 2.406 10 L HA 0.322 4.653 4.340 -0.013 0.000 0.272 10 L C -1.044 175.818 176.870 -0.014 0.000 0.980 10 L CA 0.219 55.052 54.840 -0.013 0.000 0.831 10 L CB 0.902 42.953 42.059 -0.013 0.000 1.253 10 L HN 0.232 8.456 8.230 -0.009 0.000 0.406 11 D N 5.136 125.526 120.400 -0.016 0.000 2.400 11 D HA 0.146 4.776 4.640 -0.016 0.000 0.272 11 D C -1.065 175.223 176.300 -0.021 0.000 1.220 11 D CA 0.067 54.057 54.000 -0.017 0.000 0.897 11 D CB 0.497 41.288 40.800 -0.014 0.000 1.134 11 D HN 0.078 8.438 8.370 -0.017 0.000 0.507 12 L N 1.655 122.864 121.223 -0.024 0.000 2.399 12 L HA 0.171 4.492 4.340 -0.032 0.000 0.265 12 L C -0.693 176.159 176.870 -0.029 0.000 1.089 12 L CA -0.294 54.528 54.840 -0.030 0.000 0.802 12 L CB 0.990 43.029 42.059 -0.034 0.000 1.180 12 L HN -0.059 8.158 8.230 -0.022 0.000 0.454 13 L N 0.658 121.860 121.223 -0.035 0.000 2.354 13 L HA 0.189 4.512 4.340 -0.027 0.000 0.269 13 L C -0.569 176.278 176.870 -0.039 0.000 1.005 13 L CA -0.571 54.250 54.840 -0.032 0.000 0.819 13 L CB 2.228 44.268 42.059 -0.030 0.000 1.311 13 L HN 0.052 8.258 8.230 -0.040 0.000 0.423 14 R N 2.943 123.423 120.500 -0.033 0.000 2.473 14 R HA -0.026 4.290 4.340 -0.040 0.000 0.315 14 R C -0.971 175.304 176.300 -0.043 0.000 0.972 14 R CA 1.047 57.126 56.100 -0.036 0.000 1.047 14 R CB -0.083 30.200 30.300 -0.027 0.000 0.932 14 R HN 0.404 8.657 8.270 -0.028 0.000 0.411 15 S N 2.840 118.506 115.700 -0.057 0.000 2.638 15 S HA 0.208 4.646 4.470 -0.054 0.000 0.274 15 S C -1.357 173.193 174.600 -0.084 0.000 1.157 15 S CA -0.808 57.352 58.200 -0.068 0.000 0.826 15 S CB 2.038 65.190 63.200 -0.081 0.000 1.139 15 S HN -0.020 8.253 8.310 -0.061 0.000 0.474 16 N N 0.125 118.772 118.700 -0.088 0.000 2.269 16 N HA 0.336 5.007 4.740 -0.115 0.000 0.304 16 N C -0.089 175.332 175.510 -0.149 0.000 1.072 16 N CA -0.142 52.848 53.050 -0.100 0.000 0.802 16 N CB 1.069 39.527 38.487 -0.048 0.000 1.348 16 N HN 0.145 8.479 8.380 -0.077 0.000 0.484 17 T N 2.552 116.957 114.554 -0.248 0.000 2.837 17 T HA 0.011 4.171 4.350 -0.317 0.000 0.248 17 T C 0.418 175.055 174.700 -0.104 0.000 1.033 17 T CA 0.698 62.575 62.100 -0.372 0.000 1.150 17 T CB 0.733 68.982 68.868 -1.031 0.000 0.865 17 T HN 0.312 8.397 8.240 -0.258 0.000 0.425 18 G N -0.200 108.634 108.800 0.056 0.000 2.181 18 G HA2 -0.116 3.937 3.960 0.155 0.000 0.098 18 G HA3 -0.116 3.991 3.960 0.243 0.000 0.098 18 G C -2.676 172.499 174.900 0.458 0.000 1.237 18 G CA -0.689 44.556 45.100 0.242 0.000 1.238 18 G HN -0.203 8.080 8.290 -0.011 0.000 0.468 19 L N 0.370 121.856 121.223 0.439 0.000 2.319 19 L HA 0.270 4.736 4.340 0.209 0.000 0.267 19 L C -1.927 174.993 176.870 0.084 0.000 1.011 19 L CA -0.927 54.061 54.840 0.247 0.000 0.818 19 L CB 3.158 45.300 42.059 0.139 0.000 1.316 19 L HN -0.046 8.422 8.230 0.396 0.000 0.432 20 L N -0.544 120.457 121.223 -0.370 0.000 2.344 20 L HA 0.330 4.268 4.340 -0.670 0.000 0.272 20 L C -2.082 174.566 176.870 -0.370 0.000 1.035 20 L CA -1.189 53.279 54.840 -0.621 0.000 0.807 20 L CB 2.910 44.400 42.059 -0.947 0.000 1.237 20 L HN -0.067 7.958 8.230 -0.342 0.000 0.442 21 Y N 1.261 121.389 120.300 -0.286 0.000 2.581 21 Y HA 0.238 4.698 4.550 -0.150 0.000 0.345 21 Y C -1.288 174.507 175.900 -0.176 0.000 1.036 21 Y CA -0.536 57.460 58.100 -0.174 0.000 1.042 21 Y CB 4.835 43.230 38.460 -0.108 0.000 1.289 21 Y HN -0.011 8.176 8.280 -0.154 0.000 0.471 22 R N -2.858 117.653 120.500 0.018 0.000 2.692 22 R HA 0.428 4.726 4.340 -0.070 0.000 0.269 22 R C -1.928 174.337 176.300 -0.058 0.000 1.030 22 R CA -1.258 54.809 56.100 -0.055 0.000 0.882 22 R CB 5.464 35.709 30.300 -0.092 0.000 1.250 22 R HN -0.033 8.277 8.270 0.068 0.000 0.465 23 I N -2.888 117.605 120.570 -0.129 0.000 2.713 23 I HA 0.455 4.544 4.170 -0.136 0.000 0.300 23 I C -0.916 175.176 176.117 -0.041 0.000 1.009 23 I CA -1.469 59.735 61.300 -0.160 0.000 1.305 23 I CB 0.810 38.582 38.000 -0.379 0.000 1.430 23 I HN 0.407 8.532 8.210 -0.141 0.000 0.546 24 K N 4.087 124.510 120.400 0.039 0.000 2.263 24 K HA 0.056 4.387 4.320 0.018 0.000 0.272 24 K C -0.335 176.307 176.600 0.071 0.000 1.033 24 K CA -0.471 55.846 56.287 0.050 0.000 0.884 24 K CB 0.488 33.026 32.500 0.062 0.000 1.107 24 K HN -0.101 8.208 8.250 0.098 0.000 0.460 25 D N 3.430 123.854 120.400 0.040 0.000 9.143 25 D HA -0.321 4.335 4.640 0.026 0.000 0.348 25 D C -1.141 175.197 176.300 0.063 0.000 2.867 25 D CA 1.620 55.646 54.000 0.043 0.000 2.085 25 D CB 0.515 41.342 40.800 0.044 0.000 1.165 25 D HN 0.230 8.612 8.370 0.020 0.000 1.153 26 S N -2.113 113.619 115.700 0.055 0.000 2.941 26 S HA 0.213 4.742 4.470 0.098 0.000 0.251 26 S C -0.621 174.013 174.600 0.056 0.000 1.029 26 S CA 0.462 58.700 58.200 0.065 0.000 1.062 26 S CB 0.990 64.215 63.200 0.041 0.000 0.977 26 S HN 0.182 8.516 8.310 0.040 0.000 0.552 27 Q N 1.079 120.909 119.800 0.050 0.000 2.477 27 Q HA 0.075 4.433 4.340 0.030 0.000 0.197 27 Q C -0.219 175.795 176.000 0.023 0.000 0.706 27 Q CA 0.915 56.737 55.803 0.031 0.000 0.900 27 Q CB 0.459 29.209 28.738 0.021 0.000 1.285 27 Q HN -0.042 8.262 8.270 0.055 0.000 0.504 28 N N 3.191 121.906 118.700 0.024 0.000 2.971 28 N HA -0.125 4.616 4.740 0.002 0.000 0.294 28 N C -2.220 173.296 175.510 0.010 0.000 1.210 28 N CA 0.184 53.242 53.050 0.013 0.000 1.157 28 N CB -0.591 37.905 38.487 0.015 0.000 1.450 28 N HN 0.073 8.470 8.380 0.029 0.000 0.527 29 A N 0.588 123.397 122.820 -0.019 0.000 2.483 29 A HA 0.102 4.364 4.320 -0.098 0.000 0.298 29 A C -1.318 176.170 177.584 -0.160 0.000 1.052 29 A CA 0.678 52.660 52.037 -0.090 0.000 0.978 29 A CB 0.758 19.738 19.000 -0.034 0.000 1.506 29 A HN -0.044 8.053 8.150 -0.019 0.042 0.388 30 G N 0.812 109.515 108.800 -0.161 0.000 4.783 30 G HA2 0.119 3.957 3.960 -0.203 0.000 0.225 30 G HA3 0.119 4.017 3.960 -0.103 0.000 0.225 30 G C -0.646 174.192 174.900 -0.104 0.000 1.572 30 G CA 0.400 45.413 45.100 -0.145 0.000 1.037 30 G HN -0.123 8.085 8.290 -0.137 0.000 0.487 31 K N -1.921 118.415 120.400 -0.107 0.000 2.485 31 K HA 0.142 4.426 4.320 -0.060 0.000 0.200 31 K C 0.167 176.725 176.600 -0.071 0.000 1.352 31 K CA -0.404 55.840 56.287 -0.071 0.000 0.953 31 K CB 0.640 33.109 32.500 -0.052 0.000 1.387 31 K HN -0.159 8.010 8.250 -0.136 0.000 0.512 32 M N -1.573 117.974 119.600 -0.087 0.000 7.319 32 M HA -0.431 4.006 4.480 -0.071 0.000 0.273 32 M C -0.510 175.766 176.300 -0.041 0.000 0.480 32 M CA 1.568 56.826 55.300 -0.070 0.000 1.311 32 M CB -0.694 31.861 32.600 -0.075 0.000 0.421 32 M HN -0.404 7.822 8.290 -0.107 0.000 0.240 33 K N -0.253 120.129 120.400 -0.029 0.000 3.152 33 K HA 0.137 4.445 4.320 -0.020 0.000 0.247 33 K C 0.652 177.243 176.600 -0.014 0.000 2.313 33 K CA 0.222 56.497 56.287 -0.019 0.000 1.484 33 K CB 1.187 33.679 32.500 -0.013 0.000 2.590 33 K HN 0.219 8.451 8.250 -0.030 0.000 0.508 34 G N 0.500 109.294 108.800 -0.010 0.000 2.713 34 G HA2 -0.019 3.937 3.960 -0.006 0.000 0.170 34 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.170 34 G C -0.131 174.765 174.900 -0.008 0.000 1.724 34 G CA 0.017 45.113 45.100 -0.006 0.000 0.892 34 G HN 0.122 8.406 8.290 -0.009 0.000 0.376 35 S N 1.606 117.303 115.700 -0.006 0.000 2.552 35 S HA -0.178 4.288 4.470 -0.006 0.000 0.289 35 S C -0.143 174.451 174.600 -0.010 0.000 1.304 35 S CA 1.152 59.348 58.200 -0.006 0.000 1.063 35 S CB 0.575 63.773 63.200 -0.003 0.000 0.848 35 S HN -0.179 8.284 8.310 -0.003 -0.155 0.499 36 D N 5.049 125.443 120.400 -0.010 0.000 2.355 36 D HA -0.030 4.598 4.640 -0.020 0.000 0.233 36 D C 1.165 177.459 176.300 -0.010 0.000 0.997 36 D CA 3.717 57.708 54.000 -0.014 0.000 0.920 36 D CB 0.513 41.305 40.800 -0.013 0.000 1.063 36 D HN 0.454 8.820 8.370 -0.008 0.000 0.465 37 N N -1.056 117.641 118.700 -0.006 0.000 2.368 37 N HA -0.013 4.727 4.740 -0.000 0.000 0.178 37 N C 1.907 177.419 175.510 0.003 0.000 1.021 37 N CA 2.356 55.406 53.050 -0.001 0.000 0.875 37 N CB -0.389 38.097 38.487 -0.002 0.000 1.020 37 N HN 0.122 8.498 8.380 -0.006 0.000 0.433 38 Q N -0.903 118.898 119.800 0.001 0.000 2.248 38 Q HA -0.289 4.051 4.340 0.001 0.000 0.208 38 Q C 1.470 177.474 176.000 0.007 0.000 0.984 38 Q CA 3.065 58.869 55.803 0.001 0.000 0.875 38 Q CB -0.484 28.253 28.738 -0.002 0.000 0.910 38 Q HN 0.601 8.870 8.270 -0.002 0.000 0.433 39 E N -2.693 117.512 120.200 0.009 0.000 2.127 39 E HA -0.077 4.286 4.350 0.023 0.000 0.191 39 E C 1.452 178.079 176.600 0.045 0.000 0.964 39 E CA 1.752 58.165 56.400 0.021 0.000 0.832 39 E CB -0.056 29.650 29.700 0.010 0.000 0.790 39 E HN 0.107 8.433 8.360 0.004 0.036 0.465 40 K N 0.653 121.069 120.400 0.027 0.000 2.211 40 K HA -0.282 4.067 4.320 0.048 0.000 0.204 40 K C 2.549 179.190 176.600 0.069 0.000 1.047 40 K CA 3.326 59.638 56.287 0.041 0.000 0.935 40 K CB -0.074 32.432 32.500 0.011 0.000 0.728 40 K HN -0.718 7.474 8.250 0.010 0.063 0.452 41 L N -1.754 119.496 121.223 0.045 0.000 2.217 41 L HA -0.203 4.161 4.340 0.040 0.000 0.211 41 L C 1.232 178.128 176.870 0.044 0.000 1.107 41 L CA 2.809 57.672 54.840 0.038 0.000 0.783 41 L CB 0.113 42.184 42.059 0.019 0.000 0.919 41 L HN -0.070 8.150 8.230 0.031 0.029 0.442 42 V N 0.293 120.238 119.914 0.051 0.000 2.331 42 V HA -0.291 3.836 4.120 0.012 0.000 0.242 42 V C 1.961 178.089 176.094 0.057 0.000 1.034 42 V CA 2.913 65.234 62.300 0.034 0.000 1.027 42 V CB -0.601 31.229 31.823 0.011 0.000 0.667 42 V HN -0.475 7.600 8.190 0.053 0.148 0.457 43 Y N 0.370 120.660 120.300 -0.016 0.000 2.241 43 Y HA -0.578 3.968 4.550 -0.006 0.000 0.286 43 Y C 2.015 177.915 175.900 0.000 0.000 1.166 43 Y CA 4.186 62.282 58.100 -0.006 0.000 1.203 43 Y CB -0.011 38.447 38.460 -0.003 0.000 0.977 43 Y HN -0.020 8.388 8.280 0.212 0.000 0.529 44 Q N -2.163 117.725 119.800 0.148 0.000 2.079 44 Q HA -0.310 4.102 4.340 0.120 0.000 0.200 44 Q C 2.636 178.637 176.000 0.002 0.000 0.974 44 Q CA 2.846 58.700 55.803 0.084 0.000 0.840 44 Q CB -0.367 28.419 28.738 0.081 0.000 0.898 44 Q HN -0.470 7.871 8.270 0.166 0.029 0.430 45 I N 0.008 120.576 120.570 -0.003 0.000 2.252 45 I HA -0.422 3.748 4.170 0.000 0.000 0.245 45 I C 2.131 178.219 176.117 -0.048 0.000 1.102 45 I CA 3.442 64.735 61.300 -0.012 0.000 1.385 45 I CB -0.014 37.990 38.000 0.006 0.000 1.064 45 I HN -0.569 7.564 8.210 0.015 0.086 0.414 46 I N -1.513 118.997 120.570 -0.099 0.000 2.315 46 I HA -0.540 3.580 4.170 -0.082 0.000 0.248 46 I C 1.784 177.782 176.117 -0.197 0.000 1.117 46 I CA 3.797 65.013 61.300 -0.141 0.000 1.404 46 I CB -0.309 37.584 38.000 -0.178 0.000 1.071 46 I HN -0.039 8.113 8.210 -0.097 0.000 0.419 47 E N 0.130 120.162 120.200 -0.280 0.000 2.072 47 E HA -0.380 3.798 4.350 -0.285 0.000 0.191 47 E C 2.151 178.688 176.600 -0.105 0.000 0.985 47 E CA 3.149 59.400 56.400 -0.248 0.000 0.801 47 E CB -0.181 29.377 29.700 -0.237 0.000 0.750 47 E HN -0.178 7.902 8.360 -0.295 0.103 0.452 48 D N 0.148 120.509 120.400 -0.065 0.000 2.221 48 D HA -0.223 4.406 4.640 -0.018 0.000 0.204 48 D C 1.089 177.373 176.300 -0.027 0.000 0.982 48 D CA 2.565 56.549 54.000 -0.027 0.000 0.857 48 D CB -0.154 40.641 40.800 -0.008 0.000 0.934 48 D HN -0.349 7.980 8.370 -0.069 0.000 0.475 49 A N -3.248 119.548 122.820 -0.040 0.000 1.969 49 A HA -0.140 4.172 4.320 -0.013 0.000 0.218 49 A C 0.758 178.317 177.584 -0.040 0.000 1.169 49 A CA 0.923 52.941 52.037 -0.033 0.000 0.635 49 A CB -0.099 18.876 19.000 -0.042 0.000 0.810 49 A HN -0.786 7.192 8.150 -0.058 0.137 0.445 50 G N -1.635 107.132 108.800 -0.055 0.000 2.620 50 G HA2 -0.541 3.387 3.960 -0.054 0.000 0.315 50 G HA3 -0.541 3.399 3.960 -0.034 0.000 0.315 50 G C 0.374 175.242 174.900 -0.053 0.000 1.179 50 G CA 1.719 46.790 45.100 -0.048 0.000 0.971 50 G HN -0.258 7.856 8.290 -0.071 0.134 0.544 51 N N 4.832 123.507 118.700 -0.041 0.000 2.395 51 N HA -0.110 4.598 4.740 -0.054 0.000 0.175 51 N C 1.499 176.976 175.510 -0.055 0.000 1.029 51 N CA 1.332 54.354 53.050 -0.046 0.000 0.897 51 N CB 0.219 38.686 38.487 -0.032 0.000 0.991 51 N HN 0.083 8.444 8.380 -0.031 0.000 0.441 52 K N -1.659 118.716 120.400 -0.042 0.000 2.209 52 K HA -0.172 4.129 4.320 -0.032 0.000 0.204 52 K C 0.464 177.015 176.600 -0.082 0.000 1.048 52 K CA 0.451 56.715 56.287 -0.038 0.000 0.940 52 K CB 0.285 32.782 32.500 -0.005 0.000 0.729 52 K HN -0.542 7.689 8.250 -0.032 0.000 0.451 53 G N -1.005 107.739 108.800 -0.093 0.000 2.901 53 G HA2 -0.297 3.656 3.960 -0.108 0.000 0.654 53 G HA3 -0.297 3.550 3.960 -0.202 -0.009 0.654 53 G C -1.514 173.306 174.900 -0.133 0.000 1.550 53 G CA -0.369 44.648 45.100 -0.138 0.000 0.978 53 G HN -0.789 7.429 8.290 -0.072 0.028 0.566 54 I N -0.434 120.069 120.570 -0.112 0.000 2.498 54 I HA 0.335 4.521 4.170 0.028 0.000 0.290 54 I C -0.990 175.117 176.117 -0.017 0.000 1.032 54 I CA -2.452 58.834 61.300 -0.024 0.000 1.073 54 I CB 3.411 41.431 38.000 0.034 0.000 1.251 54 I HN 0.142 8.298 8.210 -0.089 0.000 0.426 55 W N 6.779 128.116 121.300 0.062 0.000 2.170 55 W HA 0.217 5.152 4.660 0.122 -0.201 0.336 55 W C 1.474 178.038 176.519 0.074 0.000 1.283 55 W CA 0.416 57.809 57.345 0.080 0.000 1.224 55 W CB 0.377 29.861 29.460 0.040 0.000 1.132 55 W HN 0.378 8.807 8.180 0.415 0.000 0.571 56 S N 2.711 118.608 115.700 0.329 0.000 2.420 56 S HA -0.452 4.045 4.470 0.045 0.000 0.237 56 S C 1.894 176.579 174.600 0.142 0.000 1.023 56 S CA 3.483 61.780 58.200 0.163 0.000 0.991 56 S CB 0.028 63.329 63.200 0.169 0.000 0.792 56 S HN 0.272 8.830 8.310 0.412 0.000 0.488 57 R N -0.472 120.139 120.500 0.185 0.000 2.073 57 R HA -0.294 4.105 4.340 0.098 0.000 0.229 57 R C 1.384 177.751 176.300 0.113 0.000 1.120 57 R CA 3.450 59.617 56.100 0.111 0.000 0.967 57 R CB -0.374 29.952 30.300 0.043 0.000 0.862 57 R HN 0.355 8.756 8.270 0.271 0.032 0.436 58 D N -0.136 120.355 120.400 0.151 0.000 2.077 58 D HA -0.201 4.495 4.640 0.093 0.000 0.196 58 D C 2.272 178.658 176.300 0.144 0.000 0.986 58 D CA 3.341 57.424 54.000 0.139 0.000 0.829 58 D CB -0.431 40.478 40.800 0.182 0.000 0.983 58 D HN -0.756 7.660 8.370 0.229 0.091 0.453 59 V N 0.002 119.985 119.914 0.115 0.000 2.568 59 V HA -0.454 3.704 4.120 0.062 0.000 0.253 59 V C 1.305 177.437 176.094 0.064 0.000 1.072 59 V CA 3.402 65.741 62.300 0.064 0.000 1.084 59 V CB -0.079 31.747 31.823 0.006 0.000 0.676 59 V HN 0.035 8.305 8.190 0.134 0.000 0.469 60 R N -1.099 119.456 120.500 0.091 0.000 2.073 60 R HA -0.303 4.065 4.340 0.046 0.000 0.229 60 R C 1.841 178.221 176.300 0.133 0.000 1.120 60 R CA 3.133 59.287 56.100 0.091 0.000 0.967 60 R CB -0.341 30.018 30.300 0.099 0.000 0.862 60 R HN -0.680 7.514 8.270 0.107 0.140 0.436 61 Y N -0.175 120.134 120.300 0.015 0.000 2.145 61 Y HA -0.329 4.226 4.550 0.009 0.000 0.286 61 Y C 2.001 177.908 175.900 0.010 0.000 1.145 61 Y CA 3.199 61.306 58.100 0.012 0.000 1.148 61 Y CB 0.011 38.480 38.460 0.015 0.000 0.981 61 Y HN -0.568 7.801 8.280 0.293 0.087 0.507 62 K N -2.935 117.552 120.400 0.145 0.000 2.148 62 K HA -0.271 4.078 4.320 0.048 0.000 0.204 62 K C 1.842 178.452 176.600 0.016 0.000 1.050 62 K CA 2.367 58.692 56.287 0.064 0.000 0.942 62 K CB -0.080 32.465 32.500 0.074 0.000 0.724 62 K HN -0.393 7.974 8.250 0.195 0.000 0.446 63 S N -2.189 113.523 115.700 0.019 0.000 2.436 63 S HA -0.115 4.356 4.470 0.002 0.000 0.228 63 S C -0.175 174.412 174.600 -0.023 0.000 1.014 63 S CA 2.063 60.263 58.200 0.001 0.000 0.950 63 S CB 0.815 64.018 63.200 0.005 0.000 0.784 63 S HN -0.457 7.767 8.310 0.045 0.112 0.504 64 N N -1.716 116.956 118.700 -0.047 0.000 2.747 64 N HA -0.256 4.402 4.740 -0.137 0.000 0.249 64 N C -1.559 173.922 175.510 -0.048 0.000 1.107 64 N CA 1.315 54.314 53.050 -0.084 0.000 0.707 64 N CB -0.913 37.521 38.487 -0.088 0.000 1.054 64 N HN -0.247 7.969 8.380 -0.037 0.141 0.555 65 L N -1.718 119.491 121.223 -0.024 0.000 2.346 65 L HA 0.502 4.832 4.340 -0.017 0.000 0.274 65 L C -2.493 174.377 176.870 -0.000 0.000 1.007 65 L CA -3.136 51.696 54.840 -0.013 0.000 0.818 65 L CB 1.105 43.158 42.059 -0.009 0.000 1.284 65 L HN -0.829 7.375 8.230 -0.013 0.018 0.424 66 P HA 0.103 4.532 4.420 0.016 0.000 0.272 66 P C 0.366 177.674 177.300 0.013 0.000 1.230 66 P CA -1.123 61.983 63.100 0.009 0.000 0.788 66 P CB 0.779 32.482 31.700 0.005 0.000 0.949 67 L N -2.362 118.873 121.223 0.020 0.000 2.081 67 L HA -0.297 4.056 4.340 0.021 0.000 0.212 67 L C 1.843 178.721 176.870 0.013 0.000 1.080 67 L CA 3.742 58.594 54.840 0.020 0.000 0.754 67 L CB -1.141 40.934 42.059 0.026 0.000 0.893 67 L HN 0.221 8.466 8.230 0.024 0.000 0.433 68 T N -2.012 112.548 114.554 0.011 0.000 2.849 68 T HA -0.389 3.967 4.350 0.010 0.000 0.270 68 T C 1.511 176.213 174.700 0.004 0.000 1.066 68 T CA 3.761 65.866 62.100 0.008 0.000 1.130 68 T CB -0.494 68.379 68.868 0.007 0.000 0.864 68 T HN 0.032 8.267 8.240 0.012 0.012 0.481 69 E N 0.113 120.314 120.200 0.001 0.000 2.045 69 E HA -0.064 4.285 4.350 -0.002 0.000 0.190 69 E C 2.346 178.940 176.600 -0.010 0.000 0.968 69 E CA 2.292 58.690 56.400 -0.003 0.000 0.813 69 E CB 0.259 29.956 29.700 -0.005 0.000 0.780 69 E HN -0.380 7.827 8.360 0.003 0.155 0.455 70 I N -0.015 120.547 120.570 -0.013 0.000 2.248 70 I HA -0.491 3.653 4.170 -0.042 0.000 0.248 70 I C 1.854 177.947 176.117 -0.039 0.000 1.107 70 I CA 2.663 63.943 61.300 -0.033 0.000 1.373 70 I CB -1.548 36.435 38.000 -0.030 0.000 1.055 70 I HN 0.155 8.362 8.210 -0.006 0.000 0.418 71 N N -1.212 117.480 118.700 -0.014 0.000 2.205 71 N HA -0.314 4.425 4.740 -0.001 0.000 0.186 71 N C 1.961 177.471 175.510 -0.001 0.000 1.015 71 N CA 3.024 56.073 53.050 -0.001 0.000 0.862 71 N CB -0.550 37.945 38.487 0.013 0.000 0.986 71 N HN 0.364 8.617 8.380 -0.005 0.123 0.429 72 K N 0.215 120.613 120.400 -0.003 0.000 2.137 72 K HA -0.088 4.237 4.320 0.008 0.000 0.202 72 K C 2.002 178.599 176.600 -0.005 0.000 1.052 72 K CA 2.389 58.676 56.287 0.001 0.000 0.961 72 K CB 0.320 32.821 32.500 0.002 0.000 0.741 72 K HN -0.391 7.721 8.250 -0.005 0.135 0.452 73 I N 0.792 121.352 120.570 -0.018 0.000 2.113 73 I HA -0.477 3.689 4.170 -0.007 0.000 0.238 73 I C 1.856 177.949 176.117 -0.039 0.000 1.070 73 I CA 4.380 65.666 61.300 -0.023 0.000 1.332 73 I CB 0.103 38.085 38.000 -0.030 0.000 1.044 73 I HN 0.066 8.192 8.210 -0.021 0.071 0.402 74 L N -2.655 118.507 121.223 -0.101 0.000 2.129 74 L HA -0.444 3.753 4.340 -0.239 0.000 0.212 74 L C 2.470 179.330 176.870 -0.016 0.000 1.087 74 L CA 3.147 57.874 54.840 -0.188 0.000 0.757 74 L CB -0.713 41.110 42.059 -0.393 0.000 0.896 74 L HN 0.236 8.298 8.230 -0.105 0.105 0.434 75 K N -2.581 117.829 120.400 0.017 0.000 2.186 75 K HA -0.262 4.113 4.320 0.092 0.000 0.202 75 K C 1.966 178.594 176.600 0.047 0.000 1.052 75 K CA 3.089 59.409 56.287 0.055 0.000 0.965 75 K CB -0.260 32.266 32.500 0.044 0.000 0.746 75 K HN -0.512 7.625 8.250 -0.006 0.109 0.457 76 N N 0.962 119.680 118.700 0.029 0.000 2.028 76 N HA -0.266 4.489 4.740 0.025 0.000 0.194 76 N C 2.109 177.644 175.510 0.041 0.000 1.050 76 N CA 3.417 56.484 53.050 0.028 0.000 0.848 76 N CB 0.093 38.590 38.487 0.016 0.000 1.038 76 N HN -0.282 7.900 8.380 0.016 0.207 0.423 77 L N -1.259 119.997 121.223 0.055 0.000 2.081 77 L HA -0.385 3.998 4.340 0.071 0.000 0.212 77 L C 1.598 178.524 176.870 0.094 0.000 1.080 77 L CA 3.488 58.380 54.840 0.087 0.000 0.754 77 L CB -0.373 41.767 42.059 0.135 0.000 0.893 77 L HN -0.130 8.127 8.230 0.044 0.000 0.433 78 E N -0.540 119.720 120.200 0.100 0.000 2.023 78 E HA -0.405 4.010 4.350 0.109 0.000 0.196 78 E C 3.073 179.711 176.600 0.063 0.000 1.003 78 E CA 3.005 59.464 56.400 0.098 0.000 0.809 78 E CB -0.521 29.248 29.700 0.116 0.000 0.755 78 E HN -0.652 7.751 8.360 0.098 0.015 0.449 79 S N -0.520 115.210 115.700 0.051 0.000 2.383 79 S HA -0.226 4.263 4.470 0.032 0.000 0.229 79 S C 1.822 176.439 174.600 0.029 0.000 1.030 79 S CA 2.894 61.115 58.200 0.034 0.000 1.002 79 S CB -0.040 63.177 63.200 0.028 0.000 0.829 79 S HN -0.523 7.819 8.310 0.054 0.000 0.467 80 K N -2.544 117.876 120.400 0.032 0.000 2.442 80 K HA -0.105 4.224 4.320 0.014 0.000 0.198 80 K C -0.678 175.939 176.600 0.028 0.000 1.042 80 K CA 0.234 56.534 56.287 0.023 0.000 0.958 80 K CB 0.343 32.853 32.500 0.017 0.000 0.766 80 K HN -0.666 7.511 8.250 0.039 0.097 0.474 81 K N -3.160 117.265 120.400 0.041 0.000 3.129 81 K HA -0.332 4.073 4.320 0.045 -0.058 0.273 81 K C -0.351 176.283 176.600 0.056 0.000 1.123 81 K CA 1.213 57.525 56.287 0.042 0.000 0.800 81 K CB -2.167 30.349 32.500 0.026 0.000 1.238 81 K HN -0.108 7.960 8.250 0.047 0.211 0.492 82 L N -5.546 115.727 121.223 0.084 0.000 2.408 82 L HA 0.033 4.431 4.340 0.097 0.000 0.215 82 L C -0.234 176.760 176.870 0.208 0.000 1.081 82 L CA 0.943 55.861 54.840 0.130 0.000 0.840 82 L CB 1.424 43.548 42.059 0.108 0.000 1.002 82 L HN -0.566 7.699 8.230 0.086 0.017 0.468 83 I N -8.784 111.887 120.570 0.167 0.000 3.264 83 I HA 0.280 4.630 4.170 0.110 -0.114 0.309 83 I C -2.427 173.735 176.117 0.075 0.000 1.099 83 I CA -1.879 59.499 61.300 0.129 0.000 0.989 83 I CB 2.794 40.882 38.000 0.147 0.000 1.250 83 I HN -0.985 7.310 8.210 0.142 0.000 0.478 84 K N -2.267 118.155 120.400 0.036 0.000 2.541 84 K HA 0.475 4.789 4.320 -0.010 0.000 0.250 84 K C -1.896 174.645 176.600 -0.097 0.000 0.950 84 K CA -1.770 54.505 56.287 -0.020 0.000 0.805 84 K CB 2.512 34.992 32.500 -0.034 0.000 1.166 84 K HN 0.489 8.648 8.250 0.032 0.110 0.430 85 A N 4.256 126.968 122.820 -0.181 0.000 2.354 85 A HA -0.043 3.851 4.320 -0.709 0.000 0.269 85 A C -0.661 176.714 177.584 -0.349 0.000 1.109 85 A CA -0.523 51.236 52.037 -0.462 0.000 0.800 85 A CB 0.686 19.372 19.000 -0.524 0.000 1.045 85 A HN 0.339 8.421 8.150 -0.114 0.000 0.489 86 V N 0.201 119.865 119.914 -0.416 0.000 2.482 86 V HA 0.365 4.355 4.120 -0.218 0.000 0.295 86 V C -1.942 173.980 176.094 -0.288 0.000 1.026 86 V CA -2.350 59.778 62.300 -0.287 0.000 0.856 86 V CB 1.798 33.471 31.823 -0.250 0.000 1.001 86 V HN 0.038 7.875 8.190 -0.588 0.000 0.424 87 K N 6.122 126.405 120.400 -0.195 0.000 2.201 87 K HA 0.189 4.420 4.320 -0.148 0.000 0.278 87 K C -0.262 176.282 176.600 -0.092 0.000 1.027 87 K CA -0.693 55.514 56.287 -0.133 0.000 0.909 87 K CB 0.112 32.562 32.500 -0.084 0.000 1.062 87 K HN -0.057 8.094 8.250 -0.165 0.000 0.465 88 S N 2.814 118.484 115.700 -0.050 0.000 2.576 88 S HA -0.030 4.425 4.470 -0.026 0.000 0.276 88 S C 0.339 174.959 174.600 0.033 0.000 1.339 88 S CA -0.011 58.197 58.200 0.014 0.000 1.039 88 S CB 1.040 64.334 63.200 0.158 0.000 0.902 88 S HN 0.212 8.501 8.310 -0.034 0.000 0.516 89 V N 1.248 121.179 119.914 0.030 0.000 2.649 89 V HA -0.027 4.102 4.120 0.016 0.000 0.248 89 V C -0.710 175.407 176.094 0.038 0.000 1.054 89 V CA 1.456 63.770 62.300 0.024 0.000 1.073 89 V CB 0.373 32.203 31.823 0.013 0.000 0.699 89 V HN 0.188 8.395 8.190 0.028 0.000 0.463 90 S N -1.899 113.836 115.700 0.057 0.000 2.382 90 S HA 0.074 4.573 4.470 0.048 0.000 0.228 90 S C -0.262 174.383 174.600 0.076 0.000 0.996 90 S CA -0.489 57.744 58.200 0.054 0.000 1.094 90 S CB 1.511 64.732 63.200 0.034 0.000 1.209 90 S HN -0.761 7.591 8.310 0.071 0.000 0.420 91 G N 3.944 112.797 108.800 0.089 0.000 2.552 91 G HA2 -0.076 3.980 3.960 0.161 0.000 0.216 91 G HA3 -0.076 3.911 3.960 0.045 0.000 0.216 91 G C -1.048 173.862 174.900 0.016 0.000 1.240 91 G CA 0.347 45.494 45.100 0.079 0.000 0.796 91 G HN 0.574 8.914 8.290 0.083 0.000 0.568 92 P HA 0.117 4.515 4.420 -0.037 0.000 0.273 92 P C -1.073 176.224 177.300 -0.004 0.000 1.250 92 P CA -0.797 62.291 63.100 -0.020 0.000 0.793 92 P CB 1.027 32.713 31.700 -0.023 0.000 1.011 93 S N -1.184 114.511 115.700 -0.009 0.000 2.341 93 S HA -0.099 4.374 4.470 0.004 0.000 0.216 93 S C 0.360 174.959 174.600 -0.002 0.000 1.034 93 S CA 1.619 59.818 58.200 -0.002 0.000 0.964 93 S CB -0.037 63.160 63.200 -0.005 0.000 0.882 93 S HN 0.026 8.325 8.310 -0.017 0.000 0.469 94 S N 4.437 120.133 115.700 -0.006 0.000 2.611 94 S HA -0.118 4.349 4.470 -0.003 0.000 0.317 94 S C 0.004 174.603 174.600 -0.002 0.000 1.208 94 S CA 0.414 58.611 58.200 -0.005 0.000 1.217 94 S CB -0.210 62.985 63.200 -0.008 0.000 1.085 94 S HN -0.282 8.022 8.310 -0.010 0.000 0.529 95 G N 0.000 108.800 108.800 0.000 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 95 G CA 0.000 45.101 45.100 0.002 0.000 0.502 95 G HN 0.000 8.290 8.290 0.000 0.000 0.925