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 2di8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIGD ARRAKVYGRG LSEGRTFEMS DFIVDTRDAG YGGISLAVEG DATA SEQUENCE PSKVDIQTED LEDGTCKVSY FPTVPGVYIV STKFADEHVP GSPFTVKISG DATA SEQUENCE EGRVKSGPSS G 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 3.948 3.960 -0.019 0.000 0.244 1 G C 0.000 174.885 174.900 -0.025 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 S N -0.256 115.427 115.700 -0.028 0.000 2.325 2 S HA 0.025 4.474 4.470 -0.035 0.000 0.214 2 S C 0.471 175.034 174.600 -0.061 0.000 1.031 2 S CA 0.281 58.458 58.200 -0.038 0.000 0.972 2 S CB 0.416 63.597 63.200 -0.031 0.000 0.908 2 S HN 0.013 8.310 8.310 -0.023 0.000 0.453 3 S N 3.169 118.830 115.700 -0.064 0.000 2.558 3 S HA -0.147 4.237 4.470 -0.143 0.000 0.291 3 S C 0.143 174.693 174.600 -0.083 0.000 1.306 3 S CA 0.779 58.923 58.200 -0.093 0.000 1.056 3 S CB 0.639 63.800 63.200 -0.065 0.000 0.836 3 S HN -0.178 8.104 8.310 -0.047 0.000 0.504 4 G N 1.903 110.637 108.800 -0.109 0.000 2.593 4 G HA2 -0.063 3.861 3.960 -0.059 0.000 0.103 4 G HA3 -0.063 3.858 3.960 -0.065 0.000 0.103 4 G C -1.419 173.428 174.900 -0.088 0.000 1.103 4 G CA -0.390 44.662 45.100 -0.079 0.000 1.109 4 G HN -0.107 8.086 8.290 -0.161 0.000 0.516 5 S N 1.732 117.392 115.700 -0.066 0.000 2.558 5 S HA -0.066 4.381 4.470 -0.038 0.000 0.297 5 S C -0.199 174.355 174.600 -0.077 0.000 1.283 5 S CA 0.208 58.376 58.200 -0.053 0.000 1.044 5 S CB 0.617 63.795 63.200 -0.037 0.000 0.789 5 S HN -0.135 8.142 8.310 -0.055 0.000 0.500 6 S N 1.808 117.483 115.700 -0.041 0.000 2.531 6 S HA -0.071 4.364 4.470 -0.057 0.000 0.279 6 S C 0.427 175.028 174.600 0.001 0.000 1.305 6 S CA 0.439 58.628 58.200 -0.018 0.000 1.058 6 S CB 0.664 63.881 63.200 0.028 0.000 0.899 6 S HN -0.059 8.237 8.310 -0.023 0.000 0.493 7 G N 4.934 113.745 108.800 0.018 0.000 4.291 7 G HA2 0.303 4.295 3.960 0.052 0.000 0.304 7 G HA3 0.303 4.291 3.960 0.047 0.000 0.304 7 G C -1.516 173.501 174.900 0.195 0.000 1.264 7 G CA -1.174 43.973 45.100 0.079 0.000 1.039 7 G HN 0.431 8.708 8.290 -0.021 0.000 0.578 8 I N 0.400 121.060 120.570 0.149 0.000 2.948 8 I HA -0.341 3.967 4.170 0.065 -0.099 0.303 8 I C 0.750 176.930 176.117 0.105 0.000 1.224 8 I CA 1.548 62.899 61.300 0.085 0.000 1.442 8 I CB 0.078 38.086 38.000 0.014 0.000 1.328 8 I HN -0.343 7.868 8.210 0.112 0.066 0.578 9 G N 6.057 114.922 108.800 0.109 0.000 3.119 9 G HA2 0.324 4.429 3.960 0.202 0.000 0.206 9 G HA3 0.324 4.578 3.960 0.497 0.004 0.206 9 G C -2.464 172.586 174.900 0.250 0.000 1.313 9 G CA -1.147 44.116 45.100 0.271 0.000 1.010 9 G HN 0.102 8.353 8.290 -0.066 0.000 0.578 10 D N -1.160 119.464 120.400 0.373 0.000 2.788 10 D HA 0.160 4.923 4.640 0.205 0.000 0.247 10 D C -0.122 176.378 176.300 0.333 0.000 1.236 10 D CA -0.171 53.990 54.000 0.268 0.000 0.898 10 D CB 2.581 43.470 40.800 0.147 0.000 1.401 10 D HN -0.611 7.998 8.370 0.397 0.000 0.549 11 A N 5.504 128.548 122.820 0.373 0.000 1.927 11 A HA -0.383 4.156 4.320 0.363 0.000 0.220 11 A C 1.293 178.955 177.584 0.131 0.000 1.185 11 A CA 3.681 55.897 52.037 0.298 0.000 0.639 11 A CB -0.129 19.014 19.000 0.239 0.000 0.820 11 A HN 0.838 9.169 8.150 0.302 0.000 0.451 12 R N -4.414 116.159 120.500 0.121 0.000 2.185 12 R HA -0.359 4.033 4.340 0.087 0.000 0.247 12 R C 1.004 177.341 176.300 0.062 0.000 1.159 12 R CA 2.446 58.598 56.100 0.086 0.000 0.988 12 R CB -0.966 29.381 30.300 0.077 0.000 0.871 12 R HN 0.047 8.391 8.270 0.135 0.007 0.458 13 R N -3.318 117.215 120.500 0.055 0.000 2.140 13 R HA 0.012 4.372 4.340 0.032 0.000 0.213 13 R C 0.385 176.665 176.300 -0.033 0.000 1.059 13 R CA 0.114 56.228 56.100 0.023 0.000 1.000 13 R CB 0.403 30.724 30.300 0.034 0.000 0.910 13 R HN -0.083 8.059 8.270 0.085 0.179 0.455 14 A N 0.230 122.986 122.820 -0.106 0.000 2.520 14 A HA -0.053 4.283 4.320 -0.254 -0.169 0.245 14 A C -0.424 177.112 177.584 -0.080 0.000 1.072 14 A CA 0.372 52.284 52.037 -0.209 0.000 0.761 14 A CB 0.932 19.696 19.000 -0.392 0.000 1.004 14 A HN -0.343 7.645 8.150 -0.072 0.119 0.499 15 K N 3.392 123.752 120.400 -0.067 0.000 2.259 15 K HA 0.357 4.713 4.320 0.060 0.000 0.249 15 K C -1.428 175.107 176.600 -0.109 0.000 0.942 15 K CA -1.391 54.908 56.287 0.020 0.000 0.816 15 K CB 3.385 35.983 32.500 0.164 0.000 1.155 15 K HN 0.319 8.519 8.250 -0.107 -0.014 0.428 16 V N -1.859 118.029 119.914 -0.044 0.000 2.569 16 V HA 0.863 4.917 4.120 -0.412 -0.181 0.301 16 V C -0.958 175.133 176.094 -0.005 0.000 1.044 16 V CA -2.409 59.786 62.300 -0.174 0.000 0.874 16 V CB 1.713 33.437 31.823 -0.165 0.000 1.002 16 V HN 0.148 8.404 8.190 0.111 0.000 0.424 17 Y N 2.070 122.457 120.300 0.145 0.000 2.588 17 Y HA 0.590 5.216 4.550 0.127 0.000 0.343 17 Y C -1.818 174.185 175.900 0.171 0.000 1.065 17 Y CA -1.621 56.558 58.100 0.132 0.000 1.038 17 Y CB 1.809 40.323 38.460 0.090 0.000 1.297 17 Y HN -0.153 7.673 8.280 -0.756 0.000 0.467 18 G N -0.186 108.815 108.800 0.335 0.000 2.470 18 G HA2 -0.163 3.959 3.960 0.269 0.000 0.145 18 G HA3 -0.163 3.989 3.960 0.319 0.000 0.145 18 G C -1.443 173.574 174.900 0.195 0.000 1.223 18 G CA 0.611 45.876 45.100 0.276 0.000 1.058 18 G HN -0.312 8.158 8.290 0.300 0.000 0.469 19 R N 1.755 122.369 120.500 0.190 0.000 2.412 19 R HA 0.379 4.789 4.340 0.116 0.000 0.212 19 R C 0.777 177.170 176.300 0.154 0.000 0.878 19 R CA -0.539 55.643 56.100 0.137 0.000 1.022 19 R CB 2.165 32.525 30.300 0.100 0.000 1.265 19 R HN -0.176 8.237 8.270 0.238 0.000 0.620 20 G N -0.704 108.238 108.800 0.236 0.000 3.379 20 G HA2 0.019 4.149 3.960 0.284 0.000 0.253 20 G HA3 0.019 4.294 3.960 0.525 0.000 0.253 20 G C -0.220 174.762 174.900 0.137 0.000 1.262 20 G CA 0.815 46.107 45.100 0.319 0.000 0.959 20 G HN -0.518 7.951 8.290 0.299 0.000 0.524 21 L N -4.003 117.254 121.223 0.056 0.000 2.840 21 L HA 0.169 4.514 4.340 0.009 0.000 0.249 21 L C -0.575 176.345 176.870 0.084 0.000 1.119 21 L CA 0.021 54.888 54.840 0.044 0.000 0.930 21 L CB 0.605 42.698 42.059 0.057 0.000 1.295 21 L HN -0.376 7.797 8.230 0.105 0.119 0.534 22 S N -2.822 112.918 115.700 0.066 0.000 3.066 22 S HA 0.226 4.693 4.470 -0.005 0.000 0.235 22 S C -0.579 174.050 174.600 0.049 0.000 0.995 22 S CA 1.210 59.429 58.200 0.032 0.000 0.835 22 S CB 2.933 66.150 63.200 0.028 0.000 0.814 22 S HN -0.560 7.801 8.310 0.085 0.000 0.594 23 E N -1.044 119.196 120.200 0.066 0.000 2.412 23 E HA 0.496 4.888 4.350 0.069 0.000 0.255 23 E C -1.116 175.542 176.600 0.097 0.000 0.933 23 E CA -1.776 54.666 56.400 0.071 0.000 0.823 23 E CB 3.241 32.972 29.700 0.051 0.000 1.352 23 E HN -0.897 7.505 8.360 0.071 0.000 0.406 24 G N -3.305 105.549 108.800 0.089 0.000 2.349 24 G HA2 0.273 4.273 3.960 0.066 0.000 0.294 24 G HA3 0.273 4.314 3.960 0.135 0.000 0.294 24 G C -2.623 172.318 174.900 0.067 0.000 1.380 24 G CA 0.610 45.764 45.100 0.090 0.000 0.811 24 G HN -0.413 7.922 8.290 0.075 0.000 0.519 25 R N -2.339 118.184 120.500 0.038 0.000 2.707 25 R HA 0.702 5.299 4.340 0.049 -0.229 0.272 25 R C -0.963 175.336 176.300 -0.002 0.000 1.011 25 R CA -1.371 54.745 56.100 0.027 0.000 0.893 25 R CB 5.449 35.757 30.300 0.013 0.000 1.233 25 R HN 0.241 8.519 8.270 0.013 0.000 0.464 26 T N 0.667 115.238 114.554 0.028 0.000 2.900 26 T HA -0.179 4.197 4.350 0.043 0.000 0.307 26 T C 0.578 175.309 174.700 0.051 0.000 1.065 26 T CA 0.949 63.083 62.100 0.057 0.000 1.105 26 T CB 0.316 69.240 68.868 0.093 0.000 0.979 26 T HN -0.115 8.147 8.240 0.037 0.000 0.544 27 F N -0.760 118.902 119.950 -0.479 0.000 3.048 27 F HA -0.379 3.335 4.527 -1.448 -0.055 0.269 27 F C -1.055 174.377 175.800 -0.613 0.000 0.960 27 F CA 1.681 59.262 58.000 -0.699 0.000 0.909 27 F CB -2.353 36.587 39.000 -0.100 0.000 0.837 27 F HN 0.195 8.418 8.300 0.055 0.111 0.768 28 E N -1.925 117.884 120.200 -0.652 0.000 2.281 28 E HA 0.126 4.527 4.350 0.085 0.000 0.266 28 E C -1.619 174.858 176.600 -0.204 0.000 0.893 28 E CA -2.193 54.095 56.400 -0.186 0.000 0.798 28 E CB 2.863 32.515 29.700 -0.080 0.000 1.245 28 E HN -0.690 7.154 8.360 -0.845 0.008 0.410 29 M N 7.715 127.402 119.600 0.146 0.000 2.474 29 M HA -0.144 4.583 4.480 0.071 -0.203 0.352 29 M C -0.552 175.639 176.300 -0.181 0.000 1.690 29 M CA 1.045 56.380 55.300 0.058 0.000 1.112 29 M CB 0.139 32.803 32.600 0.107 0.000 2.062 29 M HN 0.280 8.786 8.290 0.360 0.000 0.461 30 S N 7.953 123.353 115.700 -0.499 0.000 2.566 30 S HA 0.257 4.623 4.470 -0.174 0.000 0.324 30 S C -1.469 172.945 174.600 -0.309 0.000 1.081 30 S CA -0.868 57.086 58.200 -0.410 0.000 1.105 30 S CB 1.525 64.469 63.200 -0.426 0.000 0.981 30 S HN 0.143 7.956 8.310 -0.828 0.000 0.464 31 D N 3.738 124.106 120.400 -0.054 0.000 2.525 31 D HA 0.828 5.568 4.640 0.007 -0.096 0.249 31 D C -1.406 175.005 176.300 0.185 0.000 1.072 31 D CA -1.538 52.459 54.000 -0.004 0.000 1.067 31 D CB 2.951 43.682 40.800 -0.116 0.000 1.282 31 D HN 0.029 8.376 8.370 -0.038 0.000 0.587 32 F N -7.612 112.344 119.950 0.009 0.000 2.741 32 F HA 0.321 4.863 4.527 0.025 0.000 0.311 32 F C -2.605 173.152 175.800 -0.072 0.000 1.149 32 F CA -0.872 57.125 58.000 -0.005 0.000 0.930 32 F CB 2.450 41.453 39.000 0.005 0.000 1.312 32 F HN 0.076 8.027 8.300 -0.582 0.000 0.450 33 I N -1.298 119.297 120.570 0.040 0.000 2.488 33 I HA 0.289 4.466 4.170 -0.167 -0.107 0.299 33 I C -0.953 174.992 176.117 -0.286 0.000 0.984 33 I CA -2.172 59.029 61.300 -0.167 0.000 1.250 33 I CB 2.079 40.008 38.000 -0.118 0.000 1.389 33 I HN 0.584 8.878 8.210 0.139 0.000 0.488 34 V N 5.436 125.198 119.914 -0.253 0.000 2.340 34 V HA 0.271 4.360 4.120 -0.275 -0.135 0.277 34 V C -1.497 174.459 176.094 -0.231 0.000 1.017 34 V CA -1.413 60.748 62.300 -0.232 0.000 0.820 34 V CB 1.248 32.989 31.823 -0.136 0.000 1.028 34 V HN 0.168 8.234 8.190 -0.207 0.000 0.436 35 D N 7.081 127.326 120.400 -0.258 0.000 2.346 35 D HA -0.032 4.559 4.640 -0.081 0.000 0.260 35 D C -0.400 175.784 176.300 -0.194 0.000 1.252 35 D CA 0.673 54.597 54.000 -0.126 0.000 0.895 35 D CB 0.855 41.668 40.800 0.023 0.000 1.097 35 D HN 0.572 8.628 8.370 -0.382 0.084 0.489 36 T N 3.809 118.239 114.554 -0.206 0.000 2.958 36 T HA 0.123 4.148 4.350 -0.542 0.000 0.256 36 T C 1.118 175.709 174.700 -0.181 0.000 0.983 36 T CA 0.901 62.786 62.100 -0.358 0.000 0.924 36 T CB 1.565 70.191 68.868 -0.403 0.000 1.136 36 T HN -0.101 8.059 8.240 -0.134 0.000 0.506 37 R N 0.809 121.268 120.500 -0.068 0.000 2.127 37 R HA -0.274 4.084 4.340 0.030 0.000 0.238 37 R C 0.567 176.869 176.300 0.004 0.000 1.134 37 R CA 2.718 58.817 56.100 -0.002 0.000 0.975 37 R CB -0.985 29.324 30.300 0.014 0.000 0.865 37 R HN -0.023 8.208 8.270 -0.065 0.000 0.447 38 D N -2.864 117.525 120.400 -0.019 0.000 2.317 38 D HA -0.064 4.587 4.640 0.017 0.000 0.211 38 D C -0.209 176.090 176.300 -0.001 0.000 0.966 38 D CA 1.794 55.794 54.000 -0.001 0.000 0.876 38 D CB 0.318 41.121 40.800 0.005 0.000 0.927 38 D HN -0.282 8.041 8.370 -0.040 0.023 0.519 39 A N -3.349 119.443 122.820 -0.048 0.000 1.881 39 A HA -0.023 4.321 4.320 0.039 0.000 0.210 39 A C 0.009 177.685 177.584 0.153 0.000 1.239 39 A CA 1.388 53.425 52.037 -0.000 0.000 0.629 39 A CB 1.397 20.245 19.000 -0.254 0.000 0.906 39 A HN -0.317 7.572 8.150 -0.107 0.197 0.460 40 G N -3.052 105.867 108.800 0.198 0.000 2.272 40 G HA2 -0.126 3.952 3.960 0.196 0.000 0.068 40 G HA3 -0.126 4.008 3.960 0.290 0.000 0.068 40 G C -2.627 172.537 174.900 0.439 0.000 1.073 40 G CA -0.042 45.230 45.100 0.286 0.000 1.154 40 G HN -0.236 8.107 8.290 0.088 0.000 0.429 41 Y N 1.559 122.027 120.300 0.279 0.000 2.633 41 Y HA 0.397 5.101 4.550 0.257 0.000 0.339 41 Y C -1.888 173.999 175.900 -0.023 0.000 1.045 41 Y CA -1.646 56.565 58.100 0.186 0.000 1.098 41 Y CB 3.651 42.152 38.460 0.069 0.000 1.296 41 Y HN 0.329 8.818 8.280 0.396 0.029 0.494 42 G N -0.998 107.286 108.800 -0.860 0.000 2.347 42 G HA2 -0.194 3.412 3.960 -0.591 0.000 0.321 42 G HA3 -0.194 3.198 3.960 -0.947 0.000 0.321 42 G C -2.034 172.476 174.900 -0.649 0.000 1.412 42 G CA -0.562 44.069 45.100 -0.782 0.000 0.990 42 G HN 0.002 7.155 8.290 -1.896 0.000 0.637 43 G N -1.817 106.713 108.800 -0.450 0.000 2.353 43 G HA2 0.285 4.095 3.960 -0.250 0.000 0.284 43 G HA3 0.285 4.120 3.960 -0.209 0.000 0.284 43 G C -0.860 173.934 174.900 -0.176 0.000 1.172 43 G CA -0.955 43.986 45.100 -0.265 0.000 0.854 43 G HN 0.071 8.110 8.290 -0.419 0.000 0.485 44 I N 4.111 124.636 120.570 -0.074 0.000 2.336 44 I HA 0.289 4.651 4.170 0.009 -0.187 0.292 44 I C -0.380 175.708 176.117 -0.048 0.000 0.991 44 I CA -0.860 60.433 61.300 -0.011 0.000 1.227 44 I CB 1.387 39.411 38.000 0.039 0.000 1.366 44 I HN 0.267 8.429 8.210 -0.080 0.000 0.466 45 S N 6.972 122.633 115.700 -0.065 0.000 2.449 45 S HA 0.385 4.825 4.470 -0.049 0.000 0.310 45 S C -1.604 172.960 174.600 -0.061 0.000 1.096 45 S CA -1.511 56.650 58.200 -0.064 0.000 1.095 45 S CB 0.869 64.025 63.200 -0.073 0.000 1.007 45 S HN -0.003 8.153 8.310 -0.076 0.108 0.474 46 L N 6.176 127.380 121.223 -0.032 0.000 2.346 46 L HA 0.869 5.427 4.340 -0.019 -0.229 0.276 46 L C -0.708 176.164 176.870 0.004 0.000 1.006 46 L CA -1.295 53.538 54.840 -0.011 0.000 0.817 46 L CB 2.791 44.852 42.059 0.003 0.000 1.272 46 L HN 0.400 8.613 8.230 -0.027 0.000 0.421 47 A N 2.296 125.127 122.820 0.017 0.000 2.485 47 A HA 0.376 4.710 4.320 0.024 0.000 0.285 47 A C -2.311 175.293 177.584 0.034 0.000 1.045 47 A CA -0.053 52.000 52.037 0.027 0.000 0.792 47 A CB 2.616 21.636 19.000 0.033 0.000 1.307 47 A HN 0.172 8.333 8.150 0.018 0.000 0.406 48 V N 4.604 124.535 119.914 0.029 0.000 2.370 48 V HA 0.461 4.860 4.120 0.035 -0.258 0.279 48 V C -0.258 175.884 176.094 0.079 0.000 1.029 48 V CA -0.810 61.511 62.300 0.035 0.000 0.870 48 V CB 1.147 32.946 31.823 -0.040 0.000 0.984 48 V HN 0.371 8.577 8.190 0.026 0.000 0.451 49 E N 7.845 128.090 120.200 0.074 0.000 2.141 49 E HA 0.300 4.677 4.350 0.045 0.000 0.259 49 E C -1.239 175.340 176.600 -0.035 0.000 0.883 49 E CA -1.193 55.228 56.400 0.035 0.000 0.744 49 E CB 1.844 31.552 29.700 0.014 0.000 1.150 49 E HN 0.142 8.433 8.360 0.067 0.110 0.420 50 G N 4.560 113.288 108.800 -0.121 0.000 3.166 50 G HA2 0.429 4.313 3.960 -0.436 0.000 0.267 50 G HA3 0.429 3.627 3.960 -1.270 0.000 0.267 50 G C -2.458 172.222 174.900 -0.368 0.000 1.256 50 G CA -0.886 43.901 45.100 -0.522 0.000 0.859 50 G HN -0.138 8.144 8.290 -0.014 0.000 0.590 51 P HA 0.078 4.409 4.420 -0.148 0.000 0.234 51 P C -1.509 175.746 177.300 -0.075 0.000 1.167 51 P CA 1.128 64.104 63.100 -0.207 0.000 0.763 51 P CB 0.382 31.968 31.700 -0.189 0.000 0.835 52 S N -2.001 113.685 115.700 -0.023 0.000 2.643 52 S HA 0.083 4.589 4.470 0.060 0.000 0.270 52 S C -1.619 173.086 174.600 0.174 0.000 1.166 52 S CA -0.970 57.290 58.200 0.099 0.000 0.815 52 S CB 2.175 65.466 63.200 0.150 0.000 1.139 52 S HN -0.775 7.393 8.310 -0.116 0.072 0.472 53 K N 2.027 122.511 120.400 0.139 0.000 2.218 53 K HA 0.036 4.434 4.320 0.130 0.000 0.276 53 K C -0.626 176.063 176.600 0.149 0.000 1.022 53 K CA -0.148 56.217 56.287 0.129 0.000 0.946 53 K CB 0.544 33.094 32.500 0.083 0.000 1.000 53 K HN 0.193 8.510 8.250 0.112 0.000 0.468 54 V N 0.505 120.496 119.914 0.129 0.000 2.686 54 V HA 0.263 4.456 4.120 0.121 0.000 0.306 54 V C -0.884 175.268 176.094 0.096 0.000 1.065 54 V CA -2.233 60.132 62.300 0.108 0.000 0.894 54 V CB 2.218 34.060 31.823 0.032 0.000 1.004 54 V HN -0.050 8.210 8.190 0.117 0.000 0.424 55 D N 5.275 125.739 120.400 0.107 0.000 2.382 55 D HA 0.021 4.695 4.640 0.057 0.000 0.240 55 D C -0.686 175.674 176.300 0.099 0.000 1.146 55 D CA 1.595 55.642 54.000 0.080 0.000 0.897 55 D CB 1.133 41.965 40.800 0.054 0.000 1.197 55 D HN 0.217 8.662 8.370 0.124 0.000 0.432 56 I N -0.021 120.584 120.570 0.059 0.000 2.468 56 I HA 0.292 4.748 4.170 0.093 -0.231 0.284 56 I C -0.930 175.192 176.117 0.008 0.000 1.038 56 I CA -1.052 60.279 61.300 0.052 0.000 1.083 56 I CB 1.696 39.718 38.000 0.038 0.000 1.223 56 I HN -0.084 8.149 8.210 0.038 0.000 0.443 57 Q N 8.489 128.282 119.800 -0.011 0.000 2.333 57 Q HA 0.396 4.716 4.340 -0.034 0.000 0.265 57 Q C -1.109 174.846 176.000 -0.074 0.000 0.989 57 Q CA -1.252 54.526 55.803 -0.040 0.000 0.842 57 Q CB 2.639 31.351 28.738 -0.044 0.000 1.262 57 Q HN 0.697 8.859 8.270 0.002 0.109 0.451 58 T N -0.483 114.029 114.554 -0.071 0.000 2.924 58 T HA 0.404 4.869 4.350 -0.128 -0.191 0.291 58 T C -0.633 174.024 174.700 -0.072 0.000 1.045 58 T CA -2.228 59.817 62.100 -0.092 0.000 1.015 58 T CB 1.950 70.767 68.868 -0.085 0.000 1.103 58 T HN 0.229 8.437 8.240 -0.053 0.000 0.496 59 E N 1.397 121.550 120.200 -0.078 0.000 2.378 59 E HA 0.194 4.518 4.350 -0.043 0.000 0.283 59 E C -2.466 174.103 176.600 -0.051 0.000 0.979 59 E CA -0.529 55.838 56.400 -0.055 0.000 0.795 59 E CB 3.515 33.183 29.700 -0.052 0.000 1.221 59 E HN -0.032 8.269 8.360 -0.099 0.000 0.428 60 D N 5.073 125.454 120.400 -0.031 0.000 2.325 60 D HA 0.122 4.864 4.640 -0.027 -0.119 0.251 60 D C 0.040 176.330 176.300 -0.017 0.000 1.196 60 D CA 0.152 54.140 54.000 -0.020 0.000 0.866 60 D CB 0.232 41.031 40.800 -0.001 0.000 1.101 60 D HN 0.145 8.500 8.370 -0.025 0.000 0.476 61 L N 5.347 126.558 121.223 -0.019 0.000 2.479 61 L HA 0.054 4.385 4.340 -0.014 0.000 0.248 61 L C 1.051 177.920 176.870 -0.001 0.000 1.205 61 L CA -0.633 54.200 54.840 -0.012 0.000 0.817 61 L CB 0.715 42.767 42.059 -0.012 0.000 1.162 61 L HN 0.260 8.474 8.230 -0.026 0.000 0.486 62 E N -1.412 118.790 120.200 0.003 0.000 2.150 62 E HA -0.271 4.083 4.350 0.007 0.000 0.193 62 E C 0.922 177.529 176.600 0.012 0.000 0.985 62 E CA 2.345 58.749 56.400 0.007 0.000 0.814 62 E CB 0.029 29.733 29.700 0.006 0.000 0.752 62 E HN 0.396 8.756 8.360 0.001 0.000 0.466 63 D N -3.621 116.787 120.400 0.014 0.000 2.312 63 D HA -0.036 4.616 4.640 0.020 0.000 0.211 63 D C 0.451 176.763 176.300 0.019 0.000 0.964 63 D CA 0.810 54.822 54.000 0.020 0.000 0.877 63 D CB 0.163 40.981 40.800 0.030 0.000 0.924 63 D HN 0.034 8.390 8.370 0.012 0.022 0.515 64 G N -3.725 105.084 108.800 0.015 0.000 2.179 64 G HA2 -0.311 3.663 3.960 0.024 0.000 0.220 64 G HA3 -0.311 3.664 3.960 0.025 0.000 0.220 64 G C -1.860 173.041 174.900 0.001 0.000 0.990 64 G CA 0.090 45.201 45.100 0.018 0.000 0.646 64 G HN -0.495 7.629 8.290 0.011 0.172 0.517 65 T N -3.679 110.867 114.554 -0.012 0.000 2.912 65 T HA 0.184 4.558 4.350 -0.061 -0.060 0.280 65 T C -1.167 173.497 174.700 -0.060 0.000 0.989 65 T CA -2.621 59.453 62.100 -0.045 0.000 0.995 65 T CB 2.450 71.293 68.868 -0.041 0.000 1.077 65 T HN -0.744 7.438 8.240 -0.002 0.056 0.531 66 C N 0.936 120.178 119.300 -0.096 0.000 2.351 66 C HA 0.551 5.143 4.460 -0.092 -0.188 0.326 66 C C -1.501 173.382 174.990 -0.178 0.000 1.272 66 C CA -1.200 57.750 59.018 -0.114 0.000 1.650 66 C CB 3.267 30.944 27.740 -0.106 0.000 2.257 66 C HN 0.079 8.240 8.230 -0.115 0.000 0.505 67 K N 6.017 126.303 120.400 -0.190 0.000 2.389 67 K HA 0.661 5.009 4.320 -0.340 -0.232 0.261 67 K C -0.827 175.557 176.600 -0.360 0.000 1.014 67 K CA -1.338 54.786 56.287 -0.271 0.000 0.920 67 K CB 1.817 34.218 32.500 -0.166 0.000 1.149 67 K HN -0.148 8.015 8.250 -0.145 0.000 0.444 68 V N 8.191 127.700 119.914 -0.675 0.000 2.607 68 V HA 0.328 4.399 4.120 -0.343 -0.157 0.289 68 V C -0.739 175.087 176.094 -0.446 0.000 1.053 68 V CA -0.514 61.418 62.300 -0.613 0.000 0.996 68 V CB 0.746 32.058 31.823 -0.851 0.000 0.995 68 V HN -0.060 7.533 8.190 -0.995 0.000 0.476 69 S N 4.799 120.396 115.700 -0.172 0.000 2.547 69 S HA 0.429 4.838 4.470 -0.101 0.000 0.281 69 S C -1.692 172.951 174.600 0.071 0.000 1.118 69 S CA -0.878 57.277 58.200 -0.075 0.000 0.947 69 S CB 3.025 66.169 63.200 -0.094 0.000 1.053 69 S HN 0.070 8.301 8.310 -0.131 0.000 0.482 70 Y N -0.183 120.120 120.300 0.005 0.000 2.625 70 Y HA 0.861 5.608 4.550 0.023 -0.183 0.338 70 Y C -2.980 172.972 175.900 0.087 0.000 1.123 70 Y CA -2.135 55.978 58.100 0.021 0.000 1.046 70 Y CB 3.400 41.848 38.460 -0.020 0.000 1.299 70 Y HN -0.126 7.994 8.280 -0.267 0.000 0.464 71 F N 0.831 120.796 119.950 0.024 0.000 2.610 71 F HA 0.535 4.935 4.527 -0.212 0.000 0.355 71 F C -2.297 173.503 175.800 -0.000 0.000 1.140 71 F CA -3.453 54.493 58.000 -0.090 0.000 1.037 71 F CB 3.614 42.532 39.000 -0.136 0.000 1.287 71 F HN 0.017 8.524 8.300 0.345 0.000 0.457 72 P HA 0.157 4.501 4.420 -0.126 0.000 0.271 72 P C -0.787 176.425 177.300 -0.145 0.000 1.216 72 P CA -0.218 62.776 63.100 -0.177 0.000 0.776 72 P CB 1.428 33.028 31.700 -0.168 0.000 0.881 73 T N -2.338 112.284 114.554 0.114 0.000 2.955 73 T HA 0.152 4.723 4.350 0.369 0.000 0.251 73 T C 0.060 174.985 174.700 0.375 0.000 1.002 73 T CA 0.184 62.456 62.100 0.287 0.000 0.970 73 T CB 1.502 70.492 68.868 0.204 0.000 1.091 73 T HN 0.004 8.364 8.240 0.200 0.000 0.495 74 V N 4.132 124.228 119.914 0.303 0.000 2.709 74 V HA 0.448 4.673 4.120 0.175 0.000 0.308 74 V C -2.672 173.559 176.094 0.228 0.000 1.062 74 V CA -3.560 58.871 62.300 0.218 0.000 0.901 74 V CB 2.761 34.673 31.823 0.149 0.000 1.003 74 V HN -0.723 7.684 8.190 0.362 0.000 0.425 75 P HA 0.084 4.614 4.420 0.183 0.000 0.271 75 P C -1.338 175.987 177.300 0.042 0.000 1.216 75 P CA -0.638 62.532 63.100 0.117 0.000 0.776 75 P CB 0.408 32.145 31.700 0.061 0.000 0.881 76 G N 0.770 109.588 108.800 0.031 0.000 2.455 76 G HA2 -0.131 3.802 3.960 -0.044 0.000 0.223 76 G HA3 -0.131 3.730 3.960 -0.166 0.000 0.223 76 G C -2.807 172.047 174.900 -0.078 0.000 1.226 76 G CA 0.188 45.243 45.100 -0.076 0.000 0.948 76 G HN -0.776 7.582 8.290 0.114 0.000 0.478 77 V N 1.583 121.389 119.914 -0.180 0.000 2.326 77 V HA 0.367 4.626 4.120 -0.003 -0.141 0.281 77 V C -1.416 174.557 176.094 -0.202 0.000 1.015 77 V CA -0.993 61.243 62.300 -0.107 0.000 0.823 77 V CB 1.082 32.864 31.823 -0.067 0.000 1.009 77 V HN 0.044 8.094 8.190 -0.234 0.000 0.436 78 Y N 7.161 127.445 120.300 -0.026 0.000 2.367 78 Y HA 0.092 4.759 4.550 -0.054 -0.149 0.342 78 Y C -0.772 175.097 175.900 -0.052 0.000 0.979 78 Y CA -0.977 57.086 58.100 -0.063 0.000 1.161 78 Y CB 0.847 39.225 38.460 -0.137 0.000 1.155 78 Y HN 0.214 8.619 8.280 0.208 0.000 0.503 79 I N 5.069 125.684 120.570 0.075 0.000 2.294 79 I HA 0.030 4.389 4.170 0.077 -0.143 0.295 79 I C -0.196 175.964 176.117 0.071 0.000 1.098 79 I CA -2.052 59.288 61.300 0.067 0.000 1.277 79 I CB -1.464 36.561 38.000 0.040 0.000 1.434 79 I HN 0.752 8.865 8.210 0.036 0.120 0.498 80 V N 10.917 130.875 119.914 0.073 0.000 2.338 80 V HA -0.071 4.157 4.120 0.013 -0.100 0.255 80 V C -0.662 175.459 176.094 0.046 0.000 1.082 80 V CA -0.138 62.177 62.300 0.025 0.000 0.951 80 V CB -1.307 30.480 31.823 -0.060 0.000 1.102 80 V HN 0.424 8.677 8.190 0.104 0.000 0.489 81 S N 11.411 127.152 115.700 0.068 0.000 2.498 81 S HA 0.082 4.695 4.470 0.239 0.000 0.314 81 S C -1.594 172.996 174.600 -0.017 0.000 1.141 81 S CA 0.462 58.739 58.200 0.128 0.000 1.087 81 S CB -0.290 63.009 63.200 0.165 0.000 1.178 81 S HN 0.874 9.112 8.310 0.058 0.107 0.533 82 T N 9.038 123.536 114.554 -0.093 0.000 2.753 82 T HA 0.291 4.660 4.350 -0.148 -0.108 0.297 82 T C -0.800 173.708 174.700 -0.320 0.000 0.981 82 T CA -0.409 61.569 62.100 -0.203 0.000 0.956 82 T CB 0.113 68.781 68.868 -0.334 0.000 0.936 82 T HN -0.261 7.983 8.240 0.006 0.000 0.463 83 K N 6.311 126.526 120.400 -0.309 0.000 2.328 83 K HA 0.492 4.707 4.320 -0.375 -0.121 0.246 83 K C -1.805 174.770 176.600 -0.042 0.000 0.955 83 K CA -1.505 54.588 56.287 -0.323 0.000 0.817 83 K CB 4.534 36.779 32.500 -0.424 0.000 1.208 83 K HN 0.329 8.455 8.250 -0.206 0.000 0.432 84 F N 2.724 122.577 119.950 -0.160 0.000 2.653 84 F HA 0.143 4.724 4.527 -0.133 -0.134 0.327 84 F C -2.266 173.481 175.800 -0.089 0.000 1.195 84 F CA -0.873 57.056 58.000 -0.118 0.000 0.993 84 F CB 3.188 42.132 39.000 -0.094 0.000 1.259 84 F HN 0.604 8.797 8.300 0.024 0.122 0.478 85 A N 8.747 131.121 122.820 -0.743 0.000 2.846 85 A HA -0.363 3.639 4.320 -0.529 0.000 0.287 85 A C -0.324 177.082 177.584 -0.297 0.000 1.469 85 A CA 0.997 52.649 52.037 -0.642 0.000 0.757 85 A CB -1.646 16.793 19.000 -0.935 0.000 1.033 85 A HN 0.717 8.405 8.150 -0.585 0.111 0.516 86 D N -3.584 116.701 120.400 -0.193 0.000 2.775 86 D HA -0.315 4.283 4.640 -0.071 0.000 0.235 86 D C -1.625 174.654 176.300 -0.035 0.000 1.120 86 D CA 1.893 55.838 54.000 -0.091 0.000 0.708 86 D CB -0.363 40.392 40.800 -0.075 0.000 1.084 86 D HN 0.391 8.637 8.370 -0.208 0.000 0.434 87 E N -3.481 116.705 120.200 -0.024 0.000 2.343 87 E HA 0.072 4.483 4.350 0.101 0.000 0.288 87 E C -1.538 175.112 176.600 0.085 0.000 0.907 87 E CA -1.056 55.382 56.400 0.063 0.000 0.792 87 E CB 3.694 33.435 29.700 0.068 0.000 1.275 87 E HN -0.267 8.051 8.360 -0.070 0.000 0.402 88 H N 5.048 124.156 119.070 0.062 0.000 2.803 88 H HA 0.088 4.854 4.556 0.068 -0.169 0.330 88 H C 1.061 176.447 175.328 0.096 0.000 1.057 88 H CA 1.173 57.265 56.048 0.073 0.000 1.458 88 H CB 0.873 30.674 29.762 0.065 0.000 1.470 88 H HN 0.382 8.850 8.280 0.313 0.000 0.560 89 V N 1.662 121.674 119.914 0.162 0.000 3.230 89 V HA -0.040 4.156 4.120 0.127 0.000 0.302 89 V C -0.611 175.603 176.094 0.201 0.000 1.158 89 V CA -1.724 60.669 62.300 0.154 0.000 1.279 89 V CB -1.057 30.828 31.823 0.104 0.000 0.983 89 V HN -0.017 8.218 8.190 0.075 0.000 0.506 90 P HA -0.044 4.443 4.420 0.112 0.000 0.259 90 P C -0.432 176.945 177.300 0.128 0.000 1.635 90 P CA 0.489 63.665 63.100 0.126 0.000 1.199 90 P CB -1.883 29.873 31.700 0.093 0.000 1.850 91 G N 3.483 112.362 108.800 0.132 0.000 2.902 91 G HA2 -0.125 3.826 3.960 -0.015 0.000 0.215 91 G HA3 -0.125 3.823 3.960 -0.021 0.000 0.215 91 G C -0.670 174.263 174.900 0.054 0.000 0.976 91 G CA -0.264 44.858 45.100 0.035 0.000 0.794 91 G HN -0.067 8.291 8.290 0.149 0.021 0.557 92 S N 2.490 118.361 115.700 0.285 0.000 2.614 92 S HA 0.312 5.107 4.470 0.541 0.000 0.265 92 S C -1.172 173.514 174.600 0.144 0.000 1.303 92 S CA -0.943 57.486 58.200 0.382 0.000 1.000 92 S CB 0.583 64.085 63.200 0.503 0.000 0.935 92 S HN -0.518 7.971 8.310 0.299 0.000 0.551 93 P HA -0.034 4.602 4.420 0.361 0.000 0.274 93 P C -1.488 175.990 177.300 0.296 0.000 1.260 93 P CA -0.329 62.914 63.100 0.239 0.000 0.793 93 P CB 0.692 32.460 31.700 0.114 0.000 1.048 94 F N -0.747 119.197 119.950 -0.009 0.000 2.334 94 F HA 0.209 4.711 4.527 -0.043 0.000 0.367 94 F C -0.169 175.609 175.800 -0.038 0.000 1.115 94 F CA -1.643 56.328 58.000 -0.048 0.000 1.116 94 F CB 0.418 39.349 39.000 -0.117 0.000 1.230 94 F HN -0.321 8.230 8.300 0.418 0.000 0.484 95 T N 8.279 122.852 114.554 0.032 0.000 2.782 95 T HA 0.081 4.461 4.350 0.051 0.000 0.298 95 T C -1.113 173.606 174.700 0.033 0.000 0.944 95 T CA 0.582 62.697 62.100 0.026 0.000 1.001 95 T CB -0.142 68.718 68.868 -0.012 0.000 0.932 95 T HN 0.453 8.654 8.240 -0.066 0.000 0.524 96 V N 8.725 128.687 119.914 0.079 0.000 2.333 96 V HA 0.052 4.369 4.120 0.072 -0.154 0.274 96 V C -1.069 175.099 176.094 0.123 0.000 1.028 96 V CA -1.768 60.593 62.300 0.100 0.000 0.851 96 V CB -0.183 31.716 31.823 0.127 0.000 1.000 96 V HN 0.086 8.334 8.190 0.097 0.000 0.456 97 K N 8.426 128.878 120.400 0.087 0.000 2.316 97 K HA 0.219 4.725 4.320 0.083 -0.136 0.289 97 K C -1.119 175.548 176.600 0.112 0.000 1.070 97 K CA -0.962 55.375 56.287 0.083 0.000 0.928 97 K CB 0.119 32.645 32.500 0.044 0.000 1.039 97 K HN -0.207 8.081 8.250 0.064 0.000 0.480 98 I N 5.330 125.993 120.570 0.156 0.000 2.396 98 I HA 0.065 4.485 4.170 0.138 -0.168 0.292 98 I C -0.101 176.078 176.117 0.103 0.000 0.999 98 I CA -2.405 58.992 61.300 0.162 0.000 1.310 98 I CB -0.131 38.034 38.000 0.275 0.000 1.404 98 I HN 0.140 8.451 8.210 0.168 0.000 0.496 99 S N 7.072 122.817 115.700 0.074 0.000 2.454 99 S HA 0.257 4.752 4.470 0.042 0.000 0.306 99 S C -0.539 174.082 174.600 0.035 0.000 1.100 99 S CA -0.787 57.440 58.200 0.046 0.000 1.087 99 S CB 2.484 65.703 63.200 0.032 0.000 1.019 99 S HN 0.041 8.396 8.310 0.074 0.000 0.480 100 G N 3.784 112.597 108.800 0.021 0.000 2.546 100 G HA2 -0.024 3.937 3.960 0.001 0.000 0.239 100 G HA3 -0.024 3.932 3.960 -0.007 0.000 0.239 100 G C -0.946 173.945 174.900 -0.016 0.000 1.476 100 G CA -0.799 44.301 45.100 -0.001 0.000 1.064 100 G HN 0.260 8.563 8.290 0.021 0.000 0.561 101 E N -0.899 119.279 120.200 -0.036 0.000 2.478 101 E HA -0.261 4.067 4.350 -0.036 0.000 0.262 101 E C 1.181 177.769 176.600 -0.019 0.000 1.243 101 E CA 1.175 57.554 56.400 -0.036 0.000 1.039 101 E CB 0.131 29.802 29.700 -0.049 0.000 0.983 101 E HN -0.026 8.304 8.360 -0.049 0.000 0.479 102 G N -0.321 108.469 108.800 -0.016 0.000 2.756 102 G HA2 -0.387 3.568 3.960 -0.009 0.000 0.272 102 G HA3 -0.387 3.569 3.960 -0.008 0.000 0.272 102 G C -0.819 174.079 174.900 -0.004 0.000 1.128 102 G CA -0.259 44.835 45.100 -0.009 0.000 1.145 102 G HN 0.274 8.553 8.290 -0.019 0.000 0.545 103 R N 0.232 120.730 120.500 -0.002 0.000 2.705 103 R HA -0.275 4.068 4.340 0.004 0.000 0.264 103 R C 1.475 177.777 176.300 0.003 0.000 0.988 103 R CA 0.006 56.107 56.100 0.002 0.000 1.103 103 R CB 0.784 31.086 30.300 0.003 0.000 0.950 103 R HN -0.219 8.049 8.270 -0.005 0.000 0.427 104 V N -2.440 117.478 119.914 0.005 0.000 2.363 104 V HA -0.287 3.836 4.120 0.005 0.000 0.254 104 V C -0.006 176.090 176.094 0.004 0.000 1.074 104 V CA 2.276 64.579 62.300 0.005 0.000 1.069 104 V CB -0.163 31.664 31.823 0.007 0.000 0.659 104 V HN 0.182 8.376 8.190 0.007 0.000 0.455 105 K N -3.481 116.921 120.400 0.003 0.000 2.551 105 K HA 0.156 4.477 4.320 0.002 0.000 0.269 105 K C -1.580 175.021 176.600 0.002 0.000 0.949 105 K CA -0.637 55.652 56.287 0.003 0.000 0.849 105 K CB 1.828 34.329 32.500 0.003 0.000 1.411 105 K HN -0.757 7.481 8.250 0.004 0.015 0.432 106 S N -0.036 115.665 115.700 0.001 0.000 2.517 106 S HA 0.129 4.600 4.470 0.001 0.000 0.228 106 S C -0.218 174.383 174.600 0.002 0.000 1.060 106 S CA -0.664 57.537 58.200 0.001 0.000 0.937 106 S CB 1.083 64.283 63.200 -0.000 0.000 0.840 106 S HN 0.256 8.566 8.310 0.001 0.000 0.546 107 G N 1.744 110.544 108.800 0.001 0.000 2.927 107 G HA2 -0.044 3.917 3.960 0.002 0.000 0.233 107 G HA3 -0.044 3.917 3.960 0.002 0.000 0.233 107 G C -2.441 172.459 174.900 0.001 0.000 3.757 107 G CA -0.350 44.751 45.100 0.001 0.000 0.546 107 G HN -0.506 7.785 8.290 0.001 0.000 0.384 108 P HA 0.059 4.480 4.420 0.000 0.000 0.239 108 P C -0.860 176.440 177.300 0.001 0.000 1.184 108 P CA 0.279 63.380 63.100 0.001 0.000 0.760 108 P CB 0.491 32.192 31.700 0.001 0.000 0.884 109 S N 0.049 115.749 115.700 0.001 0.000 2.594 109 S HA 0.121 4.591 4.470 0.001 0.000 0.322 109 S C -0.513 174.088 174.600 0.001 0.000 1.085 109 S CA -0.919 57.282 58.200 0.001 0.000 1.116 109 S CB 1.020 64.221 63.200 0.001 0.000 0.979 109 S HN -0.499 7.721 8.310 0.001 0.091 0.465 110 S N 6.315 122.015 115.700 0.001 0.000 2.673 110 S HA -0.155 4.316 4.470 0.001 0.000 0.308 110 S C 0.631 175.231 174.600 0.001 0.000 1.246 110 S CA 1.559 59.760 58.200 0.001 0.000 1.077 110 S CB 0.258 63.458 63.200 0.001 0.000 0.814 110 S HN 0.293 8.604 8.310 0.001 0.000 0.503 111 G N 0.000 108.801 108.800 0.001 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 111 G CA 0.000 45.101 45.100 0.002 0.000 0.502 111 G HN 0.000 8.291 8.290 0.001 0.000 0.925