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 2cui_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSRP RLSQLSVTDV TTSSLRLNWE APPGAFDSFL LRFGVPSPST DATA SEQUENCE LEPHPRPLLQ RELMVPGTRH SAVLRDLRSG TLYSLTLYGL RGPHKADSIQ DATA SEQUENCE GTARTLSGPS SG 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -0.615 115.088 115.700 0.005 0.000 2.542 2 S HA 0.441 4.914 4.470 0.005 0.000 0.276 2 S C 0.135 174.738 174.600 0.005 0.000 1.148 2 S CA -0.631 57.572 58.200 0.005 0.000 0.886 2 S CB 1.955 65.158 63.200 0.005 0.000 1.109 2 S HN -0.004 8.309 8.310 0.004 0.000 0.458 3 S N 1.655 117.358 115.700 0.006 0.000 2.356 3 S HA 0.322 4.795 4.470 0.006 0.000 0.219 3 S C -0.204 174.400 174.600 0.007 0.000 1.036 3 S CA 1.256 59.459 58.200 0.006 0.000 0.965 3 S CB 0.015 63.219 63.200 0.007 0.000 0.864 3 S HN 0.837 9.150 8.310 0.007 0.000 0.471 4 G N 1.250 110.054 108.800 0.007 0.000 3.367 4 G HA2 -0.148 3.817 3.960 0.008 0.000 0.686 4 G HA3 -0.148 3.816 3.960 0.007 0.000 0.686 4 G C -1.418 173.488 174.900 0.009 0.000 1.146 4 G CA -0.870 44.235 45.100 0.008 0.000 0.913 4 G HN -0.480 7.815 8.290 0.008 0.000 0.554 5 S N 2.505 118.211 115.700 0.010 0.000 2.720 5 S HA 0.169 4.646 4.470 0.011 0.000 0.278 5 S C -0.932 173.675 174.600 0.012 0.000 1.172 5 S CA 0.197 58.404 58.200 0.011 0.000 1.019 5 S CB 2.110 65.318 63.200 0.013 0.000 1.049 5 S HN 0.017 8.333 8.310 0.009 0.000 0.483 6 S N 4.606 120.313 115.700 0.011 0.000 2.779 6 S HA 0.160 4.637 4.470 0.012 0.000 0.293 6 S C -0.920 173.686 174.600 0.011 0.000 1.150 6 S CA 0.597 58.804 58.200 0.011 0.000 1.057 6 S CB 0.215 63.420 63.200 0.009 0.000 1.021 6 S HN 0.066 8.382 8.310 0.011 0.000 0.485 7 G N 3.435 112.242 108.800 0.013 0.000 2.608 7 G HA2 0.172 4.138 3.960 0.010 0.000 0.285 7 G HA3 0.172 4.141 3.960 0.015 0.000 0.285 7 G C -0.804 174.104 174.900 0.013 0.000 1.407 7 G CA 0.071 45.179 45.100 0.013 0.000 1.276 7 G HN 0.010 8.309 8.290 0.014 0.000 0.587 8 S N 1.596 117.302 115.700 0.009 0.000 2.481 8 S HA 0.175 4.651 4.470 0.010 0.000 0.276 8 S C -0.281 174.321 174.600 0.003 0.000 1.247 8 S CA 0.487 58.691 58.200 0.007 0.000 1.053 8 S CB 0.443 63.644 63.200 0.002 0.000 0.925 8 S HN 0.076 8.390 8.310 0.007 0.000 0.491 9 R N 5.117 125.622 120.500 0.007 0.000 2.626 9 R HA 0.370 4.699 4.340 -0.018 0.000 0.274 9 R C -2.835 173.467 176.300 0.003 0.000 1.031 9 R CA -2.414 53.687 56.100 0.002 0.000 0.898 9 R CB 0.184 30.498 30.300 0.023 0.000 1.222 9 R HN 0.016 8.294 8.270 0.014 0.000 0.455 10 P HA 0.018 4.430 4.420 -0.013 0.000 0.271 10 P C -1.161 176.205 177.300 0.111 0.000 1.226 10 P CA -0.190 62.874 63.100 -0.060 0.000 0.765 10 P CB 0.508 32.015 31.700 -0.323 0.000 0.835 11 R N 1.411 122.031 120.500 0.200 0.000 2.888 11 R HA 0.243 4.820 4.340 0.396 0.000 0.266 11 R C -0.610 175.880 176.300 0.317 0.000 1.020 11 R CA -1.933 54.337 56.100 0.284 0.000 0.963 11 R CB 2.622 33.012 30.300 0.150 0.000 1.197 11 R HN 0.053 8.407 8.270 0.141 0.000 0.481 12 L N -0.124 121.241 121.223 0.237 0.000 2.456 12 L HA 0.178 4.671 4.340 0.256 0.000 0.257 12 L C 0.575 177.499 176.870 0.090 0.000 1.162 12 L CA -0.038 54.893 54.840 0.151 0.000 0.808 12 L CB 1.019 43.058 42.059 -0.033 0.000 1.136 12 L HN 0.277 8.618 8.230 0.186 0.000 0.466 13 S N -1.170 114.580 115.700 0.083 0.000 2.768 13 S HA 0.259 4.755 4.470 0.044 0.000 0.300 13 S C -1.560 173.061 174.600 0.035 0.000 1.122 13 S CA -1.505 56.727 58.200 0.053 0.000 0.995 13 S CB 1.521 64.747 63.200 0.043 0.000 1.195 13 S HN 0.115 8.496 8.310 0.118 0.000 0.547 14 Q N 0.347 120.161 119.800 0.024 0.000 2.242 14 Q HA -0.193 4.149 4.340 0.003 0.000 0.284 14 Q C -1.034 174.986 176.000 0.034 0.000 1.130 14 Q CA 0.142 55.954 55.803 0.015 0.000 0.940 14 Q CB -0.273 28.471 28.738 0.009 0.000 1.146 14 Q HN 0.225 8.507 8.270 0.020 0.000 0.388 15 L N 7.819 129.055 121.223 0.023 0.000 2.363 15 L HA 0.096 4.672 4.340 0.131 -0.159 0.286 15 L C -1.247 175.646 176.870 0.039 0.000 1.106 15 L CA -0.156 54.716 54.840 0.054 0.000 0.859 15 L CB -0.238 41.809 42.059 -0.021 0.000 1.223 15 L HN 0.163 8.388 8.230 -0.008 0.000 0.446 16 S N 6.454 122.185 115.700 0.052 0.000 2.681 16 S HA 0.253 4.735 4.470 0.020 0.000 0.299 16 S C -1.666 172.955 174.600 0.035 0.000 1.113 16 S CA -0.688 57.529 58.200 0.029 0.000 1.013 16 S CB 2.351 65.561 63.200 0.015 0.000 1.076 16 S HN -0.558 7.794 8.310 0.070 0.000 0.534 17 V N 1.544 121.469 119.914 0.019 0.000 2.409 17 V HA 0.773 5.118 4.120 0.019 -0.213 0.291 17 V C 0.127 176.221 176.094 0.001 0.000 1.020 17 V CA -1.277 61.030 62.300 0.013 0.000 0.848 17 V CB 1.611 33.440 31.823 0.010 0.000 0.990 17 V HN 0.324 8.522 8.190 0.014 0.000 0.430 18 T N 4.433 118.983 114.554 -0.006 0.000 2.942 18 T HA 0.209 4.553 4.350 -0.009 0.000 0.289 18 T C -0.780 173.909 174.700 -0.018 0.000 1.044 18 T CA -1.928 60.164 62.100 -0.013 0.000 1.023 18 T CB 3.430 72.287 68.868 -0.018 0.000 1.123 18 T HN 0.544 8.682 8.240 -0.005 0.099 0.512 19 D N -1.727 118.663 120.400 -0.018 0.000 2.945 19 D HA -0.317 4.313 4.640 -0.017 0.000 0.225 19 D C -0.414 175.873 176.300 -0.022 0.000 1.158 19 D CA 1.279 55.267 54.000 -0.020 0.000 0.805 19 D CB -0.705 40.080 40.800 -0.026 0.000 1.098 19 D HN 0.352 8.713 8.370 -0.015 0.000 0.426 20 V N -2.118 117.786 119.914 -0.016 0.000 2.546 20 V HA -0.341 3.765 4.120 -0.023 0.000 0.279 20 V C 0.229 176.314 176.094 -0.015 0.000 0.968 20 V CA 1.343 63.633 62.300 -0.015 0.000 1.157 20 V CB -1.624 30.197 31.823 -0.003 0.000 0.938 20 V HN -0.020 8.136 8.190 -0.012 0.026 0.464 21 T N 8.736 123.275 114.554 -0.026 0.000 2.899 21 T HA 0.236 4.577 4.350 -0.016 0.000 0.284 21 T C 1.620 176.312 174.700 -0.014 0.000 1.004 21 T CA -1.088 60.999 62.100 -0.023 0.000 1.043 21 T CB 1.035 69.883 68.868 -0.033 0.000 1.013 21 T HN 0.328 8.436 8.240 -0.037 0.110 0.518 22 T N 0.728 115.278 114.554 -0.007 0.000 2.653 22 T HA -0.408 4.073 4.350 0.012 -0.124 0.268 22 T C 0.880 175.585 174.700 0.008 0.000 1.035 22 T CA 3.794 65.897 62.100 0.005 0.000 1.154 22 T CB -0.344 68.527 68.868 0.006 0.000 0.862 22 T HN 0.297 8.532 8.240 -0.008 0.000 0.441 23 S N -3.716 111.977 115.700 -0.011 0.000 2.846 23 S HA 0.440 5.067 4.470 -0.004 -0.161 0.249 23 S C -1.003 173.550 174.600 -0.078 0.000 1.028 23 S CA -0.950 57.235 58.200 -0.024 0.000 1.043 23 S CB 1.017 64.211 63.200 -0.010 0.000 0.990 23 S HN -0.170 8.126 8.310 -0.018 0.003 0.564 24 S N -0.060 115.593 115.700 -0.080 0.000 2.752 24 S HA 0.958 5.465 4.470 -0.170 -0.140 0.284 24 S C -1.797 172.745 174.600 -0.097 0.000 1.189 24 S CA -0.729 57.402 58.200 -0.114 0.000 0.835 24 S CB 3.692 66.838 63.200 -0.090 0.000 1.192 24 S HN -0.745 7.324 8.310 -0.052 0.209 0.506 25 L N -7.245 113.913 121.223 -0.108 0.000 3.119 25 L HA 0.485 4.963 4.340 -0.056 -0.171 0.283 25 L C -2.260 174.565 176.870 -0.075 0.000 1.028 25 L CA -0.114 54.679 54.840 -0.078 0.000 0.975 25 L CB 2.373 44.389 42.059 -0.071 0.000 1.543 25 L HN -0.105 8.048 8.230 -0.129 0.000 0.390 26 R N -1.827 118.645 120.500 -0.047 0.000 2.725 26 R HA 0.651 5.134 4.340 -0.040 -0.167 0.277 26 R C -2.102 174.197 176.300 -0.001 0.000 0.987 26 R CA -1.607 54.473 56.100 -0.033 0.000 0.901 26 R CB 4.169 34.447 30.300 -0.036 0.000 1.207 26 R HN -0.138 8.110 8.270 -0.037 0.000 0.463 27 L N 1.769 123.016 121.223 0.041 0.000 2.319 27 L HA 0.848 5.430 4.340 0.089 -0.188 0.267 27 L C -1.162 175.749 176.870 0.067 0.000 1.011 27 L CA -1.585 53.331 54.840 0.127 0.000 0.818 27 L CB 3.856 46.088 42.059 0.288 0.000 1.316 27 L HN 0.213 8.465 8.230 0.037 0.000 0.432 28 N N -0.331 118.432 118.700 0.105 0.000 2.542 28 N HA 0.515 5.226 4.740 -0.368 -0.192 0.288 28 N C -1.646 173.890 175.510 0.044 0.000 1.115 28 N CA -0.007 52.988 53.050 -0.092 0.000 0.924 28 N CB 3.685 42.113 38.487 -0.099 0.000 1.526 28 N HN -0.303 8.190 8.380 0.188 0.000 0.515 29 W N 1.524 122.760 121.300 -0.107 0.000 2.915 29 W HA 0.546 5.124 4.660 -0.137 0.000 0.337 29 W C -1.995 174.377 176.519 -0.244 0.000 1.102 29 W CA -1.811 55.435 57.345 -0.165 0.000 1.224 29 W CB 2.174 31.494 29.460 -0.235 0.000 1.416 29 W HN -0.409 7.252 8.180 -0.865 0.000 0.503 30 E N 1.731 121.884 120.200 -0.079 0.000 2.197 30 E HA 0.125 4.144 4.350 -0.551 0.000 0.281 30 E C -1.907 174.646 176.600 -0.079 0.000 0.995 30 E CA -0.942 55.315 56.400 -0.240 0.000 0.808 30 E CB 2.079 31.702 29.700 -0.128 0.000 1.093 30 E HN 0.135 8.517 8.360 0.036 0.000 0.394 31 A N 4.787 127.503 122.820 -0.174 0.000 2.520 31 A HA 0.499 4.956 4.320 0.230 0.000 0.298 31 A C -2.444 175.242 177.584 0.171 0.000 1.051 31 A CA -2.772 49.385 52.037 0.201 0.000 0.690 31 A CB 1.853 21.253 19.000 0.665 0.000 1.281 31 A HN 0.111 7.930 8.150 -0.553 0.000 0.402 32 P HA 0.357 4.818 4.420 0.070 0.000 0.273 32 P C -1.847 175.516 177.300 0.105 0.000 1.250 32 P CA -1.571 61.583 63.100 0.090 0.000 0.793 32 P CB -1.095 30.628 31.700 0.038 0.000 1.011 33 P HA 0.005 4.481 4.420 0.094 0.000 0.272 33 P C 0.319 177.617 177.300 -0.003 0.000 1.223 33 P CA 0.233 63.365 63.100 0.054 0.000 0.784 33 P CB 0.255 31.977 31.700 0.037 0.000 0.923 34 G N 0.435 109.230 108.800 -0.008 0.000 2.212 34 G HA2 -0.353 3.583 3.960 -0.040 0.000 0.267 34 G HA3 -0.353 3.577 3.960 -0.050 0.000 0.267 34 G C -0.327 174.482 174.900 -0.151 0.000 1.002 34 G CA 0.611 45.678 45.100 -0.055 0.000 0.729 34 G HN 0.310 8.613 8.290 0.023 0.000 0.517 35 A N -0.977 121.716 122.820 -0.212 0.000 1.832 35 A HA -0.191 3.779 4.320 -0.584 0.000 0.214 35 A C -1.559 175.459 177.584 -0.944 0.000 1.200 35 A CA 2.084 53.738 52.037 -0.639 0.000 0.610 35 A CB 1.088 19.720 19.000 -0.613 0.000 0.842 35 A HN -0.667 7.378 8.150 -0.081 0.057 0.444 36 F N -9.043 110.866 119.950 -0.070 0.000 2.613 36 F HA 0.102 4.551 4.527 -0.130 0.000 0.314 36 F C -0.857 174.809 175.800 -0.222 0.000 1.075 36 F CA -1.296 56.584 58.000 -0.199 0.000 0.945 36 F CB 2.735 41.491 39.000 -0.407 0.000 1.310 36 F HN -0.842 7.406 8.300 -0.086 0.000 0.467 37 D N 0.802 121.199 120.400 -0.006 0.000 2.103 37 D HA -0.001 4.625 4.640 -0.024 0.000 0.199 37 D C 0.069 176.319 176.300 -0.083 0.000 0.978 37 D CA 1.701 55.679 54.000 -0.036 0.000 0.829 37 D CB 1.522 42.312 40.800 -0.017 0.000 0.981 37 D HN 0.303 8.691 8.370 0.031 0.000 0.464 38 S N -5.068 110.535 115.700 -0.163 0.000 2.705 38 S HA 0.335 4.886 4.470 -0.108 -0.146 0.280 38 S C -1.688 172.690 174.600 -0.370 0.000 1.174 38 S CA -0.974 57.128 58.200 -0.163 0.000 0.823 38 S CB 2.849 66.032 63.200 -0.028 0.000 1.162 38 S HN -0.707 7.506 8.310 -0.161 0.000 0.487 39 F N -1.451 118.548 119.950 0.082 0.000 2.539 39 F HA 0.598 5.309 4.527 -0.070 -0.226 0.328 39 F C -1.336 174.472 175.800 0.013 0.000 1.148 39 F CA -1.205 56.801 58.000 0.010 0.000 0.940 39 F CB 4.038 43.080 39.000 0.070 0.000 1.194 39 F HN 0.707 9.020 8.300 0.173 0.091 0.438 40 L N 5.981 127.323 121.223 0.198 0.000 2.264 40 L HA 0.648 5.284 4.340 0.151 -0.205 0.287 40 L C -1.728 175.246 176.870 0.174 0.000 1.039 40 L CA -1.515 53.423 54.840 0.163 0.000 0.829 40 L CB 1.855 43.984 42.059 0.116 0.000 1.211 40 L HN 0.313 8.661 8.230 0.198 0.000 0.427 41 L N 8.495 129.800 121.223 0.136 0.000 2.264 41 L HA 0.356 4.859 4.340 0.017 -0.153 0.289 41 L C -1.665 175.346 176.870 0.235 0.000 1.044 41 L CA -1.002 53.906 54.840 0.114 0.000 0.807 41 L CB 1.753 43.856 42.059 0.074 0.000 1.192 41 L HN -0.069 8.255 8.230 0.157 0.000 0.425 42 R N 6.767 127.384 120.500 0.195 0.000 2.310 42 R HA 0.409 4.728 4.340 -0.034 0.000 0.324 42 R C -1.182 175.211 176.300 0.155 0.000 0.955 42 R CA -1.581 54.581 56.100 0.103 0.000 0.830 42 R CB 1.507 31.872 30.300 0.110 0.000 1.154 42 R HN 0.200 8.553 8.270 0.139 0.000 0.458 43 F N 2.783 122.763 119.950 0.051 0.000 2.402 43 F HA 0.731 5.479 4.527 0.076 -0.175 0.355 43 F C -1.234 174.640 175.800 0.123 0.000 1.123 43 F CA -3.156 54.889 58.000 0.076 0.000 1.021 43 F CB 0.658 39.681 39.000 0.038 0.000 1.160 43 F HN -0.452 7.393 8.300 -0.759 0.000 0.451 44 G N 2.306 111.217 108.800 0.186 0.000 2.533 44 G HA2 0.372 4.391 3.960 0.099 0.000 0.304 44 G HA3 0.372 4.361 3.960 0.049 0.000 0.304 44 G C -2.084 172.907 174.900 0.150 0.000 1.263 44 G CA -1.320 43.854 45.100 0.122 0.000 0.964 44 G HN -0.235 8.178 8.290 0.205 0.000 0.479 45 V N 2.053 122.013 119.914 0.077 0.000 2.415 45 V HA 0.066 4.049 4.120 -0.227 0.000 0.267 45 V C -0.893 175.160 176.094 -0.068 0.000 1.042 45 V CA -3.202 59.055 62.300 -0.072 0.000 1.000 45 V CB -0.062 31.722 31.823 -0.065 0.000 1.015 45 V HN 0.179 8.419 8.190 0.083 0.000 0.478 46 P HA 0.117 4.515 4.420 -0.037 0.000 0.269 46 P C -0.954 176.303 177.300 -0.072 0.000 1.263 46 P CA -0.477 62.586 63.100 -0.063 0.000 0.813 46 P CB -0.372 31.294 31.700 -0.058 0.000 0.868 47 S N 6.164 121.829 115.700 -0.058 0.000 2.509 47 S HA 0.328 4.752 4.470 -0.078 0.000 0.297 47 S C -1.124 173.440 174.600 -0.061 0.000 1.118 47 S CA -2.562 55.596 58.200 -0.070 0.000 1.074 47 S CB 0.554 63.707 63.200 -0.078 0.000 1.038 47 S HN -0.308 7.974 8.310 -0.046 0.000 0.498 48 P HA 0.090 4.484 4.420 -0.043 0.000 0.271 48 P C -0.043 177.225 177.300 -0.054 0.000 1.216 48 P CA -0.407 62.661 63.100 -0.053 0.000 0.771 48 P CB 0.892 32.561 31.700 -0.052 0.000 0.864 49 S N 1.567 117.243 115.700 -0.040 0.000 2.489 49 S HA -0.179 4.266 4.470 -0.040 0.000 0.228 49 S C 0.781 175.360 174.600 -0.035 0.000 0.995 49 S CA 1.669 59.847 58.200 -0.036 0.000 0.934 49 S CB 0.217 63.401 63.200 -0.026 0.000 0.771 49 S HN 0.292 8.581 8.310 -0.034 0.000 0.522 50 T N -1.950 112.583 114.554 -0.034 0.000 2.904 50 T HA -0.113 4.222 4.350 -0.025 0.000 0.267 50 T C 0.225 174.904 174.700 -0.036 0.000 1.059 50 T CA 1.095 63.177 62.100 -0.030 0.000 1.137 50 T CB 0.181 69.034 68.868 -0.025 0.000 0.879 50 T HN -0.452 7.723 8.240 -0.035 0.044 0.467 51 L N 1.198 122.391 121.223 -0.050 0.000 2.358 51 L HA 0.222 4.533 4.340 -0.048 0.000 0.268 51 L C -1.493 175.330 176.870 -0.078 0.000 1.032 51 L CA -0.830 53.972 54.840 -0.063 0.000 0.805 51 L CB 2.337 44.348 42.059 -0.080 0.000 1.253 51 L HN -0.793 7.384 8.230 -0.054 0.021 0.452 52 E N 0.883 121.035 120.200 -0.080 0.000 2.331 52 E HA 0.129 4.442 4.350 -0.063 0.000 0.272 52 E C -1.393 175.122 176.600 -0.141 0.000 1.036 52 E CA -1.710 54.642 56.400 -0.079 0.000 0.864 52 E CB -0.026 29.647 29.700 -0.045 0.000 1.035 52 E HN 0.006 8.325 8.360 -0.069 0.000 0.408 53 P HA 0.058 4.358 4.420 -0.200 0.000 0.271 53 P C -0.533 176.717 177.300 -0.085 0.000 1.218 53 P CA 0.027 63.050 63.100 -0.129 0.000 0.780 53 P CB 0.637 32.303 31.700 -0.056 0.000 0.901 54 H N 3.317 122.383 119.070 -0.008 0.000 2.652 54 H HA 0.090 4.644 4.556 -0.005 0.000 0.349 54 H C -0.353 174.973 175.328 -0.003 0.000 1.099 54 H CA -1.663 54.382 56.048 -0.005 0.000 1.417 54 H CB 0.684 30.443 29.762 -0.005 0.000 1.457 54 H HN 0.011 8.213 8.280 -0.130 0.000 0.568 55 P HA -0.072 4.380 4.420 0.053 0.000 0.239 55 P C -1.133 176.198 177.300 0.051 0.000 1.184 55 P CA 0.289 63.430 63.100 0.068 0.000 0.760 55 P CB 0.310 32.038 31.700 0.048 0.000 0.884 56 R N 0.901 121.440 120.500 0.064 0.000 2.221 56 R HA 0.285 4.638 4.340 0.021 0.000 0.327 56 R C -2.044 174.282 176.300 0.044 0.000 1.033 56 R CA -2.533 53.588 56.100 0.035 0.000 0.887 56 R CB 0.451 30.755 30.300 0.007 0.000 1.057 56 R HN -0.284 7.953 8.270 0.111 0.099 0.455 57 P HA 0.089 4.525 4.420 0.026 0.000 0.271 57 P C -1.041 176.275 177.300 0.027 0.000 1.233 57 P CA -0.369 62.746 63.100 0.025 0.000 0.764 57 P CB 0.345 32.055 31.700 0.016 0.000 0.825 58 L N -0.221 121.019 121.223 0.029 0.000 2.277 58 L HA 0.412 4.775 4.340 0.039 0.000 0.284 58 L C -0.281 176.599 176.870 0.018 0.000 1.028 58 L CA -1.249 53.611 54.840 0.034 0.000 0.835 58 L CB 0.061 42.148 42.059 0.047 0.000 1.215 58 L HN -0.092 8.154 8.230 0.027 0.000 0.425 59 L N 5.983 127.215 121.223 0.015 0.000 2.456 59 L HA -0.007 4.327 4.340 -0.010 0.000 0.272 59 L C -0.513 176.341 176.870 -0.027 0.000 1.189 59 L CA 0.364 55.202 54.840 -0.003 0.000 0.846 59 L CB 0.863 42.924 42.059 0.003 0.000 1.111 59 L HN 0.300 8.544 8.230 0.024 0.000 0.475 60 Q N 3.702 123.463 119.800 -0.064 0.000 2.226 60 Q HA 0.167 4.407 4.340 -0.166 0.000 0.256 60 Q C -0.906 174.977 176.000 -0.195 0.000 0.962 60 Q CA -0.820 54.896 55.803 -0.144 0.000 0.887 60 Q CB 1.715 30.374 28.738 -0.131 0.000 1.282 60 Q HN 0.050 8.289 8.270 -0.052 0.000 0.449 61 R N -0.396 119.860 120.500 -0.406 0.000 2.846 61 R HA 0.390 4.623 4.340 -0.179 0.000 0.263 61 R C -1.945 174.016 176.300 -0.565 0.000 1.080 61 R CA -0.540 55.348 56.100 -0.354 0.000 0.961 61 R CB 3.398 33.612 30.300 -0.143 0.000 1.231 61 R HN 0.553 8.445 8.270 -0.631 0.000 0.465 62 E N -1.544 118.580 120.200 -0.126 0.000 2.423 62 E HA 0.781 5.387 4.350 0.217 -0.126 0.280 62 E C -2.196 174.569 176.600 0.275 0.000 1.030 62 E CA -1.479 54.986 56.400 0.109 0.000 0.812 62 E CB 2.684 32.404 29.700 0.033 0.000 1.313 62 E HN 0.024 8.382 8.360 -0.003 0.000 0.456 63 L N 0.058 121.465 121.223 0.306 0.000 2.334 63 L HA 0.390 4.844 4.340 0.190 0.000 0.272 63 L C -1.219 175.753 176.870 0.170 0.000 1.020 63 L CA -0.765 54.204 54.840 0.215 0.000 0.812 63 L CB 3.208 45.383 42.059 0.193 0.000 1.264 63 L HN 0.031 8.462 8.230 0.334 0.000 0.439 64 M N 4.071 123.757 119.600 0.143 0.000 2.043 64 M HA 0.377 5.076 4.480 0.143 -0.133 0.322 64 M C -1.431 174.959 176.300 0.149 0.000 0.962 64 M CA -0.548 54.832 55.300 0.132 0.000 0.927 64 M CB 0.808 33.462 32.600 0.090 0.000 1.466 64 M HN 0.172 8.540 8.290 0.130 0.000 0.412 65 V N 5.696 125.737 119.914 0.213 0.000 2.709 65 V HA 0.673 4.886 4.120 0.156 0.000 0.308 65 V C -2.620 173.624 176.094 0.249 0.000 1.062 65 V CA -4.040 58.401 62.300 0.236 0.000 0.901 65 V CB 2.640 34.663 31.823 0.333 0.000 1.003 65 V HN 0.263 8.601 8.190 0.246 0.000 0.425 66 P HA 0.090 4.675 4.420 0.047 -0.137 0.272 66 P C 1.302 178.682 177.300 0.134 0.000 1.223 66 P CA -0.599 62.554 63.100 0.088 0.000 0.784 66 P CB 0.623 32.347 31.700 0.040 0.000 0.923 67 G N 1.276 110.107 108.800 0.052 0.000 2.513 67 G HA2 -0.424 3.738 3.960 0.337 0.000 0.219 67 G HA3 -0.424 3.743 3.960 0.110 -0.142 0.219 67 G C 0.316 175.256 174.900 0.068 0.000 1.160 67 G CA 2.100 47.297 45.100 0.162 0.000 0.767 67 G HN 0.167 8.351 8.290 -0.018 0.095 0.571 68 T N -0.424 114.122 114.554 -0.013 0.000 2.869 68 T HA -0.300 4.046 4.350 -0.006 0.000 0.270 68 T C -0.207 174.300 174.700 -0.321 0.000 1.082 68 T CA 2.007 64.056 62.100 -0.085 0.000 1.123 68 T CB 0.015 68.870 68.868 -0.023 0.000 0.856 68 T HN 0.022 8.271 8.240 0.019 0.003 0.499 69 R N -0.259 120.045 120.500 -0.325 0.000 2.387 69 R HA 0.172 4.284 4.340 -0.380 0.000 0.314 69 R C -1.308 174.692 176.300 -0.500 0.000 0.958 69 R CA -0.866 55.018 56.100 -0.360 0.000 0.846 69 R CB 1.962 32.194 30.300 -0.113 0.000 1.147 69 R HN -0.286 7.718 8.270 -0.139 0.183 0.447 70 H N 3.681 122.506 119.070 -0.408 0.000 2.328 70 H HA 0.263 4.131 4.556 -1.146 0.000 0.230 70 H C -1.428 172.832 175.328 -1.779 0.000 1.481 70 H CA -1.249 53.962 56.048 -1.395 0.000 1.306 70 H CB -0.883 27.935 29.762 -1.574 0.000 1.531 70 H HN 0.416 8.393 8.280 -0.506 0.000 0.533 71 S N -1.198 113.914 115.700 -0.980 0.000 2.564 71 S HA 0.556 4.846 4.470 -0.597 -0.179 0.274 71 S C -1.653 172.991 174.600 0.073 0.000 1.124 71 S CA -1.668 56.251 58.200 -0.468 0.000 0.869 71 S CB 3.548 66.610 63.200 -0.230 0.000 1.105 71 S HN -0.607 7.413 8.310 -0.483 0.000 0.472 72 A N 1.317 124.230 122.820 0.155 0.000 2.480 72 A HA 0.134 4.541 4.320 0.145 0.000 0.289 72 A C -2.599 174.999 177.584 0.024 0.000 1.044 72 A CA 0.408 52.550 52.037 0.175 0.000 0.761 72 A CB 2.024 21.199 19.000 0.292 0.000 1.289 72 A HN 0.253 8.441 8.150 0.063 0.000 0.401 73 V N 5.268 125.157 119.914 -0.041 0.000 2.378 73 V HA 0.497 4.741 4.120 -0.102 -0.185 0.288 73 V C -1.109 174.868 176.094 -0.196 0.000 1.016 73 V CA -1.646 60.594 62.300 -0.101 0.000 0.840 73 V CB 2.056 33.838 31.823 -0.068 0.000 0.994 73 V HN 0.181 8.360 8.190 -0.020 0.000 0.431 74 L N 8.517 129.559 121.223 -0.301 0.000 2.307 74 L HA 0.310 4.341 4.340 -0.515 0.000 0.282 74 L C -1.167 175.525 176.870 -0.298 0.000 1.051 74 L CA -1.342 53.214 54.840 -0.473 0.000 0.804 74 L CB 0.366 41.961 42.059 -0.774 0.000 1.197 74 L HN -0.108 7.968 8.230 -0.257 0.000 0.431 75 R N 0.477 120.842 120.500 -0.224 0.000 2.939 75 R HA 0.190 4.449 4.340 -0.135 0.000 0.254 75 R C -0.818 175.427 176.300 -0.091 0.000 1.123 75 R CA -1.401 54.622 56.100 -0.129 0.000 1.020 75 R CB 2.306 32.562 30.300 -0.072 0.000 1.206 75 R HN 0.179 8.313 8.270 -0.226 0.000 0.491 76 D N -1.727 118.642 120.400 -0.052 0.000 2.723 76 D HA -0.341 4.297 4.640 -0.002 0.000 0.236 76 D C -1.141 175.149 176.300 -0.016 0.000 1.138 76 D CA 1.111 55.104 54.000 -0.012 0.000 0.676 76 D CB -1.023 39.791 40.800 0.022 0.000 1.069 76 D HN 0.171 8.512 8.370 -0.049 0.000 0.430 77 L N -4.358 116.820 121.223 -0.074 0.000 2.387 77 L HA 0.082 4.374 4.340 -0.081 0.000 0.266 77 L C -0.187 176.732 176.870 0.082 0.000 1.059 77 L CA -1.160 53.612 54.840 -0.112 0.000 0.801 77 L CB 1.136 42.949 42.059 -0.410 0.000 1.223 77 L HN -0.258 7.921 8.230 -0.085 0.000 0.456 78 R N -0.193 120.488 120.500 0.302 0.000 2.726 78 R HA -0.056 4.378 4.340 0.156 0.000 0.272 78 R C -0.284 176.122 176.300 0.178 0.000 1.097 78 R CA 0.041 56.286 56.100 0.242 0.000 1.198 78 R CB 1.731 32.182 30.300 0.251 0.000 1.114 78 R HN 0.352 8.978 8.270 0.593 0.000 0.550 79 S N -0.032 115.734 115.700 0.110 0.000 2.525 79 S HA 0.281 4.987 4.470 0.074 -0.191 0.278 79 S C -0.042 174.602 174.600 0.073 0.000 1.234 79 S CA -0.219 58.027 58.200 0.077 0.000 1.058 79 S CB 1.052 64.281 63.200 0.048 0.000 0.983 79 S HN 0.169 8.536 8.310 0.094 0.000 0.495 80 G N 3.059 111.898 108.800 0.065 0.000 2.421 80 G HA2 -0.451 3.753 3.960 0.051 0.000 0.300 80 G HA3 -0.451 3.532 3.960 0.038 0.000 0.300 80 G C -0.751 174.182 174.900 0.055 0.000 0.974 80 G CA 1.113 46.244 45.100 0.053 0.000 1.062 80 G HN 0.209 8.443 8.290 0.061 0.092 0.514 81 T N 0.754 115.362 114.554 0.091 0.000 2.893 81 T HA 0.290 4.643 4.350 0.006 0.000 0.291 81 T C -1.585 173.158 174.700 0.072 0.000 1.028 81 T CA -1.272 60.855 62.100 0.046 0.000 0.995 81 T CB 2.940 71.811 68.868 0.005 0.000 1.051 81 T HN -0.039 8.282 8.240 0.136 0.001 0.470 82 L N 5.042 126.251 121.223 -0.023 0.000 2.265 82 L HA 0.294 4.859 4.340 0.095 -0.168 0.288 82 L C -1.189 175.639 176.870 -0.069 0.000 1.058 82 L CA -0.771 54.076 54.840 0.012 0.000 0.809 82 L CB 0.116 42.172 42.059 -0.006 0.000 1.179 82 L HN 0.358 8.551 8.230 -0.063 0.000 0.429 83 Y N 6.301 126.619 120.300 0.030 0.000 2.387 83 Y HA 0.025 4.607 4.550 0.053 0.000 0.336 83 Y C -0.944 174.981 175.900 0.042 0.000 1.067 83 Y CA -0.460 57.669 58.100 0.048 0.000 1.114 83 Y CB 3.458 41.958 38.460 0.066 0.000 1.208 83 Y HN 0.262 8.719 8.280 0.294 0.000 0.458 84 S N 1.427 117.235 115.700 0.179 0.000 2.404 84 S HA 0.273 4.792 4.470 0.082 0.000 0.309 84 S C -0.966 173.716 174.600 0.136 0.000 1.076 84 S CA -0.907 57.359 58.200 0.110 0.000 1.095 84 S CB -0.438 62.795 63.200 0.055 0.000 0.972 84 S HN -0.111 8.301 8.310 0.170 0.000 0.484 85 L N 7.540 128.821 121.223 0.098 0.000 2.360 85 L HA 0.605 5.187 4.340 0.154 -0.150 0.271 85 L C 0.194 177.050 176.870 -0.023 0.000 1.057 85 L CA -0.945 53.941 54.840 0.077 0.000 0.803 85 L CB 1.766 43.852 42.059 0.045 0.000 1.207 85 L HN -0.317 7.958 8.230 0.074 0.000 0.445 86 T N 2.916 117.430 114.554 -0.067 0.000 3.355 86 T HA 0.377 4.768 4.350 -0.276 -0.207 0.324 86 T C -1.502 172.966 174.700 -0.388 0.000 0.932 86 T CA 0.017 61.971 62.100 -0.243 0.000 1.032 86 T CB 1.803 70.542 68.868 -0.214 0.000 1.027 86 T HN -0.018 8.225 8.240 0.005 0.000 0.456 87 L N 7.449 128.367 121.223 -0.509 0.000 2.399 87 L HA 0.183 4.445 4.340 -0.351 -0.133 0.266 87 L C -2.308 174.168 176.870 -0.655 0.000 1.114 87 L CA -1.024 53.485 54.840 -0.551 0.000 0.804 87 L CB 2.614 44.165 42.059 -0.847 0.000 1.146 87 L HN 0.062 8.006 8.230 -0.476 0.000 0.451 88 Y N 1.256 121.452 120.300 -0.174 0.000 2.361 88 Y HA 0.428 5.047 4.550 -0.173 -0.173 0.337 88 Y C 0.138 175.963 175.900 -0.125 0.000 0.965 88 Y CA -1.428 56.588 58.100 -0.140 0.000 1.091 88 Y CB 3.263 41.662 38.460 -0.101 0.000 1.182 88 Y HN -0.185 8.080 8.280 -0.026 0.000 0.450 89 G N 3.669 112.337 108.800 -0.219 0.000 2.915 89 G HA2 0.105 3.539 3.960 -0.877 0.000 0.298 89 G HA3 0.105 3.021 3.960 -1.920 -0.108 0.298 89 G C -1.057 173.629 174.900 -0.357 0.000 0.837 89 G CA -0.704 43.890 45.100 -0.844 0.000 1.752 89 G HN 1.002 9.261 8.290 -0.216 -0.099 0.526 90 L N 5.451 126.548 121.223 -0.209 0.000 2.698 90 L HA -0.215 4.083 4.340 -0.070 0.000 0.272 90 L C -0.302 176.589 176.870 0.035 0.000 1.154 90 L CA 0.053 54.850 54.840 -0.072 0.000 0.964 90 L CB -1.382 40.637 42.059 -0.068 0.000 1.272 90 L HN -0.408 7.643 8.230 -0.250 0.029 0.483 91 R N 5.029 125.577 120.500 0.080 0.000 2.335 91 R HA -0.099 4.320 4.340 0.132 0.000 0.223 91 R C -0.326 176.000 176.300 0.043 0.000 0.940 91 R CA 0.814 56.972 56.100 0.098 0.000 1.086 91 R CB 0.191 30.544 30.300 0.088 0.000 1.073 91 R HN -0.062 8.209 8.270 0.001 0.000 0.504 92 G N 0.303 109.121 108.800 0.031 0.000 1.732 92 G HA2 -0.191 3.781 3.960 0.021 0.000 0.054 92 G HA3 -0.191 3.797 3.960 0.046 0.000 0.054 92 G C -1.439 173.489 174.900 0.046 0.000 0.951 92 G CA -0.072 45.049 45.100 0.036 0.000 1.146 92 G HN -0.245 7.951 8.290 0.015 0.103 0.353 93 P HA 0.062 4.516 4.420 0.056 0.000 0.214 93 P C -0.187 177.194 177.300 0.134 0.000 1.162 93 P CA 1.657 64.813 63.100 0.093 0.000 0.874 93 P CB -0.091 31.667 31.700 0.097 0.000 0.784 94 H N -3.293 115.777 119.070 -0.001 0.000 2.797 94 H HA 0.315 4.853 4.556 -0.030 0.000 0.372 94 H C -1.465 173.868 175.328 0.009 0.000 1.168 94 H CA -1.833 54.209 56.048 -0.010 0.000 1.163 94 H CB 2.336 32.091 29.762 -0.010 0.000 1.778 94 H HN -0.559 7.937 8.280 0.360 0.000 0.551 95 K N 0.518 120.761 120.400 -0.263 0.000 2.436 95 K HA -0.248 3.972 4.320 -0.167 0.000 0.275 95 K C -0.346 175.991 176.600 -0.438 0.000 0.999 95 K CA 1.120 57.254 56.287 -0.255 0.000 0.980 95 K CB -0.003 32.417 32.500 -0.133 0.000 0.919 95 K HN 0.400 8.583 8.250 -0.111 0.000 0.484 96 A N 4.592 127.305 122.820 -0.179 0.000 1.938 96 A HA 0.144 4.340 4.320 -0.205 0.000 0.207 96 A C -0.940 176.683 177.584 0.067 0.000 1.292 96 A CA 0.951 52.953 52.037 -0.058 0.000 0.700 96 A CB 1.159 20.253 19.000 0.158 0.000 0.947 96 A HN 0.441 8.439 8.150 -0.073 0.109 0.476 97 D N -4.715 115.733 120.400 0.080 0.000 2.414 97 D HA 0.216 4.900 4.640 0.075 0.000 0.241 97 D C -2.050 174.235 176.300 -0.026 0.000 1.008 97 D CA -2.232 51.797 54.000 0.049 0.000 1.001 97 D CB 2.086 42.942 40.800 0.094 0.000 1.277 97 D HN -0.745 7.641 8.370 0.026 0.000 0.538 98 S N -1.529 114.110 115.700 -0.100 0.000 2.652 98 S HA 0.536 4.936 4.470 -0.500 -0.231 0.273 98 S C -1.478 172.942 174.600 -0.301 0.000 1.172 98 S CA -0.495 57.508 58.200 -0.328 0.000 1.009 98 S CB 2.689 65.711 63.200 -0.296 0.000 1.094 98 S HN 0.134 8.408 8.310 -0.059 0.000 0.471 99 I N 3.330 123.673 120.570 -0.378 0.000 2.750 99 I HA 0.263 4.321 4.170 -0.186 0.000 0.308 99 I C -2.216 173.738 176.117 -0.273 0.000 1.016 99 I CA -1.505 59.635 61.300 -0.268 0.000 1.098 99 I CB 3.477 41.330 38.000 -0.245 0.000 1.279 99 I HN 0.237 8.150 8.210 -0.494 0.000 0.454 100 Q N 3.949 123.646 119.800 -0.171 0.000 2.333 100 Q HA 0.444 4.837 4.340 -0.157 -0.147 0.268 100 Q C -0.740 175.206 176.000 -0.089 0.000 1.007 100 Q CA -0.989 54.737 55.803 -0.129 0.000 0.810 100 Q CB 2.647 31.334 28.738 -0.085 0.000 1.264 100 Q HN 0.196 8.386 8.270 -0.134 0.000 0.452 101 G N 4.985 113.739 108.800 -0.076 0.000 2.675 101 G HA2 0.428 4.369 3.960 -0.031 0.000 0.297 101 G HA3 0.428 4.362 3.960 -0.043 0.000 0.297 101 G C -1.887 173.011 174.900 -0.004 0.000 1.399 101 G CA -0.517 44.560 45.100 -0.039 0.000 0.981 101 G HN 0.119 8.358 8.290 -0.086 0.000 0.519 102 T N 2.355 116.913 114.554 0.006 0.000 2.928 102 T HA 0.540 5.060 4.350 0.045 -0.143 0.284 102 T C -1.139 173.581 174.700 0.034 0.000 1.008 102 T CA -2.003 60.113 62.100 0.027 0.000 1.057 102 T CB 1.784 70.664 68.868 0.019 0.000 1.018 102 T HN 0.006 8.245 8.240 -0.002 0.000 0.493 103 A N 0.285 123.139 122.820 0.057 0.000 2.577 103 A HA 0.278 4.620 4.320 0.038 0.000 0.297 103 A C -2.955 174.678 177.584 0.082 0.000 1.060 103 A CA 0.045 52.114 52.037 0.054 0.000 0.697 103 A CB 3.104 22.128 19.000 0.039 0.000 1.281 103 A HN -0.178 8.020 8.150 0.080 0.000 0.402 104 R N 3.008 123.545 120.500 0.062 0.000 2.265 104 R HA 0.475 5.037 4.340 0.106 -0.159 0.328 104 R C 0.409 176.749 176.300 0.068 0.000 0.969 104 R CA -1.495 54.649 56.100 0.073 0.000 0.832 104 R CB 1.764 32.091 30.300 0.046 0.000 1.139 104 R HN 0.323 8.619 8.270 0.043 0.000 0.457 105 T N 3.392 118.005 114.554 0.099 0.000 2.795 105 T HA -0.125 4.247 4.350 0.036 0.000 0.314 105 T C -0.077 174.651 174.700 0.047 0.000 1.069 105 T CA 0.141 62.280 62.100 0.066 0.000 1.071 105 T CB 0.926 69.847 68.868 0.087 0.000 0.988 105 T HN -0.137 8.198 8.240 0.159 0.000 0.543 106 L N -0.600 120.640 121.223 0.029 0.000 2.439 106 L HA 0.243 4.596 4.340 0.022 0.000 0.259 106 L C 0.125 177.010 176.870 0.025 0.000 1.129 106 L CA -0.346 54.507 54.840 0.022 0.000 0.803 106 L CB 1.274 43.339 42.059 0.011 0.000 1.161 106 L HN -0.383 7.752 8.230 0.020 0.106 0.462 107 S N 1.262 116.974 115.700 0.021 0.000 2.474 107 S HA 0.111 4.597 4.470 0.025 0.000 0.320 107 S C -0.581 174.027 174.600 0.014 0.000 1.067 107 S CA -0.196 58.016 58.200 0.020 0.000 1.127 107 S CB -0.163 63.049 63.200 0.019 0.000 0.971 107 S HN 0.161 8.482 8.310 0.017 0.000 0.472 108 G N 3.870 112.678 108.800 0.014 0.000 3.217 108 G HA2 0.425 4.390 3.960 0.008 0.000 0.213 108 G HA3 0.425 4.390 3.960 0.007 0.000 0.213 108 G C -2.890 172.015 174.900 0.009 0.000 1.294 108 G CA -1.645 43.461 45.100 0.009 0.000 0.987 108 G HN 0.032 8.332 8.290 0.017 0.000 0.584 109 P HA 0.062 4.486 4.420 0.007 0.000 0.268 109 P C -0.961 176.344 177.300 0.008 0.000 1.282 109 P CA 0.201 63.305 63.100 0.007 0.000 0.880 109 P CB -0.470 31.233 31.700 0.004 0.000 0.971 110 S N 3.691 119.396 115.700 0.010 0.000 2.732 110 S HA 0.290 4.766 4.470 0.010 0.000 0.293 110 S C -1.330 173.277 174.600 0.011 0.000 1.159 110 S CA -0.417 57.790 58.200 0.012 0.000 0.847 110 S CB 2.298 65.508 63.200 0.017 0.000 1.169 110 S HN -0.071 8.245 8.310 0.010 0.000 0.501 111 S N 1.273 116.980 115.700 0.012 0.000 2.704 111 S HA 0.342 4.817 4.470 0.008 0.000 0.296 111 S C 0.538 175.144 174.600 0.011 0.000 1.138 111 S CA -0.260 57.945 58.200 0.009 0.000 0.875 111 S CB 1.192 64.397 63.200 0.007 0.000 1.151 111 S HN 0.130 8.448 8.310 0.013 0.000 0.500 112 G N 0.000 108.804 108.800 0.007 0.000 5.446 112 G HA2 0.000 nan 3.960 nan 0.000 0.244 112 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 112 G CA 0.000 45.103 45.100 0.005 0.000 0.502 112 G HN 0.000 8.293 8.290 0.005 0.000 0.925