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 2db8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPVP ATPILQLEEC CTHNNSATLS WKQPPLSTVP ADGYILELDD DATA SEQUENCE GNGGQFREVY VGKETMCTVD GLHFNSTYNA RVKAFNKTGV SPYSKTLVLQ DATA SEQUENCE TSEGSGPSSG 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 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N -0.072 115.623 115.700 -0.008 0.000 2.726 2 S HA 0.303 4.768 4.470 -0.007 0.000 0.308 2 S C -0.125 174.471 174.600 -0.007 0.000 1.115 2 S CA -0.414 57.782 58.200 -0.007 0.000 0.965 2 S CB 2.046 65.241 63.200 -0.007 0.000 1.145 2 S HN 0.116 8.420 8.310 -0.009 0.000 0.532 3 S N 0.045 115.741 115.700 -0.006 0.000 2.741 3 S HA 0.267 4.733 4.470 -0.006 0.000 0.247 3 S C 0.363 174.959 174.600 -0.006 0.000 1.050 3 S CA -0.162 58.034 58.200 -0.006 0.000 1.025 3 S CB 0.742 63.938 63.200 -0.005 0.000 0.897 3 S HN 0.136 8.443 8.310 -0.006 0.000 0.508 4 G N 2.137 110.933 108.800 -0.006 0.000 2.797 4 G HA2 0.028 3.985 3.960 -0.005 0.000 0.211 4 G HA3 0.028 3.985 3.960 -0.005 0.000 0.211 4 G C 0.073 174.970 174.900 -0.006 0.000 1.236 4 G CA -0.058 45.039 45.100 -0.005 0.000 0.833 4 G HN -0.178 8.042 8.290 -0.006 0.067 0.624 5 S N 0.678 116.374 115.700 -0.007 0.000 2.586 5 S HA 0.087 4.552 4.470 -0.007 0.000 0.274 5 S C -0.542 174.053 174.600 -0.009 0.000 1.281 5 S CA 0.124 58.319 58.200 -0.007 0.000 1.035 5 S CB 0.957 64.152 63.200 -0.008 0.000 0.962 5 S HN -0.384 7.922 8.310 -0.007 0.000 0.512 6 S N 2.018 117.712 115.700 -0.009 0.000 2.774 6 S HA 0.132 4.595 4.470 -0.011 0.000 0.297 6 S C -0.803 173.789 174.600 -0.013 0.000 1.143 6 S CA 0.466 58.660 58.200 -0.010 0.000 1.090 6 S CB 0.503 63.697 63.200 -0.009 0.000 1.019 6 S HN 0.096 8.400 8.310 -0.009 0.000 0.482 7 G N 5.036 113.827 108.800 -0.015 0.000 3.332 7 G HA2 0.147 4.096 3.960 -0.018 0.000 0.300 7 G HA3 0.147 4.096 3.960 -0.019 0.000 0.300 7 G C -3.513 171.374 174.900 -0.022 0.000 2.973 7 G CA -0.034 45.055 45.100 -0.019 0.000 0.684 7 G HN -0.100 8.181 8.290 -0.014 0.000 0.317 8 P HA 0.109 4.514 4.420 -0.024 0.000 0.272 8 P C -0.736 176.544 177.300 -0.032 0.000 1.240 8 P CA -0.711 62.374 63.100 -0.025 0.000 0.791 8 P CB 1.118 32.804 31.700 -0.022 0.000 0.978 9 V N -5.113 114.780 119.914 -0.036 0.000 3.061 9 V HA -0.145 3.947 4.120 -0.047 0.000 0.306 9 V C -0.887 175.175 176.094 -0.052 0.000 1.118 9 V CA -1.765 60.508 62.300 -0.046 0.000 1.231 9 V CB -0.925 30.869 31.823 -0.048 0.000 0.956 9 V HN -0.110 8.060 8.190 -0.033 0.000 0.499 10 P HA -0.082 4.301 4.420 -0.062 0.000 0.271 10 P C -1.032 176.236 177.300 -0.054 0.000 1.216 10 P CA -0.877 62.175 63.100 -0.081 0.000 0.771 10 P CB 0.414 32.021 31.700 -0.155 0.000 0.864 11 A N 4.074 126.881 122.820 -0.022 0.000 2.580 11 A HA -0.181 4.136 4.320 -0.004 0.000 0.244 11 A C -0.055 177.542 177.584 0.021 0.000 1.045 11 A CA 0.705 52.744 52.037 0.004 0.000 0.761 11 A CB -0.082 18.933 19.000 0.025 0.000 0.962 11 A HN 0.018 8.157 8.150 -0.018 0.000 0.512 12 T N 6.322 120.886 114.554 0.017 0.000 2.933 12 T HA -0.127 4.232 4.350 0.015 0.000 0.306 12 T C -1.074 173.681 174.700 0.092 0.000 1.045 12 T CA 0.574 62.694 62.100 0.032 0.000 1.143 12 T CB -0.009 68.868 68.868 0.016 0.000 1.003 12 T HN 0.034 8.276 8.240 0.004 0.000 0.540 13 P HA -0.037 4.654 4.420 0.297 -0.093 0.272 13 P C -1.391 176.015 177.300 0.177 0.000 1.240 13 P CA -0.589 62.651 63.100 0.233 0.000 0.791 13 P CB 0.854 32.697 31.700 0.239 0.000 0.978 14 I N 0.665 121.366 120.570 0.218 0.000 2.330 14 I HA 0.059 4.302 4.170 0.122 0.000 0.289 14 I C -0.954 175.281 176.117 0.195 0.000 1.001 14 I CA -1.005 60.391 61.300 0.160 0.000 1.193 14 I CB 1.672 39.744 38.000 0.119 0.000 1.345 14 I HN 0.547 8.868 8.210 0.276 0.055 0.461 15 L N 8.351 129.666 121.223 0.154 0.000 2.565 15 L HA -0.163 4.318 4.340 0.235 0.000 0.275 15 L C -0.137 176.803 176.870 0.116 0.000 1.137 15 L CA 1.214 56.148 54.840 0.158 0.000 0.915 15 L CB -0.284 41.840 42.059 0.109 0.000 1.232 15 L HN 0.447 8.748 8.230 0.117 0.000 0.473 16 Q N 3.666 123.536 119.800 0.116 0.000 2.465 16 Q HA 0.063 4.435 4.340 0.053 0.000 0.361 16 Q C -0.914 175.110 176.000 0.040 0.000 0.957 16 Q CA -1.284 54.555 55.803 0.059 0.000 1.065 16 Q CB 0.579 29.337 28.738 0.033 0.000 1.274 16 Q HN 0.331 8.698 8.270 0.161 0.000 0.421 17 L N 0.732 121.986 121.223 0.052 0.000 2.747 17 L HA -0.299 4.063 4.340 0.036 0.000 0.286 17 L C 0.242 177.118 176.870 0.011 0.000 1.216 17 L CA 1.749 56.610 54.840 0.034 0.000 0.930 17 L CB -0.423 41.659 42.059 0.038 0.000 1.216 17 L HN -0.251 7.949 8.230 0.069 0.071 0.486 18 E N 6.366 126.562 120.200 -0.007 0.000 2.406 18 E HA 0.071 4.415 4.350 -0.010 0.000 0.204 18 E C -0.193 176.393 176.600 -0.022 0.000 0.820 18 E CA 0.298 56.687 56.400 -0.017 0.000 1.136 18 E CB 2.376 32.057 29.700 -0.032 0.000 1.129 18 E HN 0.502 8.855 8.360 -0.011 0.000 0.530 19 E N 1.701 121.882 120.200 -0.031 0.000 1.932 19 E HA 0.065 4.392 4.350 -0.040 0.000 0.275 19 E C -0.299 176.281 176.600 -0.033 0.000 1.159 19 E CA -0.271 56.104 56.400 -0.040 0.000 0.905 19 E CB -0.535 29.130 29.700 -0.058 0.000 1.059 19 E HN -0.056 8.284 8.360 -0.034 0.000 0.400 20 C N 2.275 121.560 119.300 -0.024 0.000 2.904 20 C HA 0.245 4.694 4.460 -0.018 0.000 0.524 20 C C 0.395 175.380 174.990 -0.009 0.000 1.313 20 C CA -0.434 58.577 59.018 -0.013 0.000 2.614 20 C CB 2.064 29.805 27.740 0.002 0.000 3.335 20 C HN 0.157 8.374 8.230 -0.022 0.000 0.519 21 C N 4.271 123.567 119.300 -0.006 0.000 2.400 21 C HA 0.126 4.595 4.460 0.014 0.000 0.457 21 C C -0.972 174.012 174.990 -0.009 0.000 1.020 21 C CA 0.086 59.106 59.018 0.003 0.000 1.258 21 C CB -1.522 26.224 27.740 0.011 0.000 1.532 21 C HN 0.221 8.447 8.230 -0.008 0.000 0.537 22 T N 4.512 119.049 114.554 -0.029 0.000 2.906 22 T HA 0.198 4.508 4.350 -0.068 0.000 0.295 22 T C -0.525 174.138 174.700 -0.062 0.000 1.075 22 T CA -1.234 60.809 62.100 -0.094 0.000 1.005 22 T CB 1.936 70.689 68.868 -0.192 0.000 1.136 22 T HN -0.363 7.831 8.240 -0.017 0.036 0.498 23 H N -0.489 118.600 119.070 0.032 0.000 2.372 23 H HA -0.086 4.497 4.556 0.045 0.000 0.301 23 H C -0.083 175.286 175.328 0.067 0.000 1.065 23 H CA 0.874 56.947 56.048 0.041 0.000 1.364 23 H CB -0.109 29.668 29.762 0.024 0.000 1.406 23 H HN 0.297 8.358 8.280 -0.366 0.000 0.521 24 N N -0.462 118.074 118.700 -0.275 0.000 2.263 24 N HA -0.117 4.732 4.740 0.181 0.000 0.239 24 N C 0.134 175.651 175.510 0.011 0.000 1.317 24 N CA -0.209 52.828 53.050 -0.023 0.000 0.909 24 N CB 0.537 38.941 38.487 -0.138 0.000 1.171 24 N HN -0.348 7.366 8.380 -1.110 0.000 0.492 25 N N -2.358 116.357 118.700 0.026 0.000 2.908 25 N HA 0.072 4.767 4.740 -0.075 0.000 0.316 25 N C -1.691 173.728 175.510 -0.152 0.000 1.619 25 N CA -1.222 51.778 53.050 -0.083 0.000 1.045 25 N CB -1.534 36.841 38.487 -0.188 0.000 1.357 25 N HN 0.293 8.700 8.380 0.045 0.000 0.501 26 S N -0.842 114.781 115.700 -0.127 0.000 2.594 26 S HA 0.460 4.995 4.470 -0.147 -0.153 0.296 26 S C -0.955 173.574 174.600 -0.119 0.000 1.124 26 S CA -1.149 56.974 58.200 -0.127 0.000 1.011 26 S CB 2.781 65.921 63.200 -0.100 0.000 1.016 26 S HN -0.860 7.483 8.310 -0.115 -0.102 0.485 27 A N 5.352 128.100 122.820 -0.121 0.000 2.341 27 A HA 0.389 4.661 4.320 -0.080 0.000 0.326 27 A C -0.398 177.147 177.584 -0.065 0.000 1.402 27 A CA -1.550 50.433 52.037 -0.090 0.000 0.957 27 A CB 0.813 19.755 19.000 -0.096 0.000 1.151 27 A HN 0.072 8.138 8.150 -0.140 0.000 0.533 28 T N 7.500 122.016 114.554 -0.063 0.000 2.814 28 T HA -0.136 4.282 4.350 -0.070 -0.110 0.297 28 T C -1.098 173.584 174.700 -0.030 0.000 0.956 28 T CA 1.422 63.485 62.100 -0.062 0.000 1.123 28 T CB 0.430 69.250 68.868 -0.080 0.000 0.902 28 T HN 0.213 8.413 8.240 -0.067 0.000 0.528 29 L N 7.992 129.214 121.223 -0.002 0.000 2.296 29 L HA 0.365 4.762 4.340 0.095 0.000 0.286 29 L C -1.167 175.668 176.870 -0.058 0.000 1.023 29 L CA -1.220 53.684 54.840 0.107 0.000 0.812 29 L CB 1.356 43.613 42.059 0.331 0.000 1.223 29 L HN 0.742 8.838 8.230 -0.027 0.118 0.421 30 S N 3.809 119.456 115.700 -0.087 0.000 2.204 30 S HA 0.227 4.427 4.470 -0.719 -0.162 0.178 30 S C -0.363 174.088 174.600 -0.248 0.000 1.493 30 S CA -1.364 56.623 58.200 -0.355 0.000 1.266 30 S CB 0.197 63.247 63.200 -0.251 0.000 1.232 30 S HN 0.168 8.494 8.310 0.026 0.000 0.406 31 W N 0.510 121.766 121.300 -0.074 0.000 1.722 31 W HA 0.073 4.892 4.660 -0.021 -0.172 0.351 31 W C -1.409 175.072 176.519 -0.065 0.000 1.496 31 W CA 0.671 57.988 57.345 -0.047 0.000 1.625 31 W CB 0.627 30.077 29.460 -0.016 0.000 1.398 31 W HN -0.508 7.644 8.180 -0.045 0.000 0.727 32 K N -2.826 117.708 120.400 0.223 0.000 2.578 32 K HA 0.197 4.522 4.320 0.008 0.000 0.269 32 K C -1.153 175.565 176.600 0.196 0.000 0.941 32 K CA -0.923 55.425 56.287 0.103 0.000 0.847 32 K CB 2.648 35.161 32.500 0.022 0.000 1.397 32 K HN -0.385 8.169 8.250 0.368 -0.084 0.422 33 Q N 2.443 122.349 119.800 0.176 0.000 2.340 33 Q HA 0.121 4.594 4.340 0.220 0.000 0.249 33 Q C -1.431 174.633 176.000 0.108 0.000 0.957 33 Q CA -1.462 54.447 55.803 0.177 0.000 0.882 33 Q CB 0.479 29.322 28.738 0.174 0.000 1.235 33 Q HN 0.337 8.685 8.270 0.130 0.000 0.439 34 P HA 0.209 4.665 4.420 0.060 0.000 0.272 34 P C -0.866 176.463 177.300 0.048 0.000 1.230 34 P CA -1.804 61.334 63.100 0.064 0.000 0.788 34 P CB -0.365 31.369 31.700 0.056 0.000 0.949 35 P HA -0.055 4.382 4.420 0.027 0.000 0.234 35 P C -0.615 176.699 177.300 0.023 0.000 1.167 35 P CA 1.331 64.447 63.100 0.027 0.000 0.763 35 P CB 0.358 32.071 31.700 0.022 0.000 0.835 36 L N -2.304 118.934 121.223 0.025 0.000 2.693 36 L HA 0.189 4.538 4.340 0.016 0.000 0.235 36 L C -0.559 176.323 176.870 0.020 0.000 1.127 36 L CA -0.959 53.892 54.840 0.019 0.000 0.914 36 L CB 0.067 42.136 42.059 0.017 0.000 1.193 36 L HN -0.580 7.592 8.230 0.030 0.076 0.502 37 S N 0.486 116.202 115.700 0.028 0.000 2.611 37 S HA -0.170 4.315 4.470 0.024 0.000 0.317 37 S C 0.896 175.507 174.600 0.018 0.000 1.208 37 S CA 1.187 59.404 58.200 0.028 0.000 1.217 37 S CB 0.008 63.236 63.200 0.046 0.000 1.085 37 S HN -0.524 7.625 8.310 0.034 0.181 0.529 38 T N 2.879 117.439 114.554 0.010 0.000 3.044 38 T HA 0.059 4.413 4.350 0.006 0.000 0.255 38 T C 0.184 174.884 174.700 -0.001 0.000 1.073 38 T CA 0.390 62.492 62.100 0.004 0.000 1.125 38 T CB 0.396 69.264 68.868 0.001 0.000 0.908 38 T HN 0.071 8.316 8.240 0.008 0.000 0.480 39 V N 4.657 124.567 119.914 -0.006 0.000 2.383 39 V HA 0.324 4.434 4.120 -0.016 0.000 0.275 39 V C -1.794 174.287 176.094 -0.022 0.000 1.036 39 V CA -3.320 58.969 62.300 -0.017 0.000 0.889 39 V CB 1.114 32.922 31.823 -0.026 0.000 0.985 39 V HN -0.630 7.558 8.190 -0.003 0.000 0.459 40 P HA 0.062 4.477 4.420 -0.009 0.000 0.271 40 P C -1.622 175.634 177.300 -0.074 0.000 1.218 40 P CA -0.670 62.412 63.100 -0.029 0.000 0.780 40 P CB 0.542 32.227 31.700 -0.024 0.000 0.901 41 A N 0.857 123.621 122.820 -0.093 0.000 2.311 41 A HA 0.140 4.313 4.320 -0.246 0.000 0.334 41 A C -1.373 176.072 177.584 -0.233 0.000 1.139 41 A CA -1.322 50.577 52.037 -0.230 0.000 0.830 41 A CB 2.451 21.221 19.000 -0.384 0.000 1.234 41 A HN -0.008 8.120 8.150 -0.036 0.000 0.483 42 D N -0.143 120.025 120.400 -0.387 0.000 2.422 42 D HA 0.189 4.721 4.640 -0.181 0.000 0.218 42 D C -0.101 175.933 176.300 -0.442 0.000 1.047 42 D CA 0.077 53.871 54.000 -0.343 0.000 0.885 42 D CB 2.799 43.394 40.800 -0.341 0.000 1.035 42 D HN 0.049 8.112 8.370 -0.512 0.000 0.502 43 G N -3.473 104.826 108.800 -0.835 0.000 2.600 43 G HA2 0.382 4.431 3.960 0.046 0.000 0.293 43 G HA3 0.382 3.837 3.960 -0.889 -0.029 0.293 43 G C -3.012 171.555 174.900 -0.556 0.000 1.408 43 G CA 0.432 45.172 45.100 -0.599 0.000 0.782 43 G HN -0.675 7.013 8.290 -1.003 0.000 0.482 44 Y N -3.193 117.235 120.300 0.214 0.000 2.457 44 Y HA 0.650 5.462 4.550 0.210 -0.136 0.343 44 Y C -1.375 174.667 175.900 0.236 0.000 0.994 44 Y CA -1.539 56.700 58.100 0.231 0.000 1.031 44 Y CB 4.093 42.626 38.460 0.122 0.000 1.246 44 Y HN -0.212 8.448 8.280 0.634 0.000 0.449 45 I N 0.734 121.455 120.570 0.252 0.000 2.377 45 I HA 0.454 4.833 4.170 0.084 -0.158 0.293 45 I C -1.104 175.047 176.117 0.058 0.000 0.987 45 I CA -1.120 60.246 61.300 0.110 0.000 1.185 45 I CB 2.421 40.439 38.000 0.029 0.000 1.341 45 I HN 0.928 9.163 8.210 0.218 0.106 0.455 46 L N 6.114 127.395 121.223 0.097 0.000 2.352 46 L HA 0.408 4.820 4.340 -0.057 -0.106 0.269 46 L C -0.597 176.293 176.870 0.032 0.000 1.034 46 L CA -0.788 54.081 54.840 0.048 0.000 0.806 46 L CB 2.516 44.667 42.059 0.152 0.000 1.244 46 L HN 0.898 9.116 8.230 0.156 0.105 0.447 47 E N -0.992 119.197 120.200 -0.019 0.000 2.343 47 E HA 0.935 5.527 4.350 0.020 -0.230 0.278 47 E C -1.830 174.816 176.600 0.077 0.000 0.910 47 E CA -0.818 55.571 56.400 -0.018 0.000 0.757 47 E CB 4.018 33.579 29.700 -0.231 0.000 1.218 47 E HN -0.067 8.273 8.360 -0.033 0.000 0.435 48 L N 2.870 124.155 121.223 0.104 0.000 2.549 48 L HA 0.642 5.299 4.340 0.187 -0.205 0.259 48 L C -2.638 174.206 176.870 -0.044 0.000 0.934 48 L CA -0.381 54.514 54.840 0.092 0.000 0.865 48 L CB 4.840 46.932 42.059 0.055 0.000 1.352 48 L HN -0.073 8.200 8.230 0.072 0.000 0.410 49 D N 2.748 123.008 120.400 -0.233 0.000 2.383 49 D HA 0.101 4.534 4.640 -0.345 0.000 0.248 49 D C 0.430 176.686 176.300 -0.075 0.000 1.170 49 D CA -0.136 53.647 54.000 -0.363 0.000 0.977 49 D CB 2.381 42.734 40.800 -0.745 0.000 1.120 49 D HN -0.285 7.954 8.370 -0.219 0.000 0.481 50 D N 1.216 121.534 120.400 -0.136 0.000 2.870 50 D HA -0.082 4.646 4.640 0.147 0.000 0.241 50 D C -0.039 176.065 176.300 -0.327 0.000 1.234 50 D CA -0.742 53.215 54.000 -0.072 0.000 0.844 50 D CB -2.252 38.486 40.800 -0.104 0.000 1.051 50 D HN 0.348 8.593 8.370 -0.209 0.000 0.469 51 G N -0.721 107.689 108.800 -0.650 0.000 2.321 51 G HA2 -0.470 2.999 3.960 -1.103 0.000 0.287 51 G HA3 -0.470 2.648 3.960 -1.404 0.000 0.287 51 G C -0.663 173.920 174.900 -0.529 0.000 1.018 51 G CA 1.223 45.709 45.100 -1.023 0.000 0.855 51 G HN -0.473 7.425 8.290 -0.462 0.115 0.507 52 N N -0.001 118.472 118.700 -0.378 0.000 2.463 52 N HA -0.030 4.565 4.740 -0.241 0.000 0.183 52 N C 0.669 176.052 175.510 -0.212 0.000 1.064 52 N CA 0.353 53.249 53.050 -0.257 0.000 0.879 52 N CB 2.409 40.773 38.487 -0.205 0.000 1.148 52 N HN -0.173 8.287 8.380 -0.380 -0.308 0.451 53 G N -1.913 106.740 108.800 -0.245 0.000 2.215 53 G HA2 -0.273 3.568 3.960 -0.199 0.000 0.198 53 G HA3 -0.273 3.607 3.960 -0.134 0.000 0.198 53 G C -0.984 173.832 174.900 -0.140 0.000 1.047 53 G CA -0.019 44.973 45.100 -0.181 0.000 0.747 53 G HN -0.103 8.320 8.290 -0.313 -0.320 0.495 54 G N -0.935 107.750 108.800 -0.191 0.000 3.345 54 G HA2 0.135 4.059 3.960 -0.060 0.000 0.202 54 G HA3 0.135 4.029 3.960 -0.110 0.000 0.202 54 G C -1.273 173.572 174.900 -0.091 0.000 1.740 54 G CA -0.510 44.522 45.100 -0.113 0.000 0.806 54 G HN -0.082 8.412 8.290 -0.274 -0.369 0.718 55 Q N -0.195 119.558 119.800 -0.077 0.000 2.215 55 Q HA 0.173 4.644 4.340 0.218 0.000 0.256 55 Q C -0.938 175.026 176.000 -0.060 0.000 0.972 55 Q CA -0.950 54.883 55.803 0.050 0.000 0.889 55 Q CB 2.398 31.177 28.738 0.068 0.000 1.281 55 Q HN 0.018 8.234 8.270 -0.090 0.000 0.456 56 F N -1.206 118.710 119.950 -0.056 0.000 2.404 56 F HA 0.107 4.590 4.527 -0.074 0.000 0.339 56 F C 0.306 176.062 175.800 -0.073 0.000 1.105 56 F CA -0.690 57.253 58.000 -0.095 0.000 1.087 56 F CB 0.698 39.573 39.000 -0.208 0.000 1.143 56 F HN 0.072 8.724 8.300 0.587 0.000 0.491 57 R N 1.536 122.082 120.500 0.077 0.000 2.873 57 R HA 0.341 4.719 4.340 0.065 0.000 0.264 57 R C -1.001 175.325 176.300 0.043 0.000 1.026 57 R CA -1.880 54.251 56.100 0.051 0.000 1.002 57 R CB 1.752 32.065 30.300 0.022 0.000 1.174 57 R HN 0.052 8.344 8.270 0.036 0.000 0.488 58 E N 1.278 121.500 120.200 0.037 0.000 2.344 58 E HA 0.152 4.759 4.350 0.040 -0.234 0.270 58 E C 0.217 176.843 176.600 0.044 0.000 1.021 58 E CA 1.004 57.425 56.400 0.034 0.000 0.887 58 E CB 0.356 30.060 29.700 0.007 0.000 0.997 58 E HN 0.326 8.706 8.360 0.034 0.000 0.429 59 V N -0.066 119.893 119.914 0.074 0.000 3.484 59 V HA 0.169 4.333 4.120 0.074 0.000 0.252 59 V C -1.160 175.046 176.094 0.187 0.000 1.282 59 V CA -0.193 62.167 62.300 0.102 0.000 1.104 59 V CB 2.224 34.102 31.823 0.090 0.000 0.868 59 V HN 0.061 8.301 8.190 0.083 0.000 0.457 60 Y N -0.775 119.549 120.300 0.041 0.000 2.604 60 Y HA 0.218 4.806 4.550 0.064 0.000 0.331 60 Y C -2.873 173.081 175.900 0.091 0.000 1.158 60 Y CA -0.301 57.842 58.100 0.072 0.000 1.056 60 Y CB 3.224 41.748 38.460 0.106 0.000 1.330 60 Y HN -0.843 7.556 8.280 0.199 0.000 0.457 61 V N 4.527 123.843 119.914 -0.996 0.000 2.823 61 V HA 0.889 4.994 4.120 -0.471 -0.268 0.296 61 V C -2.071 173.664 176.094 -0.598 0.000 1.250 61 V CA -1.631 60.279 62.300 -0.651 0.000 0.939 61 V CB 2.420 34.086 31.823 -0.263 0.000 1.062 61 V HN 0.056 7.580 8.190 -1.109 0.000 0.433 62 G N 7.111 115.783 108.800 -0.213 0.000 2.619 62 G HA2 0.261 4.279 3.960 0.097 0.000 0.146 62 G HA3 0.261 4.218 3.960 -0.004 0.000 0.146 62 G C -2.518 172.539 174.900 0.261 0.000 1.192 62 G CA 0.825 45.957 45.100 0.052 0.000 1.063 62 G HN -0.190 8.111 8.290 0.019 0.000 0.538 63 K N 0.144 120.702 120.400 0.263 0.000 2.536 63 K HA 0.309 4.839 4.320 0.350 0.000 0.203 63 K C 0.077 176.832 176.600 0.259 0.000 1.063 63 K CA -0.600 55.848 56.287 0.268 0.000 1.063 63 K CB 0.146 32.734 32.500 0.146 0.000 0.843 63 K HN 0.169 8.559 8.250 0.234 0.000 0.521 64 E N 1.380 121.771 120.200 0.318 0.000 2.280 64 E HA 0.135 4.523 4.350 0.065 0.000 0.261 64 E C -0.520 176.060 176.600 -0.034 0.000 1.088 64 E CA -0.480 56.011 56.400 0.152 0.000 0.915 64 E CB 0.913 30.721 29.700 0.179 0.000 1.141 64 E HN -0.549 8.030 8.360 0.465 0.059 0.433 65 T N -3.798 110.554 114.554 -0.336 0.000 3.266 65 T HA 0.119 3.734 4.350 -1.225 0.000 0.278 65 T C -1.063 173.031 174.700 -1.011 0.000 1.010 65 T CA -0.660 60.936 62.100 -0.841 0.000 0.909 65 T CB 0.344 68.843 68.868 -0.614 0.000 1.122 65 T HN 0.156 8.250 8.240 -0.244 0.000 0.536 66 M N 2.156 121.315 119.600 -0.736 0.000 2.331 66 M HA 0.431 4.749 4.480 -0.703 -0.260 0.249 66 M C -2.036 174.030 176.300 -0.390 0.000 1.010 66 M CA 0.654 55.616 55.300 -0.563 0.000 0.939 66 M CB 2.279 34.665 32.600 -0.358 0.000 2.126 66 M HN -0.472 7.445 8.290 -0.506 0.069 0.472 67 C N 5.724 124.817 119.300 -0.345 0.000 2.782 67 C HA 0.375 4.660 4.460 -0.292 0.000 0.328 67 C C -2.127 172.755 174.990 -0.179 0.000 1.145 67 C CA -1.116 57.699 59.018 -0.337 0.000 1.358 67 C CB 4.013 31.273 27.740 -0.799 0.000 1.841 67 C HN 0.758 8.803 8.230 -0.308 0.000 0.477 68 T N 6.544 121.011 114.554 -0.144 0.000 2.916 68 T HA 0.335 4.797 4.350 -0.076 -0.159 0.292 68 T C -1.542 173.113 174.700 -0.075 0.000 1.055 68 T CA -1.878 60.166 62.100 -0.093 0.000 1.009 68 T CB 1.582 70.398 68.868 -0.087 0.000 1.118 68 T HN 0.039 8.188 8.240 -0.151 0.000 0.497 69 V N 2.969 122.840 119.914 -0.072 0.000 2.667 69 V HA 0.286 4.381 4.120 -0.042 0.000 0.308 69 V C -2.368 173.675 176.094 -0.085 0.000 1.048 69 V CA -1.962 60.298 62.300 -0.066 0.000 0.928 69 V CB 2.300 34.079 31.823 -0.073 0.000 1.004 69 V HN 0.033 8.175 8.190 -0.081 0.000 0.444 70 D N 5.242 125.602 120.400 -0.067 0.000 2.252 70 D HA 0.019 4.607 4.640 -0.086 0.000 0.245 70 D C -0.085 176.165 176.300 -0.083 0.000 1.009 70 D CA -0.743 53.215 54.000 -0.070 0.000 0.870 70 D CB 1.345 42.121 40.800 -0.039 0.000 1.251 70 D HN 0.024 8.366 8.370 -0.047 0.000 0.460 71 G N 2.728 111.464 108.800 -0.106 0.000 2.643 71 G HA2 -0.452 3.437 3.960 -0.118 0.000 0.280 71 G HA3 -0.452 3.455 3.960 -0.088 0.000 0.280 71 G C -1.717 173.066 174.900 -0.195 0.000 1.120 71 G CA 0.043 45.068 45.100 -0.125 0.000 1.165 71 G HN 0.197 8.594 8.290 -0.103 -0.169 0.540 72 L N 1.521 122.555 121.223 -0.315 0.000 2.313 72 L HA 0.118 4.278 4.340 -0.301 0.000 0.283 72 L C -0.456 176.113 176.870 -0.502 0.000 1.013 72 L CA -1.412 53.179 54.840 -0.415 0.000 0.816 72 L CB 1.706 43.443 42.059 -0.536 0.000 1.236 72 L HN -0.607 7.427 8.230 -0.327 0.000 0.419 73 H N 2.393 121.333 119.070 -0.216 0.000 2.913 73 H HA -0.052 4.459 4.556 -0.076 0.000 0.365 73 H C -0.402 174.802 175.328 -0.207 0.000 1.155 73 H CA 1.366 57.376 56.048 -0.064 0.000 1.417 73 H CB 1.025 30.905 29.762 0.196 0.000 1.386 73 H HN -0.394 8.079 8.280 0.321 0.000 0.614 74 F N -1.756 118.329 119.950 0.224 0.000 2.525 74 F HA -0.051 4.568 4.527 0.154 0.000 0.346 74 F C 0.087 175.969 175.800 0.137 0.000 1.072 74 F CA -1.212 56.877 58.000 0.150 0.000 1.033 74 F CB 1.795 40.842 39.000 0.079 0.000 1.324 74 F HN -0.131 8.431 8.300 0.437 0.000 0.491 75 N N 0.854 119.740 118.700 0.309 0.000 2.696 75 N HA -0.463 4.364 4.740 0.144 0.000 0.254 75 N C -1.506 174.074 175.510 0.116 0.000 0.988 75 N CA 1.701 54.855 53.050 0.173 0.000 0.775 75 N CB -0.774 37.796 38.487 0.138 0.000 0.933 75 N HN 0.434 9.032 8.380 0.363 0.000 0.539 76 S N -1.251 114.515 115.700 0.111 0.000 2.603 76 S HA 0.185 4.631 4.470 -0.039 0.000 0.274 76 S C -1.102 173.465 174.600 -0.055 0.000 1.168 76 S CA -0.791 57.401 58.200 -0.014 0.000 0.963 76 S CB 3.530 66.683 63.200 -0.077 0.000 1.078 76 S HN -0.031 8.369 8.310 0.166 0.010 0.477 77 T N 6.749 121.235 114.554 -0.112 0.000 2.928 77 T HA -0.138 4.226 4.350 0.023 0.000 0.305 77 T C -1.581 172.981 174.700 -0.229 0.000 1.035 77 T CA 1.517 63.568 62.100 -0.081 0.000 1.145 77 T CB 0.506 69.336 68.868 -0.064 0.000 0.963 77 T HN 0.230 8.404 8.240 -0.110 0.000 0.545 78 Y N 2.470 122.754 120.300 -0.027 0.000 2.425 78 Y HA 0.053 4.555 4.550 -0.079 0.000 0.344 78 Y C -1.563 174.337 175.900 -0.000 0.000 0.969 78 Y CA -0.952 57.123 58.100 -0.042 0.000 1.052 78 Y CB 3.673 42.107 38.460 -0.044 0.000 1.215 78 Y HN 0.202 8.572 8.280 0.150 0.000 0.451 79 N N 4.265 123.065 118.700 0.166 0.000 2.443 79 N HA 0.473 5.514 4.740 0.205 -0.178 0.269 79 N C -2.192 173.532 175.510 0.356 0.000 0.985 79 N CA -0.415 52.788 53.050 0.254 0.000 0.921 79 N CB 3.052 41.756 38.487 0.362 0.000 1.195 79 N HN 0.455 8.880 8.380 0.076 0.000 0.492 80 A N 3.005 125.966 122.820 0.235 0.000 2.350 80 A HA 1.083 5.703 4.320 0.229 -0.163 0.318 80 A C -2.246 175.373 177.584 0.058 0.000 1.132 80 A CA -2.064 50.072 52.037 0.164 0.000 0.811 80 A CB 4.028 23.084 19.000 0.093 0.000 1.313 80 A HN 0.835 9.091 8.150 0.177 0.000 0.454 81 R N -2.948 117.532 120.500 -0.033 0.000 2.563 81 R HA 0.332 4.646 4.340 -0.043 0.000 0.262 81 R C -3.092 173.144 176.300 -0.107 0.000 1.128 81 R CA -0.312 55.724 56.100 -0.107 0.000 0.969 81 R CB 3.079 33.217 30.300 -0.270 0.000 1.251 81 R HN 0.342 8.601 8.270 -0.017 0.000 0.442 82 V N 2.854 122.719 119.914 -0.081 0.000 2.715 82 V HA 0.766 4.957 4.120 -0.158 -0.166 0.310 82 V C -2.044 174.009 176.094 -0.069 0.000 1.054 82 V CA -2.484 59.703 62.300 -0.188 0.000 0.928 82 V CB 3.596 35.082 31.823 -0.562 0.000 1.007 82 V HN 0.201 8.363 8.190 -0.047 0.000 0.437 83 K N 3.651 124.030 120.400 -0.035 0.000 2.509 83 K HA 0.503 4.826 4.320 0.004 0.000 0.266 83 K C -2.326 174.277 176.600 0.006 0.000 0.987 83 K CA -2.001 54.296 56.287 0.017 0.000 0.868 83 K CB 3.922 36.452 32.500 0.049 0.000 1.421 83 K HN 0.557 8.767 8.250 -0.067 0.000 0.444 84 A N -0.480 122.306 122.820 -0.058 0.000 2.312 84 A HA 0.742 4.951 4.320 -0.415 -0.137 0.328 84 A C -2.073 175.453 177.584 -0.097 0.000 1.158 84 A CA -1.816 50.068 52.037 -0.257 0.000 0.821 84 A CB 2.520 21.286 19.000 -0.389 0.000 1.170 84 A HN 0.531 8.652 8.150 -0.048 0.000 0.490 85 F N -1.572 118.208 119.950 -0.284 0.000 2.591 85 F HA 0.433 4.867 4.527 -0.155 0.000 0.309 85 F C -3.048 172.656 175.800 -0.161 0.000 1.098 85 F CA -1.338 56.556 58.000 -0.177 0.000 0.937 85 F CB 3.182 42.108 39.000 -0.124 0.000 1.250 85 F HN 0.834 8.713 8.300 -0.516 0.111 0.447 86 N N 2.483 121.109 118.700 -0.124 0.000 3.344 86 N HA 0.140 4.667 4.740 -0.355 0.000 0.296 86 N C -1.440 174.066 175.510 -0.007 0.000 1.571 86 N CA -1.128 51.810 53.050 -0.187 0.000 0.844 86 N CB 0.920 39.283 38.487 -0.206 0.000 1.718 86 N HN -0.360 8.047 8.380 0.047 0.000 0.589 87 K N -2.406 117.978 120.400 -0.027 0.000 2.107 87 K HA -0.379 3.958 4.320 0.029 0.000 0.211 87 K C 1.627 178.231 176.600 0.007 0.000 1.049 87 K CA 3.092 59.381 56.287 0.004 0.000 0.927 87 K CB -0.320 32.173 32.500 -0.012 0.000 0.714 87 K HN 0.286 8.496 8.250 -0.067 0.000 0.452 88 T N -2.095 112.453 114.554 -0.010 0.000 2.529 88 T HA -0.268 4.076 4.350 -0.011 0.000 0.261 88 T C 0.919 175.619 174.700 0.001 0.000 1.110 88 T CA 3.064 65.158 62.100 -0.011 0.000 1.192 88 T CB 0.241 69.094 68.868 -0.025 0.000 0.864 88 T HN -0.804 7.522 8.240 -0.027 -0.102 0.407 89 G N -2.333 106.472 108.800 0.009 0.000 3.262 89 G HA2 0.154 4.128 3.960 0.022 0.000 0.148 89 G HA3 0.154 4.109 3.960 -0.009 0.000 0.148 89 G C -2.905 172.018 174.900 0.038 0.000 1.197 89 G CA 0.359 45.468 45.100 0.014 0.000 1.469 89 G HN -0.642 7.846 8.290 0.003 -0.196 0.717 90 V N -3.987 115.923 119.914 -0.007 0.000 2.969 90 V HA 0.462 4.725 4.120 0.052 -0.112 0.304 90 V C -1.925 174.125 176.094 -0.074 0.000 1.192 90 V CA -1.280 61.011 62.300 -0.015 0.000 0.962 90 V CB 3.796 35.586 31.823 -0.056 0.000 1.045 90 V HN -0.140 8.031 8.190 -0.030 0.000 0.428 91 S N 5.069 120.720 115.700 -0.082 0.000 2.646 91 S HA 0.490 4.901 4.470 -0.097 0.000 0.276 91 S C -1.768 172.720 174.600 -0.187 0.000 1.222 91 S CA -1.632 56.504 58.200 -0.107 0.000 1.014 91 S CB 0.256 63.410 63.200 -0.076 0.000 0.991 91 S HN 0.698 8.979 8.310 -0.049 0.000 0.533 92 P HA 0.026 4.201 4.420 -0.408 0.000 0.271 92 P C -1.169 176.022 177.300 -0.181 0.000 1.216 92 P CA -0.397 62.554 63.100 -0.249 0.000 0.776 92 P CB 0.558 32.174 31.700 -0.140 0.000 0.881 93 Y N -0.077 120.173 120.300 -0.083 0.000 2.757 93 Y HA -0.274 4.218 4.550 -0.096 0.000 0.344 93 Y C 0.930 176.780 175.900 -0.085 0.000 1.263 93 Y CA 1.002 59.040 58.100 -0.103 0.000 1.493 93 Y CB 0.125 38.487 38.460 -0.164 0.000 1.342 93 Y HN 0.050 7.959 8.280 -0.617 0.000 0.627 94 S N 0.832 116.596 115.700 0.106 0.000 2.640 94 S HA -0.012 4.483 4.470 0.042 0.000 0.262 94 S C -0.622 173.994 174.600 0.027 0.000 1.232 94 S CA 0.025 58.255 58.200 0.050 0.000 0.988 94 S CB 1.230 64.459 63.200 0.047 0.000 1.034 94 S HN -0.165 8.219 8.310 0.123 0.000 0.569 95 K N 1.747 122.161 120.400 0.024 0.000 2.395 95 K HA -0.170 4.153 4.320 0.006 0.000 0.283 95 K C 0.013 176.618 176.600 0.008 0.000 1.068 95 K CA 0.741 57.037 56.287 0.014 0.000 1.039 95 K CB 0.034 32.548 32.500 0.023 0.000 0.924 95 K HN 0.390 8.659 8.250 0.032 0.000 0.468 96 T N 5.706 120.252 114.554 -0.013 0.000 2.525 96 T HA -0.376 3.950 4.350 -0.041 0.000 0.239 96 T C -0.285 174.437 174.700 0.036 0.000 1.047 96 T CA 1.950 64.045 62.100 -0.007 0.000 1.215 96 T CB -0.096 68.774 68.868 0.003 0.000 1.025 96 T HN 0.138 8.363 8.240 -0.024 0.000 0.487 97 L N 9.396 130.650 121.223 0.052 0.000 2.265 97 L HA 0.398 4.770 4.340 0.054 0.000 0.289 97 L C -1.981 174.940 176.870 0.084 0.000 1.033 97 L CA -0.572 54.306 54.840 0.063 0.000 0.814 97 L CB 1.772 43.868 42.059 0.062 0.000 1.203 97 L HN 0.145 8.403 8.230 0.047 0.000 0.423 98 V N 8.144 128.103 119.914 0.075 0.000 2.498 98 V HA 0.487 4.904 4.120 0.105 -0.234 0.279 98 V C 0.072 176.213 176.094 0.078 0.000 1.048 98 V CA 0.336 62.686 62.300 0.083 0.000 0.967 98 V CB 0.920 32.782 31.823 0.065 0.000 0.988 98 V HN 0.344 8.571 8.190 0.062 0.000 0.473 99 L N 9.078 130.362 121.223 0.100 0.000 2.435 99 L HA 0.201 4.578 4.340 0.061 0.000 0.253 99 L C -1.343 175.586 176.870 0.099 0.000 1.087 99 L CA -0.960 53.930 54.840 0.084 0.000 0.950 99 L CB -0.469 41.629 42.059 0.064 0.000 1.304 99 L HN 0.549 8.859 8.230 0.133 0.000 0.453 100 Q N 2.917 122.763 119.800 0.077 0.000 2.242 100 Q HA -0.175 4.216 4.340 0.085 0.000 0.284 100 Q C -0.440 175.612 176.000 0.087 0.000 1.130 100 Q CA 1.095 56.945 55.803 0.078 0.000 0.940 100 Q CB 0.060 28.833 28.738 0.058 0.000 1.146 100 Q HN 0.159 8.468 8.270 0.064 0.000 0.388 101 T N 1.209 115.832 114.554 0.116 0.000 2.882 101 T HA 0.145 4.558 4.350 0.105 0.000 0.287 101 T C 0.156 174.950 174.700 0.156 0.000 0.992 101 T CA -0.706 61.473 62.100 0.132 0.000 1.076 101 T CB 1.464 70.419 68.868 0.144 0.000 0.961 101 T HN -0.108 8.210 8.240 0.130 0.000 0.490 102 S N 3.189 118.994 115.700 0.175 0.000 2.601 102 S HA 0.065 4.602 4.470 0.112 0.000 0.271 102 S C -0.217 174.494 174.600 0.185 0.000 1.305 102 S CA -0.555 57.734 58.200 0.149 0.000 1.022 102 S CB 0.915 64.183 63.200 0.113 0.000 0.940 102 S HN 0.208 8.626 8.310 0.180 0.000 0.525 103 E N 2.606 122.868 120.200 0.105 0.000 2.585 103 E HA -0.178 4.236 4.350 0.106 0.000 0.252 103 E C -0.544 176.035 176.600 -0.035 0.000 0.981 103 E CA 0.437 56.875 56.400 0.064 0.000 0.943 103 E CB 0.135 29.851 29.700 0.026 0.000 0.923 103 E HN 0.112 8.520 8.360 0.080 0.000 0.486 104 G N 2.826 111.534 108.800 -0.153 0.000 2.356 104 G HA2 0.032 3.577 3.960 -0.692 0.000 0.300 104 G HA3 0.032 3.150 3.960 -1.403 0.000 0.300 104 G C -1.131 173.527 174.900 -0.403 0.000 1.107 104 G CA -0.386 44.309 45.100 -0.675 0.000 0.960 104 G HN 0.067 8.365 8.290 0.014 0.000 0.418 105 S N 3.368 118.885 115.700 -0.305 0.000 2.521 105 S HA 0.178 4.549 4.470 -0.164 0.000 0.295 105 S C 0.659 175.162 174.600 -0.163 0.000 1.098 105 S CA -1.116 56.976 58.200 -0.180 0.000 0.999 105 S CB 2.193 65.330 63.200 -0.105 0.000 1.034 105 S HN -0.262 7.863 8.310 -0.308 0.000 0.483 106 G N 1.945 110.671 108.800 -0.123 0.000 2.484 106 G HA2 0.004 3.902 3.960 -0.103 0.000 0.235 106 G HA3 0.004 3.921 3.960 -0.071 0.000 0.235 106 G C -1.114 173.745 174.900 -0.068 0.000 1.282 106 G CA -1.346 43.700 45.100 -0.091 0.000 0.857 106 G HN 0.245 8.469 8.290 -0.110 0.000 0.571 107 P HA 0.040 4.434 4.420 -0.044 0.000 0.269 107 P C -1.234 176.045 177.300 -0.035 0.000 1.263 107 P CA -0.181 62.893 63.100 -0.043 0.000 0.813 107 P CB 0.343 32.019 31.700 -0.039 0.000 0.868 108 S N 3.835 119.516 115.700 -0.032 0.000 3.472 108 S HA 0.042 4.498 4.470 -0.024 0.000 0.247 108 S C 0.160 174.747 174.600 -0.022 0.000 1.084 108 S CA -0.354 57.831 58.200 -0.026 0.000 0.795 108 S CB 0.984 64.169 63.200 -0.025 0.000 0.892 108 S HN 0.446 8.735 8.310 -0.034 0.000 0.513 109 S N 2.992 118.679 115.700 -0.022 0.000 2.559 109 S HA -0.018 4.442 4.470 -0.016 0.000 0.282 109 S C 0.762 175.351 174.600 -0.018 0.000 1.336 109 S CA 0.687 58.876 58.200 -0.018 0.000 1.037 109 S CB 0.552 63.742 63.200 -0.017 0.000 0.853 109 S HN -0.043 8.253 8.310 -0.024 0.000 0.523 110 G N 0.000 108.791 108.800 -0.015 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 110 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 110 G HN 0.000 8.282 8.290 -0.013 0.000 0.925