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 1qnz_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScKASQSVD YDGDSYMNWY QQKPGQPPKL DATA SEQUENCE LIYAASNLES GIPARFSGSG SRTDFTLNIH PVEEEDAATY YcQQSNEDPF DATA SEQUENCE TFGSGTKLEI KR 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 D HA 0.000 4.621 4.640 -0.032 0.000 0.175 1 D C 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 1 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 2 I N 2.209 122.791 120.570 0.020 0.000 2.569 2 I HA 0.194 4.386 4.170 0.037 0.000 0.290 2 I C -1.733 174.406 176.117 0.036 0.000 1.088 2 I CA -0.645 60.676 61.300 0.035 0.000 1.047 2 I CB 3.582 41.609 38.000 0.047 0.000 1.237 2 I HN 0.389 8.609 8.210 0.016 0.000 0.421 3 V N 5.141 125.082 119.914 0.044 0.000 2.406 3 V HA -0.003 4.146 4.120 0.048 0.000 0.272 3 V C -0.774 175.355 176.094 0.058 0.000 1.043 3 V CA -0.547 61.782 62.300 0.049 0.000 0.915 3 V CB 0.645 32.496 31.823 0.048 0.000 0.988 3 V HN 0.276 8.494 8.190 0.045 0.000 0.466 4 L N 8.843 130.099 121.223 0.056 0.000 2.449 4 L HA 0.303 4.827 4.340 0.063 -0.146 0.255 4 L C -0.260 176.657 176.870 0.079 0.000 1.167 4 L CA -1.639 53.234 54.840 0.055 0.000 1.090 4 L CB -2.080 39.985 42.059 0.010 0.000 1.385 4 L HN 0.670 8.934 8.230 0.058 0.000 0.411 5 T N 6.331 120.937 114.554 0.086 0.000 2.848 5 T HA -0.080 4.323 4.350 0.089 0.000 0.283 5 T C -0.486 174.279 174.700 0.108 0.000 0.919 5 T CA 0.698 62.852 62.100 0.090 0.000 1.071 5 T CB -0.933 67.981 68.868 0.077 0.000 0.912 5 T HN -0.120 8.171 8.240 0.084 0.000 0.570 6 Q N 6.115 125.987 119.800 0.120 0.000 2.396 6 Q HA 0.122 4.708 4.340 0.175 -0.142 0.221 6 Q C 0.078 176.153 176.000 0.125 0.000 1.025 6 Q CA -0.008 55.884 55.803 0.149 0.000 0.946 6 Q CB 1.186 30.027 28.738 0.173 0.000 1.224 6 Q HN -0.259 8.081 8.270 0.117 0.000 0.539 7 S N 1.002 116.780 115.700 0.131 0.000 2.625 7 S HA 0.125 4.644 4.470 0.081 0.000 0.262 7 S C -1.483 173.165 174.600 0.080 0.000 1.223 7 S CA -0.974 57.282 58.200 0.093 0.000 0.993 7 S CB -0.031 63.218 63.200 0.082 0.000 1.051 7 S HN -0.239 8.170 8.310 0.165 0.000 0.562 8 P HA -0.148 4.302 4.420 0.050 0.000 0.249 8 P C -1.127 176.209 177.300 0.060 0.000 1.140 8 P CA 0.875 64.006 63.100 0.052 0.000 0.803 8 P CB -0.056 31.668 31.700 0.039 0.000 0.745 9 A N 4.816 127.675 122.820 0.064 0.000 1.917 9 A HA -0.266 4.247 4.320 0.077 -0.146 0.219 9 A C 0.073 177.691 177.584 0.058 0.000 1.182 9 A CA 1.666 53.743 52.037 0.066 0.000 0.633 9 A CB 0.167 19.207 19.000 0.066 0.000 0.819 9 A HN 0.274 8.462 8.150 0.062 0.000 0.448 10 S N -1.783 113.947 115.700 0.050 0.000 2.473 10 S HA 0.397 5.057 4.470 0.050 -0.160 0.307 10 S C -0.762 173.862 174.600 0.039 0.000 1.094 10 S CA -0.958 57.269 58.200 0.045 0.000 1.070 10 S CB 1.792 65.015 63.200 0.040 0.000 1.019 10 S HN -0.572 7.759 8.310 0.047 0.007 0.480 11 L N -2.036 119.210 121.223 0.039 0.000 2.622 11 L HA 0.469 4.824 4.340 0.026 0.000 0.258 11 L C -2.761 174.127 176.870 0.030 0.000 0.996 11 L CA -1.158 53.700 54.840 0.029 0.000 0.858 11 L CB 2.002 44.075 42.059 0.023 0.000 1.449 11 L HN -0.033 8.224 8.230 0.046 0.000 0.411 12 A N -0.014 122.819 122.820 0.022 0.000 2.318 12 A HA 0.817 5.364 4.320 0.028 -0.210 0.324 12 A C -1.202 176.391 177.584 0.015 0.000 1.170 12 A CA -1.358 50.692 52.037 0.021 0.000 0.810 12 A CB 1.795 20.806 19.000 0.018 0.000 1.198 12 A HN 0.149 8.310 8.150 0.018 0.000 0.484 13 V N 4.445 124.368 119.914 0.016 0.000 2.525 13 V HA 0.454 4.577 4.120 0.004 0.000 0.299 13 V C -1.605 174.493 176.094 0.008 0.000 1.034 13 V CA -1.909 60.395 62.300 0.007 0.000 0.863 13 V CB 3.478 35.301 31.823 -0.000 0.000 0.999 13 V HN -0.079 8.125 8.190 0.023 0.000 0.423 14 S N 7.900 123.603 115.700 0.004 0.000 2.600 14 S HA 0.039 4.689 4.470 0.005 -0.177 0.265 14 S C 0.510 175.108 174.600 -0.005 0.000 1.325 14 S CA -0.317 57.884 58.200 0.002 0.000 1.002 14 S CB 0.858 64.059 63.200 0.001 0.000 0.921 14 S HN 0.171 8.483 8.310 0.003 0.000 0.554 15 L N 2.635 123.853 121.223 -0.008 0.000 2.562 15 L HA -0.192 4.419 4.340 -0.023 -0.285 0.271 15 L C 1.498 178.350 176.870 -0.030 0.000 1.167 15 L CA 1.168 55.996 54.840 -0.020 0.000 0.917 15 L CB -1.316 40.733 42.059 -0.017 0.000 1.187 15 L HN -0.167 8.061 8.230 -0.004 0.000 0.482 16 G N 2.645 111.415 108.800 -0.050 0.000 2.376 16 G HA2 -0.316 3.619 3.960 -0.043 0.000 0.208 16 G HA3 -0.316 3.573 3.960 -0.120 0.000 0.208 16 G C -0.628 174.261 174.900 -0.018 0.000 1.032 16 G CA -0.281 44.781 45.100 -0.063 0.000 0.641 16 G HN 0.126 8.381 8.290 -0.058 0.000 0.503 17 Q N 1.471 121.275 119.800 0.006 0.000 2.394 17 Q HA 0.015 4.395 4.340 0.067 0.000 0.248 17 Q C -0.662 175.364 176.000 0.043 0.000 0.992 17 Q CA -0.390 55.434 55.803 0.036 0.000 0.888 17 Q CB 0.947 29.692 28.738 0.012 0.000 1.257 17 Q HN -0.530 7.666 8.270 -0.006 0.070 0.462 18 R N -1.688 118.851 120.500 0.065 0.000 2.459 18 R HA 0.394 5.128 4.340 0.039 -0.371 0.281 18 R C -0.811 175.470 176.300 -0.032 0.000 1.050 18 R CA -1.243 54.876 56.100 0.032 0.000 1.055 18 R CB 1.197 31.502 30.300 0.008 0.000 1.045 18 R HN 0.100 8.404 8.270 0.057 0.000 0.495 19 A N 3.647 126.424 122.820 -0.071 0.000 2.320 19 A HA 0.406 4.685 4.320 -0.067 0.000 0.334 19 A C -1.627 175.883 177.584 -0.123 0.000 1.147 19 A CA -1.163 50.816 52.037 -0.095 0.000 0.820 19 A CB 2.419 21.343 19.000 -0.127 0.000 1.218 19 A HN 0.214 8.208 8.150 -0.084 0.105 0.482 20 T N 2.061 116.551 114.554 -0.106 0.000 3.141 20 T HA 0.219 4.614 4.350 -0.139 -0.128 0.377 20 T C -0.876 173.771 174.700 -0.089 0.000 1.258 20 T CA -0.104 61.934 62.100 -0.104 0.000 1.263 20 T CB -0.081 68.748 68.868 -0.064 0.000 1.066 20 T HN 0.204 8.395 8.240 -0.083 0.000 0.546 21 I N 8.227 128.704 120.570 -0.154 0.000 2.268 21 I HA 0.135 4.311 4.170 0.010 0.000 0.290 21 I C -1.158 174.987 176.117 0.046 0.000 1.125 21 I CA -0.510 60.749 61.300 -0.067 0.000 1.236 21 I CB -1.145 36.771 38.000 -0.140 0.000 1.469 21 I HN -0.274 7.786 8.210 -0.250 0.000 0.512 22 S N 6.276 122.051 115.700 0.126 0.000 2.439 22 S HA 0.204 4.970 4.470 0.246 -0.148 0.282 22 S C -0.790 174.010 174.600 0.335 0.000 1.170 22 S CA -0.781 57.550 58.200 0.218 0.000 1.054 22 S CB 0.293 63.566 63.200 0.122 0.000 0.956 22 S HN -0.231 8.129 8.310 0.084 0.000 0.490 23 c N 6.797 125.710 118.600 0.522 0.000 2.223 23 c HA 0.109 4.841 4.570 0.270 0.000 0.324 23 c C -0.793 173.492 174.090 0.325 0.000 1.196 23 c CA -1.093 55.454 56.329 0.364 0.000 1.628 23 c CB -1.174 41.429 42.510 0.155 0.000 2.229 23 c HN 0.396 8.947 8.230 0.695 0.096 0.486 24 K N 9.605 130.134 120.400 0.215 0.000 2.234 24 K HA 0.430 5.062 4.320 0.197 -0.193 0.282 24 K C -1.250 175.449 176.600 0.165 0.000 1.039 24 K CA -0.948 55.445 56.287 0.177 0.000 0.928 24 K CB 1.801 34.368 32.500 0.112 0.000 1.039 24 K HN -0.309 8.049 8.250 0.180 0.000 0.470 25 A N 3.229 126.160 122.820 0.186 0.000 2.324 25 A HA 0.590 5.215 4.320 0.122 -0.232 0.330 25 A C -0.733 176.914 177.584 0.106 0.000 1.165 25 A CA -1.843 50.288 52.037 0.155 0.000 0.813 25 A CB 1.809 20.946 19.000 0.228 0.000 1.197 25 A HN -0.190 7.969 8.150 0.195 0.108 0.484 26 S N 0.917 116.665 115.700 0.081 0.000 2.406 26 S HA -0.196 4.307 4.470 0.055 0.000 0.228 26 S C 0.060 174.695 174.600 0.059 0.000 1.020 26 S CA 2.143 60.379 58.200 0.060 0.000 0.965 26 S CB 0.337 63.566 63.200 0.049 0.000 0.798 26 S HN 0.041 8.397 8.310 0.078 0.000 0.488 27 Q N -1.344 118.498 119.800 0.070 0.000 2.351 27 Q HA 0.218 4.592 4.340 0.057 0.000 0.273 27 Q C -1.387 174.672 176.000 0.098 0.000 1.077 27 Q CA -1.961 53.883 55.803 0.069 0.000 0.843 27 Q CB 3.132 31.904 28.738 0.057 0.000 1.367 27 Q HN -0.380 7.937 8.270 0.078 0.000 0.449 28 S N -0.049 115.706 115.700 0.091 0.000 2.481 28 S HA -0.150 4.401 4.470 0.135 0.000 0.282 28 S C 0.815 175.505 174.600 0.150 0.000 1.243 28 S CA 0.756 59.028 58.200 0.119 0.000 1.078 28 S CB -0.193 63.061 63.200 0.090 0.000 0.916 28 S HN 0.131 8.483 8.310 0.071 0.000 0.495 29 V N -1.521 118.524 119.914 0.218 0.000 3.177 29 V HA 0.393 4.743 4.120 0.147 -0.143 0.342 29 V C -1.133 175.121 176.094 0.265 0.000 1.379 29 V CA -1.883 60.538 62.300 0.203 0.000 1.191 29 V CB 0.029 31.947 31.823 0.159 0.000 1.167 29 V HN 0.126 8.487 8.190 0.284 0.000 0.471 30 D N -1.271 119.294 120.400 0.275 0.000 2.277 30 D HA 0.119 4.987 4.640 0.380 0.000 0.250 30 D C -1.471 175.034 176.300 0.342 0.000 1.032 30 D CA -0.051 54.137 54.000 0.313 0.000 0.947 30 D CB 1.889 42.833 40.800 0.240 0.000 1.159 30 D HN -0.460 7.964 8.370 0.228 0.083 0.460 31 Y N 0.934 121.358 120.300 0.207 0.000 2.876 31 Y HA 0.064 4.662 4.550 0.080 0.000 0.318 31 Y C -1.335 174.647 175.900 0.136 0.000 1.275 31 Y CA -0.484 57.707 58.100 0.151 0.000 1.144 31 Y CB 4.146 42.723 38.460 0.196 0.000 1.376 31 Y HN -0.425 8.032 8.280 0.468 0.104 0.589 32 D N 1.160 121.424 120.400 -0.227 0.000 2.426 32 D HA -0.181 4.376 4.640 -0.139 0.000 0.271 32 D C -0.014 176.321 176.300 0.058 0.000 1.376 32 D CA 1.268 55.188 54.000 -0.132 0.000 1.149 32 D CB -0.788 39.881 40.800 -0.217 0.000 1.118 32 D HN 0.033 7.862 8.370 -0.901 0.000 0.529 33 G N 6.098 114.937 108.800 0.065 0.000 2.187 33 G HA2 -0.407 3.588 3.960 0.057 0.000 0.261 33 G HA3 -0.407 3.592 3.960 0.064 0.000 0.261 33 G C -1.319 173.649 174.900 0.114 0.000 1.000 33 G CA 0.074 45.220 45.100 0.077 0.000 0.718 33 G HN 0.034 8.349 8.290 0.042 0.000 0.519 34 D N -0.436 120.079 120.400 0.192 0.000 2.616 34 D HA 0.200 4.895 4.640 0.091 0.000 0.238 34 D C -1.422 175.033 176.300 0.259 0.000 1.354 34 D CA -0.275 53.827 54.000 0.171 0.000 0.970 34 D CB 2.896 43.787 40.800 0.152 0.000 1.369 34 D HN -0.660 7.690 8.370 0.241 0.164 0.585 35 S N 2.917 118.722 115.700 0.175 0.000 2.565 35 S HA -0.016 4.686 4.470 0.386 0.000 0.276 35 S C -0.867 173.782 174.600 0.083 0.000 1.326 35 S CA -0.277 58.078 58.200 0.257 0.000 1.045 35 S CB 1.012 64.414 63.200 0.338 0.000 0.918 35 S HN 0.550 8.930 8.310 0.118 0.000 0.505 36 Y N 6.209 126.517 120.300 0.014 0.000 2.921 36 Y HA 0.122 4.639 4.550 -0.056 0.000 0.346 36 Y C -2.023 173.750 175.900 -0.213 0.000 1.182 36 Y CA -0.598 57.452 58.100 -0.084 0.000 1.319 36 Y CB -0.496 37.899 38.460 -0.108 0.000 1.403 36 Y HN 0.124 8.658 8.280 0.424 0.000 0.554 37 M N 3.461 122.925 119.600 -0.227 0.000 2.142 37 M HA 0.385 4.589 4.480 -0.461 0.000 0.299 37 M C -2.317 173.767 176.300 -0.360 0.000 0.960 37 M CA -1.664 53.357 55.300 -0.465 0.000 0.920 37 M CB 2.727 34.744 32.600 -0.972 0.000 1.541 37 M HN -0.479 7.788 8.290 -0.187 -0.089 0.429 38 N N 6.719 125.160 118.700 -0.432 0.000 2.430 38 N HA 0.665 5.446 4.740 -0.200 -0.161 0.298 38 N C -1.637 173.501 175.510 -0.620 0.000 1.130 38 N CA -0.726 52.080 53.050 -0.406 0.000 0.894 38 N CB 3.614 41.845 38.487 -0.427 0.000 1.209 38 N HN -0.061 8.042 8.380 -0.461 0.000 0.503 39 W N -1.240 119.804 121.300 -0.427 0.000 2.739 39 W HA 0.684 5.530 4.660 -0.112 -0.254 0.331 39 W C -1.029 175.278 176.519 -0.353 0.000 1.049 39 W CA -1.583 55.616 57.345 -0.244 0.000 1.234 39 W CB 2.829 32.255 29.460 -0.058 0.000 1.404 39 W HN 0.454 8.549 8.180 -0.142 0.000 0.477 40 Y N -0.280 120.242 120.300 0.370 0.000 2.509 40 Y HA 0.700 5.592 4.550 0.170 -0.240 0.341 40 Y C -0.923 175.063 175.900 0.142 0.000 1.038 40 Y CA -2.169 56.075 58.100 0.240 0.000 1.089 40 Y CB 3.979 42.591 38.460 0.253 0.000 1.241 40 Y HN 0.508 9.043 8.280 0.425 0.000 0.468 41 Q N 1.669 121.551 119.800 0.137 0.000 2.721 41 Q HA 0.318 4.353 4.340 -0.509 0.000 0.257 41 Q C -1.311 174.630 176.000 -0.098 0.000 1.070 41 Q CA -1.434 54.248 55.803 -0.201 0.000 0.910 41 Q CB 1.081 29.667 28.738 -0.254 0.000 1.163 41 Q HN 0.255 8.712 8.270 0.197 -0.069 0.501 42 Q N 7.380 127.171 119.800 -0.014 0.000 2.359 42 Q HA -0.018 4.423 4.340 0.018 -0.091 0.249 42 Q C -0.793 175.187 176.000 -0.033 0.000 1.181 42 Q CA -0.051 55.769 55.803 0.029 0.000 0.897 42 Q CB 0.132 28.968 28.738 0.162 0.000 1.424 42 Q HN -0.326 7.965 8.270 0.034 0.000 0.478 43 K N 7.157 127.530 120.400 -0.044 0.000 2.230 43 K HA 0.090 4.374 4.320 -0.059 0.000 0.253 43 K C -1.839 174.751 176.600 -0.016 0.000 1.008 43 K CA -1.720 54.544 56.287 -0.039 0.000 0.910 43 K CB -0.624 31.860 32.500 -0.027 0.000 0.994 43 K HN -0.405 7.824 8.250 -0.036 0.000 0.495 44 P HA -0.222 4.200 4.420 0.002 0.000 0.252 44 P C 0.278 177.575 177.300 -0.004 0.000 1.183 44 P CA 0.867 63.966 63.100 -0.001 0.000 0.973 44 P CB -1.497 30.204 31.700 0.002 0.000 0.990 45 G N 3.428 112.225 108.800 -0.006 0.000 2.291 45 G HA2 -0.400 3.555 3.960 -0.009 0.000 0.271 45 G HA3 -0.400 3.552 3.960 -0.014 0.000 0.271 45 G C -1.371 173.520 174.900 -0.014 0.000 1.099 45 G CA -0.068 45.026 45.100 -0.011 0.000 0.919 45 G HN 0.150 8.438 8.290 -0.004 0.000 0.496 46 Q N -0.806 118.984 119.800 -0.017 0.000 2.327 46 Q HA 0.361 4.690 4.340 -0.020 0.000 0.265 46 Q C -2.578 173.407 176.000 -0.025 0.000 0.993 46 Q CA -2.949 52.843 55.803 -0.019 0.000 0.885 46 Q CB 2.420 31.151 28.738 -0.013 0.000 1.379 46 Q HN -0.523 7.738 8.270 -0.016 0.000 0.408 47 P HA 0.027 4.403 4.420 -0.074 0.000 0.265 47 P C -2.093 175.187 177.300 -0.033 0.000 1.187 47 P CA -0.986 62.084 63.100 -0.050 0.000 0.766 47 P CB -0.713 30.958 31.700 -0.048 0.000 0.820 48 P HA -0.117 4.434 4.420 0.073 -0.088 0.259 48 P C -1.223 176.144 177.300 0.112 0.000 1.211 48 P CA -0.252 62.862 63.100 0.024 0.000 0.810 48 P CB -0.272 31.372 31.700 -0.094 0.000 0.815 49 K N 5.072 125.548 120.400 0.128 0.000 2.350 49 K HA -0.133 4.253 4.320 0.110 0.000 0.279 49 K C -0.179 176.570 176.600 0.248 0.000 1.027 49 K CA -0.290 56.074 56.287 0.129 0.000 0.969 49 K CB 1.176 33.693 32.500 0.028 0.000 0.954 49 K HN -0.398 7.898 8.250 0.077 0.000 0.474 50 L N 7.616 128.982 121.223 0.238 0.000 2.462 50 L HA -0.099 4.338 4.340 0.161 0.000 0.283 50 L C -0.710 176.182 176.870 0.037 0.000 1.166 50 L CA 0.476 55.422 54.840 0.177 0.000 0.964 50 L CB -1.059 41.111 42.059 0.184 0.000 1.294 50 L HN 0.482 8.820 8.230 0.180 0.000 0.449 51 L N 4.108 125.314 121.223 -0.028 0.000 1.993 51 L HA -0.127 4.105 4.340 -0.179 0.000 0.206 51 L C -0.108 176.742 176.870 -0.033 0.000 1.074 51 L CA 2.406 57.173 54.840 -0.121 0.000 0.746 51 L CB 0.827 42.752 42.059 -0.224 0.000 0.896 51 L HN -0.244 7.977 8.230 -0.014 0.000 0.435 52 I N -8.101 112.480 120.570 0.017 0.000 2.646 52 I HA 0.163 4.325 4.170 -0.013 0.000 0.299 52 I C -1.843 174.304 176.117 0.050 0.000 1.036 52 I CA -1.491 59.824 61.300 0.025 0.000 1.074 52 I CB 3.006 41.028 38.000 0.036 0.000 1.258 52 I HN -0.907 7.327 8.210 0.040 0.000 0.430 53 Y N 1.021 121.293 120.300 -0.047 0.000 2.605 53 Y HA 0.774 5.420 4.550 -0.144 -0.182 0.343 53 Y C -1.485 174.345 175.900 -0.118 0.000 1.036 53 Y CA -2.720 55.316 58.100 -0.108 0.000 1.065 53 Y CB 3.260 41.653 38.460 -0.112 0.000 1.288 53 Y HN 0.268 8.351 8.280 -0.329 0.000 0.481 54 A N -1.413 121.390 122.820 -0.027 0.000 2.822 54 A HA -0.571 3.677 4.320 -0.339 -0.132 0.287 54 A C -0.575 176.905 177.584 -0.174 0.000 1.479 54 A CA 0.933 52.849 52.037 -0.201 0.000 0.779 54 A CB -2.298 16.609 19.000 -0.155 0.000 1.022 54 A HN 0.316 8.656 8.150 0.037 -0.167 0.532 55 A N -4.777 117.981 122.820 -0.104 0.000 1.282 55 A HA -0.480 3.902 4.320 0.009 -0.058 0.220 55 A C -1.059 176.557 177.584 0.054 0.000 0.471 55 A CA 2.689 54.743 52.037 0.028 0.000 1.097 55 A CB -1.273 17.813 19.000 0.143 0.000 1.470 55 A HN 0.153 8.217 8.150 -0.121 0.014 0.723 56 S N -2.860 112.810 115.700 -0.051 0.000 3.009 56 S HA 0.068 4.511 4.470 -0.045 0.000 0.254 56 S C -0.950 173.539 174.600 -0.185 0.000 1.004 56 S CA -0.600 57.557 58.200 -0.072 0.000 1.119 56 S CB 1.898 65.088 63.200 -0.018 0.000 1.075 56 S HN -0.206 7.994 8.310 -0.095 0.053 0.618 57 N N 4.051 122.518 118.700 -0.388 0.000 2.439 57 N HA 0.119 4.657 4.740 -0.336 0.000 0.243 57 N C -1.007 174.130 175.510 -0.623 0.000 1.088 57 N CA -1.056 51.639 53.050 -0.591 0.000 0.940 57 N CB -0.473 37.421 38.487 -0.988 0.000 1.180 57 N HN -0.210 7.915 8.380 -0.426 0.000 0.505 58 L N 4.035 125.110 121.223 -0.247 0.000 2.593 58 L HA -0.322 3.979 4.340 -0.065 0.000 0.287 58 L C -0.105 176.778 176.870 0.021 0.000 1.243 58 L CA 1.215 56.005 54.840 -0.084 0.000 0.890 58 L CB 0.303 42.361 42.059 -0.003 0.000 1.134 58 L HN 0.123 8.247 8.230 -0.178 0.000 0.502 59 E N 4.750 125.020 120.200 0.117 0.000 2.152 59 E HA 0.009 4.612 4.350 0.422 0.000 0.285 59 E C -0.424 176.254 176.600 0.130 0.000 1.043 59 E CA -1.677 54.861 56.400 0.230 0.000 0.839 59 E CB 0.957 30.771 29.700 0.191 0.000 1.069 59 E HN -0.189 8.211 8.360 0.066 0.000 0.399 60 S N 7.343 123.120 115.700 0.129 0.000 2.752 60 S HA -0.308 4.208 4.470 0.076 0.000 0.329 60 S C -0.184 174.451 174.600 0.058 0.000 1.204 60 S CA 2.022 60.270 58.200 0.080 0.000 1.252 60 S CB -0.715 62.524 63.200 0.065 0.000 1.053 60 S HN 0.541 8.955 8.310 0.174 0.000 0.533 61 G N 4.330 113.163 108.800 0.056 0.000 3.859 61 G HA2 -0.071 3.912 3.960 0.039 0.000 0.198 61 G HA3 -0.071 3.913 3.960 0.041 0.000 0.198 61 G C -0.753 174.179 174.900 0.054 0.000 0.972 61 G CA -0.047 45.080 45.100 0.046 0.000 0.882 61 G HN 0.013 8.341 8.290 0.064 0.000 0.364 62 I N 0.347 120.953 120.570 0.060 0.000 2.677 62 I HA 0.499 4.729 4.170 0.100 0.000 0.305 62 I C -2.266 173.951 176.117 0.166 0.000 0.988 62 I CA -2.425 58.935 61.300 0.100 0.000 1.260 62 I CB -0.401 37.605 38.000 0.011 0.000 1.410 62 I HN -0.736 7.505 8.210 0.053 0.000 0.523 63 P HA -0.034 4.448 4.420 0.104 0.000 0.271 63 P C -0.923 176.475 177.300 0.163 0.000 1.244 63 P CA -0.646 62.551 63.100 0.162 0.000 0.793 63 P CB 0.522 32.298 31.700 0.127 0.000 0.984 64 A N -0.344 122.518 122.820 0.069 0.000 2.648 64 A HA 0.062 4.426 4.320 0.073 0.000 0.269 64 A C -0.491 177.085 177.584 -0.014 0.000 1.392 64 A CA 0.164 52.226 52.037 0.042 0.000 1.019 64 A CB -1.447 17.564 19.000 0.020 0.000 1.009 64 A HN 0.265 8.441 8.150 0.044 0.000 0.565 65 R N -4.427 116.029 120.500 -0.074 0.000 2.476 65 R HA 0.160 4.408 4.340 -0.153 0.000 0.276 65 R C -0.351 175.729 176.300 -0.366 0.000 0.941 65 R CA 0.005 55.957 56.100 -0.246 0.000 1.088 65 R CB 1.168 31.243 30.300 -0.374 0.000 1.216 65 R HN -0.708 7.452 8.270 -0.002 0.108 0.533 66 F N 1.474 121.398 119.950 -0.043 0.000 2.395 66 F HA 0.231 4.697 4.527 -0.101 0.000 0.347 66 F C -0.724 175.012 175.800 -0.107 0.000 1.157 66 F CA -0.315 57.639 58.000 -0.077 0.000 1.272 66 F CB -1.196 37.779 39.000 -0.041 0.000 1.607 66 F HN -0.902 7.482 8.300 0.141 0.000 0.571 67 S N 2.120 117.808 115.700 -0.019 0.000 2.632 67 S HA 0.089 4.542 4.470 -0.028 0.000 0.267 67 S C -0.773 173.762 174.600 -0.109 0.000 1.276 67 S CA -0.017 58.152 58.200 -0.052 0.000 0.998 67 S CB 1.720 64.883 63.200 -0.061 0.000 0.953 67 S HN -0.353 7.912 8.310 -0.074 0.000 0.547 68 G N -0.126 108.621 108.800 -0.089 0.000 2.753 68 G HA2 0.201 4.111 3.960 -0.082 0.000 0.282 68 G HA3 0.201 4.240 3.960 -0.189 -0.192 0.282 68 G C -1.790 173.108 174.900 -0.003 0.000 1.512 68 G CA -0.423 44.619 45.100 -0.096 0.000 1.076 68 G HN -0.166 8.089 8.290 -0.059 0.000 0.545 69 S N 5.122 120.824 115.700 0.002 0.000 2.448 69 S HA 0.250 4.740 4.470 0.033 0.000 0.320 69 S C -1.613 173.037 174.600 0.084 0.000 1.071 69 S CA -1.444 56.773 58.200 0.029 0.000 1.113 69 S CB 0.935 64.125 63.200 -0.016 0.000 0.972 69 S HN -0.254 8.105 8.310 -0.043 -0.075 0.465 70 G N 1.033 109.894 108.800 0.103 0.000 2.733 70 G HA2 0.154 4.187 3.960 0.174 0.000 0.297 70 G HA3 0.154 4.204 3.960 -0.145 -0.176 0.297 70 G C -1.989 172.794 174.900 -0.196 0.000 1.452 70 G CA 0.310 45.389 45.100 -0.036 0.000 0.940 70 G HN -0.237 8.113 8.290 0.101 0.000 0.547 71 S N 2.602 118.032 115.700 -0.450 0.000 2.614 71 S HA 0.309 4.693 4.470 -0.144 0.000 0.288 71 S C -0.547 173.815 174.600 -0.397 0.000 1.137 71 S CA -0.431 57.595 58.200 -0.289 0.000 0.992 71 S CB 2.833 65.955 63.200 -0.129 0.000 1.026 71 S HN -0.183 7.816 8.310 -0.519 0.000 0.486 72 R N 2.364 122.741 120.500 -0.206 0.000 1.619 72 R HA -0.460 4.040 4.340 0.080 -0.112 0.059 72 R C 0.648 176.886 176.300 -0.104 0.000 0.951 72 R CA 3.579 59.636 56.100 -0.071 0.000 1.904 72 R CB -1.459 28.805 30.300 -0.059 0.000 0.286 72 R HN 0.433 8.986 8.270 -0.046 -0.311 0.719 73 T N -5.235 109.163 114.554 -0.259 0.000 2.989 73 T HA 0.127 4.627 4.350 0.251 0.000 0.250 73 T C -0.473 174.070 174.700 -0.261 0.000 0.981 73 T CA 0.697 62.747 62.100 -0.083 0.000 0.980 73 T CB 1.662 70.549 68.868 0.030 0.000 1.133 73 T HN -0.201 7.858 8.240 -0.267 0.021 0.489 74 D N 4.413 124.581 120.400 -0.387 0.000 2.383 74 D HA -0.059 4.545 4.640 -0.059 0.000 0.245 74 D C -2.170 173.906 176.300 -0.373 0.000 1.263 74 D CA 0.420 54.277 54.000 -0.239 0.000 0.936 74 D CB -0.388 40.325 40.800 -0.146 0.000 1.053 74 D HN -0.751 7.402 8.370 -0.362 0.000 0.507 75 F N 4.614 124.649 119.950 0.143 0.000 2.523 75 F HA 0.257 4.984 4.527 0.157 -0.106 0.329 75 F C -0.031 175.907 175.800 0.230 0.000 1.061 75 F CA -0.786 57.343 58.000 0.216 0.000 0.967 75 F CB 3.753 42.953 39.000 0.334 0.000 1.218 75 F HN -0.377 8.083 8.300 0.266 0.000 0.480 76 T N 0.388 115.146 114.554 0.339 0.000 2.932 76 T HA 0.158 4.740 4.350 0.094 -0.176 0.318 76 T C -1.885 172.650 174.700 -0.275 0.000 1.265 76 T CA -0.093 62.037 62.100 0.050 0.000 1.036 76 T CB 3.455 72.325 68.868 0.004 0.000 1.209 76 T HN -0.214 8.249 8.240 0.372 0.000 0.484 77 L N 5.463 126.360 121.223 -0.543 0.000 2.301 77 L HA 0.511 4.578 4.340 -0.674 -0.132 0.278 77 L C -1.840 174.804 176.870 -0.377 0.000 1.022 77 L CA -1.373 53.049 54.840 -0.696 0.000 0.854 77 L CB 1.616 43.012 42.059 -1.105 0.000 1.226 77 L HN -0.004 7.863 8.230 -0.426 0.107 0.429 78 N N 7.841 126.389 118.700 -0.255 0.000 2.482 78 N HA 0.190 4.968 4.740 -0.168 -0.139 0.242 78 N C -1.022 174.388 175.510 -0.166 0.000 1.100 78 N CA 0.321 53.266 53.050 -0.174 0.000 0.946 78 N CB 0.213 38.625 38.487 -0.124 0.000 1.227 78 N HN -0.094 8.139 8.380 -0.245 0.000 0.508 79 I N 4.377 124.838 120.570 -0.181 0.000 2.479 79 I HA 0.396 4.612 4.170 -0.273 -0.209 0.279 79 I C -0.031 176.016 176.117 -0.116 0.000 1.102 79 I CA -1.613 59.557 61.300 -0.216 0.000 1.196 79 I CB -0.641 37.205 38.000 -0.256 0.000 1.427 79 I HN -0.511 7.589 8.210 -0.183 0.000 0.503 80 H N 9.264 128.217 119.070 -0.194 0.000 2.253 80 H HA -0.155 4.327 4.556 -0.123 0.000 0.296 80 H C -1.337 173.906 175.328 -0.141 0.000 1.074 80 H CA 3.207 59.168 56.048 -0.144 0.000 1.263 80 H CB -1.296 28.394 29.762 -0.121 0.000 1.363 80 H HN 0.250 8.520 8.280 -0.018 0.000 0.489 81 P HA 0.032 4.220 4.420 -0.386 0.000 0.247 81 P C -1.571 175.593 177.300 -0.227 0.000 1.756 81 P CA -0.769 62.120 63.100 -0.353 0.000 1.117 81 P CB -1.089 30.392 31.700 -0.365 0.000 1.869 82 V N 6.309 126.136 119.914 -0.145 0.000 2.341 82 V HA 0.021 4.263 4.120 -0.116 -0.192 0.248 82 V C -0.353 175.707 176.094 -0.058 0.000 1.107 82 V CA -0.214 62.031 62.300 -0.092 0.000 1.069 82 V CB -1.077 30.716 31.823 -0.049 0.000 1.177 82 V HN -0.386 7.734 8.190 -0.118 0.000 0.492 83 E N 8.434 128.602 120.200 -0.053 0.000 0.000 83 E HA 0.017 4.349 4.350 -0.030 0.000 0.000 83 E C 1.013 177.625 176.600 0.020 0.000 0.000 83 E CA -1.145 55.242 56.400 -0.022 0.000 0.000 83 E CB 0.857 30.544 29.700 -0.023 0.000 0.000 83 E HN -0.415 8.012 8.360 -0.078 -0.114 0.000 84 E N -1.700 118.513 120.200 0.022 0.000 2.204 84 E HA -0.396 3.975 4.350 0.035 0.000 0.195 84 E C 1.496 178.130 176.600 0.058 0.000 0.990 84 E CA 2.704 59.126 56.400 0.035 0.000 0.821 84 E CB -0.541 29.174 29.700 0.025 0.000 0.750 84 E HN 0.522 8.889 8.360 0.011 0.000 0.477 85 E N -2.431 117.812 120.200 0.072 0.000 2.401 85 E HA -0.212 4.184 4.350 0.078 0.000 0.199 85 E C -0.166 176.525 176.600 0.152 0.000 1.023 85 E CA 1.201 57.663 56.400 0.103 0.000 0.859 85 E CB -0.476 29.299 29.700 0.125 0.000 0.780 85 E HN 0.034 8.396 8.360 0.060 0.034 0.523 86 D N -1.701 118.802 120.400 0.172 0.000 2.538 86 D HA 0.086 4.945 4.640 0.365 0.000 0.234 86 D C -0.916 175.508 176.300 0.206 0.000 1.191 86 D CA 0.220 54.382 54.000 0.270 0.000 0.828 86 D CB -0.505 40.453 40.800 0.263 0.000 0.981 86 D HN -0.581 7.692 8.370 0.126 0.173 0.490 87 A N -0.103 122.784 122.820 0.111 0.000 3.157 87 A HA 0.435 5.042 4.320 0.093 -0.231 0.276 87 A C -1.961 175.634 177.584 0.019 0.000 1.524 87 A CA -1.145 50.934 52.037 0.071 0.000 1.236 87 A CB -0.791 18.238 19.000 0.049 0.000 1.173 87 A HN -0.717 7.387 8.150 0.095 0.103 0.595 88 A N -0.322 122.483 122.820 -0.025 0.000 2.602 88 A HA 0.243 4.516 4.320 -0.079 0.000 0.290 88 A C -2.230 175.210 177.584 -0.241 0.000 1.114 88 A CA -0.627 51.318 52.037 -0.153 0.000 0.683 88 A CB 2.761 21.615 19.000 -0.244 0.000 1.281 88 A HN -0.642 7.486 8.150 0.054 0.054 0.416 89 T N 3.387 117.803 114.554 -0.231 0.000 2.780 89 T HA 0.239 4.629 4.350 -0.124 -0.115 0.294 89 T C -1.012 173.407 174.700 -0.468 0.000 0.949 89 T CA 0.423 62.357 62.100 -0.277 0.000 1.074 89 T CB 0.162 68.874 68.868 -0.259 0.000 0.910 89 T HN -0.077 8.068 8.240 -0.158 0.000 0.501 90 Y N 6.346 126.508 120.300 -0.230 0.000 2.320 90 Y HA 0.685 5.584 4.550 0.086 -0.298 0.334 90 Y C 0.085 175.890 175.900 -0.159 0.000 1.055 90 Y CA -1.278 56.804 58.100 -0.030 0.000 1.143 90 Y CB 1.398 39.970 38.460 0.187 0.000 1.193 90 Y HN -0.154 8.114 8.280 0.154 0.105 0.477 91 Y N 0.306 120.857 120.300 0.419 0.000 2.485 91 Y HA 0.394 5.251 4.550 0.234 -0.167 0.345 91 Y C -0.549 175.389 175.900 0.064 0.000 0.998 91 Y CA -1.777 56.497 58.100 0.290 0.000 1.059 91 Y CB 4.157 42.831 38.460 0.357 0.000 1.234 91 Y HN -0.077 8.507 8.280 0.506 0.000 0.461 92 c N -0.026 118.534 118.600 -0.068 0.000 2.291 92 c HA 0.827 5.107 4.570 -0.896 -0.247 0.322 92 c C -0.587 173.292 174.090 -0.351 0.000 1.205 92 c CA -3.497 52.446 56.329 -0.642 0.000 1.495 92 c CB 0.541 42.367 42.510 -1.140 0.000 2.127 92 c HN 0.452 8.897 8.230 0.108 -0.150 0.452 93 Q N 6.062 125.628 119.800 -0.390 0.000 2.314 93 Q HA 0.584 4.841 4.340 -0.521 -0.229 0.259 93 Q C -0.670 175.077 176.000 -0.421 0.000 0.951 93 Q CA -1.136 54.343 55.803 -0.539 0.000 0.909 93 Q CB 3.085 31.259 28.738 -0.941 0.000 1.236 93 Q HN 0.080 8.116 8.270 -0.391 0.000 0.444 94 Q N 8.116 127.733 119.800 -0.305 0.000 2.279 94 Q HA 0.340 4.681 4.340 -0.247 -0.149 0.256 94 Q C -0.465 175.456 176.000 -0.132 0.000 0.937 94 Q CA -1.450 54.236 55.803 -0.196 0.000 0.933 94 Q CB 1.033 29.713 28.738 -0.097 0.000 1.189 94 Q HN 0.020 8.129 8.270 -0.269 0.000 0.417 95 S N 3.649 119.247 115.700 -0.170 0.000 2.592 95 S HA 0.257 4.383 4.470 -0.573 0.000 0.243 95 S C -0.905 173.570 174.600 -0.209 0.000 1.160 95 S CA -0.902 57.065 58.200 -0.389 0.000 1.145 95 S CB -0.110 62.779 63.200 -0.518 0.000 0.909 95 S HN 0.005 8.243 8.310 -0.121 0.000 0.487 96 N N 2.634 121.321 118.700 -0.022 0.000 2.508 96 N HA -0.033 4.476 4.740 -0.385 0.000 0.186 96 N C -0.776 174.744 175.510 0.018 0.000 1.034 96 N CA 2.230 55.220 53.050 -0.101 0.000 0.885 96 N CB 2.112 40.602 38.487 0.005 0.000 1.135 96 N HN -0.353 8.223 8.380 0.052 -0.164 0.435 97 E N -0.222 120.055 120.200 0.128 0.000 2.312 97 E HA 0.100 4.478 4.350 0.046 0.000 0.267 97 E C -2.517 174.071 176.600 -0.020 0.000 0.894 97 E CA -1.464 54.976 56.400 0.066 0.000 0.773 97 E CB 2.992 32.708 29.700 0.026 0.000 1.241 97 E HN -0.763 7.924 8.360 0.148 -0.239 0.432 98 D N 2.747 123.016 120.400 -0.218 0.000 2.302 98 D HA 0.167 4.273 4.640 -0.891 0.000 0.248 98 D C -1.886 174.259 176.300 -0.257 0.000 1.094 98 D CA -2.387 51.321 54.000 -0.485 0.000 0.897 98 D CB 1.077 41.592 40.800 -0.474 0.000 1.200 98 D HN 0.111 8.394 8.370 -0.144 0.000 0.429 99 P HA 0.297 4.327 4.420 -0.651 0.000 0.286 99 P C -1.602 175.527 177.300 -0.285 0.000 1.261 99 P CA -0.764 62.105 63.100 -0.385 0.000 0.821 99 P CB 0.912 32.491 31.700 -0.202 0.000 1.013 100 F N 1.264 121.179 119.950 -0.058 0.000 2.495 100 F HA 0.212 4.771 4.527 -0.115 -0.101 0.365 100 F C 0.456 176.199 175.800 -0.094 0.000 1.090 100 F CA -0.447 57.492 58.000 -0.102 0.000 1.235 100 F CB -0.058 38.867 39.000 -0.124 0.000 1.119 100 F HN 0.267 8.059 8.300 -0.848 0.000 0.562 101 T N -0.456 114.120 114.554 0.037 0.000 2.865 101 T HA 0.205 4.646 4.350 0.152 0.000 0.294 101 T C -1.775 172.854 174.700 -0.118 0.000 1.119 101 T CA -1.675 60.448 62.100 0.038 0.000 1.007 101 T CB 2.615 71.523 68.868 0.066 0.000 1.225 101 T HN 0.144 8.398 8.240 0.024 0.000 0.515 102 F N -1.023 118.933 119.950 0.011 0.000 2.518 102 F HA 0.279 4.943 4.527 0.012 -0.130 0.338 102 F C 0.834 176.656 175.800 0.037 0.000 1.065 102 F CA -0.756 57.250 58.000 0.011 0.000 1.012 102 F CB 2.397 41.370 39.000 -0.045 0.000 1.297 102 F HN 0.088 8.636 8.300 0.415 0.000 0.489 103 G N -2.518 106.456 108.800 0.290 0.000 2.502 103 G HA2 0.093 4.338 3.960 0.153 0.000 0.305 103 G HA3 0.093 4.249 3.960 0.144 -0.110 0.305 103 G C -0.564 174.519 174.900 0.304 0.000 1.190 103 G CA -0.907 44.322 45.100 0.214 0.000 0.933 103 G HN -0.170 8.408 8.290 0.373 -0.064 0.503 104 S N -0.039 115.790 115.700 0.216 0.000 2.402 104 S HA -0.297 4.289 4.470 0.194 0.000 0.233 104 S C 0.734 175.498 174.600 0.274 0.000 1.030 104 S CA 2.003 60.328 58.200 0.207 0.000 1.003 104 S CB 0.440 63.724 63.200 0.140 0.000 0.813 104 S HN -0.303 8.106 8.310 0.165 0.000 0.477 105 G N 0.576 109.519 108.800 0.238 0.000 2.629 105 G HA2 -0.267 3.662 3.960 -0.051 0.000 0.686 105 G HA3 -0.267 3.715 3.960 -0.311 -0.209 0.686 105 G C -2.381 172.504 174.900 -0.024 0.000 1.232 105 G CA -0.495 44.575 45.100 -0.050 0.000 0.803 105 G HN -0.782 7.843 8.290 0.230 -0.197 0.638 106 T N 1.847 116.350 114.554 -0.084 0.000 3.103 106 T HA 0.191 4.678 4.350 0.058 -0.103 0.352 106 T C -0.844 173.908 174.700 0.086 0.000 1.048 106 T CA -0.539 61.598 62.100 0.062 0.000 1.175 106 T CB 1.767 70.725 68.868 0.149 0.000 1.029 106 T HN -0.218 7.921 8.240 -0.283 -0.069 0.498 107 K N 8.695 129.119 120.400 0.040 0.000 2.165 107 K HA -0.117 4.219 4.320 0.025 0.000 0.270 107 K C -1.486 175.172 176.600 0.097 0.000 1.091 107 K CA 0.055 56.372 56.287 0.050 0.000 1.019 107 K CB -0.185 32.335 32.500 0.033 0.000 1.101 107 K HN 0.141 8.409 8.250 0.029 0.000 0.397 108 L N 8.334 129.663 121.223 0.177 0.000 2.342 108 L HA 0.012 4.425 4.340 0.121 0.000 0.285 108 L C -1.881 175.064 176.870 0.125 0.000 1.095 108 L CA -0.629 54.319 54.840 0.180 0.000 0.843 108 L CB 0.720 42.976 42.059 0.327 0.000 1.201 108 L HN -0.114 8.257 8.230 0.235 0.000 0.445 109 E N 6.200 126.447 120.200 0.079 0.000 2.055 109 E HA 0.285 4.672 4.350 0.061 0.000 0.274 109 E C -1.050 175.580 176.600 0.050 0.000 0.949 109 E CA -2.011 54.424 56.400 0.058 0.000 0.775 109 E CB 0.307 30.033 29.700 0.042 0.000 1.097 109 E HN -0.261 8.141 8.360 0.070 0.000 0.404 110 I N 0.312 120.913 120.570 0.052 0.000 3.060 110 I HA 0.354 4.738 4.170 0.037 -0.192 0.285 110 I C -0.020 176.113 176.117 0.026 0.000 1.190 110 I CA -1.101 60.222 61.300 0.039 0.000 1.363 110 I CB 0.959 38.984 38.000 0.041 0.000 1.396 110 I HN 0.060 8.306 8.210 0.060 0.000 0.607 111 K N 3.915 124.326 120.400 0.018 0.000 2.397 111 K HA 0.316 4.645 4.320 0.015 0.000 0.253 111 K C -0.763 175.842 176.600 0.009 0.000 0.932 111 K CA -1.774 54.521 56.287 0.013 0.000 0.795 111 K CB 3.127 35.634 32.500 0.011 0.000 1.159 111 K HN -0.040 8.219 8.250 0.016 0.000 0.424 112 R N 0.000 120.505 120.500 0.008 0.000 2.786 112 R HA 0.000 4.342 4.340 0.004 0.000 0.208 112 R CA 0.000 56.103 56.100 0.005 0.000 0.921 112 R CB 0.000 30.303 30.300 0.005 0.000 0.687 112 R HN 0.000 8.276 8.270 0.009 0.000 0.535