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 1ixd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLAM PPGNSHGLEV GSLAEVKENP PFYGVIRWIG QPPGLNEVLA DATA SEQUENCE GLELEDECAG CTDGTFRGTR YFTCALKKAL FVKLKSCRPD SRFASLQPSG DATA SEQUENCE PSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.775 117.477 115.700 0.004 0.000 2.572 2 S HA 0.077 4.550 4.470 0.006 0.000 0.279 2 S C 0.606 175.210 174.600 0.007 0.000 1.341 2 S CA -0.321 57.883 58.200 0.007 0.000 1.043 2 S CB 1.182 64.391 63.200 0.015 0.000 0.887 2 S HN -0.143 8.169 8.310 0.004 0.000 0.516 3 S N 4.532 120.235 115.700 0.006 0.000 2.485 3 S HA 0.231 4.703 4.470 0.003 0.000 0.312 3 S C -0.304 174.299 174.600 0.005 0.000 1.102 3 S CA -0.116 58.087 58.200 0.004 0.000 1.066 3 S CB -0.222 62.980 63.200 0.003 0.000 1.102 3 S HN 0.206 8.520 8.310 0.006 0.000 0.519 4 G N 4.313 113.116 108.800 0.005 0.000 2.753 4 G HA2 0.043 4.005 3.960 0.003 0.000 0.303 4 G HA3 0.043 4.007 3.960 0.007 0.000 0.303 4 G C -0.934 173.967 174.900 0.002 0.000 1.242 4 G CA 0.112 45.215 45.100 0.004 0.000 0.810 4 G HN -0.159 8.134 8.290 0.004 0.000 0.515 5 S N -1.490 114.211 115.700 0.002 0.000 2.665 5 S HA 0.174 4.644 4.470 -0.000 0.000 0.240 5 S C 0.574 175.175 174.600 0.001 0.000 1.081 5 S CA 0.588 58.788 58.200 0.000 0.000 0.887 5 S CB 0.735 63.934 63.200 -0.002 0.000 0.805 5 S HN -0.055 8.256 8.310 0.002 0.000 0.486 6 S N 2.738 118.440 115.700 0.002 0.000 2.475 6 S HA 0.156 4.628 4.470 0.002 0.000 0.281 6 S C -0.300 174.306 174.600 0.010 0.000 1.198 6 S CA -0.753 57.449 58.200 0.003 0.000 1.063 6 S CB 0.321 63.521 63.200 0.001 0.000 0.972 6 S HN -0.376 7.935 8.310 0.002 0.000 0.486 7 G N 3.525 112.331 108.800 0.009 0.000 2.945 7 G HA2 0.240 4.210 3.960 0.017 0.000 0.156 7 G HA3 0.240 4.205 3.960 0.008 0.000 0.156 7 G C -0.738 174.172 174.900 0.017 0.000 1.375 7 G CA -0.498 44.609 45.100 0.013 0.000 1.039 7 G HN 0.012 8.305 8.290 0.006 0.000 0.586 8 L N -1.595 119.635 121.223 0.012 0.000 3.730 8 L HA -0.263 4.080 4.340 0.005 0.000 0.410 8 L C -1.341 175.543 176.870 0.024 0.000 1.234 8 L CA -0.290 54.557 54.840 0.012 0.000 0.911 8 L CB -1.267 40.798 42.059 0.010 0.000 1.942 8 L HN -0.135 8.100 8.230 0.008 0.000 0.860 9 A N -1.112 121.723 122.820 0.024 0.000 2.288 9 A HA 0.226 4.582 4.320 0.060 0.000 0.320 9 A C -0.585 176.990 177.584 -0.015 0.000 1.217 9 A CA -0.599 51.456 52.037 0.031 0.000 0.840 9 A CB 1.360 20.392 19.000 0.052 0.000 1.179 9 A HN -0.304 7.856 8.150 0.016 0.000 0.504 10 M N 2.830 122.405 119.600 -0.042 0.000 2.720 10 M HA 0.297 4.744 4.480 -0.055 0.000 0.250 10 M C -1.774 174.458 176.300 -0.112 0.000 1.280 10 M CA -2.174 53.088 55.300 -0.063 0.000 0.579 10 M CB 0.267 32.842 32.600 -0.042 0.000 1.469 10 M HN 0.439 8.708 8.290 -0.035 0.000 0.416 11 P HA 0.078 4.492 4.420 -0.321 -0.186 0.215 11 P C -1.248 175.976 177.300 -0.127 0.000 1.157 11 P CA 2.645 65.614 63.100 -0.218 0.000 0.868 11 P CB -1.838 29.737 31.700 -0.209 0.000 0.788 12 P HA -0.121 4.265 4.420 -0.057 0.000 0.223 12 P C 0.210 177.477 177.300 -0.056 0.000 1.144 12 P CA 0.925 63.988 63.100 -0.061 0.000 0.783 12 P CB -0.423 31.249 31.700 -0.047 0.000 0.771 13 G N -0.614 108.149 108.800 -0.062 0.000 2.629 13 G HA2 -0.203 3.729 3.960 -0.046 0.000 0.213 13 G HA3 -0.203 3.726 3.960 -0.052 0.000 0.213 13 G C 0.383 175.251 174.900 -0.054 0.000 1.425 13 G CA 0.790 45.858 45.100 -0.053 0.000 0.929 13 G HN -0.267 7.800 8.290 -0.072 0.179 0.527 14 N N -1.607 117.060 118.700 -0.056 0.000 2.591 14 N HA 0.126 4.838 4.740 -0.047 0.000 0.200 14 N C 0.031 175.513 175.510 -0.047 0.000 1.040 14 N CA 1.290 54.310 53.050 -0.049 0.000 0.911 14 N CB 2.377 40.837 38.487 -0.045 0.000 1.259 14 N HN -0.138 8.208 8.380 -0.058 0.000 0.438 15 S N -5.254 110.409 115.700 -0.060 0.000 2.453 15 S HA 0.098 4.499 4.470 -0.116 0.000 0.185 15 S C -0.623 173.857 174.600 -0.200 0.000 0.794 15 S CA 1.096 59.250 58.200 -0.078 0.000 1.376 15 S CB 0.956 64.170 63.200 0.023 0.000 0.954 15 S HN 0.138 8.411 8.310 -0.060 0.000 0.339 16 H N -1.254 117.805 119.070 -0.017 0.000 1.754 16 H HA 0.030 4.577 4.556 -0.014 0.000 0.125 16 H C -1.254 174.062 175.328 -0.019 0.000 1.153 16 H CA 1.216 57.255 56.048 -0.015 0.000 0.855 16 H CB 3.029 32.784 29.762 -0.011 0.000 0.500 16 H HN 0.050 8.356 8.280 0.043 0.000 0.250 17 G N -0.824 108.046 108.800 0.117 0.000 4.193 17 G HA2 0.017 3.989 3.960 0.021 0.000 0.238 17 G HA3 0.017 4.004 3.960 0.046 0.000 0.238 17 G C -1.988 172.922 174.900 0.017 0.000 3.770 17 G CA 0.353 45.480 45.100 0.045 0.000 0.587 17 G HN -0.328 8.043 8.290 0.136 0.000 0.219 18 L N 0.354 121.578 121.223 0.001 0.000 2.276 18 L HA 0.254 4.582 4.340 -0.019 0.000 0.286 18 L C -1.191 175.648 176.870 -0.053 0.000 1.024 18 L CA -0.847 53.980 54.840 -0.022 0.000 0.826 18 L CB 0.021 42.071 42.059 -0.016 0.000 1.211 18 L HN -0.241 7.990 8.230 0.001 0.000 0.422 19 E N 3.557 123.720 120.200 -0.062 0.000 2.456 19 E HA 0.186 4.473 4.350 -0.105 0.000 0.276 19 E C -1.619 174.922 176.600 -0.097 0.000 0.981 19 E CA -2.625 53.724 56.400 -0.085 0.000 0.814 19 E CB 2.413 32.072 29.700 -0.069 0.000 1.382 19 E HN 0.158 8.486 8.360 -0.053 0.000 0.459 20 V N -0.039 119.808 119.914 -0.112 0.000 2.599 20 V HA -0.559 3.474 4.120 -0.145 0.000 0.300 20 V C 0.638 176.675 176.094 -0.095 0.000 1.034 20 V CA 2.390 64.619 62.300 -0.118 0.000 1.115 20 V CB -0.550 31.209 31.823 -0.106 0.000 0.934 20 V HN 0.271 8.393 8.190 -0.114 0.000 0.485 21 G N 6.890 115.624 108.800 -0.109 0.000 2.284 21 G HA2 -0.345 3.556 3.960 -0.098 0.000 0.230 21 G HA3 -0.345 3.572 3.960 -0.071 0.000 0.230 21 G C -0.287 174.562 174.900 -0.085 0.000 1.021 21 G CA -0.132 44.914 45.100 -0.090 0.000 0.619 21 G HN 0.148 8.354 8.290 -0.139 0.000 0.510 22 S N 2.346 117.999 115.700 -0.077 0.000 2.586 22 S HA 0.165 4.600 4.470 -0.058 0.000 0.274 22 S C -0.781 173.777 174.600 -0.069 0.000 1.281 22 S CA 0.313 58.475 58.200 -0.063 0.000 1.035 22 S CB 1.362 64.535 63.200 -0.045 0.000 0.962 22 S HN -0.581 7.587 8.310 -0.080 0.094 0.512 23 L N 2.310 123.497 121.223 -0.060 0.000 2.371 23 L HA -0.019 4.282 4.340 -0.066 0.000 0.272 23 L C -1.090 175.772 176.870 -0.012 0.000 1.124 23 L CA 0.380 55.188 54.840 -0.053 0.000 0.816 23 L CB 0.611 42.626 42.059 -0.074 0.000 1.129 23 L HN 0.495 8.694 8.230 -0.052 0.000 0.448 24 A N 0.947 123.781 122.820 0.023 0.000 2.569 24 A HA 0.800 5.349 4.320 0.048 -0.200 0.290 24 A C -2.757 174.912 177.584 0.141 0.000 1.136 24 A CA -1.465 50.607 52.037 0.058 0.000 0.710 24 A CB 4.357 23.375 19.000 0.031 0.000 1.303 24 A HN 0.367 8.533 8.150 0.026 0.000 0.413 25 E N -1.362 118.922 120.200 0.140 0.000 2.317 25 E HA 0.448 4.937 4.350 0.231 0.000 0.270 25 E C -2.034 174.613 176.600 0.078 0.000 0.885 25 E CA -1.747 54.752 56.400 0.165 0.000 0.760 25 E CB 4.303 34.128 29.700 0.208 0.000 1.227 25 E HN 0.423 8.734 8.360 0.096 0.107 0.434 26 V N 4.007 123.938 119.914 0.029 0.000 2.483 26 V HA 0.190 4.334 4.120 0.041 0.000 0.295 26 V C -0.527 175.478 176.094 -0.149 0.000 1.035 26 V CA -0.800 61.504 62.300 0.006 0.000 0.896 26 V CB 1.464 33.399 31.823 0.186 0.000 0.986 26 V HN 0.623 8.809 8.190 -0.006 0.000 0.447 27 K N 7.193 127.548 120.400 -0.074 0.000 2.183 27 K HA 0.065 4.298 4.320 -0.145 0.000 0.272 27 K C -0.693 175.853 176.600 -0.090 0.000 1.113 27 K CA -0.285 55.945 56.287 -0.096 0.000 0.949 27 K CB -0.664 31.811 32.500 -0.041 0.000 1.365 27 K HN 0.635 8.874 8.250 -0.018 0.000 0.420 28 E N 2.037 122.136 120.200 -0.169 0.000 2.446 28 E HA 0.210 4.535 4.350 -0.041 0.000 0.269 28 E C -0.656 175.870 176.600 -0.122 0.000 0.977 28 E CA -1.232 55.106 56.400 -0.103 0.000 0.854 28 E CB 2.748 32.426 29.700 -0.037 0.000 1.545 28 E HN -0.235 7.958 8.360 -0.278 0.000 0.448 29 N N -0.077 118.592 118.700 -0.051 0.000 2.039 29 N HA -0.031 4.681 4.740 -0.047 0.000 0.193 29 N C -1.370 174.098 175.510 -0.070 0.000 1.044 29 N CA 1.557 54.582 53.050 -0.041 0.000 0.847 29 N CB -0.722 37.767 38.487 0.003 0.000 1.030 29 N HN 0.027 8.404 8.380 -0.006 0.000 0.422 30 P HA 0.324 4.735 4.420 -0.014 0.000 0.279 30 P C -2.410 174.749 177.300 -0.235 0.000 1.318 30 P CA -1.841 61.249 63.100 -0.017 0.000 0.819 30 P CB -0.284 31.519 31.700 0.172 0.000 0.927 31 P HA 0.029 4.083 4.420 -0.611 0.000 0.268 31 P C -1.515 175.558 177.300 -0.378 0.000 1.282 31 P CA -0.086 62.761 63.100 -0.422 0.000 0.880 31 P CB -0.587 30.952 31.700 -0.269 0.000 0.971 32 F N 3.007 122.782 119.950 -0.291 0.000 2.631 32 F HA 0.229 4.618 4.527 -0.229 0.000 0.328 32 F C -2.564 173.003 175.800 -0.388 0.000 1.067 32 F CA -2.376 55.469 58.000 -0.258 0.000 0.969 32 F CB 1.678 40.623 39.000 -0.092 0.000 1.332 32 F HN -0.542 6.943 8.300 -1.357 0.000 0.490 33 Y N -2.243 118.266 120.300 0.349 0.000 2.442 33 Y HA 0.225 4.904 4.550 0.215 0.000 0.344 33 Y C -0.909 175.078 175.900 0.145 0.000 0.976 33 Y CA -1.095 57.131 58.100 0.211 0.000 1.040 33 Y CB 2.988 41.521 38.460 0.121 0.000 1.228 33 Y HN 0.064 8.549 8.280 0.342 0.000 0.451 34 G N -0.388 108.582 108.800 0.283 0.000 2.677 34 G HA2 0.451 4.538 3.960 0.055 0.000 0.291 34 G HA3 0.451 4.458 3.960 0.060 -0.011 0.291 34 G C -3.522 171.393 174.900 0.024 0.000 1.435 34 G CA -0.155 45.002 45.100 0.096 0.000 0.826 34 G HN -0.112 8.384 8.290 0.343 0.000 0.491 35 V N 0.195 120.072 119.914 -0.061 0.000 2.612 35 V HA 0.347 4.420 4.120 -0.077 0.000 0.301 35 V C -0.956 175.047 176.094 -0.152 0.000 1.046 35 V CA -2.398 59.839 62.300 -0.104 0.000 0.946 35 V CB 2.902 34.641 31.823 -0.139 0.000 1.003 35 V HN -0.471 7.674 8.190 -0.074 0.000 0.459 36 I N 6.257 126.739 120.570 -0.148 0.000 2.754 36 I HA 0.022 4.214 4.170 -0.199 -0.141 0.285 36 I C 0.135 176.074 176.117 -0.296 0.000 1.166 36 I CA 2.415 63.599 61.300 -0.194 0.000 1.417 36 I CB -0.348 37.566 38.000 -0.144 0.000 1.382 36 I HN 0.388 8.530 8.210 -0.115 0.000 0.588 37 R N 3.783 124.025 120.500 -0.430 0.000 2.789 37 R HA 0.181 4.238 4.340 -0.472 0.000 0.166 37 R C -1.025 175.103 176.300 -0.286 0.000 0.957 37 R CA -0.090 55.618 56.100 -0.653 0.000 1.084 37 R CB 1.738 30.898 30.300 -1.900 0.000 1.312 37 R HN 0.458 8.505 8.270 -0.371 0.000 0.546 38 W N -0.122 120.985 121.300 -0.322 0.000 2.656 38 W HA 0.122 4.752 4.660 -0.051 0.000 0.327 38 W C -2.650 173.818 176.519 -0.085 0.000 1.041 38 W CA -0.030 57.294 57.345 -0.036 0.000 1.229 38 W CB 2.151 31.786 29.460 0.291 0.000 1.397 38 W HN -0.575 7.522 8.180 -0.137 0.000 0.479 39 I N 6.554 126.488 120.570 -1.060 0.000 2.448 39 I HA 0.595 4.437 4.170 -0.900 -0.211 0.281 39 I C -0.570 174.620 176.117 -1.545 0.000 1.027 39 I CA -1.036 59.621 61.300 -1.072 0.000 1.111 39 I CB 0.753 38.441 38.000 -0.521 0.000 1.236 39 I HN 0.301 7.911 8.210 -1.000 0.000 0.452 40 G N 6.467 114.058 108.800 -2.016 0.000 2.554 40 G HA2 0.261 3.834 3.960 -0.646 0.000 0.306 40 G HA3 0.261 3.554 3.960 -1.113 0.000 0.306 40 G C -3.345 171.317 174.900 -0.396 0.000 1.320 40 G CA 0.160 44.568 45.100 -1.153 0.000 0.800 40 G HN -0.386 6.649 8.290 -2.092 0.000 0.481 41 Q N -0.951 118.883 119.800 0.056 0.000 2.320 41 Q HA 0.563 5.147 4.340 0.192 -0.128 0.268 41 Q C -2.182 173.999 176.000 0.302 0.000 1.023 41 Q CA -2.612 53.300 55.803 0.181 0.000 0.744 41 Q CB 1.212 29.996 28.738 0.076 0.000 1.246 41 Q HN 0.123 8.435 8.270 0.070 0.000 0.462 42 P HA 0.076 4.709 4.420 0.355 0.000 0.269 42 P C -1.720 175.698 177.300 0.197 0.000 1.217 42 P CA -1.530 61.759 63.100 0.315 0.000 0.783 42 P CB -0.018 31.888 31.700 0.344 0.000 0.898 43 P HA -0.105 4.373 4.420 0.096 0.000 0.263 43 P C -0.619 176.725 177.300 0.073 0.000 1.601 43 P CA 0.236 63.393 63.100 0.096 0.000 1.161 43 P CB -1.053 30.690 31.700 0.071 0.000 1.730 44 G N 2.520 111.366 108.800 0.077 0.000 4.205 44 G HA2 0.012 3.999 3.960 0.046 0.000 0.200 44 G HA3 0.012 4.004 3.960 0.053 0.000 0.200 44 G C -1.512 173.428 174.900 0.066 0.000 1.190 44 G CA 0.400 45.536 45.100 0.059 0.000 0.861 44 G HN -0.099 8.243 8.290 0.087 0.000 0.326 45 L N -0.095 121.183 121.223 0.092 0.000 2.342 45 L HA 0.386 4.768 4.340 0.071 0.000 0.276 45 L C -1.790 175.139 176.870 0.098 0.000 0.997 45 L CA -1.293 53.602 54.840 0.092 0.000 0.838 45 L CB 0.663 42.788 42.059 0.109 0.000 1.224 45 L HN -0.609 7.690 8.230 0.115 0.000 0.416 46 N N 5.213 123.956 118.700 0.071 0.000 2.406 46 N HA -0.132 4.648 4.740 0.067 0.000 0.265 46 N C -1.007 174.534 175.510 0.051 0.000 1.203 46 N CA 0.884 53.969 53.050 0.058 0.000 0.945 46 N CB 0.032 38.543 38.487 0.039 0.000 1.165 46 N HN 0.401 8.817 8.380 0.060 0.000 0.485 47 E N 1.662 121.892 120.200 0.051 0.000 2.506 47 E HA 0.082 4.443 4.350 0.017 0.000 0.308 47 E C -1.751 174.848 176.600 -0.002 0.000 0.931 47 E CA -1.419 55.000 56.400 0.033 0.000 0.800 47 E CB 2.904 32.641 29.700 0.061 0.000 1.292 47 E HN -0.495 7.902 8.360 0.062 0.000 0.401 48 V N 3.963 123.850 119.914 -0.045 0.000 2.416 48 V HA -0.247 3.894 4.120 -0.178 -0.128 0.267 48 V C -0.722 175.310 176.094 -0.103 0.000 1.007 48 V CA 1.272 63.502 62.300 -0.117 0.000 1.102 48 V CB -0.844 30.907 31.823 -0.119 0.000 1.035 48 V HN 0.510 8.680 8.190 -0.033 0.000 0.473 49 L N 8.260 129.406 121.223 -0.128 0.000 2.276 49 L HA 0.601 5.106 4.340 -0.010 -0.171 0.286 49 L C -1.248 175.605 176.870 -0.029 0.000 1.024 49 L CA -1.327 53.494 54.840 -0.032 0.000 0.826 49 L CB 1.028 43.078 42.059 -0.015 0.000 1.211 49 L HN 0.441 8.556 8.230 -0.192 0.000 0.422 50 A N 4.649 127.457 122.820 -0.020 0.000 2.279 50 A HA 0.632 5.100 4.320 -0.124 -0.222 0.306 50 A C 0.308 177.894 177.584 0.002 0.000 1.300 50 A CA -1.878 50.129 52.037 -0.049 0.000 0.925 50 A CB 1.029 19.977 19.000 -0.088 0.000 1.152 50 A HN 0.550 8.694 8.150 -0.010 0.000 0.544 51 G N 3.822 112.634 108.800 0.020 0.000 2.346 51 G HA2 0.070 3.613 3.960 -0.696 0.000 0.275 51 G HA3 0.070 3.826 3.960 -0.341 0.000 0.275 51 G C -1.959 172.728 174.900 -0.356 0.000 1.190 51 G CA 0.006 44.884 45.100 -0.370 0.000 1.015 51 G HN 1.070 9.337 8.290 0.168 0.124 0.441 52 L N 5.341 126.399 121.223 -0.275 0.000 2.295 52 L HA 0.437 4.911 4.340 -0.191 -0.249 0.285 52 L C -1.092 175.685 176.870 -0.155 0.000 1.035 52 L CA -1.197 53.538 54.840 -0.175 0.000 0.806 52 L CB 2.226 44.248 42.059 -0.061 0.000 1.214 52 L HN 0.323 8.380 8.230 -0.288 0.000 0.426 53 E N 4.583 124.707 120.200 -0.127 0.000 2.046 53 E HA 0.301 4.799 4.350 -0.029 -0.165 0.279 53 E C -1.226 175.343 176.600 -0.050 0.000 0.989 53 E CA -1.928 54.437 56.400 -0.059 0.000 0.798 53 E CB 1.527 31.207 29.700 -0.035 0.000 1.086 53 E HN 0.006 8.274 8.360 -0.153 0.000 0.399 54 L N 7.465 128.646 121.223 -0.070 0.000 2.455 54 L HA -0.159 4.373 4.340 -0.015 -0.201 0.272 54 L C 0.804 177.670 176.870 -0.006 0.000 1.174 54 L CA 0.812 55.620 54.840 -0.053 0.000 0.869 54 L CB 0.064 42.042 42.059 -0.135 0.000 1.130 54 L HN 0.484 8.585 8.230 -0.090 0.075 0.474 55 E N 0.730 120.949 120.200 0.031 0.000 2.150 55 E HA -0.307 4.049 4.350 0.010 0.000 0.193 55 E C -0.140 176.481 176.600 0.035 0.000 0.985 55 E CA 2.912 59.331 56.400 0.031 0.000 0.814 55 E CB 0.673 30.405 29.700 0.053 0.000 0.752 55 E HN -0.422 7.977 8.360 0.066 0.000 0.466 56 D N -2.109 118.317 120.400 0.044 0.000 2.210 56 D HA 0.030 4.693 4.640 0.038 0.000 0.249 56 D C -1.115 175.195 176.300 0.017 0.000 1.078 56 D CA -0.256 53.767 54.000 0.038 0.000 0.875 56 D CB 1.152 41.985 40.800 0.056 0.000 1.175 56 D HN -0.325 8.062 8.370 0.055 0.016 0.440 57 E N 3.290 123.500 120.200 0.016 0.000 2.029 57 E HA -0.031 4.499 4.350 0.001 -0.180 0.276 57 E C -0.837 175.767 176.600 0.006 0.000 1.163 57 E CA 0.212 56.617 56.400 0.008 0.000 0.909 57 E CB -0.384 29.323 29.700 0.010 0.000 1.046 57 E HN 0.256 8.629 8.360 0.021 0.000 0.406 58 C N 4.711 124.009 119.300 -0.004 0.000 2.355 58 C HA 0.146 4.611 4.460 0.009 0.000 0.332 58 C C -1.039 173.949 174.990 -0.003 0.000 1.255 58 C CA -1.544 57.473 59.018 -0.002 0.000 1.792 58 C CB 2.120 29.853 27.740 -0.012 0.000 2.300 58 C HN -0.219 8.002 8.230 -0.016 0.000 0.515 59 A N 6.349 129.172 122.820 0.005 0.000 2.444 59 A HA -0.102 4.219 4.320 0.002 0.000 0.273 59 A C -0.443 177.144 177.584 0.005 0.000 1.136 59 A CA 1.091 53.130 52.037 0.005 0.000 0.799 59 A CB -0.630 18.374 19.000 0.007 0.000 1.081 59 A HN 0.534 8.690 8.150 0.009 0.000 0.509 60 G N 3.860 112.662 108.800 0.004 0.000 2.705 60 G HA2 -0.225 3.740 3.960 0.007 0.000 0.193 60 G HA3 -0.225 3.742 3.960 0.011 0.000 0.193 60 G C -0.151 174.756 174.900 0.011 0.000 1.015 60 G CA -0.086 45.019 45.100 0.008 0.000 0.743 60 G HN 0.403 8.694 8.290 0.002 0.000 0.476 61 C N 1.791 121.094 119.300 0.004 0.000 2.560 61 C HA 0.105 4.585 4.460 0.034 0.000 0.334 61 C C -0.367 174.639 174.990 0.027 0.000 1.404 61 C CA -0.354 58.673 59.018 0.015 0.000 2.410 61 C CB 1.150 28.881 27.740 -0.016 0.000 2.268 61 C HN -0.460 7.768 8.230 -0.004 0.000 0.673 62 T N -2.393 112.195 114.554 0.056 0.000 2.870 62 T HA 0.358 4.719 4.350 0.018 0.000 0.277 62 T C -1.043 173.675 174.700 0.030 0.000 1.000 62 T CA -1.943 60.184 62.100 0.046 0.000 0.982 62 T CB 2.129 71.045 68.868 0.079 0.000 1.249 62 T HN -0.117 8.175 8.240 0.086 0.000 0.589 63 D N -0.850 119.550 120.400 -0.001 0.000 2.561 63 D HA 0.208 5.028 4.640 -0.004 -0.182 0.232 63 D C 0.285 176.529 176.300 -0.093 0.000 1.198 63 D CA -1.339 52.645 54.000 -0.026 0.000 0.826 63 D CB -0.576 40.202 40.800 -0.036 0.000 0.992 63 D HN 0.189 8.552 8.370 -0.012 0.000 0.490 64 G N -2.157 106.592 108.800 -0.085 0.000 2.270 64 G HA2 -0.392 3.387 3.960 -0.303 0.000 0.224 64 G HA3 -0.392 3.092 3.960 -0.794 0.000 0.224 64 G C -1.659 173.106 174.900 -0.225 0.000 1.079 64 G CA -0.082 44.788 45.100 -0.383 0.000 0.807 64 G HN -0.438 7.772 8.290 0.032 0.099 0.492 65 T N -2.496 112.085 114.554 0.044 0.000 2.890 65 T HA 0.274 4.462 4.350 -0.271 0.000 0.295 65 T C -1.645 172.976 174.700 -0.131 0.000 0.993 65 T CA -1.880 60.146 62.100 -0.124 0.000 0.979 65 T CB 2.000 70.769 68.868 -0.165 0.000 0.967 65 T HN -0.829 7.505 8.240 0.158 0.000 0.441 66 F N 6.349 125.910 119.950 -0.648 0.000 2.426 66 F HA 0.213 4.426 4.527 -0.524 0.000 0.348 66 F C 0.053 175.569 175.800 -0.474 0.000 1.124 66 F CA -0.874 56.686 58.000 -0.733 0.000 1.008 66 F CB 2.373 40.580 39.000 -1.322 0.000 1.139 66 F HN -0.433 7.540 8.300 -0.545 0.000 0.452 67 R N 6.367 126.437 120.500 -0.717 0.000 3.641 67 R HA -0.357 3.702 4.340 -0.468 0.000 0.286 67 R C -0.440 175.669 176.300 -0.319 0.000 1.153 67 R CA 0.538 56.347 56.100 -0.486 0.000 0.775 67 R CB -2.886 27.179 30.300 -0.391 0.000 1.215 67 R HN 1.116 8.869 8.270 -0.863 0.000 0.474 68 G N -3.131 105.486 108.800 -0.305 0.000 2.176 68 G HA2 -0.365 3.463 3.960 -0.220 0.000 0.252 68 G HA3 -0.365 3.473 3.960 -0.204 0.000 0.252 68 G C -0.729 173.999 174.900 -0.286 0.000 1.024 68 G CA -0.100 44.853 45.100 -0.245 0.000 0.755 68 G HN 0.259 8.329 8.290 -0.327 0.024 0.507 69 T N 1.648 115.954 114.554 -0.412 0.000 3.068 69 T HA 0.045 4.147 4.350 -0.413 0.000 0.364 69 T C -1.239 172.962 174.700 -0.832 0.000 1.161 69 T CA -0.727 61.034 62.100 -0.564 0.000 1.155 69 T CB 1.141 69.640 68.868 -0.616 0.000 1.060 69 T HN -0.568 7.267 8.240 -0.439 0.141 0.513 70 R N 7.814 127.986 120.500 -0.546 0.000 2.484 70 R HA -0.130 4.107 4.340 -0.482 -0.187 0.293 70 R C -0.417 175.566 176.300 -0.529 0.000 1.023 70 R CA 1.069 56.879 56.100 -0.483 0.000 1.037 70 R CB 0.042 30.171 30.300 -0.285 0.000 0.951 70 R HN 0.506 8.540 8.270 -0.393 0.000 0.418 71 Y N 6.077 126.197 120.300 -0.300 0.000 2.500 71 Y HA -0.015 4.402 4.550 -0.221 0.000 0.284 71 Y C -0.366 175.615 175.900 0.136 0.000 1.118 71 Y CA 1.512 59.497 58.100 -0.193 0.000 1.241 71 Y CB 1.235 39.424 38.460 -0.452 0.000 1.171 71 Y HN -0.015 8.027 8.280 -0.396 0.000 0.540 72 F N -4.254 115.817 119.950 0.202 0.000 2.706 72 F HA 0.369 4.978 4.527 0.136 0.000 0.328 72 F C -1.506 174.346 175.800 0.086 0.000 1.123 72 F CA -2.207 55.883 58.000 0.150 0.000 0.978 72 F CB 1.398 40.498 39.000 0.168 0.000 1.404 72 F HN -0.907 7.090 8.300 -0.505 0.000 0.497 73 T N 2.432 117.149 114.554 0.271 0.000 2.788 73 T HA 0.328 4.686 4.350 0.012 0.000 0.296 73 T C -1.129 173.696 174.700 0.208 0.000 1.009 73 T CA 0.110 62.287 62.100 0.129 0.000 0.949 73 T CB 0.291 69.213 68.868 0.092 0.000 0.946 73 T HN -0.012 8.455 8.240 0.378 0.000 0.453 74 C N 6.607 125.992 119.300 0.140 0.000 3.259 74 C HA 0.271 4.820 4.460 0.149 0.000 0.328 74 C C -0.999 174.032 174.990 0.068 0.000 1.425 74 C CA -1.372 57.740 59.018 0.158 0.000 1.465 74 C CB 3.494 31.411 27.740 0.295 0.000 1.890 74 C HN 0.329 8.577 8.230 0.031 0.000 0.450 75 A N 0.071 122.926 122.820 0.059 0.000 2.346 75 A HA 0.136 4.470 4.320 0.024 0.000 0.255 75 A C -1.471 176.125 177.584 0.020 0.000 1.113 75 A CA -0.199 51.856 52.037 0.031 0.000 0.798 75 A CB 0.715 19.730 19.000 0.026 0.000 1.073 75 A HN 0.457 8.650 8.150 0.071 0.000 0.502 76 L N -1.197 120.032 121.223 0.009 0.000 2.349 76 L HA -0.058 4.281 4.340 -0.001 0.000 0.275 76 L C 0.230 177.103 176.870 0.004 0.000 1.115 76 L CA 0.254 55.096 54.840 0.003 0.000 0.820 76 L CB 0.769 42.827 42.059 -0.002 0.000 1.135 76 L HN 0.305 8.541 8.230 0.009 0.000 0.445 77 K N -3.721 116.681 120.400 0.003 0.000 3.125 77 K HA -0.357 4.116 4.320 0.001 -0.153 0.268 77 K C -1.140 175.457 176.600 -0.005 0.000 1.078 77 K CA 1.285 57.572 56.287 -0.000 0.000 0.775 77 K CB -2.904 29.596 32.500 -0.001 0.000 1.253 77 K HN 0.460 8.711 8.250 0.003 0.000 0.486 78 K N -4.734 115.667 120.400 0.002 0.000 3.099 78 K HA 0.283 4.585 4.320 -0.031 0.000 0.197 78 K C -2.436 174.170 176.600 0.010 0.000 1.114 78 K CA -0.491 55.793 56.287 -0.005 0.000 1.024 78 K CB 1.295 33.801 32.500 0.009 0.000 0.711 78 K HN -0.581 7.667 8.250 0.012 0.009 0.432 79 A N -0.215 122.611 122.820 0.010 0.000 2.499 79 A HA 0.444 4.922 4.320 0.020 -0.145 0.280 79 A C -3.103 174.483 177.584 0.002 0.000 1.135 79 A CA -0.499 51.555 52.037 0.028 0.000 0.744 79 A CB 2.643 21.695 19.000 0.087 0.000 1.213 79 A HN -0.326 7.826 8.150 0.003 0.000 0.434 80 L N 3.827 124.995 121.223 -0.091 0.000 2.319 80 L HA 0.575 4.991 4.340 0.127 0.000 0.281 80 L C -2.183 174.666 176.870 -0.035 0.000 1.005 80 L CA -0.902 53.922 54.840 -0.027 0.000 0.828 80 L CB 3.519 45.470 42.059 -0.179 0.000 1.227 80 L HN 0.803 8.849 8.230 -0.138 0.100 0.415 81 F N 6.292 126.342 119.950 0.168 0.000 2.396 81 F HA 0.110 4.703 4.527 0.110 0.000 0.343 81 F C -0.374 175.474 175.800 0.080 0.000 1.104 81 F CA 0.342 58.404 58.000 0.103 0.000 1.161 81 F CB 1.152 40.115 39.000 -0.062 0.000 1.146 81 F HN 0.225 8.892 8.300 0.612 0.000 0.522 82 V N -1.776 118.253 119.914 0.192 0.000 3.206 82 V HA 0.412 4.640 4.120 0.179 0.000 0.305 82 V C -2.280 173.870 176.094 0.094 0.000 1.257 82 V CA -3.271 59.120 62.300 0.151 0.000 1.057 82 V CB 3.763 35.677 31.823 0.152 0.000 1.075 82 V HN -0.080 8.205 8.190 0.158 0.000 0.443 83 K N 1.914 122.364 120.400 0.083 0.000 2.412 83 K HA -0.133 4.342 4.320 0.032 -0.135 0.284 83 K C 1.377 177.991 176.600 0.024 0.000 1.046 83 K CA 0.598 56.913 56.287 0.046 0.000 0.999 83 K CB -0.541 31.989 32.500 0.051 0.000 0.941 83 K HN 0.169 8.480 8.250 0.102 0.000 0.474 84 L N 7.396 128.613 121.223 -0.010 0.000 2.127 84 L HA -0.287 4.042 4.340 -0.018 0.000 0.211 84 L C 1.264 178.127 176.870 -0.012 0.000 1.089 84 L CA 3.138 57.961 54.840 -0.028 0.000 0.757 84 L CB 0.279 42.292 42.059 -0.076 0.000 0.899 84 L HN 1.201 9.295 8.230 -0.026 0.121 0.434 85 K N -5.633 114.761 120.400 -0.009 0.000 2.209 85 K HA -0.244 4.070 4.320 -0.010 0.000 0.204 85 K C -0.007 176.600 176.600 0.012 0.000 1.048 85 K CA 2.195 58.481 56.287 -0.003 0.000 0.940 85 K CB -0.684 31.814 32.500 -0.003 0.000 0.729 85 K HN -0.119 8.106 8.250 -0.012 0.018 0.451 86 S N -0.697 115.017 115.700 0.022 0.000 2.552 86 S HA 0.197 4.683 4.470 0.027 0.000 0.246 86 S C -1.441 173.181 174.600 0.036 0.000 1.019 86 S CA -0.282 57.936 58.200 0.031 0.000 1.045 86 S CB -0.264 62.959 63.200 0.038 0.000 0.784 86 S HN -0.510 7.655 8.310 0.023 0.159 0.453 87 C N 0.393 119.713 119.300 0.034 0.000 2.399 87 C HA 0.339 4.946 4.460 0.048 -0.118 0.348 87 C C -1.855 173.161 174.990 0.044 0.000 1.183 87 C CA -0.659 58.383 59.018 0.040 0.000 2.023 87 C CB 3.263 31.022 27.740 0.030 0.000 2.361 87 C HN -0.553 7.601 8.230 0.026 0.092 0.521 88 R N 0.189 120.717 120.500 0.047 0.000 2.628 88 R HA 0.548 4.920 4.340 0.054 0.000 0.288 88 R C -2.795 173.528 176.300 0.038 0.000 0.980 88 R CA -3.853 52.274 56.100 0.045 0.000 0.891 88 R CB 2.609 32.931 30.300 0.037 0.000 1.188 88 R HN 0.442 8.744 8.270 0.053 0.000 0.450 89 P HA -0.099 4.326 4.420 0.008 0.000 0.262 89 P C -1.505 175.797 177.300 0.002 0.000 1.182 89 P CA 0.392 63.492 63.100 -0.000 0.000 0.761 89 P CB 0.222 31.899 31.700 -0.037 0.000 0.795 90 D N 3.927 124.332 120.400 0.008 0.000 2.412 90 D HA 0.221 4.864 4.640 0.006 0.000 0.224 90 D C -0.063 176.227 176.300 -0.016 0.000 1.093 90 D CA -0.403 53.597 54.000 -0.001 0.000 0.850 90 D CB 1.381 42.184 40.800 0.004 0.000 1.046 90 D HN 0.004 8.301 8.370 0.006 0.077 0.507 91 S N 5.361 121.045 115.700 -0.027 0.000 2.602 91 S HA 0.136 4.606 4.470 -0.001 0.000 0.246 91 S C 1.427 176.014 174.600 -0.022 0.000 1.009 91 S CA -1.246 56.942 58.200 -0.019 0.000 1.052 91 S CB -0.342 62.837 63.200 -0.034 0.000 0.778 91 S HN 0.536 8.827 8.310 -0.033 0.000 0.455 92 R N 1.226 121.719 120.500 -0.011 0.000 2.115 92 R HA -0.175 4.096 4.340 -0.115 0.000 0.230 92 R C 0.452 176.755 176.300 0.004 0.000 1.111 92 R CA 2.313 58.402 56.100 -0.018 0.000 0.976 92 R CB 0.139 30.424 30.300 -0.025 0.000 0.870 92 R HN -0.068 8.215 8.270 -0.023 -0.027 0.445 93 F N -4.024 115.861 119.950 -0.107 0.000 2.850 93 F HA 0.097 4.583 4.527 -0.069 0.000 0.329 93 F C -1.485 174.279 175.800 -0.059 0.000 1.182 93 F CA -2.021 55.934 58.000 -0.075 0.000 1.270 93 F CB -0.049 38.910 39.000 -0.068 0.000 0.979 93 F HN -0.388 8.066 8.300 0.296 0.023 0.506 94 A N 1.205 124.059 122.820 0.058 0.000 2.260 94 A HA 0.215 4.559 4.320 0.039 0.000 0.308 94 A C -0.586 176.993 177.584 -0.009 0.000 1.254 94 A CA -0.041 52.010 52.037 0.022 0.000 0.874 94 A CB 0.475 19.477 19.000 0.004 0.000 1.153 94 A HN -0.730 7.271 8.150 0.025 0.164 0.527 95 S N 2.527 118.225 115.700 -0.004 0.000 2.578 95 S HA 0.139 4.592 4.470 -0.029 0.000 0.301 95 S C -0.318 174.274 174.600 -0.013 0.000 1.091 95 S CA -0.401 57.789 58.200 -0.016 0.000 1.032 95 S CB 1.052 64.245 63.200 -0.013 0.000 1.064 95 S HN 0.191 8.507 8.310 0.010 0.000 0.508 96 L N 3.822 125.035 121.223 -0.017 0.000 2.471 96 L HA 0.150 4.483 4.340 -0.011 0.000 0.263 96 L C -1.169 175.693 176.870 -0.014 0.000 0.985 96 L CA 0.680 55.511 54.840 -0.014 0.000 0.868 96 L CB 0.518 42.567 42.059 -0.016 0.000 1.203 96 L HN 0.234 8.451 8.230 -0.022 0.000 0.429 97 Q N 1.410 121.203 119.800 -0.011 0.000 2.397 97 Q HA -0.238 4.097 4.340 -0.008 0.000 0.352 97 Q C -1.601 174.392 176.000 -0.012 0.000 1.363 97 Q CA -0.038 55.759 55.803 -0.010 0.000 0.937 97 Q CB -0.798 27.934 28.738 -0.010 0.000 1.084 97 Q HN 0.327 8.591 8.270 -0.009 0.000 0.314 98 P HA -0.175 4.235 4.420 -0.017 0.000 0.218 98 P C -0.027 177.265 177.300 -0.013 0.000 1.146 98 P CA 1.098 64.190 63.100 -0.013 0.000 0.813 98 P CB 0.560 32.254 31.700 -0.010 0.000 0.778 99 S N -3.904 111.789 115.700 -0.011 0.000 2.570 99 S HA 0.069 4.533 4.470 -0.011 0.000 0.286 99 S C -0.158 174.437 174.600 -0.009 0.000 1.099 99 S CA -0.634 57.560 58.200 -0.010 0.000 0.913 99 S CB 2.605 65.800 63.200 -0.008 0.000 1.085 99 S HN -0.807 7.461 8.310 -0.010 0.036 0.480 100 G N 1.940 110.735 108.800 -0.009 0.000 2.454 100 G HA2 -0.105 3.850 3.960 -0.009 0.000 0.214 100 G HA3 -0.105 3.850 3.960 -0.008 0.000 0.214 100 G C -1.571 173.324 174.900 -0.007 0.000 1.217 100 G CA 0.744 45.839 45.100 -0.008 0.000 0.799 100 G HN 0.282 8.566 8.290 -0.009 0.000 0.538 101 P HA 0.114 4.531 4.420 -0.005 0.000 0.269 101 P C -0.909 176.388 177.300 -0.005 0.000 1.263 101 P CA 0.023 63.120 63.100 -0.005 0.000 0.813 101 P CB -0.024 31.672 31.700 -0.005 0.000 0.868 102 S N 2.836 118.533 115.700 -0.005 0.000 2.439 102 S HA -0.114 4.353 4.470 -0.004 0.000 0.224 102 S C 0.605 175.202 174.600 -0.004 0.000 1.029 102 S CA 0.711 58.909 58.200 -0.004 0.000 0.946 102 S CB 0.130 63.328 63.200 -0.004 0.000 0.797 102 S HN 0.124 8.431 8.310 -0.005 0.000 0.504 103 S N 2.164 117.862 115.700 -0.003 0.000 2.507 103 S HA -0.084 4.385 4.470 -0.003 0.000 0.299 103 S C 0.659 175.257 174.600 -0.003 0.000 1.214 103 S CA 0.266 58.465 58.200 -0.003 0.000 1.137 103 S CB 0.128 63.326 63.200 -0.003 0.000 1.009 103 S HN -0.406 7.901 8.310 -0.004 0.000 0.512 104 G N 0.000 108.798 108.800 -0.003 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 104 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 104 G HN 0.000 8.288 8.290 -0.003 0.000 0.925