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 2dnc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIKI LMPSLSPTME EGNIVKWLKK EGEAVSAGDA LCEIETDKAV DATA SEQUENCE VTLDASDDGI LAKIVVEEGS KNIRLGSLIG LIVEEGEDWK HVSGPSSG 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -0.226 115.476 115.700 0.003 0.000 2.548 2 S HA 0.609 5.080 4.470 0.003 0.000 0.276 2 S C -1.691 172.909 174.600 0.000 0.000 1.129 2 S CA -0.432 57.769 58.200 0.001 0.000 0.931 2 S CB 1.220 64.419 63.200 -0.003 0.000 1.068 2 S HN 0.632 8.944 8.310 0.004 0.000 0.480 3 S N 5.455 121.155 115.700 0.001 0.000 2.333 3 S HA 0.113 4.576 4.470 -0.012 0.000 0.208 3 S C -1.455 173.146 174.600 0.001 0.000 0.911 3 S CA 0.813 59.013 58.200 -0.001 0.000 1.075 3 S CB 0.360 63.568 63.200 0.014 0.000 1.293 3 S HN 0.283 8.595 8.310 0.003 0.000 0.396 4 G N 1.838 110.634 108.800 -0.006 0.000 2.412 4 G HA2 0.257 4.219 3.960 0.003 0.000 0.318 4 G HA3 0.257 4.215 3.960 -0.004 0.000 0.318 4 G C -1.284 173.614 174.900 -0.004 0.000 1.146 4 G CA -0.166 44.933 45.100 -0.002 0.000 0.882 4 G HN 0.124 8.406 8.290 -0.013 0.000 0.501 5 S N -0.542 115.160 115.700 0.004 0.000 2.570 5 S HA 0.209 4.679 4.470 0.000 0.000 0.270 5 S C -0.849 173.758 174.600 0.012 0.000 1.149 5 S CA -0.522 57.683 58.200 0.008 0.000 0.837 5 S CB 1.277 64.487 63.200 0.017 0.000 1.124 5 S HN 0.010 8.325 8.310 0.007 0.000 0.465 6 S N 5.326 121.035 115.700 0.015 0.000 2.496 6 S HA 0.288 4.769 4.470 0.017 0.000 0.221 6 S C -0.954 173.659 174.600 0.023 0.000 1.260 6 S CA 0.059 58.269 58.200 0.017 0.000 1.181 6 S CB 0.864 64.072 63.200 0.012 0.000 1.136 6 S HN 0.291 8.610 8.310 0.015 0.000 0.467 7 G N 0.955 109.771 108.800 0.027 0.000 3.016 7 G HA2 0.662 4.642 3.960 0.033 0.000 0.270 7 G HA3 0.662 4.645 3.960 0.039 0.000 0.270 7 G C -1.793 173.124 174.900 0.030 0.000 1.352 7 G CA -0.900 44.220 45.100 0.033 0.000 1.060 7 G HN -0.161 8.145 8.290 0.027 0.000 0.538 8 I N 1.356 121.945 120.570 0.032 0.000 2.354 8 I HA 0.147 4.334 4.170 0.027 0.000 0.286 8 I C -1.035 175.103 176.117 0.035 0.000 1.007 8 I CA -0.717 60.602 61.300 0.030 0.000 1.167 8 I CB 1.616 39.633 38.000 0.029 0.000 1.320 8 I HN -0.028 8.203 8.210 0.035 0.000 0.458 9 K N 7.447 127.867 120.400 0.034 0.000 2.297 9 K HA 0.100 4.444 4.320 0.041 0.000 0.286 9 K C -0.830 175.797 176.600 0.044 0.000 1.053 9 K CA -0.217 56.093 56.287 0.038 0.000 0.940 9 K CB 0.535 33.055 32.500 0.034 0.000 1.019 9 K HN 0.267 8.535 8.250 0.030 0.000 0.475 10 I N 6.438 127.044 120.570 0.060 0.000 2.312 10 I HA 0.081 4.285 4.170 0.056 0.000 0.291 10 I C -1.499 174.658 176.117 0.068 0.000 1.031 10 I CA -0.423 60.920 61.300 0.071 0.000 1.293 10 I CB 0.595 38.662 38.000 0.111 0.000 1.403 10 I HN 0.619 8.868 8.210 0.065 0.000 0.484 11 L N 6.452 127.703 121.223 0.047 0.000 2.329 11 L HA 0.508 5.024 4.340 0.045 -0.149 0.279 11 L C 0.416 177.301 176.870 0.025 0.000 1.014 11 L CA -2.359 52.503 54.840 0.037 0.000 0.814 11 L CB 1.944 44.020 42.059 0.027 0.000 1.257 11 L HN 0.158 8.411 8.230 0.039 0.000 0.424 12 M N 4.740 124.352 119.600 0.019 0.000 2.504 12 M HA 0.023 4.498 4.480 -0.009 0.000 0.378 12 M C -1.810 174.487 176.300 -0.005 0.000 1.706 12 M CA -1.546 53.754 55.300 -0.000 0.000 1.036 12 M CB -0.272 32.326 32.600 -0.003 0.000 2.129 12 M HN 0.034 8.403 8.290 0.026 -0.063 0.474 13 P HA 0.166 4.582 4.420 -0.006 0.000 0.274 13 P C -0.428 176.862 177.300 -0.016 0.000 1.246 13 P CA -0.981 62.112 63.100 -0.012 0.000 0.795 13 P CB 0.649 32.340 31.700 -0.015 0.000 1.006 14 S N 1.431 117.124 115.700 -0.012 0.000 3.811 14 S HA 0.023 4.485 4.470 -0.014 0.000 0.205 14 S C 0.407 174.998 174.600 -0.016 0.000 1.445 14 S CA 0.076 58.269 58.200 -0.013 0.000 1.097 14 S CB -1.733 61.462 63.200 -0.009 0.000 1.350 14 S HN 0.220 8.524 8.310 -0.009 0.000 0.471 15 L N 0.627 121.837 121.223 -0.022 0.000 2.010 15 L HA -0.296 4.029 4.340 -0.024 0.000 0.219 15 L C 1.030 177.887 176.870 -0.021 0.000 1.077 15 L CA 2.204 57.029 54.840 -0.026 0.000 0.773 15 L CB -0.064 41.974 42.059 -0.036 0.000 0.892 15 L HN -0.415 7.726 8.230 -0.026 0.074 0.436 16 S N -3.483 112.204 115.700 -0.020 0.000 2.617 16 S HA 0.149 4.608 4.470 -0.017 0.000 0.269 16 S C -0.848 173.744 174.600 -0.013 0.000 1.292 16 S CA -1.723 56.467 58.200 -0.017 0.000 1.010 16 S CB 0.802 63.991 63.200 -0.017 0.000 0.944 16 S HN -0.401 7.907 8.310 -0.022 -0.011 0.536 17 P HA 0.142 4.557 4.420 -0.009 0.000 0.224 17 P C -0.980 176.315 177.300 -0.008 0.000 1.157 17 P CA 0.892 63.987 63.100 -0.009 0.000 0.799 17 P CB 0.325 32.020 31.700 -0.008 0.000 0.809 18 T N -5.521 109.028 114.554 -0.009 0.000 3.732 18 T HA 0.143 4.489 4.350 -0.007 0.000 0.234 18 T C -1.328 173.367 174.700 -0.009 0.000 1.146 18 T CA -1.581 60.515 62.100 -0.008 0.000 1.454 18 T CB 0.092 68.957 68.868 -0.007 0.000 0.910 18 T HN -0.405 7.814 8.240 -0.010 0.015 0.640 19 M N 2.320 121.914 119.600 -0.010 0.000 2.336 19 M HA 0.202 4.675 4.480 -0.011 0.000 0.342 19 M C -1.359 174.936 176.300 -0.009 0.000 1.128 19 M CA 0.180 55.474 55.300 -0.011 0.000 1.016 19 M CB 1.577 34.167 32.600 -0.015 0.000 1.665 19 M HN -0.356 7.928 8.290 -0.010 0.000 0.445 20 E N 0.627 120.822 120.200 -0.008 0.000 2.307 20 E HA 0.059 4.406 4.350 -0.005 0.000 0.195 20 E C -0.626 175.971 176.600 -0.006 0.000 0.975 20 E CA 1.344 57.740 56.400 -0.006 0.000 0.878 20 E CB 1.155 30.852 29.700 -0.005 0.000 0.845 20 E HN 0.450 8.805 8.360 -0.009 0.000 0.488 21 E N -5.509 114.686 120.200 -0.010 0.000 2.439 21 E HA 0.268 4.694 4.350 -0.010 -0.081 0.279 21 E C -1.771 174.818 176.600 -0.018 0.000 1.077 21 E CA -1.339 55.055 56.400 -0.011 0.000 0.849 21 E CB 3.078 32.774 29.700 -0.007 0.000 1.408 21 E HN -0.517 7.836 8.360 -0.011 0.000 0.457 22 G N -3.785 105.001 108.800 -0.023 0.000 3.176 22 G HA2 0.461 4.550 3.960 -0.034 0.000 0.272 22 G HA3 0.461 4.394 3.960 -0.045 0.000 0.272 22 G C -2.285 172.593 174.900 -0.036 0.000 1.349 22 G CA -1.412 43.667 45.100 -0.035 0.000 0.953 22 G HN 0.186 8.386 8.290 -0.019 0.079 0.559 23 N N -2.005 116.664 118.700 -0.052 0.000 2.572 23 N HA 0.177 4.971 4.740 -0.037 -0.076 0.287 23 N C -1.226 174.232 175.510 -0.086 0.000 1.136 23 N CA -0.012 53.008 53.050 -0.051 0.000 0.900 23 N CB 3.661 42.127 38.487 -0.036 0.000 1.484 23 N HN -0.289 8.129 8.380 -0.066 -0.078 0.526 24 I N 5.721 126.228 120.570 -0.106 0.000 2.576 24 I HA -0.154 4.055 4.170 -0.250 -0.189 0.288 24 I C 0.859 176.896 176.117 -0.132 0.000 1.126 24 I CA 1.526 62.709 61.300 -0.194 0.000 1.362 24 I CB -1.267 36.568 38.000 -0.276 0.000 1.419 24 I HN 0.463 8.629 8.210 -0.073 0.000 0.533 25 V N 8.895 128.729 119.914 -0.133 0.000 2.244 25 V HA -0.300 3.789 4.120 -0.051 0.000 0.244 25 V C -0.107 175.952 176.094 -0.059 0.000 1.042 25 V CA 3.935 66.188 62.300 -0.078 0.000 1.006 25 V CB 0.239 32.019 31.823 -0.071 0.000 0.641 25 V HN 0.576 8.566 8.190 -0.159 0.105 0.446 26 K N -3.801 116.542 120.400 -0.095 0.000 2.557 26 K HA 0.073 4.417 4.320 0.041 0.000 0.261 26 K C -2.231 174.333 176.600 -0.060 0.000 0.932 26 K CA -0.762 55.512 56.287 -0.023 0.000 0.829 26 K CB 2.375 34.882 32.500 0.011 0.000 1.358 26 K HN -0.733 7.427 8.250 -0.150 0.000 0.430 27 W N 5.094 126.382 121.300 -0.019 0.000 2.266 27 W HA -0.041 4.605 4.660 -0.023 0.000 0.317 27 W C 0.266 176.770 176.519 -0.026 0.000 1.310 27 W CA 1.282 58.612 57.345 -0.025 0.000 1.207 27 W CB 0.604 30.046 29.460 -0.030 0.000 1.199 27 W HN -0.026 8.574 8.180 0.337 -0.217 0.544 28 L N 3.369 124.701 121.223 0.183 0.000 2.567 28 L HA 0.035 4.423 4.340 0.079 0.000 0.225 28 L C 0.258 177.201 176.870 0.123 0.000 1.119 28 L CA 0.706 55.608 54.840 0.105 0.000 0.871 28 L CB -0.183 41.899 42.059 0.038 0.000 1.036 28 L HN 1.097 9.293 8.230 0.150 0.124 0.459 29 K N -3.350 117.175 120.400 0.209 0.000 2.444 29 K HA 0.154 4.505 4.320 0.052 0.000 0.252 29 K C -1.487 175.132 176.600 0.031 0.000 0.993 29 K CA -1.807 54.545 56.287 0.108 0.000 0.847 29 K CB 3.889 36.452 32.500 0.105 0.000 1.340 29 K HN -0.825 7.605 8.250 0.384 0.051 0.446 30 K N 0.148 120.500 120.400 -0.080 0.000 2.295 30 K HA 0.372 4.576 4.320 -0.194 0.000 0.239 30 K C -1.065 175.355 176.600 -0.299 0.000 0.991 30 K CA -2.025 54.157 56.287 -0.175 0.000 0.845 30 K CB 2.226 34.650 32.500 -0.127 0.000 1.197 30 K HN 0.176 8.379 8.250 -0.080 0.000 0.441 31 E N 0.125 120.097 120.200 -0.381 0.000 2.351 31 E HA -0.384 3.762 4.350 -0.527 -0.112 0.266 31 E C 0.717 176.796 176.600 -0.868 0.000 1.031 31 E CA 1.901 57.966 56.400 -0.559 0.000 0.911 31 E CB -0.505 28.912 29.700 -0.473 0.000 0.986 31 E HN 0.291 8.456 8.360 -0.326 0.000 0.446 32 G N 5.975 114.117 108.800 -1.096 0.000 2.218 32 G HA2 -0.398 2.192 3.960 -2.282 0.000 0.216 32 G HA3 -0.398 2.721 3.960 -1.401 0.000 0.216 32 G C -0.495 174.065 174.900 -0.565 0.000 0.994 32 G CA -0.389 43.868 45.100 -1.406 0.000 0.637 32 G HN 0.809 8.481 8.290 -0.843 0.112 0.505 33 E N 1.588 121.563 120.200 -0.376 0.000 2.374 33 E HA 0.114 4.376 4.350 -0.146 0.000 0.260 33 E C -1.185 175.331 176.600 -0.140 0.000 1.101 33 E CA -0.155 56.131 56.400 -0.189 0.000 0.907 33 E CB 1.690 31.310 29.700 -0.132 0.000 1.014 33 E HN -0.428 7.625 8.360 -0.403 0.065 0.427 34 A N 0.699 123.475 122.820 -0.073 0.000 2.313 34 A HA 0.028 4.401 4.320 -0.044 -0.079 0.261 34 A C -1.138 176.430 177.584 -0.027 0.000 1.090 34 A CA 0.225 52.238 52.037 -0.040 0.000 0.807 34 A CB 0.722 19.713 19.000 -0.015 0.000 1.055 34 A HN 0.394 8.510 8.150 -0.056 0.000 0.492 35 V N -1.001 118.907 119.914 -0.010 0.000 2.888 35 V HA 0.165 4.289 4.120 0.006 0.000 0.309 35 V C -1.692 174.407 176.094 0.008 0.000 1.114 35 V CA -0.515 61.787 62.300 0.004 0.000 0.940 35 V CB 4.139 35.969 31.823 0.012 0.000 1.021 35 V HN 0.056 8.180 8.190 -0.007 0.063 0.426 36 S N 5.489 121.196 115.700 0.011 0.000 2.538 36 S HA 0.231 4.707 4.470 0.010 0.000 0.288 36 S C -1.332 173.275 174.600 0.011 0.000 1.108 36 S CA -1.481 56.725 58.200 0.010 0.000 0.971 36 S CB 2.010 65.214 63.200 0.007 0.000 1.041 36 S HN 0.127 8.445 8.310 0.013 0.000 0.483 37 A N 5.027 127.853 122.820 0.010 0.000 2.567 37 A HA -0.442 3.954 4.320 0.011 -0.070 0.240 37 A C 0.929 178.517 177.584 0.006 0.000 1.053 37 A CA 1.424 53.466 52.037 0.009 0.000 0.755 37 A CB -0.730 18.275 19.000 0.008 0.000 0.978 37 A HN 0.760 8.916 8.150 0.010 0.000 0.507 38 G N 5.499 114.301 108.800 0.004 0.000 2.399 38 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.216 38 G HA3 -0.395 3.566 3.960 0.000 0.000 0.216 38 G C -0.169 174.730 174.900 -0.001 0.000 1.096 38 G CA -0.331 44.769 45.100 0.000 0.000 0.650 38 G HN 0.950 9.123 8.290 0.005 0.119 0.512 39 D N 3.831 124.232 120.400 0.003 0.000 2.419 39 D HA -0.080 4.561 4.640 0.001 0.000 0.236 39 D C -0.917 175.384 176.300 0.002 0.000 1.165 39 D CA 1.261 55.264 54.000 0.004 0.000 0.882 39 D CB 0.682 41.488 40.800 0.009 0.000 1.201 39 D HN -0.377 7.919 8.370 0.005 0.077 0.443 40 A N 0.549 123.368 122.820 -0.002 0.000 2.366 40 A HA 0.062 4.479 4.320 -0.021 -0.109 0.272 40 A C -0.521 177.065 177.584 0.003 0.000 1.135 40 A CA 0.560 52.589 52.037 -0.012 0.000 0.804 40 A CB 0.987 19.975 19.000 -0.020 0.000 1.064 40 A HN 0.144 8.293 8.150 -0.001 0.000 0.499 41 L N 2.469 123.686 121.223 -0.010 0.000 2.265 41 L HA 0.175 4.576 4.340 0.102 0.000 0.195 41 L C -0.373 176.476 176.870 -0.034 0.000 1.083 41 L CA 1.212 56.077 54.840 0.041 0.000 0.798 41 L CB 2.197 44.300 42.059 0.073 0.000 0.989 41 L HN 0.984 9.072 8.230 -0.041 0.117 0.472 42 C N -6.699 112.459 119.300 -0.237 0.000 3.318 42 C HA 0.569 5.040 4.460 -0.252 -0.163 0.322 42 C C -2.026 172.787 174.990 -0.295 0.000 1.398 42 C CA -3.334 55.440 59.018 -0.407 0.000 1.339 42 C CB 3.197 30.278 27.740 -1.097 0.000 1.668 42 C HN -0.511 7.590 8.230 -0.216 0.000 0.462 43 E N 0.167 120.208 120.200 -0.265 0.000 2.081 43 E HA 0.250 4.511 4.350 -0.148 0.000 0.281 43 E C -1.364 175.122 176.600 -0.191 0.000 0.986 43 E CA -0.977 55.317 56.400 -0.177 0.000 0.796 43 E CB 0.874 30.503 29.700 -0.118 0.000 1.085 43 E HN -0.038 8.152 8.360 -0.284 0.000 0.398 44 I N 6.415 126.890 120.570 -0.159 0.000 2.342 44 I HA 0.054 4.245 4.170 -0.158 -0.116 0.291 44 I C -0.997 175.065 176.117 -0.091 0.000 1.010 44 I CA -1.696 59.522 61.300 -0.136 0.000 1.308 44 I CB 0.329 38.254 38.000 -0.124 0.000 1.400 44 I HN 0.559 8.602 8.210 -0.139 0.084 0.488 45 E N 7.252 127.404 120.200 -0.079 0.000 2.259 45 E HA 0.078 4.396 4.350 -0.053 0.000 0.281 45 E C -1.286 175.287 176.600 -0.044 0.000 1.027 45 E CA -0.216 56.151 56.400 -0.056 0.000 0.838 45 E CB 2.092 31.764 29.700 -0.048 0.000 1.066 45 E HN 0.474 8.714 8.360 -0.086 0.069 0.401 46 T N 0.790 115.323 114.554 -0.036 0.000 2.900 46 T HA 0.378 4.711 4.350 -0.028 0.000 0.303 46 T C -1.283 173.403 174.700 -0.023 0.000 1.142 46 T CA -1.726 60.356 62.100 -0.029 0.000 1.007 46 T CB 2.950 71.799 68.868 -0.030 0.000 1.156 46 T HN -0.244 7.975 8.240 -0.036 0.000 0.490 47 D N 1.472 121.860 120.400 -0.019 0.000 2.133 47 D HA -0.262 4.368 4.640 -0.015 0.000 0.195 47 D C 1.737 178.028 176.300 -0.015 0.000 0.997 47 D CA 3.643 57.634 54.000 -0.016 0.000 0.840 47 D CB -0.014 40.778 40.800 -0.013 0.000 0.947 47 D HN 0.388 8.747 8.370 -0.018 0.000 0.452 48 K N -1.960 118.431 120.400 -0.016 0.000 2.001 48 K HA -0.198 4.115 4.320 -0.013 0.000 0.214 48 K C -0.186 176.404 176.600 -0.016 0.000 1.050 48 K CA 1.388 57.666 56.287 -0.015 0.000 0.934 48 K CB 0.627 33.117 32.500 -0.016 0.000 0.718 48 K HN -0.007 8.235 8.250 -0.017 -0.002 0.443 49 A N -5.405 117.403 122.820 -0.020 0.000 2.457 49 A HA 0.118 4.427 4.320 -0.019 0.000 0.305 49 A C -3.196 174.372 177.584 -0.027 0.000 1.110 49 A CA -0.411 51.613 52.037 -0.021 0.000 0.616 49 A CB 1.697 20.686 19.000 -0.019 0.000 1.371 49 A HN -0.258 7.879 8.150 -0.022 0.000 0.525 50 V N 1.783 121.680 119.914 -0.028 0.000 2.372 50 V HA 0.147 4.243 4.120 -0.039 0.000 0.261 50 V C -0.513 175.558 176.094 -0.038 0.000 1.055 50 V CA 0.321 62.600 62.300 -0.035 0.000 0.930 50 V CB -0.029 31.774 31.823 -0.033 0.000 1.031 50 V HN 0.151 8.326 8.190 -0.024 0.000 0.479 51 V N 2.651 122.538 119.914 -0.046 0.000 2.881 51 V HA 0.448 4.543 4.120 -0.041 0.000 0.316 51 V C -1.513 174.542 176.094 -0.066 0.000 1.070 51 V CA -2.599 59.672 62.300 -0.048 0.000 0.976 51 V CB 2.241 34.038 31.823 -0.043 0.000 1.038 51 V HN -0.102 8.058 8.190 -0.050 0.000 0.446 52 T N 2.502 117.017 114.554 -0.064 0.000 2.888 52 T HA 0.143 4.517 4.350 -0.106 -0.088 0.284 52 T C -1.316 173.334 174.700 -0.083 0.000 1.017 52 T CA 0.001 62.052 62.100 -0.081 0.000 1.022 52 T CB 1.948 70.777 68.868 -0.065 0.000 1.013 52 T HN -0.117 8.092 8.240 -0.051 0.000 0.465 53 L N 6.318 127.472 121.223 -0.114 0.000 2.261 53 L HA 0.243 4.537 4.340 -0.077 0.000 0.289 53 L C -1.797 175.033 176.870 -0.067 0.000 1.059 53 L CA -1.035 53.744 54.840 -0.101 0.000 0.816 53 L CB 1.333 43.299 42.059 -0.154 0.000 1.191 53 L HN 1.221 9.236 8.230 -0.152 0.123 0.431 54 D N 4.960 125.336 120.400 -0.040 0.000 2.264 54 D HA 0.412 5.197 4.640 -0.020 -0.156 0.249 54 D C -0.720 175.577 176.300 -0.006 0.000 1.070 54 D CA -1.680 52.308 54.000 -0.020 0.000 0.912 54 D CB 1.021 41.812 40.800 -0.016 0.000 1.193 54 D HN -0.221 8.126 8.370 -0.038 0.000 0.427 55 A N 0.704 123.528 122.820 0.006 0.000 2.450 55 A HA 0.106 4.441 4.320 0.025 0.000 0.255 55 A C 0.541 178.132 177.584 0.012 0.000 1.096 55 A CA 0.434 52.481 52.037 0.018 0.000 0.778 55 A CB 0.760 19.775 19.000 0.024 0.000 1.031 55 A HN 0.505 8.659 8.150 0.006 0.000 0.494 56 S N 1.365 117.074 115.700 0.015 0.000 2.478 56 S HA -0.068 4.406 4.470 0.007 0.000 0.222 56 S C -0.421 174.186 174.600 0.013 0.000 1.008 56 S CA 0.693 58.900 58.200 0.011 0.000 0.928 56 S CB 0.234 63.441 63.200 0.012 0.000 0.781 56 S HN 0.444 8.766 8.310 0.021 0.000 0.518 57 D N -1.902 118.508 120.400 0.017 0.000 2.579 57 D HA 0.163 4.811 4.640 0.013 0.000 0.257 57 D C -2.096 174.214 176.300 0.017 0.000 1.176 57 D CA -0.706 53.303 54.000 0.016 0.000 0.914 57 D CB 3.159 43.970 40.800 0.018 0.000 1.431 57 D HN -0.631 7.751 8.370 0.021 0.000 0.454 58 D N -2.059 118.350 120.400 0.015 0.000 2.233 58 D HA 0.069 4.836 4.640 0.014 -0.119 0.240 58 D C -0.833 175.476 176.300 0.015 0.000 1.074 58 D CA -0.894 53.114 54.000 0.014 0.000 0.838 58 D CB 0.941 41.748 40.800 0.012 0.000 1.124 58 D HN 0.076 8.455 8.370 0.014 0.000 0.475 59 G N -1.016 107.792 108.800 0.013 0.000 2.488 59 G HA2 0.340 4.482 3.960 0.018 0.000 0.301 59 G HA3 0.340 4.311 3.960 0.018 0.000 0.301 59 G C -2.432 172.469 174.900 0.001 0.000 1.339 59 G CA 0.020 45.128 45.100 0.014 0.000 0.803 59 G HN -0.203 7.994 8.290 0.011 0.099 0.482 60 I N -0.524 120.046 120.570 0.000 0.000 2.353 60 I HA 0.188 4.461 4.170 -0.059 -0.139 0.293 60 I C -0.304 175.766 176.117 -0.078 0.000 0.992 60 I CA -1.448 59.828 61.300 -0.040 0.000 1.268 60 I CB 1.915 39.910 38.000 -0.007 0.000 1.387 60 I HN 0.687 8.793 8.210 0.020 0.116 0.478 61 L N 8.712 129.841 121.223 -0.156 0.000 2.652 61 L HA -0.056 4.216 4.340 -0.114 0.000 0.284 61 L C 0.134 176.847 176.870 -0.262 0.000 1.204 61 L CA 0.358 55.082 54.840 -0.193 0.000 1.105 61 L CB -1.062 40.858 42.059 -0.232 0.000 1.393 61 L HN 0.992 9.012 8.230 -0.171 0.108 0.452 62 A N 5.978 128.736 122.820 -0.103 0.000 1.852 62 A HA -0.319 4.079 4.320 0.130 0.000 0.217 62 A C -0.404 177.160 177.584 -0.034 0.000 1.215 62 A CA 2.822 54.871 52.037 0.020 0.000 0.641 62 A CB 0.178 19.227 19.000 0.082 0.000 0.838 62 A HN 0.324 8.442 8.150 -0.049 0.003 0.450 63 K N -5.582 114.769 120.400 -0.082 0.000 2.507 63 K HA 0.177 4.540 4.320 -0.178 -0.150 0.284 63 K C -2.166 174.301 176.600 -0.222 0.000 1.038 63 K CA -1.282 54.932 56.287 -0.122 0.000 0.903 63 K CB 3.437 35.932 32.500 -0.010 0.000 1.531 63 K HN -0.823 7.382 8.250 -0.075 0.000 0.430 64 I N 0.738 121.146 120.570 -0.269 0.000 2.448 64 I HA 0.120 4.170 4.170 -0.371 -0.103 0.281 64 I C -0.587 175.430 176.117 -0.167 0.000 1.027 64 I CA -0.337 60.736 61.300 -0.379 0.000 1.111 64 I CB 1.289 38.818 38.000 -0.784 0.000 1.236 64 I HN -0.003 8.276 8.210 -0.214 -0.197 0.452 65 V N 5.569 125.450 119.914 -0.056 0.000 2.270 65 V HA -0.249 3.866 4.120 -0.007 0.000 0.245 65 V C -0.033 176.088 176.094 0.045 0.000 1.043 65 V CA 2.232 64.537 62.300 0.009 0.000 1.014 65 V CB 0.311 32.157 31.823 0.039 0.000 0.645 65 V HN -0.586 7.566 8.190 -0.033 0.019 0.447 66 V N -0.325 119.666 119.914 0.127 0.000 2.328 66 V HA 0.041 4.235 4.120 0.123 0.000 0.278 66 V C -1.380 174.919 176.094 0.342 0.000 1.021 66 V CA -1.044 61.370 62.300 0.192 0.000 0.838 66 V CB 0.150 32.089 31.823 0.193 0.000 0.999 66 V HN -0.480 7.671 8.190 0.178 0.146 0.447 67 E N 7.489 127.820 120.200 0.219 0.000 2.342 67 E HA 0.001 4.495 4.350 0.240 0.000 0.257 67 E C -0.444 176.388 176.600 0.387 0.000 1.150 67 E CA -0.701 55.857 56.400 0.264 0.000 0.926 67 E CB 0.913 30.659 29.700 0.076 0.000 1.074 67 E HN 0.437 8.873 8.360 0.127 0.000 0.449 68 E N -0.065 120.414 120.200 0.464 0.000 2.415 68 E HA -0.537 4.005 4.350 0.164 -0.094 0.262 68 E C 0.952 177.629 176.600 0.129 0.000 1.038 68 E CA 0.804 57.358 56.400 0.257 0.000 0.921 68 E CB -0.169 29.681 29.700 0.250 0.000 0.950 68 E HN 0.164 8.853 8.360 0.549 0.000 0.438 69 G N 3.293 112.133 108.800 0.066 0.000 2.238 69 G HA2 -0.395 3.582 3.960 0.027 0.000 0.217 69 G HA3 -0.395 3.595 3.960 0.049 0.000 0.217 69 G C -0.392 174.528 174.900 0.034 0.000 0.996 69 G CA -0.336 44.790 45.100 0.043 0.000 0.632 69 G HN 0.534 8.846 8.290 0.036 0.000 0.503 70 S N 2.619 118.346 115.700 0.046 0.000 2.564 70 S HA -0.006 4.484 4.470 0.033 0.000 0.278 70 S C -0.916 173.692 174.600 0.014 0.000 1.333 70 S CA 0.912 59.134 58.200 0.036 0.000 1.048 70 S CB 0.905 64.139 63.200 0.056 0.000 0.900 70 S HN -0.437 7.847 8.310 0.069 0.068 0.505 71 K N 1.266 121.672 120.400 0.010 0.000 2.385 71 K HA 0.080 4.479 4.320 -0.007 -0.084 0.248 71 K C -1.322 175.279 176.600 0.002 0.000 0.955 71 K CA -0.852 55.435 56.287 0.000 0.000 0.816 71 K CB 1.896 34.396 32.500 -0.000 0.000 1.250 71 K HN -0.234 8.025 8.250 0.015 0.000 0.434 72 N N -1.407 117.290 118.700 -0.004 0.000 2.621 72 N HA -0.355 4.381 4.740 -0.007 0.000 0.269 72 N C -1.513 173.997 175.510 0.001 0.000 1.154 72 N CA 1.301 54.349 53.050 -0.003 0.000 0.696 72 N CB -0.809 37.678 38.487 0.001 0.000 0.878 72 N HN 0.371 9.102 8.380 -0.010 -0.356 0.550 73 I N -1.014 119.553 120.570 -0.004 0.000 2.377 73 I HA 0.179 4.355 4.170 0.009 0.000 0.282 73 I C -0.028 176.088 176.117 -0.001 0.000 1.091 73 I CA -2.089 59.212 61.300 0.001 0.000 1.207 73 I CB -1.665 36.334 38.000 -0.002 0.000 1.429 73 I HN 0.748 8.897 8.210 -0.011 0.055 0.491 74 R N 5.445 125.946 120.500 0.003 0.000 2.971 74 R HA -0.018 4.561 4.340 -0.002 -0.240 0.278 74 R C -0.704 175.597 176.300 0.003 0.000 1.022 74 R CA 0.133 56.234 56.100 0.002 0.000 1.187 74 R CB 0.402 30.705 30.300 0.005 0.000 1.126 74 R HN -0.156 8.117 8.270 0.006 0.000 0.510 75 L N -1.862 119.362 121.223 0.001 0.000 2.439 75 L HA -0.138 4.203 4.340 0.001 0.000 0.261 75 L C 1.415 178.290 176.870 0.008 0.000 1.153 75 L CA 0.272 55.113 54.840 0.002 0.000 0.808 75 L CB 0.087 42.145 42.059 -0.000 0.000 1.126 75 L HN -0.354 7.876 8.230 0.001 0.000 0.460 76 G N -0.245 108.561 108.800 0.010 0.000 2.272 76 G HA2 -0.448 3.522 3.960 0.016 0.000 0.280 76 G HA3 -0.448 3.520 3.960 0.012 0.000 0.280 76 G C -1.154 173.757 174.900 0.020 0.000 1.067 76 G CA 0.243 45.352 45.100 0.014 0.000 0.902 76 G HN 0.203 8.498 8.290 0.009 0.000 0.500 77 S N -0.581 115.133 115.700 0.024 0.000 2.519 77 S HA 0.120 4.608 4.470 0.029 0.000 0.309 77 S C -0.817 173.811 174.600 0.047 0.000 1.100 77 S CA -1.200 57.019 58.200 0.032 0.000 1.059 77 S CB 2.210 65.429 63.200 0.031 0.000 1.008 77 S HN -0.358 8.037 8.310 0.022 -0.072 0.478 78 L N 7.282 128.535 121.223 0.050 0.000 2.418 78 L HA 0.106 4.742 4.340 0.065 -0.257 0.274 78 L C 0.747 177.671 176.870 0.090 0.000 1.135 78 L CA 0.789 55.667 54.840 0.062 0.000 0.870 78 L CB 0.485 42.573 42.059 0.048 0.000 1.154 78 L HN 0.736 8.991 8.230 0.041 0.000 0.462 79 I N -2.253 118.398 120.570 0.135 0.000 4.187 79 I HA 0.379 4.738 4.170 0.201 -0.068 0.326 79 I C -0.823 175.429 176.117 0.225 0.000 1.302 79 I CA -0.898 60.544 61.300 0.236 0.000 1.196 79 I CB 1.758 39.943 38.000 0.309 0.000 1.095 79 I HN 0.541 8.831 8.210 0.133 0.000 0.411 80 G N -1.433 107.451 108.800 0.140 0.000 2.411 80 G HA2 0.189 4.239 3.960 -0.034 0.000 0.295 80 G HA3 0.189 4.164 3.960 -0.016 -0.024 0.295 80 G C -3.647 171.278 174.900 0.041 0.000 1.542 80 G CA 0.522 45.641 45.100 0.031 0.000 0.814 80 G HN -0.956 7.413 8.290 0.131 0.000 0.557 81 L N 0.323 121.548 121.223 0.004 0.000 2.319 81 L HA 1.016 5.551 4.340 0.036 -0.174 0.267 81 L C -1.407 175.471 176.870 0.013 0.000 1.011 81 L CA -1.798 53.055 54.840 0.023 0.000 0.818 81 L CB 4.541 46.618 42.059 0.031 0.000 1.316 81 L HN -0.249 7.963 8.230 -0.031 0.000 0.432 82 I N 0.331 120.917 120.570 0.026 0.000 2.693 82 I HA 0.708 5.059 4.170 0.005 -0.177 0.303 82 I C -1.355 174.785 176.117 0.039 0.000 1.025 82 I CA -1.756 59.558 61.300 0.023 0.000 1.086 82 I CB 4.099 42.114 38.000 0.025 0.000 1.268 82 I HN 0.623 8.740 8.210 0.033 0.113 0.440 83 V N 0.024 119.965 119.914 0.046 0.000 2.686 83 V HA 0.577 4.730 4.120 0.055 0.000 0.306 83 V C -1.017 175.111 176.094 0.056 0.000 1.065 83 V CA -3.416 58.923 62.300 0.065 0.000 0.894 83 V CB 2.811 34.701 31.823 0.111 0.000 1.004 83 V HN 0.701 8.805 8.190 0.033 0.106 0.424 84 E N 6.944 127.172 120.200 0.047 0.000 2.652 84 E HA -0.274 4.095 4.350 0.033 0.000 0.255 84 E C -0.067 176.563 176.600 0.049 0.000 0.952 84 E CA 1.261 57.685 56.400 0.039 0.000 0.947 84 E CB -0.087 29.631 29.700 0.031 0.000 0.912 84 E HN 0.400 8.786 8.360 0.043 0.000 0.489 85 E N 4.397 124.622 120.200 0.041 0.000 2.900 85 E HA -0.424 3.960 4.350 0.056 0.000 0.259 85 E C 0.830 177.461 176.600 0.053 0.000 0.918 85 E CA 2.558 58.986 56.400 0.047 0.000 0.960 85 E CB -0.215 29.505 29.700 0.033 0.000 0.908 85 E HN 0.490 8.869 8.360 0.032 0.000 0.511 86 G N 4.552 113.396 108.800 0.073 0.000 2.850 86 G HA2 -0.383 3.617 3.960 0.067 0.000 0.207 86 G HA3 -0.383 3.605 3.960 0.046 0.000 0.207 86 G C -0.445 174.499 174.900 0.072 0.000 1.302 86 G CA -0.414 44.725 45.100 0.065 0.000 0.832 86 G HN 0.321 8.668 8.290 0.095 0.000 0.543 87 E N 3.074 123.313 120.200 0.066 0.000 2.760 87 E HA -0.284 4.084 4.350 0.029 0.000 0.268 87 E C -0.652 175.994 176.600 0.077 0.000 0.935 87 E CA 1.096 57.530 56.400 0.057 0.000 0.960 87 E CB 0.477 30.213 29.700 0.059 0.000 0.931 87 E HN -0.325 8.018 8.360 0.059 0.053 0.483 88 D N 5.282 125.688 120.400 0.010 0.000 2.429 88 D HA -0.191 4.397 4.640 -0.087 0.000 0.253 88 D C 0.354 176.624 176.300 -0.050 0.000 1.294 88 D CA 0.925 54.883 54.000 -0.070 0.000 1.063 88 D CB -1.275 39.456 40.800 -0.115 0.000 1.096 88 D HN 0.373 8.737 8.370 -0.011 0.000 0.516 89 W N 3.150 124.459 121.300 0.015 0.000 2.335 89 W HA -0.384 4.285 4.660 0.016 0.000 0.311 89 W C 0.652 177.194 176.519 0.038 0.000 1.213 89 W CA 1.563 58.918 57.345 0.016 0.000 1.274 89 W CB -1.010 28.450 29.460 0.001 0.000 1.148 89 W HN -0.188 8.114 8.180 0.203 0.000 0.498 90 K N -1.558 118.119 120.400 -1.206 0.000 1.987 90 K HA -0.319 3.309 4.320 -1.153 0.000 0.216 90 K C -0.088 176.351 176.600 -0.268 0.000 1.051 90 K CA 1.955 57.561 56.287 -1.136 0.000 0.942 90 K CB 0.080 31.756 32.500 -1.373 0.000 0.722 90 K HN -0.072 6.894 8.250 -2.140 0.000 0.444 91 H N -3.270 115.587 119.070 -0.355 0.000 3.159 91 H HA 0.018 4.497 4.556 -0.128 0.000 0.313 91 H C -2.095 173.144 175.328 -0.149 0.000 1.071 91 H CA -0.444 55.493 56.048 -0.185 0.000 1.451 91 H CB 1.885 31.553 29.762 -0.157 0.000 2.075 91 H HN -0.558 7.547 8.280 -0.292 0.000 0.443 92 V N 4.538 124.311 119.914 -0.235 0.000 2.686 92 V HA 0.100 4.330 4.120 -0.134 -0.190 0.295 92 V C -1.424 174.533 176.094 -0.228 0.000 1.057 92 V CA -0.351 61.839 62.300 -0.184 0.000 1.012 92 V CB 1.677 33.423 31.823 -0.128 0.000 1.006 92 V HN 0.197 8.214 8.190 -0.288 0.000 0.477 93 S N 5.590 121.207 115.700 -0.140 0.000 2.678 93 S HA 0.150 4.547 4.470 -0.122 0.000 0.290 93 S C -1.244 173.313 174.600 -0.071 0.000 1.047 93 S CA 0.254 58.385 58.200 -0.115 0.000 0.851 93 S CB 1.114 64.246 63.200 -0.114 0.000 1.058 93 S HN 0.286 8.532 8.310 -0.106 0.000 0.451 94 G N 4.230 112.995 108.800 -0.057 0.000 2.332 94 G HA2 0.079 4.018 3.960 -0.036 0.000 0.265 94 G HA3 0.079 4.016 3.960 -0.039 0.000 0.265 94 G C -2.120 172.760 174.900 -0.034 0.000 1.329 94 G CA 0.449 45.525 45.100 -0.041 0.000 0.949 94 G HN -0.110 8.144 8.290 -0.059 0.000 0.476 95 P HA 0.056 4.463 4.420 -0.022 0.000 0.216 95 P C -0.278 177.009 177.300 -0.023 0.000 1.156 95 P CA 0.435 63.522 63.100 -0.022 0.000 0.855 95 P CB 0.699 32.388 31.700 -0.018 0.000 0.786 96 S N -0.261 115.425 115.700 -0.023 0.000 2.565 96 S HA 0.070 4.528 4.470 -0.020 0.000 0.290 96 S C -1.032 173.552 174.600 -0.028 0.000 1.150 96 S CA -0.438 57.749 58.200 -0.022 0.000 1.058 96 S CB 0.879 64.069 63.200 -0.017 0.000 1.032 96 S HN -0.227 8.069 8.310 -0.023 0.000 0.510 97 S N 1.658 117.343 115.700 -0.026 0.000 3.551 97 S HA -0.156 4.298 4.470 -0.025 0.000 0.547 97 S C -0.098 174.476 174.600 -0.045 0.000 0.699 97 S CA 0.887 59.068 58.200 -0.031 0.000 1.399 97 S CB 0.050 63.232 63.200 -0.029 0.000 0.922 97 S HN 0.410 8.707 8.310 -0.021 0.000 0.818 98 G N 0.000 108.775 108.800 -0.042 0.000 5.446 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.916 3.960 -0.074 0.000 0.244 98 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 98 G HN 0.000 8.270 8.290 -0.033 0.000 0.925