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 2ee3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLAP PRHLGFSDVS HDAARVFWEG APRPVRLVRV TYVSSEGGHS DATA SEQUENCE GQTEAPGNAT SAMLGPLSSS TTYTVRVTCL YPGGGSSTLT GRVTTKKAPS DATA SEQUENCE PSSGPSSG 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N 0.907 116.603 115.700 -0.007 0.000 2.599 2 S HA 0.307 4.772 4.470 -0.008 0.000 0.287 2 S C -0.976 173.619 174.600 -0.008 0.000 1.105 2 S CA -0.552 57.643 58.200 -0.008 0.000 0.899 2 S CB 2.713 65.909 63.200 -0.007 0.000 1.100 2 S HN 0.106 8.412 8.310 -0.006 0.000 0.482 3 S N 1.190 116.884 115.700 -0.009 0.000 2.457 3 S HA 0.249 4.714 4.470 -0.009 0.000 0.289 3 S C -0.028 174.567 174.600 -0.009 0.000 1.163 3 S CA -0.511 57.683 58.200 -0.010 0.000 1.078 3 S CB 0.486 63.679 63.200 -0.011 0.000 0.987 3 S HN -0.012 8.292 8.310 -0.010 0.000 0.482 4 G N 2.548 111.343 108.800 -0.008 0.000 2.617 4 G HA2 0.207 4.162 3.960 -0.008 0.000 0.306 4 G HA3 0.207 4.163 3.960 -0.006 0.000 0.306 4 G C -1.301 173.594 174.900 -0.007 0.000 1.360 4 G CA 0.111 45.207 45.100 -0.007 0.000 0.983 4 G HN 0.175 8.461 8.290 -0.008 0.000 0.496 5 S N 0.662 116.358 115.700 -0.007 0.000 2.546 5 S HA -0.055 4.412 4.470 -0.005 0.000 0.303 5 S C -0.608 173.989 174.600 -0.006 0.000 1.067 5 S CA 0.031 58.227 58.200 -0.006 0.000 0.944 5 S CB 1.378 64.573 63.200 -0.008 0.000 1.155 5 S HN 0.009 8.315 8.310 -0.007 0.000 0.449 6 S N 4.411 120.109 115.700 -0.004 0.000 2.562 6 S HA 0.040 4.508 4.470 -0.003 0.000 0.281 6 S C -0.112 174.487 174.600 -0.003 0.000 1.333 6 S CA 0.070 58.268 58.200 -0.003 0.000 1.052 6 S CB 0.647 63.846 63.200 -0.001 0.000 0.884 6 S HN 0.115 8.423 8.310 -0.003 0.000 0.506 7 G N 2.371 111.170 108.800 -0.002 0.000 2.322 7 G HA2 0.198 4.155 3.960 -0.004 0.000 0.309 7 G HA3 0.198 4.156 3.960 -0.004 0.000 0.309 7 G C -0.847 174.054 174.900 0.001 0.000 1.121 7 G CA -0.607 44.492 45.100 -0.003 0.000 0.886 7 G HN 0.074 8.363 8.290 -0.002 0.000 0.447 8 L N 2.445 123.670 121.223 0.003 0.000 2.461 8 L HA -0.104 4.240 4.340 0.007 0.000 0.272 8 L C 1.026 177.901 176.870 0.009 0.000 1.197 8 L CA -0.798 54.046 54.840 0.007 0.000 0.836 8 L CB -0.038 42.027 42.059 0.011 0.000 1.105 8 L HN 0.302 8.532 8.230 0.001 0.000 0.477 9 A N 4.636 127.463 122.820 0.011 0.000 2.498 9 A HA 0.063 4.391 4.320 0.013 0.000 0.239 9 A C -1.367 176.227 177.584 0.017 0.000 1.068 9 A CA -1.311 50.734 52.037 0.014 0.000 0.766 9 A CB -0.496 18.512 19.000 0.014 0.000 1.003 9 A HN 0.147 8.303 8.150 0.011 0.000 0.497 10 P HA 0.208 4.638 4.420 0.016 0.000 0.271 10 P C -1.412 175.908 177.300 0.032 0.000 1.218 10 P CA -1.534 61.579 63.100 0.021 0.000 0.780 10 P CB -0.134 31.579 31.700 0.021 0.000 0.901 11 P HA 0.007 4.449 4.420 0.038 0.000 0.215 11 P C -0.345 176.991 177.300 0.060 0.000 1.157 11 P CA 1.424 64.552 63.100 0.047 0.000 0.859 11 P CB 0.407 32.141 31.700 0.057 0.000 0.786 12 R N -3.276 117.273 120.500 0.082 0.000 3.018 12 R HA 0.254 4.659 4.340 0.109 0.000 0.243 12 R C -1.062 175.339 176.300 0.168 0.000 1.315 12 R CA -1.155 55.025 56.100 0.132 0.000 1.039 12 R CB 1.931 32.340 30.300 0.183 0.000 1.315 12 R HN -0.259 8.053 8.270 0.069 0.000 0.492 13 H N -2.366 116.716 119.070 0.019 0.000 2.502 13 H HA 0.267 4.813 4.556 -0.016 0.000 0.338 13 H C -0.877 174.414 175.328 -0.062 0.000 1.155 13 H CA -1.090 54.949 56.048 -0.015 0.000 1.237 13 H CB 1.851 31.606 29.762 -0.012 0.000 1.534 13 H HN 0.117 8.681 8.280 0.474 0.000 0.523 14 L N 0.531 121.548 121.223 -0.343 0.000 2.375 14 L HA 0.263 4.295 4.340 -0.514 0.000 0.268 14 L C 0.136 176.438 176.870 -0.948 0.000 1.058 14 L CA -0.649 53.835 54.840 -0.592 0.000 0.803 14 L CB 2.389 44.163 42.059 -0.475 0.000 1.212 14 L HN 0.218 8.349 8.230 -0.165 0.000 0.451 15 G N 0.157 108.132 108.800 -1.376 0.000 2.732 15 G HA2 0.366 3.824 3.960 -0.837 0.000 0.295 15 G HA3 0.366 3.110 3.960 -2.028 0.000 0.295 15 G C -2.422 171.611 174.900 -1.444 0.000 1.456 15 G CA -0.210 43.988 45.100 -1.502 0.000 1.050 15 G HN 0.343 7.808 8.290 -1.376 0.000 0.525 16 F N 2.806 122.577 119.950 -0.297 0.000 2.426 16 F HA 0.840 5.560 4.527 -0.033 -0.213 0.348 16 F C 0.047 175.921 175.800 0.123 0.000 1.124 16 F CA -1.571 56.400 58.000 -0.049 0.000 1.008 16 F CB 2.153 41.129 39.000 -0.040 0.000 1.139 16 F HN 0.355 8.561 8.300 -0.157 0.000 0.452 17 S N 3.119 119.040 115.700 0.369 0.000 2.661 17 S HA 0.224 4.822 4.470 0.212 0.000 0.285 17 S C -1.464 173.227 174.600 0.152 0.000 1.138 17 S CA -1.130 57.222 58.200 0.254 0.000 0.855 17 S CB 2.787 66.135 63.200 0.247 0.000 1.136 17 S HN -0.032 8.506 8.310 0.381 0.000 0.484 18 D N -0.173 120.279 120.400 0.086 0.000 2.860 18 D HA -0.290 4.368 4.640 0.029 0.000 0.229 18 D C -1.489 174.831 176.300 0.033 0.000 1.169 18 D CA 1.251 55.276 54.000 0.041 0.000 0.737 18 D CB -0.381 40.429 40.800 0.018 0.000 1.080 18 D HN 0.318 8.737 8.370 0.081 0.000 0.424 19 V N -2.525 117.420 119.914 0.052 0.000 2.872 19 V HA -0.287 3.840 4.120 0.011 0.000 0.307 19 V C -1.329 174.754 176.094 -0.017 0.000 1.072 19 V CA 1.082 63.394 62.300 0.020 0.000 1.148 19 V CB 0.932 32.772 31.823 0.028 0.000 0.954 19 V HN -0.565 7.638 8.190 0.079 0.034 0.490 20 S N 1.106 116.764 115.700 -0.069 0.000 2.810 20 S HA 0.273 4.707 4.470 -0.059 0.000 0.315 20 S C 0.534 175.066 174.600 -0.113 0.000 1.138 20 S CA -2.604 55.521 58.200 -0.126 0.000 0.889 20 S CB 2.114 65.163 63.200 -0.252 0.000 1.236 20 S HN 0.383 8.543 8.310 -0.083 0.101 0.548 21 H N -1.331 117.726 119.070 -0.022 0.000 2.551 21 H HA 0.073 4.804 4.556 -0.011 -0.181 0.266 21 H C -1.219 174.092 175.328 -0.027 0.000 0.964 21 H CA 0.995 57.034 56.048 -0.015 0.000 1.180 21 H CB 0.490 30.250 29.762 -0.003 0.000 1.408 21 H HN 0.463 8.398 8.280 -0.575 0.000 0.563 22 D N -5.099 115.125 120.400 -0.292 0.000 2.556 22 D HA 0.083 4.891 4.640 -0.067 -0.207 0.237 22 D C -1.830 174.352 176.300 -0.196 0.000 1.296 22 D CA -0.467 53.432 54.000 -0.168 0.000 0.807 22 D CB 0.196 40.913 40.800 -0.139 0.000 1.084 22 D HN -0.373 7.628 8.370 -0.526 0.054 0.510 23 A N -2.457 120.229 122.820 -0.222 0.000 2.566 23 A HA 0.350 4.618 4.320 -0.244 -0.095 0.290 23 A C -2.921 174.557 177.584 -0.176 0.000 1.071 23 A CA -0.131 51.782 52.037 -0.207 0.000 0.658 23 A CB 3.331 22.232 19.000 -0.165 0.000 1.285 23 A HN -0.655 7.252 8.150 -0.225 0.107 0.427 24 A N -1.745 120.985 122.820 -0.150 0.000 2.512 24 A HA 0.281 4.584 4.320 -0.028 0.000 0.294 24 A C -2.463 175.135 177.584 0.024 0.000 1.054 24 A CA 0.378 52.380 52.037 -0.058 0.000 0.756 24 A CB 3.084 22.031 19.000 -0.089 0.000 1.293 24 A HN -0.082 7.964 8.150 -0.174 0.000 0.395 25 R N 4.653 125.213 120.500 0.100 0.000 2.234 25 R HA 0.125 4.519 4.340 0.091 0.000 0.324 25 R C -1.615 174.829 176.300 0.241 0.000 1.054 25 R CA -0.242 55.941 56.100 0.139 0.000 0.912 25 R CB 1.523 31.892 30.300 0.115 0.000 1.030 25 R HN 0.052 8.381 8.270 0.098 0.000 0.455 26 V N 6.782 126.820 119.914 0.206 0.000 2.378 26 V HA 0.663 4.840 4.120 -0.141 -0.142 0.288 26 V C -2.478 173.723 176.094 0.179 0.000 1.016 26 V CA -2.231 60.131 62.300 0.103 0.000 0.840 26 V CB 2.292 34.231 31.823 0.193 0.000 0.994 26 V HN 0.324 8.622 8.190 0.179 0.000 0.431 27 F N 5.697 125.587 119.950 -0.100 0.000 2.577 27 F HA 0.665 4.897 4.527 -0.617 -0.075 0.318 27 F C -2.465 173.300 175.800 -0.058 0.000 1.065 27 F CA -2.814 55.022 58.000 -0.275 0.000 0.929 27 F CB 3.013 41.794 39.000 -0.364 0.000 1.237 27 F HN 0.577 8.498 8.300 -0.632 0.000 0.468 28 W N -3.380 117.907 121.300 -0.022 0.000 2.967 28 W HA 0.599 5.068 4.660 -0.318 0.000 0.342 28 W C -1.166 175.405 176.519 0.086 0.000 1.162 28 W CA -2.223 55.063 57.345 -0.099 0.000 1.085 28 W CB 1.937 31.347 29.460 -0.083 0.000 1.460 28 W HN -0.107 7.463 8.180 -1.015 0.000 0.584 29 E N -0.923 119.452 120.200 0.292 0.000 2.403 29 E HA 0.138 4.585 4.350 0.161 0.000 0.188 29 E C 0.219 176.950 176.600 0.219 0.000 1.056 29 E CA -1.007 55.528 56.400 0.226 0.000 0.892 29 E CB 0.351 30.216 29.700 0.275 0.000 1.049 29 E HN 0.244 8.808 8.360 0.341 0.000 0.465 30 G N -1.911 107.110 108.800 0.368 0.000 2.850 30 G HA2 -0.257 4.059 3.960 0.593 0.000 0.686 30 G HA3 -0.257 3.837 3.960 0.222 0.000 0.686 30 G C -1.136 173.935 174.900 0.285 0.000 1.164 30 G CA -0.338 44.989 45.100 0.378 0.000 0.826 30 G HN -0.228 8.286 8.290 0.540 0.101 0.586 31 A N 3.067 126.044 122.820 0.260 0.000 2.366 31 A HA 0.150 4.558 4.320 0.147 0.000 0.249 31 A C -0.545 177.098 177.584 0.098 0.000 1.084 31 A CA -1.582 50.553 52.037 0.163 0.000 0.794 31 A CB -0.012 19.101 19.000 0.187 0.000 1.034 31 A HN 0.124 8.463 8.150 0.317 0.000 0.491 32 P HA -0.052 4.384 4.420 0.027 0.000 0.239 32 P C -1.453 175.828 177.300 -0.032 0.000 1.184 32 P CA 0.716 63.824 63.100 0.013 0.000 0.760 32 P CB -0.038 31.663 31.700 0.002 0.000 0.884 33 R N -1.745 118.714 120.500 -0.069 0.000 2.795 33 R HA 0.393 4.674 4.340 -0.099 0.000 0.275 33 R C -2.912 173.334 176.300 -0.089 0.000 0.981 33 R CA -3.093 52.919 56.100 -0.145 0.000 0.917 33 R CB 1.222 31.315 30.300 -0.345 0.000 1.202 33 R HN -0.557 7.604 8.270 -0.036 0.087 0.469 34 P HA 0.115 4.568 4.420 0.056 0.000 0.271 34 P C -1.573 175.772 177.300 0.075 0.000 1.216 34 P CA -0.188 62.923 63.100 0.019 0.000 0.776 34 P CB 0.643 32.349 31.700 0.009 0.000 0.881 35 V N 0.788 120.799 119.914 0.162 0.000 3.074 35 V HA 0.291 4.608 4.120 0.330 0.000 0.314 35 V C -0.097 176.085 176.094 0.146 0.000 1.117 35 V CA -3.027 59.422 62.300 0.249 0.000 1.014 35 V CB 3.680 35.687 31.823 0.306 0.000 1.057 35 V HN -0.130 8.143 8.190 0.138 0.000 0.438 36 R N 4.600 125.174 120.500 0.124 0.000 2.146 36 R HA 0.055 4.440 4.340 0.075 0.000 0.206 36 R C -0.507 175.832 176.300 0.064 0.000 1.049 36 R CA 1.401 57.549 56.100 0.079 0.000 1.029 36 R CB 1.077 31.415 30.300 0.064 0.000 0.949 36 R HN 0.004 8.360 8.270 0.144 0.000 0.471 37 L N -1.491 119.762 121.223 0.050 0.000 2.409 37 L HA 0.434 4.804 4.340 0.051 0.000 0.255 37 L C -2.509 174.366 176.870 0.009 0.000 1.027 37 L CA -0.535 54.325 54.840 0.033 0.000 0.834 37 L CB 4.846 46.914 42.059 0.016 0.000 1.426 37 L HN -0.797 7.462 8.230 0.048 0.000 0.411 38 V N 0.522 120.446 119.914 0.016 0.000 2.569 38 V HA 0.328 4.535 4.120 -0.082 -0.137 0.301 38 V C -2.399 173.683 176.094 -0.020 0.000 1.044 38 V CA -1.054 61.233 62.300 -0.021 0.000 0.874 38 V CB 2.842 34.684 31.823 0.031 0.000 1.002 38 V HN 0.754 8.967 8.190 0.038 0.000 0.424 39 R N 7.597 128.059 120.500 -0.063 0.000 2.272 39 R HA 0.654 5.178 4.340 -0.003 -0.185 0.323 39 R C -0.986 175.282 176.300 -0.054 0.000 1.002 39 R CA -1.785 54.291 56.100 -0.039 0.000 0.900 39 R CB 2.060 32.332 30.300 -0.047 0.000 1.151 39 R HN 0.917 9.124 8.270 -0.105 0.000 0.507 40 V N 8.232 128.142 119.914 -0.007 0.000 2.546 40 V HA 0.174 4.411 4.120 -0.056 -0.151 0.284 40 V C -0.729 175.404 176.094 0.064 0.000 1.050 40 V CA -0.677 61.632 62.300 0.015 0.000 0.981 40 V CB 0.830 32.701 31.823 0.079 0.000 0.990 40 V HN 0.343 8.552 8.190 0.032 0.000 0.474 41 T N 4.258 118.835 114.554 0.038 0.000 2.840 41 T HA 0.552 4.961 4.350 -0.130 -0.137 0.287 41 T C -1.047 173.676 174.700 0.039 0.000 0.991 41 T CA -1.830 60.246 62.100 -0.039 0.000 0.964 41 T CB 1.913 70.728 68.868 -0.089 0.000 0.954 41 T HN 0.239 8.490 8.240 0.019 0.000 0.438 42 Y N 2.681 122.980 120.300 -0.001 0.000 2.429 42 Y HA 0.909 5.706 4.550 0.041 -0.222 0.342 42 Y C -2.512 173.385 175.900 -0.005 0.000 1.004 42 Y CA -3.582 54.536 58.100 0.029 0.000 1.075 42 Y CB 2.576 41.071 38.460 0.057 0.000 1.214 42 Y HN -0.084 7.773 8.280 -0.705 0.000 0.455 43 V N 0.990 120.963 119.914 0.098 0.000 2.888 43 V HA 0.565 4.785 4.120 -0.140 -0.184 0.309 43 V C -1.984 173.977 176.094 -0.221 0.000 1.114 43 V CA -3.005 59.249 62.300 -0.077 0.000 0.940 43 V CB 3.813 35.571 31.823 -0.108 0.000 1.021 43 V HN 0.109 8.396 8.190 0.162 0.000 0.426 44 S N 5.407 120.822 115.700 -0.475 0.000 2.528 44 S HA 0.261 4.160 4.470 -1.205 -0.152 0.277 44 S C 0.528 174.912 174.600 -0.360 0.000 1.297 44 S CA -0.351 57.378 58.200 -0.785 0.000 1.052 44 S CB 0.833 63.571 63.200 -0.769 0.000 0.917 44 S HN 0.444 8.453 8.310 -0.333 0.102 0.492 45 S N 7.520 123.039 115.700 -0.302 0.000 2.586 45 S HA -0.243 4.147 4.470 -0.133 0.000 0.256 45 S C -0.380 174.144 174.600 -0.127 0.000 1.392 45 S CA 2.683 60.785 58.200 -0.163 0.000 0.983 45 S CB 0.458 63.584 63.200 -0.124 0.000 0.897 45 S HN -0.032 8.054 8.310 -0.374 0.000 0.566 46 E N -2.661 117.488 120.200 -0.084 0.000 2.365 46 E HA -0.320 4.001 4.350 -0.050 0.000 0.237 46 E C -0.640 175.923 176.600 -0.061 0.000 1.238 46 E CA 1.158 57.521 56.400 -0.061 0.000 0.718 46 E CB -1.330 28.339 29.700 -0.052 0.000 1.218 46 E HN 0.462 8.777 8.360 -0.074 0.000 0.387 47 G N -4.305 104.452 108.800 -0.072 0.000 2.349 47 G HA2 -0.326 3.591 3.960 -0.070 0.000 0.223 47 G HA3 -0.326 3.606 3.960 -0.046 0.000 0.223 47 G C -1.229 173.636 174.900 -0.058 0.000 0.736 47 G CA 0.381 45.443 45.100 -0.062 0.000 1.073 47 G HN -0.272 7.948 8.290 -0.080 0.023 0.308 48 G N 2.021 110.775 108.800 -0.077 0.000 3.137 48 G HA2 0.102 4.058 3.960 -0.007 0.000 0.196 48 G HA3 0.102 4.023 3.960 -0.066 0.000 0.196 48 G C -1.707 173.205 174.900 0.021 0.000 1.135 48 G CA -0.346 44.732 45.100 -0.037 0.000 0.803 48 G HN -0.536 7.690 8.290 -0.107 0.000 0.619 49 H N 1.246 120.316 119.070 -0.000 0.000 2.928 49 H HA -0.014 4.580 4.556 0.062 0.000 0.338 49 H C -1.319 174.079 175.328 0.117 0.000 1.047 49 H CA -0.025 56.081 56.048 0.096 0.000 1.435 49 H CB 0.427 30.324 29.762 0.226 0.000 1.428 49 H HN 0.177 8.550 8.280 0.156 0.000 0.590 50 S N 3.674 119.294 115.700 -0.134 0.000 2.569 50 S HA 0.946 5.315 4.470 -0.472 -0.182 0.280 50 S C -1.521 172.853 174.600 -0.378 0.000 1.111 50 S CA -1.399 56.594 58.200 -0.346 0.000 0.887 50 S CB 3.898 66.985 63.200 -0.189 0.000 1.095 50 S HN 0.143 8.583 8.310 0.216 0.000 0.476 51 G N -0.439 107.860 108.800 -0.835 0.000 2.870 51 G HA2 0.387 4.164 3.960 -0.306 0.000 0.299 51 G HA3 0.387 3.777 3.960 -0.950 0.000 0.299 51 G C -2.786 171.669 174.900 -0.742 0.000 1.324 51 G CA -0.283 44.349 45.100 -0.781 0.000 0.808 51 G HN 0.600 8.252 8.290 -1.063 0.000 0.535 52 Q N -0.583 119.007 119.800 -0.350 0.000 2.443 52 Q HA 0.421 4.911 4.340 -0.128 -0.226 0.241 52 Q C -2.028 174.008 176.000 0.059 0.000 0.880 52 Q CA -0.304 55.427 55.803 -0.119 0.000 0.974 52 Q CB 2.772 31.449 28.738 -0.101 0.000 1.482 52 Q HN 0.320 8.485 8.270 -0.176 0.000 0.448 53 T N 5.444 120.087 114.554 0.149 0.000 2.940 53 T HA 0.309 4.732 4.350 0.123 0.000 0.288 53 T C -1.397 173.359 174.700 0.093 0.000 1.033 53 T CA -1.665 60.523 62.100 0.146 0.000 1.033 53 T CB 2.668 71.655 68.868 0.199 0.000 1.079 53 T HN 0.702 9.046 8.240 0.173 0.000 0.496 54 E N 3.322 123.570 120.200 0.079 0.000 2.212 54 E HA 0.656 5.205 4.350 0.052 -0.168 0.268 54 E C -1.607 175.041 176.600 0.080 0.000 0.902 54 E CA -1.454 54.983 56.400 0.062 0.000 0.779 54 E CB 2.962 32.688 29.700 0.043 0.000 1.172 54 E HN 0.201 8.610 8.360 0.082 0.000 0.409 55 A N 2.862 125.735 122.820 0.088 0.000 2.572 55 A HA 0.536 4.913 4.320 0.094 0.000 0.295 55 A C -3.311 174.337 177.584 0.106 0.000 1.072 55 A CA -2.593 49.512 52.037 0.113 0.000 0.691 55 A CB 2.460 21.570 19.000 0.183 0.000 1.291 55 A HN 0.946 9.040 8.150 0.071 0.099 0.404 56 P HA 0.052 4.517 4.420 0.075 0.000 0.271 56 P C 0.976 178.350 177.300 0.124 0.000 1.216 56 P CA -0.423 62.731 63.100 0.090 0.000 0.776 56 P CB 0.775 32.516 31.700 0.069 0.000 0.881 57 G N 1.519 110.387 108.800 0.113 0.000 2.516 57 G HA2 -0.407 3.653 3.960 0.167 0.000 0.221 57 G HA3 -0.407 3.825 3.960 0.127 -0.195 0.221 57 G C -0.100 174.894 174.900 0.158 0.000 1.107 57 G CA 1.924 47.110 45.100 0.144 0.000 0.747 57 G HN 0.152 8.496 8.290 0.090 0.000 0.567 58 N N -1.532 117.238 118.700 0.115 0.000 2.376 58 N HA -0.086 4.708 4.740 0.090 0.000 0.177 58 N C -0.615 174.940 175.510 0.075 0.000 1.024 58 N CA 0.401 53.502 53.050 0.086 0.000 0.893 58 N CB -0.231 38.286 38.487 0.051 0.000 0.980 58 N HN -0.182 8.192 8.380 0.098 0.065 0.439 59 A N 1.476 124.355 122.820 0.099 0.000 2.484 59 A HA -0.109 4.202 4.320 -0.015 0.000 0.268 59 A C -0.448 177.147 177.584 0.019 0.000 1.114 59 A CA 0.918 52.989 52.037 0.057 0.000 0.780 59 A CB 0.184 19.247 19.000 0.106 0.000 1.061 59 A HN -0.099 7.992 8.150 0.120 0.131 0.505 60 T N -2.170 112.208 114.554 -0.293 0.000 3.145 60 T HA -0.034 3.672 4.350 -1.074 0.000 0.255 60 T C -1.270 172.603 174.700 -1.380 0.000 1.039 60 T CA -0.731 60.845 62.100 -0.873 0.000 0.928 60 T CB -0.065 68.487 68.868 -0.526 0.000 1.029 60 T HN 0.103 8.204 8.240 -0.230 0.000 0.554 61 S N -2.355 112.832 115.700 -0.856 0.000 2.543 61 S HA 0.375 4.540 4.470 -0.740 -0.139 0.273 61 S C -2.091 172.423 174.600 -0.144 0.000 1.152 61 S CA -0.919 56.958 58.200 -0.538 0.000 0.910 61 S CB 2.867 65.890 63.200 -0.295 0.000 1.105 61 S HN -0.746 7.194 8.310 -0.485 0.079 0.465 62 A N 3.784 126.640 122.820 0.060 0.000 2.517 62 A HA 0.425 4.793 4.320 0.080 0.000 0.297 62 A C -2.406 175.249 177.584 0.118 0.000 1.050 62 A CA -0.399 51.724 52.037 0.144 0.000 0.694 62 A CB 3.422 22.588 19.000 0.277 0.000 1.277 62 A HN 0.639 8.846 8.150 0.095 0.000 0.400 63 M N 1.607 121.241 119.600 0.056 0.000 2.283 63 M HA 0.211 4.705 4.480 0.022 0.000 0.314 63 M C -0.231 176.037 176.300 -0.053 0.000 1.153 63 M CA 0.174 55.479 55.300 0.007 0.000 1.084 63 M CB 1.257 33.849 32.600 -0.015 0.000 1.468 63 M HN 0.221 8.540 8.290 0.048 0.000 0.474 64 L N -2.005 119.121 121.223 -0.163 0.000 2.327 64 L HA 0.368 4.484 4.340 -0.372 0.000 0.258 64 L C -1.047 175.600 176.870 -0.372 0.000 1.024 64 L CA -0.799 53.791 54.840 -0.418 0.000 0.825 64 L CB 3.692 45.320 42.059 -0.717 0.000 1.386 64 L HN -0.227 7.924 8.230 -0.133 0.000 0.417 65 G N -2.090 106.467 108.800 -0.405 0.000 2.361 65 G HA2 -0.126 3.832 3.960 -0.147 0.000 0.331 65 G HA3 -0.126 3.746 3.960 -0.146 0.000 0.331 65 G C -3.006 171.925 174.900 0.052 0.000 1.324 65 G CA -0.475 44.536 45.100 -0.148 0.000 0.984 65 G HN 0.007 7.922 8.290 -0.624 0.000 0.586 66 P HA 0.203 4.749 4.420 -0.066 -0.165 0.271 66 P C -1.055 176.244 177.300 -0.002 0.000 1.226 66 P CA -0.371 62.712 63.100 -0.028 0.000 0.765 66 P CB 0.430 32.102 31.700 -0.045 0.000 0.835 67 L N 3.284 124.445 121.223 -0.103 0.000 2.544 67 L HA 0.354 4.678 4.340 -0.026 0.000 0.256 67 L C 0.508 177.355 176.870 -0.039 0.000 1.097 67 L CA -1.829 52.883 54.840 -0.213 0.000 0.812 67 L CB 1.229 42.910 42.059 -0.630 0.000 1.440 67 L HN 0.287 8.299 8.230 -0.147 0.129 0.496 68 S N -1.710 114.044 115.700 0.090 0.000 2.745 68 S HA 0.092 4.658 4.470 0.159 0.000 0.292 68 S C -0.973 173.732 174.600 0.174 0.000 1.127 68 S CA -1.760 56.579 58.200 0.232 0.000 1.007 68 S CB 0.853 64.291 63.200 0.398 0.000 1.165 68 S HN 0.156 8.426 8.310 -0.067 0.000 0.544 69 S N -0.108 115.690 115.700 0.163 0.000 2.593 69 S HA 0.226 4.967 4.470 0.144 -0.185 0.297 69 S C 0.201 174.868 174.600 0.111 0.000 1.112 69 S CA -0.851 57.431 58.200 0.137 0.000 1.043 69 S CB 2.291 65.559 63.200 0.114 0.000 1.054 69 S HN 0.246 8.647 8.310 0.152 0.000 0.516 70 S N 0.967 116.720 115.700 0.087 0.000 3.420 70 S HA -0.395 4.205 4.470 0.051 -0.099 0.367 70 S C -1.246 173.394 174.600 0.067 0.000 1.063 70 S CA 1.965 60.201 58.200 0.061 0.000 1.073 70 S CB -0.930 62.294 63.200 0.040 0.000 0.905 70 S HN 0.537 8.767 8.310 0.090 0.134 0.485 71 T N 2.045 116.666 114.554 0.112 0.000 2.848 71 T HA 0.249 4.625 4.350 0.044 0.000 0.285 71 T C -1.208 173.574 174.700 0.136 0.000 0.995 71 T CA -0.711 61.453 62.100 0.107 0.000 0.970 71 T CB 3.023 71.980 68.868 0.148 0.000 0.976 71 T HN -0.438 7.854 8.240 0.141 0.033 0.441 72 T N 8.628 123.193 114.554 0.018 0.000 2.884 72 T HA 0.048 4.588 4.350 0.036 -0.168 0.298 72 T C -1.150 173.513 174.700 -0.062 0.000 0.998 72 T CA 2.036 64.136 62.100 -0.001 0.000 1.124 72 T CB 0.627 69.467 68.868 -0.047 0.000 0.931 72 T HN 0.560 8.787 8.240 -0.022 0.000 0.531 73 Y N 7.316 127.567 120.300 -0.082 0.000 2.338 73 Y HA 0.297 4.971 4.550 -0.025 -0.139 0.333 73 Y C -0.281 175.585 175.900 -0.057 0.000 0.968 73 Y CA -1.050 57.019 58.100 -0.052 0.000 1.123 73 Y CB 3.225 41.662 38.460 -0.039 0.000 1.165 73 Y HN 0.741 8.977 8.280 0.102 0.106 0.452 74 T N 7.553 122.142 114.554 0.058 0.000 2.776 74 T HA 0.044 4.420 4.350 0.043 0.000 0.292 74 T C -0.359 174.416 174.700 0.125 0.000 0.921 74 T CA 0.633 62.767 62.100 0.056 0.000 1.038 74 T CB -1.090 67.781 68.868 0.005 0.000 0.910 74 T HN 0.926 9.152 8.240 -0.023 0.000 0.536 75 V N 8.527 128.541 119.914 0.166 0.000 2.465 75 V HA -0.005 4.377 4.120 0.233 -0.122 0.279 75 V C -1.389 174.781 176.094 0.126 0.000 1.045 75 V CA -0.191 62.235 62.300 0.210 0.000 0.938 75 V CB 1.024 33.042 31.823 0.324 0.000 0.986 75 V HN 0.990 9.179 8.190 0.154 0.094 0.467 76 R N 6.820 127.361 120.500 0.068 0.000 2.472 76 R HA 0.468 5.050 4.340 -0.023 -0.255 0.294 76 R C -0.696 175.556 176.300 -0.080 0.000 1.243 76 R CA -1.323 54.768 56.100 -0.015 0.000 1.023 76 R CB 2.093 32.379 30.300 -0.023 0.000 1.157 76 R HN 0.486 8.814 8.270 0.097 0.000 0.530 77 V N 7.630 127.437 119.914 -0.177 0.000 2.381 77 V HA 0.018 3.985 4.120 -0.255 0.000 0.257 77 V C -1.241 174.664 176.094 -0.315 0.000 1.057 77 V CA 0.264 62.363 62.300 -0.334 0.000 1.013 77 V CB -0.765 30.624 31.823 -0.723 0.000 1.069 77 V HN 0.259 8.346 8.190 -0.172 0.000 0.484 78 T N 11.168 125.583 114.554 -0.232 0.000 2.727 78 T HA 0.359 4.792 4.350 -0.231 -0.222 0.298 78 T C -0.615 173.928 174.700 -0.263 0.000 0.942 78 T CA 0.804 62.770 62.100 -0.224 0.000 0.997 78 T CB 0.335 69.106 68.868 -0.162 0.000 0.917 78 T HN 0.053 8.183 8.240 -0.184 0.000 0.487 79 C N 9.123 128.216 119.300 -0.344 0.000 2.168 79 C HA 0.204 4.519 4.460 -0.242 0.000 0.333 79 C C -1.151 173.471 174.990 -0.613 0.000 1.106 79 C CA -0.994 57.800 59.018 -0.375 0.000 1.574 79 C CB -0.953 26.622 27.740 -0.275 0.000 2.055 79 C HN 0.410 8.428 8.230 -0.355 0.000 0.473 80 L N 6.899 127.915 121.223 -0.347 0.000 2.515 80 L HA 0.007 4.121 4.340 -0.376 0.000 0.281 80 L C -0.816 175.946 176.870 -0.181 0.000 1.131 80 L CA -0.635 54.031 54.840 -0.290 0.000 0.905 80 L CB -1.238 40.742 42.059 -0.133 0.000 1.246 80 L HN 0.461 8.559 8.230 -0.220 0.000 0.463 81 Y N 5.280 125.575 120.300 -0.008 0.000 2.397 81 Y HA 0.026 4.579 4.550 0.004 0.000 0.335 81 Y C -1.117 174.784 175.900 0.002 0.000 1.213 81 Y CA -2.832 55.268 58.100 -0.001 0.000 1.391 81 Y CB -0.629 37.830 38.460 -0.002 0.000 1.293 81 Y HN -0.438 7.490 8.280 -0.586 0.000 0.557 82 P HA -0.090 4.373 4.420 0.071 0.000 0.264 82 P C -0.462 176.885 177.300 0.080 0.000 1.537 82 P CA 0.134 63.291 63.100 0.094 0.000 1.189 82 P CB -1.531 30.214 31.700 0.074 0.000 1.687 83 G N 5.268 114.111 108.800 0.071 0.000 2.370 83 G HA2 -0.304 3.684 3.960 0.046 0.000 0.295 83 G HA3 -0.304 3.681 3.960 0.041 0.000 0.295 83 G C -0.254 174.686 174.900 0.065 0.000 1.045 83 G CA 0.170 45.303 45.100 0.055 0.000 1.199 83 G HN -0.026 8.304 8.290 0.067 0.000 0.513 84 G N -1.100 107.761 108.800 0.101 0.000 4.918 84 G HA2 -0.073 3.927 3.960 0.066 0.000 0.220 84 G HA3 -0.073 3.937 3.960 0.083 0.000 0.220 84 G C -0.969 174.045 174.900 0.189 0.000 2.090 84 G CA 0.089 45.252 45.100 0.105 0.000 0.632 84 G HN -0.261 8.098 8.290 0.115 0.000 0.234 85 G N -0.043 108.842 108.800 0.141 0.000 2.692 85 G HA2 -0.367 3.634 3.960 0.069 0.000 0.248 85 G HA3 -0.367 3.686 3.960 0.154 0.000 0.248 85 G C -2.282 172.709 174.900 0.152 0.000 1.340 85 G CA -0.087 45.096 45.100 0.139 0.000 0.896 85 G HN -0.343 8.002 8.290 0.091 0.000 0.570 86 S N -1.841 113.881 115.700 0.037 0.000 2.567 86 S HA 0.297 4.256 4.470 -1.006 -0.092 0.270 86 S C -1.446 173.042 174.600 -0.187 0.000 1.152 86 S CA -0.662 57.331 58.200 -0.345 0.000 0.835 86 S CB 3.804 66.813 63.200 -0.319 0.000 1.115 86 S HN -0.018 8.335 8.310 0.071 0.000 0.459 87 S N 1.805 117.303 115.700 -0.337 0.000 2.689 87 S HA 0.300 4.753 4.470 -0.027 0.000 0.306 87 S C -1.545 172.960 174.600 -0.159 0.000 1.104 87 S CA -0.260 57.881 58.200 -0.098 0.000 0.973 87 S CB 2.318 65.564 63.200 0.077 0.000 1.121 87 S HN -0.041 7.806 8.310 -0.772 0.000 0.523 88 T N 2.668 117.160 114.554 -0.102 0.000 3.186 88 T HA 0.221 4.660 4.350 -0.163 -0.187 0.320 88 T C -1.063 173.579 174.700 -0.096 0.000 0.955 88 T CA -0.139 61.890 62.100 -0.118 0.000 1.030 88 T CB 0.799 69.613 68.868 -0.090 0.000 1.013 88 T HN 0.231 8.436 8.240 -0.059 0.000 0.454 89 L N 8.876 130.015 121.223 -0.140 0.000 2.342 89 L HA 0.193 4.493 4.340 -0.068 0.000 0.285 89 L C -0.654 176.172 176.870 -0.074 0.000 1.095 89 L CA -0.478 54.294 54.840 -0.113 0.000 0.843 89 L CB 0.287 42.239 42.059 -0.179 0.000 1.201 89 L HN 0.371 8.478 8.230 -0.205 0.000 0.445 90 T N 2.645 117.184 114.554 -0.025 0.000 2.869 90 T HA 0.350 4.877 4.350 0.018 -0.166 0.295 90 T C -0.206 174.531 174.700 0.063 0.000 0.987 90 T CA -1.279 60.831 62.100 0.016 0.000 1.109 90 T CB 0.984 69.861 68.868 0.015 0.000 0.932 90 T HN -0.194 8.033 8.240 -0.022 0.000 0.518 91 G N 3.441 112.327 108.800 0.142 0.000 2.684 91 G HA2 0.327 4.420 3.960 0.222 0.000 0.289 91 G HA3 0.327 4.538 3.960 0.418 0.000 0.289 91 G C -2.671 172.401 174.900 0.286 0.000 1.416 91 G CA 0.023 45.301 45.100 0.297 0.000 1.235 91 G HN 0.665 8.946 8.290 0.132 0.088 0.576 92 R N 4.598 125.171 120.500 0.122 0.000 2.349 92 R HA 0.432 4.894 4.340 -0.064 -0.160 0.299 92 R C -1.132 174.940 176.300 -0.379 0.000 1.027 92 R CA -0.481 55.575 56.100 -0.073 0.000 0.958 92 R CB 1.845 32.126 30.300 -0.032 0.000 1.047 92 R HN 0.144 8.504 8.270 0.151 0.000 0.468 93 V N 4.346 123.965 119.914 -0.491 0.000 2.733 93 V HA 0.282 4.056 4.120 -0.576 0.000 0.306 93 V C -2.028 173.914 176.094 -0.254 0.000 1.084 93 V CA -1.765 60.144 62.300 -0.653 0.000 0.905 93 V CB 3.492 34.515 31.823 -1.332 0.000 1.010 93 V HN 0.089 8.110 8.190 -0.282 0.000 0.424 94 T N 10.446 124.904 114.554 -0.159 0.000 2.727 94 T HA 0.185 4.667 4.350 -0.002 -0.134 0.298 94 T C -0.008 174.677 174.700 -0.024 0.000 0.942 94 T CA -0.056 62.016 62.100 -0.046 0.000 0.997 94 T CB 0.159 69.012 68.868 -0.025 0.000 0.917 94 T HN 0.351 8.485 8.240 -0.178 0.000 0.487 95 T N 5.853 120.423 114.554 0.025 0.000 2.855 95 T HA -0.221 4.171 4.350 -0.028 -0.059 0.314 95 T C -0.221 174.507 174.700 0.047 0.000 1.077 95 T CA 0.535 62.645 62.100 0.018 0.000 1.095 95 T CB 0.966 69.857 68.868 0.038 0.000 0.987 95 T HN 0.074 8.368 8.240 0.090 0.000 0.546 96 K N 0.650 121.087 120.400 0.062 0.000 2.120 96 K HA -0.022 4.336 4.320 0.064 0.000 0.245 96 K C 0.526 177.204 176.600 0.130 0.000 1.024 96 K CA -0.167 56.177 56.287 0.095 0.000 0.906 96 K CB 0.696 33.268 32.500 0.120 0.000 1.051 96 K HN 0.292 8.437 8.250 0.040 0.129 0.491 97 K N -0.651 119.796 120.400 0.079 0.000 2.270 97 K HA -0.167 4.176 4.320 0.039 0.000 0.276 97 K C -1.183 175.373 176.600 -0.074 0.000 1.023 97 K CA -0.300 56.001 56.287 0.024 0.000 0.955 97 K CB 0.615 33.112 32.500 -0.004 0.000 0.975 97 K HN 0.287 8.575 8.250 0.063 0.000 0.471 98 A N 2.914 125.657 122.820 -0.130 0.000 2.303 98 A HA 0.229 3.962 4.320 -0.978 0.000 0.317 98 A C -1.743 175.678 177.584 -0.273 0.000 1.149 98 A CA -2.802 49.008 52.037 -0.379 0.000 0.822 98 A CB -0.257 18.658 19.000 -0.142 0.000 1.131 98 A HN -0.057 8.066 8.150 -0.045 0.000 0.493 99 P HA 0.101 4.440 4.420 -0.135 0.000 0.271 99 P C -0.580 176.661 177.300 -0.099 0.000 1.216 99 P CA -0.387 62.611 63.100 -0.170 0.000 0.771 99 P CB 0.411 32.018 31.700 -0.155 0.000 0.864 100 S N 4.582 120.244 115.700 -0.064 0.000 2.571 100 S HA -0.137 4.312 4.470 -0.036 0.000 0.298 100 S C 0.011 174.592 174.600 -0.032 0.000 1.280 100 S CA -0.655 57.521 58.200 -0.040 0.000 1.052 100 S CB -0.290 62.892 63.200 -0.029 0.000 0.799 100 S HN 0.081 8.354 8.310 -0.063 0.000 0.501 101 P HA -0.022 4.390 4.420 -0.013 0.000 0.230 101 P C -0.596 176.698 177.300 -0.011 0.000 1.158 101 P CA 0.400 63.492 63.100 -0.013 0.000 0.769 101 P CB 0.323 32.019 31.700 -0.008 0.000 0.807 102 S N 0.160 115.853 115.700 -0.012 0.000 2.498 102 S HA -0.096 4.370 4.470 -0.007 0.000 0.281 102 S C -0.269 174.325 174.600 -0.009 0.000 1.265 102 S CA 0.694 58.888 58.200 -0.009 0.000 1.071 102 S CB 0.260 63.454 63.200 -0.010 0.000 0.894 102 S HN -0.390 7.842 8.310 -0.015 0.069 0.491 103 S N 5.474 121.171 115.700 -0.006 0.000 2.454 103 S HA 0.240 4.706 4.470 -0.006 0.000 0.306 103 S C -0.273 174.325 174.600 -0.004 0.000 1.100 103 S CA -0.728 57.469 58.200 -0.005 0.000 1.087 103 S CB 1.373 64.571 63.200 -0.003 0.000 1.019 103 S HN 0.054 8.361 8.310 -0.005 0.000 0.480 104 G N 4.010 112.808 108.800 -0.004 0.000 3.262 104 G HA2 0.373 4.331 3.960 -0.003 0.000 0.229 104 G HA3 0.373 4.331 3.960 -0.004 0.000 0.229 104 G C -2.394 172.504 174.900 -0.002 0.000 1.280 104 G CA -0.652 44.446 45.100 -0.003 0.000 0.951 104 G HN 0.193 8.480 8.290 -0.004 0.000 0.589 105 P HA 0.198 4.617 4.420 -0.001 0.000 0.275 105 P C -0.832 176.467 177.300 -0.001 0.000 1.270 105 P CA -0.276 62.823 63.100 -0.001 0.000 0.791 105 P CB 1.173 32.872 31.700 -0.001 0.000 1.089 106 S N -2.432 113.267 115.700 -0.001 0.000 2.672 106 S HA 0.190 4.660 4.470 -0.001 0.000 0.271 106 S C -1.367 173.233 174.600 -0.000 0.000 1.171 106 S CA -0.472 57.727 58.200 -0.000 0.000 0.817 106 S CB 1.207 64.407 63.200 0.000 0.000 1.150 106 S HN -0.137 8.173 8.310 -0.000 0.000 0.478 107 S N 0.990 116.690 115.700 0.000 0.000 2.549 107 S HA 0.323 4.793 4.470 0.000 0.000 0.280 107 S C 0.252 174.852 174.600 0.001 0.000 1.109 107 S CA -0.071 58.129 58.200 0.000 0.000 0.905 107 S CB 0.883 64.083 63.200 0.000 0.000 1.081 107 S HN 0.075 8.385 8.310 0.000 0.000 0.477 108 G N 0.000 108.800 108.800 0.001 0.000 5.446 108 G HA2 0.000 nan 3.960 nan 0.000 0.244 108 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 108 G CA 0.000 45.100 45.100 0.001 0.000 0.502 108 G HN 0.000 8.290 8.290 0.000 0.000 0.925