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 2crl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAS DSGNQGTLCT LEFAVQMTCQ SCVDAVRKSL QGVAGVQDVE DATA SEQUENCE VHLEDQMVLV HTTLPSQEVQ ALLEGTGRQA VLKGMGSGQL QNSGPSSG 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -0.368 115.332 115.700 0.000 0.000 2.556 2 S HA 0.508 4.978 4.470 0.000 0.000 0.280 2 S C -1.461 173.139 174.600 0.000 0.000 1.141 2 S CA -0.250 57.950 58.200 0.000 0.000 0.883 2 S CB 1.897 65.098 63.200 0.000 0.000 1.103 2 S HN 0.473 8.783 8.310 0.000 0.000 0.453 3 S N 0.507 116.207 115.700 0.000 0.000 2.607 3 S HA 0.779 5.249 4.470 0.000 0.000 0.273 3 S C -1.683 172.918 174.600 0.000 0.000 1.148 3 S CA -0.303 57.897 58.200 0.000 0.000 0.833 3 S CB 2.423 65.624 63.200 0.000 0.000 1.130 3 S HN 0.411 8.721 8.310 0.000 0.000 0.470 4 G N 1.274 110.074 108.800 0.000 0.000 2.455 4 G HA2 0.522 4.482 3.960 0.000 0.000 0.298 4 G HA3 0.522 4.482 3.960 0.000 0.000 0.298 4 G C -2.091 172.809 174.900 0.000 0.000 1.349 4 G CA -0.170 44.930 45.100 0.000 0.000 1.220 4 G HN 0.321 8.611 8.290 0.000 0.000 0.598 5 S N 0.439 116.139 115.700 0.000 0.000 2.615 5 S HA 0.773 5.243 4.470 0.000 0.000 0.269 5 S C -1.192 173.408 174.600 0.000 0.000 1.161 5 S CA -0.372 57.828 58.200 0.000 0.000 0.817 5 S CB 1.900 65.100 63.200 0.000 0.000 1.131 5 S HN 0.424 8.734 8.310 0.000 0.000 0.467 6 S N 0.136 115.836 115.700 0.000 0.000 2.587 6 S HA 0.676 5.146 4.470 0.001 0.000 0.269 6 S C -2.154 172.446 174.600 0.001 0.000 1.154 6 S CA -0.629 57.571 58.200 0.001 0.000 0.824 6 S CB 1.235 64.435 63.200 0.001 0.000 1.118 6 S HN 0.394 8.704 8.310 0.000 0.000 0.462 7 G N 1.775 110.575 108.800 0.001 0.000 3.846 7 G HA2 0.271 4.231 3.960 0.001 0.000 0.281 7 G HA3 0.271 4.231 3.960 0.001 0.000 0.281 7 G C -1.802 173.098 174.900 0.001 0.000 1.384 7 G CA 0.105 45.206 45.100 0.001 0.000 0.641 7 G HN 0.072 8.363 8.290 0.001 0.000 0.458 8 M N 1.867 121.468 119.600 0.001 0.000 2.528 8 M HA 0.225 4.705 4.480 0.001 0.000 0.321 8 M C -0.791 175.509 176.300 0.001 0.000 1.153 8 M CA -0.271 55.030 55.300 0.001 0.000 0.951 8 M CB 1.908 34.509 32.600 0.001 0.000 1.705 8 M HN -0.219 8.071 8.290 0.001 0.000 0.451 9 A N 3.398 126.219 122.820 0.001 0.000 2.357 9 A HA 0.341 4.661 4.320 0.001 0.000 0.295 9 A C -0.194 177.391 177.584 0.001 0.000 1.121 9 A CA -0.747 51.291 52.037 0.001 0.000 0.742 9 A CB 0.689 19.690 19.000 0.001 0.000 1.181 9 A HN 0.232 8.382 8.150 0.001 0.000 0.454 10 S N 2.478 118.179 115.700 0.001 0.000 2.599 10 S HA -0.239 4.231 4.470 0.001 0.000 0.303 10 S C -0.434 174.166 174.600 0.001 0.000 1.267 10 S CA 0.464 58.665 58.200 0.001 0.000 1.055 10 S CB 0.648 63.849 63.200 0.001 0.000 0.790 10 S HN 0.060 8.371 8.310 0.001 0.000 0.500 11 D N 2.846 123.247 120.400 0.002 0.000 2.456 11 D HA 0.055 4.696 4.640 0.002 0.000 0.219 11 D C -0.985 175.316 176.300 0.002 0.000 1.126 11 D CA -0.112 53.889 54.000 0.002 0.000 0.890 11 D CB 0.294 41.095 40.800 0.002 0.000 1.025 11 D HN 0.106 8.477 8.370 0.001 0.000 0.511 12 S N 5.777 121.478 115.700 0.002 0.000 2.750 12 S HA 0.297 4.768 4.470 0.002 0.000 0.276 12 S C -0.722 173.879 174.600 0.002 0.000 1.165 12 S CA -0.093 58.108 58.200 0.002 0.000 1.047 12 S CB 1.130 64.332 63.200 0.002 0.000 1.056 12 S HN -0.178 8.134 8.310 0.002 0.000 0.481 13 G N 2.753 111.554 108.800 0.003 0.000 2.618 13 G HA2 0.052 4.014 3.960 0.003 0.000 0.280 13 G HA3 0.052 4.014 3.960 0.003 0.000 0.280 13 G C -1.478 173.424 174.900 0.003 0.000 1.458 13 G CA 0.176 45.278 45.100 0.003 0.000 1.224 13 G HN -0.010 8.282 8.290 0.003 0.000 0.576 14 N N 1.987 120.689 118.700 0.004 0.000 2.417 14 N HA 0.116 4.859 4.740 0.004 0.000 0.274 14 N C -0.624 174.889 175.510 0.005 0.000 0.987 14 N CA -0.137 52.915 53.050 0.004 0.000 0.912 14 N CB 1.746 40.235 38.487 0.004 0.000 1.177 14 N HN 0.133 8.515 8.380 0.003 0.000 0.490 15 Q N 1.634 121.438 119.800 0.005 0.000 2.397 15 Q HA 0.263 4.606 4.340 0.005 0.000 0.260 15 Q C -0.646 175.359 176.000 0.007 0.000 1.002 15 Q CA 0.088 55.895 55.803 0.006 0.000 0.716 15 Q CB 1.250 29.991 28.738 0.006 0.000 1.258 15 Q HN 0.380 8.654 8.270 0.006 0.000 0.477 16 G N 1.805 110.609 108.800 0.008 0.000 2.659 16 G HA2 0.178 4.144 3.960 0.011 0.000 0.291 16 G HA3 0.178 4.144 3.960 0.010 0.000 0.291 16 G C -1.907 172.999 174.900 0.009 0.000 1.379 16 G CA 1.176 46.282 45.100 0.010 0.000 1.254 16 G HN 0.010 8.304 8.290 0.007 0.000 0.590 17 T N 2.237 116.798 114.554 0.011 0.000 3.435 17 T HA 0.046 4.402 4.350 0.011 0.000 0.344 17 T C -1.757 172.950 174.700 0.013 0.000 1.211 17 T CA 0.394 62.500 62.100 0.010 0.000 1.104 17 T CB 1.247 70.117 68.868 0.005 0.000 1.196 17 T HN 0.108 8.356 8.240 0.012 0.000 0.471 18 L N 7.271 128.504 121.223 0.017 0.000 2.281 18 L HA 0.394 4.750 4.340 0.027 0.000 0.285 18 L C -1.403 175.471 176.870 0.008 0.000 1.074 18 L CA -0.244 54.611 54.840 0.024 0.000 0.817 18 L CB 0.616 42.700 42.059 0.042 0.000 1.168 18 L HN 0.261 8.502 8.230 0.017 0.000 0.434 19 C N 7.261 126.555 119.300 -0.011 0.000 2.971 19 C HA 0.313 4.738 4.460 -0.058 0.000 0.310 19 C C -1.868 173.042 174.990 -0.134 0.000 1.285 19 C CA -2.113 56.870 59.018 -0.058 0.000 1.593 19 C CB 4.195 31.905 27.740 -0.050 0.000 2.076 19 C HN 0.561 8.792 8.230 0.002 0.000 0.472 20 T N 3.184 117.597 114.554 -0.235 0.000 2.799 20 T HA 0.070 4.096 4.350 -0.541 0.000 0.286 20 T C -1.121 173.434 174.700 -0.241 0.000 0.973 20 T CA 0.030 61.883 62.100 -0.411 0.000 1.035 20 T CB 0.262 68.796 68.868 -0.557 0.000 0.932 20 T HN -0.026 8.103 8.240 -0.185 0.000 0.469 21 L N 5.840 126.949 121.223 -0.191 0.000 2.343 21 L HA 0.429 4.729 4.340 -0.280 -0.129 0.278 21 L C -1.147 175.563 176.870 -0.267 0.000 0.996 21 L CA -1.194 53.508 54.840 -0.231 0.000 0.831 21 L CB 2.035 44.031 42.059 -0.105 0.000 1.232 21 L HN 0.133 8.155 8.230 -0.164 0.110 0.413 22 E N 3.245 123.221 120.200 -0.372 0.000 2.130 22 E HA 0.151 4.448 4.350 -0.089 0.000 0.284 22 E C -1.520 174.828 176.600 -0.419 0.000 1.018 22 E CA -0.446 55.804 56.400 -0.250 0.000 0.817 22 E CB 1.442 31.048 29.700 -0.156 0.000 1.078 22 E HN 0.671 8.799 8.360 -0.386 0.000 0.396 23 F N 4.513 124.478 119.950 0.025 0.000 2.493 23 F HA 0.496 5.207 4.527 0.014 -0.176 0.329 23 F C -1.173 174.644 175.800 0.027 0.000 1.126 23 F CA -1.821 56.191 58.000 0.021 0.000 0.937 23 F CB 3.658 42.670 39.000 0.020 0.000 1.146 23 F HN 0.812 9.076 8.300 0.140 0.120 0.442 24 A N 4.698 127.642 122.820 0.207 0.000 2.527 24 A HA 0.332 4.832 4.320 0.114 -0.111 0.313 24 A C -1.437 176.217 177.584 0.117 0.000 1.410 24 A CA -0.888 51.225 52.037 0.127 0.000 1.060 24 A CB 0.063 19.111 19.000 0.080 0.000 1.137 24 A HN 1.055 9.228 8.150 0.215 0.106 0.542 25 V N 4.754 124.730 119.914 0.103 0.000 2.407 25 V HA 0.190 4.542 4.120 0.057 -0.198 0.278 25 V C -0.499 175.624 176.094 0.049 0.000 1.037 25 V CA -1.862 60.477 62.300 0.065 0.000 0.900 25 V CB 0.821 32.675 31.823 0.052 0.000 0.983 25 V HN -0.355 7.903 8.190 0.114 0.000 0.459 26 Q N 7.892 127.713 119.800 0.035 0.000 2.324 26 Q HA -0.114 4.245 4.340 0.032 0.000 0.257 26 Q C -1.221 174.792 176.000 0.022 0.000 1.080 26 Q CA -0.075 55.745 55.803 0.028 0.000 0.907 26 Q CB 0.017 28.768 28.738 0.022 0.000 1.274 26 Q HN 0.109 8.398 8.270 0.032 0.000 0.434 27 M N 4.691 124.305 119.600 0.024 0.000 2.654 27 M HA 0.169 4.658 4.480 0.014 0.000 0.310 27 M C -0.236 176.073 176.300 0.016 0.000 1.211 27 M CA 0.029 55.340 55.300 0.019 0.000 0.947 27 M CB 2.463 35.076 32.600 0.021 0.000 1.647 27 M HN 0.009 8.464 8.290 0.029 -0.148 0.481 28 T N -1.877 112.684 114.554 0.012 0.000 3.280 28 T HA 0.189 4.546 4.350 0.012 0.000 0.256 28 T C -0.684 174.021 174.700 0.009 0.000 0.995 28 T CA 0.124 62.230 62.100 0.010 0.000 1.144 28 T CB 0.834 69.707 68.868 0.007 0.000 1.140 28 T HN 0.313 8.559 8.240 0.010 0.000 0.423 29 C N 0.974 120.278 119.300 0.006 0.000 2.973 29 C HA 0.522 4.985 4.460 0.006 0.000 0.329 29 C C 1.137 176.129 174.990 0.004 0.000 1.327 29 C CA -2.701 56.320 59.018 0.005 0.000 1.632 29 C CB 3.137 30.879 27.740 0.003 0.000 2.098 29 C HN -0.785 7.448 8.230 0.006 0.000 0.469 30 Q N 1.691 121.493 119.800 0.002 0.000 2.082 30 Q HA -0.386 3.954 4.340 -0.001 0.000 0.211 30 Q C 1.757 177.756 176.000 -0.002 0.000 1.002 30 Q CA 3.319 59.122 55.803 -0.000 0.000 0.868 30 Q CB -0.266 28.471 28.738 -0.002 0.000 0.931 30 Q HN 0.578 8.850 8.270 0.002 0.000 0.414 31 S N -0.747 114.952 115.700 -0.002 0.000 2.412 31 S HA -0.399 4.069 4.470 -0.004 0.000 0.246 31 S C 1.827 176.425 174.600 -0.003 0.000 1.073 31 S CA 2.962 61.160 58.200 -0.003 0.000 1.186 31 S CB -0.454 62.745 63.200 -0.002 0.000 1.084 31 S HN 0.061 8.371 8.310 -0.001 0.000 0.434 32 C N 0.266 119.566 119.300 -0.001 0.000 2.391 32 C HA -0.375 4.083 4.460 -0.002 0.000 0.276 32 C C 1.879 176.868 174.990 -0.001 0.000 1.217 32 C CA 5.257 64.274 59.018 -0.000 0.000 1.766 32 C CB -0.352 27.390 27.740 0.003 0.000 2.046 32 C HN 0.059 8.289 8.230 0.000 0.000 0.475 33 V N -0.096 119.817 119.914 -0.001 0.000 2.515 33 V HA -0.342 3.777 4.120 -0.002 0.000 0.250 33 V C 1.905 177.994 176.094 -0.008 0.000 1.058 33 V CA 2.677 64.975 62.300 -0.004 0.000 1.064 33 V CB -0.880 30.939 31.823 -0.006 0.000 0.675 33 V HN -0.071 8.016 8.190 0.000 0.103 0.461 34 D N 0.328 120.723 120.400 -0.008 0.000 2.149 34 D HA -0.255 4.378 4.640 -0.011 0.000 0.201 34 D C 1.846 178.141 176.300 -0.009 0.000 0.972 34 D CA 3.636 57.631 54.000 -0.009 0.000 0.835 34 D CB -0.403 40.392 40.800 -0.008 0.000 0.966 34 D HN 0.136 8.368 8.370 -0.006 0.134 0.476 35 A N 0.050 122.865 122.820 -0.008 0.000 1.874 35 A HA -0.107 4.207 4.320 -0.010 0.000 0.214 35 A C 1.929 179.507 177.584 -0.011 0.000 1.189 35 A CA 3.195 55.226 52.037 -0.010 0.000 0.615 35 A CB -0.375 18.620 19.000 -0.009 0.000 0.830 35 A HN 0.315 8.377 8.150 -0.007 0.084 0.443 36 V N -1.021 118.888 119.914 -0.009 0.000 2.332 36 V HA -0.495 3.615 4.120 -0.016 0.000 0.248 36 V C 2.027 178.116 176.094 -0.007 0.000 1.055 36 V CA 4.859 67.153 62.300 -0.009 0.000 1.038 36 V CB -0.287 31.536 31.823 -0.001 0.000 0.651 36 V HN 0.060 8.245 8.190 -0.007 0.000 0.450 37 R N -2.375 118.121 120.500 -0.007 0.000 2.066 37 R HA -0.360 3.978 4.340 -0.003 0.000 0.232 37 R C 2.564 178.859 176.300 -0.008 0.000 1.131 37 R CA 3.451 59.547 56.100 -0.008 0.000 0.955 37 R CB -0.225 30.066 30.300 -0.014 0.000 0.851 37 R HN -0.698 7.566 8.270 -0.008 0.000 0.432 38 K N 0.437 120.831 120.400 -0.010 0.000 2.063 38 K HA -0.279 4.036 4.320 -0.009 0.000 0.208 38 K C 2.905 179.499 176.600 -0.010 0.000 1.048 38 K CA 3.039 59.320 56.287 -0.009 0.000 0.928 38 K CB -0.220 32.274 32.500 -0.010 0.000 0.713 38 K HN -0.477 7.767 8.250 -0.010 0.000 0.442 39 S N -0.833 114.859 115.700 -0.013 0.000 2.441 39 S HA -0.205 4.255 4.470 -0.017 0.000 0.242 39 S C 0.779 175.371 174.600 -0.014 0.000 1.018 39 S CA 2.996 61.185 58.200 -0.017 0.000 0.988 39 S CB 0.025 63.210 63.200 -0.026 0.000 0.778 39 S HN 0.274 8.576 8.310 -0.013 0.000 0.498 40 L N -2.893 118.326 121.223 -0.007 0.000 3.333 40 L HA 0.280 4.620 4.340 0.001 0.000 0.299 40 L C -1.806 175.067 176.870 0.005 0.000 1.256 40 L CA -1.612 53.229 54.840 0.002 0.000 1.037 40 L CB 0.715 42.782 42.059 0.013 0.000 1.423 40 L HN -0.616 7.435 8.230 -0.006 0.175 0.605 41 Q N 2.000 121.799 119.800 -0.001 0.000 2.323 41 Q HA -0.074 4.264 4.340 -0.003 0.000 0.257 41 Q C 0.783 176.782 176.000 -0.002 0.000 1.022 41 Q CA 0.199 56.000 55.803 -0.003 0.000 0.919 41 Q CB 0.025 28.759 28.738 -0.007 0.000 1.220 41 Q HN -0.238 7.866 8.270 -0.004 0.163 0.427 42 G N 5.729 114.529 108.800 -0.001 0.000 2.395 42 G HA2 -0.345 3.616 3.960 0.001 0.000 0.300 42 G HA3 -0.345 3.614 3.960 -0.003 0.000 0.300 42 G C -0.911 173.990 174.900 0.002 0.000 0.998 42 G CA 0.603 45.703 45.100 -0.000 0.000 1.046 42 G HN 0.321 8.610 8.290 -0.002 0.000 0.513 43 V N 0.581 120.498 119.914 0.005 0.000 2.483 43 V HA 0.024 4.146 4.120 0.002 0.000 0.295 43 V C -0.215 175.884 176.094 0.009 0.000 1.035 43 V CA -1.149 61.154 62.300 0.005 0.000 0.896 43 V CB 2.049 33.874 31.823 0.003 0.000 0.986 43 V HN -0.815 7.379 8.190 0.008 0.000 0.447 44 A N 6.241 129.065 122.820 0.007 0.000 2.600 44 A HA -0.289 4.037 4.320 0.009 0.000 0.253 44 A C 1.292 178.884 177.584 0.013 0.000 0.997 44 A CA 1.926 53.968 52.037 0.009 0.000 0.820 44 A CB -0.335 18.669 19.000 0.006 0.000 0.888 44 A HN 0.440 8.592 8.150 0.004 0.000 0.508 45 G N 4.603 113.413 108.800 0.017 0.000 3.079 45 G HA2 -0.308 3.666 3.960 0.023 0.000 0.214 45 G HA3 -0.308 3.666 3.960 0.023 0.000 0.214 45 G C -0.391 174.528 174.900 0.033 0.000 1.335 45 G CA 0.358 45.472 45.100 0.023 0.000 0.822 45 G HN 0.191 8.490 8.290 0.015 0.000 0.545 46 V N 5.152 125.086 119.914 0.034 0.000 2.617 46 V HA -0.340 3.818 4.120 0.063 0.000 0.304 46 V C -0.632 175.486 176.094 0.040 0.000 1.040 46 V CA 1.583 63.910 62.300 0.046 0.000 1.149 46 V CB -0.028 31.819 31.823 0.040 0.000 0.914 46 V HN -0.341 7.796 8.190 0.027 0.069 0.487 47 Q N 6.852 126.686 119.800 0.056 0.000 2.402 47 Q HA 0.122 4.476 4.340 0.023 0.000 0.231 47 Q C -0.309 175.697 176.000 0.010 0.000 0.888 47 Q CA 0.485 56.310 55.803 0.037 0.000 0.938 47 Q CB 2.155 30.924 28.738 0.052 0.000 1.086 47 Q HN 0.571 8.891 8.270 0.084 0.000 0.543 48 D N -2.725 117.690 120.400 0.024 0.000 2.648 48 D HA 0.178 4.784 4.640 -0.055 0.000 0.244 48 D C -2.768 173.541 176.300 0.014 0.000 1.244 48 D CA -0.096 53.869 54.000 -0.059 0.000 0.772 48 D CB 4.231 44.870 40.800 -0.268 0.000 1.379 48 D HN -0.620 7.802 8.370 0.087 0.000 0.428 49 V N 1.029 120.935 119.914 -0.014 0.000 2.697 49 V HA 0.134 4.455 4.120 0.142 -0.115 0.300 49 V C -1.755 174.345 176.094 0.009 0.000 1.115 49 V CA -0.759 61.573 62.300 0.053 0.000 0.912 49 V CB 3.269 35.122 31.823 0.049 0.000 1.024 49 V HN 0.184 8.338 8.190 -0.060 0.000 0.431 50 E N 7.468 127.698 120.200 0.049 0.000 2.171 50 E HA 0.221 4.517 4.350 -0.090 0.000 0.271 50 E C -2.011 174.563 176.600 -0.044 0.000 0.916 50 E CA -2.304 54.079 56.400 -0.028 0.000 0.774 50 E CB 2.080 31.799 29.700 0.031 0.000 1.128 50 E HN -0.071 8.264 8.360 0.133 0.105 0.403 51 V N 4.320 124.135 119.914 -0.166 0.000 2.407 51 V HA 0.179 4.411 4.120 -0.006 -0.116 0.291 51 V C -0.730 175.222 176.094 -0.237 0.000 1.018 51 V CA -0.805 61.428 62.300 -0.110 0.000 0.842 51 V CB 1.330 33.121 31.823 -0.052 0.000 0.996 51 V HN 0.400 8.458 8.190 -0.220 0.000 0.426 52 H N 8.864 127.954 119.070 0.034 0.000 2.595 52 H HA 0.324 4.893 4.556 0.021 0.000 0.313 52 H C -1.037 174.305 175.328 0.023 0.000 1.023 52 H CA -0.903 55.160 56.048 0.026 0.000 1.218 52 H CB 1.108 30.886 29.762 0.026 0.000 1.403 52 H HN 0.622 8.874 8.280 0.136 0.110 0.477 53 L N 5.973 127.257 121.223 0.101 0.000 2.395 53 L HA -0.042 4.335 4.340 0.062 0.000 0.218 53 L C 1.383 178.295 176.870 0.070 0.000 1.130 53 L CA 1.783 56.663 54.840 0.068 0.000 0.826 53 L CB 0.506 42.588 42.059 0.038 0.000 0.941 53 L HN 0.788 9.060 8.230 0.071 0.000 0.451 54 E N -0.724 119.531 120.200 0.091 0.000 2.072 54 E HA -0.244 4.134 4.350 0.046 0.000 0.191 54 E C 0.041 176.669 176.600 0.047 0.000 0.985 54 E CA 2.776 59.213 56.400 0.062 0.000 0.801 54 E CB -0.144 29.595 29.700 0.064 0.000 0.750 54 E HN 0.258 8.657 8.360 0.129 0.039 0.452 55 D N -4.100 116.335 120.400 0.059 0.000 2.593 55 D HA 0.198 4.851 4.640 0.022 0.000 0.241 55 D C -1.789 174.543 176.300 0.053 0.000 1.257 55 D CA -0.303 53.717 54.000 0.034 0.000 0.828 55 D CB -0.414 40.382 40.800 -0.006 0.000 1.049 55 D HN -0.202 8.228 8.370 0.100 0.000 0.490 56 Q N -4.276 115.564 119.800 0.067 0.000 2.378 56 Q HA -0.497 3.914 4.340 0.067 -0.031 0.296 56 Q C -1.099 174.951 176.000 0.083 0.000 1.209 56 Q CA 1.208 57.051 55.803 0.066 0.000 0.910 56 Q CB -2.383 26.384 28.738 0.047 0.000 1.240 56 Q HN -0.516 7.609 8.270 0.068 0.186 0.499 57 M N -2.793 116.876 119.600 0.114 0.000 2.573 57 M HA 0.166 4.710 4.480 0.107 0.000 0.309 57 M C -1.533 174.865 176.300 0.164 0.000 1.202 57 M CA -1.877 53.501 55.300 0.130 0.000 0.975 57 M CB 3.102 35.770 32.600 0.112 0.000 1.600 57 M HN -0.321 8.029 8.290 0.139 0.023 0.479 58 V N 0.261 120.277 119.914 0.169 0.000 2.610 58 V HA 0.426 4.824 4.120 0.147 -0.189 0.288 58 V C -1.330 174.886 176.094 0.205 0.000 1.055 58 V CA -0.661 61.741 62.300 0.170 0.000 0.902 58 V CB 1.356 33.267 31.823 0.146 0.000 1.030 58 V HN 0.493 8.779 8.190 0.160 0.000 0.448 59 L N 7.159 128.497 121.223 0.191 0.000 2.439 59 L HA 0.706 5.321 4.340 0.138 -0.192 0.259 59 L C -0.099 176.910 176.870 0.232 0.000 1.129 59 L CA -0.319 54.635 54.840 0.189 0.000 0.803 59 L CB 1.711 43.900 42.059 0.216 0.000 1.161 59 L HN 0.906 9.155 8.230 0.188 0.094 0.462 60 V N -0.875 119.177 119.914 0.231 0.000 2.610 60 V HA 0.184 4.584 4.120 0.256 -0.126 0.288 60 V C -1.412 174.803 176.094 0.201 0.000 1.055 60 V CA 0.117 62.565 62.300 0.247 0.000 0.902 60 V CB 2.580 34.554 31.823 0.251 0.000 1.030 60 V HN 0.420 8.689 8.190 0.132 0.000 0.448 61 H N 9.130 128.233 119.070 0.056 0.000 3.008 61 H HA 0.460 5.222 4.556 0.037 -0.184 0.268 61 H C -0.860 174.491 175.328 0.038 0.000 1.323 61 H CA -0.818 55.254 56.048 0.039 0.000 1.401 61 H CB -0.259 29.520 29.762 0.028 0.000 1.556 61 H HN 0.941 9.387 8.280 0.465 0.113 0.502 62 T N 2.143 116.765 114.554 0.113 0.000 2.883 62 T HA 0.534 4.934 4.350 0.084 0.000 0.296 62 T C 0.083 174.815 174.700 0.054 0.000 1.117 62 T CA -2.519 59.630 62.100 0.083 0.000 1.006 62 T CB 2.000 70.916 68.868 0.080 0.000 1.191 62 T HN -0.346 7.938 8.240 0.074 0.000 0.508 63 T N 3.491 118.071 114.554 0.044 0.000 3.088 63 T HA 0.107 4.692 4.350 0.026 -0.219 0.259 63 T C 0.635 175.353 174.700 0.030 0.000 1.122 63 T CA 0.705 62.823 62.100 0.031 0.000 1.095 63 T CB 0.274 69.157 68.868 0.026 0.000 0.930 63 T HN 0.455 8.722 8.240 0.045 0.000 0.508 64 L N 1.240 122.486 121.223 0.038 0.000 2.418 64 L HA 0.164 4.522 4.340 0.031 0.000 0.265 64 L C -1.639 175.262 176.870 0.051 0.000 1.143 64 L CA -1.739 53.124 54.840 0.039 0.000 0.809 64 L CB -0.920 41.163 42.059 0.040 0.000 1.124 64 L HN -0.863 7.342 8.230 0.044 0.052 0.456 65 P HA 0.149 4.596 4.420 0.045 0.000 0.272 65 P C 0.575 177.938 177.300 0.105 0.000 1.240 65 P CA -1.034 62.100 63.100 0.057 0.000 0.791 65 P CB 1.045 32.770 31.700 0.042 0.000 0.978 66 S N 0.950 116.729 115.700 0.132 0.000 2.383 66 S HA -0.440 4.298 4.470 0.447 0.000 0.229 66 S C 1.677 176.432 174.600 0.260 0.000 1.030 66 S CA 4.122 62.499 58.200 0.295 0.000 1.002 66 S CB -0.426 62.893 63.200 0.199 0.000 0.829 66 S HN 0.741 9.099 8.310 0.080 0.000 0.467 67 Q N 1.074 120.954 119.800 0.134 0.000 2.226 67 Q HA -0.245 4.148 4.340 0.089 0.000 0.204 67 Q C 1.936 177.963 176.000 0.045 0.000 0.975 67 Q CA 2.490 58.342 55.803 0.081 0.000 0.866 67 Q CB -0.978 27.791 28.738 0.052 0.000 0.915 67 Q HN 0.357 8.674 8.270 0.106 0.016 0.440 68 E N 0.686 120.916 120.200 0.049 0.000 2.060 68 E HA -0.175 4.180 4.350 0.009 0.000 0.189 68 E C 2.227 178.824 176.600 -0.006 0.000 0.974 68 E CA 2.229 58.641 56.400 0.021 0.000 0.808 68 E CB 0.297 30.014 29.700 0.028 0.000 0.768 68 E HN -0.418 7.820 8.360 0.072 0.165 0.453 69 V N 0.864 120.786 119.914 0.013 0.000 2.427 69 V HA -0.527 3.562 4.120 -0.051 0.000 0.248 69 V C 1.649 177.584 176.094 -0.264 0.000 1.051 69 V CA 4.026 66.289 62.300 -0.062 0.000 1.048 69 V CB -0.170 31.688 31.823 0.057 0.000 0.666 69 V HN -0.367 7.868 8.190 0.076 0.000 0.456 70 Q N 0.030 119.644 119.800 -0.311 0.000 2.096 70 Q HA -0.440 3.366 4.340 -0.890 0.000 0.208 70 Q C 1.971 177.823 176.000 -0.248 0.000 0.993 70 Q CA 4.010 59.553 55.803 -0.434 0.000 0.862 70 Q CB -0.325 28.326 28.738 -0.145 0.000 0.915 70 Q HN 0.339 8.441 8.270 -0.099 0.109 0.416 71 A N -2.121 120.619 122.820 -0.133 0.000 1.902 71 A HA -0.253 4.019 4.320 -0.080 0.000 0.217 71 A C 2.208 179.735 177.584 -0.095 0.000 1.181 71 A CA 2.814 54.798 52.037 -0.089 0.000 0.623 71 A CB -0.808 18.162 19.000 -0.050 0.000 0.818 71 A HN -0.347 7.741 8.150 -0.100 0.002 0.443 72 L N -3.172 117.990 121.223 -0.102 0.000 2.131 72 L HA -0.373 3.931 4.340 -0.061 0.000 0.210 72 L C 2.073 178.879 176.870 -0.106 0.000 1.092 72 L CA 2.538 57.327 54.840 -0.085 0.000 0.759 72 L CB -0.287 41.731 42.059 -0.068 0.000 0.903 72 L HN -0.807 7.283 8.230 -0.105 0.077 0.435 73 L N -2.516 118.603 121.223 -0.174 0.000 2.095 73 L HA -0.261 4.002 4.340 -0.129 0.000 0.204 73 L C 2.225 179.019 176.870 -0.127 0.000 1.080 73 L CA 2.704 57.436 54.840 -0.179 0.000 0.759 73 L CB 0.296 42.158 42.059 -0.327 0.000 0.914 73 L HN 0.042 8.018 8.230 -0.229 0.117 0.439 74 E N -0.313 119.811 120.200 -0.127 0.000 2.268 74 E HA -0.121 4.413 4.350 -0.072 -0.228 0.195 74 E C 3.345 179.911 176.600 -0.056 0.000 0.995 74 E CA 2.433 58.784 56.400 -0.081 0.000 0.836 74 E CB -0.328 29.328 29.700 -0.073 0.000 0.763 74 E HN 0.129 8.395 8.360 -0.158 0.000 0.491 75 G N -1.754 107.011 108.800 -0.058 0.000 2.470 75 G HA2 -0.165 3.774 3.960 -0.034 0.000 0.220 75 G HA3 -0.165 3.771 3.960 -0.040 0.000 0.220 75 G C 0.713 175.593 174.900 -0.033 0.000 1.121 75 G CA 1.599 46.675 45.100 -0.041 0.000 0.766 75 G HN -0.244 7.863 8.290 -0.072 0.140 0.553 76 T N -2.840 111.691 114.554 -0.038 0.000 2.995 76 T HA -0.183 4.153 4.350 -0.024 0.000 0.269 76 T C 1.148 175.834 174.700 -0.022 0.000 1.091 76 T CA 0.517 62.600 62.100 -0.028 0.000 1.128 76 T CB 0.836 69.686 68.868 -0.030 0.000 0.891 76 T HN -0.683 7.380 8.240 -0.049 0.148 0.492 77 G N 0.899 109.685 108.800 -0.024 0.000 2.255 77 G HA2 -0.289 3.660 3.960 -0.018 0.000 0.196 77 G HA3 -0.289 3.662 3.960 -0.014 0.000 0.196 77 G C -0.691 174.200 174.900 -0.016 0.000 0.998 77 G CA -0.455 44.634 45.100 -0.018 0.000 0.656 77 G HN -0.288 7.831 8.290 -0.031 0.152 0.490 78 R N -0.359 120.130 120.500 -0.020 0.000 2.607 78 R HA 0.235 4.570 4.340 -0.008 0.000 0.261 78 R C -1.504 174.785 176.300 -0.019 0.000 1.051 78 R CA -1.388 54.703 56.100 -0.014 0.000 1.110 78 R CB 1.466 31.760 30.300 -0.010 0.000 1.158 78 R HN -0.773 7.422 8.270 -0.025 0.060 0.543 79 Q N 0.964 120.760 119.800 -0.007 0.000 2.331 79 Q HA 0.139 4.471 4.340 -0.015 0.000 0.257 79 Q C -1.372 174.632 176.000 0.006 0.000 0.957 79 Q CA -0.783 55.018 55.803 -0.003 0.000 0.923 79 Q CB 1.613 30.357 28.738 0.009 0.000 1.212 79 Q HN 0.530 8.801 8.270 0.001 0.000 0.443 80 A N 7.528 130.337 122.820 -0.018 0.000 2.252 80 A HA 0.217 4.568 4.320 0.052 0.000 0.309 80 A C -1.376 176.277 177.584 0.114 0.000 1.285 80 A CA -1.255 50.783 52.037 0.000 0.000 0.900 80 A CB 0.706 19.575 19.000 -0.217 0.000 1.157 80 A HN 0.508 8.632 8.150 -0.043 0.000 0.536 81 V N 4.996 125.032 119.914 0.202 0.000 2.398 81 V HA 0.132 4.360 4.120 0.180 0.000 0.286 81 V C -1.025 175.233 176.094 0.274 0.000 1.026 81 V CA -1.318 61.103 62.300 0.202 0.000 0.868 81 V CB 2.457 34.343 31.823 0.105 0.000 0.982 81 V HN -0.340 7.962 8.190 0.186 0.000 0.443 82 L N 8.998 130.354 121.223 0.223 0.000 2.418 82 L HA -0.003 4.301 4.340 -0.293 -0.140 0.274 82 L C -0.165 176.661 176.870 -0.075 0.000 1.135 82 L CA 0.909 55.730 54.840 -0.031 0.000 0.870 82 L CB 0.158 42.205 42.059 -0.019 0.000 1.154 82 L HN 0.507 8.868 8.230 0.219 0.000 0.462 83 K N 5.663 125.974 120.400 -0.149 0.000 2.536 83 K HA 0.256 4.539 4.320 -0.062 0.000 0.203 83 K C -0.739 175.787 176.600 -0.123 0.000 1.063 83 K CA -0.850 55.381 56.287 -0.094 0.000 1.063 83 K CB 0.785 33.254 32.500 -0.051 0.000 0.843 83 K HN 0.522 8.614 8.250 -0.264 0.000 0.521 84 G N -0.644 108.044 108.800 -0.186 0.000 1.843 84 G HA2 -0.009 3.878 3.960 -0.123 0.000 0.278 84 G HA3 -0.009 3.864 3.960 -0.146 0.000 0.278 84 G C -3.070 171.699 174.900 -0.219 0.000 1.708 84 G CA 0.658 45.659 45.100 -0.166 0.000 0.918 84 G HN -0.594 7.486 8.290 -0.250 0.059 0.661 85 M N 4.475 123.976 119.600 -0.165 0.000 2.972 85 M HA 0.373 4.728 4.480 -0.207 0.000 0.323 85 M C -1.054 175.180 176.300 -0.109 0.000 1.213 85 M CA -0.450 54.757 55.300 -0.155 0.000 0.935 85 M CB -0.145 32.386 32.600 -0.115 0.000 1.289 85 M HN 0.187 8.401 8.290 -0.126 0.000 0.525 86 G N -1.620 107.113 108.800 -0.112 0.000 2.328 86 G HA2 0.069 3.977 3.960 -0.087 0.000 0.295 86 G HA3 0.069 3.988 3.960 -0.069 0.000 0.295 86 G C -2.442 172.408 174.900 -0.083 0.000 1.413 86 G CA 0.189 45.237 45.100 -0.087 0.000 0.817 86 G HN -0.200 7.938 8.290 -0.131 0.074 0.546 87 S N -1.033 114.627 115.700 -0.066 0.000 2.618 87 S HA 0.171 4.608 4.470 -0.054 0.000 0.277 87 S C -1.050 173.529 174.600 -0.036 0.000 1.138 87 S CA -0.273 57.894 58.200 -0.054 0.000 0.844 87 S CB 1.905 65.070 63.200 -0.058 0.000 1.127 87 S HN -0.029 8.246 8.310 -0.059 0.000 0.474 88 G N 1.064 109.847 108.800 -0.027 0.000 2.476 88 G HA2 0.019 3.969 3.960 -0.016 0.000 0.309 88 G HA3 0.019 3.967 3.960 -0.020 0.000 0.309 88 G C -2.322 172.569 174.900 -0.015 0.000 1.575 88 G CA 0.009 45.097 45.100 -0.019 0.000 0.913 88 G HN -0.006 8.267 8.290 -0.028 0.000 0.623 89 Q N 3.368 123.162 119.800 -0.010 0.000 2.337 89 Q HA 0.308 4.642 4.340 -0.009 0.000 0.270 89 Q C -0.942 175.054 176.000 -0.006 0.000 1.043 89 Q CA -0.567 55.231 55.803 -0.007 0.000 0.794 89 Q CB 1.665 30.401 28.738 -0.004 0.000 1.281 89 Q HN 0.097 8.362 8.270 -0.009 0.000 0.446 90 L N 3.415 124.634 121.223 -0.007 0.000 2.298 90 L HA 0.361 4.699 4.340 -0.005 0.000 0.284 90 L C -0.088 176.779 176.870 -0.004 0.000 1.013 90 L CA -0.141 54.696 54.840 -0.006 0.000 0.824 90 L CB 0.376 42.431 42.059 -0.007 0.000 1.221 90 L HN 0.324 8.550 8.230 -0.007 0.000 0.418 91 Q N 5.283 125.081 119.800 -0.003 0.000 2.256 91 Q HA 0.079 4.418 4.340 -0.002 0.000 0.232 91 Q C -1.150 174.849 176.000 -0.002 0.000 0.965 91 Q CA -0.526 55.276 55.803 -0.002 0.000 0.908 91 Q CB 1.058 29.795 28.738 -0.001 0.000 1.209 91 Q HN 0.318 8.586 8.270 -0.003 0.000 0.489 92 N N -0.886 117.812 118.700 -0.002 0.000 2.310 92 N HA 0.214 4.953 4.740 -0.002 0.000 0.292 92 N C -1.092 174.417 175.510 -0.002 0.000 1.049 92 N CA 0.234 53.283 53.050 -0.002 0.000 0.849 92 N CB 1.681 40.166 38.487 -0.003 0.000 1.532 92 N HN 0.112 8.491 8.380 -0.002 0.000 0.479 93 S N 2.547 118.246 115.700 -0.001 0.000 2.593 93 S HA 0.246 4.716 4.470 -0.001 0.000 0.297 93 S C -0.455 174.144 174.600 -0.001 0.000 1.112 93 S CA -0.061 58.139 58.200 -0.001 0.000 1.043 93 S CB 0.843 64.042 63.200 -0.001 0.000 1.054 93 S HN 0.176 8.485 8.310 -0.002 0.000 0.516 94 G N 1.625 110.424 108.800 -0.001 0.000 2.484 94 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.685 94 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.685 94 G C -3.124 171.775 174.900 -0.001 0.000 1.294 94 G CA -0.791 44.309 45.100 -0.001 0.000 0.879 94 G HN -0.058 8.232 8.290 -0.001 0.000 0.646 95 P HA 0.187 4.607 4.420 -0.001 0.000 0.271 95 P C -1.074 176.225 177.300 -0.001 0.000 1.218 95 P CA -0.476 62.623 63.100 -0.001 0.000 0.780 95 P CB 0.911 32.611 31.700 -0.001 0.000 0.901 96 S N 1.058 116.757 115.700 -0.001 0.000 2.651 96 S HA 0.180 4.649 4.470 -0.001 0.000 0.291 96 S C 0.316 174.915 174.600 -0.001 0.000 1.141 96 S CA -0.129 58.070 58.200 -0.001 0.000 1.027 96 S CB 1.382 64.581 63.200 -0.001 0.000 1.043 96 S HN 0.012 8.321 8.310 -0.001 0.000 0.530 97 S N 1.965 117.664 115.700 -0.001 0.000 2.416 97 S HA 0.089 4.558 4.470 -0.001 0.000 0.287 97 S C -0.418 174.182 174.600 -0.001 0.000 1.139 97 S CA -0.095 58.104 58.200 -0.001 0.000 1.058 97 S CB 0.382 63.581 63.200 -0.001 0.000 0.967 97 S HN 0.221 8.530 8.310 -0.001 0.000 0.495 98 G N 0.000 108.799 108.800 -0.001 0.000 5.446 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 98 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 98 G HN 0.000 8.289 8.290 -0.001 0.000 0.925