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 2da6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRNR FKWGPASQQI LYQAYDRQKN PSKEEREALV EECNRAECLQ DATA SEQUENCE RGVSPSKAHG LGSNLVTEVR VYNWFANRRK EEAFRQKLAM DAYSSNSGPS DATA SEQUENCE SG 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 3.949 3.960 -0.019 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 2 S N 0.767 116.459 115.700 -0.013 0.000 2.437 2 S HA -0.068 4.398 4.470 -0.006 0.000 0.304 2 S C 0.291 174.884 174.600 -0.011 0.000 1.167 2 S CA 0.462 58.656 58.200 -0.010 0.000 1.106 2 S CB 0.174 63.369 63.200 -0.009 0.000 1.099 2 S HN 0.026 8.327 8.310 -0.014 0.000 0.524 3 S N 4.047 119.742 115.700 -0.008 0.000 3.549 3 S HA -0.357 4.108 4.470 -0.010 0.000 0.366 3 S C -1.719 172.865 174.600 -0.026 0.000 1.012 3 S CA 1.183 59.376 58.200 -0.012 0.000 1.141 3 S CB -0.946 62.251 63.200 -0.005 0.000 0.910 3 S HN 0.420 8.729 8.310 -0.003 0.000 0.471 4 G N -3.185 105.598 108.800 -0.029 0.000 2.455 4 G HA2 0.093 4.024 3.960 -0.049 0.000 0.298 4 G HA3 0.093 4.028 3.960 -0.042 0.000 0.298 4 G C -3.126 171.753 174.900 -0.035 0.000 1.349 4 G CA 0.240 45.316 45.100 -0.040 0.000 1.220 4 G HN -0.922 7.347 8.290 -0.022 0.008 0.598 5 S N 1.243 116.920 115.700 -0.037 0.000 2.552 5 S HA 0.118 4.570 4.470 -0.029 0.000 0.272 5 S C -0.732 173.850 174.600 -0.031 0.000 1.150 5 S CA -0.304 57.878 58.200 -0.030 0.000 0.849 5 S CB 2.291 65.478 63.200 -0.022 0.000 1.113 5 S HN -0.122 8.162 8.310 -0.044 0.000 0.458 6 S N 2.728 118.412 115.700 -0.026 0.000 2.457 6 S HA -0.003 4.450 4.470 -0.028 0.000 0.294 6 S C -0.466 174.124 174.600 -0.018 0.000 1.201 6 S CA 0.756 58.942 58.200 -0.023 0.000 1.112 6 S CB -0.300 62.889 63.200 -0.019 0.000 1.018 6 S HN 0.271 8.567 8.310 -0.024 0.000 0.511 7 G N 3.938 112.727 108.800 -0.018 0.000 3.705 7 G HA2 0.011 3.966 3.960 -0.008 0.000 0.237 7 G HA3 0.011 3.964 3.960 -0.010 0.000 0.237 7 G C -2.047 172.846 174.900 -0.011 0.000 3.926 7 G CA 0.102 45.195 45.100 -0.011 0.000 0.492 7 G HN -0.007 8.269 8.290 -0.023 0.000 0.257 8 R N 0.198 120.693 120.500 -0.008 0.000 2.585 8 R HA -0.104 4.229 4.340 -0.013 0.000 0.275 8 R C -1.401 174.903 176.300 0.006 0.000 1.018 8 R CA 0.738 56.836 56.100 -0.004 0.000 1.072 8 R CB 0.365 30.668 30.300 0.004 0.000 0.953 8 R HN 0.065 8.331 8.270 -0.008 0.000 0.419 9 N N 2.242 120.949 118.700 0.012 0.000 2.591 9 N HA 0.037 4.791 4.740 0.023 0.000 0.263 9 N C -1.707 173.834 175.510 0.051 0.000 1.308 9 N CA -0.810 52.257 53.050 0.027 0.000 0.837 9 N CB 1.792 40.294 38.487 0.025 0.000 1.548 9 N HN 0.044 8.428 8.380 0.006 0.000 0.493 10 R N 0.313 120.843 120.500 0.051 0.000 2.421 10 R HA 0.026 4.410 4.340 0.073 0.000 0.305 10 R C -1.042 175.317 176.300 0.098 0.000 1.039 10 R CA 0.327 56.464 56.100 0.062 0.000 1.003 10 R CB -0.024 30.294 30.300 0.030 0.000 0.959 10 R HN 0.199 8.490 8.270 0.036 0.000 0.427 11 F N 5.260 125.157 119.950 -0.088 0.000 2.588 11 F HA 0.230 4.681 4.527 -0.127 0.000 0.310 11 F C -1.894 173.796 175.800 -0.182 0.000 1.082 11 F CA -0.924 56.984 58.000 -0.154 0.000 0.929 11 F CB 3.160 42.024 39.000 -0.226 0.000 1.254 11 F HN 0.031 8.442 8.300 0.185 0.000 0.455 12 K N 6.628 126.286 120.400 -1.237 0.000 2.443 12 K HA 0.334 4.350 4.320 -0.507 0.000 0.252 12 K C -1.175 174.710 176.600 -1.191 0.000 0.933 12 K CA -1.284 54.479 56.287 -0.873 0.000 0.792 12 K CB 2.524 34.814 32.500 -0.351 0.000 1.185 12 K HN 0.217 7.648 8.250 -1.365 0.000 0.425 13 W N 1.662 122.703 121.300 -0.433 0.000 2.034 13 W HA -0.101 4.470 4.660 -0.149 0.000 0.357 13 W C 0.276 176.712 176.519 -0.138 0.000 1.326 13 W CA 0.226 57.477 57.345 -0.156 0.000 1.318 13 W CB 0.699 30.215 29.460 0.094 0.000 1.193 13 W HN 0.073 8.199 8.180 -0.090 0.000 0.620 14 G N -1.508 107.446 108.800 0.256 0.000 2.705 14 G HA2 0.184 4.180 3.960 0.060 0.000 0.299 14 G HA3 0.184 4.204 3.960 0.099 0.000 0.299 14 G C -1.393 173.579 174.900 0.120 0.000 1.315 14 G CA -1.732 43.441 45.100 0.121 0.000 1.045 14 G HN -0.071 8.475 8.290 0.426 0.000 0.517 15 P HA -0.040 4.416 4.420 0.059 0.000 0.217 15 P C 0.127 177.455 177.300 0.048 0.000 1.151 15 P CA 2.063 65.195 63.100 0.054 0.000 0.828 15 P CB 0.319 32.038 31.700 0.032 0.000 0.788 16 A N -1.914 120.935 122.820 0.049 0.000 1.871 16 A HA -0.089 4.246 4.320 0.025 0.000 0.211 16 A C 1.759 179.362 177.584 0.032 0.000 1.207 16 A CA 2.493 54.552 52.037 0.036 0.000 0.620 16 A CB -0.643 18.377 19.000 0.034 0.000 0.860 16 A HN -0.234 7.949 8.150 0.055 0.000 0.450 17 S N -0.373 115.369 115.700 0.069 0.000 2.377 17 S HA -0.520 3.973 4.470 0.040 0.000 0.224 17 S C 2.155 176.672 174.600 -0.138 0.000 1.042 17 S CA 3.811 62.047 58.200 0.060 0.000 1.086 17 S CB -0.387 62.996 63.200 0.306 0.000 0.995 17 S HN -0.006 8.363 8.310 0.098 0.000 0.428 18 Q N -0.389 119.335 119.800 -0.126 0.000 2.065 18 Q HA -0.541 3.299 4.340 -0.833 0.000 0.213 18 Q C 2.234 178.159 176.000 -0.124 0.000 1.012 18 Q CA 3.498 59.126 55.803 -0.292 0.000 0.876 18 Q CB -0.245 28.529 28.738 0.060 0.000 0.954 18 Q HN -0.648 7.654 8.270 0.053 0.000 0.413 19 Q N -2.344 117.500 119.800 0.072 0.000 2.096 19 Q HA -0.324 4.174 4.340 0.264 0.000 0.208 19 Q C 2.507 178.530 176.000 0.039 0.000 0.993 19 Q CA 2.774 58.650 55.803 0.122 0.000 0.862 19 Q CB -0.648 28.110 28.738 0.032 0.000 0.915 19 Q HN -0.287 8.014 8.270 0.051 0.000 0.416 20 I N -1.304 119.226 120.570 -0.067 0.000 2.208 20 I HA -0.475 3.677 4.170 -0.031 0.000 0.245 20 I C 1.874 177.883 176.117 -0.181 0.000 1.097 20 I CA 3.405 64.651 61.300 -0.090 0.000 1.363 20 I CB -0.471 37.480 38.000 -0.082 0.000 1.051 20 I HN -0.357 7.730 8.210 -0.068 0.082 0.413 21 L N -1.108 119.827 121.223 -0.480 0.000 2.042 21 L HA -0.492 3.585 4.340 -0.438 0.000 0.210 21 L C 2.392 178.896 176.870 -0.610 0.000 1.076 21 L CA 3.165 57.506 54.840 -0.831 0.000 0.749 21 L CB -0.959 39.842 42.059 -2.097 0.000 0.893 21 L HN -0.519 7.284 8.230 -0.550 0.097 0.432 22 Y N -1.909 118.174 120.300 -0.361 0.000 2.145 22 Y HA -0.522 4.069 4.550 0.068 0.000 0.286 22 Y C 2.604 178.521 175.900 0.028 0.000 1.145 22 Y CA 4.241 62.306 58.100 -0.059 0.000 1.148 22 Y CB -0.802 37.636 38.460 -0.037 0.000 0.981 22 Y HN -0.421 7.572 8.280 -0.342 0.082 0.507 23 Q N -2.098 117.791 119.800 0.149 0.000 2.181 23 Q HA -0.400 4.011 4.340 0.119 0.000 0.205 23 Q C 2.581 178.653 176.000 0.121 0.000 0.980 23 Q CA 3.145 59.015 55.803 0.111 0.000 0.862 23 Q CB -0.449 28.326 28.738 0.062 0.000 0.905 23 Q HN -0.115 8.227 8.270 0.120 0.000 0.429 24 A N -0.462 122.438 122.820 0.134 0.000 1.903 24 A HA -0.159 4.241 4.320 0.134 0.000 0.213 24 A C 1.165 178.935 177.584 0.310 0.000 1.185 24 A CA 2.617 54.771 52.037 0.196 0.000 0.628 24 A CB -0.256 18.875 19.000 0.219 0.000 0.830 24 A HN -0.387 7.691 8.150 0.087 0.124 0.446 25 Y N 0.689 121.111 120.300 0.204 0.000 2.242 25 Y HA -0.141 4.921 4.550 0.477 -0.226 0.291 25 Y C 1.838 177.818 175.900 0.132 0.000 1.137 25 Y CA 2.813 61.013 58.100 0.166 0.000 1.181 25 Y CB 0.279 38.632 38.460 -0.179 0.000 0.989 25 Y HN 0.391 8.672 8.280 0.301 0.179 0.527 26 D N -2.388 118.217 120.400 0.340 0.000 2.182 26 D HA -0.255 4.560 4.640 0.290 0.000 0.201 26 D C 1.423 177.802 176.300 0.131 0.000 0.986 26 D CA 2.831 56.973 54.000 0.237 0.000 0.847 26 D CB 0.169 41.077 40.800 0.181 0.000 0.942 26 D HN 0.178 8.623 8.370 0.323 0.118 0.467 27 R N -4.149 116.416 120.500 0.108 0.000 2.075 27 R HA -0.035 4.336 4.340 0.053 0.000 0.220 27 R C 0.622 176.939 176.300 0.027 0.000 1.118 27 R CA 1.003 57.139 56.100 0.061 0.000 0.986 27 R CB 1.016 31.351 30.300 0.058 0.000 0.884 27 R HN -0.869 7.364 8.270 0.139 0.120 0.439 28 Q N -0.973 118.841 119.800 0.024 0.000 2.310 28 Q HA 0.181 4.494 4.340 -0.045 0.000 0.270 28 Q C -0.575 175.352 176.000 -0.122 0.000 1.025 28 Q CA -1.255 54.530 55.803 -0.030 0.000 0.772 28 Q CB 1.706 30.435 28.738 -0.016 0.000 1.253 28 Q HN -0.033 8.282 8.270 0.076 0.000 0.450 29 K N 5.336 125.588 120.400 -0.248 0.000 2.228 29 K HA -0.158 3.397 4.320 -1.276 0.000 0.202 29 K C -0.889 175.593 176.600 -0.197 0.000 1.051 29 K CA 1.441 57.413 56.287 -0.525 0.000 0.960 29 K CB 0.173 32.472 32.500 -0.335 0.000 0.743 29 K HN 0.527 8.681 8.250 -0.160 0.000 0.458 30 N N -2.222 116.416 118.700 -0.103 0.000 2.851 30 N HA 0.273 4.982 4.740 -0.051 0.000 0.248 30 N C -2.896 172.538 175.510 -0.127 0.000 1.221 30 N CA -3.195 49.808 53.050 -0.079 0.000 0.847 30 N CB -0.664 37.792 38.487 -0.052 0.000 1.150 30 N HN -0.603 7.692 8.380 -0.106 0.021 0.507 31 P HA 0.140 4.459 4.420 -0.168 0.000 0.271 31 P C -1.253 175.933 177.300 -0.191 0.000 1.220 31 P CA -0.260 62.678 63.100 -0.270 0.000 0.768 31 P CB 0.840 32.212 31.700 -0.546 0.000 0.848 32 S N 2.465 118.096 115.700 -0.113 0.000 2.694 32 S HA 0.080 4.516 4.470 -0.058 0.000 0.278 32 S C 1.105 175.667 174.600 -0.062 0.000 1.152 32 S CA -0.515 57.645 58.200 -0.068 0.000 1.010 32 S CB 1.720 64.894 63.200 -0.043 0.000 1.104 32 S HN -0.289 7.961 8.310 -0.100 0.000 0.547 33 K N 1.466 121.845 120.400 -0.035 0.000 2.189 33 K HA -0.381 3.924 4.320 -0.025 0.000 0.207 33 K C 2.207 178.788 176.600 -0.031 0.000 1.046 33 K CA 3.167 59.438 56.287 -0.027 0.000 0.928 33 K CB -0.178 32.312 32.500 -0.017 0.000 0.720 33 K HN 0.463 8.697 8.250 -0.026 0.000 0.458 34 E N -3.396 116.784 120.200 -0.034 0.000 2.042 34 E HA -0.348 3.989 4.350 -0.021 0.000 0.189 34 E C 1.754 178.331 176.600 -0.040 0.000 0.974 34 E CA 3.318 59.700 56.400 -0.029 0.000 0.806 34 E CB -0.194 29.492 29.700 -0.023 0.000 0.769 34 E HN 0.196 8.504 8.360 -0.034 0.032 0.451 35 E N -0.223 119.942 120.200 -0.059 0.000 2.012 35 E HA -0.304 4.017 4.350 -0.048 0.000 0.197 35 E C 2.588 179.124 176.600 -0.108 0.000 1.007 35 E CA 2.745 59.099 56.400 -0.078 0.000 0.816 35 E CB -0.804 28.832 29.700 -0.107 0.000 0.762 35 E HN 0.028 8.352 8.360 -0.060 0.000 0.451 36 R N -1.704 118.700 120.500 -0.160 0.000 2.094 36 R HA -0.330 3.853 4.340 -0.261 0.000 0.239 36 R C 2.847 179.108 176.300 -0.063 0.000 1.137 36 R CA 3.134 59.134 56.100 -0.167 0.000 0.943 36 R CB -0.224 29.991 30.300 -0.143 0.000 0.850 36 R HN 0.149 8.322 8.270 -0.162 0.000 0.433 37 E N -0.551 119.626 120.200 -0.039 0.000 2.065 37 E HA -0.342 4.008 4.350 0.000 0.000 0.201 37 E C 1.891 178.489 176.600 -0.003 0.000 1.016 37 E CA 2.854 59.247 56.400 -0.011 0.000 0.818 37 E CB -0.381 29.313 29.700 -0.011 0.000 0.749 37 E HN -0.710 7.621 8.360 -0.048 0.000 0.453 38 A N -2.545 120.268 122.820 -0.011 0.000 2.148 38 A HA -0.199 4.296 4.320 0.004 -0.172 0.222 38 A C 2.351 179.939 177.584 0.006 0.000 1.161 38 A CA 2.654 54.690 52.037 -0.001 0.000 0.662 38 A CB -0.514 18.483 19.000 -0.005 0.000 0.799 38 A HN -0.217 7.920 8.150 -0.021 0.000 0.466 39 L N -5.086 116.139 121.223 0.003 0.000 2.354 39 L HA -0.107 4.236 4.340 0.005 0.000 0.212 39 L C 1.918 178.820 176.870 0.054 0.000 1.091 39 L CA 1.538 56.385 54.840 0.012 0.000 0.828 39 L CB 0.004 42.063 42.059 -0.001 0.000 0.973 39 L HN 0.087 8.100 8.230 -0.010 0.211 0.461 40 V N 0.627 120.575 119.914 0.057 0.000 2.358 40 V HA -0.541 3.654 4.120 0.125 0.000 0.246 40 V C 1.433 177.569 176.094 0.070 0.000 1.047 40 V CA 4.789 67.137 62.300 0.079 0.000 1.035 40 V CB -0.176 31.678 31.823 0.051 0.000 0.658 40 V HN 0.177 8.252 8.190 0.033 0.135 0.452 41 E N -1.873 118.356 120.200 0.047 0.000 2.060 41 E HA -0.309 4.069 4.350 0.046 0.000 0.189 41 E C 1.755 178.382 176.600 0.044 0.000 0.974 41 E CA 2.778 59.203 56.400 0.042 0.000 0.808 41 E CB -0.669 29.048 29.700 0.030 0.000 0.768 41 E HN -0.165 8.217 8.360 0.037 0.000 0.453 42 E N 0.821 121.044 120.200 0.038 0.000 2.058 42 E HA -0.259 4.108 4.350 0.029 0.000 0.194 42 E C 1.957 178.586 176.600 0.048 0.000 0.997 42 E CA 2.825 59.245 56.400 0.033 0.000 0.801 42 E CB -0.361 29.352 29.700 0.021 0.000 0.746 42 E HN -0.590 7.790 8.360 0.033 0.000 0.450 43 C N -1.811 117.532 119.300 0.071 0.000 2.491 43 C HA -0.449 4.065 4.460 0.089 0.000 0.283 43 C C 1.789 176.850 174.990 0.118 0.000 1.238 43 C CA 5.860 64.947 59.018 0.115 0.000 1.735 43 C CB -0.398 27.471 27.740 0.215 0.000 2.080 43 C HN -0.212 7.953 8.230 0.069 0.106 0.463 44 N N -0.936 117.836 118.700 0.119 0.000 2.184 44 N HA -0.371 4.431 4.740 0.104 0.000 0.190 44 N C 2.178 177.722 175.510 0.056 0.000 1.011 44 N CA 3.108 56.211 53.050 0.089 0.000 0.867 44 N CB -0.373 38.157 38.487 0.072 0.000 0.993 44 N HN -0.581 7.877 8.380 0.129 0.000 0.433 45 R N 0.210 120.740 120.500 0.050 0.000 2.061 45 R HA -0.262 4.094 4.340 0.026 0.000 0.230 45 R C 1.766 178.085 176.300 0.031 0.000 1.140 45 R CA 3.281 59.402 56.100 0.034 0.000 0.940 45 R CB 0.002 30.321 30.300 0.030 0.000 0.839 45 R HN -0.138 8.055 8.270 0.056 0.111 0.429 46 A N -1.369 121.473 122.820 0.038 0.000 1.978 46 A HA -0.292 4.043 4.320 0.025 0.000 0.220 46 A C 2.231 179.837 177.584 0.036 0.000 1.170 46 A CA 3.033 55.091 52.037 0.034 0.000 0.636 46 A CB -1.065 17.956 19.000 0.035 0.000 0.810 46 A HN 0.101 8.277 8.150 0.043 0.000 0.448 47 E N -1.934 118.296 120.200 0.049 0.000 2.077 47 E HA -0.353 4.024 4.350 0.045 0.000 0.193 47 E C 2.279 178.892 176.600 0.021 0.000 0.989 47 E CA 3.250 59.677 56.400 0.045 0.000 0.800 47 E CB -0.235 29.504 29.700 0.066 0.000 0.746 47 E HN 0.326 8.703 8.360 0.062 0.019 0.452 48 C N -1.657 117.651 119.300 0.014 0.000 2.440 48 C HA -0.299 4.155 4.460 -0.010 0.000 0.278 48 C C 1.619 176.609 174.990 0.001 0.000 1.295 48 C CA 3.833 62.849 59.018 -0.002 0.000 1.738 48 C CB -0.037 27.697 27.740 -0.010 0.000 1.987 48 C HN -0.651 7.504 8.230 0.021 0.088 0.492 49 L N -0.320 120.907 121.223 0.008 0.000 1.961 49 L HA -0.288 4.055 4.340 0.005 0.000 0.210 49 L C 2.921 179.795 176.870 0.006 0.000 1.072 49 L CA 3.150 57.995 54.840 0.007 0.000 0.749 49 L CB -0.721 41.344 42.059 0.011 0.000 0.889 49 L HN -0.360 7.878 8.230 0.013 0.000 0.432 50 Q N -0.232 119.574 119.800 0.010 0.000 2.112 50 Q HA -0.318 4.026 4.340 0.007 0.000 0.206 50 Q C 1.956 177.958 176.000 0.004 0.000 0.987 50 Q CA 2.761 58.569 55.803 0.008 0.000 0.858 50 Q CB -0.560 28.186 28.738 0.013 0.000 0.905 50 Q HN 0.054 8.332 8.270 0.014 0.000 0.420 51 R N -1.933 118.569 120.500 0.003 0.000 2.313 51 R HA -0.012 4.327 4.340 -0.003 0.000 0.199 51 R C 0.568 176.865 176.300 -0.005 0.000 0.958 51 R CA 0.070 56.168 56.100 -0.003 0.000 1.047 51 R CB -0.011 30.285 30.300 -0.006 0.000 0.955 51 R HN -0.299 7.967 8.270 0.005 0.007 0.481 52 G N -1.493 107.306 108.800 -0.003 0.000 2.347 52 G HA2 -0.431 3.570 3.960 -0.001 0.000 0.247 52 G HA3 -0.431 3.527 3.960 -0.004 0.000 0.247 52 G C -0.349 174.548 174.900 -0.006 0.000 1.037 52 G CA 0.969 46.067 45.100 -0.003 0.000 0.622 52 G HN 0.235 8.282 8.290 -0.000 0.242 0.521 53 V N -0.274 119.633 119.914 -0.011 0.000 3.625 53 V HA -0.191 3.917 4.120 -0.020 0.000 0.302 53 V C -0.629 175.455 176.094 -0.016 0.000 1.112 53 V CA -0.141 62.147 62.300 -0.020 0.000 1.173 53 V CB 0.307 32.109 31.823 -0.034 0.000 1.096 53 V HN -0.397 7.657 8.190 -0.011 0.129 0.486 54 S N -0.792 114.894 115.700 -0.023 0.000 2.541 54 S HA 0.299 4.766 4.470 -0.004 0.000 0.283 54 S C -0.400 174.190 174.600 -0.016 0.000 1.196 54 S CA -3.605 54.588 58.200 -0.012 0.000 1.062 54 S CB 0.992 64.190 63.200 -0.004 0.000 1.009 54 S HN -0.060 8.230 8.310 -0.035 0.000 0.502 55 P HA 0.053 4.475 4.420 0.003 0.000 0.239 55 P C -0.500 176.809 177.300 0.015 0.000 1.184 55 P CA 1.182 64.286 63.100 0.006 0.000 0.760 55 P CB 0.120 31.828 31.700 0.014 0.000 0.884 56 S N -3.214 112.497 115.700 0.018 0.000 2.554 56 S HA 0.065 4.567 4.470 0.053 0.000 0.226 56 S C 0.084 174.730 174.600 0.078 0.000 0.980 56 S CA 0.162 58.390 58.200 0.047 0.000 0.939 56 S CB -0.153 63.075 63.200 0.047 0.000 0.832 56 S HN -0.278 7.938 8.310 0.010 0.099 0.486 57 K N 0.073 120.461 120.400 -0.021 0.000 2.706 57 K HA 0.399 4.684 4.320 -0.057 0.000 0.203 57 K C -0.033 176.246 176.600 -0.535 0.000 1.102 57 K CA -0.844 55.290 56.287 -0.255 0.000 1.058 57 K CB 0.102 32.490 32.500 -0.187 0.000 0.779 57 K HN -0.530 7.528 8.250 -0.041 0.167 0.483 58 A N 1.903 124.605 122.820 -0.197 0.000 1.986 58 A HA -0.293 3.955 4.320 -0.120 0.000 0.220 58 A C 1.713 179.204 177.584 -0.154 0.000 1.171 58 A CA 3.015 54.975 52.037 -0.127 0.000 0.640 58 A CB -0.683 18.311 19.000 -0.011 0.000 0.811 58 A HN 0.454 8.564 8.150 -0.066 0.000 0.451 59 H N -3.606 115.475 119.070 0.018 0.000 2.501 59 H HA -0.289 4.275 4.556 0.013 0.000 0.296 59 H C 2.475 177.812 175.328 0.014 0.000 1.115 59 H CA 2.055 58.111 56.048 0.014 0.000 1.242 59 H CB -1.035 28.732 29.762 0.009 0.000 1.363 59 H HN 0.203 8.423 8.280 -0.055 0.027 0.537 60 G N -0.744 107.865 108.800 -0.319 0.000 2.403 60 G HA2 -0.266 3.703 3.960 0.015 0.000 0.216 60 G HA3 -0.266 3.577 3.960 -0.196 0.000 0.216 60 G C 0.551 175.421 174.900 -0.051 0.000 1.154 60 G CA 0.694 45.719 45.100 -0.125 0.000 0.784 60 G HN 0.060 7.745 8.290 -0.723 0.171 0.538 61 L N -0.427 120.759 121.223 -0.061 0.000 2.151 61 L HA -0.559 3.768 4.340 -0.022 0.000 0.219 61 L C 1.536 178.414 176.870 0.013 0.000 1.083 61 L CA 2.116 56.947 54.840 -0.014 0.000 0.782 61 L CB -0.430 41.636 42.059 0.011 0.000 0.891 61 L HN 0.005 8.062 8.230 -0.109 0.108 0.439 62 G N -2.733 106.082 108.800 0.026 0.000 2.698 62 G HA2 -0.593 3.391 3.960 0.040 0.000 0.337 62 G HA3 -0.593 3.385 3.960 0.029 0.000 0.337 62 G C 1.436 176.367 174.900 0.052 0.000 1.196 62 G CA 2.014 47.136 45.100 0.036 0.000 0.965 62 G HN -0.657 7.620 8.290 0.023 0.027 0.550 63 S N 5.175 120.902 115.700 0.046 0.000 2.469 63 S HA -0.165 4.510 4.470 0.087 -0.153 0.238 63 S C 0.222 174.897 174.600 0.125 0.000 0.998 63 S CA 2.500 60.742 58.200 0.070 0.000 0.957 63 S CB 0.090 63.306 63.200 0.026 0.000 0.764 63 S HN 0.110 8.437 8.310 0.028 0.000 0.514 64 N N -1.248 117.496 118.700 0.073 0.000 2.235 64 N HA 0.063 4.768 4.740 -0.058 0.000 0.209 64 N C -1.199 174.421 175.510 0.182 0.000 1.122 64 N CA -0.077 53.003 53.050 0.050 0.000 0.845 64 N CB 0.956 39.417 38.487 -0.043 0.000 1.004 64 N HN -0.194 8.045 8.380 0.044 0.167 0.499 65 L N 1.123 122.448 121.223 0.169 0.000 2.349 65 L HA 0.042 4.615 4.340 0.099 -0.174 0.275 65 L C -1.306 175.592 176.870 0.047 0.000 1.115 65 L CA -0.161 54.740 54.840 0.102 0.000 0.820 65 L CB 1.513 43.601 42.059 0.049 0.000 1.135 65 L HN -0.405 7.715 8.230 0.149 0.200 0.445 66 V N 5.469 125.409 119.914 0.044 0.000 2.567 66 V HA 0.108 4.029 4.120 -0.331 0.000 0.289 66 V C -0.898 175.171 176.094 -0.040 0.000 1.049 66 V CA 0.217 62.486 62.300 -0.052 0.000 0.969 66 V CB 1.018 32.942 31.823 0.168 0.000 0.995 66 V HN 0.341 9.010 8.190 0.090 -0.425 0.471 67 T N -2.640 111.864 114.554 -0.083 0.000 2.868 67 T HA 0.235 4.583 4.350 -0.004 0.000 0.306 67 T C 0.125 174.827 174.700 0.004 0.000 1.224 67 T CA -2.226 59.852 62.100 -0.036 0.000 1.012 67 T CB 3.348 72.176 68.868 -0.067 0.000 1.221 67 T HN -0.461 7.679 8.240 -0.167 0.000 0.499 68 E N 2.833 123.041 120.200 0.013 0.000 2.200 68 E HA -0.517 3.861 4.350 0.046 0.000 0.211 68 E C 1.395 178.038 176.600 0.072 0.000 1.048 68 E CA 4.225 60.645 56.400 0.033 0.000 0.851 68 E CB -0.010 29.692 29.700 0.004 0.000 0.747 68 E HN 0.695 9.056 8.360 0.002 0.000 0.462 69 V N -1.606 118.316 119.914 0.015 0.000 2.237 69 V HA -0.391 3.733 4.120 0.006 0.000 0.245 69 V C 2.237 178.413 176.094 0.137 0.000 1.046 69 V CA 3.742 66.055 62.300 0.023 0.000 1.007 69 V CB -0.771 31.010 31.823 -0.069 0.000 0.638 69 V HN -0.450 7.713 8.190 -0.025 0.012 0.445 70 R N -1.522 118.979 120.500 0.002 0.000 2.133 70 R HA -0.386 3.881 4.340 -0.122 0.000 0.245 70 R C 2.652 179.240 176.300 0.479 0.000 1.137 70 R CA 3.166 59.250 56.100 -0.026 0.000 0.947 70 R CB -0.774 29.221 30.300 -0.509 0.000 0.865 70 R HN -0.803 7.411 8.270 -0.093 0.000 0.437 71 V N -1.534 118.660 119.914 0.465 0.000 2.427 71 V HA -0.471 4.019 4.120 0.616 0.000 0.248 71 V C 1.663 178.059 176.094 0.504 0.000 1.051 71 V CA 4.204 66.802 62.300 0.496 0.000 1.048 71 V CB -0.519 31.443 31.823 0.232 0.000 0.666 71 V HN -0.523 7.852 8.190 0.303 -0.003 0.456 72 Y N 0.700 121.134 120.300 0.223 0.000 2.224 72 Y HA -0.448 4.182 4.550 0.133 0.000 0.289 72 Y C 1.648 177.707 175.900 0.265 0.000 1.146 72 Y CA 3.296 61.502 58.100 0.178 0.000 1.182 72 Y CB -0.177 38.334 38.460 0.084 0.000 0.983 72 Y HN -0.013 8.400 8.280 0.400 0.107 0.524 73 N N -0.510 118.505 118.700 0.526 0.000 2.135 73 N HA -0.378 4.537 4.740 0.292 0.000 0.186 73 N C 1.648 177.361 175.510 0.338 0.000 1.027 73 N CA 3.960 57.243 53.050 0.388 0.000 0.849 73 N CB -0.122 38.590 38.487 0.375 0.000 1.002 73 N HN 0.105 8.723 8.380 0.563 0.099 0.425 74 W N 1.723 123.220 121.300 0.328 0.000 2.318 74 W HA -0.419 4.366 4.660 0.208 0.000 0.313 74 W C 2.153 178.710 176.519 0.064 0.000 1.221 74 W CA 4.652 62.128 57.345 0.217 0.000 1.266 74 W CB -0.001 29.558 29.460 0.166 0.000 1.150 74 W HN -0.087 8.550 8.180 0.762 0.000 0.496 75 F N -2.788 117.368 119.950 0.343 0.000 2.171 75 F HA -0.526 4.158 4.527 0.262 0.000 0.300 75 F C 2.150 177.940 175.800 -0.017 0.000 1.090 75 F CA 4.027 62.166 58.000 0.232 0.000 1.293 75 F CB -0.467 38.701 39.000 0.281 0.000 1.013 75 F HN -0.129 8.753 8.300 0.970 0.000 0.486 76 A N -1.344 121.506 122.820 0.050 0.000 1.898 76 A HA -0.382 3.894 4.320 -0.074 0.000 0.216 76 A C 1.922 179.458 177.584 -0.080 0.000 1.181 76 A CA 3.004 54.990 52.037 -0.085 0.000 0.620 76 A CB -0.896 17.975 19.000 -0.214 0.000 0.819 76 A HN -0.301 7.793 8.150 0.086 0.108 0.442 77 N N -1.907 116.717 118.700 -0.127 0.000 2.216 77 N HA -0.249 4.439 4.740 -0.087 0.000 0.183 77 N C 2.195 177.527 175.510 -0.297 0.000 1.017 77 N CA 3.194 56.141 53.050 -0.172 0.000 0.861 77 N CB 0.306 38.690 38.487 -0.173 0.000 0.986 77 N HN -0.128 8.191 8.380 -0.101 0.000 0.428 78 R N -1.710 118.468 120.500 -0.537 0.000 2.189 78 R HA -0.236 3.848 4.340 -0.672 -0.147 0.223 78 R C 2.648 178.753 176.300 -0.324 0.000 1.092 78 R CA 2.689 58.367 56.100 -0.704 0.000 0.989 78 R CB -0.526 28.915 30.300 -1.432 0.000 0.876 78 R HN -0.071 7.839 8.270 -0.600 0.000 0.457 79 R N -2.009 118.428 120.500 -0.106 0.000 2.189 79 R HA 0.028 4.415 4.340 0.078 0.000 0.203 79 R C 2.103 178.406 176.300 0.005 0.000 1.012 79 R CA 2.186 58.305 56.100 0.033 0.000 1.015 79 R CB 0.300 30.657 30.300 0.095 0.000 0.938 79 R HN -0.587 7.466 8.270 -0.116 0.147 0.472 80 K N -0.024 120.366 120.400 -0.018 0.000 2.116 80 K HA -0.259 4.077 4.320 0.027 0.000 0.203 80 K C 2.074 178.723 176.600 0.081 0.000 1.052 80 K CA 3.327 59.629 56.287 0.025 0.000 0.952 80 K CB 0.155 32.671 32.500 0.026 0.000 0.729 80 K HN -0.327 7.782 8.250 -0.056 0.107 0.446 81 E N -1.575 118.638 120.200 0.022 0.000 2.028 81 E HA -0.321 4.116 4.350 0.145 0.000 0.190 81 E C 1.623 178.258 176.600 0.059 0.000 0.984 81 E CA 2.974 59.397 56.400 0.038 0.000 0.800 81 E CB -0.339 29.304 29.700 -0.095 0.000 0.758 81 E HN -0.030 8.295 8.360 -0.057 0.000 0.448 82 E N -1.535 118.662 120.200 -0.005 0.000 2.118 82 E HA -0.285 4.066 4.350 0.001 0.000 0.195 82 E C 1.380 178.013 176.600 0.056 0.000 0.992 82 E CA 2.153 58.560 56.400 0.011 0.000 0.804 82 E CB -0.567 29.131 29.700 -0.002 0.000 0.741 82 E HN -0.535 7.791 8.360 -0.056 0.000 0.458 83 A N -3.087 119.772 122.820 0.065 0.000 2.123 83 A HA 0.001 4.347 4.320 0.043 0.000 0.214 83 A C 1.106 178.736 177.584 0.077 0.000 1.152 83 A CA 1.083 53.152 52.037 0.054 0.000 0.728 83 A CB -0.153 18.862 19.000 0.025 0.000 0.814 83 A HN -0.462 7.704 8.150 0.056 0.017 0.464 84 F N 1.103 121.040 119.950 -0.022 0.000 2.026 84 F HA -0.476 4.043 4.527 -0.013 0.000 0.296 84 F C 1.169 176.962 175.800 -0.012 0.000 1.133 84 F CA 3.272 61.261 58.000 -0.018 0.000 1.188 84 F CB 0.019 39.004 39.000 -0.025 0.000 0.968 84 F HN -0.313 7.934 8.300 0.236 0.195 0.476 85 R N -4.692 116.031 120.500 0.372 0.000 2.244 85 R HA -0.392 4.121 4.340 0.289 0.000 0.252 85 R C 1.033 177.406 176.300 0.121 0.000 1.177 85 R CA 2.847 59.081 56.100 0.223 0.000 1.004 85 R CB -0.566 29.801 30.300 0.112 0.000 0.873 85 R HN -0.472 7.993 8.270 0.325 0.000 0.469 86 Q N -4.381 115.465 119.800 0.077 0.000 2.349 86 Q HA -0.027 4.331 4.340 0.030 0.000 0.209 86 Q C 1.178 177.166 176.000 -0.019 0.000 0.920 86 Q CA 1.754 57.572 55.803 0.026 0.000 0.901 86 Q CB 0.715 29.464 28.738 0.019 0.000 1.021 86 Q HN -0.706 7.443 8.270 0.093 0.177 0.519 87 K N 1.298 121.654 120.400 -0.073 0.000 2.097 87 K HA -0.162 4.093 4.320 -0.108 0.000 0.205 87 K C 2.416 178.912 176.600 -0.174 0.000 1.050 87 K CA 2.745 58.937 56.287 -0.159 0.000 0.938 87 K CB 0.150 32.480 32.500 -0.284 0.000 0.718 87 K HN 0.095 8.095 8.250 -0.054 0.218 0.442 88 L N -5.644 115.478 121.223 -0.169 0.000 2.551 88 L HA 0.046 4.306 4.340 -0.133 0.000 0.228 88 L C 0.757 177.624 176.870 -0.004 0.000 1.153 88 L CA 1.742 56.534 54.840 -0.080 0.000 0.851 88 L CB -1.352 40.753 42.059 0.076 0.000 0.959 88 L HN 0.001 8.146 8.230 -0.143 0.000 0.451 89 A N -3.174 119.644 122.820 -0.003 0.000 2.044 89 A HA 0.037 4.374 4.320 0.029 0.000 0.213 89 A C 0.634 178.219 177.584 0.000 0.000 1.169 89 A CA 1.284 53.330 52.037 0.014 0.000 0.724 89 A CB 0.587 19.599 19.000 0.020 0.000 0.840 89 A HN -0.528 7.407 8.150 -0.019 0.204 0.463 90 M N -3.711 115.877 119.600 -0.020 0.000 2.358 90 M HA -0.288 4.276 4.480 -0.017 -0.094 0.264 90 M C 0.643 176.931 176.300 -0.020 0.000 1.064 90 M CA 1.420 56.706 55.300 -0.024 0.000 1.093 90 M CB -0.542 32.035 32.600 -0.038 0.000 1.401 90 M HN -0.801 7.362 8.290 -0.034 0.106 0.440 91 D N -1.153 119.239 120.400 -0.015 0.000 2.349 91 D HA -0.204 4.429 4.640 -0.012 0.000 0.239 91 D C -0.525 175.781 176.300 0.009 0.000 1.315 91 D CA 1.041 55.040 54.000 -0.001 0.000 0.937 91 D CB 1.110 41.919 40.800 0.015 0.000 1.133 91 D HN -0.864 7.456 8.370 -0.019 0.038 0.489 92 A N -1.552 121.277 122.820 0.015 0.000 2.325 92 A HA -0.113 4.159 4.320 -0.079 0.000 0.260 92 A C -0.449 177.177 177.584 0.070 0.000 1.133 92 A CA 0.461 52.478 52.037 -0.034 0.000 0.801 92 A CB 0.854 19.791 19.000 -0.106 0.000 1.092 92 A HN -0.273 7.893 8.150 0.027 0.000 0.504 93 Y N -4.303 115.996 120.300 -0.001 0.000 3.225 93 Y HA -0.294 4.256 4.550 0.001 0.000 0.211 93 Y C -0.743 175.158 175.900 0.002 0.000 1.223 93 Y CA 0.639 58.739 58.100 0.001 0.000 1.284 93 Y CB -2.588 35.873 38.460 0.003 0.000 1.367 93 Y HN 0.477 8.518 8.280 -0.398 0.000 0.566 94 S N -1.818 113.933 115.700 0.084 0.000 2.806 94 S HA 0.235 4.750 4.470 0.075 0.000 0.306 94 S C -0.036 174.581 174.600 0.030 0.000 1.167 94 S CA -1.985 56.251 58.200 0.060 0.000 0.847 94 S CB 2.317 65.544 63.200 0.045 0.000 1.216 94 S HN -0.206 8.114 8.310 0.025 0.005 0.532 95 S N 1.568 117.282 115.700 0.024 0.000 2.815 95 S HA 0.074 4.552 4.470 0.013 0.000 0.254 95 S C -1.111 173.492 174.600 0.004 0.000 1.197 95 S CA -0.123 58.086 58.200 0.014 0.000 1.216 95 S CB -1.301 61.908 63.200 0.015 0.000 0.871 95 S HN 0.311 8.638 8.310 0.028 0.000 0.473 96 N N -0.136 118.562 118.700 -0.003 0.000 3.049 96 N HA -0.071 4.662 4.740 -0.011 0.000 0.244 96 N C -1.598 173.899 175.510 -0.022 0.000 1.203 96 N CA -0.349 52.694 53.050 -0.011 0.000 0.945 96 N CB 0.424 38.906 38.487 -0.008 0.000 1.616 96 N HN -0.596 7.672 8.380 -0.003 0.110 0.505 97 S N 0.171 115.856 115.700 -0.025 0.000 2.568 97 S HA -0.124 4.318 4.470 -0.045 0.000 0.282 97 S C 0.119 174.697 174.600 -0.036 0.000 1.338 97 S CA 1.306 59.485 58.200 -0.035 0.000 1.045 97 S CB 0.477 63.659 63.200 -0.030 0.000 0.873 97 S HN 0.250 8.548 8.310 -0.021 0.000 0.516 98 G N 0.581 109.354 108.800 -0.046 0.000 2.377 98 G HA2 0.019 3.959 3.960 -0.034 0.000 0.297 98 G HA3 0.019 4.144 3.960 -0.036 -0.186 0.297 98 G C -3.021 171.848 174.900 -0.051 0.000 1.547 98 G CA -0.537 44.538 45.100 -0.041 0.000 0.833 98 G HN -0.301 7.955 8.290 -0.057 0.000 0.583 99 P HA 0.190 4.584 4.420 -0.043 0.000 0.272 99 P C -1.094 176.187 177.300 -0.032 0.000 1.230 99 P CA -0.742 62.336 63.100 -0.036 0.000 0.788 99 P CB 1.465 33.151 31.700 -0.023 0.000 0.949 100 S N -0.366 115.317 115.700 -0.027 0.000 2.617 100 S HA 0.009 4.481 4.470 0.003 0.000 0.269 100 S C -0.617 173.999 174.600 0.027 0.000 1.292 100 S CA 0.463 58.664 58.200 0.001 0.000 1.010 100 S CB 0.098 63.300 63.200 0.003 0.000 0.944 100 S HN 0.016 8.307 8.310 -0.030 0.000 0.536 101 S N 0.805 116.540 115.700 0.059 0.000 2.578 101 S HA 0.192 4.684 4.470 0.037 0.000 0.285 101 S C -1.535 173.102 174.600 0.060 0.000 1.126 101 S CA -0.304 57.924 58.200 0.047 0.000 0.878 101 S CB 1.327 64.544 63.200 0.029 0.000 1.091 101 S HN 0.051 8.419 8.310 0.097 0.000 0.450 102 G N 0.000 108.826 108.800 0.043 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.981 3.960 0.036 0.000 0.244 102 G CA 0.000 45.122 45.100 0.037 0.000 0.502 102 G HN 0.000 8.311 8.290 0.035 0.000 0.925