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 2da4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGALQ DRTQFSDRDL ATLKKYWDNG MTSLGSVCRE KIEAVATELN DATA SEQUENCE VDCEIVRTWI GNRRRKYRLM GIEVSGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N -0.844 114.858 115.700 0.003 0.000 2.745 2 S HA 0.741 5.213 4.470 0.003 0.000 0.306 2 S C 0.527 175.129 174.600 0.003 0.000 1.137 2 S CA -1.031 57.171 58.200 0.003 0.000 0.900 2 S CB 1.991 65.192 63.200 0.003 0.000 1.176 2 S HN -0.112 8.200 8.310 0.003 0.000 0.520 3 S N 1.084 116.785 115.700 0.003 0.000 2.510 3 S HA 0.123 4.594 4.470 0.003 0.000 0.230 3 S C -0.396 174.206 174.600 0.004 0.000 1.066 3 S CA 0.322 58.524 58.200 0.003 0.000 0.941 3 S CB 1.140 64.341 63.200 0.002 0.000 0.829 3 S HN 0.054 8.366 8.310 0.003 0.000 0.530 4 G N 2.364 111.167 108.800 0.004 0.000 2.587 4 G HA2 -0.196 3.767 3.960 0.004 0.000 0.245 4 G HA3 -0.196 3.767 3.960 0.005 0.000 0.245 4 G C -0.527 174.377 174.900 0.006 0.000 0.959 4 G CA -0.122 44.981 45.100 0.005 0.000 1.268 4 G HN -0.007 8.285 8.290 0.004 0.000 0.448 5 S N 4.135 119.838 115.700 0.006 0.000 2.955 5 S HA 0.116 4.591 4.470 0.009 0.000 0.294 5 S C -0.436 174.168 174.600 0.007 0.000 1.198 5 S CA 0.201 58.406 58.200 0.007 0.000 1.008 5 S CB -1.206 61.998 63.200 0.007 0.000 1.279 5 S HN 0.021 8.334 8.310 0.005 0.000 0.508 6 S N 5.040 120.745 115.700 0.008 0.000 2.540 6 S HA 0.327 4.800 4.470 0.005 0.000 0.275 6 S C -0.822 173.782 174.600 0.007 0.000 1.123 6 S CA -0.262 57.941 58.200 0.006 0.000 0.907 6 S CB 2.247 65.450 63.200 0.005 0.000 1.081 6 S HN -0.435 7.880 8.310 0.009 0.000 0.476 7 G N 2.167 110.969 108.800 0.004 0.000 3.159 7 G HA2 0.184 4.146 3.960 0.004 0.000 0.150 7 G HA3 0.184 4.145 3.960 0.003 0.000 0.150 7 G C -1.896 173.003 174.900 -0.001 0.000 1.193 7 G CA 0.658 45.759 45.100 0.003 0.000 1.177 7 G HN 0.017 8.309 8.290 0.003 0.000 0.635 8 A N -1.383 121.434 122.820 -0.005 0.000 2.597 8 A HA 0.207 4.524 4.320 -0.006 0.000 0.292 8 A C -1.692 175.884 177.584 -0.013 0.000 1.057 8 A CA -0.074 51.958 52.037 -0.008 0.000 0.674 8 A CB 1.172 20.167 19.000 -0.008 0.000 1.278 8 A HN -0.007 8.139 8.150 -0.007 0.000 0.416 9 L N 0.098 121.313 121.223 -0.012 0.000 2.399 9 L HA 0.335 4.665 4.340 -0.017 0.000 0.266 9 L C -0.880 175.979 176.870 -0.018 0.000 1.114 9 L CA 0.313 55.145 54.840 -0.014 0.000 0.804 9 L CB 0.882 42.935 42.059 -0.010 0.000 1.146 9 L HN 0.053 8.278 8.230 -0.009 0.000 0.451 10 Q N 1.411 121.198 119.800 -0.023 0.000 2.578 10 Q HA 0.038 4.365 4.340 -0.020 0.000 0.284 10 Q C -1.325 174.660 176.000 -0.025 0.000 0.960 10 Q CA -0.645 55.143 55.803 -0.025 0.000 0.809 10 Q CB 2.391 31.109 28.738 -0.034 0.000 1.462 10 Q HN -0.019 8.238 8.270 -0.023 0.000 0.392 11 D N 0.536 120.922 120.400 -0.023 0.000 2.110 11 D HA -0.070 4.560 4.640 -0.018 0.000 0.202 11 D C 0.499 176.783 176.300 -0.026 0.000 0.975 11 D CA 1.392 55.380 54.000 -0.020 0.000 0.839 11 D CB 0.482 41.272 40.800 -0.016 0.000 0.996 11 D HN 0.202 8.559 8.370 -0.021 0.000 0.464 12 R N 0.073 120.554 120.500 -0.031 0.000 2.371 12 R HA 0.232 4.550 4.340 -0.037 0.000 0.312 12 R C -1.363 174.903 176.300 -0.057 0.000 0.980 12 R CA -0.493 55.584 56.100 -0.037 0.000 0.867 12 R CB 1.285 31.569 30.300 -0.028 0.000 1.163 12 R HN -0.343 7.910 8.270 -0.029 0.000 0.492 13 T N 1.966 116.470 114.554 -0.082 0.000 2.743 13 T HA 0.116 4.395 4.350 -0.119 0.000 0.292 13 T C -0.000 174.587 174.700 -0.188 0.000 0.972 13 T CA -0.585 61.432 62.100 -0.138 0.000 0.967 13 T CB 0.645 69.412 68.868 -0.168 0.000 0.926 13 T HN 0.215 8.411 8.240 -0.073 0.000 0.459 14 Q N 4.438 124.135 119.800 -0.171 0.000 2.348 14 Q HA 0.256 4.506 4.340 -0.151 0.000 0.271 14 Q C -0.688 175.215 176.000 -0.161 0.000 1.067 14 Q CA -0.811 54.909 55.803 -0.139 0.000 0.839 14 Q CB 2.183 30.902 28.738 -0.032 0.000 1.354 14 Q HN 0.343 8.533 8.270 -0.133 0.000 0.447 15 F N 1.451 121.420 119.950 0.032 0.000 2.370 15 F HA 0.131 4.654 4.527 -0.007 0.000 0.319 15 F C 0.387 176.188 175.800 0.002 0.000 1.129 15 F CA -0.453 57.551 58.000 0.006 0.000 1.109 15 F CB 1.556 40.551 39.000 -0.009 0.000 1.262 15 F HN 0.165 8.534 8.300 0.116 0.000 0.534 16 S N 1.263 117.112 115.700 0.248 0.000 2.578 16 S HA 0.245 4.775 4.470 0.100 0.000 0.301 16 S C 0.638 175.278 174.600 0.067 0.000 1.091 16 S CA -0.802 57.468 58.200 0.117 0.000 1.032 16 S CB 2.653 65.902 63.200 0.082 0.000 1.064 16 S HN -0.043 8.692 8.310 0.324 -0.230 0.508 17 D N 5.577 126.002 120.400 0.042 0.000 2.191 17 D HA -0.427 4.224 4.640 0.017 0.000 0.190 17 D C 2.036 178.331 176.300 -0.008 0.000 1.007 17 D CA 4.136 58.146 54.000 0.016 0.000 0.865 17 D CB -0.369 40.438 40.800 0.013 0.000 0.929 17 D HN 0.668 9.065 8.370 0.045 0.000 0.447 18 R N -1.216 119.282 120.500 -0.003 0.000 2.070 18 R HA -0.230 4.096 4.340 -0.023 0.000 0.233 18 R C 1.978 178.247 176.300 -0.053 0.000 1.137 18 R CA 2.881 58.970 56.100 -0.019 0.000 0.945 18 R CB -0.919 29.378 30.300 -0.004 0.000 0.845 18 R HN 0.292 8.566 8.270 0.012 0.003 0.430 19 D N -0.743 119.629 120.400 -0.047 0.000 2.104 19 D HA -0.233 4.329 4.640 -0.130 0.000 0.194 19 D C 2.528 178.628 176.300 -0.333 0.000 0.994 19 D CA 3.315 57.229 54.000 -0.143 0.000 0.830 19 D CB -0.537 40.264 40.800 0.002 0.000 0.959 19 D HN -0.808 7.501 8.370 0.005 0.064 0.452 20 L N -0.884 120.176 121.223 -0.272 0.000 2.017 20 L HA -0.398 3.591 4.340 -0.584 0.000 0.208 20 L C 2.023 178.768 176.870 -0.209 0.000 1.073 20 L CA 2.738 57.391 54.840 -0.312 0.000 0.745 20 L CB -0.377 41.619 42.059 -0.105 0.000 0.894 20 L HN 0.259 8.304 8.230 -0.131 0.107 0.432 21 A N -1.581 121.172 122.820 -0.113 0.000 1.954 21 A HA -0.489 3.804 4.320 -0.045 0.000 0.222 21 A C 2.184 179.723 177.584 -0.075 0.000 1.199 21 A CA 3.332 55.327 52.037 -0.069 0.000 0.657 21 A CB -1.007 17.965 19.000 -0.047 0.000 0.823 21 A HN 0.430 8.416 8.150 -0.091 0.109 0.463 22 T N 0.663 115.154 114.554 -0.105 0.000 2.701 22 T HA -0.350 3.983 4.350 -0.028 0.000 0.263 22 T C 1.766 176.455 174.700 -0.018 0.000 1.040 22 T CA 4.936 67.002 62.100 -0.056 0.000 1.147 22 T CB -0.126 68.705 68.868 -0.061 0.000 0.865 22 T HN -0.776 7.376 8.240 -0.134 0.008 0.426 23 L N 0.882 121.969 121.223 -0.227 0.000 1.955 23 L HA -0.472 3.753 4.340 -0.192 0.000 0.213 23 L C 2.241 179.076 176.870 -0.058 0.000 1.072 23 L CA 3.417 58.048 54.840 -0.349 0.000 0.755 23 L CB -0.300 41.098 42.059 -1.101 0.000 0.888 23 L HN -0.667 7.350 8.230 -0.354 0.000 0.432 24 K N -1.699 118.668 120.400 -0.054 0.000 2.173 24 K HA -0.425 4.138 4.320 0.405 0.000 0.207 24 K C 2.252 178.978 176.600 0.209 0.000 1.046 24 K CA 2.913 59.310 56.287 0.184 0.000 0.929 24 K CB -0.487 32.064 32.500 0.085 0.000 0.720 24 K HN 0.064 8.193 8.250 -0.202 0.000 0.453 25 K N -1.897 118.560 120.400 0.095 0.000 2.063 25 K HA -0.300 4.033 4.320 0.021 0.000 0.208 25 K C 3.270 179.882 176.600 0.020 0.000 1.048 25 K CA 2.547 58.843 56.287 0.015 0.000 0.928 25 K CB -0.386 32.055 32.500 -0.099 0.000 0.713 25 K HN -0.627 7.518 8.250 0.041 0.130 0.442 26 Y N -0.809 119.547 120.300 0.092 0.000 2.314 26 Y HA -0.239 4.348 4.550 0.062 0.000 0.293 26 Y C 2.031 178.036 175.900 0.175 0.000 1.129 26 Y CA 2.902 61.061 58.100 0.098 0.000 1.201 26 Y CB 0.105 38.602 38.460 0.061 0.000 0.999 26 Y HN -0.266 8.113 8.280 0.328 0.098 0.541 27 W N 0.040 121.484 121.300 0.240 0.000 2.364 27 W HA -0.392 4.474 4.660 0.222 -0.072 0.281 27 W C 0.483 177.072 176.519 0.118 0.000 1.219 27 W CA 3.094 60.567 57.345 0.213 0.000 1.220 27 W CB -0.147 29.485 29.460 0.287 0.000 1.127 27 W HN -0.194 8.214 8.180 0.573 0.115 0.556 28 D N -1.273 119.335 120.400 0.345 0.000 2.378 28 D HA -0.206 4.600 4.640 0.276 0.000 0.222 28 D C 0.653 177.010 176.300 0.094 0.000 0.980 28 D CA 2.043 56.168 54.000 0.209 0.000 0.907 28 D CB -0.285 40.589 40.800 0.124 0.000 0.899 28 D HN -0.658 7.760 8.370 0.321 0.144 0.527 29 N N -1.731 117.009 118.700 0.065 0.000 2.234 29 N HA 0.134 4.880 4.740 0.010 0.000 0.227 29 N C -0.336 175.150 175.510 -0.038 0.000 1.151 29 N CA -0.333 52.727 53.050 0.017 0.000 0.865 29 N CB 0.806 39.315 38.487 0.036 0.000 1.066 29 N HN -0.287 7.951 8.380 0.108 0.207 0.515 30 G N -1.038 107.688 108.800 -0.125 0.000 2.171 30 G HA2 -0.295 3.444 3.960 -0.369 0.000 0.238 30 G HA3 -0.295 3.564 3.960 -0.168 0.000 0.238 30 G C 0.172 174.889 174.900 -0.306 0.000 1.039 30 G CA 0.183 45.132 45.100 -0.252 0.000 0.759 30 G HN -0.124 7.934 8.290 -0.104 0.170 0.501 31 M N 1.681 121.099 119.600 -0.303 0.000 3.484 31 M HA -0.050 4.364 4.480 -0.110 0.000 0.196 31 M C -0.759 175.301 176.300 -0.401 0.000 1.359 31 M CA 0.110 55.301 55.300 -0.181 0.000 1.510 31 M CB -1.900 30.759 32.600 0.098 0.000 1.284 31 M HN -0.272 7.862 8.290 -0.259 0.000 0.463 32 T N -3.475 110.729 114.554 -0.583 0.000 3.034 32 T HA 0.088 3.980 4.350 -0.763 0.000 0.248 32 T C 0.486 175.035 174.700 -0.252 0.000 1.040 32 T CA 0.654 62.378 62.100 -0.627 0.000 1.107 32 T CB 1.041 69.479 68.868 -0.718 0.000 0.932 32 T HN -0.011 7.823 8.240 -0.484 0.115 0.474 33 S N 1.198 116.788 115.700 -0.183 0.000 2.593 33 S HA -0.139 4.281 4.470 -0.084 0.000 0.269 33 S C 0.577 175.147 174.600 -0.051 0.000 1.334 33 S CA -0.221 57.922 58.200 -0.096 0.000 1.015 33 S CB 0.719 63.870 63.200 -0.081 0.000 0.912 33 S HN -0.576 7.606 8.310 -0.214 0.000 0.541 34 L N 2.877 124.085 121.223 -0.026 0.000 2.467 34 L HA 0.124 4.468 4.340 0.007 0.000 0.213 34 L C 0.511 177.377 176.870 -0.006 0.000 1.053 34 L CA -0.086 54.752 54.840 -0.003 0.000 0.847 34 L CB 0.924 42.989 42.059 0.010 0.000 1.075 34 L HN 0.165 8.378 8.230 -0.028 0.000 0.479 35 G N -1.454 107.339 108.800 -0.012 0.000 2.855 35 G HA2 -0.175 3.782 3.960 -0.006 0.000 0.248 35 G HA3 -0.175 3.777 3.960 -0.013 0.000 0.248 35 G C 0.075 174.968 174.900 -0.012 0.000 1.243 35 G CA -0.098 44.996 45.100 -0.011 0.000 0.881 35 G HN -0.458 7.822 8.290 -0.016 0.000 0.598 36 S N 0.134 115.828 115.700 -0.009 0.000 2.402 36 S HA -0.348 4.117 4.470 -0.009 0.000 0.233 36 S C 1.730 176.323 174.600 -0.012 0.000 1.030 36 S CA 3.875 62.069 58.200 -0.009 0.000 1.003 36 S CB -0.068 63.128 63.200 -0.007 0.000 0.813 36 S HN 0.490 8.795 8.310 -0.008 0.000 0.477 37 V N 0.220 120.125 119.914 -0.015 0.000 2.313 37 V HA -0.322 3.790 4.120 -0.014 0.000 0.253 37 V C 0.540 176.622 176.094 -0.019 0.000 1.070 37 V CA 2.681 64.971 62.300 -0.018 0.000 1.057 37 V CB -0.231 31.578 31.823 -0.024 0.000 0.653 37 V HN 0.114 8.271 8.190 -0.015 0.024 0.450 38 C N -3.306 115.980 119.300 -0.023 0.000 2.609 38 C HA 0.019 4.468 4.460 -0.018 0.000 0.305 38 C C 1.548 176.524 174.990 -0.023 0.000 1.319 38 C CA 1.214 60.217 59.018 -0.024 0.000 1.793 38 C CB 0.952 28.669 27.740 -0.039 0.000 2.260 38 C HN -0.322 7.786 8.230 -0.024 0.107 0.535 39 R N 2.076 122.565 120.500 -0.020 0.000 2.159 39 R HA -0.544 3.782 4.340 -0.022 0.000 0.252 39 R C 1.492 177.773 176.300 -0.032 0.000 1.144 39 R CA 4.418 60.505 56.100 -0.022 0.000 0.961 39 R CB -0.237 30.055 30.300 -0.013 0.000 0.877 39 R HN 0.421 8.518 8.270 -0.017 0.162 0.444 40 E N -2.822 117.366 120.200 -0.020 0.000 2.108 40 E HA -0.358 4.245 4.350 -0.015 -0.262 0.203 40 E C 2.311 178.893 176.600 -0.029 0.000 1.022 40 E CA 2.794 59.184 56.400 -0.016 0.000 0.823 40 E CB -0.367 29.332 29.700 -0.001 0.000 0.744 40 E HN -0.535 7.817 8.360 -0.015 -0.000 0.456 41 K N -3.584 116.795 120.400 -0.035 0.000 2.062 41 K HA -0.167 4.146 4.320 -0.012 0.000 0.205 41 K C 2.291 178.728 176.600 -0.272 0.000 1.051 41 K CA 1.393 57.632 56.287 -0.080 0.000 0.941 41 K CB -0.108 32.400 32.500 0.013 0.000 0.719 41 K HN -0.314 7.819 8.250 -0.021 0.104 0.440 42 I N 0.176 120.630 120.570 -0.193 0.000 2.194 42 I HA -0.489 3.505 4.170 -0.293 0.000 0.246 42 I C 1.903 177.916 176.117 -0.174 0.000 1.093 42 I CA 4.236 65.418 61.300 -0.197 0.000 1.355 42 I CB -0.239 37.714 38.000 -0.079 0.000 1.046 42 I HN -0.322 7.739 8.210 -0.113 0.081 0.413 43 E N -2.069 118.065 120.200 -0.110 0.000 2.273 43 E HA -0.495 3.820 4.350 -0.058 0.000 0.198 43 E C 2.154 178.702 176.600 -0.086 0.000 1.002 43 E CA 2.833 59.189 56.400 -0.073 0.000 0.828 43 E CB -0.566 29.109 29.700 -0.041 0.000 0.747 43 E HN 0.156 8.456 8.360 -0.089 0.007 0.491 44 A N -0.160 122.577 122.820 -0.139 0.000 1.859 44 A HA -0.026 4.270 4.320 -0.040 0.000 0.212 44 A C 1.546 179.037 177.584 -0.155 0.000 1.238 44 A CA 2.585 54.559 52.037 -0.105 0.000 0.613 44 A CB -0.294 18.686 19.000 -0.033 0.000 0.904 44 A HN -0.087 7.767 8.150 -0.188 0.184 0.457 45 V N -0.570 119.101 119.914 -0.405 0.000 2.546 45 V HA -0.412 3.627 4.120 -0.134 0.000 0.254 45 V C 1.406 177.396 176.094 -0.174 0.000 1.076 45 V CA 2.814 64.914 62.300 -0.333 0.000 1.087 45 V CB -0.631 30.843 31.823 -0.581 0.000 0.674 45 V HN -0.626 7.151 8.190 -0.689 0.000 0.470 46 A N -1.681 121.051 122.820 -0.147 0.000 1.874 46 A HA -0.181 4.099 4.320 -0.066 0.000 0.214 46 A C 1.193 178.752 177.584 -0.042 0.000 1.189 46 A CA 3.365 55.358 52.037 -0.075 0.000 0.615 46 A CB -0.577 18.390 19.000 -0.054 0.000 0.830 46 A HN 0.144 8.148 8.150 -0.179 0.039 0.443 47 T N -1.814 112.715 114.554 -0.040 0.000 2.995 47 T HA -0.251 4.092 4.350 -0.011 0.000 0.269 47 T C 1.772 176.467 174.700 -0.009 0.000 1.091 47 T CA 3.509 65.598 62.100 -0.018 0.000 1.128 47 T CB 0.156 69.016 68.868 -0.013 0.000 0.891 47 T HN -0.611 7.518 8.240 -0.058 0.076 0.492 48 E N 0.199 120.392 120.200 -0.012 0.000 2.076 48 E HA -0.081 4.275 4.350 0.011 0.000 0.190 48 E C 0.866 177.464 176.600 -0.003 0.000 0.979 48 E CA 2.010 58.413 56.400 0.005 0.000 0.807 48 E CB -0.091 29.627 29.700 0.031 0.000 0.761 48 E HN 0.109 8.416 8.360 -0.029 0.036 0.454 49 L N -2.240 118.973 121.223 -0.017 0.000 2.509 49 L HA -0.006 4.329 4.340 -0.009 0.000 0.222 49 L C 0.330 177.204 176.870 0.008 0.000 1.123 49 L CA 0.317 55.149 54.840 -0.012 0.000 0.856 49 L CB 0.774 42.810 42.059 -0.038 0.000 0.985 49 L HN -0.693 7.518 8.230 -0.032 0.000 0.456 50 N N -2.674 116.029 118.700 0.004 0.000 2.783 50 N HA -0.337 4.407 4.740 0.006 0.000 0.247 50 N C -1.238 174.285 175.510 0.022 0.000 1.089 50 N CA 1.303 54.359 53.050 0.011 0.000 0.690 50 N CB -0.670 37.824 38.487 0.012 0.000 0.991 50 N HN -0.304 7.921 8.380 -0.005 0.152 0.552 51 V N -6.210 113.719 119.914 0.025 0.000 2.823 51 V HA 0.359 4.504 4.120 0.041 0.000 0.312 51 V C -1.499 174.616 176.094 0.036 0.000 1.072 51 V CA -2.443 59.884 62.300 0.045 0.000 0.937 51 V CB 3.161 35.039 31.823 0.092 0.000 1.013 51 V HN -0.347 7.850 8.190 0.013 0.000 0.430 52 D N 1.702 122.125 120.400 0.038 0.000 2.520 52 D HA -0.140 4.514 4.640 0.022 0.000 0.243 52 D C 1.505 177.829 176.300 0.039 0.000 1.160 52 D CA 1.549 55.569 54.000 0.032 0.000 0.877 52 D CB 1.004 41.823 40.800 0.032 0.000 1.150 52 D HN 0.079 8.473 8.370 0.039 0.000 0.494 53 C N 4.668 123.982 119.300 0.024 0.000 2.385 53 C HA -0.489 3.977 4.460 0.010 0.000 0.275 53 C C 1.635 176.653 174.990 0.047 0.000 1.199 53 C CA 2.356 61.387 59.018 0.021 0.000 1.782 53 C CB 0.064 27.809 27.740 0.009 0.000 2.068 53 C HN 0.755 8.995 8.230 0.016 0.000 0.471 54 E N 0.855 121.084 120.200 0.049 0.000 2.070 54 E HA -0.415 3.972 4.350 0.062 0.000 0.197 54 E C 2.101 178.761 176.600 0.100 0.000 1.004 54 E CA 2.932 59.370 56.400 0.064 0.000 0.805 54 E CB -0.250 29.479 29.700 0.049 0.000 0.744 54 E HN -0.753 7.817 8.360 0.038 -0.187 0.451 55 I N -2.448 118.185 120.570 0.105 0.000 2.236 55 I HA -0.511 3.744 4.170 0.141 0.000 0.249 55 I C 1.874 178.143 176.117 0.253 0.000 1.102 55 I CA 3.468 64.864 61.300 0.160 0.000 1.365 55 I CB -0.238 37.855 38.000 0.155 0.000 1.051 55 I HN -0.114 8.057 8.210 0.081 0.087 0.420 56 V N -0.391 119.636 119.914 0.189 0.000 2.273 56 V HA -0.429 3.831 4.120 0.234 0.000 0.242 56 V C 1.443 177.699 176.094 0.269 0.000 1.035 56 V CA 3.881 66.297 62.300 0.194 0.000 1.013 56 V CB -0.290 31.559 31.823 0.044 0.000 0.652 56 V HN -0.614 7.533 8.190 0.128 0.120 0.452 57 R N -0.854 119.746 120.500 0.167 0.000 2.140 57 R HA -0.474 3.954 4.340 0.148 0.000 0.250 57 R C 2.593 179.001 176.300 0.180 0.000 1.150 57 R CA 4.099 60.289 56.100 0.149 0.000 0.966 57 R CB -0.267 30.085 30.300 0.086 0.000 0.869 57 R HN -0.035 8.304 8.270 0.116 0.000 0.445 58 T N 0.186 114.854 114.554 0.189 0.000 2.777 58 T HA -0.242 4.180 4.350 0.120 0.000 0.266 58 T C 1.185 176.023 174.700 0.230 0.000 1.040 58 T CA 4.584 66.787 62.100 0.172 0.000 1.141 58 T CB -0.429 68.528 68.868 0.147 0.000 0.868 58 T HN 0.233 8.570 8.240 0.182 0.012 0.444 59 W N 2.433 123.821 121.300 0.147 0.000 2.342 59 W HA -0.354 4.413 4.660 0.179 0.000 0.297 59 W C 1.282 177.918 176.519 0.196 0.000 1.213 59 W CA 3.850 61.307 57.345 0.187 0.000 1.251 59 W CB -0.288 29.317 29.460 0.242 0.000 1.136 59 W HN -0.633 7.747 8.180 0.485 0.091 0.526 60 I N -1.553 119.211 120.570 0.323 0.000 2.076 60 I HA -0.666 3.510 4.170 0.011 0.000 0.237 60 I C 2.330 178.453 176.117 0.010 0.000 1.059 60 I CA 4.478 65.864 61.300 0.144 0.000 1.317 60 I CB -0.474 37.671 38.000 0.241 0.000 1.037 60 I HN -0.158 8.346 8.210 0.508 0.010 0.398 61 G N -2.086 106.740 108.800 0.044 0.000 2.469 61 G HA2 -0.468 3.510 3.960 0.029 0.000 0.219 61 G HA3 -0.468 3.511 3.960 0.031 0.000 0.219 61 G C 1.038 175.932 174.900 -0.009 0.000 1.150 61 G CA 2.406 47.520 45.100 0.024 0.000 0.763 61 G HN -0.457 7.884 8.290 0.085 0.000 0.561 62 N N 1.802 120.473 118.700 -0.048 0.000 2.025 62 N HA -0.360 4.356 4.740 -0.041 0.000 0.194 62 N C 2.109 177.531 175.510 -0.146 0.000 1.044 62 N CA 2.733 55.733 53.050 -0.083 0.000 0.851 62 N CB -0.767 37.672 38.487 -0.079 0.000 1.036 62 N HN -0.256 8.100 8.380 -0.023 0.010 0.422 63 R N 0.643 120.956 120.500 -0.312 0.000 2.115 63 R HA -0.480 3.636 4.340 -0.373 0.000 0.239 63 R C 2.083 178.369 176.300 -0.024 0.000 1.133 63 R CA 3.417 59.316 56.100 -0.335 0.000 0.935 63 R CB -0.026 29.879 30.300 -0.659 0.000 0.853 63 R HN -0.089 7.898 8.270 -0.471 0.000 0.433 64 R N -3.317 117.281 120.500 0.164 0.000 2.189 64 R HA -0.458 4.156 4.340 0.457 0.000 0.252 64 R C 2.205 178.610 176.300 0.174 0.000 1.134 64 R CA 3.338 59.597 56.100 0.266 0.000 0.954 64 R CB -0.740 29.652 30.300 0.154 0.000 0.890 64 R HN -0.376 7.974 8.270 0.134 0.000 0.443 65 R N -1.326 119.212 120.500 0.063 0.000 2.080 65 R HA -0.332 4.037 4.340 0.048 0.000 0.236 65 R C 1.871 178.174 176.300 0.004 0.000 1.137 65 R CA 3.478 59.596 56.100 0.030 0.000 0.943 65 R CB -0.474 29.825 30.300 -0.002 0.000 0.846 65 R HN -0.439 7.854 8.270 0.034 -0.002 0.431 66 K N -1.665 118.689 120.400 -0.075 0.000 2.097 66 K HA -0.360 3.882 4.320 -0.131 0.000 0.214 66 K C 2.758 179.257 176.600 -0.168 0.000 1.052 66 K CA 2.942 59.124 56.287 -0.175 0.000 0.932 66 K CB -0.788 31.512 32.500 -0.332 0.000 0.716 66 K HN -0.548 7.588 8.250 -0.088 0.062 0.455 67 Y N -3.066 117.208 120.300 -0.043 0.000 2.163 67 Y HA -0.268 4.262 4.550 -0.032 0.000 0.288 67 Y C 2.649 178.545 175.900 -0.007 0.000 1.136 67 Y CA 3.179 61.266 58.100 -0.022 0.000 1.147 67 Y CB -0.247 38.216 38.460 0.004 0.000 0.987 67 Y HN -0.688 7.592 8.280 0.004 0.003 0.509 68 R N 0.188 120.786 120.500 0.163 0.000 2.134 68 R HA -0.464 3.933 4.340 0.094 0.000 0.248 68 R C 2.738 179.070 176.300 0.054 0.000 1.143 68 R CA 3.228 59.382 56.100 0.091 0.000 0.957 68 R CB -0.234 30.104 30.300 0.064 0.000 0.867 68 R HN -0.595 7.723 8.270 0.185 0.064 0.441 69 L N -1.250 119.990 121.223 0.028 0.000 2.064 69 L HA -0.334 4.011 4.340 0.008 0.000 0.216 69 L C 1.938 178.817 176.870 0.014 0.000 1.077 69 L CA 3.200 58.045 54.840 0.008 0.000 0.766 69 L CB -0.786 41.262 42.059 -0.018 0.000 0.890 69 L HN -0.170 8.073 8.230 0.022 0.001 0.435 70 M N -4.447 115.169 119.600 0.026 0.000 2.419 70 M HA -0.105 4.385 4.480 0.017 0.000 0.264 70 M C -0.009 176.316 176.300 0.042 0.000 1.082 70 M CA 1.255 56.574 55.300 0.032 0.000 1.119 70 M CB 1.073 33.701 32.600 0.046 0.000 1.398 70 M HN -0.253 7.946 8.290 0.032 0.110 0.453 71 G N -1.467 107.365 108.800 0.053 0.000 2.309 71 G HA2 -0.267 3.759 3.960 0.040 0.000 0.183 71 G HA3 -0.267 3.713 3.960 0.034 0.000 0.183 71 G C -0.797 174.134 174.900 0.052 0.000 1.063 71 G CA -0.588 44.539 45.100 0.045 0.000 0.768 71 G HN -0.126 8.030 8.290 0.064 0.173 0.490 72 I N 0.668 121.284 120.570 0.077 0.000 2.396 72 I HA 0.051 4.248 4.170 0.047 0.000 0.292 72 I C 1.033 177.172 176.117 0.037 0.000 0.999 72 I CA -1.252 60.086 61.300 0.063 0.000 1.310 72 I CB 0.611 38.667 38.000 0.093 0.000 1.404 72 I HN -0.751 7.519 8.210 0.100 0.000 0.496 73 E N 7.846 128.054 120.200 0.014 0.000 2.351 73 E HA 0.005 4.363 4.350 0.013 0.000 0.236 73 E C -0.208 176.388 176.600 -0.007 0.000 1.341 73 E CA -0.614 55.789 56.400 0.006 0.000 1.579 73 E CB -1.395 28.307 29.700 0.002 0.000 1.393 73 E HN 0.453 8.819 8.360 0.009 0.000 0.438 74 V N 2.633 122.542 119.914 -0.008 0.000 3.273 74 V HA -0.022 4.076 4.120 -0.037 0.000 0.379 74 V C -0.501 175.587 176.094 -0.011 0.000 1.256 74 V CA -1.583 60.703 62.300 -0.024 0.000 1.455 74 V CB -0.823 30.975 31.823 -0.042 0.000 1.247 74 V HN -0.344 7.745 8.190 0.009 0.106 0.469 75 S N 1.976 117.670 115.700 -0.011 0.000 2.348 75 S HA -0.217 4.251 4.470 -0.002 0.000 0.221 75 S C 0.490 175.073 174.600 -0.029 0.000 1.033 75 S CA 2.406 60.599 58.200 -0.011 0.000 1.010 75 S CB 0.644 63.839 63.200 -0.009 0.000 0.891 75 S HN -0.016 8.175 8.310 -0.010 0.114 0.442 76 G N -0.127 108.651 108.800 -0.038 0.000 2.123 76 G HA2 0.046 3.961 3.960 -0.075 0.000 0.100 76 G HA3 0.046 3.976 3.960 -0.049 0.000 0.100 76 G C -2.691 172.181 174.900 -0.047 0.000 1.023 76 G CA -0.188 44.880 45.100 -0.053 0.000 1.101 76 G HN 0.096 8.367 8.290 -0.032 0.000 0.331 77 P HA 0.309 4.710 4.420 -0.033 0.000 0.273 77 P C -1.017 176.269 177.300 -0.024 0.000 1.250 77 P CA -0.442 62.641 63.100 -0.030 0.000 0.793 77 P CB 1.174 32.859 31.700 -0.024 0.000 1.011 78 S N -1.091 114.597 115.700 -0.020 0.000 2.384 78 S HA 0.044 4.504 4.470 -0.015 0.000 0.217 78 S C 0.352 174.945 174.600 -0.012 0.000 1.041 78 S CA 0.814 59.005 58.200 -0.015 0.000 0.948 78 S CB 0.372 63.563 63.200 -0.014 0.000 0.872 78 S HN 0.122 8.420 8.310 -0.020 0.000 0.512 79 S N -0.857 114.836 115.700 -0.011 0.000 2.578 79 S HA 0.194 4.659 4.470 -0.009 0.000 0.272 79 S C -1.175 173.420 174.600 -0.009 0.000 1.145 79 S CA 0.191 58.386 58.200 -0.009 0.000 0.835 79 S CB 1.126 64.321 63.200 -0.007 0.000 1.104 79 S HN -0.384 7.919 8.310 -0.012 0.000 0.458 80 G N 0.000 108.795 108.800 -0.008 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 80 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 80 G HN 0.000 8.286 8.290 -0.007 0.000 0.925