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 2osr_1_A DATA FIRST_RESID 80 DATA SEQUENCE KLPAKRYRIT MKNLPEGCSW QDLKDLAREN SLETTFSSVN TRDFDGTGAL DATA SEQUENCE EFPSEEILVE ALERLNNIEF RGSVITVERD DNPPPIR 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 80 K HA 0.000 4.322 4.320 0.003 0.000 0.191 80 K C 0.000 176.601 176.600 0.001 0.000 0.988 80 K CA 0.000 56.289 56.287 0.003 0.000 0.838 80 K CB 0.000 32.503 32.500 0.005 0.000 1.064 81 L N 2.812 124.035 121.223 0.000 0.000 2.375 81 L HA 0.471 4.810 4.340 -0.003 0.000 0.268 81 L C -0.437 176.431 176.870 -0.003 0.000 1.058 81 L CA -1.629 53.209 54.840 -0.003 0.000 0.803 81 L CB -0.071 41.985 42.059 -0.005 0.000 1.212 81 L HN 0.134 8.364 8.230 0.001 0.000 0.451 82 P HA 0.052 4.470 4.420 -0.003 0.000 0.296 82 P C -1.582 175.710 177.300 -0.014 0.000 1.295 82 P CA -0.859 62.237 63.100 -0.007 0.000 0.754 82 P CB 0.737 32.432 31.700 -0.009 0.000 1.311 83 A N -3.311 119.496 122.820 -0.021 0.000 2.518 83 A HA 0.048 4.342 4.320 -0.044 0.000 0.295 83 A C -0.537 177.007 177.584 -0.066 0.000 1.052 83 A CA 0.073 52.087 52.037 -0.039 0.000 0.824 83 A CB 1.499 20.483 19.000 -0.026 0.000 1.325 83 A HN -0.225 7.915 8.150 -0.017 0.000 0.394 84 K N 3.594 123.933 120.400 -0.101 0.000 3.000 84 K HA 0.233 4.473 4.320 -0.132 0.000 0.239 84 K C -1.182 175.234 176.600 -0.307 0.000 1.269 84 K CA -0.231 55.964 56.287 -0.154 0.000 1.220 84 K CB -0.196 32.241 32.500 -0.105 0.000 1.645 84 K HN 0.371 8.567 8.250 -0.090 0.000 0.423 85 R N -1.859 118.400 120.500 -0.402 0.000 2.844 85 R HA 0.205 4.005 4.340 -0.900 0.000 0.264 85 R C -1.375 174.545 176.300 -0.634 0.000 1.077 85 R CA -1.049 54.685 56.100 -0.609 0.000 0.953 85 R CB 1.814 31.953 30.300 -0.268 0.000 1.272 85 R HN -0.572 7.473 8.270 -0.268 0.064 0.447 86 Y N -2.887 117.462 120.300 0.082 0.000 2.629 86 Y HA 0.188 4.820 4.550 0.138 0.000 0.282 86 Y C -2.361 173.687 175.900 0.246 0.000 0.994 86 Y CA -1.011 57.184 58.100 0.158 0.000 1.126 86 Y CB 0.079 38.641 38.460 0.169 0.000 1.187 86 Y HN 0.230 8.361 8.280 -0.248 0.000 0.600 87 R N -0.921 119.715 120.500 0.228 0.000 2.807 87 R HA 0.847 5.433 4.340 0.234 -0.105 0.276 87 R C -1.577 174.831 176.300 0.181 0.000 0.979 87 R CA -1.627 54.590 56.100 0.195 0.000 0.928 87 R CB 3.503 33.862 30.300 0.098 0.000 1.191 87 R HN -0.560 7.780 8.270 0.117 0.000 0.471 88 I N -4.597 116.080 120.570 0.178 0.000 2.994 88 I HA 0.448 4.687 4.170 0.116 0.000 0.306 88 I C -2.215 173.965 176.117 0.104 0.000 1.195 88 I CA -1.873 59.515 61.300 0.148 0.000 1.001 88 I CB 3.516 41.633 38.000 0.196 0.000 1.244 88 I HN 1.005 9.307 8.210 0.154 0.000 0.437 89 T N -0.105 114.497 114.554 0.080 0.000 2.856 89 T HA 0.502 4.999 4.350 0.059 -0.112 0.283 89 T C -0.407 174.323 174.700 0.050 0.000 1.008 89 T CA -1.482 60.654 62.100 0.060 0.000 0.997 89 T CB 1.974 70.871 68.868 0.049 0.000 0.992 89 T HN 0.402 8.579 8.240 0.076 0.109 0.454 90 M N 2.689 122.312 119.600 0.038 0.000 2.444 90 M HA 0.835 5.508 4.480 0.034 -0.172 0.319 90 M C -0.098 176.219 176.300 0.028 0.000 1.183 90 M CA -0.231 55.087 55.300 0.030 0.000 1.032 90 M CB 2.654 35.264 32.600 0.018 0.000 1.569 90 M HN 0.786 8.960 8.290 0.033 0.136 0.468 91 K N -0.645 119.772 120.400 0.028 0.000 2.532 91 K HA 0.464 4.802 4.320 0.030 0.000 0.265 91 K C -1.281 175.340 176.600 0.035 0.000 0.948 91 K CA -1.249 55.056 56.287 0.031 0.000 0.842 91 K CB 3.944 36.462 32.500 0.029 0.000 1.392 91 K HN 0.827 9.094 8.250 0.028 0.000 0.436 92 N N 0.839 119.564 118.700 0.042 0.000 2.780 92 N HA -0.361 4.412 4.740 0.054 0.000 0.248 92 N C -1.726 173.817 175.510 0.055 0.000 1.102 92 N CA 1.420 54.500 53.050 0.049 0.000 0.697 92 N CB -0.578 37.935 38.487 0.045 0.000 1.028 92 N HN 0.442 8.847 8.380 0.042 0.000 0.554 93 L N -7.582 113.673 121.223 0.054 0.000 2.679 93 L HA 0.729 5.115 4.340 0.075 0.000 0.238 93 L C -1.942 174.967 176.870 0.065 0.000 1.330 93 L CA -3.028 51.849 54.840 0.061 0.000 0.935 93 L CB -0.389 41.696 42.059 0.043 0.000 1.243 93 L HN -0.210 8.050 8.230 0.050 0.000 0.484 94 P HA 0.100 4.568 4.420 0.081 0.000 0.238 94 P C -1.144 176.194 177.300 0.063 0.000 1.729 94 P CA -0.198 62.945 63.100 0.073 0.000 1.055 94 P CB -1.171 30.572 31.700 0.071 0.000 1.980 95 E N 0.814 121.050 120.200 0.061 0.000 2.416 95 E HA 0.219 4.595 4.350 0.043 0.000 0.273 95 E C 0.499 177.119 176.600 0.033 0.000 0.935 95 E CA -1.653 54.779 56.400 0.053 0.000 0.784 95 E CB 2.913 32.664 29.700 0.085 0.000 1.301 95 E HN 0.014 8.351 8.360 0.059 0.058 0.454 96 G N -1.464 107.346 108.800 0.016 0.000 2.956 96 G HA2 -0.072 3.886 3.960 -0.004 0.000 0.207 96 G HA3 -0.072 3.878 3.960 -0.018 0.000 0.207 96 G C -0.367 174.510 174.900 -0.037 0.000 1.162 96 G CA -0.099 44.995 45.100 -0.010 0.000 0.796 96 G HN 0.450 8.751 8.290 0.018 0.000 0.527 97 C N 1.460 120.750 119.300 -0.016 0.000 2.421 97 C HA -0.321 4.277 4.460 -0.060 -0.174 0.401 97 C C -0.537 174.397 174.990 -0.093 0.000 1.493 97 C CA 0.301 59.293 59.018 -0.044 0.000 1.416 97 C CB -1.688 26.049 27.740 -0.005 0.000 2.451 97 C HN -0.223 7.908 8.230 0.016 0.108 0.624 98 S N 7.775 123.358 115.700 -0.195 0.000 2.738 98 S HA 0.283 4.658 4.470 -0.158 0.000 0.284 98 S C 1.086 175.498 174.600 -0.313 0.000 1.146 98 S CA -0.962 57.056 58.200 -0.304 0.000 0.997 98 S CB 1.696 64.554 63.200 -0.570 0.000 1.081 98 S HN -0.166 8.275 8.310 -0.220 -0.263 0.553 99 W N -0.370 120.882 121.300 -0.081 0.000 2.305 99 W HA -0.362 4.211 4.660 -0.145 0.000 0.308 99 W C 0.931 177.396 176.519 -0.090 0.000 1.226 99 W CA 3.353 60.628 57.345 -0.117 0.000 1.253 99 W CB -1.244 28.130 29.460 -0.145 0.000 1.146 99 W HN 0.616 8.648 8.180 -0.248 0.000 0.507 100 Q N 0.134 119.633 119.800 -0.502 0.000 2.084 100 Q HA -0.359 4.022 4.340 0.069 0.000 0.202 100 Q C 2.187 178.071 176.000 -0.193 0.000 0.978 100 Q CA 3.183 58.784 55.803 -0.337 0.000 0.844 100 Q CB -0.993 27.276 28.738 -0.782 0.000 0.898 100 Q HN 0.260 7.573 8.270 -1.581 0.008 0.426 101 D N -0.038 120.213 120.400 -0.248 0.000 2.077 101 D HA -0.276 4.300 4.640 -0.106 0.000 0.193 101 D C 2.365 178.618 176.300 -0.078 0.000 0.989 101 D CA 3.562 57.482 54.000 -0.132 0.000 0.831 101 D CB -0.260 40.467 40.800 -0.122 0.000 0.979 101 D HN -0.782 7.275 8.370 -0.382 0.084 0.449 102 L N -3.234 117.942 121.223 -0.079 0.000 2.081 102 L HA -0.323 3.972 4.340 -0.076 0.000 0.212 102 L C 2.058 178.905 176.870 -0.040 0.000 1.080 102 L CA 3.417 58.219 54.840 -0.062 0.000 0.754 102 L CB -1.067 40.956 42.059 -0.059 0.000 0.893 102 L HN 0.043 8.214 8.230 -0.099 0.000 0.433 103 K N -0.492 119.897 120.400 -0.018 0.000 2.097 103 K HA -0.340 3.976 4.320 -0.007 0.000 0.205 103 K C 1.923 178.529 176.600 0.011 0.000 1.050 103 K CA 3.321 59.613 56.287 0.007 0.000 0.938 103 K CB -0.359 32.177 32.500 0.060 0.000 0.718 103 K HN -0.044 8.179 8.250 -0.017 0.017 0.442 104 D N 0.111 120.510 120.400 -0.002 0.000 2.084 104 D HA -0.232 4.417 4.640 0.014 0.000 0.196 104 D C 2.283 178.585 176.300 0.003 0.000 0.985 104 D CA 3.277 57.279 54.000 0.002 0.000 0.826 104 D CB 0.057 40.851 40.800 -0.011 0.000 0.978 104 D HN -0.296 7.961 8.370 -0.019 0.102 0.456 105 L N -2.716 118.500 121.223 -0.012 0.000 2.093 105 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 105 L C 1.927 178.791 176.870 -0.009 0.000 1.085 105 L CA 3.214 58.042 54.840 -0.021 0.000 0.755 105 L CB -0.798 41.215 42.059 -0.076 0.000 0.904 105 L HN -0.182 8.034 8.230 -0.024 0.000 0.435 106 A N -0.150 122.672 122.820 0.004 0.000 1.858 106 A HA -0.333 4.021 4.320 0.058 0.000 0.216 106 A C 1.789 179.413 177.584 0.066 0.000 1.190 106 A CA 3.168 55.235 52.037 0.050 0.000 0.617 106 A CB -0.631 18.405 19.000 0.060 0.000 0.827 106 A HN 0.236 8.366 8.150 -0.008 0.015 0.443 107 R N -3.341 117.190 120.500 0.050 0.000 2.115 107 R HA -0.196 4.321 4.340 0.066 -0.138 0.230 107 R C 2.807 179.128 176.300 0.036 0.000 1.111 107 R CA 2.455 58.585 56.100 0.050 0.000 0.976 107 R CB -0.454 29.871 30.300 0.041 0.000 0.870 107 R HN -0.205 8.087 8.270 0.037 0.000 0.445 108 E N -0.364 119.853 120.200 0.027 0.000 2.285 108 E HA -0.111 4.252 4.350 0.022 0.000 0.194 108 E C 1.033 177.645 176.600 0.020 0.000 0.997 108 E CA 1.685 58.098 56.400 0.022 0.000 0.845 108 E CB -0.475 29.237 29.700 0.020 0.000 0.782 108 E HN -0.160 8.109 8.360 0.025 0.106 0.491 109 N N -1.617 117.095 118.700 0.020 0.000 2.322 109 N HA 0.119 4.865 4.740 0.011 0.000 0.216 109 N C -1.192 174.328 175.510 0.015 0.000 1.144 109 N CA -0.612 52.447 53.050 0.014 0.000 0.830 109 N CB 0.044 38.533 38.487 0.005 0.000 1.034 109 N HN -0.525 7.723 8.380 0.024 0.147 0.484 110 S N -2.637 113.075 115.700 0.021 0.000 3.812 110 S HA -0.358 4.124 4.470 0.019 0.000 0.341 110 S C -1.567 173.047 174.600 0.023 0.000 1.057 110 S CA 1.194 59.404 58.200 0.016 0.000 1.015 110 S CB -1.132 62.068 63.200 0.001 0.000 0.893 110 S HN -0.526 7.690 8.310 0.024 0.109 0.476 111 L N -1.433 119.828 121.223 0.064 0.000 2.518 111 L HA 0.304 4.690 4.340 0.077 0.000 0.262 111 L C -1.555 175.439 176.870 0.207 0.000 0.982 111 L CA -1.155 53.764 54.840 0.132 0.000 0.873 111 L CB 1.779 43.950 42.059 0.187 0.000 1.198 111 L HN -0.284 7.985 8.230 0.065 0.000 0.427 112 E N 4.365 124.686 120.200 0.200 0.000 2.259 112 E HA 0.084 4.508 4.350 0.122 0.000 0.281 112 E C -0.983 175.761 176.600 0.241 0.000 1.027 112 E CA -0.637 55.864 56.400 0.169 0.000 0.838 112 E CB 1.268 31.030 29.700 0.104 0.000 1.066 112 E HN 0.245 8.699 8.360 0.157 0.000 0.401 113 T N 0.940 115.549 114.554 0.091 0.000 2.908 113 T HA 0.368 4.766 4.350 -0.031 -0.066 0.290 113 T C -0.586 174.113 174.700 -0.002 0.000 1.034 113 T CA -2.503 59.568 62.100 -0.048 0.000 1.010 113 T CB 2.272 70.978 68.868 -0.269 0.000 1.068 113 T HN 0.015 8.293 8.240 0.064 0.000 0.481 114 T N -1.483 113.083 114.554 0.020 0.000 2.990 114 T HA 0.139 4.518 4.350 0.048 0.000 0.250 114 T C -0.802 173.970 174.700 0.119 0.000 1.041 114 T CA -0.330 61.810 62.100 0.066 0.000 1.010 114 T CB 1.038 69.958 68.868 0.088 0.000 1.003 114 T HN 0.369 8.738 8.240 0.003 -0.127 0.499 115 F N 2.636 122.534 119.950 -0.087 0.000 2.608 115 F HA 0.370 4.853 4.527 -0.073 0.000 0.309 115 F C -2.909 172.830 175.800 -0.101 0.000 1.103 115 F CA -1.406 56.544 58.000 -0.083 0.000 0.954 115 F CB 2.679 41.639 39.000 -0.067 0.000 1.267 115 F HN -0.556 7.784 8.300 0.067 0.000 0.444 116 S N 5.002 120.005 115.700 -1.162 0.000 2.588 116 S HA 0.697 4.891 4.470 -0.678 -0.131 0.275 116 S C -1.591 172.427 174.600 -0.970 0.000 1.130 116 S CA -1.344 56.351 58.200 -0.842 0.000 0.855 116 S CB 3.294 66.313 63.200 -0.301 0.000 1.116 116 S HN 0.108 7.685 8.310 -1.223 0.000 0.472 117 S N 1.077 116.496 115.700 -0.469 0.000 2.558 117 S HA 0.237 4.608 4.470 -0.165 0.000 0.277 117 S C -2.493 172.077 174.600 -0.050 0.000 1.143 117 S CA 0.321 58.388 58.200 -0.221 0.000 0.865 117 S CB 1.855 64.967 63.200 -0.145 0.000 1.102 117 S HN 0.548 8.666 8.310 -0.320 0.000 0.454 118 V N 0.201 120.127 119.914 0.020 0.000 3.167 118 V HA 0.288 4.416 4.120 0.014 0.000 0.310 118 V C -1.458 174.657 176.094 0.035 0.000 1.207 118 V CA -1.887 60.430 62.300 0.028 0.000 1.059 118 V CB 3.210 35.053 31.823 0.033 0.000 1.079 118 V HN 0.056 8.272 8.190 0.044 0.000 0.446 119 N N 1.753 120.468 118.700 0.024 0.000 2.623 119 N HA 0.257 5.009 4.740 0.020 0.000 0.256 119 N C 0.231 175.750 175.510 0.015 0.000 1.045 119 N CA -0.221 52.838 53.050 0.015 0.000 0.863 119 N CB 0.764 39.250 38.487 -0.001 0.000 1.182 119 N HN -0.028 8.364 8.380 0.019 0.000 0.523 120 T N 2.380 116.948 114.554 0.023 0.000 3.015 120 T HA 0.136 4.504 4.350 0.030 0.000 0.250 120 T C 0.837 175.552 174.700 0.024 0.000 1.057 120 T CA 0.358 62.474 62.100 0.027 0.000 1.066 120 T CB 0.551 69.439 68.868 0.032 0.000 0.959 120 T HN 0.319 8.577 8.240 0.030 0.000 0.488 121 R N 0.462 120.969 120.500 0.012 0.000 2.117 121 R HA -0.184 4.166 4.340 0.017 0.000 0.243 121 R C -0.540 175.751 176.300 -0.015 0.000 1.143 121 R CA 1.769 57.871 56.100 0.004 0.000 0.968 121 R CB 0.209 30.505 30.300 -0.006 0.000 0.863 121 R HN 0.132 8.410 8.270 0.013 0.000 0.444 122 D N -4.102 116.265 120.400 -0.056 0.000 2.525 122 D HA 0.092 4.653 4.640 -0.132 0.000 0.249 122 D C -1.321 174.924 176.300 -0.092 0.000 1.072 122 D CA -0.937 52.965 54.000 -0.163 0.000 1.067 122 D CB 3.350 43.965 40.800 -0.308 0.000 1.282 122 D HN -0.784 7.686 8.370 -0.047 -0.128 0.587 123 F N -4.519 115.438 119.950 0.012 0.000 2.730 123 F HA 0.211 4.745 4.527 0.012 0.000 0.295 123 F C -0.322 175.486 175.800 0.013 0.000 1.143 123 F CA -0.795 57.212 58.000 0.012 0.000 1.367 123 F CB -0.019 38.986 39.000 0.010 0.000 0.970 123 F HN 0.032 7.705 8.300 -1.044 0.000 0.514 124 D N 1.041 121.376 120.400 -0.110 0.000 2.219 124 D HA -0.154 4.481 4.640 -0.008 0.000 0.205 124 D C 1.220 177.545 176.300 0.041 0.000 0.970 124 D CA 1.378 55.351 54.000 -0.045 0.000 0.851 124 D CB -0.278 40.459 40.800 -0.104 0.000 0.943 124 D HN -0.317 7.832 8.370 -0.210 0.095 0.488 125 G N -0.033 108.797 108.800 0.050 0.000 2.367 125 G HA2 -0.421 3.571 3.960 0.052 0.000 0.295 125 G HA3 -0.421 3.582 3.960 0.072 0.000 0.295 125 G C -1.434 173.488 174.900 0.036 0.000 1.019 125 G CA 0.565 45.698 45.100 0.055 0.000 1.224 125 G HN 0.192 8.475 8.290 0.040 0.031 0.510 126 T N -3.179 111.388 114.554 0.022 0.000 2.952 126 T HA 0.406 4.867 4.350 0.023 -0.097 0.305 126 T C -1.812 172.898 174.700 0.016 0.000 1.064 126 T CA -2.099 60.012 62.100 0.019 0.000 1.008 126 T CB 2.658 71.534 68.868 0.014 0.000 1.078 126 T HN -0.603 7.646 8.240 0.016 0.000 0.459 127 G N 0.537 109.347 108.800 0.016 0.000 3.042 127 G HA2 0.844 4.811 3.960 0.013 0.000 0.278 127 G HA3 0.844 4.804 3.960 0.001 0.000 0.278 127 G C -2.835 172.077 174.900 0.019 0.000 1.371 127 G CA -1.797 43.310 45.100 0.011 0.000 1.009 127 G HN -0.428 7.873 8.290 0.019 0.000 0.523 128 A N -1.647 121.178 122.820 0.008 0.000 2.488 128 A HA 0.896 5.402 4.320 0.046 -0.159 0.295 128 A C -2.588 174.986 177.584 -0.016 0.000 1.045 128 A CA -0.276 51.784 52.037 0.039 0.000 0.703 128 A CB 3.186 22.251 19.000 0.110 0.000 1.271 128 A HN 0.695 8.834 8.150 -0.019 0.000 0.400 129 L N -0.363 120.849 121.223 -0.019 0.000 2.350 129 L HA 0.735 5.083 4.340 -0.186 -0.119 0.260 129 L C -1.801 174.979 176.870 -0.150 0.000 1.015 129 L CA -0.640 54.108 54.840 -0.154 0.000 0.821 129 L CB 4.374 46.264 42.059 -0.282 0.000 1.370 129 L HN 0.895 9.139 8.230 0.023 0.000 0.416 130 E N -0.625 119.425 120.200 -0.249 0.000 2.331 130 E HA 0.553 4.981 4.350 -0.091 -0.133 0.275 130 E C -1.924 174.456 176.600 -0.368 0.000 0.895 130 E CA -1.650 54.658 56.400 -0.154 0.000 0.753 130 E CB 4.496 34.301 29.700 0.175 0.000 1.216 130 E HN 0.353 8.550 8.360 -0.272 0.000 0.434 131 F N 3.553 123.601 119.950 0.163 0.000 2.523 131 F HA 0.520 5.099 4.527 0.087 0.000 0.329 131 F C -0.692 175.162 175.800 0.091 0.000 1.061 131 F CA -3.095 54.966 58.000 0.102 0.000 0.967 131 F CB 0.567 39.601 39.000 0.057 0.000 1.218 131 F HN 0.766 9.314 8.300 0.414 0.000 0.480 132 P HA -0.070 4.415 4.420 0.109 0.000 0.223 132 P C -1.095 176.121 177.300 -0.140 0.000 1.151 132 P CA 0.969 64.110 63.100 0.069 0.000 0.787 132 P CB 0.563 32.293 31.700 0.049 0.000 0.788 133 S N -4.038 111.549 115.700 -0.188 0.000 2.599 133 S HA 0.160 4.180 4.470 -0.751 0.000 0.294 133 S C 0.189 174.515 174.600 -0.457 0.000 1.094 133 S CA -2.363 55.568 58.200 -0.449 0.000 0.931 133 S CB 2.010 65.073 63.200 -0.229 0.000 1.093 133 S HN -0.852 7.424 8.310 0.001 0.034 0.488 134 E N 3.775 123.652 120.200 -0.538 0.000 2.152 134 E HA -0.227 4.166 4.350 0.072 0.000 0.192 134 E C 1.372 177.899 176.600 -0.121 0.000 0.983 134 E CA 2.763 59.083 56.400 -0.133 0.000 0.818 134 E CB 0.124 29.859 29.700 0.058 0.000 0.758 134 E HN 0.570 8.554 8.360 -0.626 0.000 0.467 135 E N -0.614 119.497 120.200 -0.149 0.000 2.070 135 E HA -0.325 3.964 4.350 -0.101 0.000 0.197 135 E C 2.576 179.059 176.600 -0.195 0.000 1.004 135 E CA 3.349 59.670 56.400 -0.132 0.000 0.805 135 E CB -0.347 29.289 29.700 -0.108 0.000 0.744 135 E HN -0.539 7.718 8.360 -0.172 0.000 0.451 136 I N -2.842 117.574 120.570 -0.256 0.000 2.394 136 I HA -0.296 3.684 4.170 -0.318 0.000 0.251 136 I C 2.351 177.929 176.117 -0.898 0.000 1.136 136 I CA 2.818 63.860 61.300 -0.430 0.000 1.425 136 I CB -0.583 37.239 38.000 -0.296 0.000 1.079 136 I HN -0.151 7.934 8.210 -0.208 0.000 0.425 137 L N 1.257 122.023 121.223 -0.761 0.000 1.988 137 L HA -0.323 3.099 4.340 -1.530 0.000 0.207 137 L C 1.176 177.846 176.870 -0.334 0.000 1.071 137 L CA 3.829 58.263 54.840 -0.676 0.000 0.744 137 L CB -0.212 41.846 42.059 -0.001 0.000 0.893 137 L HN -0.786 7.072 8.230 -0.419 0.120 0.433 138 V N -1.391 118.417 119.914 -0.176 0.000 2.343 138 V HA -0.617 3.470 4.120 -0.056 0.000 0.247 138 V C 1.601 177.622 176.094 -0.121 0.000 1.051 138 V CA 4.411 66.652 62.300 -0.098 0.000 1.036 138 V CB -0.287 31.503 31.823 -0.055 0.000 0.654 138 V HN 0.270 8.371 8.190 -0.149 0.000 0.451 139 E N -0.294 119.804 120.200 -0.171 0.000 2.028 139 E HA -0.371 3.922 4.350 -0.094 0.000 0.191 139 E C 2.397 178.911 176.600 -0.144 0.000 0.988 139 E CA 3.141 59.457 56.400 -0.141 0.000 0.799 139 E CB -0.219 29.394 29.700 -0.144 0.000 0.755 139 E HN -0.328 7.907 8.360 -0.209 0.000 0.447 140 A N -0.614 122.059 122.820 -0.245 0.000 1.972 140 A HA -0.267 4.002 4.320 -0.085 0.000 0.219 140 A C 1.871 179.423 177.584 -0.054 0.000 1.169 140 A CA 3.035 54.978 52.037 -0.157 0.000 0.635 140 A CB -0.313 18.537 19.000 -0.250 0.000 0.810 140 A HN 0.267 8.060 8.150 -0.396 0.120 0.446 141 L N -1.792 119.389 121.223 -0.070 0.000 2.056 141 L HA -0.299 4.068 4.340 0.046 0.000 0.207 141 L C 1.622 178.489 176.870 -0.005 0.000 1.078 141 L CA 3.193 58.034 54.840 0.002 0.000 0.749 141 L CB 0.144 42.210 42.059 0.011 0.000 0.901 141 L HN 0.180 8.119 8.230 -0.152 0.199 0.433 142 E N -3.324 116.860 120.200 -0.026 0.000 2.299 142 E HA -0.158 4.188 4.350 -0.007 0.000 0.193 142 E C 1.743 178.334 176.600 -0.016 0.000 0.998 142 E CA 2.106 58.495 56.400 -0.017 0.000 0.851 142 E CB -0.158 29.528 29.700 -0.024 0.000 0.795 142 E HN -0.062 8.188 8.360 -0.049 0.081 0.492 143 R N -3.092 117.394 120.500 -0.023 0.000 2.223 143 R HA 0.033 4.364 4.340 -0.014 0.000 0.198 143 R C 1.238 177.531 176.300 -0.012 0.000 0.984 143 R CA 0.791 56.880 56.100 -0.018 0.000 1.018 143 R CB 0.726 31.010 30.300 -0.027 0.000 0.945 143 R HN -0.099 8.006 8.270 -0.034 0.144 0.479 144 L N -2.845 118.375 121.223 -0.006 0.000 2.357 144 L HA 0.072 4.397 4.340 -0.024 0.000 0.211 144 L C -0.249 176.622 176.870 0.001 0.000 1.075 144 L CA 0.074 54.910 54.840 -0.007 0.000 0.830 144 L CB 0.674 42.739 42.059 0.011 0.000 0.996 144 L HN -0.212 7.832 8.230 -0.004 0.184 0.467 145 N N 0.532 119.237 118.700 0.009 0.000 2.365 145 N HA -0.323 4.507 4.740 0.018 -0.079 0.265 145 N C -0.910 174.608 175.510 0.013 0.000 1.288 145 N CA 1.395 54.453 53.050 0.014 0.000 0.869 145 N CB 0.201 38.696 38.487 0.013 0.000 1.071 145 N HN -0.490 7.791 8.380 0.008 0.104 0.480 146 N N -0.087 118.624 118.700 0.018 0.000 2.471 146 N HA -0.372 4.441 4.740 0.026 -0.057 0.286 146 N C -1.873 173.652 175.510 0.025 0.000 1.327 146 N CA 1.459 54.522 53.050 0.022 0.000 0.657 146 N CB -0.765 37.734 38.487 0.020 0.000 0.901 146 N HN -0.027 8.364 8.380 0.019 0.000 0.531 147 I N -5.732 114.857 120.570 0.032 0.000 2.656 147 I HA 0.414 4.612 4.170 0.046 0.000 0.292 147 I C -2.147 174.021 176.117 0.086 0.000 1.144 147 I CA -1.937 59.390 61.300 0.045 0.000 1.038 147 I CB 4.015 42.024 38.000 0.014 0.000 1.244 147 I HN 0.201 8.431 8.210 0.033 0.000 0.420 148 E N 6.108 126.376 120.200 0.113 0.000 2.229 148 E HA 0.045 4.606 4.350 0.120 -0.140 0.283 148 E C -1.416 175.351 176.600 0.278 0.000 1.030 148 E CA -0.243 56.241 56.400 0.140 0.000 0.836 148 E CB 1.154 30.907 29.700 0.089 0.000 1.068 148 E HN 0.252 8.671 8.360 0.098 0.000 0.401 149 F N 6.988 126.942 119.950 0.006 0.000 2.630 149 F HA 0.194 4.722 4.527 0.002 0.000 0.325 149 F C -1.446 174.355 175.800 0.002 0.000 1.184 149 F CA 0.409 58.411 58.000 0.004 0.000 1.011 149 F CB 2.406 41.409 39.000 0.005 0.000 1.268 149 F HN 0.748 9.061 8.300 0.210 0.113 0.480 150 R N 4.171 124.521 120.500 -0.251 0.000 3.651 150 R HA -0.390 3.821 4.340 -0.215 0.000 0.292 150 R C 0.279 176.547 176.300 -0.054 0.000 1.161 150 R CA 0.658 56.661 56.100 -0.160 0.000 0.787 150 R CB -1.767 28.478 30.300 -0.092 0.000 1.249 150 R HN 0.692 8.673 8.270 -0.483 0.000 0.476 151 G N -5.773 103.006 108.800 -0.036 0.000 2.162 151 G HA2 -0.359 3.597 3.960 -0.007 0.000 0.260 151 G HA3 -0.359 3.591 3.960 -0.016 0.000 0.260 151 G C -1.079 173.833 174.900 0.020 0.000 0.976 151 G CA 0.365 45.460 45.100 -0.008 0.000 0.655 151 G HN 0.310 8.548 8.290 -0.053 0.020 0.533 152 S N 0.868 116.597 115.700 0.048 0.000 2.500 152 S HA 0.246 4.744 4.470 0.047 0.000 0.301 152 S C -1.311 173.340 174.600 0.086 0.000 1.092 152 S CA -1.023 57.215 58.200 0.063 0.000 1.030 152 S CB 3.185 66.426 63.200 0.070 0.000 1.031 152 S HN -0.404 7.740 8.310 0.058 0.201 0.483 153 V N 6.255 126.208 119.914 0.066 0.000 2.339 153 V HA 0.175 4.553 4.120 0.077 -0.213 0.261 153 V C -0.382 175.746 176.094 0.058 0.000 1.058 153 V CA 0.190 62.528 62.300 0.063 0.000 0.897 153 V CB 0.085 31.936 31.823 0.046 0.000 1.052 153 V HN 0.386 8.608 8.190 0.053 0.000 0.480 154 I N 9.609 130.216 120.570 0.062 0.000 2.532 154 I HA 0.290 4.762 4.170 0.044 -0.276 0.292 154 I C -0.451 175.682 176.117 0.028 0.000 1.014 154 I CA -0.693 60.632 61.300 0.042 0.000 1.340 154 I CB 1.771 39.788 38.000 0.027 0.000 1.422 154 I HN 0.758 9.016 8.210 0.079 0.000 0.528 155 T N 2.055 116.625 114.554 0.026 0.000 2.900 155 T HA 0.381 4.823 4.350 0.022 -0.078 0.295 155 T C -1.904 172.812 174.700 0.027 0.000 1.044 155 T CA -2.260 59.854 62.100 0.025 0.000 0.995 155 T CB 3.061 71.945 68.868 0.026 0.000 1.072 155 T HN 0.783 9.040 8.240 0.029 0.000 0.473 156 V N -0.925 119.007 119.914 0.031 0.000 2.555 156 V HA 0.868 5.186 4.120 0.045 -0.171 0.302 156 V C -1.211 174.910 176.094 0.046 0.000 1.038 156 V CA -3.464 58.863 62.300 0.045 0.000 0.887 156 V CB 2.676 34.535 31.823 0.060 0.000 0.991 156 V HN 0.129 8.336 8.190 0.028 0.000 0.434 157 E N 4.634 124.865 120.200 0.051 0.000 2.304 157 E HA 0.340 4.716 4.350 0.044 0.000 0.277 157 E C -1.054 175.579 176.600 0.054 0.000 0.898 157 E CA -1.658 54.769 56.400 0.046 0.000 0.764 157 E CB 3.431 33.151 29.700 0.034 0.000 1.216 157 E HN 0.895 9.287 8.360 0.054 0.000 0.419 158 R N 5.133 125.667 120.500 0.056 0.000 2.643 158 R HA -0.028 4.358 4.340 0.077 0.000 0.270 158 R C -0.851 175.471 176.300 0.038 0.000 1.061 158 R CA 0.246 56.381 56.100 0.059 0.000 1.107 158 R CB -0.030 30.304 30.300 0.057 0.000 0.999 158 R HN 0.361 8.662 8.270 0.051 0.000 0.460 159 D N 2.826 123.246 120.400 0.033 0.000 2.386 159 D HA 0.116 4.765 4.640 0.014 0.000 0.247 159 D C -1.311 174.992 176.300 0.004 0.000 1.336 159 D CA -0.379 53.632 54.000 0.018 0.000 0.976 159 D CB 1.765 42.578 40.800 0.021 0.000 1.257 159 D HN 0.137 8.532 8.370 0.042 0.000 0.570 160 D N 1.020 121.416 120.400 -0.006 0.000 2.274 160 D HA 0.072 4.694 4.640 -0.030 0.000 0.239 160 D C -0.967 175.320 176.300 -0.022 0.000 1.104 160 D CA -0.444 53.543 54.000 -0.023 0.000 0.840 160 D CB 0.574 41.355 40.800 -0.030 0.000 1.100 160 D HN 0.093 8.462 8.370 -0.003 0.000 0.477 161 N N 4.113 122.795 118.700 -0.029 0.000 2.844 161 N HA 0.352 5.079 4.740 -0.022 0.000 0.268 161 N C -1.963 173.527 175.510 -0.034 0.000 1.574 161 N CA -1.915 51.119 53.050 -0.026 0.000 0.838 161 N CB 0.440 38.914 38.487 -0.021 0.000 1.177 161 N HN 0.228 8.586 8.380 -0.037 0.000 0.495 162 P HA 0.231 4.623 4.420 -0.046 0.000 0.273 162 P C -1.914 175.368 177.300 -0.032 0.000 1.250 162 P CA -1.213 61.864 63.100 -0.039 0.000 0.793 162 P CB -0.516 31.162 31.700 -0.038 0.000 1.011 163 P HA 0.173 4.577 4.420 -0.025 0.000 0.273 163 P C -1.420 175.867 177.300 -0.022 0.000 1.250 163 P CA -1.152 61.932 63.100 -0.026 0.000 0.793 163 P CB -0.735 30.949 31.700 -0.027 0.000 1.011 164 P HA 0.103 4.515 4.420 -0.015 0.000 0.288 164 P C -0.152 177.139 177.300 -0.015 0.000 1.291 164 P CA -0.421 62.670 63.100 -0.015 0.000 0.766 164 P CB 0.458 32.150 31.700 -0.013 0.000 1.242 165 I N -5.945 114.618 120.570 -0.012 0.000 3.030 165 I HA 0.001 4.163 4.170 -0.013 0.000 0.270 165 I C 0.415 176.526 176.117 -0.011 0.000 1.211 165 I CA 0.348 61.641 61.300 -0.012 0.000 1.479 165 I CB -0.331 37.663 38.000 -0.010 0.000 1.105 165 I HN -0.220 7.983 8.210 -0.011 0.000 0.447 166 R N 0.000 120.494 120.500 -0.011 0.000 2.786 166 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 166 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 166 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 166 R HN 0.000 8.264 8.270 -0.011 0.000 0.535