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 2jxj_1_A DATA FIRST_RESID 80 DATA SEQUENCE GPLGSRVRLD FLDQLAKFWE LQGSTLKIPV VERKILDLYA LSKIVASKGG DATA SEQUENCE FEMVTKEKKW SKVGSRLGYL PGKGTGSLLK SHYERILYPY ELFQSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 80 G C 0.000 174.899 174.900 -0.001 0.000 0.946 80 G CA 0.000 45.100 45.100 0.000 0.000 0.502 81 P HA 0.101 4.519 4.420 -0.004 0.000 0.273 81 P C -0.767 176.529 177.300 -0.006 0.000 1.319 81 P CA -0.467 62.631 63.100 -0.004 0.000 0.885 81 P CB 0.089 31.786 31.700 -0.005 0.000 1.015 82 L N 5.166 126.385 121.223 -0.006 0.000 2.404 82 L HA 0.037 4.369 4.340 -0.013 0.000 0.277 82 L C 0.630 177.491 176.870 -0.015 0.000 1.184 82 L CA -0.238 54.596 54.840 -0.011 0.000 1.013 82 L CB -1.319 40.737 42.059 -0.006 0.000 1.318 82 L HN 0.142 8.370 8.230 -0.004 0.000 0.435 83 G N 2.844 111.634 108.800 -0.017 0.000 2.620 83 G HA2 0.097 4.048 3.960 -0.016 0.000 0.200 83 G HA3 0.097 4.047 3.960 -0.016 0.000 0.200 83 G C -0.507 174.377 174.900 -0.027 0.000 1.710 83 G CA 0.163 45.252 45.100 -0.018 0.000 0.919 83 G HN -0.442 7.839 8.290 -0.016 0.000 0.455 84 S N -0.261 115.422 115.700 -0.028 0.000 2.809 84 S HA 0.205 4.645 4.470 -0.050 0.000 0.248 84 S C 0.590 175.165 174.600 -0.042 0.000 1.071 84 S CA -0.102 58.076 58.200 -0.037 0.000 1.059 84 S CB 0.280 63.465 63.200 -0.025 0.000 0.923 84 S HN 0.216 8.512 8.310 -0.023 0.000 0.516 85 R N 2.132 122.606 120.500 -0.042 0.000 2.057 85 R HA -0.199 4.125 4.340 -0.026 0.000 0.229 85 R C 1.258 177.524 176.300 -0.056 0.000 1.136 85 R CA 4.042 60.119 56.100 -0.037 0.000 0.952 85 R CB -0.273 30.011 30.300 -0.028 0.000 0.848 85 R HN 0.197 8.443 8.270 -0.040 0.000 0.430 86 V N -1.925 117.931 119.914 -0.097 0.000 2.407 86 V HA -0.217 3.844 4.120 -0.099 0.000 0.248 86 V C 1.491 177.457 176.094 -0.213 0.000 1.055 86 V CA 2.553 64.755 62.300 -0.163 0.000 1.049 86 V CB -0.933 30.734 31.823 -0.259 0.000 0.662 86 V HN -0.246 7.889 8.190 -0.092 0.000 0.455 87 R N -1.125 119.253 120.500 -0.202 0.000 2.083 87 R HA -0.363 3.824 4.340 -0.254 0.000 0.237 87 R C 2.466 178.759 176.300 -0.012 0.000 1.137 87 R CA 3.791 59.804 56.100 -0.146 0.000 0.951 87 R CB -0.388 29.858 30.300 -0.090 0.000 0.851 87 R HN -0.019 8.135 8.270 -0.169 0.014 0.434 88 L N -1.130 120.087 121.223 -0.010 0.000 2.027 88 L HA -0.389 3.970 4.340 0.032 0.000 0.206 88 L C 2.049 178.941 176.870 0.036 0.000 1.074 88 L CA 2.901 57.752 54.840 0.019 0.000 0.745 88 L CB -0.454 41.607 42.059 0.004 0.000 0.898 88 L HN -0.652 7.557 8.230 -0.034 0.000 0.433 89 D N -0.890 119.524 120.400 0.023 0.000 2.123 89 D HA -0.328 4.321 4.640 0.015 0.000 0.196 89 D C 2.367 178.701 176.300 0.056 0.000 0.992 89 D CA 4.097 58.113 54.000 0.027 0.000 0.833 89 D CB -0.316 40.492 40.800 0.013 0.000 0.954 89 D HN -0.375 7.994 8.370 -0.001 0.000 0.455 90 F N 1.161 121.078 119.950 -0.055 0.000 2.102 90 F HA -0.422 4.126 4.527 0.036 0.000 0.298 90 F C 1.095 176.892 175.800 -0.006 0.000 1.105 90 F CA 3.734 61.732 58.000 -0.002 0.000 1.239 90 F CB 0.287 39.294 39.000 0.010 0.000 0.991 90 F HN -0.189 8.207 8.300 0.160 0.000 0.474 91 L N -1.930 119.452 121.223 0.265 0.000 2.131 91 L HA -0.530 3.932 4.340 0.202 0.000 0.210 91 L C 1.912 178.796 176.870 0.023 0.000 1.092 91 L CA 3.074 58.005 54.840 0.151 0.000 0.759 91 L CB -0.689 41.446 42.059 0.126 0.000 0.903 91 L HN -0.309 8.084 8.230 0.272 0.000 0.435 92 D N -1.925 118.481 120.400 0.010 0.000 2.144 92 D HA -0.342 4.304 4.640 0.009 0.000 0.199 92 D C 2.160 178.439 176.300 -0.035 0.000 0.984 92 D CA 3.610 57.607 54.000 -0.005 0.000 0.834 92 D CB -0.160 40.641 40.800 0.001 0.000 0.955 92 D HN -0.055 8.220 8.370 0.034 0.115 0.465 93 Q N -1.092 118.645 119.800 -0.106 0.000 2.046 93 Q HA -0.219 4.098 4.340 -0.038 0.000 0.200 93 Q C 2.651 178.544 176.000 -0.178 0.000 0.975 93 Q CA 2.337 58.064 55.803 -0.127 0.000 0.836 93 Q CB -0.330 28.289 28.738 -0.200 0.000 0.896 93 Q HN -0.610 7.479 8.270 -0.129 0.103 0.428 94 L N 0.571 121.542 121.223 -0.419 0.000 2.056 94 L HA -0.368 3.412 4.340 -0.933 0.000 0.207 94 L C 1.519 178.407 176.870 0.030 0.000 1.078 94 L CA 2.899 57.451 54.840 -0.480 0.000 0.749 94 L CB -0.552 41.247 42.059 -0.433 0.000 0.901 94 L HN -0.358 7.618 8.230 -0.423 0.000 0.433 95 A N -1.877 120.961 122.820 0.030 0.000 1.930 95 A HA -0.280 4.114 4.320 0.123 0.000 0.217 95 A C 2.263 179.911 177.584 0.106 0.000 1.175 95 A CA 3.209 55.298 52.037 0.087 0.000 0.627 95 A CB -0.689 18.339 19.000 0.046 0.000 0.815 95 A HN 0.555 8.579 8.150 -0.024 0.111 0.443 96 K N -1.223 119.225 120.400 0.080 0.000 2.076 96 K HA -0.178 4.350 4.320 0.061 -0.171 0.204 96 K C 2.380 179.045 176.600 0.108 0.000 1.051 96 K CA 2.793 59.127 56.287 0.079 0.000 0.949 96 K CB 0.026 32.563 32.500 0.062 0.000 0.726 96 K HN -0.372 7.805 8.250 0.048 0.102 0.443 97 F N 0.956 120.877 119.950 -0.049 0.000 2.102 97 F HA -0.365 4.073 4.527 -0.149 0.000 0.298 97 F C 1.768 177.452 175.800 -0.194 0.000 1.105 97 F CA 3.447 61.365 58.000 -0.138 0.000 1.239 97 F CB 0.010 38.960 39.000 -0.082 0.000 0.991 97 F HN 0.032 8.356 8.300 0.232 0.115 0.474 98 W N -2.975 118.298 121.300 -0.046 0.000 2.402 98 W HA -0.250 4.493 4.660 -0.217 -0.213 0.286 98 W C 2.321 178.771 176.519 -0.116 0.000 1.221 98 W CA 2.643 59.919 57.345 -0.115 0.000 1.257 98 W CB 0.232 29.682 29.460 -0.016 0.000 1.120 98 W HN -0.292 8.066 8.180 0.296 0.000 0.551 99 E N -0.713 119.576 120.200 0.149 0.000 2.118 99 E HA -0.474 3.934 4.350 0.097 0.000 0.195 99 E C 2.353 178.958 176.600 0.008 0.000 0.992 99 E CA 3.041 59.486 56.400 0.075 0.000 0.804 99 E CB -0.391 29.341 29.700 0.053 0.000 0.741 99 E HN -0.605 7.756 8.360 0.164 0.097 0.458 100 L N -2.662 118.516 121.223 -0.076 0.000 2.127 100 L HA -0.312 3.986 4.340 -0.070 0.000 0.211 100 L C 2.216 179.022 176.870 -0.106 0.000 1.089 100 L CA 2.261 57.028 54.840 -0.122 0.000 0.757 100 L CB -0.185 41.734 42.059 -0.234 0.000 0.899 100 L HN -0.590 7.564 8.230 -0.104 0.014 0.434 101 Q N -2.065 117.674 119.800 -0.102 0.000 2.096 101 Q HA -0.063 4.251 4.340 -0.044 0.000 0.197 101 Q C 1.093 177.127 176.000 0.057 0.000 0.964 101 Q CA 0.913 56.708 55.803 -0.015 0.000 0.838 101 Q CB 0.815 29.587 28.738 0.055 0.000 0.906 101 Q HN -0.350 7.702 8.270 -0.128 0.141 0.444 102 G N -4.557 104.294 108.800 0.086 0.000 2.145 102 G HA2 -0.272 3.719 3.960 0.052 0.000 0.145 102 G HA3 -0.272 3.721 3.960 0.055 0.000 0.145 102 G C -0.186 174.766 174.900 0.087 0.000 1.017 102 G CA -0.055 45.088 45.100 0.071 0.000 0.682 102 G HN -0.365 7.989 8.290 0.106 0.000 0.504 103 S N 0.168 115.950 115.700 0.138 0.000 2.483 103 S HA 0.083 4.580 4.470 0.046 0.000 0.221 103 S C -0.890 173.713 174.600 0.005 0.000 1.030 103 S CA 0.542 58.786 58.200 0.072 0.000 0.925 103 S CB 0.869 64.112 63.200 0.072 0.000 0.795 103 S HN -0.479 7.955 8.310 0.208 0.000 0.511 104 T N 0.719 115.300 114.554 0.045 0.000 0.915 104 T HA -0.384 3.992 4.350 0.043 0.000 0.734 104 T C -1.405 173.270 174.700 -0.041 0.000 0.985 104 T CA 0.820 62.929 62.100 0.015 0.000 3.878 104 T CB -0.183 68.686 68.868 0.002 0.000 2.195 104 T HN -0.321 7.982 8.240 0.105 0.000 0.387 105 L N 3.880 125.091 121.223 -0.021 0.000 2.499 105 L HA -0.088 4.141 4.340 -0.185 0.000 0.273 105 L C -1.161 175.674 176.870 -0.057 0.000 1.195 105 L CA 1.138 55.934 54.840 -0.073 0.000 0.882 105 L CB 0.747 42.804 42.059 -0.003 0.000 1.133 105 L HN 0.215 8.467 8.230 0.037 0.000 0.483 106 K N 5.525 125.876 120.400 -0.082 0.000 2.397 106 K HA 0.284 4.582 4.320 -0.036 0.000 0.253 106 K C -1.099 175.470 176.600 -0.052 0.000 0.932 106 K CA -1.143 55.111 56.287 -0.054 0.000 0.795 106 K CB 2.281 34.748 32.500 -0.054 0.000 1.159 106 K HN -0.121 8.054 8.250 -0.125 0.000 0.424 107 I N 0.794 121.340 120.570 -0.040 0.000 2.282 107 I HA 0.342 4.477 4.170 -0.059 0.000 0.290 107 I C -0.849 175.223 176.117 -0.075 0.000 1.090 107 I CA -2.569 58.701 61.300 -0.050 0.000 1.231 107 I CB -0.726 37.260 38.000 -0.023 0.000 1.434 107 I HN 0.007 8.199 8.210 -0.029 0.000 0.487 108 P HA 0.050 4.427 4.420 -0.073 0.000 0.271 108 P C -1.503 175.706 177.300 -0.151 0.000 1.216 108 P CA -0.547 62.459 63.100 -0.156 0.000 0.776 108 P CB 0.753 32.273 31.700 -0.299 0.000 0.881 109 V N 1.810 121.681 119.914 -0.071 0.000 2.439 109 V HA 0.226 4.436 4.120 -0.041 -0.115 0.282 109 V C -0.006 176.073 176.094 -0.026 0.000 1.039 109 V CA -0.665 61.612 62.300 -0.039 0.000 0.913 109 V CB 1.157 32.974 31.823 -0.012 0.000 0.983 109 V HN 0.007 8.172 8.190 -0.042 0.000 0.460 110 V N 7.583 127.484 119.914 -0.022 0.000 2.531 110 V HA 0.139 4.246 4.120 -0.022 0.000 0.301 110 V C -0.588 175.499 176.094 -0.013 0.000 1.034 110 V CA -1.184 61.093 62.300 -0.038 0.000 0.865 110 V CB 2.430 34.183 31.823 -0.117 0.000 0.995 110 V HN 0.709 8.895 8.190 -0.006 0.000 0.424 111 E N 5.532 125.724 120.200 -0.014 0.000 2.513 111 E HA -0.426 3.931 4.350 0.012 0.000 0.257 111 E C -1.033 175.595 176.600 0.048 0.000 1.098 111 E CA 1.142 57.556 56.400 0.024 0.000 0.752 111 E CB -1.095 28.642 29.700 0.062 0.000 1.324 111 E HN 0.620 8.965 8.360 -0.025 0.000 0.403 112 R N -6.626 113.892 120.500 0.030 0.000 3.651 112 R HA -0.332 4.021 4.340 0.020 0.000 0.292 112 R C -1.131 175.194 176.300 0.041 0.000 1.161 112 R CA 0.932 57.050 56.100 0.029 0.000 0.787 112 R CB -1.124 29.192 30.300 0.026 0.000 1.249 112 R HN 0.328 8.598 8.270 0.018 0.011 0.476 113 K N -2.714 117.720 120.400 0.056 0.000 2.495 113 K HA 0.237 4.586 4.320 0.048 0.000 0.268 113 K C -1.549 175.089 176.600 0.064 0.000 1.008 113 K CA -2.004 54.325 56.287 0.070 0.000 0.882 113 K CB 4.081 36.652 32.500 0.118 0.000 1.443 113 K HN -0.553 7.587 8.250 0.052 0.142 0.447 114 I N -0.176 120.428 120.570 0.057 0.000 2.519 114 I HA -0.167 4.012 4.170 0.015 0.000 0.287 114 I C -0.611 175.549 176.117 0.072 0.000 1.047 114 I CA 0.080 61.404 61.300 0.039 0.000 1.381 114 I CB 0.486 38.501 38.000 0.025 0.000 1.417 114 I HN 0.106 8.347 8.210 0.052 0.000 0.540 115 L N 7.210 128.452 121.223 0.032 0.000 2.315 115 L HA -0.019 4.421 4.340 0.166 0.000 0.283 115 L C -0.196 176.717 176.870 0.072 0.000 1.089 115 L CA -1.001 53.874 54.840 0.059 0.000 0.833 115 L CB -1.084 40.926 42.059 -0.081 0.000 1.170 115 L HN 0.041 8.261 8.230 -0.017 0.000 0.442 116 D N 5.726 126.191 120.400 0.108 0.000 2.364 116 D HA -0.117 4.554 4.640 0.052 0.000 0.236 116 D C -0.306 176.040 176.300 0.077 0.000 1.221 116 D CA 0.880 54.922 54.000 0.069 0.000 0.891 116 D CB 1.691 42.516 40.800 0.041 0.000 1.190 116 D HN -0.061 8.412 8.370 0.171 0.000 0.449 117 L N -3.689 117.570 121.223 0.061 0.000 2.603 117 L HA 0.214 4.635 4.340 0.136 0.000 0.189 117 L C 1.107 177.964 176.870 -0.021 0.000 1.082 117 L CA 0.937 55.828 54.840 0.085 0.000 0.921 117 L CB -0.112 42.031 42.059 0.141 0.000 1.694 117 L HN -0.138 8.119 8.230 0.045 0.000 0.491 118 Y N 1.731 121.867 120.300 -0.272 0.000 2.097 118 Y HA -0.509 3.640 4.550 -0.669 0.000 0.282 118 Y C 1.327 177.097 175.900 -0.216 0.000 1.152 118 Y CA 4.461 62.309 58.100 -0.420 0.000 1.136 118 Y CB -0.078 38.135 38.460 -0.412 0.000 0.975 118 Y HN 0.044 8.335 8.280 0.019 0.000 0.498 119 A N -2.775 120.019 122.820 -0.043 0.000 1.898 119 A HA -0.280 3.972 4.320 -0.114 0.000 0.216 119 A C 1.661 179.159 177.584 -0.144 0.000 1.181 119 A CA 3.195 55.180 52.037 -0.088 0.000 0.620 119 A CB -1.082 17.899 19.000 -0.033 0.000 0.819 119 A HN -0.460 7.892 8.150 0.043 -0.175 0.442 120 L N -2.640 118.503 121.223 -0.134 0.000 2.083 120 L HA -0.305 3.938 4.340 -0.163 0.000 0.209 120 L C 1.866 178.494 176.870 -0.403 0.000 1.083 120 L CA 2.824 57.536 54.840 -0.213 0.000 0.752 120 L CB -0.370 41.593 42.059 -0.160 0.000 0.899 120 L HN -0.262 7.919 8.230 -0.081 0.000 0.433 121 S N -1.560 113.952 115.700 -0.313 0.000 2.383 121 S HA -0.335 3.958 4.470 -0.295 0.000 0.227 121 S C 1.958 176.493 174.600 -0.109 0.000 1.026 121 S CA 3.412 61.522 58.200 -0.149 0.000 0.981 121 S CB -0.260 63.000 63.200 0.099 0.000 0.818 121 S HN 0.126 8.294 8.310 -0.215 0.012 0.472 122 K N 1.246 121.526 120.400 -0.200 0.000 2.057 122 K HA -0.293 3.950 4.320 -0.128 0.000 0.206 122 K C 2.275 178.793 176.600 -0.138 0.000 1.050 122 K CA 3.293 59.479 56.287 -0.168 0.000 0.935 122 K CB -0.101 32.272 32.500 -0.212 0.000 0.715 122 K HN -0.724 7.285 8.250 -0.264 0.082 0.439 123 I N -0.783 119.686 120.570 -0.169 0.000 2.208 123 I HA -0.394 3.685 4.170 -0.151 0.000 0.245 123 I C 2.392 178.368 176.117 -0.235 0.000 1.097 123 I CA 3.816 65.007 61.300 -0.182 0.000 1.363 123 I CB -0.138 37.754 38.000 -0.180 0.000 1.051 123 I HN -0.063 8.037 8.210 -0.184 0.000 0.413 124 V N -0.537 119.222 119.914 -0.259 0.000 2.261 124 V HA -0.602 3.181 4.120 -0.561 0.000 0.246 124 V C 1.473 177.498 176.094 -0.116 0.000 1.047 124 V CA 4.854 66.981 62.300 -0.287 0.000 1.015 124 V CB -0.363 31.418 31.823 -0.070 0.000 0.642 124 V HN -0.648 7.380 8.190 -0.255 0.009 0.446 125 A N -1.089 121.733 122.820 0.004 0.000 1.883 125 A HA -0.337 4.119 4.320 0.099 -0.076 0.217 125 A C 2.318 179.888 177.584 -0.025 0.000 1.186 125 A CA 2.932 54.993 52.037 0.041 0.000 0.624 125 A CB -0.631 18.404 19.000 0.059 0.000 0.822 125 A HN -0.511 7.647 8.150 0.014 0.000 0.444 126 S N -1.942 113.719 115.700 -0.065 0.000 2.440 126 S HA -0.257 4.183 4.470 -0.050 0.000 0.238 126 S C 1.328 175.872 174.600 -0.094 0.000 1.010 126 S CA 2.921 61.077 58.200 -0.073 0.000 0.972 126 S CB -0.070 63.079 63.200 -0.086 0.000 0.774 126 S HN -0.084 8.180 8.310 -0.077 0.000 0.501 127 K N -1.379 118.937 120.400 -0.140 0.000 2.262 127 K HA 0.048 4.278 4.320 -0.150 0.000 0.200 127 K C -0.043 176.487 176.600 -0.117 0.000 1.049 127 K CA 0.098 56.280 56.287 -0.174 0.000 0.979 127 K CB 0.789 33.096 32.500 -0.322 0.000 0.773 127 K HN -0.514 7.465 8.250 -0.157 0.176 0.474 128 G N -3.524 105.235 108.800 -0.068 0.000 2.370 128 G HA2 -0.091 3.871 3.960 0.004 0.000 0.225 128 G HA3 -0.091 3.859 3.960 -0.016 0.000 0.225 128 G C -0.060 174.877 174.900 0.062 0.000 1.109 128 G CA -0.469 44.626 45.100 -0.007 0.000 0.871 128 G HN -0.461 7.668 8.290 -0.066 0.121 0.498 129 G N 0.763 109.624 108.800 0.101 0.000 4.526 129 G HA2 -0.413 3.698 3.960 0.251 0.000 0.217 129 G HA3 -0.413 3.692 3.960 0.242 0.000 0.217 129 G C -2.066 173.082 174.900 0.413 0.000 1.428 129 G CA 1.423 46.669 45.100 0.243 0.000 0.928 129 G HN -0.188 8.017 8.290 0.058 0.120 0.639 130 F N 0.568 120.608 119.950 0.151 0.000 1.718 130 F HA 0.052 4.634 4.527 0.092 0.000 0.321 130 F C -0.664 175.232 175.800 0.161 0.000 1.131 130 F CA 1.162 59.268 58.000 0.176 0.000 1.246 130 F CB 0.762 39.906 39.000 0.240 0.000 1.766 130 F HN -0.520 7.890 8.300 0.277 0.056 0.307 131 E N 0.608 121.108 120.200 0.500 0.000 2.118 131 E HA -0.368 4.257 4.350 0.459 0.000 0.195 131 E C 1.840 178.545 176.600 0.174 0.000 0.992 131 E CA 3.713 60.321 56.400 0.347 0.000 0.804 131 E CB -0.169 29.676 29.700 0.241 0.000 0.741 131 E HN 0.241 8.892 8.360 0.484 0.000 0.458 132 M N -2.656 116.998 119.600 0.090 0.000 2.213 132 M HA -0.289 4.207 4.480 0.026 0.000 0.263 132 M C 2.343 178.591 176.300 -0.087 0.000 1.062 132 M CA 3.473 58.775 55.300 0.004 0.000 1.105 132 M CB -0.361 32.229 32.600 -0.017 0.000 1.385 132 M HN -0.564 7.785 8.290 0.118 0.011 0.417 133 V N -0.333 119.447 119.914 -0.222 0.000 2.307 133 V HA -0.434 3.406 4.120 -0.466 0.000 0.245 133 V C 1.830 177.778 176.094 -0.245 0.000 1.045 133 V CA 4.742 66.724 62.300 -0.531 0.000 1.024 133 V CB -0.752 30.219 31.823 -1.419 0.000 0.651 133 V HN -0.367 7.577 8.190 -0.185 0.134 0.449 134 T N 1.007 115.632 114.554 0.118 0.000 2.857 134 T HA -0.327 4.310 4.350 0.477 0.000 0.266 134 T C 1.314 176.107 174.700 0.155 0.000 1.048 134 T CA 3.717 66.009 62.100 0.319 0.000 1.139 134 T CB -0.453 68.649 68.868 0.390 0.000 0.874 134 T HN -0.554 7.777 8.240 0.152 0.000 0.455 135 K N -0.776 119.685 120.400 0.102 0.000 2.097 135 K HA -0.231 4.135 4.320 0.076 0.000 0.206 135 K C 1.784 178.406 176.600 0.037 0.000 1.049 135 K CA 2.176 58.503 56.287 0.067 0.000 0.933 135 K CB 0.135 32.668 32.500 0.055 0.000 0.717 135 K HN -0.287 8.026 8.250 0.105 0.000 0.442 136 E N -4.859 115.345 120.200 0.006 0.000 2.452 136 E HA 0.043 4.392 4.350 -0.001 0.000 0.197 136 E C -0.692 175.906 176.600 -0.003 0.000 1.022 136 E CA 0.032 56.425 56.400 -0.012 0.000 0.890 136 E CB 0.875 30.546 29.700 -0.048 0.000 0.918 136 E HN -0.637 7.704 8.360 -0.012 0.012 0.496 137 K N -2.916 117.499 120.400 0.024 0.000 3.167 137 K HA -0.350 4.079 4.320 0.166 -0.009 0.272 137 K C -0.495 176.119 176.600 0.023 0.000 1.137 137 K CA 0.950 57.281 56.287 0.073 0.000 0.800 137 K CB -2.036 30.503 32.500 0.064 0.000 1.253 137 K HN 0.124 8.153 8.250 0.034 0.241 0.497 138 K N -3.501 116.844 120.400 -0.092 0.000 2.437 138 K HA 0.054 4.335 4.320 -0.066 0.000 0.198 138 K C 0.851 177.351 176.600 -0.166 0.000 1.024 138 K CA 0.562 56.766 56.287 -0.139 0.000 1.148 138 K CB -0.741 31.636 32.500 -0.205 0.000 0.860 138 K HN -0.093 8.061 8.250 -0.159 0.000 0.515 139 W N -0.236 121.013 121.300 -0.085 0.000 2.402 139 W HA -0.288 4.294 4.660 -0.131 0.000 0.286 139 W C 1.186 177.673 176.519 -0.052 0.000 1.221 139 W CA 3.386 60.672 57.345 -0.098 0.000 1.257 139 W CB -0.165 29.228 29.460 -0.111 0.000 1.120 139 W HN -0.004 8.152 8.180 0.117 0.094 0.551 140 S N -1.228 114.582 115.700 0.183 0.000 2.368 140 S HA -0.373 4.180 4.470 0.138 0.000 0.225 140 S C 1.639 176.290 174.600 0.085 0.000 1.030 140 S CA 4.412 62.684 58.200 0.120 0.000 0.999 140 S CB -0.662 62.585 63.200 0.079 0.000 0.844 140 S HN -0.083 8.308 8.310 0.168 0.019 0.459 141 K N -0.006 120.415 120.400 0.035 0.000 2.148 141 K HA -0.192 4.134 4.320 0.010 0.000 0.204 141 K C 2.123 178.722 176.600 -0.001 0.000 1.050 141 K CA 2.486 58.773 56.287 0.000 0.000 0.942 141 K CB -0.695 31.780 32.500 -0.041 0.000 0.724 141 K HN -0.415 7.838 8.250 0.020 0.009 0.446 142 V N -1.022 118.896 119.914 0.007 0.000 2.295 142 V HA -0.443 3.646 4.120 -0.050 0.000 0.246 142 V C 1.946 178.091 176.094 0.085 0.000 1.049 142 V CA 4.934 67.240 62.300 0.010 0.000 1.024 142 V CB -0.228 31.609 31.823 0.024 0.000 0.648 142 V HN -0.805 7.263 8.190 0.011 0.129 0.447 143 G N -2.880 106.034 108.800 0.190 0.000 2.408 143 G HA2 -0.287 3.948 3.960 0.457 0.000 0.217 143 G HA3 -0.287 3.943 3.960 0.450 0.000 0.217 143 G C 1.196 176.224 174.900 0.213 0.000 1.150 143 G CA 2.117 47.436 45.100 0.365 0.000 0.776 143 G HN -0.490 7.916 8.290 0.193 0.000 0.542 144 S N 2.193 117.966 115.700 0.122 0.000 2.382 144 S HA -0.165 4.343 4.470 0.063 0.000 0.228 144 S C 1.961 176.530 174.600 -0.051 0.000 1.027 144 S CA 3.084 61.308 58.200 0.039 0.000 0.991 144 S CB -0.465 62.757 63.200 0.036 0.000 0.823 144 S HN -0.361 8.023 8.310 0.124 0.000 0.469 145 R N -0.683 119.786 120.500 -0.053 0.000 2.120 145 R HA -0.193 4.105 4.340 -0.070 0.000 0.234 145 R C 1.428 177.645 176.300 -0.139 0.000 1.123 145 R CA 2.021 58.073 56.100 -0.081 0.000 0.975 145 R CB 0.047 30.307 30.300 -0.067 0.000 0.866 145 R HN -0.426 7.822 8.270 -0.021 0.010 0.446 146 L N -3.645 117.447 121.223 -0.219 0.000 2.005 146 L HA -0.170 4.033 4.340 -0.229 0.000 0.207 146 L C 1.373 177.983 176.870 -0.434 0.000 1.072 146 L CA 1.520 56.146 54.840 -0.357 0.000 0.744 146 L CB 0.539 42.267 42.059 -0.551 0.000 0.895 146 L HN -0.746 7.247 8.230 -0.178 0.130 0.433 147 G N -5.105 103.358 108.800 -0.562 0.000 2.500 147 G HA2 -0.158 3.681 3.960 -0.201 0.000 0.227 147 G HA3 -0.158 3.624 3.960 -0.298 0.000 0.227 147 G C -1.079 173.631 174.900 -0.316 0.000 1.157 147 G CA -0.436 44.450 45.100 -0.357 0.000 0.945 147 G HN -0.726 7.176 8.290 -0.646 0.000 0.518 148 Y N -0.051 120.252 120.300 0.006 0.000 2.341 148 Y HA 0.219 4.775 4.550 0.009 0.000 0.337 148 Y C -0.145 175.759 175.900 0.008 0.000 1.014 148 Y CA -1.546 56.560 58.100 0.010 0.000 1.111 148 Y CB 0.714 39.184 38.460 0.016 0.000 1.194 148 Y HN -0.856 7.290 8.280 -0.224 0.000 0.462 149 L N 4.319 125.644 121.223 0.169 0.000 2.397 149 L HA 0.156 4.539 4.340 0.071 0.000 0.271 149 L C -1.215 175.704 176.870 0.081 0.000 1.148 149 L CA -1.806 53.089 54.840 0.092 0.000 0.825 149 L CB -0.390 41.708 42.059 0.065 0.000 1.117 149 L HN 0.571 8.916 8.230 0.190 0.000 0.456 150 P HA -0.102 4.348 4.420 0.050 0.000 0.248 150 P C -1.044 176.275 177.300 0.032 0.000 1.254 150 P CA 0.288 63.414 63.100 0.043 0.000 1.252 150 P CB -0.889 30.830 31.700 0.031 0.000 1.465 151 G N 1.449 110.267 108.800 0.029 0.000 2.782 151 G HA2 0.130 4.098 3.960 0.013 0.000 0.201 151 G HA3 0.130 4.095 3.960 0.008 0.000 0.201 151 G C 0.018 174.921 174.900 0.004 0.000 1.374 151 G CA -1.176 43.932 45.100 0.013 0.000 1.039 151 G HN -0.231 8.081 8.290 0.038 0.000 0.576 152 K N -0.530 119.867 120.400 -0.006 0.000 1.963 152 K HA -0.077 4.239 4.320 -0.006 0.000 0.216 152 K C 0.753 177.345 176.600 -0.013 0.000 1.045 152 K CA 1.236 57.517 56.287 -0.010 0.000 0.954 152 K CB 0.223 32.713 32.500 -0.017 0.000 0.732 152 K HN 0.279 8.524 8.250 -0.009 0.000 0.442 153 G N -1.176 107.609 108.800 -0.025 0.000 3.982 153 G HA2 0.223 4.174 3.960 -0.014 0.000 0.274 153 G HA3 0.223 4.164 3.960 -0.031 0.000 0.274 153 G C 0.005 174.873 174.900 -0.053 0.000 1.847 153 G CA -0.074 45.008 45.100 -0.029 0.000 0.608 153 G HN -0.411 7.859 8.290 -0.033 0.000 0.407 154 T N 4.422 118.940 114.554 -0.060 0.000 2.962 154 T HA -0.364 3.908 4.350 -0.131 0.000 0.270 154 T C 1.572 176.215 174.700 -0.095 0.000 1.088 154 T CA 3.129 65.160 62.100 -0.116 0.000 1.127 154 T CB 0.245 68.998 68.868 -0.191 0.000 0.883 154 T HN 0.084 8.302 8.240 -0.037 0.000 0.493 155 G N 0.809 109.585 108.800 -0.039 0.000 2.442 155 G HA2 -0.240 3.735 3.960 0.024 0.000 0.219 155 G HA3 -0.240 3.732 3.960 0.020 0.000 0.219 155 G C 1.410 176.225 174.900 -0.143 0.000 1.141 155 G CA 1.820 46.905 45.100 -0.025 0.000 0.763 155 G HN 0.234 8.477 8.290 -0.018 0.036 0.554 156 S N 1.841 117.459 115.700 -0.136 0.000 2.383 156 S HA -0.208 4.128 4.470 -0.223 0.000 0.227 156 S C 1.862 176.337 174.600 -0.208 0.000 1.026 156 S CA 3.619 61.712 58.200 -0.178 0.000 0.981 156 S CB -0.015 63.110 63.200 -0.126 0.000 0.818 156 S HN -0.664 7.575 8.310 -0.096 0.014 0.472 157 L N 1.475 122.590 121.223 -0.181 0.000 2.109 157 L HA -0.222 3.925 4.340 -0.320 0.000 0.207 157 L C 1.736 178.514 176.870 -0.154 0.000 1.086 157 L CA 2.977 57.684 54.840 -0.222 0.000 0.760 157 L CB -0.083 41.892 42.059 -0.140 0.000 0.910 157 L HN -0.843 7.189 8.230 -0.147 0.110 0.437 158 L N -0.804 120.368 121.223 -0.084 0.000 2.046 158 L HA -0.538 3.887 4.340 0.141 0.000 0.208 158 L C 2.183 178.999 176.870 -0.091 0.000 1.077 158 L CA 3.748 58.591 54.840 0.006 0.000 0.747 158 L CB -0.844 41.240 42.059 0.042 0.000 0.896 158 L HN 0.304 8.467 8.230 -0.112 0.000 0.432 159 K N -0.704 119.457 120.400 -0.398 0.000 2.026 159 K HA -0.410 3.383 4.320 -0.878 0.000 0.208 159 K C 2.638 179.131 176.600 -0.178 0.000 1.048 159 K CA 3.825 59.749 56.287 -0.605 0.000 0.929 159 K CB -0.245 31.730 32.500 -0.874 0.000 0.713 159 K HN -0.221 7.786 8.250 -0.406 0.000 0.439 160 S N -1.365 114.223 115.700 -0.187 0.000 2.368 160 S HA -0.273 4.134 4.470 -0.105 0.000 0.224 160 S C 0.905 175.471 174.600 -0.057 0.000 1.029 160 S CA 3.197 61.310 58.200 -0.146 0.000 0.988 160 S CB 0.209 63.270 63.200 -0.232 0.000 0.838 160 S HN -0.630 7.532 8.310 -0.246 0.000 0.462 161 H N -0.533 118.539 119.070 0.002 0.000 2.321 161 H HA -0.167 4.404 4.556 0.024 0.000 0.300 161 H C 1.884 177.303 175.328 0.152 0.000 1.087 161 H CA 2.807 58.887 56.048 0.052 0.000 1.319 161 H CB 0.425 30.215 29.762 0.047 0.000 1.379 161 H HN -0.109 8.005 8.280 -0.095 0.110 0.501 162 Y N 0.260 120.676 120.300 0.193 0.000 2.163 162 Y HA -0.290 4.414 4.550 0.256 0.000 0.288 162 Y C 0.024 176.083 175.900 0.265 0.000 1.136 162 Y CA 1.532 59.775 58.100 0.238 0.000 1.147 162 Y CB 0.738 39.356 38.460 0.263 0.000 0.987 162 Y HN 0.499 8.885 8.280 0.363 0.113 0.509 163 E N -2.355 117.880 120.200 0.058 0.000 2.110 163 E HA 0.044 4.320 4.350 -0.124 0.000 0.300 163 E C -0.370 176.238 176.600 0.013 0.000 1.278 163 E CA 0.083 56.429 56.400 -0.090 0.000 1.365 163 E CB -0.992 28.560 29.700 -0.246 0.000 1.283 163 E HN -0.123 8.224 8.360 0.160 0.109 0.490 164 R N 0.493 121.040 120.500 0.078 0.000 2.303 164 R HA 0.081 4.460 4.340 0.065 0.000 0.058 164 R C -0.080 176.256 176.300 0.060 0.000 0.827 164 R CA 1.376 57.514 56.100 0.064 0.000 2.966 164 R CB 1.869 32.187 30.300 0.030 0.000 1.253 164 R HN -0.021 8.260 8.270 0.104 0.051 0.527 165 I N -3.591 117.035 120.570 0.094 0.000 4.046 165 I HA 0.080 4.181 4.170 -0.116 0.000 0.285 165 I C 0.556 176.865 176.117 0.319 0.000 1.183 165 I CA 1.316 62.643 61.300 0.045 0.000 1.337 165 I CB 1.911 39.857 38.000 -0.090 0.000 1.478 165 I HN -0.709 7.580 8.210 0.132 0.000 0.452 166 L N 0.637 122.046 121.223 0.309 0.000 2.049 166 L HA -0.283 4.340 4.340 0.470 0.000 0.203 166 L C 1.332 178.431 176.870 0.382 0.000 1.074 166 L CA 2.844 57.937 54.840 0.423 0.000 0.749 166 L CB -0.265 42.117 42.059 0.538 0.000 0.907 166 L HN -0.601 7.782 8.230 0.255 0.000 0.439 167 Y N -0.146 120.086 120.300 -0.112 0.000 2.053 167 Y HA -0.162 4.256 4.550 -0.220 0.000 0.277 167 Y C -0.769 175.182 175.900 0.085 0.000 1.159 167 Y CA 3.674 61.647 58.100 -0.211 0.000 1.125 167 Y CB -2.806 35.382 38.460 -0.454 0.000 0.969 167 Y HN 0.246 8.532 8.280 0.010 0.000 0.492 168 P HA -0.316 4.190 4.420 0.143 0.000 0.218 168 P C 0.983 178.508 177.300 0.375 0.000 1.146 168 P CA 2.756 66.036 63.100 0.301 0.000 0.813 168 P CB -0.841 31.161 31.700 0.503 0.000 0.778 169 Y N -0.593 119.905 120.300 0.330 0.000 2.097 169 Y HA -0.544 4.128 4.550 0.204 0.000 0.282 169 Y C 1.427 177.386 175.900 0.099 0.000 1.152 169 Y CA 3.621 61.864 58.100 0.239 0.000 1.136 169 Y CB -0.317 38.310 38.460 0.278 0.000 0.975 169 Y HN -0.694 7.800 8.280 0.603 0.148 0.498 170 E N -1.406 118.796 120.200 0.002 0.000 2.038 170 E HA -0.404 3.779 4.350 -0.278 0.000 0.195 170 E C 2.368 178.876 176.600 -0.153 0.000 1.000 170 E CA 3.732 60.043 56.400 -0.148 0.000 0.803 170 E CB -0.544 29.115 29.700 -0.068 0.000 0.750 170 E HN -0.662 7.813 8.360 0.191 0.000 0.448 171 L N -1.152 119.996 121.223 -0.125 0.000 2.079 171 L HA -0.394 3.866 4.340 -0.133 0.000 0.210 171 L C 2.114 178.949 176.870 -0.059 0.000 1.081 171 L CA 2.752 57.524 54.840 -0.112 0.000 0.752 171 L CB -0.531 41.455 42.059 -0.122 0.000 0.896 171 L HN -0.800 7.345 8.230 -0.140 0.000 0.433 172 F N -1.920 117.948 119.950 -0.136 0.000 2.126 172 F HA -0.426 4.057 4.527 -0.073 0.000 0.299 172 F C 2.105 177.826 175.800 -0.131 0.000 1.096 172 F CA 3.527 61.467 58.000 -0.101 0.000 1.255 172 F CB 0.004 38.980 39.000 -0.039 0.000 0.997 172 F HN -0.039 8.236 8.300 0.135 0.106 0.479 173 Q N -2.512 117.283 119.800 -0.008 0.000 2.165 173 Q HA -0.105 4.221 4.340 -0.024 0.000 0.197 173 Q C 1.163 177.107 176.000 -0.094 0.000 0.952 173 Q CA 2.299 58.027 55.803 -0.124 0.000 0.848 173 Q CB 0.652 29.166 28.738 -0.372 0.000 0.931 173 Q HN -0.569 7.521 8.270 -0.131 0.101 0.470 174 S N -1.697 113.939 115.700 -0.107 0.000 2.602 174 S HA 0.158 4.583 4.470 -0.074 0.000 0.246 174 S C -0.422 174.130 174.600 -0.079 0.000 1.009 174 S CA 0.060 58.209 58.200 -0.085 0.000 1.052 174 S CB -0.032 63.117 63.200 -0.086 0.000 0.778 174 S HN 0.244 8.366 8.310 -0.128 0.112 0.455 175 G N 0.000 108.750 108.800 -0.083 0.000 5.446 175 G HA2 0.000 nan 3.960 nan 0.000 0.244 175 G HA3 0.000 3.983 3.960 -0.132 -0.102 0.244 175 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 175 G HN 0.000 8.146 8.290 -0.073 0.100 0.925