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 2cpj_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSSGSSGGEK TFTQRSRLFV GNLPPDITEE EMRKLFEKYG KAGEVFIHKD DATA SEQUENCE KGFGFIRLET RTLAEIAKVE LDNMPLRGKQ LRVRFACHSA SLTSGPSSG 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 58 G C 0.000 174.910 174.900 0.017 0.000 0.946 58 G CA 0.000 45.112 45.100 0.019 0.000 0.502 59 S N 3.877 119.584 115.700 0.013 0.000 3.483 59 S HA 0.282 4.757 4.470 0.010 0.000 0.274 59 S C -1.110 173.492 174.600 0.003 0.000 1.289 59 S CA 0.019 58.225 58.200 0.009 0.000 0.938 59 S CB -0.547 62.659 63.200 0.011 0.000 1.453 59 S HN -0.029 8.289 8.310 0.013 0.000 0.494 60 S N 3.173 118.872 115.700 -0.001 0.000 2.568 60 S HA 0.231 4.699 4.470 -0.004 0.000 0.302 60 S C 0.412 175.004 174.600 -0.013 0.000 1.082 60 S CA -0.292 57.905 58.200 -0.005 0.000 1.009 60 S CB 1.664 64.862 63.200 -0.003 0.000 1.069 60 S HN -0.494 7.815 8.310 -0.001 0.000 0.500 61 G N 3.032 111.823 108.800 -0.014 0.000 2.643 61 G HA2 -0.145 3.804 3.960 -0.018 0.000 0.280 61 G HA3 -0.145 3.907 3.960 -0.026 -0.108 0.280 61 G C 0.235 175.122 174.900 -0.021 0.000 1.120 61 G CA -0.266 44.822 45.100 -0.020 0.000 1.165 61 G HN 0.368 8.652 8.290 -0.011 0.000 0.540 62 S N 0.443 116.134 115.700 -0.016 0.000 2.353 62 S HA -0.270 4.192 4.470 -0.015 0.000 0.222 62 S C 1.358 175.946 174.600 -0.021 0.000 1.035 62 S CA 2.223 60.413 58.200 -0.016 0.000 1.025 62 S CB 0.147 63.340 63.200 -0.011 0.000 0.902 62 S HN 0.127 8.429 8.310 -0.013 0.000 0.440 63 S N 0.742 116.429 115.700 -0.021 0.000 2.345 63 S HA -0.056 4.400 4.470 -0.023 0.000 0.220 63 S C 0.711 175.293 174.600 -0.030 0.000 1.031 63 S CA 1.345 59.531 58.200 -0.024 0.000 0.996 63 S CB 0.426 63.613 63.200 -0.021 0.000 0.882 63 S HN -0.021 8.278 8.310 -0.018 0.000 0.445 64 G N -2.501 106.280 108.800 -0.031 0.000 2.916 64 G HA2 0.095 4.027 3.960 -0.046 0.000 0.144 64 G HA3 0.095 4.032 3.960 -0.038 0.000 0.144 64 G C -0.846 174.028 174.900 -0.042 0.000 1.484 64 G CA -0.044 45.032 45.100 -0.040 0.000 0.984 64 G HN -0.170 8.104 8.290 -0.027 0.000 0.720 65 G N 0.454 109.232 108.800 -0.036 0.000 2.337 65 G HA2 -0.133 3.811 3.960 -0.026 0.000 0.197 65 G HA3 -0.133 3.803 3.960 -0.040 0.000 0.197 65 G C -1.122 173.757 174.900 -0.035 0.000 1.238 65 G CA -0.472 44.608 45.100 -0.034 0.000 1.119 65 G HN -0.235 8.036 8.290 -0.031 0.000 0.514 66 E N 1.776 121.954 120.200 -0.036 0.000 2.231 66 E HA 0.146 4.481 4.350 -0.026 0.000 0.277 66 E C -0.043 176.530 176.600 -0.045 0.000 0.999 66 E CA -1.113 55.268 56.400 -0.031 0.000 0.827 66 E CB 0.698 30.387 29.700 -0.019 0.000 1.101 66 E HN 0.126 8.464 8.360 -0.036 0.000 0.393 67 K N 2.898 123.276 120.400 -0.036 0.000 2.513 67 K HA -0.146 4.143 4.320 -0.052 0.000 0.275 67 K C -0.371 176.194 176.600 -0.057 0.000 1.025 67 K CA 0.956 57.218 56.287 -0.041 0.000 1.125 67 K CB -0.109 32.380 32.500 -0.020 0.000 0.843 67 K HN 0.215 8.449 8.250 -0.026 0.000 0.486 68 T N 0.726 115.215 114.554 -0.108 0.000 2.858 68 T HA 0.320 4.607 4.350 -0.105 0.000 0.285 68 T C -0.151 174.452 174.700 -0.161 0.000 1.052 68 T CA -1.242 60.741 62.100 -0.194 0.000 1.009 68 T CB 1.323 69.946 68.868 -0.408 0.000 1.241 68 T HN -0.090 8.084 8.240 -0.110 0.000 0.542 69 F N -0.381 119.576 119.950 0.013 0.000 2.490 69 F HA 0.434 4.970 4.527 0.014 0.000 0.336 69 F C -0.119 175.691 175.800 0.016 0.000 1.178 69 F CA -0.090 57.920 58.000 0.016 0.000 1.301 69 F CB 0.061 39.074 39.000 0.022 0.000 1.175 69 F HN 0.330 8.378 8.300 -0.420 0.000 0.593 70 T N -0.384 114.344 114.554 0.290 0.000 2.880 70 T HA 0.126 4.531 4.350 0.091 0.000 0.279 70 T C -0.607 174.258 174.700 0.275 0.000 0.990 70 T CA -1.008 61.203 62.100 0.185 0.000 0.938 70 T CB 0.710 69.642 68.868 0.106 0.000 1.206 70 T HN -0.112 8.305 8.240 0.295 0.000 0.573 71 Q N 0.135 120.039 119.800 0.173 0.000 2.490 71 Q HA 0.252 4.718 4.340 0.210 0.000 0.397 71 Q C -0.720 175.364 176.000 0.141 0.000 0.937 71 Q CA -0.252 55.654 55.803 0.172 0.000 1.108 71 Q CB -0.547 28.276 28.738 0.143 0.000 1.336 71 Q HN 0.338 8.678 8.270 0.117 0.000 0.410 72 R N 1.511 122.090 120.500 0.132 0.000 2.193 72 R HA -0.176 4.235 4.340 0.118 0.000 0.213 72 R C -0.529 175.873 176.300 0.169 0.000 1.055 72 R CA 1.741 57.916 56.100 0.124 0.000 0.995 72 R CB 0.158 30.511 30.300 0.088 0.000 0.893 72 R HN 0.002 8.297 8.270 0.136 0.057 0.459 73 S N -2.375 113.422 115.700 0.162 0.000 2.699 73 S HA 0.024 4.655 4.470 0.267 0.000 0.251 73 S C -1.574 173.133 174.600 0.177 0.000 1.179 73 S CA -0.793 57.521 58.200 0.189 0.000 1.200 73 S CB -0.623 62.653 63.200 0.126 0.000 0.848 73 S HN 0.077 8.431 8.310 0.138 0.038 0.472 74 R N 3.458 124.078 120.500 0.200 0.000 2.198 74 R HA 0.228 4.784 4.340 0.136 -0.135 0.339 74 R C -1.695 174.695 176.300 0.149 0.000 1.020 74 R CA -0.660 55.543 56.100 0.172 0.000 0.864 74 R CB 1.121 31.539 30.300 0.196 0.000 1.105 74 R HN -0.933 7.370 8.270 0.226 0.102 0.463 75 L N 6.011 127.264 121.223 0.049 0.000 2.312 75 L HA 0.124 4.406 4.340 -0.096 0.000 0.281 75 L C -2.057 174.791 176.870 -0.038 0.000 1.070 75 L CA -0.887 53.920 54.840 -0.055 0.000 0.805 75 L CB 1.930 43.918 42.059 -0.118 0.000 1.174 75 L HN 0.768 9.022 8.230 0.039 0.000 0.434 76 F N 5.346 125.164 119.950 -0.220 0.000 2.415 76 F HA 0.315 4.506 4.527 -0.560 0.000 0.348 76 F C -2.122 173.543 175.800 -0.225 0.000 1.119 76 F CA -1.478 56.302 58.000 -0.366 0.000 1.069 76 F CB 2.576 41.341 39.000 -0.391 0.000 1.124 76 F HN 0.083 8.411 8.300 0.047 0.000 0.472 77 V N 8.082 127.407 119.914 -0.983 0.000 2.378 77 V HA 0.770 4.856 4.120 -0.408 -0.211 0.288 77 V C -1.165 174.456 176.094 -0.788 0.000 1.016 77 V CA -1.485 60.434 62.300 -0.635 0.000 0.840 77 V CB 1.415 33.073 31.823 -0.275 0.000 0.994 77 V HN 0.311 7.837 8.190 -1.105 0.000 0.431 78 G N 2.865 111.391 108.800 -0.456 0.000 2.644 78 G HA2 0.580 4.527 3.960 -0.021 0.000 0.307 78 G HA3 0.580 4.653 3.960 0.188 0.000 0.307 78 G C -1.555 173.287 174.900 -0.097 0.000 1.250 78 G CA -2.206 42.833 45.100 -0.103 0.000 0.996 78 G HN 0.743 8.743 8.290 -0.301 0.108 0.489 79 N N -2.648 115.964 118.700 -0.147 0.000 2.758 79 N HA -0.411 4.229 4.740 -0.167 0.000 0.248 79 N C -0.870 174.560 175.510 -0.135 0.000 1.076 79 N CA 1.044 54.016 53.050 -0.131 0.000 0.696 79 N CB -0.843 37.617 38.487 -0.044 0.000 0.979 79 N HN 0.393 8.629 8.380 -0.241 0.000 0.550 80 L N -1.591 119.520 121.223 -0.187 0.000 2.371 80 L HA 0.134 4.421 4.340 -0.089 0.000 0.272 80 L C -1.905 174.900 176.870 -0.108 0.000 1.124 80 L CA -1.717 53.048 54.840 -0.126 0.000 0.816 80 L CB 0.194 42.182 42.059 -0.118 0.000 1.129 80 L HN -0.410 7.649 8.230 -0.285 0.000 0.448 81 P HA 0.237 4.621 4.420 -0.060 0.000 0.272 81 P C -1.419 175.849 177.300 -0.054 0.000 1.230 81 P CA -2.104 60.963 63.100 -0.056 0.000 0.788 81 P CB -0.187 31.492 31.700 -0.036 0.000 0.949 82 P HA 0.007 4.396 4.420 -0.052 0.000 0.239 82 P C -1.414 175.866 177.300 -0.032 0.000 1.184 82 P CA 1.058 64.131 63.100 -0.044 0.000 0.760 82 P CB -0.016 31.659 31.700 -0.040 0.000 0.884 83 D N -3.605 116.779 120.400 -0.027 0.000 2.670 83 D HA -0.005 4.625 4.640 -0.018 0.000 0.255 83 D C -1.437 174.855 176.300 -0.014 0.000 1.286 83 D CA -1.374 52.615 54.000 -0.019 0.000 0.830 83 D CB -0.965 39.826 40.800 -0.016 0.000 1.065 83 D HN 0.026 8.267 8.370 -0.030 0.112 0.486 84 I N 1.079 121.640 120.570 -0.015 0.000 2.354 84 I HA 0.159 4.328 4.170 -0.001 0.000 0.292 84 I C -1.646 174.469 176.117 -0.002 0.000 0.989 84 I CA -0.951 60.345 61.300 -0.006 0.000 1.188 84 I CB 1.838 39.833 38.000 -0.008 0.000 1.342 84 I HN -0.699 7.428 8.210 -0.022 0.070 0.457 85 T N 3.007 117.562 114.554 0.001 0.000 2.916 85 T HA 0.313 4.662 4.350 -0.002 0.000 0.292 85 T C 0.421 175.118 174.700 -0.004 0.000 1.064 85 T CA -2.266 59.833 62.100 -0.003 0.000 1.011 85 T CB 3.096 71.960 68.868 -0.007 0.000 1.152 85 T HN 0.055 8.298 8.240 0.005 0.000 0.510 86 E N 2.441 122.630 120.200 -0.019 0.000 2.187 86 E HA -0.489 3.839 4.350 -0.036 0.000 0.199 86 E C 1.099 177.687 176.600 -0.020 0.000 1.004 86 E CA 4.487 60.866 56.400 -0.036 0.000 0.813 86 E CB -0.215 29.443 29.700 -0.070 0.000 0.736 86 E HN 0.609 8.955 8.360 -0.022 0.000 0.468 87 E N -0.989 119.205 120.200 -0.010 0.000 2.015 87 E HA -0.302 4.047 4.350 -0.001 0.000 0.191 87 E C 2.137 178.748 176.600 0.019 0.000 0.991 87 E CA 2.920 59.321 56.400 0.001 0.000 0.802 87 E CB -0.446 29.254 29.700 -0.001 0.000 0.759 87 E HN -0.615 7.706 8.360 -0.013 0.032 0.447 88 E N -0.858 119.355 120.200 0.022 0.000 2.097 88 E HA -0.399 3.973 4.350 0.036 0.000 0.196 88 E C 2.502 179.148 176.600 0.076 0.000 1.000 88 E CA 2.492 58.915 56.400 0.039 0.000 0.804 88 E CB -0.569 29.149 29.700 0.030 0.000 0.740 88 E HN -0.782 7.586 8.360 0.012 0.000 0.454 89 M N -0.111 119.527 119.600 0.065 0.000 2.065 89 M HA -0.437 4.145 4.480 0.170 0.000 0.259 89 M C 1.885 178.262 176.300 0.130 0.000 1.071 89 M CA 4.057 59.410 55.300 0.088 0.000 1.109 89 M CB 0.042 32.632 32.600 -0.016 0.000 1.313 89 M HN -0.275 8.028 8.290 0.034 0.007 0.408 90 R N -2.346 118.189 120.500 0.060 0.000 2.117 90 R HA -0.469 3.909 4.340 0.065 0.000 0.243 90 R C 2.139 178.514 176.300 0.124 0.000 1.143 90 R CA 3.479 59.622 56.100 0.072 0.000 0.968 90 R CB -0.186 30.131 30.300 0.030 0.000 0.863 90 R HN -0.438 7.848 8.270 0.026 0.000 0.444 91 K N -1.859 118.602 120.400 0.102 0.000 2.155 91 K HA -0.189 4.167 4.320 0.060 0.000 0.203 91 K C 2.946 179.611 176.600 0.108 0.000 1.052 91 K CA 1.767 58.102 56.287 0.080 0.000 0.948 91 K CB -0.154 32.374 32.500 0.045 0.000 0.728 91 K HN -0.379 7.827 8.250 0.082 0.093 0.448 92 L N -1.379 119.957 121.223 0.189 0.000 2.131 92 L HA -0.328 4.048 4.340 0.060 0.000 0.210 92 L C 0.433 177.393 176.870 0.150 0.000 1.092 92 L CA 2.692 57.641 54.840 0.182 0.000 0.759 92 L CB 0.373 42.609 42.059 0.295 0.000 0.903 92 L HN 0.088 8.241 8.230 0.204 0.199 0.435 93 F N -6.633 113.375 119.950 0.098 0.000 2.850 93 F HA 0.088 4.840 4.527 0.374 0.000 0.306 93 F C -0.337 175.512 175.800 0.083 0.000 1.162 93 F CA -2.076 56.048 58.000 0.207 0.000 1.327 93 F CB -1.084 38.043 39.000 0.211 0.000 0.953 93 F HN -0.608 8.030 8.300 0.596 0.021 0.507 94 E N -0.201 120.059 120.200 0.100 0.000 2.358 94 E HA -0.254 4.135 4.350 0.065 0.000 0.195 94 E C 1.181 177.721 176.600 -0.099 0.000 1.010 94 E CA 2.069 58.479 56.400 0.017 0.000 0.856 94 E CB 0.004 29.702 29.700 -0.004 0.000 0.795 94 E HN -0.636 7.609 8.360 0.070 0.157 0.504 95 K N 0.763 120.977 120.400 -0.309 0.000 2.228 95 K HA -0.173 3.972 4.320 -0.292 0.000 0.202 95 K C 0.399 176.706 176.600 -0.488 0.000 1.051 95 K CA 1.977 57.963 56.287 -0.502 0.000 0.960 95 K CB -0.078 31.941 32.500 -0.803 0.000 0.743 95 K HN 0.218 8.218 8.250 -0.348 0.041 0.458 96 Y N -2.772 117.546 120.300 0.031 0.000 2.658 96 Y HA 0.125 4.694 4.550 0.031 0.000 0.276 96 Y C -0.946 174.999 175.900 0.075 0.000 1.167 96 Y CA -2.000 56.132 58.100 0.053 0.000 1.230 96 Y CB -0.817 37.687 38.460 0.074 0.000 1.144 96 Y HN -0.899 7.069 8.280 -0.309 0.126 0.529 97 G N -1.128 107.752 108.800 0.133 0.000 2.781 97 G HA2 -0.377 3.622 3.960 0.065 0.000 0.683 97 G HA3 -0.377 3.644 3.960 0.101 0.000 0.683 97 G C -1.588 173.394 174.900 0.135 0.000 1.390 97 G CA -0.504 44.660 45.100 0.107 0.000 0.850 97 G HN -0.951 7.192 8.290 0.048 0.175 0.557 98 K N 0.315 120.767 120.400 0.088 0.000 2.379 98 K HA -0.101 4.274 4.320 0.091 0.000 0.284 98 K C -0.418 176.222 176.600 0.067 0.000 1.044 98 K CA 0.013 56.345 56.287 0.075 0.000 0.974 98 K CB 0.357 32.884 32.500 0.046 0.000 0.962 98 K HN 0.011 8.300 8.250 0.065 0.000 0.474 99 A N 4.969 127.817 122.820 0.048 0.000 2.488 99 A HA -0.045 4.299 4.320 0.040 0.000 0.249 99 A C 0.075 177.678 177.584 0.032 0.000 1.083 99 A CA 0.243 52.290 52.037 0.017 0.000 0.768 99 A CB 0.379 19.329 19.000 -0.084 0.000 1.017 99 A HN 0.197 8.372 8.150 0.042 0.000 0.496 100 G N 2.250 111.078 108.800 0.048 0.000 2.469 100 G HA2 -0.286 3.713 3.960 0.065 0.000 0.219 100 G HA3 -0.286 3.721 3.960 0.079 0.000 0.219 100 G C -0.332 174.632 174.900 0.108 0.000 1.150 100 G CA 0.792 45.936 45.100 0.073 0.000 0.763 100 G HN 0.354 8.670 8.290 0.042 0.000 0.561 101 E N -0.029 120.245 120.200 0.124 0.000 2.224 101 E HA 0.256 4.745 4.350 0.233 0.000 0.265 101 E C -2.123 174.597 176.600 0.200 0.000 0.878 101 E CA -0.936 55.589 56.400 0.209 0.000 0.759 101 E CB 2.490 32.330 29.700 0.233 0.000 1.164 101 E HN -0.480 7.932 8.360 0.097 0.006 0.414 102 V N 5.881 125.913 119.914 0.195 0.000 2.447 102 V HA 0.462 4.829 4.120 0.127 -0.172 0.292 102 V C -1.347 174.763 176.094 0.027 0.000 1.021 102 V CA -0.821 61.535 62.300 0.094 0.000 0.850 102 V CB 1.471 33.265 31.823 -0.049 0.000 1.005 102 V HN 0.367 8.654 8.190 0.162 0.000 0.426 103 F N 7.482 127.470 119.950 0.063 0.000 2.557 103 F HA 0.330 4.892 4.527 0.057 0.000 0.316 103 F C -1.750 174.135 175.800 0.141 0.000 1.141 103 F CA -1.020 57.028 58.000 0.080 0.000 0.922 103 F CB 4.354 43.380 39.000 0.044 0.000 1.194 103 F HN 0.368 8.902 8.300 0.390 0.000 0.443 104 I N 3.107 123.814 120.570 0.229 0.000 2.418 104 I HA 0.417 4.902 4.170 0.276 -0.149 0.287 104 I C -1.646 174.640 176.117 0.282 0.000 1.008 104 I CA -0.966 60.468 61.300 0.223 0.000 1.104 104 I CB 2.320 40.382 38.000 0.103 0.000 1.264 104 I HN 0.435 8.719 8.210 0.123 0.000 0.438 105 H N 7.985 127.173 119.070 0.195 0.000 2.481 105 H HA 0.345 4.980 4.556 0.131 0.000 0.333 105 H C -0.944 174.456 175.328 0.120 0.000 1.066 105 H CA -1.072 55.076 56.048 0.167 0.000 1.209 105 H CB 3.402 33.294 29.762 0.216 0.000 1.445 105 H HN 0.728 9.257 8.280 0.415 0.000 0.488 106 K N 6.858 127.144 120.400 -0.190 0.000 2.029 106 K HA -0.175 4.090 4.320 -0.092 0.000 0.205 106 K C 0.268 176.733 176.600 -0.226 0.000 1.042 106 K CA 2.009 58.197 56.287 -0.166 0.000 0.949 106 K CB 0.154 32.578 32.500 -0.126 0.000 0.740 106 K HN 0.537 8.633 8.250 -0.256 0.000 0.442 107 D N -2.827 117.335 120.400 -0.398 0.000 2.218 107 D HA -0.242 4.318 4.640 -0.134 0.000 0.194 107 D C 1.040 177.303 176.300 -0.063 0.000 1.007 107 D CA 2.387 56.243 54.000 -0.239 0.000 0.879 107 D CB 0.115 40.754 40.800 -0.269 0.000 0.918 107 D HN 0.194 8.234 8.370 -0.550 0.000 0.449 108 K N -4.662 115.751 120.400 0.021 0.000 2.335 108 K HA 0.155 4.617 4.320 0.237 0.000 0.195 108 K C -0.270 176.393 176.600 0.104 0.000 1.058 108 K CA -0.419 56.035 56.287 0.279 0.000 0.988 108 K CB 1.729 34.601 32.500 0.620 0.000 0.880 108 K HN -0.587 7.544 8.250 -0.157 0.026 0.513 109 G N -0.546 108.240 108.800 -0.022 0.000 2.368 109 G HA2 -0.295 3.613 3.960 -0.152 0.000 0.290 109 G HA3 -0.295 3.448 3.960 -0.361 0.000 0.290 109 G C -1.156 173.405 174.900 -0.565 0.000 1.098 109 G CA 0.286 45.228 45.100 -0.262 0.000 1.073 109 G HN -0.369 7.725 8.290 0.014 0.204 0.511 110 F N -1.485 118.548 119.950 0.138 0.000 2.645 110 F HA 0.442 4.934 4.527 -0.060 0.000 0.310 110 F C -2.222 173.660 175.800 0.138 0.000 1.102 110 F CA -1.082 56.978 58.000 0.099 0.000 0.952 110 F CB 4.564 43.742 39.000 0.298 0.000 1.326 110 F HN -0.049 8.400 8.300 0.248 0.000 0.456 111 G N -1.197 107.706 108.800 0.172 0.000 2.732 111 G HA2 0.618 4.996 3.960 0.371 0.000 0.295 111 G HA3 0.618 4.615 3.960 0.063 0.000 0.295 111 G C -2.889 172.041 174.900 0.050 0.000 1.456 111 G CA -0.436 44.772 45.100 0.179 0.000 1.050 111 G HN 0.319 8.563 8.290 -0.077 0.000 0.525 112 F N 4.265 124.268 119.950 0.087 0.000 2.427 112 F HA 0.544 5.113 4.527 0.071 0.000 0.346 112 F C -1.478 174.341 175.800 0.032 0.000 1.120 112 F CA -1.222 56.830 58.000 0.087 0.000 1.033 112 F CB 2.690 41.770 39.000 0.133 0.000 1.126 112 F HN 0.682 9.383 8.300 0.669 0.000 0.462 113 I N 2.862 123.468 120.570 0.059 0.000 2.509 113 I HA 0.961 5.337 4.170 -0.013 -0.215 0.293 113 I C -2.397 173.721 176.117 0.002 0.000 1.020 113 I CA -2.424 58.834 61.300 -0.071 0.000 1.088 113 I CB 4.514 42.256 38.000 -0.430 0.000 1.267 113 I HN 0.692 8.904 8.210 0.003 0.000 0.430 114 R N 8.337 128.856 120.500 0.032 0.000 2.435 114 R HA 0.490 5.033 4.340 0.075 -0.158 0.308 114 R C -1.458 174.871 176.300 0.048 0.000 0.975 114 R CA -2.265 53.877 56.100 0.070 0.000 0.867 114 R CB 2.363 32.736 30.300 0.121 0.000 1.171 114 R HN 0.474 8.759 8.270 0.025 0.000 0.470 115 L N 5.617 126.869 121.223 0.048 0.000 2.479 115 L HA 0.105 4.475 4.340 0.050 0.000 0.249 115 L C -0.369 176.514 176.870 0.021 0.000 1.178 115 L CA -0.722 54.148 54.840 0.050 0.000 0.811 115 L CB 0.444 42.550 42.059 0.078 0.000 1.187 115 L HN -0.352 7.912 8.230 0.056 0.000 0.480 116 E N 0.066 120.267 120.200 0.002 0.000 2.011 116 E HA -0.240 4.031 4.350 -0.132 0.000 0.191 116 E C 0.714 177.276 176.600 -0.063 0.000 0.980 116 E CA 2.320 58.678 56.400 -0.069 0.000 0.814 116 E CB 0.535 30.198 29.700 -0.061 0.000 0.775 116 E HN 0.505 8.882 8.360 0.029 0.000 0.454 117 T N -3.597 110.949 114.554 -0.014 0.000 2.771 117 T HA 0.044 4.381 4.350 -0.022 0.000 0.290 117 T C 0.494 175.215 174.700 0.034 0.000 1.005 117 T CA -0.471 61.630 62.100 0.001 0.000 0.944 117 T CB 1.144 70.022 68.868 0.017 0.000 1.147 117 T HN -0.103 8.141 8.240 0.007 0.000 0.534 118 R N -0.703 119.823 120.500 0.043 0.000 2.142 118 R HA 0.079 4.477 4.340 0.096 0.000 0.204 118 R C 1.800 178.145 176.300 0.076 0.000 1.059 118 R CA 2.641 58.784 56.100 0.071 0.000 1.055 118 R CB 0.277 30.611 30.300 0.057 0.000 0.976 118 R HN 0.578 8.866 8.270 0.031 0.000 0.483 119 T N 1.802 116.389 114.554 0.056 0.000 2.685 119 T HA -0.325 4.218 4.350 0.052 -0.162 0.268 119 T C 1.772 176.506 174.700 0.057 0.000 1.034 119 T CA 4.861 66.993 62.100 0.054 0.000 1.149 119 T CB -0.888 68.008 68.868 0.047 0.000 0.860 119 T HN 0.079 8.346 8.240 0.045 0.000 0.449 120 L N -1.017 120.244 121.223 0.064 0.000 1.994 120 L HA -0.317 4.084 4.340 0.102 0.000 0.208 120 L C 1.345 178.183 176.870 -0.052 0.000 1.071 120 L CA 3.209 58.086 54.840 0.063 0.000 0.745 120 L CB -0.828 41.305 42.059 0.123 0.000 0.892 120 L HN -0.682 7.576 8.230 0.066 0.012 0.431 121 A N -1.895 120.929 122.820 0.006 0.000 1.948 121 A HA -0.432 3.840 4.320 -0.080 0.000 0.220 121 A C 2.299 179.859 177.584 -0.041 0.000 1.177 121 A CA 2.872 54.900 52.037 -0.015 0.000 0.636 121 A CB -0.866 18.204 19.000 0.118 0.000 0.815 121 A HN 0.083 8.266 8.150 0.055 0.000 0.449 122 E N -0.857 119.385 120.200 0.070 0.000 2.015 122 E HA -0.374 4.113 4.350 0.227 0.000 0.191 122 E C 2.438 179.024 176.600 -0.024 0.000 0.991 122 E CA 2.990 59.452 56.400 0.103 0.000 0.802 122 E CB -0.062 29.705 29.700 0.111 0.000 0.759 122 E HN -0.468 7.929 8.360 0.086 0.015 0.447 123 I N -0.381 120.162 120.570 -0.045 0.000 2.208 123 I HA -0.518 3.644 4.170 -0.013 0.000 0.245 123 I C 2.089 178.084 176.117 -0.204 0.000 1.097 123 I CA 3.896 65.164 61.300 -0.054 0.000 1.363 123 I CB -0.190 37.839 38.000 0.048 0.000 1.051 123 I HN -0.311 7.891 8.210 -0.013 0.000 0.413 124 A N -1.904 120.594 122.820 -0.538 0.000 1.970 124 A HA -0.143 3.653 4.320 -0.874 0.000 0.216 124 A C 1.550 178.869 177.584 -0.442 0.000 1.170 124 A CA 2.496 53.992 52.037 -0.901 0.000 0.645 124 A CB -0.598 17.453 19.000 -1.583 0.000 0.816 124 A HN 0.505 8.357 8.150 -0.486 0.006 0.447 125 K N -0.225 119.984 120.400 -0.318 0.000 2.057 125 K HA -0.238 3.894 4.320 -0.314 0.000 0.207 125 K C 2.437 178.928 176.600 -0.182 0.000 1.049 125 K CA 2.551 58.662 56.287 -0.292 0.000 0.931 125 K CB -0.357 31.905 32.500 -0.396 0.000 0.714 125 K HN -0.102 7.750 8.250 -0.290 0.225 0.440 126 V N -0.587 119.256 119.914 -0.119 0.000 2.446 126 V HA -0.191 3.896 4.120 -0.054 0.000 0.244 126 V C 1.783 177.837 176.094 -0.068 0.000 1.039 126 V CA 2.656 64.917 62.300 -0.065 0.000 1.045 126 V CB -0.116 31.692 31.823 -0.026 0.000 0.681 126 V HN -0.269 7.851 8.190 -0.117 0.000 0.459 127 E N -1.161 118.991 120.200 -0.080 0.000 2.012 127 E HA -0.371 3.963 4.350 -0.025 0.000 0.197 127 E C 1.292 177.848 176.600 -0.073 0.000 1.007 127 E CA 3.015 59.386 56.400 -0.049 0.000 0.816 127 E CB 0.323 30.028 29.700 0.009 0.000 0.762 127 E HN -0.411 7.889 8.360 -0.101 0.000 0.451 128 L N -5.407 115.733 121.223 -0.137 0.000 2.046 128 L HA -0.266 4.003 4.340 -0.119 0.000 0.208 128 L C -0.003 176.810 176.870 -0.095 0.000 1.077 128 L CA 1.074 55.827 54.840 -0.145 0.000 0.747 128 L CB 0.504 42.410 42.059 -0.255 0.000 0.896 128 L HN -0.447 7.558 8.230 -0.199 0.105 0.432 129 D N -2.379 117.964 120.400 -0.096 0.000 2.662 129 D HA -0.442 4.162 4.640 -0.059 0.000 0.237 129 D C -0.130 176.145 176.300 -0.041 0.000 1.154 129 D CA 2.028 55.990 54.000 -0.064 0.000 0.861 129 D CB 0.181 40.944 40.800 -0.062 0.000 1.146 129 D HN -0.726 7.570 8.370 -0.124 0.000 0.518 130 N N 2.732 121.414 118.700 -0.029 0.000 2.780 130 N HA -0.476 4.256 4.740 -0.013 0.000 0.247 130 N C -1.509 173.987 175.510 -0.023 0.000 1.076 130 N CA 1.284 54.323 53.050 -0.019 0.000 0.688 130 N CB -0.538 37.941 38.487 -0.013 0.000 0.957 130 N HN -0.027 8.337 8.380 -0.028 0.000 0.551 131 M N 0.583 120.165 119.600 -0.029 0.000 2.383 131 M HA 0.498 4.962 4.480 -0.026 0.000 0.325 131 M C -2.908 173.378 176.300 -0.024 0.000 1.092 131 M CA -2.592 52.690 55.300 -0.030 0.000 0.961 131 M CB 2.623 35.197 32.600 -0.043 0.000 1.672 131 M HN -0.774 7.498 8.290 -0.031 0.000 0.438 132 P HA 0.163 4.708 4.420 -0.017 -0.136 0.271 132 P C -1.769 175.520 177.300 -0.018 0.000 1.216 132 P CA -0.480 62.609 63.100 -0.018 0.000 0.771 132 P CB 0.529 32.219 31.700 -0.016 0.000 0.864 133 L N 5.278 126.491 121.223 -0.017 0.000 2.457 133 L HA 0.325 4.657 4.340 -0.012 0.000 0.266 133 L C -0.757 176.104 176.870 -0.015 0.000 0.979 133 L CA -0.644 54.187 54.840 -0.014 0.000 0.857 133 L CB 1.814 43.866 42.059 -0.012 0.000 1.213 133 L HN 0.844 8.961 8.230 -0.017 0.102 0.418 134 R N 5.762 126.254 120.500 -0.013 0.000 3.741 134 R HA -0.418 3.915 4.340 -0.012 0.000 0.292 134 R C -0.465 175.826 176.300 -0.014 0.000 1.176 134 R CA 0.718 56.810 56.100 -0.013 0.000 0.794 134 R CB -1.719 28.573 30.300 -0.013 0.000 1.213 134 R HN 0.971 9.234 8.270 -0.012 0.000 0.494 135 G N -5.840 102.951 108.800 -0.014 0.000 2.234 135 G HA2 -0.373 3.580 3.960 -0.012 0.000 0.235 135 G HA3 -0.373 3.579 3.960 -0.013 0.000 0.235 135 G C -0.723 174.167 174.900 -0.015 0.000 0.997 135 G CA -0.213 44.878 45.100 -0.014 0.000 0.623 135 G HN -0.083 8.157 8.290 -0.014 0.041 0.514 136 K N 1.576 121.965 120.400 -0.019 0.000 2.090 136 K HA 0.234 4.541 4.320 -0.021 0.000 0.250 136 K C -0.887 175.701 176.600 -0.021 0.000 1.004 136 K CA -1.331 54.943 56.287 -0.022 0.000 0.919 136 K CB 1.445 33.927 32.500 -0.031 0.000 1.045 136 K HN 0.122 8.170 8.250 -0.019 0.190 0.471 137 Q N -1.368 118.419 119.800 -0.021 0.000 2.221 137 Q HA 0.059 4.390 4.340 -0.016 0.000 0.242 137 Q C -1.028 174.957 176.000 -0.024 0.000 0.940 137 Q CA -0.716 55.076 55.803 -0.018 0.000 0.896 137 Q CB 1.273 30.005 28.738 -0.010 0.000 1.226 137 Q HN 0.128 8.384 8.270 -0.023 0.000 0.463 138 L N 0.778 121.988 121.223 -0.022 0.000 2.372 138 L HA 0.264 4.719 4.340 -0.039 -0.138 0.274 138 L C -1.446 175.410 176.870 -0.023 0.000 0.988 138 L CA -1.214 53.609 54.840 -0.029 0.000 0.833 138 L CB 2.366 44.409 42.059 -0.026 0.000 1.236 138 L HN 0.051 8.271 8.230 -0.018 0.000 0.410 139 R N 4.680 125.168 120.500 -0.021 0.000 2.207 139 R HA 0.250 4.595 4.340 0.009 0.000 0.334 139 R C -2.188 174.100 176.300 -0.019 0.000 1.013 139 R CA -1.850 54.255 56.100 0.007 0.000 0.858 139 R CB 1.415 31.756 30.300 0.068 0.000 1.094 139 R HN 0.012 8.263 8.270 -0.033 0.000 0.457 140 V N 7.751 127.652 119.914 -0.022 0.000 2.334 140 V HA 0.801 5.117 4.120 -0.070 -0.238 0.281 140 V C -1.273 174.795 176.094 -0.044 0.000 1.016 140 V CA -1.719 60.548 62.300 -0.056 0.000 0.832 140 V CB 0.530 32.296 31.823 -0.095 0.000 0.999 140 V HN 0.488 8.667 8.190 -0.018 0.000 0.439 141 R N 4.229 124.740 120.500 0.018 0.000 2.621 141 R HA 0.462 4.796 4.340 -0.009 0.000 0.284 141 R C -1.197 175.128 176.300 0.042 0.000 0.998 141 R CA -2.180 53.947 56.100 0.045 0.000 0.895 141 R CB 3.043 33.423 30.300 0.133 0.000 1.195 141 R HN 0.086 8.402 8.270 0.076 0.000 0.450 142 F N 3.333 123.321 119.950 0.063 0.000 2.569 142 F HA -0.153 4.419 4.527 0.076 0.000 0.395 142 F C 0.789 176.635 175.800 0.076 0.000 1.028 142 F CA 2.343 60.386 58.000 0.072 0.000 1.158 142 F CB -0.815 38.223 39.000 0.063 0.000 1.023 142 F HN 0.670 9.080 8.300 0.183 0.000 0.547 143 A N 6.547 129.504 122.820 0.229 0.000 1.873 143 A HA -0.266 4.065 4.320 0.018 0.000 0.215 143 A C 0.843 178.511 177.584 0.141 0.000 1.186 143 A CA 2.515 54.632 52.037 0.133 0.000 0.616 143 A CB 0.068 19.171 19.000 0.171 0.000 0.823 143 A HN 0.320 8.598 8.150 0.214 0.000 0.442 144 C N -3.671 115.748 119.300 0.198 0.000 2.476 144 C HA -0.219 4.295 4.460 0.089 0.000 0.278 144 C C -0.249 174.814 174.990 0.122 0.000 1.274 144 C CA 3.196 62.297 59.018 0.137 0.000 1.713 144 C CB 0.818 28.641 27.740 0.139 0.000 2.039 144 C HN -0.277 8.108 8.230 0.257 0.000 0.484 145 H N 0.599 119.718 119.070 0.081 0.000 2.723 145 H HA 0.020 4.556 4.556 -0.033 0.000 0.294 145 H C -1.462 173.897 175.328 0.052 0.000 1.079 145 H CA -0.215 55.828 56.048 -0.009 0.000 1.411 145 H CB 0.581 30.209 29.762 -0.222 0.000 1.439 145 H HN -0.102 8.388 8.280 0.351 0.000 0.474 146 S N 8.805 124.629 115.700 0.206 0.000 2.426 146 S HA 0.059 4.649 4.470 0.200 0.000 0.236 146 S C -1.006 173.701 174.600 0.179 0.000 1.368 146 S CA -1.278 57.025 58.200 0.172 0.000 1.154 146 S CB -0.309 62.924 63.200 0.055 0.000 1.037 146 S HN 0.248 8.560 8.310 0.002 0.000 0.481 147 A N 3.457 126.438 122.820 0.268 0.000 2.665 147 A HA -0.318 4.102 4.320 0.166 0.000 0.301 147 A C -0.612 177.066 177.584 0.158 0.000 1.509 147 A CA 1.309 53.454 52.037 0.180 0.000 0.789 147 A CB -1.464 17.591 19.000 0.092 0.000 1.024 147 A HN 0.454 8.786 8.150 0.303 0.000 0.460 148 S N -1.202 114.606 115.700 0.180 0.000 2.921 148 S HA 0.088 4.548 4.470 -0.017 0.000 0.244 148 S C -1.364 173.256 174.600 0.034 0.000 1.291 148 S CA 0.170 58.338 58.200 -0.053 0.000 1.010 148 S CB -0.331 62.673 63.200 -0.326 0.000 1.255 148 S HN -0.315 8.203 8.310 0.366 0.012 0.492 149 L N 5.120 126.398 121.223 0.093 0.000 2.337 149 L HA 0.244 4.637 4.340 0.088 0.000 0.269 149 L C -0.357 176.528 176.870 0.024 0.000 1.018 149 L CA -0.462 54.424 54.840 0.077 0.000 0.876 149 L CB 0.590 42.697 42.059 0.080 0.000 1.236 149 L HN -0.223 8.053 8.230 0.076 0.000 0.436 150 T N 7.470 122.026 114.554 0.003 0.000 3.364 150 T HA 0.103 4.452 4.350 -0.003 0.000 0.323 150 T C -0.657 174.042 174.700 -0.001 0.000 1.323 150 T CA 0.786 62.883 62.100 -0.005 0.000 1.073 150 T CB -0.473 68.384 68.868 -0.018 0.000 1.150 150 T HN 0.469 8.707 8.240 -0.004 0.000 0.727 151 S N 3.262 118.963 115.700 0.003 0.000 2.656 151 S HA 0.181 4.651 4.470 -0.000 0.000 0.265 151 S C -1.720 172.882 174.600 0.003 0.000 1.132 151 S CA 0.283 58.484 58.200 0.002 0.000 0.819 151 S CB 1.414 64.616 63.200 0.003 0.000 1.119 151 S HN -0.008 8.305 8.310 0.005 0.000 0.476 152 G N 2.048 110.849 108.800 0.002 0.000 3.846 152 G HA2 0.097 4.059 3.960 0.003 0.000 0.281 152 G HA3 0.097 4.058 3.960 0.002 0.000 0.281 152 G C -2.743 172.158 174.900 0.002 0.000 1.384 152 G CA -0.016 45.086 45.100 0.002 0.000 0.641 152 G HN -0.031 8.260 8.290 0.001 0.000 0.458 153 P HA 0.127 4.548 4.420 0.001 0.000 0.270 153 P C -0.905 176.396 177.300 0.002 0.000 1.242 153 P CA -0.384 62.717 63.100 0.001 0.000 0.768 153 P CB 0.946 32.647 31.700 0.001 0.000 0.820 154 S N 2.458 118.159 115.700 0.001 0.000 2.545 154 S HA 0.119 4.590 4.470 0.002 0.000 0.275 154 S C -0.561 174.040 174.600 0.001 0.000 1.299 154 S CA 0.283 58.484 58.200 0.001 0.000 1.048 154 S CB 0.728 63.929 63.200 0.001 0.000 0.938 154 S HN 0.192 8.503 8.310 0.001 0.000 0.496 155 S N 2.651 118.352 115.700 0.002 0.000 2.636 155 S HA 0.413 4.884 4.470 0.002 0.000 0.268 155 S C -1.447 173.154 174.600 0.002 0.000 1.159 155 S CA 0.025 58.226 58.200 0.002 0.000 0.815 155 S CB 0.518 63.719 63.200 0.002 0.000 1.130 155 S HN 0.154 8.465 8.310 0.002 0.000 0.471 156 G N 0.000 108.801 108.800 0.002 0.000 5.446 156 G HA2 0.000 nan 3.960 nan 0.000 0.244 156 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 156 G CA 0.000 45.101 45.100 0.002 0.000 0.502 156 G HN 0.000 8.291 8.290 0.002 0.000 0.925