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 2dnw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMPP LTLEGIQDRV LYVLKLYDKI DPEKLSVNSH FMKDLGLDSL DATA SEQUENCE DQVEIIMAME DEFGFEIPDI DAEKLMCPQE IVDYIADKKD VYESGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.944 116.646 115.700 0.002 0.000 3.368 2 S HA -0.185 4.286 4.470 0.002 0.000 0.470 2 S C -0.969 173.633 174.600 0.003 0.000 0.774 2 S CA 0.283 58.485 58.200 0.003 0.000 1.368 2 S CB 0.443 63.645 63.200 0.003 0.000 0.978 2 S HN -0.105 8.206 8.310 0.002 0.000 0.717 3 S N 2.976 118.678 115.700 0.003 0.000 2.672 3 S HA 0.179 4.651 4.470 0.004 0.000 0.276 3 S C -0.103 174.498 174.600 0.003 0.000 1.207 3 S CA -0.329 57.873 58.200 0.003 0.000 1.002 3 S CB 1.010 64.211 63.200 0.002 0.000 0.998 3 S HN 0.062 8.373 8.310 0.002 0.000 0.542 4 G N 2.848 111.649 108.800 0.003 0.000 2.861 4 G HA2 0.160 4.122 3.960 0.002 0.000 0.160 4 G HA3 0.160 4.122 3.960 0.003 0.000 0.160 4 G C -1.662 173.239 174.900 0.001 0.000 1.570 4 G CA 0.740 45.842 45.100 0.002 0.000 0.925 4 G HN 0.456 8.747 8.290 0.003 0.000 0.754 5 S N -0.845 114.856 115.700 0.001 0.000 2.543 5 S HA 0.074 4.543 4.470 -0.000 0.000 0.274 5 S C -1.502 173.097 174.600 -0.002 0.000 1.149 5 S CA 0.263 58.463 58.200 -0.000 0.000 0.866 5 S CB 1.168 64.368 63.200 -0.000 0.000 1.111 5 S HN -0.515 7.796 8.310 0.002 0.000 0.457 6 S N 1.637 117.335 115.700 -0.004 0.000 2.392 6 S HA 0.425 4.890 4.470 -0.008 0.000 0.246 6 S C -1.205 173.389 174.600 -0.010 0.000 0.999 6 S CA -0.084 58.111 58.200 -0.008 0.000 1.059 6 S CB 0.532 63.728 63.200 -0.008 0.000 1.194 6 S HN 0.401 8.709 8.310 -0.003 0.000 0.421 7 G N 3.467 112.261 108.800 -0.011 0.000 2.522 7 G HA2 0.534 4.489 3.960 -0.009 0.000 0.304 7 G HA3 0.534 4.488 3.960 -0.009 0.000 0.304 7 G C -1.926 172.963 174.900 -0.018 0.000 1.210 7 G CA -0.848 44.245 45.100 -0.011 0.000 0.960 7 G HN 0.436 8.720 8.290 -0.011 0.000 0.497 8 M N 1.891 121.482 119.600 -0.015 0.000 1.998 8 M HA 0.254 4.716 4.480 -0.029 0.000 0.289 8 M C -2.334 173.957 176.300 -0.014 0.000 0.886 8 M CA -1.940 53.348 55.300 -0.020 0.000 0.853 8 M CB 1.079 33.669 32.600 -0.016 0.000 1.462 8 M HN 0.060 8.344 8.290 -0.010 0.000 0.375 9 P HA 0.023 4.436 4.420 -0.011 0.000 0.271 9 P C -2.267 175.025 177.300 -0.014 0.000 1.228 9 P CA -0.869 62.222 63.100 -0.014 0.000 0.797 9 P CB -0.875 30.816 31.700 -0.015 0.000 0.914 10 P HA -0.095 4.308 4.420 -0.028 0.000 0.273 10 P C -0.676 176.610 177.300 -0.024 0.000 1.248 10 P CA -0.031 63.055 63.100 -0.024 0.000 0.817 10 P CB 0.531 32.216 31.700 -0.025 0.000 0.995 11 L N 0.612 121.812 121.223 -0.039 0.000 2.262 11 L HA 0.234 4.571 4.340 -0.004 0.000 0.288 11 L C -0.555 176.302 176.870 -0.022 0.000 1.035 11 L CA 0.028 54.852 54.840 -0.027 0.000 0.820 11 L CB -0.715 41.312 42.059 -0.053 0.000 1.204 11 L HN 0.221 8.415 8.230 -0.060 0.000 0.424 12 T N 1.361 115.916 114.554 0.001 0.000 2.865 12 T HA 0.307 4.653 4.350 -0.007 0.000 0.294 12 T C 0.918 175.631 174.700 0.023 0.000 1.119 12 T CA -1.828 60.273 62.100 0.003 0.000 1.007 12 T CB 2.396 71.262 68.868 -0.002 0.000 1.225 12 T HN -0.025 8.223 8.240 0.013 0.000 0.515 13 L N 2.415 123.647 121.223 0.016 0.000 2.051 13 L HA -0.370 3.986 4.340 0.028 0.000 0.214 13 L C 1.302 178.199 176.870 0.044 0.000 1.076 13 L CA 3.485 58.341 54.840 0.025 0.000 0.758 13 L CB -0.732 41.334 42.059 0.011 0.000 0.890 13 L HN 0.420 8.653 8.230 0.005 0.000 0.433 14 E N -2.347 117.872 120.200 0.032 0.000 2.284 14 E HA -0.344 4.029 4.350 0.038 0.000 0.200 14 E C 2.343 178.971 176.600 0.047 0.000 1.008 14 E CA 2.930 59.351 56.400 0.035 0.000 0.829 14 E CB -0.400 29.312 29.700 0.021 0.000 0.744 14 E HN 0.475 8.847 8.360 0.021 0.001 0.491 15 G N -2.379 106.455 108.800 0.057 0.000 2.459 15 G HA2 -0.053 3.930 3.960 0.038 0.000 0.213 15 G HA3 -0.053 3.956 3.960 0.065 -0.010 0.213 15 G C 0.854 175.847 174.900 0.154 0.000 1.155 15 G CA 1.218 46.361 45.100 0.072 0.000 0.811 15 G HN 0.602 8.725 8.290 0.052 0.198 0.534 16 I N 2.979 123.664 120.570 0.190 0.000 2.099 16 I HA -0.613 3.927 4.170 0.616 0.000 0.239 16 I C 1.177 177.474 176.117 0.300 0.000 1.066 16 I CA 3.747 65.235 61.300 0.314 0.000 1.324 16 I CB -0.170 37.893 38.000 0.105 0.000 1.037 16 I HN -0.396 7.784 8.210 0.127 0.107 0.401 17 Q N -0.656 119.246 119.800 0.171 0.000 1.956 17 Q HA -0.544 3.893 4.340 0.163 0.000 0.208 17 Q C 1.966 178.057 176.000 0.151 0.000 0.998 17 Q CA 3.808 59.699 55.803 0.147 0.000 0.855 17 Q CB -0.254 28.540 28.738 0.095 0.000 0.928 17 Q HN -0.117 8.226 8.270 0.123 0.000 0.418 18 D N -1.214 119.255 120.400 0.115 0.000 2.157 18 D HA -0.393 4.309 4.640 0.104 0.000 0.191 18 D C 2.457 178.841 176.300 0.139 0.000 1.004 18 D CA 3.573 57.634 54.000 0.102 0.000 0.854 18 D CB -0.116 40.713 40.800 0.048 0.000 0.936 18 D HN -0.579 7.848 8.370 0.096 0.000 0.446 19 R N -1.616 118.963 120.500 0.132 0.000 2.081 19 R HA -0.250 4.158 4.340 0.114 0.000 0.235 19 R C 2.606 178.998 176.300 0.153 0.000 1.131 19 R CA 2.603 58.772 56.100 0.114 0.000 0.960 19 R CB -0.554 29.757 30.300 0.018 0.000 0.856 19 R HN -0.100 8.077 8.270 0.143 0.179 0.436 20 V N 0.987 121.030 119.914 0.216 0.000 2.324 20 V HA -0.341 3.892 4.120 0.189 0.000 0.250 20 V C 2.752 178.927 176.094 0.134 0.000 1.060 20 V CA 4.585 67.006 62.300 0.201 0.000 1.042 20 V CB -0.246 31.721 31.823 0.240 0.000 0.650 20 V HN 0.413 8.567 8.190 0.274 0.201 0.450 21 L N -1.544 119.767 121.223 0.145 0.000 2.049 21 L HA -0.313 4.087 4.340 0.101 0.000 0.203 21 L C 1.712 178.653 176.870 0.117 0.000 1.074 21 L CA 3.085 57.998 54.840 0.121 0.000 0.749 21 L CB -0.945 41.185 42.059 0.119 0.000 0.907 21 L HN 0.012 8.251 8.230 0.160 0.087 0.439 22 Y N 0.592 120.903 120.300 0.019 0.000 2.102 22 Y HA -0.560 3.997 4.550 0.012 0.000 0.280 22 Y C 1.986 177.880 175.900 -0.009 0.000 1.178 22 Y CA 4.383 62.485 58.100 0.004 0.000 1.146 22 Y CB -0.155 38.300 38.460 -0.009 0.000 0.968 22 Y HN 0.643 8.957 8.280 0.280 0.133 0.504 23 V N -1.956 117.985 119.914 0.045 0.000 2.343 23 V HA -0.582 3.450 4.120 -0.147 0.000 0.247 23 V C 1.965 178.002 176.094 -0.096 0.000 1.051 23 V CA 4.347 66.606 62.300 -0.069 0.000 1.036 23 V CB -0.039 31.759 31.823 -0.042 0.000 0.654 23 V HN 0.601 8.774 8.190 0.175 0.121 0.451 24 L N -2.158 119.028 121.223 -0.062 0.000 2.131 24 L HA -0.320 3.931 4.340 -0.148 0.000 0.210 24 L C 2.419 179.279 176.870 -0.017 0.000 1.092 24 L CA 2.640 57.437 54.840 -0.073 0.000 0.759 24 L CB -0.525 41.505 42.059 -0.048 0.000 0.903 24 L HN -0.730 7.416 8.230 -0.014 0.076 0.435 25 K N -0.832 119.539 120.400 -0.048 0.000 2.025 25 K HA -0.253 4.061 4.320 -0.009 0.000 0.207 25 K C 1.769 178.314 176.600 -0.091 0.000 1.049 25 K CA 2.664 58.916 56.287 -0.059 0.000 0.933 25 K CB 0.307 32.761 32.500 -0.077 0.000 0.714 25 K HN 0.102 8.082 8.250 -0.062 0.233 0.438 26 L N -3.894 117.213 121.223 -0.194 0.000 2.197 26 L HA -0.364 3.846 4.340 -0.216 0.000 0.215 26 L C 0.803 177.649 176.870 -0.040 0.000 1.095 26 L CA 1.970 56.703 54.840 -0.178 0.000 0.764 26 L CB 0.110 42.025 42.059 -0.241 0.000 0.897 26 L HN -0.204 7.746 8.230 -0.296 0.103 0.436 27 Y N -0.846 119.371 120.300 -0.137 0.000 2.613 27 Y HA -0.148 4.344 4.550 -0.096 0.000 0.354 27 Y C 0.288 176.140 175.900 -0.079 0.000 1.063 27 Y CA -0.284 57.754 58.100 -0.103 0.000 1.384 27 Y CB -0.201 38.194 38.460 -0.108 0.000 1.199 27 Y HN -0.920 7.278 8.280 0.123 0.156 0.517 28 D N 7.376 127.678 120.400 -0.163 0.000 2.172 28 D HA -0.364 4.237 4.640 -0.065 0.000 0.196 28 D C 0.915 177.170 176.300 -0.074 0.000 0.999 28 D CA 2.769 56.702 54.000 -0.113 0.000 0.856 28 D CB 0.316 41.030 40.800 -0.143 0.000 0.934 28 D HN -0.057 8.167 8.370 -0.244 0.000 0.453 29 K N -2.732 117.580 120.400 -0.146 0.000 2.113 29 K HA -0.235 4.063 4.320 -0.036 0.000 0.208 29 K C 0.466 177.131 176.600 0.108 0.000 1.047 29 K CA 1.806 58.084 56.287 -0.016 0.000 0.928 29 K CB 0.065 32.553 32.500 -0.021 0.000 0.716 29 K HN 0.143 8.155 8.250 -0.391 0.003 0.446 30 I N 0.193 120.874 120.570 0.184 0.000 2.304 30 I HA -0.112 4.129 4.170 0.117 0.000 0.291 30 I C -1.613 174.551 176.117 0.078 0.000 1.018 30 I CA -0.435 60.946 61.300 0.134 0.000 1.260 30 I CB 0.777 38.850 38.000 0.121 0.000 1.390 30 I HN -0.187 8.032 8.210 0.252 0.141 0.475 31 D N 8.571 129.010 120.400 0.065 0.000 2.302 31 D HA 0.255 4.914 4.640 0.032 0.000 0.248 31 D C -0.319 176.011 176.300 0.050 0.000 1.094 31 D CA -1.923 52.104 54.000 0.045 0.000 0.897 31 D CB 1.334 42.159 40.800 0.041 0.000 1.200 31 D HN 0.266 8.680 8.370 0.073 0.000 0.429 32 P HA -0.140 4.308 4.420 0.047 0.000 0.215 32 P C 0.561 177.887 177.300 0.044 0.000 1.157 32 P CA 1.887 65.011 63.100 0.041 0.000 0.859 32 P CB 0.516 32.234 31.700 0.029 0.000 0.786 33 E N -1.126 119.096 120.200 0.037 0.000 2.049 33 E HA -0.261 4.109 4.350 0.034 0.000 0.198 33 E C 1.284 177.909 176.600 0.042 0.000 1.007 33 E CA 2.496 58.917 56.400 0.035 0.000 0.809 33 E CB -0.374 29.343 29.700 0.029 0.000 0.749 33 E HN 0.210 8.589 8.360 0.032 0.000 0.450 34 K N -3.729 116.699 120.400 0.047 0.000 2.057 34 K HA -0.215 4.133 4.320 0.047 0.000 0.206 34 K C 0.133 176.775 176.600 0.069 0.000 1.050 34 K CA 1.423 57.743 56.287 0.055 0.000 0.935 34 K CB 0.126 32.662 32.500 0.060 0.000 0.715 34 K HN -0.339 7.938 8.250 0.046 0.000 0.439 35 L N -1.060 120.211 121.223 0.079 0.000 2.573 35 L HA -0.304 4.114 4.340 0.130 0.000 0.290 35 L C -1.865 175.055 176.870 0.083 0.000 1.247 35 L CA 1.614 56.513 54.840 0.099 0.000 0.876 35 L CB 0.420 42.535 42.059 0.093 0.000 1.123 35 L HN -0.406 7.697 8.230 0.072 0.170 0.505 36 S N 3.415 119.170 115.700 0.092 0.000 2.556 36 S HA 0.092 4.602 4.470 0.066 0.000 0.280 36 S C -0.689 173.950 174.600 0.066 0.000 1.141 36 S CA -0.916 57.324 58.200 0.068 0.000 0.883 36 S CB 3.425 66.654 63.200 0.047 0.000 1.103 36 S HN -0.184 8.198 8.310 0.119 0.000 0.453 37 V N 3.025 122.975 119.914 0.060 0.000 2.527 37 V HA -0.294 3.872 4.120 0.078 0.000 0.255 37 V C -1.745 174.362 176.094 0.022 0.000 1.081 37 V CA 2.936 65.269 62.300 0.055 0.000 1.092 37 V CB 0.222 32.074 31.823 0.049 0.000 0.673 37 V HN 0.511 8.735 8.190 0.057 0.000 0.470 38 N N -5.349 113.357 118.700 0.009 0.000 2.735 38 N HA 0.045 4.760 4.740 -0.041 0.000 0.312 38 N C -1.561 173.934 175.510 -0.026 0.000 1.843 38 N CA -0.892 52.147 53.050 -0.019 0.000 0.945 38 N CB -0.783 37.700 38.487 -0.006 0.000 1.299 38 N HN -0.421 7.944 8.380 0.021 0.027 0.489 39 S N 0.253 115.924 115.700 -0.048 0.000 2.659 39 S HA 0.203 4.667 4.470 -0.009 0.000 0.312 39 S C -1.468 173.023 174.600 -0.182 0.000 1.114 39 S CA -0.830 57.350 58.200 -0.033 0.000 1.063 39 S CB 1.466 64.695 63.200 0.047 0.000 0.996 39 S HN -0.106 8.124 8.310 -0.058 0.045 0.478 40 H N 7.036 125.957 119.070 -0.248 0.000 2.765 40 H HA 0.057 4.374 4.556 -0.729 -0.198 0.385 40 H C 1.116 176.282 175.328 -0.270 0.000 1.562 40 H CA 2.314 58.115 56.048 -0.411 0.000 1.473 40 H CB 1.158 30.798 29.762 -0.204 0.000 1.536 40 H HN 0.314 8.619 8.280 0.041 0.000 0.610 41 F N -1.447 118.568 119.950 0.109 0.000 2.711 41 F HA 0.301 4.870 4.527 0.070 0.000 0.296 41 F C 0.759 176.689 175.800 0.216 0.000 1.096 41 F CA 0.707 58.768 58.000 0.101 0.000 1.280 41 F CB 1.228 40.200 39.000 -0.046 0.000 1.060 41 F HN 0.144 8.220 8.300 -0.373 0.000 0.608 42 M N -1.975 117.998 119.600 0.621 0.000 2.449 42 M HA 0.195 4.933 4.480 0.215 -0.129 0.262 42 M C 1.678 178.008 176.300 0.050 0.000 1.152 42 M CA 1.766 57.234 55.300 0.281 0.000 1.104 42 M CB 1.637 34.393 32.600 0.260 0.000 1.416 42 M HN 0.426 9.596 8.290 1.467 0.000 0.519 43 K N -0.446 119.861 120.400 -0.154 0.000 2.262 43 K HA -0.142 4.043 4.320 -0.224 0.000 0.200 43 K C 0.516 177.076 176.600 -0.067 0.000 1.049 43 K CA 2.718 58.827 56.287 -0.296 0.000 0.979 43 K CB 0.177 32.270 32.500 -0.678 0.000 0.773 43 K HN -0.005 8.247 8.250 0.004 0.000 0.474 44 D N -2.804 117.627 120.400 0.052 0.000 3.154 44 D HA 0.073 4.732 4.640 0.032 0.000 0.278 44 D C 1.767 178.125 176.300 0.096 0.000 1.460 44 D CA 1.179 55.220 54.000 0.069 0.000 1.114 44 D CB 1.668 42.521 40.800 0.088 0.000 1.151 44 D HN -0.333 8.129 8.370 0.153 0.000 0.376 45 L N -1.826 119.489 121.223 0.153 0.000 1.989 45 L HA -0.265 4.146 4.340 0.118 0.000 0.211 45 L C 1.183 178.126 176.870 0.122 0.000 1.071 45 L CA 1.718 56.648 54.840 0.151 0.000 0.749 45 L CB 0.630 42.816 42.059 0.213 0.000 0.890 45 L HN -0.691 7.659 8.230 0.200 0.000 0.431 46 G N -2.825 106.061 108.800 0.143 0.000 2.255 46 G HA2 -0.284 3.842 3.960 0.101 0.000 0.239 46 G HA3 -0.284 3.721 3.960 0.075 0.000 0.239 46 G C -0.282 174.680 174.900 0.104 0.000 1.083 46 G CA -0.268 44.895 45.100 0.105 0.000 0.826 46 G HN -0.251 8.087 8.290 0.199 0.072 0.493 47 L N -1.257 120.046 121.223 0.134 0.000 2.567 47 L HA 0.257 4.650 4.340 0.088 0.000 0.238 47 L C -0.172 176.752 176.870 0.090 0.000 1.168 47 L CA -0.421 54.480 54.840 0.103 0.000 0.817 47 L CB 1.137 43.248 42.059 0.086 0.000 1.409 47 L HN 0.655 8.863 8.230 0.185 0.133 0.502 48 D N -2.922 117.518 120.400 0.067 0.000 2.340 48 D HA 0.322 4.999 4.640 0.062 0.000 0.243 48 D C 1.142 177.467 176.300 0.041 0.000 0.988 48 D CA -0.731 53.302 54.000 0.055 0.000 0.959 48 D CB 2.106 42.932 40.800 0.044 0.000 1.226 48 D HN -0.124 8.282 8.370 0.062 0.000 0.509 49 S N 2.239 117.962 115.700 0.039 0.000 2.374 49 S HA -0.464 4.025 4.470 0.030 0.000 0.227 49 S C 1.792 176.396 174.600 0.007 0.000 1.037 49 S CA 3.888 62.104 58.200 0.026 0.000 1.024 49 S CB -0.289 62.927 63.200 0.027 0.000 0.861 49 S HN 0.507 8.842 8.310 0.042 0.000 0.456 50 L N -0.920 120.312 121.223 0.016 0.000 2.189 50 L HA -0.311 4.034 4.340 0.009 0.000 0.214 50 L C 2.063 178.938 176.870 0.008 0.000 1.097 50 L CA 2.633 57.482 54.840 0.015 0.000 0.764 50 L CB -0.646 41.428 42.059 0.026 0.000 0.900 50 L HN -0.112 8.132 8.230 0.023 -0.000 0.436 51 D N -3.137 117.261 120.400 -0.003 0.000 2.271 51 D HA -0.024 4.613 4.640 -0.006 0.000 0.206 51 D C 1.475 177.668 176.300 -0.178 0.000 0.967 51 D CA 2.715 56.682 54.000 -0.056 0.000 0.867 51 D CB 0.716 41.502 40.800 -0.022 0.000 0.960 51 D HN 0.362 8.552 8.370 0.008 0.185 0.509 52 Q N 0.843 120.576 119.800 -0.112 0.000 2.079 52 Q HA -0.186 4.021 4.340 -0.222 0.000 0.200 52 Q C 2.146 178.073 176.000 -0.122 0.000 0.974 52 Q CA 2.872 58.599 55.803 -0.127 0.000 0.840 52 Q CB -0.485 28.236 28.738 -0.028 0.000 0.898 52 Q HN -0.176 7.918 8.270 -0.050 0.147 0.430 53 V N -1.105 118.763 119.914 -0.076 0.000 2.407 53 V HA -0.510 3.578 4.120 -0.053 0.000 0.248 53 V C 1.965 178.009 176.094 -0.084 0.000 1.055 53 V CA 4.700 66.965 62.300 -0.059 0.000 1.049 53 V CB -0.560 31.246 31.823 -0.028 0.000 0.662 53 V HN 0.425 8.584 8.190 -0.052 0.000 0.455 54 E N 0.428 120.561 120.200 -0.111 0.000 2.008 54 E HA -0.284 4.024 4.350 -0.071 0.000 0.191 54 E C 2.480 178.941 176.600 -0.230 0.000 0.986 54 E CA 3.157 59.478 56.400 -0.131 0.000 0.807 54 E CB -0.064 29.580 29.700 -0.094 0.000 0.766 54 E HN -0.857 7.343 8.360 -0.108 0.095 0.450 55 I N 0.358 120.691 120.570 -0.394 0.000 2.113 55 I HA -0.577 3.294 4.170 -0.498 0.000 0.242 55 I C 2.362 178.329 176.117 -0.251 0.000 1.057 55 I CA 4.273 65.307 61.300 -0.443 0.000 1.314 55 I CB -0.180 37.450 38.000 -0.616 0.000 1.022 55 I HN 0.296 8.135 8.210 -0.451 0.101 0.408 56 I N -1.745 118.710 120.570 -0.191 0.000 2.076 56 I HA -0.557 3.557 4.170 -0.093 0.000 0.237 56 I C 2.247 178.321 176.117 -0.072 0.000 1.059 56 I CA 3.177 64.411 61.300 -0.110 0.000 1.317 56 I CB -1.029 36.916 38.000 -0.093 0.000 1.037 56 I HN -0.053 8.045 8.210 -0.204 -0.011 0.398 57 M N -1.121 118.437 119.600 -0.071 0.000 2.255 57 M HA -0.558 3.910 4.480 -0.019 0.000 0.259 57 M C 2.491 178.765 176.300 -0.043 0.000 1.071 57 M CA 3.783 59.058 55.300 -0.041 0.000 1.074 57 M CB -0.613 31.965 32.600 -0.037 0.000 1.384 57 M HN -0.046 8.084 8.290 -0.083 0.110 0.415 58 A N -0.492 122.281 122.820 -0.078 0.000 1.902 58 A HA -0.353 3.925 4.320 -0.070 0.000 0.217 58 A C 1.769 179.300 177.584 -0.088 0.000 1.181 58 A CA 3.448 55.433 52.037 -0.087 0.000 0.623 58 A CB -0.645 18.278 19.000 -0.128 0.000 0.818 58 A HN 0.760 8.607 8.150 -0.112 0.236 0.443 59 M N -2.268 117.312 119.600 -0.034 0.000 2.254 59 M HA -0.245 4.145 4.480 -0.150 0.000 0.265 59 M C 2.642 179.065 176.300 0.206 0.000 1.066 59 M CA 1.633 56.980 55.300 0.078 0.000 1.123 59 M CB -1.132 31.625 32.600 0.261 0.000 1.388 59 M HN 0.077 8.242 8.290 -0.035 0.104 0.425 60 E N -0.243 120.034 120.200 0.128 0.000 2.204 60 E HA -0.351 4.182 4.350 0.305 0.000 0.195 60 E C 2.512 179.145 176.600 0.054 0.000 0.990 60 E CA 3.179 59.671 56.400 0.153 0.000 0.821 60 E CB -0.454 29.299 29.700 0.089 0.000 0.750 60 E HN 0.033 8.339 8.360 0.057 0.088 0.477 61 D N -0.844 119.547 120.400 -0.016 0.000 2.290 61 D HA -0.071 4.540 4.640 -0.048 0.000 0.224 61 D C 1.230 177.452 176.300 -0.130 0.000 0.967 61 D CA 2.247 56.210 54.000 -0.062 0.000 0.893 61 D CB 0.505 41.272 40.800 -0.054 0.000 1.037 61 D HN -0.576 7.640 8.370 -0.026 0.139 0.477 62 E N -1.654 118.417 120.200 -0.215 0.000 2.219 62 E HA -0.315 3.887 4.350 -0.246 0.000 0.198 62 E C 1.006 177.322 176.600 -0.474 0.000 0.998 62 E CA 2.195 58.362 56.400 -0.388 0.000 0.818 62 E CB 0.060 29.414 29.700 -0.577 0.000 0.741 62 E HN 0.180 8.312 8.360 -0.190 0.113 0.477 63 F N -4.470 115.406 119.950 -0.124 0.000 2.680 63 F HA 0.122 4.525 4.527 -0.208 0.000 0.290 63 F C -0.123 175.270 175.800 -0.679 0.000 1.114 63 F CA 0.409 58.222 58.000 -0.312 0.000 1.333 63 F CB 1.944 40.853 39.000 -0.151 0.000 1.091 63 F HN -0.575 7.619 8.300 -0.132 0.027 0.606 64 G N -0.541 108.073 108.800 -0.310 0.000 2.546 64 G HA2 -0.339 3.618 3.960 -0.130 0.000 0.285 64 G HA3 -0.339 3.455 3.960 -0.277 0.000 0.285 64 G C -1.545 173.112 174.900 -0.405 0.000 1.105 64 G CA 0.220 45.141 45.100 -0.298 0.000 1.189 64 G HN -0.786 7.297 8.290 -0.130 0.129 0.534 65 F N 0.646 120.677 119.950 0.135 0.000 2.790 65 F HA 0.291 4.894 4.527 0.126 0.000 0.337 65 F C -1.125 174.727 175.800 0.087 0.000 1.163 65 F CA -1.913 56.166 58.000 0.133 0.000 0.997 65 F CB 3.975 43.089 39.000 0.189 0.000 1.437 65 F HN 0.380 8.607 8.300 0.116 0.143 0.512 66 E N 0.066 120.466 120.200 0.334 0.000 2.675 66 E HA 0.191 4.623 4.350 0.138 0.000 0.236 66 E C -1.796 174.885 176.600 0.134 0.000 1.059 66 E CA -0.880 55.626 56.400 0.176 0.000 0.775 66 E CB 0.211 29.995 29.700 0.141 0.000 1.356 66 E HN 0.202 8.801 8.360 0.398 0.000 0.403 67 I N 4.460 125.062 120.570 0.052 0.000 2.312 67 I HA 0.224 4.411 4.170 0.029 0.000 0.291 67 I C -1.259 174.855 176.117 -0.005 0.000 1.031 67 I CA -2.880 58.393 61.300 -0.044 0.000 1.293 67 I CB 0.635 38.463 38.000 -0.286 0.000 1.403 67 I HN 0.077 8.519 8.210 0.046 -0.204 0.484 68 P HA 0.179 4.615 4.420 0.026 0.000 0.272 68 P C -0.410 176.898 177.300 0.013 0.000 1.230 68 P CA -1.110 62.007 63.100 0.028 0.000 0.788 68 P CB 1.106 32.832 31.700 0.043 0.000 0.949 69 D N -0.187 120.221 120.400 0.013 0.000 2.265 69 D HA -0.297 4.343 4.640 0.001 0.000 0.208 69 D C 2.220 178.529 176.300 0.015 0.000 0.977 69 D CA 3.450 57.455 54.000 0.009 0.000 0.871 69 D CB -0.393 40.414 40.800 0.011 0.000 0.925 69 D HN 0.323 8.702 8.370 0.015 0.000 0.485 70 I N -8.495 112.088 120.570 0.022 0.000 2.493 70 I HA -0.154 4.392 4.170 0.024 -0.362 0.254 70 I C 0.392 176.529 176.117 0.033 0.000 1.160 70 I CA 2.280 63.596 61.300 0.027 0.000 1.445 70 I CB -0.194 37.824 38.000 0.029 0.000 1.086 70 I HN -0.409 7.786 8.210 0.024 0.029 0.433 71 D N 0.043 120.464 120.400 0.034 0.000 2.414 71 D HA 0.007 4.682 4.640 0.059 0.000 0.237 71 D C 1.845 178.148 176.300 0.005 0.000 0.975 71 D CA 3.410 57.435 54.000 0.041 0.000 0.917 71 D CB 1.003 41.845 40.800 0.069 0.000 1.061 71 D HN -0.264 7.954 8.370 0.028 0.169 0.480 72 A N -0.931 121.876 122.820 -0.022 0.000 1.997 72 A HA -0.347 3.942 4.320 -0.051 0.000 0.221 72 A C 0.974 178.561 177.584 0.005 0.000 1.172 72 A CA 2.959 54.979 52.037 -0.028 0.000 0.645 72 A CB -0.341 18.638 19.000 -0.034 0.000 0.813 72 A HN 0.266 8.296 8.150 -0.022 0.107 0.454 73 E N -5.001 115.208 120.200 0.015 0.000 2.158 73 E HA -0.238 4.132 4.350 0.033 0.000 0.191 73 E C 0.749 177.369 176.600 0.033 0.000 0.982 73 E CA 1.825 58.242 56.400 0.028 0.000 0.823 73 E CB 0.133 29.849 29.700 0.027 0.000 0.766 73 E HN -0.247 8.005 8.360 0.013 0.115 0.468 74 K N -2.107 118.311 120.400 0.030 0.000 2.432 74 K HA -0.096 4.242 4.320 0.031 0.000 0.196 74 K C 0.609 177.223 176.600 0.023 0.000 1.038 74 K CA 0.882 57.188 56.287 0.031 0.000 0.986 74 K CB 0.086 32.608 32.500 0.037 0.000 0.782 74 K HN -0.181 7.946 8.250 0.028 0.140 0.485 75 L N 0.066 121.304 121.223 0.026 0.000 2.260 75 L HA 0.047 4.536 4.340 0.014 -0.141 0.289 75 L C -1.063 175.833 176.870 0.043 0.000 1.057 75 L CA -0.333 54.526 54.840 0.032 0.000 0.811 75 L CB 0.354 42.435 42.059 0.038 0.000 1.184 75 L HN -0.410 7.658 8.230 0.025 0.177 0.429 76 M N -0.470 119.068 119.600 -0.104 0.000 2.414 76 M HA 0.238 4.671 4.480 -0.078 0.000 0.357 76 M C -2.020 173.587 176.300 -1.156 0.000 1.059 76 M CA -1.038 54.010 55.300 -0.420 0.000 0.959 76 M CB 0.317 32.614 32.600 -0.505 0.000 1.522 76 M HN 0.303 8.512 8.290 -0.135 0.000 0.551 77 C N -5.676 113.226 119.300 -0.664 0.000 3.285 77 C HA 0.696 4.026 4.460 -1.884 0.000 0.325 77 C C -1.811 173.203 174.990 0.039 0.000 1.304 77 C CA -3.448 55.108 59.018 -0.770 0.000 1.319 77 C CB 2.376 29.846 27.740 -0.451 0.000 1.640 77 C HN -0.546 7.589 8.230 -0.158 0.000 0.477 78 P HA -0.217 4.394 4.420 0.319 0.000 0.217 78 P C 0.875 178.256 177.300 0.135 0.000 1.151 78 P CA 2.619 65.874 63.100 0.259 0.000 0.828 78 P CB 0.533 32.376 31.700 0.238 0.000 0.788 79 Q N -0.332 119.508 119.800 0.067 0.000 2.167 79 Q HA -0.346 4.032 4.340 0.064 0.000 0.202 79 Q C 2.082 178.107 176.000 0.042 0.000 0.970 79 Q CA 3.341 59.172 55.803 0.047 0.000 0.855 79 Q CB -1.166 27.583 28.738 0.018 0.000 0.911 79 Q HN -0.416 7.871 8.270 0.029 0.000 0.438 80 E N -1.966 118.251 120.200 0.029 0.000 2.204 80 E HA -0.225 4.140 4.350 0.026 0.000 0.195 80 E C 2.068 178.713 176.600 0.075 0.000 0.990 80 E CA 3.146 59.567 56.400 0.035 0.000 0.821 80 E CB -0.432 29.273 29.700 0.008 0.000 0.750 80 E HN 0.442 8.701 8.360 0.007 0.105 0.477 81 I N -0.600 120.024 120.570 0.090 0.000 2.277 81 I HA -0.346 3.874 4.170 0.084 0.000 0.243 81 I C 1.738 177.906 176.117 0.086 0.000 1.094 81 I CA 3.555 64.913 61.300 0.097 0.000 1.393 81 I CB 0.266 38.338 38.000 0.121 0.000 1.078 81 I HN -0.675 7.461 8.210 0.102 0.135 0.417 82 V N 0.569 120.528 119.914 0.075 0.000 2.313 82 V HA -0.673 3.440 4.120 -0.012 0.000 0.253 82 V C 1.687 177.778 176.094 -0.005 0.000 1.070 82 V CA 4.461 66.778 62.300 0.028 0.000 1.057 82 V CB -1.102 30.754 31.823 0.055 0.000 0.653 82 V HN -0.388 7.861 8.190 0.099 0.000 0.450 83 D N -0.831 119.582 120.400 0.020 0.000 2.123 83 D HA -0.346 4.281 4.640 -0.023 0.000 0.196 83 D C 2.360 178.647 176.300 -0.022 0.000 0.992 83 D CA 4.131 58.129 54.000 -0.003 0.000 0.833 83 D CB 0.107 40.911 40.800 0.008 0.000 0.954 83 D HN -0.376 8.020 8.370 0.039 -0.002 0.455 84 Y N 0.412 120.641 120.300 -0.119 0.000 2.274 84 Y HA -0.309 4.144 4.550 -0.163 0.000 0.290 84 Y C 2.080 177.811 175.900 -0.283 0.000 1.145 84 Y CA 3.107 61.102 58.100 -0.175 0.000 1.203 84 Y CB 0.071 38.449 38.460 -0.137 0.000 0.984 84 Y HN -0.296 7.979 8.280 0.167 0.106 0.533 85 I N -1.082 119.454 120.570 -0.057 0.000 2.206 85 I HA -0.514 3.523 4.170 -0.220 0.000 0.239 85 I C 1.831 177.848 176.117 -0.167 0.000 1.078 85 I CA 1.572 62.738 61.300 -0.223 0.000 1.367 85 I CB -1.318 36.327 38.000 -0.592 0.000 1.078 85 I HN 0.005 8.070 8.210 -0.033 0.126 0.413 86 A N -0.168 122.576 122.820 -0.126 0.000 1.929 86 A HA -0.455 3.826 4.320 -0.066 0.000 0.221 86 A C 1.980 179.504 177.584 -0.100 0.000 1.211 86 A CA 3.511 55.497 52.037 -0.085 0.000 0.657 86 A CB -1.007 17.958 19.000 -0.059 0.000 0.827 86 A HN 0.635 8.603 8.150 -0.114 0.114 0.462 87 D N -2.263 118.051 120.400 -0.144 0.000 2.106 87 D HA -0.252 4.312 4.640 -0.128 0.000 0.191 87 D C 1.860 178.057 176.300 -0.172 0.000 0.997 87 D CA 2.587 56.484 54.000 -0.172 0.000 0.834 87 D CB 0.082 40.726 40.800 -0.259 0.000 0.956 87 D HN -0.459 7.828 8.370 -0.152 -0.008 0.448 88 K N -2.242 118.017 120.400 -0.234 0.000 2.113 88 K HA -0.273 3.928 4.320 -0.198 0.000 0.208 88 K C 0.280 176.869 176.600 -0.018 0.000 1.047 88 K CA 0.501 56.682 56.287 -0.177 0.000 0.928 88 K CB 0.155 32.453 32.500 -0.335 0.000 0.716 88 K HN -0.637 7.359 8.250 -0.308 0.070 0.446 89 K N -0.450 119.940 120.400 -0.016 0.000 5.230 89 K HA -0.320 4.000 4.320 -0.000 0.000 0.331 89 K C -1.494 175.138 176.600 0.052 0.000 0.863 89 K CA 0.742 57.032 56.287 0.005 0.000 1.030 89 K CB -1.598 30.888 32.500 -0.022 0.000 1.845 89 K HN -0.136 7.966 8.250 -0.051 0.118 0.404 90 D N -1.016 119.442 120.400 0.097 0.000 10.877 90 D HA -0.278 4.447 4.640 0.141 0.000 0.348 90 D C -1.441 175.012 176.300 0.255 0.000 3.124 90 D CA 1.232 55.308 54.000 0.126 0.000 2.670 90 D CB 0.412 41.187 40.800 -0.042 0.000 1.183 90 D HN -0.058 8.375 8.370 0.105 0.000 0.937 91 V N -0.117 120.014 119.914 0.362 0.000 2.982 91 V HA 0.115 4.423 4.120 0.313 0.000 0.368 91 V C -0.548 175.736 176.094 0.317 0.000 1.350 91 V CA -1.177 61.322 62.300 0.332 0.000 1.251 91 V CB -0.099 31.881 31.823 0.262 0.000 1.284 91 V HN -0.009 8.434 8.190 0.422 0.000 0.533 92 Y N 0.816 121.153 120.300 0.062 0.000 2.740 92 Y HA 0.047 4.617 4.550 0.034 0.000 0.356 92 Y C -0.460 175.462 175.900 0.036 0.000 1.101 92 Y CA -0.908 57.216 58.100 0.040 0.000 1.477 92 Y CB -1.304 37.175 38.460 0.032 0.000 1.296 92 Y HN -0.204 8.306 8.280 0.501 0.071 0.507 93 E N 0.020 120.312 120.200 0.154 0.000 2.222 93 E HA 0.187 4.594 4.350 0.096 0.000 0.272 93 E C 0.166 176.800 176.600 0.057 0.000 0.982 93 E CA -0.535 55.924 56.400 0.097 0.000 0.842 93 E CB 1.259 31.012 29.700 0.088 0.000 1.144 93 E HN -0.691 7.662 8.360 0.160 0.103 0.397 94 S N 1.238 116.963 115.700 0.041 0.000 2.589 94 S HA -0.076 4.403 4.470 0.015 0.000 0.256 94 S C 0.165 174.781 174.600 0.026 0.000 1.383 94 S CA 0.997 59.212 58.200 0.025 0.000 0.983 94 S CB 0.533 63.746 63.200 0.021 0.000 0.908 94 S HN 0.151 8.487 8.310 0.043 0.000 0.572 95 G N -1.477 107.333 108.800 0.018 0.000 2.312 95 G HA2 -0.038 3.934 3.960 0.019 0.000 0.347 95 G HA3 -0.038 3.939 3.960 0.029 0.000 0.347 95 G C -2.904 172.004 174.900 0.013 0.000 1.564 95 G CA -0.618 44.494 45.100 0.020 0.000 0.981 95 G HN -0.337 7.960 8.290 0.012 0.000 0.678 96 P HA 0.020 4.444 4.420 0.006 0.000 0.252 96 P C -1.313 175.993 177.300 0.010 0.000 1.694 96 P CA -0.050 63.056 63.100 0.010 0.000 1.163 96 P CB -0.628 31.079 31.700 0.012 0.000 1.934 97 S N 2.864 118.566 115.700 0.003 0.000 2.448 97 S HA 0.162 4.637 4.470 0.008 0.000 0.320 97 S C -0.635 173.960 174.600 -0.008 0.000 1.071 97 S CA -0.133 58.067 58.200 -0.000 0.000 1.113 97 S CB 0.735 63.931 63.200 -0.008 0.000 0.972 97 S HN -0.050 8.238 8.310 -0.001 0.022 0.465 98 S N 4.060 119.758 115.700 -0.004 0.000 2.621 98 S HA 0.321 4.784 4.470 -0.010 0.000 0.302 98 S C 0.315 174.909 174.600 -0.009 0.000 1.093 98 S CA -0.270 57.925 58.200 -0.007 0.000 1.017 98 S CB 0.878 64.076 63.200 -0.003 0.000 1.077 98 S HN 0.305 8.615 8.310 0.001 0.000 0.517 99 G N 0.000 108.793 108.800 -0.011 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 99 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 99 G HN 0.000 8.283 8.290 -0.011 0.000 0.925