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 3crd_3_A DATA FIRST_RESID 1 DATA SEQUENCE MEARDKQVLR SLRLELGAEV LVEGLVLQYL YQEGILTENH IQEINAQTTG DATA SEQUENCE LRKTMLLLDI LPSRGPKAFD TFLDSLQEFP WVREKLKKAR EEAMTDLPAG 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 M HA 0.000 4.475 4.480 -0.009 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 E N 1.573 121.766 120.200 -0.012 0.000 2.212 2 E HA 0.333 4.674 4.350 -0.014 0.000 0.268 2 E C -1.519 175.067 176.600 -0.024 0.000 0.902 2 E CA 0.468 56.859 56.400 -0.015 0.000 0.779 2 E CB 1.976 31.669 29.700 -0.012 0.000 1.172 2 E HN 0.039 8.391 8.360 -0.012 0.000 0.409 3 A N 3.166 125.968 122.820 -0.030 0.000 3.474 3 A HA 0.284 4.575 4.320 -0.048 0.000 0.251 3 A C -1.771 175.782 177.584 -0.052 0.000 1.062 3 A CA 0.560 52.573 52.037 -0.041 0.000 0.945 3 A CB 0.940 19.921 19.000 -0.033 0.000 1.296 3 A HN 0.388 8.523 8.150 -0.026 0.000 0.592 4 R N -0.045 120.415 120.500 -0.066 0.000 2.502 4 R HA 0.279 4.578 4.340 -0.069 0.000 0.174 4 R C 0.259 176.465 176.300 -0.156 0.000 1.201 4 R CA 1.177 57.230 56.100 -0.078 0.000 1.151 4 R CB 1.686 31.960 30.300 -0.043 0.000 1.202 4 R HN -0.017 8.215 8.270 -0.064 0.000 0.509 5 D N -0.454 119.842 120.400 -0.173 0.000 2.178 5 D HA -0.186 4.119 4.640 -0.559 0.000 0.202 5 D C 1.825 177.872 176.300 -0.422 0.000 0.974 5 D CA 3.550 57.335 54.000 -0.359 0.000 0.841 5 D CB -0.337 40.370 40.800 -0.155 0.000 0.953 5 D HN 0.431 8.740 8.370 -0.102 0.000 0.478 6 K N -0.921 119.350 120.400 -0.216 0.000 2.103 6 K HA -0.288 3.937 4.320 -0.159 0.000 0.204 6 K C 1.969 178.473 176.600 -0.161 0.000 1.052 6 K CA 3.243 59.434 56.287 -0.161 0.000 0.945 6 K CB -0.946 31.499 32.500 -0.091 0.000 0.722 6 K HN 0.048 8.184 8.250 -0.153 0.022 0.443 7 Q N -1.574 118.134 119.800 -0.152 0.000 2.119 7 Q HA -0.224 4.067 4.340 -0.082 0.000 0.201 7 Q C 2.553 178.476 176.000 -0.128 0.000 0.972 7 Q CA 3.293 59.029 55.803 -0.112 0.000 0.847 7 Q CB -0.292 28.395 28.738 -0.084 0.000 0.903 7 Q HN -0.049 8.043 8.270 -0.151 0.087 0.433 8 V N 1.136 120.909 119.914 -0.234 0.000 2.307 8 V HA -0.346 3.885 4.120 -0.071 -0.154 0.245 8 V C 1.938 177.960 176.094 -0.119 0.000 1.045 8 V CA 3.534 65.704 62.300 -0.217 0.000 1.024 8 V CB -0.635 30.889 31.823 -0.499 0.000 0.651 8 V HN -0.669 7.335 8.190 -0.311 0.000 0.449 9 L N -1.072 120.002 121.223 -0.250 0.000 1.941 9 L HA -0.490 3.971 4.340 0.201 0.000 0.224 9 L C 2.191 179.070 176.870 0.016 0.000 1.081 9 L CA 3.297 58.124 54.840 -0.020 0.000 0.784 9 L CB -1.317 40.694 42.059 -0.080 0.000 0.894 9 L HN -0.427 7.526 8.230 -0.461 0.000 0.436 10 R N -2.232 118.249 120.500 -0.032 0.000 2.162 10 R HA -0.584 3.747 4.340 -0.015 0.000 0.245 10 R C 2.548 178.853 176.300 0.008 0.000 1.129 10 R CA 3.550 59.641 56.100 -0.016 0.000 0.940 10 R CB -0.170 30.112 30.300 -0.030 0.000 0.875 10 R HN -0.243 7.987 8.270 -0.067 0.000 0.437 11 S N -0.752 114.953 115.700 0.009 0.000 2.482 11 S HA -0.323 4.157 4.470 0.016 0.000 0.226 11 S C 2.314 176.946 174.600 0.054 0.000 1.048 11 S CA 3.265 61.480 58.200 0.026 0.000 1.158 11 S CB -0.709 62.505 63.200 0.023 0.000 1.130 11 S HN -0.453 7.850 8.310 -0.012 0.000 0.413 12 L N 1.579 122.858 121.223 0.094 0.000 2.450 12 L HA -0.155 4.241 4.340 0.094 0.000 0.224 12 L C 2.236 179.181 176.870 0.125 0.000 1.149 12 L CA 1.777 56.691 54.840 0.124 0.000 0.816 12 L CB -1.214 40.958 42.059 0.188 0.000 0.932 12 L HN -0.441 7.852 8.230 0.105 0.000 0.449 13 R N 1.212 121.772 120.500 0.099 0.000 2.080 13 R HA -0.413 3.972 4.340 0.075 0.000 0.236 13 R C 1.809 178.135 176.300 0.044 0.000 1.137 13 R CA 3.723 59.860 56.100 0.062 0.000 0.943 13 R CB -0.257 30.056 30.300 0.022 0.000 0.846 13 R HN 0.498 8.565 8.270 0.087 0.256 0.431 14 L N -4.322 116.922 121.223 0.036 0.000 2.209 14 L HA -0.018 4.335 4.340 0.022 0.000 0.207 14 L C 1.913 178.808 176.870 0.041 0.000 1.094 14 L CA 3.081 57.939 54.840 0.029 0.000 0.790 14 L CB -0.408 41.663 42.059 0.019 0.000 0.932 14 L HN -0.642 7.608 8.230 0.034 0.000 0.447 15 E N 0.562 120.793 120.200 0.052 0.000 2.013 15 E HA -0.384 3.997 4.350 0.052 0.000 0.202 15 E C 2.243 178.887 176.600 0.073 0.000 1.018 15 E CA 3.441 59.877 56.400 0.061 0.000 0.834 15 E CB 0.185 29.925 29.700 0.067 0.000 0.770 15 E HN -0.609 7.783 8.360 0.053 0.000 0.459 16 L N -6.314 114.964 121.223 0.090 0.000 2.478 16 L HA 0.095 4.495 4.340 0.100 0.000 0.223 16 L C 1.578 178.491 176.870 0.072 0.000 1.140 16 L CA 1.924 56.822 54.840 0.097 0.000 0.842 16 L CB -1.145 40.989 42.059 0.125 0.000 0.953 16 L HN -0.501 7.788 8.230 0.098 0.000 0.452 17 G N -2.846 105.989 108.800 0.059 0.000 2.777 17 G HA2 -0.136 3.845 3.960 0.036 0.000 0.211 17 G HA3 -0.136 4.031 3.960 0.029 -0.190 0.211 17 G C -0.299 174.617 174.900 0.028 0.000 1.149 17 G CA 0.140 45.262 45.100 0.037 0.000 0.785 17 G HN -0.573 7.673 8.290 0.063 0.082 0.536 18 A N -0.036 122.804 122.820 0.033 0.000 1.855 18 A HA -0.168 4.163 4.320 0.019 0.000 0.213 18 A C 0.933 178.531 177.584 0.024 0.000 1.195 18 A CA 1.745 53.797 52.037 0.025 0.000 0.610 18 A CB 0.307 19.323 19.000 0.028 0.000 0.837 18 A HN -0.028 7.927 8.150 0.042 0.221 0.444 19 E N -3.931 116.287 120.200 0.030 0.000 2.206 19 E HA 0.028 4.389 4.350 0.018 0.000 0.195 19 E C -0.712 175.902 176.600 0.023 0.000 0.935 19 E CA 0.072 56.486 56.400 0.025 0.000 0.875 19 E CB 1.767 31.484 29.700 0.028 0.000 0.841 19 E HN -0.078 8.305 8.360 0.039 0.000 0.477 20 V N -2.658 117.275 119.914 0.032 0.000 3.620 20 V HA -0.369 3.916 4.120 0.042 -0.140 0.517 20 V C -0.803 175.301 176.094 0.016 0.000 0.682 20 V CA 0.612 62.930 62.300 0.029 0.000 2.072 20 V CB -0.690 31.147 31.823 0.022 0.000 2.489 20 V HN -0.634 7.582 8.190 0.043 0.000 0.513 21 L N 1.860 123.090 121.223 0.011 0.000 2.535 21 L HA 0.350 4.679 4.340 -0.017 0.000 0.259 21 L C -0.412 176.450 176.870 -0.014 0.000 1.263 21 L CA -1.434 53.399 54.840 -0.011 0.000 1.282 21 L CB 1.989 44.032 42.059 -0.027 0.000 1.901 21 L HN 0.211 8.453 8.230 0.020 0.000 0.572 22 V N 0.116 120.014 119.914 -0.027 0.000 3.209 22 V HA -0.231 3.878 4.120 -0.018 0.000 0.305 22 V C -0.726 175.360 176.094 -0.013 0.000 1.127 22 V CA 1.163 63.449 62.300 -0.022 0.000 1.235 22 V CB 0.470 32.274 31.823 -0.031 0.000 0.987 22 V HN -0.106 8.059 8.190 -0.040 0.000 0.499 23 E N 1.769 121.965 120.200 -0.006 0.000 2.232 23 E HA 0.249 4.602 4.350 0.006 0.000 0.265 23 E C -0.743 175.860 176.600 0.004 0.000 1.001 23 E CA -1.538 54.864 56.400 0.004 0.000 0.870 23 E CB 0.958 30.664 29.700 0.010 0.000 1.175 23 E HN -0.009 8.347 8.360 -0.006 0.000 0.407 24 G N -0.118 108.690 108.800 0.014 0.000 3.008 24 G HA2 0.175 4.145 3.960 0.016 0.000 0.148 24 G HA3 0.175 4.141 3.960 0.009 0.000 0.148 24 G C -1.936 172.986 174.900 0.038 0.000 1.184 24 G CA 0.318 45.428 45.100 0.018 0.000 1.087 24 G HN 0.331 8.634 8.290 0.021 0.000 0.602 25 L N -3.755 117.498 121.223 0.049 0.000 2.928 25 L HA 0.361 4.751 4.340 0.082 0.000 0.318 25 L C 0.605 177.540 176.870 0.109 0.000 1.305 25 L CA -0.198 54.688 54.840 0.077 0.000 0.756 25 L CB 0.192 42.292 42.059 0.069 0.000 1.155 25 L HN -0.262 7.992 8.230 0.040 0.000 0.561 26 V N -1.027 118.951 119.914 0.107 0.000 2.719 26 V HA -0.148 4.063 4.120 0.152 0.000 0.252 26 V C 0.240 176.476 176.094 0.237 0.000 1.065 26 V CA 2.452 64.842 62.300 0.151 0.000 1.086 26 V CB -0.240 31.642 31.823 0.099 0.000 0.700 26 V HN 0.029 8.268 8.190 0.082 0.000 0.467 27 L N -2.097 119.248 121.223 0.204 0.000 2.450 27 L HA -0.198 4.265 4.340 0.205 0.000 0.224 27 L C 1.564 178.611 176.870 0.295 0.000 1.149 27 L CA 1.516 56.503 54.840 0.245 0.000 0.816 27 L CB -1.742 40.483 42.059 0.277 0.000 0.932 27 L HN 0.033 8.333 8.230 0.165 0.029 0.449 28 Q N -1.151 118.791 119.800 0.237 0.000 2.096 28 Q HA -0.247 4.208 4.340 0.191 0.000 0.197 28 Q C 2.441 178.561 176.000 0.201 0.000 0.964 28 Q CA 3.045 58.967 55.803 0.198 0.000 0.838 28 Q CB -0.005 28.821 28.738 0.147 0.000 0.906 28 Q HN -0.489 7.718 8.270 0.214 0.191 0.444 29 Y N 0.900 121.265 120.300 0.108 0.000 2.293 29 Y HA -0.285 4.314 4.550 0.081 0.000 0.291 29 Y C 1.056 177.012 175.900 0.094 0.000 1.137 29 Y CA 2.995 61.151 58.100 0.094 0.000 1.202 29 Y CB -0.420 38.099 38.460 0.098 0.000 0.990 29 Y HN -0.756 7.742 8.280 0.364 0.000 0.537 30 L N -0.214 121.007 121.223 -0.003 0.000 1.938 30 L HA -0.473 3.627 4.340 -0.399 0.000 0.212 30 L C 2.011 178.810 176.870 -0.119 0.000 1.085 30 L CA 3.418 58.176 54.840 -0.138 0.000 0.760 30 L CB -0.653 41.447 42.059 0.069 0.000 0.888 30 L HN -0.408 7.978 8.230 0.289 0.018 0.433 31 Y N -2.707 117.562 120.300 -0.051 0.000 2.215 31 Y HA -0.552 3.936 4.550 -0.104 0.000 0.282 31 Y C 2.743 178.587 175.900 -0.094 0.000 1.207 31 Y CA 3.394 61.453 58.100 -0.069 0.000 1.196 31 Y CB -0.666 37.782 38.460 -0.020 0.000 0.969 31 Y HN -0.304 7.954 8.280 0.120 0.095 0.528 32 Q N -2.871 116.961 119.800 0.054 0.000 1.961 32 Q HA -0.248 4.102 4.340 0.018 0.000 0.197 32 Q C 2.240 178.181 176.000 -0.097 0.000 0.977 32 Q CA 2.133 57.929 55.803 -0.013 0.000 0.830 32 Q CB -0.004 28.732 28.738 -0.005 0.000 0.896 32 Q HN -0.753 7.512 8.270 0.057 0.039 0.437 33 E N -2.371 117.688 120.200 -0.236 0.000 2.136 33 E HA -0.310 3.926 4.350 -0.190 0.000 0.202 33 E C 1.464 177.964 176.600 -0.168 0.000 1.019 33 E CA 2.032 58.268 56.400 -0.273 0.000 0.819 33 E CB 0.567 29.921 29.700 -0.576 0.000 0.739 33 E HN 0.054 8.101 8.360 -0.325 0.118 0.458 34 G N -4.684 104.017 108.800 -0.164 0.000 2.425 34 G HA2 -0.254 3.644 3.960 -0.103 0.000 0.177 34 G HA3 -0.254 3.646 3.960 -0.101 0.000 0.177 34 G C 0.555 175.350 174.900 -0.176 0.000 0.999 34 G CA -0.411 44.612 45.100 -0.129 0.000 0.723 34 G HN 0.295 8.346 8.290 -0.194 0.123 0.491 35 I N -0.929 119.531 120.570 -0.183 0.000 2.143 35 I HA -0.410 3.718 4.170 -0.071 0.000 0.245 35 I C -0.484 175.414 176.117 -0.364 0.000 1.068 35 I CA 3.059 64.266 61.300 -0.154 0.000 1.326 35 I CB 0.056 38.012 38.000 -0.073 0.000 1.028 35 I HN -0.554 7.534 8.210 -0.202 0.000 0.412 36 L N -7.156 113.714 121.223 -0.589 0.000 2.400 36 L HA 0.056 2.908 4.340 -2.480 0.000 0.264 36 L C -0.944 175.454 176.870 -0.787 0.000 1.061 36 L CA -0.450 53.630 54.840 -1.267 0.000 0.799 36 L CB 1.979 42.985 42.059 -1.754 0.000 1.240 36 L HN -0.882 7.094 8.230 -0.418 0.004 0.461 37 T N -3.855 110.261 114.554 -0.730 0.000 2.711 37 T HA 0.161 4.494 4.350 -0.028 0.000 0.302 37 T C 0.101 174.875 174.700 0.123 0.000 1.373 37 T CA -1.918 60.098 62.100 -0.140 0.000 1.000 37 T CB 2.347 71.127 68.868 -0.148 0.000 1.483 37 T HN -0.346 7.198 8.240 -1.161 0.000 0.499 38 E N 1.295 121.558 120.200 0.106 0.000 2.132 38 E HA -0.476 3.942 4.350 0.113 0.000 0.218 38 E C 1.947 178.641 176.600 0.157 0.000 1.058 38 E CA 4.498 60.967 56.400 0.115 0.000 0.882 38 E CB -0.254 29.485 29.700 0.065 0.000 0.774 38 E HN 0.547 8.943 8.360 0.059 0.000 0.467 39 N N -2.299 116.496 118.700 0.159 0.000 2.091 39 N HA -0.345 4.459 4.740 0.106 0.000 0.193 39 N C 2.165 177.802 175.510 0.212 0.000 1.021 39 N CA 3.041 56.188 53.050 0.162 0.000 0.862 39 N CB -0.300 38.282 38.487 0.158 0.000 1.018 39 N HN -0.634 7.832 8.380 0.132 -0.007 0.429 40 H N 0.199 119.313 119.070 0.074 0.000 2.293 40 H HA -0.232 4.341 4.556 0.029 0.000 0.300 40 H C 2.386 177.864 175.328 0.251 0.000 1.082 40 H CA 2.549 58.649 56.048 0.087 0.000 1.308 40 H CB 0.191 29.888 29.762 -0.109 0.000 1.375 40 H HN 0.041 8.506 8.280 0.493 0.111 0.495 41 I N 0.258 121.129 120.570 0.501 0.000 2.191 41 I HA -0.500 3.815 4.170 0.241 0.000 0.248 41 I C 2.279 178.490 176.117 0.156 0.000 1.061 41 I CA 3.287 64.746 61.300 0.266 0.000 1.329 41 I CB -0.485 37.578 38.000 0.106 0.000 1.024 41 I HN 0.135 8.666 8.210 0.535 0.000 0.423 42 Q N -1.571 118.307 119.800 0.130 0.000 1.990 42 Q HA -0.381 3.992 4.340 0.055 0.000 0.200 42 Q C 2.655 178.694 176.000 0.064 0.000 0.980 42 Q CA 3.911 59.758 55.803 0.074 0.000 0.832 42 Q CB -0.324 28.448 28.738 0.056 0.000 0.897 42 Q HN -0.566 7.784 8.270 0.152 0.011 0.427 43 E N -0.824 119.413 120.200 0.062 0.000 2.077 43 E HA -0.290 4.067 4.350 0.011 0.000 0.193 43 E C 2.628 179.258 176.600 0.050 0.000 0.989 43 E CA 2.959 59.373 56.400 0.024 0.000 0.800 43 E CB -0.424 29.253 29.700 -0.038 0.000 0.746 43 E HN -0.694 7.653 8.360 0.073 0.057 0.452 44 I N -1.129 119.512 120.570 0.119 0.000 2.142 44 I HA -0.435 3.800 4.170 0.108 0.000 0.240 44 I C 2.071 178.245 176.117 0.095 0.000 1.078 44 I CA 2.864 64.253 61.300 0.149 0.000 1.343 44 I CB -0.844 37.362 38.000 0.343 0.000 1.046 44 I HN 0.559 8.756 8.210 0.173 0.117 0.405 45 N N -0.463 118.284 118.700 0.079 0.000 2.430 45 N HA -0.304 4.454 4.740 0.030 0.000 0.186 45 N C 1.089 176.617 175.510 0.030 0.000 1.032 45 N CA 2.647 55.719 53.050 0.038 0.000 0.893 45 N CB -0.093 38.407 38.487 0.022 0.000 0.957 45 N HN -0.223 8.217 8.380 0.100 0.000 0.442 46 A N -1.280 121.559 122.820 0.033 0.000 1.873 46 A HA -0.147 4.182 4.320 0.016 0.000 0.215 46 A C 0.823 178.417 177.584 0.018 0.000 1.186 46 A CA 1.471 53.520 52.037 0.020 0.000 0.616 46 A CB -0.212 18.796 19.000 0.015 0.000 0.823 46 A HN -0.702 7.358 8.150 0.044 0.116 0.442 47 Q N -3.464 116.350 119.800 0.023 0.000 2.032 47 Q HA -0.377 3.972 4.340 0.015 0.000 0.217 47 Q C 1.246 177.255 176.000 0.016 0.000 1.058 47 Q CA 2.749 58.564 55.803 0.020 0.000 0.911 47 Q CB 0.280 29.036 28.738 0.030 0.000 1.045 47 Q HN -0.395 7.806 8.270 0.031 0.087 0.429 48 T N -5.454 109.110 114.554 0.017 0.000 4.107 48 T HA -0.343 4.015 4.350 0.012 0.000 0.332 48 T C -0.615 174.091 174.700 0.010 0.000 0.795 48 T CA 2.047 64.154 62.100 0.012 0.000 1.900 48 T CB -0.924 67.950 68.868 0.009 0.000 1.940 48 T HN 0.397 8.649 8.240 0.021 0.000 0.832 49 T N -2.797 111.764 114.554 0.012 0.000 3.536 49 T HA 0.131 4.486 4.350 0.008 0.000 0.242 49 T C 0.628 175.335 174.700 0.011 0.000 0.980 49 T CA 0.089 62.194 62.100 0.010 0.000 1.132 49 T CB 1.220 70.093 68.868 0.008 0.000 1.185 49 T HN -0.422 7.774 8.240 0.015 0.053 0.374 50 G N 0.836 109.645 108.800 0.014 0.000 3.675 50 G HA2 -0.185 3.787 3.960 0.020 0.000 0.206 50 G HA3 -0.185 3.783 3.960 0.012 0.000 0.206 50 G C 0.119 175.029 174.900 0.016 0.000 1.086 50 G CA 0.079 45.188 45.100 0.015 0.000 0.894 50 G HN -0.362 7.936 8.290 0.014 0.000 0.412 51 L N 0.859 122.090 121.223 0.012 0.000 2.162 51 L HA -0.099 4.250 4.340 0.014 0.000 0.205 51 L C 1.363 178.240 176.870 0.011 0.000 1.086 51 L CA 1.390 56.237 54.840 0.012 0.000 0.778 51 L CB -0.186 41.879 42.059 0.010 0.000 0.928 51 L HN -0.513 7.723 8.230 0.010 0.000 0.446 52 R N -0.746 119.760 120.500 0.009 0.000 2.159 52 R HA -0.428 3.911 4.340 -0.001 0.000 0.237 52 R C 1.914 178.216 176.300 0.004 0.000 1.131 52 R CA 3.432 59.534 56.100 0.004 0.000 0.982 52 R CB -0.345 29.958 30.300 0.004 0.000 0.868 52 R HN -0.542 7.733 8.270 0.009 0.000 0.453 53 K N -1.803 118.607 120.400 0.017 0.000 2.001 53 K HA -0.335 4.005 4.320 0.034 0.000 0.214 53 K C 1.536 178.141 176.600 0.008 0.000 1.050 53 K CA 3.801 60.105 56.287 0.027 0.000 0.934 53 K CB -1.008 31.519 32.500 0.045 0.000 0.718 53 K HN 0.285 8.513 8.250 0.020 0.033 0.443 54 T N 1.294 115.856 114.554 0.013 0.000 2.699 54 T HA -0.399 3.958 4.350 0.012 0.000 0.268 54 T C 2.101 176.780 174.700 -0.036 0.000 1.036 54 T CA 3.824 65.928 62.100 0.007 0.000 1.147 54 T CB -0.709 68.180 68.868 0.035 0.000 0.862 54 T HN -0.626 7.627 8.240 0.021 0.000 0.446 55 M N 1.683 121.268 119.600 -0.025 0.000 2.106 55 M HA -0.541 3.916 4.480 -0.038 0.000 0.259 55 M C 1.972 178.224 176.300 -0.079 0.000 1.068 55 M CA 4.162 59.438 55.300 -0.041 0.000 1.100 55 M CB -0.008 32.577 32.600 -0.024 0.000 1.351 55 M HN -0.796 7.415 8.290 -0.008 0.074 0.404 56 L N -0.751 120.427 121.223 -0.075 0.000 1.934 56 L HA -0.470 3.802 4.340 -0.113 0.000 0.227 56 L C 2.129 178.886 176.870 -0.189 0.000 1.084 56 L CA 3.819 58.592 54.840 -0.112 0.000 0.790 56 L CB -0.878 41.143 42.059 -0.063 0.000 0.896 56 L HN 0.474 8.471 8.230 -0.045 0.206 0.437 57 L N -2.178 118.923 121.223 -0.204 0.000 2.011 57 L HA -0.487 3.697 4.340 -0.260 0.000 0.225 57 L C 2.642 179.314 176.870 -0.330 0.000 1.084 57 L CA 3.590 58.250 54.840 -0.300 0.000 0.791 57 L CB -0.823 40.983 42.059 -0.421 0.000 0.898 57 L HN -0.627 7.516 8.230 -0.145 0.000 0.440 58 L N -6.356 114.679 121.223 -0.314 0.000 2.261 58 L HA -0.366 3.837 4.340 -0.228 0.000 0.216 58 L C 1.202 177.989 176.870 -0.139 0.000 1.114 58 L CA 2.601 57.317 54.840 -0.207 0.000 0.777 58 L CB -0.834 41.157 42.059 -0.113 0.000 0.910 58 L HN -0.434 7.618 8.230 -0.296 0.000 0.440 59 D N -2.726 117.583 120.400 -0.151 0.000 2.301 59 D HA 0.044 4.625 4.640 -0.097 0.000 0.206 59 D C 1.314 177.513 176.300 -0.167 0.000 0.979 59 D CA 1.995 55.917 54.000 -0.129 0.000 0.874 59 D CB 1.188 41.920 40.800 -0.112 0.000 0.968 59 D HN 0.052 8.035 8.370 -0.171 0.284 0.510 60 I N -1.684 118.734 120.570 -0.253 0.000 2.270 60 I HA -0.177 3.804 4.170 -0.314 0.000 0.239 60 I C 1.854 177.865 176.117 -0.177 0.000 1.080 60 I CA 2.598 63.687 61.300 -0.352 0.000 1.383 60 I CB 0.234 37.708 38.000 -0.876 0.000 1.097 60 I HN 0.058 7.888 8.210 -0.265 0.221 0.420 61 L N -0.357 120.793 121.223 -0.121 0.000 2.034 61 L HA -0.310 4.048 4.340 0.030 0.000 0.217 61 L C -0.293 176.556 176.870 -0.035 0.000 1.077 61 L CA 4.264 59.087 54.840 -0.027 0.000 0.769 61 L CB -3.155 38.903 42.059 -0.002 0.000 0.890 61 L HN 0.158 8.287 8.230 -0.168 0.000 0.435 62 P HA -0.247 4.141 4.420 -0.053 0.000 0.219 62 P C -0.226 177.050 177.300 -0.040 0.000 1.145 62 P CA 2.042 65.110 63.100 -0.054 0.000 0.813 62 P CB -0.046 31.617 31.700 -0.060 0.000 0.771 63 S N -6.484 109.193 115.700 -0.039 0.000 3.624 63 S HA 0.048 4.508 4.470 -0.016 0.000 0.244 63 S C -0.526 174.076 174.600 0.003 0.000 1.115 63 S CA 0.187 58.374 58.200 -0.021 0.000 0.820 63 S CB 1.323 64.506 63.200 -0.029 0.000 0.964 63 S HN 0.016 8.101 8.310 -0.054 0.193 0.508 64 R N 2.711 123.216 120.500 0.007 0.000 2.471 64 R HA 0.174 4.563 4.340 0.081 0.000 0.292 64 R C -1.503 174.920 176.300 0.205 0.000 1.192 64 R CA -1.271 54.887 56.100 0.098 0.000 1.257 64 R CB -0.258 30.119 30.300 0.130 0.000 1.130 64 R HN 0.263 8.439 8.270 -0.042 0.069 0.558 65 G N 2.477 111.350 108.800 0.122 0.000 3.716 65 G HA2 0.049 4.082 3.960 0.122 0.000 0.243 65 G HA3 0.049 4.088 3.960 0.131 0.000 0.243 65 G C -2.774 172.174 174.900 0.079 0.000 3.921 65 G CA 0.292 45.464 45.100 0.121 0.000 0.492 65 G HN -0.266 8.070 8.290 0.076 0.000 0.256 66 P HA 0.191 4.638 4.420 0.045 0.000 0.276 66 P C -0.444 176.895 177.300 0.066 0.000 1.230 66 P CA -0.459 62.670 63.100 0.048 0.000 0.776 66 P CB 1.174 32.892 31.700 0.030 0.000 0.888 67 K N -0.079 120.369 120.400 0.080 0.000 2.938 67 K HA -0.462 3.934 4.320 0.126 0.000 0.250 67 K C -0.360 176.327 176.600 0.146 0.000 0.939 67 K CA 1.156 57.508 56.287 0.108 0.000 0.694 67 K CB -1.242 31.303 32.500 0.074 0.000 1.267 67 K HN 0.352 8.642 8.250 0.067 0.000 0.483 68 A N -3.522 119.404 122.820 0.176 0.000 2.169 68 A HA -0.092 4.316 4.320 0.146 0.000 0.212 68 A C 0.960 178.762 177.584 0.363 0.000 1.153 68 A CA 1.579 53.741 52.037 0.207 0.000 0.756 68 A CB -0.342 18.759 19.000 0.168 0.000 0.813 68 A HN -0.664 7.540 8.150 0.160 0.041 0.471 69 F N 0.332 120.402 119.950 0.201 0.000 1.999 69 F HA -0.451 4.372 4.527 0.493 0.000 0.293 69 F C 1.211 177.120 175.800 0.183 0.000 1.173 69 F CA 3.859 62.022 58.000 0.272 0.000 1.162 69 F CB -0.005 39.107 39.000 0.187 0.000 0.981 69 F HN -0.457 8.053 8.300 0.439 0.053 0.479 70 D N -3.701 116.830 120.400 0.219 0.000 2.263 70 D HA -0.403 4.243 4.640 0.009 0.000 0.193 70 D C 2.154 178.488 176.300 0.058 0.000 1.013 70 D CA 3.713 57.760 54.000 0.079 0.000 0.892 70 D CB -0.514 40.353 40.800 0.111 0.000 0.909 70 D HN 0.351 8.934 8.370 0.356 0.000 0.449 71 T N 0.655 115.303 114.554 0.157 0.000 2.770 71 T HA -0.175 4.390 4.350 0.358 0.000 0.258 71 T C 1.553 176.484 174.700 0.385 0.000 1.039 71 T CA 3.324 65.601 62.100 0.295 0.000 1.143 71 T CB 0.270 69.258 68.868 0.199 0.000 0.866 71 T HN -0.605 7.721 8.240 0.179 0.022 0.428 72 F N 3.705 123.746 119.950 0.151 0.000 2.225 72 F HA -0.260 4.400 4.527 0.223 0.000 0.302 72 F C 2.234 178.019 175.800 -0.026 0.000 1.068 72 F CA 2.245 60.302 58.000 0.095 0.000 1.327 72 F CB -0.520 38.493 39.000 0.022 0.000 1.043 72 F HN 0.304 8.632 8.300 0.355 0.184 0.506 73 L N -2.912 117.940 121.223 -0.618 0.000 2.209 73 L HA -0.276 3.458 4.340 -1.010 0.000 0.207 73 L C 1.110 177.864 176.870 -0.194 0.000 1.094 73 L CA 2.502 56.942 54.840 -0.666 0.000 0.790 73 L CB -0.584 41.122 42.059 -0.588 0.000 0.932 73 L HN 0.086 8.052 8.230 -0.380 0.036 0.447 74 D N -2.881 117.444 120.400 -0.124 0.000 2.309 74 D HA -0.160 4.389 4.640 -0.151 0.000 0.212 74 D C 0.877 176.941 176.300 -0.392 0.000 0.968 74 D CA 2.252 56.129 54.000 -0.206 0.000 0.882 74 D CB 0.401 41.128 40.800 -0.122 0.000 0.918 74 D HN -0.058 8.155 8.370 -0.063 0.120 0.503 75 S N -2.251 113.222 115.700 -0.378 0.000 2.456 75 S HA -0.085 4.064 4.470 -0.536 0.000 0.224 75 S C -0.103 174.349 174.600 -0.248 0.000 1.035 75 S CA 1.024 59.044 58.200 -0.300 0.000 0.940 75 S CB 1.002 64.274 63.200 0.119 0.000 0.799 75 S HN -0.651 7.367 8.310 -0.185 0.181 0.508 76 L N 2.805 123.753 121.223 -0.458 0.000 4.455 76 L HA -0.336 3.670 4.340 -0.557 0.000 0.326 76 L C 1.346 176.988 176.870 -2.046 0.000 1.204 76 L CA 0.850 55.100 54.840 -0.982 0.000 1.092 76 L CB -1.092 40.522 42.059 -0.741 0.000 1.655 76 L HN -1.049 6.892 8.230 -0.303 0.106 0.361 77 Q N 2.279 121.516 119.800 -0.939 0.000 2.344 77 Q HA -0.369 3.722 4.340 -0.437 -0.013 0.212 77 Q C 0.152 175.796 176.000 -0.594 0.000 0.991 77 Q CA 2.471 57.905 55.803 -0.615 0.000 0.897 77 Q CB -0.251 28.354 28.738 -0.222 0.000 0.915 77 Q HN 0.615 8.583 8.270 -0.513 -0.005 0.438 78 E N -4.845 114.957 120.200 -0.663 0.000 2.660 78 E HA 0.164 4.470 4.350 -0.073 0.000 0.216 78 E C 0.614 177.156 176.600 -0.096 0.000 0.986 78 E CA -0.870 55.392 56.400 -0.229 0.000 1.037 78 E CB -0.506 29.140 29.700 -0.091 0.000 1.041 78 E HN -0.230 7.615 8.360 -0.752 0.064 0.480 79 F N 2.241 122.173 119.950 -0.030 0.000 2.083 79 F HA -0.467 4.080 4.527 -0.099 -0.080 0.280 79 F C -0.150 175.647 175.800 -0.005 0.000 1.078 79 F CA 4.638 62.601 58.000 -0.063 0.000 1.335 79 F CB -3.570 35.365 39.000 -0.109 0.000 0.935 79 F HN 0.904 7.935 8.300 -1.776 0.204 0.498 80 P HA -0.377 4.126 4.420 0.138 0.000 0.221 80 P C -0.575 176.855 177.300 0.216 0.000 1.153 80 P CA 2.185 65.404 63.100 0.198 0.000 0.858 80 P CB -0.358 31.458 31.700 0.193 0.000 0.783 81 W N -5.880 115.432 121.300 0.019 0.000 2.974 81 W HA 0.221 4.883 4.660 0.005 0.000 0.250 81 W C 0.267 176.774 176.519 -0.019 0.000 1.074 81 W CA 0.788 58.133 57.345 -0.002 0.000 1.410 81 W CB 2.396 31.852 29.460 -0.006 0.000 0.846 81 W HN 0.253 8.446 8.180 0.292 0.162 0.680 82 V N -1.444 118.577 119.914 0.177 0.000 2.599 82 V HA -0.081 4.094 4.120 0.091 0.000 0.245 82 V C 1.495 177.544 176.094 -0.074 0.000 1.046 82 V CA 2.862 65.193 62.300 0.052 0.000 1.065 82 V CB -0.059 31.763 31.823 -0.002 0.000 0.703 82 V HN -0.643 7.585 8.190 0.191 0.076 0.464 83 R N 0.670 121.136 120.500 -0.057 0.000 2.092 83 R HA -0.283 3.946 4.340 -0.186 0.000 0.231 83 R C 1.810 178.057 176.300 -0.088 0.000 1.119 83 R CA 3.474 59.522 56.100 -0.087 0.000 0.970 83 R CB -0.104 30.214 30.300 0.030 0.000 0.864 83 R HN 0.160 8.276 8.270 0.014 0.163 0.440 84 E N 0.082 120.229 120.200 -0.089 0.000 2.007 84 E HA -0.277 4.021 4.350 -0.086 0.000 0.194 84 E C 2.497 179.005 176.600 -0.154 0.000 0.999 84 E CA 2.859 59.185 56.400 -0.123 0.000 0.811 84 E CB -0.720 28.883 29.700 -0.162 0.000 0.762 84 E HN -0.514 7.808 8.360 -0.063 0.000 0.450 85 K N -2.274 117.979 120.400 -0.246 0.000 2.360 85 K HA -0.259 3.928 4.320 -0.221 0.000 0.201 85 K C 2.287 178.842 176.600 -0.076 0.000 1.046 85 K CA 1.661 57.817 56.287 -0.217 0.000 0.940 85 K CB -0.824 31.493 32.500 -0.305 0.000 0.748 85 K HN -0.602 7.453 8.250 -0.326 0.000 0.465 86 L N -0.783 120.409 121.223 -0.051 0.000 2.056 86 L HA -0.188 4.219 4.340 0.112 0.000 0.202 86 L C 1.499 178.430 176.870 0.101 0.000 1.086 86 L CA 2.565 57.428 54.840 0.040 0.000 0.758 86 L CB 0.298 42.308 42.059 -0.081 0.000 0.912 86 L HN -0.393 7.672 8.230 -0.094 0.108 0.446 87 K N -1.243 119.179 120.400 0.037 0.000 2.360 87 K HA -0.380 4.043 4.320 0.172 0.000 0.201 87 K C 2.708 179.336 176.600 0.047 0.000 1.046 87 K CA 3.430 59.761 56.287 0.073 0.000 0.940 87 K CB -0.329 32.181 32.500 0.017 0.000 0.748 87 K HN 0.269 8.394 8.250 -0.035 0.104 0.465 88 K N -1.907 118.496 120.400 0.006 0.000 2.167 88 K HA -0.106 4.207 4.320 -0.012 0.000 0.203 88 K C 1.688 178.292 176.600 0.007 0.000 1.052 88 K CA 1.254 57.533 56.287 -0.014 0.000 0.956 88 K CB -0.854 31.609 32.500 -0.062 0.000 0.735 88 K HN 0.202 8.465 8.250 -0.013 -0.021 0.451 89 A N -0.640 122.202 122.820 0.037 0.000 2.169 89 A HA -0.128 4.207 4.320 0.024 0.000 0.212 89 A C 1.399 179.019 177.584 0.060 0.000 1.153 89 A CA 2.287 54.355 52.037 0.052 0.000 0.756 89 A CB -0.458 18.592 19.000 0.085 0.000 0.813 89 A HN 0.450 8.449 8.150 0.046 0.179 0.471 90 R N -1.114 119.441 120.500 0.091 0.000 2.100 90 R HA -0.193 4.155 4.340 0.013 0.000 0.220 90 R C 1.456 177.771 176.300 0.026 0.000 1.091 90 R CA 2.655 58.796 56.100 0.068 0.000 0.986 90 R CB -0.011 30.386 30.300 0.161 0.000 0.888 90 R HN -0.013 8.201 8.270 0.105 0.119 0.444 91 E N -3.018 117.199 120.200 0.027 0.000 2.158 91 E HA -0.168 4.187 4.350 0.009 0.000 0.191 91 E C 0.828 177.429 176.600 0.001 0.000 0.982 91 E CA 2.494 58.901 56.400 0.011 0.000 0.823 91 E CB 0.233 29.937 29.700 0.007 0.000 0.766 91 E HN -0.538 7.755 8.360 0.038 0.090 0.468 92 E N -2.746 117.455 120.200 0.002 0.000 2.065 92 E HA -0.068 4.279 4.350 -0.005 0.000 0.191 92 E C 1.531 178.128 176.600 -0.006 0.000 0.960 92 E CA 1.205 57.603 56.400 -0.003 0.000 0.824 92 E CB 0.589 30.287 29.700 -0.003 0.000 0.793 92 E HN -0.566 7.681 8.360 0.009 0.119 0.459 93 A N -1.747 121.070 122.820 -0.004 0.000 2.186 93 A HA -0.197 4.116 4.320 -0.012 0.000 0.219 93 A C -0.451 177.117 177.584 -0.028 0.000 1.159 93 A CA 1.592 53.620 52.037 -0.016 0.000 0.680 93 A CB 0.081 19.069 19.000 -0.019 0.000 0.787 93 A HN 0.088 8.102 8.150 0.005 0.139 0.467 94 M N -1.461 118.124 119.600 -0.024 0.000 2.055 94 M HA 0.167 4.853 4.480 -0.036 -0.227 0.347 94 M C -1.103 175.186 176.300 -0.018 0.000 1.123 94 M CA -0.412 54.872 55.300 -0.027 0.000 1.035 94 M CB -0.654 31.930 32.600 -0.027 0.000 1.484 94 M HN -0.770 7.438 8.290 -0.016 0.072 0.428 95 T N 4.710 119.254 114.554 -0.018 0.000 2.564 95 T HA 0.302 4.645 4.350 -0.011 0.000 0.265 95 T C -1.592 173.100 174.700 -0.013 0.000 0.908 95 T CA -0.660 61.432 62.100 -0.013 0.000 1.166 95 T CB 1.856 70.717 68.868 -0.011 0.000 1.497 95 T HN -0.089 8.138 8.240 -0.022 0.000 0.484 96 D N -1.653 118.740 120.400 -0.011 0.000 1.697 96 D HA 0.088 4.721 4.640 -0.011 0.000 0.521 96 D C -1.147 175.149 176.300 -0.008 0.000 1.190 96 D CA 0.488 54.482 54.000 -0.010 0.000 1.081 96 D CB 0.783 41.577 40.800 -0.009 0.000 2.624 96 D HN 0.156 8.520 8.370 -0.010 0.000 0.313 97 L N 2.184 123.403 121.223 -0.007 0.000 2.319 97 L HA 0.358 4.695 4.340 -0.006 0.000 0.281 97 L C -2.140 174.727 176.870 -0.005 0.000 1.005 97 L CA -1.770 53.067 54.840 -0.006 0.000 0.828 97 L CB 0.238 42.294 42.059 -0.005 0.000 1.227 97 L HN -0.480 7.746 8.230 -0.007 0.000 0.415 98 P HA 0.120 4.538 4.420 -0.005 0.000 0.275 98 P C -1.550 175.748 177.300 -0.004 0.000 1.227 98 P CA -0.115 62.982 63.100 -0.004 0.000 0.781 98 P CB 0.843 32.540 31.700 -0.004 0.000 0.906 99 A N 0.913 123.731 122.820 -0.003 0.000 2.312 99 A HA 0.797 5.115 4.320 -0.003 0.000 0.310 99 A C -0.097 177.486 177.584 -0.002 0.000 1.139 99 A CA -0.095 51.941 52.037 -0.003 0.000 0.886 99 A CB 1.232 20.230 19.000 -0.003 0.000 1.350 99 A HN 0.781 8.929 8.150 -0.004 0.000 0.479 100 G N 0.000 108.799 108.800 -0.002 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 100 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 100 G HN 0.000 8.289 8.290 -0.002 0.000 0.925