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 1v5j_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLSP PRGLVAVRTP RGVLLHWDPP ELVPKRLDGY VLEGRQGSQG DATA SEQUENCE WEVLDPAVAG TETELLVPGL IKDVLYEFRL VAFAGSFVSD PSNTANVSTS DATA SEQUENCE GLSGPSSG 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 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 2 S N 0.189 115.876 115.700 -0.021 0.000 3.305 2 S HA -0.189 4.264 4.470 -0.028 0.000 0.392 2 S C -0.738 173.846 174.600 -0.026 0.000 0.833 2 S CA 0.292 58.478 58.200 -0.024 0.000 1.355 2 S CB 0.176 63.365 63.200 -0.020 0.000 1.105 2 S HN -0.000 8.297 8.310 -0.022 0.000 0.614 3 S N 1.614 117.294 115.700 -0.033 0.000 2.751 3 S HA 0.146 4.598 4.470 -0.028 0.000 0.247 3 S C -0.308 174.265 174.600 -0.045 0.000 1.103 3 S CA -0.388 57.791 58.200 -0.034 0.000 1.090 3 S CB 0.551 63.731 63.200 -0.034 0.000 0.928 3 S HN 0.196 8.483 8.310 -0.038 0.000 0.502 4 G N 0.625 109.396 108.800 -0.049 0.000 2.447 4 G HA2 -0.127 3.803 3.960 -0.051 0.000 0.220 4 G HA3 -0.127 3.791 3.960 -0.071 0.000 0.220 4 G C -2.309 172.532 174.900 -0.098 0.000 1.261 4 G CA -0.692 44.368 45.100 -0.066 0.000 1.000 4 G HN -0.588 7.622 8.290 -0.042 0.055 0.515 5 S N 0.148 115.753 115.700 -0.158 0.000 2.461 5 S HA 0.328 4.698 4.470 -0.168 0.000 0.245 5 S C -1.878 172.481 174.600 -0.402 0.000 1.039 5 S CA -0.273 57.807 58.200 -0.200 0.000 1.077 5 S CB 0.528 63.650 63.200 -0.131 0.000 1.171 5 S HN -0.103 8.098 8.310 -0.182 0.000 0.433 6 S N 4.048 119.476 115.700 -0.453 0.000 2.588 6 S HA 0.187 4.022 4.470 -1.058 0.000 0.275 6 S C -0.939 173.446 174.600 -0.359 0.000 1.130 6 S CA -0.413 57.320 58.200 -0.778 0.000 0.855 6 S CB 2.919 65.475 63.200 -1.073 0.000 1.116 6 S HN 0.070 8.201 8.310 -0.299 0.000 0.472 7 G N 0.948 109.599 108.800 -0.248 0.000 4.464 7 G HA2 0.182 4.098 3.960 -0.073 0.000 0.297 7 G HA3 0.182 4.132 3.960 -0.017 0.000 0.297 7 G C -2.315 172.591 174.900 0.010 0.000 1.342 7 G CA -0.165 44.897 45.100 -0.063 0.000 1.335 7 G HN 0.356 8.474 8.290 -0.286 0.000 0.609 8 L N 1.275 122.492 121.223 -0.009 0.000 2.372 8 L HA 0.409 4.898 4.340 0.045 -0.122 0.274 8 L C -1.847 175.027 176.870 0.007 0.000 0.988 8 L CA -1.250 53.608 54.840 0.031 0.000 0.833 8 L CB 2.385 44.492 42.059 0.081 0.000 1.236 8 L HN -0.567 7.570 8.230 -0.067 0.054 0.410 9 S N 7.329 123.038 115.700 0.016 0.000 2.584 9 S HA 0.345 4.820 4.470 0.009 0.000 0.273 9 S C -1.216 173.402 174.600 0.031 0.000 1.311 9 S CA -1.730 56.481 58.200 0.020 0.000 1.034 9 S CB 0.392 63.609 63.200 0.028 0.000 0.939 9 S HN 0.371 8.581 8.310 0.024 0.114 0.513 10 P HA 0.254 4.700 4.420 0.044 0.000 0.275 10 P C -2.034 175.316 177.300 0.082 0.000 1.266 10 P CA -1.671 61.456 63.100 0.045 0.000 0.793 10 P CB -1.056 30.659 31.700 0.025 0.000 1.074 11 P HA 0.224 4.830 4.420 0.171 -0.084 0.277 11 P C -0.960 176.399 177.300 0.098 0.000 1.276 11 P CA -0.721 62.456 63.100 0.129 0.000 0.788 11 P CB 1.304 33.043 31.700 0.065 0.000 1.114 12 R N -4.728 115.846 120.500 0.124 0.000 2.766 12 R HA 0.271 4.662 4.340 0.085 0.000 0.270 12 R C -0.322 176.053 176.300 0.125 0.000 1.035 12 R CA -1.391 54.771 56.100 0.102 0.000 0.911 12 R CB 2.914 33.262 30.300 0.080 0.000 1.243 12 R HN -0.322 8.048 8.270 0.167 0.000 0.460 13 G N -0.580 108.278 108.800 0.096 0.000 2.356 13 G HA2 -0.350 3.654 3.960 0.074 0.000 0.296 13 G HA3 -0.350 3.658 3.960 0.080 0.000 0.296 13 G C -0.433 174.544 174.900 0.128 0.000 1.022 13 G CA 0.619 45.774 45.100 0.092 0.000 0.961 13 G HN 0.465 8.801 8.290 0.077 0.000 0.510 14 L N 1.588 122.893 121.223 0.136 0.000 2.315 14 L HA 0.438 5.135 4.340 0.241 -0.213 0.283 14 L C -0.828 176.107 176.870 0.108 0.000 1.089 14 L CA -0.068 54.870 54.840 0.164 0.000 0.833 14 L CB 0.113 42.257 42.059 0.143 0.000 1.170 14 L HN -0.899 7.607 8.230 0.113 -0.209 0.442 15 V N -2.702 117.251 119.914 0.065 0.000 3.141 15 V HA 0.476 4.616 4.120 0.033 0.000 0.312 15 V C -2.347 173.659 176.094 -0.146 0.000 1.157 15 V CA -2.949 59.338 62.300 -0.021 0.000 1.041 15 V CB 3.395 35.189 31.823 -0.048 0.000 1.071 15 V HN 0.695 8.822 8.190 0.084 0.114 0.441 16 A N 0.517 123.247 122.820 -0.150 0.000 2.385 16 A HA 0.619 4.869 4.320 -0.391 -0.164 0.290 16 A C -2.031 175.440 177.584 -0.189 0.000 1.094 16 A CA -1.059 50.837 52.037 -0.235 0.000 0.729 16 A CB 2.320 21.262 19.000 -0.098 0.000 1.194 16 A HN 0.249 8.357 8.150 -0.069 0.000 0.442 17 V N 4.087 123.831 119.914 -0.282 0.000 2.334 17 V HA 0.280 4.343 4.120 -0.095 0.000 0.281 17 V C -1.526 174.522 176.094 -0.076 0.000 1.016 17 V CA -2.230 59.975 62.300 -0.158 0.000 0.832 17 V CB 3.184 34.902 31.823 -0.174 0.000 0.999 17 V HN 1.285 9.110 8.190 -0.398 0.126 0.439 18 R N 9.052 129.541 120.500 -0.019 0.000 2.449 18 R HA -0.078 4.267 4.340 0.007 0.000 0.296 18 R C -0.305 175.997 176.300 0.003 0.000 1.047 18 R CA 0.618 56.722 56.100 0.008 0.000 1.018 18 R CB -0.358 29.963 30.300 0.034 0.000 0.962 18 R HN 0.503 8.771 8.270 -0.004 0.000 0.428 19 T N 4.267 118.822 114.554 0.001 0.000 2.910 19 T HA 0.526 4.880 4.350 0.005 0.000 0.287 19 T C -1.945 172.757 174.700 0.003 0.000 1.050 19 T CA -3.086 59.016 62.100 0.003 0.000 1.011 19 T CB 1.947 70.816 68.868 0.003 0.000 1.195 19 T HN 0.803 8.927 8.240 -0.002 0.115 0.540 20 P HA 0.027 4.448 4.420 0.003 0.000 0.219 20 P C 0.070 177.370 177.300 0.000 0.000 1.154 20 P CA 1.305 64.406 63.100 0.002 0.000 0.826 20 P CB 0.534 32.235 31.700 0.002 0.000 0.795 21 R N -2.348 118.152 120.500 -0.000 0.000 2.275 21 R HA -0.030 4.310 4.340 -0.001 0.000 0.199 21 R C 0.407 176.706 176.300 -0.002 0.000 0.989 21 R CA 0.521 56.621 56.100 -0.001 0.000 1.016 21 R CB 0.693 30.992 30.300 -0.001 0.000 0.918 21 R HN -0.247 8.024 8.270 0.000 0.000 0.473 22 G N -2.869 105.929 108.800 -0.004 0.000 2.491 22 G HA2 -0.110 3.843 3.960 -0.011 0.000 0.183 22 G HA3 -0.110 3.846 3.960 -0.005 0.000 0.183 22 G C -3.348 171.547 174.900 -0.008 0.000 1.221 22 G CA 0.244 45.339 45.100 -0.007 0.000 0.996 22 G HN -0.482 7.633 8.290 -0.002 0.173 0.474 23 V N 1.073 120.978 119.914 -0.016 0.000 2.443 23 V HA 0.284 4.516 4.120 -0.035 -0.132 0.293 23 V C -1.531 174.503 176.094 -0.100 0.000 1.021 23 V CA -0.320 61.953 62.300 -0.045 0.000 0.848 23 V CB 2.687 34.509 31.823 -0.001 0.000 0.998 23 V HN 0.102 8.253 8.190 -0.013 0.032 0.424 24 L N 7.909 129.074 121.223 -0.097 0.000 2.292 24 L HA 0.558 5.046 4.340 -0.042 -0.174 0.284 24 L C -1.806 174.923 176.870 -0.235 0.000 1.065 24 L CA -1.357 53.442 54.840 -0.069 0.000 0.806 24 L CB 2.288 44.400 42.059 0.088 0.000 1.175 24 L HN 0.929 9.111 8.230 -0.080 0.000 0.431 25 L N 3.788 124.929 121.223 -0.136 0.000 2.341 25 L HA 0.608 4.897 4.340 -0.371 -0.172 0.278 25 L C -1.396 175.505 176.870 0.052 0.000 1.005 25 L CA -1.540 53.207 54.840 -0.155 0.000 0.818 25 L CB 1.957 43.958 42.059 -0.096 0.000 1.259 25 L HN 0.654 8.871 8.230 -0.020 0.000 0.418 26 H N 0.699 119.721 119.070 -0.080 0.000 2.505 26 H HA 0.641 5.071 4.556 -0.470 -0.156 0.338 26 H C -0.354 174.960 175.328 -0.022 0.000 1.057 26 H CA -2.003 53.923 56.048 -0.204 0.000 1.202 26 H CB 1.886 31.546 29.762 -0.170 0.000 1.466 26 H HN 0.212 8.239 8.280 -0.240 0.109 0.499 27 W N 1.481 122.779 121.300 -0.003 0.000 3.060 27 W HA 0.699 5.542 4.660 -0.027 -0.199 0.346 27 W C -2.157 174.318 176.519 -0.072 0.000 1.194 27 W CA -2.680 54.628 57.345 -0.061 0.000 1.105 27 W CB 2.271 31.649 29.460 -0.136 0.000 1.487 27 W HN 0.892 8.635 8.180 -0.728 0.000 0.592 28 D N -0.927 119.628 120.400 0.257 0.000 2.457 28 D HA 0.482 5.135 4.640 0.021 0.000 0.240 28 D C -1.972 174.470 176.300 0.237 0.000 1.041 28 D CA -3.089 50.995 54.000 0.139 0.000 0.861 28 D CB 2.765 43.621 40.800 0.094 0.000 1.394 28 D HN 0.534 9.024 8.370 0.328 0.077 0.473 29 P HA 0.392 5.013 4.420 0.335 0.000 0.275 29 P C -2.144 175.264 177.300 0.181 0.000 1.227 29 P CA -1.984 61.252 63.100 0.227 0.000 0.781 29 P CB -0.231 31.569 31.700 0.167 0.000 0.906 30 P HA 0.019 4.506 4.420 0.113 0.000 0.274 30 P C -0.442 176.910 177.300 0.086 0.000 1.291 30 P CA -0.622 62.555 63.100 0.128 0.000 0.815 30 P CB 0.300 32.068 31.700 0.114 0.000 0.897 31 E N 3.667 123.907 120.200 0.068 0.000 2.160 31 E HA -0.231 4.150 4.350 0.051 0.000 0.195 31 E C 0.289 176.914 176.600 0.041 0.000 0.991 31 E CA 1.832 58.262 56.400 0.050 0.000 0.810 31 E CB 0.254 29.978 29.700 0.040 0.000 0.742 31 E HN 0.287 8.687 8.360 0.068 0.000 0.466 32 L N 0.482 121.728 121.223 0.040 0.000 2.261 32 L HA 0.125 4.483 4.340 0.030 0.000 0.289 32 L C -1.643 175.248 176.870 0.035 0.000 1.059 32 L CA -0.377 54.483 54.840 0.033 0.000 0.816 32 L CB 0.123 42.197 42.059 0.026 0.000 1.191 32 L HN -0.566 7.677 8.230 0.044 0.014 0.431 33 V N 4.644 124.580 119.914 0.037 0.000 2.841 33 V HA 0.340 4.486 4.120 0.043 0.000 0.310 33 V C -1.749 174.379 176.094 0.058 0.000 1.090 33 V CA -3.175 59.150 62.300 0.041 0.000 0.930 33 V CB 2.349 34.187 31.823 0.025 0.000 1.014 33 V HN -0.061 8.150 8.190 0.035 0.000 0.425 34 P HA 0.061 4.551 4.420 0.118 0.000 0.231 34 P C -1.257 176.085 177.300 0.069 0.000 1.168 34 P CA 1.245 64.425 63.100 0.134 0.000 0.779 34 P CB 0.513 32.401 31.700 0.314 0.000 0.844 35 K N -4.267 116.154 120.400 0.035 0.000 3.003 35 K HA -0.046 4.281 4.320 0.011 0.000 0.299 35 K C -1.748 174.849 176.600 -0.005 0.000 3.002 35 K CA 0.095 56.386 56.287 0.006 0.000 1.606 35 K CB -0.092 32.397 32.500 -0.018 0.000 3.214 35 K HN -0.585 7.646 8.250 0.035 0.041 0.284 36 R N 0.880 121.366 120.500 -0.024 0.000 2.750 36 R HA 0.180 4.509 4.340 -0.019 0.000 0.281 36 R C -1.653 174.613 176.300 -0.057 0.000 0.972 36 R CA -0.648 55.434 56.100 -0.030 0.000 0.912 36 R CB 1.688 31.971 30.300 -0.028 0.000 1.187 36 R HN -0.125 8.122 8.270 -0.037 0.000 0.464 37 L N 3.203 124.379 121.223 -0.078 0.000 2.331 37 L HA 0.054 4.276 4.340 -0.196 0.000 0.278 37 L C -0.299 176.469 176.870 -0.170 0.000 1.106 37 L CA 0.267 55.002 54.840 -0.176 0.000 0.824 37 L CB 1.132 43.054 42.059 -0.228 0.000 1.142 37 L HN 0.229 8.429 8.230 -0.051 0.000 0.443 38 D N 3.883 124.152 120.400 -0.219 0.000 2.240 38 D HA 0.177 4.792 4.640 -0.041 0.000 0.206 38 D C -0.248 175.931 176.300 -0.202 0.000 0.963 38 D CA 0.886 54.828 54.000 -0.096 0.000 0.863 38 D CB 1.927 42.803 40.800 0.127 0.000 0.973 38 D HN 0.100 8.302 8.370 -0.280 0.000 0.501 39 G N -3.496 104.877 108.800 -0.712 0.000 2.337 39 G HA2 -0.088 3.817 3.960 -0.386 0.000 0.310 39 G HA3 -0.088 3.685 3.960 -0.296 0.009 0.310 39 G C -2.398 171.487 174.900 -1.693 0.000 1.534 39 G CA -0.397 44.262 45.100 -0.735 0.000 0.982 39 G HN -0.891 6.806 8.290 -0.988 0.000 0.672 40 Y N -1.178 118.707 120.300 -0.692 0.000 2.496 40 Y HA 0.269 4.524 4.550 -0.730 -0.142 0.325 40 Y C -0.676 175.214 175.900 -0.017 0.000 1.271 40 Y CA -0.928 56.859 58.100 -0.521 0.000 1.368 40 Y CB 3.215 41.375 38.460 -0.500 0.000 1.415 40 Y HN 0.266 8.493 8.280 0.081 0.102 0.527 41 V N -1.664 118.382 119.914 0.221 0.000 2.488 41 V HA 0.480 4.932 4.120 0.212 -0.205 0.293 41 V C -1.743 174.386 176.094 0.058 0.000 1.027 41 V CA -1.750 60.673 62.300 0.204 0.000 0.862 41 V CB 2.688 34.664 31.823 0.255 0.000 1.008 41 V HN -0.302 7.972 8.190 0.140 0.000 0.428 42 L N 10.265 131.518 121.223 0.050 0.000 2.315 42 L HA 0.396 4.887 4.340 0.016 -0.141 0.283 42 L C -1.978 174.988 176.870 0.160 0.000 1.089 42 L CA -0.712 54.171 54.840 0.072 0.000 0.833 42 L CB 0.840 42.950 42.059 0.085 0.000 1.170 42 L HN 1.079 9.251 8.230 0.075 0.103 0.442 43 E N 7.677 127.983 120.200 0.176 0.000 2.185 43 E HA 0.594 5.242 4.350 0.249 -0.149 0.261 43 E C -0.892 175.982 176.600 0.457 0.000 0.879 43 E CA -1.127 55.415 56.400 0.236 0.000 0.756 43 E CB 3.572 33.301 29.700 0.050 0.000 1.152 43 E HN 0.528 8.859 8.360 0.136 0.111 0.416 44 G N 2.911 111.969 108.800 0.431 0.000 3.013 44 G HA2 0.769 4.906 3.960 0.310 0.000 0.278 44 G HA3 0.769 4.711 3.960 -0.087 -0.034 0.278 44 G C -2.773 172.125 174.900 -0.005 0.000 1.353 44 G CA -1.611 43.607 45.100 0.197 0.000 1.043 44 G HN 0.535 9.032 8.290 0.344 0.000 0.523 45 R N -5.417 114.830 120.500 -0.421 0.000 3.112 45 R HA 0.287 4.481 4.340 -0.546 -0.181 0.271 45 R C -1.990 173.742 176.300 -0.946 0.000 1.008 45 R CA -0.417 55.267 56.100 -0.693 0.000 0.903 45 R CB 1.397 31.163 30.300 -0.890 0.000 1.267 45 R HN -0.474 7.581 8.270 -0.499 -0.085 0.514 46 Q N 2.349 121.543 119.800 -1.010 0.000 2.286 46 Q HA -0.040 3.870 4.340 -0.936 -0.131 0.257 46 Q C 1.480 177.174 176.000 -0.509 0.000 0.941 46 Q CA 0.472 55.767 55.803 -0.848 0.000 0.912 46 Q CB 0.986 29.287 28.738 -0.727 0.000 1.192 46 Q HN 0.509 8.266 8.270 -0.854 0.000 0.410 47 G N 6.433 115.009 108.800 -0.373 0.000 2.690 47 G HA2 -0.531 3.306 3.960 -0.206 0.000 0.362 47 G HA3 -0.531 3.303 3.960 -0.210 0.000 0.362 47 G C -1.556 173.158 174.900 -0.310 0.000 1.132 47 G CA 1.895 46.837 45.100 -0.263 0.000 0.922 47 G HN 0.605 8.575 8.290 -0.336 0.118 0.595 48 S N 2.738 118.275 115.700 -0.271 0.000 2.457 48 S HA 0.082 4.355 4.470 -0.329 0.000 0.237 48 S C -0.513 173.912 174.600 -0.292 0.000 1.213 48 S CA -0.418 57.620 58.200 -0.270 0.000 1.218 48 S CB 0.702 63.803 63.200 -0.165 0.000 0.922 48 S HN -0.074 8.099 8.310 -0.229 0.000 0.488 49 Q N 1.392 120.959 119.800 -0.389 0.000 2.162 49 Q HA 0.145 4.340 4.340 -0.243 0.000 0.197 49 Q C 0.199 175.975 176.000 -0.373 0.000 1.013 49 Q CA -0.463 55.138 55.803 -0.337 0.000 1.040 49 Q CB 2.320 30.848 28.738 -0.349 0.000 1.114 49 Q HN 0.430 8.261 8.270 -0.479 0.152 0.547 50 G N -1.309 107.344 108.800 -0.244 0.000 2.361 50 G HA2 -0.016 3.867 3.960 -0.128 0.000 0.260 50 G HA3 -0.016 3.898 3.960 -0.076 0.000 0.260 50 G C -1.354 173.460 174.900 -0.142 0.000 1.261 50 G CA -0.576 44.432 45.100 -0.152 0.000 0.897 50 G HN 0.144 8.318 8.290 -0.194 0.000 0.499 51 W N 3.693 124.962 121.300 -0.052 0.000 2.712 51 W HA -0.257 4.494 4.660 -0.063 -0.128 0.345 51 W C -0.024 176.483 176.519 -0.020 0.000 1.424 51 W CA -0.032 57.288 57.345 -0.042 0.000 1.375 51 W CB -0.192 29.252 29.460 -0.026 0.000 1.483 51 W HN 0.093 8.340 8.180 0.112 0.000 0.561 52 E N 4.086 124.411 120.200 0.209 0.000 2.174 52 E HA 0.204 4.633 4.350 0.132 0.000 0.282 52 E C -1.282 175.435 176.600 0.195 0.000 0.992 52 E CA -1.183 55.312 56.400 0.158 0.000 0.803 52 E CB 1.994 31.759 29.700 0.109 0.000 1.090 52 E HN 0.819 9.268 8.360 0.148 0.000 0.396 53 V N 6.277 126.279 119.914 0.148 0.000 2.364 53 V HA -0.268 4.041 4.120 0.150 -0.099 0.252 53 V C 0.201 176.376 176.094 0.135 0.000 1.075 53 V CA 1.378 63.757 62.300 0.132 0.000 1.033 53 V CB -1.076 30.800 31.823 0.088 0.000 1.116 53 V HN 0.606 8.868 8.190 0.120 0.000 0.488 54 L N 8.269 129.595 121.223 0.171 0.000 2.017 54 L HA -0.192 4.242 4.340 0.156 0.000 0.208 54 L C 0.622 177.572 176.870 0.134 0.000 1.073 54 L CA 2.264 57.206 54.840 0.171 0.000 0.745 54 L CB 0.274 42.476 42.059 0.240 0.000 0.894 54 L HN 0.414 8.765 8.230 0.202 0.000 0.432 55 D N -6.284 114.193 120.400 0.129 0.000 2.300 55 D HA 0.397 5.098 4.640 0.103 0.000 0.218 55 D C -2.148 174.226 176.300 0.124 0.000 1.326 55 D CA -1.296 52.772 54.000 0.115 0.000 0.942 55 D CB 2.058 42.927 40.800 0.115 0.000 1.495 55 D HN -0.572 7.881 8.370 0.137 0.000 0.545 56 P HA -0.008 4.514 4.420 0.169 0.000 0.225 56 P C -1.471 175.983 177.300 0.257 0.000 1.156 56 P CA 0.594 63.780 63.100 0.144 0.000 0.787 56 P CB 0.462 32.191 31.700 0.047 0.000 0.802 57 A N -0.229 122.709 122.820 0.196 0.000 2.444 57 A HA 0.105 4.638 4.320 0.356 0.000 0.332 57 A C -1.368 176.323 177.584 0.178 0.000 1.430 57 A CA -0.793 51.378 52.037 0.224 0.000 0.975 57 A CB 0.278 19.367 19.000 0.149 0.000 1.147 57 A HN -0.468 7.738 8.150 0.142 0.029 0.524 58 V N 3.454 123.477 119.914 0.181 0.000 2.588 58 V HA 0.101 4.317 4.120 0.161 0.000 0.304 58 V C -0.566 175.646 176.094 0.197 0.000 1.042 58 V CA -2.538 59.864 62.300 0.169 0.000 0.877 58 V CB 3.370 35.265 31.823 0.120 0.000 0.996 58 V HN -0.201 8.107 8.190 0.196 0.000 0.425 59 A N 7.853 130.791 122.820 0.197 0.000 2.608 59 A HA -0.217 4.178 4.320 0.125 0.000 0.239 59 A C 0.581 178.340 177.584 0.293 0.000 1.018 59 A CA 1.509 53.657 52.037 0.185 0.000 0.766 59 A CB 0.067 19.164 19.000 0.161 0.000 0.928 59 A HN 0.516 8.774 8.150 0.181 0.000 0.512 60 G N -1.155 107.744 108.800 0.164 0.000 2.776 60 G HA2 -0.106 3.908 3.960 0.090 0.000 0.209 60 G HA3 -0.106 3.817 3.960 -0.061 0.000 0.209 60 G C -0.357 174.748 174.900 0.341 0.000 1.145 60 G CA 1.370 46.560 45.100 0.150 0.000 0.791 60 G HN 0.704 9.041 8.290 0.078 0.000 0.530 61 T N -5.979 108.734 114.554 0.264 0.000 2.971 61 T HA -0.029 4.441 4.350 0.200 0.000 0.252 61 T C 0.198 174.995 174.700 0.162 0.000 1.022 61 T CA -1.234 60.979 62.100 0.187 0.000 0.980 61 T CB 0.630 69.556 68.868 0.097 0.000 1.044 61 T HN -0.540 7.751 8.240 0.220 0.081 0.501 62 E N 2.544 122.869 120.200 0.209 0.000 2.437 62 E HA -0.092 4.263 4.350 0.009 0.000 0.263 62 E C 0.614 177.212 176.600 -0.004 0.000 1.030 62 E CA 1.204 57.682 56.400 0.129 0.000 0.934 62 E CB 0.795 30.661 29.700 0.276 0.000 0.943 62 E HN -0.584 7.812 8.360 0.264 0.122 0.444 63 T N -3.705 110.525 114.554 -0.539 0.000 3.043 63 T HA 0.119 3.597 4.350 -1.452 0.000 0.272 63 T C -0.966 172.442 174.700 -2.152 0.000 0.990 63 T CA 0.120 61.490 62.100 -1.216 0.000 0.897 63 T CB 1.039 69.552 68.868 -0.592 0.000 1.111 63 T HN 0.135 8.102 8.240 -0.455 0.000 0.529 64 E N -1.660 117.335 120.200 -2.008 0.000 2.432 64 E HA 0.798 3.936 4.350 -2.201 -0.109 0.279 64 E C -2.399 173.946 176.600 -0.425 0.000 1.099 64 E CA -1.024 54.496 56.400 -1.466 0.000 0.859 64 E CB 2.609 31.961 29.700 -0.579 0.000 1.402 64 E HN -0.531 7.061 8.360 -1.200 0.048 0.451 65 L N -2.721 118.524 121.223 0.036 0.000 2.724 65 L HA 0.256 4.657 4.340 0.102 0.000 0.258 65 L C -2.434 174.484 176.870 0.079 0.000 0.967 65 L CA 0.196 55.142 54.840 0.177 0.000 0.891 65 L CB 3.993 46.282 42.059 0.384 0.000 1.456 65 L HN 0.122 8.371 8.230 0.032 0.000 0.416 66 L N 3.755 125.010 121.223 0.054 0.000 2.309 66 L HA 0.698 5.257 4.340 -0.009 -0.224 0.282 66 L C -0.910 175.979 176.870 0.031 0.000 1.036 66 L CA -1.115 53.737 54.840 0.019 0.000 0.806 66 L CB 1.826 43.894 42.059 0.015 0.000 1.220 66 L HN 0.165 8.434 8.230 0.065 0.000 0.429 67 V N 7.108 127.028 119.914 0.011 0.000 2.558 67 V HA 0.261 4.420 4.120 0.065 0.000 0.261 67 V C -1.932 174.178 176.094 0.028 0.000 0.958 67 V CA -2.359 59.975 62.300 0.056 0.000 0.852 67 V CB 2.130 34.042 31.823 0.148 0.000 1.067 67 V HN 0.646 8.767 8.190 -0.022 0.057 0.468 68 P HA 0.005 4.411 4.420 -0.024 0.000 0.237 68 P C 0.603 177.867 177.300 -0.061 0.000 1.178 68 P CA 0.205 63.292 63.100 -0.021 0.000 0.766 68 P CB 0.598 32.292 31.700 -0.009 0.000 0.876 69 G N 0.603 109.364 108.800 -0.064 0.000 3.353 69 G HA2 -0.012 3.897 3.960 -0.084 0.000 0.247 69 G HA3 -0.012 3.913 3.960 -0.059 0.000 0.247 69 G C -1.778 172.896 174.900 -0.377 0.000 1.025 69 G CA -0.383 44.646 45.100 -0.117 0.000 1.863 69 G HN 0.132 8.350 8.290 -0.017 0.062 0.635 70 L N -0.717 120.258 121.223 -0.413 0.000 2.322 70 L HA 0.346 3.527 4.340 -1.932 0.000 0.269 70 L C -1.270 175.391 176.870 -0.348 0.000 1.012 70 L CA -1.560 52.804 54.840 -0.793 0.000 0.815 70 L CB 3.071 44.867 42.059 -0.437 0.000 1.295 70 L HN -0.232 7.767 8.230 -0.225 0.097 0.438 71 I N -0.661 119.826 120.570 -0.139 0.000 2.648 71 I HA 0.273 4.466 4.170 0.037 0.000 0.304 71 I C -0.604 175.577 176.117 0.107 0.000 1.009 71 I CA -1.687 59.680 61.300 0.111 0.000 1.114 71 I CB 1.815 39.980 38.000 0.275 0.000 1.293 71 I HN -0.058 8.075 8.210 -0.128 0.000 0.449 72 K N 0.785 121.224 120.400 0.066 0.000 2.090 72 K HA 0.036 4.390 4.320 0.057 0.000 0.249 72 K C -0.381 176.249 176.600 0.050 0.000 0.995 72 K CA -0.240 56.078 56.287 0.051 0.000 0.914 72 K CB 1.520 34.038 32.500 0.030 0.000 1.057 72 K HN -0.036 8.245 8.250 0.052 0.000 0.462 73 D N -6.011 114.413 120.400 0.038 0.000 3.046 73 D HA -0.377 4.276 4.640 0.021 0.000 0.210 73 D C -1.086 175.228 176.300 0.023 0.000 1.124 73 D CA 1.692 55.707 54.000 0.025 0.000 0.986 73 D CB -2.004 38.806 40.800 0.017 0.000 1.118 73 D HN 0.080 8.472 8.370 0.037 0.000 0.416 74 V N -8.064 111.877 119.914 0.045 0.000 3.158 74 V HA 0.299 4.415 4.120 -0.006 0.000 0.311 74 V C -1.975 174.150 176.094 0.051 0.000 1.181 74 V CA -2.523 59.795 62.300 0.029 0.000 1.054 74 V CB 3.342 35.182 31.823 0.030 0.000 1.085 74 V HN -0.868 7.298 8.190 0.068 0.065 0.446 75 L N 0.769 121.990 121.223 -0.004 0.000 2.401 75 L HA 0.398 4.920 4.340 0.075 -0.137 0.263 75 L C -1.898 174.933 176.870 -0.064 0.000 1.004 75 L CA -1.481 53.364 54.840 0.009 0.000 0.881 75 L CB 0.015 42.066 42.059 -0.014 0.000 1.219 75 L HN 0.035 8.222 8.230 -0.072 0.000 0.441 76 Y N 6.579 126.801 120.300 -0.130 0.000 2.335 76 Y HA 0.103 4.580 4.550 -0.313 -0.115 0.331 76 Y C -0.321 175.316 175.900 -0.439 0.000 1.094 76 Y CA 0.572 58.492 58.100 -0.300 0.000 1.253 76 Y CB 0.969 39.261 38.460 -0.281 0.000 1.203 76 Y HN 0.432 8.878 8.280 0.276 0.000 0.508 77 E N 2.414 122.346 120.200 -0.447 0.000 2.561 77 E HA 0.624 5.073 4.350 -0.064 -0.137 0.254 77 E C -0.923 175.356 176.600 -0.535 0.000 1.213 77 E CA -0.864 55.370 56.400 -0.277 0.000 0.995 77 E CB 2.989 32.590 29.700 -0.164 0.000 1.233 77 E HN 1.116 9.062 8.360 -0.550 0.084 0.556 78 F N -6.672 113.501 119.950 0.371 0.000 2.703 78 F HA 0.196 5.128 4.527 0.388 -0.172 0.308 78 F C -1.851 174.079 175.800 0.217 0.000 1.126 78 F CA -0.541 57.650 58.000 0.318 0.000 0.959 78 F CB 4.916 44.032 39.000 0.194 0.000 1.297 78 F HN -0.490 8.069 8.300 0.432 0.000 0.441 79 R N -0.404 120.262 120.500 0.277 0.000 2.572 79 R HA 0.256 4.633 4.340 0.063 0.000 0.273 79 R C -2.899 173.382 176.300 -0.032 0.000 1.168 79 R CA -0.284 55.829 56.100 0.021 0.000 1.021 79 R CB 3.421 33.557 30.300 -0.273 0.000 1.249 79 R HN -0.292 8.178 8.270 0.333 0.000 0.423 80 L N 5.547 126.723 121.223 -0.078 0.000 2.295 80 L HA 0.593 5.061 4.340 -0.151 -0.219 0.285 80 L C -2.010 174.812 176.870 -0.080 0.000 1.035 80 L CA -1.504 53.232 54.840 -0.173 0.000 0.806 80 L CB 3.629 45.401 42.059 -0.478 0.000 1.214 80 L HN 0.111 8.310 8.230 -0.051 0.000 0.426 81 V N 2.877 122.786 119.914 -0.008 0.000 2.419 81 V HA 0.643 4.940 4.120 0.026 -0.161 0.287 81 V C -1.854 174.287 176.094 0.078 0.000 1.017 81 V CA -2.482 59.845 62.300 0.045 0.000 0.844 81 V CB 2.636 34.476 31.823 0.028 0.000 1.011 81 V HN -0.361 7.835 8.190 0.009 0.000 0.429 82 A N 7.864 130.680 122.820 -0.006 0.000 2.407 82 A HA 0.082 3.843 4.320 -0.933 0.000 0.248 82 A C -1.886 175.561 177.584 -0.229 0.000 1.082 82 A CA -0.324 51.442 52.037 -0.451 0.000 0.785 82 A CB 1.341 20.045 19.000 -0.492 0.000 1.020 82 A HN 0.084 8.269 8.150 0.058 0.000 0.489 83 F N -5.067 114.720 119.950 -0.270 0.000 2.628 83 F HA 0.526 5.012 4.527 -0.069 0.000 0.309 83 F C -2.768 172.960 175.800 -0.119 0.000 1.108 83 F CA -2.177 55.747 58.000 -0.126 0.000 0.971 83 F CB 3.005 41.953 39.000 -0.087 0.000 1.279 83 F HN -0.324 7.197 8.300 -1.299 0.000 0.441 84 A N 2.770 125.707 122.820 0.195 0.000 2.293 84 A HA 0.492 4.835 4.320 0.038 0.000 0.312 84 A C -0.294 177.336 177.584 0.077 0.000 1.309 84 A CA -2.003 50.089 52.037 0.091 0.000 0.839 84 A CB 1.173 20.196 19.000 0.038 0.000 1.155 84 A HN 0.416 8.597 8.150 0.253 0.122 0.501 85 G N 3.407 112.258 108.800 0.084 0.000 2.692 85 G HA2 -0.537 3.567 3.960 0.023 0.000 0.339 85 G HA3 -0.537 3.367 3.960 -0.093 0.000 0.339 85 G C 0.416 175.321 174.900 0.009 0.000 1.226 85 G CA 1.841 46.940 45.100 -0.001 0.000 0.979 85 G HN 0.316 8.960 8.290 0.142 -0.269 0.549 86 S N 2.448 118.116 115.700 -0.053 0.000 2.461 86 S HA 0.031 4.522 4.470 0.035 0.000 0.228 86 S C -0.453 174.326 174.600 0.298 0.000 1.005 86 S CA 0.741 58.980 58.200 0.064 0.000 0.942 86 S CB 0.487 63.715 63.200 0.046 0.000 0.776 86 S HN -0.014 8.182 8.310 -0.190 0.000 0.514 87 F N -0.244 119.717 119.950 0.018 0.000 2.389 87 F HA 0.088 4.620 4.527 0.007 0.000 0.337 87 F C -0.633 175.201 175.800 0.055 0.000 1.112 87 F CA -1.976 56.037 58.000 0.021 0.000 1.192 87 F CB 0.776 39.784 39.000 0.014 0.000 1.185 87 F HN -0.007 8.254 8.300 0.097 0.097 0.552 88 V N -4.679 115.358 119.914 0.205 0.000 3.159 88 V HA 0.267 4.544 4.120 0.262 0.000 0.308 88 V C -1.812 174.330 176.094 0.080 0.000 1.190 88 V CA -1.747 60.652 62.300 0.164 0.000 1.037 88 V CB 3.561 35.444 31.823 0.100 0.000 1.060 88 V HN -0.158 8.104 8.190 0.120 0.000 0.437 89 S N 0.667 116.411 115.700 0.074 0.000 2.638 89 S HA 0.275 4.750 4.470 0.008 0.000 0.302 89 S C -0.623 173.987 174.600 0.015 0.000 1.096 89 S CA -1.886 56.329 58.200 0.025 0.000 0.953 89 S CB 3.054 66.260 63.200 0.011 0.000 1.107 89 S HN 0.464 8.773 8.310 0.120 0.072 0.503 90 D N 0.911 121.308 120.400 -0.004 0.000 2.382 90 D HA 0.221 4.842 4.640 -0.032 0.000 0.240 90 D C -0.919 175.367 176.300 -0.024 0.000 1.146 90 D CA -0.720 53.267 54.000 -0.022 0.000 0.897 90 D CB 0.469 41.254 40.800 -0.025 0.000 1.197 90 D HN 0.184 8.551 8.370 -0.006 0.000 0.432 91 P HA 0.087 4.589 4.420 -0.058 -0.117 0.274 91 P C -0.813 176.453 177.300 -0.056 0.000 1.291 91 P CA -0.623 62.428 63.100 -0.082 0.000 0.815 91 P CB -0.068 31.526 31.700 -0.177 0.000 0.897 92 S N 6.040 121.726 115.700 -0.024 0.000 2.555 92 S HA -0.332 4.146 4.470 0.014 0.000 0.264 92 S C 0.219 174.827 174.600 0.012 0.000 1.378 92 S CA 0.945 59.148 58.200 0.006 0.000 0.996 92 S CB 0.465 63.680 63.200 0.026 0.000 0.869 92 S HN 0.638 8.852 8.310 -0.022 0.083 0.546 93 N N -1.845 116.877 118.700 0.036 0.000 2.189 93 N HA -0.346 4.417 4.740 0.040 0.000 0.243 93 N C -0.055 175.501 175.510 0.076 0.000 1.235 93 N CA 1.072 54.152 53.050 0.051 0.000 0.843 93 N CB 0.063 38.588 38.487 0.063 0.000 1.089 93 N HN 0.239 8.644 8.380 0.041 0.000 0.454 94 T N 0.255 114.870 114.554 0.101 0.000 2.869 94 T HA 0.277 4.950 4.350 0.176 -0.217 0.295 94 T C -0.563 174.256 174.700 0.198 0.000 0.987 94 T CA 0.956 63.159 62.100 0.172 0.000 1.109 94 T CB 0.639 69.637 68.868 0.217 0.000 0.932 94 T HN -0.036 8.259 8.240 0.092 0.000 0.518 95 A N 7.498 130.489 122.820 0.285 0.000 2.318 95 A HA 0.267 4.711 4.320 0.206 0.000 0.324 95 A C -2.286 175.531 177.584 0.389 0.000 1.170 95 A CA -1.416 50.804 52.037 0.304 0.000 0.810 95 A CB 2.406 21.583 19.000 0.296 0.000 1.198 95 A HN 0.683 8.910 8.150 0.361 0.140 0.484 96 N N 1.476 120.337 118.700 0.267 0.000 2.370 96 N HA 0.259 5.268 4.740 0.218 -0.138 0.303 96 N C -1.511 174.142 175.510 0.238 0.000 1.103 96 N CA -1.235 51.947 53.050 0.220 0.000 0.848 96 N CB 2.672 41.230 38.487 0.118 0.000 1.235 96 N HN 0.078 8.575 8.380 0.195 0.000 0.496 97 V N -0.171 119.895 119.914 0.253 0.000 2.769 97 V HA 0.219 4.441 4.120 0.170 0.000 0.312 97 V C -1.330 174.848 176.094 0.140 0.000 1.061 97 V CA -1.858 60.577 62.300 0.226 0.000 0.931 97 V CB 3.996 36.041 31.823 0.370 0.000 1.010 97 V HN 0.037 8.357 8.190 0.218 0.000 0.433 98 S N 2.986 118.746 115.700 0.099 0.000 2.537 98 S HA 0.200 4.711 4.470 0.069 0.000 0.301 98 S C -0.969 173.669 174.600 0.063 0.000 1.092 98 S CA -0.971 57.270 58.200 0.069 0.000 1.048 98 S CB 1.540 64.769 63.200 0.049 0.000 1.053 98 S HN 0.146 8.509 8.310 0.088 0.000 0.501 99 T N 3.466 118.052 114.554 0.053 0.000 3.999 99 T HA 0.259 4.631 4.350 0.037 0.000 0.222 99 T C -0.651 174.069 174.700 0.033 0.000 0.996 99 T CA -0.369 61.757 62.100 0.044 0.000 1.598 99 T CB 0.638 69.538 68.868 0.054 0.000 0.762 99 T HN 0.103 8.372 8.240 0.049 0.000 0.632 100 S N 3.539 119.255 115.700 0.027 0.000 2.564 100 S HA 0.230 4.712 4.470 0.020 0.000 0.231 100 S C 0.611 175.220 174.600 0.016 0.000 1.067 100 S CA 0.455 58.667 58.200 0.020 0.000 0.908 100 S CB 0.134 63.344 63.200 0.018 0.000 0.809 100 S HN 0.318 8.644 8.310 0.027 0.000 0.491 101 G N 1.077 109.887 108.800 0.017 0.000 3.651 101 G HA2 0.163 4.131 3.960 0.012 0.000 0.267 101 G HA3 0.163 4.131 3.960 0.012 0.000 0.267 101 G C -1.405 173.503 174.900 0.013 0.000 1.009 101 G CA -0.420 44.688 45.100 0.013 0.000 0.866 101 G HN 0.238 8.540 8.290 0.019 0.000 0.488 102 L N -2.263 118.970 121.223 0.016 0.000 2.492 102 L HA -0.012 4.336 4.340 0.014 0.000 0.280 102 L C 0.298 177.175 176.870 0.012 0.000 1.240 102 L CA 0.216 55.066 54.840 0.015 0.000 0.831 102 L CB -0.543 41.527 42.059 0.019 0.000 1.100 102 L HN -0.773 7.468 8.230 0.019 0.000 0.505 103 S N -0.455 115.251 115.700 0.010 0.000 3.310 103 S HA -0.325 4.149 4.470 0.006 0.000 0.381 103 S C -0.954 173.650 174.600 0.007 0.000 0.908 103 S CA 0.797 59.002 58.200 0.007 0.000 1.333 103 S CB -0.030 63.174 63.200 0.007 0.000 0.931 103 S HN 0.330 8.646 8.310 0.010 0.000 0.570 104 G N 1.831 110.635 108.800 0.007 0.000 2.489 104 G HA2 0.096 4.059 3.960 0.005 0.000 0.305 104 G HA3 0.096 4.060 3.960 0.007 0.000 0.305 104 G C -3.083 171.820 174.900 0.006 0.000 1.311 104 G CA -0.509 44.594 45.100 0.006 0.000 0.813 104 G HN -0.513 7.781 8.290 0.007 0.000 0.480 105 P HA 0.180 4.602 4.420 0.004 0.000 0.276 105 P C -1.311 175.992 177.300 0.005 0.000 1.230 105 P CA -0.068 63.034 63.100 0.005 0.000 0.776 105 P CB 0.638 32.341 31.700 0.004 0.000 0.888 106 S N -0.667 115.036 115.700 0.005 0.000 2.604 106 S HA 0.079 4.552 4.470 0.005 0.000 0.296 106 S C -0.979 173.623 174.600 0.005 0.000 1.097 106 S CA 0.567 58.770 58.200 0.005 0.000 0.883 106 S CB 1.717 64.921 63.200 0.006 0.000 1.081 106 S HN -0.154 8.159 8.310 0.004 0.000 0.448 107 S N 4.972 120.674 115.700 0.004 0.000 2.532 107 S HA 0.270 4.742 4.470 0.003 0.000 0.256 107 S C -0.211 174.392 174.600 0.004 0.000 1.298 107 S CA 0.202 58.404 58.200 0.004 0.000 1.166 107 S CB -0.491 62.711 63.200 0.003 0.000 1.022 107 S HN 0.519 8.831 8.310 0.005 0.000 0.480 108 G N 0.000 108.803 108.800 0.004 0.000 5.446 108 G HA2 0.000 nan 3.960 nan 0.000 0.244 108 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 108 G CA 0.000 45.103 45.100 0.005 0.000 0.502 108 G HN 0.000 8.293 8.290 0.004 0.000 0.925