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 1wh2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVRV LSYDKEKLNW LYKDPQGLVQ GPFSLTQLKA WSDAEYFTKQ DATA SEQUENCE FRVWMTGESM ESAVLLTDVL RLSGPSSG 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 0.000 1 G HA3 0.000 3.947 3.960 -0.022 0.000 0.000 1 G C 0.000 174.886 174.900 -0.024 0.000 0.000 1 G CA 0.000 45.085 45.100 -0.025 0.000 0.000 2 S N 1.626 117.314 115.700 -0.019 0.000 3.706 2 S HA -0.161 4.300 4.470 -0.015 0.000 0.363 2 S C -0.589 173.999 174.600 -0.020 0.000 0.999 2 S CA -0.408 57.781 58.200 -0.018 0.000 1.143 2 S CB 0.015 63.205 63.200 -0.017 0.000 0.902 2 S HN -0.072 8.227 8.310 -0.017 0.000 0.476 3 S N 0.745 116.433 115.700 -0.020 0.000 2.580 3 S HA -0.073 4.381 4.470 -0.025 0.000 0.266 3 S C 0.765 175.354 174.600 -0.018 0.000 1.354 3 S CA 0.794 58.982 58.200 -0.021 0.000 1.008 3 S CB 0.807 63.996 63.200 -0.018 0.000 0.898 3 S HN -0.130 8.170 8.310 -0.018 0.000 0.555 4 G N 0.234 109.023 108.800 -0.019 0.000 2.539 4 G HA2 0.229 4.180 3.960 -0.014 0.000 0.138 4 G HA3 0.229 4.179 3.960 -0.015 0.000 0.138 4 G C -1.877 173.013 174.900 -0.017 0.000 1.148 4 G CA -0.383 44.707 45.100 -0.016 0.000 1.057 4 G HN 0.519 8.796 8.290 -0.022 0.000 0.511 5 S N -1.228 114.463 115.700 -0.015 0.000 2.685 5 S HA -0.058 4.403 4.470 -0.014 0.000 0.857 5 S C -0.284 174.310 174.600 -0.010 0.000 0.752 5 S CA -0.100 58.091 58.200 -0.014 0.000 1.596 5 S CB 0.033 63.222 63.200 -0.018 0.000 1.147 5 S HN 0.176 8.478 8.310 -0.014 0.000 0.347 6 S N 4.128 119.823 115.700 -0.008 0.000 2.436 6 S HA 0.034 4.500 4.470 -0.006 0.000 0.228 6 S C 0.049 174.647 174.600 -0.005 0.000 1.014 6 S CA 0.936 59.132 58.200 -0.006 0.000 0.950 6 S CB 0.411 63.608 63.200 -0.004 0.000 0.784 6 S HN 0.417 8.722 8.310 -0.008 0.000 0.504 7 G N -0.142 108.656 108.800 -0.004 0.000 2.494 7 G HA2 0.010 3.969 3.960 -0.002 0.000 0.308 7 G HA3 0.010 3.970 3.960 -0.001 0.000 0.308 7 G C -2.563 172.337 174.900 -0.001 0.000 1.263 7 G CA 0.035 45.134 45.100 -0.002 0.000 0.840 7 G HN -0.775 7.481 8.290 -0.006 0.031 0.479 8 V N 1.764 121.680 119.914 0.003 0.000 2.415 8 V HA -0.168 3.956 4.120 0.006 0.000 0.252 8 V C 0.057 176.155 176.094 0.006 0.000 1.043 8 V CA 1.209 63.513 62.300 0.006 0.000 1.149 8 V CB -0.254 31.575 31.823 0.010 0.000 1.143 8 V HN -0.027 8.165 8.190 0.003 0.000 0.478 9 R N 6.624 127.126 120.500 0.003 0.000 2.707 9 R HA 0.003 4.345 4.340 0.003 0.000 0.270 9 R C -0.226 176.081 176.300 0.012 0.000 1.083 9 R CA -0.793 55.309 56.100 0.003 0.000 1.182 9 R CB 0.618 30.913 30.300 -0.007 0.000 1.084 9 R HN 0.150 8.420 8.270 -0.000 0.000 0.528 10 V N 3.733 123.657 119.914 0.017 0.000 2.843 10 V HA -0.032 4.110 4.120 0.038 0.000 0.305 10 V C -1.061 175.048 176.094 0.025 0.000 1.065 10 V CA 0.882 63.200 62.300 0.029 0.000 1.116 10 V CB 0.820 32.662 31.823 0.032 0.000 0.968 10 V HN 0.142 8.340 8.190 0.013 0.000 0.487 11 L N 2.328 123.578 121.223 0.047 0.000 2.388 11 L HA 0.433 4.777 4.340 0.007 0.000 0.264 11 L C -1.426 175.516 176.870 0.119 0.000 0.998 11 L CA -0.679 54.185 54.840 0.040 0.000 0.817 11 L CB 1.996 44.057 42.059 0.003 0.000 1.338 11 L HN 0.036 8.310 8.230 0.072 0.000 0.414 12 S N -0.102 115.676 115.700 0.130 0.000 2.627 12 S HA 0.162 4.842 4.470 0.349 0.000 0.283 12 S C -1.292 173.491 174.600 0.306 0.000 1.127 12 S CA -0.572 57.776 58.200 0.247 0.000 0.863 12 S CB 1.761 65.059 63.200 0.164 0.000 1.121 12 S HN 0.201 8.543 8.310 0.053 0.000 0.479 13 Y N 1.875 122.307 120.300 0.219 0.000 2.518 13 Y HA 0.038 4.936 4.550 0.579 0.000 0.344 13 Y C -0.923 175.101 175.900 0.207 0.000 0.982 13 Y CA -0.490 57.794 58.100 0.307 0.000 1.234 13 Y CB 0.233 38.803 38.460 0.184 0.000 1.114 13 Y HN 0.212 8.818 8.280 0.543 0.000 0.515 14 D N 5.172 125.776 120.400 0.339 0.000 2.313 14 D HA 0.179 4.916 4.640 0.161 0.000 0.239 14 D C -0.080 176.317 176.300 0.161 0.000 1.142 14 D CA 0.119 54.247 54.000 0.213 0.000 0.847 14 D CB 1.593 42.503 40.800 0.183 0.000 1.082 14 D HN 0.228 8.878 8.370 0.466 0.000 0.480 15 K N 3.101 123.552 120.400 0.085 0.000 2.487 15 K HA -0.106 4.294 4.320 -0.001 -0.080 0.192 15 K C 0.823 177.435 176.600 0.020 0.000 1.027 15 K CA 2.045 58.345 56.287 0.022 0.000 1.054 15 K CB 0.126 32.619 32.500 -0.011 0.000 0.824 15 K HN 0.606 8.907 8.250 0.084 0.000 0.510 16 E N -1.530 118.699 120.200 0.048 0.000 2.290 16 E HA -0.069 4.289 4.350 0.013 0.000 0.195 16 E C -0.491 176.136 176.600 0.045 0.000 0.938 16 E CA 0.485 56.904 56.400 0.033 0.000 1.018 16 E CB 0.875 30.593 29.700 0.031 0.000 1.042 16 E HN -0.003 8.324 8.360 0.074 0.077 0.483 17 K N -0.822 119.615 120.400 0.062 0.000 2.202 17 K HA -0.000 4.341 4.320 0.035 0.000 0.264 17 K C -0.979 175.668 176.600 0.079 0.000 1.010 17 K CA -0.098 56.220 56.287 0.052 0.000 0.940 17 K CB 0.882 33.403 32.500 0.035 0.000 0.983 17 K HN -0.428 7.866 8.250 0.073 0.000 0.475 18 L N 1.179 122.431 121.223 0.047 0.000 2.385 18 L HA -0.003 4.530 4.340 0.122 -0.120 0.285 18 L C -0.531 176.345 176.870 0.010 0.000 1.125 18 L CA 0.655 55.525 54.840 0.051 0.000 0.890 18 L CB -1.153 40.900 42.059 -0.010 0.000 1.251 18 L HN 0.273 8.516 8.230 0.021 0.000 0.445 19 N N 2.999 121.740 118.700 0.068 0.000 2.143 19 N HA 0.255 4.893 4.740 -0.170 0.000 0.222 19 N C -1.733 173.571 175.510 -0.344 0.000 1.264 19 N CA 0.104 53.072 53.050 -0.137 0.000 0.897 19 N CB 3.789 42.168 38.487 -0.180 0.000 1.092 19 N HN 0.127 8.653 8.380 0.244 0.000 0.516 20 W N -1.114 120.137 121.300 -0.082 0.000 2.554 20 W HA 0.516 5.241 4.660 -0.177 -0.172 0.324 20 W C -1.127 175.311 176.519 -0.135 0.000 1.018 20 W CA -1.261 56.025 57.345 -0.099 0.000 1.243 20 W CB 1.347 30.812 29.460 0.010 0.000 1.345 20 W HN 0.188 8.545 8.180 0.295 0.000 0.441 21 L N 2.688 123.706 121.223 -0.342 0.000 2.399 21 L HA 0.336 4.469 4.340 -0.345 0.000 0.265 21 L C -1.112 175.305 176.870 -0.755 0.000 1.089 21 L CA -0.786 53.646 54.840 -0.680 0.000 0.802 21 L CB 1.655 42.963 42.059 -1.253 0.000 1.180 21 L HN 0.989 8.893 8.230 -0.544 0.000 0.454 22 Y N -3.365 116.580 120.300 -0.592 0.000 2.571 22 Y HA 0.404 4.583 4.550 -0.618 0.000 0.341 22 Y C -2.664 173.188 175.900 -0.079 0.000 1.076 22 Y CA -2.240 55.600 58.100 -0.434 0.000 1.029 22 Y CB 2.949 41.257 38.460 -0.254 0.000 1.308 22 Y HN -0.246 7.705 8.280 -0.549 0.000 0.461 23 K N 3.002 123.617 120.400 0.359 0.000 2.234 23 K HA 0.161 4.750 4.320 0.164 -0.171 0.277 23 K C -0.358 176.378 176.600 0.226 0.000 1.038 23 K CA -1.256 55.191 56.287 0.267 0.000 0.888 23 K CB 1.622 34.288 32.500 0.277 0.000 1.091 23 K HN 0.513 9.086 8.250 0.539 0.000 0.467 24 D N 6.057 126.568 120.400 0.187 0.000 2.398 24 D HA 0.150 5.051 4.640 0.435 0.000 0.247 24 D C -0.765 175.627 176.300 0.154 0.000 1.227 24 D CA -2.202 51.966 54.000 0.280 0.000 0.980 24 D CB 0.409 41.370 40.800 0.268 0.000 1.106 24 D HN 0.537 8.846 8.370 0.073 0.105 0.493 25 P HA 0.097 4.563 4.420 0.077 0.000 0.249 25 P C -0.239 177.104 177.300 0.071 0.000 1.229 25 P CA 0.863 64.020 63.100 0.094 0.000 0.788 25 P CB 0.209 31.967 31.700 0.097 0.000 1.072 26 Q N -1.521 118.324 119.800 0.074 0.000 2.230 26 Q HA -0.099 4.267 4.340 0.043 0.000 0.202 26 Q C 1.320 177.346 176.000 0.044 0.000 0.963 26 Q CA 1.198 57.032 55.803 0.052 0.000 0.866 26 Q CB 0.421 29.189 28.738 0.050 0.000 0.931 26 Q HN -0.089 8.448 8.270 0.094 -0.210 0.452 27 G N -3.596 105.235 108.800 0.052 0.000 2.192 27 G HA2 -0.314 3.722 3.960 0.045 0.000 0.193 27 G HA3 -0.314 3.665 3.960 0.031 0.000 0.193 27 G C -0.750 174.177 174.900 0.045 0.000 0.999 27 G CA -0.366 44.760 45.100 0.043 0.000 0.659 27 G HN 0.061 8.585 8.290 0.069 -0.193 0.503 28 L N 1.584 122.833 121.223 0.044 0.000 2.350 28 L HA 0.209 4.567 4.340 0.030 0.000 0.275 28 L C -0.129 176.753 176.870 0.021 0.000 1.099 28 L CA -0.567 54.291 54.840 0.029 0.000 0.808 28 L CB 0.781 42.851 42.059 0.018 0.000 1.149 28 L HN -0.040 8.569 8.230 0.051 -0.349 0.442 29 V N 3.422 123.355 119.914 0.032 0.000 2.530 29 V HA 0.037 4.348 4.120 0.020 -0.179 0.282 29 V C 0.087 176.113 176.094 -0.113 0.000 1.048 29 V CA 0.212 62.522 62.300 0.016 0.000 0.997 29 V CB 0.032 31.945 31.823 0.150 0.000 0.987 29 V HN 0.087 8.299 8.190 0.036 0.000 0.477 30 Q N 6.228 125.854 119.800 -0.289 0.000 2.385 30 Q HA 0.418 4.668 4.340 -0.150 0.000 0.262 30 Q C -0.046 175.768 176.000 -0.311 0.000 1.050 30 Q CA -2.237 53.412 55.803 -0.257 0.000 0.903 30 Q CB 2.853 31.422 28.738 -0.282 0.000 1.325 30 Q HN 0.629 8.628 8.270 -0.452 0.000 0.485 31 G N -0.660 107.858 108.800 -0.470 0.000 2.568 31 G HA2 -0.214 2.435 3.960 -2.185 0.000 0.222 31 G HA3 -0.214 3.111 3.960 -1.058 0.000 0.222 31 G C -2.392 172.152 174.900 -0.593 0.000 1.321 31 G CA -0.439 43.980 45.100 -1.134 0.000 0.893 31 G HN 0.122 8.231 8.290 -0.300 0.000 0.569 32 P HA 0.201 4.501 4.420 -0.386 -0.111 0.277 32 P C -1.754 175.162 177.300 -0.640 0.000 1.271 32 P CA -0.524 62.305 63.100 -0.453 0.000 0.795 32 P CB 1.210 32.775 31.700 -0.225 0.000 1.101 33 F N -4.126 115.925 119.950 0.168 0.000 2.620 33 F HA 0.257 4.877 4.527 0.155 0.000 0.320 33 F C -0.227 175.670 175.800 0.162 0.000 1.069 33 F CA -1.418 56.697 58.000 0.193 0.000 0.953 33 F CB 4.327 43.536 39.000 0.348 0.000 1.322 33 F HN 0.596 8.917 8.300 0.231 0.118 0.479 34 S N -0.041 115.809 115.700 0.250 0.000 2.652 34 S HA 0.558 5.321 4.470 0.244 -0.146 0.270 34 S C 1.301 175.922 174.600 0.036 0.000 1.243 34 S CA -1.040 57.250 58.200 0.150 0.000 0.999 34 S CB 2.106 65.339 63.200 0.054 0.000 0.973 34 S HN 0.609 9.416 8.310 0.220 -0.365 0.544 35 L N 0.023 121.218 121.223 -0.047 0.000 2.191 35 L HA -0.252 3.922 4.340 -0.277 0.000 0.212 35 L C 2.236 178.997 176.870 -0.183 0.000 1.103 35 L CA 3.113 57.828 54.840 -0.207 0.000 0.769 35 L CB -0.594 41.308 42.059 -0.262 0.000 0.908 35 L HN 0.253 8.507 8.230 0.039 0.000 0.438 36 T N 0.588 115.050 114.554 -0.153 0.000 2.720 36 T HA -0.420 3.821 4.350 -0.181 0.000 0.268 36 T C 2.030 176.517 174.700 -0.355 0.000 1.037 36 T CA 4.828 66.807 62.100 -0.201 0.000 1.144 36 T CB -0.417 68.361 68.868 -0.151 0.000 0.864 36 T HN -0.536 7.633 8.240 -0.098 0.012 0.444 37 Q N 1.512 121.037 119.800 -0.458 0.000 1.994 37 Q HA -0.231 3.449 4.340 -1.099 0.000 0.198 37 Q C 2.402 177.748 176.000 -1.090 0.000 0.976 37 Q CA 3.317 58.522 55.803 -0.996 0.000 0.828 37 Q CB -0.125 28.018 28.738 -0.992 0.000 0.894 37 Q HN -0.727 7.260 8.270 -0.301 0.102 0.432 38 L N -1.024 119.920 121.223 -0.466 0.000 2.042 38 L HA -0.470 4.073 4.340 0.339 0.000 0.210 38 L C 1.929 178.747 176.870 -0.086 0.000 1.076 38 L CA 3.186 58.006 54.840 -0.033 0.000 0.749 38 L CB -0.497 41.605 42.059 0.072 0.000 0.893 38 L HN -0.005 8.037 8.230 -0.313 0.000 0.432 39 K N -0.698 119.583 120.400 -0.198 0.000 1.991 39 K HA -0.509 3.737 4.320 -0.122 0.000 0.212 39 K C 2.078 178.542 176.600 -0.227 0.000 1.049 39 K CA 3.596 59.776 56.287 -0.178 0.000 0.932 39 K CB -0.184 32.212 32.500 -0.173 0.000 0.717 39 K HN 0.254 8.253 8.250 -0.235 0.111 0.441 40 A N -1.345 121.262 122.820 -0.356 0.000 1.908 40 A HA -0.268 3.892 4.320 -0.267 0.000 0.218 40 A C 2.195 179.547 177.584 -0.388 0.000 1.181 40 A CA 2.995 54.805 52.037 -0.379 0.000 0.627 40 A CB -0.679 18.036 19.000 -0.476 0.000 0.818 40 A HN -0.166 7.624 8.150 -0.419 0.109 0.445 41 W N -3.672 117.274 121.300 -0.590 0.000 2.381 41 W HA -0.171 3.646 4.660 -1.405 0.000 0.301 41 W C 2.283 178.391 176.519 -0.686 0.000 1.205 41 W CA 0.754 57.506 57.345 -0.987 0.000 1.285 41 W CB -0.851 27.915 29.460 -1.157 0.000 1.133 41 W HN 0.082 7.884 8.180 -0.629 0.000 0.521 42 S N -1.676 113.942 115.700 -0.137 0.000 2.447 42 S HA -0.204 4.254 4.470 -0.020 0.000 0.233 42 S C 1.821 176.369 174.600 -0.088 0.000 1.006 42 S CA 3.273 61.441 58.200 -0.053 0.000 0.957 42 S CB -0.416 62.786 63.200 0.003 0.000 0.773 42 S HN -0.181 8.013 8.310 -0.069 0.074 0.507 43 D N -0.482 119.841 120.400 -0.129 0.000 2.360 43 D HA 0.070 4.662 4.640 -0.079 0.000 0.210 43 D C -0.586 175.647 176.300 -0.111 0.000 1.047 43 D CA 1.455 55.389 54.000 -0.110 0.000 0.854 43 D CB 0.994 41.722 40.800 -0.121 0.000 0.936 43 D HN -0.145 7.973 8.370 -0.169 0.150 0.514 44 A N -2.304 120.427 122.820 -0.147 0.000 2.508 44 A HA 0.185 4.468 4.320 -0.060 0.000 0.257 44 A C -1.226 176.372 177.584 0.024 0.000 1.226 44 A CA -0.570 51.407 52.037 -0.099 0.000 0.947 44 A CB 0.803 19.657 19.000 -0.243 0.000 1.079 44 A HN -0.710 7.123 8.150 -0.206 0.193 0.531 45 E N -3.215 116.979 120.200 -0.010 0.000 2.476 45 E HA -0.425 3.918 4.350 -0.012 0.000 0.251 45 E C -0.224 176.396 176.600 0.034 0.000 1.130 45 E CA 1.190 57.596 56.400 0.010 0.000 0.736 45 E CB -2.543 27.161 29.700 0.008 0.000 1.298 45 E HN -0.048 8.281 8.360 -0.051 0.000 0.400 46 Y N -2.772 117.289 120.300 -0.397 0.000 2.475 46 Y HA -0.131 4.160 4.550 -0.430 0.000 0.289 46 Y C 0.168 175.779 175.900 -0.481 0.000 1.121 46 Y CA 1.347 59.070 58.100 -0.629 0.000 1.257 46 Y CB 0.754 38.484 38.460 -1.216 0.000 1.026 46 Y HN -0.487 7.725 8.280 -0.079 0.021 0.555 47 F N -3.767 116.120 119.950 -0.105 0.000 2.691 47 F HA 0.374 4.807 4.527 -0.157 0.000 0.334 47 F C -0.759 174.981 175.800 -0.100 0.000 1.107 47 F CA -2.366 55.498 58.000 -0.226 0.000 0.991 47 F CB 2.492 41.077 39.000 -0.693 0.000 1.400 47 F HN -0.600 7.601 8.300 -0.107 0.035 0.503 48 T N -2.250 112.416 114.554 0.186 0.000 2.930 48 T HA 0.301 4.708 4.350 0.096 0.000 0.290 48 T C -0.214 174.567 174.700 0.135 0.000 1.052 48 T CA -1.938 60.242 62.100 0.133 0.000 1.017 48 T CB 2.740 71.685 68.868 0.129 0.000 1.137 48 T HN -0.165 8.214 8.240 0.232 0.000 0.511 49 K N -1.142 119.318 120.400 0.101 0.000 2.113 49 K HA -0.316 4.058 4.320 0.089 0.000 0.208 49 K C 1.630 178.306 176.600 0.127 0.000 1.047 49 K CA 2.334 58.679 56.287 0.096 0.000 0.928 49 K CB -0.136 32.404 32.500 0.068 0.000 0.716 49 K HN 0.123 8.421 8.250 0.080 0.000 0.446 50 Q N -0.613 119.265 119.800 0.130 0.000 3.181 50 Q HA 0.007 4.412 4.340 0.108 0.000 0.293 50 Q C -1.547 174.556 176.000 0.172 0.000 1.406 50 Q CA -0.973 54.904 55.803 0.122 0.000 1.026 50 Q CB -1.096 27.692 28.738 0.084 0.000 1.630 50 Q HN -0.144 8.172 8.270 0.121 0.026 0.553 51 F N 4.265 124.212 119.950 -0.006 0.000 2.646 51 F HA 0.298 4.793 4.527 -0.053 0.000 0.364 51 F C -2.118 173.678 175.800 -0.006 0.000 1.137 51 F CA -0.945 57.017 58.000 -0.064 0.000 1.085 51 F CB 2.083 40.965 39.000 -0.196 0.000 1.331 51 F HN 0.118 8.475 8.300 0.249 0.093 0.472 52 R N 5.916 126.416 120.500 0.000 0.000 2.543 52 R HA 0.674 5.284 4.340 0.184 -0.159 0.268 52 R C -0.912 175.478 176.300 0.149 0.000 1.067 52 R CA -0.745 55.425 56.100 0.117 0.000 1.142 52 R CB 1.609 31.983 30.300 0.124 0.000 1.110 52 R HN 0.233 8.446 8.270 -0.095 0.000 0.549 53 V N -6.609 113.516 119.914 0.352 0.000 2.932 53 V HA 0.742 5.232 4.120 0.400 -0.131 0.307 53 V C -2.340 174.160 176.094 0.677 0.000 1.147 53 V CA -1.824 60.753 62.300 0.463 0.000 0.951 53 V CB 3.233 35.294 31.823 0.396 0.000 1.031 53 V HN 0.463 8.863 8.190 0.351 0.000 0.426 54 W N -0.000 121.492 121.300 0.321 0.000 2.962 54 W HA 0.548 5.299 4.660 0.152 0.000 0.341 54 W C -2.154 174.300 176.519 -0.109 0.000 1.155 54 W CA -2.139 55.281 57.345 0.124 0.000 1.165 54 W CB 2.414 31.890 29.460 0.026 0.000 1.435 54 W HN 0.092 8.350 8.180 0.130 0.000 0.546 55 M N 0.705 120.063 119.600 -0.404 0.000 2.202 55 M HA 0.578 4.646 4.480 -0.996 -0.185 0.316 55 M C 1.430 177.519 176.300 -0.352 0.000 1.138 55 M CA 0.194 55.048 55.300 -0.745 0.000 1.151 55 M CB 2.300 34.324 32.600 -0.960 0.000 1.422 55 M HN 0.422 8.546 8.290 -0.277 0.000 0.471 56 T N 0.205 114.541 114.554 -0.362 0.000 2.800 56 T HA -0.237 3.992 4.350 -0.202 0.000 0.266 56 T C 0.520 175.156 174.700 -0.106 0.000 0.939 56 T CA 1.989 63.962 62.100 -0.211 0.000 1.199 56 T CB -0.909 67.836 68.868 -0.205 0.000 0.899 56 T HN 0.311 8.267 8.240 -0.473 0.000 0.555 57 G N 5.254 114.053 108.800 -0.003 0.000 2.184 57 G HA2 -0.216 3.769 3.960 0.042 0.000 0.206 57 G HA3 -0.216 3.733 3.960 -0.019 0.000 0.206 57 G C -0.154 174.769 174.900 0.039 0.000 0.995 57 G CA -0.320 44.791 45.100 0.019 0.000 0.651 57 G HN -0.153 8.181 8.290 0.073 0.000 0.511 58 E N 0.990 121.241 120.200 0.085 0.000 2.376 58 E HA 0.204 4.566 4.350 0.020 0.000 0.254 58 E C -0.429 176.224 176.600 0.089 0.000 1.213 58 E CA -0.698 55.752 56.400 0.084 0.000 0.945 58 E CB 1.037 30.789 29.700 0.087 0.000 1.057 58 E HN -0.112 8.165 8.360 0.120 0.155 0.479 59 S N 0.293 115.967 115.700 -0.043 0.000 2.564 59 S HA 0.031 4.386 4.470 -0.191 0.000 0.278 59 S C 1.690 175.975 174.600 -0.524 0.000 1.333 59 S CA 0.244 58.325 58.200 -0.199 0.000 1.048 59 S CB 0.621 63.737 63.200 -0.140 0.000 0.900 59 S HN -0.134 8.157 8.310 -0.032 0.000 0.505 60 M N 5.297 124.346 119.600 -0.919 0.000 2.346 60 M HA -0.295 2.324 4.480 -3.103 0.000 0.263 60 M C 0.837 176.697 176.300 -0.734 0.000 1.064 60 M CA 3.130 57.495 55.300 -1.558 0.000 1.083 60 M CB 0.117 31.960 32.600 -1.261 0.000 1.399 60 M HN 0.743 8.655 8.290 -0.631 0.000 0.435 61 E N -3.847 116.111 120.200 -0.404 0.000 2.385 61 E HA -0.070 4.166 4.350 -0.190 0.000 0.194 61 E C 0.206 176.744 176.600 -0.104 0.000 1.013 61 E CA 0.992 57.268 56.400 -0.206 0.000 0.866 61 E CB 0.176 29.781 29.700 -0.160 0.000 0.832 61 E HN 0.176 8.279 8.360 -0.396 0.020 0.500 62 S N -1.885 113.764 115.700 -0.084 0.000 2.607 62 S HA -0.079 4.407 4.470 0.025 0.000 0.224 62 S C 0.250 174.914 174.600 0.107 0.000 0.969 62 S CA 0.338 58.548 58.200 0.017 0.000 0.927 62 S CB 0.181 63.395 63.200 0.024 0.000 0.772 62 S HN -0.649 7.451 8.310 -0.146 0.123 0.533 63 A N 2.724 125.608 122.820 0.106 0.000 2.545 63 A HA -0.136 4.546 4.320 0.435 -0.101 0.253 63 A C 0.141 177.856 177.584 0.218 0.000 1.074 63 A CA 0.500 52.701 52.037 0.274 0.000 0.760 63 A CB 0.218 19.393 19.000 0.292 0.000 1.005 63 A HN -0.898 7.104 8.150 -0.050 0.118 0.506 64 V N 1.773 121.857 119.914 0.283 0.000 2.973 64 V HA 0.381 4.603 4.120 0.171 0.000 0.314 64 V C -0.636 175.583 176.094 0.208 0.000 1.066 64 V CA -2.746 59.690 62.300 0.227 0.000 1.021 64 V CB 2.263 34.247 31.823 0.268 0.000 1.076 64 V HN 0.055 8.477 8.190 0.388 0.000 0.462 65 L N -0.072 121.245 121.223 0.157 0.000 2.462 65 L HA -0.192 4.362 4.340 0.158 -0.119 0.272 65 L C 1.544 178.500 176.870 0.143 0.000 1.166 65 L CA 0.164 55.090 54.840 0.144 0.000 0.880 65 L CB -0.492 41.631 42.059 0.108 0.000 1.142 65 L HN 0.130 8.443 8.230 0.138 0.000 0.473 66 L N 6.549 127.876 121.223 0.173 0.000 2.081 66 L HA -0.363 4.019 4.340 0.071 0.000 0.212 66 L C 1.231 178.134 176.870 0.055 0.000 1.080 66 L CA 3.674 58.586 54.840 0.120 0.000 0.754 66 L CB -0.060 42.117 42.059 0.196 0.000 0.893 66 L HN 0.760 9.129 8.230 0.230 0.000 0.433 67 T N -3.495 111.099 114.554 0.066 0.000 3.035 67 T HA -0.255 4.104 4.350 0.015 0.000 0.268 67 T C 0.068 174.784 174.700 0.026 0.000 1.109 67 T CA 3.824 65.946 62.100 0.036 0.000 1.119 67 T CB -0.407 68.488 68.868 0.044 0.000 0.900 67 T HN 0.125 8.399 8.240 0.096 0.023 0.503 68 D N -0.291 120.136 120.400 0.044 0.000 2.277 68 D HA 0.116 4.767 4.640 0.017 0.000 0.209 68 D C 1.946 178.263 176.300 0.029 0.000 0.970 68 D CA 2.475 56.497 54.000 0.036 0.000 0.874 68 D CB 0.928 41.761 40.800 0.056 0.000 0.982 68 D HN -0.450 7.783 8.370 0.066 0.176 0.504 69 V N 2.233 122.175 119.914 0.047 0.000 2.324 69 V HA -0.490 3.715 4.120 0.141 0.000 0.250 69 V C 1.939 178.013 176.094 -0.034 0.000 1.060 69 V CA 4.502 66.824 62.300 0.037 0.000 1.042 69 V CB -0.236 31.532 31.823 -0.092 0.000 0.650 69 V HN -0.024 8.131 8.190 0.060 0.071 0.450 70 L N -2.549 118.644 121.223 -0.049 0.000 2.127 70 L HA -0.256 4.039 4.340 -0.075 0.000 0.211 70 L C 1.731 178.568 176.870 -0.054 0.000 1.089 70 L CA 3.154 57.959 54.840 -0.058 0.000 0.757 70 L CB -0.757 41.273 42.059 -0.048 0.000 0.899 70 L HN 0.050 8.258 8.230 -0.037 0.000 0.434 71 R N -2.388 118.085 120.500 -0.046 0.000 2.112 71 R HA -0.201 4.110 4.340 -0.048 0.000 0.216 71 R C 2.160 178.411 176.300 -0.081 0.000 1.080 71 R CA 2.311 58.380 56.100 -0.050 0.000 0.996 71 R CB 0.080 30.362 30.300 -0.031 0.000 0.902 71 R HN -0.582 7.517 8.270 -0.032 0.151 0.449 72 L N -2.076 119.079 121.223 -0.114 0.000 1.994 72 L HA -0.236 3.998 4.340 -0.176 0.000 0.208 72 L C 1.024 177.727 176.870 -0.277 0.000 1.071 72 L CA 2.464 57.172 54.840 -0.221 0.000 0.745 72 L CB 0.580 42.447 42.059 -0.321 0.000 0.892 72 L HN 0.072 8.148 8.230 -0.081 0.106 0.431 73 S N -2.134 113.422 115.700 -0.239 0.000 2.520 73 S HA 0.101 4.485 4.470 -0.143 0.000 0.324 73 S C -1.686 172.869 174.600 -0.075 0.000 1.069 73 S CA -0.443 57.674 58.200 -0.139 0.000 1.121 73 S CB 0.505 63.684 63.200 -0.035 0.000 0.971 73 S HN -0.367 7.835 8.310 -0.180 0.000 0.463 74 G N 3.707 112.468 108.800 -0.066 0.000 2.340 74 G HA2 0.117 4.048 3.960 -0.048 0.000 0.299 74 G HA3 0.117 4.186 3.960 -0.056 -0.143 0.299 74 G C -3.095 171.778 174.900 -0.045 0.000 1.291 74 G CA -0.168 44.900 45.100 -0.053 0.000 0.841 74 G HN -0.523 7.725 8.290 -0.069 0.000 0.500 75 P HA 0.124 4.527 4.420 -0.029 0.000 0.271 75 P C -0.707 176.575 177.300 -0.031 0.000 1.218 75 P CA -0.289 62.791 63.100 -0.032 0.000 0.780 75 P CB 0.907 32.590 31.700 -0.029 0.000 0.901 76 S N 0.865 116.550 115.700 -0.026 0.000 2.661 76 S HA -0.016 4.438 4.470 -0.027 0.000 0.265 76 S C 0.539 175.127 174.600 -0.020 0.000 1.225 76 S CA -0.121 58.064 58.200 -0.024 0.000 0.986 76 S CB 0.580 63.768 63.200 -0.021 0.000 1.008 76 S HN -0.034 8.261 8.310 -0.024 0.000 0.565 77 S N 1.520 117.210 115.700 -0.018 0.000 3.488 77 S HA -0.152 4.309 4.470 -0.014 0.000 0.492 77 S C -1.102 173.489 174.600 -0.016 0.000 0.779 77 S CA 0.174 58.365 58.200 -0.015 0.000 1.378 77 S CB -0.865 62.327 63.200 -0.013 0.000 0.924 77 S HN 0.274 8.573 8.310 -0.018 0.000 0.719 78 G N 0.000 108.791 108.800 -0.016 0.000 5.446 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 78 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 78 G HN 0.000 8.281 8.290 -0.015 0.000 0.925