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 2yuo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRRA KALLDFERHD DDELGFRKND IITIISQKDE HCWVGELNGL DATA SEQUENCE RGWFPAKFVE VLDERSKEYS IASGPSSG 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 3.955 3.960 -0.009 0.000 0.000 1 G C 0.000 174.892 174.900 -0.013 0.000 0.000 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.000 2 S N 0.864 116.560 115.700 -0.007 0.000 2.596 2 S HA 0.009 4.474 4.470 -0.008 0.000 0.260 2 S C -0.269 174.328 174.600 -0.005 0.000 1.336 2 S CA 0.086 58.282 58.200 -0.006 0.000 0.993 2 S CB 0.800 63.998 63.200 -0.003 0.000 0.923 2 S HN -0.030 8.278 8.310 -0.005 0.000 0.567 3 S N -0.502 115.196 115.700 -0.004 0.000 2.565 3 S HA 0.185 4.656 4.470 0.001 0.000 0.269 3 S C -1.110 173.490 174.600 -0.001 0.000 1.153 3 S CA -0.521 57.678 58.200 -0.002 0.000 0.835 3 S CB 1.742 64.939 63.200 -0.005 0.000 1.122 3 S HN 0.248 8.556 8.310 -0.005 0.000 0.462 4 G N 1.216 110.016 108.800 0.000 0.000 2.637 4 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.112 4 G HA3 -0.025 3.935 3.960 0.000 0.000 0.112 4 G C -1.888 173.012 174.900 -0.000 0.000 1.181 4 G CA 0.331 45.431 45.100 -0.000 0.000 1.150 4 G HN -0.018 8.273 8.290 0.002 0.000 0.561 5 S N 1.448 117.147 115.700 -0.001 0.000 2.525 5 S HA 0.145 4.613 4.470 -0.003 0.000 0.278 5 S C -0.367 174.231 174.600 -0.003 0.000 1.234 5 S CA -0.360 57.839 58.200 -0.003 0.000 1.058 5 S CB 0.870 64.068 63.200 -0.004 0.000 0.983 5 S HN -0.163 8.147 8.310 -0.000 0.000 0.495 6 S N 5.790 121.486 115.700 -0.006 0.000 2.473 6 S HA 0.263 4.730 4.470 -0.005 0.000 0.307 6 S C 0.146 174.736 174.600 -0.016 0.000 1.094 6 S CA -0.277 57.918 58.200 -0.008 0.000 1.070 6 S CB 1.211 64.408 63.200 -0.004 0.000 1.019 6 S HN 0.204 8.510 8.310 -0.007 0.000 0.480 7 G N 2.380 111.168 108.800 -0.020 0.000 2.940 7 G HA2 0.519 4.455 3.960 -0.040 0.000 0.164 7 G HA3 0.519 4.459 3.960 -0.033 0.000 0.164 7 G C -1.286 173.588 174.900 -0.043 0.000 1.326 7 G CA -0.349 44.730 45.100 -0.034 0.000 1.020 7 G HN 0.222 8.503 8.290 -0.014 0.000 0.586 8 R N -0.914 119.548 120.500 -0.062 0.000 2.856 8 R HA 0.288 4.594 4.340 -0.056 0.000 0.258 8 R C -1.106 175.167 176.300 -0.044 0.000 1.066 8 R CA -0.722 55.335 56.100 -0.071 0.000 1.045 8 R CB 3.151 33.369 30.300 -0.136 0.000 1.178 8 R HN -0.270 7.958 8.270 -0.069 0.000 0.499 9 R N -1.190 119.290 120.500 -0.033 0.000 2.522 9 R HA 0.567 5.103 4.340 0.002 -0.194 0.283 9 R C -2.187 174.116 176.300 0.004 0.000 1.074 9 R CA -0.484 55.611 56.100 -0.009 0.000 0.925 9 R CB 3.945 34.239 30.300 -0.011 0.000 1.205 9 R HN 0.371 8.617 8.270 -0.040 0.000 0.436 10 A N 3.289 126.123 122.820 0.023 0.000 2.330 10 A HA 0.748 5.219 4.320 0.051 -0.121 0.327 10 A C -1.929 175.613 177.584 -0.071 0.000 1.155 10 A CA -2.000 50.059 52.037 0.036 0.000 0.803 10 A CB 3.346 22.456 19.000 0.183 0.000 1.208 10 A HN 0.896 9.061 8.150 0.025 0.000 0.477 11 K N 3.811 124.174 120.400 -0.061 0.000 2.201 11 K HA 0.509 4.929 4.320 -0.115 -0.170 0.278 11 K C -0.706 175.803 176.600 -0.152 0.000 1.027 11 K CA -1.785 54.444 56.287 -0.097 0.000 0.909 11 K CB 2.456 34.928 32.500 -0.046 0.000 1.062 11 K HN 0.550 8.706 8.250 -0.016 0.084 0.465 12 A N 6.224 128.915 122.820 -0.214 0.000 2.450 12 A HA 0.041 4.164 4.320 -0.328 0.000 0.255 12 A C -0.256 177.303 177.584 -0.042 0.000 1.096 12 A CA -0.062 51.846 52.037 -0.215 0.000 0.778 12 A CB 0.434 19.323 19.000 -0.185 0.000 1.031 12 A HN 0.859 8.890 8.150 -0.198 0.000 0.494 13 L N 2.521 123.742 121.223 -0.004 0.000 2.375 13 L HA -0.009 4.329 4.340 -0.004 0.000 0.215 13 L C 0.210 177.109 176.870 0.049 0.000 1.108 13 L CA 1.194 56.039 54.840 0.008 0.000 0.830 13 L CB 0.334 42.378 42.059 -0.026 0.000 0.959 13 L HN -0.120 8.107 8.230 -0.005 0.000 0.457 14 L N -8.376 112.928 121.223 0.134 0.000 2.654 14 L HA 0.329 4.735 4.340 0.110 0.000 0.257 14 L C -1.792 175.247 176.870 0.281 0.000 1.093 14 L CA -1.287 53.651 54.840 0.164 0.000 0.903 14 L CB 1.984 44.114 42.059 0.119 0.000 1.520 14 L HN -0.885 7.431 8.230 0.194 0.030 0.402 15 D N -0.394 120.131 120.400 0.209 0.000 2.308 15 D HA 0.095 5.016 4.640 0.195 -0.164 0.251 15 D C -1.176 175.232 176.300 0.180 0.000 1.127 15 D CA 0.377 54.478 54.000 0.168 0.000 0.876 15 D CB 0.782 41.627 40.800 0.075 0.000 1.176 15 D HN -0.052 8.409 8.370 0.152 0.000 0.446 16 F N 7.073 126.869 119.950 -0.256 0.000 2.500 16 F HA 0.263 4.643 4.527 -0.244 0.000 0.349 16 F C -1.841 173.639 175.800 -0.534 0.000 1.127 16 F CA -1.160 56.540 58.000 -0.500 0.000 0.998 16 F CB 3.226 41.602 39.000 -1.040 0.000 1.237 16 F HN 0.818 9.055 8.300 -0.105 0.000 0.439 17 E N 8.042 127.785 120.200 -0.762 0.000 1.996 17 E HA 0.108 4.181 4.350 -0.463 0.000 0.280 17 E C -0.747 175.372 176.600 -0.801 0.000 1.092 17 E CA -0.915 55.122 56.400 -0.606 0.000 0.862 17 E CB -0.126 29.354 29.700 -0.366 0.000 1.066 17 E HN 0.368 8.338 8.360 -0.649 0.000 0.396 18 R N 5.739 125.847 120.500 -0.654 0.000 2.494 18 R HA -0.272 3.689 4.340 -0.632 0.000 0.291 18 R C -0.625 175.507 176.300 -0.279 0.000 0.953 18 R CA 1.353 57.175 56.100 -0.464 0.000 1.098 18 R CB 0.011 30.182 30.300 -0.214 0.000 0.911 18 R HN 0.015 7.972 8.270 -0.522 0.000 0.407 19 H N 3.544 122.443 119.070 -0.285 0.000 2.384 19 H HA -0.081 4.373 4.556 -0.170 0.000 0.300 19 H C -0.134 175.157 175.328 -0.062 0.000 1.057 19 H CA 2.144 58.099 56.048 -0.155 0.000 1.370 19 H CB 0.599 30.296 29.762 -0.108 0.000 1.417 19 H HN 0.476 8.835 8.280 -0.137 -0.162 0.527 20 D N -2.863 117.667 120.400 0.216 0.000 2.198 20 D HA 0.103 4.849 4.640 0.176 0.000 0.247 20 D C 0.761 177.131 176.300 0.117 0.000 1.010 20 D CA -1.162 52.952 54.000 0.190 0.000 0.880 20 D CB 1.636 42.575 40.800 0.231 0.000 1.209 20 D HN -0.511 7.973 8.370 0.191 0.000 0.451 21 D N 2.998 123.453 120.400 0.092 0.000 2.239 21 D HA -0.324 4.344 4.640 0.047 0.000 0.202 21 D C -0.328 176.041 176.300 0.115 0.000 0.993 21 D CA 2.875 56.920 54.000 0.075 0.000 0.874 21 D CB -0.576 40.261 40.800 0.061 0.000 0.922 21 D HN 0.348 8.771 8.370 0.089 0.000 0.464 22 D N -2.386 118.116 120.400 0.170 0.000 2.183 22 D HA -0.157 4.605 4.640 0.203 0.000 0.203 22 D C 0.432 176.926 176.300 0.325 0.000 0.969 22 D CA 1.982 56.133 54.000 0.251 0.000 0.842 22 D CB -0.002 40.968 40.800 0.283 0.000 0.957 22 D HN 0.002 8.438 8.370 0.170 0.036 0.484 23 E N -0.850 119.492 120.200 0.236 0.000 2.360 23 E HA -0.054 4.285 4.350 -0.246 -0.137 0.269 23 E C -0.433 176.181 176.600 0.024 0.000 1.022 23 E CA 0.294 56.697 56.400 0.005 0.000 0.887 23 E CB 0.721 30.401 29.700 -0.035 0.000 0.990 23 E HN -0.191 8.157 8.360 0.226 0.147 0.426 24 L N 5.439 126.694 121.223 0.053 0.000 2.262 24 L HA 0.276 4.684 4.340 0.112 0.000 0.288 24 L C -0.840 176.080 176.870 0.084 0.000 1.035 24 L CA -1.063 53.873 54.840 0.160 0.000 0.820 24 L CB 1.096 43.370 42.059 0.358 0.000 1.204 24 L HN 0.644 8.854 8.230 -0.032 0.000 0.424 25 G N 4.758 113.514 108.800 -0.072 0.000 2.580 25 G HA2 0.367 4.049 3.960 -0.595 0.000 0.278 25 G HA3 0.367 4.141 3.960 -0.314 -0.002 0.278 25 G C -1.994 172.776 174.900 -0.217 0.000 1.212 25 G CA -0.291 44.601 45.100 -0.346 0.000 0.939 25 G HN 0.054 8.322 8.290 -0.037 0.000 0.513 26 F N -7.612 112.343 119.950 0.007 0.000 2.746 26 F HA 0.236 4.746 4.527 -0.028 0.000 0.311 26 F C -2.266 173.537 175.800 0.005 0.000 1.135 26 F CA -1.645 56.341 58.000 -0.024 0.000 0.954 26 F CB 1.438 40.382 39.000 -0.094 0.000 1.276 26 F HN 0.156 8.055 8.300 -0.670 0.000 0.440 27 R N 0.413 121.050 120.500 0.229 0.000 2.549 27 R HA 0.126 4.536 4.340 0.115 0.000 0.267 27 R C -0.316 176.092 176.300 0.180 0.000 1.045 27 R CA -2.707 53.482 56.100 0.149 0.000 1.115 27 R CB 1.549 31.896 30.300 0.079 0.000 1.121 27 R HN 0.142 8.700 8.270 0.208 -0.163 0.543 28 K N 1.386 121.863 120.400 0.129 0.000 2.447 28 K HA -0.464 3.993 4.320 0.137 -0.055 0.281 28 K C -0.581 176.055 176.600 0.060 0.000 1.031 28 K CA 2.093 58.443 56.287 0.104 0.000 1.019 28 K CB -0.017 32.527 32.500 0.074 0.000 0.918 28 K HN 0.094 8.406 8.250 0.102 0.000 0.476 29 N N 0.094 118.817 118.700 0.037 0.000 2.815 29 N HA -0.455 4.359 4.740 -0.005 -0.076 0.249 29 N C -1.873 173.638 175.510 0.002 0.000 1.114 29 N CA 1.272 54.328 53.050 0.009 0.000 0.717 29 N CB -1.966 36.528 38.487 0.012 0.000 1.074 29 N HN 0.557 8.852 8.380 0.040 0.109 0.555 30 D N -1.452 118.945 120.400 -0.005 0.000 2.181 30 D HA 0.188 4.828 4.640 -0.000 0.000 0.248 30 D C -0.869 175.388 176.300 -0.072 0.000 1.020 30 D CA -0.510 53.482 54.000 -0.013 0.000 0.891 30 D CB 2.019 42.842 40.800 0.038 0.000 1.187 30 D HN -0.592 7.777 8.370 -0.003 0.000 0.443 31 I N 1.620 122.161 120.570 -0.049 0.000 2.331 31 I HA 0.172 4.293 4.170 -0.081 0.000 0.292 31 I C -0.388 175.692 176.117 -0.062 0.000 0.998 31 I CA -1.527 59.738 61.300 -0.058 0.000 1.267 31 I CB -0.019 37.965 38.000 -0.027 0.000 1.386 31 I HN 0.344 8.541 8.210 -0.023 0.000 0.476 32 I N 7.939 128.455 120.570 -0.090 0.000 2.466 32 I HA 0.230 4.504 4.170 -0.018 -0.115 0.289 32 I C -0.797 175.325 176.117 0.007 0.000 1.026 32 I CA -1.255 60.011 61.300 -0.056 0.000 1.078 32 I CB 3.254 41.157 38.000 -0.161 0.000 1.249 32 I HN 0.451 8.596 8.210 -0.109 0.000 0.429 33 T N 9.204 123.779 114.554 0.034 0.000 2.779 33 T HA 0.193 4.712 4.350 0.017 -0.159 0.296 33 T C -0.045 174.694 174.700 0.066 0.000 0.938 33 T CA 0.188 62.309 62.100 0.036 0.000 1.119 33 T CB -0.101 68.782 68.868 0.026 0.000 0.891 33 T HN 0.026 8.287 8.240 0.036 0.000 0.526 34 I N 8.853 129.444 120.570 0.036 0.000 2.436 34 I HA -0.282 4.049 4.170 0.103 -0.100 0.289 34 I C -0.486 175.614 176.117 -0.028 0.000 1.083 34 I CA 1.101 62.407 61.300 0.011 0.000 1.372 34 I CB -0.806 37.118 38.000 -0.128 0.000 1.408 34 I HN 0.631 8.714 8.210 0.006 0.131 0.516 35 I N 8.826 129.399 120.570 0.004 0.000 2.522 35 I HA 0.078 4.240 4.170 -0.012 0.000 0.240 35 I C 0.749 176.845 176.117 -0.035 0.000 1.078 35 I CA 0.464 61.761 61.300 -0.004 0.000 1.422 35 I CB 0.314 38.333 38.000 0.031 0.000 1.188 35 I HN 0.634 8.761 8.210 0.048 0.112 0.442 36 S N -0.197 115.488 115.700 -0.026 0.000 2.756 36 S HA 0.171 4.604 4.470 -0.061 0.000 0.303 36 S C -1.507 173.063 174.600 -0.049 0.000 1.135 36 S CA -1.192 56.986 58.200 -0.037 0.000 1.066 36 S CB 0.841 64.042 63.200 0.001 0.000 1.008 36 S HN -0.479 7.833 8.310 0.005 0.000 0.482 37 Q N 8.909 128.631 119.800 -0.130 0.000 2.641 37 Q HA -0.092 4.196 4.340 -0.087 0.000 0.225 37 Q C -0.267 175.794 176.000 0.102 0.000 1.309 37 Q CA 0.334 56.059 55.803 -0.130 0.000 0.935 37 Q CB -0.864 27.578 28.738 -0.493 0.000 1.557 37 Q HN 0.511 8.685 8.270 -0.159 0.000 0.563 38 K N 3.831 124.317 120.400 0.144 0.000 2.097 38 K HA -0.383 3.974 4.320 0.061 0.000 0.214 38 K C -0.142 176.537 176.600 0.133 0.000 1.052 38 K CA 2.570 58.923 56.287 0.110 0.000 0.932 38 K CB 0.238 32.791 32.500 0.089 0.000 0.716 38 K HN 0.078 8.386 8.250 0.138 0.025 0.455 39 D N -4.927 115.622 120.400 0.248 0.000 2.713 39 D HA 0.133 4.886 4.640 0.188 0.000 0.306 39 D C -0.964 175.560 176.300 0.375 0.000 1.299 39 D CA -0.586 53.551 54.000 0.227 0.000 0.823 39 D CB 1.781 42.645 40.800 0.107 0.000 1.353 39 D HN -0.089 8.508 8.370 0.382 0.002 0.447 40 E N -0.817 119.564 120.200 0.301 0.000 2.515 40 E HA -0.210 4.443 4.350 0.505 0.000 0.201 40 E C -0.181 176.444 176.600 0.042 0.000 1.071 40 E CA 1.942 58.520 56.400 0.295 0.000 0.880 40 E CB 0.147 30.002 29.700 0.258 0.000 0.828 40 E HN 0.451 8.945 8.360 0.223 0.000 0.540 41 H N -3.481 115.505 119.070 -0.141 0.000 2.408 41 H HA 0.145 4.548 4.556 -0.256 0.000 0.271 41 H C -0.683 174.515 175.328 -0.217 0.000 0.957 41 H CA 0.747 56.681 56.048 -0.189 0.000 1.170 41 H CB 1.554 31.281 29.762 -0.058 0.000 1.458 41 H HN -0.153 8.152 8.280 0.208 0.099 0.491 42 C N -0.698 118.640 119.300 0.063 0.000 2.281 42 C HA 0.554 5.293 4.460 0.217 -0.149 0.325 42 C C -1.313 173.784 174.990 0.178 0.000 1.282 42 C CA -2.253 56.870 59.018 0.175 0.000 1.640 42 C CB 1.359 29.233 27.740 0.225 0.000 2.288 42 C HN -0.186 8.118 8.230 0.123 0.000 0.507 43 W N 2.034 123.171 121.300 -0.273 0.000 2.719 43 W HA 0.301 4.832 4.660 -0.215 0.000 0.352 43 W C -1.798 174.339 176.519 -0.637 0.000 1.085 43 W CA -2.807 54.255 57.345 -0.471 0.000 1.187 43 W CB 3.714 32.832 29.460 -0.570 0.000 1.417 43 W HN 0.925 8.932 8.180 -0.289 0.000 0.557 44 V N 0.160 120.033 119.914 -0.070 0.000 2.376 44 V HA 0.580 4.944 4.120 0.060 -0.209 0.287 44 V C -0.591 175.586 176.094 0.138 0.000 1.015 44 V CA -1.448 60.878 62.300 0.045 0.000 0.834 44 V CB 1.096 32.983 31.823 0.106 0.000 1.001 44 V HN -0.043 8.142 8.190 -0.008 0.000 0.428 45 G N 6.331 115.347 108.800 0.361 0.000 2.887 45 G HA2 0.637 4.901 3.960 0.197 0.000 0.277 45 G HA3 0.637 4.838 3.960 0.457 0.033 0.277 45 G C -2.839 172.201 174.900 0.235 0.000 1.346 45 G CA -1.900 43.397 45.100 0.328 0.000 1.058 45 G HN -0.077 8.534 8.290 0.535 0.000 0.535 46 E N -0.721 119.575 120.200 0.160 0.000 2.234 46 E HA 0.986 5.637 4.350 0.131 -0.222 0.266 46 E C -2.090 174.565 176.600 0.093 0.000 0.877 46 E CA -2.165 54.305 56.400 0.116 0.000 0.758 46 E CB 4.066 33.814 29.700 0.078 0.000 1.170 46 E HN 0.234 8.571 8.360 0.140 0.107 0.415 47 L N 4.648 125.926 121.223 0.092 0.000 2.565 47 L HA 0.413 4.787 4.340 0.056 0.000 0.261 47 L C -1.293 175.617 176.870 0.066 0.000 0.932 47 L CA 0.445 55.329 54.840 0.074 0.000 0.878 47 L CB 3.784 45.896 42.059 0.090 0.000 1.333 47 L HN 0.358 8.649 8.230 0.101 0.000 0.409 48 N N 5.032 123.761 118.700 0.049 0.000 2.735 48 N HA -0.361 4.398 4.740 0.032 0.000 0.248 48 N C -0.019 175.514 175.510 0.039 0.000 1.083 48 N CA 0.945 54.018 53.050 0.039 0.000 0.703 48 N CB -0.808 37.701 38.487 0.037 0.000 1.005 48 N HN 0.970 9.376 8.380 0.043 0.000 0.550 49 G N -4.315 104.509 108.800 0.041 0.000 2.179 49 G HA2 -0.452 3.616 3.960 0.039 0.000 0.257 49 G HA3 -0.452 3.527 3.960 0.033 0.000 0.257 49 G C -1.285 173.643 174.900 0.048 0.000 1.010 49 G CA 0.648 45.771 45.100 0.040 0.000 0.736 49 G HN -0.058 8.317 8.290 0.042 -0.060 0.513 50 L N -3.033 118.227 121.223 0.061 0.000 2.323 50 L HA 0.344 4.723 4.340 0.065 0.000 0.265 50 L C -1.591 175.339 176.870 0.099 0.000 1.012 50 L CA -1.675 53.210 54.840 0.074 0.000 0.820 50 L CB 2.329 44.432 42.059 0.073 0.000 1.334 50 L HN -0.580 7.576 8.230 0.065 0.113 0.427 51 R N 0.310 120.875 120.500 0.110 0.000 2.518 51 R HA 0.760 5.396 4.340 0.157 -0.202 0.296 51 R C -0.960 175.439 176.300 0.165 0.000 1.080 51 R CA -0.922 55.259 56.100 0.136 0.000 0.922 51 R CB 2.558 32.922 30.300 0.106 0.000 1.184 51 R HN 0.428 8.757 8.270 0.099 0.000 0.445 52 G N 2.590 111.523 108.800 0.222 0.000 2.695 52 G HA2 0.590 4.698 3.960 0.255 0.000 0.290 52 G HA3 0.590 4.782 3.960 0.236 -0.090 0.290 52 G C -1.956 173.144 174.900 0.333 0.000 1.410 52 G CA -0.283 44.974 45.100 0.262 0.000 0.844 52 G HN -0.396 8.046 8.290 0.254 0.000 0.478 53 W N -0.966 120.432 121.300 0.162 0.000 2.141 53 W HA 0.814 5.666 4.660 -0.034 -0.212 0.354 53 W C -2.426 174.231 176.519 0.230 0.000 1.297 53 W CA -2.073 55.321 57.345 0.081 0.000 1.380 53 W CB 2.405 31.885 29.460 0.033 0.000 1.168 53 W HN -0.070 8.450 8.180 0.567 0.000 0.639 54 F N -7.790 112.048 119.950 -0.187 0.000 2.746 54 F HA 0.439 4.114 4.527 -1.420 0.000 0.311 54 F C -2.979 172.632 175.800 -0.316 0.000 1.135 54 F CA -2.298 55.324 58.000 -0.629 0.000 0.954 54 F CB 0.363 39.264 39.000 -0.164 0.000 1.276 54 F HN 0.065 8.318 8.300 -0.078 0.000 0.440 55 P HA 0.300 4.904 4.420 0.006 -0.180 0.269 55 P C 0.092 177.454 177.300 0.104 0.000 1.252 55 P CA -0.607 62.469 63.100 -0.041 0.000 0.780 55 P CB -0.553 31.098 31.700 -0.082 0.000 0.829 56 A N 6.037 128.727 122.820 -0.217 0.000 1.948 56 A HA -0.368 3.995 4.320 0.072 0.000 0.220 56 A C 1.769 179.246 177.584 -0.178 0.000 1.177 56 A CA 3.247 55.052 52.037 -0.387 0.000 0.636 56 A CB -0.345 17.694 19.000 -1.602 0.000 0.815 56 A HN 0.222 8.121 8.150 -0.418 0.000 0.449 57 K N -2.950 117.352 120.400 -0.162 0.000 2.113 57 K HA -0.302 3.924 4.320 -0.157 0.000 0.208 57 K C 1.415 177.986 176.600 -0.049 0.000 1.047 57 K CA 2.444 58.663 56.287 -0.113 0.000 0.928 57 K CB -0.965 31.467 32.500 -0.113 0.000 0.716 57 K HN -0.153 7.955 8.250 -0.208 0.017 0.446 58 F N -2.531 117.346 119.950 -0.122 0.000 2.269 58 F HA -0.226 4.266 4.527 -0.058 0.000 0.301 58 F C -0.322 175.428 175.800 -0.085 0.000 1.082 58 F CA 2.184 60.134 58.000 -0.083 0.000 1.360 58 F CB 0.401 39.324 39.000 -0.128 0.000 1.041 58 F HN -0.371 8.017 8.300 0.353 0.124 0.512 59 V N -7.914 112.020 119.914 0.034 0.000 3.229 59 V HA 0.451 4.572 4.120 -0.108 -0.066 0.310 59 V C -1.851 174.241 176.094 -0.003 0.000 1.206 59 V CA -3.579 58.672 62.300 -0.082 0.000 1.051 59 V CB 3.122 34.786 31.823 -0.265 0.000 1.183 59 V HN -0.535 7.541 8.190 0.081 0.163 0.466 60 E N -1.221 118.987 120.200 0.012 0.000 2.293 60 E HA 0.322 4.716 4.350 0.074 0.000 0.270 60 E C -0.941 175.729 176.600 0.117 0.000 0.879 60 E CA -2.943 53.492 56.400 0.060 0.000 0.756 60 E CB 3.620 33.330 29.700 0.016 0.000 1.208 60 E HN 0.197 8.424 8.360 -0.035 0.112 0.428 61 V N 2.983 123.001 119.914 0.174 0.000 3.003 61 V HA -0.136 4.086 4.120 0.171 0.000 0.305 61 V C -0.452 175.683 176.094 0.068 0.000 1.078 61 V CA 0.915 63.309 62.300 0.158 0.000 1.083 61 V CB 0.469 32.405 31.823 0.188 0.000 1.039 61 V HN 0.242 8.536 8.190 0.174 0.000 0.481 62 L N 3.306 124.549 121.223 0.034 0.000 2.482 62 L HA 0.269 4.618 4.340 0.016 0.000 0.269 62 L C -1.211 175.659 176.870 -0.001 0.000 0.967 62 L CA -0.600 54.248 54.840 0.013 0.000 0.851 62 L CB 1.417 43.479 42.059 0.005 0.000 1.242 62 L HN -0.087 8.158 8.230 0.025 0.000 0.404 63 D N 4.719 125.119 120.400 0.000 0.000 2.483 63 D HA 0.244 4.876 4.640 -0.013 0.000 0.281 63 D C -0.653 175.643 176.300 -0.006 0.000 1.174 63 D CA -0.555 53.441 54.000 -0.007 0.000 0.938 63 D CB 0.283 41.080 40.800 -0.005 0.000 1.002 63 D HN 0.259 8.633 8.370 0.006 0.000 0.501 64 E N 0.269 120.465 120.200 -0.007 0.000 2.232 64 E HA 0.235 4.581 4.350 -0.008 0.000 0.265 64 E C -0.770 175.825 176.600 -0.008 0.000 1.001 64 E CA -0.789 55.607 56.400 -0.007 0.000 0.870 64 E CB 0.882 30.579 29.700 -0.006 0.000 1.175 64 E HN -0.147 8.208 8.360 -0.008 0.000 0.407 65 R N 1.090 121.583 120.500 -0.011 0.000 2.473 65 R HA 0.251 4.588 4.340 -0.006 0.000 0.303 65 R C -0.619 175.672 176.300 -0.015 0.000 1.002 65 R CA -0.266 55.827 56.100 -0.011 0.000 0.884 65 R CB 0.934 31.224 30.300 -0.016 0.000 1.173 65 R HN 0.168 8.431 8.270 -0.013 0.000 0.464 66 S N 1.512 117.210 115.700 -0.004 0.000 2.739 66 S HA 0.165 4.625 4.470 -0.017 0.000 0.306 66 S C -0.754 173.856 174.600 0.017 0.000 1.115 66 S CA -0.403 57.797 58.200 -0.000 0.000 0.985 66 S CB 1.652 64.860 63.200 0.013 0.000 1.133 66 S HN 0.098 8.411 8.310 0.004 0.000 0.541 67 K N -1.694 118.725 120.400 0.032 0.000 3.415 67 K HA -0.344 4.044 4.320 0.113 0.000 0.271 67 K C -1.508 175.138 176.600 0.076 0.000 0.876 67 K CA 0.961 57.330 56.287 0.136 0.000 0.670 67 K CB -2.007 30.646 32.500 0.254 0.000 1.510 67 K HN 0.293 8.555 8.250 0.019 0.000 0.455 68 E N -1.746 118.349 120.200 -0.175 0.000 2.129 68 E HA -0.035 4.307 4.350 -0.013 0.000 0.283 68 E C -1.425 174.953 176.600 -0.369 0.000 1.080 68 E CA 0.025 56.330 56.400 -0.158 0.000 0.867 68 E CB -0.170 29.449 29.700 -0.135 0.000 1.056 68 E HN -0.257 7.980 8.360 -0.213 -0.005 0.404 69 Y N 4.420 124.718 120.300 -0.003 0.000 3.012 69 Y HA -0.030 4.519 4.550 -0.002 0.000 0.236 69 Y C 1.480 177.379 175.900 -0.002 0.000 1.017 69 Y CA 0.569 58.667 58.100 -0.002 0.000 1.364 69 Y CB 0.826 39.285 38.460 -0.002 0.000 1.491 69 Y HN 0.108 8.495 8.280 0.180 0.000 0.435 70 S N -0.186 115.619 115.700 0.175 0.000 2.413 70 S HA -0.256 4.265 4.470 0.085 0.000 0.237 70 S C 0.432 175.065 174.600 0.054 0.000 1.044 70 S CA 2.486 60.740 58.200 0.090 0.000 1.024 70 S CB 0.239 63.478 63.200 0.065 0.000 0.829 70 S HN 0.154 8.594 8.310 0.216 0.000 0.475 71 I N -4.319 116.273 120.570 0.038 0.000 2.441 71 I HA 0.210 4.389 4.170 0.014 0.000 0.295 71 I C -2.073 174.040 176.117 -0.006 0.000 0.994 71 I CA -0.819 60.488 61.300 0.012 0.000 1.144 71 I CB 1.070 39.071 38.000 0.003 0.000 1.314 71 I HN -0.807 7.402 8.210 0.044 0.027 0.445 72 A N 5.424 128.240 122.820 -0.006 0.000 2.567 72 A HA 0.321 4.623 4.320 -0.029 0.000 0.291 72 A C -1.286 176.292 177.584 -0.010 0.000 1.048 72 A CA -0.310 51.717 52.037 -0.017 0.000 0.661 72 A CB 1.394 20.384 19.000 -0.016 0.000 1.288 72 A HN 0.027 8.177 8.150 -0.000 0.000 0.424 73 S N 1.225 116.917 115.700 -0.013 0.000 2.651 73 S HA 0.348 4.814 4.470 -0.006 0.000 0.291 73 S C -0.064 174.532 174.600 -0.006 0.000 1.141 73 S CA -0.038 58.157 58.200 -0.009 0.000 1.027 73 S CB 0.678 63.871 63.200 -0.011 0.000 1.043 73 S HN 0.211 8.509 8.310 -0.020 0.000 0.530 74 G N 1.497 110.296 108.800 -0.003 0.000 2.861 74 G HA2 0.224 4.183 3.960 -0.002 0.000 0.160 74 G HA3 0.224 4.184 3.960 0.001 0.000 0.160 74 G C -2.568 172.332 174.900 -0.001 0.000 1.570 74 G CA 0.570 45.670 45.100 -0.001 0.000 0.925 74 G HN 0.224 8.512 8.290 -0.003 0.000 0.754 75 P HA 0.174 4.594 4.420 -0.000 0.000 0.264 75 P C -1.412 175.887 177.300 -0.001 0.000 1.537 75 P CA -0.007 63.093 63.100 -0.000 0.000 1.189 75 P CB -0.766 30.934 31.700 0.000 0.000 1.687 76 S N 5.085 120.784 115.700 -0.002 0.000 2.448 76 S HA 0.100 4.569 4.470 -0.002 0.000 0.320 76 S C -0.025 174.574 174.600 -0.002 0.000 1.071 76 S CA -0.939 57.260 58.200 -0.003 0.000 1.113 76 S CB 0.525 63.723 63.200 -0.004 0.000 0.972 76 S HN -0.319 7.990 8.310 -0.002 0.000 0.465 77 S N 2.864 118.563 115.700 -0.002 0.000 3.549 77 S HA -0.296 4.173 4.470 -0.001 0.000 0.366 77 S C 0.066 174.666 174.600 -0.001 0.000 1.012 77 S CA 0.253 58.453 58.200 -0.001 0.000 1.141 77 S CB -0.355 62.844 63.200 -0.002 0.000 0.910 77 S HN 0.442 8.751 8.310 -0.002 0.000 0.471 78 G N 0.000 108.799 108.800 -0.001 0.000 5.446 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 78 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 78 G HN 0.000 8.281 8.290 -0.001 0.009 0.925