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 1wif_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSKN EKEQLSKAKA SVSSLNKVIQ TKLTVGNLGL GLVVIQNGPY DATA SEQUENCE LQISHLINKG AAASDGILQP GDVLISVGHA NVLGYTLREF LKLLQNITIG DATA SEQUENCE TVLQIKAYRG FLEIPQEWQD SGPSSG 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 3.945 3.960 -0.025 0.000 0.244 1 G C 0.000 174.884 174.900 -0.026 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.023 0.000 0.502 2 S N -0.301 115.380 115.700 -0.032 0.000 2.671 2 S HA 0.475 4.928 4.470 -0.030 0.000 0.277 2 S C -1.460 173.119 174.600 -0.035 0.000 1.165 2 S CA -0.064 58.114 58.200 -0.036 0.000 0.822 2 S CB 1.583 64.752 63.200 -0.052 0.000 1.150 2 S HN 0.029 8.320 8.310 -0.032 0.000 0.479 3 S N 0.670 116.349 115.700 -0.035 0.000 2.638 3 S HA 0.428 4.880 4.470 -0.029 0.000 0.302 3 S C -0.951 173.626 174.600 -0.037 0.000 1.096 3 S CA 0.255 58.437 58.200 -0.030 0.000 0.953 3 S CB 1.698 64.886 63.200 -0.019 0.000 1.107 3 S HN 0.218 8.507 8.310 -0.035 0.000 0.503 4 G N 1.898 110.679 108.800 -0.031 0.000 2.029 4 G HA2 0.097 4.039 3.960 -0.031 0.000 0.293 4 G HA3 0.097 4.029 3.960 -0.047 0.000 0.293 4 G C -2.053 172.835 174.900 -0.020 0.000 1.362 4 G CA 0.958 46.038 45.100 -0.033 0.000 1.226 4 G HN 0.166 8.441 8.290 -0.025 0.000 0.599 5 S N 2.181 117.875 115.700 -0.010 0.000 2.705 5 S HA 0.262 4.730 4.470 -0.004 0.000 0.280 5 S C -0.658 173.945 174.600 0.005 0.000 1.174 5 S CA -0.065 58.133 58.200 -0.003 0.000 0.823 5 S CB 1.862 65.060 63.200 -0.003 0.000 1.162 5 S HN -0.020 8.285 8.310 -0.008 0.000 0.487 6 S N 0.478 116.182 115.700 0.007 0.000 2.751 6 S HA 0.322 4.801 4.470 0.015 0.000 0.310 6 S C 0.241 174.847 174.600 0.010 0.000 1.128 6 S CA -0.541 57.667 58.200 0.012 0.000 0.931 6 S CB 1.436 64.644 63.200 0.015 0.000 1.177 6 S HN 0.051 8.364 8.310 0.005 0.000 0.530 7 G N 0.146 108.953 108.800 0.012 0.000 2.418 7 G HA2 -0.038 3.928 3.960 0.010 0.000 0.276 7 G HA3 -0.038 3.988 3.960 0.011 -0.059 0.276 7 G C -1.609 173.296 174.900 0.008 0.000 1.442 7 G CA -0.369 44.737 45.100 0.010 0.000 1.066 7 G HN -0.109 8.190 8.290 0.015 0.000 0.553 8 S N 0.250 115.954 115.700 0.008 0.000 3.267 8 S HA -0.406 4.067 4.470 0.006 0.000 0.389 8 S C -0.891 173.712 174.600 0.005 0.000 0.863 8 S CA 0.733 58.937 58.200 0.006 0.000 1.354 8 S CB -0.834 62.370 63.200 0.007 0.000 1.008 8 S HN 0.210 8.524 8.310 0.008 0.000 0.602 9 K N 3.017 123.420 120.400 0.004 0.000 2.399 9 K HA 0.190 4.512 4.320 0.003 0.000 0.260 9 K C -1.470 175.132 176.600 0.003 0.000 1.049 9 K CA -1.277 55.012 56.287 0.003 0.000 0.890 9 K CB 2.344 34.846 32.500 0.003 0.000 1.430 9 K HN 0.028 8.281 8.250 0.005 0.000 0.459 10 N N 0.857 119.558 118.700 0.002 0.000 2.451 10 N HA 0.087 4.828 4.740 0.002 0.000 0.264 10 N C -1.101 174.410 175.510 0.001 0.000 1.167 10 N CA 0.155 53.206 53.050 0.002 0.000 0.898 10 N CB 0.185 38.673 38.487 0.001 0.000 1.176 10 N HN 0.217 8.598 8.380 0.002 0.000 0.507 11 E N -0.975 119.226 120.200 0.002 0.000 2.435 11 E HA 0.141 4.492 4.350 0.001 0.000 0.272 11 E C -1.541 175.060 176.600 0.002 0.000 1.031 11 E CA -1.417 54.984 56.400 0.002 0.000 0.872 11 E CB 2.805 32.506 29.700 0.001 0.000 1.588 11 E HN -0.540 7.731 8.360 0.002 0.091 0.460 12 K N 0.739 121.141 120.400 0.002 0.000 2.046 12 K HA -0.192 4.130 4.320 0.003 0.000 0.248 12 K C -0.487 176.115 176.600 0.004 0.000 1.123 12 K CA 1.321 57.609 56.287 0.003 0.000 1.145 12 K CB -1.096 31.406 32.500 0.003 0.000 1.028 12 K HN 0.362 8.613 8.250 0.002 0.000 0.354 13 E N 1.912 122.115 120.200 0.004 0.000 2.433 13 E HA 0.237 4.590 4.350 0.005 0.000 0.264 13 E C -1.720 174.884 176.600 0.006 0.000 0.960 13 E CA -0.994 55.409 56.400 0.005 0.000 0.866 13 E CB 3.033 32.736 29.700 0.005 0.000 1.615 13 E HN -0.282 8.070 8.360 0.004 0.011 0.442 14 Q N 0.367 120.171 119.800 0.007 0.000 2.356 14 Q HA 0.476 4.820 4.340 0.007 0.000 0.270 14 Q C -1.066 174.938 176.000 0.008 0.000 1.058 14 Q CA -1.106 54.701 55.803 0.008 0.000 0.802 14 Q CB 1.508 30.252 28.738 0.009 0.000 1.303 14 Q HN 0.218 8.492 8.270 0.008 0.000 0.444 15 L N -0.470 120.757 121.223 0.007 0.000 2.445 15 L HA 0.486 4.831 4.340 0.009 0.000 0.262 15 L C -0.758 176.116 176.870 0.007 0.000 0.974 15 L CA 0.195 55.039 54.840 0.008 0.000 0.822 15 L CB 0.577 42.640 42.059 0.007 0.000 1.339 15 L HN 0.216 8.450 8.230 0.007 0.000 0.409 16 S N 1.371 117.076 115.700 0.008 0.000 2.643 16 S HA 0.129 4.603 4.470 0.006 0.000 0.266 16 S C -1.533 173.071 174.600 0.007 0.000 1.130 16 S CA -0.621 57.584 58.200 0.007 0.000 0.817 16 S CB 1.160 64.364 63.200 0.007 0.000 1.107 16 S HN -0.099 8.216 8.310 0.009 0.000 0.471 17 K N -0.174 120.230 120.400 0.006 0.000 2.166 17 K HA 0.271 4.595 4.320 0.007 0.000 0.245 17 K C -1.006 175.597 176.600 0.006 0.000 0.967 17 K CA -0.092 56.199 56.287 0.006 0.000 0.863 17 K CB 0.916 33.419 32.500 0.004 0.000 1.107 17 K HN 0.129 8.383 8.250 0.006 0.000 0.436 18 A N 2.266 125.090 122.820 0.006 0.000 3.165 18 A HA 0.141 4.465 4.320 0.005 0.000 0.212 18 A C -0.753 176.834 177.584 0.005 0.000 0.935 18 A CA -0.129 51.912 52.037 0.006 0.000 1.100 18 A CB 0.250 19.256 19.000 0.009 0.000 1.260 18 A HN 0.372 8.526 8.150 0.006 0.000 0.532 19 K N -0.072 120.330 120.400 0.003 0.000 2.127 19 K HA 0.757 5.078 4.320 0.001 0.000 0.240 19 K C -0.437 176.163 176.600 -0.001 0.000 1.024 19 K CA 0.116 56.404 56.287 0.001 0.000 0.918 19 K CB 1.991 34.491 32.500 0.000 0.000 1.108 19 K HN 0.219 8.471 8.250 0.003 0.000 0.485 20 A N -0.105 122.714 122.820 -0.003 0.000 2.540 20 A HA 0.203 4.520 4.320 -0.004 0.000 0.291 20 A C -1.275 176.304 177.584 -0.007 0.000 1.083 20 A CA -0.295 51.739 52.037 -0.004 0.000 0.650 20 A CB 0.832 19.830 19.000 -0.004 0.000 1.292 20 A HN -0.066 8.081 8.150 -0.004 0.000 0.435 21 S N 0.698 116.393 115.700 -0.008 0.000 2.525 21 S HA 0.239 4.702 4.470 -0.011 0.000 0.242 21 S C -0.551 174.042 174.600 -0.012 0.000 1.164 21 S CA 0.041 58.235 58.200 -0.010 0.000 1.154 21 S CB 0.143 63.338 63.200 -0.009 0.000 0.875 21 S HN 0.143 8.449 8.310 -0.007 0.000 0.482 22 V N 0.556 120.462 119.914 -0.014 0.000 2.732 22 V HA 0.162 4.272 4.120 -0.016 0.000 0.310 22 V C -0.377 175.703 176.094 -0.022 0.000 1.053 22 V CA -0.206 62.084 62.300 -0.016 0.000 0.957 22 V CB 1.150 32.965 31.823 -0.014 0.000 1.018 22 V HN -0.379 7.738 8.190 -0.012 0.066 0.452 23 S N 1.021 116.705 115.700 -0.026 0.000 4.504 23 S HA -0.016 4.430 4.470 -0.039 0.000 0.056 23 S C -0.947 173.631 174.600 -0.038 0.000 0.859 23 S CA 0.627 58.805 58.200 -0.036 0.000 0.883 23 S CB -0.335 62.842 63.200 -0.038 0.000 0.592 23 S HN 0.211 8.507 8.310 -0.024 0.000 0.782 24 S N 1.867 117.548 115.700 -0.032 0.000 2.740 24 S HA 0.277 4.725 4.470 -0.037 0.000 0.244 24 S C -1.312 173.270 174.600 -0.029 0.000 1.101 24 S CA 0.236 58.417 58.200 -0.031 0.000 1.123 24 S CB 0.303 63.488 63.200 -0.025 0.000 1.012 24 S HN -0.243 8.050 8.310 -0.027 0.000 0.491 25 L N 1.452 122.655 121.223 -0.034 0.000 2.541 25 L HA 0.149 4.473 4.340 -0.026 0.000 0.266 25 L C -1.592 175.256 176.870 -0.036 0.000 0.966 25 L CA 0.373 55.196 54.840 -0.029 0.000 0.871 25 L CB 1.203 43.250 42.059 -0.020 0.000 1.232 25 L HN -0.360 7.846 8.230 -0.040 0.000 0.408 26 N N 3.456 122.133 118.700 -0.038 0.000 2.531 26 N HA 0.128 4.837 4.740 -0.051 0.000 0.268 26 N C -0.885 174.608 175.510 -0.028 0.000 1.023 26 N CA -0.573 52.448 53.050 -0.049 0.000 0.896 26 N CB 0.502 38.944 38.487 -0.075 0.000 1.233 26 N HN 0.038 8.398 8.380 -0.033 0.000 0.512 27 K N 3.875 124.269 120.400 -0.009 0.000 2.378 27 K HA 0.278 4.603 4.320 0.009 0.000 0.252 27 K C -1.535 175.096 176.600 0.051 0.000 0.931 27 K CA -0.402 55.893 56.287 0.014 0.000 0.794 27 K CB 2.034 34.542 32.500 0.013 0.000 1.181 27 K HN 0.292 8.538 8.250 -0.007 0.000 0.425 28 V N 3.693 123.650 119.914 0.071 0.000 2.483 28 V HA 0.105 4.353 4.120 0.213 0.000 0.295 28 V C -0.496 175.644 176.094 0.078 0.000 1.035 28 V CA -0.819 61.564 62.300 0.139 0.000 0.896 28 V CB 1.561 33.495 31.823 0.185 0.000 0.986 28 V HN 0.224 8.443 8.190 0.048 0.000 0.447 29 I N 6.276 126.884 120.570 0.064 0.000 2.353 29 I HA 0.224 4.404 4.170 0.017 0.000 0.293 29 I C -1.792 174.318 176.117 -0.012 0.000 0.992 29 I CA -1.392 59.918 61.300 0.017 0.000 1.268 29 I CB 0.352 38.355 38.000 0.005 0.000 1.387 29 I HN 0.623 8.889 8.210 0.095 0.000 0.478 30 Q N 4.521 124.313 119.800 -0.012 0.000 2.296 30 Q HA 0.803 5.372 4.340 -0.039 -0.253 0.254 30 Q C -1.273 174.716 176.000 -0.017 0.000 0.936 30 Q CA -1.568 54.221 55.803 -0.024 0.000 0.834 30 Q CB 3.015 31.741 28.738 -0.020 0.000 1.340 30 Q HN 0.352 8.619 8.270 -0.005 0.000 0.428 31 T N 3.898 118.440 114.554 -0.020 0.000 2.883 31 T HA 0.272 4.616 4.350 -0.010 0.000 0.301 31 T C -2.037 172.656 174.700 -0.011 0.000 1.158 31 T CA -1.509 60.583 62.100 -0.013 0.000 1.007 31 T CB 1.923 70.784 68.868 -0.012 0.000 1.186 31 T HN -0.055 8.169 8.240 -0.026 0.000 0.499 32 K N 4.868 125.263 120.400 -0.007 0.000 2.253 32 K HA 0.588 5.128 4.320 -0.004 -0.222 0.277 32 K C -0.218 176.380 176.600 -0.004 0.000 1.053 32 K CA -0.740 55.544 56.287 -0.004 0.000 0.892 32 K CB 0.394 32.893 32.500 -0.002 0.000 1.102 32 K HN 0.182 8.429 8.250 -0.006 0.000 0.469 33 L N 5.261 126.482 121.223 -0.004 0.000 2.307 33 L HA 0.283 4.620 4.340 -0.005 0.000 0.282 33 L C 0.603 177.470 176.870 -0.004 0.000 1.051 33 L CA -0.743 54.095 54.840 -0.004 0.000 0.804 33 L CB 1.199 43.257 42.059 -0.001 0.000 1.197 33 L HN -0.097 8.131 8.230 -0.003 0.000 0.431 34 T N 5.382 119.933 114.554 -0.005 0.000 2.992 34 T HA -0.050 4.297 4.350 -0.005 0.000 0.299 34 T C -0.338 174.358 174.700 -0.006 0.000 1.027 34 T CA -0.294 61.803 62.100 -0.005 0.000 1.001 34 T CB -0.440 68.426 68.868 -0.005 0.000 1.005 34 T HN 0.141 8.378 8.240 -0.005 0.000 0.599 35 V N 6.808 126.717 119.914 -0.009 0.000 2.621 35 V HA -0.311 3.802 4.120 -0.012 0.000 0.300 35 V C 0.854 176.943 176.094 -0.009 0.000 1.031 35 V CA 1.021 63.315 62.300 -0.011 0.000 1.210 35 V CB 0.464 32.277 31.823 -0.016 0.000 0.864 35 V HN -0.047 8.138 8.190 -0.009 0.000 0.477 36 G N 6.570 115.366 108.800 -0.007 0.000 2.557 36 G HA2 0.019 3.977 3.960 -0.004 0.000 0.292 36 G HA3 0.019 3.978 3.960 -0.002 0.000 0.292 36 G C 0.482 175.378 174.900 -0.005 0.000 1.237 36 G CA -1.205 43.892 45.100 -0.004 0.000 0.978 36 G HN 0.162 8.448 8.290 -0.007 0.000 0.498 37 N N -0.764 117.934 118.700 -0.003 0.000 2.132 37 N HA -0.295 4.442 4.740 -0.005 0.000 0.191 37 N C 0.419 175.926 175.510 -0.004 0.000 1.015 37 N CA 2.516 55.564 53.050 -0.003 0.000 0.864 37 N CB -0.127 38.359 38.487 -0.001 0.000 1.006 37 N HN 0.423 8.802 8.380 -0.002 0.000 0.430 38 L N -5.710 115.512 121.223 -0.002 0.000 2.585 38 L HA 0.155 4.493 4.340 -0.004 0.000 0.226 38 L C -0.235 176.631 176.870 -0.007 0.000 1.113 38 L CA -0.606 54.232 54.840 -0.002 0.000 0.876 38 L CB 0.220 42.282 42.059 0.005 0.000 1.072 38 L HN -0.546 7.668 8.230 -0.000 0.016 0.468 39 G N -1.777 107.018 108.800 -0.009 0.000 2.825 39 G HA2 -0.255 3.793 3.960 -0.016 0.000 0.686 39 G HA3 -0.255 3.690 3.960 -0.025 0.000 0.686 39 G C -0.993 173.900 174.900 -0.012 0.000 1.362 39 G CA -0.737 44.353 45.100 -0.016 0.000 0.975 39 G HN -0.591 7.482 8.290 -0.006 0.214 0.594 40 L N -2.444 118.772 121.223 -0.012 0.000 2.825 40 L HA -0.158 4.188 4.340 0.010 0.000 0.278 40 L C -0.166 176.706 176.870 0.005 0.000 1.125 40 L CA 0.551 55.392 54.840 0.002 0.000 1.023 40 L CB -0.764 41.298 42.059 0.005 0.000 1.377 40 L HN 0.103 8.323 8.230 -0.016 0.000 0.471 41 G N 0.962 109.779 108.800 0.027 0.000 3.518 41 G HA2 0.145 4.113 3.960 0.013 0.000 0.273 41 G HA3 0.145 4.130 3.960 0.042 0.000 0.273 41 G C -1.037 173.919 174.900 0.093 0.000 1.199 41 G CA -1.115 44.010 45.100 0.041 0.000 0.899 41 G HN -0.285 8.025 8.290 0.033 0.000 0.533 42 L N -2.627 118.659 121.223 0.104 0.000 2.742 42 L HA -0.377 4.188 4.340 0.151 -0.134 0.297 42 L C 0.398 177.379 176.870 0.184 0.000 1.238 42 L CA 0.370 55.298 54.840 0.146 0.000 0.895 42 L CB -0.500 41.637 42.059 0.130 0.000 1.166 42 L HN -0.833 7.343 8.230 0.075 0.099 0.494 43 V N 4.702 124.768 119.914 0.253 0.000 2.055 43 V HA -0.117 4.077 4.120 0.122 0.000 0.248 43 V C -0.711 175.433 176.094 0.084 0.000 1.476 43 V CA 0.315 62.711 62.300 0.159 0.000 1.417 43 V CB -1.834 30.036 31.823 0.078 0.000 1.465 43 V HN 0.602 8.949 8.190 0.423 0.098 0.502 44 V N 7.085 127.052 119.914 0.089 0.000 2.953 44 V HA -0.041 4.129 4.120 -0.078 -0.097 0.304 44 V C -0.911 175.162 176.094 -0.036 0.000 1.073 44 V CA -0.690 61.608 62.300 -0.003 0.000 1.064 44 V CB 1.783 33.616 31.823 0.017 0.000 1.047 44 V HN -0.305 7.929 8.190 0.156 0.050 0.478 45 I N 1.906 122.393 120.570 -0.138 0.000 3.237 45 I HA 0.456 4.629 4.170 0.005 0.000 0.308 45 I C -1.552 174.531 176.117 -0.057 0.000 1.093 45 I CA -2.416 58.828 61.300 -0.094 0.000 1.001 45 I CB 3.040 40.893 38.000 -0.246 0.000 1.245 45 I HN -0.016 8.075 8.210 -0.199 0.000 0.485 46 Q N 0.561 120.367 119.800 0.009 0.000 2.509 46 Q HA 0.112 4.438 4.340 -0.024 0.000 0.230 46 Q C -1.404 174.601 176.000 0.008 0.000 1.089 46 Q CA -0.728 55.078 55.803 0.005 0.000 0.901 46 Q CB -0.403 28.354 28.738 0.031 0.000 1.208 46 Q HN 0.140 8.449 8.270 0.066 0.000 0.529 47 N N 5.790 124.474 118.700 -0.026 0.000 2.626 47 N HA 0.145 4.899 4.740 0.023 0.000 0.242 47 N C -1.075 174.422 175.510 -0.021 0.000 1.005 47 N CA -0.834 52.213 53.050 -0.006 0.000 0.905 47 N CB 0.842 39.318 38.487 -0.017 0.000 1.128 47 N HN -0.225 8.123 8.380 -0.052 0.000 0.512 48 G N 6.747 115.521 108.800 -0.044 0.000 2.681 48 G HA2 -0.297 3.604 3.960 -0.099 0.000 0.220 48 G HA3 -0.297 3.595 3.960 -0.114 0.000 0.220 48 G C -2.459 172.293 174.900 -0.247 0.000 1.353 48 G CA -0.486 44.540 45.100 -0.123 0.000 0.872 48 G HN -0.231 8.046 8.290 -0.022 0.000 0.557 49 P HA -0.049 4.184 4.420 -0.311 0.000 0.239 49 P C -1.647 175.297 177.300 -0.594 0.000 1.184 49 P CA 1.241 63.988 63.100 -0.588 0.000 0.760 49 P CB 0.047 31.286 31.700 -0.767 0.000 0.884 50 Y N -3.757 116.495 120.300 -0.081 0.000 2.524 50 Y HA 0.339 4.987 4.550 -0.133 -0.178 0.344 50 Y C -0.205 175.596 175.900 -0.166 0.000 1.012 50 Y CA -2.858 55.154 58.100 -0.146 0.000 1.068 50 Y CB 2.260 40.584 38.460 -0.227 0.000 1.249 50 Y HN -0.928 6.964 8.280 -0.492 0.093 0.468 51 L N 1.665 122.834 121.223 -0.090 0.000 2.295 51 L HA 0.091 4.331 4.340 -0.167 0.000 0.288 51 L C -0.442 176.283 176.870 -0.241 0.000 1.079 51 L CA -1.285 53.412 54.840 -0.238 0.000 0.830 51 L CB -2.024 39.709 42.059 -0.543 0.000 1.200 51 L HN 0.436 8.609 8.230 -0.095 0.000 0.438 52 Q N 3.109 122.808 119.800 -0.167 0.000 2.331 52 Q HA 0.404 4.912 4.340 -0.152 -0.259 0.257 52 Q C 0.254 176.139 176.000 -0.192 0.000 0.957 52 Q CA -1.625 54.085 55.803 -0.155 0.000 0.923 52 Q CB 1.269 29.944 28.738 -0.104 0.000 1.212 52 Q HN 0.036 8.224 8.270 -0.137 0.000 0.443 53 I N 5.854 126.321 120.570 -0.172 0.000 2.775 53 I HA -0.303 3.792 4.170 -0.124 0.000 0.290 53 I C -0.650 175.366 176.117 -0.170 0.000 1.203 53 I CA 2.051 63.268 61.300 -0.138 0.000 1.433 53 I CB -0.226 37.720 38.000 -0.090 0.000 1.354 53 I HN -0.066 8.045 8.210 -0.166 0.000 0.579 54 S N 4.722 120.314 115.700 -0.180 0.000 2.564 54 S HA -0.092 4.203 4.470 -0.290 0.000 0.231 54 S C -0.744 173.839 174.600 -0.028 0.000 1.067 54 S CA -0.177 57.870 58.200 -0.256 0.000 0.908 54 S CB 1.717 64.563 63.200 -0.589 0.000 0.809 54 S HN 0.077 8.315 8.310 -0.121 0.000 0.491 55 H N -1.102 117.916 119.070 -0.087 0.000 3.068 55 H HA 0.135 4.680 4.556 -0.019 0.000 0.342 55 H C -2.418 172.908 175.328 -0.003 0.000 1.284 55 H CA -0.645 55.390 56.048 -0.023 0.000 1.181 55 H CB 2.974 32.745 29.762 0.014 0.000 1.898 55 H HN -0.711 7.609 8.280 0.066 0.000 0.540 56 L N 2.588 123.440 121.223 -0.618 0.000 2.317 56 L HA 0.226 4.524 4.340 -0.070 0.000 0.281 56 L C -1.068 175.538 176.870 -0.440 0.000 1.024 56 L CA -1.329 53.306 54.840 -0.342 0.000 0.810 56 L CB 2.253 44.183 42.059 -0.215 0.000 1.240 56 L HN 0.426 8.141 8.230 -0.859 0.000 0.427 57 I N 2.708 123.282 120.570 0.006 0.000 2.483 57 I HA -0.210 4.180 4.170 0.366 0.000 0.291 57 I C 0.537 176.673 176.117 0.032 0.000 1.112 57 I CA -1.196 60.187 61.300 0.137 0.000 1.350 57 I CB -1.204 36.872 38.000 0.126 0.000 1.419 57 I HN 0.230 8.472 8.210 0.053 0.000 0.523 58 N N 8.704 127.422 118.700 0.030 0.000 2.069 58 N HA -0.367 4.356 4.740 -0.028 0.000 0.196 58 N C 1.182 176.701 175.510 0.015 0.000 1.024 58 N CA 2.965 56.019 53.050 0.007 0.000 0.869 58 N CB 0.215 38.721 38.487 0.031 0.000 1.035 58 N HN 0.128 8.559 8.380 0.086 0.000 0.434 59 K N -2.133 118.286 120.400 0.033 0.000 3.165 59 K HA 0.006 4.336 4.320 0.017 0.000 0.270 59 K C -0.733 175.879 176.600 0.019 0.000 1.111 59 K CA -0.585 55.716 56.287 0.024 0.000 1.216 59 K CB -2.163 30.354 32.500 0.028 0.000 1.229 59 K HN -0.025 8.252 8.250 0.053 0.005 0.435 60 G N -2.784 106.024 108.800 0.012 0.000 3.086 60 G HA2 0.324 4.289 3.960 0.008 0.000 0.282 60 G HA3 0.324 4.325 3.960 0.012 -0.033 0.282 60 G C -1.853 173.047 174.900 -0.000 0.000 1.343 60 G CA -0.565 44.540 45.100 0.008 0.000 0.895 60 G HN -0.661 7.518 8.290 0.007 0.115 0.557 61 A N -0.539 122.280 122.820 -0.002 0.000 1.871 61 A HA -0.011 4.306 4.320 -0.005 0.000 0.211 61 A C 2.130 179.709 177.584 -0.009 0.000 1.207 61 A CA 2.007 54.041 52.037 -0.005 0.000 0.620 61 A CB 0.270 19.268 19.000 -0.004 0.000 0.860 61 A HN 0.120 8.271 8.150 0.001 0.000 0.450 62 A N -0.435 122.381 122.820 -0.007 0.000 1.892 62 A HA -0.237 4.076 4.320 -0.012 0.000 0.218 62 A C 2.222 179.788 177.584 -0.030 0.000 1.188 62 A CA 2.947 54.975 52.037 -0.014 0.000 0.631 62 A CB -1.072 17.925 19.000 -0.005 0.000 0.822 62 A HN 0.352 8.501 8.150 -0.001 0.000 0.447 63 A N -4.315 118.481 122.820 -0.040 0.000 2.076 63 A HA -0.217 4.053 4.320 -0.083 0.000 0.220 63 A C 0.742 178.303 177.584 -0.038 0.000 1.160 63 A CA 1.905 53.907 52.037 -0.059 0.000 0.653 63 A CB -0.713 18.248 19.000 -0.065 0.000 0.801 63 A HN 0.369 8.501 8.150 -0.030 0.000 0.455 64 S N -4.042 111.643 115.700 -0.024 0.000 2.556 64 S HA 0.007 4.466 4.470 -0.017 0.000 0.216 64 S C -1.342 173.249 174.600 -0.016 0.000 0.970 64 S CA 0.505 58.695 58.200 -0.017 0.000 0.912 64 S CB 0.818 64.012 63.200 -0.011 0.000 0.790 64 S HN -0.457 7.662 8.310 -0.021 0.178 0.504 65 D N 1.635 122.024 120.400 -0.019 0.000 2.454 65 D HA 0.160 4.793 4.640 -0.013 0.000 0.225 65 D C 0.145 176.434 176.300 -0.019 0.000 1.081 65 D CA -0.600 53.391 54.000 -0.016 0.000 0.864 65 D CB 1.604 42.396 40.800 -0.015 0.000 1.040 65 D HN -0.304 7.835 8.370 -0.023 0.217 0.517 66 G N 3.727 112.518 108.800 -0.015 0.000 2.586 66 G HA2 -0.193 3.756 3.960 -0.018 0.000 0.215 66 G HA3 -0.193 3.760 3.960 -0.012 0.000 0.215 66 G C 0.301 175.193 174.900 -0.013 0.000 1.128 66 G CA 1.352 46.443 45.100 -0.015 0.000 0.774 66 G HN 0.629 8.912 8.290 -0.013 0.000 0.543 67 I N -0.349 120.213 120.570 -0.013 0.000 2.206 67 I HA -0.232 3.933 4.170 -0.009 0.000 0.239 67 I C 0.129 176.236 176.117 -0.015 0.000 1.078 67 I CA 1.108 62.401 61.300 -0.011 0.000 1.367 67 I CB 0.399 38.393 38.000 -0.010 0.000 1.078 67 I HN -0.693 7.428 8.210 -0.013 0.080 0.413 68 L N -0.843 120.368 121.223 -0.020 0.000 2.367 68 L HA -0.081 4.243 4.340 -0.027 0.000 0.275 68 L C -1.350 175.502 176.870 -0.031 0.000 1.129 68 L CA -0.174 54.651 54.840 -0.026 0.000 0.839 68 L CB -0.253 41.790 42.059 -0.026 0.000 1.133 68 L HN -0.580 7.639 8.230 -0.019 0.000 0.453 69 Q N 0.508 120.289 119.800 -0.032 0.000 2.387 69 Q HA 0.379 4.694 4.340 -0.040 0.000 0.273 69 Q C -1.865 174.109 176.000 -0.044 0.000 1.089 69 Q CA -3.976 51.806 55.803 -0.035 0.000 0.824 69 Q CB 0.745 29.470 28.738 -0.023 0.000 1.367 69 Q HN -0.094 8.158 8.270 -0.031 0.000 0.443 70 P HA -0.110 4.272 4.420 -0.063 0.000 0.259 70 P C -1.177 176.086 177.300 -0.061 0.000 1.635 70 P CA 0.008 63.073 63.100 -0.058 0.000 1.199 70 P CB -1.575 30.093 31.700 -0.053 0.000 1.850 71 G N 3.126 111.886 108.800 -0.066 0.000 3.977 71 G HA2 -0.136 3.899 3.960 -0.089 0.000 0.224 71 G HA3 -0.136 3.799 3.960 -0.041 0.000 0.224 71 G C -1.693 173.183 174.900 -0.039 0.000 0.978 71 G CA 0.089 45.153 45.100 -0.060 0.000 1.222 71 G HN 0.039 8.263 8.290 -0.068 0.024 0.696 72 D N -1.472 118.892 120.400 -0.060 0.000 2.588 72 D HA 0.642 5.400 4.640 -0.008 -0.122 0.268 72 D C -1.771 174.465 176.300 -0.107 0.000 1.176 72 D CA -1.267 52.700 54.000 -0.056 0.000 1.080 72 D CB 3.988 44.745 40.800 -0.072 0.000 1.186 72 D HN -0.709 7.613 8.370 -0.081 0.000 0.619 73 V N -1.006 118.804 119.914 -0.173 0.000 2.443 73 V HA 0.204 4.333 4.120 -0.241 -0.154 0.272 73 V C -0.463 175.337 176.094 -0.490 0.000 1.002 73 V CA -0.840 61.281 62.300 -0.299 0.000 0.840 73 V CB 1.042 32.668 31.823 -0.329 0.000 1.042 73 V HN -0.261 7.919 8.190 -0.163 -0.088 0.446 74 L N 6.468 127.457 121.223 -0.391 0.000 2.506 74 L HA 0.038 4.367 4.340 -0.376 -0.215 0.281 74 L C 0.078 176.690 176.870 -0.430 0.000 1.228 74 L CA 1.529 56.141 54.840 -0.380 0.000 0.850 74 L CB 0.239 42.121 42.059 -0.295 0.000 1.110 74 L HN -0.274 7.753 8.230 -0.339 0.000 0.496 75 I N -0.791 119.530 120.570 -0.414 0.000 3.817 75 I HA 0.223 4.214 4.170 -0.297 0.000 0.322 75 I C -1.423 174.560 176.117 -0.225 0.000 1.512 75 I CA -0.155 60.934 61.300 -0.351 0.000 1.066 75 I CB 0.375 38.098 38.000 -0.462 0.000 1.336 75 I HN 0.835 8.821 8.210 -0.373 0.000 0.539 76 S N -1.854 113.730 115.700 -0.195 0.000 3.275 76 S HA -0.000 4.514 4.470 -0.167 -0.145 0.130 76 S C -1.342 173.189 174.600 -0.115 0.000 0.772 76 S CA 0.199 58.303 58.200 -0.160 0.000 0.791 76 S CB -0.364 62.737 63.200 -0.166 0.000 1.421 76 S HN -0.309 7.882 8.310 -0.197 0.000 0.596 77 V N 3.789 123.660 119.914 -0.070 0.000 2.353 77 V HA -0.132 4.113 4.120 -0.011 -0.130 0.264 77 V C 1.115 177.200 176.094 -0.015 0.000 1.049 77 V CA 0.061 62.362 62.300 0.001 0.000 0.896 77 V CB -0.232 31.685 31.823 0.157 0.000 1.025 77 V HN -0.318 7.821 8.190 -0.086 0.000 0.475 78 G N 10.624 119.421 108.800 -0.005 0.000 2.385 78 G HA2 -0.422 3.562 3.960 0.040 0.000 0.294 78 G HA3 -0.422 3.543 3.960 0.008 0.000 0.294 78 G C 0.073 175.017 174.900 0.072 0.000 1.070 78 G CA 0.145 45.260 45.100 0.024 0.000 1.172 78 G HN 0.217 8.502 8.290 -0.008 0.000 0.516 79 H N -4.517 114.522 119.070 -0.050 0.000 2.806 79 H HA -0.569 3.959 4.556 -0.048 0.000 0.303 79 H C -1.693 173.593 175.328 -0.069 0.000 1.089 79 H CA 1.856 57.874 56.048 -0.050 0.000 1.165 79 H CB -0.274 29.468 29.762 -0.035 0.000 1.350 79 H HN 0.293 8.596 8.280 0.037 0.000 0.373 80 A N -1.647 121.145 122.820 -0.047 0.000 2.431 80 A HA 0.128 4.394 4.320 -0.090 0.000 0.318 80 A C -1.639 175.793 177.584 -0.254 0.000 1.330 80 A CA -1.494 50.460 52.037 -0.138 0.000 0.804 80 A CB 0.781 19.684 19.000 -0.161 0.000 1.135 80 A HN -0.293 7.657 8.150 -0.056 0.166 0.483 81 N N 5.650 124.222 118.700 -0.213 0.000 2.309 81 N HA -0.244 4.392 4.740 -0.174 0.000 0.293 81 N C 0.403 175.715 175.510 -0.329 0.000 1.327 81 N CA 0.614 53.544 53.050 -0.200 0.000 1.054 81 N CB -0.564 37.863 38.487 -0.100 0.000 1.474 81 N HN 0.474 8.767 8.380 -0.144 0.000 0.486 82 V N 0.670 120.389 119.914 -0.326 0.000 3.623 82 V HA -0.044 3.657 4.120 -0.698 0.000 0.271 82 V C 1.281 177.348 176.094 -0.045 0.000 1.248 82 V CA 0.434 62.553 62.300 -0.301 0.000 1.156 82 V CB -0.600 31.157 31.823 -0.110 0.000 0.870 82 V HN 0.017 8.060 8.190 -0.243 0.002 0.453 83 L N 3.516 124.707 121.223 -0.052 0.000 1.991 83 L HA -0.332 3.985 4.340 -0.038 0.000 0.221 83 L C 0.982 177.960 176.870 0.179 0.000 1.079 83 L CA 3.217 58.076 54.840 0.031 0.000 0.778 83 L CB -0.192 41.881 42.059 0.024 0.000 0.893 83 L HN -0.750 7.428 8.230 -0.103 -0.010 0.437 84 G N -7.753 101.150 108.800 0.173 0.000 3.702 84 G HA2 0.003 4.245 3.960 0.099 0.000 0.288 84 G HA3 0.003 4.041 3.960 0.130 0.000 0.288 84 G C -1.018 174.015 174.900 0.222 0.000 1.193 84 G CA -0.877 44.317 45.100 0.156 0.000 0.952 84 G HN -0.668 7.856 8.290 0.151 -0.144 0.544 85 Y N 1.360 121.673 120.300 0.022 0.000 2.316 85 Y HA 0.085 4.662 4.550 0.045 0.000 0.331 85 Y C -0.064 175.852 175.900 0.027 0.000 1.083 85 Y CA -0.321 57.806 58.100 0.045 0.000 1.206 85 Y CB 1.056 39.579 38.460 0.106 0.000 1.195 85 Y HN -0.194 8.062 8.280 0.297 0.203 0.497 86 T N -0.463 114.091 114.554 -0.000 0.000 2.766 86 T HA -0.005 4.347 4.350 0.003 0.000 0.295 86 T C 0.870 175.612 174.700 0.070 0.000 1.024 86 T CA -2.119 59.982 62.100 0.001 0.000 1.018 86 T CB 2.490 71.329 68.868 -0.049 0.000 1.002 86 T HN -0.029 8.116 8.240 -0.159 0.000 0.532 87 L N 1.272 122.531 121.223 0.059 0.000 2.141 87 L HA -0.207 4.231 4.340 0.163 0.000 0.209 87 L C 1.434 178.373 176.870 0.115 0.000 1.094 87 L CA 3.413 58.318 54.840 0.108 0.000 0.763 87 L CB -0.058 42.044 42.059 0.072 0.000 0.908 87 L HN 0.693 8.939 8.230 0.028 0.000 0.437 88 R N -3.084 117.447 120.500 0.052 0.000 2.193 88 R HA -0.174 4.190 4.340 0.040 0.000 0.213 88 R C 2.216 178.521 176.300 0.008 0.000 1.055 88 R CA 2.484 58.600 56.100 0.027 0.000 0.995 88 R CB -0.732 29.568 30.300 -0.001 0.000 0.893 88 R HN -0.565 7.703 8.270 0.029 0.019 0.459 89 E N 0.330 120.523 120.200 -0.012 0.000 2.099 89 E HA -0.125 4.170 4.350 -0.091 0.000 0.191 89 E C 1.634 178.298 176.600 0.107 0.000 0.962 89 E CA 2.186 58.532 56.400 -0.090 0.000 0.826 89 E CB 0.311 29.750 29.700 -0.436 0.000 0.788 89 E HN -0.583 7.617 8.360 0.000 0.160 0.461 90 F N 1.638 121.655 119.950 0.112 0.000 2.184 90 F HA -0.369 4.402 4.527 0.407 0.000 0.301 90 F C 1.522 177.392 175.800 0.116 0.000 1.076 90 F CA 3.453 61.584 58.000 0.217 0.000 1.295 90 F CB 0.190 39.279 39.000 0.147 0.000 1.026 90 F HN 0.500 8.884 8.300 0.322 0.110 0.494 91 L N -3.345 117.885 121.223 0.013 0.000 2.068 91 L HA -0.274 3.930 4.340 -0.227 0.000 0.204 91 L C 1.546 178.364 176.870 -0.087 0.000 1.076 91 L CA 2.600 57.386 54.840 -0.091 0.000 0.753 91 L CB -0.795 41.271 42.059 0.012 0.000 0.910 91 L HN -0.511 7.776 8.230 0.143 0.028 0.439 92 K N -1.664 118.718 120.400 -0.029 0.000 2.442 92 K HA -0.234 4.329 4.320 -0.027 -0.259 0.198 92 K C 2.239 178.831 176.600 -0.013 0.000 1.042 92 K CA 2.052 58.326 56.287 -0.021 0.000 0.958 92 K CB -0.707 31.784 32.500 -0.014 0.000 0.766 92 K HN -0.749 7.434 8.250 -0.002 0.066 0.474 93 L N -0.920 120.298 121.223 -0.009 0.000 2.185 93 L HA -0.045 4.327 4.340 0.053 0.000 0.198 93 L C 1.283 178.103 176.870 -0.084 0.000 1.079 93 L CA 2.710 57.562 54.840 0.020 0.000 0.780 93 L CB 0.656 42.817 42.059 0.170 0.000 0.955 93 L HN -0.351 7.683 8.230 -0.027 0.180 0.462 94 L N -3.410 117.679 121.223 -0.224 0.000 2.456 94 L HA -0.317 3.915 4.340 -0.181 0.000 0.224 94 L C 2.131 178.916 176.870 -0.141 0.000 1.148 94 L CA 2.199 56.896 54.840 -0.238 0.000 0.825 94 L CB -0.849 40.952 42.059 -0.430 0.000 0.937 94 L HN -0.506 7.524 8.230 -0.332 0.000 0.450 95 Q N -2.388 117.347 119.800 -0.110 0.000 2.212 95 Q HA -0.181 4.119 4.340 -0.066 0.000 0.199 95 Q C 0.727 176.701 176.000 -0.044 0.000 0.950 95 Q CA 2.288 58.051 55.803 -0.067 0.000 0.863 95 Q CB -0.037 28.669 28.738 -0.052 0.000 0.944 95 Q HN -0.499 7.633 8.270 -0.116 0.069 0.465 96 N N -1.799 116.878 118.700 -0.037 0.000 2.515 96 N HA -0.088 4.641 4.740 -0.019 0.000 0.191 96 N C -0.445 175.050 175.510 -0.024 0.000 1.182 96 N CA 1.049 54.085 53.050 -0.022 0.000 0.879 96 N CB 0.382 38.863 38.487 -0.010 0.000 0.984 96 N HN -0.552 7.705 8.380 -0.042 0.099 0.453 97 I N -0.446 120.103 120.570 -0.035 0.000 2.612 97 I HA -0.004 4.150 4.170 -0.026 0.000 0.295 97 I C 0.046 176.147 176.117 -0.026 0.000 1.011 97 I CA -0.701 60.580 61.300 -0.032 0.000 1.326 97 I CB 0.472 38.446 38.000 -0.044 0.000 1.427 97 I HN -0.916 7.151 8.210 -0.047 0.115 0.537 98 T N 4.639 119.181 114.554 -0.021 0.000 2.943 98 T HA 0.195 4.535 4.350 -0.017 0.000 0.284 98 T C -0.564 174.126 174.700 -0.016 0.000 1.015 98 T CA -1.450 60.640 62.100 -0.017 0.000 1.042 98 T CB 1.619 70.478 68.868 -0.015 0.000 1.055 98 T HN 0.079 8.306 8.240 -0.021 0.000 0.500 99 I N 1.196 121.758 120.570 -0.014 0.000 2.752 99 I HA -0.538 3.625 4.170 -0.013 0.000 0.287 99 I C 1.504 177.614 176.117 -0.011 0.000 1.188 99 I CA 1.368 62.661 61.300 -0.012 0.000 1.427 99 I CB 0.256 38.251 38.000 -0.009 0.000 1.365 99 I HN 0.046 8.248 8.210 -0.013 0.000 0.585 100 G N 5.661 114.456 108.800 -0.010 0.000 2.324 100 G HA2 -0.383 3.573 3.960 -0.007 0.000 0.292 100 G HA3 -0.383 3.572 3.960 -0.008 0.000 0.292 100 G C -1.352 173.542 174.900 -0.009 0.000 1.079 100 G CA 0.143 45.238 45.100 -0.008 0.000 1.026 100 G HN 0.331 8.615 8.290 -0.010 0.000 0.506 101 T N 0.250 114.798 114.554 -0.010 0.000 2.815 101 T HA 0.087 4.431 4.350 -0.010 0.000 0.289 101 T C -0.984 173.712 174.700 -0.007 0.000 1.000 101 T CA -0.958 61.136 62.100 -0.010 0.000 0.958 101 T CB 1.905 70.765 68.868 -0.013 0.000 0.944 101 T HN -0.449 7.784 8.240 -0.011 0.000 0.442 102 V N 8.526 128.437 119.914 -0.004 0.000 2.397 102 V HA -0.211 3.909 4.120 -0.000 0.000 0.262 102 V C -0.886 175.213 176.094 0.008 0.000 1.047 102 V CA 0.260 62.561 62.300 0.001 0.000 1.003 102 V CB -0.170 31.654 31.823 0.002 0.000 1.037 102 V HN 0.306 8.493 8.190 -0.005 0.000 0.480 103 L N 7.490 128.718 121.223 0.008 0.000 2.341 103 L HA 0.348 4.707 4.340 0.031 0.000 0.267 103 L C -1.220 175.655 176.870 0.009 0.000 1.009 103 L CA -2.207 52.642 54.840 0.016 0.000 0.819 103 L CB 2.908 44.972 42.059 0.009 0.000 1.323 103 L HN -0.089 8.143 8.230 0.003 0.000 0.425 104 Q N 1.334 121.139 119.800 0.008 0.000 2.390 104 Q HA 0.091 4.425 4.340 -0.010 0.000 0.249 104 Q C -1.083 174.898 176.000 -0.032 0.000 0.996 104 Q CA -0.386 55.409 55.803 -0.013 0.000 0.899 104 Q CB 0.618 29.345 28.738 -0.020 0.000 1.216 104 Q HN 0.305 8.589 8.270 0.023 0.000 0.465 105 I N 7.496 128.048 120.570 -0.030 0.000 2.282 105 I HA 0.104 4.248 4.170 -0.044 0.000 0.290 105 I C -1.160 174.911 176.117 -0.076 0.000 1.090 105 I CA -3.026 58.248 61.300 -0.042 0.000 1.231 105 I CB -1.826 36.163 38.000 -0.018 0.000 1.434 105 I HN -0.041 8.155 8.210 -0.022 0.000 0.487 106 K N 8.787 129.116 120.400 -0.119 0.000 2.253 106 K HA 0.491 4.921 4.320 -0.114 -0.178 0.277 106 K C -1.605 174.822 176.600 -0.290 0.000 1.053 106 K CA -0.773 55.417 56.287 -0.161 0.000 0.892 106 K CB 1.411 33.819 32.500 -0.152 0.000 1.102 106 K HN 0.070 8.247 8.250 -0.121 0.000 0.469 107 A N 4.909 127.569 122.820 -0.268 0.000 2.469 107 A HA 0.627 4.735 4.320 -0.614 -0.156 0.299 107 A C -2.203 175.231 177.584 -0.250 0.000 1.098 107 A CA -2.249 49.563 52.037 -0.375 0.000 0.737 107 A CB 4.028 22.898 19.000 -0.217 0.000 1.312 107 A HN 0.910 8.964 8.150 -0.159 0.000 0.414 108 Y N -1.574 118.675 120.300 -0.084 0.000 2.330 108 Y HA 0.133 4.675 4.550 -0.014 0.000 0.336 108 Y C -0.121 175.779 175.900 0.001 0.000 1.036 108 Y CA -1.545 56.542 58.100 -0.022 0.000 1.125 108 Y CB 1.508 39.986 38.460 0.029 0.000 1.194 108 Y HN -0.334 7.683 8.280 -0.388 0.030 0.469 109 R N 2.577 123.183 120.500 0.176 0.000 2.702 109 R HA 0.122 4.622 4.340 0.077 -0.114 0.314 109 R C -0.615 175.736 176.300 0.086 0.000 1.152 109 R CA -0.162 55.995 56.100 0.094 0.000 1.097 109 R CB 0.070 30.403 30.300 0.056 0.000 1.343 109 R HN 0.393 8.778 8.270 0.192 0.000 0.575 110 G N -2.910 105.965 108.800 0.124 0.000 5.413 110 G HA2 -0.035 3.958 3.960 0.056 0.000 0.206 110 G HA3 -0.035 3.942 3.960 0.029 0.000 0.206 110 G C -1.322 173.623 174.900 0.075 0.000 0.794 110 G CA 0.172 45.313 45.100 0.070 0.000 0.751 110 G HN -0.056 8.266 8.290 0.205 0.090 0.334 111 F N 1.452 121.412 119.950 0.017 0.000 2.485 111 F HA 0.122 4.619 4.527 -0.051 0.000 0.274 111 F C -1.093 174.728 175.800 0.034 0.000 0.963 111 F CA 0.225 58.225 58.000 0.001 0.000 1.169 111 F CB 1.198 40.226 39.000 0.047 0.000 1.145 111 F HN -0.507 7.975 8.300 0.304 0.000 0.682 112 L N 0.882 122.402 121.223 0.495 0.000 2.264 112 L HA 0.087 4.631 4.340 0.341 0.000 0.289 112 L C -0.515 176.452 176.870 0.162 0.000 1.044 112 L CA -1.015 54.023 54.840 0.329 0.000 0.807 112 L CB 1.099 43.334 42.059 0.294 0.000 1.192 112 L HN -0.146 8.353 8.230 0.448 0.000 0.425 113 E N 4.342 124.612 120.200 0.117 0.000 2.409 113 E HA -0.033 4.355 4.350 0.063 0.000 0.257 113 E C -0.293 176.342 176.600 0.058 0.000 1.150 113 E CA 0.307 56.751 56.400 0.072 0.000 0.942 113 E CB 0.680 30.415 29.700 0.058 0.000 0.979 113 E HN 0.075 8.510 8.360 0.124 0.000 0.447 114 I N 1.817 122.413 120.570 0.043 0.000 2.353 114 I HA 0.126 4.298 4.170 0.003 0.000 0.293 114 I C -1.442 174.714 176.117 0.065 0.000 0.992 114 I CA -2.833 58.484 61.300 0.028 0.000 1.268 114 I CB 0.530 38.538 38.000 0.014 0.000 1.387 114 I HN 0.157 8.392 8.210 0.042 0.000 0.478 115 P HA 0.151 4.654 4.420 0.137 0.000 0.269 115 P C 0.304 177.727 177.300 0.206 0.000 1.263 115 P CA -0.503 62.703 63.100 0.177 0.000 0.813 115 P CB 0.252 32.137 31.700 0.309 0.000 0.868 116 Q N 5.012 124.894 119.800 0.137 0.000 2.133 116 Q HA -0.442 3.967 4.340 0.116 0.000 0.208 116 Q C 0.932 177.014 176.000 0.136 0.000 0.991 116 Q CA 2.864 58.738 55.803 0.118 0.000 0.867 116 Q CB -0.804 27.980 28.738 0.076 0.000 0.911 116 Q HN 0.444 8.779 8.270 0.108 0.000 0.417 117 E N -3.093 117.181 120.200 0.123 0.000 2.108 117 E HA -0.299 4.069 4.350 0.030 0.000 0.203 117 E C 1.649 178.285 176.600 0.061 0.000 1.022 117 E CA 2.361 58.798 56.400 0.062 0.000 0.823 117 E CB -0.400 29.314 29.700 0.023 0.000 0.744 117 E HN 0.060 8.484 8.360 0.122 0.009 0.456 118 W N -3.279 118.033 121.300 0.019 0.000 2.322 118 W HA -0.242 4.429 4.660 0.018 0.000 0.326 118 W C 0.371 176.904 176.519 0.023 0.000 1.224 118 W CA 1.453 58.810 57.345 0.021 0.000 1.257 118 W CB 0.129 29.605 29.460 0.027 0.000 1.174 118 W HN -0.656 7.680 8.180 0.422 0.097 0.460 119 Q N -2.533 117.447 119.800 0.301 0.000 2.264 119 Q HA -0.114 4.339 4.340 0.189 0.000 0.296 119 Q C -0.796 175.272 176.000 0.112 0.000 1.103 119 Q CA 1.098 57.008 55.803 0.178 0.000 0.967 119 Q CB 0.295 29.112 28.738 0.132 0.000 1.090 119 Q HN -0.155 8.316 8.270 0.335 0.000 0.379 120 D N 1.512 121.966 120.400 0.090 0.000 2.626 120 D HA -0.028 4.639 4.640 0.044 0.000 0.274 120 D C 0.452 176.779 176.300 0.046 0.000 1.045 120 D CA 0.537 54.568 54.000 0.052 0.000 0.925 120 D CB 0.996 41.816 40.800 0.032 0.000 1.260 120 D HN 0.085 8.519 8.370 0.106 0.000 0.490 121 S N 2.134 117.867 115.700 0.054 0.000 2.567 121 S HA 0.247 4.739 4.470 0.036 0.000 0.262 121 S C 0.097 174.726 174.600 0.049 0.000 1.237 121 S CA -0.283 57.944 58.200 0.045 0.000 1.093 121 S CB -0.490 62.736 63.200 0.044 0.000 1.095 121 S HN -0.018 8.332 8.310 0.068 0.000 0.489 122 G N 4.566 113.391 108.800 0.043 0.000 2.525 122 G HA2 0.206 4.194 3.960 0.046 0.000 0.276 122 G HA3 0.206 4.188 3.960 0.037 0.000 0.276 122 G C -0.892 174.027 174.900 0.033 0.000 1.388 122 G CA -0.827 44.297 45.100 0.040 0.000 1.050 122 G HN -0.188 8.126 8.290 0.039 0.000 0.520 123 P HA -0.068 4.365 4.420 0.023 0.000 0.230 123 P C -1.016 176.295 177.300 0.020 0.000 1.158 123 P CA -0.035 63.079 63.100 0.022 0.000 0.769 123 P CB 0.258 31.970 31.700 0.019 0.000 0.807 124 S N -1.725 113.987 115.700 0.020 0.000 3.278 124 S HA -0.112 4.368 4.470 0.018 0.000 0.857 124 S C -0.367 174.242 174.600 0.015 0.000 1.108 124 S CA 0.459 58.669 58.200 0.017 0.000 1.109 124 S CB 0.539 63.749 63.200 0.016 0.000 0.774 124 S HN -0.260 7.995 8.310 0.023 0.069 0.261 125 S N 2.172 117.880 115.700 0.013 0.000 2.691 125 S HA 0.065 4.542 4.470 0.011 0.000 0.241 125 S C -0.237 174.369 174.600 0.010 0.000 1.077 125 S CA 0.526 58.733 58.200 0.011 0.000 0.900 125 S CB 0.163 63.370 63.200 0.011 0.000 0.805 125 S HN 0.261 8.579 8.310 0.013 0.000 0.529 126 G N 0.000 108.806 108.800 0.010 0.000 5.446 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 126 G CA 0.000 45.105 45.100 0.008 0.000 0.502 126 G HN 0.000 8.296 8.290 0.011 0.000 0.925