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 2di7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGETG GERQLSPEKS EIWGPGLKAD VVLPARYFYI QAVDTSGNKF DATA SEQUENCE TSSPGEKVFQ VKVSAPEEQF TRVGVQVLDR KDGSFIVRYR MYASYKNLKV DATA SEQUENCE EIKFQGQHVA KSPYILKGSG PSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.531 115.167 115.700 -0.003 0.000 2.547 2 S HA 0.784 5.252 4.470 -0.004 0.000 0.270 2 S C -1.087 173.511 174.600 -0.003 0.000 1.150 2 S CA -0.632 57.566 58.200 -0.004 0.000 0.850 2 S CB 1.126 64.323 63.200 -0.004 0.000 1.118 2 S HN 0.888 9.196 8.310 -0.003 0.000 0.461 3 S N 1.598 117.295 115.700 -0.004 0.000 2.688 3 S HA 0.828 5.296 4.470 -0.003 0.000 0.275 3 S C -1.302 173.295 174.600 -0.005 0.000 1.175 3 S CA -0.784 57.414 58.200 -0.004 0.000 0.818 3 S CB 1.238 64.436 63.200 -0.003 0.000 1.157 3 S HN 0.511 8.818 8.310 -0.005 0.000 0.482 4 G N -0.361 108.437 108.800 -0.004 0.000 2.866 4 G HA2 0.758 4.714 3.960 -0.006 0.000 0.289 4 G HA3 0.758 4.715 3.960 -0.005 0.000 0.289 4 G C -1.848 173.049 174.900 -0.005 0.000 1.396 4 G CA -0.692 44.405 45.100 -0.005 0.000 0.848 4 G HN 0.426 8.714 8.290 -0.003 0.000 0.515 5 S N -1.011 114.686 115.700 -0.005 0.000 2.685 5 S HA 0.530 4.999 4.470 -0.003 0.000 0.282 5 S C -1.208 173.390 174.600 -0.004 0.000 1.159 5 S CA -0.257 57.940 58.200 -0.004 0.000 0.833 5 S CB 2.292 65.488 63.200 -0.006 0.000 1.151 5 S HN 0.714 9.020 8.310 -0.006 0.000 0.485 6 S N -0.585 115.114 115.700 -0.002 0.000 2.565 6 S HA 0.237 4.706 4.470 -0.002 0.000 0.269 6 S C -1.961 172.640 174.600 0.001 0.000 1.153 6 S CA -0.121 58.078 58.200 -0.001 0.000 0.835 6 S CB 1.664 64.865 63.200 0.000 0.000 1.122 6 S HN 0.263 8.572 8.310 -0.001 0.000 0.462 7 G N 1.630 110.431 108.800 0.003 0.000 2.139 7 G HA2 0.023 3.988 3.960 0.007 0.000 0.315 7 G HA3 0.023 3.987 3.960 0.006 0.000 0.315 7 G C -1.556 173.349 174.900 0.008 0.000 1.599 7 G CA 0.637 45.741 45.100 0.006 0.000 0.960 7 G HN 0.047 8.338 8.290 0.002 0.000 0.615 8 E N 0.888 121.094 120.200 0.011 0.000 2.222 8 E HA 0.418 4.775 4.350 0.012 0.000 0.267 8 E C -0.712 175.898 176.600 0.018 0.000 0.963 8 E CA -0.383 56.024 56.400 0.013 0.000 0.837 8 E CB 1.136 30.842 29.700 0.011 0.000 1.183 8 E HN -0.095 8.271 8.360 0.011 0.000 0.403 9 T N -1.112 113.455 114.554 0.021 0.000 2.775 9 T HA 0.249 4.615 4.350 0.026 0.000 0.320 9 T C -1.726 172.992 174.700 0.029 0.000 1.597 9 T CA 0.165 62.282 62.100 0.028 0.000 1.022 9 T CB 0.732 69.621 68.868 0.035 0.000 1.485 9 T HN 0.045 8.296 8.240 0.019 0.000 0.494 10 G N 0.979 109.799 108.800 0.033 0.000 2.340 10 G HA2 -0.039 3.944 3.960 0.039 0.000 0.298 10 G HA3 -0.039 3.937 3.960 0.027 0.000 0.298 10 G C -0.353 174.565 174.900 0.030 0.000 1.498 10 G CA 0.511 45.630 45.100 0.032 0.000 0.847 10 G HN -0.001 8.309 8.290 0.035 0.000 0.594 11 G N 1.402 110.219 108.800 0.028 0.000 2.729 11 G HA2 -0.272 3.698 3.960 0.016 0.000 0.216 11 G HA3 -0.272 3.698 3.960 0.017 0.000 0.216 11 G C -0.663 174.248 174.900 0.019 0.000 1.252 11 G CA -0.135 44.977 45.100 0.020 0.000 0.751 11 G HN 0.163 8.471 8.290 0.030 0.000 0.527 12 E N 1.630 121.847 120.200 0.028 0.000 2.485 12 E HA -0.228 4.120 4.350 -0.004 0.000 0.266 12 E C -0.146 176.467 176.600 0.022 0.000 1.137 12 E CA -0.323 56.092 56.400 0.024 0.000 1.010 12 E CB 0.370 30.111 29.700 0.068 0.000 0.986 12 E HN -0.412 7.890 8.360 0.036 0.080 0.460 13 R N -0.497 119.982 120.500 -0.035 0.000 2.944 13 R HA -0.172 4.153 4.340 -0.025 0.000 0.279 13 R C 0.386 176.755 176.300 0.115 0.000 1.048 13 R CA 0.530 56.607 56.100 -0.039 0.000 1.196 13 R CB 0.586 30.732 30.300 -0.257 0.000 1.134 13 R HN 0.166 8.376 8.270 -0.100 0.000 0.525 14 Q N 0.043 119.927 119.800 0.140 0.000 2.503 14 Q HA 0.063 4.514 4.340 0.184 0.000 0.227 14 Q C -1.051 175.127 176.000 0.297 0.000 1.109 14 Q CA -0.876 55.041 55.803 0.190 0.000 0.922 14 Q CB -0.260 28.551 28.738 0.123 0.000 1.249 14 Q HN 0.342 8.663 8.270 0.085 0.000 0.530 15 L N 5.637 127.092 121.223 0.387 0.000 2.660 15 L HA -0.185 4.385 4.340 0.383 0.000 0.272 15 L C -0.889 176.030 176.870 0.082 0.000 1.194 15 L CA 0.947 55.899 54.840 0.186 0.000 0.945 15 L CB 0.279 42.198 42.059 -0.234 0.000 1.212 15 L HN 0.162 8.614 8.230 0.369 0.000 0.490 16 S N 7.055 122.811 115.700 0.093 0.000 2.498 16 S HA 0.529 5.068 4.470 0.115 0.000 0.317 16 S C -0.906 173.726 174.600 0.053 0.000 1.090 16 S CA -3.919 54.338 58.200 0.095 0.000 1.089 16 S CB 2.232 65.507 63.200 0.124 0.000 0.997 16 S HN 0.556 8.844 8.310 0.157 0.117 0.470 17 P HA 0.005 4.465 4.420 0.066 0.000 0.214 17 P C -0.116 177.246 177.300 0.104 0.000 1.162 17 P CA 1.610 64.776 63.100 0.110 0.000 0.874 17 P CB 0.544 32.392 31.700 0.247 0.000 0.784 18 E N -3.112 117.158 120.200 0.116 0.000 2.086 18 E HA -0.381 4.167 4.350 0.103 -0.136 0.200 18 E C 1.809 178.459 176.600 0.084 0.000 1.012 18 E CA 2.318 58.776 56.400 0.098 0.000 0.812 18 E CB -1.383 28.370 29.700 0.087 0.000 0.743 18 E HN 0.549 8.987 8.360 0.131 0.000 0.453 19 K N -1.962 118.489 120.400 0.085 0.000 2.002 19 K HA -0.166 4.201 4.320 0.080 0.000 0.209 19 K C 0.674 177.327 176.600 0.088 0.000 1.048 19 K CA 0.756 57.095 56.287 0.087 0.000 0.930 19 K CB -0.235 32.326 32.500 0.101 0.000 0.714 19 K HN -0.002 8.300 8.250 0.090 0.003 0.438 20 S N -0.359 115.384 115.700 0.072 0.000 2.715 20 S HA -0.301 4.265 4.470 0.081 -0.047 0.318 20 S C -0.829 173.815 174.600 0.073 0.000 1.242 20 S CA 2.153 60.381 58.200 0.046 0.000 1.044 20 S CB 0.125 63.286 63.200 -0.065 0.000 0.760 20 S HN -0.678 7.672 8.310 0.068 0.000 0.501 21 E N 3.450 123.739 120.200 0.148 0.000 2.191 21 E HA 0.250 4.694 4.350 0.157 0.000 0.278 21 E C -1.368 175.375 176.600 0.239 0.000 0.972 21 E CA -1.251 55.281 56.400 0.220 0.000 0.804 21 E CB 2.033 31.909 29.700 0.292 0.000 1.110 21 E HN -0.001 8.471 8.360 0.187 0.000 0.394 22 I N 3.007 123.662 120.570 0.142 0.000 2.359 22 I HA 0.384 4.610 4.170 -0.115 -0.125 0.284 22 I C -0.203 175.945 176.117 0.053 0.000 1.018 22 I CA -1.043 60.247 61.300 -0.016 0.000 1.173 22 I CB 0.440 38.344 38.000 -0.159 0.000 1.326 22 I HN 0.342 8.633 8.210 0.135 0.000 0.462 23 W N 6.461 127.770 121.300 0.016 0.000 2.719 23 W HA 0.481 5.094 4.660 -0.077 0.000 0.352 23 W C -2.145 174.399 176.519 0.042 0.000 1.085 23 W CA -1.822 55.525 57.345 0.004 0.000 1.187 23 W CB 2.128 31.617 29.460 0.049 0.000 1.417 23 W HN 0.271 8.278 8.180 -0.288 0.000 0.557 24 G N -0.842 108.045 108.800 0.145 0.000 2.328 24 G HA2 -0.147 3.851 3.960 0.065 0.000 0.299 24 G HA3 -0.147 3.731 3.960 -0.135 0.000 0.299 24 G C -2.227 172.649 174.900 -0.040 0.000 1.435 24 G CA -0.175 44.918 45.100 -0.012 0.000 0.865 24 G HN -0.094 8.323 8.290 0.211 0.000 0.601 25 P HA 0.081 4.470 4.420 -0.051 0.000 0.239 25 P C 0.386 177.622 177.300 -0.107 0.000 1.184 25 P CA 0.805 63.842 63.100 -0.106 0.000 0.760 25 P CB 0.207 31.807 31.700 -0.167 0.000 0.884 26 G N -1.450 107.280 108.800 -0.118 0.000 2.395 26 G HA2 -0.105 3.816 3.960 -0.066 0.000 0.214 26 G HA3 -0.105 3.807 3.960 -0.081 0.000 0.214 26 G C 0.801 175.626 174.900 -0.124 0.000 1.177 26 G CA 0.681 45.723 45.100 -0.097 0.000 0.794 26 G HN 0.340 8.444 8.290 -0.127 0.110 0.532 27 L N 0.831 121.937 121.223 -0.195 0.000 2.922 27 L HA -0.010 4.202 4.340 -0.214 0.000 0.244 27 L C -0.495 176.310 176.870 -0.108 0.000 1.324 27 L CA -0.113 54.595 54.840 -0.219 0.000 1.172 27 L CB -1.848 39.984 42.059 -0.378 0.000 1.545 27 L HN -0.409 7.695 8.230 -0.210 0.000 0.438 28 K N -0.556 119.806 120.400 -0.063 0.000 2.313 28 K HA 0.195 4.498 4.320 -0.028 0.000 0.235 28 K C -0.222 176.371 176.600 -0.012 0.000 1.035 28 K CA -1.277 54.992 56.287 -0.030 0.000 0.868 28 K CB 1.747 34.233 32.500 -0.023 0.000 1.232 28 K HN -0.591 7.498 8.250 -0.062 0.123 0.459 29 A N 0.466 123.283 122.820 -0.005 0.000 1.832 29 A HA -0.149 4.172 4.320 0.002 0.000 0.214 29 A C 0.325 177.910 177.584 0.002 0.000 1.204 29 A CA 1.923 53.960 52.037 -0.000 0.000 0.606 29 A CB -0.124 18.876 19.000 -0.001 0.000 0.849 29 A HN 0.220 8.367 8.150 -0.006 0.000 0.445 30 D N 0.250 120.651 120.400 0.001 0.000 2.524 30 D HA 0.039 4.681 4.640 0.003 0.000 0.222 30 D C -0.288 176.017 176.300 0.008 0.000 1.142 30 D CA -0.937 53.065 54.000 0.003 0.000 0.973 30 D CB -0.676 40.124 40.800 0.000 0.000 1.025 30 D HN 0.032 8.402 8.370 -0.001 0.000 0.519 31 V N 0.475 120.403 119.914 0.024 0.000 3.489 31 V HA 0.108 4.231 4.120 0.004 0.000 0.297 31 V C -0.235 175.882 176.094 0.038 0.000 1.071 31 V CA -1.454 60.865 62.300 0.032 0.000 1.074 31 V CB 0.789 32.660 31.823 0.080 0.000 1.188 31 V HN -0.553 7.656 8.190 0.031 0.000 0.458 32 V N -3.637 116.297 119.914 0.034 0.000 3.237 32 V HA -0.034 4.098 4.120 0.019 0.000 0.305 32 V C -0.096 176.038 176.094 0.068 0.000 1.096 32 V CA -0.018 62.302 62.300 0.033 0.000 1.130 32 V CB 0.797 32.630 31.823 0.015 0.000 1.048 32 V HN -0.097 8.104 8.190 0.019 0.000 0.484 33 L N 0.035 121.286 121.223 0.046 0.000 1.993 33 L HA -0.011 4.364 4.340 0.059 0.000 0.206 33 L C 0.124 177.030 176.870 0.061 0.000 1.074 33 L CA 2.629 57.499 54.840 0.050 0.000 0.746 33 L CB -1.832 40.241 42.059 0.024 0.000 0.896 33 L HN 0.187 8.435 8.230 0.030 0.000 0.435 34 P HA -0.084 4.309 4.420 -0.045 0.000 0.196 34 P C -0.787 176.491 177.300 -0.036 0.000 1.105 34 P CA 0.610 63.692 63.100 -0.029 0.000 0.866 34 P CB 0.201 31.869 31.700 -0.054 0.000 0.706 35 A N -2.006 120.788 122.820 -0.044 0.000 2.454 35 A HA 0.237 4.598 4.320 0.068 0.000 0.302 35 A C -1.132 176.520 177.584 0.113 0.000 1.079 35 A CA -0.904 51.131 52.037 -0.004 0.000 0.731 35 A CB 2.089 20.918 19.000 -0.285 0.000 1.299 35 A HN -0.253 7.877 8.150 -0.033 0.000 0.413 36 R N -0.185 120.441 120.500 0.211 0.000 2.828 36 R HA 0.242 4.564 4.340 -0.031 0.000 0.264 36 R C -2.145 174.214 176.300 0.098 0.000 1.022 36 R CA -1.453 54.679 56.100 0.054 0.000 1.021 36 R CB 1.509 31.799 30.300 -0.017 0.000 1.163 36 R HN 0.057 8.569 8.270 0.403 0.000 0.494 37 Y N -2.484 117.768 120.300 -0.080 0.000 2.401 37 Y HA 0.407 4.865 4.550 -0.288 -0.081 0.330 37 Y C -2.118 173.547 175.900 -0.392 0.000 1.071 37 Y CA -1.624 56.325 58.100 -0.252 0.000 1.049 37 Y CB 1.923 40.234 38.460 -0.248 0.000 1.239 37 Y HN -0.107 7.816 8.280 -0.595 0.000 0.437 38 F N -0.607 119.168 119.950 -0.291 0.000 2.509 38 F HA 0.362 4.458 4.527 -0.719 0.000 0.334 38 F C -2.429 173.052 175.800 -0.533 0.000 1.060 38 F CA -2.220 55.473 58.000 -0.511 0.000 0.997 38 F CB 1.324 40.097 39.000 -0.379 0.000 1.271 38 F HN -0.170 7.604 8.300 -0.875 0.000 0.488 39 Y N -3.943 116.243 120.300 -0.190 0.000 2.453 39 Y HA 0.567 5.185 4.550 -0.244 -0.215 0.326 39 Y C -0.136 175.512 175.900 -0.421 0.000 1.186 39 Y CA -2.010 55.856 58.100 -0.389 0.000 1.200 39 Y CB 2.603 40.680 38.460 -0.637 0.000 1.247 39 Y HN -0.282 7.711 8.280 -0.478 0.000 0.482 40 I N -0.523 119.951 120.570 -0.159 0.000 2.448 40 I HA 0.151 4.139 4.170 -0.303 0.000 0.281 40 I C -1.729 174.239 176.117 -0.248 0.000 1.027 40 I CA -0.830 60.301 61.300 -0.281 0.000 1.111 40 I CB 1.716 39.478 38.000 -0.397 0.000 1.236 40 I HN -0.077 8.128 8.210 -0.009 0.000 0.452 41 Q N 8.321 128.003 119.800 -0.195 0.000 2.278 41 Q HA 0.277 4.673 4.340 0.092 0.000 0.257 41 Q C -1.517 174.462 176.000 -0.035 0.000 0.928 41 Q CA -1.518 54.308 55.803 0.037 0.000 0.932 41 Q CB 2.152 31.102 28.738 0.353 0.000 1.221 41 Q HN -0.472 7.661 8.270 -0.227 0.000 0.434 42 A N 7.665 130.490 122.820 0.008 0.000 2.354 42 A HA 0.111 4.345 4.320 -0.144 0.000 0.281 42 A C -1.919 175.737 177.584 0.120 0.000 1.174 42 A CA -0.573 51.415 52.037 -0.082 0.000 0.828 42 A CB 0.674 19.518 19.000 -0.261 0.000 1.099 42 A HN 0.612 8.824 8.150 0.104 0.000 0.516 43 V N 4.596 124.582 119.914 0.120 0.000 2.715 43 V HA 0.854 5.456 4.120 0.471 -0.200 0.310 43 V C 0.028 176.361 176.094 0.398 0.000 1.054 43 V CA -2.780 59.708 62.300 0.313 0.000 0.928 43 V CB 3.375 35.311 31.823 0.187 0.000 1.007 43 V HN 0.290 8.485 8.190 0.007 0.000 0.437 44 D N 3.490 124.189 120.400 0.499 0.000 2.506 44 D HA 0.472 5.623 4.640 0.512 -0.204 0.272 44 D C 1.711 178.128 176.300 0.196 0.000 1.214 44 D CA -0.676 53.568 54.000 0.406 0.000 1.067 44 D CB 1.057 41.977 40.800 0.201 0.000 1.117 44 D HN 0.102 8.705 8.370 0.388 0.000 0.578 45 T N -4.877 109.765 114.554 0.146 0.000 3.051 45 T HA -0.152 4.258 4.350 0.101 0.000 0.269 45 T C 0.998 175.741 174.700 0.073 0.000 1.127 45 T CA 2.717 64.877 62.100 0.099 0.000 1.107 45 T CB -0.184 68.735 68.868 0.084 0.000 0.898 45 T HN -0.012 8.321 8.240 0.156 0.000 0.517 46 S N -0.214 115.525 115.700 0.064 0.000 2.572 46 S HA 0.099 4.592 4.470 0.037 0.000 0.228 46 S C -0.568 174.060 174.600 0.045 0.000 0.963 46 S CA -0.219 58.005 58.200 0.041 0.000 0.939 46 S CB 0.222 63.432 63.200 0.017 0.000 0.804 46 S HN -0.750 7.683 8.310 0.074 -0.079 0.480 47 G N 1.378 110.220 108.800 0.070 0.000 2.249 47 G HA2 -0.377 3.639 3.960 0.093 0.000 0.273 47 G HA3 -0.377 3.617 3.960 0.057 0.000 0.273 47 G C -0.838 174.104 174.900 0.069 0.000 1.036 47 G CA 0.802 45.946 45.100 0.074 0.000 0.824 47 G HN -0.364 7.799 8.290 0.087 0.179 0.504 48 N N 0.134 118.877 118.700 0.072 0.000 2.405 48 N HA 0.120 4.884 4.740 0.039 0.000 0.299 48 N C -0.703 174.868 175.510 0.102 0.000 1.075 48 N CA -1.263 51.813 53.050 0.044 0.000 0.884 48 N CB 1.897 40.369 38.487 -0.024 0.000 1.194 48 N HN -0.013 8.682 8.380 0.082 -0.266 0.491 49 K N 2.000 122.460 120.400 0.100 0.000 2.368 49 K HA -0.036 4.557 4.320 0.260 -0.117 0.282 49 K C -0.061 176.642 176.600 0.172 0.000 1.035 49 K CA 0.926 57.319 56.287 0.178 0.000 0.973 49 K CB 0.044 32.625 32.500 0.136 0.000 0.957 49 K HN 0.313 8.600 8.250 0.062 0.000 0.474 50 F N 3.390 123.387 119.950 0.079 0.000 2.206 50 F HA -0.163 4.401 4.527 0.061 0.000 0.298 50 F C 0.607 176.453 175.800 0.077 0.000 1.090 50 F CA 2.079 60.125 58.000 0.077 0.000 1.323 50 F CB 0.502 39.558 39.000 0.094 0.000 1.028 50 F HN 0.404 9.053 8.300 0.581 0.000 0.492 51 T N -6.453 108.263 114.554 0.269 0.000 3.757 51 T HA -0.416 4.033 4.350 0.165 0.000 0.349 51 T C -0.829 173.962 174.700 0.152 0.000 0.760 51 T CA 1.452 63.653 62.100 0.168 0.000 1.833 51 T CB -1.234 67.694 68.868 0.100 0.000 1.881 51 T HN 0.148 8.572 8.240 0.307 0.000 0.753 52 S N -1.017 114.819 115.700 0.227 0.000 2.751 52 S HA 0.078 4.623 4.470 0.125 0.000 0.310 52 S C -0.829 173.899 174.600 0.214 0.000 1.128 52 S CA -1.036 57.278 58.200 0.190 0.000 0.931 52 S CB 1.462 64.784 63.200 0.203 0.000 1.177 52 S HN -0.542 7.914 8.310 0.329 0.052 0.530 53 S N 1.334 117.136 115.700 0.170 0.000 2.466 53 S HA 0.350 4.967 4.470 0.246 0.000 0.313 53 S C -0.550 174.162 174.600 0.187 0.000 1.078 53 S CA -2.971 55.339 58.200 0.183 0.000 1.115 53 S CB 0.335 63.600 63.200 0.107 0.000 1.006 53 S HN 0.342 8.734 8.310 0.136 0.000 0.487 54 P HA 0.087 4.573 4.420 0.111 0.000 0.215 54 P C -0.748 176.602 177.300 0.082 0.000 1.157 54 P CA 0.216 63.381 63.100 0.108 0.000 0.859 54 P CB 0.620 32.316 31.700 -0.007 0.000 0.786 55 G N -2.795 106.075 108.800 0.117 0.000 2.320 55 G HA2 -0.113 3.901 3.960 0.089 0.000 0.296 55 G HA3 -0.113 3.871 3.960 0.039 0.000 0.296 55 G C -1.276 173.702 174.900 0.130 0.000 1.306 55 G CA -0.266 44.887 45.100 0.088 0.000 0.836 55 G HN -0.955 7.456 8.290 0.200 0.000 0.517 56 E N -0.401 119.852 120.200 0.089 0.000 2.008 56 E HA -0.155 4.293 4.350 0.163 0.000 0.191 56 E C 0.450 177.094 176.600 0.073 0.000 0.986 56 E CA 1.238 57.700 56.400 0.103 0.000 0.807 56 E CB 0.632 30.369 29.700 0.062 0.000 0.766 56 E HN 0.030 8.425 8.360 0.059 0.000 0.450 57 K N -0.487 119.924 120.400 0.018 0.000 2.419 57 K HA 0.229 4.545 4.320 -0.007 0.000 0.244 57 K C -0.158 176.403 176.600 -0.065 0.000 1.045 57 K CA -0.790 55.488 56.287 -0.015 0.000 1.004 57 K CB -1.143 31.352 32.500 -0.009 0.000 1.376 57 K HN 0.121 8.380 8.250 0.014 0.000 0.460 58 V N -3.129 116.703 119.914 -0.136 0.000 3.250 58 V HA 0.215 4.248 4.120 -0.145 0.000 0.240 58 V C -0.534 175.360 176.094 -0.333 0.000 1.275 58 V CA -0.245 61.905 62.300 -0.250 0.000 1.206 58 V CB 1.693 33.264 31.823 -0.419 0.000 0.976 58 V HN -0.153 7.952 8.190 -0.142 0.000 0.467 59 F N -0.627 119.250 119.950 -0.121 0.000 2.480 59 F HA 0.371 4.920 4.527 0.036 0.000 0.329 59 F C -1.463 174.299 175.800 -0.064 0.000 1.091 59 F CA -1.120 56.827 58.000 -0.089 0.000 0.972 59 F CB 2.087 40.950 39.000 -0.228 0.000 1.150 59 F HN -0.748 7.471 8.300 -0.135 0.000 0.467 60 Q N 0.985 120.900 119.800 0.191 0.000 2.458 60 Q HA 0.375 4.755 4.340 0.067 0.000 0.282 60 Q C -2.316 173.741 176.000 0.095 0.000 1.106 60 Q CA -1.148 54.711 55.803 0.093 0.000 0.814 60 Q CB 3.986 32.751 28.738 0.043 0.000 1.425 60 Q HN 0.030 8.459 8.270 0.265 0.000 0.437 61 V N 0.734 120.686 119.914 0.063 0.000 2.760 61 V HA 0.507 4.829 4.120 0.095 -0.145 0.309 61 V C -1.192 174.923 176.094 0.035 0.000 1.077 61 V CA -1.750 60.598 62.300 0.080 0.000 0.910 61 V CB 2.517 34.417 31.823 0.127 0.000 1.008 61 V HN 0.188 8.403 8.190 0.040 0.000 0.424 62 K N 5.736 126.150 120.400 0.024 0.000 2.221 62 K HA 0.312 4.630 4.320 -0.003 0.000 0.258 62 K C -1.994 174.596 176.600 -0.017 0.000 0.944 62 K CA -1.536 54.751 56.287 -0.000 0.000 0.823 62 K CB 2.643 35.140 32.500 -0.005 0.000 1.113 62 K HN 0.730 9.000 8.250 0.034 0.000 0.431 63 V N 6.102 125.996 119.914 -0.033 0.000 2.483 63 V HA 0.434 4.659 4.120 -0.075 -0.149 0.297 63 V C -1.569 174.510 176.094 -0.026 0.000 1.027 63 V CA -1.265 60.995 62.300 -0.067 0.000 0.855 63 V CB 1.237 32.970 31.823 -0.150 0.000 0.995 63 V HN 0.267 8.445 8.190 -0.021 0.000 0.424 64 S N 4.166 119.858 115.700 -0.012 0.000 2.543 64 S HA 0.207 4.691 4.470 0.023 0.000 0.273 64 S C -2.024 172.596 174.600 0.034 0.000 1.152 64 S CA -1.256 56.954 58.200 0.017 0.000 0.910 64 S CB 2.434 65.646 63.200 0.019 0.000 1.105 64 S HN -0.341 7.957 8.310 -0.020 0.000 0.465 65 A N 5.898 128.752 122.820 0.057 0.000 2.310 65 A HA 0.506 4.929 4.320 0.075 -0.057 0.299 65 A C -1.657 175.965 177.584 0.064 0.000 1.147 65 A CA -3.162 48.920 52.037 0.075 0.000 0.818 65 A CB 0.114 19.177 19.000 0.104 0.000 1.096 65 A HN 0.397 8.585 8.150 0.062 0.000 0.495 66 P HA -0.126 4.320 4.420 0.043 0.000 0.219 66 P C -0.137 177.192 177.300 0.048 0.000 1.150 66 P CA 2.159 65.287 63.100 0.048 0.000 0.814 66 P CB 0.467 32.192 31.700 0.042 0.000 0.787 67 E N -1.023 119.210 120.200 0.055 0.000 2.099 67 E HA -0.107 4.268 4.350 0.042 0.000 0.191 67 E C -0.243 176.392 176.600 0.059 0.000 0.962 67 E CA 0.225 56.656 56.400 0.050 0.000 0.826 67 E CB 0.366 30.095 29.700 0.047 0.000 0.788 67 E HN -0.064 8.310 8.360 0.062 0.023 0.461 68 E N -0.348 119.897 120.200 0.074 0.000 2.249 68 E HA 0.127 4.524 4.350 0.079 0.000 0.280 68 E C -1.537 175.120 176.600 0.096 0.000 1.016 68 E CA -0.523 55.929 56.400 0.086 0.000 0.830 68 E CB 0.944 30.704 29.700 0.100 0.000 1.081 68 E HN 0.021 8.428 8.360 0.079 0.000 0.395 69 Q N 4.180 124.049 119.800 0.115 0.000 2.572 69 Q HA 0.105 4.514 4.340 0.116 0.000 0.284 69 Q C -0.546 175.598 176.000 0.241 0.000 1.091 69 Q CA -0.850 55.039 55.803 0.144 0.000 0.840 69 Q CB 1.958 30.776 28.738 0.133 0.000 1.433 69 Q HN 0.071 8.408 8.270 0.112 0.000 0.471 70 F N -1.806 118.164 119.950 0.034 0.000 2.983 70 F HA -0.243 4.302 4.527 0.030 0.000 0.288 70 F C -1.307 174.518 175.800 0.042 0.000 0.980 70 F CA 0.763 58.783 58.000 0.033 0.000 0.965 70 F CB -0.512 38.506 39.000 0.030 0.000 0.967 70 F HN 0.481 8.916 8.300 0.225 0.000 0.800 71 T N 2.610 117.158 114.554 -0.011 0.000 2.929 71 T HA 0.089 4.461 4.350 0.037 0.000 0.331 71 T C -0.565 174.093 174.700 -0.071 0.000 1.120 71 T CA -0.559 61.540 62.100 -0.001 0.000 0.973 71 T CB -0.133 68.767 68.868 0.053 0.000 1.036 71 T HN -0.022 8.214 8.240 -0.007 0.000 0.502 72 R N 9.614 130.047 120.500 -0.110 0.000 2.853 72 R HA -0.024 4.234 4.340 -0.136 0.000 0.238 72 R C -0.877 175.416 176.300 -0.012 0.000 1.538 72 R CA -0.048 55.990 56.100 -0.103 0.000 1.166 72 R CB -0.539 29.686 30.300 -0.125 0.000 1.201 72 R HN 0.384 8.593 8.270 -0.103 0.000 0.606 73 V N 6.457 126.377 119.914 0.010 0.000 2.385 73 V HA 0.099 4.279 4.120 0.100 0.000 0.269 73 V C 0.492 176.618 176.094 0.054 0.000 1.043 73 V CA -1.137 61.205 62.300 0.071 0.000 0.906 73 V CB 0.334 32.214 31.823 0.096 0.000 0.995 73 V HN -0.331 7.828 8.190 -0.014 0.022 0.467 74 G N 8.480 117.318 108.800 0.064 0.000 3.058 74 G HA2 0.218 4.193 3.960 0.026 0.000 0.316 74 G HA3 0.218 4.197 3.960 0.033 0.000 0.316 74 G C -0.974 173.962 174.900 0.060 0.000 0.951 74 G CA -0.681 44.445 45.100 0.043 0.000 1.535 74 G HN 0.308 8.643 8.290 0.075 0.000 0.500 75 V N 4.949 124.898 119.914 0.059 0.000 2.583 75 V HA 0.281 4.644 4.120 0.091 -0.188 0.287 75 V C -0.238 175.870 176.094 0.022 0.000 1.051 75 V CA -0.776 61.557 62.300 0.055 0.000 1.010 75 V CB 0.429 32.269 31.823 0.029 0.000 0.988 75 V HN -0.451 7.766 8.190 0.046 0.000 0.478 76 Q N 7.698 127.505 119.800 0.011 0.000 2.321 76 Q HA 0.379 4.724 4.340 0.009 0.000 0.270 76 Q C -1.790 174.206 176.000 -0.006 0.000 1.032 76 Q CA -1.322 54.483 55.803 0.004 0.000 0.784 76 Q CB 3.004 31.744 28.738 0.003 0.000 1.264 76 Q HN 0.191 8.469 8.270 0.014 0.000 0.448 77 V N 4.133 124.056 119.914 0.015 0.000 2.370 77 V HA 0.659 4.964 4.120 0.016 -0.176 0.279 77 V C -1.226 174.929 176.094 0.102 0.000 1.029 77 V CA -2.443 59.885 62.300 0.047 0.000 0.870 77 V CB 0.164 32.020 31.823 0.054 0.000 0.984 77 V HN 0.247 8.450 8.190 0.021 0.000 0.451 78 L N 5.650 126.937 121.223 0.107 0.000 2.365 78 L HA 0.511 4.916 4.340 0.109 0.000 0.273 78 L C -1.839 175.080 176.870 0.081 0.000 1.000 78 L CA -1.485 53.408 54.840 0.088 0.000 0.819 78 L CB 3.983 46.045 42.059 0.004 0.000 1.284 78 L HN -0.218 8.057 8.230 0.075 0.000 0.418 79 D N 3.926 124.329 120.400 0.004 0.000 2.344 79 D HA 0.037 4.198 4.640 -0.798 0.000 0.253 79 D C -0.396 175.730 176.300 -0.289 0.000 1.255 79 D CA -0.141 53.625 54.000 -0.389 0.000 0.894 79 D CB -0.391 40.171 40.800 -0.396 0.000 1.067 79 D HN 0.357 8.765 8.370 0.063 0.000 0.492 80 R N 2.606 122.931 120.500 -0.292 0.000 2.064 80 R HA -0.077 4.179 4.340 -0.142 0.000 0.221 80 R C 0.653 176.836 176.300 -0.195 0.000 1.136 80 R CA 1.447 57.436 56.100 -0.185 0.000 0.980 80 R CB 0.728 30.953 30.300 -0.127 0.000 0.876 80 R HN 0.400 8.460 8.270 -0.349 0.000 0.437 81 K N -1.490 118.763 120.400 -0.245 0.000 2.210 81 K HA 0.122 4.358 4.320 -0.140 0.000 0.236 81 K C -0.412 176.056 176.600 -0.219 0.000 1.016 81 K CA -1.073 55.100 56.287 -0.190 0.000 0.913 81 K CB 0.685 33.093 32.500 -0.154 0.000 1.141 81 K HN -0.523 7.547 8.250 -0.300 0.000 0.462 82 D N -0.358 119.967 120.400 -0.125 0.000 2.676 82 D HA -0.046 4.528 4.640 -0.111 0.000 0.239 82 D C -0.861 175.417 176.300 -0.036 0.000 1.213 82 D CA -0.115 53.835 54.000 -0.084 0.000 0.835 82 D CB -1.033 39.745 40.800 -0.037 0.000 1.009 82 D HN 0.296 8.611 8.370 -0.092 0.000 0.479 83 G N -2.585 106.173 108.800 -0.070 0.000 4.187 83 G HA2 -0.031 4.201 3.960 0.150 0.000 0.174 83 G HA3 -0.031 3.981 3.960 0.086 0.000 0.174 83 G C -1.795 173.174 174.900 0.114 0.000 0.947 83 G CA 0.422 45.564 45.100 0.069 0.000 0.940 83 G HN -0.755 7.301 8.290 -0.188 0.121 0.410 84 S N -0.788 114.893 115.700 -0.031 0.000 2.722 84 S HA 0.295 4.908 4.470 0.238 0.000 0.292 84 S C -1.504 173.014 174.600 -0.136 0.000 1.135 84 S CA -1.897 56.329 58.200 0.043 0.000 1.003 84 S CB 1.487 64.648 63.200 -0.064 0.000 1.067 84 S HN -0.477 7.768 8.310 -0.108 0.000 0.546 85 F N -1.786 118.151 119.950 -0.021 0.000 2.629 85 F HA 0.274 4.800 4.527 -0.001 0.000 0.316 85 F C -1.830 173.996 175.800 0.044 0.000 1.081 85 F CA -0.901 57.097 58.000 -0.002 0.000 0.954 85 F CB 4.826 43.818 39.000 -0.012 0.000 1.337 85 F HN -0.383 8.101 8.300 0.307 0.000 0.474 86 I N -0.335 120.328 120.570 0.156 0.000 2.474 86 I HA 0.460 4.662 4.170 0.052 0.000 0.294 86 I C -2.220 173.824 176.117 -0.121 0.000 1.005 86 I CA -1.967 59.340 61.300 0.012 0.000 1.113 86 I CB 3.679 41.632 38.000 -0.079 0.000 1.289 86 I HN 0.060 8.358 8.210 0.148 0.000 0.436 87 V N 8.495 128.229 119.914 -0.301 0.000 2.357 87 V HA 0.262 4.247 4.120 -0.225 0.000 0.284 87 V C -2.020 173.947 176.094 -0.211 0.000 1.018 87 V CA -0.979 61.101 62.300 -0.367 0.000 0.841 87 V CB 0.950 32.263 31.823 -0.850 0.000 0.991 87 V HN -0.204 7.772 8.190 -0.357 0.000 0.437 88 R N 5.373 125.819 120.500 -0.090 0.000 2.711 88 R HA 0.538 4.928 4.340 0.083 0.000 0.284 88 R C -1.996 174.377 176.300 0.122 0.000 0.968 88 R CA -1.830 54.281 56.100 0.018 0.000 0.924 88 R CB 2.968 33.241 30.300 -0.046 0.000 1.162 88 R HN -0.287 7.930 8.270 -0.088 0.000 0.465 89 Y N 0.030 120.289 120.300 -0.067 0.000 2.581 89 Y HA 0.405 4.927 4.550 -0.047 0.000 0.337 89 Y C -2.174 173.691 175.900 -0.059 0.000 1.108 89 Y CA -1.586 56.480 58.100 -0.058 0.000 1.033 89 Y CB 2.673 41.096 38.460 -0.061 0.000 1.318 89 Y HN 0.070 8.481 8.280 0.218 0.000 0.459 90 R N 2.810 123.106 120.500 -0.340 0.000 2.670 90 R HA 0.379 4.332 4.340 -0.644 0.000 0.289 90 R C -1.706 174.392 176.300 -0.337 0.000 0.965 90 R CA -0.999 54.844 56.100 -0.427 0.000 0.899 90 R CB 2.830 33.044 30.300 -0.144 0.000 1.173 90 R HN 0.364 8.594 8.270 -0.066 0.000 0.456 91 M N 3.733 123.079 119.600 -0.423 0.000 2.277 91 M HA 0.287 4.760 4.480 -0.011 0.000 0.282 91 M C -2.054 174.092 176.300 -0.256 0.000 1.074 91 M CA 0.758 55.946 55.300 -0.187 0.000 0.954 91 M CB 2.583 35.119 32.600 -0.106 0.000 1.672 91 M HN 0.240 8.179 8.290 -0.585 0.000 0.471 92 Y N 3.303 123.593 120.300 -0.018 0.000 2.764 92 Y HA 0.208 4.754 4.550 -0.006 0.000 0.350 92 Y C -0.991 174.927 175.900 0.031 0.000 0.982 92 Y CA -0.231 57.870 58.100 0.001 0.000 1.431 92 Y CB -0.004 38.455 38.460 -0.002 0.000 1.326 92 Y HN 0.107 8.526 8.280 0.232 0.000 0.550 93 A N -1.084 121.812 122.820 0.126 0.000 2.594 93 A HA 0.234 4.628 4.320 0.124 0.000 0.291 93 A C -1.129 176.528 177.584 0.121 0.000 1.105 93 A CA -0.737 51.375 52.037 0.125 0.000 0.694 93 A CB 1.296 20.375 19.000 0.132 0.000 1.291 93 A HN -0.521 7.604 8.150 0.072 0.069 0.410 94 S N -0.060 115.707 115.700 0.112 0.000 2.563 94 S HA -0.099 4.430 4.470 0.099 0.000 0.294 94 S C -0.766 173.942 174.600 0.181 0.000 1.279 94 S CA 0.450 58.717 58.200 0.112 0.000 1.069 94 S CB 0.238 63.483 63.200 0.076 0.000 0.828 94 S HN -0.142 8.228 8.310 0.101 0.000 0.497 95 Y N 7.014 127.338 120.300 0.040 0.000 2.447 95 Y HA 0.201 4.787 4.550 0.059 0.000 0.325 95 Y C -1.138 174.786 175.900 0.039 0.000 0.976 95 Y CA -1.214 56.916 58.100 0.051 0.000 1.280 95 Y CB 0.050 38.549 38.460 0.064 0.000 1.104 95 Y HN 0.279 8.658 8.280 0.165 0.000 0.486 96 K N 6.464 126.841 120.400 -0.038 0.000 2.287 96 K HA 0.164 4.270 4.320 -0.356 0.000 0.199 96 K C -1.945 174.580 176.600 -0.125 0.000 1.061 96 K CA -0.177 55.996 56.287 -0.189 0.000 0.976 96 K CB 1.128 33.597 32.500 -0.052 0.000 0.898 96 K HN 0.416 8.761 8.250 0.159 0.000 0.492 97 N N -3.501 115.283 118.700 0.139 0.000 2.554 97 N HA 0.106 4.997 4.740 0.251 0.000 0.271 97 N C -1.842 173.822 175.510 0.256 0.000 1.081 97 N CA -0.122 53.051 53.050 0.206 0.000 0.994 97 N CB 1.863 40.406 38.487 0.093 0.000 1.641 97 N HN -0.473 8.036 8.380 0.216 0.000 0.511 98 L N -1.055 120.322 121.223 0.257 0.000 2.303 98 L HA 0.288 4.687 4.340 0.098 0.000 0.266 98 L C -1.790 175.116 176.870 0.061 0.000 1.011 98 L CA -1.014 53.888 54.840 0.103 0.000 0.818 98 L CB 2.870 44.903 42.059 -0.043 0.000 1.326 98 L HN 0.305 8.729 8.230 0.323 0.000 0.435 99 K N 0.808 121.225 120.400 0.028 0.000 2.483 99 K HA 0.404 4.954 4.320 0.058 -0.195 0.256 99 K C -0.739 175.871 176.600 0.017 0.000 0.961 99 K CA -1.574 54.734 56.287 0.036 0.000 0.873 99 K CB 2.137 34.659 32.500 0.037 0.000 1.107 99 K HN 0.053 8.210 8.250 0.014 0.102 0.432 100 V N 8.611 128.547 119.914 0.037 0.000 2.488 100 V HA 0.144 4.402 4.120 -0.019 -0.149 0.277 100 V C -1.153 174.982 176.094 0.068 0.000 1.046 100 V CA 0.184 62.495 62.300 0.020 0.000 0.986 100 V CB 0.655 32.446 31.823 -0.054 0.000 0.989 100 V HN -0.092 8.144 8.190 0.076 0.000 0.475 101 E N 7.980 128.201 120.200 0.035 0.000 2.244 101 E HA 0.342 4.721 4.350 0.048 0.000 0.260 101 E C -1.871 174.724 176.600 -0.008 0.000 0.884 101 E CA -1.321 55.092 56.400 0.021 0.000 0.777 101 E CB 3.326 33.031 29.700 0.009 0.000 1.197 101 E HN 0.038 8.410 8.360 0.020 0.000 0.416 102 I N 5.159 125.710 120.570 -0.031 0.000 2.389 102 I HA 0.340 4.661 4.170 0.026 -0.136 0.288 102 I C -1.008 175.043 176.117 -0.110 0.000 0.999 102 I CA -0.871 60.421 61.300 -0.014 0.000 1.129 102 I CB 2.001 40.020 38.000 0.031 0.000 1.288 102 I HN 0.484 8.686 8.210 -0.014 0.000 0.444 103 K N 5.551 125.917 120.400 -0.057 0.000 2.444 103 K HA 0.553 4.939 4.320 -0.101 -0.127 0.252 103 K C -2.088 174.608 176.600 0.159 0.000 0.993 103 K CA -1.585 54.663 56.287 -0.066 0.000 0.847 103 K CB 4.530 36.913 32.500 -0.196 0.000 1.340 103 K HN -0.011 8.244 8.250 0.008 0.000 0.446 104 F N 0.997 120.940 119.950 -0.012 0.000 2.745 104 F HA 0.420 4.899 4.527 -0.080 0.000 0.343 104 F C -1.379 174.376 175.800 -0.074 0.000 1.196 104 F CA -0.928 57.045 58.000 -0.044 0.000 1.021 104 F CB 1.659 40.657 39.000 -0.003 0.000 1.297 104 F HN 0.367 8.701 8.300 0.152 0.057 0.486 105 Q N 5.917 125.339 119.800 -0.630 0.000 2.457 105 Q HA -0.379 3.707 4.340 -0.422 0.000 0.283 105 Q C 0.061 175.872 176.000 -0.315 0.000 1.234 105 Q CA 0.369 55.815 55.803 -0.594 0.000 0.877 105 Q CB -0.665 27.483 28.738 -0.983 0.000 1.250 105 Q HN 0.583 8.605 8.270 -0.414 0.000 0.481 106 G N -3.950 104.743 108.800 -0.178 0.000 2.171 106 G HA2 -0.308 3.619 3.960 -0.056 0.000 0.238 106 G HA3 -0.308 3.604 3.960 -0.081 0.000 0.238 106 G C -1.786 173.105 174.900 -0.015 0.000 1.039 106 G CA -0.082 44.970 45.100 -0.080 0.000 0.759 106 G HN -0.122 8.054 8.290 -0.168 0.014 0.501 107 Q N -1.950 117.861 119.800 0.018 0.000 2.275 107 Q HA 0.155 4.578 4.340 0.138 0.000 0.258 107 Q C -1.374 174.727 176.000 0.168 0.000 0.960 107 Q CA -1.516 54.361 55.803 0.124 0.000 0.801 107 Q CB 3.086 31.919 28.738 0.159 0.000 1.302 107 Q HN -0.283 7.966 8.270 -0.016 0.012 0.433 108 H N 5.847 124.968 119.070 0.084 0.000 2.928 108 H HA -0.181 4.594 4.556 0.085 -0.168 0.338 108 H C 0.068 175.457 175.328 0.101 0.000 1.047 108 H CA 2.302 58.396 56.048 0.077 0.000 1.435 108 H CB 0.706 30.484 29.762 0.026 0.000 1.428 108 H HN 0.402 8.895 8.280 0.355 0.000 0.590 109 V N 4.195 124.209 119.914 0.167 0.000 2.436 109 V HA -0.167 4.036 4.120 0.145 0.004 0.240 109 V C -0.194 175.964 176.094 0.108 0.000 1.040 109 V CA 1.255 63.633 62.300 0.129 0.000 1.052 109 V CB 0.458 32.322 31.823 0.068 0.000 0.707 109 V HN -0.249 8.002 8.190 0.101 0.000 0.469 110 A N -3.807 119.083 122.820 0.117 0.000 2.468 110 A HA 0.213 4.600 4.320 0.112 0.000 0.277 110 A C 0.217 177.842 177.584 0.068 0.000 1.203 110 A CA -1.636 50.478 52.037 0.127 0.000 0.932 110 A CB 1.765 20.890 19.000 0.209 0.000 1.438 110 A HN -0.467 7.754 8.150 0.118 0.000 0.468 111 K N 0.584 120.973 120.400 -0.018 0.000 3.233 111 K HA 0.014 4.245 4.320 -0.147 0.000 0.283 111 K C -0.983 175.246 176.600 -0.619 0.000 1.209 111 K CA -0.838 55.307 56.287 -0.236 0.000 1.197 111 K CB -2.579 29.812 32.500 -0.182 0.000 1.431 111 K HN 0.115 8.437 8.250 0.119 0.000 0.326 112 S N 0.674 116.170 115.700 -0.340 0.000 2.652 112 S HA 0.123 4.141 4.470 -0.754 0.000 0.270 112 S C -1.593 172.927 174.600 -0.134 0.000 1.243 112 S CA -1.119 56.899 58.200 -0.304 0.000 0.999 112 S CB 0.533 63.762 63.200 0.050 0.000 0.973 112 S HN -0.336 7.837 8.310 -0.046 0.108 0.544 113 P HA 0.254 4.879 4.420 -0.011 -0.212 0.275 113 P C -1.542 175.600 177.300 -0.263 0.000 1.270 113 P CA -0.292 62.757 63.100 -0.085 0.000 0.791 113 P CB 0.982 32.679 31.700 -0.005 0.000 1.089 114 Y N -2.159 118.124 120.300 -0.029 0.000 2.388 114 Y HA 0.118 4.647 4.550 -0.034 0.000 0.328 114 Y C -0.652 175.233 175.900 -0.026 0.000 0.963 114 Y CA -0.590 57.485 58.100 -0.043 0.000 1.240 114 Y CB 1.838 40.246 38.460 -0.086 0.000 1.118 114 Y HN -0.388 7.961 8.280 0.116 0.000 0.484 115 I N 5.145 125.780 120.570 0.107 0.000 2.291 115 I HA 0.100 4.315 4.170 0.076 0.000 0.292 115 I C -0.628 175.539 176.117 0.084 0.000 1.064 115 I CA -1.542 59.804 61.300 0.076 0.000 1.269 115 I CB -1.167 36.855 38.000 0.037 0.000 1.418 115 I HN 0.515 8.765 8.210 0.067 0.000 0.485 116 L N 10.143 131.416 121.223 0.084 0.000 2.337 116 L HA 0.262 4.638 4.340 0.060 0.000 0.269 116 L C -1.630 175.274 176.870 0.056 0.000 1.018 116 L CA -0.606 54.275 54.840 0.068 0.000 0.876 116 L CB -0.870 41.230 42.059 0.068 0.000 1.236 116 L HN 0.454 8.738 8.230 0.090 0.000 0.436 117 K N 2.389 122.810 120.400 0.036 0.000 2.502 117 K HA 0.298 4.626 4.320 0.012 0.000 0.257 117 K C -0.589 176.016 176.600 0.008 0.000 0.938 117 K CA -0.651 55.647 56.287 0.019 0.000 0.819 117 K CB 1.596 34.109 32.500 0.022 0.000 1.333 117 K HN 0.044 8.314 8.250 0.035 0.000 0.434 118 G N 2.160 110.958 108.800 -0.004 0.000 3.436 118 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.685 118 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.685 118 G C -0.657 174.239 174.900 -0.008 0.000 1.039 118 G CA -0.577 44.519 45.100 -0.006 0.000 0.879 118 G HN 0.245 8.528 8.290 -0.013 0.000 0.478 119 S N 5.842 121.533 115.700 -0.015 0.000 2.643 119 S HA -0.265 4.196 4.470 -0.015 0.000 0.329 119 S C 1.016 175.612 174.600 -0.007 0.000 1.193 119 S CA 1.319 59.510 58.200 -0.014 0.000 1.293 119 S CB 0.064 63.252 63.200 -0.018 0.000 1.205 119 S HN 0.280 8.579 8.310 -0.018 0.000 0.550 120 G N 5.784 114.582 108.800 -0.004 0.000 2.698 120 G HA2 -0.309 3.652 3.960 0.001 0.000 0.337 120 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.337 120 G C -2.582 172.318 174.900 -0.000 0.000 1.196 120 G CA -0.157 44.942 45.100 -0.001 0.000 0.965 120 G HN -0.230 8.058 8.290 -0.003 0.000 0.550 121 P HA 0.107 4.528 4.420 0.001 0.000 0.271 121 P C -1.466 175.833 177.300 -0.002 0.000 1.220 121 P CA -0.309 62.791 63.100 -0.001 0.000 0.768 121 P CB 0.737 32.436 31.700 -0.001 0.000 0.848 122 S N 2.691 118.391 115.700 -0.000 0.000 3.429 122 S HA -0.041 4.428 4.470 -0.002 0.000 0.237 122 S C 1.134 175.734 174.600 -0.001 0.000 1.037 122 S CA 1.135 59.334 58.200 -0.001 0.000 0.806 122 S CB 0.513 63.713 63.200 0.000 0.000 0.882 122 S HN 0.176 8.487 8.310 0.000 0.000 0.556 123 S N 2.362 118.062 115.700 0.000 0.000 2.399 123 S HA -0.206 4.264 4.470 0.000 0.000 0.235 123 S C 1.160 175.760 174.600 -0.000 0.000 1.063 123 S CA 1.559 59.759 58.200 0.000 0.000 1.070 123 S CB -0.195 63.006 63.200 0.001 0.000 0.904 123 S HN 0.241 8.552 8.310 0.001 0.000 0.456 124 G N 0.000 108.800 108.800 -0.000 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 124 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 124 G HN 0.000 8.273 8.290 -0.000 0.017 0.925