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 3n1f_1_A DATA FIRST_RESID 43 DATA SEQUENCE KLVPLAYKQF SPNVPEKTLG ASGRYEGKIA RSSERFKELT PNYNPDIIFK DATA SEQUENCE DEENTGADRL MTQRCKDRLN SLAISVMNQW PGVKLRVTEG WDEDGHHSEE DATA SEQUENCE SLHYEGRAVD ITTSDRDRNK YGLLARLAVE AGFDWVYYES KAHVHCSVKS DATA SEQUENCE E 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 43 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 43 K C 0.000 176.594 176.600 -0.010 0.000 0.988 43 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 43 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 44 L N 4.047 125.260 121.223 -0.017 0.000 2.295 44 L HA 0.175 4.510 4.340 -0.009 0.000 0.288 44 L C -1.075 175.794 176.870 -0.001 0.000 1.079 44 L CA -0.169 54.662 54.840 -0.015 0.000 0.830 44 L CB 0.319 42.355 42.059 -0.038 0.000 1.200 44 L HN -0.260 7.956 8.230 -0.024 0.000 0.438 45 V N 5.965 125.885 119.914 0.010 0.000 2.350 45 V HA 0.388 4.521 4.120 0.022 0.000 0.276 45 V C -1.666 174.450 176.094 0.037 0.000 1.028 45 V CA -3.503 58.810 62.300 0.021 0.000 0.860 45 V CB 1.710 33.544 31.823 0.018 0.000 0.990 45 V HN 0.267 8.463 8.190 0.010 0.000 0.453 46 P HA -0.093 4.482 4.420 0.077 -0.108 0.269 46 P C -1.025 176.331 177.300 0.094 0.000 1.215 46 P CA -0.432 62.718 63.100 0.082 0.000 0.780 46 P CB 0.468 32.233 31.700 0.108 0.000 0.898 47 L N -0.805 120.490 121.223 0.120 0.000 2.417 47 L HA -0.084 4.451 4.340 0.104 -0.132 0.268 47 L C 0.115 177.152 176.870 0.278 0.000 1.158 47 L CA -0.332 54.605 54.840 0.161 0.000 0.819 47 L CB 0.301 42.466 42.059 0.177 0.000 1.112 47 L HN -0.246 8.048 8.230 0.106 0.000 0.458 48 A N 0.816 123.742 122.820 0.177 0.000 2.304 48 A HA 0.028 4.444 4.320 0.160 0.000 0.271 48 A C -1.064 176.506 177.584 -0.022 0.000 1.091 48 A CA -1.075 51.032 52.037 0.117 0.000 0.812 48 A CB 1.165 20.180 19.000 0.025 0.000 1.056 48 A HN 0.201 8.745 8.150 0.105 -0.331 0.489 49 Y N 1.751 121.752 120.300 -0.498 0.000 2.810 49 Y HA -0.525 2.861 4.550 -1.940 0.000 0.332 49 Y C 0.209 175.868 175.900 -0.401 0.000 1.243 49 Y CA 1.493 59.023 58.100 -0.949 0.000 1.537 49 Y CB -0.232 37.818 38.460 -0.684 0.000 1.265 49 Y HN 0.033 8.239 8.280 -0.123 0.000 0.572 50 K N -0.035 119.920 120.400 -0.742 0.000 3.587 50 K HA -0.512 3.762 4.320 -0.251 -0.104 0.294 50 K C -1.141 175.482 176.600 0.039 0.000 1.279 50 K CA 1.348 57.414 56.287 -0.368 0.000 1.004 50 K CB -2.606 29.575 32.500 -0.532 0.000 1.276 50 K HN 0.530 8.343 8.250 -0.728 0.000 0.459 51 Q N -0.544 119.241 119.800 -0.026 0.000 2.352 51 Q HA -0.153 4.039 4.340 -0.247 0.000 0.260 51 Q C -1.333 174.719 176.000 0.086 0.000 0.976 51 Q CA 0.236 55.993 55.803 -0.075 0.000 0.881 51 Q CB 0.773 29.476 28.738 -0.057 0.000 1.235 51 Q HN -0.526 7.626 8.270 -0.070 0.076 0.419 52 F N -0.944 118.974 119.950 -0.052 0.000 2.563 52 F HA 1.066 5.590 4.527 -0.300 -0.178 0.316 52 F C -1.487 174.173 175.800 -0.234 0.000 1.076 52 F CA -3.140 54.682 58.000 -0.297 0.000 0.921 52 F CB 3.541 42.124 39.000 -0.695 0.000 1.209 52 F HN -0.198 7.626 8.300 -0.794 0.000 0.462 53 S N 0.104 115.728 115.700 -0.127 0.000 2.575 53 S HA 0.517 5.086 4.470 0.038 -0.075 0.278 53 S C -2.337 172.290 174.600 0.045 0.000 1.139 53 S CA -3.997 54.195 58.200 -0.013 0.000 0.954 53 S CB 2.348 65.541 63.200 -0.011 0.000 1.054 53 S HN 0.558 8.696 8.310 -0.288 0.000 0.483 54 P HA 0.021 4.518 4.420 0.128 0.000 0.270 54 P C -1.220 176.268 177.300 0.314 0.000 1.223 54 P CA 0.014 63.239 63.100 0.208 0.000 0.785 54 P CB 1.043 32.874 31.700 0.218 0.000 0.923 55 N N 1.724 120.535 118.700 0.185 0.000 3.245 55 N HA -0.043 4.889 4.740 0.129 -0.115 0.296 55 N C -1.127 174.581 175.510 0.329 0.000 1.254 55 N CA -0.732 52.399 53.050 0.134 0.000 1.190 55 N CB -0.966 37.454 38.487 -0.111 0.000 1.460 55 N HN 0.204 8.655 8.380 0.118 0.000 0.538 56 V N -2.057 118.201 119.914 0.574 0.000 3.181 56 V HA 0.718 5.037 4.120 0.332 0.000 0.308 56 V C -2.828 173.468 176.094 0.337 0.000 1.214 56 V CA -4.037 58.497 62.300 0.389 0.000 1.053 56 V CB 2.410 34.362 31.823 0.216 0.000 1.069 56 V HN -0.370 8.203 8.190 0.748 0.065 0.441 57 P HA 0.016 4.205 4.420 -0.385 0.000 0.268 57 P C 0.032 176.977 177.300 -0.591 0.000 1.204 57 P CA -0.254 62.679 63.100 -0.280 0.000 0.768 57 P CB 0.540 32.116 31.700 -0.207 0.000 0.842 58 E N 4.761 124.159 120.200 -1.337 0.000 2.114 58 E HA -0.449 2.409 4.350 -2.487 0.000 0.199 58 E C 1.066 177.221 176.600 -0.742 0.000 1.008 58 E CA 3.860 59.183 56.400 -1.796 0.000 0.810 58 E CB 0.061 28.514 29.700 -2.079 0.000 0.739 58 E HN 0.558 8.029 8.360 -1.482 0.000 0.456 59 K N -4.877 115.224 120.400 -0.498 0.000 2.437 59 K HA 0.052 4.424 4.320 -0.228 -0.188 0.198 59 K C 0.129 176.630 176.600 -0.165 0.000 1.024 59 K CA -0.499 55.631 56.287 -0.262 0.000 1.148 59 K CB -0.405 31.974 32.500 -0.202 0.000 0.860 59 K HN -0.159 7.763 8.250 -0.515 0.019 0.515 60 T N -2.169 112.283 114.554 -0.170 0.000 2.849 60 T HA 0.007 4.316 4.350 -0.068 0.000 0.284 60 T C 0.890 175.561 174.700 -0.048 0.000 1.004 60 T CA -1.267 60.783 62.100 -0.083 0.000 1.021 60 T CB 1.608 70.443 68.868 -0.054 0.000 1.013 60 T HN -0.537 7.510 8.240 -0.228 0.056 0.527 61 L N -0.055 121.156 121.223 -0.019 0.000 2.127 61 L HA -0.333 4.004 4.340 -0.006 0.000 0.211 61 L C 1.830 178.709 176.870 0.015 0.000 1.089 61 L CA 2.567 57.406 54.840 -0.002 0.000 0.757 61 L CB -0.493 41.568 42.059 0.003 0.000 0.899 61 L HN 0.256 8.476 8.230 -0.016 0.000 0.434 62 G N -5.798 103.019 108.800 0.028 0.000 2.650 62 G HA2 -0.134 3.856 3.960 0.050 0.000 0.214 62 G HA3 -0.134 3.864 3.960 0.062 0.000 0.214 62 G C -0.728 174.223 174.900 0.086 0.000 1.136 62 G CA 0.128 45.261 45.100 0.055 0.000 0.789 62 G HN -0.051 8.232 8.290 0.023 0.021 0.536 63 A N 0.544 123.405 122.820 0.068 0.000 3.324 63 A HA 0.462 5.023 4.320 0.196 -0.123 0.196 63 A C -0.483 177.142 177.584 0.068 0.000 1.506 63 A CA -0.764 51.342 52.037 0.115 0.000 1.687 63 A CB 1.120 20.152 19.000 0.055 0.000 1.570 63 A HN -0.524 7.474 8.150 0.028 0.169 0.533 64 S N -0.928 114.772 115.700 0.000 0.000 2.548 64 S HA 0.119 4.623 4.470 0.057 0.000 0.215 64 S C 0.386 174.975 174.600 -0.017 0.000 0.976 64 S CA -0.064 58.146 58.200 0.016 0.000 0.908 64 S CB 0.750 63.969 63.200 0.031 0.000 0.781 64 S HN -0.187 8.065 8.310 -0.096 0.000 0.519 65 G N 1.068 109.839 108.800 -0.049 0.000 2.796 65 G HA2 -0.455 3.636 3.960 -0.041 0.000 0.226 65 G HA3 -0.455 3.495 3.960 -0.016 0.000 0.226 65 G C -1.791 173.090 174.900 -0.032 0.000 1.381 65 G CA -0.401 44.678 45.100 -0.036 0.000 0.867 65 G HN -0.545 7.703 8.290 -0.071 0.000 0.552 66 R N -0.284 120.212 120.500 -0.007 0.000 2.582 66 R HA -0.010 4.338 4.340 0.014 0.000 0.271 66 R C -0.304 176.044 176.300 0.081 0.000 1.078 66 R CA -0.256 55.858 56.100 0.025 0.000 1.127 66 R CB 0.989 31.304 30.300 0.025 0.000 1.038 66 R HN 0.073 8.339 8.270 -0.006 0.000 0.500 67 Y N 3.940 124.222 120.300 -0.031 0.000 2.526 67 Y HA -0.146 4.536 4.550 0.004 -0.130 0.330 67 Y C 0.268 176.176 175.900 0.013 0.000 1.156 67 Y CA 0.064 58.163 58.100 -0.002 0.000 1.419 67 Y CB -0.017 38.447 38.460 0.007 0.000 1.250 67 Y HN 0.401 8.811 8.280 0.217 0.000 0.540 68 E N 6.442 126.455 120.200 -0.312 0.000 2.498 68 E HA 0.137 4.393 4.350 -0.157 0.000 0.203 68 E C -1.235 175.121 176.600 -0.405 0.000 1.013 68 E CA -0.322 55.922 56.400 -0.260 0.000 0.927 68 E CB 1.083 30.699 29.700 -0.141 0.000 1.012 68 E HN 0.298 8.804 8.360 -0.371 -0.368 0.482 69 G N -0.622 107.618 108.800 -0.932 0.000 2.528 69 G HA2 -0.200 3.371 3.960 -0.648 0.000 0.681 69 G HA3 -0.200 3.566 3.960 -0.324 0.000 0.681 69 G C -1.612 173.027 174.900 -0.436 0.000 1.340 69 G CA -0.793 43.917 45.100 -0.650 0.000 0.855 69 G HN -0.825 6.461 8.290 -1.673 0.000 0.649 70 K N 2.266 122.622 120.400 -0.074 0.000 2.448 70 K HA -0.157 4.345 4.320 0.302 0.000 0.278 70 K C -0.628 176.067 176.600 0.158 0.000 1.009 70 K CA 0.877 57.269 56.287 0.175 0.000 0.995 70 K CB 0.622 33.221 32.500 0.166 0.000 0.917 70 K HN 0.106 8.364 8.250 0.013 0.000 0.481 71 I N 7.064 127.820 120.570 0.310 0.000 2.328 71 I HA 0.103 4.404 4.170 0.219 0.000 0.287 71 I C -1.736 174.684 176.117 0.506 0.000 1.012 71 I CA -0.761 60.745 61.300 0.343 0.000 1.195 71 I CB 0.839 39.034 38.000 0.325 0.000 1.350 71 I HN 0.333 8.797 8.210 0.423 0.000 0.464 72 A N 6.629 129.629 122.820 0.300 0.000 2.279 72 A HA 0.300 4.875 4.320 0.424 0.000 0.303 72 A C 0.386 178.022 177.584 0.088 0.000 1.108 72 A CA -1.306 50.893 52.037 0.269 0.000 0.830 72 A CB 1.732 20.796 19.000 0.106 0.000 1.106 72 A HN 0.486 8.756 8.150 0.201 0.000 0.493 73 R N 1.265 121.725 120.500 -0.068 0.000 2.139 73 R HA -0.316 2.862 4.340 -1.935 0.000 0.243 73 R C 0.354 176.189 176.300 -0.775 0.000 1.145 73 R CA 2.833 58.417 56.100 -0.859 0.000 0.976 73 R CB -0.084 29.965 30.300 -0.418 0.000 0.866 73 R HN 0.759 9.101 8.270 0.120 0.000 0.449 74 S N -3.624 111.900 115.700 -0.293 0.000 2.575 74 S HA 0.011 4.364 4.470 -0.194 0.000 0.215 74 S C 0.058 174.617 174.600 -0.069 0.000 0.966 74 S CA 0.177 58.277 58.200 -0.166 0.000 0.911 74 S CB 0.007 63.152 63.200 -0.092 0.000 0.780 74 S HN -0.340 7.839 8.310 -0.185 0.021 0.514 75 S N 3.062 118.743 115.700 -0.031 0.000 2.632 75 S HA 0.088 4.567 4.470 0.016 0.000 0.267 75 S C 1.472 176.109 174.600 0.062 0.000 1.276 75 S CA -0.529 57.689 58.200 0.030 0.000 0.998 75 S CB 1.689 64.924 63.200 0.059 0.000 0.953 75 S HN -0.466 7.650 8.310 -0.053 0.162 0.547 76 E N 2.366 122.592 120.200 0.043 0.000 2.153 76 E HA -0.306 4.068 4.350 0.040 0.000 0.194 76 E C 1.816 178.443 176.600 0.046 0.000 0.988 76 E CA 3.348 59.771 56.400 0.038 0.000 0.811 76 E CB -0.170 29.541 29.700 0.018 0.000 0.746 76 E HN 0.521 8.899 8.360 0.031 0.000 0.466 77 R N -2.002 118.528 120.500 0.051 0.000 2.280 77 R HA -0.136 4.304 4.340 0.007 -0.096 0.207 77 R C 2.058 178.381 176.300 0.039 0.000 1.043 77 R CA 1.640 57.760 56.100 0.033 0.000 1.006 77 R CB -0.474 29.843 30.300 0.028 0.000 0.885 77 R HN 0.120 8.406 8.270 0.053 0.015 0.467 78 F N 1.658 121.548 119.950 -0.099 0.000 2.333 78 F HA -0.287 4.089 4.527 -0.252 0.000 0.300 78 F C 0.596 176.287 175.800 -0.182 0.000 1.083 78 F CA 2.219 60.107 58.000 -0.186 0.000 1.395 78 F CB 0.193 39.087 39.000 -0.177 0.000 1.056 78 F HN -0.418 7.859 8.300 0.221 0.156 0.529 79 K N -0.292 120.053 120.400 -0.090 0.000 2.362 79 K HA -0.245 3.960 4.320 -0.192 0.000 0.200 79 K C 0.790 177.271 176.600 -0.198 0.000 1.046 79 K CA 1.882 58.080 56.287 -0.149 0.000 0.952 79 K CB -0.090 32.381 32.500 -0.049 0.000 0.753 79 K HN -0.699 7.511 8.250 0.005 0.043 0.466 80 E N -3.015 117.072 120.200 -0.188 0.000 2.489 80 E HA -0.054 4.216 4.350 -0.135 0.000 0.193 80 E C -0.400 176.069 176.600 -0.219 0.000 1.057 80 E CA 0.254 56.557 56.400 -0.160 0.000 0.866 80 E CB 0.225 29.863 29.700 -0.103 0.000 0.916 80 E HN -0.571 7.650 8.360 -0.168 0.038 0.500 81 L N -0.696 120.303 121.223 -0.373 0.000 2.307 81 L HA 0.304 4.614 4.340 -0.290 -0.144 0.282 81 L C -0.381 176.250 176.870 -0.397 0.000 1.051 81 L CA -0.866 53.722 54.840 -0.420 0.000 0.804 81 L CB 1.109 42.757 42.059 -0.687 0.000 1.197 81 L HN -0.814 7.080 8.230 -0.473 0.052 0.431 82 T N -0.937 113.458 114.554 -0.265 0.000 2.906 82 T HA 0.528 4.732 4.350 -0.244 0.000 0.295 82 T C -2.416 172.171 174.700 -0.188 0.000 1.061 82 T CA -3.740 58.235 62.100 -0.209 0.000 1.000 82 T CB 1.286 70.080 68.868 -0.124 0.000 1.103 82 T HN 0.115 8.226 8.240 -0.214 0.000 0.486 83 P HA 0.049 4.450 4.420 -0.325 -0.176 0.281 83 P C -1.393 175.749 177.300 -0.264 0.000 1.252 83 P CA -0.968 61.965 63.100 -0.279 0.000 0.778 83 P CB 0.409 31.942 31.700 -0.279 0.000 0.895 84 N N 2.304 120.791 118.700 -0.355 0.000 2.408 84 N HA 0.042 4.743 4.740 -0.065 0.000 0.257 84 N C -0.775 174.505 175.510 -0.383 0.000 1.064 84 N CA -0.933 51.998 53.050 -0.198 0.000 0.952 84 N CB 0.958 39.454 38.487 0.014 0.000 1.093 84 N HN 0.213 8.236 8.380 -0.412 0.109 0.490 85 Y N 4.676 124.964 120.300 -0.019 0.000 2.720 85 Y HA 0.078 4.618 4.550 -0.017 0.000 0.277 85 Y C -0.217 175.740 175.900 0.094 0.000 1.144 85 Y CA -1.178 56.928 58.100 0.011 0.000 1.221 85 Y CB 0.152 38.604 38.460 -0.013 0.000 1.163 85 Y HN 0.362 8.724 8.280 0.137 0.000 0.537 86 N N 3.392 122.241 118.700 0.247 0.000 2.411 86 N HA 0.069 4.908 4.740 0.165 0.000 0.265 86 N C -0.778 174.859 175.510 0.212 0.000 1.266 86 N CA -1.378 51.794 53.050 0.204 0.000 0.889 86 N CB 0.406 39.003 38.487 0.183 0.000 1.069 86 N HN -0.350 8.419 8.380 0.230 -0.251 0.476 87 P HA -0.043 4.470 4.420 0.156 0.000 0.226 87 P C -0.287 177.073 177.300 0.100 0.000 1.153 87 P CA 1.166 64.345 63.100 0.132 0.000 0.777 87 P CB 0.264 32.022 31.700 0.097 0.000 0.794 88 D N -2.234 118.217 120.400 0.086 0.000 2.363 88 D HA -0.045 4.626 4.640 0.051 0.000 0.226 88 D C -1.569 174.747 176.300 0.026 0.000 1.020 88 D CA 1.440 55.474 54.000 0.056 0.000 0.892 88 D CB 0.424 41.255 40.800 0.053 0.000 0.900 88 D HN -0.119 8.605 8.370 0.095 -0.297 0.531 89 I N -3.020 117.563 120.570 0.022 0.000 2.545 89 I HA 0.240 4.468 4.170 -0.145 -0.144 0.292 89 I C -0.865 175.152 176.117 -0.167 0.000 1.040 89 I CA -1.302 59.917 61.300 -0.135 0.000 1.068 89 I CB 3.220 41.063 38.000 -0.261 0.000 1.251 89 I HN -0.849 7.339 8.210 0.081 0.070 0.424 90 I N 6.055 126.481 120.570 -0.240 0.000 2.331 90 I HA 0.124 4.292 4.170 -0.003 0.000 0.292 90 I C -1.396 174.528 176.117 -0.321 0.000 0.998 90 I CA -0.623 60.593 61.300 -0.140 0.000 1.267 90 I CB 1.810 39.767 38.000 -0.072 0.000 1.386 90 I HN 0.330 8.396 8.210 -0.241 0.000 0.476 91 F N 5.511 125.472 119.950 0.019 0.000 2.411 91 F HA 0.384 5.056 4.527 0.012 -0.137 0.352 91 F C 1.231 177.043 175.800 0.019 0.000 1.123 91 F CA -0.468 57.540 58.000 0.014 0.000 1.044 91 F CB 1.213 40.215 39.000 0.003 0.000 1.135 91 F HN 0.250 8.717 8.300 0.278 0.000 0.461 92 K N 5.583 126.068 120.400 0.141 0.000 2.032 92 K HA -0.203 4.117 4.320 0.000 0.000 0.209 92 K C 0.310 176.974 176.600 0.107 0.000 1.048 92 K CA 1.136 57.477 56.287 0.091 0.000 0.927 92 K CB 0.167 32.698 32.500 0.052 0.000 0.712 92 K HN 0.304 nan 8.250 nan 0.000 0.441 93 D N -1.091 119.389 120.400 0.133 0.000 2.692 93 D HA -0.297 4.620 4.640 0.114 -0.209 0.233 93 D C 0.921 177.268 176.300 0.078 0.000 1.172 93 D CA 0.939 55.006 54.000 0.111 0.000 0.636 93 D CB -0.697 40.170 40.800 0.111 0.000 1.028 93 D HN -0.252 8.475 8.370 0.160 -0.260 0.419 94 E N -1.929 118.309 120.200 0.064 0.000 2.333 94 E HA -0.295 4.079 4.350 0.040 0.000 0.198 94 E C 0.209 176.836 176.600 0.044 0.000 1.007 94 E CA 2.434 58.859 56.400 0.043 0.000 0.845 94 E CB -0.818 28.897 29.700 0.025 0.000 0.766 94 E HN 0.521 8.920 8.360 0.065 0.000 0.507 95 E N -1.535 118.699 120.200 0.057 0.000 2.208 95 E HA -0.150 4.227 4.350 0.046 0.000 0.193 95 E C -0.035 176.600 176.600 0.058 0.000 0.988 95 E CA 0.385 56.819 56.400 0.057 0.000 0.828 95 E CB -0.228 29.514 29.700 0.071 0.000 0.763 95 E HN -0.124 8.241 8.360 0.067 0.035 0.478 96 N N -3.264 115.474 118.700 0.063 0.000 2.740 96 N HA -0.347 4.565 4.740 0.065 -0.133 0.248 96 N C -0.519 175.032 175.510 0.070 0.000 1.062 96 N CA 1.438 54.526 53.050 0.062 0.000 0.704 96 N CB -1.432 37.084 38.487 0.049 0.000 0.968 96 N HN -0.232 8.114 8.380 0.066 0.073 0.547 97 T N -7.432 107.173 114.554 0.086 0.000 2.986 97 T HA 0.232 4.639 4.350 0.094 0.000 0.264 97 T C 0.828 175.596 174.700 0.114 0.000 0.964 97 T CA -0.955 61.208 62.100 0.105 0.000 0.895 97 T CB 1.487 70.435 68.868 0.134 0.000 1.163 97 T HN -0.485 8.001 8.240 0.089 -0.192 0.517 98 G N 1.110 109.963 108.800 0.088 0.000 2.159 98 G HA2 -0.416 3.537 3.960 -0.012 0.000 0.256 98 G HA3 -0.416 3.559 3.960 0.025 0.000 0.256 98 G C 0.521 175.460 174.900 0.065 0.000 0.977 98 G CA 0.771 45.891 45.100 0.035 0.000 0.652 98 G HN -0.197 8.588 8.290 0.083 -0.445 0.531 99 A N 0.601 123.537 122.820 0.195 0.000 1.940 99 A HA -0.319 4.312 4.320 0.518 0.000 0.219 99 A C 1.133 178.896 177.584 0.297 0.000 1.176 99 A CA 2.759 55.024 52.037 0.380 0.000 0.631 99 A CB -0.323 18.902 19.000 0.375 0.000 0.814 99 A HN -0.668 7.550 8.150 0.189 0.045 0.446 100 D N -3.352 117.155 120.400 0.179 0.000 2.218 100 D HA -0.234 4.627 4.640 0.249 -0.072 0.204 100 D C 2.192 178.563 176.300 0.118 0.000 0.976 100 D CA 3.053 57.180 54.000 0.212 0.000 0.853 100 D CB -0.516 40.455 40.800 0.285 0.000 0.939 100 D HN 0.342 8.788 8.370 0.151 0.014 0.481 101 R N -2.360 117.984 120.500 -0.260 0.000 2.235 101 R HA -0.190 3.543 4.340 -1.013 0.000 0.213 101 R C 0.001 176.147 176.300 -0.257 0.000 1.059 101 R CA 1.267 56.977 56.100 -0.649 0.000 0.997 101 R CB 0.329 30.067 30.300 -0.936 0.000 0.884 101 R HN -0.699 7.403 8.270 -0.247 0.020 0.462 102 L N -0.994 120.194 121.223 -0.059 0.000 2.305 102 L HA 0.091 4.489 4.340 -0.177 -0.164 0.281 102 L C -1.285 175.602 176.870 0.027 0.000 1.085 102 L CA -0.287 54.505 54.840 -0.081 0.000 0.813 102 L CB 0.774 42.741 42.059 -0.153 0.000 1.157 102 L HN -0.381 7.718 8.230 0.048 0.159 0.436 103 M N -2.574 116.994 119.600 -0.053 0.000 2.790 103 M HA 0.491 5.122 4.480 0.057 -0.117 0.272 103 M C -1.755 174.517 176.300 -0.047 0.000 1.168 103 M CA -0.568 54.740 55.300 0.012 0.000 0.829 103 M CB 3.604 36.252 32.600 0.079 0.000 1.675 103 M HN -0.137 8.077 8.290 -0.126 0.000 0.505 104 T N -4.090 110.452 114.554 -0.019 0.000 2.766 104 T HA 0.075 4.382 4.350 -0.071 0.000 0.295 104 T C 0.682 175.360 174.700 -0.037 0.000 1.024 104 T CA -0.649 61.426 62.100 -0.041 0.000 1.018 104 T CB 1.639 70.493 68.868 -0.023 0.000 1.002 104 T HN -0.041 8.207 8.240 0.014 0.000 0.532 105 Q N 0.668 120.440 119.800 -0.047 0.000 2.084 105 Q HA -0.264 4.051 4.340 -0.041 0.000 0.202 105 Q C 1.636 177.608 176.000 -0.047 0.000 0.978 105 Q CA 3.562 59.338 55.803 -0.043 0.000 0.844 105 Q CB -0.081 28.631 28.738 -0.044 0.000 0.898 105 Q HN 0.617 8.856 8.270 -0.051 0.000 0.426 106 R N -0.754 119.717 120.500 -0.050 0.000 2.092 106 R HA -0.297 3.995 4.340 -0.080 0.000 0.231 106 R C 1.876 178.111 176.300 -0.109 0.000 1.119 106 R CA 3.413 59.469 56.100 -0.073 0.000 0.970 106 R CB -0.181 30.085 30.300 -0.056 0.000 0.864 106 R HN -0.195 8.371 8.270 -0.042 -0.321 0.440 107 C N -0.026 119.241 119.300 -0.055 0.000 2.446 107 C HA -0.375 4.038 4.460 -0.079 0.000 0.277 107 C C 2.342 177.320 174.990 -0.020 0.000 1.275 107 C CA 2.985 61.990 59.018 -0.021 0.000 1.727 107 C CB -0.787 27.002 27.740 0.081 0.000 2.010 107 C HN -0.193 8.020 8.230 -0.028 0.000 0.486 108 K N 1.277 121.676 120.400 -0.002 0.000 2.032 108 K HA -0.245 4.075 4.320 0.000 0.000 0.209 108 K C 1.918 178.507 176.600 -0.017 0.000 1.048 108 K CA 2.269 58.567 56.287 0.019 0.000 0.927 108 K CB -0.288 32.218 32.500 0.008 0.000 0.712 108 K HN 0.180 nan 8.250 nan 0.000 0.441 109 D N -0.170 120.193 120.400 -0.062 0.000 2.104 109 D HA -0.254 4.358 4.640 -0.047 0.000 0.194 109 D C 2.468 178.687 176.300 -0.135 0.000 0.994 109 D CA 2.748 56.700 54.000 -0.079 0.000 0.830 109 D CB -0.116 40.634 40.800 -0.084 0.000 0.959 109 D HN -0.300 8.030 8.370 -0.066 0.000 0.452 110 R N -1.363 118.966 120.500 -0.284 0.000 2.092 110 R HA -0.138 3.989 4.340 -0.355 0.000 0.231 110 R C 2.562 178.695 176.300 -0.278 0.000 1.119 110 R CA 0.894 56.688 56.100 -0.510 0.000 0.970 110 R CB -0.601 28.936 30.300 -1.271 0.000 0.864 110 R HN -0.548 7.536 8.270 -0.310 0.000 0.440 111 L N 0.245 121.426 121.223 -0.069 0.000 2.093 111 L HA -0.306 4.281 4.340 0.412 0.000 0.208 111 L C 1.624 178.562 176.870 0.114 0.000 1.085 111 L CA 3.134 58.104 54.840 0.216 0.000 0.755 111 L CB -0.290 41.919 42.059 0.250 0.000 0.904 111 L HN 0.250 8.419 8.230 -0.102 0.000 0.435 112 N N -1.105 117.628 118.700 0.056 0.000 2.216 112 N HA -0.254 4.526 4.740 0.066 0.000 0.183 112 N C 2.568 178.100 175.510 0.037 0.000 1.017 112 N CA 2.877 55.958 53.050 0.051 0.000 0.861 112 N CB -0.782 37.728 38.487 0.039 0.000 0.986 112 N HN -0.023 8.374 8.380 0.028 0.000 0.428 113 S N 1.045 116.754 115.700 0.015 0.000 2.368 113 S HA -0.252 4.225 4.470 0.012 0.000 0.225 113 S C 1.916 176.543 174.600 0.044 0.000 1.030 113 S CA 3.231 61.440 58.200 0.014 0.000 0.999 113 S CB -0.292 62.900 63.200 -0.014 0.000 0.844 113 S HN -0.524 7.781 8.310 -0.009 0.000 0.459 114 L N 2.218 123.494 121.223 0.088 0.000 2.083 114 L HA -0.148 4.254 4.340 0.102 0.000 0.209 114 L C 1.227 178.147 176.870 0.083 0.000 1.083 114 L CA 2.402 57.313 54.840 0.118 0.000 0.752 114 L CB -0.577 41.615 42.059 0.222 0.000 0.899 114 L HN -0.404 7.887 8.230 0.102 0.000 0.433 115 A N -0.485 122.377 122.820 0.071 0.000 1.908 115 A HA -0.375 3.975 4.320 0.049 0.000 0.218 115 A C 2.205 179.819 177.584 0.051 0.000 1.181 115 A CA 3.166 55.234 52.037 0.052 0.000 0.627 115 A CB -0.929 18.096 19.000 0.042 0.000 0.818 115 A HN -0.218 7.977 8.150 0.075 0.000 0.445 116 I N -2.153 118.442 120.570 0.042 0.000 2.179 116 I HA -0.494 3.694 4.170 0.031 0.000 0.242 116 I C 1.482 177.612 176.117 0.022 0.000 1.088 116 I CA 3.925 65.243 61.300 0.030 0.000 1.357 116 I CB -0.113 37.899 38.000 0.020 0.000 1.051 116 I HN -0.651 7.581 8.210 0.041 0.003 0.409 117 S N 0.208 115.919 115.700 0.019 0.000 2.428 117 S HA -0.246 4.207 4.470 -0.028 0.000 0.230 117 S C 2.206 176.796 174.600 -0.017 0.000 1.014 117 S CA 3.415 61.608 58.200 -0.011 0.000 0.957 117 S CB -0.870 62.322 63.200 -0.013 0.000 0.784 117 S HN -0.542 7.786 8.310 0.029 0.000 0.499 118 V N 3.303 123.253 119.914 0.060 0.000 2.307 118 V HA -0.529 3.704 4.120 0.188 0.000 0.245 118 V C 1.529 177.723 176.094 0.166 0.000 1.045 118 V CA 4.303 66.706 62.300 0.170 0.000 1.024 118 V CB -0.306 31.651 31.823 0.224 0.000 0.651 118 V HN -0.197 8.026 8.190 0.071 0.010 0.449 119 M N -1.409 118.252 119.600 0.102 0.000 2.175 119 M HA -0.321 4.406 4.480 0.126 -0.170 0.264 119 M C 2.132 178.460 176.300 0.046 0.000 1.063 119 M CA 3.643 58.996 55.300 0.089 0.000 1.119 119 M CB 0.083 32.720 32.600 0.061 0.000 1.377 119 M HN -0.680 7.659 8.290 0.080 0.000 0.415 120 N N -1.950 116.748 118.700 -0.002 0.000 2.244 120 N HA -0.228 4.496 4.740 -0.026 0.000 0.183 120 N C 1.984 177.423 175.510 -0.119 0.000 1.016 120 N CA 2.371 55.393 53.050 -0.046 0.000 0.866 120 N CB -0.284 38.171 38.487 -0.054 0.000 0.980 120 N HN -0.383 7.996 8.380 -0.002 0.000 0.430 121 Q N -0.912 118.754 119.800 -0.223 0.000 2.096 121 Q HA -0.113 3.951 4.340 -0.460 0.000 0.197 121 Q C -0.294 175.411 176.000 -0.493 0.000 0.964 121 Q CA 2.162 57.640 55.803 -0.542 0.000 0.838 121 Q CB 1.171 29.241 28.738 -1.112 0.000 0.906 121 Q HN -0.554 7.510 8.270 -0.184 0.096 0.444 122 W N -1.821 119.482 121.300 0.005 0.000 2.453 122 W HA 0.450 5.113 4.660 0.004 0.000 0.310 122 W C -2.499 174.023 176.519 0.005 0.000 1.000 122 W CA -2.911 54.437 57.345 0.005 0.000 1.367 122 W CB 0.665 30.128 29.460 0.006 0.000 1.269 122 W HN -0.412 7.827 8.180 0.098 0.000 0.418 123 P HA -0.168 4.307 4.420 0.091 0.000 0.258 123 P C 0.534 177.901 177.300 0.113 0.000 1.172 123 P CA 1.628 64.796 63.100 0.113 0.000 0.762 123 P CB 0.012 31.759 31.700 0.079 0.000 0.764 124 G N 2.668 111.522 108.800 0.090 0.000 2.179 124 G HA2 -0.409 3.586 3.960 0.057 0.000 0.260 124 G HA3 -0.409 3.586 3.960 0.058 0.000 0.260 124 G C -0.768 174.174 174.900 0.069 0.000 0.977 124 G CA -0.066 45.074 45.100 0.068 0.000 0.641 124 G HN 0.462 8.802 8.290 0.084 0.000 0.533 125 V N 1.508 121.487 119.914 0.108 0.000 2.532 125 V HA 0.065 4.211 4.120 0.042 0.000 0.295 125 V C -1.469 174.686 176.094 0.102 0.000 1.041 125 V CA -0.653 61.700 62.300 0.090 0.000 0.926 125 V CB 1.789 33.680 31.823 0.113 0.000 0.992 125 V HN -0.314 7.908 8.190 0.150 0.058 0.457 126 K N 2.449 122.881 120.400 0.054 0.000 2.340 126 K HA 0.349 4.708 4.320 0.065 0.000 0.244 126 K C -1.685 174.923 176.600 0.013 0.000 0.973 126 K CA -1.917 54.395 56.287 0.041 0.000 0.828 126 K CB 3.856 36.365 32.500 0.016 0.000 1.226 126 K HN -0.024 8.242 8.250 0.026 0.000 0.437 127 L N 1.185 122.409 121.223 0.002 0.000 2.453 127 L HA -0.082 4.239 4.340 -0.033 0.000 0.272 127 L C -1.326 175.468 176.870 -0.126 0.000 1.182 127 L CA 0.865 55.677 54.840 -0.047 0.000 0.858 127 L CB 1.058 43.094 42.059 -0.038 0.000 1.120 127 L HN 0.607 8.846 8.230 0.015 0.000 0.474 128 R N 6.287 126.699 120.500 -0.147 0.000 2.561 128 R HA 0.721 5.111 4.340 -0.241 -0.194 0.297 128 R C -1.813 174.362 176.300 -0.210 0.000 0.969 128 R CA -1.770 54.218 56.100 -0.188 0.000 0.879 128 R CB 3.606 33.836 30.300 -0.117 0.000 1.178 128 R HN 0.325 8.515 8.270 -0.133 0.000 0.445 129 V N 8.266 128.014 119.914 -0.278 0.000 2.370 129 V HA 0.429 4.611 4.120 -0.139 -0.145 0.283 129 V C -0.062 176.000 176.094 -0.053 0.000 1.023 129 V CA -0.975 61.221 62.300 -0.174 0.000 0.857 129 V CB 1.548 33.245 31.823 -0.210 0.000 0.985 129 V HN 0.671 8.633 8.190 -0.380 0.000 0.443 130 T N 5.691 120.221 114.554 -0.040 0.000 2.976 130 T HA -0.076 4.277 4.350 0.005 0.000 0.257 130 T C 0.014 174.736 174.700 0.036 0.000 1.051 130 T CA 1.611 63.703 62.100 -0.013 0.000 1.141 130 T CB 0.842 69.669 68.868 -0.068 0.000 0.881 130 T HN 0.487 8.687 8.240 -0.067 0.000 0.461 131 E N -0.029 120.200 120.200 0.047 0.000 2.275 131 E HA 0.497 5.145 4.350 0.113 -0.229 0.270 131 E C -1.029 175.680 176.600 0.181 0.000 0.882 131 E CA -1.282 55.172 56.400 0.090 0.000 0.758 131 E CB 4.085 33.773 29.700 -0.019 0.000 1.195 131 E HN -1.005 7.371 8.360 0.027 0.000 0.419 132 G N 1.952 110.890 108.800 0.230 0.000 3.434 132 G HA2 0.507 4.751 3.960 0.273 0.000 0.197 132 G HA3 0.507 4.811 3.960 0.293 -0.168 0.197 132 G C -1.503 173.598 174.900 0.335 0.000 1.559 132 G CA -1.065 44.209 45.100 0.289 0.000 0.852 132 G HN -0.170 8.430 8.290 0.213 -0.183 0.682 133 W N 2.474 123.861 121.300 0.145 0.000 2.231 133 W HA 0.051 5.024 4.660 0.160 -0.216 0.341 133 W C -1.211 175.417 176.519 0.181 0.000 1.298 133 W CA 1.653 59.091 57.345 0.155 0.000 1.266 133 W CB 0.779 30.314 29.460 0.126 0.000 1.172 133 W HN -0.443 8.011 8.180 0.456 0.000 0.568 134 D N 4.193 124.232 120.400 -0.602 0.000 2.646 134 D HA 0.257 4.626 4.640 -0.451 0.000 0.245 134 D C -0.858 174.943 176.300 -0.832 0.000 1.099 134 D CA -1.477 52.200 54.000 -0.539 0.000 0.849 134 D CB 3.585 44.310 40.800 -0.125 0.000 1.448 134 D HN -0.493 7.504 8.370 -0.622 0.000 0.489 135 E N 2.848 122.621 120.200 -0.711 0.000 2.601 135 E HA 0.124 4.212 4.350 -0.437 0.000 0.219 135 E C -0.728 175.747 176.600 -0.208 0.000 0.964 135 E CA -0.521 55.596 56.400 -0.472 0.000 1.050 135 E CB 0.459 29.895 29.700 -0.440 0.000 1.068 135 E HN 0.313 8.325 8.360 -0.580 0.000 0.496 136 D N 0.586 120.908 120.400 -0.130 0.000 2.149 136 D HA -0.147 4.475 4.640 -0.031 0.000 0.201 136 D C 1.205 177.493 176.300 -0.020 0.000 0.972 136 D CA 1.682 55.663 54.000 -0.032 0.000 0.835 136 D CB 0.814 41.654 40.800 0.066 0.000 0.966 136 D HN -0.381 8.273 8.370 -0.143 -0.369 0.476 137 G N -1.021 107.762 108.800 -0.029 0.000 2.130 137 G HA2 -0.293 3.691 3.960 0.040 0.000 0.216 137 G HA3 -0.293 3.638 3.960 -0.049 0.000 0.216 137 G C -0.125 174.814 174.900 0.066 0.000 0.999 137 G CA 0.269 45.374 45.100 0.009 0.000 0.686 137 G HN -0.069 8.553 8.290 -0.017 -0.342 0.515 138 H N -2.978 116.090 119.070 -0.003 0.000 2.551 138 H HA 0.151 4.677 4.556 -0.049 0.000 0.271 138 H C 0.421 175.645 175.328 -0.173 0.000 0.984 138 H CA -0.707 55.269 56.048 -0.120 0.000 1.164 138 H CB 0.151 29.784 29.762 -0.215 0.000 1.437 138 H HN -0.063 7.938 8.280 -0.464 0.000 0.550 139 H N 1.419 120.429 119.070 -0.101 0.000 2.505 139 H HA 0.211 4.742 4.556 -0.041 0.000 0.358 139 H C 0.045 175.368 175.328 -0.009 0.000 1.304 139 H CA -0.492 55.485 56.048 -0.120 0.000 1.393 139 H CB 1.308 30.824 29.762 -0.409 0.000 1.591 139 H HN -0.583 7.599 8.280 -0.080 0.050 0.595 140 S N -0.401 115.359 115.700 0.101 0.000 2.566 140 S HA -0.125 4.378 4.470 0.055 0.000 0.280 140 S C -0.108 174.524 174.600 0.054 0.000 1.343 140 S CA 0.349 58.575 58.200 0.043 0.000 1.036 140 S CB 0.799 63.990 63.200 -0.014 0.000 0.866 140 S HN 0.146 8.526 8.310 0.117 0.000 0.526 141 E N 2.545 122.767 120.200 0.037 0.000 2.529 141 E HA -0.249 4.163 4.350 0.102 0.000 0.259 141 E C -0.207 176.302 176.600 -0.152 0.000 0.966 141 E CA 2.031 58.439 56.400 0.013 0.000 0.937 141 E CB 0.007 29.696 29.700 -0.019 0.000 0.923 141 E HN 0.172 8.547 8.360 0.026 0.000 0.468 142 E N -1.256 118.769 120.200 -0.291 0.000 2.694 142 E HA -0.323 2.850 4.350 -1.962 0.000 0.272 142 E C -1.030 175.075 176.600 -0.825 0.000 1.040 142 E CA 0.522 56.245 56.400 -1.128 0.000 0.809 142 E CB -1.109 28.037 29.700 -0.923 0.000 1.389 142 E HN 0.336 8.632 8.360 -0.105 0.000 0.413 143 S N -1.579 113.886 115.700 -0.392 0.000 2.549 143 S HA -0.081 4.237 4.470 -0.253 0.000 0.283 143 S C 1.630 176.132 174.600 -0.163 0.000 1.320 143 S CA 0.219 58.207 58.200 -0.353 0.000 1.058 143 S CB 0.680 63.512 63.200 -0.614 0.000 0.882 143 S HN -0.659 7.493 8.310 -0.229 0.021 0.498 144 L N 7.735 128.924 121.223 -0.056 0.000 2.353 144 L HA -0.254 4.212 4.340 0.210 0.000 0.220 144 L C 1.539 178.376 176.870 -0.054 0.000 1.133 144 L CA 2.512 57.378 54.840 0.043 0.000 0.798 144 L CB -0.489 41.579 42.059 0.015 0.000 0.922 144 L HN 0.583 8.771 8.230 -0.070 0.000 0.445 145 H N -0.468 118.471 119.070 -0.218 0.000 2.422 145 H HA -0.243 4.220 4.556 -0.154 0.000 0.298 145 H C 3.073 178.349 175.328 -0.087 0.000 1.098 145 H CA 3.720 59.587 56.048 -0.302 0.000 1.315 145 H CB -0.074 29.192 29.762 -0.826 0.000 1.382 145 H HN -0.418 7.656 8.280 -0.309 0.021 0.523 146 Y N -3.310 117.095 120.300 0.175 0.000 2.571 146 Y HA 0.073 4.629 4.550 0.009 0.000 0.294 146 Y C 0.260 176.377 175.900 0.362 0.000 1.141 146 Y CA -0.190 58.023 58.100 0.188 0.000 1.308 146 Y CB -0.961 37.646 38.460 0.245 0.000 1.002 146 Y HN -0.356 7.741 8.280 -0.091 0.128 0.551 147 E N -4.140 116.332 120.200 0.453 0.000 2.734 147 E HA 0.109 4.722 4.350 0.438 0.000 0.211 147 E C 0.435 177.213 176.600 0.297 0.000 0.991 147 E CA -1.521 55.092 56.400 0.356 0.000 1.065 147 E CB -0.662 29.130 29.700 0.153 0.000 1.047 147 E HN -0.778 7.662 8.360 0.363 0.137 0.470 148 G N 0.428 109.482 108.800 0.423 0.000 2.179 148 G HA2 -0.409 3.777 3.960 0.376 0.000 0.257 148 G HA3 -0.409 3.686 3.960 0.225 0.000 0.257 148 G C -0.053 174.927 174.900 0.133 0.000 1.010 148 G CA 0.982 46.258 45.100 0.293 0.000 0.736 148 G HN -0.220 8.281 8.290 0.524 0.103 0.513 149 R N -2.784 117.768 120.500 0.086 0.000 2.468 149 R HA 0.237 4.611 4.340 0.057 0.000 0.280 149 R C -2.096 174.187 176.300 -0.028 0.000 0.963 149 R CA -0.796 55.330 56.100 0.043 0.000 1.083 149 R CB 0.848 31.177 30.300 0.049 0.000 1.200 149 R HN -0.417 7.883 8.270 0.095 0.028 0.541 150 A N -3.171 119.552 122.820 -0.162 0.000 2.515 150 A HA 0.967 5.281 4.320 -0.316 -0.183 0.298 150 A C -2.171 175.194 177.584 -0.364 0.000 1.059 150 A CA -2.031 49.738 52.037 -0.447 0.000 0.698 150 A CB 3.406 21.845 19.000 -0.935 0.000 1.289 150 A HN -0.579 7.444 8.150 -0.124 0.052 0.404 151 V N -5.097 114.635 119.914 -0.304 0.000 2.789 151 V HA 0.892 5.293 4.120 0.125 -0.206 0.311 151 V C -1.611 174.469 176.094 -0.024 0.000 1.073 151 V CA -3.060 59.217 62.300 -0.039 0.000 0.921 151 V CB 3.465 35.269 31.823 -0.031 0.000 1.009 151 V HN 0.594 8.534 8.190 -0.417 0.000 0.426 152 D N 3.865 124.340 120.400 0.126 0.000 2.193 152 D HA 0.875 5.754 4.640 0.062 -0.202 0.244 152 D C -0.301 175.955 176.300 -0.074 0.000 1.064 152 D CA -0.622 53.387 54.000 0.014 0.000 0.845 152 D CB 2.354 43.047 40.800 -0.178 0.000 1.148 152 D HN -0.062 8.420 8.370 0.188 0.000 0.464 153 I N -3.484 117.025 120.570 -0.102 0.000 2.865 153 I HA 1.074 5.316 4.170 -0.159 -0.167 0.302 153 I C -1.734 174.209 176.117 -0.291 0.000 1.140 153 I CA -2.248 58.947 61.300 -0.176 0.000 1.021 153 I CB 4.578 42.462 38.000 -0.193 0.000 1.233 153 I HN 0.680 8.853 8.210 -0.062 0.000 0.427 154 T N -2.292 112.076 114.554 -0.309 0.000 2.804 154 T HA 0.518 4.342 4.350 -0.876 0.000 0.290 154 T C -0.922 173.643 174.700 -0.225 0.000 1.099 154 T CA -2.663 59.152 62.100 -0.475 0.000 1.011 154 T CB 2.726 71.408 68.868 -0.309 0.000 1.291 154 T HN 0.444 8.548 8.240 -0.227 0.000 0.523 155 T N -2.644 111.849 114.554 -0.102 0.000 2.874 155 T HA 0.436 4.850 4.350 -0.073 -0.108 0.281 155 T C 2.096 176.767 174.700 -0.050 0.000 0.994 155 T CA -1.702 60.353 62.100 -0.074 0.000 1.015 155 T CB 1.880 70.641 68.868 -0.178 0.000 1.028 155 T HN 0.181 8.428 8.240 0.012 0.000 0.523 156 S N 0.224 115.892 115.700 -0.053 0.000 2.447 156 S HA -0.264 4.184 4.470 -0.037 0.000 0.233 156 S C 1.025 175.605 174.600 -0.034 0.000 1.006 156 S CA 2.992 61.169 58.200 -0.037 0.000 0.957 156 S CB -0.311 62.874 63.200 -0.024 0.000 0.773 156 S HN 0.320 8.599 8.310 -0.051 0.000 0.507 157 D N -0.661 119.703 120.400 -0.059 0.000 2.339 157 D HA -0.015 4.598 4.640 -0.046 0.000 0.217 157 D C -0.041 176.228 176.300 -0.053 0.000 1.050 157 D CA -0.940 53.021 54.000 -0.065 0.000 0.856 157 D CB -1.037 39.702 40.800 -0.102 0.000 0.922 157 D HN -0.032 8.256 8.370 -0.085 0.031 0.518 158 R N -4.874 115.625 120.500 -0.001 0.000 3.610 158 R HA -0.506 3.957 4.340 0.206 0.000 0.274 158 R C -1.206 175.057 176.300 -0.062 0.000 1.123 158 R CA 0.833 56.973 56.100 0.067 0.000 0.747 158 R CB -3.050 27.276 30.300 0.043 0.000 1.149 158 R HN -0.406 7.806 8.270 0.011 0.065 0.471 159 D N -0.890 119.408 120.400 -0.170 0.000 2.344 159 D HA -0.004 4.476 4.640 -0.266 0.000 0.253 159 D C 1.018 176.920 176.300 -0.664 0.000 1.255 159 D CA -0.903 52.904 54.000 -0.321 0.000 0.894 159 D CB 0.654 41.270 40.800 -0.307 0.000 1.067 159 D HN -0.643 7.864 8.370 -0.145 -0.224 0.492 160 R N 5.422 125.500 120.500 -0.703 0.000 2.200 160 R HA -0.357 2.818 4.340 -1.941 0.000 0.234 160 R C 1.490 177.372 176.300 -0.697 0.000 1.127 160 R CA 2.959 58.455 56.100 -1.007 0.000 0.989 160 R CB -0.098 29.923 30.300 -0.465 0.000 0.869 160 R HN 0.161 8.152 8.270 -0.466 0.000 0.459 161 N N -3.507 114.948 118.700 -0.407 0.000 2.322 161 N HA 0.058 4.712 4.740 -0.142 0.000 0.194 161 N C 0.184 175.603 175.510 -0.151 0.000 1.126 161 N CA 0.690 53.618 53.050 -0.203 0.000 0.845 161 N CB -0.091 38.324 38.487 -0.121 0.000 0.976 161 N HN -0.319 8.098 8.380 -0.374 -0.262 0.475 162 K N -1.603 118.632 120.400 -0.276 0.000 2.393 162 K HA 0.104 4.417 4.320 -0.011 0.000 0.193 162 K C 0.794 177.433 176.600 0.064 0.000 1.026 162 K CA 1.245 57.431 56.287 -0.168 0.000 1.064 162 K CB 0.630 32.753 32.500 -0.627 0.000 0.833 162 K HN -0.190 7.639 8.250 -0.439 0.157 0.521 163 Y N -1.317 118.879 120.300 -0.175 0.000 2.395 163 Y HA -0.142 4.246 4.550 -0.270 0.000 0.293 163 Y C 1.948 177.555 175.900 -0.488 0.000 1.123 163 Y CA 1.117 59.011 58.100 -0.344 0.000 1.227 163 Y CB -1.048 37.135 38.460 -0.462 0.000 1.012 163 Y HN -0.643 7.514 8.280 -0.129 0.046 0.552 164 G N -0.772 107.946 108.800 -0.137 0.000 2.402 164 G HA2 -0.340 3.561 3.960 -0.149 0.000 0.216 164 G HA3 -0.340 3.812 3.960 0.190 -0.078 0.216 164 G C 1.196 176.128 174.900 0.052 0.000 1.162 164 G CA 2.007 47.102 45.100 -0.008 0.000 0.777 164 G HN 0.265 8.560 8.290 0.008 0.000 0.539 165 L N 1.505 122.811 121.223 0.139 0.000 2.131 165 L HA -0.020 4.388 4.340 0.114 0.000 0.206 165 L C 1.187 178.173 176.870 0.193 0.000 1.087 165 L CA 2.058 57.006 54.840 0.180 0.000 0.767 165 L CB 0.039 42.261 42.059 0.271 0.000 0.917 165 L HN -0.849 7.485 8.230 0.173 0.000 0.441 166 L N -0.119 121.265 121.223 0.268 0.000 2.042 166 L HA -0.471 4.046 4.340 0.294 0.000 0.210 166 L C 1.080 177.971 176.870 0.034 0.000 1.076 166 L CA 3.239 58.197 54.840 0.196 0.000 0.749 166 L CB -0.623 41.495 42.059 0.098 0.000 0.893 166 L HN -0.005 8.396 8.230 0.285 0.000 0.432 167 A N -2.020 120.772 122.820 -0.046 0.000 1.902 167 A HA -0.344 3.918 4.320 -0.097 0.000 0.217 167 A C 1.691 179.271 177.584 -0.007 0.000 1.181 167 A CA 2.965 54.959 52.037 -0.071 0.000 0.623 167 A CB -0.755 18.178 19.000 -0.111 0.000 0.818 167 A HN -0.058 8.043 8.150 -0.078 0.002 0.443 168 R N -0.935 119.577 120.500 0.020 0.000 2.081 168 R HA -0.258 4.099 4.340 0.029 0.000 0.235 168 R C 2.344 178.663 176.300 0.032 0.000 1.131 168 R CA 2.283 58.400 56.100 0.029 0.000 0.960 168 R CB -0.765 29.553 30.300 0.030 0.000 0.856 168 R HN -0.692 7.595 8.270 0.027 0.000 0.436 169 L N -2.009 119.234 121.223 0.033 0.000 2.079 169 L HA -0.374 3.977 4.340 0.018 0.000 0.210 169 L C 2.008 178.924 176.870 0.078 0.000 1.081 169 L CA 3.066 57.928 54.840 0.036 0.000 0.752 169 L CB -0.664 41.415 42.059 0.034 0.000 0.896 169 L HN 0.119 8.372 8.230 0.039 0.000 0.433 170 A N -1.324 121.544 122.820 0.080 0.000 1.930 170 A HA -0.314 4.162 4.320 0.262 0.000 0.217 170 A C 1.808 179.529 177.584 0.228 0.000 1.175 170 A CA 2.897 55.032 52.037 0.163 0.000 0.627 170 A CB -0.757 18.226 19.000 -0.028 0.000 0.815 170 A HN -0.298 7.779 8.150 0.045 0.100 0.443 171 V N -0.918 119.070 119.914 0.123 0.000 2.295 171 V HA -0.486 3.726 4.120 0.154 0.000 0.246 171 V C 2.802 178.958 176.094 0.103 0.000 1.049 171 V CA 3.920 66.291 62.300 0.118 0.000 1.024 171 V CB -0.158 31.706 31.823 0.069 0.000 0.648 171 V HN -0.373 7.864 8.190 0.078 0.000 0.447 172 E N -0.521 119.724 120.200 0.074 0.000 2.204 172 E HA -0.240 4.134 4.350 0.041 0.000 0.194 172 E C 1.207 177.835 176.600 0.048 0.000 0.989 172 E CA 1.979 58.407 56.400 0.048 0.000 0.824 172 E CB -0.674 29.041 29.700 0.025 0.000 0.756 172 E HN -0.252 8.148 8.360 0.067 0.000 0.477 173 A N -3.836 119.031 122.820 0.080 0.000 2.209 173 A HA -0.023 4.312 4.320 0.025 0.000 0.212 173 A C -0.126 177.452 177.584 -0.009 0.000 1.158 173 A CA 0.547 52.617 52.037 0.055 0.000 0.742 173 A CB 0.515 19.584 19.000 0.116 0.000 0.790 173 A HN -0.286 7.825 8.150 0.113 0.107 0.472 174 G N -4.204 104.614 108.800 0.030 0.000 2.148 174 G HA2 -0.291 3.681 3.960 0.021 0.000 0.203 174 G HA3 -0.291 3.630 3.960 -0.066 0.000 0.203 174 G C -0.188 174.690 174.900 -0.037 0.000 0.993 174 G CA -0.360 44.730 45.100 -0.017 0.000 0.661 174 G HN -0.534 7.651 8.290 0.088 0.158 0.518 175 F N 0.251 120.222 119.950 0.035 0.000 2.563 175 F HA -0.206 4.347 4.527 0.043 0.000 0.363 175 F C 0.480 176.331 175.800 0.085 0.000 1.123 175 F CA 1.434 59.463 58.000 0.050 0.000 1.307 175 F CB 0.372 39.397 39.000 0.041 0.000 1.115 175 F HN -0.838 7.619 8.300 0.262 0.000 0.592 176 D N 1.326 121.897 120.400 0.287 0.000 2.317 176 D HA -0.114 4.643 4.640 0.194 0.000 0.211 176 D C -1.257 175.266 176.300 0.371 0.000 0.966 176 D CA 3.280 57.427 54.000 0.245 0.000 0.876 176 D CB 1.131 42.035 40.800 0.173 0.000 0.927 176 D HN 0.011 8.553 8.370 0.287 0.000 0.519 177 W N -2.371 119.030 121.300 0.168 0.000 3.425 177 W HA 0.318 5.245 4.660 0.162 -0.170 0.318 177 W C -2.783 173.838 176.519 0.169 0.000 1.201 177 W CA 0.026 57.466 57.345 0.158 0.000 1.212 177 W CB 3.307 32.840 29.460 0.122 0.000 1.355 177 W HN -0.614 7.847 8.180 0.469 0.000 0.515 178 V N 6.740 126.549 119.914 -0.174 0.000 2.638 178 V HA 0.538 4.751 4.120 -0.095 -0.151 0.306 178 V C -2.853 173.024 176.094 -0.361 0.000 1.052 178 V CA -1.272 60.921 62.300 -0.177 0.000 0.885 178 V CB 3.879 35.656 31.823 -0.076 0.000 0.999 178 V HN 0.514 8.486 8.190 -0.363 0.000 0.424 179 Y N 7.766 127.848 120.300 -0.363 0.000 2.331 179 Y HA 0.424 4.936 4.550 -0.310 -0.148 0.326 179 Y C -0.976 174.933 175.900 0.016 0.000 1.020 179 Y CA -2.545 55.368 58.100 -0.312 0.000 1.136 179 Y CB 2.294 40.413 38.460 -0.568 0.000 1.157 179 Y HN 0.592 8.872 8.280 -0.000 0.000 0.444 180 Y N 11.648 131.890 120.300 -0.097 0.000 2.532 180 Y HA 0.217 4.767 4.550 0.000 0.000 0.337 180 Y C -0.831 174.780 175.900 -0.482 0.000 1.274 180 Y CA -2.694 55.299 58.100 -0.179 0.000 1.817 180 Y CB -0.608 37.846 38.460 -0.011 0.000 1.769 180 Y HN 0.596 nan 8.280 nan 0.000 0.447 181 E N 4.970 124.810 120.200 -0.599 0.000 2.107 181 E HA -0.195 2.900 4.350 -2.093 0.000 0.191 181 E C -1.027 175.308 176.600 -0.441 0.000 0.982 181 E CA 1.332 57.049 56.400 -1.139 0.000 0.809 181 E CB 0.867 30.065 29.700 -0.836 0.000 0.756 181 E HN 0.083 8.184 8.360 -0.419 0.008 0.459 182 S N -4.967 110.575 115.700 -0.264 0.000 2.595 182 S HA 0.312 4.866 4.470 0.141 0.000 0.281 182 S C 0.749 175.451 174.600 0.170 0.000 1.117 182 S CA -2.582 55.588 58.200 -0.050 0.000 0.873 182 S CB 0.914 63.920 63.200 -0.322 0.000 1.108 182 S HN -0.711 7.417 8.310 -0.303 0.000 0.477 183 K N 3.503 123.930 120.400 0.045 0.000 2.360 183 K HA -0.246 4.138 4.320 0.106 0.000 0.201 183 K C 0.293 177.021 176.600 0.214 0.000 1.046 183 K CA 2.576 58.868 56.287 0.008 0.000 0.945 183 K CB -0.250 32.097 32.500 -0.255 0.000 0.750 183 K HN 0.651 8.888 8.250 -0.023 0.000 0.464 184 A N -5.592 117.326 122.820 0.164 0.000 2.195 184 A HA 0.042 4.560 4.320 0.329 0.000 0.210 184 A C -1.348 176.388 177.584 0.253 0.000 1.165 184 A CA -0.022 52.167 52.037 0.254 0.000 0.806 184 A CB 1.184 20.295 19.000 0.186 0.000 0.847 184 A HN -0.455 7.691 8.150 0.076 0.050 0.482 185 H N -7.917 111.189 119.070 0.061 0.000 2.987 185 H HA 0.396 4.742 4.556 -0.519 -0.103 0.316 185 H C -2.780 172.466 175.328 -0.136 0.000 1.380 185 H CA -0.799 55.128 56.048 -0.201 0.000 1.160 185 H CB 1.047 30.743 29.762 -0.110 0.000 1.865 185 H HN -0.787 7.432 8.280 -0.102 0.000 0.521 186 V N -1.175 118.681 119.914 -0.097 0.000 2.513 186 V HA 0.283 4.470 4.120 -0.080 -0.115 0.299 186 V C -1.853 174.321 176.094 0.134 0.000 1.035 186 V CA -1.605 60.652 62.300 -0.072 0.000 0.889 186 V CB 2.976 34.659 31.823 -0.233 0.000 0.988 186 V HN 0.104 8.197 8.190 -0.162 0.000 0.440 187 H N 7.959 127.067 119.070 0.062 0.000 2.488 187 H HA 0.683 5.607 4.556 0.135 -0.287 0.322 187 H C -1.206 174.124 175.328 0.003 0.000 1.078 187 H CA -1.606 54.517 56.048 0.125 0.000 1.260 187 H CB 1.899 31.836 29.762 0.292 0.000 1.425 187 H HN 0.600 8.991 8.280 0.184 0.000 0.471 188 C N 7.182 126.170 119.300 -0.519 0.000 2.498 188 C HA 0.892 5.373 4.460 -0.257 -0.175 0.316 188 C C -1.712 173.019 174.990 -0.431 0.000 1.209 188 C CA -1.735 56.968 59.018 -0.524 0.000 1.518 188 C CB 3.498 30.534 27.740 -1.173 0.000 2.147 188 C HN 0.462 8.326 8.230 -0.610 0.000 0.483 189 S N 1.483 117.197 115.700 0.023 0.000 2.685 189 S HA 1.098 5.750 4.470 0.070 -0.140 0.282 189 S C -1.619 173.179 174.600 0.329 0.000 1.159 189 S CA -1.812 56.474 58.200 0.143 0.000 0.833 189 S CB 3.282 66.547 63.200 0.108 0.000 1.151 189 S HN 0.858 9.281 8.310 0.187 0.000 0.485 190 V N -7.194 112.840 119.914 0.200 0.000 3.078 190 V HA 0.651 5.014 4.120 0.158 -0.148 0.311 190 V C -1.164 174.976 176.094 0.076 0.000 1.138 190 V CA -3.432 58.949 62.300 0.136 0.000 1.007 190 V CB 3.818 35.677 31.823 0.059 0.000 1.045 190 V HN 0.308 8.581 8.190 0.137 0.000 0.432 191 K N 1.740 122.171 120.400 0.052 0.000 2.336 191 K HA 0.085 4.659 4.320 0.027 -0.237 0.262 191 K C 0.456 177.065 176.600 0.014 0.000 0.992 191 K CA 0.913 57.217 56.287 0.028 0.000 0.927 191 K CB 0.631 33.142 32.500 0.020 0.000 0.956 191 K HN 0.083 8.695 8.250 0.054 -0.330 0.495 192 S N 1.533 117.238 115.700 0.007 0.000 2.593 192 S HA -0.017 4.453 4.470 -0.000 0.000 0.269 192 S C -0.114 174.480 174.600 -0.009 0.000 1.334 192 S CA -0.340 57.858 58.200 -0.002 0.000 1.015 192 S CB 0.392 63.587 63.200 -0.008 0.000 0.912 192 S HN 0.091 8.405 8.310 0.007 0.000 0.541 193 E N 0.000 120.191 120.200 -0.016 0.000 2.725 193 E HA 0.000 4.338 4.350 -0.021 0.000 0.291 193 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 193 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 193 E HN 0.000 8.350 8.360 -0.017 0.000 0.440