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 2jtd_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEEMKRLLAL SQEHKFPTVP TKSELAVEIL EKGQVRFWMQ AEKLSSNAKV DATA SEQUENCE SYIFNEKEIF EGPKYKMHID RNTGIIEMFM EKLQDEDEGT YTFQIQDGKA DATA SEQUENCE TGHSTLVLIG DVYKKLQKEA EF 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 E HA 0.000 4.323 4.350 -0.044 0.000 0.291 1 E C 0.000 176.583 176.600 -0.029 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 1 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 2 E N 2.179 122.358 120.200 -0.035 0.000 2.476 2 E HA -0.012 4.326 4.350 -0.019 0.000 0.267 2 E C -0.883 175.698 176.600 -0.031 0.000 1.111 2 E CA 0.219 56.605 56.400 -0.024 0.000 1.903 2 E CB 0.479 30.174 29.700 -0.009 0.000 3.037 2 E HN 0.116 8.447 8.360 -0.049 0.000 1.041 3 E N 2.845 123.015 120.200 -0.051 0.000 1.774 3 E HA -0.017 4.318 4.350 -0.025 0.000 0.265 3 E C -0.425 176.118 176.600 -0.095 0.000 1.207 3 E CA 0.085 56.444 56.400 -0.069 0.000 1.054 3 E CB -0.928 28.678 29.700 -0.156 0.000 1.074 3 E HN 0.264 8.589 8.360 -0.059 0.000 0.433 4 M N 3.537 123.092 119.600 -0.075 0.000 2.288 4 M HA -0.148 4.272 4.480 -0.100 0.000 0.266 4 M C 1.204 177.425 176.300 -0.133 0.000 1.072 4 M CA 2.927 58.171 55.300 -0.094 0.000 1.132 4 M CB 0.425 32.981 32.600 -0.073 0.000 1.386 4 M HN -0.160 8.065 8.290 -0.052 0.034 0.432 5 K N -0.847 119.483 120.400 -0.117 0.000 2.209 5 K HA -0.295 3.867 4.320 -0.262 0.000 0.204 5 K C 2.191 178.641 176.600 -0.250 0.000 1.048 5 K CA 3.043 59.219 56.287 -0.185 0.000 0.940 5 K CB -0.654 31.811 32.500 -0.057 0.000 0.729 5 K HN 0.154 8.341 8.250 -0.071 0.020 0.451 6 R N -0.848 119.562 120.500 -0.150 0.000 2.120 6 R HA -0.269 4.049 4.340 -0.037 0.000 0.234 6 R C 1.581 177.779 176.300 -0.171 0.000 1.123 6 R CA 2.963 58.982 56.100 -0.135 0.000 0.975 6 R CB -0.439 29.715 30.300 -0.244 0.000 0.866 6 R HN 0.073 8.139 8.270 -0.125 0.129 0.446 7 L N -2.796 118.311 121.223 -0.193 0.000 2.201 7 L HA -0.267 3.982 4.340 -0.151 0.000 0.212 7 L C 1.101 177.839 176.870 -0.220 0.000 1.105 7 L CA 2.085 56.818 54.840 -0.178 0.000 0.775 7 L CB -0.291 41.678 42.059 -0.151 0.000 0.913 7 L HN -0.451 7.523 8.230 -0.188 0.143 0.440 8 L N -4.363 116.642 121.223 -0.364 0.000 2.217 8 L HA -0.154 4.009 4.340 -0.296 0.000 0.211 8 L C 1.177 177.830 176.870 -0.362 0.000 1.107 8 L CA 0.834 55.377 54.840 -0.495 0.000 0.783 8 L CB -0.757 40.702 42.059 -1.000 0.000 0.919 8 L HN -0.564 7.274 8.230 -0.406 0.148 0.442 9 A N -3.603 119.061 122.820 -0.260 0.000 2.072 9 A HA -0.101 4.436 4.320 0.362 0.000 0.216 9 A C 0.390 178.005 177.584 0.051 0.000 1.156 9 A CA 0.402 52.507 52.037 0.114 0.000 0.701 9 A CB 0.363 19.500 19.000 0.228 0.000 0.816 9 A HN -0.871 6.945 8.150 -0.330 0.136 0.458 10 L N -0.666 120.513 121.223 -0.073 0.000 2.559 10 L HA -0.073 4.161 4.340 -0.178 0.000 0.274 10 L C -1.628 175.115 176.870 -0.211 0.000 1.205 10 L CA 0.730 55.476 54.840 -0.156 0.000 0.907 10 L CB 0.818 42.783 42.059 -0.156 0.000 1.153 10 L HN -0.798 7.216 8.230 -0.112 0.148 0.490 11 S N 3.510 118.946 115.700 -0.440 0.000 2.556 11 S HA 0.164 4.479 4.470 -0.260 0.000 0.271 11 S C -0.979 173.163 174.600 -0.763 0.000 1.135 11 S CA -1.300 56.618 58.200 -0.469 0.000 0.858 11 S CB 2.160 65.197 63.200 -0.273 0.000 1.114 11 S HN -0.105 7.836 8.310 -0.614 0.000 0.468 12 Q N 2.021 121.574 119.800 -0.413 0.000 2.221 12 Q HA 0.202 4.249 4.340 -0.488 0.000 0.242 12 Q C -0.738 175.157 176.000 -0.175 0.000 0.940 12 Q CA -1.004 54.593 55.803 -0.344 0.000 0.896 12 Q CB 1.459 30.120 28.738 -0.128 0.000 1.226 12 Q HN 0.202 8.340 8.270 -0.220 0.000 0.463 13 E N 1.137 121.284 120.200 -0.088 0.000 2.406 13 E HA -0.173 4.666 4.350 0.814 0.000 0.258 13 E C -1.035 175.751 176.600 0.311 0.000 1.043 13 E CA 0.884 57.479 56.400 0.325 0.000 0.929 13 E CB 0.040 29.893 29.700 0.254 0.000 0.969 13 E HN 0.216 8.470 8.360 -0.177 0.000 0.462 14 H N 5.496 124.755 119.070 0.315 0.000 2.067 14 H HA 0.000 4.637 4.556 0.135 0.000 0.220 14 H C -0.682 174.757 175.328 0.185 0.000 0.883 14 H CA 0.458 56.623 56.048 0.195 0.000 1.042 14 H CB 1.467 31.335 29.762 0.176 0.000 1.305 14 H HN 0.155 8.810 8.280 0.626 0.000 0.430 15 K N 1.696 122.294 120.400 0.330 0.000 2.336 15 K HA -0.153 4.292 4.320 0.208 0.000 0.290 15 K C -0.511 176.191 176.600 0.170 0.000 1.067 15 K CA 0.326 56.734 56.287 0.201 0.000 0.962 15 K CB -0.552 32.017 32.500 0.114 0.000 1.008 15 K HN -0.175 8.307 8.250 0.387 0.000 0.467 16 F N 7.620 127.569 119.950 -0.002 0.000 2.592 16 F HA 0.293 4.817 4.527 -0.006 0.000 0.280 16 F C -2.123 173.668 175.800 -0.015 0.000 1.083 16 F CA 0.245 58.237 58.000 -0.012 0.000 1.365 16 F CB -0.940 38.045 39.000 -0.026 0.000 1.100 16 F HN 0.142 8.577 8.300 0.226 0.000 0.633 17 P HA -0.279 4.152 4.420 0.018 0.000 0.220 17 P C -0.650 176.490 177.300 -0.267 0.000 0.885 17 P CA 1.944 64.991 63.100 -0.088 0.000 1.045 17 P CB -0.060 31.622 31.700 -0.029 0.000 0.724 18 T N 1.263 115.675 114.554 -0.236 0.000 3.008 18 T HA 0.231 4.416 4.350 -0.276 0.000 0.328 18 T C -1.059 173.512 174.700 -0.214 0.000 1.020 18 T CA -0.360 61.606 62.100 -0.222 0.000 1.043 18 T CB 0.859 69.655 68.868 -0.120 0.000 1.010 18 T HN -0.261 7.871 8.240 -0.180 0.000 0.466 19 V N 2.907 122.662 119.914 -0.264 0.000 2.760 19 V HA 0.604 4.637 4.120 -0.145 0.000 0.309 19 V C -1.545 174.463 176.094 -0.144 0.000 1.077 19 V CA -2.835 59.353 62.300 -0.187 0.000 0.910 19 V CB 0.584 32.293 31.823 -0.190 0.000 1.008 19 V HN -0.061 7.913 8.190 -0.360 0.000 0.424 20 P HA 0.076 4.460 4.420 -0.059 0.000 0.213 20 P C -0.369 176.905 177.300 -0.045 0.000 1.176 20 P CA 0.760 63.825 63.100 -0.059 0.000 0.894 20 P CB 0.305 31.982 31.700 -0.038 0.000 0.771 21 T N -1.400 113.131 114.554 -0.038 0.000 2.833 21 T HA -0.037 4.306 4.350 -0.011 0.000 0.292 21 T C -0.197 174.490 174.700 -0.021 0.000 1.031 21 T CA -0.465 61.623 62.100 -0.021 0.000 0.937 21 T CB 1.113 69.972 68.868 -0.014 0.000 1.256 21 T HN -0.602 7.613 8.240 -0.042 0.000 0.551 22 K N -0.759 119.640 120.400 -0.001 0.000 2.440 22 K HA 0.233 4.561 4.320 0.013 0.000 0.206 22 K C -0.924 175.681 176.600 0.008 0.000 1.025 22 K CA -1.414 54.882 56.287 0.016 0.000 1.135 22 K CB -0.047 32.478 32.500 0.042 0.000 0.856 22 K HN 0.047 8.504 8.250 0.005 -0.204 0.502 23 S N 0.145 115.836 115.700 -0.015 0.000 3.170 23 S HA 0.340 5.034 4.470 -0.011 -0.231 0.257 23 S C -0.677 173.878 174.600 -0.075 0.000 1.284 23 S CA -0.557 57.627 58.200 -0.027 0.000 0.973 23 S CB -0.089 63.102 63.200 -0.015 0.000 1.330 23 S HN -0.181 8.027 8.310 -0.020 0.091 0.493 24 E N 5.116 125.250 120.200 -0.110 0.000 2.216 24 E HA 0.179 4.422 4.350 -0.178 0.000 0.279 24 E C -2.100 174.297 176.600 -0.338 0.000 0.997 24 E CA -1.624 54.656 56.400 -0.201 0.000 0.817 24 E CB 2.550 32.139 29.700 -0.186 0.000 1.096 24 E HN -0.244 8.071 8.360 -0.075 0.000 0.393 25 L N 5.535 126.547 121.223 -0.353 0.000 2.277 25 L HA 0.238 4.239 4.340 -0.565 0.000 0.284 25 L C -1.891 174.648 176.870 -0.552 0.000 1.028 25 L CA -0.968 53.603 54.840 -0.448 0.000 0.835 25 L CB 0.970 42.880 42.059 -0.248 0.000 1.215 25 L HN 0.471 8.531 8.230 -0.284 0.000 0.425 26 A N 8.808 131.092 122.820 -0.894 0.000 2.287 26 A HA 0.458 4.477 4.320 -0.502 0.000 0.317 26 A C -2.527 174.690 177.584 -0.612 0.000 1.220 26 A CA -1.233 50.311 52.037 -0.822 0.000 0.835 26 A CB 2.562 20.755 19.000 -1.345 0.000 1.180 26 A HN 0.854 8.311 8.150 -1.155 0.000 0.500 27 V N 4.414 124.166 119.914 -0.270 0.000 2.483 27 V HA 0.887 5.247 4.120 -0.078 -0.287 0.297 27 V C -0.732 175.351 176.094 -0.017 0.000 1.027 27 V CA -1.619 60.627 62.300 -0.089 0.000 0.855 27 V CB 2.526 34.357 31.823 0.012 0.000 0.995 27 V HN 0.396 8.455 8.190 -0.218 0.000 0.424 28 E N 7.857 128.076 120.200 0.031 0.000 2.199 28 E HA 0.393 4.760 4.350 0.028 0.000 0.269 28 E C -1.761 174.860 176.600 0.035 0.000 0.899 28 E CA -2.341 54.084 56.400 0.041 0.000 0.772 28 E CB 3.655 33.395 29.700 0.065 0.000 1.155 28 E HN 0.584 8.863 8.360 0.056 0.113 0.408 29 I N 3.927 124.514 120.570 0.028 0.000 2.378 29 I HA 0.475 4.789 4.170 0.000 -0.143 0.291 29 I C -0.308 175.818 176.117 0.015 0.000 0.992 29 I CA -1.448 59.863 61.300 0.018 0.000 1.154 29 I CB 1.696 39.716 38.000 0.034 0.000 1.315 29 I HN 0.332 8.560 8.210 0.031 0.000 0.448 30 L N 5.851 127.072 121.223 -0.003 0.000 2.330 30 L HA 0.508 4.851 4.340 0.004 0.000 0.271 30 L C 0.600 177.466 176.870 -0.007 0.000 1.013 30 L CA -2.102 52.736 54.840 -0.002 0.000 0.816 30 L CB 2.413 44.472 42.059 -0.000 0.000 1.287 30 L HN 0.139 8.355 8.230 -0.023 0.000 0.435 31 E N 2.149 122.351 120.200 0.004 0.000 2.418 31 E HA -0.268 4.103 4.350 0.036 0.000 0.197 31 E C 0.187 176.789 176.600 0.003 0.000 1.026 31 E CA 2.137 58.548 56.400 0.019 0.000 0.862 31 E CB -0.351 29.365 29.700 0.027 0.000 0.799 31 E HN 0.638 8.999 8.360 0.001 0.000 0.518 32 K N -1.509 118.880 120.400 -0.018 0.000 2.591 32 K HA -0.027 4.282 4.320 -0.018 0.000 0.197 32 K C -0.194 176.354 176.600 -0.087 0.000 1.026 32 K CA -0.430 55.837 56.287 -0.033 0.000 1.127 32 K CB -0.981 31.506 32.500 -0.021 0.000 0.871 32 K HN -0.198 7.988 8.250 -0.015 0.055 0.507 33 G N -0.417 108.315 108.800 -0.115 0.000 2.314 33 G HA2 -0.474 3.644 3.960 -0.230 0.000 0.292 33 G HA3 -0.474 3.308 3.960 -0.296 0.000 0.292 33 G C -1.530 173.230 174.900 -0.233 0.000 1.059 33 G CA 0.363 45.329 45.100 -0.222 0.000 0.982 33 G HN -0.259 7.853 8.290 -0.069 0.137 0.505 34 Q N -1.668 118.023 119.800 -0.181 0.000 2.341 34 Q HA 0.373 4.494 4.340 -0.364 0.000 0.268 34 Q C -0.910 174.961 176.000 -0.215 0.000 1.013 34 Q CA -1.660 53.999 55.803 -0.240 0.000 0.798 34 Q CB 2.234 30.896 28.738 -0.127 0.000 1.253 34 Q HN -0.687 7.509 8.270 -0.123 0.000 0.457 35 V N 6.330 126.052 119.914 -0.321 0.000 2.364 35 V HA 0.114 4.169 4.120 -0.108 0.000 0.272 35 V C -1.391 174.626 176.094 -0.127 0.000 1.036 35 V CA -0.297 61.883 62.300 -0.201 0.000 0.880 35 V CB 0.626 32.307 31.823 -0.236 0.000 0.991 35 V HN -0.332 7.576 8.190 -0.471 0.000 0.460 36 R N 7.839 128.360 120.500 0.035 0.000 2.204 36 R HA 0.252 4.752 4.340 0.266 0.000 0.341 36 R C -2.155 174.272 176.300 0.213 0.000 1.035 36 R CA -0.989 55.220 56.100 0.182 0.000 0.887 36 R CB 0.992 31.406 30.300 0.190 0.000 1.114 36 R HN 0.767 9.052 8.270 0.025 0.000 0.473 37 F N 9.391 129.389 119.950 0.080 0.000 2.507 37 F HA 0.836 5.476 4.527 -0.114 -0.182 0.328 37 F C -2.514 173.375 175.800 0.148 0.000 1.136 37 F CA -2.517 55.464 58.000 -0.032 0.000 0.930 37 F CB 4.085 42.944 39.000 -0.236 0.000 1.166 37 F HN -0.214 8.308 8.300 0.371 0.000 0.436 38 W N 5.476 126.427 121.300 -0.582 0.000 3.296 38 W HA 0.830 5.499 4.660 -0.314 -0.197 0.314 38 W C -3.257 172.938 176.519 -0.540 0.000 1.238 38 W CA -2.131 54.962 57.345 -0.420 0.000 1.193 38 W CB 3.058 32.432 29.460 -0.143 0.000 1.383 38 W HN 0.747 8.421 8.180 -0.844 0.000 0.545 39 M N -2.847 116.611 119.600 -0.237 0.000 2.572 39 M HA 0.859 5.126 4.480 -0.600 -0.146 0.299 39 M C -2.464 173.877 176.300 0.069 0.000 1.205 39 M CA -0.823 54.302 55.300 -0.291 0.000 0.876 39 M CB 4.621 37.055 32.600 -0.277 0.000 1.728 39 M HN 0.628 8.830 8.290 0.035 0.109 0.458 40 Q N 0.439 120.262 119.800 0.038 0.000 2.423 40 Q HA 1.107 5.878 4.340 0.166 -0.331 0.278 40 Q C -2.119 173.919 176.000 0.064 0.000 1.097 40 Q CA -2.322 53.567 55.803 0.143 0.000 0.809 40 Q CB 5.229 34.133 28.738 0.277 0.000 1.391 40 Q HN 0.039 8.240 8.270 -0.114 0.000 0.428 41 A N 2.448 125.311 122.820 0.073 0.000 2.515 41 A HA 0.623 5.105 4.320 0.033 -0.143 0.296 41 A C -0.687 176.929 177.584 0.053 0.000 1.094 41 A CA -1.583 50.483 52.037 0.049 0.000 0.718 41 A CB 3.215 22.241 19.000 0.043 0.000 1.307 41 A HN 0.008 8.213 8.150 0.091 0.000 0.408 42 E N 0.204 120.429 120.200 0.041 0.000 2.230 42 E HA -0.087 4.291 4.350 0.047 0.000 0.192 42 E C -0.272 176.349 176.600 0.036 0.000 0.987 42 E CA 1.136 57.560 56.400 0.040 0.000 0.841 42 E CB 0.529 30.250 29.700 0.035 0.000 0.783 42 E HN 0.388 8.768 8.360 0.033 0.000 0.481 43 K N -1.215 119.205 120.400 0.034 0.000 2.292 43 K HA 0.138 4.477 4.320 0.032 0.000 0.257 43 K C -1.645 174.978 176.600 0.037 0.000 0.940 43 K CA -0.960 55.346 56.287 0.032 0.000 0.811 43 K CB 0.910 33.426 32.500 0.026 0.000 1.120 43 K HN -0.219 8.051 8.250 0.033 0.000 0.428 44 L N 1.000 122.246 121.223 0.039 0.000 2.488 44 L HA 0.095 4.466 4.340 0.052 0.000 0.186 44 L C 0.260 177.157 176.870 0.045 0.000 1.124 44 L CA 1.065 55.933 54.840 0.046 0.000 0.838 44 L CB 0.829 42.917 42.059 0.049 0.000 1.107 44 L HN 0.213 8.465 8.230 0.036 0.000 0.494 45 S N 1.278 117.002 115.700 0.039 0.000 2.498 45 S HA -0.016 4.479 4.470 0.042 0.000 0.281 45 S C 0.218 174.838 174.600 0.033 0.000 1.265 45 S CA 1.366 59.588 58.200 0.037 0.000 1.071 45 S CB 0.017 63.236 63.200 0.032 0.000 0.894 45 S HN -0.202 8.130 8.310 0.036 0.000 0.491 46 S N 1.199 116.920 115.700 0.035 0.000 3.581 46 S HA -0.365 4.125 4.470 0.033 0.000 0.354 46 S C -1.134 173.483 174.600 0.028 0.000 1.059 46 S CA 1.305 59.524 58.200 0.031 0.000 1.060 46 S CB -1.284 61.932 63.200 0.026 0.000 0.908 46 S HN 0.630 8.964 8.310 0.040 0.000 0.475 47 N N 0.820 119.539 118.700 0.031 0.000 2.331 47 N HA -0.057 4.696 4.740 0.023 0.000 0.280 47 N C -1.747 173.781 175.510 0.029 0.000 1.155 47 N CA 0.622 53.688 53.050 0.027 0.000 0.822 47 N CB 2.292 40.795 38.487 0.027 0.000 1.619 47 N HN -0.822 7.567 8.380 0.037 0.013 0.476 48 A N 1.425 124.258 122.820 0.022 0.000 1.677 48 A HA -0.324 4.003 4.320 0.011 0.000 0.219 48 A C -1.666 175.925 177.584 0.013 0.000 1.295 48 A CA 1.000 53.048 52.037 0.018 0.000 0.647 48 A CB -1.366 17.650 19.000 0.025 0.000 1.201 48 A HN 0.499 8.659 8.150 0.018 0.000 0.214 49 K N 3.303 123.702 120.400 -0.002 0.000 2.253 49 K HA 0.277 4.590 4.320 -0.012 0.000 0.277 49 K C -1.573 174.988 176.600 -0.065 0.000 1.053 49 K CA -1.077 55.197 56.287 -0.021 0.000 0.892 49 K CB 0.975 33.466 32.500 -0.014 0.000 1.102 49 K HN -0.383 7.866 8.250 -0.002 0.000 0.469 50 V N 7.161 126.993 119.914 -0.137 0.000 2.333 50 V HA 0.217 4.393 4.120 -0.154 -0.148 0.274 50 V C 0.097 175.916 176.094 -0.458 0.000 1.028 50 V CA -0.797 61.338 62.300 -0.275 0.000 0.851 50 V CB 0.702 32.307 31.823 -0.363 0.000 1.000 50 V HN 0.489 8.608 8.190 -0.118 0.000 0.456 51 S N 8.559 124.089 115.700 -0.282 0.000 2.405 51 S HA 0.084 4.409 4.470 -0.241 0.000 0.291 51 S C -0.628 173.803 174.600 -0.282 0.000 1.137 51 S CA -0.379 57.673 58.200 -0.246 0.000 1.061 51 S CB -0.092 63.031 63.200 -0.128 0.000 1.001 51 S HN 0.208 8.417 8.310 -0.168 0.000 0.507 52 Y N 5.792 126.034 120.300 -0.098 0.000 2.530 52 Y HA -0.089 4.318 4.550 -0.238 0.000 0.340 52 Y C -1.446 174.252 175.900 -0.338 0.000 1.247 52 Y CA -0.606 57.367 58.100 -0.213 0.000 1.727 52 Y CB -1.866 36.502 38.460 -0.153 0.000 1.613 52 Y HN -0.015 8.093 8.280 -0.287 0.000 0.464 53 I N 3.031 123.422 120.570 -0.300 0.000 2.297 53 I HA 0.099 4.323 4.170 -0.166 -0.153 0.291 53 I C -1.615 174.370 176.117 -0.220 0.000 1.033 53 I CA -2.138 59.026 61.300 -0.227 0.000 1.253 53 I CB -0.431 37.458 38.000 -0.185 0.000 1.396 53 I HN -0.112 7.838 8.210 -0.408 0.015 0.476 54 F N 9.022 128.791 119.950 -0.301 0.000 2.403 54 F HA 0.557 4.996 4.527 -0.416 -0.162 0.355 54 F C -0.580 175.059 175.800 -0.268 0.000 1.119 54 F CA -2.841 54.955 58.000 -0.340 0.000 1.007 54 F CB 2.768 41.587 39.000 -0.303 0.000 1.194 54 F HN 0.980 9.144 8.300 -0.055 0.102 0.443 55 N N 9.759 127.959 118.700 -0.834 0.000 2.747 55 N HA -0.387 4.021 4.740 -0.553 0.000 0.249 55 N C -1.005 174.262 175.510 -0.406 0.000 1.107 55 N CA 1.064 53.674 53.050 -0.734 0.000 0.707 55 N CB -0.486 37.334 38.487 -1.111 0.000 1.054 55 N HN 0.866 8.882 8.380 -0.607 0.000 0.555 56 E N -10.068 109.959 120.200 -0.289 0.000 3.181 56 E HA -0.510 3.745 4.350 -0.159 0.000 0.293 56 E C -2.010 174.496 176.600 -0.157 0.000 0.936 56 E CA 1.670 57.958 56.400 -0.185 0.000 0.975 56 E CB -1.194 28.414 29.700 -0.152 0.000 1.496 56 E HN 0.349 8.506 8.360 -0.294 0.027 0.429 57 K N -1.360 118.936 120.400 -0.174 0.000 2.371 57 K HA 0.282 4.551 4.320 -0.085 0.000 0.251 57 K C -1.231 175.312 176.600 -0.096 0.000 0.934 57 K CA -1.584 54.639 56.287 -0.108 0.000 0.798 57 K CB 2.493 34.940 32.500 -0.088 0.000 1.204 57 K HN -0.395 7.531 8.250 -0.233 0.185 0.427 58 E N 3.167 123.308 120.200 -0.098 0.000 2.338 58 E HA 0.602 5.182 4.350 -0.160 -0.326 0.272 58 E C 0.216 176.643 176.600 -0.288 0.000 1.029 58 E CA -0.057 56.234 56.400 -0.181 0.000 0.872 58 E CB 0.888 30.469 29.700 -0.198 0.000 1.015 58 E HN 0.228 8.548 8.360 -0.067 0.000 0.417 59 I N 0.664 120.994 120.570 -0.400 0.000 2.707 59 I HA 0.289 4.254 4.170 -0.342 0.000 0.309 59 I C -1.362 174.306 176.117 -0.748 0.000 1.001 59 I CA -0.977 60.012 61.300 -0.518 0.000 1.129 59 I CB 1.454 39.035 38.000 -0.699 0.000 1.308 59 I HN -0.183 7.845 8.210 -0.304 0.000 0.466 60 F N -0.286 119.494 119.950 -0.284 0.000 2.611 60 F HA 0.301 4.716 4.527 -0.186 0.000 0.324 60 F C -0.721 174.984 175.800 -0.158 0.000 1.061 60 F CA -1.976 55.914 58.000 -0.184 0.000 0.954 60 F CB 2.894 41.838 39.000 -0.094 0.000 1.301 60 F HN -0.273 7.907 8.300 -0.200 0.000 0.482 61 E N 1.189 121.446 120.200 0.095 0.000 2.392 61 E HA -0.120 4.393 4.350 0.096 -0.106 0.264 61 E C -0.787 175.880 176.600 0.112 0.000 1.024 61 E CA 0.343 56.783 56.400 0.067 0.000 0.903 61 E CB 0.474 30.156 29.700 -0.030 0.000 0.963 61 E HN 0.107 8.546 8.360 0.131 0.000 0.432 62 G N 4.393 113.276 108.800 0.139 0.000 2.795 62 G HA2 0.292 4.301 3.960 0.082 0.000 0.127 62 G HA3 0.292 4.341 3.960 0.149 0.000 0.127 62 G C -2.472 172.481 174.900 0.087 0.000 1.203 62 G CA 0.838 46.008 45.100 0.118 0.000 1.145 62 G HN 0.374 8.639 8.290 0.156 0.118 0.580 63 P HA 0.019 4.452 4.420 0.022 0.000 0.213 63 P C 0.219 177.498 177.300 -0.035 0.000 1.169 63 P CA 1.089 64.201 63.100 0.020 0.000 0.885 63 P CB 0.254 31.963 31.700 0.014 0.000 0.779 64 K N -3.211 117.117 120.400 -0.121 0.000 2.314 64 K HA -0.011 4.170 4.320 -0.231 0.000 0.198 64 K C -1.035 175.302 176.600 -0.439 0.000 1.045 64 K CA 0.507 56.595 56.287 -0.331 0.000 0.988 64 K CB -0.008 32.184 32.500 -0.513 0.000 0.783 64 K HN 0.312 8.521 8.250 -0.068 0.000 0.484 65 Y N -4.134 116.127 120.300 -0.065 0.000 2.330 65 Y HA 0.046 4.527 4.550 -0.114 0.000 0.336 65 Y C -1.376 174.489 175.900 -0.058 0.000 1.036 65 Y CA -1.351 56.700 58.100 -0.082 0.000 1.125 65 Y CB 1.014 39.425 38.460 -0.082 0.000 1.194 65 Y HN -0.598 7.663 8.280 0.028 0.035 0.469 66 K N 4.643 125.092 120.400 0.081 0.000 2.578 66 K HA 0.351 4.803 4.320 0.000 -0.132 0.250 66 K C -2.596 174.011 176.600 0.012 0.000 0.955 66 K CA -0.370 55.948 56.287 0.052 0.000 0.825 66 K CB 2.699 35.289 32.500 0.150 0.000 1.151 66 K HN 0.498 8.786 8.250 0.063 0.000 0.432 67 M N 7.957 127.455 119.600 -0.170 0.000 2.322 67 M HA 0.725 5.413 4.480 0.033 -0.189 0.285 67 M C -2.480 173.622 176.300 -0.331 0.000 1.119 67 M CA -0.402 54.807 55.300 -0.151 0.000 0.953 67 M CB 3.748 36.201 32.600 -0.245 0.000 1.701 67 M HN 0.883 9.443 8.290 -0.312 -0.458 0.479 68 H N 3.183 122.306 119.070 0.087 0.000 2.907 68 H HA 0.494 5.096 4.556 0.077 0.000 0.361 68 H C -2.033 173.369 175.328 0.123 0.000 1.194 68 H CA -1.318 54.784 56.048 0.089 0.000 1.152 68 H CB 4.830 34.635 29.762 0.072 0.000 1.867 68 H HN 0.921 9.332 8.280 0.217 0.000 0.561 69 I N -0.027 120.692 120.570 0.248 0.000 2.478 69 I HA 0.164 4.459 4.170 0.208 0.000 0.287 69 I C -1.534 174.672 176.117 0.148 0.000 1.042 69 I CA -1.600 59.817 61.300 0.195 0.000 1.067 69 I CB 2.851 40.959 38.000 0.180 0.000 1.233 69 I HN 0.246 8.613 8.210 0.261 0.000 0.431 70 D N 8.199 128.674 120.400 0.126 0.000 2.264 70 D HA 0.161 4.843 4.640 0.071 0.000 0.249 70 D C -0.792 175.554 176.300 0.078 0.000 1.070 70 D CA -0.474 53.576 54.000 0.083 0.000 0.912 70 D CB 1.893 42.730 40.800 0.061 0.000 1.193 70 D HN 0.600 8.944 8.370 0.142 0.111 0.427 71 R N 2.838 123.373 120.500 0.059 0.000 2.476 71 R HA 0.114 4.491 4.340 0.061 0.000 0.276 71 R C 0.068 176.392 176.300 0.040 0.000 0.941 71 R CA 0.126 56.258 56.100 0.053 0.000 1.088 71 R CB 0.699 31.030 30.300 0.051 0.000 1.216 71 R HN 0.307 8.607 8.270 0.049 0.000 0.533 72 N N -1.206 117.513 118.700 0.032 0.000 2.432 72 N HA -0.021 4.732 4.740 0.021 0.000 0.174 72 N C 0.626 176.149 175.510 0.022 0.000 1.037 72 N CA 1.985 55.048 53.050 0.021 0.000 0.892 72 N CB 1.430 39.923 38.487 0.010 0.000 1.049 72 N HN 0.117 8.962 8.380 0.034 -0.444 0.442 73 T N -2.463 112.108 114.554 0.028 0.000 2.964 73 T HA 0.210 4.577 4.350 0.028 0.000 0.250 73 T C 0.300 175.033 174.700 0.056 0.000 0.982 73 T CA 0.745 62.864 62.100 0.032 0.000 0.959 73 T CB 2.628 71.504 68.868 0.014 0.000 1.141 73 T HN -0.072 8.716 8.240 0.032 -0.529 0.494 74 G N 1.585 110.425 108.800 0.067 0.000 2.145 74 G HA2 -0.276 3.835 3.960 0.083 0.000 0.176 74 G HA3 -0.276 3.734 3.960 0.083 0.000 0.176 74 G C -1.508 173.464 174.900 0.120 0.000 1.013 74 G CA -0.144 45.008 45.100 0.087 0.000 0.689 74 G HN 0.202 8.889 8.290 0.059 -0.361 0.506 75 I N 1.828 122.470 120.570 0.121 0.000 2.301 75 I HA 0.471 5.017 4.170 0.238 -0.233 0.292 75 I C -0.695 175.529 176.117 0.179 0.000 1.046 75 I CA -2.102 59.299 61.300 0.169 0.000 1.282 75 I CB -1.183 36.877 38.000 0.099 0.000 1.409 75 I HN -0.403 8.173 8.210 0.089 -0.313 0.484 76 I N 9.661 130.357 120.570 0.210 0.000 2.297 76 I HA 0.203 4.646 4.170 0.240 -0.129 0.291 76 I C -1.007 175.286 176.117 0.293 0.000 1.033 76 I CA -0.663 60.787 61.300 0.251 0.000 1.253 76 I CB 0.170 38.341 38.000 0.285 0.000 1.396 76 I HN 0.988 9.218 8.210 0.202 0.101 0.476 77 E N 6.743 127.127 120.200 0.307 0.000 2.207 77 E HA 0.633 5.341 4.350 0.375 -0.134 0.270 77 E C -1.774 175.058 176.600 0.387 0.000 0.927 77 E CA -2.396 54.214 56.400 0.350 0.000 0.799 77 E CB 2.381 32.240 29.700 0.265 0.000 1.172 77 E HN 0.133 8.661 8.360 0.280 0.000 0.404 78 M N 2.578 122.466 119.600 0.480 0.000 2.386 78 M HA 0.697 5.481 4.480 0.226 -0.169 0.293 78 M C -2.625 173.854 176.300 0.298 0.000 1.120 78 M CA -0.466 55.008 55.300 0.291 0.000 0.909 78 M CB 4.738 37.353 32.600 0.025 0.000 1.661 78 M HN 0.805 9.337 8.290 0.598 0.117 0.452 79 F N 6.842 126.826 119.950 0.058 0.000 2.445 79 F HA 0.494 5.040 4.527 0.032 0.000 0.348 79 F C -1.834 173.932 175.800 -0.056 0.000 1.125 79 F CA -1.514 56.498 58.000 0.019 0.000 0.983 79 F CB 2.930 41.952 39.000 0.036 0.000 1.198 79 F HN 0.557 8.910 8.300 0.270 0.109 0.436 80 M N 7.882 127.140 119.600 -0.569 0.000 2.238 80 M HA 0.344 4.587 4.480 -0.394 0.000 0.350 80 M C -0.592 175.297 176.300 -0.685 0.000 1.138 80 M CA -0.607 54.371 55.300 -0.538 0.000 1.040 80 M CB 2.594 34.889 32.600 -0.508 0.000 1.639 80 M HN -0.338 7.578 8.290 -0.623 0.000 0.451 81 E N 5.493 125.419 120.200 -0.457 0.000 2.275 81 E HA 0.001 4.104 4.350 -0.411 0.000 0.239 81 E C -0.529 175.890 176.600 -0.303 0.000 0.897 81 E CA 0.378 56.573 56.400 -0.340 0.000 1.044 81 E CB 1.502 31.110 29.700 -0.155 0.000 1.416 81 E HN 0.333 8.473 8.360 -0.367 0.000 0.513 82 K N -2.809 117.443 120.400 -0.246 0.000 2.774 82 K HA 0.210 4.461 4.320 -0.272 -0.094 0.283 82 K C -2.203 174.296 176.600 -0.168 0.000 1.050 82 K CA -0.627 55.523 56.287 -0.229 0.000 0.872 82 K CB 1.689 34.060 32.500 -0.215 0.000 1.434 82 K HN -0.521 7.604 8.250 -0.208 0.000 0.372 83 L N 0.218 121.356 121.223 -0.142 0.000 2.919 83 L HA 0.270 4.559 4.340 -0.085 0.000 0.169 83 L C -0.879 175.969 176.870 -0.037 0.000 1.228 83 L CA 0.298 55.084 54.840 -0.090 0.000 0.862 83 L CB 2.357 44.356 42.059 -0.101 0.000 1.313 83 L HN 0.884 9.453 8.230 -0.144 -0.425 0.526 84 Q N -3.280 116.516 119.800 -0.007 0.000 2.462 84 Q HA 0.134 4.495 4.340 0.035 0.000 0.285 84 Q C -0.420 175.630 176.000 0.084 0.000 1.035 84 Q CA -1.235 54.590 55.803 0.036 0.000 0.799 84 Q CB 3.400 32.161 28.738 0.039 0.000 1.452 84 Q HN -0.504 7.865 8.270 -0.014 -0.108 0.404 85 D N 2.963 123.434 120.400 0.119 0.000 2.218 85 D HA -0.324 4.482 4.640 0.276 0.000 0.204 85 D C 1.259 177.641 176.300 0.137 0.000 0.976 85 D CA 3.943 58.049 54.000 0.176 0.000 0.853 85 D CB 0.064 40.950 40.800 0.143 0.000 0.939 85 D HN 0.589 9.019 8.370 0.100 0.000 0.481 86 E N -4.519 115.741 120.200 0.099 0.000 2.216 86 E HA -0.256 4.144 4.350 0.083 0.000 0.192 86 E C 0.182 176.852 176.600 0.117 0.000 0.988 86 E CA 1.714 58.168 56.400 0.090 0.000 0.834 86 E CB -0.377 29.362 29.700 0.066 0.000 0.772 86 E HN 0.072 8.455 8.360 0.085 0.029 0.479 87 D N -0.666 119.806 120.400 0.119 0.000 2.201 87 D HA 0.010 4.756 4.640 0.177 0.000 0.209 87 D C 0.206 176.625 176.300 0.198 0.000 0.961 87 D CA 1.373 55.459 54.000 0.142 0.000 0.861 87 D CB 1.151 41.992 40.800 0.068 0.000 0.997 87 D HN -0.564 7.697 8.370 0.100 0.168 0.486 88 E N -0.623 119.681 120.200 0.173 0.000 2.480 88 E HA -0.124 4.404 4.350 0.296 0.000 0.258 88 E C -0.010 176.784 176.600 0.324 0.000 0.984 88 E CA 1.145 57.703 56.400 0.263 0.000 0.930 88 E CB 0.444 30.281 29.700 0.228 0.000 0.936 88 E HN -0.332 8.109 8.360 0.135 0.000 0.466 89 G N 3.180 112.209 108.800 0.381 0.000 3.085 89 G HA2 0.162 4.227 3.960 0.174 0.000 0.264 89 G HA3 0.162 4.281 3.960 0.265 0.000 0.264 89 G C -2.093 172.854 174.900 0.077 0.000 1.206 89 G CA -0.369 44.874 45.100 0.238 0.000 0.809 89 G HN -0.366 8.139 8.290 0.359 0.000 0.592 90 T N 3.822 118.324 114.554 -0.087 0.000 2.739 90 T HA 0.060 4.475 4.350 0.108 0.000 0.298 90 T C -1.511 173.125 174.700 -0.107 0.000 0.929 90 T CA 1.351 63.427 62.100 -0.040 0.000 1.014 90 T CB -0.236 68.588 68.868 -0.074 0.000 0.914 90 T HN -0.029 8.095 8.240 -0.194 0.000 0.509 91 Y N 9.099 129.512 120.300 0.188 0.000 2.341 91 Y HA 0.278 4.999 4.550 0.079 -0.123 0.340 91 Y C -0.622 175.274 175.900 -0.005 0.000 0.997 91 Y CA -0.780 57.379 58.100 0.098 0.000 1.149 91 Y CB 1.068 39.652 38.460 0.207 0.000 1.171 91 Y HN 0.539 9.078 8.280 0.432 0.000 0.494 92 T N 6.554 121.050 114.554 -0.098 0.000 2.892 92 T HA 0.518 5.128 4.350 0.140 -0.176 0.311 92 T C -1.451 173.143 174.700 -0.175 0.000 1.033 92 T CA -0.394 61.685 62.100 -0.033 0.000 0.991 92 T CB 0.691 69.541 68.868 -0.029 0.000 0.981 92 T HN 1.138 9.128 8.240 -0.232 0.111 0.457 93 F N 6.873 126.906 119.950 0.139 0.000 2.391 93 F HA 0.356 5.095 4.527 0.076 -0.167 0.359 93 F C -1.196 174.674 175.800 0.117 0.000 1.122 93 F CA -1.341 56.737 58.000 0.130 0.000 1.120 93 F CB 0.968 40.109 39.000 0.234 0.000 1.142 93 F HN 0.825 9.409 8.300 0.474 0.000 0.483 94 Q N 2.475 122.376 119.800 0.169 0.000 2.309 94 Q HA 0.649 5.293 4.340 0.181 -0.195 0.270 94 Q C -1.110 174.926 176.000 0.060 0.000 1.023 94 Q CA -2.156 53.722 55.803 0.125 0.000 0.758 94 Q CB 2.435 31.218 28.738 0.075 0.000 1.247 94 Q HN 0.304 8.619 8.270 0.074 0.000 0.455 95 I N 6.243 126.853 120.570 0.067 0.000 2.322 95 I HA 0.084 4.385 4.170 -0.008 -0.136 0.292 95 I C -0.854 175.275 176.117 0.020 0.000 1.060 95 I CA -0.243 61.071 61.300 0.022 0.000 1.309 95 I CB -0.014 37.996 38.000 0.017 0.000 1.415 95 I HN 0.934 9.060 8.210 0.095 0.140 0.492 96 Q N 9.170 128.971 119.800 0.003 0.000 2.441 96 Q HA 0.091 4.442 4.340 0.017 0.000 0.234 96 Q C -1.850 174.153 176.000 0.005 0.000 1.078 96 Q CA -0.151 55.655 55.803 0.006 0.000 0.907 96 Q CB 1.005 29.741 28.738 -0.004 0.000 1.269 96 Q HN 0.430 8.692 8.270 -0.014 0.000 0.502 97 D N 5.455 125.861 120.400 0.009 0.000 2.473 97 D HA 0.233 4.878 4.640 0.007 0.000 0.253 97 D C -0.374 175.931 176.300 0.008 0.000 1.233 97 D CA -1.233 52.772 54.000 0.008 0.000 0.908 97 D CB 1.844 42.648 40.800 0.007 0.000 1.170 97 D HN -0.342 8.036 8.370 0.014 0.000 0.558 98 G N 4.572 113.376 108.800 0.007 0.000 2.601 98 G HA2 -0.456 3.507 3.960 0.006 0.000 0.306 98 G HA3 -0.456 3.507 3.960 0.006 0.000 0.306 98 G C 0.292 175.195 174.900 0.006 0.000 1.172 98 G CA 1.889 46.993 45.100 0.006 0.000 0.966 98 G HN 0.460 8.755 8.290 0.007 0.000 0.542 99 K N 3.088 123.492 120.400 0.006 0.000 2.438 99 K HA 0.268 4.591 4.320 0.005 0.000 0.205 99 K C -1.161 175.445 176.600 0.010 0.000 1.033 99 K CA -0.768 55.523 56.287 0.006 0.000 1.089 99 K CB 1.014 33.516 32.500 0.003 0.000 0.857 99 K HN 0.376 8.629 8.250 0.005 0.000 0.522 100 A N 0.595 123.422 122.820 0.012 0.000 2.355 100 A HA 0.438 4.774 4.320 0.027 0.000 0.317 100 A C -2.288 175.317 177.584 0.035 0.000 1.094 100 A CA -0.590 51.459 52.037 0.020 0.000 0.764 100 A CB 2.413 21.415 19.000 0.003 0.000 1.230 100 A HN -0.314 7.778 8.150 0.010 0.064 0.448 101 T N 0.876 115.477 114.554 0.078 0.000 2.770 101 T HA 0.561 5.149 4.350 0.075 -0.193 0.297 101 T C 0.884 175.662 174.700 0.130 0.000 0.997 101 T CA -2.740 59.434 62.100 0.123 0.000 0.949 101 T CB 1.091 70.061 68.868 0.171 0.000 0.941 101 T HN 0.194 8.491 8.240 0.094 0.000 0.457 102 G N 5.988 114.816 108.800 0.047 0.000 2.916 102 G HA2 0.016 3.907 3.960 -0.114 0.000 0.280 102 G HA3 0.016 3.956 3.960 -0.034 0.000 0.280 102 G C -1.039 173.877 174.900 0.028 0.000 0.758 102 G CA -0.573 44.510 45.100 -0.028 0.000 1.993 102 G HN 0.886 9.105 8.290 0.042 0.096 0.564 103 H N 3.943 123.034 119.070 0.034 0.000 2.467 103 H HA 0.747 5.572 4.556 0.098 -0.210 0.326 103 H C -1.158 174.225 175.328 0.092 0.000 1.094 103 H CA -2.708 53.381 56.048 0.069 0.000 1.253 103 H CB 1.571 31.358 29.762 0.041 0.000 1.439 103 H HN -0.420 7.625 8.280 -0.354 0.023 0.479 104 S N 3.649 119.492 115.700 0.238 0.000 2.733 104 S HA 0.287 4.848 4.470 0.153 0.000 0.294 104 S C -1.213 173.566 174.600 0.299 0.000 1.149 104 S CA -1.111 57.225 58.200 0.226 0.000 1.034 104 S CB 1.734 65.066 63.200 0.219 0.000 1.015 104 S HN 0.926 9.310 8.310 0.309 0.111 0.486 105 T N 9.817 124.513 114.554 0.237 0.000 2.733 105 T HA 0.201 4.818 4.350 0.225 -0.132 0.294 105 T C -1.218 173.611 174.700 0.216 0.000 0.956 105 T CA 0.130 62.357 62.100 0.211 0.000 0.987 105 T CB 0.903 69.859 68.868 0.148 0.000 0.920 105 T HN 0.365 8.734 8.240 0.214 0.000 0.470 106 L N 9.599 130.987 121.223 0.276 0.000 2.388 106 L HA 0.406 4.869 4.340 0.205 0.000 0.267 106 L C -2.498 174.560 176.870 0.314 0.000 0.995 106 L CA -0.940 54.061 54.840 0.268 0.000 0.864 106 L CB 2.013 44.242 42.059 0.282 0.000 1.216 106 L HN 1.175 9.488 8.230 0.319 0.109 0.430 107 V N 7.155 127.213 119.914 0.240 0.000 2.333 107 V HA 0.224 4.659 4.120 0.300 -0.135 0.274 107 V C -1.926 174.330 176.094 0.270 0.000 1.028 107 V CA -1.303 61.144 62.300 0.245 0.000 0.851 107 V CB 0.671 32.585 31.823 0.152 0.000 1.000 107 V HN 0.377 8.682 8.190 0.192 0.000 0.456 108 L N 8.878 130.314 121.223 0.354 0.000 2.324 108 L HA 0.353 4.946 4.340 0.422 0.000 0.274 108 L C -1.436 175.714 176.870 0.466 0.000 1.012 108 L CA -1.079 53.997 54.840 0.392 0.000 0.859 108 L CB 0.450 42.642 42.059 0.221 0.000 1.224 108 L HN -0.210 8.290 8.230 0.450 0.000 0.429 109 I N 1.214 122.040 120.570 0.427 0.000 2.571 109 I HA 0.103 4.486 4.170 0.355 0.000 0.289 109 I C 0.375 176.489 176.117 -0.005 0.000 1.115 109 I CA -1.360 60.101 61.300 0.267 0.000 1.045 109 I CB 3.480 41.564 38.000 0.140 0.000 1.238 109 I HN -0.051 8.365 8.210 0.343 0.000 0.424 110 G N 6.078 114.844 108.800 -0.056 0.000 2.702 110 G HA2 -0.580 3.532 3.960 -0.183 0.000 0.342 110 G HA3 -0.580 3.292 3.960 -0.147 0.000 0.342 110 G C 0.245 174.730 174.900 -0.691 0.000 1.258 110 G CA 1.930 46.857 45.100 -0.288 0.000 0.990 110 G HN 0.350 8.766 8.290 0.210 0.000 0.548 111 D N 2.456 122.639 120.400 -0.363 0.000 2.269 111 D HA -0.074 4.349 4.640 -0.361 0.000 0.208 111 D C 1.983 178.119 176.300 -0.275 0.000 0.963 111 D CA 2.027 55.843 54.000 -0.308 0.000 0.864 111 D CB -0.042 40.668 40.800 -0.149 0.000 0.936 111 D HN 0.145 8.385 8.370 -0.217 0.000 0.505 112 V N -0.292 119.494 119.914 -0.214 0.000 2.332 112 V HA -0.442 3.650 4.120 -0.047 0.000 0.248 112 V C 1.330 177.416 176.094 -0.014 0.000 1.055 112 V CA 4.038 66.293 62.300 -0.074 0.000 1.038 112 V CB -0.325 31.497 31.823 -0.001 0.000 0.651 112 V HN 0.054 8.074 8.190 -0.216 0.041 0.450 113 Y N -4.678 115.652 120.300 0.049 0.000 2.373 113 Y HA -0.072 4.511 4.550 0.056 0.000 0.293 113 Y C 1.131 177.055 175.900 0.039 0.000 1.129 113 Y CA 0.107 58.237 58.100 0.049 0.000 1.226 113 Y CB -1.513 36.978 38.460 0.052 0.000 1.000 113 Y HN -0.698 7.386 8.280 -0.327 0.000 0.549 114 K N -0.881 119.570 120.400 0.085 0.000 2.211 114 K HA -0.317 4.162 4.320 0.264 0.000 0.203 114 K C 1.630 178.283 176.600 0.088 0.000 1.050 114 K CA 2.756 59.120 56.287 0.128 0.000 0.945 114 K CB -1.124 31.379 32.500 0.006 0.000 0.732 114 K HN -0.446 7.604 8.250 -0.292 0.024 0.451 115 K N 0.134 120.563 120.400 0.049 0.000 1.985 115 K HA -0.242 4.100 4.320 0.037 0.000 0.210 115 K C 2.187 178.829 176.600 0.070 0.000 1.047 115 K CA 2.913 59.227 56.287 0.045 0.000 0.932 115 K CB -0.150 32.364 32.500 0.024 0.000 0.716 115 K HN -0.790 7.443 8.250 0.016 0.027 0.439 116 L N -3.122 118.154 121.223 0.089 0.000 2.141 116 L HA -0.080 4.306 4.340 0.077 0.000 0.209 116 L C 2.916 179.848 176.870 0.104 0.000 1.094 116 L CA 1.941 56.837 54.840 0.093 0.000 0.763 116 L CB -1.309 40.812 42.059 0.103 0.000 0.908 116 L HN -0.651 7.638 8.230 0.097 0.000 0.437 117 Q N -0.671 119.203 119.800 0.123 0.000 2.084 117 Q HA -0.328 4.069 4.340 0.094 0.000 0.202 117 Q C 2.459 178.527 176.000 0.114 0.000 0.978 117 Q CA 3.392 59.263 55.803 0.113 0.000 0.844 117 Q CB -0.415 28.404 28.738 0.135 0.000 0.898 117 Q HN 0.016 8.353 8.270 0.145 0.020 0.426 118 K N -1.931 118.540 120.400 0.117 0.000 2.288 118 K HA -0.024 4.601 4.320 0.146 -0.217 0.201 118 K C 2.235 178.943 176.600 0.179 0.000 1.048 118 K CA 0.858 57.228 56.287 0.138 0.000 0.956 118 K CB -0.493 32.073 32.500 0.109 0.000 0.746 118 K HN -0.483 7.832 8.250 0.110 0.000 0.461 119 E N -2.553 117.725 120.200 0.130 0.000 2.358 119 E HA -0.120 4.271 4.350 0.067 0.000 0.195 119 E C 0.454 177.169 176.600 0.192 0.000 1.010 119 E CA 1.579 58.045 56.400 0.110 0.000 0.856 119 E CB 0.121 29.854 29.700 0.056 0.000 0.795 119 E HN -0.417 7.873 8.360 0.107 0.134 0.504 120 A N -0.714 122.220 122.820 0.190 0.000 1.887 120 A HA 0.055 4.492 4.320 0.194 0.000 0.210 120 A C 0.287 177.987 177.584 0.194 0.000 1.221 120 A CA 1.222 53.368 52.037 0.181 0.000 0.635 120 A CB 1.282 20.344 19.000 0.103 0.000 0.881 120 A HN -0.709 7.391 8.150 0.154 0.142 0.456 121 E N -0.473 119.810 120.200 0.138 0.000 2.121 121 E HA 0.396 4.681 4.350 -0.109 0.000 0.255 121 E C -1.510 175.140 176.600 0.083 0.000 0.906 121 E CA -1.546 54.866 56.400 0.020 0.000 0.745 121 E CB -0.262 29.437 29.700 -0.002 0.000 1.155 121 E HN 0.084 8.526 8.360 0.136 0.000 0.424 122 F N 0.000 119.962 119.950 0.019 0.000 2.286 122 F HA 0.000 4.539 4.527 0.020 0.000 0.279 122 F CA 0.000 58.011 58.000 0.019 0.000 1.383 122 F CB 0.000 39.011 39.000 0.018 0.000 1.145 122 F HN 0.000 7.955 8.300 -0.575 0.000 0.574