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 2nwi_1_D DATA FIRST_RESID 1 DATA SEQUENCE LNAIHRILMT TDGSITAIIE AVTQKKVEVE TLEQKIIRAD RELAELLEID DATA SEQUENCE EGDEVNYRVV YLRANGEIYA KAISFTPLKR LENSFREDLM RADIPIGKIM DATA SEQUENCE RKHNIEARRE IRWSRVEEAD LALAKELGIA DRRVISRNYN IIHRGKVLIN DATA SEQUENCE ITEFFPMERF 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 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 177.004 176.870 0.223 0.000 1.165 1 L CA 0.000 54.966 54.840 0.210 0.000 0.813 1 L CB 0.000 42.142 42.059 0.139 0.000 0.961 2 N N 1.282 120.165 118.700 0.304 0.000 2.418 2 N HA 0.555 5.296 4.740 0.001 0.000 0.283 2 N C 0.873 176.401 175.510 0.029 0.000 1.267 2 N CA -0.098 53.002 53.050 0.082 0.000 0.975 2 N CB 0.705 39.182 38.487 -0.016 0.000 1.167 2 N HN 0.632 9.012 8.380 -0.000 0.000 0.581 3 A N -0.234 122.579 122.820 -0.012 0.000 1.940 3 A HA -0.102 4.219 4.320 0.001 0.000 0.219 3 A C 1.988 179.539 177.584 -0.054 0.000 1.176 3 A CA 1.220 53.245 52.037 -0.021 0.000 0.631 3 A CB -0.947 18.041 19.000 -0.021 0.000 0.814 3 A HN 0.638 8.788 8.150 -0.000 0.000 0.446 4 I N -0.242 120.262 120.570 -0.109 0.000 2.226 4 I HA -0.242 3.928 4.170 0.001 0.000 0.245 4 I C 2.206 178.214 176.117 -0.182 0.000 1.100 4 I CA 1.821 63.031 61.300 -0.150 0.000 1.374 4 I CB -2.051 35.865 38.000 -0.140 0.000 1.057 4 I HN 0.489 8.699 8.210 -0.000 0.000 0.413 5 H N 0.636 119.664 119.070 -0.071 0.000 2.321 5 H HA -0.082 4.474 4.556 0.001 0.000 0.300 5 H C 2.501 177.778 175.328 -0.086 0.000 1.087 5 H CA 1.369 57.360 56.048 -0.096 0.000 1.319 5 H CB -0.012 29.745 29.762 -0.009 0.000 1.379 5 H HN 0.248 8.528 8.280 -0.000 0.000 0.501 6 R N 0.313 120.857 120.500 0.073 0.000 2.096 6 R HA -0.101 4.239 4.340 0.001 0.000 0.235 6 R C 2.317 178.605 176.300 -0.020 0.000 1.127 6 R CA 1.372 57.490 56.100 0.030 0.000 0.968 6 R CB -0.256 30.062 30.300 0.030 0.000 0.861 6 R HN 0.332 8.602 8.270 -0.000 0.000 0.440 7 I N 1.055 121.592 120.570 -0.056 0.000 2.163 7 I HA -0.305 3.866 4.170 0.001 0.000 0.243 7 I C 2.259 178.297 176.117 -0.132 0.000 1.085 7 I CA 1.362 62.610 61.300 -0.086 0.000 1.347 7 I CB -0.271 37.671 38.000 -0.096 0.000 1.044 7 I HN 0.134 8.344 8.210 -0.000 0.000 0.408 8 L N -0.296 120.801 121.223 -0.211 0.000 2.127 8 L HA -0.256 4.085 4.340 0.001 0.000 0.211 8 L C 2.641 179.440 176.870 -0.118 0.000 1.089 8 L CA 1.382 56.020 54.840 -0.336 0.000 0.757 8 L CB -0.428 41.252 42.059 -0.632 0.000 0.899 8 L HN 0.316 8.546 8.230 -0.000 0.000 0.434 9 M N -0.928 118.654 119.600 -0.029 0.000 2.175 9 M HA -0.128 4.352 4.480 0.001 0.000 0.264 9 M C 2.008 178.320 176.300 0.019 0.000 1.063 9 M CA 2.196 57.523 55.300 0.046 0.000 1.119 9 M CB -0.555 32.078 32.600 0.054 0.000 1.377 9 M HN 0.405 8.695 8.290 -0.000 0.000 0.415 10 T N -4.693 109.849 114.554 -0.020 0.000 3.044 10 T HA 0.075 4.426 4.350 0.001 0.000 0.260 10 T C 0.793 175.450 174.700 -0.072 0.000 1.019 10 T CA -0.153 61.925 62.100 -0.036 0.000 0.921 10 T CB -0.235 68.617 68.868 -0.026 0.000 1.053 10 T HN 0.170 8.410 8.240 -0.000 0.000 0.533 11 T N 3.550 118.052 114.554 -0.087 0.000 2.928 11 T HA 0.140 4.491 4.350 0.001 0.000 0.305 11 T C 0.479 175.094 174.700 -0.142 0.000 1.035 11 T CA 0.110 62.148 62.100 -0.104 0.000 1.145 11 T CB 0.303 69.102 68.868 -0.114 0.000 0.963 11 T HN 0.472 8.712 8.240 -0.000 0.000 0.545 12 D N 2.576 122.895 120.400 -0.134 0.000 2.463 12 D HA 0.259 4.900 4.640 0.001 0.000 0.224 12 D C 0.829 177.059 176.300 -0.117 0.000 1.174 12 D CA -0.505 53.391 54.000 -0.174 0.000 0.829 12 D CB -0.115 40.595 40.800 -0.149 0.000 0.993 12 D HN 0.557 8.927 8.370 -0.000 0.000 0.497 13 G N -0.417 108.331 108.800 -0.087 0.000 2.552 13 G HA2 0.377 4.338 3.960 0.001 0.000 0.318 13 G HA3 0.377 4.338 3.960 0.001 0.000 0.318 13 G C -0.553 174.329 174.900 -0.030 0.000 1.240 13 G CA -0.785 44.285 45.100 -0.050 0.000 1.002 13 G HN 0.139 8.429 8.290 -0.000 0.000 0.493 14 S N -0.403 115.293 115.700 -0.008 0.000 2.498 14 S HA 0.041 4.511 4.470 0.001 0.000 0.281 14 S C 1.606 176.215 174.600 0.015 0.000 1.265 14 S CA -0.746 57.465 58.200 0.017 0.000 1.071 14 S CB 0.010 63.221 63.200 0.019 0.000 0.894 14 S HN 0.321 8.631 8.310 -0.000 0.000 0.491 15 I N 5.305 125.905 120.570 0.051 0.000 2.394 15 I HA -0.095 4.075 4.170 0.001 0.000 0.251 15 I C 2.466 178.625 176.117 0.071 0.000 1.136 15 I CA 1.157 62.492 61.300 0.058 0.000 1.425 15 I CB -2.147 35.964 38.000 0.184 0.000 1.079 15 I HN 0.633 8.843 8.210 -0.000 0.000 0.425 16 T N 1.587 116.187 114.554 0.076 0.000 2.652 16 T HA -0.172 4.178 4.350 0.001 0.000 0.267 16 T C 2.075 176.787 174.700 0.020 0.000 1.039 16 T CA 1.866 64.000 62.100 0.056 0.000 1.153 16 T CB -0.308 68.589 68.868 0.049 0.000 0.863 16 T HN 0.467 8.707 8.240 -0.000 0.000 0.428 17 A N 0.745 123.571 122.820 0.010 0.000 1.933 17 A HA -0.003 4.317 4.320 0.001 0.000 0.218 17 A C 2.298 179.873 177.584 -0.015 0.000 1.175 17 A CA 1.164 53.197 52.037 -0.007 0.000 0.628 17 A CB -0.771 18.224 19.000 -0.008 0.000 0.814 17 A HN 0.530 8.680 8.150 -0.000 0.000 0.444 18 I N -0.376 120.186 120.570 -0.014 0.000 2.226 18 I HA -0.266 3.904 4.170 0.001 0.000 0.245 18 I C 2.260 178.385 176.117 0.013 0.000 1.100 18 I CA 1.357 62.645 61.300 -0.020 0.000 1.374 18 I CB -0.256 37.705 38.000 -0.065 0.000 1.057 18 I HN 0.318 8.528 8.210 -0.000 0.000 0.413 19 I N 0.340 120.929 120.570 0.030 0.000 2.252 19 I HA -0.257 3.914 4.170 0.001 0.000 0.245 19 I C 2.406 178.435 176.117 -0.146 0.000 1.102 19 I CA 1.375 62.656 61.300 -0.033 0.000 1.385 19 I CB -0.451 37.526 38.000 -0.038 0.000 1.064 19 I HN 0.209 8.419 8.210 -0.000 0.000 0.414 20 E N 1.091 121.236 120.200 -0.092 0.000 2.085 20 E HA -0.262 4.088 4.350 0.001 0.000 0.194 20 E C 2.350 178.904 176.600 -0.077 0.000 0.994 20 E CA 1.436 57.782 56.400 -0.089 0.000 0.801 20 E CB -0.233 29.436 29.700 -0.053 0.000 0.743 20 E HN 0.547 8.907 8.360 -0.000 0.000 0.453 21 A N 0.925 123.714 122.820 -0.053 0.000 1.858 21 A HA -0.158 4.163 4.320 0.001 0.000 0.216 21 A C 2.542 180.099 177.584 -0.045 0.000 1.190 21 A CA 1.381 53.394 52.037 -0.041 0.000 0.617 21 A CB -0.781 18.202 19.000 -0.028 0.000 0.827 21 A HN 0.120 8.270 8.150 -0.000 0.000 0.443 22 V N 0.526 120.416 119.914 -0.040 0.000 2.295 22 V HA -0.238 3.882 4.120 0.001 0.000 0.246 22 V C 2.955 178.997 176.094 -0.087 0.000 1.049 22 V CA 2.549 64.830 62.300 -0.032 0.000 1.024 22 V CB -1.319 30.534 31.823 0.051 0.000 0.648 22 V HN 0.848 9.038 8.190 -0.000 0.000 0.447 23 T N -3.310 111.141 114.554 -0.171 0.000 3.054 23 T HA -0.055 4.295 4.350 0.001 0.000 0.259 23 T C 1.067 175.698 174.700 -0.115 0.000 1.092 23 T CA 0.662 62.649 62.100 -0.189 0.000 1.121 23 T CB -0.138 68.513 68.868 -0.362 0.000 0.912 23 T HN 0.569 8.809 8.240 -0.000 0.000 0.489 24 Q N 0.150 119.892 119.800 -0.097 0.000 2.494 24 Q HA -0.134 4.206 4.340 0.001 0.000 0.266 24 Q C -0.738 175.222 176.000 -0.067 0.000 1.053 24 Q CA 0.647 56.410 55.803 -0.066 0.000 1.029 24 Q CB -0.930 27.781 28.738 -0.046 0.000 1.423 24 Q HN 0.459 8.729 8.270 -0.000 0.000 0.516 25 K N 0.981 121.324 120.400 -0.094 0.000 2.267 25 K HA 0.440 4.760 4.320 0.001 0.000 0.246 25 K C -0.197 176.357 176.600 -0.076 0.000 0.954 25 K CA -0.861 55.379 56.287 -0.079 0.000 0.824 25 K CB 1.639 34.086 32.500 -0.088 0.000 1.167 25 K HN 0.049 8.299 8.250 -0.000 0.000 0.431 26 K N 1.260 121.631 120.400 -0.047 0.000 2.368 26 K HA 0.141 4.462 4.320 0.001 0.000 0.282 26 K C -0.488 176.094 176.600 -0.031 0.000 1.035 26 K CA -0.312 55.955 56.287 -0.034 0.000 0.973 26 K CB 0.612 33.101 32.500 -0.018 0.000 0.957 26 K HN 0.208 8.458 8.250 -0.000 0.000 0.474 27 V N 4.625 124.524 119.914 -0.024 0.000 2.546 27 V HA 0.153 4.274 4.120 0.001 0.000 0.284 27 V C -0.107 176.000 176.094 0.022 0.000 1.050 27 V CA -0.263 62.037 62.300 0.000 0.000 0.981 27 V CB 1.345 33.175 31.823 0.012 0.000 0.990 27 V HN 0.813 9.003 8.190 -0.000 0.000 0.474 28 E N 3.107 123.333 120.200 0.043 0.000 2.187 28 E HA 0.417 4.768 4.350 0.001 0.000 0.268 28 E C -1.136 175.506 176.600 0.070 0.000 0.896 28 E CA -0.583 55.845 56.400 0.046 0.000 0.766 28 E CB 2.348 32.075 29.700 0.043 0.000 1.142 28 E HN 0.367 8.727 8.360 -0.000 0.000 0.408 29 V N 3.251 123.198 119.914 0.056 0.000 2.385 29 V HA 0.150 4.271 4.120 0.001 0.000 0.269 29 V C 0.226 176.348 176.094 0.046 0.000 1.043 29 V CA -0.371 61.965 62.300 0.061 0.000 0.906 29 V CB 0.720 32.565 31.823 0.037 0.000 0.995 29 V HN 0.494 8.684 8.190 -0.000 0.000 0.467 30 E N 2.890 123.130 120.200 0.066 0.000 2.109 30 E HA 0.328 4.679 4.350 0.001 0.000 0.278 30 E C -0.355 176.215 176.600 -0.050 0.000 0.954 30 E CA -0.456 55.962 56.400 0.030 0.000 0.779 30 E CB 1.364 31.117 29.700 0.089 0.000 1.093 30 E HN 0.599 8.959 8.360 -0.000 0.000 0.401 31 T N 4.349 118.864 114.554 -0.066 0.000 2.870 31 T HA 0.075 4.426 4.350 0.001 0.000 0.300 31 T C 0.602 175.216 174.700 -0.143 0.000 0.989 31 T CA -0.350 61.684 62.100 -0.110 0.000 1.139 31 T CB 0.484 69.300 68.868 -0.085 0.000 0.920 31 T HN 0.195 8.435 8.240 -0.000 0.000 0.537 32 L N 1.894 122.991 121.223 -0.210 0.000 2.814 32 L HA 0.411 4.751 4.340 0.001 0.000 0.183 32 L C 1.200 177.983 176.870 -0.144 0.000 1.362 32 L CA 0.595 55.311 54.840 -0.206 0.000 1.674 32 L CB -1.172 40.693 42.059 -0.324 0.000 1.673 32 L HN 0.603 8.833 8.230 -0.000 0.000 0.869 33 E N 0.961 121.068 120.200 -0.154 0.000 2.373 33 E HA 0.258 4.608 4.350 0.001 0.000 0.267 33 E C -0.620 175.906 176.600 -0.123 0.000 1.032 33 E CA 0.033 56.377 56.400 -0.093 0.000 0.889 33 E CB 0.744 30.429 29.700 -0.024 0.000 0.984 33 E HN 0.117 8.477 8.360 -0.000 0.000 0.425 34 Q N 2.882 122.655 119.800 -0.046 0.000 2.296 34 Q HA 0.254 4.595 4.340 0.001 0.000 0.254 34 Q C -2.062 173.949 176.000 0.019 0.000 0.936 34 Q CA -0.616 55.163 55.803 -0.040 0.000 0.834 34 Q CB 0.935 29.640 28.738 -0.055 0.000 1.340 34 Q HN 0.516 8.786 8.270 -0.000 0.000 0.428 35 K N 2.768 123.203 120.400 0.058 0.000 2.587 35 K HA 0.544 4.864 4.320 0.001 0.000 0.276 35 K C -1.042 175.607 176.600 0.081 0.000 0.956 35 K CA -0.984 55.344 56.287 0.068 0.000 0.857 35 K CB 0.814 33.363 32.500 0.082 0.000 1.431 35 K HN 0.335 8.585 8.250 -0.000 0.000 0.420 36 I N 3.347 123.951 120.570 0.056 0.000 2.395 36 I HA 0.330 4.500 4.170 0.001 0.000 0.289 36 I C 0.503 176.651 176.117 0.052 0.000 1.023 36 I CA -0.611 60.724 61.300 0.059 0.000 1.350 36 I CB 0.208 38.233 38.000 0.042 0.000 1.409 36 I HN 0.711 8.921 8.210 -0.000 0.000 0.507 37 I N 3.925 124.533 120.570 0.064 0.000 2.910 37 I HA 0.678 4.848 4.170 0.001 0.000 0.310 37 I C -0.248 175.896 176.117 0.045 0.000 1.043 37 I CA -1.175 60.148 61.300 0.038 0.000 1.053 37 I CB 1.901 39.908 38.000 0.013 0.000 1.242 37 I HN 0.375 8.585 8.210 -0.000 0.000 0.452 38 R N 2.445 122.960 120.500 0.025 0.000 2.428 38 R HA 0.701 5.041 4.340 0.001 0.000 0.294 38 R C -0.352 175.959 176.300 0.020 0.000 1.000 38 R CA -0.630 55.484 56.100 0.023 0.000 0.960 38 R CB 1.824 32.132 30.300 0.013 0.000 1.076 38 R HN 0.859 9.129 8.270 -0.000 0.000 0.475 39 A N 2.600 125.431 122.820 0.019 0.000 2.440 39 A HA 0.111 4.432 4.320 0.001 0.000 0.251 39 A C -0.210 177.368 177.584 -0.009 0.000 1.089 39 A CA -0.499 51.541 52.037 0.005 0.000 0.779 39 A CB 0.045 19.046 19.000 0.002 0.000 1.022 39 A HN 0.794 8.944 8.150 -0.000 0.000 0.492 40 D N 1.555 121.942 120.400 -0.021 0.000 2.511 40 D HA 0.211 4.852 4.640 0.001 0.000 0.276 40 D C 1.032 177.315 176.300 -0.028 0.000 1.220 40 D CA -0.515 53.471 54.000 -0.023 0.000 1.077 40 D CB 0.315 41.099 40.800 -0.026 0.000 1.126 40 D HN 0.453 8.823 8.370 -0.000 0.000 0.583 41 R N -0.662 119.823 120.500 -0.025 0.000 2.081 41 R HA -0.123 4.217 4.340 0.001 0.000 0.235 41 R C 2.095 178.375 176.300 -0.033 0.000 1.131 41 R CA 1.427 57.513 56.100 -0.024 0.000 0.960 41 R CB -0.245 30.044 30.300 -0.018 0.000 0.856 41 R HN 0.651 8.921 8.270 -0.000 0.000 0.436 42 E N 0.558 120.734 120.200 -0.040 0.000 2.058 42 E HA -0.222 4.128 4.350 0.001 0.000 0.194 42 E C 1.904 178.456 176.600 -0.080 0.000 0.997 42 E CA 1.042 57.411 56.400 -0.051 0.000 0.801 42 E CB 0.034 29.704 29.700 -0.050 0.000 0.746 42 E HN 0.061 8.421 8.360 -0.000 0.000 0.450 43 L N 0.673 121.835 121.223 -0.102 0.000 2.056 43 L HA -0.091 4.250 4.340 0.001 0.000 0.207 43 L C 2.245 179.062 176.870 -0.089 0.000 1.078 43 L CA 2.034 56.787 54.840 -0.144 0.000 0.749 43 L CB -0.827 41.144 42.059 -0.146 0.000 0.901 43 L HN 0.175 8.405 8.230 -0.000 0.000 0.433 44 A N -1.055 121.733 122.820 -0.053 0.000 1.883 44 A HA -0.214 4.106 4.320 0.001 0.000 0.217 44 A C 2.225 179.789 177.584 -0.033 0.000 1.186 44 A CA 1.780 53.798 52.037 -0.033 0.000 0.624 44 A CB -0.583 18.404 19.000 -0.022 0.000 0.822 44 A HN 0.460 8.610 8.150 -0.000 0.000 0.444 45 E N -0.571 119.608 120.200 -0.035 0.000 2.051 45 E HA -0.167 4.184 4.350 0.001 0.000 0.192 45 E C 2.011 178.591 176.600 -0.034 0.000 0.991 45 E CA 1.212 57.595 56.400 -0.028 0.000 0.799 45 E CB -0.548 29.138 29.700 -0.024 0.000 0.748 45 E HN 0.485 8.845 8.360 -0.000 0.000 0.449 46 L N 0.646 121.837 121.223 -0.053 0.000 2.013 46 L HA -0.165 4.175 4.340 0.001 0.000 0.212 46 L C 2.103 178.943 176.870 -0.051 0.000 1.073 46 L CA 1.689 56.491 54.840 -0.063 0.000 0.753 46 L CB -0.381 41.607 42.059 -0.118 0.000 0.890 46 L HN 0.090 8.320 8.230 -0.000 0.000 0.432 47 L N -0.998 120.195 121.223 -0.049 0.000 2.592 47 L HA 0.119 4.459 4.340 0.001 0.000 0.227 47 L C 0.365 177.226 176.870 -0.015 0.000 1.127 47 L CA 0.087 54.911 54.840 -0.027 0.000 0.884 47 L CB -0.281 41.768 42.059 -0.016 0.000 1.065 47 L HN 0.312 8.542 8.230 -0.000 0.000 0.457 48 E N 1.207 121.396 120.200 -0.017 0.000 2.340 48 E HA -0.212 4.139 4.350 0.001 0.000 0.240 48 E C -0.211 176.384 176.600 -0.009 0.000 1.154 48 E CA 0.534 56.927 56.400 -0.012 0.000 0.717 48 E CB -1.610 28.084 29.700 -0.010 0.000 1.250 48 E HN 0.665 9.025 8.360 -0.000 0.000 0.386 49 I N -3.947 116.618 120.570 -0.009 0.000 3.457 49 I HA 0.581 4.751 4.170 0.001 0.000 0.307 49 I C -0.232 175.881 176.117 -0.007 0.000 1.138 49 I CA -1.228 60.069 61.300 -0.005 0.000 0.974 49 I CB 1.793 39.793 38.000 0.000 0.000 1.324 49 I HN -0.308 7.902 8.210 -0.000 0.000 0.485 50 D N 1.309 121.706 120.400 -0.004 0.000 2.277 50 D HA 0.216 4.856 4.640 0.001 0.000 0.250 50 D C -0.658 175.640 176.300 -0.004 0.000 1.032 50 D CA -0.248 53.749 54.000 -0.005 0.000 0.947 50 D CB 1.584 42.382 40.800 -0.003 0.000 1.159 50 D HN 0.562 8.932 8.370 -0.000 0.000 0.460 51 E N -0.262 119.935 120.200 -0.006 0.000 2.465 51 E HA 0.211 4.562 4.350 0.001 0.000 0.260 51 E C 0.838 177.437 176.600 -0.002 0.000 0.980 51 E CA 0.509 56.905 56.400 -0.006 0.000 0.927 51 E CB 0.121 29.817 29.700 -0.008 0.000 0.934 51 E HN 0.670 9.030 8.360 -0.000 0.000 0.459 52 G N 3.899 112.699 108.800 0.000 0.000 2.199 52 G HA2 -0.227 3.734 3.960 0.001 0.000 0.254 52 G HA3 -0.227 3.734 3.960 0.001 0.000 0.254 52 G C -0.131 174.774 174.900 0.008 0.000 0.982 52 G CA 0.141 45.243 45.100 0.004 0.000 0.632 52 G HN 0.644 8.934 8.290 -0.000 0.000 0.529 53 D N 1.286 121.691 120.400 0.009 0.000 2.382 53 D HA 0.402 5.043 4.640 0.001 0.000 0.240 53 D C 0.802 177.117 176.300 0.025 0.000 1.146 53 D CA 0.124 54.133 54.000 0.015 0.000 0.897 53 D CB 0.545 41.352 40.800 0.012 0.000 1.197 53 D HN 0.503 8.873 8.370 -0.000 0.000 0.432 54 E N 0.121 120.338 120.200 0.028 0.000 2.316 54 E HA 0.321 4.671 4.350 0.001 0.000 0.275 54 E C -0.746 175.888 176.600 0.057 0.000 1.029 54 E CA -0.294 56.130 56.400 0.039 0.000 0.871 54 E CB 1.206 30.926 29.700 0.034 0.000 1.022 54 E HN 0.041 8.401 8.360 -0.000 0.000 0.418 55 V N 3.579 123.542 119.914 0.081 0.000 2.577 55 V HA 0.131 4.251 4.120 0.001 0.000 0.303 55 V C -0.372 175.800 176.094 0.129 0.000 1.042 55 V CA -0.994 61.379 62.300 0.121 0.000 0.872 55 V CB 1.917 33.847 31.823 0.179 0.000 0.998 55 V HN 0.623 8.813 8.190 -0.000 0.000 0.423 56 N N 2.854 121.621 118.700 0.110 0.000 2.475 56 N HA 0.233 4.973 4.740 0.001 0.000 0.267 56 N C -1.210 174.354 175.510 0.090 0.000 1.169 56 N CA -0.035 53.066 53.050 0.085 0.000 0.947 56 N CB 0.415 38.930 38.487 0.048 0.000 1.061 56 N HN 0.647 9.027 8.380 -0.000 0.000 0.466 57 Y N 3.692 123.938 120.300 -0.090 0.000 2.335 57 Y HA 0.499 5.049 4.550 0.000 0.000 0.338 57 Y C -0.540 175.238 175.900 -0.203 0.000 0.977 57 Y CA -0.895 57.065 58.100 -0.233 0.000 1.114 57 Y CB 0.750 39.093 38.460 -0.195 0.000 1.182 57 Y HN 0.499 8.779 8.280 -0.000 0.000 0.463 58 R N 4.790 124.853 120.500 -0.729 0.000 2.651 58 R HA 0.763 5.104 4.340 0.001 0.000 0.278 58 R C -2.293 173.584 176.300 -0.704 0.000 1.010 58 R CA -0.744 55.011 56.100 -0.574 0.000 0.896 58 R CB 1.794 31.915 30.300 -0.298 0.000 1.211 58 R HN 0.568 8.838 8.270 -0.000 0.000 0.456 59 V N 4.631 124.228 119.914 -0.529 0.000 2.604 59 V HA 0.575 4.695 4.120 0.001 0.000 0.305 59 V C -0.258 175.662 176.094 -0.290 0.000 1.043 59 V CA -0.673 61.393 62.300 -0.391 0.000 0.888 59 V CB 1.642 33.262 31.823 -0.339 0.000 0.995 59 V HN 0.617 8.807 8.190 -0.000 0.000 0.429 60 V N 1.764 121.546 119.914 -0.219 0.000 3.040 60 V HA 0.691 4.812 4.120 0.001 0.000 0.312 60 V C -1.400 174.627 176.094 -0.110 0.000 1.115 60 V CA -0.914 61.280 62.300 -0.177 0.000 0.998 60 V CB 2.046 33.825 31.823 -0.074 0.000 1.042 60 V HN 0.695 8.885 8.190 -0.000 0.000 0.433 61 Y N 1.660 121.975 120.300 0.025 0.000 2.419 61 Y HA 0.709 5.260 4.550 0.001 0.000 0.328 61 Y C 0.079 176.027 175.900 0.081 0.000 1.162 61 Y CA -1.228 56.909 58.100 0.063 0.000 1.174 61 Y CB 2.045 40.540 38.460 0.058 0.000 1.228 61 Y HN 0.495 8.775 8.280 -0.000 0.000 0.473 62 L N 3.959 125.371 121.223 0.314 0.000 2.287 62 L HA 0.551 4.891 4.340 0.001 0.000 0.287 62 L C -0.277 176.744 176.870 0.251 0.000 1.022 62 L CA -0.600 54.386 54.840 0.243 0.000 0.814 62 L CB 1.148 43.352 42.059 0.241 0.000 1.217 62 L HN 0.569 8.799 8.230 -0.000 0.000 0.420 63 R N 2.382 122.998 120.500 0.194 0.000 2.460 63 R HA 0.825 5.165 4.340 0.001 0.000 0.303 63 R C -0.823 175.562 176.300 0.142 0.000 0.968 63 R CA -0.524 55.681 56.100 0.176 0.000 0.889 63 R CB 2.328 32.702 30.300 0.123 0.000 1.123 63 R HN 0.769 9.039 8.270 -0.000 0.000 0.455 64 A N 3.153 126.085 122.820 0.186 0.000 2.422 64 A HA 0.458 4.778 4.320 0.001 0.000 0.302 64 A C -0.235 177.409 177.584 0.099 0.000 1.041 64 A CA -0.603 51.451 52.037 0.029 0.000 0.708 64 A CB 1.268 20.087 19.000 -0.302 0.000 1.257 64 A HN 0.864 9.014 8.150 -0.000 0.000 0.414 65 N N 0.284 119.005 118.700 0.034 0.000 1.175 65 N HA -0.236 4.504 4.740 0.001 0.000 0.114 65 N C 1.230 176.773 175.510 0.055 0.000 0.804 65 N CA 2.656 55.732 53.050 0.042 0.000 0.858 65 N CB -1.135 37.384 38.487 0.053 0.000 1.032 65 N HN 1.343 9.723 8.380 -0.000 0.000 0.617 66 G N -0.092 108.736 108.800 0.046 0.000 2.920 66 G HA2 0.111 4.071 3.960 0.001 0.000 0.208 66 G HA3 0.111 4.071 3.960 0.001 0.000 0.208 66 G C -0.054 174.860 174.900 0.024 0.000 1.159 66 G CA 0.519 45.637 45.100 0.030 0.000 0.784 66 G HN 0.516 8.806 8.290 -0.000 0.000 0.535 67 E N -0.306 119.929 120.200 0.058 0.000 2.212 67 E HA 0.428 4.778 4.350 0.001 0.000 0.270 67 E C -0.683 175.907 176.600 -0.017 0.000 0.956 67 E CA -0.862 55.524 56.400 -0.023 0.000 0.825 67 E CB 2.225 31.870 29.700 -0.093 0.000 1.167 67 E HN 0.041 8.401 8.360 -0.000 0.000 0.400 68 I N 2.658 123.123 120.570 -0.174 0.000 2.436 68 I HA -0.011 4.159 4.170 0.001 0.000 0.289 68 I C 0.073 176.091 176.117 -0.165 0.000 1.083 68 I CA 0.284 61.483 61.300 -0.168 0.000 1.372 68 I CB 0.068 37.827 38.000 -0.401 0.000 1.408 68 I HN 0.601 8.811 8.210 -0.000 0.000 0.516 69 Y N 4.974 125.307 120.300 0.056 0.000 2.481 69 Y HA 0.491 5.041 4.550 0.001 0.000 0.258 69 Y C 1.000 177.156 175.900 0.426 0.000 1.103 69 Y CA -0.027 58.171 58.100 0.164 0.000 1.287 69 Y CB 0.596 39.108 38.460 0.088 0.000 1.108 69 Y HN 0.625 8.905 8.280 -0.000 0.000 0.529 70 A N 0.094 123.186 122.820 0.452 0.000 2.574 70 A HA 0.580 4.900 4.320 0.001 0.000 0.297 70 A C -1.384 176.402 177.584 0.337 0.000 1.062 70 A CA -0.906 51.386 52.037 0.425 0.000 0.686 70 A CB 1.466 20.765 19.000 0.497 0.000 1.285 70 A HN 0.010 8.160 8.150 -0.000 0.000 0.403 71 K N 0.973 121.562 120.400 0.316 0.000 2.221 71 K HA 0.815 5.135 4.320 0.001 0.000 0.258 71 K C -0.706 176.034 176.600 0.232 0.000 0.944 71 K CA -0.252 56.256 56.287 0.367 0.000 0.823 71 K CB 1.749 34.500 32.500 0.418 0.000 1.113 71 K HN 1.349 9.599 8.250 -0.000 0.000 0.431 72 A N 4.341 127.237 122.820 0.125 0.000 2.520 72 A HA 0.673 4.993 4.320 0.001 0.000 0.298 72 A C -1.463 176.074 177.584 -0.078 0.000 1.051 72 A CA -0.795 51.242 52.037 0.000 0.000 0.690 72 A CB 0.894 19.889 19.000 -0.009 0.000 1.281 72 A HN 0.683 8.833 8.150 -0.000 0.000 0.402 73 I N 1.661 122.152 120.570 -0.131 0.000 2.533 73 I HA 0.534 4.704 4.170 0.001 0.000 0.290 73 I C 0.101 176.047 176.117 -0.286 0.000 1.056 73 I CA -0.369 60.777 61.300 -0.257 0.000 1.057 73 I CB 2.572 40.494 38.000 -0.130 0.000 1.240 73 I HN 0.729 8.939 8.210 -0.000 0.000 0.423 74 S N 4.733 120.175 115.700 -0.428 0.000 2.542 74 S HA 0.776 5.246 4.470 0.001 0.000 0.293 74 S C -1.119 173.240 174.600 -0.402 0.000 1.089 74 S CA -0.672 57.360 58.200 -0.281 0.000 0.961 74 S CB 1.552 64.647 63.200 -0.174 0.000 1.062 74 S HN 0.300 8.610 8.310 -0.000 0.000 0.483 75 F N 0.767 120.706 119.950 -0.017 0.000 2.460 75 F HA 0.508 5.035 4.527 0.000 0.000 0.341 75 F C 0.164 175.971 175.800 0.012 0.000 1.130 75 F CA -0.475 57.554 58.000 0.048 0.000 0.962 75 F CB 2.423 41.463 39.000 0.067 0.000 1.171 75 F HN 0.568 8.868 8.300 -0.000 0.000 0.436 76 T N 4.877 119.530 114.554 0.164 0.000 2.833 76 T HA 0.348 4.699 4.350 0.001 0.000 0.297 76 T C -2.812 171.947 174.700 0.098 0.000 1.015 76 T CA -1.694 60.470 62.100 0.108 0.000 0.963 76 T CB 1.453 70.378 68.868 0.094 0.000 0.955 76 T HN 0.147 8.387 8.240 -0.000 0.000 0.449 77 P HA 0.163 4.583 4.420 -0.000 0.000 0.271 77 P C 0.378 177.697 177.300 0.032 0.000 1.220 77 P CA -0.455 62.676 63.100 0.051 0.000 0.768 77 P CB 0.959 32.677 31.700 0.029 0.000 0.848 78 L N 4.176 125.421 121.223 0.036 0.000 2.179 78 L HA -0.117 4.223 4.340 0.001 0.000 0.208 78 L C 2.435 179.311 176.870 0.010 0.000 1.096 78 L CA 1.914 56.772 54.840 0.030 0.000 0.779 78 L CB -1.136 40.945 42.059 0.036 0.000 0.922 78 L HN 0.414 8.644 8.230 -0.000 0.000 0.443 79 K N -0.401 120.003 120.400 0.007 0.000 2.362 79 K HA -0.082 4.239 4.320 0.001 0.000 0.200 79 K C 0.897 177.491 176.600 -0.011 0.000 1.046 79 K CA 1.056 57.343 56.287 0.001 0.000 0.952 79 K CB -0.138 32.364 32.500 0.003 0.000 0.753 79 K HN 0.158 8.408 8.250 -0.000 0.000 0.466 80 R N 1.402 121.887 120.500 -0.024 0.000 2.997 80 R HA 0.351 4.692 4.340 0.001 0.000 0.358 80 R C -0.910 175.336 176.300 -0.091 0.000 1.191 80 R CA -0.274 55.803 56.100 -0.039 0.000 1.113 80 R CB 0.433 30.715 30.300 -0.029 0.000 1.433 80 R HN 0.089 8.359 8.270 -0.000 0.000 0.584 81 L N 0.990 122.159 121.223 -0.089 0.000 2.329 81 L HA 0.379 4.719 4.340 0.001 0.000 0.279 81 L C 0.436 177.264 176.870 -0.070 0.000 1.014 81 L CA -1.120 53.628 54.840 -0.153 0.000 0.814 81 L CB 1.620 43.642 42.059 -0.061 0.000 1.257 81 L HN 0.074 8.304 8.230 -0.000 0.000 0.424 82 E N 1.848 121.999 120.200 -0.082 0.000 2.418 82 E HA 0.007 4.357 4.350 0.001 0.000 0.261 82 E C 0.496 177.118 176.600 0.037 0.000 1.070 82 E CA -0.037 56.361 56.400 -0.003 0.000 0.931 82 E CB 0.611 30.322 29.700 0.019 0.000 0.954 82 E HN 0.448 8.808 8.360 -0.000 0.000 0.439 83 N N 0.960 119.686 118.700 0.042 0.000 2.061 83 N HA -0.190 4.550 4.740 0.001 0.000 0.193 83 N C 1.670 177.215 175.510 0.058 0.000 1.030 83 N CA 1.981 55.059 53.050 0.047 0.000 0.856 83 N CB -0.295 38.217 38.487 0.042 0.000 1.023 83 N HN 0.509 8.889 8.380 -0.000 0.000 0.424 84 S N -0.282 115.464 115.700 0.078 0.000 2.414 84 S HA -0.019 4.451 4.470 0.001 0.000 0.227 84 S C 1.998 176.607 174.600 0.014 0.000 1.022 84 S CA 0.087 58.349 58.200 0.103 0.000 0.958 84 S CB -0.729 62.592 63.200 0.202 0.000 0.797 84 S HN 0.325 8.635 8.310 -0.000 0.000 0.493 85 F N 2.871 122.610 119.950 -0.352 0.000 2.095 85 F HA -0.048 4.479 4.527 0.001 0.000 0.298 85 F C 2.834 178.497 175.800 -0.229 0.000 1.104 85 F CA 1.820 59.477 58.000 -0.572 0.000 1.232 85 F CB -0.174 38.513 39.000 -0.523 0.000 0.987 85 F HN 0.121 8.421 8.300 -0.000 0.000 0.475 86 R N 0.542 121.142 120.500 0.166 0.000 2.092 86 R HA -0.165 4.176 4.340 0.001 0.000 0.231 86 R C 2.081 178.399 176.300 0.031 0.000 1.119 86 R CA 1.905 58.078 56.100 0.122 0.000 0.970 86 R CB -0.368 29.986 30.300 0.090 0.000 0.864 86 R HN 0.404 8.674 8.270 -0.000 0.000 0.440 87 E N 0.298 120.508 120.200 0.016 0.000 2.058 87 E HA -0.199 4.151 4.350 0.001 0.000 0.194 87 E C 1.659 178.244 176.600 -0.024 0.000 0.997 87 E CA 1.514 57.916 56.400 0.004 0.000 0.801 87 E CB -0.078 29.634 29.700 0.020 0.000 0.746 87 E HN 0.374 8.734 8.360 -0.000 0.000 0.450 88 D N 0.582 120.948 120.400 -0.057 0.000 2.144 88 D HA -0.147 4.493 4.640 0.001 0.000 0.199 88 D C 1.969 178.190 176.300 -0.132 0.000 0.984 88 D CA 0.622 54.565 54.000 -0.094 0.000 0.834 88 D CB -0.177 40.551 40.800 -0.119 0.000 0.955 88 D HN 0.054 8.424 8.370 -0.000 0.000 0.465 89 L N 0.309 121.436 121.223 -0.159 0.000 2.027 89 L HA -0.115 4.226 4.340 0.001 0.000 0.206 89 L C 2.008 178.848 176.870 -0.050 0.000 1.074 89 L CA 1.401 56.178 54.840 -0.106 0.000 0.745 89 L CB -0.320 41.721 42.059 -0.030 0.000 0.898 89 L HN -0.073 8.157 8.230 -0.000 0.000 0.433 90 M N -0.928 118.657 119.600 -0.025 0.000 2.476 90 M HA -0.065 4.416 4.480 0.001 0.000 0.262 90 M C 2.213 178.502 176.300 -0.019 0.000 1.079 90 M CA 1.163 56.455 55.300 -0.013 0.000 1.104 90 M CB -1.133 31.469 32.600 0.003 0.000 1.409 90 M HN 0.269 8.559 8.290 -0.000 0.000 0.467 91 R N 0.513 120.997 120.500 -0.027 0.000 2.148 91 R HA 0.152 4.492 4.340 0.001 0.000 0.223 91 R C 0.956 177.237 176.300 -0.031 0.000 1.088 91 R CA 0.746 56.831 56.100 -0.025 0.000 0.985 91 R CB -0.267 30.018 30.300 -0.025 0.000 0.880 91 R HN 0.383 8.653 8.270 -0.000 0.000 0.451 92 A N 2.395 125.190 122.820 -0.042 0.000 2.739 92 A HA -0.191 4.129 4.320 0.001 0.000 0.296 92 A C 0.782 178.341 177.584 -0.042 0.000 1.488 92 A CA 1.275 53.283 52.037 -0.047 0.000 0.746 92 A CB -1.691 17.283 19.000 -0.045 0.000 1.047 92 A HN 0.699 8.849 8.150 -0.000 0.000 0.477 93 D N -1.311 119.064 120.400 -0.042 0.000 2.403 93 D HA 0.145 4.786 4.640 0.001 0.000 0.280 93 D C 0.421 176.698 176.300 -0.037 0.000 1.091 93 D CA 0.436 54.415 54.000 -0.034 0.000 0.884 93 D CB -0.191 40.594 40.800 -0.026 0.000 1.427 93 D HN 0.622 8.992 8.370 -0.000 0.000 0.504 94 I N 2.910 123.450 120.570 -0.049 0.000 2.396 94 I HA 0.227 4.398 4.170 0.001 0.000 0.289 94 I C -2.164 173.916 176.117 -0.062 0.000 1.056 94 I CA -1.790 59.477 61.300 -0.054 0.000 1.365 94 I CB 1.046 39.006 38.000 -0.067 0.000 1.407 94 I HN -0.231 7.979 8.210 -0.000 0.000 0.509 95 P HA 0.086 4.506 4.420 -0.000 0.000 0.267 95 P C 0.993 178.263 177.300 -0.049 0.000 1.200 95 P CA -0.000 63.078 63.100 -0.036 0.000 0.772 95 P CB 0.787 32.481 31.700 -0.010 0.000 0.855 96 I N 1.358 121.903 120.570 -0.042 0.000 2.208 96 I HA -0.253 3.917 4.170 0.001 0.000 0.245 96 I C 2.391 178.507 176.117 -0.002 0.000 1.097 96 I CA 2.090 63.368 61.300 -0.037 0.000 1.363 96 I CB -0.918 37.079 38.000 -0.005 0.000 1.051 96 I HN 0.557 8.767 8.210 -0.000 0.000 0.413 97 G N 0.750 109.564 108.800 0.025 0.000 2.469 97 G HA2 -0.277 3.683 3.960 0.001 0.000 0.219 97 G HA3 -0.277 3.683 3.960 0.001 0.000 0.219 97 G C 1.739 176.653 174.900 0.024 0.000 1.150 97 G CA 0.804 45.929 45.100 0.043 0.000 0.763 97 G HN 0.329 8.619 8.290 -0.000 0.000 0.561 98 K N -0.196 120.203 120.400 -0.001 0.000 2.148 98 K HA 0.124 4.444 4.320 0.001 0.000 0.204 98 K C 2.430 179.012 176.600 -0.029 0.000 1.050 98 K CA 0.594 56.873 56.287 -0.013 0.000 0.942 98 K CB -0.162 32.326 32.500 -0.020 0.000 0.724 98 K HN 0.366 8.616 8.250 -0.000 0.000 0.446 99 I N 0.702 121.226 120.570 -0.077 0.000 2.226 99 I HA -0.306 3.865 4.170 0.001 0.000 0.245 99 I C 2.361 178.470 176.117 -0.014 0.000 1.100 99 I CA 1.285 62.495 61.300 -0.149 0.000 1.374 99 I CB -0.278 37.422 38.000 -0.501 0.000 1.057 99 I HN 0.191 8.401 8.210 -0.000 0.000 0.413 100 M N -0.038 119.594 119.600 0.053 0.000 2.080 100 M HA -0.222 4.258 4.480 0.001 0.000 0.260 100 M C 2.559 178.946 176.300 0.145 0.000 1.068 100 M CA 1.842 57.264 55.300 0.203 0.000 1.109 100 M CB -0.474 32.229 32.600 0.172 0.000 1.342 100 M HN 0.119 8.409 8.290 -0.000 0.000 0.405 101 R N 0.243 120.789 120.500 0.076 0.000 2.094 101 R HA -0.193 4.147 4.340 0.001 0.000 0.239 101 R C 2.306 178.620 176.300 0.024 0.000 1.137 101 R CA 1.721 57.847 56.100 0.044 0.000 0.943 101 R CB -0.361 29.950 30.300 0.019 0.000 0.850 101 R HN 0.303 8.573 8.270 -0.000 0.000 0.433 102 K N -0.160 120.236 120.400 -0.006 0.000 2.103 102 K HA -0.164 4.156 4.320 0.001 0.000 0.207 102 K C 1.135 177.604 176.600 -0.219 0.000 1.048 102 K CA 1.395 57.610 56.287 -0.121 0.000 0.930 102 K CB 0.012 32.409 32.500 -0.171 0.000 0.716 102 K HN 0.422 8.672 8.250 -0.000 0.000 0.444 103 H N 0.309 119.401 119.070 0.038 0.000 2.517 103 H HA 0.115 4.672 4.556 0.000 0.000 0.282 103 H C -0.389 174.986 175.328 0.079 0.000 1.023 103 H CA 0.132 56.232 56.048 0.087 0.000 1.169 103 H CB -0.172 29.713 29.762 0.206 0.000 1.454 103 H HN 0.350 8.630 8.280 -0.000 0.000 0.556 104 N N 0.956 119.724 118.700 0.113 0.000 2.714 104 N HA -0.189 4.552 4.740 0.001 0.000 0.252 104 N C -0.725 174.847 175.510 0.103 0.000 1.014 104 N CA -0.099 53.003 53.050 0.086 0.000 0.735 104 N CB -1.106 37.419 38.487 0.063 0.000 0.924 104 N HN 0.308 8.688 8.380 -0.000 0.000 0.540 105 I N 1.178 121.810 120.570 0.105 0.000 2.496 105 I HA 0.026 4.196 4.170 0.001 0.000 0.285 105 I C 0.833 177.003 176.117 0.087 0.000 1.080 105 I CA 0.384 61.707 61.300 0.038 0.000 1.404 105 I CB 0.599 38.556 38.000 -0.070 0.000 1.403 105 I HN 0.126 8.336 8.210 -0.000 0.000 0.539 106 E N 5.239 125.540 120.200 0.169 0.000 2.231 106 E HA 0.776 5.127 4.350 0.001 0.000 0.277 106 E C -0.664 176.086 176.600 0.250 0.000 0.999 106 E CA -0.633 55.867 56.400 0.167 0.000 0.827 106 E CB 1.733 31.512 29.700 0.131 0.000 1.101 106 E HN 0.688 9.049 8.360 -0.000 0.000 0.393 107 A N 2.362 125.270 122.820 0.145 0.000 2.540 107 A HA 0.653 4.974 4.320 0.001 0.000 0.291 107 A C -1.365 176.262 177.584 0.072 0.000 1.083 107 A CA -0.986 51.131 52.037 0.134 0.000 0.650 107 A CB 1.360 20.441 19.000 0.134 0.000 1.292 107 A HN 0.689 8.839 8.150 -0.000 0.000 0.435 108 R N -0.440 120.095 120.500 0.059 0.000 2.888 108 R HA 0.912 5.253 4.340 0.001 0.000 0.264 108 R C -1.029 175.297 176.300 0.043 0.000 1.045 108 R CA -1.004 55.117 56.100 0.034 0.000 0.962 108 R CB 1.388 31.699 30.300 0.019 0.000 1.210 108 R HN 0.556 8.826 8.270 -0.000 0.000 0.479 109 R N -0.028 120.483 120.500 0.019 0.000 2.664 109 R HA 0.330 4.671 4.340 0.001 0.000 0.286 109 R C -1.074 175.243 176.300 0.029 0.000 0.967 109 R CA -0.597 55.521 56.100 0.030 0.000 0.933 109 R CB 2.079 32.337 30.300 -0.070 0.000 1.146 109 R HN 0.623 8.893 8.270 -0.000 0.000 0.468 110 E N 2.445 122.685 120.200 0.068 0.000 2.235 110 E HA 0.277 4.627 4.350 0.001 0.000 0.252 110 E C -0.551 176.093 176.600 0.073 0.000 0.886 110 E CA -0.313 56.117 56.400 0.050 0.000 0.767 110 E CB 1.461 31.185 29.700 0.040 0.000 1.205 110 E HN 0.376 8.736 8.360 -0.000 0.000 0.421 111 I N 3.658 124.254 120.570 0.044 0.000 2.517 111 I HA 0.046 4.217 4.170 0.001 0.000 0.285 111 I C 1.460 177.603 176.117 0.043 0.000 1.106 111 I CA 0.389 61.717 61.300 0.046 0.000 1.402 111 I CB 0.548 38.555 38.000 0.011 0.000 1.399 111 I HN 0.477 8.687 8.210 -0.000 0.000 0.535 112 R N 4.854 125.359 120.500 0.008 0.000 2.128 112 R HA 0.070 4.410 4.340 0.001 0.000 0.211 112 R C -0.607 175.828 176.300 0.224 0.000 1.067 112 R CA 0.657 56.796 56.100 0.066 0.000 1.010 112 R CB 0.297 30.608 30.300 0.018 0.000 0.922 112 R HN 0.776 9.046 8.270 -0.000 0.000 0.457 113 W N -1.643 119.684 121.300 0.043 0.000 3.146 113 W HA 0.585 5.245 4.660 0.001 0.000 0.319 113 W C -1.606 174.937 176.519 0.040 0.000 1.258 113 W CA -1.185 56.180 57.345 0.033 0.000 1.189 113 W CB 0.910 30.382 29.460 0.019 0.000 1.412 113 W HN -0.256 7.924 8.180 -0.000 0.000 0.567 114 S N 1.950 117.876 115.700 0.376 0.000 2.626 114 S HA 0.795 5.265 4.470 0.001 0.000 0.275 114 S C -1.245 173.512 174.600 0.263 0.000 1.175 114 S CA -0.851 57.516 58.200 0.279 0.000 0.982 114 S CB 0.496 63.776 63.200 0.134 0.000 1.093 114 S HN 1.014 9.324 8.310 -0.000 0.000 0.472 115 R N 1.378 122.037 120.500 0.264 0.000 2.664 115 R HA 0.650 4.991 4.340 0.001 0.000 0.266 115 R C -1.880 174.504 176.300 0.140 0.000 1.046 115 R CA -1.071 55.128 56.100 0.165 0.000 0.885 115 R CB 0.570 30.941 30.300 0.119 0.000 1.254 115 R HN 0.284 8.554 8.270 -0.000 0.000 0.465 116 V N 1.718 121.684 119.914 0.087 0.000 2.530 116 V HA 0.262 4.382 4.120 0.001 0.000 0.282 116 V C 0.082 176.214 176.094 0.063 0.000 1.048 116 V CA 0.078 62.419 62.300 0.068 0.000 0.997 116 V CB 1.042 32.882 31.823 0.028 0.000 0.987 116 V HN 0.691 8.881 8.190 -0.000 0.000 0.477 117 E N 2.708 122.957 120.200 0.082 0.000 2.312 117 E HA 0.516 4.866 4.350 0.001 0.000 0.267 117 E C -1.315 175.316 176.600 0.053 0.000 0.894 117 E CA -0.963 55.477 56.400 0.067 0.000 0.773 117 E CB 2.269 32.035 29.700 0.110 0.000 1.241 117 E HN 0.623 8.983 8.360 -0.000 0.000 0.432 118 E N 1.064 121.281 120.200 0.028 0.000 2.130 118 E HA 0.351 4.702 4.350 0.001 0.000 0.284 118 E C -0.711 175.895 176.600 0.008 0.000 1.018 118 E CA -0.342 56.068 56.400 0.017 0.000 0.817 118 E CB 1.301 31.004 29.700 0.006 0.000 1.078 118 E HN 0.505 8.865 8.360 -0.000 0.000 0.396 119 A N 3.487 126.308 122.820 0.001 0.000 2.483 119 A HA 0.191 4.511 4.320 0.001 0.000 0.238 119 A C 0.104 177.666 177.584 -0.037 0.000 1.070 119 A CA -0.557 51.459 52.037 -0.034 0.000 0.770 119 A CB 0.019 18.988 19.000 -0.053 0.000 1.008 119 A HN 0.697 8.847 8.150 -0.000 0.000 0.497 120 D N 1.095 121.464 120.400 -0.051 0.000 2.363 120 D HA 0.078 4.719 4.640 0.001 0.000 0.240 120 D C 1.039 177.316 176.300 -0.039 0.000 1.236 120 D CA -0.344 53.632 54.000 -0.039 0.000 0.927 120 D CB 0.239 41.016 40.800 -0.038 0.000 1.150 120 D HN 0.346 8.716 8.370 -0.000 0.000 0.458 121 L N 0.967 122.173 121.223 -0.028 0.000 2.043 121 L HA -0.118 4.223 4.340 0.001 0.000 0.212 121 L C 2.106 178.959 176.870 -0.029 0.000 1.075 121 L CA 2.695 57.520 54.840 -0.025 0.000 0.752 121 L CB -1.322 40.727 42.059 -0.017 0.000 0.891 121 L HN 0.572 8.802 8.230 -0.000 0.000 0.432 122 A N -0.579 122.223 122.820 -0.030 0.000 1.902 122 A HA -0.189 4.131 4.320 0.001 0.000 0.217 122 A C 2.274 179.834 177.584 -0.039 0.000 1.181 122 A CA 2.028 54.049 52.037 -0.027 0.000 0.623 122 A CB -1.008 17.979 19.000 -0.023 0.000 0.818 122 A HN 0.539 8.689 8.150 -0.000 0.000 0.443 123 L N -0.540 120.643 121.223 -0.068 0.000 2.072 123 L HA 0.098 4.438 4.340 0.001 0.000 0.205 123 L C 2.663 179.488 176.870 -0.076 0.000 1.079 123 L CA 1.970 56.750 54.840 -0.099 0.000 0.752 123 L CB -0.793 41.149 42.059 -0.196 0.000 0.906 123 L HN 0.325 8.555 8.230 -0.000 0.000 0.436 124 A N -0.156 122.627 122.820 -0.061 0.000 1.892 124 A HA -0.331 3.990 4.320 0.001 0.000 0.218 124 A C 2.473 180.031 177.584 -0.042 0.000 1.188 124 A CA 2.371 54.381 52.037 -0.044 0.000 0.631 124 A CB -0.725 18.256 19.000 -0.032 0.000 0.822 124 A HN 0.533 8.683 8.150 -0.000 0.000 0.447 125 K N -0.459 119.920 120.400 -0.036 0.000 2.025 125 K HA -0.180 4.141 4.320 0.001 0.000 0.207 125 K C 2.104 178.683 176.600 -0.034 0.000 1.049 125 K CA 1.522 57.791 56.287 -0.030 0.000 0.933 125 K CB -0.224 32.264 32.500 -0.020 0.000 0.714 125 K HN 0.602 8.852 8.250 -0.000 0.000 0.438 126 E N 0.557 120.741 120.200 -0.026 0.000 2.086 126 E HA -0.222 4.128 4.350 0.001 0.000 0.200 126 E C 1.829 178.379 176.600 -0.083 0.000 1.012 126 E CA 1.594 57.985 56.400 -0.015 0.000 0.812 126 E CB -0.065 29.651 29.700 0.028 0.000 0.743 126 E HN 0.368 8.728 8.360 -0.000 0.000 0.453 127 L N -0.624 120.542 121.223 -0.095 0.000 2.478 127 L HA 0.106 4.446 4.340 0.001 0.000 0.223 127 L C 1.354 178.147 176.870 -0.128 0.000 1.140 127 L CA 0.351 55.107 54.840 -0.140 0.000 0.842 127 L CB -0.173 41.831 42.059 -0.092 0.000 0.953 127 L HN 0.386 8.616 8.230 -0.000 0.000 0.452 128 G N 2.139 110.885 108.800 -0.090 0.000 2.314 128 G HA2 -0.279 3.681 3.960 0.001 0.000 0.292 128 G HA3 -0.279 3.681 3.960 0.001 0.000 0.292 128 G C 0.094 174.952 174.900 -0.070 0.000 1.059 128 G CA 0.535 45.590 45.100 -0.076 0.000 0.982 128 G HN 0.508 8.798 8.290 -0.000 0.000 0.505 129 I N -3.320 117.217 120.570 -0.055 0.000 2.460 129 I HA 0.841 5.012 4.170 0.001 0.000 0.298 129 I C 0.969 177.071 176.117 -0.025 0.000 0.989 129 I CA -0.838 60.438 61.300 -0.040 0.000 1.173 129 I CB 1.759 39.743 38.000 -0.027 0.000 1.338 129 I HN 0.071 8.281 8.210 -0.000 0.000 0.456 130 A N 3.456 126.265 122.820 -0.018 0.000 1.878 130 A HA -0.041 4.280 4.320 0.001 0.000 0.213 130 A C 0.986 178.568 177.584 -0.003 0.000 1.192 130 A CA 0.864 52.895 52.037 -0.011 0.000 0.619 130 A CB -0.303 18.692 19.000 -0.008 0.000 0.837 130 A HN 0.864 9.014 8.150 -0.000 0.000 0.446 131 D N -0.184 120.218 120.400 0.003 0.000 2.325 131 D HA 0.200 4.841 4.640 0.001 0.000 0.251 131 D C 0.720 177.026 176.300 0.010 0.000 1.196 131 D CA -0.166 53.840 54.000 0.010 0.000 0.866 131 D CB 0.636 41.449 40.800 0.022 0.000 1.101 131 D HN 0.209 8.579 8.370 -0.000 0.000 0.476 132 R N 2.549 123.053 120.500 0.006 0.000 2.323 132 R HA 0.071 4.412 4.340 0.001 0.000 0.198 132 R C 0.565 176.875 176.300 0.016 0.000 0.988 132 R CA 0.119 56.221 56.100 0.004 0.000 1.041 132 R CB 0.292 30.591 30.300 -0.002 0.000 0.926 132 R HN 0.220 8.490 8.270 -0.000 0.000 0.476 133 R N 1.160 121.673 120.500 0.021 0.000 2.401 133 R HA 0.102 4.442 4.340 0.001 0.000 0.299 133 R C -0.175 176.159 176.300 0.056 0.000 1.064 133 R CA -0.079 56.037 56.100 0.027 0.000 1.000 133 R CB 0.983 31.285 30.300 0.004 0.000 0.973 133 R HN -0.051 8.219 8.270 -0.000 0.000 0.438 134 V N 0.873 120.841 119.914 0.089 0.000 2.960 134 V HA 0.572 4.693 4.120 0.001 0.000 0.315 134 V C -0.066 176.129 176.094 0.167 0.000 1.087 134 V CA -1.189 61.206 62.300 0.157 0.000 0.982 134 V CB 1.925 33.875 31.823 0.212 0.000 1.039 134 V HN 0.550 8.740 8.190 -0.000 0.000 0.437 135 I N 3.107 123.808 120.570 0.218 0.000 2.325 135 I HA 0.455 4.626 4.170 0.001 0.000 0.291 135 I C 0.515 176.737 176.117 0.175 0.000 1.019 135 I CA 0.438 61.876 61.300 0.230 0.000 1.302 135 I CB 1.490 39.692 38.000 0.336 0.000 1.401 135 I HN 0.824 9.034 8.210 -0.000 0.000 0.485 136 S N 7.227 123.038 115.700 0.184 0.000 2.454 136 S HA 0.770 5.240 4.470 0.001 0.000 0.306 136 S C -0.532 174.168 174.600 0.167 0.000 1.100 136 S CA -0.768 57.497 58.200 0.108 0.000 1.087 136 S CB 0.565 63.975 63.200 0.350 0.000 1.019 136 S HN 0.643 8.953 8.310 -0.000 0.000 0.480 137 R N 3.074 123.480 120.500 -0.157 0.000 2.808 137 R HA 0.633 4.973 4.340 0.001 0.000 0.272 137 R C -1.168 174.684 176.300 -0.747 0.000 0.995 137 R CA -1.108 54.806 56.100 -0.311 0.000 0.917 137 R CB 1.017 31.281 30.300 -0.060 0.000 1.217 137 R HN 0.524 8.794 8.270 -0.000 0.000 0.471 138 N N 0.920 118.993 118.700 -1.045 0.000 2.369 138 N HA 0.328 5.068 4.740 0.001 0.000 0.287 138 N C -1.789 173.440 175.510 -0.468 0.000 1.067 138 N CA -0.495 51.945 53.050 -1.017 0.000 0.888 138 N CB 2.240 39.568 38.487 -1.932 0.000 1.616 138 N HN 0.694 9.074 8.380 -0.000 0.000 0.482 139 Y N 0.247 120.333 120.300 -0.357 0.000 2.609 139 Y HA 0.546 5.097 4.550 0.000 0.000 0.336 139 Y C -1.396 174.429 175.900 -0.124 0.000 1.129 139 Y CA -1.135 56.844 58.100 -0.202 0.000 1.040 139 Y CB 0.694 39.070 38.460 -0.140 0.000 1.310 139 Y HN 0.215 8.495 8.280 -0.000 0.000 0.460 140 N N 1.954 120.696 118.700 0.070 0.000 2.438 140 N HA 0.436 5.177 4.740 0.001 0.000 0.282 140 N C -0.957 174.662 175.510 0.181 0.000 1.037 140 N CA -0.427 52.650 53.050 0.046 0.000 0.942 140 N CB 1.801 40.303 38.487 0.024 0.000 1.136 140 N HN 0.706 9.086 8.380 -0.000 0.000 0.481 141 I N 3.036 123.689 120.570 0.139 0.000 2.342 141 I HA 0.231 4.402 4.170 0.001 0.000 0.291 141 I C 0.025 176.198 176.117 0.094 0.000 1.010 141 I CA -0.449 60.942 61.300 0.151 0.000 1.308 141 I CB 0.719 38.810 38.000 0.151 0.000 1.400 141 I HN 0.164 8.374 8.210 -0.000 0.000 0.488 142 I N 6.240 126.865 120.570 0.091 0.000 2.354 142 I HA 0.314 4.484 4.170 0.001 0.000 0.292 142 I C -0.414 175.768 176.117 0.109 0.000 0.989 142 I CA -0.400 60.943 61.300 0.072 0.000 1.188 142 I CB 0.964 38.989 38.000 0.041 0.000 1.342 142 I HN 0.582 8.792 8.210 -0.000 0.000 0.457 143 H N 5.995 125.053 119.070 -0.019 0.000 2.782 143 H HA 0.466 5.023 4.556 0.001 0.000 0.347 143 H C -0.198 175.108 175.328 -0.037 0.000 1.038 143 H CA -0.563 55.467 56.048 -0.031 0.000 1.255 143 H CB 1.025 30.752 29.762 -0.059 0.000 1.623 143 H HN 0.523 8.803 8.280 -0.000 0.000 0.525 144 R N 3.529 123.713 120.500 -0.526 0.000 3.641 144 R HA -0.207 4.133 4.340 0.001 0.000 0.286 144 R C 0.914 177.120 176.300 -0.157 0.000 1.153 144 R CA 1.025 56.912 56.100 -0.355 0.000 0.775 144 R CB -1.815 28.259 30.300 -0.377 0.000 1.215 144 R HN 1.235 9.505 8.270 -0.000 0.000 0.474 145 G N -1.030 107.709 108.800 -0.101 0.000 2.184 145 G HA2 -0.340 3.620 3.960 0.001 0.000 0.264 145 G HA3 -0.340 3.620 3.960 0.001 0.000 0.264 145 G C 0.002 174.882 174.900 -0.033 0.000 0.975 145 G CA 0.870 45.938 45.100 -0.053 0.000 0.642 145 G HN 0.239 8.529 8.290 -0.000 0.000 0.536 146 K N -0.156 120.227 120.400 -0.029 0.000 2.395 146 K HA 0.633 4.953 4.320 0.001 0.000 0.247 146 K C 0.218 176.824 176.600 0.011 0.000 0.973 146 K CA -0.894 55.386 56.287 -0.010 0.000 0.828 146 K CB 2.381 34.872 32.500 -0.015 0.000 1.272 146 K HN 0.088 8.338 8.250 -0.000 0.000 0.439 147 V N 3.342 123.261 119.914 0.009 0.000 2.485 147 V HA -0.059 4.062 4.120 0.001 0.000 0.287 147 V C 1.427 177.530 176.094 0.014 0.000 1.022 147 V CA 0.191 62.500 62.300 0.015 0.000 1.067 147 V CB 0.466 32.291 31.823 0.003 0.000 0.967 147 V HN 0.607 8.797 8.190 -0.000 0.000 0.479 148 L N 6.829 128.065 121.223 0.022 0.000 2.286 148 L HA 0.471 4.811 4.340 0.001 0.000 0.203 148 L C 0.443 177.314 176.870 0.001 0.000 1.068 148 L CA 1.613 56.447 54.840 -0.010 0.000 0.811 148 L CB 0.329 42.373 42.059 -0.026 0.000 0.989 148 L HN 0.548 8.778 8.230 -0.000 0.000 0.467 149 I N -0.150 120.431 120.570 0.019 0.000 2.752 149 I HA 0.244 4.415 4.170 0.001 0.000 0.295 149 I C -1.074 175.033 176.117 -0.017 0.000 1.219 149 I CA -0.634 60.680 61.300 0.023 0.000 1.030 149 I CB 1.835 39.850 38.000 0.025 0.000 1.259 149 I HN -0.026 8.184 8.210 -0.000 0.000 0.423 150 N N 6.113 124.816 118.700 0.005 0.000 2.400 150 N HA 0.609 5.349 4.740 0.001 0.000 0.288 150 N C -1.605 173.833 175.510 -0.120 0.000 1.024 150 N CA -0.311 52.694 53.050 -0.075 0.000 0.894 150 N CB 1.643 40.115 38.487 -0.025 0.000 1.173 150 N HN 0.541 8.921 8.380 -0.000 0.000 0.487 151 I N 2.004 122.314 120.570 -0.434 0.000 2.465 151 I HA 0.221 4.391 4.170 0.001 0.000 0.291 151 I C -0.285 175.510 176.117 -0.536 0.000 1.014 151 I CA -0.552 60.442 61.300 -0.510 0.000 1.093 151 I CB 2.231 39.765 38.000 -0.777 0.000 1.267 151 I HN 0.327 8.537 8.210 -0.000 0.000 0.431 152 T N 5.117 119.466 114.554 -0.342 0.000 2.829 152 T HA 0.495 4.846 4.350 0.001 0.000 0.280 152 T C -0.639 173.797 174.700 -0.440 0.000 0.999 152 T CA -0.751 61.100 62.100 -0.413 0.000 0.983 152 T CB 1.542 70.277 68.868 -0.221 0.000 0.968 152 T HN 0.481 8.721 8.240 -0.000 0.000 0.446 153 E N 1.395 121.219 120.200 -0.627 0.000 2.293 153 E HA 0.549 4.900 4.350 0.001 0.000 0.270 153 E C -1.439 174.535 176.600 -1.044 0.000 0.879 153 E CA -0.765 55.234 56.400 -0.669 0.000 0.756 153 E CB 2.023 31.378 29.700 -0.576 0.000 1.208 153 E HN 0.436 8.796 8.360 -0.000 0.000 0.428 154 F N 1.673 121.359 119.950 -0.440 0.000 2.493 154 F HA 0.456 4.984 4.527 0.001 0.000 0.329 154 F C -0.772 174.810 175.800 -0.362 0.000 1.126 154 F CA -0.843 56.959 58.000 -0.329 0.000 0.937 154 F CB 0.884 39.844 39.000 -0.067 0.000 1.146 154 F HN 0.308 8.608 8.300 -0.000 0.000 0.442 155 F N 3.985 124.103 119.950 0.281 0.000 2.402 155 F HA 0.457 4.985 4.527 0.000 0.000 0.355 155 F C -2.348 173.628 175.800 0.293 0.000 1.123 155 F CA -3.482 54.689 58.000 0.285 0.000 1.021 155 F CB 1.063 40.119 39.000 0.093 0.000 1.160 155 F HN 0.174 8.474 8.300 -0.000 0.000 0.451 156 P HA 0.095 4.515 4.420 -0.000 0.000 0.269 156 P C 0.587 178.123 177.300 0.392 0.000 1.252 156 P CA 0.126 63.397 63.100 0.285 0.000 0.780 156 P CB 0.793 32.564 31.700 0.118 0.000 0.829 157 M N 2.686 122.454 119.600 0.279 0.000 2.149 157 M HA -0.203 4.278 4.480 0.001 0.000 0.261 157 M C 1.975 178.519 176.300 0.408 0.000 1.064 157 M CA 2.052 57.523 55.300 0.285 0.000 1.102 157 M CB -0.528 32.023 32.600 -0.083 0.000 1.369 157 M HN 0.422 8.712 8.290 -0.000 0.000 0.408 158 E N 0.136 120.461 120.200 0.209 0.000 2.338 158 E HA -0.179 4.171 4.350 0.001 0.000 0.197 158 E C 1.524 178.181 176.600 0.095 0.000 1.007 158 E CA 0.746 57.233 56.400 0.145 0.000 0.849 158 E CB -0.279 29.457 29.700 0.059 0.000 0.774 158 E HN 0.509 8.869 8.360 -0.000 0.000 0.506 159 R N -0.291 120.234 120.500 0.041 0.000 2.313 159 R HA 0.173 4.513 4.340 0.001 0.000 0.199 159 R C -0.267 175.901 176.300 -0.220 0.000 0.958 159 R CA 0.262 56.228 56.100 -0.224 0.000 1.047 159 R CB 0.098 29.977 30.300 -0.702 0.000 0.955 159 R HN 0.133 8.403 8.270 -0.000 0.000 0.481 160 F N 0.000 120.038 119.950 0.147 0.000 2.286 160 F HA 0.000 4.527 4.527 0.001 0.000 0.279 160 F CA 0.000 58.025 58.000 0.041 0.000 1.383 160 F CB 0.000 39.010 39.000 0.016 0.000 1.145 160 F HN 0.000 8.300 8.300 -0.000 0.000 0.574