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 3k0n_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQL 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 2 V HA 0.000 4.141 4.120 0.035 0.000 0.244 2 V C 0.000 176.125 176.094 0.051 0.000 1.182 2 V CA 0.000 62.324 62.300 0.040 0.000 1.235 2 V CB 0.000 31.846 31.823 0.038 0.000 1.184 3 N N 3.572 122.312 118.700 0.067 0.000 2.492 3 N HA 0.263 5.051 4.740 0.080 0.000 0.260 3 N C -1.402 174.144 175.510 0.060 0.000 1.215 3 N CA -0.881 52.217 53.050 0.079 0.000 0.923 3 N CB 0.211 38.771 38.487 0.121 0.000 1.092 3 N HN -0.131 8.292 8.380 0.071 0.000 0.448 4 P HA 0.118 4.571 4.420 0.054 0.000 0.277 4 P C -1.324 176.008 177.300 0.053 0.000 1.240 4 P CA -0.320 62.813 63.100 0.056 0.000 0.798 4 P CB 0.952 32.689 31.700 0.062 0.000 0.979 5 T N 1.803 116.397 114.554 0.066 0.000 2.859 5 T HA 0.845 5.637 4.350 0.055 -0.410 0.281 5 T C -0.827 173.948 174.700 0.124 0.000 1.005 5 T CA -0.952 61.193 62.100 0.074 0.000 1.025 5 T CB 2.657 71.563 68.868 0.062 0.000 0.977 5 T HN -0.125 8.156 8.240 0.069 0.000 0.458 6 V N 3.644 123.649 119.914 0.152 0.000 2.823 6 V HA 0.685 5.038 4.120 0.163 -0.136 0.312 6 V C -1.841 174.364 176.094 0.186 0.000 1.072 6 V CA -2.023 60.387 62.300 0.183 0.000 0.937 6 V CB 4.151 36.129 31.823 0.257 0.000 1.013 6 V HN 0.301 8.574 8.190 0.138 0.000 0.430 7 F N 0.814 120.837 119.950 0.122 0.000 2.546 7 F HA 0.929 5.761 4.527 -0.068 -0.346 0.320 7 F C -2.267 173.754 175.800 0.367 0.000 1.076 7 F CA -3.336 54.716 58.000 0.087 0.000 0.928 7 F CB 3.339 42.374 39.000 0.059 0.000 1.189 7 F HN 0.471 8.718 8.300 -0.089 0.000 0.465 8 F N 0.284 120.385 119.950 0.252 0.000 2.493 8 F HA 0.582 5.343 4.527 0.156 -0.141 0.329 8 F C -1.127 174.845 175.800 0.286 0.000 1.126 8 F CA -3.975 54.174 58.000 0.250 0.000 0.937 8 F CB 2.622 41.834 39.000 0.354 0.000 1.146 8 F HN 0.598 9.097 8.300 0.333 0.000 0.442 9 D N 3.549 124.230 120.400 0.468 0.000 2.317 9 D HA 0.351 5.280 4.640 0.264 -0.130 0.234 9 D C -0.947 175.488 176.300 0.225 0.000 1.112 9 D CA -0.192 53.988 54.000 0.300 0.000 0.840 9 D CB 1.402 42.356 40.800 0.256 0.000 1.078 9 D HN 0.435 9.072 8.370 0.445 0.000 0.486 10 I N 3.201 123.884 120.570 0.189 0.000 2.385 10 I HA 0.704 5.349 4.170 0.174 -0.371 0.294 10 I C -1.244 174.924 176.117 0.086 0.000 0.988 10 I CA -2.634 58.758 61.300 0.153 0.000 1.265 10 I CB 0.857 38.939 38.000 0.137 0.000 1.388 10 I HN 0.485 8.799 8.210 0.173 0.000 0.480 11 A N 6.125 128.981 122.820 0.060 0.000 2.413 11 A HA 0.891 5.504 4.320 0.010 -0.287 0.307 11 A C -2.090 175.470 177.584 -0.041 0.000 1.087 11 A CA -2.277 49.767 52.037 0.013 0.000 0.750 11 A CB 4.088 23.098 19.000 0.017 0.000 1.296 11 A HN 0.637 8.832 8.150 0.075 0.000 0.423 12 V N 1.005 120.859 119.914 -0.100 0.000 2.376 12 V HA 0.460 4.612 4.120 -0.242 -0.177 0.287 12 V C -0.267 175.730 176.094 -0.162 0.000 1.015 12 V CA -1.468 60.696 62.300 -0.227 0.000 0.834 12 V CB 2.284 33.852 31.823 -0.425 0.000 1.001 12 V HN 0.550 8.693 8.190 -0.077 0.000 0.428 13 D N 8.754 129.075 120.400 -0.131 0.000 2.701 13 D HA -0.377 4.227 4.640 -0.061 0.000 0.235 13 D C 0.202 176.473 176.300 -0.047 0.000 1.155 13 D CA 1.709 55.663 54.000 -0.077 0.000 0.649 13 D CB -1.212 39.543 40.800 -0.075 0.000 1.050 13 D HN 0.808 9.095 8.370 -0.137 0.000 0.425 14 G N -5.842 102.935 108.800 -0.038 0.000 2.241 14 G HA2 -0.488 3.465 3.960 -0.011 0.000 0.244 14 G HA3 -0.488 3.462 3.960 -0.015 0.000 0.244 14 G C -0.463 174.431 174.900 -0.011 0.000 0.998 14 G CA 0.038 45.128 45.100 -0.018 0.000 0.621 14 G HN 0.286 8.528 8.290 -0.042 0.023 0.519 15 E N 2.238 122.425 120.200 -0.020 0.000 2.146 15 E HA 0.467 4.817 4.350 -0.001 0.000 0.282 15 E C -2.330 174.269 176.600 -0.002 0.000 0.989 15 E CA -3.311 53.084 56.400 -0.008 0.000 0.799 15 E CB 0.203 29.898 29.700 -0.009 0.000 1.088 15 E HN -0.306 7.892 8.360 -0.041 0.138 0.397 16 P HA -0.111 4.464 4.420 0.032 -0.136 0.260 16 P C -1.237 176.080 177.300 0.028 0.000 1.185 16 P CA 0.810 63.926 63.100 0.026 0.000 0.763 16 P CB 0.308 32.025 31.700 0.028 0.000 0.776 17 L N 5.343 126.589 121.223 0.037 0.000 2.265 17 L HA 0.070 4.440 4.340 0.050 0.000 0.195 17 L C 0.012 176.912 176.870 0.049 0.000 1.083 17 L CA -0.125 54.744 54.840 0.048 0.000 0.798 17 L CB 1.453 43.544 42.059 0.054 0.000 0.989 17 L HN 0.433 8.688 8.230 0.042 0.000 0.472 18 G N -4.711 104.123 108.800 0.056 0.000 2.315 18 G HA2 -0.078 3.906 3.960 0.040 0.000 0.294 18 G HA3 -0.078 3.906 3.960 0.040 0.000 0.294 18 G C -3.503 171.440 174.900 0.071 0.000 1.300 18 G CA -0.245 44.884 45.100 0.049 0.000 0.843 18 G HN -0.980 7.350 8.290 0.066 0.000 0.527 19 R N 0.542 121.073 120.500 0.052 0.000 2.664 19 R HA 1.017 5.625 4.340 0.137 -0.186 0.286 19 R C -1.260 175.046 176.300 0.010 0.000 0.967 19 R CA -1.547 54.597 56.100 0.073 0.000 0.933 19 R CB 3.158 33.485 30.300 0.046 0.000 1.146 19 R HN 0.093 8.380 8.270 0.028 0.000 0.468 20 V N -0.845 119.059 119.914 -0.017 0.000 2.789 20 V HA 0.848 5.005 4.120 -0.213 -0.165 0.311 20 V C -2.069 173.750 176.094 -0.459 0.000 1.073 20 V CA -2.463 59.692 62.300 -0.243 0.000 0.921 20 V CB 3.248 34.895 31.823 -0.293 0.000 1.009 20 V HN 0.455 8.685 8.190 0.067 0.000 0.426 21 S N 3.436 118.804 115.700 -0.552 0.000 2.532 21 S HA 0.947 5.542 4.470 -0.444 -0.391 0.299 21 S C -1.012 173.205 174.600 -0.638 0.000 1.105 21 S CA -1.380 56.532 58.200 -0.480 0.000 1.018 21 S CB 3.019 66.127 63.200 -0.154 0.000 1.021 21 S HN 0.321 8.349 8.310 -0.470 0.000 0.483 22 F N 2.837 122.697 119.950 -0.149 0.000 2.458 22 F HA 0.589 5.140 4.527 -0.231 -0.163 0.336 22 F C -0.236 175.434 175.800 -0.217 0.000 1.114 22 F CA -1.920 55.936 58.000 -0.239 0.000 0.987 22 F CB 2.295 41.062 39.000 -0.388 0.000 1.130 22 F HN 0.652 8.823 8.300 -0.214 0.000 0.458 23 E N 3.502 123.647 120.200 -0.090 0.000 2.316 23 E HA 0.207 4.653 4.350 -0.072 -0.139 0.275 23 E C -1.302 175.056 176.600 -0.403 0.000 1.029 23 E CA -0.394 55.914 56.400 -0.153 0.000 0.871 23 E CB 1.587 31.231 29.700 -0.094 0.000 1.022 23 E HN 0.259 8.559 8.360 -0.100 0.000 0.418 24 L N 4.317 125.378 121.223 -0.270 0.000 2.307 24 L HA 0.283 4.424 4.340 -0.533 -0.121 0.284 24 L C 0.125 176.888 176.870 -0.177 0.000 1.023 24 L CA -1.525 53.131 54.840 -0.307 0.000 0.810 24 L CB 1.627 43.666 42.059 -0.033 0.000 1.231 24 L HN 0.242 8.398 8.230 -0.123 0.000 0.423 25 F N 2.422 122.399 119.950 0.044 0.000 2.640 25 F HA 0.241 4.781 4.527 0.023 0.000 0.354 25 F C 0.465 176.296 175.800 0.052 0.000 1.213 25 F CA -2.550 55.471 58.000 0.034 0.000 1.314 25 F CB -2.659 36.349 39.000 0.013 0.000 1.679 25 F HN 0.731 8.854 8.300 -0.295 0.000 0.622 26 A N 2.604 125.540 122.820 0.193 0.000 2.067 26 A HA -0.199 4.196 4.320 0.125 0.000 0.219 26 A C 0.662 178.311 177.584 0.110 0.000 1.158 26 A CA 2.231 54.345 52.037 0.129 0.000 0.661 26 A CB -0.272 18.783 19.000 0.092 0.000 0.801 26 A HN -0.269 8.020 8.150 0.168 -0.039 0.452 27 D N -3.448 117.025 120.400 0.122 0.000 2.183 27 D HA -0.171 4.505 4.640 0.060 0.000 0.203 27 D C 1.071 177.406 176.300 0.059 0.000 0.969 27 D CA 2.301 56.346 54.000 0.076 0.000 0.842 27 D CB -0.269 40.569 40.800 0.063 0.000 0.957 27 D HN -0.380 8.218 8.370 0.156 -0.134 0.484 28 K N -1.305 119.145 120.400 0.083 0.000 2.287 28 K HA 0.098 4.434 4.320 0.027 0.000 0.199 28 K C 0.823 177.464 176.600 0.068 0.000 1.061 28 K CA 0.756 57.074 56.287 0.052 0.000 0.976 28 K CB 1.106 33.618 32.500 0.021 0.000 0.898 28 K HN -0.464 7.865 8.250 0.132 0.000 0.492 29 V N 2.020 122.003 119.914 0.115 0.000 2.384 29 V HA 0.599 4.758 4.120 0.065 0.000 0.257 29 V C -2.603 173.549 176.094 0.097 0.000 0.969 29 V CA -3.831 58.532 62.300 0.105 0.000 0.910 29 V CB 1.083 32.998 31.823 0.154 0.000 1.150 29 V HN -0.365 nan 8.190 nan 0.000 0.481 30 P HA -0.118 4.421 4.420 0.063 -0.082 0.215 30 P C 0.901 178.225 177.300 0.039 0.000 1.157 30 P CA 2.122 65.252 63.100 0.049 0.000 0.863 30 P CB 0.416 32.131 31.700 0.026 0.000 0.787 31 K N -2.255 118.152 120.400 0.011 0.000 2.057 31 K HA -0.226 4.089 4.320 -0.009 0.000 0.206 31 K C 2.635 179.254 176.600 0.031 0.000 1.050 31 K CA 2.829 59.099 56.287 -0.029 0.000 0.935 31 K CB -0.130 32.273 32.500 -0.163 0.000 0.715 31 K HN -0.413 8.225 8.250 0.004 -0.386 0.439 32 T N 1.513 116.117 114.554 0.083 0.000 2.812 32 T HA -0.370 4.107 4.350 0.212 0.000 0.264 32 T C 1.279 175.934 174.700 -0.076 0.000 1.042 32 T CA 4.460 66.610 62.100 0.083 0.000 1.140 32 T CB 0.026 68.930 68.868 0.060 0.000 0.870 32 T HN -0.304 8.286 8.240 0.086 -0.299 0.445 33 A N 1.347 124.185 122.820 0.030 0.000 1.877 33 A HA -0.333 4.068 4.320 0.134 0.000 0.216 33 A C 1.582 179.213 177.584 0.080 0.000 1.186 33 A CA 3.348 55.441 52.037 0.093 0.000 0.620 33 A CB -0.798 18.278 19.000 0.127 0.000 0.822 33 A HN -0.083 8.110 8.150 0.072 0.000 0.443 34 E N -1.599 118.630 120.200 0.049 0.000 2.110 34 E HA -0.371 3.991 4.350 0.019 0.000 0.193 34 E C 2.019 178.584 176.600 -0.059 0.000 0.988 34 E CA 2.598 59.008 56.400 0.016 0.000 0.804 34 E CB -0.215 29.507 29.700 0.036 0.000 0.745 34 E HN -0.259 8.133 8.360 0.053 0.000 0.458 35 N N -0.167 118.478 118.700 -0.092 0.000 2.043 35 N HA -0.323 4.187 4.740 -0.384 0.000 0.193 35 N C 1.838 177.294 175.510 -0.089 0.000 1.037 35 N CA 3.275 56.198 53.050 -0.212 0.000 0.851 35 N CB -0.068 38.304 38.487 -0.192 0.000 1.027 35 N HN -0.682 7.675 8.380 -0.040 0.000 0.422 36 F N 0.906 120.779 119.950 -0.129 0.000 2.134 36 F HA -0.310 4.266 4.527 0.081 0.000 0.299 36 F C 1.739 177.542 175.800 0.005 0.000 1.097 36 F CA 3.424 61.422 58.000 -0.003 0.000 1.264 36 F CB 0.330 39.344 39.000 0.023 0.000 1.001 36 F HN -0.752 7.623 8.300 0.125 0.000 0.479 37 R N -0.683 119.913 120.500 0.159 0.000 2.083 37 R HA -0.503 3.905 4.340 0.114 0.000 0.237 37 R C 2.017 178.255 176.300 -0.103 0.000 1.137 37 R CA 3.564 59.699 56.100 0.058 0.000 0.951 37 R CB -0.054 30.279 30.300 0.055 0.000 0.851 37 R HN -0.063 8.316 8.270 0.181 0.000 0.434 38 A N -1.155 121.562 122.820 -0.173 0.000 1.930 38 A HA -0.143 4.037 4.320 -0.233 0.000 0.217 38 A C 2.364 179.706 177.584 -0.404 0.000 1.175 38 A CA 2.729 54.602 52.037 -0.273 0.000 0.627 38 A CB -0.379 18.435 19.000 -0.310 0.000 0.815 38 A HN -0.245 7.812 8.150 -0.154 0.000 0.443 39 L N -2.883 118.046 121.223 -0.491 0.000 2.201 39 L HA -0.227 3.650 4.340 -0.771 0.000 0.212 39 L C 2.570 179.052 176.870 -0.647 0.000 1.105 39 L CA 2.392 56.773 54.840 -0.764 0.000 0.775 39 L CB -0.509 40.855 42.059 -1.158 0.000 0.913 39 L HN -0.050 7.923 8.230 -0.429 0.000 0.440 40 S N -1.731 113.743 115.700 -0.377 0.000 2.414 40 S HA -0.103 4.335 4.470 -0.054 0.000 0.227 40 S C 1.589 176.066 174.600 -0.206 0.000 1.022 40 S CA 3.131 61.233 58.200 -0.162 0.000 0.958 40 S CB -0.132 63.032 63.200 -0.060 0.000 0.797 40 S HN -0.295 7.688 8.310 -0.345 0.119 0.493 41 T N -4.833 109.590 114.554 -0.219 0.000 3.051 41 T HA 0.080 4.334 4.350 -0.160 0.000 0.255 41 T C 1.396 175.969 174.700 -0.210 0.000 1.085 41 T CA 0.800 62.791 62.100 -0.181 0.000 1.109 41 T CB 0.703 69.489 68.868 -0.138 0.000 0.921 41 T HN -0.690 7.410 8.240 -0.233 0.000 0.488 42 G N 2.287 110.904 108.800 -0.304 0.000 2.153 42 G HA2 -0.378 3.501 3.960 -0.456 0.000 0.252 42 G HA3 -0.378 3.412 3.960 -0.285 0.000 0.252 42 G C 0.810 175.516 174.900 -0.325 0.000 0.994 42 G CA 0.873 45.764 45.100 -0.348 0.000 0.698 42 G HN -0.184 7.894 8.290 -0.353 0.000 0.521 43 E N -0.519 119.502 120.200 -0.297 0.000 2.338 43 E HA -0.184 4.053 4.350 -0.189 0.000 0.197 43 E C 0.722 177.155 176.600 -0.278 0.000 1.007 43 E CA 1.587 57.846 56.400 -0.236 0.000 0.849 43 E CB -0.393 29.198 29.700 -0.182 0.000 0.774 43 E HN -0.478 7.678 8.360 -0.296 0.027 0.506 44 K N -2.609 117.526 120.400 -0.440 0.000 2.444 44 K HA 0.028 4.159 4.320 -0.315 0.000 0.193 44 K C 0.421 176.756 176.600 -0.442 0.000 1.024 44 K CA -0.651 55.345 56.287 -0.487 0.000 1.077 44 K CB -0.285 31.767 32.500 -0.748 0.000 0.833 44 K HN -0.270 7.630 8.250 -0.540 0.026 0.517 45 G N -0.617 107.956 108.800 -0.378 0.000 2.179 45 G HA2 -0.362 3.526 3.960 -0.119 0.000 0.220 45 G HA3 -0.362 3.575 3.960 -0.038 0.000 0.220 45 G C -1.381 173.493 174.900 -0.044 0.000 0.990 45 G CA 0.129 45.142 45.100 -0.145 0.000 0.646 45 G HN -0.151 7.745 8.290 -0.398 0.156 0.517 46 F N -4.544 115.273 119.950 -0.221 0.000 2.686 46 F HA 0.507 4.857 4.527 -0.296 0.000 0.311 46 F C -1.835 173.609 175.800 -0.593 0.000 1.128 46 F CA -2.572 55.225 58.000 -0.337 0.000 0.946 46 F CB 1.680 40.544 39.000 -0.227 0.000 1.336 46 F HN -0.698 7.032 8.300 -0.862 0.053 0.457 47 G N -1.385 106.953 108.800 -0.770 0.000 2.344 47 G HA2 -0.130 3.055 3.960 -1.292 0.000 0.282 47 G HA3 -0.130 3.509 3.960 -0.782 -0.148 0.282 47 G C -1.473 172.920 174.900 -0.845 0.000 1.281 47 G CA 0.283 44.769 45.100 -1.023 0.000 0.877 47 G HN -0.502 7.302 8.290 -0.811 0.000 0.494 48 Y N -1.706 118.326 120.300 -0.447 0.000 2.519 48 Y HA -0.208 4.225 4.550 -0.195 0.000 0.287 48 Y C 0.928 176.680 175.900 -0.247 0.000 1.128 48 Y CA -0.204 57.719 58.100 -0.294 0.000 1.282 48 Y CB 0.771 39.029 38.460 -0.337 0.000 1.027 48 Y HN -0.174 7.774 8.280 -0.553 0.000 0.551 49 K N 0.404 120.746 120.400 -0.096 0.000 2.472 49 K HA -0.389 3.879 4.320 -0.086 0.000 0.280 49 K C 1.067 177.648 176.600 -0.032 0.000 1.028 49 K CA 1.870 58.111 56.287 -0.077 0.000 1.045 49 K CB -0.292 32.161 32.500 -0.080 0.000 0.902 49 K HN -0.525 7.633 8.250 -0.153 0.000 0.478 50 G N 6.135 114.924 108.800 -0.018 0.000 2.176 50 G HA2 -0.325 3.674 3.960 0.004 0.000 0.253 50 G HA3 -0.325 3.641 3.960 0.011 0.000 0.253 50 G C -0.558 174.361 174.900 0.031 0.000 0.979 50 G CA 0.145 45.249 45.100 0.007 0.000 0.641 50 G HN 0.733 9.005 8.290 -0.030 0.000 0.530 51 S N -0.270 115.458 115.700 0.047 0.000 2.669 51 S HA 0.143 4.706 4.470 0.154 0.000 0.270 51 S C -0.757 173.864 174.600 0.036 0.000 1.225 51 S CA -0.965 57.296 58.200 0.102 0.000 0.991 51 S CB 1.859 65.170 63.200 0.186 0.000 0.987 51 S HN -0.513 7.758 8.310 0.021 0.052 0.552 52 C N -1.951 117.387 119.300 0.062 0.000 2.486 52 C HA 0.931 5.730 4.460 0.109 -0.273 0.348 52 C C -0.948 174.037 174.990 -0.009 0.000 1.203 52 C CA -2.819 56.246 59.018 0.079 0.000 1.911 52 C CB 3.857 31.669 27.740 0.119 0.000 2.340 52 C HN 0.205 8.503 8.230 0.114 0.000 0.511 53 F N 0.707 120.693 119.950 0.060 0.000 2.375 53 F HA 0.198 4.937 4.527 -0.020 -0.223 0.362 53 F C 0.326 176.141 175.800 0.025 0.000 1.129 53 F CA -0.129 57.879 58.000 0.013 0.000 1.154 53 F CB 0.162 39.170 39.000 0.013 0.000 1.205 53 F HN -0.098 8.462 8.300 0.433 0.000 0.513 54 H N 0.737 119.866 119.070 0.098 0.000 2.551 54 H HA 0.017 4.630 4.556 0.096 0.000 0.266 54 H C -1.132 174.254 175.328 0.096 0.000 0.964 54 H CA 0.355 56.455 56.048 0.086 0.000 1.180 54 H CB 1.229 31.018 29.762 0.045 0.000 1.408 54 H HN -0.240 8.036 8.280 -0.006 0.000 0.563 55 R N -1.049 119.270 120.500 -0.302 0.000 2.531 55 R HA 0.572 5.120 4.340 -0.027 -0.225 0.293 55 R C -2.795 173.459 176.300 -0.077 0.000 1.124 55 R CA -0.540 55.466 56.100 -0.156 0.000 0.945 55 R CB 2.293 32.462 30.300 -0.219 0.000 1.195 55 R HN -0.966 7.068 8.270 -0.393 0.000 0.433 56 I N 6.730 127.301 120.570 0.002 0.000 2.439 56 I HA 0.466 4.899 4.170 -0.015 -0.272 0.285 56 I C -2.144 173.989 176.117 0.026 0.000 1.021 56 I CA -0.836 60.471 61.300 0.012 0.000 1.091 56 I CB 3.396 41.423 38.000 0.045 0.000 1.242 56 I HN 0.581 8.709 8.210 0.026 0.097 0.439 57 I N 6.771 127.353 120.570 0.019 0.000 2.390 57 I HA 0.716 5.108 4.170 0.072 -0.179 0.283 57 I C -2.518 173.652 176.117 0.088 0.000 1.016 57 I CA -3.706 57.641 61.300 0.078 0.000 1.151 57 I CB 2.470 40.569 38.000 0.165 0.000 1.293 57 I HN 0.493 8.691 8.210 -0.021 0.000 0.458 58 P HA -0.245 4.341 4.420 0.043 -0.141 0.268 58 P C 0.268 177.621 177.300 0.090 0.000 1.204 58 P CA 0.047 63.180 63.100 0.055 0.000 0.768 58 P CB -0.020 31.695 31.700 0.026 0.000 0.842 59 G N 3.019 111.875 108.800 0.093 0.000 2.136 59 G HA2 -0.344 3.674 3.960 0.098 0.000 0.242 59 G HA3 -0.344 3.675 3.960 0.099 0.000 0.242 59 G C -1.309 173.730 174.900 0.232 0.000 0.989 59 G CA 0.873 46.044 45.100 0.119 0.000 0.682 59 G HN 0.747 9.482 8.290 0.072 -0.401 0.522 60 F N -1.500 118.462 119.950 0.021 0.000 2.360 60 F HA 0.260 4.819 4.527 0.054 0.000 0.295 60 F C -2.968 172.816 175.800 -0.026 0.000 0.844 60 F CA 0.206 58.219 58.000 0.023 0.000 1.072 60 F CB 2.141 41.159 39.000 0.029 0.000 1.005 60 F HN -0.591 7.800 8.300 0.212 0.037 0.727 61 M N -6.712 112.755 119.600 -0.221 0.000 3.230 61 M HA 0.515 5.171 4.480 -0.203 -0.298 0.268 61 M C -3.094 173.087 176.300 -0.200 0.000 0.916 61 M CA -0.311 54.772 55.300 -0.362 0.000 0.808 61 M CB 2.029 34.115 32.600 -0.856 0.000 1.584 61 M HN -0.331 7.918 8.290 -0.069 0.000 0.568 62 C N -2.954 116.292 119.300 -0.091 0.000 2.432 62 C HA 0.690 5.426 4.460 -0.019 -0.287 0.334 62 C C -1.350 173.749 174.990 0.183 0.000 1.155 62 C CA -2.370 56.661 59.018 0.021 0.000 1.335 62 C CB 3.149 30.883 27.740 -0.011 0.000 1.964 62 C HN 0.647 8.847 8.230 -0.049 0.000 0.444 63 Q N 5.918 125.764 119.800 0.077 0.000 2.241 63 Q HA 0.821 5.508 4.340 0.029 -0.329 0.254 63 Q C -0.835 174.987 176.000 -0.297 0.000 0.917 63 Q CA -1.102 54.668 55.803 -0.056 0.000 0.919 63 Q CB 3.326 31.974 28.738 -0.150 0.000 1.237 63 Q HN 0.762 8.917 8.270 -0.014 0.106 0.434 64 G N 0.811 109.163 108.800 -0.747 0.000 2.815 64 G HA2 0.690 4.371 3.960 -0.465 0.000 0.305 64 G HA3 0.690 3.789 3.960 -1.435 0.000 0.305 64 G C -2.005 172.396 174.900 -0.831 0.000 1.277 64 G CA -0.621 43.928 45.100 -0.919 0.000 0.795 64 G HN 0.207 7.902 8.290 -0.991 0.000 0.528 65 G N -2.496 106.019 108.800 -0.475 0.000 2.176 65 G HA2 -0.423 3.700 3.960 0.272 0.000 0.232 65 G HA3 -0.423 3.770 3.960 0.146 -0.145 0.232 65 G C -1.320 173.713 174.900 0.220 0.000 0.986 65 G CA 0.156 45.305 45.100 0.083 0.000 0.643 65 G HN 0.077 8.098 8.290 -0.447 0.000 0.522 66 D N 1.613 122.023 120.400 0.017 0.000 2.483 66 D HA 0.020 4.518 4.640 -0.236 0.000 0.220 66 D C -0.644 175.583 176.300 -0.122 0.000 1.173 66 D CA -1.826 52.082 54.000 -0.154 0.000 0.964 66 D CB -1.700 38.928 40.800 -0.287 0.000 1.046 66 D HN -0.219 8.147 8.370 -0.005 0.000 0.517 67 F N 0.666 120.609 119.950 -0.013 0.000 2.797 67 F HA 0.304 4.883 4.527 0.087 0.000 0.302 67 F C 0.030 175.756 175.800 -0.123 0.000 1.130 67 F CA -0.576 57.433 58.000 0.016 0.000 1.387 67 F CB -0.412 38.641 39.000 0.088 0.000 1.107 67 F HN -0.457 7.596 8.300 -0.413 0.000 0.577 68 T N -3.571 110.661 114.554 -0.536 0.000 3.000 68 T HA 0.132 4.331 4.350 -0.251 0.000 0.248 68 T C 1.143 175.458 174.700 -0.642 0.000 1.034 68 T CA 0.592 62.417 62.100 -0.457 0.000 1.060 68 T CB 1.120 69.736 68.868 -0.421 0.000 0.983 68 T HN -0.339 7.659 8.240 -0.656 -0.151 0.482 69 R N -1.632 118.408 120.500 -0.766 0.000 2.517 69 R HA 0.193 4.220 4.340 -0.522 0.000 0.265 69 R C -0.880 175.098 176.300 -0.537 0.000 0.921 69 R CA 0.018 55.759 56.100 -0.598 0.000 1.054 69 R CB 2.414 32.528 30.300 -0.309 0.000 1.340 69 R HN -0.288 7.894 8.270 -0.682 -0.321 0.551 70 H N -5.189 113.803 119.070 -0.129 0.000 3.080 70 H HA -0.319 4.314 4.556 -0.083 -0.127 0.254 70 H C -1.081 174.151 175.328 -0.159 0.000 1.179 70 H CA 1.500 57.489 56.048 -0.100 0.000 1.144 70 H CB -2.877 26.867 29.762 -0.031 0.000 1.261 70 H HN -0.209 7.836 8.280 -0.659 -0.160 0.333 71 N N -4.193 114.337 118.700 -0.283 0.000 2.081 71 N HA 0.047 4.658 4.740 -0.214 0.000 0.230 71 N C 0.349 175.523 175.510 -0.560 0.000 1.351 71 N CA -0.033 52.834 53.050 -0.306 0.000 0.840 71 N CB 2.233 40.661 38.487 -0.098 0.000 1.189 71 N HN -0.582 7.800 8.380 -0.354 -0.214 0.503 72 G N 0.173 108.468 108.800 -0.842 0.000 2.179 72 G HA2 -0.265 3.535 3.960 -0.556 0.000 0.220 72 G HA3 -0.265 3.506 3.960 -0.316 0.000 0.220 72 G C -0.286 174.491 174.900 -0.205 0.000 0.990 72 G CA 0.637 45.426 45.100 -0.518 0.000 0.646 72 G HN -0.048 8.018 8.290 -0.799 -0.255 0.517 73 T N -2.493 111.934 114.554 -0.212 0.000 3.069 73 T HA 0.100 4.390 4.350 -0.099 0.000 0.252 73 T C -0.117 174.483 174.700 -0.165 0.000 1.053 73 T CA -1.155 60.861 62.100 -0.140 0.000 0.964 73 T CB 1.120 69.922 68.868 -0.110 0.000 1.005 73 T HN -0.334 8.072 8.240 -0.256 -0.319 0.532 74 G N 0.930 109.590 108.800 -0.233 0.000 3.217 74 G HA2 0.338 4.157 3.960 -0.236 0.000 0.213 74 G HA3 0.338 4.169 3.960 -0.333 -0.070 0.213 74 G C -1.273 173.436 174.900 -0.319 0.000 1.294 74 G CA -1.249 43.683 45.100 -0.279 0.000 0.987 74 G HN -0.596 7.894 8.290 -0.267 -0.361 0.584 75 G N -0.587 107.916 108.800 -0.494 0.000 2.662 75 G HA2 -0.228 3.038 3.960 -1.157 0.000 0.686 75 G HA3 -0.228 3.483 3.960 -0.415 0.000 0.686 75 G C -2.333 172.316 174.900 -0.419 0.000 1.271 75 G CA -0.512 44.209 45.100 -0.631 0.000 0.816 75 G HN -0.231 7.724 8.290 -0.560 0.000 0.608 76 K N -3.215 116.990 120.400 -0.325 0.000 2.587 76 K HA 0.239 4.537 4.320 -0.036 0.000 0.276 76 K C -2.201 174.495 176.600 0.161 0.000 0.956 76 K CA -1.412 54.834 56.287 -0.069 0.000 0.857 76 K CB 3.573 35.975 32.500 -0.163 0.000 1.431 76 K HN -0.465 7.553 8.250 -0.387 0.000 0.420 77 S N -0.325 115.487 115.700 0.187 0.000 2.681 77 S HA 0.267 4.943 4.470 0.203 -0.084 0.270 77 S C 2.144 176.803 174.600 0.097 0.000 1.209 77 S CA -1.072 57.242 58.200 0.190 0.000 0.988 77 S CB 2.687 66.086 63.200 0.332 0.000 1.006 77 S HN -0.126 8.287 8.310 0.171 0.000 0.558 78 I N -4.845 115.603 120.570 -0.203 0.000 3.291 78 I HA -0.067 4.164 4.170 0.101 0.000 0.279 78 I C -0.458 175.439 176.117 -0.365 0.000 1.294 78 I CA 1.777 62.905 61.300 -0.286 0.000 1.428 78 I CB -0.188 37.461 38.000 -0.586 0.000 1.070 78 I HN -0.038 8.236 8.210 -0.391 -0.298 0.478 79 Y N -2.514 117.767 120.300 -0.032 0.000 2.458 79 Y HA 0.033 4.556 4.550 -0.046 0.000 0.256 79 Y C 0.185 176.100 175.900 0.025 0.000 1.159 79 Y CA -0.999 57.073 58.100 -0.046 0.000 1.261 79 Y CB 0.544 38.913 38.460 -0.151 0.000 1.119 79 Y HN -0.602 7.439 8.280 -0.290 0.064 0.524 80 G N -1.262 107.626 108.800 0.147 0.000 2.331 80 G HA2 -0.183 3.814 3.960 0.061 0.000 0.402 80 G HA3 -0.183 3.847 3.960 0.117 0.000 0.402 80 G C -0.769 174.193 174.900 0.103 0.000 1.275 80 G CA -0.655 44.509 45.100 0.106 0.000 1.003 80 G HN -0.986 7.318 8.290 0.111 0.052 0.500 81 E N -0.134 120.101 120.200 0.058 0.000 2.085 81 E HA -0.290 4.058 4.350 -0.003 0.000 0.194 81 E C 0.018 176.669 176.600 0.086 0.000 0.994 81 E CA 2.719 59.138 56.400 0.032 0.000 0.801 81 E CB 0.211 29.912 29.700 0.001 0.000 0.743 81 E HN 0.269 8.656 8.360 0.044 0.000 0.453 82 K N -6.190 114.290 120.400 0.134 0.000 2.512 82 K HA 0.793 5.447 4.320 0.165 -0.235 0.263 82 K C -1.626 175.146 176.600 0.287 0.000 0.966 82 K CA -1.850 54.528 56.287 0.153 0.000 0.851 82 K CB 4.030 36.555 32.500 0.042 0.000 1.395 82 K HN -0.850 7.479 8.250 0.130 0.000 0.440 83 F N -3.498 116.490 119.950 0.063 0.000 2.664 83 F HA 0.350 4.887 4.527 0.016 0.000 0.317 83 F C -2.621 173.178 175.800 -0.001 0.000 1.108 83 F CA -2.162 55.858 58.000 0.034 0.000 0.957 83 F CB 2.573 41.609 39.000 0.060 0.000 1.365 83 F HN 0.453 8.731 8.300 -0.035 0.000 0.475 84 E N -2.107 118.124 120.200 0.053 0.000 2.392 84 E HA -0.144 4.238 4.350 -0.081 -0.081 0.256 84 E C -0.915 175.584 176.600 -0.167 0.000 1.145 84 E CA -0.358 56.007 56.400 -0.057 0.000 0.929 84 E CB 0.570 30.272 29.700 0.005 0.000 0.998 84 E HN -0.022 8.459 8.360 0.202 0.000 0.442 85 D N 1.774 122.080 120.400 -0.155 0.000 2.346 85 D HA -0.015 4.456 4.640 -0.282 0.000 0.260 85 D C -0.375 175.775 176.300 -0.250 0.000 1.252 85 D CA 0.984 54.842 54.000 -0.237 0.000 0.895 85 D CB -0.141 40.558 40.800 -0.168 0.000 1.097 85 D HN -0.108 8.507 8.370 -0.104 -0.307 0.489 86 E N 5.631 125.693 120.200 -0.230 0.000 2.028 86 E HA -0.284 4.015 4.350 -0.084 0.000 0.190 86 E C -1.246 175.227 176.600 -0.211 0.000 0.984 86 E CA 2.552 58.869 56.400 -0.139 0.000 0.800 86 E CB 0.856 30.531 29.700 -0.041 0.000 0.758 86 E HN 0.565 8.791 8.360 -0.225 0.000 0.448 87 N N -7.862 110.617 118.700 -0.367 0.000 3.227 87 N HA -0.056 4.489 4.740 -0.325 0.000 0.241 87 N C -2.288 172.878 175.510 -0.572 0.000 1.480 87 N CA -0.567 52.276 53.050 -0.345 0.000 0.886 87 N CB 1.088 39.510 38.487 -0.109 0.000 1.406 87 N HN -0.727 7.394 8.380 -0.432 0.000 0.514 88 F N -4.473 115.505 119.950 0.046 0.000 2.879 88 F HA 0.334 4.899 4.527 0.064 0.000 0.354 88 F C -0.339 175.484 175.800 0.037 0.000 1.291 88 F CA -1.465 56.567 58.000 0.053 0.000 1.238 88 F CB -0.418 38.619 39.000 0.060 0.000 1.005 88 F HN 0.150 8.499 8.300 0.081 0.000 0.508 89 I N 0.052 120.691 120.570 0.115 0.000 2.286 89 I HA -0.376 3.841 4.170 0.077 0.000 0.248 89 I C -0.229 175.918 176.117 0.050 0.000 1.115 89 I CA 2.663 64.004 61.300 0.068 0.000 1.392 89 I CB -0.263 37.749 38.000 0.021 0.000 1.065 89 I HN -0.668 7.836 8.210 0.060 -0.259 0.418 90 L N -3.556 117.696 121.223 0.048 0.000 2.334 90 L HA 0.053 4.376 4.340 -0.029 0.000 0.275 90 L C -1.471 175.404 176.870 0.007 0.000 1.036 90 L CA -0.648 54.191 54.840 -0.002 0.000 0.807 90 L CB 1.023 43.068 42.059 -0.023 0.000 1.231 90 L HN -0.272 7.976 8.230 0.069 0.023 0.438 91 K N -1.130 119.256 120.400 -0.023 0.000 2.258 91 K HA 0.221 4.640 4.320 0.046 -0.072 0.236 91 K C -0.562 175.988 176.600 -0.085 0.000 1.008 91 K CA -2.482 53.806 56.287 0.002 0.000 0.869 91 K CB 2.735 35.265 32.500 0.050 0.000 1.171 91 K HN -0.045 8.185 8.250 -0.034 0.000 0.447 92 H N 1.492 120.572 119.070 0.018 0.000 3.014 92 H HA 0.124 4.682 4.556 0.002 0.000 0.266 92 H C 0.565 175.875 175.328 -0.030 0.000 1.455 92 H CA 0.333 56.370 56.048 -0.017 0.000 1.402 92 H CB -1.569 28.144 29.762 -0.081 0.000 1.626 92 H HN 0.490 9.307 8.280 0.260 -0.381 0.520 93 T N -0.843 113.745 114.554 0.056 0.000 3.081 93 T HA 0.038 4.413 4.350 0.042 0.000 0.250 93 T C -0.176 174.546 174.700 0.037 0.000 1.100 93 T CA -0.228 61.895 62.100 0.039 0.000 1.038 93 T CB 0.485 69.365 68.868 0.020 0.000 0.962 93 T HN -0.261 7.997 8.240 0.031 0.000 0.516 94 G N 0.564 109.389 108.800 0.042 0.000 2.327 94 G HA2 -0.012 3.973 3.960 0.041 0.000 0.291 94 G HA3 -0.012 3.970 3.960 0.036 0.000 0.291 94 G C -3.495 171.430 174.900 0.041 0.000 1.290 94 G CA -0.511 44.613 45.100 0.039 0.000 0.857 94 G HN -0.768 7.552 8.290 0.048 0.000 0.520 95 P HA -0.412 4.178 4.420 0.042 -0.144 0.266 95 P C 0.255 177.576 177.300 0.035 0.000 1.195 95 P CA 0.436 63.560 63.100 0.039 0.000 0.768 95 P CB -0.276 31.445 31.700 0.035 0.000 0.838 96 G N 2.113 110.936 108.800 0.039 0.000 2.194 96 G HA2 -0.434 3.561 3.960 0.058 0.000 0.236 96 G HA3 -0.434 3.547 3.960 0.035 0.000 0.236 96 G C -0.683 174.229 174.900 0.020 0.000 0.987 96 G CA 0.032 45.157 45.100 0.041 0.000 0.635 96 G HN 0.629 8.944 8.290 0.042 0.000 0.520 97 I N 2.965 123.540 120.570 0.008 0.000 2.452 97 I HA 0.030 4.160 4.170 -0.066 0.000 0.287 97 I C -0.535 175.523 176.117 -0.098 0.000 1.079 97 I CA -0.899 60.375 61.300 -0.043 0.000 1.387 97 I CB -1.544 36.445 38.000 -0.017 0.000 1.404 97 I HN -0.850 7.321 8.210 0.025 0.054 0.522 98 L N 9.382 130.419 121.223 -0.308 0.000 2.349 98 L HA 0.638 5.237 4.340 -0.303 -0.441 0.275 98 L C -0.322 176.248 176.870 -0.500 0.000 1.115 98 L CA -0.099 54.417 54.840 -0.540 0.000 0.820 98 L CB 0.933 42.257 42.059 -1.224 0.000 1.135 98 L HN 0.301 8.307 8.230 -0.372 0.000 0.445 99 S N 0.404 116.026 115.700 -0.129 0.000 2.570 99 S HA 0.623 5.477 4.470 0.197 -0.265 0.270 99 S C -1.089 173.708 174.600 0.329 0.000 1.149 99 S CA -1.621 56.687 58.200 0.179 0.000 0.837 99 S CB 3.202 66.599 63.200 0.328 0.000 1.124 99 S HN 0.539 8.859 8.310 0.016 0.000 0.465 100 M N 1.474 121.298 119.600 0.373 0.000 2.162 100 M HA 0.120 4.744 4.480 0.240 0.000 0.356 100 M C -0.424 175.835 176.300 -0.069 0.000 1.303 100 M CA -2.084 53.324 55.300 0.180 0.000 1.116 100 M CB -0.557 32.107 32.600 0.107 0.000 1.632 100 M HN -0.014 8.523 8.290 0.413 0.000 0.469 101 A N 3.247 125.836 122.820 -0.385 0.000 2.425 101 A HA -0.087 3.885 4.320 -0.579 0.000 0.242 101 A C -1.587 175.993 177.584 -0.006 0.000 1.077 101 A CA 0.827 52.615 52.037 -0.414 0.000 0.781 101 A CB 0.864 19.627 19.000 -0.395 0.000 1.020 101 A HN 0.067 8.020 8.150 -0.328 0.000 0.494 102 N N -3.098 115.682 118.700 0.134 0.000 3.106 102 N HA 0.007 4.756 4.740 0.015 0.000 0.253 102 N C -1.727 173.839 175.510 0.093 0.000 1.506 102 N CA -0.707 52.375 53.050 0.053 0.000 0.876 102 N CB 2.434 40.896 38.487 -0.042 0.000 1.452 102 N HN -0.235 8.316 8.380 0.284 0.000 0.542 103 A N -1.532 121.311 122.820 0.037 0.000 2.616 103 A HA 0.250 4.617 4.320 0.080 0.000 0.294 103 A C -0.754 176.845 177.584 0.025 0.000 1.091 103 A CA -0.736 51.329 52.037 0.047 0.000 0.971 103 A CB 1.314 20.332 19.000 0.031 0.000 1.222 103 A HN 0.451 8.604 8.150 0.005 0.000 0.521 104 G N -0.766 108.037 108.800 0.005 0.000 2.347 104 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.477 104 G HA3 -0.127 3.834 3.960 0.003 0.000 0.477 104 G C -3.496 171.392 174.900 -0.020 0.000 1.349 104 G CA -0.224 44.874 45.100 -0.004 0.000 1.000 104 G HN -0.628 7.902 8.290 -0.007 -0.244 0.605 105 P HA -0.200 4.359 4.420 0.024 -0.125 0.262 105 P C -1.113 176.181 177.300 -0.009 0.000 1.182 105 P CA -0.008 63.097 63.100 0.009 0.000 0.761 105 P CB -0.030 31.683 31.700 0.021 0.000 0.795 106 N N -1.621 117.065 118.700 -0.023 0.000 2.738 106 N HA -0.442 4.311 4.740 -0.101 -0.073 0.249 106 N C -1.062 174.399 175.510 -0.082 0.000 1.047 106 N CA 1.710 54.722 53.050 -0.062 0.000 0.707 106 N CB -1.593 36.880 38.487 -0.023 0.000 0.937 106 N HN 0.293 8.974 8.380 -0.009 -0.306 0.545 107 T N -7.356 107.131 114.554 -0.111 0.000 3.442 107 T HA 0.097 4.403 4.350 -0.075 0.000 0.295 107 T C -0.830 173.782 174.700 -0.148 0.000 1.007 107 T CA -1.946 60.098 62.100 -0.095 0.000 0.962 107 T CB 0.563 69.403 68.868 -0.046 0.000 1.187 107 T HN -0.499 7.670 8.240 -0.119 0.000 0.490 108 N N 2.528 121.032 118.700 -0.326 0.000 2.492 108 N HA -0.004 4.581 4.740 -0.259 0.000 0.262 108 N C -0.226 175.159 175.510 -0.208 0.000 1.202 108 N CA 1.613 54.399 53.050 -0.440 0.000 0.926 108 N CB 1.221 39.059 38.487 -1.081 0.000 1.078 108 N HN -0.745 7.387 8.380 -0.413 0.000 0.454 109 G N 1.881 110.684 108.800 0.005 0.000 2.844 109 G HA2 0.314 4.411 3.960 0.229 0.000 0.204 109 G HA3 0.314 4.325 3.960 0.085 0.000 0.204 109 G C -1.183 173.880 174.900 0.273 0.000 1.815 109 G CA 0.039 45.232 45.100 0.156 0.000 0.739 109 G HN 0.440 8.729 8.290 -0.001 0.000 0.807 110 S N -1.082 114.759 115.700 0.234 0.000 2.604 110 S HA 0.037 4.781 4.470 0.457 0.000 0.235 110 S C 0.172 175.083 174.600 0.519 0.000 1.043 110 S CA -0.045 58.406 58.200 0.417 0.000 0.997 110 S CB 1.570 65.062 63.200 0.487 0.000 0.956 110 S HN 0.121 8.516 8.310 0.143 0.000 0.535 111 Q N 1.299 121.258 119.800 0.265 0.000 2.327 111 Q HA 0.345 4.914 4.340 0.097 -0.171 0.254 111 Q C -0.523 175.578 176.000 0.169 0.000 0.952 111 Q CA 0.392 56.277 55.803 0.136 0.000 0.884 111 Q CB 1.514 30.264 28.738 0.020 0.000 1.224 111 Q HN -0.458 7.912 8.270 0.166 0.000 0.422 112 F N -2.642 117.339 119.950 0.052 0.000 2.643 112 F HA 0.751 5.471 4.527 -0.132 -0.272 0.314 112 F C -2.448 173.342 175.800 -0.015 0.000 1.096 112 F CA -2.570 55.430 58.000 0.000 0.000 0.953 112 F CB 3.148 42.310 39.000 0.271 0.000 1.345 112 F HN 0.109 8.038 8.300 -0.619 0.000 0.468 113 F N -2.893 117.217 119.950 0.266 0.000 2.480 113 F HA 0.699 5.385 4.527 0.006 -0.156 0.329 113 F C -0.422 175.486 175.800 0.181 0.000 1.091 113 F CA -2.983 55.074 58.000 0.095 0.000 0.972 113 F CB 2.523 41.491 39.000 -0.053 0.000 1.150 113 F HN 0.744 9.011 8.300 0.130 0.111 0.467 114 I N 1.698 122.485 120.570 0.361 0.000 2.330 114 I HA 0.448 5.018 4.170 0.149 -0.310 0.289 114 I C -0.324 175.843 176.117 0.084 0.000 1.001 114 I CA -1.145 60.281 61.300 0.210 0.000 1.193 114 I CB 2.330 40.492 38.000 0.269 0.000 1.345 114 I HN 0.907 9.329 8.210 0.354 0.000 0.461 115 C N 8.007 127.337 119.300 0.049 0.000 2.601 115 C HA 0.120 4.764 4.460 -0.105 -0.247 0.409 115 C C 1.381 176.381 174.990 0.017 0.000 1.293 115 C CA -0.069 58.942 59.018 -0.012 0.000 2.101 115 C CB 0.358 28.117 27.740 0.032 0.000 2.639 115 C HN 0.585 8.854 8.230 0.066 0.000 0.592 116 T N -1.619 112.944 114.554 0.015 0.000 3.132 116 T HA 0.115 4.487 4.350 0.038 0.000 0.274 116 T C -1.257 173.485 174.700 0.070 0.000 1.011 116 T CA -1.059 61.066 62.100 0.041 0.000 0.899 116 T CB 0.430 69.318 68.868 0.032 0.000 1.089 116 T HN 0.600 8.621 8.240 -0.001 0.219 0.543 117 A N -0.403 122.471 122.820 0.091 0.000 2.602 117 A HA 0.142 4.512 4.320 0.083 0.000 0.290 117 A C -2.610 175.020 177.584 0.076 0.000 1.114 117 A CA -0.731 51.369 52.037 0.104 0.000 0.683 117 A CB 2.226 21.326 19.000 0.168 0.000 1.281 117 A HN -0.796 7.345 8.150 0.084 0.059 0.416 118 K N 0.196 120.633 120.400 0.061 0.000 2.379 118 K HA -0.119 4.211 4.320 0.017 0.000 0.284 118 K C -0.265 176.281 176.600 -0.089 0.000 1.044 118 K CA 0.815 57.113 56.287 0.019 0.000 0.974 118 K CB -0.032 32.493 32.500 0.042 0.000 0.962 118 K HN 0.108 8.402 8.250 0.073 0.000 0.474 119 T N 4.231 118.620 114.554 -0.275 0.000 3.466 119 T HA 0.330 3.827 4.350 -1.422 0.000 0.297 119 T C 0.652 174.807 174.700 -0.909 0.000 1.640 119 T CA -2.243 59.275 62.100 -0.970 0.000 1.631 119 T CB 0.509 68.866 68.868 -0.852 0.000 0.928 119 T HN 0.123 8.268 8.240 -0.158 0.000 0.688 120 E N 3.232 123.183 120.200 -0.416 0.000 2.268 120 E HA -0.218 4.085 4.350 -0.079 0.000 0.195 120 E C 0.770 177.315 176.600 -0.092 0.000 0.995 120 E CA 2.749 59.076 56.400 -0.122 0.000 0.836 120 E CB -0.873 28.855 29.700 0.046 0.000 0.763 120 E HN 0.524 8.734 8.360 -0.250 0.000 0.491 121 W N -3.788 117.499 121.300 -0.021 0.000 2.611 121 W HA -0.121 4.531 4.660 -0.014 0.000 0.251 121 W C -0.042 176.464 176.519 -0.023 0.000 1.265 121 W CA 0.358 57.687 57.345 -0.027 0.000 1.295 121 W CB -1.054 28.377 29.460 -0.047 0.000 1.129 121 W HN -0.421 7.684 8.180 -0.077 0.029 0.630 122 L N -3.348 117.572 121.223 -0.504 0.000 2.558 122 L HA 0.074 4.411 4.340 -0.005 0.000 0.225 122 L C 0.092 176.917 176.870 -0.076 0.000 1.128 122 L CA 0.021 54.664 54.840 -0.327 0.000 0.868 122 L CB -0.409 41.161 42.059 -0.814 0.000 1.006 122 L HN -0.726 6.948 8.230 -0.852 0.044 0.454 123 D N -0.240 120.165 120.400 0.008 0.000 2.493 123 D HA -0.126 4.747 4.640 0.387 0.000 0.240 123 D C 0.959 177.260 176.300 0.003 0.000 1.142 123 D CA 2.245 56.354 54.000 0.181 0.000 0.872 123 D CB -0.241 40.641 40.800 0.138 0.000 1.173 123 D HN -0.764 7.421 8.370 -0.055 0.153 0.467 124 G N 2.788 111.516 108.800 -0.120 0.000 2.179 124 G HA2 -0.328 3.008 3.960 -1.040 0.000 0.260 124 G HA3 -0.328 3.354 3.960 -0.464 0.000 0.260 124 G C -0.370 173.858 174.900 -1.120 0.000 0.977 124 G CA 1.026 45.699 45.100 -0.711 0.000 0.641 124 G HN 0.512 8.837 8.290 0.059 0.000 0.533 125 K N -2.120 118.012 120.400 -0.446 0.000 2.424 125 K HA 0.091 4.194 4.320 -0.362 0.000 0.198 125 K C -0.700 175.861 176.600 -0.065 0.000 1.190 125 K CA 0.358 56.492 56.287 -0.256 0.000 0.935 125 K CB 2.298 34.757 32.500 -0.069 0.000 1.087 125 K HN -0.573 7.527 8.250 -0.140 0.067 0.524 126 H N -0.682 118.610 119.070 0.370 0.000 2.529 126 H HA 0.262 5.044 4.556 0.377 0.000 0.348 126 H C -1.091 174.574 175.328 0.562 0.000 1.079 126 H CA -1.290 55.028 56.048 0.451 0.000 1.198 126 H CB 2.963 32.975 29.762 0.416 0.000 1.521 126 H HN -0.689 7.877 8.280 0.476 0.000 0.514 127 V N 0.389 120.572 119.914 0.449 0.000 2.405 127 V HA 0.147 4.423 4.120 0.259 0.000 0.264 127 V C -0.894 175.380 176.094 0.300 0.000 1.048 127 V CA -0.562 61.884 62.300 0.244 0.000 0.966 127 V CB 0.554 32.362 31.823 -0.025 0.000 1.015 127 V HN 0.246 8.639 8.190 0.337 0.000 0.477 128 V N 0.605 120.629 119.914 0.184 0.000 2.649 128 V HA 0.201 4.621 4.120 0.067 -0.260 0.292 128 V C -0.739 175.484 176.094 0.214 0.000 1.055 128 V CA -0.689 61.654 62.300 0.072 0.000 1.023 128 V CB 0.938 32.659 31.823 -0.171 0.000 0.992 128 V HN -0.126 8.155 8.190 0.152 0.000 0.480 129 F N -0.957 118.989 119.950 -0.006 0.000 3.031 129 F HA 0.506 5.109 4.527 0.127 0.000 0.365 129 F C -2.235 173.387 175.800 -0.297 0.000 1.128 129 F CA -1.345 56.643 58.000 -0.019 0.000 1.068 129 F CB 2.137 41.095 39.000 -0.070 0.000 1.280 129 F HN 0.410 8.479 8.300 -0.384 0.000 0.529 130 G N -1.161 107.092 108.800 -0.911 0.000 2.548 130 G HA2 0.481 3.326 3.960 -1.969 0.000 0.301 130 G HA3 0.481 3.755 3.960 -1.182 -0.024 0.301 130 G C -3.355 171.076 174.900 -0.782 0.000 1.349 130 G CA 0.403 44.743 45.100 -1.266 0.000 0.792 130 G HN -0.777 7.045 8.290 -0.779 0.000 0.481 131 K N -2.059 117.989 120.400 -0.588 0.000 2.546 131 K HA 0.777 5.204 4.320 -0.147 -0.196 0.264 131 K C -1.134 175.439 176.600 -0.046 0.000 0.937 131 K CA -1.545 54.637 56.287 -0.176 0.000 0.833 131 K CB 4.487 37.012 32.500 0.042 0.000 1.378 131 K HN 0.129 7.983 8.250 -0.659 0.000 0.432 132 V N 4.316 124.262 119.914 0.052 0.000 2.540 132 V HA -0.307 4.058 4.120 -0.064 -0.283 0.297 132 V C -0.271 175.789 176.094 -0.057 0.000 1.024 132 V CA 2.154 64.449 62.300 -0.008 0.000 1.105 132 V CB -0.094 31.725 31.823 -0.007 0.000 0.938 132 V HN 0.372 8.596 8.190 0.057 0.000 0.482 133 K N 8.108 128.439 120.400 -0.116 0.000 2.225 133 K HA 0.097 4.394 4.320 -0.040 0.000 0.204 133 K C -0.140 176.411 176.600 -0.082 0.000 1.047 133 K CA 0.304 56.546 56.287 -0.076 0.000 0.970 133 K CB 2.273 34.731 32.500 -0.070 0.000 0.939 133 K HN 0.753 8.889 8.250 -0.191 0.000 0.472 134 E N -2.603 117.520 120.200 -0.128 0.000 2.343 134 E HA 0.192 4.497 4.350 -0.075 0.000 0.270 134 E C -1.079 175.442 176.600 -0.132 0.000 0.895 134 E CA -1.147 55.190 56.400 -0.104 0.000 0.767 134 E CB 2.974 32.623 29.700 -0.086 0.000 1.248 134 E HN -0.746 7.505 8.360 -0.181 0.000 0.440 135 G N 0.866 109.615 108.800 -0.085 0.000 2.149 135 G HA2 -0.343 3.766 3.960 -0.049 0.000 0.235 135 G HA3 -0.343 3.883 3.960 -0.088 -0.319 0.235 135 G C 0.500 175.363 174.900 -0.062 0.000 1.018 135 G CA 0.669 45.725 45.100 -0.073 0.000 0.728 135 G HN 0.777 9.029 8.290 -0.064 0.000 0.508 136 M N 0.687 120.257 119.600 -0.050 0.000 2.202 136 M HA -0.241 4.226 4.480 -0.023 0.000 0.262 136 M C 0.470 176.763 176.300 -0.012 0.000 1.063 136 M CA 1.859 57.145 55.300 -0.025 0.000 1.097 136 M CB -0.860 31.732 32.600 -0.014 0.000 1.382 136 M HN 0.074 8.334 8.290 -0.051 0.000 0.413 137 N N -2.456 116.236 118.700 -0.013 0.000 2.289 137 N HA -0.256 4.665 4.740 -0.004 -0.183 0.184 137 N C 1.893 177.404 175.510 0.002 0.000 1.016 137 N CA 2.768 55.815 53.050 -0.005 0.000 0.872 137 N CB -1.226 37.258 38.487 -0.005 0.000 0.973 137 N HN 0.410 8.766 8.380 -0.018 0.013 0.433 138 I N 0.281 120.852 120.570 0.001 0.000 2.286 138 I HA -0.261 3.925 4.170 0.026 0.000 0.245 138 I C 1.626 177.752 176.117 0.014 0.000 1.104 138 I CA 1.549 62.859 61.300 0.015 0.000 1.397 138 I CB -1.005 37.005 38.000 0.015 0.000 1.072 138 I HN -0.493 7.579 8.210 -0.009 0.133 0.417 139 V N 1.271 121.187 119.914 0.004 0.000 2.332 139 V HA -0.536 3.572 4.120 -0.020 0.000 0.248 139 V C 2.286 178.379 176.094 -0.001 0.000 1.055 139 V CA 4.553 66.852 62.300 -0.001 0.000 1.038 139 V CB -0.401 31.436 31.823 0.023 0.000 0.651 139 V HN -0.653 7.536 8.190 -0.002 0.000 0.450 140 E N -1.151 119.051 120.200 0.002 0.000 2.110 140 E HA -0.335 4.013 4.350 -0.004 0.000 0.193 140 E C 2.104 178.698 176.600 -0.009 0.000 0.988 140 E CA 2.747 59.145 56.400 -0.003 0.000 0.804 140 E CB -0.230 29.468 29.700 -0.004 0.000 0.745 140 E HN -0.439 7.923 8.360 0.003 0.000 0.458 141 A N -1.487 121.338 122.820 0.009 0.000 1.930 141 A HA -0.203 4.103 4.320 -0.023 0.000 0.217 141 A C 2.522 180.153 177.584 0.079 0.000 1.175 141 A CA 2.649 54.700 52.037 0.024 0.000 0.627 141 A CB -0.621 18.420 19.000 0.068 0.000 0.815 141 A HN -0.500 7.578 8.150 0.015 0.082 0.443 142 M N -1.109 118.554 119.600 0.104 0.000 2.159 142 M HA -0.406 4.289 4.480 0.358 0.000 0.263 142 M C 2.276 178.652 176.300 0.126 0.000 1.063 142 M CA 3.965 59.365 55.300 0.167 0.000 1.110 142 M CB -0.191 32.392 32.600 -0.029 0.000 1.374 142 M HN -0.273 8.052 8.290 0.058 0.000 0.411 143 E N -0.641 119.572 120.200 0.021 0.000 2.160 143 E HA -0.348 4.006 4.350 0.008 0.000 0.195 143 E C 2.473 179.052 176.600 -0.035 0.000 0.991 143 E CA 2.901 59.300 56.400 -0.002 0.000 0.810 143 E CB -0.297 29.396 29.700 -0.012 0.000 0.742 143 E HN -0.392 7.953 8.360 0.007 0.019 0.466 144 R N -2.673 117.745 120.500 -0.136 0.000 2.280 144 R HA -0.186 4.044 4.340 -0.184 0.000 0.207 144 R C 1.781 177.848 176.300 -0.388 0.000 1.043 144 R CA 1.871 57.798 56.100 -0.288 0.000 1.006 144 R CB 0.157 30.214 30.300 -0.405 0.000 0.885 144 R HN -0.728 7.425 8.270 -0.136 0.036 0.467 145 F N -3.324 116.626 119.950 -0.001 0.000 2.765 145 F HA 0.174 4.707 4.527 0.011 0.000 0.302 145 F C 0.011 175.818 175.800 0.013 0.000 1.111 145 F CA 0.598 58.602 58.000 0.007 0.000 1.359 145 F CB -0.032 38.972 39.000 0.008 0.000 1.097 145 F HN -0.507 7.642 8.300 0.006 0.154 0.577 146 G N -1.561 107.306 108.800 0.113 0.000 2.525 146 G HA2 0.478 4.499 3.960 0.102 0.000 0.287 146 G HA3 0.478 4.585 3.960 0.066 -0.108 0.287 146 G C -1.622 173.311 174.900 0.056 0.000 1.350 146 G CA -1.058 44.092 45.100 0.083 0.000 1.039 146 G HN -0.637 7.529 8.290 0.065 0.163 0.513 147 S N -2.904 112.828 115.700 0.053 0.000 2.643 147 S HA 0.311 4.801 4.470 0.033 0.000 0.270 147 S C 1.203 175.830 174.600 0.045 0.000 1.166 147 S CA -1.280 56.946 58.200 0.043 0.000 0.815 147 S CB 2.046 65.274 63.200 0.046 0.000 1.139 147 S HN -0.225 8.119 8.310 0.057 0.000 0.472 148 R N -0.568 119.954 120.500 0.036 0.000 2.105 148 R HA -0.234 4.130 4.340 0.040 0.000 0.239 148 R C 0.561 176.887 176.300 0.044 0.000 1.135 148 R CA 2.759 58.881 56.100 0.036 0.000 0.967 148 R CB -0.348 29.964 30.300 0.020 0.000 0.861 148 R HN 0.513 8.801 8.270 0.030 0.000 0.442 149 N N -4.726 114.000 118.700 0.043 0.000 2.336 149 N HA 0.000 4.769 4.740 0.048 0.000 0.189 149 N C 0.386 175.933 175.510 0.061 0.000 1.113 149 N CA -0.700 52.380 53.050 0.049 0.000 0.858 149 N CB 0.032 38.544 38.487 0.042 0.000 0.970 149 N HN -0.533 7.871 8.380 0.041 0.000 0.471 150 G N -0.396 108.441 108.800 0.061 0.000 2.213 150 G HA2 -0.465 3.719 3.960 0.055 0.000 0.236 150 G HA3 -0.465 3.531 3.960 0.060 0.000 0.236 150 G C -0.574 174.365 174.900 0.066 0.000 0.991 150 G CA 0.165 45.301 45.100 0.060 0.000 0.629 150 G HN -0.273 7.887 8.290 0.059 0.165 0.517 151 K N 1.127 121.570 120.400 0.071 0.000 2.401 151 K HA 0.034 4.407 4.320 0.088 0.000 0.278 151 K C -0.260 176.391 176.600 0.086 0.000 1.018 151 K CA 0.421 56.756 56.287 0.079 0.000 0.981 151 K CB 0.751 33.293 32.500 0.070 0.000 0.933 151 K HN -0.738 7.742 8.250 0.066 -0.190 0.477 152 T N -1.146 113.466 114.554 0.097 0.000 2.907 152 T HA 0.519 5.133 4.350 0.129 -0.187 0.284 152 T C 0.825 175.591 174.700 0.110 0.000 1.004 152 T CA -2.223 59.947 62.100 0.116 0.000 1.063 152 T CB 1.493 70.432 68.868 0.119 0.000 0.992 152 T HN -0.030 8.268 8.240 0.097 0.000 0.483 153 S N 2.086 117.875 115.700 0.149 0.000 2.496 153 S HA -0.077 4.453 4.470 0.101 0.000 0.224 153 S C 0.103 174.768 174.600 0.108 0.000 0.996 153 S CA 1.183 59.465 58.200 0.135 0.000 0.927 153 S CB 0.589 63.889 63.200 0.168 0.000 0.774 153 S HN 0.637 9.065 8.310 0.197 0.000 0.524 154 K N -0.489 119.952 120.400 0.070 0.000 2.482 154 K HA 0.175 4.481 4.320 -0.024 0.000 0.257 154 K C -2.158 174.401 176.600 -0.069 0.000 0.969 154 K CA -1.258 54.997 56.287 -0.054 0.000 0.842 154 K CB 3.285 35.645 32.500 -0.234 0.000 1.359 154 K HN -0.731 7.547 8.250 0.097 0.030 0.441 155 K N 2.081 122.440 120.400 -0.069 0.000 2.312 155 K HA 0.053 4.379 4.320 0.010 0.000 0.287 155 K C -0.956 175.614 176.600 -0.050 0.000 1.062 155 K CA -0.617 55.653 56.287 -0.028 0.000 0.934 155 K CB 0.466 32.956 32.500 -0.016 0.000 1.027 155 K HN 0.015 8.535 8.250 -0.073 -0.313 0.478 156 I N 8.101 128.682 120.570 0.018 0.000 2.339 156 I HA 0.605 4.973 4.170 -0.017 -0.208 0.290 156 I C -0.893 175.327 176.117 0.170 0.000 0.994 156 I CA -0.964 60.369 61.300 0.054 0.000 1.191 156 I CB 1.565 39.607 38.000 0.069 0.000 1.343 156 I HN 0.464 8.712 8.210 0.063 0.000 0.458 157 T N 8.707 123.340 114.554 0.132 0.000 2.893 157 T HA 0.634 5.238 4.350 0.138 -0.170 0.293 157 T C -0.764 174.013 174.700 0.128 0.000 1.027 157 T CA -1.303 60.870 62.100 0.122 0.000 0.988 157 T CB 3.125 72.023 68.868 0.051 0.000 1.043 157 T HN 0.597 8.889 8.240 0.087 0.000 0.461 158 I N 6.110 126.722 120.570 0.069 0.000 2.349 158 I HA -0.028 4.299 4.170 0.057 -0.123 0.302 158 I C 0.103 176.221 176.117 0.002 0.000 1.180 158 I CA 0.620 61.910 61.300 -0.016 0.000 1.405 158 I CB -1.626 36.192 38.000 -0.303 0.000 1.474 158 I HN 0.686 8.916 8.210 0.033 0.000 0.632 159 A N 9.017 131.870 122.820 0.055 0.000 1.978 159 A HA -0.245 4.096 4.320 0.036 0.000 0.220 159 A C -0.476 177.145 177.584 0.062 0.000 1.170 159 A CA 2.403 54.472 52.037 0.053 0.000 0.636 159 A CB 0.184 19.223 19.000 0.065 0.000 0.810 159 A HN 0.479 8.678 8.150 0.081 0.000 0.448 160 D N -5.527 114.934 120.400 0.100 0.000 2.609 160 D HA 0.207 4.890 4.640 0.072 0.000 0.239 160 D C -2.360 174.009 176.300 0.115 0.000 1.229 160 D CA -0.469 53.610 54.000 0.131 0.000 0.808 160 D CB 3.328 44.269 40.800 0.236 0.000 1.448 160 D HN -0.771 7.674 8.370 0.124 0.000 0.433 161 C N -2.235 117.027 119.300 -0.063 0.000 3.311 161 C HA 1.069 5.381 4.460 -0.723 -0.286 0.325 161 C C -1.699 172.795 174.990 -0.827 0.000 1.352 161 C CA -3.237 55.499 59.018 -0.469 0.000 1.308 161 C CB 4.662 32.322 27.740 -0.132 0.000 1.619 161 C HN 0.338 8.539 8.230 -0.047 0.000 0.469 162 G N -1.660 106.280 108.800 -1.433 0.000 2.325 162 G HA2 0.002 3.878 3.960 -0.354 0.000 0.295 162 G HA3 0.002 3.708 3.960 -0.424 0.000 0.295 162 G C -3.842 170.834 174.900 -0.373 0.000 1.274 162 G CA 0.567 45.253 45.100 -0.690 0.000 0.857 162 G HN -0.332 6.966 8.290 -1.654 0.000 0.499 163 Q N 0.340 120.188 119.800 0.079 0.000 2.307 163 Q HA 0.400 5.070 4.340 0.154 -0.237 0.262 163 Q C -0.850 175.331 176.000 0.302 0.000 0.961 163 Q CA -1.403 54.503 55.803 0.171 0.000 0.882 163 Q CB 1.819 30.608 28.738 0.084 0.000 1.264 163 Q HN 0.096 8.436 8.270 0.117 0.000 0.446 164 L N 0.000 121.399 121.223 0.293 0.000 2.949 164 L HA 0.000 4.432 4.340 0.153 0.000 0.249 164 L CA 0.000 54.946 54.840 0.177 0.000 0.813 164 L CB 0.000 42.140 42.059 0.135 0.000 0.961 164 L HN 0.000 8.404 8.230 0.290 0.000 0.502