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 1n6u_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYDSPDYTDE ScTFKISLRN FRSILSWELK NHSIVPTHYT LLYTIMSKPE DATA SEQUENCE DLKVVKNcAN TTRSFcDLTD EWRSTHEAYV TVLEGFSGNT TLFScSHNFW DATA SEQUENCE LAIDMSFEPP EFEIVGFTNH INVMVKFPSI VEEELQFDLS LVIEEQSEGI DATA SEQUENCE VKKHKPEIKG NMSGNFTYII DKLIPNTNYc VSVYLEHSDE QAVIKSPLKc DATA SEQUENCE TLLPPGQESE FS 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 S HA 0.000 4.504 4.470 0.057 0.000 0.327 1 S C 0.000 174.727 174.600 0.212 0.000 1.055 1 S CA 0.000 58.267 58.200 0.112 0.000 1.107 1 S CB 0.000 63.287 63.200 0.145 0.000 0.593 2 Y N -0.601 119.701 120.300 0.004 0.000 2.502 2 Y HA -0.264 4.289 4.550 0.007 0.000 0.036 2 Y C -1.068 174.840 175.900 0.014 0.000 1.697 2 Y CA 0.418 58.522 58.100 0.008 0.000 1.422 2 Y CB 0.405 38.869 38.460 0.006 0.000 2.067 2 Y HN -0.103 8.163 8.280 -0.022 0.000 0.253 3 D N 1.499 122.020 120.400 0.203 0.000 2.404 3 D HA 0.133 4.835 4.640 0.105 0.000 0.267 3 D C -1.199 175.177 176.300 0.128 0.000 1.194 3 D CA 0.025 54.097 54.000 0.121 0.000 0.910 3 D CB -0.099 40.738 40.800 0.061 0.000 1.090 3 D HN 0.050 8.581 8.370 0.267 0.000 0.511 4 S N 2.509 118.284 115.700 0.124 0.000 2.305 4 S HA 0.142 4.656 4.470 0.074 0.000 0.208 4 S C -1.600 173.069 174.600 0.115 0.000 0.797 4 S CA -0.370 57.891 58.200 0.102 0.000 1.007 4 S CB 0.811 64.077 63.200 0.110 0.000 1.334 4 S HN 0.014 8.401 8.310 0.128 0.000 0.380 5 P HA 0.055 4.566 4.420 0.151 0.000 0.219 5 P C -0.925 176.425 177.300 0.083 0.000 1.150 5 P CA 0.779 63.942 63.100 0.105 0.000 0.814 5 P CB 0.440 32.174 31.700 0.057 0.000 0.787 6 D N -1.168 119.204 120.400 -0.046 0.000 2.412 6 D HA 0.211 4.562 4.640 -0.482 0.000 0.224 6 D C -0.384 175.850 176.300 -0.111 0.000 1.093 6 D CA -0.207 53.639 54.000 -0.257 0.000 0.850 6 D CB 0.827 41.433 40.800 -0.323 0.000 1.046 6 D HN -0.030 8.307 8.370 -0.025 0.018 0.507 7 Y N 2.438 122.715 120.300 -0.039 0.000 2.500 7 Y HA 0.254 4.782 4.550 -0.036 0.000 0.284 7 Y C -0.004 175.886 175.900 -0.018 0.000 1.118 7 Y CA -0.320 57.767 58.100 -0.022 0.000 1.241 7 Y CB 0.717 39.171 38.460 -0.010 0.000 1.171 7 Y HN 0.224 8.091 8.280 -0.689 0.000 0.540 8 T N -1.932 112.378 114.554 -0.406 0.000 2.903 8 T HA 0.176 4.480 4.350 -0.077 0.000 0.299 8 T C -2.108 172.466 174.700 -0.209 0.000 1.093 8 T CA -0.697 61.298 62.100 -0.176 0.000 1.002 8 T CB 2.808 71.687 68.868 0.019 0.000 1.127 8 T HN -0.606 6.957 8.240 -1.128 0.000 0.488 9 D N 0.643 120.973 120.400 -0.117 0.000 2.333 9 D HA -0.014 4.596 4.640 -0.050 0.000 0.225 9 D C -1.327 174.913 176.300 -0.100 0.000 1.345 9 D CA 0.119 54.059 54.000 -0.099 0.000 0.971 9 D CB 1.327 42.042 40.800 -0.141 0.000 1.451 9 D HN -0.014 8.303 8.370 -0.089 0.000 0.561 10 E N 4.390 124.526 120.200 -0.107 0.000 5.642 10 E HA -0.185 4.281 4.350 -0.171 -0.218 0.186 10 E C -1.035 175.488 176.600 -0.129 0.000 1.588 10 E CA 0.620 56.919 56.400 -0.168 0.000 1.263 10 E CB -0.815 28.719 29.700 -0.277 0.000 1.005 10 E HN 0.172 8.486 8.360 -0.077 0.000 0.322 11 S N 0.148 115.789 115.700 -0.098 0.000 2.474 11 S HA -0.121 4.298 4.470 -0.085 0.000 0.235 11 S C 0.502 175.012 174.600 -0.150 0.000 0.997 11 S CA 1.399 59.542 58.200 -0.095 0.000 0.949 11 S CB 0.336 63.499 63.200 -0.062 0.000 0.766 11 S HN 0.243 8.580 8.310 -0.079 -0.074 0.517 12 c N -2.230 116.274 118.600 -0.159 0.000 3.943 12 c HA -0.333 4.178 4.570 -0.097 0.000 0.295 12 c C -1.284 172.465 174.090 -0.569 0.000 1.465 12 c CA 0.636 56.834 56.329 -0.218 0.000 2.038 12 c CB -2.739 39.697 42.510 -0.124 0.000 1.299 12 c HN -0.286 7.798 8.230 -0.146 0.059 0.709 13 T N 3.232 117.544 114.554 -0.404 0.000 2.733 13 T HA 0.103 4.046 4.350 -0.678 0.000 0.294 13 T C -1.076 173.450 174.700 -0.289 0.000 0.956 13 T CA -0.003 61.821 62.100 -0.460 0.000 0.987 13 T CB 0.513 69.248 68.868 -0.223 0.000 0.920 13 T HN -0.652 7.336 8.240 -0.203 0.130 0.470 14 F N 6.631 126.663 119.950 0.137 0.000 2.404 14 F HA 0.228 5.035 4.527 0.315 -0.091 0.358 14 F C -0.211 175.661 175.800 0.120 0.000 1.120 14 F CA -1.775 56.384 58.000 0.266 0.000 1.144 14 F CB 0.692 40.031 39.000 0.565 0.000 1.133 14 F HN 0.281 8.128 8.300 -0.755 0.000 0.495 15 K N 4.060 124.610 120.400 0.251 0.000 2.234 15 K HA 0.248 4.605 4.320 0.062 0.000 0.277 15 K C -1.579 175.110 176.600 0.148 0.000 1.038 15 K CA -0.978 55.378 56.287 0.114 0.000 0.888 15 K CB 1.699 34.219 32.500 0.033 0.000 1.091 15 K HN -0.079 8.217 8.250 0.271 0.117 0.467 16 I N 8.301 128.963 120.570 0.153 0.000 2.377 16 I HA 0.395 4.810 4.170 0.095 -0.188 0.293 16 I C -1.362 174.780 176.117 0.042 0.000 0.987 16 I CA -1.330 60.064 61.300 0.156 0.000 1.185 16 I CB 2.163 40.395 38.000 0.387 0.000 1.341 16 I HN 0.557 8.826 8.210 0.099 0.000 0.455 17 S N 7.245 122.913 115.700 -0.053 0.000 2.776 17 S HA 0.330 4.765 4.470 -0.058 0.000 0.306 17 S C -2.016 172.473 174.600 -0.185 0.000 1.114 17 S CA -0.935 57.202 58.200 -0.104 0.000 0.973 17 S CB 2.441 65.554 63.200 -0.145 0.000 1.250 17 S HN 0.743 8.883 8.310 -0.089 0.117 0.549 18 L N 1.300 122.345 121.223 -0.295 0.000 2.595 18 L HA 0.562 4.934 4.340 -0.441 -0.297 0.259 18 L C -2.269 174.228 176.870 -0.621 0.000 1.033 18 L CA -0.311 54.196 54.840 -0.555 0.000 0.901 18 L CB 3.003 44.532 42.059 -0.884 0.000 1.151 18 L HN -0.242 7.841 8.230 -0.244 0.000 0.453 19 R N 3.563 123.825 120.500 -0.396 0.000 2.221 19 R HA 0.301 4.528 4.340 -0.189 0.000 0.327 19 R C -0.230 175.914 176.300 -0.260 0.000 1.033 19 R CA -1.599 54.346 56.100 -0.258 0.000 0.887 19 R CB 0.202 30.386 30.300 -0.193 0.000 1.057 19 R HN 0.175 8.233 8.270 -0.354 0.000 0.455 20 N N 5.028 123.694 118.700 -0.057 0.000 2.714 20 N HA -0.413 4.568 4.740 0.402 0.000 0.252 20 N C -1.344 173.915 175.510 -0.419 0.000 1.014 20 N CA 0.863 53.915 53.050 0.004 0.000 0.735 20 N CB -1.040 37.348 38.487 -0.165 0.000 0.924 20 N HN 0.763 9.182 8.380 0.066 0.000 0.540 21 F N -10.203 109.766 119.950 0.032 0.000 3.090 21 F HA -0.508 3.721 4.527 -0.497 0.000 0.282 21 F C -1.827 173.785 175.800 -0.313 0.000 0.923 21 F CA 0.740 58.578 58.000 -0.271 0.000 0.977 21 F CB -2.380 36.282 39.000 -0.563 0.000 0.954 21 F HN -0.148 8.280 8.300 0.210 -0.002 0.695 22 R N -0.955 119.258 120.500 -0.478 0.000 2.562 22 R HA 0.230 4.383 4.340 -0.313 0.000 0.298 22 R C -0.889 175.217 176.300 -0.322 0.000 0.961 22 R CA -1.919 53.952 56.100 -0.383 0.000 0.881 22 R CB 2.670 32.736 30.300 -0.390 0.000 1.159 22 R HN -0.525 7.381 8.270 -0.491 0.069 0.450 23 S N 1.851 117.385 115.700 -0.277 0.000 2.562 23 S HA 0.406 4.882 4.470 -0.276 -0.171 0.275 23 S C -1.257 173.122 174.600 -0.369 0.000 1.281 23 S CA -0.667 57.347 58.200 -0.311 0.000 1.045 23 S CB 1.173 64.179 63.200 -0.323 0.000 0.962 23 S HN 0.098 8.263 8.310 -0.242 0.000 0.503 24 I N 5.114 125.481 120.570 -0.339 0.000 2.563 24 I HA 0.159 4.186 4.170 -0.355 -0.069 0.285 24 I C -2.153 173.811 176.117 -0.254 0.000 1.123 24 I CA -0.282 60.840 61.300 -0.297 0.000 1.059 24 I CB 2.861 40.747 38.000 -0.190 0.000 1.229 24 I HN -0.150 7.886 8.210 -0.291 0.000 0.442 25 L N 5.309 126.335 121.223 -0.329 0.000 2.322 25 L HA 0.862 5.360 4.340 0.002 -0.157 0.279 25 L C -1.903 174.935 176.870 -0.054 0.000 1.036 25 L CA -1.881 52.877 54.840 -0.137 0.000 0.807 25 L CB 2.053 43.949 42.059 -0.273 0.000 1.226 25 L HN -0.066 7.887 8.230 -0.462 0.000 0.433 26 S N 0.388 116.129 115.700 0.068 0.000 2.810 26 S HA 0.392 4.674 4.470 -0.313 0.000 0.315 26 S C -1.927 172.816 174.600 0.239 0.000 1.138 26 S CA -1.584 56.583 58.200 -0.055 0.000 0.889 26 S CB 2.505 65.662 63.200 -0.072 0.000 1.236 26 S HN 0.828 9.093 8.310 0.165 0.144 0.548 27 W N -5.784 115.645 121.300 0.215 0.000 3.062 27 W HA 0.613 5.586 4.660 0.371 -0.090 0.336 27 W C -2.049 174.513 176.519 0.071 0.000 1.224 27 W CA -1.138 56.361 57.345 0.257 0.000 1.159 27 W CB 2.719 32.378 29.460 0.333 0.000 1.454 27 W HN -0.198 7.645 8.180 -0.561 0.000 0.569 28 E N 0.766 121.172 120.200 0.343 0.000 3.108 28 E HA 0.297 4.768 4.350 0.202 0.000 0.228 28 E C -1.596 175.053 176.600 0.082 0.000 1.176 28 E CA -1.412 55.089 56.400 0.167 0.000 0.881 28 E CB 1.949 31.677 29.700 0.047 0.000 1.354 28 E HN 0.078 8.526 8.360 0.290 0.086 0.400 29 L N -1.284 119.999 121.223 0.101 0.000 2.318 29 L HA 0.399 4.820 4.340 -0.123 -0.156 0.277 29 L C -1.076 175.770 176.870 -0.040 0.000 1.008 29 L CA -2.013 52.773 54.840 -0.091 0.000 0.846 29 L CB -1.180 40.678 42.059 -0.336 0.000 1.220 29 L HN -0.257 8.122 8.230 0.250 0.000 0.423 30 K N 2.424 122.798 120.400 -0.043 0.000 2.138 30 K HA -0.026 4.321 4.320 0.044 0.000 0.251 30 K C -0.820 175.762 176.600 -0.031 0.000 1.015 30 K CA 0.256 56.541 56.287 -0.004 0.000 0.917 30 K CB 1.555 34.054 32.500 -0.001 0.000 1.021 30 K HN 0.232 8.535 8.250 -0.062 -0.090 0.485 31 N N -0.652 118.049 118.700 0.002 0.000 2.342 31 N HA 0.112 4.847 4.740 -0.008 0.000 0.293 31 N C -1.281 174.225 175.510 -0.006 0.000 1.026 31 N CA -0.585 52.469 53.050 0.006 0.000 0.857 31 N CB 1.444 39.953 38.487 0.037 0.000 1.256 31 N HN 0.151 8.539 8.380 0.014 0.000 0.484 32 H N 4.994 124.028 119.070 -0.060 0.000 2.336 32 H HA 0.116 4.632 4.556 -0.066 0.000 0.307 32 H C 0.782 176.088 175.328 -0.038 0.000 1.056 32 H CA 0.862 56.868 56.048 -0.070 0.000 1.471 32 H CB 1.815 31.505 29.762 -0.121 0.000 1.502 32 H HN 0.497 8.833 8.280 0.094 0.000 0.630 33 S N 0.248 116.040 115.700 0.153 0.000 2.310 33 S HA -0.064 4.464 4.470 0.098 0.000 0.205 33 S C 0.803 175.436 174.600 0.055 0.000 1.020 33 S CA 0.633 58.888 58.200 0.090 0.000 0.939 33 S CB 0.362 63.599 63.200 0.062 0.000 0.919 33 S HN 0.160 8.560 8.310 0.150 0.000 0.501 34 I N 1.501 122.102 120.570 0.052 0.000 2.836 34 I HA 0.038 4.234 4.170 0.044 0.000 0.285 34 I C -1.828 174.319 176.117 0.050 0.000 1.174 34 I CA 0.478 61.809 61.300 0.051 0.000 1.405 34 I CB 0.606 38.644 38.000 0.063 0.000 1.385 34 I HN -0.502 7.739 8.210 0.053 0.000 0.594 35 V N -0.511 119.431 119.914 0.046 0.000 2.240 35 V HA 0.433 4.581 4.120 0.046 0.000 0.265 35 V C -1.674 174.450 176.094 0.050 0.000 1.073 35 V CA -3.975 58.350 62.300 0.043 0.000 0.857 35 V CB -0.026 31.813 31.823 0.026 0.000 1.114 35 V HN -0.127 8.088 8.190 0.042 0.000 0.469 36 P HA 0.251 4.716 4.420 0.077 0.000 0.281 36 P C -1.071 176.217 177.300 -0.020 0.000 1.249 36 P CA -0.537 62.604 63.100 0.068 0.000 0.810 36 P CB 1.398 33.200 31.700 0.171 0.000 1.008 37 T N -0.619 113.862 114.554 -0.121 0.000 3.358 37 T HA 0.144 4.442 4.350 -0.087 0.000 0.263 37 T C -0.802 173.689 174.700 -0.348 0.000 0.998 37 T CA 0.528 62.532 62.100 -0.159 0.000 1.130 37 T CB 1.256 70.073 68.868 -0.086 0.000 1.165 37 T HN 0.189 8.397 8.240 -0.053 0.000 0.426 38 H N 1.460 120.259 119.070 -0.451 0.000 2.481 38 H HA 0.681 5.320 4.556 -0.325 -0.278 0.339 38 H C -1.464 173.409 175.328 -0.758 0.000 1.131 38 H CA -3.053 52.726 56.048 -0.448 0.000 1.301 38 H CB 0.034 29.663 29.762 -0.221 0.000 1.476 38 H HN -0.250 8.086 8.280 0.093 0.000 0.529 39 Y N -1.756 118.304 120.300 -0.399 0.000 2.698 39 Y HA 0.063 4.043 4.550 -1.091 -0.084 0.332 39 Y C -0.650 174.672 175.900 -0.963 0.000 1.119 39 Y CA -0.992 56.606 58.100 -0.837 0.000 1.109 39 Y CB 4.092 42.025 38.460 -0.878 0.000 1.308 39 Y HN 0.554 8.707 8.280 -0.158 0.032 0.499 40 T N 2.378 116.419 114.554 -0.855 0.000 3.089 40 T HA 0.310 4.684 4.350 -0.350 -0.234 0.340 40 T C -1.817 172.714 174.700 -0.282 0.000 1.008 40 T CA 0.031 61.805 62.100 -0.544 0.000 1.096 40 T CB 0.927 69.436 68.868 -0.597 0.000 1.024 40 T HN 0.359 8.085 8.240 -0.857 0.000 0.477 41 L N 8.357 129.530 121.223 -0.083 0.000 2.456 41 L HA 0.023 4.319 4.340 -0.074 0.000 0.277 41 L C -2.719 174.184 176.870 0.054 0.000 1.124 41 L CA 0.185 55.046 54.840 0.035 0.000 0.880 41 L CB 0.516 42.730 42.059 0.259 0.000 1.192 41 L HN 0.984 9.109 8.230 0.009 0.110 0.463 42 L N 4.941 126.168 121.223 0.007 0.000 2.317 42 L HA 0.615 5.104 4.340 0.018 -0.139 0.281 42 L C -0.887 176.052 176.870 0.114 0.000 1.024 42 L CA -1.494 53.359 54.840 0.023 0.000 0.810 42 L CB 1.097 43.140 42.059 -0.027 0.000 1.240 42 L HN -0.221 7.885 8.230 -0.063 0.087 0.427 43 Y N -1.057 119.288 120.300 0.076 0.000 2.562 43 Y HA 0.536 5.128 4.550 0.070 0.000 0.345 43 Y C -2.389 173.548 175.900 0.060 0.000 1.045 43 Y CA -1.921 56.260 58.100 0.135 0.000 1.028 43 Y CB 3.362 42.085 38.460 0.439 0.000 1.297 43 Y HN 0.435 8.551 8.280 -0.198 0.045 0.463 44 T N 0.349 114.979 114.554 0.126 0.000 2.645 44 T HA 0.451 4.824 4.350 -0.106 -0.086 0.300 44 T C -2.131 172.319 174.700 -0.417 0.000 1.210 44 T CA -2.104 59.924 62.100 -0.121 0.000 1.034 44 T CB 2.543 71.317 68.868 -0.157 0.000 1.537 44 T HN 0.881 9.094 8.240 0.142 0.112 0.492 45 I N -3.881 116.391 120.570 -0.497 0.000 2.433 45 I HA 0.493 4.174 4.170 -0.816 0.000 0.292 45 I C 1.279 177.171 176.117 -0.375 0.000 1.001 45 I CA -2.253 58.665 61.300 -0.635 0.000 1.119 45 I CB 2.201 39.783 38.000 -0.697 0.000 1.289 45 I HN -0.224 7.775 8.210 -0.351 0.000 0.438 46 M N 6.118 125.501 119.600 -0.361 0.000 2.124 46 M HA -0.502 3.844 4.480 -0.223 0.000 0.253 46 M C 1.079 177.257 176.300 -0.203 0.000 1.077 46 M CA 3.808 58.948 55.300 -0.267 0.000 1.085 46 M CB -0.555 31.852 32.600 -0.321 0.000 1.320 46 M HN 0.642 8.671 8.290 -0.434 0.000 0.404 47 S N -0.641 114.938 115.700 -0.202 0.000 2.442 47 S HA -0.091 4.308 4.470 -0.117 0.000 0.236 47 S C -0.008 174.515 174.600 -0.128 0.000 1.007 47 S CA 1.841 59.956 58.200 -0.141 0.000 0.965 47 S CB 0.505 63.632 63.200 -0.121 0.000 0.773 47 S HN -0.108 8.056 8.310 -0.241 0.001 0.504 48 K N -0.507 119.798 120.400 -0.159 0.000 3.146 48 K HA 0.420 4.676 4.320 -0.105 0.000 0.168 48 K C -2.154 174.359 176.600 -0.144 0.000 1.075 48 K CA -2.409 53.798 56.287 -0.134 0.000 0.843 48 K CB 0.652 33.075 32.500 -0.129 0.000 1.002 48 K HN -0.080 7.859 8.250 -0.205 0.188 0.597 49 P HA -0.128 4.212 4.420 -0.134 0.000 0.228 49 P C -0.235 177.010 177.300 -0.092 0.000 1.151 49 P CA 1.163 64.195 63.100 -0.113 0.000 0.770 49 P CB 0.095 31.742 31.700 -0.088 0.000 0.786 50 E N -4.348 115.801 120.200 -0.085 0.000 2.502 50 E HA -0.038 4.274 4.350 -0.064 0.000 0.194 50 E C -0.578 175.973 176.600 -0.082 0.000 1.062 50 E CA 0.680 57.037 56.400 -0.072 0.000 0.867 50 E CB -0.393 29.272 29.700 -0.059 0.000 0.888 50 E HN 0.029 8.265 8.360 -0.088 0.071 0.510 51 D N 0.645 120.982 120.400 -0.104 0.000 2.930 51 D HA 0.174 4.754 4.640 -0.100 0.000 0.304 51 D C -1.428 174.775 176.300 -0.162 0.000 1.298 51 D CA -0.731 53.199 54.000 -0.116 0.000 0.949 51 D CB -0.188 40.547 40.800 -0.109 0.000 1.013 51 D HN -0.370 7.750 8.370 -0.115 0.182 0.510 52 L N 1.041 122.171 121.223 -0.155 0.000 2.350 52 L HA 0.198 4.539 4.340 -0.252 -0.153 0.275 52 L C -0.674 176.042 176.870 -0.257 0.000 1.099 52 L CA -0.339 54.380 54.840 -0.202 0.000 0.808 52 L CB 1.623 43.608 42.059 -0.122 0.000 1.149 52 L HN -0.457 7.649 8.230 -0.120 0.051 0.442 53 K N 3.958 124.091 120.400 -0.445 0.000 2.426 53 K HA 0.256 4.441 4.320 -0.225 0.000 0.254 53 K C -1.529 174.925 176.600 -0.244 0.000 0.936 53 K CA -1.436 54.621 56.287 -0.383 0.000 0.801 53 K CB 2.924 35.104 32.500 -0.534 0.000 1.139 53 K HN 0.587 8.406 8.250 -0.629 0.053 0.424 54 V N 4.917 124.772 119.914 -0.099 0.000 2.326 54 V HA 0.008 4.288 4.120 -0.008 -0.164 0.249 54 V C -0.503 175.601 176.094 0.016 0.000 1.114 54 V CA -0.576 61.711 62.300 -0.021 0.000 1.028 54 V CB -0.247 31.580 31.823 0.007 0.000 1.170 54 V HN 0.403 8.540 8.190 -0.090 0.000 0.494 55 V N 8.411 128.374 119.914 0.080 0.000 2.583 55 V HA -0.266 3.930 4.120 0.127 0.000 0.302 55 V C 1.206 177.338 176.094 0.063 0.000 1.033 55 V CA 1.413 63.785 62.300 0.121 0.000 1.194 55 V CB 0.182 32.119 31.823 0.190 0.000 0.879 55 V HN -0.089 8.174 8.190 0.122 0.000 0.482 56 K N 7.351 127.781 120.400 0.050 0.000 2.089 56 K HA -0.393 3.944 4.320 0.028 0.000 0.210 56 K C 1.727 178.342 176.600 0.025 0.000 1.048 56 K CA 3.339 59.645 56.287 0.032 0.000 0.926 56 K CB -0.198 32.319 32.500 0.029 0.000 0.714 56 K HN 0.325 8.609 8.250 0.057 0.000 0.448 57 N N -4.719 113.996 118.700 0.025 0.000 2.461 57 N HA -0.070 4.672 4.740 0.004 0.000 0.188 57 N C -0.624 174.892 175.510 0.010 0.000 1.134 57 N CA 0.882 53.936 53.050 0.007 0.000 0.878 57 N CB -0.754 37.728 38.487 -0.009 0.000 0.972 57 N HN 0.158 8.548 8.380 0.034 0.011 0.456 58 c N -2.691 115.931 118.600 0.036 0.000 3.486 58 c HA 0.303 4.925 4.570 0.086 0.000 0.264 58 c C -1.768 172.350 174.090 0.048 0.000 1.756 58 c CA -2.425 53.949 56.329 0.076 0.000 1.764 58 c CB -0.197 42.374 42.510 0.102 0.000 3.238 58 c HN 0.084 8.101 8.230 0.039 0.236 0.524 59 A N 1.245 124.062 122.820 -0.006 0.000 2.282 59 A HA 0.185 4.403 4.320 -0.170 0.000 0.319 59 A C -1.642 175.860 177.584 -0.136 0.000 1.121 59 A CA -1.255 50.728 52.037 -0.090 0.000 0.836 59 A CB 1.507 20.495 19.000 -0.020 0.000 1.146 59 A HN -0.914 7.243 8.150 0.012 0.000 0.494 60 N N -1.183 117.304 118.700 -0.356 0.000 2.913 60 N HA -0.505 3.819 4.740 -0.735 -0.026 0.301 60 N C -1.251 174.248 175.510 -0.017 0.000 1.061 60 N CA 1.440 54.318 53.050 -0.288 0.000 0.827 60 N CB -1.791 36.749 38.487 0.088 0.000 0.971 60 N HN 0.375 8.405 8.380 -0.585 0.000 0.606 61 T N -0.552 113.993 114.554 -0.015 0.000 2.824 61 T HA 0.204 4.593 4.350 0.064 0.000 0.282 61 T C -0.199 174.582 174.700 0.136 0.000 0.993 61 T CA -1.450 60.700 62.100 0.084 0.000 0.967 61 T CB 2.032 70.972 68.868 0.120 0.000 0.960 61 T HN -0.092 8.062 8.240 -0.114 0.017 0.441 62 T N 5.835 120.446 114.554 0.095 0.000 3.540 62 T HA 0.208 4.760 4.350 0.081 -0.153 0.269 62 T C -0.355 174.413 174.700 0.114 0.000 1.481 62 T CA -1.582 60.569 62.100 0.086 0.000 1.224 62 T CB -1.032 67.851 68.868 0.026 0.000 1.192 62 T HN 0.428 8.706 8.240 0.063 0.000 0.756 63 R N 2.386 123.012 120.500 0.210 0.000 2.810 63 R HA 0.152 4.511 4.340 0.032 0.000 0.266 63 R C -1.580 174.871 176.300 0.252 0.000 1.061 63 R CA -1.398 54.752 56.100 0.084 0.000 0.943 63 R CB 3.266 33.489 30.300 -0.128 0.000 1.237 63 R HN -0.468 7.903 8.270 0.338 0.101 0.459 64 S N -0.277 115.277 115.700 -0.242 0.000 3.200 64 S HA 0.019 4.324 4.470 -0.274 0.000 0.209 64 S C -0.775 172.792 174.600 -1.721 0.000 0.869 64 S CA 0.299 58.043 58.200 -0.761 0.000 0.820 64 S CB 1.370 64.333 63.200 -0.395 0.000 0.834 64 S HN -0.019 8.008 8.310 -0.471 0.000 0.622 65 F N 0.047 119.466 119.950 -0.885 0.000 2.502 65 F HA 0.020 4.039 4.527 -0.847 0.000 0.371 65 F C -0.728 174.777 175.800 -0.491 0.000 1.083 65 F CA -0.898 56.689 58.000 -0.689 0.000 1.174 65 F CB -0.297 38.466 39.000 -0.394 0.000 1.096 65 F HN -0.657 7.308 8.300 -0.558 0.000 0.545 66 c N 6.986 125.358 118.600 -0.379 0.000 2.370 66 c HA 0.272 4.683 4.570 -0.265 0.000 0.354 66 c C -1.543 172.438 174.090 -0.182 0.000 1.218 66 c CA -1.948 54.237 56.329 -0.239 0.000 2.154 66 c CB 2.665 45.102 42.510 -0.123 0.000 2.391 66 c HN 0.422 8.400 8.230 -0.420 0.000 0.540 67 D N 2.192 122.491 120.400 -0.168 0.000 2.387 67 D HA 0.556 5.063 4.640 -0.221 0.000 0.255 67 D C -0.994 175.128 176.300 -0.297 0.000 1.081 67 D CA -1.028 52.850 54.000 -0.202 0.000 0.994 67 D CB 2.142 42.864 40.800 -0.130 0.000 1.127 67 D HN 0.182 8.463 8.370 -0.149 0.000 0.513 68 L N -8.103 112.906 121.223 -0.356 0.000 2.722 68 L HA 0.468 4.630 4.340 -0.298 0.000 0.244 68 L C -1.186 175.486 176.870 -0.330 0.000 1.023 68 L CA -0.063 54.527 54.840 -0.416 0.000 0.988 68 L CB 0.099 41.671 42.059 -0.811 0.000 1.245 68 L HN 0.499 8.462 8.230 -0.322 0.073 0.508 69 T N 3.070 117.497 114.554 -0.212 0.000 2.901 69 T HA -0.118 4.204 4.350 -0.204 -0.095 0.252 69 T C 0.443 175.091 174.700 -0.086 0.000 1.035 69 T CA 3.752 65.750 62.100 -0.169 0.000 1.142 69 T CB 0.376 69.147 68.868 -0.162 0.000 0.869 69 T HN 0.459 8.592 8.240 -0.179 0.000 0.442 70 D N -2.090 118.279 120.400 -0.051 0.000 2.402 70 D HA 0.159 4.825 4.640 0.043 0.000 0.216 70 D C -0.359 175.964 176.300 0.039 0.000 1.128 70 D CA 0.560 54.570 54.000 0.017 0.000 0.833 70 D CB 0.443 41.265 40.800 0.036 0.000 0.971 70 D HN 0.294 8.622 8.370 -0.069 0.000 0.503 71 E N -1.563 118.620 120.200 -0.027 0.000 2.340 71 E HA 0.013 4.446 4.350 0.139 0.000 0.194 71 E C -0.110 176.514 176.600 0.040 0.000 0.996 71 E CA 1.553 57.961 56.400 0.013 0.000 0.869 71 E CB 0.569 30.187 29.700 -0.136 0.000 0.835 71 E HN 0.309 8.535 8.360 -0.108 0.070 0.493 72 W N -1.176 119.809 121.300 -0.525 0.000 1.639 72 W HA 0.393 4.202 4.660 -1.418 0.000 0.307 72 W C -0.776 175.633 176.519 -0.183 0.000 0.809 72 W CA -2.206 54.580 57.345 -0.931 0.000 2.583 72 W CB -0.797 27.877 29.460 -1.310 0.000 2.213 72 W HN -0.397 7.742 8.180 -0.068 0.000 0.549 73 R N -1.947 118.687 120.500 0.222 0.000 2.357 73 R HA -0.232 4.221 4.340 0.188 0.000 0.202 73 R C 0.015 176.485 176.300 0.283 0.000 1.047 73 R CA 1.331 57.565 56.100 0.224 0.000 1.034 73 R CB -0.445 29.964 30.300 0.182 0.000 0.875 73 R HN -0.086 8.267 8.270 0.229 0.055 0.473 74 S N 1.542 117.504 115.700 0.435 0.000 3.324 74 S HA 0.272 4.886 4.470 0.240 0.000 0.229 74 S C 0.453 175.264 174.600 0.352 0.000 1.417 74 S CA -1.397 57.000 58.200 0.328 0.000 1.211 74 S CB -0.998 62.270 63.200 0.113 0.000 1.157 74 S HN 0.071 8.691 8.310 0.676 0.096 0.491 75 T N 1.724 116.473 114.554 0.326 0.000 2.699 75 T HA -0.448 4.111 4.350 0.349 0.000 0.268 75 T C 0.993 175.871 174.700 0.296 0.000 1.036 75 T CA 4.218 66.501 62.100 0.304 0.000 1.147 75 T CB 0.044 69.059 68.868 0.244 0.000 0.862 75 T HN -0.351 7.972 8.240 0.295 0.094 0.446 76 H N -0.692 118.517 119.070 0.231 0.000 2.518 76 H HA -0.132 4.551 4.556 0.211 0.000 0.289 76 H C 0.146 175.672 175.328 0.332 0.000 1.051 76 H CA 1.527 57.712 56.048 0.229 0.000 1.280 76 H CB 0.241 30.090 29.762 0.146 0.000 1.380 76 H HN 0.194 8.677 8.280 0.353 0.009 0.566 77 E N -2.014 118.388 120.200 0.337 0.000 2.254 77 E HA 0.169 4.567 4.350 0.081 0.000 0.258 77 E C -1.005 175.580 176.600 -0.025 0.000 1.033 77 E CA -1.971 54.482 56.400 0.088 0.000 0.893 77 E CB 2.594 32.221 29.700 -0.122 0.000 1.204 77 E HN -0.098 8.228 8.360 0.301 0.214 0.425 78 A N 0.365 122.908 122.820 -0.461 0.000 2.582 78 A HA 0.324 4.657 4.320 -0.255 -0.166 0.336 78 A C -0.716 176.629 177.584 -0.397 0.000 1.445 78 A CA -1.134 50.571 52.037 -0.553 0.000 0.997 78 A CB 0.208 18.540 19.000 -1.114 0.000 1.148 78 A HN 0.326 8.183 8.150 -0.489 0.000 0.514 79 Y N 5.792 125.819 120.300 -0.455 0.000 2.781 79 Y HA -0.188 4.020 4.550 -0.761 -0.115 0.365 79 Y C -0.073 175.455 175.900 -0.620 0.000 1.291 79 Y CA 0.485 58.033 58.100 -0.920 0.000 1.772 79 Y CB -0.699 36.306 38.460 -2.425 0.000 1.361 79 Y HN -0.161 8.101 8.280 -0.030 0.000 0.484 80 V N 3.919 123.643 119.914 -0.317 0.000 2.655 80 V HA 0.149 4.473 4.120 0.046 -0.177 0.300 80 V C -0.246 175.836 176.094 -0.020 0.000 1.044 80 V CA -0.442 61.805 62.300 -0.089 0.000 1.095 80 V CB -0.672 31.088 31.823 -0.105 0.000 0.952 80 V HN -0.127 7.807 8.190 -0.426 0.000 0.485 81 T N 6.054 120.687 114.554 0.132 0.000 2.900 81 T HA 0.352 4.840 4.350 0.128 -0.061 0.295 81 T C -1.938 172.810 174.700 0.079 0.000 1.044 81 T CA -1.126 61.038 62.100 0.108 0.000 0.995 81 T CB 2.976 71.839 68.868 -0.008 0.000 1.072 81 T HN 0.698 9.000 8.240 0.282 0.106 0.473 82 V N 4.438 124.351 119.914 -0.002 0.000 2.385 82 V HA 0.371 4.719 4.120 0.046 -0.200 0.277 82 V C -1.489 174.536 176.094 -0.115 0.000 1.012 82 V CA -0.930 61.361 62.300 -0.015 0.000 0.832 82 V CB 1.517 33.355 31.823 0.024 0.000 1.028 82 V HN 0.995 9.065 8.190 0.016 0.130 0.436 83 L N 8.704 129.759 121.223 -0.279 0.000 2.295 83 L HA 0.349 4.748 4.340 -0.244 -0.205 0.288 83 L C -1.643 175.091 176.870 -0.226 0.000 1.079 83 L CA -0.754 53.910 54.840 -0.293 0.000 0.830 83 L CB 0.847 42.656 42.059 -0.417 0.000 1.200 83 L HN 0.809 8.779 8.230 -0.433 0.000 0.438 84 E N 8.587 128.637 120.200 -0.250 0.000 2.046 84 E HA 0.313 4.574 4.350 -0.361 -0.128 0.279 84 E C -0.696 175.591 176.600 -0.521 0.000 0.989 84 E CA -0.932 55.309 56.400 -0.266 0.000 0.798 84 E CB 1.551 31.282 29.700 0.052 0.000 1.086 84 E HN 0.020 8.262 8.360 -0.197 0.000 0.399 85 G N 3.442 111.439 108.800 -1.339 0.000 2.322 85 G HA2 0.395 3.918 3.960 -0.729 0.000 0.309 85 G HA3 0.395 3.521 3.960 -1.391 0.000 0.309 85 G C -1.800 172.875 174.900 -0.375 0.000 1.121 85 G CA -0.794 43.636 45.100 -1.117 0.000 0.886 85 G HN -0.331 6.656 8.290 -2.172 0.000 0.447 86 F N 3.223 122.909 119.950 -0.440 0.000 2.410 86 F HA 0.458 5.083 4.527 -0.146 -0.186 0.349 86 F C -0.702 175.129 175.800 0.052 0.000 1.117 86 F CA -4.289 53.560 58.000 -0.251 0.000 1.104 86 F CB 0.565 39.280 39.000 -0.475 0.000 1.122 86 F HN -0.341 7.468 8.300 -0.818 0.000 0.483 87 S N 3.041 118.938 115.700 0.330 0.000 2.423 87 S HA -0.085 4.512 4.470 0.213 0.000 0.302 87 S C 0.505 175.230 174.600 0.208 0.000 1.143 87 S CA 0.480 58.828 58.200 0.247 0.000 1.080 87 S CB -0.491 62.827 63.200 0.197 0.000 1.081 87 S HN 0.290 8.855 8.310 0.296 -0.077 0.522 88 G N 9.689 118.564 108.800 0.124 0.000 4.610 88 G HA2 -0.430 3.396 3.960 -0.223 0.000 0.323 88 G HA3 -0.430 3.510 3.960 -0.033 0.000 0.323 88 G C -0.268 174.512 174.900 -0.201 0.000 1.377 88 G CA 1.555 46.598 45.100 -0.094 0.000 1.023 88 G HN 0.216 8.589 8.290 0.139 0.000 0.755 89 N N 1.859 120.597 118.700 0.063 0.000 2.239 89 N HA 0.227 5.053 4.740 0.144 0.000 0.208 89 N C -0.137 175.493 175.510 0.199 0.000 1.200 89 N CA 0.282 53.408 53.050 0.126 0.000 0.895 89 N CB 2.968 41.473 38.487 0.030 0.000 1.085 89 N HN 0.028 8.435 8.380 0.080 0.021 0.500 90 T N 3.151 117.804 114.554 0.164 0.000 2.918 90 T HA 0.263 4.585 4.350 -0.047 0.000 0.286 90 T C -1.496 173.222 174.700 0.029 0.000 1.026 90 T CA -0.516 61.607 62.100 0.039 0.000 1.031 90 T CB 2.398 71.279 68.868 0.022 0.000 1.046 90 T HN -0.591 7.752 8.240 0.173 0.000 0.479 91 T N 2.336 116.758 114.554 -0.220 0.000 2.751 91 T HA -0.058 4.252 4.350 -0.066 0.000 0.290 91 T C -0.478 174.225 174.700 0.004 0.000 0.919 91 T CA 0.638 62.597 62.100 -0.235 0.000 1.136 91 T CB -0.570 67.997 68.868 -0.501 0.000 0.875 91 T HN 0.279 8.343 8.240 -0.292 0.000 0.532 92 L N 6.389 127.713 121.223 0.167 0.000 2.416 92 L HA 0.276 4.729 4.340 0.188 0.000 0.216 92 L C -1.579 175.552 176.870 0.434 0.000 1.098 92 L CA 0.802 55.823 54.840 0.302 0.000 0.840 92 L CB 1.423 43.739 42.059 0.427 0.000 0.981 92 L HN 0.314 8.572 8.230 0.208 0.097 0.462 93 F N -6.072 113.940 119.950 0.103 0.000 2.773 93 F HA 0.308 4.874 4.527 0.065 0.000 0.314 93 F C -2.489 173.375 175.800 0.106 0.000 1.160 93 F CA -1.493 56.561 58.000 0.089 0.000 0.920 93 F CB 1.333 40.385 39.000 0.086 0.000 1.323 93 F HN -0.294 7.994 8.300 -0.020 0.000 0.457 94 S N -0.032 115.765 115.700 0.161 0.000 2.680 94 S HA 0.223 4.792 4.470 -0.044 -0.126 0.262 94 S C -1.609 173.125 174.600 0.223 0.000 1.138 94 S CA -0.426 57.822 58.200 0.079 0.000 1.072 94 S CB 1.297 64.522 63.200 0.043 0.000 1.097 94 S HN -0.059 8.437 8.310 0.310 0.000 0.468 95 c N 4.892 123.693 118.600 0.335 0.000 2.507 95 c HA 0.404 5.177 4.570 0.338 0.000 0.319 95 c C -1.677 172.753 174.090 0.567 0.000 1.208 95 c CA -0.669 55.948 56.329 0.481 0.000 1.619 95 c CB 3.318 46.187 42.510 0.599 0.000 2.230 95 c HN 0.433 8.838 8.230 0.291 0.000 0.492 96 S N 1.616 117.627 115.700 0.517 0.000 2.671 96 S HA 0.893 5.730 4.470 0.418 -0.117 0.299 96 S C -1.266 173.759 174.600 0.709 0.000 1.116 96 S CA -1.525 56.974 58.200 0.499 0.000 0.912 96 S CB 2.097 65.455 63.200 0.263 0.000 1.130 96 S HN 0.254 8.809 8.310 0.409 0.000 0.501 97 H N 0.282 119.667 119.070 0.526 0.000 3.139 97 H HA 0.164 4.906 4.556 0.310 0.000 0.325 97 H C -2.514 173.102 175.328 0.480 0.000 1.146 97 H CA 0.310 56.645 56.048 0.478 0.000 1.351 97 H CB 3.778 33.889 29.762 0.581 0.000 2.005 97 H HN 0.682 9.286 8.280 0.540 0.000 0.517 98 N N 4.199 122.754 118.700 -0.243 0.000 2.415 98 N HA 0.002 4.721 4.740 -0.035 0.000 0.250 98 N C -1.453 173.885 175.510 -0.287 0.000 1.127 98 N CA -0.176 52.747 53.050 -0.211 0.000 0.945 98 N CB -0.957 37.390 38.487 -0.233 0.000 1.196 98 N HN 0.170 8.401 8.380 -0.248 0.000 0.499 99 F N 1.936 121.767 119.950 -0.198 0.000 2.466 99 F HA -0.043 4.538 4.527 0.090 0.000 0.363 99 F C -0.314 175.559 175.800 0.122 0.000 1.109 99 F CA -0.297 57.753 58.000 0.082 0.000 1.161 99 F CB 0.073 39.339 39.000 0.444 0.000 1.117 99 F HN -0.298 8.220 8.300 0.518 0.093 0.539 100 W N 5.991 127.401 121.300 0.183 0.000 2.085 100 W HA 0.083 4.817 4.660 0.122 0.000 0.392 100 W C -0.601 176.032 176.519 0.189 0.000 0.862 100 W CA -1.184 56.248 57.345 0.144 0.000 1.542 100 W CB -0.205 29.310 29.460 0.092 0.000 1.672 100 W HN 0.630 9.038 8.180 0.380 0.000 0.309 101 L N 5.431 127.061 121.223 0.678 0.000 1.973 101 L HA -0.410 4.194 4.340 0.440 0.000 0.208 101 L C 2.028 179.070 176.870 0.287 0.000 1.073 101 L CA 3.714 58.839 54.840 0.475 0.000 0.746 101 L CB -0.449 41.891 42.059 0.468 0.000 0.891 101 L HN -0.202 8.432 8.230 0.672 0.000 0.433 102 A N -0.731 122.237 122.820 0.247 0.000 2.054 102 A HA -0.315 3.924 4.320 -0.135 0.000 0.223 102 A C 0.871 178.108 177.584 -0.578 0.000 1.169 102 A CA 2.975 54.921 52.037 -0.152 0.000 0.655 102 A CB -0.482 18.428 19.000 -0.150 0.000 0.812 102 A HN -0.037 8.393 8.150 0.466 0.000 0.462 103 I N -7.591 112.681 120.570 -0.496 0.000 3.939 103 I HA 0.112 3.866 4.170 -0.692 0.000 0.313 103 I C 0.107 176.267 176.117 0.072 0.000 1.274 103 I CA 0.493 61.508 61.300 -0.474 0.000 1.301 103 I CB 0.988 38.445 38.000 -0.905 0.000 1.105 103 I HN -0.549 7.404 8.210 -0.196 0.139 0.427 104 D N -0.228 120.275 120.400 0.172 0.000 2.566 104 D HA -0.038 4.733 4.640 0.218 0.000 0.253 104 D C 0.121 176.595 176.300 0.290 0.000 0.992 104 D CA 0.792 54.940 54.000 0.247 0.000 0.940 104 D CB 2.152 43.113 40.800 0.269 0.000 1.095 104 D HN -0.020 8.239 8.370 0.187 0.223 0.480 105 M N -1.569 118.216 119.600 0.309 0.000 3.953 105 M HA -0.380 4.293 4.480 0.321 0.000 0.157 105 M C -2.127 174.400 176.300 0.378 0.000 1.520 105 M CA 0.440 55.963 55.300 0.372 0.000 1.069 105 M CB -0.788 32.104 32.600 0.487 0.000 1.340 105 M HN -0.325 8.038 8.290 0.300 0.107 0.285 106 S N 2.732 118.574 115.700 0.236 0.000 2.415 106 S HA 0.125 4.739 4.470 0.240 0.000 0.313 106 S C -1.437 173.236 174.600 0.121 0.000 1.067 106 S CA -0.265 58.047 58.200 0.186 0.000 1.099 106 S CB 0.345 63.605 63.200 0.099 0.000 0.991 106 S HN -0.282 8.133 8.310 0.175 0.000 0.491 107 F N 3.371 123.405 119.950 0.139 0.000 2.432 107 F HA 0.289 5.097 4.527 0.117 -0.211 0.329 107 F C 0.445 176.290 175.800 0.074 0.000 1.076 107 F CA -0.004 58.075 58.000 0.131 0.000 1.018 107 F CB 3.494 42.620 39.000 0.211 0.000 1.201 107 F HN -0.136 8.462 8.300 0.498 0.000 0.489 108 E N 1.549 121.872 120.200 0.205 0.000 1.790 108 E HA 0.114 4.561 4.350 0.162 0.000 0.239 108 E C -1.856 174.797 176.600 0.088 0.000 1.072 108 E CA 1.045 57.523 56.400 0.130 0.000 1.530 108 E CB -0.368 29.374 29.700 0.069 0.000 4.031 108 E HN -0.032 8.439 8.360 0.184 0.000 0.911 109 P HA -0.095 4.310 4.420 -0.026 0.000 0.217 109 P C -1.847 175.472 177.300 0.031 0.000 1.158 109 P CA 1.432 64.527 63.100 -0.008 0.000 0.887 109 P CB -1.485 30.177 31.700 -0.063 0.000 0.792 110 P HA -0.216 4.246 4.420 0.069 0.000 0.272 110 P C -1.343 175.992 177.300 0.058 0.000 1.210 110 P CA 0.544 63.680 63.100 0.060 0.000 0.789 110 P CB 0.543 32.241 31.700 -0.004 0.000 0.849 111 E N 0.561 120.791 120.200 0.049 0.000 2.242 111 E HA 0.149 4.507 4.350 0.014 0.000 0.275 111 E C -1.605 175.072 176.600 0.128 0.000 1.002 111 E CA -0.495 55.932 56.400 0.047 0.000 0.841 111 E CB 2.304 32.020 29.700 0.028 0.000 1.109 111 E HN -0.241 8.147 8.360 0.047 0.000 0.394 112 F N -0.506 119.421 119.950 -0.039 0.000 2.669 112 F HA 0.768 5.454 4.527 -0.018 -0.170 0.315 112 F C -2.734 173.061 175.800 -0.009 0.000 1.109 112 F CA -1.324 56.655 58.000 -0.036 0.000 1.028 112 F CB 2.680 41.630 39.000 -0.085 0.000 1.287 112 F HN 0.031 8.252 8.300 -0.132 0.000 0.452 113 E N 2.655 122.920 120.200 0.108 0.000 2.456 113 E HA 0.330 4.578 4.350 -0.171 0.000 0.278 113 E C -3.059 173.667 176.600 0.209 0.000 1.034 113 E CA -2.056 54.351 56.400 0.012 0.000 0.846 113 E CB 4.277 33.946 29.700 -0.051 0.000 1.460 113 E HN 0.136 8.657 8.360 0.268 0.000 0.463 114 I N -5.224 115.445 120.570 0.164 0.000 2.680 114 I HA 0.798 5.268 4.170 0.238 -0.156 0.291 114 I C -1.530 174.699 176.117 0.186 0.000 1.244 114 I CA -1.350 60.089 61.300 0.231 0.000 1.042 114 I CB 3.407 41.614 38.000 0.344 0.000 1.277 114 I HN -0.089 8.172 8.210 0.085 0.000 0.423 115 V N 3.602 123.649 119.914 0.220 0.000 2.398 115 V HA 0.281 4.467 4.120 0.111 0.000 0.286 115 V C -0.686 175.587 176.094 0.300 0.000 1.026 115 V CA -1.886 60.530 62.300 0.193 0.000 0.868 115 V CB 2.189 34.125 31.823 0.188 0.000 0.982 115 V HN 0.968 9.200 8.190 0.245 0.104 0.443 116 G N 4.079 113.015 108.800 0.227 0.000 2.368 116 G HA2 0.405 4.720 3.960 0.461 0.000 0.320 116 G HA3 0.405 4.569 3.960 0.340 0.000 0.320 116 G C -1.402 173.578 174.900 0.133 0.000 1.158 116 G CA -1.454 43.840 45.100 0.323 0.000 0.912 116 G HN 0.014 8.360 8.290 0.093 0.000 0.456 117 F N 5.717 125.554 119.950 -0.189 0.000 2.371 117 F HA 0.106 4.470 4.527 -0.272 0.000 0.329 117 F C 0.513 176.135 175.800 -0.295 0.000 1.107 117 F CA -0.523 57.211 58.000 -0.444 0.000 1.137 117 F CB 1.524 39.705 39.000 -1.365 0.000 1.214 117 F HN 0.560 8.912 8.300 0.282 0.117 0.536 118 T N 0.904 115.404 114.554 -0.090 0.000 2.755 118 T HA -0.418 4.110 4.350 -0.036 -0.200 0.266 118 T C 1.039 175.767 174.700 0.047 0.000 1.041 118 T CA 4.191 66.276 62.100 -0.025 0.000 1.147 118 T CB 0.264 69.112 68.868 -0.033 0.000 0.847 118 T HN 0.276 8.420 8.240 -0.160 0.000 0.478 119 N N -5.739 113.027 118.700 0.110 0.000 2.297 119 N HA 0.047 4.867 4.740 0.134 0.000 0.208 119 N C -1.406 174.263 175.510 0.264 0.000 1.176 119 N CA 0.559 53.731 53.050 0.204 0.000 0.882 119 N CB 1.946 40.586 38.487 0.254 0.000 1.134 119 N HN -0.065 8.322 8.380 0.063 0.031 0.489 120 H N -5.550 113.603 119.070 0.137 0.000 2.896 120 H HA 0.535 5.099 4.556 0.013 0.000 0.318 120 H C -1.212 174.194 175.328 0.131 0.000 1.409 120 H CA -2.272 53.813 56.048 0.062 0.000 1.328 120 H CB 2.479 32.207 29.762 -0.055 0.000 1.940 120 H HN -0.661 7.418 8.280 -0.190 0.087 0.665 121 I N -3.234 117.410 120.570 0.124 0.000 2.689 121 I HA 0.241 4.567 4.170 0.260 0.000 0.299 121 I C -1.352 174.846 176.117 0.134 0.000 1.059 121 I CA -1.205 60.149 61.300 0.090 0.000 1.055 121 I CB 3.834 41.659 38.000 -0.293 0.000 1.243 121 I HN 0.208 8.408 8.210 0.122 0.083 0.425 122 N N 5.316 124.153 118.700 0.229 0.000 2.623 122 N HA 0.356 5.300 4.740 0.141 -0.119 0.256 122 N C -1.695 173.957 175.510 0.237 0.000 1.045 122 N CA -0.620 52.553 53.050 0.205 0.000 0.863 122 N CB 2.726 41.356 38.487 0.237 0.000 1.182 122 N HN 0.766 9.244 8.380 0.318 0.093 0.523 123 V N 5.409 125.471 119.914 0.246 0.000 2.364 123 V HA 0.171 4.435 4.120 0.239 0.000 0.272 123 V C -1.783 174.453 176.094 0.238 0.000 1.036 123 V CA -0.346 62.093 62.300 0.232 0.000 0.880 123 V CB 0.688 32.600 31.823 0.149 0.000 0.991 123 V HN 1.190 9.435 8.190 0.268 0.106 0.460 124 M N 9.201 128.937 119.600 0.226 0.000 2.043 124 M HA 0.685 5.604 4.480 0.279 -0.272 0.322 124 M C -1.917 174.519 176.300 0.226 0.000 0.962 124 M CA -1.525 53.916 55.300 0.234 0.000 0.927 124 M CB 2.724 35.441 32.600 0.195 0.000 1.466 124 M HN 0.072 8.500 8.290 0.230 0.000 0.412 125 V N 8.086 128.136 119.914 0.226 0.000 2.348 125 V HA 0.084 4.285 4.120 0.136 0.000 0.270 125 V C -1.132 175.078 176.094 0.194 0.000 1.037 125 V CA -0.610 61.758 62.300 0.114 0.000 0.872 125 V CB 0.685 32.410 31.823 -0.163 0.000 1.002 125 V HN 0.207 8.503 8.190 0.327 0.090 0.464 126 K N 7.865 128.339 120.400 0.124 0.000 2.150 126 K HA 0.294 4.941 4.320 0.223 -0.193 0.261 126 K C -0.862 175.822 176.600 0.139 0.000 1.127 126 K CA -1.095 55.285 56.287 0.154 0.000 0.989 126 K CB -1.276 31.297 32.500 0.120 0.000 1.475 126 K HN 0.778 9.006 8.250 0.125 0.097 0.391 127 F N 4.464 124.567 119.950 0.255 0.000 2.371 127 F HA 0.215 4.930 4.527 0.314 0.000 0.329 127 F C -2.273 173.692 175.800 0.275 0.000 1.107 127 F CA -1.654 56.524 58.000 0.296 0.000 1.137 127 F CB 0.726 39.925 39.000 0.332 0.000 1.214 127 F HN 0.539 9.144 8.300 0.508 0.000 0.536 128 P HA -0.100 4.488 4.420 0.280 0.000 0.269 128 P C -1.285 176.243 177.300 0.380 0.000 1.211 128 P CA 0.145 63.492 63.100 0.413 0.000 0.781 128 P CB 0.488 32.467 31.700 0.465 0.000 0.877 129 S N -0.368 115.491 115.700 0.265 0.000 2.498 129 S HA 0.024 4.736 4.470 0.180 -0.133 0.314 129 S C -0.292 174.433 174.600 0.208 0.000 1.141 129 S CA 0.015 58.334 58.200 0.197 0.000 1.087 129 S CB -0.387 62.895 63.200 0.137 0.000 1.178 129 S HN 0.153 8.598 8.310 0.224 0.000 0.533 130 I N 3.970 124.644 120.570 0.173 0.000 2.686 130 I HA 0.185 4.438 4.170 0.138 0.000 0.295 130 I C -1.982 174.152 176.117 0.028 0.000 1.114 130 I CA -1.269 60.098 61.300 0.111 0.000 1.038 130 I CB 3.875 41.892 38.000 0.028 0.000 1.238 130 I HN -0.515 7.788 8.210 0.154 0.000 0.420 131 V N 8.278 128.203 119.914 0.019 0.000 2.338 131 V HA 0.082 4.196 4.120 -0.010 0.000 0.255 131 V C 0.498 176.575 176.094 -0.029 0.000 1.082 131 V CA -0.375 61.923 62.300 -0.004 0.000 0.951 131 V CB -0.323 31.506 31.823 0.010 0.000 1.102 131 V HN 0.413 8.628 8.190 0.041 0.000 0.489 132 E N 8.618 128.785 120.200 -0.056 0.000 2.279 132 E HA -0.512 3.784 4.350 -0.090 0.000 0.205 132 E C 1.367 177.939 176.600 -0.046 0.000 1.028 132 E CA 3.055 59.410 56.400 -0.074 0.000 0.830 132 E CB -0.862 28.779 29.700 -0.099 0.000 0.736 132 E HN 0.520 8.844 8.360 -0.060 0.000 0.478 133 E N -0.778 119.404 120.200 -0.030 0.000 2.396 133 E HA -0.203 4.135 4.350 -0.019 0.000 0.200 133 E C 0.882 177.480 176.600 -0.003 0.000 1.023 133 E CA 1.913 58.303 56.400 -0.016 0.000 0.857 133 E CB -0.520 29.174 29.700 -0.010 0.000 0.775 133 E HN 0.396 8.688 8.360 -0.031 0.049 0.525 134 E N -3.993 116.206 120.200 -0.001 0.000 3.085 134 E HA 0.156 4.519 4.350 0.021 0.000 0.179 134 E C -0.786 175.823 176.600 0.015 0.000 0.951 134 E CA -0.704 55.705 56.400 0.016 0.000 1.326 134 E CB 1.380 31.096 29.700 0.027 0.000 1.043 134 E HN 0.008 8.151 8.360 -0.013 0.210 0.457 135 L N -2.276 118.944 121.223 -0.005 0.000 2.472 135 L HA 0.177 4.478 4.340 -0.064 0.000 0.260 135 L C 0.186 177.098 176.870 0.069 0.000 1.209 135 L CA 0.660 55.496 54.840 -0.007 0.000 0.817 135 L CB 0.734 42.777 42.059 -0.025 0.000 1.106 135 L HN -0.308 7.803 8.230 -0.015 0.110 0.479 136 Q N 0.425 120.301 119.800 0.127 0.000 2.396 136 Q HA 0.037 4.467 4.340 0.150 0.000 0.220 136 Q C -0.945 175.227 176.000 0.286 0.000 0.900 136 Q CA 0.552 56.463 55.803 0.180 0.000 0.925 136 Q CB 0.779 29.615 28.738 0.162 0.000 1.065 136 Q HN 0.509 8.831 8.270 0.087 0.000 0.535 137 F N -3.217 116.728 119.950 -0.008 0.000 2.467 137 F HA 0.429 4.964 4.527 0.013 0.000 0.336 137 F C -1.168 174.602 175.800 -0.051 0.000 1.123 137 F CA -3.639 54.364 58.000 0.005 0.000 0.964 137 F CB 0.910 39.963 39.000 0.089 0.000 1.136 137 F HN -0.669 8.102 8.300 0.786 0.000 0.447 138 D N 1.978 122.310 120.400 -0.114 0.000 2.363 138 D HA -0.114 4.369 4.640 -0.262 0.000 0.220 138 D C 0.542 176.621 176.300 -0.368 0.000 0.994 138 D CA 0.350 54.211 54.000 -0.231 0.000 0.890 138 D CB 0.624 41.365 40.800 -0.098 0.000 0.906 138 D HN 0.449 8.811 8.370 -0.013 0.000 0.530 139 L N -1.889 119.082 121.223 -0.421 0.000 2.714 139 L HA -0.350 3.934 4.340 -0.095 0.000 0.301 139 L C -0.041 176.563 176.870 -0.443 0.000 1.248 139 L CA 1.495 56.132 54.840 -0.338 0.000 0.885 139 L CB 0.316 42.252 42.059 -0.206 0.000 1.143 139 L HN -0.453 7.522 8.230 -0.292 0.079 0.500 140 S N 2.839 118.407 115.700 -0.219 0.000 2.745 140 S HA 0.248 4.564 4.470 -0.257 0.000 0.292 140 S C -1.543 172.941 174.600 -0.194 0.000 1.133 140 S CA -0.615 57.462 58.200 -0.204 0.000 0.998 140 S CB 1.949 65.078 63.200 -0.118 0.000 1.087 140 S HN -0.314 7.939 8.310 -0.094 0.000 0.551 141 L N 1.332 122.446 121.223 -0.180 0.000 2.329 141 L HA 0.297 4.527 4.340 -0.182 0.000 0.279 141 L C -2.196 174.477 176.870 -0.328 0.000 1.014 141 L CA -0.577 54.129 54.840 -0.223 0.000 0.814 141 L CB 3.325 45.237 42.059 -0.245 0.000 1.257 141 L HN 0.425 8.573 8.230 -0.137 0.000 0.424 142 V N 7.775 127.401 119.914 -0.481 0.000 2.326 142 V HA 0.424 4.407 4.120 -0.471 -0.146 0.281 142 V C -1.427 174.236 176.094 -0.718 0.000 1.015 142 V CA -1.288 60.607 62.300 -0.674 0.000 0.823 142 V CB 1.268 32.378 31.823 -1.187 0.000 1.009 142 V HN 0.974 8.790 8.190 -0.460 0.097 0.436 143 I N 6.503 126.740 120.570 -0.556 0.000 2.294 143 I HA 0.219 4.202 4.170 -0.549 -0.143 0.295 143 I C 0.135 176.035 176.117 -0.361 0.000 1.098 143 I CA -3.116 57.866 61.300 -0.529 0.000 1.277 143 I CB -2.416 35.122 38.000 -0.770 0.000 1.434 143 I HN 0.401 8.235 8.210 -0.467 0.096 0.498 144 E N 9.172 129.167 120.200 -0.342 0.000 2.313 144 E HA 0.060 4.367 4.350 -0.286 -0.129 0.276 144 E C -1.309 175.226 176.600 -0.107 0.000 1.031 144 E CA -0.156 56.114 56.400 -0.217 0.000 0.857 144 E CB 1.792 31.437 29.700 -0.091 0.000 1.040 144 E HN -0.136 7.990 8.360 -0.390 0.000 0.408 145 E N 4.410 124.551 120.200 -0.099 0.000 2.185 145 E HA 0.275 4.657 4.350 0.054 0.000 0.261 145 E C -1.907 174.712 176.600 0.032 0.000 0.879 145 E CA -1.587 54.814 56.400 0.001 0.000 0.756 145 E CB 2.328 32.046 29.700 0.030 0.000 1.152 145 E HN 0.454 8.547 8.360 -0.195 0.150 0.416 146 Q N 6.963 126.829 119.800 0.111 0.000 2.842 146 Q HA 0.384 4.915 4.340 0.064 -0.153 0.323 146 Q C -0.573 175.527 176.000 0.167 0.000 1.111 146 Q CA -1.587 54.279 55.803 0.105 0.000 1.047 146 Q CB 0.300 29.089 28.738 0.084 0.000 1.280 146 Q HN -0.099 8.178 8.270 0.168 0.093 0.475 147 S N 1.972 117.781 115.700 0.181 0.000 2.513 147 S HA 0.131 4.962 4.470 0.309 -0.176 0.276 147 S C 0.441 175.120 174.600 0.131 0.000 1.254 147 S CA -0.801 57.539 58.200 0.233 0.000 1.053 147 S CB 1.621 64.971 63.200 0.250 0.000 0.958 147 S HN 0.585 9.206 8.310 0.128 -0.234 0.491 148 E N 8.060 128.327 120.200 0.112 0.000 2.202 148 E HA -0.466 3.914 4.350 0.050 0.000 0.214 148 E C -0.031 176.599 176.600 0.050 0.000 1.303 148 E CA 1.387 57.827 56.400 0.067 0.000 0.714 148 E CB -1.467 28.273 29.700 0.066 0.000 1.130 148 E HN 0.698 9.001 8.360 0.126 0.133 0.356 149 G N -4.678 104.151 108.800 0.047 0.000 2.195 149 G HA2 -0.446 3.532 3.960 0.029 0.000 0.246 149 G HA3 -0.446 3.531 3.960 0.027 0.000 0.246 149 G C -0.853 174.066 174.900 0.032 0.000 0.984 149 G CA 0.067 45.187 45.100 0.033 0.000 0.633 149 G HN 0.434 8.750 8.290 0.054 0.007 0.525 150 I N 2.324 122.919 120.570 0.041 0.000 2.321 150 I HA 0.159 4.341 4.170 0.020 0.000 0.291 150 I C -1.006 175.127 176.117 0.027 0.000 0.998 150 I CA -0.429 60.889 61.300 0.030 0.000 1.227 150 I CB 0.904 38.923 38.000 0.032 0.000 1.368 150 I HN 0.212 8.241 8.210 0.056 0.215 0.466 151 V N 7.577 127.496 119.914 0.008 0.000 2.612 151 V HA 0.285 4.550 4.120 0.009 -0.140 0.301 151 V C -0.169 175.901 176.094 -0.041 0.000 1.046 151 V CA -1.746 60.552 62.300 -0.004 0.000 0.946 151 V CB 1.216 33.038 31.823 -0.002 0.000 1.003 151 V HN 0.264 8.456 8.190 0.004 0.000 0.459 152 K N 4.062 124.413 120.400 -0.082 0.000 2.578 152 K HA 0.247 4.482 4.320 -0.140 0.000 0.287 152 K C -2.379 174.066 176.600 -0.259 0.000 1.010 152 K CA -1.459 54.719 56.287 -0.181 0.000 0.889 152 K CB 4.529 36.880 32.500 -0.248 0.000 1.514 152 K HN 0.015 8.163 8.250 -0.064 0.064 0.424 153 K N 0.078 120.267 120.400 -0.352 0.000 2.471 153 K HA 0.433 4.545 4.320 -0.347 0.000 0.252 153 K C -1.379 174.935 176.600 -0.476 0.000 0.938 153 K CA -0.899 55.181 56.287 -0.345 0.000 0.796 153 K CB 2.307 34.734 32.500 -0.121 0.000 1.161 153 K HN 0.235 8.281 8.250 -0.340 0.000 0.425 154 H N 3.069 121.976 119.070 -0.273 0.000 2.615 154 H HA 0.233 4.705 4.556 -0.141 0.000 0.346 154 H C -1.048 174.109 175.328 -0.286 0.000 1.200 154 H CA -0.553 55.340 56.048 -0.258 0.000 1.264 154 H CB 4.121 33.633 29.762 -0.418 0.000 1.699 154 H HN 0.553 8.441 8.280 -0.407 0.147 0.567 155 K N -2.560 117.825 120.400 -0.025 0.000 3.098 155 K HA 0.620 5.137 4.320 -0.169 -0.297 0.204 155 K C -2.714 173.900 176.600 0.022 0.000 1.210 155 K CA -2.553 53.688 56.287 -0.077 0.000 0.899 155 K CB -0.198 32.253 32.500 -0.082 0.000 1.176 155 K HN 0.084 8.392 8.250 0.096 0.000 0.585 156 P HA -0.046 4.493 4.420 0.199 0.000 0.269 156 P C -0.971 176.440 177.300 0.185 0.000 1.215 156 P CA -0.718 62.519 63.100 0.228 0.000 0.780 156 P CB 0.756 32.748 31.700 0.487 0.000 0.898 157 E N 1.413 121.682 120.200 0.115 0.000 2.491 157 E HA -0.198 4.161 4.350 0.014 0.000 0.250 157 E C -0.344 176.274 176.600 0.029 0.000 1.061 157 E CA 1.096 57.517 56.400 0.037 0.000 0.942 157 E CB -0.535 29.160 29.700 -0.008 0.000 0.957 157 E HN 0.180 8.601 8.360 0.102 0.000 0.480 158 I N 3.261 123.831 120.570 0.000 0.000 3.749 158 I HA -0.067 4.095 4.170 -0.013 0.000 0.314 158 I C 0.401 176.420 176.117 -0.162 0.000 1.267 158 I CA -0.616 60.651 61.300 -0.056 0.000 1.169 158 I CB -0.421 37.505 38.000 -0.122 0.000 1.009 158 I HN 0.138 8.334 8.210 -0.024 0.000 0.444 159 K N 2.404 122.726 120.400 -0.130 0.000 2.034 159 K HA -0.206 4.086 4.320 -0.139 -0.056 0.225 159 K C 0.204 176.723 176.600 -0.136 0.000 1.190 159 K CA 1.048 57.259 56.287 -0.126 0.000 1.152 159 K CB -2.046 30.399 32.500 -0.091 0.000 1.300 159 K HN -0.124 7.974 8.250 -0.097 0.094 0.268 160 G N 3.631 112.335 108.800 -0.160 0.000 2.144 160 G HA2 -0.345 3.539 3.960 -0.127 0.000 0.218 160 G HA3 -0.345 3.639 3.960 -0.125 -0.098 0.218 160 G C -0.571 174.205 174.900 -0.207 0.000 0.988 160 G CA -0.002 45.009 45.100 -0.149 0.000 0.659 160 G HN 0.579 8.727 8.290 -0.180 0.034 0.522 161 N N -0.208 118.315 118.700 -0.295 0.000 2.368 161 N HA 0.001 4.418 4.740 -0.538 0.000 0.178 161 N C 0.417 175.705 175.510 -0.371 0.000 1.076 161 N CA 0.822 53.535 53.050 -0.561 0.000 0.889 161 N CB 1.175 39.080 38.487 -0.970 0.000 1.040 161 N HN -0.170 7.875 8.380 -0.256 0.181 0.463 162 M N 0.187 119.650 119.600 -0.228 0.000 3.376 162 M HA -0.027 4.386 4.480 -0.112 0.000 0.218 162 M C -1.334 174.956 176.300 -0.017 0.000 1.295 162 M CA 0.271 55.410 55.300 -0.267 0.000 1.386 162 M CB -0.941 31.238 32.600 -0.702 0.000 1.205 162 M HN -0.753 7.380 8.290 -0.260 0.000 0.496 163 S N -2.247 113.492 115.700 0.064 0.000 2.902 163 S HA 0.352 5.143 4.470 0.154 -0.229 0.250 163 S C -0.157 174.538 174.600 0.157 0.000 1.046 163 S CA -0.401 57.863 58.200 0.107 0.000 1.069 163 S CB 1.699 64.913 63.200 0.023 0.000 0.967 163 S HN -0.506 7.720 8.310 0.022 0.097 0.530 164 G N 1.563 110.511 108.800 0.247 0.000 2.350 164 G HA2 -0.216 3.961 3.960 0.222 0.000 0.085 164 G HA3 -0.216 3.834 3.960 0.150 0.000 0.085 164 G C -2.859 172.189 174.900 0.248 0.000 1.159 164 G CA 0.381 45.611 45.100 0.215 0.000 1.146 164 G HN -0.574 7.929 8.290 0.354 0.000 0.449 165 N N 3.229 122.038 118.700 0.181 0.000 2.868 165 N HA -0.017 4.860 4.740 0.228 0.000 0.252 165 N C -0.109 175.542 175.510 0.234 0.000 1.130 165 N CA -1.111 52.057 53.050 0.198 0.000 1.026 165 N CB -1.037 37.534 38.487 0.140 0.000 1.335 165 N HN 0.002 8.463 8.380 0.134 0.000 0.516 166 F N 6.124 126.182 119.950 0.179 0.000 2.604 166 F HA -0.278 4.478 4.527 0.150 -0.139 0.390 166 F C -0.189 175.692 175.800 0.135 0.000 1.053 166 F CA 1.845 59.948 58.000 0.172 0.000 1.256 166 F CB 0.803 39.945 39.000 0.237 0.000 0.996 166 F HN 0.642 9.170 8.300 0.494 0.068 0.564 167 T N 8.794 123.535 114.554 0.311 0.000 2.893 167 T HA 0.121 4.630 4.350 0.265 0.000 0.324 167 T C -1.671 173.216 174.700 0.310 0.000 1.082 167 T CA -0.812 61.438 62.100 0.250 0.000 0.983 167 T CB -0.127 68.792 68.868 0.084 0.000 1.005 167 T HN 0.018 8.392 8.240 0.016 -0.125 0.475 168 Y N 7.480 127.903 120.300 0.205 0.000 2.485 168 Y HA 0.273 4.877 4.550 0.089 0.000 0.345 168 Y C -2.915 172.989 175.900 0.007 0.000 0.998 168 Y CA -1.570 56.591 58.100 0.102 0.000 1.059 168 Y CB 4.023 42.526 38.460 0.072 0.000 1.234 168 Y HN 1.025 9.438 8.280 0.398 0.105 0.461 169 I N 4.172 124.438 120.570 -0.506 0.000 2.439 169 I HA 0.254 4.591 4.170 0.005 -0.164 0.285 169 I C -1.321 174.599 176.117 -0.328 0.000 1.021 169 I CA -2.553 58.596 61.300 -0.252 0.000 1.091 169 I CB 2.018 39.871 38.000 -0.245 0.000 1.242 169 I HN 0.175 7.645 8.210 -1.234 0.000 0.439 170 I N 6.141 126.723 120.570 0.021 0.000 2.281 170 I HA 0.032 4.197 4.170 -0.008 0.000 0.293 170 I C -1.050 175.038 176.117 -0.049 0.000 1.085 170 I CA -0.371 60.936 61.300 0.013 0.000 1.257 170 I CB -0.423 37.570 38.000 -0.012 0.000 1.430 170 I HN 0.382 8.548 8.210 0.086 0.095 0.489 171 D N 7.245 127.608 120.400 -0.061 0.000 2.627 171 D HA 0.040 4.707 4.640 0.045 0.000 0.259 171 D C -0.339 175.958 176.300 -0.006 0.000 1.164 171 D CA -2.368 51.621 54.000 -0.019 0.000 1.087 171 D CB 2.135 42.885 40.800 -0.082 0.000 1.217 171 D HN -0.391 7.913 8.370 -0.109 0.000 0.630 172 K N -2.506 117.895 120.400 0.002 0.000 3.161 172 K HA -0.352 3.972 4.320 0.007 0.000 0.270 172 K C -1.705 174.913 176.600 0.030 0.000 1.115 172 K CA 0.865 57.159 56.287 0.010 0.000 0.789 172 K CB -1.133 31.369 32.500 0.004 0.000 1.256 172 K HN 0.249 8.498 8.250 -0.002 0.000 0.492 173 L N -2.796 118.456 121.223 0.047 0.000 2.388 173 L HA 0.349 4.717 4.340 0.048 0.000 0.264 173 L C -0.738 176.172 176.870 0.067 0.000 0.998 173 L CA -1.802 53.072 54.840 0.056 0.000 0.817 173 L CB 3.046 45.140 42.059 0.058 0.000 1.338 173 L HN -0.747 7.519 8.230 0.060 0.000 0.414 174 I N -2.802 117.804 120.570 0.060 0.000 2.662 174 I HA 0.196 4.398 4.170 0.054 0.000 0.291 174 I C -1.329 174.825 176.117 0.062 0.000 1.046 174 I CA -3.669 57.664 61.300 0.056 0.000 1.361 174 I CB -1.116 36.910 38.000 0.044 0.000 1.429 174 I HN -0.003 8.241 8.210 0.056 0.000 0.558 175 P HA -0.142 4.590 4.420 0.048 -0.283 0.269 175 P C -0.911 176.413 177.300 0.040 0.000 1.205 175 P CA 0.120 63.244 63.100 0.040 0.000 0.780 175 P CB 0.647 32.355 31.700 0.013 0.000 0.858 176 N N -0.203 118.518 118.700 0.034 0.000 2.573 176 N HA -0.418 4.331 4.740 0.016 0.000 0.275 176 N C -2.125 173.418 175.510 0.056 0.000 1.208 176 N CA 1.126 54.194 53.050 0.029 0.000 0.688 176 N CB -0.618 37.879 38.487 0.016 0.000 0.882 176 N HN 0.242 8.639 8.380 0.028 0.000 0.548 177 T N -0.028 114.580 114.554 0.089 0.000 3.133 177 T HA 0.265 4.683 4.350 0.113 0.000 0.368 177 T C -1.079 173.716 174.700 0.157 0.000 1.190 177 T CA -0.893 61.297 62.100 0.151 0.000 1.282 177 T CB 1.007 70.007 68.868 0.221 0.000 1.042 177 T HN -0.193 8.097 8.240 0.084 0.000 0.536 178 N N 3.883 122.605 118.700 0.037 0.000 2.399 178 N HA -0.062 4.521 4.740 -0.263 0.000 0.259 178 N C -1.094 174.400 175.510 -0.026 0.000 1.160 178 N CA -0.387 52.604 53.050 -0.098 0.000 0.946 178 N CB -0.403 38.037 38.487 -0.078 0.000 1.156 178 N HN 0.172 8.575 8.380 0.038 0.000 0.489 179 Y N -0.927 119.396 120.300 0.038 0.000 2.377 179 Y HA 0.732 5.617 4.550 0.037 -0.313 0.339 179 Y C -1.029 174.902 175.900 0.051 0.000 1.011 179 Y CA -3.651 54.476 58.100 0.045 0.000 1.093 179 Y CB 1.479 39.974 38.460 0.059 0.000 1.201 179 Y HN -0.263 7.389 8.280 -1.047 0.000 0.455 180 c N 3.255 121.967 118.600 0.187 0.000 2.200 180 c HA 0.169 4.988 4.570 0.119 -0.178 0.328 180 c C -0.115 174.088 174.090 0.188 0.000 1.148 180 c CA -0.562 55.854 56.329 0.146 0.000 1.624 180 c CB -2.075 40.489 42.510 0.091 0.000 2.167 180 c HN 0.440 8.650 8.230 0.186 0.131 0.484 181 V N 7.854 127.918 119.914 0.249 0.000 2.368 181 V HA 0.317 4.773 4.120 0.096 -0.278 0.266 181 V C -0.073 176.045 176.094 0.040 0.000 1.045 181 V CA -0.278 62.120 62.300 0.164 0.000 0.899 181 V CB 1.080 33.037 31.823 0.225 0.000 1.006 181 V HN 0.875 9.149 8.190 0.285 0.088 0.470 182 S N 7.373 123.018 115.700 -0.091 0.000 2.693 182 S HA 0.201 4.554 4.470 -0.194 0.000 0.276 182 S C -1.109 173.186 174.600 -0.508 0.000 1.192 182 S CA -1.063 57.009 58.200 -0.213 0.000 0.994 182 S CB 1.776 64.968 63.200 -0.014 0.000 1.012 182 S HN -0.177 8.097 8.310 -0.060 0.000 0.550 183 V N 2.407 121.976 119.914 -0.575 0.000 2.465 183 V HA 0.288 4.166 4.120 -0.600 -0.117 0.263 183 V C -1.080 174.862 176.094 -0.254 0.000 0.981 183 V CA -1.441 60.502 62.300 -0.595 0.000 0.838 183 V CB -0.325 30.954 31.823 -0.907 0.000 1.068 183 V HN -0.086 7.856 8.190 -0.414 0.000 0.458 184 Y N 2.925 123.098 120.300 -0.211 0.000 2.509 184 Y HA 0.365 4.956 4.550 -0.044 -0.068 0.341 184 Y C -2.258 173.588 175.900 -0.091 0.000 1.038 184 Y CA -2.798 55.243 58.100 -0.099 0.000 1.089 184 Y CB 2.877 41.293 38.460 -0.073 0.000 1.241 184 Y HN -0.201 7.789 8.280 -0.484 0.000 0.468 185 L N -0.929 120.435 121.223 0.234 0.000 2.416 185 L HA 0.502 4.941 4.340 -0.046 -0.127 0.262 185 L C 0.190 177.176 176.870 0.193 0.000 1.093 185 L CA -1.858 53.050 54.840 0.113 0.000 0.801 185 L CB 0.405 42.532 42.059 0.113 0.000 1.191 185 L HN 0.055 8.474 8.230 0.314 0.000 0.459 186 E N -3.182 117.046 120.200 0.047 0.000 2.442 186 E HA 0.329 4.551 4.350 -0.213 0.000 0.271 186 E C -1.678 174.871 176.600 -0.085 0.000 1.002 186 E CA -1.262 55.086 56.400 -0.087 0.000 0.864 186 E CB 3.607 33.282 29.700 -0.041 0.000 1.573 186 E HN -0.119 8.241 8.360 0.001 0.000 0.456 187 H N -4.638 114.423 119.070 -0.015 0.000 3.738 187 H HA 0.203 4.725 4.556 -0.057 0.000 0.340 187 H C -0.937 174.362 175.328 -0.048 0.000 1.325 187 H CA -0.304 55.715 56.048 -0.048 0.000 1.413 187 H CB -0.527 29.194 29.762 -0.067 0.000 2.689 187 H HN 0.380 8.407 8.280 -0.421 0.000 0.628 188 S N -0.782 114.901 115.700 -0.028 0.000 3.672 188 S HA -0.298 4.155 4.470 -0.027 0.000 0.319 188 S C -1.269 173.300 174.600 -0.052 0.000 1.151 188 S CA 1.798 59.986 58.200 -0.020 0.000 0.911 188 S CB -0.443 62.769 63.200 0.020 0.000 0.939 188 S HN 0.136 8.727 8.310 -0.048 -0.310 0.524 189 D N -0.757 119.553 120.400 -0.149 0.000 2.837 189 D HA 0.127 4.715 4.640 -0.087 0.000 0.220 189 D C -1.146 175.057 176.300 -0.162 0.000 1.236 189 D CA 0.125 54.031 54.000 -0.157 0.000 0.838 189 D CB 2.272 42.954 40.800 -0.197 0.000 1.647 189 D HN -0.502 7.732 8.370 -0.200 0.016 0.486 190 E N 2.445 122.581 120.200 -0.106 0.000 2.496 190 E HA 0.123 4.414 4.350 -0.097 0.000 0.202 190 E C -0.039 176.488 176.600 -0.122 0.000 1.021 190 E CA 0.202 56.543 56.400 -0.099 0.000 1.015 190 E CB -0.044 29.618 29.700 -0.063 0.000 1.102 190 E HN 0.334 8.645 8.360 -0.083 0.000 0.452 191 Q N -2.047 117.677 119.800 -0.125 0.000 2.280 191 Q HA 0.048 4.327 4.340 -0.102 0.000 0.244 191 Q C -0.051 175.884 176.000 -0.108 0.000 0.847 191 Q CA 0.511 56.254 55.803 -0.099 0.000 0.945 191 Q CB 0.682 29.390 28.738 -0.050 0.000 1.115 191 Q HN -0.050 8.046 8.270 -0.140 0.090 0.513 192 A N 1.803 124.536 122.820 -0.145 0.000 3.105 192 A HA 0.138 4.447 4.320 -0.018 0.000 0.272 192 A C -1.267 176.219 177.584 -0.163 0.000 1.466 192 A CA -0.925 51.057 52.037 -0.092 0.000 1.101 192 A CB -1.642 17.305 19.000 -0.087 0.000 1.065 192 A HN 0.102 8.134 8.150 -0.197 0.000 0.643 193 V N -1.725 117.993 119.914 -0.326 0.000 2.223 193 V HA 0.145 3.550 4.120 -1.192 0.000 0.249 193 V C -0.616 175.232 176.094 -0.410 0.000 1.233 193 V CA -0.963 60.885 62.300 -0.755 0.000 1.131 193 V CB -0.527 30.749 31.823 -0.912 0.000 1.298 193 V HN -0.689 7.260 8.190 -0.256 0.088 0.498 194 I N 6.928 127.424 120.570 -0.124 0.000 2.330 194 I HA -0.038 4.136 4.170 0.006 0.000 0.280 194 I C -1.143 175.038 176.117 0.106 0.000 1.069 194 I CA -1.721 59.609 61.300 0.050 0.000 1.873 194 I CB -3.176 34.934 38.000 0.184 0.000 1.476 194 I HN -0.146 8.016 8.210 -0.024 0.034 0.813 195 K N 4.741 125.138 120.400 -0.004 0.000 2.245 195 K HA -0.166 4.301 4.320 0.244 0.000 0.281 195 K C -0.543 176.103 176.600 0.076 0.000 1.079 195 K CA 0.131 56.474 56.287 0.092 0.000 1.000 195 K CB -0.933 31.578 32.500 0.017 0.000 1.038 195 K HN -0.171 7.912 8.250 -0.146 0.079 0.430 196 S N 6.924 122.679 115.700 0.092 0.000 2.600 196 S HA 0.150 4.683 4.470 0.104 0.000 0.265 196 S C -1.598 173.105 174.600 0.170 0.000 1.325 196 S CA -1.827 56.449 58.200 0.126 0.000 1.002 196 S CB -0.662 62.642 63.200 0.173 0.000 0.921 196 S HN -0.418 7.940 8.310 0.081 0.000 0.554 197 P HA -0.108 4.378 4.420 0.111 0.000 0.254 197 P C -1.145 176.337 177.300 0.302 0.000 1.186 197 P CA 0.361 63.558 63.100 0.162 0.000 0.868 197 P CB -0.755 30.997 31.700 0.087 0.000 0.856 198 L N 2.478 123.859 121.223 0.262 0.000 2.356 198 L HA -0.239 4.505 4.340 0.502 -0.103 0.241 198 L C 0.735 177.798 176.870 0.322 0.000 1.242 198 L CA 1.069 56.122 54.840 0.355 0.000 0.820 198 L CB 0.371 42.538 42.059 0.180 0.000 1.124 198 L HN -0.397 7.933 8.230 0.166 0.000 0.584 199 K N -0.181 120.412 120.400 0.322 0.000 2.559 199 K HA 0.207 4.547 4.320 0.033 0.000 0.249 199 K C -1.188 175.462 176.600 0.083 0.000 0.958 199 K CA -0.971 55.406 56.287 0.150 0.000 0.901 199 K CB 1.225 33.845 32.500 0.199 0.000 1.124 199 K HN -0.418 8.039 8.250 0.354 0.006 0.437 200 c N 6.238 124.834 118.600 -0.007 0.000 2.484 200 c HA 0.538 5.327 4.570 -0.066 -0.258 0.494 200 c C 0.014 173.983 174.090 -0.202 0.000 1.052 200 c CA -0.737 55.544 56.329 -0.080 0.000 1.307 200 c CB -2.130 40.352 42.510 -0.046 0.000 1.464 200 c HN 0.942 9.164 8.230 -0.014 0.000 0.564 201 T N 4.680 119.019 114.554 -0.359 0.000 2.743 201 T HA 0.064 4.261 4.350 -0.256 0.000 0.293 201 T C -1.393 172.879 174.700 -0.713 0.000 0.945 201 T CA 0.425 62.274 62.100 -0.419 0.000 1.030 201 T CB 1.001 69.717 68.868 -0.253 0.000 0.912 201 T HN -0.067 7.919 8.240 -0.345 0.048 0.483 202 L N 7.478 128.478 121.223 -0.371 0.000 2.439 202 L HA 0.240 4.551 4.340 -0.333 -0.171 0.259 202 L C -1.889 174.893 176.870 -0.148 0.000 1.129 202 L CA -1.227 53.456 54.840 -0.263 0.000 0.803 202 L CB 2.443 44.417 42.059 -0.141 0.000 1.161 202 L HN 0.221 8.301 8.230 -0.251 0.000 0.462 203 L N -4.756 116.444 121.223 -0.039 0.000 2.322 203 L HA 0.585 5.032 4.340 -0.037 -0.129 0.269 203 L C -1.714 175.134 176.870 -0.037 0.000 1.012 203 L CA -4.399 50.437 54.840 -0.005 0.000 0.815 203 L CB -0.527 41.584 42.059 0.087 0.000 1.295 203 L HN -0.289 7.934 8.230 -0.013 0.000 0.438 204 P HA -0.007 4.370 4.420 -0.072 0.000 0.250 204 P C -2.170 175.101 177.300 -0.049 0.000 1.161 204 P CA -1.306 61.751 63.100 -0.073 0.000 0.863 204 P CB -1.139 30.500 31.700 -0.101 0.000 0.827 205 P HA -0.081 4.464 4.420 -0.008 -0.130 0.269 205 P C -0.008 177.273 177.300 -0.031 0.000 1.252 205 P CA -0.225 62.862 63.100 -0.022 0.000 0.780 205 P CB 0.147 31.837 31.700 -0.018 0.000 0.829 206 G N 4.960 113.741 108.800 -0.031 0.000 2.604 206 G HA2 -0.350 3.560 3.960 -0.083 0.000 0.216 206 G HA3 -0.350 3.585 3.960 -0.042 0.000 0.216 206 G C -0.158 174.728 174.900 -0.025 0.000 1.265 206 G CA 0.805 45.877 45.100 -0.047 0.000 0.804 206 G HN 0.262 8.541 8.290 -0.017 0.000 0.579 207 Q N -1.503 118.295 119.800 -0.004 0.000 2.494 207 Q HA -0.407 3.941 4.340 0.013 0.000 0.272 207 Q C -0.182 175.831 176.000 0.022 0.000 1.145 207 Q CA 0.517 56.325 55.803 0.009 0.000 0.943 207 Q CB -0.608 28.133 28.738 0.005 0.000 1.338 207 Q HN 0.103 8.373 8.270 -0.000 0.000 0.492 208 E N -2.426 117.792 120.200 0.029 0.000 4.052 208 E HA -0.428 3.970 4.350 0.081 0.000 0.197 208 E C -0.123 176.532 176.600 0.091 0.000 1.231 208 E CA 2.086 58.525 56.400 0.065 0.000 2.254 208 E CB -0.920 28.817 29.700 0.061 0.000 1.844 208 E HN 0.365 8.716 8.360 0.018 0.019 0.340 209 S N -0.190 115.553 115.700 0.073 0.000 3.635 209 S HA -0.257 4.249 4.470 0.061 0.000 0.328 209 S C -0.859 173.822 174.600 0.136 0.000 1.135 209 S CA 1.145 59.396 58.200 0.085 0.000 0.942 209 S CB -0.821 62.419 63.200 0.067 0.000 0.930 209 S HN 0.234 8.542 8.310 0.054 0.034 0.512 210 E N -2.889 117.382 120.200 0.118 0.000 2.257 210 E HA -0.331 4.162 4.350 0.074 -0.098 0.217 210 E C -1.556 175.132 176.600 0.146 0.000 1.248 210 E CA 1.146 57.606 56.400 0.100 0.000 0.691 210 E CB -1.011 28.726 29.700 0.061 0.000 1.185 210 E HN -0.325 8.228 8.360 0.096 -0.136 0.377 211 F N 0.694 120.650 119.950 0.010 0.000 2.532 211 F HA 0.088 4.621 4.527 0.010 0.000 0.276 211 F C -0.708 175.099 175.800 0.012 0.000 0.911 211 F CA 1.161 59.168 58.000 0.012 0.000 1.196 211 F CB 1.157 40.166 39.000 0.014 0.000 1.087 211 F HN -0.296 8.151 8.300 0.243 0.000 0.775 212 S N 0.000 115.838 115.700 0.230 0.000 2.498 212 S HA 0.000 4.543 4.470 0.121 0.000 0.327 212 S CA 0.000 58.278 58.200 0.129 0.000 1.107 212 S CB 0.000 63.229 63.200 0.049 0.000 0.593 212 S HN 0.000 8.528 8.310 0.268 -0.057 0.517