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 2jql_1_A DATA FIRST_RESID 19 DATA SEQUENCE KRQQRSNKPS SEYTCLGHLV NLIPGKEQKV EITNRNVTTI GRSRSCDVIL DATA SEQUENCE SEPDISTFHA EFHLLQMDVD NFQRNLINVI DKSRNGTFIN GNRLVKKDYI DATA SEQUENCE LKNGDRIVFG KSCSFLFKYA SSSSTDIEND DEKVSSESRS Y 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 19 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 19 K C 0.000 176.599 176.600 -0.001 0.000 0.988 19 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 19 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 20 R N 0.879 121.378 120.500 -0.001 0.000 2.649 20 R HA 0.144 4.483 4.340 -0.002 0.000 0.270 20 R C -1.045 175.254 176.300 -0.002 0.000 1.105 20 R CA 0.157 56.256 56.100 -0.002 0.000 1.193 20 R CB 0.861 31.160 30.300 -0.002 0.000 1.120 20 R HN 0.377 8.646 8.270 -0.001 0.000 0.561 21 Q N -0.424 119.375 119.800 -0.002 0.000 2.088 21 Q HA 0.085 4.424 4.340 -0.002 0.000 0.270 21 Q C -1.649 174.350 176.000 -0.003 0.000 0.854 21 Q CA 0.018 55.819 55.803 -0.002 0.000 1.104 21 Q CB 0.898 29.635 28.738 -0.002 0.000 1.251 21 Q HN 0.198 8.466 8.270 -0.003 0.000 0.436 22 Q N -0.507 119.291 119.800 -0.003 0.000 2.281 22 Q HA 0.134 4.472 4.340 -0.004 0.000 0.263 22 Q C -1.184 174.814 176.000 -0.003 0.000 0.989 22 Q CA -0.050 55.751 55.803 -0.004 0.000 0.852 22 Q CB 1.619 30.354 28.738 -0.005 0.000 1.337 22 Q HN -0.139 8.129 8.270 -0.003 0.000 0.418 23 R N 2.491 122.989 120.500 -0.003 0.000 2.740 23 R HA 0.433 4.771 4.340 -0.003 0.000 0.273 23 R C -1.226 175.073 176.300 -0.003 0.000 0.998 23 R CA -0.095 56.003 56.100 -0.003 0.000 0.900 23 R CB 1.257 31.556 30.300 -0.001 0.000 1.223 23 R HN 0.399 8.667 8.270 -0.003 0.000 0.466 24 S N 0.982 116.681 115.700 -0.003 0.000 3.538 24 S HA -0.306 4.163 4.470 -0.002 0.000 0.640 24 S C -1.743 172.854 174.600 -0.006 0.000 2.388 24 S CA 0.142 58.341 58.200 -0.003 0.000 2.560 24 S CB -0.162 63.038 63.200 -0.001 0.000 0.328 24 S HN 0.196 8.505 8.310 -0.002 0.000 1.791 25 N N 0.734 119.430 118.700 -0.006 0.000 2.443 25 N HA 0.072 4.803 4.740 -0.015 0.000 0.269 25 N C -0.765 174.737 175.510 -0.013 0.000 0.985 25 N CA -0.095 52.947 53.050 -0.013 0.000 0.921 25 N CB 1.408 39.886 38.487 -0.016 0.000 1.195 25 N HN 0.246 8.624 8.380 -0.004 0.000 0.492 26 K N 3.696 124.087 120.400 -0.016 0.000 2.121 26 K HA 0.259 4.574 4.320 -0.009 0.000 0.203 26 K C -1.689 174.895 176.600 -0.026 0.000 1.041 26 K CA 0.314 56.592 56.287 -0.015 0.000 0.969 26 K CB -0.686 31.808 32.500 -0.011 0.000 0.799 26 K HN 0.299 8.539 8.250 -0.017 0.000 0.456 27 P HA -0.066 4.325 4.420 -0.049 0.000 0.269 27 P C -1.478 175.771 177.300 -0.084 0.000 1.217 27 P CA 0.319 63.387 63.100 -0.054 0.000 0.783 27 P CB 0.307 31.976 31.700 -0.052 0.000 0.898 28 S N -0.419 115.208 115.700 -0.122 0.000 2.652 28 S HA 0.144 4.476 4.470 -0.231 0.000 0.273 28 S C -1.894 172.530 174.600 -0.293 0.000 1.172 28 S CA -0.070 57.996 58.200 -0.224 0.000 1.009 28 S CB 1.452 64.526 63.200 -0.211 0.000 1.094 28 S HN -0.123 8.124 8.310 -0.105 0.000 0.471 29 S N 2.279 117.777 115.700 -0.337 0.000 2.643 29 S HA 0.193 4.475 4.470 -0.313 0.000 0.270 29 S C -0.456 173.988 174.600 -0.260 0.000 1.166 29 S CA 0.263 58.294 58.200 -0.281 0.000 0.815 29 S CB 1.912 65.020 63.200 -0.153 0.000 1.139 29 S HN 0.041 8.161 8.310 -0.317 0.000 0.472 30 E N -0.297 119.814 120.200 -0.148 0.000 2.340 30 E HA -0.352 3.978 4.350 -0.033 0.000 0.240 30 E C -0.541 176.044 176.600 -0.025 0.000 1.154 30 E CA 0.814 57.173 56.400 -0.069 0.000 0.717 30 E CB -0.915 28.750 29.700 -0.059 0.000 1.250 30 E HN 0.416 8.704 8.360 -0.119 0.000 0.386 31 Y N -2.359 117.931 120.300 -0.015 0.000 2.194 31 Y HA -0.279 4.266 4.550 -0.007 0.000 0.239 31 Y C 0.283 176.182 175.900 -0.001 0.000 1.040 31 Y CA 2.007 60.102 58.100 -0.008 0.000 1.036 31 Y CB 0.548 39.002 38.460 -0.010 0.000 0.992 31 Y HN 0.095 8.394 8.280 0.030 0.000 0.486 32 T N -4.821 109.860 114.554 0.212 0.000 2.991 32 T HA 0.121 4.530 4.350 0.100 0.000 0.303 32 T C -1.237 173.515 174.700 0.085 0.000 1.015 32 T CA -1.753 60.414 62.100 0.111 0.000 1.007 32 T CB 1.899 70.811 68.868 0.074 0.000 1.034 32 T HN -0.283 8.104 8.240 0.245 0.000 0.446 33 C N 6.728 126.073 119.300 0.076 0.000 2.665 33 C HA -0.244 4.246 4.460 0.050 0.000 0.416 33 C C -0.780 174.268 174.990 0.097 0.000 1.305 33 C CA 1.571 60.638 59.018 0.081 0.000 1.903 33 C CB 0.156 27.962 27.740 0.111 0.000 2.704 33 C HN 0.648 8.923 8.230 0.075 0.000 0.629 34 L N 4.074 125.369 121.223 0.121 0.000 1.665 34 L HA 0.222 4.640 4.340 0.129 0.000 0.152 34 L C -1.864 175.155 176.870 0.247 0.000 1.320 34 L CA 0.427 55.361 54.840 0.157 0.000 1.147 34 L CB 2.103 44.250 42.059 0.145 0.000 2.398 34 L HN -0.182 8.105 8.230 0.095 0.000 0.483 35 G N -4.523 104.439 108.800 0.270 0.000 2.730 35 G HA2 0.559 4.815 3.960 0.202 0.000 0.289 35 G HA3 0.559 4.820 3.960 0.501 0.000 0.289 35 G C -2.995 171.997 174.900 0.153 0.000 1.341 35 G CA -0.156 45.116 45.100 0.286 0.000 0.932 35 G HN -0.510 7.898 8.290 0.197 0.000 0.481 36 H N -2.682 116.349 119.070 -0.065 0.000 2.985 36 H HA 0.784 5.501 4.556 0.072 -0.118 0.360 36 H C -1.240 174.119 175.328 0.051 0.000 1.221 36 H CA -1.020 55.029 56.048 0.002 0.000 1.121 36 H CB 5.382 35.105 29.762 -0.065 0.000 1.854 36 H HN 0.242 8.367 8.280 -0.258 0.000 0.551 37 L N -0.729 120.579 121.223 0.141 0.000 2.376 37 L HA 0.400 5.002 4.340 0.211 -0.136 0.275 37 L C -1.172 175.712 176.870 0.023 0.000 0.987 37 L CA -0.650 54.238 54.840 0.079 0.000 0.828 37 L CB 1.833 43.791 42.059 -0.169 0.000 1.249 37 L HN 0.619 8.789 8.230 0.095 0.117 0.409 38 V N 4.873 124.834 119.914 0.078 0.000 2.370 38 V HA 0.388 4.706 4.120 0.021 -0.186 0.283 38 V C -0.988 175.170 176.094 0.107 0.000 1.023 38 V CA -1.034 61.299 62.300 0.055 0.000 0.857 38 V CB 1.223 33.067 31.823 0.035 0.000 0.985 38 V HN 0.877 9.147 8.190 0.133 0.000 0.443 39 N N 7.645 126.381 118.700 0.060 0.000 2.408 39 N HA 0.176 5.161 4.740 0.208 -0.121 0.257 39 N C -0.780 174.773 175.510 0.071 0.000 1.064 39 N CA 0.271 53.379 53.050 0.097 0.000 0.952 39 N CB 1.285 39.790 38.487 0.031 0.000 1.093 39 N HN 1.000 9.266 8.380 0.015 0.123 0.490 40 L N 5.777 127.049 121.223 0.083 0.000 2.295 40 L HA 0.045 4.406 4.340 0.036 0.000 0.288 40 L C -1.261 175.634 176.870 0.042 0.000 1.079 40 L CA 0.268 55.136 54.840 0.048 0.000 0.830 40 L CB -0.689 41.392 42.059 0.038 0.000 1.200 40 L HN 0.181 8.481 8.230 0.117 0.000 0.438 41 I N 2.164 122.752 120.570 0.030 0.000 2.569 41 I HA 0.463 4.652 4.170 0.032 0.000 0.296 41 I C -0.472 175.655 176.117 0.018 0.000 1.028 41 I CA -3.128 58.188 61.300 0.026 0.000 1.082 41 I CB 2.022 40.036 38.000 0.023 0.000 1.264 41 I HN -0.499 7.726 8.210 0.025 0.000 0.429 42 P HA 0.032 4.458 4.420 0.009 0.000 0.242 42 P C -0.626 176.679 177.300 0.009 0.000 1.197 42 P CA 1.646 64.753 63.100 0.011 0.000 0.765 42 P CB 0.019 31.726 31.700 0.012 0.000 0.936 43 G N -3.569 105.237 108.800 0.010 0.000 3.342 43 G HA2 0.066 4.029 3.960 0.005 0.000 0.252 43 G HA3 0.066 4.031 3.960 0.008 0.000 0.252 43 G C -1.313 173.590 174.900 0.005 0.000 1.011 43 G CA 0.008 45.112 45.100 0.007 0.000 0.869 43 G HN 0.106 8.321 8.290 0.012 0.083 0.514 44 K N -2.132 118.271 120.400 0.006 0.000 4.085 44 K HA 0.037 4.357 4.320 0.001 0.000 0.515 44 K C -3.033 173.570 176.600 0.005 0.000 0.970 44 K CA -0.185 56.104 56.287 0.003 0.000 0.835 44 K CB 1.608 34.108 32.500 0.001 0.000 1.590 44 K HN -0.740 7.401 8.250 0.008 0.114 0.659 45 E N -2.596 117.604 120.200 0.001 0.000 2.412 45 E HA 0.508 5.028 4.350 0.009 -0.164 0.279 45 E C -1.869 174.728 176.600 -0.006 0.000 0.984 45 E CA -1.120 55.282 56.400 0.002 0.000 0.788 45 E CB 3.870 33.570 29.700 0.001 0.000 1.277 45 E HN 0.039 8.398 8.360 -0.002 0.000 0.455 46 Q N 1.625 121.420 119.800 -0.008 0.000 2.305 46 Q HA 0.307 4.633 4.340 -0.023 0.000 0.271 46 Q C -2.068 173.915 176.000 -0.028 0.000 1.046 46 Q CA -0.632 55.156 55.803 -0.025 0.000 0.798 46 Q CB 3.664 32.376 28.738 -0.044 0.000 1.286 46 Q HN 0.105 8.375 8.270 0.001 0.000 0.435 47 K N 4.639 125.026 120.400 -0.021 0.000 2.274 47 K HA 0.770 5.309 4.320 0.001 -0.219 0.262 47 K C -1.228 175.370 176.600 -0.003 0.000 0.961 47 K CA -1.410 54.879 56.287 0.002 0.000 0.833 47 K CB 1.492 34.006 32.500 0.023 0.000 1.102 47 K HN 0.198 8.436 8.250 -0.020 0.000 0.436 48 V N 4.287 124.190 119.914 -0.020 0.000 2.769 48 V HA 0.195 4.272 4.120 -0.072 0.000 0.312 48 V C -0.834 175.203 176.094 -0.095 0.000 1.058 48 V CA -2.368 59.885 62.300 -0.078 0.000 0.952 48 V CB 3.173 34.885 31.823 -0.184 0.000 1.019 48 V HN 1.020 9.083 8.190 -0.010 0.122 0.445 49 E N 3.737 123.824 120.200 -0.188 0.000 2.175 49 E HA 0.239 3.994 4.350 -0.992 0.000 0.278 49 E C -1.200 175.229 176.600 -0.285 0.000 0.969 49 E CA -0.682 55.455 56.400 -0.437 0.000 0.796 49 E CB 1.725 31.260 29.700 -0.274 0.000 1.104 49 E HN 0.190 8.467 8.360 -0.138 0.000 0.395 50 I N 6.311 126.708 120.570 -0.288 0.000 2.362 50 I HA 0.294 4.428 4.170 -0.060 0.000 0.289 50 I C -0.480 175.632 176.117 -0.007 0.000 0.994 50 I CA -2.583 58.684 61.300 -0.056 0.000 1.158 50 I CB 0.406 38.492 38.000 0.143 0.000 1.315 50 I HN 0.995 8.797 8.210 -0.533 0.088 0.451 51 T N 4.967 119.538 114.554 0.028 0.000 2.936 51 T HA 0.556 5.176 4.350 0.067 -0.230 0.282 51 T C 0.536 175.283 174.700 0.078 0.000 1.003 51 T CA -2.215 59.931 62.100 0.077 0.000 1.005 51 T CB 1.729 70.680 68.868 0.138 0.000 1.097 51 T HN 0.340 8.592 8.240 0.019 0.000 0.532 52 N N 1.650 120.379 118.700 0.049 0.000 3.254 52 N HA -0.062 4.684 4.740 0.009 0.000 0.308 52 N C -0.716 174.714 175.510 -0.134 0.000 1.281 52 N CA 0.701 53.736 53.050 -0.026 0.000 1.212 52 N CB -1.489 36.968 38.487 -0.051 0.000 1.478 52 N HN 0.177 8.598 8.380 0.067 0.000 0.548 53 R N -0.784 119.690 120.500 -0.044 0.000 2.310 53 R HA -0.058 4.146 4.340 -0.227 0.000 0.202 53 R C 1.142 177.384 176.300 -0.096 0.000 0.933 53 R CA 0.409 56.476 56.100 -0.056 0.000 1.054 53 R CB 0.337 30.706 30.300 0.115 0.000 0.985 53 R HN -0.002 8.204 8.270 0.024 0.078 0.489 54 N N -3.168 115.476 118.700 -0.093 0.000 2.631 54 N HA -0.434 4.462 4.740 -0.074 -0.200 0.218 54 N C -2.086 173.295 175.510 -0.215 0.000 0.972 54 N CA 3.091 56.070 53.050 -0.118 0.000 1.918 54 N CB -0.282 38.128 38.487 -0.129 0.000 0.895 54 N HN -0.135 8.136 8.380 -0.065 0.071 0.540 55 V N -2.713 117.099 119.914 -0.170 0.000 2.686 55 V HA 0.264 4.332 4.120 -0.308 -0.133 0.306 55 V C -1.329 174.731 176.094 -0.057 0.000 1.065 55 V CA -0.809 61.370 62.300 -0.201 0.000 0.894 55 V CB 3.531 35.221 31.823 -0.220 0.000 1.004 55 V HN -0.230 7.730 8.190 -0.101 0.169 0.424 56 T N 9.409 123.967 114.554 0.007 0.000 2.848 56 T HA 0.354 5.053 4.350 -0.019 -0.360 0.285 56 T C -0.999 173.705 174.700 0.007 0.000 0.995 56 T CA -0.890 61.218 62.100 0.015 0.000 0.970 56 T CB 2.875 71.768 68.868 0.042 0.000 0.976 56 T HN 0.846 9.017 8.240 0.046 0.097 0.441 57 T N 6.370 120.884 114.554 -0.066 0.000 2.829 57 T HA 0.468 4.779 4.350 -0.066 0.000 0.282 57 T C -1.098 173.538 174.700 -0.107 0.000 0.990 57 T CA -1.112 60.926 62.100 -0.104 0.000 1.028 57 T CB 1.183 69.932 68.868 -0.199 0.000 0.951 57 T HN 0.368 8.894 8.240 -0.078 -0.333 0.460 58 I N 3.833 124.376 120.570 -0.045 0.000 2.466 58 I HA 0.781 5.070 4.170 -0.166 -0.218 0.289 58 I C -0.687 175.466 176.117 0.061 0.000 1.026 58 I CA -1.254 60.004 61.300 -0.070 0.000 1.078 58 I CB 2.595 40.502 38.000 -0.156 0.000 1.249 58 I HN 0.035 8.256 8.210 0.019 0.000 0.429 59 G N 5.172 113.979 108.800 0.011 0.000 2.512 59 G HA2 0.091 4.181 3.960 0.188 0.000 0.181 59 G HA3 0.091 4.410 3.960 0.141 -0.275 0.181 59 G C -1.868 173.062 174.900 0.050 0.000 1.173 59 G CA 1.212 46.376 45.100 0.105 0.000 0.988 59 G HN 0.201 8.447 8.290 -0.072 0.000 0.485 60 R N 0.141 120.684 120.500 0.072 0.000 2.225 60 R HA 0.098 4.453 4.340 0.026 0.000 0.194 60 R C -0.284 176.033 176.300 0.028 0.000 0.957 60 R CA -0.203 55.924 56.100 0.045 0.000 1.042 60 R CB 1.046 31.383 30.300 0.061 0.000 1.004 60 R HN -0.046 8.287 8.270 0.105 0.000 0.509 61 S N 0.188 115.912 115.700 0.041 0.000 2.596 61 S HA -0.068 4.426 4.470 0.039 0.000 0.298 61 S C 1.253 175.851 174.600 -0.004 0.000 1.255 61 S CA 1.033 59.252 58.200 0.031 0.000 1.083 61 S CB 0.765 63.995 63.200 0.051 0.000 0.837 61 S HN -0.034 8.315 8.310 0.064 0.000 0.499 62 R N 5.000 125.498 120.500 -0.004 0.000 2.159 62 R HA -0.255 4.068 4.340 -0.029 0.000 0.237 62 R C 0.373 176.655 176.300 -0.030 0.000 1.131 62 R CA 2.475 58.563 56.100 -0.020 0.000 0.982 62 R CB -0.102 30.189 30.300 -0.014 0.000 0.868 62 R HN 0.683 8.958 8.270 0.007 0.000 0.453 63 S N -2.966 112.721 115.700 -0.022 0.000 2.423 63 S HA -0.181 4.270 4.470 -0.032 0.000 0.231 63 S C 0.150 174.716 174.600 -0.056 0.000 1.014 63 S CA 2.023 60.204 58.200 -0.030 0.000 0.965 63 S CB -0.156 63.038 63.200 -0.011 0.000 0.785 63 S HN -0.153 8.122 8.310 -0.007 0.031 0.495 64 C N -0.312 118.946 119.300 -0.070 0.000 2.801 64 C HA -0.274 4.108 4.460 -0.130 0.000 0.376 64 C C 1.282 176.213 174.990 -0.098 0.000 1.323 64 C CA 2.169 61.124 59.018 -0.104 0.000 2.170 64 C CB 0.208 27.884 27.740 -0.106 0.000 2.650 64 C HN -0.584 7.469 8.230 -0.052 0.146 0.736 65 D N 1.181 121.514 120.400 -0.111 0.000 2.085 65 D HA -0.106 4.480 4.640 -0.091 0.000 0.199 65 D C -0.052 176.160 176.300 -0.147 0.000 0.981 65 D CA 3.184 57.116 54.000 -0.113 0.000 0.834 65 D CB 0.769 41.504 40.800 -0.109 0.000 0.992 65 D HN 0.180 8.431 8.370 -0.119 0.047 0.457 66 V N -0.145 119.651 119.914 -0.197 0.000 2.384 66 V HA 0.205 4.196 4.120 -0.215 0.000 0.287 66 V C -1.684 174.283 176.094 -0.212 0.000 1.020 66 V CA -1.091 61.059 62.300 -0.250 0.000 0.850 66 V CB 0.787 32.363 31.823 -0.410 0.000 0.987 66 V HN 0.313 8.274 8.190 -0.200 0.109 0.436 67 I N 4.299 124.771 120.570 -0.164 0.000 2.307 67 I HA 0.695 5.032 4.170 -0.097 -0.225 0.287 67 I C -0.118 175.927 176.117 -0.120 0.000 1.054 67 I CA -1.201 60.030 61.300 -0.114 0.000 1.218 67 I CB -0.326 37.629 38.000 -0.074 0.000 1.398 67 I HN 0.267 8.382 8.210 -0.157 0.000 0.475 68 L N 7.486 128.639 121.223 -0.117 0.000 2.425 68 L HA 0.065 4.321 4.340 -0.140 0.000 0.225 68 L C 0.711 177.557 176.870 -0.040 0.000 1.222 68 L CA 0.487 55.269 54.840 -0.097 0.000 0.832 68 L CB 0.881 42.900 42.059 -0.067 0.000 1.238 68 L HN -0.410 7.756 8.230 -0.107 0.000 0.533 69 S N -1.717 113.973 115.700 -0.018 0.000 2.525 69 S HA 0.170 4.638 4.470 -0.003 0.000 0.242 69 S C -1.372 173.242 174.600 0.023 0.000 1.164 69 S CA 0.301 58.501 58.200 -0.000 0.000 1.154 69 S CB 0.072 63.269 63.200 -0.005 0.000 0.875 69 S HN 0.120 8.420 8.310 -0.016 0.000 0.482 70 E N 2.655 122.878 120.200 0.039 0.000 2.175 70 E HA 0.398 4.779 4.350 0.052 0.000 0.278 70 E C -0.795 175.836 176.600 0.052 0.000 0.969 70 E CA -3.285 53.150 56.400 0.058 0.000 0.796 70 E CB 1.821 31.575 29.700 0.091 0.000 1.104 70 E HN -0.402 7.915 8.360 0.037 0.065 0.395 71 P HA -0.033 4.406 4.420 0.033 0.000 0.230 71 P C -1.343 175.983 177.300 0.043 0.000 1.158 71 P CA 1.178 64.301 63.100 0.038 0.000 0.769 71 P CB 0.234 31.953 31.700 0.031 0.000 0.807 72 D N -2.904 117.529 120.400 0.055 0.000 2.740 72 D HA 0.077 4.745 4.640 0.046 0.000 0.301 72 D C -1.665 174.682 176.300 0.078 0.000 1.408 72 D CA -1.036 52.996 54.000 0.054 0.000 0.808 72 D CB 0.606 41.432 40.800 0.043 0.000 1.128 72 D HN -0.243 8.105 8.370 0.063 0.060 0.465 73 I N 1.536 122.169 120.570 0.105 0.000 2.452 73 I HA -0.129 4.177 4.170 0.227 0.000 0.287 73 I C -1.047 175.173 176.117 0.172 0.000 1.079 73 I CA -0.019 61.388 61.300 0.179 0.000 1.387 73 I CB 0.943 39.047 38.000 0.173 0.000 1.404 73 I HN -0.879 7.383 8.210 0.088 0.000 0.522 74 S N 9.500 125.309 115.700 0.182 0.000 2.546 74 S HA -0.135 4.380 4.470 0.076 0.000 0.290 74 S C 0.293 175.017 174.600 0.207 0.000 1.290 74 S CA 1.544 59.814 58.200 0.116 0.000 1.069 74 S CB 0.744 63.911 63.200 -0.055 0.000 0.846 74 S HN 0.230 8.661 8.310 0.200 0.000 0.495 75 T N 5.321 119.991 114.554 0.194 0.000 2.746 75 T HA -0.275 4.258 4.350 0.169 -0.082 0.267 75 T C 1.553 176.433 174.700 0.301 0.000 1.039 75 T CA 4.590 66.833 62.100 0.237 0.000 1.142 75 T CB 0.191 69.221 68.868 0.270 0.000 0.866 75 T HN 0.311 8.643 8.240 0.154 0.000 0.444 76 F N -2.482 117.517 119.950 0.081 0.000 2.641 76 F HA 0.153 4.743 4.527 0.104 0.000 0.302 76 F C -0.000 175.882 175.800 0.137 0.000 1.098 76 F CA -2.315 55.740 58.000 0.093 0.000 1.318 76 F CB -1.192 37.839 39.000 0.052 0.000 1.035 76 F HN -0.258 8.299 8.300 0.429 0.000 0.551 77 H N 1.499 120.674 119.070 0.174 0.000 2.237 77 H HA -0.602 3.974 4.556 0.033 0.000 0.266 77 H C -0.821 174.532 175.328 0.042 0.000 1.136 77 H CA 3.377 59.481 56.048 0.094 0.000 1.236 77 H CB 0.676 30.550 29.762 0.187 0.000 1.480 77 H HN -0.681 7.570 8.280 0.327 0.226 0.570 78 A N -7.592 115.471 122.820 0.405 0.000 2.610 78 A HA 0.564 5.117 4.320 0.220 -0.100 0.291 78 A C -2.788 175.005 177.584 0.347 0.000 1.086 78 A CA -0.944 51.299 52.037 0.344 0.000 0.677 78 A CB 3.636 22.858 19.000 0.370 0.000 1.278 78 A HN -0.828 7.589 8.150 0.445 0.000 0.414 79 E N -1.412 118.993 120.200 0.342 0.000 2.248 79 E HA 1.038 5.755 4.350 0.248 -0.219 0.267 79 E C -1.702 175.177 176.600 0.466 0.000 0.877 79 E CA -2.138 54.449 56.400 0.311 0.000 0.759 79 E CB 4.427 34.251 29.700 0.206 0.000 1.182 79 E HN 0.004 8.549 8.360 0.308 0.000 0.418 80 F N 2.476 122.499 119.950 0.121 0.000 2.482 80 F HA 0.673 5.510 4.527 0.157 -0.215 0.331 80 F C -0.304 175.582 175.800 0.143 0.000 1.115 80 F CA -2.102 55.968 58.000 0.116 0.000 0.955 80 F CB 3.285 42.276 39.000 -0.016 0.000 1.136 80 F HN 0.920 9.316 8.300 0.374 0.128 0.452 81 H N 4.967 124.039 119.070 0.004 0.000 2.594 81 H HA 0.350 5.158 4.556 0.034 -0.231 0.304 81 H C -1.617 173.728 175.328 0.027 0.000 1.068 81 H CA -1.140 54.914 56.048 0.011 0.000 1.308 81 H CB 1.581 31.329 29.762 -0.023 0.000 1.409 81 H HN 0.485 8.855 8.280 0.149 0.000 0.460 82 L N 6.301 127.585 121.223 0.102 0.000 2.277 82 L HA 0.300 4.718 4.340 0.129 0.000 0.284 82 L C -2.226 174.677 176.870 0.054 0.000 1.028 82 L CA -1.324 53.573 54.840 0.096 0.000 0.835 82 L CB 0.525 42.639 42.059 0.091 0.000 1.215 82 L HN 0.564 8.690 8.230 0.034 0.124 0.425 83 L N 5.752 127.013 121.223 0.063 0.000 2.362 83 L HA 0.431 4.777 4.340 0.009 0.000 0.271 83 L C -2.305 174.574 176.870 0.016 0.000 1.002 83 L CA -0.672 54.186 54.840 0.030 0.000 0.818 83 L CB 3.865 45.947 42.059 0.038 0.000 1.298 83 L HN -0.247 8.035 8.230 0.086 0.000 0.420 84 Q N 5.079 124.878 119.800 -0.001 0.000 2.310 84 Q HA 0.202 4.598 4.340 -0.017 -0.066 0.270 84 Q C -2.018 173.977 176.000 -0.008 0.000 1.025 84 Q CA -0.800 54.998 55.803 -0.009 0.000 0.772 84 Q CB 2.301 31.036 28.738 -0.006 0.000 1.253 84 Q HN 0.239 8.504 8.270 -0.009 0.000 0.450 85 M N 7.085 126.681 119.600 -0.007 0.000 2.530 85 M HA 0.303 4.783 4.480 -0.001 0.000 0.307 85 M C -2.484 173.821 176.300 0.009 0.000 1.161 85 M CA -0.467 54.833 55.300 -0.000 0.000 0.903 85 M CB 3.921 36.521 32.600 0.001 0.000 1.711 85 M HN 0.219 8.501 8.290 -0.014 0.000 0.451 86 D N 4.089 124.496 120.400 0.013 0.000 2.303 86 D HA 0.428 5.235 4.640 0.039 -0.143 0.236 86 D C -1.492 174.820 176.300 0.020 0.000 1.068 86 D CA -1.040 52.974 54.000 0.024 0.000 0.830 86 D CB 1.008 41.819 40.800 0.018 0.000 1.109 86 D HN 0.093 8.468 8.370 0.007 0.000 0.496 87 V N 2.406 122.340 119.914 0.032 0.000 2.686 87 V HA 0.306 4.434 4.120 0.014 0.000 0.306 87 V C -0.540 175.572 176.094 0.029 0.000 1.065 87 V CA -1.488 60.827 62.300 0.025 0.000 0.894 87 V CB 2.343 34.182 31.823 0.026 0.000 1.004 87 V HN -0.148 8.074 8.190 0.052 0.000 0.424 88 D N 6.640 127.045 120.400 0.009 0.000 3.821 88 D HA -0.384 4.251 4.640 -0.008 0.000 0.204 88 D C -0.237 176.040 176.300 -0.039 0.000 1.303 88 D CA 2.614 56.611 54.000 -0.004 0.000 2.340 88 D CB -0.448 40.363 40.800 0.019 0.000 1.233 88 D HN 0.635 9.008 8.370 0.004 0.000 0.420 89 N N -3.040 115.630 118.700 -0.050 0.000 2.403 89 N HA -0.129 4.545 4.740 -0.110 0.000 0.321 89 N C -0.094 175.327 175.510 -0.149 0.000 0.721 89 N CA 1.024 53.987 53.050 -0.146 0.000 0.574 89 N CB 1.434 39.760 38.487 -0.269 0.000 2.381 89 N HN -0.069 8.230 8.380 0.003 0.083 1.152 90 F N 1.286 121.232 119.950 -0.007 0.000 2.291 90 F HA 0.281 4.802 4.527 -0.009 0.000 0.305 90 F C -1.168 174.622 175.800 -0.017 0.000 1.171 90 F CA -0.882 57.112 58.000 -0.011 0.000 1.090 90 F CB 1.440 40.434 39.000 -0.010 0.000 1.436 90 F HN -0.553 7.787 8.300 0.068 0.000 0.509 91 Q N -1.563 118.387 119.800 0.250 0.000 2.331 91 Q HA 0.500 5.020 4.340 0.074 -0.135 0.267 91 Q C -0.609 175.395 176.000 0.007 0.000 1.006 91 Q CA -0.906 54.949 55.803 0.088 0.000 0.818 91 Q CB 2.065 30.839 28.738 0.060 0.000 1.276 91 Q HN 0.051 8.513 8.270 0.320 0.000 0.450 92 R N 3.631 124.124 120.500 -0.013 0.000 2.265 92 R HA 0.284 4.558 4.340 -0.109 0.000 0.328 92 R C -1.203 175.043 176.300 -0.090 0.000 0.969 92 R CA -1.174 54.889 56.100 -0.063 0.000 0.832 92 R CB 1.373 31.660 30.300 -0.022 0.000 1.139 92 R HN 0.718 8.993 8.270 0.008 0.000 0.457 93 N N 3.670 122.255 118.700 -0.193 0.000 2.405 93 N HA 0.589 5.436 4.740 -0.071 -0.149 0.299 93 N C -1.497 173.951 175.510 -0.102 0.000 1.075 93 N CA -0.453 52.501 53.050 -0.162 0.000 0.884 93 N CB 2.830 41.179 38.487 -0.230 0.000 1.194 93 N HN 0.351 8.548 8.380 -0.306 0.000 0.491 94 L N 1.738 122.975 121.223 0.023 0.000 2.381 94 L HA 0.269 4.697 4.340 0.146 0.000 0.268 94 L C -2.078 174.870 176.870 0.130 0.000 0.997 94 L CA -0.517 54.379 54.840 0.093 0.000 0.818 94 L CB 4.360 46.448 42.059 0.049 0.000 1.310 94 L HN -0.194 8.051 8.230 0.025 0.000 0.416 95 I N 0.185 120.845 120.570 0.150 0.000 2.509 95 I HA 0.789 5.266 4.170 0.069 -0.265 0.293 95 I C -1.508 174.572 176.117 -0.063 0.000 1.020 95 I CA -3.554 57.782 61.300 0.060 0.000 1.088 95 I CB 1.795 39.822 38.000 0.045 0.000 1.267 95 I HN -0.242 8.079 8.210 0.186 0.000 0.430 96 N N 5.570 124.172 118.700 -0.164 0.000 2.314 96 N HA 0.739 5.590 4.740 -0.162 -0.208 0.294 96 N C -1.304 173.915 175.510 -0.485 0.000 1.029 96 N CA -1.347 51.556 53.050 -0.246 0.000 0.845 96 N CB 3.845 42.176 38.487 -0.259 0.000 1.321 96 N HN -0.189 8.131 8.380 -0.100 0.000 0.481 97 V N 5.398 125.066 119.914 -0.409 0.000 2.427 97 V HA 0.315 4.038 4.120 -0.856 -0.117 0.286 97 V C -1.434 174.562 176.094 -0.163 0.000 1.034 97 V CA -0.510 61.502 62.300 -0.481 0.000 0.893 97 V CB 1.518 33.121 31.823 -0.366 0.000 0.982 97 V HN 0.775 8.755 8.190 -0.160 0.114 0.452 98 I N 6.233 126.769 120.570 -0.057 0.000 2.447 98 I HA 0.265 4.422 4.170 -0.022 0.000 0.287 98 I C -2.090 174.059 176.117 0.053 0.000 1.023 98 I CA -1.035 60.268 61.300 0.006 0.000 1.083 98 I CB 3.076 41.095 38.000 0.032 0.000 1.245 98 I HN 0.176 8.385 8.210 -0.002 0.000 0.434 99 D N 7.279 127.684 120.400 0.008 0.000 2.303 99 D HA 0.362 5.000 4.640 -0.003 0.000 0.236 99 D C 0.813 177.110 176.300 -0.004 0.000 1.068 99 D CA -1.041 52.947 54.000 -0.020 0.000 0.830 99 D CB 1.773 42.518 40.800 -0.091 0.000 1.109 99 D HN 0.378 8.744 8.370 -0.006 0.000 0.496 100 K N 4.448 124.859 120.400 0.017 0.000 2.362 100 K HA -0.160 4.184 4.320 0.040 0.000 0.200 100 K C -0.478 176.109 176.600 -0.021 0.000 1.046 100 K CA 1.146 57.449 56.287 0.026 0.000 0.952 100 K CB 0.053 32.597 32.500 0.074 0.000 0.753 100 K HN 0.464 8.732 8.250 0.031 0.000 0.466 101 S N -4.159 111.504 115.700 -0.062 0.000 3.530 101 S HA -0.275 4.130 4.470 -0.108 0.000 0.618 101 S C -0.792 173.759 174.600 -0.082 0.000 0.591 101 S CA 0.880 59.033 58.200 -0.078 0.000 1.420 101 S CB -0.305 62.867 63.200 -0.047 0.000 0.954 101 S HN -0.106 8.103 8.310 -0.081 0.052 0.956 102 R N 3.903 124.332 120.500 -0.120 0.000 4.335 102 R HA -0.015 4.279 4.340 -0.078 0.000 0.050 102 R C 0.193 176.412 176.300 -0.134 0.000 0.766 102 R CA 0.354 56.390 56.100 -0.107 0.000 2.101 102 R CB 0.241 30.483 30.300 -0.096 0.000 1.383 102 R HN 0.090 8.263 8.270 -0.161 0.000 0.441 103 N N -0.306 118.267 118.700 -0.212 0.000 2.244 103 N HA -0.028 4.625 4.740 -0.145 0.000 0.189 103 N C -0.648 174.717 175.510 -0.243 0.000 1.047 103 N CA 0.463 53.377 53.050 -0.227 0.000 0.870 103 N CB 0.606 38.896 38.487 -0.327 0.000 1.041 103 N HN 0.008 8.231 8.380 -0.263 0.000 0.448 104 G N -0.378 108.188 108.800 -0.388 0.000 1.956 104 G HA2 -0.078 3.618 3.960 -0.439 0.000 0.189 104 G HA3 -0.078 3.631 3.960 -0.418 0.000 0.189 104 G C -2.463 171.982 174.900 -0.759 0.000 1.568 104 G CA -0.011 44.789 45.100 -0.501 0.000 1.002 104 G HN -0.172 7.814 8.290 -0.507 0.000 0.653 105 T N 5.415 119.489 114.554 -0.801 0.000 2.812 105 T HA 0.521 4.580 4.350 -0.643 -0.095 0.282 105 T C -1.422 172.851 174.700 -0.711 0.000 0.990 105 T CA -0.328 61.337 62.100 -0.726 0.000 0.960 105 T CB 2.128 70.640 68.868 -0.594 0.000 0.948 105 T HN -0.192 7.667 8.240 -0.633 0.000 0.438 106 F N 5.763 125.668 119.950 -0.074 0.000 2.482 106 F HA 0.398 4.957 4.527 -0.081 -0.080 0.331 106 F C -1.970 173.778 175.800 -0.086 0.000 1.115 106 F CA -1.814 56.144 58.000 -0.069 0.000 0.955 106 F CB 2.614 41.590 39.000 -0.041 0.000 1.136 106 F HN 0.962 8.953 8.300 -0.353 0.098 0.452 107 I N 1.109 121.697 120.570 0.030 0.000 2.509 107 I HA 0.391 4.530 4.170 -0.052 0.000 0.293 107 I C -0.360 175.715 176.117 -0.070 0.000 1.020 107 I CA -2.350 58.887 61.300 -0.106 0.000 1.088 107 I CB 3.572 41.331 38.000 -0.400 0.000 1.267 107 I HN 0.340 8.576 8.210 0.043 0.000 0.430 108 N N 8.877 127.562 118.700 -0.026 0.000 2.741 108 N HA -0.346 4.471 4.740 0.041 -0.053 0.250 108 N C -0.432 175.096 175.510 0.031 0.000 1.115 108 N CA 1.285 54.356 53.050 0.036 0.000 0.724 108 N CB -0.905 37.650 38.487 0.113 0.000 1.090 108 N HN 1.169 9.527 8.380 -0.036 0.000 0.558 109 G N -4.890 103.920 108.800 0.016 0.000 2.155 109 G HA2 -0.478 3.472 3.960 -0.016 0.000 0.257 109 G HA3 -0.478 3.476 3.960 -0.010 0.000 0.257 109 G C -1.343 173.546 174.900 -0.019 0.000 0.983 109 G CA 0.283 45.379 45.100 -0.006 0.000 0.676 109 G HN 0.559 8.833 8.290 0.017 0.026 0.528 110 N N -0.712 118.002 118.700 0.024 0.000 2.262 110 N HA 0.159 4.886 4.740 -0.022 0.000 0.295 110 N C -1.765 173.808 175.510 0.106 0.000 1.161 110 N CA -0.660 52.408 53.050 0.030 0.000 0.767 110 N CB 3.367 41.885 38.487 0.052 0.000 1.499 110 N HN -0.260 7.961 8.380 0.042 0.184 0.476 111 R N 1.348 121.921 120.500 0.122 0.000 2.491 111 R HA -0.175 4.460 4.340 0.490 0.000 0.283 111 R C -0.574 175.806 176.300 0.132 0.000 1.072 111 R CA 0.682 56.928 56.100 0.244 0.000 1.048 111 R CB 0.593 31.018 30.300 0.208 0.000 0.983 111 R HN 0.257 8.557 8.270 0.051 0.000 0.450 112 L N 5.765 127.043 121.223 0.090 0.000 2.326 112 L HA 0.087 4.469 4.340 0.070 0.000 0.278 112 L C -1.099 175.796 176.870 0.042 0.000 1.092 112 L CA 0.444 55.308 54.840 0.041 0.000 0.810 112 L CB 0.944 42.982 42.059 -0.034 0.000 1.153 112 L HN -0.017 8.272 8.230 0.099 0.000 0.439 113 V N 3.792 123.740 119.914 0.056 0.000 3.137 113 V HA 0.107 4.243 4.120 0.028 0.000 0.236 113 V C -0.432 175.682 176.094 0.033 0.000 1.260 113 V CA 0.498 62.821 62.300 0.040 0.000 1.244 113 V CB 1.233 33.081 31.823 0.042 0.000 1.016 113 V HN 0.199 8.438 8.190 0.082 0.000 0.477 114 K N 0.669 121.098 120.400 0.050 0.000 2.138 114 K HA 0.063 4.396 4.320 0.022 0.000 0.251 114 K C -0.811 175.807 176.600 0.030 0.000 1.015 114 K CA 0.154 56.463 56.287 0.036 0.000 0.917 114 K CB 0.662 33.185 32.500 0.039 0.000 1.021 114 K HN -0.296 7.998 8.250 0.074 0.000 0.485 115 K N 0.198 120.604 120.400 0.010 0.000 2.681 115 K HA 0.135 4.455 4.320 0.000 0.000 0.211 115 K C -1.012 175.573 176.600 -0.026 0.000 1.075 115 K CA -0.205 56.080 56.287 -0.004 0.000 1.141 115 K CB 0.108 32.604 32.500 -0.006 0.000 0.896 115 K HN 0.157 8.410 8.250 0.004 0.000 0.470 116 D N -1.741 118.652 120.400 -0.013 0.000 3.449 116 D HA 0.008 4.594 4.640 -0.091 0.000 0.262 116 D C -2.415 173.874 176.300 -0.019 0.000 1.343 116 D CA 0.292 54.263 54.000 -0.049 0.000 0.787 116 D CB 0.069 40.830 40.800 -0.064 0.000 1.412 116 D HN -0.527 7.768 8.370 0.019 0.086 0.652 117 Y N 1.956 122.190 120.300 -0.110 0.000 2.319 117 Y HA 0.085 4.598 4.550 -0.061 0.000 0.328 117 Y C -2.015 173.816 175.900 -0.116 0.000 1.133 117 Y CA 0.317 58.363 58.100 -0.090 0.000 1.265 117 Y CB 1.923 40.339 38.460 -0.073 0.000 1.218 117 Y HN -0.645 7.694 8.280 0.098 0.000 0.508 118 I N 8.420 128.750 120.570 -0.399 0.000 2.304 118 I HA 0.275 4.542 4.170 -0.065 -0.136 0.291 118 I C -1.802 174.299 176.117 -0.027 0.000 1.018 118 I CA -1.966 59.226 61.300 -0.181 0.000 1.260 118 I CB 1.122 39.007 38.000 -0.192 0.000 1.390 118 I HN 0.170 7.870 8.210 -0.849 0.000 0.475 119 L N 10.444 131.765 121.223 0.162 0.000 2.309 119 L HA 0.417 5.004 4.340 0.411 0.000 0.282 119 L C -2.207 174.819 176.870 0.260 0.000 1.036 119 L CA -1.083 53.920 54.840 0.273 0.000 0.806 119 L CB 2.641 44.815 42.059 0.192 0.000 1.220 119 L HN 1.075 9.230 8.230 0.074 0.119 0.429 120 K N 2.994 123.560 120.400 0.277 0.000 2.372 120 K HA 0.557 5.163 4.320 0.475 0.000 0.251 120 K C -1.584 175.097 176.600 0.136 0.000 1.055 120 K CA -2.452 54.014 56.287 0.299 0.000 0.879 120 K CB 4.075 36.711 32.500 0.226 0.000 1.384 120 K HN -0.429 8.237 8.250 0.266 -0.257 0.465 121 N N -0.222 118.413 118.700 -0.108 0.000 2.407 121 N HA -0.351 3.981 4.740 -0.680 0.000 0.250 121 N C 1.254 176.702 175.510 -0.103 0.000 1.236 121 N CA 0.630 53.446 53.050 -0.390 0.000 0.879 121 N CB -0.150 38.129 38.487 -0.347 0.000 1.088 121 N HN -0.200 8.260 8.380 0.134 0.000 0.450 122 G N 1.081 109.815 108.800 -0.111 0.000 2.324 122 G HA2 -0.499 3.438 3.960 -0.038 0.000 0.292 122 G HA3 -0.499 3.448 3.960 -0.021 0.000 0.292 122 G C -1.659 173.265 174.900 0.041 0.000 1.079 122 G CA 0.251 45.335 45.100 -0.027 0.000 1.026 122 G HN 0.204 8.369 8.290 -0.208 0.000 0.506 123 D N 0.832 121.287 120.400 0.091 0.000 2.593 123 D HA 0.319 5.022 4.640 0.106 0.000 0.251 123 D C -0.896 175.470 176.300 0.111 0.000 1.140 123 D CA -0.608 53.471 54.000 0.132 0.000 0.855 123 D CB 2.407 43.334 40.800 0.211 0.000 1.267 123 D HN -0.608 7.822 8.370 0.100 0.000 0.532 124 R N 3.097 123.629 120.500 0.054 0.000 2.340 124 R HA 0.109 4.556 4.340 -0.011 -0.113 0.300 124 R C -0.960 175.298 176.300 -0.071 0.000 1.069 124 R CA 0.558 56.653 56.100 -0.009 0.000 0.984 124 R CB 0.567 30.859 30.300 -0.015 0.000 1.003 124 R HN 0.600 8.904 8.270 0.056 0.000 0.459 125 I N 3.522 123.941 120.570 -0.253 0.000 2.545 125 I HA 0.215 4.292 4.170 -0.155 0.000 0.292 125 I C -1.947 173.776 176.117 -0.656 0.000 1.040 125 I CA -0.553 60.511 61.300 -0.392 0.000 1.068 125 I CB 3.388 41.144 38.000 -0.406 0.000 1.251 125 I HN 1.164 9.070 8.210 -0.317 0.114 0.424 126 V N 4.786 124.576 119.914 -0.206 0.000 2.444 126 V HA 0.773 4.971 4.120 -0.204 -0.200 0.294 126 V C -1.481 174.751 176.094 0.230 0.000 1.022 126 V CA -2.259 60.020 62.300 -0.034 0.000 0.850 126 V CB 1.711 33.623 31.823 0.147 0.000 0.992 126 V HN 1.152 9.217 8.190 -0.040 0.100 0.426 127 F N 6.397 126.301 119.950 -0.077 0.000 2.426 127 F HA 0.225 4.788 4.527 0.059 0.000 0.348 127 F C 0.589 176.484 175.800 0.159 0.000 1.124 127 F CA -1.430 56.558 58.000 -0.021 0.000 1.008 127 F CB 1.820 40.634 39.000 -0.311 0.000 1.139 127 F HN 0.728 9.103 8.300 0.294 0.102 0.452 128 G N 7.309 116.296 108.800 0.312 0.000 4.890 128 G HA2 -0.484 3.541 3.960 0.069 0.000 0.221 128 G HA3 -0.484 3.654 3.960 0.297 0.000 0.221 128 G C -1.102 173.871 174.900 0.122 0.000 1.472 128 G CA 1.441 46.661 45.100 0.201 0.000 0.962 128 G HN 0.695 9.097 8.290 0.187 0.000 0.671 129 K N -1.656 118.879 120.400 0.225 0.000 1.796 129 K HA -0.023 4.628 4.320 0.551 0.000 0.105 129 K C -0.692 176.039 176.600 0.218 0.000 2.302 129 K CA 0.803 57.277 56.287 0.311 0.000 1.130 129 K CB 0.991 33.632 32.500 0.236 0.000 2.552 129 K HN -0.377 7.960 8.250 0.226 0.049 0.410 130 S N -0.346 115.455 115.700 0.167 0.000 2.566 130 S HA 0.054 4.588 4.470 0.107 0.000 0.234 130 S C 0.768 175.444 174.600 0.125 0.000 1.075 130 S CA 0.982 59.256 58.200 0.123 0.000 0.926 130 S CB 1.285 64.544 63.200 0.097 0.000 0.811 130 S HN 0.057 8.470 8.310 0.171 0.000 0.518 131 C N 5.732 125.126 119.300 0.157 0.000 2.638 131 C HA -0.141 4.411 4.460 0.154 0.000 0.400 131 C C -1.373 173.712 174.990 0.158 0.000 1.421 131 C CA 0.860 59.988 59.018 0.183 0.000 1.492 131 C CB -1.775 26.104 27.740 0.232 0.000 2.372 131 C HN -0.088 8.244 8.230 0.171 0.000 0.618 132 S N 4.549 120.316 115.700 0.111 0.000 2.519 132 S HA 0.870 5.383 4.470 -0.228 -0.180 0.309 132 S C -1.507 173.114 174.600 0.036 0.000 1.100 132 S CA -1.304 56.872 58.200 -0.040 0.000 1.059 132 S CB 1.750 64.942 63.200 -0.014 0.000 1.008 132 S HN 0.132 8.519 8.310 0.128 0.000 0.478 133 F N 2.056 121.996 119.950 -0.017 0.000 2.626 133 F HA 0.984 5.601 4.527 -0.026 -0.106 0.311 133 F C -2.968 172.831 175.800 -0.003 0.000 1.088 133 F CA -2.392 55.584 58.000 -0.039 0.000 0.949 133 F CB 3.028 41.963 39.000 -0.109 0.000 1.322 133 F HN 1.162 8.792 8.300 -0.932 0.111 0.461 134 L N -0.160 121.183 121.223 0.199 0.000 2.334 134 L HA 0.704 5.271 4.340 0.112 -0.160 0.276 134 L C -2.280 174.725 176.870 0.226 0.000 1.014 134 L CA -1.723 53.204 54.840 0.145 0.000 0.815 134 L CB 4.035 46.132 42.059 0.063 0.000 1.268 134 L HN 0.691 8.948 8.230 0.209 0.098 0.428 135 F N 8.051 128.040 119.950 0.066 0.000 2.450 135 F HA 0.813 5.529 4.527 0.046 -0.162 0.332 135 F C -1.723 174.032 175.800 -0.076 0.000 1.093 135 F CA -2.178 55.844 58.000 0.036 0.000 1.003 135 F CB 3.527 42.586 39.000 0.097 0.000 1.151 135 F HN 0.401 8.874 8.300 0.287 0.000 0.474 136 K N 4.406 124.169 120.400 -1.063 0.000 2.542 136 K HA 0.332 4.087 4.320 -0.941 0.000 0.259 136 K C -2.069 173.937 176.600 -0.989 0.000 0.932 136 K CA -1.004 54.733 56.287 -0.916 0.000 0.820 136 K CB 4.467 36.721 32.500 -0.409 0.000 1.345 136 K HN -0.042 7.422 8.250 -1.309 0.000 0.432 137 Y N -0.196 119.831 120.300 -0.455 0.000 2.411 137 Y HA -0.092 4.382 4.550 -0.255 -0.077 0.333 137 Y C 0.582 176.406 175.900 -0.128 0.000 1.186 137 Y CA -0.377 57.585 58.100 -0.230 0.000 1.381 137 Y CB -0.006 38.411 38.460 -0.072 0.000 1.273 137 Y HN 0.336 8.017 8.280 -0.999 0.000 0.546 138 A N 3.407 126.314 122.820 0.145 0.000 2.044 138 A HA 0.015 4.306 4.320 -0.047 0.000 0.213 138 A C -0.180 177.442 177.584 0.063 0.000 1.169 138 A CA 0.376 52.455 52.037 0.069 0.000 0.724 138 A CB 1.253 20.365 19.000 0.186 0.000 0.840 138 A HN 0.923 9.079 8.150 0.228 0.132 0.463 139 S N -3.240 112.518 115.700 0.097 0.000 4.141 139 S HA -0.489 4.009 4.470 0.047 0.000 0.443 139 S C 0.615 175.248 174.600 0.056 0.000 1.849 139 S CA 3.288 61.521 58.200 0.054 0.000 4.221 139 S CB -1.167 62.044 63.200 0.019 0.000 0.370 139 S HN -0.129 8.266 8.310 0.142 0.000 0.455 140 S N 0.023 115.747 115.700 0.039 0.000 4.696 140 S HA 0.046 4.548 4.470 0.053 0.000 0.185 140 S C -1.502 173.109 174.600 0.019 0.000 1.139 140 S CA 0.983 59.206 58.200 0.039 0.000 1.227 140 S CB 1.632 64.856 63.200 0.040 0.000 1.682 140 S HN 0.176 8.476 8.310 0.023 0.024 0.551 141 S N 1.943 117.646 115.700 0.005 0.000 2.545 141 S HA 0.100 4.555 4.470 -0.025 0.000 0.259 141 S C -1.016 173.574 174.600 -0.017 0.000 1.092 141 S CA 0.068 58.262 58.200 -0.011 0.000 1.054 141 S CB 0.039 63.237 63.200 -0.002 0.000 1.146 141 S HN -0.224 8.091 8.310 0.008 0.000 0.447 142 S N 6.410 122.089 115.700 -0.034 0.000 2.587 142 S HA 0.230 4.683 4.470 -0.028 0.000 0.260 142 S C -0.289 174.296 174.600 -0.024 0.000 1.353 142 S CA 0.623 58.803 58.200 -0.034 0.000 0.995 142 S CB 0.749 63.919 63.200 -0.050 0.000 0.912 142 S HN 0.325 8.605 8.310 -0.049 0.000 0.568 143 T N 0.741 115.283 114.554 -0.021 0.000 2.916 143 T HA 0.193 4.534 4.350 -0.014 0.000 0.292 143 T C -0.823 173.867 174.700 -0.017 0.000 1.064 143 T CA -1.100 60.991 62.100 -0.015 0.000 1.011 143 T CB 1.201 70.065 68.868 -0.007 0.000 1.152 143 T HN -0.183 8.044 8.240 -0.023 0.000 0.510 144 D N 2.024 122.416 120.400 -0.013 0.000 2.383 144 D HA 0.112 4.742 4.640 -0.017 0.000 0.248 144 D C 0.112 176.406 176.300 -0.011 0.000 1.170 144 D CA -0.114 53.877 54.000 -0.014 0.000 0.977 144 D CB 0.692 41.485 40.800 -0.012 0.000 1.120 144 D HN 0.080 8.444 8.370 -0.011 0.000 0.481 145 I N -0.998 119.565 120.570 -0.011 0.000 3.884 145 I HA 0.079 4.246 4.170 -0.006 0.000 0.330 145 I C 0.098 176.211 176.117 -0.006 0.000 1.451 145 I CA -0.420 60.876 61.300 -0.008 0.000 1.165 145 I CB -0.598 37.396 38.000 -0.010 0.000 1.097 145 I HN 0.119 8.321 8.210 -0.013 0.000 0.404 146 E N -0.937 119.260 120.200 -0.006 0.000 2.140 146 E HA -0.158 4.189 4.350 -0.004 0.000 0.191 146 E C 0.258 176.857 176.600 -0.002 0.000 0.973 146 E CA 1.291 57.689 56.400 -0.004 0.000 0.829 146 E CB -0.010 29.688 29.700 -0.005 0.000 0.781 146 E HN 0.136 8.387 8.360 -0.007 0.106 0.466 147 N N -1.572 117.128 118.700 -0.001 0.000 2.451 147 N HA 0.185 4.926 4.740 0.002 0.000 0.271 147 N C -1.770 173.741 175.510 0.003 0.000 1.410 147 N CA -0.352 52.699 53.050 0.001 0.000 0.884 147 N CB 1.292 39.780 38.487 0.002 0.000 1.332 147 N HN -0.023 8.356 8.380 -0.002 0.000 0.498 148 D N 0.009 120.410 120.400 0.002 0.000 2.404 148 D HA 0.085 4.728 4.640 0.006 0.000 0.267 148 D C -1.030 175.273 176.300 0.005 0.000 1.194 148 D CA -0.465 53.538 54.000 0.004 0.000 0.910 148 D CB 0.482 41.283 40.800 0.001 0.000 1.090 148 D HN -0.372 7.998 8.370 0.001 0.000 0.511 149 D N 1.917 122.322 120.400 0.007 0.000 2.341 149 D HA 0.042 4.687 4.640 0.008 0.000 0.245 149 D C 0.175 176.482 176.300 0.011 0.000 1.106 149 D CA 0.842 54.848 54.000 0.009 0.000 0.905 149 D CB 1.406 42.212 40.800 0.010 0.000 1.202 149 D HN 0.006 8.380 8.370 0.008 0.000 0.426 150 E N 2.332 122.540 120.200 0.013 0.000 2.101 150 E HA 0.088 4.446 4.350 0.014 0.000 0.260 150 E C -0.631 175.979 176.600 0.017 0.000 0.897 150 E CA -0.202 56.207 56.400 0.015 0.000 0.744 150 E CB 0.133 29.843 29.700 0.016 0.000 1.140 150 E HN 0.163 8.531 8.360 0.013 0.000 0.419 151 K N 5.899 126.309 120.400 0.016 0.000 2.118 151 K HA 0.178 4.507 4.320 0.016 0.000 0.267 151 K C -0.546 176.063 176.600 0.016 0.000 0.991 151 K CA -1.072 55.224 56.287 0.016 0.000 0.916 151 K CB 0.626 33.135 32.500 0.015 0.000 1.041 151 K HN 0.325 8.585 8.250 0.016 0.000 0.455 152 V N -0.934 118.989 119.914 0.015 0.000 2.455 152 V HA 0.113 4.242 4.120 0.015 0.000 0.273 152 V C -0.042 176.059 176.094 0.012 0.000 1.045 152 V CA 0.383 62.691 62.300 0.013 0.000 0.976 152 V CB -0.542 31.287 31.823 0.010 0.000 0.993 152 V HN 0.056 8.254 8.190 0.014 0.000 0.475 153 S N 5.283 120.991 115.700 0.013 0.000 3.294 153 S HA -0.017 4.460 4.470 0.011 0.000 0.195 153 S C 0.650 175.258 174.600 0.015 0.000 0.943 153 S CA 0.665 58.873 58.200 0.013 0.000 1.266 153 S CB 0.483 63.691 63.200 0.015 0.000 1.152 153 S HN 0.667 8.986 8.310 0.014 0.000 0.386 154 S N 2.539 118.250 115.700 0.017 0.000 2.561 154 S HA 0.174 4.656 4.470 0.019 0.000 0.245 154 S C -1.280 173.330 174.600 0.017 0.000 1.001 154 S CA 0.255 58.466 58.200 0.019 0.000 1.002 154 S CB 0.601 63.815 63.200 0.024 0.000 0.805 154 S HN 0.145 8.466 8.310 0.018 0.000 0.458 155 E N -0.053 120.156 120.200 0.015 0.000 2.613 155 E HA -0.182 4.175 4.350 0.013 0.000 0.161 155 E C -0.948 175.662 176.600 0.017 0.000 1.664 155 E CA 0.446 56.855 56.400 0.015 0.000 0.661 155 E CB -0.826 28.883 29.700 0.014 0.000 1.098 155 E HN 0.230 8.512 8.360 0.014 0.086 0.364 156 S N 0.052 115.763 115.700 0.018 0.000 2.591 156 S HA -0.034 4.447 4.470 0.018 0.000 0.235 156 S C 0.087 174.703 174.600 0.026 0.000 1.074 156 S CA 1.383 59.594 58.200 0.020 0.000 0.925 156 S CB 0.558 63.769 63.200 0.018 0.000 0.818 156 S HN 0.173 8.494 8.310 0.018 0.000 0.535 157 R N -1.053 119.465 120.500 0.031 0.000 3.045 157 R HA 0.134 4.503 4.340 0.049 0.000 0.245 157 R C -1.883 174.444 176.300 0.045 0.000 1.333 157 R CA -0.144 55.984 56.100 0.046 0.000 1.036 157 R CB 1.796 32.130 30.300 0.057 0.000 1.340 157 R HN -0.285 8.001 8.270 0.027 0.000 0.488 158 S N -2.244 113.498 115.700 0.070 0.000 3.022 158 S HA 0.198 4.666 4.470 -0.003 0.000 0.247 158 S C -1.449 173.153 174.600 0.005 0.000 0.845 158 S CA 0.023 58.238 58.200 0.024 0.000 1.104 158 S CB 0.552 63.758 63.200 0.009 0.000 1.228 158 S HN 0.103 8.481 8.310 0.114 0.000 0.532 159 Y N 0.000 120.301 120.300 0.002 0.000 2.660 159 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 159 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 159 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 159 Y HN 0.000 8.368 8.280 0.147 0.000 0.758