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 2jqj_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 4.316 4.320 -0.006 0.000 0.191 19 K C 0.000 176.595 176.600 -0.008 0.000 0.988 19 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 19 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 20 R N 1.136 121.631 120.500 -0.008 0.000 2.140 20 R HA -0.000 4.333 4.340 -0.011 0.000 0.213 20 R C 0.256 176.550 176.300 -0.010 0.000 1.059 20 R CA 0.625 56.719 56.100 -0.010 0.000 1.000 20 R CB 0.524 30.819 30.300 -0.010 0.000 0.910 20 R HN 0.183 8.448 8.270 -0.007 0.000 0.455 21 Q N 0.650 120.444 119.800 -0.009 0.000 2.296 21 Q HA -0.003 4.331 4.340 -0.010 0.000 0.257 21 Q C -0.947 175.048 176.000 -0.008 0.000 0.942 21 Q CA -0.324 55.474 55.803 -0.009 0.000 0.939 21 Q CB 0.886 29.620 28.738 -0.008 0.000 1.198 21 Q HN -0.190 8.076 8.270 -0.008 0.000 0.429 22 Q N 2.724 122.519 119.800 -0.009 0.000 2.378 22 Q HA 0.217 4.553 4.340 -0.007 0.000 0.276 22 Q C -1.076 174.920 176.000 -0.007 0.000 1.083 22 Q CA -0.910 54.888 55.803 -0.008 0.000 0.856 22 Q CB 1.745 30.478 28.738 -0.008 0.000 1.383 22 Q HN 0.363 8.627 8.270 -0.010 0.000 0.458 23 R N 1.114 121.611 120.500 -0.005 0.000 2.577 23 R HA 0.075 4.412 4.340 -0.005 0.000 0.269 23 R C -0.625 175.673 176.300 -0.004 0.000 1.084 23 R CA -0.059 56.038 56.100 -0.005 0.000 1.163 23 R CB 0.792 31.090 30.300 -0.004 0.000 1.100 23 R HN 0.446 8.713 8.270 -0.005 0.000 0.547 24 S N -0.585 115.113 115.700 -0.004 0.000 3.654 24 S HA -0.298 4.171 4.470 -0.002 0.000 0.640 24 S C -1.589 173.009 174.600 -0.003 0.000 2.223 24 S CA 0.729 58.927 58.200 -0.002 0.000 2.391 24 S CB 0.263 63.463 63.200 -0.000 0.000 0.328 24 S HN 0.092 8.400 8.310 -0.004 0.000 1.790 25 N N 1.434 120.133 118.700 -0.002 0.000 2.529 25 N HA -0.027 4.710 4.740 -0.005 0.000 0.278 25 N C -0.481 175.026 175.510 -0.005 0.000 1.146 25 N CA 0.653 53.701 53.050 -0.003 0.000 0.980 25 N CB 0.401 38.888 38.487 -0.001 0.000 1.124 25 N HN 0.051 8.431 8.380 -0.000 0.000 0.458 26 K N 3.226 123.620 120.400 -0.010 0.000 2.259 26 K HA 0.286 4.600 4.320 -0.011 0.000 0.249 26 K C -1.883 174.705 176.600 -0.020 0.000 0.942 26 K CA -2.320 53.958 56.287 -0.015 0.000 0.816 26 K CB 0.242 32.730 32.500 -0.019 0.000 1.155 26 K HN 0.065 8.309 8.250 -0.010 0.000 0.428 27 P HA 0.113 4.519 4.420 -0.024 0.000 0.271 27 P C -1.588 175.678 177.300 -0.056 0.000 1.216 27 P CA -0.107 62.972 63.100 -0.036 0.000 0.776 27 P CB 1.128 32.802 31.700 -0.042 0.000 0.881 28 S N 1.582 117.251 115.700 -0.052 0.000 3.039 28 S HA -0.022 4.407 4.470 -0.068 0.000 0.251 28 S C 0.863 175.420 174.600 -0.070 0.000 1.064 28 S CA 0.927 59.092 58.200 -0.058 0.000 0.822 28 S CB 0.462 63.639 63.200 -0.037 0.000 0.802 28 S HN 0.288 8.575 8.310 -0.039 0.000 0.519 29 S N 0.862 116.533 115.700 -0.048 0.000 2.527 29 S HA 0.073 4.515 4.470 -0.048 0.000 0.227 29 S C -0.720 173.870 174.600 -0.017 0.000 1.059 29 S CA 0.785 58.964 58.200 -0.035 0.000 0.919 29 S CB 0.480 63.671 63.200 -0.015 0.000 0.805 29 S HN -0.176 8.113 8.310 -0.035 0.000 0.500 30 E N 0.881 121.076 120.200 -0.008 0.000 2.259 30 E HA 0.021 4.420 4.350 0.082 0.000 0.281 30 E C -0.279 176.343 176.600 0.036 0.000 1.027 30 E CA -0.511 55.911 56.400 0.038 0.000 0.838 30 E CB 0.393 30.110 29.700 0.027 0.000 1.066 30 E HN -0.147 8.202 8.360 -0.018 0.000 0.401 31 Y N 5.499 125.789 120.300 -0.016 0.000 2.285 31 Y HA -0.278 4.267 4.550 -0.009 0.000 0.227 31 Y C -0.126 175.770 175.900 -0.007 0.000 1.003 31 Y CA 2.589 60.682 58.100 -0.011 0.000 1.003 31 Y CB 0.583 39.036 38.460 -0.011 0.000 0.994 31 Y HN 0.306 8.786 8.280 0.333 0.000 0.500 32 T N -2.586 112.092 114.554 0.207 0.000 2.991 32 T HA 0.111 4.506 4.350 0.075 0.000 0.303 32 T C -1.261 173.481 174.700 0.071 0.000 1.015 32 T CA -1.118 61.046 62.100 0.107 0.000 1.007 32 T CB 1.584 70.515 68.868 0.105 0.000 1.034 32 T HN -0.271 8.128 8.240 0.265 0.000 0.446 33 C N 6.758 126.086 119.300 0.047 0.000 2.634 33 C HA -0.200 4.240 4.460 -0.032 0.000 0.418 33 C C -0.228 174.789 174.990 0.045 0.000 1.373 33 C CA 1.307 60.337 59.018 0.020 0.000 1.756 33 C CB -0.205 27.566 27.740 0.051 0.000 2.589 33 C HN 0.735 8.995 8.230 0.049 0.000 0.602 34 L N 6.555 127.792 121.223 0.023 0.000 2.658 34 L HA 0.307 4.700 4.340 0.088 0.000 0.222 34 L C -1.413 175.518 176.870 0.102 0.000 1.033 34 L CA 0.018 54.903 54.840 0.075 0.000 0.949 34 L CB 3.105 45.213 42.059 0.082 0.000 1.698 34 L HN -0.161 8.041 8.230 -0.047 0.000 0.498 35 G N -4.803 104.011 108.800 0.024 0.000 2.949 35 G HA2 0.515 4.636 3.960 0.107 0.000 0.285 35 G HA3 0.515 4.433 3.960 -0.070 0.000 0.285 35 G C -2.772 171.972 174.900 -0.259 0.000 1.395 35 G CA 0.069 45.156 45.100 -0.021 0.000 0.901 35 G HN -0.619 7.650 8.290 -0.035 0.000 0.519 36 H N -3.309 115.566 119.070 -0.325 0.000 3.008 36 H HA 0.892 5.531 4.556 -0.107 -0.148 0.354 36 H C -1.481 173.684 175.328 -0.271 0.000 1.252 36 H CA -0.685 55.238 56.048 -0.210 0.000 1.117 36 H CB 5.252 34.931 29.762 -0.139 0.000 1.857 36 H HN -0.104 7.955 8.280 -0.369 0.000 0.547 37 L N -0.636 120.591 121.223 0.007 0.000 2.372 37 L HA 0.431 4.964 4.340 0.052 -0.163 0.274 37 L C -0.966 175.933 176.870 0.048 0.000 0.988 37 L CA -0.274 54.589 54.840 0.039 0.000 0.833 37 L CB 1.639 43.700 42.059 0.005 0.000 1.236 37 L HN 0.965 9.096 8.230 0.036 0.120 0.410 38 V N 5.277 125.245 119.914 0.090 0.000 2.383 38 V HA 0.434 4.799 4.120 0.056 -0.211 0.275 38 V C -0.506 175.687 176.094 0.166 0.000 1.036 38 V CA -2.059 60.291 62.300 0.084 0.000 0.889 38 V CB 0.074 31.922 31.823 0.040 0.000 0.985 38 V HN 0.676 8.923 8.190 0.095 0.000 0.459 39 N N 7.664 126.452 118.700 0.147 0.000 2.444 39 N HA 0.195 5.259 4.740 0.329 -0.126 0.271 39 N C -0.781 174.805 175.510 0.127 0.000 1.069 39 N CA -0.136 53.036 53.050 0.202 0.000 0.965 39 N CB 1.004 39.593 38.487 0.170 0.000 1.092 39 N HN 1.010 9.328 8.380 0.091 0.117 0.476 40 L N 4.809 126.104 121.223 0.119 0.000 2.268 40 L HA 0.072 4.446 4.340 0.056 0.000 0.289 40 L C -1.268 175.640 176.870 0.064 0.000 1.064 40 L CA 0.203 55.084 54.840 0.069 0.000 0.824 40 L CB -0.272 41.814 42.059 0.044 0.000 1.202 40 L HN 0.248 8.566 8.230 0.148 0.000 0.433 41 I N 2.725 123.327 120.570 0.054 0.000 2.569 41 I HA 0.439 4.640 4.170 0.051 0.000 0.296 41 I C -1.944 174.193 176.117 0.033 0.000 1.028 41 I CA -3.445 57.884 61.300 0.048 0.000 1.082 41 I CB 2.830 40.861 38.000 0.053 0.000 1.264 41 I HN -0.335 7.904 8.210 0.048 0.000 0.429 42 P HA 0.038 4.469 4.420 0.017 0.000 0.263 42 P C -0.568 176.744 177.300 0.020 0.000 1.601 42 P CA 0.234 63.347 63.100 0.021 0.000 1.161 42 P CB -1.611 30.100 31.700 0.019 0.000 1.730 43 G N 3.433 112.243 108.800 0.018 0.000 2.672 43 G HA2 -0.156 3.812 3.960 0.013 0.000 0.197 43 G HA3 -0.156 3.814 3.960 0.017 0.000 0.197 43 G C -1.639 173.271 174.900 0.016 0.000 0.995 43 G CA -0.052 45.057 45.100 0.016 0.000 0.754 43 G HN 0.156 8.456 8.290 0.018 0.000 0.505 44 K N -2.281 118.130 120.400 0.020 0.000 2.999 44 K HA 0.130 4.459 4.320 0.015 0.000 0.295 44 K C -3.455 173.160 176.600 0.025 0.000 1.082 44 K CA -0.779 55.519 56.287 0.020 0.000 0.816 44 K CB 1.476 33.988 32.500 0.019 0.000 1.492 44 K HN -0.276 7.987 8.250 0.022 0.000 0.362 45 E N -2.266 117.948 120.200 0.024 0.000 2.416 45 E HA 0.609 5.114 4.350 0.040 -0.131 0.273 45 E C -1.387 175.229 176.600 0.028 0.000 0.935 45 E CA -1.689 54.729 56.400 0.030 0.000 0.784 45 E CB 2.863 32.577 29.700 0.023 0.000 1.301 45 E HN -0.003 8.368 8.360 0.018 0.000 0.454 46 Q N -0.127 119.694 119.800 0.035 0.000 2.305 46 Q HA 0.235 4.587 4.340 0.020 0.000 0.271 46 Q C -1.815 174.201 176.000 0.025 0.000 1.046 46 Q CA -0.323 55.496 55.803 0.027 0.000 0.798 46 Q CB 4.003 32.757 28.738 0.027 0.000 1.286 46 Q HN 0.022 8.320 8.270 0.047 0.000 0.435 47 K N 5.230 125.641 120.400 0.019 0.000 2.274 47 K HA 0.447 4.966 4.320 0.030 -0.181 0.262 47 K C -1.317 175.310 176.600 0.045 0.000 0.961 47 K CA -1.194 55.111 56.287 0.030 0.000 0.833 47 K CB 1.811 34.321 32.500 0.015 0.000 1.102 47 K HN 0.281 8.541 8.250 0.017 0.000 0.436 48 V N 6.377 126.313 119.914 0.036 0.000 2.495 48 V HA 0.222 4.354 4.120 0.019 0.000 0.298 48 V C -1.185 174.904 176.094 -0.008 0.000 1.031 48 V CA -3.085 59.218 62.300 0.005 0.000 0.871 48 V CB 2.746 34.524 31.823 -0.076 0.000 0.988 48 V HN 0.907 8.997 8.190 0.027 0.116 0.432 49 E N 6.526 126.688 120.200 -0.064 0.000 2.313 49 E HA 0.158 4.020 4.350 -1.013 -0.120 0.276 49 E C -1.452 174.985 176.600 -0.273 0.000 1.031 49 E CA -0.806 55.343 56.400 -0.419 0.000 0.857 49 E CB 0.495 30.019 29.700 -0.293 0.000 1.040 49 E HN 0.290 8.645 8.360 -0.009 0.000 0.408 50 I N 5.118 125.504 120.570 -0.307 0.000 2.433 50 I HA 0.303 4.438 4.170 -0.058 0.000 0.292 50 I C -1.493 174.591 176.117 -0.056 0.000 1.001 50 I CA -1.599 59.651 61.300 -0.084 0.000 1.119 50 I CB 2.817 40.870 38.000 0.089 0.000 1.289 50 I HN 0.958 8.732 8.210 -0.541 0.112 0.438 51 T N 5.368 119.912 114.554 -0.016 0.000 2.912 51 T HA 0.537 5.099 4.350 0.016 -0.202 0.280 51 T C 0.598 175.291 174.700 -0.012 0.000 0.989 51 T CA -2.412 59.695 62.100 0.011 0.000 0.995 51 T CB 1.664 70.570 68.868 0.063 0.000 1.077 51 T HN 0.046 8.277 8.240 -0.015 0.000 0.531 52 N N 1.085 119.772 118.700 -0.022 0.000 3.298 52 N HA -0.038 4.675 4.740 -0.045 0.000 0.292 52 N C 0.139 175.496 175.510 -0.255 0.000 1.271 52 N CA -0.316 52.691 53.050 -0.072 0.000 1.184 52 N CB -1.281 37.197 38.487 -0.015 0.000 1.452 52 N HN 0.045 8.442 8.380 0.028 0.000 0.534 53 R N -2.037 118.266 120.500 -0.328 0.000 2.356 53 R HA 0.046 3.800 4.340 -0.977 0.000 0.234 53 R C 0.428 176.517 176.300 -0.351 0.000 0.929 53 R CA 0.008 55.777 56.100 -0.553 0.000 1.084 53 R CB -0.272 29.761 30.300 -0.445 0.000 1.105 53 R HN -0.665 7.424 8.270 -0.203 0.059 0.515 54 N N -3.291 115.269 118.700 -0.233 0.000 2.804 54 N HA -0.428 4.453 4.740 -0.113 -0.210 0.220 54 N C -2.215 173.107 175.510 -0.313 0.000 0.878 54 N CA 3.624 56.558 53.050 -0.193 0.000 1.387 54 N CB 0.050 38.433 38.487 -0.173 0.000 0.940 54 N HN 0.056 8.230 8.380 -0.192 0.091 0.592 55 V N -1.458 118.272 119.914 -0.308 0.000 2.569 55 V HA 0.297 4.281 4.120 -0.459 -0.141 0.301 55 V C -1.785 174.208 176.094 -0.168 0.000 1.044 55 V CA -1.228 60.868 62.300 -0.341 0.000 0.874 55 V CB 2.713 34.323 31.823 -0.356 0.000 1.002 55 V HN 0.014 7.874 8.190 -0.269 0.169 0.424 56 T N 9.701 124.211 114.554 -0.072 0.000 2.779 56 T HA 0.310 4.704 4.350 -0.045 -0.071 0.280 56 T C -1.160 173.523 174.700 -0.028 0.000 0.987 56 T CA -0.949 61.147 62.100 -0.006 0.000 0.966 56 T CB 1.750 70.684 68.868 0.109 0.000 0.933 56 T HN 1.106 9.196 8.240 -0.043 0.124 0.442 57 T N 6.250 120.758 114.554 -0.077 0.000 2.829 57 T HA 0.419 4.676 4.350 -0.155 0.000 0.282 57 T C -1.315 173.299 174.700 -0.144 0.000 0.990 57 T CA -1.173 60.843 62.100 -0.139 0.000 1.028 57 T CB 1.102 69.859 68.868 -0.186 0.000 0.951 57 T HN 0.605 8.861 8.240 -0.074 -0.060 0.460 58 I N 4.577 125.021 120.570 -0.210 0.000 2.439 58 I HA 0.853 5.181 4.170 -0.173 -0.262 0.285 58 I C -0.716 175.281 176.117 -0.200 0.000 1.021 58 I CA -1.217 59.938 61.300 -0.241 0.000 1.091 58 I CB 1.878 39.624 38.000 -0.422 0.000 1.242 58 I HN 0.115 8.179 8.210 -0.242 0.000 0.439 59 G N 4.787 113.515 108.800 -0.120 0.000 2.348 59 G HA2 0.159 4.205 3.960 0.046 0.000 0.296 59 G HA3 0.159 4.338 3.960 -0.073 -0.263 0.296 59 G C -1.827 173.051 174.900 -0.036 0.000 1.258 59 G CA 0.961 46.035 45.100 -0.044 0.000 0.868 59 G HN -0.254 7.966 8.290 -0.118 0.000 0.488 60 R N -1.070 119.415 120.500 -0.026 0.000 2.161 60 R HA -0.084 4.251 4.340 -0.008 0.000 0.213 60 R C -0.135 176.142 176.300 -0.040 0.000 1.055 60 R CA 1.167 57.255 56.100 -0.019 0.000 0.996 60 R CB 0.447 30.745 30.300 -0.004 0.000 0.901 60 R HN -0.036 8.219 8.270 -0.024 0.000 0.456 61 S N -1.897 113.761 115.700 -0.071 0.000 2.544 61 S HA -0.100 4.338 4.470 -0.054 0.000 0.290 61 S C 1.423 175.974 174.600 -0.080 0.000 1.276 61 S CA 0.540 58.689 58.200 -0.084 0.000 1.075 61 S CB 0.596 63.706 63.200 -0.150 0.000 0.849 61 S HN -0.162 8.096 8.310 -0.086 0.000 0.494 62 R N 6.841 127.307 120.500 -0.056 0.000 2.193 62 R HA -0.201 4.112 4.340 -0.045 0.000 0.229 62 R C 0.788 177.055 176.300 -0.056 0.000 1.110 62 R CA 2.067 58.139 56.100 -0.047 0.000 0.988 62 R CB -0.246 30.036 30.300 -0.030 0.000 0.871 62 R HN 0.627 8.871 8.270 -0.044 0.000 0.458 63 S N -2.344 113.313 115.700 -0.072 0.000 2.423 63 S HA -0.093 4.347 4.470 -0.051 0.000 0.231 63 S C 0.290 174.832 174.600 -0.096 0.000 1.014 63 S CA 1.747 59.902 58.200 -0.075 0.000 0.965 63 S CB 0.436 63.586 63.200 -0.083 0.000 0.785 63 S HN -0.552 7.671 8.310 -0.077 0.041 0.495 64 C N -0.066 119.157 119.300 -0.129 0.000 2.702 64 C HA -0.347 4.014 4.460 -0.165 0.000 0.411 64 C C 0.366 175.299 174.990 -0.095 0.000 1.286 64 C CA 1.728 60.661 59.018 -0.142 0.000 1.979 64 C CB 0.856 28.498 27.740 -0.164 0.000 2.728 64 C HN -0.500 7.508 8.230 -0.134 0.142 0.652 65 D N 1.516 121.865 120.400 -0.086 0.000 2.117 65 D HA -0.213 4.400 4.640 -0.045 0.000 0.197 65 D C -0.515 175.749 176.300 -0.060 0.000 0.987 65 D CA 2.375 56.341 54.000 -0.056 0.000 0.829 65 D CB 0.706 41.484 40.800 -0.038 0.000 0.961 65 D HN 0.088 8.415 8.370 -0.100 -0.017 0.460 66 V N -0.618 119.248 119.914 -0.078 0.000 2.409 66 V HA 0.145 4.208 4.120 -0.093 0.000 0.290 66 V C -1.747 174.284 176.094 -0.105 0.000 1.017 66 V CA -0.663 61.575 62.300 -0.103 0.000 0.841 66 V CB 1.917 33.652 31.823 -0.147 0.000 1.003 66 V HN 0.384 8.406 8.190 -0.084 0.118 0.426 67 I N 8.507 129.028 120.570 -0.082 0.000 2.291 67 I HA 0.415 4.790 4.170 -0.062 -0.242 0.292 67 I C -0.142 175.951 176.117 -0.040 0.000 1.064 67 I CA -1.475 59.790 61.300 -0.058 0.000 1.269 67 I CB 0.681 38.655 38.000 -0.043 0.000 1.418 67 I HN 0.286 8.451 8.210 -0.075 0.000 0.485 68 L N 8.895 130.108 121.223 -0.017 0.000 2.425 68 L HA 0.058 4.408 4.340 0.016 0.000 0.225 68 L C -0.207 176.689 176.870 0.043 0.000 1.222 68 L CA 0.778 55.638 54.840 0.033 0.000 0.832 68 L CB 0.834 42.957 42.059 0.106 0.000 1.238 68 L HN -0.178 8.039 8.230 -0.021 0.000 0.533 69 S N -1.123 114.619 115.700 0.071 0.000 2.078 69 S HA 0.115 4.611 4.470 0.043 0.000 0.168 69 S C -1.024 173.619 174.600 0.072 0.000 1.542 69 S CA -0.477 57.758 58.200 0.059 0.000 1.223 69 S CB 0.360 63.592 63.200 0.054 0.000 1.152 69 S HN 0.377 8.747 8.310 0.101 0.000 0.452 70 E N 1.490 121.734 120.200 0.073 0.000 2.266 70 E HA 0.344 4.737 4.350 0.071 0.000 0.268 70 E C -0.778 175.852 176.600 0.050 0.000 0.879 70 E CA -2.609 53.835 56.400 0.074 0.000 0.762 70 E CB 3.202 32.965 29.700 0.105 0.000 1.199 70 E HN -0.244 8.156 8.360 0.067 0.000 0.422 71 P HA -0.029 4.406 4.420 0.025 0.000 0.226 71 P C -0.858 176.456 177.300 0.023 0.000 1.153 71 P CA 1.427 64.544 63.100 0.029 0.000 0.777 71 P CB 0.338 32.054 31.700 0.027 0.000 0.794 72 D N -2.452 117.963 120.400 0.025 0.000 2.740 72 D HA 0.152 4.795 4.640 0.005 0.000 0.301 72 D C -1.669 174.628 176.300 -0.004 0.000 1.408 72 D CA -0.288 53.718 54.000 0.009 0.000 0.808 72 D CB 0.056 40.861 40.800 0.007 0.000 1.128 72 D HN -0.525 8.031 8.370 0.037 -0.164 0.465 73 I N 1.167 121.746 120.570 0.015 0.000 2.533 73 I HA -0.110 4.062 4.170 0.004 0.000 0.284 73 I C -0.468 175.619 176.117 -0.051 0.000 1.109 73 I CA -0.073 61.237 61.300 0.017 0.000 1.412 73 I CB 1.480 39.537 38.000 0.096 0.000 1.396 73 I HN -0.847 7.380 8.210 0.029 0.000 0.543 74 S N 8.669 124.239 115.700 -0.216 0.000 2.546 74 S HA -0.109 4.302 4.470 -0.098 0.000 0.290 74 S C 0.348 174.930 174.600 -0.030 0.000 1.290 74 S CA 1.058 59.151 58.200 -0.178 0.000 1.069 74 S CB 0.854 63.827 63.200 -0.379 0.000 0.846 74 S HN 0.162 8.209 8.310 -0.437 0.000 0.495 75 T N 4.963 119.539 114.554 0.037 0.000 2.746 75 T HA -0.264 4.145 4.350 -0.051 -0.089 0.267 75 T C 1.424 176.070 174.700 -0.089 0.000 1.039 75 T CA 4.037 66.140 62.100 0.005 0.000 1.142 75 T CB 0.138 69.060 68.868 0.091 0.000 0.866 75 T HN 0.268 8.545 8.240 0.060 0.000 0.444 76 F N -3.595 116.332 119.950 -0.039 0.000 2.660 76 F HA 0.167 4.668 4.527 -0.042 0.000 0.302 76 F C 0.761 176.550 175.800 -0.018 0.000 1.103 76 F CA -1.346 56.633 58.000 -0.036 0.000 1.340 76 F CB -1.449 37.530 39.000 -0.034 0.000 1.048 76 F HN -0.163 8.372 8.300 0.393 0.000 0.551 77 H N 2.181 121.249 119.070 -0.003 0.000 2.237 77 H HA -0.506 4.045 4.556 -0.009 0.000 0.266 77 H C -0.360 174.894 175.328 -0.123 0.000 1.136 77 H CA 2.991 58.991 56.048 -0.080 0.000 1.236 77 H CB 0.552 30.192 29.762 -0.204 0.000 1.480 77 H HN -0.706 7.421 8.280 0.117 0.223 0.570 78 A N -6.486 116.244 122.820 -0.150 0.000 2.609 78 A HA 0.241 4.501 4.320 -0.100 0.000 0.291 78 A C -2.740 174.629 177.584 -0.357 0.000 1.096 78 A CA -0.589 51.289 52.037 -0.266 0.000 0.684 78 A CB 3.612 22.396 19.000 -0.359 0.000 1.282 78 A HN -0.758 7.258 8.150 -0.224 0.000 0.412 79 E N -1.349 118.640 120.200 -0.352 0.000 2.272 79 E HA 1.008 5.421 4.350 -0.238 -0.206 0.269 79 E C -1.694 174.717 176.600 -0.316 0.000 0.877 79 E CA -1.663 54.585 56.400 -0.253 0.000 0.755 79 E CB 4.303 33.974 29.700 -0.048 0.000 1.192 79 E HN -0.246 7.928 8.360 -0.310 0.000 0.422 80 F N 1.502 121.493 119.950 0.068 0.000 2.482 80 F HA 0.622 5.438 4.527 0.137 -0.207 0.331 80 F C -0.098 175.749 175.800 0.078 0.000 1.115 80 F CA -2.295 55.758 58.000 0.089 0.000 0.955 80 F CB 2.993 42.008 39.000 0.025 0.000 1.136 80 F HN 0.911 9.114 8.300 0.041 0.122 0.452 81 H N 4.307 123.481 119.070 0.174 0.000 2.652 81 H HA 0.363 5.170 4.556 0.051 -0.221 0.298 81 H C -1.495 173.862 175.328 0.048 0.000 1.076 81 H CA -0.820 55.274 56.048 0.077 0.000 1.360 81 H CB 1.416 31.210 29.762 0.055 0.000 1.421 81 H HN 0.179 8.757 8.280 0.496 0.000 0.464 82 L N 6.222 127.480 121.223 0.059 0.000 2.277 82 L HA 0.342 4.847 4.340 0.048 -0.136 0.284 82 L C -1.748 175.132 176.870 0.016 0.000 1.028 82 L CA -1.268 53.593 54.840 0.034 0.000 0.835 82 L CB 1.563 43.633 42.059 0.019 0.000 1.215 82 L HN 0.508 8.608 8.230 -0.023 0.116 0.425 83 L N 1.559 122.803 121.223 0.035 0.000 2.362 83 L HA 0.627 4.970 4.340 0.006 0.000 0.271 83 L C -1.885 174.992 176.870 0.012 0.000 1.002 83 L CA -1.358 53.496 54.840 0.022 0.000 0.818 83 L CB 3.254 45.337 42.059 0.041 0.000 1.298 83 L HN -0.273 7.985 8.230 0.046 0.000 0.420 84 Q N 3.781 123.585 119.800 0.007 0.000 2.331 84 Q HA 0.327 4.663 4.340 -0.006 0.000 0.267 84 Q C -1.286 174.718 176.000 0.007 0.000 1.006 84 Q CA -0.885 54.921 55.803 0.004 0.000 0.818 84 Q CB 2.084 30.829 28.738 0.011 0.000 1.276 84 Q HN 0.179 8.453 8.270 0.006 0.000 0.450 85 M N 7.293 126.895 119.600 0.004 0.000 2.550 85 M HA 0.349 4.835 4.480 0.010 0.000 0.292 85 M C -2.594 173.713 176.300 0.012 0.000 1.221 85 M CA -0.402 54.903 55.300 0.009 0.000 0.873 85 M CB 3.938 36.543 32.600 0.009 0.000 1.727 85 M HN 0.283 8.570 8.290 -0.005 0.000 0.459 86 D N 2.615 123.023 120.400 0.013 0.000 2.303 86 D HA 0.144 4.800 4.640 0.025 0.000 0.236 86 D C -1.637 174.675 176.300 0.019 0.000 1.068 86 D CA -0.997 53.013 54.000 0.016 0.000 0.830 86 D CB 0.720 41.522 40.800 0.004 0.000 1.109 86 D HN 0.101 8.477 8.370 0.011 0.000 0.496 87 V N 3.748 123.682 119.914 0.033 0.000 2.483 87 V HA 0.236 4.370 4.120 0.024 0.000 0.297 87 V C -0.474 175.649 176.094 0.048 0.000 1.027 87 V CA -1.110 61.211 62.300 0.035 0.000 0.855 87 V CB 1.616 33.460 31.823 0.035 0.000 0.995 87 V HN -0.426 7.793 8.190 0.048 0.000 0.424 88 D N 7.936 128.355 120.400 0.032 0.000 3.671 88 D HA -0.361 4.293 4.640 0.024 0.000 0.204 88 D C -0.323 175.985 176.300 0.014 0.000 1.267 88 D CA 2.648 56.668 54.000 0.034 0.000 2.305 88 D CB -0.561 40.276 40.800 0.063 0.000 1.237 88 D HN 0.731 9.114 8.370 0.022 0.000 0.443 89 N N -3.333 115.375 118.700 0.014 0.000 2.403 89 N HA -0.114 4.572 4.740 -0.090 0.000 0.321 89 N C -1.143 174.273 175.510 -0.157 0.000 0.721 89 N CA 1.020 54.016 53.050 -0.090 0.000 0.574 89 N CB 1.742 40.145 38.487 -0.141 0.000 2.381 89 N HN 0.003 8.336 8.380 0.061 0.084 1.152 90 F N 2.053 122.002 119.950 -0.002 0.000 2.410 90 F HA 0.123 4.648 4.527 -0.002 0.000 0.348 90 F C -0.860 174.932 175.800 -0.012 0.000 1.106 90 F CA -0.760 57.237 58.000 -0.004 0.000 1.163 90 F CB 1.196 40.195 39.000 -0.002 0.000 1.129 90 F HN -0.483 7.952 8.300 0.224 0.000 0.516 91 Q N 3.249 123.152 119.800 0.171 0.000 2.286 91 Q HA 0.239 4.757 4.340 0.059 -0.143 0.257 91 Q C -0.553 175.479 176.000 0.054 0.000 0.941 91 Q CA -0.322 55.530 55.803 0.082 0.000 0.912 91 Q CB 0.728 29.495 28.738 0.048 0.000 1.192 91 Q HN 0.296 8.673 8.270 0.179 0.000 0.410 92 R N 3.262 123.763 120.500 0.002 0.000 2.589 92 R HA 0.331 4.598 4.340 -0.122 0.000 0.293 92 R C -1.415 174.814 176.300 -0.117 0.000 0.963 92 R CA -1.556 54.497 56.100 -0.079 0.000 0.905 92 R CB 2.325 32.591 30.300 -0.055 0.000 1.144 92 R HN 0.365 8.642 8.270 0.012 0.000 0.459 93 N N 1.098 119.644 118.700 -0.256 0.000 2.361 93 N HA 0.678 5.539 4.740 -0.086 -0.173 0.302 93 N C -1.847 173.561 175.510 -0.170 0.000 1.074 93 N CA -0.484 52.451 53.050 -0.191 0.000 0.850 93 N CB 3.117 41.506 38.487 -0.165 0.000 1.228 93 N HN 0.246 8.363 8.380 -0.438 0.000 0.491 94 L N 1.622 122.828 121.223 -0.028 0.000 2.408 94 L HA 0.358 4.741 4.340 0.072 0.000 0.268 94 L C -2.269 174.630 176.870 0.048 0.000 0.986 94 L CA -0.661 54.200 54.840 0.035 0.000 0.820 94 L CB 4.234 46.312 42.059 0.032 0.000 1.303 94 L HN -0.266 7.957 8.230 -0.011 0.000 0.411 95 I N 2.747 123.338 120.570 0.035 0.000 2.493 95 I HA 0.687 5.138 4.170 0.026 -0.266 0.298 95 I C -1.255 174.905 176.117 0.071 0.000 0.998 95 I CA -2.184 59.103 61.300 -0.021 0.000 1.137 95 I CB 2.644 40.449 38.000 -0.325 0.000 1.310 95 I HN -0.130 8.122 8.210 0.069 0.000 0.445 96 N N 4.862 123.663 118.700 0.169 0.000 2.342 96 N HA 0.690 5.730 4.740 0.182 -0.191 0.293 96 N C -0.909 174.810 175.510 0.347 0.000 1.026 96 N CA -0.707 52.462 53.050 0.199 0.000 0.857 96 N CB 3.542 42.085 38.487 0.093 0.000 1.256 96 N HN -0.217 8.289 8.380 0.209 0.000 0.484 97 V N 4.632 124.747 119.914 0.335 0.000 2.407 97 V HA 0.112 4.501 4.120 0.448 0.000 0.278 97 V C -1.297 174.875 176.094 0.129 0.000 1.037 97 V CA -0.654 61.848 62.300 0.337 0.000 0.900 97 V CB 0.259 32.270 31.823 0.314 0.000 0.983 97 V HN 0.704 8.959 8.190 0.301 0.115 0.459 98 I N 6.443 127.008 120.570 -0.009 0.000 2.582 98 I HA 0.234 4.419 4.170 0.025 0.000 0.292 98 I C -1.959 174.138 176.117 -0.033 0.000 1.066 98 I CA -0.952 60.341 61.300 -0.012 0.000 1.053 98 I CB 3.868 41.859 38.000 -0.014 0.000 1.241 98 I HN -0.385 7.731 8.210 -0.157 0.000 0.421 99 D N 4.829 125.232 120.400 0.005 0.000 2.308 99 D HA 0.325 4.983 4.640 0.030 0.000 0.242 99 D C -0.969 175.344 176.300 0.022 0.000 1.059 99 D CA 0.011 54.023 54.000 0.019 0.000 0.830 99 D CB 2.457 43.267 40.800 0.017 0.000 1.161 99 D HN 0.322 8.701 8.370 0.015 0.000 0.494 100 K N 1.103 121.524 120.400 0.035 0.000 2.932 100 K HA 0.277 4.607 4.320 0.015 0.000 0.194 100 K C -1.003 175.618 176.600 0.033 0.000 1.132 100 K CA 0.014 56.318 56.287 0.029 0.000 1.071 100 K CB 0.275 32.795 32.500 0.033 0.000 0.727 100 K HN 0.301 8.583 8.250 0.053 0.000 0.441 101 S N 0.352 116.079 115.700 0.045 0.000 2.806 101 S HA 0.227 4.704 4.470 0.010 0.000 0.306 101 S C -0.771 173.835 174.600 0.010 0.000 1.167 101 S CA -0.686 57.535 58.200 0.034 0.000 0.847 101 S CB 2.202 65.445 63.200 0.072 0.000 1.216 101 S HN -0.529 7.812 8.310 0.052 0.000 0.532 102 R N 1.200 121.690 120.500 -0.016 0.000 2.698 102 R HA 0.237 4.567 4.340 -0.018 0.000 0.422 102 R C -0.746 175.531 176.300 -0.037 0.000 1.073 102 R CA 0.227 56.313 56.100 -0.024 0.000 1.054 102 R CB 0.100 30.386 30.300 -0.025 0.000 1.373 102 R HN 0.524 8.774 8.270 -0.032 0.000 0.593 103 N N -0.412 118.260 118.700 -0.046 0.000 2.454 103 N HA -0.007 4.697 4.740 -0.059 0.000 0.177 103 N C -0.929 174.586 175.510 0.008 0.000 1.049 103 N CA -0.332 52.680 53.050 -0.063 0.000 0.887 103 N CB 0.712 39.039 38.487 -0.267 0.000 1.095 103 N HN 0.096 8.465 8.380 -0.018 0.000 0.446 104 G N -1.007 107.795 108.800 0.002 0.000 3.306 104 G HA2 -0.188 3.591 3.960 -0.303 0.000 0.672 104 G HA3 -0.188 3.678 3.960 -0.157 0.000 0.672 104 G C -2.392 172.361 174.900 -0.245 0.000 1.212 104 G CA -0.314 44.675 45.100 -0.184 0.000 1.150 104 G HN -0.157 8.153 8.290 0.032 0.000 0.509 105 T N 5.766 120.043 114.554 -0.461 0.000 2.809 105 T HA 0.691 4.944 4.350 -0.409 -0.148 0.284 105 T C -1.404 172.876 174.700 -0.700 0.000 0.992 105 T CA -0.600 61.222 62.100 -0.462 0.000 0.957 105 T CB 2.293 71.057 68.868 -0.174 0.000 0.942 105 T HN -0.194 7.755 8.240 -0.485 0.000 0.439 106 F N 6.843 126.622 119.950 -0.285 0.000 2.445 106 F HA 0.339 4.847 4.527 -0.187 -0.093 0.348 106 F C -1.822 173.770 175.800 -0.347 0.000 1.125 106 F CA -1.378 56.474 58.000 -0.246 0.000 0.983 106 F CB 2.337 41.234 39.000 -0.172 0.000 1.198 106 F HN 0.807 8.857 8.300 -0.416 0.000 0.436 107 I N 2.442 122.916 120.570 -0.159 0.000 2.441 107 I HA 0.436 4.421 4.170 -0.308 0.000 0.295 107 I C -0.182 175.794 176.117 -0.233 0.000 0.994 107 I CA -2.519 58.608 61.300 -0.289 0.000 1.144 107 I CB 3.075 40.814 38.000 -0.434 0.000 1.314 107 I HN 0.319 8.467 8.210 -0.102 0.000 0.445 108 N N 9.094 127.672 118.700 -0.203 0.000 2.725 108 N HA -0.345 4.332 4.740 -0.105 0.000 0.249 108 N C -0.266 175.196 175.510 -0.081 0.000 1.103 108 N CA 1.342 54.320 53.050 -0.121 0.000 0.707 108 N CB -0.864 37.571 38.487 -0.087 0.000 1.043 108 N HN 1.094 9.340 8.380 -0.223 0.000 0.553 109 G N -4.918 103.826 108.800 -0.094 0.000 2.168 109 G HA2 -0.488 3.399 3.960 -0.121 0.000 0.263 109 G HA3 -0.488 3.418 3.960 -0.089 0.000 0.263 109 G C -1.277 173.569 174.900 -0.090 0.000 0.977 109 G CA 0.430 45.471 45.100 -0.097 0.000 0.659 109 G HN 0.631 8.830 8.290 -0.113 0.023 0.533 110 N N -0.284 118.397 118.700 -0.032 0.000 2.262 110 N HA 0.173 4.902 4.740 -0.018 0.000 0.295 110 N C -1.947 173.654 175.510 0.150 0.000 1.161 110 N CA -0.607 52.459 53.050 0.026 0.000 0.767 110 N CB 3.233 41.744 38.487 0.040 0.000 1.499 110 N HN -0.120 8.036 8.380 -0.042 0.198 0.476 111 R N 1.457 122.105 120.500 0.248 0.000 2.543 111 R HA -0.079 4.501 4.340 0.399 0.000 0.277 111 R C -0.254 176.122 176.300 0.126 0.000 1.074 111 R CA 0.378 56.660 56.100 0.303 0.000 1.076 111 R CB 0.628 31.135 30.300 0.345 0.000 0.993 111 R HN 0.180 8.554 8.270 0.172 0.000 0.459 112 L N 5.791 127.043 121.223 0.048 0.000 2.367 112 L HA -0.057 4.360 4.340 0.128 0.000 0.275 112 L C -0.301 176.616 176.870 0.077 0.000 1.129 112 L CA 0.289 55.169 54.840 0.067 0.000 0.839 112 L CB 0.833 42.901 42.059 0.016 0.000 1.133 112 L HN 0.055 8.278 8.230 -0.013 0.000 0.453 113 V N -0.553 119.426 119.914 0.107 0.000 3.307 113 V HA 0.148 4.302 4.120 0.056 0.000 0.244 113 V C -0.268 175.862 176.094 0.061 0.000 1.196 113 V CA 0.601 62.945 62.300 0.073 0.000 1.132 113 V CB 0.842 32.705 31.823 0.067 0.000 0.875 113 V HN 0.125 8.410 8.190 0.158 0.000 0.468 114 K N 0.637 121.086 120.400 0.081 0.000 2.416 114 K HA 0.241 4.582 4.320 0.035 0.000 0.244 114 K C -0.824 175.815 176.600 0.065 0.000 1.044 114 K CA -0.536 55.784 56.287 0.055 0.000 0.972 114 K CB 1.233 33.753 32.500 0.033 0.000 1.286 114 K HN -0.561 7.763 8.250 0.123 0.000 0.500 115 K N -1.334 119.090 120.400 0.040 0.000 2.758 115 K HA 0.168 4.516 4.320 0.047 0.000 0.208 115 K C -1.187 175.427 176.600 0.024 0.000 1.091 115 K CA -0.087 56.220 56.287 0.033 0.000 1.059 115 K CB 0.513 33.020 32.500 0.011 0.000 0.801 115 K HN 0.121 8.385 8.250 0.024 0.000 0.470 116 D N -1.366 119.061 120.400 0.045 0.000 3.220 116 D HA 0.034 4.685 4.640 0.019 0.000 0.309 116 D C -1.965 174.367 176.300 0.052 0.000 1.276 116 D CA 0.068 54.084 54.000 0.026 0.000 0.736 116 D CB 0.150 40.941 40.800 -0.015 0.000 1.304 116 D HN -0.548 7.794 8.370 0.065 0.067 0.582 117 Y N 0.967 121.278 120.300 0.018 0.000 2.319 117 Y HA -0.009 4.554 4.550 0.022 0.000 0.328 117 Y C -1.395 174.530 175.900 0.041 0.000 1.133 117 Y CA 0.559 58.678 58.100 0.032 0.000 1.265 117 Y CB 1.933 40.420 38.460 0.045 0.000 1.218 117 Y HN -0.660 7.763 8.280 0.238 0.000 0.508 118 I N 7.343 128.049 120.570 0.227 0.000 2.304 118 I HA 0.218 4.599 4.170 0.162 -0.113 0.291 118 I C -1.843 174.446 176.117 0.287 0.000 1.018 118 I CA -1.779 59.636 61.300 0.191 0.000 1.260 118 I CB 1.102 39.139 38.000 0.061 0.000 1.390 118 I HN 0.178 8.337 8.210 -0.086 0.000 0.475 119 L N 10.574 131.905 121.223 0.180 0.000 2.309 119 L HA 0.454 5.019 4.340 0.131 -0.146 0.282 119 L C -2.040 174.882 176.870 0.088 0.000 1.036 119 L CA -1.471 53.420 54.840 0.086 0.000 0.806 119 L CB 2.403 44.413 42.059 -0.082 0.000 1.220 119 L HN 1.050 9.257 8.230 0.143 0.109 0.429 120 K N 1.737 122.202 120.400 0.109 0.000 2.372 120 K HA 0.538 5.076 4.320 0.364 0.000 0.251 120 K C -1.259 175.366 176.600 0.042 0.000 1.055 120 K CA -2.768 53.634 56.287 0.192 0.000 0.879 120 K CB 3.862 36.476 32.500 0.191 0.000 1.384 120 K HN -0.580 8.111 8.250 0.084 -0.390 0.465 121 N N -0.504 118.068 118.700 -0.214 0.000 2.345 121 N HA -0.324 4.229 4.740 -0.512 -0.120 0.243 121 N C 1.310 176.734 175.510 -0.143 0.000 1.246 121 N CA 0.910 53.692 53.050 -0.446 0.000 0.863 121 N CB -0.244 37.868 38.487 -0.625 0.000 1.096 121 N HN -0.271 8.066 8.380 -0.071 0.000 0.446 122 G N 1.460 110.187 108.800 -0.121 0.000 2.246 122 G HA2 -0.446 3.478 3.960 -0.060 0.000 0.273 122 G HA3 -0.446 3.480 3.960 -0.056 0.000 0.273 122 G C -0.899 173.987 174.900 -0.024 0.000 1.055 122 G CA 0.511 45.576 45.100 -0.060 0.000 0.851 122 G HN 0.143 8.330 8.290 -0.172 0.000 0.500 123 D N 0.718 121.119 120.400 0.001 0.000 2.217 123 D HA 0.214 4.839 4.640 -0.024 0.000 0.243 123 D C -1.426 174.851 176.300 -0.037 0.000 1.054 123 D CA -0.463 53.528 54.000 -0.014 0.000 0.838 123 D CB 2.217 43.009 40.800 -0.014 0.000 1.162 123 D HN -0.560 7.829 8.370 0.031 0.000 0.472 124 R N 3.305 123.754 120.500 -0.086 0.000 2.265 124 R HA 0.355 4.769 4.340 -0.123 -0.148 0.319 124 R C -0.956 175.195 176.300 -0.249 0.000 1.006 124 R CA 0.084 56.100 56.100 -0.140 0.000 0.880 124 R CB 1.246 31.478 30.300 -0.113 0.000 1.077 124 R HN 0.510 8.732 8.270 -0.080 0.000 0.454 125 I N 5.093 125.409 120.570 -0.423 0.000 2.509 125 I HA 0.282 4.168 4.170 -0.473 0.000 0.293 125 I C -1.873 173.764 176.117 -0.799 0.000 1.020 125 I CA -0.812 60.117 61.300 -0.619 0.000 1.088 125 I CB 2.918 40.549 38.000 -0.615 0.000 1.267 125 I HN 0.786 8.721 8.210 -0.458 0.000 0.430 126 V N 4.965 124.487 119.914 -0.652 0.000 2.487 126 V HA 0.741 4.853 4.120 -0.380 -0.219 0.298 126 V C -1.299 174.465 176.094 -0.549 0.000 1.028 126 V CA -2.238 59.804 62.300 -0.431 0.000 0.860 126 V CB 1.565 33.316 31.823 -0.120 0.000 0.991 126 V HN 0.784 8.611 8.190 -0.606 0.000 0.427 127 F N 5.607 125.505 119.950 -0.087 0.000 2.477 127 F HA 0.378 4.796 4.527 -0.182 0.000 0.335 127 F C 0.140 176.013 175.800 0.121 0.000 1.130 127 F CA -1.614 56.310 58.000 -0.127 0.000 0.948 127 F CB 2.678 41.473 39.000 -0.342 0.000 1.154 127 F HN 0.880 9.092 8.300 0.035 0.109 0.439 128 G N 4.732 113.791 108.800 0.432 0.000 2.199 128 G HA2 -0.489 3.653 3.960 0.303 0.000 0.254 128 G HA3 -0.489 3.696 3.960 0.375 0.000 0.254 128 G C -0.283 174.745 174.900 0.213 0.000 0.982 128 G CA 0.444 45.752 45.100 0.345 0.000 0.632 128 G HN 0.798 9.341 8.290 0.421 0.000 0.529 129 K N -2.455 118.070 120.400 0.208 0.000 3.338 129 K HA -0.259 4.233 4.320 0.287 0.000 0.292 129 K C -1.129 175.559 176.600 0.148 0.000 1.268 129 K CA 0.899 57.318 56.287 0.221 0.000 0.853 129 K CB -0.811 31.830 32.500 0.236 0.000 1.342 129 K HN 0.223 8.503 8.250 0.194 0.086 0.501 130 S N -3.737 112.048 115.700 0.142 0.000 3.369 130 S HA 0.069 4.593 4.470 0.090 0.000 0.251 130 S C 0.469 175.143 174.600 0.124 0.000 1.093 130 S CA 0.969 59.238 58.200 0.115 0.000 0.952 130 S CB 1.764 65.033 63.200 0.115 0.000 0.965 130 S HN -0.376 8.008 8.310 0.165 0.025 0.436 131 C N 6.726 126.131 119.300 0.175 0.000 2.416 131 C HA 0.094 4.678 4.460 0.207 0.000 0.355 131 C C -1.543 173.546 174.990 0.166 0.000 1.211 131 C CA 0.428 59.584 59.018 0.230 0.000 1.699 131 C CB -1.303 26.640 27.740 0.339 0.000 2.310 131 C HN -0.370 7.982 8.230 0.203 0.000 0.539 132 S N 5.427 121.196 115.700 0.114 0.000 2.519 132 S HA 0.963 5.493 4.470 -0.300 -0.240 0.309 132 S C -1.561 173.069 174.600 0.050 0.000 1.100 132 S CA -1.716 56.443 58.200 -0.068 0.000 1.059 132 S CB 1.956 65.120 63.200 -0.059 0.000 1.008 132 S HN 0.200 8.600 8.310 0.150 0.000 0.478 133 F N 3.236 123.223 119.950 0.062 0.000 2.599 133 F HA 0.901 5.563 4.527 0.044 -0.108 0.311 133 F C -3.071 172.754 175.800 0.043 0.000 1.076 133 F CA -2.650 55.386 58.000 0.059 0.000 0.937 133 F CB 3.210 42.266 39.000 0.092 0.000 1.282 133 F HN 0.701 8.433 8.300 -0.946 0.000 0.460 134 L N 0.257 121.618 121.223 0.230 0.000 2.307 134 L HA 0.885 5.484 4.340 0.076 -0.213 0.284 134 L C -2.059 174.924 176.870 0.189 0.000 1.023 134 L CA -1.774 53.145 54.840 0.131 0.000 0.810 134 L CB 3.514 45.600 42.059 0.044 0.000 1.231 134 L HN 0.880 9.148 8.230 0.242 0.107 0.423 135 F N 8.589 128.552 119.950 0.021 0.000 2.399 135 F HA 0.700 5.389 4.527 0.026 -0.147 0.334 135 F C -2.082 173.637 175.800 -0.135 0.000 1.097 135 F CA -1.767 56.218 58.000 -0.024 0.000 1.076 135 F CB 3.385 42.350 39.000 -0.058 0.000 1.162 135 F HN 0.677 9.112 8.300 0.225 0.000 0.495 136 K N 4.507 124.366 120.400 -0.903 0.000 2.556 136 K HA 0.268 4.172 4.320 -0.694 0.000 0.274 136 K C -2.390 173.712 176.600 -0.831 0.000 0.966 136 K CA -1.348 54.496 56.287 -0.739 0.000 0.865 136 K CB 4.599 36.874 32.500 -0.375 0.000 1.444 136 K HN -0.058 7.346 8.250 -1.410 0.000 0.433 137 Y N -0.669 119.496 120.300 -0.226 0.000 2.319 137 Y HA 0.260 4.711 4.550 -0.165 0.000 0.328 137 Y C -0.189 175.666 175.900 -0.074 0.000 1.133 137 Y CA -1.649 56.383 58.100 -0.112 0.000 1.265 137 Y CB 0.337 38.813 38.460 0.027 0.000 1.218 137 Y HN 0.122 7.890 8.280 -0.854 0.000 0.508 138 A N 5.240 128.145 122.820 0.143 0.000 3.165 138 A HA 0.357 4.706 4.320 0.049 0.000 0.331 138 A C -1.303 176.351 177.584 0.117 0.000 1.034 138 A CA -1.288 50.814 52.037 0.109 0.000 0.906 138 A CB -0.684 18.425 19.000 0.181 0.000 1.054 138 A HN 0.155 8.408 8.150 0.173 0.000 0.484 139 S N 0.796 116.561 115.700 0.108 0.000 2.355 139 S HA -0.268 4.263 4.470 0.102 0.000 0.222 139 S C 0.802 175.449 174.600 0.078 0.000 1.031 139 S CA 2.471 60.730 58.200 0.098 0.000 0.993 139 S CB 0.290 63.551 63.200 0.101 0.000 0.859 139 S HN 0.302 8.683 8.310 0.117 0.000 0.453 140 S N -1.359 114.375 115.700 0.057 0.000 3.056 140 S HA -0.007 4.489 4.470 0.044 0.000 0.255 140 S C -1.008 173.598 174.600 0.011 0.000 1.079 140 S CA 0.280 58.503 58.200 0.039 0.000 0.810 140 S CB 0.731 63.956 63.200 0.042 0.000 0.810 140 S HN 0.002 8.343 8.310 0.052 0.000 0.477 141 S N 1.163 116.862 115.700 -0.002 0.000 3.232 141 S HA -0.125 4.323 4.470 -0.038 0.000 0.706 141 S C -1.361 173.221 174.600 -0.030 0.000 0.765 141 S CA 0.803 58.982 58.200 -0.035 0.000 1.402 141 S CB 0.382 63.536 63.200 -0.076 0.000 1.062 141 S HN 0.106 8.421 8.310 0.009 0.000 0.744 142 S N 4.035 119.719 115.700 -0.027 0.000 2.442 142 S HA 0.180 4.640 4.470 -0.017 0.000 0.297 142 S C -0.025 174.558 174.600 -0.028 0.000 1.131 142 S CA 0.152 58.339 58.200 -0.021 0.000 1.092 142 S CB 0.663 63.855 63.200 -0.013 0.000 0.998 142 S HN 0.196 8.490 8.310 -0.028 0.000 0.478 143 T N 0.613 115.152 114.554 -0.026 0.000 3.948 143 T HA 0.097 4.432 4.350 -0.026 0.000 0.303 143 T C -1.475 173.214 174.700 -0.019 0.000 0.942 143 T CA -0.851 61.233 62.100 -0.027 0.000 1.028 143 T CB 0.668 69.514 68.868 -0.036 0.000 1.154 143 T HN 0.340 8.567 8.240 -0.022 0.000 0.471 144 D N 3.422 123.813 120.400 -0.015 0.000 2.359 144 D HA 0.155 4.789 4.640 -0.011 0.000 0.250 144 D C -0.341 175.953 176.300 -0.010 0.000 1.264 144 D CA 0.567 54.561 54.000 -0.011 0.000 0.911 144 D CB 0.283 41.078 40.800 -0.008 0.000 1.056 144 D HN 0.034 8.395 8.370 -0.014 0.000 0.499 145 I N 4.288 124.852 120.570 -0.009 0.000 4.608 145 I HA 0.305 4.470 4.170 -0.007 0.000 0.200 145 I C 0.853 176.967 176.117 -0.005 0.000 1.188 145 I CA -1.236 60.059 61.300 -0.008 0.000 1.539 145 I CB 0.502 38.497 38.000 -0.008 0.000 1.388 145 I HN -0.206 7.998 8.210 -0.010 0.000 0.463 146 E N -0.103 120.095 120.200 -0.004 0.000 2.717 146 E HA 0.087 4.435 4.350 -0.002 0.000 0.204 146 E C -0.601 175.999 176.600 -0.001 0.000 0.911 146 E CA 0.471 56.870 56.400 -0.002 0.000 1.370 146 E CB 1.138 30.837 29.700 -0.002 0.000 1.315 146 E HN 0.117 8.475 8.360 -0.004 0.000 0.643 147 N N 0.976 119.676 118.700 -0.000 0.000 2.623 147 N HA 0.126 4.868 4.740 0.003 0.000 0.256 147 N C -1.778 173.733 175.510 0.001 0.000 1.045 147 N CA -0.003 53.048 53.050 0.002 0.000 0.863 147 N CB 0.899 39.388 38.487 0.003 0.000 1.182 147 N HN -0.201 8.178 8.380 -0.002 0.000 0.523 148 D N 1.949 122.350 120.400 0.001 0.000 2.302 148 D HA -0.024 4.614 4.640 -0.003 0.000 0.248 148 D C -0.152 176.149 176.300 0.003 0.000 1.094 148 D CA 0.121 54.121 54.000 -0.001 0.000 0.897 148 D CB 1.367 42.166 40.800 -0.003 0.000 1.200 148 D HN 0.111 8.482 8.370 0.001 0.000 0.429 149 D N 3.360 123.760 120.400 0.001 0.000 2.522 149 D HA 0.098 4.742 4.640 0.006 0.000 0.218 149 D C -1.001 175.302 176.300 0.005 0.000 1.149 149 D CA 0.496 54.498 54.000 0.004 0.000 0.981 149 D CB -0.359 40.442 40.800 0.002 0.000 1.041 149 D HN 0.095 8.464 8.370 -0.001 0.000 0.518 150 E N 1.141 121.346 120.200 0.009 0.000 2.649 150 E HA -0.017 4.339 4.350 0.011 0.000 0.308 150 E C -1.585 175.025 176.600 0.018 0.000 1.017 150 E CA -0.236 56.171 56.400 0.011 0.000 0.848 150 E CB 2.211 31.915 29.700 0.006 0.000 1.240 150 E HN -0.367 7.968 8.360 0.011 0.032 0.421 151 K N 4.124 124.538 120.400 0.023 0.000 2.339 151 K HA 0.156 4.502 4.320 0.044 0.000 0.286 151 K C -0.377 176.243 176.600 0.032 0.000 1.050 151 K CA -0.354 55.955 56.287 0.036 0.000 0.956 151 K CB -0.089 32.436 32.500 0.042 0.000 0.990 151 K HN 0.169 8.431 8.250 0.020 0.000 0.475 152 V N -1.024 118.911 119.914 0.034 0.000 2.482 152 V HA 0.409 4.540 4.120 0.018 0.000 0.295 152 V C -0.943 175.160 176.094 0.016 0.000 1.026 152 V CA -0.453 61.859 62.300 0.019 0.000 0.856 152 V CB 0.927 32.754 31.823 0.007 0.000 1.001 152 V HN 0.133 8.349 8.190 0.043 0.000 0.424 153 S N 5.554 121.263 115.700 0.015 0.000 2.599 153 S HA 0.384 4.839 4.470 -0.025 0.000 0.294 153 S C -0.379 174.216 174.600 -0.009 0.000 1.094 153 S CA -0.951 57.251 58.200 0.003 0.000 0.931 153 S CB 1.127 64.352 63.200 0.042 0.000 1.093 153 S HN 0.294 8.615 8.310 0.018 0.000 0.488 154 S N 1.489 117.173 115.700 -0.025 0.000 2.564 154 S HA 0.230 4.692 4.470 -0.013 0.000 0.231 154 S C 0.007 174.599 174.600 -0.013 0.000 1.067 154 S CA -0.061 58.127 58.200 -0.021 0.000 0.908 154 S CB 0.631 63.812 63.200 -0.033 0.000 0.809 154 S HN 0.325 8.608 8.310 -0.045 0.000 0.491 155 E N 2.748 122.940 120.200 -0.014 0.000 2.330 155 E HA 0.168 4.517 4.350 -0.003 0.000 0.256 155 E C -1.639 174.970 176.600 0.016 0.000 1.146 155 E CA -0.368 56.031 56.400 -0.002 0.000 0.945 155 E CB 1.673 31.370 29.700 -0.005 0.000 1.182 155 E HN -0.397 7.947 8.360 -0.027 0.000 0.480 156 S N -1.154 114.557 115.700 0.019 0.000 2.570 156 S HA 0.184 4.673 4.470 0.032 0.000 0.286 156 S C -0.301 174.316 174.600 0.029 0.000 1.099 156 S CA -0.091 58.124 58.200 0.025 0.000 0.913 156 S CB 0.558 63.768 63.200 0.016 0.000 1.085 156 S HN 0.148 8.467 8.310 0.014 0.000 0.480 157 R N 0.837 121.355 120.500 0.031 0.000 3.641 157 R HA -0.323 4.033 4.340 0.026 0.000 0.286 157 R C -1.805 174.518 176.300 0.039 0.000 1.153 157 R CA 1.070 57.187 56.100 0.028 0.000 0.775 157 R CB -1.897 28.415 30.300 0.020 0.000 1.215 157 R HN 0.395 8.683 8.270 0.031 0.000 0.474 158 S N -2.701 113.035 115.700 0.061 0.000 2.596 158 S HA 0.094 4.608 4.470 0.072 0.000 0.270 158 S C -1.454 173.250 174.600 0.174 0.000 1.155 158 S CA -0.890 57.365 58.200 0.091 0.000 0.827 158 S CB 2.111 65.359 63.200 0.079 0.000 1.130 158 S HN -0.668 7.659 8.310 0.066 0.023 0.467 159 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 159 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 159 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 159 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 159 Y HN 0.000 8.390 8.280 0.183 0.000 0.758