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 2ks4_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELAGTIIDG ASLTFEVLDK VLGELGKVSR KIAVGIDNES GGTWTALNAY DATA SEQUENCE FRSGTTDVIL PEVVPNTKAL LYSGRKSSGP VATGAVAAFA YYMSNGNTLG DATA SEQUENCE VMFSVPFDYN WYSNWWDVKI YPGKRRADQG MYEDMYYGNP YRGDNGWYQK DATA SEQUENCE NLGYGLRMKG IMTSAGEAKM QIKISR 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 4.465 4.470 -0.008 0.000 0.327 1 S C 0.000 174.598 174.600 -0.004 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 E N 2.309 122.504 120.200 -0.008 0.000 2.349 2 E HA 0.046 4.397 4.350 0.002 0.000 0.262 2 E C -0.041 176.558 176.600 -0.002 0.000 1.088 2 E CA -1.190 55.206 56.400 -0.007 0.000 0.899 2 E CB 1.000 30.686 29.700 -0.022 0.000 1.044 2 E HN -0.263 8.089 8.360 -0.013 0.000 0.420 3 L N -0.596 120.632 121.223 0.010 0.000 2.994 3 L HA -0.036 4.311 4.340 0.011 0.000 0.256 3 L C -1.127 175.750 176.870 0.012 0.000 1.315 3 L CA -0.305 54.544 54.840 0.016 0.000 1.143 3 L CB -2.608 39.470 42.059 0.033 0.000 1.530 3 L HN 0.664 8.905 8.230 0.017 0.000 0.422 4 A N -1.221 121.597 122.820 -0.002 0.000 2.536 4 A HA 0.310 4.634 4.320 0.008 0.000 0.329 4 A C -0.491 177.090 177.584 -0.006 0.000 1.321 4 A CA -1.624 50.409 52.037 -0.006 0.000 0.804 4 A CB 0.668 19.649 19.000 -0.031 0.000 1.126 4 A HN -0.288 7.739 8.150 -0.007 0.119 0.480 5 G N 1.682 110.481 108.800 -0.001 0.000 2.679 5 G HA2 -0.138 3.817 3.960 -0.009 0.000 0.214 5 G HA3 -0.138 3.817 3.960 -0.009 0.000 0.214 5 G C -0.506 174.390 174.900 -0.007 0.000 1.315 5 G CA 1.292 46.388 45.100 -0.007 0.000 0.836 5 G HN 0.436 8.730 8.290 0.006 0.000 0.580 6 T N -3.105 111.446 114.554 -0.004 0.000 2.841 6 T HA 0.139 4.486 4.350 -0.005 0.000 0.296 6 T C -1.321 173.381 174.700 0.003 0.000 1.166 6 T CA -1.106 60.991 62.100 -0.004 0.000 1.007 6 T CB 2.424 71.286 68.868 -0.010 0.000 1.253 6 T HN -0.590 7.649 8.240 -0.002 0.000 0.511 7 I N -4.748 115.822 120.570 0.000 0.000 4.102 7 I HA 0.360 4.612 4.170 0.011 -0.075 0.325 7 I C -0.542 175.567 176.117 -0.013 0.000 1.471 7 I CA -0.759 60.542 61.300 0.001 0.000 1.133 7 I CB 0.523 38.527 38.000 0.007 0.000 1.184 7 I HN 0.069 8.276 8.210 -0.005 0.000 0.451 8 I N -5.287 115.275 120.570 -0.014 0.000 3.332 8 I HA -0.160 3.997 4.170 -0.022 0.000 0.280 8 I C -0.064 176.040 176.117 -0.022 0.000 1.285 8 I CA 0.108 61.397 61.300 -0.019 0.000 1.347 8 I CB -0.195 37.796 38.000 -0.016 0.000 1.353 8 I HN -0.513 7.624 8.210 -0.010 0.068 0.611 9 D N 0.394 120.779 120.400 -0.025 0.000 2.648 9 D HA -0.336 4.280 4.640 -0.039 0.000 0.229 9 D C 1.807 178.097 176.300 -0.016 0.000 1.119 9 D CA 2.057 56.041 54.000 -0.027 0.000 0.850 9 D CB 0.856 41.641 40.800 -0.024 0.000 1.169 9 D HN 0.076 8.432 8.370 -0.024 0.000 0.489 10 G N 3.500 112.291 108.800 -0.015 0.000 2.516 10 G HA2 -0.321 3.756 3.960 0.017 0.000 0.221 10 G HA3 -0.321 3.840 3.960 0.013 -0.193 0.221 10 G C -0.418 174.495 174.900 0.023 0.000 1.107 10 G CA 1.437 46.543 45.100 0.010 0.000 0.747 10 G HN 0.611 8.883 8.290 -0.030 0.000 0.567 11 A N -1.135 121.691 122.820 0.009 0.000 2.019 11 A HA -0.106 4.228 4.320 0.023 0.000 0.219 11 A C 0.691 178.281 177.584 0.010 0.000 1.164 11 A CA 1.984 54.029 52.037 0.012 0.000 0.644 11 A CB -0.382 18.618 19.000 0.001 0.000 0.805 11 A HN -0.688 7.613 8.150 -0.002 -0.152 0.449 12 S N -3.465 112.236 115.700 0.001 0.000 2.506 12 S HA 0.021 4.484 4.470 -0.012 0.000 0.230 12 S C 0.371 174.964 174.600 -0.012 0.000 1.066 12 S CA 0.824 59.019 58.200 -0.009 0.000 0.940 12 S CB 1.721 64.913 63.200 -0.014 0.000 0.818 12 S HN -0.223 7.943 8.310 -0.001 0.144 0.518 13 L N 4.040 125.261 121.223 -0.003 0.000 2.462 13 L HA 0.045 4.376 4.340 -0.015 0.000 0.283 13 L C -1.668 175.216 176.870 0.024 0.000 1.166 13 L CA -0.404 54.437 54.840 0.001 0.000 0.964 13 L CB -1.612 40.451 42.059 0.008 0.000 1.294 13 L HN -0.576 7.653 8.230 -0.001 0.000 0.449 14 T N 3.192 117.747 114.554 0.002 0.000 2.773 14 T HA 0.238 4.653 4.350 0.109 0.000 0.278 14 T C 0.568 175.257 174.700 -0.019 0.000 1.011 14 T CA -2.239 59.884 62.100 0.037 0.000 1.014 14 T CB 2.713 71.608 68.868 0.045 0.000 1.293 14 T HN -0.449 7.768 8.240 -0.038 0.000 0.554 15 F N 0.680 120.618 119.950 -0.020 0.000 2.115 15 F HA -0.451 4.016 4.527 -0.099 0.000 0.300 15 F C 0.890 176.658 175.800 -0.054 0.000 1.092 15 F CA 3.287 61.241 58.000 -0.077 0.000 1.245 15 F CB -0.442 38.475 39.000 -0.137 0.000 0.995 15 F HN 0.013 8.639 8.300 0.259 -0.170 0.481 16 E N -0.010 119.448 120.200 -1.237 0.000 2.085 16 E HA -0.409 3.217 4.350 -1.207 0.000 0.194 16 E C 2.155 178.517 176.600 -0.396 0.000 0.994 16 E CA 3.020 58.834 56.400 -0.976 0.000 0.801 16 E CB -0.454 28.810 29.700 -0.727 0.000 0.743 16 E HN -0.332 7.348 8.360 -1.108 0.015 0.453 17 V N -1.132 118.630 119.914 -0.253 0.000 2.392 17 V HA -0.419 3.630 4.120 -0.117 0.000 0.249 17 V C 2.028 178.068 176.094 -0.089 0.000 1.059 17 V CA 3.665 65.888 62.300 -0.129 0.000 1.051 17 V CB -0.134 31.640 31.823 -0.080 0.000 0.658 17 V HN -0.501 7.437 8.190 -0.266 0.091 0.455 18 L N -2.131 119.044 121.223 -0.080 0.000 2.072 18 L HA -0.365 3.961 4.340 -0.024 0.000 0.205 18 L C 1.724 178.580 176.870 -0.024 0.000 1.079 18 L CA 2.867 57.688 54.840 -0.033 0.000 0.752 18 L CB -1.030 41.025 42.059 -0.007 0.000 0.906 18 L HN -0.974 7.063 8.230 -0.111 0.126 0.436 19 D N -0.578 119.804 120.400 -0.031 0.000 2.097 19 D HA -0.293 4.364 4.640 0.027 0.000 0.195 19 D C 2.131 178.416 176.300 -0.025 0.000 0.989 19 D CA 3.404 57.403 54.000 -0.001 0.000 0.827 19 D CB 0.415 41.237 40.800 0.036 0.000 0.966 19 D HN -0.143 8.178 8.370 -0.082 0.000 0.456 20 K N -0.982 119.382 120.400 -0.060 0.000 2.026 20 K HA -0.258 4.042 4.320 -0.034 0.000 0.208 20 K C 2.638 179.221 176.600 -0.029 0.000 1.048 20 K CA 2.615 58.873 56.287 -0.047 0.000 0.929 20 K CB -0.720 31.741 32.500 -0.066 0.000 0.713 20 K HN -0.183 8.004 8.250 -0.105 0.000 0.439 21 V N 0.814 120.710 119.914 -0.030 0.000 2.469 21 V HA -0.425 3.685 4.120 -0.017 0.000 0.251 21 V C 1.163 177.254 176.094 -0.005 0.000 1.064 21 V CA 3.423 65.713 62.300 -0.016 0.000 1.066 21 V CB -0.041 31.773 31.823 -0.014 0.000 0.667 21 V HN -0.281 7.883 8.190 -0.042 0.000 0.461 22 L N -1.944 119.279 121.223 -0.001 0.000 2.127 22 L HA -0.442 3.906 4.340 0.013 0.000 0.211 22 L C 1.850 178.726 176.870 0.010 0.000 1.089 22 L CA 3.066 57.911 54.840 0.009 0.000 0.757 22 L CB -0.738 41.328 42.059 0.012 0.000 0.899 22 L HN -0.734 7.477 8.230 -0.006 0.015 0.434 23 G N -4.241 104.562 108.800 0.004 0.000 2.459 23 G HA2 -0.185 3.780 3.960 0.009 0.000 0.213 23 G HA3 -0.185 3.776 3.960 0.002 0.000 0.213 23 G C 1.273 176.174 174.900 0.001 0.000 1.155 23 G CA 0.905 46.008 45.100 0.004 0.000 0.811 23 G HN -0.222 7.929 8.290 -0.002 0.138 0.534 24 E N 0.264 120.462 120.200 -0.003 0.000 2.015 24 E HA -0.116 4.231 4.350 -0.005 0.000 0.191 24 E C 1.631 178.230 176.600 -0.001 0.000 0.991 24 E CA 1.949 58.347 56.400 -0.005 0.000 0.802 24 E CB -0.064 29.630 29.700 -0.010 0.000 0.759 24 E HN -0.555 7.802 8.360 -0.006 0.000 0.447 25 L N -3.671 117.553 121.223 0.000 0.000 2.477 25 L HA 0.159 4.499 4.340 0.001 0.000 0.220 25 L C 0.749 177.624 176.870 0.008 0.000 1.106 25 L CA 0.015 54.856 54.840 0.003 0.000 0.851 25 L CB 0.019 42.079 42.059 0.002 0.000 0.994 25 L HN -0.053 8.176 8.230 -0.001 0.000 0.462 26 G N -0.213 108.594 108.800 0.011 0.000 2.898 26 G HA2 -0.336 3.652 3.960 0.021 0.000 0.325 26 G HA3 -0.336 3.671 3.960 0.016 -0.038 0.325 26 G C -0.419 174.491 174.900 0.017 0.000 0.279 26 G CA 1.039 46.150 45.100 0.017 0.000 1.228 26 G HN -0.561 7.689 8.290 0.009 0.045 0.256 27 K N 1.724 122.136 120.400 0.021 0.000 1.978 27 K HA -0.220 4.108 4.320 0.014 0.000 0.214 27 K C 0.059 176.670 176.600 0.019 0.000 1.049 27 K CA 1.860 58.158 56.287 0.020 0.000 0.939 27 K CB 0.360 32.875 32.500 0.025 0.000 0.721 27 K HN 0.023 8.287 8.250 0.024 0.000 0.441 28 V N -7.652 112.276 119.914 0.024 0.000 3.119 28 V HA 0.177 4.307 4.120 0.018 0.000 0.311 28 V C -0.536 175.574 176.094 0.028 0.000 1.259 28 V CA -2.203 60.110 62.300 0.022 0.000 1.067 28 V CB 2.579 34.413 31.823 0.019 0.000 1.123 28 V HN -0.822 7.386 8.190 0.030 0.000 0.463 29 S N -1.127 114.588 115.700 0.026 0.000 2.387 29 S HA -0.201 4.289 4.470 0.034 0.000 0.230 29 S C -0.273 174.357 174.600 0.051 0.000 1.035 29 S CA 2.282 60.502 58.200 0.035 0.000 1.014 29 S CB 0.096 63.313 63.200 0.028 0.000 0.836 29 S HN 0.184 8.505 8.310 0.019 0.000 0.466 30 R N -1.594 118.938 120.500 0.053 0.000 2.360 30 R HA 0.239 4.631 4.340 0.087 0.000 0.318 30 R C -1.883 174.458 176.300 0.067 0.000 0.950 30 R CA -2.060 54.086 56.100 0.076 0.000 0.837 30 R CB 0.394 30.749 30.300 0.093 0.000 1.165 30 R HN 0.064 8.342 8.270 0.039 0.016 0.458 31 K N 1.711 122.152 120.400 0.067 0.000 2.385 31 K HA 0.579 5.075 4.320 0.066 -0.136 0.248 31 K C -1.850 174.787 176.600 0.061 0.000 0.955 31 K CA -2.127 54.197 56.287 0.061 0.000 0.816 31 K CB 2.973 35.501 32.500 0.046 0.000 1.250 31 K HN 0.203 8.495 8.250 0.071 0.000 0.434 32 I N 1.463 122.070 120.570 0.063 0.000 2.447 32 I HA 0.200 4.381 4.170 0.020 0.000 0.287 32 I C -2.786 173.342 176.117 0.019 0.000 1.023 32 I CA -2.253 59.069 61.300 0.036 0.000 1.083 32 I CB 2.816 40.849 38.000 0.054 0.000 1.245 32 I HN 0.476 8.731 8.210 0.076 0.000 0.434 33 A N 8.653 131.465 122.820 -0.015 0.000 2.332 33 A HA 0.880 5.450 4.320 0.018 -0.240 0.300 33 A C -1.445 176.103 177.584 -0.060 0.000 1.153 33 A CA -2.104 49.926 52.037 -0.012 0.000 0.764 33 A CB 1.825 20.825 19.000 0.000 0.000 1.174 33 A HN 0.267 8.400 8.150 -0.027 0.000 0.467 34 V N -0.015 119.860 119.914 -0.065 0.000 2.919 34 V HA 1.025 5.210 4.120 -0.132 -0.143 0.316 34 V C -1.665 174.427 176.094 -0.003 0.000 1.077 34 V CA -4.026 58.207 62.300 -0.112 0.000 0.977 34 V CB 3.482 35.135 31.823 -0.284 0.000 1.039 34 V HN -0.361 7.831 8.190 0.003 0.000 0.441 35 G N 1.600 110.399 108.800 -0.000 0.000 3.171 35 G HA2 0.436 4.698 3.960 0.094 0.000 0.305 35 G HA3 0.436 4.425 3.960 0.048 0.000 0.305 35 G C -1.983 172.976 174.900 0.098 0.000 1.584 35 G CA -0.652 44.485 45.100 0.061 0.000 1.070 35 G HN 0.532 8.792 8.290 -0.051 0.000 0.535 36 I N 6.275 126.944 120.570 0.166 0.000 2.428 36 I HA 0.525 5.052 4.170 0.215 -0.228 0.289 36 I C -1.594 174.625 176.117 0.171 0.000 1.019 36 I CA -0.888 60.556 61.300 0.240 0.000 1.351 36 I CB 2.038 40.294 38.000 0.428 0.000 1.412 36 I HN -0.314 8.011 8.210 0.193 0.000 0.513 37 D N 7.817 128.301 120.400 0.140 0.000 2.392 37 D HA 0.252 4.992 4.640 -0.060 -0.136 0.228 37 D C -1.393 174.835 176.300 -0.120 0.000 1.074 37 D CA -1.284 52.719 54.000 0.005 0.000 0.838 37 D CB 2.430 43.258 40.800 0.048 0.000 1.067 37 D HN 0.652 9.042 8.370 0.206 0.104 0.511 38 N N 7.124 125.514 118.700 -0.516 0.000 2.421 38 N HA -0.081 4.017 4.740 -1.070 0.000 0.260 38 N C -1.365 173.852 175.510 -0.489 0.000 1.173 38 N CA -0.307 52.118 53.050 -1.043 0.000 0.960 38 N CB -0.047 37.290 38.487 -1.916 0.000 1.273 38 N HN 0.364 8.475 8.380 -0.447 0.000 0.497 39 E N 5.415 125.493 120.200 -0.203 0.000 2.759 39 E HA 0.112 4.381 4.350 -0.135 0.000 0.220 39 E C 0.013 176.618 176.600 0.009 0.000 0.974 39 E CA -0.883 55.462 56.400 -0.092 0.000 1.148 39 E CB 0.668 30.334 29.700 -0.057 0.000 1.059 39 E HN -0.258 8.054 8.360 -0.081 0.000 0.493 40 S N 0.634 116.394 115.700 0.101 0.000 2.419 40 S HA -0.180 4.388 4.470 0.164 0.000 0.233 40 S C -0.153 174.527 174.600 0.133 0.000 1.016 40 S CA 2.408 60.724 58.200 0.193 0.000 0.974 40 S CB 0.801 64.239 63.200 0.395 0.000 0.786 40 S HN -0.536 7.829 8.310 0.092 0.000 0.492 41 G N -0.593 108.257 108.800 0.083 0.000 2.740 41 G HA2 -0.191 3.777 3.960 0.013 0.000 0.267 41 G HA3 -0.191 3.802 3.960 0.055 0.000 0.267 41 G C -2.152 172.789 174.900 0.067 0.000 0.971 41 G CA 0.033 45.163 45.100 0.050 0.000 1.288 41 G HN -0.602 7.678 8.290 0.041 0.035 0.615 42 G N -1.343 107.480 108.800 0.038 0.000 2.321 42 G HA2 -0.056 3.918 3.960 0.024 0.000 0.339 42 G HA3 -0.056 3.958 3.960 0.090 0.000 0.339 42 G C -2.401 172.525 174.900 0.044 0.000 1.518 42 G CA -0.643 44.489 45.100 0.053 0.000 0.994 42 G HN -0.632 7.646 8.290 -0.020 0.000 0.668 43 T N -2.268 112.314 114.554 0.046 0.000 2.853 43 T HA -0.114 4.351 4.350 -0.060 -0.151 0.298 43 T C 0.331 175.167 174.700 0.226 0.000 0.978 43 T CA -0.451 61.678 62.100 0.048 0.000 1.152 43 T CB 0.830 69.726 68.868 0.048 0.000 0.914 43 T HN -0.059 8.207 8.240 0.043 0.000 0.539 44 W N 6.917 128.186 121.300 -0.052 0.000 2.387 44 W HA 0.148 4.999 4.660 0.035 -0.170 0.310 44 W C 0.264 176.846 176.519 0.105 0.000 1.181 44 W CA -2.991 54.324 57.345 -0.050 0.000 1.333 44 W CB -0.856 28.351 29.460 -0.422 0.000 1.286 44 W HN 0.436 8.636 8.180 0.033 0.000 0.455 45 T N 8.660 123.472 114.554 0.430 0.000 2.771 45 T HA 0.251 4.949 4.350 0.327 -0.152 0.291 45 T C -0.781 174.207 174.700 0.480 0.000 0.954 45 T CA 0.455 62.790 62.100 0.391 0.000 1.045 45 T CB 0.809 69.879 68.868 0.337 0.000 0.917 45 T HN -0.075 8.410 8.240 0.408 0.000 0.484 46 A N 7.485 130.551 122.820 0.410 0.000 2.511 46 A HA -0.142 4.363 4.320 0.310 0.000 0.242 46 A C -0.579 177.103 177.584 0.164 0.000 1.069 46 A CA 1.215 53.425 52.037 0.287 0.000 0.763 46 A CB 0.424 19.538 19.000 0.189 0.000 1.001 46 A HN -0.160 8.199 8.150 0.348 0.000 0.498 47 L N 0.143 121.424 121.223 0.097 0.000 2.638 47 L HA 0.456 4.801 4.340 0.007 0.000 0.195 47 L C -0.279 176.592 176.870 0.001 0.000 1.065 47 L CA 0.394 55.248 54.840 0.023 0.000 0.859 47 L CB 1.914 43.963 42.059 -0.017 0.000 1.269 47 L HN -0.018 8.262 8.230 0.082 0.000 0.484 48 N N -1.316 117.394 118.700 0.016 0.000 3.171 48 N HA -0.005 4.742 4.740 0.013 0.000 0.239 48 N C -2.731 172.830 175.510 0.084 0.000 1.275 48 N CA 0.458 53.524 53.050 0.027 0.000 0.920 48 N CB 2.544 41.038 38.487 0.012 0.000 1.554 48 N HN -0.460 7.937 8.380 0.028 0.000 0.504 49 A N -0.744 122.141 122.820 0.108 0.000 2.479 49 A HA 0.121 4.628 4.320 0.313 0.000 0.296 49 A C -2.304 175.457 177.584 0.295 0.000 1.121 49 A CA -0.537 51.635 52.037 0.225 0.000 0.743 49 A CB 3.037 22.123 19.000 0.144 0.000 1.323 49 A HN 0.110 8.300 8.150 0.066 0.000 0.415 50 Y N 1.295 121.757 120.300 0.268 0.000 2.317 50 Y HA 0.240 4.891 4.550 0.168 0.000 0.325 50 Y C -2.895 173.191 175.900 0.309 0.000 1.066 50 Y CA -1.002 57.225 58.100 0.213 0.000 1.203 50 Y CB 2.335 40.854 38.460 0.098 0.000 1.127 50 Y HN 0.812 9.391 8.280 0.498 0.000 0.451 51 F N 8.110 127.742 119.950 -0.530 0.000 2.402 51 F HA 0.312 4.527 4.527 -0.520 0.000 0.355 51 F C -0.008 175.449 175.800 -0.571 0.000 1.123 51 F CA -1.807 55.902 58.000 -0.484 0.000 1.021 51 F CB 1.186 40.077 39.000 -0.182 0.000 1.160 51 F HN 0.370 8.738 8.300 0.114 0.000 0.451 52 R N 6.081 126.231 120.500 -0.582 0.000 2.167 52 R HA 0.031 4.228 4.340 -0.239 0.000 0.201 52 R C -0.583 175.606 176.300 -0.185 0.000 1.024 52 R CA 0.756 56.642 56.100 -0.355 0.000 1.053 52 R CB 0.678 30.776 30.300 -0.337 0.000 0.987 52 R HN 0.210 8.043 8.270 -0.727 0.000 0.493 53 S N -3.298 112.272 115.700 -0.217 0.000 2.830 53 S HA 0.129 4.554 4.470 -0.075 0.000 0.249 53 S C 1.129 175.679 174.600 -0.084 0.000 1.084 53 S CA 1.063 59.191 58.200 -0.120 0.000 0.852 53 S CB 1.549 64.685 63.200 -0.107 0.000 0.802 53 S HN -0.169 7.932 8.310 -0.349 0.000 0.481 54 G N 2.018 110.716 108.800 -0.170 0.000 3.094 54 G HA2 0.017 4.079 3.960 0.024 0.000 0.208 54 G HA3 0.017 3.845 3.960 -0.219 0.000 0.208 54 G C -0.513 174.506 174.900 0.198 0.000 1.189 54 G CA -0.117 44.943 45.100 -0.067 0.000 0.856 54 G HN -0.449 7.634 8.290 -0.345 0.000 0.510 55 T N -0.776 113.898 114.554 0.200 0.000 2.525 55 T HA -0.418 4.164 4.350 0.386 0.000 0.239 55 T C -0.963 173.863 174.700 0.211 0.000 1.047 55 T CA 1.930 64.181 62.100 0.252 0.000 1.215 55 T CB 0.071 69.001 68.868 0.104 0.000 1.025 55 T HN -0.731 7.421 8.240 0.067 0.129 0.487 56 T N 3.732 118.396 114.554 0.183 0.000 2.742 56 T HA 0.186 4.572 4.350 0.061 0.000 0.282 56 T C -1.121 173.534 174.700 -0.076 0.000 1.025 56 T CA -1.519 60.610 62.100 0.048 0.000 1.020 56 T CB 2.904 71.825 68.868 0.089 0.000 1.317 56 T HN -0.454 7.895 8.240 0.181 0.000 0.538 57 D N 0.778 121.125 120.400 -0.088 0.000 2.232 57 D HA 0.101 4.687 4.640 -0.091 0.000 0.220 57 D C -0.354 175.846 176.300 -0.166 0.000 0.982 57 D CA 1.494 55.431 54.000 -0.105 0.000 0.892 57 D CB 0.615 41.373 40.800 -0.070 0.000 1.040 57 D HN 0.369 8.701 8.370 -0.064 0.000 0.463 58 V N -1.127 118.675 119.914 -0.187 0.000 2.686 58 V HA 0.192 4.155 4.120 -0.263 0.000 0.306 58 V C -1.285 174.616 176.094 -0.321 0.000 1.065 58 V CA -0.395 61.766 62.300 -0.232 0.000 0.894 58 V CB 2.603 34.333 31.823 -0.155 0.000 1.004 58 V HN -0.038 8.060 8.190 -0.154 0.000 0.424 59 I N 0.325 120.617 120.570 -0.464 0.000 4.922 59 I HA 0.194 3.933 4.170 -0.718 0.000 0.331 59 I C -1.599 174.040 176.117 -0.797 0.000 1.260 59 I CA -0.614 60.219 61.300 -0.778 0.000 1.366 59 I CB 0.989 38.387 38.000 -1.004 0.000 1.386 59 I HN -0.027 7.924 8.210 -0.430 0.000 0.483 60 L N 3.381 124.348 121.223 -0.426 0.000 2.302 60 L HA 0.297 4.575 4.340 -0.103 0.000 0.285 60 L C -1.789 175.064 176.870 -0.029 0.000 1.090 60 L CA -1.940 52.800 54.840 -0.167 0.000 0.866 60 L CB -0.077 41.908 42.059 -0.124 0.000 1.244 60 L HN -0.458 7.544 8.230 -0.379 0.000 0.435 61 P HA 0.129 4.561 4.420 0.020 0.000 0.272 61 P C 0.355 177.738 177.300 0.138 0.000 1.223 61 P CA -0.855 62.293 63.100 0.079 0.000 0.784 61 P CB 0.879 32.636 31.700 0.095 0.000 0.923 62 E N -0.016 120.239 120.200 0.092 0.000 2.049 62 E HA -0.353 4.055 4.350 0.098 0.000 0.198 62 E C -0.564 176.124 176.600 0.146 0.000 1.007 62 E CA 2.481 58.942 56.400 0.100 0.000 0.809 62 E CB -0.020 29.718 29.700 0.063 0.000 0.749 62 E HN 0.322 8.716 8.360 0.057 0.000 0.450 63 V N -2.125 117.870 119.914 0.135 0.000 2.932 63 V HA 0.259 4.661 4.120 0.191 -0.167 0.307 63 V C -1.295 174.859 176.094 0.101 0.000 1.147 63 V CA -1.407 60.976 62.300 0.137 0.000 0.951 63 V CB 3.571 35.452 31.823 0.096 0.000 1.031 63 V HN -0.484 7.770 8.190 0.107 0.000 0.426 64 V N 6.027 125.989 119.914 0.080 0.000 2.487 64 V HA 0.537 4.652 4.120 -0.008 0.000 0.298 64 V C -2.118 173.917 176.094 -0.099 0.000 1.028 64 V CA -3.433 58.854 62.300 -0.021 0.000 0.860 64 V CB 2.410 34.182 31.823 -0.085 0.000 0.991 64 V HN 0.439 8.600 8.190 0.128 0.106 0.427 65 P HA 0.019 4.384 4.420 -0.091 0.000 0.272 65 P C -1.730 175.437 177.300 -0.222 0.000 1.223 65 P CA -0.666 62.362 63.100 -0.121 0.000 0.784 65 P CB 0.377 32.029 31.700 -0.080 0.000 0.923 66 N N -1.156 117.421 118.700 -0.205 0.000 2.317 66 N HA -0.214 4.417 4.740 -0.401 -0.131 0.245 66 N C 0.486 175.887 175.510 -0.182 0.000 1.294 66 N CA 0.127 53.028 53.050 -0.248 0.000 0.924 66 N CB 0.905 39.291 38.487 -0.167 0.000 1.186 66 N HN -0.161 8.137 8.380 -0.137 0.000 0.495 67 T N -8.330 106.122 114.554 -0.170 0.000 4.386 67 T HA -0.580 3.859 4.350 -0.108 -0.154 0.320 67 T C -0.981 173.653 174.700 -0.111 0.000 0.916 67 T CA 2.248 64.279 62.100 -0.116 0.000 2.028 67 T CB -1.752 67.071 68.868 -0.075 0.000 1.935 67 T HN 0.117 8.233 8.240 -0.207 0.000 0.894 68 K N -2.084 118.223 120.400 -0.156 0.000 2.409 68 K HA 0.370 4.639 4.320 -0.084 0.000 0.252 68 K C -2.729 173.783 176.600 -0.146 0.000 1.036 68 K CA -1.115 55.096 56.287 -0.127 0.000 0.871 68 K CB 4.654 37.083 32.500 -0.118 0.000 1.374 68 K HN -0.827 7.239 8.250 -0.227 0.048 0.459 69 A N -2.091 120.679 122.820 -0.084 0.000 2.485 69 A HA 0.970 5.366 4.320 -0.078 -0.122 0.292 69 A C -2.282 175.300 177.584 -0.003 0.000 1.147 69 A CA -2.091 49.921 52.037 -0.042 0.000 0.750 69 A CB 3.284 22.289 19.000 0.009 0.000 1.331 69 A HN -0.189 7.923 8.150 -0.062 0.000 0.419 70 L N -5.948 115.314 121.223 0.065 0.000 2.397 70 L HA 0.535 4.919 4.340 0.073 0.000 0.251 70 L C -2.321 174.649 176.870 0.167 0.000 1.064 70 L CA -0.750 54.161 54.840 0.119 0.000 0.859 70 L CB 2.706 44.875 42.059 0.184 0.000 1.468 70 L HN 0.675 8.959 8.230 0.091 0.000 0.411 71 L N -3.239 118.086 121.223 0.170 0.000 2.341 71 L HA 0.929 5.623 4.340 0.184 -0.244 0.267 71 L C -1.023 175.991 176.870 0.241 0.000 1.009 71 L CA -1.141 53.803 54.840 0.173 0.000 0.819 71 L CB 3.849 45.952 42.059 0.073 0.000 1.323 71 L HN -0.282 8.027 8.230 0.131 0.000 0.425 72 Y N -1.233 119.059 120.300 -0.013 0.000 2.462 72 Y HA 0.242 4.787 4.550 -0.007 0.000 0.346 72 Y C -1.421 174.491 175.900 0.020 0.000 0.976 72 Y CA -1.503 56.593 58.100 -0.008 0.000 1.044 72 Y CB 3.864 42.312 38.460 -0.021 0.000 1.230 72 Y HN -0.089 8.333 8.280 0.236 0.000 0.455 73 S N 0.601 116.372 115.700 0.118 0.000 2.568 73 S HA 1.113 5.839 4.470 0.111 -0.190 0.302 73 S C -0.506 174.253 174.600 0.265 0.000 1.082 73 S CA -1.739 56.536 58.200 0.127 0.000 1.009 73 S CB 3.164 66.390 63.200 0.044 0.000 1.069 73 S HN 0.248 8.566 8.310 0.014 0.000 0.500 74 G N -0.168 108.766 108.800 0.222 0.000 2.691 74 G HA2 0.245 4.469 3.960 0.317 0.000 0.298 74 G HA3 0.245 4.421 3.960 0.328 -0.019 0.298 74 G C -3.148 171.843 174.900 0.152 0.000 1.471 74 G CA 0.592 45.854 45.100 0.270 0.000 0.912 74 G HN -0.201 8.178 8.290 0.149 0.000 0.553 75 R N -0.744 119.833 120.500 0.130 0.000 2.867 75 R HA 0.865 5.394 4.340 0.075 -0.144 0.268 75 R C -0.171 176.167 176.300 0.064 0.000 1.014 75 R CA -2.559 53.590 56.100 0.081 0.000 0.946 75 R CB 3.673 34.010 30.300 0.062 0.000 1.208 75 R HN -0.421 7.872 8.270 0.163 0.075 0.477 76 K N -1.505 118.918 120.400 0.038 0.000 2.286 76 K HA 0.004 4.441 4.320 0.012 -0.110 0.256 76 K C 0.800 177.405 176.600 0.008 0.000 0.999 76 K CA 0.767 57.062 56.287 0.014 0.000 0.908 76 K CB 0.305 32.801 32.500 -0.007 0.000 0.981 76 K HN -0.035 8.238 8.250 0.037 0.000 0.500 77 S N 0.373 116.068 115.700 -0.008 0.000 2.335 77 S HA -0.221 4.252 4.470 0.004 0.000 0.216 77 S C 2.302 176.897 174.600 -0.009 0.000 1.032 77 S CA 2.844 61.039 58.200 -0.008 0.000 1.000 77 S CB 0.079 63.266 63.200 -0.021 0.000 0.928 77 S HN 0.673 8.971 8.310 -0.019 0.000 0.434 78 S N 0.067 115.754 115.700 -0.022 0.000 2.428 78 S HA -0.100 4.360 4.470 -0.016 0.000 0.230 78 S C 0.296 174.885 174.600 -0.018 0.000 1.014 78 S CA 2.141 60.327 58.200 -0.022 0.000 0.957 78 S CB 0.174 63.353 63.200 -0.034 0.000 0.784 78 S HN 0.205 8.496 8.310 -0.032 0.000 0.499 79 G N -0.374 108.416 108.800 -0.017 0.000 3.626 79 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.241 79 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.241 79 G C -2.135 172.755 174.900 -0.017 0.000 1.824 79 G CA -0.220 44.874 45.100 -0.010 0.000 1.511 79 G HN -0.247 7.996 8.290 -0.021 0.035 0.600 80 P HA 0.186 4.595 4.420 -0.017 0.000 0.219 80 P C -0.998 176.269 177.300 -0.056 0.000 1.154 80 P CA 1.701 64.785 63.100 -0.027 0.000 0.826 80 P CB 0.307 31.994 31.700 -0.021 0.000 0.795 81 V N -5.319 114.548 119.914 -0.078 0.000 2.569 81 V HA 0.424 4.431 4.120 -0.187 0.000 0.301 81 V C -2.172 173.837 176.094 -0.142 0.000 1.044 81 V CA -2.072 60.146 62.300 -0.137 0.000 0.874 81 V CB 1.580 33.328 31.823 -0.125 0.000 1.002 81 V HN -0.418 7.736 8.190 -0.060 0.000 0.424 82 A N 5.120 127.819 122.820 -0.203 0.000 2.343 82 A HA 0.070 4.302 4.320 -0.146 0.000 0.296 82 A C -1.709 175.769 177.584 -0.177 0.000 1.020 82 A CA -0.426 51.518 52.037 -0.155 0.000 0.579 82 A CB 1.081 20.031 19.000 -0.083 0.000 1.441 82 A HN -0.242 7.726 8.150 -0.303 0.000 0.552 83 T N 0.281 114.786 114.554 -0.083 0.000 2.903 83 T HA -0.144 4.225 4.350 0.032 0.000 0.314 83 T C 1.266 175.985 174.700 0.031 0.000 1.078 83 T CA 0.693 62.788 62.100 -0.009 0.000 1.114 83 T CB 0.396 69.259 68.868 -0.008 0.000 0.987 83 T HN -0.151 8.048 8.240 -0.068 0.000 0.548 84 G N 3.794 112.664 108.800 0.117 0.000 2.701 84 G HA2 -0.194 3.879 3.960 0.188 0.000 0.215 84 G HA3 -0.194 4.086 3.960 0.250 -0.170 0.215 84 G C -1.295 173.682 174.900 0.127 0.000 1.297 84 G CA 1.045 46.251 45.100 0.176 0.000 0.807 84 G HN 0.119 8.395 8.290 0.143 0.100 0.608 85 A N -1.380 121.518 122.820 0.130 0.000 2.538 85 A HA 0.355 4.712 4.320 0.062 0.000 0.293 85 A C -2.252 175.391 177.584 0.098 0.000 1.065 85 A CA 0.227 52.336 52.037 0.120 0.000 0.936 85 A CB 1.769 20.875 19.000 0.178 0.000 1.481 85 A HN 0.118 8.248 8.150 0.148 0.108 0.394 86 V N 3.449 123.300 119.914 -0.106 0.000 2.483 86 V HA 0.624 4.723 4.120 -0.288 -0.152 0.297 86 V C -1.583 174.073 176.094 -0.730 0.000 1.027 86 V CA -1.817 60.286 62.300 -0.328 0.000 0.855 86 V CB 1.986 33.671 31.823 -0.229 0.000 0.995 86 V HN -0.006 8.179 8.190 -0.126 -0.071 0.424 87 A N 6.224 128.303 122.820 -1.235 0.000 2.597 87 A HA 0.637 4.392 4.320 -1.107 -0.099 0.292 87 A C -3.259 173.543 177.584 -1.304 0.000 1.057 87 A CA -0.256 50.922 52.037 -1.431 0.000 0.674 87 A CB 4.186 21.944 19.000 -2.070 0.000 1.278 87 A HN 0.731 8.073 8.150 -1.346 0.000 0.416 88 A N -1.309 121.168 122.820 -0.571 0.000 2.486 88 A HA 0.937 5.196 4.320 -0.255 -0.092 0.300 88 A C -2.715 175.025 177.584 0.260 0.000 1.048 88 A CA -1.347 50.585 52.037 -0.175 0.000 0.696 88 A CB 3.311 22.241 19.000 -0.115 0.000 1.278 88 A HN 0.729 8.636 8.150 -0.405 0.000 0.405 89 F N -2.395 117.641 119.950 0.144 0.000 2.664 89 F HA 0.542 5.169 4.527 0.168 0.000 0.317 89 F C -3.101 172.739 175.800 0.068 0.000 1.108 89 F CA -2.262 55.831 58.000 0.154 0.000 0.957 89 F CB 3.243 42.393 39.000 0.250 0.000 1.365 89 F HN 0.088 8.233 8.300 -0.259 0.000 0.475 90 A N -3.378 119.551 122.820 0.181 0.000 2.515 90 A HA 0.661 5.159 4.320 -0.015 -0.187 0.296 90 A C -2.676 174.917 177.584 0.015 0.000 1.094 90 A CA -1.618 50.459 52.037 0.067 0.000 0.718 90 A CB 3.699 22.766 19.000 0.111 0.000 1.307 90 A HN -0.008 8.284 8.150 0.235 0.000 0.408 91 Y N -1.574 118.778 120.300 0.087 0.000 2.373 91 Y HA 0.285 4.934 4.550 0.164 0.000 0.336 91 Y C -1.776 174.129 175.900 0.008 0.000 0.979 91 Y CA -1.588 56.520 58.100 0.013 0.000 1.080 91 Y CB 3.732 41.995 38.460 -0.329 0.000 1.190 91 Y HN 0.503 8.730 8.280 0.108 0.118 0.446 92 Y N 5.126 125.535 120.300 0.181 0.000 2.486 92 Y HA 0.158 4.743 4.550 0.058 0.000 0.348 92 Y C -1.552 174.405 175.900 0.095 0.000 1.000 92 Y CA -0.909 57.252 58.100 0.102 0.000 1.253 92 Y CB 0.517 39.045 38.460 0.114 0.000 1.140 92 Y HN 0.484 9.083 8.280 0.531 0.000 0.526 93 M N 7.762 127.272 119.600 -0.150 0.000 2.211 93 M HA 0.178 4.692 4.480 0.056 0.000 0.356 93 M C 0.821 176.920 176.300 -0.334 0.000 1.216 93 M CA 0.398 55.619 55.300 -0.132 0.000 1.134 93 M CB 1.667 34.231 32.600 -0.060 0.000 1.564 93 M HN 0.524 8.755 8.290 -0.098 0.000 0.463 94 S N 5.499 121.108 115.700 -0.152 0.000 2.469 94 S HA -0.232 4.081 4.470 -0.262 0.000 0.238 94 S C 0.849 175.376 174.600 -0.122 0.000 0.998 94 S CA 2.429 60.536 58.200 -0.156 0.000 0.957 94 S CB -0.509 62.669 63.200 -0.037 0.000 0.764 94 S HN 0.703 9.014 8.310 0.001 0.000 0.514 95 N N -1.477 117.175 118.700 -0.080 0.000 2.520 95 N HA -0.066 4.660 4.740 -0.023 0.000 0.185 95 N C 0.114 175.586 175.510 -0.064 0.000 1.068 95 N CA 0.560 53.584 53.050 -0.043 0.000 0.911 95 N CB 0.516 39.004 38.487 0.001 0.000 0.961 95 N HN -0.139 8.164 8.380 -0.056 0.043 0.446 96 G N -1.111 107.608 108.800 -0.136 0.000 2.135 96 G HA2 -0.338 3.550 3.960 -0.119 0.000 0.183 96 G HA3 -0.338 3.602 3.960 -0.033 0.000 0.183 96 G C -1.630 173.243 174.900 -0.046 0.000 1.004 96 G CA -0.230 44.816 45.100 -0.090 0.000 0.677 96 G HN -0.018 7.966 8.290 -0.232 0.167 0.512 97 N N -0.976 117.673 118.700 -0.085 0.000 2.577 97 N HA 0.529 5.349 4.740 -0.007 -0.084 0.285 97 N C -2.051 173.486 175.510 0.045 0.000 1.309 97 N CA -0.863 52.156 53.050 -0.051 0.000 0.798 97 N CB 4.166 42.541 38.487 -0.187 0.000 1.463 97 N HN -0.751 7.534 8.380 -0.158 0.000 0.518 98 T N 2.274 116.887 114.554 0.099 0.000 2.930 98 T HA 0.433 5.083 4.350 0.187 -0.188 0.313 98 T C -1.713 173.061 174.700 0.124 0.000 1.019 98 T CA 0.012 62.227 62.100 0.191 0.000 1.004 98 T CB 1.443 70.478 68.868 0.278 0.000 0.987 98 T HN 0.670 8.943 8.240 0.055 0.000 0.456 99 L N 9.401 130.609 121.223 -0.025 0.000 2.485 99 L HA 0.084 4.510 4.340 -0.086 -0.138 0.279 99 L C -1.346 175.497 176.870 -0.044 0.000 1.124 99 L CA -0.456 54.321 54.840 -0.105 0.000 0.888 99 L CB 0.654 42.512 42.059 -0.334 0.000 1.217 99 L HN 0.559 8.746 8.230 -0.072 0.000 0.464 100 G N 7.967 116.758 108.800 -0.015 0.000 2.571 100 G HA2 0.308 4.433 3.960 0.014 0.000 0.327 100 G HA3 0.308 4.372 3.960 0.174 0.000 0.327 100 G C -1.488 173.325 174.900 -0.144 0.000 1.008 100 G CA -1.020 44.087 45.100 0.012 0.000 1.136 100 G HN 0.818 9.056 8.290 -0.087 0.000 0.444 101 V N 7.477 127.144 119.914 -0.411 0.000 2.614 101 V HA -0.152 3.874 4.120 -0.158 0.000 0.291 101 V C -1.587 174.325 176.094 -0.302 0.000 1.049 101 V CA 0.871 62.899 62.300 -0.454 0.000 1.038 101 V CB 1.031 32.259 31.823 -0.992 0.000 0.980 101 V HN -0.082 7.736 8.190 -0.619 0.000 0.481 102 M N 6.414 126.023 119.600 0.016 0.000 2.259 102 M HA 0.360 4.813 4.480 -0.045 0.000 0.304 102 M C -2.176 174.312 176.300 0.313 0.000 1.019 102 M CA -2.171 53.200 55.300 0.118 0.000 0.922 102 M CB 2.261 35.008 32.600 0.246 0.000 1.600 102 M HN -0.143 8.218 8.290 0.119 0.000 0.433 103 F N 2.440 122.436 119.950 0.077 0.000 2.561 103 F HA 0.523 5.187 4.527 0.228 0.000 0.313 103 F C -3.126 172.718 175.800 0.073 0.000 1.126 103 F CA -1.060 57.004 58.000 0.107 0.000 0.918 103 F CB 2.103 41.118 39.000 0.025 0.000 1.199 103 F HN 0.381 8.489 8.300 -0.321 0.000 0.444 104 S N 2.413 118.337 115.700 0.373 0.000 2.672 104 S HA 0.277 4.819 4.470 0.120 0.000 0.291 104 S C -1.578 173.234 174.600 0.354 0.000 1.145 104 S CA -0.517 57.864 58.200 0.301 0.000 1.013 104 S CB 2.534 66.013 63.200 0.465 0.000 1.017 104 S HN 0.262 8.861 8.310 0.482 0.000 0.487 105 V N 5.959 126.045 119.914 0.287 0.000 2.340 105 V HA 0.399 4.761 4.120 0.403 0.000 0.277 105 V C -2.062 174.174 176.094 0.237 0.000 1.017 105 V CA -3.424 59.071 62.300 0.325 0.000 0.820 105 V CB 1.927 33.934 31.823 0.306 0.000 1.028 105 V HN 0.485 8.705 8.190 0.218 0.100 0.436 106 P HA 0.233 4.672 4.420 0.031 0.000 0.323 106 P C -0.697 176.430 177.300 -0.289 0.000 1.319 106 P CA 0.225 63.308 63.100 -0.029 0.000 0.741 106 P CB 1.287 32.985 31.700 -0.004 0.000 1.545 107 F N -3.706 115.917 119.950 -0.545 0.000 2.754 107 F HA 0.143 4.186 4.527 -0.806 0.000 0.316 107 F C -0.056 175.431 175.800 -0.521 0.000 0.959 107 F CA 1.131 58.780 58.000 -0.586 0.000 1.148 107 F CB 2.179 41.087 39.000 -0.153 0.000 0.951 107 F HN -0.102 8.119 8.300 -0.132 0.000 0.625 108 D N 3.034 123.260 120.400 -0.289 0.000 3.134 108 D HA 0.232 4.764 4.640 -0.181 0.000 0.248 108 D C 0.405 176.723 176.300 0.030 0.000 1.273 108 D CA -0.208 53.765 54.000 -0.045 0.000 0.904 108 D CB -2.264 38.717 40.800 0.303 0.000 1.089 108 D HN 0.473 8.844 8.370 0.001 0.000 0.478 109 Y N -1.145 119.185 120.300 0.050 0.000 2.465 109 Y HA -0.232 4.623 4.550 0.141 -0.221 0.289 109 Y C 1.381 177.251 175.900 -0.049 0.000 1.150 109 Y CA 1.200 59.329 58.100 0.049 0.000 1.293 109 Y CB -0.909 37.560 38.460 0.016 0.000 0.977 109 Y HN -0.776 7.000 8.280 -0.688 0.092 0.556 110 N N -2.541 116.153 118.700 -0.009 0.000 2.430 110 N HA -0.281 4.287 4.740 -0.287 0.000 0.186 110 N C -0.262 174.854 175.510 -0.656 0.000 1.032 110 N CA 2.167 54.998 53.050 -0.366 0.000 0.893 110 N CB -0.539 37.652 38.487 -0.494 0.000 0.957 110 N HN 0.165 8.504 8.380 0.033 0.060 0.442 111 W N -3.051 118.141 121.300 -0.181 0.000 4.705 111 W HA 0.102 4.645 4.660 -0.194 0.000 0.194 111 W C 0.102 176.482 176.519 -0.233 0.000 0.966 111 W CA 0.874 58.027 57.345 -0.321 0.000 2.145 111 W CB 0.660 29.722 29.460 -0.664 0.000 0.852 111 W HN -0.495 7.626 8.180 0.005 0.062 0.946 112 Y N -0.627 119.846 120.300 0.289 0.000 2.359 112 Y HA 0.064 4.705 4.550 0.152 0.000 0.334 112 Y C 0.244 176.258 175.900 0.191 0.000 1.058 112 Y CA -0.003 58.202 58.100 0.175 0.000 1.244 112 Y CB -0.701 37.823 38.460 0.106 0.000 1.187 112 Y HN -0.537 7.636 8.280 -0.179 0.000 0.510 113 S N 2.427 118.331 115.700 0.341 0.000 2.617 113 S HA -0.017 4.677 4.470 0.373 0.000 0.259 113 S C -0.097 174.744 174.600 0.402 0.000 1.301 113 S CA 0.271 58.699 58.200 0.379 0.000 0.984 113 S CB 0.928 64.437 63.200 0.514 0.000 0.954 113 S HN 0.371 8.863 8.310 0.303 0.000 0.572 114 N N 0.360 119.364 118.700 0.508 0.000 2.844 114 N HA 0.129 5.189 4.740 0.534 0.000 0.268 114 N C -1.245 174.636 175.510 0.618 0.000 1.574 114 N CA -1.028 52.343 53.050 0.536 0.000 0.838 114 N CB -0.280 38.504 38.487 0.494 0.000 1.177 114 N HN 0.174 8.866 8.380 0.520 0.000 0.495 115 W N 2.365 123.737 121.300 0.120 0.000 2.190 115 W HA 0.143 4.986 4.660 -0.067 -0.224 0.330 115 W C 0.324 176.889 176.519 0.076 0.000 1.299 115 W CA -1.049 56.164 57.345 -0.220 0.000 1.215 115 W CB 0.111 29.026 29.460 -0.909 0.000 1.147 115 W HN -0.387 8.017 8.180 0.374 0.000 0.563 116 W N 0.949 122.380 121.300 0.218 0.000 3.129 116 W HA 0.262 5.093 4.660 0.284 0.000 0.333 116 W C -2.801 173.835 176.519 0.195 0.000 1.141 116 W CA -1.633 55.852 57.345 0.235 0.000 1.224 116 W CB 2.870 32.468 29.460 0.231 0.000 1.393 116 W HN -0.183 8.011 8.180 0.023 0.000 0.499 117 D N -0.971 119.640 120.400 0.352 0.000 2.579 117 D HA 0.168 4.805 4.640 -0.005 0.000 0.257 117 D C -2.892 173.561 176.300 0.256 0.000 1.176 117 D CA -1.303 52.799 54.000 0.170 0.000 0.914 117 D CB 3.888 44.754 40.800 0.109 0.000 1.431 117 D HN -0.388 8.275 8.370 0.489 0.000 0.454 118 V N -1.394 118.615 119.914 0.158 0.000 2.711 118 V HA 0.401 4.730 4.120 0.083 -0.159 0.304 118 V C -1.528 174.596 176.094 0.051 0.000 1.097 118 V CA -1.889 60.481 62.300 0.117 0.000 0.906 118 V CB 2.887 34.817 31.823 0.178 0.000 1.015 118 V HN 0.117 8.365 8.190 0.096 0.000 0.427 119 K N 4.261 124.643 120.400 -0.030 0.000 2.409 119 K HA 0.370 4.712 4.320 0.036 0.000 0.252 119 K C -2.728 173.782 176.600 -0.150 0.000 1.036 119 K CA -3.104 53.138 56.287 -0.075 0.000 0.871 119 K CB 3.700 36.102 32.500 -0.164 0.000 1.374 119 K HN 0.064 8.277 8.250 -0.063 0.000 0.459 120 I N 0.141 120.641 120.570 -0.117 0.000 2.493 120 I HA 0.325 4.596 4.170 -0.185 -0.212 0.279 120 I C -0.868 175.034 176.117 -0.357 0.000 1.045 120 I CA -0.761 60.400 61.300 -0.231 0.000 1.106 120 I CB 1.314 39.192 38.000 -0.203 0.000 1.216 120 I HN -0.339 7.903 8.210 0.055 0.000 0.459 121 Y N 6.491 126.722 120.300 -0.114 0.000 2.578 121 Y HA -0.023 4.503 4.550 -0.041 0.000 0.339 121 Y C -0.027 175.777 175.900 -0.161 0.000 1.231 121 Y CA -0.698 57.351 58.100 -0.085 0.000 1.461 121 Y CB 0.152 38.600 38.460 -0.019 0.000 1.323 121 Y HN 0.388 8.649 8.280 -0.032 0.000 0.590 122 P HA 0.062 4.550 4.420 -0.144 -0.155 0.247 122 P C -1.307 176.017 177.300 0.040 0.000 1.225 122 P CA 0.009 63.097 63.100 -0.020 0.000 0.768 122 P CB 0.431 32.156 31.700 0.040 0.000 1.020 123 G N -2.711 106.143 108.800 0.090 0.000 2.495 123 G HA2 -0.009 4.173 3.960 0.159 0.000 0.294 123 G HA3 -0.009 4.005 3.960 0.089 0.000 0.294 123 G C -1.770 173.206 174.900 0.127 0.000 1.397 123 G CA -1.196 43.977 45.100 0.121 0.000 0.790 123 G HN -0.858 7.395 8.290 0.124 0.111 0.486 124 K N 1.047 121.511 120.400 0.106 0.000 2.320 124 K HA -0.260 4.033 4.320 -0.046 0.000 0.273 124 K C -0.406 176.116 176.600 -0.130 0.000 1.146 124 K CA 0.644 56.887 56.287 -0.073 0.000 1.144 124 K CB -1.160 31.185 32.500 -0.258 0.000 0.878 124 K HN 0.150 8.484 8.250 0.140 0.000 0.458 125 R N 5.778 126.166 120.500 -0.186 0.000 2.686 125 R HA 0.146 4.309 4.340 -0.296 0.000 0.283 125 R C -1.210 174.877 176.300 -0.355 0.000 0.978 125 R CA -1.309 54.563 56.100 -0.379 0.000 0.897 125 R CB 2.962 32.779 30.300 -0.806 0.000 1.192 125 R HN -0.496 7.710 8.270 -0.105 0.000 0.457 126 R N 2.317 122.641 120.500 -0.292 0.000 2.652 126 R HA 0.114 4.524 4.340 -0.110 -0.136 0.272 126 R C -0.767 175.443 176.300 -0.152 0.000 1.162 126 R CA -0.437 55.560 56.100 -0.172 0.000 1.199 126 R CB 0.803 31.031 30.300 -0.121 0.000 1.166 126 R HN 0.088 8.185 8.270 -0.287 0.000 0.597 127 A N -1.117 121.697 122.820 -0.010 0.000 2.311 127 A HA 0.277 4.665 4.320 0.113 0.000 0.306 127 A C -1.651 175.961 177.584 0.047 0.000 1.189 127 A CA -0.736 51.358 52.037 0.095 0.000 0.791 127 A CB 1.831 20.942 19.000 0.184 0.000 1.172 127 A HN -0.278 8.065 8.150 0.007 -0.188 0.481 128 D N 1.846 122.222 120.400 -0.040 0.000 2.579 128 D HA 0.140 4.311 4.640 -0.781 0.000 0.257 128 D C 0.248 176.422 176.300 -0.209 0.000 1.176 128 D CA -1.081 52.708 54.000 -0.352 0.000 0.914 128 D CB 3.089 43.721 40.800 -0.280 0.000 1.431 128 D HN -0.264 8.132 8.370 0.043 0.000 0.454 129 Q N 1.709 121.274 119.800 -0.391 0.000 2.112 129 Q HA -0.271 4.366 4.340 0.495 0.000 0.206 129 Q C 1.832 177.845 176.000 0.021 0.000 0.987 129 Q CA 4.749 60.585 55.803 0.054 0.000 0.858 129 Q CB -0.227 28.517 28.738 0.010 0.000 0.905 129 Q HN 0.490 8.257 8.270 -0.837 0.000 0.420 130 G N -1.640 107.127 108.800 -0.056 0.000 2.480 130 G HA2 -0.308 3.603 3.960 -0.082 0.000 0.216 130 G HA3 -0.308 3.618 3.960 -0.056 0.000 0.216 130 G C 1.480 176.384 174.900 0.007 0.000 1.200 130 G CA 2.356 47.426 45.100 -0.051 0.000 0.782 130 G HN 0.296 8.521 8.290 -0.108 0.000 0.554 131 M N 1.835 121.475 119.600 0.066 0.000 2.213 131 M HA -0.316 4.257 4.480 0.154 0.000 0.263 131 M C 1.779 178.226 176.300 0.244 0.000 1.062 131 M CA 3.477 58.876 55.300 0.165 0.000 1.105 131 M CB -0.316 32.408 32.600 0.208 0.000 1.385 131 M HN -0.592 7.715 8.290 0.030 0.000 0.417 132 Y N 1.701 122.071 120.300 0.117 0.000 2.070 132 Y HA -0.477 4.179 4.550 0.177 0.000 0.279 132 Y C 1.510 177.504 175.900 0.156 0.000 1.134 132 Y CA 2.171 60.359 58.100 0.147 0.000 1.113 132 Y CB -0.650 37.900 38.460 0.149 0.000 0.981 132 Y HN 0.340 8.801 8.280 0.303 0.000 0.487 133 E N -2.033 117.925 120.200 -0.402 0.000 2.153 133 E HA -0.455 3.475 4.350 -0.701 0.000 0.194 133 E C 2.048 178.589 176.600 -0.098 0.000 0.988 133 E CA 3.180 59.287 56.400 -0.488 0.000 0.811 133 E CB -0.335 29.039 29.700 -0.544 0.000 0.746 133 E HN -0.056 8.118 8.360 -0.311 0.000 0.466 134 D N -0.795 119.586 120.400 -0.032 0.000 2.178 134 D HA -0.211 4.337 4.640 -0.152 0.000 0.201 134 D C 1.165 177.604 176.300 0.232 0.000 0.980 134 D CA 2.743 56.751 54.000 0.014 0.000 0.842 134 D CB 0.218 41.035 40.800 0.028 0.000 0.948 134 D HN 0.022 8.370 8.370 -0.036 0.000 0.472 135 M N -2.999 116.764 119.600 0.273 0.000 2.516 135 M HA -0.023 4.642 4.480 0.308 0.000 0.259 135 M C 1.698 178.220 176.300 0.370 0.000 1.146 135 M CA 0.031 55.512 55.300 0.302 0.000 1.122 135 M CB 0.781 33.505 32.600 0.205 0.000 1.341 135 M HN -0.709 7.723 8.290 0.236 0.000 0.478 136 Y N 3.394 123.861 120.300 0.278 0.000 2.081 136 Y HA -0.476 4.297 4.550 0.371 0.000 0.280 136 Y C 1.588 177.765 175.900 0.462 0.000 1.163 136 Y CA 4.006 62.300 58.100 0.323 0.000 1.135 136 Y CB -0.076 38.465 38.460 0.136 0.000 0.970 136 Y HN 0.336 8.882 8.280 0.443 0.000 0.498 137 Y N -2.345 118.201 120.300 0.411 0.000 2.569 137 Y HA -0.173 4.773 4.550 0.661 0.000 0.293 137 Y C 0.866 176.960 175.900 0.324 0.000 1.144 137 Y CA -0.106 58.259 58.100 0.442 0.000 1.321 137 Y CB -1.032 37.598 38.460 0.282 0.000 0.982 137 Y HN -0.449 8.303 8.280 0.786 0.000 0.558 138 G N 0.188 109.007 108.800 0.032 0.000 2.430 138 G HA2 -0.263 3.413 3.960 -0.473 0.000 0.216 138 G HA3 -0.263 3.736 3.960 -0.017 -0.049 0.216 138 G C -0.414 174.362 174.900 -0.206 0.000 1.146 138 G CA 0.364 45.351 45.100 -0.189 0.000 0.793 138 G HN -0.229 8.045 8.290 0.333 0.215 0.537 139 N N 0.196 118.796 118.700 -0.167 0.000 2.682 139 N HA 0.423 4.935 4.740 -0.379 0.000 0.252 139 N C -2.359 172.843 175.510 -0.514 0.000 1.081 139 N CA -3.251 49.612 53.050 -0.312 0.000 0.844 139 N CB 0.966 39.330 38.487 -0.206 0.000 1.167 139 N HN -0.609 7.750 8.380 -0.035 0.000 0.523 140 P HA 0.051 3.188 4.420 -2.139 0.000 0.241 140 P C -2.351 174.258 177.300 -1.151 0.000 1.760 140 P CA 0.157 62.268 63.100 -1.648 0.000 1.081 140 P CB -1.803 28.658 31.700 -2.066 0.000 1.975 141 Y N 1.556 121.415 120.300 -0.735 0.000 2.334 141 Y HA 0.140 4.416 4.550 -0.457 0.000 0.336 141 Y C 0.356 176.120 175.900 -0.227 0.000 0.960 141 Y CA -1.335 56.418 58.100 -0.579 0.000 1.164 141 Y CB 2.361 40.233 38.460 -0.980 0.000 1.155 141 Y HN -0.120 7.778 8.280 -0.561 0.046 0.478 142 R N 3.459 124.069 120.500 0.184 0.000 2.310 142 R HA 0.114 4.921 4.340 0.431 -0.208 0.202 142 R C -0.762 175.764 176.300 0.377 0.000 0.933 142 R CA -0.061 56.231 56.100 0.319 0.000 1.054 142 R CB 0.702 31.119 30.300 0.196 0.000 0.985 142 R HN 0.287 8.607 8.270 0.082 0.000 0.489 143 G N -0.526 108.586 108.800 0.519 0.000 2.898 143 G HA2 -0.263 4.052 3.960 0.592 0.000 0.267 143 G HA3 -0.263 3.831 3.960 0.224 0.000 0.267 143 G C -2.050 172.870 174.900 0.033 0.000 1.061 143 G CA -0.600 44.722 45.100 0.369 0.000 1.230 143 G HN -0.166 8.371 8.290 0.535 0.074 0.569 144 D N 1.141 121.446 120.400 -0.158 0.000 2.371 144 D HA -0.134 4.317 4.640 -0.315 0.000 0.256 144 D C -0.374 175.724 176.300 -0.337 0.000 1.193 144 D CA 0.903 54.602 54.000 -0.501 0.000 0.881 144 D CB 1.061 41.057 40.800 -1.340 0.000 1.143 144 D HN 0.074 8.369 8.370 -0.125 0.000 0.473 145 N N 3.403 121.998 118.700 -0.176 0.000 2.407 145 N HA -0.287 4.519 4.740 -0.140 -0.151 0.250 145 N C 0.282 175.831 175.510 0.064 0.000 1.236 145 N CA 0.976 53.971 53.050 -0.091 0.000 0.879 145 N CB 0.822 39.249 38.487 -0.099 0.000 1.088 145 N HN -0.013 8.263 8.380 -0.173 0.000 0.450 146 G N 2.131 110.928 108.800 -0.006 0.000 3.141 146 G HA2 -0.226 3.737 3.960 0.004 0.000 0.205 146 G HA3 -0.226 3.862 3.960 0.212 0.000 0.205 146 G C -1.818 173.108 174.900 0.044 0.000 1.924 146 G CA -0.556 44.589 45.100 0.076 0.000 1.573 146 G HN 0.566 8.760 8.290 -0.161 0.000 0.591 147 W N 0.492 121.886 121.300 0.157 0.000 4.200 147 W HA 0.078 4.941 4.660 0.095 -0.145 0.272 147 W C -1.774 174.768 176.519 0.038 0.000 1.249 147 W CA -0.402 56.991 57.345 0.080 0.000 1.440 147 W CB 1.531 30.984 29.460 -0.011 0.000 0.941 147 W HN -0.359 8.129 8.180 0.514 0.000 0.395 148 Y N 4.292 124.684 120.300 0.154 0.000 2.442 148 Y HA 0.159 4.700 4.550 -0.015 0.000 0.344 148 Y C -2.416 173.361 175.900 -0.205 0.000 0.976 148 Y CA -0.578 57.464 58.100 -0.097 0.000 1.040 148 Y CB 3.548 41.813 38.460 -0.325 0.000 1.228 148 Y HN 0.605 9.142 8.280 0.428 0.000 0.451 149 Q N -0.621 119.114 119.800 -0.108 0.000 2.832 149 Q HA 0.216 4.429 4.340 -0.211 0.000 0.329 149 Q C -2.288 173.750 176.000 0.063 0.000 0.816 149 Q CA -1.159 54.616 55.803 -0.046 0.000 0.804 149 Q CB 2.170 30.998 28.738 0.149 0.000 1.376 149 Q HN 0.250 8.501 8.270 -0.030 0.000 0.503 150 K N -2.093 118.342 120.400 0.059 0.000 2.443 150 K HA 0.400 4.756 4.320 0.061 0.000 0.251 150 K C -1.587 175.031 176.600 0.030 0.000 0.972 150 K CA -1.615 54.702 56.287 0.050 0.000 0.833 150 K CB 3.395 35.907 32.500 0.020 0.000 1.317 150 K HN 0.320 8.605 8.250 0.058 0.000 0.441 151 N N 0.236 118.937 118.700 0.002 0.000 2.530 151 N HA -0.059 4.681 4.740 -0.000 0.000 0.273 151 N C -0.276 175.213 175.510 -0.035 0.000 1.173 151 N CA 0.574 53.614 53.050 -0.016 0.000 0.967 151 N CB 0.367 38.831 38.487 -0.037 0.000 1.109 151 N HN 0.123 8.499 8.380 -0.008 0.000 0.453 152 L N 0.807 122.006 121.223 -0.040 0.000 2.334 152 L HA 0.306 4.594 4.340 -0.086 0.000 0.272 152 L C 0.686 177.380 176.870 -0.293 0.000 1.020 152 L CA -1.254 53.533 54.840 -0.088 0.000 0.812 152 L CB 2.028 44.123 42.059 0.060 0.000 1.264 152 L HN 0.015 8.231 8.230 -0.024 0.000 0.439 153 G N -0.429 107.971 108.800 -0.668 0.000 2.527 153 G HA2 -0.200 3.431 3.960 -0.550 0.000 0.279 153 G HA3 -0.200 2.956 3.960 -1.341 0.000 0.279 153 G C -0.433 173.718 174.900 -1.249 0.000 1.374 153 G CA -0.136 44.334 45.100 -1.050 0.000 1.053 153 G HN 0.117 8.066 8.290 -0.569 0.000 0.539 154 Y N -8.342 111.968 120.300 0.016 0.000 4.819 154 Y HA -0.451 4.112 4.550 0.021 0.000 0.230 154 Y C -0.352 175.561 175.900 0.022 0.000 1.009 154 Y CA -0.026 58.087 58.100 0.021 0.000 1.971 154 Y CB -2.948 35.529 38.460 0.027 0.000 1.587 154 Y HN 0.180 8.057 8.280 -0.672 0.000 0.587 155 G N -2.264 106.513 108.800 -0.038 0.000 2.204 155 G HA2 -0.351 3.591 3.960 -0.030 0.000 0.244 155 G HA3 -0.351 3.625 3.960 0.027 0.000 0.244 155 G C -0.722 174.197 174.900 0.032 0.000 1.062 155 G CA -0.009 45.091 45.100 -0.000 0.000 0.798 155 G HN 0.122 8.219 8.290 -0.165 0.093 0.496 156 L N -1.572 119.667 121.223 0.026 0.000 2.333 156 L HA 0.340 4.725 4.340 0.075 0.000 0.263 156 L C -1.650 175.247 176.870 0.045 0.000 1.014 156 L CA -1.028 53.858 54.840 0.077 0.000 0.820 156 L CB 3.658 45.823 42.059 0.178 0.000 1.352 156 L HN -0.530 7.670 8.230 -0.050 0.000 0.421 157 R N -1.139 119.400 120.500 0.064 0.000 2.510 157 R HA 0.242 4.609 4.340 0.045 0.000 0.294 157 R C -1.922 174.430 176.300 0.086 0.000 1.056 157 R CA -0.904 55.227 56.100 0.052 0.000 0.918 157 R CB 2.352 32.664 30.300 0.020 0.000 1.187 157 R HN 0.255 8.574 8.270 0.082 0.000 0.437 158 M N 4.679 124.346 119.600 0.112 0.000 2.300 158 M HA 0.200 4.780 4.480 0.167 0.000 0.348 158 M C -2.545 173.855 176.300 0.166 0.000 1.151 158 M CA -0.599 54.797 55.300 0.161 0.000 1.046 158 M CB 3.034 35.752 32.600 0.196 0.000 1.647 158 M HN 0.037 8.385 8.290 0.097 0.000 0.451 159 K N 5.142 125.660 120.400 0.196 0.000 2.244 159 K HA 0.347 4.796 4.320 0.214 0.000 0.260 159 K C -1.982 174.934 176.600 0.528 0.000 0.951 159 K CA -1.753 54.680 56.287 0.243 0.000 0.826 159 K CB 2.730 35.224 32.500 -0.010 0.000 1.108 159 K HN 0.606 8.865 8.250 0.200 0.111 0.433 160 G N 2.040 111.232 108.800 0.653 0.000 2.672 160 G HA2 0.772 5.133 3.960 0.401 0.000 0.292 160 G HA3 0.772 5.038 3.960 0.509 0.000 0.292 160 G C -3.058 171.974 174.900 0.220 0.000 1.375 160 G CA -1.227 44.170 45.100 0.495 0.000 0.890 160 G HN -0.101 8.535 8.290 0.576 0.000 0.476 161 I N 0.417 120.785 120.570 -0.337 0.000 2.610 161 I HA 0.422 4.440 4.170 -0.254 0.000 0.289 161 I C -2.835 172.995 176.117 -0.478 0.000 1.163 161 I CA -1.076 59.899 61.300 -0.542 0.000 1.044 161 I CB 3.323 40.542 38.000 -1.302 0.000 1.251 161 I HN 0.711 8.684 8.210 -0.394 0.000 0.424 162 M N 7.170 126.572 119.600 -0.330 0.000 2.622 162 M HA 0.595 5.024 4.480 -0.313 -0.137 0.276 162 M C -1.950 174.237 176.300 -0.189 0.000 1.265 162 M CA -0.541 54.586 55.300 -0.288 0.000 0.850 162 M CB 5.477 37.880 32.600 -0.327 0.000 1.720 162 M HN 0.472 8.637 8.290 -0.208 0.000 0.465 163 T N -1.096 113.360 114.554 -0.163 0.000 2.903 163 T HA 0.538 4.970 4.350 -0.121 -0.155 0.299 163 T C 0.297 174.935 174.700 -0.103 0.000 1.093 163 T CA -2.560 59.460 62.100 -0.133 0.000 1.002 163 T CB 1.197 69.970 68.868 -0.157 0.000 1.127 163 T HN 0.512 8.653 8.240 -0.166 0.000 0.488 164 S N 4.231 119.875 115.700 -0.094 0.000 2.720 164 S HA -0.045 4.365 4.470 -0.099 0.000 0.222 164 S C 0.654 175.163 174.600 -0.151 0.000 0.958 164 S CA 1.240 59.377 58.200 -0.105 0.000 0.943 164 S CB -0.372 62.783 63.200 -0.076 0.000 0.779 164 S HN 0.396 8.649 8.310 -0.096 0.000 0.526 165 A N 0.996 123.734 122.820 -0.136 0.000 2.259 165 A HA -0.155 4.095 4.320 -0.118 0.000 0.212 165 A C 0.812 178.295 177.584 -0.167 0.000 1.178 165 A CA 0.893 52.853 52.037 -0.129 0.000 0.734 165 A CB -0.374 18.569 19.000 -0.095 0.000 0.774 165 A HN -0.299 7.669 8.150 -0.122 0.109 0.481 166 G N -1.275 107.364 108.800 -0.269 0.000 3.909 166 G HA2 -0.399 3.061 3.960 -0.834 0.000 0.218 166 G HA3 -0.399 3.345 3.960 -0.361 0.000 0.218 166 G C 0.241 175.024 174.900 -0.196 0.000 1.404 166 G CA 1.171 46.017 45.100 -0.423 0.000 0.905 166 G HN 0.256 8.273 8.290 -0.268 0.112 0.589 167 E N 1.889 122.043 120.200 -0.077 0.000 2.437 167 E HA 0.028 4.406 4.350 0.046 0.000 0.195 167 E C -0.680 175.914 176.600 -0.011 0.000 1.029 167 E CA -1.047 55.355 56.400 0.003 0.000 0.948 167 E CB 0.482 30.201 29.700 0.032 0.000 1.082 167 E HN -0.383 7.858 8.360 -0.088 0.067 0.456 168 A N 1.396 124.189 122.820 -0.046 0.000 2.429 168 A HA -0.056 4.242 4.320 -0.037 0.000 0.242 168 A C 0.134 177.686 177.584 -0.053 0.000 1.088 168 A CA 0.583 52.587 52.037 -0.055 0.000 0.784 168 A CB 0.647 19.590 19.000 -0.095 0.000 1.038 168 A HN -0.092 7.919 8.150 -0.075 0.094 0.501 169 K N -1.645 118.721 120.400 -0.057 0.000 2.127 169 K HA 0.094 4.368 4.320 -0.076 0.000 0.240 169 K C -1.319 175.184 176.600 -0.162 0.000 1.024 169 K CA -0.792 55.450 56.287 -0.075 0.000 0.918 169 K CB 1.525 34.021 32.500 -0.006 0.000 1.108 169 K HN -0.051 8.172 8.250 -0.044 0.000 0.485 170 M N 0.634 120.113 119.600 -0.202 0.000 2.151 170 M HA 0.427 4.826 4.480 -0.382 -0.148 0.290 170 M C -2.469 173.684 176.300 -0.245 0.000 0.965 170 M CA -0.209 54.903 55.300 -0.314 0.000 0.930 170 M CB 3.256 35.619 32.600 -0.395 0.000 1.560 170 M HN -0.221 7.972 8.290 -0.162 0.000 0.438 171 Q N 7.835 127.477 119.800 -0.263 0.000 2.330 171 Q HA 0.653 5.133 4.340 -0.063 -0.178 0.269 171 Q C -2.542 173.398 176.000 -0.101 0.000 1.022 171 Q CA -1.389 54.330 55.803 -0.140 0.000 0.796 171 Q CB 4.551 33.224 28.738 -0.109 0.000 1.271 171 Q HN 0.492 8.539 8.270 -0.371 0.000 0.450 172 I N 6.257 126.869 120.570 0.069 0.000 2.478 172 I HA 0.554 5.062 4.170 0.300 -0.158 0.287 172 I C -2.242 174.047 176.117 0.287 0.000 1.042 172 I CA -0.690 60.738 61.300 0.214 0.000 1.067 172 I CB 3.588 41.699 38.000 0.185 0.000 1.233 172 I HN 0.292 8.552 8.210 0.084 0.000 0.431 173 K N 7.008 127.613 120.400 0.342 0.000 2.345 173 K HA 0.570 5.174 4.320 0.212 -0.157 0.255 173 K C -1.654 175.056 176.600 0.185 0.000 0.934 173 K CA -2.304 54.125 56.287 0.236 0.000 0.801 173 K CB 4.072 36.698 32.500 0.211 0.000 1.137 173 K HN 0.880 9.291 8.250 0.443 0.104 0.424 174 I N 7.403 128.076 120.570 0.172 0.000 2.471 174 I HA -0.008 4.358 4.170 0.157 -0.102 0.286 174 I C -0.357 175.802 176.117 0.070 0.000 1.079 174 I CA 0.425 61.816 61.300 0.151 0.000 1.398 174 I CB 0.015 38.148 38.000 0.220 0.000 1.403 174 I HN 0.008 8.321 8.210 0.171 0.000 0.530 175 S N 8.575 124.299 115.700 0.040 0.000 2.664 175 S HA 0.256 4.722 4.470 -0.007 0.000 0.262 175 S C -1.016 173.585 174.600 0.002 0.000 1.229 175 S CA -1.147 57.050 58.200 -0.006 0.000 1.151 175 S CB 1.065 64.227 63.200 -0.063 0.000 1.054 175 S HN 0.132 8.477 8.310 0.058 0.000 0.483 176 R N 0.000 120.507 120.500 0.012 0.000 2.786 176 R HA 0.000 4.353 4.340 0.021 0.000 0.208 176 R CA 0.000 56.108 56.100 0.013 0.000 0.921 176 R CB 0.000 30.314 30.300 0.023 0.000 0.687 176 R HN 0.000 8.278 8.270 0.013 0.000 0.535