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 2gkc_1_A DATA FIRST_RESID 1 DATA SEQUENCE NYDPFVRHSV TVKADRKTAF KTFLEGFPEW WPNNFRTTKV GAPLGVDKKG DATA SEQUENCE GRWYEIDEQG EEHTFGLIRK VDEPDTLVIG WRLNGFGRID PDNSSEFTVT DATA SEQUENCE FVADGQKKTR VDVEHTHFDR MGTKHAKRVR NGMDKGWPTI LQSFQDKIDE DATA SEQUENCE EGAKK 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 N HA 0.000 4.679 4.740 -0.101 0.000 0.220 1 N C 0.000 175.230 175.510 -0.467 0.000 1.280 1 N CA 0.000 52.881 53.050 -0.281 0.000 0.885 1 N CB 0.000 38.336 38.487 -0.252 0.000 1.341 2 Y N 0.097 120.442 120.300 0.076 0.000 3.074 2 Y HA -0.591 4.032 4.550 0.122 0.000 0.485 2 Y C -1.266 174.671 175.900 0.063 0.000 1.081 2 Y CA 1.991 60.149 58.100 0.097 0.000 2.830 2 Y CB -2.258 36.277 38.460 0.126 0.000 0.812 2 Y HN 0.399 8.759 8.280 0.133 0.000 0.542 3 D N -0.253 120.147 120.400 -0.000 0.000 2.355 3 D HA 0.311 5.028 4.640 0.129 0.000 0.233 3 D C -0.777 175.494 176.300 -0.047 0.000 0.997 3 D CA 2.276 56.289 54.000 0.022 0.000 0.920 3 D CB -0.212 40.580 40.800 -0.013 0.000 1.063 3 D HN -0.360 7.733 8.370 -0.292 0.102 0.465 4 P HA -0.013 4.358 4.420 -0.082 0.000 0.214 4 P C -1.561 175.703 177.300 -0.061 0.000 1.167 4 P CA 1.227 64.201 63.100 -0.210 0.000 0.882 4 P CB 0.651 32.063 31.700 -0.479 0.000 0.777 5 F N -8.350 111.614 119.950 0.024 0.000 2.596 5 F HA 0.638 5.407 4.527 0.082 -0.192 0.311 5 F C -1.534 174.296 175.800 0.050 0.000 1.116 5 F CA -2.344 55.685 58.000 0.049 0.000 0.957 5 F CB 2.042 41.059 39.000 0.028 0.000 1.250 5 F HN -0.855 7.085 8.300 -0.601 0.000 0.444 6 V N 3.752 123.830 119.914 0.272 0.000 2.320 6 V HA 0.113 4.332 4.120 0.165 0.000 0.265 6 V C -1.674 174.527 176.094 0.178 0.000 1.048 6 V CA -0.659 61.759 62.300 0.195 0.000 0.865 6 V CB 0.851 32.760 31.823 0.144 0.000 1.043 6 V HN 0.233 8.725 8.190 0.302 -0.121 0.474 7 R N 7.965 128.563 120.500 0.163 0.000 2.358 7 R HA 0.732 5.384 4.340 0.082 -0.263 0.309 7 R C -1.182 175.117 176.300 -0.002 0.000 1.026 7 R CA -1.521 54.636 56.100 0.095 0.000 0.909 7 R CB 0.944 31.314 30.300 0.116 0.000 1.153 7 R HN 0.097 8.458 8.270 0.151 0.000 0.515 8 H N 5.635 124.673 119.070 -0.053 0.000 2.469 8 H HA 0.325 4.831 4.556 -0.083 0.000 0.342 8 H C -1.223 174.039 175.328 -0.110 0.000 1.115 8 H CA -0.838 55.151 56.048 -0.098 0.000 1.204 8 H CB 3.260 32.928 29.762 -0.157 0.000 1.492 8 H HN -0.223 8.112 8.280 0.093 0.000 0.499 9 S N 4.674 120.350 115.700 -0.040 0.000 2.552 9 S HA 0.728 5.386 4.470 -0.058 -0.222 0.314 9 S C -0.976 173.605 174.600 -0.032 0.000 1.099 9 S CA -1.322 56.849 58.200 -0.049 0.000 1.070 9 S CB 1.407 64.571 63.200 -0.061 0.000 0.998 9 S HN 0.282 8.524 8.310 -0.113 0.000 0.474 10 V N 4.593 124.483 119.914 -0.040 0.000 2.531 10 V HA 0.289 4.410 4.120 0.002 0.000 0.301 10 V C -0.875 175.216 176.094 -0.005 0.000 1.034 10 V CA -0.992 61.302 62.300 -0.009 0.000 0.865 10 V CB 2.292 34.131 31.823 0.026 0.000 0.995 10 V HN 0.194 8.341 8.190 -0.072 0.000 0.424 11 T N 5.105 119.670 114.554 0.019 0.000 2.743 11 T HA 0.313 4.814 4.350 0.022 -0.138 0.292 11 T C -0.616 174.118 174.700 0.058 0.000 0.972 11 T CA -1.096 61.021 62.100 0.028 0.000 0.967 11 T CB 0.213 69.091 68.868 0.017 0.000 0.926 11 T HN 0.172 8.425 8.240 0.021 0.000 0.459 12 V N 6.276 126.235 119.914 0.075 0.000 2.384 12 V HA 0.174 4.352 4.120 0.096 0.000 0.287 12 V C -1.153 174.987 176.094 0.076 0.000 1.020 12 V CA -0.820 61.540 62.300 0.099 0.000 0.850 12 V CB 1.632 33.547 31.823 0.154 0.000 0.987 12 V HN 0.517 8.748 8.190 0.068 0.000 0.436 13 K N 7.297 127.734 120.400 0.061 0.000 2.684 13 K HA 0.165 4.511 4.320 0.044 0.000 0.215 13 K C -1.322 175.305 176.600 0.045 0.000 1.073 13 K CA 0.063 56.378 56.287 0.046 0.000 1.197 13 K CB -0.580 31.940 32.500 0.034 0.000 0.955 13 K HN 0.564 8.852 8.250 0.063 0.000 0.473 14 A N -1.844 121.010 122.820 0.058 0.000 2.195 14 A HA 0.114 4.459 4.320 0.040 0.000 0.212 14 A C -1.929 175.686 177.584 0.051 0.000 2.368 14 A CA 0.119 52.187 52.037 0.052 0.000 1.424 14 A CB 1.706 20.741 19.000 0.059 0.000 1.095 14 A HN -0.031 8.075 8.150 0.072 0.087 0.516 15 D N -4.576 115.862 120.400 0.063 0.000 2.725 15 D HA 0.136 4.805 4.640 0.049 0.000 0.292 15 D C 0.065 176.402 176.300 0.061 0.000 1.288 15 D CA -0.404 53.626 54.000 0.051 0.000 0.784 15 D CB 1.602 42.420 40.800 0.029 0.000 1.308 15 D HN -0.614 7.803 8.370 0.079 0.000 0.429 16 R N -0.618 119.895 120.500 0.021 0.000 2.120 16 R HA -0.325 4.001 4.340 -0.023 0.000 0.234 16 R C 2.032 178.296 176.300 -0.060 0.000 1.123 16 R CA 3.574 59.645 56.100 -0.047 0.000 0.975 16 R CB 0.135 30.373 30.300 -0.104 0.000 0.866 16 R HN 0.506 8.782 8.270 0.010 0.000 0.446 17 K N -2.580 117.810 120.400 -0.015 0.000 2.167 17 K HA -0.160 4.174 4.320 0.023 0.000 0.203 17 K C 2.141 178.801 176.600 0.100 0.000 1.052 17 K CA 2.907 59.212 56.287 0.030 0.000 0.956 17 K CB -0.104 32.401 32.500 0.010 0.000 0.735 17 K HN -0.280 8.056 8.250 -0.013 -0.094 0.451 18 T N -0.776 113.831 114.554 0.089 0.000 2.942 18 T HA -0.164 4.242 4.350 0.093 0.000 0.265 18 T C 1.431 176.225 174.700 0.156 0.000 1.062 18 T CA 3.332 65.494 62.100 0.103 0.000 1.139 18 T CB -0.543 68.374 68.868 0.080 0.000 0.883 18 T HN -0.604 7.835 8.240 0.068 -0.158 0.468 19 A N 2.941 125.877 122.820 0.194 0.000 1.929 19 A HA -0.089 4.449 4.320 0.362 0.000 0.216 19 A C 1.262 179.067 177.584 0.370 0.000 1.176 19 A CA 2.665 54.892 52.037 0.317 0.000 0.628 19 A CB -0.752 18.455 19.000 0.346 0.000 0.816 19 A HN -0.429 7.812 8.150 0.151 0.000 0.444 20 F N -1.501 118.477 119.950 0.046 0.000 2.259 20 F HA -0.252 4.303 4.527 0.046 0.000 0.298 20 F C 1.413 177.263 175.800 0.083 0.000 1.088 20 F CA 2.838 60.843 58.000 0.009 0.000 1.358 20 F CB 0.558 39.474 39.000 -0.139 0.000 1.040 20 F HN -0.567 7.874 8.300 0.235 0.000 0.505 21 K N -2.054 118.431 120.400 0.142 0.000 2.155 21 K HA -0.288 4.019 4.320 -0.020 0.000 0.203 21 K C 1.602 178.225 176.600 0.039 0.000 1.052 21 K CA 3.462 59.779 56.287 0.050 0.000 0.948 21 K CB 0.261 32.805 32.500 0.073 0.000 0.728 21 K HN -0.497 7.876 8.250 0.205 0.000 0.448 22 T N -1.019 113.600 114.554 0.109 0.000 2.978 22 T HA -0.157 4.221 4.350 0.047 0.000 0.262 22 T C 1.865 176.638 174.700 0.122 0.000 1.063 22 T CA 3.146 65.301 62.100 0.093 0.000 1.140 22 T CB -0.308 68.598 68.868 0.063 0.000 0.886 22 T HN -0.361 7.976 8.240 0.162 0.000 0.470 23 F N -0.401 119.609 119.950 0.101 0.000 2.569 23 F HA -0.010 4.688 4.527 0.286 0.000 0.295 23 F C 0.992 176.854 175.800 0.104 0.000 1.115 23 F CA 3.455 61.558 58.000 0.171 0.000 1.450 23 F CB 0.755 39.861 39.000 0.176 0.000 1.107 23 F HN -0.673 7.862 8.300 0.392 0.000 0.563 24 L N -3.622 117.622 121.223 0.036 0.000 2.547 24 L HA 0.111 4.364 4.340 -0.145 0.000 0.218 24 L C 0.073 176.856 176.870 -0.145 0.000 1.048 24 L CA 1.348 56.080 54.840 -0.179 0.000 0.859 24 L CB 1.534 43.261 42.059 -0.555 0.000 1.128 24 L HN -0.511 7.721 8.230 0.004 0.000 0.483 25 E N -3.149 116.982 120.200 -0.116 0.000 2.330 25 E HA 0.053 4.341 4.350 -0.103 0.000 0.200 25 E C 0.368 176.914 176.600 -0.089 0.000 0.922 25 E CA -0.014 56.329 56.400 -0.095 0.000 0.935 25 E CB 2.086 31.737 29.700 -0.082 0.000 0.917 25 E HN -0.659 7.539 8.360 -0.101 0.101 0.491 26 G N -0.736 107.993 108.800 -0.117 0.000 2.504 26 G HA2 0.148 3.995 3.960 -0.187 0.000 0.326 26 G HA3 0.148 3.989 3.960 -0.197 0.000 0.326 26 G C -2.418 172.119 174.900 -0.605 0.000 1.073 26 G CA -0.061 44.898 45.100 -0.235 0.000 1.030 26 G HN -0.256 7.987 8.290 -0.079 0.000 0.448 27 F N 3.187 122.701 119.950 -0.728 0.000 2.514 27 F HA 0.438 3.759 4.527 -2.010 0.000 0.281 27 F C -0.708 174.662 175.800 -0.716 0.000 1.060 27 F CA 1.879 59.258 58.000 -1.034 0.000 1.397 27 F CB 0.660 39.350 39.000 -0.515 0.000 1.129 27 F HN -0.331 7.837 8.300 -0.220 0.000 0.620 28 P HA -0.036 4.376 4.420 -0.013 0.000 0.236 28 P C -0.022 177.244 177.300 -0.056 0.000 1.177 28 P CA 1.072 64.129 63.100 -0.071 0.000 0.773 28 P CB -0.377 31.311 31.700 -0.021 0.000 0.878 29 E N -4.443 115.677 120.200 -0.132 0.000 2.511 29 E HA -0.106 4.279 4.350 0.058 0.000 0.196 29 E C -0.459 176.236 176.600 0.159 0.000 1.066 29 E CA -0.143 56.254 56.400 -0.004 0.000 0.871 29 E CB -0.948 28.732 29.700 -0.034 0.000 0.863 29 E HN 0.110 8.262 8.360 -0.264 0.050 0.520 30 W N -0.954 120.370 121.300 0.039 0.000 2.272 30 W HA -0.017 4.698 4.660 0.092 0.000 0.318 30 W C -0.165 176.410 176.519 0.093 0.000 1.255 30 W CA -0.713 56.676 57.345 0.073 0.000 1.200 30 W CB 0.035 29.530 29.460 0.058 0.000 1.170 30 W HN -0.859 7.235 8.180 -0.037 0.064 0.549 31 W N 2.524 123.854 121.300 0.049 0.000 2.842 31 W HA 0.278 4.665 4.660 -0.454 0.000 0.267 31 W C -0.840 175.535 176.519 -0.239 0.000 1.219 31 W CA 0.407 57.610 57.345 -0.236 0.000 1.458 31 W CB -0.349 29.006 29.460 -0.175 0.000 1.006 31 W HN 0.101 8.543 8.180 0.438 0.000 0.603 32 P HA -0.254 4.234 4.420 0.113 0.000 0.205 32 P C -0.116 177.241 177.300 0.095 0.000 1.164 32 P CA 1.785 64.925 63.100 0.066 0.000 0.938 32 P CB 0.130 31.800 31.700 -0.051 0.000 0.777 33 N N -5.880 112.866 118.700 0.077 0.000 2.332 33 N HA 0.009 4.858 4.740 0.182 0.000 0.190 33 N C -1.195 174.419 175.510 0.174 0.000 1.117 33 N CA 0.217 53.345 53.050 0.130 0.000 0.883 33 N CB 1.096 39.623 38.487 0.066 0.000 1.089 33 N HN -0.047 8.357 8.380 0.040 0.000 0.480 34 N N 0.712 119.502 118.700 0.150 0.000 2.602 34 N HA 0.027 4.880 4.740 0.187 0.000 0.238 34 N C -1.466 174.087 175.510 0.071 0.000 1.084 34 N CA 0.088 53.241 53.050 0.171 0.000 0.952 34 N CB -1.484 37.152 38.487 0.248 0.000 1.244 34 N HN -0.115 8.346 8.380 0.135 0.000 0.512 35 F N 2.435 122.381 119.950 -0.008 0.000 2.500 35 F HA 0.035 4.467 4.527 -0.157 0.000 0.285 35 F C 0.710 176.479 175.800 -0.051 0.000 1.088 35 F CA 1.260 59.202 58.000 -0.098 0.000 1.432 35 F CB 1.142 40.046 39.000 -0.160 0.000 1.131 35 F HN -0.367 8.103 8.300 0.283 0.000 0.582 36 R N -0.747 119.856 120.500 0.172 0.000 2.543 36 R HA 0.236 4.636 4.340 0.100 0.000 0.268 36 R C -1.448 174.909 176.300 0.096 0.000 1.067 36 R CA -0.524 55.642 56.100 0.111 0.000 1.142 36 R CB 1.620 31.972 30.300 0.086 0.000 1.110 36 R HN -0.193 8.188 8.270 0.186 0.000 0.549 37 T N -3.125 111.473 114.554 0.073 0.000 2.929 37 T HA 0.810 5.430 4.350 0.071 -0.227 0.284 37 T C 1.437 176.170 174.700 0.055 0.000 1.014 37 T CA -1.756 60.380 62.100 0.061 0.000 1.051 37 T CB 1.572 70.467 68.868 0.045 0.000 1.028 37 T HN -0.225 8.053 8.240 0.064 0.000 0.485 38 T N -0.878 113.705 114.554 0.048 0.000 12.493 38 T HA -0.616 3.878 4.350 0.021 -0.132 0.412 38 T C 0.529 175.261 174.700 0.053 0.000 1.492 38 T CA 2.500 64.621 62.100 0.036 0.000 2.445 38 T CB -1.680 67.203 68.868 0.025 0.000 2.784 38 T HN 0.267 8.534 8.240 0.046 0.000 0.755 39 K N 1.101 121.547 120.400 0.077 0.000 2.056 39 K HA 0.033 4.564 4.320 0.109 -0.145 0.205 39 K C -0.576 176.142 176.600 0.197 0.000 1.035 39 K CA 1.789 58.144 56.287 0.113 0.000 0.955 39 K CB 1.585 34.135 32.500 0.083 0.000 0.769 39 K HN -0.479 7.731 8.250 0.072 0.083 0.447 40 V N -0.009 120.020 119.914 0.192 0.000 2.326 40 V HA 0.124 4.448 4.120 0.340 0.000 0.254 40 V C -1.960 174.270 176.094 0.228 0.000 1.022 40 V CA -1.680 60.774 62.300 0.257 0.000 1.074 40 V CB -0.139 31.816 31.823 0.219 0.000 1.305 40 V HN -0.238 8.038 8.190 0.143 0.000 0.506 41 G N 4.229 113.176 108.800 0.245 0.000 2.273 41 G HA2 -0.105 4.121 3.960 0.443 0.000 0.208 41 G HA3 -0.105 4.071 3.960 0.199 -0.096 0.208 41 G C -2.755 172.243 174.900 0.162 0.000 1.779 41 G CA -0.129 45.130 45.100 0.265 0.000 1.173 41 G HN -0.789 7.803 8.290 0.217 -0.172 0.616 42 A N 2.896 125.787 122.820 0.119 0.000 2.281 42 A HA 0.439 4.762 4.320 0.005 0.000 0.329 42 A C -1.844 175.707 177.584 -0.054 0.000 1.122 42 A CA -2.888 49.136 52.037 -0.021 0.000 0.850 42 A CB 1.182 20.114 19.000 -0.113 0.000 1.207 42 A HN -0.216 8.049 8.150 0.192 0.000 0.495 43 P HA -0.116 4.277 4.420 -0.045 0.000 0.220 43 P C -0.507 176.733 177.300 -0.101 0.000 1.148 43 P CA 1.784 64.846 63.100 -0.063 0.000 0.803 43 P CB 0.462 32.132 31.700 -0.050 0.000 0.782 44 L N -5.583 115.545 121.223 -0.158 0.000 2.737 44 L HA 0.028 4.283 4.340 -0.141 0.000 0.182 44 L C 2.036 178.699 176.870 -0.344 0.000 1.361 44 L CA 1.074 55.803 54.840 -0.185 0.000 0.955 44 L CB 0.661 42.636 42.059 -0.140 0.000 1.267 44 L HN -0.601 7.531 8.230 -0.165 0.000 0.572 45 G N -3.046 105.458 108.800 -0.492 0.000 2.812 45 G HA2 -0.331 3.099 3.960 -0.941 0.000 0.219 45 G HA3 -0.331 2.613 3.960 -1.694 0.000 0.219 45 G C -1.284 173.435 174.900 -0.302 0.000 1.275 45 G CA 0.704 45.276 45.100 -0.878 0.000 0.769 45 G HN -0.274 7.814 8.290 -0.336 0.000 0.527 46 V N 1.965 121.743 119.914 -0.227 0.000 2.487 46 V HA 0.215 4.132 4.120 -0.339 0.000 0.298 46 V C -1.547 174.412 176.094 -0.226 0.000 1.028 46 V CA -1.781 60.337 62.300 -0.303 0.000 0.860 46 V CB 0.763 32.297 31.823 -0.481 0.000 0.991 46 V HN -0.659 7.323 8.190 -0.227 0.072 0.427 47 D N 7.334 127.619 120.400 -0.193 0.000 2.392 47 D HA 0.305 4.882 4.640 -0.105 0.000 0.228 47 D C 0.195 176.425 176.300 -0.117 0.000 1.074 47 D CA -0.253 53.681 54.000 -0.110 0.000 0.838 47 D CB 1.876 42.660 40.800 -0.027 0.000 1.067 47 D HN 0.002 8.237 8.370 -0.226 0.000 0.511 48 K N 4.101 124.441 120.400 -0.100 0.000 2.305 48 K HA -0.059 4.214 4.320 -0.079 0.000 0.199 48 K C 0.804 177.387 176.600 -0.027 0.000 1.047 48 K CA 2.012 58.259 56.287 -0.067 0.000 0.976 48 K CB -0.170 32.296 32.500 -0.057 0.000 0.765 48 K HN 0.587 8.778 8.250 -0.098 0.000 0.474 49 K N -0.226 120.159 120.400 -0.025 0.000 2.148 49 K HA -0.157 4.159 4.320 -0.006 0.000 0.204 49 K C 1.215 177.813 176.600 -0.002 0.000 1.050 49 K CA 1.611 57.891 56.287 -0.011 0.000 0.942 49 K CB -0.470 32.020 32.500 -0.016 0.000 0.724 49 K HN 0.036 8.265 8.250 -0.036 0.000 0.446 50 G N -1.835 106.965 108.800 -0.000 0.000 2.834 50 G HA2 0.121 4.090 3.960 0.014 0.000 0.198 50 G HA3 0.121 4.094 3.960 0.020 0.000 0.198 50 G C -0.359 174.552 174.900 0.019 0.000 1.070 50 G CA -0.669 44.439 45.100 0.014 0.000 0.771 50 G HN -0.172 8.113 8.290 -0.007 0.000 0.601 51 G N 1.468 110.272 108.800 0.007 0.000 2.953 51 G HA2 -0.178 3.828 3.960 -0.035 0.000 0.203 51 G HA3 -0.178 3.795 3.960 0.022 0.000 0.203 51 G C -1.702 173.212 174.900 0.024 0.000 1.094 51 G CA -0.449 44.652 45.100 0.002 0.000 1.016 51 G HN -0.526 7.761 8.290 -0.005 0.000 0.535 52 R N -3.464 117.039 120.500 0.005 0.000 2.668 52 R HA 0.401 4.810 4.340 0.115 0.000 0.272 52 R C -2.244 174.070 176.300 0.023 0.000 1.019 52 R CA -1.822 54.323 56.100 0.076 0.000 0.894 52 R CB 3.129 33.539 30.300 0.183 0.000 1.228 52 R HN -0.582 7.666 8.270 -0.037 0.000 0.460 53 W N 1.907 123.180 121.300 -0.045 0.000 2.342 53 W HA 0.155 4.907 4.660 -0.001 -0.092 0.310 53 W C -0.781 175.587 176.519 -0.252 0.000 1.128 53 W CA -0.390 56.913 57.345 -0.069 0.000 1.322 53 W CB 0.575 30.029 29.460 -0.009 0.000 1.251 53 W HN 0.341 8.693 8.180 0.286 0.000 0.439 54 Y N 2.916 123.258 120.300 0.069 0.000 2.433 54 Y HA 0.166 4.712 4.550 -0.007 0.000 0.337 54 Y C -1.887 173.928 175.900 -0.141 0.000 1.026 54 Y CA -0.685 57.397 58.100 -0.029 0.000 1.037 54 Y CB 4.079 42.519 38.460 -0.034 0.000 1.245 54 Y HN -0.012 8.334 8.280 0.110 0.000 0.443 55 E N 3.283 123.496 120.200 0.021 0.000 2.191 55 E HA 0.291 4.506 4.350 -0.225 0.000 0.278 55 E C -1.491 175.090 176.600 -0.032 0.000 0.972 55 E CA -1.592 54.738 56.400 -0.116 0.000 0.804 55 E CB 2.366 31.953 29.700 -0.189 0.000 1.110 55 E HN 0.539 8.950 8.360 0.086 0.000 0.394 56 I N 5.114 125.645 120.570 -0.066 0.000 2.304 56 I HA 0.287 4.440 4.170 -0.029 0.000 0.291 56 I C -0.913 175.189 176.117 -0.024 0.000 1.018 56 I CA -2.224 59.051 61.300 -0.042 0.000 1.260 56 I CB -0.748 37.219 38.000 -0.055 0.000 1.390 56 I HN 0.302 8.445 8.210 -0.111 0.000 0.475 57 D N 6.416 126.811 120.400 -0.008 0.000 2.442 57 D HA 0.243 5.004 4.640 0.008 -0.116 0.254 57 D C 0.238 176.538 176.300 -0.001 0.000 1.069 57 D CA -1.432 52.571 54.000 0.005 0.000 1.017 57 D CB 3.579 44.391 40.800 0.020 0.000 1.172 57 D HN -0.373 7.992 8.370 -0.008 0.000 0.561 58 E N -1.570 118.633 120.200 0.004 0.000 2.274 58 E HA -0.189 4.159 4.350 -0.004 0.000 0.194 58 E C 0.533 177.131 176.600 -0.003 0.000 0.996 58 E CA 1.797 58.197 56.400 -0.000 0.000 0.840 58 E CB -0.044 29.658 29.700 0.003 0.000 0.772 58 E HN 0.342 8.708 8.360 0.010 0.000 0.491 59 Q N -0.904 118.896 119.800 -0.000 0.000 2.396 59 Q HA 0.153 4.491 4.340 -0.004 0.000 0.220 59 Q C 0.945 176.941 176.000 -0.007 0.000 0.900 59 Q CA 0.392 56.194 55.803 -0.002 0.000 0.925 59 Q CB 1.215 29.954 28.738 0.002 0.000 1.065 59 Q HN -0.181 8.220 8.270 0.004 -0.128 0.535 60 G N 0.243 109.039 108.800 -0.006 0.000 2.401 60 G HA2 -0.119 3.824 3.960 -0.027 0.000 0.068 60 G HA3 -0.119 3.832 3.960 -0.015 0.000 0.068 60 G C -2.185 172.709 174.900 -0.010 0.000 0.911 60 G CA -0.040 45.050 45.100 -0.016 0.000 1.242 60 G HN -0.423 7.866 8.290 -0.001 0.000 0.504 61 E N 1.974 122.180 120.200 0.009 0.000 2.199 61 E HA 0.716 5.259 4.350 0.051 -0.163 0.269 61 E C -0.725 175.931 176.600 0.092 0.000 0.899 61 E CA -1.049 55.387 56.400 0.060 0.000 0.772 61 E CB 2.642 32.383 29.700 0.068 0.000 1.155 61 E HN 0.073 8.439 8.360 0.010 0.000 0.408 62 E N 2.022 122.282 120.200 0.099 0.000 2.469 62 E HA 0.374 4.782 4.350 0.097 0.000 0.246 62 E C -0.823 175.812 176.600 0.058 0.000 0.969 62 E CA -1.729 54.724 56.400 0.088 0.000 0.881 62 E CB 3.362 33.115 29.700 0.087 0.000 1.320 62 E HN -0.164 8.258 8.360 0.102 0.000 0.421 63 H N -1.639 117.407 119.070 -0.041 0.000 3.092 63 H HA -0.108 4.381 4.556 -0.113 0.000 0.332 63 H C -0.844 174.397 175.328 -0.144 0.000 1.029 63 H CA 0.181 56.164 56.048 -0.108 0.000 1.376 63 H CB 0.490 30.170 29.762 -0.138 0.000 1.329 63 H HN 0.136 8.601 8.280 0.308 0.000 0.598 64 T N 0.415 114.858 114.554 -0.185 0.000 2.912 64 T HA 0.164 4.385 4.350 -0.214 0.000 0.288 64 T C -0.130 174.352 174.700 -0.364 0.000 1.030 64 T CA -1.777 60.171 62.100 -0.254 0.000 1.020 64 T CB 1.640 70.325 68.868 -0.304 0.000 1.056 64 T HN -0.223 7.941 8.240 -0.125 0.000 0.480 65 F N 3.817 123.432 119.950 -0.558 0.000 2.335 65 F HA -0.094 3.867 4.527 -0.944 0.000 0.296 65 F C -0.155 175.007 175.800 -1.064 0.000 1.091 65 F CA 2.377 59.730 58.000 -1.077 0.000 1.399 65 F CB 0.813 38.745 39.000 -1.781 0.000 1.067 65 F HN 0.416 8.610 8.300 -0.176 0.000 0.520 66 G N -4.975 103.527 108.800 -0.496 0.000 2.564 66 G HA2 0.063 3.908 3.960 -0.193 0.000 0.139 66 G HA3 0.063 4.220 3.960 -0.174 -0.301 0.139 66 G C -3.139 171.791 174.900 0.051 0.000 1.147 66 G CA 0.211 45.184 45.100 -0.211 0.000 1.031 66 G HN -0.843 7.208 8.290 -0.398 0.000 0.482 67 L N -3.146 118.186 121.223 0.182 0.000 2.455 67 L HA 0.520 5.047 4.340 0.312 0.000 0.264 67 L C -1.770 175.276 176.870 0.292 0.000 0.968 67 L CA -0.463 54.520 54.840 0.238 0.000 0.827 67 L CB 2.852 44.967 42.059 0.094 0.000 1.317 67 L HN -0.399 7.917 8.230 0.144 0.000 0.407 68 I N 0.859 121.584 120.570 0.258 0.000 2.342 68 I HA 0.088 4.417 4.170 0.266 0.000 0.291 68 I C 0.000 176.188 176.117 0.118 0.000 1.010 68 I CA 0.647 62.065 61.300 0.196 0.000 1.308 68 I CB 0.590 38.645 38.000 0.092 0.000 1.400 68 I HN -0.120 8.221 8.210 0.218 0.000 0.488 69 R N 6.229 126.795 120.500 0.110 0.000 2.105 69 R HA 0.001 4.380 4.340 0.064 0.000 0.214 69 R C 0.434 176.778 176.300 0.075 0.000 1.091 69 R CA 0.824 56.970 56.100 0.077 0.000 1.007 69 R CB 1.251 31.590 30.300 0.064 0.000 0.912 69 R HN 0.068 8.419 8.270 0.135 0.000 0.450 70 K N -0.614 119.839 120.400 0.089 0.000 2.513 70 K HA 0.188 4.549 4.320 0.068 0.000 0.251 70 K C -2.142 174.515 176.600 0.095 0.000 0.939 70 K CA -0.728 55.608 56.287 0.082 0.000 0.793 70 K CB 3.177 35.724 32.500 0.079 0.000 1.241 70 K HN -0.535 7.780 8.250 0.108 0.000 0.431 71 V N 3.257 123.220 119.914 0.081 0.000 2.289 71 V HA 0.257 4.452 4.120 0.125 0.000 0.272 71 V C -1.549 174.596 176.094 0.084 0.000 1.026 71 V CA -0.814 61.544 62.300 0.096 0.000 0.807 71 V CB 0.210 32.079 31.823 0.076 0.000 1.044 71 V HN 0.368 8.598 8.190 0.066 0.000 0.443 72 D N 8.507 128.956 120.400 0.082 0.000 2.408 72 D HA 0.337 4.995 4.640 0.030 0.000 0.261 72 D C -0.819 175.478 176.300 -0.005 0.000 1.190 72 D CA -0.301 53.722 54.000 0.039 0.000 0.910 72 D CB 1.402 42.222 40.800 0.034 0.000 1.097 72 D HN -0.209 8.223 8.370 0.104 0.000 0.522 73 E N 1.226 121.393 120.200 -0.056 0.000 9.193 73 E HA -0.347 3.840 4.350 -0.271 0.000 0.365 73 E C -2.107 174.200 176.600 -0.488 0.000 1.429 73 E CA 0.337 56.593 56.400 -0.240 0.000 2.483 73 E CB -2.304 27.283 29.700 -0.189 0.000 1.074 73 E HN 0.152 8.505 8.360 -0.011 0.000 0.411 74 P HA -0.029 3.687 4.420 -1.174 0.000 0.251 74 P C -1.260 175.699 177.300 -0.567 0.000 1.251 74 P CA 0.883 63.409 63.100 -0.956 0.000 0.763 74 P CB -0.410 30.756 31.700 -0.889 0.000 1.067 75 D N -2.517 117.720 120.400 -0.272 0.000 2.431 75 D HA 0.224 4.841 4.640 -0.039 0.000 0.235 75 D C -1.102 175.260 176.300 0.102 0.000 0.980 75 D CA 1.721 55.683 54.000 -0.063 0.000 0.912 75 D CB 2.344 43.113 40.800 -0.052 0.000 1.056 75 D HN -0.007 8.083 8.370 -0.260 0.124 0.494 76 T N -2.276 112.326 114.554 0.080 0.000 2.879 76 T HA 0.534 4.995 4.350 0.186 0.000 0.290 76 T C -2.062 172.736 174.700 0.162 0.000 0.993 76 T CA -1.255 60.927 62.100 0.136 0.000 0.975 76 T CB 2.147 71.067 68.868 0.087 0.000 0.981 76 T HN -0.411 7.837 8.240 0.013 0.000 0.439 77 L N 5.877 127.224 121.223 0.207 0.000 2.436 77 L HA 0.473 5.063 4.340 0.185 -0.139 0.268 77 L C -2.656 174.324 176.870 0.184 0.000 0.974 77 L CA -0.293 54.673 54.840 0.210 0.000 0.826 77 L CB 4.462 46.687 42.059 0.278 0.000 1.291 77 L HN 0.088 8.448 8.230 0.216 0.000 0.406 78 V N 4.245 124.261 119.914 0.170 0.000 2.443 78 V HA 0.538 4.898 4.120 0.171 -0.138 0.293 78 V C -1.106 175.096 176.094 0.181 0.000 1.021 78 V CA -1.609 60.788 62.300 0.161 0.000 0.848 78 V CB 0.963 32.864 31.823 0.130 0.000 0.998 78 V HN 0.331 8.618 8.190 0.162 0.000 0.424 79 I N 2.253 122.945 120.570 0.202 0.000 2.785 79 I HA 0.588 4.939 4.170 0.302 0.000 0.302 79 I C -1.855 174.333 176.117 0.118 0.000 1.069 79 I CA -2.310 59.159 61.300 0.283 0.000 1.045 79 I CB 3.311 41.630 38.000 0.531 0.000 1.236 79 I HN 0.269 8.589 8.210 0.183 0.000 0.429 80 G N 0.034 108.940 108.800 0.177 0.000 2.495 80 G HA2 0.630 4.618 3.960 -0.269 0.000 0.318 80 G HA3 0.630 4.554 3.960 -0.059 0.000 0.318 80 G C -2.160 172.865 174.900 0.209 0.000 1.257 80 G CA -1.456 43.637 45.100 -0.012 0.000 0.962 80 G HN -0.045 8.438 8.290 0.321 0.000 0.483 81 W N 2.220 123.281 121.300 -0.399 0.000 2.639 81 W HA 0.570 5.277 4.660 -0.240 -0.191 0.347 81 W C -0.576 175.794 176.519 -0.249 0.000 1.067 81 W CA -1.422 55.739 57.345 -0.306 0.000 1.218 81 W CB 4.357 33.614 29.460 -0.337 0.000 1.393 81 W HN 0.383 8.339 8.180 -0.195 0.107 0.557 82 R N 0.994 121.392 120.500 -0.171 0.000 2.720 82 R HA 0.077 4.352 4.340 -0.109 0.000 0.272 82 R C -0.737 175.485 176.300 -0.129 0.000 0.991 82 R CA -0.861 55.144 56.100 -0.158 0.000 1.010 82 R CB 2.890 33.066 30.300 -0.207 0.000 1.141 82 R HN -0.255 7.794 8.270 -0.368 0.000 0.494 83 L N -1.776 119.397 121.223 -0.083 0.000 2.334 83 L HA 0.370 4.675 4.340 -0.058 0.000 0.275 83 L C -1.258 175.561 176.870 -0.085 0.000 1.036 83 L CA -0.733 54.073 54.840 -0.056 0.000 0.807 83 L CB 1.241 43.303 42.059 0.006 0.000 1.231 83 L HN 0.077 8.263 8.230 -0.073 0.000 0.438 84 N N 0.185 118.832 118.700 -0.089 0.000 2.417 84 N HA 0.186 4.845 4.740 -0.136 0.000 0.300 84 N C -0.543 174.911 175.510 -0.094 0.000 1.102 84 N CA -0.260 52.718 53.050 -0.119 0.000 0.886 84 N CB 3.036 41.435 38.487 -0.146 0.000 1.203 84 N HN 0.069 8.407 8.380 -0.071 0.000 0.496 85 G N 1.102 109.825 108.800 -0.129 0.000 2.664 85 G HA2 0.276 4.243 3.960 0.011 0.000 0.303 85 G HA3 0.276 4.232 3.960 -0.006 0.000 0.303 85 G C -1.389 173.404 174.900 -0.178 0.000 1.243 85 G CA 0.454 45.517 45.100 -0.062 0.000 0.826 85 G HN -0.031 8.154 8.290 -0.175 0.000 0.498 86 F N -0.284 119.640 119.950 -0.043 0.000 2.199 86 F HA 0.165 4.668 4.527 -0.041 0.000 0.244 86 F C 1.193 176.973 175.800 -0.033 0.000 1.027 86 F CA 0.583 58.560 58.000 -0.038 0.000 1.207 86 F CB 1.092 40.071 39.000 -0.035 0.000 1.500 86 F HN -0.287 8.144 8.300 0.217 0.000 0.622 87 G N 1.865 110.769 108.800 0.173 0.000 4.782 87 G HA2 0.301 4.297 3.960 0.060 0.000 0.327 87 G HA3 0.301 4.304 3.960 0.073 0.000 0.327 87 G C -1.556 173.372 174.900 0.048 0.000 1.466 87 G CA -0.033 45.115 45.100 0.080 0.000 1.017 87 G HN 0.048 8.463 8.290 0.210 0.000 0.543 88 R N 0.594 121.115 120.500 0.036 0.000 3.006 88 R HA 0.322 4.672 4.340 0.017 0.000 0.235 88 R C -0.303 176.003 176.300 0.010 0.000 1.362 88 R CA -1.040 55.071 56.100 0.019 0.000 1.067 88 R CB 0.851 31.161 30.300 0.015 0.000 1.396 88 R HN -0.496 7.795 8.270 0.035 0.000 0.504 89 I N 1.287 121.862 120.570 0.009 0.000 2.823 89 I HA -0.022 4.153 4.170 0.009 0.000 0.290 89 I C -0.214 175.907 176.117 0.007 0.000 1.091 89 I CA -0.855 60.451 61.300 0.010 0.000 1.365 89 I CB 1.067 39.076 38.000 0.015 0.000 1.427 89 I HN 0.005 8.220 8.210 0.008 0.000 0.583 90 D N 5.931 126.335 120.400 0.006 0.000 2.399 90 D HA 0.111 4.747 4.640 -0.006 0.000 0.241 90 D C -1.593 174.710 176.300 0.005 0.000 1.133 90 D CA -1.107 52.894 54.000 0.001 0.000 0.890 90 D CB -0.298 40.503 40.800 0.002 0.000 1.201 90 D HN -0.085 8.290 8.370 0.008 0.000 0.432 91 P HA 0.023 4.448 4.420 0.010 0.000 0.263 91 P C -1.200 176.102 177.300 0.004 0.000 1.195 91 P CA 0.483 63.581 63.100 -0.003 0.000 0.762 91 P CB 0.421 32.104 31.700 -0.029 0.000 0.799 92 D N 2.540 122.953 120.400 0.021 0.000 2.401 92 D HA -0.015 4.636 4.640 0.018 0.000 0.269 92 D C -0.007 176.319 176.300 0.042 0.000 1.117 92 D CA 0.455 54.474 54.000 0.030 0.000 0.829 92 D CB 0.928 41.754 40.800 0.043 0.000 1.350 92 D HN 0.052 8.443 8.370 0.034 0.000 0.529 93 N N 0.590 119.320 118.700 0.049 0.000 2.124 93 N HA -0.072 4.747 4.740 0.131 0.000 0.188 93 N C -0.212 175.280 175.510 -0.030 0.000 1.045 93 N CA 1.081 54.174 53.050 0.071 0.000 0.846 93 N CB 0.412 38.940 38.487 0.069 0.000 1.020 93 N HN -0.207 8.203 8.380 0.050 0.000 0.432 94 S N -0.817 114.820 115.700 -0.105 0.000 3.285 94 S HA -0.335 4.215 4.470 -0.167 -0.180 0.852 94 S C -1.246 173.085 174.600 -0.448 0.000 1.066 94 S CA 0.167 58.224 58.200 -0.240 0.000 1.184 94 S CB 0.335 63.385 63.200 -0.250 0.000 0.953 94 S HN 0.004 8.285 8.310 -0.048 0.000 0.299 95 S N 5.836 121.298 115.700 -0.397 0.000 2.399 95 S HA 0.137 4.331 4.470 -0.461 0.000 0.301 95 S C -0.780 173.236 174.600 -0.973 0.000 1.093 95 S CA -0.129 57.723 58.200 -0.579 0.000 1.077 95 S CB 0.751 63.685 63.200 -0.443 0.000 0.980 95 S HN 0.055 8.202 8.310 -0.271 0.000 0.494 96 E N 6.928 126.587 120.200 -0.903 0.000 2.259 96 E HA 0.136 4.240 4.350 -0.643 -0.140 0.281 96 E C -0.953 175.156 176.600 -0.819 0.000 1.027 96 E CA 0.095 56.015 56.400 -0.799 0.000 0.838 96 E CB 1.374 30.692 29.700 -0.635 0.000 1.066 96 E HN 0.387 8.237 8.360 -0.849 0.000 0.401 97 F N 5.063 124.864 119.950 -0.248 0.000 2.556 97 F HA 0.261 4.773 4.527 -0.026 0.000 0.314 97 F C -1.156 174.683 175.800 0.064 0.000 1.106 97 F CA -2.103 55.846 58.000 -0.085 0.000 0.911 97 F CB 3.220 42.125 39.000 -0.159 0.000 1.190 97 F HN 0.764 8.886 8.300 -0.296 0.000 0.448 98 T N 5.095 119.858 114.554 0.348 0.000 2.753 98 T HA 0.232 4.705 4.350 0.204 0.000 0.297 98 T C -0.899 173.884 174.700 0.139 0.000 0.981 98 T CA -0.216 62.020 62.100 0.227 0.000 0.956 98 T CB 0.353 69.343 68.868 0.204 0.000 0.936 98 T HN 0.141 8.635 8.240 0.423 0.000 0.463 99 V N 8.627 128.609 119.914 0.114 0.000 2.364 99 V HA 0.214 4.320 4.120 -0.024 0.000 0.272 99 V C -0.772 175.351 176.094 0.049 0.000 1.036 99 V CA -0.454 61.868 62.300 0.036 0.000 0.880 99 V CB -0.450 31.395 31.823 0.037 0.000 0.991 99 V HN 0.525 8.801 8.190 0.144 0.000 0.460 100 T N 5.116 119.653 114.554 -0.029 0.000 2.792 100 T HA 0.477 4.886 4.350 0.099 0.000 0.280 100 T C -0.931 173.727 174.700 -0.070 0.000 0.990 100 T CA -1.611 60.496 62.100 0.013 0.000 0.960 100 T CB 1.967 70.844 68.868 0.015 0.000 0.939 100 T HN 0.075 8.267 8.240 -0.079 0.000 0.439 101 F N 5.816 125.761 119.950 -0.008 0.000 2.420 101 F HA 0.233 4.747 4.527 -0.021 0.000 0.342 101 F C 0.000 175.791 175.800 -0.015 0.000 1.113 101 F CA -0.108 57.882 58.000 -0.017 0.000 1.059 101 F CB 2.052 41.041 39.000 -0.019 0.000 1.128 101 F HN -0.409 8.061 8.300 0.283 0.000 0.475 102 V N 3.758 123.757 119.914 0.141 0.000 2.409 102 V HA 0.242 4.408 4.120 0.077 0.000 0.291 102 V C -1.800 174.349 176.094 0.092 0.000 1.020 102 V CA -1.303 61.046 62.300 0.082 0.000 0.848 102 V CB 2.377 34.218 31.823 0.030 0.000 0.990 102 V HN 0.191 8.445 8.190 0.107 0.000 0.430 103 A N 7.451 130.312 122.820 0.068 0.000 2.271 103 A HA 0.302 4.661 4.320 0.066 0.000 0.317 103 A C -1.065 176.537 177.584 0.031 0.000 1.245 103 A CA -1.057 51.010 52.037 0.051 0.000 0.857 103 A CB 1.470 20.490 19.000 0.032 0.000 1.175 103 A HN 0.444 8.627 8.150 0.056 0.000 0.512 104 D N 5.590 126.007 120.400 0.029 0.000 2.454 104 D HA 0.177 4.826 4.640 0.015 0.000 0.247 104 D C 0.271 176.581 176.300 0.017 0.000 1.129 104 D CA 0.256 54.268 54.000 0.019 0.000 0.877 104 D CB 1.551 42.361 40.800 0.018 0.000 1.082 104 D HN 0.172 8.564 8.370 0.037 0.000 0.537 105 G N 4.056 112.863 108.800 0.012 0.000 2.166 105 G HA2 -0.460 3.504 3.960 0.006 0.000 0.260 105 G HA3 -0.460 3.506 3.960 0.009 0.000 0.260 105 G C -0.176 174.730 174.900 0.010 0.000 0.986 105 G CA 0.612 45.718 45.100 0.009 0.000 0.683 105 G HN 0.709 9.005 8.290 0.010 0.000 0.527 106 Q N -4.904 114.903 119.800 0.012 0.000 2.362 106 Q HA -0.384 3.964 4.340 0.012 0.000 0.220 106 Q C -0.469 175.542 176.000 0.018 0.000 0.713 106 Q CA 1.929 57.739 55.803 0.011 0.000 1.345 106 Q CB -0.767 27.973 28.738 0.003 0.000 1.570 106 Q HN 0.473 8.693 8.270 0.014 0.058 0.701 107 K N -7.509 112.903 120.400 0.021 0.000 2.436 107 K HA 0.349 4.868 4.320 0.025 -0.184 0.198 107 K C -0.290 176.329 176.600 0.032 0.000 1.174 107 K CA -0.093 56.209 56.287 0.024 0.000 0.951 107 K CB 2.375 34.886 32.500 0.018 0.000 1.040 107 K HN -0.616 7.561 8.250 0.020 0.085 0.536 108 K N 1.128 121.548 120.400 0.033 0.000 2.323 108 K HA 0.544 5.017 4.320 0.042 -0.128 0.259 108 K C -1.994 174.637 176.600 0.051 0.000 0.947 108 K CA -0.890 55.420 56.287 0.038 0.000 0.819 108 K CB 3.056 35.572 32.500 0.027 0.000 1.109 108 K HN -0.621 7.646 8.250 0.029 0.000 0.429 109 T N 3.915 118.510 114.554 0.069 0.000 2.840 109 T HA 0.698 5.275 4.350 0.094 -0.171 0.287 109 T C -0.897 173.845 174.700 0.069 0.000 0.991 109 T CA -1.386 60.774 62.100 0.100 0.000 0.964 109 T CB 1.708 70.678 68.868 0.171 0.000 0.954 109 T HN 0.794 9.074 8.240 0.067 0.000 0.438 110 R N 6.366 126.890 120.500 0.040 0.000 2.310 110 R HA 0.525 4.853 4.340 -0.019 0.000 0.324 110 R C -2.129 174.120 176.300 -0.085 0.000 0.955 110 R CA -0.915 55.175 56.100 -0.015 0.000 0.830 110 R CB 2.207 32.499 30.300 -0.012 0.000 1.154 110 R HN 0.376 8.679 8.270 0.055 0.000 0.458 111 V N 6.505 126.311 119.914 -0.179 0.000 2.370 111 V HA 0.474 4.500 4.120 -0.389 -0.140 0.283 111 V C -2.441 173.513 176.094 -0.234 0.000 1.023 111 V CA -2.218 59.860 62.300 -0.370 0.000 0.857 111 V CB 2.734 34.102 31.823 -0.758 0.000 0.985 111 V HN 0.102 8.213 8.190 -0.131 0.000 0.443 112 D N 8.211 128.493 120.400 -0.196 0.000 2.391 112 D HA 0.875 5.717 4.640 -0.093 -0.258 0.245 112 D C -0.991 175.252 176.300 -0.095 0.000 1.069 112 D CA -2.109 51.825 54.000 -0.110 0.000 0.831 112 D CB 2.975 43.734 40.800 -0.067 0.000 1.204 112 D HN -0.023 8.214 8.370 -0.221 0.000 0.503 113 V N 1.624 121.504 119.914 -0.056 0.000 2.370 113 V HA 0.504 4.787 4.120 -0.019 -0.174 0.283 113 V C -1.296 174.815 176.094 0.028 0.000 1.023 113 V CA -1.011 61.272 62.300 -0.029 0.000 0.857 113 V CB 1.151 32.921 31.823 -0.089 0.000 0.985 113 V HN 0.008 8.176 8.190 -0.037 0.000 0.443 114 E N 6.909 127.156 120.200 0.078 0.000 2.256 114 E HA 0.736 5.329 4.350 0.117 -0.172 0.268 114 E C -1.733 175.000 176.600 0.221 0.000 0.877 114 E CA -1.538 54.930 56.400 0.114 0.000 0.757 114 E CB 3.930 33.659 29.700 0.049 0.000 1.183 114 E HN -0.000 8.411 8.360 0.086 0.000 0.418 115 H N 4.437 123.602 119.070 0.159 0.000 3.079 115 H HA 0.418 5.077 4.556 0.171 0.000 0.356 115 H C -1.986 173.467 175.328 0.209 0.000 1.221 115 H CA 0.192 56.363 56.048 0.206 0.000 1.185 115 H CB 4.237 34.176 29.762 0.296 0.000 1.882 115 H HN -0.031 8.403 8.280 0.255 0.000 0.543 116 T N 0.621 115.277 114.554 0.170 0.000 3.633 116 T HA 0.335 4.830 4.350 0.242 0.000 0.278 116 T C -0.987 173.856 174.700 0.238 0.000 0.991 116 T CA -0.480 61.740 62.100 0.199 0.000 1.036 116 T CB -0.003 68.930 68.868 0.108 0.000 1.148 116 T HN 0.365 8.547 8.240 -0.095 0.000 0.501 117 H N 0.927 120.149 119.070 0.253 0.000 1.855 117 H HA 0.131 4.705 4.556 0.031 0.000 0.178 117 H C -0.304 175.048 175.328 0.041 0.000 0.923 117 H CA 1.879 58.001 56.048 0.123 0.000 0.993 117 H CB 2.351 32.184 29.762 0.118 0.000 1.078 117 H HN -0.294 8.361 8.280 0.624 0.000 0.349 118 F N -2.125 117.991 119.950 0.276 0.000 2.569 118 F HA -0.080 4.484 4.527 0.062 0.000 0.295 118 F C 1.128 176.964 175.800 0.059 0.000 1.115 118 F CA 2.107 60.159 58.000 0.086 0.000 1.450 118 F CB 1.220 40.201 39.000 -0.032 0.000 1.107 118 F HN -0.186 8.530 8.300 0.694 0.000 0.563 119 D N -0.484 120.091 120.400 0.292 0.000 2.234 119 D HA -0.216 4.566 4.640 0.237 0.000 0.205 119 D C 1.145 177.544 176.300 0.165 0.000 0.962 119 D CA 1.594 55.744 54.000 0.249 0.000 0.855 119 D CB -0.446 40.546 40.800 0.320 0.000 0.951 119 D HN 0.200 8.787 8.370 0.362 0.000 0.500 120 R N -1.767 118.805 120.500 0.120 0.000 2.159 120 R HA -0.227 4.318 4.340 0.069 -0.163 0.237 120 R C 1.694 178.015 176.300 0.036 0.000 1.131 120 R CA 1.927 58.063 56.100 0.061 0.000 0.982 120 R CB 0.042 30.353 30.300 0.017 0.000 0.868 120 R HN -0.149 8.203 8.270 0.136 0.000 0.453 121 M N -2.425 117.187 119.600 0.019 0.000 3.057 121 M HA 0.273 4.761 4.480 0.014 0.000 0.246 121 M C -1.089 175.233 176.300 0.037 0.000 1.289 121 M CA -1.010 54.288 55.300 -0.004 0.000 1.161 121 M CB -1.292 31.264 32.600 -0.074 0.000 1.302 121 M HN -0.399 7.866 8.290 0.024 0.039 0.483 122 G N -0.259 108.599 108.800 0.097 0.000 2.935 122 G HA2 -0.044 4.023 3.960 0.179 0.000 0.157 122 G HA3 -0.044 4.024 3.960 0.181 0.000 0.157 122 G C 0.032 175.030 174.900 0.164 0.000 1.712 122 G CA -0.624 44.571 45.100 0.159 0.000 1.071 122 G HN -0.754 7.496 8.290 0.088 0.093 0.539 123 T N -1.379 113.270 114.554 0.158 0.000 12.971 123 T HA -0.655 3.775 4.350 0.133 0.000 0.419 123 T C 1.761 176.522 174.700 0.101 0.000 1.442 123 T CA 2.858 65.031 62.100 0.122 0.000 2.370 123 T CB -1.541 67.379 68.868 0.087 0.000 2.822 123 T HN -0.391 8.228 8.240 0.192 -0.264 0.691 124 K N 1.161 121.624 120.400 0.104 0.000 2.137 124 K HA -0.134 4.202 4.320 0.027 0.000 0.202 124 K C 2.358 178.962 176.600 0.007 0.000 1.052 124 K CA 2.357 58.674 56.287 0.049 0.000 0.961 124 K CB -0.185 32.337 32.500 0.036 0.000 0.741 124 K HN -0.134 8.154 8.250 0.131 0.041 0.452 125 H N 1.046 120.139 119.070 0.037 0.000 2.470 125 H HA -0.076 4.495 4.556 0.025 0.000 0.289 125 H C 1.921 177.259 175.328 0.016 0.000 1.033 125 H CA 3.523 59.590 56.048 0.032 0.000 1.331 125 H CB -0.219 29.571 29.762 0.047 0.000 1.414 125 H HN -0.602 7.854 8.280 0.292 0.000 0.545 126 A N -0.546 122.349 122.820 0.126 0.000 1.930 126 A HA -0.101 4.205 4.320 -0.023 0.000 0.215 126 A C 1.650 179.212 177.584 -0.037 0.000 1.176 126 A CA 2.859 54.907 52.037 0.018 0.000 0.632 126 A CB -0.462 18.587 19.000 0.082 0.000 0.819 126 A HN 0.225 8.472 8.150 0.162 0.000 0.445 127 K N -2.881 117.526 120.400 0.011 0.000 2.217 127 K HA -0.222 4.094 4.320 -0.006 0.000 0.202 127 K C 1.752 178.349 176.600 -0.005 0.000 1.051 127 K CA 2.411 58.700 56.287 0.003 0.000 0.952 127 K CB -0.037 32.475 32.500 0.020 0.000 0.736 127 K HN -0.608 7.668 8.250 0.043 0.000 0.453 128 R N -2.597 117.895 120.500 -0.013 0.000 2.119 128 R HA -0.125 4.216 4.340 0.001 0.000 0.222 128 R C 2.237 178.532 176.300 -0.008 0.000 1.088 128 R CA 2.411 58.501 56.100 -0.016 0.000 0.984 128 R CB 0.381 30.644 30.300 -0.062 0.000 0.884 128 R HN -0.642 7.621 8.270 -0.012 0.000 0.447 129 V N 0.040 119.944 119.914 -0.016 0.000 3.129 129 V HA -0.059 4.043 4.120 -0.031 0.000 0.259 129 V C 0.618 176.687 176.094 -0.043 0.000 1.116 129 V CA 0.420 62.703 62.300 -0.029 0.000 1.127 129 V CB 0.045 31.858 31.823 -0.016 0.000 0.742 129 V HN -0.518 7.666 8.190 -0.011 0.000 0.474 130 R N -1.570 118.902 120.500 -0.047 0.000 2.249 130 R HA -0.248 4.053 4.340 -0.066 0.000 0.230 130 R C 1.215 177.508 176.300 -0.011 0.000 1.121 130 R CA 2.698 58.771 56.100 -0.045 0.000 0.997 130 R CB -0.592 29.681 30.300 -0.044 0.000 0.867 130 R HN -0.622 7.621 8.270 -0.045 0.000 0.465 131 N N -3.077 115.624 118.700 0.002 0.000 2.409 131 N HA -0.035 4.724 4.740 0.032 0.000 0.179 131 N C 0.350 175.846 175.510 -0.024 0.000 1.032 131 N CA 2.430 55.491 53.050 0.019 0.000 0.898 131 N CB 0.907 39.443 38.487 0.081 0.000 0.971 131 N HN -0.244 8.072 8.380 -0.000 0.064 0.441 132 G N -2.328 106.441 108.800 -0.051 0.000 2.759 132 G HA2 0.260 4.172 3.960 -0.080 0.000 0.197 132 G HA3 0.260 4.150 3.960 -0.117 0.000 0.197 132 G C 0.124 174.996 174.900 -0.047 0.000 1.067 132 G CA 0.318 45.371 45.100 -0.078 0.000 0.742 132 G HN -0.699 7.564 8.290 -0.045 0.000 0.651 133 M N -0.694 118.890 119.600 -0.026 0.000 2.388 133 M HA -0.008 4.495 4.480 0.039 0.000 0.265 133 M C 0.810 177.173 176.300 0.106 0.000 1.088 133 M CA 1.330 56.649 55.300 0.031 0.000 1.134 133 M CB 0.606 33.206 32.600 0.001 0.000 1.384 133 M HN -0.361 7.906 8.290 -0.038 0.000 0.447 134 D N -2.796 117.637 120.400 0.055 0.000 2.349 134 D HA -0.076 4.635 4.640 0.119 0.000 0.224 134 D C 1.036 177.371 176.300 0.058 0.000 1.029 134 D CA 2.385 56.427 54.000 0.069 0.000 0.879 134 D CB -0.158 40.658 40.800 0.027 0.000 0.906 134 D HN 0.163 8.544 8.370 0.017 0.000 0.528 135 K N -2.585 117.840 120.400 0.042 0.000 2.354 135 K HA 0.064 4.399 4.320 0.024 0.000 0.194 135 K C 0.126 176.741 176.600 0.026 0.000 1.038 135 K CA 0.314 56.615 56.287 0.025 0.000 1.052 135 K CB 0.398 32.901 32.500 0.006 0.000 0.861 135 K HN -0.339 7.870 8.250 0.036 0.063 0.535 136 G N -1.466 107.367 108.800 0.055 0.000 2.766 136 G HA2 0.162 4.133 3.960 0.018 0.000 0.201 136 G HA3 0.162 4.162 3.960 0.066 0.000 0.201 136 G C -0.280 174.677 174.900 0.095 0.000 1.177 136 G CA 0.126 45.261 45.100 0.059 0.000 0.773 136 G HN -0.776 7.562 8.290 0.080 0.000 0.648 137 W N 2.463 123.765 121.300 0.003 0.000 2.332 137 W HA -0.030 4.644 4.660 0.022 0.000 0.321 137 W C -1.146 175.348 176.519 -0.043 0.000 1.219 137 W CA 4.910 62.272 57.345 0.028 0.000 1.277 137 W CB -1.457 28.097 29.460 0.156 0.000 1.161 137 W HN -0.527 7.856 8.180 0.338 0.000 0.476 138 P HA -0.146 4.155 4.420 -0.199 0.000 0.218 138 P C 1.489 178.714 177.300 -0.124 0.000 1.149 138 P CA 2.551 65.606 63.100 -0.076 0.000 0.817 138 P CB -0.608 31.134 31.700 0.070 0.000 0.785 139 T N -2.868 111.625 114.554 -0.101 0.000 2.942 139 T HA -0.187 4.105 4.350 -0.097 0.000 0.265 139 T C 1.732 176.287 174.700 -0.241 0.000 1.062 139 T CA 3.014 65.042 62.100 -0.120 0.000 1.139 139 T CB -0.397 68.432 68.868 -0.065 0.000 0.883 139 T HN -0.397 7.812 8.240 -0.051 0.000 0.468 140 I N 2.259 122.608 120.570 -0.369 0.000 2.353 140 I HA -0.360 3.365 4.170 -0.742 0.000 0.248 140 I C 1.085 176.620 176.117 -0.971 0.000 1.119 140 I CA 3.105 63.944 61.300 -0.768 0.000 1.417 140 I CB 0.107 37.659 38.000 -0.747 0.000 1.078 140 I HN -0.437 7.609 8.210 -0.274 0.000 0.421 141 L N -1.954 118.910 121.223 -0.598 0.000 2.093 141 L HA -0.444 3.716 4.340 -0.301 0.000 0.208 141 L C 2.272 179.029 176.870 -0.189 0.000 1.085 141 L CA 3.520 58.135 54.840 -0.374 0.000 0.755 141 L CB -0.465 41.343 42.059 -0.419 0.000 0.904 141 L HN -0.547 7.366 8.230 -0.529 0.000 0.435 142 Q N -2.155 117.536 119.800 -0.181 0.000 2.187 142 Q HA -0.321 3.984 4.340 -0.059 0.000 0.199 142 Q C 2.426 178.381 176.000 -0.074 0.000 0.957 142 Q CA 3.194 58.941 55.803 -0.094 0.000 0.857 142 Q CB 0.031 28.723 28.738 -0.077 0.000 0.929 142 Q HN -0.379 7.757 8.270 -0.223 0.000 0.453 143 S N 0.335 115.954 115.700 -0.136 0.000 2.436 143 S HA -0.156 4.297 4.470 -0.029 0.000 0.228 143 S C 2.114 176.719 174.600 0.009 0.000 1.014 143 S CA 3.106 61.256 58.200 -0.083 0.000 0.950 143 S CB -0.265 62.858 63.200 -0.128 0.000 0.784 143 S HN -0.526 7.651 8.310 -0.222 0.000 0.504 144 F N 1.539 121.388 119.950 -0.169 0.000 2.293 144 F HA -0.160 4.233 4.527 -0.224 0.000 0.297 144 F C 1.830 177.585 175.800 -0.074 0.000 1.089 144 F CA 0.884 58.763 58.000 -0.201 0.000 1.377 144 F CB -1.130 37.669 39.000 -0.335 0.000 1.051 144 F HN -0.093 8.099 8.300 -0.179 0.000 0.511 145 Q N -0.111 119.763 119.800 0.123 0.000 2.119 145 Q HA -0.297 4.109 4.340 0.109 0.000 0.201 145 Q C 1.686 177.720 176.000 0.057 0.000 0.972 145 Q CA 3.434 59.287 55.803 0.083 0.000 0.847 145 Q CB -0.208 28.557 28.738 0.045 0.000 0.903 145 Q HN -0.589 7.731 8.270 0.082 0.000 0.433 146 D N -1.641 118.784 120.400 0.042 0.000 2.194 146 D HA -0.060 4.595 4.640 0.024 0.000 0.204 146 D C 1.780 178.099 176.300 0.031 0.000 0.964 146 D CA 3.129 57.147 54.000 0.029 0.000 0.846 146 D CB 0.435 41.246 40.800 0.018 0.000 0.962 146 D HN -0.576 7.815 8.370 0.036 0.000 0.490 147 K N -0.534 119.896 120.400 0.049 0.000 2.076 147 K HA -0.175 4.155 4.320 0.018 0.000 0.204 147 K C 1.921 178.542 176.600 0.035 0.000 1.051 147 K CA 2.693 59.005 56.287 0.042 0.000 0.949 147 K CB 0.337 32.884 32.500 0.078 0.000 0.726 147 K HN -0.544 7.746 8.250 0.068 0.000 0.443 148 I N -3.655 116.944 120.570 0.049 0.000 3.251 148 I HA -0.193 4.193 4.170 0.044 -0.190 0.277 148 I C 0.686 176.833 176.117 0.049 0.000 1.268 148 I CA 1.944 63.276 61.300 0.054 0.000 1.449 148 I CB -0.037 38.011 38.000 0.081 0.000 1.083 148 I HN -0.579 7.669 8.210 0.063 0.000 0.464 149 D N -0.813 119.611 120.400 0.042 0.000 2.194 149 D HA -0.268 4.393 4.640 0.036 0.000 0.204 149 D C 1.433 177.743 176.300 0.018 0.000 0.964 149 D CA 3.954 57.973 54.000 0.031 0.000 0.846 149 D CB 0.400 41.217 40.800 0.028 0.000 0.962 149 D HN -0.019 8.329 8.370 0.043 0.048 0.490 150 E N -1.458 118.748 120.200 0.009 0.000 2.371 150 E HA -0.162 4.185 4.350 -0.005 0.000 0.194 150 E C 2.354 178.950 176.600 -0.007 0.000 1.012 150 E CA 2.171 58.567 56.400 -0.005 0.000 0.860 150 E CB 0.081 29.768 29.700 -0.022 0.000 0.811 150 E HN -0.413 7.954 8.360 0.013 0.000 0.502 151 E N -1.308 118.894 120.200 0.004 0.000 2.274 151 E HA -0.161 4.186 4.350 -0.004 0.000 0.194 151 E C 0.728 177.334 176.600 0.010 0.000 0.996 151 E CA 1.538 57.942 56.400 0.006 0.000 0.840 151 E CB 0.180 29.891 29.700 0.018 0.000 0.772 151 E HN -0.240 8.086 8.360 0.012 0.041 0.491 152 G N -4.452 104.356 108.800 0.014 0.000 3.258 152 G HA2 0.065 4.031 3.960 0.010 0.000 0.175 152 G HA3 0.065 4.037 3.960 0.019 0.000 0.175 152 G C -0.956 173.952 174.900 0.013 0.000 1.261 152 G CA 0.059 45.167 45.100 0.014 0.000 0.881 152 G HN -0.375 7.887 8.290 0.015 0.037 0.851 153 A N -0.323 122.505 122.820 0.014 0.000 1.999 153 A HA -0.026 4.301 4.320 0.012 0.000 0.200 153 A C 0.236 177.825 177.584 0.007 0.000 1.363 153 A CA 1.291 53.335 52.037 0.012 0.000 0.844 153 A CB 0.976 19.986 19.000 0.017 0.000 0.954 153 A HN -0.356 7.803 8.150 0.014 0.000 0.481 154 K N -2.232 118.170 120.400 0.005 0.000 2.141 154 K HA -0.019 4.301 4.320 0.001 0.000 0.202 154 K C 0.486 177.083 176.600 -0.004 0.000 1.045 154 K CA 1.057 57.344 56.287 0.000 0.000 0.971 154 K CB 1.232 33.731 32.500 -0.001 0.000 0.795 154 K HN -0.222 8.032 8.250 0.006 0.000 0.459 155 K N 0.000 120.396 120.400 -0.007 0.000 2.780 155 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 155 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 155 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 155 K HN 0.000 8.246 8.250 -0.006 0.000 0.543