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 2gkd_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 4.204 4.740 -0.893 0.000 0.220 1 N C 0.000 174.986 175.510 -0.873 0.000 1.280 1 N CA 0.000 52.604 53.050 -0.743 0.000 0.885 1 N CB 0.000 38.181 38.487 -0.510 0.000 1.341 2 Y N -9.115 111.049 120.300 -0.227 0.000 4.753 2 Y HA -0.431 4.189 4.550 -0.054 -0.102 0.232 2 Y C -2.358 173.502 175.900 -0.068 0.000 1.029 2 Y CA 0.575 58.616 58.100 -0.097 0.000 1.996 2 Y CB -2.896 35.523 38.460 -0.069 0.000 1.602 2 Y HN 0.579 8.534 8.280 -0.320 0.133 0.621 3 D N -1.591 118.722 120.400 -0.145 0.000 2.766 3 D HA 0.292 5.039 4.640 0.043 -0.082 0.284 3 D C -1.440 174.844 176.300 -0.028 0.000 1.050 3 D CA 0.269 54.235 54.000 -0.058 0.000 0.945 3 D CB 0.337 41.059 40.800 -0.130 0.000 1.272 3 D HN -0.077 7.995 8.370 -0.335 0.097 0.482 4 P HA 0.106 4.572 4.420 0.076 0.000 0.215 4 P C -1.494 175.930 177.300 0.208 0.000 1.134 4 P CA 0.811 63.962 63.100 0.085 0.000 0.894 4 P CB 1.221 33.021 31.700 0.167 0.000 0.805 5 F N -8.087 111.867 119.950 0.006 0.000 2.686 5 F HA 0.339 5.064 4.527 0.066 -0.158 0.311 5 F C -2.426 173.417 175.800 0.071 0.000 1.128 5 F CA -2.600 55.426 58.000 0.043 0.000 0.946 5 F CB 1.769 40.782 39.000 0.021 0.000 1.336 5 F HN -1.000 7.099 8.300 -0.335 0.000 0.457 6 V N 1.226 121.256 119.914 0.193 0.000 2.370 6 V HA 0.276 4.348 4.120 -0.080 0.000 0.279 6 V C -2.257 173.950 176.094 0.189 0.000 1.029 6 V CA -1.216 61.140 62.300 0.092 0.000 0.870 6 V CB 2.810 34.735 31.823 0.171 0.000 0.984 6 V HN 0.307 8.821 8.190 0.362 -0.106 0.451 7 R N 8.336 128.869 120.500 0.056 0.000 2.686 7 R HA 0.760 5.494 4.340 0.219 -0.262 0.286 7 R C -1.673 174.693 176.300 0.110 0.000 0.969 7 R CA -2.550 53.646 56.100 0.161 0.000 0.898 7 R CB 3.260 33.726 30.300 0.277 0.000 1.183 7 R HN 0.224 8.422 8.270 -0.119 0.000 0.456 8 H N 4.638 123.703 119.070 -0.008 0.000 2.457 8 H HA 0.320 4.834 4.556 -0.069 0.000 0.335 8 H C -1.574 173.709 175.328 -0.074 0.000 1.115 8 H CA -1.789 54.221 56.048 -0.064 0.000 1.219 8 H CB 2.833 32.541 29.762 -0.091 0.000 1.471 8 H HN -0.113 8.283 8.280 0.191 -0.001 0.491 9 S N 5.205 120.937 115.700 0.053 0.000 2.779 9 S HA 0.763 5.311 4.470 -0.171 -0.181 0.293 9 S C -1.622 172.891 174.600 -0.145 0.000 1.150 9 S CA -1.209 56.933 58.200 -0.097 0.000 1.057 9 S CB 1.600 64.788 63.200 -0.020 0.000 1.021 9 S HN 0.355 8.809 8.310 0.239 0.000 0.485 10 V N 6.150 125.905 119.914 -0.264 0.000 2.733 10 V HA 0.205 4.413 4.120 -0.063 -0.125 0.306 10 V C -1.781 174.283 176.094 -0.050 0.000 1.084 10 V CA -0.981 61.231 62.300 -0.146 0.000 0.905 10 V CB 4.795 36.500 31.823 -0.196 0.000 1.010 10 V HN 0.312 8.301 8.190 -0.334 0.000 0.424 11 T N 8.898 123.462 114.554 0.016 0.000 2.772 11 T HA 0.318 4.806 4.350 0.036 -0.116 0.288 11 T C -1.317 173.420 174.700 0.061 0.000 0.994 11 T CA -0.458 61.663 62.100 0.035 0.000 0.951 11 T CB 0.447 69.323 68.868 0.014 0.000 0.933 11 T HN 0.279 8.876 8.240 0.021 -0.345 0.447 12 V N 6.725 126.689 119.914 0.084 0.000 2.472 12 V HA 0.110 4.234 4.120 0.007 0.000 0.290 12 V C 0.093 176.195 176.094 0.014 0.000 1.037 12 V CA -2.049 60.279 62.300 0.047 0.000 0.908 12 V CB 2.064 33.940 31.823 0.088 0.000 0.985 12 V HN 0.915 9.047 8.190 0.101 0.119 0.454 13 K N 5.087 125.477 120.400 -0.018 0.000 2.387 13 K HA -0.017 4.303 4.320 0.000 0.000 0.198 13 K C -0.633 175.959 176.600 -0.014 0.000 1.022 13 K CA 0.809 57.089 56.287 -0.012 0.000 1.128 13 K CB -0.554 31.936 32.500 -0.015 0.000 0.853 13 K HN 0.509 8.731 8.250 -0.047 0.000 0.523 14 A N -3.764 119.043 122.820 -0.022 0.000 1.999 14 A HA 0.082 4.393 4.320 -0.016 0.000 0.200 14 A C -2.080 175.498 177.584 -0.011 0.000 1.363 14 A CA 0.199 52.223 52.037 -0.022 0.000 0.844 14 A CB 1.659 20.634 19.000 -0.041 0.000 0.954 14 A HN -0.181 7.881 8.150 -0.025 0.074 0.481 15 D N -6.986 113.410 120.400 -0.007 0.000 3.480 15 D HA -0.129 4.516 4.640 0.010 0.000 0.320 15 D C -0.922 175.370 176.300 -0.014 0.000 1.020 15 D CA -0.157 53.842 54.000 -0.002 0.000 0.708 15 D CB -0.519 40.279 40.800 -0.004 0.000 1.663 15 D HN -0.675 7.692 8.370 -0.006 0.000 0.543 16 R N -0.668 119.823 120.500 -0.015 0.000 2.148 16 R HA -0.293 3.988 4.340 -0.098 0.000 0.223 16 R C 1.769 178.015 176.300 -0.090 0.000 1.088 16 R CA 3.137 59.198 56.100 -0.065 0.000 0.985 16 R CB 0.178 30.465 30.300 -0.020 0.000 0.880 16 R HN 0.472 8.741 8.270 -0.002 0.000 0.451 17 K N -1.129 119.255 120.400 -0.027 0.000 2.062 17 K HA -0.162 4.189 4.320 0.050 0.000 0.205 17 K C 2.016 178.653 176.600 0.062 0.000 1.051 17 K CA 3.324 59.628 56.287 0.029 0.000 0.941 17 K CB -0.530 31.982 32.500 0.020 0.000 0.719 17 K HN -0.077 8.300 8.250 -0.020 -0.139 0.440 18 T N 2.500 117.060 114.554 0.009 0.000 2.788 18 T HA -0.333 4.026 4.350 0.015 0.000 0.268 18 T C 1.439 176.119 174.700 -0.034 0.000 1.044 18 T CA 4.841 66.936 62.100 -0.010 0.000 1.139 18 T CB -0.485 68.360 68.868 -0.039 0.000 0.867 18 T HN 0.004 8.756 8.240 -0.006 -0.516 0.454 19 A N 2.158 124.934 122.820 -0.074 0.000 1.858 19 A HA -0.343 3.941 4.320 -0.059 0.000 0.216 19 A C 1.128 178.711 177.584 -0.001 0.000 1.190 19 A CA 3.187 55.176 52.037 -0.080 0.000 0.617 19 A CB -0.830 18.024 19.000 -0.243 0.000 0.827 19 A HN -0.361 7.674 8.150 -0.079 0.068 0.443 20 F N -0.125 119.641 119.950 -0.307 0.000 2.102 20 F HA -0.451 4.033 4.527 -0.072 0.000 0.298 20 F C 1.423 177.298 175.800 0.124 0.000 1.105 20 F CA 3.532 61.468 58.000 -0.107 0.000 1.239 20 F CB 0.236 39.157 39.000 -0.132 0.000 0.991 20 F HN 0.203 8.323 8.300 -0.115 0.111 0.474 21 K N -0.753 119.705 120.400 0.096 0.000 2.009 21 K HA -0.403 3.876 4.320 -0.069 0.000 0.210 21 K C 2.270 178.901 176.600 0.053 0.000 1.049 21 K CA 3.165 59.464 56.287 0.020 0.000 0.929 21 K CB -0.582 31.964 32.500 0.076 0.000 0.714 21 K HN 0.347 8.605 8.250 0.206 0.115 0.440 22 T N 1.759 116.410 114.554 0.163 0.000 2.708 22 T HA -0.331 4.211 4.350 0.321 0.000 0.266 22 T C 2.426 177.569 174.700 0.739 0.000 1.037 22 T CA 4.835 67.153 62.100 0.362 0.000 1.146 22 T CB -0.180 68.733 68.868 0.076 0.000 0.865 22 T HN -0.038 8.158 8.240 0.109 0.109 0.435 23 F N 2.323 122.619 119.950 0.577 0.000 2.146 23 F HA -0.230 4.686 4.527 0.648 0.000 0.298 23 F C 0.077 176.065 175.800 0.314 0.000 1.096 23 F CA 3.385 61.721 58.000 0.560 0.000 1.275 23 F CB 0.352 39.632 39.000 0.466 0.000 1.008 23 F HN -0.042 8.671 8.300 0.689 0.000 0.480 24 L N -5.632 115.547 121.223 -0.074 0.000 2.749 24 L HA 0.167 4.052 4.340 -0.757 0.000 0.242 24 L C 0.468 177.108 176.870 -0.383 0.000 1.103 24 L CA 0.934 55.489 54.840 -0.474 0.000 0.906 24 L CB 2.226 43.913 42.059 -0.619 0.000 1.228 24 L HN -0.120 8.072 8.230 -0.065 0.000 0.517 25 E N -1.565 118.495 120.200 -0.233 0.000 2.414 25 E HA 0.292 4.520 4.350 -0.204 0.000 0.208 25 E C 1.148 177.666 176.600 -0.136 0.000 0.820 25 E CA 0.547 56.840 56.400 -0.179 0.000 1.143 25 E CB 1.648 31.263 29.700 -0.142 0.000 1.150 25 E HN -0.012 8.252 8.360 -0.160 0.000 0.540 26 G N -0.676 108.081 108.800 -0.072 0.000 3.327 26 G HA2 0.168 4.031 3.960 -0.162 0.000 0.240 26 G HA3 0.168 4.138 3.960 0.017 0.000 0.240 26 G C 0.001 174.505 174.900 -0.660 0.000 1.222 26 G CA -0.210 44.802 45.100 -0.147 0.000 0.871 26 G HN 0.124 8.432 8.290 0.030 0.000 0.525 27 F N 3.564 122.954 119.950 -0.933 0.000 2.043 27 F HA -0.261 2.148 4.527 -3.529 0.000 0.297 27 F C -0.955 174.035 175.800 -1.349 0.000 1.118 27 F CA 4.245 61.214 58.000 -1.718 0.000 1.202 27 F CB -1.517 36.962 39.000 -0.867 0.000 0.965 27 F HN 0.235 8.257 8.300 -0.293 0.101 0.482 28 P HA -0.179 4.158 4.420 -0.138 0.000 0.225 28 P C -0.384 176.772 177.300 -0.239 0.000 1.148 28 P CA 1.546 64.504 63.100 -0.236 0.000 0.779 28 P CB -0.624 30.987 31.700 -0.148 0.000 0.780 29 E N -4.336 115.642 120.200 -0.369 0.000 2.463 29 E HA 0.068 4.384 4.350 -0.056 0.000 0.193 29 E C 0.331 176.794 176.600 -0.228 0.000 1.041 29 E CA -0.582 55.706 56.400 -0.187 0.000 0.879 29 E CB -0.220 29.409 29.700 -0.118 0.000 0.997 29 E HN -0.100 7.725 8.360 -0.568 0.194 0.478 30 W N -0.874 120.245 121.300 -0.302 0.000 2.169 30 W HA 0.078 4.044 4.660 -1.155 0.000 0.447 30 W C -0.687 175.629 176.519 -0.339 0.000 1.829 30 W CA -0.488 56.479 57.345 -0.630 0.000 2.025 30 W CB 1.284 30.477 29.460 -0.445 0.000 1.542 30 W HN -0.685 7.065 8.180 -0.630 0.052 0.727 31 W N -7.360 114.142 121.300 0.337 0.000 1.686 31 W HA 0.511 5.432 4.660 0.435 0.000 0.263 31 W C -2.135 174.424 176.519 0.067 0.000 0.860 31 W CA -1.353 56.138 57.345 0.244 0.000 1.635 31 W CB -1.095 28.440 29.460 0.126 0.000 0.998 31 W HN 0.080 7.850 8.180 -0.684 0.000 0.464 32 P HA 0.058 4.528 4.420 0.084 0.000 0.218 32 P C -0.756 176.612 177.300 0.113 0.000 1.140 32 P CA 1.241 64.411 63.100 0.117 0.000 0.883 32 P CB 1.273 32.994 31.700 0.035 0.000 0.828 33 N N -4.111 114.691 118.700 0.170 0.000 2.559 33 N HA -0.034 4.754 4.740 0.081 0.000 0.247 33 N C -0.730 174.881 175.510 0.169 0.000 1.063 33 N CA 0.341 53.469 53.050 0.130 0.000 0.876 33 N CB 1.263 39.815 38.487 0.108 0.000 1.608 33 N HN 0.055 8.574 8.380 0.231 0.000 0.467 34 N N -1.324 117.510 118.700 0.223 0.000 2.567 34 N HA -0.187 4.817 4.740 0.208 -0.139 0.195 34 N C 0.211 175.837 175.510 0.194 0.000 1.242 34 N CA 1.027 54.203 53.050 0.210 0.000 0.884 34 N CB -0.800 37.766 38.487 0.131 0.000 1.007 34 N HN 0.047 8.573 8.380 0.242 0.000 0.450 35 F N 1.838 121.836 119.950 0.079 0.000 2.730 35 F HA -0.055 4.538 4.527 0.110 0.000 0.333 35 F C -1.428 174.400 175.800 0.047 0.000 1.215 35 F CA 0.230 58.283 58.000 0.088 0.000 1.388 35 F CB -1.192 37.875 39.000 0.112 0.000 1.418 35 F HN -0.019 8.357 8.300 0.362 0.141 0.576 36 R N -0.907 119.564 120.500 -0.048 0.000 2.870 36 R HA 0.342 4.601 4.340 -0.134 0.000 0.262 36 R C -1.694 174.552 176.300 -0.091 0.000 1.112 36 R CA -2.024 54.026 56.100 -0.082 0.000 0.976 36 R CB 3.501 33.786 30.300 -0.025 0.000 1.261 36 R HN -0.042 8.121 8.270 -0.007 0.103 0.453 37 T N -2.148 112.363 114.554 -0.073 0.000 2.886 37 T HA 0.466 4.943 4.350 -0.063 -0.164 0.292 37 T C 0.338 175.014 174.700 -0.040 0.000 1.012 37 T CA -1.397 60.667 62.100 -0.061 0.000 0.982 37 T CB 2.503 71.332 68.868 -0.066 0.000 1.018 37 T HN 0.073 8.276 8.240 -0.063 0.000 0.451 38 T N -0.804 113.731 114.554 -0.033 0.000 3.996 38 T HA -0.521 4.034 4.350 -0.013 -0.213 0.348 38 T C -1.311 173.386 174.700 -0.005 0.000 0.757 38 T CA 1.709 63.799 62.100 -0.016 0.000 1.898 38 T CB -1.534 67.326 68.868 -0.014 0.000 1.861 38 T HN 0.215 8.431 8.240 -0.040 0.000 0.821 39 K N -1.320 119.069 120.400 -0.018 0.000 1.829 39 K HA 0.341 4.655 4.320 -0.011 0.000 0.259 39 K C -1.629 174.897 176.600 -0.124 0.000 0.791 39 K CA -2.364 53.900 56.287 -0.039 0.000 0.608 39 K CB 2.527 35.002 32.500 -0.042 0.000 2.080 39 K HN -0.744 7.487 8.250 -0.028 0.002 0.695 40 V N 1.365 121.095 119.914 -0.306 0.000 2.352 40 V HA -0.062 3.512 4.120 -1.085 -0.106 0.253 40 V C -0.256 175.744 176.094 -0.156 0.000 1.083 40 V CA -1.284 60.649 62.300 -0.611 0.000 0.993 40 V CB -0.135 31.274 31.823 -0.691 0.000 1.111 40 V HN 0.193 8.249 8.190 -0.224 0.000 0.490 41 G N 7.895 116.657 108.800 -0.063 0.000 2.491 41 G HA2 -0.198 3.841 3.960 0.043 0.000 0.508 41 G HA3 -0.198 3.928 3.960 -0.005 -0.169 0.508 41 G C -2.608 172.260 174.900 -0.053 0.000 1.143 41 G CA -0.185 44.908 45.100 -0.011 0.000 1.277 41 G HN 0.589 9.288 8.290 -0.076 -0.454 0.599 42 A N 1.950 124.724 122.820 -0.077 0.000 2.599 42 A HA 0.450 4.730 4.320 -0.066 0.000 0.290 42 A C -2.986 174.538 177.584 -0.099 0.000 1.101 42 A CA -1.373 50.618 52.037 -0.078 0.000 0.674 42 A CB 2.261 21.225 19.000 -0.060 0.000 1.277 42 A HN 0.660 9.154 8.150 -0.100 -0.404 0.419 43 P HA 0.039 4.405 4.420 -0.089 0.000 0.238 43 P C -1.824 175.417 177.300 -0.098 0.000 1.729 43 P CA 1.003 64.052 63.100 -0.085 0.000 1.055 43 P CB -1.935 29.727 31.700 -0.063 0.000 1.980 44 L N -0.259 120.883 121.223 -0.135 0.000 1.544 44 L HA 0.037 4.300 4.340 -0.128 0.000 0.069 44 L C 0.194 176.929 176.870 -0.225 0.000 1.641 44 L CA 0.803 55.552 54.840 -0.151 0.000 1.024 44 L CB 0.918 42.903 42.059 -0.125 0.000 1.943 44 L HN 0.097 8.171 8.230 -0.153 0.065 0.418 45 G N -0.270 108.331 108.800 -0.331 0.000 2.729 45 G HA2 -0.322 3.024 3.960 -1.024 0.000 0.216 45 G HA3 -0.322 3.366 3.960 -0.454 0.000 0.216 45 G C -1.850 172.761 174.900 -0.482 0.000 1.252 45 G CA 1.017 45.760 45.100 -0.595 0.000 0.751 45 G HN -0.185 7.932 8.290 -0.288 0.000 0.527 46 V N -0.678 119.017 119.914 -0.365 0.000 3.049 46 V HA 0.220 4.333 4.120 -0.319 -0.185 0.309 46 V C -2.340 173.634 176.094 -0.200 0.000 1.148 46 V CA -2.231 59.833 62.300 -0.393 0.000 0.990 46 V CB 3.756 35.112 31.823 -0.779 0.000 1.039 46 V HN -0.832 7.105 8.190 -0.301 0.072 0.430 47 D N 2.752 123.098 120.400 -0.090 0.000 2.274 47 D HA 0.240 4.853 4.640 -0.044 0.000 0.239 47 D C 0.096 176.379 176.300 -0.028 0.000 1.104 47 D CA -1.569 52.416 54.000 -0.025 0.000 0.840 47 D CB 1.683 42.515 40.800 0.053 0.000 1.100 47 D HN 0.748 8.950 8.370 -0.063 0.130 0.477 48 K N 5.852 126.242 120.400 -0.017 0.000 2.044 48 K HA -0.125 4.216 4.320 0.035 0.000 0.204 48 K C 0.919 177.548 176.600 0.047 0.000 1.049 48 K CA 1.798 58.102 56.287 0.027 0.000 0.945 48 K CB -0.023 32.503 32.500 0.044 0.000 0.724 48 K HN 0.508 8.743 8.250 -0.024 0.000 0.440 49 K N -3.929 116.488 120.400 0.030 0.000 2.365 49 K HA -0.066 4.277 4.320 0.038 0.000 0.199 49 K C 1.160 177.780 176.600 0.034 0.000 1.045 49 K CA 1.091 57.396 56.287 0.030 0.000 0.962 49 K CB -0.263 32.245 32.500 0.014 0.000 0.759 49 K HN -0.452 7.807 8.250 0.015 0.000 0.469 50 G N -2.423 106.400 108.800 0.039 0.000 2.727 50 G HA2 0.226 4.211 3.960 0.042 0.000 0.207 50 G HA3 0.226 4.274 3.960 0.045 -0.061 0.207 50 G C -0.812 174.131 174.900 0.071 0.000 1.060 50 G CA -0.739 44.391 45.100 0.048 0.000 0.814 50 G HN -0.564 7.882 8.290 0.036 -0.134 0.576 51 G N 1.278 110.125 108.800 0.077 0.000 2.623 51 G HA2 -0.329 3.751 3.960 0.081 0.000 0.281 51 G HA3 -0.329 3.696 3.960 0.108 0.000 0.281 51 G C -1.826 173.155 174.900 0.135 0.000 1.087 51 G CA -0.054 45.105 45.100 0.099 0.000 1.244 51 G HN -0.369 7.957 8.290 0.060 0.000 0.544 52 R N -2.969 117.616 120.500 0.141 0.000 2.536 52 R HA 0.581 5.225 4.340 0.235 -0.163 0.269 52 R C -1.698 174.688 176.300 0.143 0.000 1.113 52 R CA -1.895 54.338 56.100 0.221 0.000 0.948 52 R CB 2.942 33.474 30.300 0.387 0.000 1.237 52 R HN -0.531 7.781 8.270 0.071 0.000 0.441 53 W N 3.562 124.655 121.300 -0.344 0.000 2.358 53 W HA 0.183 4.784 4.660 -0.234 -0.081 0.307 53 W C -0.998 175.024 176.519 -0.829 0.000 1.203 53 W CA -0.507 56.592 57.345 -0.410 0.000 1.279 53 W CB 0.078 29.373 29.460 -0.275 0.000 1.264 53 W HN 0.595 8.904 8.180 0.215 0.000 0.474 54 Y N 0.384 120.564 120.300 -0.200 0.000 2.571 54 Y HA 0.618 5.192 4.550 -0.390 -0.258 0.341 54 Y C -1.037 174.658 175.900 -0.341 0.000 1.076 54 Y CA -1.564 56.362 58.100 -0.290 0.000 1.029 54 Y CB 4.525 42.886 38.460 -0.164 0.000 1.308 54 Y HN 0.042 8.178 8.280 -0.107 0.079 0.461 55 E N -1.369 118.759 120.200 -0.119 0.000 2.393 55 E HA 0.365 4.629 4.350 -0.144 0.000 0.265 55 E C -1.643 174.941 176.600 -0.027 0.000 0.941 55 E CA -2.092 54.242 56.400 -0.110 0.000 0.801 55 E CB 4.249 33.874 29.700 -0.126 0.000 1.313 55 E HN -0.054 8.262 8.360 -0.074 0.000 0.435 56 I N 1.374 121.918 120.570 -0.043 0.000 2.294 56 I HA 0.098 4.383 4.170 -0.029 -0.132 0.295 56 I C -0.078 176.030 176.117 -0.015 0.000 1.098 56 I CA -1.783 59.498 61.300 -0.032 0.000 1.277 56 I CB -1.924 36.049 38.000 -0.045 0.000 1.434 56 I HN 0.430 8.599 8.210 -0.068 0.000 0.498 57 D N 7.425 127.826 120.400 0.002 0.000 2.360 57 D HA 0.028 4.703 4.640 0.007 -0.031 0.242 57 D C 1.190 177.486 176.300 -0.007 0.000 1.184 57 D CA -0.384 53.620 54.000 0.006 0.000 0.930 57 D CB 2.225 43.038 40.800 0.022 0.000 1.161 57 D HN -0.190 8.177 8.370 0.006 0.007 0.447 58 E N 2.557 122.754 120.200 -0.006 0.000 2.204 58 E HA -0.256 4.085 4.350 -0.014 0.000 0.194 58 E C 0.953 177.547 176.600 -0.010 0.000 0.989 58 E CA 2.163 58.557 56.400 -0.010 0.000 0.824 58 E CB -0.282 29.413 29.700 -0.008 0.000 0.756 58 E HN 0.572 8.932 8.360 -0.002 0.000 0.477 59 Q N -2.544 117.253 119.800 -0.005 0.000 2.319 59 Q HA 0.059 4.394 4.340 -0.009 0.000 0.202 59 Q C 0.223 176.215 176.000 -0.012 0.000 0.896 59 Q CA -0.117 55.682 55.803 -0.007 0.000 0.942 59 Q CB 0.944 29.681 28.738 -0.001 0.000 1.083 59 Q HN 0.246 8.954 8.270 -0.001 -0.438 0.510 60 G N 0.114 108.905 108.800 -0.014 0.000 2.198 60 G HA2 -0.170 3.770 3.960 -0.033 0.000 0.057 60 G HA3 -0.170 3.772 3.960 -0.029 0.000 0.057 60 G C -2.515 172.370 174.900 -0.025 0.000 0.803 60 G CA 0.136 45.221 45.100 -0.026 0.000 1.140 60 G HN -0.656 7.428 8.290 -0.011 0.200 0.405 61 E N 2.045 122.232 120.200 -0.022 0.000 2.129 61 E HA 0.458 4.976 4.350 -0.003 -0.170 0.268 61 E C -1.195 175.445 176.600 0.066 0.000 0.900 61 E CA -1.193 55.208 56.400 0.001 0.000 0.755 61 E CB 1.588 31.253 29.700 -0.058 0.000 1.117 61 E HN 0.077 8.421 8.360 -0.026 0.000 0.410 62 E N 3.727 123.978 120.200 0.085 0.000 2.855 62 E HA 0.012 4.434 4.350 0.121 0.000 0.259 62 E C 0.168 176.884 176.600 0.192 0.000 1.390 62 E CA -1.094 55.392 56.400 0.143 0.000 1.069 62 E CB 2.204 31.991 29.700 0.145 0.000 1.172 62 E HN 0.283 8.656 8.360 0.060 0.022 0.668 63 H N -2.502 116.579 119.070 0.020 0.000 3.201 63 H HA -0.270 4.309 4.556 0.037 0.000 0.301 63 H C -0.247 175.053 175.328 -0.047 0.000 0.948 63 H CA 0.132 56.188 56.048 0.014 0.000 1.369 63 H CB 0.216 29.987 29.762 0.015 0.000 1.293 63 H HN 0.206 8.729 8.280 0.405 0.000 0.575 64 T N 4.016 118.443 114.554 -0.211 0.000 2.779 64 T HA 0.064 4.049 4.350 -1.093 -0.291 0.296 64 T C -1.270 173.187 174.700 -0.405 0.000 0.938 64 T CA -0.879 60.867 62.100 -0.589 0.000 1.119 64 T CB 0.644 69.241 68.868 -0.451 0.000 0.891 64 T HN 0.131 8.357 8.240 -0.023 0.000 0.526 65 F N 8.761 128.327 119.950 -0.640 0.000 2.683 65 F HA 0.075 4.305 4.527 -0.531 -0.022 0.306 65 F C -1.784 173.466 175.800 -0.916 0.000 1.102 65 F CA -1.313 56.345 58.000 -0.570 0.000 1.244 65 F CB 2.426 41.252 39.000 -0.291 0.000 1.029 65 F HN 0.252 8.154 8.300 -0.454 0.126 0.545 66 G N -1.487 106.873 108.800 -0.734 0.000 2.405 66 G HA2 0.031 3.679 3.960 -0.836 0.000 0.303 66 G HA3 0.031 3.172 3.960 -1.366 0.000 0.303 66 G C -2.750 171.973 174.900 -0.295 0.000 1.644 66 G CA 0.309 44.917 45.100 -0.819 0.000 0.899 66 G HN -0.930 6.991 8.290 -0.529 0.052 0.667 67 L N 0.603 121.667 121.223 -0.265 0.000 2.287 67 L HA 0.522 4.847 4.340 -0.025 0.000 0.280 67 L C -0.510 176.325 176.870 -0.059 0.000 1.055 67 L CA -1.061 53.715 54.840 -0.107 0.000 0.863 67 L CB -0.098 41.885 42.059 -0.126 0.000 1.245 67 L HN -0.267 7.617 8.230 -0.377 0.120 0.432 68 I N 4.960 125.575 120.570 0.075 0.000 2.496 68 I HA -0.138 4.185 4.170 0.074 -0.108 0.285 68 I C 0.107 176.258 176.117 0.058 0.000 1.080 68 I CA 1.257 62.622 61.300 0.109 0.000 1.404 68 I CB 0.353 38.481 38.000 0.215 0.000 1.403 68 I HN 0.268 8.557 8.210 0.133 0.000 0.539 69 R N 4.709 125.232 120.500 0.038 0.000 2.206 69 R HA 0.111 4.468 4.340 0.028 0.000 0.198 69 R C 0.228 176.570 176.300 0.070 0.000 0.986 69 R CA -0.553 55.568 56.100 0.036 0.000 1.029 69 R CB 1.089 31.398 30.300 0.014 0.000 0.966 69 R HN 0.972 9.135 8.270 0.031 0.126 0.487 70 K N -0.652 119.809 120.400 0.102 0.000 2.619 70 K HA 0.105 4.485 4.320 0.101 0.000 0.251 70 K C -2.344 174.356 176.600 0.168 0.000 0.987 70 K CA -0.380 55.979 56.287 0.119 0.000 0.844 70 K CB 2.160 34.729 32.500 0.115 0.000 1.237 70 K HN -0.327 7.991 8.250 0.113 0.000 0.447 71 V N 7.642 127.652 119.914 0.159 0.000 2.217 71 V HA 0.085 4.379 4.120 0.289 0.000 0.264 71 V C -1.351 174.834 176.094 0.152 0.000 1.107 71 V CA -0.266 62.160 62.300 0.209 0.000 0.913 71 V CB -0.059 31.880 31.823 0.194 0.000 1.153 71 V HN 0.397 8.661 8.190 0.124 0.000 0.469 72 D N 8.069 128.553 120.400 0.140 0.000 2.973 72 D HA 0.174 4.833 4.640 0.031 0.000 0.263 72 D C -0.405 175.853 176.300 -0.070 0.000 1.266 72 D CA -0.966 53.063 54.000 0.050 0.000 0.975 72 D CB -0.133 40.712 40.800 0.074 0.000 1.032 72 D HN 0.225 8.718 8.370 0.204 0.000 0.510 73 E N -0.338 119.729 120.200 -0.221 0.000 7.265 73 E HA -0.301 3.565 4.350 -0.807 0.000 0.164 73 E C -2.712 173.284 176.600 -1.006 0.000 1.481 73 E CA 0.878 56.911 56.400 -0.612 0.000 2.570 73 E CB -3.109 26.403 29.700 -0.315 0.000 1.722 73 E HN -0.599 7.634 8.360 -0.103 0.065 0.432 74 P HA -0.176 3.978 4.420 -0.442 0.000 0.258 74 P C -2.216 174.975 177.300 -0.181 0.000 1.563 74 P CA 1.271 64.071 63.100 -0.500 0.000 1.241 74 P CB -1.311 30.226 31.700 -0.271 0.000 1.811 75 D N -0.259 120.122 120.400 -0.032 0.000 2.085 75 D HA -0.005 4.710 4.640 0.124 0.000 0.083 75 D C -1.911 174.546 176.300 0.262 0.000 1.492 75 D CA 0.829 54.890 54.000 0.102 0.000 1.029 75 D CB 2.165 42.981 40.800 0.026 0.000 2.898 75 D HN 0.077 8.442 8.370 0.008 0.009 0.207 76 T N -1.251 113.442 114.554 0.232 0.000 2.933 76 T HA 0.837 5.585 4.350 0.328 -0.201 0.305 76 T C -2.008 172.885 174.700 0.323 0.000 1.092 76 T CA -1.027 61.238 62.100 0.274 0.000 1.008 76 T CB 3.487 72.459 68.868 0.174 0.000 1.102 76 T HN -0.173 8.153 8.240 0.143 0.000 0.469 77 L N 3.724 125.165 121.223 0.364 0.000 2.457 77 L HA 0.610 5.392 4.340 0.362 -0.225 0.266 77 L C -0.955 176.104 176.870 0.316 0.000 0.979 77 L CA -0.002 55.083 54.840 0.407 0.000 0.857 77 L CB 2.316 44.752 42.059 0.629 0.000 1.213 77 L HN 0.615 9.038 8.230 0.321 0.000 0.418 78 V N 6.206 126.250 119.914 0.217 0.000 2.364 78 V HA 0.572 4.997 4.120 0.112 -0.237 0.272 78 V C -0.679 175.420 176.094 0.008 0.000 1.036 78 V CA -0.101 62.264 62.300 0.109 0.000 0.880 78 V CB 0.538 32.420 31.823 0.098 0.000 0.991 78 V HN 0.425 8.740 8.190 0.209 0.000 0.460 79 I N 2.388 122.819 120.570 -0.231 0.000 2.892 79 I HA 0.763 4.960 4.170 -0.143 -0.113 0.306 79 I C -1.859 173.815 176.117 -0.738 0.000 1.078 79 I CA -2.918 58.175 61.300 -0.344 0.000 1.032 79 I CB 4.602 42.496 38.000 -0.176 0.000 1.229 79 I HN 0.125 8.098 8.210 -0.394 0.000 0.435 80 G N 0.000 108.479 108.800 -0.534 0.000 2.597 80 G HA2 0.451 4.300 3.960 -0.565 0.000 0.317 80 G HA3 0.451 4.189 3.960 -0.369 0.000 0.317 80 G C -1.262 173.343 174.900 -0.491 0.000 1.230 80 G CA -2.278 42.522 45.100 -0.501 0.000 0.996 80 G HN -0.048 7.884 8.290 -0.375 0.133 0.490 81 W N 2.817 123.816 121.300 -0.502 0.000 2.223 81 W HA -0.221 4.116 4.660 -0.538 0.000 0.334 81 W C -1.613 174.620 176.519 -0.478 0.000 1.334 81 W CA 2.124 59.184 57.345 -0.476 0.000 1.246 81 W CB 0.690 29.935 29.460 -0.357 0.000 1.184 81 W HN 0.695 8.669 8.180 -0.124 0.131 0.563 82 R N 2.656 122.290 120.500 -1.444 0.000 2.833 82 R HA 0.018 3.822 4.340 -0.894 0.000 0.259 82 R C -1.985 173.485 176.300 -1.383 0.000 1.047 82 R CA -0.299 55.125 56.100 -1.127 0.000 0.916 82 R CB 2.974 32.870 30.300 -0.674 0.000 1.259 82 R HN -0.038 7.089 8.270 -1.905 0.000 0.482 83 L N -2.877 117.887 121.223 -0.764 0.000 2.311 83 L HA 0.425 4.351 4.340 -0.689 0.000 0.245 83 L C -1.853 175.122 176.870 0.174 0.000 1.181 83 L CA -2.749 51.831 54.840 -0.434 0.000 1.167 83 L CB 1.739 43.544 42.059 -0.423 0.000 1.646 83 L HN 0.165 8.116 8.230 -0.465 0.000 0.491 84 N N -1.317 117.531 118.700 0.246 0.000 2.489 84 N HA 0.143 5.062 4.740 0.299 0.000 0.284 84 N C 1.244 176.872 175.510 0.196 0.000 1.158 84 N CA -0.686 52.499 53.050 0.225 0.000 0.965 84 N CB 1.304 39.844 38.487 0.089 0.000 1.195 84 N HN -0.031 8.455 8.380 0.176 0.000 0.506 85 G N 0.566 109.463 108.800 0.163 0.000 2.924 85 G HA2 -0.060 3.989 3.960 0.149 0.000 0.273 85 G HA3 -0.060 3.979 3.960 0.132 0.000 0.273 85 G C -1.743 173.296 174.900 0.233 0.000 0.734 85 G CA 0.561 45.758 45.100 0.163 0.000 2.065 85 G HN 0.488 8.842 8.290 0.106 0.000 0.580 86 F N 3.470 123.447 119.950 0.044 0.000 3.141 86 F HA 0.258 4.806 4.527 0.035 0.000 0.346 86 F C -0.411 175.417 175.800 0.047 0.000 1.368 86 F CA -1.263 56.763 58.000 0.043 0.000 1.063 86 F CB 2.745 41.775 39.000 0.050 0.000 1.593 86 F HN -0.179 8.248 8.300 0.280 0.041 0.482 87 G N 1.802 110.449 108.800 -0.254 0.000 3.541 87 G HA2 -0.040 3.844 3.960 -0.126 0.000 0.253 87 G HA3 -0.040 3.770 3.960 -0.249 0.000 0.253 87 G C -0.768 174.186 174.900 0.089 0.000 1.017 87 G CA -0.667 44.351 45.100 -0.137 0.000 1.832 87 G HN 0.233 7.975 8.290 -0.913 0.000 0.649 88 R N 0.946 121.532 120.500 0.144 0.000 2.608 88 R HA 0.140 4.606 4.340 0.210 0.000 0.255 88 R C -0.720 175.661 176.300 0.135 0.000 1.086 88 R CA -1.659 54.549 56.100 0.181 0.000 1.125 88 R CB 1.580 32.003 30.300 0.204 0.000 1.193 88 R HN -0.637 7.652 8.270 0.113 0.048 0.553 89 I N -0.202 120.465 120.570 0.161 0.000 2.577 89 I HA 0.200 4.419 4.170 0.083 0.000 0.300 89 I C -0.116 176.101 176.117 0.166 0.000 0.990 89 I CA -1.708 59.663 61.300 0.118 0.000 1.283 89 I CB 2.764 40.790 38.000 0.045 0.000 1.411 89 I HN 0.349 8.687 8.210 0.213 0.000 0.515 90 D N 5.060 125.523 120.400 0.105 0.000 2.377 90 D HA 0.110 4.825 4.640 0.124 0.000 0.245 90 D C -1.155 175.230 176.300 0.142 0.000 1.196 90 D CA -1.575 52.492 54.000 0.111 0.000 0.962 90 D CB -0.605 40.233 40.800 0.062 0.000 1.127 90 D HN -0.014 8.397 8.370 0.068 0.000 0.471 91 P HA -0.028 4.696 4.420 0.506 0.000 0.277 91 P C -1.348 175.950 177.300 -0.003 0.000 1.617 91 P CA 0.315 63.528 63.100 0.188 0.000 0.829 91 P CB -1.665 30.094 31.700 0.098 0.000 1.774 92 D N -0.766 119.598 120.400 -0.061 0.000 2.378 92 D HA -0.219 4.424 4.640 0.005 0.000 0.227 92 D C -0.162 176.103 176.300 -0.059 0.000 1.012 92 D CA 1.052 55.038 54.000 -0.024 0.000 0.905 92 D CB 0.061 40.901 40.800 0.068 0.000 0.895 92 D HN 0.169 8.374 8.370 -0.067 0.125 0.532 93 N N -3.160 115.352 118.700 -0.313 0.000 2.454 93 N HA 0.006 4.659 4.740 -0.145 0.000 0.177 93 N C 0.284 175.653 175.510 -0.234 0.000 1.049 93 N CA 1.026 53.835 53.050 -0.401 0.000 0.887 93 N CB 1.255 39.152 38.487 -0.984 0.000 1.095 93 N HN -0.088 7.973 8.380 -0.344 0.112 0.446 94 S N -2.554 112.983 115.700 -0.272 0.000 1.794 94 S HA -0.444 3.844 4.470 -0.303 0.000 0.226 94 S C -0.596 173.823 174.600 -0.301 0.000 0.924 94 S CA 2.883 60.831 58.200 -0.420 0.000 1.546 94 S CB -0.877 61.722 63.200 -1.001 0.000 2.033 94 S HN -0.322 7.868 8.310 -0.200 0.000 0.543 95 S N 1.333 116.949 115.700 -0.139 0.000 3.691 95 S HA -0.419 4.205 4.470 0.257 0.000 0.273 95 S C -1.325 173.255 174.600 -0.033 0.000 0.803 95 S CA 1.396 59.648 58.200 0.086 0.000 1.363 95 S CB -1.155 62.113 63.200 0.113 0.000 1.509 95 S HN 0.045 8.193 8.310 -0.101 0.102 0.442 96 E N 3.852 123.982 120.200 -0.117 0.000 2.202 96 E HA 0.694 4.898 4.350 -0.614 -0.222 0.272 96 E C -1.805 174.437 176.600 -0.596 0.000 0.951 96 E CA -1.646 54.457 56.400 -0.496 0.000 0.813 96 E CB 3.446 32.924 29.700 -0.371 0.000 1.151 96 E HN 0.082 8.537 8.360 0.159 0.000 0.398 97 F N -2.005 117.798 119.950 -0.245 0.000 2.650 97 F HA 0.378 4.957 4.527 0.087 0.000 0.310 97 F C -1.937 173.932 175.800 0.115 0.000 1.112 97 F CA -2.050 55.949 58.000 -0.002 0.000 0.986 97 F CB 1.894 40.933 39.000 0.065 0.000 1.285 97 F HN 0.367 8.150 8.300 -0.861 0.000 0.440 98 T N 3.884 118.675 114.554 0.395 0.000 2.739 98 T HA 0.117 4.606 4.350 0.232 0.000 0.298 98 T C -1.096 173.773 174.700 0.281 0.000 0.929 98 T CA 0.717 62.988 62.100 0.285 0.000 1.014 98 T CB 0.188 69.195 68.868 0.233 0.000 0.914 98 T HN 0.098 8.616 8.240 0.464 0.000 0.509 99 V N 9.872 129.951 119.914 0.275 0.000 2.387 99 V HA -0.088 4.108 4.120 0.128 0.000 0.260 99 V C -1.034 175.052 176.094 -0.014 0.000 1.054 99 V CA 0.689 63.068 62.300 0.132 0.000 0.967 99 V CB -0.723 31.188 31.823 0.146 0.000 1.036 99 V HN 0.660 8.916 8.190 0.290 0.108 0.481 100 T N 11.393 125.882 114.554 -0.109 0.000 2.781 100 T HA 0.232 4.608 4.350 0.043 0.000 0.305 100 T C -1.178 173.414 174.700 -0.179 0.000 1.001 100 T CA -0.209 61.855 62.100 -0.060 0.000 0.950 100 T CB 0.417 69.284 68.868 -0.002 0.000 0.955 100 T HN 0.470 8.530 8.240 -0.118 0.109 0.471 101 F N 8.539 128.507 119.950 0.032 0.000 2.404 101 F HA 0.135 4.654 4.527 -0.013 0.000 0.358 101 F C -1.221 174.591 175.800 0.019 0.000 1.120 101 F CA -0.441 57.569 58.000 0.017 0.000 1.144 101 F CB 0.695 39.724 39.000 0.049 0.000 1.133 101 F HN 0.797 9.237 8.300 0.234 0.000 0.495 102 V N 6.612 126.623 119.914 0.162 0.000 2.348 102 V HA 0.195 4.373 4.120 0.096 0.000 0.270 102 V C -1.312 174.845 176.094 0.104 0.000 1.037 102 V CA -1.047 61.315 62.300 0.103 0.000 0.872 102 V CB 0.946 32.800 31.823 0.052 0.000 1.002 102 V HN 0.618 8.765 8.190 0.123 0.118 0.464 103 A N 8.180 131.052 122.820 0.087 0.000 2.454 103 A HA -0.016 4.465 4.320 0.073 -0.118 0.260 103 A C -1.072 176.538 177.584 0.045 0.000 1.106 103 A CA -0.450 51.625 52.037 0.063 0.000 0.780 103 A CB 0.616 19.643 19.000 0.045 0.000 1.044 103 A HN 0.561 8.760 8.150 0.082 0.000 0.498 104 D N 4.218 124.642 120.400 0.040 0.000 2.471 104 D HA 0.105 4.760 4.640 0.025 0.000 0.245 104 D C 0.305 176.618 176.300 0.021 0.000 1.116 104 D CA -0.792 53.225 54.000 0.028 0.000 0.853 104 D CB 1.660 42.477 40.800 0.028 0.000 1.123 104 D HN 0.543 8.831 8.370 0.044 0.109 0.540 105 G N 5.254 114.064 108.800 0.017 0.000 2.180 105 G HA2 -0.492 3.475 3.960 0.011 0.000 0.263 105 G HA3 -0.492 3.475 3.960 0.012 0.000 0.263 105 G C 0.042 174.949 174.900 0.011 0.000 0.989 105 G CA 1.413 46.520 45.100 0.013 0.000 0.692 105 G HN 0.578 8.879 8.290 0.017 0.000 0.526 106 Q N -3.371 116.438 119.800 0.014 0.000 2.439 106 Q HA -0.453 3.895 4.340 0.013 0.000 0.247 106 Q C -1.187 174.818 176.000 0.008 0.000 0.899 106 Q CA 1.645 57.454 55.803 0.011 0.000 1.201 106 Q CB -1.463 27.279 28.738 0.007 0.000 1.608 106 Q HN 0.405 8.629 8.270 0.017 0.056 0.563 107 K N -9.598 110.808 120.400 0.010 0.000 2.586 107 K HA 0.319 4.870 4.320 0.004 -0.229 0.198 107 K C -1.156 175.450 176.600 0.009 0.000 1.170 107 K CA -0.479 55.812 56.287 0.007 0.000 1.069 107 K CB 1.666 34.169 32.500 0.005 0.000 0.944 107 K HN -0.418 7.766 8.250 0.013 0.074 0.572 108 K N -0.025 120.386 120.400 0.018 0.000 2.532 108 K HA 0.511 5.052 4.320 0.022 -0.207 0.265 108 K C -2.308 174.320 176.600 0.047 0.000 0.948 108 K CA -0.743 55.560 56.287 0.026 0.000 0.842 108 K CB 3.954 36.468 32.500 0.023 0.000 1.392 108 K HN -0.357 7.905 8.250 0.020 0.000 0.436 109 T N 4.668 119.265 114.554 0.072 0.000 3.293 109 T HA 0.591 5.247 4.350 0.106 -0.243 0.320 109 T C -2.124 172.662 174.700 0.144 0.000 0.995 109 T CA 0.437 62.612 62.100 0.125 0.000 1.041 109 T CB 2.790 71.759 68.868 0.168 0.000 1.058 109 T HN 0.673 8.851 8.240 0.064 0.101 0.453 110 R N 8.919 129.476 120.500 0.094 0.000 2.207 110 R HA 0.743 5.297 4.340 0.020 -0.202 0.334 110 R C -1.731 174.551 176.300 -0.030 0.000 1.013 110 R CA -1.892 54.225 56.100 0.028 0.000 0.858 110 R CB 1.149 31.451 30.300 0.004 0.000 1.094 110 R HN 0.404 8.725 8.270 0.084 0.000 0.457 111 V N 8.279 128.086 119.914 -0.177 0.000 2.439 111 V HA 0.866 4.941 4.120 -0.406 -0.199 0.282 111 V C -2.200 173.634 176.094 -0.434 0.000 1.039 111 V CA -2.065 59.939 62.300 -0.495 0.000 0.913 111 V CB 3.691 34.828 31.823 -1.143 0.000 0.983 111 V HN 0.811 8.907 8.190 -0.155 0.000 0.460 112 D N 8.037 128.265 120.400 -0.286 0.000 2.629 112 D HA 0.764 5.589 4.640 -0.139 -0.270 0.250 112 D C -0.820 175.460 176.300 -0.033 0.000 1.126 112 D CA -2.195 51.728 54.000 -0.129 0.000 0.852 112 D CB 3.087 43.861 40.800 -0.042 0.000 1.335 112 D HN 0.673 8.787 8.370 -0.257 0.102 0.518 113 V N 3.442 123.409 119.914 0.089 0.000 2.465 113 V HA 0.709 5.257 4.120 0.185 -0.317 0.279 113 V C -0.363 175.857 176.094 0.209 0.000 1.045 113 V CA -0.344 62.069 62.300 0.189 0.000 0.938 113 V CB 1.891 33.843 31.823 0.216 0.000 0.986 113 V HN -0.082 8.159 8.190 0.118 0.020 0.467 114 E N 8.857 129.201 120.200 0.240 0.000 2.244 114 E HA 0.601 5.249 4.350 0.274 -0.134 0.260 114 E C -2.138 174.661 176.600 0.331 0.000 0.884 114 E CA -1.403 55.143 56.400 0.244 0.000 0.777 114 E CB 2.265 32.052 29.700 0.144 0.000 1.197 114 E HN 0.056 8.563 8.360 0.246 0.000 0.416 115 H N 4.068 123.284 119.070 0.245 0.000 3.042 115 H HA 0.334 4.999 4.556 0.181 0.000 0.346 115 H C -2.549 172.912 175.328 0.221 0.000 1.294 115 H CA -0.133 56.054 56.048 0.232 0.000 1.141 115 H CB 4.176 34.119 29.762 0.302 0.000 1.872 115 H HN 0.307 8.827 8.280 0.399 0.000 0.541 116 T N 4.171 118.636 114.554 -0.149 0.000 3.422 116 T HA 0.382 5.155 4.350 0.190 -0.309 0.327 116 T C -1.566 173.096 174.700 -0.063 0.000 0.840 116 T CA 0.369 62.480 62.100 0.019 0.000 1.126 116 T CB -0.107 68.758 68.868 -0.005 0.000 1.008 116 T HN 0.194 7.869 8.240 -0.942 0.000 0.485 117 H N 5.157 124.199 119.070 -0.046 0.000 1.981 117 H HA -0.023 4.402 4.556 -0.219 0.000 0.117 117 H C -1.388 173.815 175.328 -0.207 0.000 1.251 117 H CA 1.730 57.613 56.048 -0.276 0.000 0.856 117 H CB 0.919 30.285 29.762 -0.659 0.000 0.469 117 H HN 0.330 9.201 8.280 0.279 -0.423 0.213 118 F N -3.630 116.595 119.950 0.458 0.000 2.387 118 F HA -0.143 4.543 4.527 0.264 0.000 0.294 118 F C 1.836 177.738 175.800 0.170 0.000 1.093 118 F CA 1.993 60.148 58.000 0.259 0.000 1.420 118 F CB 0.223 39.308 39.000 0.142 0.000 1.086 118 F HN 0.086 8.487 8.300 0.169 0.000 0.531 119 D N -2.387 118.239 120.400 0.377 0.000 2.219 119 D HA -0.289 4.474 4.640 0.206 0.000 0.205 119 D C 1.994 178.415 176.300 0.200 0.000 0.970 119 D CA 2.624 56.786 54.000 0.270 0.000 0.851 119 D CB -0.967 40.033 40.800 0.333 0.000 0.943 119 D HN 0.300 8.956 8.370 0.476 0.000 0.488 120 R N -1.204 119.401 120.500 0.176 0.000 2.303 120 R HA -0.243 4.159 4.340 0.103 0.000 0.225 120 R C 1.331 177.692 176.300 0.102 0.000 1.114 120 R CA 1.518 57.684 56.100 0.111 0.000 1.007 120 R CB -0.734 29.601 30.300 0.057 0.000 0.861 120 R HN 0.067 8.425 8.270 0.195 0.029 0.471 121 M N -3.424 116.259 119.600 0.137 0.000 2.706 121 M HA -0.146 4.399 4.480 0.108 0.000 0.251 121 M C 0.050 176.427 176.300 0.129 0.000 1.070 121 M CA 0.746 56.136 55.300 0.149 0.000 1.073 121 M CB -1.108 31.661 32.600 0.281 0.000 1.449 121 M HN -0.892 7.403 8.290 0.165 0.094 0.531 122 G N -1.294 107.585 108.800 0.131 0.000 2.818 122 G HA2 -0.298 3.764 3.960 0.209 0.000 0.235 122 G HA3 -0.298 3.899 3.960 0.151 -0.147 0.235 122 G C -0.074 174.881 174.900 0.093 0.000 1.244 122 G CA 0.484 45.676 45.100 0.153 0.000 0.853 122 G HN -0.749 7.510 8.290 0.135 0.112 0.596 123 T N -1.235 113.376 114.554 0.095 0.000 13.980 123 T HA -0.545 3.841 4.350 0.059 0.000 0.419 123 T C 1.107 175.838 174.700 0.053 0.000 1.441 123 T CA 3.915 66.050 62.100 0.058 0.000 2.339 123 T CB -1.050 67.837 68.868 0.031 0.000 2.768 123 T HN 0.067 8.388 8.240 0.136 0.000 0.358 124 K N 2.230 122.653 120.400 0.038 0.000 2.007 124 K HA -0.242 4.094 4.320 0.027 0.000 0.206 124 K C 1.820 178.463 176.600 0.071 0.000 1.047 124 K CA 2.949 59.253 56.287 0.029 0.000 0.937 124 K CB -0.296 32.196 32.500 -0.013 0.000 0.718 124 K HN -0.075 8.192 8.250 0.028 0.000 0.438 125 H N 0.036 119.075 119.070 -0.052 0.000 2.462 125 H HA -0.131 4.359 4.556 -0.109 0.000 0.292 125 H C 1.975 177.210 175.328 -0.155 0.000 1.049 125 H CA 2.144 58.126 56.048 -0.109 0.000 1.334 125 H CB 0.499 30.189 29.762 -0.119 0.000 1.404 125 H HN -0.432 7.920 8.280 0.120 0.000 0.544 126 A N -1.788 121.039 122.820 0.011 0.000 2.016 126 A HA -0.185 3.991 4.320 -0.238 0.000 0.217 126 A C 1.261 178.815 177.584 -0.049 0.000 1.162 126 A CA 2.580 54.567 52.037 -0.083 0.000 0.662 126 A CB -0.716 18.316 19.000 0.053 0.000 0.812 126 A HN -0.240 7.938 8.150 0.079 0.020 0.450 127 K N -1.646 118.761 120.400 0.012 0.000 2.057 127 K HA -0.287 4.050 4.320 0.029 0.000 0.206 127 K C 2.052 178.660 176.600 0.013 0.000 1.050 127 K CA 3.118 59.418 56.287 0.022 0.000 0.935 127 K CB 0.028 32.548 32.500 0.034 0.000 0.715 127 K HN -0.461 7.712 8.250 0.034 0.098 0.439 128 R N -4.009 116.494 120.500 0.006 0.000 2.148 128 R HA -0.151 4.206 4.340 0.029 0.000 0.223 128 R C 2.656 178.949 176.300 -0.011 0.000 1.088 128 R CA 2.173 58.278 56.100 0.009 0.000 0.985 128 R CB -0.239 30.074 30.300 0.022 0.000 0.880 128 R HN -0.704 7.574 8.270 0.014 0.000 0.451 129 V N 1.889 121.748 119.914 -0.091 0.000 2.490 129 V HA -0.373 3.752 4.120 0.009 0.000 0.250 129 V C 1.118 177.241 176.094 0.048 0.000 1.061 129 V CA 3.707 65.962 62.300 -0.075 0.000 1.064 129 V CB -0.578 31.060 31.823 -0.308 0.000 0.670 129 V HN -0.139 7.882 8.190 -0.132 0.090 0.461 130 R N -1.690 118.818 120.500 0.013 0.000 2.241 130 R HA -0.273 4.087 4.340 0.032 0.000 0.224 130 R C 1.368 177.721 176.300 0.089 0.000 1.101 130 R CA 2.026 58.151 56.100 0.042 0.000 0.995 130 R CB -0.651 29.672 30.300 0.037 0.000 0.870 130 R HN -0.296 7.822 8.270 -0.015 0.143 0.463 131 N N -2.632 116.133 118.700 0.108 0.000 2.018 131 N HA -0.191 4.624 4.740 0.126 0.000 0.196 131 N C 1.249 176.894 175.510 0.225 0.000 1.043 131 N CA 2.370 55.510 53.050 0.148 0.000 0.856 131 N CB 0.018 38.592 38.487 0.146 0.000 1.042 131 N HN -0.551 7.818 8.380 0.091 0.065 0.423 132 G N -4.871 104.071 108.800 0.235 0.000 3.102 132 G HA2 0.162 4.230 3.960 0.181 0.000 0.204 132 G HA3 0.162 4.354 3.960 0.388 0.000 0.204 132 G C -0.746 174.214 174.900 0.099 0.000 1.155 132 G CA -0.178 45.056 45.100 0.224 0.000 0.931 132 G HN -0.640 7.779 8.290 0.213 0.000 0.691 133 M N 0.122 119.807 119.600 0.142 0.000 2.349 133 M HA -0.086 4.462 4.480 0.114 0.000 0.266 133 M C 1.083 177.455 176.300 0.120 0.000 1.076 133 M CA 0.912 56.288 55.300 0.127 0.000 1.126 133 M CB 0.511 33.221 32.600 0.182 0.000 1.392 133 M HN -0.732 7.663 8.290 0.175 0.000 0.440 134 D N -0.150 120.306 120.400 0.093 0.000 2.264 134 D HA -0.213 4.469 4.640 0.070 0.000 0.208 134 D C 0.427 176.761 176.300 0.056 0.000 0.966 134 D CA 2.368 56.409 54.000 0.068 0.000 0.864 134 D CB 0.179 41.012 40.800 0.054 0.000 0.933 134 D HN 0.055 8.460 8.370 0.098 0.024 0.499 135 K N -3.942 116.480 120.400 0.038 0.000 2.570 135 K HA 0.199 4.525 4.320 0.010 0.000 0.210 135 K C -0.557 176.040 176.600 -0.005 0.000 1.048 135 K CA -1.446 54.843 56.287 0.002 0.000 1.167 135 K CB -1.166 31.315 32.500 -0.032 0.000 0.892 135 K HN -0.662 7.576 8.250 0.040 0.036 0.480 136 G N -1.905 106.930 108.800 0.057 0.000 2.508 136 G HA2 0.333 4.322 3.960 0.048 0.000 0.167 136 G HA3 0.333 4.485 3.960 0.142 -0.107 0.167 136 G C -0.678 174.322 174.900 0.167 0.000 1.534 136 G CA 0.955 46.116 45.100 0.102 0.000 0.707 136 G HN -0.494 7.764 8.290 0.088 0.085 0.717 137 W N 2.845 124.197 121.300 0.086 0.000 2.358 137 W HA 0.101 4.803 4.660 0.069 0.000 0.303 137 W C -1.307 175.186 176.519 -0.043 0.000 1.208 137 W CA 4.614 62.000 57.345 0.069 0.000 1.274 137 W CB -1.337 28.195 29.460 0.121 0.000 1.138 137 W HN -0.565 7.875 8.180 0.433 0.000 0.515 138 P HA -0.285 3.905 4.420 -0.382 0.000 0.218 138 P C 1.274 178.457 177.300 -0.194 0.000 1.148 138 P CA 2.822 65.809 63.100 -0.188 0.000 0.822 138 P CB -0.612 31.078 31.700 -0.016 0.000 0.784 139 T N 0.868 115.358 114.554 -0.107 0.000 2.857 139 T HA -0.260 4.045 4.350 -0.075 0.000 0.266 139 T C 2.103 176.716 174.700 -0.145 0.000 1.048 139 T CA 4.599 66.647 62.100 -0.087 0.000 1.139 139 T CB -0.237 68.612 68.868 -0.031 0.000 0.874 139 T HN -0.378 7.744 8.240 -0.042 0.093 0.455 140 I N 2.407 122.849 120.570 -0.213 0.000 2.151 140 I HA -0.611 3.407 4.170 -0.252 0.000 0.243 140 I C 1.456 177.301 176.117 -0.453 0.000 1.080 140 I CA 4.770 65.858 61.300 -0.353 0.000 1.339 140 I CB -0.315 37.414 38.000 -0.452 0.000 1.039 140 I HN 0.428 8.345 8.210 -0.158 0.198 0.409 141 L N -3.479 117.415 121.223 -0.548 0.000 2.187 141 L HA -0.423 3.626 4.340 -0.485 0.000 0.213 141 L C 2.464 179.243 176.870 -0.152 0.000 1.100 141 L CA 3.018 57.596 54.840 -0.437 0.000 0.765 141 L CB -1.099 40.634 42.059 -0.544 0.000 0.904 141 L HN 0.025 7.867 8.230 -0.647 0.000 0.437 142 Q N -1.189 118.524 119.800 -0.144 0.000 2.020 142 Q HA -0.233 4.084 4.340 -0.038 0.000 0.198 142 Q C 2.859 178.843 176.000 -0.027 0.000 0.974 142 Q CA 2.529 58.297 55.803 -0.059 0.000 0.829 142 Q CB -0.597 28.113 28.738 -0.047 0.000 0.894 142 Q HN -0.538 7.490 8.270 -0.191 0.127 0.433 143 S N 0.818 116.488 115.700 -0.049 0.000 2.453 143 S HA -0.211 4.309 4.470 0.083 0.000 0.231 143 S C 2.075 176.571 174.600 -0.173 0.000 1.005 143 S CA 3.337 61.519 58.200 -0.031 0.000 0.949 143 S CB -0.056 63.138 63.200 -0.011 0.000 0.774 143 S HN -0.564 7.697 8.310 -0.082 0.000 0.510 144 F N 4.171 123.871 119.950 -0.416 0.000 2.069 144 F HA -0.440 3.690 4.527 -0.662 0.000 0.298 144 F C 0.952 176.611 175.800 -0.236 0.000 1.113 144 F CA 4.424 62.133 58.000 -0.485 0.000 1.214 144 F CB 0.029 38.710 39.000 -0.532 0.000 0.978 144 F HN 0.757 8.765 8.300 -0.144 0.206 0.474 145 Q N -2.510 117.279 119.800 -0.019 0.000 2.167 145 Q HA -0.408 3.842 4.340 -0.150 0.000 0.202 145 Q C 2.342 178.291 176.000 -0.085 0.000 0.970 145 Q CA 3.251 59.019 55.803 -0.059 0.000 0.855 145 Q CB -0.207 28.559 28.738 0.048 0.000 0.911 145 Q HN -0.400 7.944 8.270 0.125 0.000 0.438 146 D N -0.081 120.295 120.400 -0.039 0.000 2.120 146 D HA -0.209 4.445 4.640 0.022 0.000 0.202 146 D C 1.953 178.281 176.300 0.046 0.000 0.972 146 D CA 3.214 57.232 54.000 0.029 0.000 0.837 146 D CB 0.186 41.048 40.800 0.104 0.000 0.989 146 D HN -0.463 7.781 8.370 -0.032 0.107 0.469 147 K N -0.299 120.099 120.400 -0.004 0.000 2.044 147 K HA -0.270 4.188 4.320 0.230 0.000 0.210 147 K C 2.485 179.038 176.600 -0.080 0.000 1.049 147 K CA 2.578 58.849 56.287 -0.028 0.000 0.927 147 K CB -0.233 32.049 32.500 -0.363 0.000 0.713 147 K HN 0.044 8.130 8.250 -0.069 0.123 0.443 148 I N -2.925 117.518 120.570 -0.212 0.000 2.394 148 I HA -0.427 3.639 4.170 -0.173 0.000 0.251 148 I C 1.414 177.471 176.117 -0.101 0.000 1.136 148 I CA 3.612 64.787 61.300 -0.209 0.000 1.425 148 I CB -0.181 37.590 38.000 -0.382 0.000 1.079 148 I HN -0.274 7.749 8.210 -0.311 0.000 0.425 149 D N -0.112 120.247 120.400 -0.068 0.000 2.182 149 D HA -0.330 4.293 4.640 -0.029 0.000 0.201 149 D C 1.952 178.253 176.300 0.002 0.000 0.986 149 D CA 3.584 57.571 54.000 -0.023 0.000 0.847 149 D CB 0.067 40.865 40.800 -0.004 0.000 0.942 149 D HN -0.062 8.047 8.370 -0.084 0.210 0.467 150 E N -2.820 117.394 120.200 0.024 0.000 2.371 150 E HA -0.265 4.195 4.350 0.039 -0.087 0.194 150 E C 1.439 178.057 176.600 0.031 0.000 1.012 150 E CA 1.948 58.376 56.400 0.046 0.000 0.860 150 E CB -0.074 29.687 29.700 0.102 0.000 0.811 150 E HN -0.395 7.854 8.360 0.026 0.128 0.502 151 E N -2.473 117.731 120.200 0.007 0.000 2.285 151 E HA -0.125 4.235 4.350 0.016 0.000 0.194 151 E C 0.538 177.137 176.600 -0.002 0.000 0.997 151 E CA 1.032 57.432 56.400 -0.001 0.000 0.845 151 E CB 0.320 30.003 29.700 -0.029 0.000 0.782 151 E HN -0.374 7.781 8.360 -0.011 0.198 0.491 152 G N -2.577 106.220 108.800 -0.005 0.000 5.061 152 G HA2 0.106 4.068 3.960 0.003 0.000 0.213 152 G HA3 0.106 4.063 3.960 -0.006 0.000 0.213 152 G C -2.101 172.798 174.900 -0.001 0.000 1.463 152 G CA 0.340 45.439 45.100 -0.002 0.000 0.617 152 G HN -0.740 7.515 8.290 -0.007 0.031 0.289 153 A N -1.007 121.815 122.820 0.003 0.000 1.544 153 A HA 0.141 4.463 4.320 0.003 0.000 0.206 153 A C -0.976 176.612 177.584 0.007 0.000 1.895 153 A CA 1.419 53.458 52.037 0.004 0.000 1.585 153 A CB 0.452 19.453 19.000 0.000 0.000 1.485 153 A HN -0.207 7.947 8.150 0.006 0.000 0.342 154 K N -0.134 120.272 120.400 0.011 0.000 2.102 154 K HA -0.072 4.255 4.320 0.012 0.000 0.206 154 K C -0.021 176.590 176.600 0.018 0.000 1.031 154 K CA 1.037 57.333 56.287 0.015 0.000 0.962 154 K CB 1.143 33.656 32.500 0.022 0.000 0.811 154 K HN 0.149 8.303 8.250 0.011 0.103 0.453 155 K N 0.000 120.415 120.400 0.025 0.000 2.780 155 K HA 0.000 4.333 4.320 0.022 0.000 0.191 155 K CA 0.000 56.303 56.287 0.027 0.000 0.838 155 K CB 0.000 32.527 32.500 0.044 0.000 1.064 155 K HN 0.000 8.170 8.250 0.028 0.097 0.543