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 2l0w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVRRGHVAP QNTFLDTIIR KFEGQSRKFI IANARVENCA VIYCNDGFCE DATA SEQUENCE LCGYSRAEVM QRPCTCDFLH GPRTQRRAAA QIAQALLGAE ERKVEIAFYR DATA SEQUENCE KDGSCFLCLV DVVPVKNEDG AVIMFILNFE VVMEK 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 M HA 0.000 4.501 4.480 0.035 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 P HA 0.120 4.548 4.420 0.015 0.000 0.227 2 P C -0.827 176.483 177.300 0.017 0.000 1.161 2 P CA 0.640 63.750 63.100 0.017 0.000 0.788 2 P CB 0.924 32.635 31.700 0.018 0.000 0.822 3 V N -1.263 118.663 119.914 0.019 0.000 3.147 3 V HA 0.343 4.473 4.120 0.017 0.000 0.299 3 V C -2.249 173.858 176.094 0.022 0.000 1.302 3 V CA -1.419 60.893 62.300 0.019 0.000 1.015 3 V CB 2.761 34.596 31.823 0.020 0.000 1.086 3 V HN -0.242 7.961 8.190 0.022 0.000 0.437 4 R N 4.534 125.047 120.500 0.022 0.000 2.680 4 R HA 0.385 4.742 4.340 0.027 0.000 0.269 4 R C -1.977 174.341 176.300 0.029 0.000 1.026 4 R CA -1.007 55.108 56.100 0.024 0.000 0.889 4 R CB 2.532 32.843 30.300 0.018 0.000 1.241 4 R HN 0.182 8.465 8.270 0.021 0.000 0.463 5 R N 1.548 122.070 120.500 0.035 0.000 2.562 5 R HA 0.328 4.700 4.340 0.054 0.000 0.298 5 R C -0.612 175.723 176.300 0.058 0.000 0.961 5 R CA -0.441 55.689 56.100 0.049 0.000 0.881 5 R CB 1.168 31.496 30.300 0.047 0.000 1.159 5 R HN 0.237 8.527 8.270 0.033 0.000 0.450 6 G N 1.156 110.002 108.800 0.076 0.000 2.992 6 G HA2 -0.037 3.960 3.960 0.062 0.000 0.195 6 G HA3 -0.037 3.958 3.960 0.059 0.000 0.195 6 G C -0.402 174.589 174.900 0.152 0.000 2.032 6 G CA -0.307 44.841 45.100 0.080 0.000 0.831 6 G HN 0.257 8.596 8.290 0.082 0.000 0.647 7 H N -0.726 118.353 119.070 0.014 0.000 3.257 7 H HA -0.143 4.419 4.556 0.011 0.000 0.222 7 H C -0.761 174.578 175.328 0.017 0.000 1.143 7 H CA -0.018 56.037 56.048 0.013 0.000 1.152 7 H CB -0.238 29.530 29.762 0.010 0.000 1.188 7 H HN -0.021 8.303 8.280 0.074 0.000 0.315 8 V N 0.724 120.716 119.914 0.130 0.000 2.415 8 V HA -0.102 4.094 4.120 0.127 0.000 0.267 8 V C -0.277 175.858 176.094 0.068 0.000 1.042 8 V CA -0.075 62.289 62.300 0.107 0.000 1.000 8 V CB 0.212 32.093 31.823 0.098 0.000 1.015 8 V HN -0.300 7.897 8.190 0.099 0.053 0.478 9 A N 9.995 132.856 122.820 0.068 0.000 2.371 9 A HA 0.327 4.657 4.320 0.017 0.000 0.257 9 A C -2.052 175.557 177.584 0.042 0.000 1.089 9 A CA -1.993 50.067 52.037 0.038 0.000 0.794 9 A CB 0.055 19.077 19.000 0.037 0.000 1.029 9 A HN 0.226 8.431 8.150 0.092 0.000 0.488 10 P HA 0.054 4.506 4.420 0.053 0.000 0.271 10 P C -1.221 176.102 177.300 0.038 0.000 1.226 10 P CA -0.147 62.977 63.100 0.040 0.000 0.765 10 P CB 0.533 32.251 31.700 0.029 0.000 0.835 11 Q N 2.401 122.232 119.800 0.052 0.000 2.237 11 Q HA 0.106 4.460 4.340 0.022 0.000 0.219 11 Q C -0.489 175.539 176.000 0.047 0.000 0.999 11 Q CA -0.885 54.944 55.803 0.042 0.000 0.959 11 Q CB 0.641 29.410 28.738 0.052 0.000 1.173 11 Q HN 0.275 8.589 8.270 0.073 0.000 0.527 12 N N -0.091 118.633 118.700 0.041 0.000 2.453 12 N HA -0.098 4.677 4.740 0.058 0.000 0.253 12 N C -0.072 175.484 175.510 0.077 0.000 1.252 12 N CA 0.324 53.408 53.050 0.056 0.000 0.917 12 N CB 0.673 39.188 38.487 0.048 0.000 1.117 12 N HN 0.139 8.535 8.380 0.026 0.000 0.442 13 T N -3.569 111.047 114.554 0.102 0.000 3.138 13 T HA 0.074 4.479 4.350 0.091 0.000 0.245 13 T C 0.726 175.500 174.700 0.123 0.000 0.982 13 T CA 0.771 62.936 62.100 0.109 0.000 1.134 13 T CB 0.629 69.563 68.868 0.110 0.000 1.032 13 T HN 0.075 8.383 8.240 0.113 0.000 0.442 14 F N 3.433 123.394 119.950 0.019 0.000 2.128 14 F HA -0.171 4.368 4.527 0.021 0.000 0.295 14 F C 1.777 177.581 175.800 0.008 0.000 1.100 14 F CA 2.810 60.819 58.000 0.015 0.000 1.260 14 F CB 0.214 39.220 39.000 0.010 0.000 1.009 14 F HN -0.262 8.218 8.300 0.300 0.000 0.476 15 L N -0.807 120.541 121.223 0.209 0.000 2.083 15 L HA -0.288 4.110 4.340 0.096 0.000 0.209 15 L C 1.598 178.465 176.870 -0.005 0.000 1.083 15 L CA 2.267 57.160 54.840 0.089 0.000 0.752 15 L CB -0.649 41.457 42.059 0.078 0.000 0.899 15 L HN -0.379 8.008 8.230 0.260 0.000 0.433 16 D N -3.540 116.868 120.400 0.014 0.000 2.221 16 D HA -0.240 4.406 4.640 0.010 0.000 0.204 16 D C 1.735 178.032 176.300 -0.006 0.000 0.982 16 D CA 3.568 57.577 54.000 0.015 0.000 0.857 16 D CB -0.243 40.590 40.800 0.055 0.000 0.934 16 D HN 0.450 8.836 8.370 0.048 0.013 0.475 17 T N 1.495 116.009 114.554 -0.066 0.000 2.915 17 T HA -0.330 3.997 4.350 -0.040 0.000 0.269 17 T C 1.120 175.778 174.700 -0.070 0.000 1.071 17 T CA 4.125 66.167 62.100 -0.097 0.000 1.132 17 T CB 0.078 68.807 68.868 -0.232 0.000 0.878 17 T HN -0.682 7.359 8.240 -0.094 0.143 0.479 18 I N 1.234 121.747 120.570 -0.096 0.000 2.286 18 I HA -0.314 3.855 4.170 -0.002 0.000 0.245 18 I C 1.631 177.694 176.117 -0.090 0.000 1.104 18 I CA 1.761 63.003 61.300 -0.096 0.000 1.397 18 I CB -1.239 36.648 38.000 -0.187 0.000 1.072 18 I HN -0.092 7.884 8.210 -0.109 0.168 0.417 19 I N 0.493 121.013 120.570 -0.084 0.000 2.163 19 I HA -0.558 3.586 4.170 -0.044 0.000 0.243 19 I C 1.883 178.061 176.117 0.102 0.000 1.085 19 I CA 4.308 65.601 61.300 -0.011 0.000 1.347 19 I CB -0.732 37.263 38.000 -0.009 0.000 1.044 19 I HN -0.509 7.651 8.210 -0.084 0.000 0.408 20 R N -1.464 119.093 120.500 0.095 0.000 2.096 20 R HA -0.327 4.248 4.340 0.154 -0.143 0.235 20 R C 2.481 178.864 176.300 0.138 0.000 1.127 20 R CA 3.271 59.446 56.100 0.124 0.000 0.968 20 R CB -0.203 30.152 30.300 0.091 0.000 0.861 20 R HN -0.302 8.001 8.270 0.056 0.000 0.440 21 K N -1.937 118.556 120.400 0.156 0.000 2.097 21 K HA -0.235 4.153 4.320 0.113 0.000 0.205 21 K C 1.861 178.603 176.600 0.235 0.000 1.050 21 K CA 2.738 59.134 56.287 0.181 0.000 0.938 21 K CB -0.059 32.563 32.500 0.204 0.000 0.718 21 K HN -0.431 7.898 8.250 0.132 0.000 0.442 22 F N -2.950 117.011 119.950 0.020 0.000 2.293 22 F HA -0.107 4.430 4.527 0.017 0.000 0.297 22 F C 0.870 176.686 175.800 0.027 0.000 1.089 22 F CA 1.560 59.572 58.000 0.020 0.000 1.377 22 F CB 0.791 39.800 39.000 0.017 0.000 1.051 22 F HN -0.476 8.136 8.300 0.521 0.000 0.511 23 E N -0.363 119.970 120.200 0.221 0.000 2.312 23 E HA 0.173 4.598 4.350 0.125 0.000 0.259 23 E C 1.019 177.692 176.600 0.122 0.000 1.122 23 E CA -0.960 55.528 56.400 0.146 0.000 0.922 23 E CB 0.840 30.622 29.700 0.136 0.000 1.109 23 E HN 0.189 8.692 8.360 0.239 0.000 0.442 24 G N 0.323 109.184 108.800 0.101 0.000 3.353 24 G HA2 -0.073 3.940 3.960 0.089 0.000 0.247 24 G HA3 -0.073 3.931 3.960 0.075 0.000 0.247 24 G C 0.021 175.034 174.900 0.188 0.000 1.025 24 G CA -0.070 45.092 45.100 0.104 0.000 1.863 24 G HN 0.547 8.883 8.290 0.076 0.000 0.635 25 Q N 1.534 121.466 119.800 0.219 0.000 2.500 25 Q HA -0.207 4.443 4.340 0.516 0.000 0.213 25 Q C 0.086 176.217 176.000 0.219 0.000 0.974 25 Q CA 1.611 57.592 55.803 0.296 0.000 0.918 25 Q CB 0.005 28.865 28.738 0.204 0.000 0.980 25 Q HN -0.325 7.949 8.270 0.170 0.098 0.505 26 S N -2.715 113.083 115.700 0.164 0.000 2.547 26 S HA -0.123 4.394 4.470 0.080 0.000 0.235 26 S C 0.129 174.800 174.600 0.117 0.000 0.980 26 S CA 1.547 59.811 58.200 0.108 0.000 0.941 26 S CB -0.218 63.029 63.200 0.079 0.000 0.763 26 S HN 0.297 8.626 8.310 0.150 0.071 0.532 27 R N -0.182 120.434 120.500 0.193 0.000 2.856 27 R HA 0.108 4.536 4.340 0.146 0.000 0.258 27 R C -0.812 175.611 176.300 0.204 0.000 1.066 27 R CA -1.444 54.782 56.100 0.209 0.000 1.045 27 R CB 1.497 31.942 30.300 0.242 0.000 1.178 27 R HN -0.888 7.458 8.270 0.277 0.090 0.499 28 K N 0.526 121.061 120.400 0.225 0.000 2.201 28 K HA 0.256 4.602 4.320 0.043 0.000 0.278 28 K C -1.199 175.589 176.600 0.313 0.000 1.027 28 K CA -0.063 56.359 56.287 0.226 0.000 0.909 28 K CB 0.465 33.200 32.500 0.392 0.000 1.062 28 K HN 0.246 8.641 8.250 0.242 0.000 0.465 29 F N -1.902 118.186 119.950 0.230 0.000 2.719 29 F HA 0.972 5.627 4.527 -0.095 -0.185 0.309 29 F C -2.819 172.985 175.800 0.008 0.000 1.138 29 F CA -2.158 55.871 58.000 0.048 0.000 0.943 29 F CB 3.221 42.227 39.000 0.010 0.000 1.304 29 F HN 0.025 8.141 8.300 -0.308 0.000 0.445 30 I N -6.415 114.265 120.570 0.184 0.000 2.894 30 I HA 0.569 4.803 4.170 -0.014 -0.072 0.302 30 I C -2.403 173.794 176.117 0.133 0.000 1.188 30 I CA -1.821 59.511 61.300 0.053 0.000 1.014 30 I CB 4.340 42.313 38.000 -0.045 0.000 1.242 30 I HN 0.740 9.031 8.210 0.134 0.000 0.430 31 I N 1.165 121.816 120.570 0.135 0.000 2.404 31 I HA 0.787 5.225 4.170 0.134 -0.188 0.293 31 I C -1.302 174.886 176.117 0.118 0.000 0.992 31 I CA -1.911 59.473 61.300 0.141 0.000 1.149 31 I CB 2.252 40.349 38.000 0.162 0.000 1.315 31 I HN 0.825 8.974 8.210 0.096 0.118 0.446 32 A N 6.053 128.952 122.820 0.132 0.000 2.414 32 A HA 0.662 5.194 4.320 0.103 -0.150 0.306 32 A C -2.060 175.588 177.584 0.107 0.000 1.054 32 A CA -2.288 49.829 52.037 0.133 0.000 0.724 32 A CB 3.986 23.094 19.000 0.181 0.000 1.267 32 A HN 1.151 9.393 8.150 0.154 0.000 0.418 33 N N 2.531 121.274 118.700 0.071 0.000 2.438 33 N HA -0.137 4.587 4.740 -0.027 0.000 0.267 33 N C 0.348 175.877 175.510 0.031 0.000 1.222 33 N CA 0.618 53.679 53.050 0.018 0.000 0.930 33 N CB 1.251 39.746 38.487 0.014 0.000 1.083 33 N HN -0.189 8.235 8.380 0.074 0.000 0.476 34 A N 7.121 129.879 122.820 -0.103 0.000 2.119 34 A HA 0.094 4.497 4.320 0.139 0.000 0.216 34 A C 0.612 178.177 177.584 -0.032 0.000 1.152 34 A CA 1.740 53.686 52.037 -0.152 0.000 0.708 34 A CB 0.128 18.646 19.000 -0.803 0.000 0.805 34 A HN 0.666 8.595 8.150 -0.185 0.110 0.460 35 R N -2.966 117.506 120.500 -0.047 0.000 2.093 35 R HA -0.122 4.208 4.340 -0.018 0.000 0.224 35 R C 1.005 177.312 176.300 0.012 0.000 1.101 35 R CA 0.216 56.304 56.100 -0.021 0.000 0.979 35 R CB 0.309 30.585 30.300 -0.040 0.000 0.877 35 R HN -0.453 7.865 8.270 -0.070 -0.090 0.441 36 V N 0.560 120.487 119.914 0.022 0.000 2.572 36 V HA -0.127 4.009 4.120 0.027 0.000 0.291 36 V C 0.986 177.118 176.094 0.062 0.000 1.039 36 V CA 0.557 62.879 62.300 0.037 0.000 1.055 36 V CB 0.461 32.306 31.823 0.036 0.000 0.969 36 V HN 0.116 8.701 8.190 0.013 -0.387 0.482 37 E N 9.570 129.802 120.200 0.054 0.000 2.077 37 E HA -0.413 3.979 4.350 0.070 0.000 0.193 37 E C 1.277 177.920 176.600 0.070 0.000 0.989 37 E CA 3.487 59.924 56.400 0.061 0.000 0.800 37 E CB 0.003 29.730 29.700 0.045 0.000 0.746 37 E HN 0.748 9.133 8.360 0.042 0.000 0.452 38 N N -3.248 115.491 118.700 0.066 0.000 2.512 38 N HA -0.181 4.595 4.740 0.061 0.000 0.183 38 N C -0.743 174.821 175.510 0.090 0.000 1.073 38 N CA 0.748 53.840 53.050 0.069 0.000 0.911 38 N CB -0.852 37.674 38.487 0.065 0.000 0.964 38 N HN 0.122 8.537 8.380 0.058 0.000 0.447 39 C N -1.556 117.810 119.300 0.110 0.000 3.630 39 C HA -0.425 4.370 4.460 0.150 -0.245 0.297 39 C C -0.849 174.215 174.990 0.122 0.000 1.219 39 C CA 0.728 59.833 59.018 0.146 0.000 2.284 39 C CB -2.019 25.841 27.740 0.200 0.000 1.430 39 C HN -0.282 7.822 8.230 0.102 0.187 0.573 40 A N 0.495 123.372 122.820 0.094 0.000 2.511 40 A HA 0.046 4.619 4.320 0.085 -0.202 0.242 40 A C 0.167 177.797 177.584 0.077 0.000 1.069 40 A CA 0.376 52.461 52.037 0.079 0.000 0.763 40 A CB 0.844 19.879 19.000 0.058 0.000 1.001 40 A HN -0.179 8.037 8.150 0.083 -0.016 0.498 41 V N 4.019 123.971 119.914 0.064 0.000 2.493 41 V HA -0.219 4.078 4.120 0.063 -0.139 0.292 41 V C 0.812 176.927 176.094 0.034 0.000 1.016 41 V CA 2.092 64.416 62.300 0.040 0.000 1.097 41 V CB -1.307 30.508 31.823 -0.012 0.000 0.947 41 V HN 0.381 8.609 8.190 0.064 0.000 0.479 42 I N 3.247 123.854 120.570 0.063 0.000 3.854 42 I HA 0.192 4.406 4.170 0.074 0.000 0.312 42 I C -0.469 175.755 176.117 0.178 0.000 1.273 42 I CA 0.147 61.503 61.300 0.093 0.000 1.298 42 I CB 1.306 39.356 38.000 0.083 0.000 1.071 42 I HN 0.670 8.817 8.210 0.076 0.109 0.428 43 Y N 0.212 120.490 120.300 -0.036 0.000 2.592 43 Y HA 0.253 4.768 4.550 -0.058 0.000 0.334 43 Y C -2.263 173.550 175.900 -0.144 0.000 1.136 43 Y CA 0.264 58.330 58.100 -0.057 0.000 1.042 43 Y CB 3.726 42.180 38.460 -0.010 0.000 1.325 43 Y HN -0.285 8.059 8.280 0.106 0.000 0.457 44 C N 1.503 120.365 119.300 -0.731 0.000 3.173 44 C HA 0.507 4.624 4.460 -0.572 0.000 0.310 44 C C -1.521 173.055 174.990 -0.690 0.000 1.306 44 C CA -2.538 55.983 59.018 -0.829 0.000 1.426 44 C CB 3.658 30.530 27.740 -1.447 0.000 1.800 44 C HN 0.404 7.837 8.230 -1.327 0.000 0.470 45 N N 1.927 120.293 118.700 -0.556 0.000 2.318 45 N HA -0.073 4.534 4.740 -0.222 0.000 0.283 45 N C 0.044 175.592 175.510 0.064 0.000 1.306 45 N CA -0.379 52.485 53.050 -0.310 0.000 0.941 45 N CB 1.187 39.182 38.487 -0.821 0.000 1.059 45 N HN -0.031 7.920 8.380 -0.716 0.000 0.496 46 D N -1.957 118.479 120.400 0.060 0.000 2.423 46 D HA 0.068 4.800 4.640 0.154 0.000 0.212 46 D C 0.864 177.200 176.300 0.060 0.000 1.060 46 D CA 2.016 56.075 54.000 0.098 0.000 0.872 46 D CB 1.132 41.950 40.800 0.029 0.000 1.012 46 D HN 0.377 8.709 8.370 -0.064 0.000 0.503 47 G N -0.171 108.660 108.800 0.052 0.000 2.408 47 G HA2 -0.209 3.741 3.960 -0.017 0.000 0.215 47 G HA3 -0.209 3.764 3.960 0.021 0.000 0.215 47 G C 0.787 175.712 174.900 0.043 0.000 1.156 47 G CA 1.821 46.935 45.100 0.023 0.000 0.793 47 G HN 0.420 8.707 8.290 -0.004 0.000 0.535 48 F N -0.510 119.453 119.950 0.022 0.000 2.126 48 F HA -0.379 4.246 4.527 0.164 0.000 0.299 48 F C 1.007 176.906 175.800 0.165 0.000 1.096 48 F CA 2.663 60.753 58.000 0.151 0.000 1.255 48 F CB -1.184 37.970 39.000 0.257 0.000 0.997 48 F HN -0.309 8.260 8.300 0.449 0.000 0.479 49 C N 1.504 120.077 119.300 -1.212 0.000 2.413 49 C HA -0.436 3.572 4.460 -0.753 0.000 0.277 49 C C 1.944 176.681 174.990 -0.421 0.000 1.228 49 C CA 3.253 61.778 59.018 -0.820 0.000 1.731 49 C CB -0.669 26.731 27.740 -0.568 0.000 2.042 49 C HN -0.249 7.278 8.230 -1.171 0.000 0.468 50 E N -1.184 118.845 120.200 -0.285 0.000 2.208 50 E HA -0.221 4.007 4.350 -0.203 0.000 0.193 50 E C 1.996 178.459 176.600 -0.229 0.000 0.988 50 E CA 2.227 58.500 56.400 -0.211 0.000 0.828 50 E CB -0.196 29.422 29.700 -0.137 0.000 0.763 50 E HN -0.667 7.546 8.360 -0.246 0.000 0.478 51 L N 0.029 121.112 121.223 -0.233 0.000 2.046 51 L HA -0.220 3.982 4.340 -0.230 0.000 0.208 51 L C 1.101 177.817 176.870 -0.257 0.000 1.077 51 L CA 3.233 57.939 54.840 -0.222 0.000 0.747 51 L CB 0.344 42.331 42.059 -0.121 0.000 0.896 51 L HN -0.102 8.001 8.230 -0.212 0.000 0.432 52 C N -3.299 115.711 119.300 -0.482 0.000 2.700 52 C HA 0.011 4.243 4.460 -0.379 0.000 0.297 52 C C 0.183 174.759 174.990 -0.689 0.000 1.293 52 C CA 0.628 59.221 59.018 -0.709 0.000 1.756 52 C CB 1.337 28.183 27.740 -1.491 0.000 2.210 52 C HN -0.133 7.754 8.230 -0.572 0.000 0.553 53 G N -0.875 107.577 108.800 -0.579 0.000 2.141 53 G HA2 -0.398 3.404 3.960 -0.264 0.000 0.242 53 G HA3 -0.398 3.379 3.960 -0.305 0.000 0.242 53 G C -0.893 173.856 174.900 -0.252 0.000 0.982 53 G CA 0.645 45.535 45.100 -0.350 0.000 0.662 53 G HN 0.192 8.125 8.290 -0.596 0.000 0.527 54 Y N -1.533 118.616 120.300 -0.251 0.000 2.677 54 Y HA 0.307 4.760 4.550 -0.162 0.000 0.428 54 Y C -1.970 173.797 175.900 -0.221 0.000 1.390 54 Y CA -3.043 54.930 58.100 -0.211 0.000 1.815 54 Y CB -0.124 38.221 38.460 -0.192 0.000 1.738 54 Y HN -0.771 7.028 8.280 -0.735 0.040 0.662 55 S N -2.833 112.914 115.700 0.078 0.000 2.579 55 S HA 0.324 4.772 4.470 -0.037 0.000 0.272 55 S C 0.203 174.791 174.600 -0.020 0.000 1.141 55 S CA -1.842 56.349 58.200 -0.015 0.000 0.843 55 S CB 2.736 65.926 63.200 -0.015 0.000 1.122 55 S HN -0.412 7.919 8.310 0.034 0.000 0.468 56 R N 3.783 124.334 120.500 0.085 0.000 2.113 56 R HA -0.471 3.983 4.340 0.189 0.000 0.244 56 R C 1.525 177.812 176.300 -0.021 0.000 1.142 56 R CA 4.156 60.310 56.100 0.090 0.000 0.953 56 R CB -0.071 30.256 30.300 0.046 0.000 0.860 56 R HN 0.691 9.010 8.270 0.082 0.000 0.438 57 A N -5.070 117.733 122.820 -0.028 0.000 2.032 57 A HA -0.271 4.026 4.320 -0.039 0.000 0.221 57 A C 0.465 178.006 177.584 -0.072 0.000 1.165 57 A CA 2.290 54.301 52.037 -0.043 0.000 0.645 57 A CB -0.809 18.172 19.000 -0.031 0.000 0.807 57 A HN 0.305 8.447 8.150 -0.014 0.000 0.453 58 E N -3.411 116.730 120.200 -0.100 0.000 2.166 58 E HA -0.061 4.207 4.350 -0.137 0.000 0.192 58 E C 1.492 177.955 176.600 -0.228 0.000 0.967 58 E CA 0.694 57.004 56.400 -0.151 0.000 0.840 58 E CB 0.613 30.235 29.700 -0.130 0.000 0.795 58 E HN -0.527 7.631 8.360 -0.087 0.150 0.470 59 V N -1.567 118.195 119.914 -0.254 0.000 3.235 59 V HA -0.160 3.771 4.120 -0.316 0.000 0.259 59 V C -0.473 175.532 176.094 -0.149 0.000 1.133 59 V CA 1.693 63.828 62.300 -0.275 0.000 1.128 59 V CB 0.528 32.134 31.823 -0.362 0.000 0.757 59 V HN -0.220 7.839 8.190 -0.218 0.000 0.469 60 M N -1.285 118.247 119.600 -0.113 0.000 2.233 60 M HA -0.228 4.213 4.480 -0.064 0.000 0.350 60 M C -0.561 175.705 176.300 -0.056 0.000 1.176 60 M CA -0.562 54.695 55.300 -0.072 0.000 1.150 60 M CB -0.355 32.211 32.600 -0.056 0.000 1.530 60 M HN -0.213 7.971 8.290 -0.113 0.039 0.459 61 Q N -1.856 117.930 119.800 -0.022 0.000 2.475 61 Q HA -0.372 3.977 4.340 0.015 0.000 0.280 61 Q C -1.072 174.924 176.000 -0.007 0.000 1.234 61 Q CA 1.507 57.307 55.803 -0.006 0.000 0.873 61 Q CB -1.653 27.081 28.738 -0.007 0.000 1.256 61 Q HN 0.312 8.576 8.270 -0.010 0.000 0.475 62 R N -3.018 117.484 120.500 0.003 0.000 2.803 62 R HA 0.590 4.987 4.340 0.094 0.000 0.276 62 R C -2.544 173.834 176.300 0.130 0.000 0.978 62 R CA -3.416 52.722 56.100 0.064 0.000 0.939 62 R CB 1.002 31.293 30.300 -0.015 0.000 1.179 62 R HN -0.589 7.655 8.270 -0.002 0.024 0.472 63 P HA 0.251 4.983 4.420 0.124 -0.237 0.271 63 P C 1.392 178.793 177.300 0.169 0.000 1.216 63 P CA -0.356 62.836 63.100 0.154 0.000 0.771 63 P CB 0.539 32.310 31.700 0.118 0.000 0.864 64 C N 0.922 120.312 119.300 0.150 0.000 2.449 64 C HA -0.115 4.466 4.460 0.202 0.000 0.283 64 C C 2.151 177.268 174.990 0.212 0.000 1.453 64 C CA 0.779 59.907 59.018 0.184 0.000 1.779 64 C CB -0.286 27.555 27.740 0.168 0.000 1.779 64 C HN 0.620 8.931 8.230 0.135 0.000 0.546 65 T N 0.264 114.905 114.554 0.145 0.000 2.849 65 T HA -0.390 4.069 4.350 0.181 0.000 0.270 65 T C 0.285 175.053 174.700 0.112 0.000 1.066 65 T CA 2.240 64.419 62.100 0.132 0.000 1.130 65 T CB -0.071 68.828 68.868 0.051 0.000 0.864 65 T HN -0.020 8.219 8.240 0.114 0.069 0.481 66 C N -1.434 117.905 119.300 0.064 0.000 4.365 66 C HA -0.383 4.210 4.460 0.221 0.000 0.299 66 C C 0.057 174.823 174.990 -0.375 0.000 1.409 66 C CA 1.437 60.447 59.018 -0.013 0.000 2.007 66 C CB -2.043 25.645 27.740 -0.086 0.000 1.264 66 C HN -0.243 8.024 8.230 0.131 0.042 0.777 67 D N 0.263 120.253 120.400 -0.684 0.000 2.221 67 D HA -0.334 3.335 4.640 -1.619 0.000 0.204 67 D C 1.121 176.796 176.300 -1.042 0.000 0.982 67 D CA 3.045 56.388 54.000 -1.095 0.000 0.857 67 D CB 0.209 40.536 40.800 -0.789 0.000 0.934 67 D HN -0.149 7.870 8.370 -0.559 0.016 0.475 68 F N -4.667 115.096 119.950 -0.312 0.000 2.307 68 F HA -0.256 4.180 4.527 -0.151 0.000 0.301 68 F C 0.920 176.638 175.800 -0.138 0.000 1.076 68 F CA 1.484 59.381 58.000 -0.172 0.000 1.383 68 F CB -0.484 38.474 39.000 -0.069 0.000 1.055 68 F HN -0.263 7.064 8.300 -1.574 0.029 0.526 69 L N -5.460 115.710 121.223 -0.090 0.000 2.554 69 L HA -0.106 4.459 4.340 0.376 0.000 0.226 69 L C -0.373 176.597 176.870 0.167 0.000 1.137 69 L CA -0.000 54.862 54.840 0.037 0.000 0.863 69 L CB -0.804 40.985 42.059 -0.450 0.000 0.985 69 L HN -0.403 7.493 8.230 -0.293 0.159 0.451 70 H N -0.392 118.688 119.070 0.017 0.000 2.848 70 H HA -0.202 4.431 4.556 0.128 0.000 0.317 70 H C 0.511 175.804 175.328 -0.058 0.000 1.046 70 H CA -0.087 55.981 56.048 0.034 0.000 1.470 70 H CB 0.039 29.807 29.762 0.010 0.000 1.483 70 H HN -0.818 7.275 8.280 -0.226 0.051 0.548 71 G N 3.186 112.030 108.800 0.073 0.000 2.828 71 G HA2 0.407 4.310 3.960 -0.095 0.000 0.244 71 G HA3 0.407 4.351 3.960 -0.027 0.000 0.244 71 G C -0.563 174.330 174.900 -0.011 0.000 1.365 71 G CA -1.468 43.617 45.100 -0.026 0.000 1.041 71 G HN 0.368 8.732 8.290 0.124 0.000 0.560 72 P HA -0.014 4.394 4.420 -0.020 0.000 0.222 72 P C 0.039 177.328 177.300 -0.018 0.000 1.153 72 P CA 1.008 64.097 63.100 -0.020 0.000 0.798 72 P CB 0.229 31.917 31.700 -0.019 0.000 0.796 73 R N -2.898 117.593 120.500 -0.015 0.000 2.275 73 R HA 0.122 4.449 4.340 -0.022 0.000 0.199 73 R C 0.310 176.587 176.300 -0.039 0.000 0.989 73 R CA -0.411 55.676 56.100 -0.021 0.000 1.016 73 R CB -0.313 29.978 30.300 -0.014 0.000 0.918 73 R HN 0.268 8.512 8.270 -0.008 0.021 0.473 74 T N 2.697 117.225 114.554 -0.043 0.000 2.901 74 T HA -0.118 4.175 4.350 -0.094 0.000 0.301 74 T C -1.082 173.543 174.700 -0.125 0.000 1.012 74 T CA 0.773 62.819 62.100 -0.091 0.000 1.135 74 T CB 0.818 69.633 68.868 -0.088 0.000 0.936 74 T HN -0.776 7.291 8.240 -0.022 0.159 0.539 75 Q N 6.040 125.750 119.800 -0.150 0.000 2.337 75 Q HA 0.044 4.330 4.340 -0.090 0.000 0.255 75 Q C 0.505 176.418 176.000 -0.145 0.000 0.997 75 Q CA 0.316 56.046 55.803 -0.121 0.000 0.925 75 Q CB -0.036 28.642 28.738 -0.101 0.000 1.212 75 Q HN 0.197 8.370 8.270 -0.162 0.000 0.436 76 R N 6.188 126.623 120.500 -0.109 0.000 2.120 76 R HA -0.427 3.837 4.340 -0.126 0.000 0.234 76 R C 1.869 178.129 176.300 -0.066 0.000 1.123 76 R CA 3.186 59.231 56.100 -0.091 0.000 0.975 76 R CB -0.253 30.015 30.300 -0.053 0.000 0.866 76 R HN 0.705 8.924 8.270 -0.086 0.000 0.446 77 R N -2.422 118.044 120.500 -0.057 0.000 2.092 77 R HA -0.279 4.043 4.340 -0.031 0.000 0.231 77 R C 1.624 177.898 176.300 -0.043 0.000 1.119 77 R CA 2.883 58.959 56.100 -0.041 0.000 0.970 77 R CB -0.800 29.479 30.300 -0.035 0.000 0.864 77 R HN 0.380 8.599 8.270 -0.059 0.016 0.440 78 A N -1.261 121.521 122.820 -0.063 0.000 1.897 78 A HA -0.109 4.188 4.320 -0.040 0.000 0.215 78 A C 1.781 179.341 177.584 -0.040 0.000 1.181 78 A CA 2.686 54.688 52.037 -0.058 0.000 0.620 78 A CB -0.942 18.006 19.000 -0.088 0.000 0.821 78 A HN -0.548 7.468 8.150 -0.079 0.087 0.443 79 A N -2.197 120.575 122.820 -0.080 0.000 1.948 79 A HA -0.358 4.010 4.320 0.080 0.000 0.220 79 A C 1.489 179.097 177.584 0.040 0.000 1.177 79 A CA 2.845 54.875 52.037 -0.013 0.000 0.636 79 A CB -0.647 18.277 19.000 -0.126 0.000 0.815 79 A HN 0.079 8.143 8.150 -0.143 0.000 0.449 80 A N -2.136 120.687 122.820 0.004 0.000 1.873 80 A HA -0.269 4.060 4.320 0.015 0.000 0.215 80 A C 2.277 179.863 177.584 0.004 0.000 1.186 80 A CA 2.833 54.873 52.037 0.006 0.000 0.616 80 A CB -0.788 18.209 19.000 -0.006 0.000 0.823 80 A HN -0.373 7.662 8.150 -0.021 0.103 0.442 81 Q N -1.420 118.378 119.800 -0.003 0.000 2.135 81 Q HA -0.286 4.047 4.340 -0.011 0.000 0.204 81 Q C 2.886 178.883 176.000 -0.005 0.000 0.981 81 Q CA 2.186 57.984 55.803 -0.008 0.000 0.856 81 Q CB -0.692 28.038 28.738 -0.012 0.000 0.902 81 Q HN -0.318 7.946 8.270 -0.010 0.000 0.425 82 I N -0.705 119.878 120.570 0.021 0.000 2.226 82 I HA -0.602 3.574 4.170 0.010 0.000 0.245 82 I C 1.740 177.856 176.117 -0.002 0.000 1.100 82 I CA 4.066 65.387 61.300 0.034 0.000 1.374 82 I CB -0.480 37.595 38.000 0.125 0.000 1.057 82 I HN 0.298 8.527 8.210 0.031 0.000 0.413 83 A N -1.457 121.370 122.820 0.013 0.000 1.898 83 A HA -0.328 3.986 4.320 -0.011 0.000 0.216 83 A C 2.378 179.943 177.584 -0.031 0.000 1.181 83 A CA 2.554 54.588 52.037 -0.005 0.000 0.620 83 A CB -0.550 18.459 19.000 0.015 0.000 0.819 83 A HN -0.641 7.455 8.150 0.033 0.074 0.442 84 Q N -1.174 118.611 119.800 -0.025 0.000 2.230 84 Q HA -0.213 4.115 4.340 -0.019 0.000 0.202 84 Q C 2.653 178.619 176.000 -0.057 0.000 0.963 84 Q CA 2.614 58.400 55.803 -0.028 0.000 0.866 84 Q CB -0.206 28.523 28.738 -0.015 0.000 0.931 84 Q HN 0.253 8.515 8.270 -0.013 0.000 0.452 85 A N 0.099 122.866 122.820 -0.088 0.000 2.019 85 A HA -0.225 4.039 4.320 -0.093 0.000 0.219 85 A C 1.587 178.996 177.584 -0.293 0.000 1.164 85 A CA 2.890 54.842 52.037 -0.142 0.000 0.644 85 A CB -0.596 18.324 19.000 -0.134 0.000 0.805 85 A HN 0.233 8.259 8.150 -0.067 0.083 0.449 86 L N -5.282 115.729 121.223 -0.354 0.000 2.465 86 L HA -0.191 3.302 4.340 -1.411 0.000 0.224 86 L C 0.563 177.388 176.870 -0.075 0.000 1.145 86 L CA 0.875 55.392 54.840 -0.538 0.000 0.834 86 L CB -0.269 41.609 42.059 -0.302 0.000 0.944 86 L HN -0.848 7.220 8.230 -0.228 0.025 0.451 87 L N -6.439 114.774 121.223 -0.016 0.000 2.446 87 L HA -0.005 4.399 4.340 0.108 0.000 0.219 87 L C 0.947 177.869 176.870 0.087 0.000 1.116 87 L CA -0.167 54.710 54.840 0.063 0.000 0.844 87 L CB 0.289 42.367 42.059 0.031 0.000 0.970 87 L HN -0.665 7.345 8.230 -0.066 0.181 0.457 88 G N -1.680 107.159 108.800 0.066 0.000 2.448 88 G HA2 0.087 4.087 3.960 0.068 0.000 0.285 88 G HA3 0.087 4.074 3.960 0.046 0.000 0.285 88 G C -1.005 173.995 174.900 0.165 0.000 1.176 88 G CA -0.977 44.172 45.100 0.081 0.000 0.852 88 G HN -0.857 7.276 8.290 0.001 0.157 0.530 89 A N 1.034 123.927 122.820 0.121 0.000 2.275 89 A HA 0.096 4.511 4.320 0.159 0.000 0.212 89 A C -0.748 176.899 177.584 0.104 0.000 1.201 89 A CA 0.648 52.756 52.037 0.119 0.000 0.843 89 A CB -0.035 19.003 19.000 0.064 0.000 0.873 89 A HN 0.341 8.540 8.150 0.081 0.000 0.492 90 E N -1.696 118.559 120.200 0.091 0.000 2.299 90 E HA 0.174 4.558 4.350 0.058 0.000 0.265 90 E C -1.384 175.252 176.600 0.060 0.000 0.911 90 E CA -1.918 54.520 56.400 0.062 0.000 0.789 90 E CB 2.944 32.667 29.700 0.037 0.000 1.246 90 E HN -0.531 7.812 8.360 0.089 0.071 0.427 91 E N 1.406 121.632 120.200 0.043 0.000 2.413 91 E HA -0.055 4.495 4.350 0.041 -0.175 0.263 91 E C -0.281 176.325 176.600 0.011 0.000 1.015 91 E CA 0.668 57.086 56.400 0.030 0.000 0.916 91 E CB 0.636 30.348 29.700 0.020 0.000 0.947 91 E HN 0.158 8.539 8.360 0.036 0.000 0.440 92 R N 6.671 127.170 120.500 -0.002 0.000 2.515 92 R HA 0.284 4.621 4.340 -0.006 0.000 0.278 92 R C -2.302 173.990 176.300 -0.014 0.000 1.107 92 R CA -0.881 55.211 56.100 -0.012 0.000 0.945 92 R CB 3.012 33.295 30.300 -0.028 0.000 1.219 92 R HN 0.438 8.706 8.270 -0.003 0.000 0.434 93 K N 5.512 125.909 120.400 -0.006 0.000 2.164 93 K HA 0.840 5.361 4.320 0.002 -0.200 0.258 93 K C -1.124 175.475 176.600 -0.001 0.000 0.951 93 K CA -1.053 55.234 56.287 0.001 0.000 0.844 93 K CB 1.877 34.380 32.500 0.006 0.000 1.099 93 K HN 0.255 8.502 8.250 -0.004 0.000 0.435 94 V N 2.745 122.662 119.914 0.005 0.000 2.760 94 V HA 0.342 4.455 4.120 -0.011 0.000 0.309 94 V C -1.858 174.226 176.094 -0.016 0.000 1.077 94 V CA -1.537 60.760 62.300 -0.004 0.000 0.910 94 V CB 4.364 36.188 31.823 0.002 0.000 1.008 94 V HN 0.928 9.128 8.190 0.017 0.000 0.424 95 E N 7.672 127.848 120.200 -0.039 0.000 2.166 95 E HA 0.833 5.313 4.350 -0.066 -0.170 0.275 95 E C -1.638 174.889 176.600 -0.122 0.000 0.941 95 E CA -1.789 54.571 56.400 -0.066 0.000 0.784 95 E CB 2.532 32.208 29.700 -0.040 0.000 1.115 95 E HN 0.189 8.528 8.360 -0.035 0.000 0.399 96 I N 4.982 125.421 120.570 -0.218 0.000 2.828 96 I HA 0.317 4.519 4.170 -0.208 -0.157 0.295 96 I C -3.093 172.771 176.117 -0.421 0.000 1.459 96 I CA -0.848 60.266 61.300 -0.309 0.000 1.015 96 I CB 4.970 42.763 38.000 -0.345 0.000 1.345 96 I HN 0.759 8.827 8.210 -0.238 0.000 0.449 97 A N 5.650 128.304 122.820 -0.276 0.000 2.362 97 A HA 0.570 4.926 4.320 -0.259 -0.192 0.276 97 A C -1.252 176.273 177.584 -0.097 0.000 1.153 97 A CA -1.392 50.516 52.037 -0.215 0.000 0.813 97 A CB 0.965 19.906 19.000 -0.099 0.000 1.081 97 A HN 0.665 9.053 8.150 -0.200 -0.357 0.507 98 F N 3.455 123.210 119.950 -0.325 0.000 2.538 98 F HA 0.723 5.360 4.527 -0.076 -0.156 0.325 98 F C -0.445 175.099 175.800 -0.427 0.000 1.066 98 F CA -3.872 53.920 58.000 -0.347 0.000 0.946 98 F CB 3.839 42.534 39.000 -0.509 0.000 1.199 98 F HN 0.558 8.589 8.300 -0.449 0.000 0.473 99 Y N 0.506 120.714 120.300 -0.153 0.000 2.354 99 Y HA 0.546 5.134 4.550 -0.157 -0.132 0.322 99 Y C -1.595 174.218 175.900 -0.144 0.000 1.253 99 Y CA -2.591 55.419 58.100 -0.149 0.000 1.272 99 Y CB 2.320 40.743 38.460 -0.062 0.000 1.255 99 Y HN 0.013 8.523 8.280 0.382 0.000 0.500 100 R N 1.742 121.984 120.500 -0.430 0.000 2.598 100 R HA 0.343 4.473 4.340 -0.577 -0.136 0.279 100 R C 1.344 177.232 176.300 -0.686 0.000 0.984 100 R CA -2.022 53.785 56.100 -0.489 0.000 0.999 100 R CB 3.057 33.313 30.300 -0.073 0.000 1.114 100 R HN 0.643 8.831 8.270 -0.136 0.000 0.493 101 K N 4.298 124.347 120.400 -0.584 0.000 2.280 101 K HA -0.295 3.802 4.320 -0.373 0.000 0.202 101 K C 0.684 177.213 176.600 -0.118 0.000 1.047 101 K CA 2.668 58.749 56.287 -0.343 0.000 0.942 101 K CB -0.171 32.186 32.500 -0.238 0.000 0.739 101 K HN 0.507 8.430 8.250 -0.546 0.000 0.457 102 D N -5.435 114.901 120.400 -0.107 0.000 2.348 102 D HA -0.114 4.511 4.640 -0.025 0.000 0.216 102 D C 0.930 177.239 176.300 0.014 0.000 0.970 102 D CA 0.000 53.978 54.000 -0.036 0.000 0.889 102 D CB -0.462 40.312 40.800 -0.043 0.000 0.912 102 D HN -0.484 7.753 8.370 -0.156 0.038 0.524 103 G N -1.505 107.323 108.800 0.047 0.000 2.179 103 G HA2 -0.352 3.744 3.960 0.226 0.000 0.220 103 G HA3 -0.352 3.663 3.960 0.092 0.000 0.220 103 G C -0.005 174.958 174.900 0.106 0.000 0.990 103 G CA -0.294 44.878 45.100 0.119 0.000 0.646 103 G HN -0.239 7.874 8.290 -0.010 0.170 0.517 104 S N 1.388 117.131 115.700 0.072 0.000 2.632 104 S HA 0.184 4.704 4.470 0.084 0.000 0.267 104 S C -1.227 173.446 174.600 0.122 0.000 1.276 104 S CA 1.380 59.634 58.200 0.090 0.000 0.998 104 S CB 1.716 64.965 63.200 0.083 0.000 0.953 104 S HN -0.121 8.576 8.310 0.034 -0.367 0.547 105 C N -1.502 117.877 119.300 0.132 0.000 2.848 105 C HA 0.956 5.558 4.460 -0.008 -0.147 0.317 105 C C -1.067 174.043 174.990 0.200 0.000 1.260 105 C CA -1.407 57.662 59.018 0.084 0.000 1.656 105 C CB 4.153 31.922 27.740 0.050 0.000 2.174 105 C HN 0.142 8.446 8.230 0.124 0.000 0.479 106 F N -3.874 116.110 119.950 0.057 0.000 2.708 106 F HA 0.363 5.061 4.527 0.016 -0.162 0.309 106 F C -2.682 173.121 175.800 0.004 0.000 1.120 106 F CA -1.183 56.833 58.000 0.027 0.000 0.978 106 F CB 1.897 40.909 39.000 0.020 0.000 1.283 106 F HN 0.677 8.772 8.300 -0.342 0.000 0.439 107 L N 0.218 121.538 121.223 0.162 0.000 2.433 107 L HA 0.141 4.593 4.340 -0.092 -0.167 0.275 107 L C -0.428 176.556 176.870 0.189 0.000 1.128 107 L CA -0.527 54.345 54.840 0.054 0.000 0.875 107 L CB -1.286 40.791 42.059 0.032 0.000 1.171 107 L HN 0.822 9.074 8.230 0.206 0.102 0.463 108 C N 5.973 125.283 119.300 0.017 0.000 2.341 108 C HA 0.509 5.327 4.460 0.306 -0.174 0.338 108 C C -1.795 173.191 174.990 -0.007 0.000 1.257 108 C CA -2.023 57.054 59.018 0.099 0.000 1.883 108 C CB 2.472 30.186 27.740 -0.044 0.000 2.334 108 C HN 1.064 9.030 8.230 -0.262 0.106 0.524 109 L N 8.441 129.722 121.223 0.096 0.000 2.260 109 L HA 0.330 4.825 4.340 0.027 -0.138 0.289 109 L C -1.900 175.064 176.870 0.157 0.000 1.057 109 L CA -0.645 54.242 54.840 0.079 0.000 0.811 109 L CB 1.647 43.749 42.059 0.072 0.000 1.184 109 L HN 0.958 9.173 8.230 0.161 0.111 0.429 110 V N 8.331 128.325 119.914 0.135 0.000 2.370 110 V HA 0.523 4.965 4.120 0.199 -0.202 0.279 110 V C -1.571 174.550 176.094 0.046 0.000 1.029 110 V CA -1.716 60.684 62.300 0.167 0.000 0.870 110 V CB 0.545 32.533 31.823 0.275 0.000 0.984 110 V HN 1.105 9.335 8.190 0.067 0.000 0.451 111 D N 8.493 128.883 120.400 -0.017 0.000 2.440 111 D HA 0.421 5.232 4.640 -0.011 -0.178 0.239 111 D C -1.606 174.662 176.300 -0.054 0.000 1.084 111 D CA -1.686 52.300 54.000 -0.025 0.000 0.843 111 D CB 2.527 43.322 40.800 -0.010 0.000 1.097 111 D HN 0.469 8.796 8.370 -0.071 0.000 0.531 112 V N 7.512 127.399 119.914 -0.046 0.000 2.461 112 V HA 0.541 4.829 4.120 -0.035 -0.190 0.275 112 V C -2.183 173.921 176.094 0.017 0.000 1.047 112 V CA -1.442 60.834 62.300 -0.041 0.000 0.955 112 V CB 1.968 33.706 31.823 -0.141 0.000 0.988 112 V HN 0.914 9.081 8.190 -0.038 0.000 0.471 113 V N 9.846 129.796 119.914 0.060 0.000 2.334 113 V HA 0.449 4.603 4.120 0.057 0.000 0.281 113 V C -2.628 173.559 176.094 0.155 0.000 1.016 113 V CA -4.032 58.310 62.300 0.070 0.000 0.832 113 V CB 1.340 33.169 31.823 0.010 0.000 0.999 113 V HN 1.292 9.404 8.190 0.060 0.114 0.439 114 P HA 0.175 4.775 4.420 0.301 0.000 0.281 114 P C -1.189 176.125 177.300 0.024 0.000 1.252 114 P CA -1.105 62.106 63.100 0.184 0.000 0.778 114 P CB 0.396 32.215 31.700 0.200 0.000 0.895 115 V N 6.333 126.210 119.914 -0.062 0.000 2.350 115 V HA 0.113 4.202 4.120 -0.051 0.000 0.276 115 V C -1.054 174.972 176.094 -0.113 0.000 1.028 115 V CA -1.078 61.174 62.300 -0.079 0.000 0.860 115 V CB 1.056 32.831 31.823 -0.079 0.000 0.990 115 V HN 0.973 9.085 8.190 -0.131 0.000 0.453 116 K N 6.838 127.191 120.400 -0.078 0.000 2.118 116 K HA 0.263 4.703 4.320 -0.096 -0.178 0.264 116 K C -0.405 176.154 176.600 -0.068 0.000 1.000 116 K CA -0.535 55.707 56.287 -0.075 0.000 0.929 116 K CB 1.392 33.863 32.500 -0.050 0.000 1.021 116 K HN 0.228 8.445 8.250 -0.056 0.000 0.463 117 N N 2.252 120.912 118.700 -0.066 0.000 2.495 117 N HA 0.113 4.819 4.740 -0.056 0.000 0.294 117 N C 1.520 177.004 175.510 -0.043 0.000 1.276 117 N CA -0.508 52.509 53.050 -0.056 0.000 0.973 117 N CB 1.266 39.718 38.487 -0.059 0.000 1.143 117 N HN 0.447 8.786 8.380 -0.069 0.000 0.589 118 E N -2.853 117.325 120.200 -0.038 0.000 2.265 118 E HA -0.223 4.110 4.350 -0.028 0.000 0.196 118 E C -0.186 176.399 176.600 -0.026 0.000 0.996 118 E CA 2.140 58.522 56.400 -0.030 0.000 0.832 118 E CB -0.671 29.012 29.700 -0.027 0.000 0.756 118 E HN 0.437 8.773 8.360 -0.040 0.000 0.491 119 D N -1.733 118.649 120.400 -0.029 0.000 2.349 119 D HA 0.011 4.638 4.640 -0.021 0.000 0.214 119 D C 0.588 176.873 176.300 -0.025 0.000 1.063 119 D CA 0.003 53.988 54.000 -0.025 0.000 0.847 119 D CB 0.319 41.104 40.800 -0.025 0.000 0.933 119 D HN -0.435 8.220 8.370 -0.034 -0.305 0.513 120 G N -0.556 108.227 108.800 -0.028 0.000 2.147 120 G HA2 -0.375 3.568 3.960 -0.028 0.000 0.244 120 G HA3 -0.375 3.573 3.960 -0.021 0.000 0.244 120 G C -1.595 173.287 174.900 -0.029 0.000 1.005 120 G CA 0.088 45.172 45.100 -0.026 0.000 0.713 120 G HN -0.380 7.713 8.290 -0.031 0.178 0.515 121 A N -1.871 120.925 122.820 -0.039 0.000 2.325 121 A HA 0.401 4.699 4.320 -0.037 0.000 0.333 121 A C -1.465 176.074 177.584 -0.075 0.000 1.155 121 A CA -1.501 50.508 52.037 -0.047 0.000 0.814 121 A CB 1.955 20.930 19.000 -0.043 0.000 1.206 121 A HN -0.547 7.577 8.150 -0.042 0.000 0.482 122 V N 3.608 123.464 119.914 -0.096 0.000 2.455 122 V HA 0.146 4.328 4.120 -0.165 -0.162 0.273 122 V C -0.772 175.175 176.094 -0.245 0.000 1.045 122 V CA 0.659 62.852 62.300 -0.179 0.000 0.976 122 V CB 0.798 32.504 31.823 -0.195 0.000 0.993 122 V HN 0.213 8.360 8.190 -0.071 0.000 0.475 123 I N 2.436 122.853 120.570 -0.256 0.000 4.471 123 I HA 0.338 4.381 4.170 -0.211 0.000 0.326 123 I C -1.341 174.617 176.117 -0.265 0.000 1.300 123 I CA -0.862 60.305 61.300 -0.222 0.000 1.237 123 I CB 1.744 39.663 38.000 -0.135 0.000 1.195 123 I HN 0.445 8.518 8.210 -0.229 0.000 0.427 124 M N 0.009 119.424 119.600 -0.309 0.000 2.591 124 M HA 0.508 5.067 4.480 -0.233 -0.219 0.306 124 M C -2.151 173.919 176.300 -0.384 0.000 1.190 124 M CA -0.402 54.738 55.300 -0.267 0.000 0.889 124 M CB 5.283 37.816 32.600 -0.112 0.000 1.728 124 M HN -0.715 7.402 8.290 -0.288 0.000 0.458 125 F N -0.146 119.808 119.950 0.006 0.000 2.469 125 F HA 0.510 5.165 4.527 -0.005 -0.131 0.332 125 F C -0.740 175.062 175.800 0.004 0.000 1.103 125 F CA -1.840 56.162 58.000 0.003 0.000 0.979 125 F CB 2.378 41.387 39.000 0.014 0.000 1.137 125 F HN 0.852 9.170 8.300 0.030 0.000 0.463 126 I N 2.183 122.863 120.570 0.183 0.000 2.321 126 I HA 0.474 4.914 4.170 0.110 -0.204 0.291 126 I C -1.207 174.942 176.117 0.053 0.000 0.998 126 I CA -0.754 60.602 61.300 0.094 0.000 1.227 126 I CB 1.227 39.235 38.000 0.012 0.000 1.368 126 I HN 0.907 9.237 8.210 0.200 0.000 0.466 127 L N 8.550 129.771 121.223 -0.004 0.000 2.272 127 L HA 0.451 4.891 4.340 -0.137 -0.182 0.289 127 L C -1.273 175.372 176.870 -0.374 0.000 1.032 127 L CA -1.069 53.664 54.840 -0.178 0.000 0.810 127 L CB 0.875 42.829 42.059 -0.176 0.000 1.205 127 L HN 0.884 9.135 8.230 0.034 0.000 0.422 128 N N 2.975 121.470 118.700 -0.341 0.000 2.466 128 N HA 0.540 5.329 4.740 -0.155 -0.142 0.294 128 N C -1.027 174.220 175.510 -0.439 0.000 1.129 128 N CA -0.972 51.922 53.050 -0.262 0.000 0.931 128 N CB 2.604 41.087 38.487 -0.006 0.000 1.193 128 N HN 0.717 8.848 8.380 -0.229 0.113 0.500 129 F N -0.099 120.005 119.950 0.257 0.000 2.520 129 F HA 0.653 5.517 4.527 0.251 -0.186 0.322 129 F C -1.068 174.846 175.800 0.189 0.000 1.103 129 F CA -1.622 56.533 58.000 0.258 0.000 0.926 129 F CB 3.155 42.360 39.000 0.343 0.000 1.154 129 F HN 0.653 8.941 8.300 0.163 0.110 0.453 130 E N 0.632 121.030 120.200 0.329 0.000 2.290 130 E HA 0.323 4.766 4.350 0.156 0.000 0.274 130 E C -1.585 175.109 176.600 0.157 0.000 0.889 130 E CA -1.414 55.098 56.400 0.186 0.000 0.760 130 E CB 4.407 34.184 29.700 0.128 0.000 1.206 130 E HN 0.196 8.772 8.360 0.361 0.000 0.419 131 V N 6.132 126.079 119.914 0.055 0.000 2.439 131 V HA -0.069 4.279 4.120 0.150 -0.139 0.271 131 V C -0.160 175.963 176.094 0.047 0.000 1.040 131 V CA 1.325 63.638 62.300 0.021 0.000 1.002 131 V CB -0.406 31.297 31.823 -0.200 0.000 1.000 131 V HN 0.636 8.833 8.190 0.013 0.000 0.477 132 V N 10.580 130.544 119.914 0.084 0.000 3.307 132 V HA 0.066 4.210 4.120 0.040 0.000 0.253 132 V C -1.112 175.010 176.094 0.047 0.000 1.149 132 V CA 0.467 62.799 62.300 0.054 0.000 1.112 132 V CB 1.552 33.402 31.823 0.046 0.000 0.777 132 V HN 0.753 8.922 8.190 0.134 0.101 0.464 133 M N -0.685 118.957 119.600 0.071 0.000 2.310 133 M HA 0.201 4.706 4.480 0.043 0.000 0.242 133 M C -2.836 173.526 176.300 0.103 0.000 1.000 133 M CA 0.008 55.346 55.300 0.063 0.000 0.970 133 M CB 2.401 35.027 32.600 0.044 0.000 2.191 133 M HN -0.553 7.803 8.290 0.111 0.000 0.470 134 E N 6.996 127.246 120.200 0.083 0.000 2.290 134 E HA -0.015 4.463 4.350 0.214 0.000 0.277 134 E C -1.020 175.638 176.600 0.097 0.000 1.035 134 E CA 0.103 56.571 56.400 0.114 0.000 0.873 134 E CB 0.942 30.671 29.700 0.048 0.000 1.029 134 E HN 0.458 8.846 8.360 0.047 0.000 0.419 135 K N 0.000 120.473 120.400 0.122 0.000 2.780 135 K HA 0.000 4.355 4.320 0.058 0.000 0.191 135 K CA 0.000 56.335 56.287 0.079 0.000 0.838 135 K CB 0.000 32.537 32.500 0.061 0.000 1.064 135 K HN 0.000 8.363 8.250 0.188 0.000 0.543