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 2ew9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPQKCFLQI KGMTCASCVS NIERNLQKEA GVLSVLVALM AGKAEIKYDP DATA SEQUENCE EVIQPLEIAQ FIQDLGFEAA VMEDYAGSDG NIELTITGMT CASCVHNIES DATA SEQUENCE KLTRTNGITY ASVALATSKA LVKFDPEIIG PRDIIKIIEE IGFHASLAQ 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 4.455 4.480 -0.041 0.000 0.227 1 M C 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 A N 3.106 125.880 122.820 -0.076 0.000 2.690 2 A HA 0.530 4.800 4.320 -0.083 0.000 0.342 2 A C -2.471 175.039 177.584 -0.124 0.000 1.410 2 A CA -2.337 49.641 52.037 -0.097 0.000 0.958 2 A CB -0.490 18.443 19.000 -0.113 0.000 1.153 2 A HN 0.338 8.440 8.150 -0.080 0.000 0.497 3 P HA 0.108 4.460 4.420 -0.115 0.000 0.282 3 P C -1.272 175.943 177.300 -0.143 0.000 1.274 3 P CA -0.797 62.240 63.100 -0.105 0.000 0.770 3 P CB 0.529 32.196 31.700 -0.055 0.000 0.867 4 Q N 2.964 122.623 119.800 -0.235 0.000 2.312 4 Q HA 0.506 4.731 4.340 -0.192 0.000 0.263 4 Q C -0.697 175.252 176.000 -0.085 0.000 0.995 4 Q CA -2.757 52.880 55.803 -0.276 0.000 0.853 4 Q CB 2.744 31.121 28.738 -0.601 0.000 1.300 4 Q HN 0.475 8.580 8.270 -0.275 0.000 0.448 5 K N 1.311 121.726 120.400 0.025 0.000 2.143 5 K HA 0.428 5.059 4.320 0.213 -0.184 0.272 5 K C -0.616 176.155 176.600 0.286 0.000 1.001 5 K CA -0.932 55.462 56.287 0.179 0.000 0.915 5 K CB 1.276 33.882 32.500 0.177 0.000 1.047 5 K HN 0.067 8.296 8.250 -0.035 0.000 0.458 6 C N 1.578 121.096 119.300 0.363 0.000 2.379 6 C HA 0.215 4.845 4.460 0.284 0.000 0.323 6 C C -2.174 173.044 174.990 0.380 0.000 1.262 6 C CA -1.171 58.029 59.018 0.303 0.000 1.581 6 C CB 2.480 30.254 27.740 0.057 0.000 2.221 6 C HN 0.590 9.010 8.230 0.318 0.000 0.497 7 F N 7.350 127.329 119.950 0.049 0.000 2.308 7 F HA 0.230 4.778 4.527 0.035 0.000 0.370 7 F C -1.450 174.375 175.800 0.041 0.000 1.100 7 F CA -1.581 56.445 58.000 0.043 0.000 1.108 7 F CB -0.272 38.759 39.000 0.051 0.000 1.293 7 F HN -0.223 8.326 8.300 0.415 0.000 0.478 8 L N -0.305 120.957 121.223 0.066 0.000 2.277 8 L HA 0.575 5.048 4.340 0.078 -0.087 0.254 8 L C -2.063 174.805 176.870 -0.004 0.000 1.044 8 L CA -1.908 52.960 54.840 0.046 0.000 0.842 8 L CB 3.154 45.238 42.059 0.042 0.000 1.422 8 L HN 0.746 8.966 8.230 -0.016 0.000 0.422 9 Q N -4.143 115.662 119.800 0.008 0.000 2.387 9 Q HA 0.358 4.685 4.340 -0.022 0.000 0.273 9 Q C -1.267 174.736 176.000 0.006 0.000 1.089 9 Q CA -2.052 53.747 55.803 -0.007 0.000 0.824 9 Q CB 2.745 31.476 28.738 -0.011 0.000 1.367 9 Q HN 0.674 8.849 8.270 0.024 0.109 0.443 10 I N 0.923 121.492 120.570 -0.001 0.000 2.488 10 I HA 0.543 4.897 4.170 0.043 -0.159 0.299 10 I C 0.110 176.180 176.117 -0.078 0.000 0.984 10 I CA -2.498 58.804 61.300 0.003 0.000 1.250 10 I CB 0.845 38.875 38.000 0.050 0.000 1.389 10 I HN 0.330 8.532 8.210 -0.014 0.000 0.488 11 K N 2.366 122.695 120.400 -0.118 0.000 2.397 11 K HA 0.284 4.486 4.320 -0.197 0.000 0.253 11 K C -0.735 175.641 176.600 -0.374 0.000 0.932 11 K CA -1.262 54.911 56.287 -0.189 0.000 0.795 11 K CB 3.143 35.582 32.500 -0.102 0.000 1.159 11 K HN 0.613 8.716 8.250 -0.074 0.102 0.424 12 G N 1.622 110.115 108.800 -0.513 0.000 1.672 12 G HA2 -0.182 3.500 3.960 -0.464 0.000 0.110 12 G HA3 -0.182 2.884 3.960 -1.490 0.000 0.110 12 G C -1.557 172.860 174.900 -0.804 0.000 1.946 12 G CA 0.183 44.780 45.100 -0.838 0.000 1.302 12 G HN 0.179 8.247 8.290 -0.370 0.000 0.416 13 M N 0.017 118.851 119.600 -1.276 0.000 3.616 13 M HA -0.294 4.148 4.480 -0.063 0.000 0.163 13 M C -0.437 175.811 176.300 -0.088 0.000 1.444 13 M CA -0.102 54.974 55.300 -0.374 0.000 0.961 13 M CB -0.924 31.559 32.600 -0.196 0.000 1.306 13 M HN 0.127 6.671 8.290 -2.910 0.000 0.505 14 T N -1.596 113.042 114.554 0.141 0.000 2.737 14 T HA -0.254 4.137 4.350 0.069 0.000 0.269 14 T C 1.147 175.894 174.700 0.078 0.000 1.040 14 T CA 2.749 64.927 62.100 0.131 0.000 1.142 14 T CB 0.214 69.208 68.868 0.210 0.000 0.861 14 T HN 0.446 8.955 8.240 0.448 0.000 0.456 15 C N -3.741 115.616 119.300 0.094 0.000 5.903 15 C HA -0.220 4.266 4.460 0.044 0.000 0.323 15 C C -0.548 174.477 174.990 0.059 0.000 2.388 15 C CA 1.243 60.293 59.018 0.054 0.000 2.157 15 C CB -0.883 26.873 27.740 0.028 0.000 3.198 15 C HN -0.350 7.970 8.230 0.157 0.004 0.295 16 A N 0.614 123.464 122.820 0.049 0.000 1.898 16 A HA -0.054 4.283 4.320 0.029 0.000 0.216 16 A C 0.829 178.435 177.584 0.037 0.000 1.181 16 A CA 2.448 54.506 52.037 0.036 0.000 0.620 16 A CB -0.211 18.806 19.000 0.028 0.000 0.819 16 A HN 0.283 8.461 8.150 0.047 0.000 0.442 17 S N -5.922 109.805 115.700 0.045 0.000 2.760 17 S HA 0.244 4.731 4.470 0.029 0.000 0.263 17 S C 0.396 175.012 174.600 0.027 0.000 1.007 17 S CA -0.019 58.200 58.200 0.031 0.000 1.358 17 S CB 0.600 63.810 63.200 0.017 0.000 1.228 17 S HN -0.165 8.178 8.310 0.056 0.000 0.684 18 C N 2.520 121.855 119.300 0.057 0.000 2.466 18 C HA -0.204 4.224 4.460 -0.053 0.000 0.278 18 C C 0.961 175.915 174.990 -0.060 0.000 1.288 18 C CA 3.920 62.935 59.018 -0.005 0.000 1.722 18 C CB -0.280 27.495 27.740 0.057 0.000 2.017 18 C HN 0.120 8.410 8.230 0.100 0.000 0.488 19 V N -0.506 119.465 119.914 0.096 0.000 2.282 19 V HA -0.553 3.624 4.120 0.094 0.000 0.249 19 V C 1.655 177.760 176.094 0.018 0.000 1.057 19 V CA 4.960 67.319 62.300 0.098 0.000 1.032 19 V CB -0.198 31.721 31.823 0.160 0.000 0.645 19 V HN 0.236 8.535 8.190 0.181 0.000 0.447 20 S N -0.408 115.303 115.700 0.018 0.000 2.368 20 S HA -0.371 4.300 4.470 0.005 -0.197 0.225 20 S C 2.451 177.042 174.600 -0.014 0.000 1.030 20 S CA 3.526 61.728 58.200 0.003 0.000 0.999 20 S CB -0.567 62.638 63.200 0.009 0.000 0.844 20 S HN 0.036 8.294 8.310 0.036 0.074 0.459 21 N N 2.286 120.969 118.700 -0.029 0.000 2.058 21 N HA -0.266 4.459 4.740 -0.024 0.000 0.191 21 N C 1.982 177.463 175.510 -0.048 0.000 1.037 21 N CA 2.943 55.969 53.050 -0.039 0.000 0.848 21 N CB 0.012 38.466 38.487 -0.054 0.000 1.021 21 N HN -0.153 8.131 8.380 -0.029 0.079 0.422 22 I N 0.934 121.452 120.570 -0.086 0.000 2.113 22 I HA -0.707 3.424 4.170 -0.066 0.000 0.242 22 I C 1.574 177.665 176.117 -0.044 0.000 1.064 22 I CA 4.738 65.988 61.300 -0.084 0.000 1.320 22 I CB -0.215 37.694 38.000 -0.153 0.000 1.028 22 I HN 0.347 8.379 8.210 -0.117 0.108 0.406 23 E N -1.822 118.358 120.200 -0.032 0.000 2.086 23 E HA -0.473 3.858 4.350 -0.032 0.000 0.200 23 E C 2.634 179.212 176.600 -0.036 0.000 1.012 23 E CA 3.677 60.060 56.400 -0.028 0.000 0.812 23 E CB -0.627 29.064 29.700 -0.015 0.000 0.743 23 E HN 0.286 8.630 8.360 -0.026 0.000 0.453 24 R N -1.794 118.690 120.500 -0.027 0.000 2.075 24 R HA -0.290 4.035 4.340 -0.025 0.000 0.232 24 R C 2.641 178.924 176.300 -0.028 0.000 1.126 24 R CA 2.902 58.988 56.100 -0.023 0.000 0.963 24 R CB -0.246 30.047 30.300 -0.013 0.000 0.858 24 R HN -0.454 7.711 8.270 -0.024 0.091 0.435 25 N N -0.043 118.647 118.700 -0.017 0.000 2.043 25 N HA -0.294 4.472 4.740 0.042 0.000 0.193 25 N C 2.486 177.910 175.510 -0.144 0.000 1.037 25 N CA 3.404 56.459 53.050 0.007 0.000 0.851 25 N CB 0.156 38.716 38.487 0.121 0.000 1.027 25 N HN -0.057 8.230 8.380 -0.016 0.084 0.422 26 L N 0.264 121.380 121.223 -0.179 0.000 2.042 26 L HA -0.357 3.692 4.340 -0.484 0.000 0.210 26 L C 2.420 179.175 176.870 -0.193 0.000 1.076 26 L CA 3.427 58.107 54.840 -0.267 0.000 0.749 26 L CB -0.077 41.882 42.059 -0.168 0.000 0.893 26 L HN 0.486 8.653 8.230 -0.104 0.000 0.432 27 Q N -1.765 117.968 119.800 -0.111 0.000 2.376 27 Q HA -0.276 4.023 4.340 -0.068 0.000 0.211 27 Q C 1.235 177.187 176.000 -0.079 0.000 0.986 27 Q CA 2.680 58.437 55.803 -0.076 0.000 0.886 27 Q CB 0.098 28.809 28.738 -0.045 0.000 0.927 27 Q HN -0.064 8.153 8.270 -0.089 0.000 0.457 28 K N -4.675 115.664 120.400 -0.100 0.000 2.374 28 K HA 0.112 4.401 4.320 -0.052 0.000 0.202 28 K C 0.060 176.583 176.600 -0.130 0.000 1.040 28 K CA -0.320 55.922 56.287 -0.075 0.000 1.085 28 K CB 0.345 32.832 32.500 -0.022 0.000 0.873 28 K HN -0.175 7.808 8.250 -0.126 0.191 0.539 29 E N 0.326 120.347 120.200 -0.299 0.000 2.001 29 E HA -0.253 3.786 4.350 -0.518 0.000 0.195 29 E C -0.392 176.107 176.600 -0.168 0.000 1.002 29 E CA 2.338 58.468 56.400 -0.450 0.000 0.819 29 E CB 0.850 30.099 29.700 -0.751 0.000 0.769 29 E HN -0.179 7.836 8.360 -0.320 0.153 0.454 30 A N -3.856 118.890 122.820 -0.124 0.000 2.434 30 A HA 0.120 4.422 4.320 -0.030 0.000 0.143 30 A C -0.760 176.805 177.584 -0.032 0.000 1.465 30 A CA 0.231 52.239 52.037 -0.048 0.000 2.728 30 A CB -0.189 18.799 19.000 -0.020 0.000 3.027 30 A HN -0.419 7.641 8.150 -0.151 0.000 1.274 31 G N -0.994 107.802 108.800 -0.006 0.000 2.679 31 G HA2 -0.097 3.860 3.960 -0.005 0.000 0.212 31 G HA3 -0.097 3.874 3.960 0.018 0.000 0.212 31 G C -0.486 174.423 174.900 0.014 0.000 1.137 31 G CA 0.293 45.396 45.100 0.006 0.000 0.787 31 G HN 0.188 8.481 8.290 0.006 0.000 0.534 32 V N 0.862 120.782 119.914 0.010 0.000 2.470 32 V HA -0.100 4.246 4.120 0.057 -0.193 0.276 32 V C -1.231 174.853 176.094 -0.016 0.000 1.040 32 V CA -0.216 62.094 62.300 0.016 0.000 1.008 32 V CB 0.316 32.138 31.823 -0.001 0.000 0.990 32 V HN -0.759 7.351 8.190 -0.019 0.069 0.477 33 L N 4.079 125.301 121.223 -0.003 0.000 2.804 33 L HA 0.548 4.875 4.340 -0.023 0.000 0.294 33 L C -1.351 175.517 176.870 -0.003 0.000 1.355 33 L CA -0.719 54.114 54.840 -0.012 0.000 0.749 33 L CB -0.227 41.823 42.059 -0.014 0.000 1.103 33 L HN 0.072 8.311 8.230 0.015 0.000 0.542 34 S N -0.762 114.940 115.700 0.003 0.000 2.563 34 S HA 0.294 4.763 4.470 -0.001 0.000 0.279 34 S C -1.678 172.925 174.600 0.005 0.000 1.155 34 S CA -0.201 58.002 58.200 0.006 0.000 0.928 34 S CB 2.311 65.521 63.200 0.017 0.000 1.107 34 S HN -0.362 7.950 8.310 0.003 0.000 0.462 35 V N 2.931 122.843 119.914 -0.003 0.000 2.495 35 V HA 0.305 4.420 4.120 -0.008 0.000 0.298 35 V C -1.811 174.278 176.094 -0.010 0.000 1.031 35 V CA -1.152 61.142 62.300 -0.009 0.000 0.871 35 V CB 2.155 33.968 31.823 -0.016 0.000 0.988 35 V HN 0.080 8.267 8.190 -0.004 0.000 0.432 36 L N 6.145 127.357 121.223 -0.019 0.000 2.502 36 L HA 0.375 4.702 4.340 -0.023 0.000 0.249 36 L C -1.877 174.961 176.870 -0.052 0.000 1.446 36 L CA -0.794 54.027 54.840 -0.032 0.000 0.887 36 L CB 1.964 44.005 42.059 -0.030 0.000 1.126 36 L HN 0.967 9.184 8.230 -0.021 0.000 0.509 37 V N 4.275 124.169 119.914 -0.034 0.000 2.407 37 V HA 0.437 4.712 4.120 -0.051 -0.185 0.278 37 V C -0.664 175.412 176.094 -0.030 0.000 1.037 37 V CA -1.115 61.166 62.300 -0.032 0.000 0.900 37 V CB 1.155 32.976 31.823 -0.003 0.000 0.983 37 V HN -0.410 7.900 8.190 -0.021 -0.132 0.459 38 A N 8.651 131.446 122.820 -0.043 0.000 2.582 38 A HA 0.418 4.724 4.320 -0.023 0.000 0.336 38 A C -0.402 177.169 177.584 -0.022 0.000 1.445 38 A CA -1.665 50.353 52.037 -0.032 0.000 0.997 38 A CB -0.433 18.541 19.000 -0.044 0.000 1.148 38 A HN 0.809 8.925 8.150 -0.057 0.000 0.514 39 L N 4.690 125.909 121.223 -0.007 0.000 2.187 39 L HA -0.344 3.998 4.340 0.004 0.000 0.213 39 L C 1.028 177.894 176.870 -0.008 0.000 1.100 39 L CA 2.419 57.260 54.840 0.002 0.000 0.765 39 L CB 0.206 42.275 42.059 0.016 0.000 0.904 39 L HN 0.479 8.707 8.230 -0.003 0.000 0.437 40 M N -2.186 117.408 119.600 -0.010 0.000 2.084 40 M HA -0.334 4.140 4.480 -0.009 0.000 0.259 40 M C 0.981 177.271 176.300 -0.017 0.000 1.072 40 M CA 2.552 57.845 55.300 -0.012 0.000 1.107 40 M CB -0.401 32.192 32.600 -0.011 0.000 1.299 40 M HN -0.633 7.608 8.290 -0.010 0.043 0.413 41 A N -3.293 119.514 122.820 -0.021 0.000 2.016 41 A HA 0.002 4.311 4.320 -0.019 0.000 0.217 41 A C 0.536 178.103 177.584 -0.029 0.000 1.162 41 A CA 0.345 52.368 52.037 -0.024 0.000 0.662 41 A CB 0.346 19.329 19.000 -0.028 0.000 0.812 41 A HN -0.456 7.680 8.150 -0.023 0.000 0.450 42 G N -0.822 107.959 108.800 -0.032 0.000 2.545 42 G HA2 -0.316 3.642 3.960 -0.030 0.000 0.279 42 G HA3 -0.316 3.622 3.960 -0.037 0.000 0.279 42 G C -1.722 173.153 174.900 -0.042 0.000 1.131 42 G CA -0.242 44.837 45.100 -0.035 0.000 1.100 42 G HN 0.145 8.291 8.290 -0.029 0.127 0.525 43 K N -3.088 117.279 120.400 -0.054 0.000 2.464 43 K HA 0.427 4.707 4.320 -0.068 0.000 0.253 43 K C -2.440 174.111 176.600 -0.082 0.000 0.933 43 K CA -2.060 54.177 56.287 -0.083 0.000 0.801 43 K CB 3.013 35.433 32.500 -0.134 0.000 1.271 43 K HN -0.745 7.476 8.250 -0.050 0.000 0.430 44 A N 2.935 125.707 122.820 -0.080 0.000 2.316 44 A HA 0.428 4.710 4.320 -0.063 0.000 0.324 44 A C -1.815 175.697 177.584 -0.120 0.000 1.375 44 A CA -1.267 50.729 52.037 -0.069 0.000 0.882 44 A CB 1.170 20.162 19.000 -0.013 0.000 1.152 44 A HN 1.025 9.014 8.150 -0.077 0.115 0.512 45 E N 6.088 126.182 120.200 -0.177 0.000 2.197 45 E HA 0.953 5.405 4.350 -0.167 -0.202 0.281 45 E C -0.560 176.017 176.600 -0.040 0.000 0.995 45 E CA -1.230 55.058 56.400 -0.186 0.000 0.808 45 E CB 2.075 31.559 29.700 -0.359 0.000 1.093 45 E HN 0.331 8.498 8.360 -0.153 0.101 0.394 46 I N -3.316 117.278 120.570 0.039 0.000 3.279 46 I HA 0.699 4.980 4.170 0.032 -0.091 0.315 46 I C -2.137 174.054 176.117 0.124 0.000 1.187 46 I CA -2.496 58.837 61.300 0.054 0.000 0.953 46 I CB 4.681 42.696 38.000 0.024 0.000 1.279 46 I HN 0.589 8.852 8.210 0.089 0.000 0.465 47 K N 0.851 121.317 120.400 0.110 0.000 2.507 47 K HA 0.792 5.416 4.320 0.201 -0.183 0.253 47 K C -0.810 175.888 176.600 0.163 0.000 0.969 47 K CA -1.297 55.072 56.287 0.137 0.000 0.908 47 K CB 1.674 34.213 32.500 0.066 0.000 1.127 47 K HN 0.124 8.416 8.250 0.071 0.000 0.437 48 Y N 3.128 123.417 120.300 -0.018 0.000 2.518 48 Y HA 0.328 4.856 4.550 -0.037 0.000 0.332 48 Y C -2.548 173.332 175.900 -0.033 0.000 1.276 48 Y CA -2.602 55.480 58.100 -0.029 0.000 1.418 48 Y CB 2.073 40.519 38.460 -0.024 0.000 1.527 48 Y HN 0.369 8.996 8.280 0.578 0.000 0.549 49 D N -0.827 119.570 120.400 -0.005 0.000 2.389 49 D HA 0.533 4.994 4.640 -0.298 0.000 0.256 49 D C -1.384 174.856 176.300 -0.100 0.000 1.239 49 D CA -3.759 50.146 54.000 -0.158 0.000 0.925 49 D CB 1.718 42.484 40.800 -0.057 0.000 1.145 49 D HN 0.226 8.741 8.370 0.241 0.000 0.542 50 P HA 0.102 4.834 4.420 0.215 -0.182 0.220 50 P C 0.615 177.922 177.300 0.012 0.000 1.148 50 P CA 1.585 64.651 63.100 -0.056 0.000 0.803 50 P CB 0.445 32.041 31.700 -0.174 0.000 0.782 51 E N -3.650 116.528 120.200 -0.037 0.000 2.427 51 E HA -0.132 4.216 4.350 -0.004 0.000 0.196 51 E C 0.872 177.477 176.600 0.009 0.000 1.028 51 E CA 1.588 57.978 56.400 -0.016 0.000 0.864 51 E CB -0.084 29.592 29.700 -0.040 0.000 0.813 51 E HN -0.212 8.199 8.360 -0.084 -0.101 0.514 52 V N -1.575 118.353 119.914 0.023 0.000 3.058 52 V HA 0.086 4.221 4.120 0.025 0.000 0.233 52 V C -0.250 175.878 176.094 0.057 0.000 1.255 52 V CA 1.379 63.698 62.300 0.031 0.000 1.267 52 V CB 3.022 34.855 31.823 0.016 0.000 1.049 52 V HN -0.196 7.833 8.190 0.026 0.177 0.486 53 I N 0.485 121.111 120.570 0.094 0.000 2.603 53 I HA 0.347 4.565 4.170 0.080 0.000 0.300 53 I C -2.324 173.902 176.117 0.181 0.000 1.017 53 I CA -1.793 59.576 61.300 0.114 0.000 1.098 53 I CB 3.442 41.499 38.000 0.094 0.000 1.279 53 I HN 0.340 8.615 8.210 0.109 0.000 0.437 54 Q N 5.350 125.218 119.800 0.113 0.000 2.387 54 Q HA 0.508 4.968 4.340 0.200 0.000 0.273 54 Q C -1.052 174.943 176.000 -0.009 0.000 1.089 54 Q CA -2.792 53.075 55.803 0.107 0.000 0.824 54 Q CB 1.686 30.484 28.738 0.100 0.000 1.367 54 Q HN 0.212 8.527 8.270 0.075 0.000 0.443 55 P HA -0.185 4.069 4.420 -0.276 0.000 0.218 55 P C 1.242 178.521 177.300 -0.035 0.000 1.148 55 P CA 2.808 65.823 63.100 -0.141 0.000 0.822 55 P CB 0.021 31.660 31.700 -0.101 0.000 0.784 56 L N -7.279 113.953 121.223 0.016 0.000 2.109 56 L HA -0.217 4.141 4.340 0.029 0.000 0.207 56 L C 1.142 178.039 176.870 0.045 0.000 1.086 56 L CA 3.354 58.213 54.840 0.032 0.000 0.760 56 L CB -1.250 40.833 42.059 0.039 0.000 0.910 56 L HN -0.169 8.062 8.230 0.032 0.018 0.437 57 E N 0.125 120.356 120.200 0.051 0.000 2.058 57 E HA -0.400 4.005 4.350 0.091 0.000 0.194 57 E C 2.718 179.387 176.600 0.115 0.000 0.997 57 E CA 2.943 59.394 56.400 0.084 0.000 0.801 57 E CB -0.902 28.847 29.700 0.083 0.000 0.746 57 E HN -0.693 7.693 8.360 0.044 0.000 0.450 58 I N 0.535 121.134 120.570 0.048 0.000 2.118 58 I HA -0.465 3.924 4.170 0.045 -0.193 0.241 58 I C 2.036 178.209 176.117 0.094 0.000 1.070 58 I CA 3.831 65.151 61.300 0.033 0.000 1.327 58 I CB -0.057 37.898 38.000 -0.074 0.000 1.034 58 I HN -0.166 7.967 8.210 0.005 0.080 0.405 59 A N -1.631 121.223 122.820 0.058 0.000 1.892 59 A HA -0.456 3.904 4.320 0.066 0.000 0.218 59 A C 1.964 179.598 177.584 0.083 0.000 1.188 59 A CA 3.453 55.529 52.037 0.064 0.000 0.631 59 A CB -1.121 17.904 19.000 0.043 0.000 0.822 59 A HN 0.313 8.314 8.150 0.027 0.165 0.447 60 Q N -0.681 119.168 119.800 0.083 0.000 2.077 60 Q HA -0.330 4.030 4.340 0.033 0.000 0.206 60 Q C 2.236 178.272 176.000 0.060 0.000 0.989 60 Q CA 3.188 59.027 55.803 0.060 0.000 0.853 60 Q CB -0.345 28.424 28.738 0.052 0.000 0.907 60 Q HN 0.033 8.155 8.270 0.083 0.198 0.418 61 F N 0.611 120.555 119.950 -0.010 0.000 2.095 61 F HA -0.386 4.129 4.527 -0.020 0.000 0.298 61 F C 1.956 177.741 175.800 -0.026 0.000 1.104 61 F CA 4.346 62.334 58.000 -0.020 0.000 1.232 61 F CB 0.102 39.088 39.000 -0.023 0.000 0.987 61 F HN -0.033 8.355 8.300 0.295 0.089 0.475 62 I N -2.346 118.338 120.570 0.191 0.000 2.252 62 I HA -0.511 3.716 4.170 0.094 0.000 0.245 62 I C 2.205 178.370 176.117 0.082 0.000 1.102 62 I CA 1.548 62.920 61.300 0.119 0.000 1.385 62 I CB -2.141 35.938 38.000 0.131 0.000 1.064 62 I HN 0.422 8.691 8.210 0.207 0.066 0.414 63 Q N 0.510 120.351 119.800 0.068 0.000 2.084 63 Q HA -0.247 4.287 4.340 0.072 -0.150 0.202 63 Q C 2.613 178.616 176.000 0.004 0.000 0.978 63 Q CA 2.713 58.544 55.803 0.046 0.000 0.844 63 Q CB -0.550 28.207 28.738 0.032 0.000 0.898 63 Q HN 0.449 8.657 8.270 0.074 0.107 0.426 64 D N -0.040 120.333 120.400 -0.046 0.000 2.084 64 D HA -0.236 4.356 4.640 -0.080 0.000 0.194 64 D C 2.381 178.625 176.300 -0.092 0.000 0.990 64 D CA 2.869 56.808 54.000 -0.102 0.000 0.826 64 D CB 0.105 40.774 40.800 -0.219 0.000 0.971 64 D HN -0.179 8.059 8.370 -0.046 0.105 0.453 65 L N -2.382 118.785 121.223 -0.095 0.000 2.127 65 L HA -0.299 3.971 4.340 -0.116 0.000 0.211 65 L C 1.416 178.227 176.870 -0.099 0.000 1.089 65 L CA 1.858 56.629 54.840 -0.115 0.000 0.757 65 L CB 0.589 42.565 42.059 -0.138 0.000 0.899 65 L HN -0.049 8.130 8.230 -0.086 0.000 0.434 66 G N -3.942 104.853 108.800 -0.008 0.000 2.157 66 G HA2 -0.274 3.853 3.960 0.075 0.000 0.118 66 G HA3 -0.274 3.734 3.960 0.080 0.000 0.118 66 G C -1.074 174.012 174.900 0.310 0.000 1.032 66 G CA -0.524 44.633 45.100 0.096 0.000 0.697 66 G HN -0.179 7.917 8.290 0.007 0.199 0.495 67 F N -1.017 118.939 119.950 0.010 0.000 2.594 67 F HA 0.291 4.822 4.527 0.006 0.000 0.335 67 F C -1.629 174.177 175.800 0.010 0.000 1.058 67 F CA -2.635 55.371 58.000 0.010 0.000 0.981 67 F CB 3.338 42.347 39.000 0.015 0.000 1.289 67 F HN -0.260 8.066 8.300 0.221 0.106 0.490 68 E N -0.372 119.925 120.200 0.162 0.000 2.197 68 E HA 0.358 4.975 4.350 0.092 -0.212 0.281 68 E C -1.219 175.443 176.600 0.103 0.000 0.995 68 E CA -1.361 55.094 56.400 0.091 0.000 0.808 68 E CB 2.297 32.011 29.700 0.024 0.000 1.093 68 E HN 0.463 8.863 8.360 0.067 0.000 0.394 69 A N 4.797 127.673 122.820 0.093 0.000 2.258 69 A HA 0.590 5.081 4.320 0.074 -0.127 0.316 69 A C -1.663 175.948 177.584 0.045 0.000 1.279 69 A CA -1.157 50.923 52.037 0.073 0.000 0.876 69 A CB 1.347 20.390 19.000 0.072 0.000 1.170 69 A HN 0.532 8.732 8.150 0.082 0.000 0.520 70 A N 5.455 128.296 122.820 0.035 0.000 2.335 70 A HA 0.530 4.870 4.320 0.034 0.000 0.304 70 A C -1.564 176.044 177.584 0.040 0.000 1.118 70 A CA -1.464 50.592 52.037 0.032 0.000 0.757 70 A CB 2.560 21.573 19.000 0.022 0.000 1.188 70 A HN 0.895 9.065 8.150 0.032 0.000 0.460 71 V N 3.971 123.918 119.914 0.054 0.000 2.788 71 V HA -0.381 3.793 4.120 0.089 0.000 0.307 71 V C 0.440 176.583 176.094 0.082 0.000 1.069 71 V CA 1.352 63.703 62.300 0.085 0.000 1.173 71 V CB -0.147 31.748 31.823 0.120 0.000 0.925 71 V HN 0.532 8.752 8.190 0.051 0.000 0.492 72 M N 6.135 125.799 119.600 0.107 0.000 2.082 72 M HA -0.389 4.133 4.480 0.070 0.000 0.258 72 M C 0.793 177.146 176.300 0.089 0.000 1.069 72 M CA 3.410 58.770 55.300 0.100 0.000 1.102 72 M CB 0.306 32.996 32.600 0.149 0.000 1.336 72 M HN 0.243 8.616 8.290 0.139 0.000 0.404 73 E N -5.994 114.276 120.200 0.115 0.000 1.306 73 E HA -0.075 4.304 4.350 0.048 0.000 0.217 73 E C -1.595 175.115 176.600 0.182 0.000 1.057 73 E CA 0.754 57.206 56.400 0.088 0.000 1.133 73 E CB 0.879 30.614 29.700 0.059 0.000 4.662 73 E HN 0.035 8.487 8.360 0.160 0.004 0.697 74 D N 3.507 124.050 120.400 0.239 0.000 2.801 74 D HA 0.124 5.021 4.640 0.429 0.000 0.232 74 D C 0.551 177.044 176.300 0.321 0.000 1.128 74 D CA -0.917 53.261 54.000 0.298 0.000 1.003 74 D CB -2.516 38.364 40.800 0.132 0.000 1.110 74 D HN 0.374 8.861 8.370 0.195 0.000 0.477 75 Y N -0.195 120.159 120.300 0.089 0.000 2.332 75 Y HA -0.450 4.153 4.550 0.089 0.000 0.283 75 Y C -0.096 175.899 175.900 0.159 0.000 1.186 75 Y CA 1.571 59.732 58.100 0.103 0.000 1.266 75 Y CB -1.292 37.222 38.460 0.091 0.000 0.973 75 Y HN 0.167 8.782 8.280 0.740 0.109 0.548 76 A N -3.893 118.677 122.820 -0.417 0.000 2.239 76 A HA 0.305 4.771 4.320 -0.063 -0.184 0.138 76 A C -0.845 176.578 177.584 -0.268 0.000 1.532 76 A CA -0.115 51.759 52.037 -0.272 0.000 2.638 76 A CB 0.808 19.633 19.000 -0.292 0.000 2.739 76 A HN -0.625 7.300 8.150 -0.251 0.075 1.178 77 G N -1.178 107.449 108.800 -0.288 0.000 2.683 77 G HA2 -0.231 3.756 3.960 -0.093 0.000 0.234 77 G HA3 -0.231 3.640 3.960 -0.149 0.000 0.234 77 G C -1.640 173.174 174.900 -0.144 0.000 1.135 77 G CA 0.061 45.066 45.100 -0.157 0.000 0.975 77 G HN -0.371 7.677 8.290 -0.404 0.000 0.511 78 S N -0.423 115.186 115.700 -0.152 0.000 4.019 78 S HA 0.187 4.587 4.470 -0.117 0.000 0.199 78 S C -1.857 172.659 174.600 -0.140 0.000 1.177 78 S CA 0.011 58.122 58.200 -0.148 0.000 1.478 78 S CB 1.893 64.981 63.200 -0.188 0.000 1.580 78 S HN 0.070 8.160 8.310 -0.177 0.113 0.766 79 D N 1.795 122.080 120.400 -0.192 0.000 2.392 79 D HA 0.231 4.760 4.640 -0.183 0.000 0.228 79 D C 0.575 176.686 176.300 -0.315 0.000 1.074 79 D CA -0.087 53.783 54.000 -0.217 0.000 0.838 79 D CB 0.726 41.406 40.800 -0.200 0.000 1.067 79 D HN 0.048 8.595 8.370 -0.222 -0.311 0.511 80 G N 6.641 115.140 108.800 -0.502 0.000 2.708 80 G HA2 -0.500 2.613 3.960 -1.527 0.000 0.229 80 G HA3 -0.500 3.131 3.960 -0.559 -0.007 0.229 80 G C -0.863 173.783 174.900 -0.425 0.000 1.236 80 G CA 1.431 46.080 45.100 -0.751 0.000 0.749 80 G HN 0.598 8.591 8.290 -0.494 0.000 0.515 81 N N 5.243 123.787 118.700 -0.260 0.000 2.918 81 N HA 0.496 5.331 4.740 -0.118 -0.166 0.247 81 N C -0.831 174.592 175.510 -0.144 0.000 1.117 81 N CA -1.363 51.580 53.050 -0.178 0.000 1.005 81 N CB 0.275 38.629 38.487 -0.222 0.000 1.297 81 N HN -0.198 7.889 8.380 -0.279 0.125 0.513 82 I N 2.563 123.136 120.570 0.006 0.000 3.076 82 I HA 0.578 4.802 4.170 -0.036 -0.076 0.313 82 I C -1.494 174.694 176.117 0.119 0.000 1.053 82 I CA -2.581 58.746 61.300 0.044 0.000 1.048 82 I CB 2.211 40.279 38.000 0.114 0.000 1.264 82 I HN 0.514 8.769 8.210 0.074 0.000 0.498 83 E N -1.258 119.004 120.200 0.104 0.000 2.408 83 E HA 0.926 5.505 4.350 0.130 -0.151 0.275 83 E C -1.609 175.028 176.600 0.062 0.000 0.935 83 E CA -1.583 54.893 56.400 0.126 0.000 0.775 83 E CB 3.414 33.248 29.700 0.224 0.000 1.277 83 E HN 0.059 8.452 8.360 0.054 0.000 0.455 84 L N -0.663 120.589 121.223 0.048 0.000 2.434 84 L HA 0.523 4.876 4.340 0.023 0.000 0.260 84 L C -1.186 175.696 176.870 0.020 0.000 0.983 84 L CA -1.139 53.718 54.840 0.028 0.000 0.820 84 L CB 4.539 46.614 42.059 0.025 0.000 1.361 84 L HN 0.846 9.006 8.230 0.052 0.101 0.410 85 T N 5.153 119.717 114.554 0.017 0.000 2.733 85 T HA 0.282 4.787 4.350 0.004 -0.152 0.294 85 T C -0.915 173.797 174.700 0.019 0.000 0.956 85 T CA 0.180 62.287 62.100 0.012 0.000 0.987 85 T CB 0.656 69.531 68.868 0.012 0.000 0.920 85 T HN 0.768 8.882 8.240 0.018 0.137 0.470 86 I N 6.610 127.179 120.570 -0.001 0.000 2.304 86 I HA 0.718 5.124 4.170 0.045 -0.210 0.291 86 I C -0.178 175.931 176.117 -0.013 0.000 1.018 86 I CA -2.221 59.073 61.300 -0.009 0.000 1.260 86 I CB -0.709 37.241 38.000 -0.084 0.000 1.390 86 I HN -0.072 8.127 8.210 -0.018 0.000 0.475 87 T N 6.961 121.554 114.554 0.065 0.000 2.895 87 T HA 0.275 4.648 4.350 0.038 0.000 0.283 87 T C 0.110 174.896 174.700 0.143 0.000 1.014 87 T CA -1.100 61.053 62.100 0.089 0.000 1.037 87 T CB 1.994 70.938 68.868 0.127 0.000 1.006 87 T HN 0.608 8.814 8.240 0.128 0.111 0.468 88 G N 2.129 111.002 108.800 0.122 0.000 2.399 88 G HA2 -0.330 3.725 3.960 0.158 0.000 0.216 88 G HA3 -0.330 3.830 3.960 0.333 0.000 0.216 88 G C -1.000 173.989 174.900 0.149 0.000 1.096 88 G CA 0.294 45.515 45.100 0.203 0.000 0.650 88 G HN 0.234 8.569 8.290 0.076 0.000 0.512 89 M N 1.153 120.662 119.600 -0.152 0.000 2.250 89 M HA -0.097 4.166 4.480 -0.362 0.000 0.337 89 M C -0.620 175.599 176.300 -0.136 0.000 1.161 89 M CA 0.992 56.047 55.300 -0.409 0.000 1.088 89 M CB -0.391 31.729 32.600 -0.800 0.000 1.639 89 M HN -0.300 7.778 8.290 -0.210 0.086 0.447 90 T N 5.264 119.775 114.554 -0.072 0.000 4.143 90 T HA 0.180 4.504 4.350 -0.043 0.000 0.306 90 T C -1.411 173.282 174.700 -0.012 0.000 0.925 90 T CA 0.359 62.442 62.100 -0.028 0.000 1.014 90 T CB -0.686 68.187 68.868 0.008 0.000 1.115 90 T HN 0.266 8.472 8.240 -0.057 0.000 0.464 91 C N 0.191 119.476 119.300 -0.025 0.000 3.181 91 C HA 0.211 4.672 4.460 0.003 0.000 0.362 91 C C -0.030 174.960 174.990 -0.001 0.000 1.125 91 C CA -0.450 58.568 59.018 0.001 0.000 1.265 91 C CB 2.428 30.184 27.740 0.027 0.000 1.632 91 C HN -0.879 7.311 8.230 -0.066 0.000 0.525 92 A N 6.999 129.828 122.820 0.014 0.000 1.903 92 A HA -0.317 4.015 4.320 0.020 0.000 0.219 92 A C 1.345 178.972 177.584 0.071 0.000 1.191 92 A CA 2.964 55.022 52.037 0.035 0.000 0.638 92 A CB -0.016 19.011 19.000 0.044 0.000 0.823 92 A HN 0.577 8.736 8.150 0.014 0.000 0.451 93 S N -0.654 115.084 115.700 0.063 0.000 2.383 93 S HA -0.377 4.143 4.470 0.082 0.000 0.229 93 S C 1.724 176.385 174.600 0.102 0.000 1.030 93 S CA 3.089 61.334 58.200 0.074 0.000 1.002 93 S CB -0.356 62.868 63.200 0.041 0.000 0.829 93 S HN -0.243 8.093 8.310 0.044 0.000 0.467 94 C N 1.557 120.905 119.300 0.079 0.000 2.432 94 C HA -0.303 4.280 4.460 0.204 0.000 0.277 94 C C 1.513 176.507 174.990 0.006 0.000 1.249 94 C CA 4.855 63.925 59.018 0.085 0.000 1.725 94 C CB -0.842 26.898 27.740 0.000 0.000 2.028 94 C HN -0.296 7.818 8.230 0.050 0.146 0.477 95 V N 1.142 121.033 119.914 -0.038 0.000 2.231 95 V HA -0.614 3.449 4.120 -0.095 0.000 0.248 95 V C 1.372 177.483 176.094 0.029 0.000 1.054 95 V CA 5.220 67.496 62.300 -0.040 0.000 1.015 95 V CB -0.196 31.602 31.823 -0.043 0.000 0.638 95 V HN -0.193 7.978 8.190 -0.032 0.000 0.444 96 H N -0.312 118.757 119.070 -0.002 0.000 2.352 96 H HA -0.407 4.155 4.556 0.009 0.000 0.299 96 H C 2.112 177.456 175.328 0.027 0.000 1.097 96 H CA 4.107 60.162 56.048 0.012 0.000 1.311 96 H CB 0.226 29.996 29.762 0.013 0.000 1.377 96 H HN 0.406 8.683 8.280 0.174 0.107 0.504 97 N N -0.395 118.432 118.700 0.210 0.000 2.084 97 N HA -0.303 4.529 4.740 0.154 0.000 0.190 97 N C 2.122 177.712 175.510 0.134 0.000 1.030 97 N CA 3.099 56.245 53.050 0.160 0.000 0.849 97 N CB -0.312 38.270 38.487 0.158 0.000 1.012 97 N HN 0.062 8.444 8.380 0.197 0.116 0.423 98 I N 0.753 121.398 120.570 0.124 0.000 2.118 98 I HA -0.655 3.593 4.170 0.130 0.000 0.241 98 I C 1.818 177.966 176.117 0.051 0.000 1.070 98 I CA 4.747 66.102 61.300 0.092 0.000 1.327 98 I CB -0.170 37.849 38.000 0.031 0.000 1.034 98 I HN 0.386 8.558 8.210 0.115 0.107 0.405 99 E N -0.826 119.388 120.200 0.024 0.000 2.077 99 E HA -0.405 3.946 4.350 0.002 0.000 0.193 99 E C 2.798 179.412 176.600 0.024 0.000 0.989 99 E CA 3.361 59.760 56.400 -0.002 0.000 0.800 99 E CB -0.169 29.490 29.700 -0.068 0.000 0.746 99 E HN 0.152 8.525 8.360 0.021 0.000 0.452 100 S N 0.937 116.674 115.700 0.062 0.000 2.353 100 S HA -0.271 4.241 4.470 0.070 0.000 0.222 100 S C 1.975 176.607 174.600 0.054 0.000 1.035 100 S CA 3.297 61.544 58.200 0.078 0.000 1.025 100 S CB -0.128 63.144 63.200 0.121 0.000 0.902 100 S HN 0.210 8.461 8.310 0.088 0.112 0.440 101 K N 0.879 121.312 120.400 0.055 0.000 2.044 101 K HA -0.346 3.994 4.320 0.032 0.000 0.210 101 K C 2.828 179.440 176.600 0.020 0.000 1.049 101 K CA 2.915 59.224 56.287 0.038 0.000 0.927 101 K CB -0.266 32.263 32.500 0.047 0.000 0.713 101 K HN -0.132 7.988 8.250 0.070 0.172 0.443 102 L N -2.115 119.120 121.223 0.019 0.000 1.973 102 L HA -0.249 4.080 4.340 -0.018 0.000 0.208 102 L C 2.535 179.413 176.870 0.014 0.000 1.073 102 L CA 3.145 57.987 54.840 0.003 0.000 0.746 102 L CB -0.182 41.880 42.059 0.005 0.000 0.891 102 L HN 0.183 8.332 8.230 0.028 0.098 0.433 103 T N -3.539 111.031 114.554 0.028 0.000 2.869 103 T HA -0.407 3.970 4.350 0.045 0.000 0.270 103 T C 1.153 175.873 174.700 0.033 0.000 1.082 103 T CA 2.893 65.016 62.100 0.038 0.000 1.123 103 T CB -0.457 68.436 68.868 0.042 0.000 0.856 103 T HN 0.272 8.423 8.240 0.028 0.106 0.499 104 R N -0.765 119.751 120.500 0.027 0.000 2.152 104 R HA -0.167 4.189 4.340 0.026 0.000 0.232 104 R C 0.465 176.774 176.300 0.016 0.000 1.117 104 R CA 1.437 57.551 56.100 0.022 0.000 0.981 104 R CB 0.216 30.528 30.300 0.020 0.000 0.870 104 R HN -0.332 7.805 8.270 0.027 0.149 0.451 105 T N 1.553 116.112 114.554 0.009 0.000 2.916 105 T HA 0.001 4.349 4.350 -0.002 0.000 0.303 105 T C 0.686 175.401 174.700 0.024 0.000 1.025 105 T CA 1.393 63.494 62.100 0.003 0.000 1.142 105 T CB 0.392 69.244 68.868 -0.026 0.000 0.947 105 T HN -0.064 8.021 8.240 0.008 0.160 0.544 106 N N 5.847 124.564 118.700 0.027 0.000 2.036 106 N HA -0.270 4.492 4.740 0.036 0.000 0.195 106 N C 1.272 176.817 175.510 0.059 0.000 1.037 106 N CA 2.336 55.409 53.050 0.039 0.000 0.855 106 N CB -1.050 37.457 38.487 0.034 0.000 1.033 106 N HN 0.295 8.686 8.380 0.018 0.000 0.423 107 G N -0.735 108.115 108.800 0.083 0.000 2.408 107 G HA2 -0.076 3.942 3.960 0.096 0.000 0.215 107 G HA3 -0.076 3.994 3.960 0.183 0.000 0.215 107 G C -0.451 174.534 174.900 0.141 0.000 1.156 107 G CA -0.150 45.025 45.100 0.125 0.000 0.793 107 G HN -0.141 8.193 8.290 0.074 0.000 0.535 108 I N 1.218 121.871 120.570 0.138 0.000 2.662 108 I HA -0.144 4.327 4.170 0.204 -0.178 0.285 108 I C 0.245 176.425 176.117 0.104 0.000 1.161 108 I CA 0.497 61.880 61.300 0.138 0.000 1.415 108 I CB -0.689 37.364 38.000 0.088 0.000 1.385 108 I HN -0.298 7.972 8.210 0.100 0.000 0.552 109 T N 10.340 124.956 114.554 0.105 0.000 3.046 109 T HA 0.053 4.473 4.350 0.117 0.000 0.242 109 T C -0.551 174.283 174.700 0.224 0.000 1.018 109 T CA 1.687 63.868 62.100 0.135 0.000 1.131 109 T CB 1.689 70.635 68.868 0.130 0.000 0.904 109 T HN 0.747 9.038 8.240 0.086 0.000 0.459 110 Y N -1.049 119.289 120.300 0.063 0.000 2.396 110 Y HA 0.239 4.810 4.550 0.034 0.000 0.332 110 Y C -2.941 172.995 175.900 0.059 0.000 1.034 110 Y CA -2.361 55.768 58.100 0.048 0.000 1.057 110 Y CB 1.807 40.289 38.460 0.037 0.000 1.220 110 Y HN -0.859 7.447 8.280 0.043 0.000 0.440 111 A N 4.194 127.116 122.820 0.169 0.000 2.282 111 A HA 0.555 5.060 4.320 0.035 -0.164 0.319 111 A C -0.573 177.107 177.584 0.160 0.000 1.121 111 A CA -1.340 50.756 52.037 0.097 0.000 0.836 111 A CB 1.492 20.522 19.000 0.050 0.000 1.146 111 A HN 0.113 8.374 8.150 0.184 0.000 0.494 112 S N -0.063 115.699 115.700 0.104 0.000 2.775 112 S HA 0.340 4.982 4.470 0.046 -0.145 0.277 112 S C -1.444 173.162 174.600 0.009 0.000 1.156 112 S CA -0.344 57.895 58.200 0.065 0.000 1.081 112 S CB 2.101 65.359 63.200 0.097 0.000 1.054 112 S HN 0.530 8.878 8.310 0.062 0.000 0.482 113 V N 6.371 126.276 119.914 -0.016 0.000 2.407 113 V HA 0.143 4.247 4.120 -0.027 0.000 0.278 113 V C -1.762 174.308 176.094 -0.040 0.000 1.037 113 V CA -1.875 60.406 62.300 -0.032 0.000 0.900 113 V CB 2.066 33.862 31.823 -0.045 0.000 0.983 113 V HN 0.853 9.460 8.190 -0.022 -0.431 0.459 114 A N 9.721 132.518 122.820 -0.039 0.000 2.360 114 A HA 0.576 4.873 4.320 -0.037 0.000 0.309 114 A C -1.031 176.530 177.584 -0.038 0.000 1.311 114 A CA -1.646 50.369 52.037 -0.037 0.000 0.805 114 A CB 0.625 19.603 19.000 -0.036 0.000 1.144 114 A HN 0.913 9.041 8.150 -0.036 0.000 0.486 115 L N 5.205 126.404 121.223 -0.041 0.000 2.240 115 L HA -0.103 4.204 4.340 -0.055 0.000 0.211 115 L C 1.442 178.293 176.870 -0.031 0.000 1.106 115 L CA 3.068 57.881 54.840 -0.045 0.000 0.793 115 L CB -0.719 41.309 42.059 -0.052 0.000 0.927 115 L HN 0.509 8.715 8.230 -0.041 0.000 0.446 116 A N -0.312 122.494 122.820 -0.024 0.000 1.933 116 A HA -0.214 4.097 4.320 -0.014 0.000 0.218 116 A C 1.706 179.283 177.584 -0.013 0.000 1.175 116 A CA 2.898 54.925 52.037 -0.016 0.000 0.628 116 A CB -1.068 17.924 19.000 -0.014 0.000 0.814 116 A HN 0.141 8.243 8.150 -0.025 0.033 0.444 117 T N -3.630 110.916 114.554 -0.014 0.000 3.009 117 T HA -0.126 4.222 4.350 -0.003 0.000 0.258 117 T C 0.527 175.221 174.700 -0.009 0.000 1.063 117 T CA 0.745 62.840 62.100 -0.008 0.000 1.139 117 T CB 0.990 69.853 68.868 -0.008 0.000 0.890 117 T HN -0.482 7.728 8.240 -0.019 0.018 0.471 118 S N 0.339 116.028 115.700 -0.019 0.000 3.797 118 S HA -0.347 4.126 4.470 -0.039 -0.027 0.374 118 S C -1.944 172.646 174.600 -0.016 0.000 0.970 118 S CA 1.731 59.916 58.200 -0.025 0.000 1.177 118 S CB -1.560 61.628 63.200 -0.020 0.000 0.891 118 S HN 0.194 8.312 8.310 -0.024 0.178 0.491 119 K N -5.547 114.843 120.400 -0.016 0.000 2.466 119 K HA 0.859 5.294 4.320 -0.007 -0.120 0.260 119 K C -2.212 174.380 176.600 -0.014 0.000 1.011 119 K CA -2.169 54.114 56.287 -0.007 0.000 0.871 119 K CB 4.193 36.700 32.500 0.010 0.000 1.404 119 K HN -0.368 7.869 8.250 -0.022 0.000 0.450 120 A N -0.542 122.278 122.820 -0.000 0.000 2.374 120 A HA 0.706 5.182 4.320 -0.010 -0.162 0.305 120 A C -2.579 175.023 177.584 0.030 0.000 1.053 120 A CA -1.775 50.263 52.037 0.002 0.000 0.726 120 A CB 3.297 22.295 19.000 -0.003 0.000 1.229 120 A HN 0.953 9.005 8.150 0.012 0.105 0.431 121 L N 2.600 123.838 121.223 0.026 0.000 2.307 121 L HA 0.559 5.123 4.340 0.154 -0.131 0.282 121 L C -0.870 176.030 176.870 0.051 0.000 1.051 121 L CA -1.875 53.009 54.840 0.073 0.000 0.804 121 L CB 0.798 42.851 42.059 -0.010 0.000 1.197 121 L HN 0.766 8.889 8.230 0.006 0.110 0.431 122 V N 2.466 122.424 119.914 0.073 0.000 2.577 122 V HA 0.249 4.376 4.120 0.012 0.000 0.303 122 V C -1.632 174.488 176.094 0.043 0.000 1.042 122 V CA -1.424 60.910 62.300 0.057 0.000 0.872 122 V CB 2.535 34.422 31.823 0.108 0.000 0.998 122 V HN 1.069 9.239 8.190 0.138 0.103 0.423 123 K N 7.258 127.615 120.400 -0.071 0.000 2.530 123 K HA 0.581 4.972 4.320 -0.156 -0.166 0.230 123 K C -1.238 175.375 176.600 0.023 0.000 1.002 123 K CA -1.737 54.452 56.287 -0.163 0.000 1.014 123 K CB 0.041 32.197 32.500 -0.574 0.000 1.286 123 K HN -0.044 8.138 8.250 -0.113 0.000 0.480 124 F N 1.701 121.597 119.950 -0.090 0.000 2.740 124 F HA 0.608 5.267 4.527 -0.040 -0.156 0.357 124 F C -2.446 173.328 175.800 -0.043 0.000 1.141 124 F CA -3.307 54.662 58.000 -0.051 0.000 1.044 124 F CB 2.386 41.363 39.000 -0.037 0.000 1.430 124 F HN 0.658 8.752 8.300 -0.164 0.108 0.518 125 D N -0.660 119.635 120.400 -0.175 0.000 2.317 125 D HA 0.250 4.698 4.640 -0.319 0.000 0.234 125 D C -1.240 174.931 176.300 -0.216 0.000 1.112 125 D CA -1.746 52.117 54.000 -0.228 0.000 0.840 125 D CB 0.787 41.563 40.800 -0.040 0.000 1.078 125 D HN 0.061 8.543 8.370 0.187 0.000 0.486 126 P HA 0.213 4.706 4.420 0.121 0.000 0.230 126 P C -1.395 175.907 177.300 0.003 0.000 1.791 126 P CA 0.007 63.011 63.100 -0.159 0.000 1.020 126 P CB -1.175 30.366 31.700 -0.264 0.000 1.977 127 E N 0.526 120.772 120.200 0.076 0.000 2.349 127 E HA 0.008 4.388 4.350 0.049 0.000 0.230 127 E C 0.253 176.897 176.600 0.075 0.000 1.073 127 E CA -0.364 56.068 56.400 0.054 0.000 1.635 127 E CB 0.531 30.240 29.700 0.014 0.000 3.361 127 E HN 0.221 8.611 8.360 0.150 0.060 1.066 128 I N -3.024 117.603 120.570 0.096 0.000 2.584 128 I HA -0.001 4.201 4.170 0.053 0.000 0.255 128 I C 0.109 176.275 176.117 0.082 0.000 1.145 128 I CA 1.729 63.076 61.300 0.079 0.000 1.462 128 I CB 0.945 38.989 38.000 0.073 0.000 1.102 128 I HN -0.541 7.736 8.210 0.110 0.000 0.433 129 I N -1.140 119.511 120.570 0.135 0.000 3.264 129 I HA 0.294 4.474 4.170 0.015 0.000 0.315 129 I C -2.012 174.151 176.117 0.076 0.000 1.154 129 I CA -1.507 59.822 61.300 0.048 0.000 0.962 129 I CB 4.622 42.606 38.000 -0.027 0.000 1.265 129 I HN -0.784 7.566 8.210 0.233 0.000 0.463 130 G N -0.881 107.862 108.800 -0.095 0.000 2.692 130 G HA2 0.326 4.340 3.960 0.091 0.000 0.291 130 G HA3 0.326 4.292 3.960 0.011 0.000 0.291 130 G C -1.449 173.318 174.900 -0.223 0.000 1.423 130 G CA -0.937 44.123 45.100 -0.066 0.000 0.843 130 G HN -0.118 8.080 8.290 -0.153 0.000 0.486 131 P HA -0.183 4.075 4.420 -0.270 0.000 0.216 131 P C 0.981 178.223 177.300 -0.097 0.000 1.150 131 P CA 1.501 64.511 63.100 -0.151 0.000 0.837 131 P CB 0.659 32.341 31.700 -0.030 0.000 0.786 132 R N -2.283 118.183 120.500 -0.056 0.000 2.105 132 R HA -0.384 3.942 4.340 -0.023 0.000 0.239 132 R C 1.495 177.767 176.300 -0.047 0.000 1.135 132 R CA 3.968 60.047 56.100 -0.035 0.000 0.967 132 R CB -0.777 29.512 30.300 -0.018 0.000 0.861 132 R HN 0.336 8.565 8.270 -0.042 0.016 0.442 133 D N -1.232 119.125 120.400 -0.071 0.000 2.117 133 D HA -0.239 4.373 4.640 -0.046 0.000 0.198 133 D C 2.002 178.257 176.300 -0.075 0.000 0.982 133 D CA 3.766 57.724 54.000 -0.069 0.000 0.828 133 D CB 0.018 40.771 40.800 -0.079 0.000 0.967 133 D HN -0.449 7.739 8.370 -0.093 0.126 0.464 134 I N -0.299 120.203 120.570 -0.114 0.000 2.163 134 I HA -0.607 3.513 4.170 -0.083 0.000 0.243 134 I C 1.899 177.993 176.117 -0.040 0.000 1.085 134 I CA 4.508 65.750 61.300 -0.096 0.000 1.347 134 I CB -0.050 37.858 38.000 -0.153 0.000 1.044 134 I HN -0.934 7.106 8.210 -0.158 0.074 0.408 135 I N -0.356 120.196 120.570 -0.030 0.000 2.069 135 I HA -0.741 3.447 4.170 0.031 0.000 0.237 135 I C 1.647 177.770 176.117 0.009 0.000 1.053 135 I CA 4.731 66.036 61.300 0.009 0.000 1.311 135 I CB -0.513 37.495 38.000 0.014 0.000 1.030 135 I HN 0.278 8.350 8.210 -0.052 0.107 0.398 136 K N 0.238 120.634 120.400 -0.007 0.000 2.052 136 K HA -0.403 4.123 4.320 -0.006 -0.210 0.215 136 K C 2.776 179.364 176.600 -0.019 0.000 1.053 136 K CA 3.361 59.641 56.287 -0.012 0.000 0.934 136 K CB -0.049 32.440 32.500 -0.019 0.000 0.717 136 K HN -0.045 8.196 8.250 -0.014 0.000 0.450 137 I N -1.956 118.602 120.570 -0.020 0.000 2.118 137 I HA -0.449 3.706 4.170 -0.024 0.000 0.241 137 I C 2.315 178.425 176.117 -0.011 0.000 1.070 137 I CA 3.770 65.060 61.300 -0.018 0.000 1.327 137 I CB -0.530 37.460 38.000 -0.016 0.000 1.034 137 I HN 0.206 8.294 8.210 -0.026 0.107 0.405 138 I N -3.791 116.789 120.570 0.017 0.000 2.546 138 I HA -0.364 3.837 4.170 0.051 0.000 0.255 138 I C 1.738 177.832 176.117 -0.037 0.000 1.163 138 I CA 2.847 64.177 61.300 0.050 0.000 1.457 138 I CB -1.075 37.021 38.000 0.160 0.000 1.092 138 I HN -0.028 8.193 8.210 0.018 0.000 0.434 139 E N 2.117 122.293 120.200 -0.039 0.000 2.110 139 E HA -0.360 4.032 4.350 -0.140 -0.126 0.193 139 E C 2.469 178.994 176.600 -0.124 0.000 0.988 139 E CA 2.913 59.261 56.400 -0.087 0.000 0.804 139 E CB -0.448 29.234 29.700 -0.030 0.000 0.745 139 E HN 0.425 8.594 8.360 -0.007 0.186 0.458 140 E N -0.563 119.580 120.200 -0.094 0.000 2.110 140 E HA -0.260 4.037 4.350 -0.089 0.000 0.193 140 E C 1.902 178.413 176.600 -0.148 0.000 0.988 140 E CA 2.460 58.802 56.400 -0.097 0.000 0.804 140 E CB -0.085 29.577 29.700 -0.063 0.000 0.745 140 E HN -0.312 7.896 8.360 -0.066 0.113 0.458 141 I N -3.150 117.302 120.570 -0.198 0.000 2.202 141 I HA -0.266 3.750 4.170 -0.256 0.000 0.242 141 I C 1.204 177.020 176.117 -0.502 0.000 1.091 141 I CA 1.656 62.751 61.300 -0.342 0.000 1.368 141 I CB 0.873 38.629 38.000 -0.407 0.000 1.058 141 I HN -0.626 7.388 8.210 -0.153 0.104 0.410 142 G N -2.692 105.798 108.800 -0.517 0.000 2.186 142 G HA2 -0.254 3.576 3.960 -0.360 0.000 0.130 142 G HA3 -0.254 3.442 3.960 -0.439 0.000 0.130 142 G C -0.948 173.610 174.900 -0.570 0.000 1.031 142 G CA -0.498 44.309 45.100 -0.489 0.000 0.697 142 G HN -0.128 7.739 8.290 -0.397 0.184 0.494 143 F N -0.977 118.877 119.950 -0.160 0.000 2.461 143 F HA 0.470 4.980 4.527 -0.146 -0.070 0.337 143 F C -1.132 174.554 175.800 -0.189 0.000 1.079 143 F CA -2.264 55.651 58.000 -0.141 0.000 1.032 143 F CB 2.357 41.330 39.000 -0.045 0.000 1.327 143 F HN -0.196 7.778 8.300 -0.368 0.106 0.491 144 H N -2.071 117.129 119.070 0.217 0.000 2.823 144 H HA 0.285 4.892 4.556 0.083 0.000 0.332 144 H C -1.876 173.500 175.328 0.080 0.000 0.980 144 H CA -1.166 54.946 56.048 0.106 0.000 1.286 144 H CB 3.655 33.461 29.762 0.072 0.000 1.541 144 H HN 0.119 8.604 8.280 0.343 0.000 0.521 145 A N 6.968 129.899 122.820 0.185 0.000 2.322 145 A HA 0.611 5.161 4.320 0.083 -0.180 0.327 145 A C -1.190 176.431 177.584 0.063 0.000 1.394 145 A CA -1.169 50.927 52.037 0.098 0.000 0.921 145 A CB 0.648 19.691 19.000 0.072 0.000 1.153 145 A HN 0.544 8.811 8.150 0.194 0.000 0.523 146 S N 6.124 121.850 115.700 0.043 0.000 2.448 146 S HA 0.311 4.787 4.470 0.010 0.000 0.320 146 S C -0.247 174.359 174.600 0.009 0.000 1.071 146 S CA -1.714 56.495 58.200 0.015 0.000 1.113 146 S CB 1.214 64.413 63.200 -0.002 0.000 0.972 146 S HN 0.715 8.960 8.310 0.048 0.094 0.465 147 L N 3.649 124.875 121.223 0.005 0.000 2.877 147 L HA -0.224 4.325 4.340 0.005 -0.206 0.287 147 L C 0.135 176.997 176.870 -0.013 0.000 1.112 147 L CA 1.027 55.865 54.840 -0.004 0.000 0.986 147 L CB -1.435 40.617 42.059 -0.012 0.000 1.384 147 L HN 0.725 8.958 8.230 0.005 0.000 0.460 148 A N 5.858 128.674 122.820 -0.008 0.000 1.968 148 A HA -0.217 4.100 4.320 -0.005 0.000 0.217 148 A C 0.523 178.086 177.584 -0.034 0.000 1.169 148 A CA 0.328 52.360 52.037 -0.009 0.000 0.638 148 A CB 0.407 19.412 19.000 0.007 0.000 0.812 148 A HN 0.347 8.616 8.150 0.003 -0.117 0.446 149 Q N 0.000 119.756 119.800 -0.073 0.000 2.315 149 Q HA 0.000 4.206 4.340 -0.223 0.000 0.214 149 Q CA 0.000 55.703 55.803 -0.167 0.000 1.022 149 Q CB 0.000 28.655 28.738 -0.138 0.000 1.108 149 Q HN 0.000 8.666 8.270 -0.052 -0.427 0.481