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 2ktd_1_A DATA FIRST_RESID 23 DATA SEQUENCE GSQGHDTVQP NFQQDKFLGR WYSAGLASNS SWFREKKAVL YMCKTVVAPS DATA SEQUENCE TEGGLNLTST FLRKNQAETK IMVLQPAGAP GHYTYSSPHS GSIHSVSVVE DATA SEQUENCE ANYDEYALLF SRGTKGPGQD FRMATLYSRT QTLKDELKEK FTTFSKAQGL DATA SEQUENCE TEEDIVFLPQ PDKAIQE 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 23 G C 0.000 174.893 174.900 -0.011 0.000 0.946 23 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 24 S N -0.611 115.082 115.700 -0.012 0.000 2.636 24 S HA 0.219 4.678 4.470 -0.017 0.000 0.266 24 S C -2.016 172.574 174.600 -0.017 0.000 1.147 24 S CA -0.478 57.712 58.200 -0.016 0.000 0.815 24 S CB 2.941 66.131 63.200 -0.017 0.000 1.119 24 S HN -0.033 8.271 8.310 -0.011 0.000 0.470 25 Q N -1.085 118.701 119.800 -0.023 0.000 2.814 25 Q HA 0.219 4.552 4.340 -0.012 0.000 0.322 25 Q C -1.560 174.419 176.000 -0.035 0.000 0.861 25 Q CA 0.023 55.815 55.803 -0.018 0.000 0.773 25 Q CB 2.084 30.816 28.738 -0.010 0.000 1.423 25 Q HN 0.212 8.464 8.270 -0.030 0.000 0.495 26 G N -1.571 107.223 108.800 -0.010 0.000 2.462 26 G HA2 0.004 3.946 3.960 -0.031 0.000 0.424 26 G HA3 0.004 3.906 3.960 -0.097 0.000 0.424 26 G C -1.060 173.853 174.900 0.023 0.000 1.573 26 G CA -0.473 44.608 45.100 -0.032 0.000 0.913 26 G HN -0.220 8.089 8.290 0.031 0.000 0.672 27 H N 2.257 121.250 119.070 -0.129 0.000 2.320 27 H HA -0.035 4.462 4.556 -0.098 0.000 0.309 27 H C -1.256 173.978 175.328 -0.157 0.000 1.057 27 H CA 1.453 57.430 56.048 -0.118 0.000 1.374 27 H CB 1.447 31.151 29.762 -0.096 0.000 1.421 27 H HN 0.378 8.718 8.280 0.099 0.000 0.532 28 D N -5.759 114.608 120.400 -0.055 0.000 2.997 28 D HA 0.085 4.559 4.640 -0.277 0.000 0.276 28 D C -1.220 174.984 176.300 -0.161 0.000 1.141 28 D CA -0.249 53.647 54.000 -0.173 0.000 0.727 28 D CB 1.075 41.788 40.800 -0.146 0.000 1.306 28 D HN -0.495 7.866 8.370 -0.015 0.000 0.439 29 T N 0.586 115.026 114.554 -0.190 0.000 3.087 29 T HA 0.179 4.473 4.350 -0.093 0.000 0.351 29 T C -2.010 172.667 174.700 -0.038 0.000 1.520 29 T CA -0.010 62.018 62.100 -0.120 0.000 1.111 29 T CB 2.482 71.262 68.868 -0.146 0.000 1.353 29 T HN -0.002 8.095 8.240 -0.238 0.000 0.481 30 V N 3.367 123.280 119.914 -0.002 0.000 2.628 30 V HA 0.131 4.407 4.120 0.118 -0.085 0.306 30 V C -1.609 174.535 176.094 0.083 0.000 1.045 30 V CA -1.891 60.446 62.300 0.062 0.000 0.905 30 V CB 2.724 34.563 31.823 0.027 0.000 0.997 30 V HN 0.199 8.371 8.190 -0.030 0.000 0.436 31 Q N 7.906 127.793 119.800 0.144 0.000 2.398 31 Q HA 0.342 4.751 4.340 0.115 0.000 0.251 31 Q C -2.080 174.018 176.000 0.164 0.000 0.999 31 Q CA -2.409 53.484 55.803 0.151 0.000 0.874 31 Q CB 1.009 29.862 28.738 0.191 0.000 1.215 31 Q HN -0.085 8.293 8.270 0.180 0.000 0.470 32 P HA -0.060 4.442 4.420 0.137 0.000 0.271 32 P C -1.920 175.486 177.300 0.176 0.000 1.233 32 P CA -0.069 63.110 63.100 0.132 0.000 0.789 32 P CB 0.641 32.389 31.700 0.081 0.000 0.951 33 N N -4.383 114.438 118.700 0.202 0.000 3.312 33 N HA -0.249 4.600 4.740 0.181 0.000 0.248 33 N C -1.936 173.758 175.510 0.307 0.000 1.126 33 N CA 0.212 53.388 53.050 0.210 0.000 0.690 33 N CB -1.283 37.298 38.487 0.158 0.000 1.126 33 N HN 0.067 8.564 8.380 0.195 0.000 0.570 34 F N 0.447 120.528 119.950 0.218 0.000 2.399 34 F HA 0.055 4.811 4.527 0.380 0.000 0.342 34 F C -0.467 175.531 175.800 0.329 0.000 1.106 34 F CA 0.274 58.462 58.000 0.313 0.000 1.196 34 F CB 1.039 40.223 39.000 0.307 0.000 1.163 34 F HN -0.558 8.005 8.300 0.438 0.000 0.547 35 Q N 5.812 125.362 119.800 -0.417 0.000 2.464 35 Q HA 0.233 4.562 4.340 -0.020 0.000 0.256 35 Q C -0.375 175.374 176.000 -0.420 0.000 1.020 35 Q CA -1.228 54.440 55.803 -0.224 0.000 0.716 35 Q CB 0.658 29.434 28.738 0.063 0.000 1.230 35 Q HN 0.146 8.029 8.270 -0.645 0.000 0.494 36 Q N 3.472 123.187 119.800 -0.142 0.000 2.364 36 Q HA -0.360 4.074 4.340 0.156 0.000 0.207 36 Q C 0.948 176.966 176.000 0.030 0.000 0.970 36 Q CA 3.470 59.331 55.803 0.098 0.000 0.888 36 Q CB -0.569 28.355 28.738 0.310 0.000 0.951 36 Q HN 0.635 8.937 8.270 0.054 0.000 0.469 37 D N -1.166 119.217 120.400 -0.029 0.000 2.123 37 D HA -0.259 4.384 4.640 0.004 0.000 0.196 37 D C 1.248 177.464 176.300 -0.140 0.000 0.992 37 D CA 2.646 56.625 54.000 -0.035 0.000 0.833 37 D CB -1.078 39.731 40.800 0.016 0.000 0.954 37 D HN 0.312 8.625 8.370 -0.018 0.047 0.455 38 K N -2.316 117.847 120.400 -0.394 0.000 2.576 38 K HA 0.159 4.257 4.320 -0.370 0.000 0.209 38 K C -1.162 175.055 176.600 -0.640 0.000 1.049 38 K CA -1.550 54.349 56.287 -0.647 0.000 1.140 38 K CB -0.152 31.529 32.500 -1.365 0.000 0.871 38 K HN -0.640 7.328 8.250 -0.470 0.000 0.479 39 F N -1.292 118.571 119.950 -0.145 0.000 2.577 39 F HA 0.023 4.763 4.527 0.354 0.000 0.282 39 F C -1.235 174.748 175.800 0.305 0.000 0.957 39 F CA -0.443 57.636 58.000 0.131 0.000 1.168 39 F CB 2.556 41.544 39.000 -0.021 0.000 0.958 39 F HN -0.249 7.824 8.300 -0.055 0.194 0.702 40 L N -0.726 120.692 121.223 0.326 0.000 2.483 40 L HA -0.294 4.188 4.340 0.237 0.000 0.276 40 L C 0.242 177.206 176.870 0.156 0.000 1.213 40 L CA 2.337 57.310 54.840 0.222 0.000 0.843 40 L CB 0.412 42.545 42.059 0.123 0.000 1.107 40 L HN -0.085 8.169 8.230 0.238 0.118 0.487 41 G N 2.735 111.612 108.800 0.128 0.000 2.315 41 G HA2 -0.176 3.778 3.960 -0.009 0.000 0.296 41 G HA3 -0.176 3.737 3.960 -0.078 0.000 0.296 41 G C -2.511 172.392 174.900 0.006 0.000 1.289 41 G CA -0.684 44.419 45.100 0.004 0.000 0.996 41 G HN 0.674 8.954 8.290 0.137 0.093 0.487 42 R N -0.345 120.082 120.500 -0.121 0.000 2.539 42 R HA -0.097 4.243 4.340 -0.001 0.000 0.275 42 R C -1.099 175.060 176.300 -0.234 0.000 1.077 42 R CA 0.149 56.195 56.100 -0.091 0.000 1.097 42 R CB 0.600 30.854 30.300 -0.077 0.000 1.018 42 R HN 0.185 8.366 8.270 -0.149 0.000 0.483 43 W N -0.950 120.310 121.300 -0.068 0.000 3.062 43 W HA 0.146 4.849 4.660 0.071 0.000 0.336 43 W C -2.108 174.446 176.519 0.059 0.000 1.224 43 W CA -0.238 57.112 57.345 0.009 0.000 1.159 43 W CB 4.635 34.037 29.460 -0.097 0.000 1.454 43 W HN 0.752 8.911 8.180 0.120 0.092 0.569 44 Y N -1.622 118.843 120.300 0.273 0.000 2.393 44 Y HA 0.188 4.813 4.550 0.125 0.000 0.341 44 Y C -0.343 175.651 175.900 0.157 0.000 0.988 44 Y CA -0.752 57.443 58.100 0.158 0.000 1.078 44 Y CB 3.570 42.084 38.460 0.090 0.000 1.203 44 Y HN 0.591 9.245 8.280 0.623 0.000 0.453 45 S N 2.878 118.672 115.700 0.157 0.000 2.537 45 S HA -0.139 4.338 4.470 0.012 0.000 0.286 45 S C -0.675 173.989 174.600 0.108 0.000 1.299 45 S CA 1.175 59.410 58.200 0.057 0.000 1.067 45 S CB 0.504 63.674 63.200 -0.050 0.000 0.864 45 S HN 0.306 8.646 8.310 0.049 0.000 0.494 46 A N 5.776 128.640 122.820 0.073 0.000 1.780 46 A HA 0.367 4.771 4.320 0.139 0.000 0.208 46 A C -1.600 175.989 177.584 0.008 0.000 1.761 46 A CA 0.364 52.478 52.037 0.128 0.000 1.183 46 A CB 2.452 21.646 19.000 0.324 0.000 1.162 46 A HN -0.129 8.012 8.150 -0.014 0.000 0.472 47 G N -3.133 105.580 108.800 -0.145 0.000 2.706 47 G HA2 0.609 4.581 3.960 -0.192 0.000 0.297 47 G HA3 0.609 4.163 3.960 -0.677 0.000 0.297 47 G C -3.493 171.149 174.900 -0.430 0.000 1.403 47 G CA -0.008 44.873 45.100 -0.364 0.000 0.954 47 G HN -0.609 7.608 8.290 -0.121 0.000 0.500 48 L N 1.533 122.545 121.223 -0.351 0.000 2.540 48 L HA 1.050 5.340 4.340 -0.413 -0.198 0.256 48 L C -2.489 174.264 176.870 -0.195 0.000 1.001 48 L CA -0.552 54.095 54.840 -0.323 0.000 0.843 48 L CB 4.939 46.827 42.059 -0.286 0.000 1.436 48 L HN 0.006 8.017 8.230 -0.249 0.070 0.410 49 A N 0.029 122.731 122.820 -0.196 0.000 2.588 49 A HA 0.627 5.096 4.320 -0.035 -0.170 0.290 49 A C -2.155 175.364 177.584 -0.109 0.000 1.136 49 A CA -0.607 51.381 52.037 -0.082 0.000 0.681 49 A CB 3.111 22.121 19.000 0.017 0.000 1.282 49 A HN 0.839 8.751 8.150 -0.272 0.075 0.421 50 S N -2.830 112.850 115.700 -0.035 0.000 2.548 50 S HA 0.225 4.799 4.470 -0.059 -0.139 0.278 50 S C -1.638 172.987 174.600 0.042 0.000 1.150 50 S CA 0.011 58.184 58.200 -0.045 0.000 0.907 50 S CB 3.304 66.426 63.200 -0.130 0.000 1.108 50 S HN 0.218 8.538 8.310 0.016 0.000 0.459 51 N N 2.398 121.146 118.700 0.080 0.000 2.321 51 N HA 0.268 5.058 4.740 0.082 0.000 0.242 51 N C -0.962 174.618 175.510 0.116 0.000 1.141 51 N CA -0.385 52.725 53.050 0.100 0.000 0.864 51 N CB 1.315 39.871 38.487 0.115 0.000 1.100 51 N HN 0.692 8.998 8.380 0.083 0.123 0.510 52 S N -1.588 114.187 115.700 0.125 0.000 2.638 52 S HA 0.235 4.819 4.470 0.190 0.000 0.298 52 S C 0.119 174.794 174.600 0.125 0.000 1.111 52 S CA -1.659 56.649 58.200 0.180 0.000 1.027 52 S CB 1.931 65.293 63.200 0.271 0.000 1.064 52 S HN -0.334 7.947 8.310 0.091 0.084 0.525 53 S N 3.777 119.520 115.700 0.070 0.000 2.475 53 S HA 0.155 4.611 4.470 -0.025 0.000 0.224 53 S C 0.586 175.174 174.600 -0.020 0.000 1.042 53 S CA 2.373 60.537 58.200 -0.059 0.000 0.935 53 S CB 0.587 63.633 63.200 -0.257 0.000 0.801 53 S HN 0.451 8.816 8.310 0.091 0.000 0.509 54 W N -0.150 121.212 121.300 0.103 0.000 2.630 54 W HA 0.020 4.702 4.660 0.036 0.000 0.271 54 W C 0.938 177.485 176.519 0.046 0.000 1.244 54 W CA 1.013 58.394 57.345 0.061 0.000 1.353 54 W CB 0.515 30.007 29.460 0.053 0.000 1.080 54 W HN -0.653 7.692 8.180 0.275 0.000 0.594 55 F N -1.449 118.615 119.950 0.191 0.000 2.259 55 F HA -0.201 4.354 4.527 0.047 0.000 0.298 55 F C 1.589 177.410 175.800 0.034 0.000 1.088 55 F CA 3.106 61.145 58.000 0.065 0.000 1.358 55 F CB 0.687 39.686 39.000 -0.001 0.000 1.040 55 F HN 0.445 9.022 8.300 0.462 0.000 0.505 56 R N -0.918 119.755 120.500 0.287 0.000 2.127 56 R HA -0.357 4.219 4.340 0.167 -0.135 0.238 56 R C 1.483 177.845 176.300 0.104 0.000 1.134 56 R CA 2.971 59.168 56.100 0.162 0.000 0.975 56 R CB -1.059 29.299 30.300 0.096 0.000 0.865 56 R HN -0.208 8.225 8.270 0.272 0.000 0.447 57 E N -2.073 118.187 120.200 0.100 0.000 2.265 57 E HA -0.219 4.160 4.350 0.049 0.000 0.196 57 E C 1.211 177.823 176.600 0.021 0.000 0.996 57 E CA 2.357 58.794 56.400 0.061 0.000 0.832 57 E CB -0.450 29.303 29.700 0.089 0.000 0.756 57 E HN -0.253 8.166 8.360 0.137 0.022 0.491 58 K N -3.092 117.309 120.400 0.001 0.000 2.354 58 K HA 0.008 4.302 4.320 -0.042 0.000 0.194 58 K C 1.818 178.421 176.600 0.005 0.000 1.045 58 K CA 0.564 56.821 56.287 -0.050 0.000 1.026 58 K CB 0.507 32.880 32.500 -0.211 0.000 0.866 58 K HN -0.155 7.940 8.250 0.034 0.176 0.530 59 K N 0.359 120.810 120.400 0.086 0.000 2.211 59 K HA -0.201 4.171 4.320 0.086 0.000 0.203 59 K C 1.997 178.541 176.600 -0.092 0.000 1.050 59 K CA 2.578 58.898 56.287 0.055 0.000 0.945 59 K CB -0.240 32.308 32.500 0.081 0.000 0.732 59 K HN -0.129 8.079 8.250 0.130 0.119 0.451 60 A N -2.889 119.879 122.820 -0.087 0.000 2.239 60 A HA -0.111 4.077 4.320 -0.221 0.000 0.209 60 A C -0.398 177.049 177.584 -0.229 0.000 1.171 60 A CA 1.538 53.480 52.037 -0.158 0.000 0.768 60 A CB -0.388 18.568 19.000 -0.074 0.000 0.790 60 A HN -0.483 7.620 8.150 -0.031 0.028 0.478 61 V N -9.987 109.832 119.914 -0.160 0.000 3.276 61 V HA 0.275 4.387 4.120 -0.014 0.000 0.319 61 V C -1.585 174.481 176.094 -0.047 0.000 1.427 61 V CA -1.291 60.975 62.300 -0.058 0.000 1.102 61 V CB 0.587 32.444 31.823 0.057 0.000 1.020 61 V HN -0.692 7.238 8.190 -0.106 0.196 0.456 62 L N -1.386 119.697 121.223 -0.233 0.000 2.301 62 L HA 0.424 4.807 4.340 0.071 0.000 0.278 62 L C -0.899 175.771 176.870 -0.334 0.000 1.022 62 L CA -0.847 53.913 54.840 -0.134 0.000 0.854 62 L CB -0.634 41.377 42.059 -0.078 0.000 1.226 62 L HN -0.826 7.161 8.230 -0.311 0.056 0.429 63 Y N 2.032 122.220 120.300 -0.187 0.000 2.486 63 Y HA 0.010 4.434 4.550 -0.211 0.000 0.356 63 Y C 0.619 176.182 175.900 -0.561 0.000 1.330 63 Y CA -1.730 56.203 58.100 -0.278 0.000 1.557 63 Y CB 1.097 39.492 38.460 -0.108 0.000 1.647 63 Y HN -0.433 8.043 8.280 0.327 0.000 0.585 64 M N 1.095 120.551 119.600 -0.241 0.000 2.243 64 M HA -0.344 3.993 4.480 -0.239 0.000 0.309 64 M C -0.557 175.322 176.300 -0.702 0.000 1.050 64 M CA 1.589 56.704 55.300 -0.309 0.000 1.139 64 M CB -0.111 32.442 32.600 -0.078 0.000 1.457 64 M HN 0.485 8.773 8.290 -0.003 0.000 0.440 65 C N -1.506 117.560 119.300 -0.391 0.000 3.279 65 C HA 0.139 4.548 4.460 -0.084 0.000 0.362 65 C C -2.678 172.217 174.990 -0.158 0.000 1.706 65 C CA -1.583 57.272 59.018 -0.272 0.000 1.128 65 C CB 1.786 29.307 27.740 -0.365 0.000 1.990 65 C HN -0.025 8.065 8.230 -0.234 0.000 0.416 66 K N -0.192 120.148 120.400 -0.100 0.000 2.270 66 K HA 0.450 4.592 4.320 -0.298 0.000 0.255 66 K C -1.344 175.205 176.600 -0.085 0.000 0.936 66 K CA -1.278 54.909 56.287 -0.167 0.000 0.809 66 K CB 2.913 35.322 32.500 -0.152 0.000 1.131 66 K HN 0.224 8.464 8.250 -0.015 0.000 0.427 67 T N 5.447 119.963 114.554 -0.064 0.000 2.937 67 T HA 0.499 4.996 4.350 -0.027 -0.163 0.297 67 T C -1.771 172.925 174.700 -0.007 0.000 0.991 67 T CA -0.669 61.428 62.100 -0.005 0.000 0.990 67 T CB 2.057 70.990 68.868 0.109 0.000 0.991 67 T HN -0.063 8.112 8.240 -0.108 0.000 0.440 68 V N 6.946 126.835 119.914 -0.043 0.000 2.709 68 V HA 0.397 4.665 4.120 0.043 -0.122 0.308 68 V C -2.721 173.334 176.094 -0.065 0.000 1.062 68 V CA -1.751 60.535 62.300 -0.023 0.000 0.901 68 V CB 3.658 35.465 31.823 -0.028 0.000 1.003 68 V HN 0.627 8.783 8.190 -0.056 0.000 0.425 69 V N 7.161 127.049 119.914 -0.044 0.000 2.350 69 V HA 0.648 4.908 4.120 -0.110 -0.206 0.285 69 V C -2.417 173.663 176.094 -0.025 0.000 1.014 69 V CA -2.612 59.638 62.300 -0.084 0.000 0.831 69 V CB 2.844 34.564 31.823 -0.171 0.000 1.000 69 V HN 0.946 9.053 8.190 0.049 0.112 0.433 70 A N 8.514 131.316 122.820 -0.031 0.000 2.346 70 A HA 0.791 5.113 4.320 0.003 0.000 0.313 70 A C -3.290 174.291 177.584 -0.005 0.000 1.140 70 A CA -3.593 48.438 52.037 -0.010 0.000 0.826 70 A CB 1.471 20.463 19.000 -0.012 0.000 1.332 70 A HN 0.958 9.079 8.150 -0.047 0.000 0.457 71 P HA 0.076 4.702 4.420 0.026 -0.191 0.267 71 P C -0.593 176.715 177.300 0.013 0.000 1.209 71 P CA -0.463 62.648 63.100 0.019 0.000 0.763 71 P CB 0.017 31.732 31.700 0.025 0.000 0.816 72 S N 3.210 118.919 115.700 0.016 0.000 2.572 72 S HA -0.147 4.327 4.470 0.007 0.000 0.279 72 S C 1.775 176.387 174.600 0.020 0.000 1.341 72 S CA -0.190 58.018 58.200 0.015 0.000 1.043 72 S CB 0.710 63.923 63.200 0.020 0.000 0.887 72 S HN -0.195 8.067 8.310 0.020 0.061 0.516 73 T N 4.183 118.747 114.554 0.016 0.000 2.897 73 T HA -0.280 4.080 4.350 0.016 0.000 0.271 73 T C 0.266 174.979 174.700 0.021 0.000 1.084 73 T CA 2.790 64.900 62.100 0.017 0.000 1.123 73 T CB -0.140 68.736 68.868 0.014 0.000 0.865 73 T HN 0.475 8.722 8.240 0.013 0.000 0.496 74 E N -0.727 119.488 120.200 0.025 0.000 2.368 74 E HA 0.070 4.436 4.350 0.027 0.000 0.188 74 E C 0.074 176.695 176.600 0.035 0.000 1.061 74 E CA -0.714 55.703 56.400 0.029 0.000 0.933 74 E CB -1.081 28.638 29.700 0.032 0.000 1.091 74 E HN -0.272 8.052 8.360 0.025 0.050 0.458 75 G N -0.070 108.751 108.800 0.036 0.000 2.385 75 G HA2 -0.300 3.685 3.960 0.041 0.000 0.294 75 G HA3 -0.300 3.686 3.960 0.043 0.000 0.294 75 G C -0.976 173.957 174.900 0.054 0.000 1.070 75 G CA 0.291 45.417 45.100 0.043 0.000 1.172 75 G HN -0.142 7.991 8.290 0.031 0.176 0.516 76 G N -0.750 108.082 108.800 0.053 0.000 3.319 76 G HA2 0.461 4.471 3.960 0.084 0.000 0.158 76 G HA3 0.461 4.459 3.960 0.064 0.000 0.158 76 G C -2.159 172.771 174.900 0.050 0.000 1.205 76 G CA 0.038 45.177 45.100 0.064 0.000 1.252 76 G HN -0.623 7.693 8.290 0.043 0.000 0.668 77 L N -1.162 120.078 121.223 0.028 0.000 2.434 77 L HA 0.266 4.729 4.340 -0.001 -0.124 0.260 77 L C -1.974 174.876 176.870 -0.034 0.000 0.983 77 L CA -0.047 54.786 54.840 -0.011 0.000 0.820 77 L CB 4.370 46.398 42.059 -0.051 0.000 1.361 77 L HN -0.126 8.125 8.230 0.035 0.000 0.410 78 N N 1.430 120.098 118.700 -0.053 0.000 2.549 78 N HA 0.541 5.443 4.740 -0.070 -0.205 0.281 78 N C -2.159 173.291 175.510 -0.101 0.000 1.084 78 N CA 0.075 53.086 53.050 -0.065 0.000 0.862 78 N CB 3.198 41.665 38.487 -0.033 0.000 1.333 78 N HN 0.850 9.106 8.380 -0.049 0.094 0.523 79 L N 7.330 128.459 121.223 -0.157 0.000 2.255 79 L HA 0.621 5.051 4.340 -0.163 -0.187 0.289 79 L C -1.439 175.348 176.870 -0.138 0.000 1.046 79 L CA -1.570 53.159 54.840 -0.185 0.000 0.816 79 L CB 1.732 43.618 42.059 -0.288 0.000 1.197 79 L HN 0.980 9.011 8.230 -0.180 0.091 0.427 80 T N 11.015 125.512 114.554 -0.095 0.000 2.744 80 T HA 0.290 4.716 4.350 -0.062 -0.114 0.291 80 T C -0.685 173.983 174.700 -0.053 0.000 0.957 80 T CA 0.588 62.650 62.100 -0.063 0.000 1.002 80 T CB 0.947 69.789 68.868 -0.043 0.000 0.919 80 T HN 1.154 9.340 8.240 -0.091 0.000 0.468 81 S N 7.101 122.777 115.700 -0.040 0.000 2.608 81 S HA 0.757 5.349 4.470 -0.023 -0.136 0.291 81 S C -1.026 173.579 174.600 0.008 0.000 1.146 81 S CA -0.222 57.967 58.200 -0.019 0.000 1.043 81 S CB 2.325 65.514 63.200 -0.018 0.000 1.037 81 S HN 0.796 8.964 8.310 -0.041 0.118 0.520 82 T N 4.053 118.626 114.554 0.032 0.000 3.435 82 T HA 0.276 4.841 4.350 0.070 -0.173 0.344 82 T C -2.656 172.146 174.700 0.169 0.000 1.211 82 T CA -0.033 62.108 62.100 0.069 0.000 1.104 82 T CB 1.472 70.358 68.868 0.030 0.000 1.196 82 T HN 0.316 8.569 8.240 0.022 0.000 0.471 83 F N 9.156 129.093 119.950 -0.021 0.000 2.617 83 F HA 0.440 4.955 4.527 -0.020 0.000 0.325 83 F C -3.141 172.653 175.800 -0.011 0.000 1.179 83 F CA -2.047 55.945 58.000 -0.013 0.000 0.965 83 F CB 3.913 42.916 39.000 0.005 0.000 1.232 83 F HN 1.085 9.367 8.300 0.183 0.127 0.461 84 L N 8.573 129.650 121.223 -0.243 0.000 2.307 84 L HA 0.230 4.401 4.340 -0.282 0.000 0.284 84 L C -0.206 176.348 176.870 -0.527 0.000 1.023 84 L CA -0.615 54.033 54.840 -0.320 0.000 0.810 84 L CB 1.581 43.561 42.059 -0.132 0.000 1.231 84 L HN 0.136 8.360 8.230 -0.011 0.000 0.423 85 R N 2.315 122.545 120.500 -0.450 0.000 3.618 85 R HA -0.449 3.877 4.340 -0.286 -0.158 0.580 85 R C -1.185 174.778 176.300 -0.561 0.000 0.243 85 R CA 1.562 57.435 56.100 -0.379 0.000 1.793 85 R CB 0.265 30.431 30.300 -0.224 0.000 0.969 85 R HN 0.280 8.342 8.270 -0.347 0.000 0.583 86 K N -2.202 118.010 120.400 -0.314 0.000 5.384 86 K HA -0.396 4.027 4.320 -0.164 -0.201 0.808 86 K C -0.139 176.363 176.600 -0.164 0.000 1.522 86 K CA 0.289 56.444 56.287 -0.221 0.000 1.573 86 K CB -2.077 30.363 32.500 -0.099 0.000 2.342 86 K HN 0.204 8.319 8.250 -0.224 0.000 0.297 87 N N -2.469 116.159 118.700 -0.120 0.000 2.568 87 N HA -0.550 4.173 4.740 -0.028 0.000 0.218 87 N C -1.810 173.710 175.510 0.018 0.000 0.244 87 N CA 2.815 55.852 53.050 -0.022 0.000 4.081 87 N CB -0.699 37.815 38.487 0.046 0.000 0.872 87 N HN 0.422 8.726 8.380 -0.127 0.000 0.235 88 Q N 0.566 120.386 119.800 0.034 0.000 2.353 88 Q HA 0.069 4.392 4.340 -0.029 0.000 0.275 88 Q C -2.065 173.868 176.000 -0.113 0.000 1.029 88 Q CA -0.796 55.016 55.803 0.016 0.000 0.848 88 Q CB 4.299 33.113 28.738 0.127 0.000 1.390 88 Q HN 0.125 8.364 8.270 0.074 0.075 0.401 89 A N 2.841 125.584 122.820 -0.128 0.000 2.260 89 A HA 0.204 4.456 4.320 -0.362 -0.150 0.314 89 A C -1.072 176.505 177.584 -0.012 0.000 1.257 89 A CA -1.238 50.696 52.037 -0.172 0.000 0.871 89 A CB 1.073 19.971 19.000 -0.171 0.000 1.166 89 A HN 0.167 8.268 8.150 -0.081 0.000 0.522 90 E N 3.199 123.448 120.200 0.082 0.000 2.263 90 E HA 0.308 4.691 4.350 0.056 0.000 0.264 90 E C -1.188 175.454 176.600 0.069 0.000 0.923 90 E CA -1.993 54.466 56.400 0.098 0.000 0.802 90 E CB 3.818 33.613 29.700 0.157 0.000 1.228 90 E HN 0.431 8.757 8.360 0.132 0.113 0.417 91 T N 1.221 115.798 114.554 0.039 0.000 3.706 91 T HA 0.279 4.825 4.350 0.027 -0.180 0.292 91 T C -1.328 173.377 174.700 0.009 0.000 0.693 91 T CA -0.221 61.892 62.100 0.021 0.000 1.126 91 T CB 0.541 69.413 68.868 0.007 0.000 1.043 91 T HN 0.255 8.515 8.240 0.033 0.000 0.501 92 K N 4.277 124.681 120.400 0.006 0.000 2.283 92 K HA 0.551 4.870 4.320 -0.001 0.000 0.257 92 K C -2.171 174.419 176.600 -0.017 0.000 1.066 92 K CA -2.090 54.196 56.287 -0.002 0.000 0.891 92 K CB 4.210 36.711 32.500 0.002 0.000 1.438 92 K HN 0.210 8.466 8.250 0.010 0.000 0.464 93 I N -1.318 119.240 120.570 -0.021 0.000 2.741 93 I HA 0.453 4.787 4.170 -0.065 -0.203 0.288 93 I C -2.130 173.964 176.117 -0.038 0.000 1.482 93 I CA -0.817 60.458 61.300 -0.041 0.000 1.050 93 I CB 3.280 41.261 38.000 -0.031 0.000 1.388 93 I HN 0.104 8.308 8.210 -0.009 0.000 0.428 94 M N 6.895 126.441 119.600 -0.089 0.000 2.598 94 M HA 0.515 5.012 4.480 0.028 0.000 0.317 94 M C -2.311 173.947 176.300 -0.069 0.000 1.179 94 M CA -1.304 53.956 55.300 -0.067 0.000 0.936 94 M CB 4.172 36.636 32.600 -0.226 0.000 1.713 94 M HN 0.819 8.920 8.290 -0.136 0.108 0.460 95 V N 2.545 122.481 119.914 0.036 0.000 2.334 95 V HA 0.423 4.800 4.120 -0.014 -0.265 0.281 95 V C -1.422 174.732 176.094 0.099 0.000 1.016 95 V CA -0.738 61.584 62.300 0.037 0.000 0.832 95 V CB 0.429 32.285 31.823 0.054 0.000 0.999 95 V HN 0.566 8.827 8.190 0.118 0.000 0.439 96 L N 6.565 127.804 121.223 0.027 0.000 2.275 96 L HA 0.424 5.089 4.340 0.206 -0.201 0.288 96 L C -1.253 175.667 176.870 0.082 0.000 1.046 96 L CA -0.994 53.886 54.840 0.066 0.000 0.805 96 L CB 0.809 42.803 42.059 -0.108 0.000 1.193 96 L HN 0.449 8.545 8.230 -0.043 0.109 0.426 97 Q N 2.348 122.237 119.800 0.148 0.000 2.325 97 Q HA 0.514 4.939 4.340 0.143 0.000 0.270 97 Q C -2.465 173.671 176.000 0.226 0.000 1.020 97 Q CA -3.551 52.345 55.803 0.155 0.000 0.785 97 Q CB 3.501 32.304 28.738 0.109 0.000 1.259 97 Q HN 1.106 9.364 8.270 0.177 0.119 0.452 98 P HA -0.120 4.555 4.420 0.235 -0.114 0.267 98 P C -1.515 175.816 177.300 0.053 0.000 1.201 98 P CA 0.372 63.602 63.100 0.217 0.000 0.775 98 P CB 0.295 32.114 31.700 0.197 0.000 0.854 99 A N 3.448 126.234 122.820 -0.058 0.000 2.569 99 A HA 0.263 4.588 4.320 0.007 0.000 0.282 99 A C -0.508 177.074 177.584 -0.004 0.000 1.165 99 A CA -0.677 51.346 52.037 -0.023 0.000 0.747 99 A CB 1.131 20.105 19.000 -0.044 0.000 1.215 99 A HN 0.746 8.685 8.150 -0.199 0.092 0.431 100 G N 3.853 112.658 108.800 0.007 0.000 2.675 100 G HA2 -0.410 3.559 3.960 0.015 0.000 0.312 100 G HA3 -0.410 3.566 3.960 0.027 0.000 0.312 100 G C -0.018 174.877 174.900 -0.009 0.000 1.186 100 G CA 0.828 45.936 45.100 0.012 0.000 0.965 100 G HN 0.371 8.668 8.290 0.012 0.000 0.548 101 A N 3.268 126.080 122.820 -0.014 0.000 2.492 101 A HA 0.175 4.486 4.320 -0.016 0.000 0.236 101 A C -0.305 177.219 177.584 -0.099 0.000 1.078 101 A CA -1.776 50.238 52.037 -0.038 0.000 0.773 101 A CB -0.276 18.688 19.000 -0.060 0.000 1.023 101 A HN 0.055 8.210 8.150 0.007 0.000 0.504 102 P HA -0.140 4.259 4.420 -0.035 0.000 0.216 102 P C 0.396 177.544 177.300 -0.254 0.000 1.153 102 P CA 1.485 64.563 63.100 -0.037 0.000 0.848 102 P CB 0.395 32.190 31.700 0.159 0.000 0.787 103 G N -3.683 105.037 108.800 -0.133 0.000 3.530 103 G HA2 -0.091 3.803 3.960 -0.110 0.000 0.269 103 G HA3 -0.091 3.882 3.960 0.022 0.000 0.269 103 G C -1.832 172.986 174.900 -0.137 0.000 1.314 103 G CA -0.479 44.553 45.100 -0.113 0.000 1.441 103 G HN 0.276 8.541 8.290 -0.040 0.000 0.595 104 H N 1.063 119.678 119.070 -0.758 0.000 3.149 104 H HA 0.794 5.441 4.556 -0.172 -0.194 0.334 104 H C -2.235 172.696 175.328 -0.662 0.000 1.000 104 H CA -0.738 55.029 56.048 -0.468 0.000 1.415 104 H CB 2.021 31.650 29.762 -0.222 0.000 1.819 104 H HN -0.719 6.844 8.280 -1.008 0.112 0.486 105 Y N 1.506 121.716 120.300 -0.150 0.000 2.728 105 Y HA 0.629 5.278 4.550 -0.083 -0.148 0.330 105 Y C -1.626 174.210 175.900 -0.106 0.000 1.234 105 Y CA -2.500 55.541 58.100 -0.097 0.000 1.070 105 Y CB 3.518 41.961 38.460 -0.027 0.000 1.300 105 Y HN 1.075 9.400 8.280 0.074 0.000 0.467 106 T N -2.619 112.041 114.554 0.177 0.000 2.900 106 T HA 0.564 5.073 4.350 0.094 -0.102 0.303 106 T C -2.127 172.690 174.700 0.195 0.000 1.142 106 T CA -1.581 60.583 62.100 0.107 0.000 1.007 106 T CB 3.389 72.261 68.868 0.008 0.000 1.156 106 T HN 0.692 8.957 8.240 0.221 0.108 0.490 107 Y N -1.369 118.994 120.300 0.105 0.000 2.358 107 Y HA 0.800 5.541 4.550 0.046 -0.163 0.324 107 Y C -1.540 174.422 175.900 0.103 0.000 1.123 107 Y CA -2.216 55.921 58.100 0.063 0.000 1.067 107 Y CB 2.342 40.794 38.460 -0.013 0.000 1.230 107 Y HN -0.119 7.958 8.280 -0.134 0.123 0.429 108 S N 4.934 120.724 115.700 0.150 0.000 2.714 108 S HA -0.133 4.482 4.470 0.064 -0.106 0.318 108 S C 0.114 174.817 174.600 0.172 0.000 1.219 108 S CA 1.076 59.343 58.200 0.111 0.000 1.175 108 S CB 0.037 63.299 63.200 0.103 0.000 0.961 108 S HN 0.257 8.666 8.310 0.164 0.000 0.518 109 S N 4.305 120.078 115.700 0.123 0.000 2.718 109 S HA 0.440 5.066 4.470 0.259 0.000 0.292 109 S C -2.035 172.659 174.600 0.156 0.000 1.125 109 S CA -2.761 55.556 58.200 0.194 0.000 1.013 109 S CB 0.792 64.133 63.200 0.234 0.000 1.192 109 S HN -0.425 7.943 8.310 0.086 -0.007 0.535 110 P HA 0.135 4.576 4.420 0.036 0.000 0.282 110 P C -1.069 176.206 177.300 -0.041 0.000 1.262 110 P CA 0.566 63.669 63.100 0.005 0.000 0.773 110 P CB -0.039 31.616 31.700 -0.074 0.000 0.879 111 H N 3.017 122.127 119.070 0.068 0.000 6.124 111 H HA -0.037 4.547 4.556 0.047 0.000 0.831 111 H C 0.063 175.420 175.328 0.048 0.000 1.878 111 H CA -0.089 56.000 56.048 0.069 0.000 1.380 111 H CB 0.615 30.454 29.762 0.128 0.000 4.596 111 H HN 0.522 8.861 8.280 0.098 0.000 0.676 112 S N -1.480 114.303 115.700 0.138 0.000 3.686 112 S HA -0.319 4.188 4.470 0.061 0.000 0.247 112 S C 0.659 175.305 174.600 0.077 0.000 1.674 112 S CA 2.335 60.586 58.200 0.086 0.000 3.746 112 S CB -0.969 62.275 63.200 0.074 0.000 0.692 112 S HN 0.256 8.628 8.310 0.104 0.000 0.466 113 G N 1.464 110.313 108.800 0.083 0.000 2.985 113 G HA2 0.019 4.008 3.960 0.049 0.000 0.209 113 G HA3 0.019 4.007 3.960 0.048 0.000 0.209 113 G C -1.311 173.634 174.900 0.075 0.000 1.165 113 G CA -0.125 45.013 45.100 0.062 0.000 0.776 113 G HN -0.345 7.956 8.290 0.096 0.046 0.541 114 S N 0.350 116.117 115.700 0.112 0.000 3.371 114 S HA -0.386 4.296 4.470 0.167 -0.112 0.353 114 S C -1.207 173.448 174.600 0.092 0.000 0.849 114 S CA 1.018 59.291 58.200 0.122 0.000 1.356 114 S CB -0.901 62.358 63.200 0.099 0.000 1.217 114 S HN -0.221 8.089 8.310 0.135 0.081 0.559 115 I N 2.498 123.133 120.570 0.108 0.000 2.499 115 I HA 0.199 4.377 4.170 0.013 0.000 0.288 115 I C -1.789 174.338 176.117 0.016 0.000 1.048 115 I CA -1.561 59.761 61.300 0.036 0.000 1.062 115 I CB 2.643 40.643 38.000 0.000 0.000 1.238 115 I HN 0.214 8.533 8.210 0.182 0.000 0.426 116 H N 5.610 124.545 119.070 -0.224 0.000 3.046 116 H HA 0.235 4.687 4.556 -0.173 0.000 0.361 116 H C -1.733 173.419 175.328 -0.293 0.000 1.235 116 H CA 0.013 55.833 56.048 -0.380 0.000 1.146 116 H CB 4.505 33.573 29.762 -1.158 0.000 1.859 116 H HN 0.357 8.591 8.280 -0.076 0.000 0.548 117 S N 2.284 117.930 115.700 -0.089 0.000 2.541 117 S HA 0.772 5.416 4.470 -0.011 -0.181 0.280 117 S C -1.943 172.770 174.600 0.189 0.000 1.112 117 S CA -1.261 56.933 58.200 -0.010 0.000 0.925 117 S CB 2.958 66.080 63.200 -0.130 0.000 1.067 117 S HN 0.145 8.296 8.310 -0.264 0.000 0.479 118 V N -2.251 117.793 119.914 0.216 0.000 2.925 118 V HA 1.036 5.563 4.120 0.317 -0.217 0.311 118 V C -2.362 173.951 176.094 0.365 0.000 1.104 118 V CA -2.772 59.714 62.300 0.311 0.000 0.954 118 V CB 3.801 35.798 31.823 0.289 0.000 1.022 118 V HN 1.051 9.206 8.190 0.141 0.119 0.427 119 S N 1.994 117.904 115.700 0.350 0.000 2.541 119 S HA 0.460 5.222 4.470 0.369 -0.071 0.280 119 S C -1.567 173.192 174.600 0.266 0.000 1.112 119 S CA -2.266 56.137 58.200 0.339 0.000 0.925 119 S CB 2.796 66.180 63.200 0.307 0.000 1.067 119 S HN 0.692 9.093 8.310 0.333 0.109 0.479 120 V N 7.219 127.249 119.914 0.194 0.000 2.356 120 V HA 0.048 4.248 4.120 0.133 0.000 0.258 120 V C 0.830 177.052 176.094 0.214 0.000 1.065 120 V CA -0.906 61.481 62.300 0.145 0.000 0.935 120 V CB -0.725 31.128 31.823 0.050 0.000 1.061 120 V HN 0.647 8.836 8.190 0.182 0.110 0.484 121 V N 3.740 123.826 119.914 0.286 0.000 3.217 121 V HA -0.009 4.418 4.120 0.276 -0.141 0.264 121 V C 0.264 176.556 176.094 0.329 0.000 1.135 121 V CA 1.440 63.947 62.300 0.344 0.000 1.142 121 V CB 0.405 32.524 31.823 0.493 0.000 0.754 121 V HN 0.290 8.686 8.190 0.344 0.000 0.484 122 E N -0.157 120.184 120.200 0.235 0.000 2.879 122 E HA 0.011 4.498 4.350 0.228 0.000 0.286 122 E C -1.938 174.815 176.600 0.254 0.000 1.111 122 E CA -0.114 56.406 56.400 0.199 0.000 2.053 122 E CB 2.009 31.739 29.700 0.051 0.000 2.152 122 E HN -0.507 7.936 8.360 0.227 0.053 1.073 123 A N -0.861 122.093 122.820 0.223 0.000 2.433 123 A HA -0.342 4.149 4.320 0.285 0.000 0.685 123 A C -1.494 176.421 177.584 0.552 0.000 0.139 123 A CA 1.053 53.285 52.037 0.326 0.000 0.035 123 A CB -0.422 18.640 19.000 0.102 0.000 3.969 123 A HN 0.107 8.350 8.150 0.155 0.000 0.547 124 N N 2.506 121.574 118.700 0.613 0.000 2.362 124 N HA 0.255 5.233 4.740 0.397 0.000 0.299 124 N C -0.694 175.003 175.510 0.313 0.000 1.170 124 N CA -1.830 51.483 53.050 0.439 0.000 0.825 124 N CB 1.894 40.561 38.487 0.301 0.000 1.299 124 N HN 0.088 8.844 8.380 0.625 0.000 0.502 125 Y N 0.696 121.002 120.300 0.010 0.000 2.377 125 Y HA -0.148 4.114 4.550 -0.480 0.000 0.330 125 Y C -0.166 175.691 175.900 -0.073 0.000 1.108 125 Y CA 2.343 60.331 58.100 -0.186 0.000 1.308 125 Y CB 0.473 38.840 38.460 -0.155 0.000 1.216 125 Y HN 0.126 8.593 8.280 0.312 0.000 0.518 126 D N -0.388 119.937 120.400 -0.125 0.000 3.068 126 D HA -0.359 4.213 4.640 -0.113 0.000 0.219 126 D C -0.925 175.418 176.300 0.073 0.000 1.175 126 D CA 2.280 56.264 54.000 -0.028 0.000 0.942 126 D CB -1.354 39.471 40.800 0.041 0.000 1.127 126 D HN 0.524 8.606 8.370 -0.480 0.000 0.404 127 E N -2.380 117.923 120.200 0.171 0.000 2.192 127 E HA 0.091 4.552 4.350 0.185 0.000 0.196 127 E C -1.361 175.491 176.600 0.420 0.000 0.922 127 E CA 0.409 56.956 56.400 0.246 0.000 0.924 127 E CB 2.312 32.154 29.700 0.237 0.000 0.911 127 E HN -0.394 7.971 8.360 0.175 0.099 0.478 128 Y N -4.444 116.080 120.300 0.374 0.000 2.687 128 Y HA -0.044 4.914 4.550 0.680 0.000 0.338 128 Y C -2.757 173.421 175.900 0.463 0.000 1.189 128 Y CA 0.048 58.425 58.100 0.463 0.000 1.097 128 Y CB 3.781 42.396 38.460 0.259 0.000 1.342 128 Y HN -0.276 8.450 8.280 0.530 -0.128 0.461 129 A N 1.671 124.565 122.820 0.123 0.000 2.343 129 A HA 0.579 4.878 4.320 -0.036 0.000 0.316 129 A C -3.013 174.539 177.584 -0.054 0.000 1.104 129 A CA -1.643 50.274 52.037 -0.200 0.000 0.768 129 A CB 3.152 21.555 19.000 -0.994 0.000 1.213 129 A HN 0.632 8.436 8.150 -0.577 0.000 0.456 130 L N 2.891 124.097 121.223 -0.028 0.000 2.386 130 L HA 1.182 5.656 4.340 -0.085 -0.186 0.271 130 L C -2.323 174.519 176.870 -0.047 0.000 0.993 130 L CA -1.341 53.486 54.840 -0.021 0.000 0.819 130 L CB 3.224 45.316 42.059 0.056 0.000 1.294 130 L HN 0.306 8.493 8.230 -0.073 0.000 0.414 131 L N 2.137 123.298 121.223 -0.103 0.000 2.434 131 L HA 0.534 5.037 4.340 0.095 -0.106 0.260 131 L C -2.772 174.061 176.870 -0.062 0.000 0.983 131 L CA -0.423 54.403 54.840 -0.023 0.000 0.820 131 L CB 5.432 47.433 42.059 -0.096 0.000 1.361 131 L HN 0.678 8.774 8.230 -0.223 0.000 0.410 132 F N 4.077 124.064 119.950 0.061 0.000 2.449 132 F HA 0.725 5.479 4.527 0.072 -0.183 0.342 132 F C -0.951 174.938 175.800 0.147 0.000 1.127 132 F CA -1.589 56.469 58.000 0.098 0.000 0.975 132 F CB 2.772 41.844 39.000 0.121 0.000 1.146 132 F HN 0.774 9.290 8.300 0.361 0.000 0.444 133 S N 5.902 121.777 115.700 0.292 0.000 2.448 133 S HA 0.632 5.531 4.470 0.411 -0.182 0.320 133 S C -0.935 173.902 174.600 0.394 0.000 1.071 133 S CA -0.771 57.685 58.200 0.426 0.000 1.113 133 S CB 0.777 64.309 63.200 0.554 0.000 0.972 133 S HN 0.710 8.997 8.310 0.163 0.121 0.465 134 R N 5.709 126.330 120.500 0.201 0.000 2.637 134 R HA 0.593 5.178 4.340 0.112 -0.177 0.291 134 R C -1.266 174.825 176.300 -0.350 0.000 0.963 134 R CA -1.826 54.276 56.100 0.003 0.000 0.901 134 R CB 4.186 34.498 30.300 0.018 0.000 1.160 134 R HN 0.778 9.079 8.270 0.199 0.089 0.457 135 G N 2.512 110.831 108.800 -0.801 0.000 2.557 135 G HA2 0.361 3.912 3.960 -0.681 0.000 0.310 135 G HA3 0.361 3.281 3.960 -1.734 0.000 0.310 135 G C -2.817 171.514 174.900 -0.948 0.000 1.328 135 G CA -0.656 43.770 45.100 -1.123 0.000 0.945 135 G HN 0.919 8.581 8.290 -0.851 0.118 0.494 136 T N 2.292 116.543 114.554 -0.505 0.000 2.912 136 T HA 0.193 4.315 4.350 -0.380 0.000 0.326 136 T C -0.579 173.976 174.700 -0.242 0.000 1.080 136 T CA -1.366 60.532 62.100 -0.337 0.000 1.000 136 T CB 0.072 68.814 68.868 -0.210 0.000 1.008 136 T HN 0.092 8.091 8.240 -0.401 0.000 0.473 137 K N 7.822 128.083 120.400 -0.232 0.000 2.400 137 K HA 0.307 4.552 4.320 -0.126 0.000 0.246 137 K C 1.070 177.603 176.600 -0.112 0.000 0.995 137 K CA -1.353 54.842 56.287 -0.154 0.000 0.840 137 K CB 2.321 34.727 32.500 -0.157 0.000 1.293 137 K HN 0.186 8.270 8.250 -0.276 0.000 0.445 138 G N 1.796 110.549 108.800 -0.078 0.000 2.624 138 G HA2 -0.303 3.628 3.960 -0.048 0.000 0.221 138 G HA3 -0.303 3.631 3.960 -0.043 0.000 0.221 138 G C -1.183 173.688 174.900 -0.048 0.000 1.169 138 G CA 2.128 47.196 45.100 -0.054 0.000 0.771 138 G HN 0.491 8.737 8.290 -0.073 0.000 0.598 139 P HA -0.250 4.163 4.420 -0.012 0.000 0.219 139 P C 0.042 177.335 177.300 -0.011 0.000 1.151 139 P CA 0.515 63.597 63.100 -0.029 0.000 0.850 139 P CB -0.023 31.645 31.700 -0.055 0.000 0.784 140 G N -4.391 104.384 108.800 -0.041 0.000 2.131 140 G HA2 -0.356 3.569 3.960 -0.057 0.000 0.223 140 G HA3 -0.356 3.598 3.960 -0.009 0.000 0.223 140 G C 0.700 175.590 174.900 -0.016 0.000 0.990 140 G CA -0.128 44.952 45.100 -0.032 0.000 0.671 140 G HN 0.150 8.243 8.290 -0.073 0.153 0.521 141 Q N 0.012 119.800 119.800 -0.020 0.000 2.045 141 Q HA -0.318 4.137 4.340 0.191 0.000 0.206 141 Q C 0.483 176.475 176.000 -0.013 0.000 0.991 141 Q CA 1.863 57.712 55.803 0.077 0.000 0.851 141 Q CB 0.226 29.060 28.738 0.161 0.000 0.911 141 Q HN -0.065 8.169 8.270 -0.059 0.000 0.418 142 D N -4.270 115.990 120.400 -0.234 0.000 2.701 142 D HA -0.322 4.233 4.640 -0.344 -0.122 0.235 142 D C -0.968 175.243 176.300 -0.148 0.000 1.155 142 D CA 0.993 54.850 54.000 -0.238 0.000 0.649 142 D CB -1.323 39.409 40.800 -0.113 0.000 1.050 142 D HN -0.224 7.957 8.370 -0.316 0.000 0.425 143 F N -6.176 113.779 119.950 0.008 0.000 2.384 143 F HA 0.350 4.901 4.527 0.039 0.000 0.338 143 F C -1.311 174.488 175.800 -0.002 0.000 1.103 143 F CA -2.259 55.760 58.000 0.031 0.000 1.157 143 F CB 0.979 40.038 39.000 0.098 0.000 1.167 143 F HN -0.799 6.921 8.300 -0.958 0.005 0.529 144 R N 0.070 120.748 120.500 0.297 0.000 2.892 144 R HA 0.430 5.042 4.340 0.252 -0.121 0.265 144 R C -1.018 175.410 176.300 0.213 0.000 1.025 144 R CA -1.615 54.633 56.100 0.245 0.000 0.982 144 R CB 3.922 34.337 30.300 0.191 0.000 1.185 144 R HN 0.191 8.619 8.270 0.263 0.000 0.484 145 M N -0.995 118.730 119.600 0.209 0.000 2.520 145 M HA 0.115 4.679 4.480 -0.020 -0.096 0.280 145 M C -2.355 173.859 176.300 -0.143 0.000 1.232 145 M CA -0.254 55.062 55.300 0.026 0.000 0.892 145 M CB 5.859 38.441 32.600 -0.030 0.000 1.728 145 M HN -0.182 8.207 8.290 0.290 0.075 0.475 146 A N 1.386 123.958 122.820 -0.412 0.000 2.357 146 A HA 0.767 4.472 4.320 -1.298 -0.163 0.295 146 A C -1.919 175.296 177.584 -0.615 0.000 1.121 146 A CA -1.314 50.153 52.037 -0.950 0.000 0.742 146 A CB 3.185 21.429 19.000 -1.261 0.000 1.181 146 A HN 0.542 8.398 8.150 -0.286 0.122 0.454 147 T N 4.971 119.170 114.554 -0.591 0.000 2.797 147 T HA 0.453 4.449 4.350 -0.590 0.000 0.279 147 T C -1.711 172.576 174.700 -0.689 0.000 0.991 147 T CA -1.504 60.218 62.100 -0.630 0.000 0.979 147 T CB 1.694 70.184 68.868 -0.630 0.000 0.943 147 T HN 0.945 8.723 8.240 -0.582 0.112 0.444 148 L N 7.760 128.566 121.223 -0.694 0.000 2.319 148 L HA 0.493 4.877 4.340 -0.152 -0.136 0.281 148 L C -1.174 175.458 176.870 -0.396 0.000 1.005 148 L CA -1.236 53.405 54.840 -0.331 0.000 0.828 148 L CB 1.297 43.165 42.059 -0.318 0.000 1.227 148 L HN 0.971 8.719 8.230 -0.685 0.071 0.415 149 Y N 3.002 123.097 120.300 -0.342 0.000 2.331 149 Y HA 0.325 4.843 4.550 -0.249 -0.117 0.338 149 Y C -0.943 174.238 175.900 -1.197 0.000 0.992 149 Y CA -1.449 56.265 58.100 -0.644 0.000 1.121 149 Y CB 2.020 39.799 38.460 -1.135 0.000 1.184 149 Y HN 1.258 9.251 8.280 -0.299 0.108 0.469 150 S N 1.578 117.149 115.700 -0.214 0.000 2.429 150 S HA 0.386 4.423 4.470 -0.722 0.000 0.302 150 S C -0.475 174.260 174.600 0.225 0.000 1.115 150 S CA -1.449 56.684 58.200 -0.111 0.000 1.095 150 S CB 1.266 64.641 63.200 0.292 0.000 0.987 150 S HN 0.620 9.027 8.310 0.162 0.000 0.474 151 R N 8.622 129.131 120.500 0.015 0.000 2.515 151 R HA 0.150 4.235 4.340 -0.425 0.000 0.294 151 R C -0.863 175.315 176.300 -0.203 0.000 1.021 151 R CA 0.482 56.344 56.100 -0.397 0.000 1.081 151 R CB -0.236 29.489 30.300 -0.959 0.000 1.263 151 R HN 0.772 9.125 8.270 0.137 0.000 0.557 152 T N -5.227 109.280 114.554 -0.078 0.000 3.100 152 T HA -0.017 4.254 4.350 -0.131 0.000 0.255 152 T C -0.067 174.573 174.700 -0.099 0.000 0.893 152 T CA 0.046 62.098 62.100 -0.080 0.000 0.882 152 T CB 1.077 69.945 68.868 -0.000 0.000 1.266 152 T HN -0.663 7.485 8.240 0.002 0.093 0.528 153 Q N -0.220 119.559 119.800 -0.034 0.000 2.454 153 Q HA -0.339 4.027 4.340 0.044 0.000 0.281 153 Q C -1.520 174.499 176.000 0.033 0.000 1.233 153 Q CA 1.006 56.789 55.803 -0.033 0.000 0.818 153 Q CB -0.902 27.712 28.738 -0.206 0.000 1.200 153 Q HN 0.021 8.321 8.270 0.049 0.000 0.447 154 T N -1.756 112.856 114.554 0.097 0.000 2.896 154 T HA 0.187 4.575 4.350 0.063 0.000 0.297 154 T C -1.735 173.034 174.700 0.115 0.000 1.108 154 T CA -1.538 60.614 62.100 0.087 0.000 1.004 154 T CB 1.538 70.445 68.868 0.065 0.000 1.159 154 T HN -0.419 7.912 8.240 0.152 0.000 0.499 155 L N 3.271 124.538 121.223 0.073 0.000 2.278 155 L HA 0.139 4.510 4.340 0.052 0.000 0.287 155 L C -0.935 175.955 176.870 0.034 0.000 1.072 155 L CA -0.513 54.357 54.840 0.049 0.000 0.819 155 L CB 0.154 42.232 42.059 0.031 0.000 1.176 155 L HN 0.235 8.499 8.230 0.057 0.000 0.435 156 K N 6.548 126.953 120.400 0.009 0.000 2.213 156 K HA 0.221 4.558 4.320 0.028 0.000 0.270 156 K C 0.164 176.754 176.600 -0.016 0.000 1.002 156 K CA -1.502 54.787 56.287 0.004 0.000 0.868 156 K CB 1.763 34.266 32.500 0.004 0.000 1.093 156 K HN 0.270 8.504 8.250 -0.025 0.000 0.454 157 D N 6.363 126.762 120.400 -0.002 0.000 2.097 157 D HA -0.368 4.263 4.640 -0.016 0.000 0.195 157 D C 1.331 177.620 176.300 -0.017 0.000 0.989 157 D CA 3.855 57.849 54.000 -0.010 0.000 0.827 157 D CB -0.507 40.291 40.800 -0.003 0.000 0.966 157 D HN 0.705 9.080 8.370 0.009 0.000 0.456 158 E N 0.527 120.722 120.200 -0.008 0.000 2.031 158 E HA -0.303 4.038 4.350 -0.014 0.000 0.193 158 E C 2.408 178.984 176.600 -0.040 0.000 0.994 158 E CA 2.897 59.290 56.400 -0.012 0.000 0.800 158 E CB -0.449 29.260 29.700 0.015 0.000 0.752 158 E HN 0.224 8.587 8.360 0.005 0.000 0.447 159 L N -0.094 121.095 121.223 -0.058 0.000 2.046 159 L HA -0.236 4.043 4.340 -0.103 0.000 0.208 159 L C 1.755 178.635 176.870 0.017 0.000 1.077 159 L CA 3.057 57.823 54.840 -0.124 0.000 0.747 159 L CB -0.819 41.003 42.059 -0.395 0.000 0.896 159 L HN -0.271 7.933 8.230 -0.044 0.000 0.432 160 K N -0.777 119.643 120.400 0.032 0.000 2.057 160 K HA -0.396 4.236 4.320 0.521 0.000 0.207 160 K C 2.146 178.692 176.600 -0.090 0.000 1.049 160 K CA 3.828 60.200 56.287 0.141 0.000 0.931 160 K CB -0.155 32.369 32.500 0.041 0.000 0.714 160 K HN 0.472 8.583 8.250 -0.033 0.120 0.440 161 E N -0.756 119.390 120.200 -0.089 0.000 2.107 161 E HA -0.300 3.952 4.350 -0.164 0.000 0.191 161 E C 2.006 178.530 176.600 -0.127 0.000 0.982 161 E CA 2.964 59.292 56.400 -0.120 0.000 0.809 161 E CB 0.098 29.762 29.700 -0.059 0.000 0.756 161 E HN 0.268 8.477 8.360 -0.050 0.121 0.459 162 K N -1.032 119.288 120.400 -0.133 0.000 2.057 162 K HA -0.265 3.924 4.320 -0.219 0.000 0.206 162 K C 2.317 178.730 176.600 -0.312 0.000 1.050 162 K CA 3.234 59.343 56.287 -0.295 0.000 0.935 162 K CB -0.276 31.989 32.500 -0.391 0.000 0.715 162 K HN 0.413 8.481 8.250 -0.099 0.123 0.439 163 F N -0.486 119.348 119.950 -0.194 0.000 2.128 163 F HA -0.095 4.460 4.527 0.048 0.000 0.295 163 F C 1.704 177.565 175.800 0.102 0.000 1.100 163 F CA 2.323 60.307 58.000 -0.026 0.000 1.260 163 F CB -0.560 38.388 39.000 -0.086 0.000 1.009 163 F HN 0.078 8.406 8.300 0.047 0.000 0.476 164 T N 0.227 113.984 114.554 -1.329 0.000 2.684 164 T HA -0.397 3.224 4.350 -1.216 0.000 0.267 164 T C 2.023 176.543 174.700 -0.300 0.000 1.036 164 T CA 4.644 66.123 62.100 -1.036 0.000 1.148 164 T CB -0.076 68.276 68.868 -0.859 0.000 0.863 164 T HN -0.229 7.202 8.240 -1.348 0.000 0.436 165 T N 2.891 117.369 114.554 -0.127 0.000 2.770 165 T HA -0.281 4.064 4.350 -0.008 0.000 0.263 165 T C 1.769 176.584 174.700 0.192 0.000 1.039 165 T CA 4.614 66.744 62.100 0.049 0.000 1.142 165 T CB -0.367 68.566 68.868 0.108 0.000 0.868 165 T HN -0.406 7.727 8.240 -0.179 0.000 0.435 166 F N 1.740 121.683 119.950 -0.013 0.000 2.236 166 F HA -0.351 4.154 4.527 -0.037 0.000 0.302 166 F C 1.830 177.651 175.800 0.035 0.000 1.073 166 F CA 2.049 60.055 58.000 0.009 0.000 1.336 166 F CB -1.288 37.757 39.000 0.075 0.000 1.040 166 F HN 0.008 8.506 8.300 0.509 0.107 0.507 167 S N -1.122 114.754 115.700 0.294 0.000 2.370 167 S HA -0.339 4.370 4.470 0.399 0.000 0.226 167 S C 2.060 176.728 174.600 0.114 0.000 1.033 167 S CA 4.059 62.411 58.200 0.253 0.000 1.011 167 S CB -0.354 62.956 63.200 0.183 0.000 0.852 167 S HN -0.110 8.204 8.310 0.250 0.146 0.457 168 K N 1.230 121.662 120.400 0.055 0.000 2.063 168 K HA -0.290 4.040 4.320 0.017 0.000 0.208 168 K C 2.403 178.992 176.600 -0.017 0.000 1.048 168 K CA 2.683 58.977 56.287 0.012 0.000 0.928 168 K CB -0.360 32.138 32.500 -0.003 0.000 0.713 168 K HN -0.289 7.886 8.250 0.058 0.110 0.442 169 A N -1.210 121.578 122.820 -0.053 0.000 1.969 169 A HA -0.132 4.269 4.320 -0.083 -0.131 0.218 169 A C 1.345 178.862 177.584 -0.113 0.000 1.169 169 A CA 2.549 54.520 52.037 -0.109 0.000 0.635 169 A CB -0.421 18.450 19.000 -0.215 0.000 0.810 169 A HN -0.605 7.433 8.150 -0.044 0.086 0.445 170 Q N -4.992 114.761 119.800 -0.079 0.000 2.403 170 Q HA -0.061 4.213 4.340 -0.110 0.000 0.203 170 Q C 0.489 176.497 176.000 0.013 0.000 0.932 170 Q CA 0.072 55.846 55.803 -0.047 0.000 0.945 170 Q CB 0.835 29.591 28.738 0.029 0.000 1.045 170 Q HN -0.592 7.529 8.270 -0.037 0.127 0.511 171 G N 0.656 109.462 108.800 0.009 0.000 2.314 171 G HA2 -0.369 3.597 3.960 0.009 0.000 0.292 171 G HA3 -0.369 3.585 3.960 -0.010 0.000 0.292 171 G C 0.274 175.206 174.900 0.053 0.000 1.059 171 G CA 0.516 45.625 45.100 0.014 0.000 0.982 171 G HN -0.479 7.598 8.290 -0.002 0.212 0.505 172 L N -3.417 117.863 121.223 0.094 0.000 2.356 172 L HA -0.065 4.353 4.340 0.130 0.000 0.241 172 L C -0.476 176.440 176.870 0.076 0.000 1.242 172 L CA 1.075 55.984 54.840 0.116 0.000 0.820 172 L CB -0.783 41.370 42.059 0.156 0.000 1.124 172 L HN -0.266 7.912 8.230 0.103 0.114 0.584 173 T N -0.984 113.615 114.554 0.075 0.000 2.841 173 T HA 0.175 4.553 4.350 0.046 0.000 0.285 173 T C 0.531 175.268 174.700 0.061 0.000 0.991 173 T CA -1.193 60.940 62.100 0.055 0.000 0.966 173 T CB 2.819 71.714 68.868 0.045 0.000 0.962 173 T HN -0.186 8.106 8.240 0.087 0.000 0.438 174 E N 6.438 126.672 120.200 0.057 0.000 2.171 174 E HA -0.410 3.995 4.350 0.093 0.000 0.197 174 E C 0.450 177.083 176.600 0.055 0.000 0.997 174 E CA 3.096 59.537 56.400 0.068 0.000 0.810 174 E CB -0.373 29.360 29.700 0.056 0.000 0.738 174 E HN 0.663 9.051 8.360 0.047 0.000 0.467 175 E N -4.898 115.322 120.200 0.035 0.000 2.478 175 E HA -0.131 4.221 4.350 0.004 0.000 0.194 175 E C 0.140 176.741 176.600 0.002 0.000 1.045 175 E CA 0.611 57.019 56.400 0.014 0.000 0.868 175 E CB -0.020 29.689 29.700 0.016 0.000 0.885 175 E HN -0.123 8.230 8.360 0.035 0.028 0.505 176 D N -2.341 118.070 120.400 0.019 0.000 2.355 176 D HA 0.039 4.682 4.640 0.005 0.000 0.206 176 D C 0.670 176.960 176.300 -0.018 0.000 1.010 176 D CA 1.344 55.348 54.000 0.007 0.000 0.875 176 D CB 1.651 42.467 40.800 0.026 0.000 0.966 176 D HN -0.119 8.063 8.370 0.036 0.210 0.512 177 I N 1.274 121.858 120.570 0.023 0.000 2.618 177 I HA -0.150 4.282 4.170 0.055 -0.229 0.284 177 I C -0.101 175.958 176.117 -0.097 0.000 1.146 177 I CA 1.510 62.845 61.300 0.058 0.000 1.425 177 I CB 0.237 38.374 38.000 0.229 0.000 1.383 177 I HN -0.411 7.828 8.210 0.048 0.000 0.562 178 V N 7.113 126.937 119.914 -0.150 0.000 2.462 178 V HA 0.219 4.000 4.120 -0.566 0.000 0.288 178 V C -1.349 174.591 176.094 -0.257 0.000 1.020 178 V CA -1.097 60.998 62.300 -0.343 0.000 0.857 178 V CB 1.411 33.058 31.823 -0.292 0.000 1.013 178 V HN 0.869 8.877 8.190 -0.083 0.132 0.431 179 F N 4.846 124.758 119.950 -0.063 0.000 2.308 179 F HA 0.381 5.003 4.527 -0.116 -0.165 0.370 179 F C -0.368 175.418 175.800 -0.023 0.000 1.100 179 F CA -2.812 55.155 58.000 -0.055 0.000 1.108 179 F CB 0.345 39.350 39.000 0.009 0.000 1.293 179 F HN -0.212 7.211 8.300 -1.461 0.000 0.478 180 L N 1.845 123.103 121.223 0.059 0.000 4.054 180 L HA -0.346 3.999 4.340 0.009 0.000 0.475 180 L C -2.415 174.491 176.870 0.061 0.000 1.166 180 L CA -0.325 54.552 54.840 0.061 0.000 0.688 180 L CB -0.921 41.215 42.059 0.129 0.000 1.512 180 L HN 0.337 8.500 8.230 0.012 0.074 0.799 181 P HA -0.100 4.324 4.420 0.007 0.000 0.269 181 P C -0.899 176.491 177.300 0.151 0.000 1.205 181 P CA -0.177 62.952 63.100 0.049 0.000 0.780 181 P CB 0.667 32.394 31.700 0.045 0.000 0.858 182 Q N -0.047 119.855 119.800 0.170 0.000 2.307 182 Q HA 0.144 4.546 4.340 0.102 0.000 0.259 182 Q C -1.492 174.541 176.000 0.055 0.000 0.998 182 Q CA -1.538 54.332 55.803 0.112 0.000 0.923 182 Q CB 0.394 29.187 28.738 0.091 0.000 1.196 182 Q HN 0.162 8.540 8.270 0.181 0.000 0.416 183 P HA 0.036 4.399 4.420 -0.096 0.000 0.218 183 P C -1.378 175.905 177.300 -0.028 0.000 1.793 183 P CA -0.936 62.171 63.100 0.011 0.000 0.941 183 P CB -1.269 30.520 31.700 0.149 0.000 1.919 184 D N -0.878 119.480 120.400 -0.070 0.000 2.434 184 D HA -0.059 4.565 4.640 -0.026 0.000 0.232 184 D C 0.017 176.267 176.300 -0.084 0.000 1.166 184 D CA -0.606 53.364 54.000 -0.050 0.000 0.830 184 D CB -0.092 40.694 40.800 -0.024 0.000 0.960 184 D HN -0.299 7.936 8.370 -0.097 0.077 0.497 185 K N 0.176 120.498 120.400 -0.130 0.000 2.220 185 K HA -0.028 4.216 4.320 -0.126 0.000 0.283 185 K C -1.239 175.306 176.600 -0.091 0.000 1.098 185 K CA -1.288 54.917 56.287 -0.138 0.000 0.928 185 K CB -1.170 31.207 32.500 -0.205 0.000 1.214 185 K HN -0.162 7.884 8.250 -0.140 0.120 0.442 186 A N 3.341 126.121 122.820 -0.066 0.000 2.295 186 A HA 0.162 4.450 4.320 -0.054 0.000 0.318 186 A C -0.177 177.378 177.584 -0.049 0.000 1.134 186 A CA -0.036 51.971 52.037 -0.051 0.000 0.827 186 A CB 1.362 20.341 19.000 -0.035 0.000 1.136 186 A HN -0.428 7.686 8.150 -0.061 0.000 0.493 187 I N -4.480 116.063 120.570 -0.046 0.000 5.548 187 I HA -0.212 4.095 4.170 -0.038 -0.160 0.177 187 I C -0.123 175.965 176.117 -0.049 0.000 1.814 187 I CA 0.829 62.104 61.300 -0.041 0.000 2.031 187 I CB -1.683 36.298 38.000 -0.032 0.000 3.357 187 I HN 0.056 8.239 8.210 -0.045 0.000 0.170 188 Q N 0.270 120.031 119.800 -0.066 0.000 2.526 188 Q HA 0.143 4.446 4.340 -0.062 0.000 0.353 188 Q C -0.658 175.285 176.000 -0.095 0.000 0.977 188 Q CA -0.802 54.955 55.803 -0.077 0.000 1.027 188 Q CB -0.510 28.173 28.738 -0.091 0.000 1.272 188 Q HN 0.187 8.344 8.270 -0.071 0.070 0.420 189 E N 0.000 120.153 120.200 -0.078 0.000 2.725 189 E HA 0.000 4.289 4.350 -0.102 0.000 0.291 189 E CA 0.000 56.351 56.400 -0.081 0.000 0.976 189 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 189 E HN 0.000 8.244 8.360 -0.063 0.078 0.440