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 2ys3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIPE LKDHLRIFRP RKLTLKGYRQ HWVVFKETTL SYYKSQDEAP DATA SEQUENCE GDPIQQLNLK GCEVVPDVNV SGQKFCIKLL VPSPEGMSEI YLRCQDEQQY DATA SEQUENCE ARWMAGCRLA SKGRTMADSS YTSEVQAILA FLSLQRT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 S N 1.351 117.057 115.700 0.011 0.000 2.430 2 S HA 0.352 4.826 4.470 0.007 0.000 0.289 2 S C -0.870 173.734 174.600 0.008 0.000 1.143 2 S CA 0.445 58.650 58.200 0.008 0.000 1.067 2 S CB 0.432 63.636 63.200 0.008 0.000 0.964 2 S HN 0.074 8.392 8.310 0.012 0.000 0.485 3 S N 3.231 118.934 115.700 0.005 0.000 2.562 3 S HA 0.218 4.689 4.470 0.002 0.000 0.274 3 S C -0.533 174.067 174.600 -0.001 0.000 1.160 3 S CA 0.648 58.849 58.200 0.002 0.000 0.933 3 S CB 0.581 63.783 63.200 0.002 0.000 1.100 3 S HN 0.259 8.571 8.310 0.005 0.000 0.468 4 G N 4.559 113.357 108.800 -0.003 0.000 2.930 4 G HA2 0.267 4.225 3.960 -0.003 0.000 0.209 4 G HA3 0.267 4.225 3.960 -0.003 0.000 0.209 4 G C -0.711 174.185 174.900 -0.007 0.000 2.018 4 G CA 0.014 45.111 45.100 -0.004 0.000 0.751 4 G HN 0.205 8.493 8.290 -0.003 0.000 0.770 5 S N 1.002 116.698 115.700 -0.007 0.000 2.449 5 S HA 0.436 4.899 4.470 -0.012 0.000 0.310 5 S C -1.339 173.254 174.600 -0.011 0.000 1.096 5 S CA 0.038 58.232 58.200 -0.010 0.000 1.095 5 S CB 0.934 64.129 63.200 -0.009 0.000 1.007 5 S HN 0.008 8.315 8.310 -0.006 0.000 0.474 6 S N 2.775 118.466 115.700 -0.016 0.000 2.636 6 S HA 0.169 4.631 4.470 -0.013 0.000 0.268 6 S C -0.552 174.034 174.600 -0.023 0.000 1.159 6 S CA -0.211 57.978 58.200 -0.017 0.000 0.815 6 S CB 1.440 64.630 63.200 -0.017 0.000 1.130 6 S HN 0.167 8.467 8.310 -0.018 0.000 0.471 7 G N 0.589 109.375 108.800 -0.024 0.000 2.684 7 G HA2 0.110 4.053 3.960 -0.028 0.000 0.255 7 G HA3 0.110 4.055 3.960 -0.026 0.000 0.255 7 G C -0.743 174.130 174.900 -0.045 0.000 1.219 7 G CA -0.831 44.251 45.100 -0.030 0.000 0.901 7 G HN -0.090 8.188 8.290 -0.019 0.000 0.548 8 I N 1.180 121.718 120.570 -0.054 0.000 2.710 8 I HA -0.038 4.084 4.170 -0.080 0.000 0.286 8 I C -1.140 174.918 176.117 -0.099 0.000 1.181 8 I CA -1.326 59.926 61.300 -0.080 0.000 1.430 8 I CB 0.146 38.093 38.000 -0.089 0.000 1.367 8 I HN 0.075 8.257 8.210 -0.047 0.000 0.577 9 P HA 0.032 4.379 4.420 -0.121 0.000 0.269 9 P C -1.564 175.613 177.300 -0.206 0.000 1.252 9 P CA -0.064 62.943 63.100 -0.155 0.000 0.780 9 P CB -0.282 31.306 31.700 -0.186 0.000 0.829 10 E N 1.070 121.171 120.200 -0.165 0.000 2.288 10 E HA 0.256 4.431 4.350 -0.292 0.000 0.268 10 E C -1.042 175.475 176.600 -0.137 0.000 0.885 10 E CA -1.673 54.614 56.400 -0.188 0.000 0.767 10 E CB 3.404 33.024 29.700 -0.133 0.000 1.220 10 E HN -0.116 8.174 8.360 -0.117 0.000 0.427 11 L N 2.282 123.407 121.223 -0.163 0.000 2.322 11 L HA 0.217 4.488 4.340 -0.116 0.000 0.279 11 L C -1.100 175.727 176.870 -0.072 0.000 1.036 11 L CA -0.439 54.298 54.840 -0.172 0.000 0.807 11 L CB 1.749 43.526 42.059 -0.470 0.000 1.226 11 L HN -0.027 8.083 8.230 -0.199 0.000 0.433 12 K N 2.074 122.495 120.400 0.034 0.000 2.604 12 K HA 0.356 4.601 4.320 -0.125 0.000 0.247 12 K C -1.717 174.979 176.600 0.161 0.000 0.956 12 K CA -1.180 55.136 56.287 0.049 0.000 0.896 12 K CB 0.621 33.261 32.500 0.233 0.000 1.131 12 K HN 0.184 8.465 8.250 0.052 0.000 0.440 13 D N 2.453 122.930 120.400 0.128 0.000 2.747 13 D HA 0.007 4.834 4.640 0.310 0.000 0.218 13 D C -2.088 174.309 176.300 0.161 0.000 1.230 13 D CA 0.188 54.344 54.000 0.260 0.000 0.774 13 D CB 3.526 44.559 40.800 0.389 0.000 1.667 13 D HN -0.029 8.350 8.370 0.015 0.000 0.499 14 H N 2.711 121.851 119.070 0.117 0.000 2.705 14 H HA 0.235 4.800 4.556 0.014 0.000 0.291 14 H C -1.038 174.275 175.328 -0.025 0.000 1.085 14 H CA -0.103 55.992 56.048 0.078 0.000 1.357 14 H CB 0.494 30.401 29.762 0.241 0.000 1.419 14 H HN 0.206 8.716 8.280 0.383 0.000 0.462 15 L N 4.831 125.729 121.223 -0.540 0.000 2.642 15 L HA 0.108 4.184 4.340 -0.441 0.000 0.229 15 L C -0.277 176.227 176.870 -0.609 0.000 1.179 15 L CA -1.044 53.463 54.840 -0.555 0.000 0.834 15 L CB 1.193 42.895 42.059 -0.595 0.000 1.515 15 L HN 0.095 8.067 8.230 -0.431 0.000 0.512 16 R N -0.561 119.725 120.500 -0.357 0.000 2.248 16 R HA 0.011 4.168 4.340 -0.305 0.000 0.328 16 R C -1.622 174.760 176.300 0.136 0.000 1.067 16 R CA 0.017 55.984 56.100 -0.222 0.000 0.924 16 R CB -0.263 29.837 30.300 -0.332 0.000 1.013 16 R HN -0.192 7.893 8.270 -0.308 0.000 0.454 17 I N 4.135 124.926 120.570 0.368 0.000 2.418 17 I HA 0.665 5.246 4.170 0.257 -0.257 0.287 17 I C -1.800 174.518 176.117 0.334 0.000 1.008 17 I CA -1.578 59.915 61.300 0.321 0.000 1.104 17 I CB 3.015 41.123 38.000 0.179 0.000 1.264 17 I HN 0.192 8.656 8.210 0.423 0.000 0.438 18 F N 8.036 127.983 119.950 -0.006 0.000 2.547 18 F HA 0.441 4.742 4.527 -0.377 0.000 0.316 18 F C -2.444 173.316 175.800 -0.066 0.000 1.121 18 F CA -1.089 56.748 58.000 -0.272 0.000 0.911 18 F CB 4.037 42.684 39.000 -0.588 0.000 1.179 18 F HN -0.207 8.280 8.300 0.312 0.000 0.443 19 R N 6.261 126.248 120.500 -0.855 0.000 2.513 19 R HA 0.490 4.461 4.340 -0.614 0.000 0.283 19 R C -1.731 174.062 176.300 -0.845 0.000 1.535 19 R CA -2.824 52.855 56.100 -0.702 0.000 1.315 19 R CB 1.094 31.201 30.300 -0.321 0.000 1.163 19 R HN 0.241 8.070 8.270 -0.735 0.000 0.573 20 P HA -0.065 4.085 4.420 -0.451 0.000 0.226 20 P C -0.466 176.697 177.300 -0.229 0.000 1.153 20 P CA 0.481 63.253 63.100 -0.547 0.000 0.777 20 P CB 0.360 31.907 31.700 -0.255 0.000 0.794 21 R N -2.222 118.147 120.500 -0.218 0.000 2.978 21 R HA 0.233 4.524 4.340 -0.082 0.000 0.298 21 R C -0.614 175.622 176.300 -0.108 0.000 1.296 21 R CA -0.438 55.590 56.100 -0.120 0.000 1.181 21 R CB -1.317 28.926 30.300 -0.095 0.000 1.348 21 R HN 0.148 8.189 8.270 -0.292 0.054 0.585 22 K N -1.423 118.908 120.400 -0.116 0.000 2.660 22 K HA 0.028 4.317 4.320 -0.052 0.000 0.285 22 K C -2.104 174.462 176.600 -0.057 0.000 0.997 22 K CA -0.954 55.288 56.287 -0.075 0.000 0.861 22 K CB 2.407 34.862 32.500 -0.075 0.000 1.469 22 K HN -0.592 7.469 8.250 -0.146 0.101 0.395 23 L N 2.659 123.869 121.223 -0.023 0.000 2.660 23 L HA -0.074 4.265 4.340 -0.002 0.000 0.272 23 L C -0.812 176.062 176.870 0.006 0.000 1.194 23 L CA 1.061 55.900 54.840 -0.002 0.000 0.945 23 L CB -0.794 41.272 42.059 0.012 0.000 1.212 23 L HN 0.121 8.341 8.230 -0.017 0.000 0.490 24 T N 3.102 117.662 114.554 0.011 0.000 2.889 24 T HA 0.165 4.540 4.350 0.041 0.000 0.315 24 T C -1.564 173.166 174.700 0.050 0.000 1.291 24 T CA -1.025 61.093 62.100 0.030 0.000 1.028 24 T CB 1.769 70.641 68.868 0.006 0.000 1.235 24 T HN -0.211 8.036 8.240 0.011 0.000 0.491 25 L N 3.386 124.644 121.223 0.059 0.000 2.409 25 L HA 0.197 4.571 4.340 0.058 0.000 0.262 25 L C -1.016 175.893 176.870 0.066 0.000 0.992 25 L CA 0.340 55.215 54.840 0.058 0.000 0.817 25 L CB 2.470 44.557 42.059 0.048 0.000 1.350 25 L HN 0.156 8.422 8.230 0.060 0.000 0.411 26 K N 1.474 121.911 120.400 0.061 0.000 3.096 26 K HA -0.301 4.051 4.320 0.052 0.000 0.266 26 K C 0.587 177.238 176.600 0.084 0.000 1.043 26 K CA 0.300 56.626 56.287 0.064 0.000 0.758 26 K CB -1.238 31.299 32.500 0.061 0.000 1.260 26 K HN 0.494 8.777 8.250 0.055 0.000 0.481 27 G N -3.552 105.295 108.800 0.079 0.000 2.793 27 G HA2 -0.538 3.464 3.960 0.070 0.000 0.334 27 G HA3 -0.538 3.418 3.960 -0.007 0.000 0.334 27 G C -0.186 174.754 174.900 0.066 0.000 1.186 27 G CA 1.008 46.133 45.100 0.040 0.000 0.960 27 G HN -0.134 8.196 8.290 0.082 0.009 0.562 28 Y N 2.431 122.792 120.300 0.101 0.000 2.301 28 Y HA 0.110 4.777 4.550 0.194 0.000 0.328 28 Y C 0.338 176.274 175.900 0.060 0.000 1.242 28 Y CA 0.762 58.932 58.100 0.118 0.000 1.323 28 Y CB 0.784 39.291 38.460 0.079 0.000 1.266 28 Y HN -0.372 8.112 8.280 0.340 0.000 0.527 29 R N 0.944 121.537 120.500 0.156 0.000 2.532 29 R HA 0.364 4.713 4.340 0.015 0.000 0.297 29 R C -1.079 175.111 176.300 -0.185 0.000 0.984 29 R CA -1.500 54.564 56.100 -0.060 0.000 0.884 29 R CB 2.936 33.111 30.300 -0.209 0.000 1.182 29 R HN 0.468 8.859 8.270 0.203 0.000 0.442 30 Q N 5.180 124.908 119.800 -0.119 0.000 2.247 30 Q HA -0.191 3.945 4.340 -0.340 0.000 0.288 30 Q C -1.292 174.526 176.000 -0.303 0.000 1.079 30 Q CA 1.515 57.168 55.803 -0.249 0.000 0.932 30 Q CB 0.166 28.852 28.738 -0.087 0.000 1.133 30 Q HN 0.371 8.617 8.270 -0.041 0.000 0.377 31 H N 3.343 121.991 119.070 -0.703 0.000 2.960 31 H HA 0.296 5.054 4.556 0.060 -0.165 0.338 31 H C -1.465 173.929 175.328 0.111 0.000 1.261 31 H CA -1.516 54.482 56.048 -0.084 0.000 1.136 31 H CB 3.760 33.681 29.762 0.265 0.000 1.875 31 H HN -0.476 6.469 8.280 -2.226 0.000 0.550 32 W N 1.901 123.377 121.300 0.293 0.000 2.376 32 W HA 0.180 4.998 4.660 0.264 0.000 0.312 32 W C -2.921 173.903 176.519 0.508 0.000 1.060 32 W CA -1.052 56.484 57.345 0.317 0.000 1.221 32 W CB 2.013 31.576 29.460 0.171 0.000 1.281 32 W HN 0.611 9.152 8.180 0.602 0.000 0.456 33 V N 7.045 126.876 119.914 -0.138 0.000 2.815 33 V HA 0.239 4.466 4.120 0.178 0.000 0.314 33 V C -1.709 174.206 176.094 -0.299 0.000 1.064 33 V CA -1.801 60.472 62.300 -0.046 0.000 0.952 33 V CB 2.898 34.768 31.823 0.078 0.000 1.020 33 V HN 0.352 8.370 8.190 -0.288 0.000 0.439 34 V N 1.966 121.903 119.914 0.038 0.000 2.655 34 V HA 0.331 4.592 4.120 -0.017 -0.151 0.301 34 V C -2.131 174.080 176.094 0.195 0.000 1.082 34 V CA -1.227 61.102 62.300 0.048 0.000 0.899 34 V CB 3.717 35.562 31.823 0.036 0.000 1.014 34 V HN -0.107 8.184 8.190 0.168 0.000 0.429 35 F N 9.593 129.506 119.950 -0.061 0.000 2.410 35 F HA 0.370 4.901 4.527 0.008 0.000 0.349 35 F C -2.550 173.163 175.800 -0.144 0.000 1.117 35 F CA -2.006 55.913 58.000 -0.136 0.000 1.104 35 F CB 2.395 41.091 39.000 -0.506 0.000 1.122 35 F HN 0.014 8.361 8.300 0.077 0.000 0.483 36 K N 7.762 127.747 120.400 -0.691 0.000 2.221 36 K HA 0.379 4.334 4.320 -0.608 0.000 0.243 36 K C -0.097 175.935 176.600 -0.947 0.000 0.968 36 K CA -2.450 53.433 56.287 -0.673 0.000 0.846 36 K CB 2.676 35.010 32.500 -0.277 0.000 1.141 36 K HN 0.199 8.247 8.250 -0.336 0.000 0.434 37 E N 0.205 120.035 120.200 -0.617 0.000 2.110 37 E HA -0.376 3.683 4.350 -0.486 0.000 0.225 37 E C 0.365 176.794 176.600 -0.285 0.000 1.063 37 E CA 3.494 59.635 56.400 -0.431 0.000 0.906 37 E CB 0.092 29.651 29.700 -0.235 0.000 0.795 37 E HN 0.385 8.464 8.360 -0.469 0.000 0.479 38 T N -10.182 104.268 114.554 -0.173 0.000 3.200 38 T HA 0.162 4.509 4.350 -0.005 0.000 0.284 38 T C -1.278 173.402 174.700 -0.033 0.000 1.009 38 T CA -0.655 61.410 62.100 -0.058 0.000 0.907 38 T CB 0.601 69.449 68.868 -0.033 0.000 1.120 38 T HN -0.369 7.764 8.240 -0.178 0.000 0.534 39 T N 2.382 116.888 114.554 -0.080 0.000 2.887 39 T HA 0.387 4.746 4.350 0.014 0.000 0.292 39 T C -2.386 172.324 174.700 0.017 0.000 1.087 39 T CA -0.504 61.581 62.100 -0.024 0.000 1.009 39 T CB 3.914 72.758 68.868 -0.040 0.000 1.203 39 T HN -0.968 6.965 8.240 -0.188 0.195 0.518 40 L N 1.610 122.876 121.223 0.072 0.000 2.588 40 L HA 0.490 5.065 4.340 0.147 -0.147 0.263 40 L C -2.774 174.164 176.870 0.114 0.000 0.935 40 L CA 0.158 55.084 54.840 0.142 0.000 0.891 40 L CB 3.340 45.536 42.059 0.228 0.000 1.318 40 L HN -0.125 8.137 8.230 0.054 0.000 0.409 41 S N 4.009 119.778 115.700 0.115 0.000 2.541 41 S HA 0.514 5.048 4.470 0.106 0.000 0.271 41 S C -2.025 172.602 174.600 0.045 0.000 1.133 41 S CA -0.728 57.495 58.200 0.038 0.000 0.876 41 S CB 3.697 66.834 63.200 -0.105 0.000 1.105 41 S HN -0.155 8.238 8.310 0.140 0.000 0.470 42 Y N -0.985 119.115 120.300 -0.333 0.000 2.665 42 Y HA 0.921 5.585 4.550 0.023 -0.100 0.336 42 Y C -2.642 172.932 175.900 -0.544 0.000 1.085 42 Y CA -2.828 55.140 58.100 -0.220 0.000 1.096 42 Y CB 2.239 40.695 38.460 -0.006 0.000 1.301 42 Y HN 0.131 8.363 8.280 -0.079 0.000 0.493 43 Y N -2.731 117.553 120.300 -0.028 0.000 2.615 43 Y HA 0.403 4.718 4.550 -0.391 0.000 0.341 43 Y C 0.650 176.411 175.900 -0.232 0.000 1.089 43 Y CA -1.879 56.122 58.100 -0.166 0.000 1.049 43 Y CB 3.217 41.707 38.460 0.050 0.000 1.296 43 Y HN 0.711 9.238 8.280 0.585 0.104 0.470 44 K N 1.119 121.420 120.400 -0.164 0.000 2.167 44 K HA -0.168 3.318 4.320 -1.390 0.000 0.203 44 K C -0.696 175.973 176.600 0.115 0.000 1.052 44 K CA 2.256 58.336 56.287 -0.344 0.000 0.956 44 K CB 0.544 32.966 32.500 -0.130 0.000 0.735 44 K HN 0.600 8.806 8.250 -0.073 0.000 0.451 45 S N -4.242 111.529 115.700 0.118 0.000 2.566 45 S HA 0.076 4.623 4.470 0.128 0.000 0.273 45 S C -0.766 173.836 174.600 0.002 0.000 1.157 45 S CA -1.759 56.496 58.200 0.091 0.000 0.938 45 S CB 1.881 65.115 63.200 0.057 0.000 1.087 45 S HN -0.672 7.704 8.310 0.109 0.000 0.474 46 Q N 5.046 124.781 119.800 -0.108 0.000 2.294 46 Q HA -0.391 3.647 4.340 -0.503 0.000 0.215 46 Q C 0.288 176.143 176.000 -0.241 0.000 1.000 46 Q CA 3.309 58.908 55.803 -0.340 0.000 0.916 46 Q CB -0.333 28.129 28.738 -0.460 0.000 0.932 46 Q HN 0.727 8.952 8.270 -0.076 0.000 0.420 47 D N -2.094 118.227 120.400 -0.132 0.000 2.127 47 D HA -0.281 4.296 4.640 -0.105 0.000 0.190 47 D C 1.832 178.090 176.300 -0.070 0.000 1.000 47 D CA 2.754 56.701 54.000 -0.089 0.000 0.839 47 D CB 0.011 40.784 40.800 -0.046 0.000 0.955 47 D HN -0.741 7.535 8.370 -0.101 0.034 0.446 48 E N -1.220 118.967 120.200 -0.023 0.000 2.082 48 E HA -0.391 3.977 4.350 0.030 0.000 0.215 48 E C 0.450 177.059 176.600 0.015 0.000 1.048 48 E CA 1.919 58.340 56.400 0.035 0.000 0.869 48 E CB 0.107 29.885 29.700 0.131 0.000 0.773 48 E HN -0.282 8.073 8.360 -0.009 0.000 0.466 49 A N -2.949 119.801 122.820 -0.117 0.000 2.346 49 A HA 0.028 4.436 4.320 -0.002 -0.089 0.252 49 A C -2.239 175.245 177.584 -0.166 0.000 1.089 49 A CA -1.927 49.965 52.037 -0.242 0.000 0.797 49 A CB -0.392 18.011 19.000 -0.995 0.000 1.047 49 A HN -0.617 7.419 8.150 -0.190 0.000 0.494 50 P HA -0.100 4.295 4.420 -0.042 0.000 0.239 50 P C 0.838 178.185 177.300 0.078 0.000 1.184 50 P CA 0.418 63.511 63.100 -0.013 0.000 0.760 50 P CB 0.543 32.251 31.700 0.013 0.000 0.884 51 G N 1.212 110.042 108.800 0.050 0.000 2.908 51 G HA2 -0.378 3.610 3.960 0.046 0.000 0.218 51 G HA3 -0.378 3.739 3.960 0.059 -0.121 0.218 51 G C -1.022 173.952 174.900 0.123 0.000 1.311 51 G CA 1.146 46.289 45.100 0.071 0.000 0.787 51 G HN -0.213 7.983 8.290 0.004 0.096 0.700 52 D N -1.269 119.237 120.400 0.176 0.000 2.937 52 D HA 0.207 4.940 4.640 0.154 0.000 0.215 52 D C -2.667 173.701 176.300 0.113 0.000 1.274 52 D CA -2.604 51.480 54.000 0.139 0.000 0.869 52 D CB 2.888 43.712 40.800 0.041 0.000 1.675 52 D HN -0.568 7.914 8.370 0.187 0.000 0.538 53 P HA 0.109 3.907 4.420 -1.115 -0.047 0.273 53 P C -0.645 176.371 177.300 -0.473 0.000 1.250 53 P CA -0.763 61.885 63.100 -0.754 0.000 0.793 53 P CB 1.372 32.479 31.700 -0.988 0.000 1.011 54 I N -1.214 118.952 120.570 -0.673 0.000 2.286 54 I HA -0.279 3.702 4.170 -0.316 0.000 0.248 54 I C 0.617 176.519 176.117 -0.359 0.000 1.115 54 I CA 2.151 63.141 61.300 -0.517 0.000 1.392 54 I CB 0.672 38.240 38.000 -0.720 0.000 1.065 54 I HN 0.139 7.767 8.210 -0.970 0.000 0.418 55 Q N -3.931 115.636 119.800 -0.389 0.000 2.476 55 Q HA 0.202 4.474 4.340 -0.112 0.000 0.236 55 Q C -2.010 173.959 176.000 -0.051 0.000 0.844 55 Q CA -0.540 55.188 55.803 -0.125 0.000 0.972 55 Q CB 2.656 31.400 28.738 0.010 0.000 1.498 55 Q HN -0.356 7.520 8.270 -0.639 0.011 0.454 56 Q N 2.977 122.741 119.800 -0.061 0.000 2.261 56 Q HA 0.159 4.493 4.340 -0.010 0.000 0.252 56 Q C -1.014 174.992 176.000 0.011 0.000 0.915 56 Q CA -0.297 55.491 55.803 -0.025 0.000 0.915 56 Q CB 0.984 29.697 28.738 -0.042 0.000 1.204 56 Q HN 0.099 8.324 8.270 -0.075 0.000 0.421 57 L N -0.814 120.428 121.223 0.033 0.000 2.434 57 L HA 0.486 4.839 4.340 0.021 0.000 0.260 57 L C -1.281 175.610 176.870 0.035 0.000 0.983 57 L CA -1.692 53.167 54.840 0.033 0.000 0.820 57 L CB 3.107 45.191 42.059 0.042 0.000 1.361 57 L HN 0.060 8.317 8.230 0.044 0.000 0.410 58 N N 1.464 120.180 118.700 0.027 0.000 2.439 58 N HA 0.044 4.799 4.740 0.025 0.000 0.243 58 N C 0.494 176.028 175.510 0.039 0.000 1.088 58 N CA -0.949 52.117 53.050 0.026 0.000 0.940 58 N CB -0.274 38.222 38.487 0.015 0.000 1.180 58 N HN 0.286 8.678 8.380 0.021 0.000 0.505 59 L N 2.484 123.743 121.223 0.061 0.000 2.021 59 L HA -0.403 3.982 4.340 0.076 0.000 0.215 59 L C 1.019 177.924 176.870 0.059 0.000 1.074 59 L CA 2.539 57.427 54.840 0.081 0.000 0.760 59 L CB -0.078 42.066 42.059 0.141 0.000 0.889 59 L HN 0.268 8.537 8.230 0.066 0.000 0.433 60 K N -0.824 119.605 120.400 0.047 0.000 2.161 60 K HA -0.436 4.022 4.320 0.039 -0.115 0.260 60 K C 0.367 176.983 176.600 0.027 0.000 1.158 60 K CA 1.544 57.852 56.287 0.034 0.000 1.172 60 K CB -1.914 30.599 32.500 0.021 0.000 0.917 60 K HN -0.856 7.416 8.250 0.044 0.005 0.410 61 G N 4.567 113.383 108.800 0.028 0.000 2.797 61 G HA2 -0.270 3.702 3.960 0.019 0.000 0.195 61 G HA3 -0.270 3.702 3.960 0.019 0.000 0.195 61 G C -0.193 174.721 174.900 0.023 0.000 1.026 61 G CA -0.248 44.865 45.100 0.022 0.000 0.759 61 G HN 0.192 8.501 8.290 0.033 0.000 0.475 62 C N 1.696 121.013 119.300 0.028 0.000 2.820 62 C HA -0.111 4.361 4.460 0.021 0.000 0.359 62 C C -0.429 174.578 174.990 0.027 0.000 1.357 62 C CA 0.037 59.071 59.018 0.027 0.000 2.197 62 C CB 1.802 29.562 27.740 0.033 0.000 2.569 62 C HN -0.042 8.096 8.230 0.033 0.112 0.753 63 E N 0.631 120.847 120.200 0.026 0.000 2.207 63 E HA 0.244 4.610 4.350 0.028 0.000 0.270 63 E C -2.037 174.585 176.600 0.036 0.000 0.927 63 E CA -1.448 54.969 56.400 0.028 0.000 0.799 63 E CB 2.981 32.697 29.700 0.026 0.000 1.172 63 E HN 0.486 8.749 8.360 0.022 0.111 0.404 64 V N 4.981 124.919 119.914 0.039 0.000 2.447 64 V HA 0.407 4.734 4.120 0.055 -0.174 0.292 64 V C -1.038 175.091 176.094 0.059 0.000 1.021 64 V CA -2.196 60.133 62.300 0.050 0.000 0.850 64 V CB 1.113 32.961 31.823 0.042 0.000 1.005 64 V HN 0.335 8.546 8.190 0.035 0.000 0.426 65 V N 7.996 127.956 119.914 0.075 0.000 2.370 65 V HA 0.400 4.561 4.120 0.069 0.000 0.283 65 V C -2.182 173.976 176.094 0.106 0.000 1.023 65 V CA -4.652 57.696 62.300 0.080 0.000 0.857 65 V CB 1.810 33.678 31.823 0.074 0.000 0.985 65 V HN 0.418 8.704 8.190 0.081 -0.048 0.443 66 P HA 0.194 4.749 4.420 0.225 0.000 0.271 66 P C -1.500 175.863 177.300 0.105 0.000 1.226 66 P CA -0.194 63.003 63.100 0.162 0.000 0.765 66 P CB 0.307 32.117 31.700 0.182 0.000 0.835 67 D N 4.691 125.141 120.400 0.084 0.000 2.957 67 D HA 0.317 4.962 4.640 0.007 0.000 0.352 67 D C -0.993 175.273 176.300 -0.057 0.000 1.352 67 D CA -1.269 52.738 54.000 0.011 0.000 0.831 67 D CB 0.888 41.689 40.800 0.001 0.000 1.147 67 D HN 0.001 8.447 8.370 0.126 0.000 0.467 68 V N -2.267 117.596 119.914 -0.085 0.000 2.567 68 V HA 0.335 4.337 4.120 -0.287 -0.054 0.289 68 V C -1.384 174.571 176.094 -0.231 0.000 1.049 68 V CA -1.904 60.258 62.300 -0.229 0.000 0.969 68 V CB 0.957 32.611 31.823 -0.281 0.000 0.995 68 V HN -0.460 7.719 8.190 -0.018 0.000 0.471 69 N N 6.464 124.945 118.700 -0.365 0.000 2.664 69 N HA 0.274 4.892 4.740 -0.203 0.000 0.257 69 N C 0.445 175.731 175.510 -0.373 0.000 1.108 69 N CA -0.599 52.279 53.050 -0.286 0.000 0.822 69 N CB 1.559 39.916 38.487 -0.217 0.000 1.199 69 N HN -0.115 7.834 8.380 -0.524 0.116 0.529 70 V N 4.881 124.608 119.914 -0.311 0.000 2.439 70 V HA -0.626 3.271 4.120 -0.373 0.000 0.253 70 V C 1.697 177.668 176.094 -0.205 0.000 1.074 70 V CA 4.296 66.439 62.300 -0.261 0.000 1.076 70 V CB 0.032 31.777 31.823 -0.129 0.000 0.664 70 V HN 0.561 8.610 8.190 -0.235 0.000 0.461 71 S N 0.484 116.080 115.700 -0.173 0.000 2.409 71 S HA -0.265 4.142 4.470 -0.105 0.000 0.237 71 S C 0.559 175.078 174.600 -0.135 0.000 1.060 71 S CA 2.895 61.016 58.200 -0.131 0.000 1.052 71 S CB -0.116 63.014 63.200 -0.117 0.000 0.871 71 S HN 0.083 8.261 8.310 -0.172 0.029 0.465 72 G N -2.927 105.762 108.800 -0.186 0.000 4.716 72 G HA2 0.315 4.202 3.960 -0.123 0.000 0.282 72 G HA3 0.315 4.182 3.960 -0.156 0.000 0.282 72 G C -1.809 172.956 174.900 -0.224 0.000 1.173 72 G CA -0.060 44.939 45.100 -0.168 0.000 0.913 72 G HN -0.494 7.533 8.290 -0.238 0.120 0.566 73 Q N -2.413 117.233 119.800 -0.257 0.000 2.395 73 Q HA -0.624 3.529 4.340 -0.312 0.000 0.326 73 Q C -1.310 174.337 176.000 -0.589 0.000 1.302 73 Q CA 1.190 56.820 55.803 -0.289 0.000 0.949 73 Q CB -2.423 26.310 28.738 -0.009 0.000 1.204 73 Q HN -0.000 8.054 8.270 -0.213 0.088 0.444 74 K N -1.737 118.101 120.400 -0.937 0.000 2.156 74 K HA 0.299 4.336 4.320 -0.470 0.000 0.254 74 K C -1.852 173.956 176.600 -1.320 0.000 0.950 74 K CA -1.235 54.573 56.287 -0.797 0.000 0.849 74 K CB 2.948 35.200 32.500 -0.413 0.000 1.100 74 K HN -0.942 6.800 8.250 -0.835 0.007 0.434 75 F N 2.668 122.498 119.950 -0.199 0.000 2.915 75 F HA 0.213 4.483 4.527 -0.428 0.000 0.350 75 F C -1.652 174.052 175.800 -0.161 0.000 1.248 75 F CA -1.254 56.536 58.000 -0.348 0.000 1.084 75 F CB 2.496 41.159 39.000 -0.561 0.000 1.391 75 F HN 0.158 8.381 8.300 -0.129 0.000 0.548 76 C N 2.407 121.712 119.300 0.009 0.000 2.470 76 C HA 0.947 5.648 4.460 0.100 -0.181 0.341 76 C C -1.728 173.361 174.990 0.166 0.000 1.190 76 C CA -2.410 56.654 59.018 0.078 0.000 1.904 76 C CB 3.402 31.148 27.740 0.010 0.000 2.354 76 C HN -0.029 8.054 8.230 -0.076 0.102 0.509 77 I N 4.283 124.956 120.570 0.172 0.000 2.468 77 I HA 0.223 4.515 4.170 0.204 0.000 0.284 77 I C -1.962 174.248 176.117 0.155 0.000 1.038 77 I CA -0.787 60.621 61.300 0.181 0.000 1.083 77 I CB 2.259 40.359 38.000 0.167 0.000 1.223 77 I HN 0.888 9.074 8.210 0.137 0.106 0.443 78 K N 8.376 128.876 120.400 0.166 0.000 2.273 78 K HA 0.287 4.908 4.320 0.261 -0.144 0.287 78 K C -1.855 174.806 176.600 0.102 0.000 1.089 78 K CA -0.830 55.573 56.287 0.193 0.000 0.909 78 K CB 1.214 33.851 32.500 0.229 0.000 1.123 78 K HN 0.084 8.425 8.250 0.152 0.000 0.473 79 L N 8.531 129.785 121.223 0.052 0.000 2.255 79 L HA 0.470 5.012 4.340 0.037 -0.180 0.289 79 L C -2.319 174.545 176.870 -0.010 0.000 1.046 79 L CA -0.839 54.013 54.840 0.020 0.000 0.816 79 L CB 1.537 43.601 42.059 0.008 0.000 1.197 79 L HN -0.080 8.175 8.230 0.042 0.000 0.427 80 L N 8.277 129.504 121.223 0.006 0.000 2.265 80 L HA 0.346 4.667 4.340 -0.031 0.000 0.289 80 L C -2.207 174.662 176.870 -0.002 0.000 1.033 80 L CA -0.689 54.147 54.840 -0.007 0.000 0.814 80 L CB 2.261 44.325 42.059 0.009 0.000 1.203 80 L HN 0.729 9.006 8.230 0.023 -0.033 0.423 81 V N 6.764 126.671 119.914 -0.011 0.000 2.588 81 V HA 0.498 4.622 4.120 0.007 0.000 0.304 81 V C -2.509 173.583 176.094 -0.005 0.000 1.042 81 V CA -4.523 57.776 62.300 -0.001 0.000 0.877 81 V CB 2.988 34.814 31.823 0.005 0.000 0.996 81 V HN 0.001 8.175 8.190 -0.027 0.000 0.425 82 P HA 0.236 4.653 4.420 -0.004 0.000 0.271 82 P C -0.665 176.634 177.300 -0.001 0.000 1.216 82 P CA -1.106 61.993 63.100 -0.001 0.000 0.776 82 P CB 0.612 32.314 31.700 0.002 0.000 0.881 83 S N 2.692 118.390 115.700 -0.004 0.000 2.548 83 S HA 0.330 4.799 4.470 -0.001 0.000 0.286 83 S C -1.750 172.847 174.600 -0.004 0.000 1.098 83 S CA -2.198 56.000 58.200 -0.003 0.000 0.930 83 S CB 2.391 65.588 63.200 -0.005 0.000 1.070 83 S HN -0.359 7.948 8.310 -0.006 0.000 0.480 84 P HA 0.081 4.499 4.420 -0.003 0.000 0.239 84 P C -0.972 176.325 177.300 -0.005 0.000 1.184 84 P CA 0.879 63.977 63.100 -0.004 0.000 0.760 84 P CB 0.500 32.198 31.700 -0.004 0.000 0.884 85 E N -2.793 117.404 120.200 -0.006 0.000 2.391 85 E HA 0.062 4.408 4.350 -0.006 0.000 0.206 85 E C 0.289 176.884 176.600 -0.008 0.000 0.851 85 E CA 0.844 57.240 56.400 -0.007 0.000 1.059 85 E CB 1.760 31.456 29.700 -0.007 0.000 1.065 85 E HN -0.009 8.257 8.360 -0.006 0.090 0.512 86 G N -1.925 106.870 108.800 -0.010 0.000 3.353 86 G HA2 0.012 3.966 3.960 -0.010 0.000 0.127 86 G HA3 0.012 3.963 3.960 -0.015 0.000 0.127 86 G C -1.818 173.074 174.900 -0.014 0.000 1.167 86 G CA 0.335 45.427 45.100 -0.012 0.000 1.459 86 G HN -0.379 7.817 8.290 -0.009 0.089 0.702 87 M N -1.150 118.437 119.600 -0.021 0.000 2.880 87 M HA 0.365 4.834 4.480 -0.019 0.000 0.269 87 M C -1.289 174.989 176.300 -0.036 0.000 1.248 87 M CA -0.869 54.415 55.300 -0.026 0.000 0.821 87 M CB 4.058 36.639 32.600 -0.031 0.000 1.650 87 M HN -0.180 8.096 8.290 -0.023 0.000 0.479 88 S N 0.677 116.351 115.700 -0.044 0.000 2.112 88 S HA 0.213 4.647 4.470 -0.061 0.000 0.151 88 S C -1.556 172.984 174.600 -0.100 0.000 1.723 88 S CA -0.309 57.856 58.200 -0.057 0.000 1.263 88 S CB 1.058 64.242 63.200 -0.026 0.000 1.194 88 S HN 0.148 8.435 8.310 -0.038 0.000 0.419 89 E N 5.709 125.816 120.200 -0.155 0.000 2.089 89 E HA 0.212 4.631 4.350 -0.182 -0.179 0.284 89 E C -0.923 175.436 176.600 -0.401 0.000 1.023 89 E CA -0.616 55.635 56.400 -0.248 0.000 0.819 89 E CB 0.906 30.447 29.700 -0.265 0.000 1.076 89 E HN -0.048 8.225 8.360 -0.146 0.000 0.396 90 I N 7.578 127.941 120.570 -0.343 0.000 2.433 90 I HA 0.222 4.145 4.170 -0.411 0.000 0.292 90 I C -1.742 174.231 176.117 -0.240 0.000 1.001 90 I CA -1.153 59.945 61.300 -0.338 0.000 1.119 90 I CB 3.054 40.907 38.000 -0.245 0.000 1.289 90 I HN -0.132 7.940 8.210 -0.230 0.000 0.438 91 Y N 5.732 126.020 120.300 -0.020 0.000 2.353 91 Y HA 0.079 4.639 4.550 0.017 0.000 0.340 91 Y C -1.105 174.808 175.900 0.022 0.000 0.972 91 Y CA -2.202 55.914 58.100 0.026 0.000 1.157 91 Y CB -0.277 38.233 38.460 0.085 0.000 1.157 91 Y HN 0.521 8.691 8.280 -0.184 0.000 0.495 92 L N 4.329 125.640 121.223 0.147 0.000 2.319 92 L HA 0.769 5.364 4.340 -0.012 -0.263 0.281 92 L C -0.819 176.062 176.870 0.018 0.000 1.005 92 L CA -1.634 53.209 54.840 0.005 0.000 0.828 92 L CB 1.673 43.660 42.059 -0.120 0.000 1.227 92 L HN -0.095 8.240 8.230 0.175 0.000 0.415 93 R N 4.530 125.023 120.500 -0.012 0.000 2.338 93 R HA 0.442 4.934 4.340 0.031 -0.133 0.317 93 R C -1.109 175.160 176.300 -0.052 0.000 0.968 93 R CA -1.879 54.214 56.100 -0.012 0.000 0.849 93 R CB 2.169 32.455 30.300 -0.023 0.000 1.128 93 R HN -0.113 8.140 8.270 -0.028 0.000 0.448 94 C N 6.398 125.721 119.300 0.039 0.000 2.370 94 C HA 0.338 4.886 4.460 -0.045 -0.114 0.354 94 C C 1.163 176.214 174.990 0.101 0.000 1.218 94 C CA -0.415 58.635 59.018 0.053 0.000 2.154 94 C CB 3.448 31.275 27.740 0.144 0.000 2.391 94 C HN 0.748 8.936 8.230 0.108 0.108 0.540 95 Q N 2.523 122.357 119.800 0.056 0.000 2.079 95 Q HA -0.329 4.033 4.340 0.036 0.000 0.200 95 Q C -0.895 175.198 176.000 0.155 0.000 0.974 95 Q CA 2.296 58.138 55.803 0.065 0.000 0.840 95 Q CB 0.389 29.142 28.738 0.026 0.000 0.898 95 Q HN 0.485 8.914 8.270 0.019 -0.147 0.430 96 D N -6.124 114.358 120.400 0.138 0.000 2.714 96 D HA 0.155 5.008 4.640 0.356 0.000 0.278 96 D C 0.481 176.576 176.300 -0.342 0.000 1.102 96 D CA -2.470 51.596 54.000 0.109 0.000 1.108 96 D CB 2.517 43.340 40.800 0.038 0.000 1.444 96 D HN -0.775 7.645 8.370 0.084 0.000 0.568 97 E N -2.078 117.676 120.200 -0.744 0.000 2.216 97 E HA -0.289 2.817 4.350 -2.074 0.000 0.192 97 E C 1.473 177.865 176.600 -0.347 0.000 0.988 97 E CA 3.584 59.301 56.400 -1.139 0.000 0.834 97 E CB -0.412 28.812 29.700 -0.793 0.000 0.772 97 E HN 0.266 8.422 8.360 -0.340 0.000 0.479 98 Q N -0.156 119.538 119.800 -0.176 0.000 1.975 98 Q HA -0.348 3.956 4.340 -0.059 0.000 0.205 98 Q C 2.394 178.396 176.000 0.003 0.000 0.990 98 Q CA 3.405 59.173 55.803 -0.058 0.000 0.845 98 Q CB -0.980 27.748 28.738 -0.016 0.000 0.913 98 Q HN 0.192 8.336 8.270 -0.170 0.024 0.420 99 Q N -1.020 118.808 119.800 0.048 0.000 2.181 99 Q HA -0.411 4.061 4.340 0.220 0.000 0.205 99 Q C 2.066 178.189 176.000 0.205 0.000 0.980 99 Q CA 3.091 58.994 55.803 0.166 0.000 0.862 99 Q CB -0.068 28.755 28.738 0.142 0.000 0.905 99 Q HN -0.392 8.153 8.270 0.019 -0.264 0.429 100 Y N 1.206 121.477 120.300 -0.048 0.000 2.070 100 Y HA -0.348 4.224 4.550 0.037 0.000 0.279 100 Y C 1.415 177.315 175.900 -0.000 0.000 1.134 100 Y CA 2.775 60.852 58.100 -0.040 0.000 1.113 100 Y CB -0.280 38.062 38.460 -0.197 0.000 0.981 100 Y HN -0.791 7.425 8.280 0.062 0.101 0.487 101 A N -1.769 120.904 122.820 -0.244 0.000 1.927 101 A HA -0.528 3.470 4.320 -0.537 0.000 0.220 101 A C 2.233 179.674 177.584 -0.239 0.000 1.185 101 A CA 3.327 55.175 52.037 -0.315 0.000 0.639 101 A CB -0.710 18.212 19.000 -0.129 0.000 0.820 101 A HN 0.494 8.651 8.150 0.013 0.000 0.451 102 R N -1.807 118.638 120.500 -0.091 0.000 2.082 102 R HA -0.339 4.007 4.340 0.011 0.000 0.228 102 R C 2.653 178.927 176.300 -0.043 0.000 1.140 102 R CA 3.437 59.537 56.100 0.000 0.000 0.920 102 R CB -0.103 30.233 30.300 0.060 0.000 0.828 102 R HN -0.505 7.732 8.270 -0.043 0.008 0.430 103 W N -1.436 119.756 121.300 -0.180 0.000 2.322 103 W HA -0.355 4.057 4.660 -0.413 0.000 0.326 103 W C 2.416 178.700 176.519 -0.391 0.000 1.224 103 W CA 3.758 60.915 57.345 -0.314 0.000 1.257 103 W CB -0.590 28.733 29.460 -0.229 0.000 1.174 103 W HN -0.090 8.251 8.180 0.268 0.000 0.460 104 M N -0.657 118.857 119.600 -0.142 0.000 2.308 104 M HA -0.609 3.779 4.480 -0.153 0.000 0.257 104 M C 1.587 177.754 176.300 -0.221 0.000 1.070 104 M CA 2.360 57.492 55.300 -0.280 0.000 1.080 104 M CB -0.993 31.157 32.600 -0.750 0.000 1.274 104 M HN 0.117 8.330 8.290 -0.128 0.000 0.434 105 A N -3.399 119.282 122.820 -0.231 0.000 1.958 105 A HA -0.344 3.906 4.320 -0.117 0.000 0.221 105 A C 2.121 179.697 177.584 -0.014 0.000 1.178 105 A CA 3.161 55.127 52.037 -0.119 0.000 0.642 105 A CB -1.080 17.827 19.000 -0.154 0.000 0.816 105 A HN -0.223 7.737 8.150 -0.316 0.000 0.453 106 G N -2.378 106.374 108.800 -0.080 0.000 2.402 106 G HA2 -0.298 3.779 3.960 0.196 0.000 0.216 106 G HA3 -0.298 3.306 3.960 -0.601 -0.005 0.216 106 G C 1.166 176.003 174.900 -0.105 0.000 1.162 106 G CA 1.836 46.860 45.100 -0.126 0.000 0.777 106 G HN 0.003 8.078 8.290 -0.150 0.124 0.539 107 C N 1.794 120.942 119.300 -0.254 0.000 2.432 107 C HA -0.457 4.023 4.460 0.032 0.000 0.277 107 C C 1.910 176.920 174.990 0.034 0.000 1.249 107 C CA 5.634 64.616 59.018 -0.060 0.000 1.725 107 C CB -0.347 27.360 27.740 -0.056 0.000 2.028 107 C HN -0.120 7.826 8.230 -0.325 0.089 0.477 108 R N -0.801 119.701 120.500 0.003 0.000 2.083 108 R HA -0.418 3.935 4.340 0.021 0.000 0.237 108 R C 2.324 178.651 176.300 0.045 0.000 1.137 108 R CA 3.780 59.891 56.100 0.018 0.000 0.951 108 R CB -0.330 29.965 30.300 -0.008 0.000 0.851 108 R HN -0.404 7.844 8.270 -0.037 0.000 0.434 109 L N -1.806 119.459 121.223 0.070 0.000 2.079 109 L HA -0.406 3.971 4.340 0.062 0.000 0.210 109 L C 1.053 177.977 176.870 0.091 0.000 1.081 109 L CA 2.875 57.768 54.840 0.088 0.000 0.752 109 L CB -0.316 41.822 42.059 0.132 0.000 0.896 109 L HN -0.420 7.850 8.230 0.067 0.000 0.433 110 A N -3.436 119.464 122.820 0.133 0.000 1.929 110 A HA -0.109 4.481 4.320 0.082 -0.221 0.216 110 A C 3.231 180.861 177.584 0.076 0.000 1.176 110 A CA 2.118 54.226 52.037 0.119 0.000 0.628 110 A CB -0.107 19.019 19.000 0.210 0.000 0.816 110 A HN -0.481 7.664 8.150 0.168 0.106 0.444 111 S N -0.435 115.308 115.700 0.072 0.000 2.370 111 S HA -0.277 4.456 4.470 0.049 -0.234 0.226 111 S C 1.606 176.226 174.600 0.034 0.000 1.033 111 S CA 3.253 61.483 58.200 0.048 0.000 1.011 111 S CB -0.023 63.202 63.200 0.041 0.000 0.852 111 S HN 0.103 8.382 8.310 0.081 0.080 0.457 112 K N -1.986 118.433 120.400 0.033 0.000 2.505 112 K HA -0.041 4.290 4.320 0.019 0.000 0.192 112 K C 1.270 177.883 176.600 0.021 0.000 1.025 112 K CA -0.440 55.861 56.287 0.023 0.000 1.086 112 K CB -0.240 32.272 32.500 0.019 0.000 0.840 112 K HN -0.322 7.943 8.250 0.039 0.009 0.514 113 G N -0.134 108.681 108.800 0.025 0.000 2.336 113 G HA2 -0.400 3.569 3.960 0.015 0.000 0.233 113 G HA3 -0.400 3.567 3.960 0.011 0.000 0.233 113 G C -0.338 174.571 174.900 0.015 0.000 1.053 113 G CA 0.652 45.762 45.100 0.016 0.000 0.625 113 G HN 0.142 8.218 8.290 0.032 0.234 0.511 114 R N -0.456 120.057 120.500 0.022 0.000 2.944 114 R HA -0.128 4.218 4.340 0.011 0.000 0.279 114 R C -1.500 174.814 176.300 0.023 0.000 1.048 114 R CA 0.764 56.877 56.100 0.022 0.000 1.196 114 R CB 0.521 30.841 30.300 0.033 0.000 1.134 114 R HN -0.489 7.690 8.270 0.025 0.106 0.525 115 T N -7.488 107.074 114.554 0.012 0.000 2.883 115 T HA 0.329 4.680 4.350 0.002 0.000 0.301 115 T C 0.861 175.552 174.700 -0.016 0.000 1.158 115 T CA -2.168 59.922 62.100 -0.017 0.000 1.007 115 T CB 2.780 71.606 68.868 -0.071 0.000 1.186 115 T HN -0.249 7.999 8.240 0.013 0.000 0.499 116 M N 2.241 121.799 119.600 -0.070 0.000 2.195 116 M HA -0.426 3.993 4.480 -0.101 0.000 0.260 116 M C 0.588 176.782 176.300 -0.176 0.000 1.066 116 M CA 3.761 58.946 55.300 -0.191 0.000 1.089 116 M CB 0.053 32.425 32.600 -0.378 0.000 1.377 116 M HN 0.749 8.981 8.290 -0.098 0.000 0.411 117 A N -3.460 119.278 122.820 -0.135 0.000 1.958 117 A HA -0.214 4.040 4.320 -0.111 0.000 0.221 117 A C 0.280 177.844 177.584 -0.033 0.000 1.178 117 A CA 1.529 53.511 52.037 -0.092 0.000 0.642 117 A CB -0.650 18.302 19.000 -0.080 0.000 0.816 117 A HN -0.233 7.807 8.150 -0.143 0.023 0.453 118 D N -2.486 117.911 120.400 -0.005 0.000 2.368 118 D HA -0.032 4.617 4.640 0.015 0.000 0.240 118 D C 1.370 177.712 176.300 0.071 0.000 1.169 118 D CA 0.429 54.446 54.000 0.028 0.000 0.906 118 D CB 1.364 42.184 40.800 0.033 0.000 1.187 118 D HN -0.515 7.719 8.370 -0.014 0.128 0.435 119 S N 3.051 118.787 115.700 0.059 0.000 2.383 119 S HA -0.256 4.269 4.470 0.093 0.000 0.227 119 S C 1.571 176.220 174.600 0.081 0.000 1.026 119 S CA 2.823 61.066 58.200 0.072 0.000 0.981 119 S CB 0.207 63.430 63.200 0.039 0.000 0.818 119 S HN 0.368 8.701 8.310 0.038 0.000 0.472 120 S N 1.592 117.329 115.700 0.061 0.000 2.413 120 S HA -0.400 4.079 4.470 0.015 0.000 0.237 120 S C 0.875 175.507 174.600 0.052 0.000 1.044 120 S CA 3.533 61.758 58.200 0.042 0.000 1.024 120 S CB -0.266 62.956 63.200 0.036 0.000 0.829 120 S HN -0.225 8.427 8.310 0.051 -0.312 0.475 121 Y N 1.694 121.986 120.300 -0.014 0.000 1.997 121 Y HA -0.456 4.083 4.550 -0.019 0.000 0.265 121 Y C 1.548 177.431 175.900 -0.027 0.000 1.193 121 Y CA 3.193 61.282 58.100 -0.018 0.000 1.106 121 Y CB -0.782 37.671 38.460 -0.012 0.000 0.940 121 Y HN -0.822 7.558 8.280 0.213 0.028 0.494 122 T N -1.477 112.890 114.554 -0.313 0.000 2.803 122 T HA -0.405 3.520 4.350 -0.708 0.000 0.269 122 T C 2.374 176.932 174.700 -0.237 0.000 1.052 122 T CA 3.536 65.404 62.100 -0.388 0.000 1.136 122 T CB -0.915 67.876 68.868 -0.128 0.000 0.864 122 T HN -0.393 7.877 8.240 0.051 0.000 0.467 123 S N -0.787 114.834 115.700 -0.131 0.000 2.440 123 S HA -0.217 4.210 4.470 -0.072 0.000 0.238 123 S C 1.962 176.500 174.600 -0.104 0.000 1.010 123 S CA 3.081 61.229 58.200 -0.085 0.000 0.972 123 S CB -0.382 62.793 63.200 -0.043 0.000 0.774 123 S HN -0.610 7.517 8.310 -0.087 0.130 0.501 124 E N 0.694 120.803 120.200 -0.152 0.000 2.075 124 E HA -0.097 4.193 4.350 -0.100 0.000 0.190 124 E C 2.158 178.657 176.600 -0.169 0.000 0.969 124 E CA 2.466 58.780 56.400 -0.143 0.000 0.815 124 E CB 0.373 29.992 29.700 -0.135 0.000 0.776 124 E HN -0.449 7.631 8.360 -0.193 0.164 0.457 125 V N 0.479 120.228 119.914 -0.275 0.000 2.324 125 V HA -0.658 3.331 4.120 -0.218 0.000 0.250 125 V C 1.911 177.927 176.094 -0.130 0.000 1.060 125 V CA 4.658 66.812 62.300 -0.244 0.000 1.042 125 V CB -0.382 31.227 31.823 -0.356 0.000 0.650 125 V HN -0.648 7.305 8.190 -0.395 0.000 0.450 126 Q N -1.957 117.773 119.800 -0.116 0.000 1.941 126 Q HA -0.331 3.981 4.340 -0.046 0.000 0.201 126 Q C 2.172 178.164 176.000 -0.013 0.000 0.982 126 Q CA 2.912 58.682 55.803 -0.056 0.000 0.839 126 Q CB -0.752 27.954 28.738 -0.053 0.000 0.904 126 Q HN -0.242 7.926 8.270 -0.153 0.009 0.427 127 A N -0.110 122.700 122.820 -0.018 0.000 1.954 127 A HA -0.359 3.980 4.320 0.033 0.000 0.222 127 A C 2.388 180.020 177.584 0.080 0.000 1.199 127 A CA 2.864 54.911 52.037 0.017 0.000 0.657 127 A CB -0.890 18.098 19.000 -0.021 0.000 0.823 127 A HN -0.627 7.497 8.150 -0.044 0.000 0.463 128 I N -1.646 118.961 120.570 0.063 0.000 2.094 128 I HA -0.614 3.705 4.170 0.248 0.000 0.234 128 I C 1.677 177.908 176.117 0.191 0.000 1.063 128 I CA 4.396 65.795 61.300 0.165 0.000 1.328 128 I CB -0.098 37.972 38.000 0.117 0.000 1.058 128 I HN -0.355 7.840 8.210 0.001 0.015 0.400 129 L N -1.520 119.759 121.223 0.094 0.000 2.082 129 L HA -0.579 3.798 4.340 0.062 0.000 0.223 129 L C 2.255 179.173 176.870 0.079 0.000 1.086 129 L CA 3.223 58.101 54.840 0.064 0.000 0.793 129 L CB -0.628 41.440 42.059 0.015 0.000 0.896 129 L HN -0.541 7.717 8.230 0.047 0.000 0.441 130 A N -1.930 120.943 122.820 0.088 0.000 1.840 130 A HA -0.252 4.098 4.320 0.050 0.000 0.214 130 A C 1.545 179.197 177.584 0.113 0.000 1.198 130 A CA 2.684 54.770 52.037 0.082 0.000 0.608 130 A CB -0.748 18.297 19.000 0.074 0.000 0.839 130 A HN -0.285 7.907 8.150 0.083 0.007 0.443 131 F N 0.260 120.228 119.950 0.029 0.000 2.063 131 F HA -0.512 4.031 4.527 0.028 0.000 0.297 131 F C 1.441 177.269 175.800 0.047 0.000 1.099 131 F CA 2.855 60.878 58.000 0.037 0.000 1.220 131 F CB -0.070 38.957 39.000 0.046 0.000 0.972 131 F HN -0.215 8.259 8.300 0.290 0.000 0.487 132 L N -3.577 117.615 121.223 -0.050 0.000 1.990 132 L HA -0.609 3.544 4.340 -0.312 0.000 0.213 132 L C 2.110 178.887 176.870 -0.156 0.000 1.072 132 L CA 3.380 58.139 54.840 -0.135 0.000 0.755 132 L CB -0.917 41.201 42.059 0.098 0.000 0.889 132 L HN 0.216 8.574 8.230 0.211 -0.002 0.432 133 S N -1.392 114.268 115.700 -0.066 0.000 2.374 133 S HA -0.316 4.129 4.470 -0.041 0.000 0.227 133 S C 2.074 176.617 174.600 -0.095 0.000 1.037 133 S CA 2.993 61.161 58.200 -0.054 0.000 1.024 133 S CB -0.226 62.965 63.200 -0.016 0.000 0.861 133 S HN -0.542 7.685 8.310 -0.014 0.075 0.456 134 L N -0.461 120.684 121.223 -0.130 0.000 2.017 134 L HA -0.352 3.943 4.340 -0.076 0.000 0.208 134 L C 1.049 177.807 176.870 -0.185 0.000 1.073 134 L CA 2.542 57.303 54.840 -0.131 0.000 0.745 134 L CB -0.235 41.761 42.059 -0.105 0.000 0.894 134 L HN -0.524 7.538 8.230 -0.123 0.093 0.432 135 Q N -4.842 114.759 119.800 -0.331 0.000 2.156 135 Q HA -0.378 3.798 4.340 -0.272 0.000 0.211 135 Q C 0.835 176.740 176.000 -0.160 0.000 0.995 135 Q CA 1.643 57.270 55.803 -0.294 0.000 0.877 135 Q CB -0.069 28.443 28.738 -0.376 0.000 0.920 135 Q HN -0.555 7.430 8.270 -0.475 0.000 0.416 136 R N -1.175 119.246 120.500 -0.132 0.000 2.829 136 R HA -0.195 4.094 4.340 -0.084 0.000 0.267 136 R C -0.083 176.175 176.300 -0.069 0.000 0.985 136 R CA 0.920 56.968 56.100 -0.086 0.000 1.128 136 R CB 0.122 30.383 30.300 -0.065 0.000 1.010 136 R HN -0.583 7.594 8.270 -0.147 0.005 0.449 137 T N 0.000 114.522 114.554 -0.053 0.000 3.816 137 T HA 0.000 4.325 4.350 -0.042 0.000 0.228 137 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 137 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 137 T HN 0.000 8.209 8.240 -0.052 0.000 0.658