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 1q8x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASGVAVSDG VIKVFNDMKV RKSSTPEEVK KRKKAVLFCL SEDKKNIILE DATA SEQUENCE EGKEILVGDV GQTVDDPYAT FVKMLPDKDC RYALYDATYE TKESKKEDLV DATA SEQUENCE FIFWAPESAP LKSKMIYASS KDAIKKKLTG IKHELQANCY EEVKDRCTLA DATA SEQUENCE EKLGGSAVIS LEGKPL 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 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 A N 0.425 123.250 122.820 0.007 0.000 2.816 2 A HA 0.276 4.600 4.320 0.008 0.000 0.208 2 A C -1.227 176.364 177.584 0.012 0.000 0.896 2 A CA -0.135 51.907 52.037 0.009 0.000 1.183 2 A CB 0.293 19.297 19.000 0.008 0.000 1.249 2 A HN -0.032 8.122 8.150 0.008 0.000 0.484 3 S N 0.410 116.117 115.700 0.012 0.000 2.589 3 S HA -0.077 4.405 4.470 0.020 0.000 0.265 3 S C 0.132 174.741 174.600 0.015 0.000 1.342 3 S CA 1.182 59.391 58.200 0.015 0.000 1.005 3 S CB 0.622 63.830 63.200 0.013 0.000 0.909 3 S HN -0.381 7.935 8.310 0.010 0.000 0.555 4 G N 1.086 109.897 108.800 0.019 0.000 2.343 4 G HA2 0.010 3.977 3.960 0.012 0.000 0.298 4 G HA3 0.010 3.980 3.960 0.016 0.000 0.298 4 G C -2.984 171.930 174.900 0.023 0.000 1.644 4 G CA -0.197 44.913 45.100 0.017 0.000 0.958 4 G HN 0.005 8.309 8.290 0.023 0.000 0.702 5 V N 0.946 120.871 119.914 0.018 0.000 2.839 5 V HA 0.041 4.268 4.120 0.030 -0.089 0.284 5 V C -2.879 173.221 176.094 0.010 0.000 1.397 5 V CA -0.183 62.130 62.300 0.021 0.000 0.938 5 V CB 2.225 34.062 31.823 0.024 0.000 1.112 5 V HN 0.162 8.359 8.190 0.012 0.000 0.443 6 A N 9.088 131.917 122.820 0.015 0.000 2.340 6 A HA 0.457 4.777 4.320 0.000 0.000 0.297 6 A C -0.935 176.657 177.584 0.013 0.000 1.195 6 A CA -1.440 50.602 52.037 0.009 0.000 0.769 6 A CB 1.728 20.735 19.000 0.012 0.000 1.163 6 A HN 0.737 8.778 8.150 0.024 0.123 0.472 7 V N 3.907 123.821 119.914 0.000 0.000 3.032 7 V HA -0.260 4.115 4.120 0.008 -0.251 0.307 7 V C 1.123 177.231 176.094 0.023 0.000 1.097 7 V CA 0.499 62.800 62.300 0.002 0.000 1.191 7 V CB 0.113 31.922 31.823 -0.024 0.000 0.964 7 V HN 0.476 8.659 8.190 -0.011 0.000 0.494 8 S N 3.040 118.765 115.700 0.041 0.000 2.622 8 S HA -0.012 4.483 4.470 0.042 0.000 0.236 8 S C 0.830 175.463 174.600 0.056 0.000 0.956 8 S CA -0.351 57.879 58.200 0.051 0.000 0.971 8 S CB 0.219 63.459 63.200 0.067 0.000 0.782 8 S HN 0.460 8.798 8.310 0.046 0.000 0.468 9 D N 1.048 121.478 120.400 0.048 0.000 3.737 9 D HA -0.403 4.267 4.640 0.049 0.000 0.202 9 D C 1.818 178.169 176.300 0.085 0.000 1.425 9 D CA 1.880 55.914 54.000 0.056 0.000 2.310 9 D CB -2.059 38.770 40.800 0.049 0.000 1.268 9 D HN -0.084 8.208 8.370 0.035 0.099 0.410 10 G N -0.561 108.297 108.800 0.096 0.000 2.517 10 G HA2 -0.367 3.661 3.960 0.113 0.000 0.222 10 G HA3 -0.367 3.668 3.960 0.124 0.000 0.222 10 G C 0.933 175.948 174.900 0.193 0.000 1.109 10 G CA 2.025 47.202 45.100 0.127 0.000 0.746 10 G HN 0.375 8.622 8.290 0.083 0.092 0.576 11 V N 1.662 121.686 119.914 0.184 0.000 2.453 11 V HA -0.557 3.858 4.120 0.490 0.000 0.252 11 V C 1.660 177.893 176.094 0.232 0.000 1.068 11 V CA 3.194 65.618 62.300 0.206 0.000 1.070 11 V CB -0.166 31.615 31.823 -0.070 0.000 0.664 11 V HN -0.481 7.756 8.190 0.130 0.031 0.461 12 I N -0.853 119.834 120.570 0.194 0.000 2.584 12 I HA -0.352 4.056 4.170 0.397 0.000 0.255 12 I C 0.836 177.099 176.117 0.244 0.000 1.145 12 I CA 2.668 64.125 61.300 0.261 0.000 1.462 12 I CB -0.085 38.020 38.000 0.176 0.000 1.102 12 I HN 0.592 8.725 8.210 0.143 0.163 0.433 13 K N 0.288 120.797 120.400 0.181 0.000 2.032 13 K HA -0.373 4.008 4.320 0.100 0.000 0.209 13 K C 2.298 178.988 176.600 0.150 0.000 1.048 13 K CA 3.745 60.112 56.287 0.134 0.000 0.927 13 K CB -0.176 32.389 32.500 0.109 0.000 0.712 13 K HN -0.690 7.543 8.250 0.168 0.118 0.441 14 V N -1.692 118.354 119.914 0.221 0.000 2.719 14 V HA -0.229 4.101 4.120 0.122 -0.136 0.252 14 V C 0.796 177.063 176.094 0.288 0.000 1.065 14 V CA 2.486 64.910 62.300 0.207 0.000 1.086 14 V CB 0.206 32.144 31.823 0.193 0.000 0.700 14 V HN 0.019 8.368 8.190 0.266 0.000 0.467 15 F N 1.733 121.813 119.950 0.216 0.000 2.146 15 F HA -0.293 4.371 4.527 0.229 0.000 0.298 15 F C 0.973 176.844 175.800 0.117 0.000 1.096 15 F CA 2.208 60.329 58.000 0.200 0.000 1.275 15 F CB -0.255 38.865 39.000 0.201 0.000 1.008 15 F HN -0.606 7.877 8.300 0.501 0.117 0.480 16 N N -1.836 116.824 118.700 -0.067 0.000 2.348 16 N HA -0.346 4.153 4.740 -0.402 0.000 0.185 16 N C 1.779 177.208 175.510 -0.137 0.000 1.019 16 N CA 2.988 55.920 53.050 -0.197 0.000 0.880 16 N CB -1.044 37.404 38.487 -0.066 0.000 0.965 16 N HN 0.457 8.803 8.380 0.121 0.106 0.437 17 D N -0.664 119.710 120.400 -0.044 0.000 2.240 17 D HA -0.069 4.546 4.640 -0.042 0.000 0.206 17 D C 1.756 178.039 176.300 -0.029 0.000 0.963 17 D CA 2.718 56.702 54.000 -0.028 0.000 0.863 17 D CB -0.265 40.538 40.800 0.004 0.000 0.973 17 D HN -0.690 7.535 8.370 0.017 0.155 0.501 18 M N 0.102 119.704 119.600 0.004 0.000 2.254 18 M HA -0.220 4.270 4.480 0.018 0.000 0.265 18 M C 2.167 178.463 176.300 -0.008 0.000 1.066 18 M CA 1.659 56.984 55.300 0.041 0.000 1.123 18 M CB -0.740 31.977 32.600 0.196 0.000 1.388 18 M HN -0.873 7.327 8.290 0.040 0.114 0.425 19 K N -1.386 118.928 120.400 -0.144 0.000 2.057 19 K HA -0.259 4.018 4.320 -0.072 0.000 0.207 19 K C 0.243 176.797 176.600 -0.076 0.000 1.049 19 K CA 2.684 58.875 56.287 -0.161 0.000 0.931 19 K CB 0.506 32.793 32.500 -0.355 0.000 0.714 19 K HN -0.233 7.849 8.250 -0.251 0.017 0.440 20 V N -1.864 118.004 119.914 -0.077 0.000 2.834 20 V HA 0.002 4.099 4.120 -0.038 0.000 0.313 20 V C -0.929 175.144 176.094 -0.035 0.000 1.060 20 V CA -2.215 60.056 62.300 -0.048 0.000 0.989 20 V CB 1.497 33.290 31.823 -0.050 0.000 1.041 20 V HN -0.806 7.316 8.190 -0.098 0.009 0.459 21 R N 1.818 122.301 120.500 -0.028 0.000 2.870 21 R HA -0.009 4.312 4.340 -0.031 0.000 0.254 21 R C -0.699 175.584 176.300 -0.029 0.000 1.392 21 R CA -1.075 55.008 56.100 -0.029 0.000 1.322 21 R CB -1.922 28.361 30.300 -0.027 0.000 1.205 21 R HN 0.141 8.396 8.270 -0.026 0.000 0.597 22 K N 5.183 125.565 120.400 -0.029 0.000 2.046 22 K HA -0.177 4.129 4.320 -0.024 0.000 0.248 22 K C -0.893 175.691 176.600 -0.026 0.000 1.123 22 K CA 0.630 56.901 56.287 -0.026 0.000 1.145 22 K CB -1.636 30.849 32.500 -0.025 0.000 1.028 22 K HN -0.059 8.172 8.250 -0.031 0.000 0.354 23 S N 2.551 118.236 115.700 -0.024 0.000 2.757 23 S HA 0.250 4.706 4.470 -0.022 0.000 0.285 23 S C -0.983 173.605 174.600 -0.020 0.000 1.196 23 S CA -0.458 57.729 58.200 -0.023 0.000 0.856 23 S CB 2.297 65.482 63.200 -0.026 0.000 1.212 23 S HN -0.005 8.292 8.310 -0.023 0.000 0.516 24 S N -1.680 114.009 115.700 -0.019 0.000 6.768 24 S HA 0.054 4.514 4.470 -0.016 0.000 0.077 24 S C -1.158 173.433 174.600 -0.016 0.000 1.316 24 S CA 0.565 58.755 58.200 -0.016 0.000 1.269 24 S CB 0.666 63.858 63.200 -0.014 0.000 1.717 24 S HN 0.332 8.630 8.310 -0.020 0.000 0.552 25 T N 4.008 118.554 114.554 -0.015 0.000 2.771 25 T HA 0.397 4.739 4.350 -0.013 0.000 0.290 25 T C -1.299 173.391 174.700 -0.016 0.000 1.005 25 T CA -1.865 60.227 62.100 -0.014 0.000 0.944 25 T CB -0.410 68.451 68.868 -0.012 0.000 1.147 25 T HN -0.139 8.093 8.240 -0.015 0.000 0.534 26 P HA -0.004 4.405 4.420 -0.018 0.000 0.231 26 P C -0.395 176.896 177.300 -0.016 0.000 1.168 26 P CA 1.492 64.582 63.100 -0.016 0.000 0.779 26 P CB 0.141 31.833 31.700 -0.014 0.000 0.844 27 E N -3.704 116.487 120.200 -0.014 0.000 2.370 27 E HA -0.027 4.315 4.350 -0.014 0.000 0.194 27 E C -0.386 176.205 176.600 -0.016 0.000 1.057 27 E CA 0.457 56.848 56.400 -0.014 0.000 1.011 27 E CB -1.284 28.408 29.700 -0.012 0.000 1.132 27 E HN 0.345 8.643 8.360 -0.014 0.053 0.450 28 E N -2.631 117.559 120.200 -0.018 0.000 3.001 28 E HA 0.126 4.464 4.350 -0.020 0.000 0.211 28 E C 1.988 178.574 176.600 -0.024 0.000 1.026 28 E CA 0.865 57.252 56.400 -0.020 0.000 1.614 28 E CB 2.539 32.228 29.700 -0.018 0.000 1.672 28 E HN -0.608 7.641 8.360 -0.018 0.100 0.869 29 V N -0.825 119.074 119.914 -0.025 0.000 2.546 29 V HA -0.387 3.715 4.120 -0.030 0.000 0.254 29 V C 0.759 176.833 176.094 -0.032 0.000 1.076 29 V CA 3.943 66.226 62.300 -0.029 0.000 1.087 29 V CB -0.704 31.102 31.823 -0.028 0.000 0.674 29 V HN -0.414 7.763 8.190 -0.022 0.000 0.470 30 K N -3.049 117.334 120.400 -0.029 0.000 2.296 30 K HA -0.221 4.080 4.320 -0.032 0.000 0.200 30 K C 0.823 177.403 176.600 -0.033 0.000 1.048 30 K CA 2.085 58.354 56.287 -0.029 0.000 0.966 30 K CB -0.636 31.850 32.500 -0.023 0.000 0.754 30 K HN -0.059 8.145 8.250 -0.025 0.032 0.466 31 K N -0.376 120.005 120.400 -0.032 0.000 2.827 31 K HA 0.065 4.363 4.320 -0.035 0.000 0.222 31 K C -1.008 175.567 176.600 -0.042 0.000 1.114 31 K CA -1.347 54.920 56.287 -0.034 0.000 1.206 31 K CB -0.416 32.067 32.500 -0.028 0.000 1.035 31 K HN -0.052 7.995 8.250 -0.029 0.186 0.464 32 R N 0.148 120.618 120.500 -0.050 0.000 2.297 32 R HA 0.004 4.313 4.340 -0.052 0.000 0.308 32 R C -0.843 175.408 176.300 -0.082 0.000 1.029 32 R CA -1.224 54.840 56.100 -0.059 0.000 0.929 32 R CB 1.789 32.054 30.300 -0.057 0.000 1.046 32 R HN -0.729 7.410 8.270 -0.049 0.102 0.461 33 K N 4.780 125.128 120.400 -0.087 0.000 2.294 33 K HA -0.062 4.280 4.320 -0.122 -0.095 0.288 33 K C -0.382 176.114 176.600 -0.174 0.000 1.072 33 K CA 0.553 56.768 56.287 -0.120 0.000 0.960 33 K CB -0.781 31.657 32.500 -0.103 0.000 1.043 33 K HN 0.400 8.607 8.250 -0.071 0.000 0.455 34 K N 3.590 123.843 120.400 -0.246 0.000 2.147 34 K HA -0.345 3.797 4.320 -0.296 0.000 0.205 34 K C -1.093 175.147 176.600 -0.600 0.000 1.049 34 K CA 2.386 58.429 56.287 -0.406 0.000 0.936 34 K CB 0.631 32.834 32.500 -0.494 0.000 0.722 34 K HN 0.513 8.448 8.250 -0.213 0.187 0.446 35 A N -5.986 116.538 122.820 -0.492 0.000 2.491 35 A HA 0.459 4.755 4.320 -0.336 -0.178 0.293 35 A C -2.982 174.470 177.584 -0.221 0.000 1.047 35 A CA -0.887 50.897 52.037 -0.422 0.000 0.735 35 A CB 2.859 21.446 19.000 -0.688 0.000 1.281 35 A HN -0.351 7.556 8.150 -0.367 0.022 0.398 36 V N 0.142 119.943 119.914 -0.188 0.000 2.311 36 V HA 0.363 4.355 4.120 -0.213 0.000 0.275 36 V C -1.765 174.155 176.094 -0.290 0.000 1.022 36 V CA -1.913 60.232 62.300 -0.258 0.000 0.830 36 V CB 0.425 32.039 31.823 -0.349 0.000 1.012 36 V HN -0.012 8.075 8.190 -0.171 0.000 0.452 37 L N 7.664 128.794 121.223 -0.155 0.000 2.278 37 L HA 0.244 4.833 4.340 0.113 -0.181 0.287 37 L C -0.318 176.487 176.870 -0.110 0.000 1.072 37 L CA 0.049 54.880 54.840 -0.014 0.000 0.819 37 L CB -0.739 41.368 42.059 0.081 0.000 1.176 37 L HN -0.263 7.896 8.230 -0.119 0.000 0.435 38 F N 5.328 125.356 119.950 0.130 0.000 2.291 38 F HA -0.033 4.562 4.527 0.113 0.000 0.305 38 F C 0.122 176.007 175.800 0.142 0.000 1.171 38 F CA 1.063 59.154 58.000 0.152 0.000 1.090 38 F CB 1.978 41.116 39.000 0.229 0.000 1.436 38 F HN 0.999 9.419 8.300 0.416 0.129 0.509 39 C N -2.982 116.545 119.300 0.379 0.000 3.199 39 C HA 0.143 4.701 4.460 0.162 0.000 0.392 39 C C -1.841 173.282 174.990 0.222 0.000 1.050 39 C CA -0.617 58.528 59.018 0.211 0.000 1.222 39 C CB 3.316 31.113 27.740 0.095 0.000 1.595 39 C HN 0.186 8.700 8.230 0.473 0.000 0.560 40 L N 6.443 127.789 121.223 0.205 0.000 2.578 40 L HA -0.067 4.406 4.340 0.222 0.000 0.279 40 L C 0.106 177.042 176.870 0.109 0.000 1.227 40 L CA 1.153 56.103 54.840 0.183 0.000 0.900 40 L CB 0.304 42.455 42.059 0.154 0.000 1.144 40 L HN 0.677 8.989 8.230 0.138 0.000 0.496 41 S N 6.018 121.780 115.700 0.103 0.000 2.580 41 S HA -0.151 4.367 4.470 0.079 0.000 0.261 41 S C 1.173 175.804 174.600 0.053 0.000 1.366 41 S CA 0.592 58.838 58.200 0.076 0.000 0.996 41 S CB 0.966 64.207 63.200 0.069 0.000 0.902 41 S HN 0.696 8.967 8.310 0.114 0.107 0.566 42 E N 0.734 120.959 120.200 0.042 0.000 2.150 42 E HA -0.312 4.052 4.350 0.024 0.000 0.193 42 E C 1.534 178.150 176.600 0.026 0.000 0.985 42 E CA 2.923 59.340 56.400 0.029 0.000 0.814 42 E CB -0.186 29.529 29.700 0.025 0.000 0.752 42 E HN 0.540 8.926 8.360 0.044 0.000 0.466 43 D N -2.742 117.677 120.400 0.030 0.000 2.309 43 D HA -0.197 4.456 4.640 0.022 0.000 0.212 43 D C -0.301 176.015 176.300 0.027 0.000 0.968 43 D CA 1.178 55.194 54.000 0.027 0.000 0.882 43 D CB 0.232 41.049 40.800 0.028 0.000 0.918 43 D HN -0.462 7.912 8.370 0.035 0.018 0.503 44 K N -4.709 115.711 120.400 0.034 0.000 3.251 44 K HA -0.354 3.991 4.320 0.041 0.000 0.282 44 K C -1.489 175.136 176.600 0.042 0.000 1.201 44 K CA 1.263 57.571 56.287 0.035 0.000 0.827 44 K CB -1.912 30.602 32.500 0.022 0.000 1.286 44 K HN -0.437 7.660 8.250 0.039 0.175 0.503 45 K N -4.328 116.099 120.400 0.046 0.000 2.929 45 K HA 0.143 4.603 4.320 0.048 -0.111 0.155 45 K C -2.262 174.364 176.600 0.043 0.000 1.096 45 K CA -0.031 56.282 56.287 0.043 0.000 1.123 45 K CB 1.335 33.853 32.500 0.030 0.000 0.757 45 K HN -0.589 7.671 8.250 0.048 0.020 0.405 46 N N -2.213 116.520 118.700 0.055 0.000 2.425 46 N HA 0.252 5.164 4.740 0.040 -0.148 0.289 46 N C -2.009 173.544 175.510 0.072 0.000 1.074 46 N CA -0.559 52.522 53.050 0.052 0.000 0.905 46 N CB 3.882 42.398 38.487 0.048 0.000 1.586 46 N HN -0.716 7.703 8.380 0.066 0.000 0.490 47 I N 3.566 124.170 120.570 0.056 0.000 2.436 47 I HA 0.175 4.414 4.170 0.114 0.000 0.289 47 I C -0.820 175.351 176.117 0.088 0.000 1.083 47 I CA -0.329 61.011 61.300 0.067 0.000 1.372 47 I CB -1.889 36.106 38.000 -0.009 0.000 1.408 47 I HN 0.444 8.637 8.210 0.034 0.037 0.516 48 I N 1.467 122.136 120.570 0.165 0.000 3.466 48 I HA 0.584 4.869 4.170 0.193 0.000 0.311 48 I C -1.950 174.410 176.117 0.404 0.000 1.155 48 I CA -2.456 58.974 61.300 0.217 0.000 0.959 48 I CB 3.575 41.669 38.000 0.156 0.000 1.332 48 I HN -0.509 7.818 8.210 0.195 0.000 0.483 49 L N -5.029 116.419 121.223 0.375 0.000 2.313 49 L HA 0.432 5.062 4.340 0.484 0.000 0.268 49 L C -0.650 176.288 176.870 0.113 0.000 1.010 49 L CA -1.247 53.784 54.840 0.319 0.000 0.814 49 L CB 1.447 43.616 42.059 0.182 0.000 1.304 49 L HN -0.031 8.358 8.230 0.265 0.000 0.441 50 E N -0.366 119.837 120.200 0.005 0.000 3.188 50 E HA 0.052 4.421 4.350 0.031 0.000 0.262 50 E C -0.153 176.435 176.600 -0.019 0.000 1.341 50 E CA -0.386 56.014 56.400 -0.001 0.000 1.140 50 E CB 1.071 30.760 29.700 -0.019 0.000 1.306 50 E HN 0.101 8.404 8.360 -0.095 0.000 0.694 51 E N -1.747 118.443 120.200 -0.018 0.000 2.475 51 E HA 0.118 4.456 4.350 -0.020 0.000 0.205 51 E C 0.133 176.717 176.600 -0.026 0.000 0.822 51 E CA 0.312 56.701 56.400 -0.018 0.000 1.240 51 E CB 1.166 30.863 29.700 -0.004 0.000 1.222 51 E HN 0.263 8.616 8.360 -0.013 0.000 0.581 52 G N -0.247 108.539 108.800 -0.023 0.000 5.001 52 G HA2 0.091 4.035 3.960 -0.027 0.000 0.304 52 G HA3 0.091 4.041 3.960 -0.016 0.000 0.304 52 G C -0.527 174.359 174.900 -0.024 0.000 1.400 52 G CA 0.023 45.110 45.100 -0.023 0.000 1.029 52 G HN -0.229 8.050 8.290 -0.018 0.000 0.584 53 K N -0.100 120.278 120.400 -0.036 0.000 3.054 53 K HA 0.239 4.549 4.320 -0.017 0.000 0.203 53 K C -1.626 174.950 176.600 -0.040 0.000 1.126 53 K CA -0.304 55.966 56.287 -0.029 0.000 1.023 53 K CB 0.969 33.456 32.500 -0.023 0.000 0.722 53 K HN -0.118 8.102 8.250 -0.050 0.000 0.441 54 E N -1.769 118.398 120.200 -0.054 0.000 2.155 54 E HA 0.602 5.060 4.350 -0.083 -0.158 0.264 54 E C -0.746 175.813 176.600 -0.067 0.000 0.886 54 E CA -1.590 54.762 56.400 -0.079 0.000 0.752 54 E CB 1.161 30.798 29.700 -0.106 0.000 1.133 54 E HN -0.455 7.876 8.360 -0.048 0.000 0.414 55 I N 5.508 126.030 120.570 -0.080 0.000 2.365 55 I HA 0.067 4.207 4.170 -0.050 0.000 0.291 55 I C -0.779 175.256 176.117 -0.138 0.000 1.004 55 I CA -0.435 60.814 61.300 -0.085 0.000 1.311 55 I CB 1.214 39.179 38.000 -0.059 0.000 1.401 55 I HN 0.127 8.283 8.210 -0.089 0.000 0.491 56 L N 4.677 125.843 121.223 -0.095 0.000 2.543 56 L HA 0.433 4.903 4.340 -0.115 -0.200 0.231 56 L C 0.813 177.622 176.870 -0.102 0.000 1.194 56 L CA -0.095 54.687 54.840 -0.097 0.000 0.823 56 L CB 0.712 42.734 42.059 -0.062 0.000 1.374 56 L HN 0.357 8.548 8.230 -0.065 0.000 0.507 57 V N -7.317 112.546 119.914 -0.084 0.000 2.788 57 V HA 0.251 4.327 4.120 -0.074 0.000 0.241 57 V C 1.788 177.859 176.094 -0.038 0.000 1.083 57 V CA 1.670 63.929 62.300 -0.068 0.000 1.103 57 V CB 0.183 31.964 31.823 -0.071 0.000 0.800 57 V HN 0.110 8.255 8.190 -0.076 0.000 0.476 58 G N 1.258 110.036 108.800 -0.036 0.000 2.470 58 G HA2 -0.339 3.608 3.960 -0.022 0.000 0.220 58 G HA3 -0.339 3.657 3.960 -0.025 -0.051 0.220 58 G C 0.772 175.662 174.900 -0.016 0.000 1.121 58 G CA 2.326 47.411 45.100 -0.024 0.000 0.766 58 G HN 0.525 8.725 8.290 -0.043 0.065 0.553 59 D N 1.372 121.762 120.400 -0.017 0.000 2.228 59 D HA -0.285 4.351 4.640 -0.007 0.000 0.203 59 D C 1.691 177.994 176.300 0.004 0.000 0.988 59 D CA 3.449 57.445 54.000 -0.007 0.000 0.864 59 D CB -0.283 40.512 40.800 -0.007 0.000 0.928 59 D HN -0.134 8.175 8.370 -0.026 0.045 0.469 60 V N -1.493 118.425 119.914 0.007 0.000 2.568 60 V HA -0.241 4.032 4.120 0.030 -0.136 0.253 60 V C 0.566 176.667 176.094 0.012 0.000 1.072 60 V CA 2.537 64.848 62.300 0.018 0.000 1.084 60 V CB -0.039 31.796 31.823 0.020 0.000 0.676 60 V HN -0.712 7.440 8.190 0.000 0.037 0.469 61 G N -6.035 102.767 108.800 0.003 0.000 4.110 61 G HA2 0.181 4.144 3.960 0.005 0.000 0.292 61 G HA3 0.181 4.140 3.960 -0.001 0.000 0.292 61 G C -1.250 173.649 174.900 -0.001 0.000 1.020 61 G CA 0.340 45.441 45.100 0.001 0.000 0.808 61 G HN -0.287 7.856 8.290 -0.001 0.147 0.474 62 Q N 0.312 120.111 119.800 -0.001 0.000 2.642 62 Q HA 0.187 4.525 4.340 -0.004 0.000 0.202 62 Q C -0.069 175.931 176.000 -0.001 0.000 0.845 62 Q CA 1.170 56.971 55.803 -0.003 0.000 0.873 62 Q CB 1.988 30.722 28.738 -0.007 0.000 1.190 62 Q HN -0.461 7.682 8.270 0.001 0.128 0.642 63 T N -1.144 113.411 114.554 0.001 0.000 3.332 63 T HA 0.173 4.525 4.350 0.003 0.000 0.304 63 T C -1.149 173.555 174.700 0.007 0.000 0.971 63 T CA 0.043 62.145 62.100 0.002 0.000 0.954 63 T CB 1.005 69.873 68.868 -0.000 0.000 1.175 63 T HN -0.219 8.021 8.240 0.000 0.000 0.519 64 V N 1.741 121.661 119.914 0.010 0.000 2.532 64 V HA 0.135 4.266 4.120 0.018 0.000 0.294 64 V C -1.603 174.505 176.094 0.023 0.000 1.036 64 V CA -0.634 61.677 62.300 0.018 0.000 0.876 64 V CB 2.977 34.813 31.823 0.022 0.000 1.012 64 V HN -0.046 8.149 8.190 0.008 0.000 0.432 65 D N 4.559 124.974 120.400 0.025 0.000 2.178 65 D HA -0.121 4.532 4.640 0.023 0.000 0.202 65 D C -0.498 175.826 176.300 0.040 0.000 0.974 65 D CA 2.433 56.449 54.000 0.027 0.000 0.841 65 D CB 0.533 41.347 40.800 0.023 0.000 0.953 65 D HN 0.460 8.843 8.370 0.022 0.000 0.478 66 D N -2.538 117.892 120.400 0.050 0.000 2.421 66 D HA 0.439 5.127 4.640 0.081 0.000 0.254 66 D C -1.519 174.841 176.300 0.099 0.000 1.238 66 D CA -2.359 51.687 54.000 0.076 0.000 0.919 66 D CB 3.032 43.877 40.800 0.074 0.000 1.152 66 D HN -0.404 7.971 8.370 0.044 0.022 0.552 67 P HA -0.070 4.413 4.420 0.104 0.000 0.215 67 P C 0.594 178.052 177.300 0.264 0.000 1.157 67 P CA 1.515 64.706 63.100 0.151 0.000 0.859 67 P CB 0.650 32.431 31.700 0.135 0.000 0.786 68 Y N -0.956 119.434 120.300 0.149 0.000 2.315 68 Y HA -0.377 4.322 4.550 0.249 0.000 0.288 68 Y C 1.276 177.244 175.900 0.115 0.000 1.154 68 Y CA 1.366 59.548 58.100 0.137 0.000 1.229 68 Y CB -1.128 37.336 38.460 0.008 0.000 0.980 68 Y HN -0.045 8.447 8.280 0.353 0.000 0.540 69 A N -3.637 119.240 122.820 0.096 0.000 1.898 69 A HA -0.231 4.034 4.320 -0.093 0.000 0.216 69 A C 1.948 179.524 177.584 -0.015 0.000 1.181 69 A CA 3.190 55.223 52.037 -0.008 0.000 0.620 69 A CB -1.064 17.955 19.000 0.032 0.000 0.819 69 A HN 0.203 8.326 8.150 0.165 0.126 0.442 70 T N 0.641 115.227 114.554 0.053 0.000 2.803 70 T HA -0.390 3.970 4.350 0.017 0.000 0.269 70 T C 1.450 176.185 174.700 0.058 0.000 1.052 70 T CA 3.385 65.514 62.100 0.049 0.000 1.136 70 T CB -0.431 68.479 68.868 0.069 0.000 0.864 70 T HN -0.464 7.735 8.240 0.088 0.093 0.467 71 F N 2.174 122.061 119.950 -0.104 0.000 1.983 71 F HA -0.340 4.130 4.527 -0.096 0.000 0.295 71 F C 0.836 176.432 175.800 -0.339 0.000 1.197 71 F CA 2.446 60.347 58.000 -0.165 0.000 1.165 71 F CB -0.308 38.616 39.000 -0.126 0.000 0.970 71 F HN -0.560 7.751 8.300 0.219 0.121 0.488 72 V N -1.251 118.300 119.914 -0.604 0.000 2.428 72 V HA -0.664 2.670 4.120 -1.310 0.000 0.255 72 V C 1.831 177.541 176.094 -0.641 0.000 1.080 72 V CA 3.968 65.713 62.300 -0.924 0.000 1.083 72 V CB -0.674 30.632 31.823 -0.861 0.000 0.665 72 V HN -0.239 7.706 8.190 -0.409 0.000 0.461 73 K N 0.283 120.502 120.400 -0.301 0.000 2.020 73 K HA -0.271 4.043 4.320 -0.010 0.000 0.212 73 K C 1.310 177.848 176.600 -0.103 0.000 1.050 73 K CA 2.563 58.786 56.287 -0.108 0.000 0.929 73 K CB -0.089 32.380 32.500 -0.052 0.000 0.714 73 K HN -0.357 7.701 8.250 -0.257 0.037 0.443 74 M N -5.613 113.888 119.600 -0.165 0.000 2.738 74 M HA 0.208 4.649 4.480 -0.065 0.000 0.295 74 M C -0.988 175.173 176.300 -0.231 0.000 1.266 74 M CA -0.351 54.871 55.300 -0.129 0.000 0.985 74 M CB -0.433 32.120 32.600 -0.078 0.000 1.365 74 M HN -0.371 7.721 8.290 -0.194 0.081 0.492 75 L N 1.198 122.189 121.223 -0.386 0.000 3.096 75 L HA 0.553 4.652 4.340 -0.401 0.000 0.272 75 L C -2.382 174.386 176.870 -0.169 0.000 1.311 75 L CA -2.614 51.863 54.840 -0.605 0.000 0.943 75 L CB 0.738 41.941 42.059 -1.426 0.000 1.348 75 L HN -0.487 7.320 8.230 -0.369 0.202 0.562 76 P HA -0.063 4.652 4.420 0.490 0.000 0.272 76 P C -0.357 177.308 177.300 0.609 0.000 1.239 76 P CA -0.459 62.872 63.100 0.384 0.000 0.807 76 P CB 0.816 32.632 31.700 0.192 0.000 0.951 77 D N -1.688 118.970 120.400 0.430 0.000 2.369 77 D HA -0.168 4.628 4.640 0.261 0.000 0.211 77 D C -0.424 175.881 176.300 0.008 0.000 1.077 77 D CA 0.997 55.151 54.000 0.256 0.000 0.842 77 D CB -0.096 40.852 40.800 0.246 0.000 0.947 77 D HN 0.519 9.079 8.370 0.316 0.000 0.509 78 K N -4.124 116.290 120.400 0.023 0.000 2.373 78 K HA 0.171 4.448 4.320 -0.070 0.000 0.202 78 K C -1.723 174.823 176.600 -0.091 0.000 1.025 78 K CA -0.912 55.349 56.287 -0.044 0.000 1.115 78 K CB -0.298 32.191 32.500 -0.019 0.000 0.858 78 K HN -0.078 8.165 8.250 0.092 0.062 0.525 79 D N 0.042 120.376 120.400 -0.110 0.000 2.336 79 D HA 0.147 4.655 4.640 -0.221 0.000 0.248 79 D C -1.427 174.674 176.300 -0.332 0.000 1.326 79 D CA -0.374 53.517 54.000 -0.182 0.000 0.973 79 D CB 1.684 42.431 40.800 -0.089 0.000 1.255 79 D HN -0.683 7.587 8.370 -0.056 0.066 0.558 80 C N 3.214 122.174 119.300 -0.567 0.000 2.657 80 C HA -0.244 3.794 4.460 -0.845 -0.084 0.404 80 C C -1.013 173.288 174.990 -1.148 0.000 1.369 80 C CA 0.662 59.167 59.018 -0.855 0.000 1.665 80 C CB -1.178 26.057 27.740 -0.842 0.000 2.453 80 C HN 0.340 8.270 8.230 -0.500 0.000 0.599 81 R N 1.695 121.897 120.500 -0.497 0.000 2.888 81 R HA 0.452 4.578 4.340 -0.356 0.000 0.266 81 R C -2.019 174.425 176.300 0.239 0.000 1.020 81 R CA -2.643 53.371 56.100 -0.143 0.000 0.963 81 R CB 3.867 34.224 30.300 0.095 0.000 1.197 81 R HN -0.296 7.804 8.270 -0.284 0.000 0.481 82 Y N -1.969 118.634 120.300 0.505 0.000 2.334 82 Y HA 0.171 4.897 4.550 0.293 0.000 0.336 82 Y C -1.419 174.636 175.900 0.258 0.000 0.960 82 Y CA -2.246 56.067 58.100 0.356 0.000 1.164 82 Y CB 1.694 40.329 38.460 0.290 0.000 1.155 82 Y HN -0.050 8.521 8.280 0.484 0.000 0.478 83 A N 3.493 126.478 122.820 0.275 0.000 2.355 83 A HA 0.811 5.461 4.320 0.098 -0.271 0.317 83 A C -2.436 175.029 177.584 -0.198 0.000 1.094 83 A CA -2.694 49.430 52.037 0.144 0.000 0.764 83 A CB 3.407 22.750 19.000 0.571 0.000 1.230 83 A HN 0.375 8.757 8.150 0.386 0.000 0.448 84 L N 3.034 124.120 121.223 -0.229 0.000 2.494 84 L HA 0.257 4.625 4.340 -0.219 -0.159 0.251 84 L C -0.783 176.053 176.870 -0.058 0.000 1.119 84 L CA -0.981 53.752 54.840 -0.179 0.000 1.026 84 L CB 0.128 42.142 42.059 -0.074 0.000 1.370 84 L HN -0.199 7.942 8.230 -0.148 0.000 0.426 85 Y N 4.249 124.458 120.300 -0.151 0.000 2.336 85 Y HA 0.134 4.755 4.550 -0.235 -0.213 0.331 85 Y C -1.315 174.542 175.900 -0.071 0.000 1.211 85 Y CA 0.161 58.141 58.100 -0.201 0.000 1.346 85 Y CB 2.033 40.282 38.460 -0.353 0.000 1.271 85 Y HN -0.609 7.728 8.280 0.095 0.000 0.538 86 D N 5.217 125.668 120.400 0.084 0.000 2.443 86 D HA 0.353 5.315 4.640 0.158 -0.228 0.281 86 D C -1.233 175.178 176.300 0.186 0.000 1.210 86 D CA -1.660 52.410 54.000 0.117 0.000 0.875 86 D CB 1.491 42.293 40.800 0.003 0.000 1.125 86 D HN -0.149 8.015 8.370 -0.342 0.000 0.503 87 A N 2.483 125.474 122.820 0.285 0.000 2.555 87 A HA -0.213 4.270 4.320 0.271 0.000 0.233 87 A C -1.597 176.055 177.584 0.114 0.000 1.060 87 A CA 0.951 53.092 52.037 0.174 0.000 0.759 87 A CB 0.756 19.759 19.000 0.004 0.000 0.995 87 A HN -0.206 8.114 8.150 0.282 0.000 0.506 88 T N 3.064 117.660 114.554 0.070 0.000 2.864 88 T HA 0.783 5.278 4.350 -0.071 -0.187 0.310 88 T C -1.366 173.336 174.700 0.004 0.000 1.040 88 T CA -1.987 60.104 62.100 -0.014 0.000 0.977 88 T CB 0.968 69.811 68.868 -0.042 0.000 0.976 88 T HN 0.269 8.548 8.240 0.064 0.000 0.459 89 Y N 4.329 124.604 120.300 -0.042 0.000 2.596 89 Y HA 0.557 5.177 4.550 -0.051 -0.100 0.326 89 Y C -1.957 173.924 175.900 -0.031 0.000 1.167 89 Y CA -3.649 54.424 58.100 -0.045 0.000 1.246 89 Y CB 2.281 40.709 38.460 -0.054 0.000 1.347 89 Y HN -0.344 7.743 8.280 -0.321 0.000 0.515 90 E N -0.310 119.969 120.200 0.132 0.000 3.386 90 E HA 0.380 4.688 4.350 -0.070 0.000 0.236 90 E C -0.510 176.167 176.600 0.128 0.000 1.227 90 E CA -1.161 55.263 56.400 0.040 0.000 0.970 90 E CB 1.904 31.607 29.700 0.005 0.000 1.343 90 E HN 0.110 8.611 8.360 0.235 0.000 0.397 91 T N 2.339 117.042 114.554 0.249 0.000 2.619 91 T HA -0.188 4.245 4.350 0.139 0.000 0.330 91 T C 0.805 175.557 174.700 0.087 0.000 1.037 91 T CA 0.072 62.281 62.100 0.181 0.000 1.005 91 T CB 1.034 70.042 68.868 0.233 0.000 1.084 91 T HN 0.229 8.691 8.240 0.369 0.000 0.521 92 K N 2.285 122.721 120.400 0.061 0.000 2.686 92 K HA -0.161 4.177 4.320 0.030 0.000 0.244 92 K C -0.855 175.765 176.600 0.033 0.000 1.262 92 K CA 1.809 58.118 56.287 0.036 0.000 1.199 92 K CB -1.340 31.176 32.500 0.026 0.000 1.428 92 K HN 0.436 8.722 8.250 0.061 0.000 0.247 93 E N -0.976 119.242 120.200 0.030 0.000 2.384 93 E HA 0.106 4.465 4.350 0.015 0.000 0.274 93 E C -1.228 175.374 176.600 0.003 0.000 1.095 93 E CA 0.356 56.767 56.400 0.019 0.000 1.979 93 E CB 1.975 31.693 29.700 0.030 0.000 2.946 93 E HN 0.395 8.708 8.360 0.032 0.067 1.059 94 S N -1.553 114.143 115.700 -0.007 0.000 2.622 94 S HA 0.026 4.478 4.470 -0.031 0.000 0.275 94 S C -2.161 172.384 174.600 -0.093 0.000 1.112 94 S CA -0.202 57.975 58.200 -0.039 0.000 0.837 94 S CB 2.223 65.399 63.200 -0.038 0.000 1.082 94 S HN -0.445 7.870 8.310 0.008 0.000 0.456 95 K N 2.278 122.611 120.400 -0.112 0.000 2.489 95 K HA -0.146 4.233 4.320 -0.223 -0.192 0.278 95 K C -0.247 176.183 176.600 -0.284 0.000 1.000 95 K CA 0.933 57.106 56.287 -0.190 0.000 1.012 95 K CB 0.475 32.898 32.500 -0.129 0.000 0.903 95 K HN 0.307 8.509 8.250 -0.079 0.000 0.485 96 K N 4.484 124.557 120.400 -0.546 0.000 2.399 96 K HA 0.338 4.471 4.320 -0.310 0.000 0.260 96 K C -2.124 174.161 176.600 -0.524 0.000 1.049 96 K CA -1.615 54.334 56.287 -0.564 0.000 0.890 96 K CB 4.369 36.444 32.500 -0.707 0.000 1.430 96 K HN 0.765 8.480 8.250 -0.713 0.107 0.459 97 E N -1.239 118.802 120.200 -0.265 0.000 2.321 97 E HA 0.552 5.071 4.350 -0.067 -0.210 0.278 97 E C -1.801 174.828 176.600 0.047 0.000 0.902 97 E CA -0.886 55.465 56.400 -0.081 0.000 0.758 97 E CB 3.767 33.432 29.700 -0.058 0.000 1.213 97 E HN 0.139 8.383 8.360 -0.193 0.000 0.426 98 D N 3.415 123.885 120.400 0.117 0.000 2.492 98 D HA 0.421 5.136 4.640 0.126 0.000 0.248 98 D C -1.745 174.626 176.300 0.118 0.000 1.101 98 D CA -0.806 53.261 54.000 0.112 0.000 0.840 98 D CB 2.838 43.661 40.800 0.040 0.000 1.209 98 D HN 0.297 8.713 8.370 0.130 0.032 0.524 99 L N 4.043 125.367 121.223 0.167 0.000 2.367 99 L HA -0.052 4.532 4.340 0.154 -0.153 0.275 99 L C -1.495 175.542 176.870 0.277 0.000 1.129 99 L CA 0.211 55.169 54.840 0.196 0.000 0.839 99 L CB 0.798 42.973 42.059 0.192 0.000 1.133 99 L HN 0.535 8.873 8.230 0.180 0.000 0.453 100 V N -2.690 117.377 119.914 0.255 0.000 3.114 100 V HA 0.403 4.751 4.120 0.381 0.000 0.308 100 V C -2.357 173.934 176.094 0.328 0.000 1.168 100 V CA -2.468 60.019 62.300 0.310 0.000 1.015 100 V CB 3.759 35.727 31.823 0.240 0.000 1.050 100 V HN 1.017 9.227 8.190 0.213 0.108 0.433 101 F N 4.035 124.141 119.950 0.260 0.000 2.344 101 F HA 0.329 5.132 4.527 0.268 -0.115 0.344 101 F C -0.732 175.292 175.800 0.372 0.000 1.140 101 F CA -2.764 55.406 58.000 0.283 0.000 1.256 101 F CB -0.015 39.130 39.000 0.242 0.000 1.573 101 F HN -0.400 8.198 8.300 0.497 0.000 0.547 102 I N 5.740 126.587 120.570 0.461 0.000 2.933 102 I HA -0.369 4.313 4.170 0.500 -0.212 0.301 102 I C -0.375 176.173 176.117 0.718 0.000 1.163 102 I CA 0.634 62.255 61.300 0.535 0.000 1.629 102 I CB -1.424 36.865 38.000 0.481 0.000 1.530 102 I HN -0.237 8.144 8.210 0.286 0.000 0.755 103 F N 7.827 128.144 119.950 0.612 0.000 2.604 103 F HA -0.138 4.929 4.527 0.900 0.000 0.337 103 F C -0.897 175.280 175.800 0.628 0.000 1.294 103 F CA -0.227 58.166 58.000 0.655 0.000 1.066 103 F CB -0.857 38.378 39.000 0.392 0.000 1.391 103 F HN -0.112 8.612 8.300 0.850 0.085 0.652 104 W N 7.129 128.673 121.300 0.408 0.000 2.507 104 W HA 0.066 4.851 4.660 0.208 0.000 0.334 104 W C -2.335 174.289 176.519 0.176 0.000 1.165 104 W CA -1.049 56.426 57.345 0.217 0.000 1.460 104 W CB 0.410 29.902 29.460 0.052 0.000 1.404 104 W HN -0.200 8.423 8.180 0.737 0.000 0.435 105 A N 8.828 131.500 122.820 -0.247 0.000 2.943 105 A HA 0.455 4.472 4.320 -0.505 0.000 0.327 105 A C -2.790 174.450 177.584 -0.574 0.000 1.141 105 A CA -3.005 48.813 52.037 -0.364 0.000 0.773 105 A CB 1.310 20.366 19.000 0.094 0.000 1.143 105 A HN -0.093 8.056 8.150 -0.002 0.000 0.463 106 P HA -0.018 4.060 4.420 -0.571 0.000 0.265 106 P C 0.128 177.249 177.300 -0.298 0.000 1.222 106 P CA -0.097 62.597 63.100 -0.676 0.000 0.767 106 P CB 0.479 31.783 31.700 -0.659 0.000 0.801 107 E N 4.176 124.281 120.200 -0.158 0.000 2.273 107 E HA -0.372 3.933 4.350 -0.076 0.000 0.198 107 E C 1.089 177.646 176.600 -0.072 0.000 1.002 107 E CA 3.485 59.836 56.400 -0.080 0.000 0.828 107 E CB -0.307 29.375 29.700 -0.030 0.000 0.747 107 E HN 0.572 8.853 8.360 -0.132 0.000 0.491 108 S N -1.279 114.376 115.700 -0.076 0.000 2.660 108 S HA 0.004 4.449 4.470 -0.041 0.000 0.227 108 S C -0.883 173.673 174.600 -0.074 0.000 0.948 108 S CA -0.648 57.520 58.200 -0.053 0.000 0.948 108 S CB -0.110 63.075 63.200 -0.024 0.000 0.779 108 S HN -0.710 7.636 8.310 -0.089 -0.089 0.487 109 A N 2.033 124.782 122.820 -0.118 0.000 2.327 109 A HA 0.265 4.618 4.320 -0.122 -0.106 0.255 109 A C -2.599 174.929 177.584 -0.093 0.000 1.099 109 A CA -1.795 50.162 52.037 -0.134 0.000 0.801 109 A CB -0.469 18.404 19.000 -0.213 0.000 1.062 109 A HN -0.180 7.704 8.150 -0.136 0.184 0.496 110 P HA 0.045 4.436 4.420 -0.050 0.000 0.276 110 P C -0.131 177.135 177.300 -0.057 0.000 1.243 110 P CA -0.506 62.556 63.100 -0.063 0.000 0.768 110 P CB 0.882 32.545 31.700 -0.062 0.000 0.856 111 L N 4.559 125.759 121.223 -0.038 0.000 2.270 111 L HA -0.362 3.963 4.340 -0.025 0.000 0.217 111 L C 1.410 178.267 176.870 -0.021 0.000 1.107 111 L CA 3.228 58.052 54.840 -0.026 0.000 0.772 111 L CB -0.109 41.940 42.059 -0.017 0.000 0.902 111 L HN 0.583 8.792 8.230 -0.034 0.000 0.439 112 K N -3.417 116.967 120.400 -0.027 0.000 2.505 112 K HA -0.045 4.269 4.320 -0.010 0.000 0.192 112 K C 0.127 176.709 176.600 -0.030 0.000 1.025 112 K CA 0.567 56.842 56.287 -0.021 0.000 1.086 112 K CB -0.810 31.678 32.500 -0.020 0.000 0.840 112 K HN 0.065 8.248 8.250 -0.032 0.048 0.514 113 S N -3.936 111.734 115.700 -0.050 0.000 2.779 113 S HA 0.132 4.573 4.470 -0.048 0.000 0.235 113 S C -1.789 172.744 174.600 -0.113 0.000 0.764 113 S CA 0.109 58.257 58.200 -0.086 0.000 1.050 113 S CB 0.332 63.449 63.200 -0.138 0.000 1.485 113 S HN 0.263 8.333 8.310 -0.050 0.210 0.485 114 K N 0.235 120.611 120.400 -0.040 0.000 2.826 114 K HA 0.248 4.548 4.320 -0.034 0.000 0.195 114 K C 0.245 176.869 176.600 0.039 0.000 1.516 114 K CA 1.215 57.489 56.287 -0.022 0.000 1.213 114 K CB 1.558 34.025 32.500 -0.055 0.000 1.762 114 K HN -0.681 7.558 8.250 -0.018 0.000 0.583 115 M N 0.874 120.490 119.600 0.026 0.000 2.202 115 M HA -0.355 4.144 4.480 0.032 0.000 0.262 115 M C 1.800 178.135 176.300 0.058 0.000 1.063 115 M CA 3.838 59.159 55.300 0.034 0.000 1.097 115 M CB 0.061 32.673 32.600 0.020 0.000 1.382 115 M HN -0.727 7.568 8.290 0.008 0.000 0.413 116 I N -2.934 117.683 120.570 0.077 0.000 2.201 116 I HA -0.384 3.828 4.170 0.071 0.000 0.233 116 I C 1.833 178.042 176.117 0.152 0.000 1.067 116 I CA 2.728 64.087 61.300 0.099 0.000 1.354 116 I CB -0.280 37.782 38.000 0.103 0.000 1.108 116 I HN -0.360 7.867 8.210 0.066 0.023 0.411 117 Y N -0.117 120.194 120.300 0.017 0.000 1.997 117 Y HA -0.538 4.075 4.550 0.105 0.000 0.265 117 Y C 1.617 177.622 175.900 0.175 0.000 1.193 117 Y CA 3.810 61.939 58.100 0.048 0.000 1.106 117 Y CB -0.559 37.819 38.460 -0.136 0.000 0.940 117 Y HN -0.411 8.044 8.280 0.292 0.000 0.494 118 A N -4.241 118.737 122.820 0.263 0.000 1.859 118 A HA -0.479 4.003 4.320 0.270 0.000 0.218 118 A C 2.712 180.380 177.584 0.141 0.000 1.209 118 A CA 3.229 55.386 52.037 0.200 0.000 0.639 118 A CB -0.999 18.071 19.000 0.118 0.000 0.835 118 A HN 0.003 8.295 8.150 0.237 0.000 0.450 119 S N -1.665 114.090 115.700 0.092 0.000 2.469 119 S HA -0.244 4.246 4.470 0.034 0.000 0.238 119 S C 2.294 176.919 174.600 0.042 0.000 0.998 119 S CA 2.962 61.192 58.200 0.050 0.000 0.957 119 S CB -0.267 62.954 63.200 0.036 0.000 0.764 119 S HN -0.403 7.962 8.310 0.093 0.000 0.514 120 S N 1.915 117.657 115.700 0.070 0.000 2.489 120 S HA -0.119 4.353 4.470 0.003 0.000 0.228 120 S C 0.762 175.372 174.600 0.016 0.000 0.995 120 S CA 2.045 60.263 58.200 0.031 0.000 0.934 120 S CB -0.124 63.089 63.200 0.022 0.000 0.771 120 S HN 0.548 8.653 8.310 0.108 0.269 0.522 121 K N 1.307 121.780 120.400 0.122 0.000 2.144 121 K HA -0.347 4.227 4.320 0.424 0.000 0.209 121 K C 1.473 178.012 176.600 -0.103 0.000 1.047 121 K CA 3.285 59.663 56.287 0.151 0.000 0.927 121 K CB -0.176 32.370 32.500 0.077 0.000 0.716 121 K HN -0.138 8.030 8.250 0.164 0.181 0.454 122 D N -3.302 117.035 120.400 -0.104 0.000 2.240 122 D HA -0.101 4.428 4.640 -0.185 0.000 0.206 122 D C 1.305 177.530 176.300 -0.125 0.000 0.963 122 D CA 2.204 56.123 54.000 -0.135 0.000 0.863 122 D CB -0.816 39.923 40.800 -0.101 0.000 0.973 122 D HN -0.554 7.758 8.370 -0.057 0.023 0.501 123 A N -0.010 122.751 122.820 -0.099 0.000 1.902 123 A HA -0.173 4.100 4.320 -0.078 0.000 0.217 123 A C 2.547 180.048 177.584 -0.139 0.000 1.181 123 A CA 2.529 54.510 52.037 -0.092 0.000 0.623 123 A CB -0.611 18.354 19.000 -0.059 0.000 0.818 123 A HN -0.861 7.136 8.150 -0.075 0.108 0.443 124 I N -0.856 119.591 120.570 -0.206 0.000 2.127 124 I HA -0.470 3.546 4.170 -0.255 0.000 0.241 124 I C 1.090 177.020 176.117 -0.312 0.000 1.075 124 I CA 3.622 64.734 61.300 -0.312 0.000 1.334 124 I CB 0.266 37.923 38.000 -0.571 0.000 1.040 124 I HN 0.390 8.483 8.210 -0.195 0.000 0.405 125 K N -1.346 118.863 120.400 -0.318 0.000 2.281 125 K HA -0.391 3.725 4.320 -0.341 0.000 0.203 125 K C 1.631 178.131 176.600 -0.166 0.000 1.046 125 K CA 3.073 59.194 56.287 -0.278 0.000 0.938 125 K CB -0.977 31.362 32.500 -0.268 0.000 0.737 125 K HN -0.347 7.717 8.250 -0.311 0.000 0.458 126 K N -1.064 119.254 120.400 -0.136 0.000 2.218 126 K HA -0.327 3.951 4.320 -0.070 0.000 0.205 126 K C 2.168 178.735 176.600 -0.054 0.000 1.046 126 K CA 2.858 59.096 56.287 -0.082 0.000 0.933 126 K CB -0.131 32.328 32.500 -0.070 0.000 0.728 126 K HN -0.399 7.590 8.250 -0.154 0.169 0.454 127 K N -3.049 117.308 120.400 -0.071 0.000 2.313 127 K HA -0.027 4.302 4.320 0.015 0.000 0.197 127 K C 1.503 178.131 176.600 0.047 0.000 1.061 127 K CA 1.340 57.619 56.287 -0.013 0.000 0.980 127 K CB 0.424 32.909 32.500 -0.026 0.000 0.888 127 K HN -0.284 7.734 8.250 -0.124 0.157 0.502 128 L N -2.699 118.485 121.223 -0.065 0.000 2.141 128 L HA -0.122 4.340 4.340 0.204 0.000 0.209 128 L C 0.389 177.360 176.870 0.168 0.000 1.094 128 L CA 1.326 56.160 54.840 -0.011 0.000 0.763 128 L CB 0.503 42.340 42.059 -0.369 0.000 0.908 128 L HN -0.646 7.396 8.230 -0.168 0.087 0.437 129 T N -2.410 112.167 114.554 0.039 0.000 3.460 129 T HA -0.253 4.097 4.350 0.000 0.000 0.416 129 T C 0.205 174.922 174.700 0.030 0.000 0.766 129 T CA 1.196 63.319 62.100 0.037 0.000 2.180 129 T CB -1.981 66.930 68.868 0.072 0.000 1.712 129 T HN 0.330 8.423 8.240 -0.025 0.132 0.723 130 G N 0.543 109.327 108.800 -0.026 0.000 2.363 130 G HA2 -0.453 3.462 3.960 -0.075 0.000 0.286 130 G HA3 -0.453 3.490 3.960 -0.029 0.000 0.286 130 G C -0.339 174.562 174.900 0.002 0.000 0.975 130 G CA 0.143 45.221 45.100 -0.036 0.000 1.309 130 G HN 0.229 8.484 8.290 -0.059 0.000 0.491 131 I N -0.967 119.605 120.570 0.003 0.000 2.948 131 I HA -0.247 4.062 4.170 0.231 0.000 0.303 131 I C 0.457 176.610 176.117 0.060 0.000 1.224 131 I CA 0.595 61.958 61.300 0.104 0.000 1.442 131 I CB 0.942 38.996 38.000 0.091 0.000 1.328 131 I HN -0.360 7.809 8.210 -0.069 0.000 0.578 132 K N 6.577 127.025 120.400 0.081 0.000 1.972 132 K HA -0.302 3.937 4.320 -0.135 0.000 0.227 132 K C 0.261 176.738 176.600 -0.204 0.000 1.046 132 K CA 2.526 58.754 56.287 -0.099 0.000 1.013 132 K CB 0.301 32.752 32.500 -0.081 0.000 0.741 132 K HN 0.172 8.529 8.250 0.178 0.000 0.446 133 H N -4.064 115.088 119.070 0.136 0.000 2.585 133 H HA 0.175 4.783 4.556 0.086 0.000 0.338 133 H C -1.293 174.134 175.328 0.165 0.000 1.295 133 H CA -0.087 56.035 56.048 0.123 0.000 1.356 133 H CB 2.506 32.341 29.762 0.121 0.000 1.736 133 H HN 0.030 8.417 8.280 0.177 0.000 0.629 134 E N -1.413 118.968 120.200 0.302 0.000 2.416 134 E HA 0.145 4.816 4.350 0.390 -0.087 0.280 134 E C -1.833 174.915 176.600 0.246 0.000 1.055 134 E CA -0.130 56.439 56.400 0.281 0.000 0.825 134 E CB 3.297 33.085 29.700 0.146 0.000 1.312 134 E HN 0.273 8.817 8.360 0.307 0.000 0.452 135 L N 0.158 121.564 121.223 0.304 0.000 2.740 135 L HA 0.158 4.617 4.340 0.199 0.000 0.250 135 L C -2.057 175.026 176.870 0.355 0.000 0.997 135 L CA 0.797 55.796 54.840 0.264 0.000 0.968 135 L CB 2.809 44.999 42.059 0.219 0.000 1.248 135 L HN 0.126 8.603 8.230 0.412 0.000 0.476 136 Q N 3.940 123.931 119.800 0.319 0.000 2.256 136 Q HA 0.401 5.171 4.340 0.551 -0.100 0.254 136 Q C -1.417 174.785 176.000 0.337 0.000 0.916 136 Q CA -0.744 55.298 55.803 0.399 0.000 0.932 136 Q CB 1.798 30.728 28.738 0.321 0.000 1.207 136 Q HN 0.067 8.472 8.270 0.225 0.000 0.426 137 A N 4.015 127.100 122.820 0.441 0.000 2.527 137 A HA 0.321 4.820 4.320 0.299 0.000 0.293 137 A C -2.576 175.336 177.584 0.548 0.000 1.117 137 A CA -0.763 51.528 52.037 0.424 0.000 0.723 137 A CB 3.599 22.821 19.000 0.371 0.000 1.313 137 A HN -0.059 8.433 8.150 0.570 0.000 0.411 138 N N -2.864 116.100 118.700 0.441 0.000 2.387 138 N HA 0.236 4.992 4.740 0.026 0.000 0.259 138 N C -1.284 174.471 175.510 0.409 0.000 1.369 138 N CA -0.319 52.900 53.050 0.282 0.000 0.867 138 N CB 1.091 39.616 38.487 0.064 0.000 1.341 138 N HN 0.595 9.611 8.380 0.347 -0.428 0.495 139 C N -2.378 117.242 119.300 0.532 0.000 3.090 139 C HA 0.233 4.963 4.460 0.450 0.000 0.347 139 C C -1.126 174.028 174.990 0.274 0.000 1.147 139 C CA -1.459 57.790 59.018 0.384 0.000 1.305 139 C CB 2.870 30.747 27.740 0.228 0.000 1.692 139 C HN -0.429 8.167 8.230 0.590 -0.013 0.506 140 Y N 3.147 123.475 120.300 0.045 0.000 2.298 140 Y HA -0.384 4.036 4.550 -0.217 0.000 0.287 140 Y C 1.471 177.337 175.900 -0.056 0.000 1.164 140 Y CA 3.914 61.963 58.100 -0.084 0.000 1.229 140 Y CB 0.062 38.482 38.460 -0.067 0.000 0.977 140 Y HN 0.668 9.283 8.280 0.558 0.000 0.538 141 E N -3.880 116.410 120.200 0.150 0.000 2.152 141 E HA -0.260 4.140 4.350 0.084 0.000 0.192 141 E C 0.885 177.531 176.600 0.077 0.000 0.983 141 E CA 2.399 58.856 56.400 0.096 0.000 0.818 141 E CB -0.592 29.163 29.700 0.092 0.000 0.758 141 E HN 0.320 8.762 8.360 0.190 0.033 0.467 142 E N -2.094 118.161 120.200 0.091 0.000 2.170 142 E HA -0.127 4.279 4.350 0.093 0.000 0.191 142 E C 2.009 178.654 176.600 0.075 0.000 0.981 142 E CA 2.070 58.529 56.400 0.100 0.000 0.830 142 E CB 0.420 30.207 29.700 0.145 0.000 0.775 142 E HN -0.471 7.824 8.360 0.118 0.135 0.470 143 V N -2.265 117.637 119.914 -0.021 0.000 2.878 143 V HA -0.175 3.955 4.120 0.017 0.000 0.250 143 V C 0.793 176.772 176.094 -0.193 0.000 1.075 143 V CA 1.370 63.590 62.300 -0.132 0.000 1.096 143 V CB 0.296 31.816 31.823 -0.506 0.000 0.724 143 V HN 0.092 8.258 8.190 -0.041 0.000 0.467 144 K N -1.195 119.096 120.400 -0.182 0.000 2.684 144 K HA 0.035 4.068 4.320 -0.478 0.000 0.215 144 K C -1.441 175.230 176.600 0.118 0.000 1.073 144 K CA -1.365 54.819 56.287 -0.171 0.000 1.197 144 K CB -0.067 32.339 32.500 -0.158 0.000 0.955 144 K HN -0.538 7.529 8.250 -0.131 0.104 0.473 145 D N -0.456 120.075 120.400 0.218 0.000 2.440 145 D HA 0.140 4.867 4.640 0.145 0.000 0.239 145 D C -0.236 176.156 176.300 0.152 0.000 1.084 145 D CA -1.568 52.536 54.000 0.172 0.000 0.843 145 D CB 1.434 42.291 40.800 0.096 0.000 1.097 145 D HN -0.653 7.740 8.370 0.204 0.099 0.531 146 R N 5.713 126.250 120.500 0.062 0.000 2.081 146 R HA -0.342 3.746 4.340 -0.421 0.000 0.235 146 R C 1.520 177.750 176.300 -0.116 0.000 1.131 146 R CA 2.953 58.957 56.100 -0.160 0.000 0.960 146 R CB -0.369 29.850 30.300 -0.135 0.000 0.856 146 R HN 0.619 8.951 8.270 0.103 0.000 0.436 147 C N -3.543 115.729 119.300 -0.047 0.000 2.413 147 C HA -0.240 4.184 4.460 -0.060 0.000 0.277 147 C C 0.957 175.923 174.990 -0.039 0.000 1.265 147 C CA 4.272 63.264 59.018 -0.042 0.000 1.752 147 C CB -1.075 26.656 27.740 -0.015 0.000 1.998 147 C HN -0.211 8.151 8.230 -0.016 -0.142 0.489 148 T N 0.017 114.565 114.554 -0.010 0.000 2.701 148 T HA -0.194 4.160 4.350 0.007 0.000 0.263 148 T C 2.142 176.832 174.700 -0.016 0.000 1.040 148 T CA 4.020 66.125 62.100 0.008 0.000 1.147 148 T CB 0.094 68.994 68.868 0.052 0.000 0.865 148 T HN -1.003 7.436 8.240 0.008 -0.194 0.426 149 L N 0.828 122.024 121.223 -0.044 0.000 2.265 149 L HA -0.136 4.182 4.340 -0.036 0.000 0.215 149 L C 1.875 178.661 176.870 -0.139 0.000 1.117 149 L CA 2.259 57.039 54.840 -0.100 0.000 0.782 149 L CB -0.923 40.995 42.059 -0.235 0.000 0.914 149 L HN -0.137 8.074 8.230 -0.032 0.000 0.441 150 A N -2.502 120.229 122.820 -0.148 0.000 2.238 150 A HA -0.105 4.108 4.320 -0.178 0.000 0.208 150 A C 1.132 178.620 177.584 -0.159 0.000 1.177 150 A CA 1.693 53.631 52.037 -0.164 0.000 0.804 150 A CB -0.799 18.110 19.000 -0.152 0.000 0.823 150 A HN 0.390 8.233 8.150 -0.134 0.227 0.482 151 E N -1.738 118.398 120.200 -0.108 0.000 2.170 151 E HA -0.222 4.070 4.350 -0.097 0.000 0.191 151 E C 1.430 177.972 176.600 -0.096 0.000 0.981 151 E CA 2.716 59.064 56.400 -0.086 0.000 0.830 151 E CB 0.114 29.791 29.700 -0.038 0.000 0.775 151 E HN -0.167 7.933 8.360 -0.086 0.208 0.470 152 K N -1.451 118.886 120.400 -0.105 0.000 2.432 152 K HA -0.137 4.136 4.320 -0.080 0.000 0.196 152 K C 1.176 177.594 176.600 -0.304 0.000 1.038 152 K CA 1.842 58.039 56.287 -0.150 0.000 0.986 152 K CB -0.681 31.755 32.500 -0.106 0.000 0.782 152 K HN -0.596 7.598 8.250 -0.093 0.000 0.485 153 L N -7.195 113.869 121.223 -0.266 0.000 2.575 153 L HA 0.475 4.808 4.340 -0.282 -0.162 0.228 153 L C 0.046 176.664 176.870 -0.418 0.000 1.075 153 L CA -0.404 54.242 54.840 -0.324 0.000 0.867 153 L CB 0.923 42.804 42.059 -0.295 0.000 1.097 153 L HN -0.749 7.183 8.230 -0.226 0.162 0.485 154 G N -2.055 106.547 108.800 -0.331 0.000 2.662 154 G HA2 -0.142 3.712 3.960 -0.178 0.000 0.558 154 G HA3 -0.142 3.653 3.960 -0.275 0.000 0.558 154 G C 0.072 174.786 174.900 -0.310 0.000 1.081 154 G CA -0.374 44.559 45.100 -0.277 0.000 1.261 154 G HN -0.798 7.232 8.290 -0.266 0.101 0.559 155 G N -0.865 107.813 108.800 -0.204 0.000 3.440 155 G HA2 0.001 3.841 3.960 -0.200 0.000 0.263 155 G HA3 0.001 3.883 3.960 -0.131 0.000 0.263 155 G C -0.341 174.496 174.900 -0.105 0.000 1.236 155 G CA -0.786 44.217 45.100 -0.162 0.000 0.927 155 G HN 0.327 8.520 8.290 -0.162 0.000 0.530 156 S N -0.252 115.387 115.700 -0.101 0.000 2.371 156 S HA -0.051 4.389 4.470 -0.050 0.000 0.224 156 S C 0.426 174.998 174.600 -0.047 0.000 1.029 156 S CA 2.023 60.187 58.200 -0.061 0.000 0.978 156 S CB 0.238 63.407 63.200 -0.052 0.000 0.833 156 S HN -0.155 7.973 8.310 -0.130 0.104 0.466 157 A N -1.126 121.662 122.820 -0.053 0.000 2.259 157 A HA 0.210 4.521 4.320 -0.015 0.000 0.213 157 A C -0.449 177.128 177.584 -0.012 0.000 1.209 157 A CA -0.267 51.756 52.037 -0.022 0.000 0.910 157 A CB 1.272 20.270 19.000 -0.004 0.000 0.946 157 A HN -0.215 7.886 8.150 -0.082 0.000 0.497 158 V N 0.812 120.698 119.914 -0.046 0.000 2.486 158 V HA -0.288 3.872 4.120 0.068 0.000 0.290 158 V C 0.510 176.606 176.094 0.003 0.000 0.991 158 V CA 1.643 63.936 62.300 -0.011 0.000 1.142 158 V CB 0.333 32.096 31.823 -0.101 0.000 0.926 158 V HN -0.491 7.640 8.190 -0.099 0.000 0.472 159 I N 1.536 122.123 120.570 0.029 0.000 3.059 159 I HA 0.027 4.201 4.170 0.006 0.000 0.270 159 I C -0.409 175.716 176.117 0.014 0.000 1.238 159 I CA 0.863 62.173 61.300 0.017 0.000 1.478 159 I CB 0.054 38.066 38.000 0.020 0.000 1.097 159 I HN -0.180 8.062 8.210 0.054 0.000 0.455 160 S N -2.670 113.045 115.700 0.026 0.000 2.587 160 S HA -0.001 4.471 4.470 0.002 0.000 0.269 160 S C -1.799 172.817 174.600 0.027 0.000 1.154 160 S CA -0.755 57.455 58.200 0.016 0.000 0.824 160 S CB 2.907 66.116 63.200 0.015 0.000 1.118 160 S HN -0.632 7.667 8.310 0.048 0.040 0.462 161 L N -0.236 120.984 121.223 -0.006 0.000 2.667 161 L HA 0.160 4.517 4.340 0.028 0.000 0.232 161 L C -1.461 175.400 176.870 -0.015 0.000 1.138 161 L CA 0.521 55.347 54.840 -0.023 0.000 0.921 161 L CB 0.073 42.058 42.059 -0.124 0.000 1.180 161 L HN 0.630 8.850 8.230 -0.017 0.000 0.487 162 E N -3.238 116.963 120.200 0.001 0.000 2.825 162 E HA -0.006 4.343 4.350 -0.001 0.000 0.118 162 E C -0.594 176.009 176.600 0.005 0.000 0.893 162 E CA 0.103 56.504 56.400 0.003 0.000 1.519 162 E CB -0.662 29.042 29.700 0.007 0.000 0.905 162 E HN -0.376 7.901 8.360 0.007 0.087 0.343 163 G N 0.556 109.360 108.800 0.007 0.000 2.393 163 G HA2 -0.371 3.595 3.960 0.009 0.000 0.299 163 G HA3 -0.371 3.592 3.960 0.005 0.000 0.299 163 G C -0.885 174.020 174.900 0.008 0.000 0.990 163 G CA 1.257 46.361 45.100 0.007 0.000 1.118 163 G HN 0.156 8.453 8.290 0.012 0.000 0.513 164 K N -1.857 118.549 120.400 0.010 0.000 2.400 164 K HA 0.027 4.354 4.320 0.013 0.000 0.186 164 K C -1.660 174.949 176.600 0.016 0.000 2.562 164 K CA 0.143 56.438 56.287 0.014 0.000 1.343 164 K CB -0.870 31.640 32.500 0.017 0.000 2.827 164 K HN -0.544 7.711 8.250 0.008 0.000 0.414 165 P HA -0.068 4.373 4.420 0.035 0.000 0.225 165 P C -0.703 176.600 177.300 0.004 0.000 1.148 165 P CA 1.453 64.563 63.100 0.017 0.000 0.779 165 P CB 0.348 32.050 31.700 0.003 0.000 0.780 166 L N 0.000 121.221 121.223 -0.003 0.000 2.949 166 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 166 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 166 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 166 L HN 0.000 8.166 8.230 0.000 0.064 0.502