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 2hlw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPGEVQASYL KSQSKLSDEG RLEPRKFHCK GVKVPRNFRL LEELEEGQKG DATA SEQUENCE VGDGTVSWGL EDDEDMTLTR WTGMIIGPPR TIYENRIYSL KIECGPKYPE DATA SEQUENCE APPFVRFVTK INMNGVNSSN GVVDPRAISV LAKWQNSYSI KVVLQELRRL DATA SEQUENCE MMSKENMKLP QPPEGQCYSN 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 4.491 4.480 0.019 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 P HA 0.270 4.705 4.420 0.024 0.000 0.271 2 P C -1.676 175.641 177.300 0.029 0.000 1.220 2 P CA 0.067 63.182 63.100 0.026 0.000 0.768 2 P CB 0.701 32.419 31.700 0.030 0.000 0.848 3 G N 1.819 110.638 108.800 0.032 0.000 2.694 3 G HA2 0.021 4.007 3.960 0.043 0.000 0.246 3 G HA3 0.021 4.008 3.960 0.046 0.000 0.246 3 G C -1.854 173.078 174.900 0.055 0.000 1.205 3 G CA 0.622 45.748 45.100 0.044 0.000 0.891 3 G HN -0.186 8.121 8.290 0.029 0.000 0.515 4 E N -0.047 120.204 120.200 0.084 0.000 3.313 4 E HA 0.239 4.625 4.350 0.059 0.000 0.164 4 E C -1.437 175.241 176.600 0.129 0.000 0.947 4 E CA -0.019 56.446 56.400 0.109 0.000 1.390 4 E CB 1.190 30.989 29.700 0.164 0.000 1.058 4 E HN 0.048 8.465 8.360 0.095 0.000 0.436 5 V N -0.938 119.020 119.914 0.073 0.000 2.656 5 V HA 0.110 4.156 4.120 -0.122 0.000 0.307 5 V C -1.000 175.064 176.094 -0.049 0.000 1.051 5 V CA -0.391 61.922 62.300 0.022 0.000 0.893 5 V CB 1.480 33.390 31.823 0.144 0.000 0.999 5 V HN -0.438 7.788 8.190 0.060 0.000 0.426 6 Q N 6.409 126.136 119.800 -0.121 0.000 2.586 6 Q HA 0.055 4.364 4.340 -0.051 0.000 0.243 6 Q C -0.644 175.317 176.000 -0.064 0.000 0.846 6 Q CA 1.088 56.840 55.803 -0.085 0.000 0.959 6 Q CB 1.554 30.228 28.738 -0.107 0.000 1.227 6 Q HN 0.748 8.885 8.270 -0.220 0.000 0.611 7 A N -2.228 120.540 122.820 -0.086 0.000 1.649 7 A HA 0.139 4.447 4.320 -0.021 0.000 0.176 7 A C 0.007 177.572 177.584 -0.033 0.000 1.524 7 A CA -0.152 51.858 52.037 -0.045 0.000 1.448 7 A CB -0.106 18.870 19.000 -0.041 0.000 1.334 7 A HN -0.156 7.904 8.150 -0.151 0.000 0.693 8 S N -1.836 113.824 115.700 -0.066 0.000 2.745 8 S HA 0.513 5.000 4.470 0.030 0.000 0.292 8 S C -1.259 173.318 174.600 -0.038 0.000 1.127 8 S CA -0.252 57.935 58.200 -0.020 0.000 1.007 8 S CB 1.341 64.531 63.200 -0.016 0.000 1.165 8 S HN -0.254 7.996 8.310 -0.099 0.000 0.544 9 Y N -1.793 118.508 120.300 0.001 0.000 2.965 9 Y HA 0.161 4.712 4.550 0.001 0.000 0.341 9 Y C -1.461 174.440 175.900 0.001 0.000 1.443 9 Y CA -0.777 57.324 58.100 0.001 0.000 1.101 9 Y CB 1.296 39.757 38.460 0.001 0.000 1.969 9 Y HN -0.354 8.001 8.280 0.126 0.000 0.419 10 L N -1.621 119.787 121.223 0.309 0.000 2.845 10 L HA 0.290 4.679 4.340 0.082 0.000 0.256 10 L C -1.674 175.213 176.870 0.028 0.000 0.968 10 L CA -0.227 54.684 54.840 0.118 0.000 0.944 10 L CB 1.716 43.839 42.059 0.106 0.000 1.494 10 L HN -0.255 8.218 8.230 0.406 0.000 0.419 11 K N 0.243 120.641 120.400 -0.002 0.000 6.536 11 K HA -0.146 4.161 4.320 -0.022 0.000 0.703 11 K C -1.405 175.143 176.600 -0.086 0.000 1.892 11 K CA 0.418 56.687 56.287 -0.031 0.000 1.651 11 K CB -0.289 32.202 32.500 -0.016 0.000 1.852 11 K HN 0.022 8.278 8.250 0.011 0.000 0.324 12 S N 1.281 116.936 115.700 -0.076 0.000 2.481 12 S HA 0.101 4.504 4.470 -0.112 0.000 0.262 12 S C -0.956 173.607 174.600 -0.062 0.000 1.061 12 S CA -0.048 58.093 58.200 -0.099 0.000 1.039 12 S CB 0.907 64.023 63.200 -0.141 0.000 1.170 12 S HN 0.013 8.293 8.310 -0.050 0.000 0.437 13 Q N 4.045 123.814 119.800 -0.053 0.000 2.389 13 Q HA 0.146 4.466 4.340 -0.032 0.000 0.201 13 Q C 0.001 175.979 176.000 -0.036 0.000 0.956 13 Q CA 0.270 56.051 55.803 -0.037 0.000 0.871 13 Q CB 0.588 29.309 28.738 -0.029 0.000 0.990 13 Q HN 0.234 8.469 8.270 -0.059 0.000 0.554 14 S N 0.826 116.503 115.700 -0.039 0.000 2.410 14 S HA 0.117 4.570 4.470 -0.028 0.000 0.304 14 S C -0.138 174.437 174.600 -0.042 0.000 1.095 14 S CA -0.031 58.149 58.200 -0.034 0.000 1.089 14 S CB 0.399 63.582 63.200 -0.028 0.000 0.968 14 S HN -0.336 7.949 8.310 -0.042 0.000 0.480 15 K N 3.894 124.272 120.400 -0.037 0.000 2.681 15 K HA 0.192 4.482 4.320 -0.050 0.000 0.211 15 K C -0.925 175.659 176.600 -0.027 0.000 1.075 15 K CA -0.019 56.245 56.287 -0.039 0.000 1.141 15 K CB 0.147 32.625 32.500 -0.036 0.000 0.896 15 K HN 0.729 8.961 8.250 -0.030 0.000 0.470 16 L N -2.113 119.095 121.223 -0.024 0.000 2.567 16 L HA 0.219 4.549 4.340 -0.016 0.000 0.228 16 L C 0.159 177.019 176.870 -0.017 0.000 1.046 16 L CA 0.271 55.100 54.840 -0.018 0.000 1.013 16 L CB 0.514 42.564 42.059 -0.015 0.000 1.944 16 L HN -0.479 7.647 8.230 -0.026 0.088 0.510 17 S N 0.614 116.303 115.700 -0.018 0.000 2.584 17 S HA 0.021 4.483 4.470 -0.014 0.000 0.270 17 S C 0.150 174.740 174.600 -0.018 0.000 1.346 17 S CA 0.500 58.690 58.200 -0.016 0.000 1.018 17 S CB 1.102 64.293 63.200 -0.016 0.000 0.899 17 S HN -0.495 7.804 8.310 -0.020 0.000 0.542 18 D N 1.802 122.194 120.400 -0.014 0.000 2.091 18 D HA -0.146 4.486 4.640 -0.014 0.000 0.199 18 D C 1.138 177.429 176.300 -0.015 0.000 0.980 18 D CA 2.268 56.260 54.000 -0.013 0.000 0.831 18 D CB 0.465 41.259 40.800 -0.010 0.000 0.987 18 D HN 0.323 8.685 8.370 -0.012 0.000 0.460 19 E N -3.166 117.026 120.200 -0.014 0.000 4.277 19 E HA -0.327 4.015 4.350 -0.012 0.000 0.189 19 E C -0.285 176.309 176.600 -0.011 0.000 1.264 19 E CA 1.672 58.064 56.400 -0.014 0.000 2.321 19 E CB -0.473 29.215 29.700 -0.019 0.000 1.841 19 E HN 0.318 8.670 8.360 -0.012 0.000 0.373 20 G N 0.252 109.046 108.800 -0.010 0.000 2.167 20 G HA2 0.088 4.045 3.960 -0.004 0.000 0.300 20 G HA3 0.088 4.045 3.960 -0.005 0.000 0.300 20 G C -2.169 172.730 174.900 -0.003 0.000 1.842 20 G CA 0.338 45.435 45.100 -0.006 0.000 1.035 20 G HN 0.166 8.394 8.290 -0.013 0.054 0.489 21 R N 3.193 123.693 120.500 -0.000 0.000 2.621 21 R HA 0.288 4.632 4.340 0.008 0.000 0.284 21 R C -1.087 175.218 176.300 0.008 0.000 0.998 21 R CA -0.211 55.892 56.100 0.005 0.000 0.895 21 R CB 1.799 32.101 30.300 0.003 0.000 1.195 21 R HN -0.063 8.206 8.270 -0.001 0.000 0.450 22 L N 3.075 124.306 121.223 0.013 0.000 2.489 22 L HA 0.220 4.566 4.340 0.011 0.000 0.257 22 L C -0.578 176.303 176.870 0.018 0.000 1.215 22 L CA 0.347 55.195 54.840 0.013 0.000 0.915 22 L CB 0.557 42.624 42.059 0.012 0.000 1.146 22 L HN 0.339 8.579 8.230 0.016 0.000 0.494 23 E N 4.853 125.064 120.200 0.019 0.000 2.313 23 E HA 0.298 4.664 4.350 0.026 0.000 0.276 23 E C -1.514 175.101 176.600 0.025 0.000 1.031 23 E CA -2.226 54.188 56.400 0.024 0.000 0.857 23 E CB 1.693 31.408 29.700 0.025 0.000 1.040 23 E HN 0.004 8.374 8.360 0.016 0.000 0.408 24 P HA 0.127 4.564 4.420 0.028 0.000 0.274 24 P C -1.252 176.072 177.300 0.039 0.000 1.291 24 P CA -0.017 63.101 63.100 0.031 0.000 0.815 24 P CB 0.000 31.718 31.700 0.031 0.000 0.897 25 R N 3.986 124.510 120.500 0.039 0.000 2.740 25 R HA 0.119 4.498 4.340 0.065 0.000 0.273 25 R C -0.833 175.498 176.300 0.052 0.000 0.998 25 R CA -0.202 55.929 56.100 0.052 0.000 0.900 25 R CB 2.624 32.949 30.300 0.042 0.000 1.223 25 R HN 0.052 8.341 8.270 0.032 0.000 0.466 26 K N 1.637 122.083 120.400 0.077 0.000 3.152 26 K HA 0.088 4.413 4.320 0.008 0.000 0.247 26 K C -0.795 175.828 176.600 0.039 0.000 2.313 26 K CA 0.093 56.407 56.287 0.046 0.000 1.484 26 K CB 0.830 33.370 32.500 0.067 0.000 2.590 26 K HN 0.108 8.421 8.250 0.106 0.000 0.508 27 F N -0.179 119.804 119.950 0.054 0.000 2.380 27 F HA -0.000 4.534 4.527 0.013 0.000 0.321 27 F C -0.983 174.863 175.800 0.076 0.000 1.103 27 F CA -0.280 57.730 58.000 0.017 0.000 1.067 27 F CB 1.602 40.573 39.000 -0.048 0.000 1.265 27 F HN -0.541 7.930 8.300 0.285 0.000 0.517 28 H N -0.707 118.548 119.070 0.309 0.000 2.885 28 H HA 0.300 4.934 4.556 0.130 0.000 0.237 28 H C -1.665 173.757 175.328 0.158 0.000 1.229 28 H CA -1.143 55.002 56.048 0.163 0.000 0.947 28 H CB -0.478 29.333 29.762 0.081 0.000 2.223 28 H HN 0.043 8.319 8.280 -0.006 0.000 0.628 29 C N -1.457 117.866 119.300 0.039 0.000 3.006 29 C HA 0.464 4.935 4.460 0.018 0.000 0.359 29 C C -1.329 173.605 174.990 -0.094 0.000 1.103 29 C CA -1.191 57.816 59.018 -0.020 0.000 1.286 29 C CB 3.908 31.615 27.740 -0.055 0.000 1.694 29 C HN -0.196 8.108 8.230 0.124 0.000 0.511 30 K N 2.054 122.408 120.400 -0.077 0.000 2.109 30 K HA 0.134 4.364 4.320 -0.151 0.000 0.243 30 K C -0.055 176.473 176.600 -0.120 0.000 1.006 30 K CA -0.257 55.965 56.287 -0.109 0.000 0.917 30 K CB 1.319 33.780 32.500 -0.065 0.000 1.081 30 K HN 0.331 8.557 8.250 -0.040 0.000 0.468 31 G N 1.414 110.138 108.800 -0.128 0.000 2.716 31 G HA2 0.328 4.228 3.960 -0.101 0.000 0.333 31 G HA3 0.328 4.213 3.960 -0.125 0.000 0.333 31 G C -0.867 173.987 174.900 -0.077 0.000 1.168 31 G CA -0.414 44.621 45.100 -0.109 0.000 1.064 31 G HN 0.135 8.347 8.290 -0.130 0.000 0.479 32 V N 2.002 121.878 119.914 -0.063 0.000 2.435 32 V HA 0.366 4.451 4.120 -0.057 0.000 0.290 32 V C -0.803 175.259 176.094 -0.053 0.000 1.030 32 V CA 0.058 62.324 62.300 -0.056 0.000 0.881 32 V CB 0.954 32.746 31.823 -0.052 0.000 0.983 32 V HN 0.283 8.437 8.190 -0.062 0.000 0.445 33 K N 4.246 124.613 120.400 -0.054 0.000 2.703 33 K HA 0.161 4.446 4.320 -0.058 0.000 0.285 33 K C -1.893 174.673 176.600 -0.057 0.000 1.014 33 K CA -0.610 55.646 56.287 -0.052 0.000 0.858 33 K CB 0.525 33.004 32.500 -0.036 0.000 1.467 33 K HN 0.075 8.292 8.250 -0.056 0.000 0.383 34 V N 1.049 120.927 119.914 -0.060 0.000 2.649 34 V HA 0.175 4.235 4.120 -0.100 0.000 0.292 34 V C -0.904 175.171 176.094 -0.032 0.000 1.055 34 V CA -1.842 60.416 62.300 -0.070 0.000 1.023 34 V CB 1.105 32.886 31.823 -0.070 0.000 0.992 34 V HN 0.153 8.307 8.190 -0.059 0.000 0.480 35 P HA 0.054 4.494 4.420 0.034 0.000 0.264 35 P C -0.393 176.974 177.300 0.113 0.000 1.179 35 P CA -0.087 63.038 63.100 0.040 0.000 0.763 35 P CB 0.868 32.595 31.700 0.044 0.000 0.806 36 R N 4.778 125.352 120.500 0.123 0.000 2.055 36 R HA -0.310 4.103 4.340 0.122 0.000 0.228 36 R C 1.553 177.982 176.300 0.215 0.000 1.143 36 R CA 3.414 59.607 56.100 0.155 0.000 0.945 36 R CB -0.069 30.328 30.300 0.162 0.000 0.841 36 R HN 0.457 8.790 8.270 0.105 0.000 0.429 37 N N -0.910 117.918 118.700 0.213 0.000 2.137 37 N HA -0.301 4.583 4.740 0.239 0.000 0.190 37 N C 2.076 177.721 175.510 0.225 0.000 1.017 37 N CA 3.752 56.933 53.050 0.218 0.000 0.859 37 N CB -0.618 37.972 38.487 0.171 0.000 1.002 37 N HN 0.277 8.766 8.380 0.182 0.000 0.428 38 F N 0.621 120.627 119.950 0.093 0.000 2.069 38 F HA -0.346 4.229 4.527 0.080 0.000 0.298 38 F C 1.788 177.640 175.800 0.086 0.000 1.113 38 F CA 4.185 62.231 58.000 0.077 0.000 1.214 38 F CB -0.169 38.859 39.000 0.046 0.000 0.978 38 F HN -0.089 8.410 8.300 0.363 0.018 0.474 39 R N -1.555 119.112 120.500 0.277 0.000 2.091 39 R HA -0.367 4.066 4.340 0.154 0.000 0.238 39 R C 2.362 178.737 176.300 0.125 0.000 1.136 39 R CA 2.753 58.945 56.100 0.152 0.000 0.959 39 R CB -1.092 29.252 30.300 0.073 0.000 0.856 39 R HN -0.515 7.941 8.270 0.310 0.000 0.437 40 L N -1.070 120.282 121.223 0.214 0.000 1.994 40 L HA -0.408 4.109 4.340 0.296 0.000 0.208 40 L C 2.323 179.398 176.870 0.343 0.000 1.071 40 L CA 3.205 58.265 54.840 0.366 0.000 0.745 40 L CB -0.379 42.004 42.059 0.540 0.000 0.892 40 L HN -0.531 7.753 8.230 0.234 0.086 0.431 41 L N -2.195 119.133 121.223 0.174 0.000 1.994 41 L HA -0.501 3.925 4.340 0.142 0.000 0.208 41 L C 2.421 179.312 176.870 0.034 0.000 1.071 41 L CA 3.359 58.244 54.840 0.074 0.000 0.745 41 L CB -0.774 41.242 42.059 -0.071 0.000 0.892 41 L HN 0.222 8.533 8.230 0.136 0.000 0.431 42 E N -1.912 118.246 120.200 -0.069 0.000 2.077 42 E HA -0.383 3.929 4.350 -0.064 0.000 0.193 42 E C 2.914 179.574 176.600 0.100 0.000 0.989 42 E CA 3.388 59.764 56.400 -0.041 0.000 0.800 42 E CB -0.345 29.305 29.700 -0.083 0.000 0.746 42 E HN 0.169 8.438 8.360 -0.151 0.000 0.452 43 E N -1.545 118.741 120.200 0.144 0.000 2.208 43 E HA -0.171 4.351 4.350 0.287 0.000 0.193 43 E C 2.640 179.531 176.600 0.485 0.000 0.988 43 E CA 1.711 58.264 56.400 0.254 0.000 0.828 43 E CB -0.411 29.298 29.700 0.016 0.000 0.763 43 E HN 0.290 8.599 8.360 0.106 0.115 0.478 44 L N 1.424 122.893 121.223 0.409 0.000 2.046 44 L HA -0.230 4.520 4.340 0.683 0.000 0.208 44 L C 1.787 178.799 176.870 0.236 0.000 1.077 44 L CA 3.132 58.253 54.840 0.468 0.000 0.747 44 L CB -0.215 42.099 42.059 0.426 0.000 0.896 44 L HN 0.379 8.581 8.230 0.331 0.226 0.432 45 E N -1.561 118.735 120.200 0.161 0.000 2.047 45 E HA -0.426 3.952 4.350 0.045 0.000 0.191 45 E C 2.330 178.961 176.600 0.052 0.000 0.987 45 E CA 3.503 59.948 56.400 0.074 0.000 0.799 45 E CB -0.512 29.218 29.700 0.050 0.000 0.752 45 E HN -0.453 8.007 8.360 0.165 0.000 0.449 46 E N 0.275 120.556 120.200 0.136 0.000 2.085 46 E HA -0.333 4.065 4.350 0.079 0.000 0.194 46 E C 2.770 179.328 176.600 -0.068 0.000 0.994 46 E CA 3.364 59.853 56.400 0.149 0.000 0.801 46 E CB -0.445 29.454 29.700 0.331 0.000 0.743 46 E HN -0.543 7.930 8.360 0.188 0.000 0.453 47 G N -1.897 106.737 108.800 -0.275 0.000 2.404 47 G HA2 -0.217 2.240 3.960 -2.506 0.000 0.214 47 G HA3 -0.217 2.163 3.960 -2.634 0.000 0.214 47 G C 1.693 176.132 174.900 -0.767 0.000 1.189 47 G CA 1.567 45.700 45.100 -1.612 0.000 0.789 47 G HN 0.042 8.455 8.290 0.216 0.007 0.533 48 Q N 0.278 119.870 119.800 -0.346 0.000 2.096 48 Q HA -0.242 3.981 4.340 -0.195 0.000 0.204 48 Q C 2.009 177.909 176.000 -0.168 0.000 0.982 48 Q CA 2.261 57.951 55.803 -0.188 0.000 0.850 48 Q CB -0.043 28.655 28.738 -0.068 0.000 0.901 48 Q HN -0.288 7.853 8.270 -0.215 0.000 0.422 49 K N -2.568 117.749 120.400 -0.140 0.000 1.991 49 K HA -0.207 4.068 4.320 -0.074 0.000 0.212 49 K C 0.310 176.836 176.600 -0.123 0.000 1.049 49 K CA 1.560 57.788 56.287 -0.098 0.000 0.932 49 K CB 0.867 33.333 32.500 -0.058 0.000 0.717 49 K HN 0.052 8.119 8.250 -0.127 0.107 0.441 50 G N -3.909 104.783 108.800 -0.179 0.000 2.361 50 G HA2 -0.121 3.704 3.960 -0.225 0.000 0.305 50 G HA3 -0.121 3.773 3.960 -0.110 0.000 0.305 50 G C -2.695 172.122 174.900 -0.139 0.000 1.367 50 G CA -0.371 44.626 45.100 -0.171 0.000 0.951 50 G HN -0.582 7.578 8.290 -0.216 0.000 0.615 51 V N -5.701 114.155 119.914 -0.097 0.000 3.105 51 V HA 0.358 4.488 4.120 0.018 0.000 0.311 51 V C 0.414 176.514 176.094 0.009 0.000 1.287 51 V CA -2.991 59.303 62.300 -0.011 0.000 1.066 51 V CB 1.875 33.728 31.823 0.051 0.000 1.105 51 V HN -0.018 8.112 8.190 -0.100 0.000 0.462 52 G N -0.284 108.537 108.800 0.036 0.000 2.272 52 G HA2 -0.230 3.742 3.960 0.019 0.000 0.274 52 G HA3 -0.230 3.750 3.960 0.033 0.000 0.274 52 G C -0.256 174.656 174.900 0.021 0.000 1.136 52 G CA 1.098 46.214 45.100 0.027 0.000 1.098 52 G HN 0.315 8.642 8.290 0.061 0.000 0.425 53 D N 2.477 122.883 120.400 0.011 0.000 3.059 53 D HA -0.463 4.181 4.640 0.007 0.000 0.220 53 D C 0.116 176.420 176.300 0.008 0.000 1.169 53 D CA 1.233 55.239 54.000 0.010 0.000 0.902 53 D CB -0.124 40.686 40.800 0.016 0.000 1.116 53 D HN 0.037 8.411 8.370 0.008 0.000 0.417 54 G N -3.245 105.553 108.800 -0.002 0.000 2.393 54 G HA2 -0.408 3.528 3.960 -0.039 0.000 0.299 54 G HA3 -0.408 3.538 3.960 -0.023 0.000 0.299 54 G C 0.476 175.381 174.900 0.008 0.000 0.990 54 G CA 1.061 46.151 45.100 -0.016 0.000 1.118 54 G HN 0.099 8.211 8.290 -0.004 0.175 0.513 55 T N -3.636 110.935 114.554 0.029 0.000 2.995 55 T HA -0.302 4.074 4.350 0.042 0.000 0.269 55 T C -0.194 174.542 174.700 0.061 0.000 1.091 55 T CA 1.869 63.996 62.100 0.046 0.000 1.128 55 T CB 0.688 69.585 68.868 0.049 0.000 0.891 55 T HN -0.460 7.800 8.240 0.033 0.000 0.492 56 V N -6.919 113.035 119.914 0.067 0.000 3.253 56 V HA 0.788 5.018 4.120 0.076 -0.064 0.300 56 V C -2.161 173.923 176.094 -0.016 0.000 1.398 56 V CA -2.875 59.482 62.300 0.095 0.000 1.067 56 V CB 3.987 35.941 31.823 0.217 0.000 1.102 56 V HN -0.836 7.347 8.190 0.048 0.036 0.455 57 S N -0.517 115.178 115.700 -0.008 0.000 2.599 57 S HA 0.353 4.422 4.470 -0.668 0.000 0.269 57 S C -1.615 172.956 174.600 -0.047 0.000 1.135 57 S CA 0.255 58.306 58.200 -0.248 0.000 1.027 57 S CB 1.428 64.517 63.200 -0.186 0.000 1.129 57 S HN -0.059 8.315 8.310 0.107 0.000 0.458 58 W N 6.427 127.758 121.300 0.053 0.000 2.175 58 W HA 0.939 5.895 4.660 0.105 -0.233 0.350 58 W C -0.932 175.746 176.519 0.265 0.000 0.877 58 W CA -3.033 54.371 57.345 0.099 0.000 1.544 58 W CB -0.478 28.963 29.460 -0.032 0.000 1.585 58 W HN 0.130 7.602 8.180 -1.180 0.000 0.347 59 G N 0.841 109.804 108.800 0.272 0.000 2.531 59 G HA2 0.285 4.395 3.960 0.250 0.000 0.313 59 G HA3 0.285 4.299 3.960 0.091 0.000 0.313 59 G C -2.531 172.539 174.900 0.284 0.000 1.238 59 G CA -2.166 43.077 45.100 0.239 0.000 0.994 59 G HN 0.076 8.485 8.290 0.198 0.000 0.493 60 L N -1.937 119.297 121.223 0.018 0.000 2.334 60 L HA 0.014 4.049 4.340 -0.508 0.000 0.277 60 L C 1.276 178.058 176.870 -0.147 0.000 1.075 60 L CA -0.403 54.285 54.840 -0.254 0.000 0.804 60 L CB 1.535 43.402 42.059 -0.320 0.000 1.174 60 L HN 0.168 8.410 8.230 0.020 0.000 0.438 61 E N 4.219 124.307 120.200 -0.187 0.000 2.021 61 E HA -0.127 4.189 4.350 -0.056 0.000 0.189 61 E C 0.006 176.546 176.600 -0.099 0.000 0.980 61 E CA 2.310 58.648 56.400 -0.102 0.000 0.803 61 E CB 0.865 30.511 29.700 -0.089 0.000 0.766 61 E HN -0.066 8.108 8.360 -0.311 0.000 0.449 62 D N -1.380 118.942 120.400 -0.130 0.000 2.441 62 D HA 0.204 4.799 4.640 -0.075 0.000 0.231 62 D C -0.663 175.570 176.300 -0.112 0.000 1.073 62 D CA -0.670 53.270 54.000 -0.100 0.000 0.850 62 D CB 1.090 41.839 40.800 -0.085 0.000 1.062 62 D HN -0.021 8.242 8.370 -0.179 0.000 0.524 63 D N 7.403 127.751 120.400 -0.087 0.000 2.924 63 D HA -0.102 4.479 4.640 -0.099 0.000 0.239 63 D C -0.544 175.718 176.300 -0.064 0.000 1.198 63 D CA 1.281 55.234 54.000 -0.079 0.000 0.958 63 D CB -0.835 39.931 40.800 -0.058 0.000 1.169 63 D HN 0.393 8.720 8.370 -0.072 0.000 0.438 64 E N -2.663 117.495 120.200 -0.071 0.000 3.068 64 E HA 0.026 4.349 4.350 -0.046 0.000 0.156 64 E C -0.960 175.606 176.600 -0.057 0.000 0.914 64 E CA -0.099 56.269 56.400 -0.053 0.000 1.393 64 E CB 1.149 30.824 29.700 -0.042 0.000 1.016 64 E HN 0.152 8.342 8.360 -0.089 0.117 0.434 65 D N -0.713 119.639 120.400 -0.080 0.000 2.507 65 D HA 0.085 4.687 4.640 -0.064 0.000 0.280 65 D C -1.144 175.122 176.300 -0.057 0.000 1.219 65 D CA -0.819 53.133 54.000 -0.080 0.000 1.085 65 D CB 1.372 42.095 40.800 -0.129 0.000 1.134 65 D HN -0.463 7.849 8.370 -0.097 0.000 0.583 66 M N -1.615 117.958 119.600 -0.045 0.000 2.463 66 M HA 0.231 4.703 4.480 -0.014 0.000 0.201 66 M C 1.018 177.320 176.300 0.004 0.000 1.799 66 M CA 1.112 56.403 55.300 -0.015 0.000 1.094 66 M CB 1.292 33.890 32.600 -0.003 0.000 1.408 66 M HN -0.085 8.174 8.290 -0.052 0.000 0.581 67 T N 1.669 116.229 114.554 0.010 0.000 3.100 67 T HA 0.049 4.646 4.350 0.080 -0.199 0.253 67 T C -0.995 173.740 174.700 0.058 0.000 1.118 67 T CA -0.098 62.034 62.100 0.054 0.000 1.058 67 T CB 0.498 69.402 68.868 0.060 0.000 0.953 67 T HN 0.087 8.325 8.240 -0.004 0.000 0.515 68 L N -2.320 118.867 121.223 -0.060 0.000 3.423 68 L HA -0.382 3.732 4.340 -0.377 0.000 0.671 68 L C -0.747 176.014 176.870 -0.182 0.000 1.083 68 L CA 0.337 55.026 54.840 -0.253 0.000 1.201 68 L CB -2.057 39.843 42.059 -0.265 0.000 1.578 68 L HN -0.179 7.950 8.230 -0.075 0.056 0.839 69 T N -0.052 114.394 114.554 -0.179 0.000 3.031 69 T HA 0.022 4.620 4.350 0.080 -0.200 0.236 69 T C 1.191 175.852 174.700 -0.064 0.000 1.005 69 T CA 1.466 63.541 62.100 -0.041 0.000 1.230 69 T CB 0.879 69.739 68.868 -0.014 0.000 0.913 69 T HN -0.217 7.907 8.240 -0.194 0.000 0.419 70 R N 2.770 123.197 120.500 -0.121 0.000 2.488 70 R HA -0.164 4.194 4.340 0.030 0.000 0.306 70 R C -1.198 175.023 176.300 -0.132 0.000 1.271 70 R CA 0.460 56.521 56.100 -0.064 0.000 1.022 70 R CB -1.908 28.359 30.300 -0.055 0.000 1.054 70 R HN 0.122 8.314 8.270 -0.129 0.000 0.500 71 W N 4.509 125.796 121.300 -0.021 0.000 2.298 71 W HA 0.113 4.786 4.660 0.022 0.000 0.358 71 W C 0.020 176.542 176.519 0.005 0.000 1.241 71 W CA -0.202 57.144 57.345 0.003 0.000 1.385 71 W CB 2.388 31.850 29.460 0.003 0.000 1.225 71 W HN 0.802 9.036 8.180 0.270 0.108 0.654 72 T N 1.393 116.153 114.554 0.345 0.000 2.937 72 T HA 0.594 5.234 4.350 0.131 -0.211 0.297 72 T C -1.493 173.328 174.700 0.202 0.000 0.991 72 T CA -0.696 61.517 62.100 0.187 0.000 0.990 72 T CB 2.066 70.999 68.868 0.109 0.000 0.991 72 T HN 0.495 9.051 8.240 0.526 0.000 0.440 73 G N 3.726 112.594 108.800 0.114 0.000 2.574 73 G HA2 0.473 4.774 3.960 0.184 0.000 0.306 73 G HA3 0.473 4.472 3.960 0.064 0.000 0.306 73 G C -2.053 172.877 174.900 0.050 0.000 1.334 73 G CA -1.090 44.072 45.100 0.104 0.000 0.954 73 G HN 0.706 8.874 8.290 0.062 0.158 0.500 74 M N 4.398 124.039 119.600 0.069 0.000 2.359 74 M HA 0.632 5.322 4.480 0.063 -0.172 0.322 74 M C -0.988 175.359 176.300 0.078 0.000 1.166 74 M CA -0.100 55.236 55.300 0.060 0.000 1.067 74 M CB 3.364 35.984 32.600 0.033 0.000 1.523 74 M HN 0.419 8.632 8.290 0.083 0.128 0.467 75 I N -1.306 119.331 120.570 0.112 0.000 2.775 75 I HA 0.601 5.038 4.170 0.087 -0.215 0.295 75 I C -1.582 174.631 176.117 0.160 0.000 1.287 75 I CA -1.033 60.338 61.300 0.119 0.000 1.029 75 I CB 4.476 42.536 38.000 0.100 0.000 1.282 75 I HN 0.267 8.557 8.210 0.134 0.000 0.426 76 I N 2.492 123.130 120.570 0.114 0.000 2.562 76 I HA 0.300 4.570 4.170 0.168 0.000 0.301 76 I C -1.053 175.135 176.117 0.118 0.000 1.003 76 I CA -2.005 59.370 61.300 0.125 0.000 1.127 76 I CB 3.222 41.270 38.000 0.079 0.000 1.304 76 I HN 0.701 8.870 8.210 0.081 0.089 0.446 77 G N 2.305 111.200 108.800 0.157 0.000 2.403 77 G HA2 0.220 4.261 3.960 0.134 0.000 0.259 77 G HA3 0.220 4.585 3.960 0.201 -0.284 0.259 77 G C -1.791 173.167 174.900 0.097 0.000 1.244 77 G CA -1.991 43.201 45.100 0.152 0.000 0.849 77 G HN 0.276 8.727 8.290 0.176 -0.055 0.532 78 P HA 0.341 4.788 4.420 0.045 0.000 0.293 78 P C -2.885 174.448 177.300 0.056 0.000 1.300 78 P CA -2.430 60.701 63.100 0.052 0.000 0.792 78 P CB 0.391 32.111 31.700 0.033 0.000 0.925 79 P HA -0.232 4.213 4.420 0.043 0.000 0.263 79 P C -0.694 176.627 177.300 0.036 0.000 1.175 79 P CA 0.556 63.679 63.100 0.039 0.000 0.761 79 P CB 0.021 31.739 31.700 0.029 0.000 0.794 80 R N -2.210 118.311 120.500 0.035 0.000 3.390 80 R HA -0.368 3.988 4.340 0.026 0.000 0.280 80 R C -1.505 174.818 176.300 0.038 0.000 1.126 80 R CA 0.589 56.707 56.100 0.030 0.000 0.757 80 R CB -2.205 28.110 30.300 0.024 0.000 1.296 80 R HN 0.321 8.925 8.270 0.035 -0.313 0.431 81 T N -7.234 107.351 114.554 0.051 0.000 2.885 81 T HA 0.279 4.664 4.350 0.057 0.000 0.322 81 T C 0.280 175.023 174.700 0.072 0.000 1.387 81 T CA -1.624 60.518 62.100 0.070 0.000 1.041 81 T CB 2.749 71.675 68.868 0.097 0.000 1.287 81 T HN -0.432 8.119 8.240 0.051 -0.281 0.491 82 I N 2.485 123.088 120.570 0.056 0.000 2.236 82 I HA -0.505 3.646 4.170 -0.031 0.000 0.249 82 I C -0.516 175.564 176.117 -0.062 0.000 1.102 82 I CA 3.070 64.353 61.300 -0.028 0.000 1.365 82 I CB 0.402 38.347 38.000 -0.092 0.000 1.051 82 I HN 0.637 8.888 8.210 0.068 0.000 0.420 83 Y N -6.373 113.944 120.300 0.027 0.000 2.475 83 Y HA -0.220 4.396 4.550 0.111 0.000 0.289 83 Y C 0.207 176.150 175.900 0.071 0.000 1.121 83 Y CA 0.282 58.412 58.100 0.050 0.000 1.257 83 Y CB 0.246 38.678 38.460 -0.045 0.000 1.026 83 Y HN -0.210 8.225 8.280 0.281 0.013 0.555 84 E N 0.544 120.849 120.200 0.175 0.000 2.760 84 E HA -0.455 4.049 4.350 0.119 -0.083 0.268 84 E C -0.469 176.196 176.600 0.109 0.000 0.935 84 E CA 1.587 58.058 56.400 0.119 0.000 0.960 84 E CB -0.387 29.358 29.700 0.076 0.000 0.931 84 E HN -0.596 7.686 8.360 0.160 0.174 0.483 85 N N 0.720 119.480 118.700 0.100 0.000 2.738 85 N HA -0.446 4.340 4.740 0.077 0.000 0.249 85 N C -1.927 173.647 175.510 0.106 0.000 1.047 85 N CA 1.555 54.656 53.050 0.084 0.000 0.707 85 N CB -0.897 37.623 38.487 0.054 0.000 0.937 85 N HN 0.144 8.488 8.380 0.094 0.093 0.545 86 R N -2.908 117.696 120.500 0.175 0.000 2.518 86 R HA 0.220 4.633 4.340 0.123 0.000 0.296 86 R C -1.268 175.230 176.300 0.329 0.000 1.080 86 R CA -1.767 54.469 56.100 0.226 0.000 0.922 86 R CB 2.359 32.860 30.300 0.335 0.000 1.184 86 R HN -0.686 7.789 8.270 0.193 -0.090 0.445 87 I N 2.603 123.275 120.570 0.170 0.000 3.004 87 I HA 0.182 4.700 4.170 0.228 -0.211 0.287 87 I C 0.001 176.228 176.117 0.183 0.000 1.144 87 I CA -0.105 61.300 61.300 0.176 0.000 1.353 87 I CB 1.088 39.124 38.000 0.059 0.000 1.417 87 I HN 0.130 8.389 8.210 0.082 0.000 0.602 88 Y N 2.023 122.371 120.300 0.079 0.000 2.399 88 Y HA 0.146 4.759 4.550 0.104 0.000 0.327 88 Y C -1.829 174.103 175.900 0.053 0.000 1.111 88 Y CA -0.663 57.499 58.100 0.102 0.000 1.047 88 Y CB 4.375 42.942 38.460 0.178 0.000 1.259 88 Y HN 0.417 8.784 8.280 0.261 0.069 0.434 89 S N 1.316 117.092 115.700 0.127 0.000 2.616 89 S HA 0.224 4.814 4.470 0.057 -0.085 0.277 89 S C -1.612 173.014 174.600 0.044 0.000 1.234 89 S CA -1.072 57.169 58.200 0.068 0.000 1.028 89 S CB 0.802 64.021 63.200 0.032 0.000 0.988 89 S HN 0.240 8.591 8.310 0.068 0.000 0.522 90 L N 0.548 121.759 121.223 -0.019 0.000 2.568 90 L HA 0.218 4.591 4.340 -0.088 -0.086 0.257 90 L C -1.805 175.046 176.870 -0.032 0.000 1.024 90 L CA 0.146 54.919 54.840 -0.112 0.000 0.854 90 L CB 4.840 46.694 42.059 -0.342 0.000 1.460 90 L HN 0.166 8.401 8.230 0.008 0.000 0.409 91 K N 1.510 121.885 120.400 -0.042 0.000 2.613 91 K HA 0.494 5.066 4.320 0.065 -0.214 0.248 91 K C -2.001 174.593 176.600 -0.010 0.000 0.959 91 K CA -0.925 55.372 56.287 0.017 0.000 0.855 91 K CB 3.140 35.660 32.500 0.033 0.000 1.143 91 K HN 0.363 8.558 8.250 -0.092 0.000 0.437 92 I N 5.431 126.038 120.570 0.063 0.000 2.339 92 I HA 0.144 4.267 4.170 -0.078 0.000 0.290 92 I C -0.792 175.383 176.117 0.096 0.000 0.994 92 I CA -1.072 60.237 61.300 0.015 0.000 1.191 92 I CB 1.614 39.592 38.000 -0.038 0.000 1.343 92 I HN 0.493 8.679 8.210 0.157 0.119 0.458 93 E N 8.256 128.491 120.200 0.057 0.000 2.167 93 E HA 0.361 4.961 4.350 0.125 -0.175 0.284 93 E C -1.006 175.584 176.600 -0.017 0.000 1.016 93 E CA -0.997 55.468 56.400 0.109 0.000 0.817 93 E CB 1.049 30.901 29.700 0.253 0.000 1.080 93 E HN 0.645 9.013 8.360 0.013 0.000 0.397 94 C N 4.312 123.588 119.300 -0.040 0.000 2.356 94 C HA 0.324 4.629 4.460 -0.259 0.000 0.324 94 C C -0.254 174.739 174.990 0.006 0.000 1.167 94 C CA -1.253 57.640 59.018 -0.209 0.000 1.420 94 C CB 0.646 27.976 27.740 -0.684 0.000 2.036 94 C HN 0.061 8.232 8.230 0.086 0.111 0.435 95 G N 4.274 113.090 108.800 0.026 0.000 3.110 95 G HA2 0.369 4.367 3.960 0.063 0.000 0.207 95 G HA3 0.369 4.346 3.960 0.028 0.000 0.207 95 G C -2.819 172.127 174.900 0.077 0.000 1.841 95 G CA -0.198 44.933 45.100 0.051 0.000 0.751 95 G HN 0.251 8.544 8.290 0.005 0.000 0.771 96 P HA -0.037 4.420 4.420 0.062 0.000 0.276 96 P C -1.263 176.077 177.300 0.067 0.000 1.264 96 P CA 0.198 63.330 63.100 0.053 0.000 0.769 96 P CB -0.573 31.142 31.700 0.026 0.000 0.840 97 K N 1.597 122.053 120.400 0.092 0.000 5.910 97 K HA -0.394 4.150 4.320 0.103 -0.163 0.496 97 K C -1.526 175.162 176.600 0.147 0.000 1.222 97 K CA 0.636 56.982 56.287 0.099 0.000 1.422 97 K CB -2.076 30.458 32.500 0.057 0.000 1.780 97 K HN 0.308 8.615 8.250 0.095 0.000 0.384 98 Y N 1.657 121.982 120.300 0.041 0.000 2.453 98 Y HA 0.200 4.700 4.550 -0.084 0.000 0.273 98 Y C -0.884 175.099 175.900 0.137 0.000 1.130 98 Y CA 0.210 58.321 58.100 0.018 0.000 1.271 98 Y CB -0.157 38.342 38.460 0.065 0.000 1.253 98 Y HN 0.273 8.703 8.280 0.250 0.000 0.512 99 P HA 0.056 4.479 4.420 0.005 0.000 0.239 99 P C -0.808 176.645 177.300 0.255 0.000 1.184 99 P CA 1.458 64.530 63.100 -0.046 0.000 0.760 99 P CB -0.572 31.026 31.700 -0.169 0.000 0.884 100 E N -5.258 115.080 120.200 0.230 0.000 2.511 100 E HA 0.096 4.547 4.350 0.168 0.000 0.209 100 E C -0.985 175.771 176.600 0.259 0.000 0.986 100 E CA -0.937 55.581 56.400 0.196 0.000 0.974 100 E CB 0.236 29.990 29.700 0.090 0.000 1.030 100 E HN 0.217 8.570 8.360 0.165 0.106 0.490 101 A N 0.286 123.200 122.820 0.157 0.000 2.609 101 A HA 0.395 4.801 4.320 0.142 0.000 0.291 101 A C -3.239 173.908 177.584 -0.728 0.000 1.096 101 A CA -1.864 50.139 52.037 -0.057 0.000 0.684 101 A CB 1.092 20.078 19.000 -0.023 0.000 1.282 101 A HN -0.563 7.531 8.150 0.106 0.119 0.412 102 P HA 0.143 3.882 4.420 -1.135 0.000 0.262 102 P C -2.139 174.849 177.300 -0.520 0.000 1.199 102 P CA -0.913 61.796 63.100 -0.652 0.000 0.763 102 P CB -0.394 31.215 31.700 -0.150 0.000 0.790 103 P HA 0.029 4.346 4.420 -0.172 0.000 0.278 103 P C -1.644 175.606 177.300 -0.083 0.000 1.266 103 P CA -0.692 62.241 63.100 -0.279 0.000 0.807 103 P CB 1.656 33.180 31.700 -0.293 0.000 1.094 104 F N 2.137 121.987 119.950 -0.167 0.000 2.384 104 F HA 0.209 4.690 4.527 -0.075 0.000 0.359 104 F C -1.790 173.972 175.800 -0.064 0.000 1.143 104 F CA -1.688 56.257 58.000 -0.091 0.000 1.216 104 F CB -0.026 38.935 39.000 -0.066 0.000 1.512 104 F HN -0.370 7.967 8.300 0.061 0.000 0.573 105 V N 7.155 126.866 119.914 -0.340 0.000 2.567 105 V HA 0.082 4.043 4.120 -0.266 0.000 0.289 105 V C -1.329 174.518 176.094 -0.411 0.000 1.049 105 V CA -0.445 61.670 62.300 -0.309 0.000 0.969 105 V CB 1.224 32.959 31.823 -0.147 0.000 0.995 105 V HN -0.357 7.703 8.190 -0.217 0.000 0.471 106 R N 1.671 121.997 120.500 -0.289 0.000 2.515 106 R HA 0.592 5.135 4.340 -0.018 -0.214 0.278 106 R C -1.053 175.273 176.300 0.045 0.000 1.107 106 R CA -1.965 54.055 56.100 -0.133 0.000 0.945 106 R CB 2.649 32.784 30.300 -0.276 0.000 1.219 106 R HN 0.088 8.212 8.270 -0.244 0.000 0.434 107 F N 2.387 122.359 119.950 0.037 0.000 2.456 107 F HA 0.101 4.704 4.527 0.127 0.000 0.358 107 F C 1.211 177.162 175.800 0.252 0.000 1.095 107 F CA 0.586 58.683 58.000 0.162 0.000 1.216 107 F CB 0.128 39.278 39.000 0.251 0.000 1.125 107 F HN 0.836 9.410 8.300 0.651 0.116 0.549 108 V N 4.587 124.680 119.914 0.298 0.000 2.426 108 V HA -0.224 4.074 4.120 0.297 0.000 0.242 108 V C 0.798 176.997 176.094 0.175 0.000 1.036 108 V CA 2.106 64.552 62.300 0.244 0.000 1.044 108 V CB 0.756 32.648 31.823 0.115 0.000 0.688 108 V HN -0.090 8.211 8.190 0.186 0.000 0.462 109 T N -0.881 113.733 114.554 0.100 0.000 2.652 109 T HA -0.254 4.117 4.350 -0.179 -0.129 0.319 109 T C -0.145 174.327 174.700 -0.379 0.000 1.029 109 T CA 0.943 62.974 62.100 -0.116 0.000 0.990 109 T CB 1.115 69.912 68.868 -0.117 0.000 1.098 109 T HN -0.738 7.607 8.240 0.174 0.000 0.520 110 K N 0.755 120.869 120.400 -0.477 0.000 2.273 110 K HA 0.094 3.671 4.320 -1.237 0.000 0.287 110 K C -1.705 174.883 176.600 -0.021 0.000 1.089 110 K CA -0.602 55.356 56.287 -0.549 0.000 0.909 110 K CB -1.245 31.024 32.500 -0.386 0.000 1.123 110 K HN -0.017 7.996 8.250 -0.394 0.000 0.473 111 I N 4.342 125.032 120.570 0.200 0.000 2.828 111 I HA 0.054 4.571 4.170 0.578 0.000 0.302 111 I C -2.671 173.551 176.117 0.173 0.000 1.101 111 I CA -2.501 59.022 61.300 0.372 0.000 1.031 111 I CB 3.943 42.126 38.000 0.306 0.000 1.231 111 I HN -0.275 8.049 8.210 0.190 0.000 0.427 112 N N 6.019 124.812 118.700 0.155 0.000 2.573 112 N HA 0.269 5.034 4.740 0.042 0.000 0.262 112 N C -1.963 173.564 175.510 0.028 0.000 1.029 112 N CA -0.537 52.558 53.050 0.074 0.000 0.882 112 N CB 1.684 40.219 38.487 0.079 0.000 1.204 112 N HN -0.143 8.413 8.380 0.292 0.000 0.519 113 M N 2.895 122.439 119.600 -0.092 0.000 2.465 113 M HA 0.358 5.005 4.480 -0.059 -0.203 0.316 113 M C 0.128 176.387 176.300 -0.068 0.000 1.121 113 M CA -1.366 53.865 55.300 -0.114 0.000 0.934 113 M CB 4.199 36.647 32.600 -0.254 0.000 1.692 113 M HN -0.478 7.740 8.290 -0.121 0.000 0.444 114 N N 4.121 122.798 118.700 -0.038 0.000 2.192 114 N HA -0.222 4.511 4.740 -0.013 0.000 0.188 114 N C 0.792 176.289 175.510 -0.022 0.000 1.013 114 N CA 2.730 55.768 53.050 -0.020 0.000 0.863 114 N CB 0.387 38.868 38.487 -0.009 0.000 0.990 114 N HN 0.307 8.908 8.380 -0.035 -0.242 0.430 115 G N -4.015 104.767 108.800 -0.031 0.000 2.921 115 G HA2 0.073 4.030 3.960 -0.004 0.000 0.213 115 G HA3 0.073 4.031 3.960 -0.002 0.000 0.213 115 G C -1.769 173.114 174.900 -0.029 0.000 1.143 115 G CA 0.106 45.196 45.100 -0.015 0.000 0.764 115 G HN -0.091 8.147 8.290 -0.045 0.024 0.542 116 V N 0.648 120.513 119.914 -0.082 0.000 2.417 116 V HA 0.348 4.632 4.120 -0.058 -0.199 0.291 116 V C -0.809 175.223 176.094 -0.103 0.000 1.024 116 V CA -2.251 59.978 62.300 -0.117 0.000 0.861 116 V CB 1.229 32.859 31.823 -0.322 0.000 0.985 116 V HN -0.860 7.129 8.190 -0.102 0.140 0.436 117 N N 7.420 126.073 118.700 -0.078 0.000 2.297 117 N HA -0.143 4.567 4.740 -0.051 0.000 0.232 117 N C -0.067 175.391 175.510 -0.087 0.000 1.311 117 N CA 1.406 54.410 53.050 -0.077 0.000 0.897 117 N CB 1.309 39.744 38.487 -0.088 0.000 1.137 117 N HN -0.258 8.084 8.380 -0.064 0.000 0.449 118 S N -0.480 115.188 115.700 -0.053 0.000 2.562 118 S HA 0.229 4.805 4.470 0.176 0.000 0.246 118 S C -0.444 174.133 174.600 -0.038 0.000 1.056 118 S CA 0.856 59.085 58.200 0.049 0.000 1.042 118 S CB 0.212 63.468 63.200 0.092 0.000 0.822 118 S HN 0.381 8.662 8.310 -0.048 0.000 0.465 119 S N 0.126 115.619 115.700 -0.344 0.000 3.148 119 S HA 0.216 4.593 4.470 -0.156 0.000 0.246 119 S C -0.173 173.948 174.600 -0.798 0.000 1.041 119 S CA 1.366 59.348 58.200 -0.363 0.000 0.813 119 S CB 0.742 63.847 63.200 -0.158 0.000 0.813 119 S HN -0.091 7.926 8.310 -0.357 0.079 0.546 120 N N -2.203 116.104 118.700 -0.655 0.000 2.454 120 N HA 0.063 4.535 4.740 -0.447 0.000 0.177 120 N C 0.219 175.410 175.510 -0.530 0.000 1.049 120 N CA 0.855 53.604 53.050 -0.502 0.000 0.887 120 N CB 1.251 39.637 38.487 -0.168 0.000 1.095 120 N HN -0.145 7.968 8.380 -0.444 0.000 0.446 121 G N -2.443 106.091 108.800 -0.443 0.000 2.148 121 G HA2 -0.266 3.821 3.960 -0.030 0.000 0.203 121 G HA3 -0.266 4.045 3.960 0.193 -0.235 0.203 121 G C -0.958 173.967 174.900 0.043 0.000 0.993 121 G CA 0.114 45.185 45.100 -0.049 0.000 0.661 121 G HN -0.234 7.796 8.290 -0.433 0.000 0.518 122 V N 2.357 122.234 119.914 -0.061 0.000 2.452 122 V HA -0.308 3.686 4.120 -0.210 0.000 0.286 122 V C -0.203 175.876 176.094 -0.024 0.000 0.995 122 V CA 0.931 63.182 62.300 -0.082 0.000 1.116 122 V CB -0.168 31.652 31.823 -0.005 0.000 0.954 122 V HN -0.383 7.745 8.190 -0.105 0.000 0.473 123 V N 8.736 128.647 119.914 -0.006 0.000 2.381 123 V HA -0.244 3.913 4.120 0.063 0.000 0.257 123 V C -0.519 175.594 176.094 0.032 0.000 1.057 123 V CA -1.087 61.251 62.300 0.064 0.000 1.013 123 V CB -2.103 29.819 31.823 0.164 0.000 1.069 123 V HN 0.382 8.419 8.190 -0.083 0.104 0.484 124 D N 9.309 129.730 120.400 0.035 0.000 2.434 124 D HA 0.069 4.745 4.640 0.060 0.000 0.252 124 D C 0.021 176.354 176.300 0.054 0.000 1.185 124 D CA -1.226 52.802 54.000 0.046 0.000 0.886 124 D CB 2.347 43.168 40.800 0.034 0.000 1.148 124 D HN 0.506 8.786 8.370 0.021 0.103 0.483 125 P HA 0.021 4.492 4.420 0.085 0.000 0.233 125 P C 0.350 177.695 177.300 0.075 0.000 1.167 125 P CA 1.159 64.304 63.100 0.075 0.000 0.770 125 P CB 0.190 31.932 31.700 0.070 0.000 0.837 126 R N -3.801 116.734 120.500 0.059 0.000 2.090 126 R HA -0.203 4.171 4.340 0.057 0.000 0.228 126 R C 1.436 177.764 176.300 0.046 0.000 1.110 126 R CA 1.591 57.722 56.100 0.051 0.000 0.973 126 R CB -0.453 29.871 30.300 0.040 0.000 0.869 126 R HN -0.459 8.040 8.270 0.054 -0.196 0.440 127 A N -1.840 121.004 122.820 0.041 0.000 1.887 127 A HA 0.017 4.354 4.320 0.028 0.000 0.212 127 A C 0.847 178.453 177.584 0.038 0.000 1.198 127 A CA 0.702 52.758 52.037 0.032 0.000 0.628 127 A CB 0.931 19.942 19.000 0.019 0.000 0.847 127 A HN -0.755 7.420 8.150 0.041 0.000 0.449 128 I N -0.560 120.040 120.570 0.050 0.000 2.598 128 I HA -0.080 4.113 4.170 0.039 0.000 0.284 128 I C 1.575 177.738 176.117 0.077 0.000 1.140 128 I CA -0.847 60.488 61.300 0.059 0.000 1.420 128 I CB -0.779 37.268 38.000 0.078 0.000 1.387 128 I HN -0.690 7.552 8.210 0.053 0.000 0.553 129 S N 8.312 124.047 115.700 0.058 0.000 2.338 129 S HA -0.316 4.204 4.470 0.083 0.000 0.218 129 S C 1.700 176.379 174.600 0.132 0.000 1.032 129 S CA 3.348 61.593 58.200 0.075 0.000 0.999 129 S CB 0.014 63.237 63.200 0.040 0.000 0.905 129 S HN 0.378 8.708 8.310 0.033 0.000 0.439 130 V N -1.367 118.584 119.914 0.061 0.000 2.439 130 V HA -0.423 3.771 4.120 0.123 0.000 0.253 130 V C 0.927 177.287 176.094 0.444 0.000 1.074 130 V CA 2.852 65.166 62.300 0.024 0.000 1.076 130 V CB -0.439 31.123 31.823 -0.435 0.000 0.664 130 V HN -0.005 8.180 8.190 -0.010 0.000 0.461 131 L N -1.415 120.032 121.223 0.373 0.000 2.127 131 L HA -0.160 4.610 4.340 0.717 0.000 0.203 131 L C 2.015 179.079 176.870 0.322 0.000 1.080 131 L CA 2.588 57.682 54.840 0.422 0.000 0.768 131 L CB -0.634 41.549 42.059 0.207 0.000 0.924 131 L HN -0.691 7.643 8.230 0.223 0.030 0.444 132 A N 0.425 123.377 122.820 0.220 0.000 1.873 132 A HA -0.271 4.167 4.320 0.135 -0.036 0.218 132 A C 1.106 178.800 177.584 0.184 0.000 1.193 132 A CA 2.862 54.996 52.037 0.162 0.000 0.629 132 A CB -0.140 18.929 19.000 0.115 0.000 0.826 132 A HN -0.249 7.946 8.150 0.192 0.070 0.447 133 K N -3.709 116.816 120.400 0.208 0.000 3.095 133 K HA 0.231 4.626 4.320 0.126 0.000 0.220 133 K C -0.956 175.756 176.600 0.186 0.000 1.216 133 K CA -1.767 54.615 56.287 0.159 0.000 1.167 133 K CB -1.089 31.469 32.500 0.096 0.000 1.199 133 K HN -0.315 8.070 8.250 0.225 0.000 0.458 134 W N 1.970 123.329 121.300 0.099 0.000 2.391 134 W HA -0.342 4.709 4.660 0.367 -0.170 0.339 134 W C -0.324 176.071 176.519 -0.207 0.000 1.252 134 W CA 1.366 58.765 57.345 0.089 0.000 1.304 134 W CB 0.697 30.226 29.460 0.115 0.000 1.179 134 W HN -0.647 7.721 8.180 0.446 0.079 0.567 135 Q N 3.305 122.474 119.800 -1.051 0.000 3.017 135 Q HA 0.224 4.323 4.340 -0.402 0.000 0.299 135 Q C -1.819 173.764 176.000 -0.695 0.000 1.046 135 Q CA -1.172 54.147 55.803 -0.807 0.000 0.821 135 Q CB 2.750 30.894 28.738 -0.990 0.000 1.481 135 Q HN -0.135 7.044 8.270 -1.818 0.000 0.494 136 N N -2.727 115.713 118.700 -0.433 0.000 2.395 136 N HA 0.064 4.980 4.740 -0.196 -0.294 0.175 136 N C 1.310 176.641 175.510 -0.298 0.000 1.029 136 N CA 1.136 54.023 53.050 -0.272 0.000 0.897 136 N CB 0.061 38.448 38.487 -0.166 0.000 0.991 136 N HN 0.237 8.381 8.380 -0.393 0.000 0.441 137 S N -1.394 114.088 115.700 -0.363 0.000 2.522 137 S HA -0.159 4.201 4.470 -0.183 0.000 0.227 137 S C -0.988 173.487 174.600 -0.207 0.000 0.986 137 S CA 1.251 59.303 58.200 -0.247 0.000 0.929 137 S CB 0.017 63.095 63.200 -0.202 0.000 0.769 137 S HN -0.283 7.753 8.310 -0.456 0.000 0.529 138 Y N -1.585 118.350 120.300 -0.607 0.000 2.357 138 Y HA -0.059 4.121 4.550 -0.617 0.000 0.340 138 Y C -0.948 174.573 175.900 -0.631 0.000 1.260 138 Y CA -1.598 56.005 58.100 -0.828 0.000 1.425 138 Y CB 0.923 38.362 38.460 -1.701 0.000 1.326 138 Y HN -0.600 7.239 8.280 -0.646 0.053 0.580 139 S N -1.324 114.176 115.700 -0.333 0.000 2.727 139 S HA 0.322 4.690 4.470 -0.170 0.000 0.278 139 S C 0.264 174.769 174.600 -0.158 0.000 1.186 139 S CA -1.714 56.349 58.200 -0.228 0.000 0.836 139 S CB 2.485 65.486 63.200 -0.332 0.000 1.186 139 S HN -0.186 7.885 8.310 -0.398 0.000 0.499 140 I N 1.427 121.842 120.570 -0.258 0.000 2.208 140 I HA -0.468 3.662 4.170 -0.068 0.000 0.245 140 I C 1.830 177.639 176.117 -0.514 0.000 1.097 140 I CA 4.087 65.193 61.300 -0.324 0.000 1.363 140 I CB -0.466 37.226 38.000 -0.514 0.000 1.051 140 I HN 0.442 8.464 8.210 -0.314 0.000 0.413 141 K N -1.629 118.106 120.400 -1.108 0.000 2.147 141 K HA -0.338 3.404 4.320 -0.964 0.000 0.205 141 K C 1.617 177.899 176.600 -0.531 0.000 1.049 141 K CA 3.278 58.819 56.287 -1.244 0.000 0.936 141 K CB -0.820 30.400 32.500 -2.133 0.000 0.722 141 K HN 0.031 7.478 8.250 -1.338 0.000 0.446 142 V N 0.390 120.025 119.914 -0.464 0.000 2.358 142 V HA -0.301 3.615 4.120 -0.339 0.000 0.246 142 V C 2.142 178.057 176.094 -0.299 0.000 1.047 142 V CA 2.677 64.744 62.300 -0.389 0.000 1.035 142 V CB -1.062 30.447 31.823 -0.525 0.000 0.658 142 V HN -0.757 7.007 8.190 -0.516 0.117 0.452 143 V N 0.808 120.611 119.914 -0.186 0.000 2.261 143 V HA -0.480 3.629 4.120 -0.018 0.000 0.246 143 V C 2.031 178.079 176.094 -0.076 0.000 1.047 143 V CA 4.999 67.271 62.300 -0.047 0.000 1.015 143 V CB -0.411 31.454 31.823 0.070 0.000 0.642 143 V HN -0.209 7.782 8.190 -0.188 0.085 0.446 144 L N -1.880 119.289 121.223 -0.090 0.000 2.017 144 L HA -0.552 3.742 4.340 -0.078 0.000 0.208 144 L C 2.370 179.215 176.870 -0.042 0.000 1.073 144 L CA 3.470 58.280 54.840 -0.050 0.000 0.745 144 L CB -0.827 41.260 42.059 0.046 0.000 0.894 144 L HN 0.388 8.546 8.230 -0.120 0.000 0.432 145 Q N -1.951 117.812 119.800 -0.062 0.000 2.084 145 Q HA -0.402 3.929 4.340 -0.017 0.000 0.202 145 Q C 2.895 178.846 176.000 -0.080 0.000 0.978 145 Q CA 3.559 59.328 55.803 -0.057 0.000 0.844 145 Q CB -0.261 28.427 28.738 -0.082 0.000 0.898 145 Q HN 0.356 8.447 8.270 -0.103 0.117 0.426 146 E N 0.316 120.447 120.200 -0.115 0.000 2.028 146 E HA -0.254 4.032 4.350 -0.107 0.000 0.191 146 E C 2.373 178.934 176.600 -0.066 0.000 0.988 146 E CA 3.058 59.392 56.400 -0.110 0.000 0.799 146 E CB -0.200 29.404 29.700 -0.161 0.000 0.755 146 E HN -0.009 8.150 8.360 -0.145 0.114 0.447 147 L N -2.768 118.435 121.223 -0.033 0.000 2.042 147 L HA -0.266 4.080 4.340 0.010 0.000 0.210 147 L C 2.028 178.873 176.870 -0.042 0.000 1.076 147 L CA 3.442 58.292 54.840 0.017 0.000 0.749 147 L CB -0.857 41.288 42.059 0.143 0.000 0.893 147 L HN -0.155 8.052 8.230 -0.039 0.000 0.432 148 R N -2.461 118.001 120.500 -0.064 0.000 2.115 148 R HA -0.247 3.958 4.340 -0.226 0.000 0.230 148 R C 2.226 178.444 176.300 -0.138 0.000 1.111 148 R CA 2.437 58.456 56.100 -0.135 0.000 0.976 148 R CB -0.823 29.425 30.300 -0.088 0.000 0.870 148 R HN -0.046 8.197 8.270 -0.045 0.000 0.445 149 R N -0.610 119.837 120.500 -0.089 0.000 2.091 149 R HA -0.265 4.037 4.340 -0.063 0.000 0.238 149 R C 2.571 178.825 176.300 -0.078 0.000 1.136 149 R CA 3.208 59.265 56.100 -0.072 0.000 0.959 149 R CB -0.153 30.111 30.300 -0.060 0.000 0.856 149 R HN -0.465 7.639 8.270 -0.076 0.120 0.437 150 L N -2.170 119.002 121.223 -0.086 0.000 2.093 150 L HA -0.277 4.031 4.340 -0.053 0.000 0.208 150 L C 2.220 179.022 176.870 -0.113 0.000 1.085 150 L CA 2.795 57.589 54.840 -0.078 0.000 0.755 150 L CB -0.178 41.842 42.059 -0.065 0.000 0.904 150 L HN -0.396 7.691 8.230 -0.084 0.093 0.435 151 M N -3.010 116.454 119.600 -0.226 0.000 2.202 151 M HA -0.504 3.773 4.480 -0.340 0.000 0.262 151 M C 1.446 177.648 176.300 -0.162 0.000 1.063 151 M CA 3.623 58.677 55.300 -0.410 0.000 1.097 151 M CB 0.182 32.200 32.600 -0.969 0.000 1.382 151 M HN -0.799 7.254 8.290 -0.230 0.100 0.413 152 M N -6.611 112.927 119.600 -0.104 0.000 2.349 152 M HA -0.172 4.325 4.480 0.028 0.000 0.266 152 M C 0.481 176.786 176.300 0.009 0.000 1.076 152 M CA 1.367 56.658 55.300 -0.016 0.000 1.126 152 M CB 0.172 32.758 32.600 -0.022 0.000 1.392 152 M HN -0.800 7.273 8.290 -0.131 0.138 0.440 153 S N 0.287 115.982 115.700 -0.008 0.000 2.589 153 S HA -0.048 4.425 4.470 0.005 0.000 0.265 153 S C 0.055 174.668 174.600 0.023 0.000 1.342 153 S CA -0.048 58.154 58.200 0.003 0.000 1.005 153 S CB 1.199 64.395 63.200 -0.008 0.000 0.909 153 S HN -0.577 7.557 8.310 -0.034 0.156 0.555 154 K N 2.085 122.497 120.400 0.020 0.000 2.209 154 K HA -0.342 3.997 4.320 0.032 0.000 0.204 154 K C 0.721 177.337 176.600 0.028 0.000 1.048 154 K CA 2.771 59.073 56.287 0.025 0.000 0.940 154 K CB -0.049 32.461 32.500 0.017 0.000 0.729 154 K HN 0.581 8.839 8.250 0.013 0.000 0.451 155 E N -3.597 116.616 120.200 0.021 0.000 2.031 155 E HA -0.235 4.126 4.350 0.018 0.000 0.193 155 E C 1.143 177.764 176.600 0.035 0.000 0.994 155 E CA 2.438 58.850 56.400 0.020 0.000 0.800 155 E CB -0.358 29.348 29.700 0.009 0.000 0.752 155 E HN 0.210 8.549 8.360 0.015 0.029 0.447 156 N N -1.805 116.921 118.700 0.044 0.000 2.405 156 N HA -0.020 4.772 4.740 0.086 0.000 0.175 156 N C 1.432 177.069 175.510 0.212 0.000 1.051 156 N CA 1.279 54.386 53.050 0.095 0.000 0.899 156 N CB 0.367 38.868 38.487 0.023 0.000 1.000 156 N HN -0.435 7.960 8.380 0.026 0.000 0.451 157 M N -2.819 116.877 119.600 0.159 0.000 2.639 157 M HA 0.080 4.745 4.480 0.309 0.000 0.220 157 M C -0.757 175.588 176.300 0.076 0.000 1.155 157 M CA 1.408 56.813 55.300 0.176 0.000 1.003 157 M CB -0.543 32.136 32.600 0.132 0.000 1.725 157 M HN -0.096 8.251 8.290 0.096 0.000 0.489 158 K N -2.073 118.361 120.400 0.057 0.000 2.424 158 K HA 0.054 4.381 4.320 0.012 0.000 0.198 158 K C 0.006 176.608 176.600 0.004 0.000 1.190 158 K CA -0.468 55.832 56.287 0.021 0.000 0.935 158 K CB 0.606 33.119 32.500 0.021 0.000 1.087 158 K HN -0.242 7.932 8.250 0.079 0.123 0.524 159 L N 1.526 122.759 121.223 0.016 0.000 2.499 159 L HA -0.093 4.248 4.340 0.002 0.000 0.281 159 L C -1.549 175.294 176.870 -0.044 0.000 1.234 159 L CA -1.164 53.676 54.840 0.001 0.000 0.839 159 L CB -0.641 41.436 42.059 0.030 0.000 1.104 159 L HN -0.874 7.385 8.230 0.047 0.000 0.500 160 P HA -0.013 4.370 4.420 -0.062 0.000 0.276 160 P C -0.948 176.306 177.300 -0.076 0.000 1.243 160 P CA -0.355 62.714 63.100 -0.053 0.000 0.768 160 P CB 0.059 31.743 31.700 -0.027 0.000 0.856 161 Q N 3.263 122.991 119.800 -0.119 0.000 2.306 161 Q HA 0.216 4.476 4.340 -0.133 0.000 0.241 161 Q C -1.161 174.797 176.000 -0.070 0.000 0.948 161 Q CA -2.195 53.528 55.803 -0.133 0.000 0.886 161 Q CB -0.765 27.853 28.738 -0.200 0.000 1.227 161 Q HN 0.065 8.263 8.270 -0.119 0.000 0.457 162 P HA 0.251 4.646 4.420 -0.041 0.000 0.274 162 P C -2.006 175.256 177.300 -0.063 0.000 1.246 162 P CA -1.446 61.620 63.100 -0.056 0.000 0.795 162 P CB -0.478 31.176 31.700 -0.078 0.000 1.006 163 P HA 0.295 4.687 4.420 -0.045 0.000 0.244 163 P C -1.560 175.706 177.300 -0.057 0.000 1.632 163 P CA -0.046 63.025 63.100 -0.048 0.000 0.944 163 P CB 0.067 31.746 31.700 -0.035 0.000 1.569 164 E N -3.095 117.058 120.200 -0.079 0.000 2.352 164 E HA -0.022 4.281 4.350 -0.078 0.000 0.278 164 E C -0.927 175.590 176.600 -0.139 0.000 1.197 164 E CA 0.156 56.502 56.400 -0.090 0.000 0.931 164 E CB 1.683 31.339 29.700 -0.074 0.000 1.237 164 E HN -0.936 7.260 8.360 -0.090 0.110 0.417 165 G N -0.155 108.558 108.800 -0.144 0.000 3.591 165 G HA2 0.173 3.958 3.960 -0.292 0.000 0.282 165 G HA3 0.173 4.021 3.960 -0.188 0.000 0.282 165 G C -0.800 173.995 174.900 -0.175 0.000 1.238 165 G CA -0.161 44.817 45.100 -0.204 0.000 0.993 165 G HN 0.107 8.331 8.290 -0.110 0.000 0.542 166 Q N -1.103 118.605 119.800 -0.153 0.000 2.454 166 Q HA -0.078 4.204 4.340 -0.096 0.000 0.247 166 Q C -0.597 175.303 176.000 -0.167 0.000 1.028 166 Q CA -0.057 55.671 55.803 -0.125 0.000 0.910 166 Q CB 1.006 29.686 28.738 -0.096 0.000 1.276 166 Q HN -0.458 7.627 8.270 -0.147 0.096 0.489 167 C N -0.650 118.584 119.300 -0.109 0.000 2.757 167 C HA -0.225 4.250 4.460 -0.131 -0.093 0.303 167 C C -0.050 174.870 174.990 -0.117 0.000 1.745 167 C CA 0.126 59.088 59.018 -0.094 0.000 2.052 167 C CB 1.515 29.254 27.740 -0.002 0.000 1.970 167 C HN 0.230 8.418 8.230 -0.070 0.000 0.586 168 Y N -1.236 119.086 120.300 0.036 0.000 2.479 168 Y HA -0.018 4.552 4.550 0.033 0.000 0.283 168 Y C 0.491 176.409 175.900 0.030 0.000 1.109 168 Y CA 1.566 59.690 58.100 0.039 0.000 1.239 168 Y CB 1.207 39.700 38.460 0.056 0.000 1.108 168 Y HN -0.136 8.240 8.280 0.160 0.000 0.548 169 S N -1.273 114.538 115.700 0.185 0.000 2.621 169 S HA 0.130 4.667 4.470 0.111 0.000 0.302 169 S C -0.072 174.569 174.600 0.069 0.000 1.093 169 S CA -1.171 57.096 58.200 0.113 0.000 1.017 169 S CB 1.501 64.759 63.200 0.096 0.000 1.077 169 S HN -0.368 8.048 8.310 0.176 0.000 0.517 170 N N 0.000 118.731 118.700 0.052 0.000 1.763 170 N HA 0.000 4.757 4.740 0.029 0.000 0.220 170 N CA 0.000 53.070 53.050 0.033 0.000 0.885 170 N CB 0.000 38.503 38.487 0.027 0.000 1.341 170 N HN 0.000 8.412 8.380 0.054 0.000 0.667