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 1bzf_19_A DATA FIRST_RESID 1 DATA SEQUENCE TAFLWAQDRD GLIGKDGHLP WHLPDDLHYF RAQTVGKIMV VGRRTYESFP DATA SEQUENCE KRPLPERTNV VLTHQEDYQA QGAVVVHDVA AVFAYAKQHP DQELVIAGGA DATA SEQUENCE QIFTAFKDDV DTLLVTRLAG SFEGDTKMIP LNWDDFTKVS SRTVEDTNPA DATA SEQUENCE LTHTYEVWQK KA 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 T HA 0.000 4.482 4.350 0.221 0.000 0.228 1 T C 0.000 174.889 174.700 0.316 0.000 1.109 1 T CA 0.000 62.276 62.100 0.294 0.000 1.349 1 T CB 0.000 69.112 68.868 0.406 0.000 0.612 2 A N -0.127 122.865 122.820 0.286 0.000 2.427 2 A HA 0.459 5.035 4.320 0.426 0.000 0.298 2 A C -2.815 175.017 177.584 0.412 0.000 1.036 2 A CA -0.719 51.532 52.037 0.357 0.000 0.701 2 A CB 2.773 21.913 19.000 0.234 0.000 1.250 2 A HN 0.063 8.316 8.150 0.170 0.000 0.412 3 F N 1.510 121.630 119.950 0.283 0.000 2.408 3 F HA 0.327 5.124 4.527 0.449 0.000 0.325 3 F C -0.529 175.604 175.800 0.554 0.000 1.082 3 F CA -0.682 57.573 58.000 0.425 0.000 1.032 3 F CB 3.630 42.817 39.000 0.312 0.000 1.259 3 F HN -0.340 8.416 8.300 0.760 0.000 0.503 4 L N 1.144 122.896 121.223 0.881 0.000 2.849 4 L HA 0.523 5.392 4.340 0.438 -0.267 0.256 4 L C -2.817 174.517 176.870 0.774 0.000 0.951 4 L CA 0.738 55.972 54.840 0.656 0.000 1.003 4 L CB 3.212 45.548 42.059 0.461 0.000 1.408 4 L HN -0.104 8.695 8.230 0.949 0.000 0.463 5 W N 2.077 123.521 121.300 0.240 0.000 3.138 5 W HA 0.629 5.478 4.660 0.316 0.000 0.331 5 W C -3.035 173.610 176.519 0.209 0.000 1.166 5 W CA -1.781 55.699 57.345 0.225 0.000 1.212 5 W CB 2.533 32.011 29.460 0.029 0.000 1.399 5 W HN -0.234 7.856 8.180 -0.151 0.000 0.514 6 A N 3.783 126.753 122.820 0.251 0.000 2.279 6 A HA 0.187 4.497 4.320 -0.016 0.000 0.306 6 A C -1.454 176.336 177.584 0.343 0.000 1.300 6 A CA -0.899 51.255 52.037 0.195 0.000 0.925 6 A CB 0.229 19.443 19.000 0.356 0.000 1.152 6 A HN 0.388 8.757 8.150 0.364 0.000 0.544 7 Q N 3.074 122.948 119.800 0.123 0.000 2.397 7 Q HA 0.800 5.544 4.340 0.489 -0.111 0.275 7 Q C -1.433 174.533 176.000 -0.058 0.000 1.090 7 Q CA -2.501 53.440 55.803 0.230 0.000 0.809 7 Q CB 4.242 33.178 28.738 0.330 0.000 1.362 7 Q HN -0.308 7.898 8.270 -0.107 0.000 0.431 8 D N -0.165 120.204 120.400 -0.052 0.000 2.437 8 D HA 0.326 4.878 4.640 -0.288 -0.085 0.259 8 D C 1.194 177.467 176.300 -0.045 0.000 1.118 8 D CA -1.763 52.137 54.000 -0.167 0.000 1.017 8 D CB 2.014 42.741 40.800 -0.122 0.000 1.120 8 D HN -0.235 8.232 8.370 0.162 0.000 0.541 9 R N -2.488 117.967 120.500 -0.075 0.000 2.241 9 R HA -0.266 4.041 4.340 -0.056 0.000 0.224 9 R C 0.475 176.768 176.300 -0.013 0.000 1.101 9 R CA 2.682 58.750 56.100 -0.054 0.000 0.995 9 R CB -0.466 29.788 30.300 -0.077 0.000 0.870 9 R HN -0.157 8.046 8.270 -0.112 0.000 0.463 10 D N -2.014 118.395 120.400 0.014 0.000 2.338 10 D HA -0.006 4.646 4.640 0.019 0.000 0.239 10 D C -0.189 176.157 176.300 0.076 0.000 1.095 10 D CA 0.033 54.059 54.000 0.043 0.000 0.888 10 D CB -0.968 39.874 40.800 0.070 0.000 0.899 10 D HN -0.699 7.732 8.370 0.012 -0.053 0.525 11 G N -1.826 107.023 108.800 0.081 0.000 2.273 11 G HA2 -0.516 3.515 3.960 0.119 0.000 0.280 11 G HA3 -0.516 3.496 3.960 0.087 0.000 0.280 11 G C -1.644 173.345 174.900 0.148 0.000 1.047 11 G CA 0.847 46.011 45.100 0.108 0.000 0.869 11 G HN -0.324 7.873 8.290 0.060 0.128 0.502 12 L N -2.259 119.083 121.223 0.199 0.000 2.313 12 L HA 0.534 5.131 4.340 0.192 -0.142 0.268 12 L C -1.196 175.880 176.870 0.343 0.000 1.010 12 L CA -1.779 53.215 54.840 0.256 0.000 0.814 12 L CB 3.294 45.550 42.059 0.329 0.000 1.304 12 L HN -0.581 7.992 8.230 0.192 -0.229 0.441 13 I N -7.148 113.599 120.570 0.295 0.000 4.866 13 I HA 0.695 5.336 4.170 0.483 -0.181 0.325 13 I C -0.425 175.768 176.117 0.127 0.000 1.240 13 I CA -0.946 60.550 61.300 0.327 0.000 1.355 13 I CB 3.169 41.339 38.000 0.283 0.000 1.395 13 I HN -0.360 7.972 8.210 0.202 0.000 0.479 14 G N -1.619 107.171 108.800 -0.017 0.000 2.554 14 G HA2 0.206 3.907 3.960 -0.431 0.000 0.306 14 G HA3 0.206 4.047 3.960 -0.198 0.000 0.306 14 G C -3.313 171.452 174.900 -0.226 0.000 1.320 14 G CA 0.428 45.391 45.100 -0.230 0.000 0.800 14 G HN -0.898 7.418 8.290 0.044 0.000 0.481 15 K N -0.129 120.062 120.400 -0.349 0.000 2.582 15 K HA 0.241 4.436 4.320 -0.209 0.000 0.259 15 K C -2.083 174.186 176.600 -0.552 0.000 0.973 15 K CA 0.234 56.325 56.287 -0.327 0.000 0.880 15 K CB 2.900 35.256 32.500 -0.240 0.000 1.310 15 K HN 0.514 8.496 8.250 -0.445 0.000 0.443 16 D N 2.835 123.021 120.400 -0.357 0.000 2.945 16 D HA -0.302 4.227 4.640 -0.184 0.000 0.225 16 D C 0.578 176.648 176.300 -0.384 0.000 1.158 16 D CA 1.552 55.354 54.000 -0.330 0.000 0.805 16 D CB -0.369 40.261 40.800 -0.284 0.000 1.098 16 D HN 0.696 8.928 8.370 -0.230 0.000 0.426 17 G N -3.107 105.482 108.800 -0.351 0.000 3.586 17 G HA2 -0.457 3.369 3.960 -0.223 0.000 0.212 17 G HA3 -0.457 3.392 3.960 -0.186 0.000 0.212 17 G C -0.523 174.190 174.900 -0.311 0.000 1.411 17 G CA 0.306 45.247 45.100 -0.265 0.000 0.898 17 G HN 0.424 8.494 8.290 -0.319 0.029 0.575 18 H N 0.607 119.564 119.070 -0.188 0.000 2.309 18 H HA 0.087 4.501 4.556 -0.237 0.000 0.341 18 H C -0.200 174.942 175.328 -0.310 0.000 1.677 18 H CA -1.240 54.671 56.048 -0.229 0.000 1.440 18 H CB 0.546 30.194 29.762 -0.189 0.000 1.693 18 H HN -0.568 7.358 8.280 -0.494 0.058 0.608 19 L N -3.158 117.930 121.223 -0.225 0.000 2.399 19 L HA 0.063 3.970 4.340 -0.722 0.000 0.265 19 L C -0.344 176.231 176.870 -0.491 0.000 1.089 19 L CA -2.125 52.330 54.840 -0.642 0.000 0.802 19 L CB 0.710 42.167 42.059 -1.003 0.000 1.180 19 L HN 0.239 8.417 8.230 -0.087 0.000 0.454 20 P HA 0.068 4.415 4.420 -0.122 0.000 0.226 20 P C -1.668 175.411 177.300 -0.367 0.000 1.161 20 P CA 1.055 63.964 63.100 -0.318 0.000 0.804 20 P CB 0.564 32.209 31.700 -0.092 0.000 0.829 21 W N -3.432 117.572 121.300 -0.492 0.000 2.848 21 W HA 0.040 4.199 4.660 -0.834 0.000 0.396 21 W C -1.643 174.715 176.519 -0.269 0.000 1.553 21 W CA -1.593 55.277 57.345 -0.791 0.000 1.488 21 W CB 0.069 28.661 29.460 -1.447 0.000 1.732 21 W HN -0.784 6.466 8.180 -1.549 0.000 0.681 22 H N 1.397 120.485 119.070 0.030 0.000 2.917 22 H HA 0.143 4.671 4.556 -0.047 0.000 0.279 22 H C -1.726 173.669 175.328 0.112 0.000 1.211 22 H CA 0.120 56.183 56.048 0.025 0.000 1.534 22 H CB 0.504 30.255 29.762 -0.019 0.000 1.581 22 H HN 0.006 8.395 8.280 0.180 0.000 0.510 23 L N 7.302 128.475 121.223 -0.084 0.000 2.435 23 L HA 0.468 4.749 4.340 -0.099 0.000 0.253 23 L C -1.362 175.378 176.870 -0.217 0.000 1.087 23 L CA -3.978 50.788 54.840 -0.124 0.000 0.950 23 L CB 1.145 43.130 42.059 -0.124 0.000 1.304 23 L HN 0.227 8.453 8.230 -0.005 0.000 0.453 24 P HA -0.307 3.873 4.420 -0.400 0.000 0.217 24 P C 1.248 178.490 177.300 -0.096 0.000 1.151 24 P CA 2.772 65.714 63.100 -0.264 0.000 0.849 24 P CB -0.001 31.635 31.700 -0.106 0.000 0.787 25 D N -5.085 115.347 120.400 0.053 0.000 2.117 25 D HA -0.325 4.489 4.640 0.290 0.000 0.197 25 D C 1.575 178.004 176.300 0.216 0.000 0.987 25 D CA 3.868 57.986 54.000 0.197 0.000 0.829 25 D CB -0.134 40.810 40.800 0.239 0.000 0.961 25 D HN 0.164 8.532 8.370 0.028 0.019 0.460 26 D N -0.719 119.765 120.400 0.140 0.000 2.219 26 D HA -0.152 4.730 4.640 0.405 0.000 0.205 26 D C 2.049 178.475 176.300 0.211 0.000 0.970 26 D CA 2.170 56.312 54.000 0.236 0.000 0.851 26 D CB 0.037 40.914 40.800 0.129 0.000 0.943 26 D HN -0.341 7.951 8.370 0.029 0.096 0.488 27 L N -2.250 118.996 121.223 0.037 0.000 2.313 27 L HA -0.240 4.129 4.340 0.049 0.000 0.214 27 L C 2.144 179.028 176.870 0.022 0.000 1.119 27 L CA 2.361 57.183 54.840 -0.029 0.000 0.809 27 L CB -0.247 41.681 42.059 -0.218 0.000 0.933 27 L HN -0.633 7.439 8.230 -0.046 0.131 0.449 28 H N -1.764 117.411 119.070 0.176 0.000 2.497 28 H HA -0.077 4.558 4.556 0.133 0.000 0.282 28 H C 1.501 176.949 175.328 0.201 0.000 1.003 28 H CA 2.280 58.424 56.048 0.160 0.000 1.307 28 H CB 0.356 30.193 29.762 0.125 0.000 1.437 28 H HN -0.578 7.605 8.280 0.084 0.147 0.544 29 Y N -0.283 120.148 120.300 0.218 0.000 2.373 29 Y HA -0.340 4.252 4.550 0.071 0.000 0.293 29 Y C 0.653 176.651 175.900 0.164 0.000 1.129 29 Y CA 2.156 60.333 58.100 0.129 0.000 1.226 29 Y CB -0.046 38.455 38.460 0.068 0.000 1.000 29 Y HN -0.554 7.906 8.280 0.451 0.091 0.549 30 F N 0.206 120.208 119.950 0.087 0.000 2.102 30 F HA -0.408 4.114 4.527 -0.008 0.000 0.298 30 F C 1.748 177.522 175.800 -0.044 0.000 1.105 30 F CA 3.722 61.733 58.000 0.019 0.000 1.239 30 F CB 0.148 39.203 39.000 0.093 0.000 0.991 30 F HN -0.622 7.922 8.300 0.451 0.026 0.474 31 R N -2.012 118.518 120.500 0.050 0.000 2.328 31 R HA -0.233 4.020 4.340 -0.145 0.000 0.207 31 R C 0.866 177.077 176.300 -0.149 0.000 1.056 31 R CA 1.853 57.918 56.100 -0.059 0.000 1.016 31 R CB -0.346 30.001 30.300 0.080 0.000 0.872 31 R HN -0.217 8.195 8.270 0.237 0.000 0.471 32 A N -1.266 121.425 122.820 -0.215 0.000 1.997 32 A HA 0.079 4.301 4.320 -0.162 0.000 0.212 32 A C 1.149 178.525 177.584 -0.346 0.000 1.178 32 A CA 1.758 53.642 52.037 -0.256 0.000 0.698 32 A CB 0.293 19.119 19.000 -0.288 0.000 0.842 32 A HN -0.498 7.298 8.150 -0.218 0.223 0.458 33 Q N -3.136 116.379 119.800 -0.476 0.000 2.268 33 Q HA 0.168 4.332 4.340 -0.294 0.000 0.289 33 Q C -0.546 175.217 176.000 -0.395 0.000 0.893 33 Q CA -0.476 55.091 55.803 -0.394 0.000 1.057 33 Q CB -0.255 28.238 28.738 -0.408 0.000 1.173 33 Q HN -0.577 7.365 8.270 -0.547 0.000 0.449 34 T N -6.690 107.620 114.554 -0.406 0.000 3.048 34 T HA 0.002 4.130 4.350 -0.370 0.000 0.254 34 T C -0.600 173.956 174.700 -0.239 0.000 0.942 34 T CA -0.238 61.616 62.100 -0.410 0.000 0.931 34 T CB 1.815 70.284 68.868 -0.664 0.000 1.220 34 T HN -0.472 7.472 8.240 -0.352 0.084 0.503 35 V N 0.731 120.526 119.914 -0.198 0.000 2.521 35 V HA 0.121 4.427 4.120 -0.115 -0.254 0.286 35 V C 0.969 177.003 176.094 -0.101 0.000 1.034 35 V CA -0.483 61.742 62.300 -0.126 0.000 1.045 35 V CB -0.804 30.957 31.823 -0.103 0.000 0.974 35 V HN -0.794 7.263 8.190 -0.222 0.000 0.480 36 G N 5.792 114.546 108.800 -0.077 0.000 2.225 36 G HA2 -0.409 3.520 3.960 -0.051 0.000 0.264 36 G HA3 -0.409 3.517 3.960 -0.057 0.000 0.264 36 G C -1.466 173.403 174.900 -0.052 0.000 1.060 36 G CA 0.602 45.667 45.100 -0.058 0.000 0.833 36 G HN 0.061 8.307 8.290 -0.074 0.000 0.498 37 K N -3.296 117.071 120.400 -0.055 0.000 2.579 37 K HA 0.543 4.855 4.320 -0.013 0.000 0.284 37 K C -1.987 174.595 176.600 -0.030 0.000 0.990 37 K CA -1.581 54.681 56.287 -0.041 0.000 0.880 37 K CB 4.499 36.954 32.500 -0.075 0.000 1.488 37 K HN -0.831 7.379 8.250 -0.066 0.000 0.425 38 I N 1.049 121.613 120.570 -0.010 0.000 2.301 38 I HA 0.079 4.245 4.170 -0.006 0.000 0.292 38 I C -1.555 174.520 176.117 -0.070 0.000 1.046 38 I CA 0.127 61.417 61.300 -0.017 0.000 1.282 38 I CB 0.427 38.440 38.000 0.020 0.000 1.409 38 I HN 0.340 8.548 8.210 -0.003 0.000 0.484 39 M N 9.200 128.757 119.600 -0.072 0.000 2.135 39 M HA 0.232 4.682 4.480 -0.049 0.000 0.345 39 M C -1.863 174.407 176.300 -0.050 0.000 1.340 39 M CA -0.440 54.831 55.300 -0.049 0.000 1.162 39 M CB 1.084 33.666 32.600 -0.029 0.000 1.570 39 M HN 0.257 8.507 8.290 -0.067 0.000 0.454 40 V N 9.093 128.946 119.914 -0.100 0.000 2.385 40 V HA 0.397 4.601 4.120 -0.144 -0.170 0.269 40 V C -1.123 174.918 176.094 -0.089 0.000 1.043 40 V CA -0.223 61.982 62.300 -0.158 0.000 0.906 40 V CB -0.247 31.370 31.823 -0.343 0.000 0.995 40 V HN -0.003 8.119 8.190 -0.113 0.000 0.467 41 V N 2.656 122.558 119.914 -0.020 0.000 3.102 41 V HA 0.731 5.017 4.120 -0.058 -0.201 0.312 41 V C -0.367 175.703 176.094 -0.040 0.000 1.135 41 V CA -3.863 58.454 62.300 0.028 0.000 1.022 41 V CB 3.132 35.136 31.823 0.301 0.000 1.056 41 V HN 0.250 8.424 8.190 -0.028 0.000 0.436 42 G N -1.567 107.185 108.800 -0.081 0.000 2.531 42 G HA2 0.297 4.179 3.960 -0.130 0.000 0.281 42 G HA3 0.297 4.173 3.960 -0.140 0.000 0.281 42 G C 0.563 175.396 174.900 -0.112 0.000 1.382 42 G CA -1.067 43.961 45.100 -0.120 0.000 1.045 42 G HN -0.396 7.766 8.290 -0.098 0.069 0.533 43 R N 0.158 120.539 120.500 -0.199 0.000 2.100 43 R HA -0.255 3.872 4.340 -0.356 0.000 0.220 43 R C 1.959 178.143 176.300 -0.194 0.000 1.091 43 R CA 3.618 59.522 56.100 -0.326 0.000 0.986 43 R CB -0.058 29.930 30.300 -0.519 0.000 0.888 43 R HN 0.519 8.672 8.270 -0.195 0.000 0.444 44 R N -1.598 118.804 120.500 -0.164 0.000 2.115 44 R HA -0.100 4.164 4.340 -0.127 0.000 0.226 44 R C 1.802 177.999 176.300 -0.172 0.000 1.100 44 R CA 2.907 58.923 56.100 -0.141 0.000 0.980 44 R CB -1.189 29.034 30.300 -0.128 0.000 0.875 44 R HN 0.204 8.375 8.270 -0.165 0.000 0.445 45 T N -0.299 114.143 114.554 -0.186 0.000 2.985 45 T HA -0.153 3.926 4.350 -0.451 0.000 0.266 45 T C 1.063 175.482 174.700 -0.467 0.000 1.076 45 T CA 3.559 65.443 62.100 -0.359 0.000 1.135 45 T CB -0.481 68.234 68.868 -0.256 0.000 0.890 45 T HN -0.105 8.032 8.240 -0.145 0.016 0.480 46 Y N 1.262 121.468 120.300 -0.156 0.000 2.293 46 Y HA -0.382 4.544 4.550 0.627 0.000 0.291 46 Y C 0.638 176.635 175.900 0.161 0.000 1.137 46 Y CA 3.147 61.362 58.100 0.191 0.000 1.202 46 Y CB -0.073 38.490 38.460 0.171 0.000 0.990 46 Y HN -0.645 7.572 8.280 0.091 0.117 0.537 47 E N -4.569 115.638 120.200 0.011 0.000 2.250 47 E HA -0.041 4.304 4.350 -0.009 0.000 0.192 47 E C 0.747 177.269 176.600 -0.129 0.000 0.986 47 E CA 1.192 57.577 56.400 -0.025 0.000 0.849 47 E CB 0.623 30.342 29.700 0.031 0.000 0.797 47 E HN -0.747 7.607 8.360 0.016 0.015 0.482 48 S N -0.351 115.181 115.700 -0.280 0.000 2.442 48 S HA -0.174 4.184 4.470 -0.187 0.000 0.236 48 S C 0.892 175.308 174.600 -0.307 0.000 1.007 48 S CA 2.074 60.084 58.200 -0.318 0.000 0.965 48 S CB 0.289 63.228 63.200 -0.434 0.000 0.773 48 S HN -0.708 7.309 8.310 -0.323 0.099 0.504 49 F N 2.354 122.234 119.950 -0.118 0.000 2.535 49 F HA -0.139 4.322 4.527 -0.111 0.000 0.332 49 F C -0.908 174.828 175.800 -0.106 0.000 1.208 49 F CA -0.758 57.167 58.000 -0.126 0.000 1.330 49 F CB -0.645 38.250 39.000 -0.175 0.000 1.167 49 F HN -0.847 7.097 8.300 -0.531 0.038 0.597 50 P HA -0.003 4.433 4.420 0.027 0.000 0.212 50 P C -1.202 176.114 177.300 0.027 0.000 1.171 50 P CA 1.016 64.147 63.100 0.052 0.000 0.892 50 P CB 0.604 32.330 31.700 0.044 0.000 0.769 51 K N 0.357 120.765 120.400 0.015 0.000 2.483 51 K HA 0.315 4.625 4.320 -0.017 0.000 0.256 51 K C -1.617 174.946 176.600 -0.062 0.000 0.961 51 K CA -0.954 55.322 56.287 -0.018 0.000 0.873 51 K CB 0.471 32.963 32.500 -0.013 0.000 1.107 51 K HN -0.106 8.160 8.250 0.026 0.000 0.432 52 R N 2.682 123.128 120.500 -0.089 0.000 2.720 52 R HA 0.432 4.731 4.340 -0.187 -0.071 0.272 52 R C -1.860 174.406 176.300 -0.057 0.000 0.991 52 R CA -2.153 53.851 56.100 -0.160 0.000 1.010 52 R CB -0.461 29.609 30.300 -0.383 0.000 1.141 52 R HN 0.283 8.513 8.270 -0.067 0.000 0.494 53 P HA 0.146 4.539 4.420 -0.046 0.000 0.282 53 P C -1.595 175.667 177.300 -0.065 0.000 1.249 53 P CA -0.874 62.232 63.100 0.010 0.000 0.806 53 P CB 0.964 32.742 31.700 0.129 0.000 0.984 54 L N 3.574 124.714 121.223 -0.139 0.000 2.530 54 L HA 0.178 4.433 4.340 -0.141 0.000 0.273 54 L C -1.334 175.485 176.870 -0.085 0.000 1.141 54 L CA -1.080 53.666 54.840 -0.158 0.000 0.905 54 L CB -0.790 41.103 42.059 -0.275 0.000 1.202 54 L HN -0.160 8.193 8.230 -0.169 -0.224 0.473 55 P HA 0.156 4.556 4.420 -0.032 0.000 0.279 55 P C -0.739 176.532 177.300 -0.048 0.000 1.282 55 P CA -1.323 61.753 63.100 -0.041 0.000 0.788 55 P CB 0.860 32.542 31.700 -0.029 0.000 1.139 56 E N -5.834 114.342 120.200 -0.040 0.000 2.791 56 E HA -0.454 3.873 4.350 -0.040 0.000 0.271 56 E C -1.425 175.140 176.600 -0.059 0.000 1.044 56 E CA 1.403 57.776 56.400 -0.046 0.000 0.814 56 E CB -2.067 27.605 29.700 -0.047 0.000 1.400 56 E HN 0.566 8.907 8.360 -0.031 0.000 0.423 57 R N -7.066 113.402 120.500 -0.054 0.000 2.975 57 R HA 0.182 4.490 4.340 -0.054 0.000 0.273 57 R C -2.038 174.238 176.300 -0.039 0.000 0.971 57 R CA -0.970 55.095 56.100 -0.059 0.000 0.836 57 R CB 1.911 32.154 30.300 -0.096 0.000 1.460 57 R HN -0.703 7.512 8.270 -0.043 0.029 0.459 58 T N 1.990 116.523 114.554 -0.037 0.000 2.786 58 T HA 0.301 4.632 4.350 -0.031 0.000 0.283 58 T C -1.564 173.097 174.700 -0.064 0.000 0.992 58 T CA -0.544 61.534 62.100 -0.036 0.000 0.954 58 T CB 1.333 70.203 68.868 0.003 0.000 0.934 58 T HN -0.149 8.063 8.240 -0.046 0.000 0.440 59 N N 8.046 126.713 118.700 -0.055 0.000 2.462 59 N HA 0.213 5.070 4.740 -0.010 -0.123 0.242 59 N C -1.872 173.578 175.510 -0.101 0.000 1.010 59 N CA 0.133 53.170 53.050 -0.021 0.000 0.939 59 N CB 1.151 39.700 38.487 0.103 0.000 1.127 59 N HN 0.490 8.841 8.380 -0.048 0.000 0.509 60 V N 6.509 126.347 119.914 -0.126 0.000 2.347 60 V HA 0.305 4.504 4.120 -0.229 -0.216 0.280 60 V C -1.135 174.852 176.094 -0.179 0.000 1.021 60 V CA -1.172 61.010 62.300 -0.195 0.000 0.847 60 V CB 1.101 32.787 31.823 -0.227 0.000 0.990 60 V HN 0.470 8.606 8.190 -0.089 0.000 0.444 61 V N 8.747 128.520 119.914 -0.234 0.000 2.370 61 V HA 0.542 4.794 4.120 -0.181 -0.240 0.279 61 V C -1.157 174.788 176.094 -0.249 0.000 1.029 61 V CA -1.433 60.721 62.300 -0.243 0.000 0.870 61 V CB 1.151 32.770 31.823 -0.340 0.000 0.984 61 V HN -0.143 7.894 8.190 -0.255 0.000 0.451 62 L N 9.133 130.242 121.223 -0.190 0.000 2.255 62 L HA 0.432 4.785 4.340 -0.237 -0.156 0.289 62 L C -1.249 175.505 176.870 -0.193 0.000 1.046 62 L CA -0.825 53.908 54.840 -0.177 0.000 0.816 62 L CB 1.206 43.242 42.059 -0.039 0.000 1.197 62 L HN -0.181 7.957 8.230 -0.152 0.000 0.427 63 T N 6.611 120.995 114.554 -0.282 0.000 2.933 63 T HA 0.259 4.560 4.350 -0.082 0.000 0.305 63 T C -1.487 173.203 174.700 -0.017 0.000 1.092 63 T CA -1.306 60.706 62.100 -0.148 0.000 1.008 63 T CB 2.289 71.069 68.868 -0.148 0.000 1.102 63 T HN -0.270 7.687 8.240 -0.472 0.000 0.469 64 H N 7.318 126.402 119.070 0.023 0.000 2.605 64 H HA 0.203 4.857 4.556 0.162 0.000 0.308 64 H C -1.229 174.171 175.328 0.120 0.000 1.080 64 H CA -0.428 55.678 56.048 0.096 0.000 1.119 64 H CB -0.715 29.065 29.762 0.030 0.000 1.479 64 H HN 0.356 8.726 8.280 0.148 0.000 0.537 65 Q N -0.404 119.539 119.800 0.238 0.000 2.356 65 Q HA 0.224 4.664 4.340 0.166 0.000 0.270 65 Q C -0.668 175.435 176.000 0.171 0.000 1.058 65 Q CA -0.840 55.072 55.803 0.181 0.000 0.802 65 Q CB 2.013 30.836 28.738 0.142 0.000 1.303 65 Q HN -0.896 7.419 8.270 0.242 0.100 0.444 66 E N 3.952 124.190 120.200 0.064 0.000 2.335 66 E HA 0.075 4.384 4.350 -0.068 0.000 0.191 66 E C -0.960 175.661 176.600 0.036 0.000 1.077 66 E CA 1.053 57.443 56.400 -0.016 0.000 1.010 66 E CB -0.064 29.587 29.700 -0.082 0.000 1.141 66 E HN 0.350 8.745 8.360 0.059 0.000 0.452 67 D N -1.871 118.588 120.400 0.098 0.000 2.525 67 D HA -0.006 4.663 4.640 0.048 0.000 0.248 67 D C -0.522 175.851 176.300 0.121 0.000 1.000 67 D CA 1.580 55.633 54.000 0.089 0.000 0.923 67 D CB 0.648 41.505 40.800 0.096 0.000 1.101 67 D HN -0.016 8.333 8.370 0.140 0.105 0.493 68 Y N 0.686 121.014 120.300 0.047 0.000 2.425 68 Y HA -0.081 4.489 4.550 0.032 0.000 0.331 68 Y C -0.614 175.307 175.900 0.036 0.000 1.157 68 Y CA 1.252 59.374 58.100 0.036 0.000 1.372 68 Y CB 0.580 39.053 38.460 0.021 0.000 1.253 68 Y HN -0.469 7.987 8.280 0.295 0.000 0.536 69 Q N 5.393 124.910 119.800 -0.472 0.000 2.444 69 Q HA 0.181 4.459 4.340 -0.103 0.000 0.251 69 Q C -1.989 173.791 176.000 -0.367 0.000 0.939 69 Q CA -0.656 54.989 55.803 -0.262 0.000 0.740 69 Q CB 2.701 31.349 28.738 -0.149 0.000 1.308 69 Q HN 0.090 7.833 8.270 -0.878 0.000 0.461 70 A N 3.961 126.623 122.820 -0.264 0.000 2.347 70 A HA 0.042 4.282 4.320 -0.133 0.000 0.287 70 A C -0.594 176.953 177.584 -0.062 0.000 1.199 70 A CA -0.183 51.758 52.037 -0.161 0.000 0.851 70 A CB 0.516 19.348 19.000 -0.280 0.000 1.118 70 A HN 0.182 8.231 8.150 -0.169 0.000 0.525 71 Q N 4.582 124.374 119.800 -0.013 0.000 2.304 71 Q HA -0.082 4.246 4.340 -0.020 0.000 0.260 71 Q C 1.062 177.081 176.000 0.032 0.000 0.965 71 Q CA 0.278 56.081 55.803 -0.001 0.000 0.898 71 Q CB 0.696 29.434 28.738 -0.001 0.000 1.196 71 Q HN 0.332 8.601 8.270 -0.001 0.000 0.402 72 G N 2.553 111.362 108.800 0.014 0.000 2.225 72 G HA2 -0.372 3.594 3.960 0.010 0.000 0.264 72 G HA3 -0.372 3.606 3.960 0.030 0.000 0.264 72 G C -1.896 173.020 174.900 0.026 0.000 1.060 72 G CA 0.245 45.358 45.100 0.021 0.000 0.833 72 G HN 0.571 8.861 8.290 0.000 0.000 0.498 73 A N -2.657 120.160 122.820 -0.006 0.000 2.566 73 A HA 0.203 4.504 4.320 -0.033 0.000 0.297 73 A C -1.866 175.659 177.584 -0.099 0.000 1.059 73 A CA -0.865 51.146 52.037 -0.044 0.000 0.691 73 A CB 2.795 21.764 19.000 -0.052 0.000 1.282 73 A HN -0.732 7.407 8.150 -0.018 0.000 0.401 74 V N 2.302 122.127 119.914 -0.147 0.000 2.364 74 V HA -0.044 3.997 4.120 -0.132 0.000 0.252 74 V C -0.822 175.164 176.094 -0.180 0.000 1.075 74 V CA -0.192 61.997 62.300 -0.186 0.000 1.033 74 V CB -0.793 30.821 31.823 -0.347 0.000 1.116 74 V HN 0.005 8.103 8.190 -0.154 0.000 0.488 75 V N 9.355 129.199 119.914 -0.118 0.000 2.370 75 V HA -0.148 3.848 4.120 -0.207 0.000 0.257 75 V C -0.143 175.887 176.094 -0.105 0.000 1.064 75 V CA -1.010 61.216 62.300 -0.123 0.000 0.975 75 V CB -1.600 30.227 31.823 0.007 0.000 1.067 75 V HN -0.303 7.840 8.190 -0.078 0.000 0.485 76 V N 2.903 122.682 119.914 -0.225 0.000 2.863 76 V HA 0.358 4.487 4.120 0.015 0.000 0.307 76 V C -0.864 175.004 176.094 -0.377 0.000 1.061 76 V CA -2.209 60.005 62.300 -0.144 0.000 1.024 76 V CB 2.568 34.317 31.823 -0.123 0.000 1.049 76 V HN -0.233 7.799 8.190 -0.263 0.000 0.471 77 H N -0.864 118.162 119.070 -0.073 0.000 2.777 77 H HA 0.413 5.054 4.556 -0.105 -0.148 0.244 77 H C -0.957 174.303 175.328 -0.114 0.000 1.185 77 H CA -0.572 55.406 56.048 -0.117 0.000 0.945 77 H CB 1.383 31.046 29.762 -0.166 0.000 1.994 77 H HN 0.248 8.591 8.280 0.104 0.000 0.638 78 D N -2.381 118.031 120.400 0.019 0.000 2.706 78 D HA 0.115 4.770 4.640 0.024 0.000 0.225 78 D C -0.208 176.118 176.300 0.043 0.000 1.241 78 D CA -0.464 53.554 54.000 0.030 0.000 0.784 78 D CB 2.585 43.413 40.800 0.046 0.000 1.521 78 D HN -0.624 7.746 8.370 0.001 0.000 0.461 79 V N 3.374 123.307 119.914 0.033 0.000 2.427 79 V HA -0.251 3.882 4.120 0.021 0.000 0.248 79 V C 0.548 176.791 176.094 0.248 0.000 1.051 79 V CA 2.411 64.744 62.300 0.055 0.000 1.048 79 V CB 0.264 32.067 31.823 -0.032 0.000 0.666 79 V HN 0.415 8.618 8.190 0.022 0.000 0.456 80 A N -1.006 121.946 122.820 0.220 0.000 1.969 80 A HA -0.254 4.312 4.320 0.411 0.000 0.218 80 A C 1.465 179.174 177.584 0.208 0.000 1.169 80 A CA 3.073 55.268 52.037 0.263 0.000 0.635 80 A CB -0.970 18.125 19.000 0.158 0.000 0.810 80 A HN -0.373 8.076 8.150 0.146 -0.211 0.445 81 A N -1.575 121.325 122.820 0.133 0.000 1.930 81 A HA -0.196 4.188 4.320 0.107 0.000 0.217 81 A C 2.136 179.771 177.584 0.086 0.000 1.175 81 A CA 2.908 55.005 52.037 0.099 0.000 0.627 81 A CB -0.940 18.099 19.000 0.065 0.000 0.815 81 A HN -0.247 7.855 8.150 0.114 0.116 0.443 82 V N -1.447 118.489 119.914 0.037 0.000 2.358 82 V HA -0.380 3.693 4.120 -0.079 0.000 0.246 82 V C 2.163 178.190 176.094 -0.111 0.000 1.047 82 V CA 3.895 66.137 62.300 -0.097 0.000 1.035 82 V CB -0.813 30.901 31.823 -0.182 0.000 0.658 82 V HN -0.627 7.503 8.190 0.065 0.099 0.452 83 F N -0.848 119.194 119.950 0.153 0.000 2.293 83 F HA -0.247 4.337 4.527 0.095 0.000 0.297 83 F C 1.619 177.466 175.800 0.078 0.000 1.089 83 F CA 3.023 61.092 58.000 0.115 0.000 1.377 83 F CB -1.129 37.950 39.000 0.133 0.000 1.051 83 F HN -0.607 7.752 8.300 0.098 0.000 0.511 84 A N 0.033 123.000 122.820 0.244 0.000 1.930 84 A HA -0.315 4.073 4.320 0.113 0.000 0.217 84 A C 1.486 179.109 177.584 0.064 0.000 1.175 84 A CA 3.037 55.153 52.037 0.133 0.000 0.627 84 A CB -1.112 17.955 19.000 0.112 0.000 0.815 84 A HN 0.270 8.363 8.150 0.245 0.204 0.443 85 Y N -0.465 119.814 120.300 -0.036 0.000 2.200 85 Y HA -0.449 3.986 4.550 -0.190 0.000 0.290 85 Y C 1.267 177.082 175.900 -0.141 0.000 1.137 85 Y CA 3.633 61.659 58.100 -0.123 0.000 1.163 85 Y CB 0.236 38.647 38.460 -0.083 0.000 0.988 85 Y HN -0.516 7.884 8.280 0.219 0.011 0.518 86 A N -2.359 120.519 122.820 0.096 0.000 2.015 86 A HA -0.293 4.080 4.320 0.089 0.000 0.219 86 A C 0.949 178.539 177.584 0.009 0.000 1.163 86 A CA 2.371 54.453 52.037 0.075 0.000 0.646 86 A CB -0.550 18.534 19.000 0.140 0.000 0.806 86 A HN -0.578 7.674 8.150 0.170 0.000 0.448 87 K N -2.235 118.166 120.400 0.003 0.000 2.025 87 K HA -0.301 4.035 4.320 0.028 0.000 0.207 87 K C 2.505 179.049 176.600 -0.092 0.000 1.049 87 K CA 2.559 58.840 56.287 -0.010 0.000 0.933 87 K CB -0.043 32.464 32.500 0.012 0.000 0.714 87 K HN -0.521 7.629 8.250 0.039 0.124 0.438 88 Q N -4.873 114.780 119.800 -0.245 0.000 2.224 88 Q HA -0.172 4.070 4.340 -0.163 0.000 0.203 88 Q C 0.815 176.688 176.000 -0.211 0.000 0.970 88 Q CA 1.733 57.343 55.803 -0.321 0.000 0.865 88 Q CB 0.835 29.216 28.738 -0.594 0.000 0.922 88 Q HN -0.710 7.384 8.270 -0.293 0.000 0.445 89 H N -1.292 117.674 119.070 -0.173 0.000 2.632 89 H HA 0.501 4.993 4.556 -0.106 0.000 0.258 89 H C -1.461 173.837 175.328 -0.050 0.000 1.278 89 H CA -3.142 52.831 56.048 -0.126 0.000 1.352 89 H CB 0.330 29.987 29.762 -0.174 0.000 1.418 89 H HN -0.801 7.139 8.280 -0.347 0.132 0.513 90 P HA 0.011 4.467 4.420 0.061 0.000 0.227 90 P C 0.022 177.352 177.300 0.050 0.000 1.161 90 P CA 0.638 63.773 63.100 0.058 0.000 0.788 90 P CB 0.536 32.259 31.700 0.040 0.000 0.822 91 D N -3.485 116.940 120.400 0.041 0.000 2.219 91 D HA -0.260 4.390 4.640 0.016 0.000 0.205 91 D C -0.079 176.232 176.300 0.019 0.000 0.970 91 D CA 1.075 55.085 54.000 0.018 0.000 0.851 91 D CB -0.783 40.013 40.800 -0.007 0.000 0.943 91 D HN 0.500 8.865 8.370 0.049 0.034 0.488 92 Q N -1.318 118.505 119.800 0.039 0.000 2.171 92 Q HA 0.071 4.419 4.340 0.014 0.000 0.217 92 Q C -0.837 175.192 176.000 0.048 0.000 0.995 92 Q CA -0.234 55.592 55.803 0.038 0.000 0.979 92 Q CB 2.250 31.028 28.738 0.067 0.000 1.152 92 Q HN -0.785 7.494 8.270 0.063 0.028 0.525 93 E N -1.941 118.281 120.200 0.037 0.000 2.367 93 E HA 0.239 4.625 4.350 0.060 0.000 0.273 93 E C -1.830 174.783 176.600 0.023 0.000 0.903 93 E CA -1.140 55.285 56.400 0.041 0.000 0.764 93 E CB 3.408 33.129 29.700 0.034 0.000 1.252 93 E HN 0.242 8.616 8.360 0.022 0.000 0.446 94 L N 3.695 124.932 121.223 0.025 0.000 2.276 94 L HA 0.193 4.487 4.340 -0.076 0.000 0.286 94 L C -1.647 175.192 176.870 -0.052 0.000 1.061 94 L CA -0.031 54.780 54.840 -0.049 0.000 0.807 94 L CB 1.317 43.329 42.059 -0.079 0.000 1.177 94 L HN 0.373 8.638 8.230 0.059 0.000 0.429 95 V N 6.765 126.624 119.914 -0.091 0.000 2.577 95 V HA 0.606 4.949 4.120 -0.001 -0.224 0.303 95 V C -1.369 174.661 176.094 -0.107 0.000 1.042 95 V CA -2.007 60.268 62.300 -0.042 0.000 0.872 95 V CB 3.067 34.898 31.823 0.012 0.000 0.998 95 V HN -0.088 8.031 8.190 -0.118 0.000 0.423 96 I N 5.773 126.247 120.570 -0.159 0.000 2.342 96 I HA 0.141 4.127 4.170 -0.306 0.000 0.291 96 I C -0.804 175.387 176.117 0.123 0.000 1.010 96 I CA -2.103 59.052 61.300 -0.242 0.000 1.308 96 I CB -0.897 36.732 38.000 -0.618 0.000 1.400 96 I HN 0.620 8.739 8.210 -0.150 0.000 0.488 97 A N 4.698 127.541 122.820 0.037 0.000 2.192 97 A HA 0.666 5.550 4.320 0.585 -0.213 0.208 97 A C -0.838 176.802 177.584 0.094 0.000 1.220 97 A CA -0.599 51.626 52.037 0.313 0.000 0.900 97 A CB 2.673 21.909 19.000 0.393 0.000 0.937 97 A HN -0.091 7.989 8.150 -0.116 0.000 0.487 98 G N -3.347 105.127 108.800 -0.544 0.000 2.324 98 G HA2 -0.055 3.039 3.960 -1.443 0.000 0.293 98 G HA3 -0.055 3.764 3.960 -0.235 0.000 0.293 98 G C -2.101 172.503 174.900 -0.494 0.000 1.297 98 G CA -0.427 44.259 45.100 -0.689 0.000 0.853 98 G HN -1.026 6.945 8.290 -0.532 0.000 0.535 99 G N -1.584 107.021 108.800 -0.325 0.000 2.546 99 G HA2 -0.023 3.852 3.960 -0.142 0.000 0.239 99 G HA3 -0.023 3.858 3.960 -0.131 0.000 0.239 99 G C 0.095 174.896 174.900 -0.164 0.000 1.476 99 G CA -0.547 44.432 45.100 -0.202 0.000 1.064 99 G HN 0.032 8.175 8.290 -0.245 0.000 0.561 100 A N -1.137 121.712 122.820 0.048 0.000 1.969 100 A HA -0.222 4.381 4.320 0.471 0.000 0.218 100 A C 2.040 179.686 177.584 0.103 0.000 1.169 100 A CA 2.807 54.959 52.037 0.191 0.000 0.635 100 A CB 0.016 19.087 19.000 0.117 0.000 0.810 100 A HN 0.259 8.424 8.150 0.025 0.000 0.445 101 Q N -2.841 116.962 119.800 0.006 0.000 2.230 101 Q HA -0.287 4.063 4.340 0.016 0.000 0.202 101 Q C 1.429 177.411 176.000 -0.029 0.000 0.963 101 Q CA 2.869 58.667 55.803 -0.009 0.000 0.866 101 Q CB -0.379 28.337 28.738 -0.036 0.000 0.931 101 Q HN 0.085 8.328 8.270 -0.022 0.014 0.452 102 I N -1.402 119.101 120.570 -0.111 0.000 2.353 102 I HA -0.255 3.891 4.170 -0.041 0.000 0.248 102 I C 1.906 177.991 176.117 -0.053 0.000 1.119 102 I CA 1.415 62.638 61.300 -0.129 0.000 1.417 102 I CB -1.300 36.526 38.000 -0.290 0.000 1.078 102 I HN -0.445 7.537 8.210 -0.159 0.133 0.421 103 F N -0.201 119.789 119.950 0.067 0.000 2.075 103 F HA -0.340 4.229 4.527 0.069 0.000 0.297 103 F C 2.937 178.896 175.800 0.264 0.000 1.113 103 F CA 3.660 61.759 58.000 0.164 0.000 1.218 103 F CB -0.756 38.307 39.000 0.105 0.000 0.984 103 F HN -0.426 7.759 8.300 -0.192 0.000 0.472 104 T N -0.050 114.691 114.554 0.310 0.000 2.929 104 T HA -0.342 4.110 4.350 0.170 0.000 0.271 104 T C 1.703 176.468 174.700 0.108 0.000 1.085 104 T CA 3.804 66.005 62.100 0.168 0.000 1.125 104 T CB -0.664 68.252 68.868 0.080 0.000 0.874 104 T HN -0.515 7.889 8.240 0.272 0.000 0.494 105 A N 1.664 124.520 122.820 0.060 0.000 1.968 105 A HA -0.068 4.163 4.320 -0.148 0.000 0.217 105 A C 0.468 177.871 177.584 -0.302 0.000 1.169 105 A CA 2.371 54.314 52.037 -0.157 0.000 0.638 105 A CB -0.221 18.634 19.000 -0.242 0.000 0.812 105 A HN -0.510 7.543 8.150 0.098 0.156 0.446 106 F N -4.305 115.758 119.950 0.188 0.000 2.698 106 F HA 0.124 4.824 4.527 0.289 0.000 0.304 106 F C -0.623 175.486 175.800 0.515 0.000 1.108 106 F CA -0.307 57.871 58.000 0.297 0.000 1.263 106 F CB 1.157 40.249 39.000 0.153 0.000 1.013 106 F HN -0.664 7.726 8.300 0.365 0.130 0.532 107 K N -1.808 118.899 120.400 0.512 0.000 2.283 107 K HA -0.348 4.129 4.320 0.262 0.000 0.202 107 K C 1.277 177.983 176.600 0.177 0.000 1.048 107 K CA 1.761 58.224 56.287 0.293 0.000 0.948 107 K CB -0.581 31.984 32.500 0.109 0.000 0.742 107 K HN -0.566 7.706 8.250 0.352 0.189 0.458 108 D N -0.870 119.642 120.400 0.187 0.000 2.103 108 D HA -0.200 4.482 4.640 0.069 0.000 0.199 108 D C -0.241 176.156 176.300 0.163 0.000 0.978 108 D CA 3.074 57.147 54.000 0.122 0.000 0.829 108 D CB 0.115 40.967 40.800 0.087 0.000 0.981 108 D HN 0.176 8.631 8.370 0.202 0.036 0.464 109 D N -2.630 117.941 120.400 0.285 0.000 2.889 109 D HA 0.101 4.837 4.640 0.159 0.000 0.243 109 D C -1.401 175.135 176.300 0.393 0.000 1.270 109 D CA -0.228 53.943 54.000 0.284 0.000 0.838 109 D CB -0.834 40.153 40.800 0.313 0.000 1.040 109 D HN 0.053 8.650 8.370 0.377 0.000 0.480 110 V N 0.977 121.096 119.914 0.342 0.000 2.607 110 V HA -0.010 4.484 4.120 0.624 0.000 0.289 110 V C -1.851 174.417 176.094 0.289 0.000 1.053 110 V CA -0.855 61.656 62.300 0.351 0.000 0.996 110 V CB 2.107 33.861 31.823 -0.114 0.000 0.995 110 V HN -0.901 7.342 8.190 0.246 0.095 0.476 111 D N 6.207 126.799 120.400 0.321 0.000 3.195 111 D HA 0.231 5.079 4.640 0.346 0.000 0.245 111 D C 0.245 176.744 176.300 0.332 0.000 1.462 111 D CA 0.992 55.186 54.000 0.323 0.000 1.259 111 D CB 2.499 43.451 40.800 0.254 0.000 1.199 111 D HN -0.194 8.403 8.370 0.378 0.000 0.345 112 T N 2.880 117.598 114.554 0.273 0.000 2.874 112 T HA 0.224 4.844 4.350 0.233 -0.130 0.281 112 T C -0.768 174.026 174.700 0.156 0.000 0.994 112 T CA 0.847 63.085 62.100 0.229 0.000 1.015 112 T CB 1.376 70.392 68.868 0.247 0.000 1.028 112 T HN -0.494 7.926 8.240 0.299 0.000 0.523 113 L N 2.191 123.508 121.223 0.156 0.000 2.529 113 L HA 0.319 4.877 4.340 0.365 0.000 0.258 113 L C -1.652 175.395 176.870 0.295 0.000 1.032 113 L CA -0.475 54.482 54.840 0.195 0.000 0.899 113 L CB 1.224 43.143 42.059 -0.233 0.000 1.174 113 L HN -0.058 8.304 8.230 0.221 0.000 0.458 114 L N 4.740 126.127 121.223 0.273 0.000 2.282 114 L HA 0.486 5.128 4.340 0.182 -0.192 0.287 114 L C -1.305 175.356 176.870 -0.348 0.000 1.075 114 L CA -0.506 54.404 54.840 0.117 0.000 0.839 114 L CB 0.431 42.630 42.059 0.232 0.000 1.219 114 L HN -0.170 8.312 8.230 0.419 0.000 0.434 115 V N 6.079 125.738 119.914 -0.425 0.000 2.555 115 V HA 0.626 3.965 4.120 -1.547 -0.148 0.302 115 V C -1.869 173.971 176.094 -0.423 0.000 1.038 115 V CA -3.348 58.423 62.300 -0.881 0.000 0.887 115 V CB 4.067 35.481 31.823 -0.681 0.000 0.991 115 V HN -0.252 7.888 8.190 -0.084 0.000 0.434 116 T N 11.324 125.609 114.554 -0.448 0.000 2.853 116 T HA 0.353 4.583 4.350 -0.476 -0.166 0.317 116 T C -0.917 173.573 174.700 -0.351 0.000 1.059 116 T CA -0.444 61.410 62.100 -0.410 0.000 0.954 116 T CB 0.089 68.733 68.868 -0.372 0.000 0.994 116 T HN -0.106 7.789 8.240 -0.575 0.000 0.479 117 R N 7.053 127.374 120.500 -0.298 0.000 2.357 117 R HA 0.572 4.996 4.340 -0.234 -0.224 0.296 117 R C -1.392 174.768 176.300 -0.232 0.000 1.052 117 R CA -1.681 54.276 56.100 -0.238 0.000 0.988 117 R CB 1.164 31.354 30.300 -0.183 0.000 1.025 117 R HN -0.259 7.835 8.270 -0.293 0.000 0.469 118 L N 1.623 122.683 121.223 -0.272 0.000 2.325 118 L HA 0.451 4.856 4.340 -0.146 -0.153 0.278 118 L C 0.077 176.855 176.870 -0.153 0.000 1.023 118 L CA -1.117 53.579 54.840 -0.240 0.000 0.811 118 L CB 2.914 44.699 42.059 -0.456 0.000 1.249 118 L HN -0.032 8.023 8.230 -0.291 0.000 0.431 119 A N 4.339 127.100 122.820 -0.098 0.000 2.014 119 A HA 0.078 4.336 4.320 -0.103 0.000 0.218 119 A C 0.330 177.839 177.584 -0.125 0.000 1.163 119 A CA 1.730 53.711 52.037 -0.095 0.000 0.652 119 A CB 0.320 19.281 19.000 -0.066 0.000 0.808 119 A HN 1.084 9.075 8.150 -0.062 0.122 0.449 120 G N -2.025 106.706 108.800 -0.115 0.000 2.361 120 G HA2 -0.047 3.743 3.960 -0.284 0.000 0.260 120 G HA3 -0.047 3.864 3.960 -0.209 -0.076 0.260 120 G C -1.089 173.445 174.900 -0.611 0.000 1.261 120 G CA -0.364 44.557 45.100 -0.299 0.000 0.897 120 G HN -0.586 7.657 8.290 -0.044 0.021 0.499 121 S N 3.772 119.093 115.700 -0.632 0.000 2.564 121 S HA -0.221 4.121 4.470 -0.274 -0.036 0.278 121 S C -0.978 173.115 174.600 -0.845 0.000 1.333 121 S CA 0.304 58.210 58.200 -0.491 0.000 1.048 121 S CB 1.046 64.080 63.200 -0.276 0.000 0.900 121 S HN -0.118 7.896 8.310 -0.494 0.000 0.505 122 F N 2.831 122.836 119.950 0.092 0.000 2.607 122 F HA 0.134 4.753 4.527 0.152 0.000 0.322 122 F C -1.363 174.539 175.800 0.171 0.000 1.176 122 F CA -0.211 57.902 58.000 0.188 0.000 0.977 122 F CB 3.448 42.694 39.000 0.411 0.000 1.242 122 F HN 0.029 8.548 8.300 0.063 -0.182 0.465 123 E N 3.412 123.782 120.200 0.283 0.000 2.242 123 E HA 0.142 4.594 4.350 0.170 0.000 0.275 123 E C -1.365 175.332 176.600 0.162 0.000 1.002 123 E CA -1.070 55.437 56.400 0.180 0.000 0.841 123 E CB 2.688 32.453 29.700 0.108 0.000 1.109 123 E HN 0.080 8.602 8.360 0.270 0.000 0.394 124 G N 2.260 111.126 108.800 0.110 0.000 3.433 124 G HA2 0.261 4.243 3.960 0.037 0.000 0.173 124 G HA3 0.261 4.239 3.960 0.031 0.000 0.173 124 G C -1.507 173.407 174.900 0.024 0.000 1.196 124 G CA 0.095 45.224 45.100 0.048 0.000 1.062 124 G HN 0.143 8.497 8.290 0.107 0.000 0.699 125 D N -1.719 118.683 120.400 0.003 0.000 2.042 125 D HA 0.216 4.863 4.640 0.011 0.000 0.351 125 D C 0.186 176.489 176.300 0.006 0.000 1.053 125 D CA 0.425 54.425 54.000 -0.001 0.000 0.903 125 D CB 3.454 44.239 40.800 -0.025 0.000 1.749 125 D HN -0.135 8.231 8.370 -0.008 0.000 0.537 126 T N 3.103 117.658 114.554 0.002 0.000 2.909 126 T HA 0.202 4.561 4.350 0.016 0.000 0.286 126 T C -1.050 173.684 174.700 0.058 0.000 1.002 126 T CA 0.142 62.254 62.100 0.019 0.000 1.074 126 T CB 0.982 69.851 68.868 0.002 0.000 0.984 126 T HN -0.370 7.860 8.240 -0.016 0.000 0.495 127 K N 1.047 121.486 120.400 0.065 0.000 2.378 127 K HA 0.462 4.975 4.320 0.115 -0.124 0.244 127 K C -1.220 175.435 176.600 0.092 0.000 1.039 127 K CA -1.780 54.560 56.287 0.089 0.000 0.863 127 K CB 3.521 36.062 32.500 0.069 0.000 1.326 127 K HN 0.065 8.345 8.250 0.051 0.000 0.460 128 M N 0.536 120.197 119.600 0.101 0.000 2.409 128 M HA 0.054 4.551 4.480 0.028 0.000 0.329 128 M C -0.220 176.088 176.300 0.013 0.000 1.180 128 M CA -0.930 54.401 55.300 0.052 0.000 1.053 128 M CB 1.647 34.312 32.600 0.110 0.000 1.586 128 M HN 0.044 8.404 8.290 0.117 0.000 0.461 129 I N -0.681 119.857 120.570 -0.054 0.000 3.004 129 I HA 0.375 4.540 4.170 -0.008 0.000 0.287 129 I C -1.229 174.861 176.117 -0.045 0.000 1.144 129 I CA -2.822 58.452 61.300 -0.044 0.000 1.353 129 I CB -0.739 37.225 38.000 -0.060 0.000 1.417 129 I HN -0.013 8.127 8.210 -0.116 0.000 0.602 130 P HA 0.133 4.590 4.420 0.062 0.000 0.266 130 P C -1.311 175.944 177.300 -0.075 0.000 1.586 130 P CA -0.285 62.817 63.100 0.003 0.000 1.088 130 P CB -1.222 30.486 31.700 0.014 0.000 1.584 131 L N 3.366 124.498 121.223 -0.152 0.000 2.436 131 L HA 0.036 4.167 4.340 -0.348 0.000 0.265 131 L C 0.456 177.088 176.870 -0.396 0.000 1.168 131 L CA -0.402 54.183 54.840 -0.425 0.000 0.815 131 L CB 0.685 42.224 42.059 -0.867 0.000 1.109 131 L HN -0.312 7.896 8.230 -0.037 0.000 0.462 132 N N 0.934 119.448 118.700 -0.310 0.000 2.663 132 N HA -0.009 4.700 4.740 -0.051 0.000 0.250 132 N C 0.093 175.558 175.510 -0.075 0.000 1.129 132 N CA -0.539 52.435 53.050 -0.127 0.000 0.995 132 N CB -0.895 37.545 38.487 -0.079 0.000 1.324 132 N HN 0.200 8.410 8.380 -0.283 0.000 0.512 133 W N 3.331 124.656 121.300 0.041 0.000 2.595 133 W HA -0.190 4.528 4.660 0.098 0.000 0.257 133 W C 0.908 177.477 176.519 0.083 0.000 1.267 133 W CA 1.635 58.984 57.345 0.007 0.000 1.300 133 W CB 0.053 29.383 29.460 -0.217 0.000 1.120 133 W HN -0.333 7.906 8.180 0.098 0.000 0.618 134 D N -2.057 118.479 120.400 0.227 0.000 2.358 134 D HA -0.076 4.676 4.640 0.188 0.000 0.241 134 D C -0.606 175.737 176.300 0.071 0.000 1.094 134 D CA 1.463 55.552 54.000 0.149 0.000 0.907 134 D CB -0.206 40.650 40.800 0.093 0.000 0.893 134 D HN -0.027 8.410 8.370 0.185 0.044 0.528 135 D N -2.167 118.240 120.400 0.012 0.000 2.673 135 D HA 0.164 4.721 4.640 -0.138 0.000 0.278 135 D C -1.605 174.391 176.300 -0.506 0.000 1.393 135 D CA -0.402 53.454 54.000 -0.240 0.000 0.805 135 D CB 0.916 41.486 40.800 -0.383 0.000 1.110 135 D HN -0.722 7.591 8.370 0.113 0.124 0.476 136 F N -2.259 117.787 119.950 0.161 0.000 2.743 136 F HA 0.210 4.854 4.527 0.196 0.000 0.333 136 F C -1.193 174.868 175.800 0.434 0.000 1.142 136 F CA -0.567 57.598 58.000 0.275 0.000 0.987 136 F CB 4.359 43.539 39.000 0.301 0.000 1.421 136 F HN -0.764 7.713 8.300 0.295 0.000 0.505 137 T N 2.160 117.155 114.554 0.734 0.000 3.071 137 T HA 0.222 4.824 4.350 0.420 0.000 0.311 137 T C -1.688 173.080 174.700 0.114 0.000 1.042 137 T CA -0.212 62.129 62.100 0.402 0.000 1.028 137 T CB 2.845 71.837 68.868 0.207 0.000 1.068 137 T HN 0.025 8.757 8.240 0.820 0.000 0.451 138 K N 8.291 128.367 120.400 -0.540 0.000 2.339 138 K HA -0.127 3.547 4.320 -1.077 0.000 0.286 138 K C -0.063 176.277 176.600 -0.433 0.000 1.050 138 K CA 0.343 56.001 56.287 -1.048 0.000 0.956 138 K CB 0.190 31.643 32.500 -1.745 0.000 0.990 138 K HN 0.492 8.414 8.250 -0.547 0.000 0.475 139 V N 2.625 122.374 119.914 -0.275 0.000 2.795 139 V HA 0.273 4.324 4.120 -0.115 0.000 0.243 139 V C -0.021 175.992 176.094 -0.134 0.000 1.069 139 V CA -0.135 62.084 62.300 -0.134 0.000 1.089 139 V CB 0.678 32.473 31.823 -0.046 0.000 0.756 139 V HN 0.161 8.185 8.190 -0.277 0.000 0.471 140 S N -1.176 114.432 115.700 -0.154 0.000 2.703 140 S HA 0.229 4.631 4.470 -0.114 0.000 0.273 140 S C -2.424 172.112 174.600 -0.108 0.000 1.178 140 S CA 0.159 58.293 58.200 -0.109 0.000 0.838 140 S CB 0.809 63.976 63.200 -0.054 0.000 1.178 140 S HN -0.640 7.556 8.310 -0.190 0.000 0.494 141 S N -0.277 115.385 115.700 -0.064 0.000 2.563 141 S HA 0.311 4.947 4.470 0.003 -0.164 0.279 141 S C -1.229 173.365 174.600 -0.011 0.000 1.155 141 S CA -0.142 58.040 58.200 -0.029 0.000 0.928 141 S CB 2.433 65.602 63.200 -0.052 0.000 1.107 141 S HN -0.032 8.244 8.310 -0.056 0.000 0.462 142 R N 5.688 126.206 120.500 0.030 0.000 2.230 142 R HA 0.202 4.531 4.340 -0.019 0.000 0.337 142 R C -0.929 175.392 176.300 0.035 0.000 1.063 142 R CA -1.134 54.975 56.100 0.015 0.000 0.935 142 R CB 0.537 30.818 30.300 -0.031 0.000 1.121 142 R HN 0.204 8.521 8.270 0.078 0.000 0.486 143 T N 7.700 122.235 114.554 -0.032 0.000 2.910 143 T HA 0.022 4.301 4.350 -0.117 0.000 0.293 143 T C -0.891 173.741 174.700 -0.112 0.000 1.015 143 T CA 0.647 62.695 62.100 -0.086 0.000 1.094 143 T CB 0.750 69.569 68.868 -0.082 0.000 0.968 143 T HN 0.055 8.273 8.240 -0.037 0.000 0.521 144 V N 4.651 124.436 119.914 -0.214 0.000 2.817 144 V HA 0.293 4.344 4.120 -0.115 0.000 0.303 144 V C -2.343 173.613 176.094 -0.231 0.000 1.151 144 V CA -1.485 60.691 62.300 -0.205 0.000 0.929 144 V CB 3.223 34.924 31.823 -0.202 0.000 1.030 144 V HN 0.151 8.166 8.190 -0.293 0.000 0.427 145 E N 7.164 127.302 120.200 -0.104 0.000 2.133 145 E HA 0.210 4.520 4.350 -0.068 0.000 0.274 145 E C -1.616 174.989 176.600 0.008 0.000 0.930 145 E CA -1.104 55.265 56.400 -0.053 0.000 0.770 145 E CB 1.360 31.039 29.700 -0.035 0.000 1.104 145 E HN 0.094 8.411 8.360 -0.072 0.000 0.403 146 D N 3.972 124.405 120.400 0.056 0.000 2.425 146 D HA 0.021 4.716 4.640 0.093 0.000 0.274 146 D C 0.933 177.271 176.300 0.063 0.000 1.242 146 D CA 0.057 54.112 54.000 0.091 0.000 1.060 146 D CB 1.262 42.144 40.800 0.138 0.000 1.112 146 D HN -0.022 8.386 8.370 0.063 0.000 0.561 147 T N -3.146 111.450 114.554 0.069 0.000 2.812 147 T HA -0.176 4.200 4.350 0.044 0.000 0.264 147 T C 0.194 174.925 174.700 0.052 0.000 1.042 147 T CA 1.894 64.027 62.100 0.055 0.000 1.140 147 T CB 0.073 68.977 68.868 0.059 0.000 0.870 147 T HN -0.179 8.111 8.240 0.083 0.000 0.445 148 N N 1.001 119.740 118.700 0.065 0.000 2.430 148 N HA 0.322 5.090 4.740 0.047 0.000 0.292 148 N C -0.941 174.601 175.510 0.054 0.000 1.051 148 N CA -2.918 50.168 53.050 0.060 0.000 0.917 148 N CB 2.059 40.594 38.487 0.080 0.000 1.164 148 N HN -0.574 7.854 8.380 0.079 0.000 0.484 149 P HA -0.215 4.211 4.420 0.009 0.000 0.216 149 P C 0.656 177.966 177.300 0.017 0.000 1.157 149 P CA 2.334 65.442 63.100 0.014 0.000 0.880 149 P CB 0.405 32.105 31.700 -0.002 0.000 0.791 150 A N -3.760 119.076 122.820 0.026 0.000 1.972 150 A HA -0.218 4.141 4.320 -0.031 -0.057 0.219 150 A C 1.324 178.968 177.584 0.100 0.000 1.169 150 A CA 2.475 54.528 52.037 0.027 0.000 0.635 150 A CB -0.554 18.465 19.000 0.030 0.000 0.810 150 A HN 0.059 8.524 8.150 0.030 -0.297 0.446 151 L N -4.200 117.094 121.223 0.117 0.000 2.693 151 L HA -0.051 4.360 4.340 0.117 0.000 0.242 151 L C -0.695 176.274 176.870 0.165 0.000 1.157 151 L CA -0.748 54.167 54.840 0.126 0.000 0.929 151 L CB -0.899 41.234 42.059 0.125 0.000 1.103 151 L HN -0.364 7.783 8.230 0.102 0.144 0.430 152 T N 1.670 116.293 114.554 0.115 0.000 2.882 152 T HA 0.224 4.638 4.350 0.107 0.000 0.287 152 T C -1.186 173.581 174.700 0.111 0.000 0.992 152 T CA 0.878 63.033 62.100 0.092 0.000 1.076 152 T CB 1.095 69.960 68.868 -0.006 0.000 0.961 152 T HN -0.430 7.639 8.240 0.068 0.212 0.490 153 H N 2.583 121.564 119.070 -0.149 0.000 2.948 153 H HA 0.896 5.420 4.556 -0.237 -0.110 0.315 153 H C -2.161 173.012 175.328 -0.259 0.000 1.360 153 H CA -1.305 54.592 56.048 -0.251 0.000 1.125 153 H CB 3.031 32.574 29.762 -0.364 0.000 1.844 153 H HN 0.206 8.255 8.280 -0.385 0.000 0.529 154 T N -0.841 113.519 114.554 -0.323 0.000 2.916 154 T HA 0.381 4.683 4.350 -0.284 -0.122 0.298 154 T C -1.560 172.947 174.700 -0.322 0.000 1.031 154 T CA -0.573 61.354 62.100 -0.288 0.000 0.993 154 T CB 2.564 71.338 68.868 -0.157 0.000 1.045 154 T HN 0.066 8.154 8.240 -0.252 0.000 0.454 155 Y N 4.691 124.937 120.300 -0.090 0.000 2.650 155 Y HA 0.125 4.777 4.550 -0.047 -0.130 0.343 155 Y C -0.196 175.691 175.900 -0.022 0.000 1.078 155 Y CA -0.668 57.395 58.100 -0.062 0.000 1.356 155 Y CB -1.249 37.139 38.460 -0.119 0.000 1.204 155 Y HN 0.593 8.853 8.280 0.136 0.102 0.508 156 E N 3.974 124.238 120.200 0.105 0.000 2.290 156 E HA -0.016 4.387 4.350 0.088 0.000 0.277 156 E C -1.305 175.459 176.600 0.274 0.000 1.035 156 E CA 0.495 57.005 56.400 0.184 0.000 0.873 156 E CB 1.003 30.922 29.700 0.364 0.000 1.029 156 E HN -0.199 8.174 8.360 0.022 0.000 0.419 157 V N 5.333 125.339 119.914 0.153 0.000 2.275 157 V HA 0.118 4.411 4.120 0.289 0.000 0.272 157 V C -1.352 174.826 176.094 0.139 0.000 1.028 157 V CA -0.906 61.511 62.300 0.194 0.000 0.810 157 V CB -0.407 31.485 31.823 0.115 0.000 1.043 157 V HN -0.265 7.932 8.190 0.012 0.000 0.453 158 W N 7.151 128.527 121.300 0.128 0.000 2.415 158 W HA 0.323 5.196 4.660 0.164 -0.116 0.355 158 W C -0.768 175.839 176.519 0.147 0.000 1.161 158 W CA -1.298 56.138 57.345 0.152 0.000 1.315 158 W CB 2.306 31.876 29.460 0.184 0.000 1.261 158 W HN -0.129 8.469 8.180 0.697 0.000 0.636 159 Q N -2.648 117.422 119.800 0.450 0.000 2.309 159 Q HA 0.320 4.878 4.340 0.362 0.000 0.273 159 Q C -1.087 175.209 176.000 0.494 0.000 1.040 159 Q CA -1.052 54.980 55.803 0.382 0.000 0.834 159 Q CB 5.185 34.062 28.738 0.231 0.000 1.345 159 Q HN 0.363 8.936 8.270 0.505 0.000 0.414 160 K N 4.389 125.093 120.400 0.507 0.000 2.416 160 K HA -0.208 4.224 4.320 0.187 0.000 0.283 160 K C -0.753 175.930 176.600 0.138 0.000 1.037 160 K CA 1.075 57.522 56.287 0.268 0.000 0.995 160 K CB 0.450 33.041 32.500 0.151 0.000 0.938 160 K HN -0.177 8.360 8.250 0.478 0.000 0.475 161 K N 5.824 126.270 120.400 0.077 0.000 2.740 161 K HA 0.119 4.470 4.320 0.053 0.000 0.246 161 K C -1.557 175.055 176.600 0.021 0.000 1.021 161 K CA -0.188 56.134 56.287 0.059 0.000 1.021 161 K CB 0.709 33.261 32.500 0.086 0.000 1.233 161 K HN 0.203 8.478 8.250 0.041 0.000 0.497 162 A N 0.000 122.819 122.820 -0.002 0.000 2.254 162 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 162 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 162 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 162 A HN 0.000 8.150 8.150 0.000 0.000 0.486