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 3k0o_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILTMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 2 V HA 0.000 4.148 4.120 0.047 0.000 0.244 2 V C 0.000 176.128 176.094 0.056 0.000 1.182 2 V CA 0.000 62.327 62.300 0.045 0.000 1.235 2 V CB 0.000 31.846 31.823 0.038 0.000 1.184 3 N N 6.493 125.239 118.700 0.076 0.000 2.395 3 N HA 0.189 4.980 4.740 0.085 0.000 0.246 3 N C -1.205 174.346 175.510 0.068 0.000 1.246 3 N CA -0.794 52.309 53.050 0.088 0.000 0.879 3 N CB -0.013 38.554 38.487 0.134 0.000 1.098 3 N HN 0.222 8.653 8.380 0.084 0.000 0.444 4 P HA 0.154 4.609 4.420 0.059 0.000 0.274 4 P C -1.611 175.727 177.300 0.065 0.000 1.231 4 P CA -0.296 62.841 63.100 0.062 0.000 0.790 4 P CB 0.885 32.623 31.700 0.063 0.000 0.951 5 T N 1.704 116.305 114.554 0.078 0.000 2.807 5 T HA 0.902 5.517 4.350 0.086 -0.213 0.279 5 T C -0.507 174.279 174.700 0.143 0.000 0.993 5 T CA -0.614 61.543 62.100 0.095 0.000 0.970 5 T CB 2.319 71.234 68.868 0.079 0.000 0.950 5 T HN 0.220 8.508 8.240 0.079 0.000 0.441 6 V N 0.818 120.845 119.914 0.188 0.000 3.046 6 V HA 1.057 5.411 4.120 0.205 -0.112 0.316 6 V C -2.544 173.718 176.094 0.279 0.000 1.104 6 V CA -3.485 58.942 62.300 0.212 0.000 1.006 6 V CB 3.578 35.509 31.823 0.181 0.000 1.058 6 V HN 0.305 8.615 8.190 0.200 0.000 0.440 7 F N -4.208 115.848 119.950 0.177 0.000 2.588 7 F HA 0.994 5.697 4.527 0.018 -0.166 0.314 7 F C -2.344 173.690 175.800 0.389 0.000 1.069 7 F CA -3.244 54.840 58.000 0.141 0.000 0.931 7 F CB 3.814 42.866 39.000 0.086 0.000 1.260 7 F HN 0.209 8.450 8.300 -0.099 0.000 0.465 8 F N -1.017 119.145 119.950 0.354 0.000 2.507 8 F HA 0.584 5.335 4.527 0.136 -0.143 0.325 8 F C -0.967 175.061 175.800 0.380 0.000 1.116 8 F CA -3.893 54.287 58.000 0.299 0.000 0.930 8 F CB 2.686 41.925 39.000 0.398 0.000 1.146 8 F HN 0.398 8.966 8.300 0.448 0.000 0.447 9 D N 3.175 123.900 120.400 0.541 0.000 2.280 9 D HA 0.369 5.340 4.640 0.327 -0.134 0.243 9 D C -0.950 175.518 176.300 0.281 0.000 1.129 9 D CA 0.037 54.255 54.000 0.362 0.000 0.848 9 D CB 1.652 42.633 40.800 0.302 0.000 1.107 9 D HN 0.488 9.044 8.370 0.488 0.107 0.471 10 I N 3.149 123.864 120.570 0.242 0.000 2.392 10 I HA 0.664 5.159 4.170 0.241 -0.181 0.295 10 I C -1.420 174.783 176.117 0.144 0.000 0.985 10 I CA -2.633 58.796 61.300 0.215 0.000 1.221 10 I CB 0.809 38.933 38.000 0.206 0.000 1.366 10 I HN 0.307 8.648 8.210 0.218 0.000 0.467 11 A N 6.510 129.403 122.820 0.121 0.000 2.380 11 A HA 0.848 5.354 4.320 0.070 -0.144 0.315 11 A C -2.040 175.567 177.584 0.039 0.000 1.101 11 A CA -2.360 49.721 52.037 0.074 0.000 0.771 11 A CB 4.005 23.040 19.000 0.059 0.000 1.287 11 A HN 0.706 8.938 8.150 0.136 0.000 0.436 12 V N 0.653 120.563 119.914 -0.006 0.000 2.407 12 V HA 0.421 4.636 4.120 -0.117 -0.165 0.291 12 V C -0.076 175.963 176.094 -0.093 0.000 1.018 12 V CA -1.389 60.851 62.300 -0.099 0.000 0.842 12 V CB 2.395 34.111 31.823 -0.178 0.000 0.996 12 V HN 0.131 8.325 8.190 0.005 0.000 0.426 13 D N 10.001 130.342 120.400 -0.097 0.000 2.737 13 D HA -0.397 4.208 4.640 -0.058 0.000 0.233 13 D C 0.129 176.409 176.300 -0.033 0.000 1.155 13 D CA 1.560 55.520 54.000 -0.066 0.000 0.667 13 D CB -1.750 39.003 40.800 -0.078 0.000 1.060 13 D HN 0.889 9.194 8.370 -0.108 0.000 0.427 14 G N -6.191 102.599 108.800 -0.017 0.000 2.176 14 G HA2 -0.464 3.499 3.960 0.006 0.000 0.253 14 G HA3 -0.464 3.494 3.960 -0.003 0.000 0.253 14 G C -0.671 174.235 174.900 0.009 0.000 0.979 14 G CA -0.065 45.035 45.100 -0.000 0.000 0.641 14 G HN 0.350 8.604 8.290 -0.017 0.026 0.530 15 E N 1.449 121.654 120.200 0.007 0.000 2.191 15 E HA 0.384 4.746 4.350 0.020 0.000 0.278 15 E C -2.466 174.153 176.600 0.032 0.000 0.972 15 E CA -3.404 53.007 56.400 0.018 0.000 0.804 15 E CB 0.921 30.630 29.700 0.015 0.000 1.110 15 E HN -0.509 7.686 8.360 -0.003 0.163 0.394 16 P HA -0.054 4.403 4.420 0.062 0.000 0.271 16 P C -1.328 176.007 177.300 0.058 0.000 1.216 16 P CA 0.519 63.651 63.100 0.053 0.000 0.771 16 P CB 0.592 32.320 31.700 0.047 0.000 0.864 17 L N 2.820 124.087 121.223 0.073 0.000 2.470 17 L HA 0.322 4.706 4.340 0.074 0.000 0.219 17 L C -0.119 176.791 176.870 0.067 0.000 1.071 17 L CA -0.664 54.223 54.840 0.078 0.000 0.850 17 L CB 1.506 43.625 42.059 0.100 0.000 1.040 17 L HN 0.391 8.670 8.230 0.082 0.000 0.475 18 G N -2.554 106.291 108.800 0.074 0.000 2.347 18 G HA2 -0.124 3.865 3.960 0.049 0.000 0.341 18 G HA3 -0.124 3.864 3.960 0.047 0.000 0.341 18 G C -3.479 171.473 174.900 0.087 0.000 1.287 18 G CA -0.865 44.271 45.100 0.061 0.000 0.984 18 G HN -1.005 7.336 8.290 0.086 0.000 0.526 19 R N 0.839 121.375 120.500 0.060 0.000 2.393 19 R HA 0.695 5.309 4.340 0.167 -0.174 0.310 19 R C -0.726 175.590 176.300 0.026 0.000 0.968 19 R CA -0.922 55.229 56.100 0.086 0.000 0.867 19 R CB 2.075 32.388 30.300 0.022 0.000 1.124 19 R HN 0.068 8.356 8.270 0.030 0.000 0.450 20 V N 7.426 127.355 119.914 0.025 0.000 2.435 20 V HA 0.481 4.631 4.120 -0.210 -0.156 0.290 20 V C -1.467 174.390 176.094 -0.395 0.000 1.030 20 V CA -1.218 60.955 62.300 -0.212 0.000 0.881 20 V CB 2.144 33.814 31.823 -0.254 0.000 0.983 20 V HN 0.132 8.401 8.190 0.131 0.000 0.445 21 S N 4.298 119.707 115.700 -0.486 0.000 2.568 21 S HA 0.979 5.396 4.470 -0.339 -0.150 0.302 21 S C -0.710 173.495 174.600 -0.658 0.000 1.082 21 S CA -2.130 55.819 58.200 -0.419 0.000 1.009 21 S CB 3.190 66.325 63.200 -0.109 0.000 1.069 21 S HN 0.309 8.372 8.310 -0.411 0.000 0.500 22 F N -1.408 118.483 119.950 -0.098 0.000 2.578 22 F HA 0.615 5.191 4.527 -0.192 -0.164 0.311 22 F C -1.207 174.492 175.800 -0.167 0.000 1.094 22 F CA -1.260 56.628 58.000 -0.187 0.000 0.923 22 F CB 4.615 43.436 39.000 -0.299 0.000 1.230 22 F HN 0.642 8.954 8.300 0.020 0.000 0.450 23 E N 2.302 122.477 120.200 -0.041 0.000 2.227 23 E HA 0.440 4.912 4.350 -0.037 -0.144 0.282 23 E C -1.359 175.022 176.600 -0.365 0.000 1.015 23 E CA -1.443 54.886 56.400 -0.117 0.000 0.823 23 E CB 2.349 32.014 29.700 -0.058 0.000 1.081 23 E HN 0.223 8.540 8.360 -0.071 0.000 0.396 24 L N 4.871 125.960 121.223 -0.224 0.000 2.295 24 L HA 0.276 4.454 4.340 -0.481 -0.127 0.285 24 L C 0.079 176.879 176.870 -0.117 0.000 1.035 24 L CA -1.445 53.238 54.840 -0.262 0.000 0.806 24 L CB 1.422 43.470 42.059 -0.018 0.000 1.214 24 L HN 0.244 8.422 8.230 -0.087 0.000 0.426 25 F N 2.672 122.654 119.950 0.053 0.000 2.659 25 F HA 0.219 4.764 4.527 0.029 0.000 0.360 25 F C 0.005 175.839 175.800 0.056 0.000 1.218 25 F CA -2.563 55.462 58.000 0.042 0.000 1.317 25 F CB -2.741 36.273 39.000 0.023 0.000 1.697 25 F HN 0.669 8.810 8.300 -0.266 0.000 0.637 26 A N 2.964 125.904 122.820 0.201 0.000 2.067 26 A HA -0.234 4.162 4.320 0.125 0.000 0.219 26 A C 0.588 178.236 177.584 0.107 0.000 1.158 26 A CA 2.176 54.291 52.037 0.130 0.000 0.661 26 A CB -0.310 18.745 19.000 0.093 0.000 0.801 26 A HN -0.098 8.201 8.150 0.179 -0.042 0.452 27 D N -3.116 117.354 120.400 0.117 0.000 2.348 27 D HA -0.144 4.530 4.640 0.056 0.000 0.216 27 D C 1.001 177.334 176.300 0.055 0.000 0.970 27 D CA 1.459 55.502 54.000 0.071 0.000 0.889 27 D CB -0.096 40.738 40.800 0.057 0.000 0.912 27 D HN -0.330 8.238 8.370 0.150 -0.108 0.524 28 K N -2.343 118.107 120.400 0.082 0.000 2.462 28 K HA 0.209 4.546 4.320 0.027 0.000 0.201 28 K C 0.275 176.914 176.600 0.065 0.000 1.268 28 K CA 0.664 56.983 56.287 0.053 0.000 0.933 28 K CB 3.265 35.778 32.500 0.021 0.000 1.162 28 K HN -0.473 7.703 8.250 0.128 0.151 0.527 29 V N -5.239 114.740 119.914 0.109 0.000 2.462 29 V HA 0.629 4.786 4.120 0.060 0.000 0.257 29 V C -2.677 173.473 176.094 0.092 0.000 0.944 29 V CA -3.461 58.897 62.300 0.098 0.000 0.903 29 V CB 1.073 32.983 31.823 0.144 0.000 1.128 29 V HN -0.345 7.931 8.190 0.145 0.000 0.486 30 P HA -0.139 4.320 4.420 0.064 0.000 0.217 30 P C 1.169 178.488 177.300 0.032 0.000 1.151 30 P CA 2.838 65.967 63.100 0.047 0.000 0.828 30 P CB 0.093 31.809 31.700 0.026 0.000 0.788 31 K N -2.019 118.383 120.400 0.004 0.000 2.057 31 K HA -0.223 4.083 4.320 -0.023 0.000 0.206 31 K C 2.263 178.866 176.600 0.005 0.000 1.050 31 K CA 2.767 59.029 56.287 -0.041 0.000 0.935 31 K CB -0.195 32.205 32.500 -0.167 0.000 0.715 31 K HN -0.386 8.246 8.250 -0.000 -0.382 0.439 32 T N 1.152 115.749 114.554 0.070 0.000 2.857 32 T HA -0.340 4.132 4.350 0.204 0.000 0.266 32 T C 1.264 175.913 174.700 -0.084 0.000 1.048 32 T CA 4.343 66.491 62.100 0.080 0.000 1.139 32 T CB 0.093 69.016 68.868 0.093 0.000 0.874 32 T HN -0.382 8.192 8.240 0.082 -0.284 0.455 33 A N 1.059 123.889 122.820 0.017 0.000 1.898 33 A HA -0.285 4.087 4.320 0.086 0.000 0.216 33 A C 1.464 179.088 177.584 0.066 0.000 1.181 33 A CA 3.233 55.313 52.037 0.072 0.000 0.620 33 A CB -0.757 18.315 19.000 0.120 0.000 0.819 33 A HN -0.167 8.020 8.150 0.062 0.000 0.442 34 E N -1.327 118.896 120.200 0.038 0.000 2.077 34 E HA -0.385 3.972 4.350 0.010 0.000 0.193 34 E C 1.958 178.520 176.600 -0.063 0.000 0.989 34 E CA 2.781 59.185 56.400 0.007 0.000 0.800 34 E CB -0.194 29.523 29.700 0.028 0.000 0.746 34 E HN -0.273 8.111 8.360 0.041 0.000 0.452 35 N N -0.371 118.274 118.700 -0.091 0.000 2.043 35 N HA -0.313 4.210 4.740 -0.362 0.000 0.193 35 N C 1.862 177.319 175.510 -0.089 0.000 1.037 35 N CA 3.241 56.172 53.050 -0.198 0.000 0.851 35 N CB -0.027 38.361 38.487 -0.165 0.000 1.027 35 N HN -0.708 7.645 8.380 -0.045 0.000 0.422 36 F N 1.122 120.986 119.950 -0.144 0.000 2.134 36 F HA -0.292 4.264 4.527 0.049 0.000 0.299 36 F C 1.702 177.483 175.800 -0.031 0.000 1.097 36 F CA 3.271 61.249 58.000 -0.036 0.000 1.264 36 F CB 0.357 39.333 39.000 -0.040 0.000 1.001 36 F HN -0.753 7.615 8.300 0.112 0.000 0.479 37 R N -0.709 119.877 120.500 0.143 0.000 2.083 37 R HA -0.518 3.880 4.340 0.097 0.000 0.237 37 R C 2.004 178.229 176.300 -0.126 0.000 1.137 37 R CA 3.610 59.734 56.100 0.040 0.000 0.951 37 R CB -0.071 30.257 30.300 0.047 0.000 0.851 37 R HN 0.018 8.393 8.270 0.175 0.000 0.434 38 A N -1.348 121.357 122.820 -0.191 0.000 1.968 38 A HA -0.115 4.060 4.320 -0.242 0.000 0.217 38 A C 2.300 179.629 177.584 -0.426 0.000 1.169 38 A CA 2.716 54.582 52.037 -0.285 0.000 0.638 38 A CB -0.373 18.442 19.000 -0.307 0.000 0.812 38 A HN -0.247 7.801 8.150 -0.170 0.000 0.446 39 L N -2.818 118.090 121.223 -0.525 0.000 2.201 39 L HA -0.196 3.655 4.340 -0.815 0.000 0.212 39 L C 2.444 178.884 176.870 -0.718 0.000 1.105 39 L CA 2.351 56.699 54.840 -0.821 0.000 0.775 39 L CB -0.481 40.840 42.059 -1.230 0.000 0.913 39 L HN -0.244 7.709 8.230 -0.461 0.000 0.440 40 S N -1.233 114.203 115.700 -0.439 0.000 2.414 40 S HA -0.077 4.338 4.470 -0.092 0.000 0.227 40 S C 1.822 176.294 174.600 -0.214 0.000 1.022 40 S CA 3.070 61.151 58.200 -0.199 0.000 0.958 40 S CB -0.177 62.964 63.200 -0.097 0.000 0.797 40 S HN -0.307 7.634 8.310 -0.401 0.129 0.493 41 T N -3.261 111.159 114.554 -0.224 0.000 2.942 41 T HA -0.122 4.136 4.350 -0.154 0.000 0.265 41 T C 1.732 176.306 174.700 -0.211 0.000 1.062 41 T CA 1.735 63.726 62.100 -0.182 0.000 1.139 41 T CB 0.516 69.297 68.868 -0.145 0.000 0.883 41 T HN -0.522 7.575 8.240 -0.237 0.000 0.468 42 G N 2.197 110.815 108.800 -0.304 0.000 2.141 42 G HA2 -0.378 3.481 3.960 -0.431 0.000 0.242 42 G HA3 -0.378 3.424 3.960 -0.264 0.000 0.242 42 G C 0.687 175.394 174.900 -0.322 0.000 0.982 42 G CA 0.136 45.036 45.100 -0.335 0.000 0.662 42 G HN -0.300 7.775 8.290 -0.359 0.000 0.527 43 E N 0.264 120.286 120.200 -0.296 0.000 2.333 43 E HA -0.226 4.010 4.350 -0.189 0.000 0.198 43 E C 0.697 177.126 176.600 -0.285 0.000 1.007 43 E CA 2.119 58.375 56.400 -0.239 0.000 0.845 43 E CB -0.418 29.169 29.700 -0.189 0.000 0.766 43 E HN -0.218 7.934 8.360 -0.292 0.034 0.507 44 K N -3.007 117.119 120.400 -0.455 0.000 2.404 44 K HA 0.082 4.209 4.320 -0.322 0.000 0.194 44 K C 0.316 176.631 176.600 -0.474 0.000 1.023 44 K CA -0.671 55.313 56.287 -0.504 0.000 1.094 44 K CB -0.095 31.955 32.500 -0.750 0.000 0.841 44 K HN -0.276 7.603 8.250 -0.564 0.033 0.523 45 G N -0.361 108.191 108.800 -0.413 0.000 2.179 45 G HA2 -0.361 3.519 3.960 -0.133 0.000 0.220 45 G HA3 -0.361 3.566 3.960 -0.056 0.000 0.220 45 G C -1.383 173.481 174.900 -0.060 0.000 0.990 45 G CA 0.161 45.162 45.100 -0.164 0.000 0.646 45 G HN -0.050 7.823 8.290 -0.438 0.154 0.517 46 F N -4.560 115.264 119.950 -0.210 0.000 2.711 46 F HA 0.507 4.886 4.527 -0.248 0.000 0.313 46 F C -1.764 173.687 175.800 -0.582 0.000 1.141 46 F CA -2.537 55.283 58.000 -0.301 0.000 0.941 46 F CB 1.638 40.533 39.000 -0.175 0.000 1.349 46 F HN -0.698 7.006 8.300 -0.909 0.050 0.464 47 G N -1.434 106.937 108.800 -0.716 0.000 2.368 47 G HA2 -0.144 2.855 3.960 -1.603 0.000 0.269 47 G HA3 -0.144 3.455 3.960 -0.866 -0.159 0.269 47 G C -1.415 172.991 174.900 -0.823 0.000 1.291 47 G CA 0.230 44.661 45.100 -1.115 0.000 0.903 47 G HN -0.478 7.433 8.290 -0.631 0.000 0.483 48 Y N -1.615 118.397 120.300 -0.481 0.000 2.516 48 Y HA -0.205 4.224 4.550 -0.201 0.000 0.291 48 Y C 0.974 176.730 175.900 -0.240 0.000 1.131 48 Y CA -0.187 57.729 58.100 -0.307 0.000 1.281 48 Y CB 0.660 38.898 38.460 -0.370 0.000 1.013 48 Y HN -0.205 7.709 8.280 -0.610 0.000 0.554 49 K N 0.308 120.660 120.400 -0.080 0.000 2.472 49 K HA -0.448 3.830 4.320 -0.071 0.000 0.280 49 K C 1.115 177.713 176.600 -0.003 0.000 1.028 49 K CA 2.040 58.292 56.287 -0.059 0.000 1.045 49 K CB -0.255 32.206 32.500 -0.064 0.000 0.902 49 K HN -0.480 7.686 8.250 -0.140 0.000 0.478 50 G N 6.046 114.850 108.800 0.006 0.000 2.176 50 G HA2 -0.326 3.646 3.960 0.020 0.000 0.253 50 G HA3 -0.326 3.659 3.960 0.042 0.000 0.253 50 G C -0.815 174.125 174.900 0.067 0.000 0.979 50 G CA 0.069 45.189 45.100 0.033 0.000 0.641 50 G HN 0.752 9.035 8.290 -0.010 0.000 0.530 51 S N -1.285 114.470 115.700 0.092 0.000 2.681 51 S HA 0.278 4.928 4.470 0.299 0.000 0.270 51 S C -0.846 173.780 174.600 0.044 0.000 1.209 51 S CA -1.393 56.910 58.200 0.171 0.000 0.988 51 S CB 2.723 66.048 63.200 0.208 0.000 1.006 51 S HN -0.529 7.757 8.310 0.052 0.055 0.558 52 C N -2.696 116.644 119.300 0.067 0.000 2.771 52 C HA 0.849 5.466 4.460 0.059 -0.122 0.333 52 C C -1.189 173.747 174.990 -0.091 0.000 1.267 52 C CA -3.430 55.613 59.018 0.041 0.000 1.721 52 C CB 3.830 31.633 27.740 0.104 0.000 2.222 52 C HN 0.163 8.487 8.230 0.157 0.000 0.485 53 F N -0.163 119.829 119.950 0.070 0.000 2.350 53 F HA 0.256 4.911 4.527 -0.023 -0.142 0.365 53 F C 0.523 176.334 175.800 0.019 0.000 1.122 53 F CA -0.468 57.540 58.000 0.014 0.000 1.139 53 F CB 0.129 39.139 39.000 0.017 0.000 1.220 53 F HN -0.067 8.471 8.300 0.398 0.000 0.499 54 H N 1.168 120.292 119.070 0.090 0.000 2.563 54 H HA 0.073 4.674 4.556 0.075 0.000 0.264 54 H C -0.867 174.502 175.328 0.070 0.000 0.957 54 H CA 0.250 56.339 56.048 0.067 0.000 1.173 54 H CB 1.266 31.046 29.762 0.030 0.000 1.420 54 H HN -0.177 8.040 8.280 -0.104 0.000 0.551 55 R N -1.262 119.078 120.500 -0.267 0.000 2.522 55 R HA 0.463 4.984 4.340 -0.047 -0.209 0.283 55 R C -2.870 173.363 176.300 -0.111 0.000 1.074 55 R CA -0.641 55.365 56.100 -0.157 0.000 0.925 55 R CB 3.296 33.468 30.300 -0.215 0.000 1.205 55 R HN -1.001 7.045 8.270 -0.373 0.000 0.436 56 I N 5.924 126.466 120.570 -0.047 0.000 2.468 56 I HA 0.450 4.717 4.170 -0.084 -0.148 0.285 56 I C -1.195 174.896 176.117 -0.044 0.000 1.039 56 I CA -0.840 60.434 61.300 -0.045 0.000 1.074 56 I CB 3.071 41.081 38.000 0.016 0.000 1.228 56 I HN 0.373 8.470 8.210 -0.019 0.102 0.436 57 I N 7.874 128.392 120.570 -0.086 0.000 2.382 57 I HA 0.576 4.749 4.170 0.005 0.000 0.285 57 I C -2.424 173.715 176.117 0.036 0.000 1.007 57 I CA -3.423 57.866 61.300 -0.018 0.000 1.142 57 I CB 2.207 40.205 38.000 -0.003 0.000 1.289 57 I HN 0.588 8.708 8.210 -0.150 0.000 0.453 58 P HA -0.258 4.317 4.420 0.033 -0.136 0.265 58 P C 0.241 177.595 177.300 0.090 0.000 1.193 58 P CA 0.255 63.381 63.100 0.044 0.000 0.765 58 P CB -0.109 31.602 31.700 0.019 0.000 0.823 59 G N 4.552 113.416 108.800 0.105 0.000 2.176 59 G HA2 -0.309 3.723 3.960 0.120 0.000 0.253 59 G HA3 -0.309 3.720 3.960 0.114 0.000 0.253 59 G C -1.629 173.439 174.900 0.280 0.000 0.979 59 G CA 0.594 45.780 45.100 0.143 0.000 0.641 59 G HN 0.775 9.505 8.290 0.085 -0.389 0.530 60 F N -0.372 119.616 119.950 0.063 0.000 1.881 60 F HA 0.433 5.086 4.527 0.210 0.000 0.233 60 F C -2.519 173.266 175.800 -0.024 0.000 1.186 60 F CA -0.557 57.498 58.000 0.091 0.000 1.298 60 F CB 2.948 41.987 39.000 0.065 0.000 1.756 60 F HN -0.413 7.991 8.300 0.260 0.052 0.431 61 M N -6.562 112.939 119.600 -0.165 0.000 2.833 61 M HA 0.595 5.152 4.480 -0.108 -0.141 0.270 61 M C -2.612 173.553 176.300 -0.225 0.000 1.209 61 M CA -0.953 54.163 55.300 -0.307 0.000 0.826 61 M CB 2.746 34.865 32.600 -0.802 0.000 1.657 61 M HN -0.385 7.800 8.290 -0.175 0.000 0.492 62 C N -0.119 119.134 119.300 -0.079 0.000 2.345 62 C HA 0.438 4.876 4.460 -0.037 0.000 0.323 62 C C -1.544 173.546 174.990 0.167 0.000 1.276 62 C CA -0.951 58.075 59.018 0.013 0.000 1.543 62 C CB 2.678 30.397 27.740 -0.035 0.000 2.211 62 C HN 0.414 8.640 8.230 -0.006 0.000 0.493 63 Q N 6.126 125.985 119.800 0.098 0.000 2.322 63 Q HA 0.926 5.510 4.340 0.083 -0.194 0.265 63 Q C -1.333 174.514 176.000 -0.256 0.000 0.985 63 Q CA -1.882 53.907 55.803 -0.022 0.000 0.849 63 Q CB 3.546 32.218 28.738 -0.108 0.000 1.274 63 Q HN 0.468 8.754 8.270 0.026 0.000 0.449 64 G N 1.446 109.819 108.800 -0.711 0.000 2.975 64 G HA2 0.708 4.349 3.960 -0.532 0.000 0.291 64 G HA3 0.708 3.815 3.960 -1.422 0.000 0.291 64 G C -2.065 172.319 174.900 -0.861 0.000 1.334 64 G CA -1.030 43.502 45.100 -0.947 0.000 0.843 64 G HN -0.011 7.683 8.290 -0.994 0.000 0.548 65 G N -2.907 105.628 108.800 -0.442 0.000 2.184 65 G HA2 -0.385 3.748 3.960 0.287 0.000 0.206 65 G HA3 -0.385 3.814 3.960 0.152 -0.147 0.206 65 G C -1.438 173.598 174.900 0.227 0.000 0.995 65 G CA 0.077 45.240 45.100 0.105 0.000 0.651 65 G HN 0.159 8.212 8.290 -0.395 0.000 0.511 66 D N 1.944 122.346 120.400 0.003 0.000 2.483 66 D HA 0.033 4.518 4.640 -0.258 0.000 0.220 66 D C -0.576 175.554 176.300 -0.283 0.000 1.173 66 D CA -1.686 52.194 54.000 -0.200 0.000 0.964 66 D CB -1.759 38.845 40.800 -0.326 0.000 1.046 66 D HN -0.232 8.128 8.370 -0.016 0.000 0.517 67 F N -0.676 119.170 119.950 -0.174 0.000 2.797 67 F HA 0.357 4.699 4.527 -0.309 0.000 0.302 67 F C -0.368 175.169 175.800 -0.439 0.000 1.130 67 F CA -0.880 56.971 58.000 -0.248 0.000 1.387 67 F CB -0.523 38.478 39.000 0.001 0.000 1.107 67 F HN -0.471 7.557 8.300 -0.453 0.000 0.577 68 T N -4.249 109.869 114.554 -0.727 0.000 3.038 68 T HA 0.079 4.244 4.350 -0.309 0.000 0.244 68 T C 1.021 175.478 174.700 -0.406 0.000 1.016 68 T CA 0.595 62.400 62.100 -0.492 0.000 1.098 68 T CB 1.559 70.136 68.868 -0.485 0.000 0.954 68 T HN -0.357 7.570 8.240 -0.783 -0.158 0.469 69 R N -1.929 118.295 120.500 -0.460 0.000 2.517 69 R HA 0.199 4.471 4.340 -0.112 0.000 0.265 69 R C -1.224 174.993 176.300 -0.137 0.000 0.921 69 R CA -0.317 55.646 56.100 -0.227 0.000 1.054 69 R CB 2.183 32.372 30.300 -0.185 0.000 1.340 69 R HN -0.551 7.741 8.270 -0.531 -0.340 0.551 70 H N -3.387 115.590 119.070 -0.155 0.000 2.958 70 H HA -0.302 4.333 4.556 -0.131 -0.157 0.274 70 H C -1.477 173.726 175.328 -0.208 0.000 1.184 70 H CA 1.581 57.546 56.048 -0.138 0.000 1.143 70 H CB -2.055 27.672 29.762 -0.058 0.000 1.297 70 H HN -0.300 7.892 8.280 -0.561 -0.249 0.356 71 N N -5.033 113.496 118.700 -0.285 0.000 2.036 71 N HA 0.014 4.607 4.740 -0.244 0.000 0.228 71 N C -0.326 174.869 175.510 -0.524 0.000 1.368 71 N CA -0.690 52.176 53.050 -0.307 0.000 0.846 71 N CB 1.989 40.414 38.487 -0.104 0.000 1.145 71 N HN -0.579 7.828 8.380 -0.333 -0.227 0.502 72 G N -0.972 107.378 108.800 -0.750 0.000 2.179 72 G HA2 -0.226 3.603 3.960 -0.487 0.000 0.220 72 G HA3 -0.226 3.571 3.960 -0.272 0.000 0.220 72 G C 0.431 175.223 174.900 -0.179 0.000 0.990 72 G CA 0.526 45.350 45.100 -0.459 0.000 0.646 72 G HN -0.027 8.130 8.290 -0.705 -0.290 0.517 73 T N -2.289 112.156 114.554 -0.183 0.000 3.086 73 T HA 0.113 4.412 4.350 -0.085 0.000 0.250 73 T C 0.257 174.870 174.700 -0.145 0.000 1.074 73 T CA -0.840 61.188 62.100 -0.120 0.000 0.988 73 T CB 0.902 69.714 68.868 -0.093 0.000 0.988 73 T HN -0.285 8.110 8.240 -0.215 -0.284 0.530 74 G N 0.683 109.358 108.800 -0.208 0.000 3.135 74 G HA2 0.382 4.210 3.960 -0.220 0.000 0.159 74 G HA3 0.382 4.263 3.960 -0.309 -0.106 0.159 74 G C -1.064 173.664 174.900 -0.286 0.000 1.244 74 G CA -1.475 43.471 45.100 -0.257 0.000 0.965 74 G HN -0.676 7.650 8.290 -0.240 -0.180 0.599 75 G N -0.383 108.142 108.800 -0.458 0.000 2.692 75 G HA2 -0.238 3.183 3.960 -0.899 0.000 0.686 75 G HA3 -0.238 3.541 3.960 -0.301 0.000 0.686 75 G C -2.189 172.482 174.900 -0.381 0.000 1.243 75 G CA -0.520 44.269 45.100 -0.519 0.000 0.782 75 G HN -0.260 7.717 8.290 -0.562 -0.024 0.625 76 K N -0.653 119.554 120.400 -0.322 0.000 2.551 76 K HA 0.343 4.641 4.320 -0.037 0.000 0.269 76 K C -1.910 174.788 176.600 0.163 0.000 0.949 76 K CA -1.523 54.721 56.287 -0.072 0.000 0.849 76 K CB 2.912 35.312 32.500 -0.166 0.000 1.411 76 K HN -0.486 7.522 8.250 -0.403 0.000 0.432 77 S N -0.629 115.180 115.700 0.181 0.000 2.681 77 S HA 0.180 4.856 4.470 0.201 -0.086 0.270 77 S C 2.038 176.680 174.600 0.070 0.000 1.209 77 S CA -1.049 57.260 58.200 0.182 0.000 0.988 77 S CB 2.216 65.615 63.200 0.331 0.000 1.006 77 S HN -0.089 8.319 8.310 0.164 0.000 0.558 78 I N -5.300 115.131 120.570 -0.231 0.000 3.444 78 I HA -0.071 4.152 4.170 0.090 0.000 0.287 78 I C -0.363 175.553 176.117 -0.335 0.000 1.302 78 I CA 1.593 62.728 61.300 -0.276 0.000 1.368 78 I CB -0.133 37.550 38.000 -0.530 0.000 1.048 78 I HN 0.072 8.315 8.210 -0.430 -0.291 0.487 79 Y N -1.518 118.780 120.300 -0.003 0.000 2.457 79 Y HA 0.039 4.564 4.550 -0.041 0.000 0.263 79 Y C 0.876 176.788 175.900 0.021 0.000 1.164 79 Y CA -1.662 56.419 58.100 -0.032 0.000 1.274 79 Y CB 0.229 38.620 38.460 -0.113 0.000 1.097 79 Y HN -0.575 7.499 8.280 -0.229 0.069 0.523 80 G N -1.798 107.080 108.800 0.130 0.000 2.162 80 G HA2 -0.416 3.571 3.960 0.045 0.000 0.260 80 G HA3 -0.416 3.589 3.960 0.075 0.000 0.260 80 G C -1.012 173.937 174.900 0.081 0.000 0.976 80 G CA 0.086 45.234 45.100 0.080 0.000 0.655 80 G HN -0.363 7.942 8.290 0.102 0.046 0.533 81 E N -3.961 116.319 120.200 0.134 0.000 2.388 81 E HA 0.136 4.535 4.350 0.081 0.000 0.281 81 E C -2.078 174.643 176.600 0.202 0.000 1.046 81 E CA -1.977 54.498 56.400 0.124 0.000 0.825 81 E CB 1.868 31.631 29.700 0.105 0.000 1.243 81 E HN -0.555 7.862 8.360 0.186 0.055 0.438 82 K N 1.165 121.649 120.400 0.140 0.000 2.518 82 K HA 0.037 4.654 4.320 0.181 -0.189 0.276 82 K C -0.247 176.481 176.600 0.212 0.000 0.974 82 K CA 1.589 57.960 56.287 0.140 0.000 0.986 82 K CB 0.406 32.925 32.500 0.032 0.000 0.901 82 K HN 0.168 8.471 8.250 0.087 0.000 0.497 83 F N -0.023 119.962 119.950 0.058 0.000 2.598 83 F HA 0.408 4.939 4.527 0.007 0.000 0.327 83 F C -1.905 173.894 175.800 -0.002 0.000 1.057 83 F CA -2.759 55.257 58.000 0.025 0.000 0.957 83 F CB 2.786 41.808 39.000 0.037 0.000 1.278 83 F HN 0.338 8.627 8.300 -0.019 0.000 0.484 84 E N -1.898 118.363 120.200 0.103 0.000 2.392 84 E HA -0.285 4.149 4.350 -0.048 -0.112 0.259 84 E C -0.854 175.692 176.600 -0.090 0.000 1.108 84 E CA -0.494 55.898 56.400 -0.013 0.000 0.916 84 E CB 0.565 30.277 29.700 0.020 0.000 0.989 84 E HN -0.071 8.415 8.360 0.210 0.000 0.432 85 D N 2.048 122.377 120.400 -0.118 0.000 2.382 85 D HA -0.046 4.470 4.640 -0.207 0.000 0.259 85 D C -0.122 176.044 176.300 -0.222 0.000 1.224 85 D CA 1.163 55.047 54.000 -0.194 0.000 0.894 85 D CB 0.009 40.709 40.800 -0.166 0.000 1.127 85 D HN -0.168 8.430 8.370 -0.085 -0.280 0.487 86 E N 5.712 125.807 120.200 -0.176 0.000 2.046 86 E HA -0.272 4.037 4.350 -0.069 0.000 0.190 86 E C -1.130 175.344 176.600 -0.211 0.000 0.982 86 E CA 2.474 58.805 56.400 -0.114 0.000 0.800 86 E CB 0.820 30.514 29.700 -0.011 0.000 0.756 86 E HN 0.577 8.850 8.360 -0.145 0.000 0.449 87 N N -7.530 110.957 118.700 -0.355 0.000 3.227 87 N HA -0.057 4.395 4.740 -0.480 0.000 0.241 87 N C -2.152 172.985 175.510 -0.622 0.000 1.480 87 N CA -0.542 52.256 53.050 -0.419 0.000 0.886 87 N CB 0.817 39.219 38.487 -0.141 0.000 1.406 87 N HN -0.719 7.443 8.380 -0.362 0.000 0.514 88 F N -4.079 115.901 119.950 0.050 0.000 2.881 88 F HA 0.419 4.985 4.527 0.065 0.000 0.343 88 F C 0.326 176.146 175.800 0.032 0.000 1.233 88 F CA -2.222 55.810 58.000 0.054 0.000 1.262 88 F CB -0.980 38.057 39.000 0.062 0.000 0.980 88 F HN 0.245 8.519 8.300 -0.042 0.000 0.506 89 I N 1.020 121.654 120.570 0.106 0.000 2.179 89 I HA -0.372 3.838 4.170 0.068 0.000 0.242 89 I C 0.135 176.276 176.117 0.039 0.000 1.088 89 I CA 4.261 65.597 61.300 0.059 0.000 1.357 89 I CB 0.159 38.168 38.000 0.014 0.000 1.051 89 I HN -0.606 7.912 8.210 0.052 -0.277 0.409 90 L N -2.296 118.945 121.223 0.030 0.000 2.357 90 L HA 0.059 4.369 4.340 -0.050 0.000 0.273 90 L C -1.036 175.820 176.870 -0.023 0.000 1.080 90 L CA -0.480 54.345 54.840 -0.025 0.000 0.803 90 L CB 0.478 42.507 42.059 -0.050 0.000 1.174 90 L HN -0.194 8.065 8.230 0.048 0.000 0.443 91 K N -0.834 119.534 120.400 -0.053 0.000 2.280 91 K HA 0.238 4.542 4.320 -0.026 0.000 0.234 91 K C -0.352 176.164 176.600 -0.140 0.000 1.028 91 K CA -2.597 53.661 56.287 -0.048 0.000 0.882 91 K CB 2.144 34.657 32.500 0.022 0.000 1.194 91 K HN -0.008 8.208 8.250 -0.056 0.000 0.458 92 H N 1.568 120.634 119.070 -0.007 0.000 3.014 92 H HA 0.114 4.660 4.556 -0.016 0.000 0.266 92 H C 0.203 175.491 175.328 -0.067 0.000 1.455 92 H CA 0.264 56.284 56.048 -0.046 0.000 1.402 92 H CB -1.502 28.187 29.762 -0.122 0.000 1.626 92 H HN 0.171 8.883 8.280 0.184 -0.322 0.520 93 T N -1.508 113.061 114.554 0.026 0.000 3.060 93 T HA 0.028 4.384 4.350 0.010 0.000 0.249 93 T C -0.585 174.120 174.700 0.010 0.000 1.079 93 T CA -0.500 61.606 62.100 0.010 0.000 1.013 93 T CB 0.947 69.814 68.868 -0.001 0.000 0.975 93 T HN -0.449 7.796 8.240 0.009 0.000 0.518 94 G N 0.003 108.813 108.800 0.016 0.000 2.315 94 G HA2 0.045 4.011 3.960 0.010 0.000 0.294 94 G HA3 0.045 4.016 3.960 0.018 0.000 0.294 94 G C -3.337 171.580 174.900 0.028 0.000 1.300 94 G CA -0.740 44.370 45.100 0.017 0.000 0.843 94 G HN -0.659 7.646 8.290 0.025 0.000 0.527 95 P HA -0.364 4.215 4.420 0.049 -0.129 0.268 95 P C -0.094 177.230 177.300 0.040 0.000 1.205 95 P CA 0.088 63.212 63.100 0.040 0.000 0.771 95 P CB -0.045 31.675 31.700 0.033 0.000 0.858 96 G N 2.814 111.645 108.800 0.051 0.000 2.194 96 G HA2 -0.350 3.650 3.960 0.067 0.000 0.236 96 G HA3 -0.350 3.633 3.960 0.039 0.000 0.236 96 G C -0.124 174.801 174.900 0.042 0.000 0.987 96 G CA -0.159 44.972 45.100 0.052 0.000 0.635 96 G HN 0.719 9.046 8.290 0.062 0.000 0.520 97 I N 2.281 122.873 120.570 0.036 0.000 2.618 97 I HA -0.098 4.055 4.170 -0.029 0.000 0.284 97 I C -1.331 174.751 176.117 -0.058 0.000 1.146 97 I CA 0.137 61.434 61.300 -0.006 0.000 1.425 97 I CB -0.955 37.061 38.000 0.028 0.000 1.383 97 I HN -0.734 7.446 8.210 0.049 0.060 0.562 98 L N 8.591 129.645 121.223 -0.282 0.000 2.272 98 L HA 0.704 5.069 4.340 -0.270 -0.187 0.289 98 L C -1.514 174.984 176.870 -0.619 0.000 1.032 98 L CA -1.220 53.296 54.840 -0.539 0.000 0.810 98 L CB 2.466 43.868 42.059 -1.095 0.000 1.205 98 L HN 0.199 8.113 8.230 -0.352 0.105 0.422 99 T N 6.568 121.036 114.554 -0.144 0.000 2.903 99 T HA 0.487 5.064 4.350 0.146 -0.140 0.299 99 T C -1.588 173.363 174.700 0.419 0.000 1.093 99 T CA -2.043 60.168 62.100 0.184 0.000 1.002 99 T CB 2.206 71.308 68.868 0.390 0.000 1.127 99 T HN 0.411 8.676 8.240 0.041 0.000 0.488 100 M N 4.342 124.245 119.600 0.506 0.000 2.217 100 M HA 0.012 4.730 4.480 0.396 0.000 0.354 100 M C -0.838 175.510 176.300 0.080 0.000 1.225 100 M CA -2.137 53.356 55.300 0.321 0.000 1.137 100 M CB -0.248 32.464 32.600 0.188 0.000 1.576 100 M HN -0.118 8.487 8.290 0.525 0.000 0.461 101 A N 2.844 125.545 122.820 -0.198 0.000 2.322 101 A HA 0.125 4.165 4.320 -0.467 0.000 0.269 101 A C -2.009 175.542 177.584 -0.056 0.000 1.094 101 A CA -0.544 51.272 52.037 -0.369 0.000 0.807 101 A CB 1.044 19.732 19.000 -0.520 0.000 1.047 101 A HN 0.272 8.243 8.150 -0.117 0.109 0.487 102 N N -2.204 116.506 118.700 0.017 0.000 2.934 102 N HA 0.012 4.731 4.740 -0.034 0.000 0.253 102 N C -1.534 173.991 175.510 0.025 0.000 1.466 102 N CA -0.439 52.597 53.050 -0.024 0.000 0.858 102 N CB 1.795 40.219 38.487 -0.104 0.000 1.459 102 N HN -0.175 8.273 8.380 0.113 0.000 0.532 103 A N -1.409 121.412 122.820 0.001 0.000 2.827 103 A HA 0.359 4.710 4.320 0.052 0.000 0.300 103 A C -0.789 176.801 177.584 0.010 0.000 1.237 103 A CA -0.447 51.604 52.037 0.023 0.000 0.964 103 A CB -0.044 18.964 19.000 0.015 0.000 1.143 103 A HN 0.192 8.329 8.150 -0.022 0.000 0.554 104 G N -0.716 108.077 108.800 -0.010 0.000 2.408 104 G HA2 -0.178 3.775 3.960 -0.013 0.000 0.682 104 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.682 104 G C -3.312 171.568 174.900 -0.032 0.000 1.303 104 G CA -0.560 44.531 45.100 -0.015 0.000 0.966 104 G HN -0.416 8.106 8.290 -0.027 -0.248 0.560 105 P HA -0.229 4.350 4.420 0.020 -0.147 0.265 105 P C -0.591 176.702 177.300 -0.011 0.000 1.187 105 P CA -0.143 62.962 63.100 0.008 0.000 0.766 105 P CB -0.243 31.478 31.700 0.034 0.000 0.820 106 N N -1.172 117.512 118.700 -0.027 0.000 2.740 106 N HA -0.453 4.235 4.740 -0.087 0.000 0.248 106 N C -1.280 174.185 175.510 -0.075 0.000 1.062 106 N CA 1.770 54.786 53.050 -0.055 0.000 0.704 106 N CB -1.714 36.763 38.487 -0.017 0.000 0.968 106 N HN 0.321 8.959 8.380 -0.017 -0.268 0.547 107 T N -7.772 106.718 114.554 -0.106 0.000 3.380 107 T HA 0.094 4.401 4.350 -0.072 0.000 0.289 107 T C -0.280 174.328 174.700 -0.154 0.000 1.012 107 T CA -1.688 60.356 62.100 -0.094 0.000 0.944 107 T CB 1.398 70.236 68.868 -0.051 0.000 1.172 107 T HN -0.595 7.576 8.240 -0.116 0.000 0.502 108 N N 2.597 121.102 118.700 -0.325 0.000 2.483 108 N HA -0.016 4.551 4.740 -0.287 0.000 0.264 108 N C -0.253 175.095 175.510 -0.270 0.000 1.197 108 N CA 1.546 54.313 53.050 -0.470 0.000 0.927 108 N CB 1.087 38.895 38.487 -1.132 0.000 1.065 108 N HN -0.771 7.373 8.380 -0.392 0.000 0.461 109 G N 1.924 110.701 108.800 -0.039 0.000 2.667 109 G HA2 0.255 4.338 3.960 0.205 0.000 0.209 109 G HA3 0.255 4.262 3.960 0.078 0.000 0.209 109 G C -1.191 173.869 174.900 0.266 0.000 1.963 109 G CA 0.139 45.320 45.100 0.135 0.000 0.728 109 G HN 0.307 8.576 8.290 -0.035 0.000 0.807 110 S N -1.609 114.236 115.700 0.242 0.000 2.733 110 S HA 0.045 4.794 4.470 0.465 0.000 0.247 110 S C -0.114 174.795 174.600 0.515 0.000 1.043 110 S CA -0.329 58.127 58.200 0.426 0.000 1.066 110 S CB 1.338 64.844 63.200 0.510 0.000 1.045 110 S HN 0.101 8.507 8.310 0.159 0.000 0.586 111 Q N 1.127 121.096 119.800 0.282 0.000 2.299 111 Q HA 0.485 5.076 4.340 0.144 -0.164 0.246 111 Q C -0.502 175.630 176.000 0.221 0.000 0.935 111 Q CA -0.073 55.832 55.803 0.171 0.000 0.887 111 Q CB 2.110 30.873 28.738 0.043 0.000 1.223 111 Q HN -0.513 7.868 8.270 0.184 0.000 0.439 112 F N -2.636 117.383 119.950 0.114 0.000 2.662 112 F HA 0.575 5.291 4.527 0.020 -0.178 0.312 112 F C -2.522 173.356 175.800 0.130 0.000 1.113 112 F CA -2.123 55.948 58.000 0.119 0.000 0.951 112 F CB 3.110 42.334 39.000 0.373 0.000 1.344 112 F HN 0.071 8.084 8.300 -0.479 0.000 0.462 113 F N -2.223 117.921 119.950 0.322 0.000 2.469 113 F HA 0.635 5.380 4.527 0.065 -0.179 0.332 113 F C -0.248 175.713 175.800 0.268 0.000 1.103 113 F CA -3.376 54.721 58.000 0.163 0.000 0.979 113 F CB 2.613 41.630 39.000 0.029 0.000 1.137 113 F HN 0.354 8.841 8.300 0.312 0.000 0.463 114 I N 2.195 123.045 120.570 0.467 0.000 2.297 114 I HA 0.216 4.678 4.170 0.244 -0.146 0.291 114 I C -0.248 175.979 176.117 0.182 0.000 1.033 114 I CA -0.580 60.902 61.300 0.303 0.000 1.253 114 I CB 0.604 38.807 38.000 0.338 0.000 1.396 114 I HN 0.534 9.026 8.210 0.470 0.000 0.476 115 C N 8.280 127.673 119.300 0.154 0.000 2.593 115 C HA 0.121 4.790 4.460 0.098 -0.151 0.409 115 C C 1.109 176.153 174.990 0.091 0.000 1.304 115 C CA 0.254 59.342 59.018 0.117 0.000 2.007 115 C CB 0.567 28.383 27.740 0.126 0.000 2.614 115 C HN 0.641 8.963 8.230 0.153 0.000 0.585 116 T N 0.602 115.210 114.554 0.090 0.000 3.092 116 T HA 0.075 4.460 4.350 0.059 0.000 0.258 116 T C -0.756 173.992 174.700 0.079 0.000 1.031 116 T CA -0.792 61.351 62.100 0.072 0.000 0.925 116 T CB 0.251 69.153 68.868 0.057 0.000 1.036 116 T HN 0.214 8.519 8.240 0.108 0.000 0.544 117 A N -0.102 122.773 122.820 0.090 0.000 2.568 117 A HA 0.156 4.513 4.320 0.062 0.000 0.291 117 A C -2.496 175.099 177.584 0.017 0.000 1.159 117 A CA -0.866 51.216 52.037 0.075 0.000 0.679 117 A CB 2.246 21.327 19.000 0.135 0.000 1.285 117 A HN -0.702 7.449 8.150 0.096 0.056 0.428 118 K N -0.034 120.363 120.400 -0.005 0.000 2.363 118 K HA -0.113 4.169 4.320 -0.063 0.000 0.289 118 K C -0.388 176.028 176.600 -0.307 0.000 1.063 118 K CA 0.705 56.946 56.287 -0.077 0.000 0.967 118 K CB -0.183 32.301 32.500 -0.026 0.000 0.987 118 K HN 0.196 8.460 8.250 0.024 0.000 0.473 119 T N 4.471 118.708 114.554 -0.527 0.000 3.368 119 T HA 0.286 3.152 4.350 -2.472 0.000 0.321 119 T C 0.034 173.991 174.700 -1.239 0.000 1.830 119 T CA -2.310 58.921 62.100 -1.448 0.000 1.494 119 T CB -0.176 68.047 68.868 -1.075 0.000 1.045 119 T HN 0.429 8.481 8.240 -0.312 0.000 0.729 120 E N 3.208 122.972 120.200 -0.726 0.000 2.347 120 E HA -0.165 4.070 4.350 -0.192 0.000 0.196 120 E C 0.700 177.189 176.600 -0.185 0.000 1.008 120 E CA 2.312 58.553 56.400 -0.264 0.000 0.852 120 E CB -0.881 28.789 29.700 -0.050 0.000 0.783 120 E HN 0.307 8.302 8.360 -0.609 0.000 0.505 121 W N -3.765 117.467 121.300 -0.113 0.000 2.721 121 W HA -0.102 4.512 4.660 -0.077 0.000 0.245 121 W C -0.088 176.372 176.519 -0.099 0.000 1.276 121 W CA 0.318 57.596 57.345 -0.113 0.000 1.342 121 W CB -1.150 28.213 29.460 -0.163 0.000 1.135 121 W HN -0.347 7.501 8.180 -0.482 0.043 0.654 122 L N -3.155 117.825 121.223 -0.406 0.000 2.529 122 L HA 0.095 4.455 4.340 0.033 0.000 0.223 122 L C 0.056 176.880 176.870 -0.077 0.000 1.113 122 L CA -0.167 54.496 54.840 -0.295 0.000 0.861 122 L CB -0.105 41.429 42.059 -0.875 0.000 1.012 122 L HN -0.627 7.103 8.230 -0.736 0.058 0.461 123 D N -0.138 120.249 120.400 -0.021 0.000 2.488 123 D HA -0.111 4.754 4.640 0.375 0.000 0.238 123 D C 1.039 177.330 176.300 -0.015 0.000 1.138 123 D CA 2.337 56.433 54.000 0.159 0.000 0.873 123 D CB -0.170 40.699 40.800 0.115 0.000 1.183 123 D HN -0.799 7.411 8.370 -0.085 0.109 0.458 124 G N 2.589 111.289 108.800 -0.166 0.000 2.184 124 G HA2 -0.325 2.899 3.960 -1.227 0.000 0.264 124 G HA3 -0.325 3.336 3.960 -0.498 0.000 0.264 124 G C -0.409 173.927 174.900 -0.941 0.000 0.975 124 G CA 1.078 45.733 45.100 -0.742 0.000 0.642 124 G HN 0.516 8.790 8.290 -0.028 0.000 0.536 125 K N -2.403 117.799 120.400 -0.330 0.000 2.474 125 K HA 0.166 4.333 4.320 -0.254 0.000 0.204 125 K C -1.191 175.365 176.600 -0.074 0.000 1.220 125 K CA 0.071 56.259 56.287 -0.165 0.000 0.966 125 K CB 2.751 35.239 32.500 -0.020 0.000 1.049 125 K HN -0.449 7.694 8.250 -0.073 0.062 0.554 126 H N -2.454 116.807 119.070 0.318 0.000 2.600 126 H HA 0.295 5.049 4.556 0.330 0.000 0.357 126 H C -1.211 174.432 175.328 0.525 0.000 1.106 126 H CA -1.317 54.972 56.048 0.401 0.000 1.193 126 H CB 3.551 33.533 29.762 0.366 0.000 1.594 126 H HN -0.823 7.735 8.280 0.463 0.000 0.526 127 V N 4.845 125.038 119.914 0.465 0.000 2.408 127 V HA -0.024 4.304 4.120 0.347 0.000 0.267 127 V C -0.598 175.707 176.094 0.352 0.000 1.047 127 V CA 0.017 62.514 62.300 0.328 0.000 0.937 127 V CB 0.336 32.233 31.823 0.124 0.000 0.999 127 V HN 0.548 8.956 8.190 0.362 0.000 0.472 128 V N 7.328 127.366 119.914 0.206 0.000 2.555 128 V HA -0.163 4.116 4.120 0.042 -0.134 0.286 128 V C -0.141 176.097 176.094 0.240 0.000 1.044 128 V CA 1.119 63.471 62.300 0.085 0.000 1.026 128 V CB 0.367 32.119 31.823 -0.119 0.000 0.981 128 V HN 0.445 8.737 8.190 0.170 0.000 0.480 129 F N 1.238 121.209 119.950 0.036 0.000 2.915 129 F HA 0.443 5.061 4.527 0.151 0.000 0.347 129 F C -2.145 173.471 175.800 -0.306 0.000 1.104 129 F CA -1.557 56.445 58.000 0.003 0.000 1.126 129 F CB 2.118 41.091 39.000 -0.045 0.000 1.145 129 F HN 0.150 8.229 8.300 -0.369 0.000 0.541 130 G N -1.100 107.162 108.800 -0.897 0.000 2.488 130 G HA2 0.431 3.239 3.960 -2.043 0.000 0.301 130 G HA3 0.431 3.717 3.960 -1.152 -0.016 0.301 130 G C -3.210 171.178 174.900 -0.853 0.000 1.339 130 G CA 0.578 44.894 45.100 -1.307 0.000 0.803 130 G HN -0.791 7.060 8.290 -0.731 0.000 0.482 131 K N -2.412 117.618 120.400 -0.617 0.000 2.551 131 K HA 0.738 5.150 4.320 -0.140 -0.176 0.269 131 K C -1.215 175.370 176.600 -0.025 0.000 0.949 131 K CA -1.486 54.697 56.287 -0.173 0.000 0.849 131 K CB 4.407 36.929 32.500 0.037 0.000 1.411 131 K HN 0.203 8.056 8.250 -0.662 0.000 0.432 132 V N 3.147 123.090 119.914 0.048 0.000 2.599 132 V HA -0.297 3.887 4.120 -0.136 -0.146 0.300 132 V C -0.209 175.840 176.094 -0.075 0.000 1.034 132 V CA 2.004 64.274 62.300 -0.050 0.000 1.115 132 V CB 0.065 31.849 31.823 -0.064 0.000 0.934 132 V HN 0.358 8.473 8.190 0.052 0.107 0.485 133 K N 8.008 128.329 120.400 -0.132 0.000 2.161 133 K HA 0.088 4.383 4.320 -0.041 0.000 0.205 133 K C 0.369 176.917 176.600 -0.087 0.000 1.035 133 K CA 0.636 56.876 56.287 -0.079 0.000 0.970 133 K CB 2.023 34.485 32.500 -0.064 0.000 0.866 133 K HN 0.586 8.596 8.250 -0.217 0.110 0.461 134 E N -2.883 117.238 120.200 -0.132 0.000 2.288 134 E HA 0.201 4.503 4.350 -0.080 0.000 0.268 134 E C -1.113 175.403 176.600 -0.141 0.000 0.885 134 E CA -0.883 55.453 56.400 -0.107 0.000 0.767 134 E CB 3.057 32.707 29.700 -0.083 0.000 1.220 134 E HN -0.579 7.672 8.360 -0.181 0.000 0.427 135 G N 2.215 110.958 108.800 -0.094 0.000 2.135 135 G HA2 -0.267 3.659 3.960 -0.056 0.000 0.183 135 G HA3 -0.267 3.631 3.960 -0.103 0.000 0.183 135 G C 0.444 175.303 174.900 -0.069 0.000 1.004 135 G CA 0.581 45.632 45.100 -0.082 0.000 0.677 135 G HN 0.475 8.722 8.290 -0.071 0.000 0.512 136 M N -0.374 119.191 119.600 -0.058 0.000 2.202 136 M HA -0.274 4.184 4.480 -0.036 0.000 0.262 136 M C 0.548 176.835 176.300 -0.023 0.000 1.063 136 M CA 1.649 56.927 55.300 -0.035 0.000 1.097 136 M CB -0.420 32.165 32.600 -0.024 0.000 1.382 136 M HN 0.050 8.305 8.290 -0.058 0.000 0.413 137 N N -2.402 116.285 118.700 -0.022 0.000 2.309 137 N HA -0.260 4.469 4.740 -0.018 0.000 0.182 137 N C 2.484 177.986 175.510 -0.013 0.000 1.018 137 N CA 3.210 56.250 53.050 -0.017 0.000 0.876 137 N CB -0.535 37.943 38.487 -0.015 0.000 0.972 137 N HN 0.303 8.654 8.380 -0.025 0.014 0.434 138 I N 0.592 121.158 120.570 -0.008 0.000 2.252 138 I HA -0.418 3.763 4.170 0.018 0.000 0.245 138 I C 1.372 177.491 176.117 0.002 0.000 1.102 138 I CA 3.794 65.100 61.300 0.009 0.000 1.385 138 I CB -0.105 37.907 38.000 0.020 0.000 1.064 138 I HN -0.611 7.481 8.210 -0.014 0.109 0.414 139 V N 0.999 120.908 119.914 -0.008 0.000 2.343 139 V HA -0.526 3.577 4.120 -0.028 0.000 0.247 139 V C 2.167 178.247 176.094 -0.023 0.000 1.051 139 V CA 4.277 66.569 62.300 -0.014 0.000 1.036 139 V CB -0.353 31.476 31.823 0.009 0.000 0.654 139 V HN -0.738 7.445 8.190 -0.011 0.000 0.451 140 E N -1.003 119.184 120.200 -0.023 0.000 2.110 140 E HA -0.371 3.959 4.350 -0.032 0.000 0.193 140 E C 2.295 178.854 176.600 -0.068 0.000 0.988 140 E CA 2.868 59.246 56.400 -0.036 0.000 0.804 140 E CB -0.287 29.395 29.700 -0.030 0.000 0.745 140 E HN -0.410 7.939 8.360 -0.018 0.000 0.458 141 A N -1.424 121.359 122.820 -0.060 0.000 1.930 141 A HA -0.192 4.032 4.320 -0.160 0.000 0.217 141 A C 2.528 180.026 177.584 -0.143 0.000 1.175 141 A CA 2.644 54.618 52.037 -0.104 0.000 0.627 141 A CB -0.632 18.354 19.000 -0.023 0.000 0.815 141 A HN -0.468 7.568 8.150 -0.036 0.093 0.443 142 M N -1.075 118.521 119.600 -0.006 0.000 2.117 142 M HA -0.397 4.291 4.480 0.346 0.000 0.262 142 M C 2.209 178.525 176.300 0.026 0.000 1.065 142 M CA 3.954 59.315 55.300 0.101 0.000 1.114 142 M CB -0.109 32.477 32.600 -0.023 0.000 1.361 142 M HN -0.276 8.011 8.290 -0.005 0.000 0.408 143 E N -0.786 119.383 120.200 -0.053 0.000 2.209 143 E HA -0.336 3.999 4.350 -0.025 0.000 0.196 143 E C 2.316 178.862 176.600 -0.090 0.000 0.993 143 E CA 2.774 59.144 56.400 -0.050 0.000 0.819 143 E CB -0.326 29.349 29.700 -0.042 0.000 0.745 143 E HN -0.345 7.979 8.360 -0.059 0.000 0.477 144 R N -2.838 117.527 120.500 -0.224 0.000 2.280 144 R HA -0.172 4.052 4.340 -0.194 0.000 0.207 144 R C 1.348 177.440 176.300 -0.346 0.000 1.043 144 R CA 1.848 57.757 56.100 -0.318 0.000 1.006 144 R CB 0.098 30.135 30.300 -0.438 0.000 0.885 144 R HN -0.741 7.228 8.270 -0.269 0.140 0.467 145 F N -3.584 116.362 119.950 -0.008 0.000 2.765 145 F HA 0.148 4.676 4.527 0.003 0.000 0.302 145 F C -0.065 175.735 175.800 0.001 0.000 1.111 145 F CA 0.250 58.250 58.000 -0.001 0.000 1.359 145 F CB -0.133 38.868 39.000 0.002 0.000 1.097 145 F HN -0.536 7.520 8.300 -0.156 0.150 0.577 146 G N -1.486 107.384 108.800 0.117 0.000 2.522 146 G HA2 0.388 4.525 3.960 0.089 0.000 0.304 146 G HA3 0.388 4.501 3.960 0.048 -0.124 0.304 146 G C -1.450 173.479 174.900 0.049 0.000 1.210 146 G CA -0.851 44.294 45.100 0.074 0.000 0.960 146 G HN -0.655 7.517 8.290 0.063 0.156 0.497 147 S N -2.422 113.302 115.700 0.039 0.000 2.757 147 S HA 0.189 4.674 4.470 0.025 0.000 0.285 147 S C -1.298 173.318 174.600 0.026 0.000 1.196 147 S CA -1.225 56.994 58.200 0.031 0.000 0.856 147 S CB 1.795 65.018 63.200 0.037 0.000 1.212 147 S HN -0.350 7.983 8.310 0.037 0.000 0.516 148 R N -0.559 119.955 120.500 0.022 0.000 2.585 148 R HA -0.265 4.087 4.340 0.021 0.000 0.275 148 R C -0.169 176.145 176.300 0.025 0.000 1.018 148 R CA 1.494 57.606 56.100 0.020 0.000 1.072 148 R CB -0.363 29.945 30.300 0.014 0.000 0.953 148 R HN 0.243 8.525 8.270 0.021 0.000 0.419 149 N N -0.774 117.942 118.700 0.027 0.000 2.900 149 N HA -0.426 4.336 4.740 0.036 0.000 0.240 149 N C -0.616 174.911 175.510 0.028 0.000 0.953 149 N CA 1.237 54.306 53.050 0.031 0.000 0.950 149 N CB -0.953 37.552 38.487 0.031 0.000 1.102 149 N HN 0.580 8.977 8.380 0.028 0.000 0.593 150 G N -5.404 103.408 108.800 0.020 0.000 2.176 150 G HA2 -0.525 3.583 3.960 -0.006 0.000 0.232 150 G HA3 -0.525 3.429 3.960 -0.010 0.000 0.232 150 G C -0.772 174.143 174.900 0.025 0.000 0.986 150 G CA -0.277 44.826 45.100 0.005 0.000 0.643 150 G HN -0.071 8.144 8.290 0.023 0.089 0.522 151 K N 1.209 121.632 120.400 0.038 0.000 2.447 151 K HA -0.096 4.256 4.320 0.054 0.000 0.281 151 K C -0.743 175.893 176.600 0.059 0.000 1.031 151 K CA 0.460 56.776 56.287 0.049 0.000 1.019 151 K CB 0.678 33.204 32.500 0.044 0.000 0.918 151 K HN -0.759 7.513 8.250 0.036 0.000 0.476 152 T N 0.057 114.652 114.554 0.068 0.000 2.875 152 T HA 0.521 5.137 4.350 0.106 -0.203 0.284 152 T C 0.732 175.474 174.700 0.069 0.000 0.995 152 T CA -2.195 59.956 62.100 0.085 0.000 1.060 152 T CB 1.668 70.587 68.868 0.086 0.000 0.967 152 T HN -0.210 8.070 8.240 0.067 0.000 0.476 153 S N 2.253 118.009 115.700 0.094 0.000 2.524 153 S HA -0.024 4.480 4.470 0.056 0.000 0.216 153 S C 0.009 174.608 174.600 -0.001 0.000 0.987 153 S CA 0.898 59.142 58.200 0.072 0.000 0.909 153 S CB 0.643 63.923 63.200 0.134 0.000 0.781 153 S HN 0.528 8.927 8.310 0.148 0.000 0.521 154 K N -0.347 120.000 120.400 -0.088 0.000 2.480 154 K HA 0.153 4.396 4.320 -0.128 0.000 0.258 154 K C -2.028 174.483 176.600 -0.148 0.000 0.990 154 K CA -1.182 54.987 56.287 -0.196 0.000 0.857 154 K CB 3.287 35.505 32.500 -0.470 0.000 1.384 154 K HN -0.821 7.387 8.250 -0.071 0.000 0.446 155 K N 2.736 123.066 120.400 -0.115 0.000 2.284 155 K HA 0.075 4.388 4.320 -0.013 0.000 0.287 155 K C -1.270 175.302 176.600 -0.046 0.000 1.081 155 K CA -0.988 55.270 56.287 -0.048 0.000 0.910 155 K CB 0.108 32.588 32.500 -0.033 0.000 1.088 155 K HN -0.073 8.378 8.250 -0.120 -0.273 0.478 156 I N 7.509 128.096 120.570 0.028 0.000 2.312 156 I HA 0.572 4.939 4.170 0.030 -0.179 0.290 156 I C -0.558 175.689 176.117 0.217 0.000 1.008 156 I CA -2.582 58.774 61.300 0.094 0.000 1.226 156 I CB -0.504 37.573 38.000 0.129 0.000 1.371 156 I HN 0.422 8.672 8.210 0.066 0.000 0.468 157 T N 3.157 117.811 114.554 0.166 0.000 2.924 157 T HA 0.732 5.305 4.350 0.153 -0.132 0.291 157 T C -0.527 174.272 174.700 0.164 0.000 1.045 157 T CA -2.870 59.317 62.100 0.145 0.000 1.015 157 T CB 3.338 72.245 68.868 0.064 0.000 1.103 157 T HN 0.648 8.962 8.240 0.124 0.000 0.496 158 I N 2.025 122.639 120.570 0.073 0.000 2.269 158 I HA 0.189 4.549 4.170 0.089 -0.137 0.293 158 I C -0.341 175.787 176.117 0.020 0.000 1.106 158 I CA -0.110 61.190 61.300 0.001 0.000 1.248 158 I CB -0.731 37.088 38.000 -0.301 0.000 1.444 158 I HN 0.502 8.724 8.210 0.020 0.000 0.497 159 A N 9.351 132.219 122.820 0.079 0.000 1.968 159 A HA -0.119 4.233 4.320 0.054 0.000 0.217 159 A C -0.558 177.074 177.584 0.080 0.000 1.169 159 A CA 1.966 54.048 52.037 0.075 0.000 0.638 159 A CB 0.382 19.437 19.000 0.091 0.000 0.812 159 A HN 0.651 8.870 8.150 0.116 0.000 0.446 160 D N -5.258 115.214 120.400 0.120 0.000 2.599 160 D HA 0.198 4.878 4.640 0.066 0.000 0.252 160 D C -2.378 173.979 176.300 0.094 0.000 1.232 160 D CA -0.378 53.699 54.000 0.128 0.000 0.819 160 D CB 3.136 44.073 40.800 0.229 0.000 1.401 160 D HN -0.783 7.678 8.370 0.152 0.000 0.429 161 C N -2.901 116.336 119.300 -0.105 0.000 3.303 161 C HA 0.993 5.060 4.460 -0.908 -0.152 0.340 161 C C -1.906 172.656 174.990 -0.714 0.000 1.274 161 C CA -3.098 55.618 59.018 -0.503 0.000 1.234 161 C CB 4.345 32.033 27.740 -0.088 0.000 1.532 161 C HN 0.312 8.501 8.230 -0.069 0.000 0.483 162 G N -1.521 106.647 108.800 -1.053 0.000 2.325 162 G HA2 0.019 3.943 3.960 -0.251 0.000 0.295 162 G HA3 0.019 3.833 3.960 -0.244 0.000 0.295 162 G C -3.767 171.022 174.900 -0.184 0.000 1.274 162 G CA 0.489 45.326 45.100 -0.437 0.000 0.857 162 G HN -0.393 7.151 8.290 -1.242 0.000 0.499 163 Q N 0.112 119.960 119.800 0.080 0.000 2.312 163 Q HA 0.394 4.943 4.340 0.142 -0.124 0.263 163 Q C -0.666 175.471 176.000 0.228 0.000 0.995 163 Q CA -1.386 54.501 55.803 0.139 0.000 0.853 163 Q CB 2.211 30.988 28.738 0.066 0.000 1.300 163 Q HN 0.075 8.401 8.270 0.093 0.000 0.448 164 L N 4.989 126.343 121.223 0.218 0.000 2.448 164 L HA 0.381 4.813 4.340 0.153 0.000 0.258 164 L C 0.020 176.944 176.870 0.090 0.000 1.104 164 L CA -0.867 54.065 54.840 0.154 0.000 0.800 164 L CB 1.005 43.144 42.059 0.133 0.000 1.241 164 L HN 0.177 8.532 8.230 0.208 0.000 0.472 165 E N 0.000 120.236 120.200 0.060 0.000 2.725 165 E HA 0.000 4.375 4.350 0.042 0.000 0.291 165 E CA 0.000 56.425 56.400 0.042 0.000 0.976 165 E CB 0.000 29.716 29.700 0.027 0.000 0.812 165 E HN 0.000 8.390 8.360 0.051 0.000 0.440