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 1buy_1_A DATA FIRST_RESID 1 DATA SEQUENCE APPRLIcDSR VLERYLLEAK EAEKITTGcA EHcSLNEKIT VPDTKVNFYA DATA SEQUENCE WKRMEVGQQA VEVWQGLALL SEAVLRGQAL LVKSSQPWEP LQLHVDKAVS DATA SEQUENCE GLRSLTTLLR ALGAQKEAIS PPDAASAAPL RTITADTFRK LFRVYSNFLR DATA SEQUENCE GKLKLYTGEA cRTGDR 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 A HA 0.000 4.326 4.320 0.009 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 P HA 0.286 4.712 4.420 0.010 0.000 0.275 2 P C -1.140 176.166 177.300 0.009 0.000 1.270 2 P CA -1.164 61.943 63.100 0.011 0.000 0.791 2 P CB -0.705 31.004 31.700 0.014 0.000 1.089 3 P HA 0.018 4.439 4.420 0.001 0.000 0.271 3 P C -1.187 176.117 177.300 0.007 0.000 1.535 3 P CA -0.602 62.500 63.100 0.004 0.000 0.820 3 P CB -1.683 30.017 31.700 -0.001 0.000 1.606 4 R N -3.821 116.687 120.500 0.013 0.000 3.847 4 R HA -0.483 3.871 4.340 0.023 0.000 0.489 4 R C -0.603 175.714 176.300 0.028 0.000 0.241 4 R CA 0.774 56.886 56.100 0.021 0.000 1.532 4 R CB -0.858 29.453 30.300 0.018 0.000 1.049 4 R HN -0.372 7.742 8.270 0.013 0.164 0.543 5 L N -1.489 119.758 121.223 0.040 0.000 2.563 5 L HA -0.029 4.341 4.340 0.049 0.000 0.150 5 L C 1.494 178.393 176.870 0.047 0.000 1.484 5 L CA 0.733 55.606 54.840 0.054 0.000 3.029 5 L CB 0.057 42.166 42.059 0.084 0.000 2.995 5 L HN 0.112 8.368 8.230 0.043 0.000 0.944 6 I N -4.881 115.728 120.570 0.065 0.000 3.334 6 I HA -0.203 3.979 4.170 0.021 0.000 0.282 6 I C -0.004 176.126 176.117 0.020 0.000 1.313 6 I CA 0.532 61.855 61.300 0.038 0.000 1.396 6 I CB -1.812 36.198 38.000 0.017 0.000 1.054 6 I HN -0.229 8.041 8.210 0.101 0.000 0.495 7 c N -1.576 117.041 118.600 0.029 0.000 2.546 7 c HA -0.047 4.526 4.570 0.005 0.000 0.275 7 c C -0.148 173.932 174.090 -0.017 0.000 1.393 7 c CA -0.661 55.674 56.329 0.010 0.000 1.703 7 c CB -1.450 41.073 42.510 0.021 0.000 1.710 7 c HN -0.235 7.927 8.230 0.043 0.094 0.581 8 D N 2.343 122.729 120.400 -0.025 0.000 2.402 8 D HA 0.047 4.693 4.640 -0.032 -0.025 0.235 8 D C 0.197 176.445 176.300 -0.088 0.000 1.226 8 D CA -0.711 53.265 54.000 -0.041 0.000 0.918 8 D CB -0.240 40.543 40.800 -0.028 0.000 1.043 8 D HN -0.734 7.442 8.370 -0.012 0.186 0.506 9 S N 7.582 123.233 115.700 -0.082 0.000 2.359 9 S HA -0.385 3.996 4.470 -0.148 0.000 0.224 9 S C 1.757 176.269 174.600 -0.146 0.000 1.035 9 S CA 3.207 61.336 58.200 -0.118 0.000 1.018 9 S CB -0.216 62.934 63.200 -0.083 0.000 0.876 9 S HN -0.139 8.137 8.310 -0.057 0.000 0.448 10 R N 0.137 120.577 120.500 -0.099 0.000 2.140 10 R HA -0.360 4.286 4.340 -0.084 -0.356 0.250 10 R C 2.399 178.621 176.300 -0.130 0.000 1.150 10 R CA 2.865 58.912 56.100 -0.089 0.000 0.966 10 R CB -0.709 29.562 30.300 -0.048 0.000 0.869 10 R HN -0.452 7.839 8.270 -0.073 -0.065 0.445 11 V N -1.156 118.663 119.914 -0.158 0.000 2.239 11 V HA -0.323 3.757 4.120 -0.066 0.000 0.242 11 V C 2.088 177.738 176.094 -0.740 0.000 1.038 11 V CA 3.158 65.338 62.300 -0.201 0.000 1.002 11 V CB -0.478 31.298 31.823 -0.078 0.000 0.641 11 V HN -0.624 7.525 8.190 -0.129 -0.037 0.449 12 L N -4.136 116.526 121.223 -0.935 0.000 2.017 12 L HA -0.319 1.853 4.340 -3.614 0.000 0.208 12 L C 1.816 178.180 176.870 -0.844 0.000 1.073 12 L CA 3.629 57.567 54.840 -1.504 0.000 0.745 12 L CB -1.601 40.066 42.059 -0.653 0.000 0.894 12 L HN -0.755 7.155 8.230 -0.533 0.000 0.432 13 E N -0.110 119.830 120.200 -0.432 0.000 2.070 13 E HA -0.527 3.717 4.350 -0.177 0.000 0.197 13 E C 1.976 178.485 176.600 -0.152 0.000 1.004 13 E CA 3.084 59.356 56.400 -0.214 0.000 0.805 13 E CB -0.760 28.855 29.700 -0.142 0.000 0.744 13 E HN 0.591 8.611 8.360 -0.390 0.106 0.451 14 R N -0.646 119.756 120.500 -0.164 0.000 2.117 14 R HA -0.342 4.005 4.340 0.012 0.000 0.243 14 R C 2.286 178.674 176.300 0.147 0.000 1.143 14 R CA 3.225 59.322 56.100 -0.005 0.000 0.968 14 R CB -0.407 29.907 30.300 0.023 0.000 0.863 14 R HN -0.484 7.575 8.270 -0.238 0.069 0.444 15 Y N -2.220 118.091 120.300 0.019 0.000 2.181 15 Y HA -0.206 4.440 4.550 0.160 0.000 0.288 15 Y C 2.408 178.340 175.900 0.054 0.000 1.146 15 Y CA 0.578 58.714 58.100 0.060 0.000 1.164 15 Y CB -1.514 36.908 38.460 -0.063 0.000 0.982 15 Y HN -0.177 7.755 8.280 -0.331 0.149 0.515 16 L N -1.400 119.893 121.223 0.117 0.000 2.017 16 L HA -0.286 4.089 4.340 0.058 0.000 0.208 16 L C 2.587 179.505 176.870 0.080 0.000 1.073 16 L CA 2.056 56.930 54.840 0.056 0.000 0.745 16 L CB -1.547 40.503 42.059 -0.015 0.000 0.894 16 L HN -0.746 7.414 8.230 0.034 0.091 0.432 17 L N -1.841 119.421 121.223 0.065 0.000 2.012 17 L HA -0.469 3.893 4.340 0.037 0.000 0.210 17 L C 2.569 179.490 176.870 0.086 0.000 1.073 17 L CA 3.520 58.394 54.840 0.056 0.000 0.748 17 L CB -1.526 40.557 42.059 0.040 0.000 0.891 17 L HN 0.118 8.375 8.230 0.046 0.000 0.431 18 E N -1.434 118.847 120.200 0.136 0.000 2.007 18 E HA -0.381 4.031 4.350 0.103 0.000 0.194 18 E C 2.219 178.929 176.600 0.183 0.000 0.999 18 E CA 3.403 59.895 56.400 0.154 0.000 0.811 18 E CB -0.136 29.692 29.700 0.213 0.000 0.762 18 E HN 0.034 8.488 8.360 0.158 0.000 0.450 19 A N -1.584 121.415 122.820 0.298 0.000 2.093 19 A HA -0.331 4.260 4.320 0.451 0.000 0.222 19 A C 1.873 179.571 177.584 0.191 0.000 1.162 19 A CA 2.978 55.229 52.037 0.357 0.000 0.655 19 A CB -0.964 18.287 19.000 0.418 0.000 0.805 19 A HN 0.229 8.590 8.150 0.352 0.000 0.461 20 K N -0.548 119.924 120.400 0.119 0.000 1.967 20 K HA -0.353 4.002 4.320 0.059 0.000 0.212 20 K C 1.869 178.475 176.600 0.011 0.000 1.044 20 K CA 3.147 59.467 56.287 0.056 0.000 0.942 20 K CB -0.360 32.164 32.500 0.040 0.000 0.726 20 K HN -0.374 7.779 8.250 0.131 0.177 0.440 21 E N -0.876 119.324 120.200 -0.001 0.000 2.070 21 E HA -0.414 3.903 4.350 -0.055 0.000 0.197 21 E C 2.387 178.902 176.600 -0.142 0.000 1.004 21 E CA 3.097 59.463 56.400 -0.057 0.000 0.805 21 E CB -0.185 29.491 29.700 -0.040 0.000 0.744 21 E HN -0.688 7.687 8.360 0.026 0.000 0.451 22 A N -1.125 121.615 122.820 -0.134 0.000 1.865 22 A HA -0.388 3.619 4.320 -0.521 0.000 0.217 22 A C 1.993 179.318 177.584 -0.431 0.000 1.191 22 A CA 3.181 55.010 52.037 -0.345 0.000 0.623 22 A CB -0.804 18.169 19.000 -0.045 0.000 0.826 22 A HN 0.170 8.301 8.150 -0.027 0.004 0.444 23 E N -1.905 118.195 120.200 -0.167 0.000 2.070 23 E HA -0.395 3.901 4.350 -0.091 0.000 0.197 23 E C 3.113 179.643 176.600 -0.117 0.000 1.004 23 E CA 2.705 59.050 56.400 -0.092 0.000 0.805 23 E CB -0.080 29.636 29.700 0.026 0.000 0.744 23 E HN -0.140 8.087 8.360 -0.030 0.115 0.451 24 K N -0.521 119.820 120.400 -0.099 0.000 2.015 24 K HA -0.331 3.962 4.320 -0.045 0.000 0.220 24 K C 2.555 179.101 176.600 -0.090 0.000 1.055 24 K CA 3.144 59.386 56.287 -0.075 0.000 0.951 24 K CB -0.526 31.933 32.500 -0.068 0.000 0.725 24 K HN -0.255 7.944 8.250 -0.086 0.000 0.449 25 I N -6.585 113.899 120.570 -0.142 0.000 2.286 25 I HA -0.277 3.884 4.170 -0.016 0.000 0.248 25 I C 0.926 176.946 176.117 -0.162 0.000 1.115 25 I CA 3.265 64.504 61.300 -0.102 0.000 1.392 25 I CB -1.147 36.813 38.000 -0.067 0.000 1.065 25 I HN -0.577 7.518 8.210 -0.192 0.000 0.418 26 T N -5.489 108.925 114.554 -0.232 0.000 3.163 26 T HA -0.110 4.138 4.350 -0.171 0.000 0.260 26 T C 0.418 175.075 174.700 -0.073 0.000 1.156 26 T CA 1.376 63.383 62.100 -0.155 0.000 1.072 26 T CB -0.489 68.323 68.868 -0.094 0.000 0.937 26 T HN -0.569 7.403 8.240 -0.307 0.084 0.528 27 T N -3.709 110.803 114.554 -0.070 0.000 3.288 27 T HA 0.223 4.558 4.350 -0.026 0.000 0.293 27 T C -0.292 174.390 174.700 -0.030 0.000 1.008 27 T CA -1.160 60.920 62.100 -0.034 0.000 0.929 27 T CB 1.069 69.928 68.868 -0.014 0.000 1.152 27 T HN -0.573 7.400 8.240 -0.091 0.212 0.517 28 G N 1.762 110.537 108.800 -0.041 0.000 2.578 28 G HA2 0.255 4.217 3.960 0.003 0.000 0.184 28 G HA3 0.255 4.225 3.960 0.016 0.000 0.184 28 G C 0.237 175.144 174.900 0.012 0.000 1.289 28 G CA 0.084 45.183 45.100 -0.002 0.000 0.847 28 G HN -0.590 7.506 8.290 -0.072 0.151 0.880 29 c N -1.213 117.342 118.600 -0.076 0.000 2.876 29 c HA -0.028 4.597 4.570 0.091 0.000 0.284 29 c C 0.169 174.176 174.090 -0.139 0.000 1.458 29 c CA 0.004 56.212 56.329 -0.202 0.000 2.113 29 c CB -0.055 41.946 42.510 -0.848 0.000 2.154 29 c HN -0.275 7.879 8.230 -0.127 0.000 0.694 30 A N -1.547 121.147 122.820 -0.209 0.000 2.425 30 A HA 0.152 4.437 4.320 -0.057 0.000 0.201 30 A C -0.693 176.823 177.584 -0.114 0.000 1.431 30 A CA 0.812 52.804 52.037 -0.074 0.000 1.066 30 A CB 0.984 20.019 19.000 0.059 0.000 1.318 30 A HN 0.517 8.381 8.150 -0.476 0.000 0.534 31 E N -1.996 118.054 120.200 -0.250 0.000 3.293 31 E HA 0.032 4.321 4.350 -0.102 0.000 0.218 31 E C -0.785 175.669 176.600 -0.244 0.000 1.112 31 E CA -0.196 56.105 56.400 -0.166 0.000 1.642 31 E CB 1.005 30.683 29.700 -0.037 0.000 1.630 31 E HN 0.058 8.115 8.360 -0.506 0.000 0.820 32 H N -0.103 118.659 119.070 -0.514 0.000 2.326 32 H HA -0.154 4.291 4.556 -0.185 0.000 0.358 32 H C 0.821 175.906 175.328 -0.404 0.000 1.834 32 H CA 2.127 57.915 56.048 -0.432 0.000 1.427 32 H CB 0.967 30.404 29.762 -0.541 0.000 1.638 32 H HN -0.328 7.549 8.280 -0.672 0.000 0.567 33 c N -5.266 113.307 118.600 -0.046 0.000 4.167 33 c HA -0.273 4.287 4.570 -0.016 0.000 0.293 33 c C -0.284 173.893 174.090 0.145 0.000 1.489 33 c CA 0.939 57.270 56.329 0.003 0.000 2.041 33 c CB -2.812 39.603 42.510 -0.160 0.000 1.287 33 c HN 0.807 9.176 8.230 0.231 0.000 0.791 34 S N -2.635 113.136 115.700 0.117 0.000 2.589 34 S HA 0.117 4.667 4.470 0.132 0.000 0.210 34 S C -0.398 174.232 174.600 0.050 0.000 0.803 34 S CA -0.677 57.575 58.200 0.086 0.000 1.061 34 S CB 0.211 63.411 63.200 0.000 0.000 1.637 34 S HN -0.085 8.208 8.310 0.054 0.050 0.462 35 L N -0.858 120.425 121.223 0.100 0.000 2.237 35 L HA -0.017 4.319 4.340 -0.005 0.000 0.163 35 L C -1.117 175.757 176.870 0.008 0.000 0.816 35 L CA 1.504 56.366 54.840 0.037 0.000 1.199 35 L CB 0.205 42.314 42.059 0.084 0.000 1.458 35 L HN -0.359 8.017 8.230 0.244 0.000 0.441 36 N N -2.315 116.383 118.700 -0.004 0.000 2.466 36 N HA 0.258 4.988 4.740 -0.016 0.000 0.272 36 N C -1.143 174.351 175.510 -0.026 0.000 1.455 36 N CA -0.643 52.398 53.050 -0.015 0.000 0.875 36 N CB 0.363 38.843 38.487 -0.012 0.000 1.372 36 N HN 0.021 8.401 8.380 0.000 0.000 0.492 37 E N -0.640 119.534 120.200 -0.042 0.000 4.471 37 E HA 0.022 4.347 4.350 -0.041 0.000 0.438 37 E C -0.923 175.640 176.600 -0.062 0.000 1.497 37 E CA -0.093 56.272 56.400 -0.058 0.000 2.657 37 E CB 0.785 30.425 29.700 -0.099 0.000 1.488 37 E HN -0.316 8.016 8.360 -0.047 0.000 0.743 38 K N -4.637 115.719 120.400 -0.074 0.000 3.513 38 K HA 0.172 4.474 4.320 -0.062 -0.020 0.164 38 K C -1.436 175.120 176.600 -0.074 0.000 1.041 38 K CA -0.522 55.726 56.287 -0.064 0.000 0.761 38 K CB 0.555 33.028 32.500 -0.044 0.000 0.811 38 K HN 0.051 8.251 8.250 -0.085 0.000 0.510 39 I N 2.882 123.389 120.570 -0.105 0.000 2.428 39 I HA 0.019 4.139 4.170 -0.084 0.000 0.289 39 I C -0.398 175.665 176.117 -0.091 0.000 1.019 39 I CA 0.085 61.322 61.300 -0.106 0.000 1.351 39 I CB 0.864 38.779 38.000 -0.143 0.000 1.412 39 I HN 0.060 8.191 8.210 -0.131 0.000 0.513 40 T N 5.260 119.770 114.554 -0.074 0.000 2.701 40 T HA 0.228 4.655 4.350 -0.055 -0.111 0.303 40 T C -0.372 174.284 174.700 -0.074 0.000 1.030 40 T CA -0.577 61.486 62.100 -0.062 0.000 1.010 40 T CB 0.791 69.630 68.868 -0.048 0.000 1.007 40 T HN 0.070 8.270 8.240 -0.068 0.000 0.532 41 V N -3.873 116.005 119.914 -0.061 0.000 2.777 41 V HA 0.548 4.616 4.120 -0.087 0.000 0.306 41 V C -2.623 173.439 176.094 -0.054 0.000 1.112 41 V CA -4.036 58.225 62.300 -0.065 0.000 0.917 41 V CB 2.568 34.364 31.823 -0.045 0.000 1.018 41 V HN 0.712 8.873 8.190 -0.047 0.000 0.426 42 P HA 0.013 4.406 4.420 -0.045 0.000 0.267 42 P C -1.483 175.813 177.300 -0.007 0.000 1.200 42 P CA -0.278 62.784 63.100 -0.064 0.000 0.772 42 P CB 0.541 32.147 31.700 -0.156 0.000 0.855 43 D N 3.468 123.882 120.400 0.024 0.000 2.396 43 D HA 0.094 4.758 4.640 0.040 0.000 0.225 43 D C 1.316 177.664 176.300 0.080 0.000 1.121 43 D CA -0.200 53.828 54.000 0.047 0.000 0.853 43 D CB 0.288 41.115 40.800 0.044 0.000 1.043 43 D HN 0.160 8.545 8.370 0.024 0.000 0.500 44 T N 1.012 115.617 114.554 0.085 0.000 3.160 44 T HA -0.168 4.262 4.350 0.132 0.000 0.257 44 T C 0.654 175.399 174.700 0.075 0.000 1.147 44 T CA 1.202 63.363 62.100 0.101 0.000 1.064 44 T CB -0.006 68.924 68.868 0.103 0.000 0.949 44 T HN 0.310 8.593 8.240 0.072 0.000 0.526 45 K N 0.036 120.478 120.400 0.070 0.000 2.589 45 K HA -0.126 4.225 4.320 0.052 0.000 0.195 45 K C 0.325 176.977 176.600 0.085 0.000 1.040 45 K CA 0.154 56.479 56.287 0.064 0.000 0.950 45 K CB -0.253 32.281 32.500 0.056 0.000 0.781 45 K HN -0.104 8.105 8.250 0.067 0.082 0.486 46 V N -1.578 118.402 119.914 0.110 0.000 3.388 46 V HA -0.306 3.919 4.120 0.175 0.000 0.301 46 V C -1.046 175.142 176.094 0.157 0.000 1.160 46 V CA 0.730 63.128 62.300 0.164 0.000 1.277 46 V CB 0.509 32.466 31.823 0.223 0.000 1.018 46 V HN -0.496 7.655 8.190 0.109 0.104 0.504 47 N N -0.250 118.589 118.700 0.232 0.000 2.525 47 N HA 0.089 4.974 4.740 0.242 0.000 0.270 47 N C -0.290 175.491 175.510 0.451 0.000 1.321 47 N CA -1.683 51.534 53.050 0.278 0.000 0.797 47 N CB 2.299 40.919 38.487 0.221 0.000 1.529 47 N HN -0.259 8.284 8.380 0.272 0.000 0.491 48 F N -0.625 119.413 119.950 0.147 0.000 2.192 48 F HA -0.282 4.372 4.527 0.212 0.000 0.301 48 F C 1.819 177.800 175.800 0.301 0.000 1.079 48 F CA 1.913 60.032 58.000 0.198 0.000 1.303 48 F CB -0.999 38.072 39.000 0.117 0.000 1.024 48 F HN 0.526 9.162 8.300 0.559 0.000 0.494 49 Y N 1.184 121.665 120.300 0.302 0.000 2.060 49 Y HA -0.302 4.347 4.550 0.165 0.000 0.276 49 Y C 1.928 177.927 175.900 0.165 0.000 1.127 49 Y CA 2.637 60.850 58.100 0.188 0.000 1.104 49 Y CB -0.648 37.894 38.460 0.136 0.000 0.983 49 Y HN -0.359 8.201 8.280 0.519 0.031 0.483 50 A N -0.994 121.772 122.820 -0.091 0.000 2.216 50 A HA -0.155 3.874 4.320 -0.485 0.000 0.214 50 A C 0.749 178.343 177.584 0.016 0.000 1.160 50 A CA 1.812 53.717 52.037 -0.220 0.000 0.725 50 A CB -1.436 17.475 19.000 -0.148 0.000 0.784 50 A HN 0.180 8.370 8.150 0.068 0.000 0.472 51 W N -1.628 119.667 121.300 -0.009 0.000 2.576 51 W HA -0.064 4.585 4.660 -0.018 0.000 0.275 51 W C 0.394 176.893 176.519 -0.033 0.000 1.241 51 W CA 1.979 59.315 57.345 -0.014 0.000 1.328 51 W CB 1.035 30.489 29.460 -0.010 0.000 1.092 51 W HN -0.451 7.759 8.180 0.350 0.180 0.586 52 K N -3.835 116.632 120.400 0.111 0.000 2.280 52 K HA -0.234 4.107 4.320 0.035 0.000 0.202 52 K C 2.194 178.765 176.600 -0.048 0.000 1.047 52 K CA 2.221 58.538 56.287 0.049 0.000 0.942 52 K CB -0.654 31.939 32.500 0.156 0.000 0.739 52 K HN -0.574 7.714 8.250 0.230 0.100 0.457 53 R N 0.151 120.595 120.500 -0.094 0.000 3.907 53 R HA 0.008 4.306 4.340 -0.069 0.000 0.241 53 R C -1.696 174.489 176.300 -0.192 0.000 1.784 53 R CA -0.338 55.693 56.100 -0.114 0.000 1.509 53 R CB -1.197 29.035 30.300 -0.113 0.000 1.275 53 R HN 0.025 8.191 8.270 -0.092 0.049 0.642 54 M N -1.238 118.217 119.600 -0.242 0.000 2.284 54 M HA 0.022 4.367 4.480 -0.225 0.000 0.229 54 M C -1.508 174.655 176.300 -0.228 0.000 0.984 54 M CA -0.718 54.402 55.300 -0.299 0.000 1.016 54 M CB 3.578 35.839 32.600 -0.565 0.000 2.379 54 M HN -0.468 7.568 8.290 -0.208 0.129 0.459 55 E N 2.202 122.315 120.200 -0.146 0.000 2.409 55 E HA -0.122 4.179 4.350 -0.082 0.000 0.257 55 E C 1.710 178.247 176.600 -0.104 0.000 1.150 55 E CA -0.143 56.199 56.400 -0.098 0.000 0.942 55 E CB 1.054 30.712 29.700 -0.071 0.000 0.979 55 E HN 0.146 8.425 8.360 -0.135 0.000 0.447 56 V N 1.741 121.605 119.914 -0.083 0.000 2.257 56 V HA -0.486 3.565 4.120 -0.115 0.000 0.257 56 V C 1.830 177.872 176.094 -0.087 0.000 1.077 56 V CA 5.062 67.306 62.300 -0.094 0.000 1.063 56 V CB -0.365 31.414 31.823 -0.073 0.000 0.664 56 V HN 0.709 8.859 8.190 -0.067 0.000 0.450 57 G N -2.641 106.123 108.800 -0.059 0.000 2.552 57 G HA2 -0.422 3.528 3.960 -0.016 0.000 0.216 57 G HA3 -0.422 3.668 3.960 -0.035 -0.151 0.216 57 G C 1.279 176.158 174.900 -0.035 0.000 1.240 57 G CA 2.393 47.471 45.100 -0.036 0.000 0.796 57 G HN 0.270 8.526 8.290 -0.056 0.000 0.568 58 Q N 1.425 121.186 119.800 -0.065 0.000 2.112 58 Q HA -0.483 3.821 4.340 -0.059 0.000 0.206 58 Q C 2.374 178.313 176.000 -0.102 0.000 0.987 58 Q CA 3.310 59.063 55.803 -0.083 0.000 0.858 58 Q CB -1.003 27.663 28.738 -0.119 0.000 0.905 58 Q HN -0.081 8.147 8.270 -0.071 0.000 0.420 59 Q N -0.159 119.552 119.800 -0.147 0.000 2.045 59 Q HA -0.386 3.693 4.340 -0.435 0.000 0.206 59 Q C 2.094 178.140 176.000 0.075 0.000 0.991 59 Q CA 3.402 59.100 55.803 -0.174 0.000 0.851 59 Q CB -0.171 28.496 28.738 -0.119 0.000 0.911 59 Q HN 0.303 8.472 8.270 -0.144 0.015 0.418 60 A N -1.275 121.610 122.820 0.109 0.000 1.908 60 A HA -0.293 4.426 4.320 0.665 0.000 0.218 60 A C 2.211 180.085 177.584 0.483 0.000 1.181 60 A CA 3.216 55.506 52.037 0.422 0.000 0.627 60 A CB -0.834 18.409 19.000 0.406 0.000 0.818 60 A HN -0.438 7.712 8.150 -0.000 0.000 0.445 61 V N -1.673 118.387 119.914 0.244 0.000 2.469 61 V HA -0.519 3.726 4.120 0.208 0.000 0.251 61 V C 2.346 178.584 176.094 0.240 0.000 1.064 61 V CA 2.954 65.369 62.300 0.191 0.000 1.066 61 V CB -1.211 30.630 31.823 0.030 0.000 0.667 61 V HN -0.513 7.674 8.190 0.129 0.080 0.461 62 E N -0.071 120.221 120.200 0.154 0.000 2.028 62 E HA -0.368 4.035 4.350 0.088 0.000 0.191 62 E C 2.593 179.378 176.600 0.309 0.000 0.988 62 E CA 2.709 59.186 56.400 0.128 0.000 0.799 62 E CB -0.289 29.328 29.700 -0.138 0.000 0.755 62 E HN -0.179 8.113 8.360 0.089 0.121 0.447 63 V N -0.117 120.059 119.914 0.437 0.000 2.392 63 V HA -0.426 3.964 4.120 0.451 0.000 0.249 63 V C 2.110 178.352 176.094 0.247 0.000 1.059 63 V CA 3.447 65.994 62.300 0.410 0.000 1.051 63 V CB -0.972 31.120 31.823 0.447 0.000 0.658 63 V HN -0.481 7.985 8.190 0.459 0.000 0.455 64 W N -2.810 118.601 121.300 0.185 0.000 2.392 64 W HA -0.373 4.349 4.660 0.104 0.000 0.279 64 W C 2.160 178.723 176.519 0.072 0.000 1.225 64 W CA 3.986 61.398 57.345 0.111 0.000 1.233 64 W CB -0.316 29.199 29.460 0.092 0.000 1.122 64 W HN -0.049 8.428 8.180 0.511 0.010 0.561 65 Q N -2.021 117.948 119.800 0.282 0.000 2.096 65 Q HA -0.284 4.158 4.340 0.170 0.000 0.197 65 Q C 2.618 178.664 176.000 0.077 0.000 0.964 65 Q CA 3.091 58.991 55.803 0.163 0.000 0.838 65 Q CB -0.006 28.804 28.738 0.120 0.000 0.906 65 Q HN -0.140 8.134 8.270 0.292 0.171 0.444 66 G N -0.192 108.654 108.800 0.078 0.000 2.459 66 G HA2 -0.308 3.581 3.960 -0.117 0.000 0.217 66 G HA3 -0.308 3.646 3.960 -0.009 0.000 0.217 66 G C 0.968 175.736 174.900 -0.220 0.000 1.183 66 G CA 2.119 47.175 45.100 -0.074 0.000 0.776 66 G HN -0.359 7.952 8.290 0.160 0.074 0.552 67 L N -0.761 120.399 121.223 -0.104 0.000 2.141 67 L HA -0.132 4.087 4.340 -0.203 0.000 0.209 67 L C 1.726 178.536 176.870 -0.102 0.000 1.094 67 L CA 2.783 57.545 54.840 -0.131 0.000 0.763 67 L CB -0.517 41.466 42.059 -0.128 0.000 0.908 67 L HN -0.050 8.174 8.230 -0.010 0.000 0.437 68 A N -0.631 122.172 122.820 -0.027 0.000 1.969 68 A HA -0.294 4.047 4.320 0.035 0.000 0.218 68 A C 1.783 179.354 177.584 -0.021 0.000 1.169 68 A CA 2.902 54.956 52.037 0.027 0.000 0.635 68 A CB -0.677 18.391 19.000 0.113 0.000 0.810 68 A HN -0.547 7.591 8.150 0.011 0.018 0.445 69 L N -0.769 120.418 121.223 -0.061 0.000 1.988 69 L HA -0.272 4.037 4.340 -0.052 0.000 0.207 69 L C 1.749 178.554 176.870 -0.107 0.000 1.071 69 L CA 3.145 57.935 54.840 -0.083 0.000 0.744 69 L CB -0.680 41.309 42.059 -0.116 0.000 0.893 69 L HN -0.470 7.584 8.230 -0.071 0.133 0.433 70 L N -2.611 118.513 121.223 -0.165 0.000 2.127 70 L HA -0.491 3.756 4.340 -0.155 0.000 0.211 70 L C 2.387 179.194 176.870 -0.104 0.000 1.089 70 L CA 3.350 58.093 54.840 -0.162 0.000 0.757 70 L CB -0.805 41.111 42.059 -0.239 0.000 0.899 70 L HN -0.284 7.816 8.230 -0.217 0.000 0.434 71 S N -0.845 114.807 115.700 -0.080 0.000 2.359 71 S HA -0.460 3.977 4.470 -0.055 0.000 0.222 71 S C 2.075 176.649 174.600 -0.044 0.000 1.038 71 S CA 4.128 62.298 58.200 -0.051 0.000 1.051 71 S CB -0.226 62.959 63.200 -0.024 0.000 0.944 71 S HN 0.145 8.198 8.310 -0.084 0.206 0.433 72 E N 0.151 120.327 120.200 -0.040 0.000 2.031 72 E HA -0.370 3.967 4.350 -0.023 0.000 0.193 72 E C 2.230 178.801 176.600 -0.048 0.000 0.994 72 E CA 2.958 59.337 56.400 -0.035 0.000 0.800 72 E CB -0.104 29.577 29.700 -0.031 0.000 0.752 72 E HN -0.832 7.505 8.360 -0.038 0.000 0.447 73 A N -0.540 122.238 122.820 -0.070 0.000 1.873 73 A HA -0.274 3.990 4.320 -0.094 0.000 0.218 73 A C 2.482 180.015 177.584 -0.084 0.000 1.193 73 A CA 3.251 55.231 52.037 -0.094 0.000 0.629 73 A CB -0.657 18.273 19.000 -0.117 0.000 0.826 73 A HN -0.177 7.928 8.150 -0.075 0.000 0.447 74 V N -1.092 118.776 119.914 -0.076 0.000 2.515 74 V HA -0.387 3.715 4.120 -0.030 0.000 0.250 74 V C 1.880 177.972 176.094 -0.003 0.000 1.058 74 V CA 3.899 66.170 62.300 -0.049 0.000 1.064 74 V CB -0.398 31.371 31.823 -0.090 0.000 0.675 74 V HN -0.064 8.074 8.190 -0.087 0.000 0.461 75 L N 0.965 122.179 121.223 -0.015 0.000 1.994 75 L HA -0.185 4.351 4.340 0.007 -0.191 0.208 75 L C 1.727 178.611 176.870 0.024 0.000 1.071 75 L CA 2.904 57.746 54.840 0.004 0.000 0.745 75 L CB -0.457 41.599 42.059 -0.004 0.000 0.892 75 L HN -0.149 7.950 8.230 -0.031 0.113 0.431 76 R N -1.851 118.655 120.500 0.010 0.000 2.083 76 R HA -0.422 3.933 4.340 0.026 0.000 0.237 76 R C 2.323 178.666 176.300 0.071 0.000 1.137 76 R CA 3.972 60.084 56.100 0.021 0.000 0.951 76 R CB -0.409 29.883 30.300 -0.013 0.000 0.851 76 R HN 0.193 8.457 8.270 -0.010 0.000 0.434 77 G N -2.138 106.712 108.800 0.084 0.000 2.547 77 G HA2 -0.418 3.739 3.960 0.328 0.000 0.221 77 G HA3 -0.418 3.751 3.960 0.348 0.000 0.221 77 G C 0.772 175.887 174.900 0.358 0.000 1.140 77 G CA 2.168 47.455 45.100 0.312 0.000 0.760 77 G HN 0.121 8.422 8.290 0.018 0.000 0.583 78 Q N 1.125 121.035 119.800 0.183 0.000 2.049 78 Q HA -0.249 4.162 4.340 0.117 0.000 0.198 78 Q C 2.082 178.144 176.000 0.103 0.000 0.971 78 Q CA 2.382 58.256 55.803 0.119 0.000 0.833 78 Q CB -0.187 28.589 28.738 0.063 0.000 0.896 78 Q HN -0.465 7.769 8.270 0.127 0.112 0.434 79 A N 0.343 123.214 122.820 0.085 0.000 1.841 79 A HA -0.340 4.012 4.320 0.053 0.000 0.216 79 A C 1.899 179.528 177.584 0.076 0.000 1.199 79 A CA 2.974 55.050 52.037 0.065 0.000 0.621 79 A CB -0.705 18.322 19.000 0.044 0.000 0.835 79 A HN -0.367 7.760 8.150 0.079 0.071 0.445 80 L N -3.771 117.507 121.223 0.090 0.000 1.976 80 L HA -0.385 3.990 4.340 0.059 0.000 0.223 80 L C 2.261 179.188 176.870 0.095 0.000 1.081 80 L CA 3.257 58.149 54.840 0.087 0.000 0.784 80 L CB -1.338 40.777 42.059 0.092 0.000 0.896 80 L HN 0.181 8.362 8.230 0.094 0.105 0.438 81 L N -4.904 116.402 121.223 0.138 0.000 2.191 81 L HA -0.229 4.161 4.340 0.084 0.000 0.212 81 L C 1.550 178.483 176.870 0.104 0.000 1.103 81 L CA 3.127 58.042 54.840 0.125 0.000 0.769 81 L CB -0.976 41.203 42.059 0.201 0.000 0.908 81 L HN -0.470 7.878 8.230 0.197 0.000 0.438 82 V N -1.983 117.983 119.914 0.088 0.000 2.307 82 V HA -0.401 3.755 4.120 0.060 0.000 0.245 82 V C 1.562 177.684 176.094 0.047 0.000 1.045 82 V CA 2.858 65.194 62.300 0.060 0.000 1.024 82 V CB 0.008 31.860 31.823 0.047 0.000 0.651 82 V HN -0.699 7.431 8.190 0.093 0.116 0.449 83 K N -2.349 118.078 120.400 0.044 0.000 2.031 83 K HA -0.095 4.241 4.320 0.028 0.000 0.205 83 K C 1.080 177.700 176.600 0.032 0.000 1.049 83 K CA 1.252 57.559 56.287 0.033 0.000 0.939 83 K CB 0.103 32.621 32.500 0.030 0.000 0.717 83 K HN -0.088 8.192 8.250 0.050 0.000 0.438 84 S N 0.431 116.153 115.700 0.038 0.000 2.423 84 S HA -0.050 4.435 4.470 0.025 0.000 0.244 84 S C 0.644 175.265 174.600 0.035 0.000 1.267 84 S CA 0.265 58.484 58.200 0.031 0.000 0.988 84 S CB 0.990 64.207 63.200 0.029 0.000 0.978 84 S HN -0.146 8.191 8.310 0.045 0.000 0.506 85 S N 0.221 115.939 115.700 0.030 0.000 2.432 85 S HA -0.022 4.472 4.470 0.040 0.000 0.203 85 S C -1.063 173.570 174.600 0.054 0.000 0.987 85 S CA 1.529 59.752 58.200 0.038 0.000 0.908 85 S CB 0.343 63.560 63.200 0.028 0.000 0.883 85 S HN -0.064 8.259 8.310 0.022 0.000 0.577 86 Q N 0.195 120.009 119.800 0.023 0.000 2.409 86 Q HA -0.132 4.157 4.340 -0.084 0.000 0.363 86 Q C -2.215 173.867 176.000 0.136 0.000 1.356 86 Q CA -0.188 55.602 55.803 -0.021 0.000 1.044 86 Q CB -0.883 27.797 28.738 -0.097 0.000 1.173 86 Q HN 0.174 8.448 8.270 0.007 0.000 0.309 87 P HA -0.046 4.467 4.420 0.157 0.000 0.330 87 P C -0.757 176.786 177.300 0.406 0.000 1.377 87 P CA -0.493 62.728 63.100 0.201 0.000 0.793 87 P CB 0.804 32.588 31.700 0.140 0.000 1.813 88 W N -4.769 116.591 121.300 0.100 0.000 3.078 88 W HA -0.406 4.285 4.660 0.052 0.000 0.332 88 W C -1.188 175.349 176.519 0.030 0.000 0.493 88 W CA 0.245 57.646 57.345 0.093 0.000 0.459 88 W CB 0.051 29.622 29.460 0.185 0.000 2.859 88 W HN -0.038 8.283 8.180 0.235 0.000 0.416 89 E N 2.231 121.936 120.200 -0.825 0.000 2.458 89 E HA -0.081 4.001 4.350 -0.446 0.000 0.264 89 E C -1.525 174.865 176.600 -0.350 0.000 1.097 89 E CA -0.253 55.723 56.400 -0.707 0.000 0.973 89 E CB 0.089 29.105 29.700 -1.141 0.000 0.963 89 E HN -0.109 7.113 8.360 -1.896 0.000 0.451 90 P HA -0.122 4.211 4.420 -0.146 0.000 0.258 90 P C -1.271 175.867 177.300 -0.270 0.000 1.214 90 P CA 0.259 63.235 63.100 -0.207 0.000 0.872 90 P CB -0.327 31.264 31.700 -0.182 0.000 0.890 91 L N 5.342 126.381 121.223 -0.306 0.000 2.127 91 L HA -0.114 4.187 4.340 -0.066 0.000 0.203 91 L C 1.210 177.917 176.870 -0.272 0.000 1.080 91 L CA 2.272 56.946 54.840 -0.276 0.000 0.768 91 L CB 0.115 41.762 42.059 -0.686 0.000 0.924 91 L HN -0.218 7.778 8.230 -0.389 0.000 0.444 92 Q N -1.836 117.841 119.800 -0.205 0.000 2.242 92 Q HA -0.432 3.872 4.340 -0.061 0.000 0.211 92 Q C 1.613 177.528 176.000 -0.142 0.000 0.992 92 Q CA 2.592 58.329 55.803 -0.110 0.000 0.889 92 Q CB -1.109 27.597 28.738 -0.053 0.000 0.913 92 Q HN 0.153 8.300 8.270 -0.204 0.000 0.422 93 L N -1.056 120.002 121.223 -0.275 0.000 1.978 93 L HA -0.416 3.831 4.340 -0.156 0.000 0.218 93 L C 2.709 179.468 176.870 -0.184 0.000 1.075 93 L CA 3.101 57.773 54.840 -0.279 0.000 0.767 93 L CB -0.976 40.829 42.059 -0.424 0.000 0.890 93 L HN -0.481 7.529 8.230 -0.323 0.026 0.434 94 H N -2.128 116.955 119.070 0.021 0.000 2.387 94 H HA -0.262 4.331 4.556 0.062 0.000 0.299 94 H C 2.473 177.886 175.328 0.142 0.000 1.099 94 H CA 2.451 58.550 56.048 0.086 0.000 1.315 94 H CB -0.847 28.959 29.762 0.074 0.000 1.380 94 H HN -0.390 7.283 8.280 -1.010 0.000 0.513 95 V N -2.270 117.757 119.914 0.188 0.000 3.186 95 V HA -0.337 3.838 4.120 0.092 0.000 0.270 95 V C 0.874 176.983 176.094 0.025 0.000 1.149 95 V CA 2.979 65.338 62.300 0.099 0.000 1.160 95 V CB -0.702 31.160 31.823 0.065 0.000 0.758 95 V HN -0.565 7.582 8.190 0.111 0.110 0.516 96 D N -1.082 119.333 120.400 0.024 0.000 2.277 96 D HA -0.107 4.527 4.640 -0.010 0.000 0.209 96 D C 1.167 177.466 176.300 -0.002 0.000 0.970 96 D CA 3.101 57.101 54.000 -0.001 0.000 0.874 96 D CB 0.532 41.327 40.800 -0.009 0.000 0.982 96 D HN -0.138 8.043 8.370 0.037 0.211 0.504 97 K N 0.094 120.512 120.400 0.029 0.000 2.001 97 K HA -0.187 4.141 4.320 0.013 0.000 0.208 97 K C 1.799 178.377 176.600 -0.037 0.000 1.048 97 K CA 2.845 59.146 56.287 0.024 0.000 0.932 97 K CB -0.358 32.190 32.500 0.081 0.000 0.715 97 K HN -0.868 7.323 8.250 0.061 0.096 0.437 98 A N -0.284 122.498 122.820 -0.063 0.000 1.948 98 A HA -0.267 3.821 4.320 -0.386 0.000 0.220 98 A C 1.890 179.313 177.584 -0.269 0.000 1.177 98 A CA 3.068 54.933 52.037 -0.288 0.000 0.636 98 A CB -0.801 17.978 19.000 -0.368 0.000 0.815 98 A HN -0.029 8.139 8.150 0.029 0.000 0.449 99 V N -1.374 118.451 119.914 -0.148 0.000 2.261 99 V HA -0.483 3.561 4.120 -0.128 0.000 0.246 99 V C 1.776 177.817 176.094 -0.089 0.000 1.047 99 V CA 3.703 65.938 62.300 -0.108 0.000 1.015 99 V CB -0.323 31.465 31.823 -0.059 0.000 0.642 99 V HN -0.665 7.368 8.190 -0.099 0.097 0.446 100 S N -0.503 115.157 115.700 -0.066 0.000 2.383 100 S HA -0.359 4.088 4.470 -0.039 0.000 0.229 100 S C 2.352 176.912 174.600 -0.067 0.000 1.030 100 S CA 3.783 61.954 58.200 -0.048 0.000 1.002 100 S CB -0.517 62.668 63.200 -0.025 0.000 0.829 100 S HN -0.172 8.104 8.310 -0.056 0.000 0.467 101 G N 1.849 110.591 108.800 -0.096 0.000 2.453 101 G HA2 -0.314 3.579 3.960 -0.113 0.000 0.215 101 G HA3 -0.314 3.568 3.960 -0.131 0.000 0.215 101 G C 0.871 175.692 174.900 -0.131 0.000 1.201 101 G CA 2.055 47.080 45.100 -0.126 0.000 0.784 101 G HN -0.326 7.804 8.290 -0.109 0.095 0.545 102 L N 1.474 122.643 121.223 -0.090 0.000 2.081 102 L HA -0.432 3.901 4.340 -0.012 0.000 0.212 102 L C 2.361 179.176 176.870 -0.093 0.000 1.080 102 L CA 3.485 58.296 54.840 -0.048 0.000 0.754 102 L CB -0.584 41.459 42.059 -0.027 0.000 0.893 102 L HN -0.581 7.574 8.230 -0.125 0.000 0.433 103 R N -1.343 119.110 120.500 -0.080 0.000 2.070 103 R HA -0.490 3.814 4.340 -0.061 0.000 0.233 103 R C 2.349 178.610 176.300 -0.066 0.000 1.137 103 R CA 4.180 60.242 56.100 -0.062 0.000 0.945 103 R CB -0.328 29.948 30.300 -0.040 0.000 0.845 103 R HN 0.006 8.222 8.270 -0.077 0.008 0.430 104 S N 0.001 115.662 115.700 -0.065 0.000 2.382 104 S HA -0.241 4.212 4.470 -0.028 0.000 0.228 104 S C 2.065 176.616 174.600 -0.082 0.000 1.027 104 S CA 3.792 61.962 58.200 -0.050 0.000 0.991 104 S CB -0.421 62.759 63.200 -0.034 0.000 0.823 104 S HN 0.015 8.284 8.310 -0.068 0.000 0.469 105 L N 2.711 123.852 121.223 -0.137 0.000 1.971 105 L HA -0.369 3.871 4.340 -0.168 0.000 0.215 105 L C 1.458 178.191 176.870 -0.228 0.000 1.072 105 L CA 3.885 58.612 54.840 -0.189 0.000 0.758 105 L CB -0.336 41.597 42.059 -0.210 0.000 0.889 105 L HN 0.286 8.357 8.230 -0.147 0.071 0.433 106 T N 0.086 114.486 114.554 -0.258 0.000 2.570 106 T HA -0.449 3.473 4.350 -0.713 0.000 0.266 106 T C 2.408 177.047 174.700 -0.102 0.000 1.071 106 T CA 4.902 66.797 62.100 -0.342 0.000 1.172 106 T CB -0.626 68.119 68.868 -0.205 0.000 0.864 106 T HN 0.234 8.346 8.240 -0.213 0.000 0.421 107 T N 3.505 118.042 114.554 -0.028 0.000 2.849 107 T HA -0.292 4.111 4.350 0.089 0.000 0.270 107 T C 1.957 176.674 174.700 0.028 0.000 1.066 107 T CA 4.428 66.549 62.100 0.036 0.000 1.130 107 T CB -0.129 68.755 68.868 0.025 0.000 0.864 107 T HN -0.204 8.008 8.240 -0.045 0.000 0.481 108 L N 2.067 123.277 121.223 -0.021 0.000 2.027 108 L HA -0.273 4.072 4.340 0.009 0.000 0.206 108 L C 0.936 177.794 176.870 -0.021 0.000 1.074 108 L CA 3.258 58.085 54.840 -0.021 0.000 0.745 108 L CB -0.387 41.645 42.059 -0.046 0.000 0.898 108 L HN 0.157 8.111 8.230 -0.058 0.241 0.433 109 L N -3.184 117.988 121.223 -0.084 0.000 2.046 109 L HA -0.478 3.784 4.340 -0.130 0.000 0.208 109 L C 2.663 179.635 176.870 0.170 0.000 1.077 109 L CA 3.474 58.278 54.840 -0.060 0.000 0.747 109 L CB -0.684 41.258 42.059 -0.195 0.000 0.896 109 L HN -0.046 8.101 8.230 -0.139 0.000 0.432 110 R N -2.792 117.829 120.500 0.203 0.000 2.148 110 R HA -0.373 4.120 4.340 0.255 0.000 0.223 110 R C 1.968 178.350 176.300 0.136 0.000 1.088 110 R CA 2.749 58.982 56.100 0.221 0.000 0.985 110 R CB 0.017 30.462 30.300 0.241 0.000 0.880 110 R HN -0.574 7.786 8.270 0.157 0.005 0.451 111 A N -0.996 121.884 122.820 0.101 0.000 1.933 111 A HA -0.154 4.207 4.320 0.070 0.000 0.218 111 A C 2.224 179.857 177.584 0.081 0.000 1.175 111 A CA 2.600 54.683 52.037 0.075 0.000 0.628 111 A CB -0.616 18.416 19.000 0.054 0.000 0.814 111 A HN -0.253 7.709 8.150 0.089 0.241 0.444 112 L N -8.472 112.813 121.223 0.103 0.000 2.362 112 L HA -0.223 4.169 4.340 0.087 0.000 0.219 112 L C 1.129 178.060 176.870 0.101 0.000 1.134 112 L CA 0.726 55.631 54.840 0.109 0.000 0.807 112 L CB -0.582 41.572 42.059 0.158 0.000 0.927 112 L HN -0.663 7.634 8.230 0.111 0.000 0.447 113 G N -1.670 107.195 108.800 0.108 0.000 2.216 113 G HA2 -0.497 3.580 3.960 0.093 0.000 0.269 113 G HA3 -0.497 3.505 3.960 0.070 0.000 0.269 113 G C -0.273 174.676 174.900 0.082 0.000 0.981 113 G CA 1.007 46.160 45.100 0.088 0.000 0.658 113 G HN -0.590 7.617 8.290 0.123 0.157 0.539 114 A N -0.672 122.206 122.820 0.097 0.000 2.311 114 A HA -0.167 4.187 4.320 0.057 0.000 0.269 114 A C -0.236 177.393 177.584 0.074 0.000 1.514 114 A CA -0.028 52.055 52.037 0.078 0.000 0.827 114 A CB 0.445 19.497 19.000 0.085 0.000 1.358 114 A HN -0.357 7.734 8.150 0.118 0.131 0.549 115 Q N -0.030 119.800 119.800 0.050 0.000 2.274 115 Q HA -0.114 4.241 4.340 0.026 0.000 0.280 115 Q C 0.611 176.650 176.000 0.066 0.000 1.047 115 Q CA 1.667 57.489 55.803 0.031 0.000 0.907 115 Q CB -0.184 28.552 28.738 -0.004 0.000 1.171 115 Q HN 0.205 8.498 8.270 0.038 0.000 0.381 116 K N 1.352 121.793 120.400 0.069 0.000 2.907 116 K HA 0.065 4.483 4.320 0.163 0.000 0.175 116 K C -1.214 175.405 176.600 0.031 0.000 1.860 116 K CA 0.271 56.630 56.287 0.118 0.000 1.404 116 K CB 1.435 34.051 32.500 0.193 0.000 2.100 116 K HN 0.107 8.380 8.250 0.040 0.000 0.616 117 E N 0.040 120.238 120.200 -0.003 0.000 2.068 117 E HA -0.391 3.930 4.350 -0.048 0.000 0.192 117 E C -0.257 176.284 176.600 -0.098 0.000 1.358 117 E CA 0.450 56.822 56.400 -0.046 0.000 0.696 117 E CB -2.238 27.442 29.700 -0.033 0.000 1.065 117 E HN 0.189 8.559 8.360 0.015 0.000 0.327 118 A N -2.165 120.558 122.820 -0.162 0.000 2.250 118 A HA -0.108 4.043 4.320 -0.283 0.000 0.208 118 A C -0.358 177.015 177.584 -0.351 0.000 1.254 118 A CA 0.217 52.041 52.037 -0.355 0.000 0.858 118 A CB -0.103 18.450 19.000 -0.745 0.000 0.820 118 A HN 0.111 8.181 8.150 -0.120 0.008 0.484 119 I N -4.004 116.442 120.570 -0.207 0.000 2.396 119 I HA 0.027 4.079 4.170 -0.197 0.000 0.289 119 I C -0.614 175.422 176.117 -0.135 0.000 1.056 119 I CA 0.853 62.055 61.300 -0.163 0.000 1.365 119 I CB -0.210 37.726 38.000 -0.107 0.000 1.407 119 I HN -0.412 7.555 8.210 -0.158 0.148 0.509 120 S N 5.934 121.554 115.700 -0.134 0.000 2.636 120 S HA 0.285 4.709 4.470 -0.077 0.000 0.268 120 S C -2.544 172.008 174.600 -0.080 0.000 1.159 120 S CA -2.073 56.069 58.200 -0.097 0.000 0.815 120 S CB 1.262 64.398 63.200 -0.106 0.000 1.130 120 S HN -0.001 8.219 8.310 -0.151 0.000 0.471 121 P HA 0.231 4.627 4.420 -0.039 0.000 0.273 121 P C -1.872 175.405 177.300 -0.037 0.000 1.258 121 P CA -0.666 62.410 63.100 -0.040 0.000 0.802 121 P CB -0.671 31.012 31.700 -0.029 0.000 1.040 122 P HA -0.177 4.235 4.420 -0.014 0.000 0.217 122 P C -0.380 176.918 177.300 -0.003 0.000 1.148 122 P CA 1.076 64.169 63.100 -0.012 0.000 0.828 122 P CB 0.303 32.000 31.700 -0.005 0.000 0.783 123 D N -3.444 116.952 120.400 -0.007 0.000 2.377 123 D HA -0.126 4.520 4.640 0.010 0.000 0.245 123 D C 0.186 176.487 176.300 0.002 0.000 1.196 123 D CA 0.345 54.346 54.000 0.001 0.000 0.962 123 D CB 0.367 41.164 40.800 -0.004 0.000 1.127 123 D HN -0.344 7.992 8.370 -0.012 0.026 0.471 124 A N -3.461 119.369 122.820 0.017 0.000 2.552 124 A HA -0.033 4.293 4.320 0.010 0.000 0.177 124 A C -1.912 175.697 177.584 0.040 0.000 1.677 124 A CA 0.985 53.040 52.037 0.029 0.000 1.096 124 A CB 1.063 20.098 19.000 0.058 0.000 1.174 124 A HN 0.191 8.351 8.150 0.018 0.000 0.435 125 A N -4.391 118.447 122.820 0.030 0.000 2.399 125 A HA -0.017 4.312 4.320 0.015 0.000 0.213 125 A C -0.551 177.041 177.584 0.012 0.000 2.833 125 A CA 1.013 53.063 52.037 0.022 0.000 1.515 125 A CB 0.154 19.174 19.000 0.032 0.000 0.489 125 A HN -0.462 7.702 8.150 0.024 0.000 0.514 126 S N 0.675 116.384 115.700 0.015 0.000 2.981 126 S HA -0.065 4.406 4.470 0.001 0.000 0.235 126 S C -0.031 174.569 174.600 0.001 0.000 0.983 126 S CA 1.499 59.703 58.200 0.006 0.000 1.051 126 S CB -1.230 61.977 63.200 0.011 0.000 0.814 126 S HN 0.037 8.361 8.310 0.024 0.000 0.518 127 A N -1.784 121.037 122.820 0.000 0.000 2.716 127 A HA 0.159 4.477 4.320 -0.004 0.000 0.197 127 A C -2.026 175.555 177.584 -0.004 0.000 1.118 127 A CA 0.069 52.104 52.037 -0.003 0.000 1.293 127 A CB 0.228 19.227 19.000 -0.003 0.000 1.198 127 A HN -0.274 7.676 8.150 0.003 0.202 0.506 128 A N 0.029 122.847 122.820 -0.004 0.000 2.373 128 A HA 0.208 4.525 4.320 -0.006 0.000 0.190 128 A C -1.790 175.791 177.584 -0.005 0.000 1.544 128 A CA 1.063 53.097 52.037 -0.005 0.000 1.699 128 A CB -1.194 17.802 19.000 -0.006 0.000 1.614 128 A HN -0.229 7.919 8.150 -0.003 0.000 0.667 129 P HA -0.147 4.271 4.420 -0.003 0.000 0.199 129 P C 0.521 177.818 177.300 -0.004 0.000 1.085 129 P CA 0.566 63.665 63.100 -0.002 0.000 0.924 129 P CB 0.192 31.895 31.700 0.004 0.000 0.736 130 L N -2.464 118.756 121.223 -0.005 0.000 4.063 130 L HA -0.344 3.988 4.340 -0.014 0.000 0.468 130 L C -0.491 176.373 176.870 -0.010 0.000 1.118 130 L CA 0.357 55.191 54.840 -0.011 0.000 0.814 130 L CB -1.346 40.705 42.059 -0.013 0.000 1.754 130 L HN 0.317 8.546 8.230 -0.002 0.000 0.897 131 R N -4.668 115.829 120.500 -0.004 0.000 2.391 131 R HA -0.035 4.302 4.340 -0.003 0.000 0.225 131 R C -0.628 175.671 176.300 -0.001 0.000 1.079 131 R CA -0.819 55.280 56.100 -0.001 0.000 1.147 131 R CB -1.390 28.912 30.300 0.003 0.000 1.103 131 R HN -0.076 8.159 8.270 -0.002 0.034 0.499 132 T N -0.813 113.736 114.554 -0.008 0.000 2.874 132 T HA -0.049 4.493 4.350 -0.006 -0.196 0.281 132 T C -0.765 173.926 174.700 -0.015 0.000 0.994 132 T CA -1.451 60.642 62.100 -0.013 0.000 1.015 132 T CB 2.197 71.049 68.868 -0.027 0.000 1.028 132 T HN -0.587 7.455 8.240 -0.012 0.190 0.523 133 I N 2.507 123.068 120.570 -0.015 0.000 2.566 133 I HA 0.241 4.403 4.170 -0.014 0.000 0.303 133 I C -0.539 175.561 176.117 -0.027 0.000 0.983 133 I CA -2.421 58.869 61.300 -0.016 0.000 1.235 133 I CB 2.726 40.720 38.000 -0.011 0.000 1.386 133 I HN -0.097 8.105 8.210 -0.014 0.000 0.494 134 T N 1.619 116.156 114.554 -0.028 0.000 2.860 134 T HA -0.066 4.264 4.350 -0.046 -0.008 0.299 134 T C -1.630 173.045 174.700 -0.042 0.000 1.045 134 T CA -0.346 61.731 62.100 -0.038 0.000 1.071 134 T CB 0.666 69.515 68.868 -0.032 0.000 0.985 134 T HN -0.038 8.189 8.240 -0.022 0.000 0.537 135 A N 1.830 124.614 122.820 -0.061 0.000 2.353 135 A HA 0.193 4.482 4.320 -0.052 0.000 0.299 135 A C -1.499 176.034 177.584 -0.086 0.000 1.089 135 A CA -1.006 50.988 52.037 -0.072 0.000 0.736 135 A CB 2.762 21.697 19.000 -0.108 0.000 1.195 135 A HN -0.028 7.977 8.150 -0.067 0.105 0.447 136 D N 1.772 122.134 120.400 -0.062 0.000 2.501 136 D HA 0.075 4.697 4.640 -0.074 -0.026 0.226 136 D C -1.327 174.943 176.300 -0.050 0.000 1.198 136 D CA -0.174 53.792 54.000 -0.058 0.000 0.830 136 D CB 0.642 41.422 40.800 -0.034 0.000 1.014 136 D HN 0.365 8.708 8.370 -0.045 0.000 0.496 137 T N -6.938 107.577 114.554 -0.065 0.000 2.942 137 T HA 0.266 4.634 4.350 0.030 0.000 0.327 137 T C -0.623 174.067 174.700 -0.017 0.000 1.360 137 T CA -1.414 60.682 62.100 -0.006 0.000 1.055 137 T CB 2.843 71.730 68.868 0.032 0.000 1.261 137 T HN -0.879 7.223 8.240 -0.089 0.084 0.485 138 F N 3.544 123.528 119.950 0.056 0.000 2.325 138 F HA -0.082 4.504 4.527 0.098 0.000 0.299 138 F C 1.239 177.141 175.800 0.170 0.000 1.090 138 F CA 3.786 61.862 58.000 0.126 0.000 1.392 138 F CB 0.292 39.408 39.000 0.194 0.000 1.053 138 F HN 0.451 8.952 8.300 0.336 0.000 0.521 139 R N -1.713 118.956 120.500 0.281 0.000 2.153 139 R HA -0.602 3.869 4.340 0.218 0.000 0.252 139 R C 1.846 178.261 176.300 0.191 0.000 1.158 139 R CA 3.926 60.147 56.100 0.202 0.000 0.975 139 R CB -0.541 29.823 30.300 0.106 0.000 0.871 139 R HN -0.350 8.040 8.270 0.240 0.024 0.450 140 K N -1.253 119.223 120.400 0.127 0.000 1.973 140 K HA -0.318 4.056 4.320 0.090 0.000 0.210 140 K C 1.778 178.438 176.600 0.101 0.000 1.045 140 K CA 3.357 59.694 56.287 0.083 0.000 0.937 140 K CB -0.238 32.272 32.500 0.016 0.000 0.721 140 K HN -0.703 7.485 8.250 0.101 0.122 0.438 141 L N -1.140 120.116 121.223 0.054 0.000 2.010 141 L HA -0.436 3.889 4.340 -0.025 0.000 0.219 141 L C 2.321 179.228 176.870 0.060 0.000 1.077 141 L CA 3.400 58.240 54.840 -0.001 0.000 0.773 141 L CB -0.582 41.420 42.059 -0.096 0.000 0.892 141 L HN -0.407 7.825 8.230 0.005 0.000 0.436 142 F N -2.149 117.913 119.950 0.186 0.000 2.102 142 F HA -0.409 4.257 4.527 0.231 0.000 0.298 142 F C 2.355 178.271 175.800 0.194 0.000 1.105 142 F CA 3.837 61.955 58.000 0.197 0.000 1.239 142 F CB -0.433 38.658 39.000 0.152 0.000 0.991 142 F HN -0.607 7.937 8.300 0.407 0.000 0.474 143 R N -2.027 118.665 120.500 0.320 0.000 2.081 143 R HA -0.303 4.352 4.340 0.193 -0.199 0.235 143 R C 2.560 178.964 176.300 0.173 0.000 1.131 143 R CA 2.190 58.411 56.100 0.202 0.000 0.960 143 R CB -0.641 29.745 30.300 0.142 0.000 0.856 143 R HN -0.640 7.820 8.270 0.316 0.000 0.436 144 V N 1.144 121.158 119.914 0.166 0.000 2.237 144 V HA -0.438 3.754 4.120 0.121 0.000 0.245 144 V C 1.468 177.688 176.094 0.211 0.000 1.046 144 V CA 4.586 66.973 62.300 0.145 0.000 1.007 144 V CB -0.107 31.770 31.823 0.090 0.000 0.638 144 V HN 0.583 8.865 8.190 0.166 0.008 0.445 145 Y N -1.717 118.667 120.300 0.140 0.000 2.538 145 Y HA -0.406 4.344 4.550 0.334 0.000 0.287 145 Y C 0.684 176.688 175.900 0.173 0.000 1.157 145 Y CA 2.694 60.908 58.100 0.191 0.000 1.338 145 Y CB -0.317 38.193 38.460 0.082 0.000 0.970 145 Y HN 0.519 8.804 8.280 0.291 0.169 0.564 146 S N -1.277 114.483 115.700 0.099 0.000 2.384 146 S HA -0.059 4.397 4.470 -0.024 0.000 0.217 146 S C 1.507 176.086 174.600 -0.035 0.000 1.041 146 S CA 2.062 60.278 58.200 0.027 0.000 0.948 146 S CB 0.887 64.151 63.200 0.107 0.000 0.872 146 S HN -0.436 7.744 8.310 0.182 0.240 0.512 147 N N 1.971 120.687 118.700 0.027 0.000 2.188 147 N HA -0.263 4.470 4.740 -0.012 0.000 0.184 147 N C 2.189 177.711 175.510 0.019 0.000 1.018 147 N CA 3.423 56.485 53.050 0.020 0.000 0.858 147 N CB 0.293 38.808 38.487 0.047 0.000 0.989 147 N HN -0.316 8.107 8.380 0.072 0.000 0.426 148 F N 0.923 120.824 119.950 -0.081 0.000 2.043 148 F HA -0.388 4.109 4.527 -0.051 0.000 0.297 148 F C 1.702 177.432 175.800 -0.117 0.000 1.118 148 F CA 3.492 61.439 58.000 -0.088 0.000 1.202 148 F CB -0.011 38.934 39.000 -0.090 0.000 0.965 148 F HN 0.460 8.755 8.300 0.177 0.111 0.482 149 L N -3.268 117.440 121.223 -0.858 0.000 2.042 149 L HA -0.335 3.268 4.340 -1.228 0.000 0.210 149 L C 2.083 178.715 176.870 -0.397 0.000 1.076 149 L CA 2.632 56.957 54.840 -0.858 0.000 0.749 149 L CB -2.139 39.561 42.059 -0.597 0.000 0.893 149 L HN -0.372 7.485 8.230 -0.622 0.000 0.432 150 R N -1.456 118.894 120.500 -0.250 0.000 2.241 150 R HA -0.245 4.010 4.340 -0.143 0.000 0.224 150 R C 1.650 177.871 176.300 -0.131 0.000 1.101 150 R CA 2.571 58.582 56.100 -0.148 0.000 0.995 150 R CB -0.494 29.749 30.300 -0.094 0.000 0.870 150 R HN -0.504 7.548 8.270 -0.235 0.078 0.463 151 G N -1.559 107.154 108.800 -0.145 0.000 2.620 151 G HA2 -0.022 3.877 3.960 -0.102 0.000 0.200 151 G HA3 -0.022 3.922 3.960 -0.065 -0.023 0.200 151 G C 0.220 174.969 174.900 -0.252 0.000 1.710 151 G CA 0.646 45.668 45.100 -0.130 0.000 0.919 151 G HN -0.311 7.686 8.290 -0.171 0.191 0.455 152 K N 1.702 121.956 120.400 -0.244 0.000 2.113 152 K HA -0.391 3.506 4.320 -0.705 0.000 0.208 152 K C 2.460 178.953 176.600 -0.179 0.000 1.047 152 K CA 3.138 59.252 56.287 -0.289 0.000 0.928 152 K CB -0.504 32.053 32.500 0.095 0.000 0.716 152 K HN -0.509 7.687 8.250 -0.090 0.000 0.446 153 L N 0.606 121.692 121.223 -0.229 0.000 1.989 153 L HA -0.341 3.948 4.340 -0.085 0.000 0.211 153 L C 1.750 178.567 176.870 -0.088 0.000 1.071 153 L CA 3.084 57.831 54.840 -0.155 0.000 0.749 153 L CB -1.188 40.742 42.059 -0.216 0.000 0.890 153 L HN -0.624 7.382 8.230 -0.342 0.018 0.431 154 K N -1.555 118.768 120.400 -0.128 0.000 2.020 154 K HA -0.402 3.887 4.320 -0.052 0.000 0.212 154 K C 2.720 179.266 176.600 -0.090 0.000 1.050 154 K CA 3.470 59.711 56.287 -0.076 0.000 0.929 154 K CB -0.258 32.215 32.500 -0.044 0.000 0.714 154 K HN -0.661 7.488 8.250 -0.168 0.000 0.443 155 L N -2.028 119.053 121.223 -0.237 0.000 1.990 155 L HA -0.460 3.632 4.340 -0.413 0.000 0.213 155 L C 2.195 179.014 176.870 -0.085 0.000 1.072 155 L CA 3.101 57.713 54.840 -0.380 0.000 0.755 155 L CB -0.847 40.575 42.059 -1.061 0.000 0.889 155 L HN -0.529 7.521 8.230 -0.301 0.000 0.432 156 Y N 0.004 120.264 120.300 -0.066 0.000 2.097 156 Y HA -0.381 4.439 4.550 0.130 -0.192 0.282 156 Y C 2.523 178.431 175.900 0.012 0.000 1.152 156 Y CA 3.047 61.179 58.100 0.053 0.000 1.136 156 Y CB -0.073 38.427 38.460 0.066 0.000 0.975 156 Y HN 0.593 8.806 8.280 0.071 0.110 0.498 157 T N 1.429 116.138 114.554 0.259 0.000 2.699 157 T HA -0.516 3.957 4.350 0.206 0.000 0.268 157 T C 2.395 177.137 174.700 0.071 0.000 1.036 157 T CA 4.872 67.060 62.100 0.147 0.000 1.147 157 T CB -0.860 68.037 68.868 0.049 0.000 0.862 157 T HN 0.342 8.710 8.240 0.213 0.000 0.446 158 G N 0.579 109.391 108.800 0.020 0.000 2.476 158 G HA2 -0.354 3.612 3.960 0.011 0.000 0.218 158 G HA3 -0.354 3.578 3.960 -0.047 0.000 0.218 158 G C 1.007 175.900 174.900 -0.012 0.000 1.164 158 G CA 2.352 47.446 45.100 -0.009 0.000 0.768 158 G HN 0.506 8.701 8.290 0.003 0.096 0.560 159 E N 1.506 121.685 120.200 -0.035 0.000 2.152 159 E HA -0.147 4.174 4.350 -0.047 0.000 0.192 159 E C 1.745 178.332 176.600 -0.023 0.000 0.983 159 E CA 2.313 58.675 56.400 -0.062 0.000 0.818 159 E CB -0.310 29.295 29.700 -0.158 0.000 0.758 159 E HN -0.647 7.605 8.360 -0.044 0.082 0.467 160 A N -0.783 122.061 122.820 0.041 0.000 1.883 160 A HA -0.188 4.209 4.320 0.130 0.000 0.217 160 A C 2.170 179.795 177.584 0.067 0.000 1.186 160 A CA 2.908 55.017 52.037 0.120 0.000 0.624 160 A CB -0.373 18.762 19.000 0.224 0.000 0.822 160 A HN 0.143 8.131 8.150 0.062 0.199 0.444 161 c N -1.778 116.852 118.600 0.050 0.000 2.543 161 c HA -0.214 4.376 4.570 0.034 0.000 0.281 161 c C 0.300 174.402 174.090 0.021 0.000 1.276 161 c CA 2.142 58.490 56.329 0.032 0.000 1.700 161 c CB -0.544 41.981 42.510 0.025 0.000 2.093 161 c HN 0.011 8.168 8.230 0.054 0.106 0.488 162 R N -2.788 117.720 120.500 0.014 0.000 3.569 162 R HA -0.405 3.970 4.340 0.006 -0.031 0.260 162 R C -0.584 175.723 176.300 0.011 0.000 1.078 162 R CA 1.946 58.050 56.100 0.008 0.000 0.716 162 R CB -2.705 27.595 30.300 -0.000 0.000 1.088 162 R HN 0.450 8.625 8.270 0.014 0.103 0.473 163 T N -7.824 106.738 114.554 0.014 0.000 3.172 163 T HA 0.067 4.424 4.350 0.012 0.000 0.261 163 T C 0.201 174.909 174.700 0.013 0.000 0.854 163 T CA -0.123 61.984 62.100 0.013 0.000 0.848 163 T CB 1.345 70.221 68.868 0.012 0.000 1.267 163 T HN -0.374 7.814 8.240 0.015 0.061 0.581 164 G N 5.074 113.882 108.800 0.014 0.000 2.672 164 G HA2 -0.515 3.451 3.960 0.011 0.000 0.332 164 G HA3 -0.515 3.452 3.960 0.013 0.000 0.332 164 G C -1.200 173.705 174.900 0.009 0.000 1.213 164 G CA 1.689 46.796 45.100 0.012 0.000 0.980 164 G HN 0.295 8.594 8.290 0.015 0.000 0.548 165 D N 3.807 124.212 120.400 0.008 0.000 2.997 165 D HA 0.193 4.837 4.640 0.006 0.000 0.362 165 D C -0.202 176.101 176.300 0.006 0.000 1.298 165 D CA -0.585 53.418 54.000 0.006 0.000 0.756 165 D CB 0.293 41.095 40.800 0.004 0.000 1.216 165 D HN 0.020 8.395 8.370 0.009 0.000 0.496 166 R N 0.000 120.505 120.500 0.008 0.000 2.786 166 R HA 0.000 4.344 4.340 0.007 0.000 0.208 166 R CA 0.000 56.104 56.100 0.007 0.000 0.921 166 R CB 0.000 30.305 30.300 0.008 0.000 0.687 166 R HN 0.000 8.275 8.270 0.008 0.000 0.535