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 1tvi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRILGEGKG SKLLENLKEK LEEIVKKEIG DVHVNVILVS EDEIKELNQQ DATA SEQUENCE FRGQDRPTDV LTFPLMEEDV YGEIYVCPLI VEENAREFNN TFEKELLEVV DATA SEQUENCE IHGILHLAGY DHEFEDKNSK EMFEKQKKYV EEVWGEWRSN PSEDSDPGKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.371 4.480 -0.182 0.000 0.227 1 M C 0.000 176.120 176.300 -0.299 0.000 1.140 1 M CA 0.000 55.172 55.300 -0.213 0.000 0.988 1 M CB 0.000 32.468 32.600 -0.220 0.000 1.302 2 I N 0.437 120.884 120.570 -0.205 0.000 2.460 2 I HA 0.094 4.124 4.170 -0.233 0.000 0.298 2 I C -1.521 174.498 176.117 -0.164 0.000 0.989 2 I CA -0.949 60.235 61.300 -0.192 0.000 1.173 2 I CB 1.485 39.397 38.000 -0.146 0.000 1.338 2 I HN -0.303 7.816 8.210 -0.153 0.000 0.456 3 R N 5.732 126.137 120.500 -0.158 0.000 2.221 3 R HA 0.336 4.614 4.340 -0.102 0.000 0.327 3 R C -1.468 174.757 176.300 -0.125 0.000 1.033 3 R CA -0.757 55.270 56.100 -0.121 0.000 0.887 3 R CB 0.977 31.215 30.300 -0.103 0.000 1.057 3 R HN -0.078 8.090 8.270 -0.169 0.000 0.455 4 I N 4.076 124.586 120.570 -0.100 0.000 2.354 4 I HA 0.244 4.345 4.170 -0.115 0.000 0.292 4 I C -0.474 175.587 176.117 -0.094 0.000 0.989 4 I CA -0.837 60.406 61.300 -0.096 0.000 1.188 4 I CB 0.603 38.562 38.000 -0.068 0.000 1.342 4 I HN 0.260 8.420 8.210 -0.083 0.000 0.457 5 L N 2.527 123.680 121.223 -0.116 0.000 2.409 5 L HA 0.712 5.006 4.340 -0.077 0.000 0.255 5 L C -1.191 175.621 176.870 -0.097 0.000 1.027 5 L CA -1.034 53.741 54.840 -0.109 0.000 0.834 5 L CB 3.514 45.486 42.059 -0.144 0.000 1.426 5 L HN 0.695 8.843 8.230 -0.137 0.000 0.411 6 G N -1.720 107.043 108.800 -0.061 0.000 2.508 6 G HA2 -0.226 3.729 3.960 -0.009 0.000 0.220 6 G HA3 -0.226 3.895 3.960 -0.036 -0.182 0.220 6 G C -1.984 172.907 174.900 -0.014 0.000 1.287 6 G CA -0.454 44.628 45.100 -0.030 0.000 0.916 6 G HN 0.279 8.539 8.290 -0.050 0.000 0.574 7 E N -0.901 119.298 120.200 -0.002 0.000 2.378 7 E HA 0.133 4.483 4.350 -0.000 0.000 0.283 7 E C -2.009 174.596 176.600 0.008 0.000 0.979 7 E CA -1.396 55.006 56.400 0.003 0.000 0.795 7 E CB 2.961 32.663 29.700 0.004 0.000 1.221 7 E HN 0.630 8.886 8.360 0.005 0.107 0.428 8 G N -0.836 107.970 108.800 0.010 0.000 2.351 8 G HA2 -0.204 3.759 3.960 0.004 0.000 0.472 8 G HA3 -0.204 3.760 3.960 0.005 0.000 0.472 8 G C -2.373 172.542 174.900 0.026 0.000 1.570 8 G CA -0.686 44.419 45.100 0.010 0.000 0.921 8 G HN -0.114 8.183 8.290 0.012 0.000 0.674 9 K N 2.533 122.949 120.400 0.026 0.000 2.321 9 K HA -0.268 4.107 4.320 0.092 0.000 0.266 9 K C -0.364 176.316 176.600 0.135 0.000 1.215 9 K CA 1.087 57.419 56.287 0.075 0.000 1.225 9 K CB -0.207 32.317 32.500 0.042 0.000 0.827 9 K HN 0.220 8.472 8.250 0.004 0.000 0.478 10 G N 3.516 112.402 108.800 0.142 0.000 4.073 10 G HA2 -0.106 3.977 3.960 0.204 0.000 0.183 10 G HA3 -0.106 3.912 3.960 0.095 0.000 0.183 10 G C -0.184 174.753 174.900 0.062 0.000 0.873 10 G CA 0.748 45.925 45.100 0.130 0.000 0.937 10 G HN -0.185 8.176 8.290 0.118 0.000 0.344 11 S N 1.902 117.628 115.700 0.044 0.000 2.348 11 S HA -0.260 4.207 4.470 -0.004 0.000 0.221 11 S C 1.327 175.954 174.600 0.046 0.000 1.033 11 S CA 3.111 61.323 58.200 0.020 0.000 1.010 11 S CB -0.478 62.727 63.200 0.009 0.000 0.891 11 S HN -0.541 7.796 8.310 0.044 0.000 0.442 12 K N 0.011 120.455 120.400 0.074 0.000 2.103 12 K HA -0.255 4.109 4.320 0.073 0.000 0.207 12 K C 1.880 178.575 176.600 0.158 0.000 1.048 12 K CA 3.390 59.735 56.287 0.097 0.000 0.930 12 K CB -0.527 32.030 32.500 0.095 0.000 0.716 12 K HN 0.329 8.623 8.250 0.073 0.000 0.444 13 L N -3.385 117.956 121.223 0.196 0.000 2.217 13 L HA -0.085 4.603 4.340 0.581 0.000 0.211 13 L C 1.706 178.630 176.870 0.090 0.000 1.107 13 L CA 2.676 57.699 54.840 0.305 0.000 0.783 13 L CB -0.325 41.889 42.059 0.258 0.000 0.919 13 L HN -0.577 7.664 8.230 0.169 0.090 0.442 14 L N -0.246 120.981 121.223 0.007 0.000 2.023 14 L HA -0.239 4.015 4.340 -0.143 0.000 0.205 14 L C 2.537 179.405 176.870 -0.005 0.000 1.073 14 L CA 2.664 57.469 54.840 -0.059 0.000 0.745 14 L CB -1.100 40.918 42.059 -0.067 0.000 0.900 14 L HN 0.019 8.028 8.230 0.030 0.239 0.435 15 E N -2.380 117.836 120.200 0.027 0.000 2.273 15 E HA -0.449 3.906 4.350 0.008 0.000 0.198 15 E C 2.288 178.931 176.600 0.071 0.000 1.002 15 E CA 2.800 59.220 56.400 0.034 0.000 0.828 15 E CB -0.496 29.224 29.700 0.034 0.000 0.747 15 E HN 0.747 9.010 8.360 0.031 0.116 0.491 16 N N -1.546 117.237 118.700 0.139 0.000 2.109 16 N HA -0.133 4.704 4.740 0.161 0.000 0.188 16 N C 0.820 176.453 175.510 0.204 0.000 1.034 16 N CA 2.372 55.559 53.050 0.228 0.000 0.846 16 N CB 0.266 39.047 38.487 0.489 0.000 1.010 16 N HN -0.477 7.833 8.380 0.154 0.163 0.425 17 L N -6.928 114.374 121.223 0.133 0.000 3.034 17 L HA 0.495 4.893 4.340 0.098 0.000 0.245 17 L C -0.206 176.650 176.870 -0.023 0.000 1.295 17 L CA -1.931 52.934 54.840 0.042 0.000 1.068 17 L CB -1.837 40.171 42.059 -0.085 0.000 1.426 17 L HN -0.430 7.774 8.230 0.079 0.074 0.531 18 K N 2.080 122.476 120.400 -0.006 0.000 1.984 18 K HA -0.370 3.914 4.320 -0.060 0.000 0.209 18 K C 1.630 178.209 176.600 -0.035 0.000 1.046 18 K CA 4.081 60.347 56.287 -0.034 0.000 0.934 18 K CB -0.232 32.253 32.500 -0.025 0.000 0.717 18 K HN -0.669 7.437 8.250 0.026 0.160 0.438 19 E N -1.821 118.371 120.200 -0.014 0.000 2.160 19 E HA -0.331 4.002 4.350 -0.027 0.000 0.195 19 E C 2.342 178.933 176.600 -0.014 0.000 0.991 19 E CA 2.888 59.279 56.400 -0.014 0.000 0.810 19 E CB -0.688 29.013 29.700 0.001 0.000 0.742 19 E HN 0.335 8.696 8.360 0.002 0.000 0.466 20 K N -1.964 118.434 120.400 -0.004 0.000 2.063 20 K HA -0.258 4.070 4.320 0.014 0.000 0.208 20 K C 2.239 178.822 176.600 -0.028 0.000 1.048 20 K CA 2.745 59.033 56.287 0.001 0.000 0.928 20 K CB -0.627 31.886 32.500 0.021 0.000 0.713 20 K HN 0.153 8.296 8.250 0.006 0.110 0.442 21 L N -2.057 119.132 121.223 -0.056 0.000 2.179 21 L HA -0.278 4.004 4.340 -0.097 0.000 0.208 21 L C 1.657 178.469 176.870 -0.097 0.000 1.096 21 L CA 2.861 57.646 54.840 -0.091 0.000 0.779 21 L CB -0.062 41.932 42.059 -0.108 0.000 0.922 21 L HN -0.426 7.671 8.230 -0.057 0.099 0.443 22 E N -1.088 119.067 120.200 -0.076 0.000 2.267 22 E HA -0.398 3.898 4.350 -0.090 0.000 0.197 22 E C 2.818 179.381 176.600 -0.062 0.000 0.998 22 E CA 3.232 59.589 56.400 -0.073 0.000 0.830 22 E CB -0.673 28.993 29.700 -0.057 0.000 0.751 22 E HN 0.017 8.245 8.360 -0.063 0.094 0.491 23 E N -1.267 118.902 120.200 -0.051 0.000 2.033 23 E HA -0.285 4.048 4.350 -0.028 0.000 0.189 23 E C 2.340 178.906 176.600 -0.057 0.000 0.979 23 E CA 3.016 59.395 56.400 -0.035 0.000 0.802 23 E CB -0.123 29.571 29.700 -0.010 0.000 0.763 23 E HN -0.586 7.584 8.360 -0.047 0.162 0.449 24 I N -2.193 118.318 120.570 -0.099 0.000 2.179 24 I HA -0.449 3.651 4.170 -0.118 0.000 0.242 24 I C 1.649 177.643 176.117 -0.206 0.000 1.088 24 I CA 3.724 64.906 61.300 -0.196 0.000 1.357 24 I CB -0.478 37.284 38.000 -0.398 0.000 1.051 24 I HN -1.021 7.133 8.210 -0.095 0.000 0.409 25 V N 0.762 120.569 119.914 -0.178 0.000 2.343 25 V HA -0.567 3.455 4.120 -0.163 0.000 0.247 25 V C 1.232 177.273 176.094 -0.088 0.000 1.051 25 V CA 4.702 66.918 62.300 -0.141 0.000 1.036 25 V CB -0.215 31.532 31.823 -0.127 0.000 0.654 25 V HN 0.454 8.544 8.190 -0.166 0.000 0.451 26 K N -1.351 119.007 120.400 -0.070 0.000 2.097 26 K HA -0.303 4.053 4.320 -0.037 -0.058 0.205 26 K C 2.137 178.719 176.600 -0.031 0.000 1.050 26 K CA 2.797 59.059 56.287 -0.042 0.000 0.938 26 K CB -0.276 32.204 32.500 -0.033 0.000 0.718 26 K HN -0.361 7.650 8.250 -0.076 0.193 0.442 27 K N -1.057 119.323 120.400 -0.034 0.000 1.978 27 K HA -0.309 4.011 4.320 -0.000 0.000 0.214 27 K C 2.330 178.925 176.600 -0.008 0.000 1.049 27 K CA 2.798 59.078 56.287 -0.010 0.000 0.939 27 K CB -0.057 32.448 32.500 0.008 0.000 0.721 27 K HN 0.014 8.033 8.250 -0.049 0.201 0.441 28 E N -2.349 117.835 120.200 -0.027 0.000 2.055 28 E HA -0.256 4.100 4.350 0.009 0.000 0.209 28 E C 1.102 177.694 176.600 -0.014 0.000 1.036 28 E CA 2.860 59.250 56.400 -0.018 0.000 0.849 28 E CB 0.259 29.930 29.700 -0.048 0.000 0.767 28 E HN -0.423 7.901 8.360 -0.060 0.000 0.461 29 I N -5.385 115.170 120.570 -0.024 0.000 3.903 29 I HA 0.033 4.197 4.170 -0.010 0.000 0.270 29 I C -0.869 175.239 176.117 -0.016 0.000 1.104 29 I CA 0.659 61.949 61.300 -0.016 0.000 1.349 29 I CB 3.140 41.130 38.000 -0.017 0.000 1.793 29 I HN -0.313 7.875 8.210 -0.036 0.000 0.407 30 G N 1.699 110.486 108.800 -0.022 0.000 2.427 30 G HA2 -0.273 3.727 3.960 -0.031 0.000 0.193 30 G HA3 -0.273 3.677 3.960 -0.016 0.000 0.193 30 G C -1.805 173.096 174.900 0.001 0.000 1.086 30 G CA 0.065 45.154 45.100 -0.018 0.000 0.818 30 G HN -0.425 7.848 8.290 -0.028 0.000 0.490 31 D N -1.781 118.627 120.400 0.014 0.000 3.784 31 D HA 0.189 4.879 4.640 0.083 0.000 0.261 31 D C -1.406 174.954 176.300 0.099 0.000 1.391 31 D CA 0.223 54.257 54.000 0.057 0.000 0.797 31 D CB 0.626 41.441 40.800 0.024 0.000 1.391 31 D HN -0.169 8.203 8.370 0.002 0.000 0.734 32 V N -0.990 118.993 119.914 0.116 0.000 3.046 32 V HA 0.135 4.365 4.120 0.183 0.000 0.316 32 V C -1.696 174.533 176.094 0.225 0.000 1.104 32 V CA -1.559 60.831 62.300 0.150 0.000 1.006 32 V CB 3.314 35.155 31.823 0.030 0.000 1.058 32 V HN -0.520 7.702 8.190 0.052 0.000 0.440 33 H N 2.524 121.634 119.070 0.067 0.000 3.177 33 H HA 0.294 4.841 4.556 -0.014 0.000 0.314 33 H C -1.332 173.956 175.328 -0.068 0.000 1.059 33 H CA -0.615 55.448 56.048 0.024 0.000 1.515 33 H CB 1.971 31.796 29.762 0.106 0.000 1.672 33 H HN 0.340 8.801 8.280 0.302 0.000 0.514 34 V N 6.712 126.585 119.914 -0.068 0.000 2.328 34 V HA 0.125 4.172 4.120 -0.123 0.000 0.278 34 V C -1.600 174.393 176.094 -0.168 0.000 1.021 34 V CA -1.047 61.179 62.300 -0.123 0.000 0.838 34 V CB 1.525 33.272 31.823 -0.127 0.000 0.999 34 V HN 0.481 8.598 8.190 -0.123 0.000 0.447 35 N N 9.093 127.659 118.700 -0.224 0.000 2.420 35 N HA 0.271 5.083 4.740 -0.211 -0.198 0.249 35 N C -0.913 174.410 175.510 -0.310 0.000 1.033 35 N CA -0.470 52.420 53.050 -0.266 0.000 0.944 35 N CB 0.643 38.929 38.487 -0.334 0.000 1.113 35 N HN 0.181 8.409 8.380 -0.254 0.000 0.502 36 V N 0.275 120.039 119.914 -0.250 0.000 2.481 36 V HA 0.938 5.122 4.120 -0.266 -0.223 0.286 36 V C -1.616 174.305 176.094 -0.289 0.000 1.042 36 V CA -2.302 59.853 62.300 -0.242 0.000 0.928 36 V CB 1.699 33.431 31.823 -0.152 0.000 0.986 36 V HN 0.508 8.576 8.190 -0.204 0.000 0.462 37 I N 5.984 126.326 120.570 -0.380 0.000 2.359 37 I HA 0.338 4.448 4.170 -0.281 -0.108 0.284 37 I C -0.665 175.386 176.117 -0.110 0.000 1.018 37 I CA -1.750 59.327 61.300 -0.372 0.000 1.173 37 I CB 0.591 38.022 38.000 -0.949 0.000 1.326 37 I HN 0.863 8.738 8.210 -0.386 0.103 0.462 38 L N 8.439 129.628 121.223 -0.056 0.000 2.369 38 L HA 0.202 4.674 4.340 0.014 -0.123 0.279 38 L C -0.454 176.438 176.870 0.037 0.000 1.108 38 L CA 0.036 54.877 54.840 0.002 0.000 0.852 38 L CB -0.375 41.682 42.059 -0.003 0.000 1.169 38 L HN 0.561 8.746 8.230 -0.076 0.000 0.452 39 V N -1.499 118.451 119.914 0.061 0.000 2.808 39 V HA 0.571 4.719 4.120 0.046 0.000 0.308 39 V C -1.780 174.334 176.094 0.033 0.000 1.099 39 V CA -2.404 59.934 62.300 0.063 0.000 0.920 39 V CB 3.105 35.000 31.823 0.120 0.000 1.014 39 V HN 0.593 8.820 8.190 0.062 0.000 0.425 40 S N 5.003 120.710 115.700 0.012 0.000 2.602 40 S HA -0.082 4.377 4.470 -0.018 0.000 0.257 40 S C 0.998 175.593 174.600 -0.007 0.000 1.250 40 S CA -0.413 57.782 58.200 -0.008 0.000 0.986 40 S CB 0.946 64.136 63.200 -0.016 0.000 1.040 40 S HN 0.184 8.501 8.310 0.011 0.000 0.562 41 E N 0.381 120.570 120.200 -0.018 0.000 2.028 41 E HA -0.355 3.986 4.350 -0.014 0.000 0.191 41 E C 1.975 178.565 176.600 -0.017 0.000 0.988 41 E CA 3.339 59.728 56.400 -0.018 0.000 0.799 41 E CB -0.150 29.536 29.700 -0.023 0.000 0.755 41 E HN 0.480 8.825 8.360 -0.025 0.000 0.447 42 D N 0.142 120.531 120.400 -0.018 0.000 2.117 42 D HA -0.266 4.360 4.640 -0.023 0.000 0.198 42 D C 2.074 178.360 176.300 -0.023 0.000 0.982 42 D CA 3.081 57.068 54.000 -0.021 0.000 0.828 42 D CB -0.334 40.454 40.800 -0.019 0.000 0.967 42 D HN -0.494 7.864 8.370 -0.019 0.000 0.464 43 E N -0.959 119.233 120.200 -0.015 0.000 2.118 43 E HA -0.352 3.987 4.350 -0.018 0.000 0.195 43 E C 2.701 179.291 176.600 -0.017 0.000 0.992 43 E CA 3.066 59.460 56.400 -0.010 0.000 0.804 43 E CB -0.095 29.609 29.700 0.008 0.000 0.741 43 E HN -0.547 7.806 8.360 -0.011 0.000 0.458 44 I N -0.036 120.528 120.570 -0.010 0.000 2.584 44 I HA -0.259 3.896 4.170 -0.024 0.000 0.255 44 I C 1.035 177.124 176.117 -0.047 0.000 1.145 44 I CA 2.225 63.515 61.300 -0.018 0.000 1.462 44 I CB 0.220 38.226 38.000 0.011 0.000 1.102 44 I HN -0.104 7.912 8.210 -0.004 0.191 0.433 45 K N 0.812 121.189 120.400 -0.038 0.000 2.059 45 K HA -0.443 3.855 4.320 -0.037 0.000 0.212 45 K C 2.296 178.857 176.600 -0.064 0.000 1.050 45 K CA 3.636 59.897 56.287 -0.042 0.000 0.927 45 K CB -0.546 31.934 32.500 -0.033 0.000 0.714 45 K HN 0.212 8.235 8.250 -0.028 0.210 0.447 46 E N -1.505 118.650 120.200 -0.075 0.000 2.051 46 E HA -0.218 4.077 4.350 -0.092 0.000 0.189 46 E C 2.100 178.596 176.600 -0.174 0.000 0.979 46 E CA 2.667 59.004 56.400 -0.104 0.000 0.803 46 E CB 0.039 29.686 29.700 -0.089 0.000 0.761 46 E HN -0.477 7.852 8.360 -0.063 -0.007 0.451 47 L N 0.603 121.713 121.223 -0.188 0.000 2.137 47 L HA -0.390 3.688 4.340 -0.437 0.000 0.213 47 L C 2.010 178.659 176.870 -0.368 0.000 1.085 47 L CA 3.018 57.665 54.840 -0.322 0.000 0.760 47 L CB -0.655 41.272 42.059 -0.220 0.000 0.893 47 L HN -0.202 7.950 8.230 -0.129 0.000 0.434 48 N N -1.452 117.129 118.700 -0.197 0.000 2.080 48 N HA -0.329 4.351 4.740 -0.100 0.000 0.189 48 N C 2.056 177.496 175.510 -0.117 0.000 1.036 48 N CA 3.369 56.346 53.050 -0.121 0.000 0.846 48 N CB -0.217 38.232 38.487 -0.064 0.000 1.015 48 N HN 0.222 8.400 8.380 -0.145 0.115 0.423 49 Q N -0.320 119.405 119.800 -0.124 0.000 2.291 49 Q HA -0.225 4.212 4.340 -0.057 -0.131 0.205 49 Q C 2.685 178.599 176.000 -0.143 0.000 0.970 49 Q CA 2.966 58.711 55.803 -0.097 0.000 0.876 49 Q CB -0.407 28.285 28.738 -0.077 0.000 0.935 49 Q HN -0.466 7.657 8.270 -0.122 0.073 0.455 50 Q N -1.104 118.517 119.800 -0.299 0.000 2.297 50 Q HA -0.291 3.889 4.340 -0.267 0.000 0.208 50 Q C 0.996 176.765 176.000 -0.385 0.000 0.981 50 Q CA 2.935 58.458 55.803 -0.466 0.000 0.876 50 Q CB 0.253 28.509 28.738 -0.804 0.000 0.921 50 Q HN 0.547 8.379 8.270 -0.331 0.240 0.446 51 F N -3.969 115.945 119.950 -0.061 0.000 2.421 51 F HA 0.202 4.697 4.527 -0.053 0.000 0.270 51 F C 1.342 177.106 175.800 -0.061 0.000 0.894 51 F CA 0.300 58.260 58.000 -0.066 0.000 1.128 51 F CB 0.535 39.476 39.000 -0.098 0.000 1.011 51 F HN -0.625 7.414 8.300 -0.182 0.151 0.788 52 R N -1.259 119.315 120.500 0.124 0.000 2.189 52 R HA -0.139 4.233 4.340 0.054 0.000 0.218 52 R C 1.218 177.532 176.300 0.023 0.000 1.074 52 R CA 0.762 56.893 56.100 0.052 0.000 0.991 52 R CB 0.400 30.716 30.300 0.028 0.000 0.883 52 R HN 0.584 8.823 8.270 0.102 0.092 0.457 53 G N -1.826 106.978 108.800 0.006 0.000 2.168 53 G HA2 -0.387 3.683 3.960 -0.019 0.000 0.263 53 G HA3 -0.387 3.575 3.960 0.003 0.000 0.263 53 G C -1.544 173.347 174.900 -0.014 0.000 0.977 53 G CA 0.059 45.155 45.100 -0.007 0.000 0.659 53 G HN -0.159 7.973 8.290 -0.006 0.154 0.533 54 Q N -0.951 118.839 119.800 -0.016 0.000 2.257 54 Q HA 0.095 4.427 4.340 -0.014 0.000 0.262 54 Q C -1.668 174.317 176.000 -0.025 0.000 0.997 54 Q CA -1.468 54.326 55.803 -0.016 0.000 0.873 54 Q CB 2.128 30.861 28.738 -0.008 0.000 1.312 54 Q HN -0.865 7.336 8.270 -0.015 0.060 0.450 55 D N 2.619 123.006 120.400 -0.022 0.000 2.473 55 D HA 0.175 4.795 4.640 -0.033 0.000 0.226 55 D C -0.976 175.312 176.300 -0.020 0.000 1.089 55 D CA -0.133 53.852 54.000 -0.025 0.000 0.883 55 D CB -0.698 40.089 40.800 -0.023 0.000 1.029 55 D HN 0.053 8.413 8.370 -0.017 0.000 0.517 56 R N 3.228 123.716 120.500 -0.021 0.000 2.764 56 R HA 0.242 4.573 4.340 -0.015 0.000 0.250 56 R C -2.862 173.429 176.300 -0.015 0.000 1.122 56 R CA -2.101 53.989 56.100 -0.015 0.000 1.022 56 R CB 0.377 30.671 30.300 -0.010 0.000 1.266 56 R HN -0.493 7.761 8.270 -0.027 0.000 0.454 57 P HA 0.226 4.638 4.420 -0.013 0.000 0.276 57 P C -1.191 176.105 177.300 -0.006 0.000 1.261 57 P CA -0.516 62.577 63.100 -0.012 0.000 0.800 57 P CB 0.765 32.457 31.700 -0.013 0.000 1.066 58 T N -3.138 111.415 114.554 -0.002 0.000 2.762 58 T HA 0.159 4.508 4.350 -0.002 0.000 0.301 58 T C -0.974 173.727 174.700 0.002 0.000 1.299 58 T CA -1.784 60.317 62.100 0.002 0.000 1.005 58 T CB 2.129 71.003 68.868 0.011 0.000 1.377 58 T HN -0.633 7.606 8.240 -0.001 0.000 0.504 59 D N 0.194 120.593 120.400 -0.002 0.000 2.084 59 D HA -0.111 4.521 4.640 -0.014 0.000 0.196 59 D C -1.228 175.077 176.300 0.008 0.000 0.985 59 D CA 2.791 56.785 54.000 -0.009 0.000 0.826 59 D CB 0.751 41.535 40.800 -0.026 0.000 0.978 59 D HN 0.018 8.386 8.370 -0.003 0.000 0.456 60 V N -5.768 114.159 119.914 0.021 0.000 2.891 60 V HA 0.153 4.313 4.120 0.067 0.000 0.304 60 V C -2.550 173.598 176.094 0.089 0.000 1.171 60 V CA -1.609 60.723 62.300 0.053 0.000 0.943 60 V CB 1.968 33.808 31.823 0.028 0.000 1.037 60 V HN -0.856 7.344 8.190 0.017 0.000 0.427 61 L N 7.533 128.843 121.223 0.144 0.000 2.275 61 L HA 0.292 4.711 4.340 0.132 0.000 0.288 61 L C -1.357 175.681 176.870 0.279 0.000 1.046 61 L CA -0.315 54.631 54.840 0.176 0.000 0.805 61 L CB 2.003 44.140 42.059 0.129 0.000 1.193 61 L HN 0.153 8.483 8.230 0.168 0.000 0.426 62 T N 4.653 119.367 114.554 0.267 0.000 2.895 62 T HA 0.128 4.698 4.350 0.367 0.000 0.283 62 T C -1.245 173.676 174.700 0.368 0.000 1.014 62 T CA -0.792 61.510 62.100 0.337 0.000 1.037 62 T CB 1.893 70.969 68.868 0.347 0.000 1.006 62 T HN 0.089 8.452 8.240 0.205 0.000 0.468 63 F N 4.850 124.900 119.950 0.167 0.000 2.420 63 F HA 0.265 4.849 4.527 0.095 0.000 0.352 63 F C -1.611 174.225 175.800 0.060 0.000 1.108 63 F CA -3.402 54.662 58.000 0.108 0.000 1.162 63 F CB 0.914 39.972 39.000 0.098 0.000 1.118 63 F HN 0.028 8.612 8.300 0.473 0.000 0.510 64 P HA 0.053 4.460 4.420 -0.022 0.000 0.274 64 P C -1.739 175.492 177.300 -0.114 0.000 1.291 64 P CA -0.048 62.983 63.100 -0.116 0.000 0.815 64 P CB -0.736 30.861 31.700 -0.173 0.000 0.897 65 L N 0.389 121.601 121.223 -0.019 0.000 2.735 65 L HA 0.422 4.730 4.340 -0.054 0.000 0.258 65 L C -2.275 174.583 176.870 -0.020 0.000 0.920 65 L CA -0.121 54.712 54.840 -0.013 0.000 0.958 65 L CB 1.421 43.518 42.059 0.062 0.000 1.499 65 L HN -0.507 7.732 8.230 0.015 0.000 0.441 66 M N 4.799 124.344 119.600 -0.091 0.000 2.065 66 M HA 0.404 4.844 4.480 -0.066 0.000 0.308 66 M C -1.501 174.695 176.300 -0.173 0.000 0.939 66 M CA -0.568 54.632 55.300 -0.167 0.000 0.890 66 M CB -0.319 32.032 32.600 -0.415 0.000 1.383 66 M HN 0.337 8.560 8.290 -0.112 0.000 0.381 67 E N 2.781 122.946 120.200 -0.058 0.000 2.412 67 E HA 0.286 4.603 4.350 -0.055 0.000 0.255 67 E C -0.979 175.614 176.600 -0.011 0.000 0.933 67 E CA -1.651 54.730 56.400 -0.031 0.000 0.823 67 E CB 2.922 32.624 29.700 0.002 0.000 1.352 67 E HN -0.133 8.213 8.360 -0.023 0.000 0.406 68 E N -1.656 118.537 120.200 -0.013 0.000 2.082 68 E HA -0.432 4.000 4.350 -0.003 -0.084 0.215 68 E C 0.223 176.790 176.600 -0.055 0.000 1.048 68 E CA 3.299 59.686 56.400 -0.022 0.000 0.869 68 E CB 0.439 30.120 29.700 -0.032 0.000 0.773 68 E HN 0.291 8.640 8.360 -0.017 0.000 0.466 69 D N -6.526 113.846 120.400 -0.047 0.000 3.094 69 D HA -0.007 4.551 4.640 -0.137 0.000 0.267 69 D C -0.068 176.203 176.300 -0.048 0.000 1.542 69 D CA 0.793 54.749 54.000 -0.072 0.000 1.157 69 D CB 1.488 42.268 40.800 -0.033 0.000 1.098 69 D HN 0.152 8.509 8.370 -0.021 0.000 0.340 70 V N -1.125 118.808 119.914 0.032 0.000 5.136 70 V HA -0.053 4.102 4.120 0.058 0.000 0.124 70 V C -1.542 174.648 176.094 0.159 0.000 1.259 70 V CA 0.392 62.732 62.300 0.066 0.000 0.883 70 V CB 0.879 32.719 31.823 0.028 0.000 1.023 70 V HN -0.349 7.884 8.190 0.071 0.000 0.665 71 Y N -0.948 119.344 120.300 -0.013 0.000 3.305 71 Y HA -0.291 4.533 4.550 0.013 -0.266 0.214 71 Y C -1.116 174.783 175.900 -0.002 0.000 1.185 71 Y CA 0.716 58.814 58.100 -0.003 0.000 1.326 71 Y CB -1.444 37.008 38.460 -0.013 0.000 1.367 71 Y HN -0.339 8.031 8.280 0.149 0.000 0.588 72 G N -1.911 106.822 108.800 -0.112 0.000 2.938 72 G HA2 0.217 4.066 3.960 -0.185 0.000 0.258 72 G HA3 0.217 4.219 3.960 0.070 0.000 0.258 72 G C -2.435 172.253 174.900 -0.353 0.000 1.356 72 G CA -1.327 43.687 45.100 -0.143 0.000 1.052 72 G HN -0.252 8.000 8.290 -0.040 0.013 0.550 73 E N -1.168 118.627 120.200 -0.675 0.000 2.220 73 E HA 0.715 4.942 4.350 -0.546 -0.204 0.256 73 E C -1.422 174.720 176.600 -0.764 0.000 0.881 73 E CA -2.101 53.790 56.400 -0.848 0.000 0.766 73 E CB 1.478 30.568 29.700 -1.017 0.000 1.187 73 E HN -0.100 7.703 8.360 -0.928 0.000 0.419 74 I N -1.583 118.772 120.570 -0.357 0.000 2.525 74 I HA 0.342 4.674 4.170 0.269 0.000 0.301 74 I C -2.112 173.934 176.117 -0.119 0.000 0.992 74 I CA -1.374 59.916 61.300 -0.017 0.000 1.162 74 I CB 2.372 40.411 38.000 0.065 0.000 1.332 74 I HN 0.613 8.623 8.210 -0.333 0.000 0.458 75 Y N 2.596 122.926 120.300 0.051 0.000 2.387 75 Y HA 0.473 5.263 4.550 0.008 -0.235 0.336 75 Y C -0.204 175.724 175.900 0.046 0.000 1.067 75 Y CA -1.470 56.657 58.100 0.045 0.000 1.114 75 Y CB 1.809 40.325 38.460 0.093 0.000 1.208 75 Y HN 0.259 8.939 8.280 0.666 0.000 0.458 76 V N -0.155 119.846 119.914 0.146 0.000 3.040 76 V HA 0.290 4.472 4.120 0.104 0.000 0.312 76 V C -2.006 174.135 176.094 0.078 0.000 1.115 76 V CA -1.401 60.956 62.300 0.095 0.000 0.998 76 V CB 4.853 36.708 31.823 0.053 0.000 1.042 76 V HN 0.750 9.002 8.190 0.103 0.000 0.433 77 C N -0.013 119.319 119.300 0.052 0.000 2.660 77 C HA 0.918 5.533 4.460 0.021 -0.142 0.336 77 C C -1.642 173.342 174.990 -0.009 0.000 1.058 77 C CA -4.084 54.947 59.018 0.022 0.000 1.368 77 C CB 1.986 29.738 27.740 0.020 0.000 1.884 77 C HN 0.129 8.388 8.230 0.047 0.000 0.454 78 P HA 0.032 4.414 4.420 -0.064 0.000 0.245 78 P C 0.288 177.456 177.300 -0.220 0.000 1.212 78 P CA 0.868 63.883 63.100 -0.141 0.000 0.774 78 P CB -0.086 31.462 31.700 -0.253 0.000 0.999 79 L N -0.581 120.566 121.223 -0.127 0.000 2.023 79 L HA -0.157 4.094 4.340 -0.148 0.000 0.205 79 L C 1.445 178.265 176.870 -0.083 0.000 1.073 79 L CA 2.951 57.725 54.840 -0.110 0.000 0.745 79 L CB -0.694 41.323 42.059 -0.070 0.000 0.900 79 L HN -0.102 7.992 8.230 -0.081 0.087 0.435 80 I N -1.833 118.704 120.570 -0.054 0.000 2.406 80 I HA -0.372 3.776 4.170 -0.035 0.000 0.249 80 I C 2.239 178.333 176.117 -0.038 0.000 1.122 80 I CA 3.573 64.850 61.300 -0.038 0.000 1.431 80 I CB -0.103 37.883 38.000 -0.024 0.000 1.087 80 I HN -0.727 7.456 8.210 -0.045 0.000 0.424 81 V N 1.294 121.185 119.914 -0.039 0.000 2.255 81 V HA -0.516 3.717 4.120 -0.023 -0.128 0.247 81 V C 2.346 178.430 176.094 -0.017 0.000 1.051 81 V CA 5.111 67.400 62.300 -0.019 0.000 1.018 81 V CB -0.097 31.739 31.823 0.022 0.000 0.641 81 V HN -0.650 7.514 8.190 -0.042 0.000 0.445 82 E N -1.519 118.635 120.200 -0.076 0.000 2.085 82 E HA -0.450 3.897 4.350 -0.005 0.000 0.194 82 E C 2.226 178.811 176.600 -0.024 0.000 0.994 82 E CA 3.413 59.766 56.400 -0.079 0.000 0.801 82 E CB -0.354 29.211 29.700 -0.226 0.000 0.743 82 E HN -0.284 7.869 8.360 -0.141 0.123 0.453 83 E N -1.401 118.778 120.200 -0.035 0.000 2.130 83 E HA -0.358 3.986 4.350 -0.009 0.000 0.196 83 E C 2.188 178.799 176.600 0.017 0.000 0.998 83 E CA 3.003 59.397 56.400 -0.011 0.000 0.806 83 E CB -0.426 29.264 29.700 -0.018 0.000 0.738 83 E HN -0.378 7.873 8.360 -0.055 0.076 0.459 84 N N -1.173 117.534 118.700 0.013 0.000 2.250 84 N HA -0.168 4.596 4.740 0.039 0.000 0.181 84 N C 1.886 177.454 175.510 0.097 0.000 1.017 84 N CA 2.730 55.796 53.050 0.027 0.000 0.866 84 N CB 0.335 38.796 38.487 -0.043 0.000 0.985 84 N HN -0.515 7.743 8.380 -0.006 0.118 0.429 85 A N 0.847 123.720 122.820 0.089 0.000 2.015 85 A HA -0.264 4.191 4.320 0.226 0.000 0.219 85 A C 2.334 180.006 177.584 0.146 0.000 1.163 85 A CA 2.639 54.767 52.037 0.152 0.000 0.646 85 A CB -0.547 18.535 19.000 0.137 0.000 0.806 85 A HN 0.277 8.370 8.150 0.052 0.088 0.448 86 R N -2.096 118.462 120.500 0.096 0.000 2.080 86 R HA -0.353 4.030 4.340 0.071 0.000 0.236 86 R C 2.375 178.727 176.300 0.086 0.000 1.137 86 R CA 3.426 59.571 56.100 0.074 0.000 0.943 86 R CB -0.080 30.246 30.300 0.044 0.000 0.846 86 R HN 0.333 8.424 8.270 0.071 0.222 0.431 87 E N -2.599 117.663 120.200 0.105 0.000 2.112 87 E HA -0.133 4.258 4.350 0.068 0.000 0.190 87 E C 1.460 178.142 176.600 0.137 0.000 0.979 87 E CA 1.999 58.462 56.400 0.105 0.000 0.814 87 E CB -0.084 29.679 29.700 0.105 0.000 0.762 87 E HN -0.800 7.623 8.360 0.106 0.000 0.460 88 F N -0.106 119.860 119.950 0.026 0.000 2.804 88 F HA 0.022 4.567 4.527 0.031 0.000 0.303 88 F C -1.320 174.504 175.800 0.040 0.000 1.154 88 F CA 0.173 58.192 58.000 0.032 0.000 1.401 88 F CB 0.038 39.057 39.000 0.031 0.000 1.106 88 F HN -0.003 8.375 8.300 0.318 0.113 0.568 89 N N -1.480 117.296 118.700 0.127 0.000 2.693 89 N HA -0.460 4.379 4.740 0.095 -0.042 0.250 89 N C -1.317 174.276 175.510 0.139 0.000 1.033 89 N CA 1.006 54.110 53.050 0.091 0.000 0.747 89 N CB -0.822 37.678 38.487 0.022 0.000 0.964 89 N HN -0.709 7.544 8.380 0.127 0.203 0.540 90 N N -3.303 115.534 118.700 0.229 0.000 2.463 90 N HA 0.006 4.887 4.740 0.236 0.000 0.270 90 N C -0.292 175.306 175.510 0.147 0.000 1.205 90 N CA 0.100 53.292 53.050 0.237 0.000 0.974 90 N CB 1.574 40.239 38.487 0.296 0.000 1.197 90 N HN -0.602 7.816 8.380 0.266 0.122 0.504 91 T N -0.081 114.518 114.554 0.075 0.000 2.863 91 T HA 0.018 4.422 4.350 0.090 0.000 0.299 91 T C 0.672 175.330 174.700 -0.070 0.000 0.973 91 T CA -0.801 61.296 62.100 -0.004 0.000 0.994 91 T CB -0.302 68.496 68.868 -0.117 0.000 0.961 91 T HN -0.100 8.176 8.240 0.061 0.000 0.552 92 F N 7.128 127.048 119.950 -0.050 0.000 2.214 92 F HA -0.535 3.947 4.527 -0.076 0.000 0.302 92 F C -0.100 175.611 175.800 -0.148 0.000 1.063 92 F CA 2.951 60.911 58.000 -0.066 0.000 1.319 92 F CB 0.064 39.063 39.000 -0.001 0.000 1.046 92 F HN -0.035 8.429 8.300 0.274 0.000 0.505 93 E N -0.889 118.907 120.200 -0.674 0.000 2.051 93 E HA -0.463 3.042 4.350 -1.407 0.000 0.192 93 E C 1.784 177.858 176.600 -0.877 0.000 0.991 93 E CA 2.611 58.447 56.400 -0.940 0.000 0.799 93 E CB -1.126 28.313 29.700 -0.435 0.000 0.748 93 E HN -0.071 8.056 8.360 -0.324 0.038 0.449 94 K N 0.863 120.748 120.400 -0.859 0.000 2.001 94 K HA -0.265 3.592 4.320 -0.772 0.000 0.208 94 K C 2.216 178.584 176.600 -0.388 0.000 1.048 94 K CA 2.904 58.742 56.287 -0.748 0.000 0.932 94 K CB -0.393 31.576 32.500 -0.885 0.000 0.715 94 K HN 0.225 7.884 8.250 -0.823 0.097 0.437 95 E N -0.245 119.794 120.200 -0.267 0.000 2.130 95 E HA -0.313 3.959 4.350 -0.129 0.000 0.196 95 E C 2.379 178.908 176.600 -0.118 0.000 0.998 95 E CA 3.376 59.697 56.400 -0.131 0.000 0.806 95 E CB -0.341 29.341 29.700 -0.030 0.000 0.738 95 E HN -0.480 7.724 8.360 -0.259 0.000 0.459 96 L N -1.207 119.907 121.223 -0.182 0.000 2.162 96 L HA -0.109 4.210 4.340 -0.035 0.000 0.205 96 L C 1.659 178.385 176.870 -0.240 0.000 1.086 96 L CA 2.685 57.430 54.840 -0.160 0.000 0.778 96 L CB -0.380 41.560 42.059 -0.197 0.000 0.928 96 L HN 0.058 7.903 8.230 -0.305 0.202 0.446 97 L N -0.218 120.789 121.223 -0.359 0.000 2.127 97 L HA -0.523 3.624 4.340 -0.321 0.000 0.211 97 L C 1.863 178.640 176.870 -0.154 0.000 1.089 97 L CA 3.982 58.640 54.840 -0.304 0.000 0.757 97 L CB -0.331 41.512 42.059 -0.360 0.000 0.899 97 L HN 0.434 8.176 8.230 -0.467 0.208 0.434 98 E N -0.894 119.227 120.200 -0.133 0.000 2.023 98 E HA -0.443 3.889 4.350 -0.030 0.000 0.196 98 E C 2.426 179.019 176.600 -0.012 0.000 1.003 98 E CA 3.325 59.687 56.400 -0.063 0.000 0.809 98 E CB -0.074 29.574 29.700 -0.086 0.000 0.755 98 E HN 0.081 8.325 8.360 -0.174 0.011 0.449 99 V N -3.274 116.616 119.914 -0.039 0.000 2.594 99 V HA -0.233 3.919 4.120 0.054 0.000 0.253 99 V C 1.564 177.672 176.094 0.024 0.000 1.069 99 V CA 2.640 64.950 62.300 0.016 0.000 1.082 99 V CB -0.962 30.859 31.823 -0.004 0.000 0.680 99 V HN -0.815 7.333 8.190 -0.071 0.000 0.469 100 V N 0.689 120.575 119.914 -0.048 0.000 2.244 100 V HA -0.365 3.704 4.120 -0.085 0.000 0.244 100 V C 2.536 178.591 176.094 -0.066 0.000 1.042 100 V CA 3.094 65.344 62.300 -0.084 0.000 1.006 100 V CB -0.395 31.340 31.823 -0.146 0.000 0.641 100 V HN -0.404 7.598 8.190 -0.082 0.140 0.446 101 I N -4.054 116.497 120.570 -0.031 0.000 2.830 101 I HA -0.353 3.778 4.170 -0.064 0.000 0.263 101 I C 0.897 177.034 176.117 0.035 0.000 1.230 101 I CA 3.013 64.314 61.300 0.001 0.000 1.480 101 I CB -0.710 37.345 38.000 0.091 0.000 1.095 101 I HN 0.468 8.553 8.210 -0.030 0.106 0.455 102 H N 2.103 121.122 119.070 -0.085 0.000 2.460 102 H HA -0.383 4.134 4.556 -0.065 0.000 0.297 102 H C 1.036 176.110 175.328 -0.422 0.000 1.103 102 H CA 2.947 58.882 56.048 -0.188 0.000 1.292 102 H CB 0.213 29.872 29.762 -0.173 0.000 1.376 102 H HN 0.687 8.862 8.280 0.106 0.168 0.531 103 G N -2.458 106.135 108.800 -0.344 0.000 2.408 103 G HA2 -0.158 3.497 3.960 -0.508 0.000 0.213 103 G HA3 -0.158 3.662 3.960 -0.233 0.000 0.213 103 G C 0.293 175.083 174.900 -0.184 0.000 1.177 103 G CA 1.048 45.945 45.100 -0.338 0.000 0.802 103 G HN -0.689 7.477 8.290 -0.167 0.024 0.533 104 I N 2.226 122.709 120.570 -0.145 0.000 2.193 104 I HA -0.387 3.701 4.170 -0.136 0.000 0.240 104 I C 1.384 177.456 176.117 -0.076 0.000 1.084 104 I CA 3.327 64.536 61.300 -0.151 0.000 1.365 104 I CB 0.496 38.351 38.000 -0.241 0.000 1.064 104 I HN -0.873 7.185 8.210 -0.142 0.067 0.410 105 L N -2.111 119.134 121.223 0.036 0.000 2.197 105 L HA -0.459 4.170 4.340 0.481 0.000 0.215 105 L C 1.021 178.108 176.870 0.362 0.000 1.095 105 L CA 3.678 58.719 54.840 0.336 0.000 0.764 105 L CB -1.197 41.144 42.059 0.470 0.000 0.897 105 L HN 0.508 8.621 8.230 0.018 0.128 0.436 106 H N -1.041 118.063 119.070 0.058 0.000 2.253 106 H HA -0.302 4.410 4.556 0.261 0.000 0.299 106 H C 2.282 177.340 175.328 -0.450 0.000 1.064 106 H CA 2.592 58.577 56.048 -0.106 0.000 1.264 106 H CB 0.424 30.042 29.762 -0.241 0.000 1.371 106 H HN -0.838 7.383 8.280 0.133 0.139 0.493 107 L N -3.571 117.546 121.223 -0.177 0.000 2.610 107 L HA 0.337 4.457 4.340 -0.367 0.000 0.232 107 L C 0.875 177.680 176.870 -0.108 0.000 1.149 107 L CA 1.540 56.250 54.840 -0.216 0.000 0.872 107 L CB -0.089 41.889 42.059 -0.136 0.000 0.992 107 L HN -0.567 7.618 8.230 -0.075 0.000 0.447 108 A N -2.778 120.030 122.820 -0.019 0.000 1.969 108 A HA -0.192 4.136 4.320 0.013 0.000 0.218 108 A C 0.421 178.076 177.584 0.119 0.000 1.169 108 A CA 1.775 53.861 52.037 0.081 0.000 0.635 108 A CB 0.217 19.372 19.000 0.258 0.000 0.810 108 A HN 0.402 8.373 8.150 0.018 0.190 0.445 109 G N -3.221 105.634 108.800 0.091 0.000 3.009 109 G HA2 0.223 4.240 3.960 0.096 0.000 0.183 109 G HA3 0.223 4.299 3.960 0.194 0.000 0.183 109 G C -0.948 173.984 174.900 0.054 0.000 1.613 109 G CA -0.309 44.860 45.100 0.115 0.000 0.910 109 G HN -0.822 7.476 8.290 0.037 0.015 0.785 110 Y N 2.309 122.694 120.300 0.141 0.000 3.053 110 Y HA -0.367 4.242 4.550 0.098 0.000 0.346 110 Y C -2.034 173.906 175.900 0.068 0.000 1.279 110 Y CA 0.126 58.300 58.100 0.123 0.000 1.513 110 Y CB 0.259 38.858 38.460 0.231 0.000 1.295 110 Y HN 0.087 8.623 8.280 0.427 0.000 0.642 111 D N 5.454 125.942 120.400 0.145 0.000 2.336 111 D HA 0.090 4.532 4.640 -0.331 0.000 0.248 111 D C -1.205 175.253 176.300 0.263 0.000 1.326 111 D CA -0.317 53.683 54.000 -0.001 0.000 0.973 111 D CB 0.661 41.459 40.800 -0.004 0.000 1.255 111 D HN 0.157 8.721 8.370 0.323 0.000 0.558 112 H N 1.489 120.711 119.070 0.254 0.000 2.889 112 H HA -0.306 4.371 4.556 0.202 0.000 0.324 112 H C -1.601 173.841 175.328 0.189 0.000 1.274 112 H CA 0.760 56.926 56.048 0.197 0.000 1.176 112 H CB -0.767 29.046 29.762 0.085 0.000 1.479 112 H HN 0.218 8.755 8.280 0.428 0.000 0.438 113 E N -0.577 119.786 120.200 0.271 0.000 3.968 113 E HA -0.065 4.259 4.350 -0.044 0.000 0.219 113 E C -0.932 175.673 176.600 0.009 0.000 1.310 113 E CA -0.504 55.937 56.400 0.068 0.000 1.622 113 E CB 0.812 30.576 29.700 0.107 0.000 1.730 113 E HN -0.309 8.310 8.360 0.432 0.000 0.629 114 F N -1.190 118.456 119.950 -0.507 0.000 2.978 114 F HA -0.371 3.786 4.527 -0.617 0.000 0.248 114 F C -1.238 174.414 175.800 -0.247 0.000 0.994 114 F CA 0.483 58.127 58.000 -0.594 0.000 0.849 114 F CB -0.723 37.806 39.000 -0.785 0.000 0.737 114 F HN 0.187 8.375 8.300 -0.187 0.000 0.800 115 E N -0.535 119.621 120.200 -0.074 0.000 2.508 115 E HA -0.425 3.906 4.350 -0.031 0.000 0.266 115 E C -0.539 176.000 176.600 -0.101 0.000 1.010 115 E CA 1.281 57.644 56.400 -0.061 0.000 0.955 115 E CB 0.543 30.216 29.700 -0.045 0.000 0.946 115 E HN -0.314 8.011 8.360 -0.051 0.005 0.454 116 D N 0.691 121.052 120.400 -0.065 0.000 2.704 116 D HA -0.393 4.221 4.640 -0.044 0.000 0.232 116 D C -0.045 176.188 176.300 -0.112 0.000 1.183 116 D CA 1.092 55.051 54.000 -0.070 0.000 0.647 116 D CB -1.052 39.707 40.800 -0.069 0.000 1.013 116 D HN 0.265 8.612 8.370 -0.039 0.000 0.415 117 K N -5.113 115.226 120.400 -0.101 0.000 11.134 117 K HA -0.539 3.768 4.320 -0.021 0.000 0.527 117 K C -1.790 174.514 176.600 -0.493 0.000 0.391 117 K CA 2.567 58.770 56.287 -0.140 0.000 1.928 117 K CB -0.417 32.039 32.500 -0.074 0.000 0.781 117 K HN 0.080 8.311 8.250 -0.049 -0.011 1.243 118 N N -1.007 117.441 118.700 -0.419 0.000 2.525 118 N HA 0.111 4.268 4.740 -0.970 0.000 0.270 118 N C -2.179 173.175 175.510 -0.260 0.000 1.321 118 N CA -0.528 52.191 53.050 -0.552 0.000 0.797 118 N CB 4.037 42.282 38.487 -0.403 0.000 1.529 118 N HN 0.083 8.294 8.380 -0.241 0.023 0.491 119 S N -1.972 113.611 115.700 -0.196 0.000 2.751 119 S HA 0.263 4.676 4.470 -0.094 0.000 0.310 119 S C 0.313 174.906 174.600 -0.012 0.000 1.128 119 S CA -1.886 56.261 58.200 -0.088 0.000 0.931 119 S CB 2.113 65.273 63.200 -0.065 0.000 1.177 119 S HN -0.142 8.031 8.310 -0.228 0.000 0.530 120 K N 1.787 122.175 120.400 -0.020 0.000 2.211 120 K HA -0.220 4.085 4.320 -0.025 0.000 0.204 120 K C 2.136 178.790 176.600 0.090 0.000 1.047 120 K CA 2.922 59.209 56.287 0.002 0.000 0.935 120 K CB -0.196 32.274 32.500 -0.049 0.000 0.728 120 K HN 0.418 8.644 8.250 -0.041 0.000 0.452 121 E N -0.090 120.149 120.200 0.066 0.000 2.046 121 E HA -0.239 4.158 4.350 0.079 0.000 0.190 121 E C 2.371 179.043 176.600 0.120 0.000 0.982 121 E CA 3.163 59.614 56.400 0.085 0.000 0.800 121 E CB -0.382 29.365 29.700 0.078 0.000 0.756 121 E HN 0.286 8.643 8.360 0.035 0.024 0.449 122 M N -1.231 118.440 119.600 0.119 0.000 2.279 122 M HA -0.311 4.302 4.480 0.223 0.000 0.264 122 M C 1.660 178.054 176.300 0.156 0.000 1.062 122 M CA 2.966 58.360 55.300 0.156 0.000 1.099 122 M CB -0.371 32.250 32.600 0.034 0.000 1.394 122 M HN -0.017 8.244 8.290 0.069 0.070 0.426 123 F N 0.741 120.694 119.950 0.005 0.000 2.060 123 F HA -0.370 4.168 4.527 0.019 0.000 0.295 123 F C 1.170 176.974 175.800 0.008 0.000 1.120 123 F CA 4.173 62.176 58.000 0.006 0.000 1.205 123 F CB 0.330 39.323 39.000 -0.012 0.000 0.986 123 F HN -0.086 8.263 8.300 0.270 0.113 0.470 124 E N -1.349 119.007 120.200 0.261 0.000 2.106 124 E HA -0.382 4.031 4.350 0.106 0.000 0.192 124 E C 2.638 179.212 176.600 -0.042 0.000 0.984 124 E CA 2.909 59.379 56.400 0.115 0.000 0.806 124 E CB -0.611 29.169 29.700 0.132 0.000 0.750 124 E HN -0.160 8.399 8.360 0.331 0.000 0.458 125 K N -1.953 118.428 120.400 -0.033 0.000 2.211 125 K HA -0.309 3.844 4.320 -0.279 0.000 0.203 125 K C 2.323 178.776 176.600 -0.246 0.000 1.050 125 K CA 2.922 59.112 56.287 -0.162 0.000 0.945 125 K CB -0.340 32.154 32.500 -0.011 0.000 0.732 125 K HN 0.487 8.650 8.250 0.048 0.116 0.451 126 Q N -1.042 118.718 119.800 -0.066 0.000 2.212 126 Q HA -0.188 4.230 4.340 0.130 0.000 0.199 126 Q C 1.649 177.604 176.000 -0.076 0.000 0.950 126 Q CA 3.094 58.898 55.803 0.001 0.000 0.863 126 Q CB -0.149 28.606 28.738 0.029 0.000 0.944 126 Q HN -0.202 7.822 8.270 -0.030 0.228 0.465 127 K N -0.913 119.392 120.400 -0.159 0.000 2.366 127 K HA -0.188 4.081 4.320 -0.086 0.000 0.198 127 K C 2.079 178.631 176.600 -0.079 0.000 1.044 127 K CA 2.497 58.710 56.287 -0.123 0.000 0.973 127 K CB -0.299 32.097 32.500 -0.173 0.000 0.767 127 K HN -0.102 7.937 8.250 -0.185 0.100 0.475 128 K N 1.078 121.370 120.400 -0.179 0.000 1.973 128 K HA -0.217 4.034 4.320 -0.114 0.000 0.210 128 K C 2.472 179.011 176.600 -0.102 0.000 1.045 128 K CA 3.308 59.464 56.287 -0.219 0.000 0.937 128 K CB -0.259 31.987 32.500 -0.422 0.000 0.721 128 K HN -0.216 7.735 8.250 -0.245 0.152 0.438 129 Y N -2.769 117.552 120.300 0.034 0.000 2.293 129 Y HA -0.238 4.329 4.550 0.028 0.000 0.291 129 Y C 2.160 178.082 175.900 0.036 0.000 1.137 129 Y CA 1.816 59.934 58.100 0.029 0.000 1.202 129 Y CB -0.944 37.530 38.460 0.024 0.000 0.990 129 Y HN -0.768 7.180 8.280 -0.552 0.000 0.537 130 V N 0.992 121.007 119.914 0.169 0.000 2.255 130 V HA -0.524 3.663 4.120 0.113 0.000 0.247 130 V C 1.705 177.935 176.094 0.228 0.000 1.051 130 V CA 4.667 67.053 62.300 0.143 0.000 1.018 130 V CB -0.542 31.332 31.823 0.085 0.000 0.641 130 V HN -0.350 7.895 8.190 0.112 0.013 0.445 131 E N -1.585 118.719 120.200 0.174 0.000 2.150 131 E HA -0.332 4.148 4.350 0.217 0.000 0.193 131 E C 2.457 179.116 176.600 0.098 0.000 0.985 131 E CA 2.948 59.429 56.400 0.134 0.000 0.814 131 E CB -0.628 29.094 29.700 0.035 0.000 0.752 131 E HN -0.102 8.215 8.360 0.107 0.107 0.466 132 E N -0.261 120.004 120.200 0.109 0.000 2.047 132 E HA -0.231 4.159 4.350 0.066 0.000 0.191 132 E C 2.643 179.314 176.600 0.117 0.000 0.987 132 E CA 2.839 59.301 56.400 0.104 0.000 0.799 132 E CB 0.325 30.108 29.700 0.139 0.000 0.752 132 E HN -0.175 8.062 8.360 0.116 0.192 0.449 133 V N -1.097 118.899 119.914 0.138 0.000 2.453 133 V HA -0.258 3.910 4.120 0.080 0.000 0.247 133 V C 2.563 178.757 176.094 0.167 0.000 1.048 133 V CA 3.034 65.396 62.300 0.103 0.000 1.049 133 V CB -0.461 31.388 31.823 0.043 0.000 0.672 133 V HN 0.655 8.803 8.190 0.160 0.138 0.457 134 W N 1.873 123.161 121.300 -0.019 0.000 2.699 134 W HA -0.090 4.561 4.660 -0.016 0.000 0.249 134 W C 0.663 177.225 176.519 0.072 0.000 1.280 134 W CA 0.978 58.328 57.345 0.008 0.000 1.345 134 W CB -0.891 28.564 29.460 -0.008 0.000 1.128 134 W HN 1.037 9.279 8.180 0.310 0.124 0.642 135 G N -1.566 107.315 108.800 0.134 0.000 2.499 135 G HA2 -0.510 3.382 3.960 -0.113 0.000 0.221 135 G HA3 -0.510 3.533 3.960 0.021 -0.070 0.221 135 G C -0.331 174.609 174.900 0.066 0.000 1.109 135 G CA 1.905 47.012 45.100 0.011 0.000 0.749 135 G HN -0.254 7.952 8.290 0.151 0.175 0.568 136 E N -0.007 120.301 120.200 0.180 0.000 2.045 136 E HA -0.062 4.365 4.350 0.127 0.000 0.190 136 E C 2.094 178.882 176.600 0.313 0.000 0.968 136 E CA 1.877 58.404 56.400 0.211 0.000 0.813 136 E CB 0.364 30.203 29.700 0.232 0.000 0.780 136 E HN -0.864 7.593 8.360 0.223 0.036 0.455 137 W N -0.113 121.302 121.300 0.191 0.000 2.387 137 W HA -0.211 4.532 4.660 0.137 0.000 0.272 137 W C 2.647 179.336 176.519 0.284 0.000 1.224 137 W CA 3.518 61.010 57.345 0.244 0.000 1.210 137 W CB -0.416 29.198 29.460 0.256 0.000 1.125 137 W HN -0.328 8.261 8.180 0.682 0.000 0.572 138 R N -1.053 119.648 120.500 0.335 0.000 2.139 138 R HA -0.385 3.926 4.340 -0.048 0.000 0.243 138 R C 1.125 177.446 176.300 0.035 0.000 1.145 138 R CA 3.199 59.282 56.100 -0.029 0.000 0.976 138 R CB -0.492 29.631 30.300 -0.295 0.000 0.866 138 R HN 0.182 8.578 8.270 0.306 0.058 0.449 139 S N -2.245 113.485 115.700 0.050 0.000 2.507 139 S HA -0.071 4.396 4.470 -0.005 0.000 0.235 139 S C 0.036 174.638 174.600 0.004 0.000 0.988 139 S CA 1.999 60.206 58.200 0.012 0.000 0.944 139 S CB 0.111 63.314 63.200 0.005 0.000 0.762 139 S HN -0.215 8.019 8.310 0.084 0.127 0.526 140 N N 0.756 119.474 118.700 0.029 0.000 2.791 140 N HA 0.434 5.160 4.740 -0.024 0.000 0.265 140 N C -2.520 173.042 175.510 0.086 0.000 1.580 140 N CA -1.850 51.189 53.050 -0.019 0.000 0.809 140 N CB 1.120 39.494 38.487 -0.188 0.000 1.178 140 N HN 0.191 8.410 8.380 0.102 0.222 0.499 141 P HA 0.228 4.855 4.420 0.345 0.000 0.289 141 P C 0.074 177.462 177.300 0.147 0.000 1.299 141 P CA -0.273 62.953 63.100 0.209 0.000 0.766 141 P CB 0.628 32.422 31.700 0.156 0.000 1.226 142 S N -2.487 113.315 115.700 0.171 0.000 2.557 142 S HA -0.389 4.146 4.470 0.131 0.013 0.240 142 S C 0.070 174.741 174.600 0.117 0.000 1.210 142 S CA 3.119 61.393 58.200 0.123 0.000 2.526 142 S CB -1.227 62.021 63.200 0.079 0.000 1.373 142 S HN 0.364 8.810 8.310 0.226 0.000 0.497 143 E N -1.788 118.463 120.200 0.085 0.000 3.496 143 E HA -0.346 4.011 4.350 0.011 0.000 0.300 143 E C -2.271 174.375 176.600 0.076 0.000 0.877 143 E CA 1.490 57.931 56.400 0.069 0.000 1.050 143 E CB -0.703 29.074 29.700 0.128 0.000 1.532 143 E HN 0.513 8.858 8.360 0.064 0.053 0.447 144 D N -3.998 116.440 120.400 0.064 0.000 2.610 144 D HA 0.230 4.902 4.640 0.053 0.000 0.271 144 D C -0.692 175.629 176.300 0.036 0.000 1.174 144 D CA -0.702 53.331 54.000 0.055 0.000 0.949 144 D CB 1.242 42.081 40.800 0.064 0.000 1.430 144 D HN -0.608 7.746 8.370 0.061 0.053 0.467 145 S N -0.354 115.363 115.700 0.029 0.000 2.325 145 S HA -0.331 4.149 4.470 0.017 0.000 0.213 145 S C -0.223 174.391 174.600 0.022 0.000 1.031 145 S CA 0.660 58.872 58.200 0.021 0.000 0.984 145 S CB 0.141 63.351 63.200 0.016 0.000 0.939 145 S HN -0.166 8.163 8.310 0.031 0.000 0.438 146 D N 2.586 123.000 120.400 0.024 0.000 3.478 146 D HA -0.022 4.631 4.640 0.021 0.000 0.219 146 D C -1.535 174.775 176.300 0.018 0.000 1.143 146 D CA -0.392 53.622 54.000 0.023 0.000 1.047 146 D CB 0.201 41.019 40.800 0.029 0.000 0.820 146 D HN 0.006 8.390 8.370 0.024 0.000 0.393 147 P HA 0.075 4.501 4.420 0.010 0.000 0.231 147 P C -1.322 175.984 177.300 0.010 0.000 1.756 147 P CA -0.121 62.986 63.100 0.011 0.000 0.990 147 P CB -1.232 30.473 31.700 0.009 0.000 1.973 148 G N 0.848 109.655 108.800 0.012 0.000 2.683 148 G HA2 0.034 3.999 3.960 0.008 0.000 0.149 148 G HA3 0.034 4.001 3.960 0.011 0.000 0.149 148 G C -0.704 174.203 174.900 0.011 0.000 1.467 148 G CA 0.304 45.410 45.100 0.010 0.000 0.806 148 G HN 0.314 8.546 8.290 0.014 0.067 0.709 149 K N 2.087 122.496 120.400 0.014 0.000 2.550 149 K HA -0.167 4.160 4.320 0.012 0.000 0.280 149 K C -0.345 176.263 176.600 0.013 0.000 0.987 149 K CA 1.076 57.372 56.287 0.015 0.000 1.048 149 K CB 0.357 32.869 32.500 0.021 0.000 0.879 149 K HN 0.096 8.508 8.250 0.016 -0.152 0.491 150 R N 0.000 120.506 120.500 0.010 0.000 2.786 150 R HA 0.000 4.345 4.340 0.008 0.000 0.208 150 R CA 0.000 56.104 56.100 0.007 0.000 0.921 150 R CB 0.000 30.303 30.300 0.005 0.000 0.687 150 R HN 0.000 8.275 8.270 0.009 0.000 0.535