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 1wyn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNRL LSKYDPQKEA ELRTWIEGLT GLSIGPDFQK GLKDGTILCT DATA SEQUENCE LMNKLQPGSV PKINRSMQNW HQLENLSNFI KAMVSYGMNP VDLFEANDLF DATA SEQUENCE ESGNMTQVQV SLLALAGKAK TKGLQSGVDI GVKYSEKQER SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.904 3.960 -0.093 0.000 0.244 1 G C 0.000 174.852 174.900 -0.080 0.000 0.946 1 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 2 S N 2.278 117.913 115.700 -0.109 0.000 2.416 2 S HA 0.097 4.501 4.470 -0.109 0.000 0.302 2 S C 0.711 175.288 174.600 -0.039 0.000 1.120 2 S CA -0.179 57.964 58.200 -0.095 0.000 1.067 2 S CB -0.629 62.512 63.200 -0.098 0.000 1.057 2 S HN -0.006 8.223 8.310 -0.136 0.000 0.518 3 S N 7.226 122.909 115.700 -0.027 0.000 2.365 3 S HA -0.240 4.225 4.470 -0.009 0.000 0.225 3 S C -0.426 174.179 174.600 0.010 0.000 1.039 3 S CA 1.721 59.916 58.200 -0.007 0.000 1.033 3 S CB 0.381 63.579 63.200 -0.003 0.000 0.887 3 S HN 0.126 8.415 8.310 -0.034 0.000 0.447 4 G N -3.224 105.583 108.800 0.012 0.000 2.601 4 G HA2 0.072 4.057 3.960 0.042 0.000 0.291 4 G HA3 0.072 4.043 3.960 0.018 0.000 0.291 4 G C -2.607 172.304 174.900 0.019 0.000 1.456 4 G CA -0.464 44.650 45.100 0.024 0.000 0.804 4 G HN -0.438 7.852 8.290 0.000 0.000 0.499 5 S N -0.700 115.010 115.700 0.017 0.000 2.626 5 S HA 0.241 4.716 4.470 0.009 0.000 0.275 5 S C -0.073 174.521 174.600 -0.010 0.000 1.175 5 S CA -0.179 58.025 58.200 0.006 0.000 0.982 5 S CB 2.851 66.056 63.200 0.008 0.000 1.093 5 S HN -0.187 8.134 8.310 0.019 0.000 0.472 6 S N 5.624 121.318 115.700 -0.009 0.000 2.372 6 S HA -0.199 4.262 4.470 -0.015 0.000 0.227 6 S C -0.267 174.316 174.600 -0.030 0.000 1.044 6 S CA 1.862 60.052 58.200 -0.017 0.000 1.050 6 S CB 0.448 63.639 63.200 -0.016 0.000 0.901 6 S HN 0.458 8.767 8.310 -0.002 0.000 0.447 7 G N -0.503 108.278 108.800 -0.032 0.000 3.383 7 G HA2 -0.277 3.654 3.960 -0.050 0.000 0.685 7 G HA3 -0.277 3.648 3.960 -0.059 0.000 0.685 7 G C -1.610 173.267 174.900 -0.037 0.000 1.104 7 G CA -0.414 44.659 45.100 -0.046 0.000 0.957 7 G HN 0.061 8.337 8.290 -0.022 0.000 0.461 8 N N 1.045 119.727 118.700 -0.031 0.000 2.438 8 N HA 0.111 4.832 4.740 -0.031 0.000 0.282 8 N C 0.137 175.632 175.510 -0.025 0.000 1.037 8 N CA 0.013 53.045 53.050 -0.029 0.000 0.942 8 N CB 0.726 39.195 38.487 -0.030 0.000 1.136 8 N HN 0.018 8.383 8.380 -0.026 0.000 0.481 9 R N 1.651 122.136 120.500 -0.024 0.000 2.816 9 R HA 0.163 4.493 4.340 -0.017 0.000 0.382 9 R C -0.904 175.388 176.300 -0.014 0.000 1.140 9 R CA -0.682 55.407 56.100 -0.019 0.000 1.050 9 R CB -0.175 30.113 30.300 -0.021 0.000 1.396 9 R HN 0.210 8.465 8.270 -0.025 0.000 0.583 10 L N 1.490 122.704 121.223 -0.014 0.000 2.515 10 L HA -0.124 4.208 4.340 -0.013 0.000 0.281 10 L C -0.394 176.475 176.870 -0.002 0.000 1.131 10 L CA -0.161 54.671 54.840 -0.013 0.000 0.905 10 L CB -0.493 41.553 42.059 -0.022 0.000 1.246 10 L HN -0.243 7.913 8.230 -0.017 0.064 0.463 11 L N 3.843 125.067 121.223 0.002 0.000 2.514 11 L HA -0.131 4.216 4.340 0.013 0.000 0.280 11 L C 0.271 177.152 176.870 0.019 0.000 1.223 11 L CA -0.213 54.633 54.840 0.011 0.000 0.864 11 L CB 0.406 42.472 42.059 0.011 0.000 1.118 11 L HN -0.360 7.869 8.230 -0.001 0.000 0.494 12 S N 2.494 118.212 115.700 0.030 0.000 2.931 12 S HA -0.285 4.212 4.470 0.044 0.000 0.342 12 S C -0.658 173.971 174.600 0.048 0.000 1.220 12 S CA 1.607 59.833 58.200 0.044 0.000 1.045 12 S CB -0.181 63.052 63.200 0.054 0.000 0.758 12 S HN 0.119 8.447 8.310 0.030 0.000 0.508 13 K N 6.150 126.582 120.400 0.054 0.000 2.617 13 K HA 0.155 4.530 4.320 0.091 0.000 0.293 13 K C -2.524 174.137 176.600 0.102 0.000 1.034 13 K CA -0.623 55.708 56.287 0.073 0.000 0.884 13 K CB 2.108 34.631 32.500 0.039 0.000 1.541 13 K HN 0.057 8.334 8.250 0.045 0.000 0.409 14 Y N -1.961 118.339 120.300 -0.001 0.000 2.512 14 Y HA 0.196 4.742 4.550 -0.006 0.000 0.348 14 Y C -2.195 173.695 175.900 -0.016 0.000 0.990 14 Y CA 0.203 58.300 58.100 -0.006 0.000 1.033 14 Y CB 2.898 41.359 38.460 0.001 0.000 1.259 14 Y HN 0.054 8.441 8.280 0.179 0.000 0.461 15 D N 4.054 124.447 120.400 -0.012 0.000 2.966 15 D HA 0.354 5.078 4.640 0.141 0.000 0.222 15 D C -1.712 174.596 176.300 0.013 0.000 1.292 15 D CA -2.868 51.158 54.000 0.043 0.000 0.907 15 D CB 2.843 43.616 40.800 -0.044 0.000 1.621 15 D HN -0.055 7.984 8.370 -0.551 0.000 0.557 16 P HA -0.009 4.487 4.420 0.126 0.000 0.234 16 P C -0.159 177.134 177.300 -0.011 0.000 1.167 16 P CA 1.371 64.518 63.100 0.078 0.000 0.763 16 P CB 0.152 31.899 31.700 0.078 0.000 0.835 17 Q N -3.306 116.475 119.800 -0.032 0.000 2.390 17 Q HA -0.135 4.179 4.340 -0.044 0.000 0.216 17 Q C 1.159 177.109 176.000 -0.083 0.000 0.916 17 Q CA 2.142 57.916 55.803 -0.049 0.000 0.911 17 Q CB 0.576 29.295 28.738 -0.032 0.000 1.035 17 Q HN -0.267 8.181 8.270 -0.022 -0.191 0.541 18 K N 0.361 120.695 120.400 -0.110 0.000 2.057 18 K HA -0.306 3.948 4.320 -0.109 0.000 0.206 18 K C 1.996 178.480 176.600 -0.193 0.000 1.050 18 K CA 2.603 58.807 56.287 -0.139 0.000 0.935 18 K CB -0.869 31.539 32.500 -0.153 0.000 0.715 18 K HN -0.509 7.680 8.250 -0.101 0.000 0.439 19 E N -0.802 119.233 120.200 -0.275 0.000 2.108 19 E HA -0.416 3.649 4.350 -0.475 0.000 0.203 19 E C 1.426 177.806 176.600 -0.367 0.000 1.022 19 E CA 3.494 59.645 56.400 -0.414 0.000 0.823 19 E CB -0.367 29.069 29.700 -0.441 0.000 0.744 19 E HN -0.537 7.663 8.360 -0.267 0.000 0.456 20 A N -2.416 120.268 122.820 -0.226 0.000 1.933 20 A HA -0.371 3.846 4.320 -0.173 0.000 0.218 20 A C 2.139 179.671 177.584 -0.086 0.000 1.175 20 A CA 3.136 55.085 52.037 -0.148 0.000 0.628 20 A CB -0.793 18.154 19.000 -0.088 0.000 0.814 20 A HN 0.457 8.491 8.150 -0.188 0.003 0.444 21 E N -1.073 119.082 120.200 -0.075 0.000 2.118 21 E HA -0.389 3.965 4.350 0.005 0.000 0.195 21 E C 2.551 179.185 176.600 0.057 0.000 0.992 21 E CA 2.769 59.157 56.400 -0.019 0.000 0.804 21 E CB -0.362 29.306 29.700 -0.053 0.000 0.741 21 E HN -0.298 7.887 8.360 -0.103 0.114 0.458 22 L N -1.544 119.691 121.223 0.020 0.000 1.961 22 L HA -0.360 4.182 4.340 0.337 0.000 0.209 22 L C 1.709 178.716 176.870 0.228 0.000 1.075 22 L CA 3.560 58.510 54.840 0.182 0.000 0.749 22 L CB -0.350 41.762 42.059 0.089 0.000 0.890 22 L HN -0.478 7.596 8.230 -0.084 0.106 0.433 23 R N -2.739 117.809 120.500 0.080 0.000 2.133 23 R HA -0.427 4.038 4.340 0.208 0.000 0.247 23 R C 2.713 179.061 176.300 0.080 0.000 1.151 23 R CA 3.230 59.401 56.100 0.119 0.000 0.971 23 R CB -0.967 29.370 30.300 0.062 0.000 0.866 23 R HN -0.394 7.818 8.270 -0.097 0.000 0.447 24 T N 1.528 116.128 114.554 0.077 0.000 2.951 24 T HA -0.304 4.071 4.350 0.042 0.000 0.268 24 T C 1.683 176.458 174.700 0.126 0.000 1.073 24 T CA 4.136 66.281 62.100 0.075 0.000 1.134 24 T CB -0.198 68.706 68.868 0.061 0.000 0.884 24 T HN 0.083 8.338 8.240 0.057 0.020 0.479 25 W N 2.093 123.387 121.300 -0.010 0.000 2.737 25 W HA -0.085 4.573 4.660 -0.002 0.000 0.262 25 W C 0.177 176.698 176.519 0.002 0.000 1.282 25 W CA 2.915 60.258 57.345 -0.003 0.000 1.386 25 W CB 0.349 29.808 29.460 -0.002 0.000 1.099 25 W HN -0.061 8.154 8.180 0.320 0.157 0.621 26 I N -0.446 119.981 120.570 -0.238 0.000 2.429 26 I HA -0.456 3.168 4.170 -0.910 0.000 0.247 26 I C 1.383 177.333 176.117 -0.278 0.000 1.099 26 I CA 3.676 64.699 61.300 -0.461 0.000 1.422 26 I CB 0.191 38.060 38.000 -0.220 0.000 1.112 26 I HN 0.326 8.433 8.210 0.051 0.133 0.430 27 E N 0.291 120.417 120.200 -0.124 0.000 2.097 27 E HA -0.420 3.876 4.350 -0.089 0.000 0.196 27 E C 2.996 179.534 176.600 -0.104 0.000 1.000 27 E CA 3.316 59.664 56.400 -0.086 0.000 0.804 27 E CB -0.301 29.381 29.700 -0.029 0.000 0.740 27 E HN 0.336 8.543 8.360 -0.059 0.117 0.454 28 G N -1.499 107.237 108.800 -0.106 0.000 2.422 28 G HA2 -0.221 3.701 3.960 -0.063 0.000 0.218 28 G HA3 -0.221 3.699 3.960 -0.065 0.000 0.218 28 G C 0.523 175.342 174.900 -0.134 0.000 1.140 28 G CA 1.380 46.425 45.100 -0.091 0.000 0.775 28 G HN -0.461 7.765 8.290 -0.097 0.006 0.545 29 L N 0.265 121.345 121.223 -0.239 0.000 1.961 29 L HA -0.183 4.039 4.340 -0.197 0.000 0.210 29 L C 1.590 178.349 176.870 -0.185 0.000 1.072 29 L CA 2.529 57.212 54.840 -0.262 0.000 0.749 29 L CB 0.439 42.212 42.059 -0.476 0.000 0.889 29 L HN -0.916 7.004 8.230 -0.309 0.124 0.432 30 T N -7.689 106.748 114.554 -0.195 0.000 2.978 30 T HA -0.077 4.198 4.350 -0.125 0.000 0.262 30 T C 1.527 176.167 174.700 -0.101 0.000 1.063 30 T CA 1.189 63.205 62.100 -0.141 0.000 1.140 30 T CB 1.456 70.232 68.868 -0.152 0.000 0.886 30 T HN -0.273 7.822 8.240 -0.241 0.000 0.470 31 G N 2.005 110.746 108.800 -0.098 0.000 2.141 31 G HA2 -0.273 3.729 3.960 -0.062 0.000 0.242 31 G HA3 -0.273 3.652 3.960 -0.058 0.000 0.242 31 G C -0.339 174.527 174.900 -0.057 0.000 0.982 31 G CA 0.359 45.419 45.100 -0.067 0.000 0.662 31 G HN 0.046 8.160 8.290 -0.120 0.104 0.527 32 L N -1.497 119.686 121.223 -0.067 0.000 2.544 32 L HA 0.337 4.650 4.340 -0.045 0.000 0.256 32 L C -0.458 176.387 176.870 -0.042 0.000 1.097 32 L CA -1.360 53.447 54.840 -0.055 0.000 0.812 32 L CB 1.593 43.612 42.059 -0.066 0.000 1.440 32 L HN -0.493 7.642 8.230 -0.086 0.044 0.496 33 S N -1.320 114.361 115.700 -0.032 0.000 2.519 33 S HA 0.287 4.921 4.470 -0.009 -0.170 0.309 33 S C -0.192 174.400 174.600 -0.013 0.000 1.100 33 S CA -1.115 57.076 58.200 -0.016 0.000 1.059 33 S CB 1.362 64.556 63.200 -0.010 0.000 1.008 33 S HN -0.109 8.180 8.310 -0.035 0.000 0.478 34 I N 2.196 122.773 120.570 0.010 0.000 2.235 34 I HA -0.128 4.025 4.170 -0.027 0.000 0.241 34 I C 0.210 176.339 176.117 0.020 0.000 1.085 34 I CA 1.375 62.684 61.300 0.015 0.000 1.378 34 I CB 0.969 39.026 38.000 0.095 0.000 1.076 34 I HN 0.394 8.619 8.210 0.026 0.000 0.415 35 G N -4.316 104.511 108.800 0.045 0.000 2.371 35 G HA2 -0.162 3.813 3.960 0.025 0.000 0.663 35 G HA3 -0.162 3.812 3.960 0.023 0.000 0.663 35 G C -2.302 172.635 174.900 0.061 0.000 1.311 35 G CA -0.889 44.233 45.100 0.037 0.000 0.985 35 G HN -0.729 7.595 8.290 0.057 0.000 0.566 36 P HA -0.019 4.430 4.420 0.048 0.000 0.219 36 P C -0.846 176.496 177.300 0.071 0.000 1.150 36 P CA 0.886 64.016 63.100 0.048 0.000 0.814 36 P CB 0.427 32.144 31.700 0.028 0.000 0.787 37 D N -0.088 120.351 120.400 0.065 0.000 2.518 37 D HA 0.125 4.821 4.640 0.094 0.000 0.230 37 D C -0.246 176.121 176.300 0.112 0.000 1.138 37 D CA -1.010 53.036 54.000 0.077 0.000 0.964 37 D CB -0.312 40.505 40.800 0.030 0.000 1.011 37 D HN -0.307 8.089 8.370 0.044 0.000 0.517 38 F N 5.835 125.787 119.950 0.004 0.000 2.050 38 F HA -0.600 3.923 4.527 -0.006 0.000 0.294 38 F C 1.026 176.825 175.800 -0.001 0.000 1.113 38 F CA 4.108 62.109 58.000 0.002 0.000 1.225 38 F CB 0.269 39.276 39.000 0.012 0.000 0.953 38 F HN -0.417 8.056 8.300 0.289 0.000 0.501 39 Q N -1.843 117.973 119.800 0.027 0.000 2.118 39 Q HA -0.481 3.756 4.340 -0.172 0.000 0.211 39 Q C 2.256 178.182 176.000 -0.123 0.000 0.998 39 Q CA 3.416 59.170 55.803 -0.081 0.000 0.872 39 Q CB -0.674 28.077 28.738 0.022 0.000 0.925 39 Q HN 0.534 8.940 8.270 0.226 0.000 0.414 40 K N -1.299 119.057 120.400 -0.073 0.000 1.965 40 K HA -0.279 3.993 4.320 -0.080 0.000 0.214 40 K C 2.416 178.960 176.600 -0.093 0.000 1.042 40 K CA 2.401 58.644 56.287 -0.073 0.000 0.950 40 K CB -0.676 31.798 32.500 -0.044 0.000 0.733 40 K HN -0.064 8.073 8.250 -0.027 0.097 0.441 41 G N -1.543 107.206 108.800 -0.086 0.000 2.661 41 G HA2 -0.332 3.581 3.960 -0.060 0.000 0.224 41 G HA3 -0.332 3.657 3.960 -0.080 -0.078 0.224 41 G C 1.667 176.480 174.900 -0.144 0.000 1.114 41 G CA 2.338 47.383 45.100 -0.093 0.000 0.751 41 G HN -0.205 8.053 8.290 -0.053 0.000 0.609 42 L N -1.493 119.581 121.223 -0.247 0.000 2.249 42 L HA -0.148 4.066 4.340 -0.210 0.000 0.207 42 L C 2.302 179.109 176.870 -0.105 0.000 1.090 42 L CA 0.781 55.469 54.840 -0.253 0.000 0.802 42 L CB -0.204 41.561 42.059 -0.489 0.000 0.947 42 L HN -0.207 7.815 8.230 -0.307 0.024 0.453 43 K N 1.099 121.452 120.400 -0.079 0.000 2.023 43 K HA -0.534 3.834 4.320 0.080 0.000 0.227 43 K C 1.873 178.551 176.600 0.131 0.000 1.054 43 K CA 3.779 60.087 56.287 0.034 0.000 0.977 43 K CB -0.251 32.230 32.500 -0.032 0.000 0.733 43 K HN 0.224 8.183 8.250 -0.134 0.210 0.451 44 D N -6.081 114.367 120.400 0.080 0.000 2.191 44 D HA -0.332 4.630 4.640 0.181 -0.214 0.195 44 D C 0.919 177.270 176.300 0.086 0.000 1.003 44 D CA 1.592 55.654 54.000 0.104 0.000 0.867 44 D CB -0.014 40.812 40.800 0.042 0.000 0.926 44 D HN -0.537 7.846 8.370 0.022 0.000 0.450 45 G N -2.662 106.162 108.800 0.041 0.000 2.248 45 G HA2 -0.406 3.615 3.960 0.004 0.000 0.252 45 G HA3 -0.406 3.596 3.960 0.069 0.000 0.252 45 G C 0.294 175.184 174.900 -0.016 0.000 1.085 45 G CA 0.549 45.665 45.100 0.026 0.000 0.845 45 G HN 0.078 8.234 8.290 0.010 0.141 0.494 46 T N -0.605 113.922 114.554 -0.045 0.000 2.866 46 T HA -0.015 4.310 4.350 -0.041 0.000 0.250 46 T C 1.112 175.756 174.700 -0.095 0.000 1.033 46 T CA 2.986 65.052 62.100 -0.056 0.000 1.145 46 T CB 0.481 69.320 68.868 -0.047 0.000 0.866 46 T HN -0.280 8.141 8.240 -0.050 -0.211 0.434 47 I N 1.233 121.730 120.570 -0.122 0.000 2.235 47 I HA -0.204 3.881 4.170 -0.142 0.000 0.241 47 I C 1.750 177.716 176.117 -0.252 0.000 1.085 47 I CA 2.478 63.681 61.300 -0.161 0.000 1.378 47 I CB 0.014 37.926 38.000 -0.148 0.000 1.076 47 I HN -0.205 7.937 8.210 -0.113 0.000 0.415 48 L N -1.015 120.025 121.223 -0.305 0.000 2.151 48 L HA -0.477 3.487 4.340 -0.626 0.000 0.219 48 L C 2.040 178.448 176.870 -0.770 0.000 1.083 48 L CA 2.974 57.468 54.840 -0.577 0.000 0.782 48 L CB -0.539 41.273 42.059 -0.412 0.000 0.891 48 L HN -0.150 7.939 8.230 -0.235 0.000 0.439 49 C N -4.759 114.324 119.300 -0.361 0.000 2.541 49 C HA -0.325 4.046 4.460 -0.149 0.000 0.282 49 C C 1.923 176.809 174.990 -0.173 0.000 1.263 49 C CA 4.563 63.465 59.018 -0.194 0.000 1.709 49 C CB -0.621 27.080 27.740 -0.066 0.000 2.097 49 C HN -0.211 7.845 8.230 -0.244 0.028 0.480 50 T N 1.865 116.326 114.554 -0.155 0.000 2.699 50 T HA -0.435 3.863 4.350 -0.088 0.000 0.268 50 T C 1.554 176.155 174.700 -0.164 0.000 1.036 50 T CA 3.948 65.971 62.100 -0.128 0.000 1.147 50 T CB -0.404 68.392 68.868 -0.118 0.000 0.862 50 T HN -0.808 7.343 8.240 -0.149 0.000 0.446 51 L N 1.673 122.747 121.223 -0.248 0.000 2.010 51 L HA -0.368 3.792 4.340 -0.299 0.000 0.219 51 L C 1.543 178.291 176.870 -0.203 0.000 1.077 51 L CA 3.450 58.114 54.840 -0.293 0.000 0.773 51 L CB -0.574 41.252 42.059 -0.388 0.000 0.892 51 L HN 0.305 8.362 8.230 -0.279 0.005 0.436 52 M N -2.086 117.431 119.600 -0.140 0.000 2.067 52 M HA -0.429 4.053 4.480 0.004 0.000 0.260 52 M C 1.820 178.115 176.300 -0.009 0.000 1.069 52 M CA 2.678 57.989 55.300 0.018 0.000 1.117 52 M CB -0.819 31.937 32.600 0.260 0.000 1.334 52 M HN -0.586 7.554 8.290 -0.249 0.000 0.407 53 N N -0.133 118.561 118.700 -0.010 0.000 2.133 53 N HA -0.400 4.506 4.740 0.026 -0.151 0.193 53 N C 2.155 177.660 175.510 -0.008 0.000 1.012 53 N CA 3.237 56.286 53.050 -0.001 0.000 0.871 53 N CB -0.262 38.215 38.487 -0.016 0.000 1.011 53 N HN -0.494 7.872 8.380 -0.024 0.000 0.435 54 K N -2.483 117.891 120.400 -0.044 0.000 2.026 54 K HA -0.243 4.060 4.320 -0.028 0.000 0.208 54 K C 1.817 178.418 176.600 0.003 0.000 1.048 54 K CA 1.625 57.888 56.287 -0.041 0.000 0.929 54 K CB -0.428 32.014 32.500 -0.097 0.000 0.713 54 K HN -0.238 7.953 8.250 -0.074 0.014 0.439 55 L N -4.169 117.054 121.223 0.001 0.000 2.044 55 L HA -0.215 4.196 4.340 0.118 0.000 0.205 55 L C 0.627 177.594 176.870 0.161 0.000 1.075 55 L CA 2.018 56.903 54.840 0.074 0.000 0.747 55 L CB 0.511 42.532 42.059 -0.063 0.000 0.903 55 L HN -0.507 7.610 8.230 -0.044 0.087 0.435 56 Q N -1.695 118.177 119.800 0.121 0.000 2.333 56 Q HA 0.364 4.822 4.340 0.197 0.000 0.265 56 Q C -1.583 174.472 176.000 0.092 0.000 0.989 56 Q CA -3.239 52.661 55.803 0.162 0.000 0.842 56 Q CB 2.265 31.129 28.738 0.210 0.000 1.262 56 Q HN 0.049 8.242 8.270 0.050 0.107 0.451 57 P HA 0.049 4.493 4.420 0.040 0.000 0.239 57 P C -1.124 176.203 177.300 0.046 0.000 1.184 57 P CA 0.664 63.795 63.100 0.051 0.000 0.760 57 P CB 0.121 31.848 31.700 0.045 0.000 0.884 58 G N -1.621 107.215 108.800 0.059 0.000 4.613 58 G HA2 0.150 4.134 3.960 0.040 0.000 0.232 58 G HA3 0.150 4.138 3.960 0.045 0.000 0.232 58 G C -0.798 174.139 174.900 0.062 0.000 0.947 58 G CA -0.613 44.517 45.100 0.050 0.000 0.715 58 G HN -0.384 7.838 8.290 0.078 0.114 0.518 59 S N 0.850 116.591 115.700 0.068 0.000 2.541 59 S HA 0.128 4.648 4.470 0.083 0.000 0.219 59 S C -0.481 174.162 174.600 0.072 0.000 1.025 59 S CA 1.003 59.252 58.200 0.082 0.000 0.917 59 S CB 1.487 64.750 63.200 0.105 0.000 0.859 59 S HN -0.400 7.947 8.310 0.061 0.000 0.584 60 V N 3.052 123.007 119.914 0.068 0.000 2.435 60 V HA 0.335 4.491 4.120 0.060 0.000 0.290 60 V C -0.855 175.260 176.094 0.034 0.000 1.030 60 V CA -3.454 58.880 62.300 0.058 0.000 0.881 60 V CB 0.767 32.629 31.823 0.065 0.000 0.983 60 V HN -0.828 7.558 8.190 0.063 -0.159 0.445 61 P HA -0.056 4.373 4.420 0.017 0.000 0.214 61 P C -0.615 176.691 177.300 0.010 0.000 1.162 61 P CA 1.312 64.422 63.100 0.018 0.000 0.874 61 P CB 0.759 32.469 31.700 0.016 0.000 0.784 62 K N -4.255 116.151 120.400 0.010 0.000 2.575 62 K HA 0.110 4.427 4.320 -0.005 0.000 0.279 62 K C -2.046 174.553 176.600 -0.003 0.000 0.969 62 K CA -0.977 55.309 56.287 -0.001 0.000 0.868 62 K CB 1.645 34.141 32.500 -0.007 0.000 1.457 62 K HN -0.538 7.722 8.250 0.016 0.000 0.426 63 I N 1.937 122.498 120.570 -0.016 0.000 2.441 63 I HA 0.035 4.201 4.170 -0.006 0.000 0.295 63 I C -0.776 175.315 176.117 -0.043 0.000 0.994 63 I CA -0.992 60.295 61.300 -0.020 0.000 1.144 63 I CB 2.019 40.003 38.000 -0.026 0.000 1.314 63 I HN 0.128 8.326 8.210 -0.021 0.000 0.445 64 N N 6.897 125.568 118.700 -0.049 0.000 2.439 64 N HA 0.105 4.745 4.740 -0.168 0.000 0.243 64 N C -0.279 175.180 175.510 -0.084 0.000 1.088 64 N CA -0.429 52.549 53.050 -0.121 0.000 0.940 64 N CB -0.256 38.141 38.487 -0.150 0.000 1.180 64 N HN 0.177 8.837 8.380 -0.018 -0.291 0.505 65 R N 5.837 126.286 120.500 -0.084 0.000 3.732 65 R HA 0.033 4.355 4.340 -0.029 0.000 0.258 65 R C -1.040 175.241 176.300 -0.032 0.000 1.661 65 R CA -0.679 55.394 56.100 -0.045 0.000 1.424 65 R CB -1.320 28.957 30.300 -0.038 0.000 1.308 65 R HN 0.166 8.377 8.270 -0.098 0.000 0.634 66 S N -1.153 114.532 115.700 -0.026 0.000 2.621 66 S HA 0.180 4.675 4.470 0.041 0.000 0.302 66 S C -0.882 173.768 174.600 0.083 0.000 1.093 66 S CA -1.035 57.196 58.200 0.051 0.000 1.017 66 S CB 1.805 65.089 63.200 0.139 0.000 1.077 66 S HN -0.518 7.654 8.310 -0.047 0.110 0.517 67 M N 2.306 121.951 119.600 0.075 0.000 2.853 67 M HA 0.068 4.567 4.480 0.032 0.000 0.274 67 M C -0.980 175.315 176.300 -0.009 0.000 1.289 67 M CA 0.030 55.350 55.300 0.033 0.000 1.031 67 M CB -0.747 31.862 32.600 0.015 0.000 1.352 67 M HN 0.251 8.591 8.290 0.084 0.000 0.485 68 Q N -1.727 118.067 119.800 -0.010 0.000 2.248 68 Q HA 0.198 4.329 4.340 -0.349 0.000 0.263 68 Q C -0.175 175.584 176.000 -0.402 0.000 1.007 68 Q CA -1.083 54.534 55.803 -0.310 0.000 0.877 68 Q CB 2.622 31.128 28.738 -0.385 0.000 1.315 68 Q HN -0.118 8.116 8.270 0.108 0.101 0.454 69 N N 4.525 122.807 118.700 -0.696 0.000 2.022 69 N HA -0.297 4.435 4.740 -0.014 0.000 0.195 69 N C 1.715 176.964 175.510 -0.434 0.000 1.063 69 N CA 3.816 56.625 53.050 -0.401 0.000 0.851 69 N CB -0.724 37.562 38.487 -0.334 0.000 1.050 69 N HN 0.582 8.370 8.380 -0.985 0.000 0.425 70 W N -3.622 117.600 121.300 -0.129 0.000 2.274 70 W HA -0.295 4.263 4.660 -0.170 0.000 0.314 70 W C 2.134 178.605 176.519 -0.080 0.000 1.254 70 W CA 2.831 60.083 57.345 -0.156 0.000 1.265 70 W CB -1.911 27.438 29.460 -0.184 0.000 1.141 70 W HN 0.171 7.782 8.180 -0.948 0.000 0.505 71 H N -0.169 119.032 119.070 0.219 0.000 2.293 71 H HA -0.494 4.197 4.556 0.224 0.000 0.300 71 H C 2.462 177.810 175.328 0.033 0.000 1.082 71 H CA 3.264 59.418 56.048 0.176 0.000 1.308 71 H CB -0.125 29.741 29.762 0.173 0.000 1.375 71 H HN -0.213 7.952 8.280 -0.178 0.008 0.495 72 Q N -0.486 119.376 119.800 0.104 0.000 2.096 72 Q HA -0.357 4.150 4.340 0.093 -0.112 0.204 72 Q C 2.695 178.673 176.000 -0.036 0.000 0.982 72 Q CA 3.154 58.996 55.803 0.065 0.000 0.850 72 Q CB 0.142 28.985 28.738 0.175 0.000 0.901 72 Q HN -0.102 8.032 8.270 0.055 0.168 0.422 73 L N -1.507 119.585 121.223 -0.218 0.000 1.976 73 L HA -0.313 3.838 4.340 -0.316 0.000 0.209 73 L C 2.065 178.896 176.870 -0.065 0.000 1.071 73 L CA 2.819 57.500 54.840 -0.265 0.000 0.746 73 L CB -0.937 40.901 42.059 -0.370 0.000 0.890 73 L HN 0.396 8.465 8.230 -0.254 0.009 0.432 74 E N -1.029 119.174 120.200 0.005 0.000 2.136 74 E HA -0.488 3.877 4.350 0.025 0.000 0.202 74 E C 2.175 178.804 176.600 0.048 0.000 1.019 74 E CA 2.993 59.420 56.400 0.045 0.000 0.819 74 E CB -0.421 29.342 29.700 0.105 0.000 0.739 74 E HN 0.045 8.421 8.360 0.027 0.000 0.458 75 N N -1.108 117.627 118.700 0.058 0.000 2.018 75 N HA -0.335 4.445 4.740 0.067 0.000 0.196 75 N C 2.293 177.870 175.510 0.111 0.000 1.043 75 N CA 3.091 56.184 53.050 0.072 0.000 0.856 75 N CB -0.594 37.931 38.487 0.063 0.000 1.042 75 N HN -0.640 7.761 8.380 0.059 0.014 0.423 76 L N -0.410 120.882 121.223 0.115 0.000 2.012 76 L HA -0.409 4.112 4.340 0.302 0.000 0.210 76 L C 1.945 178.844 176.870 0.049 0.000 1.073 76 L CA 3.348 58.286 54.840 0.164 0.000 0.748 76 L CB -0.438 41.720 42.059 0.166 0.000 0.891 76 L HN -0.416 7.864 8.230 0.084 0.000 0.431 77 S N -1.129 114.570 115.700 -0.001 0.000 2.400 77 S HA -0.373 4.038 4.470 -0.098 0.000 0.232 77 S C 2.094 176.679 174.600 -0.024 0.000 1.025 77 S CA 4.136 62.309 58.200 -0.045 0.000 0.993 77 S CB -0.450 62.731 63.200 -0.033 0.000 0.808 77 S HN 0.059 8.373 8.310 0.006 0.000 0.478 78 N N 1.560 120.280 118.700 0.034 0.000 2.135 78 N HA -0.183 4.571 4.740 0.024 0.000 0.186 78 N C 1.810 177.376 175.510 0.093 0.000 1.027 78 N CA 2.509 55.591 53.050 0.053 0.000 0.849 78 N CB -0.250 38.279 38.487 0.070 0.000 1.002 78 N HN -0.007 8.284 8.380 0.052 0.120 0.425 79 F N 2.418 122.357 119.950 -0.019 0.000 2.075 79 F HA -0.295 4.233 4.527 0.002 0.000 0.297 79 F C 1.135 176.915 175.800 -0.035 0.000 1.113 79 F CA 2.173 60.170 58.000 -0.004 0.000 1.218 79 F CB -0.072 38.954 39.000 0.044 0.000 0.984 79 F HN -0.125 8.326 8.300 0.252 0.000 0.472 80 I N -0.984 119.332 120.570 -0.424 0.000 2.044 80 I HA -0.773 2.872 4.170 -0.875 0.000 0.234 80 I C 2.052 177.954 176.117 -0.358 0.000 1.031 80 I CA 4.375 65.321 61.300 -0.590 0.000 1.305 80 I CB -0.370 37.321 38.000 -0.515 0.000 1.026 80 I HN 0.331 8.438 8.210 -0.172 0.000 0.392 81 K N -1.110 119.167 120.400 -0.204 0.000 2.189 81 K HA -0.416 3.837 4.320 -0.112 0.000 0.207 81 K C 1.870 178.418 176.600 -0.087 0.000 1.046 81 K CA 3.135 59.353 56.287 -0.116 0.000 0.928 81 K CB -0.856 31.604 32.500 -0.067 0.000 0.720 81 K HN -0.490 7.650 8.250 -0.184 0.000 0.458 82 A N -1.557 121.205 122.820 -0.096 0.000 1.930 82 A HA -0.195 4.133 4.320 0.014 0.000 0.217 82 A C 2.033 179.595 177.584 -0.036 0.000 1.175 82 A CA 2.514 54.536 52.037 -0.026 0.000 0.627 82 A CB -0.707 18.323 19.000 0.050 0.000 0.815 82 A HN -0.737 7.189 8.150 -0.126 0.149 0.443 83 M N -1.223 118.265 119.600 -0.188 0.000 2.108 83 M HA -0.413 4.042 4.480 -0.041 0.000 0.261 83 M C 2.255 178.571 176.300 0.026 0.000 1.066 83 M CA 3.836 59.063 55.300 -0.122 0.000 1.107 83 M CB -0.088 32.333 32.600 -0.298 0.000 1.356 83 M HN 0.013 7.978 8.290 -0.356 0.112 0.406 84 V N -2.130 117.770 119.914 -0.024 0.000 2.324 84 V HA -0.381 3.762 4.120 0.038 0.000 0.250 84 V C 1.765 177.903 176.094 0.073 0.000 1.060 84 V CA 3.179 65.493 62.300 0.023 0.000 1.042 84 V CB -1.025 30.792 31.823 -0.010 0.000 0.650 84 V HN -0.514 7.620 8.190 -0.094 0.000 0.450 85 S N -2.265 113.477 115.700 0.070 0.000 2.368 85 S HA -0.268 4.229 4.470 0.046 0.000 0.225 85 S C 1.078 175.757 174.600 0.132 0.000 1.030 85 S CA 2.217 60.465 58.200 0.079 0.000 0.999 85 S CB -0.049 63.194 63.200 0.071 0.000 0.844 85 S HN -0.533 7.708 8.310 0.045 0.096 0.459 86 Y N 0.059 120.383 120.300 0.041 0.000 2.151 86 Y HA -0.306 4.282 4.550 0.063 0.000 0.284 86 Y C 0.562 176.524 175.900 0.102 0.000 1.166 86 Y CA 1.872 60.014 58.100 0.070 0.000 1.163 86 Y CB 0.613 39.125 38.460 0.087 0.000 0.974 86 Y HN -0.923 7.433 8.280 0.276 0.090 0.511 87 G N -4.549 104.378 108.800 0.212 0.000 2.207 87 G HA2 -0.239 3.936 3.960 0.360 0.000 0.193 87 G HA3 -0.239 3.869 3.960 0.248 0.000 0.193 87 G C -1.059 173.965 174.900 0.207 0.000 1.050 87 G CA -0.646 44.612 45.100 0.263 0.000 0.780 87 G HN -0.696 7.734 8.290 0.241 0.005 0.504 88 M N -0.839 118.865 119.600 0.173 0.000 2.114 88 M HA 0.013 4.553 4.480 0.099 0.000 0.280 88 M C -1.135 175.202 176.300 0.062 0.000 1.209 88 M CA 0.331 55.697 55.300 0.109 0.000 1.044 88 M CB 0.954 33.613 32.600 0.098 0.000 1.404 88 M HN -0.754 7.647 8.290 0.184 0.000 0.499 89 N N 0.364 119.084 118.700 0.033 0.000 2.482 89 N HA 0.359 5.105 4.740 0.010 0.000 0.279 89 N C -0.999 174.521 175.510 0.017 0.000 1.182 89 N CA -1.975 51.084 53.050 0.014 0.000 0.969 89 N CB 0.137 38.624 38.487 -0.001 0.000 1.201 89 N HN 0.004 8.407 8.380 0.038 0.000 0.523 90 P HA 0.014 4.436 4.420 0.002 0.000 0.234 90 P C -1.101 176.206 177.300 0.010 0.000 1.167 90 P CA 1.365 64.470 63.100 0.008 0.000 0.763 90 P CB 0.512 32.216 31.700 0.008 0.000 0.835 91 V N -4.658 115.267 119.914 0.017 0.000 3.612 91 V HA 0.153 4.290 4.120 0.028 0.000 0.268 91 V C -1.123 174.997 176.094 0.043 0.000 1.365 91 V CA 0.577 62.894 62.300 0.027 0.000 1.044 91 V CB 1.025 32.862 31.823 0.022 0.000 0.820 91 V HN -0.535 7.579 8.190 0.015 0.085 0.444 92 D N -1.418 119.007 120.400 0.042 0.000 2.323 92 D HA -0.019 4.661 4.640 0.066 0.000 0.239 92 D C 0.039 176.395 176.300 0.093 0.000 1.129 92 D CA 0.969 55.006 54.000 0.062 0.000 0.865 92 D CB -0.228 40.601 40.800 0.049 0.000 0.913 92 D HN -0.014 8.261 8.370 0.030 0.113 0.517 93 L N -4.357 116.914 121.223 0.081 0.000 2.299 93 L HA 0.343 4.759 4.340 0.128 0.000 0.268 93 L C -0.505 176.473 176.870 0.180 0.000 1.012 93 L CA -1.460 53.428 54.840 0.080 0.000 0.816 93 L CB 2.857 44.885 42.059 -0.052 0.000 1.355 93 L HN -0.817 7.320 8.230 0.059 0.129 0.457 94 F N -4.030 115.925 119.950 0.008 0.000 2.591 94 F HA 0.204 4.756 4.527 0.041 0.000 0.309 94 F C -1.375 174.445 175.800 0.034 0.000 1.098 94 F CA -2.135 55.889 58.000 0.039 0.000 0.937 94 F CB 2.949 41.992 39.000 0.073 0.000 1.250 94 F HN -0.168 7.982 8.300 -0.250 0.000 0.447 95 E N 1.806 122.055 120.200 0.083 0.000 2.392 95 E HA 0.074 4.349 4.350 -0.124 0.000 0.256 95 E C 0.785 177.432 176.600 0.078 0.000 1.145 95 E CA -0.668 55.731 56.400 -0.002 0.000 0.929 95 E CB 1.035 30.771 29.700 0.060 0.000 0.998 95 E HN 0.095 8.879 8.360 0.202 -0.302 0.442 96 A N 1.704 124.533 122.820 0.015 0.000 1.898 96 A HA -0.329 4.073 4.320 0.137 0.000 0.216 96 A C 1.164 178.865 177.584 0.195 0.000 1.181 96 A CA 3.932 56.021 52.037 0.087 0.000 0.620 96 A CB -0.454 18.540 19.000 -0.011 0.000 0.819 96 A HN 0.655 8.785 8.150 -0.035 0.000 0.442 97 N N -1.724 117.072 118.700 0.160 0.000 2.120 97 N HA -0.280 4.649 4.740 0.315 0.000 0.188 97 N C 1.489 177.136 175.510 0.227 0.000 1.024 97 N CA 2.805 55.987 53.050 0.220 0.000 0.852 97 N CB -1.119 37.460 38.487 0.154 0.000 1.003 97 N HN 0.367 8.808 8.380 0.102 0.000 0.424 98 D N -1.117 119.413 120.400 0.217 0.000 2.191 98 D HA -0.274 4.409 4.640 0.160 0.052 0.190 98 D C 1.921 178.335 176.300 0.189 0.000 1.007 98 D CA 3.530 57.656 54.000 0.210 0.000 0.865 98 D CB -0.688 40.280 40.800 0.280 0.000 0.929 98 D HN 0.388 8.880 8.370 0.205 0.000 0.447 99 L N -1.623 119.745 121.223 0.242 0.000 2.189 99 L HA -0.071 4.320 4.340 0.084 0.000 0.199 99 L C 1.826 178.796 176.870 0.166 0.000 1.074 99 L CA 2.257 57.192 54.840 0.159 0.000 0.783 99 L CB 0.283 42.437 42.059 0.158 0.000 0.955 99 L HN -0.850 7.574 8.230 0.335 0.006 0.460 100 F N 0.807 120.800 119.950 0.072 0.000 2.015 100 F HA -0.418 4.121 4.527 0.021 0.000 0.297 100 F C 0.295 176.108 175.800 0.021 0.000 1.141 100 F CA 3.536 61.558 58.000 0.037 0.000 1.192 100 F CB 0.413 39.438 39.000 0.041 0.000 0.957 100 F HN -0.171 8.367 8.300 0.396 0.000 0.491 101 E N -4.473 115.784 120.200 0.095 0.000 2.336 101 E HA 0.112 4.359 4.350 -0.172 0.000 0.214 101 E C -1.212 175.395 176.600 0.012 0.000 1.144 101 E CA -0.834 55.552 56.400 -0.023 0.000 1.294 101 E CB -0.488 29.252 29.700 0.065 0.000 1.263 101 E HN -0.364 8.064 8.360 0.285 0.103 0.439 102 S N -4.143 111.567 115.700 0.017 0.000 3.309 102 S HA -0.433 4.145 4.470 0.047 -0.080 0.373 102 S C 0.963 175.595 174.600 0.053 0.000 1.083 102 S CA 0.995 59.214 58.200 0.032 0.000 1.059 102 S CB -1.388 61.813 63.200 0.002 0.000 0.901 102 S HN -0.132 7.990 8.310 0.008 0.192 0.505 103 G N -0.801 108.046 108.800 0.078 0.000 2.527 103 G HA2 -0.272 3.723 3.960 0.060 0.000 0.219 103 G HA3 -0.272 3.745 3.960 0.096 0.000 0.219 103 G C -0.466 174.485 174.900 0.085 0.000 1.117 103 G CA 0.704 45.852 45.100 0.080 0.000 0.759 103 G HN -0.218 8.072 8.290 0.097 0.057 0.556 104 N N -2.189 116.571 118.700 0.099 0.000 3.392 104 N HA 0.020 4.814 4.740 0.090 0.000 0.223 104 N C -1.564 174.018 175.510 0.120 0.000 1.137 104 N CA 0.369 53.484 53.050 0.108 0.000 0.991 104 N CB 1.041 39.603 38.487 0.126 0.000 1.602 104 N HN -0.174 8.111 8.380 0.102 0.157 0.702 105 M N 3.356 123.039 119.600 0.138 0.000 2.382 105 M HA 0.171 4.743 4.480 0.154 0.000 0.247 105 M C 0.926 177.416 176.300 0.318 0.000 1.104 105 M CA 0.681 56.108 55.300 0.212 0.000 1.030 105 M CB 0.816 33.564 32.600 0.247 0.000 1.424 105 M HN 0.541 8.900 8.290 0.116 0.000 0.486 106 T N -1.394 113.319 114.554 0.266 0.000 2.976 106 T HA -0.152 4.455 4.350 0.428 0.000 0.257 106 T C 1.238 176.023 174.700 0.140 0.000 1.051 106 T CA 3.132 65.402 62.100 0.283 0.000 1.141 106 T CB 0.337 69.348 68.868 0.238 0.000 0.881 106 T HN -0.460 8.038 8.240 0.192 -0.143 0.461 107 Q N 1.450 121.328 119.800 0.130 0.000 2.123 107 Q HA -0.214 4.196 4.340 0.116 0.000 0.199 107 Q C 1.973 178.033 176.000 0.099 0.000 0.966 107 Q CA 3.190 59.071 55.803 0.131 0.000 0.845 107 Q CB -0.162 28.680 28.738 0.174 0.000 0.907 107 Q HN -0.628 7.926 8.270 0.140 -0.199 0.439 108 V N -2.343 117.562 119.914 -0.016 0.000 2.548 108 V HA -0.381 3.366 4.120 -0.622 0.000 0.249 108 V C 1.635 177.637 176.094 -0.153 0.000 1.055 108 V CA 3.268 65.354 62.300 -0.356 0.000 1.065 108 V CB -0.674 30.822 31.823 -0.545 0.000 0.681 108 V HN -0.209 8.001 8.190 0.034 0.000 0.462 109 Q N -0.166 119.611 119.800 -0.038 0.000 2.020 109 Q HA -0.375 3.971 4.340 0.009 0.000 0.202 109 Q C 2.177 178.148 176.000 -0.049 0.000 0.982 109 Q CA 3.423 59.190 55.803 -0.060 0.000 0.838 109 Q CB 0.013 28.599 28.738 -0.253 0.000 0.899 109 Q HN -0.718 7.552 8.270 0.000 0.000 0.423 110 V N -2.482 117.415 119.914 -0.029 0.000 2.287 110 V HA -0.453 3.644 4.120 -0.039 0.000 0.248 110 V C 1.956 178.071 176.094 0.035 0.000 1.053 110 V CA 3.645 65.941 62.300 -0.007 0.000 1.027 110 V CB -1.332 30.501 31.823 0.017 0.000 0.646 110 V HN -0.537 7.643 8.190 -0.016 0.000 0.447 111 S N 0.457 116.207 115.700 0.084 0.000 2.378 111 S HA -0.351 4.353 4.470 0.144 -0.147 0.229 111 S C 2.473 177.169 174.600 0.160 0.000 1.052 111 S CA 3.619 61.914 58.200 0.158 0.000 1.084 111 S CB -0.303 63.082 63.200 0.307 0.000 0.950 111 S HN -0.570 7.786 8.310 0.077 0.000 0.440 112 L N -0.361 120.956 121.223 0.158 0.000 2.056 112 L HA -0.343 4.190 4.340 0.322 0.000 0.207 112 L C 2.085 178.981 176.870 0.042 0.000 1.078 112 L CA 2.920 57.887 54.840 0.212 0.000 0.749 112 L CB -0.302 41.918 42.059 0.269 0.000 0.901 112 L HN -0.737 7.562 8.230 0.111 -0.002 0.433 113 L N -2.946 118.264 121.223 -0.021 0.000 2.265 113 L HA -0.402 3.823 4.340 -0.192 0.000 0.215 113 L C 2.037 178.837 176.870 -0.116 0.000 1.117 113 L CA 2.744 57.516 54.840 -0.114 0.000 0.782 113 L CB -0.743 41.258 42.059 -0.095 0.000 0.914 113 L HN -0.382 7.775 8.230 0.005 0.077 0.441 114 A N -0.818 121.978 122.820 -0.039 0.000 1.956 114 A HA -0.012 4.283 4.320 -0.042 0.000 0.212 114 A C 1.653 179.244 177.584 0.011 0.000 1.188 114 A CA 2.493 54.520 52.037 -0.016 0.000 0.675 114 A CB -0.251 18.763 19.000 0.023 0.000 0.845 114 A HN 0.172 8.170 8.150 0.004 0.154 0.455 115 L N -0.826 120.432 121.223 0.058 0.000 2.156 115 L HA -0.305 4.145 4.340 0.183 0.000 0.208 115 L C 1.202 178.113 176.870 0.069 0.000 1.095 115 L CA 2.836 57.758 54.840 0.137 0.000 0.770 115 L CB -0.019 42.177 42.059 0.229 0.000 0.914 115 L HN -0.104 8.092 8.230 0.074 0.078 0.439 116 A N -1.308 121.356 122.820 -0.260 0.000 1.841 116 A HA -0.235 3.693 4.320 -0.654 0.000 0.214 116 A C 1.837 179.178 177.584 -0.405 0.000 1.195 116 A CA 3.648 55.172 52.037 -0.855 0.000 0.611 116 A CB -1.146 16.658 19.000 -1.994 0.000 0.835 116 A HN 0.535 8.514 8.150 -0.254 0.019 0.443 117 G N -2.249 106.364 108.800 -0.313 0.000 2.545 117 G HA2 -0.462 3.381 3.960 -0.195 0.000 0.222 117 G HA3 -0.462 3.419 3.960 -0.132 0.000 0.222 117 G C 1.244 176.117 174.900 -0.045 0.000 1.126 117 G CA 2.151 47.151 45.100 -0.165 0.000 0.754 117 G HN -0.327 7.761 8.290 -0.336 0.000 0.583 118 K N 0.891 121.308 120.400 0.030 0.000 2.076 118 K HA -0.231 4.130 4.320 0.068 0.000 0.204 118 K C 2.136 178.864 176.600 0.213 0.000 1.051 118 K CA 2.215 58.574 56.287 0.120 0.000 0.949 118 K CB 0.032 32.642 32.500 0.184 0.000 0.726 118 K HN -0.853 7.389 8.250 0.017 0.018 0.443 119 A N 0.438 123.449 122.820 0.317 0.000 1.908 119 A HA -0.222 4.448 4.320 0.583 0.000 0.218 119 A C 2.223 179.971 177.584 0.274 0.000 1.181 119 A CA 2.844 55.129 52.037 0.414 0.000 0.627 119 A CB -0.810 18.470 19.000 0.466 0.000 0.818 119 A HN -0.169 8.064 8.150 0.259 0.072 0.445 120 K N -2.442 118.063 120.400 0.175 0.000 2.107 120 K HA -0.408 4.022 4.320 0.183 0.000 0.211 120 K C 2.337 179.005 176.600 0.112 0.000 1.049 120 K CA 2.949 59.313 56.287 0.128 0.000 0.927 120 K CB -0.847 31.670 32.500 0.029 0.000 0.714 120 K HN 0.300 8.606 8.250 0.105 0.007 0.452 121 T N -0.231 114.380 114.554 0.095 0.000 2.684 121 T HA -0.423 3.958 4.350 0.052 0.000 0.267 121 T C 0.956 175.704 174.700 0.080 0.000 1.032 121 T CA 3.243 65.386 62.100 0.072 0.000 1.155 121 T CB -0.614 68.290 68.868 0.059 0.000 0.857 121 T HN -0.504 7.784 8.240 0.095 0.009 0.457 122 K N -2.658 117.811 120.400 0.115 0.000 2.034 122 K HA -0.283 4.091 4.320 0.089 0.000 0.214 122 K C 2.033 178.684 176.600 0.085 0.000 1.051 122 K CA 2.228 58.580 56.287 0.108 0.000 0.931 122 K CB -0.362 32.226 32.500 0.147 0.000 0.715 122 K HN 0.035 8.252 8.250 0.152 0.124 0.446 123 G N -2.861 105.995 108.800 0.093 0.000 2.679 123 G HA2 -0.119 3.881 3.960 0.067 0.000 0.214 123 G HA3 -0.119 3.890 3.960 0.081 0.000 0.214 123 G C -0.418 174.515 174.900 0.055 0.000 1.315 123 G CA 0.371 45.515 45.100 0.074 0.000 0.836 123 G HN -0.106 8.174 8.290 0.116 0.080 0.580 124 L N -2.072 119.182 121.223 0.051 0.000 2.615 124 L HA -0.227 4.132 4.340 0.033 0.000 0.284 124 L C -0.501 176.388 176.870 0.033 0.000 1.237 124 L CA 0.550 55.412 54.840 0.037 0.000 0.905 124 L CB 0.076 42.154 42.059 0.031 0.000 1.149 124 L HN -0.588 7.677 8.230 0.059 0.000 0.499 125 Q N 2.803 122.619 119.800 0.026 0.000 2.297 125 Q HA -0.107 4.247 4.340 0.025 0.000 0.267 125 Q C -0.464 175.547 176.000 0.019 0.000 1.006 125 Q CA 0.697 56.514 55.803 0.022 0.000 0.896 125 Q CB 0.610 29.359 28.738 0.018 0.000 1.186 125 Q HN 0.206 8.491 8.270 0.024 0.000 0.392 126 S N 2.915 118.625 115.700 0.018 0.000 2.689 126 S HA 0.210 4.688 4.470 0.013 0.000 0.306 126 S C -0.273 174.334 174.600 0.012 0.000 1.104 126 S CA -0.990 57.219 58.200 0.015 0.000 0.973 126 S CB 1.529 64.738 63.200 0.016 0.000 1.121 126 S HN 0.075 8.397 8.310 0.020 0.000 0.523 127 G N 0.509 109.315 108.800 0.009 0.000 3.414 127 G HA2 0.293 4.258 3.960 0.008 0.000 0.189 127 G HA3 0.293 4.257 3.960 0.007 0.000 0.189 127 G C -0.950 173.955 174.900 0.008 0.000 1.329 127 G CA -0.502 44.603 45.100 0.008 0.000 0.851 127 G HN -0.137 8.159 8.290 0.009 0.000 0.671 128 V N 4.419 124.337 119.914 0.007 0.000 2.508 128 V HA 0.001 4.126 4.120 0.007 0.000 0.281 128 V C 0.235 176.334 176.094 0.008 0.000 1.041 128 V CA -0.094 62.210 62.300 0.007 0.000 1.016 128 V CB 0.151 31.978 31.823 0.006 0.000 0.984 128 V HN -0.009 8.184 8.190 0.006 0.000 0.478 129 D N 3.817 124.224 120.400 0.011 0.000 2.352 129 D HA -0.063 4.584 4.640 0.012 0.000 0.238 129 D C -0.103 176.203 176.300 0.011 0.000 1.286 129 D CA -0.000 54.008 54.000 0.014 0.000 0.923 129 D CB 0.451 41.265 40.800 0.024 0.000 1.146 129 D HN -0.094 8.283 8.370 0.011 0.000 0.471 130 I N 0.033 120.608 120.570 0.009 0.000 2.142 130 I HA -0.225 3.946 4.170 0.002 0.000 0.240 130 I C 1.057 177.179 176.117 0.007 0.000 1.078 130 I CA 2.173 63.475 61.300 0.003 0.000 1.343 130 I CB 0.230 38.227 38.000 -0.005 0.000 1.046 130 I HN 0.388 8.604 8.210 0.009 0.000 0.405 131 G N -1.989 106.820 108.800 0.015 0.000 2.511 131 G HA2 -0.245 3.730 3.960 0.024 0.000 0.230 131 G HA3 -0.245 3.723 3.960 0.013 0.000 0.230 131 G C -0.910 174.005 174.900 0.026 0.000 1.264 131 G CA -0.532 44.579 45.100 0.019 0.000 0.866 131 G HN -0.119 8.183 8.290 0.019 0.000 0.523 132 V N 0.265 120.207 119.914 0.047 0.000 2.656 132 V HA 0.156 4.301 4.120 0.042 0.000 0.307 132 V C -0.817 175.372 176.094 0.160 0.000 1.051 132 V CA -0.658 61.680 62.300 0.064 0.000 0.893 132 V CB 2.061 33.884 31.823 -0.000 0.000 0.999 132 V HN -0.384 7.841 8.190 0.058 0.000 0.426 133 K N 6.626 127.123 120.400 0.161 0.000 2.358 133 K HA 0.345 4.776 4.320 0.186 0.000 0.260 133 K C -1.060 175.706 176.600 0.277 0.000 0.956 133 K CA -0.369 56.028 56.287 0.183 0.000 0.834 133 K CB 0.170 32.717 32.500 0.079 0.000 1.102 133 K HN 0.172 8.486 8.250 0.107 0.000 0.431 134 Y N 1.027 121.320 120.300 -0.012 0.000 2.480 134 Y HA 0.237 4.782 4.550 -0.009 0.000 0.329 134 Y C -2.140 173.752 175.900 -0.012 0.000 1.127 134 Y CA -1.395 56.698 58.100 -0.011 0.000 1.037 134 Y CB 1.108 39.562 38.460 -0.011 0.000 1.320 134 Y HN 0.023 8.365 8.280 0.104 0.000 0.446 135 S N 4.182 119.847 115.700 -0.058 0.000 2.616 135 S HA 0.289 4.624 4.470 -0.224 0.000 0.276 135 S C -1.374 173.206 174.600 -0.033 0.000 1.159 135 S CA 0.052 58.177 58.200 -0.125 0.000 1.000 135 S CB 1.524 64.649 63.200 -0.125 0.000 1.117 135 S HN 0.141 8.483 8.310 0.052 0.000 0.464 136 E N 6.774 126.960 120.200 -0.022 0.000 2.232 136 E HA 0.282 4.637 4.350 0.007 0.000 0.264 136 E C -1.651 174.942 176.600 -0.011 0.000 0.973 136 E CA -1.013 55.388 56.400 0.002 0.000 0.849 136 E CB 1.128 30.843 29.700 0.024 0.000 1.198 136 E HN 0.082 8.416 8.360 -0.044 0.000 0.407 137 K N -0.479 119.918 120.400 -0.006 0.000 2.139 137 K HA 0.126 4.438 4.320 -0.013 0.000 0.243 137 K C -0.608 175.989 176.600 -0.006 0.000 0.983 137 K CA -0.812 55.470 56.287 -0.008 0.000 0.890 137 K CB 0.770 33.266 32.500 -0.007 0.000 1.090 137 K HN 0.080 8.330 8.250 -0.000 0.000 0.445 138 Q N 0.634 120.430 119.800 -0.007 0.000 2.776 138 Q HA 0.275 4.611 4.340 -0.006 0.000 0.289 138 Q C -2.030 173.967 176.000 -0.006 0.000 0.912 138 Q CA -0.848 54.952 55.803 -0.006 0.000 0.789 138 Q CB 2.089 30.824 28.738 -0.005 0.000 1.498 138 Q HN 0.350 8.615 8.270 -0.008 0.000 0.408 139 E N 0.195 120.392 120.200 -0.006 0.000 2.363 139 E HA 0.239 4.587 4.350 -0.003 0.000 0.281 139 E C -2.079 174.518 176.600 -0.005 0.000 0.953 139 E CA -0.357 56.040 56.400 -0.005 0.000 0.778 139 E CB 2.092 31.789 29.700 -0.005 0.000 1.220 139 E HN 0.211 8.567 8.360 -0.007 0.000 0.431 140 R N 1.658 122.156 120.500 -0.003 0.000 2.604 140 R HA 0.519 4.856 4.340 -0.004 0.000 0.287 140 R C -0.612 175.686 176.300 -0.002 0.000 0.970 140 R CA -0.348 55.751 56.100 -0.002 0.000 0.946 140 R CB 1.170 31.471 30.300 0.002 0.000 1.127 140 R HN 0.341 8.610 8.270 -0.002 0.000 0.473 141 S N 0.993 116.691 115.700 -0.003 0.000 2.556 141 S HA 0.155 4.623 4.470 -0.004 0.000 0.271 141 S C 0.399 174.997 174.600 -0.004 0.000 1.135 141 S CA -0.988 57.209 58.200 -0.004 0.000 0.858 141 S CB 2.333 65.529 63.200 -0.006 0.000 1.114 141 S HN 0.044 8.352 8.310 -0.003 0.000 0.468 142 G N 0.592 109.389 108.800 -0.005 0.000 2.707 142 G HA2 0.066 4.024 3.960 -0.003 0.000 0.204 142 G HA3 0.066 4.022 3.960 -0.007 0.000 0.204 142 G C -1.152 173.742 174.900 -0.009 0.000 1.435 142 G CA -0.088 45.008 45.100 -0.006 0.000 0.890 142 G HN 0.260 8.547 8.290 -0.005 0.000 0.552 143 P HA 0.040 4.447 4.420 -0.023 0.000 0.267 143 P C -1.090 176.200 177.300 -0.017 0.000 1.328 143 P CA -0.498 62.591 63.100 -0.019 0.000 0.990 143 P CB -0.626 31.061 31.700 -0.022 0.000 1.168 144 S N 5.328 121.019 115.700 -0.016 0.000 2.552 144 S HA -0.069 4.394 4.470 -0.012 0.000 0.289 144 S C 1.609 176.200 174.600 -0.016 0.000 1.304 144 S CA 0.169 58.361 58.200 -0.014 0.000 1.063 144 S CB 0.455 63.647 63.200 -0.013 0.000 0.848 144 S HN -0.153 8.147 8.310 -0.016 0.000 0.499 145 S N 5.248 120.940 115.700 -0.013 0.000 2.351 145 S HA -0.170 4.292 4.470 -0.014 0.000 0.220 145 S C 0.825 175.417 174.600 -0.013 0.000 1.035 145 S CA 1.748 59.940 58.200 -0.013 0.000 1.031 145 S CB 0.399 63.593 63.200 -0.010 0.000 0.928 145 S HN 0.411 8.714 8.310 -0.012 0.000 0.433 146 G N 0.000 108.793 108.800 -0.011 0.000 5.446 146 G HA2 0.000 nan 3.960 nan 0.000 0.244 146 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 146 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 146 G HN 0.000 8.284 8.290 -0.011 0.000 0.925