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 1fmm_1_S DATA FIRST_RESID 1 DATA SEQUENCE QKPKLLYCSN GGYFLRIFPD GKVDGTRDRS DPYIQLQFYA ESVGEVYIKS DATA SEQUENCE LETGQYLAMD SDGQLYASQS PSEECLFLER LEENNYNTYK SKVHADKDWF DATA SEQUENCE VGIKKNGKTK PGSRTHFGQK AILFLPLPVS SD 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 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 1 Q C 0.000 176.007 176.000 0.011 0.000 1.003 1 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 2 K N -4.251 116.155 120.400 0.010 0.000 2.469 2 K HA 0.361 4.748 4.320 0.113 0.000 0.143 2 K C -2.588 174.007 176.600 -0.008 0.000 2.062 2 K CA 0.184 56.487 56.287 0.027 0.000 1.292 2 K CB -0.394 32.085 32.500 -0.035 0.000 2.267 2 K HN 0.164 8.415 8.250 0.002 0.000 0.535 3 P HA 0.201 4.620 4.420 -0.111 -0.066 0.307 3 P C -1.948 175.345 177.300 -0.013 0.000 1.306 3 P CA -0.475 62.580 63.100 -0.075 0.000 0.742 3 P CB 1.307 32.944 31.700 -0.105 0.000 1.349 4 K N -6.127 114.254 120.400 -0.031 0.000 2.795 4 K HA 0.145 4.518 4.320 -0.066 -0.093 0.303 4 K C -1.560 175.024 176.600 -0.028 0.000 1.196 4 K CA -0.080 56.200 56.287 -0.012 0.000 1.033 4 K CB 0.711 33.273 32.500 0.103 0.000 1.375 4 K HN 0.214 8.352 8.250 -0.062 0.075 0.420 5 L N -1.908 119.243 121.223 -0.120 0.000 2.468 5 L HA 0.001 4.378 4.340 -0.066 -0.077 0.253 5 L C -0.383 176.550 176.870 0.106 0.000 1.237 5 L CA -0.186 54.604 54.840 -0.084 0.000 0.823 5 L CB 0.349 42.181 42.059 -0.378 0.000 1.124 5 L HN 0.188 8.280 8.230 -0.229 0.000 0.504 6 L N -1.948 119.348 121.223 0.122 0.000 2.504 6 L HA 0.314 4.770 4.340 0.194 0.000 0.249 6 L C -0.481 176.300 176.870 -0.149 0.000 1.120 6 L CA -1.373 53.490 54.840 0.037 0.000 0.997 6 L CB -1.045 40.981 42.059 -0.055 0.000 1.349 6 L HN 0.058 8.232 8.230 0.092 0.112 0.439 7 Y N 5.579 125.919 120.300 0.067 0.000 2.279 7 Y HA 0.097 4.771 4.550 -0.090 -0.178 0.350 7 Y C -0.343 175.458 175.900 -0.163 0.000 1.288 7 Y CA 0.945 59.025 58.100 -0.033 0.000 1.547 7 Y CB 1.969 40.499 38.460 0.117 0.000 1.381 7 Y HN 0.342 8.905 8.280 0.472 0.000 0.630 8 C N -0.347 118.588 119.300 -0.607 0.000 3.090 8 C HA 0.329 5.105 4.460 0.278 -0.150 0.305 8 C C -0.683 174.104 174.990 -0.337 0.000 1.292 8 C CA -2.582 56.349 59.018 -0.144 0.000 1.482 8 C CB 2.968 30.747 27.740 0.064 0.000 1.897 8 C HN -0.117 7.424 8.230 -1.148 0.000 0.469 9 S N 2.829 118.488 115.700 -0.069 0.000 2.607 9 S HA -0.116 4.220 4.470 -0.222 0.000 0.224 9 S C -0.059 174.493 174.600 -0.081 0.000 0.969 9 S CA 1.864 59.990 58.200 -0.123 0.000 0.927 9 S CB -0.062 63.095 63.200 -0.073 0.000 0.772 9 S HN 0.029 8.416 8.310 0.128 0.000 0.533 10 N N 2.364 121.034 118.700 -0.050 0.000 2.994 10 N HA 0.020 4.745 4.740 -0.026 0.000 0.306 10 N C -1.143 174.347 175.510 -0.034 0.000 1.348 10 N CA -0.858 52.177 53.050 -0.026 0.000 1.109 10 N CB -1.060 37.432 38.487 0.009 0.000 1.415 10 N HN -0.540 7.719 8.380 -0.045 0.094 0.529 11 G N -2.223 106.544 108.800 -0.054 0.000 2.797 11 G HA2 -0.191 3.799 3.960 0.050 0.000 0.195 11 G HA3 -0.191 3.852 3.960 0.139 0.000 0.195 11 G C -0.755 174.135 174.900 -0.016 0.000 1.026 11 G CA -0.173 44.952 45.100 0.041 0.000 0.759 11 G HN -0.576 7.607 8.290 -0.090 0.053 0.475 12 G N 1.460 110.095 108.800 -0.275 0.000 2.401 12 G HA2 -0.408 2.754 3.960 -1.579 0.000 0.283 12 G HA3 -0.408 3.377 3.960 -0.291 0.000 0.283 12 G C -1.410 173.157 174.900 -0.555 0.000 1.117 12 G CA 0.152 44.844 45.100 -0.680 0.000 1.051 12 G HN -0.421 7.625 8.290 -0.329 0.046 0.510 13 Y N -2.598 117.329 120.300 -0.621 0.000 2.570 13 Y HA 0.061 4.494 4.550 -0.196 0.000 0.345 13 Y C -1.509 174.230 175.900 -0.267 0.000 1.014 13 Y CA -1.942 55.982 58.100 -0.293 0.000 1.063 13 Y CB 3.959 42.330 38.460 -0.148 0.000 1.272 13 Y HN -0.914 7.022 8.280 -0.574 0.000 0.477 14 F N -0.195 119.933 119.950 0.297 0.000 2.411 14 F HA 0.040 4.715 4.527 0.246 0.000 0.350 14 F C -0.263 175.562 175.800 0.042 0.000 1.114 14 F CA -0.526 57.588 58.000 0.191 0.000 1.135 14 F CB 0.459 39.539 39.000 0.132 0.000 1.120 14 F HN -0.575 7.801 8.300 0.195 0.042 0.495 15 L N 3.582 124.875 121.223 0.118 0.000 2.349 15 L HA 0.755 5.419 4.340 0.062 -0.287 0.275 15 L C -0.106 176.810 176.870 0.076 0.000 1.115 15 L CA -0.194 54.660 54.840 0.023 0.000 0.820 15 L CB 0.905 42.882 42.059 -0.136 0.000 1.135 15 L HN 0.320 8.425 8.230 0.070 0.167 0.445 16 R N 1.011 121.560 120.500 0.082 0.000 2.902 16 R HA 0.491 4.843 4.340 0.020 0.000 0.264 16 R C -2.489 173.854 176.300 0.070 0.000 1.059 16 R CA -1.534 54.597 56.100 0.052 0.000 0.935 16 R CB 3.052 33.382 30.300 0.051 0.000 1.325 16 R HN 0.496 8.827 8.270 0.101 0.000 0.438 17 I N -5.653 114.944 120.570 0.045 0.000 2.534 17 I HA 0.618 5.071 4.170 0.124 -0.209 0.288 17 I C -2.208 173.988 176.117 0.132 0.000 1.077 17 I CA -0.947 60.403 61.300 0.085 0.000 1.051 17 I CB 3.318 41.337 38.000 0.032 0.000 1.234 17 I HN 0.010 8.218 8.210 -0.003 0.000 0.425 18 F N 7.510 127.479 119.950 0.033 0.000 2.220 18 F HA 0.458 5.015 4.527 0.050 0.000 0.266 18 F C -0.338 175.485 175.800 0.038 0.000 1.279 18 F CA 0.287 58.315 58.000 0.047 0.000 1.066 18 F CB -1.887 37.154 39.000 0.068 0.000 0.981 18 F HN -0.412 8.218 8.300 0.292 -0.155 0.537 19 P HA 0.010 4.652 4.420 0.369 0.000 0.212 19 P C 1.000 178.388 177.300 0.146 0.000 1.163 19 P CA 1.835 65.087 63.100 0.254 0.000 0.892 19 P CB -0.014 31.703 31.700 0.028 0.000 0.766 20 D N -1.628 118.833 120.400 0.101 0.000 2.400 20 D HA -0.040 4.664 4.640 0.106 0.000 0.243 20 D C 0.072 176.463 176.300 0.152 0.000 1.184 20 D CA -0.033 54.031 54.000 0.107 0.000 0.853 20 D CB -1.530 39.314 40.800 0.073 0.000 0.944 20 D HN 0.010 8.417 8.370 0.062 0.000 0.501 21 G N -1.509 107.371 108.800 0.134 0.000 2.180 21 G HA2 -0.455 3.545 3.960 0.068 0.000 0.263 21 G HA3 -0.455 3.571 3.960 0.110 0.000 0.263 21 G C -0.590 174.389 174.900 0.132 0.000 0.989 21 G CA 0.861 46.027 45.100 0.110 0.000 0.692 21 G HN -0.666 7.584 8.290 0.126 0.116 0.526 22 K N 0.000 120.485 120.400 0.142 0.000 2.402 22 K HA -0.102 4.311 4.320 0.155 0.000 0.285 22 K C -0.194 176.486 176.600 0.132 0.000 1.054 22 K CA 0.491 56.859 56.287 0.135 0.000 1.001 22 K CB 0.347 32.908 32.500 0.101 0.000 0.946 22 K HN -0.405 7.836 8.250 0.134 0.089 0.473 23 V N 4.640 124.636 119.914 0.136 0.000 2.953 23 V HA 0.350 4.726 4.120 0.122 -0.183 0.304 23 V C -0.599 175.569 176.094 0.123 0.000 1.073 23 V CA 0.441 62.821 62.300 0.133 0.000 1.064 23 V CB 0.906 32.824 31.823 0.158 0.000 1.047 23 V HN -0.496 7.784 8.190 0.149 0.000 0.478 24 D N -1.380 119.090 120.400 0.117 0.000 2.685 24 D HA 0.140 4.874 4.640 0.079 -0.047 0.236 24 D C -1.670 174.693 176.300 0.104 0.000 1.233 24 D CA -0.549 53.511 54.000 0.100 0.000 0.760 24 D CB 2.882 43.750 40.800 0.112 0.000 1.410 24 D HN 0.585 8.926 8.370 0.118 0.099 0.439 25 G N -2.463 106.378 108.800 0.068 0.000 2.333 25 G HA2 0.167 4.286 3.960 0.154 0.000 0.290 25 G HA3 0.167 4.154 3.960 0.045 0.000 0.290 25 G C -1.191 173.887 174.900 0.297 0.000 1.150 25 G CA -0.457 44.726 45.100 0.138 0.000 0.895 25 G HN 0.381 8.679 8.290 0.009 -0.003 0.444 26 T N 5.281 120.065 114.554 0.382 0.000 2.963 26 T HA 0.409 5.014 4.350 0.425 0.000 0.328 26 T C -0.144 174.769 174.700 0.355 0.000 1.048 26 T CA -1.852 60.479 62.100 0.385 0.000 1.033 26 T CB 1.166 70.203 68.868 0.281 0.000 1.010 26 T HN 0.324 8.688 8.240 0.356 0.090 0.469 27 R N 4.323 124.887 120.500 0.105 0.000 2.357 27 R HA -0.107 4.031 4.340 -0.338 0.000 0.202 27 R C 0.048 176.466 176.300 0.196 0.000 1.047 27 R CA 1.027 57.053 56.100 -0.123 0.000 1.034 27 R CB -0.551 29.454 30.300 -0.492 0.000 0.875 27 R HN 0.157 8.519 8.270 0.154 0.000 0.473 28 D N 1.559 122.110 120.400 0.251 0.000 2.558 28 D HA 0.158 4.877 4.640 0.131 0.000 0.221 28 D C 0.134 176.545 176.300 0.185 0.000 1.143 28 D CA 0.191 54.298 54.000 0.178 0.000 1.010 28 D CB -1.248 39.623 40.800 0.120 0.000 1.068 28 D HN -0.428 8.002 8.370 0.248 0.088 0.511 29 R N 2.058 122.680 120.500 0.203 0.000 2.200 29 R HA -0.296 3.820 4.340 -0.374 0.000 0.234 29 R C 0.326 176.548 176.300 -0.131 0.000 1.127 29 R CA 2.479 58.477 56.100 -0.169 0.000 0.989 29 R CB -0.479 29.626 30.300 -0.324 0.000 0.869 29 R HN -0.565 7.874 8.270 0.359 0.046 0.459 30 S N -1.767 113.908 115.700 -0.041 0.000 2.423 30 S HA -0.131 4.303 4.470 -0.061 0.000 0.231 30 S C -0.100 174.472 174.600 -0.047 0.000 1.014 30 S CA 2.113 60.287 58.200 -0.044 0.000 0.965 30 S CB -0.054 63.136 63.200 -0.017 0.000 0.785 30 S HN -0.193 8.058 8.310 0.010 0.064 0.495 31 D N 2.281 122.662 120.400 -0.031 0.000 2.586 31 D HA -0.077 4.537 4.640 -0.043 0.000 0.234 31 D C -0.788 175.479 176.300 -0.055 0.000 1.132 31 D CA -0.184 53.791 54.000 -0.041 0.000 0.860 31 D CB 0.964 41.752 40.800 -0.019 0.000 1.159 31 D HN -0.594 7.604 8.370 -0.009 0.166 0.490 32 P HA -0.091 4.287 4.420 -0.070 0.000 0.247 32 P C -1.857 175.459 177.300 0.026 0.000 1.225 32 P CA 0.453 63.499 63.100 -0.090 0.000 0.768 32 P CB 0.396 31.986 31.700 -0.183 0.000 1.020 33 Y N -5.138 115.059 120.300 -0.172 0.000 2.988 33 Y HA 0.203 4.665 4.550 -0.146 0.000 0.241 33 Y C -1.937 173.857 175.900 -0.177 0.000 0.904 33 Y CA -1.807 56.184 58.100 -0.183 0.000 1.146 33 Y CB -0.552 37.768 38.460 -0.235 0.000 1.178 33 Y HN -0.338 7.810 8.280 0.020 0.144 0.584 34 I N -6.572 113.984 120.570 -0.022 0.000 3.817 34 I HA 0.395 4.537 4.170 -0.048 0.000 0.322 34 I C -1.694 174.375 176.117 -0.080 0.000 1.512 34 I CA -1.705 59.568 61.300 -0.046 0.000 1.066 34 I CB 1.185 39.183 38.000 -0.003 0.000 1.336 34 I HN -0.830 7.372 8.210 -0.015 0.000 0.539 35 Q N -0.647 119.091 119.800 -0.103 0.000 2.500 35 Q HA -0.025 4.231 4.340 -0.139 0.000 0.215 35 Q C -1.095 174.838 176.000 -0.111 0.000 1.062 35 Q CA 0.977 56.707 55.803 -0.122 0.000 0.996 35 Q CB 1.099 29.766 28.738 -0.118 0.000 1.239 35 Q HN -0.538 7.681 8.270 -0.084 0.000 0.578 36 L N -3.429 117.736 121.223 -0.097 0.000 2.630 36 L HA 0.650 4.998 4.340 -0.119 -0.079 0.249 36 L C -1.955 174.872 176.870 -0.071 0.000 1.130 36 L CA -0.837 53.957 54.840 -0.077 0.000 0.987 36 L CB 4.632 46.682 42.059 -0.015 0.000 1.575 36 L HN 0.181 8.266 8.230 -0.095 0.088 0.386 37 Q N -2.899 116.884 119.800 -0.029 0.000 2.443 37 Q HA 0.085 4.483 4.340 0.097 0.000 0.258 37 Q C -2.863 173.242 176.000 0.176 0.000 0.967 37 Q CA -0.201 55.618 55.803 0.027 0.000 0.951 37 Q CB 3.717 32.331 28.738 -0.208 0.000 1.459 37 Q HN -0.187 8.107 8.270 -0.022 -0.037 0.415 38 F N 6.539 126.611 119.950 0.204 0.000 2.325 38 F HA 0.343 4.934 4.527 0.108 0.000 0.369 38 F C -2.343 173.723 175.800 0.443 0.000 1.095 38 F CA -2.408 55.708 58.000 0.193 0.000 1.082 38 F CB 0.405 39.463 39.000 0.097 0.000 1.289 38 F HN 0.108 8.688 8.300 0.467 0.000 0.462 39 Y N 5.827 126.094 120.300 -0.054 0.000 2.605 39 Y HA 0.174 4.402 4.550 -0.537 0.000 0.343 39 Y C -1.320 174.644 175.900 0.106 0.000 1.036 39 Y CA -1.773 56.214 58.100 -0.189 0.000 1.065 39 Y CB 4.343 42.739 38.460 -0.108 0.000 1.288 39 Y HN -0.412 8.155 8.280 0.479 0.000 0.481 40 A N 1.333 124.254 122.820 0.168 0.000 2.387 40 A HA 0.562 5.166 4.320 0.316 -0.095 0.303 40 A C -1.440 176.256 177.584 0.188 0.000 1.145 40 A CA -1.273 50.906 52.037 0.238 0.000 0.801 40 A CB 2.229 21.364 19.000 0.225 0.000 1.342 40 A HN 0.194 8.356 8.150 0.020 0.000 0.440 41 E N 0.798 121.102 120.200 0.173 0.000 2.101 41 E HA 0.003 4.439 4.350 0.144 0.000 0.194 41 E C -0.168 176.487 176.600 0.090 0.000 0.950 41 E CA 0.868 57.351 56.400 0.137 0.000 0.917 41 E CB 1.148 30.930 29.700 0.137 0.000 0.963 41 E HN 0.632 9.094 8.360 0.170 0.000 0.476 42 S N -3.515 112.231 115.700 0.076 0.000 2.556 42 S HA 0.205 4.708 4.470 0.054 0.000 0.280 42 S C -1.258 173.371 174.600 0.049 0.000 1.141 42 S CA 0.068 58.301 58.200 0.055 0.000 0.883 42 S CB 0.929 64.154 63.200 0.042 0.000 1.103 42 S HN -0.333 8.024 8.310 0.078 0.000 0.453 43 V N 3.310 123.248 119.914 0.041 0.000 0.685 43 V HA -0.172 3.961 4.120 0.022 0.000 0.092 43 V C -1.143 174.974 176.094 0.039 0.000 0.866 43 V CA 1.001 63.320 62.300 0.031 0.000 3.115 43 V CB -0.152 31.684 31.823 0.022 0.000 0.242 43 V HN 0.352 8.567 8.190 0.040 0.000 0.182 44 G N 1.425 110.250 108.800 0.041 0.000 4.000 44 G HA2 0.297 4.292 3.960 0.059 0.000 0.260 44 G HA3 0.297 4.271 3.960 0.024 0.000 0.260 44 G C -2.132 172.807 174.900 0.065 0.000 1.047 44 G CA 0.249 45.377 45.100 0.047 0.000 0.860 44 G HN 0.339 8.651 8.290 0.037 0.000 0.464 45 E N -0.607 119.639 120.200 0.077 0.000 2.227 45 E HA 0.582 5.028 4.350 0.098 -0.037 0.268 45 E C -1.256 175.445 176.600 0.169 0.000 0.990 45 E CA -1.743 54.717 56.400 0.101 0.000 0.856 45 E CB 2.561 32.298 29.700 0.062 0.000 1.159 45 E HN -0.598 7.805 8.360 0.070 0.000 0.401 46 V N -4.634 115.426 119.914 0.243 0.000 3.167 46 V HA 0.608 4.900 4.120 0.287 0.000 0.310 46 V C -2.216 174.051 176.094 0.289 0.000 1.207 46 V CA -2.403 60.103 62.300 0.343 0.000 1.059 46 V CB 3.495 35.657 31.823 0.565 0.000 1.079 46 V HN 0.072 8.365 8.190 0.238 0.040 0.446 47 Y N -0.074 120.349 120.300 0.205 0.000 2.332 47 Y HA 0.328 4.841 4.550 -0.062 0.000 0.326 47 Y C -0.626 175.369 175.900 0.157 0.000 0.978 47 Y CA -2.264 55.894 58.100 0.096 0.000 1.205 47 Y CB 2.370 40.885 38.460 0.091 0.000 1.131 47 Y HN 0.209 8.642 8.280 0.460 0.123 0.462 48 I N 3.209 124.013 120.570 0.389 0.000 3.432 48 I HA 0.545 4.974 4.170 0.231 -0.120 0.291 48 I C -0.614 175.502 176.117 -0.002 0.000 1.127 48 I CA -0.835 60.591 61.300 0.209 0.000 0.962 48 I CB 1.296 39.429 38.000 0.221 0.000 1.550 48 I HN 0.464 8.851 8.210 0.295 0.000 0.736 49 K N -1.428 118.894 120.400 -0.130 0.000 2.435 49 K HA 0.443 4.597 4.320 -0.593 -0.190 0.251 49 K C -1.717 174.742 176.600 -0.236 0.000 0.954 49 K CA -1.254 54.818 56.287 -0.358 0.000 0.820 49 K CB 4.020 36.263 32.500 -0.430 0.000 1.292 49 K HN -0.250 8.022 8.250 -0.051 -0.053 0.436 50 S N 3.595 119.118 115.700 -0.294 0.000 2.437 50 S HA 0.256 4.635 4.470 -0.153 0.000 0.305 50 S C -0.689 173.741 174.600 -0.283 0.000 1.109 50 S CA -0.956 57.113 58.200 -0.218 0.000 1.099 50 S CB 0.407 63.500 63.200 -0.179 0.000 1.004 50 S HN 0.315 8.281 8.310 -0.422 0.091 0.475 51 L N 4.744 125.815 121.223 -0.254 0.000 0.598 51 L HA -0.372 3.948 4.340 -0.249 -0.130 0.356 51 L C 0.579 177.296 176.870 -0.255 0.000 1.008 51 L CA 1.650 56.299 54.840 -0.317 0.000 1.223 51 L CB -0.292 41.412 42.059 -0.591 0.000 0.045 51 L HN 0.693 8.743 8.230 -0.190 0.067 0.093 52 E N -1.492 118.603 120.200 -0.176 0.000 2.418 52 E HA -0.272 3.984 4.350 -0.157 0.000 0.197 52 E C 0.432 176.945 176.600 -0.144 0.000 1.026 52 E CA 2.163 58.489 56.400 -0.125 0.000 0.862 52 E CB 0.006 29.689 29.700 -0.028 0.000 0.799 52 E HN 0.405 8.692 8.360 -0.121 0.000 0.518 53 T N -6.927 107.511 114.554 -0.193 0.000 3.228 53 T HA -0.165 4.148 4.350 -0.062 0.000 0.261 53 T C 0.548 175.132 174.700 -0.194 0.000 1.171 53 T CA 0.176 62.181 62.100 -0.157 0.000 1.056 53 T CB -1.067 67.663 68.868 -0.231 0.000 0.938 53 T HN -0.559 7.450 8.240 -0.291 0.056 0.539 54 G N 1.169 109.802 108.800 -0.278 0.000 2.350 54 G HA2 -0.414 3.255 3.960 -0.485 0.000 0.298 54 G HA3 -0.414 3.362 3.960 -0.306 0.000 0.298 54 G C -0.132 174.441 174.900 -0.546 0.000 1.037 54 G CA 0.681 45.539 45.100 -0.403 0.000 1.074 54 G HN -0.311 7.658 8.290 -0.267 0.161 0.511 55 Q N 0.043 119.517 119.800 -0.545 0.000 2.722 55 Q HA -0.003 4.183 4.340 -0.257 0.000 0.187 55 Q C -0.423 174.892 176.000 -1.142 0.000 1.110 55 Q CA 0.637 56.133 55.803 -0.513 0.000 0.798 55 Q CB 1.463 30.048 28.738 -0.255 0.000 3.872 55 Q HN -0.278 7.715 8.270 -0.461 0.000 0.411 56 Y N -5.525 114.650 120.300 -0.207 0.000 3.141 56 Y HA 0.327 4.875 4.550 -0.254 -0.151 0.290 56 Y C -0.257 175.562 175.900 -0.135 0.000 1.817 56 Y CA -0.907 57.067 58.100 -0.209 0.000 1.067 56 Y CB 3.430 41.738 38.460 -0.254 0.000 1.645 56 Y HN 0.144 8.335 8.280 -0.148 0.000 0.470 57 L N -0.165 121.079 121.223 0.034 0.000 2.513 57 L HA 0.308 4.682 4.340 -0.098 -0.093 0.261 57 L C -2.302 174.379 176.870 -0.316 0.000 0.945 57 L CA -0.186 54.637 54.840 -0.028 0.000 0.848 57 L CB 5.076 47.312 42.059 0.295 0.000 1.334 57 L HN 0.247 8.549 8.230 0.119 0.000 0.407 58 A N 3.540 126.318 122.820 -0.070 0.000 2.549 58 A HA 0.575 4.864 4.320 -0.052 0.000 0.297 58 A C -2.456 175.400 177.584 0.455 0.000 1.061 58 A CA -1.578 50.532 52.037 0.121 0.000 0.690 58 A CB 3.885 22.996 19.000 0.184 0.000 1.287 58 A HN 1.058 9.136 8.150 -0.119 0.000 0.402 59 M N 1.973 121.857 119.600 0.473 0.000 2.227 59 M HA 0.063 4.870 4.480 0.287 -0.155 0.349 59 M C -0.636 175.789 176.300 0.208 0.000 1.443 59 M CA 0.645 56.112 55.300 0.279 0.000 1.110 59 M CB 0.962 33.646 32.600 0.139 0.000 1.773 59 M HN 0.318 8.900 8.290 0.488 0.000 0.463 60 D N 6.109 126.626 120.400 0.195 0.000 2.548 60 D HA -0.214 4.380 4.640 -0.077 0.000 0.231 60 D C 0.226 176.450 176.300 -0.126 0.000 1.142 60 D CA 1.155 55.154 54.000 -0.002 0.000 0.866 60 D CB 1.771 42.561 40.800 -0.017 0.000 1.190 60 D HN -0.315 8.082 8.370 0.226 0.108 0.469 61 S N 2.948 118.555 115.700 -0.155 0.000 4.051 61 S HA -0.148 4.225 4.470 -0.161 0.000 0.215 61 S C -1.106 173.381 174.600 -0.188 0.000 1.289 61 S CA 1.261 59.364 58.200 -0.160 0.000 0.907 61 S CB -0.908 62.214 63.200 -0.130 0.000 1.603 61 S HN 0.388 8.588 8.310 -0.183 0.000 0.453 62 D N 2.495 122.718 120.400 -0.296 0.000 1.083 62 D HA 0.027 4.513 4.640 -0.257 0.000 0.827 62 D C -0.289 175.557 176.300 -0.756 0.000 0.597 62 D CA 1.037 54.837 54.000 -0.333 0.000 1.220 62 D CB 1.082 41.767 40.800 -0.193 0.000 1.950 62 D HN 0.339 8.448 8.370 -0.367 0.041 0.370 63 G N -1.844 106.480 108.800 -0.792 0.000 3.743 63 G HA2 -0.158 2.374 3.960 -2.379 0.000 0.220 63 G HA3 -0.158 2.757 3.960 -1.741 0.000 0.220 63 G C -1.414 173.297 174.900 -0.315 0.000 0.914 63 G CA 0.614 44.862 45.100 -1.420 0.000 0.851 63 G HN -0.067 7.834 8.290 -0.471 0.107 0.573 64 Q N -1.242 118.485 119.800 -0.122 0.000 2.697 64 Q HA -0.051 4.366 4.340 0.128 0.000 0.196 64 Q C -1.113 174.962 176.000 0.126 0.000 1.121 64 Q CA 0.163 56.003 55.803 0.062 0.000 1.151 64 Q CB 1.237 30.011 28.738 0.060 0.000 1.250 64 Q HN -0.457 7.695 8.270 -0.196 0.000 0.658 65 L N -0.764 120.571 121.223 0.186 0.000 2.376 65 L HA 0.435 5.078 4.340 0.283 -0.133 0.275 65 L C -2.103 174.930 176.870 0.272 0.000 0.987 65 L CA -0.753 54.233 54.840 0.244 0.000 0.828 65 L CB 2.279 44.471 42.059 0.222 0.000 1.249 65 L HN -0.005 8.329 8.230 0.172 0.000 0.409 66 Y N 5.301 125.691 120.300 0.150 0.000 2.598 66 Y HA 0.634 5.406 4.550 0.114 -0.153 0.340 66 Y C -2.329 173.661 175.900 0.151 0.000 1.038 66 Y CA -3.606 54.567 58.100 0.122 0.000 1.100 66 Y CB 3.661 42.168 38.460 0.078 0.000 1.281 66 Y HN 0.944 9.446 8.280 0.369 0.000 0.488 67 A N 1.508 124.065 122.820 -0.438 0.000 2.488 67 A HA -0.073 4.108 4.320 -0.231 0.000 0.249 67 A C -0.816 176.241 177.584 -0.878 0.000 1.083 67 A CA 0.160 51.940 52.037 -0.428 0.000 0.768 67 A CB -0.213 18.678 19.000 -0.182 0.000 1.017 67 A HN 0.514 8.511 8.150 -0.188 0.040 0.496 68 S N 2.108 117.528 115.700 -0.466 0.000 2.580 68 S HA -0.228 3.842 4.470 -0.665 0.000 0.274 68 S C 0.067 174.692 174.600 0.042 0.000 1.329 68 S CA 0.088 58.116 58.200 -0.287 0.000 1.036 68 S CB 1.336 64.577 63.200 0.068 0.000 0.919 68 S HN -0.546 7.537 8.310 -0.224 0.093 0.515 69 Q N 5.014 124.906 119.800 0.153 0.000 2.548 69 Q HA 0.192 4.720 4.340 0.314 0.000 0.230 69 Q C 0.554 176.591 176.000 0.061 0.000 0.899 69 Q CA 0.493 56.419 55.803 0.205 0.000 0.936 69 Q CB 2.160 31.013 28.738 0.193 0.000 1.114 69 Q HN -0.048 8.364 8.270 0.235 0.000 0.606 70 S N -1.559 114.173 115.700 0.054 0.000 2.654 70 S HA 0.413 4.827 4.470 -0.094 0.000 0.283 70 S C -1.494 173.076 174.600 -0.050 0.000 1.180 70 S CA -2.469 55.711 58.200 -0.034 0.000 1.021 70 S CB 1.088 64.300 63.200 0.021 0.000 1.018 70 S HN -0.031 8.371 8.310 0.154 0.000 0.532 71 P HA 0.145 4.708 4.420 0.237 0.000 0.313 71 P C -0.748 176.523 177.300 -0.047 0.000 1.419 71 P CA -0.239 62.874 63.100 0.022 0.000 0.842 71 P CB 0.556 32.254 31.700 -0.004 0.000 2.041 72 S N -4.627 111.040 115.700 -0.055 0.000 3.400 72 S HA -0.347 4.093 4.470 -0.051 0.000 0.854 72 S C 1.266 175.789 174.600 -0.129 0.000 1.167 72 S CA -0.059 58.100 58.200 -0.067 0.000 0.985 72 S CB 0.836 64.011 63.200 -0.041 0.000 0.666 72 S HN -0.282 8.008 8.310 -0.033 0.000 0.276 73 E N 3.461 123.604 120.200 -0.093 0.000 2.169 73 E HA -0.472 3.801 4.350 -0.129 0.000 0.202 73 E C 1.435 177.972 176.600 -0.104 0.000 1.016 73 E CA 2.443 58.785 56.400 -0.097 0.000 0.817 73 E CB -0.206 29.472 29.700 -0.036 0.000 0.736 73 E HN 0.535 8.857 8.360 -0.063 0.000 0.462 74 E N 0.289 120.447 120.200 -0.069 0.000 2.114 74 E HA -0.260 4.088 4.350 -0.002 0.000 0.199 74 E C 1.871 178.428 176.600 -0.071 0.000 1.008 74 E CA 2.369 58.750 56.400 -0.032 0.000 0.810 74 E CB -0.160 29.535 29.700 -0.008 0.000 0.739 74 E HN -0.356 7.969 8.360 -0.055 0.002 0.456 75 C N -0.468 118.712 119.300 -0.200 0.000 2.439 75 C HA 0.024 4.243 4.460 -0.402 0.000 0.411 75 C C -1.089 173.300 174.990 -1.003 0.000 1.337 75 C CA -0.113 58.635 59.018 -0.451 0.000 1.716 75 C CB -1.925 25.665 27.740 -0.251 0.000 2.332 75 C HN -0.258 7.798 8.230 -0.165 0.075 0.594 76 L N -1.216 119.643 121.223 -0.607 0.000 2.558 76 L HA 0.520 4.429 4.340 -0.855 -0.082 0.260 76 L C -1.699 175.033 176.870 -0.230 0.000 1.130 76 L CA -1.392 53.130 54.840 -0.529 0.000 1.049 76 L CB 2.949 44.875 42.059 -0.222 0.000 1.758 76 L HN -0.559 7.367 8.230 -0.331 0.106 0.555 77 F N -7.974 111.943 119.950 -0.055 0.000 3.397 77 F HA 0.261 4.717 4.527 -0.057 0.036 0.327 77 F C -1.365 174.415 175.800 -0.032 0.000 1.143 77 F CA -1.168 56.828 58.000 -0.005 0.000 0.864 77 F CB 3.061 42.132 39.000 0.118 0.000 1.530 77 F HN -0.489 7.919 8.300 0.112 -0.041 0.498 78 L N -3.672 117.601 121.223 0.085 0.000 2.286 78 L HA 0.665 5.126 4.340 0.000 -0.120 0.265 78 L C -1.542 175.357 176.870 0.049 0.000 1.012 78 L CA -1.322 53.490 54.840 -0.046 0.000 0.818 78 L CB 4.478 46.343 42.059 -0.323 0.000 1.337 78 L HN -0.272 8.000 8.230 0.070 0.000 0.438 79 E N -0.096 120.120 120.200 0.027 0.000 2.373 79 E HA 0.239 4.550 4.350 -0.066 0.000 0.251 79 E C -1.677 174.901 176.600 -0.038 0.000 0.923 79 E CA -0.627 55.784 56.400 0.018 0.000 0.798 79 E CB 2.154 31.945 29.700 0.152 0.000 1.303 79 E HN 0.318 8.691 8.360 0.022 0.000 0.412 80 R N 2.955 123.373 120.500 -0.137 0.000 2.539 80 R HA 0.326 4.623 4.340 -0.072 0.000 0.295 80 R C -2.393 173.780 176.300 -0.212 0.000 1.138 80 R CA -0.975 55.060 56.100 -0.109 0.000 0.936 80 R CB 2.395 32.679 30.300 -0.026 0.000 1.182 80 R HN -0.216 7.887 8.270 -0.279 0.000 0.459 81 L N 6.840 127.955 121.223 -0.180 0.000 2.296 81 L HA 0.450 4.780 4.340 -0.313 -0.178 0.286 81 L C 0.541 177.304 176.870 -0.178 0.000 1.023 81 L CA -1.446 53.262 54.840 -0.220 0.000 0.812 81 L CB 1.610 43.584 42.059 -0.141 0.000 1.223 81 L HN -0.032 8.131 8.230 -0.112 0.000 0.421 82 E N 7.491 127.538 120.200 -0.254 0.000 2.267 82 E HA -0.292 3.969 4.350 -0.148 0.000 0.300 82 E C -0.010 176.517 176.600 -0.121 0.000 0.847 82 E CA 1.731 58.011 56.400 -0.201 0.000 1.615 82 E CB -0.401 29.118 29.700 -0.302 0.000 0.790 82 E HN 0.318 8.454 8.360 -0.374 0.000 0.587 83 E N 0.550 120.688 120.200 -0.104 0.000 2.013 83 E HA -0.114 4.215 4.350 -0.035 0.000 0.194 83 E C -0.217 176.364 176.600 -0.032 0.000 0.973 83 E CA 1.428 57.800 56.400 -0.045 0.000 0.842 83 E CB 0.786 30.477 29.700 -0.015 0.000 0.801 83 E HN 0.148 8.427 8.360 -0.135 0.000 0.476 84 N N -1.670 117.023 118.700 -0.012 0.000 2.932 84 N HA 0.061 4.811 4.740 0.017 0.000 0.242 84 N C -2.112 173.447 175.510 0.082 0.000 1.351 84 N CA 0.655 53.723 53.050 0.029 0.000 0.785 84 N CB 1.025 39.539 38.487 0.044 0.000 1.501 84 N HN -0.193 8.181 8.380 -0.009 0.000 0.584 85 N N 2.976 121.735 118.700 0.098 0.000 2.493 85 N HA -0.047 4.828 4.740 0.226 0.000 0.313 85 N C -2.668 173.064 175.510 0.370 0.000 0.648 85 N CA 0.900 54.110 53.050 0.266 0.000 0.686 85 N CB 1.461 40.202 38.487 0.423 0.000 2.364 85 N HN 0.306 8.705 8.380 0.032 0.000 1.326 86 Y N -5.180 115.160 120.300 0.066 0.000 2.552 86 Y HA 0.478 5.139 4.550 0.114 -0.042 0.337 86 Y C -2.225 173.635 175.900 -0.067 0.000 1.094 86 Y CA -3.032 55.109 58.100 0.069 0.000 1.028 86 Y CB 1.300 39.839 38.460 0.132 0.000 1.321 86 Y HN -0.653 7.480 8.280 -0.244 0.000 0.456 87 N N 1.402 119.995 118.700 -0.178 0.000 2.225 87 N HA 0.651 5.293 4.740 -0.456 -0.176 0.298 87 N C 1.317 176.358 175.510 -0.782 0.000 1.076 87 N CA -1.636 51.059 53.050 -0.592 0.000 0.792 87 N CB 3.136 41.021 38.487 -1.004 0.000 1.498 87 N HN 0.575 8.882 8.380 0.013 0.082 0.474 88 T N 4.284 118.492 114.554 -0.575 0.000 2.210 88 T HA -0.346 3.901 4.350 -0.326 -0.092 0.204 88 T C -0.319 173.964 174.700 -0.695 0.000 1.651 88 T CA 2.547 64.396 62.100 -0.419 0.000 1.240 88 T CB 0.348 69.200 68.868 -0.028 0.000 0.866 88 T HN 0.660 8.645 8.240 -0.424 0.000 0.385 89 Y N -5.537 114.665 120.300 -0.162 0.000 2.529 89 Y HA -0.304 4.369 4.550 -0.099 -0.182 0.312 89 Y C -0.871 174.726 175.900 -0.505 0.000 1.638 89 Y CA 0.407 58.376 58.100 -0.219 0.000 1.453 89 Y CB -0.522 37.888 38.460 -0.083 0.000 2.046 89 Y HN -0.324 7.718 8.280 -0.397 0.000 0.323 90 K N -1.300 118.633 120.400 -0.779 0.000 7.484 90 K HA -0.459 1.041 4.320 -4.700 0.000 0.590 90 K C -2.244 173.803 176.600 -0.922 0.000 2.588 90 K CA 1.394 56.588 56.287 -1.822 0.000 2.018 90 K CB 0.216 32.161 32.500 -0.925 0.000 2.133 90 K HN 0.380 8.356 8.250 -0.457 0.000 0.239 91 S N 1.813 117.241 115.700 -0.453 0.000 3.067 91 S HA 0.128 4.540 4.470 -0.097 0.000 0.289 91 S C -2.371 172.410 174.600 0.302 0.000 1.228 91 S CA 0.012 58.161 58.200 -0.084 0.000 1.557 91 S CB 0.921 63.962 63.200 -0.265 0.000 1.282 91 S HN 0.440 8.502 8.310 -0.413 0.000 0.359 92 K N -1.950 118.567 120.400 0.193 0.000 2.908 92 K HA 0.192 4.682 4.320 0.125 -0.095 0.290 92 K C -1.067 175.581 176.600 0.080 0.000 2.706 92 K CA 1.251 57.619 56.287 0.136 0.000 1.454 92 K CB 0.523 33.090 32.500 0.112 0.000 2.981 92 K HN -0.010 8.308 8.250 0.115 0.000 0.361 93 V N -1.564 118.415 119.914 0.108 0.000 3.240 93 V HA 0.160 4.596 4.120 0.075 -0.272 0.218 93 V C 0.438 176.626 176.094 0.155 0.000 1.190 93 V CA -0.204 62.172 62.300 0.126 0.000 1.280 93 V CB 0.681 32.596 31.823 0.154 0.000 1.244 93 V HN -0.197 8.072 8.190 0.133 0.000 0.512 94 H N -0.919 118.178 119.070 0.046 0.000 2.822 94 H HA -0.081 4.501 4.556 0.044 0.000 0.373 94 H C 1.012 176.379 175.328 0.064 0.000 1.223 94 H CA 0.541 56.624 56.048 0.058 0.000 1.436 94 H CB 0.800 30.608 29.762 0.077 0.000 1.439 94 H HN -0.329 8.176 8.280 0.374 0.000 0.618 95 A N 2.197 125.072 122.820 0.092 0.000 1.850 95 A HA -0.146 4.226 4.320 0.087 0.000 0.212 95 A C 0.301 178.032 177.584 0.246 0.000 1.208 95 A CA 2.274 54.387 52.037 0.125 0.000 0.609 95 A CB 0.735 19.779 19.000 0.073 0.000 0.860 95 A HN 0.175 8.332 8.150 0.012 0.000 0.448 96 D N -2.987 117.551 120.400 0.230 0.000 4.334 96 D HA -0.451 4.304 4.640 0.191 0.000 0.351 96 D C -0.166 176.304 176.300 0.283 0.000 0.494 96 D CA 2.375 56.516 54.000 0.234 0.000 1.077 96 D CB -0.666 40.282 40.800 0.245 0.000 0.498 96 D HN 0.331 8.810 8.370 0.183 0.000 0.289 97 K N -7.944 112.659 120.400 0.339 0.000 3.023 97 K HA -0.124 4.863 4.320 0.933 -0.107 0.168 97 K C -1.071 175.677 176.600 0.247 0.000 1.196 97 K CA 0.549 57.134 56.287 0.496 0.000 0.853 97 K CB -1.698 30.956 32.500 0.257 0.000 2.194 97 K HN -0.295 8.143 8.250 0.312 -0.001 0.714 98 D N -0.628 119.741 120.400 -0.050 0.000 2.389 98 D HA -0.234 4.135 4.640 -0.451 0.000 0.221 98 D C -1.117 174.614 176.300 -0.947 0.000 0.974 98 D CA 2.869 56.519 54.000 -0.584 0.000 0.923 98 D CB 0.059 40.411 40.800 -0.747 0.000 0.892 98 D HN -0.623 8.314 8.370 0.024 -0.553 0.518 99 W N -5.089 116.317 121.300 0.177 0.000 1.504 99 W HA 0.043 4.765 4.660 0.103 0.000 0.313 99 W C -2.258 174.341 176.519 0.133 0.000 0.936 99 W CA -1.834 55.587 57.345 0.125 0.000 1.471 99 W CB -0.282 29.232 29.460 0.091 0.000 1.627 99 W HN -0.752 7.464 8.180 0.232 0.103 0.408 100 F N -0.363 119.633 119.950 0.077 0.000 2.509 100 F HA 0.211 4.697 4.527 -0.068 0.000 0.334 100 F C -0.601 175.141 175.800 -0.096 0.000 1.060 100 F CA -1.154 56.819 58.000 -0.045 0.000 0.997 100 F CB 4.466 43.426 39.000 -0.066 0.000 1.271 100 F HN -0.477 8.022 8.300 0.331 0.000 0.488 101 V N 0.922 120.850 119.914 0.024 0.000 2.686 101 V HA 0.016 4.147 4.120 0.018 0.000 0.295 101 V C -1.431 174.621 176.094 -0.070 0.000 1.057 101 V CA -0.688 61.562 62.300 -0.085 0.000 1.012 101 V CB 2.092 33.790 31.823 -0.210 0.000 1.006 101 V HN 0.179 8.383 8.190 0.024 0.000 0.477 102 G N 3.469 112.370 108.800 0.169 0.000 2.677 102 G HA2 0.407 4.655 3.960 0.203 0.000 0.291 102 G HA3 0.407 4.405 3.960 0.156 0.055 0.291 102 G C -3.114 172.095 174.900 0.516 0.000 1.435 102 G CA -0.701 44.570 45.100 0.285 0.000 0.826 102 G HN -0.367 8.064 8.290 0.235 0.000 0.491 103 I N -1.740 119.162 120.570 0.552 0.000 2.934 103 I HA 0.677 4.907 4.170 0.180 0.048 0.306 103 I C -2.475 173.701 176.117 0.098 0.000 1.110 103 I CA -3.142 58.287 61.300 0.215 0.000 1.019 103 I CB 4.005 42.002 38.000 -0.005 0.000 1.227 103 I HN -0.059 8.622 8.210 0.784 0.000 0.434 104 K N 3.580 123.974 120.400 -0.010 0.000 3.727 104 K HA 0.115 4.384 4.320 -0.084 0.000 0.423 104 K C -1.450 175.004 176.600 -0.242 0.000 1.036 104 K CA 0.006 56.236 56.287 -0.095 0.000 0.806 104 K CB 1.668 34.146 32.500 -0.037 0.000 1.515 104 K HN -0.094 8.142 8.250 -0.023 0.000 0.545 105 K N -2.834 117.360 120.400 -0.342 0.000 4.688 105 K HA -0.270 3.929 4.320 -0.202 0.000 0.455 105 K C -1.071 175.220 176.600 -0.515 0.000 0.356 105 K CA 2.252 58.362 56.287 -0.295 0.000 1.973 105 K CB -0.344 32.055 32.500 -0.168 0.000 0.522 105 K HN 0.613 8.654 8.250 -0.348 0.000 0.547 106 N N -1.949 116.302 118.700 -0.749 0.000 2.460 106 N HA -0.054 3.330 4.740 -2.260 0.000 0.214 106 N C -1.140 174.117 175.510 -0.422 0.000 1.405 106 N CA 0.937 53.442 53.050 -0.909 0.000 1.741 106 N CB 1.090 39.387 38.487 -0.317 0.000 1.119 106 N HN -0.203 7.718 8.380 -0.626 0.083 0.738 107 G N 0.876 109.503 108.800 -0.288 0.000 2.648 107 G HA2 -0.057 4.041 3.960 0.009 0.000 0.317 107 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.317 107 G C -1.767 173.114 174.900 -0.032 0.000 1.216 107 G CA 0.446 45.513 45.100 -0.055 0.000 1.210 107 G HN -0.652 7.430 8.290 -0.348 0.000 0.583 108 K N -1.754 118.648 120.400 0.003 0.000 2.619 108 K HA -0.099 4.401 4.320 0.058 -0.144 0.142 108 K C -1.322 175.311 176.600 0.054 0.000 1.258 108 K CA -0.184 56.122 56.287 0.032 0.000 0.662 108 K CB 0.714 33.221 32.500 0.013 0.000 2.778 108 K HN -0.006 8.247 8.250 0.024 0.012 0.702 109 T N -0.114 114.468 114.554 0.046 0.000 0.586 109 T HA -0.403 4.059 4.350 0.078 -0.065 0.774 109 T C -1.193 173.557 174.700 0.084 0.000 0.992 109 T CA 1.706 63.865 62.100 0.098 0.000 4.077 109 T CB 0.070 69.042 68.868 0.173 0.000 2.303 109 T HN -0.465 7.847 8.240 0.011 -0.066 0.398 110 K N -0.027 120.450 120.400 0.129 0.000 2.527 110 K HA 0.448 4.812 4.320 0.074 0.000 0.240 110 K C -2.129 174.554 176.600 0.140 0.000 0.989 110 K CA -3.192 53.160 56.287 0.107 0.000 0.985 110 K CB -0.048 32.514 32.500 0.103 0.000 1.221 110 K HN 0.245 8.545 8.250 0.181 0.059 0.458 111 P HA 0.010 4.549 4.420 0.198 0.000 0.271 111 P C -0.105 177.336 177.300 0.234 0.000 1.380 111 P CA -0.005 63.204 63.100 0.181 0.000 0.992 111 P CB -0.606 31.181 31.700 0.144 0.000 1.230 112 G N 3.977 112.962 108.800 0.309 0.000 2.352 112 G HA2 -0.507 3.644 3.960 0.318 0.000 0.295 112 G HA3 -0.507 3.864 3.960 0.685 0.000 0.295 112 G C 0.871 175.798 174.900 0.045 0.000 0.991 112 G CA 1.120 46.420 45.100 0.333 0.000 0.796 112 G HN -0.066 8.401 8.290 0.295 0.000 0.511 113 S N -0.967 114.759 115.700 0.043 0.000 2.359 113 S HA -0.310 4.195 4.470 0.008 -0.029 0.222 113 S C 0.209 174.746 174.600 -0.105 0.000 1.038 113 S CA 2.387 60.577 58.200 -0.016 0.000 1.051 113 S CB 0.497 63.694 63.200 -0.006 0.000 0.944 113 S HN -0.021 8.213 8.310 0.104 0.137 0.433 114 R N -1.415 119.007 120.500 -0.131 0.000 3.189 114 R HA 0.134 4.322 4.340 -0.254 0.000 0.222 114 R C -2.051 174.114 176.300 -0.226 0.000 1.735 114 R CA -0.578 55.394 56.100 -0.213 0.000 1.129 114 R CB 0.265 30.435 30.300 -0.216 0.000 1.549 114 R HN -0.188 8.024 8.270 -0.097 0.000 0.525 115 T N 4.446 118.870 114.554 -0.218 0.000 2.862 115 T HA 0.244 4.461 4.350 -0.222 0.000 0.276 115 T C -1.217 173.325 174.700 -0.263 0.000 0.974 115 T CA -0.677 61.289 62.100 -0.224 0.000 0.966 115 T CB 1.436 70.240 68.868 -0.107 0.000 1.072 115 T HN 0.026 8.137 8.240 -0.216 0.000 0.538 116 H N 0.275 118.954 119.070 -0.652 0.000 6.126 116 H HA 0.131 4.076 4.556 -1.020 0.000 0.878 116 H C -1.538 173.109 175.328 -1.134 0.000 1.987 116 H CA -0.656 54.829 56.048 -0.938 0.000 1.442 116 H CB 1.343 30.680 29.762 -0.708 0.000 4.535 116 H HN 0.250 8.162 8.280 -0.614 0.000 0.665 117 F N 1.391 120.888 119.950 -0.755 0.000 1.991 117 F HA -0.345 3.739 4.527 -0.738 0.000 0.466 117 F C -0.074 175.538 175.800 -0.313 0.000 0.832 117 F CA 0.766 58.417 58.000 -0.581 0.000 1.007 117 F CB -0.988 37.788 39.000 -0.374 0.000 0.782 117 F HN 0.247 7.841 8.300 -1.177 0.000 0.503 118 G N 3.284 111.978 108.800 -0.176 0.000 2.313 118 G HA2 -0.456 3.456 3.960 -0.080 0.000 0.215 118 G HA3 -0.456 3.447 3.960 -0.095 0.000 0.215 118 G C -0.153 174.670 174.900 -0.129 0.000 1.023 118 G CA -0.249 44.779 45.100 -0.120 0.000 0.626 118 G HN 0.081 8.251 8.290 -0.200 0.000 0.503 119 Q N 1.235 120.914 119.800 -0.202 0.000 2.394 119 Q HA -0.213 4.061 4.340 -0.110 0.000 0.303 119 Q C 1.065 177.017 176.000 -0.079 0.000 1.117 119 Q CA 1.050 56.765 55.803 -0.147 0.000 0.966 119 Q CB 0.615 29.238 28.738 -0.191 0.000 1.275 119 Q HN 0.016 8.020 8.270 -0.310 0.080 0.429 120 K N 3.299 123.680 120.400 -0.033 0.000 2.097 120 K HA -0.367 3.997 4.320 0.074 0.000 0.205 120 K C 1.761 178.384 176.600 0.040 0.000 1.050 120 K CA 3.802 60.105 56.287 0.027 0.000 0.938 120 K CB -0.222 32.290 32.500 0.020 0.000 0.718 120 K HN 0.639 8.862 8.250 -0.044 0.000 0.442 121 A N -0.089 122.728 122.820 -0.005 0.000 1.863 121 A HA -0.311 4.083 4.320 0.125 0.000 0.218 121 A C 2.291 179.822 177.584 -0.089 0.000 1.233 121 A CA 3.199 55.251 52.037 0.024 0.000 0.655 121 A CB -1.039 17.950 19.000 -0.018 0.000 0.839 121 A HN -0.171 7.925 8.150 -0.042 0.028 0.454 122 I N -5.129 115.335 120.570 -0.177 0.000 2.064 122 I HA -0.297 3.788 4.170 -0.370 -0.137 0.234 122 I C 0.992 176.849 176.117 -0.433 0.000 1.019 122 I CA 2.363 63.494 61.300 -0.281 0.000 1.301 122 I CB -0.598 37.307 38.000 -0.160 0.000 1.017 122 I HN -0.569 7.549 8.210 -0.154 0.000 0.392 123 L N 0.755 121.893 121.223 -0.143 0.000 2.667 123 L HA -0.343 4.037 4.340 -0.085 -0.091 0.278 123 L C -1.430 175.652 176.870 0.355 0.000 1.217 123 L CA 1.184 56.054 54.840 0.050 0.000 0.935 123 L CB -0.672 41.512 42.059 0.208 0.000 1.193 123 L HN -0.622 7.550 8.230 -0.096 0.000 0.493 124 F N 2.662 122.754 119.950 0.236 0.000 2.565 124 F HA 0.457 5.242 4.527 0.245 -0.111 0.313 124 F C -1.137 174.913 175.800 0.416 0.000 1.091 124 F CA -3.838 54.360 58.000 0.330 0.000 0.915 124 F CB 3.922 43.223 39.000 0.502 0.000 1.208 124 F HN 0.516 8.880 8.300 0.227 0.073 0.453 125 L N 3.639 125.211 121.223 0.580 0.000 2.268 125 L HA 0.405 5.043 4.340 0.496 0.000 0.289 125 L C -1.739 175.411 176.870 0.468 0.000 1.064 125 L CA -2.533 52.609 54.840 0.502 0.000 0.824 125 L CB 1.666 44.034 42.059 0.515 0.000 1.202 125 L HN 0.532 8.907 8.230 0.510 0.161 0.433 126 P HA 0.349 5.143 4.420 0.348 -0.166 0.284 126 P C -1.127 176.325 177.300 0.252 0.000 1.253 126 P CA -1.193 62.126 63.100 0.365 0.000 0.800 126 P CB 0.947 32.921 31.700 0.456 0.000 0.961 127 L N -3.812 117.512 121.223 0.168 0.000 2.445 127 L HA 0.732 5.131 4.340 0.098 0.000 0.262 127 L C -1.769 175.118 176.870 0.029 0.000 0.974 127 L CA -3.138 51.750 54.840 0.079 0.000 0.822 127 L CB 1.674 43.742 42.059 0.015 0.000 1.339 127 L HN -0.446 7.883 8.230 0.164 0.000 0.409 128 P HA 0.112 4.550 4.420 0.030 0.000 0.252 128 P C 0.383 177.663 177.300 -0.034 0.000 1.265 128 P CA -0.042 63.063 63.100 0.010 0.000 0.775 128 P CB -0.140 31.571 31.700 0.018 0.000 1.128 129 V N 0.126 119.988 119.914 -0.086 0.000 2.352 129 V HA -0.579 3.467 4.120 -0.122 0.000 0.242 129 V C 1.485 177.528 176.094 -0.085 0.000 1.032 129 V CA 3.264 65.488 62.300 -0.127 0.000 1.108 129 V CB -0.336 31.354 31.823 -0.223 0.000 0.838 129 V HN -0.089 7.949 8.190 -0.097 0.094 0.488 130 S N -2.837 112.816 115.700 -0.078 0.000 4.159 130 S HA -0.499 3.933 4.470 -0.062 0.000 0.538 130 S C -0.583 173.982 174.600 -0.057 0.000 1.833 130 S CA 2.535 60.700 58.200 -0.058 0.000 4.215 130 S CB -1.080 62.098 63.200 -0.037 0.000 0.539 130 S HN 0.554 8.809 8.310 -0.091 0.000 0.455 131 S N 3.121 118.792 115.700 -0.048 0.000 4.084 131 S HA 0.192 4.632 4.470 -0.049 0.000 0.204 131 S C -1.582 172.995 174.600 -0.039 0.000 1.203 131 S CA -0.060 58.114 58.200 -0.043 0.000 1.278 131 S CB 1.431 64.609 63.200 -0.036 0.000 1.884 131 S HN 0.201 8.460 8.310 -0.044 0.024 0.706 132 D N 0.000 120.382 120.400 -0.030 0.000 6.856 132 D HA 0.000 4.624 4.640 -0.026 0.000 0.175 132 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 132 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 132 D HN 0.000 8.354 8.370 -0.027 0.000 0.683