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 2jph_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKDVEYRPLT LNALLAVGPG AGEAQGVPVK VLDCDTISQA KEKMLDQLYK DATA SEQUENCE GVPLTQRPDP RTLDVEWRSG VAGHLILSDE DVTSEVQGLF RRLNTLQHYK DATA SEQUENCE VPDGATVALV PCLTKHVLRE NQ 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 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 1 K C 0.000 176.595 176.600 -0.009 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 1 K CB 0.000 32.506 32.500 0.009 0.000 1.064 2 K N 4.977 125.363 120.400 -0.024 0.000 2.299 2 K HA 0.128 4.424 4.320 -0.039 0.000 0.268 2 K C -1.294 175.259 176.600 -0.078 0.000 1.075 2 K CA -0.229 56.031 56.287 -0.044 0.000 0.936 2 K CB 0.526 33.000 32.500 -0.043 0.000 1.228 2 K HN 0.186 8.422 8.250 -0.023 0.000 0.454 3 D N 4.845 125.181 120.400 -0.108 0.000 2.404 3 D HA 0.277 4.808 4.640 -0.182 0.000 0.267 3 D C -1.468 174.529 176.300 -0.506 0.000 1.194 3 D CA 0.254 54.135 54.000 -0.198 0.000 0.910 3 D CB 0.409 41.175 40.800 -0.058 0.000 1.090 3 D HN 0.343 8.665 8.370 -0.080 0.000 0.511 4 V N 0.282 119.886 119.914 -0.517 0.000 3.346 4 V HA 0.113 3.490 4.120 -1.239 0.000 0.309 4 V C -0.659 175.081 176.094 -0.591 0.000 1.457 4 V CA -0.427 61.459 62.300 -0.691 0.000 1.069 4 V CB 1.179 32.831 31.823 -0.284 0.000 0.944 4 V HN 0.012 8.008 8.190 -0.324 0.000 0.449 5 E N 1.869 121.797 120.200 -0.454 0.000 2.261 5 E HA -0.021 4.237 4.350 -0.153 0.000 0.308 5 E C -1.267 175.275 176.600 -0.096 0.000 1.400 5 E CA -1.073 55.203 56.400 -0.207 0.000 1.542 5 E CB -2.020 27.614 29.700 -0.109 0.000 1.369 5 E HN 0.224 8.259 8.360 -0.443 0.059 0.493 6 Y N -3.005 117.301 120.300 0.011 0.000 2.625 6 Y HA 0.271 4.830 4.550 0.014 0.000 0.338 6 Y C -1.764 174.147 175.900 0.017 0.000 1.123 6 Y CA -3.066 55.042 58.100 0.015 0.000 1.046 6 Y CB 1.763 40.234 38.460 0.017 0.000 1.299 6 Y HN -0.375 7.717 8.280 -0.194 0.072 0.464 7 R N -0.581 120.089 120.500 0.282 0.000 2.409 7 R HA 0.421 4.876 4.340 0.192 0.000 0.313 7 R C -2.637 173.729 176.300 0.110 0.000 0.953 7 R CA -3.684 52.520 56.100 0.173 0.000 0.849 7 R CB 1.155 31.518 30.300 0.105 0.000 1.171 7 R HN 0.359 8.856 8.270 0.239 -0.083 0.458 8 P HA 0.056 4.683 4.420 -0.004 -0.209 0.259 8 P C -1.281 176.046 177.300 0.045 0.000 1.211 8 P CA 0.230 63.353 63.100 0.038 0.000 0.810 8 P CB -0.105 31.622 31.700 0.045 0.000 0.815 9 L N 6.832 128.082 121.223 0.044 0.000 2.322 9 L HA 0.408 4.782 4.340 0.056 0.000 0.269 9 L C -1.342 175.559 176.870 0.050 0.000 1.012 9 L CA -1.503 53.373 54.840 0.059 0.000 0.815 9 L CB 4.328 46.440 42.059 0.088 0.000 1.295 9 L HN 0.866 8.995 8.230 0.032 0.121 0.438 10 T N 4.818 119.402 114.554 0.050 0.000 2.767 10 T HA 0.343 4.840 4.350 0.025 -0.132 0.284 10 T C -1.716 173.008 174.700 0.039 0.000 0.973 10 T CA 1.070 63.191 62.100 0.035 0.000 0.996 10 T CB 0.794 69.677 68.868 0.025 0.000 0.927 10 T HN 0.132 8.405 8.240 0.056 0.000 0.456 11 L N 7.011 128.242 121.223 0.014 0.000 2.386 11 L HA 0.593 5.054 4.340 -0.004 -0.123 0.271 11 L C -2.920 173.912 176.870 -0.063 0.000 0.993 11 L CA -1.413 53.413 54.840 -0.023 0.000 0.819 11 L CB 5.025 47.062 42.059 -0.036 0.000 1.294 11 L HN 1.157 9.390 8.230 0.005 0.000 0.414 12 N N 4.916 123.558 118.700 -0.095 0.000 2.439 12 N HA 0.298 5.158 4.740 -0.058 -0.154 0.249 12 N C -1.354 174.083 175.510 -0.122 0.000 1.003 12 N CA -1.116 51.883 53.050 -0.086 0.000 0.942 12 N CB 2.213 40.660 38.487 -0.067 0.000 1.115 12 N HN 0.921 9.122 8.380 -0.118 0.108 0.505 13 A N 6.933 129.699 122.820 -0.090 0.000 2.438 13 A HA 0.023 4.267 4.320 -0.125 0.000 0.280 13 A C -2.105 175.437 177.584 -0.070 0.000 1.160 13 A CA 0.339 52.324 52.037 -0.087 0.000 0.821 13 A CB 0.176 19.148 19.000 -0.047 0.000 1.101 13 A HN 1.024 9.017 8.150 -0.064 0.119 0.515 14 L N 4.450 125.620 121.223 -0.087 0.000 2.403 14 L HA 0.873 5.187 4.340 -0.043 0.000 0.253 14 L C -2.169 174.667 176.870 -0.057 0.000 1.045 14 L CA -1.238 53.564 54.840 -0.064 0.000 0.845 14 L CB 5.100 47.116 42.059 -0.072 0.000 1.447 14 L HN 0.173 8.330 8.230 -0.122 0.000 0.411 15 L N -3.993 117.208 121.223 -0.037 0.000 2.422 15 L HA 0.512 4.943 4.340 -0.035 -0.112 0.264 15 L C -2.214 174.641 176.870 -0.026 0.000 0.984 15 L CA -1.082 53.742 54.840 -0.026 0.000 0.819 15 L CB 2.958 45.016 42.059 -0.002 0.000 1.330 15 L HN 0.397 8.607 8.230 -0.033 0.000 0.410 16 A N 1.502 124.307 122.820 -0.024 0.000 2.713 16 A HA 0.391 4.694 4.320 -0.029 0.000 0.296 16 A C 0.111 177.688 177.584 -0.013 0.000 1.255 16 A CA -0.404 51.618 52.037 -0.025 0.000 0.955 16 A CB -0.296 18.685 19.000 -0.032 0.000 1.149 16 A HN 0.612 8.686 8.150 -0.021 0.063 0.538 17 V N -2.913 116.997 119.914 -0.007 0.000 2.307 17 V HA -0.395 3.727 4.120 0.003 0.000 0.245 17 V C 0.563 176.655 176.094 -0.003 0.000 1.045 17 V CA 2.491 64.791 62.300 -0.000 0.000 1.024 17 V CB 0.202 32.028 31.823 0.005 0.000 0.651 17 V HN -0.120 8.002 8.190 -0.007 0.064 0.449 18 G N -4.143 104.654 108.800 -0.006 0.000 3.594 18 G HA2 0.046 4.001 3.960 -0.008 0.000 0.107 18 G HA3 0.046 4.003 3.960 -0.005 0.000 0.107 18 G C -1.581 173.314 174.900 -0.009 0.000 1.307 18 G CA 0.501 45.597 45.100 -0.007 0.000 1.089 18 G HN -0.454 7.832 8.290 -0.008 0.000 0.364 19 P HA 0.034 4.449 4.420 -0.008 0.000 0.219 19 P C -0.078 177.216 177.300 -0.010 0.000 1.146 19 P CA 1.385 64.480 63.100 -0.008 0.000 0.808 19 P CB 0.202 31.897 31.700 -0.008 0.000 0.779 20 G N -4.496 104.298 108.800 -0.011 0.000 4.543 20 G HA2 0.073 4.025 3.960 -0.013 0.000 0.286 20 G HA3 0.073 4.026 3.960 -0.012 0.000 0.286 20 G C -0.687 174.204 174.900 -0.016 0.000 1.112 20 G CA -0.363 44.729 45.100 -0.013 0.000 0.870 20 G HN -0.437 7.809 8.290 -0.010 0.038 0.540 21 A N 1.816 124.626 122.820 -0.017 0.000 2.626 21 A HA 0.216 4.781 4.320 -0.023 -0.259 0.238 21 A C -0.812 176.754 177.584 -0.030 0.000 1.641 21 A CA -0.936 51.087 52.037 -0.023 0.000 1.449 21 A CB -1.733 17.253 19.000 -0.023 0.000 0.888 21 A HN -0.069 7.932 8.150 -0.015 0.140 0.628 22 G N -3.156 105.628 108.800 -0.028 0.000 2.559 22 G HA2 -0.147 3.793 3.960 -0.033 0.000 0.202 22 G HA3 -0.147 3.796 3.960 -0.028 0.000 0.202 22 G C -0.815 174.072 174.900 -0.021 0.000 0.992 22 G CA 0.298 45.381 45.100 -0.028 0.000 0.764 22 G HN 0.179 8.342 8.290 -0.025 0.112 0.525 23 E N -1.515 118.674 120.200 -0.018 0.000 3.029 23 E HA 0.190 4.532 4.350 -0.014 0.000 0.196 23 E C -1.276 175.315 176.600 -0.014 0.000 0.973 23 E CA -0.677 55.714 56.400 -0.014 0.000 1.242 23 E CB 0.206 29.898 29.700 -0.012 0.000 1.056 23 E HN -0.756 7.455 8.360 -0.019 0.137 0.469 24 A N 0.784 123.594 122.820 -0.016 0.000 1.865 24 A HA -0.125 4.187 4.320 -0.013 0.000 0.216 24 A C 0.179 177.754 177.584 -0.014 0.000 1.315 24 A CA 2.341 54.369 52.037 -0.014 0.000 0.605 24 A CB 0.451 19.443 19.000 -0.014 0.000 0.984 24 A HN -0.041 8.098 8.150 -0.019 0.000 0.470 25 Q N -3.180 116.610 119.800 -0.015 0.000 2.303 25 Q HA 0.006 4.338 4.340 -0.013 0.000 0.175 25 Q C 0.504 176.494 176.000 -0.017 0.000 0.643 25 Q CA -0.194 55.601 55.803 -0.014 0.000 0.871 25 Q CB 1.249 29.979 28.738 -0.012 0.000 1.206 25 Q HN -0.077 8.182 8.270 -0.018 0.000 0.424 26 G N 3.037 111.824 108.800 -0.021 0.000 2.846 26 G HA2 -0.295 3.814 3.960 -0.037 0.000 0.254 26 G HA3 -0.295 3.672 3.960 -0.025 -0.022 0.254 26 G C -0.878 174.009 174.900 -0.022 0.000 1.017 26 G CA 0.060 45.144 45.100 -0.027 0.000 1.188 26 G HN -0.150 8.127 8.290 -0.022 0.000 0.518 27 V N 4.496 124.396 119.914 -0.024 0.000 2.398 27 V HA 0.375 4.487 4.120 -0.013 0.000 0.286 27 V C -1.880 174.201 176.094 -0.022 0.000 1.026 27 V CA -3.523 58.766 62.300 -0.017 0.000 0.868 27 V CB 2.198 34.015 31.823 -0.010 0.000 0.982 27 V HN -0.373 7.798 8.190 -0.030 0.000 0.443 28 P HA 0.256 4.832 4.420 -0.020 -0.167 0.279 28 P C -1.269 176.025 177.300 -0.010 0.000 1.318 28 P CA -0.482 62.609 63.100 -0.013 0.000 0.819 28 P CB -0.368 31.328 31.700 -0.006 0.000 0.927 29 V N 5.576 125.480 119.914 -0.016 0.000 2.881 29 V HA 0.327 4.443 4.120 -0.006 0.000 0.316 29 V C -1.340 174.751 176.094 -0.005 0.000 1.070 29 V CA -1.945 60.349 62.300 -0.011 0.000 0.976 29 V CB 3.413 35.225 31.823 -0.018 0.000 1.038 29 V HN 0.854 9.028 8.190 -0.026 0.000 0.446 30 K N 3.100 123.500 120.400 -0.001 0.000 2.164 30 K HA 0.880 5.387 4.320 0.013 -0.179 0.258 30 K C -0.599 176.002 176.600 0.002 0.000 0.951 30 K CA -0.780 55.510 56.287 0.004 0.000 0.844 30 K CB 1.892 34.394 32.500 0.003 0.000 1.099 30 K HN 0.063 8.312 8.250 -0.003 0.000 0.435 31 V N -4.436 115.485 119.914 0.012 0.000 3.103 31 V HA 0.480 4.593 4.120 -0.012 0.000 0.311 31 V C -2.348 173.738 176.094 -0.013 0.000 1.322 31 V CA -3.135 59.172 62.300 0.011 0.000 1.063 31 V CB 3.180 35.043 31.823 0.066 0.000 1.090 31 V HN 0.497 8.700 8.190 0.022 0.000 0.462 32 L N -2.189 119.013 121.223 -0.035 0.000 2.319 32 L HA 0.515 4.991 4.340 -0.072 -0.179 0.267 32 L C 0.700 177.574 176.870 0.007 0.000 1.011 32 L CA -1.622 53.166 54.840 -0.085 0.000 0.818 32 L CB 3.501 45.385 42.059 -0.291 0.000 1.316 32 L HN -0.143 8.078 8.230 -0.015 0.000 0.432 33 D N 0.346 120.777 120.400 0.051 0.000 2.178 33 D HA -0.231 4.451 4.640 0.070 0.000 0.202 33 D C 0.352 176.697 176.300 0.076 0.000 0.974 33 D CA 3.250 57.300 54.000 0.082 0.000 0.841 33 D CB 0.552 41.422 40.800 0.116 0.000 0.953 33 D HN 0.034 8.443 8.370 0.064 -0.001 0.478 34 C N -1.364 117.989 119.300 0.088 0.000 2.404 34 C HA 0.242 4.750 4.460 0.080 0.000 0.325 34 C C -0.528 174.479 174.990 0.029 0.000 1.363 34 C CA -2.831 56.241 59.018 0.091 0.000 1.775 34 C CB -1.801 26.067 27.740 0.213 0.000 2.254 34 C HN -0.256 7.976 8.230 0.071 0.040 0.568 35 D N 1.685 122.093 120.400 0.015 0.000 2.325 35 D HA -0.079 4.551 4.640 -0.017 0.000 0.262 35 D C -0.930 175.388 176.300 0.030 0.000 1.263 35 D CA 0.159 54.166 54.000 0.013 0.000 1.020 35 D CB 0.565 41.393 40.800 0.046 0.000 1.117 35 D HN -0.549 7.676 8.370 0.028 0.161 0.545 36 T N -8.427 106.150 114.554 0.038 0.000 2.896 36 T HA 0.444 5.025 4.350 0.038 -0.208 0.297 36 T C 0.948 175.688 174.700 0.066 0.000 1.108 36 T CA -2.376 59.748 62.100 0.040 0.000 1.004 36 T CB 4.151 73.033 68.868 0.024 0.000 1.159 36 T HN -0.349 7.914 8.240 0.039 0.000 0.499 37 I N 2.284 122.897 120.570 0.072 0.000 2.208 37 I HA -0.388 3.885 4.170 0.173 0.000 0.245 37 I C 2.096 178.253 176.117 0.068 0.000 1.097 37 I CA 2.136 63.498 61.300 0.104 0.000 1.363 37 I CB -1.454 36.600 38.000 0.090 0.000 1.051 37 I HN 0.343 8.585 8.210 0.054 0.000 0.413 38 S N -0.432 115.289 115.700 0.035 0.000 2.368 38 S HA -0.415 4.056 4.470 0.003 0.000 0.225 38 S C 2.062 176.665 174.600 0.005 0.000 1.030 38 S CA 3.667 61.874 58.200 0.012 0.000 0.999 38 S CB -0.651 62.553 63.200 0.005 0.000 0.844 38 S HN 0.031 8.360 8.310 0.033 0.000 0.459 39 Q N 2.521 122.330 119.800 0.015 0.000 2.079 39 Q HA -0.203 4.308 4.340 -0.005 -0.174 0.200 39 Q C 2.216 178.223 176.000 0.011 0.000 0.974 39 Q CA 2.855 58.662 55.803 0.006 0.000 0.840 39 Q CB 0.117 28.858 28.738 0.005 0.000 0.898 39 Q HN -0.146 8.047 8.270 0.023 0.091 0.430 40 A N -0.704 122.142 122.820 0.044 0.000 1.933 40 A HA -0.349 3.996 4.320 0.043 0.000 0.218 40 A C 1.473 179.065 177.584 0.013 0.000 1.175 40 A CA 3.312 55.385 52.037 0.060 0.000 0.628 40 A CB -0.799 18.301 19.000 0.167 0.000 0.814 40 A HN 0.799 8.873 8.150 0.063 0.113 0.444 41 K N -1.329 119.074 120.400 0.004 0.000 2.063 41 K HA -0.348 3.935 4.320 -0.062 0.000 0.208 41 K C 2.237 178.786 176.600 -0.086 0.000 1.048 41 K CA 3.045 59.302 56.287 -0.049 0.000 0.928 41 K CB -0.338 32.133 32.500 -0.048 0.000 0.713 41 K HN -0.007 8.257 8.250 0.030 0.004 0.442 42 E N -1.150 119.014 120.200 -0.061 0.000 2.047 42 E HA -0.333 3.955 4.350 -0.103 0.000 0.191 42 E C 2.617 179.186 176.600 -0.051 0.000 0.987 42 E CA 3.113 59.473 56.400 -0.067 0.000 0.799 42 E CB -0.167 29.509 29.700 -0.040 0.000 0.752 42 E HN -0.487 7.719 8.360 -0.035 0.133 0.449 43 K N -0.861 119.521 120.400 -0.031 0.000 2.057 43 K HA -0.225 4.086 4.320 -0.015 0.000 0.207 43 K C 2.822 179.409 176.600 -0.022 0.000 1.049 43 K CA 2.387 58.662 56.287 -0.020 0.000 0.931 43 K CB -0.310 32.182 32.500 -0.013 0.000 0.714 43 K HN -0.146 8.089 8.250 -0.025 0.000 0.440 44 M N -3.225 116.352 119.600 -0.038 0.000 2.132 44 M HA -0.198 4.262 4.480 -0.034 0.000 0.263 44 M C 2.243 178.527 176.300 -0.027 0.000 1.065 44 M CA 1.380 56.653 55.300 -0.045 0.000 1.122 44 M CB -0.685 31.868 32.600 -0.079 0.000 1.365 44 M HN 0.035 8.300 8.290 -0.041 0.000 0.411 45 L N -5.160 116.020 121.223 -0.072 0.000 2.156 45 L HA -0.124 4.242 4.340 0.044 0.000 0.208 45 L C 1.498 178.423 176.870 0.091 0.000 1.095 45 L CA 2.657 57.450 54.840 -0.078 0.000 0.770 45 L CB -1.135 40.593 42.059 -0.551 0.000 0.914 45 L HN -0.147 8.021 8.230 -0.103 0.000 0.439 46 D N -0.622 119.797 120.400 0.032 0.000 2.190 46 D HA -0.391 4.297 4.640 0.081 0.000 0.200 46 D C 1.771 178.116 176.300 0.075 0.000 0.992 46 D CA 3.469 57.504 54.000 0.059 0.000 0.854 46 D CB -0.020 40.793 40.800 0.021 0.000 0.936 46 D HN 0.172 8.321 8.370 -0.015 0.212 0.462 47 Q N -2.952 116.887 119.800 0.065 0.000 2.119 47 Q HA -0.208 4.154 4.340 0.035 0.000 0.201 47 Q C 2.066 178.103 176.000 0.061 0.000 0.972 47 Q CA 2.162 57.995 55.803 0.049 0.000 0.847 47 Q CB 0.146 28.902 28.738 0.031 0.000 0.903 47 Q HN -0.515 7.747 8.270 0.055 0.041 0.433 48 L N -3.929 117.364 121.223 0.116 0.000 2.316 48 L HA 0.012 4.358 4.340 0.011 0.000 0.207 48 L C 1.519 178.403 176.870 0.023 0.000 1.070 48 L CA 0.894 55.776 54.840 0.070 0.000 0.820 48 L CB 0.393 42.512 42.059 0.099 0.000 0.992 48 L HN -0.264 7.937 8.230 0.171 0.131 0.466 49 Y N -3.550 116.742 120.300 -0.012 0.000 2.718 49 Y HA -0.002 4.542 4.550 -0.009 0.000 0.322 49 Y C -0.597 175.299 175.900 -0.008 0.000 1.122 49 Y CA -1.269 56.826 58.100 -0.010 0.000 1.348 49 Y CB -1.186 37.268 38.460 -0.009 0.000 1.174 49 Y HN 0.388 8.807 8.280 0.429 0.119 0.523 50 K N 1.223 121.685 120.400 0.103 0.000 2.437 50 K HA -0.319 4.097 4.320 0.064 -0.058 0.277 50 K C 1.039 177.666 176.600 0.046 0.000 1.073 50 K CA 1.791 58.114 56.287 0.060 0.000 1.105 50 K CB -0.790 31.729 32.500 0.031 0.000 0.881 50 K HN -0.133 8.047 8.250 0.082 0.119 0.475 51 G N 4.515 113.342 108.800 0.046 0.000 2.195 51 G HA2 -0.362 3.614 3.960 0.027 0.000 0.224 51 G HA3 -0.362 3.614 3.960 0.026 0.000 0.224 51 G C -0.697 174.230 174.900 0.045 0.000 0.990 51 G CA -0.350 44.770 45.100 0.034 0.000 0.639 51 G HN 0.263 8.582 8.290 0.049 0.000 0.514 52 V N 4.403 124.361 119.914 0.073 0.000 2.470 52 V HA 0.199 4.362 4.120 0.071 0.000 0.276 52 V C -1.049 175.076 176.094 0.053 0.000 1.040 52 V CA -2.687 59.665 62.300 0.086 0.000 1.008 52 V CB -0.028 31.898 31.823 0.173 0.000 0.990 52 V HN -0.336 7.843 8.190 0.091 0.066 0.477 53 P HA 0.147 4.579 4.420 0.020 0.000 0.273 53 P C 0.561 177.871 177.300 0.017 0.000 1.250 53 P CA -0.379 62.736 63.100 0.024 0.000 0.793 53 P CB 0.976 32.688 31.700 0.021 0.000 1.011 54 L N -0.986 120.242 121.223 0.009 0.000 2.046 54 L HA -0.240 4.098 4.340 -0.004 0.000 0.208 54 L C 2.172 179.042 176.870 0.000 0.000 1.077 54 L CA 3.118 57.958 54.840 0.001 0.000 0.747 54 L CB -0.431 41.628 42.059 0.000 0.000 0.896 54 L HN 0.163 8.399 8.230 0.009 0.000 0.432 55 T N -3.712 110.845 114.554 0.005 0.000 2.962 55 T HA -0.256 4.095 4.350 0.002 0.000 0.270 55 T C 0.904 175.609 174.700 0.008 0.000 1.088 55 T CA 2.107 64.210 62.100 0.005 0.000 1.127 55 T CB -0.250 68.623 68.868 0.008 0.000 0.883 55 T HN -0.215 8.029 8.240 0.008 0.000 0.493 56 Q N -1.744 118.065 119.800 0.015 0.000 2.302 56 Q HA -0.018 4.338 4.340 0.026 0.000 0.202 56 Q C 0.456 176.466 176.000 0.017 0.000 0.936 56 Q CA 0.065 55.885 55.803 0.028 0.000 0.886 56 Q CB 0.606 29.374 28.738 0.049 0.000 0.986 56 Q HN -0.713 7.412 8.270 0.016 0.155 0.487 57 R N 1.528 122.022 120.500 -0.010 0.000 2.404 57 R HA -0.003 4.271 4.340 -0.111 0.000 0.315 57 R C -1.646 174.616 176.300 -0.062 0.000 1.032 57 R CA -1.325 54.735 56.100 -0.066 0.000 0.992 57 R CB -0.700 29.557 30.300 -0.071 0.000 0.959 57 R HN -0.732 7.440 8.270 -0.003 0.096 0.428 58 P HA -0.026 4.377 4.420 -0.029 0.000 0.271 58 P C -0.972 176.296 177.300 -0.053 0.000 1.216 58 P CA -0.363 62.705 63.100 -0.053 0.000 0.776 58 P CB 0.457 32.124 31.700 -0.055 0.000 0.881 59 D N 2.505 122.887 120.400 -0.030 0.000 2.345 59 D HA 0.128 4.753 4.640 -0.025 0.000 0.247 59 D C 0.364 176.652 176.300 -0.019 0.000 1.108 59 D CA -1.679 52.308 54.000 -0.022 0.000 0.894 59 D CB 0.975 41.769 40.800 -0.012 0.000 1.203 59 D HN -0.047 8.309 8.370 -0.022 0.000 0.430 60 P HA 0.025 4.540 4.420 -0.011 -0.101 0.247 60 P C -0.649 176.649 177.300 -0.003 0.000 1.225 60 P CA 1.008 64.105 63.100 -0.004 0.000 0.768 60 P CB 0.415 32.123 31.700 0.014 0.000 1.020 61 R N -4.484 116.013 120.500 -0.005 0.000 2.156 61 R HA 0.000 4.336 4.340 -0.007 0.000 0.207 61 R C 1.415 177.712 176.300 -0.006 0.000 1.040 61 R CA 3.054 59.151 56.100 -0.006 0.000 1.013 61 R CB -0.604 29.694 30.300 -0.004 0.000 0.931 61 R HN -0.100 8.040 8.270 -0.006 0.126 0.465 62 T N 0.162 114.712 114.554 -0.006 0.000 3.051 62 T HA 0.036 4.384 4.350 -0.003 0.000 0.255 62 T C -0.539 174.159 174.700 -0.004 0.000 1.085 62 T CA 1.807 63.904 62.100 -0.004 0.000 1.109 62 T CB 0.591 69.457 68.868 -0.003 0.000 0.921 62 T HN -0.272 7.859 8.240 -0.008 0.104 0.488 63 L N -1.224 119.995 121.223 -0.008 0.000 2.370 63 L HA 0.431 4.857 4.340 -0.003 -0.088 0.266 63 L C -2.805 174.060 176.870 -0.009 0.000 1.002 63 L CA -1.996 52.840 54.840 -0.007 0.000 0.818 63 L CB 2.041 44.094 42.059 -0.010 0.000 1.325 63 L HN -0.762 7.461 8.230 -0.011 0.000 0.418 64 D N 1.025 121.420 120.400 -0.008 0.000 2.168 64 D HA 0.290 4.922 4.640 -0.013 0.000 0.246 64 D C -1.514 174.782 176.300 -0.007 0.000 1.050 64 D CA -0.676 53.317 54.000 -0.012 0.000 0.857 64 D CB 2.680 43.467 40.800 -0.021 0.000 1.169 64 D HN 0.514 8.881 8.370 -0.005 0.000 0.453 65 V N 2.953 122.870 119.914 0.006 0.000 2.347 65 V HA 0.464 4.709 4.120 -0.003 -0.127 0.280 65 V C -2.465 173.659 176.094 0.049 0.000 1.021 65 V CA -2.393 59.920 62.300 0.023 0.000 0.847 65 V CB 2.576 34.429 31.823 0.050 0.000 0.990 65 V HN -0.278 7.917 8.190 0.009 0.000 0.444 66 E N 10.861 131.080 120.200 0.033 0.000 2.089 66 E HA 0.259 4.802 4.350 0.077 -0.147 0.284 66 E C -1.624 175.058 176.600 0.136 0.000 1.023 66 E CA -1.600 54.844 56.400 0.074 0.000 0.819 66 E CB 1.491 31.214 29.700 0.039 0.000 1.076 66 E HN 0.750 9.014 8.360 0.002 0.098 0.396 67 W N 8.327 129.655 121.300 0.047 0.000 2.322 67 W HA 0.202 4.927 4.660 0.107 0.000 0.307 67 W C -1.599 175.064 176.519 0.239 0.000 1.220 67 W CA -0.412 57.012 57.345 0.132 0.000 1.210 67 W CB 1.661 31.215 29.460 0.156 0.000 1.223 67 W HN 1.172 9.434 8.180 0.308 0.102 0.511 68 R N 8.584 129.278 120.500 0.323 0.000 2.423 68 R HA 0.476 5.254 4.340 0.457 -0.164 0.293 68 R C 0.503 177.039 176.300 0.394 0.000 1.196 68 R CA -1.015 55.291 56.100 0.343 0.000 1.262 68 R CB 0.116 30.493 30.300 0.130 0.000 1.116 68 R HN 1.040 9.148 8.270 -0.104 0.100 0.566 69 S N 4.322 120.354 115.700 0.553 0.000 2.428 69 S HA -0.128 4.613 4.470 0.451 0.000 0.230 69 S C 1.422 176.097 174.600 0.124 0.000 1.014 69 S CA 2.951 61.319 58.200 0.282 0.000 0.957 69 S CB 0.371 63.413 63.200 -0.263 0.000 0.784 69 S HN 0.048 8.753 8.310 0.657 0.000 0.499 70 G N 1.619 110.499 108.800 0.134 0.000 3.329 70 G HA2 -0.415 3.608 3.960 0.104 0.000 0.220 70 G HA3 -0.415 3.586 3.960 0.068 0.000 0.220 70 G C 0.953 175.878 174.900 0.042 0.000 1.358 70 G CA 1.604 46.756 45.100 0.085 0.000 0.856 70 G HN 0.175 8.546 8.290 0.207 0.043 0.551 71 V N 1.102 121.014 119.914 -0.003 0.000 2.343 71 V HA -0.206 3.908 4.120 -0.011 0.000 0.247 71 V C 0.453 176.524 176.094 -0.038 0.000 1.051 71 V CA 2.917 65.199 62.300 -0.031 0.000 1.036 71 V CB -0.781 31.004 31.823 -0.062 0.000 0.654 71 V HN -0.328 7.769 8.190 -0.009 0.087 0.451 72 A N -2.487 120.293 122.820 -0.067 0.000 2.348 72 A HA 0.116 4.425 4.320 -0.017 0.000 0.224 72 A C -0.058 177.567 177.584 0.067 0.000 1.227 72 A CA -0.266 51.758 52.037 -0.022 0.000 0.885 72 A CB 0.878 19.827 19.000 -0.085 0.000 0.933 72 A HN -0.390 7.691 8.150 -0.116 0.000 0.506 73 G N -0.994 107.860 108.800 0.090 0.000 2.848 73 G HA2 -0.292 3.750 3.960 0.136 0.000 0.246 73 G HA3 -0.292 3.685 3.960 0.028 0.000 0.246 73 G C -2.190 172.874 174.900 0.273 0.000 1.374 73 G CA -0.057 45.117 45.100 0.123 0.000 0.982 73 G HN -0.484 7.651 8.290 0.065 0.194 0.563 74 H N 0.970 120.181 119.070 0.235 0.000 2.865 74 H HA 0.952 5.979 4.556 0.379 -0.243 0.362 74 H C -1.819 173.617 175.328 0.179 0.000 1.114 74 H CA -2.137 54.067 56.048 0.259 0.000 1.208 74 H CB 3.037 32.908 29.762 0.183 0.000 1.727 74 H HN -0.028 8.139 8.280 -0.188 0.000 0.534 75 L N 1.669 123.001 121.223 0.182 0.000 2.401 75 L HA 0.325 4.619 4.340 -0.075 0.000 0.266 75 L C -2.340 174.474 176.870 -0.093 0.000 0.991 75 L CA -1.640 53.128 54.840 -0.119 0.000 0.818 75 L CB 4.769 46.453 42.059 -0.626 0.000 1.321 75 L HN 0.828 9.142 8.230 0.320 0.108 0.413 76 I N 3.745 124.214 120.570 -0.169 0.000 2.379 76 I HA 0.154 4.435 4.170 -0.080 -0.159 0.290 76 I C -0.549 175.487 176.117 -0.135 0.000 1.063 76 I CA -1.621 59.584 61.300 -0.159 0.000 1.351 76 I CB -1.821 36.011 38.000 -0.280 0.000 1.410 76 I HN 0.437 8.520 8.210 -0.211 0.000 0.505 77 L N 7.830 129.024 121.223 -0.049 0.000 2.334 77 L HA 0.373 4.655 4.340 -0.096 0.000 0.270 77 L C -1.858 175.015 176.870 0.005 0.000 1.018 77 L CA -0.615 54.207 54.840 -0.030 0.000 0.811 77 L CB 2.821 44.912 42.059 0.053 0.000 1.271 77 L HN 0.917 9.053 8.230 0.017 0.105 0.443 78 S N -2.086 113.617 115.700 0.005 0.000 2.588 78 S HA 0.312 4.920 4.470 0.019 -0.126 0.269 78 S C 0.008 174.619 174.600 0.018 0.000 1.157 78 S CA -1.470 56.736 58.200 0.010 0.000 0.824 78 S CB 3.313 66.507 63.200 -0.010 0.000 1.126 78 S HN 0.083 8.391 8.310 -0.003 0.000 0.464 79 D N -0.365 120.046 120.400 0.018 0.000 2.104 79 D HA -0.302 4.353 4.640 0.025 0.000 0.194 79 D C -0.504 175.804 176.300 0.012 0.000 0.994 79 D CA 2.614 56.625 54.000 0.018 0.000 0.830 79 D CB 0.187 40.995 40.800 0.012 0.000 0.959 79 D HN 0.466 8.845 8.370 0.015 0.000 0.452 80 E N -3.159 117.045 120.200 0.007 0.000 2.220 80 E HA 0.326 4.681 4.350 0.008 0.000 0.256 80 E C -1.622 174.975 176.600 -0.005 0.000 0.881 80 E CA -1.538 54.865 56.400 0.005 0.000 0.766 80 E CB 1.963 31.668 29.700 0.007 0.000 1.187 80 E HN -0.532 7.830 8.360 0.004 0.000 0.419 81 D N 4.936 125.332 120.400 -0.008 0.000 3.061 81 D HA 0.104 4.726 4.640 -0.030 0.000 0.243 81 D C 1.328 177.606 176.300 -0.037 0.000 1.572 81 D CA 1.999 55.983 54.000 -0.026 0.000 1.269 81 D CB 1.492 42.269 40.800 -0.038 0.000 1.023 81 D HN -0.241 8.131 8.370 0.003 0.000 0.280 82 V N 0.380 120.276 119.914 -0.030 0.000 3.041 82 V HA -0.123 3.945 4.120 -0.087 0.000 0.260 82 V C 0.306 176.359 176.094 -0.068 0.000 1.105 82 V CA 2.081 64.350 62.300 -0.052 0.000 1.125 82 V CB 0.395 32.215 31.823 -0.004 0.000 0.730 82 V HN 0.248 8.432 8.190 -0.010 0.000 0.479 83 T N -7.241 107.306 114.554 -0.011 0.000 3.122 83 T HA -0.029 4.415 4.350 0.064 -0.055 0.250 83 T C 0.288 175.005 174.700 0.029 0.000 1.067 83 T CA -0.547 61.570 62.100 0.029 0.000 0.966 83 T CB -0.974 67.911 68.868 0.028 0.000 1.002 83 T HN -0.248 8.023 8.240 0.002 -0.030 0.542 84 S N 1.461 117.157 115.700 -0.006 0.000 2.607 84 S HA -0.122 4.485 4.470 0.012 -0.129 0.224 84 S C -0.589 174.013 174.600 0.003 0.000 0.969 84 S CA 0.116 58.315 58.200 -0.001 0.000 0.927 84 S CB 0.081 63.272 63.200 -0.015 0.000 0.772 84 S HN -0.669 7.409 8.310 -0.027 0.215 0.533 85 E N 1.996 122.191 120.200 -0.008 0.000 2.217 85 E HA -0.075 4.270 4.350 -0.008 0.000 0.279 85 E C -1.210 175.460 176.600 0.118 0.000 1.068 85 E CA 0.033 56.437 56.400 0.007 0.000 0.882 85 E CB 0.168 29.784 29.700 -0.139 0.000 1.039 85 E HN -0.570 7.679 8.360 -0.032 0.092 0.418 86 V N 5.887 125.853 119.914 0.086 0.000 2.259 86 V HA 0.117 4.305 4.120 0.112 0.000 0.267 86 V C -0.440 175.710 176.094 0.092 0.000 1.051 86 V CA 0.068 62.422 62.300 0.089 0.000 0.830 86 V CB -1.573 30.279 31.823 0.049 0.000 1.080 86 V HN 0.448 8.669 8.190 0.053 0.000 0.467 87 Q N 5.810 125.692 119.800 0.135 0.000 2.063 87 Q HA 0.152 4.534 4.340 0.070 0.000 0.234 87 Q C -0.505 175.530 176.000 0.059 0.000 0.748 87 Q CA -0.066 55.802 55.803 0.109 0.000 0.915 87 Q CB 1.496 30.328 28.738 0.156 0.000 1.188 87 Q HN 0.413 8.795 8.270 0.187 0.000 0.456 88 G N 0.934 109.752 108.800 0.029 0.000 3.331 88 G HA2 0.107 4.037 3.960 -0.050 0.000 0.153 88 G HA3 0.107 3.981 3.960 -0.143 0.000 0.153 88 G C -1.093 173.734 174.900 -0.122 0.000 1.216 88 G CA 0.681 45.734 45.100 -0.078 0.000 1.426 88 G HN -0.280 8.061 8.290 0.085 0.000 0.705 89 L N -2.013 119.042 121.223 -0.280 0.000 2.591 89 L HA 0.305 4.564 4.340 -0.135 0.000 0.228 89 L C 0.121 176.877 176.870 -0.189 0.000 1.133 89 L CA 0.706 55.402 54.840 -0.241 0.000 0.880 89 L CB -0.794 41.098 42.059 -0.278 0.000 1.033 89 L HN -0.097 7.874 8.230 -0.432 0.000 0.450 90 F N -1.665 118.271 119.950 -0.022 0.000 2.216 90 F HA -0.148 4.359 4.527 -0.034 0.000 0.300 90 F C 0.356 176.138 175.800 -0.030 0.000 1.085 90 F CA 0.830 58.814 58.000 -0.027 0.000 1.326 90 F CB -0.416 38.574 39.000 -0.018 0.000 1.027 90 F HN -0.344 7.739 8.300 -0.236 0.076 0.497 91 R N 0.775 121.355 120.500 0.133 0.000 2.457 91 R HA -0.135 4.507 4.340 0.077 -0.256 0.335 91 R C -0.701 175.621 176.300 0.036 0.000 1.003 91 R CA 0.589 56.732 56.100 0.071 0.000 1.003 91 R CB -0.498 29.828 30.300 0.044 0.000 0.950 91 R HN -0.427 7.881 8.270 0.108 0.026 0.428 92 R N 4.536 125.053 120.500 0.028 0.000 2.594 92 R HA 0.115 4.453 4.340 -0.002 0.000 0.265 92 R C -2.162 174.135 176.300 -0.006 0.000 1.070 92 R CA -1.165 54.935 56.100 0.000 0.000 0.909 92 R CB 3.696 33.984 30.300 -0.019 0.000 1.243 92 R HN -0.162 8.130 8.270 0.038 0.000 0.455 93 L N 4.175 125.393 121.223 -0.008 0.000 2.380 93 L HA 0.300 4.880 4.340 0.004 -0.237 0.273 93 L C -0.094 176.770 176.870 -0.010 0.000 1.138 93 L CA -0.300 54.539 54.840 -0.002 0.000 0.832 93 L CB 0.471 42.533 42.059 0.005 0.000 1.124 93 L HN 0.369 8.594 8.230 -0.008 0.000 0.454 94 N N 2.811 121.515 118.700 0.006 0.000 2.518 94 N HA 0.117 4.848 4.740 -0.014 0.000 0.283 94 N C -0.598 174.927 175.510 0.026 0.000 1.119 94 N CA 0.154 53.216 53.050 0.020 0.000 0.983 94 N CB 1.715 40.240 38.487 0.063 0.000 1.139 94 N HN -0.057 8.332 8.380 0.015 0.000 0.465 95 T N -2.975 111.596 114.554 0.029 0.000 2.948 95 T HA 0.251 4.809 4.350 0.027 -0.192 0.285 95 T C 1.061 175.741 174.700 -0.033 0.000 1.019 95 T CA -1.687 60.425 62.100 0.020 0.000 1.013 95 T CB 2.120 71.005 68.868 0.029 0.000 1.117 95 T HN 0.015 8.281 8.240 0.043 0.000 0.533 96 L N -2.450 118.730 121.223 -0.072 0.000 2.291 96 L HA 0.012 4.057 4.340 -0.491 0.000 0.214 96 L C 1.628 178.413 176.870 -0.142 0.000 1.120 96 L CA 2.759 57.448 54.840 -0.251 0.000 0.799 96 L CB -0.734 41.225 42.059 -0.166 0.000 0.925 96 L HN 0.876 9.569 8.230 -0.002 -0.464 0.446 97 Q N -1.295 118.489 119.800 -0.026 0.000 2.226 97 Q HA -0.426 3.905 4.340 -0.015 0.000 0.204 97 Q C 1.576 177.607 176.000 0.052 0.000 0.975 97 Q CA 2.872 58.680 55.803 0.009 0.000 0.866 97 Q CB -0.908 27.853 28.738 0.038 0.000 0.915 97 Q HN -0.280 7.971 8.270 -0.001 0.018 0.440 98 H N 1.779 120.818 119.070 -0.052 0.000 2.357 98 H HA -0.265 4.282 4.556 -0.015 0.000 0.301 98 H C 1.807 177.138 175.328 0.005 0.000 1.082 98 H CA 2.448 58.479 56.048 -0.028 0.000 1.342 98 H CB 0.309 30.048 29.762 -0.038 0.000 1.389 98 H HN -0.624 7.576 8.280 0.108 0.145 0.511 99 Y N -1.287 118.852 120.300 -0.269 0.000 2.519 99 Y HA -0.155 4.161 4.550 -0.390 0.000 0.287 99 Y C -0.775 174.971 175.900 -0.257 0.000 1.128 99 Y CA -0.214 57.665 58.100 -0.368 0.000 1.282 99 Y CB 0.397 38.523 38.460 -0.557 0.000 1.027 99 Y HN -0.805 7.387 8.280 -0.015 0.079 0.551 100 K N -3.258 117.050 120.400 -0.153 0.000 3.244 100 K HA -0.316 3.947 4.320 -0.095 0.000 0.270 100 K C -0.669 175.785 176.600 -0.244 0.000 1.016 100 K CA 0.744 56.937 56.287 -0.157 0.000 0.754 100 K CB -2.712 29.719 32.500 -0.115 0.000 1.326 100 K HN -0.318 7.767 8.250 -0.088 0.112 0.465 101 V N -1.990 117.767 119.914 -0.262 0.000 2.775 101 V HA 0.185 4.129 4.120 -0.292 0.000 0.299 101 V C -1.805 174.272 176.094 -0.028 0.000 1.062 101 V CA -2.742 59.447 62.300 -0.185 0.000 1.063 101 V CB 0.962 32.764 31.823 -0.034 0.000 0.994 101 V HN -0.600 7.439 8.190 -0.251 0.000 0.483 102 P HA 0.181 4.609 4.420 0.014 0.000 0.276 102 P C -1.451 175.891 177.300 0.070 0.000 1.244 102 P CA -0.687 62.429 63.100 0.027 0.000 0.801 102 P CB 1.129 32.837 31.700 0.013 0.000 1.006 103 D N -1.079 119.354 120.400 0.055 0.000 2.401 103 D HA -0.386 4.302 4.640 0.080 0.000 0.254 103 D C 0.676 177.007 176.300 0.052 0.000 1.192 103 D CA 0.654 54.690 54.000 0.059 0.000 0.885 103 D CB -0.653 40.174 40.800 0.045 0.000 1.147 103 D HN -0.139 8.254 8.370 0.039 0.000 0.478 104 G N 2.811 111.645 108.800 0.056 0.000 2.135 104 G HA2 -0.401 3.573 3.960 0.024 0.000 0.183 104 G HA3 -0.401 3.577 3.960 0.030 0.000 0.183 104 G C -1.244 173.682 174.900 0.043 0.000 1.004 104 G CA -0.278 44.844 45.100 0.037 0.000 0.677 104 G HN 0.826 9.068 8.290 0.069 0.090 0.512 105 A N -0.606 122.265 122.820 0.085 0.000 2.346 105 A HA -0.014 4.368 4.320 0.104 0.000 0.252 105 A C -1.714 175.850 177.584 -0.033 0.000 1.089 105 A CA -0.224 51.883 52.037 0.116 0.000 0.797 105 A CB 1.181 20.401 19.000 0.366 0.000 1.047 105 A HN -0.634 7.585 8.150 0.114 0.000 0.494 106 T N 1.195 115.690 114.554 -0.097 0.000 2.797 106 T HA 0.531 4.909 4.350 -0.196 -0.146 0.279 106 T C -0.838 173.589 174.700 -0.455 0.000 0.991 106 T CA -0.105 61.873 62.100 -0.204 0.000 0.979 106 T CB 1.419 70.233 68.868 -0.089 0.000 0.943 106 T HN 0.288 8.527 8.240 -0.002 0.000 0.444 107 V N 0.713 120.327 119.914 -0.501 0.000 2.555 107 V HA 0.677 4.396 4.120 -0.668 0.000 0.302 107 V C -2.755 173.172 176.094 -0.279 0.000 1.038 107 V CA -3.337 58.614 62.300 -0.582 0.000 0.887 107 V CB 2.499 33.866 31.823 -0.760 0.000 0.991 107 V HN 0.762 8.730 8.190 -0.370 0.000 0.434 108 A N 4.418 127.126 122.820 -0.187 0.000 2.386 108 A HA 0.839 5.278 4.320 -0.102 -0.180 0.311 108 A C -1.894 175.649 177.584 -0.070 0.000 1.068 108 A CA -2.572 49.403 52.037 -0.103 0.000 0.743 108 A CB 3.719 22.675 19.000 -0.072 0.000 1.258 108 A HN 0.854 8.895 8.150 -0.181 0.000 0.429 109 L N -1.832 119.361 121.223 -0.049 0.000 2.354 109 L HA 1.049 5.517 4.340 -0.027 -0.143 0.269 109 L C -1.380 175.483 176.870 -0.013 0.000 1.005 109 L CA -2.460 52.361 54.840 -0.030 0.000 0.819 109 L CB 3.446 45.483 42.059 -0.036 0.000 1.311 109 L HN -0.199 8.003 8.230 -0.046 0.000 0.423 110 V N -3.709 116.202 119.914 -0.006 0.000 2.709 110 V HA 0.635 4.758 4.120 0.005 0.000 0.308 110 V C -2.382 173.715 176.094 0.006 0.000 1.062 110 V CA -3.845 58.457 62.300 0.003 0.000 0.901 110 V CB 2.265 34.093 31.823 0.009 0.000 1.003 110 V HN 1.079 9.264 8.190 -0.008 0.000 0.425 111 P HA 0.180 4.606 4.420 0.010 0.000 0.256 111 P C -1.206 176.100 177.300 0.011 0.000 1.688 111 P CA -0.694 62.414 63.100 0.012 0.000 1.162 111 P CB -2.429 29.282 31.700 0.018 0.000 1.870 112 C N -2.423 116.882 119.300 0.008 0.000 3.268 112 C HA -0.399 4.392 4.460 0.006 -0.328 0.277 112 C C -0.762 174.237 174.990 0.014 0.000 1.259 112 C CA 0.002 59.025 59.018 0.008 0.000 2.353 112 C CB -2.758 24.986 27.740 0.007 0.000 1.482 112 C HN 0.233 8.433 8.230 0.004 0.032 0.513 113 L N 0.811 122.046 121.223 0.020 0.000 2.519 113 L HA 0.226 4.580 4.340 0.024 0.000 0.194 113 L C 0.037 176.935 176.870 0.047 0.000 1.072 113 L CA 1.451 56.308 54.840 0.028 0.000 0.845 113 L CB 1.892 43.968 42.059 0.027 0.000 1.138 113 L HN 0.847 9.413 8.230 0.017 -0.326 0.487 114 T N 0.007 114.597 114.554 0.061 0.000 3.428 114 T HA 0.194 4.611 4.350 0.111 0.000 0.301 114 T C -1.169 173.574 174.700 0.071 0.000 1.323 114 T CA -0.341 61.833 62.100 0.123 0.000 1.647 114 T CB -0.113 68.888 68.868 0.221 0.000 0.871 114 T HN -0.335 8.161 8.240 0.042 -0.231 0.627 115 K N 6.768 127.180 120.400 0.020 0.000 2.449 115 K HA 0.038 4.287 4.320 -0.120 0.000 0.237 115 K C -1.039 175.545 176.600 -0.025 0.000 1.265 115 K CA -0.843 55.416 56.287 -0.047 0.000 1.193 115 K CB -2.536 29.945 32.500 -0.031 0.000 1.515 115 K HN 0.240 8.508 8.250 0.030 0.000 0.259 116 H N 1.832 120.909 119.070 0.012 0.000 3.004 116 H HA 0.055 4.614 4.556 0.004 0.000 0.267 116 H C -1.302 174.026 175.328 -0.000 0.000 1.165 116 H CA -0.407 55.647 56.048 0.010 0.000 1.450 116 H CB -1.246 28.530 29.762 0.023 0.000 1.488 116 H HN 0.064 8.142 8.280 -0.205 0.079 0.478 117 V N 1.214 121.138 119.914 0.016 0.000 3.184 117 V HA 0.399 4.482 4.120 -0.060 0.000 0.308 117 V C -1.003 175.091 176.094 0.000 0.000 1.243 117 V CA -3.174 59.108 62.300 -0.029 0.000 1.058 117 V CB 1.996 33.788 31.823 -0.052 0.000 1.183 117 V HN -0.483 7.733 8.190 0.044 0.000 0.471 118 L N -2.704 118.505 121.223 -0.024 0.000 2.525 118 L HA 0.077 4.412 4.340 -0.008 0.000 0.278 118 L C -0.528 176.333 176.870 -0.015 0.000 1.218 118 L CA 0.890 55.718 54.840 -0.020 0.000 0.878 118 L CB -0.022 42.014 42.059 -0.039 0.000 1.127 118 L HN 0.053 8.257 8.230 -0.043 0.000 0.492 119 R N 0.929 121.425 120.500 -0.007 0.000 2.873 119 R HA 0.303 4.639 4.340 -0.006 0.000 0.264 119 R C -1.133 175.161 176.300 -0.010 0.000 1.026 119 R CA -1.261 54.837 56.100 -0.004 0.000 1.002 119 R CB 1.929 32.232 30.300 0.006 0.000 1.174 119 R HN 0.206 8.473 8.270 -0.006 0.000 0.488 120 E N 1.044 121.239 120.200 -0.009 0.000 2.129 120 E HA 0.009 4.351 4.350 -0.013 0.000 0.283 120 E C -0.951 175.646 176.600 -0.006 0.000 1.080 120 E CA -0.307 56.087 56.400 -0.010 0.000 0.867 120 E CB -0.485 29.209 29.700 -0.010 0.000 1.056 120 E HN 0.155 8.510 8.360 -0.007 0.000 0.404 121 N N 3.945 122.641 118.700 -0.007 0.000 2.554 121 N HA -0.050 4.687 4.740 -0.003 0.000 0.271 121 N C -1.364 174.143 175.510 -0.005 0.000 1.081 121 N CA -0.241 52.806 53.050 -0.004 0.000 0.994 121 N CB 1.520 40.005 38.487 -0.003 0.000 1.641 121 N HN 0.156 8.531 8.380 -0.009 0.000 0.511 122 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 122 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 122 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 122 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 122 Q HN 0.000 8.268 8.270 -0.003 0.000 0.481