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 1v5s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKDHLIHNVH KEEHAHAHNK DYDIPTTENL YFQGSSGSSG DMMREIRKVL DATA SEQUENCE GANNCDYEQR ERFLLFCVHG DGHAENLVQW EMEVCKLPRL SLNGVRFKRI DATA SEQUENCE SGTSIAFKNI ASKIANELKL 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 M HA 0.000 4.511 4.480 0.052 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 2.373 122.823 120.400 0.083 0.000 2.378 2 K HA 0.342 4.694 4.320 0.052 0.000 0.252 2 K C -1.513 175.170 176.600 0.139 0.000 0.931 2 K CA -0.260 56.082 56.287 0.091 0.000 0.794 2 K CB 1.708 34.260 32.500 0.086 0.000 1.181 2 K HN -0.209 8.109 8.250 0.114 0.000 0.425 3 D N 4.599 125.033 120.400 0.056 0.000 2.383 3 D HA -0.063 4.505 4.640 -0.119 0.000 0.245 3 D C 0.503 176.806 176.300 0.004 0.000 1.263 3 D CA 0.114 54.101 54.000 -0.022 0.000 0.936 3 D CB -0.121 40.676 40.800 -0.004 0.000 1.053 3 D HN 0.423 8.818 8.370 0.042 0.000 0.507 4 H N 2.963 122.048 119.070 0.025 0.000 2.520 4 H HA 0.085 4.653 4.556 0.021 0.000 0.279 4 H C 0.290 175.636 175.328 0.030 0.000 0.990 4 H CA 0.247 56.309 56.048 0.023 0.000 1.288 4 H CB 0.096 29.867 29.762 0.015 0.000 1.446 4 H HN -0.006 7.947 8.280 -0.545 0.000 0.538 5 L N -1.109 119.929 121.223 -0.308 0.000 2.326 5 L HA 0.311 4.644 4.340 -0.012 0.000 0.278 5 L C -0.498 176.352 176.870 -0.033 0.000 1.092 5 L CA -0.736 54.031 54.840 -0.122 0.000 0.810 5 L CB 0.629 42.585 42.059 -0.171 0.000 1.153 5 L HN -0.686 7.088 8.230 -0.759 0.000 0.439 6 I N -2.465 118.113 120.570 0.013 0.000 2.945 6 I HA 0.156 4.346 4.170 0.032 0.000 0.292 6 I C -0.705 175.463 176.117 0.085 0.000 1.093 6 I CA 0.031 61.348 61.300 0.028 0.000 1.336 6 I CB 0.796 38.794 38.000 -0.003 0.000 1.435 6 I HN -0.014 8.204 8.210 0.014 0.000 0.593 7 H N 2.830 121.888 119.070 -0.020 0.000 3.179 7 H HA 0.099 4.648 4.556 -0.012 0.000 0.331 7 H C -1.882 173.443 175.328 -0.005 0.000 1.013 7 H CA -0.689 55.350 56.048 -0.015 0.000 1.430 7 H CB 1.083 30.831 29.762 -0.023 0.000 1.895 7 H HN 0.062 8.253 8.280 -0.148 0.000 0.468 8 N N 5.080 123.756 118.700 -0.039 0.000 2.626 8 N HA 0.260 4.902 4.740 -0.164 0.000 0.249 8 N C -0.922 174.614 175.510 0.043 0.000 1.021 8 N CA 0.425 53.440 53.050 -0.058 0.000 0.886 8 N CB 0.928 39.394 38.487 -0.036 0.000 1.149 8 N HN 0.157 8.561 8.380 0.041 0.000 0.517 9 V N 5.085 125.043 119.914 0.073 0.000 2.284 9 V HA 0.105 4.277 4.120 0.087 0.000 0.274 9 V C -1.164 174.974 176.094 0.074 0.000 1.023 9 V CA -0.412 61.942 62.300 0.089 0.000 0.808 9 V CB 0.471 32.356 31.823 0.104 0.000 1.035 9 V HN 0.212 8.437 8.190 0.057 0.000 0.445 10 H N 8.076 127.154 119.070 0.013 0.000 2.473 10 H HA 0.226 4.787 4.556 0.008 0.000 0.327 10 H C -0.261 175.070 175.328 0.004 0.000 1.105 10 H CA -0.264 55.788 56.048 0.007 0.000 1.280 10 H CB 1.365 31.128 29.762 0.001 0.000 1.450 10 H HN 0.193 8.580 8.280 0.178 0.000 0.492 11 K N 5.392 125.958 120.400 0.277 0.000 2.259 11 K HA 0.184 4.572 4.320 0.113 0.000 0.249 11 K C -1.073 175.641 176.600 0.190 0.000 0.942 11 K CA -0.524 55.860 56.287 0.161 0.000 0.816 11 K CB 1.582 34.120 32.500 0.063 0.000 1.155 11 K HN 0.216 8.578 8.250 0.188 0.000 0.428 12 E N 1.783 122.022 120.200 0.065 0.000 2.283 12 E HA 0.224 4.626 4.350 0.086 0.000 0.258 12 E C -1.434 175.101 176.600 -0.108 0.000 0.893 12 E CA -0.584 55.830 56.400 0.024 0.000 0.798 12 E CB 0.875 30.584 29.700 0.016 0.000 1.242 12 E HN 0.146 8.519 8.360 0.021 0.000 0.414 13 E N 1.323 121.489 120.200 -0.058 0.000 2.227 13 E HA 0.282 4.469 4.350 -0.272 0.000 0.268 13 E C -0.671 175.950 176.600 0.035 0.000 0.907 13 E CA -0.477 55.853 56.400 -0.116 0.000 0.786 13 E CB 1.802 31.487 29.700 -0.025 0.000 1.191 13 E HN 0.317 8.696 8.360 0.032 0.000 0.411 14 H N 1.305 120.403 119.070 0.047 0.000 2.502 14 H HA 0.141 4.760 4.556 0.105 0.000 0.268 14 H C -1.264 174.097 175.328 0.054 0.000 1.177 14 H CA -0.648 55.440 56.048 0.066 0.000 0.961 14 H CB 0.491 30.277 29.762 0.040 0.000 1.737 14 H HN 0.159 8.351 8.280 -0.146 0.000 0.569 15 A N 2.298 125.211 122.820 0.155 0.000 2.409 15 A HA 0.376 4.706 4.320 0.018 0.000 0.300 15 A C -1.375 176.276 177.584 0.112 0.000 1.273 15 A CA -0.243 51.836 52.037 0.071 0.000 0.774 15 A CB 0.005 19.023 19.000 0.031 0.000 1.144 15 A HN -0.110 8.062 8.150 0.150 0.068 0.472 16 H N 2.699 121.743 119.070 -0.044 0.000 2.902 16 H HA 0.101 4.630 4.556 -0.045 0.000 0.297 16 H C -1.719 173.530 175.328 -0.132 0.000 1.406 16 H CA -0.296 55.714 56.048 -0.063 0.000 1.134 16 H CB 0.943 30.680 29.762 -0.042 0.000 1.833 16 H HN 0.110 8.272 8.280 -0.197 0.000 0.527 17 A N 0.380 123.156 122.820 -0.072 0.000 2.356 17 A HA 0.418 4.449 4.320 -0.481 0.000 0.310 17 A C -0.948 176.676 177.584 0.066 0.000 1.075 17 A CA -0.534 51.397 52.037 -0.175 0.000 0.746 17 A CB 1.809 20.781 19.000 -0.047 0.000 1.221 17 A HN 0.261 8.521 8.150 0.182 0.000 0.443 18 H N -0.737 118.368 119.070 0.058 0.000 2.818 18 H HA 0.171 4.835 4.556 0.180 0.000 0.269 18 H C -1.638 173.732 175.328 0.070 0.000 1.277 18 H CA -0.911 55.210 56.048 0.122 0.000 1.290 18 H CB -1.354 28.483 29.762 0.124 0.000 1.479 18 H HN 0.274 8.213 8.280 -0.569 0.000 0.507 19 N N 4.097 122.929 118.700 0.220 0.000 2.405 19 N HA 0.039 4.860 4.740 0.135 0.000 0.274 19 N C -0.963 174.648 175.510 0.169 0.000 1.170 19 N CA -0.078 53.068 53.050 0.159 0.000 0.848 19 N CB 2.495 41.064 38.487 0.136 0.000 1.629 19 N HN 0.136 8.633 8.380 0.196 0.000 0.481 20 K N 1.456 121.963 120.400 0.178 0.000 2.598 20 K HA 0.180 4.776 4.320 0.460 0.000 0.226 20 K C -1.203 175.535 176.600 0.230 0.000 1.156 20 K CA -0.348 56.129 56.287 0.317 0.000 1.122 20 K CB -0.731 31.916 32.500 0.245 0.000 1.739 20 K HN 0.323 8.649 8.250 0.127 0.000 0.472 21 D N 1.658 122.227 120.400 0.282 0.000 2.400 21 D HA 0.097 4.697 4.640 -0.067 0.000 0.272 21 D C -1.412 175.000 176.300 0.188 0.000 1.220 21 D CA 0.209 54.268 54.000 0.099 0.000 0.897 21 D CB 0.159 40.996 40.800 0.062 0.000 1.134 21 D HN 0.025 8.559 8.370 0.348 0.045 0.507 22 Y N -1.002 119.293 120.300 -0.009 0.000 2.562 22 Y HA 0.328 4.867 4.550 -0.018 0.000 0.343 22 Y C -0.689 175.202 175.900 -0.014 0.000 1.025 22 Y CA -2.019 56.072 58.100 -0.016 0.000 1.082 22 Y CB 1.596 40.043 38.460 -0.022 0.000 1.264 22 Y HN -0.393 7.500 8.280 -0.644 0.000 0.478 23 D N 1.398 121.847 120.400 0.082 0.000 2.464 23 D HA 0.212 4.830 4.640 -0.037 0.000 0.243 23 D C -0.882 175.456 176.300 0.064 0.000 1.104 23 D CA -0.110 53.901 54.000 0.019 0.000 0.883 23 D CB 0.263 41.066 40.800 0.005 0.000 1.050 23 D HN 0.052 8.496 8.370 0.123 0.000 0.524 24 I N 4.779 125.398 120.570 0.082 0.000 2.385 24 I HA 0.254 4.533 4.170 0.182 0.000 0.294 24 I C -1.008 175.169 176.117 0.100 0.000 0.988 24 I CA -3.081 58.305 61.300 0.142 0.000 1.265 24 I CB 0.226 38.333 38.000 0.179 0.000 1.388 24 I HN -0.068 8.160 8.210 0.030 0.000 0.480 25 P HA 0.170 4.627 4.420 0.063 0.000 0.282 25 P C -0.469 176.871 177.300 0.066 0.000 1.286 25 P CA -0.717 62.439 63.100 0.093 0.000 0.777 25 P CB 0.733 32.507 31.700 0.123 0.000 1.184 26 T N -5.406 109.176 114.554 0.046 0.000 3.060 26 T HA -0.014 4.351 4.350 0.024 0.000 0.249 26 T C 0.305 175.021 174.700 0.026 0.000 1.079 26 T CA 0.446 62.564 62.100 0.029 0.000 1.013 26 T CB 0.173 69.053 68.868 0.020 0.000 0.975 26 T HN 0.010 8.278 8.240 0.046 0.000 0.518 27 T N 0.961 115.538 114.554 0.038 0.000 2.649 27 T HA -0.107 4.257 4.350 0.024 0.000 0.337 27 T C 0.467 175.173 174.700 0.011 0.000 1.070 27 T CA -0.223 61.895 62.100 0.030 0.000 1.052 27 T CB 0.672 69.571 68.868 0.051 0.000 0.994 27 T HN -0.659 7.563 8.240 0.054 0.051 0.544 28 E N 0.155 120.357 120.200 0.003 0.000 2.201 28 E HA 0.030 4.382 4.350 0.003 0.000 0.272 28 E C -1.618 174.985 176.600 0.005 0.000 1.228 28 E CA -0.805 55.591 56.400 -0.006 0.000 1.305 28 E CB -1.670 28.009 29.700 -0.036 0.000 1.381 28 E HN 0.266 8.630 8.360 0.007 0.000 0.475 29 N N 0.105 118.786 118.700 -0.032 0.000 2.371 29 N HA 0.387 5.333 4.740 0.073 -0.162 0.280 29 N C -1.494 173.813 175.510 -0.339 0.000 1.084 29 N CA -0.322 52.672 53.050 -0.093 0.000 0.892 29 N CB 3.406 41.814 38.487 -0.132 0.000 1.653 29 N HN -0.572 7.722 8.380 -0.056 0.053 0.480 30 L N 1.717 122.813 121.223 -0.212 0.000 2.344 30 L HA 0.401 4.435 4.340 -0.510 0.000 0.272 30 L C -1.494 175.079 176.870 -0.494 0.000 1.035 30 L CA -1.744 52.863 54.840 -0.387 0.000 0.807 30 L CB 1.660 43.612 42.059 -0.178 0.000 1.237 30 L HN -0.131 8.146 8.230 0.078 0.000 0.442 31 Y N -1.723 118.315 120.300 -0.437 0.000 2.524 31 Y HA 0.182 4.916 4.550 0.100 -0.124 0.344 31 Y C -0.362 175.012 175.900 -0.877 0.000 1.012 31 Y CA -1.302 56.616 58.100 -0.304 0.000 1.068 31 Y CB 3.522 41.882 38.460 -0.165 0.000 1.249 31 Y HN 0.027 7.878 8.280 -0.715 0.000 0.468 32 F N -2.941 117.132 119.950 0.206 0.000 2.693 32 F HA 0.203 4.738 4.527 0.012 0.000 0.309 32 F C -2.080 173.762 175.800 0.070 0.000 1.129 32 F CA -0.866 57.184 58.000 0.084 0.000 0.948 32 F CB 4.633 43.684 39.000 0.085 0.000 1.315 32 F HN -0.265 8.292 8.300 0.428 0.000 0.447 33 Q N -2.189 117.727 119.800 0.194 0.000 2.331 33 Q HA 0.504 4.910 4.340 0.109 0.000 0.272 33 Q C -0.888 175.154 176.000 0.069 0.000 1.062 33 Q CA -1.475 54.386 55.803 0.097 0.000 0.806 33 Q CB 3.575 32.328 28.738 0.026 0.000 1.312 33 Q HN 0.356 8.813 8.270 0.188 -0.073 0.431 34 G N 1.591 110.419 108.800 0.047 0.000 3.175 34 G HA2 -0.197 3.767 3.960 0.006 0.000 0.235 34 G HA3 -0.197 3.779 3.960 0.026 0.000 0.235 34 G C -1.927 172.980 174.900 0.012 0.000 3.842 34 G CA 0.206 45.319 45.100 0.022 0.000 0.513 34 G HN 0.275 8.593 8.290 0.047 0.000 0.341 35 S N 0.539 116.240 115.700 0.001 0.000 2.576 35 S HA -0.013 4.544 4.470 -0.011 -0.094 0.276 35 S C 0.819 175.398 174.600 -0.035 0.000 1.339 35 S CA 0.207 58.398 58.200 -0.015 0.000 1.039 35 S CB 1.208 64.396 63.200 -0.021 0.000 0.902 35 S HN -0.191 8.120 8.310 0.001 0.000 0.516 36 S N 6.152 121.819 115.700 -0.055 0.000 2.562 36 S HA 0.211 4.614 4.470 -0.112 0.000 0.246 36 S C -0.524 173.980 174.600 -0.159 0.000 1.056 36 S CA -0.253 57.884 58.200 -0.106 0.000 1.042 36 S CB 0.020 63.170 63.200 -0.084 0.000 0.822 36 S HN 0.429 8.712 8.310 -0.044 0.000 0.465 37 G N 1.154 109.887 108.800 -0.113 0.000 1.674 37 G HA2 -0.152 3.745 3.960 -0.104 0.000 0.192 37 G HA3 -0.152 3.742 3.960 -0.110 0.000 0.192 37 G C -1.849 173.029 174.900 -0.037 0.000 1.551 37 G CA -0.192 44.851 45.100 -0.095 0.000 1.320 37 G HN -0.513 7.649 8.290 -0.080 0.080 0.432 38 S N 0.258 115.953 115.700 -0.008 0.000 2.704 38 S HA 0.520 4.984 4.470 -0.010 0.000 0.305 38 S C 0.177 174.781 174.600 0.006 0.000 1.107 38 S CA -1.956 56.249 58.200 0.009 0.000 0.993 38 S CB 2.357 65.589 63.200 0.053 0.000 1.110 38 S HN -0.429 8.136 8.310 -0.004 -0.256 0.534 39 S N 1.103 116.791 115.700 -0.019 0.000 2.440 39 S HA -0.298 4.125 4.470 -0.079 0.000 0.240 39 S C 1.935 176.586 174.600 0.085 0.000 1.014 39 S CA 2.556 60.721 58.200 -0.059 0.000 0.980 39 S CB -0.102 62.935 63.200 -0.270 0.000 0.775 39 S HN 0.467 8.759 8.310 -0.031 0.000 0.499 40 G N -0.308 108.582 108.800 0.150 0.000 2.424 40 G HA2 -0.169 3.957 3.960 0.276 0.000 0.214 40 G HA3 -0.169 3.896 3.960 0.174 0.000 0.214 40 G C 0.783 175.740 174.900 0.095 0.000 1.202 40 G CA 1.592 46.802 45.100 0.183 0.000 0.793 40 G HN -0.149 8.170 8.290 0.119 0.043 0.534 41 D N 2.767 123.200 120.400 0.054 0.000 2.170 41 D HA -0.403 4.236 4.640 -0.002 0.000 0.193 41 D C 2.277 178.575 176.300 -0.003 0.000 1.004 41 D CA 3.892 57.895 54.000 0.005 0.000 0.860 41 D CB -0.201 40.582 40.800 -0.028 0.000 0.931 41 D HN -0.756 7.653 8.370 0.064 0.000 0.448 42 M N -1.610 117.993 119.600 0.005 0.000 2.151 42 M HA -0.601 3.868 4.480 -0.019 0.000 0.256 42 M C 1.881 178.171 176.300 -0.016 0.000 1.072 42 M CA 4.009 59.305 55.300 -0.006 0.000 1.090 42 M CB -0.437 32.164 32.600 0.002 0.000 1.294 42 M HN -0.882 7.409 8.290 0.013 0.008 0.415 43 M N -2.691 116.917 119.600 0.012 0.000 2.082 43 M HA -0.557 3.896 4.480 -0.045 0.000 0.258 43 M C 2.220 178.479 176.300 -0.068 0.000 1.071 43 M CA 4.410 59.698 55.300 -0.019 0.000 1.103 43 M CB -0.569 32.049 32.600 0.030 0.000 1.307 43 M HN -0.432 7.891 8.290 0.056 0.000 0.409 44 R N -1.891 118.588 120.500 -0.036 0.000 2.103 44 R HA -0.404 3.907 4.340 -0.047 0.000 0.234 44 R C 2.197 178.457 176.300 -0.067 0.000 1.132 44 R CA 3.194 59.267 56.100 -0.045 0.000 0.925 44 R CB -0.875 29.411 30.300 -0.023 0.000 0.842 44 R HN -0.683 7.583 8.270 -0.006 0.000 0.430 45 E N -0.884 119.284 120.200 -0.052 0.000 2.026 45 E HA -0.314 4.011 4.350 -0.041 0.000 0.206 45 E C 2.486 179.043 176.600 -0.072 0.000 1.028 45 E CA 2.971 59.341 56.400 -0.050 0.000 0.845 45 E CB -0.441 29.235 29.700 -0.039 0.000 0.772 45 E HN -0.155 8.181 8.360 -0.041 0.000 0.462 46 I N -0.945 119.576 120.570 -0.081 0.000 2.093 46 I HA -0.701 3.430 4.170 -0.065 0.000 0.239 46 I C 2.162 178.179 176.117 -0.167 0.000 1.026 46 I CA 4.516 65.755 61.300 -0.101 0.000 1.295 46 I CB -0.221 37.713 38.000 -0.110 0.000 1.007 46 I HN -0.096 8.074 8.210 -0.067 0.000 0.401 47 R N -2.861 117.463 120.500 -0.294 0.000 2.119 47 R HA -0.505 3.360 4.340 -0.792 0.000 0.246 47 R C 2.085 178.236 176.300 -0.248 0.000 1.146 47 R CA 3.652 59.424 56.100 -0.546 0.000 0.962 47 R CB -0.616 29.264 30.300 -0.701 0.000 0.863 47 R HN -0.053 8.060 8.270 -0.261 0.000 0.442 48 K N -1.133 119.193 120.400 -0.122 0.000 2.074 48 K HA -0.302 4.013 4.320 -0.007 0.000 0.209 48 K C 2.141 178.732 176.600 -0.015 0.000 1.048 48 K CA 2.913 59.178 56.287 -0.037 0.000 0.926 48 K CB -0.515 31.969 32.500 -0.026 0.000 0.713 48 K HN -0.323 7.750 8.250 -0.127 0.101 0.444 49 V N -1.018 118.879 119.914 -0.028 0.000 2.255 49 V HA -0.535 3.585 4.120 0.001 0.000 0.247 49 V C 1.978 178.092 176.094 0.033 0.000 1.051 49 V CA 3.526 65.825 62.300 -0.002 0.000 1.018 49 V CB -0.147 31.672 31.823 -0.006 0.000 0.641 49 V HN -0.441 7.618 8.190 -0.052 0.099 0.445 50 L N -1.295 119.952 121.223 0.040 0.000 1.963 50 L HA -0.512 3.923 4.340 0.158 0.000 0.220 50 L C 2.644 179.599 176.870 0.141 0.000 1.076 50 L CA 2.968 57.879 54.840 0.119 0.000 0.772 50 L CB -1.178 40.957 42.059 0.126 0.000 0.892 50 L HN -0.834 7.387 8.230 -0.016 0.000 0.435 51 G N -3.006 105.884 108.800 0.149 0.000 2.503 51 G HA2 -0.420 3.638 3.960 0.162 0.000 0.221 51 G HA3 -0.420 3.625 3.960 0.140 0.000 0.221 51 G C 0.829 175.786 174.900 0.095 0.000 1.131 51 G CA 2.365 47.550 45.100 0.142 0.000 0.756 51 G HN -0.244 8.127 8.290 0.135 0.000 0.572 52 A N -0.372 122.490 122.820 0.070 0.000 1.930 52 A HA -0.176 4.172 4.320 0.048 0.000 0.217 52 A C 0.480 178.098 177.584 0.057 0.000 1.175 52 A CA 1.738 53.805 52.037 0.051 0.000 0.627 52 A CB -0.171 18.847 19.000 0.031 0.000 0.815 52 A HN -0.678 7.395 8.150 0.064 0.115 0.443 53 N N -1.645 117.097 118.700 0.070 0.000 2.575 53 N HA 0.119 4.894 4.740 0.059 0.000 0.275 53 N C -1.247 174.347 175.510 0.141 0.000 1.202 53 N CA -0.599 52.496 53.050 0.075 0.000 0.945 53 N CB -0.185 38.320 38.487 0.031 0.000 1.247 53 N HN -0.434 7.891 8.380 0.076 0.100 0.510 54 N N -3.088 115.688 118.700 0.127 0.000 2.701 54 N HA -0.478 4.328 4.740 0.109 0.000 0.252 54 N C -2.005 173.621 175.510 0.193 0.000 1.002 54 N CA 1.609 54.742 53.050 0.138 0.000 0.758 54 N CB -2.244 36.319 38.487 0.126 0.000 0.937 54 N HN -0.259 8.085 8.380 0.099 0.096 0.538 55 C N -2.092 117.333 119.300 0.209 0.000 2.382 55 C HA 0.178 4.798 4.460 0.268 0.000 0.327 55 C C -1.620 173.500 174.990 0.217 0.000 1.250 55 C CA 0.236 59.406 59.018 0.252 0.000 1.707 55 C CB 3.544 31.472 27.740 0.313 0.000 2.272 55 C HN -0.014 8.216 8.230 0.181 0.108 0.506 56 D N 2.798 123.295 120.400 0.161 0.000 2.326 56 D HA 0.222 4.925 4.640 0.104 0.000 0.248 56 D C -1.985 174.407 176.300 0.153 0.000 1.001 56 D CA -0.623 53.432 54.000 0.093 0.000 0.961 56 D CB 2.438 43.222 40.800 -0.028 0.000 1.183 56 D HN -0.011 8.447 8.370 0.146 0.000 0.502 57 Y N -6.753 113.527 120.300 -0.033 0.000 2.544 57 Y HA 0.858 5.592 4.550 -0.043 -0.210 0.342 57 Y C -1.519 174.369 175.900 -0.020 0.000 1.062 57 Y CA -2.154 55.920 58.100 -0.042 0.000 1.023 57 Y CB 3.393 41.812 38.460 -0.069 0.000 1.308 57 Y HN -0.168 7.808 8.280 -0.507 0.000 0.457 58 E N 2.049 122.311 120.200 0.104 0.000 2.207 58 E HA 0.229 4.527 4.350 -0.087 0.000 0.250 58 E C -0.841 175.812 176.600 0.088 0.000 0.890 58 E CA -1.950 54.452 56.400 0.003 0.000 0.749 58 E CB 1.877 31.511 29.700 -0.109 0.000 1.193 58 E HN 0.343 8.711 8.360 0.228 0.128 0.423 59 Q N 7.732 127.580 119.800 0.081 0.000 2.263 59 Q HA -0.272 4.242 4.340 0.107 -0.110 0.289 59 Q C -0.357 175.667 176.000 0.040 0.000 1.061 59 Q CA 1.630 57.481 55.803 0.080 0.000 0.927 59 Q CB 0.217 28.994 28.738 0.066 0.000 1.154 59 Q HN 0.692 8.992 8.270 0.050 0.000 0.378 60 R N 6.544 127.075 120.500 0.052 0.000 2.119 60 R HA 0.254 4.606 4.340 0.019 0.000 0.202 60 R C -0.273 176.038 176.300 0.018 0.000 1.114 60 R CA 0.366 56.489 56.100 0.038 0.000 1.089 60 R CB 1.758 32.102 30.300 0.074 0.000 1.000 60 R HN 0.427 8.737 8.270 0.066 0.000 0.487 61 E N -1.916 118.296 120.200 0.019 0.000 2.359 61 E HA 0.383 4.722 4.350 -0.019 0.000 0.266 61 E C 0.141 176.708 176.600 -0.056 0.000 0.920 61 E CA -1.785 54.611 56.400 -0.006 0.000 0.788 61 E CB 2.909 32.624 29.700 0.025 0.000 1.279 61 E HN -0.644 7.738 8.360 0.036 0.000 0.438 62 R N 0.057 120.471 120.500 -0.144 0.000 2.134 62 R HA -0.365 3.803 4.340 -0.287 0.000 0.248 62 R C -0.299 175.737 176.300 -0.440 0.000 1.143 62 R CA 2.956 58.840 56.100 -0.360 0.000 0.957 62 R CB -0.143 29.829 30.300 -0.546 0.000 0.867 62 R HN 0.621 8.822 8.270 -0.114 0.000 0.441 63 F N -3.412 116.543 119.950 0.008 0.000 2.963 63 F HA 0.257 4.782 4.527 -0.003 0.000 0.321 63 F C -1.348 174.451 175.800 -0.002 0.000 1.234 63 F CA -2.742 55.259 58.000 0.001 0.000 1.296 63 F CB -0.879 38.123 39.000 0.003 0.000 0.981 63 F HN -0.493 7.781 8.300 -0.043 0.000 0.507 64 L N 0.852 122.144 121.223 0.114 0.000 2.516 64 L HA 0.504 5.023 4.340 0.070 -0.137 0.267 64 L C -2.611 174.290 176.870 0.052 0.000 0.957 64 L CA 0.095 54.980 54.840 0.075 0.000 0.860 64 L CB 4.284 46.387 42.059 0.073 0.000 1.265 64 L HN 0.358 8.462 8.230 0.058 0.160 0.403 65 L N 4.360 125.597 121.223 0.025 0.000 2.409 65 L HA 0.342 4.736 4.340 0.090 0.000 0.272 65 L C -2.068 174.799 176.870 -0.006 0.000 0.980 65 L CA -0.854 54.009 54.840 0.038 0.000 0.826 65 L CB 4.237 46.299 42.059 0.006 0.000 1.268 65 L HN 0.034 8.262 8.230 -0.005 0.000 0.407 66 F N 6.335 126.235 119.950 -0.083 0.000 2.509 66 F HA 0.190 4.606 4.527 -0.185 0.000 0.350 66 F C -0.859 174.776 175.800 -0.275 0.000 1.220 66 F CA -0.939 56.965 58.000 -0.160 0.000 1.151 66 F CB -0.180 38.758 39.000 -0.102 0.000 1.379 66 F HN 0.423 8.746 8.300 0.226 0.113 0.610 67 C N 7.975 126.897 119.300 -0.631 0.000 2.605 67 C HA 0.297 4.522 4.460 -0.392 0.000 0.404 67 C C -1.734 172.545 174.990 -1.186 0.000 1.284 67 C CA -1.102 57.339 59.018 -0.960 0.000 2.199 67 C CB 0.728 27.531 27.740 -1.561 0.000 2.647 67 C HN 0.469 8.204 8.230 -0.824 0.000 0.604 68 V N 0.664 120.158 119.914 -0.700 0.000 2.891 68 V HA 0.732 4.932 4.120 -0.207 -0.204 0.304 68 V C -2.972 173.229 176.094 0.179 0.000 1.171 68 V CA -1.597 60.589 62.300 -0.190 0.000 0.943 68 V CB 3.405 35.301 31.823 0.122 0.000 1.037 68 V HN 0.453 8.382 8.190 -0.436 0.000 0.427 69 H N 8.161 127.464 119.070 0.388 0.000 2.469 69 H HA 0.429 5.154 4.556 0.281 0.000 0.342 69 H C -1.890 173.570 175.328 0.219 0.000 1.115 69 H CA -2.399 53.859 56.048 0.350 0.000 1.204 69 H CB 3.439 33.461 29.762 0.434 0.000 1.492 69 H HN 0.678 9.363 8.280 0.675 0.000 0.499 70 G N 5.535 114.190 108.800 -0.242 0.000 2.702 70 G HA2 0.139 3.918 3.960 -0.301 0.000 0.295 70 G HA3 0.139 4.035 3.960 -0.107 0.000 0.295 70 G C -2.370 172.344 174.900 -0.310 0.000 1.446 70 G CA -0.492 44.438 45.100 -0.283 0.000 0.983 70 G HN 0.071 8.400 8.290 0.065 0.000 0.520 71 D N 2.056 122.265 120.400 -0.319 0.000 2.943 71 D HA 0.023 4.652 4.640 -0.018 0.000 0.282 71 D C 0.511 176.799 176.300 -0.019 0.000 1.148 71 D CA 1.279 55.220 54.000 -0.098 0.000 1.006 71 D CB 1.339 42.120 40.800 -0.031 0.000 1.168 71 D HN -0.061 8.112 8.370 -0.329 0.000 0.450 72 G N -3.741 105.058 108.800 -0.001 0.000 2.371 72 G HA2 0.091 4.064 3.960 0.022 0.000 0.205 72 G HA3 0.091 4.128 3.960 0.128 0.000 0.205 72 G C -1.067 173.856 174.900 0.039 0.000 1.486 72 G CA 0.263 45.398 45.100 0.060 0.000 0.553 72 G HN -0.061 8.220 8.290 -0.016 0.000 1.124 73 H N -1.539 117.522 119.070 -0.015 0.000 2.942 73 H HA 0.126 4.679 4.556 -0.005 0.000 0.316 73 H C -0.721 174.607 175.328 -0.000 0.000 1.323 73 H CA -0.909 55.136 56.048 -0.004 0.000 1.144 73 H CB 3.007 32.771 29.762 0.004 0.000 1.866 73 H HN -0.448 7.910 8.280 0.131 0.000 0.545 74 A N 0.881 123.789 122.820 0.147 0.000 1.884 74 A HA -0.315 4.047 4.320 0.070 0.000 0.219 74 A C 1.234 178.876 177.584 0.098 0.000 1.197 74 A CA 3.348 55.444 52.037 0.097 0.000 0.637 74 A CB -0.162 18.895 19.000 0.095 0.000 0.827 74 A HN 0.468 8.735 8.150 0.196 0.000 0.450 75 E N -3.191 117.071 120.200 0.103 0.000 2.164 75 E HA -0.374 4.020 4.350 0.073 0.000 0.206 75 E C 0.552 177.205 176.600 0.088 0.000 1.032 75 E CA 2.806 59.256 56.400 0.082 0.000 0.832 75 E CB 0.064 29.803 29.700 0.064 0.000 0.742 75 E HN 0.316 8.748 8.360 0.121 0.000 0.460 76 N N -4.261 114.489 118.700 0.083 0.000 2.395 76 N HA -0.090 4.714 4.740 0.107 0.000 0.175 76 N C 0.120 175.654 175.510 0.040 0.000 1.029 76 N CA 0.378 53.471 53.050 0.071 0.000 0.897 76 N CB 0.568 39.079 38.487 0.040 0.000 0.991 76 N HN -0.584 7.750 8.380 0.093 0.102 0.441 77 L N 1.039 122.280 121.223 0.031 0.000 2.483 77 L HA 0.010 4.573 4.340 -0.044 -0.249 0.276 77 L C -1.130 175.845 176.870 0.175 0.000 1.213 77 L CA 1.248 56.117 54.840 0.048 0.000 0.843 77 L CB 0.892 42.982 42.059 0.051 0.000 1.107 77 L HN -0.195 7.842 8.230 0.048 0.222 0.487 78 V N 3.105 123.195 119.914 0.293 0.000 2.752 78 V HA 0.200 4.632 4.120 0.322 -0.118 0.302 78 V C -1.949 174.491 176.094 0.576 0.000 1.133 78 V CA -1.410 61.146 62.300 0.426 0.000 0.919 78 V CB 3.185 35.302 31.823 0.490 0.000 1.026 78 V HN 0.123 8.486 8.190 0.288 0.000 0.429 79 Q N 6.904 126.972 119.800 0.448 0.000 2.293 79 Q HA 0.545 5.158 4.340 0.248 -0.124 0.261 79 Q C -1.198 174.974 176.000 0.287 0.000 0.960 79 Q CA -0.736 55.260 55.803 0.321 0.000 0.882 79 Q CB 2.689 31.646 28.738 0.365 0.000 1.275 79 Q HN -0.111 8.368 8.270 0.348 0.000 0.445 80 W N 1.477 122.634 121.300 -0.237 0.000 3.479 80 W HA 0.623 5.294 4.660 -0.187 -0.124 0.304 80 W C -2.915 173.350 176.519 -0.423 0.000 1.243 80 W CA -1.385 55.851 57.345 -0.182 0.000 1.202 80 W CB 2.918 32.532 29.460 0.257 0.000 1.346 80 W HN 1.059 8.868 8.180 -0.618 0.000 0.539 81 E N 2.179 122.203 120.200 -0.294 0.000 2.216 81 E HA 0.336 4.508 4.350 -0.524 -0.137 0.279 81 E C -1.111 175.414 176.600 -0.125 0.000 0.997 81 E CA -1.148 55.057 56.400 -0.326 0.000 0.817 81 E CB 3.174 32.752 29.700 -0.202 0.000 1.096 81 E HN -0.153 8.162 8.360 -0.075 0.000 0.393 82 M N 4.311 123.806 119.600 -0.175 0.000 2.043 82 M HA 0.413 4.777 4.480 -0.193 0.000 0.322 82 M C -1.457 174.792 176.300 -0.085 0.000 0.962 82 M CA -0.737 54.460 55.300 -0.173 0.000 0.927 82 M CB 2.657 35.111 32.600 -0.245 0.000 1.466 82 M HN 0.235 8.396 8.290 -0.214 0.000 0.412 83 E N 5.346 125.523 120.200 -0.040 0.000 2.175 83 E HA 0.491 5.023 4.350 0.041 -0.157 0.278 83 E C -1.480 175.127 176.600 0.011 0.000 0.969 83 E CA -2.044 54.367 56.400 0.018 0.000 0.796 83 E CB 2.937 32.662 29.700 0.042 0.000 1.104 83 E HN 0.349 8.683 8.360 -0.044 0.000 0.395 84 V N 5.802 125.730 119.914 0.023 0.000 2.364 84 V HA 0.010 4.113 4.120 -0.029 0.000 0.272 84 V C -1.128 174.886 176.094 -0.134 0.000 1.036 84 V CA -0.097 62.177 62.300 -0.043 0.000 0.880 84 V CB 0.511 32.310 31.823 -0.039 0.000 0.991 84 V HN -0.274 7.966 8.190 0.083 0.000 0.460 85 C N 7.385 126.625 119.300 -0.100 0.000 3.239 85 C HA 0.240 4.575 4.460 -0.209 0.000 0.317 85 C C -2.744 172.197 174.990 -0.083 0.000 1.310 85 C CA -1.243 57.704 59.018 -0.118 0.000 1.371 85 C CB 2.751 30.460 27.740 -0.052 0.000 1.714 85 C HN 0.515 8.714 8.230 -0.051 0.000 0.473 86 K N 4.131 124.477 120.400 -0.091 0.000 2.422 86 K HA 0.278 4.571 4.320 -0.045 0.000 0.251 86 K C -1.720 174.852 176.600 -0.047 0.000 0.933 86 K CA -0.859 55.390 56.287 -0.063 0.000 0.798 86 K CB 1.317 33.772 32.500 -0.075 0.000 1.238 86 K HN -0.017 8.167 8.250 -0.111 0.000 0.428 87 L N 1.018 122.220 121.223 -0.035 0.000 2.341 87 L HA 0.625 4.947 4.340 -0.029 0.000 0.267 87 L C -1.081 175.772 176.870 -0.028 0.000 1.009 87 L CA -3.916 50.906 54.840 -0.030 0.000 0.819 87 L CB 0.728 42.770 42.059 -0.029 0.000 1.323 87 L HN -0.068 8.142 8.230 -0.033 0.000 0.425 88 P HA 0.047 4.454 4.420 -0.021 0.000 0.221 88 P C -0.110 177.177 177.300 -0.021 0.000 1.150 88 P CA 1.657 64.745 63.100 -0.021 0.000 0.800 88 P CB 0.255 31.945 31.700 -0.017 0.000 0.787 89 R N -1.698 118.787 120.500 -0.024 0.000 2.070 89 R HA -0.125 4.202 4.340 -0.021 0.000 0.232 89 R C 1.575 177.857 176.300 -0.029 0.000 1.138 89 R CA 1.691 57.775 56.100 -0.026 0.000 0.936 89 R CB -0.974 29.307 30.300 -0.032 0.000 0.839 89 R HN 0.069 8.294 8.270 -0.025 0.030 0.429 90 L N -1.838 119.364 121.223 -0.035 0.000 2.270 90 L HA 0.002 4.322 4.340 -0.034 0.000 0.210 90 L C 0.050 176.905 176.870 -0.025 0.000 1.104 90 L CA 0.732 55.551 54.840 -0.035 0.000 0.804 90 L CB -0.003 42.027 42.059 -0.049 0.000 0.937 90 L HN -0.206 8.001 8.230 -0.039 0.000 0.450 91 S N -3.582 112.103 115.700 -0.024 0.000 3.587 91 S HA -0.421 4.130 4.470 -0.023 -0.096 0.337 91 S C -0.842 173.747 174.600 -0.019 0.000 1.119 91 S CA 1.463 59.650 58.200 -0.021 0.000 0.976 91 S CB -1.140 62.050 63.200 -0.016 0.000 0.922 91 S HN -0.012 8.182 8.310 -0.027 0.099 0.503 92 L N -0.763 120.448 121.223 -0.020 0.000 2.562 92 L HA 0.160 4.491 4.340 -0.015 0.000 0.266 92 L C -0.732 176.134 176.870 -0.008 0.000 0.949 92 L CA -0.860 53.972 54.840 -0.013 0.000 0.879 92 L CB 3.333 45.387 42.059 -0.008 0.000 1.278 92 L HN -0.699 7.495 8.230 -0.023 0.023 0.404 93 N N 2.730 121.423 118.700 -0.012 0.000 2.182 93 N HA -0.264 4.627 4.740 -0.028 -0.169 0.283 93 N C 0.322 175.852 175.510 0.033 0.000 1.380 93 N CA 0.322 53.367 53.050 -0.009 0.000 0.874 93 N CB -0.253 38.223 38.487 -0.018 0.000 1.190 93 N HN 0.177 8.546 8.380 -0.018 0.000 0.494 94 G N 1.809 110.633 108.800 0.041 0.000 2.350 94 G HA2 0.109 4.293 3.960 0.126 0.000 0.306 94 G HA3 0.109 4.119 3.960 0.083 0.000 0.306 94 G C -0.829 174.166 174.900 0.159 0.000 1.094 94 G CA -0.620 44.542 45.100 0.103 0.000 0.953 94 G HN -0.100 8.198 8.290 0.013 0.000 0.420 95 V N 6.795 126.855 119.914 0.244 0.000 2.339 95 V HA 0.003 4.197 4.120 0.123 0.000 0.261 95 V C -0.526 175.829 176.094 0.436 0.000 1.058 95 V CA -0.508 61.940 62.300 0.246 0.000 0.897 95 V CB -0.271 31.683 31.823 0.217 0.000 1.052 95 V HN -0.610 7.748 8.190 0.281 0.000 0.480 96 R N 6.229 126.904 120.500 0.292 0.000 2.349 96 R HA 0.401 5.249 4.340 0.487 -0.216 0.299 96 R C -0.698 175.756 176.300 0.257 0.000 1.027 96 R CA -0.843 55.469 56.100 0.353 0.000 0.958 96 R CB 1.705 32.164 30.300 0.264 0.000 1.047 96 R HN -0.079 8.298 8.270 0.178 0.000 0.468 97 F N 2.350 122.412 119.950 0.186 0.000 2.361 97 F HA 0.272 4.960 4.527 0.268 0.000 0.364 97 F C -0.390 175.620 175.800 0.350 0.000 1.117 97 F CA -1.347 56.791 58.000 0.231 0.000 1.071 97 F CB 0.858 39.890 39.000 0.054 0.000 1.188 97 F HN -0.081 8.585 8.300 0.609 0.000 0.464 98 K N 4.807 125.463 120.400 0.426 0.000 2.263 98 K HA 0.384 4.839 4.320 0.224 0.000 0.272 98 K C -1.490 175.260 176.600 0.249 0.000 1.033 98 K CA -1.670 54.780 56.287 0.272 0.000 0.884 98 K CB 2.463 35.040 32.500 0.128 0.000 1.107 98 K HN -0.413 8.039 8.250 0.337 0.000 0.460 99 R N 8.128 128.529 120.500 -0.166 0.000 2.272 99 R HA -0.066 4.154 4.340 -0.200 0.000 0.334 99 R C 0.092 176.270 176.300 -0.204 0.000 1.117 99 R CA 0.537 56.293 56.100 -0.574 0.000 0.966 99 R CB -0.646 28.650 30.300 -1.675 0.000 1.049 99 R HN 0.486 8.625 8.270 -0.220 0.000 0.477 100 I N 7.550 128.102 120.570 -0.031 0.000 2.233 100 I HA -0.200 3.970 4.170 -0.001 0.000 0.243 100 I C 0.547 176.679 176.117 0.025 0.000 1.093 100 I CA 2.366 63.672 61.300 0.011 0.000 1.380 100 I CB 0.627 38.658 38.000 0.050 0.000 1.067 100 I HN 0.542 8.788 8.210 0.059 0.000 0.413 101 S N -4.128 111.607 115.700 0.058 0.000 2.656 101 S HA 0.154 4.638 4.470 0.023 0.000 0.273 101 S C -1.098 173.554 174.600 0.086 0.000 1.168 101 S CA -0.974 57.265 58.200 0.064 0.000 0.817 101 S CB 1.714 64.976 63.200 0.103 0.000 1.146 101 S HN -0.630 7.738 8.310 0.096 0.000 0.475 102 G N 0.903 109.750 108.800 0.078 0.000 2.501 102 G HA2 -0.180 3.841 3.960 0.102 0.000 0.213 102 G HA3 -0.180 3.869 3.960 0.148 0.000 0.213 102 G C -2.006 172.934 174.900 0.068 0.000 1.158 102 G CA -0.111 45.050 45.100 0.101 0.000 1.079 102 G HN 0.147 8.474 8.290 0.061 0.000 0.586 103 T N -0.918 113.693 114.554 0.094 0.000 2.906 103 T HA 0.425 4.798 4.350 0.039 0.000 0.295 103 T C 0.787 175.550 174.700 0.105 0.000 1.061 103 T CA -2.355 59.789 62.100 0.074 0.000 1.000 103 T CB 3.076 71.990 68.868 0.078 0.000 1.103 103 T HN -0.175 8.150 8.240 0.142 0.000 0.486 104 S N 3.394 119.138 115.700 0.074 0.000 2.343 104 S HA -0.333 4.236 4.470 0.165 0.000 0.219 104 S C 1.768 176.463 174.600 0.158 0.000 1.033 104 S CA 2.661 60.935 58.200 0.124 0.000 1.014 104 S CB -0.662 62.578 63.200 0.066 0.000 0.915 104 S HN 0.439 8.775 8.310 0.043 0.000 0.435 105 I N 1.859 122.484 120.570 0.092 0.000 2.094 105 I HA -0.496 3.702 4.170 0.046 0.000 0.236 105 I C 1.915 178.070 176.117 0.064 0.000 1.016 105 I CA 2.412 63.750 61.300 0.064 0.000 1.294 105 I CB -1.369 36.660 38.000 0.049 0.000 1.006 105 I HN -0.051 8.202 8.210 0.072 0.000 0.397 106 A N -1.216 121.658 122.820 0.091 0.000 1.940 106 A HA -0.297 4.054 4.320 0.051 0.000 0.219 106 A C 2.337 179.958 177.584 0.061 0.000 1.176 106 A CA 2.849 54.941 52.037 0.091 0.000 0.631 106 A CB -0.972 18.120 19.000 0.154 0.000 0.814 106 A HN -0.326 7.883 8.150 0.099 0.000 0.446 107 F N -0.645 119.280 119.950 -0.042 0.000 2.161 107 F HA -0.448 3.983 4.527 -0.160 0.000 0.300 107 F C 1.611 177.296 175.800 -0.192 0.000 1.089 107 F CA 3.438 61.368 58.000 -0.116 0.000 1.282 107 F CB 0.066 39.034 39.000 -0.054 0.000 1.010 107 F HN -0.377 7.986 8.300 0.262 0.095 0.485 108 K N -1.226 119.084 120.400 -0.150 0.000 2.020 108 K HA -0.319 3.743 4.320 -0.430 0.000 0.206 108 K C 2.175 178.626 176.600 -0.248 0.000 1.038 108 K CA 3.317 59.455 56.287 -0.247 0.000 0.947 108 K CB 0.057 32.511 32.500 -0.076 0.000 0.744 108 K HN 0.258 8.428 8.250 0.047 0.109 0.442 109 N N 0.004 118.619 118.700 -0.142 0.000 2.144 109 N HA -0.377 4.297 4.740 -0.110 0.000 0.195 109 N C 2.478 177.871 175.510 -0.196 0.000 1.006 109 N CA 3.372 56.345 53.050 -0.128 0.000 0.880 109 N CB 0.046 38.492 38.487 -0.069 0.000 1.018 109 N HN -0.041 8.289 8.380 -0.083 0.000 0.443 110 I N -1.157 119.247 120.570 -0.276 0.000 2.480 110 I HA -0.179 3.813 4.170 -0.296 0.000 0.251 110 I C -0.004 175.834 176.117 -0.464 0.000 1.124 110 I CA 1.112 62.194 61.300 -0.363 0.000 1.444 110 I CB -0.108 37.633 38.000 -0.432 0.000 1.098 110 I HN -0.331 7.694 8.210 -0.266 0.025 0.428 111 A N -0.138 122.312 122.820 -0.616 0.000 1.972 111 A HA -0.381 3.405 4.320 -0.889 0.000 0.219 111 A C 1.823 179.044 177.584 -0.604 0.000 1.169 111 A CA 3.096 54.648 52.037 -0.807 0.000 0.635 111 A CB -1.290 17.122 19.000 -0.980 0.000 0.810 111 A HN -0.460 7.222 8.150 -0.610 0.102 0.446 112 S N -3.416 112.075 115.700 -0.349 0.000 2.406 112 S HA -0.324 4.072 4.470 -0.123 0.000 0.228 112 S C 1.734 176.220 174.600 -0.191 0.000 1.020 112 S CA 3.121 61.203 58.200 -0.196 0.000 0.965 112 S CB -0.044 63.080 63.200 -0.128 0.000 0.798 112 S HN 0.010 8.097 8.310 -0.330 0.024 0.488 113 K N 1.126 121.401 120.400 -0.209 0.000 1.973 113 K HA -0.275 3.974 4.320 -0.119 0.000 0.210 113 K C 2.214 178.717 176.600 -0.161 0.000 1.045 113 K CA 2.643 58.835 56.287 -0.158 0.000 0.937 113 K CB -0.470 31.939 32.500 -0.151 0.000 0.721 113 K HN -0.937 7.067 8.250 -0.243 0.099 0.438 114 I N -1.264 119.188 120.570 -0.197 0.000 2.182 114 I HA -0.542 3.577 4.170 -0.084 0.000 0.248 114 I C 2.040 178.060 176.117 -0.162 0.000 1.073 114 I CA 2.782 63.994 61.300 -0.146 0.000 1.335 114 I CB -1.777 36.158 38.000 -0.108 0.000 1.031 114 I HN -0.410 7.657 8.210 -0.239 0.000 0.420 115 A N -1.065 121.594 122.820 -0.269 0.000 1.865 115 A HA -0.506 3.697 4.320 -0.195 0.000 0.217 115 A C 1.484 179.018 177.584 -0.084 0.000 1.191 115 A CA 3.441 55.359 52.037 -0.199 0.000 0.623 115 A CB -0.620 18.279 19.000 -0.169 0.000 0.826 115 A HN -0.292 7.627 8.150 -0.372 0.008 0.444 116 N N -0.643 118.010 118.700 -0.078 0.000 2.060 116 N HA -0.356 4.364 4.740 -0.033 0.000 0.195 116 N C 2.459 177.946 175.510 -0.038 0.000 1.028 116 N CA 2.755 55.776 53.050 -0.048 0.000 0.861 116 N CB -0.889 37.568 38.487 -0.050 0.000 1.029 116 N HN -0.136 8.107 8.380 -0.104 0.075 0.428 117 E N 0.483 120.656 120.200 -0.045 0.000 2.051 117 E HA -0.287 4.049 4.350 -0.023 0.000 0.192 117 E C 1.879 178.465 176.600 -0.024 0.000 0.991 117 E CA 2.088 58.470 56.400 -0.031 0.000 0.799 117 E CB -0.208 29.473 29.700 -0.031 0.000 0.748 117 E HN -0.541 7.783 8.360 -0.061 0.000 0.449 118 L N -2.295 118.910 121.223 -0.031 0.000 2.718 118 L HA 0.028 4.359 4.340 -0.016 0.000 0.242 118 L C -1.027 175.837 176.870 -0.010 0.000 1.203 118 L CA -0.682 54.146 54.840 -0.020 0.000 1.011 118 L CB -0.794 41.252 42.059 -0.022 0.000 1.250 118 L HN -0.371 7.764 8.230 -0.046 0.067 0.437 119 K N -5.343 115.051 120.400 -0.010 0.000 2.938 119 K HA -0.444 3.938 4.320 -0.010 -0.068 0.250 119 K C -0.406 176.195 176.600 0.002 0.000 0.939 119 K CA 1.025 57.308 56.287 -0.006 0.000 0.694 119 K CB -3.259 29.241 32.500 -0.000 0.000 1.267 119 K HN -0.527 7.506 8.250 -0.015 0.207 0.483 120 L N -3.355 117.876 121.223 0.013 0.000 2.456 120 L HA 0.087 4.655 4.340 0.055 -0.195 0.257 120 L C 1.460 178.370 176.870 0.066 0.000 1.162 120 L CA -0.482 54.393 54.840 0.059 0.000 0.808 120 L CB 0.534 42.650 42.059 0.094 0.000 1.136 120 L HN -0.054 8.040 8.230 -0.004 0.134 0.466 121 S N 1.859 117.604 115.700 0.075 0.000 2.414 121 S HA -0.333 4.117 4.470 -0.033 0.000 0.238 121 S C 0.757 175.366 174.600 0.014 0.000 1.055 121 S CA 2.476 60.678 58.200 0.003 0.000 1.174 121 S CB 0.300 63.460 63.200 -0.067 0.000 1.087 121 S HN 0.274 8.618 8.310 0.097 0.025 0.428 122 G N 1.380 110.239 108.800 0.099 0.000 2.742 122 G HA2 -0.060 4.031 3.960 0.218 0.000 0.257 122 G HA3 -0.060 3.924 3.960 0.039 0.000 0.257 122 G C -2.334 172.550 174.900 -0.027 0.000 1.143 122 G CA -0.661 44.489 45.100 0.084 0.000 1.064 122 G HN 0.290 8.709 8.290 0.216 0.000 0.529 123 P HA 0.092 4.437 4.420 -0.125 0.000 0.272 123 P C -1.021 176.237 177.300 -0.071 0.000 1.223 123 P CA -0.364 62.640 63.100 -0.160 0.000 0.784 123 P CB 0.961 32.476 31.700 -0.308 0.000 0.923 124 S N 1.288 116.989 115.700 0.003 0.000 2.671 124 S HA 0.179 4.633 4.470 -0.027 0.000 0.299 124 S C -0.084 174.527 174.600 0.018 0.000 1.116 124 S CA -0.733 57.467 58.200 0.001 0.000 0.912 124 S CB 1.832 65.037 63.200 0.009 0.000 1.130 124 S HN -0.023 8.327 8.310 0.067 0.000 0.501 125 S N 2.066 117.766 115.700 -0.001 0.000 2.399 125 S HA 0.272 4.744 4.470 0.003 0.000 0.301 125 S C 0.117 174.715 174.600 -0.002 0.000 1.093 125 S CA 0.102 58.301 58.200 -0.001 0.000 1.077 125 S CB -0.319 62.877 63.200 -0.007 0.000 0.980 125 S HN 0.333 8.637 8.310 -0.010 0.000 0.494 126 G N 0.000 108.796 108.800 -0.007 0.000 5.446 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 126 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 126 G HN 0.000 8.285 8.290 -0.008 0.000 0.925