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 2yqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGMH YVQDKLFVGL EHAVPTFNVK EKVEGPGCSY LQHIQIETGA DATA SEQUENCE KVFLRGKGSG CIEPASGREA FEPMYIYISH PKPEGLAAAK KLCENLLQTV DATA SEQUENCE HAEYSRFVNQ INTAVPLPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.626 116.326 115.700 0.001 0.000 3.538 2 S HA -0.230 4.240 4.470 0.001 0.000 0.640 2 S C -0.732 173.868 174.600 0.001 0.000 2.388 2 S CA 0.091 58.292 58.200 0.001 0.000 2.560 2 S CB 0.542 63.743 63.200 0.001 0.000 0.328 2 S HN 0.030 8.341 8.310 0.001 0.000 1.791 3 S N 2.741 118.441 115.700 0.000 0.000 2.252 3 S HA 0.137 4.607 4.470 -0.000 0.000 0.180 3 S C 0.248 174.848 174.600 -0.000 0.000 1.534 3 S CA -0.532 57.668 58.200 -0.000 0.000 1.141 3 S CB -0.221 62.978 63.200 -0.001 0.000 1.122 3 S HN 0.076 8.386 8.310 0.000 0.000 0.475 4 G N 2.069 110.869 108.800 0.001 0.000 2.699 4 G HA2 -0.065 3.897 3.960 0.002 0.000 0.246 4 G HA3 -0.065 3.897 3.960 0.003 0.000 0.246 4 G C -0.837 174.063 174.900 0.000 0.000 1.219 4 G CA -0.494 44.608 45.100 0.002 0.000 0.866 4 G HN -0.015 8.275 8.290 0.001 0.000 0.572 5 S N 1.201 116.901 115.700 0.001 0.000 2.415 5 S HA 0.050 4.516 4.470 -0.005 0.000 0.313 5 S C -0.805 173.795 174.600 0.000 0.000 1.067 5 S CA 0.070 58.269 58.200 -0.003 0.000 1.099 5 S CB 0.191 63.387 63.200 -0.006 0.000 0.991 5 S HN 0.112 8.424 8.310 0.003 0.000 0.491 6 S N 5.432 121.131 115.700 -0.001 0.000 2.707 6 S HA 0.281 4.753 4.470 0.004 0.000 0.303 6 S C -0.458 174.140 174.600 -0.003 0.000 1.132 6 S CA 0.083 58.283 58.200 0.001 0.000 1.046 6 S CB 1.010 64.211 63.200 0.002 0.000 1.004 6 S HN 0.361 8.669 8.310 -0.003 0.000 0.483 7 G N 4.055 112.853 108.800 -0.003 0.000 3.594 7 G HA2 -0.111 3.845 3.960 -0.006 0.000 0.107 7 G HA3 -0.111 3.841 3.960 -0.012 0.000 0.107 7 G C -1.483 173.411 174.900 -0.010 0.000 1.307 7 G CA 0.741 45.836 45.100 -0.008 0.000 1.089 7 G HN 0.324 8.614 8.290 0.001 0.000 0.364 8 G N -0.659 108.130 108.800 -0.020 0.000 3.391 8 G HA2 0.072 4.027 3.960 -0.008 0.000 0.257 8 G HA3 0.072 4.008 3.960 -0.041 0.000 0.257 8 G C -0.766 174.105 174.900 -0.049 0.000 3.853 8 G CA -0.381 44.701 45.100 -0.029 0.000 0.453 8 G HN -0.495 7.781 8.290 -0.023 0.000 0.287 9 M N 0.722 120.299 119.600 -0.038 0.000 2.369 9 M HA 0.097 4.542 4.480 -0.057 0.000 0.254 9 M C 0.670 176.962 176.300 -0.013 0.000 1.136 9 M CA 0.648 55.906 55.300 -0.070 0.000 1.190 9 M CB 0.274 32.784 32.600 -0.150 0.000 1.289 9 M HN -0.004 8.275 8.290 -0.017 0.000 0.468 10 H N -2.046 117.075 119.070 0.085 0.000 2.654 10 H HA -0.057 4.645 4.556 0.244 0.000 0.376 10 H C -0.948 174.497 175.328 0.195 0.000 1.503 10 H CA 0.075 56.226 56.048 0.172 0.000 1.464 10 H CB 0.831 30.664 29.762 0.117 0.000 1.565 10 H HN -0.456 7.841 8.280 0.028 0.000 0.614 11 Y N -3.493 116.924 120.300 0.195 0.000 2.453 11 Y HA -0.103 4.501 4.550 0.090 0.000 0.326 11 Y C -0.265 175.694 175.900 0.099 0.000 1.186 11 Y CA -0.673 57.496 58.100 0.114 0.000 1.200 11 Y CB 1.889 40.410 38.460 0.101 0.000 1.247 11 Y HN -0.142 8.500 8.280 0.603 0.000 0.482 12 V N -1.797 118.233 119.914 0.194 0.000 2.604 12 V HA 0.496 4.684 4.120 0.113 0.000 0.305 12 V C -2.087 174.084 176.094 0.128 0.000 1.043 12 V CA -2.109 60.267 62.300 0.127 0.000 0.888 12 V CB 2.823 34.691 31.823 0.074 0.000 0.995 12 V HN 0.968 9.245 8.190 0.145 0.000 0.429 13 Q N 4.528 124.363 119.800 0.058 0.000 2.433 13 Q HA 0.649 5.162 4.340 0.011 -0.166 0.279 13 Q C -1.667 174.206 176.000 -0.212 0.000 1.105 13 Q CA -2.112 53.664 55.803 -0.046 0.000 0.815 13 Q CB 3.499 32.239 28.738 0.003 0.000 1.403 13 Q HN 0.126 8.420 8.270 0.039 0.000 0.435 14 D N -0.595 119.569 120.400 -0.393 0.000 2.531 14 D HA 0.296 4.769 4.640 -0.278 0.000 0.244 14 D C -2.088 173.870 176.300 -0.570 0.000 1.090 14 D CA -0.983 52.799 54.000 -0.363 0.000 0.989 14 D CB 3.957 44.625 40.800 -0.220 0.000 1.433 14 D HN 0.059 8.137 8.370 -0.486 0.000 0.492 15 K N 0.420 120.574 120.400 -0.409 0.000 2.652 15 K HA 0.593 4.808 4.320 -0.555 -0.229 0.249 15 K C -1.251 175.151 176.600 -0.329 0.000 0.986 15 K CA -0.603 55.381 56.287 -0.507 0.000 0.867 15 K CB 2.064 34.182 32.500 -0.637 0.000 1.201 15 K HN 0.084 8.169 8.250 -0.275 0.000 0.450 16 L N 4.895 125.954 121.223 -0.274 0.000 2.295 16 L HA 0.349 4.699 4.340 0.016 0.000 0.281 16 L C -1.364 175.474 176.870 -0.054 0.000 1.018 16 L CA -0.973 53.816 54.840 -0.084 0.000 0.841 16 L CB 0.895 42.931 42.059 -0.039 0.000 1.218 16 L HN 0.675 8.741 8.230 -0.273 0.000 0.424 17 F N 3.671 123.654 119.950 0.055 0.000 2.467 17 F HA 0.034 4.709 4.527 0.247 0.000 0.362 17 F C 1.420 177.296 175.800 0.128 0.000 1.090 17 F CA 1.102 59.184 58.000 0.137 0.000 1.202 17 F CB 0.283 39.347 39.000 0.106 0.000 1.113 17 F HN 0.358 8.949 8.300 0.485 0.000 0.541 18 V N -1.379 118.707 119.914 0.286 0.000 2.719 18 V HA -0.041 4.257 4.120 0.296 0.000 0.252 18 V C 0.982 177.260 176.094 0.307 0.000 1.065 18 V CA 0.730 63.199 62.300 0.281 0.000 1.086 18 V CB 0.512 32.452 31.823 0.195 0.000 0.700 18 V HN -0.277 8.068 8.190 0.259 0.000 0.467 19 G N 0.999 109.947 108.800 0.246 0.000 2.371 19 G HA2 -0.401 3.662 3.960 0.172 0.000 0.299 19 G HA3 -0.401 3.695 3.960 0.227 0.000 0.299 19 G C -0.357 174.560 174.900 0.029 0.000 1.014 19 G CA 1.612 46.823 45.100 0.185 0.000 1.097 19 G HN 0.134 8.573 8.290 0.292 0.026 0.512 20 L N -2.719 118.402 121.223 -0.170 0.000 3.366 20 L HA 0.103 3.840 4.340 -1.006 0.000 0.304 20 L C 0.335 176.850 176.870 -0.592 0.000 1.292 20 L CA -0.291 54.189 54.840 -0.601 0.000 1.012 20 L CB 0.172 41.918 42.059 -0.522 0.000 1.414 20 L HN -0.373 7.817 8.230 -0.066 0.000 0.603 21 E N 0.555 120.564 120.200 -0.319 0.000 2.204 21 E HA -0.288 3.961 4.350 -0.169 0.000 0.195 21 E C 0.023 176.505 176.600 -0.197 0.000 0.990 21 E CA 2.360 58.650 56.400 -0.184 0.000 0.821 21 E CB -0.400 29.274 29.700 -0.042 0.000 0.750 21 E HN 0.306 8.557 8.360 -0.182 0.000 0.477 22 H N -7.095 111.911 119.070 -0.106 0.000 2.462 22 H HA -0.055 4.475 4.556 -0.044 0.000 0.292 22 H C -0.315 174.931 175.328 -0.137 0.000 1.049 22 H CA -0.197 55.802 56.048 -0.082 0.000 1.334 22 H CB -0.408 29.331 29.762 -0.038 0.000 1.404 22 H HN -0.359 7.601 8.280 -0.484 0.029 0.544 23 A N 1.428 123.849 122.820 -0.665 0.000 2.565 23 A HA -0.173 3.708 4.320 -0.732 0.000 0.237 23 A C -0.318 177.147 177.584 -0.198 0.000 1.053 23 A CA -0.062 51.539 52.037 -0.726 0.000 0.755 23 A CB 0.742 19.015 19.000 -1.211 0.000 0.980 23 A HN -0.691 6.630 8.150 -1.133 0.149 0.506 24 V N -2.752 117.188 119.914 0.042 0.000 3.209 24 V HA -0.166 4.000 4.120 0.076 0.000 0.305 24 V C 0.460 176.564 176.094 0.016 0.000 1.127 24 V CA -2.819 59.533 62.300 0.086 0.000 1.235 24 V CB -0.867 31.076 31.823 0.199 0.000 0.987 24 V HN -0.067 8.268 8.190 0.241 0.000 0.499 25 P HA 0.037 4.432 4.420 -0.042 0.000 0.226 25 P C -0.164 177.116 177.300 -0.034 0.000 1.153 25 P CA 1.893 64.982 63.100 -0.018 0.000 0.777 25 P CB 0.072 31.770 31.700 -0.004 0.000 0.794 26 T N -7.001 107.549 114.554 -0.006 0.000 2.904 26 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 26 T C 0.504 175.045 174.700 -0.266 0.000 1.059 26 T CA 1.556 63.640 62.100 -0.026 0.000 1.137 26 T CB -0.414 68.572 68.868 0.196 0.000 0.879 26 T HN -0.208 8.012 8.240 0.045 0.047 0.467 27 F N 2.562 122.154 119.950 -0.597 0.000 2.146 27 F HA -0.190 3.661 4.527 -1.126 0.000 0.298 27 F C -0.318 175.259 175.800 -0.372 0.000 1.096 27 F CA 1.600 59.163 58.000 -0.728 0.000 1.275 27 F CB 0.903 39.569 39.000 -0.556 0.000 1.008 27 F HN -0.795 7.403 8.300 -0.171 0.000 0.480 28 N N -2.607 115.915 118.700 -0.296 0.000 2.681 28 N HA -0.389 4.237 4.740 -0.191 0.000 0.259 28 N C 0.050 175.300 175.510 -0.434 0.000 1.066 28 N CA 0.548 53.412 53.050 -0.311 0.000 0.717 28 N CB -1.250 37.058 38.487 -0.298 0.000 0.885 28 N HN -0.629 7.673 8.380 -0.131 0.000 0.547 29 V N -0.530 119.252 119.914 -0.219 0.000 2.380 29 V HA -0.526 3.440 4.120 -0.257 0.000 0.251 29 V C 0.566 176.566 176.094 -0.157 0.000 1.063 29 V CA 3.847 66.075 62.300 -0.119 0.000 1.055 29 V CB 0.166 32.028 31.823 0.066 0.000 0.657 29 V HN 0.360 8.525 8.190 -0.041 0.000 0.455 30 K N -1.239 119.076 120.400 -0.143 0.000 2.063 30 K HA -0.403 3.865 4.320 -0.086 0.000 0.208 30 K C 1.782 178.291 176.600 -0.153 0.000 1.048 30 K CA 3.557 59.772 56.287 -0.120 0.000 0.928 30 K CB -0.800 31.637 32.500 -0.106 0.000 0.713 30 K HN 0.247 8.401 8.250 -0.138 0.014 0.442 31 E N -3.074 117.000 120.200 -0.210 0.000 2.268 31 E HA -0.251 4.212 4.350 -0.185 -0.224 0.195 31 E C 1.492 177.896 176.600 -0.327 0.000 0.995 31 E CA 2.741 58.999 56.400 -0.237 0.000 0.836 31 E CB -0.217 29.336 29.700 -0.244 0.000 0.763 31 E HN -0.446 7.692 8.360 -0.227 0.086 0.491 32 K N -2.120 118.061 120.400 -0.364 0.000 2.021 32 K HA -0.216 3.768 4.320 -0.559 0.000 0.205 32 K C 2.131 178.550 176.600 -0.302 0.000 1.047 32 K CA 1.691 57.729 56.287 -0.414 0.000 0.943 32 K CB -0.197 32.083 32.500 -0.366 0.000 0.725 32 K HN -0.840 7.041 8.250 -0.349 0.159 0.439 33 V N -1.540 118.316 119.914 -0.095 0.000 2.392 33 V HA -0.396 3.820 4.120 0.161 0.000 0.249 33 V C 0.707 176.836 176.094 0.060 0.000 1.059 33 V CA 2.710 65.040 62.300 0.051 0.000 1.051 33 V CB 0.415 32.269 31.823 0.052 0.000 0.658 33 V HN 0.103 8.230 8.190 -0.105 0.000 0.455 34 E N -4.576 115.599 120.200 -0.042 0.000 2.447 34 E HA -0.107 4.286 4.350 0.073 0.000 0.195 34 E C 0.226 176.792 176.600 -0.056 0.000 1.028 34 E CA 0.023 56.420 56.400 -0.004 0.000 0.876 34 E CB 0.564 30.250 29.700 -0.023 0.000 0.885 34 E HN -0.537 7.752 8.360 -0.099 0.011 0.500 35 G N 0.624 109.225 108.800 -0.331 0.000 2.907 35 G HA2 -0.340 3.117 3.960 -0.918 0.000 0.242 35 G HA3 -0.340 3.308 3.960 -0.520 0.000 0.242 35 G C -2.538 172.232 174.900 -0.217 0.000 1.448 35 G CA -0.635 44.130 45.100 -0.559 0.000 0.911 35 G HN -0.766 7.048 8.290 -0.386 0.244 0.553 36 P HA -0.004 4.362 4.420 -0.089 0.000 0.271 36 P C 0.843 178.136 177.300 -0.012 0.000 1.220 36 P CA 0.403 63.460 63.100 -0.071 0.000 0.768 36 P CB 0.173 31.846 31.700 -0.046 0.000 0.848 37 G N 4.500 113.291 108.800 -0.015 0.000 2.321 37 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.287 37 G HA3 -0.361 3.607 3.960 0.012 0.000 0.287 37 G C -0.287 174.629 174.900 0.026 0.000 1.018 37 G CA 0.605 45.708 45.100 0.006 0.000 0.855 37 G HN 0.440 8.710 8.290 -0.033 0.000 0.507 38 C N -5.189 114.127 119.300 0.026 0.000 4.358 38 C HA -0.505 4.172 4.460 0.054 -0.184 0.287 38 C C 0.842 175.893 174.990 0.103 0.000 1.414 38 C CA -0.098 58.955 59.018 0.058 0.000 1.949 38 C CB -3.095 24.677 27.740 0.054 0.000 1.274 38 C HN -0.208 7.997 8.230 -0.000 0.025 0.793 39 S N 1.082 116.855 115.700 0.122 0.000 2.348 39 S HA -0.288 4.258 4.470 0.127 0.000 0.221 39 S C 0.975 175.728 174.600 0.255 0.000 1.033 39 S CA 3.522 61.825 58.200 0.170 0.000 1.010 39 S CB 0.046 63.354 63.200 0.179 0.000 0.891 39 S HN 0.157 8.351 8.310 0.087 0.168 0.442 40 Y N -0.312 120.013 120.300 0.042 0.000 2.030 40 Y HA -0.335 4.254 4.550 0.066 0.000 0.274 40 Y C 2.260 178.217 175.900 0.095 0.000 1.153 40 Y CA 2.917 61.055 58.100 0.062 0.000 1.115 40 Y CB -0.661 37.821 38.460 0.037 0.000 0.969 40 Y HN -0.652 7.914 8.280 0.477 0.000 0.488 41 L N -3.109 118.261 121.223 0.246 0.000 2.079 41 L HA -0.410 4.016 4.340 0.142 0.000 0.210 41 L C 2.400 179.347 176.870 0.128 0.000 1.081 41 L CA 2.944 57.877 54.840 0.155 0.000 0.752 41 L CB -0.610 41.525 42.059 0.125 0.000 0.896 41 L HN -0.659 7.722 8.230 0.252 0.000 0.433 42 Q N -1.746 118.136 119.800 0.136 0.000 2.096 42 Q HA -0.469 3.926 4.340 0.091 0.000 0.204 42 Q C 2.373 178.439 176.000 0.110 0.000 0.982 42 Q CA 3.271 59.141 55.803 0.111 0.000 0.850 42 Q CB -0.298 28.504 28.738 0.107 0.000 0.901 42 Q HN 0.048 8.217 8.270 0.151 0.191 0.422 43 H N 1.236 120.324 119.070 0.031 0.000 2.251 43 H HA -0.321 4.235 4.556 0.001 0.000 0.294 43 H C 2.354 177.682 175.328 0.001 0.000 1.078 43 H CA 3.629 59.676 56.048 -0.001 0.000 1.246 43 H CB -0.132 29.602 29.762 -0.047 0.000 1.358 43 H HN -0.219 8.116 8.280 0.228 0.081 0.488 44 I N -1.641 118.848 120.570 -0.134 0.000 2.454 44 I HA -0.564 3.399 4.170 -0.345 0.000 0.254 44 I C 2.171 178.225 176.117 -0.105 0.000 1.156 44 I CA 3.484 64.675 61.300 -0.182 0.000 1.433 44 I CB -0.563 37.407 38.000 -0.050 0.000 1.082 44 I HN -0.643 7.604 8.210 0.062 0.000 0.432 45 Q N -0.677 119.106 119.800 -0.028 0.000 2.230 45 Q HA -0.220 4.257 4.340 0.025 -0.122 0.202 45 Q C 2.409 178.409 176.000 0.001 0.000 0.963 45 Q CA 3.031 58.843 55.803 0.015 0.000 0.866 45 Q CB 0.333 29.107 28.738 0.060 0.000 0.931 45 Q HN -0.227 7.908 8.270 0.003 0.137 0.452 46 I N -2.184 118.367 120.570 -0.032 0.000 3.035 46 I HA -0.253 3.919 4.170 0.004 0.000 0.271 46 I C 1.705 177.781 176.117 -0.069 0.000 1.190 46 I CA 2.577 63.863 61.300 -0.024 0.000 1.472 46 I CB 0.175 38.179 38.000 0.006 0.000 1.116 46 I HN -0.061 7.969 8.210 -0.052 0.149 0.443 47 E N -0.407 119.692 120.200 -0.167 0.000 2.230 47 E HA -0.104 4.168 4.350 -0.130 0.000 0.192 47 E C 1.285 177.811 176.600 -0.122 0.000 0.987 47 E CA 2.333 58.621 56.400 -0.188 0.000 0.841 47 E CB 0.208 29.684 29.700 -0.373 0.000 0.783 47 E HN 0.211 8.345 8.360 -0.224 0.091 0.481 48 T N -6.479 108.012 114.554 -0.106 0.000 2.969 48 T HA 0.156 4.441 4.350 -0.107 0.000 0.250 48 T C 0.773 175.457 174.700 -0.026 0.000 1.021 48 T CA -0.211 61.830 62.100 -0.097 0.000 1.003 48 T CB 1.623 70.412 68.868 -0.132 0.000 1.040 48 T HN -0.446 7.703 8.240 -0.107 0.027 0.492 49 G N 2.352 111.165 108.800 0.022 0.000 2.143 49 G HA2 -0.399 3.715 3.960 0.070 0.000 0.248 49 G HA3 -0.399 3.631 3.960 0.116 0.000 0.248 49 G C -1.133 173.883 174.900 0.193 0.000 0.991 49 G CA 0.431 45.589 45.100 0.097 0.000 0.689 49 G HN -0.569 7.614 8.290 -0.009 0.102 0.522 50 A N -1.587 121.339 122.820 0.176 0.000 2.294 50 A HA 0.118 4.688 4.320 0.416 0.000 0.330 50 A C -1.408 176.287 177.584 0.184 0.000 1.133 50 A CA -1.159 51.040 52.037 0.271 0.000 0.836 50 A CB 2.450 21.565 19.000 0.191 0.000 1.190 50 A HN -0.736 7.421 8.150 0.079 0.040 0.492 51 K N 0.822 121.356 120.400 0.224 0.000 2.292 51 K HA 0.014 4.459 4.320 0.208 0.000 0.290 51 K C -1.477 175.282 176.600 0.265 0.000 1.083 51 K CA -0.172 56.265 56.287 0.251 0.000 0.918 51 K CB 0.332 33.014 32.500 0.303 0.000 1.089 51 K HN -0.097 8.307 8.250 0.256 0.000 0.473 52 V N 5.879 125.915 119.914 0.203 0.000 2.384 52 V HA 0.559 4.922 4.120 0.017 -0.232 0.287 52 V C -0.659 175.551 176.094 0.194 0.000 1.020 52 V CA -1.113 61.254 62.300 0.112 0.000 0.850 52 V CB 1.182 33.042 31.823 0.062 0.000 0.987 52 V HN -0.085 8.215 8.190 0.184 0.000 0.436 53 F N 4.183 124.203 119.950 0.116 0.000 2.596 53 F HA 0.453 5.007 4.527 0.046 0.000 0.311 53 F C -2.018 173.823 175.800 0.070 0.000 1.116 53 F CA -2.326 55.713 58.000 0.064 0.000 0.957 53 F CB 2.668 41.680 39.000 0.020 0.000 1.250 53 F HN 0.523 8.562 8.300 -0.436 0.000 0.444 54 L N 4.411 125.724 121.223 0.151 0.000 2.410 54 L HA 0.132 4.615 4.340 -0.028 -0.160 0.273 54 L C -0.521 176.384 176.870 0.058 0.000 1.152 54 L CA 0.464 55.324 54.840 0.034 0.000 0.855 54 L CB 0.791 42.849 42.059 -0.002 0.000 1.129 54 L HN 0.315 8.649 8.230 0.173 0.000 0.463 55 R N 4.548 124.964 120.500 -0.140 0.000 2.855 55 R HA 0.444 4.740 4.340 -0.074 0.000 0.266 55 R C -1.612 174.212 176.300 -0.793 0.000 1.034 55 R CA -1.748 54.218 56.100 -0.223 0.000 0.944 55 R CB 4.670 35.029 30.300 0.099 0.000 1.219 55 R HN 0.561 8.683 8.270 -0.247 0.000 0.474 56 G N -1.161 107.335 108.800 -0.506 0.000 2.661 56 G HA2 -0.418 3.440 3.960 -0.170 0.000 0.685 56 G HA3 -0.418 3.154 3.960 -0.881 -0.141 0.685 56 G C -2.122 172.650 174.900 -0.215 0.000 1.298 56 G CA -0.702 44.124 45.100 -0.457 0.000 0.855 56 G HN -0.133 8.026 8.290 -0.220 0.000 0.560 57 K N 1.214 121.557 120.400 -0.095 0.000 2.511 57 K HA -0.377 3.906 4.320 -0.062 0.000 0.280 57 K C 0.608 177.154 176.600 -0.089 0.000 1.008 57 K CA 2.501 58.748 56.287 -0.068 0.000 1.050 57 K CB 0.301 32.776 32.500 -0.042 0.000 0.889 57 K HN 0.079 8.313 8.250 -0.028 0.000 0.484 58 G N 4.449 113.200 108.800 -0.082 0.000 2.299 58 G HA2 -0.368 3.550 3.960 -0.071 0.000 0.237 58 G HA3 -0.368 3.543 3.960 -0.082 0.000 0.237 58 G C 0.905 175.751 174.900 -0.089 0.000 1.027 58 G CA 1.282 46.333 45.100 -0.081 0.000 0.619 58 G HN 0.235 8.877 8.290 -0.072 -0.395 0.513 59 S N 2.738 118.370 115.700 -0.112 0.000 2.399 59 S HA -0.251 4.160 4.470 -0.098 0.000 0.231 59 S C 0.991 175.550 174.600 -0.068 0.000 1.022 59 S CA 2.875 61.012 58.200 -0.104 0.000 0.983 59 S CB 0.683 63.797 63.200 -0.142 0.000 0.803 59 S HN 0.125 8.145 8.310 -0.135 0.208 0.480 60 G N 1.123 109.885 108.800 -0.064 0.000 2.148 60 G HA2 -0.194 3.785 3.960 -0.048 0.000 0.157 60 G HA3 -0.194 3.738 3.960 -0.046 0.000 0.157 60 G C -0.750 174.124 174.900 -0.043 0.000 1.012 60 G CA -0.432 44.638 45.100 -0.049 0.000 0.677 60 G HN -0.411 7.988 8.290 -0.071 -0.151 0.506 61 C N 2.386 121.659 119.300 -0.044 0.000 2.176 61 C HA 0.287 4.723 4.460 -0.040 0.000 0.329 61 C C 0.384 175.358 174.990 -0.027 0.000 1.113 61 C CA -2.445 56.551 59.018 -0.037 0.000 1.562 61 C CB -0.844 26.877 27.740 -0.033 0.000 2.040 61 C HN -0.453 7.745 8.230 -0.053 0.000 0.460 62 I N 5.932 126.487 120.570 -0.026 0.000 2.530 62 I HA -0.266 3.894 4.170 -0.017 0.000 0.257 62 I C -1.218 174.895 176.117 -0.007 0.000 1.179 62 I CA 0.469 61.759 61.300 -0.017 0.000 1.440 62 I CB -0.327 37.662 38.000 -0.019 0.000 1.087 62 I HN 0.506 8.698 8.210 -0.030 0.000 0.440 63 E N -6.580 113.614 120.200 -0.010 0.000 5.642 63 E HA -0.244 4.101 4.350 -0.008 0.000 0.186 63 E C -1.816 174.784 176.600 -0.001 0.000 1.588 63 E CA 0.127 56.527 56.400 -0.000 0.000 1.263 63 E CB -1.632 28.081 29.700 0.022 0.000 1.005 63 E HN -0.223 8.078 8.360 -0.020 0.047 0.322 64 P HA -0.090 4.325 4.420 -0.008 0.000 0.234 64 P C -0.209 177.090 177.300 -0.002 0.000 1.167 64 P CA 1.027 64.121 63.100 -0.010 0.000 0.763 64 P CB -0.092 31.596 31.700 -0.019 0.000 0.835 65 A N -1.283 121.540 122.820 0.004 0.000 1.898 65 A HA -0.085 4.238 4.320 0.005 0.000 0.216 65 A C 1.273 178.867 177.584 0.016 0.000 1.181 65 A CA 1.865 53.908 52.037 0.011 0.000 0.620 65 A CB 0.129 19.140 19.000 0.019 0.000 0.819 65 A HN 0.090 8.166 8.150 0.005 0.076 0.442 66 S N -5.120 110.594 115.700 0.023 0.000 2.741 66 S HA 0.127 4.611 4.470 0.023 0.000 0.245 66 S C 0.848 175.461 174.600 0.022 0.000 1.083 66 S CA 0.217 58.433 58.200 0.028 0.000 0.873 66 S CB 1.568 64.795 63.200 0.045 0.000 0.814 66 S HN -0.428 7.896 8.310 0.024 0.000 0.476 67 G N 1.591 110.402 108.800 0.019 0.000 2.255 67 G HA2 -0.255 3.735 3.960 0.004 0.000 0.196 67 G HA3 -0.255 3.711 3.960 0.010 0.000 0.196 67 G C -1.900 173.007 174.900 0.011 0.000 0.998 67 G CA 0.013 45.120 45.100 0.011 0.000 0.656 67 G HN 0.188 8.490 8.290 0.020 0.000 0.490 68 R N -0.917 119.596 120.500 0.022 0.000 2.740 68 R HA 0.308 4.651 4.340 0.004 0.000 0.282 68 R C -0.804 175.510 176.300 0.023 0.000 0.969 68 R CA -2.143 53.968 56.100 0.018 0.000 0.918 68 R CB 1.601 31.917 30.300 0.028 0.000 1.175 68 R HN -0.615 7.616 8.270 0.033 0.059 0.464 69 E N 1.220 121.421 120.200 0.003 0.000 2.468 69 E HA -0.141 4.448 4.350 0.003 -0.237 0.263 69 E C 0.436 177.059 176.600 0.037 0.000 1.192 69 E CA 0.711 57.112 56.400 0.001 0.000 1.016 69 E CB 0.554 30.237 29.700 -0.028 0.000 0.980 69 E HN 0.165 8.518 8.360 -0.011 0.000 0.467 70 A N -0.513 122.339 122.820 0.053 0.000 2.429 70 A HA -0.106 4.394 4.320 0.169 -0.078 0.242 70 A C -0.708 176.968 177.584 0.152 0.000 1.088 70 A CA 0.592 52.710 52.037 0.134 0.000 0.784 70 A CB 0.893 19.982 19.000 0.149 0.000 1.038 70 A HN 0.359 8.522 8.150 0.022 0.000 0.501 71 F N -0.993 119.013 119.950 0.093 0.000 2.234 71 F HA -0.173 4.393 4.527 0.064 0.000 0.296 71 F C 0.566 176.435 175.800 0.115 0.000 1.089 71 F CA 1.967 60.019 58.000 0.087 0.000 1.343 71 F CB 0.598 39.646 39.000 0.080 0.000 1.040 71 F HN 0.353 8.894 8.300 0.400 0.000 0.498 72 E N -0.941 119.477 120.200 0.363 0.000 2.345 72 E HA 0.170 4.704 4.350 0.308 0.000 0.259 72 E C -1.800 174.967 176.600 0.279 0.000 1.117 72 E CA -1.952 54.667 56.400 0.365 0.000 0.913 72 E CB 0.672 30.705 29.700 0.555 0.000 1.057 72 E HN -0.347 8.252 8.360 0.399 0.000 0.432 73 P HA -0.040 4.425 4.420 0.076 0.000 0.273 73 P C 0.190 177.558 177.300 0.114 0.000 1.250 73 P CA -0.224 62.985 63.100 0.181 0.000 0.793 73 P CB 0.710 32.535 31.700 0.208 0.000 1.011 74 M N -1.801 117.771 119.600 -0.046 0.000 2.252 74 M HA 0.130 4.521 4.480 -0.467 -0.192 0.321 74 M C -1.092 175.116 176.300 -0.154 0.000 1.070 74 M CA 1.296 56.458 55.300 -0.231 0.000 1.143 74 M CB 0.060 32.575 32.600 -0.142 0.000 1.498 74 M HN -0.295 7.980 8.290 -0.025 0.000 0.445 75 Y N -4.763 115.469 120.300 -0.114 0.000 2.677 75 Y HA 0.476 4.982 4.550 -0.150 -0.046 0.334 75 Y C -2.621 173.161 175.900 -0.197 0.000 1.196 75 Y CA -2.157 55.796 58.100 -0.244 0.000 1.059 75 Y CB 1.611 39.636 38.460 -0.726 0.000 1.315 75 Y HN 0.521 8.396 8.280 -0.675 0.000 0.455 76 I N -0.596 120.016 120.570 0.069 0.000 2.441 76 I HA -0.009 4.152 4.170 -0.014 0.000 0.287 76 I C -1.664 174.421 176.117 -0.053 0.000 1.049 76 I CA -0.086 61.212 61.300 -0.003 0.000 1.381 76 I CB 1.044 39.029 38.000 -0.025 0.000 1.409 76 I HN 0.624 8.747 8.210 0.029 0.104 0.523 77 Y N 8.977 129.078 120.300 -0.333 0.000 2.326 77 Y HA 0.491 5.040 4.550 -0.322 -0.192 0.331 77 Y C -1.906 173.655 175.900 -0.566 0.000 0.962 77 Y CA -2.074 55.707 58.100 -0.531 0.000 1.167 77 Y CB 2.366 40.278 38.460 -0.913 0.000 1.148 77 Y HN -0.191 7.971 8.280 -0.197 0.000 0.463 78 I N 7.918 128.344 120.570 -0.240 0.000 2.437 78 I HA 0.556 4.937 4.170 0.015 -0.202 0.298 78 I C -0.770 175.416 176.117 0.115 0.000 0.984 78 I CA -1.240 60.036 61.300 -0.041 0.000 1.214 78 I CB 2.854 40.812 38.000 -0.070 0.000 1.365 78 I HN -0.328 7.615 8.210 -0.445 0.000 0.469 79 S N 5.017 120.872 115.700 0.259 0.000 2.774 79 S HA 0.465 5.131 4.470 0.328 0.000 0.297 79 S C -1.477 173.313 174.600 0.317 0.000 1.143 79 S CA -0.907 57.502 58.200 0.348 0.000 1.090 79 S CB 1.217 64.695 63.200 0.463 0.000 1.019 79 S HN 0.477 8.830 8.310 0.238 0.100 0.482 80 H N 5.887 125.039 119.070 0.136 0.000 2.679 80 H HA 0.532 5.118 4.556 0.050 0.000 0.360 80 H C -1.894 173.376 175.328 -0.097 0.000 1.105 80 H CA -1.821 54.248 56.048 0.034 0.000 1.196 80 H CB 4.527 34.285 29.762 -0.008 0.000 1.636 80 H HN 0.763 9.210 8.280 0.277 0.000 0.531 81 P HA -0.007 3.317 4.420 -1.827 0.000 0.234 81 P C -0.636 176.362 177.300 -0.504 0.000 1.167 81 P CA 0.854 63.303 63.100 -1.084 0.000 0.763 81 P CB 0.311 31.341 31.700 -1.117 0.000 0.835 82 K N -2.963 117.330 120.400 -0.179 0.000 2.477 82 K HA 0.511 4.808 4.320 -0.038 0.000 0.255 82 K C -1.800 174.910 176.600 0.184 0.000 0.952 82 K CA -3.235 53.077 56.287 0.043 0.000 0.826 82 K CB 1.623 34.160 32.500 0.061 0.000 1.331 82 K HN -0.829 7.251 8.250 -0.165 0.071 0.437 83 P HA -0.144 4.295 4.420 0.031 0.000 0.219 83 P C 1.020 178.317 177.300 -0.005 0.000 1.150 83 P CA 2.292 65.412 63.100 0.032 0.000 0.814 83 P CB 0.380 32.089 31.700 0.015 0.000 0.787 84 E N 0.531 120.734 120.200 0.004 0.000 2.021 84 E HA -0.356 3.969 4.350 -0.041 0.000 0.200 84 E C 2.304 178.815 176.600 -0.148 0.000 1.015 84 E CA 3.439 59.813 56.400 -0.042 0.000 0.824 84 E CB -0.484 29.212 29.700 -0.007 0.000 0.762 84 E HN 0.165 8.524 8.360 0.038 0.024 0.454 85 G N -1.641 106.964 108.800 -0.325 0.000 2.402 85 G HA2 -0.210 3.483 3.960 -0.445 0.000 0.216 85 G HA3 -0.210 2.739 3.960 -1.685 0.000 0.216 85 G C 1.322 175.886 174.900 -0.561 0.000 1.162 85 G CA 1.416 46.065 45.100 -0.752 0.000 0.777 85 G HN -0.027 8.166 8.290 -0.162 0.000 0.539 86 L N 1.962 122.957 121.223 -0.379 0.000 2.043 86 L HA -0.338 3.931 4.340 -0.119 0.000 0.212 86 L C 1.890 178.687 176.870 -0.122 0.000 1.075 86 L CA 2.706 57.463 54.840 -0.137 0.000 0.752 86 L CB -0.971 41.085 42.059 -0.005 0.000 0.891 86 L HN -0.569 7.486 8.230 -0.292 0.000 0.432 87 A N -4.243 118.510 122.820 -0.112 0.000 2.066 87 A HA -0.223 4.054 4.320 -0.072 0.000 0.218 87 A C 1.333 178.861 177.584 -0.094 0.000 1.157 87 A CA 2.309 54.295 52.037 -0.085 0.000 0.670 87 A CB -0.556 18.407 19.000 -0.063 0.000 0.804 87 A HN 0.218 8.290 8.150 -0.115 0.009 0.453 88 A N -0.836 121.907 122.820 -0.129 0.000 1.843 88 A HA -0.149 4.117 4.320 -0.089 0.000 0.213 88 A C 1.757 179.274 177.584 -0.112 0.000 1.202 88 A CA 2.447 54.413 52.037 -0.118 0.000 0.607 88 A CB -0.455 18.461 19.000 -0.140 0.000 0.847 88 A HN -0.388 7.495 8.150 -0.169 0.166 0.445 89 A N -1.224 121.513 122.820 -0.137 0.000 1.948 89 A HA -0.429 3.831 4.320 -0.100 0.000 0.220 89 A C 1.592 179.129 177.584 -0.079 0.000 1.177 89 A CA 3.309 55.283 52.037 -0.105 0.000 0.636 89 A CB -0.906 18.035 19.000 -0.100 0.000 0.815 89 A HN 0.482 8.520 8.150 -0.187 0.000 0.449 90 K N -3.067 117.282 120.400 -0.083 0.000 2.097 90 K HA -0.304 3.973 4.320 -0.072 0.000 0.206 90 K C 2.221 178.789 176.600 -0.053 0.000 1.049 90 K CA 3.184 59.428 56.287 -0.071 0.000 0.933 90 K CB -0.189 32.266 32.500 -0.076 0.000 0.717 90 K HN -0.535 7.644 8.250 -0.097 0.013 0.442 91 K N -0.625 119.742 120.400 -0.054 0.000 2.025 91 K HA -0.264 4.035 4.320 -0.035 0.000 0.207 91 K C 2.483 179.063 176.600 -0.032 0.000 1.049 91 K CA 3.019 59.281 56.287 -0.041 0.000 0.933 91 K CB -0.081 32.394 32.500 -0.043 0.000 0.714 91 K HN -0.505 7.583 8.250 -0.065 0.122 0.438 92 L N -1.204 119.995 121.223 -0.039 0.000 2.046 92 L HA -0.347 3.983 4.340 -0.016 0.000 0.208 92 L C 2.102 178.968 176.870 -0.007 0.000 1.077 92 L CA 2.938 57.762 54.840 -0.026 0.000 0.747 92 L CB -0.282 41.746 42.059 -0.051 0.000 0.896 92 L HN -0.212 7.985 8.230 -0.054 0.000 0.432 93 C N -2.697 116.596 119.300 -0.013 0.000 2.422 93 C HA -0.486 3.990 4.460 0.026 0.000 0.279 93 C C 1.816 176.812 174.990 0.010 0.000 1.305 93 C CA 5.065 64.086 59.018 0.006 0.000 1.757 93 C CB -1.403 26.331 27.740 -0.011 0.000 1.962 93 C HN 0.063 8.275 8.230 -0.029 0.000 0.499 94 E N -0.315 119.880 120.200 -0.007 0.000 2.072 94 E HA -0.298 4.042 4.350 -0.017 0.000 0.191 94 E C 2.392 178.985 176.600 -0.012 0.000 0.985 94 E CA 3.620 60.011 56.400 -0.014 0.000 0.801 94 E CB -0.447 29.240 29.700 -0.021 0.000 0.750 94 E HN -0.481 7.749 8.360 -0.016 0.121 0.452 95 N N -0.376 118.323 118.700 -0.001 0.000 2.270 95 N HA -0.213 4.527 4.740 0.001 0.000 0.181 95 N C 2.469 177.994 175.510 0.025 0.000 1.016 95 N CA 2.565 55.619 53.050 0.007 0.000 0.870 95 N CB -0.044 38.447 38.487 0.007 0.000 0.979 95 N HN -0.551 7.745 8.380 -0.003 0.081 0.431 96 L N 1.491 122.737 121.223 0.038 0.000 2.072 96 L HA -0.185 4.187 4.340 0.053 0.000 0.205 96 L C 1.436 178.375 176.870 0.115 0.000 1.079 96 L CA 2.764 57.646 54.840 0.070 0.000 0.752 96 L CB 0.074 42.182 42.059 0.082 0.000 0.906 96 L HN -0.112 8.119 8.230 0.031 0.017 0.436 97 L N -2.186 119.091 121.223 0.090 0.000 2.046 97 L HA -0.510 3.962 4.340 0.220 0.000 0.208 97 L C 2.259 179.183 176.870 0.090 0.000 1.077 97 L CA 3.024 57.934 54.840 0.116 0.000 0.747 97 L CB -0.387 41.679 42.059 0.012 0.000 0.896 97 L HN -0.333 7.930 8.230 0.056 0.000 0.432 98 Q N -3.639 116.163 119.800 0.004 0.000 2.181 98 Q HA -0.355 3.954 4.340 -0.053 0.000 0.205 98 Q C 2.595 178.673 176.000 0.130 0.000 0.980 98 Q CA 3.140 58.954 55.803 0.019 0.000 0.862 98 Q CB -0.425 28.316 28.738 0.004 0.000 0.905 98 Q HN -0.384 7.874 8.270 -0.005 0.009 0.429 99 T N 2.397 117.035 114.554 0.141 0.000 2.668 99 T HA -0.344 4.089 4.350 0.138 0.000 0.262 99 T C 1.589 176.434 174.700 0.243 0.000 1.045 99 T CA 4.215 66.414 62.100 0.165 0.000 1.152 99 T CB 0.007 68.959 68.868 0.139 0.000 0.864 99 T HN -0.701 7.481 8.240 0.117 0.127 0.419 100 V N 1.123 121.216 119.914 0.298 0.000 2.469 100 V HA -0.532 3.809 4.120 0.367 0.000 0.251 100 V C 0.840 177.174 176.094 0.400 0.000 1.064 100 V CA 2.829 65.351 62.300 0.371 0.000 1.066 100 V CB -0.047 31.983 31.823 0.345 0.000 0.667 100 V HN -0.688 7.669 8.190 0.279 0.000 0.461 101 H N -1.770 117.418 119.070 0.195 0.000 2.421 101 H HA -0.273 4.363 4.556 0.134 0.000 0.298 101 H C 1.691 177.101 175.328 0.137 0.000 1.087 101 H CA 3.618 59.755 56.048 0.149 0.000 1.330 101 H CB 0.033 29.867 29.762 0.120 0.000 1.388 101 H HN 0.177 8.721 8.280 0.477 0.021 0.526 102 A N -2.185 120.785 122.820 0.250 0.000 2.014 102 A HA -0.188 4.216 4.320 0.139 0.000 0.218 102 A C 1.782 179.458 177.584 0.153 0.000 1.163 102 A CA 2.890 55.027 52.037 0.166 0.000 0.652 102 A CB -0.601 18.484 19.000 0.142 0.000 0.808 102 A HN -0.305 7.867 8.150 0.272 0.141 0.449 103 E N -1.248 119.090 120.200 0.230 0.000 2.047 103 E HA -0.283 4.218 4.350 0.251 0.000 0.191 103 E C 1.980 178.702 176.600 0.202 0.000 0.987 103 E CA 2.289 58.874 56.400 0.308 0.000 0.799 103 E CB -0.739 29.276 29.700 0.525 0.000 0.752 103 E HN -0.717 7.669 8.360 0.278 0.141 0.449 104 Y N 1.068 121.171 120.300 -0.328 0.000 2.128 104 Y HA -0.414 3.497 4.550 -1.066 0.000 0.284 104 Y C 1.713 177.481 175.900 -0.220 0.000 1.154 104 Y CA 2.687 60.319 58.100 -0.779 0.000 1.149 104 Y CB -0.247 37.541 38.460 -1.119 0.000 0.976 104 Y HN -0.567 7.694 8.280 -0.032 0.000 0.505 105 S N -3.102 112.435 115.700 -0.272 0.000 2.419 105 S HA -0.372 3.824 4.470 -0.456 0.000 0.235 105 S C 2.054 176.549 174.600 -0.174 0.000 1.019 105 S CA 3.336 61.377 58.200 -0.265 0.000 0.982 105 S CB -0.302 62.854 63.200 -0.073 0.000 0.789 105 S HN -0.468 7.800 8.310 -0.071 0.000 0.490 106 R N -0.340 120.123 120.500 -0.062 0.000 2.189 106 R HA -0.117 4.200 4.340 -0.038 0.000 0.203 106 R C 2.026 178.333 176.300 0.013 0.000 1.012 106 R CA 2.126 58.222 56.100 -0.007 0.000 1.015 106 R CB 0.261 30.595 30.300 0.056 0.000 0.938 106 R HN -0.599 7.501 8.270 -0.020 0.158 0.472 107 F N 1.115 121.011 119.950 -0.090 0.000 2.293 107 F HA -0.157 4.388 4.527 0.029 0.000 0.297 107 F C 1.256 176.997 175.800 -0.099 0.000 1.089 107 F CA 2.432 60.421 58.000 -0.018 0.000 1.377 107 F CB 0.994 40.078 39.000 0.142 0.000 1.051 107 F HN -0.094 8.161 8.300 0.127 0.121 0.511 108 V N -1.154 118.728 119.914 -0.053 0.000 2.992 108 V HA -0.353 3.785 4.120 0.031 0.000 0.250 108 V C 0.421 176.429 176.094 -0.143 0.000 1.090 108 V CA 2.197 64.416 62.300 -0.135 0.000 1.101 108 V CB 0.257 31.806 31.823 -0.456 0.000 0.743 108 V HN 0.679 8.736 8.190 -0.221 0.000 0.468 109 N N -0.949 117.658 118.700 -0.156 0.000 2.272 109 N HA -0.333 4.341 4.740 -0.109 0.000 0.185 109 N C 1.301 176.757 175.510 -0.091 0.000 1.014 109 N CA 3.034 56.017 53.050 -0.112 0.000 0.870 109 N CB -0.110 38.321 38.487 -0.092 0.000 0.975 109 N HN -0.545 7.730 8.380 -0.175 0.000 0.433 110 Q N -3.306 116.428 119.800 -0.111 0.000 2.204 110 Q HA -0.091 4.198 4.340 -0.085 0.000 0.198 110 Q C 1.070 177.015 176.000 -0.092 0.000 0.946 110 Q CA 1.582 57.319 55.803 -0.109 0.000 0.859 110 Q CB 0.016 28.661 28.738 -0.155 0.000 0.946 110 Q HN -0.494 7.661 8.270 -0.132 0.035 0.474 111 I N -0.402 120.113 120.570 -0.090 0.000 2.058 111 I HA -0.393 3.748 4.170 -0.049 0.000 0.235 111 I C 0.853 176.954 176.117 -0.026 0.000 1.053 111 I CA 2.570 63.845 61.300 -0.042 0.000 1.313 111 I CB 0.250 38.259 38.000 0.015 0.000 1.039 111 I HN -0.691 7.372 8.210 -0.110 0.081 0.396 112 N N -0.550 118.135 118.700 -0.025 0.000 2.521 112 N HA 0.006 4.739 4.740 -0.012 0.000 0.236 112 N C -0.895 174.597 175.510 -0.031 0.000 1.067 112 N CA -0.032 53.006 53.050 -0.020 0.000 0.939 112 N CB 0.150 38.629 38.487 -0.013 0.000 1.201 112 N HN -0.568 7.793 8.380 -0.031 0.000 0.511 113 T N 6.158 120.696 114.554 -0.027 0.000 2.910 113 T HA 0.051 4.381 4.350 -0.034 0.000 0.293 113 T C -0.198 174.489 174.700 -0.022 0.000 1.015 113 T CA 0.507 62.590 62.100 -0.028 0.000 1.094 113 T CB 0.807 69.659 68.868 -0.026 0.000 0.968 113 T HN -0.246 7.981 8.240 -0.022 0.000 0.521 114 A N 4.712 127.518 122.820 -0.023 0.000 2.294 114 A HA 0.201 4.511 4.320 -0.017 0.000 0.316 114 A C -0.984 176.591 177.584 -0.015 0.000 1.359 114 A CA -0.591 51.435 52.037 -0.018 0.000 0.956 114 A CB 0.320 19.308 19.000 -0.020 0.000 1.155 114 A HN 0.230 8.365 8.150 -0.026 0.000 0.544 115 V N 5.676 125.582 119.914 -0.013 0.000 2.320 115 V HA 0.148 4.261 4.120 -0.011 0.000 0.265 115 V C -1.215 174.874 176.094 -0.009 0.000 1.048 115 V CA -1.358 60.935 62.300 -0.011 0.000 0.865 115 V CB 0.375 32.193 31.823 -0.009 0.000 1.043 115 V HN 0.357 8.540 8.190 -0.012 0.000 0.474 116 P HA 0.244 4.659 4.420 -0.008 0.000 0.288 116 P C -1.699 175.597 177.300 -0.006 0.000 1.291 116 P CA -0.350 62.745 63.100 -0.008 0.000 0.766 116 P CB 0.910 32.606 31.700 -0.008 0.000 1.242 117 L N -4.345 116.875 121.223 -0.006 0.000 2.323 117 L HA 0.664 5.001 4.340 -0.005 0.000 0.265 117 L C -2.188 174.680 176.870 -0.004 0.000 1.012 117 L CA -2.297 52.540 54.840 -0.005 0.000 0.820 117 L CB 0.418 42.475 42.059 -0.004 0.000 1.334 117 L HN 0.184 8.411 8.230 -0.006 0.000 0.427 118 P HA 0.494 4.912 4.420 -0.004 0.000 0.272 118 P C 0.055 177.353 177.300 -0.003 0.000 1.223 118 P CA 0.532 63.629 63.100 -0.004 0.000 0.784 118 P CB 0.745 32.443 31.700 -0.003 0.000 0.923 119 G N 0.000 108.798 108.800 -0.003 0.000 5.446 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 119 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 119 G HN 0.000 8.288 8.290 -0.003 0.000 0.925