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 1x6c_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGWYH GHMSGGQAET LLQAKGEPWT FLVRESLSQP GDFVLSVLSD DATA SEQUENCE QPKAGPGSPL RVTHIKVMCE GGRYTVGGLE TFDSLTDLVE HFKKTGIEEA DATA SEQUENCE SGAFVYLRQP YYSGPSSG 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 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.909 174.900 0.014 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N -0.053 115.656 115.700 0.014 0.000 2.369 2 S HA -0.120 4.360 4.470 0.016 0.000 0.225 2 S C 0.297 174.914 174.600 0.028 0.000 1.043 2 S CA 1.824 60.035 58.200 0.019 0.000 1.074 2 S CB 0.407 63.617 63.200 0.017 0.000 0.962 2 S HN 0.041 8.358 8.310 0.011 0.000 0.433 3 S N -0.968 114.751 115.700 0.032 0.000 2.689 3 S HA 0.148 4.653 4.470 0.059 0.000 0.306 3 S C -0.600 174.027 174.600 0.045 0.000 1.104 3 S CA -0.709 57.520 58.200 0.049 0.000 0.973 3 S CB 2.213 65.445 63.200 0.053 0.000 1.121 3 S HN -0.649 7.676 8.310 0.026 0.000 0.523 4 G N -0.591 108.248 108.800 0.066 0.000 2.531 4 G HA2 0.143 4.107 3.960 0.006 0.000 0.253 4 G HA3 0.143 4.125 3.960 0.037 0.000 0.253 4 G C -0.812 174.084 174.900 -0.007 0.000 1.439 4 G CA -0.719 44.396 45.100 0.026 0.000 1.056 4 G HN 0.205 8.555 8.290 0.101 0.000 0.555 5 S N -0.300 115.358 115.700 -0.070 0.000 2.397 5 S HA 0.020 4.474 4.470 -0.026 0.000 0.190 5 S C -1.408 173.074 174.600 -0.196 0.000 1.100 5 S CA 0.376 58.526 58.200 -0.084 0.000 1.150 5 S CB 0.814 63.968 63.200 -0.078 0.000 1.302 5 S HN -0.128 8.107 8.310 -0.126 0.000 0.417 6 S N 3.013 118.605 115.700 -0.180 0.000 3.349 6 S HA -0.173 4.129 4.470 -0.280 0.000 0.437 6 S C -1.055 173.010 174.600 -0.892 0.000 0.771 6 S CA 0.196 58.105 58.200 -0.486 0.000 1.354 6 S CB 0.314 63.282 63.200 -0.387 0.000 1.126 6 S HN 0.099 8.390 8.310 -0.031 0.000 0.687 7 G N 1.750 110.021 108.800 -0.881 0.000 4.956 7 G HA2 0.178 3.674 3.960 -0.774 0.000 0.290 7 G HA3 0.178 3.706 3.960 -0.721 0.000 0.290 7 G C -1.135 173.306 174.900 -0.764 0.000 1.352 7 G CA -0.283 44.329 45.100 -0.814 0.000 0.983 7 G HN 0.040 7.941 8.290 -0.649 0.000 0.581 8 W N -2.859 118.247 121.300 -0.323 0.000 2.792 8 W HA 0.263 4.603 4.660 -0.533 0.000 0.262 8 W C -1.293 174.983 176.519 -0.405 0.000 1.212 8 W CA -1.478 55.621 57.345 -0.411 0.000 1.433 8 W CB 0.454 29.671 29.460 -0.404 0.000 1.004 8 W HN -0.497 6.667 8.180 -1.693 0.000 0.608 9 Y N 0.443 120.698 120.300 -0.075 0.000 2.834 9 Y HA -0.418 4.463 4.550 0.274 -0.167 0.355 9 Y C 0.314 176.090 175.900 -0.206 0.000 1.287 9 Y CA 1.069 59.169 58.100 -0.001 0.000 1.647 9 Y CB -1.148 37.215 38.460 -0.162 0.000 1.221 9 Y HN -0.666 7.426 8.280 -0.314 0.000 0.519 10 H N 7.616 126.544 119.070 -0.236 0.000 2.538 10 H HA 0.017 4.476 4.556 -0.161 0.000 0.286 10 H C 0.269 175.357 175.328 -0.399 0.000 1.035 10 H CA 0.908 56.826 56.048 -0.216 0.000 1.169 10 H CB 0.421 30.153 29.762 -0.050 0.000 1.417 10 H HN 0.358 8.624 8.280 -0.024 0.000 0.567 11 G N 0.046 108.328 108.800 -0.864 0.000 4.163 11 G HA2 -0.416 2.871 3.960 -1.122 0.000 0.300 11 G HA3 -0.416 3.175 3.960 -0.615 0.000 0.300 11 G C -1.576 172.992 174.900 -0.554 0.000 1.488 11 G CA 0.625 45.197 45.100 -0.880 0.000 1.052 11 G HN 0.349 7.608 8.290 -1.559 0.096 0.687 12 H N 0.440 119.428 119.070 -0.137 0.000 2.607 12 H HA 0.259 4.880 4.556 -0.032 -0.084 0.248 12 H C -1.881 173.437 175.328 -0.016 0.000 1.355 12 H CA -2.895 53.128 56.048 -0.042 0.000 1.524 12 H CB -0.232 29.532 29.762 0.002 0.000 1.563 12 H HN -0.270 7.822 8.280 -0.313 0.000 0.509 13 M N 2.100 121.780 119.600 0.134 0.000 2.359 13 M HA 0.123 4.666 4.480 0.105 0.000 0.322 13 M C -0.918 175.416 176.300 0.058 0.000 1.166 13 M CA -0.471 54.884 55.300 0.091 0.000 1.067 13 M CB 2.296 34.931 32.600 0.058 0.000 1.523 13 M HN -0.102 8.243 8.290 0.092 0.000 0.467 14 S N 0.821 116.538 115.700 0.029 0.000 2.480 14 S HA 0.242 4.711 4.470 -0.002 0.000 0.286 14 S C 1.243 175.844 174.600 0.000 0.000 1.180 14 S CA -0.298 57.903 58.200 0.002 0.000 1.075 14 S CB 1.634 64.826 63.200 -0.013 0.000 0.996 14 S HN 0.224 8.549 8.310 0.026 0.000 0.487 15 G N 6.577 115.359 108.800 -0.031 0.000 2.681 15 G HA2 -0.444 3.528 3.960 0.020 0.000 0.220 15 G HA3 -0.444 3.376 3.960 -0.233 0.000 0.220 15 G C 0.970 175.866 174.900 -0.006 0.000 1.210 15 G CA 2.654 47.709 45.100 -0.075 0.000 0.783 15 G HN 0.722 8.984 8.290 -0.047 0.000 0.609 16 G N 0.001 108.771 108.800 -0.051 0.000 2.505 16 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.220 16 G HA3 -0.327 3.616 3.960 -0.029 0.000 0.220 16 G C 1.666 176.569 174.900 0.006 0.000 1.145 16 G CA 1.810 46.900 45.100 -0.016 0.000 0.761 16 G HN 0.349 8.591 8.290 -0.079 0.000 0.571 17 Q N 1.972 121.772 119.800 -0.001 0.000 1.967 17 Q HA -0.352 3.984 4.340 -0.007 0.000 0.202 17 Q C 2.378 178.365 176.000 -0.022 0.000 0.985 17 Q CA 2.802 58.602 55.803 -0.005 0.000 0.839 17 Q CB -0.245 28.493 28.738 -0.000 0.000 0.906 17 Q HN -0.617 7.556 8.270 -0.007 0.094 0.423 18 A N -0.246 122.564 122.820 -0.017 0.000 1.909 18 A HA -0.502 3.718 4.320 -0.167 0.000 0.221 18 A C 1.979 179.488 177.584 -0.125 0.000 1.223 18 A CA 3.354 55.340 52.037 -0.085 0.000 0.658 18 A CB -1.295 17.702 19.000 -0.005 0.000 0.831 18 A HN 0.305 8.461 8.150 0.010 0.000 0.462 19 E N -2.405 117.787 120.200 -0.014 0.000 2.086 19 E HA -0.424 3.860 4.350 -0.111 0.000 0.200 19 E C 2.882 179.431 176.600 -0.085 0.000 1.012 19 E CA 3.733 60.108 56.400 -0.043 0.000 0.812 19 E CB -0.336 29.398 29.700 0.057 0.000 0.743 19 E HN -0.120 8.309 8.360 0.097 -0.011 0.453 20 T N 2.263 116.782 114.554 -0.057 0.000 2.777 20 T HA -0.276 4.045 4.350 -0.049 0.000 0.266 20 T C 1.942 176.597 174.700 -0.074 0.000 1.040 20 T CA 4.679 66.748 62.100 -0.052 0.000 1.141 20 T CB -0.041 68.813 68.868 -0.024 0.000 0.868 20 T HN -0.115 8.018 8.240 -0.033 0.087 0.444 21 L N 1.846 123.008 121.223 -0.102 0.000 1.970 21 L HA -0.376 3.984 4.340 0.034 0.000 0.212 21 L C 2.122 178.796 176.870 -0.327 0.000 1.071 21 L CA 4.346 59.120 54.840 -0.109 0.000 0.751 21 L CB -0.441 41.577 42.059 -0.068 0.000 0.889 21 L HN 0.543 8.525 8.230 -0.095 0.191 0.432 22 L N -3.117 117.779 121.223 -0.545 0.000 2.042 22 L HA -0.542 3.301 4.340 -0.828 0.000 0.210 22 L C 2.406 179.132 176.870 -0.241 0.000 1.076 22 L CA 3.386 57.904 54.840 -0.537 0.000 0.749 22 L CB -0.711 41.089 42.059 -0.432 0.000 0.893 22 L HN 0.822 8.641 8.230 -0.473 0.127 0.432 23 Q N -1.475 118.224 119.800 -0.169 0.000 2.084 23 Q HA -0.331 3.946 4.340 -0.106 0.000 0.202 23 Q C 2.330 178.296 176.000 -0.057 0.000 0.978 23 Q CA 2.666 58.409 55.803 -0.100 0.000 0.844 23 Q CB -0.044 28.647 28.738 -0.079 0.000 0.898 23 Q HN -0.177 7.817 8.270 -0.174 0.172 0.426 24 A N -1.141 121.656 122.820 -0.037 0.000 1.948 24 A HA -0.194 4.127 4.320 0.002 0.000 0.220 24 A C 0.795 178.399 177.584 0.034 0.000 1.177 24 A CA 2.462 54.505 52.037 0.010 0.000 0.636 24 A CB -0.115 18.910 19.000 0.042 0.000 0.815 24 A HN 0.500 8.411 8.150 -0.056 0.205 0.449 25 K N -2.127 118.306 120.400 0.054 0.000 2.021 25 K HA -0.153 4.224 4.320 0.095 0.000 0.205 25 K C 1.767 178.383 176.600 0.025 0.000 1.047 25 K CA 1.117 57.457 56.287 0.089 0.000 0.943 25 K CB 0.644 33.272 32.500 0.213 0.000 0.725 25 K HN -0.570 7.594 8.250 0.022 0.099 0.439 26 G N -2.074 106.715 108.800 -0.018 0.000 2.225 26 G HA2 -0.439 3.479 3.960 -0.070 0.000 0.254 26 G HA3 -0.439 3.500 3.960 -0.034 0.000 0.254 26 G C -0.695 174.175 174.900 -0.050 0.000 0.988 26 G CA 0.077 45.150 45.100 -0.045 0.000 0.625 26 G HN 0.159 8.311 8.290 -0.045 0.111 0.527 27 E N 1.533 121.729 120.200 -0.008 0.000 2.614 27 E HA -0.022 4.332 4.350 0.008 0.000 0.245 27 E C -1.440 175.139 176.600 -0.036 0.000 1.039 27 E CA -1.625 54.783 56.400 0.012 0.000 0.948 27 E CB -0.045 29.704 29.700 0.081 0.000 0.937 27 E HN 0.089 8.372 8.360 0.024 0.091 0.498 28 P HA -0.199 3.993 4.420 -0.381 0.000 0.276 28 P C -1.119 176.114 177.300 -0.110 0.000 1.235 28 P CA -0.143 62.769 63.100 -0.312 0.000 0.772 28 P CB 0.228 31.665 31.700 -0.439 0.000 0.871 29 W N -1.805 119.553 121.300 0.097 0.000 4.533 29 W HA -0.389 4.476 4.660 0.138 -0.122 0.397 29 W C -1.645 174.980 176.519 0.176 0.000 1.545 29 W CA -0.292 57.139 57.345 0.143 0.000 0.829 29 W CB -2.922 26.638 29.460 0.166 0.000 2.729 29 W HN 0.776 8.618 8.180 -0.360 0.121 1.275 30 T N 0.511 115.243 114.554 0.297 0.000 2.815 30 T HA 1.075 5.941 4.350 0.384 -0.285 0.289 30 T C -0.509 174.346 174.700 0.259 0.000 1.000 30 T CA -0.600 61.667 62.100 0.278 0.000 0.958 30 T CB 2.048 71.015 68.868 0.166 0.000 0.944 30 T HN -0.688 7.719 8.240 0.173 -0.063 0.442 31 F N 6.120 126.161 119.950 0.153 0.000 2.509 31 F HA 1.078 5.855 4.527 0.034 -0.230 0.334 31 F C -2.809 173.101 175.800 0.183 0.000 1.060 31 F CA -3.051 55.003 58.000 0.090 0.000 0.997 31 F CB 3.443 42.460 39.000 0.027 0.000 1.271 31 F HN -0.116 8.576 8.300 0.652 0.000 0.488 32 L N -6.485 114.729 121.223 -0.016 0.000 2.643 32 L HA 0.443 4.685 4.340 -0.163 0.000 0.256 32 L C -2.665 174.320 176.870 0.192 0.000 0.931 32 L CA -0.074 54.799 54.840 0.055 0.000 0.895 32 L CB 3.467 45.714 42.059 0.312 0.000 1.430 32 L HN -0.303 8.043 8.230 0.193 0.000 0.419 33 V N 1.402 121.486 119.914 0.284 0.000 2.439 33 V HA 0.376 4.724 4.120 0.161 -0.131 0.282 33 V C -0.798 175.441 176.094 0.242 0.000 1.039 33 V CA -0.685 61.768 62.300 0.255 0.000 0.913 33 V CB 0.565 32.585 31.823 0.329 0.000 0.983 33 V HN 0.504 8.932 8.190 0.397 0.000 0.460 34 R N 2.848 123.466 120.500 0.197 0.000 2.548 34 R HA 0.484 4.847 4.340 0.039 0.000 0.280 34 R C -1.578 174.862 176.300 0.232 0.000 1.061 34 R CA -1.969 54.218 56.100 0.146 0.000 0.915 34 R CB 2.806 33.182 30.300 0.127 0.000 1.210 34 R HN 0.315 8.709 8.270 0.205 0.000 0.442 35 E N 3.940 124.280 120.200 0.232 0.000 2.376 35 E HA -0.116 4.499 4.350 0.442 0.000 0.266 35 E C -0.804 175.853 176.600 0.094 0.000 1.009 35 E CA 0.760 57.314 56.400 0.257 0.000 0.902 35 E CB 0.874 30.722 29.700 0.247 0.000 0.972 35 E HN -0.154 8.277 8.360 0.118 0.000 0.439 36 S N 3.862 119.557 115.700 -0.007 0.000 2.429 36 S HA -0.104 4.366 4.470 -0.000 0.000 0.292 36 S C 0.189 174.761 174.600 -0.047 0.000 1.183 36 S CA 0.014 58.195 58.200 -0.032 0.000 1.088 36 S CB -0.088 63.074 63.200 -0.063 0.000 1.018 36 S HN -0.166 8.079 8.310 -0.108 0.000 0.511 37 L N 7.927 129.133 121.223 -0.028 0.000 2.083 37 L HA -0.193 4.126 4.340 -0.036 0.000 0.209 37 L C 1.620 178.462 176.870 -0.047 0.000 1.083 37 L CA 2.501 57.318 54.840 -0.039 0.000 0.752 37 L CB -0.070 41.962 42.059 -0.045 0.000 0.899 37 L HN 0.422 8.641 8.230 -0.017 0.000 0.433 38 S N -1.825 113.846 115.700 -0.049 0.000 2.406 38 S HA -0.151 4.293 4.470 -0.044 0.000 0.228 38 S C 0.072 174.642 174.600 -0.049 0.000 1.020 38 S CA 1.876 60.047 58.200 -0.048 0.000 0.965 38 S CB 0.402 63.572 63.200 -0.051 0.000 0.798 38 S HN -0.168 8.109 8.310 -0.049 0.004 0.488 39 Q N 1.002 120.766 119.800 -0.059 0.000 2.456 39 Q HA 0.386 4.693 4.340 -0.054 0.000 0.252 39 Q C -2.256 173.682 176.000 -0.104 0.000 1.042 39 Q CA -2.905 52.856 55.803 -0.069 0.000 0.766 39 Q CB 1.111 29.810 28.738 -0.064 0.000 1.196 39 Q HN -0.262 7.854 8.270 -0.062 0.117 0.504 40 P HA 0.049 4.402 4.420 -0.111 0.000 0.281 40 P C -0.029 177.203 177.300 -0.113 0.000 1.286 40 P CA 0.230 63.276 63.100 -0.091 0.000 0.772 40 P CB -0.119 31.553 31.700 -0.047 0.000 0.862 41 G N 4.918 113.596 108.800 -0.203 0.000 2.391 41 G HA2 -0.294 3.590 3.960 -0.127 0.000 0.204 41 G HA3 -0.294 3.616 3.960 -0.085 0.000 0.204 41 G C -0.976 173.686 174.900 -0.398 0.000 1.012 41 G CA -0.144 44.841 45.100 -0.191 0.000 0.651 41 G HN 0.453 8.577 8.290 -0.276 0.000 0.494 42 D N 1.330 121.475 120.400 -0.424 0.000 2.539 42 D HA 0.371 4.906 4.640 -0.175 0.000 0.276 42 D C -0.771 175.018 176.300 -0.853 0.000 1.206 42 D CA -0.391 53.377 54.000 -0.388 0.000 1.081 42 D CB 1.636 42.377 40.800 -0.098 0.000 1.142 42 D HN -0.777 7.349 8.370 -0.298 0.064 0.595 43 F N -5.101 114.877 119.950 0.048 0.000 2.662 43 F HA 0.132 4.770 4.527 0.047 -0.083 0.312 43 F C -1.899 173.909 175.800 0.013 0.000 1.113 43 F CA -0.321 57.695 58.000 0.027 0.000 0.951 43 F CB 4.449 43.440 39.000 -0.017 0.000 1.344 43 F HN -0.519 7.867 8.300 0.143 0.000 0.462 44 V N -1.394 118.651 119.914 0.219 0.000 2.735 44 V HA 0.277 4.463 4.120 0.110 0.000 0.310 44 V C -2.117 174.054 176.094 0.129 0.000 1.061 44 V CA -1.715 60.668 62.300 0.140 0.000 0.913 44 V CB 3.320 35.214 31.823 0.118 0.000 1.005 44 V HN 0.746 9.094 8.190 0.263 0.000 0.428 45 L N 6.601 127.871 121.223 0.079 0.000 2.337 45 L HA 0.656 5.226 4.340 0.083 -0.179 0.269 45 L C -1.309 175.581 176.870 0.033 0.000 1.018 45 L CA -1.411 53.458 54.840 0.048 0.000 0.876 45 L CB 2.001 44.035 42.059 -0.042 0.000 1.236 45 L HN 0.409 8.543 8.230 0.064 0.134 0.436 46 S N 7.123 122.844 115.700 0.035 0.000 2.452 46 S HA 0.635 5.209 4.470 -0.223 -0.238 0.284 46 S C -1.088 173.475 174.600 -0.062 0.000 1.171 46 S CA -0.721 57.409 58.200 -0.117 0.000 1.064 46 S CB 0.645 63.742 63.200 -0.171 0.000 0.967 46 S HN 0.017 8.372 8.310 0.076 0.000 0.484 47 V N 7.975 127.843 119.914 -0.077 0.000 2.495 47 V HA 0.435 4.753 4.120 0.101 -0.137 0.298 47 V C -1.862 174.211 176.094 -0.034 0.000 1.031 47 V CA -1.751 60.569 62.300 0.034 0.000 0.871 47 V CB 3.176 35.063 31.823 0.107 0.000 0.988 47 V HN 0.972 8.971 8.190 -0.146 0.104 0.432 48 L N 7.969 129.182 121.223 -0.017 0.000 2.319 48 L HA 0.251 4.499 4.340 -0.153 0.000 0.280 48 L C -0.998 175.764 176.870 -0.180 0.000 1.099 48 L CA -0.904 53.868 54.840 -0.113 0.000 0.828 48 L CB 1.394 43.374 42.059 -0.130 0.000 1.150 48 L HN 0.982 9.160 8.230 0.048 0.080 0.442 49 S N 6.933 122.464 115.700 -0.282 0.000 2.646 49 S HA 0.196 4.173 4.470 -0.821 0.000 0.276 49 S C -0.387 173.755 174.600 -0.764 0.000 1.222 49 S CA -1.218 56.647 58.200 -0.558 0.000 1.014 49 S CB 1.659 64.722 63.200 -0.230 0.000 0.991 49 S HN -0.348 7.831 8.310 -0.217 0.000 0.533 50 D N -0.728 118.956 120.400 -1.192 0.000 2.370 50 D HA 0.050 4.323 4.640 -0.612 0.000 0.230 50 D C -0.980 175.142 176.300 -0.296 0.000 1.143 50 D CA -0.753 52.815 54.000 -0.721 0.000 0.834 50 D CB -1.090 39.306 40.800 -0.673 0.000 0.944 50 D HN 0.248 7.515 8.370 -1.838 0.000 0.504 51 Q N 0.026 119.684 119.800 -0.237 0.000 2.394 51 Q HA 0.504 4.805 4.340 -0.066 0.000 0.259 51 Q C -2.254 173.690 176.000 -0.094 0.000 1.021 51 Q CA -2.599 53.144 55.803 -0.099 0.000 0.805 51 Q CB 1.317 30.033 28.738 -0.036 0.000 1.226 51 Q HN -0.193 7.792 8.270 -0.300 0.105 0.476 52 P HA 0.104 4.481 4.420 -0.072 0.000 0.275 52 P C -0.718 176.558 177.300 -0.040 0.000 1.266 52 P CA -0.811 62.253 63.100 -0.060 0.000 0.793 52 P CB 1.018 32.689 31.700 -0.049 0.000 1.074 53 K N -1.831 118.548 120.400 -0.035 0.000 2.168 53 K HA 0.072 4.379 4.320 -0.023 0.000 0.201 53 K C 0.756 177.346 176.600 -0.018 0.000 1.049 53 K CA 1.983 58.255 56.287 -0.025 0.000 0.974 53 K CB 0.644 33.129 32.500 -0.025 0.000 0.792 53 K HN -0.052 8.175 8.250 -0.039 0.000 0.463 54 A N -3.938 118.871 122.820 -0.018 0.000 2.127 54 A HA 0.239 4.553 4.320 -0.010 0.000 0.204 54 A C -0.161 177.416 177.584 -0.013 0.000 1.243 54 A CA -0.167 51.862 52.037 -0.013 0.000 0.887 54 A CB 2.300 21.293 19.000 -0.013 0.000 0.933 54 A HN -0.302 7.834 8.150 -0.023 0.000 0.479 55 G N -1.116 107.673 108.800 -0.018 0.000 2.254 55 G HA2 -0.149 3.800 3.960 -0.019 0.000 0.193 55 G HA3 -0.149 3.804 3.960 -0.012 0.000 0.193 55 G C -3.174 171.714 174.900 -0.020 0.000 1.233 55 G CA 0.049 45.139 45.100 -0.017 0.000 1.290 55 G HN 0.051 8.327 8.290 -0.023 0.000 0.517 56 P HA -0.035 4.375 4.420 -0.018 0.000 0.276 56 P C 0.016 177.307 177.300 -0.014 0.000 1.264 56 P CA 0.423 63.514 63.100 -0.015 0.000 0.769 56 P CB -1.158 30.536 31.700 -0.010 0.000 0.840 57 G N 4.855 113.645 108.800 -0.017 0.000 2.184 57 G HA2 -0.244 3.706 3.960 -0.015 0.000 0.206 57 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.206 57 G C -0.690 174.199 174.900 -0.019 0.000 0.995 57 G CA -0.198 44.892 45.100 -0.016 0.000 0.651 57 G HN 0.465 8.743 8.290 -0.021 0.000 0.511 58 S N 1.770 117.456 115.700 -0.024 0.000 2.593 58 S HA 0.498 4.954 4.470 -0.023 0.000 0.297 58 S C -2.224 172.354 174.600 -0.037 0.000 1.112 58 S CA -2.275 55.909 58.200 -0.027 0.000 1.043 58 S CB 1.729 64.914 63.200 -0.025 0.000 1.054 58 S HN -0.517 7.725 8.310 -0.025 0.053 0.516 59 P HA 0.156 4.544 4.420 -0.054 0.000 0.275 59 P C -1.268 175.992 177.300 -0.065 0.000 1.227 59 P CA -0.560 62.510 63.100 -0.051 0.000 0.781 59 P CB 1.093 32.766 31.700 -0.045 0.000 0.906 60 L N 1.320 122.490 121.223 -0.088 0.000 2.360 60 L HA -0.119 4.263 4.340 -0.103 -0.103 0.276 60 L C 0.867 177.670 176.870 -0.113 0.000 1.121 60 L CA -0.335 54.436 54.840 -0.115 0.000 0.845 60 L CB 0.143 42.105 42.059 -0.161 0.000 1.143 60 L HN 0.024 8.200 8.230 -0.090 0.000 0.452 61 R N 4.382 124.823 120.500 -0.098 0.000 2.919 61 R HA -0.262 4.038 4.340 -0.067 0.000 0.271 61 R C -1.239 174.992 176.300 -0.116 0.000 0.995 61 R CA 1.711 57.760 56.100 -0.085 0.000 1.158 61 R CB 0.669 30.930 30.300 -0.065 0.000 1.071 61 R HN -0.273 7.943 8.270 -0.091 0.000 0.476 62 V N -1.531 118.314 119.914 -0.115 0.000 2.876 62 V HA 0.384 4.388 4.120 -0.192 0.000 0.312 62 V C -0.347 175.622 176.094 -0.208 0.000 1.085 62 V CA -1.114 61.069 62.300 -0.194 0.000 0.945 62 V CB 3.320 34.997 31.823 -0.243 0.000 1.017 62 V HN 0.127 8.269 8.190 -0.080 0.000 0.428 63 T N 6.886 121.284 114.554 -0.261 0.000 2.815 63 T HA 0.290 4.570 4.350 -0.116 0.000 0.289 63 T C -1.713 172.827 174.700 -0.266 0.000 1.000 63 T CA -0.956 61.032 62.100 -0.186 0.000 0.958 63 T CB 1.388 70.203 68.868 -0.088 0.000 0.944 63 T HN 0.272 8.353 8.240 -0.264 0.000 0.442 64 H N 8.579 127.628 119.070 -0.034 0.000 2.761 64 H HA 0.082 4.740 4.556 -0.025 -0.118 0.284 64 H C -0.697 174.605 175.328 -0.043 0.000 1.105 64 H CA -0.108 55.921 56.048 -0.031 0.000 1.352 64 H CB -0.276 29.470 29.762 -0.026 0.000 1.423 64 H HN 0.624 8.944 8.280 0.065 0.000 0.464 65 I N 6.844 127.427 120.570 0.022 0.000 2.276 65 I HA 0.055 4.199 4.170 -0.045 0.000 0.290 65 I C -0.480 175.628 176.117 -0.015 0.000 1.109 65 I CA -0.684 60.590 61.300 -0.044 0.000 1.229 65 I CB -0.589 37.326 38.000 -0.142 0.000 1.452 65 I HN 1.291 9.352 8.210 0.004 0.151 0.497 66 K N 7.688 128.095 120.400 0.012 0.000 2.440 66 K HA -0.151 4.307 4.320 0.054 -0.105 0.270 66 K C -0.931 175.688 176.600 0.031 0.000 0.980 66 K CA 1.303 57.609 56.287 0.032 0.000 0.953 66 K CB 0.736 33.253 32.500 0.027 0.000 0.925 66 K HN 0.023 8.281 8.250 0.013 0.000 0.497 67 V N 2.035 122.000 119.914 0.085 0.000 2.376 67 V HA 0.233 4.533 4.120 0.092 -0.125 0.287 67 V C -0.907 175.306 176.094 0.199 0.000 1.015 67 V CA -1.134 61.246 62.300 0.133 0.000 0.834 67 V CB 0.834 32.740 31.823 0.139 0.000 1.001 67 V HN 0.549 8.802 8.190 0.105 0.000 0.428 68 M N 7.768 127.482 119.600 0.191 0.000 2.201 68 M HA 0.206 4.777 4.480 0.151 0.000 0.345 68 M C -0.492 175.969 176.300 0.269 0.000 1.352 68 M CA -0.254 55.155 55.300 0.183 0.000 1.218 68 M CB 0.122 32.796 32.600 0.123 0.000 1.512 68 M HN 1.087 9.369 8.290 0.167 0.108 0.447 69 C N 4.367 123.852 119.300 0.307 0.000 2.218 69 C HA 0.355 5.235 4.460 0.381 -0.191 0.353 69 C C -0.409 174.657 174.990 0.126 0.000 1.070 69 C CA -1.772 57.443 59.018 0.328 0.000 1.497 69 C CB -0.653 27.389 27.740 0.504 0.000 1.951 69 C HN 0.469 8.852 8.230 0.255 0.000 0.493 70 E N 3.257 123.496 120.200 0.065 0.000 2.266 70 E HA 0.177 4.544 4.350 0.028 0.000 0.268 70 E C 0.163 176.751 176.600 -0.019 0.000 0.879 70 E CA -1.498 54.917 56.400 0.026 0.000 0.762 70 E CB 1.517 31.238 29.700 0.035 0.000 1.199 70 E HN 0.440 8.841 8.360 0.068 0.000 0.422 71 G N 4.357 113.145 108.800 -0.020 0.000 2.366 71 G HA2 -0.362 3.583 3.960 -0.025 0.000 0.299 71 G HA3 -0.362 3.579 3.960 -0.031 0.000 0.299 71 G C 0.154 175.013 174.900 -0.068 0.000 1.020 71 G CA 0.246 45.325 45.100 -0.035 0.000 1.026 71 G HN 0.600 8.886 8.290 -0.007 0.000 0.512 72 G N -2.860 105.888 108.800 -0.087 0.000 2.269 72 G HA2 -0.481 3.389 3.960 -0.150 0.000 0.277 72 G HA3 -0.481 3.419 3.960 -0.101 0.000 0.277 72 G C -0.922 173.821 174.900 -0.262 0.000 1.008 72 G CA 0.409 45.422 45.100 -0.145 0.000 0.774 72 G HN 0.420 8.674 8.290 -0.059 0.000 0.511 73 R N -2.769 117.573 120.500 -0.263 0.000 2.795 73 R HA 0.872 5.168 4.340 -0.344 -0.161 0.275 73 R C -1.742 174.430 176.300 -0.214 0.000 0.981 73 R CA -1.654 54.291 56.100 -0.259 0.000 0.917 73 R CB 4.481 34.721 30.300 -0.099 0.000 1.202 73 R HN -0.422 7.569 8.270 -0.173 0.175 0.469 74 Y N -0.214 120.200 120.300 0.190 0.000 2.387 74 Y HA 0.578 5.424 4.550 0.192 -0.182 0.336 74 Y C -0.311 175.773 175.900 0.307 0.000 1.067 74 Y CA -1.967 56.270 58.100 0.228 0.000 1.114 74 Y CB 2.748 41.335 38.460 0.212 0.000 1.208 74 Y HN 0.625 8.868 8.280 0.131 0.115 0.458 75 T N -1.125 113.670 114.554 0.401 0.000 2.942 75 T HA 0.332 4.976 4.350 0.490 0.000 0.327 75 T C -1.241 173.582 174.700 0.205 0.000 1.360 75 T CA -2.446 59.852 62.100 0.330 0.000 1.055 75 T CB 2.098 71.092 68.868 0.210 0.000 1.261 75 T HN 0.005 8.466 8.240 0.368 0.000 0.485 76 V N 2.444 122.452 119.914 0.156 0.000 3.633 76 V HA 0.607 4.899 4.120 -0.002 -0.173 0.283 76 V C -0.050 176.065 176.094 0.034 0.000 1.305 76 V CA -1.800 60.503 62.300 0.004 0.000 1.153 76 V CB 0.239 31.924 31.823 -0.229 0.000 0.950 76 V HN 0.646 8.995 8.190 0.265 0.000 0.432 77 G N -0.901 107.951 108.800 0.086 0.000 2.205 77 G HA2 -0.170 3.826 3.960 0.061 0.000 0.180 77 G HA3 -0.170 3.814 3.960 0.041 0.000 0.180 77 G C -0.094 174.852 174.900 0.077 0.000 1.004 77 G CA -0.384 44.755 45.100 0.064 0.000 0.670 77 G HN -0.217 8.070 8.290 0.126 0.078 0.496 78 G N -0.468 108.406 108.800 0.124 0.000 2.535 78 G HA2 0.194 4.210 3.960 0.093 0.000 0.303 78 G HA3 0.194 4.265 3.960 0.184 0.000 0.303 78 G C -0.275 174.673 174.900 0.079 0.000 1.237 78 G CA -1.415 43.760 45.100 0.124 0.000 0.986 78 G HN -0.556 7.792 8.290 0.170 0.044 0.494 79 L N -2.048 119.203 121.223 0.048 0.000 2.217 79 L HA -0.099 4.244 4.340 0.004 0.000 0.211 79 L C -0.196 176.645 176.870 -0.050 0.000 1.107 79 L CA 1.278 56.119 54.840 0.002 0.000 0.783 79 L CB 0.233 42.290 42.059 -0.002 0.000 0.919 79 L HN 0.399 8.663 8.230 0.057 0.000 0.442 80 E N -2.222 117.939 120.200 -0.066 0.000 2.373 80 E HA -0.015 4.166 4.350 -0.282 0.000 0.267 80 E C -1.272 175.122 176.600 -0.345 0.000 1.032 80 E CA 0.327 56.571 56.400 -0.260 0.000 0.889 80 E CB 0.579 30.086 29.700 -0.323 0.000 0.984 80 E HN -0.448 7.900 8.360 0.006 0.015 0.425 81 T N -3.255 110.900 114.554 -0.664 0.000 2.693 81 T HA 0.848 5.269 4.350 -0.166 -0.170 0.278 81 T C -1.124 172.887 174.700 -1.148 0.000 0.994 81 T CA -1.788 59.991 62.100 -0.534 0.000 1.033 81 T CB 3.152 71.901 68.868 -0.197 0.000 1.342 81 T HN -0.076 7.737 8.240 -0.712 0.000 0.538 82 F N -3.728 116.232 119.950 0.017 0.000 2.773 82 F HA 0.178 4.701 4.527 -0.007 0.000 0.314 82 F C -1.404 174.412 175.800 0.028 0.000 1.160 82 F CA -0.069 57.953 58.000 0.037 0.000 0.920 82 F CB 3.650 42.713 39.000 0.105 0.000 1.323 82 F HN -0.481 7.977 8.300 0.141 -0.073 0.457 83 D N -0.407 120.132 120.400 0.233 0.000 2.338 83 D HA 0.186 4.803 4.640 -0.038 0.000 0.224 83 D C -0.572 175.869 176.300 0.235 0.000 0.967 83 D CA 1.041 55.102 54.000 0.101 0.000 0.896 83 D CB 1.539 42.383 40.800 0.074 0.000 1.028 83 D HN 0.432 8.964 8.370 0.269 0.000 0.493 84 S N -3.503 112.394 115.700 0.329 0.000 2.536 84 S HA 0.136 4.894 4.470 0.481 0.000 0.298 84 S C 0.051 174.789 174.600 0.230 0.000 1.083 84 S CA -1.845 56.552 58.200 0.329 0.000 0.995 84 S CB 2.270 65.584 63.200 0.190 0.000 1.058 84 S HN -0.687 7.801 8.310 0.297 0.000 0.488 85 L N 1.964 123.197 121.223 0.016 0.000 2.187 85 L HA -0.272 3.888 4.340 -0.300 0.000 0.213 85 L C 1.922 178.706 176.870 -0.144 0.000 1.100 85 L CA 2.838 57.543 54.840 -0.224 0.000 0.765 85 L CB -1.183 40.639 42.059 -0.394 0.000 0.904 85 L HN 0.656 8.865 8.230 -0.034 0.000 0.437 86 T N 1.017 115.657 114.554 0.143 0.000 2.701 86 T HA -0.380 4.196 4.350 0.376 0.000 0.263 86 T C 1.404 176.157 174.700 0.088 0.000 1.040 86 T CA 5.732 67.985 62.100 0.255 0.000 1.147 86 T CB -0.402 68.660 68.868 0.325 0.000 0.865 86 T HN 0.028 8.363 8.240 0.208 0.030 0.426 87 D N 0.224 120.686 120.400 0.103 0.000 2.350 87 D HA -0.150 4.575 4.640 0.143 0.000 0.216 87 D C 0.796 177.061 176.300 -0.059 0.000 0.968 87 D CA 2.092 56.176 54.000 0.140 0.000 0.894 87 D CB -0.175 40.785 40.800 0.268 0.000 0.909 87 D HN -0.467 7.990 8.370 0.144 0.000 0.520 88 L N -2.406 118.561 121.223 -0.426 0.000 2.189 88 L HA -0.054 2.650 4.340 -2.726 0.000 0.199 88 L C 1.125 177.729 176.870 -0.443 0.000 1.074 88 L CA 2.682 56.816 54.840 -1.178 0.000 0.783 88 L CB 0.650 42.116 42.059 -0.987 0.000 0.955 88 L HN -0.720 7.252 8.230 -0.231 0.119 0.460 89 V N 1.093 120.779 119.914 -0.380 0.000 2.261 89 V HA -0.626 3.242 4.120 -0.420 0.000 0.246 89 V C 1.979 177.907 176.094 -0.276 0.000 1.047 89 V CA 5.376 67.413 62.300 -0.437 0.000 1.015 89 V CB -0.092 31.281 31.823 -0.749 0.000 0.642 89 V HN 0.789 8.605 8.190 -0.404 0.131 0.446 90 E N -4.279 115.846 120.200 -0.124 0.000 2.333 90 E HA -0.335 3.994 4.350 -0.035 0.000 0.198 90 E C 0.775 177.363 176.600 -0.019 0.000 1.007 90 E CA 2.586 58.974 56.400 -0.021 0.000 0.845 90 E CB -0.034 29.710 29.700 0.073 0.000 0.766 90 E HN 0.147 8.344 8.360 -0.085 0.112 0.507 91 H N -0.665 118.317 119.070 -0.147 0.000 2.329 91 H HA -0.137 4.372 4.556 -0.078 0.000 0.306 91 H C 1.428 176.622 175.328 -0.225 0.000 1.062 91 H CA 3.361 59.314 56.048 -0.159 0.000 1.364 91 H CB 0.808 30.501 29.762 -0.115 0.000 1.409 91 H HN -0.868 7.208 8.280 -0.026 0.189 0.519 92 F N -1.243 118.644 119.950 -0.105 0.000 2.748 92 F HA 0.316 4.735 4.527 -0.180 0.000 0.299 92 F C 2.331 178.003 175.800 -0.213 0.000 1.154 92 F CA 1.977 59.885 58.000 -0.153 0.000 1.446 92 F CB -0.219 38.708 39.000 -0.121 0.000 1.112 92 F HN 0.451 8.848 8.300 0.162 0.000 0.584 93 K N -1.663 118.673 120.400 -0.106 0.000 2.360 93 K HA -0.343 3.853 4.320 -0.207 0.000 0.201 93 K C 0.208 176.774 176.600 -0.058 0.000 1.046 93 K CA 2.753 58.953 56.287 -0.146 0.000 0.945 93 K CB -0.328 32.073 32.500 -0.166 0.000 0.750 93 K HN 0.228 8.318 8.250 -0.121 0.088 0.464 94 K N -4.717 115.636 120.400 -0.078 0.000 2.313 94 K HA 0.131 4.437 4.320 -0.024 0.000 0.215 94 K C 2.243 178.830 176.600 -0.022 0.000 1.109 94 K CA 0.935 57.188 56.287 -0.057 0.000 0.895 94 K CB 0.645 33.089 32.500 -0.093 0.000 1.234 94 K HN -0.715 7.405 8.250 -0.140 0.046 0.463 95 T N -2.669 111.810 114.554 -0.124 0.000 2.869 95 T HA -0.350 3.981 4.350 -0.033 0.000 0.270 95 T C 1.140 175.894 174.700 0.089 0.000 1.082 95 T CA 1.581 63.639 62.100 -0.070 0.000 1.123 95 T CB 0.130 68.838 68.868 -0.266 0.000 0.856 95 T HN -0.625 7.455 8.240 -0.267 0.000 0.499 96 G N 1.134 109.995 108.800 0.102 0.000 2.750 96 G HA2 -0.408 3.653 3.960 0.028 0.000 0.228 96 G HA3 -0.408 3.565 3.960 -0.074 -0.058 0.228 96 G C -1.976 172.984 174.900 0.101 0.000 1.367 96 G CA -0.398 44.730 45.100 0.048 0.000 0.871 96 G HN -0.552 7.627 8.290 0.055 0.144 0.560 97 I N -1.815 118.690 120.570 -0.110 0.000 2.892 97 I HA 0.241 4.405 4.170 -0.011 0.000 0.306 97 I C -2.165 173.728 176.117 -0.375 0.000 1.078 97 I CA -1.090 60.123 61.300 -0.145 0.000 1.032 97 I CB 4.473 42.355 38.000 -0.197 0.000 1.229 97 I HN 0.633 8.532 8.210 -0.298 0.132 0.435 98 E N 4.603 124.509 120.200 -0.489 0.000 2.176 98 E HA 0.218 3.870 4.350 -1.163 0.000 0.267 98 E C -1.209 175.130 176.600 -0.435 0.000 0.893 98 E CA -1.482 54.403 56.400 -0.858 0.000 0.761 98 E CB 2.056 31.066 29.700 -1.150 0.000 1.133 98 E HN 0.141 8.312 8.360 -0.316 0.000 0.409 99 E N 6.287 126.279 120.200 -0.347 0.000 2.869 99 E HA 0.015 4.273 4.350 -0.154 0.000 0.258 99 E C -0.652 175.861 176.600 -0.144 0.000 1.354 99 E CA -0.311 55.984 56.400 -0.175 0.000 1.065 99 E CB 1.402 31.047 29.700 -0.092 0.000 1.215 99 E HN 0.730 8.743 8.360 -0.387 0.114 0.659 100 A N -1.192 121.580 122.820 -0.081 0.000 2.095 100 A HA 0.029 4.310 4.320 -0.065 0.000 0.212 100 A C 0.671 178.236 177.584 -0.032 0.000 1.162 100 A CA 1.275 53.279 52.037 -0.054 0.000 0.753 100 A CB 0.229 19.208 19.000 -0.036 0.000 0.840 100 A HN 0.411 8.524 8.150 -0.063 0.000 0.468 101 S N -1.360 114.326 115.700 -0.023 0.000 2.555 101 S HA -0.159 4.312 4.470 0.001 0.000 0.230 101 S C 1.145 175.753 174.600 0.013 0.000 0.978 101 S CA 0.826 59.026 58.200 -0.000 0.000 0.934 101 S CB 0.027 63.232 63.200 0.009 0.000 0.766 101 S HN -0.083 8.209 8.310 -0.030 0.000 0.533 102 G N -2.343 106.455 108.800 -0.004 0.000 2.176 102 G HA2 -0.280 3.685 3.960 0.009 0.000 0.232 102 G HA3 -0.280 3.711 3.960 0.052 0.000 0.232 102 G C -1.032 173.918 174.900 0.084 0.000 0.986 102 G CA -0.346 44.772 45.100 0.030 0.000 0.643 102 G HN 0.051 8.248 8.290 -0.040 0.069 0.522 103 A N -0.092 122.763 122.820 0.058 0.000 2.293 103 A HA 0.279 4.738 4.320 0.231 0.000 0.302 103 A C -1.738 175.884 177.584 0.064 0.000 1.119 103 A CA -0.762 51.359 52.037 0.140 0.000 0.823 103 A CB 1.656 20.737 19.000 0.135 0.000 1.097 103 A HN -0.692 7.410 8.150 0.020 0.060 0.491 104 F N -1.318 118.627 119.950 -0.009 0.000 2.483 104 F HA 0.591 5.103 4.527 -0.173 -0.090 0.329 104 F C -0.395 175.228 175.800 -0.295 0.000 1.064 104 F CA -0.150 57.733 58.000 -0.195 0.000 0.986 104 F CB 3.496 42.335 39.000 -0.269 0.000 1.218 104 F HN 0.102 8.650 8.300 0.414 0.000 0.484 105 V N -2.554 117.121 119.914 -0.398 0.000 2.962 105 V HA 0.261 4.291 4.120 -0.150 0.000 0.313 105 V C -2.573 173.031 176.094 -0.817 0.000 1.099 105 V CA -1.706 60.404 62.300 -0.316 0.000 0.971 105 V CB 3.799 35.687 31.823 0.108 0.000 1.028 105 V HN 1.082 8.880 8.190 -0.438 0.129 0.430 106 Y N 0.152 120.294 120.300 -0.264 0.000 2.492 106 Y HA 0.235 4.716 4.550 -0.116 0.000 0.346 106 Y C -0.297 175.615 175.900 0.021 0.000 0.997 106 Y CA -1.159 56.808 58.100 -0.221 0.000 1.025 106 Y CB 3.418 41.562 38.460 -0.527 0.000 1.263 106 Y HN 0.319 8.502 8.280 -0.163 0.000 0.454 107 L N 2.664 123.963 121.223 0.126 0.000 2.422 107 L HA 0.114 4.650 4.340 0.325 0.000 0.256 107 L C 0.110 177.105 176.870 0.209 0.000 1.202 107 L CA -0.166 54.756 54.840 0.136 0.000 1.119 107 L CB -2.487 39.363 42.059 -0.348 0.000 1.383 107 L HN 0.769 9.029 8.230 0.049 0.000 0.411 108 R N 1.011 121.698 120.500 0.312 0.000 2.070 108 R HA -0.288 4.148 4.340 0.159 0.000 0.232 108 R C 0.170 176.653 176.300 0.305 0.000 1.138 108 R CA 2.656 58.911 56.100 0.259 0.000 0.936 108 R CB 0.918 31.400 30.300 0.303 0.000 0.839 108 R HN -0.211 8.285 8.270 0.419 0.025 0.429 109 Q N -4.962 115.075 119.800 0.395 0.000 2.379 109 Q HA 0.436 5.039 4.340 0.439 0.000 0.278 109 Q C -3.332 172.943 176.000 0.458 0.000 1.068 109 Q CA -2.867 53.180 55.803 0.407 0.000 0.816 109 Q CB 2.260 31.157 28.738 0.264 0.000 1.387 109 Q HN -0.579 7.944 8.270 0.422 0.000 0.413 110 P HA 0.507 4.677 4.420 -0.733 -0.190 0.277 110 P C -1.491 175.947 177.300 0.231 0.000 1.271 110 P CA -0.976 62.037 63.100 -0.144 0.000 0.795 110 P CB 1.096 32.717 31.700 -0.132 0.000 1.101 111 Y N 0.162 120.482 120.300 0.033 0.000 2.367 111 Y HA 0.054 4.752 4.550 0.247 0.000 0.342 111 Y C -0.614 175.521 175.900 0.391 0.000 0.979 111 Y CA -1.241 57.013 58.100 0.257 0.000 1.161 111 Y CB 1.334 39.922 38.460 0.213 0.000 1.155 111 Y HN -0.205 8.118 8.280 0.071 0.000 0.503 112 Y N 8.358 128.523 120.300 -0.225 0.000 2.347 112 Y HA -0.095 4.332 4.550 -0.205 0.000 0.294 112 Y C -0.365 175.328 175.900 -0.344 0.000 1.117 112 Y CA 0.981 58.939 58.100 -0.237 0.000 1.184 112 Y CB 1.081 39.446 38.460 -0.158 0.000 1.047 112 Y HN 0.238 8.692 8.280 0.290 0.000 0.546 113 S N -4.550 110.776 115.700 -0.624 0.000 3.716 113 S HA -0.320 3.735 4.470 -0.693 0.000 0.741 113 S C -0.425 174.077 174.600 -0.164 0.000 1.683 113 S CA 0.495 58.330 58.200 -0.609 0.000 1.667 113 S CB 0.010 62.862 63.200 -0.581 0.000 0.373 113 S HN -0.595 7.232 8.310 -0.804 0.000 0.933 114 G N 0.143 108.893 108.800 -0.084 0.000 3.042 114 G HA2 0.311 4.259 3.960 -0.020 0.000 0.278 114 G HA3 0.311 4.262 3.960 -0.014 0.000 0.278 114 G C -1.985 172.912 174.900 -0.004 0.000 1.371 114 G CA -0.875 44.210 45.100 -0.025 0.000 1.009 114 G HN 0.200 8.448 8.290 -0.070 0.000 0.523 115 P HA 0.052 4.479 4.420 0.011 0.000 0.213 115 P C -0.032 177.276 177.300 0.013 0.000 1.176 115 P CA 0.105 63.210 63.100 0.009 0.000 0.894 115 P CB 0.613 32.316 31.700 0.006 0.000 0.771 116 S N 0.131 115.838 115.700 0.011 0.000 2.601 116 S HA 0.139 4.617 4.470 0.014 0.000 0.271 116 S C 0.105 174.716 174.600 0.018 0.000 1.305 116 S CA 0.215 58.423 58.200 0.013 0.000 1.022 116 S CB 1.176 64.382 63.200 0.010 0.000 0.940 116 S HN -0.198 8.117 8.310 0.009 0.000 0.525 117 S N 2.078 117.790 115.700 0.019 0.000 2.877 117 S HA 0.009 4.497 4.470 0.030 0.000 0.230 117 S C 0.154 174.765 174.600 0.019 0.000 0.999 117 S CA 0.351 58.565 58.200 0.024 0.000 0.866 117 S CB 0.372 63.588 63.200 0.027 0.000 0.819 117 S HN 0.197 8.517 8.310 0.017 0.000 0.607 118 G N 0.000 108.808 108.800 0.014 0.000 5.446 118 G HA2 0.000 nan 3.960 nan 0.000 0.244 118 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 118 G CA 0.000 45.106 45.100 0.010 0.000 0.502 118 G HN 0.000 8.298 8.290 0.013 0.000 0.925