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 1ujx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSQ LGSRGRLWLQ SPTGGPPPIF LPSDGQALVL GRGPLTQVTD DATA SEQUENCE RKCSRNQVEL IADPESRTVA VKQLGVNPST VGVQELKPGL SGSLSLGDVL DATA SEQUENCE YLVNGLYPLT LRWSGPSSG 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 1.950 117.648 115.700 -0.004 0.000 2.669 2 S HA 0.315 4.783 4.470 -0.004 0.000 0.315 2 S C 0.483 175.080 174.600 -0.004 0.000 1.106 2 S CA -0.440 57.757 58.200 -0.004 0.000 1.107 2 S CB 1.513 64.711 63.200 -0.003 0.000 0.990 2 S HN -0.008 8.300 8.310 -0.004 0.000 0.471 3 S N 5.923 121.620 115.700 -0.005 0.000 2.343 3 S HA -0.119 4.347 4.470 -0.006 0.000 0.219 3 S C 0.673 175.270 174.600 -0.005 0.000 1.033 3 S CA 0.939 59.135 58.200 -0.006 0.000 1.014 3 S CB 0.495 63.691 63.200 -0.007 0.000 0.915 3 S HN 0.615 8.922 8.310 -0.005 0.000 0.435 4 G N 1.253 110.051 108.800 -0.005 0.000 2.552 4 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.265 4 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.265 4 G C -1.222 173.675 174.900 -0.004 0.000 1.234 4 G CA -0.617 44.481 45.100 -0.004 0.000 0.944 4 G HN 0.050 8.337 8.290 -0.005 0.000 0.568 5 S N 0.132 115.829 115.700 -0.004 0.000 3.098 5 S HA -0.232 4.236 4.470 -0.003 0.000 0.854 5 S C -0.612 173.986 174.600 -0.004 0.000 1.004 5 S CA 0.650 58.848 58.200 -0.004 0.000 1.292 5 S CB 0.274 63.471 63.200 -0.005 0.000 0.932 5 S HN 0.328 8.636 8.310 -0.003 0.000 0.283 6 S N 1.365 117.064 115.700 -0.003 0.000 3.657 6 S HA -0.245 4.225 4.470 -0.001 0.000 0.793 6 S C -0.963 173.636 174.600 -0.002 0.000 1.375 6 S CA 0.809 59.008 58.200 -0.002 0.000 1.212 6 S CB 0.297 63.495 63.200 -0.003 0.000 0.468 6 S HN 0.318 8.626 8.310 -0.002 0.000 0.550 7 G N 0.152 108.951 108.800 -0.001 0.000 2.482 7 G HA2 0.239 4.199 3.960 -0.001 0.000 0.184 7 G HA3 0.239 4.200 3.960 0.001 0.000 0.184 7 G C -1.494 173.406 174.900 0.000 0.000 1.331 7 G CA 0.090 45.190 45.100 -0.000 0.000 0.668 7 G HN -0.024 8.266 8.290 0.000 0.000 0.631 8 M N -0.233 119.368 119.600 0.002 0.000 2.694 8 M HA 0.186 4.668 4.480 0.002 0.000 0.276 8 M C -2.130 174.173 176.300 0.005 0.000 1.167 8 M CA -0.096 55.205 55.300 0.003 0.000 0.849 8 M CB 2.186 34.788 32.600 0.004 0.000 1.705 8 M HN -0.317 7.974 8.290 0.002 0.000 0.504 9 S N 0.667 116.371 115.700 0.007 0.000 2.669 9 S HA 0.243 4.719 4.470 0.010 0.000 0.304 9 S C -2.218 172.389 174.600 0.012 0.000 1.021 9 S CA -0.133 58.073 58.200 0.009 0.000 0.854 9 S CB 0.793 63.998 63.200 0.009 0.000 1.048 9 S HN 0.100 8.414 8.310 0.006 0.000 0.452 10 Q N 3.247 123.057 119.800 0.016 0.000 2.429 10 Q HA 0.424 4.777 4.340 0.022 0.000 0.247 10 Q C -1.414 174.601 176.000 0.025 0.000 0.915 10 Q CA -0.146 55.670 55.803 0.021 0.000 0.971 10 Q CB 1.177 29.927 28.738 0.021 0.000 1.468 10 Q HN 0.013 8.292 8.270 0.015 0.000 0.439 11 L N 0.888 122.129 121.223 0.031 0.000 2.115 11 L HA 0.252 4.609 4.340 0.027 0.000 0.200 11 L C 0.749 177.643 176.870 0.039 0.000 1.094 11 L CA 2.080 56.940 54.840 0.033 0.000 0.769 11 L CB 0.117 42.197 42.059 0.035 0.000 0.931 11 L HN 0.677 8.927 8.230 0.033 0.000 0.455 12 G N -3.057 105.774 108.800 0.052 0.000 3.222 12 G HA2 0.171 4.163 3.960 0.053 0.000 0.263 12 G HA3 0.171 4.175 3.960 0.073 0.000 0.263 12 G C -0.119 174.827 174.900 0.076 0.000 1.312 12 G CA -0.313 44.826 45.100 0.064 0.000 0.934 12 G HN -0.606 7.718 8.290 0.057 0.000 0.577 13 S N -0.312 115.448 115.700 0.100 0.000 2.439 13 S HA 0.030 4.548 4.470 0.081 0.000 0.224 13 S C 0.417 175.105 174.600 0.146 0.000 1.029 13 S CA 0.494 58.761 58.200 0.112 0.000 0.946 13 S CB 0.376 63.651 63.200 0.126 0.000 0.797 13 S HN 0.085 8.459 8.310 0.107 0.000 0.504 14 R N -1.694 118.939 120.500 0.221 0.000 3.541 14 R HA -0.418 4.202 4.340 0.466 0.000 0.594 14 R C -0.903 175.537 176.300 0.234 0.000 0.241 14 R CA 1.105 57.386 56.100 0.302 0.000 1.834 14 R CB -0.445 29.948 30.300 0.154 0.000 0.914 14 R HN -0.207 8.190 8.270 0.212 0.000 0.604 15 G N -2.599 106.096 108.800 -0.174 0.000 2.428 15 G HA2 0.151 3.848 3.960 -0.439 0.000 0.305 15 G HA3 0.151 3.406 3.960 -1.547 -0.223 0.305 15 G C -2.375 171.914 174.900 -1.020 0.000 1.260 15 G CA -0.159 44.418 45.100 -0.872 0.000 0.853 15 G HN -0.122 8.105 8.290 -0.105 0.000 0.480 16 R N -1.184 118.695 120.500 -1.035 0.000 2.668 16 R HA 0.315 4.442 4.340 -0.355 0.000 0.272 16 R C -1.788 174.413 176.300 -0.165 0.000 1.019 16 R CA -0.698 55.167 56.100 -0.391 0.000 0.894 16 R CB 3.187 33.503 30.300 0.026 0.000 1.228 16 R HN -0.108 7.488 8.270 -1.124 0.000 0.460 17 L N 2.961 124.215 121.223 0.052 0.000 2.418 17 L HA 0.444 4.937 4.340 0.039 -0.130 0.265 17 L C -0.454 176.491 176.870 0.126 0.000 1.143 17 L CA 0.095 54.992 54.840 0.095 0.000 0.809 17 L CB 1.652 43.792 42.059 0.135 0.000 1.124 17 L HN 0.370 8.646 8.230 0.076 0.000 0.456 18 W N -2.695 118.517 121.300 -0.147 0.000 2.982 18 W HA 0.497 5.129 4.660 -0.231 -0.110 0.344 18 W C -3.465 172.956 176.519 -0.163 0.000 1.215 18 W CA -1.602 55.579 57.345 -0.274 0.000 1.182 18 W CB 1.714 30.783 29.460 -0.651 0.000 1.437 18 W HN 0.803 8.721 8.180 -0.436 0.000 0.570 19 L N -1.483 119.804 121.223 0.106 0.000 2.334 19 L HA 0.635 5.016 4.340 -0.184 -0.151 0.276 19 L C -1.656 175.333 176.870 0.197 0.000 1.014 19 L CA -1.251 53.591 54.840 0.004 0.000 0.815 19 L CB 2.129 44.190 42.059 0.004 0.000 1.268 19 L HN -0.151 8.194 8.230 0.192 0.000 0.428 20 Q N 1.533 121.364 119.800 0.052 0.000 2.293 20 Q HA 0.334 4.901 4.340 0.378 0.000 0.261 20 Q C -1.555 174.495 176.000 0.084 0.000 0.960 20 Q CA -1.408 54.509 55.803 0.189 0.000 0.882 20 Q CB 2.896 31.722 28.738 0.146 0.000 1.275 20 Q HN 1.163 9.237 8.270 -0.104 0.134 0.445 21 S N 7.346 123.105 115.700 0.099 0.000 2.537 21 S HA 0.537 5.034 4.470 0.044 0.000 0.301 21 S C -1.550 173.084 174.600 0.058 0.000 1.092 21 S CA -2.779 55.458 58.200 0.062 0.000 1.048 21 S CB 0.547 63.783 63.200 0.060 0.000 1.053 21 S HN 0.212 8.599 8.310 0.127 0.000 0.501 22 P HA 0.087 4.532 4.420 0.041 0.000 0.274 22 P C -0.764 176.562 177.300 0.043 0.000 1.256 22 P CA -0.663 62.462 63.100 0.042 0.000 0.795 22 P CB 0.203 31.926 31.700 0.037 0.000 1.038 23 T N -1.035 113.541 114.554 0.037 0.000 2.836 23 T HA -0.335 4.033 4.350 0.031 0.000 0.343 23 T C 1.186 175.908 174.700 0.036 0.000 1.081 23 T CA 2.038 64.157 62.100 0.033 0.000 1.126 23 T CB 0.355 69.240 68.868 0.028 0.000 1.060 23 T HN -0.057 8.203 8.240 0.034 0.000 0.536 24 G N 2.599 111.418 108.800 0.032 0.000 2.341 24 G HA2 -0.245 3.732 3.960 0.028 0.000 0.292 24 G HA3 -0.245 3.736 3.960 0.035 0.000 0.292 24 G C -1.245 173.680 174.900 0.041 0.000 1.021 24 G CA 0.290 45.410 45.100 0.033 0.000 0.905 24 G HN 0.278 8.584 8.290 0.027 0.000 0.508 25 G N -1.122 107.702 108.800 0.039 0.000 3.015 25 G HA2 0.376 4.364 3.960 0.047 0.000 0.281 25 G HA3 0.376 4.461 3.960 0.050 -0.094 0.281 25 G C -2.772 172.148 174.900 0.033 0.000 1.386 25 G CA -1.847 43.279 45.100 0.043 0.000 0.959 25 G HN -0.354 7.953 8.290 0.035 0.004 0.522 26 P HA 0.326 4.759 4.420 0.022 0.000 0.275 26 P C -2.121 175.197 177.300 0.030 0.000 1.266 26 P CA -1.669 61.448 63.100 0.027 0.000 0.793 26 P CB -0.759 30.956 31.700 0.024 0.000 1.074 27 P HA 0.209 4.635 4.420 0.011 0.000 0.277 27 P C -2.089 175.227 177.300 0.026 0.000 1.271 27 P CA -1.939 61.173 63.100 0.020 0.000 0.795 27 P CB -0.989 30.724 31.700 0.022 0.000 1.101 28 P HA 0.080 4.694 4.420 0.055 -0.161 0.274 28 P C -1.072 176.196 177.300 -0.052 0.000 1.291 28 P CA -0.552 62.512 63.100 -0.059 0.000 0.815 28 P CB 0.329 31.814 31.700 -0.358 0.000 0.897 29 I N 3.701 124.292 120.570 0.036 0.000 2.441 29 I HA -0.112 4.170 4.170 0.186 0.000 0.287 29 I C -0.388 175.765 176.117 0.061 0.000 1.049 29 I CA 0.218 61.578 61.300 0.101 0.000 1.381 29 I CB 1.096 39.150 38.000 0.091 0.000 1.409 29 I HN -0.325 7.925 8.210 0.067 0.000 0.523 30 F N 6.850 126.847 119.950 0.077 0.000 2.335 30 F HA 0.169 4.934 4.527 0.183 -0.128 0.365 30 F C 0.196 176.040 175.800 0.073 0.000 1.122 30 F CA -1.040 57.016 58.000 0.094 0.000 1.151 30 F CB -0.212 38.803 39.000 0.024 0.000 1.282 30 F HN 0.087 8.693 8.300 0.510 0.000 0.513 31 L N 4.059 125.392 121.223 0.184 0.000 2.516 31 L HA -0.008 4.396 4.340 0.108 0.000 0.288 31 L C -1.452 175.497 176.870 0.131 0.000 1.246 31 L CA -1.337 53.579 54.840 0.127 0.000 0.844 31 L CB -0.647 41.464 42.059 0.086 0.000 1.106 31 L HN 0.061 8.378 8.230 0.145 0.000 0.509 32 P HA 0.177 4.644 4.420 0.079 0.000 0.276 32 P C -0.248 177.095 177.300 0.071 0.000 1.253 32 P CA -0.464 62.681 63.100 0.075 0.000 0.766 32 P CB 0.538 32.271 31.700 0.054 0.000 0.845 33 S N 4.043 119.785 115.700 0.070 0.000 2.414 33 S HA -0.295 4.223 4.470 0.080 0.000 0.227 33 S C 0.942 175.574 174.600 0.053 0.000 1.022 33 S CA 2.352 60.593 58.200 0.068 0.000 0.958 33 S CB -0.255 62.984 63.200 0.066 0.000 0.797 33 S HN 0.246 8.597 8.310 0.067 0.000 0.493 34 D N 0.775 121.200 120.400 0.042 0.000 2.239 34 D HA -0.216 4.442 4.640 0.030 0.000 0.202 34 D C 0.321 176.641 176.300 0.033 0.000 0.993 34 D CA 0.831 54.850 54.000 0.032 0.000 0.874 34 D CB 0.046 40.861 40.800 0.026 0.000 0.922 34 D HN -0.169 8.225 8.370 0.040 0.000 0.464 35 G N -3.192 105.631 108.800 0.038 0.000 2.229 35 G HA2 -0.321 3.663 3.960 0.040 0.000 0.189 35 G HA3 -0.321 3.657 3.960 0.031 0.000 0.189 35 G C -0.508 174.410 174.900 0.031 0.000 1.000 35 G CA -0.561 44.560 45.100 0.035 0.000 0.663 35 G HN -0.651 7.630 8.290 0.043 0.035 0.493 36 Q N -0.489 119.330 119.800 0.031 0.000 2.839 36 Q HA -0.204 4.150 4.340 0.023 0.000 0.229 36 Q C -1.424 174.593 176.000 0.029 0.000 1.140 36 Q CA 0.511 56.330 55.803 0.027 0.000 1.077 36 Q CB 0.814 29.568 28.738 0.027 0.000 1.335 36 Q HN -0.494 7.745 8.270 0.032 0.051 0.610 37 A N -1.653 121.182 122.820 0.025 0.000 2.304 37 A HA 0.445 4.921 4.320 0.026 -0.140 0.314 37 A C -1.236 176.363 177.584 0.025 0.000 1.187 37 A CA -1.428 50.623 52.037 0.024 0.000 0.810 37 A CB 1.550 20.561 19.000 0.019 0.000 1.183 37 A HN 0.162 8.326 8.150 0.022 0.000 0.487 38 L N 5.523 126.763 121.223 0.028 0.000 2.282 38 L HA 0.270 4.626 4.340 0.027 0.000 0.287 38 L C -1.324 175.559 176.870 0.022 0.000 1.075 38 L CA -1.341 53.516 54.840 0.029 0.000 0.839 38 L CB 1.184 43.266 42.059 0.038 0.000 1.219 38 L HN 0.969 9.122 8.230 0.030 0.094 0.434 39 V N 7.745 127.670 119.914 0.018 0.000 2.521 39 V HA -0.065 4.230 4.120 0.015 -0.166 0.286 39 V C -0.507 175.595 176.094 0.012 0.000 1.034 39 V CA 1.097 63.406 62.300 0.014 0.000 1.045 39 V CB 0.650 32.480 31.823 0.012 0.000 0.974 39 V HN 0.189 8.390 8.190 0.018 0.000 0.480 40 L N 6.522 127.751 121.223 0.011 0.000 2.334 40 L HA 0.519 4.862 4.340 0.004 0.000 0.270 40 L C -1.510 175.360 176.870 -0.000 0.000 1.018 40 L CA -1.291 53.553 54.840 0.006 0.000 0.811 40 L CB 2.398 44.463 42.059 0.010 0.000 1.271 40 L HN 0.041 8.279 8.230 0.013 0.000 0.443 41 G N -1.826 106.964 108.800 -0.016 0.000 2.404 41 G HA2 -0.044 3.898 3.960 -0.029 0.000 0.253 41 G HA3 -0.044 4.132 3.960 -0.019 -0.227 0.253 41 G C -2.439 172.424 174.900 -0.061 0.000 1.253 41 G CA -0.319 44.763 45.100 -0.030 0.000 0.917 41 G HN -0.252 8.025 8.290 -0.022 0.000 0.480 42 R N 2.436 122.898 120.500 -0.062 0.000 2.570 42 R HA -0.005 4.422 4.340 -0.119 -0.158 0.277 42 R C 0.582 176.851 176.300 -0.052 0.000 1.039 42 R CA 1.275 57.330 56.100 -0.076 0.000 1.065 42 R CB 0.645 30.910 30.300 -0.057 0.000 0.964 42 R HN 0.167 8.410 8.270 -0.045 0.000 0.428 43 G N 3.441 112.207 108.800 -0.057 0.000 2.346 43 G HA2 -0.110 3.831 3.960 -0.030 0.000 0.294 43 G HA3 -0.110 3.833 3.960 -0.027 0.000 0.294 43 G C -2.984 171.895 174.900 -0.035 0.000 1.294 43 G CA -0.139 44.939 45.100 -0.036 0.000 0.962 43 G HN 0.431 8.675 8.290 -0.076 0.000 0.508 44 P HA 0.060 4.470 4.420 -0.016 0.000 0.237 44 P C -0.245 177.050 177.300 -0.008 0.000 1.178 44 P CA 0.878 63.970 63.100 -0.013 0.000 0.766 44 P CB 0.152 31.848 31.700 -0.006 0.000 0.876 45 L N -2.870 118.347 121.223 -0.009 0.000 1.956 45 L HA -0.241 4.106 4.340 0.011 0.000 0.216 45 L C 1.019 177.889 176.870 -0.001 0.000 1.073 45 L CA 2.979 57.819 54.840 -0.000 0.000 0.762 45 L CB -0.454 41.604 42.059 -0.002 0.000 0.889 45 L HN -0.252 7.915 8.230 -0.014 0.055 0.433 46 T N -9.719 104.822 114.554 -0.021 0.000 3.085 46 T HA -0.069 4.281 4.350 0.001 0.000 0.264 46 T C -0.391 174.284 174.700 -0.041 0.000 1.019 46 T CA -0.675 61.411 62.100 -0.023 0.000 0.910 46 T CB 1.251 70.100 68.868 -0.031 0.000 1.059 46 T HN -0.443 7.775 8.240 -0.038 0.000 0.542 47 Q N -3.304 116.469 119.800 -0.045 0.000 2.489 47 Q HA -0.486 3.896 4.340 -0.037 -0.065 0.259 47 Q C -1.649 174.291 176.000 -0.099 0.000 0.934 47 Q CA 1.502 57.277 55.803 -0.047 0.000 1.131 47 Q CB -2.608 26.121 28.738 -0.015 0.000 1.472 47 Q HN -0.275 7.876 8.270 -0.036 0.097 0.560 48 V N -0.020 119.792 119.914 -0.170 0.000 2.488 48 V HA -0.043 3.833 4.120 -0.406 0.000 0.277 48 V C -0.358 175.612 176.094 -0.207 0.000 1.046 48 V CA 0.645 62.749 62.300 -0.326 0.000 0.986 48 V CB 0.771 32.306 31.823 -0.480 0.000 0.989 48 V HN -0.852 7.217 8.190 -0.142 0.036 0.475 49 T N 1.410 115.855 114.554 -0.182 0.000 3.339 49 T HA 0.066 4.367 4.350 -0.081 0.000 0.292 49 T C -1.691 172.973 174.700 -0.060 0.000 1.012 49 T CA -1.133 60.913 62.100 -0.089 0.000 0.937 49 T CB 0.835 69.676 68.868 -0.046 0.000 1.164 49 T HN 0.238 8.350 8.240 -0.214 0.000 0.509 50 D N 1.219 121.561 120.400 -0.096 0.000 2.249 50 D HA 0.123 4.782 4.640 0.032 0.000 0.246 50 D C 0.823 177.124 176.300 0.002 0.000 1.114 50 D CA -0.319 53.681 54.000 -0.001 0.000 0.854 50 D CB 1.095 41.951 40.800 0.094 0.000 1.132 50 D HN -0.533 7.710 8.370 -0.211 0.000 0.461 51 R N 4.998 125.510 120.500 0.020 0.000 2.170 51 R HA -0.346 3.997 4.340 0.004 0.000 0.242 51 R C 1.087 177.402 176.300 0.026 0.000 1.145 51 R CA 2.659 58.769 56.100 0.016 0.000 0.984 51 R CB -0.281 30.031 30.300 0.019 0.000 0.869 51 R HN 0.543 8.830 8.270 0.028 0.000 0.455 52 K N -3.596 116.833 120.400 0.048 0.000 2.280 52 K HA -0.176 4.171 4.320 0.045 0.000 0.202 52 K C 0.573 177.206 176.600 0.056 0.000 1.047 52 K CA 0.895 57.218 56.287 0.060 0.000 0.942 52 K CB -0.044 32.510 32.500 0.089 0.000 0.739 52 K HN -0.655 7.872 8.250 0.063 -0.239 0.457 53 C N -0.130 119.192 119.300 0.036 0.000 2.401 53 C HA -0.086 4.397 4.460 0.038 0.000 0.365 53 C C -2.009 172.980 174.990 -0.001 0.000 1.250 53 C CA 0.570 59.594 59.018 0.011 0.000 2.131 53 C CB 1.182 28.888 27.740 -0.058 0.000 2.445 53 C HN 0.217 8.274 8.230 0.024 0.187 0.550 54 S N 2.783 118.486 115.700 0.004 0.000 2.472 54 S HA 0.218 4.688 4.470 -0.001 0.000 0.303 54 S C 0.854 175.452 174.600 -0.004 0.000 1.099 54 S CA -2.047 56.154 58.200 0.002 0.000 1.077 54 S CB 2.287 65.493 63.200 0.010 0.000 1.031 54 S HN 0.153 8.470 8.310 0.013 0.000 0.487 55 R N 5.104 125.601 120.500 -0.006 0.000 2.178 55 R HA -0.345 3.987 4.340 -0.014 0.000 0.257 55 R C -1.248 175.051 176.300 -0.002 0.000 1.163 55 R CA 2.906 59.002 56.100 -0.007 0.000 0.981 55 R CB 0.118 30.415 30.300 -0.004 0.000 0.878 55 R HN 0.539 8.805 8.270 -0.006 0.000 0.454 56 N N -5.390 113.312 118.700 0.003 0.000 2.735 56 N HA 0.068 4.813 4.740 0.007 0.000 0.312 56 N C -0.834 174.683 175.510 0.012 0.000 1.843 56 N CA -1.357 51.698 53.050 0.007 0.000 0.945 56 N CB -0.945 37.546 38.487 0.008 0.000 1.299 56 N HN -0.480 7.887 8.380 0.004 0.015 0.489 57 Q N 1.077 120.885 119.800 0.013 0.000 2.050 57 Q HA -0.198 4.155 4.340 0.022 0.000 0.202 57 Q C -0.849 175.166 176.000 0.025 0.000 0.980 57 Q CA 2.570 58.387 55.803 0.022 0.000 0.840 57 Q CB 0.896 29.651 28.738 0.029 0.000 0.898 57 Q HN 0.068 8.343 8.270 0.009 0.000 0.424 58 V N -10.632 109.296 119.914 0.023 0.000 3.206 58 V HA 0.767 5.085 4.120 0.022 -0.184 0.305 58 V C -2.061 174.043 176.094 0.018 0.000 1.257 58 V CA -3.227 59.086 62.300 0.022 0.000 1.057 58 V CB 3.602 35.442 31.823 0.028 0.000 1.075 58 V HN -0.763 7.439 8.190 0.020 0.000 0.443 59 E N 0.196 120.406 120.200 0.017 0.000 2.186 59 E HA 0.296 4.655 4.350 0.016 0.000 0.255 59 E C -1.625 174.984 176.600 0.016 0.000 0.881 59 E CA -1.546 54.863 56.400 0.016 0.000 0.752 59 E CB 2.075 31.784 29.700 0.015 0.000 1.176 59 E HN 0.188 8.537 8.360 0.017 0.021 0.421 60 L N 6.442 127.675 121.223 0.017 0.000 2.334 60 L HA 0.692 5.254 4.340 0.012 -0.214 0.277 60 L C -1.052 175.830 176.870 0.021 0.000 1.075 60 L CA -0.372 54.478 54.840 0.016 0.000 0.804 60 L CB 2.380 44.447 42.059 0.013 0.000 1.174 60 L HN 0.242 8.483 8.230 0.018 0.000 0.438 61 I N 1.350 121.932 120.570 0.021 0.000 2.512 61 I HA 0.277 4.466 4.170 0.032 0.000 0.287 61 I C -2.062 174.075 176.117 0.032 0.000 1.069 61 I CA -1.072 60.244 61.300 0.027 0.000 1.056 61 I CB 4.230 42.244 38.000 0.024 0.000 1.229 61 I HN -0.159 8.060 8.210 0.016 0.000 0.429 62 A N 7.270 130.117 122.820 0.046 0.000 2.444 62 A HA -0.020 4.331 4.320 0.053 0.000 0.273 62 A C -1.749 175.874 177.584 0.066 0.000 1.136 62 A CA -0.179 51.894 52.037 0.061 0.000 0.799 62 A CB 0.531 19.580 19.000 0.081 0.000 1.081 62 A HN 0.677 8.857 8.150 0.050 0.000 0.509 63 D N 4.885 125.324 120.400 0.065 0.000 2.458 63 D HA 0.520 5.196 4.640 0.061 0.000 0.258 63 D C -1.337 175.016 176.300 0.088 0.000 1.134 63 D CA -2.914 51.122 54.000 0.061 0.000 0.915 63 D CB 1.730 42.550 40.800 0.034 0.000 1.028 63 D HN 0.324 8.729 8.370 0.058 0.000 0.508 64 P HA -0.009 4.569 4.420 0.263 0.000 0.245 64 P C -0.055 177.320 177.300 0.125 0.000 1.212 64 P CA 0.742 63.968 63.100 0.209 0.000 0.774 64 P CB 0.256 32.112 31.700 0.260 0.000 0.999 65 E N -0.827 119.415 120.200 0.071 0.000 2.110 65 E HA -0.184 4.195 4.350 0.049 0.000 0.193 65 E C 0.211 176.813 176.600 0.004 0.000 0.988 65 E CA 2.130 58.553 56.400 0.038 0.000 0.804 65 E CB -0.007 29.710 29.700 0.028 0.000 0.745 65 E HN 0.353 8.669 8.360 0.066 0.083 0.458 66 S N -3.090 112.602 115.700 -0.014 0.000 3.073 66 S HA 0.116 4.542 4.470 -0.073 0.000 0.252 66 S C -1.720 172.824 174.600 -0.093 0.000 0.953 66 S CA -0.463 57.702 58.200 -0.057 0.000 1.105 66 S CB 0.975 64.150 63.200 -0.043 0.000 1.070 66 S HN -0.777 7.530 8.310 0.003 0.004 0.574 67 R N -1.787 118.659 120.500 -0.090 0.000 3.205 67 R HA -0.357 3.978 4.340 -0.008 0.000 0.249 67 R C -1.562 174.699 176.300 -0.065 0.000 0.937 67 R CA 1.304 57.334 56.100 -0.116 0.000 0.641 67 R CB -2.442 27.655 30.300 -0.337 0.000 1.114 67 R HN -0.045 8.087 8.270 -0.038 0.116 0.451 68 T N -8.352 106.192 114.554 -0.017 0.000 2.831 68 T HA 0.752 5.190 4.350 -0.036 -0.109 0.287 68 T C -1.835 172.866 174.700 0.002 0.000 1.070 68 T CA -2.291 59.797 62.100 -0.020 0.000 1.010 68 T CB 4.182 73.035 68.868 -0.024 0.000 1.264 68 T HN -0.023 8.115 8.240 0.011 0.109 0.532 69 V N -0.604 119.306 119.914 -0.008 0.000 2.777 69 V HA 0.673 5.015 4.120 0.012 -0.215 0.306 69 V C -1.964 174.128 176.094 -0.002 0.000 1.112 69 V CA -1.141 61.159 62.300 -0.000 0.000 0.917 69 V CB 4.569 36.386 31.823 -0.009 0.000 1.018 69 V HN 0.021 8.201 8.190 -0.017 0.000 0.426 70 A N 7.199 130.022 122.820 0.006 0.000 2.310 70 A HA 0.683 5.152 4.320 0.002 -0.147 0.299 70 A C -1.675 175.913 177.584 0.007 0.000 1.147 70 A CA -1.864 50.177 52.037 0.006 0.000 0.818 70 A CB 2.067 21.072 19.000 0.009 0.000 1.096 70 A HN 0.222 8.379 8.150 0.011 0.000 0.495 71 V N 1.741 121.660 119.914 0.007 0.000 2.588 71 V HA 0.559 4.932 4.120 0.011 -0.247 0.304 71 V C -1.485 174.617 176.094 0.013 0.000 1.042 71 V CA -1.525 60.781 62.300 0.010 0.000 0.877 71 V CB 3.486 35.314 31.823 0.010 0.000 0.996 71 V HN 0.732 8.814 8.190 0.006 0.112 0.425 72 K N 6.857 127.266 120.400 0.015 0.000 2.507 72 K HA 0.548 5.022 4.320 0.015 -0.145 0.252 72 K C -1.870 174.741 176.600 0.017 0.000 0.943 72 K CA -1.678 54.618 56.287 0.015 0.000 0.808 72 K CB 3.499 36.007 32.500 0.013 0.000 1.142 72 K HN 0.025 8.364 8.250 0.015 -0.079 0.426 73 Q N 8.372 128.183 119.800 0.019 0.000 2.293 73 Q HA 0.021 4.524 4.340 0.023 -0.149 0.263 73 Q C -0.719 175.291 176.000 0.017 0.000 1.002 73 Q CA 0.434 56.249 55.803 0.021 0.000 0.910 73 Q CB 0.477 29.229 28.738 0.023 0.000 1.185 73 Q HN 0.161 8.441 8.270 0.018 0.000 0.401 74 L N 5.548 126.781 121.223 0.017 0.000 2.858 74 L HA 0.402 4.750 4.340 0.013 0.000 0.251 74 L C -0.000 176.878 176.870 0.014 0.000 1.149 74 L CA -0.584 54.264 54.840 0.014 0.000 0.955 74 L CB 0.516 42.582 42.059 0.013 0.000 1.289 74 L HN 0.212 8.340 8.230 0.019 0.113 0.542 75 G N -0.178 108.632 108.800 0.017 0.000 2.773 75 G HA2 0.235 4.204 3.960 0.015 0.000 0.186 75 G HA3 0.235 4.392 3.960 0.020 -0.185 0.186 75 G C -1.674 173.236 174.900 0.017 0.000 1.411 75 G CA -0.371 44.739 45.100 0.017 0.000 1.054 75 G HN -0.533 7.721 8.290 0.020 0.048 0.579 76 V N -1.138 118.787 119.914 0.019 0.000 2.996 76 V HA 0.314 4.443 4.120 0.015 0.000 0.235 76 V C -0.472 175.634 176.094 0.021 0.000 1.205 76 V CA -0.193 62.117 62.300 0.017 0.000 1.225 76 V CB 1.612 33.444 31.823 0.015 0.000 0.995 76 V HN -0.010 8.193 8.190 0.021 0.000 0.484 77 N N 2.171 120.887 118.700 0.026 0.000 2.458 77 N HA 0.081 4.837 4.740 0.025 0.000 0.258 77 N C -2.395 173.134 175.510 0.033 0.000 1.219 77 N CA -0.453 52.616 53.050 0.031 0.000 0.902 77 N CB -0.220 38.294 38.487 0.044 0.000 1.076 77 N HN -0.298 8.098 8.380 0.028 0.000 0.455 78 P HA -0.009 4.623 4.420 0.027 -0.196 0.276 78 P C -0.733 176.591 177.300 0.039 0.000 1.253 78 P CA -0.442 62.674 63.100 0.026 0.000 0.766 78 P CB 0.541 32.249 31.700 0.014 0.000 0.845 79 S N 5.118 120.848 115.700 0.050 0.000 2.646 79 S HA 0.330 4.856 4.470 0.093 0.000 0.276 79 S C -0.884 173.765 174.600 0.082 0.000 1.222 79 S CA -0.406 57.840 58.200 0.077 0.000 1.014 79 S CB 2.615 65.861 63.200 0.075 0.000 0.991 79 S HN 0.248 8.840 8.310 0.043 -0.256 0.533 80 T N 4.605 119.244 114.554 0.140 0.000 2.809 80 T HA 0.467 5.052 4.350 0.099 -0.176 0.284 80 T C -1.377 173.438 174.700 0.192 0.000 0.992 80 T CA -0.140 62.059 62.100 0.165 0.000 0.957 80 T CB 1.697 70.668 68.868 0.171 0.000 0.942 80 T HN -0.095 8.262 8.240 0.196 0.000 0.439 81 V N 7.648 127.628 119.914 0.110 0.000 2.184 81 V HA 0.005 4.256 4.120 0.050 -0.101 0.262 81 V C -0.173 175.958 176.094 0.062 0.000 1.209 81 V CA -0.392 61.947 62.300 0.064 0.000 1.070 81 V CB -0.874 30.969 31.823 0.033 0.000 1.244 81 V HN 0.134 8.374 8.190 0.084 0.000 0.477 82 G N 7.648 116.502 108.800 0.089 0.000 4.045 82 G HA2 -0.328 3.656 3.960 0.040 0.000 0.261 82 G HA3 -0.328 3.658 3.960 0.043 0.000 0.261 82 G C -1.939 173.059 174.900 0.165 0.000 1.772 82 G CA 0.851 46.000 45.100 0.082 0.000 1.264 82 G HN -0.276 8.080 8.290 0.110 0.000 0.609 83 V N 3.335 123.306 119.914 0.096 0.000 3.199 83 V HA 0.166 4.341 4.120 0.092 0.000 0.331 83 V C -2.083 174.035 176.094 0.039 0.000 1.446 83 V CA -1.098 61.245 62.300 0.071 0.000 1.120 83 V CB 0.896 32.746 31.823 0.046 0.000 1.051 83 V HN -0.161 8.067 8.190 0.063 0.000 0.495 84 Q N 0.055 119.883 119.800 0.047 0.000 2.356 84 Q HA 0.186 4.536 4.340 0.016 0.000 0.270 84 Q C -1.713 174.306 176.000 0.033 0.000 1.058 84 Q CA -1.232 54.588 55.803 0.028 0.000 0.802 84 Q CB 2.550 31.301 28.738 0.022 0.000 1.303 84 Q HN -0.444 7.867 8.270 0.067 0.000 0.444 85 E N 4.883 125.092 120.200 0.016 0.000 2.331 85 E HA -0.093 4.372 4.350 0.026 -0.100 0.272 85 E C -0.698 175.913 176.600 0.019 0.000 1.036 85 E CA -0.016 56.394 56.400 0.016 0.000 0.864 85 E CB 0.998 30.698 29.700 -0.000 0.000 1.035 85 E HN 0.361 8.725 8.360 0.007 0.000 0.408 86 L N 5.492 126.731 121.223 0.026 0.000 2.578 86 L HA 0.372 4.724 4.340 0.019 0.000 0.259 86 L C -0.776 176.105 176.870 0.018 0.000 1.082 86 L CA -0.452 54.402 54.840 0.023 0.000 0.843 86 L CB 2.603 44.679 42.059 0.030 0.000 1.535 86 L HN 0.763 8.905 8.230 0.032 0.107 0.510 87 K N -2.835 117.575 120.400 0.017 0.000 2.469 87 K HA 0.365 4.693 4.320 0.014 0.000 0.268 87 K C -2.452 174.156 176.600 0.015 0.000 1.027 87 K CA -3.167 53.128 56.287 0.014 0.000 0.893 87 K CB 2.389 34.895 32.500 0.010 0.000 1.460 87 K HN 0.018 8.278 8.250 0.017 0.000 0.449 88 P HA -0.060 4.369 4.420 0.015 0.000 0.280 88 P C 0.077 177.384 177.300 0.011 0.000 1.300 88 P CA 0.649 63.757 63.100 0.013 0.000 0.785 88 P CB -0.956 30.751 31.700 0.012 0.000 0.874 89 G N 4.514 113.321 108.800 0.012 0.000 2.176 89 G HA2 -0.436 3.580 3.960 0.010 0.000 0.232 89 G HA3 -0.436 3.530 3.960 0.009 0.000 0.232 89 G C -1.070 173.836 174.900 0.010 0.000 0.986 89 G CA -0.097 45.009 45.100 0.010 0.000 0.643 89 G HN 0.246 8.544 8.290 0.013 0.000 0.522 90 L N 0.026 121.255 121.223 0.011 0.000 2.543 90 L HA 0.324 4.669 4.340 0.009 0.000 0.231 90 L C -1.322 175.555 176.870 0.012 0.000 1.194 90 L CA -0.736 54.111 54.840 0.011 0.000 0.823 90 L CB 1.261 43.327 42.059 0.012 0.000 1.374 90 L HN -0.597 7.489 8.230 0.013 0.152 0.507 91 S N -2.015 113.692 115.700 0.011 0.000 2.542 91 S HA 0.675 5.324 4.470 0.013 -0.171 0.276 91 S C -1.494 173.112 174.600 0.009 0.000 1.148 91 S CA -0.671 57.536 58.200 0.011 0.000 0.886 91 S CB 3.391 66.596 63.200 0.009 0.000 1.109 91 S HN -0.150 8.166 8.310 0.010 0.000 0.458 92 G N 2.224 111.030 108.800 0.009 0.000 2.975 92 G HA2 0.356 4.319 3.960 0.005 0.000 0.291 92 G HA3 0.356 4.321 3.960 0.009 0.000 0.291 92 G C -2.419 172.483 174.900 0.003 0.000 1.334 92 G CA -1.347 43.758 45.100 0.007 0.000 0.843 92 G HN 0.949 9.126 8.290 0.010 0.119 0.548 93 S N -0.495 115.205 115.700 -0.001 0.000 2.570 93 S HA 0.728 5.350 4.470 -0.005 -0.156 0.286 93 S C -1.534 173.058 174.600 -0.013 0.000 1.099 93 S CA -1.004 57.192 58.200 -0.007 0.000 0.913 93 S CB 3.137 66.331 63.200 -0.010 0.000 1.085 93 S HN -0.014 8.296 8.310 -0.001 0.000 0.480 94 L N 2.606 123.817 121.223 -0.021 0.000 2.385 94 L HA 0.293 4.741 4.340 -0.032 -0.127 0.273 94 L C -1.207 175.636 176.870 -0.046 0.000 0.990 94 L CA -0.474 54.346 54.840 -0.034 0.000 0.821 94 L CB 4.509 46.544 42.059 -0.040 0.000 1.279 94 L HN 0.889 8.997 8.230 -0.019 0.111 0.412 95 S N 2.018 117.685 115.700 -0.054 0.000 2.693 95 S HA 0.279 4.711 4.470 -0.064 0.000 0.276 95 S C -0.281 174.267 174.600 -0.086 0.000 1.192 95 S CA -0.829 57.331 58.200 -0.066 0.000 0.994 95 S CB 1.544 64.707 63.200 -0.061 0.000 1.012 95 S HN 0.233 8.863 8.310 -0.050 -0.351 0.550 96 L N 1.917 123.080 121.223 -0.100 0.000 2.638 96 L HA -0.339 3.920 4.340 -0.135 0.000 0.273 96 L C 0.451 177.251 176.870 -0.116 0.000 1.147 96 L CA 2.347 57.115 54.840 -0.121 0.000 0.941 96 L CB -1.092 40.889 42.059 -0.130 0.000 1.251 96 L HN 0.724 8.893 8.230 -0.102 0.000 0.479 97 G N 4.485 113.205 108.800 -0.135 0.000 2.352 97 G HA2 -0.291 3.634 3.960 -0.133 0.000 0.204 97 G HA3 -0.291 3.613 3.960 -0.094 0.000 0.204 97 G C -0.155 174.682 174.900 -0.106 0.000 1.004 97 G CA -0.594 44.435 45.100 -0.117 0.000 0.648 97 G HN 0.371 8.477 8.290 -0.161 0.087 0.491 98 D N 2.311 122.653 120.400 -0.097 0.000 2.419 98 D HA 0.021 4.619 4.640 -0.071 0.000 0.236 98 D C -0.547 175.679 176.300 -0.123 0.000 1.165 98 D CA 1.319 55.267 54.000 -0.087 0.000 0.882 98 D CB 0.731 41.490 40.800 -0.068 0.000 1.201 98 D HN -0.192 7.936 8.370 -0.094 0.186 0.443 99 V N -1.410 118.415 119.914 -0.148 0.000 2.975 99 V HA 0.043 4.182 4.120 -0.238 -0.162 0.318 99 V C -1.029 174.915 176.094 -0.251 0.000 1.077 99 V CA -1.380 60.759 62.300 -0.269 0.000 1.000 99 V CB 2.160 33.716 31.823 -0.446 0.000 1.066 99 V HN 0.012 8.135 8.190 -0.111 0.000 0.452 100 L N 3.079 124.125 121.223 -0.295 0.000 2.489 100 L HA 0.389 4.873 4.340 -0.070 -0.186 0.257 100 L C -1.134 175.666 176.870 -0.116 0.000 1.215 100 L CA -0.765 53.990 54.840 -0.141 0.000 0.915 100 L CB 0.879 42.900 42.059 -0.064 0.000 1.146 100 L HN -0.096 8.019 8.230 -0.342 -0.090 0.494 101 Y N 3.209 123.525 120.300 0.025 0.000 2.783 101 Y HA -0.173 4.638 4.550 0.054 -0.228 0.359 101 Y C 1.151 177.093 175.900 0.071 0.000 1.220 101 Y CA 1.359 59.484 58.100 0.041 0.000 1.649 101 Y CB -2.159 36.308 38.460 0.011 0.000 1.273 101 Y HN -0.050 8.234 8.280 0.007 0.000 0.506 102 L N 5.410 126.765 121.223 0.220 0.000 2.011 102 L HA -0.328 4.085 4.340 0.122 0.000 0.225 102 L C -0.329 176.657 176.870 0.195 0.000 1.084 102 L CA 3.824 58.776 54.840 0.187 0.000 0.791 102 L CB 0.564 42.738 42.059 0.193 0.000 0.898 102 L HN 0.029 8.382 8.230 0.205 0.000 0.440 103 V N -7.030 113.043 119.914 0.265 0.000 3.282 103 V HA -0.004 4.196 4.120 0.134 0.000 0.295 103 V C -1.344 174.836 176.094 0.144 0.000 1.451 103 V CA -1.984 60.427 62.300 0.186 0.000 1.062 103 V CB 2.361 34.284 31.823 0.166 0.000 1.128 103 V HN -0.837 7.579 8.190 0.376 0.000 0.456 104 N N 4.462 123.199 118.700 0.062 0.000 2.708 104 N HA -0.334 4.394 4.740 -0.020 0.000 0.249 104 N C 0.100 175.554 175.510 -0.093 0.000 1.097 104 N CA 1.626 54.667 53.050 -0.014 0.000 0.710 104 N CB -0.467 38.014 38.487 -0.010 0.000 1.032 104 N HN 0.891 9.305 8.380 0.057 0.000 0.551 105 G N -5.355 103.389 108.800 -0.092 0.000 2.269 105 G HA2 -0.359 3.379 3.960 -0.369 0.000 0.277 105 G HA3 -0.359 3.339 3.960 -0.436 0.000 0.277 105 G C -0.497 174.309 174.900 -0.158 0.000 1.008 105 G CA 0.905 45.821 45.100 -0.307 0.000 0.774 105 G HN 0.208 8.465 8.290 -0.022 0.020 0.511 106 L N -2.384 118.820 121.223 -0.032 0.000 2.391 106 L HA 0.324 4.652 4.340 -0.020 0.000 0.266 106 L C -0.821 176.040 176.870 -0.016 0.000 1.035 106 L CA -2.193 52.534 54.840 -0.188 0.000 0.877 106 L CB 2.666 44.294 42.059 -0.718 0.000 1.504 106 L HN -0.068 7.965 8.230 -0.026 0.181 0.503 107 Y N -5.128 115.249 120.300 0.128 0.000 2.980 107 Y HA -0.238 4.341 4.550 0.048 0.000 0.199 107 Y C -2.480 173.438 175.900 0.029 0.000 1.319 107 Y CA -1.347 56.794 58.100 0.069 0.000 0.877 107 Y CB -2.350 36.144 38.460 0.057 0.000 1.259 107 Y HN 0.315 8.299 8.280 -0.493 0.000 0.437 108 P HA 0.035 4.271 4.420 -0.307 0.000 0.280 108 P C -1.567 175.664 177.300 -0.115 0.000 1.244 108 P CA -0.601 62.375 63.100 -0.206 0.000 0.784 108 P CB 0.689 32.155 31.700 -0.390 0.000 0.913 109 L N 2.983 124.116 121.223 -0.149 0.000 2.324 109 L HA 0.207 4.516 4.340 -0.052 0.000 0.274 109 L C 0.233 177.025 176.870 -0.130 0.000 1.012 109 L CA -1.539 53.247 54.840 -0.089 0.000 0.859 109 L CB -0.199 41.833 42.059 -0.046 0.000 1.224 109 L HN 0.124 8.305 8.230 -0.217 -0.082 0.429 110 T N 7.266 121.749 114.554 -0.120 0.000 2.814 110 T HA 0.003 4.431 4.350 -0.160 -0.173 0.297 110 T C -0.992 173.589 174.700 -0.198 0.000 0.956 110 T CA 1.561 63.572 62.100 -0.148 0.000 1.123 110 T CB 0.761 69.558 68.868 -0.118 0.000 0.902 110 T HN 0.123 8.312 8.240 -0.085 0.000 0.528 111 L N 8.530 129.626 121.223 -0.213 0.000 2.319 111 L HA 0.261 4.543 4.340 -0.290 -0.115 0.280 111 L C -1.548 175.068 176.870 -0.423 0.000 1.099 111 L CA 0.130 54.806 54.840 -0.275 0.000 0.828 111 L CB 0.892 42.843 42.059 -0.179 0.000 1.150 111 L HN 0.008 8.132 8.230 -0.178 0.000 0.442 112 R N 5.674 125.709 120.500 -0.774 0.000 2.837 112 R HA 0.391 4.377 4.340 -0.590 0.000 0.271 112 R C -2.994 172.645 176.300 -1.102 0.000 0.993 112 R CA -1.798 53.638 56.100 -1.108 0.000 0.931 112 R CB 4.630 33.652 30.300 -2.130 0.000 1.206 112 R HN 1.090 8.746 8.270 -0.842 0.109 0.474 113 W N 2.397 123.292 121.300 -0.676 0.000 2.739 113 W HA 0.667 5.339 4.660 -0.266 -0.172 0.331 113 W C -1.607 175.044 176.519 0.220 0.000 1.049 113 W CA -2.400 54.812 57.345 -0.221 0.000 1.234 113 W CB 2.660 32.051 29.460 -0.114 0.000 1.404 113 W HN 0.107 8.199 8.180 -0.147 0.000 0.477 114 S N 4.042 119.757 115.700 0.025 0.000 2.564 114 S HA 0.060 4.760 4.470 0.384 0.000 0.278 114 S C -1.099 173.379 174.600 -0.203 0.000 1.333 114 S CA 0.848 59.081 58.200 0.056 0.000 1.048 114 S CB 1.068 64.252 63.200 -0.026 0.000 0.900 114 S HN 0.893 9.003 8.310 -0.141 0.115 0.505 115 G N 3.683 112.557 108.800 0.124 0.000 2.160 115 G HA2 0.169 4.247 3.960 0.197 0.000 0.288 115 G HA3 0.169 4.368 3.960 0.398 0.000 0.288 115 G C -2.658 172.332 174.900 0.150 0.000 1.335 115 G CA -0.910 44.326 45.100 0.227 0.000 1.249 115 G HN -0.045 8.339 8.290 0.158 0.000 0.614 116 P HA 0.271 4.729 4.420 0.064 0.000 0.276 116 P C -0.517 176.828 177.300 0.075 0.000 1.252 116 P CA -0.883 62.258 63.100 0.068 0.000 0.802 116 P CB 0.819 32.543 31.700 0.040 0.000 1.035 117 S N 0.055 115.789 115.700 0.057 0.000 2.747 117 S HA 0.040 4.546 4.470 0.061 0.000 0.300 117 S C -0.015 174.609 174.600 0.039 0.000 1.121 117 S CA -0.315 57.916 58.200 0.052 0.000 0.995 117 S CB 1.375 64.603 63.200 0.046 0.000 1.113 117 S HN -0.212 8.126 8.310 0.047 0.000 0.547 118 S N 0.440 116.161 115.700 0.035 0.000 3.030 118 S HA -0.177 4.308 4.470 0.026 0.000 0.855 118 S C -0.652 173.965 174.600 0.028 0.000 0.973 118 S CA 0.319 58.536 58.200 0.028 0.000 1.342 118 S CB 0.212 63.425 63.200 0.022 0.000 0.961 118 S HN 0.246 8.578 8.310 0.037 0.000 0.275 119 G N 0.000 108.816 108.800 0.026 0.000 5.446 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 119 G CA 0.000 45.115 45.100 0.026 0.000 0.502 119 G HN 0.000 8.304 8.290 0.024 0.000 0.925