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 1ujd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHYI FPHARIKITR DSKDHTVSGN GLGIRIVGGK EIPGHSGEIG DATA SEQUENCE AYIAKILPGG SAEQTGKLME GMQVLEWNGI PLTSKTYEEV QSIISQQSGE DATA SEQUENCE AEICVRLDLN MSGPSSG 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N 0.756 116.449 115.700 -0.010 0.000 4.476 2 S HA 0.075 4.537 4.470 -0.013 0.000 0.193 2 S C 0.318 174.901 174.600 -0.029 0.000 1.131 2 S CA -0.153 58.038 58.200 -0.016 0.000 1.198 2 S CB 0.564 63.757 63.200 -0.011 0.000 1.566 2 S HN 0.455 8.757 8.310 -0.013 0.000 0.507 3 S N 2.856 118.537 115.700 -0.032 0.000 2.681 3 S HA 0.202 4.641 4.470 -0.051 0.000 0.299 3 S C -0.706 173.877 174.600 -0.030 0.000 1.113 3 S CA -0.561 57.613 58.200 -0.043 0.000 1.013 3 S CB 0.836 64.001 63.200 -0.059 0.000 1.076 3 S HN -0.232 8.064 8.310 -0.024 0.000 0.534 4 G N 0.500 109.282 108.800 -0.031 0.000 2.573 4 G HA2 0.217 4.166 3.960 -0.018 0.000 0.178 4 G HA3 0.217 4.164 3.960 -0.021 0.000 0.178 4 G C -0.852 174.036 174.900 -0.020 0.000 1.706 4 G CA 0.125 45.212 45.100 -0.022 0.000 0.760 4 G HN 0.258 8.524 8.290 -0.039 0.000 0.778 5 S N 3.165 118.852 115.700 -0.021 0.000 2.423 5 S HA 0.001 4.463 4.470 -0.014 0.000 0.302 5 S C -0.333 174.255 174.600 -0.020 0.000 1.143 5 S CA 0.289 58.478 58.200 -0.018 0.000 1.080 5 S CB -0.032 63.158 63.200 -0.017 0.000 1.081 5 S HN -0.050 8.246 8.310 -0.023 0.000 0.522 6 S N 2.391 118.084 115.700 -0.012 0.000 3.215 6 S HA -0.194 4.279 4.470 0.006 0.000 0.857 6 S C -0.549 174.041 174.600 -0.017 0.000 1.076 6 S CA 0.932 59.130 58.200 -0.004 0.000 1.173 6 S CB 0.464 63.665 63.200 0.001 0.000 0.827 6 S HN 0.260 8.564 8.310 -0.009 0.000 0.258 7 G N 2.516 111.317 108.800 0.002 0.000 4.713 7 G HA2 0.222 4.114 3.960 -0.113 0.000 0.318 7 G HA3 0.222 4.160 3.960 -0.037 0.000 0.318 7 G C -1.996 172.898 174.900 -0.009 0.000 1.435 7 G CA -0.060 45.012 45.100 -0.047 0.000 0.965 7 G HN 0.076 8.387 8.290 0.035 0.000 0.542 8 H N 0.592 119.572 119.070 -0.150 0.000 2.615 8 H HA 0.273 4.848 4.556 0.032 0.000 0.346 8 H C -1.376 173.738 175.328 -0.357 0.000 1.200 8 H CA -1.919 54.064 56.048 -0.107 0.000 1.264 8 H CB 1.807 31.563 29.762 -0.011 0.000 1.699 8 H HN -0.474 7.810 8.280 0.006 0.000 0.567 9 Y N -0.171 119.405 120.300 -1.208 0.000 2.631 9 Y HA 0.091 4.135 4.550 -0.844 0.000 0.328 9 Y C 0.164 175.339 175.900 -1.208 0.000 1.118 9 Y CA -0.836 56.526 58.100 -1.231 0.000 1.206 9 Y CB 2.630 40.065 38.460 -1.708 0.000 1.337 9 Y HN 0.305 7.685 8.280 -1.500 0.000 0.515 10 I N -3.259 116.880 120.570 -0.718 0.000 2.761 10 I HA -0.028 3.980 4.170 -0.270 0.000 0.261 10 I C -0.360 175.646 176.117 -0.184 0.000 1.198 10 I CA 1.380 62.475 61.300 -0.341 0.000 1.482 10 I CB 0.201 38.112 38.000 -0.149 0.000 1.100 10 I HN -0.142 7.621 8.210 -0.745 0.000 0.445 11 F N -1.541 118.410 119.950 0.001 0.000 2.497 11 F HA 0.616 5.174 4.527 0.052 0.000 0.331 11 F C -2.811 173.052 175.800 0.104 0.000 1.060 11 F CA -4.485 53.540 58.000 0.041 0.000 0.989 11 F CB -1.066 37.948 39.000 0.022 0.000 1.245 11 F HN -0.616 6.805 8.300 -1.424 0.024 0.486 12 P HA 0.164 4.829 4.420 0.409 0.000 0.281 12 P C -1.830 175.733 177.300 0.439 0.000 1.286 12 P CA 0.041 63.364 63.100 0.372 0.000 0.772 12 P CB 0.258 32.092 31.700 0.224 0.000 0.862 13 H N 3.060 122.305 119.070 0.292 0.000 2.894 13 H HA 0.166 4.918 4.556 0.151 -0.106 0.368 13 H C -1.792 173.627 175.328 0.151 0.000 1.181 13 H CA -1.729 54.445 56.048 0.210 0.000 1.146 13 H CB 3.252 33.150 29.762 0.227 0.000 1.839 13 H HN 0.030 8.671 8.280 0.601 0.000 0.557 14 A N 0.852 123.561 122.820 -0.184 0.000 2.409 14 A HA 0.273 4.409 4.320 -0.306 0.000 0.300 14 A C -1.400 176.058 177.584 -0.209 0.000 1.273 14 A CA -1.129 50.771 52.037 -0.229 0.000 0.774 14 A CB 1.415 20.376 19.000 -0.066 0.000 1.144 14 A HN 0.546 8.702 8.150 0.011 0.000 0.472 15 R N 5.945 126.256 120.500 -0.316 0.000 2.296 15 R HA 0.209 4.689 4.340 0.011 -0.133 0.327 15 R C -1.335 174.938 176.300 -0.045 0.000 1.137 15 R CA -0.679 55.372 56.100 -0.081 0.000 1.020 15 R CB -0.644 29.677 30.300 0.035 0.000 1.110 15 R HN 0.248 8.242 8.270 -0.461 0.000 0.499 16 I N 5.109 125.667 120.570 -0.020 0.000 2.530 16 I HA 0.163 4.318 4.170 -0.025 0.000 0.297 16 I C -1.733 174.370 176.117 -0.024 0.000 1.011 16 I CA -1.562 59.727 61.300 -0.018 0.000 1.107 16 I CB 4.175 42.169 38.000 -0.009 0.000 1.285 16 I HN -0.102 8.108 8.210 -0.000 0.000 0.436 17 K N 4.085 124.465 120.400 -0.032 0.000 2.095 17 K HA 0.405 4.755 4.320 -0.090 -0.084 0.252 17 K C -0.842 175.738 176.600 -0.032 0.000 0.977 17 K CA -0.731 55.523 56.287 -0.055 0.000 0.900 17 K CB 1.772 34.238 32.500 -0.057 0.000 1.060 17 K HN 0.003 8.237 8.250 -0.026 0.000 0.449 18 I N 2.264 122.808 120.570 -0.043 0.000 2.410 18 I HA 0.306 4.482 4.170 0.010 0.000 0.286 18 I C -0.842 175.273 176.117 -0.004 0.000 1.009 18 I CA -0.851 60.449 61.300 0.000 0.000 1.111 18 I CB 2.123 40.152 38.000 0.050 0.000 1.262 18 I HN 0.953 9.004 8.210 -0.088 0.106 0.443 19 T N 4.435 118.991 114.554 0.004 0.000 2.910 19 T HA -0.012 4.335 4.350 -0.005 0.000 0.293 19 T C -1.166 173.544 174.700 0.017 0.000 1.015 19 T CA -1.054 61.048 62.100 0.004 0.000 1.094 19 T CB 0.986 69.855 68.868 0.002 0.000 0.968 19 T HN 0.119 8.363 8.240 0.007 0.000 0.521 20 R N 3.363 123.873 120.500 0.016 0.000 2.410 20 R HA 0.049 4.409 4.340 0.033 0.000 0.288 20 R C -0.452 175.861 176.300 0.021 0.000 1.051 20 R CA 0.158 56.273 56.100 0.024 0.000 1.021 20 R CB 1.053 31.368 30.300 0.024 0.000 1.032 20 R HN 0.241 8.517 8.270 0.009 0.000 0.481 21 D N 5.075 125.490 120.400 0.025 0.000 2.233 21 D HA 0.176 4.828 4.640 0.019 0.000 0.240 21 D C -0.379 175.934 176.300 0.022 0.000 1.074 21 D CA 0.039 54.052 54.000 0.022 0.000 0.838 21 D CB 1.556 42.371 40.800 0.026 0.000 1.124 21 D HN 0.334 8.722 8.370 0.030 0.000 0.475 22 S N 2.848 118.558 115.700 0.018 0.000 2.416 22 S HA 0.015 4.495 4.470 0.016 0.000 0.302 22 S C -0.290 174.320 174.600 0.017 0.000 1.120 22 S CA 0.382 58.592 58.200 0.016 0.000 1.067 22 S CB 0.100 63.307 63.200 0.012 0.000 1.057 22 S HN 0.318 8.637 8.310 0.016 0.000 0.518 23 K N 3.104 123.515 120.400 0.018 0.000 6.951 23 K HA -0.207 4.123 4.320 0.016 0.000 0.575 23 K C -1.965 174.653 176.600 0.030 0.000 2.580 23 K CA 1.155 57.453 56.287 0.018 0.000 2.030 23 K CB -0.064 32.442 32.500 0.010 0.000 2.303 23 K HN 0.391 8.652 8.250 0.018 0.000 0.183 24 D N -0.134 120.292 120.400 0.043 0.000 2.034 24 D HA 0.027 4.703 4.640 0.060 0.000 0.239 24 D C -1.396 174.988 176.300 0.140 0.000 1.437 24 D CA 1.100 55.144 54.000 0.074 0.000 1.115 24 D CB 0.771 41.614 40.800 0.071 0.000 2.733 24 D HN 0.275 8.666 8.370 0.035 0.000 0.258 25 H N -0.715 118.359 119.070 0.006 0.000 3.738 25 H HA 0.251 4.810 4.556 0.005 0.000 0.340 25 H C -1.753 173.579 175.328 0.005 0.000 1.325 25 H CA 0.513 56.564 56.048 0.005 0.000 1.413 25 H CB 0.177 29.942 29.762 0.005 0.000 2.689 25 H HN -0.231 8.120 8.280 0.118 0.000 0.628 26 T N 1.635 116.182 114.554 -0.013 0.000 2.749 26 T HA 0.175 4.527 4.350 0.003 0.000 0.310 26 T C -1.937 172.743 174.700 -0.033 0.000 1.496 26 T CA 0.008 62.107 62.100 -0.001 0.000 1.006 26 T CB 1.024 69.916 68.868 0.041 0.000 1.457 26 T HN -0.234 7.980 8.240 -0.042 0.000 0.497 27 V N 4.608 124.510 119.914 -0.021 0.000 3.535 27 V HA 0.277 4.385 4.120 -0.019 0.000 0.439 27 V C -1.429 174.660 176.094 -0.008 0.000 1.462 27 V CA 0.846 63.133 62.300 -0.022 0.000 1.966 27 V CB 0.278 32.078 31.823 -0.038 0.000 1.026 27 V HN 0.134 8.319 8.190 -0.007 0.000 0.579 28 S N 2.075 117.775 115.700 0.000 0.000 4.074 28 S HA 0.233 4.704 4.470 0.001 0.000 0.220 28 S C -0.289 174.315 174.600 0.007 0.000 1.164 28 S CA 0.186 58.388 58.200 0.004 0.000 1.020 28 S CB 0.772 63.976 63.200 0.007 0.000 1.299 28 S HN 0.420 8.731 8.310 0.003 0.000 0.509 29 G N 2.328 111.134 108.800 0.011 0.000 3.199 29 G HA2 -0.240 3.730 3.960 0.017 0.000 0.680 29 G HA3 -0.240 3.728 3.960 0.013 0.000 0.680 29 G C -1.894 173.016 174.900 0.017 0.000 1.197 29 G CA 0.076 45.185 45.100 0.015 0.000 1.143 29 G HN 0.009 8.307 8.290 0.013 0.000 0.492 30 N N 1.981 120.694 118.700 0.021 0.000 2.402 30 N HA 0.226 4.974 4.740 0.014 0.000 0.294 30 N C -0.055 175.473 175.510 0.029 0.000 1.203 30 N CA -0.820 52.242 53.050 0.019 0.000 0.838 30 N CB 2.322 40.819 38.487 0.017 0.000 1.306 30 N HN -0.163 8.232 8.380 0.024 0.000 0.510 31 G N 0.892 109.709 108.800 0.028 0.000 3.714 31 G HA2 0.145 4.148 3.960 0.070 0.000 0.276 31 G HA3 0.145 4.139 3.960 0.056 0.000 0.276 31 G C -1.225 173.718 174.900 0.072 0.000 1.058 31 G CA -0.624 44.510 45.100 0.057 0.000 1.700 31 G HN 0.336 8.633 8.290 0.010 0.000 0.605 32 L N -1.898 119.366 121.223 0.068 0.000 0.586 32 L HA -0.375 4.003 4.340 0.063 0.000 0.356 32 L C 1.135 178.030 176.870 0.043 0.000 1.004 32 L CA -0.349 54.536 54.840 0.075 0.000 1.223 32 L CB -0.290 41.850 42.059 0.136 0.000 0.012 32 L HN -0.737 7.483 8.230 0.057 0.044 0.092 33 G N 0.928 109.751 108.800 0.038 0.000 3.284 33 G HA2 -0.008 3.955 3.960 0.005 0.000 0.251 33 G HA3 -0.008 3.963 3.960 0.018 0.000 0.251 33 G C -1.727 173.177 174.900 0.007 0.000 0.913 33 G CA 0.042 45.151 45.100 0.016 0.000 1.947 33 G HN 0.458 8.776 8.290 0.045 0.000 0.635 34 I N 0.256 120.819 120.570 -0.012 0.000 2.466 34 I HA 0.219 4.370 4.170 -0.032 0.000 0.289 34 I C -2.045 173.981 176.117 -0.150 0.000 1.026 34 I CA -0.693 60.578 61.300 -0.049 0.000 1.078 34 I CB 2.644 40.655 38.000 0.019 0.000 1.249 34 I HN -0.252 7.870 8.210 -0.017 0.078 0.429 35 R N 8.185 128.589 120.500 -0.160 0.000 2.480 35 R HA 0.385 4.565 4.340 -0.267 0.000 0.306 35 R C -2.209 173.911 176.300 -0.300 0.000 0.958 35 R CA -1.993 53.972 56.100 -0.225 0.000 0.861 35 R CB 2.769 32.974 30.300 -0.157 0.000 1.171 35 R HN -0.075 8.126 8.270 -0.116 0.000 0.445 36 I N 2.415 122.731 120.570 -0.423 0.000 2.569 36 I HA 0.369 4.494 4.170 -0.515 -0.264 0.290 36 I C -1.108 174.610 176.117 -0.665 0.000 1.088 36 I CA -1.032 59.962 61.300 -0.509 0.000 1.047 36 I CB 3.452 41.193 38.000 -0.432 0.000 1.237 36 I HN 0.291 8.231 8.210 -0.450 0.000 0.421 37 V N 5.741 125.126 119.914 -0.882 0.000 2.398 37 V HA 0.259 3.749 4.120 -1.051 0.000 0.286 37 V C -0.910 174.859 176.094 -0.542 0.000 1.026 37 V CA -1.551 60.225 62.300 -0.873 0.000 0.868 37 V CB 2.748 34.123 31.823 -0.747 0.000 0.982 37 V HN 1.040 8.426 8.190 -1.184 0.093 0.443 38 G N 3.789 112.355 108.800 -0.390 0.000 2.531 38 G HA2 0.228 4.291 3.960 -0.096 0.000 0.313 38 G HA3 0.228 4.104 3.960 -0.140 0.000 0.313 38 G C -0.435 174.487 174.900 0.036 0.000 1.238 38 G CA -1.974 43.046 45.100 -0.133 0.000 0.994 38 G HN -0.009 7.925 8.290 -0.593 0.000 0.493 39 G N -1.807 107.023 108.800 0.049 0.000 2.295 39 G HA2 -0.466 3.523 3.960 0.048 0.000 0.287 39 G HA3 -0.466 3.550 3.960 0.094 0.000 0.287 39 G C -0.915 174.048 174.900 0.104 0.000 1.055 39 G CA 0.798 45.944 45.100 0.076 0.000 0.922 39 G HN 0.300 8.601 8.290 0.017 0.000 0.503 40 K N -0.273 120.194 120.400 0.111 0.000 2.426 40 K HA 0.225 4.602 4.320 0.095 0.000 0.254 40 K C -0.956 175.667 176.600 0.038 0.000 0.936 40 K CA -1.683 54.673 56.287 0.115 0.000 0.801 40 K CB 3.043 35.698 32.500 0.258 0.000 1.139 40 K HN -0.450 7.856 8.250 0.094 0.000 0.424 41 E N 5.419 125.624 120.200 0.007 0.000 2.442 41 E HA -0.145 4.408 4.350 -0.007 -0.207 0.262 41 E C -0.021 176.560 176.600 -0.031 0.000 1.004 41 E CA 1.159 57.553 56.400 -0.010 0.000 0.928 41 E CB 0.570 30.266 29.700 -0.008 0.000 0.937 41 E HN 0.356 8.723 8.360 0.011 0.000 0.446 42 I N 5.906 126.463 120.570 -0.023 0.000 2.396 42 I HA 0.310 4.452 4.170 -0.047 0.000 0.292 42 I C -1.910 174.209 176.117 0.004 0.000 0.999 42 I CA -2.758 58.529 61.300 -0.022 0.000 1.310 42 I CB 0.994 38.973 38.000 -0.036 0.000 1.404 42 I HN 0.340 8.542 8.210 -0.014 0.000 0.496 43 P HA 0.062 4.474 4.420 -0.014 0.000 0.277 43 P C -0.331 176.971 177.300 0.004 0.000 1.354 43 P CA -0.110 62.980 63.100 -0.016 0.000 0.891 43 P CB -0.917 30.760 31.700 -0.039 0.000 1.058 44 G N 2.746 111.555 108.800 0.015 0.000 3.131 44 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.198 44 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.198 44 G C -1.188 173.721 174.900 0.015 0.000 1.435 44 G CA -0.314 44.789 45.100 0.005 0.000 1.016 44 G HN -0.264 8.036 8.290 0.017 0.000 0.499 45 H N 2.836 121.888 119.070 -0.032 0.000 3.058 45 H HA -0.122 4.421 4.556 -0.020 0.000 0.347 45 H C -0.151 175.168 175.328 -0.014 0.000 1.087 45 H CA 0.924 56.958 56.048 -0.024 0.000 1.375 45 H CB 0.791 30.535 29.762 -0.030 0.000 1.312 45 H HN -0.017 8.368 8.280 0.175 0.000 0.607 46 S N 1.269 117.009 115.700 0.067 0.000 3.024 46 S HA -0.176 4.310 4.470 0.025 0.000 0.316 46 S C -0.036 174.618 174.600 0.089 0.000 1.197 46 S CA 0.850 59.083 58.200 0.055 0.000 1.097 46 S CB -0.680 62.535 63.200 0.024 0.000 1.471 46 S HN 0.142 8.434 8.310 -0.030 0.000 0.543 47 G N 4.900 113.739 108.800 0.066 0.000 2.369 47 G HA2 -0.364 3.733 3.960 0.037 0.000 0.286 47 G HA3 -0.364 3.617 3.960 0.036 0.000 0.286 47 G C -1.241 173.692 174.900 0.055 0.000 0.938 47 G CA 0.892 46.021 45.100 0.048 0.000 1.271 47 G HN -0.257 8.064 8.290 0.053 0.000 0.488 48 E N -0.885 119.352 120.200 0.061 0.000 2.312 48 E HA 0.244 4.602 4.350 0.014 0.000 0.267 48 E C -1.876 174.701 176.600 -0.038 0.000 0.894 48 E CA -1.798 54.607 56.400 0.007 0.000 0.773 48 E CB 3.421 33.107 29.700 -0.024 0.000 1.241 48 E HN -0.433 7.974 8.360 0.078 0.000 0.432 49 I N -2.308 118.234 120.570 -0.047 0.000 2.793 49 I HA 0.717 4.938 4.170 -0.020 -0.062 0.313 49 I C -0.550 175.528 176.117 -0.064 0.000 0.998 49 I CA -1.784 59.496 61.300 -0.033 0.000 1.140 49 I CB 3.526 41.525 38.000 -0.001 0.000 1.327 49 I HN 0.012 8.197 8.210 -0.041 0.000 0.491 50 G N -0.479 108.305 108.800 -0.027 0.000 2.650 50 G HA2 0.444 4.374 3.960 -0.050 0.000 0.310 50 G HA3 0.444 4.368 3.960 -0.060 0.000 0.310 50 G C -3.024 171.888 174.900 0.020 0.000 1.270 50 G CA -0.207 44.873 45.100 -0.033 0.000 0.810 50 G HN 0.317 8.585 8.290 0.013 0.030 0.493 51 A N -1.199 121.627 122.820 0.009 0.000 2.371 51 A HA 1.097 5.632 4.320 -0.014 -0.222 0.311 51 A C -2.138 175.474 177.584 0.046 0.000 1.068 51 A CA -2.130 49.895 52.037 -0.019 0.000 0.744 51 A CB 3.169 22.106 19.000 -0.105 0.000 1.239 51 A HN 0.198 8.342 8.150 -0.011 0.000 0.435 52 Y N -1.207 119.036 120.300 -0.095 0.000 2.553 52 Y HA 0.834 5.497 4.550 -0.064 -0.152 0.347 52 Y C -1.955 173.893 175.900 -0.088 0.000 1.019 52 Y CA -3.045 55.010 58.100 -0.075 0.000 1.032 52 Y CB 3.002 41.427 38.460 -0.057 0.000 1.284 52 Y HN 0.736 8.825 8.280 -0.318 0.000 0.466 53 I N 2.489 123.049 120.570 -0.017 0.000 2.574 53 I HA 0.089 4.313 4.170 -0.223 -0.188 0.291 53 I C 0.811 176.902 176.117 -0.044 0.000 1.131 53 I CA 0.528 61.771 61.300 -0.096 0.000 1.352 53 I CB -1.256 36.736 38.000 -0.012 0.000 1.431 53 I HN 0.229 8.497 8.210 0.097 0.000 0.543 54 A N 9.772 132.423 122.820 -0.281 0.000 1.869 54 A HA -0.278 4.110 4.320 0.114 0.000 0.218 54 A C -0.663 176.947 177.584 0.043 0.000 1.203 54 A CA 3.021 54.996 52.037 -0.103 0.000 0.638 54 A CB 0.014 18.897 19.000 -0.194 0.000 0.831 54 A HN 0.390 8.192 8.150 -0.456 0.074 0.450 55 K N -4.333 116.057 120.400 -0.017 0.000 2.614 55 K HA 0.150 4.487 4.320 0.029 0.000 0.293 55 K C -2.518 174.075 176.600 -0.012 0.000 1.045 55 K CA -1.111 55.180 56.287 0.007 0.000 0.880 55 K CB 1.901 34.410 32.500 0.015 0.000 1.552 55 K HN -0.842 7.366 8.250 -0.070 0.000 0.404 56 I N -0.620 119.949 120.570 -0.000 0.000 2.545 56 I HA 0.186 4.350 4.170 -0.010 0.000 0.292 56 I C -0.397 175.720 176.117 -0.000 0.000 1.040 56 I CA -1.370 59.929 61.300 -0.001 0.000 1.068 56 I CB 2.684 40.689 38.000 0.008 0.000 1.251 56 I HN 0.102 8.316 8.210 0.007 0.000 0.424 57 L N 6.066 127.288 121.223 -0.001 0.000 2.479 57 L HA 0.076 4.415 4.340 -0.002 0.000 0.270 57 L C -1.416 175.454 176.870 -0.000 0.000 1.236 57 L CA -0.877 53.962 54.840 -0.001 0.000 0.823 57 L CB -0.057 42.003 42.059 0.001 0.000 1.098 57 L HN 0.057 8.285 8.230 -0.002 0.000 0.500 58 P HA -0.045 4.372 4.420 -0.005 0.000 0.273 58 P C -0.364 176.930 177.300 -0.009 0.000 1.428 58 P CA -0.415 62.680 63.100 -0.008 0.000 0.995 58 P CB -0.697 30.994 31.700 -0.015 0.000 1.286 59 G N 6.387 115.185 108.800 -0.003 0.000 2.351 59 G HA2 -0.358 3.603 3.960 0.002 0.000 0.297 59 G HA3 -0.358 3.598 3.960 -0.006 0.000 0.297 59 G C -0.686 174.215 174.900 0.003 0.000 1.054 59 G CA 0.369 45.468 45.100 -0.001 0.000 1.123 59 G HN -0.171 8.365 8.290 -0.000 -0.246 0.512 60 G N -1.037 107.768 108.800 0.009 0.000 2.641 60 G HA2 0.278 4.247 3.960 0.015 0.000 0.239 60 G HA3 0.278 4.248 3.960 0.016 0.000 0.239 60 G C -0.111 174.802 174.900 0.022 0.000 1.402 60 G CA -1.422 43.687 45.100 0.015 0.000 1.046 60 G HN -0.700 7.596 8.290 0.009 0.000 0.565 61 S N 0.175 115.893 115.700 0.031 0.000 2.387 61 S HA -0.237 4.250 4.470 0.029 0.000 0.226 61 S C 1.894 176.519 174.600 0.041 0.000 1.026 61 S CA 3.446 61.668 58.200 0.037 0.000 0.972 61 S CB 0.123 63.352 63.200 0.047 0.000 0.814 61 S HN 0.343 8.673 8.310 0.033 0.000 0.477 62 A N 0.872 123.721 122.820 0.048 0.000 1.873 62 A HA -0.222 4.138 4.320 0.067 0.000 0.215 62 A C 1.721 179.327 177.584 0.036 0.000 1.186 62 A CA 2.862 54.932 52.037 0.054 0.000 0.616 62 A CB -0.629 18.406 19.000 0.058 0.000 0.823 62 A HN 0.006 8.183 8.150 0.046 0.000 0.442 63 E N -2.248 117.968 120.200 0.026 0.000 2.150 63 E HA -0.380 3.982 4.350 0.020 0.000 0.193 63 E C 1.756 178.366 176.600 0.016 0.000 0.985 63 E CA 2.349 58.761 56.400 0.019 0.000 0.814 63 E CB -0.270 29.438 29.700 0.013 0.000 0.752 63 E HN 0.196 8.571 8.360 0.025 0.000 0.466 64 Q N -3.302 116.508 119.800 0.018 0.000 2.133 64 Q HA -0.328 4.019 4.340 0.011 0.000 0.208 64 Q C 2.298 178.305 176.000 0.012 0.000 0.991 64 Q CA 2.772 58.584 55.803 0.014 0.000 0.867 64 Q CB -0.014 28.733 28.738 0.016 0.000 0.911 64 Q HN -0.224 7.847 8.270 0.021 0.212 0.417 65 T N -5.389 109.174 114.554 0.016 0.000 2.684 65 T HA -0.276 4.079 4.350 0.008 0.000 0.267 65 T C 1.373 176.079 174.700 0.009 0.000 1.036 65 T CA 1.650 63.757 62.100 0.012 0.000 1.148 65 T CB 0.475 69.352 68.868 0.016 0.000 0.863 65 T HN -0.644 7.612 8.240 0.021 -0.003 0.436 66 G N 0.155 108.962 108.800 0.012 0.000 2.308 66 G HA2 -0.452 3.568 3.960 0.010 0.000 0.221 66 G HA3 -0.452 3.512 3.960 0.007 0.000 0.221 66 G C 0.488 175.395 174.900 0.011 0.000 1.032 66 G CA 0.182 45.288 45.100 0.010 0.000 0.623 66 G HN -0.555 7.674 8.290 0.016 0.071 0.506 67 K N 0.338 120.744 120.400 0.010 0.000 1.973 67 K HA -0.110 4.214 4.320 0.008 0.000 0.210 67 K C 0.468 177.078 176.600 0.017 0.000 1.045 67 K CA 1.160 57.453 56.287 0.010 0.000 0.937 67 K CB 0.358 32.860 32.500 0.004 0.000 0.721 67 K HN -0.163 8.011 8.250 0.009 0.081 0.438 68 L N -1.745 119.492 121.223 0.024 0.000 2.653 68 L HA -0.181 4.182 4.340 0.037 0.000 0.288 68 L C -1.213 175.674 176.870 0.028 0.000 1.243 68 L CA 1.286 56.146 54.840 0.034 0.000 0.906 68 L CB -0.399 41.689 42.059 0.048 0.000 1.154 68 L HN -0.526 7.719 8.230 0.024 0.000 0.498 69 M N 2.789 122.406 119.600 0.030 0.000 2.550 69 M HA 0.260 4.754 4.480 0.023 0.000 0.292 69 M C -2.072 174.248 176.300 0.033 0.000 1.221 69 M CA -0.828 54.488 55.300 0.027 0.000 0.873 69 M CB 3.486 36.100 32.600 0.022 0.000 1.727 69 M HN -0.170 8.141 8.290 0.034 0.000 0.459 70 E N 2.074 122.293 120.200 0.032 0.000 2.398 70 E HA -0.253 4.127 4.350 0.051 0.000 0.263 70 E C 0.604 177.237 176.600 0.055 0.000 1.046 70 E CA 1.107 57.535 56.400 0.046 0.000 0.908 70 E CB 0.136 29.860 29.700 0.040 0.000 0.963 70 E HN 0.283 8.659 8.360 0.026 0.000 0.431 71 G N 3.280 112.138 108.800 0.096 0.000 2.137 71 G HA2 -0.387 3.637 3.960 0.107 0.000 0.237 71 G HA3 -0.387 3.591 3.960 0.031 0.000 0.237 71 G C -0.631 174.305 174.900 0.060 0.000 1.002 71 G CA 0.198 45.344 45.100 0.076 0.000 0.702 71 G HN 0.333 8.709 8.290 0.142 0.000 0.515 72 M N -0.244 119.405 119.600 0.082 0.000 2.238 72 M HA 0.209 4.708 4.480 0.032 0.000 0.350 72 M C -1.251 175.093 176.300 0.073 0.000 1.138 72 M CA -1.120 54.213 55.300 0.055 0.000 1.040 72 M CB 2.398 35.025 32.600 0.045 0.000 1.639 72 M HN -0.675 7.650 8.290 0.098 0.023 0.451 73 Q N 5.261 125.081 119.800 0.034 0.000 2.296 73 Q HA 0.038 4.536 4.340 0.081 -0.110 0.263 73 Q C -1.122 174.881 176.000 0.003 0.000 1.026 73 Q CA 0.151 55.968 55.803 0.023 0.000 0.912 73 Q CB 0.592 29.310 28.738 -0.033 0.000 1.198 73 Q HN 0.460 8.735 8.270 0.007 0.000 0.407 74 V N 8.059 127.985 119.914 0.020 0.000 2.389 74 V HA -0.096 4.126 4.120 0.047 -0.074 0.264 74 V C -0.128 175.971 176.094 0.007 0.000 1.049 74 V CA -0.422 61.897 62.300 0.032 0.000 0.932 74 V CB -1.228 30.623 31.823 0.048 0.000 1.011 74 V HN 0.828 8.923 8.190 0.032 0.114 0.475 75 L N 6.634 127.849 121.223 -0.014 0.000 2.005 75 L HA -0.127 4.163 4.340 -0.083 0.000 0.207 75 L C 0.688 177.581 176.870 0.038 0.000 1.072 75 L CA 3.330 58.141 54.840 -0.049 0.000 0.744 75 L CB 0.487 42.451 42.059 -0.157 0.000 0.895 75 L HN 0.586 8.732 8.230 -0.004 0.081 0.433 76 E N -7.554 112.703 120.200 0.095 0.000 2.413 76 E HA 0.244 4.678 4.350 0.140 0.000 0.277 76 E C -2.741 173.996 176.600 0.228 0.000 0.958 76 E CA -0.578 55.912 56.400 0.150 0.000 0.779 76 E CB 4.182 33.972 29.700 0.151 0.000 1.278 76 E HN -0.220 8.085 8.360 0.099 0.115 0.456 77 W N 1.836 123.149 121.300 0.021 0.000 2.715 77 W HA 0.337 5.100 4.660 0.020 -0.090 0.331 77 W C -1.883 174.648 176.519 0.019 0.000 1.031 77 W CA -0.843 56.510 57.345 0.013 0.000 1.237 77 W CB 3.621 33.073 29.460 -0.014 0.000 1.378 77 W HN 0.940 9.175 8.180 0.274 0.109 0.454 78 N N 5.504 123.885 118.700 -0.532 0.000 2.714 78 N HA -0.450 4.051 4.740 -0.448 -0.029 0.250 78 N C 0.083 175.520 175.510 -0.122 0.000 1.117 78 N CA 1.887 54.688 53.050 -0.414 0.000 0.719 78 N CB -0.739 37.494 38.487 -0.424 0.000 1.081 78 N HN 1.227 9.087 8.380 -0.654 0.128 0.557 79 G N -3.255 105.519 108.800 -0.044 0.000 2.454 79 G HA2 -0.425 3.563 3.960 0.046 0.000 0.225 79 G HA3 -0.425 3.539 3.960 0.006 0.000 0.225 79 G C -0.626 174.312 174.900 0.064 0.000 1.138 79 G CA 0.411 45.524 45.100 0.023 0.000 0.667 79 G HN 0.392 8.638 8.290 -0.042 0.019 0.512 80 I N 3.389 124.003 120.570 0.075 0.000 2.598 80 I HA 0.065 4.281 4.170 0.077 0.000 0.284 80 I C -1.468 174.724 176.117 0.125 0.000 1.140 80 I CA -2.011 59.349 61.300 0.099 0.000 1.420 80 I CB -0.287 37.781 38.000 0.113 0.000 1.387 80 I HN -0.744 7.406 8.210 0.058 0.095 0.553 81 P HA 0.083 4.567 4.420 0.105 0.000 0.275 81 P C -0.973 176.368 177.300 0.069 0.000 1.228 81 P CA -0.680 62.474 63.100 0.091 0.000 0.786 81 P CB 0.760 32.507 31.700 0.079 0.000 0.927 82 L N -1.392 119.862 121.223 0.051 0.000 2.609 82 L HA 0.235 4.583 4.340 0.014 0.000 0.230 82 L C 0.225 177.092 176.870 -0.005 0.000 1.087 82 L CA -0.679 54.169 54.840 0.014 0.000 0.874 82 L CB 0.563 42.616 42.059 -0.010 0.000 1.114 82 L HN -0.282 7.980 8.230 0.053 0.000 0.488 83 T N 1.656 116.207 114.554 -0.006 0.000 2.928 83 T HA -0.275 4.046 4.350 -0.048 0.000 0.305 83 T C -0.066 174.623 174.700 -0.018 0.000 1.035 83 T CA 2.677 64.757 62.100 -0.033 0.000 1.145 83 T CB 0.259 69.095 68.868 -0.054 0.000 0.963 83 T HN -0.480 7.765 8.240 0.008 0.000 0.545 84 S N 0.710 116.395 115.700 -0.025 0.000 3.867 84 S HA -0.410 4.053 4.470 -0.010 0.000 0.334 84 S C -1.231 173.371 174.600 0.003 0.000 1.069 84 S CA 1.650 59.845 58.200 -0.008 0.000 0.977 84 S CB -1.361 61.838 63.200 -0.001 0.000 0.889 84 S HN 0.522 8.810 8.310 -0.038 0.000 0.484 85 K N -2.101 118.300 120.400 0.002 0.000 1.956 85 K HA 0.410 4.737 4.320 0.012 0.000 0.245 85 K C -1.290 175.320 176.600 0.016 0.000 1.015 85 K CA -1.758 54.534 56.287 0.008 0.000 0.864 85 K CB 2.734 35.234 32.500 0.001 0.000 1.570 85 K HN -0.541 7.707 8.250 -0.003 0.000 0.577 86 T N -3.524 111.043 114.554 0.022 0.000 2.903 86 T HA 0.323 4.710 4.350 0.062 0.000 0.299 86 T C -0.004 174.739 174.700 0.072 0.000 1.093 86 T CA -1.626 60.506 62.100 0.054 0.000 1.002 86 T CB 3.046 71.946 68.868 0.054 0.000 1.127 86 T HN -0.240 8.008 8.240 0.013 0.000 0.488 87 Y N 4.876 125.156 120.300 -0.034 0.000 2.029 87 Y HA -0.634 3.960 4.550 -0.078 -0.090 0.269 87 Y C 1.105 176.966 175.900 -0.065 0.000 1.201 87 Y CA 5.286 63.352 58.100 -0.057 0.000 1.115 87 Y CB -0.223 38.210 38.460 -0.044 0.000 0.945 87 Y HN 0.877 9.292 8.280 0.225 0.000 0.497 88 E N -3.651 116.738 120.200 0.315 0.000 2.013 88 E HA -0.472 4.033 4.350 0.258 0.000 0.202 88 E C 2.495 179.127 176.600 0.053 0.000 1.018 88 E CA 4.222 60.730 56.400 0.181 0.000 0.834 88 E CB -0.536 29.228 29.700 0.106 0.000 0.770 88 E HN 0.353 8.886 8.360 0.287 0.000 0.459 89 E N -0.518 119.704 120.200 0.037 0.000 2.068 89 E HA -0.413 3.945 4.350 0.013 0.000 0.207 89 E C 2.565 179.149 176.600 -0.027 0.000 1.032 89 E CA 2.839 59.244 56.400 0.009 0.000 0.839 89 E CB -0.142 29.566 29.700 0.013 0.000 0.758 89 E HN -0.753 7.638 8.360 0.052 0.000 0.457 90 V N 0.297 120.174 119.914 -0.062 0.000 2.219 90 V HA -0.664 3.402 4.120 -0.089 0.000 0.248 90 V C 1.795 177.774 176.094 -0.191 0.000 1.053 90 V CA 5.277 67.498 62.300 -0.131 0.000 1.009 90 V CB -0.196 31.514 31.823 -0.188 0.000 0.636 90 V HN 0.438 8.492 8.190 -0.045 0.110 0.445 91 Q N -0.697 118.964 119.800 -0.232 0.000 2.065 91 Q HA -0.557 3.575 4.340 -0.345 0.000 0.213 91 Q C 2.578 178.488 176.000 -0.149 0.000 1.012 91 Q CA 3.716 59.376 55.803 -0.237 0.000 0.876 91 Q CB -0.273 28.372 28.738 -0.156 0.000 0.954 91 Q HN 0.483 8.499 8.270 -0.243 0.108 0.413 92 S N -1.265 114.393 115.700 -0.069 0.000 2.372 92 S HA -0.280 4.176 4.470 -0.022 0.000 0.227 92 S C 1.876 176.465 174.600 -0.018 0.000 1.044 92 S CA 3.174 61.358 58.200 -0.028 0.000 1.050 92 S CB -0.189 63.010 63.200 -0.001 0.000 0.901 92 S HN 0.113 8.396 8.310 -0.046 0.000 0.447 93 I N -0.502 120.054 120.570 -0.022 0.000 2.264 93 I HA -0.466 3.753 4.170 0.083 0.000 0.248 93 I C 1.681 177.834 176.117 0.060 0.000 1.111 93 I CA 3.389 64.715 61.300 0.044 0.000 1.382 93 I CB 0.340 38.373 38.000 0.055 0.000 1.060 93 I HN -0.347 7.763 8.210 -0.042 0.074 0.418 94 I N -1.859 118.589 120.570 -0.204 0.000 2.188 94 I HA -0.402 3.404 4.170 -0.606 0.000 0.237 94 I C 1.435 177.487 176.117 -0.108 0.000 1.073 94 I CA 2.581 63.595 61.300 -0.475 0.000 1.359 94 I CB -0.204 37.257 38.000 -0.898 0.000 1.083 94 I HN -0.067 7.881 8.210 -0.245 0.115 0.412 95 S N 0.972 116.598 115.700 -0.124 0.000 3.944 95 S HA -0.212 4.240 4.470 -0.030 0.000 0.215 95 S C -1.403 173.210 174.600 0.022 0.000 1.220 95 S CA 1.428 59.604 58.200 -0.041 0.000 0.950 95 S CB -1.147 62.020 63.200 -0.054 0.000 1.615 95 S HN 0.406 8.486 8.310 -0.176 0.124 0.466 96 Q N 1.725 121.574 119.800 0.081 0.000 4.263 96 Q HA 0.048 4.425 4.340 0.062 0.000 0.137 96 Q C -2.221 173.853 176.000 0.124 0.000 0.848 96 Q CA 0.469 56.324 55.803 0.088 0.000 0.805 96 Q CB 1.214 29.997 28.738 0.075 0.000 1.527 96 Q HN 0.601 8.912 8.270 0.128 0.037 0.464 97 Q N 1.591 121.460 119.800 0.115 0.000 2.536 97 Q HA 0.155 4.542 4.340 0.077 0.000 0.231 97 Q C -1.436 174.611 176.000 0.078 0.000 0.811 97 Q CA 0.723 56.589 55.803 0.105 0.000 0.966 97 Q CB 1.676 30.508 28.738 0.157 0.000 1.512 97 Q HN -0.111 8.216 8.270 0.096 0.000 0.456 98 S N 6.097 121.827 115.700 0.050 0.000 3.483 98 S HA 0.103 4.599 4.470 0.043 0.000 0.274 98 S C -0.202 174.415 174.600 0.029 0.000 1.289 98 S CA 0.312 58.534 58.200 0.038 0.000 0.938 98 S CB -0.712 62.504 63.200 0.027 0.000 1.453 98 S HN 0.510 8.845 8.310 0.042 0.000 0.494 99 G N 5.094 113.914 108.800 0.035 0.000 2.347 99 G HA2 -0.209 3.765 3.960 0.023 0.000 0.341 99 G HA3 -0.209 3.759 3.960 0.012 0.000 0.341 99 G C -2.339 172.572 174.900 0.019 0.000 1.287 99 G CA -0.227 44.886 45.100 0.022 0.000 0.984 99 G HN -0.663 7.656 8.290 0.049 0.000 0.526 100 E N 0.544 120.745 120.200 0.002 0.000 2.570 100 E HA -0.326 4.142 4.350 0.001 -0.118 0.274 100 E C -1.196 175.369 176.600 -0.058 0.000 1.073 100 E CA 0.921 57.310 56.400 -0.018 0.000 1.005 100 E CB -0.090 29.593 29.700 -0.028 0.000 1.008 100 E HN -0.108 8.253 8.360 0.001 0.000 0.460 101 A N -0.337 122.412 122.820 -0.119 0.000 2.594 101 A HA 0.210 4.366 4.320 -0.273 0.000 0.291 101 A C -2.587 174.749 177.584 -0.413 0.000 1.105 101 A CA -1.003 50.848 52.037 -0.310 0.000 0.694 101 A CB 4.293 23.068 19.000 -0.375 0.000 1.291 101 A HN 0.650 8.642 8.150 -0.093 0.101 0.410 102 E N -0.388 119.453 120.200 -0.599 0.000 2.199 102 E HA 0.434 4.607 4.350 -0.295 0.000 0.269 102 E C -1.936 174.307 176.600 -0.596 0.000 0.899 102 E CA -1.295 54.842 56.400 -0.439 0.000 0.772 102 E CB 3.810 33.356 29.700 -0.257 0.000 1.155 102 E HN -0.085 8.138 8.360 -0.727 -0.299 0.408 103 I N 3.138 123.556 120.570 -0.254 0.000 2.689 103 I HA 0.434 4.601 4.170 -0.004 0.000 0.299 103 I C -2.504 173.661 176.117 0.080 0.000 1.059 103 I CA -1.736 59.560 61.300 -0.007 0.000 1.055 103 I CB 4.146 42.293 38.000 0.245 0.000 1.243 103 I HN -0.167 7.955 8.210 -0.146 0.000 0.425 104 C N 7.506 126.895 119.300 0.148 0.000 2.386 104 C HA 0.306 4.893 4.460 0.211 0.000 0.318 104 C C -1.869 173.211 174.990 0.151 0.000 1.128 104 C CA -1.031 58.098 59.018 0.185 0.000 1.438 104 C CB 0.396 28.255 27.740 0.198 0.000 1.987 104 C HN 0.928 9.176 8.230 0.188 0.095 0.426 105 V N 4.763 124.763 119.914 0.144 0.000 2.994 105 V HA 0.625 4.963 4.120 0.050 -0.188 0.318 105 V C -2.354 173.795 176.094 0.092 0.000 1.085 105 V CA -3.342 59.008 62.300 0.084 0.000 0.998 105 V CB 4.131 35.997 31.823 0.071 0.000 1.063 105 V HN -0.251 8.026 8.190 0.144 0.000 0.447 106 R N 2.562 123.070 120.500 0.013 0.000 2.457 106 R HA 0.047 4.457 4.340 0.117 0.000 0.284 106 R C -0.726 175.597 176.300 0.038 0.000 1.024 106 R CA -0.319 55.785 56.100 0.006 0.000 1.025 106 R CB 1.231 31.429 30.300 -0.171 0.000 1.063 106 R HN -0.224 8.032 8.270 -0.023 0.000 0.493 107 L N 2.748 124.021 121.223 0.082 0.000 1.947 107 L HA -0.095 4.272 4.340 0.045 0.000 0.211 107 L C 0.718 177.610 176.870 0.037 0.000 1.098 107 L CA 1.822 56.699 54.840 0.062 0.000 0.767 107 L CB 0.553 42.664 42.059 0.087 0.000 0.891 107 L HN 0.543 8.740 8.230 0.148 0.121 0.436 108 D N -0.589 119.837 120.400 0.044 0.000 2.385 108 D HA -0.114 4.539 4.640 0.022 0.000 0.260 108 D C -1.226 175.073 176.300 -0.002 0.000 1.326 108 D CA 1.674 55.689 54.000 0.024 0.000 1.023 108 D CB -0.630 40.191 40.800 0.036 0.000 1.083 108 D HN -0.223 8.190 8.370 0.071 0.000 0.517 109 L N 3.230 124.448 121.223 -0.007 0.000 2.781 109 L HA 0.235 4.561 4.340 -0.024 0.000 0.256 109 L C -2.605 174.256 176.870 -0.015 0.000 0.930 109 L CA -0.198 54.629 54.840 -0.022 0.000 0.967 109 L CB 2.641 44.672 42.059 -0.046 0.000 1.551 109 L HN -0.337 7.893 8.230 0.001 0.000 0.445 110 N N 2.162 120.848 118.700 -0.022 0.000 2.478 110 N HA 0.445 5.345 4.740 -0.014 -0.169 0.291 110 N C -1.477 174.005 175.510 -0.046 0.000 1.090 110 N CA -0.042 52.994 53.050 -0.023 0.000 0.911 110 N CB 2.059 40.535 38.487 -0.017 0.000 1.546 110 N HN -0.113 8.250 8.380 -0.028 0.000 0.500 111 M N 3.084 122.645 119.600 -0.065 0.000 2.384 111 M HA -0.045 4.363 4.480 -0.119 0.000 0.258 111 M C -0.496 175.727 176.300 -0.129 0.000 1.130 111 M CA 1.231 56.452 55.300 -0.131 0.000 1.187 111 M CB 0.676 33.135 32.600 -0.236 0.000 1.307 111 M HN 0.390 8.535 8.290 -0.044 0.119 0.468 112 S N -1.802 113.837 115.700 -0.101 0.000 3.551 112 S HA -0.243 4.203 4.470 -0.039 0.000 0.547 112 S C -0.549 173.989 174.600 -0.104 0.000 0.699 112 S CA 0.735 58.892 58.200 -0.071 0.000 1.399 112 S CB -0.213 62.959 63.200 -0.047 0.000 0.922 112 S HN -0.125 8.140 8.310 -0.075 0.000 0.818 113 G N 3.979 112.716 108.800 -0.104 0.000 2.434 113 G HA2 0.371 4.253 3.960 -0.129 0.000 0.330 113 G HA3 0.371 4.250 3.960 -0.134 0.000 0.330 113 G C -1.777 173.111 174.900 -0.019 0.000 1.155 113 G CA -1.749 43.290 45.100 -0.101 0.000 0.917 113 G HN 0.156 8.409 8.290 -0.062 0.000 0.493 114 P HA 0.056 4.477 4.420 0.003 0.000 0.235 114 P C -1.521 175.796 177.300 0.029 0.000 1.765 114 P CA -0.519 62.585 63.100 0.006 0.000 1.034 114 P CB -1.226 30.475 31.700 0.000 0.000 1.984 115 S N 2.149 117.873 115.700 0.041 0.000 2.422 115 S HA 0.152 4.657 4.470 0.058 0.000 0.298 115 S C 0.009 174.629 174.600 0.034 0.000 1.118 115 S CA -1.049 57.183 58.200 0.054 0.000 1.083 115 S CB 0.519 63.767 63.200 0.080 0.000 0.971 115 S HN -0.040 8.239 8.310 0.036 0.053 0.478 116 S N 6.506 122.223 115.700 0.028 0.000 2.355 116 S HA 0.021 4.500 4.470 0.016 0.000 0.216 116 S C -0.114 174.496 174.600 0.018 0.000 1.037 116 S CA 0.658 58.869 58.200 0.019 0.000 0.955 116 S CB 0.394 63.602 63.200 0.014 0.000 0.877 116 S HN 0.584 8.912 8.310 0.030 0.000 0.488 117 G N 0.000 108.811 108.800 0.019 0.000 5.446 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 117 G CA 0.000 45.109 45.100 0.015 0.000 0.502 117 G HN 0.000 8.303 8.290 0.021 0.000 0.925