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 2cso_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRSI RLPETIDLGA LYLSMKDTEK GIKELNLEKD KKIFNHCFTG DATA SEQUENCE NCVIDWLVSN QSVRNRQEGL MIASSLLNEG YLQPAGDMSK SAVDGTAENP DATA SEQUENCE FLDNPDAFYY FPDSGFFCEE NSGPSSG 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N 1.459 117.163 115.700 0.007 0.000 2.649 2 S HA 0.345 4.817 4.470 0.004 0.000 0.274 2 S C -1.076 173.528 174.600 0.006 0.000 1.176 2 S CA 0.256 58.459 58.200 0.005 0.000 0.988 2 S CB 1.070 64.273 63.200 0.005 0.000 1.071 2 S HN 0.092 8.407 8.310 0.008 0.000 0.478 3 S N 2.995 118.698 115.700 0.004 0.000 2.638 3 S HA 0.481 4.954 4.470 0.005 0.000 0.302 3 S C -0.379 174.223 174.600 0.003 0.000 1.096 3 S CA -0.392 57.811 58.200 0.004 0.000 0.953 3 S CB 1.412 64.614 63.200 0.003 0.000 1.107 3 S HN 0.255 8.567 8.310 0.004 0.000 0.503 4 G N 1.109 109.911 108.800 0.003 0.000 3.069 4 G HA2 -0.145 3.816 3.960 0.001 0.000 0.235 4 G HA3 -0.145 3.816 3.960 0.002 0.000 0.235 4 G C -1.351 173.550 174.900 0.002 0.000 3.841 4 G CA -0.509 44.592 45.100 0.002 0.000 0.498 4 G HN 0.081 8.373 8.290 0.003 0.000 0.354 5 S N 0.267 115.968 115.700 0.002 0.000 2.580 5 S HA 0.295 4.767 4.470 0.002 0.000 0.274 5 S C -0.555 174.045 174.600 0.001 0.000 1.329 5 S CA -0.190 58.011 58.200 0.002 0.000 1.036 5 S CB 0.963 64.164 63.200 0.002 0.000 0.919 5 S HN -0.290 8.021 8.310 0.002 0.000 0.515 6 S N 1.715 117.415 115.700 0.001 0.000 2.579 6 S HA 0.204 4.674 4.470 -0.000 0.000 0.272 6 S C -0.935 173.665 174.600 -0.000 0.000 1.141 6 S CA -0.037 58.163 58.200 0.000 0.000 0.843 6 S CB 1.993 65.193 63.200 -0.000 0.000 1.122 6 S HN 0.107 8.418 8.310 0.001 0.000 0.468 7 G N 1.098 109.898 108.800 -0.000 0.000 2.428 7 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.681 7 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.681 7 G C -1.219 173.680 174.900 -0.000 0.000 1.340 7 G CA -0.615 44.485 45.100 -0.000 0.000 0.915 7 G HN -0.116 8.174 8.290 -0.000 0.000 0.645 8 R N -0.101 120.398 120.500 -0.001 0.000 2.056 8 R HA 0.132 4.472 4.340 -0.001 0.000 0.227 8 R C 0.729 177.029 176.300 -0.001 0.000 1.149 8 R CA 1.789 57.889 56.100 -0.001 0.000 0.937 8 R CB 0.037 30.337 30.300 -0.001 0.000 0.835 8 R HN 0.442 8.712 8.270 -0.001 0.000 0.430 9 S N -2.250 113.450 115.700 -0.000 0.000 2.704 9 S HA 0.115 4.585 4.470 -0.001 0.000 0.305 9 S C -1.328 173.272 174.600 -0.000 0.000 1.107 9 S CA -0.905 57.294 58.200 -0.001 0.000 0.993 9 S CB 1.460 64.659 63.200 -0.000 0.000 1.110 9 S HN -0.375 7.935 8.310 -0.000 0.000 0.534 10 I N 2.120 122.689 120.570 -0.001 0.000 2.497 10 I HA 0.236 4.406 4.170 -0.000 0.000 0.284 10 I C 0.356 176.473 176.117 -0.001 0.000 1.060 10 I CA -1.084 60.215 61.300 -0.001 0.000 1.071 10 I CB 0.228 38.228 38.000 -0.001 0.000 1.216 10 I HN 0.189 8.398 8.210 -0.001 0.000 0.442 11 R N 5.523 126.023 120.500 -0.001 0.000 2.061 11 R HA -0.118 4.221 4.340 -0.002 0.000 0.230 11 R C 0.279 176.578 176.300 -0.003 0.000 1.140 11 R CA 0.581 56.680 56.100 -0.002 0.000 0.940 11 R CB 0.117 30.416 30.300 -0.001 0.000 0.839 11 R HN 0.305 8.574 8.270 -0.000 0.000 0.429 12 L N 0.364 121.585 121.223 -0.003 0.000 2.482 12 L HA -0.012 4.324 4.340 -0.008 0.000 0.273 12 L C -1.597 175.270 176.870 -0.005 0.000 1.228 12 L CA -1.755 53.082 54.840 -0.005 0.000 0.827 12 L CB -0.167 41.891 42.059 -0.002 0.000 1.099 12 L HN -0.265 7.964 8.230 -0.001 0.000 0.494 13 P HA 0.098 4.514 4.420 -0.006 0.000 0.268 13 P C 0.194 177.491 177.300 -0.005 0.000 1.282 13 P CA -0.255 62.842 63.100 -0.007 0.000 0.880 13 P CB -0.345 31.350 31.700 -0.009 0.000 0.971 14 E N 4.242 124.440 120.200 -0.004 0.000 2.219 14 E HA -0.357 3.992 4.350 -0.001 0.000 0.198 14 E C 0.281 176.879 176.600 -0.004 0.000 0.998 14 E CA 2.270 58.669 56.400 -0.003 0.000 0.818 14 E CB -0.948 28.750 29.700 -0.002 0.000 0.741 14 E HN 0.304 8.661 8.360 -0.004 0.000 0.477 15 T N -3.459 111.092 114.554 -0.005 0.000 3.215 15 T HA -0.059 4.288 4.350 -0.006 0.000 0.254 15 T C -0.304 174.392 174.700 -0.007 0.000 1.149 15 T CA 0.403 62.499 62.100 -0.006 0.000 1.042 15 T CB 0.158 69.022 68.868 -0.008 0.000 0.966 15 T HN -0.096 8.106 8.240 -0.006 0.035 0.534 16 I N 0.891 121.456 120.570 -0.007 0.000 2.969 16 I HA 0.154 4.318 4.170 -0.009 0.000 0.307 16 I C -2.549 173.561 176.117 -0.011 0.000 1.149 16 I CA -1.333 59.961 61.300 -0.010 0.000 1.008 16 I CB 3.553 41.547 38.000 -0.010 0.000 1.232 16 I HN -0.403 7.581 8.210 -0.006 0.223 0.435 17 D N 1.846 122.234 120.400 -0.019 0.000 2.476 17 D HA 0.284 4.918 4.640 -0.009 0.000 0.251 17 D C 0.602 176.866 176.300 -0.060 0.000 1.291 17 D CA -1.437 52.550 54.000 -0.021 0.000 0.939 17 D CB 1.084 41.879 40.800 -0.009 0.000 1.221 17 D HN 0.031 8.388 8.370 -0.022 0.000 0.567 18 L N 5.372 126.554 121.223 -0.069 0.000 2.058 18 L HA -0.439 3.784 4.340 -0.195 0.000 0.226 18 L C 1.395 178.002 176.870 -0.439 0.000 1.089 18 L CA 3.377 58.100 54.840 -0.196 0.000 0.799 18 L CB 0.049 42.084 42.059 -0.039 0.000 0.900 18 L HN 0.602 8.817 8.230 -0.025 0.000 0.442 19 G N -2.780 105.881 108.800 -0.232 0.000 2.529 19 G HA2 -0.474 3.299 3.960 -0.310 0.000 0.219 19 G HA3 -0.474 3.520 3.960 0.058 0.000 0.219 19 G C 0.549 175.371 174.900 -0.130 0.000 1.177 19 G CA 2.198 47.207 45.100 -0.152 0.000 0.773 19 G HN 0.290 8.565 8.290 -0.031 -0.004 0.573 20 A N 1.519 124.291 122.820 -0.080 0.000 1.933 20 A HA -0.131 4.171 4.320 -0.030 0.000 0.218 20 A C 2.037 179.573 177.584 -0.080 0.000 1.175 20 A CA 2.587 54.592 52.037 -0.053 0.000 0.628 20 A CB -0.778 18.205 19.000 -0.028 0.000 0.814 20 A HN -0.233 7.950 8.150 -0.064 -0.070 0.444 21 L N -0.070 121.081 121.223 -0.120 0.000 1.994 21 L HA -0.309 4.028 4.340 -0.005 0.000 0.208 21 L C 1.446 178.189 176.870 -0.211 0.000 1.071 21 L CA 2.513 57.291 54.840 -0.104 0.000 0.745 21 L CB -1.622 40.375 42.059 -0.105 0.000 0.892 21 L HN -0.293 7.746 8.230 -0.143 0.106 0.431 22 Y N -0.818 119.198 120.300 -0.473 0.000 2.241 22 Y HA -0.414 3.845 4.550 -0.486 0.000 0.286 22 Y C 1.812 177.464 175.900 -0.415 0.000 1.166 22 Y CA 3.073 60.866 58.100 -0.510 0.000 1.203 22 Y CB -0.440 37.615 38.460 -0.675 0.000 0.977 22 Y HN 0.084 8.136 8.280 -0.380 0.000 0.529 23 L N -3.436 117.579 121.223 -0.347 0.000 2.056 23 L HA -0.403 3.647 4.340 -0.483 0.000 0.207 23 L C 2.763 179.442 176.870 -0.318 0.000 1.078 23 L CA 2.861 57.499 54.840 -0.337 0.000 0.749 23 L CB -0.592 41.398 42.059 -0.115 0.000 0.901 23 L HN -0.590 7.422 8.230 -0.165 0.120 0.433 24 S N -0.708 114.882 115.700 -0.184 0.000 2.399 24 S HA -0.299 4.178 4.470 0.012 0.000 0.231 24 S C 1.582 176.142 174.600 -0.067 0.000 1.022 24 S CA 3.319 61.520 58.200 0.003 0.000 0.983 24 S CB -0.272 63.089 63.200 0.269 0.000 0.803 24 S HN -0.323 7.801 8.310 -0.153 0.094 0.480 25 M N -1.379 117.918 119.600 -0.504 0.000 2.492 25 M HA -0.168 3.931 4.480 -0.732 -0.057 0.262 25 M C 1.367 177.263 176.300 -0.673 0.000 1.090 25 M CA 2.924 57.763 55.300 -0.768 0.000 1.110 25 M CB -0.403 31.618 32.600 -0.965 0.000 1.407 25 M HN -0.564 7.260 8.290 -0.570 0.124 0.470 26 K N -3.333 116.627 120.400 -0.733 0.000 2.366 26 K HA -0.091 3.819 4.320 -0.683 0.000 0.198 26 K C 0.075 176.530 176.600 -0.243 0.000 1.044 26 K CA 0.884 56.813 56.287 -0.598 0.000 0.973 26 K CB -0.004 32.114 32.500 -0.636 0.000 0.767 26 K HN -0.633 7.007 8.250 -0.718 0.179 0.475 27 D N -0.549 119.759 120.400 -0.154 0.000 2.400 27 D HA -0.025 4.589 4.640 -0.042 0.000 0.238 27 D C 0.690 177.000 176.300 0.017 0.000 1.157 27 D CA 1.090 55.069 54.000 -0.036 0.000 0.889 27 D CB 1.852 42.662 40.800 0.018 0.000 1.199 27 D HN -0.848 7.252 8.370 -0.185 0.159 0.436 28 T N 1.932 116.508 114.554 0.036 0.000 2.978 28 T HA -0.123 4.274 4.350 0.079 0.000 0.262 28 T C 0.276 175.022 174.700 0.077 0.000 1.063 28 T CA 2.367 64.506 62.100 0.064 0.000 1.140 28 T CB 0.450 69.353 68.868 0.058 0.000 0.886 28 T HN 0.292 8.546 8.240 0.024 0.000 0.470 29 E N -3.335 116.905 120.200 0.066 0.000 2.372 29 E HA 0.129 4.521 4.350 0.070 0.000 0.201 29 E C 0.885 177.532 176.600 0.078 0.000 0.938 29 E CA 0.509 56.947 56.400 0.064 0.000 0.944 29 E CB 0.991 30.715 29.700 0.039 0.000 0.937 29 E HN -0.177 8.539 8.360 0.052 -0.325 0.495 30 K N -0.752 119.702 120.400 0.090 0.000 2.440 30 K HA 0.211 4.572 4.320 0.068 0.000 0.206 30 K C -0.623 176.167 176.600 0.317 0.000 1.025 30 K CA -0.930 55.428 56.287 0.119 0.000 1.135 30 K CB 0.444 32.982 32.500 0.063 0.000 0.856 30 K HN -0.012 8.681 8.250 0.073 -0.399 0.502 31 G N -2.198 106.790 108.800 0.313 0.000 2.685 31 G HA2 0.297 4.661 3.960 0.436 0.000 0.298 31 G HA3 0.297 4.556 3.960 0.049 -0.270 0.298 31 G C -1.533 173.562 174.900 0.325 0.000 1.277 31 G CA -1.469 43.813 45.100 0.302 0.000 0.986 31 G HN -0.577 7.757 8.290 0.208 0.081 0.487 32 I N 0.449 120.901 120.570 -0.197 0.000 2.556 32 I HA -0.171 4.073 4.170 0.124 0.000 0.284 32 I C -0.201 175.894 176.117 -0.035 0.000 1.114 32 I CA 0.769 61.936 61.300 -0.222 0.000 1.418 32 I CB 0.593 38.170 38.000 -0.705 0.000 1.394 32 I HN -0.342 7.483 8.210 -0.496 0.088 0.552 33 K N 6.358 126.811 120.400 0.088 0.000 2.298 33 K HA 0.047 4.451 4.320 0.141 0.000 0.280 33 K C -0.289 176.415 176.600 0.175 0.000 1.032 33 K CA -0.365 56.001 56.287 0.132 0.000 0.958 33 K CB 0.428 33.013 32.500 0.141 0.000 0.978 33 K HN -0.041 8.299 8.250 0.149 0.000 0.472 34 E N 0.788 121.125 120.200 0.229 0.000 2.254 34 E HA 0.076 4.686 4.350 0.433 0.000 0.258 34 E C -0.704 175.994 176.600 0.162 0.000 1.033 34 E CA -0.796 55.788 56.400 0.307 0.000 0.893 34 E CB 1.735 31.670 29.700 0.392 0.000 1.204 34 E HN -0.137 8.348 8.360 0.208 0.000 0.425 35 L N -2.540 118.748 121.223 0.109 0.000 2.510 35 L HA 0.417 4.760 4.340 0.005 0.000 0.252 35 L C -2.115 174.715 176.870 -0.067 0.000 1.091 35 L CA -1.234 53.615 54.840 0.016 0.000 0.888 35 L CB 4.508 46.587 42.059 0.033 0.000 1.507 35 L HN 0.503 8.691 8.230 0.139 0.125 0.407 36 N N -0.025 118.615 118.700 -0.100 0.000 2.573 36 N HA 0.562 5.373 4.740 -0.185 -0.182 0.262 36 N C -1.019 174.381 175.510 -0.183 0.000 1.029 36 N CA -1.015 51.942 53.050 -0.155 0.000 0.882 36 N CB 0.256 38.663 38.487 -0.133 0.000 1.204 36 N HN 0.117 8.453 8.380 -0.072 0.000 0.519 37 L N 1.638 122.694 121.223 -0.277 0.000 2.303 37 L HA 0.400 4.613 4.340 -0.212 0.000 0.266 37 L C -1.426 175.211 176.870 -0.387 0.000 1.011 37 L CA -1.134 53.517 54.840 -0.314 0.000 0.818 37 L CB 3.679 45.479 42.059 -0.432 0.000 1.326 37 L HN -0.116 7.926 8.230 -0.312 0.000 0.435 38 E N 1.368 121.383 120.200 -0.308 0.000 2.176 38 E HA 0.459 4.685 4.350 -0.525 -0.190 0.267 38 E C -1.307 175.136 176.600 -0.261 0.000 0.893 38 E CA -1.531 54.660 56.400 -0.348 0.000 0.761 38 E CB 1.946 31.504 29.700 -0.236 0.000 1.133 38 E HN -0.030 8.201 8.360 -0.216 0.000 0.409 39 K N 5.892 126.084 120.400 -0.346 0.000 2.508 39 K HA 0.150 4.443 4.320 -0.045 0.000 0.260 39 K C -1.460 175.072 176.600 -0.114 0.000 0.949 39 K CA -0.787 55.434 56.287 -0.109 0.000 0.834 39 K CB 2.200 34.791 32.500 0.153 0.000 1.365 39 K HN 0.449 8.215 8.250 -0.631 0.106 0.437 40 D N 2.186 122.576 120.400 -0.016 0.000 2.702 40 D HA -0.425 4.217 4.640 0.004 0.000 0.233 40 D C -0.607 175.667 176.300 -0.043 0.000 1.164 40 D CA 1.662 55.662 54.000 0.001 0.000 0.638 40 D CB -0.817 40.023 40.800 0.066 0.000 1.041 40 D HN 0.500 8.876 8.370 0.010 0.000 0.422 41 K N -7.218 113.131 120.400 -0.085 0.000 3.162 41 K HA -0.455 3.896 4.320 -0.104 -0.094 0.268 41 K C -1.627 174.884 176.600 -0.148 0.000 1.062 41 K CA 1.358 57.587 56.287 -0.097 0.000 0.769 41 K CB -2.353 30.117 32.500 -0.051 0.000 1.274 41 K HN -0.165 8.144 8.250 -0.084 -0.110 0.478 42 K N -3.298 116.928 120.400 -0.291 0.000 2.589 42 K HA 0.378 4.704 4.320 -0.289 -0.179 0.253 42 K C -1.499 174.602 176.600 -0.831 0.000 0.974 42 K CA -0.548 55.465 56.287 -0.457 0.000 0.835 42 K CB 3.707 35.981 32.500 -0.376 0.000 1.272 42 K HN -0.170 7.965 8.250 -0.319 -0.076 0.444 43 I N 4.551 124.771 120.570 -0.583 0.000 2.281 43 I HA 0.284 4.262 4.170 -0.625 -0.183 0.293 43 I C -0.738 175.029 176.117 -0.584 0.000 1.085 43 I CA -0.493 60.471 61.300 -0.561 0.000 1.257 43 I CB -0.031 37.783 38.000 -0.310 0.000 1.430 43 I HN 0.697 8.678 8.210 -0.381 0.000 0.489 44 F N 8.636 128.375 119.950 -0.352 0.000 2.424 44 F HA 0.093 4.269 4.527 -0.585 0.000 0.356 44 F C -0.973 174.547 175.800 -0.465 0.000 1.110 44 F CA -2.004 55.749 58.000 -0.411 0.000 1.161 44 F CB -0.703 38.193 39.000 -0.173 0.000 1.115 44 F HN -0.138 7.630 8.300 -0.887 0.000 0.507 45 N N 2.793 121.159 118.700 -0.557 0.000 2.509 45 N HA 0.056 4.603 4.740 -0.321 0.000 0.287 45 N C -0.573 174.916 175.510 -0.035 0.000 1.121 45 N CA -0.032 52.749 53.050 -0.449 0.000 0.977 45 N CB 2.477 40.451 38.487 -0.855 0.000 1.167 45 N HN -0.610 7.213 8.380 -0.929 0.000 0.476 46 H N -5.061 114.023 119.070 0.023 0.000 2.770 46 H HA -0.291 4.372 4.556 0.178 0.000 0.309 46 H C -1.943 173.495 175.328 0.183 0.000 1.206 46 H CA 1.432 57.577 56.048 0.162 0.000 1.147 46 H CB -2.201 27.700 29.762 0.231 0.000 1.422 46 H HN 0.511 8.653 8.280 -0.230 0.000 0.420 47 C N -4.318 115.066 119.300 0.140 0.000 2.417 47 C HA 0.675 5.158 4.460 -0.171 -0.125 0.324 47 C C -1.261 173.740 174.990 0.018 0.000 1.240 47 C CA -3.248 55.752 59.018 -0.030 0.000 1.632 47 C CB 1.981 29.687 27.740 -0.057 0.000 2.241 47 C HN -0.453 7.811 8.230 0.057 0.000 0.499 48 F N 0.855 120.864 119.950 0.099 0.000 2.538 48 F HA 0.572 5.170 4.527 0.117 0.000 0.325 48 F C -0.868 175.073 175.800 0.236 0.000 1.066 48 F CA -2.485 55.593 58.000 0.129 0.000 0.946 48 F CB 1.860 40.907 39.000 0.079 0.000 1.199 48 F HN 0.807 8.387 8.300 -1.200 0.000 0.473 49 T N -2.314 112.497 114.554 0.429 0.000 2.788 49 T HA 0.178 4.888 4.350 0.347 -0.151 0.287 49 T C 1.702 176.638 174.700 0.393 0.000 1.007 49 T CA -1.335 60.978 62.100 0.354 0.000 1.005 49 T CB 1.992 71.026 68.868 0.277 0.000 1.012 49 T HN 0.034 8.517 8.240 0.405 0.000 0.530 50 G N 0.013 108.966 108.800 0.254 0.000 2.505 50 G HA2 -0.378 3.956 3.960 0.624 0.000 0.214 50 G HA3 -0.378 3.768 3.960 0.113 -0.119 0.214 50 G C 0.777 175.909 174.900 0.386 0.000 1.237 50 G CA 1.654 46.962 45.100 0.347 0.000 0.802 50 G HN 0.503 8.835 8.290 0.071 0.000 0.549 51 N N 2.799 121.646 118.700 0.246 0.000 2.073 51 N HA -0.419 4.466 4.740 0.241 0.000 0.199 51 N C 1.726 177.389 175.510 0.254 0.000 1.023 51 N CA 3.507 56.694 53.050 0.229 0.000 0.880 51 N CB -0.405 38.174 38.487 0.153 0.000 1.052 51 N HN -0.669 7.703 8.380 0.160 0.103 0.449 52 C N -0.215 119.241 119.300 0.259 0.000 2.375 52 C HA -0.436 4.157 4.460 0.222 0.000 0.274 52 C C 2.112 177.272 174.990 0.284 0.000 1.190 52 C CA 4.550 63.723 59.018 0.258 0.000 1.775 52 C CB -0.440 27.462 27.740 0.270 0.000 2.067 52 C HN -0.329 8.056 8.230 0.251 -0.004 0.463 53 V N -0.058 120.046 119.914 0.317 0.000 2.233 53 V HA -0.590 3.594 4.120 0.107 0.000 0.247 53 V C 1.904 178.133 176.094 0.225 0.000 1.050 53 V CA 4.593 67.035 62.300 0.237 0.000 1.010 53 V CB -0.102 31.913 31.823 0.321 0.000 0.637 53 V HN -0.119 8.224 8.190 0.397 0.085 0.444 54 I N -0.902 119.808 120.570 0.234 0.000 2.091 54 I HA -0.550 3.649 4.170 0.048 0.000 0.239 54 I C 2.288 178.503 176.117 0.164 0.000 1.061 54 I CA 2.753 64.144 61.300 0.152 0.000 1.317 54 I CB -1.488 36.627 38.000 0.192 0.000 1.031 54 I HN -0.782 7.636 8.210 0.347 0.000 0.401 55 D N -0.429 120.080 120.400 0.181 0.000 2.092 55 D HA -0.324 4.375 4.640 0.097 0.000 0.193 55 D C 1.866 178.262 176.300 0.160 0.000 0.994 55 D CA 3.556 57.641 54.000 0.141 0.000 0.828 55 D CB 0.013 40.891 40.800 0.131 0.000 0.963 55 D HN -0.137 8.353 8.370 0.200 0.000 0.450 56 W N -0.589 120.725 121.300 0.023 0.000 2.292 56 W HA -0.448 4.213 4.660 0.002 0.000 0.304 56 W C 1.763 178.272 176.519 -0.018 0.000 1.228 56 W CA 3.767 61.112 57.345 0.000 0.000 1.241 56 W CB 0.082 29.537 29.460 -0.009 0.000 1.142 56 W HN 0.266 8.556 8.180 0.363 0.108 0.520 57 L N -4.414 117.047 121.223 0.395 0.000 2.072 57 L HA -0.321 4.215 4.340 0.327 0.000 0.205 57 L C 1.600 178.470 176.870 0.000 0.000 1.079 57 L CA 2.918 57.904 54.840 0.243 0.000 0.752 57 L CB -0.170 42.015 42.059 0.211 0.000 0.906 57 L HN -0.670 7.662 8.230 0.387 0.130 0.436 58 V N 0.163 120.082 119.914 0.008 0.000 2.358 58 V HA -0.379 3.726 4.120 -0.026 0.000 0.246 58 V C 3.267 179.308 176.094 -0.089 0.000 1.047 58 V CA 2.487 64.770 62.300 -0.029 0.000 1.035 58 V CB -1.263 30.560 31.823 0.001 0.000 0.658 58 V HN -0.133 7.999 8.190 0.060 0.094 0.452 59 S N 0.092 115.714 115.700 -0.129 0.000 2.382 59 S HA -0.296 4.101 4.470 -0.123 0.000 0.228 59 S C 1.288 175.729 174.600 -0.265 0.000 1.027 59 S CA 2.769 60.861 58.200 -0.180 0.000 0.991 59 S CB -0.195 62.886 63.200 -0.198 0.000 0.823 59 S HN 0.416 8.667 8.310 -0.099 0.000 0.469 60 N N -1.706 116.750 118.700 -0.408 0.000 2.515 60 N HA -0.018 4.473 4.740 -0.414 0.000 0.191 60 N C -1.454 173.911 175.510 -0.241 0.000 1.182 60 N CA 0.787 53.568 53.050 -0.449 0.000 0.879 60 N CB 0.298 38.297 38.487 -0.813 0.000 0.984 60 N HN -0.731 7.368 8.380 -0.446 0.013 0.453 61 Q N -5.574 114.127 119.800 -0.165 0.000 2.494 61 Q HA -0.330 4.025 4.340 -0.080 -0.063 0.266 61 Q C -0.458 175.497 176.000 -0.074 0.000 1.053 61 Q CA 1.236 56.979 55.803 -0.099 0.000 1.029 61 Q CB -2.575 26.109 28.738 -0.089 0.000 1.423 61 Q HN -0.070 7.869 8.270 -0.170 0.230 0.516 62 S N -2.308 113.350 115.700 -0.069 0.000 2.439 62 S HA -0.063 4.393 4.470 -0.025 0.000 0.224 62 S C -0.323 174.271 174.600 -0.011 0.000 1.029 62 S CA 2.118 60.304 58.200 -0.024 0.000 0.946 62 S CB 1.020 64.235 63.200 0.026 0.000 0.797 62 S HN 0.161 8.387 8.310 -0.096 0.026 0.504 63 V N -5.659 114.247 119.914 -0.013 0.000 3.126 63 V HA 0.413 4.528 4.120 -0.008 0.000 0.314 63 V C -0.427 175.660 176.094 -0.012 0.000 1.138 63 V CA -3.026 59.269 62.300 -0.007 0.000 1.034 63 V CB 2.834 34.658 31.823 0.002 0.000 1.075 63 V HN -0.891 7.286 8.190 -0.022 0.000 0.442 64 R N -0.353 120.143 120.500 -0.007 0.000 2.140 64 R HA -0.062 4.271 4.340 -0.012 0.000 0.213 64 R C -0.761 175.538 176.300 -0.002 0.000 1.059 64 R CA 1.843 57.938 56.100 -0.007 0.000 1.000 64 R CB 0.415 30.712 30.300 -0.005 0.000 0.910 64 R HN 0.543 8.810 8.270 -0.005 0.000 0.455 65 N N -4.463 114.239 118.700 0.004 0.000 3.106 65 N HA 0.137 4.884 4.740 0.012 0.000 0.253 65 N C -0.220 175.303 175.510 0.021 0.000 1.506 65 N CA -1.230 51.828 53.050 0.012 0.000 0.876 65 N CB 1.680 40.174 38.487 0.013 0.000 1.452 65 N HN -0.699 7.683 8.380 0.004 0.000 0.542 66 R N -0.396 120.123 120.500 0.033 0.000 2.103 66 R HA -0.429 3.944 4.340 0.056 0.000 0.234 66 R C 2.159 178.484 176.300 0.043 0.000 1.132 66 R CA 4.119 60.248 56.100 0.049 0.000 0.925 66 R CB -0.428 29.909 30.300 0.062 0.000 0.842 66 R HN 0.527 8.816 8.270 0.032 0.000 0.430 67 Q N -1.251 118.572 119.800 0.038 0.000 2.118 67 Q HA -0.360 4.008 4.340 0.046 0.000 0.211 67 Q C 2.195 178.205 176.000 0.016 0.000 0.998 67 Q CA 3.904 59.727 55.803 0.033 0.000 0.872 67 Q CB -1.106 27.648 28.738 0.027 0.000 0.925 67 Q HN 0.367 8.659 8.270 0.037 0.000 0.414 68 E N -1.946 118.260 120.200 0.010 0.000 2.085 68 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 68 E C 2.002 178.592 176.600 -0.016 0.000 0.994 68 E CA 2.732 59.131 56.400 -0.002 0.000 0.801 68 E CB -0.711 28.989 29.700 -0.001 0.000 0.743 68 E HN 0.447 8.810 8.360 0.014 0.005 0.453 69 G N -2.143 106.649 108.800 -0.014 0.000 2.598 69 G HA2 -0.148 3.784 3.960 -0.047 0.000 0.215 69 G HA3 -0.148 3.798 3.960 -0.024 0.000 0.215 69 G C 1.206 176.031 174.900 -0.125 0.000 1.131 69 G CA 1.035 46.106 45.100 -0.047 0.000 0.785 69 G HN -0.008 8.174 8.290 0.004 0.110 0.539 70 L N 1.932 123.112 121.223 -0.071 0.000 2.046 70 L HA -0.201 4.064 4.340 -0.126 0.000 0.208 70 L C 1.793 178.587 176.870 -0.126 0.000 1.077 70 L CA 3.152 57.946 54.840 -0.077 0.000 0.747 70 L CB -0.478 41.599 42.059 0.031 0.000 0.896 70 L HN -0.150 7.862 8.230 -0.023 0.204 0.432 71 M N -2.073 117.479 119.600 -0.081 0.000 2.077 71 M HA -0.177 4.272 4.480 -0.051 0.000 0.261 71 M C 2.745 178.981 176.300 -0.106 0.000 1.070 71 M CA 1.885 57.144 55.300 -0.068 0.000 1.125 71 M CB -1.323 31.255 32.600 -0.036 0.000 1.339 71 M HN -0.812 7.444 8.290 -0.056 0.000 0.409 72 I N -0.032 120.472 120.570 -0.111 0.000 2.208 72 I HA -0.270 3.853 4.170 -0.078 0.000 0.245 72 I C 2.746 178.744 176.117 -0.199 0.000 1.097 72 I CA 1.977 63.208 61.300 -0.114 0.000 1.363 72 I CB -2.115 35.838 38.000 -0.078 0.000 1.051 72 I HN -0.694 7.461 8.210 -0.091 0.000 0.413 73 A N -0.751 121.848 122.820 -0.368 0.000 1.930 73 A HA -0.304 3.720 4.320 -0.494 0.000 0.217 73 A C 1.844 179.048 177.584 -0.634 0.000 1.175 73 A CA 2.918 54.534 52.037 -0.703 0.000 0.627 73 A CB -0.318 17.831 19.000 -1.418 0.000 0.815 73 A HN 0.414 8.245 8.150 -0.342 0.114 0.443 74 S N -1.179 114.270 115.700 -0.419 0.000 2.355 74 S HA -0.383 4.086 4.470 -0.003 0.000 0.222 74 S C 2.318 176.883 174.600 -0.058 0.000 1.031 74 S CA 3.317 61.447 58.200 -0.117 0.000 0.993 74 S CB 0.018 63.208 63.200 -0.016 0.000 0.859 74 S HN -0.164 7.729 8.310 -0.390 0.183 0.453 75 S N 3.175 118.838 115.700 -0.062 0.000 2.370 75 S HA -0.402 4.067 4.470 -0.002 0.000 0.226 75 S C 1.871 176.493 174.600 0.035 0.000 1.033 75 S CA 3.116 61.311 58.200 -0.009 0.000 1.011 75 S CB -0.294 62.905 63.200 -0.001 0.000 0.852 75 S HN 0.102 8.356 8.310 -0.093 0.000 0.457 76 L N 0.454 121.695 121.223 0.031 0.000 2.129 76 L HA -0.297 4.274 4.340 0.385 0.000 0.212 76 L C 2.066 178.988 176.870 0.088 0.000 1.087 76 L CA 2.899 57.830 54.840 0.152 0.000 0.757 76 L CB -0.306 41.799 42.059 0.076 0.000 0.896 76 L HN -0.476 7.716 8.230 -0.050 0.008 0.434 77 L N -4.326 116.900 121.223 0.006 0.000 2.341 77 L HA -0.091 4.435 4.340 -0.031 -0.205 0.214 77 L C 1.546 178.399 176.870 -0.028 0.000 1.115 77 L CA 1.442 56.272 54.840 -0.016 0.000 0.820 77 L CB -0.141 41.922 42.059 0.006 0.000 0.944 77 L HN -0.425 7.655 8.230 -0.018 0.139 0.452 78 N N -1.504 117.185 118.700 -0.018 0.000 2.300 78 N HA -0.152 4.570 4.740 -0.030 0.000 0.179 78 N C 1.377 176.846 175.510 -0.068 0.000 1.016 78 N CA 2.333 55.364 53.050 -0.030 0.000 0.876 78 N CB -0.040 38.439 38.487 -0.013 0.000 0.979 78 N HN -0.371 7.843 8.380 -0.003 0.164 0.432 79 E N -2.885 117.261 120.200 -0.090 0.000 2.122 79 E HA 0.034 4.284 4.350 -0.167 0.000 0.190 79 E C 0.821 177.218 176.600 -0.338 0.000 0.977 79 E CA 1.121 57.394 56.400 -0.211 0.000 0.820 79 E CB 0.870 30.422 29.700 -0.247 0.000 0.770 79 E HN -0.021 8.317 8.360 -0.037 0.000 0.462 80 G N -2.738 105.884 108.800 -0.296 0.000 2.318 80 G HA2 -0.261 3.587 3.960 -0.188 0.000 0.172 80 G HA3 -0.261 3.503 3.960 -0.326 0.000 0.172 80 G C 0.486 175.214 174.900 -0.288 0.000 1.002 80 G CA -0.187 44.741 45.100 -0.287 0.000 0.697 80 G HN -0.431 7.748 8.290 -0.186 0.000 0.483 81 Y N -0.772 119.421 120.300 -0.179 0.000 2.256 81 Y HA -0.282 3.908 4.550 -0.601 0.000 0.288 81 Y C -0.588 175.390 175.900 0.129 0.000 1.155 81 Y CA 2.589 60.556 58.100 -0.221 0.000 1.203 81 Y CB 0.093 38.475 38.460 -0.128 0.000 0.980 81 Y HN -0.576 7.467 8.280 -0.395 0.000 0.530 82 L N -5.362 115.966 121.223 0.175 0.000 2.362 82 L HA 0.294 4.760 4.340 0.209 0.000 0.271 82 L C -1.200 175.579 176.870 -0.152 0.000 1.002 82 L CA -1.398 53.496 54.840 0.090 0.000 0.818 82 L CB 3.480 45.572 42.059 0.054 0.000 1.298 82 L HN -0.229 7.941 8.230 0.082 0.110 0.420 83 Q N 1.049 120.579 119.800 -0.450 0.000 2.333 83 Q HA 0.561 4.639 4.340 -0.436 0.000 0.267 83 Q C -2.527 173.049 176.000 -0.707 0.000 1.012 83 Q CA -3.535 51.787 55.803 -0.803 0.000 0.824 83 Q CB 1.974 29.704 28.738 -1.679 0.000 1.290 83 Q HN 0.748 8.621 8.270 -0.499 0.097 0.449 84 P HA 0.120 4.467 4.420 -0.120 0.000 0.271 84 P C -1.887 175.274 177.300 -0.232 0.000 1.216 84 P CA -0.294 62.705 63.100 -0.168 0.000 0.776 84 P CB 0.726 32.384 31.700 -0.070 0.000 0.881 85 A N 1.041 123.683 122.820 -0.297 0.000 2.646 85 A HA 0.309 4.425 4.320 -0.340 0.000 0.312 85 A C -1.699 175.782 177.584 -0.172 0.000 1.245 85 A CA -0.632 51.222 52.037 -0.305 0.000 0.755 85 A CB 0.979 19.791 19.000 -0.314 0.000 1.132 85 A HN -0.220 7.654 8.150 -0.461 0.000 0.458 86 G N 2.365 111.090 108.800 -0.126 0.000 2.435 86 G HA2 -0.189 3.884 3.960 0.189 0.000 0.603 86 G HA3 -0.189 3.831 3.960 0.101 0.000 0.603 86 G C -0.785 174.099 174.900 -0.028 0.000 1.496 86 G CA -0.463 44.667 45.100 0.050 0.000 0.896 86 G HN -0.577 7.612 8.290 -0.167 0.000 0.657 87 D N 1.864 122.275 120.400 0.018 0.000 2.315 87 D HA -0.391 4.242 4.640 -0.012 0.000 0.211 87 D C 1.301 177.570 176.300 -0.053 0.000 0.977 87 D CA 3.064 57.057 54.000 -0.010 0.000 0.894 87 D CB 0.078 40.884 40.800 0.011 0.000 0.910 87 D HN 0.501 8.917 8.370 0.076 0.000 0.490 88 M N -0.723 118.821 119.600 -0.094 0.000 2.139 88 M HA -0.335 4.080 4.480 -0.108 0.000 0.260 88 M C 1.147 177.358 176.300 -0.148 0.000 1.078 88 M CA 4.181 59.395 55.300 -0.143 0.000 1.106 88 M CB 0.027 32.484 32.600 -0.238 0.000 1.275 88 M HN -0.114 8.054 8.290 -0.086 0.071 0.425 89 S N -0.530 115.041 115.700 -0.214 0.000 2.383 89 S HA -0.349 4.044 4.470 -0.130 0.000 0.227 89 S C 1.872 176.421 174.600 -0.085 0.000 1.026 89 S CA 3.158 61.257 58.200 -0.167 0.000 0.981 89 S CB -0.192 62.840 63.200 -0.280 0.000 0.818 89 S HN -0.111 8.024 8.310 -0.290 0.000 0.472 90 K N 1.453 121.797 120.400 -0.093 0.000 2.044 90 K HA -0.403 3.889 4.320 -0.046 0.000 0.210 90 K C 2.283 178.862 176.600 -0.034 0.000 1.049 90 K CA 3.429 59.684 56.287 -0.054 0.000 0.927 90 K CB -0.085 32.387 32.500 -0.047 0.000 0.713 90 K HN -0.062 8.099 8.250 -0.125 0.014 0.443 91 S N -2.223 113.455 115.700 -0.037 0.000 2.442 91 S HA -0.296 4.163 4.470 -0.018 0.000 0.236 91 S C 1.247 175.835 174.600 -0.021 0.000 1.007 91 S CA 2.352 60.537 58.200 -0.026 0.000 0.965 91 S CB -0.063 63.120 63.200 -0.028 0.000 0.773 91 S HN -0.553 7.728 8.310 -0.049 0.000 0.504 92 A N 1.842 124.648 122.820 -0.025 0.000 1.850 92 A HA -0.071 4.243 4.320 -0.010 0.000 0.212 92 A C 1.082 178.668 177.584 0.003 0.000 1.208 92 A CA 2.558 54.589 52.037 -0.011 0.000 0.609 92 A CB -0.424 18.569 19.000 -0.012 0.000 0.860 92 A HN -0.384 7.556 8.150 -0.037 0.188 0.448 93 V N -5.937 113.982 119.914 0.008 0.000 2.794 93 V HA -0.368 3.765 4.120 0.021 0.000 0.260 93 V C 0.862 176.957 176.094 0.001 0.000 1.103 93 V CA 2.665 64.972 62.300 0.012 0.000 1.125 93 V CB -0.259 31.570 31.823 0.010 0.000 0.702 93 V HN -0.189 8.004 8.190 0.005 0.000 0.494 94 D N -0.405 119.993 120.400 -0.004 0.000 2.324 94 D HA 0.031 4.668 4.640 -0.005 0.000 0.212 94 D C 0.680 176.978 176.300 -0.003 0.000 0.984 94 D CA 0.801 54.798 54.000 -0.005 0.000 0.885 94 D CB 1.412 42.208 40.800 -0.007 0.000 0.996 94 D HN -0.536 7.760 8.370 -0.006 0.070 0.505 95 G N -1.263 107.535 108.800 -0.003 0.000 2.651 95 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.260 95 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.260 95 G C -0.220 174.681 174.900 0.001 0.000 1.216 95 G CA -0.414 44.684 45.100 -0.002 0.000 0.913 95 G HN -0.951 7.229 8.290 -0.004 0.108 0.535 96 T N -2.020 112.535 114.554 0.002 0.000 3.414 96 T HA -0.123 4.229 4.350 0.004 0.000 0.304 96 T C -1.205 173.499 174.700 0.006 0.000 1.241 96 T CA 0.115 62.217 62.100 0.003 0.000 1.076 96 T CB -1.296 67.573 68.868 0.002 0.000 1.134 96 T HN -0.038 8.202 8.240 0.000 0.000 0.759 97 A N 7.117 129.943 122.820 0.010 0.000 2.385 97 A HA 0.331 4.659 4.320 0.014 0.000 0.290 97 A C -0.469 177.127 177.584 0.020 0.000 1.094 97 A CA -0.546 51.500 52.037 0.015 0.000 0.729 97 A CB 1.695 20.706 19.000 0.018 0.000 1.194 97 A HN -0.357 7.799 8.150 0.010 0.000 0.442 98 E N 1.757 121.968 120.200 0.018 0.000 2.172 98 E HA -0.367 3.991 4.350 0.014 0.000 0.213 98 E C -0.742 175.874 176.600 0.026 0.000 1.051 98 E CA 1.909 58.320 56.400 0.019 0.000 0.860 98 E CB -0.009 29.701 29.700 0.017 0.000 0.755 98 E HN 0.466 8.836 8.360 0.016 0.000 0.462 99 N N -1.169 117.555 118.700 0.040 0.000 2.417 99 N HA 0.343 5.114 4.740 0.052 0.000 0.274 99 N C -1.431 174.129 175.510 0.082 0.000 0.987 99 N CA -2.124 50.963 53.050 0.062 0.000 0.912 99 N CB 1.274 39.807 38.487 0.076 0.000 1.177 99 N HN -0.231 8.169 8.380 0.039 0.003 0.490 100 P HA -0.041 4.415 4.420 0.059 0.000 0.223 100 P C -0.827 176.558 177.300 0.142 0.000 1.151 100 P CA 0.508 63.662 63.100 0.091 0.000 0.787 100 P CB 0.550 32.295 31.700 0.075 0.000 0.788 101 F N -1.188 118.766 119.950 0.006 0.000 2.506 101 F HA -0.173 4.394 4.527 0.067 0.000 0.351 101 F C -0.617 175.218 175.800 0.059 0.000 1.136 101 F CA 1.051 59.065 58.000 0.023 0.000 1.298 101 F CB 0.802 39.777 39.000 -0.042 0.000 1.145 101 F HN -0.666 7.757 8.300 0.275 0.043 0.593 102 L N 1.716 122.780 121.223 -0.264 0.000 2.766 102 L HA 0.213 4.540 4.340 -0.021 0.000 0.242 102 L C -0.469 176.340 176.870 -0.102 0.000 1.136 102 L CA -1.635 53.125 54.840 -0.133 0.000 0.933 102 L CB 0.639 42.598 42.059 -0.166 0.000 1.241 102 L HN -0.243 7.538 8.230 -0.747 0.000 0.522 103 D N -1.614 118.710 120.400 -0.126 0.000 2.730 103 D HA -0.330 4.543 4.640 0.389 0.000 0.227 103 D C -1.581 174.751 176.300 0.053 0.000 1.196 103 D CA 1.531 55.641 54.000 0.183 0.000 0.620 103 D CB -0.918 40.075 40.800 0.321 0.000 1.012 103 D HN -0.047 7.951 8.370 -0.529 0.055 0.411 104 N N -1.979 116.681 118.700 -0.066 0.000 2.272 104 N HA 0.312 5.047 4.740 -0.008 0.000 0.305 104 N C -1.037 174.435 175.510 -0.063 0.000 1.103 104 N CA -2.337 50.678 53.050 -0.059 0.000 0.791 104 N CB 1.355 39.776 38.487 -0.110 0.000 1.356 104 N HN -0.403 7.860 8.380 -0.187 0.005 0.486 105 P HA -0.005 4.447 4.420 0.053 0.000 0.230 105 P C -1.147 176.102 177.300 -0.085 0.000 1.158 105 P CA 1.484 64.584 63.100 -0.000 0.000 0.769 105 P CB 0.238 31.956 31.700 0.030 0.000 0.807 106 D N -2.323 117.955 120.400 -0.203 0.000 2.346 106 D HA 0.028 4.470 4.640 -0.331 0.000 0.206 106 D C -0.992 174.813 176.300 -0.826 0.000 1.001 106 D CA 0.876 54.642 54.000 -0.391 0.000 0.871 106 D CB 0.350 40.992 40.800 -0.264 0.000 0.943 106 D HN -0.051 8.153 8.370 -0.168 0.065 0.518 107 A N -0.568 121.876 122.820 -0.626 0.000 2.362 107 A HA 0.074 3.866 4.320 -0.880 0.000 0.276 107 A C -1.719 175.350 177.584 -0.858 0.000 1.153 107 A CA 0.006 51.568 52.037 -0.792 0.000 0.813 107 A CB 0.475 19.126 19.000 -0.582 0.000 1.081 107 A HN -0.723 7.029 8.150 -0.392 0.162 0.507 108 F N 1.612 121.173 119.950 -0.647 0.000 2.440 108 F HA 0.736 5.207 4.527 -0.389 -0.177 0.328 108 F C -0.127 175.030 175.800 -1.072 0.000 1.070 108 F CA -2.693 54.952 58.000 -0.592 0.000 1.011 108 F CB 2.611 41.438 39.000 -0.287 0.000 1.226 108 F HN -0.121 7.594 8.300 -0.974 0.000 0.491 109 Y N -3.659 116.418 120.300 -0.372 0.000 2.552 109 Y HA 0.737 5.181 4.550 -0.526 -0.209 0.337 109 Y C -1.755 173.296 175.900 -1.414 0.000 1.094 109 Y CA -1.362 56.302 58.100 -0.726 0.000 1.028 109 Y CB 4.381 42.571 38.460 -0.450 0.000 1.321 109 Y HN 0.712 8.730 8.280 -0.436 0.000 0.456 110 Y N -4.787 115.045 120.300 -0.781 0.000 2.562 110 Y HA 0.490 4.494 4.550 -0.910 0.000 0.345 110 Y C -2.399 173.378 175.900 -0.204 0.000 1.045 110 Y CA -2.617 55.099 58.100 -0.640 0.000 1.028 110 Y CB 2.658 40.810 38.460 -0.512 0.000 1.297 110 Y HN 0.803 8.431 8.280 -0.901 0.112 0.463 111 F N -0.049 120.160 119.950 0.432 0.000 2.389 111 F HA 0.357 5.224 4.527 0.325 -0.145 0.337 111 F C -0.469 175.526 175.800 0.326 0.000 1.112 111 F CA -2.830 55.399 58.000 0.382 0.000 1.192 111 F CB -0.092 39.165 39.000 0.428 0.000 1.185 111 F HN 0.670 9.147 8.300 0.295 0.000 0.552 112 P HA -0.067 4.519 4.420 0.277 0.000 0.234 112 P C -0.904 176.562 177.300 0.277 0.000 1.167 112 P CA 0.822 64.082 63.100 0.267 0.000 0.763 112 P CB 0.395 32.153 31.700 0.098 0.000 0.835 113 D N -1.565 119.050 120.400 0.358 0.000 2.525 113 D HA -0.001 4.761 4.640 0.203 0.000 0.248 113 D C -0.390 176.055 176.300 0.241 0.000 1.000 113 D CA 0.313 54.472 54.000 0.266 0.000 0.923 113 D CB 0.601 41.561 40.800 0.266 0.000 1.101 113 D HN -0.272 8.320 8.370 0.497 0.076 0.493 114 S N 0.451 116.346 115.700 0.325 0.000 2.546 114 S HA -0.103 4.437 4.470 0.117 0.000 0.290 114 S C 0.819 175.516 174.600 0.163 0.000 1.290 114 S CA 1.228 59.565 58.200 0.228 0.000 1.069 114 S CB 0.587 64.020 63.200 0.389 0.000 0.846 114 S HN -0.304 8.286 8.310 0.467 0.000 0.495 115 G N 5.420 114.214 108.800 -0.009 0.000 2.635 115 G HA2 -0.230 3.801 3.960 0.118 0.000 0.289 115 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.289 115 G C -1.470 173.533 174.900 0.171 0.000 0.705 115 G CA 0.190 45.321 45.100 0.051 0.000 2.034 115 G HN 0.310 8.535 8.290 -0.108 0.000 0.519 116 F N 7.475 127.470 119.950 0.075 0.000 2.411 116 F HA 0.201 4.750 4.527 0.037 0.000 0.350 116 F C -1.582 174.252 175.800 0.057 0.000 1.114 116 F CA -0.823 57.173 58.000 -0.007 0.000 1.135 116 F CB 1.889 40.732 39.000 -0.262 0.000 1.120 116 F HN -0.520 7.967 8.300 0.334 0.013 0.495 117 F N 6.084 125.539 119.950 -0.824 0.000 2.617 117 F HA 0.423 4.591 4.527 -0.598 0.000 0.325 117 F C -2.208 173.162 175.800 -0.716 0.000 1.179 117 F CA -2.273 55.339 58.000 -0.648 0.000 0.965 117 F CB 2.180 41.028 39.000 -0.253 0.000 1.232 117 F HN 0.020 7.787 8.300 -0.889 0.000 0.461 118 C N 6.094 125.000 119.300 -0.657 0.000 2.347 118 C HA 0.427 4.765 4.460 -0.431 -0.137 0.353 118 C C -0.595 174.353 174.990 -0.070 0.000 1.273 118 C CA -2.727 56.092 59.018 -0.331 0.000 1.861 118 C CB 1.829 29.559 27.740 -0.016 0.000 2.420 118 C HN 0.487 8.407 8.230 -0.517 0.000 0.542 119 E N 5.623 125.771 120.200 -0.088 0.000 2.165 119 E HA 0.269 4.648 4.350 0.047 0.000 0.266 119 E C -1.109 175.454 176.600 -0.061 0.000 0.889 119 E CA -1.518 54.884 56.400 0.004 0.000 0.756 119 E CB 1.441 31.201 29.700 0.099 0.000 1.131 119 E HN -0.021 8.207 8.360 -0.220 0.000 0.411 120 E N 6.214 126.397 120.200 -0.028 0.000 2.220 120 E HA -0.099 4.360 4.350 -0.069 -0.150 0.272 120 E C -0.765 175.806 176.600 -0.048 0.000 1.099 120 E CA -0.249 56.126 56.400 -0.042 0.000 0.907 120 E CB 0.132 29.825 29.700 -0.011 0.000 1.022 120 E HN 0.355 8.715 8.360 -0.000 0.000 0.428 121 N N 6.016 124.670 118.700 -0.076 0.000 2.401 121 N HA -0.092 4.617 4.740 -0.051 0.000 0.255 121 N C -0.511 174.970 175.510 -0.047 0.000 1.110 121 N CA 0.054 53.065 53.050 -0.065 0.000 0.949 121 N CB 0.425 38.859 38.487 -0.090 0.000 1.110 121 N HN -0.291 7.923 8.380 -0.106 0.102 0.490 122 S N 4.955 120.636 115.700 -0.033 0.000 2.596 122 S HA 0.010 4.466 4.470 -0.023 0.000 0.260 122 S C -0.045 174.539 174.600 -0.026 0.000 1.336 122 S CA 0.521 58.706 58.200 -0.025 0.000 0.993 122 S CB 0.627 63.816 63.200 -0.018 0.000 0.923 122 S HN 0.024 8.316 8.310 -0.030 0.000 0.567 123 G N -0.539 108.249 108.800 -0.021 0.000 2.473 123 G HA2 0.331 4.278 3.960 -0.023 0.000 0.321 123 G HA3 0.331 4.280 3.960 -0.019 0.000 0.321 123 G C -2.112 172.779 174.900 -0.015 0.000 1.200 123 G CA -1.694 43.395 45.100 -0.020 0.000 0.963 123 G HN -0.144 8.136 8.290 -0.018 0.000 0.483 124 P HA 0.153 4.566 4.420 -0.012 0.000 0.269 124 P C -1.061 176.233 177.300 -0.010 0.000 1.252 124 P CA -0.060 63.033 63.100 -0.012 0.000 0.780 124 P CB 0.359 32.052 31.700 -0.012 0.000 0.829 125 S N 3.079 118.773 115.700 -0.009 0.000 2.747 125 S HA 0.198 4.664 4.470 -0.007 0.000 0.300 125 S C -0.463 174.133 174.600 -0.007 0.000 1.121 125 S CA -0.698 57.497 58.200 -0.007 0.000 0.995 125 S CB 1.594 64.790 63.200 -0.007 0.000 1.113 125 S HN 0.159 8.463 8.310 -0.009 0.000 0.547 126 S N -0.053 115.644 115.700 -0.006 0.000 2.578 126 S HA 0.250 4.717 4.470 -0.005 0.000 0.301 126 S C -0.420 174.178 174.600 -0.004 0.000 1.091 126 S CA -0.480 57.717 58.200 -0.005 0.000 1.032 126 S CB 1.023 64.220 63.200 -0.005 0.000 1.064 126 S HN -0.038 8.269 8.310 -0.005 0.000 0.508 127 G N 0.000 108.797 108.800 -0.004 0.000 5.446 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 127 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 127 G HN 0.000 8.287 8.290 -0.004 0.000 0.925