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 2pxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGSGIIYKQ PIYQGNLIKQ NAVEQLQVGQ SKQQVSALLG TPSIPDPFHA DATA SEQUENCE QRWDYTSTQR VDRLARTEIK NFTVFFENEQ VVRWEGDYFP SQDEQLAKAA DATA SEQUENCE PKQFGRNLAR DKKKQRGR 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 A N 3.935 126.754 122.820 -0.000 0.000 2.527 2 A HA 0.434 4.754 4.320 -0.001 0.000 0.313 2 A C -0.595 176.989 177.584 0.000 0.000 1.410 2 A CA 0.065 52.102 52.037 -0.000 0.000 1.060 2 A CB -0.730 18.269 19.000 -0.001 0.000 1.137 2 A HN 0.619 8.769 8.150 -0.000 0.000 0.542 3 G N 2.118 110.918 108.800 0.001 0.000 3.332 3 G HA2 -0.027 3.934 3.960 0.001 0.000 0.300 3 G HA3 -0.027 3.934 3.960 0.002 0.000 0.300 3 G C -0.924 173.977 174.900 0.002 0.000 2.973 3 G CA 0.115 45.216 45.100 0.001 0.000 0.684 3 G HN 0.225 8.515 8.290 0.000 0.000 0.317 4 S N 4.604 120.306 115.700 0.002 0.000 3.483 4 S HA 0.106 4.578 4.470 0.004 0.000 0.274 4 S C 0.755 175.359 174.600 0.007 0.000 1.289 4 S CA -0.784 57.418 58.200 0.003 0.000 0.938 4 S CB -0.274 62.926 63.200 0.001 0.000 1.453 4 S HN 0.086 8.396 8.310 0.001 0.000 0.494 5 G N 4.523 113.329 108.800 0.009 0.000 3.101 5 G HA2 0.102 4.070 3.960 0.012 0.000 0.272 5 G HA3 0.102 4.069 3.960 0.011 0.000 0.272 5 G C -1.329 173.584 174.900 0.021 0.000 0.801 5 G CA -0.613 44.495 45.100 0.013 0.000 1.978 5 G HN 0.283 8.531 8.290 0.007 0.047 0.591 6 I N 6.616 127.202 120.570 0.026 0.000 2.270 6 I HA 0.020 4.219 4.170 0.049 0.000 0.300 6 I C -0.824 175.336 176.117 0.071 0.000 1.186 6 I CA -0.861 60.466 61.300 0.045 0.000 1.431 6 I CB -0.012 38.007 38.000 0.031 0.000 1.485 6 I HN -0.174 7.978 8.210 0.018 0.070 0.650 7 I N 11.048 131.657 120.570 0.064 0.000 2.270 7 I HA 0.002 4.208 4.170 0.060 0.000 0.300 7 I C -1.735 174.433 176.117 0.085 0.000 1.186 7 I CA -1.344 59.992 61.300 0.059 0.000 1.431 7 I CB -1.050 36.964 38.000 0.024 0.000 1.485 7 I HN -0.215 7.966 8.210 0.046 0.057 0.650 8 Y N 10.784 131.078 120.300 -0.010 0.000 2.600 8 Y HA -0.001 4.545 4.550 -0.007 0.000 0.351 8 Y C -1.049 174.843 175.900 -0.013 0.000 1.042 8 Y CA 0.006 58.100 58.100 -0.010 0.000 1.333 8 Y CB -0.102 38.352 38.460 -0.009 0.000 1.172 8 Y HN -0.188 8.160 8.280 0.210 0.058 0.517 9 K N 7.611 127.830 120.400 -0.302 0.000 2.565 9 K HA 0.166 4.290 4.320 -0.326 0.000 0.251 9 K C -1.843 174.588 176.600 -0.283 0.000 0.956 9 K CA -0.558 55.562 56.287 -0.278 0.000 0.809 9 K CB 1.601 34.024 32.500 -0.128 0.000 1.267 9 K HN 0.156 8.246 8.250 -0.266 0.000 0.438 10 Q N 4.310 123.940 119.800 -0.284 0.000 2.421 10 Q HA 0.334 4.587 4.340 -0.145 0.000 0.242 10 Q C -1.378 174.567 176.000 -0.092 0.000 1.024 10 Q CA -2.362 53.339 55.803 -0.169 0.000 0.891 10 Q CB 0.647 29.292 28.738 -0.155 0.000 1.222 10 Q HN 0.328 8.408 8.270 -0.318 0.000 0.483 11 P HA 0.087 4.462 4.420 -0.074 0.000 0.220 11 P C -1.426 175.870 177.300 -0.006 0.000 1.806 11 P CA -0.547 62.522 63.100 -0.052 0.000 0.976 11 P CB -1.292 30.370 31.700 -0.064 0.000 1.952 12 I N 2.726 123.318 120.570 0.036 0.000 2.191 12 I HA -0.010 4.316 4.170 0.260 0.000 0.289 12 I C -2.236 173.904 176.117 0.038 0.000 1.141 12 I CA -0.770 60.602 61.300 0.120 0.000 1.430 12 I CB -1.121 36.964 38.000 0.142 0.000 1.497 12 I HN -0.304 7.816 8.210 0.011 0.096 0.636 13 Y N 6.836 126.840 120.300 -0.493 0.000 2.436 13 Y HA 0.152 4.500 4.550 -0.337 0.000 0.327 13 Y C 0.131 175.481 175.900 -0.917 0.000 1.138 13 Y CA -0.347 57.446 58.100 -0.512 0.000 1.042 13 Y CB 3.182 41.468 38.460 -0.289 0.000 1.302 13 Y HN -0.702 7.225 8.280 -0.515 0.043 0.439 14 Q N 5.020 124.278 119.800 -0.904 0.000 2.170 14 Q HA -0.190 3.681 4.340 -0.782 0.000 0.203 14 Q C -0.723 175.098 176.000 -0.299 0.000 0.976 14 Q CA 1.943 57.386 55.803 -0.601 0.000 0.858 14 Q CB 0.571 29.105 28.738 -0.340 0.000 0.907 14 Q HN 0.359 8.018 8.270 -1.018 0.000 0.433 15 G N -3.491 105.236 108.800 -0.123 0.000 3.703 15 G HA2 0.138 4.075 3.960 -0.049 0.000 0.311 15 G HA3 0.138 4.164 3.960 0.050 -0.036 0.311 15 G C -1.934 173.041 174.900 0.124 0.000 1.430 15 G CA -0.476 44.634 45.100 0.016 0.000 0.785 15 G HN -0.227 7.993 8.290 -0.117 0.000 0.491 16 N N 2.526 121.246 118.700 0.033 0.000 2.690 16 N HA 0.125 4.849 4.740 -0.027 0.000 0.187 16 N C 1.073 176.546 175.510 -0.062 0.000 1.295 16 N CA 0.422 53.450 53.050 -0.036 0.000 1.100 16 N CB 1.465 39.880 38.487 -0.120 0.000 1.336 16 N HN -0.353 7.991 8.380 -0.060 0.000 0.458 17 L N -2.508 118.659 121.223 -0.093 0.000 2.044 17 L HA -0.052 4.257 4.340 -0.051 0.000 0.205 17 L C 1.883 178.688 176.870 -0.109 0.000 1.075 17 L CA 2.960 57.751 54.840 -0.083 0.000 0.747 17 L CB -0.677 41.335 42.059 -0.079 0.000 0.903 17 L HN -0.111 8.051 8.230 -0.113 0.000 0.435 18 I N -1.939 118.506 120.570 -0.207 0.000 2.118 18 I HA -0.382 3.567 4.170 -0.370 0.000 0.241 18 I C -0.358 175.606 176.117 -0.255 0.000 1.070 18 I CA 2.420 63.482 61.300 -0.397 0.000 1.327 18 I CB -0.356 37.276 38.000 -0.612 0.000 1.034 18 I HN 0.054 8.141 8.210 -0.206 0.000 0.405 19 K N -7.765 112.564 120.400 -0.119 0.000 2.987 19 K HA 0.176 4.577 4.320 0.135 0.000 0.224 19 K C -1.718 174.926 176.600 0.072 0.000 1.209 19 K CA -0.553 55.779 56.287 0.075 0.000 0.971 19 K CB -0.182 32.459 32.500 0.235 0.000 1.252 19 K HN -0.527 7.630 8.250 -0.156 0.000 0.580 20 Q N 3.036 122.875 119.800 0.065 0.000 2.205 20 Q HA 0.100 4.700 4.340 0.106 -0.196 0.193 20 Q C -1.339 174.719 176.000 0.097 0.000 0.995 20 Q CA 1.352 57.206 55.803 0.085 0.000 0.842 20 Q CB 2.403 31.178 28.738 0.061 0.000 0.941 20 Q HN -0.367 7.926 8.270 0.038 0.000 0.515 21 N N -3.252 115.498 118.700 0.084 0.000 2.732 21 N HA 0.053 4.862 4.740 0.114 0.000 0.230 21 N C -1.648 173.914 175.510 0.088 0.000 1.487 21 N CA 1.076 54.181 53.050 0.090 0.000 0.765 21 N CB 0.732 39.259 38.487 0.067 0.000 1.384 21 N HN 0.178 8.600 8.380 0.069 0.000 0.530 22 A N 0.573 123.456 122.820 0.106 0.000 1.657 22 A HA 0.306 4.674 4.320 0.080 0.000 0.202 22 A C 0.224 177.879 177.584 0.117 0.000 1.712 22 A CA 0.629 52.718 52.037 0.086 0.000 1.203 22 A CB 0.796 19.822 19.000 0.043 0.000 1.093 22 A HN -0.229 7.996 8.150 0.125 0.000 0.507 23 V N 0.697 120.688 119.914 0.127 0.000 2.515 23 V HA -0.456 3.700 4.120 0.060 0.000 0.250 23 V C 1.840 178.190 176.094 0.426 0.000 1.058 23 V CA 4.086 66.479 62.300 0.155 0.000 1.064 23 V CB -0.221 31.666 31.823 0.107 0.000 0.675 23 V HN -0.208 8.044 8.190 0.103 0.000 0.461 24 E N -0.184 120.292 120.200 0.462 0.000 2.047 24 E HA -0.398 4.418 4.350 0.776 0.000 0.191 24 E C 1.679 178.489 176.600 0.350 0.000 0.987 24 E CA 3.207 59.898 56.400 0.486 0.000 0.799 24 E CB -1.022 28.851 29.700 0.287 0.000 0.752 24 E HN -0.033 8.519 8.360 0.319 0.000 0.449 25 Q N -1.432 118.508 119.800 0.233 0.000 2.170 25 Q HA -0.248 4.176 4.340 0.140 0.000 0.203 25 Q C 2.223 178.335 176.000 0.186 0.000 0.976 25 Q CA 2.502 58.405 55.803 0.168 0.000 0.858 25 Q CB -0.620 28.186 28.738 0.113 0.000 0.907 25 Q HN 0.027 8.502 8.270 0.216 -0.075 0.433 26 L N -5.707 115.648 121.223 0.219 0.000 2.081 26 L HA -0.249 4.176 4.340 0.142 0.000 0.212 26 L C 0.728 177.754 176.870 0.260 0.000 1.080 26 L CA 1.383 56.343 54.840 0.199 0.000 0.754 26 L CB -0.612 41.528 42.059 0.136 0.000 0.893 26 L HN -0.301 8.058 8.230 0.214 0.000 0.433 27 Q N -2.644 117.409 119.800 0.421 0.000 2.435 27 Q HA -0.421 4.194 4.340 0.458 0.000 0.312 27 Q C -1.541 174.657 176.000 0.330 0.000 1.333 27 Q CA 0.361 56.382 55.803 0.364 0.000 0.883 27 Q CB -1.192 27.650 28.738 0.172 0.000 1.170 27 Q HN -0.590 7.925 8.270 0.492 0.050 0.443 28 V N -0.825 119.355 119.914 0.444 0.000 2.370 28 V HA 0.100 4.348 4.120 0.213 0.000 0.279 28 V C -0.081 176.224 176.094 0.352 0.000 1.029 28 V CA -0.065 62.412 62.300 0.295 0.000 0.870 28 V CB -0.586 31.360 31.823 0.205 0.000 0.984 28 V HN -0.234 8.302 8.190 0.577 0.000 0.451 29 G N 8.359 117.306 108.800 0.245 0.000 4.649 29 G HA2 0.240 4.524 3.960 0.301 0.000 0.312 29 G HA3 0.240 4.308 3.960 0.180 0.000 0.312 29 G C -1.030 173.982 174.900 0.187 0.000 1.403 29 G CA 0.354 45.593 45.100 0.231 0.000 1.248 29 G HN 0.416 8.819 8.290 0.190 0.000 0.581 30 Q N 0.191 120.107 119.800 0.194 0.000 2.534 30 Q HA 0.143 4.551 4.340 0.114 0.000 0.207 30 Q C -1.142 174.929 176.000 0.118 0.000 0.735 30 Q CA 0.547 56.430 55.803 0.134 0.000 0.904 30 Q CB 1.645 30.448 28.738 0.108 0.000 1.294 30 Q HN -0.019 8.323 8.270 0.230 0.066 0.553 31 S N -2.520 113.253 115.700 0.122 0.000 2.536 31 S HA 0.142 4.740 4.470 0.012 -0.120 0.271 31 S C 0.058 174.643 174.600 -0.026 0.000 1.134 31 S CA -1.305 56.918 58.200 0.038 0.000 0.897 31 S CB 1.582 64.792 63.200 0.016 0.000 1.094 31 S HN -0.705 7.703 8.310 0.164 0.000 0.473 32 K N 7.918 128.140 120.400 -0.296 0.000 2.031 32 K HA -0.233 3.464 4.320 -1.039 0.000 0.205 32 K C 2.165 178.581 176.600 -0.307 0.000 1.049 32 K CA 2.760 58.587 56.287 -0.767 0.000 0.939 32 K CB -0.507 31.220 32.500 -1.287 0.000 0.717 32 K HN 0.344 8.690 8.250 -0.229 -0.233 0.438 33 Q N -1.215 118.466 119.800 -0.199 0.000 2.167 33 Q HA -0.232 4.031 4.340 -0.127 0.000 0.202 33 Q C 1.612 177.584 176.000 -0.046 0.000 0.970 33 Q CA 2.668 58.404 55.803 -0.111 0.000 0.855 33 Q CB -1.054 27.624 28.738 -0.099 0.000 0.911 33 Q HN 0.273 8.411 8.270 -0.219 0.000 0.438 34 Q N -0.172 119.618 119.800 -0.016 0.000 2.016 34 Q HA -0.245 4.098 4.340 0.005 0.000 0.200 34 Q C 2.507 178.538 176.000 0.051 0.000 0.978 34 Q CA 2.565 58.378 55.803 0.018 0.000 0.833 34 Q CB -0.463 28.293 28.738 0.030 0.000 0.895 34 Q HN -0.630 7.622 8.270 -0.031 0.000 0.427 35 V N 0.203 120.183 119.914 0.110 0.000 2.343 35 V HA -0.349 3.816 4.120 0.074 0.000 0.247 35 V C 1.732 177.970 176.094 0.239 0.000 1.051 35 V CA 3.251 65.648 62.300 0.163 0.000 1.036 35 V CB -0.511 31.445 31.823 0.222 0.000 0.654 35 V HN -0.655 7.604 8.190 0.117 0.000 0.451 36 S N -0.553 115.301 115.700 0.258 0.000 2.383 36 S HA -0.295 4.315 4.470 0.233 0.000 0.227 36 S C 1.995 176.579 174.600 -0.027 0.000 1.026 36 S CA 3.350 61.588 58.200 0.063 0.000 0.981 36 S CB -0.410 62.610 63.200 -0.299 0.000 0.818 36 S HN -0.618 7.810 8.310 0.197 0.000 0.472 37 A N 2.385 125.188 122.820 -0.028 0.000 1.902 37 A HA -0.260 4.031 4.320 -0.048 0.000 0.217 37 A C 2.351 179.930 177.584 -0.009 0.000 1.181 37 A CA 2.882 54.902 52.037 -0.029 0.000 0.623 37 A CB -0.524 18.458 19.000 -0.031 0.000 0.818 37 A HN -0.311 7.830 8.150 -0.015 0.000 0.443 38 L N -2.853 118.374 121.223 0.007 0.000 2.056 38 L HA -0.314 4.023 4.340 -0.005 0.000 0.207 38 L C 2.133 178.999 176.870 -0.006 0.000 1.078 38 L CA 2.640 57.480 54.840 0.000 0.000 0.749 38 L CB -0.131 41.929 42.059 0.001 0.000 0.901 38 L HN -0.272 7.969 8.230 0.018 0.000 0.433 39 L N -4.111 117.119 121.223 0.011 0.000 2.046 39 L HA -0.240 4.083 4.340 -0.030 0.000 0.208 39 L C 0.197 177.083 176.870 0.026 0.000 1.077 39 L CA 1.610 56.457 54.840 0.013 0.000 0.747 39 L CB 0.790 42.888 42.059 0.066 0.000 0.896 39 L HN -0.379 7.875 8.230 0.039 0.000 0.432 40 G N -3.368 105.444 108.800 0.020 0.000 3.002 40 G HA2 -0.264 3.683 3.960 -0.020 0.000 0.224 40 G HA3 -0.264 3.872 3.960 0.004 -0.174 0.224 40 G C -1.409 173.481 174.900 -0.017 0.000 1.013 40 G CA -0.223 44.875 45.100 -0.002 0.000 1.200 40 G HN -0.204 7.999 8.290 0.020 0.099 0.589 41 T N 1.458 115.960 114.554 -0.086 0.000 3.003 41 T HA 0.274 4.545 4.350 -0.132 0.000 0.354 41 T C -2.741 171.790 174.700 -0.281 0.000 1.651 41 T CA -1.322 60.665 62.100 -0.189 0.000 1.103 41 T CB 2.807 71.525 68.868 -0.249 0.000 1.450 41 T HN -0.327 7.859 8.240 -0.090 0.000 0.484 42 P HA 0.128 4.421 4.420 -0.211 0.000 0.272 42 P C -0.611 176.449 177.300 -0.399 0.000 1.254 42 P CA -0.428 62.505 63.100 -0.278 0.000 0.795 42 P CB 0.882 32.453 31.700 -0.215 0.000 1.022 43 S N -1.204 114.327 115.700 -0.281 0.000 3.081 43 S HA 0.210 4.489 4.470 -0.318 0.000 0.316 43 S C -1.700 172.807 174.600 -0.156 0.000 1.089 43 S CA -1.217 56.833 58.200 -0.251 0.000 0.897 43 S CB 0.955 64.019 63.200 -0.226 0.000 1.358 43 S HN -0.027 8.156 8.310 -0.212 0.000 0.678 44 I N 2.255 122.760 120.570 -0.107 0.000 2.460 44 I HA 0.348 4.492 4.170 -0.043 0.000 0.277 44 I C -1.962 174.130 176.117 -0.042 0.000 1.057 44 I CA -2.642 58.635 61.300 -0.038 0.000 1.179 44 I CB 1.641 39.679 38.000 0.064 0.000 1.329 44 I HN 0.204 8.321 8.210 -0.156 0.000 0.478 45 P HA 0.287 4.689 4.420 -0.030 0.000 0.214 45 P C -1.674 175.634 177.300 0.012 0.000 1.826 45 P CA -1.126 61.960 63.100 -0.023 0.000 0.977 45 P CB -1.003 30.675 31.700 -0.036 0.000 1.930 46 D N 2.279 122.705 120.400 0.043 0.000 2.280 46 D HA 0.187 4.873 4.640 0.076 0.000 0.243 46 D C -0.269 176.090 176.300 0.100 0.000 1.129 46 D CA -3.608 50.445 54.000 0.088 0.000 0.848 46 D CB 1.848 42.728 40.800 0.133 0.000 1.107 46 D HN -0.571 7.746 8.370 0.038 0.076 0.471 47 P HA 0.004 4.461 4.420 0.062 0.000 0.237 47 P C -0.883 176.504 177.300 0.145 0.000 1.178 47 P CA 0.385 63.543 63.100 0.096 0.000 0.766 47 P CB 0.139 31.884 31.700 0.075 0.000 0.876 48 F N 0.300 120.282 119.950 0.054 0.000 2.044 48 F HA -0.194 4.361 4.527 0.046 0.000 0.287 48 F C 0.215 176.092 175.800 0.128 0.000 1.155 48 F CA 1.654 59.698 58.000 0.074 0.000 1.152 48 F CB 1.379 40.426 39.000 0.078 0.000 1.013 48 F HN -0.536 8.182 8.300 0.305 -0.235 0.478 49 H N -1.544 117.597 119.070 0.119 0.000 2.661 49 H HA 0.139 4.671 4.556 -0.039 0.000 0.243 49 H C -1.868 173.540 175.328 0.133 0.000 1.410 49 H CA -0.770 55.295 56.048 0.029 0.000 1.509 49 H CB 0.647 30.374 29.762 -0.058 0.000 1.761 49 H HN 0.053 9.040 8.280 0.470 -0.425 0.576 50 A N 5.850 128.831 122.820 0.268 0.000 2.544 50 A HA 0.116 4.547 4.320 0.185 0.000 0.301 50 A C -1.016 176.725 177.584 0.262 0.000 1.368 50 A CA -0.144 52.015 52.037 0.204 0.000 1.045 50 A CB -0.505 18.566 19.000 0.119 0.000 1.129 50 A HN 0.416 8.696 8.150 0.217 0.000 0.540 51 Q N 4.879 124.815 119.800 0.227 0.000 2.394 51 Q HA 0.226 4.977 4.340 0.316 -0.222 0.166 51 Q C 0.021 176.213 176.000 0.321 0.000 1.037 51 Q CA -0.773 55.173 55.803 0.238 0.000 1.023 51 Q CB 1.756 30.530 28.738 0.061 0.000 2.067 51 Q HN -0.420 7.951 8.270 0.168 0.000 0.502 52 R N -1.006 119.569 120.500 0.125 0.000 2.698 52 R HA -0.185 4.165 4.340 -0.155 -0.103 0.266 52 R C -0.008 176.393 176.300 0.168 0.000 1.026 52 R CA 0.008 56.048 56.100 -0.100 0.000 1.102 52 R CB 0.317 30.167 30.300 -0.750 0.000 0.978 52 R HN 0.092 8.412 8.270 0.082 0.000 0.436 53 W N 6.256 127.541 121.300 -0.024 0.000 2.318 53 W HA 0.091 4.989 4.660 0.397 0.000 0.362 53 W C -2.454 173.949 176.519 -0.192 0.000 0.978 53 W CA -3.517 53.915 57.345 0.146 0.000 1.509 53 W CB -1.135 28.537 29.460 0.353 0.000 1.437 53 W HN 0.811 8.783 8.180 -0.167 0.107 0.361 54 D N 8.881 129.091 120.400 -0.317 0.000 2.590 54 D HA 0.193 4.544 4.640 -0.482 0.000 0.280 54 D C -2.060 173.802 176.300 -0.729 0.000 1.197 54 D CA -0.979 52.680 54.000 -0.568 0.000 0.967 54 D CB -0.139 40.299 40.800 -0.605 0.000 0.987 54 D HN -0.159 8.003 8.370 -0.346 0.000 0.508 55 Y N -0.636 119.748 120.300 0.140 0.000 2.544 55 Y HA 0.197 4.813 4.550 0.110 0.000 0.342 55 Y C -0.301 175.722 175.900 0.205 0.000 1.062 55 Y CA -1.368 56.850 58.100 0.196 0.000 1.023 55 Y CB 3.866 42.494 38.460 0.279 0.000 1.308 55 Y HN -0.587 7.780 8.280 0.145 0.000 0.457 56 T N 5.866 120.587 114.554 0.278 0.000 2.978 56 T HA -0.002 4.646 4.350 0.200 -0.178 0.278 56 T C -0.572 174.274 174.700 0.244 0.000 0.945 56 T CA 0.836 63.064 62.100 0.214 0.000 1.070 56 T CB -0.588 68.354 68.868 0.124 0.000 0.948 56 T HN 0.181 8.575 8.240 0.257 0.000 0.617 57 S N 7.793 123.688 115.700 0.324 0.000 2.652 57 S HA 0.175 4.746 4.470 0.168 0.000 0.270 57 S C -1.348 173.351 174.600 0.164 0.000 1.243 57 S CA 0.706 59.057 58.200 0.253 0.000 0.999 57 S CB 1.547 64.972 63.200 0.374 0.000 0.973 57 S HN 0.348 8.813 8.310 0.400 0.085 0.544 58 T N 0.907 115.519 114.554 0.097 0.000 2.956 58 T HA 0.384 4.932 4.350 0.068 -0.157 0.312 58 T C -1.721 173.002 174.700 0.039 0.000 1.151 58 T CA -0.730 61.404 62.100 0.057 0.000 1.024 58 T CB 2.073 70.955 68.868 0.023 0.000 1.140 58 T HN 0.147 8.433 8.240 0.076 0.000 0.473 59 Q N 6.790 126.613 119.800 0.038 0.000 2.321 59 Q HA 0.418 4.765 4.340 0.012 0.000 0.270 59 Q C -1.175 174.836 176.000 0.020 0.000 1.032 59 Q CA -1.642 54.176 55.803 0.025 0.000 0.784 59 Q CB 3.413 32.171 28.738 0.034 0.000 1.264 59 Q HN 0.566 8.864 8.270 0.047 0.000 0.448 60 R N 7.472 127.977 120.500 0.009 0.000 3.907 60 R HA -0.058 4.289 4.340 0.012 0.000 0.241 60 R C -0.393 175.910 176.300 0.005 0.000 1.784 60 R CA 0.445 56.550 56.100 0.008 0.000 1.509 60 R CB -2.061 28.241 30.300 0.004 0.000 1.275 60 R HN 0.667 8.939 8.270 0.004 0.000 0.642 61 V N -0.514 119.403 119.914 0.006 0.000 2.759 61 V HA -0.207 3.904 4.120 -0.014 0.000 0.256 61 V C -0.423 175.660 176.094 -0.018 0.000 1.080 61 V CA 0.961 63.256 62.300 -0.008 0.000 1.101 61 V CB 0.563 32.382 31.823 -0.008 0.000 0.698 61 V HN -0.429 7.649 8.190 0.015 0.122 0.477 62 D N -1.282 119.120 120.400 0.004 0.000 2.382 62 D HA -0.037 4.590 4.640 -0.022 0.000 0.240 62 D C -0.651 175.647 176.300 -0.003 0.000 1.146 62 D CA 0.536 54.536 54.000 0.001 0.000 0.897 62 D CB 1.354 42.175 40.800 0.036 0.000 1.197 62 D HN -0.441 7.898 8.370 0.019 0.043 0.432 63 R N 2.617 123.113 120.500 -0.007 0.000 2.531 63 R HA 0.109 4.457 4.340 0.014 0.000 0.316 63 R C -0.753 175.560 176.300 0.021 0.000 0.955 63 R CA 0.170 56.276 56.100 0.010 0.000 1.120 63 R CB 0.977 31.288 30.300 0.018 0.000 1.361 63 R HN 0.289 8.553 8.270 -0.011 0.000 0.534 64 L N -0.416 120.820 121.223 0.022 0.000 2.187 64 L HA 0.143 4.502 4.340 0.032 0.000 0.197 64 L C 0.716 177.604 176.870 0.030 0.000 1.090 64 L CA 1.620 56.478 54.840 0.029 0.000 0.781 64 L CB -0.270 41.808 42.059 0.032 0.000 0.956 64 L HN 0.212 8.874 8.230 0.017 -0.422 0.463 65 A N -2.615 120.226 122.820 0.035 0.000 1.941 65 A HA 0.011 4.348 4.320 0.028 0.000 0.214 65 A C 0.602 178.201 177.584 0.024 0.000 1.368 65 A CA 1.227 53.284 52.037 0.033 0.000 0.651 65 A CB 1.423 20.451 19.000 0.047 0.000 1.064 65 A HN -0.260 8.316 8.150 0.039 -0.402 0.492 66 R N -3.707 116.808 120.500 0.025 0.000 5.635 66 R HA 0.101 4.447 4.340 0.011 0.000 0.086 66 R C -1.672 174.636 176.300 0.014 0.000 0.868 66 R CA 0.665 56.773 56.100 0.012 0.000 0.902 66 R CB 1.232 31.531 30.300 -0.001 0.000 1.226 66 R HN 0.412 9.096 8.270 0.038 -0.391 0.385 67 T N -3.842 110.719 114.554 0.012 0.000 2.853 67 T HA 0.172 4.537 4.350 0.026 0.000 0.311 67 T C -1.867 172.854 174.700 0.035 0.000 1.307 67 T CA -1.643 60.466 62.100 0.014 0.000 1.019 67 T CB 2.854 71.719 68.868 -0.006 0.000 1.264 67 T HN -0.397 7.844 8.240 0.002 0.000 0.497 68 E N 2.591 122.837 120.200 0.077 0.000 2.105 68 E HA 0.200 4.757 4.350 0.345 0.000 0.285 68 E C -1.580 175.049 176.600 0.049 0.000 1.055 68 E CA -0.937 55.564 56.400 0.169 0.000 0.843 68 E CB 0.753 30.563 29.700 0.183 0.000 1.067 68 E HN 0.328 8.721 8.360 0.056 0.000 0.398 69 I N 7.235 127.686 120.570 -0.199 0.000 2.342 69 I HA 0.028 4.158 4.170 -0.068 0.000 0.291 69 I C -0.007 176.121 176.117 0.019 0.000 1.010 69 I CA -0.283 60.895 61.300 -0.203 0.000 1.308 69 I CB 0.593 38.328 38.000 -0.442 0.000 1.400 69 I HN 0.236 8.112 8.210 -0.557 0.000 0.488 70 K N 8.610 129.116 120.400 0.176 0.000 2.606 70 K HA 0.269 4.915 4.320 0.544 0.000 0.196 70 K C -1.420 175.374 176.600 0.323 0.000 1.048 70 K CA -1.442 55.070 56.287 0.374 0.000 1.017 70 K CB 0.020 32.781 32.500 0.434 0.000 1.413 70 K HN 0.785 9.021 8.250 0.135 0.096 0.568 71 N N 4.616 123.462 118.700 0.243 0.000 2.671 71 N HA -0.078 4.880 4.740 0.127 -0.142 0.274 71 N C -1.920 173.597 175.510 0.013 0.000 1.188 71 N CA 0.366 53.493 53.050 0.129 0.000 1.065 71 N CB -0.550 37.987 38.487 0.084 0.000 1.415 71 N HN 0.116 8.655 8.380 0.265 0.000 0.511 72 F N 4.531 124.280 119.950 -0.334 0.000 2.513 72 F HA 0.298 4.503 4.527 -0.743 -0.124 0.358 72 F C -0.983 174.336 175.800 -0.801 0.000 1.118 72 F CA -1.568 55.998 58.000 -0.723 0.000 1.037 72 F CB 2.228 40.691 39.000 -0.896 0.000 1.276 72 F HN -0.551 7.756 8.300 0.064 0.031 0.446 73 T N 10.716 124.827 114.554 -0.739 0.000 2.863 73 T HA 0.167 4.306 4.350 -0.690 -0.204 0.299 73 T C -1.618 172.573 174.700 -0.849 0.000 0.973 73 T CA 0.696 62.377 62.100 -0.698 0.000 0.994 73 T CB -0.116 68.502 68.868 -0.416 0.000 0.961 73 T HN 0.546 8.426 8.240 -0.599 0.000 0.552 74 V N 7.311 126.635 119.914 -0.982 0.000 2.487 74 V HA 0.725 4.685 4.120 -0.569 -0.182 0.298 74 V C -2.668 172.872 176.094 -0.923 0.000 1.028 74 V CA -2.881 58.906 62.300 -0.856 0.000 0.860 74 V CB 3.141 34.406 31.823 -0.930 0.000 0.991 74 V HN 0.815 8.334 8.190 -0.949 0.101 0.427 75 F N 8.616 128.203 119.950 -0.604 0.000 2.408 75 F HA 0.324 4.642 4.527 -0.349 0.000 0.344 75 F C -1.377 174.155 175.800 -0.448 0.000 1.112 75 F CA -0.394 57.347 58.000 -0.432 0.000 1.096 75 F CB 2.142 41.008 39.000 -0.222 0.000 1.129 75 F HN 0.891 9.107 8.300 -0.142 0.000 0.486 76 F N 0.673 120.764 119.950 0.236 0.000 2.577 76 F HA 0.697 5.522 4.527 0.206 -0.174 0.318 76 F C 0.246 176.170 175.800 0.206 0.000 1.065 76 F CA -1.983 56.140 58.000 0.205 0.000 0.929 76 F CB 3.788 42.898 39.000 0.183 0.000 1.237 76 F HN 0.099 8.460 8.300 0.102 0.000 0.468 77 E N 2.882 123.313 120.200 0.386 0.000 2.034 77 E HA -0.175 4.404 4.350 0.381 0.000 0.192 77 E C 0.498 177.307 176.600 0.348 0.000 0.963 77 E CA 3.267 59.862 56.400 0.326 0.000 0.831 77 E CB 1.323 31.143 29.700 0.199 0.000 0.801 77 E HN 0.032 8.631 8.360 0.398 0.000 0.463 78 N N -4.892 113.935 118.700 0.211 0.000 3.013 78 N HA 0.091 5.194 4.740 0.202 -0.242 0.250 78 N C 2.014 177.566 175.510 0.071 0.000 0.997 78 N CA 2.241 55.381 53.050 0.149 0.000 1.052 78 N CB 0.718 39.246 38.487 0.069 0.000 1.663 78 N HN 0.249 8.745 8.380 0.193 0.000 0.641 79 E N -1.330 118.902 120.200 0.055 0.000 2.099 79 E HA -0.025 4.282 4.350 -0.071 0.000 0.191 79 E C -0.399 176.274 176.600 0.122 0.000 0.962 79 E CA 1.535 57.948 56.400 0.021 0.000 0.826 79 E CB 0.297 30.006 29.700 0.015 0.000 0.788 79 E HN 0.112 8.510 8.360 0.064 0.000 0.461 80 Q N -0.557 119.345 119.800 0.170 0.000 2.337 80 Q HA -0.003 4.480 4.340 0.198 -0.024 0.270 80 Q C -0.962 175.247 176.000 0.350 0.000 1.002 80 Q CA 0.064 55.996 55.803 0.216 0.000 0.888 80 Q CB 0.557 29.384 28.738 0.148 0.000 1.222 80 Q HN -0.366 7.989 8.270 0.142 0.000 0.400 81 V N 4.408 124.551 119.914 0.381 0.000 2.432 81 V HA 0.008 4.589 4.120 0.562 -0.124 0.275 81 V C 0.558 176.820 176.094 0.281 0.000 1.043 81 V CA 0.188 62.761 62.300 0.455 0.000 0.925 81 V CB -0.270 31.888 31.823 0.558 0.000 0.985 81 V HN 0.347 8.708 8.190 0.318 0.019 0.466 82 V N 9.954 129.982 119.914 0.191 0.000 2.403 82 V HA -0.050 4.109 4.120 0.064 0.000 0.239 82 V C -0.617 175.466 176.094 -0.018 0.000 1.041 82 V CA 2.359 64.705 62.300 0.077 0.000 1.051 82 V CB 0.860 32.719 31.823 0.059 0.000 0.704 82 V HN 1.014 9.313 8.190 0.182 0.000 0.472 83 R N -5.560 114.938 120.500 -0.003 0.000 2.663 83 R HA 0.329 4.531 4.340 -0.345 -0.069 0.267 83 R C -2.119 174.179 176.300 -0.002 0.000 1.038 83 R CA -1.051 54.965 56.100 -0.139 0.000 0.886 83 R CB 2.646 32.829 30.300 -0.195 0.000 1.249 83 R HN -0.828 7.487 8.270 0.076 0.000 0.463 84 W N -1.802 119.359 121.300 -0.233 0.000 3.097 84 W HA 0.756 5.233 4.660 -0.631 -0.195 0.335 84 W C -2.453 173.807 176.519 -0.432 0.000 1.114 84 W CA -1.778 55.264 57.345 -0.505 0.000 1.231 84 W CB 2.592 31.640 29.460 -0.687 0.000 1.388 84 W HN 0.548 8.522 8.180 -0.344 0.000 0.485 85 E N 1.292 121.292 120.200 -0.332 0.000 2.207 85 E HA 0.329 4.601 4.350 -0.130 0.000 0.250 85 E C -0.622 175.810 176.600 -0.280 0.000 0.890 85 E CA -1.380 54.889 56.400 -0.219 0.000 0.749 85 E CB 1.303 30.912 29.700 -0.152 0.000 1.193 85 E HN 0.708 8.657 8.360 -0.493 0.115 0.423 86 G N 2.280 111.001 108.800 -0.131 0.000 3.288 86 G HA2 0.219 3.899 3.960 -0.466 0.000 0.337 86 G HA3 0.219 4.092 3.960 -0.144 0.000 0.337 86 G C -0.783 174.144 174.900 0.046 0.000 1.142 86 G CA -0.881 44.099 45.100 -0.200 0.000 1.304 86 G HN 0.400 8.680 8.290 -0.017 0.000 0.475 87 D N 2.710 123.123 120.400 0.023 0.000 2.676 87 D HA 0.069 4.819 4.640 0.183 0.000 0.239 87 D C -0.999 175.449 176.300 0.246 0.000 1.213 87 D CA 0.210 54.290 54.000 0.134 0.000 0.835 87 D CB -0.247 40.587 40.800 0.057 0.000 1.009 87 D HN -0.298 8.021 8.370 -0.085 0.000 0.479 88 Y N -2.079 118.324 120.300 0.172 0.000 2.504 88 Y HA 0.077 4.697 4.550 0.117 0.000 0.351 88 Y C -1.331 174.793 175.900 0.372 0.000 0.988 88 Y CA -3.556 54.667 58.100 0.205 0.000 1.239 88 Y CB -2.241 36.349 38.460 0.218 0.000 1.128 88 Y HN -0.675 7.752 8.280 0.461 0.129 0.525 89 F N 1.168 121.207 119.950 0.148 0.000 2.423 89 F HA -0.239 4.311 4.527 0.039 0.000 0.403 89 F C -2.066 173.772 175.800 0.064 0.000 1.142 89 F CA -0.182 57.851 58.000 0.055 0.000 1.321 89 F CB -1.515 37.473 39.000 -0.019 0.000 1.934 89 F HN 0.248 8.636 8.300 0.147 0.000 0.782 90 P HA 0.157 4.676 4.420 0.164 0.000 0.220 90 P C -1.164 176.193 177.300 0.094 0.000 1.778 90 P CA 0.229 63.411 63.100 0.136 0.000 0.912 90 P CB -1.061 30.696 31.700 0.094 0.000 1.861 91 S N 0.603 116.358 115.700 0.093 0.000 2.357 91 S HA 0.204 4.705 4.470 0.052 0.000 0.209 91 S C -1.048 173.565 174.600 0.022 0.000 0.981 91 S CA 0.013 58.242 58.200 0.049 0.000 1.106 91 S CB 0.788 64.004 63.200 0.026 0.000 1.266 91 S HN -0.056 8.223 8.310 0.131 0.109 0.410 92 Q N 6.270 126.091 119.800 0.035 0.000 3.027 92 Q HA 0.064 4.376 4.340 -0.045 0.000 0.260 92 Q C -1.972 174.023 176.000 -0.007 0.000 1.379 92 Q CA -0.389 55.419 55.803 0.009 0.000 1.038 92 Q CB -1.383 27.392 28.738 0.061 0.000 1.578 92 Q HN 0.316 8.622 8.270 0.060 0.000 0.571 93 D N 0.204 120.567 120.400 -0.062 0.000 2.312 93 D HA 0.116 4.710 4.640 -0.077 0.000 0.229 93 D C -1.218 175.019 176.300 -0.104 0.000 1.337 93 D CA -0.186 53.772 54.000 -0.070 0.000 0.964 93 D CB 2.379 43.155 40.800 -0.039 0.000 1.456 93 D HN -0.338 7.915 8.370 -0.085 0.067 0.547 94 E N 3.298 123.431 120.200 -0.111 0.000 1.795 94 E HA -0.114 4.173 4.350 -0.105 0.000 0.261 94 E C -0.960 175.592 176.600 -0.080 0.000 1.238 94 E CA -0.369 55.979 56.400 -0.088 0.000 1.001 94 E CB -2.160 27.531 29.700 -0.015 0.000 1.065 94 E HN 0.307 8.609 8.360 -0.096 0.000 0.418 95 Q N 4.889 124.648 119.800 -0.069 0.000 3.026 95 Q HA -0.015 4.287 4.340 -0.063 0.000 0.258 95 Q C -1.024 174.953 176.000 -0.037 0.000 1.388 95 Q CA 0.092 55.863 55.803 -0.054 0.000 1.000 95 Q CB -0.962 27.750 28.738 -0.042 0.000 1.634 95 Q HN 0.107 8.273 8.270 -0.071 0.061 0.571 96 L N -0.544 120.659 121.223 -0.034 0.000 2.518 96 L HA 0.271 4.602 4.340 -0.015 0.000 0.257 96 L C -1.653 175.210 176.870 -0.013 0.000 0.980 96 L CA -0.611 54.219 54.840 -0.018 0.000 0.837 96 L CB 3.230 45.281 42.059 -0.013 0.000 1.410 96 L HN -0.498 7.615 8.230 -0.045 0.090 0.410 97 A N 2.831 125.648 122.820 -0.005 0.000 2.541 97 A HA 0.077 4.393 4.320 -0.007 0.000 0.293 97 A C -1.250 176.335 177.584 0.001 0.000 1.307 97 A CA 0.836 52.871 52.037 -0.003 0.000 0.978 97 A CB -0.775 18.225 19.000 -0.000 0.000 1.111 97 A HN 0.288 8.436 8.150 -0.003 0.000 0.535 98 K N 3.771 124.169 120.400 -0.003 0.000 2.501 98 K HA 0.197 4.520 4.320 0.004 0.000 0.252 98 K C -0.256 176.340 176.600 -0.006 0.000 0.934 98 K CA -0.021 56.265 56.287 -0.001 0.000 0.797 98 K CB 2.960 35.463 32.500 0.004 0.000 1.270 98 K HN -0.295 7.950 8.250 -0.010 0.000 0.431 99 A N 6.118 128.936 122.820 -0.004 0.000 3.026 99 A HA 0.173 4.492 4.320 -0.002 0.000 0.272 99 A C -0.970 176.613 177.584 -0.002 0.000 1.782 99 A CA 0.252 52.287 52.037 -0.003 0.000 1.451 99 A CB -1.692 17.307 19.000 -0.002 0.000 1.081 99 A HN 0.629 8.777 8.150 -0.003 0.000 0.611 100 A N 2.839 125.657 122.820 -0.005 0.000 2.500 100 A HA 0.232 4.558 4.320 0.011 0.000 0.291 100 A C -2.910 174.670 177.584 -0.006 0.000 1.048 100 A CA -0.568 51.469 52.037 -0.000 0.000 0.791 100 A CB 0.966 19.961 19.000 -0.008 0.000 1.309 100 A HN 0.051 8.102 8.150 -0.010 0.093 0.397 101 P HA 0.115 4.537 4.420 0.004 0.000 0.237 101 P C -1.546 175.769 177.300 0.026 0.000 1.788 101 P CA -0.394 62.720 63.100 0.023 0.000 1.061 101 P CB -1.470 30.256 31.700 0.043 0.000 1.967 102 K N 3.882 124.231 120.400 -0.085 0.000 2.265 102 K HA 0.175 4.315 4.320 -0.300 0.000 0.242 102 K C -0.600 175.813 176.600 -0.312 0.000 1.137 102 K CA -0.914 55.172 56.287 -0.335 0.000 1.082 102 K CB -0.669 31.552 32.500 -0.465 0.000 1.731 102 K HN 0.057 8.179 8.250 -0.080 0.081 0.392 103 Q N 4.097 123.880 119.800 -0.029 0.000 3.181 103 Q HA 0.074 4.405 4.340 -0.014 0.000 0.293 103 Q C -1.026 175.108 176.000 0.222 0.000 1.406 103 Q CA -0.265 55.576 55.803 0.063 0.000 1.026 103 Q CB -1.512 27.281 28.738 0.092 0.000 1.630 103 Q HN 0.002 8.272 8.270 0.103 0.061 0.553 104 F N -2.247 117.711 119.950 0.014 0.000 3.543 104 F HA 0.168 4.703 4.527 0.013 0.000 0.381 104 F C -0.816 174.994 175.800 0.016 0.000 1.203 104 F CA -1.387 56.622 58.000 0.015 0.000 1.397 104 F CB 0.264 39.274 39.000 0.016 0.000 1.902 104 F HN -0.416 7.708 8.300 -0.206 0.053 0.767 105 G N 4.350 113.196 108.800 0.076 0.000 3.392 105 G HA2 -0.123 3.815 3.960 -0.038 0.000 0.247 105 G HA3 -0.123 3.850 3.960 0.021 0.000 0.247 105 G C -1.158 173.790 174.900 0.079 0.000 1.161 105 G CA 0.115 45.232 45.100 0.029 0.000 1.739 105 G HN 0.297 8.637 8.290 0.082 0.000 0.619 106 R N -0.180 120.415 120.500 0.159 0.000 3.090 106 R HA 0.019 4.543 4.340 0.111 -0.118 0.279 106 R C -1.190 175.267 176.300 0.261 0.000 1.462 106 R CA -0.377 55.819 56.100 0.160 0.000 1.044 106 R CB 1.116 31.491 30.300 0.125 0.000 1.365 106 R HN -0.470 7.816 8.270 0.223 0.118 0.399 107 N N 7.849 126.683 118.700 0.223 0.000 3.050 107 N HA 0.049 5.081 4.740 0.488 0.000 0.289 107 N C -2.480 173.142 175.510 0.187 0.000 1.209 107 N CA 0.836 54.057 53.050 0.284 0.000 1.154 107 N CB -0.327 38.285 38.487 0.208 0.000 1.444 107 N HN 0.561 9.025 8.380 0.141 0.000 0.529 108 L N -0.080 121.234 121.223 0.152 0.000 3.077 108 L HA 0.308 4.869 4.340 0.098 -0.162 0.254 108 L C -1.530 175.376 176.870 0.061 0.000 0.959 108 L CA 0.358 55.261 54.840 0.106 0.000 1.030 108 L CB 2.478 44.612 42.059 0.125 0.000 1.679 108 L HN -0.382 7.898 8.230 0.169 0.052 0.468 109 A N 7.072 129.914 122.820 0.037 0.000 1.828 109 A HA -0.139 4.172 4.320 -0.014 0.000 0.215 109 A C 0.209 177.802 177.584 0.014 0.000 1.203 109 A CA 2.598 54.641 52.037 0.009 0.000 0.614 109 A CB 0.263 19.265 19.000 0.004 0.000 0.844 109 A HN 0.406 8.851 8.150 0.048 -0.266 0.445 110 R N -2.599 117.914 120.500 0.022 0.000 2.960 110 R HA 0.225 4.561 4.340 -0.006 0.000 0.249 110 R C -0.614 175.691 176.300 0.007 0.000 1.192 110 R CA -1.586 54.514 56.100 0.000 0.000 1.035 110 R CB 2.889 33.175 30.300 -0.025 0.000 1.234 110 R HN -0.511 8.024 8.270 0.035 -0.243 0.493 111 D N 0.478 120.861 120.400 -0.029 0.000 2.314 111 D HA -0.072 4.554 4.640 -0.022 0.000 0.252 111 D C -0.263 175.948 176.300 -0.148 0.000 1.295 111 D CA 0.334 54.297 54.000 -0.061 0.000 0.995 111 D CB 0.261 41.014 40.800 -0.078 0.000 1.125 111 D HN 0.078 8.423 8.370 -0.042 0.000 0.537 112 K N -1.708 118.535 120.400 -0.261 0.000 3.146 112 K HA 0.201 4.271 4.320 -0.416 0.000 0.168 112 K C -1.877 174.467 176.600 -0.427 0.000 1.075 112 K CA -0.883 55.101 56.287 -0.505 0.000 0.843 112 K CB 0.424 32.234 32.500 -1.149 0.000 1.002 112 K HN 0.225 8.359 8.250 -0.194 0.000 0.597 113 K N 2.537 122.769 120.400 -0.280 0.000 2.130 113 K HA 0.281 4.450 4.320 -0.252 0.000 0.268 113 K C -1.175 175.296 176.600 -0.216 0.000 0.983 113 K CA -1.246 54.901 56.287 -0.234 0.000 0.893 113 K CB 2.288 34.682 32.500 -0.177 0.000 1.066 113 K HN 0.337 8.824 8.250 -0.229 -0.375 0.450 114 K N 4.305 124.585 120.400 -0.200 0.000 2.312 114 K HA 0.410 4.646 4.320 -0.140 0.000 0.236 114 K C -0.689 175.831 176.600 -0.133 0.000 1.079 114 K CA -1.761 54.434 56.287 -0.154 0.000 0.900 114 K CB 1.056 33.470 32.500 -0.144 0.000 1.297 114 K HN 0.392 8.517 8.250 -0.209 0.000 0.498 115 Q N 0.918 120.656 119.800 -0.104 0.000 2.489 115 Q HA 0.007 4.290 4.340 -0.095 0.000 0.231 115 Q C -0.857 175.088 176.000 -0.091 0.000 1.273 115 Q CA 0.536 56.285 55.803 -0.090 0.000 0.898 115 Q CB -1.680 27.017 28.738 -0.068 0.000 1.545 115 Q HN 0.172 8.384 8.270 -0.097 0.000 0.538 116 R N 3.651 124.081 120.500 -0.117 0.000 4.599 116 R HA 0.011 4.291 4.340 -0.100 0.000 0.243 116 R C 0.052 176.237 176.300 -0.192 0.000 1.010 116 R CA -0.066 55.959 56.100 -0.126 0.000 1.340 116 R CB 1.207 31.444 30.300 -0.105 0.000 1.223 116 R HN -0.271 7.881 8.270 -0.133 0.039 0.609 117 G N 5.567 114.256 108.800 -0.184 0.000 2.604 117 G HA2 -0.283 3.529 3.960 -0.247 0.000 0.216 117 G HA3 -0.283 3.565 3.960 -0.187 0.000 0.216 117 G C -0.836 173.804 174.900 -0.434 0.000 1.265 117 G CA 1.039 45.990 45.100 -0.248 0.000 0.804 117 G HN 0.287 8.497 8.290 -0.133 0.000 0.579 118 R N 0.000 120.293 120.500 -0.344 0.000 2.786 118 R HA 0.000 3.784 4.340 -0.927 0.000 0.208 118 R CA 0.000 55.848 56.100 -0.419 0.000 0.921 118 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 118 R HN 0.000 8.149 8.270 -0.202 0.000 0.535