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 1jvr_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMGQIHGLSP TPIPKAPRGL STHHWLNFLQ AAYRLQPGPS DFDFQQLRRF DATA SEQUENCE LKLALKTPIW LNPIDYSLLA SLIPKGYPGR VVEIINILVK NQVSPSAPAA DATA SEQUENCE PVPTPICPTT TPPPPPPPSP EAHVPPPYVE PTTTQCF 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 0 H HA 0.000 4.564 4.556 0.013 0.000 0.296 0 H C 0.000 175.330 175.328 0.004 0.000 0.993 0 H CA 0.000 56.057 56.048 0.015 0.000 1.023 0 H CB 0.000 29.770 29.762 0.013 0.000 1.292 1 M N 3.260 122.933 119.600 0.122 0.000 3.355 1 M HA -0.380 4.124 4.480 0.039 0.000 0.169 1 M C -0.762 175.566 176.300 0.047 0.000 1.360 1 M CA 0.791 56.123 55.300 0.054 0.000 0.874 1 M CB -0.563 32.054 32.600 0.028 0.000 1.274 1 M HN 0.625 8.990 8.290 0.125 0.000 0.621 2 G N 1.682 110.508 108.800 0.044 0.000 1.674 2 G HA2 -0.189 3.785 3.960 0.023 0.000 0.192 2 G HA3 -0.189 3.790 3.960 0.032 0.000 0.192 2 G C -1.942 172.978 174.900 0.034 0.000 1.551 2 G CA 0.130 45.249 45.100 0.033 0.000 1.320 2 G HN 0.225 8.543 8.290 0.047 0.000 0.432 3 Q N 1.444 121.267 119.800 0.039 0.000 3.825 3 Q HA 0.209 4.564 4.340 0.026 0.000 0.218 3 Q C -1.677 174.346 176.000 0.037 0.000 0.882 3 Q CA -0.648 55.174 55.803 0.031 0.000 0.766 3 Q CB 1.740 30.491 28.738 0.021 0.000 1.497 3 Q HN 0.152 8.534 8.270 0.047 -0.084 0.428 4 I N -0.342 120.248 120.570 0.033 0.000 8.900 4 I HA -0.438 3.774 4.170 -0.041 -0.067 0.126 4 I C 0.673 176.860 176.117 0.117 0.000 1.856 4 I CA 0.990 62.300 61.300 0.016 0.000 2.051 4 I CB -1.333 36.657 38.000 -0.016 0.000 3.903 4 I HN 0.101 8.368 8.210 0.037 -0.034 0.173 5 H N 4.552 123.591 119.070 -0.052 0.000 4.836 5 H HA -0.355 4.191 4.556 -0.016 0.000 0.067 5 H C -0.773 174.576 175.328 0.035 0.000 0.594 5 H CA 2.335 58.377 56.048 -0.010 0.000 0.978 5 H CB 0.174 29.929 29.762 -0.012 0.000 0.436 5 H HN 0.748 9.067 8.280 0.028 -0.022 0.790 6 G N -2.194 106.648 108.800 0.069 0.000 2.491 6 G HA2 -0.125 4.207 3.960 0.039 0.000 0.232 6 G HA3 -0.125 3.807 3.960 -0.047 0.000 0.232 6 G C -1.087 173.826 174.900 0.022 0.000 1.609 6 G CA -0.438 44.669 45.100 0.012 0.000 0.880 6 G HN -0.024 8.261 8.290 0.125 0.081 0.515 7 L N -3.275 117.976 121.223 0.048 0.000 3.833 7 L HA -0.427 3.940 4.340 0.045 0.000 0.447 7 L C -0.698 176.200 176.870 0.047 0.000 1.213 7 L CA 1.024 55.889 54.840 0.041 0.000 0.801 7 L CB -0.928 41.146 42.059 0.025 0.000 1.676 7 L HN 0.198 8.530 8.230 0.059 -0.067 0.883 8 S N 0.961 116.709 115.700 0.081 0.000 2.348 8 S HA 0.083 4.589 4.470 0.059 0.000 0.219 8 S C 0.143 174.792 174.600 0.081 0.000 1.033 8 S CA 2.455 60.713 58.200 0.097 0.000 0.974 8 S CB -0.496 62.838 63.200 0.224 0.000 0.868 8 S HN 0.260 8.646 8.310 0.116 -0.006 0.459 9 P HA 0.103 4.552 4.420 0.049 0.000 0.236 9 P C -1.274 176.049 177.300 0.039 0.000 1.177 9 P CA 0.094 63.224 63.100 0.049 0.000 0.773 9 P CB 0.243 31.963 31.700 0.033 0.000 0.878 10 T N -1.618 112.959 114.554 0.039 0.000 3.287 10 T HA -0.274 4.091 4.350 0.025 0.000 0.428 10 T C -1.037 173.675 174.700 0.020 0.000 0.770 10 T CA 0.038 62.155 62.100 0.028 0.000 2.165 10 T CB -0.335 68.552 68.868 0.031 0.000 1.677 10 T HN -0.097 8.090 8.240 0.046 0.080 0.633 11 P HA 0.083 4.507 4.420 0.006 0.000 0.217 11 P C -0.395 176.904 177.300 -0.001 0.000 1.154 11 P CA 1.021 64.124 63.100 0.005 0.000 0.841 11 P CB 0.572 32.273 31.700 0.002 0.000 0.788 12 I N 0.864 121.434 120.570 -0.001 0.000 2.519 12 I HA 0.129 4.291 4.170 -0.013 0.000 0.287 12 I C -1.282 174.829 176.117 -0.009 0.000 1.047 12 I CA -2.737 58.558 61.300 -0.008 0.000 1.381 12 I CB 0.238 38.234 38.000 -0.007 0.000 1.417 12 I HN -0.497 7.715 8.210 0.003 0.000 0.540 13 P HA 0.153 4.566 4.420 -0.012 0.000 0.232 13 P C -1.277 176.009 177.300 -0.022 0.000 1.738 13 P CA -0.978 62.111 63.100 -0.017 0.000 0.948 13 P CB -2.153 29.533 31.700 -0.023 0.000 1.943 14 K N -2.233 118.155 120.400 -0.019 0.000 1.929 14 K HA -0.468 3.842 4.320 -0.016 0.000 0.545 14 K C -1.168 175.418 176.600 -0.022 0.000 1.695 14 K CA 1.504 57.778 56.287 -0.022 0.000 1.020 14 K CB -1.908 30.572 32.500 -0.034 0.000 1.614 14 K HN 0.047 8.208 8.250 -0.013 0.081 0.730 15 A N -1.978 120.829 122.820 -0.022 0.000 1.843 15 A HA 0.040 4.348 4.320 -0.020 0.000 0.213 15 A C -1.190 176.378 177.584 -0.026 0.000 1.202 15 A CA 2.078 54.102 52.037 -0.022 0.000 0.607 15 A CB -1.604 17.385 19.000 -0.018 0.000 0.847 15 A HN 0.378 8.515 8.150 -0.023 0.000 0.445 16 P HA 0.030 4.430 4.420 -0.033 0.000 0.268 16 P C -1.403 175.876 177.300 -0.035 0.000 1.541 16 P CA -0.481 62.600 63.100 -0.031 0.000 1.093 16 P CB -1.279 30.406 31.700 -0.025 0.000 1.551 17 R N 3.186 123.661 120.500 -0.041 0.000 2.419 17 R HA 0.075 4.394 4.340 -0.036 0.000 0.305 17 R C 0.074 176.334 176.300 -0.067 0.000 1.242 17 R CA 0.008 56.081 56.100 -0.045 0.000 1.105 17 R CB -0.270 30.002 30.300 -0.046 0.000 1.116 17 R HN -0.268 7.977 8.270 -0.041 0.000 0.523 18 G N 3.081 111.842 108.800 -0.064 0.000 3.317 18 G HA2 0.073 3.924 3.960 -0.182 0.000 0.308 18 G HA3 0.073 3.911 3.960 -0.204 0.000 0.308 18 G C -1.638 173.220 174.900 -0.071 0.000 1.535 18 G CA 0.303 45.315 45.100 -0.147 0.000 0.788 18 G HN 0.049 8.321 8.290 -0.030 0.000 0.478 19 L N 0.133 121.364 121.223 0.014 0.000 3.833 19 L HA -0.355 4.131 4.340 0.244 0.000 0.447 19 L C -1.085 175.985 176.870 0.333 0.000 1.213 19 L CA 0.968 55.944 54.840 0.226 0.000 0.801 19 L CB -1.123 41.120 42.059 0.306 0.000 1.676 19 L HN 0.110 8.331 8.230 -0.014 0.000 0.883 20 S N -5.377 110.428 115.700 0.175 0.000 3.639 20 S HA -0.392 4.062 4.470 -0.026 0.000 0.692 20 S C 1.345 175.990 174.600 0.075 0.000 2.071 20 S CA 1.903 60.131 58.200 0.047 0.000 2.168 20 S CB 0.832 63.981 63.200 -0.085 0.000 0.330 20 S HN -0.119 8.257 8.310 0.101 -0.006 1.393 21 T N 3.507 117.974 114.554 -0.145 0.000 3.053 21 T HA -0.031 4.343 4.350 0.040 0.000 0.223 21 T C 1.597 176.268 174.700 -0.049 0.000 1.015 21 T CA 3.423 65.438 62.100 -0.142 0.000 1.655 21 T CB -0.094 68.526 68.868 -0.413 0.000 1.279 21 T HN 0.295 8.347 8.240 -0.314 0.000 0.431 22 H N 0.028 119.104 119.070 0.011 0.000 2.472 22 H HA -0.249 4.346 4.556 0.066 0.000 0.296 22 H C 2.470 177.948 175.328 0.250 0.000 1.120 22 H CA 3.798 59.901 56.048 0.090 0.000 1.250 22 H CB -0.300 29.511 29.762 0.081 0.000 1.366 22 H HN 0.526 8.216 8.280 -0.982 0.000 0.524 23 H N -1.122 118.100 119.070 0.253 0.000 2.276 23 H HA -0.203 4.502 4.556 0.248 0.000 0.301 23 H C 1.516 177.080 175.328 0.394 0.000 1.073 23 H CA 2.148 58.377 56.048 0.302 0.000 1.311 23 H CB -1.024 28.933 29.762 0.324 0.000 1.379 23 H HN 0.219 8.493 8.280 0.045 0.033 0.494 24 W N -0.431 121.077 121.300 0.347 0.000 2.381 24 W HA -0.260 4.684 4.660 0.473 0.000 0.301 24 W C 2.197 178.878 176.519 0.269 0.000 1.205 24 W CA 1.398 58.944 57.345 0.335 0.000 1.285 24 W CB 0.510 30.114 29.460 0.239 0.000 1.133 24 W HN -0.762 7.590 8.180 0.585 0.179 0.521 25 L N 1.173 122.434 121.223 0.063 0.000 2.081 25 L HA -0.505 3.664 4.340 -0.285 0.000 0.212 25 L C 1.264 178.069 176.870 -0.110 0.000 1.080 25 L CA 3.042 57.818 54.840 -0.107 0.000 0.754 25 L CB -0.828 41.240 42.059 0.015 0.000 0.893 25 L HN 0.900 9.130 8.230 0.218 0.131 0.433 26 N N -1.333 117.365 118.700 -0.005 0.000 2.364 26 N HA -0.311 4.388 4.740 -0.067 0.000 0.183 26 N C 2.315 177.741 175.510 -0.140 0.000 1.022 26 N CA 3.204 56.206 53.050 -0.080 0.000 0.883 26 N CB 0.149 38.567 38.487 -0.115 0.000 0.965 26 N HN -0.335 7.903 8.380 0.111 0.208 0.438 27 F N -0.080 119.670 119.950 -0.333 0.000 2.505 27 F HA 0.143 4.493 4.527 -0.294 0.000 0.289 27 F C 0.970 176.432 175.800 -0.564 0.000 1.101 27 F CA -0.183 57.587 58.000 -0.383 0.000 1.446 27 F CB 0.784 39.662 39.000 -0.202 0.000 1.123 27 F HN 0.328 8.410 8.300 -0.037 0.196 0.564 28 L N 0.612 121.455 121.223 -0.633 0.000 2.179 28 L HA -0.235 3.701 4.340 -0.674 0.000 0.208 28 L C 1.613 178.335 176.870 -0.247 0.000 1.096 28 L CA 2.168 56.644 54.840 -0.606 0.000 0.779 28 L CB -0.217 41.419 42.059 -0.706 0.000 0.922 28 L HN 0.424 8.035 8.230 -0.697 0.201 0.443 29 Q N -1.094 118.596 119.800 -0.182 0.000 2.020 29 Q HA -0.436 3.866 4.340 -0.063 0.000 0.202 29 Q C 2.232 178.233 176.000 0.001 0.000 0.982 29 Q CA 3.586 59.348 55.803 -0.069 0.000 0.838 29 Q CB -0.216 28.485 28.738 -0.062 0.000 0.899 29 Q HN 0.843 8.862 8.270 -0.208 0.126 0.423 30 A N -1.649 121.158 122.820 -0.022 0.000 1.902 30 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 30 A C 1.793 179.384 177.584 0.012 0.000 1.181 30 A CA 2.719 54.757 52.037 0.002 0.000 0.623 30 A CB -0.880 18.124 19.000 0.006 0.000 0.818 30 A HN -0.445 7.678 8.150 -0.044 0.000 0.443 31 A N -1.322 121.487 122.820 -0.019 0.000 1.940 31 A HA -0.335 3.952 4.320 -0.055 0.000 0.219 31 A C 1.552 179.145 177.584 0.015 0.000 1.176 31 A CA 2.699 54.697 52.037 -0.065 0.000 0.631 31 A CB -0.554 18.296 19.000 -0.250 0.000 0.814 31 A HN -0.590 7.463 8.150 -0.051 0.067 0.446 32 Y N -3.552 116.682 120.300 -0.111 0.000 2.516 32 Y HA -0.091 4.426 4.550 -0.056 0.000 0.291 32 Y C 1.150 177.023 175.900 -0.045 0.000 1.131 32 Y CA 2.322 60.384 58.100 -0.063 0.000 1.281 32 Y CB 0.302 38.734 38.460 -0.047 0.000 1.013 32 Y HN -0.126 8.051 8.280 0.165 0.202 0.554 33 R N -1.254 119.286 120.500 0.066 0.000 2.153 33 R HA -0.157 4.195 4.340 0.020 0.000 0.218 33 R C 0.187 176.474 176.300 -0.022 0.000 1.072 33 R CA 1.457 57.567 56.100 0.016 0.000 0.990 33 R CB 0.114 30.424 30.300 0.016 0.000 0.889 33 R HN -0.807 7.325 8.270 0.072 0.181 0.452 34 L N -1.437 119.769 121.223 -0.028 0.000 2.699 34 L HA -0.017 4.305 4.340 -0.030 0.000 0.146 34 L C -0.538 176.295 176.870 -0.062 0.000 1.639 34 L CA -0.557 54.261 54.840 -0.037 0.000 2.637 34 L CB 0.045 42.088 42.059 -0.028 0.000 2.909 34 L HN -0.541 7.576 8.230 -0.018 0.102 0.694 35 Q N -0.936 118.830 119.800 -0.058 0.000 2.333 35 Q HA 0.003 4.308 4.340 -0.058 0.000 0.299 35 Q C -1.518 174.417 176.000 -0.110 0.000 1.067 35 Q CA -1.292 54.472 55.803 -0.066 0.000 0.943 35 Q CB -0.417 28.294 28.738 -0.045 0.000 1.233 35 Q HN -0.106 8.137 8.270 -0.045 0.000 0.401 36 P HA 0.064 4.326 4.420 -0.263 0.000 0.249 36 P C -1.324 175.888 177.300 -0.146 0.000 1.737 36 P CA -0.348 62.648 63.100 -0.174 0.000 1.128 36 P CB -1.403 30.218 31.700 -0.131 0.000 1.942 37 G N 2.642 111.347 108.800 -0.159 0.000 3.205 37 G HA2 0.256 4.193 3.960 -0.039 0.000 0.343 37 G HA3 0.256 4.202 3.960 -0.024 0.000 0.343 37 G C -2.484 172.407 174.900 -0.014 0.000 1.305 37 G CA -1.871 43.192 45.100 -0.062 0.000 1.120 37 G HN -0.359 7.782 8.290 -0.209 0.024 0.472 38 P HA 0.157 4.722 4.420 0.241 0.000 0.279 38 P C -0.539 176.844 177.300 0.138 0.000 1.318 38 P CA -0.202 62.959 63.100 0.102 0.000 0.819 38 P CB 0.045 31.768 31.700 0.037 0.000 0.927 39 S N 3.758 119.626 115.700 0.281 0.000 4.157 39 S HA -0.497 4.039 4.470 0.110 0.000 0.462 39 S C 0.057 174.696 174.600 0.065 0.000 1.862 39 S CA 2.791 61.055 58.200 0.106 0.000 4.246 39 S CB -0.322 62.828 63.200 -0.084 0.000 0.237 39 S HN 0.389 9.003 8.310 0.506 0.000 0.454 40 D N -0.111 120.199 120.400 -0.151 0.000 3.343 40 D HA -0.267 4.091 4.640 -0.470 0.000 0.231 40 D C -0.480 175.529 176.300 -0.484 0.000 1.749 40 D CA 2.063 55.886 54.000 -0.294 0.000 1.081 40 D CB -0.117 40.693 40.800 0.016 0.000 0.753 40 D HN -0.023 8.234 8.370 -0.158 0.018 0.889 41 F N -1.985 118.067 119.950 0.169 0.000 2.835 41 F HA 0.190 4.833 4.527 0.194 0.000 0.342 41 F C -0.056 175.859 175.800 0.191 0.000 1.202 41 F CA -0.541 57.561 58.000 0.171 0.000 1.240 41 F CB 0.552 39.612 39.000 0.099 0.000 1.005 41 F HN 0.001 8.447 8.300 0.243 0.000 0.507 42 D N 2.254 122.850 120.400 0.326 0.000 2.323 42 D HA -0.074 4.673 4.640 0.178 0.000 0.209 42 D C 1.410 177.808 176.300 0.163 0.000 0.973 42 D CA 2.546 56.659 54.000 0.188 0.000 0.874 42 D CB -0.397 40.444 40.800 0.068 0.000 0.930 42 D HN -0.261 8.254 8.370 0.329 0.053 0.521 43 F N -1.131 118.891 119.950 0.121 0.000 2.494 43 F HA -0.257 4.355 4.527 0.141 0.000 0.298 43 F C 0.765 176.641 175.800 0.128 0.000 1.106 43 F CA 2.713 60.795 58.000 0.137 0.000 1.452 43 F CB -0.827 38.261 39.000 0.148 0.000 1.085 43 F HN -0.101 8.603 8.300 0.728 0.032 0.569 44 Q N -0.271 119.703 119.800 0.289 0.000 2.020 44 Q HA -0.449 4.013 4.340 0.203 0.000 0.202 44 Q C 1.897 177.998 176.000 0.169 0.000 0.982 44 Q CA 2.935 58.862 55.803 0.208 0.000 0.838 44 Q CB -0.949 27.900 28.738 0.185 0.000 0.899 44 Q HN -0.459 7.932 8.270 0.308 0.064 0.423 45 Q N -0.236 119.653 119.800 0.148 0.000 2.364 45 Q HA -0.245 4.180 4.340 0.141 0.000 0.209 45 Q C 2.014 178.125 176.000 0.185 0.000 0.977 45 Q CA 2.359 58.246 55.803 0.141 0.000 0.885 45 Q CB -0.200 28.599 28.738 0.103 0.000 0.941 45 Q HN -0.523 7.832 8.270 0.142 0.000 0.464 46 L N -0.859 120.458 121.223 0.158 0.000 2.121 46 L HA -0.147 4.320 4.340 0.212 0.000 0.200 46 L C 1.561 178.566 176.870 0.225 0.000 1.077 46 L CA 2.038 56.980 54.840 0.169 0.000 0.766 46 L CB 0.102 42.185 42.059 0.042 0.000 0.931 46 L HN -0.627 7.506 8.230 0.146 0.184 0.452 47 R N -0.954 119.650 120.500 0.172 0.000 2.211 47 R HA -0.440 3.930 4.340 0.050 0.000 0.240 47 R C 2.456 178.838 176.300 0.136 0.000 1.144 47 R CA 3.559 59.724 56.100 0.109 0.000 0.992 47 R CB -0.357 29.996 30.300 0.089 0.000 0.869 47 R HN 0.332 8.608 8.270 0.190 0.108 0.462 48 R N -1.376 119.240 120.500 0.195 0.000 2.092 48 R HA -0.243 4.194 4.340 0.161 0.000 0.231 48 R C 2.682 179.166 176.300 0.307 0.000 1.119 48 R CA 2.993 59.224 56.100 0.220 0.000 0.970 48 R CB -0.378 30.058 30.300 0.227 0.000 0.864 48 R HN -0.374 7.975 8.270 0.208 0.045 0.440 49 F N 0.855 120.912 119.950 0.178 0.000 2.270 49 F HA -0.013 4.598 4.527 0.139 0.000 0.295 49 F C 1.146 176.960 175.800 0.025 0.000 1.087 49 F CA 1.010 59.066 58.000 0.094 0.000 1.365 49 F CB 0.443 39.454 39.000 0.018 0.000 1.056 49 F HN 0.033 8.483 8.300 0.452 0.121 0.506 50 L N -0.514 120.666 121.223 -0.072 0.000 2.027 50 L HA -0.539 3.523 4.340 -0.463 0.000 0.206 50 L C 1.809 178.644 176.870 -0.058 0.000 1.074 50 L CA 3.526 58.263 54.840 -0.172 0.000 0.745 50 L CB -0.488 41.559 42.059 -0.021 0.000 0.898 50 L HN 0.170 8.493 8.230 0.153 0.000 0.433 51 K N -1.571 118.837 120.400 0.014 0.000 2.152 51 K HA -0.326 4.024 4.320 0.051 0.000 0.206 51 K C 2.249 178.882 176.600 0.054 0.000 1.048 51 K CA 2.840 59.154 56.287 0.045 0.000 0.933 51 K CB -0.347 32.184 32.500 0.051 0.000 0.721 51 K HN -0.097 8.057 8.250 0.039 0.120 0.447 52 L N -1.744 119.497 121.223 0.030 0.000 1.994 52 L HA -0.237 4.150 4.340 0.079 0.000 0.208 52 L C 1.854 178.736 176.870 0.021 0.000 1.071 52 L CA 2.974 57.840 54.840 0.044 0.000 0.745 52 L CB -0.371 41.752 42.059 0.106 0.000 0.892 52 L HN -0.750 7.364 8.230 0.020 0.127 0.431 53 A N -0.818 121.934 122.820 -0.114 0.000 1.972 53 A HA -0.249 4.065 4.320 -0.010 0.000 0.219 53 A C 2.265 180.216 177.584 0.611 0.000 1.169 53 A CA 2.595 54.643 52.037 0.019 0.000 0.635 53 A CB -0.752 17.736 19.000 -0.853 0.000 0.810 53 A HN -0.151 7.803 8.150 -0.326 0.000 0.446 54 L N -1.238 120.232 121.223 0.411 0.000 2.189 54 L HA -0.254 4.161 4.340 0.125 0.000 0.214 54 L C 1.699 178.623 176.870 0.090 0.000 1.097 54 L CA 2.236 57.196 54.840 0.201 0.000 0.764 54 L CB -0.644 41.471 42.059 0.094 0.000 0.900 54 L HN 0.000 8.261 8.230 0.249 0.119 0.436 55 K N -1.866 118.605 120.400 0.118 0.000 2.439 55 K HA -0.122 4.221 4.320 0.038 0.000 0.197 55 K C -0.192 176.457 176.600 0.081 0.000 1.041 55 K CA 1.203 57.534 56.287 0.073 0.000 0.970 55 K CB 0.590 33.132 32.500 0.069 0.000 0.773 55 K HN -0.479 7.701 8.250 0.136 0.151 0.479 56 T N 2.412 117.066 114.554 0.166 0.000 3.250 56 T HA 0.341 4.739 4.350 0.080 0.000 0.391 56 T C -2.048 172.646 174.700 -0.011 0.000 1.502 56 T CA -3.102 59.097 62.100 0.165 0.000 1.320 56 T CB 0.086 69.121 68.868 0.279 0.000 1.102 56 T HN 0.085 8.272 8.240 0.291 0.227 0.610 57 P HA 0.179 4.256 4.420 -0.572 0.000 0.238 57 P C -1.185 175.972 177.300 -0.238 0.000 1.714 57 P CA -0.373 62.535 63.100 -0.320 0.000 0.908 57 P CB -1.735 29.838 31.700 -0.212 0.000 1.893 58 I N -3.516 116.942 120.570 -0.186 0.000 4.312 58 I HA 0.305 4.437 4.170 -0.063 0.000 0.324 58 I C -0.228 175.898 176.117 0.015 0.000 1.298 58 I CA 0.254 61.532 61.300 -0.038 0.000 1.231 58 I CB 2.268 40.302 38.000 0.057 0.000 1.152 58 I HN 0.127 8.138 8.210 -0.183 0.089 0.421 59 W N -2.478 118.791 121.300 -0.052 0.000 2.872 59 W HA -0.115 4.516 4.660 -0.048 0.000 0.266 59 W C -0.056 176.436 176.519 -0.045 0.000 1.276 59 W CA 0.282 57.591 57.345 -0.060 0.000 1.471 59 W CB -0.052 29.349 29.460 -0.099 0.000 1.071 59 W HN -0.748 7.198 8.180 -0.389 0.000 0.619 60 L N -0.180 120.668 121.223 -0.624 0.000 2.005 60 L HA -0.365 3.716 4.340 -0.433 0.000 0.207 60 L C 2.097 178.843 176.870 -0.207 0.000 1.072 60 L CA 3.034 57.559 54.840 -0.526 0.000 0.744 60 L CB -0.794 40.829 42.059 -0.727 0.000 0.895 60 L HN -0.377 7.275 8.230 -0.964 0.000 0.433 61 N N -0.516 118.075 118.700 -0.183 0.000 2.021 61 N HA -0.202 4.484 4.740 -0.091 0.000 0.198 61 N C -0.309 175.180 175.510 -0.035 0.000 1.041 61 N CA 3.167 56.162 53.050 -0.091 0.000 0.862 61 N CB -1.661 36.781 38.487 -0.074 0.000 1.048 61 N HN 0.295 8.534 8.380 -0.236 0.000 0.427 62 P HA -0.006 4.426 4.420 0.019 0.000 0.233 62 P C -1.123 176.203 177.300 0.044 0.000 1.167 62 P CA -0.470 62.644 63.100 0.023 0.000 0.770 62 P CB 0.380 32.102 31.700 0.037 0.000 0.837 63 I N -0.644 119.954 120.570 0.047 0.000 4.803 63 I HA -0.463 3.880 4.170 0.128 -0.097 0.126 63 I C -2.026 174.127 176.117 0.062 0.000 1.178 63 I CA 0.464 61.816 61.300 0.088 0.000 2.663 63 I CB -0.940 37.126 38.000 0.110 0.000 1.913 63 I HN -0.762 7.249 8.210 0.005 0.202 0.326 64 D N 7.033 127.503 120.400 0.115 0.000 2.688 64 D HA 0.121 4.749 4.640 -0.019 0.000 0.210 64 D C -0.725 175.641 176.300 0.111 0.000 1.333 64 D CA -0.356 53.683 54.000 0.065 0.000 0.920 64 D CB 3.089 43.922 40.800 0.056 0.000 1.554 64 D HN -0.415 8.091 8.370 0.227 0.000 0.579 65 Y N 6.090 126.367 120.300 -0.038 0.000 2.569 65 Y HA -0.314 4.185 4.550 -0.086 0.000 0.293 65 Y C 0.625 176.467 175.900 -0.098 0.000 1.144 65 Y CA 2.116 60.170 58.100 -0.076 0.000 1.321 65 Y CB -0.163 38.241 38.460 -0.093 0.000 0.982 65 Y HN 0.275 8.652 8.280 0.160 0.000 0.558 66 S N -1.663 114.105 115.700 0.114 0.000 2.442 66 S HA -0.256 4.262 4.470 0.080 0.000 0.236 66 S C 0.795 175.399 174.600 0.008 0.000 1.007 66 S CA 2.754 60.990 58.200 0.060 0.000 0.965 66 S CB -0.639 62.584 63.200 0.039 0.000 0.773 66 S HN 0.049 8.357 8.310 0.100 0.062 0.504 67 L N -0.549 120.661 121.223 -0.022 0.000 2.477 67 L HA 0.119 4.440 4.340 -0.032 0.000 0.220 67 L C 0.804 177.533 176.870 -0.235 0.000 1.106 67 L CA 0.708 55.513 54.840 -0.058 0.000 0.851 67 L CB 0.555 42.644 42.059 0.049 0.000 0.994 67 L HN -0.235 7.858 8.230 0.001 0.137 0.462 68 L N 0.264 121.245 121.223 -0.404 0.000 1.973 68 L HA -0.464 3.298 4.340 -0.963 0.000 0.208 68 L C 1.624 178.322 176.870 -0.287 0.000 1.073 68 L CA 3.088 57.504 54.840 -0.706 0.000 0.746 68 L CB -0.332 40.949 42.059 -1.298 0.000 0.891 68 L HN -0.274 7.576 8.230 -0.320 0.188 0.433 69 A N -3.617 119.130 122.820 -0.121 0.000 2.084 69 A HA -0.396 3.930 4.320 0.009 0.000 0.221 69 A C 0.832 178.396 177.584 -0.034 0.000 1.161 69 A CA 2.559 54.587 52.037 -0.014 0.000 0.653 69 A CB -0.833 18.183 19.000 0.027 0.000 0.802 69 A HN -0.524 7.581 8.150 -0.075 0.000 0.457 70 S N -2.921 112.743 115.700 -0.061 0.000 2.357 70 S HA -0.225 4.232 4.470 -0.022 0.000 0.221 70 S C 1.620 176.199 174.600 -0.036 0.000 1.031 70 S CA 2.027 60.203 58.200 -0.041 0.000 0.982 70 S CB 0.125 63.302 63.200 -0.038 0.000 0.853 70 S HN -0.385 7.770 8.310 -0.097 0.096 0.458 71 L N 0.875 122.049 121.223 -0.081 0.000 2.129 71 L HA -0.236 4.085 4.340 -0.031 0.000 0.212 71 L C 0.784 177.679 176.870 0.042 0.000 1.087 71 L CA 1.972 56.780 54.840 -0.053 0.000 0.757 71 L CB 0.476 42.412 42.059 -0.204 0.000 0.896 71 L HN -0.669 7.373 8.230 -0.163 0.090 0.434 72 I N -0.250 120.346 120.570 0.044 0.000 2.752 72 I HA -0.095 4.051 4.170 -0.041 0.000 0.286 72 I C -0.947 175.193 176.117 0.039 0.000 1.180 72 I CA -1.053 60.236 61.300 -0.019 0.000 1.404 72 I CB -0.450 37.450 38.000 -0.166 0.000 1.389 72 I HN -0.670 7.439 8.210 0.032 0.121 0.549 73 P HA 0.083 4.545 4.420 0.070 0.000 0.249 73 P C -1.547 175.798 177.300 0.074 0.000 1.686 73 P CA -1.143 62.016 63.100 0.098 0.000 0.873 73 P CB -2.196 29.583 31.700 0.132 0.000 1.828 74 K N -1.946 118.482 120.400 0.046 0.000 5.073 74 K HA -0.434 3.896 4.320 0.017 0.000 0.322 74 K C 0.002 176.626 176.600 0.040 0.000 0.716 74 K CA 1.198 57.503 56.287 0.030 0.000 0.891 74 K CB -1.917 30.593 32.500 0.017 0.000 2.014 74 K HN 0.085 8.248 8.250 0.030 0.105 0.363 75 G N -0.908 107.924 108.800 0.052 0.000 2.370 75 G HA2 -0.298 3.677 3.960 0.025 0.000 0.174 75 G HA3 -0.298 3.679 3.960 0.030 0.000 0.174 75 G C -1.299 173.637 174.900 0.059 0.000 1.002 75 G CA -0.487 44.638 45.100 0.041 0.000 0.730 75 G HN 0.028 8.353 8.290 0.059 0.000 0.497 76 Y N 2.247 122.513 120.300 -0.056 0.000 3.073 76 Y HA -0.238 4.290 4.550 -0.037 0.000 0.344 76 Y C -1.377 174.486 175.900 -0.062 0.000 1.277 76 Y CA -0.028 58.031 58.100 -0.069 0.000 1.534 76 Y CB 0.493 38.862 38.460 -0.152 0.000 1.273 76 Y HN -0.403 7.997 8.280 0.200 0.000 0.633 77 P HA 0.012 4.339 4.420 -0.154 0.000 0.302 77 P C -0.684 176.530 177.300 -0.142 0.000 1.301 77 P CA -0.432 62.495 63.100 -0.289 0.000 0.745 77 P CB 1.243 32.740 31.700 -0.339 0.000 1.331 78 G N -2.840 105.914 108.800 -0.077 0.000 2.914 78 G HA2 -0.314 3.693 3.960 0.001 0.000 0.254 78 G HA3 -0.314 3.731 3.960 0.041 -0.060 0.254 78 G C 0.029 174.954 174.900 0.041 0.000 1.449 78 G CA 0.273 45.377 45.100 0.007 0.000 0.925 78 G HN 0.069 8.306 8.290 -0.089 0.000 0.555 79 R N -0.355 120.172 120.500 0.045 0.000 2.426 79 R HA 0.091 4.451 4.340 0.033 0.000 0.263 79 R C 0.497 176.834 176.300 0.063 0.000 0.961 79 R CA -0.437 55.687 56.100 0.039 0.000 1.086 79 R CB -0.201 30.110 30.300 0.019 0.000 1.186 79 R HN -0.189 8.265 8.270 0.042 -0.159 0.537 80 V N 1.290 121.262 119.914 0.097 0.000 2.287 80 V HA -0.475 3.740 4.120 0.159 0.000 0.248 80 V C 0.933 177.095 176.094 0.113 0.000 1.053 80 V CA 4.202 66.585 62.300 0.139 0.000 1.027 80 V CB 0.082 31.983 31.823 0.130 0.000 0.646 80 V HN -0.255 7.926 8.190 0.122 0.083 0.447 81 V N -1.739 118.168 119.914 -0.012 0.000 2.407 81 V HA -0.438 3.595 4.120 -0.145 0.000 0.248 81 V C 1.947 178.037 176.094 -0.006 0.000 1.055 81 V CA 3.728 65.987 62.300 -0.068 0.000 1.049 81 V CB -1.013 30.767 31.823 -0.070 0.000 0.662 81 V HN -0.042 8.163 8.190 0.025 0.000 0.455 82 E N -1.603 118.608 120.200 0.019 0.000 2.209 82 E HA -0.289 4.061 4.350 0.001 0.000 0.196 82 E C 1.853 178.468 176.600 0.026 0.000 0.993 82 E CA 2.987 59.396 56.400 0.015 0.000 0.819 82 E CB -0.629 29.079 29.700 0.014 0.000 0.745 82 E HN 0.435 8.728 8.360 0.029 0.084 0.477 83 I N -2.786 117.830 120.570 0.077 0.000 2.585 83 I HA -0.221 3.982 4.170 0.056 0.000 0.254 83 I C 2.195 178.351 176.117 0.064 0.000 1.129 83 I CA 2.779 64.148 61.300 0.115 0.000 1.455 83 I CB 0.483 38.616 38.000 0.222 0.000 1.111 83 I HN -0.618 7.501 8.210 0.110 0.157 0.433 84 I N 1.117 121.701 120.570 0.023 0.000 2.315 84 I HA -0.535 3.442 4.170 -0.323 0.000 0.248 84 I C 2.067 178.114 176.117 -0.117 0.000 1.117 84 I CA 3.933 65.134 61.300 -0.165 0.000 1.404 84 I CB -0.499 37.394 38.000 -0.179 0.000 1.071 84 I HN -0.093 8.081 8.210 0.086 0.088 0.419 85 N N 0.707 119.368 118.700 -0.064 0.000 2.258 85 N HA -0.286 4.421 4.740 -0.055 0.000 0.187 85 N C 1.885 177.360 175.510 -0.057 0.000 1.012 85 N CA 3.564 56.582 53.050 -0.053 0.000 0.870 85 N CB -0.510 37.958 38.487 -0.032 0.000 0.977 85 N HN 0.806 9.034 8.380 -0.041 0.127 0.434 86 I N -1.583 118.952 120.570 -0.058 0.000 2.676 86 I HA -0.312 3.831 4.170 -0.045 0.000 0.259 86 I C 0.614 176.679 176.117 -0.087 0.000 1.194 86 I CA 2.763 64.028 61.300 -0.057 0.000 1.473 86 I CB -0.001 37.975 38.000 -0.040 0.000 1.096 86 I HN -0.730 7.311 8.210 -0.048 0.140 0.443 87 L N -2.554 118.588 121.223 -0.135 0.000 2.168 87 L HA -0.112 4.133 4.340 -0.158 0.000 0.203 87 L C 2.212 179.003 176.870 -0.132 0.000 1.078 87 L CA 2.449 57.179 54.840 -0.183 0.000 0.780 87 L CB 0.023 41.868 42.059 -0.357 0.000 0.939 87 L HN -0.098 7.847 8.230 -0.146 0.197 0.451 88 V N 1.650 121.500 119.914 -0.107 0.000 2.295 88 V HA -0.404 3.678 4.120 -0.064 0.000 0.246 88 V C 2.085 178.148 176.094 -0.052 0.000 1.049 88 V CA 3.616 65.876 62.300 -0.067 0.000 1.024 88 V CB -0.193 31.600 31.823 -0.050 0.000 0.648 88 V HN 0.234 8.357 8.190 -0.112 0.000 0.447 89 K N -0.432 119.938 120.400 -0.050 0.000 2.286 89 K HA -0.299 4.002 4.320 -0.031 0.000 0.203 89 K C 0.702 177.279 176.600 -0.039 0.000 1.045 89 K CA 2.793 59.057 56.287 -0.038 0.000 0.935 89 K CB -0.192 32.288 32.500 -0.034 0.000 0.737 89 K HN 0.091 8.196 8.250 -0.055 0.112 0.460 90 N N -3.039 115.631 118.700 -0.050 0.000 2.313 90 N HA -0.084 4.633 4.740 -0.038 0.000 0.207 90 N C 0.020 175.504 175.510 -0.043 0.000 1.141 90 N CA 0.517 53.538 53.050 -0.047 0.000 0.830 90 N CB 0.331 38.782 38.487 -0.059 0.000 1.008 90 N HN -0.638 7.523 8.380 -0.063 0.180 0.481 91 Q N 0.805 120.582 119.800 -0.039 0.000 2.141 91 Q HA -0.138 4.183 4.340 -0.033 0.000 0.194 91 Q C 1.163 177.149 176.000 -0.022 0.000 0.975 91 Q CA 2.088 57.872 55.803 -0.031 0.000 0.834 91 Q CB 0.875 29.596 28.738 -0.028 0.000 0.916 91 Q HN 0.145 8.199 8.270 -0.038 0.193 0.484 92 V N -4.903 114.999 119.914 -0.020 0.000 3.292 92 V HA -0.416 3.696 4.120 -0.014 0.000 0.184 92 V C -1.226 174.860 176.094 -0.012 0.000 0.459 92 V CA 1.000 63.291 62.300 -0.015 0.000 1.088 92 V CB -1.311 30.502 31.823 -0.016 0.000 1.239 92 V HN 0.082 8.259 8.190 -0.022 0.000 1.148 93 S N 0.215 115.908 115.700 -0.012 0.000 2.516 93 S HA 0.321 4.786 4.470 -0.008 0.000 0.268 93 S C -1.411 173.185 174.600 -0.007 0.000 1.251 93 S CA -2.980 55.215 58.200 -0.009 0.000 1.153 93 S CB 0.794 63.989 63.200 -0.008 0.000 1.009 93 S HN -0.449 7.816 8.310 -0.014 0.036 0.479 94 P HA 0.209 4.626 4.420 -0.004 0.000 0.281 94 P C -0.699 176.600 177.300 -0.002 0.000 1.286 94 P CA -0.642 62.456 63.100 -0.004 0.000 0.772 94 P CB 0.483 32.181 31.700 -0.004 0.000 0.862 95 S N 3.327 119.026 115.700 -0.001 0.000 2.693 95 S HA -0.001 4.469 4.470 0.001 0.000 0.276 95 S C 0.172 174.772 174.600 0.001 0.000 1.192 95 S CA -0.906 57.294 58.200 0.001 0.000 0.994 95 S CB 0.832 64.033 63.200 0.002 0.000 1.012 95 S HN -0.129 8.180 8.310 -0.002 0.000 0.550 96 A N 2.257 125.078 122.820 0.002 0.000 2.500 96 A HA -0.043 4.278 4.320 0.002 0.000 0.281 96 A C -1.482 176.104 177.584 0.002 0.000 1.092 96 A CA -0.431 51.607 52.037 0.002 0.000 0.909 96 A CB -0.982 18.020 19.000 0.003 0.000 0.958 96 A HN 0.354 8.505 8.150 0.003 0.000 0.535 97 P HA -0.054 4.367 4.420 0.001 0.000 0.232 97 P C -1.469 175.832 177.300 0.002 0.000 1.738 97 P CA -0.338 62.763 63.100 0.001 0.000 0.948 97 P CB -1.752 29.948 31.700 0.000 0.000 1.943 98 A N -0.669 122.152 122.820 0.003 0.000 2.498 98 A HA 0.047 4.369 4.320 0.003 0.000 0.305 98 A C -2.178 175.408 177.584 0.004 0.000 1.031 98 A CA 0.123 52.162 52.037 0.003 0.000 0.998 98 A CB 1.210 20.212 19.000 0.003 0.000 1.429 98 A HN -0.106 7.965 8.150 0.003 0.080 0.387 99 A N 2.843 125.665 122.820 0.004 0.000 3.518 99 A HA 0.043 4.366 4.320 0.005 0.000 0.197 99 A C -2.073 175.515 177.584 0.006 0.000 1.324 99 A CA 1.113 53.153 52.037 0.005 0.000 1.222 99 A CB -0.717 18.287 19.000 0.005 0.000 0.894 99 A HN 0.176 8.328 8.150 0.004 0.000 0.411 100 P HA 0.158 4.582 4.420 0.007 0.000 0.232 100 P C -1.671 175.632 177.300 0.006 0.000 1.738 100 P CA 0.308 63.412 63.100 0.006 0.000 0.948 100 P CB -1.726 29.978 31.700 0.006 0.000 1.943 101 V N -0.912 119.005 119.914 0.006 0.000 3.007 101 V HA 0.385 4.508 4.120 0.005 0.000 0.311 101 V C -1.437 174.660 176.094 0.005 0.000 1.120 101 V CA -4.074 58.230 62.300 0.005 0.000 0.980 101 V CB 1.584 33.410 31.823 0.004 0.000 1.033 101 V HN -0.367 7.743 8.190 0.006 0.083 0.429 102 P HA 0.102 4.525 4.420 0.005 0.000 0.224 102 P C -0.733 176.570 177.300 0.004 0.000 1.157 102 P CA 1.256 64.359 63.100 0.005 0.000 0.799 102 P CB 0.598 32.301 31.700 0.005 0.000 0.809 103 T N -6.931 107.626 114.554 0.004 0.000 3.994 103 T HA 0.012 4.364 4.350 0.004 0.000 0.343 103 T C -2.482 172.220 174.700 0.003 0.000 0.860 103 T CA 0.810 62.912 62.100 0.004 0.000 1.249 103 T CB -1.021 67.849 68.868 0.004 0.000 0.957 103 T HN -0.521 7.705 8.240 0.004 0.016 0.533 104 P HA 0.227 4.649 4.420 0.003 0.000 0.279 104 P C -1.159 176.143 177.300 0.003 0.000 1.239 104 P CA 0.344 63.446 63.100 0.003 0.000 0.789 104 P CB 0.357 32.059 31.700 0.003 0.000 0.933 105 I N 1.555 122.127 120.570 0.003 0.000 5.154 105 I HA 0.033 4.204 4.170 0.002 0.000 0.321 105 I C -1.702 174.416 176.117 0.002 0.000 1.120 105 I CA 0.795 62.096 61.300 0.002 0.000 1.524 105 I CB 0.939 38.941 38.000 0.003 0.000 1.880 105 I HN 0.528 8.739 8.210 0.002 0.000 0.588 106 C N -0.525 118.777 119.300 0.002 0.000 3.275 106 C HA 0.297 4.759 4.460 0.002 0.000 0.345 106 C C -2.501 172.490 174.990 0.002 0.000 1.257 106 C CA -2.364 56.656 59.018 0.002 0.000 1.203 106 C CB 1.774 29.515 27.740 0.002 0.000 1.492 106 C HN -0.474 7.757 8.230 0.002 0.000 0.484 107 P HA 0.017 4.438 4.420 0.002 0.000 0.280 107 P C -0.439 176.862 177.300 0.002 0.000 1.244 107 P CA -0.097 63.005 63.100 0.002 0.000 0.784 107 P CB 0.494 32.195 31.700 0.002 0.000 0.913 108 T N 5.832 120.387 114.554 0.002 0.000 3.783 108 T HA 0.098 4.450 4.350 0.002 0.000 0.262 108 T C -0.277 174.424 174.700 0.002 0.000 1.381 108 T CA -1.049 61.053 62.100 0.002 0.000 1.155 108 T CB -1.327 67.542 68.868 0.002 0.000 1.256 108 T HN 0.273 8.515 8.240 0.002 0.000 0.807 109 T N 3.922 118.478 114.554 0.002 0.000 3.315 109 T HA 0.296 4.647 4.350 0.002 0.000 0.275 109 T C 0.049 174.750 174.700 0.002 0.000 1.598 109 T CA -1.444 60.658 62.100 0.002 0.000 1.368 109 T CB -0.688 68.181 68.868 0.002 0.000 1.079 109 T HN -0.351 7.840 8.240 0.002 0.051 0.703 110 T N 3.545 118.100 114.554 0.002 0.000 2.732 110 T HA 0.064 4.415 4.350 0.001 0.000 0.261 110 T C -0.840 173.861 174.700 0.002 0.000 1.040 110 T CA 1.470 63.571 62.100 0.001 0.000 1.145 110 T CB -0.486 68.383 68.868 0.001 0.000 0.866 110 T HN -0.087 8.109 8.240 0.002 0.045 0.427 111 P HA 0.267 4.688 4.420 0.002 0.000 0.274 111 P C -2.572 174.730 177.300 0.002 0.000 1.237 111 P CA -1.961 61.140 63.100 0.002 0.000 0.793 111 P CB -0.468 31.234 31.700 0.002 0.000 0.977 112 P HA 0.273 4.695 4.420 0.004 0.000 0.274 112 P C -2.056 175.247 177.300 0.004 0.000 1.246 112 P CA -1.237 61.865 63.100 0.004 0.000 0.795 112 P CB -0.980 30.723 31.700 0.004 0.000 1.006 113 P HA 0.282 4.705 4.420 0.005 0.000 0.274 113 P C -1.898 175.406 177.300 0.007 0.000 1.237 113 P CA -1.448 61.655 63.100 0.006 0.000 0.793 113 P CB -0.735 30.969 31.700 0.006 0.000 0.977 114 P HA 0.215 4.639 4.420 0.008 0.000 0.274 114 P C -1.623 175.683 177.300 0.009 0.000 1.237 114 P CA -1.414 61.691 63.100 0.007 0.000 0.793 114 P CB -0.779 30.924 31.700 0.006 0.000 0.977 115 P HA 0.214 4.643 4.420 0.015 0.000 0.275 115 P C -1.663 175.643 177.300 0.010 0.000 1.266 115 P CA -1.430 61.678 63.100 0.013 0.000 0.793 115 P CB -0.789 30.921 31.700 0.017 0.000 1.074 116 P HA 0.251 4.674 4.420 0.006 0.000 0.276 116 P C -1.477 175.827 177.300 0.006 0.000 1.261 116 P CA -1.566 61.538 63.100 0.007 0.000 0.800 116 P CB -1.076 30.628 31.700 0.006 0.000 1.066 117 P HA 0.124 4.546 4.420 0.003 0.000 0.225 117 P C -1.552 175.748 177.300 0.000 0.000 1.768 117 P CA 0.073 63.174 63.100 0.002 0.000 0.943 117 P CB -1.843 29.857 31.700 0.000 0.000 1.936 118 S N 0.787 116.488 115.700 0.002 0.000 2.565 118 S HA 0.153 4.623 4.470 -0.001 0.000 0.274 118 S C -2.109 172.493 174.600 0.004 0.000 1.144 118 S CA -1.424 56.776 58.200 0.000 0.000 0.849 118 S CB 1.942 65.139 63.200 -0.004 0.000 1.103 118 S HN -0.179 8.053 8.310 0.005 0.081 0.455 119 P HA 0.098 4.527 4.420 0.015 0.000 0.218 119 P C -0.927 176.376 177.300 0.005 0.000 1.152 119 P CA 0.990 64.096 63.100 0.009 0.000 0.826 119 P CB 0.480 32.185 31.700 0.008 0.000 0.790 120 E N -0.285 119.906 120.200 -0.014 0.000 2.316 120 E HA -0.154 4.155 4.350 -0.069 0.000 0.275 120 E C -1.015 175.563 176.600 -0.037 0.000 1.029 120 E CA 0.186 56.558 56.400 -0.047 0.000 0.871 120 E CB 0.040 29.707 29.700 -0.054 0.000 1.022 120 E HN -0.221 8.131 8.360 -0.013 0.000 0.418 121 A N 5.879 128.667 122.820 -0.054 0.000 1.546 121 A HA 0.124 4.437 4.320 -0.011 0.000 0.212 121 A C -1.010 176.574 177.584 0.001 0.000 1.754 121 A CA 0.632 52.664 52.037 -0.007 0.000 1.318 121 A CB 0.889 19.910 19.000 0.036 0.000 1.228 121 A HN 0.492 8.571 8.150 -0.118 0.000 0.426 122 H N 0.102 119.181 119.070 0.015 0.000 2.886 122 H HA -0.020 4.544 4.556 0.013 0.000 0.329 122 H C -0.071 175.270 175.328 0.022 0.000 1.044 122 H CA -0.792 55.266 56.048 0.016 0.000 1.456 122 H CB 0.272 30.042 29.762 0.013 0.000 1.464 122 H HN -0.160 8.185 8.280 0.107 0.000 0.573 123 V N 5.204 125.157 119.914 0.065 0.000 2.756 123 V HA -0.075 4.029 4.120 -0.027 0.000 0.274 123 V C -1.151 174.935 176.094 -0.013 0.000 0.959 123 V CA -1.308 61.004 62.300 0.021 0.000 1.172 123 V CB -0.349 31.516 31.823 0.069 0.000 0.878 123 V HN 0.212 8.476 8.190 0.124 0.000 0.459 124 P HA 0.350 4.686 4.420 -0.139 0.000 0.274 124 P C -2.312 175.033 177.300 0.074 0.000 1.237 124 P CA -1.986 61.052 63.100 -0.104 0.000 0.793 124 P CB -0.211 31.419 31.700 -0.117 0.000 0.977 125 P HA 0.335 4.854 4.420 0.165 0.000 0.274 125 P C -1.625 175.860 177.300 0.308 0.000 1.237 125 P CA -2.125 61.125 63.100 0.250 0.000 0.793 125 P CB -0.131 31.726 31.700 0.261 0.000 0.977 126 P HA -0.147 4.116 4.420 -0.262 0.000 0.211 126 P C -0.514 176.496 177.300 -0.484 0.000 1.188 126 P CA 0.599 63.611 63.100 -0.146 0.000 0.904 126 P CB 0.073 31.736 31.700 -0.063 0.000 0.765 127 Y N -4.232 116.074 120.300 0.010 0.000 3.328 127 Y HA -0.328 4.228 4.550 0.010 0.000 0.373 127 Y C -0.816 175.090 175.900 0.010 0.000 1.065 127 Y CA 0.767 58.873 58.100 0.010 0.000 1.265 127 Y CB -1.190 37.277 38.460 0.011 0.000 0.958 127 Y HN -0.419 7.941 8.280 0.134 0.000 0.567 128 V N -0.430 119.641 119.914 0.262 0.000 3.629 128 V HA 0.091 4.151 4.120 -0.099 0.000 0.194 128 V C -0.911 175.362 176.094 0.298 0.000 1.343 128 V CA 0.076 62.443 62.300 0.111 0.000 1.292 128 V CB 1.403 33.265 31.823 0.064 0.000 1.287 128 V HN -0.186 8.295 8.190 0.485 0.000 0.554 129 E N -3.481 116.886 120.200 0.278 0.000 8.964 129 E HA -0.208 4.213 4.350 0.119 0.000 0.468 129 E C -1.928 174.741 176.600 0.115 0.000 1.286 129 E CA 0.254 56.764 56.400 0.184 0.000 2.235 129 E CB -0.284 29.544 29.700 0.214 0.000 1.018 129 E HN -0.345 8.150 8.360 0.225 0.000 0.273 130 P HA 0.013 4.463 4.420 0.050 0.000 0.224 130 P C -0.154 177.178 177.300 0.053 0.000 1.157 130 P CA 1.665 64.796 63.100 0.052 0.000 0.799 130 P CB 0.246 31.966 31.700 0.035 0.000 0.809 131 T N -0.281 114.311 114.554 0.064 0.000 2.706 131 T HA -0.121 4.255 4.350 0.044 0.000 0.255 131 T C 0.375 175.118 174.700 0.072 0.000 1.048 131 T CA 1.939 64.075 62.100 0.060 0.000 1.153 131 T CB -0.066 68.835 68.868 0.056 0.000 0.865 131 T HN -0.025 8.240 8.240 0.071 0.018 0.414 132 T N 2.818 117.442 114.554 0.116 0.000 2.870 132 T HA 0.013 4.402 4.350 0.065 0.000 0.300 132 T C -0.442 174.290 174.700 0.053 0.000 0.989 132 T CA 1.480 63.638 62.100 0.097 0.000 1.139 132 T CB 0.808 69.780 68.868 0.173 0.000 0.920 132 T HN -0.029 8.310 8.240 0.166 0.000 0.537 133 T N 1.279 115.850 114.554 0.027 0.000 3.115 133 T HA 0.028 4.390 4.350 0.020 0.000 0.256 133 T C 0.818 175.528 174.700 0.017 0.000 0.970 133 T CA -0.360 61.755 62.100 0.024 0.000 1.010 133 T CB 1.106 69.995 68.868 0.036 0.000 1.151 133 T HN 0.113 8.367 8.240 0.024 0.000 0.479 134 Q N 0.933 120.748 119.800 0.025 0.000 2.117 134 Q HA -0.455 3.903 4.340 0.029 0.000 0.177 134 Q C 1.275 177.353 176.000 0.131 0.000 2.920 134 Q CA 2.120 57.949 55.803 0.044 0.000 0.193 134 Q CB -0.846 27.894 28.738 0.003 0.000 0.212 134 Q HN 0.164 8.446 8.270 0.021 0.000 0.373 135 C N -2.257 117.099 119.300 0.093 0.000 5.885 135 C HA -0.429 4.055 4.460 0.039 0.000 0.328 135 C C 0.138 175.189 174.990 0.102 0.000 2.433 135 C CA 2.491 61.566 59.018 0.095 0.000 2.197 135 C CB -0.824 26.998 27.740 0.136 0.000 3.236 135 C HN 0.192 8.408 8.230 0.046 0.041 0.260 136 F N 0.000 119.937 119.950 -0.022 0.000 2.286 136 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 136 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 136 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 136 F HN 0.000 8.593 8.300 0.584 0.057 0.574