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 2d9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSQQ RVKRWGFGMD EALKDPVGRE QFLKFLESEF SSENLRFWLA DATA SEQUENCE VEDLKKRPIK EVPSRVQEIW QEFLAPGAPS AINLDSKSYD KTTHNVKEPG DATA SEQUENCE RYTFEDAQEH IYKLMKSDSY PRFIRSSAYQ ELLSGPSSG 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 3.978 3.960 0.029 0.000 0.244 1 G C 0.000 174.918 174.900 0.029 0.000 0.946 1 G CA 0.000 45.117 45.100 0.029 0.000 0.502 2 S N 0.608 116.323 115.700 0.025 0.000 2.356 2 S HA -0.074 4.411 4.470 0.025 0.000 0.223 2 S C 0.562 175.178 174.600 0.026 0.000 1.032 2 S CA 1.038 59.253 58.200 0.024 0.000 1.005 2 S CB 0.398 63.610 63.200 0.020 0.000 0.867 2 S HN 0.047 8.370 8.310 0.022 0.000 0.449 3 S N 1.823 117.538 115.700 0.025 0.000 2.617 3 S HA 0.090 4.575 4.470 0.024 0.000 0.269 3 S C -0.328 174.290 174.600 0.030 0.000 1.292 3 S CA -0.081 58.134 58.200 0.025 0.000 1.010 3 S CB 0.673 63.885 63.200 0.021 0.000 0.944 3 S HN -0.464 7.860 8.310 0.023 0.000 0.536 4 G N 1.256 110.074 108.800 0.030 0.000 3.107 4 G HA2 0.245 4.227 3.960 0.037 0.000 0.233 4 G HA3 0.245 4.229 3.960 0.040 0.000 0.233 4 G C -1.404 173.513 174.900 0.029 0.000 1.168 4 G CA -0.196 44.924 45.100 0.034 0.000 0.801 4 G HN -0.182 8.124 8.290 0.027 0.000 0.605 5 S N -1.142 114.576 115.700 0.030 0.000 2.625 5 S HA 0.091 4.573 4.470 0.020 0.000 0.271 5 S C -1.551 173.061 174.600 0.020 0.000 1.161 5 S CA -0.642 57.571 58.200 0.023 0.000 0.820 5 S CB 1.787 64.999 63.200 0.021 0.000 1.137 5 S HN -0.106 8.226 8.310 0.036 0.000 0.470 6 S N 1.720 117.428 115.700 0.014 0.000 2.548 6 S HA 0.049 4.525 4.470 0.011 0.000 0.277 6 S C 0.730 175.332 174.600 0.003 0.000 1.315 6 S CA 0.652 58.857 58.200 0.008 0.000 1.050 6 S CB 0.240 63.443 63.200 0.005 0.000 0.918 6 S HN 0.042 8.359 8.310 0.012 0.000 0.497 7 G N 6.570 115.368 108.800 -0.003 0.000 2.328 7 G HA2 -0.003 3.941 3.960 -0.026 0.000 0.244 7 G HA3 -0.003 3.947 3.960 -0.016 0.000 0.244 7 G C -0.315 174.569 174.900 -0.026 0.000 1.317 7 G CA -0.427 44.663 45.100 -0.018 0.000 1.261 7 G HN 0.307 8.598 8.290 0.000 0.000 0.648 8 S N 1.673 117.353 115.700 -0.033 0.000 2.460 8 S HA -0.185 4.274 4.470 -0.018 0.000 0.226 8 S C 1.088 175.606 174.600 -0.137 0.000 1.057 8 S CA 1.537 59.712 58.200 -0.041 0.000 0.948 8 S CB 1.079 64.283 63.200 0.007 0.000 0.822 8 S HN 0.085 8.377 8.310 -0.030 0.000 0.512 9 Q N 2.849 122.572 119.800 -0.129 0.000 2.077 9 Q HA -0.450 3.755 4.340 -0.225 0.000 0.206 9 Q C 1.869 177.725 176.000 -0.239 0.000 0.989 9 Q CA 3.981 59.672 55.803 -0.186 0.000 0.853 9 Q CB -0.612 28.048 28.738 -0.130 0.000 0.907 9 Q HN 0.539 8.756 8.270 -0.087 0.000 0.418 10 Q N -2.822 116.876 119.800 -0.171 0.000 2.084 10 Q HA -0.269 3.979 4.340 -0.152 0.000 0.202 10 Q C 2.420 178.280 176.000 -0.234 0.000 0.978 10 Q CA 3.197 58.904 55.803 -0.159 0.000 0.844 10 Q CB -1.009 27.678 28.738 -0.085 0.000 0.898 10 Q HN 0.391 8.586 8.270 -0.125 0.000 0.426 11 R N -0.377 119.971 120.500 -0.254 0.000 2.073 11 R HA -0.341 3.877 4.340 -0.205 0.000 0.234 11 R C 2.605 178.385 176.300 -0.867 0.000 1.134 11 R CA 2.974 58.879 56.100 -0.326 0.000 0.952 11 R CB -0.351 29.866 30.300 -0.138 0.000 0.850 11 R HN -0.534 7.543 8.270 -0.191 0.078 0.433 12 V N 0.449 119.659 119.914 -1.174 0.000 2.231 12 V HA -0.620 0.673 4.120 -4.712 0.000 0.250 12 V C 1.637 177.009 176.094 -1.203 0.000 1.058 12 V CA 4.248 65.324 62.300 -2.040 0.000 1.022 12 V CB -0.433 30.746 31.823 -1.073 0.000 0.640 12 V HN 0.404 8.149 8.190 -0.741 0.000 0.445 13 K N -1.343 118.665 120.400 -0.654 0.000 2.097 13 K HA -0.350 3.824 4.320 -0.243 0.000 0.214 13 K C 2.899 179.165 176.600 -0.555 0.000 1.052 13 K CA 2.794 58.818 56.287 -0.439 0.000 0.932 13 K CB -0.538 31.753 32.500 -0.349 0.000 0.716 13 K HN -0.507 7.391 8.250 -0.585 0.000 0.455 14 R N -1.294 118.941 120.500 -0.443 0.000 2.134 14 R HA -0.351 4.150 4.340 0.268 0.000 0.248 14 R C 2.706 179.055 176.300 0.082 0.000 1.143 14 R CA 2.925 58.983 56.100 -0.069 0.000 0.957 14 R CB -0.712 29.593 30.300 0.007 0.000 0.867 14 R HN -0.461 7.439 8.270 -0.466 0.091 0.441 15 W N -3.343 118.023 121.300 0.110 0.000 2.392 15 W HA 0.021 4.748 4.660 0.112 0.000 0.279 15 W C 2.009 178.645 176.519 0.194 0.000 1.225 15 W CA -0.318 57.128 57.345 0.170 0.000 1.233 15 W CB -1.452 28.169 29.460 0.267 0.000 1.122 15 W HN 0.486 8.170 8.180 -0.658 0.101 0.561 16 G N -2.689 106.244 108.800 0.223 0.000 2.776 16 G HA2 -0.204 3.633 3.960 -0.204 0.000 0.209 16 G HA3 -0.204 3.618 3.960 -0.232 -0.001 0.209 16 G C -0.045 174.836 174.900 -0.031 0.000 1.145 16 G CA 0.748 45.791 45.100 -0.095 0.000 0.791 16 G HN 0.114 8.316 8.290 0.123 0.161 0.530 17 F N -0.935 119.151 119.950 0.227 0.000 2.383 17 F HA 0.078 4.682 4.527 0.129 0.000 0.287 17 F C 0.669 176.472 175.800 0.005 0.000 1.069 17 F CA 0.291 58.367 58.000 0.126 0.000 1.402 17 F CB 1.660 40.690 39.000 0.050 0.000 1.116 17 F HN -0.581 7.599 8.300 0.161 0.217 0.549 18 G N -5.150 103.632 108.800 -0.028 0.000 2.498 18 G HA2 0.052 2.700 3.960 -2.187 0.000 0.301 18 G HA3 0.052 3.688 3.960 -0.540 0.000 0.301 18 G C -1.180 173.346 174.900 -0.623 0.000 1.577 18 G CA -0.005 44.607 45.100 -0.813 0.000 0.868 18 G HN -1.046 7.348 8.290 0.174 0.000 0.599 19 M N 2.532 121.564 119.600 -0.947 0.000 2.124 19 M HA -0.519 3.559 4.480 -0.669 0.000 0.253 19 M C 0.605 176.681 176.300 -0.372 0.000 1.077 19 M CA 4.565 59.466 55.300 -0.665 0.000 1.085 19 M CB 0.329 32.462 32.600 -0.779 0.000 1.320 19 M HN 0.684 8.070 8.290 -1.508 0.000 0.404 20 D N -2.296 117.925 120.400 -0.298 0.000 2.230 20 D HA -0.466 4.153 4.640 -0.034 0.000 0.189 20 D C 2.539 178.841 176.300 0.003 0.000 1.006 20 D CA 3.635 57.584 54.000 -0.085 0.000 0.853 20 D CB -0.990 39.790 40.800 -0.034 0.000 0.959 20 D HN 0.171 8.293 8.370 -0.400 0.007 0.449 21 E N -1.345 118.885 120.200 0.050 0.000 2.038 21 E HA -0.347 4.106 4.350 0.171 0.000 0.195 21 E C 2.119 178.849 176.600 0.217 0.000 1.000 21 E CA 2.561 59.072 56.400 0.184 0.000 0.803 21 E CB -0.545 29.329 29.700 0.290 0.000 0.750 21 E HN -0.451 7.918 8.360 0.015 0.000 0.448 22 A N -0.992 121.911 122.820 0.139 0.000 1.958 22 A HA -0.359 3.814 4.320 -0.245 0.000 0.221 22 A C 2.199 179.703 177.584 -0.133 0.000 1.178 22 A CA 2.896 54.877 52.037 -0.094 0.000 0.642 22 A CB -0.556 18.298 19.000 -0.243 0.000 0.816 22 A HN -0.717 7.491 8.150 0.097 0.000 0.453 23 L N -3.750 117.447 121.223 -0.044 0.000 2.027 23 L HA -0.366 3.994 4.340 0.034 0.000 0.206 23 L C 1.493 178.407 176.870 0.072 0.000 1.074 23 L CA 2.269 57.134 54.840 0.043 0.000 0.745 23 L CB -0.146 41.996 42.059 0.139 0.000 0.898 23 L HN -0.029 8.059 8.230 -0.058 0.108 0.433 24 K N -3.322 117.138 120.400 0.099 0.000 2.015 24 K HA -0.326 4.057 4.320 0.104 0.000 0.220 24 K C 0.870 177.533 176.600 0.106 0.000 1.055 24 K CA 2.374 58.729 56.287 0.113 0.000 0.951 24 K CB -0.090 32.492 32.500 0.136 0.000 0.725 24 K HN -0.626 7.621 8.250 0.101 0.064 0.449 25 D N -3.087 117.394 120.400 0.135 0.000 2.382 25 D HA 0.270 4.996 4.640 0.143 0.000 0.245 25 D C -0.351 175.958 176.300 0.015 0.000 1.120 25 D CA -0.524 53.558 54.000 0.136 0.000 0.890 25 D CB 0.728 41.733 40.800 0.341 0.000 1.201 25 D HN -0.770 7.705 8.370 0.175 0.000 0.433 26 P HA -0.149 4.269 4.420 -0.004 0.000 0.214 26 P C 0.892 178.152 177.300 -0.067 0.000 1.162 26 P CA 2.478 65.575 63.100 -0.005 0.000 0.874 26 P CB 0.548 32.264 31.700 0.026 0.000 0.784 27 V N -0.883 118.995 119.914 -0.060 0.000 2.407 27 V HA -0.327 3.749 4.120 -0.073 0.000 0.248 27 V C 2.384 178.229 176.094 -0.414 0.000 1.055 27 V CA 3.720 65.946 62.300 -0.123 0.000 1.049 27 V CB -0.970 30.865 31.823 0.020 0.000 0.662 27 V HN 0.123 8.323 8.190 0.017 0.000 0.455 28 G N -2.377 105.950 108.800 -0.789 0.000 2.432 28 G HA2 -0.357 2.473 3.960 -1.883 0.000 0.219 28 G HA3 -0.357 2.431 3.960 -1.953 0.000 0.219 28 G C 1.455 176.006 174.900 -0.581 0.000 1.135 28 G CA 1.777 46.037 45.100 -1.399 0.000 0.767 28 G HN 0.343 8.312 8.290 -0.520 0.009 0.550 29 R N 0.744 121.062 120.500 -0.305 0.000 2.066 29 R HA -0.343 3.964 4.340 -0.055 0.000 0.232 29 R C 2.272 178.529 176.300 -0.071 0.000 1.131 29 R CA 3.699 59.737 56.100 -0.104 0.000 0.955 29 R CB -0.016 30.265 30.300 -0.032 0.000 0.851 29 R HN -0.690 7.282 8.270 -0.284 0.127 0.432 30 E N -0.690 119.453 120.200 -0.094 0.000 2.072 30 E HA -0.311 4.009 4.350 -0.049 0.000 0.190 30 E C 2.254 178.814 176.600 -0.067 0.000 0.982 30 E CA 2.807 59.168 56.400 -0.064 0.000 0.803 30 E CB -0.526 29.149 29.700 -0.042 0.000 0.755 30 E HN -0.642 7.648 8.360 -0.115 0.000 0.453 31 Q N -0.670 119.080 119.800 -0.082 0.000 2.014 31 Q HA -0.338 4.056 4.340 0.090 0.000 0.207 31 Q C 2.429 178.454 176.000 0.040 0.000 0.993 31 Q CA 2.738 58.563 55.803 0.037 0.000 0.850 31 Q CB -0.463 28.295 28.738 0.033 0.000 0.916 31 Q HN 0.222 8.401 8.270 -0.152 0.000 0.417 32 F N -0.212 119.487 119.950 -0.419 0.000 2.154 32 F HA -0.340 2.723 4.527 -2.440 0.000 0.301 32 F C 1.635 177.173 175.800 -0.436 0.000 1.087 32 F CA 2.415 59.791 58.000 -1.041 0.000 1.274 32 F CB -0.085 38.369 39.000 -0.909 0.000 1.009 32 F HN -0.533 7.674 8.300 -0.156 0.000 0.485 33 L N -0.518 120.417 121.223 -0.480 0.000 1.994 33 L HA -0.452 3.475 4.340 -0.688 0.000 0.208 33 L C 1.315 178.034 176.870 -0.251 0.000 1.071 33 L CA 3.408 57.990 54.840 -0.429 0.000 0.745 33 L CB -0.094 41.856 42.059 -0.182 0.000 0.892 33 L HN -0.673 7.328 8.230 -0.224 0.095 0.431 34 K N -1.437 118.901 120.400 -0.103 0.000 2.049 34 K HA -0.512 3.943 4.320 -0.058 -0.170 0.219 34 K C 2.374 178.975 176.600 0.002 0.000 1.056 34 K CA 3.207 59.481 56.287 -0.023 0.000 0.946 34 K CB -0.620 31.917 32.500 0.061 0.000 0.723 34 K HN 0.039 8.237 8.250 -0.086 0.000 0.453 35 F N -0.668 119.263 119.950 -0.032 0.000 2.115 35 F HA -0.399 4.165 4.527 0.061 0.000 0.300 35 F C 1.284 177.029 175.800 -0.092 0.000 1.092 35 F CA 3.217 61.235 58.000 0.030 0.000 1.245 35 F CB -0.138 39.027 39.000 0.275 0.000 0.995 35 F HN -0.904 7.573 8.300 0.295 0.000 0.481 36 L N -1.801 119.390 121.223 -0.053 0.000 1.955 36 L HA -0.491 3.972 4.340 -0.064 -0.160 0.213 36 L C 2.717 179.450 176.870 -0.228 0.000 1.072 36 L CA 2.851 57.595 54.840 -0.160 0.000 0.755 36 L CB -0.844 41.055 42.059 -0.265 0.000 0.888 36 L HN -0.230 7.832 8.230 -0.102 0.107 0.432 37 E N -1.045 119.021 120.200 -0.224 0.000 2.136 37 E HA -0.436 3.751 4.350 -0.271 0.000 0.208 37 E C 3.142 179.473 176.600 -0.449 0.000 1.035 37 E CA 2.713 58.939 56.400 -0.291 0.000 0.838 37 E CB -0.424 29.135 29.700 -0.236 0.000 0.748 37 E HN -0.362 7.880 8.360 -0.197 0.000 0.459 38 S N -0.349 115.128 115.700 -0.372 0.000 2.365 38 S HA -0.242 4.012 4.470 -0.360 0.000 0.225 38 S C 1.210 175.666 174.600 -0.239 0.000 1.039 38 S CA 2.984 60.973 58.200 -0.352 0.000 1.033 38 S CB 0.048 63.054 63.200 -0.322 0.000 0.887 38 S HN -0.562 7.558 8.310 -0.309 0.005 0.447 39 E N -1.428 118.619 120.200 -0.255 0.000 2.445 39 E HA -0.061 4.354 4.350 0.107 0.000 0.189 39 E C -0.530 176.216 176.600 0.243 0.000 1.069 39 E CA -0.454 55.938 56.400 -0.014 0.000 0.871 39 E CB -0.556 29.039 29.700 -0.175 0.000 0.991 39 E HN -0.473 7.548 8.360 -0.426 0.084 0.481 40 F N -5.699 114.186 119.950 -0.109 0.000 3.090 40 F HA -0.289 4.270 4.527 -0.055 -0.064 0.282 40 F C -0.837 174.945 175.800 -0.030 0.000 0.923 40 F CA 1.207 59.171 58.000 -0.060 0.000 0.977 40 F CB -2.494 36.477 39.000 -0.049 0.000 0.954 40 F HN -0.004 7.892 8.300 -0.266 0.244 0.695 41 S N -3.417 112.326 115.700 0.072 0.000 2.524 41 S HA 0.168 4.853 4.470 0.109 -0.149 0.222 41 S C 1.446 176.076 174.600 0.050 0.000 1.040 41 S CA 0.780 59.026 58.200 0.076 0.000 0.915 41 S CB 1.752 64.999 63.200 0.079 0.000 0.831 41 S HN -0.500 7.683 8.310 -0.014 0.118 0.492 42 S N 2.827 118.517 115.700 -0.016 0.000 2.399 42 S HA -0.494 3.924 4.470 -0.088 0.000 0.235 42 S C 1.608 176.266 174.600 0.097 0.000 1.063 42 S CA 3.550 61.737 58.200 -0.023 0.000 1.070 42 S CB -1.369 61.795 63.200 -0.059 0.000 0.904 42 S HN 0.506 8.675 8.310 -0.061 0.104 0.456 43 E N 0.642 120.941 120.200 0.165 0.000 2.172 43 E HA -0.451 4.212 4.350 0.522 0.000 0.213 43 E C 2.254 179.029 176.600 0.291 0.000 1.051 43 E CA 2.905 59.512 56.400 0.345 0.000 0.860 43 E CB -0.926 28.948 29.700 0.290 0.000 0.755 43 E HN 0.419 8.835 8.360 0.114 0.012 0.462 44 N N -0.014 118.798 118.700 0.187 0.000 2.025 44 N HA -0.319 4.547 4.740 0.211 0.000 0.194 44 N C 2.333 177.934 175.510 0.152 0.000 1.044 44 N CA 2.709 55.863 53.050 0.173 0.000 0.851 44 N CB -0.700 37.871 38.487 0.140 0.000 1.036 44 N HN 0.325 8.696 8.380 0.159 0.104 0.422 45 L N 1.446 122.735 121.223 0.109 0.000 1.976 45 L HA -0.180 4.247 4.340 0.144 0.000 0.209 45 L C 1.808 178.746 176.870 0.114 0.000 1.071 45 L CA 2.665 57.578 54.840 0.120 0.000 0.746 45 L CB -0.335 41.769 42.059 0.076 0.000 0.890 45 L HN -0.247 7.970 8.230 0.085 0.065 0.432 46 R N -1.712 118.850 120.500 0.104 0.000 2.159 46 R HA -0.528 3.891 4.340 0.131 0.000 0.252 46 R C 2.429 178.656 176.300 -0.121 0.000 1.144 46 R CA 3.530 59.710 56.100 0.133 0.000 0.961 46 R CB -0.433 30.115 30.300 0.412 0.000 0.877 46 R HN -0.100 8.240 8.270 0.116 0.000 0.444 47 F N -0.723 118.720 119.950 -0.844 0.000 2.102 47 F HA -0.302 3.210 4.527 -1.692 0.000 0.298 47 F C 1.008 176.588 175.800 -0.367 0.000 1.105 47 F CA 3.163 60.409 58.000 -1.256 0.000 1.239 47 F CB -0.501 37.672 39.000 -1.378 0.000 0.991 47 F HN -0.496 7.549 8.300 -0.421 0.003 0.474 48 W N -0.769 120.141 121.300 -0.650 0.000 2.298 48 W HA -0.548 3.612 4.660 -0.834 0.000 0.328 48 W C 1.527 177.825 176.519 -0.369 0.000 1.259 48 W CA 4.884 61.900 57.345 -0.549 0.000 1.251 48 W CB -0.289 29.052 29.460 -0.199 0.000 1.161 48 W HN -0.293 7.805 8.180 -0.019 0.070 0.466 49 L N -3.010 118.198 121.223 -0.026 0.000 1.997 49 L HA -0.655 3.558 4.340 -0.211 0.000 0.216 49 L C 2.125 178.868 176.870 -0.211 0.000 1.074 49 L CA 3.061 57.834 54.840 -0.112 0.000 0.763 49 L CB -0.688 41.401 42.059 0.049 0.000 0.890 49 L HN -0.351 8.000 8.230 0.202 0.000 0.434 50 A N -2.366 120.354 122.820 -0.166 0.000 1.971 50 A HA -0.410 3.884 4.320 -0.042 0.000 0.222 50 A C 2.117 179.592 177.584 -0.182 0.000 1.182 50 A CA 3.189 55.159 52.037 -0.111 0.000 0.649 50 A CB -1.094 17.898 19.000 -0.013 0.000 0.818 50 A HN -0.296 7.770 8.150 -0.139 0.000 0.458 51 V N -1.195 118.505 119.914 -0.356 0.000 2.244 51 V HA -0.646 3.381 4.120 -0.156 0.000 0.244 51 V C 1.733 177.659 176.094 -0.280 0.000 1.042 51 V CA 4.372 66.484 62.300 -0.314 0.000 1.006 51 V CB -0.324 31.215 31.823 -0.474 0.000 0.641 51 V HN -0.472 7.294 8.190 -0.510 0.118 0.446 52 E N -1.892 118.047 120.200 -0.435 0.000 2.114 52 E HA -0.427 3.727 4.350 -0.328 0.000 0.199 52 E C 2.366 178.847 176.600 -0.199 0.000 1.008 52 E CA 3.298 59.480 56.400 -0.362 0.000 0.810 52 E CB -0.572 28.835 29.700 -0.489 0.000 0.739 52 E HN -0.776 7.212 8.360 -0.621 0.000 0.456 53 D N -1.302 119.000 120.400 -0.163 0.000 2.137 53 D HA -0.132 4.459 4.640 -0.082 0.000 0.202 53 D C 2.103 178.361 176.300 -0.071 0.000 0.970 53 D CA 2.178 56.122 54.000 -0.093 0.000 0.837 53 D CB 0.933 41.695 40.800 -0.063 0.000 0.981 53 D HN -0.420 7.823 8.370 -0.194 0.011 0.475 54 L N 1.008 122.190 121.223 -0.068 0.000 2.026 54 L HA -0.457 3.879 4.340 -0.006 0.000 0.231 54 L C 1.841 178.681 176.870 -0.051 0.000 1.095 54 L CA 3.101 57.923 54.840 -0.030 0.000 0.810 54 L CB -0.332 41.732 42.059 0.008 0.000 0.909 54 L HN 0.188 8.175 8.230 -0.093 0.188 0.444 55 K N -3.519 116.827 120.400 -0.090 0.000 2.059 55 K HA -0.469 3.757 4.320 -0.158 0.000 0.212 55 K C 2.175 178.721 176.600 -0.090 0.000 1.050 55 K CA 2.902 59.110 56.287 -0.132 0.000 0.927 55 K CB -0.980 31.412 32.500 -0.180 0.000 0.714 55 K HN -0.580 7.612 8.250 -0.097 0.000 0.447 56 K N -2.005 118.354 120.400 -0.068 0.000 2.074 56 K HA -0.319 3.975 4.320 -0.044 0.000 0.209 56 K C 1.270 177.848 176.600 -0.037 0.000 1.048 56 K CA 1.477 57.736 56.287 -0.047 0.000 0.926 56 K CB -0.463 32.013 32.500 -0.040 0.000 0.713 56 K HN -0.269 7.850 8.250 -0.074 0.087 0.444 57 R N -0.902 119.578 120.500 -0.033 0.000 2.758 57 R HA -0.105 4.226 4.340 -0.015 0.000 0.263 57 R C -1.871 174.415 176.300 -0.024 0.000 1.010 57 R CA -1.397 54.691 56.100 -0.020 0.000 1.114 57 R CB -1.328 28.967 30.300 -0.010 0.000 0.985 57 R HN -0.584 7.564 8.270 -0.036 0.100 0.439 58 P HA 0.129 4.537 4.420 -0.021 0.000 0.273 58 P C -0.093 177.196 177.300 -0.018 0.000 1.250 58 P CA -0.808 62.282 63.100 -0.017 0.000 0.793 58 P CB 0.952 32.646 31.700 -0.010 0.000 1.011 59 I N 0.055 120.613 120.570 -0.020 0.000 2.335 59 I HA -0.342 3.812 4.170 -0.027 0.000 0.251 59 I C 0.130 176.240 176.117 -0.012 0.000 1.129 59 I CA 2.343 63.631 61.300 -0.020 0.000 1.402 59 I CB 0.172 38.160 38.000 -0.020 0.000 1.069 59 I HN 0.098 8.296 8.210 -0.019 0.000 0.424 60 K N -4.655 115.740 120.400 -0.007 0.000 2.155 60 K HA -0.220 4.099 4.320 -0.002 0.000 0.203 60 K C 0.929 177.531 176.600 0.003 0.000 1.052 60 K CA 2.255 58.541 56.287 -0.002 0.000 0.948 60 K CB -0.732 31.767 32.500 -0.001 0.000 0.728 60 K HN -0.208 8.012 8.250 -0.008 0.025 0.448 61 E N -1.962 118.240 120.200 0.003 0.000 2.501 61 E HA 0.081 4.440 4.350 0.016 0.000 0.201 61 E C 1.293 177.902 176.600 0.014 0.000 1.016 61 E CA -0.281 56.126 56.400 0.011 0.000 0.920 61 E CB 0.598 30.304 29.700 0.010 0.000 1.023 61 E HN -0.502 7.727 8.360 -0.002 0.130 0.474 62 V N 1.867 121.784 119.914 0.005 0.000 2.273 62 V HA -0.110 4.013 4.120 0.004 0.000 0.242 62 V C -0.618 175.492 176.094 0.027 0.000 1.035 62 V CA 5.894 68.196 62.300 0.003 0.000 1.013 62 V CB -1.179 30.630 31.823 -0.023 0.000 0.652 62 V HN -0.244 7.745 8.190 -0.001 0.200 0.452 63 P HA -0.098 4.341 4.420 0.032 0.000 0.214 63 P C 1.529 178.861 177.300 0.053 0.000 1.162 63 P CA 3.278 66.395 63.100 0.029 0.000 0.874 63 P CB -0.625 31.079 31.700 0.007 0.000 0.784 64 S N -1.053 114.672 115.700 0.042 0.000 2.400 64 S HA -0.359 4.139 4.470 0.048 0.000 0.234 64 S C 2.398 177.042 174.600 0.074 0.000 1.049 64 S CA 3.781 62.010 58.200 0.050 0.000 1.039 64 S CB -0.627 62.594 63.200 0.036 0.000 0.856 64 S HN 0.293 8.620 8.310 0.029 0.000 0.465 65 R N 0.578 121.127 120.500 0.082 0.000 2.062 65 R HA -0.117 4.281 4.340 0.096 0.000 0.226 65 R C 1.712 178.113 176.300 0.169 0.000 1.125 65 R CA 1.919 58.082 56.100 0.105 0.000 0.966 65 R CB -0.389 29.962 30.300 0.085 0.000 0.861 65 R HN -0.784 7.507 8.270 0.067 0.019 0.433 66 V N 0.125 120.165 119.914 0.210 0.000 2.230 66 V HA -0.736 3.753 4.120 0.615 0.000 0.256 66 V C 1.634 177.977 176.094 0.414 0.000 1.064 66 V CA 4.601 67.135 62.300 0.390 0.000 1.050 66 V CB -0.288 31.681 31.823 0.243 0.000 0.666 66 V HN -0.349 7.863 8.190 0.154 0.071 0.457 67 Q N -2.723 117.235 119.800 0.264 0.000 2.061 67 Q HA -0.434 4.084 4.340 0.298 0.000 0.204 67 Q C 2.247 178.442 176.000 0.324 0.000 0.984 67 Q CA 2.962 58.930 55.803 0.274 0.000 0.846 67 Q CB -0.670 28.162 28.738 0.157 0.000 0.902 67 Q HN -0.543 7.837 8.270 0.182 0.000 0.421 68 E N 0.204 120.529 120.200 0.208 0.000 2.035 68 E HA -0.309 4.120 4.350 0.131 0.000 0.204 68 E C 3.116 179.810 176.600 0.158 0.000 1.025 68 E CA 2.664 59.155 56.400 0.152 0.000 0.835 68 E CB -0.447 29.317 29.700 0.107 0.000 0.764 68 E HN -0.820 7.589 8.360 0.174 0.055 0.457 69 I N -0.404 120.266 120.570 0.168 0.000 2.185 69 I HA -0.459 3.895 4.170 0.307 0.000 0.246 69 I C 1.544 177.760 176.117 0.164 0.000 1.088 69 I CA 3.684 65.096 61.300 0.187 0.000 1.347 69 I CB -0.380 37.644 38.000 0.039 0.000 1.041 69 I HN 0.358 8.560 8.210 0.163 0.105 0.415 70 W N -2.597 118.656 121.300 -0.079 0.000 2.519 70 W HA -0.271 4.299 4.660 -0.150 0.000 0.266 70 W C -0.278 176.252 176.519 0.018 0.000 1.253 70 W CA 2.527 59.849 57.345 -0.038 0.000 1.274 70 W CB -0.173 29.391 29.460 0.173 0.000 1.114 70 W HN -0.486 7.790 8.180 0.312 0.091 0.596 71 Q N -3.221 116.608 119.800 0.049 0.000 2.360 71 Q HA -0.030 4.144 4.340 -0.278 0.000 0.202 71 Q C -0.400 175.489 176.000 -0.186 0.000 0.915 71 Q CA 1.129 56.878 55.803 -0.089 0.000 0.943 71 Q CB 0.437 29.232 28.738 0.096 0.000 1.064 71 Q HN -0.375 7.836 8.270 0.217 0.188 0.511 72 E N -1.544 118.522 120.200 -0.223 0.000 2.132 72 E HA -0.090 4.007 4.350 -0.421 0.000 0.193 72 E C 0.934 177.092 176.600 -0.737 0.000 0.951 72 E CA 2.238 58.324 56.400 -0.524 0.000 0.843 72 E CB 1.125 30.399 29.700 -0.709 0.000 0.807 72 E HN -0.657 7.453 8.360 -0.096 0.192 0.467 73 F N -5.308 114.509 119.950 -0.222 0.000 2.619 73 F HA 0.116 4.656 4.527 -0.183 -0.123 0.281 73 F C 1.646 177.214 175.800 -0.387 0.000 1.065 73 F CA 0.906 58.745 58.000 -0.267 0.000 1.304 73 F CB 1.360 40.190 39.000 -0.285 0.000 1.059 73 F HN -0.636 7.682 8.300 0.031 0.000 0.648 74 L N -2.337 118.697 121.223 -0.315 0.000 2.660 74 L HA -0.082 4.062 4.340 -0.327 0.000 0.238 74 L C -1.107 175.126 176.870 -1.062 0.000 1.161 74 L CA -0.262 54.224 54.840 -0.590 0.000 0.937 74 L CB -1.159 40.602 42.059 -0.496 0.000 1.122 74 L HN -0.889 7.211 8.230 -0.217 0.000 0.435 75 A N -2.916 119.509 122.820 -0.658 0.000 2.356 75 A HA 0.402 4.303 4.320 -0.699 0.000 0.323 75 A C -1.457 175.961 177.584 -0.276 0.000 1.119 75 A CA -2.803 48.911 52.037 -0.539 0.000 0.790 75 A CB 1.604 20.367 19.000 -0.395 0.000 1.273 75 A HN -0.699 7.060 8.150 -0.444 0.124 0.452 76 P HA -0.114 4.236 4.420 -0.116 0.000 0.214 76 P C 1.070 178.312 177.300 -0.096 0.000 1.162 76 P CA 1.242 64.276 63.100 -0.110 0.000 0.874 76 P CB 0.416 32.082 31.700 -0.057 0.000 0.784 77 G N 0.579 109.330 108.800 -0.082 0.000 3.709 77 G HA2 -0.007 3.915 3.960 -0.063 0.000 0.272 77 G HA3 -0.007 3.923 3.960 -0.051 0.000 0.272 77 G C -1.779 173.067 174.900 -0.090 0.000 1.259 77 G CA -0.625 44.434 45.100 -0.069 0.000 1.512 77 G HN 0.323 8.568 8.290 -0.076 0.000 0.625 78 A N 1.142 123.888 122.820 -0.123 0.000 2.354 78 A HA 0.406 4.642 4.320 -0.141 0.000 0.321 78 A C -1.269 176.229 177.584 -0.144 0.000 1.125 78 A CA -2.761 49.181 52.037 -0.158 0.000 0.799 78 A CB 1.080 19.940 19.000 -0.233 0.000 1.293 78 A HN -0.685 7.298 8.150 -0.125 0.092 0.452 79 P HA -0.042 4.336 4.420 -0.069 0.000 0.214 79 P C 0.238 177.469 177.300 -0.116 0.000 1.162 79 P CA 1.733 64.763 63.100 -0.117 0.000 0.874 79 P CB 0.532 32.158 31.700 -0.123 0.000 0.784 80 S N -1.690 113.868 115.700 -0.237 0.000 2.710 80 S HA -0.038 4.430 4.470 -0.003 0.000 0.224 80 S C -0.759 173.813 174.600 -0.046 0.000 0.948 80 S CA -0.246 57.863 58.200 -0.152 0.000 0.949 80 S CB -0.468 62.488 63.200 -0.407 0.000 0.778 80 S HN -0.464 7.625 8.310 -0.369 0.000 0.498 81 A N 1.401 124.157 122.820 -0.107 0.000 2.540 81 A HA -0.251 4.102 4.320 -0.114 -0.101 0.268 81 A C 0.539 178.122 177.584 -0.002 0.000 1.061 81 A CA 0.642 52.631 52.037 -0.080 0.000 0.821 81 A CB -0.460 18.477 19.000 -0.105 0.000 0.970 81 A HN -0.764 7.086 8.150 -0.139 0.217 0.524 82 I N -0.436 120.154 120.570 0.034 0.000 3.468 82 I HA 0.144 4.355 4.170 0.069 0.000 0.299 82 I C -1.164 174.945 176.117 -0.013 0.000 1.141 82 I CA -1.003 60.324 61.300 0.045 0.000 0.950 82 I CB 1.237 39.275 38.000 0.063 0.000 1.522 82 I HN -0.170 7.923 8.210 0.036 0.138 0.699 83 N N 0.477 119.182 118.700 0.009 0.000 2.295 83 N HA 0.161 4.837 4.740 -0.106 0.000 0.293 83 N C -1.706 173.813 175.510 0.014 0.000 1.040 83 N CA -0.329 52.701 53.050 -0.033 0.000 0.840 83 N CB 1.190 39.658 38.487 -0.032 0.000 1.468 83 N HN 0.095 8.505 8.380 0.050 0.000 0.478 84 L N 2.349 123.558 121.223 -0.024 0.000 2.333 84 L HA 0.277 4.600 4.340 -0.029 0.000 0.263 84 L C -1.047 175.777 176.870 -0.077 0.000 1.014 84 L CA -1.420 53.404 54.840 -0.027 0.000 0.820 84 L CB 2.642 44.749 42.059 0.080 0.000 1.352 84 L HN 0.056 8.216 8.230 -0.118 0.000 0.421 85 D N -0.534 119.754 120.400 -0.185 0.000 2.346 85 D HA -0.173 4.461 4.640 -0.010 0.000 0.236 85 D C 1.156 177.465 176.300 0.015 0.000 1.259 85 D CA 0.940 54.902 54.000 -0.064 0.000 0.898 85 D CB 1.525 42.297 40.800 -0.046 0.000 1.178 85 D HN 0.143 8.213 8.370 -0.501 0.000 0.457 86 S N 1.955 117.681 115.700 0.043 0.000 2.338 86 S HA -0.273 4.261 4.470 0.106 0.000 0.218 86 S C 1.569 176.239 174.600 0.116 0.000 1.032 86 S CA 3.281 61.532 58.200 0.085 0.000 0.999 86 S CB -0.140 63.096 63.200 0.061 0.000 0.905 86 S HN 0.268 8.599 8.310 0.036 0.000 0.439 87 K N -0.469 119.983 120.400 0.085 0.000 2.074 87 K HA -0.346 4.025 4.320 0.086 0.000 0.209 87 K C 1.930 178.584 176.600 0.090 0.000 1.048 87 K CA 3.361 59.698 56.287 0.085 0.000 0.926 87 K CB -0.578 31.969 32.500 0.077 0.000 0.713 87 K HN -0.443 7.985 8.250 0.073 -0.135 0.444 88 S N 0.604 116.346 115.700 0.069 0.000 2.338 88 S HA -0.328 4.190 4.470 0.081 0.000 0.218 88 S C 1.900 176.573 174.600 0.120 0.000 1.032 88 S CA 2.880 61.117 58.200 0.061 0.000 0.999 88 S CB -0.382 62.766 63.200 -0.087 0.000 0.905 88 S HN -0.522 7.808 8.310 0.043 0.005 0.439 89 Y N 3.396 123.704 120.300 0.014 0.000 2.102 89 Y HA -0.523 4.094 4.550 0.111 0.000 0.280 89 Y C 1.282 177.261 175.900 0.131 0.000 1.178 89 Y CA 4.011 62.159 58.100 0.079 0.000 1.146 89 Y CB 0.031 38.519 38.460 0.046 0.000 0.968 89 Y HN -0.058 8.227 8.280 0.193 0.111 0.504 90 D N -2.131 118.392 120.400 0.206 0.000 2.106 90 D HA -0.428 4.298 4.640 0.143 0.000 0.191 90 D C 2.181 178.531 176.300 0.084 0.000 0.997 90 D CA 3.794 57.875 54.000 0.136 0.000 0.834 90 D CB -0.190 40.694 40.800 0.139 0.000 0.956 90 D HN 0.174 8.587 8.370 0.252 0.109 0.448 91 K N -1.324 119.124 120.400 0.080 0.000 2.032 91 K HA -0.389 3.968 4.320 0.062 0.000 0.209 91 K C 2.331 178.953 176.600 0.037 0.000 1.048 91 K CA 3.196 59.519 56.287 0.059 0.000 0.927 91 K CB -0.118 32.412 32.500 0.051 0.000 0.712 91 K HN -0.687 7.618 8.250 0.092 0.000 0.441 92 T N 1.903 116.478 114.554 0.035 0.000 2.595 92 T HA -0.339 4.028 4.350 0.029 0.000 0.264 92 T C 2.055 176.718 174.700 -0.061 0.000 1.058 92 T CA 5.064 67.186 62.100 0.037 0.000 1.166 92 T CB -0.531 68.424 68.868 0.146 0.000 0.863 92 T HN -0.117 8.153 8.240 0.050 0.000 0.415 93 T N 2.994 117.480 114.554 -0.113 0.000 2.680 93 T HA -0.485 3.526 4.350 -0.564 0.000 0.268 93 T C 1.650 176.208 174.700 -0.237 0.000 1.033 93 T CA 5.133 67.081 62.100 -0.252 0.000 1.152 93 T CB -0.243 68.558 68.868 -0.112 0.000 0.859 93 T HN 0.104 8.250 8.240 -0.158 0.000 0.452 94 H N 1.180 120.144 119.070 -0.176 0.000 2.363 94 H HA -0.157 4.310 4.556 -0.148 0.000 0.301 94 H C 2.319 177.535 175.328 -0.188 0.000 1.074 94 H CA 3.098 59.056 56.048 -0.150 0.000 1.354 94 H CB 0.190 29.901 29.762 -0.086 0.000 1.397 94 H HN -0.595 7.698 8.280 0.044 0.014 0.516 95 N N -0.562 118.119 118.700 -0.031 0.000 2.120 95 N HA -0.304 4.368 4.740 -0.114 0.000 0.188 95 N C 2.430 177.783 175.510 -0.263 0.000 1.024 95 N CA 2.456 55.415 53.050 -0.151 0.000 0.852 95 N CB -0.465 37.906 38.487 -0.193 0.000 1.003 95 N HN -0.249 8.036 8.380 -0.022 0.082 0.424 96 V N -0.012 119.678 119.914 -0.373 0.000 2.313 96 V HA -0.426 3.376 4.120 -0.530 0.000 0.253 96 V C 0.977 176.875 176.094 -0.328 0.000 1.070 96 V CA 3.115 65.136 62.300 -0.465 0.000 1.057 96 V CB -0.688 30.685 31.823 -0.751 0.000 0.653 96 V HN 0.485 8.470 8.190 -0.342 0.000 0.450 97 K N -1.325 118.917 120.400 -0.262 0.000 2.117 97 K HA -0.266 3.938 4.320 -0.193 0.000 0.215 97 K C 0.246 176.766 176.600 -0.133 0.000 1.053 97 K CA 2.178 58.362 56.287 -0.171 0.000 0.935 97 K CB 0.075 32.521 32.500 -0.089 0.000 0.719 97 K HN -0.435 7.649 8.250 -0.265 0.006 0.460 98 E N -2.354 117.769 120.200 -0.129 0.000 2.114 98 E HA 0.411 4.708 4.350 -0.088 0.000 0.266 98 E C -2.131 174.386 176.600 -0.138 0.000 0.896 98 E CA -3.566 52.770 56.400 -0.108 0.000 0.750 98 E CB 0.039 29.690 29.700 -0.081 0.000 1.121 98 E HN -0.440 7.836 8.360 -0.137 0.002 0.413 99 P HA -0.058 4.285 4.420 -0.128 0.000 0.271 99 P C -1.087 176.159 177.300 -0.091 0.000 1.220 99 P CA 0.045 63.089 63.100 -0.093 0.000 0.768 99 P CB 0.630 32.308 31.700 -0.036 0.000 0.848 100 G N 2.795 111.529 108.800 -0.110 0.000 3.000 100 G HA2 0.280 4.178 3.960 -0.102 0.000 0.170 100 G HA3 0.280 4.162 3.960 -0.130 0.000 0.170 100 G C -1.162 173.647 174.900 -0.151 0.000 1.160 100 G CA 0.187 45.214 45.100 -0.122 0.000 0.945 100 G HN -0.582 7.633 8.290 -0.126 0.000 0.593 101 R N -1.919 118.415 120.500 -0.276 0.000 2.276 101 R HA 0.237 4.424 4.340 -0.255 0.000 0.195 101 R C -0.409 175.623 176.300 -0.448 0.000 0.908 101 R CA 0.966 56.801 56.100 -0.441 0.000 1.083 101 R CB 1.772 31.618 30.300 -0.755 0.000 1.182 101 R HN 0.160 8.262 8.270 -0.280 0.000 0.608 102 Y N -3.322 116.957 120.300 -0.035 0.000 2.636 102 Y HA 0.328 4.870 4.550 -0.012 0.000 0.260 102 Y C 1.414 177.274 175.900 -0.067 0.000 1.177 102 Y CA -1.536 56.543 58.100 -0.034 0.000 1.209 102 Y CB -1.072 37.365 38.460 -0.039 0.000 1.166 102 Y HN -0.187 7.912 8.280 -0.301 0.000 0.531 103 T N 2.800 117.308 114.554 -0.076 0.000 2.759 103 T HA -0.307 3.923 4.350 -0.200 0.000 0.269 103 T C 0.306 174.803 174.700 -0.338 0.000 1.042 103 T CA 3.495 65.415 62.100 -0.300 0.000 1.140 103 T CB -0.310 68.205 68.868 -0.589 0.000 0.864 103 T HN 0.030 8.127 8.240 -0.111 0.076 0.455 104 F N -2.920 117.104 119.950 0.123 0.000 2.639 104 F HA 0.289 4.944 4.527 0.213 0.000 0.300 104 F C 0.155 176.052 175.800 0.162 0.000 1.109 104 F CA -1.775 56.343 58.000 0.196 0.000 1.335 104 F CB -0.542 38.636 39.000 0.298 0.000 1.014 104 F HN -0.364 7.961 8.300 0.059 0.010 0.537 105 E N 2.939 123.275 120.200 0.227 0.000 2.058 105 E HA -0.432 4.007 4.350 0.149 0.000 0.194 105 E C 1.531 178.233 176.600 0.169 0.000 0.997 105 E CA 3.615 60.117 56.400 0.170 0.000 0.801 105 E CB -0.019 29.762 29.700 0.135 0.000 0.746 105 E HN -0.382 7.858 8.360 0.168 0.220 0.450 106 D N -0.669 119.833 120.400 0.169 0.000 2.108 106 D HA -0.350 4.374 4.640 0.140 0.000 0.190 106 D C 2.179 178.636 176.300 0.262 0.000 0.995 106 D CA 3.239 57.344 54.000 0.176 0.000 0.834 106 D CB -0.838 40.048 40.800 0.144 0.000 0.967 106 D HN -0.008 8.450 8.370 0.146 0.000 0.446 107 A N -0.187 122.839 122.820 0.343 0.000 1.903 107 A HA -0.493 4.058 4.320 0.385 0.000 0.219 107 A C 1.662 179.542 177.584 0.493 0.000 1.191 107 A CA 3.039 55.349 52.037 0.455 0.000 0.638 107 A CB -0.865 18.502 19.000 0.613 0.000 0.823 107 A HN 0.182 8.537 8.150 0.341 0.000 0.451 108 Q N -1.709 118.326 119.800 0.391 0.000 2.197 108 Q HA -0.514 4.031 4.340 0.342 0.000 0.211 108 Q C 2.162 178.424 176.000 0.437 0.000 0.993 108 Q CA 3.490 59.490 55.803 0.328 0.000 0.883 108 Q CB -0.154 28.640 28.738 0.094 0.000 0.916 108 Q HN -0.102 8.388 8.270 0.367 0.001 0.418 109 E N -0.942 119.444 120.200 0.310 0.000 2.015 109 E HA -0.383 4.077 4.350 0.183 0.000 0.191 109 E C 1.768 178.550 176.600 0.303 0.000 0.991 109 E CA 2.931 59.477 56.400 0.243 0.000 0.802 109 E CB -0.288 29.504 29.700 0.154 0.000 0.759 109 E HN -0.332 8.064 8.360 0.272 0.127 0.447 110 H N 1.026 120.232 119.070 0.228 0.000 2.252 110 H HA -0.355 4.303 4.556 0.170 0.000 0.292 110 H C 2.686 178.143 175.328 0.214 0.000 1.082 110 H CA 4.004 60.175 56.048 0.205 0.000 1.229 110 H CB 0.084 29.969 29.762 0.205 0.000 1.353 110 H HN -0.738 7.790 8.280 0.414 0.000 0.488 111 I N -2.355 118.466 120.570 0.418 0.000 2.118 111 I HA -0.534 3.798 4.170 0.270 0.000 0.241 111 I C 1.572 177.771 176.117 0.138 0.000 1.070 111 I CA 2.593 64.074 61.300 0.302 0.000 1.327 111 I CB -1.419 36.823 38.000 0.404 0.000 1.034 111 I HN -0.164 8.353 8.210 0.512 0.000 0.405 112 Y N 1.117 121.418 120.300 0.001 0.000 2.069 112 Y HA -0.562 3.664 4.550 -0.539 0.000 0.278 112 Y C 1.565 177.370 175.900 -0.158 0.000 1.175 112 Y CA 3.876 61.835 58.100 -0.235 0.000 1.134 112 Y CB -0.557 37.861 38.460 -0.069 0.000 0.965 112 Y HN -0.296 8.223 8.280 0.399 0.000 0.498 113 K N -3.556 117.000 120.400 0.260 0.000 2.360 113 K HA -0.406 4.000 4.320 0.144 0.000 0.201 113 K C 1.629 178.194 176.600 -0.059 0.000 1.046 113 K CA 2.889 59.240 56.287 0.107 0.000 0.945 113 K CB -0.323 32.226 32.500 0.083 0.000 0.750 113 K HN 0.249 8.601 8.250 0.348 0.107 0.464 114 L N -1.002 120.183 121.223 -0.063 0.000 2.194 114 L HA -0.125 4.188 4.340 -0.045 0.000 0.197 114 L C 1.292 178.123 176.870 -0.066 0.000 1.106 114 L CA 2.593 57.405 54.840 -0.045 0.000 0.785 114 L CB 0.427 42.498 42.059 0.019 0.000 0.960 114 L HN -0.193 7.810 8.230 -0.022 0.213 0.465 115 M N -1.521 118.031 119.600 -0.080 0.000 2.146 115 M HA -0.556 4.122 4.480 0.045 -0.170 0.256 115 M C 2.256 178.470 176.300 -0.144 0.000 1.075 115 M CA 3.893 59.154 55.300 -0.065 0.000 1.082 115 M CB -0.385 32.149 32.600 -0.111 0.000 1.355 115 M HN 0.136 8.389 8.290 -0.062 0.000 0.402 116 K N -2.545 117.642 120.400 -0.355 0.000 2.059 116 K HA -0.365 3.606 4.320 -0.581 0.000 0.212 116 K C 1.902 178.404 176.600 -0.163 0.000 1.050 116 K CA 2.810 58.833 56.287 -0.440 0.000 0.927 116 K CB -0.427 31.735 32.500 -0.563 0.000 0.714 116 K HN -0.214 7.761 8.250 -0.431 0.016 0.447 117 S N -3.332 112.329 115.700 -0.064 0.000 2.663 117 S HA 0.179 4.740 4.470 0.152 0.000 0.243 117 S C -0.850 173.784 174.600 0.057 0.000 1.009 117 S CA 0.522 58.750 58.200 0.046 0.000 0.988 117 S CB 0.580 63.787 63.200 0.013 0.000 0.896 117 S HN -0.372 7.790 8.310 -0.104 0.085 0.502 118 D N 1.373 121.808 120.400 0.059 0.000 2.735 118 D HA 0.100 4.781 4.640 0.068 0.000 0.267 118 D C 1.063 177.441 176.300 0.131 0.000 1.081 118 D CA 1.574 55.622 54.000 0.080 0.000 0.980 118 D CB 1.081 41.923 40.800 0.070 0.000 1.129 118 D HN 0.041 8.214 8.370 0.035 0.219 0.459 119 S N 0.286 116.101 115.700 0.192 0.000 2.444 119 S HA 0.001 4.631 4.470 0.266 0.000 0.223 119 S C 1.473 176.253 174.600 0.301 0.000 1.054 119 S CA 2.461 60.836 58.200 0.291 0.000 0.947 119 S CB 1.574 64.988 63.200 0.357 0.000 0.850 119 S HN -0.699 7.717 8.310 0.177 0.000 0.527 120 Y N 3.531 123.923 120.300 0.154 0.000 2.108 120 Y HA -0.418 4.005 4.550 -0.211 0.000 0.274 120 Y C -2.066 173.806 175.900 -0.048 0.000 1.229 120 Y CA 4.833 62.855 58.100 -0.131 0.000 1.129 120 Y CB -2.578 35.647 38.460 -0.393 0.000 0.946 120 Y HN -0.523 7.966 8.280 0.348 0.000 0.509 121 P HA -0.397 3.669 4.420 -0.591 0.000 0.214 121 P C 1.651 178.760 177.300 -0.318 0.000 1.169 121 P CA 2.975 65.859 63.100 -0.361 0.000 0.908 121 P CB -0.625 31.034 31.700 -0.068 0.000 0.791 122 R N -2.684 117.721 120.500 -0.158 0.000 2.096 122 R HA -0.343 3.939 4.340 -0.096 0.000 0.240 122 R C 2.362 178.426 176.300 -0.393 0.000 1.139 122 R CA 3.136 59.142 56.100 -0.157 0.000 0.952 122 R CB -0.416 29.924 30.300 0.067 0.000 0.854 122 R HN -0.465 7.773 8.270 -0.054 0.000 0.436 123 F N -0.587 118.919 119.950 -0.740 0.000 2.111 123 F HA -0.383 3.493 4.527 -1.086 0.000 0.300 123 F C 1.365 176.855 175.800 -0.517 0.000 1.088 123 F CA 3.306 60.875 58.000 -0.718 0.000 1.243 123 F CB -0.153 38.643 39.000 -0.340 0.000 0.996 123 F HN -0.531 7.595 8.300 -0.289 0.000 0.483 124 I N -4.446 115.786 120.570 -0.563 0.000 2.315 124 I HA -0.407 3.168 4.170 -0.991 0.000 0.248 124 I C 1.156 177.048 176.117 -0.376 0.000 1.117 124 I CA 2.420 63.324 61.300 -0.659 0.000 1.404 124 I CB -0.258 37.364 38.000 -0.631 0.000 1.071 124 I HN -0.700 7.089 8.210 -0.540 0.097 0.419 125 R N -2.492 117.842 120.500 -0.277 0.000 2.073 125 R HA -0.144 4.119 4.340 -0.129 0.000 0.234 125 R C 1.146 177.386 176.300 -0.101 0.000 1.134 125 R CA 1.027 57.039 56.100 -0.147 0.000 0.952 125 R CB -0.226 30.021 30.300 -0.088 0.000 0.850 125 R HN -0.298 7.683 8.270 -0.304 0.106 0.433 126 S N -2.172 113.461 115.700 -0.112 0.000 2.612 126 S HA -0.022 4.470 4.470 0.037 0.000 0.253 126 S C 0.758 175.323 174.600 -0.058 0.000 1.346 126 S CA 0.324 58.511 58.200 -0.022 0.000 0.976 126 S CB 1.056 64.310 63.200 0.091 0.000 0.949 126 S HN -0.130 8.067 8.310 -0.189 0.000 0.584 127 S N 0.977 116.671 115.700 -0.009 0.000 2.475 127 S HA -0.015 4.444 4.470 -0.018 0.000 0.224 127 S C 1.122 175.697 174.600 -0.043 0.000 1.042 127 S CA 1.885 60.074 58.200 -0.017 0.000 0.935 127 S CB -0.170 63.031 63.200 0.001 0.000 0.801 127 S HN 0.438 8.770 8.310 0.036 0.000 0.509 128 A N 2.526 125.334 122.820 -0.021 0.000 1.954 128 A HA -0.391 3.944 4.320 0.024 0.000 0.222 128 A C 1.226 178.729 177.584 -0.135 0.000 1.199 128 A CA 2.888 54.916 52.037 -0.015 0.000 0.657 128 A CB -1.065 18.006 19.000 0.119 0.000 0.823 128 A HN -0.216 7.953 8.150 0.031 0.000 0.463 129 Y N -1.404 118.563 120.300 -0.555 0.000 2.163 129 Y HA -0.487 3.761 4.550 -0.503 0.000 0.288 129 Y C 1.696 177.456 175.900 -0.233 0.000 1.136 129 Y CA 3.238 60.962 58.100 -0.626 0.000 1.147 129 Y CB -0.297 37.523 38.460 -1.067 0.000 0.987 129 Y HN -0.149 7.886 8.280 -0.396 0.008 0.509 130 Q N -2.586 117.094 119.800 -0.201 0.000 2.135 130 Q HA -0.415 3.670 4.340 -0.427 0.000 0.204 130 Q C 2.592 178.452 176.000 -0.233 0.000 0.981 130 Q CA 3.221 58.880 55.803 -0.239 0.000 0.856 130 Q CB -0.954 27.758 28.738 -0.043 0.000 0.902 130 Q HN -0.602 7.607 8.270 0.018 0.072 0.425 131 E N -1.100 119.013 120.200 -0.145 0.000 2.095 131 E HA -0.427 3.882 4.350 -0.068 0.000 0.212 131 E C 2.112 178.650 176.600 -0.103 0.000 1.044 131 E CA 3.131 59.478 56.400 -0.088 0.000 0.857 131 E CB -0.700 28.978 29.700 -0.036 0.000 0.764 131 E HN 0.220 8.498 8.360 -0.119 0.011 0.462 132 L N -2.035 119.120 121.223 -0.112 0.000 1.978 132 L HA -0.341 3.989 4.340 -0.016 0.000 0.218 132 L C 2.847 179.620 176.870 -0.162 0.000 1.075 132 L CA 2.204 56.996 54.840 -0.080 0.000 0.767 132 L CB -1.390 40.679 42.059 0.017 0.000 0.890 132 L HN -0.616 7.546 8.230 -0.113 0.000 0.434 133 L N -3.842 117.205 121.223 -0.293 0.000 1.991 133 L HA -0.497 3.674 4.340 -0.281 0.000 0.221 133 L C 1.683 178.457 176.870 -0.159 0.000 1.079 133 L CA 2.661 57.340 54.840 -0.270 0.000 0.778 133 L CB -0.144 41.724 42.059 -0.319 0.000 0.893 133 L HN -0.712 7.266 8.230 -0.420 0.000 0.437 134 S N -3.848 111.774 115.700 -0.130 0.000 2.336 134 S HA -0.184 4.240 4.470 -0.077 0.000 0.214 134 S C 0.703 175.265 174.600 -0.063 0.000 1.032 134 S CA 2.180 60.331 58.200 -0.083 0.000 1.001 134 S CB 1.666 64.826 63.200 -0.066 0.000 0.953 134 S HN -0.274 7.945 8.310 -0.151 0.000 0.430 135 G N -0.275 108.493 108.800 -0.054 0.000 2.046 135 G HA2 0.058 4.000 3.960 -0.030 0.000 0.180 135 G HA3 0.058 4.001 3.960 -0.028 0.000 0.180 135 G C -3.135 171.753 174.900 -0.019 0.000 1.990 135 G CA -0.460 44.620 45.100 -0.033 0.000 0.997 135 G HN -0.038 8.215 8.290 -0.061 0.000 0.592 136 P HA 0.027 4.445 4.420 -0.003 0.000 0.252 136 P C -1.173 176.130 177.300 0.005 0.000 1.694 136 P CA -0.102 62.998 63.100 0.001 0.000 1.163 136 P CB -1.352 30.356 31.700 0.014 0.000 1.934 137 S N 2.115 117.816 115.700 0.001 0.000 2.578 137 S HA 0.153 4.627 4.470 0.006 0.000 0.272 137 S C -1.485 173.115 174.600 0.000 0.000 1.145 137 S CA -0.414 57.788 58.200 0.003 0.000 0.835 137 S CB 2.489 65.691 63.200 0.003 0.000 1.104 137 S HN -0.231 8.047 8.310 -0.004 0.029 0.458 138 S N 1.318 117.019 115.700 0.001 0.000 2.515 138 S HA 0.089 4.559 4.470 -0.000 0.000 0.285 138 S C 0.004 174.604 174.600 -0.001 0.000 1.265 138 S CA 0.327 58.528 58.200 0.000 0.000 1.079 138 S CB 0.296 63.497 63.200 0.001 0.000 0.877 138 S HN 0.130 8.441 8.310 0.003 0.000 0.493 139 G N 0.000 108.798 108.800 -0.003 0.000 5.446 139 G HA2 0.000 nan 3.960 nan 0.000 0.244 139 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 139 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 139 G HN 0.000 8.288 8.290 -0.003 0.000 0.925