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 1kot_2_A DATA FIRST_RESID 1 DATA SEQUENCE GSMKFVYKEE HPFEKRRSEG EKIRKKYPDR VPVIVEKAPK ARIGDLDKKK DATA SEQUENCE YLVPSDLTVG QFYFLIRKRI HLRAEDALFF FVNNVIPPTS ATMGQLYQEH DATA SEQUENCE HEEDFFLYIA YSDESVYGL 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 3.989 3.960 0.048 0.000 0.244 1 G C 0.000 174.938 174.900 0.064 0.000 0.946 1 G CA 0.000 45.136 45.100 0.060 0.000 0.502 2 S N 0.894 116.652 115.700 0.098 0.000 2.397 2 S HA 0.115 4.637 4.470 0.088 0.000 0.190 2 S C -1.314 173.421 174.600 0.225 0.000 1.100 2 S CA 0.722 58.998 58.200 0.127 0.000 1.150 2 S CB 0.600 63.875 63.200 0.125 0.000 1.302 2 S HN 0.086 8.579 8.310 0.128 -0.106 0.417 3 M N 3.359 123.030 119.600 0.118 0.000 2.241 3 M HA -0.064 4.603 4.480 0.312 0.000 0.335 3 M C -0.325 176.231 176.300 0.426 0.000 1.122 3 M CA 0.880 56.314 55.300 0.224 0.000 1.164 3 M CB 1.441 34.121 32.600 0.134 0.000 1.459 3 M HN 0.043 8.365 8.290 0.054 0.000 0.461 4 K N 2.864 123.617 120.400 0.587 0.000 2.640 4 K HA 0.223 4.774 4.320 0.385 0.000 0.245 4 K C -1.662 175.211 176.600 0.455 0.000 0.962 4 K CA -0.500 56.044 56.287 0.428 0.000 0.896 4 K CB 0.954 33.595 32.500 0.235 0.000 1.147 4 K HN 0.551 9.243 8.250 0.737 0.000 0.445 5 F N 2.347 122.417 119.950 0.200 0.000 2.611 5 F HA 0.172 4.824 4.527 0.208 0.000 0.374 5 F C -0.738 175.165 175.800 0.172 0.000 1.110 5 F CA -2.218 55.911 58.000 0.215 0.000 1.090 5 F CB 2.915 42.091 39.000 0.293 0.000 1.388 5 F HN 0.092 8.772 8.300 0.633 0.000 0.501 6 V N -4.456 115.690 119.914 0.387 0.000 4.763 6 V HA -0.009 4.250 4.120 0.232 0.000 0.146 6 V C 0.260 176.550 176.094 0.327 0.000 1.198 6 V CA 0.416 62.885 62.300 0.281 0.000 1.220 6 V CB 0.395 32.343 31.823 0.208 0.000 1.571 6 V HN -0.185 8.281 8.190 0.460 0.000 0.595 7 Y N 3.105 123.550 120.300 0.241 0.000 2.139 7 Y HA -0.569 4.150 4.550 0.282 0.000 0.282 7 Y C 1.063 177.168 175.900 0.341 0.000 1.179 7 Y CA 4.979 63.251 58.100 0.286 0.000 1.161 7 Y CB -0.019 38.590 38.460 0.249 0.000 0.970 7 Y HN 0.219 8.766 8.280 0.445 0.000 0.511 8 K N -3.468 117.189 120.400 0.428 0.000 2.155 8 K HA -0.363 4.073 4.320 0.193 0.000 0.203 8 K C 1.280 177.977 176.600 0.162 0.000 1.052 8 K CA 2.529 58.999 56.287 0.305 0.000 0.948 8 K CB -1.043 31.750 32.500 0.489 0.000 0.728 8 K HN 0.121 8.709 8.250 0.574 0.006 0.448 9 E N -2.027 118.302 120.200 0.215 0.000 2.008 9 E HA -0.312 4.076 4.350 0.064 0.000 0.191 9 E C 1.674 178.319 176.600 0.074 0.000 0.986 9 E CA 2.908 59.383 56.400 0.126 0.000 0.807 9 E CB -0.152 29.653 29.700 0.175 0.000 0.766 9 E HN -0.248 8.182 8.360 0.329 0.127 0.450 10 E N -2.827 117.419 120.200 0.077 0.000 2.035 10 E HA -0.367 3.985 4.350 0.003 0.000 0.204 10 E C 0.889 177.451 176.600 -0.064 0.000 1.025 10 E CA 2.060 58.460 56.400 -0.001 0.000 0.835 10 E CB 0.335 30.024 29.700 -0.019 0.000 0.764 10 E HN 0.170 8.483 8.360 0.128 0.124 0.457 11 H N 1.183 120.164 119.070 -0.149 0.000 3.282 11 H HA -0.097 4.349 4.556 -0.184 0.000 0.242 11 H C -1.866 173.373 175.328 -0.149 0.000 0.880 11 H CA -0.408 55.519 56.048 -0.202 0.000 1.392 11 H CB -0.745 28.817 29.762 -0.333 0.000 1.525 11 H HN -0.759 7.520 8.280 -0.000 0.000 0.515 12 P HA -0.229 4.205 4.420 0.024 0.000 0.273 12 P C 0.256 177.562 177.300 0.011 0.000 1.237 12 P CA 0.342 63.445 63.100 0.004 0.000 0.813 12 P CB 0.705 32.403 31.700 -0.003 0.000 0.930 13 F N 1.845 121.753 119.950 -0.069 0.000 2.163 13 F HA -0.161 4.623 4.527 -0.085 -0.308 0.297 13 F C 1.959 177.706 175.800 -0.088 0.000 1.094 13 F CA 3.457 61.413 58.000 -0.073 0.000 1.290 13 F CB 0.451 39.420 39.000 -0.051 0.000 1.017 13 F HN 0.240 8.665 8.300 0.208 0.000 0.483 14 E N -2.473 117.837 120.200 0.184 0.000 2.267 14 E HA -0.401 4.026 4.350 0.127 0.000 0.197 14 E C 2.087 178.659 176.600 -0.046 0.000 0.998 14 E CA 3.321 59.766 56.400 0.075 0.000 0.830 14 E CB -0.547 29.177 29.700 0.039 0.000 0.751 14 E HN 0.594 9.062 8.360 0.180 0.000 0.491 15 K N -1.657 118.690 120.400 -0.088 0.000 2.063 15 K HA -0.150 4.106 4.320 -0.107 0.000 0.204 15 K C 2.183 178.574 176.600 -0.349 0.000 1.039 15 K CA 2.405 58.608 56.287 -0.140 0.000 0.957 15 K CB -0.248 32.233 32.500 -0.032 0.000 0.764 15 K HN -0.854 7.196 8.250 -0.056 0.166 0.447 16 R N -0.567 119.629 120.500 -0.507 0.000 2.091 16 R HA -0.314 3.087 4.340 -1.565 0.000 0.238 16 R C 2.813 178.662 176.300 -0.753 0.000 1.136 16 R CA 3.795 59.305 56.100 -0.984 0.000 0.959 16 R CB -0.176 29.645 30.300 -0.799 0.000 0.856 16 R HN -0.269 7.782 8.270 -0.365 0.000 0.437 17 R N -1.373 118.836 120.500 -0.485 0.000 2.066 17 R HA -0.248 4.105 4.340 -0.156 -0.107 0.232 17 R C 2.014 178.111 176.300 -0.338 0.000 1.131 17 R CA 3.484 59.404 56.100 -0.300 0.000 0.955 17 R CB -0.030 30.222 30.300 -0.080 0.000 0.851 17 R HN 0.653 8.574 8.270 -0.476 0.063 0.432 18 S N -0.557 114.990 115.700 -0.255 0.000 2.359 18 S HA -0.313 4.026 4.470 -0.217 0.000 0.222 18 S C 2.086 176.586 174.600 -0.167 0.000 1.038 18 S CA 3.364 61.443 58.200 -0.201 0.000 1.051 18 S CB -0.391 62.730 63.200 -0.132 0.000 0.944 18 S HN -0.554 7.518 8.310 -0.219 0.107 0.433 19 E N 0.855 120.957 120.200 -0.164 0.000 2.058 19 E HA -0.327 4.028 4.350 0.009 0.000 0.194 19 E C 2.510 179.228 176.600 0.197 0.000 0.997 19 E CA 2.975 59.369 56.400 -0.010 0.000 0.801 19 E CB -0.010 29.661 29.700 -0.048 0.000 0.746 19 E HN 0.041 8.250 8.360 -0.253 0.000 0.450 20 G N -0.945 108.035 108.800 0.299 0.000 2.453 20 G HA2 -0.383 4.010 3.960 0.721 0.000 0.215 20 G HA3 -0.383 4.192 3.960 0.757 -0.161 0.215 20 G C 0.725 175.774 174.900 0.248 0.000 1.201 20 G CA 1.809 47.250 45.100 0.568 0.000 0.784 20 G HN 0.141 8.287 8.290 -0.056 0.110 0.545 21 E N 1.102 121.217 120.200 -0.141 0.000 2.233 21 E HA -0.444 3.891 4.350 -0.025 0.000 0.199 21 E C 2.085 178.622 176.600 -0.106 0.000 1.004 21 E CA 3.195 59.394 56.400 -0.334 0.000 0.819 21 E CB -0.101 29.104 29.700 -0.826 0.000 0.738 21 E HN 0.451 8.490 8.360 -0.344 0.114 0.478 22 K N -1.318 119.022 120.400 -0.100 0.000 2.141 22 K HA -0.113 4.124 4.320 -0.139 0.000 0.202 22 K C 1.812 178.256 176.600 -0.260 0.000 1.045 22 K CA 2.342 58.543 56.287 -0.142 0.000 0.971 22 K CB -0.156 32.272 32.500 -0.119 0.000 0.795 22 K HN -0.932 7.115 8.250 -0.077 0.156 0.459 23 I N 1.154 121.608 120.570 -0.194 0.000 2.454 23 I HA -0.474 3.084 4.170 -1.020 0.000 0.254 23 I C 2.767 178.726 176.117 -0.262 0.000 1.156 23 I CA 3.735 64.823 61.300 -0.353 0.000 1.433 23 I CB -0.244 37.800 38.000 0.073 0.000 1.082 23 I HN 0.591 8.612 8.210 -0.026 0.174 0.432 24 R N -1.436 119.016 120.500 -0.079 0.000 2.080 24 R HA -0.055 4.340 4.340 -0.078 -0.102 0.222 24 R C 1.724 177.985 176.300 -0.066 0.000 1.107 24 R CA 1.054 57.132 56.100 -0.036 0.000 0.980 24 R CB -0.584 29.787 30.300 0.117 0.000 0.879 24 R HN 0.343 8.576 8.270 -0.004 0.035 0.439 25 K N -0.934 119.415 120.400 -0.085 0.000 2.076 25 K HA -0.165 4.135 4.320 -0.033 0.000 0.204 25 K C 2.273 178.799 176.600 -0.123 0.000 1.051 25 K CA 2.478 58.720 56.287 -0.076 0.000 0.949 25 K CB -0.038 32.425 32.500 -0.062 0.000 0.726 25 K HN -0.785 7.329 8.250 -0.086 0.085 0.443 26 K N -2.903 117.326 120.400 -0.284 0.000 2.116 26 K HA -0.157 4.089 4.320 -0.124 0.000 0.203 26 K C -0.185 176.361 176.600 -0.089 0.000 1.052 26 K CA 2.012 58.110 56.287 -0.315 0.000 0.952 26 K CB 1.285 33.394 32.500 -0.652 0.000 0.729 26 K HN 0.123 8.030 8.250 -0.373 0.119 0.446 27 Y N -2.319 117.974 120.300 -0.012 0.000 2.686 27 Y HA 0.367 4.902 4.550 -0.025 0.000 0.331 27 Y C -1.724 174.142 175.900 -0.056 0.000 0.996 27 Y CA -5.051 53.030 58.100 -0.031 0.000 1.293 27 Y CB -0.979 37.459 38.460 -0.035 0.000 1.092 27 Y HN -0.564 7.323 8.280 -0.476 0.107 0.524 28 P HA 0.074 4.582 4.420 -0.034 -0.108 0.236 28 P C -0.225 177.059 177.300 -0.026 0.000 1.177 28 P CA 0.715 63.813 63.100 -0.004 0.000 0.773 28 P CB 0.574 32.274 31.700 -0.000 0.000 0.878 29 D N -4.393 116.008 120.400 0.001 0.000 2.395 29 D HA 0.180 4.790 4.640 -0.049 0.000 0.213 29 D C -1.390 174.883 176.300 -0.045 0.000 1.110 29 D CA -0.134 53.849 54.000 -0.029 0.000 0.835 29 D CB 0.048 40.839 40.800 -0.016 0.000 0.965 29 D HN 0.307 8.652 8.370 0.046 0.052 0.505 30 R N -2.267 118.216 120.500 -0.029 0.000 2.892 30 R HA 0.387 4.784 4.340 -0.073 -0.101 0.265 30 R C -2.190 174.029 176.300 -0.136 0.000 1.025 30 R CA -1.481 54.592 56.100 -0.046 0.000 0.982 30 R CB 4.107 34.423 30.300 0.027 0.000 1.185 30 R HN -0.688 7.417 8.270 0.009 0.171 0.484 31 V N -3.987 115.830 119.914 -0.161 0.000 2.524 31 V HA 0.625 4.488 4.120 -0.429 0.000 0.297 31 V C -3.093 172.926 176.094 -0.125 0.000 1.035 31 V CA -4.124 58.020 62.300 -0.260 0.000 0.867 31 V CB 2.703 34.359 31.823 -0.279 0.000 1.004 31 V HN 1.029 9.038 8.190 -0.115 0.111 0.426 32 P HA 0.035 4.377 4.420 -0.290 -0.095 0.269 32 P C -1.655 175.442 177.300 -0.339 0.000 1.263 32 P CA -0.122 62.745 63.100 -0.387 0.000 0.813 32 P CB -0.821 30.346 31.700 -0.888 0.000 0.868 33 V N 4.917 124.747 119.914 -0.141 0.000 2.630 33 V HA 0.870 5.191 4.120 0.010 -0.196 0.305 33 V C -0.828 175.380 176.094 0.189 0.000 1.046 33 V CA -1.744 60.572 62.300 0.027 0.000 0.934 33 V CB 3.710 35.555 31.823 0.038 0.000 1.003 33 V HN 1.066 9.098 8.190 -0.074 0.114 0.451 34 I N 5.485 126.231 120.570 0.294 0.000 2.697 34 I HA 0.353 4.908 4.170 0.461 -0.109 0.279 34 I C 0.264 176.673 176.117 0.488 0.000 1.171 34 I CA -3.012 58.559 61.300 0.452 0.000 1.135 34 I CB -1.645 36.678 38.000 0.537 0.000 1.445 34 I HN 0.794 9.059 8.210 0.253 0.097 0.541 35 V N 8.092 128.284 119.914 0.462 0.000 2.999 35 V HA -0.186 4.103 4.120 0.217 -0.039 0.307 35 V C -0.542 175.757 176.094 0.341 0.000 1.084 35 V CA 0.816 63.303 62.300 0.312 0.000 1.155 35 V CB 0.501 32.356 31.823 0.053 0.000 0.975 35 V HN 0.593 9.152 8.190 0.616 0.000 0.490 36 E N 3.484 123.804 120.200 0.199 0.000 2.383 36 E HA 0.202 4.536 4.350 -0.026 0.000 0.275 36 E C -1.695 174.688 176.600 -0.360 0.000 0.918 36 E CA -2.036 54.282 56.400 -0.137 0.000 0.764 36 E CB 4.544 33.698 29.700 -0.911 0.000 1.252 36 E HN -0.743 7.690 8.360 0.232 0.067 0.449 37 K N 4.653 124.718 120.400 -0.558 0.000 2.231 37 K HA 0.148 3.375 4.320 -2.104 -0.169 0.255 37 K C -0.880 175.378 176.600 -0.571 0.000 1.108 37 K CA -1.227 54.448 56.287 -1.019 0.000 0.997 37 K CB -0.262 31.858 32.500 -0.634 0.000 1.549 37 K HN 0.453 8.494 8.250 -0.348 0.000 0.419 38 A N 7.119 129.666 122.820 -0.455 0.000 2.615 38 A HA -0.200 3.955 4.320 -0.273 0.000 0.240 38 A C -1.584 175.731 177.584 -0.449 0.000 1.003 38 A CA -0.405 51.394 52.037 -0.397 0.000 0.778 38 A CB -0.944 17.809 19.000 -0.411 0.000 0.907 38 A HN -0.302 7.668 8.150 -0.449 -0.090 0.507 39 P HA -0.184 4.099 4.420 -0.228 0.000 0.270 39 P C -0.021 177.093 177.300 -0.310 0.000 1.216 39 P CA 0.186 63.094 63.100 -0.321 0.000 0.788 39 P CB 0.359 31.894 31.700 -0.275 0.000 0.883 40 K N -5.741 114.539 120.400 -0.201 0.000 3.599 40 K HA -0.461 3.788 4.320 -0.119 0.000 0.317 40 K C -0.717 175.800 176.600 -0.139 0.000 0.781 40 K CA 2.073 58.265 56.287 -0.160 0.000 1.375 40 K CB -1.365 31.027 32.500 -0.178 0.000 1.412 40 K HN 0.441 8.593 8.250 -0.163 0.000 0.455 41 A N -0.681 122.034 122.820 -0.175 0.000 2.608 41 A HA -0.264 4.011 4.320 -0.075 0.000 0.239 41 A C 1.133 178.683 177.584 -0.057 0.000 1.018 41 A CA 1.191 53.164 52.037 -0.107 0.000 0.766 41 A CB 0.362 19.281 19.000 -0.134 0.000 0.928 41 A HN -0.210 7.643 8.150 -0.247 0.149 0.512 42 R N 1.237 121.730 120.500 -0.013 0.000 3.081 42 R HA -0.054 4.275 4.340 -0.018 0.000 0.280 42 R C -1.108 175.203 176.300 0.019 0.000 1.372 42 R CA 0.069 56.168 56.100 -0.002 0.000 1.242 42 R CB -1.264 29.040 30.300 0.006 0.000 1.316 42 R HN 0.451 8.724 8.270 0.006 0.000 0.585 43 I N -5.616 114.971 120.570 0.029 0.000 3.067 43 I HA 0.369 4.564 4.170 0.041 0.000 0.312 43 I C -1.096 175.042 176.117 0.035 0.000 1.073 43 I CA -2.739 58.598 61.300 0.061 0.000 1.016 43 I CB 2.985 41.090 38.000 0.175 0.000 1.227 43 I HN -0.786 7.300 8.210 0.008 0.129 0.456 44 G N -0.414 108.391 108.800 0.008 0.000 2.441 44 G HA2 -0.125 3.800 3.960 -0.059 0.000 0.243 44 G HA3 -0.125 3.738 3.960 -0.163 0.000 0.243 44 G C -1.503 173.423 174.900 0.043 0.000 1.281 44 G CA -0.643 44.428 45.100 -0.049 0.000 0.854 44 G HN 0.407 8.694 8.290 -0.005 0.000 0.560 45 D N 3.454 123.858 120.400 0.006 0.000 2.308 45 D HA -0.106 4.555 4.640 0.034 0.000 0.251 45 D C -0.343 175.997 176.300 0.065 0.000 1.127 45 D CA 0.873 54.890 54.000 0.028 0.000 0.876 45 D CB 1.413 42.204 40.800 -0.014 0.000 1.176 45 D HN 0.087 8.441 8.370 -0.026 0.000 0.446 46 L N 2.802 124.114 121.223 0.149 0.000 2.375 46 L HA 0.046 4.442 4.340 0.092 0.000 0.271 46 L C -0.222 176.682 176.870 0.055 0.000 1.107 46 L CA 0.296 55.219 54.840 0.139 0.000 0.806 46 L CB 1.298 43.526 42.059 0.281 0.000 1.146 46 L HN -0.208 8.134 8.230 0.187 0.000 0.447 47 D N -0.738 119.662 120.400 0.001 0.000 2.538 47 D HA 0.044 4.645 4.640 -0.064 0.000 0.231 47 D C 0.054 176.247 176.300 -0.179 0.000 1.229 47 D CA -0.226 53.732 54.000 -0.070 0.000 0.828 47 D CB 0.011 40.781 40.800 -0.050 0.000 1.035 47 D HN 0.241 8.615 8.370 0.008 0.000 0.495 48 K N -0.637 119.668 120.400 -0.158 0.000 2.266 48 K HA -0.078 4.039 4.320 -0.339 0.000 0.209 48 K C 0.618 177.037 176.600 -0.301 0.000 1.065 48 K CA 0.386 56.502 56.287 -0.286 0.000 0.946 48 K CB 0.772 33.079 32.500 -0.321 0.000 1.069 48 K HN 0.078 8.231 8.250 -0.045 0.069 0.472 49 K N -4.652 115.737 120.400 -0.019 0.000 9.641 49 K HA -0.491 4.317 4.320 0.385 -0.256 0.509 49 K C -0.475 176.296 176.600 0.285 0.000 0.371 49 K CA 2.812 59.241 56.287 0.237 0.000 1.955 49 K CB -1.581 31.098 32.500 0.297 0.000 0.718 49 K HN 0.209 8.516 8.250 0.096 0.000 1.078 50 K N 0.409 120.870 120.400 0.100 0.000 2.382 50 K HA 0.078 4.752 4.320 0.254 -0.202 0.275 50 K C -0.036 176.434 176.600 -0.215 0.000 1.009 50 K CA 0.722 57.072 56.287 0.105 0.000 0.970 50 K CB 0.541 33.145 32.500 0.174 0.000 0.934 50 K HN -0.111 8.075 8.250 0.013 0.072 0.479 51 Y N 3.773 124.118 120.300 0.074 0.000 2.358 51 Y HA 0.032 4.620 4.550 0.063 0.000 0.324 51 Y C -1.519 174.390 175.900 0.015 0.000 1.123 51 Y CA -0.710 57.435 58.100 0.077 0.000 1.067 51 Y CB 3.501 42.075 38.460 0.191 0.000 1.230 51 Y HN 1.005 9.308 8.280 0.171 0.080 0.429 52 L N 5.824 127.121 121.223 0.122 0.000 2.512 52 L HA 0.188 4.537 4.340 0.014 0.000 0.247 52 L C -1.235 175.659 176.870 0.039 0.000 1.204 52 L CA -1.468 53.397 54.840 0.041 0.000 1.153 52 L CB -0.564 41.490 42.059 -0.008 0.000 1.415 52 L HN 0.404 8.696 8.230 0.103 0.000 0.406 53 V N 0.226 120.164 119.914 0.040 0.000 2.743 53 V HA 0.553 4.704 4.120 0.051 0.000 0.301 53 V C -1.597 174.456 176.094 -0.068 0.000 1.057 53 V CA -5.134 57.170 62.300 0.006 0.000 1.006 53 V CB -0.420 31.381 31.823 -0.037 0.000 1.024 53 V HN -0.589 7.576 8.190 0.034 0.045 0.473 54 P HA 0.205 4.775 4.420 -0.064 -0.188 0.281 54 P C -0.441 176.795 177.300 -0.107 0.000 1.274 54 P CA 0.111 63.171 63.100 -0.067 0.000 0.794 54 P CB 0.773 32.450 31.700 -0.038 0.000 1.201 55 S N -3.450 112.193 115.700 -0.097 0.000 2.512 55 S HA 0.017 4.462 4.470 -0.139 -0.058 0.216 55 S C 0.280 174.834 174.600 -0.076 0.000 1.006 55 S CA 1.124 59.257 58.200 -0.111 0.000 0.915 55 S CB 0.563 63.690 63.200 -0.122 0.000 0.824 55 S HN -0.032 8.233 8.310 -0.074 0.000 0.497 56 D N 0.822 121.190 120.400 -0.055 0.000 2.389 56 D HA 0.020 4.641 4.640 -0.032 0.000 0.206 56 D C -0.674 175.611 176.300 -0.024 0.000 1.055 56 D CA 0.455 54.435 54.000 -0.033 0.000 0.856 56 D CB 0.062 40.849 40.800 -0.022 0.000 0.957 56 D HN -0.011 8.327 8.370 -0.053 0.000 0.509 57 L N 0.616 121.819 121.223 -0.033 0.000 2.615 57 L HA -0.043 4.308 4.340 0.020 0.000 0.271 57 L C -0.732 176.136 176.870 -0.003 0.000 1.183 57 L CA 0.874 55.710 54.840 -0.007 0.000 0.933 57 L CB 0.833 42.885 42.059 -0.012 0.000 1.199 57 L HN -0.570 7.582 8.230 -0.051 0.048 0.487 58 T N 2.633 117.210 114.554 0.037 0.000 2.898 58 T HA 0.204 4.783 4.350 0.028 -0.213 0.301 58 T C 1.625 176.394 174.700 0.116 0.000 1.049 58 T CA -1.055 61.078 62.100 0.055 0.000 1.095 58 T CB 1.276 70.178 68.868 0.058 0.000 0.976 58 T HN -0.519 7.747 8.240 0.043 0.000 0.539 59 V N 3.950 123.938 119.914 0.123 0.000 2.453 59 V HA -0.503 3.749 4.120 0.220 0.000 0.252 59 V C 1.768 178.072 176.094 0.349 0.000 1.068 59 V CA 4.135 66.561 62.300 0.211 0.000 1.070 59 V CB -0.354 31.580 31.823 0.186 0.000 0.664 59 V HN 0.762 9.003 8.190 0.084 0.000 0.461 60 G N -2.955 106.012 108.800 0.279 0.000 2.432 60 G HA2 -0.328 3.844 3.960 0.354 0.000 0.219 60 G HA3 -0.328 3.723 3.960 0.151 0.000 0.219 60 G C 0.747 175.807 174.900 0.267 0.000 1.135 60 G CA 1.975 47.235 45.100 0.266 0.000 0.767 60 G HN -0.258 8.125 8.290 0.192 0.022 0.550 61 Q N 1.739 121.682 119.800 0.238 0.000 2.062 61 Q HA -0.189 4.290 4.340 0.231 0.000 0.196 61 Q C 2.255 178.477 176.000 0.369 0.000 0.967 61 Q CA 2.345 58.303 55.803 0.258 0.000 0.832 61 Q CB -0.011 28.835 28.738 0.181 0.000 0.899 61 Q HN -0.291 7.961 8.270 0.204 0.140 0.442 62 F N 1.660 121.701 119.950 0.151 0.000 2.120 62 F HA -0.439 4.102 4.527 0.024 0.000 0.300 62 F C 1.754 177.709 175.800 0.259 0.000 1.095 62 F CA 2.768 60.828 58.000 0.099 0.000 1.249 62 F CB -0.179 38.799 39.000 -0.037 0.000 0.995 62 F HN -0.054 8.485 8.300 0.399 0.000 0.480 63 Y N -1.647 118.855 120.300 0.338 0.000 2.014 63 Y HA -0.566 3.790 4.550 -0.324 0.000 0.270 63 Y C 1.830 177.670 175.900 -0.100 0.000 1.145 63 Y CA 3.997 62.039 58.100 -0.097 0.000 1.106 63 Y CB -0.578 37.714 38.460 -0.280 0.000 0.968 63 Y HN -0.041 8.517 8.280 0.475 0.007 0.484 64 F N -0.651 119.342 119.950 0.072 0.000 2.141 64 F HA -0.505 3.995 4.527 -0.046 0.000 0.300 64 F C 1.376 177.153 175.800 -0.038 0.000 1.079 64 F CA 3.185 61.179 58.000 -0.009 0.000 1.264 64 F CB -0.137 38.867 39.000 0.007 0.000 1.011 64 F HN -0.679 7.870 8.300 0.415 0.000 0.487 65 L N -2.465 118.616 121.223 -0.236 0.000 2.109 65 L HA -0.147 3.837 4.340 -0.592 0.000 0.207 65 L C 1.521 178.169 176.870 -0.371 0.000 1.086 65 L CA 3.484 58.107 54.840 -0.362 0.000 0.760 65 L CB -0.293 41.700 42.059 -0.111 0.000 0.910 65 L HN -0.428 7.728 8.230 0.062 0.110 0.437 66 I N -0.640 119.688 120.570 -0.403 0.000 2.406 66 I HA -0.345 3.542 4.170 -0.471 0.000 0.249 66 I C 2.323 178.218 176.117 -0.371 0.000 1.122 66 I CA 0.781 61.805 61.300 -0.460 0.000 1.431 66 I CB -1.450 36.258 38.000 -0.486 0.000 1.087 66 I HN -0.217 7.692 8.210 -0.340 0.097 0.424 67 R N 0.006 120.333 120.500 -0.287 0.000 2.112 67 R HA -0.498 3.707 4.340 -0.225 0.000 0.242 67 R C 2.854 179.045 176.300 -0.181 0.000 1.137 67 R CA 4.382 60.349 56.100 -0.222 0.000 0.944 67 R CB -0.309 29.898 30.300 -0.156 0.000 0.857 67 R HN 0.652 8.656 8.270 -0.245 0.119 0.435 68 K N -1.471 118.791 120.400 -0.230 0.000 2.057 68 K HA -0.287 3.978 4.320 -0.091 0.000 0.207 68 K C 2.770 179.353 176.600 -0.028 0.000 1.049 68 K CA 3.198 59.396 56.287 -0.147 0.000 0.931 68 K CB -0.440 31.915 32.500 -0.242 0.000 0.714 68 K HN -0.664 7.380 8.250 -0.342 0.000 0.440 69 R N -3.645 116.803 120.500 -0.087 0.000 2.211 69 R HA -0.274 4.088 4.340 0.037 0.000 0.240 69 R C 1.194 177.489 176.300 -0.008 0.000 1.144 69 R CA 2.362 58.450 56.100 -0.020 0.000 0.992 69 R CB -0.144 30.132 30.300 -0.041 0.000 0.869 69 R HN -0.682 7.419 8.270 -0.170 0.067 0.462 70 I N -10.806 109.719 120.570 -0.075 0.000 4.082 70 I HA 0.135 4.174 4.170 -0.219 0.000 0.337 70 I C -1.243 174.826 176.117 -0.080 0.000 1.352 70 I CA -1.083 60.133 61.300 -0.140 0.000 1.097 70 I CB 0.643 38.564 38.000 -0.132 0.000 1.048 70 I HN -0.812 7.152 8.210 -0.112 0.179 0.393 71 H N -2.916 116.111 119.070 -0.072 0.000 3.030 71 H HA -0.339 4.216 4.556 -0.064 -0.037 0.324 71 H C -1.764 173.531 175.328 -0.055 0.000 1.323 71 H CA -0.042 55.973 56.048 -0.055 0.000 1.207 71 H CB -3.065 26.680 29.762 -0.029 0.000 1.442 71 H HN 0.165 8.349 8.280 0.225 0.230 0.443 72 L N -0.883 120.358 121.223 0.029 0.000 2.319 72 L HA 0.369 4.710 4.340 0.001 0.000 0.281 72 L C 0.538 177.391 176.870 -0.029 0.000 1.005 72 L CA -1.290 53.539 54.840 -0.018 0.000 0.828 72 L CB 1.205 43.225 42.059 -0.065 0.000 1.227 72 L HN 0.138 8.252 8.230 0.002 0.117 0.415 73 R N 3.643 124.136 120.500 -0.012 0.000 3.732 73 R HA 0.037 4.388 4.340 0.018 0.000 0.258 73 R C 0.000 176.307 176.300 0.011 0.000 1.661 73 R CA -1.770 54.334 56.100 0.006 0.000 1.424 73 R CB -2.719 27.584 30.300 0.005 0.000 1.308 73 R HN 0.856 9.121 8.270 -0.008 0.000 0.634 74 A N -1.010 121.809 122.820 -0.001 0.000 2.079 74 A HA -0.377 3.923 4.320 -0.034 0.000 0.230 74 A C -0.071 177.461 177.584 -0.086 0.000 0.537 74 A CA 2.742 54.765 52.037 -0.023 0.000 1.134 74 A CB -2.205 16.809 19.000 0.023 0.000 1.423 74 A HN -0.145 7.892 8.150 -0.018 0.102 0.706 75 E N -0.050 120.114 120.200 -0.061 0.000 2.208 75 E HA -0.140 4.159 4.350 -0.085 0.000 0.193 75 E C -0.111 176.441 176.600 -0.080 0.000 0.988 75 E CA 0.890 57.249 56.400 -0.069 0.000 0.828 75 E CB 0.184 29.860 29.700 -0.041 0.000 0.763 75 E HN -0.043 8.188 8.360 -0.035 0.108 0.478 76 D N -1.337 119.019 120.400 -0.072 0.000 2.378 76 D HA -0.071 4.545 4.640 -0.039 0.000 0.238 76 D C -1.123 175.105 176.300 -0.120 0.000 1.180 76 D CA 0.463 54.425 54.000 -0.064 0.000 0.895 76 D CB 0.819 41.595 40.800 -0.040 0.000 1.192 76 D HN -0.587 7.719 8.370 -0.061 0.027 0.438 77 A N 0.639 123.416 122.820 -0.072 0.000 2.401 77 A HA -0.039 4.135 4.320 -0.243 0.000 0.259 77 A C -1.301 176.202 177.584 -0.135 0.000 1.103 77 A CA 0.530 52.508 52.037 -0.098 0.000 0.789 77 A CB 0.608 19.679 19.000 0.119 0.000 1.035 77 A HN 0.320 8.459 8.150 -0.020 0.000 0.491 78 L N 2.465 123.425 121.223 -0.437 0.000 2.905 78 L HA 0.305 4.896 4.340 0.080 -0.203 0.260 78 L C -2.200 174.304 176.870 -0.610 0.000 0.933 78 L CA 0.788 55.456 54.840 -0.285 0.000 1.034 78 L CB 2.900 44.803 42.059 -0.260 0.000 1.550 78 L HN -0.116 7.573 8.230 -0.902 0.000 0.480 79 F N 3.251 123.258 119.950 0.095 0.000 2.518 79 F HA 0.307 4.861 4.527 0.046 0.000 0.323 79 F C -1.166 174.620 175.800 -0.024 0.000 1.129 79 F CA -2.180 55.828 58.000 0.014 0.000 0.920 79 F CB 2.743 41.684 39.000 -0.098 0.000 1.160 79 F HN 0.966 9.470 8.300 0.521 0.109 0.440 80 F N 1.498 121.509 119.950 0.101 0.000 2.399 80 F HA 0.554 5.381 4.527 0.128 -0.223 0.342 80 F C -0.214 175.347 175.800 -0.398 0.000 1.106 80 F CA -2.229 55.707 58.000 -0.107 0.000 1.196 80 F CB 0.893 39.724 39.000 -0.283 0.000 1.163 80 F HN 0.901 9.350 8.300 0.249 0.000 0.547 81 F N 0.832 121.012 119.950 0.384 0.000 2.646 81 F HA 0.427 5.226 4.527 0.231 -0.134 0.364 81 F C -0.087 175.758 175.800 0.076 0.000 1.137 81 F CA -1.094 57.055 58.000 0.247 0.000 1.085 81 F CB 1.531 40.751 39.000 0.365 0.000 1.331 81 F HN 0.867 9.361 8.300 0.553 0.138 0.472 82 V N 5.850 125.839 119.914 0.125 0.000 2.364 82 V HA 0.109 4.160 4.120 -0.115 0.000 0.272 82 V C 0.218 176.389 176.094 0.128 0.000 1.036 82 V CA -1.144 61.164 62.300 0.014 0.000 0.880 82 V CB -0.563 31.207 31.823 -0.088 0.000 0.991 82 V HN 1.064 9.243 8.190 0.105 0.074 0.460 83 N N 7.252 125.994 118.700 0.069 0.000 2.747 83 N HA -0.405 4.428 4.740 0.156 0.000 0.249 83 N C -1.043 174.503 175.510 0.061 0.000 1.107 83 N CA 1.160 54.287 53.050 0.128 0.000 0.707 83 N CB -2.217 36.380 38.487 0.183 0.000 1.054 83 N HN 0.618 8.934 8.380 -0.107 0.000 0.555 84 N N -7.074 111.616 118.700 -0.016 0.000 2.829 84 N HA -0.366 4.300 4.740 -0.124 0.000 0.250 84 N C -1.726 173.924 175.510 0.233 0.000 1.090 84 N CA 1.387 54.439 53.050 0.004 0.000 0.781 84 N CB -0.390 38.073 38.487 -0.040 0.000 1.124 84 N HN 0.023 8.341 8.380 -0.063 0.024 0.559 85 V N -2.752 117.323 119.914 0.267 0.000 2.876 85 V HA 0.270 4.557 4.120 0.277 0.000 0.312 85 V C -1.477 174.727 176.094 0.184 0.000 1.085 85 V CA -1.845 60.606 62.300 0.253 0.000 0.945 85 V CB 3.448 35.401 31.823 0.216 0.000 1.017 85 V HN -0.486 7.745 8.190 0.227 0.095 0.428 86 I N 4.609 125.243 120.570 0.106 0.000 2.301 86 I HA 0.621 4.970 4.170 -0.146 -0.267 0.292 86 I C -0.873 175.270 176.117 0.044 0.000 1.046 86 I CA -2.925 58.359 61.300 -0.028 0.000 1.282 86 I CB 0.139 38.105 38.000 -0.057 0.000 1.409 86 I HN 0.199 8.500 8.210 0.151 0.000 0.484 87 P HA 0.211 4.630 4.420 -0.001 0.000 0.274 87 P C -2.708 174.641 177.300 0.082 0.000 1.231 87 P CA -1.855 61.251 63.100 0.011 0.000 0.790 87 P CB -0.482 31.177 31.700 -0.069 0.000 0.951 88 P HA 0.151 4.629 4.420 0.097 0.000 0.276 88 P C 0.695 178.060 177.300 0.109 0.000 1.235 88 P CA -0.567 62.587 63.100 0.089 0.000 0.772 88 P CB 0.310 32.052 31.700 0.069 0.000 0.871 89 T N 2.436 117.070 114.554 0.132 0.000 2.869 89 T HA -0.393 4.097 4.350 0.233 0.000 0.270 89 T C 1.315 176.076 174.700 0.101 0.000 1.082 89 T CA 3.760 65.952 62.100 0.153 0.000 1.123 89 T CB -0.300 68.634 68.868 0.110 0.000 0.856 89 T HN 0.380 8.691 8.240 0.119 0.000 0.499 90 S N 1.423 117.165 115.700 0.070 0.000 2.425 90 S HA -0.101 4.396 4.470 0.046 0.000 0.225 90 S C 0.191 174.817 174.600 0.043 0.000 1.024 90 S CA 0.545 58.775 58.200 0.049 0.000 0.951 90 S CB -0.453 62.770 63.200 0.038 0.000 0.796 90 S HN -0.255 8.053 8.310 0.070 0.044 0.498 91 A N 2.970 125.818 122.820 0.046 0.000 2.466 91 A HA -0.005 4.471 4.320 0.028 -0.139 0.238 91 A C -0.595 176.997 177.584 0.014 0.000 1.074 91 A CA 0.241 52.296 52.037 0.030 0.000 0.774 91 A CB 0.964 19.981 19.000 0.028 0.000 1.015 91 A HN -0.514 7.551 8.150 0.056 0.119 0.498 92 T N -1.892 112.660 114.554 -0.004 0.000 2.902 92 T HA 0.518 4.923 4.350 -0.022 -0.068 0.283 92 T C 1.631 176.288 174.700 -0.072 0.000 1.009 92 T CA -2.599 59.484 62.100 -0.029 0.000 1.051 92 T CB 2.138 70.993 68.868 -0.023 0.000 0.999 92 T HN 0.580 9.286 8.240 0.004 -0.463 0.474 93 M N 2.652 122.169 119.600 -0.138 0.000 2.108 93 M HA -0.448 3.853 4.480 -0.297 0.000 0.257 93 M C 2.332 178.556 176.300 -0.126 0.000 1.071 93 M CA 2.558 57.715 55.300 -0.239 0.000 1.093 93 M CB -1.576 30.795 32.600 -0.382 0.000 1.345 93 M HN 1.374 9.455 8.290 -0.123 0.135 0.403 94 G N -3.012 105.733 108.800 -0.092 0.000 2.442 94 G HA2 -0.372 3.544 3.960 -0.074 0.000 0.219 94 G HA3 -0.372 3.653 3.960 -0.073 -0.109 0.219 94 G C 1.098 176.011 174.900 0.022 0.000 1.141 94 G CA 1.822 46.889 45.100 -0.054 0.000 0.763 94 G HN 0.134 8.251 8.290 -0.100 0.113 0.554 95 Q N 1.526 121.334 119.800 0.013 0.000 2.124 95 Q HA -0.339 4.036 4.340 0.059 0.000 0.202 95 Q C 2.670 178.738 176.000 0.112 0.000 0.977 95 Q CA 2.867 58.702 55.803 0.054 0.000 0.850 95 Q CB -0.221 28.540 28.738 0.040 0.000 0.901 95 Q HN -0.734 7.414 8.270 -0.015 0.114 0.429 96 L N -0.864 120.394 121.223 0.058 0.000 2.093 96 L HA -0.274 4.191 4.340 0.208 0.000 0.208 96 L C 2.196 179.173 176.870 0.178 0.000 1.085 96 L CA 2.651 57.526 54.840 0.059 0.000 0.755 96 L CB -0.250 41.694 42.059 -0.190 0.000 0.904 96 L HN -0.329 7.792 8.230 -0.009 0.103 0.435 97 Y N -1.425 118.869 120.300 -0.010 0.000 2.352 97 Y HA -0.465 4.118 4.550 0.054 0.000 0.292 97 Y C 2.137 178.012 175.900 -0.042 0.000 1.136 97 Y CA 3.314 61.403 58.100 -0.017 0.000 1.227 97 Y CB 0.023 38.415 38.460 -0.114 0.000 0.991 97 Y HN 0.212 8.502 8.280 0.154 0.083 0.545 98 Q N -3.804 116.117 119.800 0.201 0.000 2.354 98 Q HA -0.130 4.166 4.340 -0.074 0.000 0.203 98 Q C 0.965 177.086 176.000 0.202 0.000 0.933 98 Q CA 2.287 58.155 55.803 0.109 0.000 0.901 98 Q CB 0.640 29.428 28.738 0.083 0.000 1.007 98 Q HN -0.326 7.935 8.270 0.206 0.132 0.495 99 E N -4.837 115.494 120.200 0.219 0.000 2.562 99 E HA 0.089 4.471 4.350 0.052 0.000 0.214 99 E C -0.076 176.465 176.600 -0.098 0.000 0.979 99 E CA 0.079 56.537 56.400 0.097 0.000 1.002 99 E CB 1.328 31.084 29.700 0.094 0.000 1.048 99 E HN -0.378 8.029 8.360 0.258 0.109 0.488 100 H N -3.552 115.563 119.070 0.076 0.000 3.540 100 H HA 0.253 4.814 4.556 0.007 0.000 0.259 100 H C -1.493 173.831 175.328 -0.006 0.000 1.197 100 H CA -0.640 55.424 56.048 0.028 0.000 1.136 100 H CB 2.137 31.921 29.762 0.036 0.000 1.605 100 H HN 0.091 8.495 8.280 0.316 0.066 0.657 101 H N 0.039 119.037 119.070 -0.120 0.000 3.086 101 H HA 0.060 4.485 4.556 -0.218 0.000 0.265 101 H C 0.523 175.737 175.328 -0.190 0.000 1.092 101 H CA -0.973 54.904 56.048 -0.286 0.000 1.487 101 H CB -0.443 28.878 29.762 -0.736 0.000 1.514 101 H HN -0.699 7.759 8.280 0.296 0.000 0.497 102 E N 7.398 127.459 120.200 -0.231 0.000 2.676 102 E HA -0.203 3.971 4.350 -0.293 0.000 0.318 102 E C -0.541 175.945 176.600 -0.190 0.000 1.514 102 E CA -0.385 55.861 56.400 -0.258 0.000 1.667 102 E CB -2.212 27.323 29.700 -0.274 0.000 1.336 102 E HN 0.372 8.662 8.360 -0.117 0.000 0.492 103 E N -0.304 119.749 120.200 -0.245 0.000 7.835 103 E HA -0.441 3.892 4.350 -0.029 0.000 0.160 103 E C -0.430 176.164 176.600 -0.010 0.000 1.465 103 E CA 1.568 57.970 56.400 0.003 0.000 2.539 103 E CB 0.342 30.192 29.700 0.250 0.000 1.573 103 E HN 0.019 7.966 8.360 -0.554 0.081 0.447 104 D N -4.923 115.495 120.400 0.029 0.000 3.028 104 D HA -0.320 3.803 4.640 -0.862 0.000 0.207 104 D C 0.012 176.452 176.300 0.233 0.000 1.100 104 D CA 1.823 55.511 54.000 -0.520 0.000 0.995 104 D CB -0.443 39.715 40.800 -1.071 0.000 1.108 104 D HN 0.473 9.152 8.370 0.515 0.000 0.421 105 F N -9.065 110.931 119.950 0.076 0.000 3.048 105 F HA -0.411 4.295 4.527 0.299 0.000 0.287 105 F C -1.116 174.957 175.800 0.455 0.000 0.796 105 F CA 1.589 59.751 58.000 0.269 0.000 1.111 105 F CB -1.969 37.181 39.000 0.250 0.000 1.320 105 F HN 0.214 8.576 8.300 0.221 0.071 0.430 106 F N -0.584 119.420 119.950 0.090 0.000 2.460 106 F HA 0.300 5.057 4.527 0.227 -0.094 0.341 106 F C -0.910 174.896 175.800 0.011 0.000 1.130 106 F CA -1.605 56.447 58.000 0.088 0.000 0.962 106 F CB 2.546 41.553 39.000 0.011 0.000 1.171 106 F HN -0.893 7.507 8.300 0.287 0.071 0.436 107 L N 5.971 127.225 121.223 0.052 0.000 2.361 107 L HA 0.184 4.524 4.340 -0.000 0.000 0.278 107 L C -2.328 174.654 176.870 0.187 0.000 1.113 107 L CA -0.898 53.970 54.840 0.047 0.000 0.849 107 L CB 0.975 43.089 42.059 0.091 0.000 1.155 107 L HN 0.782 9.060 8.230 0.080 0.000 0.452 108 Y N 5.315 125.628 120.300 0.021 0.000 2.429 108 Y HA 0.226 5.071 4.550 0.176 -0.189 0.342 108 Y C -2.728 173.247 175.900 0.125 0.000 1.004 108 Y CA -2.586 55.569 58.100 0.091 0.000 1.075 108 Y CB 2.109 40.556 38.460 -0.021 0.000 1.214 108 Y HN -0.118 8.420 8.280 0.429 0.000 0.455 109 I N 2.552 123.101 120.570 -0.035 0.000 3.191 109 I HA 0.205 4.222 4.170 -0.254 0.000 0.313 109 I C -2.207 174.001 176.117 0.152 0.000 1.193 109 I CA -2.085 59.166 61.300 -0.082 0.000 0.968 109 I CB 4.623 42.574 38.000 -0.081 0.000 1.262 109 I HN 0.293 8.491 8.210 0.236 0.154 0.456 110 A N -0.827 122.114 122.820 0.200 0.000 2.479 110 A HA 0.784 5.368 4.320 0.136 -0.182 0.296 110 A C -2.287 175.622 177.584 0.542 0.000 1.121 110 A CA -2.042 50.167 52.037 0.288 0.000 0.743 110 A CB 3.836 23.064 19.000 0.381 0.000 1.323 110 A HN 0.044 8.294 8.150 0.167 0.000 0.415 111 Y N -2.918 117.639 120.300 0.429 0.000 2.396 111 Y HA 0.921 6.130 4.550 0.696 -0.241 0.332 111 Y C -2.112 174.024 175.900 0.394 0.000 1.034 111 Y CA -2.378 56.038 58.100 0.527 0.000 1.057 111 Y CB 2.693 41.434 38.460 0.467 0.000 1.220 111 Y HN 0.726 8.936 8.280 -0.066 0.030 0.440 112 S N 1.413 117.477 115.700 0.607 0.000 2.671 112 S HA 0.332 4.867 4.470 0.109 0.000 0.299 112 S C -1.431 173.449 174.600 0.466 0.000 1.116 112 S CA -2.078 56.334 58.200 0.353 0.000 0.912 112 S CB 3.107 66.401 63.200 0.158 0.000 1.130 112 S HN 0.505 9.250 8.310 0.899 0.104 0.501 113 D N 0.406 120.980 120.400 0.290 0.000 2.325 113 D HA 0.015 4.857 4.640 0.337 0.000 0.225 113 D C -1.171 175.344 176.300 0.358 0.000 1.096 113 D CA 0.160 54.341 54.000 0.300 0.000 0.844 113 D CB 0.391 41.284 40.800 0.154 0.000 0.925 113 D HN 0.472 8.935 8.370 0.156 0.000 0.513 114 E N -3.631 116.762 120.200 0.323 0.000 2.445 114 E HA 0.232 4.541 4.350 -0.068 0.000 0.273 114 E C -1.907 174.425 176.600 -0.446 0.000 0.961 114 E CA -1.984 54.390 56.400 -0.043 0.000 0.807 114 E CB 3.683 33.345 29.700 -0.064 0.000 1.362 114 E HN -0.699 7.798 8.360 0.398 0.101 0.453 115 S N -1.915 113.351 115.700 -0.725 0.000 2.603 115 S HA -0.123 3.737 4.470 -1.017 0.000 0.220 115 S C -0.593 174.116 174.600 0.183 0.000 0.967 115 S CA 0.960 58.804 58.200 -0.593 0.000 0.920 115 S CB 0.419 63.299 63.200 -0.534 0.000 0.773 115 S HN 0.110 8.102 8.310 -0.531 0.000 0.529 116 V N -1.989 117.982 119.914 0.096 0.000 2.513 116 V HA 0.182 4.410 4.120 0.180 0.000 0.299 116 V C -0.949 174.670 176.094 -0.792 0.000 1.035 116 V CA -1.933 60.332 62.300 -0.059 0.000 0.889 116 V CB 1.217 32.981 31.823 -0.099 0.000 0.988 116 V HN -0.802 7.286 8.190 -0.042 0.077 0.440 117 Y N 7.256 126.800 120.300 -1.261 0.000 2.833 117 Y HA -0.354 2.119 4.550 -3.462 0.000 0.391 117 Y C 0.319 175.742 175.900 -0.795 0.000 1.389 117 Y CA 0.725 57.858 58.100 -1.611 0.000 1.817 117 Y CB -0.782 37.349 38.460 -0.548 0.000 1.258 117 Y HN 0.344 8.436 8.280 -0.313 0.000 0.488 118 G N 7.893 116.018 108.800 -1.125 0.000 2.465 118 G HA2 -0.352 3.266 3.960 -0.463 0.000 0.310 118 G HA3 -0.352 3.138 3.960 -0.703 0.048 0.310 118 G C -1.613 172.871 174.900 -0.693 0.000 0.299 118 G CA 1.011 45.669 45.100 -0.737 0.000 1.113 118 G HN -0.182 7.388 8.290 -1.201 0.000 0.469 119 L N 0.000 120.961 121.223 -0.437 0.000 2.949 119 L HA 0.000 4.165 4.340 -0.291 0.000 0.249 119 L CA 0.000 54.669 54.840 -0.285 0.000 0.813 119 L CB 0.000 41.930 42.059 -0.216 0.000 0.961 119 L HN 0.000 8.005 8.230 -0.375 0.000 0.502