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 2jrl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRVLVVDDE ESITSSLSAI LEEEGYHPDT AKTLREAEKK IKELFFPVIV DATA SEQUENCE LDVWMPDGDG VNFIDFIKEN SPDSVVIVIT GHGSVDTAVK AIKKGAYEFL DATA SEQUENCE EKPFSVERFL LTIKHAFEEY S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.487 4.480 0.012 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 K N 6.018 126.431 120.400 0.022 0.000 3.000 2 K HA -0.024 4.029 4.320 -0.445 0.000 0.265 2 K C -0.828 175.973 176.600 0.335 0.000 1.260 2 K CA -0.564 55.666 56.287 -0.096 0.000 1.209 2 K CB -2.203 30.175 32.500 -0.204 0.000 1.484 2 K HN 0.505 8.804 8.250 0.081 0.000 0.283 3 R N 0.544 121.298 120.500 0.423 0.000 2.438 3 R HA -0.032 4.614 4.340 0.511 0.000 0.287 3 R C -1.403 175.194 176.300 0.496 0.000 1.077 3 R CA 0.658 57.043 56.100 0.475 0.000 1.034 3 R CB 1.400 31.902 30.300 0.337 0.000 0.993 3 R HN 0.086 8.494 8.270 0.383 0.092 0.459 4 V N 1.940 122.099 119.914 0.409 0.000 2.851 4 V HA 0.813 5.233 4.120 0.035 -0.280 0.307 4 V C -2.051 174.012 176.094 -0.053 0.000 1.129 4 V CA -1.939 60.437 62.300 0.126 0.000 0.932 4 V CB 4.051 35.956 31.823 0.137 0.000 1.024 4 V HN -0.065 8.411 8.190 0.476 0.000 0.426 5 L N 5.783 126.793 121.223 -0.355 0.000 2.316 5 L HA 0.484 4.704 4.340 -0.200 0.000 0.280 5 L C -2.003 174.758 176.870 -0.183 0.000 1.006 5 L CA -1.310 53.315 54.840 -0.357 0.000 0.836 5 L CB 2.460 44.075 42.059 -0.739 0.000 1.221 5 L HN -0.031 7.962 8.230 -0.395 0.000 0.418 6 V N 8.583 128.450 119.914 -0.078 0.000 2.348 6 V HA 0.173 4.419 4.120 -0.054 -0.158 0.270 6 V C -0.943 175.117 176.094 -0.056 0.000 1.037 6 V CA -0.595 61.678 62.300 -0.045 0.000 0.872 6 V CB 0.079 31.906 31.823 0.006 0.000 1.002 6 V HN 0.434 8.492 8.190 -0.042 0.106 0.464 7 V N 8.596 128.460 119.914 -0.084 0.000 2.348 7 V HA 0.064 4.229 4.120 -0.091 -0.099 0.270 7 V C -1.700 174.354 176.094 -0.067 0.000 1.037 7 V CA -0.296 61.942 62.300 -0.103 0.000 0.872 7 V CB 0.159 31.867 31.823 -0.191 0.000 1.002 7 V HN 1.179 9.197 8.190 -0.091 0.118 0.464 8 D N 6.654 127.029 120.400 -0.042 0.000 2.871 8 D HA 0.271 5.052 4.640 -0.014 -0.149 0.209 8 D C -0.574 175.721 176.300 -0.009 0.000 1.292 8 D CA 0.104 54.099 54.000 -0.008 0.000 0.869 8 D CB 3.955 44.777 40.800 0.036 0.000 1.663 8 D HN -0.091 8.252 8.370 -0.045 0.000 0.557 9 D N 0.954 121.343 120.400 -0.018 0.000 2.390 9 D HA -0.253 4.367 4.640 -0.032 0.000 0.235 9 D C -0.459 175.854 176.300 0.021 0.000 1.040 9 D CA 1.626 55.613 54.000 -0.021 0.000 0.923 9 D CB 0.234 40.994 40.800 -0.067 0.000 0.886 9 D HN 0.444 8.798 8.370 -0.026 0.000 0.532 10 E N -0.609 119.617 120.200 0.042 0.000 2.167 10 E HA 0.149 4.528 4.350 0.049 0.000 0.247 10 E C -0.199 176.421 176.600 0.034 0.000 0.961 10 E CA -2.130 54.300 56.400 0.050 0.000 0.797 10 E CB -0.324 29.418 29.700 0.069 0.000 1.182 10 E HN -0.358 7.893 8.360 0.042 0.134 0.437 11 E N 4.612 124.826 120.200 0.023 0.000 2.267 11 E HA -0.293 4.067 4.350 0.017 0.000 0.197 11 E C 1.700 178.310 176.600 0.017 0.000 0.998 11 E CA 2.813 59.224 56.400 0.017 0.000 0.830 11 E CB -0.197 29.511 29.700 0.013 0.000 0.751 11 E HN 0.312 8.684 8.360 0.022 0.000 0.491 12 S N 0.015 115.726 115.700 0.019 0.000 2.368 12 S HA -0.265 4.210 4.470 0.009 0.000 0.224 12 S C 1.810 176.421 174.600 0.018 0.000 1.029 12 S CA 2.758 60.967 58.200 0.014 0.000 0.988 12 S CB -0.107 63.100 63.200 0.012 0.000 0.838 12 S HN -0.483 7.795 8.310 0.023 0.045 0.462 13 I N 1.318 121.908 120.570 0.033 0.000 2.206 13 I HA -0.229 3.974 4.170 0.055 0.000 0.239 13 I C 1.705 177.850 176.117 0.047 0.000 1.078 13 I CA 1.956 63.292 61.300 0.059 0.000 1.367 13 I CB -0.587 37.472 38.000 0.098 0.000 1.078 13 I HN -0.465 7.675 8.210 0.036 0.092 0.413 14 T N 0.190 114.769 114.554 0.042 0.000 2.760 14 T HA -0.470 3.894 4.350 0.024 0.000 0.269 14 T C 2.122 176.825 174.700 0.006 0.000 1.047 14 T CA 4.500 66.615 62.100 0.024 0.000 1.139 14 T CB -0.917 67.964 68.868 0.022 0.000 0.855 14 T HN -0.296 7.972 8.240 0.046 0.000 0.471 15 S N 0.885 116.588 115.700 0.005 0.000 2.368 15 S HA -0.323 4.147 4.470 0.000 0.000 0.225 15 S C 2.098 176.683 174.600 -0.025 0.000 1.030 15 S CA 2.864 61.061 58.200 -0.004 0.000 0.999 15 S CB -0.464 62.735 63.200 -0.001 0.000 0.844 15 S HN -0.300 7.996 8.310 0.012 0.021 0.459 16 S N 2.058 117.737 115.700 -0.034 0.000 2.345 16 S HA -0.196 4.234 4.470 -0.066 0.000 0.219 16 S C 2.022 176.533 174.600 -0.148 0.000 1.031 16 S CA 2.923 61.081 58.200 -0.070 0.000 0.984 16 S CB -0.111 63.059 63.200 -0.050 0.000 0.874 16 S HN -0.490 7.712 8.310 -0.015 0.099 0.451 17 L N 0.207 121.328 121.223 -0.171 0.000 2.261 17 L HA -0.276 3.684 4.340 -0.633 0.000 0.216 17 L C 2.053 178.820 176.870 -0.172 0.000 1.114 17 L CA 2.367 57.006 54.840 -0.334 0.000 0.777 17 L CB -0.925 40.994 42.059 -0.234 0.000 0.910 17 L HN 0.005 8.182 8.230 -0.088 0.000 0.440 18 S N -0.638 115.025 115.700 -0.062 0.000 2.436 18 S HA -0.229 4.275 4.470 0.056 0.000 0.228 18 S C 1.491 176.085 174.600 -0.009 0.000 1.014 18 S CA 2.963 61.168 58.200 0.008 0.000 0.950 18 S CB -0.330 62.881 63.200 0.019 0.000 0.784 18 S HN -0.003 8.133 8.310 -0.061 0.138 0.504 19 A N 2.423 125.210 122.820 -0.055 0.000 1.898 19 A HA -0.245 4.053 4.320 -0.037 0.000 0.216 19 A C 1.725 179.271 177.584 -0.063 0.000 1.181 19 A CA 3.040 55.044 52.037 -0.056 0.000 0.620 19 A CB -0.596 18.365 19.000 -0.064 0.000 0.819 19 A HN -0.196 7.759 8.150 -0.078 0.148 0.442 20 I N -3.360 117.144 120.570 -0.109 0.000 2.439 20 I HA -0.287 3.855 4.170 -0.047 0.000 0.251 20 I C 1.747 177.930 176.117 0.109 0.000 1.139 20 I CA 0.777 62.042 61.300 -0.058 0.000 1.438 20 I CB -1.585 36.268 38.000 -0.246 0.000 1.085 20 I HN -0.667 7.430 8.210 -0.188 0.000 0.427 21 L N 0.533 121.885 121.223 0.215 0.000 2.027 21 L HA -0.363 4.249 4.340 0.454 0.000 0.206 21 L C 1.654 178.535 176.870 0.018 0.000 1.074 21 L CA 3.709 58.739 54.840 0.317 0.000 0.745 21 L CB -0.191 42.108 42.059 0.399 0.000 0.898 21 L HN -0.452 7.842 8.230 0.106 0.000 0.433 22 E N -2.043 118.154 120.200 -0.005 0.000 2.268 22 E HA -0.243 4.316 4.350 -0.103 -0.271 0.195 22 E C 3.028 179.535 176.600 -0.155 0.000 0.995 22 E CA 2.465 58.815 56.400 -0.082 0.000 0.836 22 E CB -0.316 29.359 29.700 -0.041 0.000 0.763 22 E HN -0.311 8.066 8.360 0.029 0.000 0.491 23 E N 0.143 120.256 120.200 -0.145 0.000 2.106 23 E HA -0.195 4.080 4.350 -0.124 0.000 0.192 23 E C 1.496 177.947 176.600 -0.248 0.000 0.984 23 E CA 2.378 58.687 56.400 -0.151 0.000 0.806 23 E CB -0.154 29.487 29.700 -0.098 0.000 0.750 23 E HN -0.597 7.562 8.360 -0.099 0.142 0.458 24 E N -2.899 117.032 120.200 -0.449 0.000 2.511 24 E HA -0.074 4.021 4.350 -0.425 0.000 0.196 24 E C 0.128 176.290 176.600 -0.730 0.000 1.066 24 E CA -0.413 55.558 56.400 -0.715 0.000 0.871 24 E CB -0.121 28.800 29.700 -1.298 0.000 0.863 24 E HN -0.575 7.523 8.360 -0.436 0.000 0.520 25 G N -2.213 106.307 108.800 -0.467 0.000 2.195 25 G HA2 -0.422 3.402 3.960 -0.227 0.000 0.246 25 G HA3 -0.422 3.431 3.960 -0.179 0.000 0.246 25 G C -0.178 174.604 174.900 -0.196 0.000 0.984 25 G CA 0.179 45.121 45.100 -0.262 0.000 0.633 25 G HN -0.464 7.367 8.290 -0.396 0.222 0.525 26 Y N -1.406 118.793 120.300 -0.168 0.000 2.258 26 Y HA -0.048 4.564 4.550 -0.076 -0.107 0.345 26 Y C 0.119 175.865 175.900 -0.256 0.000 1.303 26 Y CA -2.248 55.780 58.100 -0.120 0.000 1.537 26 Y CB 0.347 38.820 38.460 0.021 0.000 1.383 26 Y HN -0.659 7.114 8.280 -0.713 0.079 0.606 27 H N -0.589 118.649 119.070 0.280 0.000 2.632 27 H HA 0.397 5.053 4.556 0.165 0.000 0.258 27 H C -2.087 173.369 175.328 0.213 0.000 1.278 27 H CA -2.276 53.896 56.048 0.206 0.000 1.352 27 H CB 0.114 29.989 29.762 0.188 0.000 1.418 27 H HN 0.246 8.825 8.280 0.498 0.000 0.513 28 P HA 0.053 4.695 4.420 0.187 -0.110 0.271 28 P C -1.258 176.135 177.300 0.154 0.000 1.216 28 P CA -0.239 62.972 63.100 0.185 0.000 0.776 28 P CB 0.904 32.689 31.700 0.142 0.000 0.881 29 D N -0.042 120.422 120.400 0.106 0.000 2.523 29 D HA 0.318 5.018 4.640 0.100 0.000 0.236 29 D C -0.996 175.324 176.300 0.034 0.000 1.094 29 D CA -0.933 53.116 54.000 0.083 0.000 0.942 29 D CB 4.429 45.285 40.800 0.094 0.000 1.447 29 D HN -0.197 8.221 8.370 0.080 0.000 0.479 30 T N -2.492 112.080 114.554 0.030 0.000 2.876 30 T HA 0.914 5.506 4.350 -0.001 -0.243 0.289 30 T C -1.469 173.229 174.700 -0.004 0.000 1.014 30 T CA -1.916 60.189 62.100 0.009 0.000 0.986 30 T CB 2.773 71.651 68.868 0.016 0.000 1.021 30 T HN 0.041 8.309 8.240 0.047 0.000 0.458 31 A N 4.494 127.298 122.820 -0.027 0.000 2.456 31 A HA 0.325 4.630 4.320 -0.025 0.000 0.288 31 A C -1.193 176.357 177.584 -0.057 0.000 1.042 31 A CA -0.398 51.614 52.037 -0.041 0.000 0.738 31 A CB 2.336 21.297 19.000 -0.064 0.000 1.266 31 A HN -0.066 8.066 8.150 -0.031 0.000 0.407 32 K N 2.164 122.535 120.400 -0.048 0.000 2.400 32 K HA -0.070 4.215 4.320 -0.059 0.000 0.194 32 K C -1.290 175.260 176.600 -0.082 0.000 1.033 32 K CA 0.920 57.173 56.287 -0.058 0.000 1.021 32 K CB 0.445 32.921 32.500 -0.040 0.000 0.808 32 K HN 0.318 8.547 8.250 -0.035 0.000 0.505 33 T N -4.185 110.319 114.554 -0.084 0.000 2.952 33 T HA 0.165 4.448 4.350 -0.112 0.000 0.305 33 T C -0.153 174.477 174.700 -0.118 0.000 1.064 33 T CA -1.664 60.378 62.100 -0.096 0.000 1.008 33 T CB 3.376 72.204 68.868 -0.066 0.000 1.078 33 T HN -0.794 7.352 8.240 -0.071 0.052 0.459 34 L N 3.438 124.569 121.223 -0.154 0.000 2.005 34 L HA -0.304 3.831 4.340 -0.341 0.000 0.207 34 L C 1.492 178.342 176.870 -0.034 0.000 1.072 34 L CA 3.190 57.904 54.840 -0.210 0.000 0.744 34 L CB -1.404 40.507 42.059 -0.247 0.000 0.895 34 L HN 0.625 8.770 8.230 -0.142 0.000 0.433 35 R N -2.588 117.902 120.500 -0.017 0.000 2.140 35 R HA -0.349 4.188 4.340 -0.048 -0.226 0.250 35 R C 2.065 178.350 176.300 -0.024 0.000 1.150 35 R CA 2.618 58.700 56.100 -0.030 0.000 0.966 35 R CB -1.359 28.918 30.300 -0.037 0.000 0.869 35 R HN 0.074 8.327 8.270 -0.029 0.000 0.445 36 E N -0.725 119.463 120.200 -0.019 0.000 2.106 36 E HA -0.244 4.108 4.350 0.004 0.000 0.192 36 E C 1.309 177.926 176.600 0.029 0.000 0.984 36 E CA 2.504 58.904 56.400 -0.000 0.000 0.806 36 E CB -0.853 28.843 29.700 -0.008 0.000 0.750 36 E HN 0.008 8.337 8.360 -0.034 0.011 0.458 37 A N -1.405 121.427 122.820 0.020 0.000 2.066 37 A HA -0.130 4.236 4.320 0.076 0.000 0.218 37 A C 2.476 180.167 177.584 0.180 0.000 1.157 37 A CA 2.657 54.734 52.037 0.068 0.000 0.670 37 A CB -0.801 18.185 19.000 -0.023 0.000 0.804 37 A HN -0.022 8.010 8.150 -0.022 0.105 0.453 38 E N -1.044 119.231 120.200 0.125 0.000 2.076 38 E HA -0.330 4.170 4.350 0.251 0.000 0.190 38 E C 2.170 178.839 176.600 0.115 0.000 0.979 38 E CA 2.737 59.165 56.400 0.047 0.000 0.807 38 E CB -0.145 29.291 29.700 -0.439 0.000 0.761 38 E HN 0.046 8.286 8.360 0.060 0.156 0.454 39 K N -0.451 119.986 120.400 0.061 0.000 2.032 39 K HA -0.323 4.032 4.320 0.058 0.000 0.209 39 K C 1.725 178.389 176.600 0.107 0.000 1.048 39 K CA 2.931 59.258 56.287 0.067 0.000 0.927 39 K CB 0.008 32.532 32.500 0.040 0.000 0.712 39 K HN -0.589 7.680 8.250 0.031 0.000 0.441 40 K N -3.984 116.496 120.400 0.134 0.000 2.103 40 K HA -0.150 4.401 4.320 0.117 -0.160 0.204 40 K C 2.844 179.580 176.600 0.226 0.000 1.052 40 K CA 2.278 58.663 56.287 0.163 0.000 0.945 40 K CB -0.094 32.525 32.500 0.198 0.000 0.722 40 K HN -0.752 7.574 8.250 0.126 0.000 0.443 41 I N 0.733 121.483 120.570 0.299 0.000 2.335 41 I HA -0.412 4.049 4.170 0.485 0.000 0.251 41 I C 0.311 176.557 176.117 0.215 0.000 1.129 41 I CA 3.038 64.554 61.300 0.359 0.000 1.402 41 I CB 0.101 38.365 38.000 0.440 0.000 1.069 41 I HN -0.386 7.920 8.210 0.276 0.070 0.424 42 K N -5.035 115.476 120.400 0.186 0.000 2.358 42 K HA 0.013 4.358 4.320 0.042 0.000 0.197 42 K C -0.025 176.602 176.600 0.045 0.000 1.025 42 K CA 0.245 56.589 56.287 0.095 0.000 1.104 42 K CB 0.255 32.836 32.500 0.135 0.000 0.855 42 K HN -0.677 7.675 8.250 0.214 0.026 0.531 43 E N -0.454 119.779 120.200 0.056 0.000 2.498 43 E HA 0.002 4.362 4.350 0.017 0.000 0.203 43 E C -0.607 175.991 176.600 -0.004 0.000 1.013 43 E CA 0.305 56.721 56.400 0.027 0.000 0.927 43 E CB 0.718 30.441 29.700 0.039 0.000 1.012 43 E HN -0.143 8.049 8.360 0.096 0.225 0.482 44 L N -5.350 115.858 121.223 -0.025 0.000 2.720 44 L HA 0.364 4.669 4.340 -0.059 0.000 0.261 44 L C -2.208 174.597 176.870 -0.108 0.000 1.046 44 L CA -0.647 54.137 54.840 -0.093 0.000 0.886 44 L CB 2.396 44.330 42.059 -0.209 0.000 1.493 44 L HN -0.652 7.519 8.230 0.005 0.062 0.407 45 F N 0.185 119.990 119.950 -0.242 0.000 2.405 45 F HA 0.216 4.687 4.527 -0.093 0.000 0.355 45 F C -1.262 174.366 175.800 -0.286 0.000 1.121 45 F CA -0.565 57.327 58.000 -0.180 0.000 1.112 45 F CB 0.864 39.789 39.000 -0.125 0.000 1.126 45 F HN -0.192 8.097 8.300 -0.019 0.000 0.481 46 F N 7.781 127.886 119.950 0.260 0.000 2.499 46 F HA 0.364 4.980 4.527 0.150 0.000 0.333 46 F C -1.847 173.996 175.800 0.072 0.000 1.138 46 F CA -3.819 54.267 58.000 0.143 0.000 0.945 46 F CB 2.536 41.568 39.000 0.053 0.000 1.181 46 F HN 0.206 8.600 8.300 0.157 0.000 0.435 47 P HA -0.052 4.180 4.420 -0.314 0.000 0.214 47 P C -1.337 175.688 177.300 -0.459 0.000 1.162 47 P CA 1.274 64.193 63.100 -0.302 0.000 0.874 47 P CB 0.873 32.269 31.700 -0.506 0.000 0.784 48 V N -8.542 111.141 119.914 -0.385 0.000 2.709 48 V HA 1.040 5.199 4.120 -0.303 -0.221 0.308 48 V C -2.091 173.899 176.094 -0.173 0.000 1.062 48 V CA -2.565 59.536 62.300 -0.332 0.000 0.901 48 V CB 3.183 34.724 31.823 -0.469 0.000 1.003 48 V HN -0.927 7.144 8.190 -0.200 0.000 0.425 49 I N 3.881 124.361 120.570 -0.150 0.000 2.730 49 I HA 0.637 4.675 4.170 -0.221 0.000 0.298 49 I C -1.305 174.758 176.117 -0.090 0.000 1.089 49 I CA -1.618 59.580 61.300 -0.170 0.000 1.041 49 I CB 4.205 42.086 38.000 -0.198 0.000 1.235 49 I HN 0.519 8.655 8.210 -0.123 0.000 0.423 50 V N 4.588 124.448 119.914 -0.090 0.000 2.384 50 V HA 0.321 4.547 4.120 -0.032 -0.125 0.287 50 V C -1.995 174.061 176.094 -0.064 0.000 1.020 50 V CA -0.996 61.273 62.300 -0.051 0.000 0.850 50 V CB 1.668 33.472 31.823 -0.031 0.000 0.987 50 V HN 0.873 8.869 8.190 -0.125 0.119 0.436 51 L N 8.329 129.522 121.223 -0.048 0.000 2.446 51 L HA 0.660 4.936 4.340 -0.107 0.000 0.268 51 L C -2.077 174.769 176.870 -0.041 0.000 0.975 51 L CA -1.600 53.190 54.840 -0.084 0.000 0.848 51 L CB 3.262 45.234 42.059 -0.146 0.000 1.225 51 L HN 0.800 9.017 8.230 -0.021 0.000 0.410 52 D N 5.897 126.281 120.400 -0.027 0.000 2.371 52 D HA 0.185 5.046 4.640 -0.012 -0.227 0.242 52 D C 0.361 176.686 176.300 0.043 0.000 1.218 52 D CA -0.710 53.296 54.000 0.010 0.000 0.945 52 D CB 1.337 42.166 40.800 0.049 0.000 1.137 52 D HN -0.237 8.111 8.370 -0.036 0.000 0.464 53 V N -1.381 118.597 119.914 0.106 0.000 2.379 53 V HA -0.150 4.135 4.120 0.151 -0.074 0.243 53 V C 0.421 176.678 176.094 0.272 0.000 1.035 53 V CA 2.524 64.940 62.300 0.194 0.000 1.035 53 V CB 0.637 32.627 31.823 0.278 0.000 0.673 53 V HN 0.455 8.595 8.190 0.079 0.098 0.457 54 W N 1.298 122.658 121.300 0.101 0.000 2.315 54 W HA -0.211 4.584 4.660 0.225 0.000 0.482 54 W C -2.214 174.337 176.519 0.052 0.000 0.955 54 W CA 0.314 57.743 57.345 0.142 0.000 1.803 54 W CB -1.355 28.166 29.460 0.100 0.000 1.718 54 W HN -0.369 8.043 8.180 0.387 0.000 0.332 55 M N 5.851 125.316 119.600 -0.226 0.000 2.456 55 M HA 0.376 4.673 4.480 -0.305 0.000 0.324 55 M C -2.005 174.038 176.300 -0.428 0.000 1.124 55 M CA -3.592 51.528 55.300 -0.301 0.000 0.959 55 M CB 1.702 34.203 32.600 -0.166 0.000 1.692 55 M HN -0.152 8.057 8.290 -0.100 0.022 0.444 56 P HA -0.066 4.113 4.420 -0.402 0.000 0.214 56 P C 0.133 177.311 177.300 -0.203 0.000 1.162 56 P CA 1.498 64.407 63.100 -0.318 0.000 0.874 56 P CB 0.238 31.801 31.700 -0.229 0.000 0.784 57 D N 0.745 121.055 120.400 -0.151 0.000 2.084 57 D HA -0.178 4.412 4.640 -0.084 0.000 0.194 57 D C 0.093 176.349 176.300 -0.072 0.000 0.990 57 D CA 0.975 54.919 54.000 -0.094 0.000 0.826 57 D CB 0.870 41.626 40.800 -0.073 0.000 0.971 57 D HN 0.182 8.456 8.370 -0.160 0.000 0.453 58 G N -1.642 107.116 108.800 -0.069 0.000 2.616 58 G HA2 -0.118 3.821 3.960 -0.034 0.000 0.294 58 G HA3 -0.118 3.851 3.960 0.015 0.000 0.294 58 G C -2.323 172.576 174.900 -0.001 0.000 1.489 58 G CA -0.651 44.437 45.100 -0.021 0.000 0.836 58 G HN -0.612 7.620 8.290 -0.097 0.000 0.527 59 D N -0.569 119.853 120.400 0.037 0.000 2.383 59 D HA -0.245 4.633 4.640 0.075 -0.192 0.233 59 D C 1.385 177.751 176.300 0.109 0.000 1.233 59 D CA 1.337 55.386 54.000 0.082 0.000 0.881 59 D CB 0.783 41.650 40.800 0.112 0.000 1.212 59 D HN -0.091 8.300 8.370 0.035 0.000 0.467 60 G N -1.180 107.691 108.800 0.119 0.000 2.492 60 G HA2 -0.060 3.977 3.960 0.129 0.000 0.214 60 G HA3 -0.060 4.075 3.960 0.090 -0.121 0.214 60 G C 1.027 176.061 174.900 0.222 0.000 1.147 60 G CA 1.069 46.252 45.100 0.138 0.000 0.809 60 G HN 0.249 8.616 8.290 0.129 0.000 0.533 61 V N 0.438 120.468 119.914 0.193 0.000 2.282 61 V HA -0.518 3.718 4.120 0.194 0.000 0.249 61 V C 1.199 177.397 176.094 0.173 0.000 1.057 61 V CA 3.637 66.048 62.300 0.186 0.000 1.032 61 V CB -0.068 31.856 31.823 0.169 0.000 0.645 61 V HN -0.254 8.045 8.190 0.182 0.000 0.447 62 N N -2.323 116.476 118.700 0.166 0.000 2.331 62 N HA -0.191 4.615 4.740 0.109 0.000 0.180 62 N C 2.106 177.718 175.510 0.169 0.000 1.019 62 N CA 2.433 55.565 53.050 0.137 0.000 0.881 62 N CB -0.351 38.202 38.487 0.110 0.000 0.972 62 N HN -0.172 8.303 8.380 0.163 0.002 0.435 63 F N 2.191 122.192 119.950 0.084 0.000 2.216 63 F HA -0.320 4.270 4.527 0.105 0.000 0.300 63 F C 1.423 177.327 175.800 0.173 0.000 1.085 63 F CA 2.941 61.009 58.000 0.114 0.000 1.326 63 F CB 0.086 39.139 39.000 0.088 0.000 1.027 63 F HN -0.916 7.446 8.300 0.345 0.145 0.497 64 I N -1.186 119.526 120.570 0.237 0.000 2.151 64 I HA -0.686 3.582 4.170 0.164 0.000 0.243 64 I C 1.162 177.273 176.117 -0.011 0.000 1.080 64 I CA 4.514 65.888 61.300 0.124 0.000 1.339 64 I CB -0.508 37.568 38.000 0.127 0.000 1.039 64 I HN -0.430 7.936 8.210 0.292 0.020 0.409 65 D N -0.819 119.585 120.400 0.006 0.000 2.191 65 D HA -0.410 4.218 4.640 -0.020 0.000 0.190 65 D C 1.850 178.109 176.300 -0.068 0.000 1.007 65 D CA 3.754 57.742 54.000 -0.020 0.000 0.865 65 D CB -0.185 40.619 40.800 0.007 0.000 0.929 65 D HN -0.469 7.928 8.370 0.049 0.002 0.447 66 F N -1.184 118.607 119.950 -0.265 0.000 2.102 66 F HA -0.295 4.100 4.527 -0.220 0.000 0.298 66 F C 1.215 176.860 175.800 -0.258 0.000 1.105 66 F CA 3.188 60.999 58.000 -0.315 0.000 1.239 66 F CB -0.140 38.533 39.000 -0.545 0.000 0.991 66 F HN -0.704 7.565 8.300 -0.047 0.003 0.474 67 I N -0.189 119.924 120.570 -0.761 0.000 2.127 67 I HA -0.635 2.855 4.170 -1.135 0.000 0.241 67 I C 1.781 177.643 176.117 -0.426 0.000 1.075 67 I CA 3.760 64.641 61.300 -0.699 0.000 1.334 67 I CB -0.213 37.654 38.000 -0.221 0.000 1.040 67 I HN -0.934 6.975 8.210 -0.378 0.075 0.405 68 K N -3.576 116.681 120.400 -0.239 0.000 2.442 68 K HA -0.241 4.000 4.320 -0.132 0.000 0.198 68 K C 1.456 177.957 176.600 -0.166 0.000 1.044 68 K CA 1.674 57.871 56.287 -0.151 0.000 0.948 68 K CB -0.718 31.736 32.500 -0.077 0.000 0.762 68 K HN -0.000 8.032 8.250 -0.188 0.105 0.472 69 E N -1.078 118.981 120.200 -0.235 0.000 2.127 69 E HA -0.120 4.153 4.350 -0.128 0.000 0.191 69 E C 0.888 177.357 176.600 -0.217 0.000 0.964 69 E CA 1.363 57.651 56.400 -0.185 0.000 0.832 69 E CB 0.826 30.440 29.700 -0.143 0.000 0.790 69 E HN -0.332 7.617 8.360 -0.327 0.215 0.465 70 N N -2.165 116.316 118.700 -0.366 0.000 2.338 70 N HA 0.061 4.673 4.740 -0.213 0.000 0.251 70 N C -0.907 174.413 175.510 -0.318 0.000 1.199 70 N CA -0.068 52.792 53.050 -0.318 0.000 0.879 70 N CB 1.018 39.298 38.487 -0.345 0.000 1.159 70 N HN -0.430 7.533 8.380 -0.553 0.085 0.514 71 S N -2.065 113.468 115.700 -0.278 0.000 2.930 71 S HA 0.326 4.678 4.470 -0.198 0.000 0.138 71 S C -2.026 172.485 174.600 -0.148 0.000 0.769 71 S CA -1.364 56.704 58.200 -0.219 0.000 0.888 71 S CB 0.598 63.650 63.200 -0.246 0.000 1.618 71 S HN -0.383 7.696 8.310 -0.260 0.075 0.551 72 P HA -0.016 4.366 4.420 -0.064 0.000 0.216 72 P C 0.239 177.528 177.300 -0.018 0.000 1.153 72 P CA 1.740 64.805 63.100 -0.059 0.000 0.844 72 P CB 0.230 31.902 31.700 -0.047 0.000 0.787 73 D N -5.364 115.042 120.400 0.010 0.000 2.348 73 D HA -0.161 4.523 4.640 0.074 0.000 0.216 73 D C 0.022 176.393 176.300 0.119 0.000 0.970 73 D CA 1.073 55.127 54.000 0.090 0.000 0.889 73 D CB -1.002 39.891 40.800 0.155 0.000 0.912 73 D HN 0.193 8.558 8.370 -0.008 0.000 0.524 74 S N -0.573 115.137 115.700 0.017 0.000 2.585 74 S HA -0.094 4.346 4.470 -0.049 0.000 0.273 74 S C -1.089 173.488 174.600 -0.040 0.000 1.339 74 S CA 1.003 59.183 58.200 -0.034 0.000 1.028 74 S CB 1.328 64.486 63.200 -0.070 0.000 0.906 74 S HN -0.965 7.147 8.310 -0.023 0.184 0.528 75 V N 0.187 120.044 119.914 -0.094 0.000 2.531 75 V HA 0.264 4.372 4.120 -0.021 0.000 0.301 75 V C -1.794 174.268 176.094 -0.054 0.000 1.034 75 V CA -1.134 61.122 62.300 -0.074 0.000 0.865 75 V CB 1.223 32.950 31.823 -0.160 0.000 0.995 75 V HN -0.204 7.891 8.190 -0.158 0.000 0.424 76 V N 5.487 125.414 119.914 0.023 0.000 2.769 76 V HA 0.953 5.302 4.120 0.001 -0.229 0.312 76 V C -0.908 175.235 176.094 0.082 0.000 1.061 76 V CA -2.634 59.691 62.300 0.041 0.000 0.931 76 V CB 3.553 35.425 31.823 0.081 0.000 1.010 76 V HN -0.354 7.867 8.190 0.052 0.000 0.433 77 I N 5.169 125.772 120.570 0.055 0.000 2.354 77 I HA 0.209 4.436 4.170 0.094 0.000 0.292 77 I C -1.395 174.734 176.117 0.020 0.000 0.989 77 I CA -0.956 60.378 61.300 0.056 0.000 1.188 77 I CB 2.188 40.208 38.000 0.033 0.000 1.342 77 I HN 0.767 8.989 8.210 0.021 0.000 0.457 78 V N 8.081 128.003 119.914 0.013 0.000 2.394 78 V HA 0.464 4.805 4.120 -0.022 -0.234 0.282 78 V C -0.997 174.893 176.094 -0.340 0.000 1.031 78 V CA -1.302 60.968 62.300 -0.052 0.000 0.881 78 V CB 0.912 32.796 31.823 0.102 0.000 0.982 78 V HN -0.150 8.074 8.190 0.057 0.000 0.451 79 I N 0.971 121.375 120.570 -0.278 0.000 2.647 79 I HA 0.816 4.673 4.170 -0.694 -0.104 0.295 79 I C -1.683 174.287 176.117 -0.245 0.000 1.078 79 I CA -2.150 58.937 61.300 -0.356 0.000 1.048 79 I CB 4.104 42.088 38.000 -0.026 0.000 1.239 79 I HN -0.279 7.855 8.210 -0.127 0.000 0.421 80 T N 3.157 117.536 114.554 -0.292 0.000 2.982 80 T HA 0.424 4.704 4.350 -0.116 0.000 0.321 80 T C -0.529 174.060 174.700 -0.186 0.000 1.229 80 T CA -1.746 60.274 62.100 -0.134 0.000 1.044 80 T CB 3.093 72.014 68.868 0.089 0.000 1.184 80 T HN -0.246 7.731 8.240 -0.439 0.000 0.477 81 G N 4.692 113.273 108.800 -0.364 0.000 2.603 81 G HA2 -0.020 3.862 3.960 -0.249 0.000 0.214 81 G HA3 -0.020 3.694 3.960 -0.408 0.000 0.214 81 G C 0.984 175.715 174.900 -0.281 0.000 1.140 81 G CA 0.540 45.431 45.100 -0.347 0.000 0.800 81 G HN 0.549 8.536 8.290 -0.505 0.000 0.533 82 H N 1.013 120.044 119.070 -0.065 0.000 2.456 82 H HA -0.190 4.305 4.556 -0.102 0.000 0.296 82 H C 0.574 175.906 175.328 0.007 0.000 1.079 82 H CA 0.853 56.868 56.048 -0.055 0.000 1.322 82 H CB -0.071 29.670 29.762 -0.036 0.000 1.388 82 H HN -0.810 6.961 8.280 -0.795 0.032 0.538 83 G N -0.915 107.982 108.800 0.160 0.000 2.892 83 G HA2 -0.226 3.876 3.960 0.237 0.000 0.686 83 G HA3 -0.226 3.795 3.960 0.102 0.000 0.686 83 G C -1.668 173.312 174.900 0.133 0.000 1.244 83 G CA 0.256 45.453 45.100 0.162 0.000 0.947 83 G HN -0.411 7.943 8.290 0.149 0.025 0.584 84 S N 1.128 116.880 115.700 0.087 0.000 2.635 84 S HA -0.079 4.391 4.470 0.000 0.000 0.327 84 S C -0.802 173.720 174.600 -0.130 0.000 0.917 84 S CA -1.102 57.097 58.200 -0.002 0.000 0.827 84 S CB 1.391 64.610 63.200 0.032 0.000 1.065 84 S HN -0.403 7.972 8.310 0.108 0.000 0.474 85 V N 3.720 123.568 119.914 -0.110 0.000 2.358 85 V HA -0.358 3.633 4.120 -0.215 0.000 0.246 85 V C 0.226 176.221 176.094 -0.165 0.000 1.047 85 V CA 2.489 64.697 62.300 -0.154 0.000 1.035 85 V CB 0.194 31.965 31.823 -0.087 0.000 0.658 85 V HN 0.608 8.762 8.190 -0.061 0.000 0.452 86 D N -1.118 119.220 120.400 -0.103 0.000 2.087 86 D HA -0.233 4.363 4.640 -0.073 0.000 0.192 86 D C 2.134 178.376 176.300 -0.097 0.000 0.993 86 D CA 3.601 57.554 54.000 -0.079 0.000 0.828 86 D CB -1.490 39.285 40.800 -0.041 0.000 0.968 86 D HN 0.287 8.611 8.370 -0.076 0.000 0.448 87 T N 0.931 115.429 114.554 -0.092 0.000 2.881 87 T HA -0.270 4.066 4.350 -0.022 0.000 0.270 87 T C 1.428 176.013 174.700 -0.192 0.000 1.068 87 T CA 3.183 65.245 62.100 -0.065 0.000 1.131 87 T CB -0.511 68.374 68.868 0.028 0.000 0.871 87 T HN -0.092 8.104 8.240 -0.074 0.000 0.479 88 A N 1.824 124.352 122.820 -0.487 0.000 1.858 88 A HA -0.324 3.131 4.320 -1.442 0.000 0.216 88 A C 1.593 178.956 177.584 -0.368 0.000 1.190 88 A CA 2.969 54.442 52.037 -0.939 0.000 0.617 88 A CB -0.803 17.500 19.000 -1.162 0.000 0.827 88 A HN -0.513 7.263 8.150 -0.409 0.128 0.443 89 V N -1.006 118.773 119.914 -0.225 0.000 2.219 89 V HA -0.626 3.438 4.120 -0.094 0.000 0.248 89 V C 2.488 178.554 176.094 -0.046 0.000 1.053 89 V CA 4.232 66.470 62.300 -0.104 0.000 1.009 89 V CB 0.018 31.796 31.823 -0.075 0.000 0.636 89 V HN -0.072 7.975 8.190 -0.237 0.000 0.445 90 K N -1.425 118.955 120.400 -0.034 0.000 2.286 90 K HA -0.351 3.976 4.320 0.011 0.000 0.203 90 K C 1.775 178.400 176.600 0.041 0.000 1.045 90 K CA 3.010 59.301 56.287 0.007 0.000 0.935 90 K CB -0.965 31.543 32.500 0.012 0.000 0.737 90 K HN -0.546 7.672 8.250 -0.053 0.000 0.460 91 A N -2.720 120.130 122.820 0.049 0.000 2.123 91 A HA -0.033 4.373 4.320 0.143 0.000 0.214 91 A C 0.628 178.302 177.584 0.148 0.000 1.152 91 A CA 1.892 54.013 52.037 0.140 0.000 0.728 91 A CB -0.111 19.049 19.000 0.267 0.000 0.814 91 A HN -0.450 7.533 8.150 -0.011 0.159 0.464 92 I N -2.903 117.721 120.570 0.090 0.000 2.585 92 I HA -0.109 4.297 4.170 0.128 -0.159 0.254 92 I C 1.220 177.383 176.117 0.077 0.000 1.129 92 I CA 0.453 61.807 61.300 0.091 0.000 1.455 92 I CB -0.135 37.894 38.000 0.048 0.000 1.111 92 I HN 0.079 8.112 8.210 0.039 0.200 0.433 93 K N -3.147 117.286 120.400 0.055 0.000 2.366 93 K HA -0.144 4.206 4.320 0.049 0.000 0.198 93 K C 1.178 177.809 176.600 0.052 0.000 1.044 93 K CA 1.597 57.912 56.287 0.047 0.000 0.973 93 K CB -0.111 32.407 32.500 0.031 0.000 0.767 93 K HN -0.447 7.829 8.250 0.043 0.000 0.475 94 K N -1.536 118.903 120.400 0.065 0.000 1.975 94 K HA -0.159 4.192 4.320 0.051 0.000 0.210 94 K C 0.897 177.538 176.600 0.068 0.000 1.041 94 K CA 1.495 57.822 56.287 0.066 0.000 0.942 94 K CB 0.696 33.247 32.500 0.085 0.000 0.729 94 K HN -0.512 7.736 8.250 0.074 0.046 0.439 95 G N -4.964 103.891 108.800 0.092 0.000 4.657 95 G HA2 0.094 4.101 3.960 0.078 0.000 0.213 95 G HA3 0.094 4.101 3.960 0.079 0.000 0.213 95 G C -2.302 172.671 174.900 0.121 0.000 0.912 95 G CA 0.055 45.209 45.100 0.090 0.000 0.815 95 G HN -0.663 7.694 8.290 0.111 0.000 0.384 96 A N 0.415 123.321 122.820 0.145 0.000 2.252 96 A HA 0.803 5.530 4.320 0.160 -0.312 0.309 96 A C -0.677 177.022 177.584 0.192 0.000 1.285 96 A CA -2.581 49.558 52.037 0.169 0.000 0.900 96 A CB 1.334 20.455 19.000 0.202 0.000 1.157 96 A HN -0.691 7.541 8.150 0.137 0.000 0.536 97 Y N 6.552 126.889 120.300 0.062 0.000 2.314 97 Y HA -0.215 4.369 4.550 0.057 0.000 0.293 97 Y C -0.744 175.199 175.900 0.071 0.000 1.129 97 Y CA 1.783 59.916 58.100 0.056 0.000 1.201 97 Y CB 0.871 39.350 38.460 0.032 0.000 0.999 97 Y HN 0.341 8.783 8.280 0.269 0.000 0.541 98 E N -4.446 115.721 120.200 -0.056 0.000 2.372 98 E HA 0.099 4.368 4.350 -0.135 0.000 0.279 98 E C -2.603 174.039 176.600 0.070 0.000 0.946 98 E CA -0.717 55.617 56.400 -0.111 0.000 0.769 98 E CB 3.488 33.045 29.700 -0.238 0.000 1.230 98 E HN -0.702 7.695 8.360 0.093 0.018 0.442 99 F N 4.248 124.179 119.950 -0.033 0.000 2.375 99 F HA 0.744 5.513 4.527 0.040 -0.218 0.361 99 F C -1.155 174.667 175.800 0.036 0.000 1.117 99 F CA -1.409 56.602 58.000 0.018 0.000 1.037 99 F CB 1.680 40.690 39.000 0.017 0.000 1.192 99 F HN 0.103 8.504 8.300 0.168 0.000 0.452 100 L N 7.999 129.134 121.223 -0.147 0.000 2.385 100 L HA 0.352 4.754 4.340 0.105 0.000 0.273 100 L C -0.787 176.045 176.870 -0.064 0.000 0.990 100 L CA -1.329 53.525 54.840 0.023 0.000 0.821 100 L CB 3.377 45.529 42.059 0.155 0.000 1.279 100 L HN -0.112 7.900 8.230 -0.364 0.000 0.412 101 E N 2.800 123.001 120.200 0.002 0.000 2.563 101 E HA -0.201 4.312 4.350 -0.082 -0.212 0.260 101 E C 0.083 176.537 176.600 -0.243 0.000 1.391 101 E CA 0.662 57.012 56.400 -0.083 0.000 1.079 101 E CB 0.534 30.205 29.700 -0.049 0.000 0.984 101 E HN 0.233 8.637 8.360 0.074 0.000 0.563 102 K N -0.610 119.589 120.400 -0.335 0.000 1.978 102 K HA -0.111 3.928 4.320 -0.467 0.000 0.214 102 K C -1.594 174.333 176.600 -1.121 0.000 1.049 102 K CA 1.964 57.928 56.287 -0.538 0.000 0.939 102 K CB -1.752 30.521 32.500 -0.378 0.000 0.721 102 K HN 0.106 8.208 8.250 -0.247 0.000 0.441 103 P HA -0.009 3.973 4.420 -0.729 0.000 0.271 103 P C -1.868 175.112 177.300 -0.534 0.000 1.226 103 P CA 0.501 63.217 63.100 -0.640 0.000 0.765 103 P CB 0.006 31.535 31.700 -0.284 0.000 0.835 104 F N -0.159 119.781 119.950 -0.016 0.000 2.654 104 F HA 0.279 4.814 4.527 0.014 0.000 0.308 104 F C -1.669 174.136 175.800 0.008 0.000 1.108 104 F CA -2.617 55.390 58.000 0.011 0.000 0.957 104 F CB 0.952 39.977 39.000 0.042 0.000 1.309 104 F HN -0.443 7.698 8.300 -0.264 0.000 0.446 105 S N 1.042 116.909 115.700 0.279 0.000 2.593 105 S HA 0.414 4.966 4.470 0.136 0.000 0.297 105 S C 0.865 175.569 174.600 0.173 0.000 1.112 105 S CA -1.816 56.482 58.200 0.164 0.000 1.043 105 S CB 2.382 65.647 63.200 0.108 0.000 1.054 105 S HN 0.113 8.581 8.310 0.262 0.000 0.516 106 V N 5.246 125.226 119.914 0.110 0.000 2.527 106 V HA -0.476 3.835 4.120 0.317 0.000 0.255 106 V C 1.171 177.435 176.094 0.284 0.000 1.081 106 V CA 2.996 65.429 62.300 0.223 0.000 1.092 106 V CB 0.133 32.020 31.823 0.106 0.000 0.673 106 V HN 0.675 8.896 8.190 0.051 0.000 0.470 107 E N -0.055 120.242 120.200 0.162 0.000 2.031 107 E HA -0.294 4.121 4.350 0.109 0.000 0.193 107 E C 2.212 178.872 176.600 0.101 0.000 0.994 107 E CA 3.778 60.247 56.400 0.115 0.000 0.800 107 E CB -0.424 29.324 29.700 0.080 0.000 0.752 107 E HN 0.373 8.776 8.360 0.129 0.035 0.447 108 R N -1.184 119.386 120.500 0.116 0.000 2.161 108 R HA -0.134 4.220 4.340 0.025 0.000 0.213 108 R C 2.324 178.667 176.300 0.071 0.000 1.055 108 R CA 1.246 57.391 56.100 0.075 0.000 0.996 108 R CB -0.459 29.898 30.300 0.095 0.000 0.901 108 R HN -0.538 7.816 8.270 0.140 0.000 0.456 109 F N 1.393 121.323 119.950 -0.033 0.000 2.113 109 F HA -0.185 4.253 4.527 -0.149 0.000 0.297 109 F C 1.038 176.820 175.800 -0.030 0.000 1.103 109 F CA 2.941 60.878 58.000 -0.106 0.000 1.248 109 F CB 0.227 39.111 39.000 -0.195 0.000 0.999 109 F HN 0.361 8.661 8.300 0.302 0.181 0.475 110 L N -2.364 118.679 121.223 -0.299 0.000 2.093 110 L HA -0.227 3.642 4.340 -0.784 0.000 0.208 110 L C 1.273 178.044 176.870 -0.165 0.000 1.085 110 L CA 3.299 57.924 54.840 -0.357 0.000 0.755 110 L CB -1.006 41.089 42.059 0.060 0.000 0.904 110 L HN 0.264 8.534 8.230 0.277 0.126 0.435 111 L N -1.874 119.297 121.223 -0.088 0.000 2.131 111 L HA -0.302 4.041 4.340 0.005 0.000 0.210 111 L C 1.856 178.632 176.870 -0.157 0.000 1.092 111 L CA 3.238 58.019 54.840 -0.099 0.000 0.759 111 L CB -0.433 41.531 42.059 -0.157 0.000 0.903 111 L HN -0.620 7.581 8.230 -0.048 0.000 0.435 112 T N 1.392 115.856 114.554 -0.151 0.000 2.737 112 T HA -0.369 3.956 4.350 -0.041 0.000 0.265 112 T C 1.797 176.525 174.700 0.047 0.000 1.038 112 T CA 4.386 66.448 62.100 -0.062 0.000 1.144 112 T CB -0.392 68.419 68.868 -0.095 0.000 0.866 112 T HN -0.679 7.327 8.240 -0.183 0.125 0.434 113 I N 1.813 122.323 120.570 -0.100 0.000 2.113 113 I HA -0.444 3.717 4.170 -0.017 0.000 0.238 113 I C 1.397 177.567 176.117 0.088 0.000 1.070 113 I CA 2.630 63.896 61.300 -0.056 0.000 1.332 113 I CB -1.341 36.521 38.000 -0.229 0.000 1.044 113 I HN -0.673 7.373 8.210 -0.273 0.000 0.402 114 K N -0.560 119.892 120.400 0.087 0.000 2.107 114 K HA -0.495 3.866 4.320 0.068 0.000 0.211 114 K C 2.473 179.217 176.600 0.241 0.000 1.049 114 K CA 3.590 59.972 56.287 0.158 0.000 0.927 114 K CB -0.249 32.381 32.500 0.216 0.000 0.714 114 K HN -0.247 8.022 8.250 0.033 0.000 0.452 115 H N -2.485 116.658 119.070 0.122 0.000 2.470 115 H HA -0.012 4.625 4.556 0.134 0.000 0.289 115 H C 2.126 177.489 175.328 0.058 0.000 1.033 115 H CA 2.077 58.228 56.048 0.172 0.000 1.331 115 H CB 0.353 30.296 29.762 0.301 0.000 1.414 115 H HN -0.556 8.009 8.280 0.484 0.005 0.545 116 A N 0.499 123.420 122.820 0.168 0.000 1.917 116 A HA -0.331 3.605 4.320 -0.640 0.000 0.219 116 A C 2.016 179.453 177.584 -0.245 0.000 1.182 116 A CA 3.196 55.110 52.037 -0.205 0.000 0.633 116 A CB -1.004 17.944 19.000 -0.086 0.000 0.819 116 A HN 0.164 8.241 8.150 0.271 0.237 0.448 117 F N -2.549 117.338 119.950 -0.105 0.000 2.053 117 F HA -0.358 4.168 4.527 -0.001 0.000 0.292 117 F C 1.910 177.758 175.800 0.081 0.000 1.125 117 F CA 4.345 62.339 58.000 -0.010 0.000 1.193 117 F CB -0.067 38.899 39.000 -0.056 0.000 0.996 117 F HN -0.430 8.064 8.300 0.328 0.003 0.470 118 E N -1.299 119.025 120.200 0.206 0.000 2.136 118 E HA -0.463 3.939 4.350 0.088 0.000 0.208 118 E C 1.891 178.497 176.600 0.010 0.000 1.035 118 E CA 2.773 59.217 56.400 0.074 0.000 0.838 118 E CB -0.362 29.328 29.700 -0.016 0.000 0.748 118 E HN -0.734 7.760 8.360 0.223 0.000 0.459 119 E N -0.679 119.495 120.200 -0.044 0.000 2.031 119 E HA -0.232 4.085 4.350 -0.055 0.000 0.193 119 E C 1.665 178.204 176.600 -0.102 0.000 0.994 119 E CA 1.887 58.223 56.400 -0.107 0.000 0.800 119 E CB -0.366 29.147 29.700 -0.311 0.000 0.752 119 E HN -0.266 8.058 8.360 -0.053 0.004 0.447 120 Y N -0.459 119.707 120.300 -0.223 0.000 2.181 120 Y HA -0.306 4.144 4.550 -0.167 0.000 0.284 120 Y C 1.199 177.049 175.900 -0.084 0.000 1.179 120 Y CA 2.038 60.036 58.100 -0.170 0.000 1.179 120 Y CB 0.153 38.479 38.460 -0.223 0.000 0.973 120 Y HN -0.563 7.635 8.280 -0.041 0.057 0.519 121 S N 0.000 115.391 115.700 -0.515 0.000 2.498 121 S HA 0.000 3.888 4.470 -0.970 0.000 0.327 121 S CA 0.000 57.864 58.200 -0.561 0.000 1.107 121 S CB 0.000 63.093 63.200 -0.178 0.000 0.593 121 S HN 0.000 8.163 8.310 -0.067 0.107 0.517