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_B 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 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N -3.445 116.961 120.400 0.010 0.000 2.975 2 K HA -0.355 3.649 4.320 -0.527 0.000 0.257 2 K C -1.613 175.154 176.600 0.279 0.000 1.005 2 K CA 1.275 57.503 56.287 -0.099 0.000 0.738 2 K CB -2.036 30.416 32.500 -0.079 0.000 1.236 2 K HN 0.248 8.460 8.250 -0.062 0.000 0.483 3 R N -2.722 117.981 120.500 0.339 0.000 2.438 3 R HA -0.111 4.437 4.340 0.346 0.000 0.287 3 R C -0.990 175.475 176.300 0.274 0.000 1.077 3 R CA 0.719 56.996 56.100 0.296 0.000 1.034 3 R CB 1.152 31.570 30.300 0.197 0.000 0.993 3 R HN -0.373 8.063 8.270 0.321 0.026 0.459 4 V N 1.998 122.057 119.914 0.242 0.000 2.851 4 V HA 0.794 5.281 4.120 0.163 -0.269 0.307 4 V C -2.050 174.132 176.094 0.148 0.000 1.129 4 V CA -1.881 60.529 62.300 0.183 0.000 0.932 4 V CB 3.976 35.907 31.823 0.180 0.000 1.024 4 V HN -0.018 8.331 8.190 0.265 0.000 0.426 5 L N 5.862 127.146 121.223 0.103 0.000 2.316 5 L HA 0.485 4.865 4.340 0.067 0.000 0.280 5 L C -2.001 174.892 176.870 0.038 0.000 1.006 5 L CA -1.250 53.623 54.840 0.055 0.000 0.836 5 L CB 2.593 44.652 42.059 -0.001 0.000 1.221 5 L HN 0.031 8.323 8.230 0.103 0.000 0.418 6 V N 8.500 128.440 119.914 0.043 0.000 2.368 6 V HA 0.165 4.464 4.120 0.033 -0.159 0.266 6 V C -0.866 175.227 176.094 -0.001 0.000 1.045 6 V CA -0.605 61.715 62.300 0.033 0.000 0.899 6 V CB 0.059 31.916 31.823 0.056 0.000 1.006 6 V HN 0.572 8.686 8.190 0.055 0.109 0.470 7 V N 8.557 128.452 119.914 -0.032 0.000 2.348 7 V HA 0.056 4.236 4.120 -0.069 -0.102 0.270 7 V C -1.636 174.431 176.094 -0.044 0.000 1.037 7 V CA -0.263 61.992 62.300 -0.074 0.000 0.872 7 V CB -0.004 31.718 31.823 -0.168 0.000 1.002 7 V HN 1.161 9.218 8.190 -0.029 0.116 0.464 8 D N 6.697 127.081 120.400 -0.026 0.000 2.871 8 D HA 0.266 5.053 4.640 0.002 -0.146 0.209 8 D C -0.546 175.754 176.300 0.000 0.000 1.292 8 D CA 0.109 54.113 54.000 0.006 0.000 0.869 8 D CB 4.001 44.832 40.800 0.051 0.000 1.663 8 D HN -0.138 8.213 8.370 -0.032 0.000 0.557 9 D N 0.909 121.304 120.400 -0.008 0.000 2.390 9 D HA -0.251 4.372 4.640 -0.029 0.000 0.235 9 D C -0.434 175.883 176.300 0.027 0.000 1.040 9 D CA 1.612 55.604 54.000 -0.014 0.000 0.923 9 D CB 0.209 40.975 40.800 -0.057 0.000 0.886 9 D HN 0.437 8.800 8.370 -0.013 0.000 0.532 10 E N -0.677 119.552 120.200 0.048 0.000 2.267 10 E HA 0.153 4.534 4.350 0.051 0.000 0.241 10 E C -0.375 176.247 176.600 0.037 0.000 0.950 10 E CA -2.131 54.300 56.400 0.053 0.000 0.776 10 E CB -0.230 29.513 29.700 0.072 0.000 1.207 10 E HN -0.398 7.855 8.360 0.049 0.137 0.436 11 E N 5.258 125.472 120.200 0.024 0.000 2.267 11 E HA -0.312 4.049 4.350 0.017 0.000 0.197 11 E C 1.493 178.103 176.600 0.018 0.000 0.998 11 E CA 2.997 59.407 56.400 0.018 0.000 0.830 11 E CB -0.034 29.672 29.700 0.011 0.000 0.751 11 E HN 0.351 8.724 8.360 0.022 0.000 0.491 12 S N -0.176 115.536 115.700 0.020 0.000 2.368 12 S HA -0.271 4.205 4.470 0.010 0.000 0.225 12 S C 1.901 176.513 174.600 0.019 0.000 1.030 12 S CA 2.910 61.119 58.200 0.015 0.000 0.999 12 S CB -0.091 63.117 63.200 0.012 0.000 0.844 12 S HN -0.490 7.790 8.310 0.023 0.044 0.459 13 I N 1.307 121.898 120.570 0.036 0.000 2.206 13 I HA -0.223 3.981 4.170 0.057 0.000 0.239 13 I C 1.700 177.848 176.117 0.052 0.000 1.078 13 I CA 1.943 63.280 61.300 0.062 0.000 1.367 13 I CB -0.577 37.484 38.000 0.102 0.000 1.078 13 I HN -0.373 7.765 8.210 0.038 0.095 0.413 14 T N 0.262 114.845 114.554 0.048 0.000 2.760 14 T HA -0.470 3.901 4.350 0.035 0.000 0.269 14 T C 2.122 176.828 174.700 0.010 0.000 1.047 14 T CA 4.527 66.646 62.100 0.031 0.000 1.139 14 T CB -0.911 67.975 68.868 0.030 0.000 0.855 14 T HN -0.294 7.977 8.240 0.052 0.000 0.471 15 S N 0.879 116.584 115.700 0.007 0.000 2.368 15 S HA -0.326 4.144 4.470 -0.000 0.000 0.225 15 S C 2.105 176.691 174.600 -0.023 0.000 1.030 15 S CA 2.884 61.082 58.200 -0.004 0.000 0.999 15 S CB -0.466 62.733 63.200 -0.001 0.000 0.844 15 S HN -0.288 8.010 8.310 0.014 0.020 0.459 16 S N 2.047 117.728 115.700 -0.032 0.000 2.345 16 S HA -0.196 4.235 4.470 -0.064 0.000 0.219 16 S C 2.026 176.540 174.600 -0.144 0.000 1.031 16 S CA 2.920 61.079 58.200 -0.068 0.000 0.984 16 S CB -0.113 63.059 63.200 -0.047 0.000 0.874 16 S HN -0.497 7.706 8.310 -0.012 0.099 0.451 17 L N 0.247 121.371 121.223 -0.165 0.000 2.261 17 L HA -0.277 3.686 4.340 -0.627 0.000 0.216 17 L C 2.053 178.822 176.870 -0.169 0.000 1.114 17 L CA 2.375 57.017 54.840 -0.330 0.000 0.777 17 L CB -0.920 41.002 42.059 -0.228 0.000 0.910 17 L HN 0.010 8.191 8.230 -0.083 0.000 0.440 18 S N -0.631 115.034 115.700 -0.058 0.000 2.436 18 S HA -0.237 4.268 4.470 0.058 0.000 0.228 18 S C 1.504 176.098 174.600 -0.010 0.000 1.014 18 S CA 2.996 61.201 58.200 0.009 0.000 0.950 18 S CB -0.332 62.879 63.200 0.019 0.000 0.784 18 S HN 0.027 8.167 8.310 -0.057 0.137 0.504 19 A N 2.402 125.190 122.820 -0.054 0.000 1.898 19 A HA -0.246 4.051 4.320 -0.038 0.000 0.216 19 A C 1.729 179.276 177.584 -0.061 0.000 1.181 19 A CA 3.037 55.040 52.037 -0.055 0.000 0.620 19 A CB -0.603 18.359 19.000 -0.063 0.000 0.819 19 A HN -0.213 7.745 8.150 -0.076 0.146 0.442 20 I N -3.353 117.154 120.570 -0.105 0.000 2.439 20 I HA -0.289 3.858 4.170 -0.040 0.000 0.251 20 I C 1.738 177.926 176.117 0.118 0.000 1.139 20 I CA 0.789 62.059 61.300 -0.049 0.000 1.438 20 I CB -1.573 36.287 38.000 -0.232 0.000 1.085 20 I HN -0.675 7.425 8.210 -0.183 0.000 0.427 21 L N 0.527 121.881 121.223 0.218 0.000 2.027 21 L HA -0.361 4.236 4.340 0.429 0.000 0.206 21 L C 1.650 178.525 176.870 0.009 0.000 1.074 21 L CA 3.662 58.685 54.840 0.306 0.000 0.745 21 L CB -0.210 42.083 42.059 0.390 0.000 0.898 21 L HN -0.443 7.853 8.230 0.110 0.000 0.433 22 E N -2.000 118.192 120.200 -0.014 0.000 2.268 22 E HA -0.244 4.298 4.350 -0.123 -0.266 0.195 22 E C 3.028 179.530 176.600 -0.162 0.000 0.995 22 E CA 2.488 58.831 56.400 -0.096 0.000 0.836 22 E CB -0.313 29.354 29.700 -0.055 0.000 0.763 22 E HN -0.323 8.050 8.360 0.022 0.000 0.491 23 E N 0.172 120.285 120.200 -0.146 0.000 2.106 23 E HA -0.197 4.077 4.350 -0.126 0.000 0.192 23 E C 1.531 177.983 176.600 -0.247 0.000 0.984 23 E CA 2.397 58.706 56.400 -0.151 0.000 0.806 23 E CB -0.172 29.471 29.700 -0.095 0.000 0.750 23 E HN -0.606 7.552 8.360 -0.098 0.142 0.458 24 E N -3.445 116.492 120.200 -0.439 0.000 2.511 24 E HA -0.030 4.065 4.350 -0.425 0.000 0.196 24 E C 0.381 176.540 176.600 -0.735 0.000 1.066 24 E CA -0.542 55.433 56.400 -0.707 0.000 0.871 24 E CB -0.053 28.880 29.700 -1.280 0.000 0.863 24 E HN -0.617 7.493 8.360 -0.417 0.000 0.520 25 G N -3.572 104.939 108.800 -0.481 0.000 2.194 25 G HA2 -0.321 3.499 3.960 -0.233 0.000 0.236 25 G HA3 -0.321 3.526 3.960 -0.188 0.000 0.236 25 G C 0.027 174.813 174.900 -0.189 0.000 0.987 25 G CA 0.117 45.055 45.100 -0.270 0.000 0.635 25 G HN -0.554 7.271 8.290 -0.408 0.221 0.520 26 Y N -0.941 119.259 120.300 -0.166 0.000 2.258 26 Y HA -0.026 4.580 4.550 -0.079 -0.103 0.345 26 Y C 0.027 175.775 175.900 -0.252 0.000 1.303 26 Y CA -2.528 55.500 58.100 -0.120 0.000 1.537 26 Y CB 0.783 39.248 38.460 0.008 0.000 1.383 26 Y HN -0.732 7.031 8.280 -0.734 0.077 0.606 27 H N -0.460 118.754 119.070 0.240 0.000 2.632 27 H HA 0.393 5.025 4.556 0.126 0.000 0.258 27 H C -2.082 173.336 175.328 0.150 0.000 1.278 27 H CA -2.180 53.960 56.048 0.153 0.000 1.352 27 H CB 0.386 30.220 29.762 0.120 0.000 1.418 27 H HN 0.196 8.729 8.280 0.422 0.000 0.513 28 P HA 0.062 4.707 4.420 0.183 -0.115 0.271 28 P C -1.280 176.097 177.300 0.129 0.000 1.216 28 P CA -0.244 62.956 63.100 0.167 0.000 0.776 28 P CB 0.905 32.686 31.700 0.135 0.000 0.881 29 D N -0.228 120.234 120.400 0.103 0.000 2.523 29 D HA 0.315 4.995 4.640 0.068 0.000 0.236 29 D C -1.009 175.316 176.300 0.042 0.000 1.094 29 D CA -0.898 53.143 54.000 0.069 0.000 0.942 29 D CB 4.447 45.285 40.800 0.062 0.000 1.447 29 D HN -0.219 8.215 8.370 0.107 0.000 0.479 30 T N -2.576 111.993 114.554 0.024 0.000 2.876 30 T HA 0.920 5.520 4.350 0.009 -0.244 0.289 30 T C -1.453 173.240 174.700 -0.012 0.000 1.014 30 T CA -1.944 60.161 62.100 0.008 0.000 0.986 30 T CB 2.798 71.673 68.868 0.011 0.000 1.021 30 T HN 0.046 8.301 8.240 0.024 0.000 0.458 31 A N 4.398 127.201 122.820 -0.029 0.000 2.456 31 A HA 0.325 4.620 4.320 -0.043 0.000 0.288 31 A C -1.212 176.334 177.584 -0.063 0.000 1.042 31 A CA -0.370 51.636 52.037 -0.052 0.000 0.738 31 A CB 2.330 21.283 19.000 -0.078 0.000 1.266 31 A HN -0.069 8.066 8.150 -0.025 0.000 0.407 32 K N 2.102 122.467 120.400 -0.058 0.000 2.400 32 K HA -0.064 4.219 4.320 -0.062 0.000 0.194 32 K C -1.305 175.241 176.600 -0.090 0.000 1.033 32 K CA 0.879 57.128 56.287 -0.064 0.000 1.021 32 K CB 0.465 32.937 32.500 -0.047 0.000 0.808 32 K HN 0.313 8.534 8.250 -0.049 0.000 0.505 33 T N -4.097 110.399 114.554 -0.097 0.000 2.916 33 T HA 0.170 4.447 4.350 -0.121 0.000 0.298 33 T C -0.175 174.444 174.700 -0.136 0.000 1.031 33 T CA -1.694 60.340 62.100 -0.109 0.000 0.993 33 T CB 3.374 72.194 68.868 -0.081 0.000 1.045 33 T HN -0.790 7.345 8.240 -0.087 0.053 0.454 34 L N 3.539 124.661 121.223 -0.168 0.000 2.005 34 L HA -0.304 3.822 4.340 -0.356 0.000 0.207 34 L C 1.500 178.333 176.870 -0.062 0.000 1.072 34 L CA 3.199 57.906 54.840 -0.223 0.000 0.744 34 L CB -1.381 40.535 42.059 -0.237 0.000 0.895 34 L HN 0.628 8.767 8.230 -0.152 0.000 0.433 35 R N -2.999 117.476 120.500 -0.042 0.000 2.140 35 R HA -0.366 4.141 4.340 -0.076 -0.212 0.250 35 R C 1.990 178.253 176.300 -0.062 0.000 1.150 35 R CA 2.764 58.829 56.100 -0.058 0.000 0.966 35 R CB -1.335 28.929 30.300 -0.060 0.000 0.869 35 R HN -0.042 8.199 8.270 -0.049 0.000 0.445 36 E N -0.314 119.851 120.200 -0.059 0.000 2.106 36 E HA -0.246 4.078 4.350 -0.043 0.000 0.192 36 E C 1.191 177.763 176.600 -0.046 0.000 0.984 36 E CA 2.432 58.802 56.400 -0.050 0.000 0.806 36 E CB -0.925 28.746 29.700 -0.050 0.000 0.750 36 E HN -0.031 8.278 8.360 -0.066 0.011 0.458 37 A N -1.512 121.273 122.820 -0.058 0.000 2.066 37 A HA -0.122 4.161 4.320 -0.061 0.000 0.218 37 A C 2.501 180.091 177.584 0.010 0.000 1.157 37 A CA 2.631 54.637 52.037 -0.052 0.000 0.670 37 A CB -0.787 18.146 19.000 -0.111 0.000 0.804 37 A HN -0.033 7.966 8.150 -0.079 0.104 0.453 38 E N -1.009 119.201 120.200 0.017 0.000 2.076 38 E HA -0.313 4.111 4.350 0.123 0.000 0.190 38 E C 2.108 178.715 176.600 0.013 0.000 0.979 38 E CA 2.736 59.112 56.400 -0.040 0.000 0.807 38 E CB -0.116 29.321 29.700 -0.439 0.000 0.761 38 E HN 0.035 8.227 8.360 -0.015 0.158 0.454 39 K N -0.254 120.133 120.400 -0.022 0.000 2.009 39 K HA -0.326 3.999 4.320 0.008 0.000 0.210 39 K C 1.598 178.211 176.600 0.022 0.000 1.049 39 K CA 2.909 59.196 56.287 0.001 0.000 0.929 39 K CB 0.010 32.502 32.500 -0.014 0.000 0.714 39 K HN -0.541 7.682 8.250 -0.044 0.000 0.440 40 K N -4.298 116.105 120.400 0.005 0.000 2.155 40 K HA -0.157 4.346 4.320 0.022 -0.170 0.203 40 K C 2.810 179.414 176.600 0.006 0.000 1.052 40 K CA 2.152 58.444 56.287 0.008 0.000 0.948 40 K CB -0.081 32.414 32.500 -0.008 0.000 0.728 40 K HN -0.720 7.524 8.250 -0.010 0.000 0.448 41 I N 1.738 122.283 120.570 -0.041 0.000 2.208 41 I HA -0.396 3.545 4.170 -0.381 0.000 0.245 41 I C 1.391 177.584 176.117 0.127 0.000 1.097 41 I CA 3.337 64.538 61.300 -0.166 0.000 1.363 41 I CB 0.169 38.047 38.000 -0.204 0.000 1.051 41 I HN -0.450 7.644 8.210 -0.025 0.101 0.413 42 K N -3.721 116.770 120.400 0.152 0.000 2.404 42 K HA -0.006 4.403 4.320 0.148 0.000 0.194 42 K C -0.255 176.400 176.600 0.091 0.000 1.023 42 K CA 0.901 57.272 56.287 0.140 0.000 1.094 42 K CB -0.269 32.320 32.500 0.149 0.000 0.841 42 K HN -0.513 7.813 8.250 0.137 0.007 0.523 43 E N -0.880 119.371 120.200 0.085 0.000 2.498 43 E HA -0.005 4.381 4.350 0.059 0.000 0.203 43 E C -0.633 176.018 176.600 0.084 0.000 1.013 43 E CA 0.296 56.737 56.400 0.067 0.000 0.927 43 E CB 0.882 30.611 29.700 0.049 0.000 1.012 43 E HN -0.177 7.999 8.360 0.086 0.236 0.482 44 L N -5.074 116.223 121.223 0.124 0.000 2.720 44 L HA 0.379 4.809 4.340 0.149 0.000 0.261 44 L C -2.340 174.682 176.870 0.254 0.000 1.046 44 L CA -0.935 54.006 54.840 0.167 0.000 0.886 44 L CB 2.366 44.514 42.059 0.148 0.000 1.493 44 L HN -0.683 7.576 8.230 0.141 0.056 0.407 45 F N 0.959 120.989 119.950 0.133 0.000 2.411 45 F HA 0.186 4.745 4.527 0.053 0.000 0.355 45 F C -0.870 175.010 175.800 0.134 0.000 1.117 45 F CA -0.543 57.504 58.000 0.078 0.000 1.139 45 F CB 0.982 39.977 39.000 -0.009 0.000 1.120 45 F HN -0.142 8.358 8.300 0.333 0.000 0.493 46 F N 5.086 125.178 119.950 0.237 0.000 2.499 46 F HA 0.498 5.113 4.527 0.147 0.000 0.333 46 F C -2.044 173.795 175.800 0.064 0.000 1.138 46 F CA -4.864 53.216 58.000 0.133 0.000 0.945 46 F CB 0.109 39.136 39.000 0.044 0.000 1.181 46 F HN -0.018 8.099 8.300 -0.305 0.000 0.435 47 P HA -0.062 4.020 4.420 -0.563 0.000 0.213 47 P C -1.109 175.854 177.300 -0.562 0.000 1.170 47 P CA 1.334 64.139 63.100 -0.492 0.000 0.889 47 P CB 0.940 32.272 31.700 -0.614 0.000 0.782 48 V N -8.570 111.108 119.914 -0.394 0.000 2.709 48 V HA 1.034 5.241 4.120 -0.222 -0.220 0.308 48 V C -2.108 173.998 176.094 0.021 0.000 1.062 48 V CA -2.513 59.634 62.300 -0.256 0.000 0.901 48 V CB 3.242 34.805 31.823 -0.435 0.000 1.003 48 V HN -0.911 7.130 8.190 -0.248 0.000 0.425 49 I N 3.962 124.587 120.570 0.093 0.000 2.730 49 I HA 0.623 4.851 4.170 0.097 0.000 0.298 49 I C -1.429 174.736 176.117 0.080 0.000 1.089 49 I CA -1.618 59.749 61.300 0.112 0.000 1.041 49 I CB 4.430 42.515 38.000 0.143 0.000 1.235 49 I HN 0.451 8.707 8.210 0.077 0.000 0.423 50 V N 4.808 124.755 119.914 0.056 0.000 2.384 50 V HA 0.328 4.607 4.120 0.053 -0.127 0.287 50 V C -2.027 174.076 176.094 0.015 0.000 1.020 50 V CA -1.004 61.322 62.300 0.044 0.000 0.850 50 V CB 1.642 33.491 31.823 0.043 0.000 0.987 50 V HN 0.738 8.847 8.190 0.052 0.112 0.436 51 L N 8.318 129.548 121.223 0.012 0.000 2.406 51 L HA 0.654 4.955 4.340 -0.066 0.000 0.270 51 L C -2.055 174.810 176.870 -0.008 0.000 0.982 51 L CA -1.619 53.197 54.840 -0.040 0.000 0.843 51 L CB 3.219 45.216 42.059 -0.103 0.000 1.225 51 L HN 0.800 9.053 8.230 0.038 0.000 0.412 52 D N 5.929 126.329 120.400 -0.000 0.000 2.384 52 D HA 0.201 5.079 4.640 0.010 -0.231 0.244 52 D C 0.347 176.684 176.300 0.061 0.000 1.251 52 D CA -0.741 53.278 54.000 0.031 0.000 0.961 52 D CB 1.338 42.178 40.800 0.067 0.000 1.116 52 D HN -0.241 8.124 8.370 -0.009 0.000 0.484 53 V N -1.423 118.565 119.914 0.123 0.000 2.379 53 V HA -0.146 4.146 4.120 0.163 -0.074 0.243 53 V C 0.403 176.665 176.094 0.281 0.000 1.035 53 V CA 2.515 64.938 62.300 0.206 0.000 1.035 53 V CB 0.661 32.658 31.823 0.291 0.000 0.673 53 V HN 0.395 8.550 8.190 0.097 0.094 0.457 54 W N 1.284 122.651 121.300 0.113 0.000 2.315 54 W HA -0.204 4.592 4.660 0.226 0.000 0.482 54 W C -2.219 174.334 176.519 0.057 0.000 0.955 54 W CA 0.329 57.764 57.345 0.149 0.000 1.803 54 W CB -1.350 28.180 29.460 0.117 0.000 1.718 54 W HN -0.368 8.054 8.180 0.403 0.000 0.332 55 M N 5.743 125.211 119.600 -0.220 0.000 2.528 55 M HA 0.379 4.684 4.480 -0.291 0.000 0.321 55 M C -2.000 174.050 176.300 -0.417 0.000 1.153 55 M CA -3.567 51.559 55.300 -0.291 0.000 0.951 55 M CB 1.690 34.193 32.600 -0.163 0.000 1.705 55 M HN -0.158 8.047 8.290 -0.104 0.022 0.451 56 P HA -0.063 4.123 4.420 -0.390 0.000 0.214 56 P C 0.250 177.429 177.300 -0.202 0.000 1.162 56 P CA 1.356 64.270 63.100 -0.309 0.000 0.874 56 P CB 0.278 31.844 31.700 -0.223 0.000 0.784 57 D N 0.288 120.597 120.400 -0.152 0.000 2.084 57 D HA -0.155 4.433 4.640 -0.088 0.000 0.194 57 D C 0.226 176.482 176.300 -0.074 0.000 0.990 57 D CA 1.468 55.410 54.000 -0.097 0.000 0.826 57 D CB 0.981 41.734 40.800 -0.078 0.000 0.971 57 D HN 0.177 8.450 8.370 -0.161 0.000 0.453 58 G N -2.368 106.390 108.800 -0.070 0.000 2.616 58 G HA2 -0.096 3.842 3.960 -0.036 0.000 0.294 58 G HA3 -0.096 3.873 3.960 0.015 0.000 0.294 58 G C -2.325 172.576 174.900 0.001 0.000 1.489 58 G CA -0.654 44.433 45.100 -0.022 0.000 0.836 58 G HN -0.671 7.560 8.290 -0.097 0.000 0.527 59 D N -0.647 119.776 120.400 0.039 0.000 2.429 59 D HA -0.250 4.627 4.640 0.081 -0.189 0.233 59 D C 1.462 177.832 176.300 0.116 0.000 1.202 59 D CA 1.305 55.356 54.000 0.086 0.000 0.879 59 D CB 0.776 41.645 40.800 0.115 0.000 1.212 59 D HN -0.091 8.300 8.370 0.036 0.000 0.465 60 G N -1.018 107.858 108.800 0.127 0.000 2.492 60 G HA2 -0.085 3.957 3.960 0.137 0.000 0.214 60 G HA3 -0.085 4.061 3.960 0.103 -0.124 0.214 60 G C 1.012 176.053 174.900 0.234 0.000 1.147 60 G CA 1.105 46.294 45.100 0.148 0.000 0.809 60 G HN 0.275 8.647 8.290 0.137 0.000 0.533 61 V N 0.521 120.558 119.914 0.205 0.000 2.282 61 V HA -0.519 3.726 4.120 0.209 0.000 0.249 61 V C 1.252 177.457 176.094 0.185 0.000 1.057 61 V CA 3.662 66.081 62.300 0.198 0.000 1.032 61 V CB -0.049 31.881 31.823 0.178 0.000 0.645 61 V HN -0.253 8.052 8.190 0.191 0.000 0.447 62 N N -2.356 116.449 118.700 0.175 0.000 2.331 62 N HA -0.195 4.616 4.740 0.118 0.000 0.180 62 N C 2.121 177.738 175.510 0.179 0.000 1.019 62 N CA 2.444 55.582 53.050 0.146 0.000 0.881 62 N CB -0.359 38.197 38.487 0.116 0.000 0.972 62 N HN -0.163 8.320 8.380 0.171 0.000 0.435 63 F N 2.318 122.324 119.950 0.093 0.000 2.216 63 F HA -0.325 4.268 4.527 0.110 0.000 0.300 63 F C 1.403 177.316 175.800 0.189 0.000 1.085 63 F CA 2.993 61.066 58.000 0.121 0.000 1.326 63 F CB 0.086 39.141 39.000 0.092 0.000 1.027 63 F HN -0.949 7.424 8.300 0.354 0.140 0.497 64 I N -1.298 119.432 120.570 0.267 0.000 2.151 64 I HA -0.680 3.618 4.170 0.214 0.000 0.243 64 I C 1.152 177.285 176.117 0.028 0.000 1.080 64 I CA 4.493 65.892 61.300 0.164 0.000 1.339 64 I CB -0.497 37.600 38.000 0.162 0.000 1.039 64 I HN -0.428 7.955 8.210 0.317 0.018 0.409 65 D N -0.781 119.639 120.400 0.034 0.000 2.191 65 D HA -0.409 4.232 4.640 0.002 0.000 0.190 65 D C 1.847 178.123 176.300 -0.040 0.000 1.007 65 D CA 3.763 57.765 54.000 0.004 0.000 0.865 65 D CB -0.189 40.626 40.800 0.025 0.000 0.929 65 D HN -0.460 7.951 8.370 0.073 0.003 0.447 66 F N -1.155 118.656 119.950 -0.232 0.000 2.102 66 F HA -0.305 4.107 4.527 -0.192 0.000 0.298 66 F C 1.213 176.889 175.800 -0.207 0.000 1.105 66 F CA 3.187 61.020 58.000 -0.279 0.000 1.239 66 F CB -0.137 38.556 39.000 -0.510 0.000 0.991 66 F HN -0.730 7.560 8.300 -0.013 0.002 0.474 67 I N -0.293 119.872 120.570 -0.674 0.000 2.127 67 I HA -0.632 2.960 4.170 -0.963 0.000 0.241 67 I C 1.765 177.681 176.117 -0.336 0.000 1.075 67 I CA 3.706 64.663 61.300 -0.571 0.000 1.334 67 I CB -0.218 37.735 38.000 -0.079 0.000 1.040 67 I HN -0.937 7.014 8.210 -0.307 0.075 0.405 68 K N -3.465 116.825 120.400 -0.183 0.000 2.442 68 K HA -0.242 4.015 4.320 -0.105 0.000 0.198 68 K C 1.464 177.978 176.600 -0.144 0.000 1.044 68 K CA 1.657 57.872 56.287 -0.119 0.000 0.948 68 K CB -0.735 31.733 32.500 -0.053 0.000 0.762 68 K HN 0.030 8.093 8.250 -0.135 0.106 0.472 69 E N -1.115 118.960 120.200 -0.208 0.000 2.127 69 E HA -0.121 4.161 4.350 -0.115 0.000 0.191 69 E C 0.864 177.346 176.600 -0.198 0.000 0.964 69 E CA 1.379 57.679 56.400 -0.167 0.000 0.832 69 E CB 0.813 30.435 29.700 -0.129 0.000 0.790 69 E HN -0.322 7.648 8.360 -0.291 0.215 0.465 70 N N -2.183 116.321 118.700 -0.328 0.000 2.338 70 N HA 0.062 4.689 4.740 -0.189 0.000 0.251 70 N C -0.895 174.453 175.510 -0.269 0.000 1.199 70 N CA -0.082 52.803 53.050 -0.275 0.000 0.879 70 N CB 1.022 39.333 38.487 -0.292 0.000 1.159 70 N HN -0.515 7.481 8.380 -0.497 0.087 0.514 71 S N -1.995 113.551 115.700 -0.256 0.000 2.930 71 S HA 0.328 4.623 4.470 -0.293 0.000 0.138 71 S C -1.995 172.491 174.600 -0.191 0.000 0.769 71 S CA -1.385 56.655 58.200 -0.268 0.000 0.888 71 S CB 0.614 63.627 63.200 -0.311 0.000 1.618 71 S HN -0.364 7.730 8.310 -0.236 0.074 0.551 72 P HA -0.016 4.357 4.420 -0.077 0.000 0.216 72 P C 0.242 177.504 177.300 -0.062 0.000 1.153 72 P CA 1.745 64.793 63.100 -0.087 0.000 0.844 72 P CB 0.208 31.866 31.700 -0.069 0.000 0.787 73 D N -5.391 114.973 120.400 -0.060 0.000 2.348 73 D HA -0.161 4.489 4.640 0.016 0.000 0.216 73 D C 0.025 176.330 176.300 0.008 0.000 0.970 73 D CA 1.032 55.037 54.000 0.009 0.000 0.889 73 D CB -1.036 39.804 40.800 0.068 0.000 0.912 73 D HN 0.197 8.516 8.370 -0.086 0.000 0.524 74 S N -0.607 115.017 115.700 -0.128 0.000 2.585 74 S HA -0.102 4.203 4.470 -0.275 0.000 0.273 74 S C -1.076 173.469 174.600 -0.091 0.000 1.339 74 S CA 1.007 59.080 58.200 -0.212 0.000 1.028 74 S CB 1.292 64.276 63.200 -0.362 0.000 0.906 74 S HN -0.962 7.066 8.310 -0.159 0.187 0.528 75 V N 0.461 120.308 119.914 -0.112 0.000 2.531 75 V HA 0.266 4.389 4.120 0.004 0.000 0.301 75 V C -1.781 174.326 176.094 0.021 0.000 1.034 75 V CA -1.138 61.133 62.300 -0.049 0.000 0.865 75 V CB 1.186 32.920 31.823 -0.149 0.000 0.995 75 V HN -0.258 7.810 8.190 -0.202 0.000 0.424 76 V N 5.538 125.514 119.914 0.102 0.000 2.769 76 V HA 0.946 5.363 4.120 0.117 -0.226 0.312 76 V C -0.985 175.196 176.094 0.145 0.000 1.061 76 V CA -2.620 59.762 62.300 0.136 0.000 0.931 76 V CB 3.598 35.533 31.823 0.187 0.000 1.010 76 V HN -0.332 7.925 8.190 0.113 0.000 0.433 77 I N 5.174 125.815 120.570 0.117 0.000 2.354 77 I HA 0.209 4.458 4.170 0.131 0.000 0.292 77 I C -1.368 174.785 176.117 0.060 0.000 0.989 77 I CA -0.966 60.395 61.300 0.101 0.000 1.188 77 I CB 2.095 40.139 38.000 0.074 0.000 1.342 77 I HN 0.789 8.954 8.210 0.098 0.104 0.457 78 V N 8.201 128.141 119.914 0.044 0.000 2.407 78 V HA 0.448 4.806 4.120 0.007 -0.234 0.278 78 V C -0.992 174.909 176.094 -0.321 0.000 1.037 78 V CA -1.260 61.025 62.300 -0.026 0.000 0.900 78 V CB 0.867 32.765 31.823 0.125 0.000 0.983 78 V HN -0.140 8.101 8.190 0.085 0.000 0.459 79 I N 0.995 121.411 120.570 -0.256 0.000 2.647 79 I HA 0.829 4.700 4.170 -0.676 -0.107 0.295 79 I C -1.684 174.297 176.117 -0.227 0.000 1.078 79 I CA -2.176 58.922 61.300 -0.337 0.000 1.048 79 I CB 4.123 42.120 38.000 -0.006 0.000 1.239 79 I HN -0.286 7.862 8.210 -0.103 0.000 0.421 80 T N 3.158 117.548 114.554 -0.273 0.000 2.982 80 T HA 0.411 4.700 4.350 -0.101 0.000 0.321 80 T C -0.482 174.114 174.700 -0.173 0.000 1.229 80 T CA -1.838 60.191 62.100 -0.119 0.000 1.044 80 T CB 3.216 72.147 68.868 0.104 0.000 1.184 80 T HN -0.288 7.703 8.240 -0.416 0.000 0.477 81 G N 4.796 113.384 108.800 -0.354 0.000 2.603 81 G HA2 -0.026 3.859 3.960 -0.243 0.000 0.214 81 G HA3 -0.026 3.690 3.960 -0.407 0.000 0.214 81 G C 0.981 175.714 174.900 -0.278 0.000 1.140 81 G CA 0.579 45.473 45.100 -0.343 0.000 0.800 81 G HN 0.553 8.549 8.290 -0.491 0.000 0.533 82 H N 0.994 120.028 119.070 -0.059 0.000 2.456 82 H HA -0.187 4.311 4.556 -0.097 0.000 0.296 82 H C 0.564 175.899 175.328 0.012 0.000 1.079 82 H CA 0.848 56.867 56.048 -0.049 0.000 1.322 82 H CB -0.063 29.681 29.762 -0.030 0.000 1.388 82 H HN -0.806 6.970 8.280 -0.788 0.031 0.538 83 G N -0.900 107.999 108.800 0.165 0.000 2.892 83 G HA2 -0.226 3.879 3.960 0.242 0.000 0.686 83 G HA3 -0.226 3.799 3.960 0.108 0.000 0.686 83 G C -1.664 173.321 174.900 0.141 0.000 1.244 83 G CA 0.253 45.453 45.100 0.167 0.000 0.947 83 G HN -0.420 7.937 8.290 0.152 0.025 0.584 84 S N 1.187 116.945 115.700 0.097 0.000 2.574 84 S HA -0.075 4.400 4.470 0.008 0.000 0.331 84 S C -0.791 173.738 174.600 -0.119 0.000 0.901 84 S CA -1.106 57.099 58.200 0.008 0.000 0.834 84 S CB 1.416 64.641 63.200 0.042 0.000 1.102 84 S HN -0.400 7.981 8.310 0.120 0.000 0.473 85 V N 3.839 123.692 119.914 -0.102 0.000 2.358 85 V HA -0.361 3.633 4.120 -0.210 0.000 0.246 85 V C 0.233 176.232 176.094 -0.158 0.000 1.047 85 V CA 2.500 64.711 62.300 -0.148 0.000 1.035 85 V CB 0.187 31.961 31.823 -0.082 0.000 0.658 85 V HN 0.615 8.772 8.190 -0.055 0.000 0.452 86 D N -1.118 119.225 120.400 -0.096 0.000 2.087 86 D HA -0.235 4.364 4.640 -0.067 0.000 0.192 86 D C 2.159 178.405 176.300 -0.089 0.000 0.993 86 D CA 3.607 57.564 54.000 -0.072 0.000 0.828 86 D CB -1.489 39.289 40.800 -0.036 0.000 0.968 86 D HN 0.289 8.617 8.370 -0.069 0.000 0.448 87 T N 1.040 115.544 114.554 -0.082 0.000 2.833 87 T HA -0.274 4.068 4.350 -0.013 0.000 0.269 87 T C 1.452 176.046 174.700 -0.176 0.000 1.054 87 T CA 3.201 65.269 62.100 -0.053 0.000 1.135 87 T CB -0.484 68.407 68.868 0.039 0.000 0.869 87 T HN -0.112 8.089 8.240 -0.064 0.000 0.466 88 A N 1.853 124.389 122.820 -0.472 0.000 1.858 88 A HA -0.339 3.099 4.320 -1.471 0.000 0.216 88 A C 1.649 179.007 177.584 -0.376 0.000 1.190 88 A CA 3.004 54.471 52.037 -0.951 0.000 0.617 88 A CB -0.814 17.474 19.000 -1.186 0.000 0.827 88 A HN -0.463 7.330 8.150 -0.398 0.118 0.443 89 V N -1.087 118.691 119.914 -0.226 0.000 2.219 89 V HA -0.619 3.446 4.120 -0.092 0.000 0.248 89 V C 2.497 178.566 176.094 -0.041 0.000 1.053 89 V CA 4.149 66.388 62.300 -0.102 0.000 1.009 89 V CB 0.004 31.783 31.823 -0.073 0.000 0.636 89 V HN -0.055 7.993 8.190 -0.237 0.000 0.445 90 K N -1.160 119.222 120.400 -0.029 0.000 2.286 90 K HA -0.353 3.977 4.320 0.017 0.000 0.203 90 K C 1.736 178.366 176.600 0.050 0.000 1.045 90 K CA 2.899 59.195 56.287 0.014 0.000 0.935 90 K CB -1.196 31.315 32.500 0.019 0.000 0.737 90 K HN -0.545 7.675 8.250 -0.049 0.000 0.460 91 A N -2.892 119.963 122.820 0.060 0.000 2.123 91 A HA -0.025 4.388 4.320 0.155 0.000 0.214 91 A C 0.627 178.307 177.584 0.161 0.000 1.152 91 A CA 1.862 53.991 52.037 0.153 0.000 0.728 91 A CB -0.117 19.054 19.000 0.284 0.000 0.814 91 A HN -0.423 7.568 8.150 -0.002 0.159 0.464 92 I N -2.973 117.657 120.570 0.100 0.000 2.585 92 I HA -0.115 4.296 4.170 0.138 -0.158 0.254 92 I C 1.193 177.361 176.117 0.085 0.000 1.129 92 I CA 0.401 61.761 61.300 0.100 0.000 1.455 92 I CB -0.155 37.878 38.000 0.055 0.000 1.111 92 I HN 0.101 8.138 8.210 0.047 0.202 0.433 93 K N -3.102 117.336 120.400 0.062 0.000 2.366 93 K HA -0.144 4.208 4.320 0.055 0.000 0.198 93 K C 1.212 177.849 176.600 0.061 0.000 1.044 93 K CA 1.598 57.917 56.287 0.054 0.000 0.973 93 K CB -0.148 32.373 32.500 0.036 0.000 0.767 93 K HN -0.474 7.806 8.250 0.051 0.000 0.475 94 K N -1.500 118.946 120.400 0.076 0.000 1.980 94 K HA -0.161 4.197 4.320 0.063 0.000 0.208 94 K C 0.910 177.561 176.600 0.085 0.000 1.043 94 K CA 1.563 57.898 56.287 0.080 0.000 0.938 94 K CB 0.711 33.271 32.500 0.100 0.000 0.724 94 K HN -0.517 7.741 8.250 0.085 0.044 0.438 95 G N -5.020 103.847 108.800 0.112 0.000 4.983 95 G HA2 0.089 4.109 3.960 0.099 0.000 0.209 95 G HA3 0.089 4.115 3.960 0.109 0.000 0.209 95 G C -2.316 172.674 174.900 0.150 0.000 0.863 95 G CA 0.055 45.224 45.100 0.115 0.000 0.793 95 G HN -0.665 7.703 8.290 0.130 0.000 0.341 96 A N 0.430 123.350 122.820 0.168 0.000 2.252 96 A HA 0.816 5.566 4.320 0.190 -0.316 0.309 96 A C -0.665 177.045 177.584 0.210 0.000 1.285 96 A CA -2.592 49.561 52.037 0.193 0.000 0.900 96 A CB 1.344 20.478 19.000 0.224 0.000 1.157 96 A HN -0.689 7.555 8.150 0.155 0.000 0.536 97 Y N 6.618 126.968 120.300 0.083 0.000 2.314 97 Y HA -0.216 4.376 4.550 0.070 0.000 0.293 97 Y C -0.731 175.220 175.900 0.085 0.000 1.129 97 Y CA 1.858 60.000 58.100 0.071 0.000 1.201 97 Y CB 0.869 39.358 38.460 0.048 0.000 0.999 97 Y HN 0.300 8.757 8.280 0.296 0.000 0.541 98 E N -4.399 115.775 120.200 -0.043 0.000 2.372 98 E HA 0.107 4.379 4.350 -0.130 0.000 0.279 98 E C -2.583 174.067 176.600 0.084 0.000 0.946 98 E CA -0.747 55.593 56.400 -0.101 0.000 0.769 98 E CB 3.521 33.087 29.700 -0.224 0.000 1.230 98 E HN -0.686 7.726 8.360 0.114 0.016 0.442 99 F N 4.219 124.157 119.950 -0.021 0.000 2.375 99 F HA 0.733 5.508 4.527 0.055 -0.215 0.361 99 F C -1.148 174.680 175.800 0.048 0.000 1.117 99 F CA -1.391 56.627 58.000 0.031 0.000 1.037 99 F CB 1.677 40.694 39.000 0.028 0.000 1.192 99 F HN 0.104 8.510 8.300 0.178 0.000 0.452 100 L N 8.002 129.143 121.223 -0.137 0.000 2.385 100 L HA 0.352 4.760 4.340 0.113 0.000 0.273 100 L C -0.794 176.043 176.870 -0.055 0.000 0.990 100 L CA -1.329 53.531 54.840 0.032 0.000 0.821 100 L CB 3.430 45.589 42.059 0.165 0.000 1.279 100 L HN -0.112 7.907 8.230 -0.351 0.000 0.412 101 E N 2.771 122.977 120.200 0.010 0.000 2.563 101 E HA -0.201 4.315 4.350 -0.074 -0.210 0.260 101 E C 0.076 176.538 176.600 -0.229 0.000 1.391 101 E CA 0.662 57.018 56.400 -0.074 0.000 1.079 101 E CB 0.531 30.207 29.700 -0.042 0.000 0.984 101 E HN 0.233 8.641 8.360 0.081 0.000 0.563 102 K N -0.622 119.585 120.400 -0.323 0.000 1.978 102 K HA -0.106 3.942 4.320 -0.453 0.000 0.214 102 K C -1.593 174.343 176.600 -1.107 0.000 1.049 102 K CA 1.940 57.912 56.287 -0.526 0.000 0.939 102 K CB -1.746 30.532 32.500 -0.372 0.000 0.721 102 K HN 0.111 8.217 8.250 -0.238 0.000 0.441 103 P HA -0.008 3.975 4.420 -0.729 0.000 0.271 103 P C -1.869 175.114 177.300 -0.528 0.000 1.226 103 P CA 0.498 63.217 63.100 -0.636 0.000 0.765 103 P CB 0.007 31.539 31.700 -0.280 0.000 0.835 104 F N -0.172 119.772 119.950 -0.010 0.000 2.654 104 F HA 0.279 4.818 4.527 0.020 0.000 0.308 104 F C -1.673 174.136 175.800 0.014 0.000 1.108 104 F CA -2.610 55.401 58.000 0.018 0.000 0.957 104 F CB 0.961 39.991 39.000 0.050 0.000 1.309 104 F HN -0.443 7.693 8.300 -0.273 0.000 0.446 105 S N 1.051 116.922 115.700 0.285 0.000 2.593 105 S HA 0.415 4.969 4.470 0.141 0.000 0.297 105 S C 0.870 175.577 174.600 0.179 0.000 1.112 105 S CA -1.818 56.484 58.200 0.169 0.000 1.043 105 S CB 2.381 65.648 63.200 0.112 0.000 1.054 105 S HN 0.113 8.584 8.310 0.268 0.000 0.516 106 V N 5.281 125.264 119.914 0.115 0.000 2.527 106 V HA -0.476 3.838 4.120 0.323 0.000 0.255 106 V C 1.174 177.438 176.094 0.284 0.000 1.081 106 V CA 2.993 65.428 62.300 0.226 0.000 1.092 106 V CB 0.134 32.023 31.823 0.109 0.000 0.673 106 V HN 0.677 8.901 8.190 0.056 0.000 0.470 107 E N -0.069 120.230 120.200 0.165 0.000 2.031 107 E HA -0.292 4.124 4.350 0.111 0.000 0.193 107 E C 2.214 178.878 176.600 0.106 0.000 0.994 107 E CA 3.770 60.241 56.400 0.118 0.000 0.800 107 E CB -0.420 29.329 29.700 0.083 0.000 0.752 107 E HN 0.373 8.777 8.360 0.132 0.035 0.447 108 R N -1.146 119.427 120.500 0.122 0.000 2.161 108 R HA -0.136 4.224 4.340 0.033 0.000 0.213 108 R C 2.318 178.667 176.300 0.081 0.000 1.055 108 R CA 1.271 57.421 56.100 0.083 0.000 0.996 108 R CB -0.459 29.903 30.300 0.103 0.000 0.901 108 R HN -0.533 7.825 8.270 0.146 0.000 0.456 109 F N 1.406 121.342 119.950 -0.024 0.000 2.113 109 F HA -0.189 4.257 4.527 -0.135 0.000 0.297 109 F C 1.078 176.866 175.800 -0.019 0.000 1.103 109 F CA 2.953 60.897 58.000 -0.094 0.000 1.248 109 F CB 0.200 39.089 39.000 -0.186 0.000 0.999 109 F HN 0.372 8.680 8.300 0.310 0.179 0.475 110 L N -2.246 118.808 121.223 -0.280 0.000 2.083 110 L HA -0.245 3.630 4.340 -0.774 0.000 0.209 110 L C 1.216 177.994 176.870 -0.154 0.000 1.083 110 L CA 3.306 57.939 54.840 -0.345 0.000 0.752 110 L CB -0.966 41.131 42.059 0.065 0.000 0.899 110 L HN 0.256 8.539 8.230 0.300 0.127 0.433 111 L N -1.999 119.178 121.223 -0.077 0.000 2.131 111 L HA -0.325 4.027 4.340 0.020 0.000 0.210 111 L C 1.864 178.653 176.870 -0.135 0.000 1.092 111 L CA 3.228 58.018 54.840 -0.084 0.000 0.759 111 L CB -0.371 41.600 42.059 -0.145 0.000 0.903 111 L HN -0.648 7.559 8.230 -0.038 0.000 0.435 112 T N 1.332 115.806 114.554 -0.133 0.000 2.737 112 T HA -0.367 3.975 4.350 -0.013 0.000 0.265 112 T C 1.778 176.514 174.700 0.061 0.000 1.038 112 T CA 4.322 66.397 62.100 -0.041 0.000 1.144 112 T CB -0.388 68.435 68.868 -0.076 0.000 0.866 112 T HN -0.664 7.347 8.240 -0.168 0.128 0.434 113 I N 1.723 122.242 120.570 -0.085 0.000 2.113 113 I HA -0.448 3.715 4.170 -0.011 0.000 0.238 113 I C 1.336 177.509 176.117 0.093 0.000 1.070 113 I CA 2.624 63.897 61.300 -0.044 0.000 1.332 113 I CB -1.307 36.578 38.000 -0.191 0.000 1.044 113 I HN -0.669 7.386 8.210 -0.258 0.000 0.402 114 K N -0.386 120.078 120.400 0.107 0.000 2.107 114 K HA -0.509 3.866 4.320 0.092 0.000 0.211 114 K C 2.406 179.148 176.600 0.236 0.000 1.049 114 K CA 3.723 60.113 56.287 0.173 0.000 0.927 114 K CB -0.199 32.437 32.500 0.228 0.000 0.714 114 K HN -0.247 8.040 8.250 0.060 0.000 0.452 115 H N -2.426 116.714 119.070 0.117 0.000 2.470 115 H HA -0.002 4.626 4.556 0.121 0.000 0.289 115 H C 2.144 177.485 175.328 0.023 0.000 1.033 115 H CA 2.074 58.215 56.048 0.155 0.000 1.331 115 H CB 0.352 30.290 29.762 0.294 0.000 1.414 115 H HN -0.553 8.012 8.280 0.484 0.005 0.545 116 A N 0.534 123.433 122.820 0.131 0.000 1.892 116 A HA -0.327 3.604 4.320 -0.648 0.000 0.218 116 A C 2.007 179.438 177.584 -0.255 0.000 1.188 116 A CA 3.201 55.101 52.037 -0.227 0.000 0.631 116 A CB -1.004 17.933 19.000 -0.106 0.000 0.822 116 A HN 0.141 8.201 8.150 0.246 0.238 0.447 117 F N -2.493 117.385 119.950 -0.119 0.000 2.053 117 F HA -0.365 4.153 4.527 -0.015 0.000 0.292 117 F C 1.913 177.752 175.800 0.064 0.000 1.125 117 F CA 4.418 62.403 58.000 -0.026 0.000 1.193 117 F CB -0.057 38.896 39.000 -0.078 0.000 0.996 117 F HN -0.396 8.082 8.300 0.297 0.000 0.470 118 E N -1.341 118.973 120.200 0.191 0.000 2.136 118 E HA -0.460 3.933 4.350 0.072 0.000 0.208 118 E C 1.884 178.480 176.600 -0.005 0.000 1.035 118 E CA 2.773 59.208 56.400 0.059 0.000 0.838 118 E CB -0.367 29.317 29.700 -0.027 0.000 0.748 118 E HN -0.717 7.769 8.360 0.209 0.000 0.459 119 E N -0.669 119.498 120.200 -0.055 0.000 2.031 119 E HA -0.228 4.082 4.350 -0.066 0.000 0.193 119 E C 1.663 178.194 176.600 -0.116 0.000 0.994 119 E CA 1.874 58.205 56.400 -0.116 0.000 0.800 119 E CB -0.360 29.158 29.700 -0.304 0.000 0.752 119 E HN -0.263 8.055 8.360 -0.062 0.005 0.447 120 Y N -0.431 119.725 120.300 -0.239 0.000 2.181 120 Y HA -0.304 4.130 4.550 -0.193 0.000 0.284 120 Y C 1.213 177.045 175.900 -0.113 0.000 1.179 120 Y CA 2.041 60.022 58.100 -0.198 0.000 1.179 120 Y CB 0.164 38.465 38.460 -0.264 0.000 0.973 120 Y HN -0.531 7.660 8.280 -0.052 0.057 0.519 121 S N 0.000 115.368 115.700 -0.553 0.000 2.498 121 S HA 0.000 3.865 4.470 -1.008 0.000 0.327 121 S CA 0.000 57.844 58.200 -0.594 0.000 1.107 121 S CB 0.000 63.078 63.200 -0.204 0.000 0.593 121 S HN 0.000 8.145 8.310 -0.101 0.105 0.517