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 2l69_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIVIVVFST DEETLRKFKD IIKKNGFKVR TVRSPQELKD SIEELVKKYN DATA SEQUENCE ATIVVVVVDD KEWAEKAIRF VKSLGAQVLI IIYDQDQNRL EEFSREVRRR DATA SEQUENCE GFEVRTVTSP DDFKKSLERL IREVGSLEHH HHHH 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 4.543 4.480 0.106 0.000 0.227 1 M C 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.359 55.300 0.099 0.000 0.988 1 M CB 0.000 32.645 32.600 0.074 0.000 1.302 2 N N 0.580 119.329 118.700 0.082 0.000 2.415 2 N HA 0.006 4.794 4.740 0.079 0.000 0.248 2 N C -1.456 174.078 175.510 0.041 0.000 1.271 2 N CA 0.676 53.768 53.050 0.070 0.000 0.913 2 N CB 1.103 39.636 38.487 0.076 0.000 1.129 2 N HN 0.153 8.581 8.380 0.080 0.000 0.444 3 I N 0.400 120.981 120.570 0.017 0.000 2.722 3 I HA 0.374 4.672 4.170 0.020 -0.116 0.295 3 I C -2.700 173.424 176.117 0.013 0.000 1.161 3 I CA -1.171 60.132 61.300 0.004 0.000 1.032 3 I CB 3.452 41.427 38.000 -0.041 0.000 1.244 3 I HN 0.140 8.361 8.210 0.020 0.000 0.421 4 V N 5.876 125.801 119.914 0.018 0.000 2.715 4 V HA 0.563 4.829 4.120 0.025 -0.132 0.310 4 V C -1.685 174.445 176.094 0.060 0.000 1.054 4 V CA -2.531 59.781 62.300 0.019 0.000 0.928 4 V CB 3.045 34.850 31.823 -0.029 0.000 1.007 4 V HN 0.775 8.977 8.190 0.020 0.000 0.437 5 I N 4.744 125.360 120.570 0.077 0.000 2.447 5 I HA 0.472 4.942 4.170 0.175 -0.195 0.287 5 I C -1.322 174.841 176.117 0.075 0.000 1.023 5 I CA -1.275 60.107 61.300 0.137 0.000 1.083 5 I CB 2.672 40.803 38.000 0.218 0.000 1.245 5 I HN 0.566 8.807 8.210 0.052 0.000 0.434 6 V N 8.207 128.182 119.914 0.101 0.000 2.347 6 V HA 0.464 4.745 4.120 -0.074 -0.206 0.280 6 V C -1.239 174.900 176.094 0.076 0.000 1.021 6 V CA -1.671 60.644 62.300 0.026 0.000 0.847 6 V CB 0.636 32.495 31.823 0.060 0.000 0.990 6 V HN 0.903 9.088 8.190 0.166 0.104 0.444 7 V N 7.742 127.619 119.914 -0.062 0.000 2.357 7 V HA 0.255 4.457 4.120 0.137 0.000 0.284 7 V C -0.014 176.050 176.094 -0.049 0.000 1.018 7 V CA -1.205 61.068 62.300 -0.045 0.000 0.841 7 V CB 0.067 31.702 31.823 -0.314 0.000 0.991 7 V HN 0.635 8.741 8.190 -0.138 0.000 0.437 8 F N 6.233 126.185 119.950 0.004 0.000 2.748 8 F HA 0.023 4.702 4.527 -0.036 -0.174 0.299 8 F C 0.467 176.268 175.800 0.003 0.000 1.154 8 F CA 1.385 59.377 58.000 -0.013 0.000 1.446 8 F CB 0.352 39.334 39.000 -0.030 0.000 1.112 8 F HN 0.310 8.964 8.300 0.590 0.000 0.584 9 S N -0.534 115.259 115.700 0.156 0.000 2.414 9 S HA 0.011 4.545 4.470 0.107 0.000 0.290 9 S C 0.852 175.434 174.600 -0.030 0.000 1.160 9 S CA 0.616 58.853 58.200 0.062 0.000 1.069 9 S CB 0.084 63.282 63.200 -0.002 0.000 1.012 9 S HN -0.229 8.119 8.310 0.164 0.060 0.510 10 T N 2.574 117.127 114.554 -0.003 0.000 3.072 10 T HA -0.127 4.201 4.350 -0.036 0.000 0.266 10 T C -0.340 174.338 174.700 -0.037 0.000 1.127 10 T CA 0.779 62.865 62.100 -0.023 0.000 1.107 10 T CB 0.369 69.233 68.868 -0.007 0.000 0.910 10 T HN 0.032 8.290 8.240 0.030 0.000 0.513 11 D N 3.157 123.535 120.400 -0.037 0.000 2.343 11 D HA -0.013 4.607 4.640 -0.032 0.000 0.255 11 D C 0.667 176.922 176.300 -0.074 0.000 1.187 11 D CA 0.406 54.381 54.000 -0.042 0.000 0.875 11 D CB 0.676 41.462 40.800 -0.023 0.000 1.136 11 D HN -0.354 7.945 8.370 -0.023 0.057 0.469 12 E N 5.082 125.246 120.200 -0.061 0.000 2.110 12 E HA -0.434 3.863 4.350 -0.088 0.000 0.193 12 E C 1.439 177.995 176.600 -0.074 0.000 0.988 12 E CA 3.377 59.735 56.400 -0.069 0.000 0.804 12 E CB 0.154 29.828 29.700 -0.044 0.000 0.745 12 E HN 0.631 8.964 8.360 -0.044 0.000 0.458 13 E N -2.797 117.371 120.200 -0.053 0.000 2.070 13 E HA -0.321 4.014 4.350 -0.025 0.000 0.197 13 E C 2.487 179.051 176.600 -0.061 0.000 1.004 13 E CA 3.072 59.449 56.400 -0.038 0.000 0.805 13 E CB -0.491 29.198 29.700 -0.018 0.000 0.744 13 E HN 0.497 8.816 8.360 -0.043 0.016 0.451 14 T N 1.532 116.018 114.554 -0.112 0.000 2.708 14 T HA -0.317 3.964 4.350 -0.114 0.000 0.266 14 T C 1.502 175.997 174.700 -0.341 0.000 1.037 14 T CA 3.945 65.919 62.100 -0.210 0.000 1.146 14 T CB 0.015 68.700 68.868 -0.305 0.000 0.865 14 T HN -0.716 7.463 8.240 -0.100 0.000 0.435 15 L N 0.822 121.815 121.223 -0.382 0.000 2.131 15 L HA -0.298 3.579 4.340 -0.771 0.000 0.210 15 L C 0.920 177.714 176.870 -0.126 0.000 1.092 15 L CA 2.483 57.082 54.840 -0.402 0.000 0.759 15 L CB -0.357 41.532 42.059 -0.283 0.000 0.903 15 L HN -0.798 7.253 8.230 -0.298 0.000 0.435 16 R N -1.245 119.218 120.500 -0.063 0.000 2.083 16 R HA -0.462 3.883 4.340 0.009 0.000 0.237 16 R C 1.855 178.197 176.300 0.071 0.000 1.137 16 R CA 4.181 60.285 56.100 0.007 0.000 0.951 16 R CB -0.359 29.941 30.300 0.001 0.000 0.851 16 R HN 0.321 8.421 8.270 -0.091 0.115 0.434 17 K N -1.682 118.780 120.400 0.103 0.000 2.032 17 K HA -0.302 4.085 4.320 0.111 0.000 0.209 17 K C 2.642 179.377 176.600 0.226 0.000 1.048 17 K CA 3.053 59.434 56.287 0.157 0.000 0.927 17 K CB -0.837 31.764 32.500 0.167 0.000 0.712 17 K HN -0.620 7.668 8.250 0.064 0.000 0.441 18 F N -1.182 118.698 119.950 -0.118 0.000 2.069 18 F HA -0.379 4.184 4.527 0.060 0.000 0.298 18 F C 2.143 177.982 175.800 0.066 0.000 1.113 18 F CA 3.243 61.171 58.000 -0.120 0.000 1.214 18 F CB -0.794 37.926 39.000 -0.467 0.000 0.978 18 F HN -0.734 7.822 8.300 0.545 0.072 0.474 19 K N -1.585 118.940 120.400 0.209 0.000 2.097 19 K HA -0.447 3.965 4.320 0.152 0.000 0.206 19 K C 2.217 178.894 176.600 0.129 0.000 1.049 19 K CA 3.542 59.913 56.287 0.141 0.000 0.933 19 K CB -0.473 32.076 32.500 0.082 0.000 0.717 19 K HN -0.109 8.248 8.250 0.179 0.000 0.442 20 D N -0.309 120.163 120.400 0.119 0.000 2.097 20 D HA -0.203 4.485 4.640 0.079 0.000 0.197 20 D C 2.325 178.685 176.300 0.101 0.000 0.984 20 D CA 3.534 57.590 54.000 0.094 0.000 0.826 20 D CB 0.144 40.991 40.800 0.078 0.000 0.973 20 D HN -0.330 8.102 8.370 0.125 0.013 0.460 21 I N -0.686 119.958 120.570 0.124 0.000 2.286 21 I HA -0.523 3.686 4.170 0.064 0.000 0.248 21 I C 2.058 178.234 176.117 0.097 0.000 1.115 21 I CA 3.835 65.192 61.300 0.096 0.000 1.392 21 I CB -0.052 38.006 38.000 0.096 0.000 1.065 21 I HN -0.332 7.970 8.210 0.152 0.000 0.418 22 I N -0.536 120.121 120.570 0.144 0.000 2.113 22 I HA -0.628 3.601 4.170 0.099 0.000 0.238 22 I C 2.113 178.346 176.117 0.194 0.000 1.070 22 I CA 4.189 65.578 61.300 0.149 0.000 1.332 22 I CB -0.332 37.765 38.000 0.162 0.000 1.044 22 I HN -0.305 8.017 8.210 0.186 0.000 0.402 23 K N -1.502 118.989 120.400 0.151 0.000 2.209 23 K HA -0.214 4.370 4.320 0.144 -0.177 0.204 23 K C 2.757 179.415 176.600 0.096 0.000 1.048 23 K CA 2.385 58.746 56.287 0.123 0.000 0.940 23 K CB -0.626 31.926 32.500 0.086 0.000 0.729 23 K HN -0.197 8.134 8.250 0.136 0.000 0.451 24 K N 0.578 121.032 120.400 0.091 0.000 2.074 24 K HA -0.251 4.097 4.320 0.047 0.000 0.209 24 K C 0.987 177.630 176.600 0.071 0.000 1.048 24 K CA 2.644 58.970 56.287 0.065 0.000 0.926 24 K CB -0.424 32.110 32.500 0.055 0.000 0.713 24 K HN -0.053 8.236 8.250 0.096 0.019 0.444 25 N N -5.431 113.351 118.700 0.137 0.000 2.467 25 N HA -0.021 4.776 4.740 0.096 0.000 0.184 25 N C -0.285 175.251 175.510 0.042 0.000 1.106 25 N CA 0.578 53.732 53.050 0.174 0.000 0.892 25 N CB 0.985 39.702 38.487 0.384 0.000 0.969 25 N HN -0.457 7.906 8.380 0.171 0.119 0.454 26 G N -2.249 106.564 108.800 0.021 0.000 2.144 26 G HA2 -0.312 3.652 3.960 -0.065 0.000 0.218 26 G HA3 -0.312 3.511 3.960 -0.228 0.000 0.218 26 G C -0.614 174.156 174.900 -0.217 0.000 0.988 26 G CA -0.017 45.004 45.100 -0.133 0.000 0.659 26 G HN -0.255 7.882 8.290 0.097 0.211 0.522 27 F N 0.259 120.213 119.950 0.007 0.000 2.377 27 F HA 0.014 4.550 4.527 0.015 0.000 0.328 27 F C -0.176 175.641 175.800 0.028 0.000 1.094 27 F CA 0.328 58.339 58.000 0.019 0.000 1.093 27 F CB 1.560 40.577 39.000 0.028 0.000 1.214 27 F HN -0.997 7.502 8.300 0.332 0.000 0.518 28 K N 0.599 121.127 120.400 0.213 0.000 2.090 28 K HA 0.252 4.637 4.320 0.109 0.000 0.250 28 K C -1.310 175.376 176.600 0.144 0.000 1.004 28 K CA -0.341 56.028 56.287 0.137 0.000 0.919 28 K CB 1.208 33.766 32.500 0.096 0.000 1.045 28 K HN 0.452 8.839 8.250 0.228 0.000 0.471 29 V N -1.231 118.744 119.914 0.103 0.000 2.823 29 V HA 0.832 5.224 4.120 0.100 -0.213 0.312 29 V C -0.434 175.699 176.094 0.065 0.000 1.072 29 V CA -1.901 60.453 62.300 0.090 0.000 0.937 29 V CB 2.541 34.415 31.823 0.085 0.000 1.013 29 V HN -0.048 8.193 8.190 0.085 0.000 0.430 30 R N 6.009 126.543 120.500 0.057 0.000 2.500 30 R HA 0.410 4.772 4.340 0.037 0.000 0.299 30 R C -1.122 175.196 176.300 0.029 0.000 1.038 30 R CA -1.059 55.065 56.100 0.041 0.000 0.903 30 R CB 2.593 32.917 30.300 0.041 0.000 1.177 30 R HN 0.288 8.595 8.270 0.062 0.000 0.455 31 T N 4.455 119.021 114.554 0.021 0.000 2.739 31 T HA 0.364 4.957 4.350 0.004 -0.241 0.298 31 T C -0.120 174.591 174.700 0.018 0.000 0.929 31 T CA -1.110 60.995 62.100 0.009 0.000 1.014 31 T CB 0.327 69.194 68.868 -0.002 0.000 0.914 31 T HN 0.216 8.469 8.240 0.021 0.000 0.509 32 V N 7.616 127.543 119.914 0.022 0.000 2.555 32 V HA -0.019 4.131 4.120 0.050 0.000 0.286 32 V C 0.291 176.460 176.094 0.125 0.000 1.044 32 V CA 0.213 62.547 62.300 0.057 0.000 1.026 32 V CB 0.343 32.185 31.823 0.032 0.000 0.981 32 V HN 0.583 8.664 8.190 0.005 0.112 0.480 33 R N 3.970 124.553 120.500 0.138 0.000 2.521 33 R HA 0.334 4.808 4.340 0.223 0.000 0.289 33 R C -1.186 175.161 176.300 0.078 0.000 0.936 33 R CA -0.561 55.619 56.100 0.134 0.000 1.089 33 R CB 1.409 31.720 30.300 0.019 0.000 1.348 33 R HN 0.429 8.756 8.270 0.095 0.000 0.536 34 S N 0.279 116.065 115.700 0.144 0.000 2.556 34 S HA 0.391 4.709 4.470 -0.253 0.000 0.271 34 S C -1.891 172.842 174.600 0.222 0.000 1.135 34 S CA -2.258 55.953 58.200 0.018 0.000 0.858 34 S CB 2.333 65.490 63.200 -0.071 0.000 1.114 34 S HN -0.674 7.741 8.310 0.175 0.000 0.468 35 P HA -0.268 4.318 4.420 0.277 0.000 0.216 35 P C 1.088 178.354 177.300 -0.058 0.000 1.153 35 P CA 2.730 65.938 63.100 0.179 0.000 0.858 35 P CB 0.420 32.198 31.700 0.129 0.000 0.789 36 Q N -2.767 117.001 119.800 -0.053 0.000 2.226 36 Q HA -0.256 4.001 4.340 -0.137 0.000 0.204 36 Q C 2.227 178.181 176.000 -0.076 0.000 0.975 36 Q CA 3.320 59.072 55.803 -0.086 0.000 0.866 36 Q CB -0.491 28.217 28.738 -0.049 0.000 0.915 36 Q HN 0.537 8.792 8.270 -0.026 0.000 0.440 37 E N -1.798 118.382 120.200 -0.033 0.000 2.268 37 E HA -0.263 4.077 4.350 -0.016 0.000 0.195 37 E C 1.924 178.501 176.600 -0.038 0.000 0.995 37 E CA 2.349 58.740 56.400 -0.016 0.000 0.836 37 E CB -0.400 29.312 29.700 0.021 0.000 0.763 37 E HN -0.343 7.887 8.360 -0.006 0.126 0.491 38 L N -0.409 120.756 121.223 -0.097 0.000 2.084 38 L HA -0.083 4.218 4.340 -0.064 0.000 0.202 38 L C 1.125 177.868 176.870 -0.211 0.000 1.074 38 L CA 2.225 56.976 54.840 -0.149 0.000 0.757 38 L CB 0.283 42.207 42.059 -0.225 0.000 0.918 38 L HN -0.502 7.520 8.230 -0.098 0.150 0.444 39 K N -0.687 119.436 120.400 -0.462 0.000 2.063 39 K HA -0.477 3.657 4.320 -0.310 0.000 0.208 39 K C 1.889 178.468 176.600 -0.036 0.000 1.048 39 K CA 3.780 59.851 56.287 -0.360 0.000 0.928 39 K CB -0.273 31.976 32.500 -0.418 0.000 0.713 39 K HN -0.515 7.417 8.250 -0.529 0.000 0.442 40 D N -2.402 117.969 120.400 -0.048 0.000 2.182 40 D HA -0.305 4.346 4.640 0.018 0.000 0.201 40 D C 1.661 177.981 176.300 0.034 0.000 0.986 40 D CA 3.337 57.339 54.000 0.004 0.000 0.847 40 D CB -0.141 40.655 40.800 -0.006 0.000 0.942 40 D HN 0.156 8.358 8.370 -0.094 0.111 0.467 41 S N -0.875 114.846 115.700 0.035 0.000 2.368 41 S HA -0.277 4.226 4.470 0.056 0.000 0.225 41 S C 2.060 176.717 174.600 0.094 0.000 1.030 41 S CA 3.341 61.578 58.200 0.062 0.000 0.999 41 S CB -0.197 63.039 63.200 0.061 0.000 0.844 41 S HN -0.647 7.550 8.310 0.008 0.119 0.459 42 I N 1.902 122.548 120.570 0.127 0.000 2.315 42 I HA -0.396 3.854 4.170 0.134 0.000 0.248 42 I C 1.575 177.764 176.117 0.120 0.000 1.117 42 I CA 2.865 64.254 61.300 0.149 0.000 1.404 42 I CB -0.363 37.774 38.000 0.229 0.000 1.071 42 I HN -0.529 7.678 8.210 0.134 0.083 0.419 43 E N -1.192 119.071 120.200 0.105 0.000 2.160 43 E HA -0.357 4.045 4.350 0.086 0.000 0.195 43 E C 2.430 179.074 176.600 0.073 0.000 0.991 43 E CA 2.818 59.267 56.400 0.082 0.000 0.810 43 E CB -0.913 28.825 29.700 0.063 0.000 0.742 43 E HN -0.175 8.182 8.360 0.106 0.067 0.466 44 E N -1.808 118.436 120.200 0.073 0.000 2.051 44 E HA -0.089 4.296 4.350 0.058 0.000 0.189 44 E C 2.329 178.985 176.600 0.094 0.000 0.979 44 E CA 1.628 58.069 56.400 0.069 0.000 0.803 44 E CB 0.292 30.028 29.700 0.061 0.000 0.761 44 E HN -0.558 7.735 8.360 0.074 0.111 0.451 45 L N -1.198 120.094 121.223 0.115 0.000 2.079 45 L HA -0.216 4.414 4.340 0.184 -0.180 0.210 45 L C 2.442 179.424 176.870 0.188 0.000 1.081 45 L CA 2.588 57.524 54.840 0.160 0.000 0.752 45 L CB -0.108 42.038 42.059 0.145 0.000 0.896 45 L HN 0.077 8.305 8.230 0.107 0.066 0.433 46 V N -3.607 116.388 119.914 0.135 0.000 2.759 46 V HA -0.281 3.916 4.120 0.129 0.000 0.256 46 V C 0.978 177.153 176.094 0.135 0.000 1.080 46 V CA 2.555 64.930 62.300 0.125 0.000 1.101 46 V CB 0.241 32.117 31.823 0.088 0.000 0.698 46 V HN -0.265 7.982 8.190 0.115 0.013 0.477 47 K N -1.886 118.582 120.400 0.113 0.000 2.121 47 K HA 0.060 4.426 4.320 0.076 0.000 0.203 47 K C -0.190 176.444 176.600 0.057 0.000 1.041 47 K CA 1.096 57.430 56.287 0.078 0.000 0.969 47 K CB 1.126 33.656 32.500 0.049 0.000 0.799 47 K HN -0.295 7.860 8.250 0.107 0.160 0.456 48 K N -0.900 119.529 120.400 0.048 0.000 2.601 48 K HA 0.244 4.445 4.320 -0.199 0.000 0.249 48 K C -1.734 174.869 176.600 0.006 0.000 0.966 48 K CA -0.711 55.537 56.287 -0.065 0.000 0.827 48 K CB 1.120 33.574 32.500 -0.075 0.000 1.178 48 K HN 0.107 8.402 8.250 0.075 0.000 0.437 49 Y N 1.285 121.611 120.300 0.042 0.000 2.595 49 Y HA 0.251 4.837 4.550 0.060 0.000 0.336 49 Y C -1.342 174.597 175.900 0.064 0.000 0.996 49 Y CA -1.877 56.256 58.100 0.056 0.000 1.260 49 Y CB -0.539 37.956 38.460 0.058 0.000 1.108 49 Y HN 0.186 7.967 8.280 -0.832 0.000 0.509 50 N N 4.616 123.384 118.700 0.113 0.000 2.402 50 N HA 0.099 4.896 4.740 0.095 0.000 0.294 50 N C -1.082 174.515 175.510 0.145 0.000 1.203 50 N CA -1.985 51.121 53.050 0.092 0.000 0.838 50 N CB 1.822 40.326 38.487 0.029 0.000 1.306 50 N HN 0.027 8.476 8.380 0.116 0.000 0.510 51 A N 1.833 124.738 122.820 0.142 0.000 2.618 51 A HA -0.064 4.428 4.320 0.286 0.000 0.293 51 A C -1.117 176.613 177.584 0.243 0.000 1.413 51 A CA 0.949 53.122 52.037 0.225 0.000 1.074 51 A CB -0.598 18.476 19.000 0.124 0.000 1.087 51 A HN 0.505 8.713 8.150 0.096 0.000 0.553 52 T N 6.096 120.782 114.554 0.219 0.000 2.906 52 T HA 0.309 4.855 4.350 0.193 -0.081 0.302 52 T C -0.939 173.848 174.700 0.145 0.000 1.002 52 T CA -0.088 62.117 62.100 0.174 0.000 0.988 52 T CB 1.349 70.289 68.868 0.120 0.000 0.972 52 T HN -0.236 8.128 8.240 0.207 0.000 0.447 53 I N 8.494 129.142 120.570 0.130 0.000 2.396 53 I HA -0.069 4.131 4.170 0.050 0.000 0.289 53 I C -1.436 174.723 176.117 0.070 0.000 1.056 53 I CA 0.106 61.445 61.300 0.065 0.000 1.365 53 I CB 0.912 38.919 38.000 0.011 0.000 1.407 53 I HN 0.888 9.200 8.210 0.171 0.000 0.509 54 V N 9.847 129.795 119.914 0.056 0.000 2.385 54 V HA 0.181 4.457 4.120 0.047 -0.128 0.269 54 V C -2.030 174.084 176.094 0.033 0.000 1.043 54 V CA -1.061 61.265 62.300 0.043 0.000 0.906 54 V CB 1.363 33.208 31.823 0.035 0.000 0.995 54 V HN 0.140 8.361 8.190 0.051 0.000 0.467 55 V N 10.800 130.731 119.914 0.029 0.000 2.311 55 V HA 0.341 4.675 4.120 0.027 -0.198 0.275 55 V C -0.726 175.351 176.094 -0.028 0.000 1.022 55 V CA -1.254 61.055 62.300 0.014 0.000 0.830 55 V CB 0.609 32.446 31.823 0.024 0.000 1.012 55 V HN 0.800 8.899 8.190 0.032 0.110 0.452 56 V N 9.432 129.307 119.914 -0.065 0.000 2.405 56 V HA -0.061 4.012 4.120 -0.079 0.000 0.264 56 V C -0.955 175.049 176.094 -0.150 0.000 1.048 56 V CA -0.161 62.063 62.300 -0.126 0.000 0.966 56 V CB -0.204 31.476 31.823 -0.238 0.000 1.015 56 V HN 0.844 9.002 8.190 -0.054 0.000 0.477 57 V N 9.053 128.923 119.914 -0.073 0.000 2.408 57 V HA 0.134 4.323 4.120 -0.137 -0.152 0.267 57 V C -0.390 175.712 176.094 0.012 0.000 1.047 57 V CA -0.273 61.986 62.300 -0.069 0.000 0.937 57 V CB -0.067 31.735 31.823 -0.036 0.000 0.999 57 V HN -0.004 8.178 8.190 -0.014 0.000 0.472 58 V N 1.822 121.644 119.914 -0.155 0.000 2.715 58 V HA 0.439 4.810 4.120 0.418 0.000 0.310 58 V C -1.158 174.904 176.094 -0.053 0.000 1.054 58 V CA -2.795 59.446 62.300 -0.097 0.000 0.928 58 V CB 2.992 34.405 31.823 -0.683 0.000 1.007 58 V HN 0.553 8.483 8.190 -0.252 0.109 0.437 59 D N 1.928 122.400 120.400 0.120 0.000 2.338 59 D HA -0.074 4.587 4.640 0.036 0.000 0.208 59 D C -0.127 176.211 176.300 0.062 0.000 0.997 59 D CA 0.268 54.298 54.000 0.051 0.000 0.880 59 D CB 0.744 41.554 40.800 0.016 0.000 0.980 59 D HN 0.458 9.059 8.370 0.385 0.000 0.509 60 D N -3.834 116.606 120.400 0.065 0.000 2.559 60 D HA 0.080 4.803 4.640 0.138 0.000 0.250 60 D C 0.095 176.399 176.300 0.006 0.000 1.135 60 D CA -1.212 52.837 54.000 0.081 0.000 0.955 60 D CB 2.224 43.070 40.800 0.077 0.000 1.442 60 D HN -0.784 7.663 8.370 0.128 0.000 0.471 61 K N -1.843 118.612 120.400 0.091 0.000 2.217 61 K HA -0.278 3.970 4.320 -0.120 0.000 0.202 61 K C 1.881 178.410 176.600 -0.118 0.000 1.051 61 K CA 2.394 58.660 56.287 -0.035 0.000 0.952 61 K CB -0.239 32.277 32.500 0.027 0.000 0.736 61 K HN 0.417 8.743 8.250 0.126 0.000 0.453 62 E N 0.656 120.870 120.200 0.024 0.000 2.112 62 E HA -0.149 4.438 4.350 0.101 -0.177 0.190 62 E C 1.445 178.122 176.600 0.130 0.000 0.979 62 E CA 2.070 58.521 56.400 0.086 0.000 0.814 62 E CB 0.174 29.935 29.700 0.102 0.000 0.762 62 E HN -0.185 8.373 8.360 0.053 -0.166 0.460 63 W N 1.128 122.373 121.300 -0.092 0.000 2.363 63 W HA -0.381 4.240 4.660 -0.066 0.000 0.296 63 W C 1.107 177.542 176.519 -0.140 0.000 1.212 63 W CA 2.192 59.471 57.345 -0.110 0.000 1.260 63 W CB 0.539 29.915 29.460 -0.140 0.000 1.131 63 W HN -0.083 8.538 8.180 0.213 -0.313 0.530 64 A N -1.531 121.009 122.820 -0.467 0.000 1.902 64 A HA -0.443 3.417 4.320 -0.767 0.000 0.217 64 A C 1.844 179.358 177.584 -0.117 0.000 1.181 64 A CA 3.150 54.837 52.037 -0.582 0.000 0.623 64 A CB -1.092 17.334 19.000 -0.956 0.000 0.818 64 A HN -0.301 7.645 8.150 -0.340 0.000 0.443 65 E N -1.393 118.846 120.200 0.065 0.000 2.058 65 E HA -0.538 4.065 4.350 0.421 0.000 0.194 65 E C 2.578 179.235 176.600 0.096 0.000 0.997 65 E CA 3.109 59.654 56.400 0.241 0.000 0.801 65 E CB -0.317 29.525 29.700 0.237 0.000 0.746 65 E HN -0.285 7.871 8.360 -0.038 0.181 0.450 66 K N -1.932 118.499 120.400 0.052 0.000 2.089 66 K HA -0.361 4.034 4.320 0.125 0.000 0.210 66 K C 2.398 178.988 176.600 -0.017 0.000 1.048 66 K CA 2.905 59.238 56.287 0.075 0.000 0.926 66 K CB -0.626 32.020 32.500 0.244 0.000 0.714 66 K HN 0.059 8.350 8.250 0.069 0.000 0.448 67 A N -0.997 121.679 122.820 -0.240 0.000 1.858 67 A HA -0.283 3.937 4.320 -0.166 0.000 0.216 67 A C 1.850 179.404 177.584 -0.050 0.000 1.190 67 A CA 3.057 54.962 52.037 -0.220 0.000 0.617 67 A CB -0.526 18.216 19.000 -0.430 0.000 0.827 67 A HN -0.692 7.206 8.150 -0.412 0.004 0.443 68 I N -2.418 118.124 120.570 -0.046 0.000 2.454 68 I HA -0.446 3.607 4.170 -0.195 0.000 0.254 68 I C 2.502 178.623 176.117 0.007 0.000 1.156 68 I CA 1.894 63.153 61.300 -0.068 0.000 1.433 68 I CB -1.600 36.384 38.000 -0.026 0.000 1.082 68 I HN -0.456 7.735 8.210 -0.032 0.000 0.432 69 R N -1.149 119.395 120.500 0.074 0.000 2.115 69 R HA -0.285 4.114 4.340 0.099 0.000 0.230 69 R C 2.700 179.074 176.300 0.123 0.000 1.111 69 R CA 3.410 59.572 56.100 0.105 0.000 0.976 69 R CB -0.347 30.023 30.300 0.117 0.000 0.870 69 R HN 0.424 8.713 8.270 0.072 0.025 0.445 70 F N 0.818 120.766 119.950 -0.003 0.000 2.128 70 F HA -0.222 4.320 4.527 0.025 0.000 0.295 70 F C 0.886 176.682 175.800 -0.006 0.000 1.100 70 F CA 2.703 60.704 58.000 0.002 0.000 1.260 70 F CB 0.337 39.331 39.000 -0.010 0.000 1.009 70 F HN -0.883 7.460 8.300 0.232 0.097 0.476 71 V N -0.689 119.217 119.914 -0.014 0.000 2.392 71 V HA -0.703 3.321 4.120 -0.159 0.000 0.249 71 V C 1.517 177.599 176.094 -0.021 0.000 1.059 71 V CA 4.153 66.356 62.300 -0.162 0.000 1.051 71 V CB -0.352 31.235 31.823 -0.393 0.000 0.658 71 V HN 0.189 8.440 8.190 0.101 0.000 0.455 72 K N -1.576 118.890 120.400 0.110 0.000 2.103 72 K HA -0.362 4.370 4.320 0.686 0.000 0.207 72 K C 1.843 178.497 176.600 0.090 0.000 1.048 72 K CA 2.366 58.839 56.287 0.310 0.000 0.930 72 K CB -0.737 31.900 32.500 0.227 0.000 0.716 72 K HN 0.074 8.231 8.250 0.028 0.111 0.444 73 S N -2.441 113.219 115.700 -0.067 0.000 2.453 73 S HA -0.167 4.259 4.470 -0.073 0.000 0.231 73 S C 1.862 176.358 174.600 -0.173 0.000 1.005 73 S CA 1.858 59.971 58.200 -0.146 0.000 0.949 73 S CB -0.441 62.608 63.200 -0.251 0.000 0.774 73 S HN -0.459 7.646 8.310 -0.111 0.138 0.510 74 L N -0.782 120.324 121.223 -0.196 0.000 2.109 74 L HA -0.196 4.044 4.340 -0.167 0.000 0.207 74 L C 1.315 178.171 176.870 -0.022 0.000 1.086 74 L CA 1.302 56.063 54.840 -0.130 0.000 0.760 74 L CB 0.345 42.336 42.059 -0.114 0.000 0.910 74 L HN -0.592 7.351 8.230 -0.213 0.159 0.437 75 G N -2.056 106.772 108.800 0.046 0.000 2.320 75 G HA2 -0.455 3.499 3.960 -0.010 0.000 0.242 75 G HA3 -0.455 3.496 3.960 -0.016 0.000 0.242 75 G C -0.447 174.466 174.900 0.022 0.000 1.033 75 G CA 0.390 45.499 45.100 0.014 0.000 0.620 75 G HN -0.580 7.780 8.290 0.117 0.000 0.517 76 A N 0.699 123.559 122.820 0.066 0.000 2.448 76 A HA 0.024 4.357 4.320 0.022 0.000 0.239 76 A C -0.672 176.986 177.584 0.123 0.000 1.080 76 A CA -0.296 51.780 52.037 0.066 0.000 0.779 76 A CB 0.514 19.550 19.000 0.059 0.000 1.026 76 A HN -0.187 7.898 8.150 0.064 0.103 0.499 77 Q N 0.227 120.070 119.800 0.072 0.000 2.314 77 Q HA -0.068 4.324 4.340 0.087 0.000 0.257 77 Q C -1.565 174.518 176.000 0.138 0.000 0.975 77 Q CA -0.751 55.103 55.803 0.085 0.000 0.933 77 Q CB -0.249 28.501 28.738 0.019 0.000 1.195 77 Q HN 0.078 8.373 8.270 0.041 0.000 0.426 78 V N -1.835 118.220 119.914 0.235 0.000 2.925 78 V HA 0.276 4.460 4.120 0.107 0.000 0.311 78 V C -1.448 174.739 176.094 0.155 0.000 1.104 78 V CA -2.095 60.300 62.300 0.159 0.000 0.954 78 V CB 3.128 35.017 31.823 0.109 0.000 1.022 78 V HN -0.133 8.297 8.190 0.400 0.000 0.427 79 L N 1.637 122.913 121.223 0.087 0.000 2.331 79 L HA 0.201 4.752 4.340 0.092 -0.155 0.278 79 L C -0.582 176.323 176.870 0.059 0.000 1.106 79 L CA -0.894 53.989 54.840 0.072 0.000 0.824 79 L CB 0.161 42.243 42.059 0.040 0.000 1.142 79 L HN -0.231 8.038 8.230 0.066 0.000 0.443 80 I N 3.446 124.057 120.570 0.068 0.000 2.411 80 I HA 0.607 5.069 4.170 0.051 -0.262 0.284 80 I C -0.391 175.790 176.117 0.108 0.000 1.012 80 I CA -1.005 60.331 61.300 0.061 0.000 1.119 80 I CB 1.544 39.553 38.000 0.015 0.000 1.261 80 I HN -0.088 8.171 8.210 0.083 0.000 0.448 81 I N 8.315 128.975 120.570 0.150 0.000 2.325 81 I HA 0.491 5.013 4.170 0.195 -0.234 0.291 81 I C -0.722 175.563 176.117 0.279 0.000 1.019 81 I CA -0.501 60.936 61.300 0.228 0.000 1.302 81 I CB 0.825 39.018 38.000 0.320 0.000 1.401 81 I HN 0.692 8.985 8.210 0.139 0.000 0.485 82 I N 6.448 127.193 120.570 0.291 0.000 2.474 82 I HA 0.713 5.331 4.170 0.355 -0.235 0.294 82 I C -1.813 174.532 176.117 0.380 0.000 1.005 82 I CA -1.917 59.592 61.300 0.349 0.000 1.113 82 I CB 3.254 41.480 38.000 0.377 0.000 1.289 82 I HN 0.710 9.072 8.210 0.253 0.000 0.436 83 Y N 8.048 128.515 120.300 0.278 0.000 2.331 83 Y HA 0.702 5.567 4.550 0.197 -0.197 0.334 83 Y C -2.738 173.252 175.900 0.151 0.000 0.960 83 Y CA -2.056 56.172 58.100 0.214 0.000 1.130 83 Y CB 3.519 42.113 38.460 0.223 0.000 1.164 83 Y HN 0.668 9.249 8.280 0.502 0.000 0.458 84 D N 4.791 124.925 120.400 -0.444 0.000 2.655 84 D HA 0.395 4.874 4.640 -0.269 0.000 0.229 84 D C -0.426 175.576 176.300 -0.498 0.000 1.229 84 D CA -0.963 52.770 54.000 -0.445 0.000 0.807 84 D CB 3.538 43.971 40.800 -0.611 0.000 1.514 84 D HN -0.208 7.854 8.370 -0.513 0.000 0.444 85 Q N 0.298 119.900 119.800 -0.329 0.000 2.451 85 Q HA -0.086 4.087 4.340 -0.279 0.000 0.206 85 Q C -0.788 175.112 176.000 -0.165 0.000 0.947 85 Q CA 0.605 56.271 55.803 -0.227 0.000 0.937 85 Q CB 0.661 29.334 28.738 -0.109 0.000 1.025 85 Q HN 0.233 8.360 8.270 -0.238 0.000 0.511 86 D N 1.092 121.381 120.400 -0.185 0.000 2.471 86 D HA 0.252 4.829 4.640 -0.105 0.000 0.245 86 D C -0.383 175.832 176.300 -0.142 0.000 1.116 86 D CA -0.619 53.298 54.000 -0.138 0.000 0.853 86 D CB 1.576 42.303 40.800 -0.120 0.000 1.123 86 D HN -0.355 8.125 8.370 -0.242 -0.255 0.540 87 Q N 3.812 123.551 119.800 -0.101 0.000 2.152 87 Q HA -0.413 3.874 4.340 -0.089 0.000 0.206 87 Q C 1.521 177.482 176.000 -0.066 0.000 0.985 87 Q CA 3.871 59.627 55.803 -0.079 0.000 0.863 87 Q CB -0.186 28.521 28.738 -0.051 0.000 0.904 87 Q HN 0.569 8.787 8.270 -0.087 0.000 0.422 88 N N -2.447 116.217 118.700 -0.060 0.000 2.137 88 N HA -0.287 4.435 4.740 -0.029 0.000 0.190 88 N C 1.135 176.616 175.510 -0.049 0.000 1.017 88 N CA 2.812 55.836 53.050 -0.044 0.000 0.859 88 N CB -0.344 38.120 38.487 -0.038 0.000 1.002 88 N HN 0.390 8.723 8.380 -0.061 0.011 0.428 89 R N -1.430 119.012 120.500 -0.096 0.000 2.048 89 R HA -0.072 4.227 4.340 -0.069 0.000 0.221 89 R C 1.907 178.125 176.300 -0.138 0.000 1.174 89 R CA 2.126 58.145 56.100 -0.134 0.000 0.971 89 R CB 0.114 30.266 30.300 -0.246 0.000 0.863 89 R HN -0.657 7.431 8.270 -0.116 0.113 0.439 90 L N 0.378 121.469 121.223 -0.219 0.000 1.997 90 L HA -0.385 3.819 4.340 -0.226 0.000 0.216 90 L C 1.886 178.750 176.870 -0.009 0.000 1.074 90 L CA 3.765 58.508 54.840 -0.161 0.000 0.763 90 L CB -0.381 41.572 42.059 -0.177 0.000 0.890 90 L HN 0.464 8.542 8.230 -0.253 0.000 0.434 91 E N -2.668 117.520 120.200 -0.021 0.000 2.152 91 E HA -0.321 4.036 4.350 0.011 0.000 0.192 91 E C 2.575 179.187 176.600 0.021 0.000 0.983 91 E CA 3.172 59.574 56.400 0.003 0.000 0.818 91 E CB -0.391 29.303 29.700 -0.010 0.000 0.758 91 E HN -0.207 8.009 8.360 -0.050 0.114 0.467 92 E N -0.389 119.832 120.200 0.034 0.000 2.122 92 E HA -0.184 4.185 4.350 0.031 0.000 0.190 92 E C 2.101 178.765 176.600 0.107 0.000 0.977 92 E CA 1.988 58.420 56.400 0.053 0.000 0.820 92 E CB -0.392 29.336 29.700 0.048 0.000 0.770 92 E HN -0.814 7.444 8.360 0.018 0.113 0.462 93 F N 0.620 120.566 119.950 -0.006 0.000 2.186 93 F HA -0.248 4.310 4.527 0.053 0.000 0.299 93 F C 1.335 177.166 175.800 0.052 0.000 1.090 93 F CA 2.203 60.227 58.000 0.040 0.000 1.307 93 F CB 0.292 39.336 39.000 0.074 0.000 1.019 93 F HN 0.310 8.742 8.300 0.220 0.000 0.489 94 S N -0.733 114.954 115.700 -0.022 0.000 2.402 94 S HA -0.465 3.919 4.470 -0.143 0.000 0.233 94 S C 1.927 176.463 174.600 -0.106 0.000 1.030 94 S CA 4.120 62.269 58.200 -0.085 0.000 1.003 94 S CB -0.226 62.976 63.200 0.003 0.000 0.813 94 S HN -0.191 8.178 8.310 0.109 0.006 0.477 95 R N -0.189 120.271 120.500 -0.065 0.000 2.094 95 R HA -0.373 3.945 4.340 -0.035 0.000 0.239 95 R C 1.934 178.188 176.300 -0.077 0.000 1.137 95 R CA 3.795 59.866 56.100 -0.048 0.000 0.943 95 R CB -0.680 29.611 30.300 -0.015 0.000 0.850 95 R HN -0.670 7.447 8.270 -0.029 0.135 0.433 96 E N -2.130 117.996 120.200 -0.123 0.000 2.023 96 E HA -0.297 4.018 4.350 -0.059 0.000 0.196 96 E C 2.691 179.203 176.600 -0.146 0.000 1.003 96 E CA 2.947 59.270 56.400 -0.129 0.000 0.809 96 E CB -0.663 28.947 29.700 -0.150 0.000 0.755 96 E HN -0.541 7.743 8.360 -0.126 0.000 0.449 97 V N -0.176 119.565 119.914 -0.288 0.000 2.282 97 V HA -0.546 3.539 4.120 -0.057 0.000 0.249 97 V C 1.960 178.071 176.094 0.028 0.000 1.057 97 V CA 4.162 66.377 62.300 -0.142 0.000 1.032 97 V CB -0.349 31.324 31.823 -0.250 0.000 0.645 97 V HN -0.396 7.495 8.190 -0.499 0.000 0.447 98 R N -0.802 119.681 120.500 -0.028 0.000 2.075 98 R HA -0.234 4.369 4.340 0.020 -0.251 0.232 98 R C 2.912 179.194 176.300 -0.031 0.000 1.126 98 R CA 2.957 59.052 56.100 -0.009 0.000 0.963 98 R CB -0.167 30.121 30.300 -0.020 0.000 0.858 98 R HN 0.114 8.336 8.270 -0.081 0.000 0.435 99 R N -0.808 119.670 120.500 -0.036 0.000 2.159 99 R HA -0.232 4.081 4.340 -0.044 0.000 0.237 99 R C 1.831 178.097 176.300 -0.055 0.000 1.131 99 R CA 2.394 58.470 56.100 -0.041 0.000 0.982 99 R CB -0.212 30.070 30.300 -0.029 0.000 0.868 99 R HN -0.056 8.190 8.270 -0.041 0.000 0.453 100 R N -3.999 116.480 120.500 -0.034 0.000 2.335 100 R HA -0.016 4.285 4.340 -0.065 0.000 0.223 100 R C -0.400 175.700 176.300 -0.334 0.000 0.940 100 R CA -0.057 56.010 56.100 -0.056 0.000 1.086 100 R CB -0.197 30.183 30.300 0.134 0.000 1.073 100 R HN -0.479 7.651 8.270 0.001 0.141 0.504 101 G N -2.288 106.322 108.800 -0.317 0.000 2.157 101 G HA2 -0.335 3.462 3.960 -0.273 0.000 0.239 101 G HA3 -0.335 3.279 3.960 -0.577 0.000 0.239 101 G C -0.388 174.176 174.900 -0.560 0.000 0.982 101 G CA 0.058 44.882 45.100 -0.461 0.000 0.650 101 G HN -0.226 7.769 8.290 -0.166 0.195 0.527 102 F N 1.235 121.161 119.950 -0.041 0.000 2.388 102 F HA 0.202 4.713 4.527 -0.025 0.000 0.358 102 F C -0.567 175.213 175.800 -0.032 0.000 1.122 102 F CA -2.079 55.901 58.000 -0.034 0.000 1.056 102 F CB 0.916 39.894 39.000 -0.037 0.000 1.155 102 F HN -0.730 7.458 8.300 -0.106 0.048 0.461 103 E N 4.749 125.025 120.200 0.126 0.000 2.081 103 E HA -0.042 4.336 4.350 0.046 0.000 0.270 103 E C -1.424 175.226 176.600 0.082 0.000 1.180 103 E CA 0.122 56.565 56.400 0.072 0.000 0.926 103 E CB 0.142 29.868 29.700 0.043 0.000 1.035 103 E HN 0.652 9.086 8.360 0.122 0.000 0.418 104 V N 5.926 125.881 119.914 0.068 0.000 2.509 104 V HA 0.183 4.534 4.120 0.078 -0.184 0.284 104 V C -0.690 175.441 176.094 0.062 0.000 1.047 104 V CA -1.340 60.999 62.300 0.065 0.000 0.952 104 V CB 1.702 33.550 31.823 0.041 0.000 0.988 104 V HN -0.224 7.997 8.190 0.053 0.000 0.469 105 R N 8.858 129.406 120.500 0.081 0.000 2.393 105 R HA 0.371 4.748 4.340 0.061 0.000 0.315 105 R C -1.112 175.260 176.300 0.120 0.000 0.952 105 R CA -2.635 53.514 56.100 0.081 0.000 0.842 105 R CB 1.658 31.999 30.300 0.067 0.000 1.163 105 R HN 0.858 9.071 8.270 0.095 0.114 0.450 106 T N 1.371 115.985 114.554 0.101 0.000 2.799 106 T HA 0.635 5.261 4.350 0.154 -0.183 0.286 106 T C 0.055 174.830 174.700 0.125 0.000 0.973 106 T CA -1.469 60.699 62.100 0.114 0.000 1.035 106 T CB 0.978 69.884 68.868 0.062 0.000 0.932 106 T HN 0.251 8.534 8.240 0.073 0.000 0.469 107 V N 0.748 120.773 119.914 0.186 0.000 2.656 107 V HA 0.565 4.782 4.120 0.161 0.000 0.307 107 V C -0.065 176.120 176.094 0.152 0.000 1.051 107 V CA -2.123 60.315 62.300 0.230 0.000 0.893 107 V CB 2.980 35.042 31.823 0.399 0.000 0.999 107 V HN 0.511 8.831 8.190 0.217 0.000 0.426 108 T N 0.770 115.385 114.554 0.101 0.000 3.023 108 T HA 0.280 4.460 4.350 -0.284 0.000 0.249 108 T C 0.287 175.087 174.700 0.166 0.000 1.050 108 T CA -0.344 61.734 62.100 -0.037 0.000 1.088 108 T CB 0.818 69.672 68.868 -0.022 0.000 0.946 108 T HN 0.248 8.565 8.240 0.129 0.000 0.480 109 S N -0.255 115.639 115.700 0.322 0.000 2.570 109 S HA 0.433 5.178 4.470 0.459 0.000 0.286 109 S C -1.611 173.192 174.600 0.339 0.000 1.099 109 S CA -2.723 55.690 58.200 0.356 0.000 0.913 109 S CB 1.032 64.344 63.200 0.186 0.000 1.085 109 S HN -0.719 7.750 8.310 0.264 0.000 0.480 110 P HA -0.216 4.254 4.420 0.083 0.000 0.216 110 P C 1.141 178.513 177.300 0.120 0.000 1.153 110 P CA 2.723 65.914 63.100 0.152 0.000 0.858 110 P CB 0.234 32.014 31.700 0.134 0.000 0.789 111 D N -1.521 118.942 120.400 0.105 0.000 2.144 111 D HA -0.220 4.447 4.640 0.046 0.000 0.200 111 D C 2.009 178.340 176.300 0.051 0.000 0.978 111 D CA 4.050 58.089 54.000 0.064 0.000 0.833 111 D CB -0.800 40.032 40.800 0.054 0.000 0.961 111 D HN 0.305 8.744 8.370 0.115 0.000 0.470 112 D N -0.086 120.366 120.400 0.087 0.000 2.117 112 D HA -0.233 4.429 4.640 0.037 0.000 0.197 112 D C 2.139 178.474 176.300 0.059 0.000 0.987 112 D CA 3.453 57.497 54.000 0.074 0.000 0.829 112 D CB -0.298 40.566 40.800 0.106 0.000 0.961 112 D HN 0.016 8.456 8.370 0.116 0.000 0.460 113 F N 2.186 122.091 119.950 -0.074 0.000 2.102 113 F HA -0.205 4.240 4.527 -0.137 0.000 0.298 113 F C 1.279 176.954 175.800 -0.208 0.000 1.105 113 F CA 2.636 60.511 58.000 -0.208 0.000 1.239 113 F CB 0.501 39.170 39.000 -0.552 0.000 0.991 113 F HN 0.087 8.523 8.300 0.227 0.000 0.474 114 K N -0.438 119.853 120.400 -0.182 0.000 2.020 114 K HA -0.546 3.586 4.320 -0.313 0.000 0.212 114 K C 2.143 178.606 176.600 -0.228 0.000 1.050 114 K CA 4.011 60.168 56.287 -0.216 0.000 0.929 114 K CB -0.158 32.310 32.500 -0.053 0.000 0.714 114 K HN 0.283 8.367 8.250 0.017 0.176 0.443 115 K N -1.924 118.391 120.400 -0.141 0.000 2.001 115 K HA -0.347 3.917 4.320 -0.094 0.000 0.208 115 K C 2.665 179.178 176.600 -0.146 0.000 1.048 115 K CA 3.334 59.556 56.287 -0.109 0.000 0.932 115 K CB -0.036 32.431 32.500 -0.056 0.000 0.715 115 K HN -0.068 8.126 8.250 -0.094 0.000 0.437 116 S N 0.233 115.833 115.700 -0.168 0.000 2.368 116 S HA -0.323 4.083 4.470 -0.106 0.000 0.225 116 S C 1.690 176.143 174.600 -0.246 0.000 1.030 116 S CA 3.755 61.857 58.200 -0.163 0.000 0.999 116 S CB -0.190 62.941 63.200 -0.115 0.000 0.844 116 S HN -0.183 8.035 8.310 -0.153 0.000 0.459 117 L N 2.842 123.794 121.223 -0.452 0.000 2.017 117 L HA -0.321 3.773 4.340 -0.410 0.000 0.208 117 L C 1.424 178.124 176.870 -0.284 0.000 1.073 117 L CA 3.294 57.838 54.840 -0.494 0.000 0.745 117 L CB -0.407 41.121 42.059 -0.885 0.000 0.894 117 L HN 0.415 8.187 8.230 -0.587 0.106 0.432 118 E N -1.881 118.180 120.200 -0.233 0.000 2.097 118 E HA -0.402 3.889 4.350 -0.099 0.000 0.196 118 E C 2.788 179.337 176.600 -0.085 0.000 1.000 118 E CA 3.060 59.386 56.400 -0.124 0.000 0.804 118 E CB -0.760 28.884 29.700 -0.094 0.000 0.740 118 E HN -0.456 7.736 8.360 -0.280 0.000 0.454 119 R N -1.310 119.133 120.500 -0.095 0.000 2.064 119 R HA -0.210 4.105 4.340 -0.042 0.000 0.228 119 R C 2.598 178.864 176.300 -0.057 0.000 1.144 119 R CA 1.855 57.917 56.100 -0.062 0.000 0.932 119 R CB -0.478 29.787 30.300 -0.060 0.000 0.833 119 R HN -0.449 7.663 8.270 -0.122 0.085 0.429 120 L N -0.471 120.703 121.223 -0.081 0.000 2.013 120 L HA -0.324 3.991 4.340 -0.042 0.000 0.212 120 L C 2.583 179.418 176.870 -0.058 0.000 1.073 120 L CA 3.128 57.928 54.840 -0.067 0.000 0.753 120 L CB -0.490 41.517 42.059 -0.086 0.000 0.890 120 L HN 0.146 8.311 8.230 -0.109 0.000 0.432 121 I N -2.817 117.700 120.570 -0.088 0.000 2.194 121 I HA -0.519 3.592 4.170 -0.099 0.000 0.246 121 I C 2.204 178.344 176.117 0.038 0.000 1.093 121 I CA 4.280 65.543 61.300 -0.061 0.000 1.355 121 I CB -0.517 37.437 38.000 -0.077 0.000 1.046 121 I HN 0.343 8.479 8.210 -0.124 0.000 0.413 122 R N -2.896 117.623 120.500 0.033 0.000 2.148 122 R HA -0.265 4.145 4.340 0.117 0.000 0.223 122 R C 2.148 178.470 176.300 0.037 0.000 1.088 122 R CA 2.788 58.925 56.100 0.061 0.000 0.985 122 R CB -0.160 30.163 30.300 0.038 0.000 0.880 122 R HN -0.562 7.703 8.270 0.001 0.006 0.451 123 E N -1.330 118.879 120.200 0.015 0.000 2.030 123 E HA -0.168 4.182 4.350 0.000 0.000 0.189 123 E C 1.887 178.504 176.600 0.027 0.000 0.974 123 E CA 1.863 58.268 56.400 0.008 0.000 0.807 123 E CB 0.405 30.103 29.700 -0.004 0.000 0.771 123 E HN -0.549 7.676 8.360 0.003 0.136 0.451 124 V N -2.173 117.758 119.914 0.028 0.000 2.626 124 V HA -0.177 3.968 4.120 0.042 0.000 0.252 124 V C -0.362 175.783 176.094 0.084 0.000 1.067 124 V CA 0.918 63.244 62.300 0.044 0.000 1.081 124 V CB 0.897 32.736 31.823 0.025 0.000 0.686 124 V HN 0.059 8.149 8.190 0.013 0.108 0.468 125 G N -0.522 108.341 108.800 0.106 0.000 2.951 125 G HA2 -0.124 3.951 3.960 0.192 0.000 0.508 125 G HA3 -0.124 3.944 3.960 0.179 0.000 0.508 125 G C -1.722 173.300 174.900 0.204 0.000 1.203 125 G CA -0.670 44.531 45.100 0.169 0.000 1.209 125 G HN -0.707 7.613 8.290 0.086 0.021 0.552 126 S N 3.859 119.697 115.700 0.229 0.000 2.652 126 S HA 0.231 5.059 4.470 0.596 0.000 0.267 126 S C 1.257 175.920 174.600 0.105 0.000 1.201 126 S CA -1.454 56.943 58.200 0.328 0.000 0.996 126 S CB 2.404 65.750 63.200 0.244 0.000 1.054 126 S HN -0.047 8.406 8.310 0.238 0.000 0.561 127 L N -6.212 114.937 121.223 -0.123 0.000 2.265 127 L HA -0.047 4.049 4.340 -0.406 0.000 0.215 127 L C -0.002 176.492 176.870 -0.627 0.000 1.117 127 L CA 1.212 55.764 54.840 -0.480 0.000 0.782 127 L CB -0.218 41.421 42.059 -0.699 0.000 0.914 127 L HN 0.341 8.527 8.230 -0.073 0.000 0.441 128 E N -0.535 119.397 120.200 -0.447 0.000 2.029 128 E HA -0.151 3.903 4.350 -0.494 0.000 0.276 128 E C 0.144 176.374 176.600 -0.617 0.000 1.163 128 E CA -0.718 55.358 56.400 -0.540 0.000 0.909 128 E CB -0.136 29.258 29.700 -0.510 0.000 1.046 128 E HN -0.630 7.523 8.360 -0.281 0.038 0.406 129 H N 5.593 124.497 119.070 -0.277 0.000 2.524 129 H HA -0.219 4.238 4.556 -0.165 0.000 0.282 129 H C 1.020 176.146 175.328 -0.337 0.000 1.016 129 H CA 2.802 58.695 56.048 -0.258 0.000 1.270 129 H CB -0.100 29.548 29.762 -0.190 0.000 1.394 129 H HN 0.418 8.392 8.280 -0.510 0.000 0.568 130 H N -5.641 113.397 119.070 -0.054 0.000 2.828 130 H HA -0.471 4.134 4.556 0.082 0.000 0.088 130 H C -0.073 175.279 175.328 0.040 0.000 0.590 130 H CA 3.123 59.173 56.048 0.004 0.000 1.697 130 H CB -1.671 28.087 29.762 -0.007 0.000 1.949 130 H HN 0.154 8.190 8.280 -0.339 0.041 0.926 131 H N 3.636 122.862 119.070 0.260 0.000 3.325 131 H HA -0.049 4.480 4.556 -0.044 0.000 0.242 131 H C -0.357 175.055 175.328 0.140 0.000 1.117 131 H CA -0.273 55.829 56.048 0.090 0.000 1.470 131 H CB -1.181 28.625 29.762 0.073 0.000 1.573 131 H HN -0.224 7.912 8.280 -0.192 0.029 0.501 132 H N 1.697 120.904 119.070 0.229 0.000 2.499 132 H HA 0.301 5.040 4.556 0.306 0.000 0.340 132 H C -0.231 175.252 175.328 0.258 0.000 1.148 132 H CA -1.440 54.757 56.048 0.249 0.000 1.215 132 H CB 1.450 31.316 29.762 0.173 0.000 1.529 132 H HN -0.148 7.869 8.280 -0.439 0.000 0.510 133 H N 1.207 120.413 119.070 0.226 0.000 2.448 133 H HA -0.203 4.405 4.556 0.087 0.000 0.292 133 H C 0.639 176.100 175.328 0.220 0.000 1.035 133 H CA 0.798 56.941 56.048 0.158 0.000 1.349 133 H CB 0.427 30.262 29.762 0.122 0.000 1.425 133 H HN 0.517 9.158 8.280 0.602 0.000 0.539 134 H N 0.000 119.271 119.070 0.334 0.000 2.539 134 H HA 0.000 4.656 4.556 0.166 0.000 0.296 134 H CA 0.000 56.179 56.048 0.219 0.000 1.023 134 H CB 0.000 29.829 29.762 0.112 0.000 1.292 134 H HN 0.000 8.600 8.280 0.534 0.000 0.496