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 2yuh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSWV CGFSNLESQV LEKRASELHQ RDVLLTELSN CTVRLYGNPN DATA SEQUENCE TLRLTKAHSC KLLCGPVSTS VFLEDCSDCV LAVACQQLRI HSTKDTRIFL DATA SEQUENCE QVTSRAIVED CSGIQFAPYT WSYPEIDKDF ESSGLDRSKN NWNDVDDFNW DATA SEQUENCE LARDMASPNW SILPEEERNI QWDSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N -0.994 114.711 115.700 0.008 0.000 2.325 2 S HA 0.103 4.579 4.470 0.011 0.000 0.214 2 S C 0.243 174.856 174.600 0.021 0.000 1.031 2 S CA 0.947 59.155 58.200 0.014 0.000 0.972 2 S CB 0.697 63.906 63.200 0.016 0.000 0.908 2 S HN -0.038 8.275 8.310 0.005 0.000 0.453 3 S N -0.359 115.360 115.700 0.032 0.000 2.697 3 S HA 0.192 4.682 4.470 0.034 0.000 0.289 3 S C -0.390 174.246 174.600 0.061 0.000 1.149 3 S CA -0.712 57.515 58.200 0.045 0.000 0.850 3 S CB 1.305 64.538 63.200 0.055 0.000 1.151 3 S HN -0.532 7.798 8.310 0.033 0.000 0.491 4 G N 0.242 109.085 108.800 0.071 0.000 2.797 4 G HA2 0.319 4.327 3.960 0.081 0.000 0.211 4 G HA3 0.319 4.319 3.960 0.067 0.000 0.211 4 G C -0.475 174.523 174.900 0.164 0.000 1.236 4 G CA -0.003 45.152 45.100 0.091 0.000 0.833 4 G HN 0.093 8.419 8.290 0.060 0.000 0.624 5 S N 1.686 117.455 115.700 0.114 0.000 2.594 5 S HA 0.134 4.717 4.470 0.189 0.000 0.322 5 S C -1.044 173.570 174.600 0.023 0.000 1.085 5 S CA -0.371 57.887 58.200 0.097 0.000 1.116 5 S CB -0.090 63.138 63.200 0.046 0.000 0.979 5 S HN 0.033 8.386 8.310 0.073 0.000 0.465 6 S N 4.106 119.804 115.700 -0.003 0.000 2.582 6 S HA -0.001 4.422 4.470 -0.078 0.000 0.287 6 S C -0.648 173.876 174.600 -0.126 0.000 1.146 6 S CA 0.105 58.273 58.200 -0.053 0.000 0.941 6 S CB 0.873 64.073 63.200 -0.001 0.000 1.115 6 S HN 0.171 8.502 8.310 0.036 0.000 0.458 7 G N 1.863 110.555 108.800 -0.180 0.000 2.870 7 G HA2 -0.260 3.588 3.960 -0.188 0.000 0.685 7 G HA3 -0.260 3.612 3.960 -0.148 0.000 0.685 7 G C -0.892 173.740 174.900 -0.448 0.000 1.556 7 G CA -0.542 44.426 45.100 -0.221 0.000 1.042 7 G HN -0.110 8.087 8.290 -0.154 0.000 0.592 8 S N 0.085 115.552 115.700 -0.389 0.000 2.601 8 S HA 0.078 4.047 4.470 -0.834 0.000 0.271 8 S C 0.043 174.419 174.600 -0.374 0.000 1.305 8 S CA 0.171 58.066 58.200 -0.508 0.000 1.022 8 S CB 0.936 63.972 63.200 -0.274 0.000 0.940 8 S HN -0.052 8.106 8.310 -0.253 0.000 0.525 9 W N 3.828 125.108 121.300 -0.034 0.000 2.449 9 W HA 0.209 4.846 4.660 -0.038 0.000 0.331 9 W C -1.317 175.175 176.519 -0.045 0.000 1.119 9 W CA -0.755 56.567 57.345 -0.038 0.000 1.240 9 W CB 0.670 30.107 29.460 -0.037 0.000 1.251 9 W HN 0.223 8.138 8.180 -0.441 0.000 0.576 10 V N 1.196 121.214 119.914 0.174 0.000 2.376 10 V HA 0.254 4.407 4.120 0.055 0.000 0.287 10 V C -0.975 175.134 176.094 0.025 0.000 1.015 10 V CA -0.265 62.074 62.300 0.065 0.000 0.834 10 V CB 1.351 33.187 31.823 0.022 0.000 1.001 10 V HN -0.035 8.272 8.190 0.195 0.000 0.428 11 C N 7.136 126.428 119.300 -0.013 0.000 3.173 11 C HA 0.450 4.853 4.460 -0.095 0.000 0.310 11 C C -1.959 172.934 174.990 -0.160 0.000 1.306 11 C CA -1.123 57.837 59.018 -0.097 0.000 1.426 11 C CB 2.876 30.544 27.740 -0.120 0.000 1.800 11 C HN 0.305 8.536 8.230 0.002 0.000 0.470 12 G N 1.913 110.543 108.800 -0.282 0.000 2.529 12 G HA2 0.383 4.125 3.960 -0.364 0.000 0.238 12 G HA3 0.383 4.514 3.960 -0.157 -0.265 0.238 12 G C -2.042 172.518 174.900 -0.567 0.000 1.207 12 G CA 0.128 45.026 45.100 -0.337 0.000 0.928 12 G HN 0.039 8.149 8.290 -0.299 0.000 0.495 13 F N 0.543 120.500 119.950 0.011 0.000 2.585 13 F HA 0.390 4.923 4.527 0.010 0.000 0.319 13 F C -1.898 173.908 175.800 0.011 0.000 1.165 13 F CA -0.613 57.394 58.000 0.010 0.000 0.949 13 F CB 3.396 42.402 39.000 0.010 0.000 1.218 13 F HN 0.067 8.392 8.300 0.041 0.000 0.453 14 S N 1.355 117.183 115.700 0.213 0.000 2.671 14 S HA 0.280 4.867 4.470 0.115 -0.047 0.277 14 S C -0.840 173.819 174.600 0.098 0.000 1.165 14 S CA -1.654 56.619 58.200 0.121 0.000 0.822 14 S CB 3.455 66.700 63.200 0.075 0.000 1.150 14 S HN -0.056 8.398 8.310 0.240 0.000 0.479 15 N N -1.868 116.871 118.700 0.065 0.000 2.754 15 N HA -0.412 4.446 4.740 0.039 -0.095 0.248 15 N C -1.462 174.072 175.510 0.041 0.000 1.093 15 N CA 1.507 54.586 53.050 0.048 0.000 0.699 15 N CB -0.820 37.694 38.487 0.045 0.000 1.016 15 N HN 0.034 8.450 8.380 0.060 0.000 0.552 16 L N -2.883 118.363 121.223 0.038 0.000 2.354 16 L HA 0.258 4.604 4.340 0.011 0.000 0.264 16 L C -1.564 175.312 176.870 0.009 0.000 1.008 16 L CA -1.291 53.559 54.840 0.016 0.000 0.819 16 L CB 3.466 45.526 42.059 0.001 0.000 1.339 16 L HN -0.742 7.507 8.230 0.046 0.009 0.420 17 E N -0.174 120.025 120.200 -0.002 0.000 2.291 17 E HA 0.435 5.015 4.350 0.000 -0.230 0.276 17 E C -0.917 175.678 176.600 -0.010 0.000 0.896 17 E CA -1.020 55.377 56.400 -0.004 0.000 0.774 17 E CB 2.964 32.661 29.700 -0.006 0.000 1.227 17 E HN 0.037 8.392 8.360 -0.008 0.000 0.413 18 S N 1.670 117.366 115.700 -0.007 0.000 3.641 18 S HA -0.368 4.300 4.470 -0.001 -0.199 0.346 18 S C -1.268 173.325 174.600 -0.013 0.000 1.074 18 S CA 1.794 59.990 58.200 -0.007 0.000 1.026 18 S CB -0.836 62.359 63.200 -0.008 0.000 0.908 18 S HN 0.203 8.423 8.310 -0.003 0.089 0.479 19 Q N -2.201 117.586 119.800 -0.022 0.000 2.306 19 Q HA 0.103 4.420 4.340 -0.037 0.000 0.269 19 Q C -2.422 173.551 176.000 -0.046 0.000 1.053 19 Q CA -1.366 54.411 55.803 -0.043 0.000 0.879 19 Q CB 3.623 32.319 28.738 -0.071 0.000 1.344 19 Q HN -0.153 8.093 8.270 -0.018 0.014 0.464 20 V N 0.217 120.094 119.914 -0.062 0.000 2.604 20 V HA 0.843 5.157 4.120 -0.033 -0.214 0.305 20 V C -0.441 175.593 176.094 -0.100 0.000 1.043 20 V CA -1.146 61.124 62.300 -0.050 0.000 0.888 20 V CB 2.178 33.993 31.823 -0.012 0.000 0.995 20 V HN 0.087 8.235 8.190 -0.071 0.000 0.429 21 L N 5.358 126.528 121.223 -0.088 0.000 2.371 21 L HA 0.417 4.657 4.340 -0.166 0.000 0.262 21 L C -1.548 175.322 176.870 0.001 0.000 1.006 21 L CA -1.132 53.636 54.840 -0.121 0.000 0.818 21 L CB 3.396 45.322 42.059 -0.221 0.000 1.354 21 L HN 0.868 9.070 8.230 -0.047 0.000 0.415 22 E N -0.080 120.150 120.200 0.049 0.000 2.313 22 E HA 0.460 5.119 4.350 0.131 -0.230 0.280 22 E C -1.484 175.214 176.600 0.164 0.000 0.898 22 E CA -0.802 55.678 56.400 0.133 0.000 0.803 22 E CB 3.337 33.134 29.700 0.162 0.000 1.286 22 E HN 0.214 8.588 8.360 0.024 0.000 0.401 23 K N 4.214 124.721 120.400 0.178 0.000 2.259 23 K HA 0.541 5.172 4.320 0.167 -0.211 0.252 23 K C -0.934 175.789 176.600 0.206 0.000 0.936 23 K CA -1.380 55.011 56.287 0.173 0.000 0.810 23 K CB 3.257 35.845 32.500 0.147 0.000 1.143 23 K HN -0.108 8.230 8.250 0.146 0.000 0.427 24 R N 0.831 121.430 120.500 0.166 0.000 2.810 24 R HA 0.400 5.005 4.340 0.253 -0.113 0.245 24 R C 0.667 177.026 176.300 0.098 0.000 1.168 24 R CA -1.136 55.062 56.100 0.163 0.000 1.096 24 R CB 2.807 33.173 30.300 0.111 0.000 1.259 24 R HN 0.695 9.387 8.270 0.134 -0.342 0.518 25 A N 0.438 123.297 122.820 0.066 0.000 1.898 25 A HA -0.285 4.044 4.320 0.015 0.000 0.216 25 A C 1.513 179.027 177.584 -0.117 0.000 1.181 25 A CA 3.578 55.608 52.037 -0.011 0.000 0.620 25 A CB -0.365 18.620 19.000 -0.025 0.000 0.819 25 A HN 0.534 8.735 8.150 0.086 0.000 0.442 26 S N -1.503 114.134 115.700 -0.105 0.000 2.399 26 S HA -0.368 3.900 4.470 -0.337 0.000 0.231 26 S C 2.150 176.751 174.600 0.000 0.000 1.022 26 S CA 3.674 61.797 58.200 -0.128 0.000 0.983 26 S CB -0.902 62.273 63.200 -0.042 0.000 0.803 26 S HN 0.241 8.523 8.310 -0.047 0.000 0.480 27 E N 1.212 121.434 120.200 0.037 0.000 2.016 27 E HA -0.177 4.213 4.350 0.067 0.000 0.190 27 E C 1.625 178.282 176.600 0.095 0.000 0.985 27 E CA 2.100 58.542 56.400 0.070 0.000 0.802 27 E CB -0.117 29.631 29.700 0.080 0.000 0.762 27 E HN -0.193 8.075 8.360 0.032 0.111 0.448 28 L N -2.902 118.377 121.223 0.093 0.000 1.948 28 L HA -0.270 4.131 4.340 0.102 0.000 0.212 28 L C 0.345 177.342 176.870 0.211 0.000 1.074 28 L CA 1.750 56.660 54.840 0.115 0.000 0.753 28 L CB 0.521 42.631 42.059 0.085 0.000 0.888 28 L HN -0.281 7.995 8.230 0.077 0.000 0.432 29 H N -4.986 114.133 119.070 0.082 0.000 2.748 29 H HA -0.388 4.241 4.556 0.077 -0.026 0.322 29 H C -1.579 173.809 175.328 0.100 0.000 1.208 29 H CA -0.260 55.844 56.048 0.093 0.000 1.151 29 H CB -1.689 28.142 29.762 0.114 0.000 1.505 29 H HN -0.423 7.912 8.280 0.092 0.000 0.429 30 Q N -4.602 115.316 119.800 0.197 0.000 2.416 30 Q HA -0.354 4.128 4.340 0.079 -0.094 0.353 30 Q C -1.654 174.414 176.000 0.114 0.000 1.408 30 Q CA 0.948 56.824 55.803 0.120 0.000 0.939 30 Q CB -0.828 27.970 28.738 0.100 0.000 1.112 30 Q HN -0.171 8.189 8.270 0.150 0.000 0.321 31 R N -0.160 120.400 120.500 0.100 0.000 2.774 31 R HA 0.202 4.596 4.340 0.090 0.000 0.272 31 R C -2.032 174.300 176.300 0.053 0.000 1.000 31 R CA -1.332 54.829 56.100 0.103 0.000 0.906 31 R CB 3.834 34.234 30.300 0.167 0.000 1.227 31 R HN -0.389 7.931 8.270 0.083 0.000 0.468 32 D N 2.475 122.899 120.400 0.039 0.000 2.317 32 D HA 0.231 5.092 4.640 0.012 -0.214 0.252 32 D C -0.883 175.420 176.300 0.006 0.000 1.174 32 D CA 0.013 54.021 54.000 0.014 0.000 0.866 32 D CB 1.144 41.942 40.800 -0.003 0.000 1.127 32 D HN 0.243 8.645 8.370 0.053 0.000 0.467 33 V N 5.906 125.822 119.914 0.002 0.000 2.407 33 V HA 0.214 4.484 4.120 -0.029 -0.167 0.278 33 V C -1.350 174.740 176.094 -0.006 0.000 1.037 33 V CA -0.858 61.437 62.300 -0.009 0.000 0.900 33 V CB 0.670 32.495 31.823 0.003 0.000 0.983 33 V HN -0.224 7.972 8.190 0.009 0.000 0.459 34 L N 8.129 129.339 121.223 -0.022 0.000 2.294 34 L HA 0.410 4.750 4.340 -0.000 0.000 0.283 34 L C -1.887 174.992 176.870 0.015 0.000 1.015 34 L CA -0.755 54.079 54.840 -0.009 0.000 0.831 34 L CB 2.139 44.183 42.059 -0.025 0.000 1.217 34 L HN -0.312 7.887 8.230 -0.050 0.000 0.420 35 L N 7.038 128.282 121.223 0.036 0.000 2.377 35 L HA 0.713 5.331 4.340 0.082 -0.228 0.270 35 L C -1.346 175.555 176.870 0.053 0.000 0.991 35 L CA -1.205 53.672 54.840 0.062 0.000 0.851 35 L CB 1.015 43.116 42.059 0.071 0.000 1.218 35 L HN -0.125 8.123 8.230 0.030 0.000 0.420 36 T N 1.374 115.960 114.554 0.053 0.000 2.843 36 T HA 0.423 5.000 4.350 0.048 -0.198 0.302 36 T C -0.624 174.106 174.700 0.050 0.000 1.232 36 T CA -2.302 59.826 62.100 0.046 0.000 1.009 36 T CB 1.899 70.785 68.868 0.031 0.000 1.254 36 T HN 0.160 8.436 8.240 0.060 0.000 0.504 37 E N -0.324 119.905 120.200 0.047 0.000 2.586 37 E HA -0.430 3.948 4.350 0.047 0.000 0.259 37 E C -2.123 174.507 176.600 0.050 0.000 1.107 37 E CA 1.697 58.124 56.400 0.046 0.000 0.754 37 E CB -1.475 28.248 29.700 0.038 0.000 1.335 37 E HN 0.241 8.628 8.360 0.046 0.000 0.411 38 L N -3.574 117.683 121.223 0.057 0.000 2.335 38 L HA 0.588 5.114 4.340 0.045 -0.159 0.268 38 L C -0.343 176.561 176.870 0.056 0.000 1.016 38 L CA -0.891 53.982 54.840 0.054 0.000 0.805 38 L CB 2.977 45.072 42.059 0.059 0.000 1.311 38 L HN -0.833 7.411 8.230 0.062 0.024 0.456 39 S N -2.744 112.979 115.700 0.039 0.000 2.590 39 S HA 0.306 5.045 4.470 0.057 -0.235 0.286 39 S C -1.113 173.495 174.600 0.012 0.000 1.147 39 S CA 0.035 58.252 58.200 0.028 0.000 0.963 39 S CB 2.083 65.278 63.200 -0.009 0.000 1.124 39 S HN -0.296 8.033 8.310 0.032 0.000 0.458 40 N N 1.808 120.521 118.700 0.022 0.000 2.747 40 N HA -0.461 4.506 4.740 0.029 -0.209 0.249 40 N C -2.106 173.415 175.510 0.019 0.000 1.107 40 N CA 1.621 54.682 53.050 0.017 0.000 0.707 40 N CB -0.379 38.106 38.487 -0.003 0.000 1.054 40 N HN 0.170 8.488 8.380 0.041 0.087 0.555 41 C N -0.971 118.344 119.300 0.025 0.000 2.303 41 C HA 0.466 5.068 4.460 0.005 -0.139 0.326 41 C C -0.718 174.286 174.990 0.022 0.000 1.285 41 C CA -2.465 56.561 59.018 0.014 0.000 1.675 41 C CB 1.401 29.146 27.740 0.009 0.000 2.289 41 C HN -0.615 7.611 8.230 0.034 0.025 0.512 42 T N 8.388 122.953 114.554 0.019 0.000 2.799 42 T HA 0.293 4.665 4.350 0.038 0.000 0.286 42 T C -1.531 173.173 174.700 0.007 0.000 0.973 42 T CA -1.102 61.016 62.100 0.029 0.000 1.035 42 T CB 0.958 69.859 68.868 0.054 0.000 0.932 42 T HN 0.590 8.836 8.240 0.010 0.000 0.469 43 V N 5.627 125.539 119.914 -0.003 0.000 2.482 43 V HA 0.420 4.721 4.120 -0.010 -0.186 0.295 43 V C -1.853 174.202 176.094 -0.066 0.000 1.026 43 V CA -1.049 61.241 62.300 -0.017 0.000 0.856 43 V CB 1.567 33.393 31.823 0.006 0.000 1.001 43 V HN 0.115 8.303 8.190 -0.005 0.000 0.424 44 R N 6.570 127.040 120.500 -0.049 0.000 2.247 44 R HA 0.391 4.680 4.340 -0.265 -0.108 0.329 44 R C -0.760 175.347 176.300 -0.321 0.000 1.014 44 R CA -1.266 54.738 56.100 -0.159 0.000 0.907 44 R CB 0.321 30.670 30.300 0.081 0.000 1.146 44 R HN 0.802 9.076 8.270 0.008 0.000 0.499 45 L N 3.172 124.099 121.223 -0.492 0.000 2.416 45 L HA 0.427 4.816 4.340 -0.144 -0.136 0.262 45 L C -0.273 176.140 176.870 -0.762 0.000 1.093 45 L CA -0.846 53.763 54.840 -0.384 0.000 0.801 45 L CB 1.733 43.676 42.059 -0.193 0.000 1.191 45 L HN 0.606 8.556 8.230 -0.466 0.000 0.459 46 Y N -1.904 118.433 120.300 0.061 0.000 2.274 46 Y HA 0.165 4.768 4.550 0.089 0.000 0.323 46 Y C -1.118 174.819 175.900 0.061 0.000 1.171 46 Y CA -0.220 57.924 58.100 0.074 0.000 1.163 46 Y CB 1.577 40.091 38.460 0.090 0.000 1.183 46 Y HN 0.032 8.352 8.280 0.067 0.000 0.424 47 G N 3.578 112.474 108.800 0.160 0.000 2.458 47 G HA2 -0.100 3.923 3.960 0.103 0.000 0.066 47 G HA3 -0.100 3.906 3.960 0.076 0.000 0.066 47 G C -2.840 172.084 174.900 0.041 0.000 0.986 47 G CA 0.564 45.721 45.100 0.094 0.000 1.131 47 G HN -0.087 8.290 8.290 0.144 0.000 0.453 48 N N 1.359 120.071 118.700 0.020 0.000 3.153 48 N HA 0.287 5.001 4.740 -0.042 0.000 0.208 48 N C -2.878 172.636 175.510 0.007 0.000 1.462 48 N CA -1.545 51.499 53.050 -0.009 0.000 0.754 48 N CB 2.008 40.489 38.487 -0.010 0.000 1.558 48 N HN 0.021 8.419 8.380 0.031 0.000 0.605 49 P HA 0.220 4.732 4.420 0.043 -0.066 0.274 49 P C -0.916 176.387 177.300 0.005 0.000 1.256 49 P CA -0.440 62.669 63.100 0.016 0.000 0.795 49 P CB 2.450 34.154 31.700 0.005 0.000 1.038 50 N N -0.807 117.901 118.700 0.014 0.000 2.132 50 N HA -0.170 4.569 4.740 -0.003 0.000 0.187 50 N C -1.270 174.242 175.510 0.004 0.000 1.038 50 N CA 2.349 55.400 53.050 0.002 0.000 0.846 50 N CB 1.666 40.150 38.487 -0.006 0.000 1.012 50 N HN 0.013 8.389 8.380 0.027 0.020 0.429 51 T N -0.970 113.591 114.554 0.013 0.000 3.011 51 T HA 0.252 4.740 4.350 0.042 -0.113 0.303 51 T C -1.879 172.845 174.700 0.039 0.000 0.997 51 T CA -0.051 62.071 62.100 0.036 0.000 1.007 51 T CB 2.580 71.473 68.868 0.042 0.000 1.017 51 T HN -0.927 7.320 8.240 0.011 0.000 0.443 52 L N 6.427 127.681 121.223 0.052 0.000 2.357 52 L HA 0.278 4.635 4.340 0.027 0.000 0.273 52 L C -1.835 175.093 176.870 0.096 0.000 1.080 52 L CA -0.482 54.385 54.840 0.045 0.000 0.803 52 L CB 2.640 44.706 42.059 0.012 0.000 1.174 52 L HN -0.073 8.188 8.230 0.053 0.000 0.443 53 R N 4.620 125.161 120.500 0.069 0.000 2.510 53 R HA 0.287 4.848 4.340 0.162 -0.124 0.287 53 R C -2.844 173.493 176.300 0.062 0.000 1.084 53 R CA -0.500 55.654 56.100 0.089 0.000 0.934 53 R CB 3.290 33.611 30.300 0.035 0.000 1.201 53 R HN 0.029 8.324 8.270 0.041 0.000 0.431 54 L N 8.681 129.950 121.223 0.076 0.000 2.415 54 L HA 0.757 5.303 4.340 0.047 -0.178 0.268 54 L C -2.412 174.493 176.870 0.059 0.000 0.984 54 L CA -0.441 54.432 54.840 0.055 0.000 0.853 54 L CB 3.490 45.574 42.059 0.042 0.000 1.215 54 L HN 0.494 8.790 8.230 0.109 0.000 0.419 55 T N 1.674 116.257 114.554 0.049 0.000 2.906 55 T HA 0.791 5.303 4.350 0.050 -0.133 0.295 55 T C -0.449 174.275 174.700 0.039 0.000 1.075 55 T CA -2.134 59.993 62.100 0.045 0.000 1.005 55 T CB 3.129 72.019 68.868 0.037 0.000 1.136 55 T HN 0.020 8.286 8.240 0.043 0.000 0.498 56 K N -1.855 118.567 120.400 0.037 0.000 3.071 56 K HA -0.502 4.009 4.320 0.039 -0.168 0.265 56 K C -1.833 174.802 176.600 0.058 0.000 1.060 56 K CA 1.294 57.606 56.287 0.042 0.000 0.767 56 K CB -2.274 30.249 32.500 0.038 0.000 1.241 56 K HN 0.612 8.706 8.250 0.035 0.177 0.486 57 A N -3.327 119.526 122.820 0.054 0.000 2.282 57 A HA 0.163 4.536 4.320 0.087 0.000 0.319 57 A C -2.112 175.538 177.584 0.109 0.000 1.121 57 A CA -0.989 51.093 52.037 0.075 0.000 0.836 57 A CB 2.769 21.803 19.000 0.057 0.000 1.146 57 A HN -0.917 7.240 8.150 0.039 0.015 0.494 58 H N 0.984 120.068 119.070 0.023 0.000 3.188 58 H HA 0.402 5.230 4.556 0.021 -0.259 0.325 58 H C -0.724 174.616 175.328 0.020 0.000 1.033 58 H CA -0.594 55.467 56.048 0.021 0.000 1.443 58 H CB 3.051 32.825 29.762 0.019 0.000 1.968 58 H HN -0.280 8.100 8.280 0.166 0.000 0.449 59 S N 2.813 118.714 115.700 0.334 0.000 3.635 59 S HA -0.411 4.339 4.470 0.160 -0.184 0.328 59 S C -1.217 173.446 174.600 0.104 0.000 1.135 59 S CA 1.259 59.567 58.200 0.180 0.000 0.942 59 S CB -1.295 61.969 63.200 0.108 0.000 0.930 59 S HN 0.499 8.902 8.310 0.314 0.095 0.512 60 C N -1.190 118.170 119.300 0.100 0.000 2.470 60 C HA 0.172 4.671 4.460 0.066 0.000 0.341 60 C C -1.378 173.654 174.990 0.070 0.000 1.190 60 C CA -1.904 57.158 59.018 0.073 0.000 1.904 60 C CB 3.389 31.169 27.740 0.067 0.000 2.354 60 C HN -0.717 7.560 8.230 0.111 0.020 0.509 61 K N 0.213 120.651 120.400 0.064 0.000 2.324 61 K HA 0.542 5.056 4.320 0.077 -0.147 0.253 61 K C -1.894 174.710 176.600 0.007 0.000 0.932 61 K CA -0.970 55.358 56.287 0.069 0.000 0.799 61 K CB 3.371 35.952 32.500 0.134 0.000 1.154 61 K HN -0.092 8.192 8.250 0.057 0.000 0.425 62 L N 4.177 125.376 121.223 -0.041 0.000 2.381 62 L HA 0.566 4.981 4.340 -0.107 -0.139 0.274 62 L C -2.441 174.268 176.870 -0.268 0.000 0.988 62 L CA -0.973 53.798 54.840 -0.115 0.000 0.824 62 L CB 3.822 45.838 42.059 -0.072 0.000 1.263 62 L HN 0.546 8.764 8.230 -0.019 0.000 0.410 63 L N 5.888 126.870 121.223 -0.401 0.000 2.406 63 L HA 0.658 4.665 4.340 -0.849 -0.176 0.270 63 L C -1.771 174.667 176.870 -0.721 0.000 0.982 63 L CA -0.673 53.690 54.840 -0.794 0.000 0.843 63 L CB 2.179 43.605 42.059 -1.055 0.000 1.225 63 L HN 0.239 8.285 8.230 -0.308 0.000 0.412 64 C N 2.541 121.497 119.300 -0.574 0.000 2.994 64 C HA 0.479 4.890 4.460 -0.368 -0.172 0.305 64 C C -1.153 173.738 174.990 -0.166 0.000 1.251 64 C CA -2.126 56.693 59.018 -0.332 0.000 1.478 64 C CB 3.467 31.080 27.740 -0.212 0.000 1.922 64 C HN 0.142 8.049 8.230 -0.538 0.000 0.472 65 G N 2.206 110.982 108.800 -0.040 0.000 2.647 65 G HA2 -0.040 4.021 3.960 0.168 0.000 0.271 65 G HA3 -0.040 3.932 3.960 0.019 0.000 0.271 65 G C -2.418 172.344 174.900 -0.231 0.000 1.300 65 G CA -0.507 44.590 45.100 -0.005 0.000 0.997 65 G HN 0.273 8.540 8.290 -0.040 0.000 0.533 66 P HA -0.249 3.978 4.420 -0.629 -0.184 0.260 66 P C -0.581 176.505 177.300 -0.356 0.000 1.207 66 P CA -0.185 62.534 63.100 -0.635 0.000 0.780 66 P CB 0.123 31.094 31.700 -1.216 0.000 0.789 67 V N 5.614 125.376 119.914 -0.252 0.000 3.178 67 V HA -0.331 3.717 4.120 -0.120 0.000 0.306 67 V C 0.170 176.188 176.094 -0.127 0.000 1.107 67 V CA 0.578 62.790 62.300 -0.146 0.000 1.195 67 V CB 1.370 33.134 31.823 -0.099 0.000 0.993 67 V HN -0.391 7.637 8.190 -0.269 0.000 0.493 68 S N 5.345 121.000 115.700 -0.074 0.000 2.345 68 S HA -0.156 4.274 4.470 -0.066 0.000 0.219 68 S C 0.834 175.410 174.600 -0.040 0.000 1.031 68 S CA 2.489 60.657 58.200 -0.053 0.000 0.984 68 S CB 0.188 63.372 63.200 -0.027 0.000 0.874 68 S HN 0.113 8.390 8.310 -0.056 0.000 0.451 69 T N -2.014 112.526 114.554 -0.023 0.000 3.395 69 T HA 0.140 4.484 4.350 -0.011 0.000 0.230 69 T C -0.586 174.106 174.700 -0.013 0.000 0.958 69 T CA 0.743 62.840 62.100 -0.006 0.000 1.377 69 T CB 1.747 70.629 68.868 0.022 0.000 1.124 69 T HN -0.277 7.952 8.240 -0.018 0.000 0.425 70 S N -0.571 115.135 115.700 0.010 0.000 2.661 70 S HA 0.216 4.652 4.470 -0.057 0.000 0.268 70 S C -2.293 172.319 174.600 0.021 0.000 1.162 70 S CA -0.205 57.981 58.200 -0.023 0.000 0.817 70 S CB 2.385 65.544 63.200 -0.069 0.000 1.141 70 S HN -0.375 7.961 8.310 0.043 0.000 0.477 71 V N -1.702 118.179 119.914 -0.055 0.000 3.001 71 V HA 0.846 5.293 4.120 0.156 -0.233 0.314 71 V C -1.481 174.557 176.094 -0.094 0.000 1.099 71 V CA -2.031 60.284 62.300 0.026 0.000 0.989 71 V CB 3.405 35.224 31.823 -0.007 0.000 1.040 71 V HN -0.245 7.862 8.190 -0.139 0.000 0.434 72 F N 0.881 120.831 119.950 -0.001 0.000 2.577 72 F HA 0.526 5.185 4.527 0.020 -0.120 0.318 72 F C -1.510 174.298 175.800 0.012 0.000 1.065 72 F CA -1.279 56.727 58.000 0.010 0.000 0.929 72 F CB 4.322 43.324 39.000 0.003 0.000 1.237 72 F HN -0.252 8.227 8.300 0.299 0.000 0.468 73 L N 0.481 121.813 121.223 0.183 0.000 2.493 73 L HA 0.871 5.545 4.340 0.109 -0.268 0.265 73 L C -2.264 174.682 176.870 0.127 0.000 0.954 73 L CA -0.340 54.570 54.840 0.115 0.000 0.844 73 L CB 4.308 46.399 42.059 0.054 0.000 1.302 73 L HN 0.524 8.864 8.230 0.183 0.000 0.405 74 E N 4.782 125.042 120.200 0.100 0.000 2.363 74 E HA 0.568 5.234 4.350 0.122 -0.243 0.281 74 E C -1.536 175.099 176.600 0.058 0.000 0.953 74 E CA -0.898 55.559 56.400 0.094 0.000 0.778 74 E CB 3.699 33.448 29.700 0.081 0.000 1.220 74 E HN -0.182 8.227 8.360 0.082 0.000 0.431 75 D N 1.075 121.510 120.400 0.057 0.000 2.800 75 D HA -0.341 4.419 4.640 0.035 -0.099 0.232 75 D C -1.978 174.328 176.300 0.011 0.000 1.137 75 D CA 2.174 56.194 54.000 0.033 0.000 0.718 75 D CB -1.508 39.310 40.800 0.029 0.000 1.084 75 D HN 0.043 8.464 8.370 0.085 0.000 0.432 76 C N -2.714 116.585 119.300 -0.001 0.000 2.411 76 C HA 0.628 5.290 4.460 -0.031 -0.221 0.330 76 C C -1.483 173.452 174.990 -0.092 0.000 1.224 76 C CA -0.620 58.379 59.018 -0.032 0.000 1.770 76 C CB 4.055 31.791 27.740 -0.007 0.000 2.297 76 C HN -0.462 7.763 8.230 0.015 0.014 0.507 77 S N 0.259 115.848 115.700 -0.186 0.000 2.566 77 S HA 0.540 5.095 4.470 -0.161 -0.182 0.273 77 S C -1.315 173.110 174.600 -0.292 0.000 1.157 77 S CA -0.783 57.253 58.200 -0.272 0.000 0.938 77 S CB 1.847 64.809 63.200 -0.397 0.000 1.087 77 S HN 0.042 8.244 8.310 -0.180 0.000 0.474 78 D N 3.458 123.781 120.400 -0.129 0.000 2.800 78 D HA -0.369 4.445 4.640 -0.001 -0.175 0.232 78 D C -2.012 174.311 176.300 0.039 0.000 1.137 78 D CA 2.035 56.027 54.000 -0.015 0.000 0.718 78 D CB -1.106 39.735 40.800 0.068 0.000 1.084 78 D HN 0.081 8.281 8.370 -0.107 0.106 0.432 79 C N -4.992 114.316 119.300 0.014 0.000 2.630 79 C HA 0.542 5.136 4.460 0.069 -0.093 0.346 79 C C -1.800 173.223 174.990 0.054 0.000 1.245 79 C CA -1.600 57.444 59.018 0.043 0.000 1.804 79 C CB 4.755 32.514 27.740 0.030 0.000 2.279 79 C HN -0.287 7.919 8.230 -0.020 0.012 0.498 80 V N -0.268 119.693 119.914 0.078 0.000 2.357 80 V HA 0.458 4.912 4.120 0.142 -0.249 0.281 80 V C -1.613 174.536 176.094 0.091 0.000 1.015 80 V CA -0.845 61.530 62.300 0.124 0.000 0.827 80 V CB 0.810 32.735 31.823 0.170 0.000 1.018 80 V HN 0.452 8.687 8.190 0.074 0.000 0.432 81 L N 8.005 129.271 121.223 0.071 0.000 2.257 81 L HA 0.359 4.695 4.340 -0.008 0.000 0.290 81 L C -2.504 174.392 176.870 0.043 0.000 1.044 81 L CA -1.125 53.730 54.840 0.024 0.000 0.810 81 L CB 2.090 44.152 42.059 0.005 0.000 1.193 81 L HN 0.019 8.291 8.230 0.071 0.000 0.425 82 A N 7.879 130.666 122.820 -0.054 0.000 2.399 82 A HA 0.713 5.307 4.320 0.077 -0.228 0.327 82 A C -2.352 175.193 177.584 -0.065 0.000 1.367 82 A CA -1.891 50.095 52.037 -0.086 0.000 0.842 82 A CB 1.191 19.961 19.000 -0.383 0.000 1.142 82 A HN 0.845 8.923 8.150 -0.120 0.000 0.495 83 V N 2.157 122.129 119.914 0.097 0.000 2.809 83 V HA 0.293 4.576 4.120 0.026 -0.148 0.290 83 V C -2.554 173.466 176.094 -0.123 0.000 1.305 83 V CA -0.152 62.139 62.300 -0.014 0.000 0.939 83 V CB 3.852 35.617 31.823 -0.097 0.000 1.081 83 V HN -0.616 7.661 8.190 0.145 0.000 0.439 84 A N 7.476 129.987 122.820 -0.516 0.000 2.401 84 A HA 0.052 4.256 4.320 -0.194 0.000 0.259 84 A C -1.443 175.978 177.584 -0.272 0.000 1.103 84 A CA 0.134 51.907 52.037 -0.440 0.000 0.789 84 A CB 0.878 19.445 19.000 -0.722 0.000 1.035 84 A HN 0.535 8.144 8.150 -0.902 0.000 0.491 85 C N -0.678 118.541 119.300 -0.134 0.000 3.336 85 C HA 0.316 4.696 4.460 -0.134 0.000 0.339 85 C C -0.080 174.877 174.990 -0.055 0.000 1.468 85 C CA -2.624 56.331 59.018 -0.104 0.000 1.287 85 C CB 3.392 31.077 27.740 -0.092 0.000 1.682 85 C HN -0.274 7.910 8.230 -0.077 0.000 0.451 86 Q N -0.788 118.981 119.800 -0.052 0.000 2.250 86 Q HA 0.104 4.435 4.340 -0.015 0.000 0.200 86 Q C 0.139 176.111 176.000 -0.047 0.000 0.941 86 Q CA 1.933 57.716 55.803 -0.033 0.000 0.872 86 Q CB 1.604 30.326 28.738 -0.028 0.000 0.965 86 Q HN 0.192 8.425 8.270 -0.062 0.000 0.480 87 Q N -3.843 115.912 119.800 -0.074 0.000 2.309 87 Q HA 0.774 5.295 4.340 -0.089 -0.234 0.273 87 Q C -2.455 173.452 176.000 -0.155 0.000 1.040 87 Q CA -1.081 54.659 55.803 -0.105 0.000 0.834 87 Q CB 4.351 33.024 28.738 -0.108 0.000 1.345 87 Q HN -0.418 7.804 8.270 -0.080 0.000 0.414 88 L N 3.627 124.770 121.223 -0.133 0.000 2.333 88 L HA 0.469 4.685 4.340 -0.208 0.000 0.280 88 L C -2.076 174.698 176.870 -0.159 0.000 1.004 88 L CA -1.226 53.534 54.840 -0.133 0.000 0.820 88 L CB 3.373 45.445 42.059 0.022 0.000 1.247 88 L HN -0.134 8.031 8.230 -0.108 0.000 0.416 89 R N 6.515 126.839 120.500 -0.294 0.000 2.360 89 R HA 0.466 4.894 4.340 -0.100 -0.148 0.318 89 R C -1.431 174.844 176.300 -0.042 0.000 0.950 89 R CA -0.978 54.997 56.100 -0.207 0.000 0.837 89 R CB 1.553 31.611 30.300 -0.404 0.000 1.165 89 R HN -0.246 7.763 8.270 -0.435 0.000 0.458 90 I N 2.096 122.700 120.570 0.057 0.000 2.846 90 I HA 0.811 5.282 4.170 0.105 -0.238 0.307 90 I C -1.294 174.918 176.117 0.158 0.000 1.053 90 I CA -1.872 59.490 61.300 0.103 0.000 1.050 90 I CB 3.968 42.022 38.000 0.089 0.000 1.239 90 I HN 0.366 8.611 8.210 0.058 0.000 0.439 91 H N 2.745 121.847 119.070 0.053 0.000 3.151 91 H HA 0.393 5.220 4.556 0.051 -0.240 0.333 91 H C -0.745 174.603 175.328 0.033 0.000 1.093 91 H CA 0.036 56.112 56.048 0.046 0.000 1.342 91 H CB 2.879 32.668 29.762 0.045 0.000 1.983 91 H HN -0.086 8.295 8.280 0.168 0.000 0.503 92 S N 5.328 121.160 115.700 0.220 0.000 3.698 92 S HA -0.368 4.301 4.470 0.116 -0.130 0.338 92 S C -1.406 173.238 174.600 0.075 0.000 1.089 92 S CA 1.537 59.841 58.200 0.172 0.000 0.991 92 S CB -0.649 62.685 63.200 0.224 0.000 0.909 92 S HN 0.200 8.492 8.310 -0.031 0.000 0.485 93 T N 1.347 115.925 114.554 0.040 0.000 2.895 93 T HA 0.681 5.235 4.350 -0.006 -0.207 0.283 93 T C -1.670 173.020 174.700 -0.017 0.000 1.014 93 T CA -0.332 61.770 62.100 0.003 0.000 1.037 93 T CB 2.234 71.101 68.868 -0.001 0.000 1.006 93 T HN -0.921 7.323 8.240 0.034 0.017 0.468 94 K N 0.584 120.959 120.400 -0.041 0.000 2.561 94 K HA 0.512 5.013 4.320 -0.031 -0.200 0.254 94 K C -1.494 175.071 176.600 -0.058 0.000 0.942 94 K CA -0.688 55.574 56.287 -0.041 0.000 0.818 94 K CB 3.244 35.725 32.500 -0.032 0.000 1.306 94 K HN -0.113 8.103 8.250 -0.057 0.000 0.435 95 D N -0.031 120.341 120.400 -0.047 0.000 2.837 95 D HA -0.368 4.346 4.640 -0.036 -0.095 0.230 95 D C -1.494 174.777 176.300 -0.049 0.000 1.152 95 D CA 1.790 55.765 54.000 -0.042 0.000 0.736 95 D CB -1.077 39.703 40.800 -0.032 0.000 1.084 95 D HN 0.222 8.568 8.370 -0.040 0.000 0.429 96 T N -0.504 114.009 114.554 -0.069 0.000 2.874 96 T HA 0.293 4.793 4.350 -0.039 -0.174 0.321 96 T C -0.455 174.185 174.700 -0.100 0.000 1.075 96 T CA -0.290 61.769 62.100 -0.067 0.000 0.966 96 T CB 0.720 69.545 68.868 -0.072 0.000 1.001 96 T HN -0.502 7.667 8.240 -0.078 0.024 0.476 97 R N 7.330 127.801 120.500 -0.047 0.000 2.537 97 R HA -0.102 4.114 4.340 -0.208 0.000 0.280 97 R C -1.437 174.816 176.300 -0.078 0.000 1.058 97 R CA 0.683 56.737 56.100 -0.077 0.000 1.057 97 R CB 0.575 30.962 30.300 0.145 0.000 0.973 97 R HN -0.026 8.245 8.270 0.002 0.000 0.438 98 I N 2.074 122.469 120.570 -0.291 0.000 2.517 98 I HA 0.335 4.674 4.170 0.009 -0.163 0.280 98 I C -1.346 174.635 176.117 -0.227 0.000 1.061 98 I CA -0.980 60.212 61.300 -0.180 0.000 1.091 98 I CB 1.901 39.745 38.000 -0.261 0.000 1.205 98 I HN -0.298 7.615 8.210 -0.495 0.000 0.459 99 F N 7.121 127.063 119.950 -0.013 0.000 2.350 99 F HA 0.565 5.290 4.527 0.016 -0.189 0.365 99 F C -0.713 175.147 175.800 0.100 0.000 1.122 99 F CA -1.028 56.982 58.000 0.017 0.000 1.139 99 F CB -0.156 38.839 39.000 -0.009 0.000 1.220 99 F HN -0.185 8.385 8.300 0.450 0.000 0.499 100 L N -1.564 119.811 121.223 0.254 0.000 2.669 100 L HA 0.572 5.251 4.340 0.566 0.000 0.255 100 L C -2.304 174.713 176.870 0.244 0.000 1.123 100 L CA -1.521 53.507 54.840 0.312 0.000 0.941 100 L CB 3.602 45.766 42.059 0.176 0.000 1.552 100 L HN 0.662 8.986 8.230 0.156 0.000 0.394 101 Q N -0.207 119.712 119.800 0.198 0.000 2.558 101 Q HA 0.241 4.684 4.340 0.170 0.000 0.252 101 Q C -1.501 174.574 176.000 0.126 0.000 1.015 101 Q CA -1.726 54.181 55.803 0.173 0.000 0.720 101 Q CB 1.047 29.913 28.738 0.214 0.000 1.215 101 Q HN 0.243 8.585 8.270 0.119 0.000 0.500 102 V N 2.752 122.747 119.914 0.134 0.000 2.470 102 V HA 0.364 4.776 4.120 0.040 -0.268 0.276 102 V C 0.459 176.596 176.094 0.071 0.000 1.040 102 V CA -1.184 61.160 62.300 0.073 0.000 1.008 102 V CB 0.581 32.426 31.823 0.037 0.000 0.990 102 V HN 0.089 8.389 8.190 0.184 0.000 0.477 103 T N 4.323 118.904 114.554 0.045 0.000 2.978 103 T HA -0.053 4.335 4.350 0.064 0.000 0.262 103 T C 0.712 175.419 174.700 0.012 0.000 1.063 103 T CA 2.443 64.569 62.100 0.043 0.000 1.140 103 T CB 0.392 69.287 68.868 0.044 0.000 0.886 103 T HN 0.257 8.514 8.240 0.029 0.000 0.470 104 S N 1.439 117.133 115.700 -0.011 0.000 2.432 104 S HA 0.032 4.486 4.470 -0.027 0.000 0.203 104 S C -0.679 173.881 174.600 -0.066 0.000 0.987 104 S CA 2.221 60.401 58.200 -0.034 0.000 0.908 104 S CB 0.965 64.144 63.200 -0.036 0.000 0.883 104 S HN -0.576 7.727 8.310 -0.012 0.000 0.577 105 R N -5.963 114.485 120.500 -0.086 0.000 2.829 105 R HA 0.255 4.494 4.340 -0.169 0.000 0.284 105 R C -2.671 173.532 176.300 -0.162 0.000 1.006 105 R CA -0.724 55.288 56.100 -0.147 0.000 0.844 105 R CB 2.277 32.482 30.300 -0.158 0.000 1.309 105 R HN -0.789 7.437 8.270 -0.072 0.000 0.494 106 A N -1.958 120.708 122.820 -0.257 0.000 2.380 106 A HA 0.731 5.055 4.320 -0.150 -0.093 0.315 106 A C -2.466 174.979 177.584 -0.232 0.000 1.101 106 A CA -1.957 49.936 52.037 -0.239 0.000 0.771 106 A CB 3.504 22.304 19.000 -0.333 0.000 1.287 106 A HN 0.292 8.235 8.150 -0.345 0.000 0.436 107 I N -0.781 119.720 120.570 -0.116 0.000 2.509 107 I HA 0.495 4.630 4.170 -0.060 0.000 0.293 107 I C -1.430 174.704 176.117 0.029 0.000 1.020 107 I CA -3.029 58.248 61.300 -0.037 0.000 1.088 107 I CB 2.890 40.899 38.000 0.014 0.000 1.267 107 I HN 0.978 9.025 8.210 -0.085 0.112 0.430 108 V N -0.081 119.875 119.914 0.070 0.000 2.841 108 V HA 0.629 4.941 4.120 0.088 -0.140 0.310 108 V C -1.811 174.338 176.094 0.092 0.000 1.090 108 V CA -2.980 59.376 62.300 0.094 0.000 0.930 108 V CB 3.648 35.555 31.823 0.139 0.000 1.014 108 V HN -0.090 8.151 8.190 0.086 0.000 0.425 109 E N 3.213 123.376 120.200 -0.063 0.000 2.311 109 E HA 0.224 4.562 4.350 -0.019 0.000 0.281 109 E C -1.608 174.698 176.600 -0.490 0.000 0.905 109 E CA -0.770 55.497 56.400 -0.222 0.000 0.778 109 E CB 3.556 33.069 29.700 -0.312 0.000 1.240 109 E HN -0.055 8.252 8.360 -0.088 0.000 0.410 110 D N 2.884 123.137 120.400 -0.244 0.000 2.800 110 D HA -0.410 4.189 4.640 -0.067 0.000 0.232 110 D C -2.274 173.964 176.300 -0.103 0.000 1.137 110 D CA 1.672 55.569 54.000 -0.171 0.000 0.718 110 D CB -0.353 40.321 40.800 -0.210 0.000 1.084 110 D HN 0.644 8.952 8.370 -0.104 0.000 0.432 111 C N -3.604 115.663 119.300 -0.055 0.000 2.529 111 C HA 0.780 5.360 4.460 -0.010 -0.126 0.329 111 C C -1.164 173.836 174.990 0.016 0.000 1.194 111 C CA -2.060 56.954 59.018 -0.006 0.000 1.779 111 C CB 3.507 31.261 27.740 0.024 0.000 2.322 111 C HN -0.119 8.072 8.230 -0.044 0.013 0.500 112 S N 0.209 115.916 115.700 0.011 0.000 2.572 112 S HA 0.119 4.597 4.470 0.013 0.000 0.274 112 S C -0.624 173.975 174.600 -0.001 0.000 1.150 112 S CA 0.025 58.229 58.200 0.007 0.000 0.944 112 S CB 3.034 66.234 63.200 -0.000 0.000 1.071 112 S HN 0.085 8.398 8.310 0.004 0.000 0.479 113 G N 3.780 112.578 108.800 -0.002 0.000 2.160 113 G HA2 -0.431 3.519 3.960 -0.017 0.000 0.244 113 G HA3 -0.431 3.518 3.960 -0.018 0.000 0.244 113 G C -1.022 173.866 174.900 -0.021 0.000 1.022 113 G CA 0.574 45.666 45.100 -0.013 0.000 0.741 113 G HN 0.222 8.511 8.290 -0.000 0.000 0.508 114 I N -0.849 119.722 120.570 0.002 0.000 2.662 114 I HA -0.063 4.035 4.170 -0.120 0.000 0.291 114 I C -1.037 175.035 176.117 -0.074 0.000 1.046 114 I CA -1.925 59.338 61.300 -0.062 0.000 1.361 114 I CB -0.176 37.813 38.000 -0.018 0.000 1.429 114 I HN -0.531 7.705 8.210 0.043 0.000 0.558 115 Q N 0.999 120.635 119.800 -0.274 0.000 2.356 115 Q HA 0.353 4.846 4.340 -0.004 -0.155 0.270 115 Q C -1.224 174.487 176.000 -0.481 0.000 1.058 115 Q CA -1.087 54.580 55.803 -0.226 0.000 0.802 115 Q CB 4.148 32.751 28.738 -0.224 0.000 1.303 115 Q HN 0.129 8.164 8.270 -0.391 0.000 0.444 116 F N 3.415 123.378 119.950 0.021 0.000 2.500 116 F HA 0.471 5.108 4.527 -0.073 -0.154 0.349 116 F C -1.399 174.402 175.800 0.002 0.000 1.127 116 F CA -1.385 56.642 58.000 0.044 0.000 0.998 116 F CB 1.980 41.114 39.000 0.222 0.000 1.237 116 F HN -0.067 8.409 8.300 0.293 0.000 0.439 117 A N 4.260 126.956 122.820 -0.207 0.000 2.374 117 A HA 0.587 4.632 4.320 -0.459 0.000 0.317 117 A C -2.964 174.455 177.584 -0.275 0.000 1.094 117 A CA -3.044 48.772 52.037 -0.368 0.000 0.765 117 A CB 1.772 20.460 19.000 -0.519 0.000 1.268 117 A HN 0.280 8.216 8.150 -0.357 0.000 0.438 118 P HA -0.127 4.208 4.420 -0.327 -0.111 0.270 118 P C -1.640 175.693 177.300 0.054 0.000 1.221 118 P CA -0.129 62.778 63.100 -0.322 0.000 0.788 118 P CB 0.570 32.013 31.700 -0.429 0.000 0.904 119 Y N 1.384 121.695 120.300 0.019 0.000 2.504 119 Y HA -0.072 4.560 4.550 0.136 0.000 0.351 119 Y C -0.861 175.117 175.900 0.131 0.000 0.988 119 Y CA 0.732 58.899 58.100 0.113 0.000 1.239 119 Y CB 0.297 38.852 38.460 0.158 0.000 1.128 119 Y HN 0.196 8.600 8.280 0.207 0.000 0.525 120 T N 9.637 124.055 114.554 -0.227 0.000 2.864 120 T HA 0.226 4.542 4.350 -0.057 0.000 0.310 120 T C -1.604 173.022 174.700 -0.122 0.000 1.040 120 T CA -0.415 61.610 62.100 -0.125 0.000 0.977 120 T CB 0.445 69.308 68.868 -0.008 0.000 0.976 120 T HN -0.016 8.102 8.240 -0.204 0.000 0.459 121 W N 6.291 127.357 121.300 -0.389 0.000 3.544 121 W HA 0.182 4.692 4.660 -0.250 0.000 0.326 121 W C -2.325 174.154 176.519 -0.067 0.000 1.137 121 W CA 0.074 57.237 57.345 -0.302 0.000 1.252 121 W CB 2.421 31.584 29.460 -0.495 0.000 1.302 121 W HN 0.018 8.176 8.180 -0.035 0.000 0.467 122 S N 5.953 121.528 115.700 -0.209 0.000 2.608 122 S HA 0.189 4.658 4.470 -0.002 0.000 0.291 122 S C -1.799 172.714 174.600 -0.146 0.000 1.146 122 S CA -0.476 57.653 58.200 -0.118 0.000 1.043 122 S CB 1.980 65.131 63.200 -0.082 0.000 1.037 122 S HN 0.017 8.120 8.310 -0.345 0.000 0.520 123 Y N 0.010 120.168 120.300 -0.236 0.000 2.661 123 Y HA 0.015 4.387 4.550 -0.296 0.000 0.339 123 Y C -2.278 173.546 175.900 -0.126 0.000 1.186 123 Y CA -0.899 57.054 58.100 -0.246 0.000 1.137 123 Y CB 2.685 40.974 38.460 -0.284 0.000 1.354 123 Y HN -0.039 8.258 8.280 0.029 0.000 0.469 124 P HA -0.179 4.137 4.420 -0.172 0.000 0.218 124 P C -0.952 176.308 177.300 -0.067 0.000 1.146 124 P CA 1.712 64.676 63.100 -0.226 0.000 0.813 124 P CB 0.405 31.896 31.700 -0.348 0.000 0.778 125 E N -3.534 116.689 120.200 0.038 0.000 4.044 125 E HA 0.114 4.511 4.350 0.079 0.000 0.216 125 E C -1.526 175.204 176.600 0.217 0.000 1.104 125 E CA -0.797 55.673 56.400 0.117 0.000 1.383 125 E CB -0.366 29.400 29.700 0.109 0.000 1.195 125 E HN -0.017 8.346 8.360 0.074 0.041 0.442 126 I N 0.423 121.125 120.570 0.220 0.000 2.927 126 I HA 0.032 4.414 4.170 0.353 0.000 0.268 126 I C 0.228 176.542 176.117 0.327 0.000 1.153 126 I CA 0.522 62.005 61.300 0.304 0.000 1.459 126 I CB 1.728 39.898 38.000 0.284 0.000 1.149 126 I HN -0.489 7.815 8.210 0.157 0.000 0.443 127 D N -0.104 120.423 120.400 0.211 0.000 2.149 127 D HA -0.216 4.535 4.640 0.186 0.000 0.201 127 D C 2.054 178.472 176.300 0.197 0.000 0.972 127 D CA 3.339 57.445 54.000 0.176 0.000 0.835 127 D CB -0.257 40.594 40.800 0.084 0.000 0.966 127 D HN 0.428 8.891 8.370 0.156 0.000 0.476 128 K N -2.329 118.165 120.400 0.157 0.000 2.211 128 K HA -0.254 4.135 4.320 0.115 0.000 0.203 128 K C 1.086 177.776 176.600 0.150 0.000 1.050 128 K CA 3.205 59.570 56.287 0.130 0.000 0.945 128 K CB -0.207 32.348 32.500 0.091 0.000 0.732 128 K HN 0.204 8.539 8.250 0.141 0.000 0.451 129 D N -0.871 119.640 120.400 0.185 0.000 2.123 129 D HA -0.243 4.452 4.640 0.091 0.000 0.196 129 D C 1.826 178.177 176.300 0.085 0.000 0.992 129 D CA 3.240 57.318 54.000 0.130 0.000 0.833 129 D CB -0.422 40.465 40.800 0.146 0.000 0.954 129 D HN -0.368 8.015 8.370 0.216 0.116 0.455 130 F N -1.881 118.104 119.950 0.059 0.000 2.216 130 F HA -0.274 4.262 4.527 0.015 0.000 0.300 130 F C 2.352 178.169 175.800 0.029 0.000 1.085 130 F CA 3.486 61.506 58.000 0.034 0.000 1.326 130 F CB 0.261 39.285 39.000 0.041 0.000 1.027 130 F HN -0.927 7.668 8.300 0.492 0.000 0.497 131 E N -2.601 117.722 120.200 0.206 0.000 2.153 131 E HA -0.384 4.043 4.350 0.128 0.000 0.194 131 E C 1.686 178.334 176.600 0.079 0.000 0.988 131 E CA 2.647 59.122 56.400 0.125 0.000 0.811 131 E CB -0.404 29.356 29.700 0.101 0.000 0.746 131 E HN -0.280 8.085 8.360 0.225 0.130 0.466 132 S N -1.008 114.729 115.700 0.061 0.000 2.349 132 S HA -0.240 4.255 4.470 0.040 0.000 0.216 132 S C 1.649 176.259 174.600 0.017 0.000 1.033 132 S CA 2.920 61.141 58.200 0.035 0.000 1.021 132 S CB 0.254 63.468 63.200 0.024 0.000 0.968 132 S HN -0.506 7.725 8.310 0.072 0.122 0.426 133 S N -0.836 114.855 115.700 -0.016 0.000 2.399 133 S HA -0.203 4.254 4.470 -0.021 0.000 0.231 133 S C 1.380 175.981 174.600 0.001 0.000 1.022 133 S CA 1.630 59.811 58.200 -0.031 0.000 0.983 133 S CB 0.474 63.615 63.200 -0.099 0.000 0.803 133 S HN -0.712 7.574 8.310 -0.039 0.000 0.480 134 G N 0.465 109.286 108.800 0.035 0.000 2.142 134 G HA2 -0.416 3.593 3.960 0.081 0.000 0.225 134 G HA3 -0.416 3.571 3.960 0.044 0.000 0.225 134 G C -0.685 174.267 174.900 0.085 0.000 1.015 134 G CA 0.137 45.275 45.100 0.062 0.000 0.716 134 G HN -0.209 8.082 8.290 0.042 0.024 0.508 135 L N -1.665 119.632 121.223 0.124 0.000 2.439 135 L HA 0.010 4.415 4.340 0.109 0.000 0.261 135 L C -0.744 176.299 176.870 0.288 0.000 1.153 135 L CA -0.761 54.188 54.840 0.182 0.000 0.808 135 L CB 0.826 42.966 42.059 0.134 0.000 1.126 135 L HN -0.827 7.464 8.230 0.102 0.000 0.460 136 D N -0.617 119.903 120.400 0.199 0.000 2.264 136 D HA 0.043 4.736 4.640 0.089 0.000 0.250 136 D C -1.031 175.302 176.300 0.054 0.000 1.113 136 D CA 0.674 54.742 54.000 0.113 0.000 0.871 136 D CB 0.675 41.517 40.800 0.070 0.000 1.167 136 D HN 0.052 8.519 8.370 0.162 0.000 0.447 137 R N 4.556 124.980 120.500 -0.128 0.000 2.721 137 R HA 0.082 4.177 4.340 -0.409 0.000 0.296 137 R C -0.962 175.258 176.300 -0.133 0.000 1.174 137 R CA 0.637 56.535 56.100 -0.338 0.000 1.129 137 R CB -0.294 29.647 30.300 -0.597 0.000 1.316 137 R HN 0.392 8.607 8.270 -0.091 0.000 0.571 138 S N -2.238 113.441 115.700 -0.034 0.000 4.403 138 S HA 0.012 4.485 4.470 0.005 0.000 0.183 138 S C -0.964 173.665 174.600 0.048 0.000 1.070 138 S CA 0.739 58.943 58.200 0.007 0.000 1.145 138 S CB 1.240 64.443 63.200 0.005 0.000 1.585 138 S HN -0.411 7.794 8.310 -0.009 0.100 0.634 139 K N 3.359 123.788 120.400 0.048 0.000 2.436 139 K HA -0.059 4.300 4.320 0.065 0.000 0.282 139 K C -1.391 175.259 176.600 0.085 0.000 1.044 139 K CA 1.058 57.382 56.287 0.061 0.000 1.028 139 K CB -0.011 32.515 32.500 0.044 0.000 0.919 139 K HN 0.264 8.535 8.250 0.036 0.000 0.474 140 N N 1.750 120.519 118.700 0.114 0.000 2.554 140 N HA 0.014 4.916 4.740 0.111 -0.095 0.271 140 N C -1.713 173.902 175.510 0.176 0.000 1.081 140 N CA -0.215 52.926 53.050 0.153 0.000 0.994 140 N CB 2.480 41.089 38.487 0.203 0.000 1.641 140 N HN -0.059 8.388 8.380 0.113 0.000 0.511 141 N N 4.822 123.576 118.700 0.090 0.000 3.194 141 N HA 0.348 5.058 4.740 -0.051 0.000 0.271 141 N C -0.489 174.997 175.510 -0.039 0.000 1.308 141 N CA -1.164 51.875 53.050 -0.019 0.000 1.042 141 N CB 0.159 38.597 38.487 -0.080 0.000 1.310 141 N HN 0.363 8.783 8.380 0.067 0.000 0.502 142 W N 1.007 122.262 121.300 -0.076 0.000 2.576 142 W HA 0.034 4.594 4.660 -0.166 0.000 0.270 142 W C -0.404 176.006 176.519 -0.181 0.000 1.255 142 W CA 1.425 58.706 57.345 -0.106 0.000 1.314 142 W CB -1.129 28.340 29.460 0.015 0.000 1.101 142 W HN -0.446 7.892 8.180 0.263 0.000 0.595 143 N N 0.215 118.305 118.700 -1.017 0.000 2.244 143 N HA -0.245 3.990 4.740 -0.841 0.000 0.183 143 N C -0.997 174.169 175.510 -0.572 0.000 1.016 143 N CA 2.822 55.337 53.050 -0.891 0.000 0.866 143 N CB 0.093 38.041 38.487 -0.898 0.000 0.980 143 N HN -0.273 7.372 8.380 -1.224 0.000 0.430 144 D N -1.134 118.960 120.400 -0.509 0.000 2.313 144 D HA 0.149 4.533 4.640 -0.426 0.000 0.239 144 D C -1.747 174.171 176.300 -0.637 0.000 1.142 144 D CA 0.324 54.045 54.000 -0.465 0.000 0.847 144 D CB 0.644 41.270 40.800 -0.290 0.000 1.082 144 D HN -0.509 7.565 8.370 -0.461 0.020 0.480 145 V N 2.725 122.121 119.914 -0.863 0.000 3.114 145 V HA 0.117 3.820 4.120 -0.695 0.000 0.308 145 V C -1.720 173.975 176.094 -0.665 0.000 1.168 145 V CA -1.813 59.922 62.300 -0.942 0.000 1.015 145 V CB 4.358 35.207 31.823 -1.622 0.000 1.050 145 V HN 0.056 7.748 8.190 -0.830 0.000 0.433 146 D N 4.569 124.688 120.400 -0.469 0.000 2.198 146 D HA 0.185 4.631 4.640 -0.323 0.000 0.245 146 D C -1.877 174.261 176.300 -0.271 0.000 1.079 146 D CA 0.135 53.945 54.000 -0.317 0.000 0.854 146 D CB 1.884 42.578 40.800 -0.176 0.000 1.148 146 D HN 0.060 8.163 8.370 -0.446 0.000 0.456 147 D N 1.440 121.652 120.400 -0.313 0.000 2.326 147 D HA 0.185 4.790 4.640 -0.058 0.000 0.248 147 D C -1.466 174.598 176.300 -0.393 0.000 1.001 147 D CA -1.066 52.808 54.000 -0.210 0.000 0.961 147 D CB 2.364 43.057 40.800 -0.179 0.000 1.183 147 D HN 0.185 8.337 8.370 -0.364 0.000 0.502 148 F N 1.129 121.043 119.950 -0.060 0.000 2.824 148 F HA 0.178 4.710 4.527 0.009 0.000 0.368 148 F C -1.687 174.105 175.800 -0.013 0.000 1.398 148 F CA -0.052 57.935 58.000 -0.021 0.000 1.142 148 F CB 0.898 39.886 39.000 -0.019 0.000 1.997 148 F HN 0.181 8.521 8.300 0.066 0.000 0.598 149 N N 1.084 119.838 118.700 0.090 0.000 3.354 149 N HA 0.085 4.912 4.740 0.144 0.000 0.196 149 N C -2.758 172.808 175.510 0.094 0.000 1.486 149 N CA 0.886 53.990 53.050 0.091 0.000 0.768 149 N CB 1.197 39.710 38.487 0.043 0.000 1.625 149 N HN 0.199 8.568 8.380 -0.018 0.000 0.636 150 W N 3.578 124.900 121.300 0.036 0.000 2.619 150 W HA 0.329 4.996 4.660 0.012 0.000 0.327 150 W C -1.539 174.991 176.519 0.018 0.000 1.027 150 W CA -1.003 56.352 57.345 0.016 0.000 1.233 150 W CB 1.084 30.544 29.460 -0.001 0.000 1.370 150 W HN 0.063 8.422 8.180 0.297 0.000 0.453 151 L N 4.986 126.398 121.223 0.316 0.000 2.376 151 L HA 0.111 4.509 4.340 0.096 0.000 0.153 151 L C -0.938 175.988 176.870 0.093 0.000 1.272 151 L CA 1.046 55.971 54.840 0.142 0.000 1.005 151 L CB 0.152 42.279 42.059 0.114 0.000 2.027 151 L HN 0.216 8.702 8.230 0.427 0.000 0.495 152 A N 0.417 123.308 122.820 0.117 0.000 2.394 152 A HA 0.200 4.546 4.320 0.044 0.000 0.333 152 A C -0.438 177.213 177.584 0.112 0.000 1.397 152 A CA 0.205 52.289 52.037 0.079 0.000 0.884 152 A CB -0.794 18.240 19.000 0.056 0.000 1.147 152 A HN -0.026 8.208 8.150 0.141 0.000 0.505 153 R N 1.166 121.729 120.500 0.106 0.000 3.352 153 R HA -0.089 4.310 4.340 0.098 0.000 0.036 153 R C -1.364 174.990 176.300 0.089 0.000 0.806 153 R CA 1.255 57.441 56.100 0.143 0.000 2.826 153 R CB 0.660 31.139 30.300 0.298 0.000 1.183 153 R HN 0.265 8.565 8.270 0.049 0.000 0.505 154 D N -1.056 119.351 120.400 0.013 0.000 2.800 154 D HA -0.216 4.202 4.640 -0.370 0.000 0.232 154 D C -0.657 175.647 176.300 0.007 0.000 1.137 154 D CA 0.945 54.868 54.000 -0.129 0.000 0.718 154 D CB -0.342 40.394 40.800 -0.108 0.000 1.084 154 D HN -0.131 8.234 8.370 -0.009 0.000 0.432 155 M N -2.398 117.337 119.600 0.225 0.000 1.697 155 M HA 0.229 4.801 4.480 0.154 0.000 0.172 155 M C -2.098 174.456 176.300 0.424 0.000 1.541 155 M CA 2.035 57.477 55.300 0.236 0.000 0.808 155 M CB 1.805 34.481 32.600 0.127 0.000 1.591 155 M HN -0.219 8.326 8.290 0.446 0.012 0.612 156 A N -0.112 122.912 122.820 0.341 0.000 2.547 156 A HA 0.414 4.754 4.320 0.033 0.000 0.297 156 A C -2.394 175.072 177.584 -0.198 0.000 1.056 156 A CA -0.487 51.579 52.037 0.047 0.000 0.688 156 A CB 2.223 21.181 19.000 -0.069 0.000 1.282 156 A HN -0.340 7.987 8.150 0.295 0.000 0.400 157 S N 1.447 116.773 115.700 -0.624 0.000 2.430 157 S HA 0.222 4.418 4.470 -0.456 0.000 0.282 157 S C -0.900 173.513 174.600 -0.312 0.000 1.186 157 S CA -1.900 55.967 58.200 -0.555 0.000 1.060 157 S CB 0.388 63.161 63.200 -0.711 0.000 0.966 157 S HN 0.115 7.940 8.310 -0.807 0.000 0.501 158 P HA 0.057 4.340 4.420 -0.228 0.000 0.231 158 P C -1.639 175.593 177.300 -0.113 0.000 1.756 158 P CA -0.234 62.767 63.100 -0.165 0.000 0.990 158 P CB -1.340 30.303 31.700 -0.095 0.000 1.973 159 N N 0.716 119.354 118.700 -0.102 0.000 2.607 159 N HA 0.154 5.001 4.740 0.019 -0.095 0.207 159 N C -1.459 174.135 175.510 0.141 0.000 1.040 159 N CA 0.643 53.717 53.050 0.039 0.000 0.947 159 N CB 2.401 40.956 38.487 0.113 0.000 1.293 159 N HN 0.263 8.462 8.380 -0.183 0.072 0.446 160 W N -3.595 117.725 121.300 0.033 0.000 2.516 160 W HA 0.362 5.134 4.660 0.188 0.000 0.343 160 W C -1.502 175.074 176.519 0.096 0.000 1.094 160 W CA -2.019 55.420 57.345 0.157 0.000 1.250 160 W CB 1.177 30.793 29.460 0.260 0.000 1.308 160 W HN -0.593 7.665 8.180 0.130 0.000 0.588 161 S N -2.072 113.763 115.700 0.224 0.000 2.705 161 S HA 0.296 4.577 4.470 -0.315 0.000 0.280 161 S C -1.765 172.973 174.600 0.229 0.000 1.174 161 S CA -1.420 56.777 58.200 -0.005 0.000 0.823 161 S CB 2.553 65.721 63.200 -0.054 0.000 1.162 161 S HN -0.212 8.379 8.310 0.468 0.000 0.487 162 I N 0.679 121.334 120.570 0.141 0.000 2.693 162 I HA 0.203 4.594 4.170 0.369 0.000 0.303 162 I C -0.823 175.379 176.117 0.142 0.000 1.025 162 I CA -2.725 58.725 61.300 0.251 0.000 1.086 162 I CB 1.397 39.577 38.000 0.301 0.000 1.268 162 I HN 0.127 8.354 8.210 0.028 0.000 0.440 163 L N 6.961 128.264 121.223 0.133 0.000 2.307 163 L HA 0.489 4.869 4.340 0.066 0.000 0.282 163 L C -1.595 175.339 176.870 0.106 0.000 1.051 163 L CA -2.851 52.039 54.840 0.085 0.000 0.804 163 L CB 0.588 42.681 42.059 0.056 0.000 1.197 163 L HN 0.292 8.624 8.230 0.170 0.000 0.431 164 P HA 0.109 4.579 4.420 0.084 0.000 0.275 164 P C -1.002 176.345 177.300 0.079 0.000 1.270 164 P CA -0.751 62.395 63.100 0.077 0.000 0.791 164 P CB 0.841 32.573 31.700 0.054 0.000 1.089 165 E N -1.783 118.457 120.200 0.066 0.000 2.338 165 E HA 0.068 4.457 4.350 0.066 0.000 0.231 165 E C -0.520 176.105 176.600 0.042 0.000 1.231 165 E CA 0.475 56.910 56.400 0.058 0.000 1.490 165 E CB -0.717 29.016 29.700 0.055 0.000 1.360 165 E HN 0.239 8.635 8.360 0.060 0.000 0.435 166 E N -1.706 118.518 120.200 0.040 0.000 2.406 166 E HA 0.044 4.405 4.350 0.019 0.000 0.204 166 E C 0.495 177.104 176.600 0.015 0.000 0.820 166 E CA 1.088 57.502 56.400 0.024 0.000 1.136 166 E CB 0.920 30.632 29.700 0.020 0.000 1.129 166 E HN -0.396 7.898 8.360 0.051 0.097 0.530 167 E N -0.975 119.242 120.200 0.030 0.000 2.423 167 E HA 0.144 4.484 4.350 -0.017 0.000 0.198 167 E C -0.157 176.461 176.600 0.029 0.000 1.038 167 E CA -0.385 56.025 56.400 0.016 0.000 1.011 167 E CB -0.260 29.460 29.700 0.033 0.000 1.118 167 E HN 0.044 8.433 8.360 0.047 0.000 0.451 168 R N -3.127 117.394 120.500 0.035 0.000 2.119 168 R HA -0.101 4.305 4.340 0.111 0.000 0.222 168 R C 0.383 176.655 176.300 -0.046 0.000 1.088 168 R CA 0.755 56.880 56.100 0.041 0.000 0.984 168 R CB 0.108 30.445 30.300 0.061 0.000 0.884 168 R HN -0.216 7.981 8.270 0.031 0.092 0.447 169 N N -0.175 118.493 118.700 -0.054 0.000 2.462 169 N HA 0.016 4.729 4.740 -0.045 0.000 0.242 169 N C -1.530 173.870 175.510 -0.184 0.000 1.010 169 N CA -0.299 52.706 53.050 -0.075 0.000 0.939 169 N CB 0.603 39.068 38.487 -0.036 0.000 1.127 169 N HN -0.109 8.251 8.380 -0.035 0.000 0.509 170 I N 4.244 124.612 120.570 -0.337 0.000 2.336 170 I HA 0.023 3.914 4.170 -0.465 0.000 0.292 170 I C -0.725 174.916 176.117 -0.793 0.000 0.991 170 I CA -0.732 60.171 61.300 -0.661 0.000 1.227 170 I CB 1.455 38.778 38.000 -1.129 0.000 1.366 170 I HN 0.170 8.233 8.210 -0.245 0.000 0.466 171 Q N 7.441 126.945 119.800 -0.493 0.000 2.409 171 Q HA -0.082 4.152 4.340 -0.178 0.000 0.240 171 Q C -0.225 175.603 176.000 -0.287 0.000 1.226 171 Q CA 0.695 56.325 55.803 -0.288 0.000 0.895 171 Q CB -1.472 27.177 28.738 -0.149 0.000 1.491 171 Q HN 0.500 8.533 8.270 -0.394 0.000 0.509 172 W N 3.836 125.145 121.300 0.014 0.000 2.476 172 W HA -0.115 4.561 4.660 0.027 0.000 0.281 172 W C -0.386 176.154 176.519 0.035 0.000 1.230 172 W CA 0.355 57.720 57.345 0.035 0.000 1.287 172 W CB 0.075 29.580 29.460 0.075 0.000 1.108 172 W HN -0.436 7.726 8.180 -0.029 0.000 0.567 173 D N -1.290 119.244 120.400 0.224 0.000 2.349 173 D HA -0.047 4.684 4.640 0.151 0.000 0.266 173 D C 0.400 176.748 176.300 0.080 0.000 1.293 173 D CA 0.775 54.857 54.000 0.137 0.000 0.926 173 D CB -0.368 40.492 40.800 0.101 0.000 1.090 173 D HN -0.425 8.076 8.370 0.219 0.000 0.502 174 S N 3.424 119.171 115.700 0.078 0.000 2.371 174 S HA -0.124 4.367 4.470 0.034 0.000 0.224 174 S C 0.622 175.241 174.600 0.032 0.000 1.029 174 S CA 1.895 60.124 58.200 0.047 0.000 0.978 174 S CB 0.903 64.133 63.200 0.050 0.000 0.833 174 S HN 0.345 8.713 8.310 0.097 0.000 0.466 175 G N -0.154 108.667 108.800 0.036 0.000 4.142 175 G HA2 -0.058 3.916 3.960 0.022 0.000 0.131 175 G HA3 -0.058 3.914 3.960 0.019 0.000 0.131 175 G C -2.129 172.785 174.900 0.024 0.000 2.153 175 G CA 0.565 45.680 45.100 0.025 0.000 0.993 175 G HN -0.275 8.042 8.290 0.046 0.000 0.294 176 P HA 0.100 4.529 4.420 0.015 0.000 0.218 176 P C -0.555 176.760 177.300 0.024 0.000 1.152 176 P CA 0.380 63.491 63.100 0.019 0.000 0.826 176 P CB 0.147 31.857 31.700 0.017 0.000 0.790 177 S N -0.234 115.487 115.700 0.034 0.000 2.499 177 S HA 0.067 4.556 4.470 0.033 0.000 0.275 177 S C 0.457 175.084 174.600 0.046 0.000 1.257 177 S CA -0.351 57.873 58.200 0.041 0.000 1.050 177 S CB 1.139 64.371 63.200 0.055 0.000 0.937 177 S HN -0.397 7.936 8.310 0.037 0.000 0.490 178 S N 5.470 121.191 115.700 0.036 0.000 2.452 178 S HA 0.070 4.562 4.470 0.037 0.000 0.225 178 S C -0.040 174.584 174.600 0.039 0.000 1.057 178 S CA 0.830 59.048 58.200 0.031 0.000 0.949 178 S CB 0.282 63.488 63.200 0.009 0.000 0.836 178 S HN 0.450 8.777 8.310 0.028 0.000 0.518 179 G N 0.000 108.821 108.800 0.035 0.000 5.446 179 G HA2 0.000 nan 3.960 nan 0.000 0.244 179 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 179 G CA 0.000 45.128 45.100 0.047 0.000 0.502 179 G HN 0.000 8.307 8.290 0.028 0.000 0.925