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 2joe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGDKEESKKF SANLNGTEIA ITYVYKGDKV LKQSSETKIQ FASIGATTKE DATA SEQUENCE DAAKTLEPLS AKYKNIAGVE EKLTYTDTYA QENVTIDMEK VDFKALQGIS DATA SEQUENCE GINVSAEDAK KGITMAQMEL VMKAAGFKEV KLEHHHHHH 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 G N 1.952 110.750 108.800 -0.003 0.000 3.444 2 G HA2 -0.379 3.577 3.960 -0.006 0.000 0.222 2 G HA3 -0.379 3.577 3.960 -0.007 0.000 0.222 2 G C -1.216 173.677 174.900 -0.011 0.000 1.358 2 G CA 0.266 45.362 45.100 -0.007 0.000 0.880 2 G HN 0.315 8.605 8.290 -0.001 0.000 0.555 3 D N 0.760 121.153 120.400 -0.012 0.000 4.201 3 D HA -0.350 4.282 4.640 -0.014 0.000 0.238 3 D C -0.993 175.285 176.300 -0.037 0.000 1.070 3 D CA 0.692 54.682 54.000 -0.018 0.000 1.208 3 D CB -1.122 39.672 40.800 -0.011 0.000 0.825 3 D HN 0.092 8.379 8.370 -0.008 0.078 0.404 4 K N -0.337 120.033 120.400 -0.050 0.000 2.378 4 K HA -0.062 4.219 4.320 -0.065 0.000 0.288 4 K C -0.144 176.371 176.600 -0.143 0.000 1.057 4 K CA 0.310 56.550 56.287 -0.079 0.000 0.971 4 K CB -0.120 32.337 32.500 -0.071 0.000 0.975 4 K HN -0.054 8.173 8.250 -0.039 0.000 0.475 5 E N 5.870 125.988 120.200 -0.137 0.000 2.105 5 E HA 0.054 4.377 4.350 -0.283 -0.143 0.285 5 E C -0.546 175.911 176.600 -0.238 0.000 1.055 5 E CA -0.955 55.326 56.400 -0.197 0.000 0.843 5 E CB 0.274 29.911 29.700 -0.104 0.000 1.067 5 E HN 0.240 8.543 8.360 -0.094 0.000 0.398 6 E N 6.108 126.038 120.200 -0.450 0.000 2.214 6 E HA 0.263 4.500 4.350 -0.188 0.000 0.274 6 E C -1.508 174.973 176.600 -0.199 0.000 0.977 6 E CA -1.371 54.826 56.400 -0.339 0.000 0.827 6 E CB 3.280 32.743 29.700 -0.396 0.000 1.130 6 E HN 0.217 8.124 8.360 -0.756 0.000 0.394 7 S N 4.369 120.025 115.700 -0.073 0.000 2.457 7 S HA 0.187 4.777 4.470 -0.030 -0.138 0.289 7 S C -0.552 174.009 174.600 -0.065 0.000 1.163 7 S CA -0.303 57.868 58.200 -0.048 0.000 1.078 7 S CB 0.629 63.797 63.200 -0.053 0.000 0.987 7 S HN 0.246 8.515 8.310 -0.069 0.000 0.482 8 K N 5.568 125.829 120.400 -0.232 0.000 2.367 8 K HA 0.247 4.466 4.320 -0.169 0.000 0.263 8 K C -1.963 174.286 176.600 -0.584 0.000 1.000 8 K CA -1.687 54.347 56.287 -0.421 0.000 0.891 8 K CB 1.672 33.815 32.500 -0.596 0.000 1.117 8 K HN 0.915 8.880 8.250 -0.283 0.114 0.443 9 K N 7.101 127.368 120.400 -0.223 0.000 2.394 9 K HA 0.711 5.190 4.320 -0.185 -0.271 0.260 9 K C -1.305 175.308 176.600 0.022 0.000 0.967 9 K CA -1.585 54.623 56.287 -0.132 0.000 0.855 9 K CB 2.555 34.996 32.500 -0.099 0.000 1.101 9 K HN -0.147 8.026 8.250 -0.128 0.000 0.433 10 F N 4.781 124.744 119.950 0.021 0.000 2.497 10 F HA 0.336 4.984 4.527 0.042 -0.095 0.331 10 F C -2.488 173.321 175.800 0.016 0.000 1.060 10 F CA -2.695 55.340 58.000 0.059 0.000 0.989 10 F CB 2.636 41.727 39.000 0.152 0.000 1.245 10 F HN 0.356 8.638 8.300 -0.031 0.000 0.486 11 S N 0.003 115.779 115.700 0.127 0.000 2.737 11 S HA 0.421 4.922 4.470 -0.283 -0.201 0.269 11 S C -1.892 172.766 174.600 0.096 0.000 1.150 11 S CA -0.623 57.550 58.200 -0.045 0.000 1.077 11 S CB 1.412 64.588 63.200 -0.040 0.000 1.075 11 S HN 0.647 9.160 8.310 0.339 0.000 0.476 12 A N 7.491 130.335 122.820 0.039 0.000 2.258 12 A HA 0.417 4.816 4.320 0.131 0.000 0.316 12 A C -2.340 175.242 177.584 -0.003 0.000 1.279 12 A CA -1.443 50.622 52.037 0.047 0.000 0.876 12 A CB 2.387 21.315 19.000 -0.120 0.000 1.170 12 A HN 0.975 8.967 8.150 -0.100 0.098 0.520 13 N N 5.979 124.701 118.700 0.036 0.000 2.521 13 N HA 0.215 5.085 4.740 0.001 -0.130 0.236 13 N C -1.044 174.491 175.510 0.042 0.000 1.067 13 N CA 0.287 53.351 53.050 0.023 0.000 0.939 13 N CB 0.151 38.653 38.487 0.025 0.000 1.201 13 N HN 0.353 8.772 8.380 0.065 0.000 0.511 14 L N -0.148 121.097 121.223 0.036 0.000 2.434 14 L HA 0.442 4.817 4.340 0.058 0.000 0.260 14 L C 0.176 177.072 176.870 0.042 0.000 0.983 14 L CA -1.022 53.851 54.840 0.056 0.000 0.820 14 L CB 2.449 44.567 42.059 0.098 0.000 1.361 14 L HN 0.140 8.380 8.230 0.016 0.000 0.410 15 N N 1.317 120.042 118.700 0.043 0.000 2.900 15 N HA -0.397 4.364 4.740 0.033 0.000 0.240 15 N C 0.153 175.679 175.510 0.026 0.000 0.953 15 N CA 0.769 53.839 53.050 0.034 0.000 0.950 15 N CB -0.057 38.452 38.487 0.036 0.000 1.102 15 N HN 0.829 9.238 8.380 0.047 0.000 0.593 16 G N -6.267 102.549 108.800 0.027 0.000 2.176 16 G HA2 -0.366 3.611 3.960 0.028 0.000 0.232 16 G HA3 -0.366 3.611 3.960 0.028 0.000 0.232 16 G C -1.262 173.652 174.900 0.024 0.000 0.986 16 G CA -0.057 45.059 45.100 0.027 0.000 0.643 16 G HN -0.082 8.132 8.290 0.029 0.093 0.522 17 T N 0.634 115.198 114.554 0.016 0.000 2.771 17 T HA 0.491 5.017 4.350 0.016 -0.166 0.281 17 T C -1.087 173.608 174.700 -0.008 0.000 0.982 17 T CA -1.773 60.331 62.100 0.008 0.000 0.978 17 T CB 1.643 70.512 68.868 0.002 0.000 0.930 17 T HN -0.224 7.846 8.240 0.018 0.181 0.447 18 E N 6.563 126.752 120.200 -0.017 0.000 1.936 18 E HA 0.301 4.628 4.350 -0.037 0.000 0.267 18 E C -0.830 175.723 176.600 -0.078 0.000 1.076 18 E CA -0.941 55.434 56.400 -0.042 0.000 0.870 18 E CB -0.327 29.346 29.700 -0.045 0.000 1.093 18 E HN 0.752 9.002 8.360 -0.004 0.107 0.411 19 I N 6.011 126.514 120.570 -0.112 0.000 2.291 19 I HA 0.166 4.393 4.170 -0.148 -0.145 0.292 19 I C -2.005 173.916 176.117 -0.327 0.000 1.064 19 I CA -0.507 60.684 61.300 -0.181 0.000 1.269 19 I CB 0.272 38.168 38.000 -0.174 0.000 1.418 19 I HN 0.469 8.621 8.210 -0.096 0.000 0.485 20 A N 9.037 131.657 122.820 -0.334 0.000 2.293 20 A HA 0.890 4.996 4.320 -0.691 -0.201 0.312 20 A C -1.366 175.926 177.584 -0.486 0.000 1.309 20 A CA -2.025 49.734 52.037 -0.463 0.000 0.839 20 A CB 2.115 20.962 19.000 -0.256 0.000 1.155 20 A HN 0.892 8.902 8.150 -0.233 0.000 0.501 21 I N 6.378 126.446 120.570 -0.836 0.000 2.304 21 I HA 0.438 4.703 4.170 -0.222 -0.228 0.291 21 I C -0.442 175.577 176.117 -0.163 0.000 1.018 21 I CA -1.190 59.871 61.300 -0.399 0.000 1.260 21 I CB 1.348 39.222 38.000 -0.210 0.000 1.390 21 I HN -0.056 7.170 8.210 -1.640 0.000 0.475 22 T N 9.952 124.462 114.554 -0.074 0.000 3.151 22 T HA 0.320 4.721 4.350 -0.156 -0.145 0.332 22 T C -0.508 174.213 174.700 0.035 0.000 1.245 22 T CA -0.647 61.410 62.100 -0.072 0.000 1.019 22 T CB -0.963 67.864 68.868 -0.069 0.000 1.109 22 T HN 0.854 8.961 8.240 -0.072 0.090 0.621 23 Y N 4.641 124.999 120.300 0.096 0.000 2.341 23 Y HA 0.712 5.511 4.550 0.098 -0.190 0.340 23 Y C -1.547 174.457 175.900 0.173 0.000 0.997 23 Y CA -3.490 54.689 58.100 0.132 0.000 1.149 23 Y CB 0.546 39.105 38.460 0.165 0.000 1.171 23 Y HN 0.817 8.869 8.280 -0.379 0.000 0.494 24 V N 5.963 126.013 119.914 0.226 0.000 2.406 24 V HA 0.588 5.014 4.120 0.109 -0.241 0.272 24 V C -0.719 175.525 176.094 0.250 0.000 1.043 24 V CA -1.007 61.385 62.300 0.154 0.000 0.915 24 V CB 0.726 32.581 31.823 0.054 0.000 0.988 24 V HN 0.848 9.067 8.190 0.214 0.099 0.466 25 Y N 5.567 125.940 120.300 0.122 0.000 2.509 25 Y HA 0.663 5.370 4.550 0.126 -0.082 0.341 25 Y C -2.803 173.144 175.900 0.078 0.000 1.038 25 Y CA -3.750 54.424 58.100 0.124 0.000 1.089 25 Y CB 3.197 41.755 38.460 0.164 0.000 1.241 25 Y HN 0.891 9.244 8.280 0.121 0.000 0.468 26 K N 3.425 123.868 120.400 0.073 0.000 2.579 26 K HA 0.322 4.538 4.320 -0.173 0.000 0.250 26 K C 0.137 176.794 176.600 0.094 0.000 0.952 26 K CA -0.953 55.322 56.287 -0.020 0.000 0.857 26 K CB 2.664 35.158 32.500 -0.011 0.000 1.123 26 K HN 0.345 8.714 8.250 0.200 0.000 0.433 27 G N 8.956 117.817 108.800 0.102 0.000 2.588 27 G HA2 -0.414 3.614 3.960 0.113 0.000 0.273 27 G HA3 -0.414 3.610 3.960 0.107 0.000 0.273 27 G C -1.023 174.018 174.900 0.235 0.000 1.211 27 G CA 1.203 46.388 45.100 0.141 0.000 0.958 27 G HN 0.764 9.069 8.290 0.024 0.000 0.543 28 D N 3.005 123.508 120.400 0.171 0.000 2.469 28 D HA 0.026 4.758 4.640 0.154 0.000 0.213 28 D C -1.515 174.864 176.300 0.132 0.000 1.135 28 D CA -0.369 53.715 54.000 0.140 0.000 0.834 28 D CB 1.101 41.947 40.800 0.078 0.000 1.009 28 D HN 0.353 8.801 8.370 0.130 0.000 0.507 29 K N 0.574 121.075 120.400 0.169 0.000 2.244 29 K HA 0.341 4.730 4.320 0.116 0.000 0.260 29 K C -1.946 174.784 176.600 0.216 0.000 0.951 29 K CA -0.917 55.460 56.287 0.150 0.000 0.826 29 K CB 2.485 35.055 32.500 0.116 0.000 1.108 29 K HN -0.893 7.409 8.250 0.187 0.060 0.433 30 V N 6.902 126.935 119.914 0.199 0.000 2.614 30 V HA -0.264 4.074 4.120 0.362 0.000 0.291 30 V C -0.658 175.549 176.094 0.189 0.000 1.049 30 V CA 1.740 64.189 62.300 0.248 0.000 1.038 30 V CB 0.234 32.176 31.823 0.198 0.000 0.980 30 V HN 0.329 8.604 8.190 0.142 0.000 0.481 31 L N 4.394 125.727 121.223 0.182 0.000 2.730 31 L HA 0.284 4.693 4.340 0.117 0.000 0.236 31 L C -0.908 176.029 176.870 0.111 0.000 1.061 31 L CA 0.542 55.457 54.840 0.125 0.000 0.898 31 L CB 1.338 43.454 42.059 0.095 0.000 1.270 31 L HN 0.890 9.251 8.230 0.218 0.000 0.500 32 K N -1.815 118.664 120.400 0.133 0.000 2.541 32 K HA 0.541 5.079 4.320 0.094 -0.162 0.250 32 K C -2.446 174.248 176.600 0.157 0.000 0.950 32 K CA -1.077 55.277 56.287 0.112 0.000 0.805 32 K CB 3.016 35.561 32.500 0.075 0.000 1.166 32 K HN -0.230 8.119 8.250 0.165 0.000 0.430 33 Q N 6.123 126.007 119.800 0.141 0.000 2.466 33 Q HA 0.317 4.812 4.340 0.258 0.000 0.242 33 Q C -1.855 174.208 176.000 0.106 0.000 1.046 33 Q CA -1.037 54.870 55.803 0.173 0.000 0.841 33 Q CB 1.978 30.813 28.738 0.161 0.000 1.193 33 Q HN 1.013 9.237 8.270 0.111 0.113 0.508 34 S N 8.768 124.522 115.700 0.090 0.000 2.485 34 S HA 0.306 4.991 4.470 0.004 -0.212 0.312 34 S C -0.859 173.738 174.600 -0.004 0.000 1.102 34 S CA -0.761 57.452 58.200 0.022 0.000 1.066 34 S CB -0.148 63.053 63.200 0.002 0.000 1.102 34 S HN 0.229 8.521 8.310 0.125 0.093 0.519 35 S N 9.010 124.698 115.700 -0.019 0.000 2.592 35 S HA 0.117 4.545 4.470 -0.071 0.000 0.305 35 S C -1.165 173.388 174.600 -0.078 0.000 1.118 35 S CA -0.228 57.945 58.200 -0.045 0.000 1.075 35 S CB 0.314 63.515 63.200 0.002 0.000 1.107 35 S HN 0.299 8.498 8.310 -0.024 0.097 0.503 36 E N 8.836 128.976 120.200 -0.101 0.000 2.046 36 E HA 0.241 4.722 4.350 -0.064 -0.170 0.279 36 E C -0.866 175.684 176.600 -0.084 0.000 0.989 36 E CA -0.695 55.656 56.400 -0.082 0.000 0.798 36 E CB 0.978 30.631 29.700 -0.078 0.000 1.086 36 E HN -0.069 8.211 8.360 -0.133 0.000 0.399 37 T N 8.451 122.974 114.554 -0.052 0.000 2.801 37 T HA 0.282 4.743 4.350 -0.062 -0.149 0.306 37 T C -1.435 173.268 174.700 0.005 0.000 1.020 37 T CA -0.194 61.884 62.100 -0.037 0.000 0.948 37 T CB 0.528 69.380 68.868 -0.027 0.000 0.962 37 T HN 0.734 8.847 8.240 -0.043 0.101 0.465 38 K N 9.780 130.186 120.400 0.010 0.000 2.219 38 K HA 0.141 4.544 4.320 0.137 0.000 0.280 38 K C -1.245 175.401 176.600 0.077 0.000 1.104 38 K CA -0.594 55.735 56.287 0.070 0.000 0.925 38 K CB 0.010 32.521 32.500 0.018 0.000 1.261 38 K HN 0.780 8.910 8.250 -0.025 0.105 0.445 39 I N 7.993 128.624 120.570 0.102 0.000 2.395 39 I HA 0.038 4.232 4.170 0.040 0.000 0.289 39 I C -1.249 174.957 176.117 0.148 0.000 1.023 39 I CA 0.083 61.422 61.300 0.066 0.000 1.350 39 I CB 0.987 38.978 38.000 -0.015 0.000 1.409 39 I HN 0.975 9.166 8.210 0.121 0.092 0.507 40 Q N 3.862 123.737 119.800 0.125 0.000 2.222 40 Q HA 0.348 4.902 4.340 0.357 0.000 0.252 40 Q C 0.172 176.291 176.000 0.199 0.000 0.926 40 Q CA -1.839 54.096 55.803 0.220 0.000 0.899 40 Q CB 1.649 30.477 28.738 0.150 0.000 1.250 40 Q HN 0.010 8.323 8.270 0.072 0.000 0.441 41 F N 0.259 120.247 119.950 0.062 0.000 2.426 41 F HA -0.354 4.187 4.527 0.024 0.000 0.309 41 F C 1.397 177.214 175.800 0.029 0.000 1.246 41 F CA 1.974 59.996 58.000 0.037 0.000 1.229 41 F CB -0.018 39.006 39.000 0.039 0.000 1.255 41 F HN -0.623 8.104 8.300 0.711 0.000 0.558 42 A N 0.739 123.676 122.820 0.195 0.000 1.467 42 A HA -0.570 3.807 4.320 0.094 0.000 0.224 42 A C 1.745 179.358 177.584 0.049 0.000 0.419 42 A CA 2.538 54.638 52.037 0.105 0.000 1.100 42 A CB -2.027 17.035 19.000 0.104 0.000 1.463 42 A HN 0.936 9.224 8.150 0.230 0.000 0.719 43 S N 0.249 115.977 115.700 0.047 0.000 2.382 43 S HA -0.227 4.256 4.470 0.022 0.000 0.228 43 S C 1.684 176.277 174.600 -0.012 0.000 1.027 43 S CA 2.964 61.176 58.200 0.021 0.000 0.991 43 S CB 0.191 63.408 63.200 0.029 0.000 0.823 43 S HN -0.245 8.031 8.310 0.076 0.079 0.469 44 I N -1.594 118.946 120.570 -0.049 0.000 2.830 44 I HA -0.131 3.994 4.170 -0.075 0.000 0.263 44 I C -0.218 175.848 176.117 -0.085 0.000 1.230 44 I CA 0.429 61.669 61.300 -0.099 0.000 1.480 44 I CB 0.483 38.355 38.000 -0.212 0.000 1.095 44 I HN -0.631 7.544 8.210 -0.045 0.008 0.455 45 G N -1.518 107.250 108.800 -0.052 0.000 2.176 45 G HA2 -0.327 3.686 3.960 -0.007 0.000 0.232 45 G HA3 -0.327 3.611 3.960 -0.036 0.000 0.232 45 G C -1.720 173.161 174.900 -0.031 0.000 0.986 45 G CA -0.056 45.025 45.100 -0.031 0.000 0.643 45 G HN -0.503 7.563 8.290 -0.032 0.205 0.522 46 A N -1.195 121.582 122.820 -0.072 0.000 2.290 46 A HA 0.342 4.844 4.320 -0.012 -0.189 0.310 46 A C -0.692 176.987 177.584 0.159 0.000 1.202 46 A CA -1.490 50.520 52.037 -0.045 0.000 0.837 46 A CB 1.484 20.323 19.000 -0.270 0.000 1.139 46 A HN -0.381 7.625 8.150 -0.125 0.069 0.509 47 T N 1.828 116.499 114.554 0.196 0.000 3.014 47 T HA 0.077 4.594 4.350 0.278 0.000 0.250 47 T C -0.071 174.799 174.700 0.283 0.000 1.060 47 T CA -0.183 62.059 62.100 0.237 0.000 1.040 47 T CB 0.331 69.269 68.868 0.116 0.000 0.971 47 T HN 0.490 8.803 8.240 0.123 0.000 0.497 48 T N -0.706 114.035 114.554 0.311 0.000 2.906 48 T HA 0.217 4.677 4.350 0.183 0.000 0.295 48 T C -0.198 174.780 174.700 0.463 0.000 1.075 48 T CA -2.422 59.843 62.100 0.276 0.000 1.005 48 T CB 1.807 70.756 68.868 0.135 0.000 1.136 48 T HN -0.751 7.641 8.240 0.254 0.000 0.498 49 K N 4.655 125.304 120.400 0.415 0.000 2.209 49 K HA -0.292 4.456 4.320 0.714 0.000 0.204 49 K C 1.336 178.090 176.600 0.255 0.000 1.048 49 K CA 3.357 59.937 56.287 0.489 0.000 0.940 49 K CB -0.392 32.407 32.500 0.499 0.000 0.729 49 K HN 0.623 9.016 8.250 0.239 0.000 0.451 50 E N 0.664 120.974 120.200 0.183 0.000 2.031 50 E HA -0.405 4.015 4.350 0.117 0.000 0.193 50 E C 1.635 178.259 176.600 0.040 0.000 0.994 50 E CA 3.440 59.902 56.400 0.104 0.000 0.800 50 E CB -0.409 29.340 29.700 0.081 0.000 0.752 50 E HN -0.393 8.055 8.360 0.182 0.021 0.447 51 D N -2.091 118.335 120.400 0.044 0.000 2.178 51 D HA -0.212 4.423 4.640 -0.008 0.000 0.201 51 D C 1.686 177.940 176.300 -0.078 0.000 0.980 51 D CA 3.007 57.005 54.000 -0.003 0.000 0.842 51 D CB -0.266 40.546 40.800 0.021 0.000 0.948 51 D HN 0.076 8.497 8.370 0.086 0.000 0.472 52 A N -0.677 122.069 122.820 -0.122 0.000 1.873 52 A HA -0.316 3.798 4.320 -0.343 0.000 0.215 52 A C 1.719 179.122 177.584 -0.303 0.000 1.186 52 A CA 3.191 55.038 52.037 -0.317 0.000 0.616 52 A CB -0.599 18.078 19.000 -0.539 0.000 0.823 52 A HN -0.148 7.893 8.150 -0.015 0.100 0.442 53 A N -1.572 121.075 122.820 -0.288 0.000 1.933 53 A HA -0.435 3.649 4.320 -0.394 0.000 0.218 53 A C 1.842 179.341 177.584 -0.143 0.000 1.175 53 A CA 3.032 54.904 52.037 -0.276 0.000 0.628 53 A CB -0.674 18.219 19.000 -0.179 0.000 0.814 53 A HN 0.147 8.169 8.150 -0.213 0.000 0.444 54 K N -3.628 116.716 120.400 -0.093 0.000 2.360 54 K HA -0.189 4.105 4.320 -0.044 0.000 0.201 54 K C 1.130 177.688 176.600 -0.069 0.000 1.046 54 K CA 2.121 58.373 56.287 -0.059 0.000 0.945 54 K CB -0.213 32.266 32.500 -0.036 0.000 0.750 54 K HN -0.252 7.948 8.250 -0.083 0.000 0.464 55 T N -0.174 114.318 114.554 -0.103 0.000 3.033 55 T HA -0.070 4.238 4.350 -0.071 0.000 0.248 55 T C 0.777 175.418 174.700 -0.099 0.000 1.040 55 T CA 2.903 64.944 62.100 -0.098 0.000 1.133 55 T CB 0.736 69.530 68.868 -0.122 0.000 0.895 55 T HN -0.441 7.534 8.240 -0.134 0.184 0.465 56 L N 0.384 121.525 121.223 -0.136 0.000 2.127 56 L HA -0.175 4.108 4.340 -0.094 0.000 0.203 56 L C 1.303 178.131 176.870 -0.070 0.000 1.080 56 L CA 2.695 57.462 54.840 -0.121 0.000 0.768 56 L CB -0.166 41.774 42.059 -0.199 0.000 0.924 56 L HN -0.033 7.989 8.230 -0.174 0.104 0.444 57 E N -0.642 119.515 120.200 -0.072 0.000 2.065 57 E HA -0.401 3.937 4.350 -0.020 0.000 0.201 57 E C 0.072 176.669 176.600 -0.006 0.000 1.016 57 E CA 5.384 61.767 56.400 -0.029 0.000 0.818 57 E CB -2.308 27.377 29.700 -0.024 0.000 0.749 57 E HN 0.391 8.578 8.360 -0.101 0.112 0.453 58 P HA -0.232 4.186 4.420 -0.003 0.000 0.218 58 P C 0.143 177.446 177.300 0.006 0.000 1.152 58 P CA 2.499 65.595 63.100 -0.006 0.000 0.857 58 P CB -0.466 31.224 31.700 -0.016 0.000 0.787 59 L N -4.773 116.458 121.223 0.013 0.000 2.102 59 L HA -0.211 4.140 4.340 0.018 0.000 0.202 59 L C 2.344 179.285 176.870 0.119 0.000 1.076 59 L CA 2.524 57.388 54.840 0.040 0.000 0.761 59 L CB -0.198 41.883 42.059 0.036 0.000 0.921 59 L HN -0.341 7.758 8.230 -0.002 0.130 0.444 60 S N 0.642 116.413 115.700 0.118 0.000 2.419 60 S HA -0.293 4.369 4.470 0.320 0.000 0.233 60 S C 1.751 176.472 174.600 0.202 0.000 1.016 60 S CA 3.609 61.919 58.200 0.184 0.000 0.974 60 S CB -0.356 62.879 63.200 0.059 0.000 0.786 60 S HN 0.375 8.719 8.310 0.056 0.000 0.492 61 A N -0.462 122.422 122.820 0.106 0.000 2.206 61 A HA -0.148 4.223 4.320 0.084 0.000 0.211 61 A C 0.183 177.804 177.584 0.060 0.000 1.158 61 A CA 1.187 53.269 52.037 0.075 0.000 0.761 61 A CB -0.724 18.298 19.000 0.037 0.000 0.801 61 A HN 0.034 8.200 8.150 0.072 0.027 0.473 62 K N -2.763 117.663 120.400 0.044 0.000 2.148 62 K HA -0.237 4.050 4.320 -0.055 0.000 0.204 62 K C 1.772 178.302 176.600 -0.117 0.000 1.050 62 K CA 2.181 58.425 56.287 -0.072 0.000 0.942 62 K CB 0.006 32.404 32.500 -0.170 0.000 0.724 62 K HN -0.436 7.670 8.250 0.082 0.193 0.446 63 Y N -2.610 117.687 120.300 -0.004 0.000 2.163 63 Y HA -0.378 4.168 4.550 -0.006 0.000 0.288 63 Y C 1.001 176.896 175.900 -0.009 0.000 1.136 63 Y CA 2.883 60.979 58.100 -0.006 0.000 1.147 63 Y CB 0.337 38.796 38.460 -0.003 0.000 0.987 63 Y HN -0.847 7.583 8.280 0.277 0.016 0.509 64 K N -2.961 117.531 120.400 0.154 0.000 7.614 64 K HA -0.543 3.818 4.320 0.069 0.000 0.367 64 K C -0.626 176.010 176.600 0.060 0.000 0.578 64 K CA 2.390 58.722 56.287 0.075 0.000 1.269 64 K CB -1.035 31.486 32.500 0.036 0.000 0.795 64 K HN -0.258 8.111 8.250 0.199 0.000 0.991 65 N N -0.863 117.860 118.700 0.039 0.000 2.595 65 N HA 0.121 4.881 4.740 0.033 0.000 0.291 65 N C 0.433 175.949 175.510 0.010 0.000 1.706 65 N CA -0.381 52.684 53.050 0.025 0.000 0.867 65 N CB 0.517 39.012 38.487 0.014 0.000 1.414 65 N HN -0.137 8.260 8.380 0.027 0.000 0.492 66 I N -0.409 120.169 120.570 0.013 0.000 2.208 66 I HA -0.379 3.773 4.170 -0.031 0.000 0.245 66 I C -0.638 175.460 176.117 -0.031 0.000 1.097 66 I CA 2.680 63.969 61.300 -0.019 0.000 1.363 66 I CB 0.380 38.364 38.000 -0.028 0.000 1.051 66 I HN 0.406 8.639 8.210 0.038 0.000 0.413 67 A N -4.058 118.757 122.820 -0.008 0.000 4.812 67 A HA 0.159 4.463 4.320 -0.027 0.000 0.246 67 A C -0.671 176.916 177.584 0.004 0.000 0.986 67 A CA -0.314 51.711 52.037 -0.020 0.000 0.616 67 A CB 0.938 19.908 19.000 -0.051 0.000 1.826 67 A HN -0.727 7.424 8.150 0.022 0.012 0.887 68 G N 0.173 108.974 108.800 0.001 0.000 3.353 68 G HA2 0.059 4.024 3.960 0.008 0.000 0.247 68 G HA3 0.059 4.023 3.960 0.006 0.000 0.247 68 G C -0.401 174.510 174.900 0.018 0.000 1.025 68 G CA 0.104 45.209 45.100 0.009 0.000 1.863 68 G HN 0.464 8.749 8.290 -0.009 0.000 0.635 69 V N -1.833 118.103 119.914 0.036 0.000 2.320 69 V HA 0.615 5.020 4.120 0.030 -0.267 0.265 69 V C -0.783 175.312 176.094 0.000 0.000 1.048 69 V CA -1.849 60.481 62.300 0.050 0.000 0.865 69 V CB 0.469 32.402 31.823 0.183 0.000 1.043 69 V HN -0.368 7.752 8.190 0.039 0.094 0.474 70 E N 7.547 127.719 120.200 -0.047 0.000 2.227 70 E HA 0.254 4.583 4.350 -0.035 0.000 0.282 70 E C -0.834 175.686 176.600 -0.133 0.000 1.015 70 E CA -2.017 54.346 56.400 -0.061 0.000 0.823 70 E CB 1.829 31.504 29.700 -0.042 0.000 1.081 70 E HN 0.526 8.755 8.360 -0.046 0.104 0.396 71 E N 3.497 123.630 120.200 -0.111 0.000 2.149 71 E HA 0.314 4.532 4.350 -0.221 0.000 0.255 71 E C -0.597 175.964 176.600 -0.064 0.000 0.888 71 E CA -1.758 54.556 56.400 -0.144 0.000 0.742 71 E CB -0.084 29.536 29.700 -0.132 0.000 1.164 71 E HN 0.477 8.801 8.360 -0.060 0.000 0.422 72 K N 5.879 126.246 120.400 -0.056 0.000 2.300 72 K HA 0.340 4.661 4.320 0.001 0.000 0.264 72 K C -1.301 175.310 176.600 0.019 0.000 1.083 72 K CA -1.563 54.717 56.287 -0.012 0.000 0.958 72 K CB 0.314 32.806 32.500 -0.013 0.000 1.318 72 K HN 0.595 8.795 8.250 -0.084 0.000 0.448 73 L N 5.840 127.101 121.223 0.062 0.000 2.385 73 L HA 0.059 4.452 4.340 0.088 0.000 0.285 73 L C -0.039 176.977 176.870 0.243 0.000 1.125 73 L CA -0.304 54.620 54.840 0.141 0.000 0.890 73 L CB -1.338 40.813 42.059 0.152 0.000 1.251 73 L HN 0.505 8.770 8.230 0.059 0.000 0.445 74 T N 3.438 118.093 114.554 0.167 0.000 2.781 74 T HA 0.339 4.696 4.350 0.012 0.000 0.305 74 T C -1.323 173.433 174.700 0.094 0.000 1.001 74 T CA -1.273 60.876 62.100 0.081 0.000 0.950 74 T CB 0.440 69.327 68.868 0.033 0.000 0.955 74 T HN 0.576 8.890 8.240 0.123 0.000 0.471 75 Y N 3.574 123.798 120.300 -0.126 0.000 2.433 75 Y HA 0.894 5.392 4.550 -0.340 -0.153 0.337 75 Y C -0.997 174.803 175.900 -0.167 0.000 1.026 75 Y CA -2.576 55.426 58.100 -0.164 0.000 1.037 75 Y CB 1.869 40.333 38.460 0.007 0.000 1.245 75 Y HN 0.192 8.290 8.280 -0.304 0.000 0.443 76 T N 1.695 116.104 114.554 -0.242 0.000 3.146 76 T HA 0.096 4.302 4.350 -0.240 0.000 0.235 76 T C 0.258 174.854 174.700 -0.173 0.000 0.985 76 T CA 0.483 62.444 62.100 -0.231 0.000 1.265 76 T CB 1.117 69.846 68.868 -0.233 0.000 0.946 76 T HN 0.332 8.350 8.240 -0.371 0.000 0.418 77 D N -1.726 118.499 120.400 -0.293 0.000 1.638 77 D HA 0.007 4.364 4.640 -0.473 0.000 0.722 77 D C 0.653 176.389 176.300 -0.939 0.000 0.662 77 D CA 0.929 54.635 54.000 -0.490 0.000 1.220 77 D CB 0.778 41.414 40.800 -0.274 0.000 1.303 77 D HN -0.040 8.131 8.370 -0.332 0.000 0.452 78 T N 0.994 115.255 114.554 -0.488 0.000 3.009 78 T HA 0.036 4.159 4.350 -0.377 0.000 0.258 78 T C -1.385 173.322 174.700 0.012 0.000 1.063 78 T CA 3.571 65.512 62.100 -0.264 0.000 1.139 78 T CB 1.792 70.684 68.868 0.040 0.000 0.890 78 T HN -0.619 7.443 8.240 -0.297 0.000 0.471 79 Y N -3.605 116.721 120.300 0.043 0.000 2.597 79 Y HA 0.545 5.527 4.550 0.609 -0.066 0.340 79 Y C -3.385 172.797 175.900 0.470 0.000 1.097 79 Y CA -2.450 55.865 58.100 0.358 0.000 1.037 79 Y CB 2.079 40.637 38.460 0.164 0.000 1.305 79 Y HN -0.913 7.262 8.280 -0.175 0.000 0.463 80 A N -1.134 121.920 122.820 0.390 0.000 2.340 80 A HA 0.474 5.028 4.320 0.139 -0.150 0.297 80 A C -1.974 175.726 177.584 0.194 0.000 1.195 80 A CA -1.762 50.392 52.037 0.194 0.000 0.769 80 A CB 2.374 21.394 19.000 0.034 0.000 1.163 80 A HN 0.966 9.267 8.150 0.433 0.108 0.472 81 Q N 6.380 126.301 119.800 0.202 0.000 2.390 81 Q HA 0.290 4.906 4.340 0.180 -0.168 0.249 81 Q C -1.007 175.048 176.000 0.092 0.000 0.996 81 Q CA -1.784 54.134 55.803 0.192 0.000 0.899 81 Q CB 1.752 30.655 28.738 0.275 0.000 1.216 81 Q HN 0.830 9.079 8.270 0.126 0.096 0.465 82 E N 9.268 129.492 120.200 0.041 0.000 1.893 82 E HA 0.106 4.618 4.350 0.005 -0.159 0.269 82 E C -1.248 175.332 176.600 -0.032 0.000 1.129 82 E CA -1.440 54.957 56.400 -0.006 0.000 0.904 82 E CB 0.421 30.102 29.700 -0.031 0.000 1.077 82 E HN 0.734 9.118 8.360 0.040 0.000 0.407 83 N N 8.234 126.918 118.700 -0.027 0.000 2.399 83 N HA -0.068 4.644 4.740 -0.047 0.000 0.259 83 N C -1.669 173.787 175.510 -0.090 0.000 1.160 83 N CA 0.360 53.383 53.050 -0.045 0.000 0.946 83 N CB 0.663 39.136 38.487 -0.023 0.000 1.156 83 N HN 0.430 8.807 8.380 -0.004 0.000 0.489 84 V N 7.032 126.875 119.914 -0.118 0.000 2.532 84 V HA 0.797 4.975 4.120 -0.234 -0.199 0.295 84 V C -0.109 175.915 176.094 -0.116 0.000 1.041 84 V CA -1.766 60.419 62.300 -0.191 0.000 0.926 84 V CB 1.980 33.632 31.823 -0.285 0.000 0.992 84 V HN 0.219 8.236 8.190 -0.096 0.115 0.457 85 T N 8.088 122.575 114.554 -0.113 0.000 3.008 85 T HA 0.317 4.828 4.350 -0.018 -0.171 0.328 85 T C -0.952 173.737 174.700 -0.019 0.000 1.020 85 T CA -0.016 62.059 62.100 -0.042 0.000 1.043 85 T CB 0.861 69.712 68.868 -0.028 0.000 1.010 85 T HN 0.766 8.908 8.240 -0.163 0.000 0.466 86 I N 7.873 128.458 120.570 0.024 0.000 2.297 86 I HA 0.084 4.291 4.170 0.062 0.000 0.291 86 I C -1.816 174.336 176.117 0.057 0.000 1.033 86 I CA -0.622 60.716 61.300 0.063 0.000 1.253 86 I CB 1.349 39.419 38.000 0.116 0.000 1.396 86 I HN 0.916 9.037 8.210 0.035 0.110 0.476 87 D N 7.711 128.133 120.400 0.036 0.000 2.325 87 D HA 0.125 4.905 4.640 0.044 -0.114 0.251 87 D C 0.479 176.789 176.300 0.016 0.000 1.196 87 D CA -0.140 53.878 54.000 0.030 0.000 0.866 87 D CB 1.189 41.998 40.800 0.016 0.000 1.101 87 D HN 0.491 8.779 8.370 0.031 0.100 0.476 88 M N 5.967 125.592 119.600 0.042 0.000 2.571 88 M HA 0.013 4.490 4.480 -0.005 0.000 0.235 88 M C -0.094 176.227 176.300 0.035 0.000 1.216 88 M CA 0.397 55.724 55.300 0.044 0.000 0.979 88 M CB -0.597 32.072 32.600 0.114 0.000 1.616 88 M HN 0.840 9.055 8.290 0.062 0.112 0.469 89 E N -1.735 118.474 120.200 0.015 0.000 2.498 89 E HA 0.085 4.454 4.350 0.031 0.000 0.203 89 E C -0.028 176.566 176.600 -0.009 0.000 1.013 89 E CA 0.665 57.075 56.400 0.016 0.000 0.927 89 E CB 0.701 30.415 29.700 0.023 0.000 1.012 89 E HN -0.222 8.302 8.360 0.010 -0.158 0.482 90 K N -1.232 119.143 120.400 -0.042 0.000 2.625 90 K HA 0.036 4.327 4.320 -0.047 0.000 0.190 90 K C -1.509 175.015 176.600 -0.127 0.000 1.174 90 K CA 0.060 56.311 56.287 -0.060 0.000 1.103 90 K CB 1.411 33.890 32.500 -0.036 0.000 0.900 90 K HN -0.699 7.462 8.250 -0.049 0.060 0.540 91 V N -2.686 117.097 119.914 -0.219 0.000 2.585 91 V HA -0.058 3.895 4.120 -0.279 0.000 0.296 91 V C -0.781 175.000 176.094 -0.521 0.000 1.035 91 V CA 0.203 62.252 62.300 -0.418 0.000 1.084 91 V CB 0.444 31.844 31.823 -0.704 0.000 0.953 91 V HN -0.828 7.254 8.190 -0.180 0.000 0.483 92 D N 5.068 125.239 120.400 -0.381 0.000 2.412 92 D HA 0.083 4.583 4.640 -0.233 0.000 0.224 92 D C -0.274 175.875 176.300 -0.252 0.000 1.093 92 D CA -0.963 52.880 54.000 -0.263 0.000 0.850 92 D CB 1.148 41.877 40.800 -0.117 0.000 1.046 92 D HN -0.023 8.178 8.370 -0.282 0.000 0.507 93 F N 4.960 124.911 119.950 0.002 0.000 2.780 93 F HA -0.231 4.294 4.527 -0.002 0.000 0.299 93 F C 0.948 176.742 175.800 -0.010 0.000 1.146 93 F CA 1.459 59.457 58.000 -0.003 0.000 1.428 93 F CB 0.078 39.078 39.000 0.000 0.000 1.115 93 F HN 0.444 8.702 8.300 -0.070 0.000 0.583 94 K N 0.687 121.160 120.400 0.121 0.000 1.984 94 K HA -0.306 4.061 4.320 0.077 0.000 0.209 94 K C 2.027 178.647 176.600 0.033 0.000 1.046 94 K CA 2.974 59.300 56.287 0.066 0.000 0.934 94 K CB -0.541 31.981 32.500 0.036 0.000 0.717 94 K HN -0.229 8.096 8.250 0.084 -0.025 0.438 95 A N -1.307 121.514 122.820 0.002 0.000 1.929 95 A HA -0.082 4.223 4.320 -0.024 0.000 0.216 95 A C 1.949 179.510 177.584 -0.038 0.000 1.176 95 A CA 2.433 54.454 52.037 -0.027 0.000 0.628 95 A CB -0.425 18.546 19.000 -0.048 0.000 0.816 95 A HN 0.056 8.590 8.150 -0.006 -0.388 0.444 96 L N -0.785 120.429 121.223 -0.015 0.000 2.129 96 L HA -0.420 3.873 4.340 -0.078 0.000 0.212 96 L C 1.022 177.903 176.870 0.018 0.000 1.087 96 L CA 2.787 57.624 54.840 -0.004 0.000 0.757 96 L CB -0.005 42.102 42.059 0.080 0.000 0.896 96 L HN -0.478 7.731 8.230 -0.004 0.019 0.434 97 Q N -2.927 116.899 119.800 0.042 0.000 2.291 97 Q HA -0.214 4.151 4.340 0.041 0.000 0.206 97 Q C 2.536 178.535 176.000 -0.002 0.000 0.976 97 Q CA 2.029 57.850 55.803 0.030 0.000 0.875 97 Q CB -0.313 28.444 28.738 0.033 0.000 0.927 97 Q HN -0.331 7.945 8.270 0.057 0.029 0.450 98 G N -2.755 106.029 108.800 -0.025 0.000 3.277 98 G HA2 0.122 4.066 3.960 -0.027 0.000 0.243 98 G HA3 0.122 4.058 3.960 -0.040 0.000 0.243 98 G C -1.196 173.656 174.900 -0.080 0.000 1.107 98 G CA -0.019 45.056 45.100 -0.041 0.000 0.771 98 G HN 0.275 8.382 8.290 -0.028 0.166 0.544 99 I N 0.795 121.294 120.570 -0.118 0.000 4.300 99 I HA 0.142 4.169 4.170 -0.239 0.000 0.234 99 I C 0.753 176.773 176.117 -0.162 0.000 1.037 99 I CA -0.018 61.139 61.300 -0.240 0.000 1.620 99 I CB 0.327 38.060 38.000 -0.445 0.000 1.514 99 I HN -0.377 7.578 8.210 -0.086 0.204 0.462 100 S N -1.598 114.041 115.700 -0.102 0.000 2.458 100 S HA 0.055 4.568 4.470 0.072 0.000 0.223 100 S C 1.465 176.097 174.600 0.053 0.000 1.019 100 S CA 1.826 60.050 58.200 0.040 0.000 0.937 100 S CB 1.691 64.970 63.200 0.132 0.000 0.788 100 S HN -0.430 7.805 8.310 -0.125 0.000 0.511 101 G N 1.060 109.879 108.800 0.032 0.000 5.229 101 G HA2 -0.457 3.678 3.960 0.026 0.000 0.250 101 G HA3 -0.457 3.524 3.960 0.035 0.000 0.250 101 G C -0.532 174.400 174.900 0.053 0.000 1.380 101 G CA 1.167 46.289 45.100 0.037 0.000 0.933 101 G HN -0.011 8.286 8.290 0.012 0.000 0.731 102 I N -0.248 120.364 120.570 0.069 0.000 6.250 102 I HA -0.487 3.738 4.170 0.092 0.000 0.126 102 I C -1.126 175.009 176.117 0.031 0.000 1.820 102 I CA 0.168 61.510 61.300 0.068 0.000 2.062 102 I CB -2.967 35.077 38.000 0.073 0.000 3.453 102 I HN 0.127 8.323 8.210 0.080 0.062 0.177 103 N N -1.039 117.678 118.700 0.027 0.000 2.482 103 N HA -0.116 4.620 4.740 -0.006 0.000 0.220 103 N C -0.187 175.317 175.510 -0.011 0.000 1.255 103 N CA 0.168 53.220 53.050 0.004 0.000 0.850 103 N CB -0.778 37.713 38.487 0.006 0.000 1.127 103 N HN 0.258 8.659 8.380 0.041 0.004 0.475 104 V N -0.930 118.974 119.914 -0.016 0.000 2.379 104 V HA -0.123 3.964 4.120 -0.055 0.000 0.245 104 V C 0.260 176.317 176.094 -0.062 0.000 1.044 104 V CA 1.760 64.029 62.300 -0.050 0.000 1.036 104 V CB 0.023 31.802 31.823 -0.073 0.000 0.664 104 V HN -0.575 7.480 8.190 -0.001 0.135 0.453 105 S N -1.087 114.578 115.700 -0.057 0.000 2.677 105 S HA 0.173 4.607 4.470 -0.059 0.000 0.283 105 S C -0.403 174.160 174.600 -0.062 0.000 1.159 105 S CA -1.431 56.731 58.200 -0.063 0.000 1.001 105 S CB 1.498 64.653 63.200 -0.074 0.000 1.032 105 S HN -0.782 7.499 8.310 -0.049 0.000 0.487 106 A N 8.328 131.114 122.820 -0.057 0.000 2.019 106 A HA -0.169 4.117 4.320 -0.056 0.000 0.219 106 A C 1.394 178.928 177.584 -0.083 0.000 1.164 106 A CA 2.439 54.441 52.037 -0.060 0.000 0.644 106 A CB -0.138 18.834 19.000 -0.047 0.000 0.805 106 A HN 0.790 8.909 8.150 -0.052 0.000 0.449 107 E N -3.080 117.071 120.200 -0.082 0.000 2.150 107 E HA -0.271 4.024 4.350 -0.093 0.000 0.193 107 E C 2.022 178.547 176.600 -0.125 0.000 0.985 107 E CA 2.346 58.690 56.400 -0.093 0.000 0.814 107 E CB -0.495 29.160 29.700 -0.075 0.000 0.752 107 E HN -0.298 7.985 8.360 -0.071 0.035 0.466 108 D N 0.069 120.397 120.400 -0.120 0.000 2.106 108 D HA -0.172 4.384 4.640 -0.139 0.000 0.203 108 D C 1.282 177.459 176.300 -0.205 0.000 0.977 108 D CA 2.774 56.691 54.000 -0.138 0.000 0.844 108 D CB 0.203 40.941 40.800 -0.104 0.000 1.002 108 D HN -0.716 7.466 8.370 -0.100 0.128 0.461 109 A N -2.392 120.329 122.820 -0.165 0.000 1.969 109 A HA -0.286 3.948 4.320 -0.144 0.000 0.218 109 A C 1.751 179.110 177.584 -0.375 0.000 1.169 109 A CA 2.633 54.566 52.037 -0.175 0.000 0.635 109 A CB -0.184 18.789 19.000 -0.045 0.000 0.810 109 A HN -0.538 7.542 8.150 -0.117 0.000 0.445 110 K N -5.144 115.069 120.400 -0.311 0.000 2.166 110 K HA -0.081 4.089 4.320 -0.249 0.000 0.201 110 K C 1.170 177.502 176.600 -0.447 0.000 1.052 110 K CA 1.608 57.715 56.287 -0.301 0.000 0.969 110 K CB 0.502 32.919 32.500 -0.138 0.000 0.761 110 K HN -0.575 7.515 8.250 -0.223 0.026 0.459 111 K N -4.175 115.986 120.400 -0.398 0.000 2.379 111 K HA 0.005 4.192 4.320 -0.222 0.000 0.194 111 K C 0.003 176.377 176.600 -0.377 0.000 1.031 111 K CA 0.033 56.143 56.287 -0.296 0.000 1.037 111 K CB 1.158 33.558 32.500 -0.168 0.000 0.824 111 K HN -0.621 7.425 8.250 -0.339 0.000 0.516 112 G N -0.374 108.013 108.800 -0.689 0.000 3.363 112 G HA2 -0.269 3.171 3.960 -0.866 0.000 0.685 112 G HA3 -0.269 3.600 3.960 -0.152 0.000 0.685 112 G C -1.729 173.064 174.900 -0.178 0.000 1.199 112 G CA -0.729 44.089 45.100 -0.470 0.000 0.946 112 G HN -0.631 7.111 8.290 -0.837 0.047 0.558 113 I N 4.521 125.066 120.570 -0.042 0.000 2.662 113 I HA 0.204 4.598 4.170 -0.072 -0.267 0.285 113 I C 0.477 176.602 176.117 0.013 0.000 1.161 113 I CA -0.890 60.404 61.300 -0.009 0.000 1.415 113 I CB -1.170 36.862 38.000 0.054 0.000 1.385 113 I HN 0.176 8.445 8.210 0.099 0.000 0.552 114 T N 8.067 122.606 114.554 -0.025 0.000 2.932 114 T HA 0.357 4.723 4.350 0.027 0.000 0.289 114 T C -0.105 174.575 174.700 -0.033 0.000 1.039 114 T CA -0.726 61.370 62.100 -0.008 0.000 1.024 114 T CB 2.796 71.653 68.868 -0.017 0.000 1.090 114 T HN -0.373 7.980 8.240 -0.055 -0.146 0.496 115 M N 5.004 124.590 119.600 -0.024 0.000 2.117 115 M HA -0.404 4.015 4.480 -0.102 0.000 0.262 115 M C 1.018 177.261 176.300 -0.095 0.000 1.065 115 M CA 2.528 57.775 55.300 -0.089 0.000 1.114 115 M CB -0.288 32.227 32.600 -0.143 0.000 1.361 115 M HN 0.666 8.963 8.290 0.012 0.000 0.408 116 A N -2.487 120.295 122.820 -0.063 0.000 1.933 116 A HA -0.375 3.910 4.320 -0.060 0.000 0.218 116 A C 2.336 179.880 177.584 -0.066 0.000 1.175 116 A CA 3.135 55.138 52.037 -0.057 0.000 0.628 116 A CB -1.306 17.671 19.000 -0.038 0.000 0.814 116 A HN 0.503 8.627 8.150 -0.043 0.000 0.444 117 Q N -1.055 118.703 119.800 -0.071 0.000 1.941 117 Q HA -0.324 3.969 4.340 -0.078 0.000 0.201 117 Q C 2.298 178.234 176.000 -0.106 0.000 0.982 117 Q CA 2.867 58.620 55.803 -0.083 0.000 0.839 117 Q CB -0.284 28.404 28.738 -0.084 0.000 0.904 117 Q HN -0.534 7.598 8.270 -0.063 0.101 0.427 118 M N 0.837 120.357 119.600 -0.133 0.000 2.116 118 M HA -0.481 3.877 4.480 -0.203 0.000 0.255 118 M C 2.111 178.314 176.300 -0.162 0.000 1.075 118 M CA 3.680 58.856 55.300 -0.207 0.000 1.087 118 M CB -0.119 32.271 32.600 -0.350 0.000 1.340 118 M HN 0.308 8.526 8.290 -0.120 0.000 0.402 119 E N -0.705 119.433 120.200 -0.102 0.000 2.005 119 E HA -0.301 4.046 4.350 -0.005 0.000 0.198 119 E C 2.697 179.255 176.600 -0.070 0.000 1.010 119 E CA 3.270 59.638 56.400 -0.053 0.000 0.825 119 E CB -0.131 29.539 29.700 -0.050 0.000 0.769 119 E HN -0.219 8.073 8.360 -0.106 0.004 0.456 120 L N -1.385 119.793 121.223 -0.075 0.000 2.131 120 L HA -0.290 4.009 4.340 -0.069 0.000 0.210 120 L C 2.827 179.637 176.870 -0.101 0.000 1.092 120 L CA 2.814 57.608 54.840 -0.077 0.000 0.759 120 L CB -0.129 41.890 42.059 -0.067 0.000 0.903 120 L HN -0.521 7.665 8.230 -0.073 0.000 0.435 121 V N -0.874 118.972 119.914 -0.113 0.000 2.488 121 V HA -0.384 3.660 4.120 -0.126 0.000 0.246 121 V C 1.854 177.843 176.094 -0.176 0.000 1.046 121 V CA 3.570 65.791 62.300 -0.131 0.000 1.053 121 V CB -0.524 31.229 31.823 -0.116 0.000 0.679 121 V HN 0.672 8.665 8.190 -0.108 0.133 0.458 122 M N -0.246 119.246 119.600 -0.180 0.000 2.319 122 M HA -0.258 4.056 4.480 -0.278 0.000 0.265 122 M C 2.053 178.196 176.300 -0.260 0.000 1.068 122 M CA 1.839 56.993 55.300 -0.243 0.000 1.118 122 M CB -1.279 31.170 32.600 -0.252 0.000 1.395 122 M HN 0.260 8.349 8.290 -0.154 0.109 0.435 123 K N -0.030 120.267 120.400 -0.171 0.000 2.097 123 K HA -0.138 4.103 4.320 -0.131 0.000 0.205 123 K C 2.247 178.739 176.600 -0.180 0.000 1.050 123 K CA 2.268 58.469 56.287 -0.142 0.000 0.938 123 K CB -0.656 31.792 32.500 -0.087 0.000 0.718 123 K HN -0.087 8.080 8.250 -0.137 0.000 0.442 124 A N -2.119 120.589 122.820 -0.187 0.000 2.015 124 A HA -0.049 4.179 4.320 -0.153 0.000 0.219 124 A C 1.715 179.130 177.584 -0.282 0.000 1.163 124 A CA 2.237 54.160 52.037 -0.189 0.000 0.646 124 A CB -0.713 18.196 19.000 -0.151 0.000 0.806 124 A HN -0.292 7.571 8.150 -0.170 0.186 0.448 125 A N -3.993 118.567 122.820 -0.433 0.000 2.168 125 A HA -0.122 3.863 4.320 -0.558 0.000 0.215 125 A C 0.460 177.500 177.584 -0.908 0.000 1.152 125 A CA 0.425 52.000 52.037 -0.770 0.000 0.716 125 A CB -0.085 18.218 19.000 -1.163 0.000 0.794 125 A HN -0.428 7.359 8.150 -0.389 0.130 0.465 126 G N -2.063 106.413 108.800 -0.539 0.000 2.160 126 G HA2 -0.337 3.513 3.960 -0.184 0.000 0.244 126 G HA3 -0.337 3.473 3.960 -0.250 0.000 0.244 126 G C -0.537 174.263 174.900 -0.167 0.000 1.022 126 G CA 0.065 44.985 45.100 -0.300 0.000 0.741 126 G HN -0.539 7.312 8.290 -0.422 0.186 0.508 127 F N 0.582 120.462 119.950 -0.117 0.000 2.377 127 F HA 0.143 4.670 4.527 -0.000 0.000 0.328 127 F C -0.542 175.235 175.800 -0.038 0.000 1.094 127 F CA -1.886 56.057 58.000 -0.095 0.000 1.093 127 F CB 1.693 40.482 39.000 -0.352 0.000 1.214 127 F HN -0.789 7.241 8.300 -0.409 0.024 0.518 128 K N 1.279 121.853 120.400 0.289 0.000 2.240 128 K HA 0.293 4.692 4.320 0.131 0.000 0.271 128 K C -1.041 175.705 176.600 0.243 0.000 1.018 128 K CA -1.317 55.084 56.287 0.191 0.000 0.874 128 K CB 0.621 33.205 32.500 0.140 0.000 1.098 128 K HN 0.125 8.593 8.250 0.364 0.000 0.458 129 E N 4.630 124.941 120.200 0.186 0.000 2.313 129 E HA -0.047 4.508 4.350 0.340 0.000 0.276 129 E C -0.633 176.031 176.600 0.107 0.000 1.031 129 E CA -0.022 56.501 56.400 0.205 0.000 0.857 129 E CB 0.568 30.362 29.700 0.158 0.000 1.040 129 E HN 0.706 9.142 8.360 0.126 0.000 0.408 130 V N -2.931 117.042 119.914 0.100 0.000 3.578 130 V HA 0.222 4.356 4.120 0.022 0.000 0.290 130 V C 0.032 176.144 176.094 0.030 0.000 1.376 130 V CA -1.599 60.732 62.300 0.052 0.000 1.083 130 V CB 0.281 32.149 31.823 0.074 0.000 0.911 130 V HN 0.337 8.606 8.190 0.132 0.000 0.433 131 K N -0.826 119.593 120.400 0.031 0.000 10.479 131 K HA -0.485 3.843 4.320 0.014 0.000 0.489 131 K C -0.248 176.358 176.600 0.010 0.000 0.452 131 K CA 3.286 59.584 56.287 0.019 0.000 1.755 131 K CB -1.582 30.930 32.500 0.021 0.000 0.798 131 K HN -0.111 8.101 8.250 0.055 0.072 1.199 132 L N -4.766 116.476 121.223 0.030 0.000 3.902 132 L HA 0.140 4.488 4.340 0.014 0.000 0.375 132 L C -1.520 175.391 176.870 0.069 0.000 1.252 132 L CA -0.521 54.337 54.840 0.030 0.000 1.221 132 L CB 1.486 43.555 42.059 0.017 0.000 1.484 132 L HN -0.159 8.098 8.230 0.045 0.000 0.620 133 E N 0.584 120.842 120.200 0.096 0.000 2.183 133 E HA 0.186 4.630 4.350 0.156 0.000 0.271 133 E C -1.688 175.036 176.600 0.207 0.000 0.919 133 E CA -0.861 55.631 56.400 0.154 0.000 0.781 133 E CB 2.068 31.874 29.700 0.176 0.000 1.140 133 E HN -0.194 8.107 8.360 0.075 0.104 0.402 134 H N 4.663 123.809 119.070 0.126 0.000 3.255 134 H HA 0.128 4.742 4.556 0.096 0.000 0.256 134 H C 0.412 175.851 175.328 0.184 0.000 1.049 134 H CA 0.312 56.433 56.048 0.121 0.000 1.202 134 H CB 1.741 31.552 29.762 0.081 0.000 1.497 134 H HN 0.311 8.763 8.280 0.287 0.000 0.503 135 H N 1.947 121.087 119.070 0.118 0.000 2.568 135 H HA 0.110 4.686 4.556 0.034 0.000 0.302 135 H C -0.593 174.801 175.328 0.110 0.000 1.065 135 H CA -0.531 55.566 56.048 0.082 0.000 1.140 135 H CB 0.079 29.895 29.762 0.090 0.000 1.474 135 H HN -0.091 8.801 8.280 0.332 -0.413 0.545 136 H N -0.603 118.473 119.070 0.010 0.000 2.457 136 H HA -0.232 4.347 4.556 0.038 0.000 0.294 136 H C 0.083 175.404 175.328 -0.011 0.000 1.064 136 H CA 1.701 57.757 56.048 0.014 0.000 1.330 136 H CB 0.152 29.935 29.762 0.034 0.000 1.395 136 H HN -0.210 8.077 8.280 0.199 0.113 0.541 137 H N -0.217 118.792 119.070 -0.101 0.000 3.205 137 H HA -0.076 4.447 4.556 -0.055 0.000 0.262 137 H C 0.286 175.490 175.328 -0.207 0.000 1.333 137 H CA -0.260 55.712 56.048 -0.127 0.000 1.499 137 H CB -0.651 29.032 29.762 -0.132 0.000 1.609 137 H HN -0.178 8.105 8.280 0.070 0.039 0.498 138 H N 7.268 126.087 119.070 -0.418 0.000 2.270 138 H HA -0.247 4.120 4.556 -0.316 0.000 0.299 138 H C -1.126 174.034 175.328 -0.280 0.000 1.077 138 H CA 2.317 58.172 56.048 -0.321 0.000 1.294 138 H CB 0.919 30.548 29.762 -0.222 0.000 1.371 138 H HN -0.279 7.884 8.280 -0.196 0.000 0.491 139 H N 0.000 118.764 119.070 -0.510 0.000 2.539 139 H HA 0.000 4.248 4.556 -0.513 0.000 0.296 139 H CA 0.000 55.761 56.048 -0.478 0.000 1.023 139 H CB 0.000 29.587 29.762 -0.293 0.000 1.292 139 H HN 0.000 8.106 8.280 -0.289 0.000 0.496