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 1ni7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTNPQFAGHP FGTTVTAETL RNTFAPLTQW EDKYRQLIML GKQLPALPDE DATA SEQUENCE LKAQAKEIAG CENRVWLGYT VAENGKMHFF GDSEGRIVRG LLAVLLTAVE DATA SEQUENCE GKTAAELQAQ SPLALFDELG LRAQLSASRS QGLNALSEAI IAATKQVLE 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 4.474 4.480 -0.010 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 T N 1.244 115.788 114.554 -0.016 0.000 2.686 2 T HA 0.432 4.767 4.350 -0.024 0.000 0.308 2 T C -2.303 172.383 174.700 -0.023 0.000 1.667 2 T CA -0.457 61.630 62.100 -0.021 0.000 0.987 2 T CB 1.364 70.220 68.868 -0.021 0.000 1.652 2 T HN 0.297 8.528 8.240 -0.014 0.000 0.496 3 N N 1.924 120.605 118.700 -0.031 0.000 2.655 3 N HA 0.246 4.972 4.740 -0.024 0.000 0.277 3 N C -2.714 172.766 175.510 -0.050 0.000 1.177 3 N CA -0.561 52.469 53.050 -0.033 0.000 0.882 3 N CB 1.446 39.913 38.487 -0.034 0.000 1.481 3 N HN 0.055 8.412 8.380 -0.038 0.000 0.547 4 P HA 0.233 4.592 4.420 -0.101 0.000 0.275 4 P C -1.352 175.904 177.300 -0.074 0.000 1.228 4 P CA -0.107 62.958 63.100 -0.059 0.000 0.786 4 P CB 1.071 32.774 31.700 0.005 0.000 0.927 5 Q N 0.620 120.317 119.800 -0.172 0.000 2.284 5 Q HA 0.252 4.557 4.340 -0.059 0.000 0.269 5 Q C -1.633 174.181 176.000 -0.310 0.000 1.026 5 Q CA -0.142 55.566 55.803 -0.158 0.000 0.831 5 Q CB 1.862 30.514 28.738 -0.144 0.000 1.322 5 Q HN 0.196 8.286 8.270 -0.300 0.000 0.419 6 F N 1.412 121.306 119.950 -0.093 0.000 2.754 6 F HA 0.198 4.672 4.527 -0.089 0.000 0.320 6 F C -1.231 174.482 175.800 -0.145 0.000 1.156 6 F CA -0.468 57.468 58.000 -0.107 0.000 0.950 6 F CB 1.196 40.129 39.000 -0.112 0.000 1.388 6 F HN 0.002 8.335 8.300 0.056 0.000 0.485 7 A N 0.711 123.635 122.820 0.174 0.000 2.108 7 A HA -0.200 4.159 4.320 0.065 0.000 0.270 7 A C -0.769 176.685 177.584 -0.216 0.000 1.390 7 A CA 0.018 52.047 52.037 -0.013 0.000 0.729 7 A CB -0.617 18.349 19.000 -0.056 0.000 1.185 7 A HN 0.315 8.683 8.150 0.364 0.000 0.318 8 G N 1.563 110.293 108.800 -0.117 0.000 3.574 8 G HA2 -0.000 3.843 3.960 -0.195 0.000 0.262 8 G HA3 -0.000 3.901 3.960 -0.097 0.000 0.262 8 G C -0.887 173.911 174.900 -0.171 0.000 1.231 8 G CA -0.375 44.631 45.100 -0.157 0.000 1.608 8 G HN 0.653 8.931 8.290 -0.020 0.000 0.628 9 H N 0.506 119.503 119.070 -0.122 0.000 2.607 9 H HA 0.268 4.591 4.556 -0.388 0.000 0.367 9 H C -1.710 173.314 175.328 -0.508 0.000 1.181 9 H CA -2.936 52.863 56.048 -0.415 0.000 1.402 9 H CB 0.771 30.232 29.762 -0.501 0.000 1.474 9 H HN -0.661 7.126 8.280 -0.679 0.086 0.596 10 P HA -0.122 4.207 4.420 -0.152 0.000 0.200 10 P C -0.428 176.777 177.300 -0.158 0.000 1.198 10 P CA 0.159 63.070 63.100 -0.315 0.000 0.892 10 P CB 0.366 31.909 31.700 -0.263 0.000 0.724 11 F N -3.346 116.631 119.950 0.044 0.000 2.093 11 F HA -0.496 4.130 4.527 -0.049 -0.128 0.169 11 F C 1.369 177.173 175.800 0.006 0.000 1.007 11 F CA 0.280 58.266 58.000 -0.023 0.000 0.760 11 F CB -2.886 36.039 39.000 -0.125 0.000 0.867 11 F HN 0.044 8.229 8.300 -0.192 0.000 0.773 12 G N 3.362 112.249 108.800 0.145 0.000 3.079 12 G HA2 -0.477 3.520 3.960 0.062 0.000 0.214 12 G HA3 -0.477 3.546 3.960 0.105 0.000 0.214 12 G C 0.182 175.122 174.900 0.066 0.000 1.335 12 G CA 0.775 45.929 45.100 0.090 0.000 0.822 12 G HN 0.675 8.874 8.290 0.127 0.166 0.545 13 T N 2.081 116.678 114.554 0.071 0.000 2.555 13 T HA -0.342 4.036 4.350 0.047 0.000 0.264 13 T C 0.735 175.443 174.700 0.014 0.000 1.083 13 T CA 3.219 65.344 62.100 0.041 0.000 1.179 13 T CB -0.006 68.880 68.868 0.031 0.000 0.863 13 T HN -0.196 8.038 8.240 0.099 0.066 0.412 14 T N -1.107 113.445 114.554 -0.003 0.000 2.975 14 T HA 0.036 4.379 4.350 -0.011 0.000 0.257 14 T C -0.508 174.183 174.700 -0.015 0.000 1.003 14 T CA 0.759 62.849 62.100 -0.016 0.000 0.932 14 T CB 0.831 69.680 68.868 -0.032 0.000 1.087 14 T HN -0.398 7.834 8.240 -0.014 0.000 0.512 15 V N 3.963 123.879 119.914 0.005 0.000 2.233 15 V HA 0.142 4.257 4.120 -0.008 0.000 0.261 15 V C -1.360 174.759 176.094 0.042 0.000 1.076 15 V CA -1.279 61.036 62.300 0.025 0.000 1.001 15 V CB 0.111 31.978 31.823 0.073 0.000 1.206 15 V HN -0.381 7.818 8.190 0.015 0.000 0.468 16 T N 4.395 118.956 114.554 0.011 0.000 2.922 16 T HA 0.152 4.514 4.350 0.021 0.000 0.285 16 T C 0.825 175.518 174.700 -0.012 0.000 1.005 16 T CA -1.552 60.552 62.100 0.008 0.000 1.061 16 T CB 1.829 70.701 68.868 0.007 0.000 1.007 16 T HN -0.579 7.659 8.240 -0.004 0.000 0.502 17 A N 3.464 126.274 122.820 -0.018 0.000 2.042 17 A HA -0.401 3.898 4.320 -0.035 0.000 0.222 17 A C 2.185 179.762 177.584 -0.010 0.000 1.167 17 A CA 3.429 55.451 52.037 -0.024 0.000 0.649 17 A CB -0.743 18.238 19.000 -0.031 0.000 0.809 17 A HN 0.902 9.043 8.150 -0.016 0.000 0.457 18 E N -1.647 118.546 120.200 -0.011 0.000 2.016 18 E HA -0.231 4.119 4.350 0.000 0.000 0.190 18 E C 1.939 178.523 176.600 -0.026 0.000 0.985 18 E CA 3.235 59.629 56.400 -0.009 0.000 0.802 18 E CB -0.719 28.977 29.700 -0.006 0.000 0.762 18 E HN 0.075 8.404 8.360 -0.010 0.026 0.448 19 T N 2.680 117.211 114.554 -0.037 0.000 2.685 19 T HA -0.399 3.916 4.350 -0.057 0.000 0.268 19 T C 2.376 177.001 174.700 -0.126 0.000 1.034 19 T CA 4.468 66.529 62.100 -0.065 0.000 1.149 19 T CB -0.232 68.604 68.868 -0.054 0.000 0.860 19 T HN -0.131 8.093 8.240 -0.026 0.000 0.449 20 L N -0.987 120.157 121.223 -0.130 0.000 2.093 20 L HA -0.316 3.751 4.340 -0.455 0.000 0.208 20 L C 1.770 178.512 176.870 -0.215 0.000 1.085 20 L CA 3.187 57.870 54.840 -0.262 0.000 0.755 20 L CB -0.509 41.490 42.059 -0.099 0.000 0.904 20 L HN 0.281 8.462 8.230 -0.076 0.004 0.435 21 R N -1.019 119.469 120.500 -0.020 0.000 2.148 21 R HA -0.310 4.149 4.340 0.199 0.000 0.223 21 R C 2.722 179.037 176.300 0.025 0.000 1.088 21 R CA 3.306 59.449 56.100 0.071 0.000 0.985 21 R CB -0.397 29.937 30.300 0.058 0.000 0.880 21 R HN 0.113 8.245 8.270 -0.017 0.128 0.451 22 N N -2.636 116.041 118.700 -0.039 0.000 2.270 22 N HA -0.139 4.599 4.740 -0.005 0.000 0.181 22 N C 1.120 176.591 175.510 -0.064 0.000 1.016 22 N CA 2.769 55.797 53.050 -0.036 0.000 0.870 22 N CB 0.097 38.558 38.487 -0.044 0.000 0.979 22 N HN 0.090 8.301 8.380 -0.062 0.132 0.431 23 T N 0.447 114.896 114.554 -0.175 0.000 2.851 23 T HA -0.067 4.205 4.350 -0.130 0.000 0.262 23 T C 1.356 175.983 174.700 -0.122 0.000 1.043 23 T CA 3.606 65.563 62.100 -0.239 0.000 1.140 23 T CB 0.622 69.214 68.868 -0.459 0.000 0.872 23 T HN -0.365 7.609 8.240 -0.243 0.120 0.446 24 F N -0.725 119.244 119.950 0.032 0.000 2.569 24 F HA -0.056 4.503 4.527 0.053 0.000 0.295 24 F C 0.701 176.524 175.800 0.038 0.000 1.115 24 F CA -0.029 57.998 58.000 0.045 0.000 1.450 24 F CB -1.358 37.673 39.000 0.053 0.000 1.107 24 F HN -0.041 8.134 8.300 -0.208 0.000 0.563 25 A N 0.349 123.276 122.820 0.178 0.000 1.894 25 A HA -0.272 4.117 4.320 0.114 0.000 0.220 25 A C -1.075 176.569 177.584 0.099 0.000 1.237 25 A CA 3.718 55.821 52.037 0.110 0.000 0.660 25 A CB -2.446 16.590 19.000 0.060 0.000 0.835 25 A HN 0.092 8.086 8.150 0.119 0.227 0.461 26 P HA -0.060 4.397 4.420 0.063 0.000 0.218 26 P C -0.670 176.689 177.300 0.098 0.000 1.152 26 P CA 0.944 64.090 63.100 0.076 0.000 0.826 26 P CB 0.090 31.824 31.700 0.056 0.000 0.790 27 L N -1.473 119.837 121.223 0.146 0.000 2.536 27 L HA -0.142 4.274 4.340 0.126 0.000 0.282 27 L C 0.203 177.162 176.870 0.148 0.000 1.174 27 L CA 0.016 54.956 54.840 0.167 0.000 0.989 27 L CB -2.120 40.093 42.059 0.257 0.000 1.311 27 L HN -0.752 7.513 8.230 0.170 0.067 0.455 28 T N 2.691 117.306 114.554 0.103 0.000 3.054 28 T HA 0.036 4.434 4.350 0.079 0.000 0.259 28 T C 0.398 175.148 174.700 0.084 0.000 1.092 28 T CA 0.650 62.798 62.100 0.080 0.000 1.121 28 T CB 0.944 69.847 68.868 0.058 0.000 0.912 28 T HN -0.143 8.151 8.240 0.089 0.000 0.489 29 Q N 1.646 121.504 119.800 0.097 0.000 2.288 29 Q HA 0.048 4.453 4.340 0.108 0.000 0.258 29 Q C 0.737 176.837 176.000 0.166 0.000 0.957 29 Q CA -0.584 55.287 55.803 0.112 0.000 0.919 29 Q CB 0.413 29.202 28.738 0.085 0.000 1.185 29 Q HN -0.699 7.716 8.270 0.095 -0.088 0.408 30 W N 7.078 128.354 121.300 -0.040 0.000 2.321 30 W HA -0.429 4.179 4.660 -0.085 0.000 0.306 30 W C 0.965 177.477 176.519 -0.012 0.000 1.217 30 W CA 3.628 60.934 57.345 -0.065 0.000 1.257 30 W CB -0.126 29.266 29.460 -0.114 0.000 1.145 30 W HN 0.913 9.263 8.180 0.283 0.000 0.509 31 E N -3.454 116.759 120.200 0.021 0.000 2.169 31 E HA -0.496 3.732 4.350 -0.203 0.000 0.202 31 E C 2.326 178.919 176.600 -0.011 0.000 1.016 31 E CA 3.710 60.069 56.400 -0.069 0.000 0.817 31 E CB -0.732 28.961 29.700 -0.011 0.000 0.736 31 E HN 0.387 8.813 8.360 0.108 -0.001 0.462 32 D N -0.569 119.862 120.400 0.052 0.000 2.084 32 D HA -0.167 4.518 4.640 0.075 0.000 0.196 32 D C 2.072 178.447 176.300 0.124 0.000 0.985 32 D CA 3.017 57.073 54.000 0.093 0.000 0.826 32 D CB -0.308 40.570 40.800 0.130 0.000 0.978 32 D HN -0.140 8.153 8.370 0.075 0.123 0.456 33 K N 1.030 121.493 120.400 0.104 0.000 2.015 33 K HA -0.348 4.069 4.320 0.161 0.000 0.216 33 K C 2.584 179.236 176.600 0.087 0.000 1.052 33 K CA 3.270 59.575 56.287 0.029 0.000 0.937 33 K CB -0.289 32.119 32.500 -0.152 0.000 0.719 33 K HN -0.660 7.600 8.250 0.101 0.050 0.446 34 Y N -1.872 118.277 120.300 -0.252 0.000 2.274 34 Y HA -0.376 4.048 4.550 -0.210 0.000 0.290 34 Y C 1.963 177.780 175.900 -0.138 0.000 1.145 34 Y CA 3.306 61.226 58.100 -0.301 0.000 1.203 34 Y CB -0.141 37.927 38.460 -0.653 0.000 0.984 34 Y HN 0.427 8.538 8.280 -0.106 0.105 0.533 35 R N -1.738 118.778 120.500 0.027 0.000 2.056 35 R HA -0.286 4.040 4.340 -0.023 0.000 0.227 35 R C 2.588 178.910 176.300 0.036 0.000 1.149 35 R CA 3.380 59.489 56.100 0.014 0.000 0.937 35 R CB -0.287 30.033 30.300 0.034 0.000 0.835 35 R HN -0.881 7.184 8.270 0.047 0.234 0.430 36 Q N 0.355 120.218 119.800 0.104 0.000 2.181 36 Q HA -0.275 4.113 4.340 0.080 0.000 0.205 36 Q C 2.425 178.500 176.000 0.126 0.000 0.980 36 Q CA 2.920 58.800 55.803 0.129 0.000 0.862 36 Q CB -0.230 28.633 28.738 0.209 0.000 0.905 36 Q HN 0.453 8.687 8.270 0.136 0.118 0.429 37 L N -1.599 119.710 121.223 0.144 0.000 2.043 37 L HA -0.388 4.066 4.340 0.191 0.000 0.212 37 L C 2.371 179.260 176.870 0.031 0.000 1.075 37 L CA 3.057 57.964 54.840 0.111 0.000 0.752 37 L CB -0.339 41.755 42.059 0.057 0.000 0.891 37 L HN 0.391 8.590 8.230 0.149 0.121 0.432 38 I N -1.683 118.872 120.570 -0.025 0.000 2.163 38 I HA -0.540 3.599 4.170 -0.051 0.000 0.243 38 I C 1.732 177.854 176.117 0.009 0.000 1.085 38 I CA 3.952 65.231 61.300 -0.035 0.000 1.347 38 I CB -0.190 37.775 38.000 -0.059 0.000 1.044 38 I HN -0.528 7.554 8.210 -0.045 0.101 0.408 39 M N -1.956 117.658 119.600 0.022 0.000 2.296 39 M HA -0.368 4.125 4.480 0.022 0.000 0.265 39 M C 2.174 178.498 176.300 0.041 0.000 1.064 39 M CA 3.485 58.802 55.300 0.028 0.000 1.109 39 M CB -0.498 32.118 32.600 0.027 0.000 1.396 39 M HN -0.913 7.305 8.290 0.026 0.088 0.430 40 L N -1.608 119.650 121.223 0.058 0.000 2.079 40 L HA -0.330 4.048 4.340 0.063 0.000 0.210 40 L C 2.173 179.098 176.870 0.093 0.000 1.081 40 L CA 3.088 57.975 54.840 0.079 0.000 0.752 40 L CB -0.345 41.780 42.059 0.110 0.000 0.896 40 L HN 0.127 8.251 8.230 0.064 0.145 0.433 41 G N -2.916 105.932 108.800 0.081 0.000 2.414 41 G HA2 -0.355 3.679 3.960 0.124 0.000 0.215 41 G HA3 -0.355 3.649 3.960 0.073 0.000 0.215 41 G C 1.301 176.247 174.900 0.076 0.000 1.188 41 G CA 1.427 46.581 45.100 0.090 0.000 0.783 41 G HN -0.586 7.640 8.290 0.062 0.101 0.537 42 K N 0.555 120.986 120.400 0.052 0.000 2.077 42 K HA -0.390 3.954 4.320 0.040 0.000 0.213 42 K C 2.339 178.963 176.600 0.040 0.000 1.051 42 K CA 2.945 59.256 56.287 0.040 0.000 0.929 42 K CB -0.398 32.118 32.500 0.027 0.000 0.715 42 K HN -0.826 7.450 8.250 0.043 0.000 0.451 43 Q N -3.282 116.542 119.800 0.040 0.000 2.096 43 Q HA -0.261 4.089 4.340 0.016 0.000 0.204 43 Q C 0.820 176.841 176.000 0.035 0.000 0.982 43 Q CA 1.402 57.222 55.803 0.027 0.000 0.850 43 Q CB 0.316 29.065 28.738 0.019 0.000 0.901 43 Q HN -0.635 7.665 8.270 0.044 -0.004 0.422 44 L N -0.526 120.741 121.223 0.075 0.000 2.514 44 L HA -0.047 4.334 4.340 0.069 0.000 0.280 44 L C -1.111 175.813 176.870 0.090 0.000 1.223 44 L CA -1.131 53.775 54.840 0.109 0.000 0.864 44 L CB -0.662 41.524 42.059 0.212 0.000 1.118 44 L HN -0.566 7.626 8.230 0.095 0.095 0.494 45 P HA 0.062 4.516 4.420 0.056 0.000 0.276 45 P C -1.834 175.516 177.300 0.083 0.000 1.252 45 P CA -1.110 62.036 63.100 0.077 0.000 0.802 45 P CB 0.935 32.681 31.700 0.077 0.000 1.035 46 A N 0.057 122.908 122.820 0.051 0.000 2.396 46 A HA -0.117 4.228 4.320 0.042 0.000 0.279 46 A C 0.007 177.599 177.584 0.012 0.000 1.165 46 A CA -0.629 51.426 52.037 0.030 0.000 0.824 46 A CB 0.036 19.041 19.000 0.008 0.000 1.100 46 A HN 0.096 8.271 8.150 0.041 0.000 0.516 47 L N 6.969 128.198 121.223 0.010 0.000 2.530 47 L HA 0.155 4.507 4.340 0.021 0.000 0.273 47 L C -2.000 174.791 176.870 -0.133 0.000 1.141 47 L CA -1.922 52.903 54.840 -0.025 0.000 0.905 47 L CB 0.474 42.536 42.059 0.005 0.000 1.202 47 L HN -0.089 8.310 8.230 0.032 -0.149 0.473 48 P HA 0.165 4.494 4.420 -0.152 0.000 0.276 48 P C -0.034 177.139 177.300 -0.211 0.000 1.261 48 P CA -1.070 61.935 63.100 -0.158 0.000 0.800 48 P CB 1.274 32.885 31.700 -0.149 0.000 1.066 49 D N 0.160 120.443 120.400 -0.196 0.000 2.117 49 D HA -0.380 4.089 4.640 -0.284 0.000 0.197 49 D C 1.828 178.038 176.300 -0.150 0.000 0.987 49 D CA 4.094 57.976 54.000 -0.198 0.000 0.829 49 D CB 0.103 40.820 40.800 -0.138 0.000 0.961 49 D HN 0.302 8.574 8.370 -0.162 0.000 0.460 50 E N -0.699 119.418 120.200 -0.139 0.000 2.097 50 E HA -0.243 4.049 4.350 -0.096 0.000 0.196 50 E C 2.394 178.930 176.600 -0.106 0.000 1.000 50 E CA 2.985 59.309 56.400 -0.127 0.000 0.804 50 E CB -0.401 29.194 29.700 -0.174 0.000 0.740 50 E HN 0.194 8.467 8.360 -0.145 0.000 0.454 51 L N -2.870 118.283 121.223 -0.116 0.000 2.109 51 L HA -0.254 4.082 4.340 -0.006 0.000 0.207 51 L C 2.099 179.000 176.870 0.052 0.000 1.086 51 L CA 2.639 57.469 54.840 -0.015 0.000 0.760 51 L CB -0.765 41.289 42.059 -0.008 0.000 0.910 51 L HN -0.195 7.863 8.230 -0.152 0.081 0.437 52 K N -1.721 118.621 120.400 -0.097 0.000 2.113 52 K HA -0.392 3.839 4.320 -0.147 0.000 0.208 52 K C 1.777 178.400 176.600 0.038 0.000 1.047 52 K CA 3.153 59.339 56.287 -0.168 0.000 0.928 52 K CB -0.232 31.963 32.500 -0.508 0.000 0.716 52 K HN -0.067 7.981 8.250 -0.171 0.100 0.446 53 A N -3.437 119.392 122.820 0.014 0.000 1.968 53 A HA -0.128 4.230 4.320 0.064 0.000 0.217 53 A C 1.248 178.870 177.584 0.063 0.000 1.169 53 A CA 2.045 54.106 52.037 0.041 0.000 0.638 53 A CB -0.018 18.986 19.000 0.007 0.000 0.812 53 A HN -0.364 7.664 8.150 -0.031 0.103 0.446 54 Q N -2.820 117.038 119.800 0.096 0.000 2.378 54 Q HA -0.049 4.350 4.340 0.098 0.000 0.205 54 Q C 0.135 176.243 176.000 0.180 0.000 0.954 54 Q CA 1.145 57.046 55.803 0.163 0.000 0.901 54 Q CB 0.382 29.249 28.738 0.215 0.000 0.981 54 Q HN -0.654 7.519 8.270 0.086 0.148 0.483 55 A N -1.868 121.042 122.820 0.149 0.000 2.263 55 A HA 0.092 4.309 4.320 -0.195 -0.013 0.318 55 A C -1.936 175.676 177.584 0.046 0.000 1.111 55 A CA -0.863 51.178 52.037 0.006 0.000 0.901 55 A CB 2.355 21.393 19.000 0.064 0.000 1.280 55 A HN -0.196 7.897 8.150 0.171 0.160 0.503 56 K N -1.153 119.240 120.400 -0.012 0.000 2.156 56 K HA 0.322 4.652 4.320 0.016 0.000 0.250 56 K C -0.327 176.272 176.600 -0.002 0.000 0.955 56 K CA -1.203 55.079 56.287 -0.009 0.000 0.855 56 K CB 2.746 35.198 32.500 -0.081 0.000 1.101 56 K HN 0.647 8.713 8.250 -0.080 0.136 0.434 57 E N 1.679 121.840 120.200 -0.064 0.000 2.313 57 E HA 0.093 4.101 4.350 -0.570 0.000 0.276 57 E C -0.711 175.725 176.600 -0.274 0.000 1.031 57 E CA 0.024 56.255 56.400 -0.281 0.000 0.857 57 E CB 1.016 30.603 29.700 -0.188 0.000 1.040 57 E HN 0.240 8.582 8.360 -0.030 0.000 0.408 58 I N 4.718 125.047 120.570 -0.403 0.000 2.476 58 I HA 0.166 4.224 4.170 -0.186 0.000 0.281 58 I C -1.952 173.990 176.117 -0.292 0.000 1.040 58 I CA -0.655 60.488 61.300 -0.262 0.000 1.094 58 I CB 1.693 39.586 38.000 -0.178 0.000 1.219 58 I HN 0.793 8.529 8.210 -0.664 0.075 0.450 59 A N 6.036 128.729 122.820 -0.212 0.000 2.911 59 A HA 0.328 4.523 4.320 -0.208 0.000 0.304 59 A C -0.347 177.168 177.584 -0.115 0.000 1.144 59 A CA -0.233 51.696 52.037 -0.179 0.000 0.988 59 A CB 0.370 19.271 19.000 -0.164 0.000 1.141 59 A HN 0.519 8.567 8.150 -0.169 0.000 0.552 60 G N -1.855 106.882 108.800 -0.105 0.000 4.144 60 G HA2 0.246 4.167 3.960 -0.064 0.000 0.297 60 G HA3 0.246 4.165 3.960 -0.068 0.000 0.297 60 G C -1.325 173.536 174.900 -0.066 0.000 1.090 60 G CA -0.529 44.526 45.100 -0.074 0.000 0.870 60 G HN 0.078 8.237 8.290 -0.120 0.059 0.532 61 C N -1.917 117.341 119.300 -0.070 0.000 3.336 61 C HA 0.168 4.600 4.460 -0.046 0.000 0.352 61 C C 0.156 175.120 174.990 -0.043 0.000 1.567 61 C CA -1.318 57.667 59.018 -0.054 0.000 1.328 61 C CB 4.429 32.134 27.740 -0.059 0.000 1.922 61 C HN -0.593 7.532 8.230 -0.083 0.055 0.439 62 E N 0.359 120.542 120.200 -0.028 0.000 2.164 62 E HA -0.340 4.004 4.350 -0.011 0.000 0.206 62 E C -0.464 176.122 176.600 -0.024 0.000 1.032 62 E CA 2.466 58.856 56.400 -0.017 0.000 0.832 62 E CB 0.148 29.842 29.700 -0.010 0.000 0.742 62 E HN 0.356 8.702 8.360 -0.024 0.000 0.460 63 N N -6.514 112.165 118.700 -0.036 0.000 3.277 63 N HA 0.028 4.742 4.740 -0.044 0.000 0.278 63 N C -1.299 174.158 175.510 -0.089 0.000 1.544 63 N CA -0.901 52.124 53.050 -0.043 0.000 0.869 63 N CB 1.498 39.979 38.487 -0.009 0.000 1.584 63 N HN -0.404 7.950 8.380 -0.040 0.002 0.564 64 R N -0.989 119.440 120.500 -0.118 0.000 2.598 64 R HA -0.272 3.841 4.340 -0.380 0.000 0.266 64 R C -0.984 175.149 176.300 -0.279 0.000 0.977 64 R CA 1.575 57.490 56.100 -0.307 0.000 1.097 64 R CB 0.259 30.360 30.300 -0.333 0.000 0.911 64 R HN 0.210 8.439 8.270 -0.067 0.000 0.419 65 V N 1.203 120.823 119.914 -0.489 0.000 2.655 65 V HA 0.239 4.455 4.120 -0.040 -0.120 0.301 65 V C -2.174 173.713 176.094 -0.346 0.000 1.082 65 V CA -0.873 61.282 62.300 -0.243 0.000 0.899 65 V CB 3.414 35.152 31.823 -0.142 0.000 1.014 65 V HN 0.188 7.925 8.190 -0.756 0.000 0.429 66 W N 6.245 127.551 121.300 0.010 0.000 2.587 66 W HA 0.761 5.617 4.660 -0.013 -0.203 0.324 66 W C -1.499 175.012 176.519 -0.015 0.000 1.040 66 W CA -1.557 55.789 57.345 0.001 0.000 1.222 66 W CB 3.860 33.333 29.460 0.022 0.000 1.381 66 W HN 1.165 9.431 8.180 0.329 0.112 0.483 67 L N 1.763 123.058 121.223 0.121 0.000 2.505 67 L HA 0.292 4.731 4.340 -0.012 -0.106 0.259 67 L C -2.590 174.146 176.870 -0.222 0.000 0.952 67 L CA -0.271 54.561 54.840 -0.012 0.000 0.840 67 L CB 4.294 46.384 42.059 0.052 0.000 1.358 67 L HN 0.443 8.733 8.230 0.101 0.000 0.409 68 G N 1.609 110.048 108.800 -0.601 0.000 2.720 68 G HA2 0.523 4.013 3.960 -0.784 0.000 0.295 68 G HA3 0.523 3.763 3.960 -1.201 0.000 0.295 68 G C -3.189 170.968 174.900 -1.239 0.000 1.437 68 G CA 0.042 44.521 45.100 -1.035 0.000 0.886 68 G HN -0.034 7.787 8.290 -0.633 0.089 0.509 69 Y N -5.181 114.737 120.300 -0.638 0.000 2.725 69 Y HA 1.115 5.852 4.550 -0.035 -0.208 0.333 69 Y C -2.002 173.860 175.900 -0.063 0.000 1.242 69 Y CA -3.164 54.727 58.100 -0.349 0.000 1.059 69 Y CB 2.779 40.674 38.460 -0.942 0.000 1.306 69 Y HN 0.000 7.586 8.280 -1.157 0.000 0.454 70 T N -2.758 111.959 114.554 0.272 0.000 3.041 70 T HA 0.254 4.700 4.350 0.159 0.000 0.321 70 T C -1.669 173.148 174.700 0.194 0.000 1.184 70 T CA -1.152 61.069 62.100 0.202 0.000 1.050 70 T CB 2.225 71.199 68.868 0.177 0.000 1.159 70 T HN 0.166 8.592 8.240 0.310 0.000 0.469 71 V N 2.686 122.691 119.914 0.152 0.000 2.488 71 V HA -0.043 4.158 4.120 0.136 0.000 0.277 71 V C 0.012 176.162 176.094 0.093 0.000 1.046 71 V CA 0.007 62.380 62.300 0.121 0.000 0.986 71 V CB 0.498 32.381 31.823 0.101 0.000 0.989 71 V HN 0.215 8.487 8.190 0.137 0.000 0.475 72 A N 6.609 129.480 122.820 0.085 0.000 2.260 72 A HA 0.079 4.428 4.320 0.048 0.000 0.278 72 A C 0.712 178.323 177.584 0.044 0.000 1.269 72 A CA -0.376 51.694 52.037 0.054 0.000 0.824 72 A CB 0.900 19.922 19.000 0.037 0.000 1.238 72 A HN 0.057 8.079 8.150 0.099 0.188 0.507 73 E N -1.017 119.202 120.200 0.030 0.000 2.051 73 E HA -0.290 4.077 4.350 0.028 0.000 0.192 73 E C 1.137 177.755 176.600 0.030 0.000 0.991 73 E CA 2.327 58.743 56.400 0.027 0.000 0.799 73 E CB -0.340 29.371 29.700 0.018 0.000 0.748 73 E HN 0.380 8.753 8.360 0.022 0.000 0.449 74 N N -3.472 115.247 118.700 0.031 0.000 2.354 74 N HA -0.097 4.661 4.740 0.029 0.000 0.179 74 N C 0.421 175.957 175.510 0.043 0.000 1.021 74 N CA 2.123 55.193 53.050 0.034 0.000 0.887 74 N CB 0.542 39.048 38.487 0.033 0.000 0.974 74 N HN -0.101 8.297 8.380 0.029 0.000 0.437 75 G N -3.464 105.368 108.800 0.054 0.000 2.421 75 G HA2 -0.290 3.711 3.960 0.068 0.000 0.188 75 G HA3 -0.290 3.707 3.960 0.062 0.000 0.188 75 G C -1.188 173.768 174.900 0.093 0.000 1.001 75 G CA -0.406 44.735 45.100 0.068 0.000 0.693 75 G HN -0.222 7.995 8.290 0.053 0.105 0.479 76 K N 3.298 123.753 120.400 0.091 0.000 2.258 76 K HA -0.372 4.032 4.320 0.141 0.000 0.266 76 K C -0.219 176.488 176.600 0.178 0.000 1.204 76 K CA 1.015 57.378 56.287 0.127 0.000 1.206 76 K CB -1.045 31.513 32.500 0.097 0.000 0.854 76 K HN -0.008 8.661 8.250 0.070 -0.377 0.453 77 M N 4.861 124.602 119.600 0.235 0.000 2.241 77 M HA -0.041 4.825 4.480 0.237 -0.244 0.335 77 M C -0.535 176.066 176.300 0.501 0.000 1.122 77 M CA 0.702 56.176 55.300 0.291 0.000 1.164 77 M CB 2.198 34.934 32.600 0.226 0.000 1.459 77 M HN -0.646 7.776 8.290 0.220 0.000 0.461 78 H N 1.331 120.588 119.070 0.312 0.000 2.800 78 H HA 0.359 5.208 4.556 0.489 0.000 0.322 78 H C -1.428 174.212 175.328 0.519 0.000 0.979 78 H CA -1.707 54.606 56.048 0.442 0.000 1.277 78 H CB 3.238 33.224 29.762 0.373 0.000 1.484 78 H HN -0.185 8.351 8.280 0.425 0.000 0.512 79 F N 4.079 124.190 119.950 0.268 0.000 2.375 79 F HA 0.282 5.106 4.527 0.231 -0.159 0.333 79 F C 0.039 176.009 175.800 0.284 0.000 1.104 79 F CA -1.020 57.092 58.000 0.186 0.000 1.149 79 F CB 1.429 40.414 39.000 -0.025 0.000 1.190 79 F HN 0.396 9.155 8.300 0.765 0.000 0.533 80 F N -3.294 116.832 119.950 0.294 0.000 2.683 80 F HA 0.417 5.071 4.527 0.212 0.000 0.333 80 F C -2.529 173.408 175.800 0.228 0.000 1.160 80 F CA -1.085 57.086 58.000 0.285 0.000 1.099 80 F CB 1.416 40.658 39.000 0.404 0.000 1.344 80 F HN 0.734 8.896 8.300 -0.230 0.000 0.534 81 G N 2.032 111.007 108.800 0.291 0.000 2.578 81 G HA2 0.199 4.328 3.960 0.282 0.000 0.302 81 G HA3 0.199 4.367 3.960 0.151 -0.118 0.302 81 G C -2.479 172.576 174.900 0.259 0.000 1.243 81 G CA 0.146 45.388 45.100 0.236 0.000 0.843 81 G HN -0.112 8.369 8.290 0.318 0.000 0.486 82 D N -2.267 118.289 120.400 0.260 0.000 2.792 82 D HA 0.388 5.153 4.640 0.207 0.000 0.335 82 D C -2.522 173.942 176.300 0.274 0.000 1.353 82 D CA -0.224 53.922 54.000 0.244 0.000 0.839 82 D CB 4.407 45.340 40.800 0.222 0.000 1.396 82 D HN 0.456 8.890 8.370 0.300 0.116 0.479 83 S N -2.297 113.545 115.700 0.238 0.000 2.588 83 S HA 0.221 4.941 4.470 0.292 -0.074 0.269 83 S C -0.590 174.122 174.600 0.187 0.000 1.157 83 S CA -1.554 56.774 58.200 0.213 0.000 0.824 83 S CB 2.208 65.473 63.200 0.108 0.000 1.126 83 S HN 0.030 8.460 8.310 0.200 0.000 0.464 84 E N 2.978 123.277 120.200 0.165 0.000 2.051 84 E HA -0.110 4.328 4.350 0.147 0.000 0.189 84 E C 0.919 177.561 176.600 0.070 0.000 0.979 84 E CA 1.427 57.904 56.400 0.129 0.000 0.803 84 E CB 0.801 30.575 29.700 0.123 0.000 0.761 84 E HN -0.176 8.267 8.360 0.138 0.000 0.451 85 G N -0.797 108.029 108.800 0.043 0.000 2.367 85 G HA2 -0.068 3.895 3.960 0.005 0.000 0.280 85 G HA3 -0.068 3.889 3.960 -0.005 0.000 0.280 85 G C -0.119 174.784 174.900 0.005 0.000 1.175 85 G CA -0.341 44.765 45.100 0.010 0.000 1.001 85 G HN -0.477 7.837 8.290 0.041 0.000 0.437 86 R N 5.988 126.486 120.500 -0.003 0.000 2.134 86 R HA -0.547 3.808 4.340 0.025 0.000 0.248 86 R C 2.028 178.310 176.300 -0.029 0.000 1.143 86 R CA 4.203 60.300 56.100 -0.004 0.000 0.957 86 R CB -0.341 29.949 30.300 -0.017 0.000 0.867 86 R HN 0.246 8.514 8.270 -0.003 0.000 0.441 87 I N -0.640 119.872 120.570 -0.097 0.000 2.091 87 I HA -0.363 3.694 4.170 -0.189 0.000 0.239 87 I C 1.436 177.513 176.117 -0.065 0.000 1.061 87 I CA 2.882 64.079 61.300 -0.172 0.000 1.317 87 I CB -0.496 37.293 38.000 -0.353 0.000 1.031 87 I HN -0.045 8.107 8.210 -0.110 -0.008 0.401 88 V N -0.606 119.286 119.914 -0.036 0.000 2.287 88 V HA -0.589 3.541 4.120 0.017 0.000 0.248 88 V C 2.154 178.278 176.094 0.050 0.000 1.053 88 V CA 4.267 66.574 62.300 0.011 0.000 1.027 88 V CB -0.982 30.844 31.823 0.004 0.000 0.646 88 V HN -0.821 7.283 8.190 -0.049 0.057 0.447 89 R N -0.874 119.659 120.500 0.055 0.000 2.112 89 R HA -0.458 3.943 4.340 0.101 0.000 0.242 89 R C 2.925 179.286 176.300 0.101 0.000 1.137 89 R CA 3.344 59.496 56.100 0.088 0.000 0.944 89 R CB -0.601 29.754 30.300 0.091 0.000 0.857 89 R HN 0.646 8.760 8.270 0.039 0.179 0.435 90 G N -2.023 106.830 108.800 0.088 0.000 2.421 90 G HA2 -0.272 3.768 3.960 0.134 0.000 0.216 90 G HA3 -0.272 3.929 3.960 0.100 -0.181 0.216 90 G C 1.359 176.341 174.900 0.136 0.000 1.171 90 G CA 1.768 46.936 45.100 0.113 0.000 0.775 90 G HN 0.160 8.484 8.290 0.057 0.000 0.543 91 L N 1.724 123.047 121.223 0.167 0.000 2.021 91 L HA -0.513 4.088 4.340 0.435 0.000 0.215 91 L C 2.087 179.129 176.870 0.286 0.000 1.074 91 L CA 3.051 58.092 54.840 0.335 0.000 0.760 91 L CB -0.272 41.965 42.059 0.297 0.000 0.889 91 L HN -0.151 8.085 8.230 0.122 0.068 0.433 92 L N -3.234 118.066 121.223 0.128 0.000 1.997 92 L HA -0.539 3.825 4.340 0.039 0.000 0.216 92 L C 1.676 178.400 176.870 -0.243 0.000 1.074 92 L CA 3.203 58.030 54.840 -0.020 0.000 0.763 92 L CB -1.469 40.563 42.059 -0.045 0.000 0.890 92 L HN -0.036 8.265 8.230 0.109 -0.005 0.434 93 A N -0.620 122.093 122.820 -0.179 0.000 1.863 93 A HA -0.483 3.424 4.320 -0.689 0.000 0.218 93 A C 2.073 179.518 177.584 -0.232 0.000 1.233 93 A CA 3.182 55.114 52.037 -0.174 0.000 0.655 93 A CB -1.435 17.699 19.000 0.224 0.000 0.839 93 A HN -0.448 7.624 8.150 -0.002 0.076 0.454 94 V N -1.239 118.561 119.914 -0.189 0.000 2.277 94 V HA -0.512 3.464 4.120 -0.239 0.000 0.253 94 V C 2.289 178.091 176.094 -0.487 0.000 1.067 94 V CA 4.599 66.664 62.300 -0.391 0.000 1.047 94 V CB -0.554 30.856 31.823 -0.687 0.000 0.649 94 V HN -0.689 7.447 8.190 -0.091 0.000 0.447 95 L N 0.445 121.432 121.223 -0.394 0.000 1.955 95 L HA -0.379 3.873 4.340 -0.146 0.000 0.213 95 L C 2.211 178.866 176.870 -0.358 0.000 1.072 95 L CA 3.515 58.241 54.840 -0.189 0.000 0.755 95 L CB 0.026 42.154 42.059 0.116 0.000 0.888 95 L HN -0.247 7.774 8.230 -0.228 0.072 0.432 96 L N -3.495 117.425 121.223 -0.505 0.000 2.137 96 L HA -0.524 3.475 4.340 -0.567 0.000 0.213 96 L C 2.133 178.795 176.870 -0.347 0.000 1.085 96 L CA 3.451 57.918 54.840 -0.621 0.000 0.760 96 L CB -0.558 40.672 42.059 -1.381 0.000 0.893 96 L HN 0.725 8.503 8.230 -0.547 0.124 0.434 97 T N -0.328 114.074 114.554 -0.254 0.000 2.812 97 T HA -0.280 4.067 4.350 -0.006 0.000 0.264 97 T C 2.272 176.890 174.700 -0.135 0.000 1.042 97 T CA 4.521 66.561 62.100 -0.100 0.000 1.140 97 T CB -0.089 68.744 68.868 -0.058 0.000 0.870 97 T HN 0.163 7.983 8.240 -0.312 0.233 0.445 98 A N 1.741 124.440 122.820 -0.202 0.000 1.972 98 A HA -0.080 4.165 4.320 -0.126 0.000 0.219 98 A C 1.361 178.835 177.584 -0.183 0.000 1.169 98 A CA 2.705 54.639 52.037 -0.171 0.000 0.635 98 A CB -0.228 18.668 19.000 -0.173 0.000 0.810 98 A HN 0.259 8.056 8.150 -0.258 0.198 0.446 99 V N -7.647 112.093 119.914 -0.290 0.000 3.252 99 V HA 0.154 4.124 4.120 -0.249 0.000 0.350 99 V C -0.756 175.235 176.094 -0.172 0.000 1.329 99 V CA -2.626 59.462 62.300 -0.353 0.000 1.258 99 V CB -1.394 29.890 31.823 -0.898 0.000 1.208 99 V HN -0.352 7.517 8.190 -0.344 0.115 0.462 100 E N 3.859 124.008 120.200 -0.085 0.000 2.481 100 E HA -0.264 4.103 4.350 0.028 0.000 0.240 100 E C 0.560 177.208 176.600 0.079 0.000 1.193 100 E CA 0.746 57.156 56.400 0.016 0.000 0.955 100 E CB -1.403 28.313 29.700 0.026 0.000 1.006 100 E HN -0.425 7.702 8.360 -0.098 0.175 0.483 101 G N 5.589 114.489 108.800 0.167 0.000 2.395 101 G HA2 -0.412 3.935 3.960 0.367 0.000 0.300 101 G HA3 -0.412 3.692 3.960 0.240 0.000 0.300 101 G C -0.781 174.210 174.900 0.151 0.000 0.998 101 G CA 0.883 46.127 45.100 0.240 0.000 1.046 101 G HN 0.061 8.458 8.290 0.178 0.000 0.513 102 K N -1.262 119.209 120.400 0.120 0.000 2.087 102 K HA 0.266 4.624 4.320 0.065 0.000 0.255 102 K C -0.667 175.999 176.600 0.110 0.000 0.988 102 K CA -0.794 55.538 56.287 0.075 0.000 0.915 102 K CB 2.281 34.784 32.500 0.006 0.000 1.043 102 K HN -0.705 7.545 8.250 0.117 0.070 0.457 103 T N -3.529 111.071 114.554 0.077 0.000 2.907 103 T HA 0.313 4.723 4.350 0.100 0.000 0.284 103 T C 1.166 175.904 174.700 0.063 0.000 1.004 103 T CA -2.111 60.035 62.100 0.077 0.000 1.063 103 T CB 2.846 71.749 68.868 0.059 0.000 0.992 103 T HN -0.087 8.186 8.240 0.055 0.000 0.483 104 A N 5.554 128.412 122.820 0.064 0.000 1.894 104 A HA -0.472 3.875 4.320 0.046 0.000 0.220 104 A C 1.883 179.485 177.584 0.031 0.000 1.237 104 A CA 3.581 55.645 52.037 0.045 0.000 0.660 104 A CB -0.855 18.169 19.000 0.040 0.000 0.835 104 A HN 0.688 8.881 8.150 0.071 0.000 0.461 105 A N -2.183 120.655 122.820 0.030 0.000 1.859 105 A HA -0.308 4.023 4.320 0.019 0.000 0.217 105 A C 2.586 180.180 177.584 0.017 0.000 1.198 105 A CA 2.909 54.959 52.037 0.022 0.000 0.629 105 A CB -1.091 17.923 19.000 0.022 0.000 0.830 105 A HN 0.154 8.325 8.150 0.035 0.000 0.446 106 E N -1.034 119.178 120.200 0.020 0.000 2.086 106 E HA -0.436 3.920 4.350 0.011 0.000 0.205 106 E C 2.502 179.104 176.600 0.002 0.000 1.027 106 E CA 3.112 59.520 56.400 0.012 0.000 0.830 106 E CB -0.178 29.532 29.700 0.017 0.000 0.751 106 E HN -0.766 7.559 8.360 0.027 0.051 0.456 107 L N -1.874 119.350 121.223 0.001 0.000 1.997 107 L HA -0.376 4.059 4.340 -0.032 -0.114 0.216 107 L C 3.528 180.393 176.870 -0.008 0.000 1.074 107 L CA 3.334 58.165 54.840 -0.014 0.000 0.763 107 L CB -0.150 41.904 42.059 -0.010 0.000 0.890 107 L HN 0.262 8.500 8.230 0.013 0.000 0.434 108 Q N -2.374 117.426 119.800 0.001 0.000 2.226 108 Q HA -0.319 4.021 4.340 -0.001 0.000 0.204 108 Q C 1.815 177.815 176.000 0.001 0.000 0.975 108 Q CA 2.661 58.465 55.803 0.002 0.000 0.866 108 Q CB 0.058 28.800 28.738 0.006 0.000 0.915 108 Q HN -0.366 7.840 8.270 0.007 0.069 0.440 109 A N -3.491 119.330 122.820 0.002 0.000 2.119 109 A HA -0.036 4.285 4.320 0.002 0.000 0.216 109 A C -0.531 177.052 177.584 -0.002 0.000 1.152 109 A CA 0.908 52.946 52.037 0.001 0.000 0.708 109 A CB 0.621 19.623 19.000 0.004 0.000 0.805 109 A HN -0.109 7.793 8.150 0.003 0.251 0.460 110 Q N -1.956 117.840 119.800 -0.006 0.000 2.380 110 Q HA 0.146 4.483 4.340 -0.005 0.000 0.245 110 Q C -2.127 173.866 176.000 -0.013 0.000 0.893 110 Q CA -0.438 55.360 55.803 -0.008 0.000 0.922 110 Q CB 2.685 31.418 28.738 -0.009 0.000 1.432 110 Q HN -0.434 7.644 8.270 -0.007 0.188 0.434 111 S N 6.632 122.328 115.700 -0.007 0.000 2.572 111 S HA 0.192 4.654 4.470 -0.014 0.000 0.279 111 S C -0.028 174.574 174.600 0.003 0.000 1.341 111 S CA -0.843 57.353 58.200 -0.005 0.000 1.043 111 S CB -0.044 63.156 63.200 -0.000 0.000 0.887 111 S HN 0.334 8.641 8.310 -0.004 0.000 0.516 112 P HA 0.058 4.472 4.420 -0.011 0.000 0.245 112 P C -0.215 177.200 177.300 0.192 0.000 1.212 112 P CA 0.990 64.109 63.100 0.032 0.000 0.774 112 P CB 0.130 31.819 31.700 -0.018 0.000 0.999 113 L N -3.293 118.025 121.223 0.158 0.000 2.395 113 L HA -0.059 4.551 4.340 0.450 0.000 0.218 113 L C 1.262 178.238 176.870 0.178 0.000 1.130 113 L CA 1.337 56.306 54.840 0.215 0.000 0.826 113 L CB -1.285 40.803 42.059 0.048 0.000 0.941 113 L HN -0.216 7.989 8.230 0.073 0.069 0.451 114 A N 0.788 123.663 122.820 0.091 0.000 1.859 114 A HA -0.375 3.968 4.320 0.039 0.000 0.217 114 A C 1.605 179.216 177.584 0.045 0.000 1.198 114 A CA 3.554 55.620 52.037 0.047 0.000 0.629 114 A CB -1.021 17.989 19.000 0.016 0.000 0.830 114 A HN -0.379 7.666 8.150 0.067 0.145 0.446 115 L N -1.552 119.677 121.223 0.010 0.000 1.971 115 L HA -0.455 3.866 4.340 -0.033 0.000 0.215 115 L C 1.990 178.840 176.870 -0.034 0.000 1.072 115 L CA 3.262 58.067 54.840 -0.058 0.000 0.758 115 L CB -0.105 41.853 42.059 -0.169 0.000 0.889 115 L HN -0.429 7.803 8.230 0.002 0.000 0.433 116 F N -2.016 117.933 119.950 -0.002 0.000 2.087 116 F HA -0.580 3.961 4.527 0.023 0.000 0.299 116 F C 2.351 178.137 175.800 -0.023 0.000 1.100 116 F CA 4.176 62.177 58.000 0.001 0.000 1.226 116 F CB -0.776 38.221 39.000 -0.006 0.000 0.983 116 F HN -0.786 7.561 8.300 0.078 0.000 0.479 117 D N -1.794 118.705 120.400 0.164 0.000 2.097 117 D HA -0.260 4.396 4.640 0.028 0.000 0.197 117 D C 2.952 179.259 176.300 0.012 0.000 0.984 117 D CA 3.017 57.048 54.000 0.050 0.000 0.826 117 D CB -0.174 40.642 40.800 0.026 0.000 0.973 117 D HN 0.229 8.529 8.370 0.188 0.182 0.460 118 E N -0.068 120.144 120.200 0.020 0.000 2.049 118 E HA -0.317 4.032 4.350 -0.000 0.000 0.198 118 E C 2.146 178.751 176.600 0.008 0.000 1.007 118 E CA 2.798 59.203 56.400 0.008 0.000 0.809 118 E CB 0.202 29.909 29.700 0.011 0.000 0.749 118 E HN 0.396 8.591 8.360 0.033 0.185 0.450 119 L N -4.679 116.554 121.223 0.017 0.000 2.313 119 L HA -0.135 4.235 4.340 0.051 0.000 0.214 119 L C 0.355 177.178 176.870 -0.079 0.000 1.119 119 L CA 0.793 55.639 54.840 0.008 0.000 0.809 119 L CB 0.489 42.590 42.059 0.069 0.000 0.933 119 L HN 0.368 8.490 8.230 0.019 0.119 0.449 120 G N -3.818 104.952 108.800 -0.049 0.000 2.149 120 G HA2 -0.334 3.598 3.960 -0.115 0.000 0.235 120 G HA3 -0.334 3.528 3.960 -0.163 0.000 0.235 120 G C 0.289 175.159 174.900 -0.050 0.000 1.018 120 G CA 0.480 45.515 45.100 -0.109 0.000 0.728 120 G HN -0.196 7.841 8.290 -0.004 0.250 0.508 121 L N -1.585 119.695 121.223 0.096 0.000 2.627 121 L HA 0.001 4.574 4.340 0.388 0.000 0.232 121 L C -1.115 175.992 176.870 0.395 0.000 1.150 121 L CA 0.511 55.529 54.840 0.297 0.000 0.917 121 L CB -0.681 41.533 42.059 0.258 0.000 1.104 121 L HN 0.418 8.597 8.230 0.096 0.110 0.445 122 R N -3.575 117.043 120.500 0.197 0.000 3.071 122 R HA 0.009 4.437 4.340 0.147 0.000 0.138 122 R C -0.593 175.667 176.300 -0.067 0.000 0.826 122 R CA 0.528 56.678 56.100 0.084 0.000 1.659 122 R CB 1.429 31.730 30.300 0.002 0.000 1.678 122 R HN -0.689 7.534 8.270 0.083 0.096 0.514 123 A N -0.799 121.964 122.820 -0.094 0.000 2.054 123 A HA -0.252 3.998 4.320 -0.117 0.000 0.223 123 A C 0.877 178.282 177.584 -0.298 0.000 1.169 123 A CA 2.542 54.483 52.037 -0.161 0.000 0.655 123 A CB -0.439 18.476 19.000 -0.141 0.000 0.812 123 A HN -0.026 8.105 8.150 -0.031 0.000 0.462 124 Q N -2.961 116.531 119.800 -0.514 0.000 2.204 124 Q HA -0.047 3.872 4.340 -0.702 0.000 0.198 124 Q C 0.352 175.952 176.000 -0.668 0.000 0.946 124 Q CA 0.782 56.018 55.803 -0.945 0.000 0.859 124 Q CB 0.579 27.983 28.738 -2.224 0.000 0.946 124 Q HN -0.157 7.796 8.270 -0.473 0.033 0.474 125 L N -0.872 120.196 121.223 -0.258 0.000 2.615 125 L HA -0.251 4.290 4.340 0.335 0.000 0.284 125 L C -0.462 176.403 176.870 -0.010 0.000 1.237 125 L CA 0.435 55.332 54.840 0.094 0.000 0.905 125 L CB 0.269 42.441 42.059 0.189 0.000 1.149 125 L HN -1.004 7.027 8.230 -0.162 0.102 0.499 126 S N 3.202 118.931 115.700 0.048 0.000 2.559 126 S HA -0.244 4.208 4.470 -0.030 0.000 0.282 126 S C 1.492 176.086 174.600 -0.010 0.000 1.336 126 S CA 1.153 59.357 58.200 0.006 0.000 1.037 126 S CB 0.940 64.159 63.200 0.033 0.000 0.853 126 S HN 0.041 8.431 8.310 0.134 0.000 0.523 127 A N 6.650 129.454 122.820 -0.026 0.000 1.869 127 A HA -0.386 3.910 4.320 -0.040 0.000 0.218 127 A C 2.341 179.913 177.584 -0.021 0.000 1.203 127 A CA 3.540 55.559 52.037 -0.030 0.000 0.638 127 A CB -0.683 18.299 19.000 -0.030 0.000 0.831 127 A HN 0.632 8.764 8.150 -0.030 0.000 0.450 128 S N -1.467 114.226 115.700 -0.011 0.000 2.414 128 S HA -0.284 4.178 4.470 -0.013 0.000 0.238 128 S C 2.513 177.108 174.600 -0.007 0.000 1.055 128 S CA 3.149 61.345 58.200 -0.008 0.000 1.174 128 S CB -0.716 62.484 63.200 0.001 0.000 1.087 128 S HN -0.092 8.213 8.310 -0.009 0.000 0.428 129 R N 0.538 121.043 120.500 0.009 0.000 2.117 129 R HA -0.325 4.020 4.340 0.008 0.000 0.243 129 R C 2.531 178.821 176.300 -0.015 0.000 1.143 129 R CA 3.162 59.270 56.100 0.014 0.000 0.968 129 R CB -0.398 29.939 30.300 0.061 0.000 0.863 129 R HN 0.189 8.471 8.270 0.021 0.000 0.444 130 S N 0.234 115.920 115.700 -0.024 0.000 2.387 130 S HA -0.419 4.007 4.470 -0.073 0.000 0.230 130 S C 1.579 176.140 174.600 -0.064 0.000 1.035 130 S CA 3.877 62.044 58.200 -0.055 0.000 1.014 130 S CB -0.485 62.682 63.200 -0.054 0.000 0.836 130 S HN 0.379 8.481 8.310 -0.013 0.201 0.466 131 Q N 1.842 121.614 119.800 -0.046 0.000 2.197 131 Q HA -0.293 4.020 4.340 -0.046 0.000 0.207 131 Q C 2.332 178.299 176.000 -0.054 0.000 0.984 131 Q CA 2.873 58.649 55.803 -0.045 0.000 0.869 131 Q CB -0.234 28.484 28.738 -0.033 0.000 0.906 131 Q HN 0.009 8.130 8.270 -0.035 0.129 0.426 132 G N -0.950 107.816 108.800 -0.058 0.000 2.464 132 G HA2 -0.306 3.619 3.960 -0.058 0.000 0.214 132 G HA3 -0.306 3.638 3.960 -0.063 -0.021 0.214 132 G C 0.736 175.578 174.900 -0.096 0.000 1.218 132 G CA 1.598 46.657 45.100 -0.067 0.000 0.794 132 G HN 0.294 8.400 8.290 -0.050 0.154 0.542 133 L N 2.036 123.175 121.223 -0.141 0.000 2.064 133 L HA -0.521 3.674 4.340 -0.243 0.000 0.216 133 L C 2.220 178.999 176.870 -0.152 0.000 1.077 133 L CA 3.766 58.474 54.840 -0.220 0.000 0.766 133 L CB -0.148 41.701 42.059 -0.350 0.000 0.890 133 L HN -0.629 7.520 8.230 -0.134 0.000 0.435 134 N N -1.330 117.304 118.700 -0.110 0.000 2.018 134 N HA -0.447 4.247 4.740 -0.075 0.000 0.196 134 N C 1.944 177.421 175.510 -0.056 0.000 1.043 134 N CA 3.164 56.170 53.050 -0.074 0.000 0.856 134 N CB -0.886 37.567 38.487 -0.057 0.000 1.042 134 N HN -0.274 8.044 8.380 -0.105 -0.001 0.423 135 A N 0.581 123.369 122.820 -0.053 0.000 1.884 135 A HA -0.379 3.923 4.320 -0.029 0.000 0.219 135 A C 2.119 179.686 177.584 -0.029 0.000 1.197 135 A CA 3.054 55.068 52.037 -0.039 0.000 0.637 135 A CB -0.573 18.401 19.000 -0.044 0.000 0.827 135 A HN -0.534 7.522 8.150 -0.058 0.059 0.450 136 L N -2.553 118.644 121.223 -0.043 0.000 1.978 136 L HA -0.514 3.824 4.340 -0.003 0.000 0.218 136 L C 2.835 179.706 176.870 0.002 0.000 1.075 136 L CA 3.071 57.898 54.840 -0.022 0.000 0.767 136 L CB -0.337 41.693 42.059 -0.048 0.000 0.890 136 L HN -0.111 8.080 8.230 -0.064 0.000 0.434 137 S N -1.358 114.326 115.700 -0.026 0.000 2.359 137 S HA -0.380 4.087 4.470 -0.005 0.000 0.223 137 S C 2.270 176.873 174.600 0.004 0.000 1.039 137 S CA 3.288 61.480 58.200 -0.014 0.000 1.042 137 S CB -0.373 62.807 63.200 -0.033 0.000 0.915 137 S HN 0.143 8.417 8.310 -0.059 0.000 0.439 138 E N 0.484 120.682 120.200 -0.003 0.000 2.169 138 E HA -0.533 3.818 4.350 0.003 0.000 0.202 138 E C 1.899 178.516 176.600 0.028 0.000 1.016 138 E CA 3.198 59.602 56.400 0.006 0.000 0.817 138 E CB -0.587 29.111 29.700 -0.003 0.000 0.736 138 E HN 0.739 8.969 8.360 -0.017 0.120 0.462 139 A N -1.123 121.724 122.820 0.044 0.000 1.958 139 A HA -0.325 4.045 4.320 0.082 0.000 0.221 139 A C 2.294 179.936 177.584 0.098 0.000 1.178 139 A CA 2.931 55.023 52.037 0.092 0.000 0.642 139 A CB -0.629 18.448 19.000 0.129 0.000 0.816 139 A HN -0.172 7.867 8.150 0.034 0.132 0.453 140 I N -1.253 119.346 120.570 0.050 0.000 2.162 140 I HA -0.509 3.593 4.170 -0.114 0.000 0.238 140 I C 1.694 177.816 176.117 0.009 0.000 1.076 140 I CA 4.495 65.791 61.300 -0.006 0.000 1.353 140 I CB -0.040 37.976 38.000 0.026 0.000 1.063 140 I HN 0.399 8.503 8.210 0.051 0.136 0.408 141 I N 0.833 121.412 120.570 0.015 0.000 2.181 141 I HA -0.492 3.685 4.170 0.012 0.000 0.247 141 I C 2.748 178.880 176.117 0.025 0.000 1.081 141 I CA 1.836 63.145 61.300 0.015 0.000 1.340 141 I CB -2.140 35.865 38.000 0.009 0.000 1.036 141 I HN -0.619 7.599 8.210 0.014 0.000 0.417 142 A N -1.507 121.335 122.820 0.036 0.000 1.902 142 A HA -0.286 4.054 4.320 0.033 0.000 0.217 142 A C 1.975 179.596 177.584 0.062 0.000 1.181 142 A CA 3.200 55.264 52.037 0.045 0.000 0.623 142 A CB -1.039 17.991 19.000 0.050 0.000 0.818 142 A HN 0.472 8.645 8.150 0.038 0.001 0.443 143 A N -0.757 122.115 122.820 0.086 0.000 1.855 143 A HA -0.305 4.098 4.320 0.139 0.000 0.215 143 A C 1.972 179.595 177.584 0.064 0.000 1.191 143 A CA 2.926 55.032 52.037 0.116 0.000 0.613 143 A CB -0.827 18.269 19.000 0.159 0.000 0.829 143 A HN -0.473 7.629 8.150 0.082 0.097 0.442 144 T N -1.639 112.934 114.554 0.032 0.000 2.778 144 T HA -0.492 3.876 4.350 0.031 0.000 0.269 144 T C 2.156 176.875 174.700 0.031 0.000 1.050 144 T CA 4.324 66.441 62.100 0.028 0.000 1.137 144 T CB -0.786 68.093 68.868 0.018 0.000 0.860 144 T HN 0.647 8.771 8.240 0.016 0.126 0.468 145 K N 0.610 121.029 120.400 0.031 0.000 2.147 145 K HA -0.353 3.981 4.320 0.023 0.000 0.205 145 K C 2.432 179.050 176.600 0.030 0.000 1.049 145 K CA 3.367 59.670 56.287 0.027 0.000 0.936 145 K CB -0.377 32.137 32.500 0.024 0.000 0.722 145 K HN -0.223 7.936 8.250 0.033 0.111 0.446 146 Q N -1.086 118.738 119.800 0.040 0.000 2.062 146 Q HA -0.231 4.128 4.340 0.032 0.000 0.196 146 Q C 1.925 177.949 176.000 0.040 0.000 0.967 146 Q CA 2.870 58.697 55.803 0.040 0.000 0.832 146 Q CB 0.241 29.009 28.738 0.051 0.000 0.899 146 Q HN -0.048 8.108 8.270 0.048 0.142 0.442 147 V N -0.264 119.678 119.914 0.047 0.000 2.343 147 V HA -0.360 3.787 4.120 0.045 0.000 0.247 147 V C 1.878 177.992 176.094 0.035 0.000 1.051 147 V CA 2.896 65.223 62.300 0.045 0.000 1.036 147 V CB -0.048 31.806 31.823 0.052 0.000 0.654 147 V HN -0.167 8.055 8.190 0.054 0.000 0.451 148 L N -0.756 120.486 121.223 0.031 0.000 1.989 148 L HA -0.260 4.095 4.340 0.025 0.000 0.211 148 L C 1.035 177.918 176.870 0.022 0.000 1.071 148 L CA 2.197 57.052 54.840 0.025 0.000 0.749 148 L CB -0.317 41.755 42.059 0.022 0.000 0.890 148 L HN 0.389 8.513 8.230 0.032 0.125 0.431 149 E N 0.000 120.213 120.200 0.022 0.000 2.725 149 E HA 0.000 4.360 4.350 0.017 0.000 0.291 149 E CA 0.000 56.411 56.400 0.019 0.000 0.976 149 E CB 0.000 29.711 29.700 0.019 0.000 0.812 149 E HN 0.000 8.374 8.360 0.024 0.000 0.440