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 1l66_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAASELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 175.721 176.300 -0.965 0.000 1.140 1 M CA 0.000 54.748 55.300 -0.919 0.000 0.988 1 M CB 0.000 31.648 32.600 -1.586 0.000 1.302 2 N N 2.046 120.279 118.700 -0.779 0.000 3.039 2 N HA 0.486 5.225 4.740 -0.001 0.000 0.257 2 N C -0.083 175.254 175.510 -0.288 0.000 1.497 2 N CA -0.736 52.081 53.050 -0.388 0.000 0.861 2 N CB 0.288 38.724 38.487 -0.085 0.000 1.479 2 N HN 0.589 8.969 8.380 -0.000 0.000 0.547 3 I N -0.342 120.176 120.570 -0.085 0.000 2.248 3 I HA -0.050 4.119 4.170 -0.001 0.000 0.248 3 I C 1.105 177.046 176.117 -0.292 0.000 1.107 3 I CA 1.461 62.651 61.300 -0.183 0.000 1.373 3 I CB -0.485 37.370 38.000 -0.242 0.000 1.055 3 I HN 0.604 8.814 8.210 -0.000 0.000 0.418 4 F N 0.890 120.764 119.950 -0.126 0.000 2.084 4 F HA -0.160 4.367 4.527 -0.001 0.000 0.296 4 F C 2.500 178.347 175.800 0.079 0.000 1.111 4 F CA 1.860 59.837 58.000 -0.040 0.000 1.224 4 F CB -0.679 38.272 39.000 -0.081 0.000 0.991 4 F HN 0.089 8.389 8.300 -0.000 0.000 0.471 5 E N -0.138 120.124 120.200 0.103 0.000 2.110 5 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 5 E C 2.186 178.725 176.600 -0.102 0.000 0.988 5 E CA 1.294 57.683 56.400 -0.019 0.000 0.804 5 E CB -0.289 29.327 29.700 -0.141 0.000 0.745 5 E HN 0.428 8.788 8.360 -0.000 0.000 0.458 6 M N 0.730 120.186 119.600 -0.239 0.000 2.067 6 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 6 M C 2.133 178.341 176.300 -0.154 0.000 1.069 6 M CA 1.548 56.623 55.300 -0.375 0.000 1.117 6 M CB -0.012 32.316 32.600 -0.453 0.000 1.334 6 M HN 0.122 8.412 8.290 -0.000 0.000 0.407 7 L N -0.253 120.908 121.223 -0.102 0.000 2.141 7 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 7 L C 2.592 179.405 176.870 -0.096 0.000 1.094 7 L CA 1.064 55.841 54.840 -0.105 0.000 0.763 7 L CB -0.578 41.350 42.059 -0.217 0.000 0.908 7 L HN 0.349 8.579 8.230 -0.000 0.000 0.437 8 R N 0.754 121.230 120.500 -0.041 0.000 2.115 8 R HA -0.121 4.218 4.340 -0.001 0.000 0.230 8 R C 2.017 178.283 176.300 -0.057 0.000 1.111 8 R CA 1.459 57.479 56.100 -0.133 0.000 0.976 8 R CB -0.372 29.898 30.300 -0.051 0.000 0.870 8 R HN 0.273 8.543 8.270 -0.000 0.000 0.445 9 I N 0.390 120.967 120.570 0.011 0.000 2.233 9 I HA -0.217 3.952 4.170 -0.001 0.000 0.243 9 I C 1.416 177.583 176.117 0.084 0.000 1.093 9 I CA 1.417 62.759 61.300 0.070 0.000 1.380 9 I CB -0.256 37.847 38.000 0.172 0.000 1.067 9 I HN 0.194 8.404 8.210 -0.000 0.000 0.413 10 D N 0.448 120.919 120.400 0.118 0.000 2.144 10 D HA -0.134 4.505 4.640 -0.001 0.000 0.200 10 D C 2.060 178.407 176.300 0.079 0.000 0.978 10 D CA 1.107 55.181 54.000 0.123 0.000 0.833 10 D CB -0.048 40.856 40.800 0.174 0.000 0.961 10 D HN 0.316 8.686 8.370 -0.000 0.000 0.470 11 E N -0.031 120.192 120.200 0.038 0.000 2.364 11 E HA 0.218 4.567 4.350 -0.001 0.000 0.196 11 E C 1.371 177.980 176.600 0.016 0.000 0.990 11 E CA 0.461 56.899 56.400 0.064 0.000 0.886 11 E CB 0.693 30.438 29.700 0.076 0.000 0.866 11 E HN 0.193 8.553 8.360 -0.000 0.000 0.493 12 G N 1.645 110.419 108.800 -0.043 0.000 2.698 12 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.233 12 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.233 12 G C -0.881 173.958 174.900 -0.103 0.000 1.352 12 G CA -0.083 44.971 45.100 -0.077 0.000 0.879 12 G HN 0.199 8.489 8.290 -0.000 0.000 0.567 13 L N -0.179 120.978 121.223 -0.110 0.000 2.476 13 L HA 0.849 5.188 4.340 -0.001 0.000 0.269 13 L C -0.148 176.659 176.870 -0.105 0.000 0.965 13 L CA -0.627 54.158 54.840 -0.090 0.000 0.845 13 L CB 1.732 43.745 42.059 -0.076 0.000 1.259 13 L HN 0.797 9.027 8.230 -0.000 0.000 0.403 14 R N 5.284 125.733 120.500 -0.085 0.000 2.561 14 R HA 0.504 4.844 4.340 -0.001 0.000 0.297 14 R C 0.077 176.408 176.300 0.053 0.000 0.969 14 R CA -0.712 55.333 56.100 -0.091 0.000 0.879 14 R CB 1.926 32.020 30.300 -0.343 0.000 1.178 14 R HN 0.721 8.991 8.270 -0.000 0.000 0.445 15 L N 1.332 122.579 121.223 0.041 0.000 2.592 15 L HA 0.170 4.510 4.340 -0.001 0.000 0.227 15 L C 0.496 177.418 176.870 0.087 0.000 1.127 15 L CA 0.444 55.321 54.840 0.062 0.000 0.884 15 L CB -0.135 41.944 42.059 0.034 0.000 1.065 15 L HN 0.341 8.571 8.230 -0.000 0.000 0.457 16 K N 0.738 121.206 120.400 0.114 0.000 2.259 16 K HA 0.448 4.767 4.320 -0.001 0.000 0.249 16 K C -0.290 176.445 176.600 0.225 0.000 0.942 16 K CA -0.578 55.786 56.287 0.128 0.000 0.816 16 K CB 1.399 33.953 32.500 0.091 0.000 1.155 16 K HN -0.131 8.119 8.250 -0.000 0.000 0.428 17 I N 5.153 125.828 120.570 0.175 0.000 2.845 17 I HA -0.018 4.151 4.170 -0.001 0.000 0.296 17 I C -0.138 176.157 176.117 0.296 0.000 1.216 17 I CA 0.529 61.943 61.300 0.190 0.000 1.438 17 I CB -0.101 37.953 38.000 0.091 0.000 1.342 17 I HN 0.658 8.868 8.210 -0.000 0.000 0.577 18 Y N 3.879 124.280 120.300 0.168 0.000 2.669 18 Y HA 0.659 5.208 4.550 -0.001 0.000 0.335 18 Y C -1.095 174.894 175.900 0.148 0.000 1.116 18 Y CA -1.531 56.653 58.100 0.141 0.000 1.081 18 Y CB 0.968 39.477 38.460 0.083 0.000 1.297 18 Y HN 0.249 8.529 8.280 -0.000 0.000 0.484 19 K N 1.954 122.423 120.400 0.115 0.000 2.159 19 K HA 0.209 4.528 4.320 -0.001 0.000 0.266 19 K C -0.921 175.681 176.600 0.004 0.000 0.975 19 K CA -0.865 55.360 56.287 -0.103 0.000 0.865 19 K CB 1.248 33.648 32.500 -0.166 0.000 1.087 19 K HN 0.828 9.078 8.250 -0.000 0.000 0.446 20 D N 0.431 120.769 120.400 -0.102 0.000 2.376 20 D HA -0.080 4.559 4.640 -0.001 0.000 0.268 20 D C 1.164 177.468 176.300 0.006 0.000 1.252 20 D CA -0.108 53.912 54.000 0.034 0.000 1.041 20 D CB -0.049 40.772 40.800 0.036 0.000 1.109 20 D HN 0.568 8.938 8.370 -0.000 0.000 0.552 21 T N -3.125 111.451 114.554 0.036 0.000 2.962 21 T HA -0.117 4.233 4.350 -0.001 0.000 0.270 21 T C 1.032 175.681 174.700 -0.085 0.000 1.088 21 T CA 0.841 62.940 62.100 -0.001 0.000 1.127 21 T CB -0.254 68.634 68.868 0.034 0.000 0.883 21 T HN 0.408 8.648 8.240 -0.000 0.000 0.493 22 E N 0.950 121.047 120.200 -0.171 0.000 2.465 22 E HA 0.254 4.603 4.350 -0.001 0.000 0.191 22 E C 1.528 177.759 176.600 -0.614 0.000 1.053 22 E CA 0.463 56.643 56.400 -0.365 0.000 0.869 22 E CB 0.075 29.523 29.700 -0.418 0.000 0.977 22 E HN 0.743 9.103 8.360 -0.000 0.000 0.483 23 G N 1.271 109.812 108.800 -0.431 0.000 2.136 23 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.242 23 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.242 23 G C -0.102 174.501 174.900 -0.495 0.000 0.989 23 G CA 0.107 44.964 45.100 -0.406 0.000 0.682 23 G HN 0.310 8.600 8.290 -0.000 0.000 0.522 24 Y N -0.787 119.382 120.300 -0.218 0.000 2.352 24 Y HA 0.559 5.108 4.550 -0.001 0.000 0.326 24 Y C 1.004 176.726 175.900 -0.297 0.000 1.166 24 Y CA -1.369 56.575 58.100 -0.261 0.000 1.182 24 Y CB 0.804 39.184 38.460 -0.133 0.000 1.216 24 Y HN 0.162 8.442 8.280 -0.000 0.000 0.474 25 Y N 1.774 122.126 120.300 0.087 0.000 2.632 25 Y HA 0.126 4.675 4.550 -0.001 0.000 0.329 25 Y C 0.474 176.292 175.900 -0.137 0.000 1.174 25 Y CA 0.413 58.481 58.100 -0.053 0.000 1.469 25 Y CB 0.373 38.825 38.460 -0.012 0.000 1.242 25 Y HN 0.537 8.817 8.280 -0.000 0.000 0.540 26 T N 4.724 119.174 114.554 -0.174 0.000 2.864 26 T HA 0.677 5.027 4.350 -0.001 0.000 0.299 26 T C -1.278 173.229 174.700 -0.322 0.000 1.166 26 T CA -0.726 61.172 62.100 -0.337 0.000 1.007 26 T CB 2.096 70.547 68.868 -0.695 0.000 1.219 26 T HN 0.529 8.769 8.240 -0.000 0.000 0.506 27 I N -0.494 120.077 120.570 0.001 0.000 3.093 27 I HA 0.575 4.744 4.170 -0.001 0.000 0.308 27 I C 0.577 176.905 176.117 0.352 0.000 1.303 27 I CA 0.314 61.768 61.300 0.258 0.000 0.975 27 I CB 1.651 39.762 38.000 0.185 0.000 1.286 27 I HN 0.911 9.121 8.210 -0.000 0.000 0.459 28 G N 4.342 113.330 108.800 0.314 0.000 2.561 28 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.289 28 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.289 28 G C -0.072 174.933 174.900 0.176 0.000 1.169 28 G CA 0.365 45.583 45.100 0.197 0.000 0.980 28 G HN 0.739 9.029 8.290 -0.000 0.000 0.550 29 I N 2.692 123.331 120.570 0.114 0.000 2.373 29 I HA 0.476 4.646 4.170 -0.001 0.000 0.287 29 I C 1.416 177.677 176.117 0.240 0.000 1.124 29 I CA 0.735 62.018 61.300 -0.029 0.000 1.273 29 I CB 0.163 37.816 38.000 -0.578 0.000 1.578 29 I HN 1.775 9.985 8.210 -0.000 0.000 0.572 30 G N 2.430 111.431 108.800 0.335 0.000 2.221 30 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.265 30 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.265 30 G C 0.150 175.211 174.900 0.268 0.000 1.041 30 G CA 0.019 45.352 45.100 0.389 0.000 0.807 30 G HN 0.742 9.032 8.290 -0.000 0.000 0.502 31 H N -0.309 118.859 119.070 0.164 0.000 3.004 31 H HA 0.504 5.060 4.556 -0.001 0.000 0.267 31 H C 0.750 176.076 175.328 -0.004 0.000 1.165 31 H CA -0.798 55.286 56.048 0.059 0.000 1.450 31 H CB 0.334 30.155 29.762 0.098 0.000 1.488 31 H HN 0.378 8.658 8.280 -0.000 0.000 0.478 32 L N 5.536 126.494 121.223 -0.441 0.000 2.499 32 L HA 0.031 4.370 4.340 -0.001 0.000 0.273 32 L C -0.112 176.571 176.870 -0.311 0.000 1.195 32 L CA 0.542 55.205 54.840 -0.296 0.000 0.882 32 L CB 0.256 42.159 42.059 -0.261 0.000 1.133 32 L HN 0.861 9.091 8.230 -0.000 0.000 0.483 33 L N 2.989 124.152 121.223 -0.100 0.000 2.200 33 L HA 0.257 4.596 4.340 -0.001 0.000 0.200 33 L C 0.816 177.667 176.870 -0.033 0.000 1.072 33 L CA 0.749 55.582 54.840 -0.012 0.000 0.787 33 L CB -0.072 42.027 42.059 0.067 0.000 0.957 33 L HN 0.800 9.030 8.230 -0.000 0.000 0.459 34 T N -1.662 112.880 114.554 -0.021 0.000 2.893 34 T HA 0.216 4.565 4.350 -0.001 0.000 0.337 34 T C -0.526 174.107 174.700 -0.112 0.000 1.587 34 T CA -0.649 61.420 62.100 -0.051 0.000 1.066 34 T CB 1.477 70.359 68.868 0.023 0.000 1.414 34 T HN 0.037 8.277 8.240 -0.000 0.000 0.488 35 K N 1.177 121.427 120.400 -0.251 0.000 2.393 35 K HA 0.220 4.539 4.320 -0.001 0.000 0.193 35 K C 1.010 177.577 176.600 -0.055 0.000 1.026 35 K CA -0.058 55.968 56.287 -0.436 0.000 1.064 35 K CB 0.313 32.310 32.500 -0.837 0.000 0.833 35 K HN 0.489 8.739 8.250 -0.000 0.000 0.521 36 S N 1.802 117.521 115.700 0.031 0.000 2.576 36 S HA 0.117 4.586 4.470 -0.001 0.000 0.276 36 S C -1.787 172.946 174.600 0.221 0.000 1.339 36 S CA -1.255 57.006 58.200 0.101 0.000 1.039 36 S CB 0.752 63.994 63.200 0.070 0.000 0.902 36 S HN -0.108 8.202 8.310 -0.000 0.000 0.516 37 P HA 0.106 4.526 4.420 -0.000 0.000 0.236 37 P C 0.190 177.699 177.300 0.348 0.000 1.177 37 P CA 0.254 63.500 63.100 0.243 0.000 0.773 37 P CB -0.035 31.745 31.700 0.134 0.000 0.878 38 S N 0.442 116.273 115.700 0.218 0.000 2.481 38 S HA 0.131 4.600 4.470 -0.001 0.000 0.276 38 S C 1.124 175.679 174.600 -0.076 0.000 1.247 38 S CA -0.621 57.636 58.200 0.096 0.000 1.053 38 S CB -0.087 63.135 63.200 0.037 0.000 0.925 38 S HN -0.137 8.173 8.310 -0.000 0.000 0.491 39 L N 6.192 127.290 121.223 -0.209 0.000 2.201 39 L HA 0.008 4.348 4.340 -0.001 0.000 0.212 39 L C 1.822 178.499 176.870 -0.321 0.000 1.105 39 L CA 1.751 56.256 54.840 -0.558 0.000 0.775 39 L CB -0.674 41.195 42.059 -0.317 0.000 0.913 39 L HN 0.661 8.891 8.230 -0.000 0.000 0.440 40 N N 0.065 118.672 118.700 -0.156 0.000 2.171 40 N HA -0.078 4.662 4.740 -0.001 0.000 0.184 40 N C 1.838 177.293 175.510 -0.091 0.000 1.021 40 N CA 1.384 54.373 53.050 -0.101 0.000 0.854 40 N CB -0.312 38.143 38.487 -0.054 0.000 0.994 40 N HN 0.479 8.859 8.380 -0.000 0.000 0.426 41 A N 1.162 123.937 122.820 -0.075 0.000 1.972 41 A HA 0.032 4.351 4.320 -0.001 0.000 0.219 41 A C 2.367 179.912 177.584 -0.065 0.000 1.169 41 A CA 1.772 53.782 52.037 -0.046 0.000 0.635 41 A CB -0.597 18.397 19.000 -0.010 0.000 0.810 41 A HN 0.319 8.469 8.150 -0.000 0.000 0.446 42 A N -0.158 122.578 122.820 -0.140 0.000 1.898 42 A HA 0.217 4.536 4.320 -0.001 0.000 0.216 42 A C 2.484 179.998 177.584 -0.116 0.000 1.181 42 A CA 1.864 53.808 52.037 -0.155 0.000 0.620 42 A CB -0.959 17.784 19.000 -0.429 0.000 0.819 42 A HN 1.030 9.180 8.150 -0.000 0.000 0.442 43 A N -0.962 121.775 122.820 -0.138 0.000 1.969 43 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 43 A C 2.433 179.990 177.584 -0.045 0.000 1.169 43 A CA 2.035 54.022 52.037 -0.082 0.000 0.635 43 A CB -0.798 18.152 19.000 -0.083 0.000 0.810 43 A HN 0.503 8.653 8.150 -0.000 0.000 0.445 44 S N -0.776 114.898 115.700 -0.044 0.000 2.345 44 S HA -0.149 4.321 4.470 -0.001 0.000 0.220 44 S C 2.013 176.606 174.600 -0.011 0.000 1.031 44 S CA 1.429 59.614 58.200 -0.024 0.000 0.996 44 S CB -0.325 62.861 63.200 -0.024 0.000 0.882 44 S HN 0.549 8.859 8.310 -0.000 0.000 0.445 45 E N 0.947 121.142 120.200 -0.008 0.000 2.110 45 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 45 E C 2.065 178.681 176.600 0.026 0.000 0.988 45 E CA 0.769 57.176 56.400 0.013 0.000 0.804 45 E CB -0.648 29.063 29.700 0.019 0.000 0.745 45 E HN 0.442 8.802 8.360 -0.000 0.000 0.458 46 L N 1.952 123.186 121.223 0.018 0.000 1.989 46 L HA -0.192 4.147 4.340 -0.001 0.000 0.211 46 L C 1.598 178.473 176.870 0.009 0.000 1.071 46 L CA 2.020 56.874 54.840 0.024 0.000 0.749 46 L CB -0.657 41.412 42.059 0.016 0.000 0.890 46 L HN -0.069 8.161 8.230 -0.000 0.000 0.431 47 D N -0.415 119.985 120.400 0.001 0.000 2.149 47 D HA -0.236 4.403 4.640 -0.001 0.000 0.198 47 D C 2.152 178.451 176.300 -0.001 0.000 0.990 47 D CA 1.438 55.437 54.000 -0.002 0.000 0.839 47 D CB -0.071 40.725 40.800 -0.005 0.000 0.948 47 D HN 0.430 8.800 8.370 -0.000 0.000 0.460 48 K N 0.636 121.037 120.400 0.002 0.000 2.057 48 K HA -0.082 4.237 4.320 -0.001 0.000 0.207 48 K C 1.980 178.582 176.600 0.004 0.000 1.049 48 K CA 1.315 57.604 56.287 0.004 0.000 0.931 48 K CB -0.021 32.484 32.500 0.007 0.000 0.714 48 K HN 0.021 8.271 8.250 -0.000 0.000 0.440 49 A N 0.967 123.791 122.820 0.006 0.000 1.930 49 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 49 A C 1.940 179.505 177.584 -0.031 0.000 1.175 49 A CA 1.159 53.189 52.037 -0.011 0.000 0.627 49 A CB -0.305 18.684 19.000 -0.019 0.000 0.815 49 A HN 0.311 8.461 8.150 -0.000 0.000 0.443 50 I N -1.425 119.131 120.570 -0.023 0.000 3.030 50 I HA 0.103 4.273 4.170 -0.001 0.000 0.270 50 I C 1.735 177.845 176.117 -0.010 0.000 1.211 50 I CA 1.332 62.620 61.300 -0.020 0.000 1.479 50 I CB -1.371 36.621 38.000 -0.013 0.000 1.105 50 I HN 0.514 8.724 8.210 -0.000 0.000 0.447 51 G N 2.993 111.789 108.800 -0.007 0.000 2.149 51 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.235 51 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.235 51 G C 0.326 175.224 174.900 -0.003 0.000 1.018 51 G CA 0.440 45.537 45.100 -0.004 0.000 0.728 51 G HN 0.624 8.914 8.290 -0.000 0.000 0.508 52 R N -1.975 118.523 120.500 -0.003 0.000 2.712 52 R HA 0.440 4.779 4.340 -0.001 0.000 0.272 52 R C -1.150 175.149 176.300 -0.002 0.000 1.032 52 R CA -0.881 55.218 56.100 -0.002 0.000 0.874 52 R CB 0.126 30.425 30.300 -0.001 0.000 1.256 52 R HN 0.023 8.293 8.270 -0.000 0.000 0.468 53 N N 0.761 119.460 118.700 -0.002 0.000 2.406 53 N HA 0.026 4.766 4.740 -0.001 0.000 0.265 53 N C 0.678 176.187 175.510 -0.001 0.000 1.203 53 N CA 0.548 53.597 53.050 -0.003 0.000 0.945 53 N CB 1.241 39.726 38.487 -0.003 0.000 1.165 53 N HN 0.667 9.047 8.380 -0.000 0.000 0.485 54 T N -0.096 114.458 114.554 -0.001 0.000 3.037 54 T HA 0.064 4.413 4.350 -0.001 0.000 0.251 54 T C 0.834 175.536 174.700 0.003 0.000 1.079 54 T CA -0.178 61.923 62.100 0.003 0.000 1.067 54 T CB -0.042 68.830 68.868 0.006 0.000 0.948 54 T HN 0.492 8.732 8.240 -0.000 0.000 0.496 55 N N 1.271 119.969 118.700 -0.002 0.000 2.735 55 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 55 N C 0.983 176.494 175.510 0.002 0.000 1.083 55 N CA 1.375 54.424 53.050 -0.002 0.000 0.703 55 N CB -1.651 36.836 38.487 -0.000 0.000 1.005 55 N HN 1.133 9.513 8.380 -0.000 0.000 0.550 56 G N -2.942 105.859 108.800 0.002 0.000 2.162 56 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.260 56 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.260 56 G C -0.069 174.850 174.900 0.033 0.000 0.976 56 G CA 0.506 45.613 45.100 0.011 0.000 0.655 56 G HN 0.793 9.083 8.290 -0.000 0.000 0.533 57 V N 1.440 121.371 119.914 0.028 0.000 2.709 57 V HA 0.788 4.907 4.120 -0.001 0.000 0.308 57 V C 0.396 176.509 176.094 0.031 0.000 1.062 57 V CA -0.388 61.933 62.300 0.035 0.000 0.901 57 V CB 1.985 33.825 31.823 0.028 0.000 1.003 57 V HN 0.727 8.917 8.190 -0.000 0.000 0.425 58 I N 1.036 121.628 120.570 0.038 0.000 3.108 58 I HA 0.903 5.073 4.170 -0.001 0.000 0.312 58 I C 0.220 176.354 176.117 0.028 0.000 1.095 58 I CA -0.588 60.731 61.300 0.031 0.000 1.000 58 I CB 2.516 40.537 38.000 0.035 0.000 1.229 58 I HN 0.655 8.865 8.210 -0.000 0.000 0.454 59 T N -1.169 113.399 114.554 0.022 0.000 2.897 59 T HA 0.338 4.687 4.350 -0.001 0.000 0.278 59 T C 0.739 175.454 174.700 0.023 0.000 0.981 59 T CA -0.556 61.556 62.100 0.019 0.000 0.973 59 T CB 1.740 70.616 68.868 0.014 0.000 1.092 59 T HN 0.862 9.102 8.240 -0.000 0.000 0.543 60 K N -0.047 120.365 120.400 0.019 0.000 2.057 60 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 60 K C 1.518 178.136 176.600 0.031 0.000 1.049 60 K CA 1.692 57.992 56.287 0.022 0.000 0.931 60 K CB -0.356 32.152 32.500 0.013 0.000 0.714 60 K HN 0.576 8.826 8.250 -0.000 0.000 0.440 61 D N 0.850 121.265 120.400 0.024 0.000 2.104 61 D HA -0.170 4.470 4.640 -0.001 0.000 0.194 61 D C 1.730 178.051 176.300 0.034 0.000 0.994 61 D CA 1.286 55.301 54.000 0.026 0.000 0.830 61 D CB -0.090 40.719 40.800 0.014 0.000 0.959 61 D HN 0.352 8.722 8.370 -0.000 0.000 0.452 62 E N 0.218 120.435 120.200 0.028 0.000 2.077 62 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 62 E C 2.093 178.717 176.600 0.040 0.000 0.989 62 E CA 0.976 57.391 56.400 0.025 0.000 0.800 62 E CB -0.051 29.659 29.700 0.017 0.000 0.746 62 E HN 0.207 8.567 8.360 -0.000 0.000 0.452 63 A N 1.282 124.134 122.820 0.053 0.000 1.902 63 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 63 A C 1.883 179.551 177.584 0.141 0.000 1.181 63 A CA 1.499 53.584 52.037 0.080 0.000 0.623 63 A CB -0.399 18.640 19.000 0.065 0.000 0.818 63 A HN 0.165 8.315 8.150 -0.000 0.000 0.443 64 E N -0.709 119.572 120.200 0.135 0.000 2.204 64 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 64 E C 1.999 178.723 176.600 0.206 0.000 0.989 64 E CA 1.134 57.665 56.400 0.218 0.000 0.824 64 E CB -0.048 29.738 29.700 0.144 0.000 0.756 64 E HN 0.676 9.036 8.360 -0.000 0.000 0.477 65 K N 0.979 121.451 120.400 0.119 0.000 2.025 65 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 65 K C 2.034 178.698 176.600 0.106 0.000 1.049 65 K CA 0.760 57.098 56.287 0.086 0.000 0.933 65 K CB 0.014 32.537 32.500 0.039 0.000 0.714 65 K HN 0.052 8.302 8.250 -0.000 0.000 0.438 66 L N 0.299 121.575 121.223 0.089 0.000 2.042 66 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 66 L C 2.369 179.396 176.870 0.263 0.000 1.076 66 L CA 1.456 56.324 54.840 0.047 0.000 0.749 66 L CB -0.464 41.526 42.059 -0.115 0.000 0.893 66 L HN 0.274 8.504 8.230 -0.000 0.000 0.432 67 F N 0.931 120.981 119.950 0.166 0.000 2.102 67 F HA -0.286 4.240 4.527 -0.001 0.000 0.298 67 F C 2.518 178.513 175.800 0.326 0.000 1.105 67 F CA 1.345 59.515 58.000 0.283 0.000 1.239 67 F CB -0.044 39.110 39.000 0.257 0.000 0.991 67 F HN 0.173 8.473 8.300 -0.000 0.000 0.474 68 N N 0.643 119.483 118.700 0.234 0.000 2.104 68 N HA -0.231 4.508 4.740 -0.001 0.000 0.190 68 N C 1.690 177.280 175.510 0.133 0.000 1.024 68 N CA 1.742 54.886 53.050 0.155 0.000 0.853 68 N CB -0.674 37.855 38.487 0.070 0.000 1.008 68 N HN 0.533 8.913 8.380 -0.000 0.000 0.424 69 Q N 0.369 120.247 119.800 0.130 0.000 2.084 69 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 69 Q C 1.158 177.231 176.000 0.122 0.000 0.978 69 Q CA 1.109 56.974 55.803 0.103 0.000 0.844 69 Q CB -0.019 28.769 28.738 0.083 0.000 0.898 69 Q HN 0.358 8.628 8.270 -0.000 0.000 0.426 70 D N -0.078 120.443 120.400 0.201 0.000 2.117 70 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 70 D C 2.000 178.432 176.300 0.220 0.000 0.987 70 D CA 0.952 55.088 54.000 0.228 0.000 0.829 70 D CB -0.157 40.848 40.800 0.341 0.000 0.961 70 D HN 0.054 8.424 8.370 -0.000 0.000 0.460 71 V N 1.091 121.096 119.914 0.152 0.000 2.307 71 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 71 V C 2.146 178.230 176.094 -0.016 0.000 1.045 71 V CA 1.813 64.092 62.300 -0.035 0.000 1.024 71 V CB -0.461 31.047 31.823 -0.526 0.000 0.651 71 V HN 0.078 8.268 8.190 -0.000 0.000 0.449 72 D N 0.359 120.772 120.400 0.021 0.000 2.104 72 D HA -0.158 4.481 4.640 -0.001 0.000 0.194 72 D C 2.118 178.423 176.300 0.008 0.000 0.994 72 D CA 1.639 55.652 54.000 0.022 0.000 0.830 72 D CB -0.176 40.650 40.800 0.044 0.000 0.959 72 D HN 0.364 8.734 8.370 -0.000 0.000 0.452 73 A N 0.330 123.163 122.820 0.022 0.000 1.972 73 A HA 0.060 4.380 4.320 -0.001 0.000 0.219 73 A C 2.331 179.906 177.584 -0.014 0.000 1.169 73 A CA 2.075 54.114 52.037 0.003 0.000 0.635 73 A CB -0.953 18.052 19.000 0.008 0.000 0.810 73 A HN 0.317 8.467 8.150 -0.000 0.000 0.446 74 A N -0.336 122.489 122.820 0.008 0.000 1.851 74 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 74 A C 2.234 179.786 177.584 -0.054 0.000 1.195 74 A CA 1.973 54.014 52.037 0.006 0.000 0.622 74 A CB -1.148 17.912 19.000 0.100 0.000 0.831 74 A HN 0.430 8.580 8.150 -0.000 0.000 0.444 75 V N -0.043 119.826 119.914 -0.075 0.000 2.287 75 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 75 V C 2.663 178.651 176.094 -0.177 0.000 1.053 75 V CA 2.445 64.647 62.300 -0.164 0.000 1.027 75 V CB -0.891 30.861 31.823 -0.117 0.000 0.646 75 V HN 0.529 8.719 8.190 -0.000 0.000 0.447 76 R N 0.042 120.483 120.500 -0.098 0.000 2.096 76 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 76 R C 2.477 178.727 176.300 -0.082 0.000 1.127 76 R CA 1.472 57.525 56.100 -0.079 0.000 0.968 76 R CB -0.848 29.427 30.300 -0.042 0.000 0.861 76 R HN 0.614 8.884 8.270 -0.000 0.000 0.440 77 G N 1.019 109.774 108.800 -0.075 0.000 2.421 77 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 77 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 77 G C 1.429 176.279 174.900 -0.083 0.000 1.171 77 G CA 0.675 45.736 45.100 -0.065 0.000 0.775 77 G HN 0.162 8.452 8.290 -0.000 0.000 0.543 78 I N 0.583 121.077 120.570 -0.127 0.000 2.127 78 I HA -0.191 3.978 4.170 -0.001 0.000 0.241 78 I C 2.646 178.667 176.117 -0.160 0.000 1.075 78 I CA 0.990 62.193 61.300 -0.161 0.000 1.334 78 I CB -0.230 37.591 38.000 -0.299 0.000 1.040 78 I HN 0.120 8.330 8.210 -0.000 0.000 0.405 79 L N -0.155 120.947 121.223 -0.201 0.000 2.265 79 L HA -0.147 4.193 4.340 -0.001 0.000 0.215 79 L C 2.399 179.231 176.870 -0.063 0.000 1.117 79 L CA 1.039 55.801 54.840 -0.130 0.000 0.782 79 L CB -0.569 41.419 42.059 -0.119 0.000 0.914 79 L HN 0.178 8.408 8.230 -0.000 0.000 0.441 80 R N -0.516 119.949 120.500 -0.059 0.000 2.280 80 R HA 0.066 4.405 4.340 -0.001 0.000 0.195 80 R C 0.637 176.922 176.300 -0.026 0.000 0.935 80 R CA -0.102 55.977 56.100 -0.035 0.000 1.033 80 R CB 0.035 30.315 30.300 -0.033 0.000 0.964 80 R HN 0.247 8.517 8.270 -0.000 0.000 0.489 81 N N 0.617 119.299 118.700 -0.030 0.000 2.419 81 N HA 0.087 4.826 4.740 -0.001 0.000 0.264 81 N C 0.428 175.936 175.510 -0.004 0.000 1.031 81 N CA 0.075 53.115 53.050 -0.016 0.000 0.951 81 N CB 1.759 40.234 38.487 -0.018 0.000 1.101 81 N HN 0.014 8.394 8.380 -0.000 0.000 0.488 82 A N 4.261 127.081 122.820 0.001 0.000 2.024 82 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 82 A C 1.857 179.449 177.584 0.013 0.000 1.164 82 A CA 1.488 53.529 52.037 0.007 0.000 0.643 82 A CB 0.003 19.006 19.000 0.005 0.000 0.806 82 A HN 0.703 8.853 8.150 -0.000 0.000 0.451 83 K N -0.834 119.574 120.400 0.013 0.000 2.262 83 K HA 0.304 4.623 4.320 -0.001 0.000 0.200 83 K C 1.592 178.209 176.600 0.028 0.000 1.049 83 K CA 0.458 56.757 56.287 0.020 0.000 0.979 83 K CB -0.026 32.486 32.500 0.020 0.000 0.773 83 K HN 0.455 8.705 8.250 -0.000 0.000 0.474 84 L N 0.106 121.345 121.223 0.027 0.000 2.253 84 L HA 0.070 4.409 4.340 -0.001 0.000 0.205 84 L C 2.278 179.192 176.870 0.074 0.000 1.078 84 L CA 0.529 55.395 54.840 0.043 0.000 0.805 84 L CB -0.220 41.850 42.059 0.017 0.000 0.963 84 L HN 0.092 8.322 8.230 -0.000 0.000 0.459 85 K N 0.944 121.373 120.400 0.048 0.000 2.059 85 K HA -0.198 4.121 4.320 -0.001 0.000 0.212 85 K C -0.600 176.074 176.600 0.123 0.000 1.050 85 K CA 1.910 58.241 56.287 0.074 0.000 0.927 85 K CB -0.763 31.756 32.500 0.033 0.000 0.714 85 K HN 0.175 8.425 8.250 -0.000 0.000 0.447 86 P HA -0.101 4.319 4.420 -0.000 0.000 0.218 86 P C 1.417 178.770 177.300 0.088 0.000 1.149 86 P CA 0.919 64.063 63.100 0.074 0.000 0.817 86 P CB 0.019 31.745 31.700 0.044 0.000 0.785 87 V N -1.166 118.807 119.914 0.097 0.000 2.307 87 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 87 V C 2.420 178.597 176.094 0.138 0.000 1.045 87 V CA 1.681 64.041 62.300 0.099 0.000 1.024 87 V CB -1.559 30.317 31.823 0.087 0.000 0.651 87 V HN 0.009 8.199 8.190 -0.000 0.000 0.449 88 Y N 1.506 121.837 120.300 0.052 0.000 2.128 88 Y HA -0.275 4.274 4.550 -0.003 0.000 0.284 88 Y C 2.421 178.353 175.900 0.054 0.000 1.154 88 Y CA 2.156 60.291 58.100 0.058 0.000 1.149 88 Y CB -0.282 38.203 38.460 0.041 0.000 0.976 88 Y HN 0.281 8.561 8.280 -0.000 0.000 0.505 89 D N -0.723 119.777 120.400 0.167 0.000 2.182 89 D HA -0.176 4.463 4.640 -0.001 0.000 0.201 89 D C 2.399 178.708 176.300 0.015 0.000 0.986 89 D CA 1.616 55.666 54.000 0.084 0.000 0.847 89 D CB -0.434 40.430 40.800 0.106 0.000 0.942 89 D HN 0.499 8.869 8.370 -0.000 0.000 0.467 90 S N -0.590 115.128 115.700 0.029 0.000 2.461 90 S HA -0.009 4.460 4.470 -0.001 0.000 0.228 90 S C 1.095 175.720 174.600 0.042 0.000 1.005 90 S CA -0.014 58.206 58.200 0.034 0.000 0.942 90 S CB -0.174 63.050 63.200 0.041 0.000 0.776 90 S HN 0.108 8.418 8.310 -0.000 0.000 0.514 91 L N 2.917 124.142 121.223 0.003 0.000 2.439 91 L HA 0.347 4.687 4.340 -0.001 0.000 0.261 91 L C 0.581 177.411 176.870 -0.066 0.000 1.153 91 L CA -0.849 53.999 54.840 0.014 0.000 0.808 91 L CB 0.426 42.471 42.059 -0.024 0.000 1.126 91 L HN 0.412 8.642 8.230 -0.000 0.000 0.460 92 D N 0.951 121.317 120.400 -0.057 0.000 2.411 92 D HA 0.128 4.768 4.640 -0.001 0.000 0.251 92 D C 0.756 176.965 176.300 -0.152 0.000 1.201 92 D CA -0.187 53.757 54.000 -0.093 0.000 0.996 92 D CB 1.339 42.080 40.800 -0.098 0.000 1.101 92 D HN 0.555 8.925 8.370 -0.000 0.000 0.504 93 A N 0.578 123.324 122.820 -0.122 0.000 1.892 93 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 93 A C 2.380 179.869 177.584 -0.159 0.000 1.188 93 A CA 1.801 53.774 52.037 -0.108 0.000 0.631 93 A CB -1.008 17.977 19.000 -0.025 0.000 0.822 93 A HN 0.433 8.583 8.150 -0.000 0.000 0.447 94 V N -0.138 119.612 119.914 -0.273 0.000 2.295 94 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 94 V C 2.634 178.410 176.094 -0.531 0.000 1.049 94 V CA 2.275 64.234 62.300 -0.568 0.000 1.024 94 V CB -0.815 30.538 31.823 -0.783 0.000 0.648 94 V HN 0.539 8.729 8.190 -0.000 0.000 0.447 95 R N -0.316 119.947 120.500 -0.394 0.000 2.096 95 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 95 R C 2.517 178.703 176.300 -0.189 0.000 1.127 95 R CA 1.340 57.264 56.100 -0.292 0.000 0.968 95 R CB -0.358 29.858 30.300 -0.140 0.000 0.861 95 R HN 0.485 8.755 8.270 -0.000 0.000 0.440 96 R N 0.374 120.756 120.500 -0.198 0.000 2.091 96 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 96 R C 2.370 178.650 176.300 -0.033 0.000 1.136 96 R CA 1.492 57.481 56.100 -0.185 0.000 0.959 96 R CB -0.447 29.601 30.300 -0.419 0.000 0.856 96 R HN 0.221 8.491 8.270 -0.000 0.000 0.437 97 A N 1.288 124.050 122.820 -0.098 0.000 1.908 97 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 97 A C 2.388 179.884 177.584 -0.147 0.000 1.181 97 A CA 1.810 53.817 52.037 -0.050 0.000 0.627 97 A CB -0.682 18.363 19.000 0.075 0.000 0.818 97 A HN 0.423 8.573 8.150 -0.000 0.000 0.445 98 A N -0.823 121.782 122.820 -0.359 0.000 1.933 98 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 98 A C 2.111 179.497 177.584 -0.331 0.000 1.175 98 A CA 1.718 53.407 52.037 -0.580 0.000 0.628 98 A CB -0.519 17.657 19.000 -1.374 0.000 0.814 98 A HN 0.629 8.779 8.150 -0.000 0.000 0.444 99 L N -0.129 121.069 121.223 -0.042 0.000 2.109 99 L HA -0.022 4.317 4.340 -0.001 0.000 0.207 99 L C 2.176 179.115 176.870 0.115 0.000 1.086 99 L CA 1.427 56.409 54.840 0.236 0.000 0.760 99 L CB -0.399 41.869 42.059 0.349 0.000 0.910 99 L HN 0.433 8.663 8.230 -0.000 0.000 0.437 100 I N -0.366 120.262 120.570 0.098 0.000 2.179 100 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 100 I C 2.397 178.550 176.117 0.059 0.000 1.088 100 I CA 1.468 62.809 61.300 0.068 0.000 1.357 100 I CB -0.628 37.397 38.000 0.041 0.000 1.051 100 I HN 0.426 8.636 8.210 -0.000 0.000 0.409 101 N N 1.374 120.082 118.700 0.015 0.000 2.036 101 N HA -0.226 4.513 4.740 -0.001 0.000 0.195 101 N C 1.975 177.548 175.510 0.104 0.000 1.037 101 N CA 1.922 54.997 53.050 0.040 0.000 0.855 101 N CB -0.160 38.340 38.487 0.021 0.000 1.033 101 N HN 0.275 8.655 8.380 -0.000 0.000 0.423 102 M N 0.014 119.629 119.600 0.025 0.000 2.080 102 M HA -0.161 4.319 4.480 -0.001 0.000 0.260 102 M C 2.242 178.499 176.300 -0.073 0.000 1.068 102 M CA 1.228 56.459 55.300 -0.115 0.000 1.109 102 M CB -0.236 32.187 32.600 -0.295 0.000 1.342 102 M HN -0.034 8.256 8.290 -0.000 0.000 0.405 103 V N -0.236 119.673 119.914 -0.009 0.000 2.407 103 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 103 V C 2.090 178.227 176.094 0.070 0.000 1.055 103 V CA 1.869 64.172 62.300 0.005 0.000 1.049 103 V CB -0.782 31.046 31.823 0.009 0.000 0.662 103 V HN 0.388 8.578 8.190 -0.000 0.000 0.455 104 F N 0.573 120.512 119.950 -0.019 0.000 2.171 104 F HA -0.207 4.319 4.527 -0.002 0.000 0.300 104 F C 2.513 178.334 175.800 0.035 0.000 1.090 104 F CA 2.284 60.295 58.000 0.018 0.000 1.293 104 F CB -0.107 38.920 39.000 0.046 0.000 1.013 104 F HN 0.161 8.461 8.300 -0.000 0.000 0.486 105 Q N 0.028 120.003 119.800 0.292 0.000 2.163 105 Q HA -0.112 4.228 4.340 -0.001 0.000 0.198 105 Q C 1.918 177.973 176.000 0.092 0.000 0.954 105 Q CA 1.547 57.486 55.803 0.227 0.000 0.851 105 Q CB -0.031 28.871 28.738 0.274 0.000 0.928 105 Q HN 0.610 8.880 8.270 -0.000 0.000 0.459 106 M N -2.102 117.510 119.600 0.020 0.000 2.306 106 M HA 0.396 4.875 4.480 -0.001 0.000 0.292 106 M C 0.314 176.602 176.300 -0.019 0.000 1.018 106 M CA 0.543 55.842 55.300 -0.002 0.000 1.007 106 M CB 1.371 33.951 32.600 -0.033 0.000 1.510 106 M HN 0.104 8.394 8.290 -0.000 0.000 0.537 107 G N 2.011 110.788 108.800 -0.039 0.000 2.755 107 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.686 107 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.686 107 G C -0.100 174.779 174.900 -0.035 0.000 1.427 107 G CA 0.114 45.187 45.100 -0.046 0.000 0.873 107 G HN 0.604 8.894 8.290 -0.000 0.000 0.580 108 E N -0.498 119.682 120.200 -0.033 0.000 2.085 108 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 108 E C 2.558 179.153 176.600 -0.007 0.000 0.994 108 E CA 2.043 58.428 56.400 -0.025 0.000 0.801 108 E CB -0.162 29.521 29.700 -0.028 0.000 0.743 108 E HN 0.636 8.996 8.360 -0.000 0.000 0.453 109 T N -0.313 114.239 114.554 -0.004 0.000 2.708 109 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 109 T C 1.714 176.439 174.700 0.041 0.000 1.037 109 T CA 1.173 63.280 62.100 0.013 0.000 1.146 109 T CB -0.595 68.275 68.868 0.004 0.000 0.865 109 T HN 0.388 8.628 8.240 -0.000 0.000 0.435 110 G N 1.174 110.002 108.800 0.046 0.000 2.421 110 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.216 110 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.216 110 G C 1.717 176.723 174.900 0.178 0.000 1.171 110 G CA 0.919 46.083 45.100 0.107 0.000 0.775 110 G HN 0.431 8.721 8.290 -0.000 0.000 0.543 111 V N 1.761 121.699 119.914 0.040 0.000 2.343 111 V HA -0.158 3.961 4.120 -0.001 0.000 0.247 111 V C 3.350 179.504 176.094 0.099 0.000 1.051 111 V CA 1.985 64.259 62.300 -0.043 0.000 1.036 111 V CB -1.008 30.717 31.823 -0.163 0.000 0.654 111 V HN 0.473 8.663 8.190 -0.000 0.000 0.451 112 A N 0.683 123.546 122.820 0.071 0.000 2.032 112 A HA -0.134 4.185 4.320 -0.001 0.000 0.221 112 A C 2.286 179.933 177.584 0.105 0.000 1.165 112 A CA 1.836 53.914 52.037 0.069 0.000 0.645 112 A CB -1.064 17.957 19.000 0.036 0.000 0.807 112 A HN 0.585 8.735 8.150 -0.000 0.000 0.453 113 G N -2.130 106.756 108.800 0.144 0.000 2.679 113 G HA2 0.058 4.017 3.960 -0.001 0.000 0.212 113 G HA3 0.058 4.017 3.960 -0.001 0.000 0.212 113 G C 0.532 175.490 174.900 0.096 0.000 1.137 113 G CA 0.021 45.180 45.100 0.100 0.000 0.787 113 G HN 0.463 8.753 8.290 -0.000 0.000 0.534 114 F N 1.824 121.756 119.950 -0.030 0.000 2.871 114 F HA 0.176 4.702 4.527 -0.002 0.000 0.317 114 F C 2.019 177.800 175.800 -0.032 0.000 1.193 114 F CA -0.527 57.455 58.000 -0.030 0.000 1.311 114 F CB -0.006 38.963 39.000 -0.052 0.000 1.380 114 F HN -0.043 8.257 8.300 -0.000 0.000 0.557 115 T N -0.291 114.315 114.554 0.087 0.000 2.592 115 T HA -0.290 4.059 4.350 -0.001 0.000 0.267 115 T C 1.968 176.687 174.700 0.032 0.000 1.060 115 T CA 1.938 64.065 62.100 0.045 0.000 1.167 115 T CB -0.141 68.734 68.868 0.012 0.000 0.863 115 T HN 0.381 8.621 8.240 -0.000 0.000 0.431 116 N N 1.030 119.741 118.700 0.019 0.000 2.120 116 N HA -0.045 4.695 4.740 -0.001 0.000 0.188 116 N C 2.203 177.722 175.510 0.014 0.000 1.024 116 N CA 1.252 54.306 53.050 0.007 0.000 0.852 116 N CB -0.633 37.851 38.487 -0.006 0.000 1.003 116 N HN 0.321 8.701 8.380 -0.000 0.000 0.424 117 S N 1.316 117.049 115.700 0.055 0.000 2.383 117 S HA 0.046 4.515 4.470 -0.001 0.000 0.227 117 S C 2.169 176.753 174.600 -0.026 0.000 1.026 117 S CA 0.511 58.735 58.200 0.039 0.000 0.981 117 S CB -0.239 63.036 63.200 0.125 0.000 0.818 117 S HN 0.235 8.545 8.310 -0.000 0.000 0.472 118 L N 1.108 122.332 121.223 0.002 0.000 2.046 118 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 118 L C 2.789 179.639 176.870 -0.032 0.000 1.077 118 L CA 1.378 56.203 54.840 -0.025 0.000 0.747 118 L CB -0.453 41.614 42.059 0.013 0.000 0.896 118 L HN 0.272 8.502 8.230 -0.000 0.000 0.432 119 R N 0.256 120.741 120.500 -0.024 0.000 2.081 119 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 119 R C 2.298 178.557 176.300 -0.069 0.000 1.131 119 R CA 1.495 57.572 56.100 -0.038 0.000 0.960 119 R CB -0.134 30.148 30.300 -0.029 0.000 0.856 119 R HN 0.289 8.559 8.270 -0.000 0.000 0.436 120 M N 0.337 119.893 119.600 -0.073 0.000 2.175 120 M HA -0.144 4.335 4.480 -0.001 0.000 0.264 120 M C 2.189 178.392 176.300 -0.162 0.000 1.063 120 M CA 1.467 56.702 55.300 -0.109 0.000 1.119 120 M CB -0.113 32.440 32.600 -0.077 0.000 1.377 120 M HN 0.184 8.474 8.290 -0.000 0.000 0.415 121 L N -0.396 120.756 121.223 -0.118 0.000 2.056 121 L HA -0.224 4.115 4.340 -0.001 0.000 0.207 121 L C 2.623 179.423 176.870 -0.118 0.000 1.078 121 L CA 1.329 56.121 54.840 -0.080 0.000 0.749 121 L CB -0.654 41.367 42.059 -0.064 0.000 0.901 121 L HN 0.399 8.629 8.230 -0.000 0.000 0.433 122 Q N -0.019 119.731 119.800 -0.083 0.000 2.170 122 Q HA -0.248 4.092 4.340 -0.001 0.000 0.203 122 Q C 1.997 177.918 176.000 -0.132 0.000 0.976 122 Q CA 1.441 57.205 55.803 -0.065 0.000 0.858 122 Q CB 0.109 28.827 28.738 -0.032 0.000 0.907 122 Q HN 0.565 8.835 8.270 -0.000 0.000 0.433 123 Q N -0.300 119.384 119.800 -0.194 0.000 2.451 123 Q HA 0.009 4.348 4.340 -0.001 0.000 0.206 123 Q C -0.318 175.449 176.000 -0.388 0.000 0.947 123 Q CA 0.303 55.970 55.803 -0.226 0.000 0.937 123 Q CB 0.472 29.102 28.738 -0.179 0.000 1.025 123 Q HN 0.203 8.473 8.270 -0.000 0.000 0.511 124 K N 0.176 120.181 120.400 -0.658 0.000 3.192 124 K HA -0.184 4.136 4.320 -0.001 0.000 0.278 124 K C -0.645 175.135 176.600 -1.366 0.000 1.164 124 K CA 0.449 55.900 56.287 -1.394 0.000 0.816 124 K CB -1.376 30.623 32.500 -0.834 0.000 1.256 124 K HN 0.221 8.471 8.250 -0.000 0.000 0.497 125 R N 0.489 120.510 120.500 -0.798 0.000 3.235 125 R HA 0.098 4.437 4.340 -0.001 0.000 0.232 125 R C 0.771 176.915 176.300 -0.260 0.000 1.475 125 R CA -0.301 55.538 56.100 -0.436 0.000 1.405 125 R CB -0.233 29.924 30.300 -0.239 0.000 1.266 125 R HN 0.276 8.546 8.270 -0.000 0.000 0.650 126 W N 0.644 121.939 121.300 -0.009 0.000 2.333 126 W HA -0.200 4.460 4.660 0.000 0.000 0.316 126 W C 1.234 177.759 176.519 0.009 0.000 1.215 126 W CA 0.521 57.868 57.345 0.004 0.000 1.278 126 W CB -0.097 29.376 29.460 0.022 0.000 1.154 126 W HN 0.359 8.539 8.180 -0.000 0.000 0.486 127 D N 0.123 120.652 120.400 0.216 0.000 2.144 127 D HA -0.137 4.503 4.640 -0.001 0.000 0.200 127 D C 1.836 178.182 176.300 0.077 0.000 0.978 127 D CA 1.449 55.527 54.000 0.130 0.000 0.833 127 D CB -0.468 40.388 40.800 0.094 0.000 0.961 127 D HN 0.297 8.667 8.370 -0.000 0.000 0.470 128 E N 0.589 120.813 120.200 0.040 0.000 2.077 128 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 128 E C 2.110 178.723 176.600 0.021 0.000 0.989 128 E CA 1.015 57.421 56.400 0.011 0.000 0.800 128 E CB -0.100 29.586 29.700 -0.023 0.000 0.746 128 E HN 0.210 8.570 8.360 -0.000 0.000 0.452 129 A N 1.660 124.498 122.820 0.031 0.000 1.933 129 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 129 A C 2.422 180.045 177.584 0.065 0.000 1.175 129 A CA 1.683 53.738 52.037 0.029 0.000 0.628 129 A CB -0.677 18.335 19.000 0.020 0.000 0.814 129 A HN 0.292 8.441 8.150 -0.000 0.000 0.444 130 A N -0.593 122.289 122.820 0.103 0.000 1.902 130 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 130 A C 2.245 179.860 177.584 0.052 0.000 1.181 130 A CA 1.858 53.963 52.037 0.113 0.000 0.623 130 A CB -0.949 18.128 19.000 0.128 0.000 0.818 130 A HN 0.391 8.541 8.150 -0.000 0.000 0.443 131 V N 1.073 121.003 119.914 0.027 0.000 2.295 131 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 131 V C 2.520 178.605 176.094 -0.014 0.000 1.049 131 V CA 2.133 64.425 62.300 -0.014 0.000 1.024 131 V CB -0.909 30.909 31.823 -0.008 0.000 0.648 131 V HN 0.745 8.935 8.190 -0.000 0.000 0.447 132 N N 0.204 118.916 118.700 0.020 0.000 2.120 132 N HA -0.143 4.596 4.740 -0.001 0.000 0.188 132 N C 1.916 177.487 175.510 0.102 0.000 1.024 132 N CA 1.466 54.539 53.050 0.038 0.000 0.852 132 N CB -0.093 38.416 38.487 0.038 0.000 1.003 132 N HN 0.425 8.805 8.380 -0.000 0.000 0.424 133 L N 0.883 122.205 121.223 0.165 0.000 2.079 133 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 133 L C 2.519 179.579 176.870 0.318 0.000 1.081 133 L CA 1.302 56.358 54.840 0.361 0.000 0.752 133 L CB -0.433 41.860 42.059 0.391 0.000 0.896 133 L HN 0.183 8.413 8.230 -0.000 0.000 0.433 134 A N -0.353 122.457 122.820 -0.017 0.000 2.121 134 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 134 A C 1.270 178.688 177.584 -0.276 0.000 1.154 134 A CA 0.858 52.595 52.037 -0.501 0.000 0.679 134 A CB -0.292 18.163 19.000 -0.908 0.000 0.795 134 A HN 0.305 8.455 8.150 -0.000 0.000 0.458 135 K N 1.670 122.040 120.400 -0.049 0.000 2.518 135 K HA 0.275 4.594 4.320 -0.001 0.000 0.244 135 K C -0.626 176.010 176.600 0.059 0.000 1.232 135 K CA 0.202 56.489 56.287 -0.000 0.000 1.189 135 K CB -0.009 32.483 32.500 -0.013 0.000 1.737 135 K HN 0.460 8.710 8.250 -0.000 0.000 0.333 136 S N -0.991 114.799 115.700 0.151 0.000 2.550 136 S HA 0.286 4.755 4.470 -0.001 0.000 0.270 136 S C 0.523 175.278 174.600 0.258 0.000 1.145 136 S CA -1.177 57.142 58.200 0.198 0.000 0.852 136 S CB 2.029 65.476 63.200 0.412 0.000 1.119 136 S HN 0.499 8.809 8.310 -0.000 0.000 0.465 137 R N -0.063 120.563 120.500 0.210 0.000 2.096 137 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 137 R C 1.787 178.268 176.300 0.303 0.000 1.127 137 R CA 1.959 58.182 56.100 0.205 0.000 0.968 137 R CB -0.439 29.957 30.300 0.161 0.000 0.861 137 R HN 0.795 9.065 8.270 -0.000 0.000 0.440 138 W N 0.663 122.097 121.300 0.223 0.000 2.317 138 W HA -0.312 4.348 4.660 0.000 0.000 0.318 138 W C 1.853 178.516 176.519 0.239 0.000 1.227 138 W CA 1.924 59.420 57.345 0.253 0.000 1.269 138 W CB -1.015 28.672 29.460 0.379 0.000 1.155 138 W HN 0.204 8.384 8.180 -0.000 0.000 0.484 139 Y N 1.435 121.752 120.300 0.029 0.000 2.242 139 Y HA -0.196 4.354 4.550 -0.001 0.000 0.291 139 Y C 2.135 177.953 175.900 -0.137 0.000 1.137 139 Y CA 2.637 60.575 58.100 -0.270 0.000 1.181 139 Y CB -0.856 37.537 38.460 -0.112 0.000 0.989 139 Y HN 0.024 8.304 8.280 -0.000 0.000 0.527 140 N N -0.655 118.109 118.700 0.107 0.000 2.216 140 N HA -0.164 4.575 4.740 -0.001 0.000 0.183 140 N C 1.665 177.136 175.510 -0.066 0.000 1.017 140 N CA 1.273 54.329 53.050 0.011 0.000 0.861 140 N CB -0.055 38.489 38.487 0.095 0.000 0.986 140 N HN 0.317 8.697 8.380 -0.000 0.000 0.428 141 Q N -0.397 119.392 119.800 -0.019 0.000 2.096 141 Q HA 0.039 4.378 4.340 -0.001 0.000 0.197 141 Q C 0.515 176.471 176.000 -0.073 0.000 0.964 141 Q CA 1.150 56.944 55.803 -0.016 0.000 0.838 141 Q CB -0.210 28.563 28.738 0.059 0.000 0.906 141 Q HN 0.433 8.703 8.270 -0.000 0.000 0.444 142 T N -1.827 112.642 114.554 -0.141 0.000 3.410 142 T HA 0.303 4.652 4.350 -0.001 0.000 0.328 142 T C -2.323 172.164 174.700 -0.354 0.000 1.567 142 T CA -1.592 60.406 62.100 -0.170 0.000 1.626 142 T CB 1.412 70.247 68.868 -0.054 0.000 0.939 142 T HN -0.094 8.146 8.240 -0.000 0.000 0.656 143 P HA -0.083 4.337 4.420 -0.000 0.000 0.217 143 P C 1.256 178.288 177.300 -0.446 0.000 1.150 143 P CA 1.042 63.755 63.100 -0.645 0.000 0.832 143 P CB 0.215 31.538 31.700 -0.628 0.000 0.787 144 N N -0.132 118.404 118.700 -0.273 0.000 2.142 144 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 144 N C 2.024 177.432 175.510 -0.170 0.000 1.023 144 N CA 0.898 53.833 53.050 -0.192 0.000 0.852 144 N CB -0.629 37.777 38.487 -0.135 0.000 0.998 144 N HN 0.199 8.579 8.380 -0.000 0.000 0.424 145 R N 0.943 121.354 120.500 -0.148 0.000 2.066 145 R HA 0.022 4.361 4.340 -0.001 0.000 0.232 145 R C 2.088 178.328 176.300 -0.100 0.000 1.131 145 R CA 1.286 57.346 56.100 -0.065 0.000 0.955 145 R CB -0.192 30.125 30.300 0.027 0.000 0.851 145 R HN 0.146 8.416 8.270 -0.000 0.000 0.432 146 A N 1.289 123.889 122.820 -0.366 0.000 1.908 146 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 146 A C 1.984 179.436 177.584 -0.221 0.000 1.181 146 A CA 1.731 53.348 52.037 -0.700 0.000 0.627 146 A CB -0.356 17.812 19.000 -1.387 0.000 0.818 146 A HN 0.359 8.509 8.150 -0.000 0.000 0.445 147 K N -0.633 119.686 120.400 -0.134 0.000 2.097 147 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 147 K C 2.293 178.889 176.600 -0.007 0.000 1.049 147 K CA 1.451 57.741 56.287 0.005 0.000 0.933 147 K CB -0.182 32.308 32.500 -0.016 0.000 0.717 147 K HN 0.421 8.671 8.250 -0.000 0.000 0.442 148 R N 0.376 120.831 120.500 -0.075 0.000 2.081 148 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 148 R C 2.306 178.641 176.300 0.059 0.000 1.131 148 R CA 1.235 57.252 56.100 -0.138 0.000 0.960 148 R CB -0.440 29.598 30.300 -0.437 0.000 0.856 148 R HN 0.016 8.286 8.270 -0.000 0.000 0.436 149 V N 1.448 121.463 119.914 0.168 0.000 2.307 149 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 149 V C 2.285 178.495 176.094 0.194 0.000 1.045 149 V CA 1.649 64.080 62.300 0.218 0.000 1.024 149 V CB -0.373 31.694 31.823 0.406 0.000 0.651 149 V HN 0.248 8.438 8.190 -0.000 0.000 0.449 150 I N 0.107 120.864 120.570 0.312 0.000 2.163 150 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 150 I C 2.535 178.786 176.117 0.222 0.000 1.085 150 I CA 2.025 63.539 61.300 0.355 0.000 1.347 150 I CB -0.659 37.504 38.000 0.271 0.000 1.044 150 I HN 0.305 8.515 8.210 -0.000 0.000 0.408 151 T N -0.169 114.456 114.554 0.118 0.000 2.833 151 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 151 T C 1.860 176.569 174.700 0.014 0.000 1.054 151 T CA 1.874 64.010 62.100 0.059 0.000 1.135 151 T CB -0.309 68.572 68.868 0.022 0.000 0.869 151 T HN 0.400 8.640 8.240 -0.000 0.000 0.466 152 T N 1.388 115.938 114.554 -0.008 0.000 2.777 152 T HA 0.025 4.375 4.350 -0.001 0.000 0.266 152 T C 1.585 176.152 174.700 -0.221 0.000 1.040 152 T CA 0.967 62.973 62.100 -0.157 0.000 1.141 152 T CB -0.493 68.255 68.868 -0.200 0.000 0.868 152 T HN 0.398 8.638 8.240 -0.000 0.000 0.444 153 F N 0.970 120.860 119.950 -0.099 0.000 2.146 153 F HA 0.003 4.529 4.527 -0.000 0.000 0.298 153 F C 2.835 178.501 175.800 -0.223 0.000 1.096 153 F CA 0.751 58.663 58.000 -0.147 0.000 1.275 153 F CB -0.084 38.934 39.000 0.031 0.000 1.008 153 F HN -0.049 8.251 8.300 -0.000 0.000 0.480 154 R N 0.127 120.695 120.500 0.113 0.000 2.073 154 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 154 R C 2.262 178.485 176.300 -0.128 0.000 1.134 154 R CA 2.116 58.253 56.100 0.062 0.000 0.952 154 R CB -0.477 29.883 30.300 0.099 0.000 0.850 154 R HN 0.357 8.627 8.270 -0.000 0.000 0.433 155 T N -4.342 110.116 114.554 -0.161 0.000 3.040 155 T HA 0.158 4.507 4.350 -0.001 0.000 0.252 155 T C 1.311 175.829 174.700 -0.303 0.000 1.064 155 T CA 0.649 62.636 62.100 -0.189 0.000 1.110 155 T CB 0.566 69.371 68.868 -0.106 0.000 0.921 155 T HN 0.413 8.653 8.240 -0.000 0.000 0.480 156 G N 1.732 110.290 108.800 -0.403 0.000 2.153 156 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.252 156 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.252 156 G C 0.254 174.911 174.900 -0.406 0.000 0.994 156 G CA 0.873 45.699 45.100 -0.457 0.000 0.698 156 G HN 1.260 9.550 8.290 -0.000 0.000 0.521 157 T N -4.609 109.732 114.554 -0.354 0.000 2.888 157 T HA 0.592 4.941 4.350 -0.001 0.000 0.288 157 T C 0.362 174.864 174.700 -0.329 0.000 1.063 157 T CA -0.484 61.432 62.100 -0.308 0.000 1.010 157 T CB 1.340 70.142 68.868 -0.109 0.000 1.214 157 T HN 0.303 8.543 8.240 -0.000 0.000 0.533 158 W N 0.314 121.615 121.300 0.002 0.000 3.325 158 W HA 0.263 4.923 4.660 -0.001 0.000 0.370 158 W C 0.936 177.516 176.519 0.101 0.000 1.169 158 W CA -0.577 56.805 57.345 0.062 0.000 1.874 158 W CB 0.002 29.480 29.460 0.030 0.000 1.076 158 W HN 0.717 8.897 8.180 -0.000 0.000 0.684 159 D N 1.019 121.543 120.400 0.208 0.000 2.133 159 D HA -0.239 4.401 4.640 -0.001 0.000 0.195 159 D C 2.218 178.589 176.300 0.118 0.000 0.997 159 D CA 1.853 55.938 54.000 0.141 0.000 0.840 159 D CB -0.635 40.203 40.800 0.065 0.000 0.947 159 D HN 0.216 8.586 8.370 -0.000 0.000 0.452 160 A N -0.374 122.501 122.820 0.093 0.000 2.125 160 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 160 A C 1.342 178.789 177.584 -0.228 0.000 1.156 160 A CA 0.939 52.923 52.037 -0.088 0.000 0.671 160 A CB -0.644 18.246 19.000 -0.184 0.000 0.794 160 A HN 0.316 8.466 8.150 -0.000 0.000 0.459 161 Y N -0.493 119.873 120.300 0.110 0.000 2.467 161 Y HA 0.241 4.790 4.550 -0.001 0.000 0.250 161 Y C 0.880 176.813 175.900 0.055 0.000 1.155 161 Y CA -0.106 58.048 58.100 0.090 0.000 1.249 161 Y CB 0.333 38.870 38.460 0.130 0.000 1.146 161 Y HN 0.153 8.433 8.280 -0.000 0.000 0.524 162 K N 0.000 120.498 120.400 0.163 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.347 56.287 0.100 0.000 0.838 162 K CB 0.000 32.561 32.500 0.101 0.000 1.064 162 K HN 0.000 8.250 8.250 -0.000 0.000 0.543