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 1iez_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNQTLLSSFG TPFERVENAL AALREGRGVM VLDDEDRENE GDMIFPAETM DATA SEQUENCE TVEQMALTIR HGSGIVCLCI TEDRRKQLDL PMMVENNTSA YGTGFTVTIE DATA SEQUENCE AAEGVTTGVS AADRITTVRA AIADGAKPSD LNRPGHVFPL RAQAGGVLTR DATA SEQUENCE GGHTEATIDL MTLAGFKPAG VLCELTNDDG TMARAPECIE FANKHNMALV DATA SEQUENCE TIEDLVAYRQ AHERKAS 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 4.427 4.480 -0.088 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.097 0.000 0.988 1 M CB 0.000 32.471 32.600 -0.215 0.000 1.302 2 N N 4.864 123.557 118.700 -0.012 0.000 3.250 2 N HA 0.184 4.940 4.740 0.026 0.000 0.307 2 N C -0.753 174.774 175.510 0.028 0.000 1.355 2 N CA -0.158 52.903 53.050 0.019 0.000 1.192 2 N CB 0.092 38.595 38.487 0.027 0.000 1.478 2 N HN 0.476 8.849 8.380 -0.011 0.000 0.543 3 Q N -2.072 117.737 119.800 0.015 0.000 2.376 3 Q HA 0.159 4.518 4.340 0.032 0.000 0.206 3 Q C 1.216 177.237 176.000 0.036 0.000 0.921 3 Q CA 1.631 57.448 55.803 0.023 0.000 0.911 3 Q CB 0.721 29.461 28.738 0.003 0.000 1.032 3 Q HN -0.602 7.595 8.270 -0.002 0.072 0.510 4 T N -1.054 113.534 114.554 0.057 0.000 3.163 4 T HA -0.219 4.124 4.350 -0.011 0.000 0.260 4 T C 0.775 175.609 174.700 0.223 0.000 1.156 4 T CA 1.897 64.051 62.100 0.091 0.000 1.072 4 T CB -0.570 68.390 68.868 0.154 0.000 0.937 4 T HN -0.161 8.112 8.240 0.055 0.000 0.528 5 L N -0.857 120.459 121.223 0.154 0.000 1.971 5 L HA -0.272 4.157 4.340 0.148 0.000 0.215 5 L C 0.706 177.659 176.870 0.138 0.000 1.072 5 L CA 3.121 58.043 54.840 0.137 0.000 0.758 5 L CB -0.730 41.371 42.059 0.070 0.000 0.889 5 L HN -0.517 7.700 8.230 0.104 0.075 0.433 6 L N -8.301 112.970 121.223 0.081 0.000 2.906 6 L HA 0.314 4.938 4.340 0.060 -0.249 0.255 6 L C 1.823 178.706 176.870 0.021 0.000 1.166 6 L CA -0.864 54.005 54.840 0.049 0.000 0.977 6 L CB 0.454 42.528 42.059 0.024 0.000 1.313 6 L HN -0.235 8.034 8.230 0.065 0.000 0.549 7 S N 1.063 116.767 115.700 0.007 0.000 2.370 7 S HA -0.053 4.401 4.470 -0.027 0.000 0.214 7 S C 0.823 175.348 174.600 -0.125 0.000 1.033 7 S CA 2.556 60.731 58.200 -0.042 0.000 0.941 7 S CB 0.437 63.616 63.200 -0.035 0.000 0.886 7 S HN -0.774 7.393 8.310 0.033 0.163 0.521 8 S N -0.214 115.333 115.700 -0.254 0.000 2.575 8 S HA -0.032 4.218 4.470 -0.367 0.000 0.215 8 S C -0.302 173.782 174.600 -0.861 0.000 0.966 8 S CA 1.155 59.026 58.200 -0.549 0.000 0.911 8 S CB -0.017 62.758 63.200 -0.709 0.000 0.780 8 S HN 0.131 8.319 8.310 -0.204 0.000 0.514 9 F N -0.235 119.700 119.950 -0.026 0.000 2.794 9 F HA 0.179 4.684 4.527 -0.037 0.000 0.353 9 F C -1.576 174.193 175.800 -0.052 0.000 1.371 9 F CA -1.076 56.901 58.000 -0.038 0.000 1.173 9 F CB 1.268 40.245 39.000 -0.039 0.000 1.693 9 F HN -1.008 7.244 8.300 -0.080 0.000 0.606 10 G N -0.265 108.577 108.800 0.071 0.000 2.182 10 G HA2 0.028 3.979 3.960 -0.015 0.000 0.293 10 G HA3 0.028 4.173 3.960 -0.001 -0.186 0.293 10 G C -1.707 173.186 174.900 -0.012 0.000 1.409 10 G CA 0.345 45.449 45.100 0.006 0.000 1.153 10 G HN -0.552 7.762 8.290 0.039 0.000 0.586 11 T N 2.288 116.828 114.554 -0.024 0.000 2.876 11 T HA 0.515 4.870 4.350 0.008 0.000 0.289 11 T C -1.367 173.306 174.700 -0.045 0.000 1.014 11 T CA -3.628 58.470 62.100 -0.003 0.000 0.986 11 T CB 1.794 70.681 68.868 0.032 0.000 1.021 11 T HN -0.482 7.695 8.240 -0.047 0.035 0.458 12 P HA -0.196 4.125 4.420 -0.164 0.000 0.215 12 P C -0.164 177.139 177.300 0.006 0.000 1.157 12 P CA 2.359 65.453 63.100 -0.010 0.000 0.874 12 P CB 0.163 31.958 31.700 0.159 0.000 0.790 13 F N -3.157 116.785 119.950 -0.013 0.000 2.343 13 F HA 0.076 4.732 4.527 0.216 0.000 0.286 13 F C 1.787 177.582 175.800 -0.009 0.000 1.057 13 F CA 1.726 59.768 58.000 0.070 0.000 1.365 13 F CB 0.304 39.376 39.000 0.120 0.000 1.114 13 F HN -0.580 7.889 8.300 0.283 0.001 0.545 14 E N -0.550 119.654 120.200 0.007 0.000 2.014 14 E HA -0.223 4.016 4.350 -0.185 0.000 0.190 14 E C 1.701 178.230 176.600 -0.118 0.000 0.980 14 E CA 3.275 59.622 56.400 -0.090 0.000 0.807 14 E CB -0.150 29.561 29.700 0.018 0.000 0.770 14 E HN 0.203 8.642 8.360 0.131 0.000 0.451 15 R N -2.423 118.039 120.500 -0.064 0.000 2.276 15 R HA -0.081 4.224 4.340 -0.060 0.000 0.196 15 R C 2.477 178.691 176.300 -0.144 0.000 0.961 15 R CA 1.200 57.269 56.100 -0.053 0.000 1.024 15 R CB -0.594 29.748 30.300 0.071 0.000 0.940 15 R HN 0.256 8.512 8.270 -0.022 0.000 0.480 16 V N 0.366 120.111 119.914 -0.282 0.000 2.878 16 V HA -0.239 3.716 4.120 -0.275 0.000 0.250 16 V C 0.629 176.444 176.094 -0.465 0.000 1.075 16 V CA 2.732 64.767 62.300 -0.442 0.000 1.096 16 V CB 0.100 31.467 31.823 -0.761 0.000 0.724 16 V HN 0.582 8.577 8.190 -0.283 0.025 0.467 17 E N 0.927 120.879 120.200 -0.415 0.000 2.047 17 E HA -0.320 3.927 4.350 -0.173 0.000 0.191 17 E C 1.838 178.326 176.600 -0.188 0.000 0.987 17 E CA 3.353 59.603 56.400 -0.250 0.000 0.799 17 E CB -0.274 29.264 29.700 -0.271 0.000 0.752 17 E HN -0.486 7.633 8.360 -0.402 0.000 0.449 18 N N -0.685 117.907 118.700 -0.180 0.000 2.244 18 N HA -0.254 4.409 4.740 -0.128 0.000 0.183 18 N C 2.052 177.489 175.510 -0.123 0.000 1.016 18 N CA 3.134 56.100 53.050 -0.140 0.000 0.866 18 N CB 0.112 38.516 38.487 -0.139 0.000 0.980 18 N HN -0.696 7.564 8.380 -0.200 0.000 0.430 19 A N 0.290 123.035 122.820 -0.125 0.000 2.072 19 A HA -0.006 4.271 4.320 -0.072 0.000 0.216 19 A C 1.624 179.154 177.584 -0.090 0.000 1.156 19 A CA 2.153 54.136 52.037 -0.090 0.000 0.701 19 A CB -0.519 18.438 19.000 -0.072 0.000 0.816 19 A HN -0.172 7.686 8.150 -0.151 0.201 0.458 20 L N 0.091 121.243 121.223 -0.118 0.000 1.990 20 L HA -0.399 3.907 4.340 -0.056 0.000 0.213 20 L C 2.121 178.937 176.870 -0.091 0.000 1.072 20 L CA 3.284 58.073 54.840 -0.085 0.000 0.755 20 L CB -1.226 40.789 42.059 -0.074 0.000 0.889 20 L HN 0.414 8.299 8.230 -0.156 0.252 0.432 21 A N -2.246 120.513 122.820 -0.101 0.000 1.855 21 A HA -0.444 3.798 4.320 -0.130 0.000 0.215 21 A C 1.495 179.033 177.584 -0.077 0.000 1.191 21 A CA 2.955 54.930 52.037 -0.103 0.000 0.613 21 A CB -0.805 18.139 19.000 -0.093 0.000 0.829 21 A HN -0.685 7.402 8.150 -0.105 0.000 0.442 22 A N -1.817 120.964 122.820 -0.066 0.000 1.903 22 A HA -0.264 4.031 4.320 -0.042 0.000 0.219 22 A C 2.070 179.639 177.584 -0.026 0.000 1.191 22 A CA 2.871 54.881 52.037 -0.045 0.000 0.638 22 A CB -0.335 18.637 19.000 -0.047 0.000 0.823 22 A HN -0.698 7.406 8.150 -0.076 0.000 0.451 23 L N -6.630 114.578 121.223 -0.025 0.000 2.477 23 L HA 0.117 4.458 4.340 0.002 0.000 0.220 23 L C 1.561 178.430 176.870 -0.003 0.000 1.106 23 L CA 1.604 56.440 54.840 -0.007 0.000 0.851 23 L CB -0.449 41.612 42.059 0.005 0.000 0.994 23 L HN 0.195 8.287 8.230 -0.037 0.116 0.462 24 R N 0.470 120.956 120.500 -0.022 0.000 2.211 24 R HA -0.356 4.036 4.340 0.088 0.000 0.240 24 R C 0.398 176.737 176.300 0.065 0.000 1.144 24 R CA 2.893 58.969 56.100 -0.040 0.000 0.992 24 R CB -0.400 29.754 30.300 -0.244 0.000 0.869 24 R HN 0.019 8.004 8.270 -0.052 0.253 0.462 25 E N -2.408 117.794 120.200 0.004 0.000 2.338 25 E HA 0.069 4.457 4.350 0.063 0.000 0.231 25 E C -0.429 176.148 176.600 -0.038 0.000 1.231 25 E CA -0.877 55.533 56.400 0.016 0.000 1.490 25 E CB 0.194 29.900 29.700 0.009 0.000 1.360 25 E HN -0.715 7.592 8.360 -0.019 0.042 0.435 26 G N -0.485 108.176 108.800 -0.232 0.000 2.321 26 G HA2 -0.363 2.817 3.960 -1.300 0.000 0.287 26 G HA3 -0.363 3.233 3.960 -0.607 0.000 0.287 26 G C -0.445 174.511 174.900 0.093 0.000 1.018 26 G CA 0.952 45.709 45.100 -0.572 0.000 0.855 26 G HN -0.104 7.979 8.290 -0.168 0.106 0.507 27 R N 0.094 120.624 120.500 0.050 0.000 2.363 27 R HA -0.123 4.298 4.340 0.134 0.000 0.236 27 R C -0.382 175.993 176.300 0.125 0.000 0.966 27 R CA -0.274 55.888 56.100 0.102 0.000 1.100 27 R CB 0.270 30.599 30.300 0.049 0.000 1.125 27 R HN -0.889 7.356 8.270 -0.012 0.018 0.514 28 G N -2.168 106.745 108.800 0.189 0.000 3.383 28 G HA2 -0.254 3.865 3.960 0.265 0.000 0.685 28 G HA3 -0.254 3.785 3.960 0.132 0.000 0.685 28 G C -2.453 172.515 174.900 0.113 0.000 1.104 28 G CA -0.620 44.588 45.100 0.180 0.000 0.957 28 G HN -0.193 8.112 8.290 0.228 0.121 0.461 29 V N 6.280 126.266 119.914 0.119 0.000 2.610 29 V HA 0.590 4.853 4.120 0.058 -0.108 0.298 29 V C -2.671 173.466 176.094 0.071 0.000 1.067 29 V CA -1.854 60.490 62.300 0.073 0.000 0.894 29 V CB 2.652 34.507 31.823 0.054 0.000 1.015 29 V HN -0.240 8.054 8.190 0.175 0.000 0.432 30 M N 8.706 128.338 119.600 0.052 0.000 2.537 30 M HA 0.500 5.211 4.480 0.048 -0.203 0.324 30 M C -2.394 173.928 176.300 0.037 0.000 1.187 30 M CA -1.892 53.433 55.300 0.043 0.000 0.993 30 M CB 3.328 35.948 32.600 0.033 0.000 1.666 30 M HN 0.509 8.722 8.290 0.046 0.105 0.461 31 V N 4.589 124.522 119.914 0.032 0.000 2.407 31 V HA 0.504 4.753 4.120 0.039 -0.106 0.291 31 V C -1.356 174.757 176.094 0.032 0.000 1.018 31 V CA -1.862 60.459 62.300 0.036 0.000 0.842 31 V CB 1.755 33.605 31.823 0.044 0.000 0.996 31 V HN 0.208 8.306 8.190 0.025 0.108 0.426 32 L N 5.520 126.766 121.223 0.040 0.000 2.334 32 L HA 0.642 5.006 4.340 0.040 0.000 0.272 32 L C -1.727 175.180 176.870 0.062 0.000 1.020 32 L CA -1.325 53.541 54.840 0.045 0.000 0.812 32 L CB 2.625 44.708 42.059 0.040 0.000 1.264 32 L HN 0.745 8.884 8.230 0.039 0.115 0.439 33 D N -1.598 118.848 120.400 0.077 0.000 2.614 33 D HA 0.165 4.851 4.640 0.076 0.000 0.264 33 D C -0.706 175.637 176.300 0.072 0.000 1.092 33 D CA -1.039 53.014 54.000 0.088 0.000 1.071 33 D CB 3.239 44.123 40.800 0.140 0.000 1.443 33 D HN -0.003 8.412 8.370 0.076 0.000 0.528 34 D N 1.210 121.648 120.400 0.063 0.000 2.540 34 D HA 0.297 4.965 4.640 0.045 0.000 0.251 34 D C -0.910 175.418 176.300 0.046 0.000 1.159 34 D CA 0.078 54.107 54.000 0.048 0.000 0.974 34 D CB -0.200 40.622 40.800 0.037 0.000 0.996 34 D HN -0.031 8.514 8.370 0.064 -0.137 0.512 35 E N 1.203 121.435 120.200 0.054 0.000 2.391 35 E HA 0.120 4.489 4.350 0.031 0.000 0.256 35 E C -0.786 175.841 176.600 0.046 0.000 0.975 35 E CA -0.529 55.898 56.400 0.045 0.000 0.881 35 E CB 1.708 31.439 29.700 0.052 0.000 1.728 35 E HN -0.459 7.939 8.360 0.063 0.000 0.446 36 D N 0.179 120.603 120.400 0.040 0.000 2.527 36 D HA -0.028 4.631 4.640 0.032 0.000 0.249 36 D C 0.440 176.771 176.300 0.052 0.000 1.029 36 D CA 1.033 55.054 54.000 0.036 0.000 0.951 36 D CB 0.620 41.432 40.800 0.019 0.000 1.093 36 D HN 0.141 8.531 8.370 0.033 0.000 0.464 37 R N -0.080 120.457 120.500 0.062 0.000 2.583 37 R HA -0.200 4.181 4.340 0.067 0.000 0.274 37 R C -0.771 175.609 176.300 0.133 0.000 0.998 37 R CA 0.920 57.075 56.100 0.091 0.000 1.081 37 R CB 0.290 30.653 30.300 0.105 0.000 0.940 37 R HN -0.106 8.193 8.270 0.048 0.000 0.413 38 E N 2.809 123.072 120.200 0.106 0.000 2.266 38 E HA 0.126 4.538 4.350 0.104 0.000 0.268 38 E C -1.299 175.339 176.600 0.064 0.000 0.879 38 E CA -0.513 55.940 56.400 0.087 0.000 0.762 38 E CB 1.854 31.590 29.700 0.059 0.000 1.199 38 E HN 0.320 8.730 8.360 0.083 0.000 0.422 39 N N 0.632 119.340 118.700 0.012 0.000 2.609 39 N HA -0.045 4.723 4.740 0.048 0.000 0.353 39 N C -1.616 173.869 175.510 -0.042 0.000 0.565 39 N CA 1.050 54.107 53.050 0.012 0.000 1.543 39 N CB 1.207 39.722 38.487 0.047 0.000 1.565 39 N HN 0.128 8.495 8.380 -0.022 0.000 1.799 40 E N 0.509 120.590 120.200 -0.198 0.000 2.502 40 E HA -0.112 4.337 4.350 -0.080 -0.147 0.261 40 E C -0.574 175.977 176.600 -0.081 0.000 0.974 40 E CA 1.842 58.140 56.400 -0.170 0.000 0.936 40 E CB 0.253 29.727 29.700 -0.376 0.000 0.926 40 E HN -0.010 8.114 8.360 -0.393 0.000 0.459 41 G N 2.726 111.512 108.800 -0.024 0.000 2.512 41 G HA2 -0.041 4.142 3.960 0.003 0.000 0.186 41 G HA3 -0.041 3.946 3.960 0.006 -0.024 0.186 41 G C -0.422 174.493 174.900 0.026 0.000 1.189 41 G CA 0.317 45.419 45.100 0.003 0.000 0.994 41 G HN -0.285 7.948 8.290 -0.012 0.049 0.506 42 D N 1.357 121.774 120.400 0.027 0.000 2.280 42 D HA -0.350 4.412 4.640 0.053 -0.091 0.206 42 D C 0.635 176.981 176.300 0.077 0.000 0.988 42 D CA 1.994 56.020 54.000 0.043 0.000 0.886 42 D CB -0.195 40.612 40.800 0.013 0.000 0.914 42 D HN -0.104 8.277 8.370 0.018 0.000 0.473 43 M N 0.149 119.784 119.600 0.059 0.000 3.310 43 M HA 0.161 4.985 4.480 0.115 -0.275 0.233 43 M C 0.100 176.488 176.300 0.146 0.000 1.267 43 M CA -1.592 53.759 55.300 0.084 0.000 1.301 43 M CB -0.485 32.116 32.600 0.000 0.000 1.186 43 M HN -0.734 7.576 8.290 0.036 0.002 0.515 44 I N 2.217 122.886 120.570 0.165 0.000 3.493 44 I HA -0.254 4.119 4.170 0.058 -0.169 0.311 44 I C -0.388 175.758 176.117 0.048 0.000 1.210 44 I CA 0.625 61.980 61.300 0.093 0.000 1.210 44 I CB -1.560 36.482 38.000 0.070 0.000 0.993 44 I HN -0.713 7.519 8.210 0.170 0.081 0.539 45 F N 1.284 121.158 119.950 -0.127 0.000 2.485 45 F HA -0.013 4.349 4.527 -0.275 0.000 0.327 45 F C -1.131 174.477 175.800 -0.321 0.000 1.203 45 F CA -1.079 56.784 58.000 -0.229 0.000 1.295 45 F CB -0.140 38.762 39.000 -0.163 0.000 1.191 45 F HN -0.757 7.633 8.300 0.402 0.152 0.588 46 P HA 0.108 4.416 4.420 -0.425 -0.143 0.271 46 P C -0.470 176.738 177.300 -0.153 0.000 1.220 46 P CA -0.416 62.437 63.100 -0.412 0.000 0.768 46 P CB -0.035 31.298 31.700 -0.610 0.000 0.848 47 A N 3.916 126.664 122.820 -0.120 0.000 2.216 47 A HA -0.174 4.096 4.320 -0.083 0.000 0.214 47 A C 0.261 177.809 177.584 -0.061 0.000 1.160 47 A CA 2.089 54.077 52.037 -0.082 0.000 0.725 47 A CB 0.089 19.044 19.000 -0.075 0.000 0.784 47 A HN 0.690 8.664 8.150 -0.129 0.098 0.472 48 E N -6.845 113.321 120.200 -0.057 0.000 2.473 48 E HA 0.074 4.408 4.350 -0.027 0.000 0.204 48 E C -0.650 175.939 176.600 -0.020 0.000 0.994 48 E CA 0.317 56.699 56.400 -0.031 0.000 0.945 48 E CB 1.449 31.138 29.700 -0.019 0.000 0.990 48 E HN -0.002 8.236 8.360 -0.081 0.074 0.493 49 T N 1.515 116.056 114.554 -0.022 0.000 3.630 49 T HA 0.301 4.659 4.350 0.013 0.000 0.238 49 T C -1.379 173.358 174.700 0.061 0.000 1.195 49 T CA -0.692 61.417 62.100 0.015 0.000 1.433 49 T CB 0.667 69.545 68.868 0.017 0.000 0.940 49 T HN -0.635 7.471 8.240 -0.049 0.105 0.641 50 M N 3.981 123.594 119.600 0.021 0.000 2.982 50 M HA -0.182 4.339 4.480 0.068 0.000 0.293 50 M C -0.192 176.079 176.300 -0.048 0.000 1.611 50 M CA 1.191 56.490 55.300 -0.001 0.000 1.576 50 M CB -1.261 31.302 32.600 -0.061 0.000 1.555 50 M HN -0.063 8.222 8.290 -0.007 0.000 0.485 51 T N 3.450 118.011 114.554 0.012 0.000 2.680 51 T HA -0.102 4.248 4.350 0.000 0.000 0.314 51 T C 0.885 175.443 174.700 -0.236 0.000 1.045 51 T CA -0.404 61.671 62.100 -0.041 0.000 1.025 51 T CB 0.554 69.544 68.868 0.203 0.000 1.000 51 T HN -0.088 8.305 8.240 0.274 0.012 0.535 52 V N 0.354 120.176 119.914 -0.154 0.000 3.623 52 V HA -0.157 3.848 4.120 -0.190 0.000 0.271 52 V C 0.978 176.945 176.094 -0.212 0.000 1.248 52 V CA 2.009 64.206 62.300 -0.171 0.000 1.156 52 V CB 0.100 31.867 31.823 -0.093 0.000 0.870 52 V HN 0.151 8.295 8.190 -0.077 0.000 0.453 53 E N -0.086 119.967 120.200 -0.245 0.000 2.130 53 E HA -0.421 3.880 4.350 -0.081 0.000 0.196 53 E C 1.525 177.956 176.600 -0.283 0.000 0.998 53 E CA 3.736 60.027 56.400 -0.183 0.000 0.806 53 E CB -0.592 29.097 29.700 -0.017 0.000 0.738 53 E HN 0.380 8.541 8.360 -0.224 0.065 0.459 54 Q N -2.810 116.663 119.800 -0.544 0.000 2.163 54 Q HA -0.119 4.061 4.340 -0.266 0.000 0.198 54 Q C 2.027 177.875 176.000 -0.253 0.000 0.954 54 Q CA 1.867 57.430 55.803 -0.400 0.000 0.851 54 Q CB -0.157 28.233 28.738 -0.581 0.000 0.928 54 Q HN -0.539 7.221 8.270 -0.835 0.009 0.459 55 M N -0.541 118.907 119.600 -0.254 0.000 2.149 55 M HA -0.373 4.021 4.480 -0.144 0.000 0.261 55 M C 2.212 178.432 176.300 -0.133 0.000 1.064 55 M CA 1.996 57.197 55.300 -0.165 0.000 1.102 55 M CB -1.321 31.188 32.600 -0.151 0.000 1.369 55 M HN -0.510 7.513 8.290 -0.327 0.072 0.408 56 A N -0.546 122.195 122.820 -0.132 0.000 1.865 56 A HA -0.275 3.988 4.320 -0.095 0.000 0.217 56 A C 1.874 179.390 177.584 -0.113 0.000 1.191 56 A CA 3.131 55.106 52.037 -0.105 0.000 0.623 56 A CB -1.017 17.933 19.000 -0.085 0.000 0.826 56 A HN 0.688 8.627 8.150 -0.152 0.120 0.444 57 L N -4.403 116.752 121.223 -0.113 0.000 2.265 57 L HA -0.312 3.957 4.340 -0.118 0.000 0.215 57 L C 1.774 178.572 176.870 -0.120 0.000 1.117 57 L CA 2.306 57.077 54.840 -0.115 0.000 0.782 57 L CB -0.100 41.899 42.059 -0.099 0.000 0.914 57 L HN -0.762 7.397 8.230 -0.118 0.000 0.441 58 T N 0.555 115.042 114.554 -0.112 0.000 3.054 58 T HA -0.106 4.205 4.350 -0.067 -0.001 0.259 58 T C 1.900 176.548 174.700 -0.086 0.000 1.092 58 T CA 4.346 66.394 62.100 -0.086 0.000 1.121 58 T CB 0.267 69.084 68.868 -0.085 0.000 0.912 58 T HN 0.055 8.052 8.240 -0.122 0.170 0.489 59 I N 1.171 121.677 120.570 -0.106 0.000 2.761 59 I HA -0.304 3.819 4.170 -0.080 0.000 0.261 59 I C 1.141 177.172 176.117 -0.143 0.000 1.198 59 I CA 3.154 64.392 61.300 -0.102 0.000 1.482 59 I CB -0.180 37.763 38.000 -0.096 0.000 1.100 59 I HN 0.583 8.519 8.210 -0.114 0.206 0.445 60 R N -0.635 119.731 120.500 -0.225 0.000 2.056 60 R HA -0.002 4.117 4.340 -0.367 0.000 0.215 60 R C 0.890 176.862 176.300 -0.545 0.000 1.205 60 R CA 1.910 57.733 56.100 -0.462 0.000 1.020 60 R CB 1.722 31.673 30.300 -0.582 0.000 0.911 60 R HN -0.674 7.445 8.270 -0.200 0.030 0.451 61 H N -2.940 116.118 119.070 -0.021 0.000 2.587 61 H HA 0.288 4.892 4.556 0.080 0.000 0.245 61 H C -1.512 173.802 175.328 -0.024 0.000 1.238 61 H CA -1.470 54.591 56.048 0.022 0.000 0.963 61 H CB 0.692 30.473 29.762 0.032 0.000 1.904 61 H HN -0.528 7.594 8.280 -0.264 0.000 0.584 62 G N -2.077 106.746 108.800 0.039 0.000 2.663 62 G HA2 0.270 4.252 3.960 0.042 0.000 0.299 62 G HA3 0.270 4.220 3.960 -0.016 0.000 0.299 62 G C -2.249 172.657 174.900 0.010 0.000 1.372 62 G CA -0.160 44.950 45.100 0.017 0.000 0.781 62 G HN -0.777 7.512 8.290 -0.002 0.000 0.491 63 S N -2.483 113.225 115.700 0.013 0.000 2.745 63 S HA 0.258 4.732 4.470 0.007 0.000 0.306 63 S C -1.096 173.512 174.600 0.013 0.000 1.137 63 S CA -2.090 56.121 58.200 0.018 0.000 0.900 63 S CB 2.431 65.657 63.200 0.043 0.000 1.176 63 S HN -0.132 8.187 8.310 0.016 0.000 0.520 64 G N 0.263 109.076 108.800 0.023 0.000 4.477 64 G HA2 0.233 4.190 3.960 -0.006 0.000 0.319 64 G HA3 0.233 4.189 3.960 -0.007 0.000 0.319 64 G C -1.142 173.817 174.900 0.098 0.000 1.391 64 G CA -0.451 44.660 45.100 0.019 0.000 1.261 64 G HN 0.137 8.445 8.290 0.029 0.000 0.556 65 I N 3.713 124.374 120.570 0.151 0.000 2.698 65 I HA 0.301 4.753 4.170 0.471 0.000 0.276 65 I C -1.684 174.675 176.117 0.402 0.000 1.166 65 I CA -2.318 59.200 61.300 0.362 0.000 1.101 65 I CB 0.312 38.489 38.000 0.296 0.000 1.305 65 I HN -0.156 8.061 8.210 0.105 0.056 0.526 66 V N -0.851 119.157 119.914 0.158 0.000 2.713 66 V HA 0.269 4.580 4.120 0.126 -0.116 0.307 66 V C -1.172 174.805 176.094 -0.194 0.000 1.052 66 V CA -3.206 59.111 62.300 0.028 0.000 0.967 66 V CB 1.683 33.455 31.823 -0.086 0.000 1.019 66 V HN -0.325 7.863 8.190 -0.004 0.000 0.459 67 C N 2.646 121.970 119.300 0.040 0.000 2.566 67 C HA -0.121 4.492 4.460 0.255 0.000 0.393 67 C C -0.317 174.572 174.990 -0.168 0.000 1.309 67 C CA 0.102 59.152 59.018 0.052 0.000 1.801 67 C CB -0.179 27.637 27.740 0.126 0.000 2.493 67 C HN 0.228 8.406 8.230 0.075 0.097 0.575 68 L N 9.309 130.353 121.223 -0.297 0.000 2.290 68 L HA 0.497 4.955 4.340 -0.192 -0.233 0.284 68 L C -0.516 176.299 176.870 -0.093 0.000 1.078 68 L CA -0.741 53.972 54.840 -0.212 0.000 0.815 68 L CB 0.534 42.427 42.059 -0.276 0.000 1.162 68 L HN -0.052 7.928 8.230 -0.416 0.000 0.435 69 C N 4.168 123.431 119.300 -0.062 0.000 2.415 69 C HA 0.077 4.532 4.460 -0.008 0.000 0.369 69 C C -1.148 173.828 174.990 -0.023 0.000 1.279 69 C CA -0.811 58.193 59.018 -0.023 0.000 1.886 69 C CB -1.073 26.664 27.740 -0.006 0.000 2.468 69 C HN 1.041 9.173 8.230 -0.072 0.055 0.553 70 I N 5.133 125.694 120.570 -0.015 0.000 2.534 70 I HA 0.357 4.520 4.170 -0.011 0.000 0.288 70 I C -2.361 173.754 176.117 -0.003 0.000 1.077 70 I CA -1.279 60.014 61.300 -0.012 0.000 1.051 70 I CB 4.438 42.426 38.000 -0.021 0.000 1.234 70 I HN -0.251 7.953 8.210 -0.010 0.000 0.425 71 T N 8.179 122.734 114.554 0.002 0.000 2.874 71 T HA 0.456 4.972 4.350 0.007 -0.161 0.281 71 T C 1.268 175.970 174.700 0.003 0.000 0.994 71 T CA -2.071 60.032 62.100 0.006 0.000 1.015 71 T CB 1.162 70.035 68.868 0.009 0.000 1.028 71 T HN 0.576 8.818 8.240 0.002 0.000 0.523 72 E N 2.594 122.797 120.200 0.004 0.000 2.273 72 E HA -0.448 3.903 4.350 0.002 0.000 0.198 72 E C 1.070 177.672 176.600 0.003 0.000 1.002 72 E CA 3.710 60.111 56.400 0.003 0.000 0.828 72 E CB -0.604 29.099 29.700 0.004 0.000 0.747 72 E HN 0.729 9.092 8.360 0.005 0.000 0.491 73 D N -1.404 118.999 120.400 0.004 0.000 2.240 73 D HA -0.113 4.530 4.640 0.004 0.000 0.206 73 D C 1.566 177.869 176.300 0.004 0.000 0.963 73 D CA 2.796 56.799 54.000 0.004 0.000 0.863 73 D CB 0.243 41.046 40.800 0.005 0.000 0.973 73 D HN 0.057 8.386 8.370 0.005 0.044 0.501 74 R N -0.510 119.992 120.500 0.003 0.000 2.073 74 R HA -0.254 4.088 4.340 0.003 0.000 0.234 74 R C 2.527 178.827 176.300 0.000 0.000 1.134 74 R CA 3.412 59.513 56.100 0.002 0.000 0.952 74 R CB 0.043 30.343 30.300 -0.000 0.000 0.850 74 R HN -0.275 7.891 8.270 0.004 0.107 0.433 75 R N -3.373 117.127 120.500 -0.000 0.000 2.115 75 R HA -0.167 4.173 4.340 -0.000 0.000 0.226 75 R C 1.842 178.144 176.300 0.003 0.000 1.100 75 R CA 2.373 58.473 56.100 0.000 0.000 0.980 75 R CB -1.105 29.195 30.300 -0.000 0.000 0.875 75 R HN -0.323 7.946 8.270 -0.001 0.000 0.445 76 K N 0.299 120.701 120.400 0.003 0.000 1.977 76 K HA -0.428 3.894 4.320 0.004 0.000 0.218 76 K C 2.139 178.741 176.600 0.004 0.000 1.051 76 K CA 3.081 59.371 56.287 0.004 0.000 0.953 76 K CB -0.397 32.105 32.500 0.004 0.000 0.727 76 K HN -0.615 7.551 8.250 0.003 0.086 0.445 77 Q N -2.210 117.592 119.800 0.004 0.000 2.217 77 Q HA -0.292 4.050 4.340 0.004 0.000 0.209 77 Q C 1.707 177.710 176.000 0.004 0.000 0.988 77 Q CA 2.741 58.546 55.803 0.004 0.000 0.878 77 Q CB 0.098 28.838 28.738 0.004 0.000 0.909 77 Q HN -0.269 8.003 8.270 0.004 0.000 0.424 78 L N -2.413 118.812 121.223 0.004 0.000 3.001 78 L HA 0.100 4.444 4.340 0.004 -0.001 0.234 78 L C -1.021 175.853 176.870 0.005 0.000 1.321 78 L CA -1.107 53.735 54.840 0.004 0.000 1.138 78 L CB 0.182 42.242 42.059 0.002 0.000 1.503 78 L HN -0.752 7.337 8.230 0.003 0.142 0.487 79 D N 1.249 121.653 120.400 0.006 0.000 5.015 79 D HA -0.326 4.386 4.640 0.006 -0.068 0.263 79 D C -1.436 174.869 176.300 0.008 0.000 1.515 79 D CA 1.831 55.835 54.000 0.006 0.000 1.364 79 D CB -0.461 40.343 40.800 0.006 0.000 1.351 79 D HN -0.109 8.097 8.370 0.005 0.167 0.750 80 L N 3.255 124.483 121.223 0.009 0.000 2.620 80 L HA 0.423 4.770 4.340 0.012 0.000 0.261 80 L C -2.685 174.193 176.870 0.013 0.000 0.978 80 L CA -2.528 52.319 54.840 0.011 0.000 0.897 80 L CB 3.403 45.470 42.059 0.012 0.000 1.207 80 L HN -0.853 7.373 8.230 0.007 0.009 0.425 81 P HA 0.334 4.763 4.420 0.014 0.000 0.241 81 P C -1.450 175.862 177.300 0.020 0.000 1.696 81 P CA -0.683 62.426 63.100 0.015 0.000 1.175 81 P CB -0.096 31.611 31.700 0.012 0.000 1.551 82 M N 3.448 123.064 119.600 0.027 0.000 3.179 82 M HA 0.111 4.608 4.480 0.027 0.000 0.267 82 M C -0.516 175.810 176.300 0.043 0.000 1.212 82 M CA -0.934 54.386 55.300 0.033 0.000 1.105 82 M CB 0.264 32.886 32.600 0.037 0.000 1.211 82 M HN 0.217 8.523 8.290 0.028 0.000 0.541 83 M N 2.358 121.980 119.600 0.037 0.000 2.323 83 M HA -0.286 4.224 4.480 0.050 0.000 0.386 83 M C -0.732 175.601 176.300 0.055 0.000 1.525 83 M CA 0.621 55.947 55.300 0.044 0.000 0.914 83 M CB 0.439 33.057 32.600 0.031 0.000 2.042 83 M HN -0.237 7.986 8.290 0.028 0.084 0.483 84 V N 3.224 123.187 119.914 0.082 0.000 2.370 84 V HA 0.077 4.232 4.120 0.059 0.000 0.257 84 V C -1.056 175.073 176.094 0.059 0.000 1.064 84 V CA -0.971 61.376 62.300 0.078 0.000 0.975 84 V CB -0.639 31.258 31.823 0.124 0.000 1.067 84 V HN 0.001 8.254 8.190 0.104 0.000 0.485 85 E N 4.818 125.039 120.200 0.035 0.000 2.411 85 E HA 0.040 4.404 4.350 0.022 0.000 0.228 85 E C -0.535 176.070 176.600 0.008 0.000 1.169 85 E CA -1.677 54.734 56.400 0.020 0.000 1.421 85 E CB -0.552 29.155 29.700 0.012 0.000 1.333 85 E HN -0.063 8.315 8.360 0.031 0.000 0.434 86 N N 2.560 121.268 118.700 0.013 0.000 2.484 86 N HA -0.232 4.508 4.740 -0.001 0.000 0.295 86 N C -1.058 174.444 175.510 -0.013 0.000 1.240 86 N CA -0.071 52.980 53.050 0.001 0.000 1.085 86 N CB -1.637 36.852 38.487 0.005 0.000 1.465 86 N HN 0.159 8.466 8.380 0.027 0.090 0.496 87 N N 3.593 122.279 118.700 -0.023 0.000 2.315 87 N HA -0.358 4.344 4.740 -0.064 0.000 0.270 87 N C 0.995 176.474 175.510 -0.051 0.000 1.329 87 N CA 2.223 55.245 53.050 -0.046 0.000 0.860 87 N CB 0.537 39.001 38.487 -0.037 0.000 1.095 87 N HN 0.024 8.374 8.380 -0.016 0.020 0.487 88 T N 5.294 119.795 114.554 -0.089 0.000 12.892 88 T HA -0.534 3.736 4.350 -0.133 0.000 0.418 88 T C 0.635 175.336 174.700 0.001 0.000 1.450 88 T CA 2.507 64.565 62.100 -0.069 0.000 2.382 88 T CB -1.629 67.215 68.868 -0.041 0.000 2.816 88 T HN 0.700 8.859 8.240 -0.134 0.000 0.702 89 S N 3.066 118.767 115.700 0.002 0.000 2.420 89 S HA -0.300 4.183 4.470 0.020 0.000 0.237 89 S C -0.923 173.697 174.600 0.033 0.000 1.023 89 S CA 2.568 60.777 58.200 0.015 0.000 0.991 89 S CB 0.527 63.726 63.200 -0.001 0.000 0.792 89 S HN -0.011 8.210 8.310 -0.011 0.083 0.488 90 A N -1.206 121.637 122.820 0.039 0.000 2.408 90 A HA 0.246 4.624 4.320 0.096 0.000 0.295 90 A C -1.615 176.031 177.584 0.103 0.000 1.040 90 A CA -0.556 51.526 52.037 0.075 0.000 0.707 90 A CB 1.725 20.746 19.000 0.036 0.000 1.235 90 A HN -0.178 7.936 8.150 0.010 0.042 0.418 91 Y N 5.069 125.368 120.300 -0.001 0.000 2.790 91 Y HA -0.290 4.263 4.550 0.005 0.000 0.348 91 Y C 0.564 176.476 175.900 0.020 0.000 1.183 91 Y CA -0.149 57.955 58.100 0.007 0.000 2.002 91 Y CB -1.535 36.928 38.460 0.005 0.000 2.086 91 Y HN 0.551 9.048 8.280 0.363 0.000 0.412 92 G N 3.122 111.948 108.800 0.043 0.000 2.341 92 G HA2 -0.453 3.525 3.960 0.031 0.000 0.292 92 G HA3 -0.453 3.528 3.960 0.035 0.000 0.292 92 G C 0.506 175.467 174.900 0.102 0.000 1.021 92 G CA 0.755 45.886 45.100 0.050 0.000 0.905 92 G HN 0.234 8.463 8.290 -0.014 0.052 0.508 93 T N -0.173 114.460 114.554 0.131 0.000 2.946 93 T HA -0.363 4.095 4.350 0.181 0.000 0.271 93 T C 1.190 176.010 174.700 0.201 0.000 1.104 93 T CA 1.779 63.990 62.100 0.185 0.000 1.114 93 T CB -0.203 68.777 68.868 0.187 0.000 0.867 93 T HN -0.215 8.085 8.240 0.117 0.010 0.513 94 G N 0.200 109.087 108.800 0.144 0.000 2.309 94 G HA2 -0.427 3.585 3.960 0.088 0.000 0.286 94 G HA3 -0.427 3.577 3.960 0.075 0.000 0.286 94 G C -0.868 174.110 174.900 0.131 0.000 1.002 94 G CA 0.764 45.928 45.100 0.107 0.000 0.786 94 G HN -0.187 8.119 8.290 0.118 0.054 0.511 95 F N -0.261 119.706 119.950 0.030 0.000 2.495 95 F HA -0.224 4.331 4.527 0.047 0.000 0.370 95 F C -0.169 175.658 175.800 0.044 0.000 1.117 95 F CA 0.232 58.254 58.000 0.036 0.000 1.060 95 F CB -0.191 38.820 39.000 0.017 0.000 1.065 95 F HN -0.260 8.212 8.300 0.360 0.045 0.571 96 T N 9.666 124.160 114.554 -0.100 0.000 3.213 96 T HA -0.309 4.051 4.350 0.018 0.000 0.235 96 T C -0.714 173.999 174.700 0.022 0.000 0.979 96 T CA 0.780 62.860 62.100 -0.033 0.000 1.308 96 T CB -1.359 67.463 68.868 -0.077 0.000 1.040 96 T HN 0.126 8.218 8.240 -0.246 0.000 0.664 97 V N 3.545 123.532 119.914 0.122 0.000 3.099 97 V HA -0.342 3.951 4.120 0.288 0.000 0.283 97 V C -0.436 175.730 176.094 0.121 0.000 1.363 97 V CA 1.190 63.593 62.300 0.171 0.000 1.422 97 V CB 1.388 33.281 31.823 0.117 0.000 0.944 97 V HN -0.010 8.239 8.190 0.130 0.019 0.527 98 T N 1.344 115.987 114.554 0.147 0.000 2.652 98 T HA 0.296 4.864 4.350 0.103 -0.157 0.319 98 T C -0.748 173.986 174.700 0.058 0.000 1.029 98 T CA -0.237 61.928 62.100 0.109 0.000 0.990 98 T CB 1.444 70.391 68.868 0.131 0.000 1.098 98 T HN -0.246 8.104 8.240 0.184 0.000 0.520 99 I N -8.829 111.766 120.570 0.041 0.000 2.644 99 I HA 0.309 4.496 4.170 0.029 0.000 0.291 99 I C -2.236 173.898 176.117 0.029 0.000 1.180 99 I CA -1.260 60.056 61.300 0.028 0.000 1.040 99 I CB 3.253 41.261 38.000 0.015 0.000 1.255 99 I HN -0.397 7.837 8.210 0.040 0.000 0.422 100 E N 5.674 125.893 120.200 0.032 0.000 2.156 100 E HA 0.174 4.552 4.350 0.047 0.000 0.279 100 E C -0.458 176.158 176.600 0.026 0.000 0.965 100 E CA -1.888 54.535 56.400 0.039 0.000 0.789 100 E CB 2.534 32.264 29.700 0.050 0.000 1.098 100 E HN 0.321 8.661 8.360 0.029 0.038 0.397 101 A N 6.937 129.769 122.820 0.021 0.000 2.517 101 A HA -0.165 4.160 4.320 0.009 0.000 0.284 101 A C -0.577 177.016 177.584 0.014 0.000 1.195 101 A CA 0.860 52.904 52.037 0.012 0.000 0.873 101 A CB -0.572 18.432 19.000 0.007 0.000 1.055 101 A HN 0.827 8.991 8.150 0.024 0.000 0.538 102 A N 2.646 125.474 122.820 0.013 0.000 2.238 102 A HA -0.074 4.256 4.320 0.015 0.000 0.208 102 A C 0.495 178.085 177.584 0.010 0.000 1.177 102 A CA 1.049 53.094 52.037 0.013 0.000 0.804 102 A CB -0.189 18.819 19.000 0.013 0.000 0.823 102 A HN 0.724 8.767 8.150 0.012 0.115 0.482 103 E N -2.182 118.022 120.200 0.008 0.000 2.403 103 E HA -0.105 4.249 4.350 0.006 0.000 0.187 103 E C -0.245 176.358 176.600 0.005 0.000 1.073 103 E CA -0.510 55.893 56.400 0.006 0.000 0.888 103 E CB -0.179 29.524 29.700 0.005 0.000 1.035 103 E HN -0.018 8.261 8.360 0.008 0.085 0.471 104 G N -3.530 105.273 108.800 0.006 0.000 2.165 104 G HA2 -0.174 3.789 3.960 0.005 0.000 0.144 104 G HA3 -0.174 3.788 3.960 0.003 0.000 0.144 104 G C -1.719 173.183 174.900 0.003 0.000 1.049 104 G CA -0.316 44.787 45.100 0.004 0.000 0.741 104 G HN -0.631 7.564 8.290 0.008 0.100 0.493 105 V N 0.159 120.077 119.914 0.006 0.000 2.525 105 V HA 0.268 4.388 4.120 0.001 0.000 0.299 105 V C -1.346 174.756 176.094 0.013 0.000 1.034 105 V CA -0.881 61.422 62.300 0.006 0.000 0.863 105 V CB 2.160 33.986 31.823 0.005 0.000 0.999 105 V HN -0.578 7.617 8.190 0.009 0.000 0.423 106 T N 3.023 117.584 114.554 0.011 0.000 3.954 106 T HA 0.264 4.635 4.350 0.035 0.000 0.226 106 T C -0.392 174.316 174.700 0.012 0.000 1.049 106 T CA -0.022 62.091 62.100 0.021 0.000 1.481 106 T CB 0.111 68.991 68.868 0.019 0.000 0.853 106 T HN 0.320 8.563 8.240 0.004 0.000 0.632 107 T N 1.772 116.326 114.554 -0.000 0.000 3.098 107 T HA 0.052 4.384 4.350 -0.029 0.000 0.256 107 T C 1.452 176.094 174.700 -0.096 0.000 0.921 107 T CA 0.108 62.186 62.100 -0.036 0.000 0.916 107 T CB 1.274 70.118 68.868 -0.040 0.000 1.246 107 T HN -0.626 7.617 8.240 0.005 0.000 0.511 108 G N 3.079 111.840 108.800 -0.065 0.000 2.435 108 G HA2 -0.302 3.664 3.960 0.010 0.000 0.245 108 G HA3 -0.302 3.483 3.960 -0.292 0.000 0.245 108 G C -0.956 173.850 174.900 -0.157 0.000 1.073 108 G CA 1.771 46.802 45.100 -0.115 0.000 0.638 108 G HN 0.121 8.398 8.290 -0.021 0.000 0.521 109 V N -2.449 117.366 119.914 -0.166 0.000 2.562 109 V HA 0.238 4.301 4.120 -0.095 0.000 0.274 109 V C -1.195 174.848 176.094 -0.084 0.000 1.075 109 V CA -1.271 60.958 62.300 -0.118 0.000 1.204 109 V CB -0.137 31.603 31.823 -0.137 0.000 1.478 109 V HN -0.530 7.434 8.190 -0.165 0.127 0.622 110 S N 2.092 117.751 115.700 -0.069 0.000 2.272 110 S HA 0.160 4.598 4.470 -0.054 0.000 0.207 110 S C 0.438 175.006 174.600 -0.053 0.000 1.336 110 S CA -0.822 57.345 58.200 -0.055 0.000 1.259 110 S CB 0.349 63.522 63.200 -0.045 0.000 1.130 110 S HN -0.058 8.211 8.310 -0.067 0.000 0.444 111 A N 2.344 125.126 122.820 -0.063 0.000 2.082 111 A HA -0.470 3.804 4.320 -0.077 0.000 0.224 111 A C 0.969 178.518 177.584 -0.058 0.000 1.179 111 A CA 3.198 55.193 52.037 -0.071 0.000 0.670 111 A CB -0.314 18.636 19.000 -0.084 0.000 0.817 111 A HN 0.529 8.640 8.150 -0.066 0.000 0.475 112 A N -3.008 119.783 122.820 -0.048 0.000 1.849 112 A HA -0.248 4.050 4.320 -0.037 0.000 0.214 112 A C 0.925 178.491 177.584 -0.029 0.000 1.269 112 A CA 2.263 54.278 52.037 -0.037 0.000 0.605 112 A CB -0.318 18.662 19.000 -0.033 0.000 0.937 112 A HN -0.092 7.981 8.150 -0.048 0.048 0.461 113 D N -1.591 118.793 120.400 -0.027 0.000 2.310 113 D HA -0.223 4.407 4.640 -0.017 0.000 0.212 113 D C 2.480 178.767 176.300 -0.021 0.000 0.965 113 D CA 2.826 56.814 54.000 -0.021 0.000 0.879 113 D CB -0.436 40.353 40.800 -0.019 0.000 0.921 113 D HN -0.010 8.343 8.370 -0.029 0.000 0.510 114 R N -0.057 120.426 120.500 -0.028 0.000 2.075 114 R HA 0.045 4.373 4.340 -0.020 0.000 0.220 114 R C 1.503 177.787 176.300 -0.027 0.000 1.118 114 R CA 2.976 59.059 56.100 -0.027 0.000 0.986 114 R CB 0.754 31.032 30.300 -0.036 0.000 0.884 114 R HN 0.550 8.647 8.270 -0.034 0.153 0.439 115 I N -2.429 118.120 120.570 -0.034 0.000 2.916 115 I HA -0.249 3.902 4.170 -0.032 0.000 0.267 115 I C 1.517 177.624 176.117 -0.016 0.000 1.263 115 I CA 2.549 63.830 61.300 -0.031 0.000 1.471 115 I CB -0.432 37.542 38.000 -0.043 0.000 1.089 115 I HN -0.668 7.405 8.210 -0.040 0.113 0.468 116 T N 1.256 115.801 114.554 -0.015 0.000 2.866 116 T HA -0.137 4.211 4.350 -0.004 0.000 0.250 116 T C 1.485 176.182 174.700 -0.005 0.000 1.033 116 T CA 4.802 66.897 62.100 -0.007 0.000 1.145 116 T CB 0.110 68.973 68.868 -0.008 0.000 0.866 116 T HN -0.516 7.650 8.240 -0.018 0.062 0.434 117 T N 2.486 117.035 114.554 -0.007 0.000 2.812 117 T HA -0.320 4.029 4.350 -0.002 0.000 0.264 117 T C 1.562 176.259 174.700 -0.005 0.000 1.042 117 T CA 3.861 65.958 62.100 -0.004 0.000 1.140 117 T CB -0.304 68.561 68.868 -0.004 0.000 0.870 117 T HN -0.754 7.480 8.240 -0.010 0.000 0.445 118 V N 2.313 122.221 119.914 -0.009 0.000 2.332 118 V HA -0.426 3.689 4.120 -0.008 0.000 0.248 118 V C 2.000 178.089 176.094 -0.008 0.000 1.055 118 V CA 4.027 66.320 62.300 -0.011 0.000 1.038 118 V CB -0.999 30.813 31.823 -0.019 0.000 0.651 118 V HN 0.813 8.872 8.190 -0.012 0.124 0.450 119 R N -0.147 120.349 120.500 -0.006 0.000 2.133 119 R HA -0.253 4.379 4.340 -0.001 -0.292 0.247 119 R C 1.112 177.413 176.300 0.002 0.000 1.151 119 R CA 2.896 58.996 56.100 -0.000 0.000 0.971 119 R CB -0.497 29.806 30.300 0.005 0.000 0.866 119 R HN -0.653 7.611 8.270 -0.008 0.002 0.447 120 A N -5.007 117.814 122.820 0.001 0.000 2.220 120 A HA 0.013 4.336 4.320 0.005 0.000 0.211 120 A C -0.382 177.203 177.584 0.002 0.000 1.176 120 A CA 1.001 53.040 52.037 0.003 0.000 0.834 120 A CB 0.959 19.961 19.000 0.003 0.000 0.868 120 A HN -0.309 7.725 8.150 -0.000 0.116 0.488 121 A N -1.130 121.689 122.820 -0.000 0.000 1.909 121 A HA 0.065 4.386 4.320 0.002 0.000 0.210 121 A C 1.416 178.999 177.584 -0.002 0.000 1.273 121 A CA 1.947 53.984 52.037 0.000 0.000 0.654 121 A CB 0.300 19.301 19.000 0.001 0.000 0.945 121 A HN 0.282 8.155 8.150 -0.002 0.276 0.471 122 I N -0.497 120.070 120.570 -0.006 0.000 2.756 122 I HA -0.301 3.864 4.170 -0.008 0.000 0.262 122 I C -0.869 175.243 176.117 -0.008 0.000 1.225 122 I CA 1.617 62.911 61.300 -0.010 0.000 1.472 122 I CB 0.260 38.248 38.000 -0.020 0.000 1.094 122 I HN -0.478 7.628 8.210 -0.008 0.100 0.454 123 A N -0.831 121.986 122.820 -0.005 0.000 3.079 123 A HA 0.173 4.493 4.320 -0.002 0.000 0.315 123 A C -1.627 175.959 177.584 0.003 0.000 1.334 123 A CA -1.154 50.882 52.037 -0.001 0.000 1.048 123 A CB -1.084 17.917 19.000 0.001 0.000 1.156 123 A HN -0.660 7.435 8.150 -0.005 0.052 0.523 124 D N 1.728 122.129 120.400 0.003 0.000 2.414 124 D HA -0.070 4.573 4.640 0.005 0.000 0.237 124 D C 1.191 177.494 176.300 0.005 0.000 0.975 124 D CA 1.208 55.211 54.000 0.004 0.000 0.917 124 D CB 1.411 42.213 40.800 0.004 0.000 1.061 124 D HN -0.416 7.954 8.370 0.001 0.000 0.480 125 G N -1.518 107.285 108.800 0.005 0.000 2.541 125 G HA2 -0.238 3.726 3.960 0.007 0.000 0.201 125 G HA3 -0.238 3.726 3.960 0.006 0.000 0.201 125 G C -1.728 173.175 174.900 0.005 0.000 1.026 125 G CA 0.094 45.197 45.100 0.006 0.000 0.687 125 G HN 0.225 8.517 8.290 0.004 0.000 0.492 126 A N 0.831 123.654 122.820 0.005 0.000 2.466 126 A HA 0.279 4.602 4.320 0.004 0.000 0.291 126 A C -1.379 176.208 177.584 0.005 0.000 1.234 126 A CA -0.766 51.273 52.037 0.005 0.000 0.752 126 A CB 0.794 19.797 19.000 0.005 0.000 1.153 126 A HN -0.115 7.963 8.150 0.005 0.075 0.458 127 K N 3.403 123.805 120.400 0.004 0.000 3.271 127 K HA 0.548 5.104 4.320 0.005 -0.232 0.192 127 K C -1.928 174.676 176.600 0.006 0.000 1.108 127 K CA -2.702 53.588 56.287 0.005 0.000 0.902 127 K CB -0.225 32.277 32.500 0.004 0.000 0.889 127 K HN 0.242 8.494 8.250 0.004 0.000 0.520 128 P HA 0.003 4.325 4.420 0.007 0.103 0.222 128 P C -0.097 177.208 177.300 0.008 0.000 1.153 128 P CA 1.224 64.328 63.100 0.007 0.000 0.798 128 P CB 0.291 31.995 31.700 0.006 0.000 0.796 129 S N -3.922 111.782 115.700 0.008 0.000 2.589 129 S HA 0.108 4.583 4.470 0.009 0.000 0.235 129 S C -0.321 174.285 174.600 0.009 0.000 1.051 129 S CA -0.136 58.069 58.200 0.009 0.000 0.978 129 S CB 0.829 64.034 63.200 0.008 0.000 0.929 129 S HN 0.007 8.294 8.310 0.007 0.028 0.523 130 D N 0.715 121.119 120.400 0.008 0.000 2.352 130 D HA -0.020 4.625 4.640 0.009 0.000 0.232 130 D C -1.436 174.870 176.300 0.009 0.000 1.055 130 D CA 1.542 55.547 54.000 0.008 0.000 0.891 130 D CB 0.073 40.877 40.800 0.007 0.000 0.897 130 D HN 0.039 8.333 8.370 0.007 0.080 0.529 131 L N -0.872 120.357 121.223 0.011 0.000 2.490 131 L HA 0.430 4.938 4.340 0.014 -0.160 0.256 131 L C -2.022 174.858 176.870 0.017 0.000 1.089 131 L CA -0.983 53.864 54.840 0.013 0.000 0.916 131 L CB 1.746 43.810 42.059 0.009 0.000 1.188 131 L HN -0.588 7.549 8.230 0.010 0.100 0.476 132 N N 3.576 122.288 118.700 0.020 0.000 2.518 132 N HA 0.158 4.911 4.740 0.020 0.000 0.254 132 N C -1.368 174.159 175.510 0.027 0.000 0.979 132 N CA -1.614 51.449 53.050 0.022 0.000 0.930 132 N CB 0.891 39.390 38.487 0.019 0.000 1.152 132 N HN -0.022 8.370 8.380 0.020 0.000 0.505 133 R N 2.332 122.849 120.500 0.028 0.000 2.574 133 R HA 0.235 4.662 4.340 0.035 -0.066 0.266 133 R C -1.124 175.188 176.300 0.018 0.000 1.157 133 R CA -2.115 54.002 56.100 0.028 0.000 1.187 133 R CB -0.843 29.476 30.300 0.032 0.000 1.179 133 R HN -0.023 8.263 8.270 0.027 0.000 0.600 134 P HA 0.104 4.512 4.420 -0.020 0.000 0.276 134 P C -1.220 176.070 177.300 -0.017 0.000 1.253 134 P CA -0.542 62.535 63.100 -0.039 0.000 0.766 134 P CB 0.859 32.492 31.700 -0.112 0.000 0.845 135 G N 1.458 110.271 108.800 0.022 0.000 4.331 135 G HA2 0.220 4.576 3.960 0.232 0.000 0.299 135 G HA3 0.220 4.242 3.960 0.104 0.000 0.299 135 G C -0.962 174.070 174.900 0.220 0.000 1.158 135 G CA -0.632 44.553 45.100 0.142 0.000 0.916 135 G HN -0.324 7.978 8.290 0.020 0.000 0.553 136 H N -2.828 116.310 119.070 0.113 0.000 2.518 136 H HA -0.443 4.274 4.556 0.267 0.000 0.320 136 H C -1.491 173.921 175.328 0.140 0.000 1.041 136 H CA 1.071 57.227 56.048 0.181 0.000 1.129 136 H CB -1.081 28.756 29.762 0.126 0.000 1.453 136 H HN 0.095 8.092 8.280 -0.366 0.064 0.399 137 V N -1.033 118.971 119.914 0.149 0.000 2.357 137 V HA 0.168 4.122 4.120 -0.277 0.000 0.281 137 V C -1.747 174.322 176.094 -0.042 0.000 1.015 137 V CA -1.024 61.229 62.300 -0.079 0.000 0.827 137 V CB 0.103 31.899 31.823 -0.044 0.000 1.018 137 V HN -0.424 7.823 8.190 0.148 0.032 0.432 138 F N 3.132 123.106 119.950 0.040 0.000 2.300 138 F HA 0.620 5.146 4.527 -0.001 0.000 0.364 138 F C -1.900 173.844 175.800 -0.093 0.000 1.090 138 F CA -4.632 53.361 58.000 -0.012 0.000 1.200 138 F CB 0.536 39.573 39.000 0.061 0.000 1.493 138 F HN 0.036 7.493 8.300 -1.404 0.000 0.518 139 P HA 0.250 4.747 4.420 -0.098 -0.136 0.282 139 P C -1.401 175.861 177.300 -0.062 0.000 1.274 139 P CA -0.677 62.381 63.100 -0.070 0.000 0.770 139 P CB 0.541 32.208 31.700 -0.056 0.000 0.867 140 L N 4.353 125.543 121.223 -0.054 0.000 2.282 140 L HA 0.232 4.502 4.340 -0.117 0.000 0.288 140 L C -0.810 176.042 176.870 -0.031 0.000 1.033 140 L CA -1.575 53.223 54.840 -0.071 0.000 0.807 140 L CB 2.776 44.802 42.059 -0.054 0.000 1.209 140 L HN 0.554 8.764 8.230 -0.034 0.000 0.423 141 R N 6.630 127.112 120.500 -0.029 0.000 2.446 141 R HA 0.072 4.668 4.340 -0.009 -0.261 0.314 141 R C -0.762 175.538 176.300 -0.001 0.000 1.003 141 R CA 0.639 56.733 56.100 -0.011 0.000 1.018 141 R CB 0.048 30.342 30.300 -0.009 0.000 0.945 141 R HN -0.449 7.796 8.270 -0.041 0.000 0.419 142 A N 5.821 128.646 122.820 0.007 0.000 2.374 142 A HA 0.433 4.921 4.320 0.015 -0.159 0.305 142 A C -1.911 175.683 177.584 0.016 0.000 1.053 142 A CA -1.784 50.263 52.037 0.017 0.000 0.726 142 A CB 3.239 22.258 19.000 0.031 0.000 1.229 142 A HN 0.345 8.499 8.150 0.006 0.000 0.431 143 Q N 2.234 122.043 119.800 0.015 0.000 2.286 143 Q HA -0.239 4.107 4.340 0.010 0.000 0.290 143 Q C -0.072 175.939 176.000 0.017 0.000 1.049 143 Q CA 0.605 56.416 55.803 0.013 0.000 0.923 143 Q CB 1.063 29.808 28.738 0.011 0.000 1.183 143 Q HN 0.413 8.691 8.270 0.014 0.000 0.383 144 A N 5.128 127.957 122.820 0.015 0.000 2.347 144 A HA -0.015 4.320 4.320 0.024 0.000 0.287 144 A C 0.067 177.660 177.584 0.015 0.000 1.199 144 A CA 0.483 52.532 52.037 0.018 0.000 0.851 144 A CB -0.442 18.568 19.000 0.016 0.000 1.118 144 A HN 0.255 8.412 8.150 0.012 0.000 0.525 145 G N 3.483 112.294 108.800 0.018 0.000 2.199 145 G HA2 -0.255 3.881 3.960 0.011 0.000 0.254 145 G HA3 -0.255 3.708 3.960 0.005 0.000 0.254 145 G C 0.431 175.337 174.900 0.009 0.000 0.982 145 G CA 0.847 45.953 45.100 0.011 0.000 0.632 145 G HN -0.291 8.223 8.290 0.025 -0.209 0.529 146 G N -0.779 108.028 108.800 0.013 0.000 3.284 146 G HA2 0.204 4.168 3.960 0.007 0.000 0.236 146 G HA3 0.204 4.169 3.960 0.009 0.000 0.236 146 G C 0.333 175.243 174.900 0.017 0.000 1.158 146 G CA -0.739 44.368 45.100 0.011 0.000 0.774 146 G HN -0.733 7.467 8.290 0.015 0.100 0.545 147 V N 1.951 121.880 119.914 0.025 0.000 2.982 147 V HA -0.270 3.870 4.120 0.033 0.000 0.265 147 V C -0.795 175.317 176.094 0.030 0.000 1.122 147 V CA 1.892 64.213 62.300 0.034 0.000 1.143 147 V CB 0.132 31.985 31.823 0.051 0.000 0.726 147 V HN -0.037 8.435 8.190 0.026 -0.266 0.507 148 L N -3.424 117.812 121.223 0.023 0.000 2.688 148 L HA 0.089 4.445 4.340 0.027 0.000 0.234 148 L C 0.005 176.883 176.870 0.013 0.000 1.192 148 L CA 0.303 55.155 54.840 0.020 0.000 0.984 148 L CB -0.637 41.432 42.059 0.016 0.000 1.232 148 L HN -0.314 7.870 8.230 0.019 0.057 0.465 149 T N 1.290 115.851 114.554 0.011 0.000 3.532 149 T HA 0.177 4.531 4.350 0.006 0.000 0.241 149 T C -1.219 173.484 174.700 0.006 0.000 1.238 149 T CA -0.517 61.587 62.100 0.007 0.000 1.405 149 T CB 0.250 69.120 68.868 0.005 0.000 0.971 149 T HN -0.337 7.814 8.240 0.014 0.097 0.640 150 R N 1.667 122.171 120.500 0.006 0.000 2.643 150 R HA 0.092 4.430 4.340 -0.004 0.000 0.269 150 R C -0.758 175.540 176.300 -0.004 0.000 1.037 150 R CA -0.273 55.826 56.100 -0.001 0.000 0.894 150 R CB 2.968 33.269 30.300 0.001 0.000 1.238 150 R HN -0.284 7.929 8.270 0.010 0.063 0.459 151 G N 2.587 111.378 108.800 -0.015 0.000 3.702 151 G HA2 0.106 4.064 3.960 -0.004 0.000 0.288 151 G HA3 0.106 4.058 3.960 -0.014 0.000 0.288 151 G C -1.726 173.147 174.900 -0.045 0.000 1.193 151 G CA -0.282 44.808 45.100 -0.016 0.000 0.952 151 G HN 0.305 8.584 8.290 -0.020 0.000 0.544 152 G N -0.584 108.177 108.800 -0.065 0.000 2.695 152 G HA2 0.262 4.098 3.960 -0.206 0.000 0.290 152 G HA3 0.262 4.085 3.960 -0.228 0.000 0.290 152 G C -1.152 173.682 174.900 -0.110 0.000 1.410 152 G CA -0.593 44.402 45.100 -0.175 0.000 0.844 152 G HN -0.859 7.299 8.290 -0.038 0.109 0.478 153 H N -3.008 116.085 119.070 0.038 0.000 2.553 153 H HA 0.041 4.623 4.556 0.043 0.000 0.265 153 H C -0.306 175.045 175.328 0.039 0.000 0.964 153 H CA 0.187 56.261 56.048 0.043 0.000 1.156 153 H CB 0.560 30.352 29.762 0.049 0.000 1.411 153 H HN 0.276 8.033 8.280 -0.872 0.000 0.558 154 T N 0.328 114.941 114.554 0.100 0.000 2.595 154 T HA -0.322 4.203 4.350 0.292 0.000 0.264 154 T C 1.987 176.747 174.700 0.100 0.000 1.058 154 T CA 4.133 66.326 62.100 0.155 0.000 1.166 154 T CB 0.101 68.976 68.868 0.013 0.000 0.863 154 T HN -0.360 7.673 8.240 -0.247 0.059 0.415 155 E N 0.645 120.876 120.200 0.051 0.000 2.267 155 E HA -0.317 4.055 4.350 0.037 0.000 0.197 155 E C 0.534 177.173 176.600 0.064 0.000 0.998 155 E CA 3.036 59.463 56.400 0.044 0.000 0.830 155 E CB -1.201 28.514 29.700 0.026 0.000 0.751 155 E HN 0.398 8.771 8.360 0.021 0.000 0.491 156 A N -4.289 118.588 122.820 0.095 0.000 2.238 156 A HA -0.090 4.281 4.320 0.086 0.000 0.208 156 A C 0.904 178.550 177.584 0.104 0.000 1.177 156 A CA 1.556 53.657 52.037 0.106 0.000 0.804 156 A CB -0.874 18.212 19.000 0.143 0.000 0.823 156 A HN 0.229 8.344 8.150 0.110 0.101 0.482 157 T N -0.908 113.707 114.554 0.102 0.000 2.814 157 T HA -0.230 4.160 4.350 0.065 0.000 0.254 157 T C 1.182 175.912 174.700 0.051 0.000 1.037 157 T CA 3.746 65.890 62.100 0.073 0.000 1.143 157 T CB 0.614 69.527 68.868 0.075 0.000 0.866 157 T HN 0.195 8.285 8.240 0.107 0.214 0.431 158 I N 0.769 121.367 120.570 0.045 0.000 2.394 158 I HA -0.354 3.833 4.170 0.029 0.000 0.251 158 I C 1.140 177.285 176.117 0.048 0.000 1.136 158 I CA 1.520 62.842 61.300 0.036 0.000 1.425 158 I CB -0.226 37.790 38.000 0.028 0.000 1.079 158 I HN -0.670 7.570 8.210 0.049 0.000 0.425 159 D N -0.244 120.189 120.400 0.055 0.000 2.323 159 D HA -0.080 4.592 4.640 0.053 0.000 0.209 159 D C 2.212 178.559 176.300 0.079 0.000 0.973 159 D CA 2.502 56.538 54.000 0.060 0.000 0.874 159 D CB -0.103 40.731 40.800 0.057 0.000 0.930 159 D HN -0.607 7.709 8.370 0.057 0.088 0.521 160 L N -0.188 121.083 121.223 0.080 0.000 2.083 160 L HA -0.321 4.082 4.340 0.105 0.000 0.209 160 L C 1.391 178.326 176.870 0.108 0.000 1.083 160 L CA 3.007 57.901 54.840 0.091 0.000 0.752 160 L CB 0.036 42.137 42.059 0.070 0.000 0.899 160 L HN -0.209 7.798 8.230 0.072 0.266 0.433 161 M N -6.255 113.406 119.600 0.100 0.000 2.388 161 M HA -0.033 4.573 4.480 0.210 0.000 0.265 161 M C 1.975 178.381 176.300 0.176 0.000 1.088 161 M CA 0.089 55.486 55.300 0.162 0.000 1.134 161 M CB -0.682 31.984 32.600 0.110 0.000 1.384 161 M HN -0.654 7.674 8.290 0.076 0.008 0.447 162 T N 3.526 118.148 114.554 0.113 0.000 2.737 162 T HA -0.185 4.298 4.350 0.084 -0.082 0.265 162 T C 2.449 177.195 174.700 0.077 0.000 1.038 162 T CA 4.013 66.163 62.100 0.084 0.000 1.144 162 T CB -0.217 68.684 68.868 0.056 0.000 0.866 162 T HN -0.521 7.659 8.240 0.094 0.117 0.434 163 L N -3.463 117.815 121.223 0.092 0.000 2.622 163 L HA 0.069 4.411 4.340 0.002 0.000 0.233 163 L C -0.381 176.616 176.870 0.212 0.000 1.156 163 L CA 1.271 56.185 54.840 0.124 0.000 0.866 163 L CB -0.671 41.497 42.059 0.182 0.000 0.980 163 L HN 0.314 8.467 8.230 0.097 0.136 0.448 164 A N -4.128 118.795 122.820 0.171 0.000 2.500 164 A HA 0.078 4.490 4.320 0.155 0.000 0.267 164 A C -0.145 177.466 177.584 0.045 0.000 1.290 164 A CA -1.127 51.017 52.037 0.177 0.000 0.928 164 A CB 0.476 19.644 19.000 0.280 0.000 1.066 164 A HN -0.373 7.728 8.150 0.163 0.146 0.516 165 G N -1.851 106.942 108.800 -0.012 0.000 2.323 165 G HA2 -0.350 3.566 3.960 -0.072 0.000 0.292 165 G HA3 -0.350 3.459 3.960 -0.250 0.000 0.292 165 G C -0.844 173.838 174.900 -0.363 0.000 1.040 165 G CA 0.856 45.853 45.100 -0.171 0.000 0.942 165 G HN -0.504 7.742 8.290 0.049 0.073 0.506 166 F N 0.012 119.962 119.950 -0.001 0.000 2.569 166 F HA 0.195 4.710 4.527 -0.020 0.000 0.312 166 F C -1.667 174.130 175.800 -0.004 0.000 1.109 166 F CA -1.871 56.120 58.000 -0.015 0.000 0.919 166 F CB 4.458 43.437 39.000 -0.035 0.000 1.211 166 F HN -0.008 8.286 8.300 0.135 0.086 0.446 167 K N 2.711 123.270 120.400 0.265 0.000 2.511 167 K HA -0.058 4.320 4.320 0.097 0.000 0.280 167 K C -1.592 175.073 176.600 0.108 0.000 1.008 167 K CA -1.196 55.172 56.287 0.135 0.000 1.050 167 K CB -0.880 31.688 32.500 0.113 0.000 0.889 167 K HN 0.316 8.778 8.250 0.353 0.000 0.484 168 P HA -0.061 4.469 4.420 0.064 -0.071 0.258 168 P C -2.107 175.209 177.300 0.027 0.000 1.563 168 P CA 0.206 63.337 63.100 0.052 0.000 1.241 168 P CB -1.661 30.063 31.700 0.041 0.000 1.811 169 A N 2.030 124.858 122.820 0.013 0.000 2.509 169 A HA 0.528 5.123 4.320 -0.019 -0.286 0.282 169 A C -1.422 176.131 177.584 -0.053 0.000 1.054 169 A CA -0.357 51.668 52.037 -0.019 0.000 0.820 169 A CB 2.836 21.826 19.000 -0.016 0.000 1.333 169 A HN 0.429 8.568 8.150 0.023 0.025 0.409 170 G N 1.010 109.776 108.800 -0.058 0.000 2.660 170 G HA2 0.753 4.729 3.960 -0.114 0.000 0.290 170 G HA3 0.753 4.672 3.960 -0.068 0.000 0.290 170 G C -2.710 172.146 174.900 -0.074 0.000 1.432 170 G CA 0.246 45.298 45.100 -0.079 0.000 0.807 170 G HN -0.561 7.791 8.290 -0.049 -0.091 0.485 171 V N -3.794 116.086 119.914 -0.057 0.000 2.881 171 V HA 0.704 4.886 4.120 -0.119 -0.133 0.316 171 V C -1.752 174.333 176.094 -0.015 0.000 1.070 171 V CA -3.451 58.809 62.300 -0.066 0.000 0.976 171 V CB 2.653 34.441 31.823 -0.059 0.000 1.038 171 V HN 1.162 9.193 8.190 -0.041 0.134 0.446 172 L N 1.124 122.337 121.223 -0.016 0.000 2.661 172 L HA 0.316 4.792 4.340 0.030 -0.117 0.263 172 L C -1.081 175.801 176.870 0.020 0.000 0.956 172 L CA 0.516 55.361 54.840 0.009 0.000 0.918 172 L CB 2.692 44.746 42.059 -0.009 0.000 1.280 172 L HN 0.027 8.235 8.230 -0.041 -0.002 0.416 173 C N 4.172 123.488 119.300 0.026 0.000 2.971 173 C HA 0.565 5.226 4.460 0.066 -0.161 0.310 173 C C -1.951 173.053 174.990 0.024 0.000 1.285 173 C CA -3.093 55.950 59.018 0.042 0.000 1.593 173 C CB 2.620 30.388 27.740 0.047 0.000 2.076 173 C HN 0.677 9.031 8.230 0.026 -0.109 0.472 174 E N 1.522 121.739 120.200 0.029 0.000 2.568 174 E HA 0.230 4.668 4.350 0.015 -0.080 0.242 174 E C -1.418 175.196 176.600 0.023 0.000 0.945 174 E CA -2.147 54.266 56.400 0.022 0.000 0.918 174 E CB 3.400 33.116 29.700 0.025 0.000 1.386 174 E HN 0.300 8.687 8.360 0.044 0.000 0.426 175 L N 0.893 122.132 121.223 0.027 0.000 2.699 175 L HA -0.101 4.244 4.340 0.009 0.000 0.283 175 L C -0.303 176.600 176.870 0.056 0.000 1.166 175 L CA 0.840 55.702 54.840 0.037 0.000 1.043 175 L CB -1.192 40.909 42.059 0.071 0.000 1.369 175 L HN 0.359 8.608 8.230 0.031 0.000 0.462 176 T N 2.218 116.801 114.554 0.049 0.000 2.947 176 T HA 0.080 4.463 4.350 0.054 0.000 0.337 176 T C -1.109 173.627 174.700 0.059 0.000 1.139 176 T CA -1.478 60.655 62.100 0.054 0.000 0.992 176 T CB 0.264 69.164 68.868 0.054 0.000 1.043 176 T HN -0.073 8.188 8.240 0.035 0.000 0.498 177 N N 4.738 123.481 118.700 0.072 0.000 2.478 177 N HA 0.141 4.928 4.740 0.078 0.000 0.275 177 N C 0.539 176.083 175.510 0.056 0.000 1.221 177 N CA -0.841 52.257 53.050 0.080 0.000 0.979 177 N CB 2.996 41.551 38.487 0.114 0.000 1.202 177 N HN -0.372 8.052 8.380 0.074 0.000 0.564 178 D N -2.555 117.875 120.400 0.051 0.000 2.328 178 D HA 0.018 4.676 4.640 0.031 0.000 0.221 178 D C -0.014 176.305 176.300 0.031 0.000 1.072 178 D CA 1.597 55.617 54.000 0.035 0.000 0.850 178 D CB -0.183 40.633 40.800 0.027 0.000 0.922 178 D HN 0.354 8.760 8.370 0.060 0.000 0.516 179 D N -1.081 119.341 120.400 0.038 0.000 2.342 179 D HA 0.095 4.748 4.640 0.021 0.000 0.221 179 D C 0.121 176.434 176.300 0.021 0.000 1.101 179 D CA -0.591 53.425 54.000 0.027 0.000 0.837 179 D CB -0.264 40.555 40.800 0.031 0.000 0.938 179 D HN -0.318 7.996 8.370 0.050 0.086 0.508 180 G N 0.248 109.061 108.800 0.023 0.000 2.221 180 G HA2 -0.337 3.633 3.960 0.017 0.000 0.265 180 G HA3 -0.337 3.629 3.960 0.011 0.000 0.265 180 G C -0.458 174.453 174.900 0.018 0.000 1.041 180 G CA 0.647 45.757 45.100 0.017 0.000 0.807 180 G HN -0.427 7.796 8.290 0.027 0.083 0.502 181 T N -2.220 112.351 114.554 0.028 0.000 2.855 181 T HA -0.164 4.195 4.350 0.016 0.000 0.290 181 T C 0.033 174.754 174.700 0.035 0.000 0.941 181 T CA -0.277 61.840 62.100 0.029 0.000 1.030 181 T CB -0.821 68.073 68.868 0.044 0.000 0.935 181 T HN -0.482 7.763 8.240 0.037 0.017 0.564 182 M N 6.524 126.139 119.600 0.024 0.000 3.139 182 M HA -0.221 4.276 4.480 0.028 0.000 0.266 182 M C -0.400 175.921 176.300 0.035 0.000 1.598 182 M CA -0.291 55.025 55.300 0.026 0.000 1.645 182 M CB -2.152 30.458 32.600 0.017 0.000 1.395 182 M HN 0.150 8.450 8.290 0.016 0.000 0.504 183 A N 3.824 126.674 122.820 0.049 0.000 2.545 183 A HA -0.179 4.183 4.320 0.069 0.000 0.253 183 A C -0.520 177.094 177.584 0.051 0.000 1.074 183 A CA 0.682 52.757 52.037 0.063 0.000 0.760 183 A CB 0.760 19.807 19.000 0.077 0.000 1.005 183 A HN 0.058 8.218 8.150 0.052 0.021 0.506 184 R N 4.749 125.278 120.500 0.048 0.000 2.836 184 R HA 0.405 4.981 4.340 0.042 -0.211 0.269 184 R C -0.875 175.450 176.300 0.042 0.000 1.010 184 R CA -1.423 54.702 56.100 0.041 0.000 0.930 184 R CB 2.942 33.261 30.300 0.031 0.000 1.218 184 R HN -0.323 7.977 8.270 0.051 0.000 0.473 185 A N -1.229 121.614 122.820 0.038 0.000 3.277 185 A HA -0.206 4.134 4.320 0.034 0.000 0.654 185 A C -1.932 175.678 177.584 0.043 0.000 0.495 185 A CA 0.213 52.272 52.037 0.036 0.000 0.233 185 A CB -1.231 17.788 19.000 0.031 0.000 3.774 185 A HN 0.557 8.730 8.150 0.037 0.000 0.535 186 P HA -0.153 4.293 4.420 0.042 0.000 0.222 186 P C 0.971 178.303 177.300 0.053 0.000 1.153 186 P CA 1.622 64.746 63.100 0.041 0.000 0.798 186 P CB 0.354 32.072 31.700 0.031 0.000 0.796 187 E N -2.505 117.726 120.200 0.051 0.000 2.153 187 E HA -0.263 4.308 4.350 0.064 -0.182 0.194 187 E C 1.860 178.520 176.600 0.100 0.000 0.988 187 E CA 2.675 59.113 56.400 0.064 0.000 0.811 187 E CB -1.409 28.317 29.700 0.044 0.000 0.746 187 E HN 0.688 9.046 8.360 0.041 0.026 0.466 188 C N -1.031 118.328 119.300 0.097 0.000 2.489 188 C HA -0.263 4.303 4.460 0.177 0.000 0.279 188 C C 1.425 176.522 174.990 0.179 0.000 1.266 188 C CA 4.231 63.338 59.018 0.150 0.000 1.707 188 C CB 0.184 27.987 27.740 0.105 0.000 2.059 188 C HN -0.779 7.480 8.230 0.073 0.015 0.481 189 I N 0.426 121.057 120.570 0.100 0.000 2.454 189 I HA -0.413 3.775 4.170 0.029 0.000 0.254 189 I C 0.667 176.807 176.117 0.039 0.000 1.156 189 I CA 1.434 62.765 61.300 0.051 0.000 1.433 189 I CB 0.098 38.120 38.000 0.038 0.000 1.082 189 I HN -0.743 7.517 8.210 0.082 0.000 0.432 190 E N 0.638 120.888 120.200 0.083 0.000 2.153 190 E HA -0.417 3.973 4.350 0.067 0.000 0.194 190 E C 1.954 178.645 176.600 0.152 0.000 0.988 190 E CA 3.152 59.609 56.400 0.095 0.000 0.811 190 E CB -0.324 29.433 29.700 0.096 0.000 0.746 190 E HN 0.351 8.549 8.360 0.093 0.218 0.466 191 F N 1.836 121.817 119.950 0.053 0.000 2.069 191 F HA -0.437 4.142 4.527 0.088 0.000 0.298 191 F C 0.790 176.608 175.800 0.029 0.000 1.113 191 F CA 2.757 60.778 58.000 0.034 0.000 1.214 191 F CB -0.657 38.319 39.000 -0.040 0.000 0.978 191 F HN -0.346 7.994 8.300 0.293 0.135 0.474 192 A N -1.605 120.659 122.820 -0.928 0.000 1.898 192 A HA -0.421 3.216 4.320 -1.137 0.000 0.216 192 A C 1.989 179.413 177.584 -0.267 0.000 1.181 192 A CA 2.900 54.429 52.037 -0.847 0.000 0.620 192 A CB -0.465 18.145 19.000 -0.650 0.000 0.819 192 A HN -0.581 7.202 8.150 -0.612 0.000 0.442 193 N N -2.709 115.918 118.700 -0.122 0.000 2.376 193 N HA -0.118 4.611 4.740 -0.018 0.000 0.177 193 N C 1.815 177.359 175.510 0.056 0.000 1.024 193 N CA 2.240 55.282 53.050 -0.014 0.000 0.893 193 N CB 0.135 38.623 38.487 0.001 0.000 0.980 193 N HN 0.211 8.409 8.380 -0.127 0.105 0.439 194 K N -0.430 120.036 120.400 0.109 0.000 2.103 194 K HA -0.347 4.009 4.320 0.060 0.000 0.207 194 K C 0.804 177.460 176.600 0.093 0.000 1.048 194 K CA 2.985 59.343 56.287 0.118 0.000 0.930 194 K CB -0.162 32.441 32.500 0.172 0.000 0.716 194 K HN 0.139 8.310 8.250 0.100 0.139 0.444 195 H N -5.350 113.725 119.070 0.007 0.000 2.329 195 H HA -0.041 4.535 4.556 0.033 0.000 0.306 195 H C 1.139 176.473 175.328 0.009 0.000 1.062 195 H CA 3.181 59.241 56.048 0.020 0.000 1.364 195 H CB 0.730 30.511 29.762 0.032 0.000 1.409 195 H HN -0.694 7.865 8.280 0.475 0.006 0.519 196 N N -2.735 116.041 118.700 0.127 0.000 2.338 196 N HA 0.297 5.076 4.740 0.065 0.000 0.251 196 N C -1.342 174.199 175.510 0.052 0.000 1.199 196 N CA -0.714 52.376 53.050 0.066 0.000 0.879 196 N CB 0.757 39.269 38.487 0.041 0.000 1.159 196 N HN -0.720 7.733 8.380 0.120 0.000 0.514 197 M N -2.552 117.080 119.600 0.052 0.000 2.490 197 M HA 0.205 4.729 4.480 0.072 0.000 0.286 197 M C -2.735 173.596 176.300 0.052 0.000 1.185 197 M CA -0.273 55.061 55.300 0.057 0.000 0.912 197 M CB 5.854 38.482 32.600 0.046 0.000 1.744 197 M HN 0.283 8.533 8.290 0.057 0.075 0.494 198 A N 0.429 123.283 122.820 0.056 0.000 2.316 198 A HA 0.388 4.736 4.320 0.047 0.000 0.284 198 A C -1.918 175.692 177.584 0.042 0.000 1.115 198 A CA -1.288 50.778 52.037 0.048 0.000 0.812 198 A CB 1.787 20.815 19.000 0.047 0.000 1.064 198 A HN 0.833 8.874 8.150 0.067 0.149 0.489 199 L N 0.257 121.500 121.223 0.034 0.000 2.362 199 L HA 0.284 4.727 4.340 0.033 -0.083 0.271 199 L C -2.269 174.614 176.870 0.022 0.000 1.002 199 L CA -0.410 54.447 54.840 0.029 0.000 0.818 199 L CB 3.066 45.142 42.059 0.028 0.000 1.298 199 L HN 0.469 8.718 8.230 0.033 0.000 0.420 200 V N -1.291 118.637 119.914 0.023 0.000 3.112 200 V HA 0.367 4.494 4.120 0.011 0.000 0.310 200 V C -2.074 174.036 176.094 0.027 0.000 1.364 200 V CA -3.061 59.249 62.300 0.016 0.000 1.058 200 V CB 3.727 35.553 31.823 0.006 0.000 1.079 200 V HN 0.879 8.966 8.190 0.028 0.120 0.463 201 T N -2.695 111.876 114.554 0.029 0.000 2.922 201 T HA 0.628 5.238 4.350 0.044 -0.234 0.281 201 T C -0.542 174.193 174.700 0.059 0.000 1.005 201 T CA -1.164 60.961 62.100 0.043 0.000 0.982 201 T CB 2.135 71.026 68.868 0.039 0.000 1.158 201 T HN -0.031 8.222 8.240 0.021 0.000 0.566 202 I N -0.869 119.744 120.570 0.072 0.000 3.883 202 I HA 0.170 4.398 4.170 0.097 0.000 0.305 202 I C 0.778 176.949 176.117 0.091 0.000 1.247 202 I CA 0.644 61.999 61.300 0.091 0.000 1.350 202 I CB 1.094 39.158 38.000 0.108 0.000 1.194 202 I HN 0.165 8.417 8.210 0.069 0.000 0.441 203 E N 1.832 122.078 120.200 0.076 0.000 2.013 203 E HA -0.474 3.915 4.350 0.065 0.000 0.202 203 E C 1.681 178.326 176.600 0.074 0.000 1.018 203 E CA 4.445 60.886 56.400 0.067 0.000 0.834 203 E CB -0.592 29.141 29.700 0.054 0.000 0.770 203 E HN 0.392 8.794 8.360 0.071 0.000 0.459 204 D N -1.631 118.813 120.400 0.073 0.000 2.162 204 D HA -0.125 4.565 4.640 0.083 0.000 0.203 204 D C 2.216 178.596 176.300 0.134 0.000 0.967 204 D CA 2.680 56.732 54.000 0.088 0.000 0.840 204 D CB -0.106 40.735 40.800 0.068 0.000 0.972 204 D HN 0.065 8.473 8.370 0.063 0.000 0.482 205 L N -0.086 121.211 121.223 0.124 0.000 2.043 205 L HA -0.326 4.105 4.340 0.152 0.000 0.212 205 L C 1.834 178.876 176.870 0.288 0.000 1.075 205 L CA 2.911 57.859 54.840 0.181 0.000 0.752 205 L CB 0.037 42.169 42.059 0.121 0.000 0.891 205 L HN -0.429 7.857 8.230 0.092 0.000 0.432 206 V N -1.770 118.255 119.914 0.184 0.000 2.379 206 V HA -0.465 3.747 4.120 0.154 0.000 0.245 206 V C 0.956 177.124 176.094 0.123 0.000 1.044 206 V CA 2.939 65.326 62.300 0.145 0.000 1.036 206 V CB -0.281 31.604 31.823 0.103 0.000 0.664 206 V HN -0.025 8.143 8.190 0.143 0.108 0.453 207 A N -0.333 122.560 122.820 0.120 0.000 2.076 207 A HA -0.305 4.044 4.320 0.049 0.000 0.220 207 A C 1.855 179.510 177.584 0.119 0.000 1.160 207 A CA 2.833 54.923 52.037 0.087 0.000 0.653 207 A CB -0.856 18.190 19.000 0.077 0.000 0.801 207 A HN -0.638 7.511 8.150 0.121 0.073 0.455 208 Y N -0.666 119.676 120.300 0.071 0.000 2.286 208 Y HA -0.278 4.352 4.550 0.134 0.000 0.293 208 Y C 1.044 177.032 175.900 0.146 0.000 1.124 208 Y CA 2.175 60.356 58.100 0.134 0.000 1.178 208 Y CB 0.214 38.766 38.460 0.154 0.000 1.010 208 Y HN -0.320 7.992 8.280 0.334 0.168 0.536 209 R N 0.008 120.339 120.500 -0.281 0.000 2.091 209 R HA -0.479 3.499 4.340 -0.604 0.000 0.238 209 R C 2.386 178.592 176.300 -0.156 0.000 1.136 209 R CA 3.127 59.029 56.100 -0.330 0.000 0.959 209 R CB -0.973 29.273 30.300 -0.091 0.000 0.856 209 R HN -0.272 7.896 8.270 0.020 0.114 0.437 210 Q N -1.837 117.917 119.800 -0.076 0.000 2.119 210 Q HA -0.209 4.105 4.340 -0.043 0.000 0.201 210 Q C 1.865 177.833 176.000 -0.053 0.000 0.972 210 Q CA 2.833 58.607 55.803 -0.049 0.000 0.847 210 Q CB -0.159 28.560 28.738 -0.031 0.000 0.903 210 Q HN -0.722 7.518 8.270 -0.047 0.002 0.433 211 A N -2.743 120.040 122.820 -0.062 0.000 2.067 211 A HA -0.201 4.038 4.320 -0.135 0.000 0.219 211 A C 1.486 179.119 177.584 0.082 0.000 1.158 211 A CA 2.311 54.291 52.037 -0.095 0.000 0.661 211 A CB -0.670 18.171 19.000 -0.266 0.000 0.801 211 A HN -0.604 7.428 8.150 -0.058 0.083 0.452 212 H N -3.387 115.653 119.070 -0.050 0.000 2.525 212 H HA 0.040 4.682 4.556 0.142 0.000 0.275 212 H C 0.693 176.000 175.328 -0.035 0.000 0.984 212 H CA 1.633 57.677 56.048 -0.007 0.000 1.264 212 H CB 1.146 30.789 29.762 -0.199 0.000 1.432 212 H HN -0.472 7.670 8.280 0.022 0.151 0.549 213 E N -1.859 118.300 120.200 -0.069 0.000 2.501 213 E HA 0.029 4.280 4.350 -0.166 0.000 0.201 213 E C -0.076 176.480 176.600 -0.073 0.000 1.016 213 E CA -0.930 55.408 56.400 -0.104 0.000 0.920 213 E CB 0.636 30.297 29.700 -0.065 0.000 1.023 213 E HN -0.792 7.406 8.360 -0.026 0.147 0.474 214 R N 0.105 120.571 120.500 -0.057 0.000 2.679 214 R HA -0.081 4.233 4.340 -0.044 0.000 0.268 214 R C -0.265 176.009 176.300 -0.044 0.000 1.044 214 R CA 0.755 56.827 56.100 -0.046 0.000 1.105 214 R CB 0.770 31.042 30.300 -0.046 0.000 0.989 214 R HN -0.599 7.579 8.270 -0.046 0.064 0.447 215 K N 2.542 122.920 120.400 -0.036 0.000 2.376 215 K HA 0.143 4.442 4.320 -0.035 0.000 0.257 215 K C -0.451 176.135 176.600 -0.024 0.000 0.939 215 K CA -0.536 55.732 56.287 -0.032 0.000 0.809 215 K CB 1.657 34.138 32.500 -0.031 0.000 1.121 215 K HN 0.250 8.479 8.250 -0.034 0.000 0.425 216 A N 4.767 127.575 122.820 -0.019 0.000 2.072 216 A HA 0.002 4.313 4.320 -0.015 0.000 0.216 216 A C 0.909 178.485 177.584 -0.013 0.000 1.156 216 A CA 1.172 53.201 52.037 -0.014 0.000 0.701 216 A CB 0.123 19.117 19.000 -0.009 0.000 0.816 216 A HN 0.626 8.764 8.150 -0.020 0.000 0.458 217 S N 0.000 115.691 115.700 -0.014 0.000 2.498 217 S HA 0.000 4.464 4.470 -0.011 0.000 0.327 217 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 217 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 217 S HN 0.000 8.271 8.310 -0.017 0.029 0.517