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 2kh2_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE FNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDFTMQF DATA SEQUENCE VSS 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 A HA 0.000 4.338 4.320 0.030 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.058 52.037 0.034 0.000 0.836 1 A CB 0.000 19.029 19.000 0.047 0.000 0.831 2 P HA -0.028 4.408 4.420 0.025 0.000 0.216 2 P C -0.679 176.657 177.300 0.060 0.000 1.153 2 P CA 0.503 63.623 63.100 0.034 0.000 0.848 2 P CB 0.851 32.565 31.700 0.023 0.000 0.787 3 V N -1.119 118.843 119.914 0.080 0.000 2.407 3 V HA 0.147 4.363 4.120 0.160 0.000 0.291 3 V C -1.329 174.865 176.094 0.167 0.000 1.018 3 V CA -1.520 60.859 62.300 0.131 0.000 0.842 3 V CB 1.264 33.152 31.823 0.109 0.000 0.996 3 V HN -0.579 7.649 8.190 0.065 0.000 0.426 4 R N 7.518 128.191 120.500 0.288 0.000 2.500 4 R HA 0.219 4.674 4.340 0.193 0.000 0.275 4 R C -1.461 174.978 176.300 0.232 0.000 1.051 4 R CA -0.123 56.168 56.100 0.317 0.000 1.088 4 R CB 1.416 31.982 30.300 0.443 0.000 1.063 4 R HN 0.265 8.755 8.270 0.366 0.000 0.511 5 S N -1.058 114.707 115.700 0.109 0.000 2.546 5 S HA 0.936 5.522 4.470 -0.176 -0.222 0.272 5 S C -0.708 173.905 174.600 0.021 0.000 1.140 5 S CA -1.207 56.985 58.200 -0.014 0.000 0.920 5 S CB 3.032 66.243 63.200 0.019 0.000 1.083 5 S HN 0.064 8.452 8.310 0.130 0.000 0.476 6 L N -0.206 121.017 121.223 0.001 0.000 2.301 6 L HA 0.511 4.905 4.340 0.091 0.000 0.264 6 L C -1.879 175.060 176.870 0.114 0.000 1.016 6 L CA -1.534 53.367 54.840 0.101 0.000 0.821 6 L CB 1.584 43.764 42.059 0.201 0.000 1.346 6 L HN 0.210 8.386 8.230 -0.090 0.000 0.429 7 N N 0.367 119.161 118.700 0.157 0.000 2.342 7 N HA 0.861 5.823 4.740 0.061 -0.185 0.293 7 N C -0.335 175.249 175.510 0.124 0.000 1.026 7 N CA -0.531 52.580 53.050 0.101 0.000 0.857 7 N CB 2.459 40.977 38.487 0.052 0.000 1.256 7 N HN 0.287 8.784 8.380 0.194 0.000 0.484 8 C N 0.746 120.062 119.300 0.026 0.000 3.241 8 C HA 0.964 5.529 4.460 -0.048 -0.134 0.312 8 C C -1.397 173.575 174.990 -0.029 0.000 1.350 8 C CA -2.735 56.236 59.018 -0.078 0.000 1.415 8 C CB 4.345 31.875 27.740 -0.350 0.000 1.770 8 C HN 0.983 9.231 8.230 0.030 0.000 0.466 9 T N -1.607 112.918 114.554 -0.048 0.000 2.945 9 T HA 0.337 4.739 4.350 0.086 0.000 0.286 9 T C -0.917 173.772 174.700 -0.018 0.000 1.025 9 T CA -1.470 60.635 62.100 0.008 0.000 1.039 9 T CB 1.905 70.772 68.868 -0.003 0.000 1.068 9 T HN 0.727 8.802 8.240 -0.091 0.110 0.497 10 L N 1.040 122.260 121.223 -0.005 0.000 2.365 10 L HA 0.864 5.441 4.340 -0.001 -0.237 0.273 10 L C -0.909 175.992 176.870 0.052 0.000 1.000 10 L CA -1.247 53.570 54.840 -0.040 0.000 0.819 10 L CB 2.547 44.428 42.059 -0.296 0.000 1.284 10 L HN 0.564 8.825 8.230 0.052 0.000 0.418 11 R N -0.913 119.679 120.500 0.153 0.000 2.744 11 R HA 0.783 5.342 4.340 0.128 -0.143 0.279 11 R C -1.180 175.248 176.300 0.214 0.000 0.977 11 R CA -2.091 54.097 56.100 0.148 0.000 0.906 11 R CB 4.158 34.484 30.300 0.044 0.000 1.197 11 R HN -0.282 8.091 8.270 0.170 0.000 0.463 12 D N 0.824 121.258 120.400 0.057 0.000 2.433 12 D HA 0.355 4.776 4.640 -0.602 -0.143 0.255 12 D C 1.886 178.057 176.300 -0.215 0.000 1.226 12 D CA -1.623 52.214 54.000 -0.270 0.000 1.015 12 D CB 1.046 41.654 40.800 -0.320 0.000 1.091 12 D HN -0.266 8.129 8.370 0.041 0.000 0.527 13 S N -1.681 113.854 115.700 -0.275 0.000 2.500 13 S HA -0.294 4.095 4.470 -0.135 0.000 0.239 13 S C 0.349 174.888 174.600 -0.103 0.000 0.989 13 S CA 2.747 60.846 58.200 -0.168 0.000 0.951 13 S CB -0.376 62.718 63.200 -0.175 0.000 0.759 13 S HN 0.256 8.321 8.310 -0.408 0.000 0.523 14 Q N -2.150 117.583 119.800 -0.111 0.000 2.247 14 Q HA 0.130 4.471 4.340 0.001 0.000 0.204 14 Q C -0.944 175.010 176.000 -0.076 0.000 0.872 14 Q CA -0.590 55.183 55.803 -0.050 0.000 0.951 14 Q CB -0.595 28.127 28.738 -0.028 0.000 1.099 14 Q HN -0.239 8.228 8.270 -0.159 -0.293 0.501 15 Q N -6.578 113.162 119.800 -0.100 0.000 2.503 15 Q HA -0.496 3.865 4.340 -0.055 -0.054 0.267 15 Q C -1.179 174.715 176.000 -0.177 0.000 1.030 15 Q CA 1.427 57.181 55.803 -0.081 0.000 1.041 15 Q CB -2.964 25.770 28.738 -0.006 0.000 1.406 15 Q HN 0.052 8.086 8.270 -0.102 0.176 0.524 16 K N -1.936 118.297 120.400 -0.279 0.000 2.107 16 K HA -0.184 3.863 4.320 -0.455 0.000 0.251 16 K C -1.157 175.375 176.600 -0.113 0.000 1.012 16 K CA 0.580 56.670 56.287 -0.328 0.000 0.920 16 K CB 1.119 33.412 32.500 -0.345 0.000 1.033 16 K HN 0.195 8.745 8.250 -0.234 -0.441 0.478 17 S N -1.386 114.269 115.700 -0.075 0.000 2.532 17 S HA 0.456 4.927 4.470 0.001 0.000 0.301 17 S C -0.811 173.790 174.600 0.001 0.000 1.083 17 S CA -1.436 56.754 58.200 -0.017 0.000 1.025 17 S CB 2.389 65.582 63.200 -0.011 0.000 1.056 17 S HN 0.670 8.808 8.310 -0.096 0.114 0.494 18 L N 3.604 124.841 121.223 0.024 0.000 2.281 18 L HA 0.504 5.041 4.340 0.024 -0.183 0.285 18 L C -0.877 176.010 176.870 0.028 0.000 1.074 18 L CA -0.332 54.531 54.840 0.038 0.000 0.817 18 L CB 0.018 42.124 42.059 0.078 0.000 1.168 18 L HN 0.247 8.496 8.230 0.032 0.000 0.434 19 V N -3.453 116.470 119.914 0.015 0.000 2.823 19 V HA 0.548 4.649 4.120 -0.031 0.000 0.312 19 V C -1.045 175.045 176.094 -0.006 0.000 1.072 19 V CA -2.838 59.457 62.300 -0.009 0.000 0.937 19 V CB 3.920 35.739 31.823 -0.008 0.000 1.013 19 V HN 0.979 9.181 8.190 0.020 0.000 0.430 20 M N 3.066 122.646 119.600 -0.034 0.000 2.143 20 M HA 0.166 4.753 4.480 -0.011 -0.114 0.348 20 M C -0.269 176.018 176.300 -0.022 0.000 1.375 20 M CA -0.567 54.713 55.300 -0.033 0.000 1.124 20 M CB -1.927 30.629 32.600 -0.074 0.000 1.669 20 M HN 0.462 8.719 8.290 -0.055 0.000 0.469 21 S N 6.114 121.812 115.700 -0.002 0.000 2.311 21 S HA -0.001 4.471 4.470 0.003 0.000 0.209 21 S C 0.216 174.811 174.600 -0.007 0.000 1.029 21 S CA 1.228 59.431 58.200 0.005 0.000 0.968 21 S CB 1.235 64.451 63.200 0.026 0.000 0.946 21 S HN 0.669 8.888 8.310 0.010 0.097 0.450 22 G N -0.693 108.105 108.800 -0.002 0.000 2.705 22 G HA2 0.432 4.375 3.960 -0.028 0.000 0.299 22 G HA3 0.432 4.398 3.960 0.010 0.000 0.299 22 G C -1.455 173.397 174.900 -0.081 0.000 1.315 22 G CA -1.894 43.194 45.100 -0.020 0.000 1.045 22 G HN -0.770 7.530 8.290 0.017 0.000 0.517 23 P HA -0.112 4.100 4.420 -0.345 0.000 0.219 23 P C -1.014 175.910 177.300 -0.627 0.000 1.146 23 P CA 2.140 64.984 63.100 -0.427 0.000 0.808 23 P CB 0.411 31.789 31.700 -0.536 0.000 0.779 24 Y N -5.488 114.828 120.300 0.026 0.000 2.696 24 Y HA 0.145 4.721 4.550 0.044 0.000 0.255 24 Y C -1.945 173.981 175.900 0.044 0.000 1.103 24 Y CA -1.636 56.488 58.100 0.039 0.000 1.126 24 Y CB -0.170 38.315 38.460 0.042 0.000 1.197 24 Y HN -0.581 7.667 8.280 -0.005 0.029 0.574 25 E N -0.002 120.266 120.200 0.113 0.000 2.272 25 E HA 0.402 4.824 4.350 0.119 0.000 0.269 25 E C -2.558 174.081 176.600 0.065 0.000 0.877 25 E CA -1.521 54.938 56.400 0.097 0.000 0.755 25 E CB 3.959 33.709 29.700 0.083 0.000 1.192 25 E HN -0.576 7.712 8.360 0.044 0.099 0.422 26 L N 4.660 125.926 121.223 0.072 0.000 2.346 26 L HA 0.531 5.029 4.340 0.045 -0.131 0.276 26 L C -1.373 175.527 176.870 0.049 0.000 1.006 26 L CA -0.921 53.953 54.840 0.055 0.000 0.817 26 L CB 3.276 45.369 42.059 0.057 0.000 1.272 26 L HN 0.491 8.772 8.230 0.085 0.000 0.421 27 K N 0.761 121.184 120.400 0.039 0.000 2.385 27 K HA 0.514 4.964 4.320 0.051 -0.099 0.248 27 K C -2.180 174.436 176.600 0.027 0.000 0.955 27 K CA -1.595 54.716 56.287 0.040 0.000 0.816 27 K CB 4.887 37.412 32.500 0.042 0.000 1.250 27 K HN 0.914 9.184 8.250 0.033 0.000 0.434 28 A N 2.256 125.091 122.820 0.026 0.000 2.311 28 A HA 0.987 5.523 4.320 0.008 -0.210 0.306 28 A C -2.414 175.173 177.584 0.005 0.000 1.189 28 A CA -1.715 50.328 52.037 0.011 0.000 0.791 28 A CB 1.930 20.938 19.000 0.013 0.000 1.172 28 A HN 0.795 8.967 8.150 0.037 0.000 0.481 29 L N -2.659 118.557 121.223 -0.010 0.000 2.491 29 L HA 0.642 5.125 4.340 0.025 -0.129 0.254 29 L C -1.145 175.706 176.870 -0.032 0.000 1.048 29 L CA -1.381 53.466 54.840 0.012 0.000 0.855 29 L CB 3.049 45.143 42.059 0.058 0.000 1.466 29 L HN 0.272 8.493 8.230 -0.015 0.000 0.409 30 H N 0.492 119.570 119.070 0.014 0.000 2.848 30 H HA 0.031 4.594 4.556 0.011 0.000 0.317 30 H C -0.271 175.062 175.328 0.009 0.000 1.046 30 H CA 1.930 57.984 56.048 0.010 0.000 1.470 30 H CB 0.378 30.144 29.762 0.006 0.000 1.483 30 H HN -0.304 8.712 8.280 0.277 -0.569 0.548 31 L N 5.550 126.825 121.223 0.086 0.000 2.372 31 L HA 0.266 4.640 4.340 0.057 0.000 0.273 31 L C -1.462 175.439 176.870 0.051 0.000 0.989 31 L CA -0.364 54.508 54.840 0.053 0.000 0.841 31 L CB 0.729 42.801 42.059 0.022 0.000 1.225 31 L HN 0.327 8.588 8.230 0.052 0.000 0.414 32 Q N 4.255 124.084 119.800 0.049 0.000 3.323 32 Q HA 0.248 4.609 4.340 0.034 0.000 0.329 32 Q C 0.175 176.190 176.000 0.024 0.000 0.939 32 Q CA -1.952 53.874 55.803 0.038 0.000 0.828 32 Q CB 2.409 31.174 28.738 0.044 0.000 1.564 32 Q HN 0.025 8.323 8.270 0.048 0.000 0.463 33 G N -0.087 108.724 108.800 0.019 0.000 2.634 33 G HA2 -0.376 3.591 3.960 0.011 0.000 0.309 33 G HA3 -0.376 3.591 3.960 0.011 0.000 0.309 33 G C 0.043 174.949 174.900 0.010 0.000 1.265 33 G CA 1.420 46.528 45.100 0.013 0.000 0.998 33 G HN 0.057 8.359 8.290 0.020 0.000 0.551 34 Q N 3.270 123.074 119.800 0.007 0.000 2.204 34 Q HA 0.272 4.615 4.340 0.005 0.000 0.209 34 Q C -0.033 175.969 176.000 0.003 0.000 0.861 34 Q CA 0.234 56.039 55.803 0.005 0.000 0.971 34 Q CB 0.239 28.979 28.738 0.003 0.000 1.095 34 Q HN 0.265 8.540 8.270 0.007 0.000 0.486 35 D N -0.868 119.535 120.400 0.006 0.000 2.369 35 D HA 0.197 4.837 4.640 0.000 0.000 0.211 35 D C 0.229 176.530 176.300 0.003 0.000 1.077 35 D CA 1.335 55.337 54.000 0.004 0.000 0.842 35 D CB 0.592 41.397 40.800 0.008 0.000 0.947 35 D HN -0.075 8.214 8.370 0.009 0.087 0.509 36 M N 1.032 120.635 119.600 0.005 0.000 2.213 36 M HA -0.307 4.176 4.480 0.006 0.000 0.263 36 M C 0.413 176.710 176.300 -0.005 0.000 1.062 36 M CA 3.621 58.923 55.300 0.004 0.000 1.105 36 M CB 0.079 32.683 32.600 0.008 0.000 1.385 36 M HN -0.344 7.882 8.290 0.007 0.068 0.417 37 E N -3.894 116.302 120.200 -0.007 0.000 2.515 37 E HA -0.241 4.100 4.350 -0.015 0.000 0.201 37 E C 1.133 177.719 176.600 -0.024 0.000 1.071 37 E CA 1.253 57.644 56.400 -0.014 0.000 0.880 37 E CB -1.242 28.451 29.700 -0.012 0.000 0.828 37 E HN 0.283 8.616 8.360 -0.004 0.024 0.540 38 Q N -3.151 116.636 119.800 -0.022 0.000 2.365 38 Q HA 0.013 4.331 4.340 -0.037 0.000 0.203 38 Q C -0.158 175.817 176.000 -0.043 0.000 0.929 38 Q CA -0.177 55.608 55.803 -0.031 0.000 0.948 38 Q CB 0.432 29.157 28.738 -0.022 0.000 1.043 38 Q HN -0.738 7.333 8.270 -0.015 0.190 0.505 39 Q N -1.212 118.564 119.800 -0.040 0.000 2.364 39 Q HA -0.187 4.129 4.340 -0.040 0.000 0.267 39 Q C -0.280 175.664 176.000 -0.093 0.000 0.999 39 Q CA 0.291 56.065 55.803 -0.049 0.000 0.886 39 Q CB 0.720 29.439 28.738 -0.032 0.000 1.243 39 Q HN -0.799 7.343 8.270 -0.031 0.109 0.415 40 V N 4.538 124.374 119.914 -0.130 0.000 2.509 40 V HA 0.063 4.032 4.120 -0.252 0.000 0.284 40 V C -1.062 174.829 176.094 -0.339 0.000 1.047 40 V CA -0.325 61.811 62.300 -0.274 0.000 0.952 40 V CB 1.091 32.688 31.823 -0.376 0.000 0.988 40 V HN -0.482 7.655 8.190 -0.088 0.000 0.469 41 V N 4.060 123.738 119.914 -0.393 0.000 2.483 41 V HA 0.098 4.122 4.120 -0.160 0.000 0.295 41 V C -1.126 174.684 176.094 -0.473 0.000 1.035 41 V CA -1.011 61.114 62.300 -0.292 0.000 0.896 41 V CB 1.618 33.352 31.823 -0.149 0.000 0.986 41 V HN 0.097 8.057 8.190 -0.382 0.000 0.447 42 F N 5.947 125.804 119.950 -0.155 0.000 2.450 42 F HA 0.586 5.146 4.527 -0.207 -0.157 0.332 42 F C -0.273 175.435 175.800 -0.152 0.000 1.093 42 F CA -1.623 56.261 58.000 -0.193 0.000 1.003 42 F CB 3.061 41.906 39.000 -0.258 0.000 1.151 42 F HN 0.679 9.032 8.300 0.087 0.000 0.474 43 S N 2.013 117.716 115.700 0.006 0.000 2.475 43 S HA 0.488 5.248 4.470 0.009 -0.285 0.281 43 S C -0.622 173.977 174.600 -0.002 0.000 1.198 43 S CA -0.009 58.186 58.200 -0.008 0.000 1.063 43 S CB 0.896 64.080 63.200 -0.027 0.000 0.972 43 S HN 0.802 9.085 8.310 -0.046 0.000 0.486 44 M N 8.062 127.652 119.600 -0.017 0.000 2.061 44 M HA 0.420 5.152 4.480 -0.007 -0.256 0.346 44 M C -1.103 175.096 176.300 -0.170 0.000 1.112 44 M CA -0.607 54.656 55.300 -0.061 0.000 1.021 44 M CB 2.190 34.745 32.600 -0.074 0.000 1.530 44 M HN 0.905 9.190 8.290 -0.008 0.000 0.437 45 S N 3.518 119.172 115.700 -0.076 0.000 2.508 45 S HA 0.480 5.027 4.470 -0.138 -0.160 0.284 45 S C 0.236 174.780 174.600 -0.093 0.000 1.192 45 S CA -0.981 57.176 58.200 -0.072 0.000 1.070 45 S CB 1.340 64.594 63.200 0.090 0.000 1.004 45 S HN -0.106 8.221 8.310 0.028 0.000 0.493 46 F N 5.219 125.235 119.950 0.110 0.000 2.619 46 F HA 0.099 4.689 4.527 0.105 0.000 0.350 46 F C 0.325 176.173 175.800 0.081 0.000 1.259 46 F CA -0.155 57.901 58.000 0.094 0.000 1.204 46 F CB -2.191 36.853 39.000 0.073 0.000 1.556 46 F HN 0.053 8.380 8.300 0.045 0.000 0.650 47 V N -1.698 118.351 119.914 0.224 0.000 3.815 47 V HA 0.332 4.650 4.120 0.137 -0.116 0.269 47 V C -0.157 176.021 176.094 0.139 0.000 0.928 47 V CA -1.473 60.922 62.300 0.159 0.000 0.912 47 V CB 0.972 32.880 31.823 0.142 0.000 1.227 47 V HN -0.387 7.898 8.190 0.206 0.027 0.404 48 Q N 0.873 120.732 119.800 0.098 0.000 2.353 48 Q HA 0.262 4.650 4.340 0.080 0.000 0.268 48 Q C -0.800 175.238 176.000 0.063 0.000 1.045 48 Q CA -0.773 55.073 55.803 0.073 0.000 0.811 48 Q CB 3.079 31.846 28.738 0.048 0.000 1.305 48 Q HN -0.319 8.005 8.270 0.090 0.000 0.447 49 G N 2.210 111.043 108.800 0.055 0.000 2.452 49 G HA2 -0.118 3.858 3.960 0.026 0.000 0.224 49 G HA3 -0.118 3.869 3.960 0.045 0.000 0.224 49 G C -2.204 172.720 174.900 0.040 0.000 1.208 49 G CA 0.078 45.203 45.100 0.041 0.000 0.946 49 G HN -0.358 7.966 8.290 0.056 0.000 0.481 50 E N 3.154 123.376 120.200 0.037 0.000 2.159 50 E HA -0.088 4.280 4.350 0.030 0.000 0.272 50 E C -1.317 175.313 176.600 0.050 0.000 1.138 50 E CA -0.224 56.197 56.400 0.036 0.000 0.915 50 E CB -0.093 29.625 29.700 0.030 0.000 1.028 50 E HN 0.012 8.392 8.360 0.032 0.000 0.423 51 E N 5.676 125.904 120.200 0.046 0.000 2.207 51 E HA 0.319 4.828 4.350 0.066 -0.119 0.270 51 E C -1.326 175.298 176.600 0.040 0.000 0.927 51 E CA -1.199 55.233 56.400 0.052 0.000 0.799 51 E CB 2.179 31.909 29.700 0.051 0.000 1.172 51 E HN -0.080 8.303 8.360 0.037 0.000 0.404 52 S N 5.545 121.270 115.700 0.042 0.000 2.757 52 S HA 0.191 4.677 4.470 0.027 0.000 0.285 52 S C -1.254 173.366 174.600 0.033 0.000 1.196 52 S CA -0.954 57.266 58.200 0.033 0.000 0.856 52 S CB 1.316 64.536 63.200 0.033 0.000 1.212 52 S HN 0.534 8.875 8.310 0.051 0.000 0.516 53 N N -0.956 117.760 118.700 0.027 0.000 2.416 53 N HA -0.052 4.704 4.740 0.027 0.000 0.177 53 N C -0.051 175.477 175.510 0.029 0.000 1.036 53 N CA 1.549 54.615 53.050 0.026 0.000 0.901 53 N CB 0.529 39.028 38.487 0.020 0.000 0.976 53 N HN 0.192 8.587 8.380 0.025 0.000 0.444 54 D N -5.713 114.705 120.400 0.029 0.000 2.431 54 D HA -0.024 4.629 4.640 0.022 0.000 0.235 54 D C -0.406 175.910 176.300 0.027 0.000 0.980 54 D CA 1.084 55.099 54.000 0.025 0.000 0.912 54 D CB 0.519 41.333 40.800 0.024 0.000 1.056 54 D HN -0.070 8.283 8.370 0.030 0.035 0.494 55 K N 1.219 121.641 120.400 0.037 0.000 2.235 55 K HA 0.332 4.847 4.320 0.028 -0.178 0.266 55 K C -1.661 174.974 176.600 0.059 0.000 0.980 55 K CA -0.862 55.451 56.287 0.043 0.000 0.849 55 K CB 1.738 34.270 32.500 0.053 0.000 1.098 55 K HN -0.463 7.811 8.250 0.038 0.000 0.445 56 I N 6.276 126.888 120.570 0.070 0.000 2.418 56 I HA 0.440 4.678 4.170 0.114 0.000 0.287 56 I C -2.767 173.433 176.117 0.139 0.000 1.008 56 I CA -4.589 56.780 61.300 0.116 0.000 1.104 56 I CB 2.243 40.336 38.000 0.155 0.000 1.264 56 I HN 0.928 9.039 8.210 0.044 0.125 0.438 57 P HA 0.521 5.252 4.420 0.166 -0.211 0.281 57 P C -0.993 176.426 177.300 0.199 0.000 1.286 57 P CA -0.950 62.248 63.100 0.163 0.000 0.772 57 P CB -0.665 31.111 31.700 0.128 0.000 0.862 58 V N -2.833 117.215 119.914 0.223 0.000 3.078 58 V HA 0.901 5.297 4.120 0.166 -0.177 0.311 58 V C -2.078 174.179 176.094 0.272 0.000 1.138 58 V CA -3.450 58.970 62.300 0.201 0.000 1.007 58 V CB 4.642 36.552 31.823 0.145 0.000 1.045 58 V HN 0.716 9.062 8.190 0.260 0.000 0.432 59 A N 0.301 123.266 122.820 0.240 0.000 2.295 59 A HA 0.890 5.651 4.320 0.434 -0.181 0.318 59 A C -1.515 176.224 177.584 0.258 0.000 1.134 59 A CA -2.472 49.770 52.037 0.341 0.000 0.827 59 A CB 2.721 21.945 19.000 0.374 0.000 1.136 59 A HN -0.046 8.204 8.150 0.167 0.000 0.493 60 L N 0.935 122.322 121.223 0.274 0.000 2.377 60 L HA 0.550 5.001 4.340 -0.049 -0.140 0.270 60 L C -0.928 175.847 176.870 -0.159 0.000 0.991 60 L CA -1.181 53.652 54.840 -0.012 0.000 0.851 60 L CB 1.705 43.576 42.059 -0.314 0.000 1.218 60 L HN 0.341 8.860 8.230 0.483 0.000 0.420 61 G N 1.260 109.789 108.800 -0.451 0.000 2.574 61 G HA2 0.831 4.404 3.960 -0.809 0.000 0.299 61 G HA3 0.831 3.428 3.960 -2.273 0.000 0.299 61 G C -2.605 172.059 174.900 -0.393 0.000 1.298 61 G CA -1.661 42.838 45.100 -1.001 0.000 0.952 61 G HN -0.221 7.913 8.290 -0.260 0.000 0.477 62 L N 0.381 121.389 121.223 -0.360 0.000 2.416 62 L HA 0.051 4.041 4.340 -0.583 0.000 0.272 62 L C 0.089 176.796 176.870 -0.272 0.000 1.161 62 L CA 0.385 55.004 54.840 -0.369 0.000 0.845 62 L CB 0.888 42.770 42.059 -0.294 0.000 1.119 62 L HN 0.497 8.507 8.230 -0.366 0.000 0.464 63 K N 4.591 124.826 120.400 -0.276 0.000 2.484 63 K HA -0.261 3.986 4.320 -0.121 0.000 0.280 63 K C -0.285 176.244 176.600 -0.118 0.000 1.013 63 K CA 1.463 57.653 56.287 -0.163 0.000 1.029 63 K CB 0.441 32.849 32.500 -0.154 0.000 0.902 63 K HN 0.023 8.041 8.250 -0.388 0.000 0.481 64 E N -1.622 118.540 120.200 -0.064 0.000 2.328 64 E HA -0.420 3.923 4.350 -0.012 0.000 0.233 64 E C -1.136 175.442 176.600 -0.037 0.000 1.219 64 E CA 1.171 57.549 56.400 -0.037 0.000 0.717 64 E CB -2.397 27.281 29.700 -0.036 0.000 1.210 64 E HN 0.426 8.757 8.360 -0.048 0.000 0.381 65 K N -1.641 118.740 120.400 -0.031 0.000 2.546 65 K HA 0.130 4.445 4.320 -0.008 0.000 0.264 65 K C -1.924 174.705 176.600 0.047 0.000 0.937 65 K CA -1.235 55.041 56.287 -0.018 0.000 0.833 65 K CB 2.755 35.214 32.500 -0.067 0.000 1.378 65 K HN -0.695 7.521 8.250 -0.032 0.015 0.432 66 N N 0.200 118.946 118.700 0.077 0.000 2.375 66 N HA -0.067 4.819 4.740 0.244 0.000 0.220 66 N C -1.307 174.320 175.510 0.194 0.000 1.170 66 N CA 0.066 53.203 53.050 0.146 0.000 0.833 66 N CB -0.678 37.851 38.487 0.070 0.000 1.069 66 N HN 0.206 8.613 8.380 0.045 0.000 0.479 67 L N -0.704 120.611 121.223 0.153 0.000 2.257 67 L HA 0.321 4.962 4.340 0.229 -0.164 0.290 67 L C -1.589 175.385 176.870 0.174 0.000 1.044 67 L CA -0.489 54.454 54.840 0.171 0.000 0.810 67 L CB 0.111 42.212 42.059 0.071 0.000 1.193 67 L HN -0.588 7.569 8.230 0.071 0.116 0.425 68 Y N 2.381 122.741 120.300 0.099 0.000 2.485 68 Y HA 0.372 5.121 4.550 0.160 -0.103 0.345 68 Y C -0.714 175.379 175.900 0.321 0.000 0.998 68 Y CA -1.414 56.782 58.100 0.160 0.000 1.059 68 Y CB 4.158 42.599 38.460 -0.032 0.000 1.234 68 Y HN 0.673 9.182 8.280 0.382 0.000 0.461 69 L N 2.459 123.942 121.223 0.433 0.000 2.410 69 L HA 0.194 4.876 4.340 0.302 -0.161 0.273 69 L C -0.725 176.456 176.870 0.519 0.000 1.144 69 L CA 0.411 55.491 54.840 0.400 0.000 0.863 69 L CB 0.224 42.418 42.059 0.226 0.000 1.140 69 L HN 0.456 8.879 8.230 0.322 0.000 0.463 70 S N 2.956 118.820 115.700 0.274 0.000 2.526 70 S HA 0.736 5.248 4.470 -0.248 -0.190 0.293 70 S C -1.281 173.298 174.600 -0.034 0.000 1.092 70 S CA -2.067 56.088 58.200 -0.075 0.000 0.980 70 S CB 2.503 65.538 63.200 -0.275 0.000 1.048 70 S HN 0.970 9.322 8.310 0.246 0.105 0.483 71 C N 7.297 126.508 119.300 -0.148 0.000 2.251 71 C HA 0.625 5.310 4.460 0.118 -0.154 0.323 71 C C -0.754 174.289 174.990 0.088 0.000 1.241 71 C CA -1.985 57.055 59.018 0.036 0.000 1.601 71 C CB -0.436 27.330 27.740 0.043 0.000 2.251 71 C HN 0.281 8.199 8.230 -0.343 0.107 0.488 72 V N -0.978 119.024 119.914 0.147 0.000 3.160 72 V HA 0.591 4.809 4.120 0.162 0.000 0.310 72 V C -2.340 173.812 176.094 0.096 0.000 1.181 72 V CA -3.077 59.298 62.300 0.126 0.000 1.047 72 V CB 3.583 35.396 31.823 -0.016 0.000 1.068 72 V HN 0.807 9.058 8.190 0.101 0.000 0.441 73 L N 0.745 122.016 121.223 0.079 0.000 2.264 73 L HA 0.214 4.574 4.340 -0.209 -0.146 0.289 73 L C -0.582 176.251 176.870 -0.062 0.000 1.044 73 L CA -0.169 54.636 54.840 -0.057 0.000 0.807 73 L CB 0.374 42.426 42.059 -0.012 0.000 1.192 73 L HN 0.209 8.497 8.230 0.097 0.000 0.425 74 K N 4.723 125.069 120.400 -0.089 0.000 2.450 74 K HA 0.175 4.467 4.320 -0.045 0.000 0.257 74 K C -0.844 175.719 176.600 -0.061 0.000 0.953 74 K CA -0.916 55.336 56.287 -0.059 0.000 0.844 74 K CB 1.720 34.193 32.500 -0.045 0.000 1.103 74 K HN 0.767 8.828 8.250 -0.135 0.108 0.429 75 D N 6.069 126.441 120.400 -0.046 0.000 2.705 75 D HA -0.291 4.330 4.640 -0.032 0.000 0.240 75 D C -1.039 175.231 176.300 -0.050 0.000 1.137 75 D CA 0.935 54.911 54.000 -0.040 0.000 0.677 75 D CB -0.848 39.933 40.800 -0.032 0.000 1.049 75 D HN 0.838 9.184 8.370 -0.040 0.000 0.427 76 D N -5.883 114.482 120.400 -0.058 0.000 2.983 76 D HA -0.332 4.267 4.640 -0.069 0.000 0.225 76 D C -1.048 175.188 176.300 -0.107 0.000 1.174 76 D CA 1.490 55.450 54.000 -0.067 0.000 0.831 76 D CB -0.160 40.616 40.800 -0.040 0.000 1.104 76 D HN 0.313 8.652 8.370 -0.052 0.000 0.421 77 K N -1.182 119.130 120.400 -0.146 0.000 2.507 77 K HA 0.502 4.676 4.320 -0.243 0.000 0.251 77 K C -2.874 173.509 176.600 -0.361 0.000 0.943 77 K CA -2.888 53.272 56.287 -0.213 0.000 0.794 77 K CB 2.500 34.939 32.500 -0.102 0.000 1.188 77 K HN -0.662 7.346 8.250 -0.125 0.167 0.428 78 P HA 0.250 4.266 4.420 -0.956 -0.170 0.266 78 P C -0.879 176.130 177.300 -0.486 0.000 1.215 78 P CA -0.200 62.268 63.100 -1.053 0.000 0.763 78 P CB 0.183 30.571 31.700 -2.187 0.000 0.806 79 T N 4.591 118.999 114.554 -0.243 0.000 2.906 79 T HA 0.303 4.671 4.350 0.030 0.000 0.295 79 T C -1.539 173.188 174.700 0.044 0.000 1.061 79 T CA -1.513 60.567 62.100 -0.034 0.000 1.000 79 T CB 3.366 72.227 68.868 -0.011 0.000 1.103 79 T HN 0.991 8.975 8.240 -0.239 0.113 0.486 80 L N 3.092 124.385 121.223 0.117 0.000 2.343 80 L HA 0.728 5.343 4.340 0.146 -0.187 0.275 80 L C -0.609 176.330 176.870 0.115 0.000 1.056 80 L CA -0.976 53.949 54.840 0.142 0.000 0.804 80 L CB 2.040 44.202 42.059 0.172 0.000 1.203 80 L HN 0.340 8.658 8.230 0.146 0.000 0.440 81 Q N 1.361 121.231 119.800 0.116 0.000 2.648 81 Q HA 0.328 4.740 4.340 0.120 0.000 0.300 81 Q C -2.384 173.712 176.000 0.160 0.000 0.954 81 Q CA -2.054 53.816 55.803 0.111 0.000 0.757 81 Q CB 2.966 31.737 28.738 0.055 0.000 1.482 81 Q HN 0.686 9.034 8.270 0.130 0.000 0.437 82 L N 0.492 121.830 121.223 0.192 0.000 2.287 82 L HA 0.636 5.340 4.340 0.286 -0.192 0.287 82 L C -0.133 176.886 176.870 0.248 0.000 1.022 82 L CA -1.107 53.905 54.840 0.287 0.000 0.814 82 L CB 0.142 42.440 42.059 0.399 0.000 1.217 82 L HN 0.559 8.891 8.230 0.170 0.000 0.420 83 E N 5.280 125.653 120.200 0.288 0.000 2.179 83 E HA 0.220 4.615 4.350 0.075 0.000 0.275 83 E C -1.025 175.691 176.600 0.193 0.000 0.945 83 E CA -1.498 55.031 56.400 0.214 0.000 0.792 83 E CB 2.998 32.899 29.700 0.335 0.000 1.125 83 E HN 0.759 9.344 8.360 0.376 0.000 0.397 84 S N 4.983 120.760 115.700 0.129 0.000 3.036 84 S HA 0.342 5.093 4.470 0.136 -0.199 0.301 84 S C 0.268 174.840 174.600 -0.048 0.000 1.205 84 S CA -0.162 58.100 58.200 0.103 0.000 0.999 84 S CB -0.728 62.568 63.200 0.159 0.000 1.337 84 S HN 0.392 8.745 8.310 0.072 0.000 0.515 85 V N -0.452 119.338 119.914 -0.207 0.000 3.051 85 V HA 0.005 3.852 4.120 -0.454 0.000 0.306 85 V C -0.577 175.350 176.094 -0.280 0.000 1.083 85 V CA -1.168 60.818 62.300 -0.522 0.000 1.104 85 V CB 0.892 31.901 31.823 -1.358 0.000 1.027 85 V HN -0.444 7.655 8.190 -0.152 0.000 0.483 86 D N 1.750 122.045 120.400 -0.175 0.000 2.502 86 D HA -0.005 4.650 4.640 0.025 0.000 0.249 86 D C -0.610 175.744 176.300 0.090 0.000 1.188 86 D CA -1.062 52.972 54.000 0.057 0.000 0.890 86 D CB 1.058 41.969 40.800 0.186 0.000 1.140 86 D HN 0.073 8.280 8.370 -0.271 0.000 0.505 87 P HA -0.115 4.341 4.420 0.061 0.000 0.225 87 P C -0.467 176.870 177.300 0.062 0.000 1.148 87 P CA 1.168 64.302 63.100 0.056 0.000 0.779 87 P CB 0.281 32.005 31.700 0.039 0.000 0.780 88 K N -6.866 113.570 120.400 0.060 0.000 2.380 88 K HA 0.051 4.391 4.320 0.033 0.000 0.198 88 K C 0.369 176.982 176.600 0.022 0.000 1.070 88 K CA 0.626 56.935 56.287 0.037 0.000 1.040 88 K CB 0.578 33.092 32.500 0.024 0.000 0.903 88 K HN 0.232 8.828 8.250 0.067 -0.306 0.549 89 N N -0.970 117.760 118.700 0.050 0.000 2.236 89 N HA 0.060 4.745 4.740 -0.091 0.000 0.196 89 N C -1.687 173.685 175.510 -0.230 0.000 1.114 89 N CA 0.423 53.440 53.050 -0.056 0.000 0.859 89 N CB 2.438 40.907 38.487 -0.030 0.000 0.982 89 N HN -0.661 7.871 8.380 0.114 -0.084 0.493 90 Y N -1.779 118.453 120.300 -0.113 0.000 2.553 90 Y HA 0.187 4.628 4.550 -0.182 0.000 0.347 90 Y C -2.353 173.487 175.900 -0.100 0.000 1.019 90 Y CA -2.344 55.648 58.100 -0.180 0.000 1.032 90 Y CB 1.870 40.123 38.460 -0.344 0.000 1.284 90 Y HN -0.846 7.450 8.280 0.136 0.065 0.466 91 P HA 0.155 4.566 4.420 -0.014 0.000 0.282 91 P C -1.975 175.262 177.300 -0.106 0.000 1.287 91 P CA -0.743 62.356 63.100 -0.001 0.000 0.792 91 P CB 1.924 33.696 31.700 0.120 0.000 1.163 92 K N -3.568 116.751 120.400 -0.134 0.000 2.533 92 K HA 0.211 4.473 4.320 -0.096 0.000 0.272 92 K C -0.591 175.982 176.600 -0.044 0.000 0.985 92 K CA -1.143 55.063 56.287 -0.135 0.000 0.876 92 K CB 1.585 33.920 32.500 -0.275 0.000 1.452 92 K HN -0.460 7.734 8.250 -0.093 0.000 0.439 93 K N -1.082 119.307 120.400 -0.019 0.000 2.031 93 K HA -0.214 4.145 4.320 0.064 0.000 0.205 93 K C 0.501 177.117 176.600 0.027 0.000 1.049 93 K CA 2.255 58.560 56.287 0.030 0.000 0.939 93 K CB 0.194 32.717 32.500 0.037 0.000 0.717 93 K HN 0.221 8.450 8.250 -0.036 0.000 0.438 94 K N -0.636 119.759 120.400 -0.008 0.000 2.180 94 K HA 0.027 4.361 4.320 0.024 0.000 0.250 94 K C -1.628 174.968 176.600 -0.007 0.000 1.135 94 K CA -1.196 55.091 56.287 -0.000 0.000 1.037 94 K CB -1.367 31.125 32.500 -0.014 0.000 1.624 94 K HN -0.119 8.112 8.250 -0.031 0.000 0.382 95 M N 3.033 122.657 119.600 0.039 0.000 2.359 95 M HA 0.066 4.572 4.480 0.044 0.000 0.322 95 M C -0.379 176.007 176.300 0.143 0.000 1.166 95 M CA -1.006 54.348 55.300 0.090 0.000 1.067 95 M CB 1.372 34.056 32.600 0.139 0.000 1.523 95 M HN -0.632 7.694 8.290 0.060 0.000 0.467 96 E N 0.721 121.075 120.200 0.256 0.000 2.442 96 E HA -0.148 4.268 4.350 0.109 0.000 0.262 96 E C 0.663 177.329 176.600 0.110 0.000 1.004 96 E CA 0.707 57.232 56.400 0.209 0.000 0.928 96 E CB 0.549 30.444 29.700 0.326 0.000 0.937 96 E HN 0.058 8.625 8.360 0.345 0.000 0.446 97 K N 3.783 124.169 120.400 -0.022 0.000 2.211 97 K HA -0.339 3.939 4.320 -0.071 0.000 0.204 97 K C 1.054 177.514 176.600 -0.234 0.000 1.047 97 K CA 2.825 59.044 56.287 -0.113 0.000 0.935 97 K CB -0.185 32.226 32.500 -0.149 0.000 0.728 97 K HN 0.445 8.679 8.250 -0.026 0.000 0.452 98 R N -5.684 114.632 120.500 -0.306 0.000 2.280 98 R HA -0.160 3.882 4.340 -0.497 0.000 0.207 98 R C 0.998 176.955 176.300 -0.572 0.000 1.043 98 R CA 2.263 58.063 56.100 -0.501 0.000 1.006 98 R CB -0.507 29.453 30.300 -0.568 0.000 0.885 98 R HN -0.091 8.001 8.270 -0.236 0.036 0.467 99 F N -2.545 117.327 119.950 -0.130 0.000 2.678 99 F HA 0.426 5.131 4.527 0.009 -0.173 0.305 99 F C -1.213 174.574 175.800 -0.022 0.000 1.090 99 F CA -0.814 57.174 58.000 -0.020 0.000 1.272 99 F CB 2.101 41.154 39.000 0.088 0.000 1.060 99 F HN 0.041 8.126 8.300 -0.046 0.188 0.576 100 V N 1.154 121.061 119.914 -0.012 0.000 2.364 100 V HA -0.060 4.166 4.120 0.177 0.000 0.272 100 V C -1.723 174.288 176.094 -0.138 0.000 1.036 100 V CA -0.157 62.157 62.300 0.023 0.000 0.880 100 V CB 0.310 32.150 31.823 0.027 0.000 0.991 100 V HN -0.849 7.085 8.190 -0.115 0.187 0.460 101 F N 7.553 127.590 119.950 0.145 0.000 2.450 101 F HA 0.337 5.037 4.527 0.133 -0.092 0.332 101 F C -1.043 174.855 175.800 0.163 0.000 1.093 101 F CA -1.336 56.765 58.000 0.169 0.000 1.003 101 F CB 3.400 42.544 39.000 0.240 0.000 1.151 101 F HN 0.940 9.478 8.300 0.397 0.000 0.474 102 N N 3.060 121.951 118.700 0.319 0.000 2.645 102 N HA 0.154 4.990 4.740 0.160 0.000 0.233 102 N C -1.428 174.159 175.510 0.128 0.000 1.058 102 N CA -0.196 52.963 53.050 0.183 0.000 0.942 102 N CB 0.911 39.463 38.487 0.108 0.000 1.210 102 N HN 1.045 9.518 8.380 0.347 0.114 0.512 103 K N 7.603 128.026 120.400 0.039 0.000 2.278 103 K HA 0.184 4.264 4.320 -0.663 -0.158 0.289 103 K C -1.132 175.367 176.600 -0.169 0.000 1.080 103 K CA 0.288 56.396 56.287 -0.298 0.000 0.934 103 K CB 0.063 32.384 32.500 -0.299 0.000 1.093 103 K HN 0.295 8.617 8.250 0.121 0.000 0.459 104 I N 7.225 127.706 120.570 -0.147 0.000 2.577 104 I HA 0.506 4.904 4.170 -0.019 -0.239 0.305 104 I C -0.803 175.265 176.117 -0.082 0.000 0.986 104 I CA -1.192 60.080 61.300 -0.046 0.000 1.189 104 I CB 2.674 40.705 38.000 0.051 0.000 1.355 104 I HN 1.087 9.083 8.210 -0.187 0.102 0.476 105 E N 2.799 122.977 120.200 -0.037 0.000 2.731 105 E HA 0.441 4.902 4.350 -0.052 -0.142 0.248 105 E C 0.068 176.659 176.600 -0.015 0.000 1.084 105 E CA -0.717 55.662 56.400 -0.035 0.000 0.776 105 E CB 0.152 29.839 29.700 -0.022 0.000 1.404 105 E HN -0.186 8.167 8.360 -0.013 0.000 0.395 106 I N 0.255 120.813 120.570 -0.020 0.000 2.163 106 I HA -0.297 3.871 4.170 -0.003 0.000 0.240 106 I C 0.099 176.208 176.117 -0.013 0.000 1.081 106 I CA 2.344 63.635 61.300 -0.014 0.000 1.353 106 I CB 0.260 38.246 38.000 -0.023 0.000 1.054 106 I HN 0.228 8.420 8.210 -0.031 0.000 0.407 107 N N 0.263 118.951 118.700 -0.020 0.000 2.289 107 N HA 0.003 4.738 4.740 -0.009 0.000 0.109 107 N C 0.503 176.006 175.510 -0.011 0.000 1.647 107 N CA -0.499 52.541 53.050 -0.015 0.000 1.181 107 N CB -0.176 38.298 38.487 -0.021 0.000 1.080 107 N HN -0.441 7.922 8.380 -0.028 0.000 0.310 108 N N -1.145 117.547 118.700 -0.014 0.000 2.356 108 N HA -0.090 4.650 4.740 0.001 0.000 0.178 108 N C -0.912 174.592 175.510 -0.011 0.000 1.075 108 N CA 0.625 53.670 53.050 -0.007 0.000 0.889 108 N CB 0.839 39.323 38.487 -0.006 0.000 0.999 108 N HN -0.018 8.350 8.380 -0.019 0.000 0.464 109 K N -0.157 120.229 120.400 -0.023 0.000 2.123 109 K HA 0.338 4.652 4.320 -0.010 0.000 0.259 109 K C -0.868 175.714 176.600 -0.031 0.000 0.960 109 K CA -2.170 54.102 56.287 -0.025 0.000 0.872 109 K CB 1.545 34.016 32.500 -0.049 0.000 1.079 109 K HN -0.305 8.262 8.250 -0.029 -0.334 0.440 110 L N -1.572 119.640 121.223 -0.017 0.000 2.325 110 L HA 0.774 5.184 4.340 -0.092 -0.125 0.278 110 L C -0.841 175.999 176.870 -0.049 0.000 1.023 110 L CA -1.514 53.278 54.840 -0.080 0.000 0.811 110 L CB 1.619 43.586 42.059 -0.154 0.000 1.249 110 L HN 0.585 8.828 8.230 0.022 0.000 0.431 111 E N -1.413 118.720 120.200 -0.112 0.000 2.212 111 E HA 0.504 4.971 4.350 0.195 0.000 0.268 111 E C -1.331 175.272 176.600 0.006 0.000 0.902 111 E CA -2.379 54.045 56.400 0.041 0.000 0.779 111 E CB 3.210 32.894 29.700 -0.027 0.000 1.172 111 E HN 0.849 9.004 8.360 -0.150 0.115 0.409 112 F N 2.194 122.352 119.950 0.347 0.000 2.311 112 F HA 0.415 5.244 4.527 0.241 -0.157 0.371 112 F C -0.968 175.074 175.800 0.403 0.000 1.083 112 F CA -0.973 57.197 58.000 0.284 0.000 1.113 112 F CB 0.865 39.875 39.000 0.017 0.000 1.349 112 F HN 0.814 9.499 8.300 0.643 0.000 0.470 113 E N 5.434 125.855 120.200 0.368 0.000 2.266 113 E HA 0.421 4.738 4.350 -0.336 -0.168 0.277 113 E C -1.030 175.659 176.600 0.147 0.000 1.018 113 E CA -1.570 54.803 56.400 -0.045 0.000 0.840 113 E CB 2.850 32.382 29.700 -0.280 0.000 1.082 113 E HN 0.528 9.074 8.360 0.310 0.000 0.395 114 S N 5.020 120.777 115.700 0.095 0.000 2.523 114 S HA 0.026 4.400 4.470 -0.159 0.000 0.275 114 S C -0.301 174.243 174.600 -0.092 0.000 1.281 114 S CA -0.153 58.035 58.200 -0.020 0.000 1.050 114 S CB 1.111 64.353 63.200 0.070 0.000 0.937 114 S HN 0.528 8.876 8.310 0.064 0.000 0.492 115 A N 7.492 130.206 122.820 -0.177 0.000 1.968 115 A HA -0.148 4.121 4.320 -0.085 0.000 0.217 115 A C 1.402 178.848 177.584 -0.231 0.000 1.169 115 A CA 2.633 54.581 52.037 -0.147 0.000 0.638 115 A CB -0.176 18.749 19.000 -0.124 0.000 0.812 115 A HN 0.209 8.202 8.150 -0.262 0.000 0.446 116 Q N -1.699 117.867 119.800 -0.391 0.000 2.167 116 Q HA -0.160 3.865 4.340 -0.525 0.000 0.202 116 Q C -0.073 175.413 176.000 -0.856 0.000 0.970 116 Q CA 1.976 57.372 55.803 -0.679 0.000 0.855 116 Q CB 0.650 28.829 28.738 -0.931 0.000 0.911 116 Q HN -0.085 7.936 8.270 -0.398 0.011 0.438 117 F N -1.234 118.624 119.950 -0.154 0.000 2.552 117 F HA 0.378 4.813 4.527 -0.154 0.000 0.369 117 F C -2.505 173.306 175.800 0.019 0.000 1.112 117 F CA -4.049 53.865 58.000 -0.144 0.000 1.129 117 F CB 0.709 39.499 39.000 -0.351 0.000 1.360 117 F HN -0.728 7.311 8.300 -0.238 0.118 0.473 118 P HA -0.065 4.381 4.420 0.043 0.000 0.265 118 P C -0.558 176.874 177.300 0.220 0.000 1.193 118 P CA 0.381 63.557 63.100 0.127 0.000 0.765 118 P CB -0.009 31.746 31.700 0.091 0.000 0.823 119 N N -2.459 116.256 118.700 0.026 0.000 2.948 119 N HA -0.436 4.282 4.740 -0.116 -0.047 0.239 119 N C -1.432 174.020 175.510 -0.096 0.000 0.954 119 N CA 1.782 54.820 53.050 -0.020 0.000 0.941 119 N CB -0.323 38.222 38.487 0.098 0.000 1.101 119 N HN 0.644 9.364 8.380 -0.090 -0.395 0.579 120 W N -2.015 119.162 121.300 -0.205 0.000 2.329 120 W HA 0.373 5.250 4.660 0.096 -0.160 0.312 120 W C -0.885 175.562 176.519 -0.119 0.000 1.054 120 W CA -0.608 56.714 57.345 -0.038 0.000 1.245 120 W CB 0.362 29.859 29.460 0.062 0.000 1.255 120 W HN -0.604 7.605 8.180 0.174 0.076 0.436 121 Y N 0.673 121.156 120.300 0.304 0.000 2.587 121 Y HA 0.831 5.816 4.550 0.368 -0.214 0.337 121 Y C 0.242 176.315 175.900 0.288 0.000 1.065 121 Y CA -2.456 55.824 58.100 0.301 0.000 1.126 121 Y CB 3.532 42.120 38.460 0.214 0.000 1.279 121 Y HN 0.981 9.528 8.280 0.445 0.000 0.489 122 I N 1.554 122.387 120.570 0.439 0.000 2.517 122 I HA -0.148 4.250 4.170 0.201 -0.108 0.285 122 I C -0.465 175.814 176.117 0.270 0.000 1.106 122 I CA 1.717 63.158 61.300 0.234 0.000 1.402 122 I CB -0.532 37.433 38.000 -0.059 0.000 1.399 122 I HN -0.186 8.326 8.210 0.503 0.000 0.535 123 S N 8.382 124.108 115.700 0.043 0.000 2.600 123 S HA 1.184 5.915 4.470 0.017 -0.251 0.300 123 S C -0.970 173.244 174.600 -0.643 0.000 1.087 123 S CA -2.181 55.936 58.200 -0.138 0.000 0.965 123 S CB 3.468 66.655 63.200 -0.022 0.000 1.089 123 S HN 0.976 9.167 8.310 -0.019 0.108 0.496 124 T N 1.388 115.668 114.554 -0.456 0.000 2.956 124 T HA 0.309 4.123 4.350 -0.893 0.000 0.312 124 T C -0.921 173.701 174.700 -0.130 0.000 1.151 124 T CA -0.728 61.106 62.100 -0.442 0.000 1.024 124 T CB 3.067 71.846 68.868 -0.150 0.000 1.140 124 T HN 0.236 8.326 8.240 -0.251 0.000 0.473 125 S N 3.187 118.935 115.700 0.080 0.000 2.593 125 S HA 0.103 4.784 4.470 0.149 -0.122 0.269 125 S C 1.365 175.998 174.600 0.054 0.000 1.334 125 S CA -0.074 58.214 58.200 0.147 0.000 1.015 125 S CB 0.676 64.011 63.200 0.226 0.000 0.912 125 S HN 0.683 9.083 8.310 0.149 0.000 0.541 126 Q N 2.497 122.324 119.800 0.045 0.000 2.167 126 Q HA -0.291 4.052 4.340 0.004 0.000 0.202 126 Q C 1.107 177.144 176.000 0.061 0.000 0.970 126 Q CA 2.785 58.607 55.803 0.030 0.000 0.855 126 Q CB 0.094 28.846 28.738 0.024 0.000 0.911 126 Q HN 0.561 8.864 8.270 0.056 0.000 0.438 127 A N -0.498 122.363 122.820 0.069 0.000 2.492 127 A HA -0.108 4.254 4.320 0.069 0.000 0.236 127 A C -0.734 176.905 177.584 0.092 0.000 1.078 127 A CA 0.113 52.195 52.037 0.075 0.000 0.773 127 A CB 0.567 19.608 19.000 0.069 0.000 1.023 127 A HN -0.371 7.799 8.150 0.070 0.022 0.504 128 E N 0.228 120.486 120.200 0.097 0.000 2.313 128 E HA -0.185 4.250 4.350 0.140 0.000 0.272 128 E C 0.246 176.897 176.600 0.085 0.000 1.038 128 E CA -0.311 56.159 56.400 0.117 0.000 0.863 128 E CB 0.666 30.440 29.700 0.124 0.000 1.060 128 E HN -0.052 8.355 8.360 0.079 0.000 0.402 129 N N 2.287 121.034 118.700 0.080 0.000 2.818 129 N HA -0.378 4.397 4.740 0.059 0.000 0.250 129 N C -1.754 173.799 175.510 0.073 0.000 1.108 129 N CA 1.554 54.643 53.050 0.066 0.000 0.745 129 N CB -0.673 37.848 38.487 0.056 0.000 1.104 129 N HN 0.478 8.909 8.380 0.086 0.000 0.557 130 M N -0.764 118.886 119.600 0.084 0.000 2.233 130 M HA 0.354 4.908 4.480 0.122 0.000 0.355 130 M C -2.283 174.088 176.300 0.119 0.000 1.191 130 M CA -3.541 51.830 55.300 0.119 0.000 1.101 130 M CB -0.061 32.629 32.600 0.149 0.000 1.592 130 M HN -0.743 7.565 8.290 0.077 0.028 0.461 131 P HA 0.247 4.874 4.420 0.100 -0.147 0.275 131 P C -0.957 176.428 177.300 0.142 0.000 1.266 131 P CA -0.957 62.235 63.100 0.154 0.000 0.793 131 P CB 0.742 32.552 31.700 0.184 0.000 1.074 132 V N -1.276 118.681 119.914 0.073 0.000 2.439 132 V HA 0.032 3.994 4.120 -0.264 0.000 0.282 132 V C -0.560 175.571 176.094 0.063 0.000 1.039 132 V CA -0.272 61.986 62.300 -0.069 0.000 0.913 132 V CB 1.008 32.782 31.823 -0.082 0.000 0.983 132 V HN -0.373 7.870 8.190 0.087 0.000 0.460 133 F N 0.960 120.966 119.950 0.093 0.000 2.692 133 F HA 0.523 5.109 4.527 0.098 0.000 0.320 133 F C -2.740 173.157 175.800 0.161 0.000 1.123 133 F CA -3.348 54.718 58.000 0.111 0.000 0.961 133 F CB 1.530 40.590 39.000 0.100 0.000 1.383 133 F HN 0.212 8.046 8.300 -0.777 0.000 0.483 134 L N 0.431 121.939 121.223 0.475 0.000 2.275 134 L HA 0.559 5.264 4.340 0.388 -0.132 0.288 134 L C 0.062 177.301 176.870 0.616 0.000 1.046 134 L CA -0.851 54.276 54.840 0.477 0.000 0.805 134 L CB 1.914 44.223 42.059 0.416 0.000 1.193 134 L HN 0.287 8.800 8.230 0.473 0.000 0.426 135 G N 4.212 113.280 108.800 0.448 0.000 2.519 135 G HA2 0.404 4.438 3.960 0.123 0.000 0.307 135 G HA3 0.404 4.484 3.960 0.199 0.000 0.307 135 G C -2.074 172.672 174.900 -0.256 0.000 1.266 135 G CA -0.661 44.533 45.100 0.158 0.000 0.970 135 G HN 0.738 9.271 8.290 0.404 0.000 0.481 136 G N -0.667 107.627 108.800 -0.844 0.000 3.453 136 G HA2 0.163 3.778 3.960 -0.850 0.000 0.263 136 G HA3 0.163 3.042 3.960 -1.802 0.000 0.263 136 G C -0.538 174.110 174.900 -0.420 0.000 1.060 136 G CA -0.061 44.405 45.100 -1.058 0.000 0.793 136 G HN 0.462 8.308 8.290 -0.740 0.000 0.532 137 T N -1.207 113.214 114.554 -0.222 0.000 3.390 137 T HA 0.113 4.394 4.350 -0.115 0.000 0.351 137 T C -0.823 173.833 174.700 -0.073 0.000 1.759 137 T CA -1.846 60.183 62.100 -0.118 0.000 1.561 137 T CB -0.588 68.222 68.868 -0.097 0.000 1.011 137 T HN -0.570 7.483 8.240 -0.193 0.071 0.689 138 K N 5.448 125.804 120.400 -0.074 0.000 2.412 138 K HA -0.555 3.666 4.320 -0.166 0.000 0.281 138 K C 1.147 177.663 176.600 -0.139 0.000 1.027 138 K CA 0.888 57.074 56.287 -0.170 0.000 0.989 138 K CB -0.117 32.145 32.500 -0.396 0.000 0.935 138 K HN 0.197 8.428 8.250 -0.031 0.000 0.475 139 G N 5.852 114.568 108.800 -0.139 0.000 2.143 139 G HA2 -0.307 3.585 3.960 -0.113 0.000 0.249 139 G HA3 -0.307 3.592 3.960 -0.101 0.000 0.249 139 G C -0.780 174.075 174.900 -0.074 0.000 0.981 139 G CA -0.242 44.794 45.100 -0.107 0.000 0.665 139 G HN 0.532 8.729 8.290 -0.155 0.000 0.528 140 G N 0.179 108.940 108.800 -0.065 0.000 3.286 140 G HA2 0.128 4.063 3.960 -0.041 0.000 0.173 140 G HA3 0.128 4.066 3.960 -0.037 0.000 0.173 140 G C -0.404 174.476 174.900 -0.034 0.000 1.704 140 G CA -0.395 44.679 45.100 -0.043 0.000 1.041 140 G HN -0.520 7.680 8.290 -0.073 0.046 0.561 141 Q N -0.331 119.460 119.800 -0.015 0.000 2.107 141 Q HA -0.042 4.290 4.340 -0.013 0.000 0.195 141 Q C -0.267 175.735 176.000 0.004 0.000 0.964 141 Q CA 1.306 57.107 55.803 -0.003 0.000 0.833 141 Q CB 0.624 29.369 28.738 0.011 0.000 0.910 141 Q HN 0.199 8.464 8.270 -0.009 0.000 0.465 142 D N -0.414 120.006 120.400 0.034 0.000 2.382 142 D HA -0.082 4.588 4.640 0.051 0.000 0.245 142 D C -0.480 175.794 176.300 -0.044 0.000 1.120 142 D CA 0.506 54.536 54.000 0.050 0.000 0.890 142 D CB 0.817 41.731 40.800 0.190 0.000 1.201 142 D HN -0.442 7.955 8.370 0.045 0.000 0.433 143 I N 1.858 122.362 120.570 -0.111 0.000 2.668 143 I HA -0.222 3.820 4.170 -0.213 0.000 0.285 143 I C 0.024 175.985 176.117 -0.259 0.000 1.168 143 I CA 2.012 63.171 61.300 -0.235 0.000 1.424 143 I CB 0.002 37.791 38.000 -0.352 0.000 1.377 143 I HN 0.468 8.625 8.210 -0.089 0.000 0.560 144 T N 3.274 117.673 114.554 -0.258 0.000 3.043 144 T HA 0.226 4.724 4.350 -0.030 -0.166 0.272 144 T C -1.198 173.386 174.700 -0.194 0.000 0.990 144 T CA -1.116 60.885 62.100 -0.166 0.000 0.897 144 T CB 0.899 69.661 68.868 -0.177 0.000 1.111 144 T HN 0.138 8.225 8.240 -0.255 0.000 0.529 145 D N 0.235 120.414 120.400 -0.368 0.000 2.350 145 D HA 0.373 5.088 4.640 -0.074 -0.120 0.245 145 D C -2.437 173.578 176.300 -0.474 0.000 1.036 145 D CA -1.483 52.361 54.000 -0.260 0.000 0.848 145 D CB 2.014 42.698 40.800 -0.194 0.000 1.307 145 D HN -0.649 7.448 8.370 -0.455 0.000 0.469 146 F N -1.899 118.054 119.950 0.006 0.000 2.664 146 F HA 0.830 5.491 4.527 -0.017 -0.144 0.329 146 F C -0.818 174.988 175.800 0.010 0.000 1.090 146 F CA -1.283 56.728 58.000 0.019 0.000 0.978 146 F CB 4.923 43.974 39.000 0.086 0.000 1.378 146 F HN 0.837 9.245 8.300 0.180 0.000 0.495 147 T N -4.348 110.342 114.554 0.227 0.000 2.940 147 T HA 0.342 4.734 4.350 0.069 0.000 0.288 147 T C -1.634 173.107 174.700 0.067 0.000 1.045 147 T CA -1.935 60.224 62.100 0.098 0.000 1.018 147 T CB 2.685 71.581 68.868 0.047 0.000 1.151 147 T HN 0.590 9.009 8.240 0.298 0.000 0.529 148 M N 2.029 121.618 119.600 -0.020 0.000 2.204 148 M HA 0.706 5.302 4.480 -0.113 -0.184 0.293 148 M C -1.921 174.246 176.300 -0.222 0.000 0.994 148 M CA -0.750 54.465 55.300 -0.140 0.000 0.925 148 M CB 2.828 35.307 32.600 -0.201 0.000 1.577 148 M HN 0.259 8.538 8.290 -0.018 0.000 0.439 149 Q N 6.059 125.724 119.800 -0.224 0.000 2.339 149 Q HA 0.397 4.671 4.340 -0.110 0.000 0.268 149 Q C -1.141 174.753 176.000 -0.176 0.000 1.027 149 Q CA -1.311 54.402 55.803 -0.150 0.000 0.759 149 Q CB 2.128 30.842 28.738 -0.039 0.000 1.244 149 Q HN 0.471 8.628 8.270 -0.188 0.000 0.464 150 F N 4.471 124.442 119.950 0.035 0.000 2.456 150 F HA 0.185 4.900 4.527 0.030 -0.170 0.358 150 F C 0.922 176.734 175.800 0.020 0.000 1.095 150 F CA 0.768 58.785 58.000 0.029 0.000 1.216 150 F CB 0.372 39.392 39.000 0.033 0.000 1.125 150 F HN 0.359 8.693 8.300 0.057 0.000 0.549 151 V N 0.417 120.445 119.914 0.190 0.000 3.267 151 V HA 0.494 4.671 4.120 0.094 0.000 0.317 151 V C -0.101 176.049 176.094 0.093 0.000 1.131 151 V CA -2.325 60.037 62.300 0.104 0.000 1.031 151 V CB 1.701 33.553 31.823 0.050 0.000 1.159 151 V HN 0.062 8.374 8.190 0.204 0.000 0.454 152 S N 2.014 117.746 115.700 0.054 0.000 3.072 152 S HA 0.176 4.672 4.470 0.043 0.000 0.306 152 S C -0.677 173.941 174.600 0.030 0.000 1.207 152 S CA 0.372 58.596 58.200 0.039 0.000 1.008 152 S CB -1.564 61.651 63.200 0.026 0.000 1.390 152 S HN 0.119 8.455 8.310 0.043 0.000 0.523 153 S N 0.000 115.722 115.700 0.037 0.000 2.498 153 S HA 0.000 4.491 4.470 0.035 0.000 0.327 153 S CA 0.000 58.217 58.200 0.028 0.000 1.107 153 S CB 0.000 63.210 63.200 0.017 0.000 0.593 153 S HN 0.000 8.339 8.310 0.049 0.000 0.517