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 1c05_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLSEYGLQL QEKQKLRHMY GVNERQFRKT FEEAGKMPGK HGENFMILLE DATA SEQUENCE SRLDNLVYRL GLARTRRQAR QLVTHGHILV DGSRVNIPSY RVKPGQTIAV DATA SEQUENCE REKSRNLQVI KEALEANNYI PDYLSFDPEK MEGTYTRLPE RSELPAEINE DATA SEQUENCE ALIVEFYSR 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 3.123 123.524 120.400 0.001 0.000 2.315 2 K HA 0.113 4.435 4.320 0.004 0.000 0.291 2 K C -0.818 175.786 176.600 0.007 0.000 1.074 2 K CA -0.247 56.042 56.287 0.004 0.000 0.936 2 K CB -0.167 32.335 32.500 0.004 0.000 1.049 2 K HN -0.047 8.203 8.250 0.000 0.000 0.471 3 L N 5.334 126.563 121.223 0.009 0.000 2.490 3 L HA -0.064 4.286 4.340 0.016 0.000 0.274 3 L C 0.398 177.282 176.870 0.024 0.000 1.201 3 L CA 0.136 54.986 54.840 0.016 0.000 0.869 3 L CB 0.638 42.706 42.059 0.015 0.000 1.123 3 L HN 0.349 8.583 8.230 0.007 0.000 0.484 4 S N 4.421 120.143 115.700 0.037 0.000 2.641 4 S HA 0.053 4.544 4.470 0.035 0.000 0.261 4 S C 1.001 175.639 174.600 0.063 0.000 1.257 4 S CA -0.041 58.188 58.200 0.049 0.000 0.983 4 S CB 1.512 64.748 63.200 0.060 0.000 0.990 4 S HN -0.139 8.193 8.310 0.037 0.000 0.572 5 E N 1.939 122.179 120.200 0.067 0.000 2.152 5 E HA -0.237 4.128 4.350 0.025 0.000 0.192 5 E C 1.643 178.279 176.600 0.060 0.000 0.983 5 E CA 2.219 58.648 56.400 0.047 0.000 0.818 5 E CB -0.050 29.672 29.700 0.036 0.000 0.758 5 E HN 0.546 8.946 8.360 0.066 0.000 0.467 6 Y N -0.068 120.227 120.300 -0.010 0.000 2.181 6 Y HA -0.414 4.135 4.550 -0.001 0.000 0.284 6 Y C 1.396 177.277 175.900 -0.030 0.000 1.179 6 Y CA 2.844 60.938 58.100 -0.009 0.000 1.179 6 Y CB -0.160 38.299 38.460 -0.002 0.000 0.973 6 Y HN -0.548 7.850 8.280 0.219 0.014 0.519 7 G N -3.312 105.597 108.800 0.181 0.000 2.408 7 G HA2 -0.260 3.770 3.960 0.117 0.000 0.215 7 G HA3 -0.260 3.751 3.960 0.085 0.000 0.215 7 G C 0.864 175.747 174.900 -0.028 0.000 1.156 7 G CA 1.527 46.678 45.100 0.085 0.000 0.793 7 G HN -0.616 7.768 8.290 0.188 0.018 0.535 8 L N 1.444 122.651 121.223 -0.027 0.000 2.141 8 L HA -0.441 3.873 4.340 -0.043 0.000 0.209 8 L C 1.958 178.768 176.870 -0.101 0.000 1.094 8 L CA 2.379 57.189 54.840 -0.050 0.000 0.763 8 L CB -0.779 41.265 42.059 -0.026 0.000 0.908 8 L HN -0.935 7.201 8.230 0.004 0.097 0.437 9 Q N -1.033 118.678 119.800 -0.149 0.000 1.975 9 Q HA -0.420 3.830 4.340 -0.150 0.000 0.205 9 Q C 2.586 178.409 176.000 -0.295 0.000 0.990 9 Q CA 3.321 58.995 55.803 -0.215 0.000 0.845 9 Q CB -0.108 28.456 28.738 -0.290 0.000 0.913 9 Q HN 0.110 8.285 8.270 -0.138 0.013 0.420 10 L N -1.135 119.848 121.223 -0.399 0.000 2.079 10 L HA -0.376 3.583 4.340 -0.636 0.000 0.210 10 L C 1.795 178.492 176.870 -0.288 0.000 1.081 10 L CA 2.933 57.493 54.840 -0.466 0.000 0.752 10 L CB -0.231 41.560 42.059 -0.447 0.000 0.896 10 L HN -0.581 7.396 8.230 -0.421 0.000 0.433 11 Q N -0.788 118.902 119.800 -0.184 0.000 2.045 11 Q HA -0.506 3.772 4.340 -0.103 0.000 0.206 11 Q C 2.207 178.144 176.000 -0.105 0.000 0.991 11 Q CA 3.593 59.328 55.803 -0.113 0.000 0.851 11 Q CB -0.336 28.361 28.738 -0.069 0.000 0.911 11 Q HN -0.070 8.014 8.270 -0.171 0.083 0.418 12 E N -1.561 118.578 120.200 -0.102 0.000 2.097 12 E HA -0.443 3.890 4.350 -0.029 0.000 0.196 12 E C 2.041 178.604 176.600 -0.062 0.000 1.000 12 E CA 3.037 59.403 56.400 -0.058 0.000 0.804 12 E CB -0.539 29.136 29.700 -0.042 0.000 0.740 12 E HN -0.407 7.884 8.360 -0.115 0.000 0.454 13 K N -0.457 119.849 120.400 -0.157 0.000 2.097 13 K HA -0.414 3.878 4.320 -0.047 0.000 0.206 13 K C 2.283 178.754 176.600 -0.215 0.000 1.049 13 K CA 3.185 59.343 56.287 -0.215 0.000 0.933 13 K CB -0.280 31.926 32.500 -0.490 0.000 0.717 13 K HN -0.735 7.290 8.250 -0.220 0.092 0.442 14 Q N -1.450 118.229 119.800 -0.200 0.000 2.096 14 Q HA -0.362 3.832 4.340 -0.244 0.000 0.204 14 Q C 2.212 178.178 176.000 -0.058 0.000 0.982 14 Q CA 3.367 59.081 55.803 -0.150 0.000 0.850 14 Q CB -0.107 28.590 28.738 -0.068 0.000 0.901 14 Q HN -0.093 7.956 8.270 -0.203 0.099 0.422 15 K N -0.198 120.193 120.400 -0.014 0.000 1.967 15 K HA -0.345 4.008 4.320 0.055 0.000 0.212 15 K C 2.197 178.815 176.600 0.031 0.000 1.044 15 K CA 3.023 59.324 56.287 0.024 0.000 0.942 15 K CB -0.201 32.306 32.500 0.012 0.000 0.726 15 K HN -0.632 7.508 8.250 -0.033 0.090 0.440 16 L N -1.890 119.379 121.223 0.077 0.000 2.357 16 L HA -0.301 4.067 4.340 0.047 0.000 0.220 16 L C 1.533 178.561 176.870 0.263 0.000 1.123 16 L CA 2.439 57.377 54.840 0.164 0.000 0.782 16 L CB -0.341 41.913 42.059 0.325 0.000 0.910 16 L HN -0.446 7.827 8.230 0.072 0.000 0.442 17 R N -1.828 118.775 120.500 0.171 0.000 2.052 17 R HA -0.256 4.372 4.340 0.480 0.000 0.224 17 R C 1.662 177.940 176.300 -0.036 0.000 1.149 17 R CA 3.025 59.190 56.100 0.109 0.000 0.962 17 R CB 0.253 30.384 30.300 -0.281 0.000 0.856 17 R HN -0.475 7.638 8.270 0.052 0.189 0.433 18 H N -1.710 117.392 119.070 0.053 0.000 2.547 18 H HA -0.097 4.482 4.556 0.038 0.000 0.274 18 H C 0.559 175.866 175.328 -0.034 0.000 1.024 18 H CA 1.292 57.349 56.048 0.016 0.000 1.155 18 H CB -0.436 29.322 29.762 -0.007 0.000 1.344 18 H HN -0.406 7.788 8.280 -0.144 0.000 0.598 19 M N -0.307 119.289 119.600 -0.007 0.000 2.472 19 M HA -0.262 4.100 4.480 -0.197 0.000 0.267 19 M C 0.507 176.655 176.300 -0.254 0.000 1.126 19 M CA 2.649 57.797 55.300 -0.253 0.000 1.082 19 M CB 0.531 32.815 32.600 -0.527 0.000 1.177 19 M HN -0.551 7.526 8.290 0.011 0.220 0.485 20 Y N -3.958 116.395 120.300 0.089 0.000 2.502 20 Y HA 0.028 4.622 4.550 0.074 0.000 0.295 20 Y C 0.058 175.998 175.900 0.067 0.000 1.193 20 Y CA -0.514 57.630 58.100 0.073 0.000 1.295 20 Y CB -0.700 37.796 38.460 0.060 0.000 1.059 20 Y HN 0.031 8.032 8.280 -0.465 0.000 0.514 21 G N -0.667 108.232 108.800 0.165 0.000 2.452 21 G HA2 -0.422 3.635 3.960 0.163 0.000 0.275 21 G HA3 -0.422 3.618 3.960 0.134 0.000 0.275 21 G C -0.529 174.468 174.900 0.161 0.000 1.131 21 G CA -0.211 44.982 45.100 0.154 0.000 1.031 21 G HN -0.146 8.189 8.290 0.110 0.022 0.511 22 V N 0.211 120.234 119.914 0.182 0.000 2.334 22 V HA 0.027 4.242 4.120 0.158 0.000 0.267 22 V C -0.606 175.624 176.094 0.228 0.000 1.040 22 V CA -2.392 60.029 62.300 0.202 0.000 0.866 22 V CB -1.425 30.535 31.823 0.228 0.000 1.019 22 V HN -0.255 8.043 8.190 0.180 0.000 0.468 23 N N 7.347 126.154 118.700 0.179 0.000 2.273 23 N HA -0.251 4.567 4.740 0.131 0.000 0.227 23 N C 0.921 176.559 175.510 0.213 0.000 1.292 23 N CA 0.446 53.591 53.050 0.159 0.000 0.875 23 N CB 0.849 39.413 38.487 0.128 0.000 1.105 23 N HN 0.152 8.623 8.380 0.152 0.000 0.434 24 E N 2.413 122.703 120.200 0.151 0.000 2.031 24 E HA -0.431 4.023 4.350 0.173 0.000 0.193 24 E C 1.922 178.656 176.600 0.222 0.000 0.994 24 E CA 4.151 60.645 56.400 0.156 0.000 0.800 24 E CB 0.271 30.008 29.700 0.060 0.000 0.752 24 E HN 0.449 8.872 8.360 0.106 0.000 0.447 25 R N -1.235 119.364 120.500 0.166 0.000 2.096 25 R HA -0.332 4.103 4.340 0.158 0.000 0.240 25 R C 2.339 178.761 176.300 0.203 0.000 1.139 25 R CA 3.571 59.768 56.100 0.162 0.000 0.952 25 R CB -0.629 29.742 30.300 0.119 0.000 0.854 25 R HN 0.064 8.413 8.270 0.132 0.000 0.436 26 Q N -2.148 117.773 119.800 0.202 0.000 2.224 26 Q HA -0.221 4.216 4.340 0.160 0.000 0.203 26 Q C 2.455 178.630 176.000 0.292 0.000 0.970 26 Q CA 3.008 58.929 55.803 0.196 0.000 0.865 26 Q CB -0.830 27.997 28.738 0.149 0.000 0.922 26 Q HN 0.269 8.649 8.270 0.183 0.000 0.445 27 F N 1.494 121.590 119.950 0.243 0.000 2.039 27 F HA -0.316 4.562 4.527 0.586 0.000 0.294 27 F C 1.636 177.665 175.800 0.381 0.000 1.130 27 F CA 3.339 61.574 58.000 0.392 0.000 1.189 27 F CB 0.202 39.364 39.000 0.271 0.000 0.983 27 F HN 0.012 8.436 8.300 0.444 0.142 0.471 28 R N -0.876 119.982 120.500 0.598 0.000 2.081 28 R HA -0.391 4.246 4.340 0.495 0.000 0.235 28 R C 2.083 178.578 176.300 0.325 0.000 1.131 28 R CA 3.212 59.572 56.100 0.435 0.000 0.960 28 R CB 0.090 30.580 30.300 0.315 0.000 0.856 28 R HN 0.185 8.767 8.270 0.521 0.000 0.436 29 K N -1.522 119.041 120.400 0.272 0.000 1.973 29 K HA -0.245 4.171 4.320 0.160 0.000 0.212 29 K C 2.179 178.902 176.600 0.206 0.000 1.047 29 K CA 2.944 59.347 56.287 0.193 0.000 0.937 29 K CB -0.569 32.021 32.500 0.150 0.000 0.721 29 K HN 0.171 8.482 8.250 0.277 0.106 0.440 30 T N 1.708 116.398 114.554 0.226 0.000 2.848 30 T HA -0.402 4.006 4.350 0.096 0.000 0.269 30 T C 1.952 176.835 174.700 0.305 0.000 1.081 30 T CA 3.914 66.132 62.100 0.197 0.000 1.125 30 T CB -0.396 68.562 68.868 0.150 0.000 0.848 30 T HN -0.360 7.907 8.240 0.232 0.112 0.503 31 F N 3.160 123.242 119.950 0.219 0.000 2.016 31 F HA -0.318 4.378 4.527 0.283 0.000 0.290 31 F C 1.908 177.759 175.800 0.085 0.000 1.166 31 F CA 3.576 61.637 58.000 0.101 0.000 1.156 31 F CB 0.189 39.050 39.000 -0.231 0.000 0.995 31 F HN -0.476 7.935 8.300 0.470 0.172 0.477 32 E N -1.941 118.421 120.200 0.269 0.000 2.394 32 E HA -0.376 4.082 4.350 0.180 0.000 0.202 32 E C 1.558 178.179 176.600 0.035 0.000 1.029 32 E CA 2.621 59.103 56.400 0.136 0.000 0.855 32 E CB -0.640 29.114 29.700 0.090 0.000 0.770 32 E HN -0.442 8.106 8.360 0.312 0.000 0.527 33 E N -3.209 117.005 120.200 0.024 0.000 2.250 33 E HA -0.005 4.324 4.350 -0.034 0.000 0.192 33 E C 1.416 177.938 176.600 -0.129 0.000 0.986 33 E CA 1.475 57.854 56.400 -0.034 0.000 0.849 33 E CB 0.394 30.094 29.700 -0.000 0.000 0.797 33 E HN -0.506 7.797 8.360 0.086 0.108 0.482 34 A N -0.392 122.313 122.820 -0.191 0.000 2.067 34 A HA 0.060 4.228 4.320 -0.254 0.000 0.217 34 A C 1.948 179.142 177.584 -0.650 0.000 1.156 34 A CA 2.004 53.834 52.037 -0.346 0.000 0.683 34 A CB -0.354 18.477 19.000 -0.283 0.000 0.808 34 A HN 0.449 8.399 8.150 -0.114 0.132 0.455 35 G N -3.689 104.627 108.800 -0.806 0.000 2.807 35 G HA2 -0.201 2.990 3.960 -1.281 0.000 0.207 35 G HA3 -0.201 3.524 3.960 -0.391 0.000 0.207 35 G C 0.363 175.067 174.900 -0.327 0.000 1.151 35 G CA 0.689 45.318 45.100 -0.785 0.000 0.800 35 G HN -0.507 7.441 8.290 -0.519 0.031 0.523 36 K N -1.374 118.868 120.400 -0.264 0.000 2.099 36 K HA -0.024 4.223 4.320 -0.121 0.000 0.203 36 K C 0.476 176.982 176.600 -0.156 0.000 1.047 36 K CA 0.348 56.540 56.287 -0.158 0.000 0.963 36 K CB 0.292 32.718 32.500 -0.123 0.000 0.759 36 K HN -0.644 7.293 8.250 -0.299 0.133 0.451 37 M N 1.168 120.656 119.600 -0.187 0.000 2.200 37 M HA 0.227 4.632 4.480 -0.125 0.000 0.355 37 M C -1.871 174.338 176.300 -0.153 0.000 1.283 37 M CA -1.884 53.323 55.300 -0.156 0.000 1.124 37 M CB -0.745 31.757 32.600 -0.163 0.000 1.625 37 M HN -0.736 7.419 8.290 -0.224 0.000 0.463 38 P HA 0.011 4.378 4.420 -0.089 0.000 0.281 38 P C -0.413 176.839 177.300 -0.081 0.000 1.252 38 P CA -0.023 63.025 63.100 -0.087 0.000 0.778 38 P CB 0.171 31.833 31.700 -0.063 0.000 0.895 39 G N 1.746 110.505 108.800 -0.069 0.000 2.525 39 G HA2 -0.221 3.716 3.960 -0.038 0.000 0.234 39 G HA3 -0.221 3.701 3.960 -0.063 0.000 0.234 39 G C -2.057 172.820 174.900 -0.039 0.000 3.352 39 G CA -0.332 44.736 45.100 -0.053 0.000 0.863 39 G HN -0.239 8.013 8.290 -0.064 0.000 0.529 40 K N -0.679 119.713 120.400 -0.012 0.000 6.088 40 K HA -0.434 3.911 4.320 0.043 0.000 0.624 40 K C -0.397 176.225 176.600 0.037 0.000 1.685 40 K CA 0.139 56.441 56.287 0.025 0.000 1.516 40 K CB -0.134 32.382 32.500 0.027 0.000 1.815 40 K HN 0.101 8.345 8.250 -0.010 0.000 0.319 41 H N 3.189 122.227 119.070 -0.054 0.000 2.289 41 H HA -0.455 4.009 4.556 -0.153 0.000 0.294 41 H C 1.801 177.067 175.328 -0.104 0.000 1.095 41 H CA 4.034 60.008 56.048 -0.123 0.000 1.256 41 H CB 0.315 29.991 29.762 -0.143 0.000 1.359 41 H HN 0.405 8.766 8.280 0.134 0.000 0.487 42 G N -2.622 106.299 108.800 0.202 0.000 2.553 42 G HA2 -0.415 3.691 3.960 0.243 0.000 0.218 42 G HA3 -0.415 3.647 3.960 0.170 0.000 0.218 42 G C 1.403 176.400 174.900 0.162 0.000 1.195 42 G CA 2.122 47.339 45.100 0.194 0.000 0.779 42 G HN 0.216 8.619 8.290 0.187 0.000 0.577 43 E N 2.419 122.671 120.200 0.087 0.000 2.065 43 E HA -0.373 4.005 4.350 0.047 0.000 0.201 43 E C 2.366 178.966 176.600 0.000 0.000 1.016 43 E CA 3.265 59.687 56.400 0.035 0.000 0.818 43 E CB -0.278 29.421 29.700 -0.000 0.000 0.749 43 E HN -0.430 7.977 8.360 0.078 0.000 0.453 44 N N -0.806 117.870 118.700 -0.040 0.000 2.021 44 N HA -0.371 4.292 4.740 -0.128 0.000 0.198 44 N C 2.113 177.588 175.510 -0.058 0.000 1.041 44 N CA 2.816 55.801 53.050 -0.108 0.000 0.862 44 N CB -0.748 37.601 38.487 -0.229 0.000 1.048 44 N HN -0.584 7.772 8.380 -0.041 0.000 0.427 45 F N 2.428 122.289 119.950 -0.147 0.000 2.120 45 F HA -0.328 4.101 4.527 -0.162 0.000 0.300 45 F C 1.634 177.391 175.800 -0.071 0.000 1.095 45 F CA 3.370 61.298 58.000 -0.120 0.000 1.249 45 F CB 0.088 39.057 39.000 -0.051 0.000 0.995 45 F HN -0.294 8.092 8.300 0.144 0.000 0.480 46 M N -4.454 115.140 119.600 -0.011 0.000 2.557 46 M HA -0.285 4.112 4.480 -0.138 0.000 0.259 46 M C 1.257 177.477 176.300 -0.134 0.000 1.086 46 M CA 2.813 58.069 55.300 -0.074 0.000 1.096 46 M CB -0.084 32.544 32.600 0.046 0.000 1.424 46 M HN -0.186 8.098 8.290 0.131 0.085 0.488 47 I N -1.442 119.037 120.570 -0.151 0.000 3.081 47 I HA -0.254 3.825 4.170 -0.152 0.000 0.274 47 I C 1.409 177.413 176.117 -0.188 0.000 1.178 47 I CA 2.011 63.214 61.300 -0.161 0.000 1.460 47 I CB 0.862 38.769 38.000 -0.155 0.000 1.137 47 I HN 0.027 7.930 8.210 -0.131 0.228 0.443 48 L N 0.216 121.299 121.223 -0.233 0.000 2.095 48 L HA -0.196 4.034 4.340 -0.184 0.000 0.204 48 L C 2.221 178.932 176.870 -0.264 0.000 1.080 48 L CA 2.627 57.328 54.840 -0.231 0.000 0.759 48 L CB -0.370 41.553 42.059 -0.226 0.000 0.914 48 L HN 0.072 8.154 8.230 -0.246 0.000 0.439 49 L N -3.461 117.526 121.223 -0.392 0.000 2.089 49 L HA -0.548 3.604 4.340 -0.312 0.000 0.213 49 L C 1.639 178.352 176.870 -0.261 0.000 1.079 49 L CA 3.431 58.069 54.840 -0.337 0.000 0.758 49 L CB -0.411 41.439 42.059 -0.347 0.000 0.891 49 L HN -0.495 7.425 8.230 -0.516 0.000 0.433 50 E N -3.041 117.010 120.200 -0.247 0.000 2.140 50 E HA -0.268 4.078 4.350 -0.358 -0.211 0.191 50 E C 1.876 178.416 176.600 -0.101 0.000 0.973 50 E CA 1.938 58.200 56.400 -0.229 0.000 0.829 50 E CB 0.116 29.720 29.700 -0.161 0.000 0.781 50 E HN -0.038 8.166 8.360 -0.229 0.019 0.466 51 S N -1.073 114.592 115.700 -0.058 0.000 2.465 51 S HA -0.277 4.303 4.470 0.184 0.000 0.241 51 S C 0.840 175.434 174.600 -0.010 0.000 1.000 51 S CA 2.609 60.827 58.200 0.030 0.000 0.964 51 S CB -0.084 63.090 63.200 -0.045 0.000 0.763 51 S HN -0.740 7.418 8.310 -0.105 0.089 0.512 52 R N 1.639 122.103 120.500 -0.059 0.000 2.481 52 R HA -0.366 3.954 4.340 -0.033 0.000 0.291 52 R C 0.885 177.189 176.300 0.008 0.000 0.934 52 R CA 0.814 56.895 56.100 -0.032 0.000 1.116 52 R CB -0.415 29.863 30.300 -0.037 0.000 0.895 52 R HN -0.807 7.349 8.270 -0.099 0.054 0.410 53 L N 3.369 124.616 121.223 0.040 0.000 2.034 53 L HA -0.414 3.977 4.340 0.085 0.000 0.217 53 L C 1.813 178.713 176.870 0.050 0.000 1.077 53 L CA 3.708 58.591 54.840 0.071 0.000 0.769 53 L CB -0.977 41.145 42.059 0.105 0.000 0.890 53 L HN 0.402 8.656 8.230 0.039 0.000 0.435 54 D N -3.109 117.317 120.400 0.044 0.000 2.084 54 D HA -0.382 4.286 4.640 0.046 0.000 0.194 54 D C 1.364 177.703 176.300 0.065 0.000 0.990 54 D CA 2.989 57.019 54.000 0.049 0.000 0.826 54 D CB -1.198 39.628 40.800 0.044 0.000 0.971 54 D HN 0.300 8.697 8.370 0.043 -0.001 0.453 55 N N 0.357 119.080 118.700 0.037 0.000 2.005 55 N HA -0.414 4.382 4.740 0.094 0.000 0.199 55 N C 1.872 177.375 175.510 -0.013 0.000 1.054 55 N CA 3.091 56.146 53.050 0.009 0.000 0.864 55 N CB 0.091 38.503 38.487 -0.124 0.000 1.063 55 N HN -0.381 8.011 8.380 0.021 0.000 0.428 56 L N -0.535 120.660 121.223 -0.046 0.000 2.010 56 L HA -0.494 3.760 4.340 -0.143 0.000 0.219 56 L C 1.873 178.707 176.870 -0.061 0.000 1.077 56 L CA 3.273 58.060 54.840 -0.088 0.000 0.773 56 L CB -0.121 41.892 42.059 -0.076 0.000 0.892 56 L HN -0.377 7.831 8.230 -0.037 0.000 0.436 57 V N -1.811 118.106 119.914 0.005 0.000 2.219 57 V HA -0.559 3.578 4.120 0.029 0.000 0.248 57 V C 2.171 178.290 176.094 0.041 0.000 1.053 57 V CA 3.911 66.232 62.300 0.035 0.000 1.009 57 V CB -0.874 30.988 31.823 0.064 0.000 0.636 57 V HN -0.629 7.574 8.190 0.021 0.000 0.445 58 Y N 0.501 120.778 120.300 -0.040 0.000 2.165 58 Y HA -0.391 4.137 4.550 -0.037 0.000 0.286 58 Y C 1.682 177.543 175.900 -0.065 0.000 1.155 58 Y CA 2.166 60.243 58.100 -0.039 0.000 1.164 58 Y CB -0.214 38.238 38.460 -0.013 0.000 0.978 58 Y HN -0.123 8.270 8.280 0.189 0.000 0.513 59 R N -1.127 119.145 120.500 -0.380 0.000 2.112 59 R HA -0.446 3.488 4.340 -0.676 0.000 0.242 59 R C 2.127 178.172 176.300 -0.425 0.000 1.137 59 R CA 2.247 58.060 56.100 -0.478 0.000 0.944 59 R CB -0.396 29.733 30.300 -0.285 0.000 0.857 59 R HN 0.114 8.182 8.270 -0.140 0.118 0.435 60 L N -3.580 117.449 121.223 -0.324 0.000 1.855 60 L HA -0.254 3.828 4.340 -0.430 0.000 0.232 60 L C 1.310 177.885 176.870 -0.492 0.000 1.090 60 L CA 2.305 56.906 54.840 -0.399 0.000 0.843 60 L CB 0.020 41.930 42.059 -0.248 0.000 0.895 60 L HN -0.065 8.021 8.230 -0.240 0.000 0.431 61 G N -7.779 100.742 108.800 -0.466 0.000 5.540 61 G HA2 0.116 3.941 3.960 -0.225 0.000 0.197 61 G HA3 0.116 3.787 3.960 -0.481 0.000 0.197 61 G C -0.791 174.015 174.900 -0.156 0.000 0.747 61 G CA 0.096 44.987 45.100 -0.348 0.000 0.706 61 G HN -0.432 7.634 8.290 -0.373 0.000 0.292 62 L N -1.711 119.486 121.223 -0.043 0.000 2.529 62 L HA 0.108 4.499 4.340 0.084 0.000 0.223 62 L C -1.759 175.154 176.870 0.071 0.000 1.113 62 L CA -0.061 54.817 54.840 0.064 0.000 0.861 62 L CB 0.170 42.295 42.059 0.110 0.000 1.012 62 L HN -0.880 7.316 8.230 -0.057 0.000 0.461 63 A N -5.516 117.356 122.820 0.087 0.000 2.572 63 A HA 0.348 4.714 4.320 0.077 0.000 0.295 63 A C -0.469 177.212 177.584 0.161 0.000 1.072 63 A CA -1.330 50.769 52.037 0.104 0.000 0.691 63 A CB 2.731 21.787 19.000 0.093 0.000 1.291 63 A HN -0.694 7.459 8.150 0.083 0.047 0.404 64 R N -1.457 119.102 120.500 0.098 0.000 2.075 64 R HA -0.085 4.352 4.340 0.162 0.000 0.226 64 R C -0.742 175.562 176.300 0.007 0.000 1.114 64 R CA 2.042 58.204 56.100 0.102 0.000 0.972 64 R CB 0.748 31.073 30.300 0.042 0.000 0.869 64 R HN 0.601 8.908 8.270 0.061 0.000 0.437 65 T N -9.314 105.147 114.554 -0.155 0.000 2.787 65 T HA 0.329 4.034 4.350 -1.074 0.000 0.297 65 T C -0.319 174.163 174.700 -0.363 0.000 1.221 65 T CA -2.672 59.138 62.100 -0.483 0.000 1.006 65 T CB 3.303 72.007 68.868 -0.273 0.000 1.328 65 T HN -1.006 7.192 8.240 -0.069 0.000 0.509 66 R N 0.179 120.445 120.500 -0.390 0.000 2.103 66 R HA -0.398 3.875 4.340 -0.110 0.000 0.242 66 R C 1.766 178.012 176.300 -0.089 0.000 1.142 66 R CA 3.749 59.752 56.100 -0.161 0.000 0.960 66 R CB -0.541 29.704 30.300 -0.092 0.000 0.858 66 R HN 0.492 8.458 8.270 -0.507 0.000 0.439 67 R N -2.260 118.188 120.500 -0.087 0.000 2.159 67 R HA -0.259 4.063 4.340 -0.031 0.000 0.237 67 R C 2.715 178.992 176.300 -0.039 0.000 1.131 67 R CA 2.539 58.611 56.100 -0.046 0.000 0.982 67 R CB -0.840 29.438 30.300 -0.036 0.000 0.868 67 R HN -0.309 7.887 8.270 -0.115 0.005 0.453 68 Q N -1.109 118.663 119.800 -0.046 0.000 2.200 68 Q HA 0.004 4.341 4.340 -0.005 0.000 0.197 68 Q C 1.869 177.856 176.000 -0.022 0.000 0.953 68 Q CA 2.188 57.980 55.803 -0.017 0.000 0.851 68 Q CB 0.086 28.825 28.738 0.002 0.000 0.938 68 Q HN 0.100 8.158 8.270 -0.076 0.167 0.488 69 A N 0.718 123.532 122.820 -0.010 0.000 1.855 69 A HA -0.257 4.081 4.320 0.029 0.000 0.215 69 A C 1.724 179.288 177.584 -0.033 0.000 1.191 69 A CA 3.048 55.095 52.037 0.016 0.000 0.613 69 A CB -0.676 18.374 19.000 0.083 0.000 0.829 69 A HN 0.599 8.620 8.150 -0.028 0.112 0.442 70 R N -1.621 118.857 120.500 -0.037 0.000 2.113 70 R HA -0.461 3.862 4.340 -0.029 0.000 0.244 70 R C 2.033 178.251 176.300 -0.137 0.000 1.142 70 R CA 3.925 59.995 56.100 -0.051 0.000 0.953 70 R CB -0.227 30.056 30.300 -0.027 0.000 0.860 70 R HN 0.269 8.410 8.270 -0.028 0.112 0.438 71 Q N -2.099 117.589 119.800 -0.187 0.000 2.170 71 Q HA -0.285 3.834 4.340 -0.368 0.000 0.203 71 Q C 2.745 178.184 176.000 -0.935 0.000 0.976 71 Q CA 2.775 58.307 55.803 -0.451 0.000 0.858 71 Q CB -0.204 28.390 28.738 -0.239 0.000 0.907 71 Q HN -0.468 7.734 8.270 -0.117 -0.002 0.433 72 L N -0.772 120.193 121.223 -0.430 0.000 1.994 72 L HA -0.357 3.856 4.340 -0.211 0.000 0.208 72 L C 2.307 179.053 176.870 -0.206 0.000 1.071 72 L CA 2.752 57.448 54.840 -0.240 0.000 0.745 72 L CB -0.253 41.803 42.059 -0.007 0.000 0.892 72 L HN -0.397 7.570 8.230 -0.233 0.123 0.431 73 V N -0.901 118.935 119.914 -0.131 0.000 2.214 73 V HA -0.585 3.524 4.120 -0.018 0.000 0.247 73 V C 2.457 178.492 176.094 -0.098 0.000 1.051 73 V CA 4.470 66.732 62.300 -0.065 0.000 1.003 73 V CB -0.829 30.980 31.823 -0.023 0.000 0.635 73 V HN -0.307 7.816 8.190 -0.112 0.000 0.447 74 T N -1.934 112.551 114.554 -0.115 0.000 2.714 74 T HA -0.467 4.029 4.350 -0.012 -0.154 0.268 74 T C 1.419 176.129 174.700 0.016 0.000 1.036 74 T CA 3.598 65.676 62.100 -0.037 0.000 1.148 74 T CB -0.441 68.424 68.868 -0.005 0.000 0.856 74 T HN -0.523 7.638 8.240 -0.132 0.000 0.462 75 H N 0.380 119.316 119.070 -0.223 0.000 2.562 75 H HA -0.162 4.193 4.556 -0.334 0.000 0.274 75 H C 0.594 175.526 175.328 -0.661 0.000 1.038 75 H CA -0.654 55.094 56.048 -0.500 0.000 1.161 75 H CB -0.924 28.400 29.762 -0.730 0.000 1.318 75 H HN -0.577 7.391 8.280 -0.341 0.107 0.617 76 G N -1.193 107.495 108.800 -0.186 0.000 2.421 76 G HA2 -0.427 3.533 3.960 -0.036 0.000 0.300 76 G HA3 -0.427 3.500 3.960 -0.055 0.000 0.300 76 G C -0.570 174.327 174.900 -0.005 0.000 0.974 76 G CA 1.269 46.319 45.100 -0.084 0.000 1.062 76 G HN 0.499 8.479 8.290 -0.107 0.245 0.514 77 H N -3.246 115.868 119.070 0.072 0.000 2.604 77 H HA 0.201 4.790 4.556 0.056 0.000 0.273 77 H C -0.130 175.223 175.328 0.042 0.000 0.971 77 H CA -1.016 55.069 56.048 0.062 0.000 1.249 77 H CB 0.936 30.748 29.762 0.083 0.000 1.449 77 H HN -0.736 7.527 8.280 -0.028 0.000 0.512 78 I N 1.163 121.826 120.570 0.155 0.000 2.452 78 I HA -0.151 4.215 4.170 0.102 -0.135 0.287 78 I C -1.402 174.758 176.117 0.072 0.000 1.079 78 I CA -0.312 61.048 61.300 0.100 0.000 1.387 78 I CB -0.476 37.573 38.000 0.082 0.000 1.404 78 I HN -0.208 8.078 8.210 0.126 0.000 0.522 79 L N 8.240 129.499 121.223 0.061 0.000 2.288 79 L HA 0.285 4.730 4.340 0.033 -0.085 0.283 79 L C -0.463 176.431 176.870 0.040 0.000 1.072 79 L CA -0.863 54.001 54.840 0.040 0.000 0.862 79 L CB -0.236 41.841 42.059 0.031 0.000 1.245 79 L HN 1.174 9.306 8.230 0.061 0.135 0.432 80 V N 6.189 126.128 119.914 0.041 0.000 2.614 80 V HA -0.121 4.245 4.120 0.079 -0.199 0.291 80 V C 0.615 176.738 176.094 0.048 0.000 1.049 80 V CA 0.432 62.772 62.300 0.066 0.000 1.038 80 V CB 0.732 32.613 31.823 0.098 0.000 0.980 80 V HN 0.665 8.871 8.190 0.027 0.000 0.481 81 D N 6.460 126.894 120.400 0.057 0.000 2.931 81 D HA -0.425 4.240 4.640 0.041 0.000 0.228 81 D C -0.350 175.963 176.300 0.022 0.000 1.180 81 D CA 1.404 55.428 54.000 0.041 0.000 0.784 81 D CB -0.254 40.573 40.800 0.045 0.000 1.093 81 D HN 0.654 9.020 8.370 0.071 0.047 0.421 82 G N -4.238 104.573 108.800 0.019 0.000 2.255 82 G HA2 -0.360 3.606 3.960 0.011 0.000 0.239 82 G HA3 -0.360 3.604 3.960 0.007 0.000 0.239 82 G C -1.142 173.761 174.900 0.004 0.000 1.083 82 G CA 0.187 45.293 45.100 0.010 0.000 0.826 82 G HN -0.528 7.710 8.290 0.026 0.067 0.493 83 S N -0.817 114.885 115.700 0.003 0.000 2.572 83 S HA 0.089 4.552 4.470 -0.011 0.000 0.274 83 S C -1.450 173.140 174.600 -0.017 0.000 1.150 83 S CA -0.871 57.321 58.200 -0.015 0.000 0.944 83 S CB 3.020 66.199 63.200 -0.036 0.000 1.071 83 S HN -0.191 8.007 8.310 0.011 0.119 0.479 84 R N 7.309 127.801 120.500 -0.013 0.000 2.458 84 R HA -0.144 4.360 4.340 0.016 -0.155 0.303 84 R C -0.320 175.955 176.300 -0.042 0.000 1.013 84 R CA 1.068 57.164 56.100 -0.006 0.000 1.026 84 R CB 0.291 30.594 30.300 0.004 0.000 0.948 84 R HN 0.472 8.735 8.270 -0.011 0.000 0.417 85 V N 8.468 128.361 119.914 -0.035 0.000 2.271 85 V HA 0.105 4.151 4.120 -0.124 0.000 0.259 85 V C -1.387 174.692 176.094 -0.025 0.000 1.030 85 V CA -0.822 61.434 62.300 -0.073 0.000 0.957 85 V CB -0.317 31.458 31.823 -0.080 0.000 1.186 85 V HN -0.153 8.036 8.190 -0.003 0.000 0.471 86 N N -0.228 118.455 118.700 -0.027 0.000 2.567 86 N HA -0.201 4.655 4.740 -0.018 -0.127 0.195 86 N C -0.559 174.951 175.510 0.001 0.000 1.242 86 N CA 0.793 53.834 53.050 -0.016 0.000 0.884 86 N CB 0.071 38.547 38.487 -0.020 0.000 1.007 86 N HN -0.263 8.095 8.380 -0.038 0.000 0.450 87 I N -0.866 119.710 120.570 0.009 0.000 2.312 87 I HA 0.203 4.396 4.170 0.039 0.000 0.291 87 I C -0.828 175.344 176.117 0.092 0.000 1.031 87 I CA -3.308 58.020 61.300 0.047 0.000 1.293 87 I CB 0.930 38.958 38.000 0.048 0.000 1.403 87 I HN -0.531 7.528 8.210 -0.014 0.143 0.484 88 P HA 0.038 4.503 4.420 0.075 0.000 0.224 88 P C 0.603 177.956 177.300 0.089 0.000 1.157 88 P CA 1.360 64.504 63.100 0.074 0.000 0.799 88 P CB 1.013 32.742 31.700 0.048 0.000 0.809 89 S N -4.131 111.627 115.700 0.096 0.000 2.527 89 S HA -0.182 4.324 4.470 0.060 0.000 0.222 89 S C -0.149 174.511 174.600 0.100 0.000 0.985 89 S CA -0.009 58.241 58.200 0.084 0.000 0.921 89 S CB -0.322 62.927 63.200 0.081 0.000 0.772 89 S HN -0.207 8.159 8.310 0.094 0.000 0.529 90 Y N 1.068 121.378 120.300 0.017 0.000 2.285 90 Y HA -0.275 4.282 4.550 0.011 0.000 0.356 90 Y C -1.230 174.676 175.900 0.010 0.000 1.267 90 Y CA 1.313 59.421 58.100 0.013 0.000 1.574 90 Y CB 0.765 39.233 38.460 0.015 0.000 1.378 90 Y HN -1.033 7.337 8.280 0.241 0.055 0.679 91 R N -1.895 117.826 120.500 -1.298 0.000 2.604 91 R HA 0.212 4.331 4.340 -0.368 0.000 0.281 91 R C -1.490 174.313 176.300 -0.829 0.000 1.020 91 R CA -1.161 54.489 56.100 -0.750 0.000 0.899 91 R CB 3.190 33.193 30.300 -0.496 0.000 1.205 91 R HN -0.078 6.222 8.270 -3.282 0.000 0.450 92 V N 2.801 122.550 119.914 -0.275 0.000 2.834 92 V HA 0.265 4.512 4.120 -0.008 -0.132 0.313 92 V C -0.898 175.108 176.094 -0.146 0.000 1.060 92 V CA -1.279 60.987 62.300 -0.057 0.000 0.989 92 V CB 2.061 33.991 31.823 0.177 0.000 1.041 92 V HN 0.267 8.363 8.190 -0.157 0.000 0.459 93 K N 2.028 122.346 120.400 -0.137 0.000 2.508 93 K HA 0.459 4.522 4.320 -0.428 0.000 0.260 93 K C -2.923 173.524 176.600 -0.253 0.000 0.949 93 K CA -2.945 53.179 56.287 -0.272 0.000 0.834 93 K CB 2.254 34.645 32.500 -0.181 0.000 1.365 93 K HN 0.770 9.438 8.250 -0.029 -0.435 0.437 94 P HA -0.517 3.951 4.420 -0.167 -0.148 0.267 94 P C 0.882 178.147 177.300 -0.058 0.000 1.175 94 P CA 1.309 64.295 63.100 -0.190 0.000 0.763 94 P CB 0.002 31.599 31.700 -0.173 0.000 0.795 95 G N 1.407 110.213 108.800 0.010 0.000 2.217 95 G HA2 -0.480 3.495 3.960 0.026 0.000 0.246 95 G HA3 -0.480 3.482 3.960 0.004 0.000 0.246 95 G C -0.717 174.210 174.900 0.045 0.000 0.990 95 G CA -0.155 44.958 45.100 0.021 0.000 0.627 95 G HN 0.042 8.358 8.290 0.043 0.000 0.522 96 Q N 0.925 120.767 119.800 0.070 0.000 2.230 96 Q HA 0.192 4.576 4.340 0.073 0.000 0.253 96 Q C -1.190 174.884 176.000 0.122 0.000 0.919 96 Q CA -0.925 54.936 55.803 0.096 0.000 0.908 96 Q CB 2.124 30.934 28.738 0.120 0.000 1.245 96 Q HN -0.537 7.671 8.270 0.063 0.100 0.437 97 T N 4.002 118.609 114.554 0.088 0.000 2.823 97 T HA 0.259 4.725 4.350 0.080 -0.067 0.279 97 T C -1.044 173.696 174.700 0.066 0.000 0.998 97 T CA -0.607 61.534 62.100 0.069 0.000 0.994 97 T CB 1.318 70.206 68.868 0.033 0.000 0.960 97 T HN 0.302 8.647 8.240 0.073 -0.061 0.448 98 I N 6.126 126.731 120.570 0.058 0.000 2.325 98 I HA 0.025 4.237 4.170 0.070 0.000 0.291 98 I C -2.381 173.756 176.117 0.033 0.000 1.019 98 I CA -2.517 58.816 61.300 0.056 0.000 1.302 98 I CB -1.552 36.479 38.000 0.053 0.000 1.401 98 I HN 0.920 9.059 8.210 0.049 0.101 0.485 99 A N 7.789 130.629 122.820 0.033 0.000 2.398 99 A HA 0.491 4.807 4.320 -0.008 0.000 0.301 99 A C -1.125 176.478 177.584 0.031 0.000 1.041 99 A CA -1.666 50.378 52.037 0.011 0.000 0.711 99 A CB 3.764 22.761 19.000 -0.005 0.000 1.240 99 A HN 0.149 8.226 8.150 0.044 0.100 0.420 100 V N 4.062 123.993 119.914 0.029 0.000 2.740 100 V HA -0.237 4.010 4.120 0.078 -0.079 0.303 100 V C -0.323 175.787 176.094 0.025 0.000 1.054 100 V CA 1.061 63.388 62.300 0.045 0.000 1.106 100 V CB 0.277 32.121 31.823 0.036 0.000 0.957 100 V HN -0.254 7.942 8.190 0.010 0.000 0.486 101 R N 6.360 126.885 120.500 0.042 0.000 2.590 101 R HA -0.143 4.215 4.340 0.029 0.000 0.274 101 R C 1.132 177.412 176.300 -0.033 0.000 1.061 101 R CA 0.533 56.646 56.100 0.023 0.000 1.081 101 R CB 0.940 31.290 30.300 0.083 0.000 0.984 101 R HN 0.313 8.542 8.270 0.086 0.093 0.448 102 E N 5.917 126.104 120.200 -0.023 0.000 2.012 102 E HA -0.503 3.827 4.350 -0.034 0.000 0.211 102 E C 1.071 177.635 176.600 -0.060 0.000 1.029 102 E CA 3.803 60.183 56.400 -0.035 0.000 0.867 102 E CB -0.330 29.357 29.700 -0.022 0.000 0.790 102 E HN 0.493 8.848 8.360 -0.007 0.000 0.482 103 K N -4.520 115.845 120.400 -0.057 0.000 2.304 103 K HA -0.254 4.033 4.320 -0.056 0.000 0.204 103 K C 1.179 177.685 176.600 -0.155 0.000 1.044 103 K CA 2.088 58.329 56.287 -0.076 0.000 0.932 103 K CB -0.558 31.912 32.500 -0.049 0.000 0.735 103 K HN 0.233 8.462 8.250 -0.035 0.000 0.468 104 S N -2.136 113.415 115.700 -0.248 0.000 2.704 104 S HA 0.100 4.315 4.470 -0.425 0.000 0.241 104 S C -0.575 173.914 174.600 -0.184 0.000 1.264 104 S CA 0.071 58.017 58.200 -0.423 0.000 1.236 104 S CB -1.040 61.582 63.200 -0.963 0.000 0.928 104 S HN -0.473 7.552 8.310 -0.188 0.172 0.492 105 R N -0.652 119.786 120.500 -0.103 0.000 2.310 105 R HA 0.110 4.432 4.340 -0.029 0.000 0.199 105 R C -0.017 176.268 176.300 -0.025 0.000 0.891 105 R CA 1.175 57.248 56.100 -0.045 0.000 1.060 105 R CB 1.162 31.441 30.300 -0.035 0.000 1.188 105 R HN -0.590 7.538 8.270 -0.103 0.079 0.607 106 N N -2.160 116.521 118.700 -0.032 0.000 2.521 106 N HA -0.095 4.642 4.740 -0.005 0.000 0.188 106 N C -0.492 175.015 175.510 -0.005 0.000 1.146 106 N CA 0.604 53.646 53.050 -0.014 0.000 0.893 106 N CB 0.360 38.838 38.487 -0.016 0.000 0.975 106 N HN -0.285 8.066 8.380 -0.049 0.000 0.451 107 L N -0.868 120.349 121.223 -0.011 0.000 2.737 107 L HA -0.203 4.147 4.340 0.017 0.000 0.275 107 L C 1.576 178.464 176.870 0.030 0.000 1.179 107 L CA 0.414 55.264 54.840 0.015 0.000 0.970 107 L CB 0.074 42.150 42.059 0.029 0.000 1.268 107 L HN -0.528 7.598 8.230 -0.032 0.085 0.485 108 Q N 5.199 125.018 119.800 0.030 0.000 2.077 108 Q HA -0.404 3.952 4.340 0.026 0.000 0.206 108 Q C 1.809 177.833 176.000 0.039 0.000 0.989 108 Q CA 2.894 58.715 55.803 0.031 0.000 0.853 108 Q CB -0.305 28.450 28.738 0.028 0.000 0.907 108 Q HN 0.622 8.909 8.270 0.028 0.000 0.418 109 V N -0.686 119.258 119.914 0.050 0.000 2.453 109 V HA -0.313 3.835 4.120 0.047 0.000 0.252 109 V C 1.073 177.201 176.094 0.056 0.000 1.068 109 V CA 2.882 65.215 62.300 0.055 0.000 1.070 109 V CB -0.261 31.605 31.823 0.072 0.000 0.664 109 V HN 0.060 8.284 8.190 0.054 -0.001 0.461 110 I N -0.301 120.304 120.570 0.058 0.000 2.270 110 I HA -0.243 4.197 4.170 0.066 -0.230 0.239 110 I C 1.827 177.977 176.117 0.055 0.000 1.080 110 I CA 2.870 64.207 61.300 0.062 0.000 1.383 110 I CB 0.161 38.201 38.000 0.065 0.000 1.097 110 I HN -0.319 7.776 8.210 0.056 0.148 0.420 111 K N -1.966 118.462 120.400 0.046 0.000 2.228 111 K HA -0.411 3.938 4.320 0.047 0.000 0.205 111 K C 2.632 179.254 176.600 0.036 0.000 1.045 111 K CA 3.002 59.313 56.287 0.040 0.000 0.931 111 K CB -0.968 31.550 32.500 0.029 0.000 0.727 111 K HN 0.009 8.284 8.250 0.041 0.000 0.458 112 E N -2.000 118.221 120.200 0.035 0.000 2.122 112 E HA -0.141 4.225 4.350 0.026 0.000 0.190 112 E C 1.568 178.185 176.600 0.029 0.000 0.977 112 E CA 2.325 58.743 56.400 0.030 0.000 0.820 112 E CB 0.194 29.912 29.700 0.030 0.000 0.770 112 E HN 0.158 8.495 8.360 0.038 0.046 0.462 113 A N -0.223 122.617 122.820 0.034 0.000 2.067 113 A HA -0.085 4.252 4.320 0.029 0.000 0.217 113 A C 1.547 179.127 177.584 -0.006 0.000 1.156 113 A CA 2.239 54.292 52.037 0.025 0.000 0.683 113 A CB -0.582 18.443 19.000 0.042 0.000 0.808 113 A HN -0.114 7.947 8.150 0.041 0.114 0.455 114 L N -3.940 117.292 121.223 0.015 0.000 2.079 114 L HA -0.302 4.114 4.340 -0.033 -0.096 0.210 114 L C 2.812 179.675 176.870 -0.011 0.000 1.081 114 L CA 2.299 57.147 54.840 0.013 0.000 0.752 114 L CB -0.442 41.667 42.059 0.083 0.000 0.896 114 L HN 0.041 8.265 8.230 0.036 0.027 0.433 115 E N -1.597 118.605 120.200 0.003 0.000 2.112 115 E HA -0.197 4.154 4.350 0.002 0.000 0.190 115 E C 0.955 177.547 176.600 -0.014 0.000 0.979 115 E CA 1.795 58.195 56.400 -0.000 0.000 0.814 115 E CB -0.657 29.049 29.700 0.010 0.000 0.762 115 E HN -0.484 7.872 8.360 0.013 0.012 0.460 116 A N -1.997 120.815 122.820 -0.013 0.000 2.259 116 A HA -0.135 4.185 4.320 0.001 0.000 0.212 116 A C -0.615 176.943 177.584 -0.043 0.000 1.178 116 A CA 0.064 52.096 52.037 -0.009 0.000 0.734 116 A CB -0.169 18.841 19.000 0.018 0.000 0.774 116 A HN -0.406 7.656 8.150 -0.005 0.086 0.481 117 N N -1.783 116.866 118.700 -0.085 0.000 2.422 117 N HA -0.185 4.455 4.740 -0.167 0.000 0.264 117 N C -0.957 174.501 175.510 -0.086 0.000 1.063 117 N CA 0.427 53.387 53.050 -0.149 0.000 0.959 117 N CB 0.822 39.146 38.487 -0.272 0.000 1.087 117 N HN -0.809 7.298 8.380 -0.074 0.229 0.483 118 N N 2.839 121.508 118.700 -0.052 0.000 2.330 118 N HA 0.047 4.777 4.740 -0.016 0.000 0.249 118 N C -1.645 173.915 175.510 0.083 0.000 1.413 118 N CA 0.395 53.446 53.050 0.001 0.000 0.817 118 N CB 0.710 39.204 38.487 0.012 0.000 1.362 118 N HN 0.327 8.674 8.380 -0.055 0.000 0.499 119 Y N -0.034 120.188 120.300 -0.130 0.000 2.269 119 Y HA -0.017 4.470 4.550 -0.106 0.000 0.316 119 Y C -2.887 172.906 175.900 -0.179 0.000 1.183 119 Y CA -1.000 57.024 58.100 -0.127 0.000 1.534 119 Y CB 0.200 38.597 38.460 -0.104 0.000 1.244 119 Y HN -0.515 7.731 8.280 -0.056 0.000 0.425 120 I N 5.643 125.854 120.570 -0.600 0.000 2.354 120 I HA 0.380 4.196 4.170 -0.589 0.000 0.292 120 I C -1.666 173.993 176.117 -0.764 0.000 0.989 120 I CA -3.063 57.870 61.300 -0.611 0.000 1.188 120 I CB 0.411 38.182 38.000 -0.381 0.000 1.342 120 I HN -0.158 7.797 8.210 -0.426 0.000 0.457 121 P HA -0.086 4.071 4.420 -0.732 -0.176 0.273 121 P C -0.852 176.035 177.300 -0.689 0.000 1.237 121 P CA -0.293 62.298 63.100 -0.849 0.000 0.813 121 P CB 0.543 31.488 31.700 -1.258 0.000 0.930 122 D N -3.045 117.026 120.400 -0.548 0.000 2.271 122 D HA -0.082 4.420 4.640 -0.230 0.000 0.206 122 D C 0.793 176.977 176.300 -0.194 0.000 0.967 122 D CA 2.763 56.609 54.000 -0.256 0.000 0.867 122 D CB 0.659 41.421 40.800 -0.064 0.000 0.960 122 D HN 0.475 8.544 8.370 -0.501 0.000 0.509 123 Y N -6.613 113.661 120.300 -0.043 0.000 2.529 123 Y HA -0.063 4.501 4.550 0.024 0.000 0.290 123 Y C -1.366 174.522 175.900 -0.020 0.000 1.177 123 Y CA -1.818 56.289 58.100 0.012 0.000 1.305 123 Y CB -0.844 37.663 38.460 0.079 0.000 1.047 123 Y HN -0.469 7.185 8.280 -1.042 0.000 0.522 124 L N -0.966 120.031 121.223 -0.376 0.000 2.305 124 L HA 0.468 4.851 4.340 -0.174 -0.148 0.284 124 L C -0.448 176.324 176.870 -0.165 0.000 1.013 124 L CA -1.659 53.016 54.840 -0.276 0.000 0.819 124 L CB 1.673 43.479 42.059 -0.421 0.000 1.227 124 L HN -0.914 6.860 8.230 -0.646 0.068 0.417 125 S N 3.022 118.681 115.700 -0.068 0.000 2.422 125 S HA 0.209 4.657 4.470 -0.037 0.000 0.308 125 S C -1.138 173.478 174.600 0.027 0.000 1.097 125 S CA -1.109 57.075 58.200 -0.026 0.000 1.099 125 S CB 1.465 64.653 63.200 -0.020 0.000 0.976 125 S HN 0.139 8.419 8.310 -0.049 0.000 0.471 126 F N 8.107 127.988 119.950 -0.116 0.000 2.404 126 F HA 0.151 4.622 4.527 -0.094 0.000 0.354 126 F C -1.187 174.572 175.800 -0.068 0.000 1.122 126 F CA -0.721 57.220 58.000 -0.098 0.000 1.080 126 F CB 2.107 41.039 39.000 -0.113 0.000 1.131 126 F HN 0.429 8.802 8.300 0.122 0.000 0.471 127 D N 8.445 128.403 120.400 -0.737 0.000 2.373 127 D HA 0.416 4.872 4.640 -0.307 0.000 0.227 127 D C -0.911 174.938 176.300 -0.752 0.000 1.091 127 D CA -2.000 51.685 54.000 -0.525 0.000 0.840 127 D CB 0.378 40.981 40.800 -0.328 0.000 1.060 127 D HN 0.352 8.111 8.370 -0.839 0.108 0.502 128 P HA -0.020 4.209 4.420 -0.318 0.000 0.220 128 P C 0.276 177.488 177.300 -0.147 0.000 1.154 128 P CA 1.625 64.583 63.100 -0.237 0.000 0.830 128 P CB 0.217 31.928 31.700 0.018 0.000 0.803 129 E N 0.218 120.345 120.200 -0.123 0.000 2.038 129 E HA -0.244 4.073 4.350 -0.054 0.000 0.195 129 E C 0.323 176.867 176.600 -0.093 0.000 1.000 129 E CA 2.647 58.998 56.400 -0.082 0.000 0.803 129 E CB -0.622 29.037 29.700 -0.069 0.000 0.750 129 E HN 0.373 8.656 8.360 -0.128 0.000 0.448 130 K N -4.057 116.267 120.400 -0.126 0.000 2.387 130 K HA -0.011 4.262 4.320 -0.080 0.000 0.198 130 K C -1.178 175.336 176.600 -0.143 0.000 1.022 130 K CA -0.767 55.453 56.287 -0.111 0.000 1.128 130 K CB -0.112 32.329 32.500 -0.100 0.000 0.853 130 K HN 0.008 8.167 8.250 -0.152 0.000 0.523 131 M N -2.451 117.021 119.600 -0.213 0.000 2.303 131 M HA -0.472 3.847 4.480 -0.406 -0.082 0.189 131 M C -2.098 174.055 176.300 -0.244 0.000 0.688 131 M CA 0.873 56.026 55.300 -0.245 0.000 0.479 131 M CB -1.598 30.955 32.600 -0.077 0.000 1.094 131 M HN -0.844 7.093 8.290 -0.229 0.216 0.907 132 E N -0.708 119.274 120.200 -0.363 0.000 2.263 132 E HA 0.663 5.037 4.350 -0.129 -0.102 0.268 132 E C -1.241 175.206 176.600 -0.256 0.000 0.884 132 E CA -1.545 54.724 56.400 -0.218 0.000 0.766 132 E CB 4.641 34.256 29.700 -0.141 0.000 1.196 132 E HN -0.129 7.815 8.360 -0.510 0.110 0.416 133 G N 4.522 113.262 108.800 -0.100 0.000 2.389 133 G HA2 0.673 4.802 3.960 -0.039 0.000 0.328 133 G HA3 0.673 4.680 3.960 0.079 0.000 0.328 133 G C -2.070 172.822 174.900 -0.012 0.000 1.133 133 G CA -1.106 43.986 45.100 -0.013 0.000 0.891 133 G HN 1.169 9.328 8.290 -0.043 0.105 0.485 134 T N 4.869 119.418 114.554 -0.009 0.000 2.848 134 T HA 0.326 4.707 4.350 0.052 0.000 0.285 134 T C -1.735 173.007 174.700 0.070 0.000 0.995 134 T CA -0.411 61.708 62.100 0.032 0.000 0.970 134 T CB 2.902 71.783 68.868 0.022 0.000 0.976 134 T HN 0.591 8.719 8.240 -0.014 0.104 0.441 135 Y N 8.819 129.139 120.300 0.033 0.000 2.594 135 Y HA 0.208 4.804 4.550 0.077 0.000 0.344 135 Y C 0.014 175.940 175.900 0.043 0.000 1.185 135 Y CA -1.416 56.715 58.100 0.052 0.000 1.565 135 Y CB -0.877 37.608 38.460 0.040 0.000 1.415 135 Y HN 0.044 8.459 8.280 0.224 0.000 0.488 136 T N 3.920 118.638 114.554 0.273 0.000 3.088 136 T HA -0.054 4.369 4.350 0.122 0.000 0.259 136 T C -0.395 174.406 174.700 0.169 0.000 1.122 136 T CA 0.299 62.497 62.100 0.163 0.000 1.095 136 T CB 0.655 69.581 68.868 0.097 0.000 0.930 136 T HN -0.022 8.351 8.240 0.222 0.000 0.508 137 R N -1.807 118.858 120.500 0.275 0.000 2.752 137 R HA 0.070 4.441 4.340 0.053 0.000 0.277 137 R C -2.539 173.843 176.300 0.137 0.000 1.024 137 R CA -0.749 55.444 56.100 0.155 0.000 0.866 137 R CB 2.082 32.472 30.300 0.151 0.000 1.278 137 R HN -0.862 7.651 8.270 0.483 0.047 0.473 138 L N 1.384 122.572 121.223 -0.058 0.000 2.421 138 L HA 0.381 4.570 4.340 -0.253 0.000 0.263 138 L C -1.475 175.142 176.870 -0.422 0.000 1.122 138 L CA -2.062 52.651 54.840 -0.213 0.000 0.804 138 L CB 0.654 42.583 42.059 -0.217 0.000 1.150 138 L HN 0.197 8.394 8.230 -0.055 0.000 0.457 139 P HA 0.097 3.155 4.420 -2.270 0.000 0.276 139 P C -1.943 175.092 177.300 -0.442 0.000 1.261 139 P CA -0.673 61.734 63.100 -1.154 0.000 0.800 139 P CB 0.869 32.041 31.700 -0.881 0.000 1.066 140 E N -1.820 118.228 120.200 -0.253 0.000 2.450 140 E HA 0.244 4.538 4.350 -0.093 0.000 0.272 140 E C 0.342 176.937 176.600 -0.009 0.000 0.967 140 E CA -2.086 54.266 56.400 -0.080 0.000 0.818 140 E CB 3.129 32.818 29.700 -0.019 0.000 1.401 140 E HN 0.151 8.372 8.360 -0.232 0.000 0.450 141 R N 0.012 120.521 120.500 0.015 0.000 2.115 141 R HA -0.148 4.220 4.340 0.047 0.000 0.226 141 R C 0.818 177.159 176.300 0.067 0.000 1.100 141 R CA 2.555 58.681 56.100 0.043 0.000 0.980 141 R CB -0.094 30.230 30.300 0.041 0.000 0.875 141 R HN 0.484 8.758 8.270 0.006 0.000 0.445 142 S N -3.848 111.893 115.700 0.068 0.000 2.571 142 S HA -0.235 4.278 4.470 0.071 0.000 0.245 142 S C 0.077 174.748 174.600 0.118 0.000 0.976 142 S CA 2.247 60.497 58.200 0.083 0.000 0.954 142 S CB -0.405 62.842 63.200 0.079 0.000 0.756 142 S HN -0.049 8.279 8.310 0.055 0.015 0.535 143 E N -2.521 117.763 120.200 0.140 0.000 2.505 143 E HA 0.146 4.616 4.350 0.200 0.000 0.212 143 E C -0.269 176.434 176.600 0.172 0.000 0.825 143 E CA -0.304 56.212 56.400 0.194 0.000 1.333 143 E CB 2.340 32.210 29.700 0.284 0.000 1.319 143 E HN -0.799 7.500 8.360 0.117 0.131 0.658 144 L N 1.858 123.162 121.223 0.135 0.000 2.395 144 L HA 0.152 4.591 4.340 0.166 0.000 0.269 144 L C -2.302 174.650 176.870 0.137 0.000 1.133 144 L CA -1.727 53.196 54.840 0.138 0.000 0.812 144 L CB -0.555 41.563 42.059 0.097 0.000 1.125 144 L HN -0.913 7.284 8.230 0.112 0.100 0.452 145 P HA -0.157 4.326 4.420 0.104 0.000 0.257 145 P C -0.395 176.960 177.300 0.092 0.000 1.153 145 P CA 0.566 63.739 63.100 0.121 0.000 0.762 145 P CB 0.166 31.938 31.700 0.121 0.000 0.743 146 A N 5.667 128.529 122.820 0.070 0.000 2.030 146 A HA -0.095 4.264 4.320 0.065 0.000 0.215 146 A C 0.244 177.858 177.584 0.051 0.000 1.164 146 A CA 1.522 53.594 52.037 0.059 0.000 0.697 146 A CB -0.278 18.751 19.000 0.049 0.000 0.827 146 A HN 0.293 8.481 8.150 0.064 0.000 0.457 147 E N -2.527 117.699 120.200 0.044 0.000 2.505 147 E HA -0.078 4.291 4.350 0.031 0.000 0.197 147 E C -1.071 175.553 176.600 0.040 0.000 1.111 147 E CA 0.093 56.513 56.400 0.034 0.000 0.887 147 E CB -0.860 28.855 29.700 0.024 0.000 0.913 147 E HN 0.369 8.756 8.360 0.044 0.000 0.517 148 I N -2.195 118.409 120.570 0.056 0.000 2.607 148 I HA 0.333 4.538 4.170 0.059 0.000 0.305 148 I C -0.302 175.862 176.117 0.077 0.000 0.995 148 I CA -2.442 58.900 61.300 0.071 0.000 1.148 148 I CB 1.870 39.928 38.000 0.096 0.000 1.323 148 I HN -0.984 7.115 8.210 0.062 0.148 0.461 149 N N 3.677 122.427 118.700 0.083 0.000 2.549 149 N HA 0.134 4.926 4.740 0.087 0.000 0.290 149 N C -0.629 174.942 175.510 0.102 0.000 1.122 149 N CA -0.640 52.458 53.050 0.081 0.000 0.885 149 N CB 2.155 40.672 38.487 0.051 0.000 1.455 149 N HN -0.033 8.490 8.380 0.083 -0.094 0.521 150 E N 6.202 126.487 120.200 0.141 0.000 2.371 150 E HA -0.202 4.265 4.350 0.194 0.000 0.194 150 E C 0.768 177.448 176.600 0.135 0.000 1.012 150 E CA 1.525 58.034 56.400 0.182 0.000 0.860 150 E CB 0.147 30.002 29.700 0.259 0.000 0.811 150 E HN 0.441 8.885 8.360 0.141 0.000 0.502 151 A N 0.151 123.031 122.820 0.100 0.000 1.852 151 A HA -0.308 4.068 4.320 0.093 0.000 0.217 151 A C 2.271 179.887 177.584 0.053 0.000 1.215 151 A CA 3.557 55.641 52.037 0.078 0.000 0.641 151 A CB -1.001 18.033 19.000 0.057 0.000 0.838 151 A HN -0.262 8.136 8.150 0.095 -0.191 0.450 152 L N -5.282 115.953 121.223 0.020 0.000 2.197 152 L HA -0.339 3.987 4.340 -0.024 0.000 0.215 152 L C 1.073 177.913 176.870 -0.050 0.000 1.095 152 L CA 2.830 57.653 54.840 -0.028 0.000 0.764 152 L CB -0.399 41.624 42.059 -0.061 0.000 0.897 152 L HN 0.017 8.260 8.230 0.023 0.000 0.436 153 I N -5.961 114.599 120.570 -0.016 0.000 3.427 153 I HA -0.279 3.785 4.170 -0.176 0.000 0.288 153 I C 1.388 177.554 176.117 0.083 0.000 1.249 153 I CA 0.728 62.002 61.300 -0.042 0.000 1.421 153 I CB 0.131 38.131 38.000 -0.000 0.000 1.086 153 I HN -0.572 7.476 8.210 0.028 0.178 0.448 154 V N 1.818 121.816 119.914 0.140 0.000 2.221 154 V HA -0.558 3.775 4.120 0.355 0.000 0.242 154 V C 1.645 177.833 176.094 0.156 0.000 1.041 154 V CA 4.819 67.244 62.300 0.208 0.000 0.995 154 V CB 0.003 31.917 31.823 0.152 0.000 0.635 154 V HN 0.219 8.196 8.190 0.110 0.278 0.448 155 E N -0.987 119.268 120.200 0.092 0.000 2.396 155 E HA -0.404 3.978 4.350 0.054 0.000 0.200 155 E C 2.161 178.770 176.600 0.014 0.000 1.023 155 E CA 2.340 58.771 56.400 0.052 0.000 0.857 155 E CB -0.719 29.000 29.700 0.033 0.000 0.775 155 E HN -0.636 7.771 8.360 0.079 0.000 0.525 156 F N 0.670 120.514 119.950 -0.176 0.000 2.161 156 F HA -0.377 3.973 4.527 -0.295 0.000 0.300 156 F C 1.750 177.315 175.800 -0.391 0.000 1.089 156 F CA 2.940 60.732 58.000 -0.346 0.000 1.282 156 F CB 0.032 38.716 39.000 -0.526 0.000 1.010 156 F HN -0.195 7.978 8.300 0.117 0.197 0.485 157 Y N -2.509 117.625 120.300 -0.277 0.000 2.516 157 Y HA -0.158 4.112 4.550 -0.467 0.000 0.291 157 Y C 1.392 177.156 175.900 -0.227 0.000 1.131 157 Y CA 2.144 60.045 58.100 -0.331 0.000 1.281 157 Y CB -0.200 38.104 38.460 -0.260 0.000 1.013 157 Y HN -0.348 7.919 8.280 -0.004 0.011 0.554 158 S N -1.584 114.095 115.700 -0.035 0.000 2.522 158 S HA -0.118 4.353 4.470 0.002 0.000 0.227 158 S C -0.037 174.513 174.600 -0.083 0.000 0.986 158 S CA 1.033 59.217 58.200 -0.027 0.000 0.929 158 S CB 0.223 63.425 63.200 0.003 0.000 0.769 158 S HN -0.528 7.588 8.310 -0.028 0.177 0.529 159 R N 0.000 120.393 120.500 -0.178 0.000 2.786 159 R HA 0.000 4.283 4.340 -0.095 0.000 0.208 159 R CA 0.000 55.997 56.100 -0.172 0.000 0.921 159 R CB 0.000 30.146 30.300 -0.257 0.000 0.687 159 R HN 0.000 7.946 8.270 -0.266 0.164 0.535