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 3c5c_1_C DATA FIRST_RESID 17 DATA SEQUENCE GPLEVNLAIL GRRGAGKSAL TVKFLTKRFI SEYDPNLEDT YSSEETVDHQ DATA SEQUENCE PVHLRVMDTA DLXXPRNCER YLNWAHAFLV VYSVDSRQSF DSSSSYLELL DATA SEQUENCE ALHAKETQXX XPALLLGNKL DMAQYRQVTK AEGVALAGRF GCLFFEVSAC DATA SEQUENCE LDFEHVQHVF HEAVREARR 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 17 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 17 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 17 G C 0.000 174.896 174.900 -0.006 0.000 0.946 17 G CA 0.000 45.125 45.100 0.041 0.000 0.502 18 P HA 0.141 4.561 4.420 -0.000 0.000 0.222 18 P C 1.696 178.930 177.300 -0.111 0.000 1.147 18 P CA 0.618 63.675 63.100 -0.072 0.000 0.790 18 P CB -0.015 31.649 31.700 -0.061 0.000 0.780 19 L N -1.001 120.130 121.223 -0.154 0.000 2.554 19 L HA 0.039 4.380 4.340 0.002 0.000 0.226 19 L C 0.861 177.604 176.870 -0.211 0.000 1.137 19 L CA 0.286 54.962 54.840 -0.272 0.000 0.863 19 L CB -0.567 41.147 42.059 -0.574 0.000 0.985 19 L HN 0.034 8.264 8.230 -0.000 0.000 0.451 20 E N 0.514 120.669 120.200 -0.075 0.000 2.354 20 E HA 0.308 4.660 4.350 0.002 0.000 0.269 20 E C -0.832 175.793 176.600 0.042 0.000 1.036 20 E CA -0.214 56.209 56.400 0.038 0.000 0.876 20 E CB 1.994 31.750 29.700 0.095 0.000 1.009 20 E HN -0.123 8.237 8.360 -0.000 0.000 0.416 21 V N 3.653 123.610 119.914 0.073 0.000 2.525 21 V HA 0.192 4.313 4.120 0.002 0.000 0.299 21 V C -0.757 175.322 176.094 -0.024 0.000 1.034 21 V CA -1.093 61.273 62.300 0.111 0.000 0.863 21 V CB 1.756 33.601 31.823 0.037 0.000 0.999 21 V HN 0.583 8.773 8.190 -0.000 0.000 0.423 22 N N 4.612 123.144 118.700 -0.279 0.000 2.437 22 N HA 0.520 5.261 4.740 0.002 0.000 0.259 22 N C -0.934 174.255 175.510 -0.536 0.000 0.983 22 N CA -0.201 52.353 53.050 -0.827 0.000 0.937 22 N CB 2.158 39.394 38.487 -2.084 0.000 1.122 22 N HN 0.626 9.006 8.380 -0.000 0.000 0.499 23 L N 1.631 122.756 121.223 -0.163 0.000 2.313 23 L HA 0.693 5.034 4.340 0.002 0.000 0.283 23 L C -0.592 176.352 176.870 0.123 0.000 1.013 23 L CA -0.798 53.998 54.840 -0.073 0.000 0.816 23 L CB 1.131 43.175 42.059 -0.026 0.000 1.236 23 L HN 0.466 8.696 8.230 -0.000 0.000 0.419 24 A N 6.386 129.206 122.820 0.001 0.000 2.288 24 A HA 0.665 4.986 4.320 0.002 0.000 0.320 24 A C -0.726 176.870 177.584 0.020 0.000 1.217 24 A CA -0.613 51.486 52.037 0.102 0.000 0.840 24 A CB 0.769 19.879 19.000 0.184 0.000 1.179 24 A HN 0.511 8.661 8.150 -0.000 0.000 0.504 25 I N 3.792 124.343 120.570 -0.031 0.000 2.312 25 I HA 0.405 4.576 4.170 0.002 0.000 0.290 25 I C -0.217 175.773 176.117 -0.211 0.000 1.008 25 I CA -0.224 61.014 61.300 -0.104 0.000 1.226 25 I CB 0.201 38.158 38.000 -0.071 0.000 1.371 25 I HN 0.505 8.715 8.210 -0.000 0.000 0.468 26 L N 4.928 125.963 121.223 -0.314 0.000 2.301 26 L HA 1.048 5.389 4.340 0.002 0.000 0.264 26 L C 0.330 176.853 176.870 -0.579 0.000 1.016 26 L CA -0.710 53.761 54.840 -0.616 0.000 0.821 26 L CB 2.279 43.786 42.059 -0.920 0.000 1.346 26 L HN 0.770 9.000 8.230 -0.000 0.000 0.429 27 G N 0.253 108.588 108.800 -0.776 0.000 2.345 27 G HA2 0.078 4.040 3.960 0.002 0.000 0.310 27 G HA3 0.078 4.040 3.960 0.002 0.000 0.310 27 G C -1.682 173.206 174.900 -0.020 0.000 1.476 27 G CA -1.059 43.856 45.100 -0.309 0.000 0.978 27 G HN 0.636 8.926 8.290 -0.000 0.000 0.656 28 R N 0.229 120.835 120.500 0.177 0.000 2.638 28 R HA 0.191 4.533 4.340 0.002 0.000 0.268 28 R C 1.047 177.411 176.300 0.108 0.000 1.006 28 R CA -0.097 56.108 56.100 0.174 0.000 1.088 28 R CB 0.322 30.720 30.300 0.163 0.000 0.950 28 R HN 0.652 8.922 8.270 -0.000 0.000 0.419 29 R N 1.946 122.507 120.500 0.102 0.000 2.585 29 R HA -0.008 4.334 4.340 0.002 0.000 0.275 29 R C 0.695 177.046 176.300 0.084 0.000 1.018 29 R CA 1.625 57.775 56.100 0.083 0.000 1.072 29 R CB 0.234 30.581 30.300 0.077 0.000 0.953 29 R HN 0.914 9.184 8.270 -0.000 0.000 0.419 30 G N 1.953 110.801 108.800 0.080 0.000 2.175 30 G HA2 -0.345 3.616 3.960 0.002 0.000 0.244 30 G HA3 -0.345 3.616 3.960 0.002 0.000 0.244 30 G C 0.708 175.661 174.900 0.089 0.000 0.982 30 G CA 0.361 45.512 45.100 0.084 0.000 0.641 30 G HN 0.801 9.091 8.290 -0.000 0.000 0.527 31 A N -0.039 122.832 122.820 0.085 0.000 2.066 31 A HA 0.513 4.835 4.320 0.002 0.000 0.218 31 A C 2.553 180.173 177.584 0.060 0.000 1.157 31 A CA 2.279 54.366 52.037 0.083 0.000 0.670 31 A CB -0.412 18.640 19.000 0.086 0.000 0.804 31 A HN 2.505 10.655 8.150 -0.000 0.000 0.453 32 G N -0.931 107.907 108.800 0.064 0.000 2.145 32 G HA2 -0.188 3.774 3.960 0.002 0.000 0.176 32 G HA3 -0.188 3.774 3.960 0.002 0.000 0.176 32 G C 0.657 175.581 174.900 0.040 0.000 1.013 32 G CA 0.474 45.616 45.100 0.070 0.000 0.689 32 G HN 0.463 8.753 8.290 -0.000 0.000 0.506 33 K N 0.321 120.733 120.400 0.021 0.000 2.026 33 K HA -0.034 4.287 4.320 0.002 0.000 0.208 33 K C 2.563 179.153 176.600 -0.017 0.000 1.048 33 K CA 1.726 58.011 56.287 -0.004 0.000 0.929 33 K CB -0.200 32.287 32.500 -0.022 0.000 0.713 33 K HN 0.306 8.556 8.250 -0.000 0.000 0.439 34 S N 0.760 116.445 115.700 -0.025 0.000 2.387 34 S HA -0.057 4.414 4.470 0.002 0.000 0.226 34 S C 2.130 176.590 174.600 -0.235 0.000 1.026 34 S CA 0.964 59.073 58.200 -0.151 0.000 0.972 34 S CB -0.126 63.062 63.200 -0.021 0.000 0.814 34 S HN 0.417 8.727 8.310 -0.000 0.000 0.477 35 A N 1.511 124.289 122.820 -0.069 0.000 1.902 35 A HA -0.016 4.306 4.320 0.002 0.000 0.217 35 A C 2.091 179.697 177.584 0.037 0.000 1.181 35 A CA 1.154 53.202 52.037 0.017 0.000 0.623 35 A CB -0.701 18.438 19.000 0.230 0.000 0.818 35 A HN 0.445 8.595 8.150 -0.000 0.000 0.443 36 L N -0.884 120.366 121.223 0.045 0.000 2.056 36 L HA -0.139 4.202 4.340 0.002 0.000 0.207 36 L C 2.802 179.718 176.870 0.076 0.000 1.078 36 L CA 1.690 56.588 54.840 0.096 0.000 0.749 36 L CB -0.748 41.386 42.059 0.126 0.000 0.901 36 L HN 0.351 8.581 8.230 -0.000 0.000 0.433 37 T N -0.733 113.819 114.554 -0.003 0.000 2.708 37 T HA -0.157 4.194 4.350 0.002 0.000 0.266 37 T C 1.946 176.491 174.700 -0.259 0.000 1.037 37 T CA 1.379 63.387 62.100 -0.154 0.000 1.146 37 T CB -0.184 68.514 68.868 -0.283 0.000 0.865 37 T HN 0.059 8.299 8.240 -0.000 0.000 0.435 38 V N 1.372 121.108 119.914 -0.297 0.000 2.453 38 V HA -0.092 4.029 4.120 0.002 0.000 0.247 38 V C 2.482 178.497 176.094 -0.132 0.000 1.048 38 V CA 1.392 63.524 62.300 -0.281 0.000 1.049 38 V CB -0.478 31.119 31.823 -0.377 0.000 0.672 38 V HN 0.299 8.489 8.190 -0.000 0.000 0.457 39 K N 0.676 121.051 120.400 -0.043 0.000 2.032 39 K HA -0.212 4.110 4.320 0.002 0.000 0.209 39 K C 1.944 178.600 176.600 0.092 0.000 1.048 39 K CA 1.887 58.209 56.287 0.060 0.000 0.927 39 K CB -0.806 31.760 32.500 0.109 0.000 0.712 39 K HN 0.337 8.587 8.250 -0.000 0.000 0.441 40 F N 0.772 120.608 119.950 -0.190 0.000 2.126 40 F HA -0.114 4.415 4.527 0.002 0.000 0.299 40 F C 1.608 177.334 175.800 -0.122 0.000 1.096 40 F CA 1.637 59.458 58.000 -0.300 0.000 1.255 40 F CB -0.147 38.162 39.000 -1.151 0.000 0.997 40 F HN 0.019 8.319 8.300 -0.000 0.000 0.479 41 L N -0.744 120.317 121.223 -0.269 0.000 2.179 41 L HA -0.071 4.271 4.340 0.002 0.000 0.208 41 L C 2.233 178.955 176.870 -0.246 0.000 1.096 41 L CA 1.616 56.287 54.840 -0.282 0.000 0.779 41 L CB -0.760 41.216 42.059 -0.138 0.000 0.922 41 L HN 0.343 8.573 8.230 -0.000 0.000 0.443 42 T N -5.527 108.907 114.554 -0.199 0.000 2.985 42 T HA 0.140 4.491 4.350 0.002 0.000 0.254 42 T C 0.900 175.459 174.700 -0.235 0.000 1.021 42 T CA -0.247 61.743 62.100 -0.182 0.000 0.957 42 T CB 0.289 69.087 68.868 -0.117 0.000 1.047 42 T HN 0.182 8.422 8.240 -0.000 0.000 0.511 43 K N 0.374 120.612 120.400 -0.270 0.000 3.407 43 K HA -0.133 4.189 4.320 0.002 0.000 0.312 43 K C -0.460 176.083 176.600 -0.095 0.000 1.302 43 K CA 0.639 56.732 56.287 -0.323 0.000 0.931 43 K CB -0.899 31.220 32.500 -0.634 0.000 1.257 43 K HN 0.348 8.598 8.250 -0.000 0.000 0.454 44 R N 0.263 120.742 120.500 -0.034 0.000 2.750 44 R HA 0.357 4.699 4.340 0.002 0.000 0.281 44 R C -0.715 175.648 176.300 0.105 0.000 0.972 44 R CA -0.868 55.249 56.100 0.028 0.000 0.912 44 R CB 0.697 30.989 30.300 -0.014 0.000 1.187 44 R HN 0.006 8.276 8.270 -0.000 0.000 0.464 45 F N 3.729 123.670 119.950 -0.015 0.000 2.421 45 F HA 0.342 4.870 4.527 0.002 0.000 0.358 45 F C -0.351 175.446 175.800 -0.006 0.000 1.115 45 F CA -0.978 57.017 58.000 -0.008 0.000 1.160 45 F CB 0.457 39.463 39.000 0.010 0.000 1.123 45 F HN 0.224 8.524 8.300 -0.000 0.000 0.508 46 I N 6.874 127.166 120.570 -0.465 0.000 2.354 46 I HA 0.107 4.278 4.170 0.002 0.000 0.286 46 I C 1.093 176.778 176.117 -0.720 0.000 1.007 46 I CA -0.193 60.827 61.300 -0.467 0.000 1.167 46 I CB 1.083 38.979 38.000 -0.173 0.000 1.320 46 I HN 0.748 8.958 8.210 -0.000 0.000 0.458 47 S N 4.401 119.616 115.700 -0.809 0.000 2.470 47 S HA 0.153 4.625 4.470 0.002 0.000 0.225 47 S C 0.519 174.996 174.600 -0.205 0.000 1.006 47 S CA 0.213 58.006 58.200 -0.679 0.000 0.934 47 S CB 0.071 63.012 63.200 -0.432 0.000 0.778 47 S HN 0.646 8.956 8.310 -0.000 0.000 0.517 48 E N 0.244 120.369 120.200 -0.125 0.000 2.182 48 E HA 0.427 4.778 4.350 0.002 0.000 0.258 48 E C -2.100 174.536 176.600 0.059 0.000 0.879 48 E CA -0.512 55.877 56.400 -0.019 0.000 0.754 48 E CB 1.438 31.122 29.700 -0.027 0.000 1.162 48 E HN 0.462 8.822 8.360 -0.000 0.000 0.419 49 Y N 2.610 122.876 120.300 -0.057 0.000 2.332 49 Y HA 0.085 4.636 4.550 0.002 0.000 0.325 49 Y C -0.569 175.328 175.900 -0.005 0.000 1.054 49 Y CA -1.148 56.931 58.100 -0.034 0.000 1.119 49 Y CB 1.030 39.466 38.460 -0.040 0.000 1.168 49 Y HN 0.417 8.697 8.280 -0.000 0.000 0.439 50 D N 8.108 128.303 120.400 -0.342 0.000 5.802 50 D HA -0.126 4.516 4.640 0.002 0.000 0.186 50 D C -1.723 174.551 176.300 -0.042 0.000 1.265 50 D CA 0.068 53.945 54.000 -0.204 0.000 0.778 50 D CB 0.941 41.565 40.800 -0.293 0.000 1.376 50 D HN 0.418 8.788 8.370 -0.000 0.000 0.788 51 P HA -0.093 4.327 4.420 -0.000 0.000 0.221 51 P C 0.732 178.064 177.300 0.052 0.000 1.145 51 P CA 0.737 63.870 63.100 0.055 0.000 0.795 51 P CB 0.272 31.999 31.700 0.045 0.000 0.775 52 N N -1.112 117.602 118.700 0.024 0.000 2.299 52 N HA 0.034 4.776 4.740 0.002 0.000 0.187 52 N C 0.377 175.906 175.510 0.030 0.000 1.099 52 N CA -0.060 53.006 53.050 0.026 0.000 0.867 52 N CB 0.037 38.529 38.487 0.010 0.000 0.974 52 N HN 0.160 8.540 8.380 -0.000 0.000 0.477 53 L N 2.207 123.447 121.223 0.029 0.000 2.369 53 L HA 0.163 4.504 4.340 0.002 0.000 0.279 53 L C 0.230 177.170 176.870 0.117 0.000 1.108 53 L CA -0.004 54.863 54.840 0.046 0.000 0.852 53 L CB 0.255 42.315 42.059 0.001 0.000 1.169 53 L HN 0.018 8.248 8.230 -0.000 0.000 0.452 54 E N 4.228 124.478 120.200 0.083 0.000 2.187 54 E HA 0.500 4.852 4.350 0.002 0.000 0.268 54 E C -1.486 175.144 176.600 0.049 0.000 0.896 54 E CA -0.584 55.870 56.400 0.091 0.000 0.766 54 E CB 1.171 30.905 29.700 0.057 0.000 1.142 54 E HN 0.723 9.083 8.360 -0.000 0.000 0.408 55 D N 1.675 122.121 120.400 0.077 0.000 2.671 55 D HA 0.272 4.914 4.640 0.002 0.000 0.273 55 D C -1.541 174.732 176.300 -0.046 0.000 1.264 55 D CA -0.363 53.591 54.000 -0.076 0.000 0.788 55 D CB 2.295 42.947 40.800 -0.246 0.000 1.324 55 D HN 0.347 8.717 8.370 -0.000 0.000 0.424 56 T N 1.657 116.108 114.554 -0.172 0.000 2.758 56 T HA 0.481 4.833 4.350 0.002 0.000 0.285 56 T C -0.702 173.934 174.700 -0.108 0.000 0.981 56 T CA -0.251 61.825 62.100 -0.039 0.000 0.965 56 T CB 0.169 68.985 68.868 -0.086 0.000 0.927 56 T HN 0.110 8.350 8.240 -0.000 0.000 0.448 57 Y N 1.171 121.522 120.300 0.085 0.000 2.341 57 Y HA 0.484 5.035 4.550 0.002 0.000 0.337 57 Y C 0.813 176.781 175.900 0.113 0.000 1.014 57 Y CA -0.852 57.300 58.100 0.087 0.000 1.111 57 Y CB 1.461 39.970 38.460 0.081 0.000 1.194 57 Y HN 0.489 8.769 8.280 -0.000 0.000 0.462 58 S N 2.385 118.205 115.700 0.200 0.000 2.451 58 S HA 0.697 5.169 4.470 0.002 0.000 0.301 58 S C -0.672 174.012 174.600 0.140 0.000 1.116 58 S CA -0.809 57.487 58.200 0.160 0.000 1.093 58 S CB 1.123 64.381 63.200 0.098 0.000 1.017 58 S HN 0.693 9.003 8.310 -0.000 0.000 0.482 59 S N 2.184 117.972 115.700 0.148 0.000 2.570 59 S HA 0.546 5.017 4.470 0.002 0.000 0.270 59 S C -1.596 173.080 174.600 0.128 0.000 1.149 59 S CA -1.077 57.192 58.200 0.114 0.000 0.837 59 S CB 1.321 64.588 63.200 0.112 0.000 1.124 59 S HN 0.579 8.889 8.310 -0.000 0.000 0.465 60 E N 0.914 121.170 120.200 0.094 0.000 2.156 60 E HA 0.526 4.878 4.350 0.002 0.000 0.279 60 E C -0.612 176.054 176.600 0.110 0.000 0.965 60 E CA -0.693 55.783 56.400 0.127 0.000 0.789 60 E CB 1.064 30.823 29.700 0.098 0.000 1.098 60 E HN 0.527 8.887 8.360 -0.000 0.000 0.397 61 E N 1.296 121.573 120.200 0.129 0.000 2.410 61 E HA 0.453 4.805 4.350 0.002 0.000 0.269 61 E C -0.898 175.727 176.600 0.042 0.000 0.937 61 E CA -0.829 55.641 56.400 0.116 0.000 0.793 61 E CB 2.226 32.056 29.700 0.218 0.000 1.314 61 E HN 0.253 8.613 8.360 -0.000 0.000 0.447 62 T N 0.564 115.110 114.554 -0.014 0.000 2.840 62 T HA 0.463 4.815 4.350 0.002 0.000 0.287 62 T C -0.757 173.758 174.700 -0.309 0.000 0.991 62 T CA -0.502 61.540 62.100 -0.096 0.000 0.964 62 T CB 1.131 69.976 68.868 -0.039 0.000 0.954 62 T HN 0.103 8.343 8.240 -0.000 0.000 0.438 63 V N 3.574 123.300 119.914 -0.315 0.000 2.443 63 V HA 0.315 4.437 4.120 0.002 0.000 0.293 63 V C -0.367 175.586 176.094 -0.234 0.000 1.021 63 V CA -0.895 61.156 62.300 -0.415 0.000 0.848 63 V CB 1.539 33.145 31.823 -0.361 0.000 0.998 63 V HN 1.005 9.195 8.190 -0.000 0.000 0.424 64 D N 5.265 125.510 120.400 -0.258 0.000 2.686 64 D HA -0.209 4.433 4.640 0.002 0.000 0.235 64 D C 0.752 176.967 176.300 -0.141 0.000 1.160 64 D CA 1.343 55.204 54.000 -0.232 0.000 0.645 64 D CB -0.828 39.942 40.800 -0.050 0.000 1.039 64 D HN 1.035 9.405 8.370 -0.000 0.000 0.423 65 H N -3.268 115.785 119.070 -0.028 0.000 3.109 65 H HA -0.199 4.358 4.556 0.003 0.000 0.245 65 H C 0.129 175.441 175.328 -0.027 0.000 1.187 65 H CA 1.405 57.442 56.048 -0.018 0.000 1.136 65 H CB -1.740 28.018 29.762 -0.007 0.000 1.243 65 H HN 0.519 8.799 8.280 -0.000 0.000 0.328 66 Q N 1.248 121.055 119.800 0.012 0.000 2.353 66 Q HA 0.395 4.736 4.340 0.002 0.000 0.268 66 Q C -2.404 173.572 176.000 -0.040 0.000 1.045 66 Q CA -1.895 53.902 55.803 -0.011 0.000 0.811 66 Q CB 2.759 31.480 28.738 -0.029 0.000 1.305 66 Q HN 0.014 8.284 8.270 -0.000 0.000 0.447 67 P HA 0.093 4.513 4.420 -0.000 0.000 0.272 67 P C -0.882 176.368 177.300 -0.084 0.000 1.223 67 P CA -0.149 62.929 63.100 -0.037 0.000 0.784 67 P CB 0.833 32.514 31.700 -0.032 0.000 0.923 68 V N 2.661 122.554 119.914 -0.035 0.000 2.623 68 V HA 0.224 4.346 4.120 0.002 0.000 0.304 68 V C -0.204 175.954 176.094 0.105 0.000 1.054 68 V CA -0.578 61.703 62.300 -0.032 0.000 0.882 68 V CB 1.210 33.033 31.823 0.001 0.000 1.002 68 V HN 0.538 8.728 8.190 -0.000 0.000 0.424 69 H N 4.567 123.660 119.070 0.038 0.000 2.908 69 H HA 0.406 4.964 4.556 0.002 0.000 0.269 69 H C -0.384 174.987 175.328 0.072 0.000 1.303 69 H CA -0.677 55.404 56.048 0.054 0.000 1.341 69 H CB 1.104 30.893 29.762 0.045 0.000 1.519 69 H HN 0.403 8.683 8.280 -0.000 0.000 0.505 70 L N 4.060 125.412 121.223 0.215 0.000 2.326 70 L HA 0.298 4.639 4.340 0.002 0.000 0.278 70 L C -0.308 176.684 176.870 0.203 0.000 1.092 70 L CA -0.395 54.558 54.840 0.188 0.000 0.810 70 L CB 0.557 42.753 42.059 0.227 0.000 1.153 70 L HN 0.517 8.747 8.230 -0.000 0.000 0.439 71 R N 4.876 125.497 120.500 0.201 0.000 2.435 71 R HA 0.484 4.826 4.340 0.002 0.000 0.308 71 R C -1.533 174.983 176.300 0.360 0.000 0.975 71 R CA -0.681 55.596 56.100 0.295 0.000 0.867 71 R CB 1.411 31.935 30.300 0.374 0.000 1.171 71 R HN 0.396 8.666 8.270 -0.000 0.000 0.470 72 V N 4.543 124.670 119.914 0.355 0.000 2.347 72 V HA 0.363 4.485 4.120 0.002 0.000 0.280 72 V C 0.489 176.791 176.094 0.346 0.000 1.021 72 V CA -0.603 61.897 62.300 0.333 0.000 0.847 72 V CB 1.621 33.611 31.823 0.277 0.000 0.990 72 V HN 0.659 8.849 8.190 -0.000 0.000 0.444 73 M N 4.751 124.520 119.600 0.281 0.000 2.094 73 M HA 0.373 4.854 4.480 0.002 0.000 0.348 73 M C -0.587 175.779 176.300 0.111 0.000 1.267 73 M CA -0.393 54.968 55.300 0.102 0.000 1.125 73 M CB 0.443 32.933 32.600 -0.183 0.000 1.527 73 M HN 0.720 9.010 8.290 -0.000 0.000 0.447 74 D N 4.527 125.031 120.400 0.173 0.000 2.359 74 D HA 0.245 4.886 4.640 0.002 0.000 0.230 74 D C -0.376 175.979 176.300 0.091 0.000 1.118 74 D CA -0.104 53.965 54.000 0.116 0.000 0.844 74 D CB 1.102 41.976 40.800 0.124 0.000 1.059 74 D HN 0.641 9.011 8.370 -0.000 0.000 0.493 75 T N 0.543 115.103 114.554 0.009 0.000 2.918 75 T HA 0.697 5.049 4.350 0.002 0.000 0.283 75 T C 0.089 174.808 174.700 0.032 0.000 1.001 75 T CA -0.935 61.167 62.100 0.004 0.000 1.041 75 T CB 1.730 70.540 68.868 -0.098 0.000 1.028 75 T HN 0.384 8.624 8.240 -0.000 0.000 0.511 76 A N 1.948 124.805 122.820 0.062 0.000 3.127 76 A HA 0.450 4.772 4.320 0.002 0.000 0.319 76 A C -0.292 177.347 177.584 0.092 0.000 1.104 76 A CA -0.788 51.293 52.037 0.072 0.000 0.802 76 A CB 0.063 19.107 19.000 0.073 0.000 1.193 76 A HN 0.819 8.969 8.150 -0.000 0.000 0.479 77 D N 0.709 121.180 120.400 0.120 0.000 2.378 77 D HA 0.296 4.938 4.640 0.002 0.000 0.238 77 D C 0.681 177.050 176.300 0.116 0.000 1.180 77 D CA 0.352 54.448 54.000 0.161 0.000 0.895 77 D CB 0.833 41.790 40.800 0.261 0.000 1.192 77 D HN 0.291 8.661 8.370 -0.000 0.000 0.438 82 R N -0.281 120.244 120.500 0.042 0.000 2.781 82 R HA 0.709 5.050 4.340 0.002 0.000 0.268 82 R C -0.092 176.192 176.300 -0.026 0.000 1.047 82 R CA -0.059 56.041 56.100 -0.001 0.000 0.925 82 R CB -0.196 30.103 30.300 -0.002 0.000 1.246 82 R HN 0.670 8.940 8.270 -0.000 0.000 0.456 83 N N -1.063 117.605 118.700 -0.053 0.000 2.701 83 N HA -0.214 4.527 4.740 0.002 0.000 0.250 83 N C 0.636 176.025 175.510 -0.202 0.000 1.046 83 N CA 0.974 53.970 53.050 -0.089 0.000 0.733 83 N CB -1.770 36.683 38.487 -0.058 0.000 0.973 83 N HN 0.712 9.092 8.380 -0.000 0.000 0.541 84 C N -0.737 118.403 119.300 -0.268 0.000 2.419 84 C HA -0.097 4.364 4.460 0.002 0.000 0.281 84 C C 2.115 176.650 174.990 -0.757 0.000 1.336 84 C CA 0.909 59.548 59.018 -0.631 0.000 1.770 84 C CB -0.896 26.640 27.740 -0.340 0.000 1.929 84 C HN 0.585 8.815 8.230 -0.000 0.000 0.509 85 E N 1.083 121.069 120.200 -0.358 0.000 2.265 85 E HA -0.196 4.155 4.350 0.002 0.000 0.196 85 E C 2.277 178.773 176.600 -0.172 0.000 0.996 85 E CA 0.794 57.064 56.400 -0.216 0.000 0.832 85 E CB -0.346 29.304 29.700 -0.083 0.000 0.756 85 E HN 0.718 9.078 8.360 -0.000 0.000 0.491 86 R N 0.572 120.935 120.500 -0.228 0.000 2.117 86 R HA -0.237 4.105 4.340 0.002 0.000 0.243 86 R C 1.746 178.017 176.300 -0.048 0.000 1.143 86 R CA 1.951 57.968 56.100 -0.138 0.000 0.968 86 R CB -0.730 29.489 30.300 -0.135 0.000 0.863 86 R HN 0.499 8.769 8.270 -0.000 0.000 0.444 87 Y N -1.065 119.276 120.300 0.068 0.000 2.464 87 Y HA 0.319 4.870 4.550 0.002 0.000 0.288 87 Y C 2.211 178.308 175.900 0.329 0.000 1.133 87 Y CA -0.533 57.693 58.100 0.210 0.000 1.223 87 Y CB -0.414 38.188 38.460 0.236 0.000 1.187 87 Y HN -0.201 8.079 8.280 -0.000 0.000 0.539 88 L N 1.078 122.404 121.223 0.173 0.000 2.042 88 L HA -0.217 4.125 4.340 0.002 0.000 0.210 88 L C 1.223 178.130 176.870 0.062 0.000 1.076 88 L CA 1.718 56.582 54.840 0.040 0.000 0.749 88 L CB -0.537 41.196 42.059 -0.543 0.000 0.893 88 L HN 0.335 8.565 8.230 -0.000 0.000 0.432 89 N N -1.929 116.836 118.700 0.108 0.000 2.383 89 N HA -0.086 4.655 4.740 0.002 0.000 0.192 89 N C 1.090 176.752 175.510 0.252 0.000 1.141 89 N CA 0.385 53.562 53.050 0.211 0.000 0.851 89 N CB 0.236 38.825 38.487 0.170 0.000 0.976 89 N HN 0.486 8.866 8.380 -0.000 0.000 0.465 90 W N 0.617 121.934 121.300 0.030 0.000 3.063 90 W HA 0.474 5.135 4.660 0.003 0.000 0.246 90 W C 0.127 176.521 176.519 -0.208 0.000 1.145 90 W CA 0.031 57.345 57.345 -0.052 0.000 1.510 90 W CB 0.061 29.504 29.460 -0.029 0.000 0.904 90 W HN -0.157 8.023 8.180 -0.000 0.000 0.679 91 A N 0.885 123.654 122.820 -0.086 0.000 2.425 91 A HA 0.155 4.477 4.320 0.002 0.000 0.249 91 A C 0.045 177.287 177.584 -0.571 0.000 1.084 91 A CA 0.379 52.066 52.037 -0.583 0.000 0.781 91 A CB 0.038 18.541 19.000 -0.828 0.000 1.019 91 A HN 0.567 8.717 8.150 -0.000 0.000 0.490 92 H N 0.658 119.441 119.070 -0.477 0.000 2.562 92 H HA 0.459 5.016 4.556 0.003 0.000 0.267 92 H C 0.623 175.786 175.328 -0.275 0.000 0.959 92 H CA 0.589 56.454 56.048 -0.305 0.000 1.204 92 H CB 0.479 30.080 29.762 -0.268 0.000 1.430 92 H HN 0.820 9.100 8.280 -0.000 0.000 0.545 93 A N 0.367 122.990 122.820 -0.328 0.000 2.612 93 A HA 0.531 4.852 4.320 0.002 0.000 0.293 93 A C -1.948 175.340 177.584 -0.494 0.000 1.075 93 A CA -0.674 51.204 52.037 -0.265 0.000 0.680 93 A CB 0.973 19.910 19.000 -0.106 0.000 1.279 93 A HN 0.085 8.235 8.150 -0.000 0.000 0.411 94 F N 0.270 120.210 119.950 -0.017 0.000 2.520 94 F HA 0.651 5.180 4.527 0.002 0.000 0.322 94 F C -0.115 175.624 175.800 -0.102 0.000 1.103 94 F CA -0.555 57.413 58.000 -0.053 0.000 0.926 94 F CB 2.052 41.032 39.000 -0.034 0.000 1.154 94 F HN 0.384 8.684 8.300 -0.000 0.000 0.453 95 L N 3.960 125.188 121.223 0.009 0.000 2.296 95 L HA 0.640 4.981 4.340 0.002 0.000 0.286 95 L C -0.890 175.941 176.870 -0.065 0.000 1.023 95 L CA -0.961 53.825 54.840 -0.091 0.000 0.812 95 L CB 1.540 43.429 42.059 -0.284 0.000 1.223 95 L HN 0.301 8.531 8.230 -0.000 0.000 0.421 96 V N 4.495 124.390 119.914 -0.031 0.000 2.384 96 V HA 0.412 4.534 4.120 0.002 0.000 0.287 96 V C 0.020 176.124 176.094 0.016 0.000 1.020 96 V CA -0.610 61.655 62.300 -0.058 0.000 0.850 96 V CB 2.045 33.844 31.823 -0.040 0.000 0.987 96 V HN 0.427 8.617 8.190 -0.000 0.000 0.436 97 V N 6.268 126.173 119.914 -0.015 0.000 2.459 97 V HA 0.605 4.726 4.120 0.002 0.000 0.295 97 V C -0.606 175.584 176.094 0.160 0.000 1.029 97 V CA -0.661 61.654 62.300 0.025 0.000 0.874 97 V CB 1.382 33.178 31.823 -0.046 0.000 0.985 97 V HN 0.881 9.071 8.190 -0.000 0.000 0.438 98 Y N 1.723 122.090 120.300 0.111 0.000 2.662 98 Y HA 0.870 5.422 4.550 0.002 0.000 0.335 98 Y C 0.040 176.024 175.900 0.139 0.000 1.066 98 Y CA -1.349 56.840 58.100 0.148 0.000 1.116 98 Y CB 1.525 40.134 38.460 0.248 0.000 1.308 98 Y HN 0.551 8.831 8.280 -0.000 0.000 0.502 99 S N 0.293 116.139 115.700 0.245 0.000 2.475 99 S HA 0.383 4.855 4.470 0.002 0.000 0.298 99 S C 0.649 175.394 174.600 0.243 0.000 1.119 99 S CA -0.207 58.057 58.200 0.107 0.000 1.085 99 S CB 1.231 64.495 63.200 0.106 0.000 1.028 99 S HN 1.407 9.717 8.310 -0.000 0.000 0.489 100 V N -0.676 119.301 119.914 0.105 0.000 2.913 100 V HA -0.054 4.067 4.120 0.002 0.000 0.260 100 V C 1.323 177.487 176.094 0.117 0.000 1.098 100 V CA 1.701 64.102 62.300 0.169 0.000 1.121 100 V CB -1.149 30.723 31.823 0.081 0.000 0.714 100 V HN 0.949 9.139 8.190 -0.000 0.000 0.487 101 D N 0.165 120.623 120.400 0.096 0.000 2.342 101 D HA 0.142 4.783 4.640 0.002 0.000 0.221 101 D C 0.778 177.129 176.300 0.085 0.000 1.101 101 D CA 0.581 54.623 54.000 0.070 0.000 0.837 101 D CB 0.232 41.062 40.800 0.051 0.000 0.938 101 D HN 0.493 8.863 8.370 -0.000 0.000 0.508 102 S N -0.048 115.729 115.700 0.129 0.000 2.746 102 S HA 0.353 4.825 4.470 0.002 0.000 0.273 102 S C 0.611 175.309 174.600 0.162 0.000 1.172 102 S CA -0.758 57.523 58.200 0.134 0.000 1.116 102 S CB 1.261 64.549 63.200 0.147 0.000 1.057 102 S HN -0.015 8.295 8.310 -0.000 0.000 0.483 103 R N 3.459 124.025 120.500 0.111 0.000 2.105 103 R HA -0.041 4.301 4.340 0.002 0.000 0.239 103 R C 1.925 178.319 176.300 0.156 0.000 1.135 103 R CA 2.082 58.258 56.100 0.125 0.000 0.967 103 R CB -0.440 29.907 30.300 0.078 0.000 0.861 103 R HN 0.760 9.030 8.270 -0.000 0.000 0.442 104 Q N -0.649 119.221 119.800 0.117 0.000 2.084 104 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 104 Q C 2.177 178.249 176.000 0.120 0.000 0.978 104 Q CA 1.847 57.709 55.803 0.098 0.000 0.844 104 Q CB -0.318 28.468 28.738 0.079 0.000 0.898 104 Q HN 0.364 8.634 8.270 -0.000 0.000 0.426 105 S N 0.162 115.962 115.700 0.166 0.000 2.370 105 S HA -0.164 4.307 4.470 0.002 0.000 0.226 105 S C 1.614 176.356 174.600 0.237 0.000 1.033 105 S CA 0.965 59.294 58.200 0.214 0.000 1.011 105 S CB -0.267 63.094 63.200 0.268 0.000 0.852 105 S HN 0.376 8.686 8.310 -0.000 0.000 0.457 106 F N 2.555 122.512 119.950 0.012 0.000 2.102 106 F HA -0.082 4.446 4.527 0.002 0.000 0.298 106 F C 1.967 177.667 175.800 -0.165 0.000 1.105 106 F CA 1.887 59.722 58.000 -0.275 0.000 1.239 106 F CB -0.665 38.109 39.000 -0.377 0.000 0.991 106 F HN 0.197 8.497 8.300 -0.000 0.000 0.474 107 D N -0.375 119.982 120.400 -0.071 0.000 2.123 107 D HA -0.154 4.488 4.640 0.002 0.000 0.196 107 D C 2.434 178.657 176.300 -0.128 0.000 0.992 107 D CA 1.651 55.569 54.000 -0.137 0.000 0.833 107 D CB -0.523 40.262 40.800 -0.026 0.000 0.954 107 D HN 0.254 8.624 8.370 -0.000 0.000 0.455 108 S N 0.254 115.931 115.700 -0.039 0.000 2.423 108 S HA -0.137 4.335 4.470 0.002 0.000 0.231 108 S C 2.140 176.765 174.600 0.042 0.000 1.014 108 S CA 1.132 59.330 58.200 -0.003 0.000 0.965 108 S CB -0.179 63.075 63.200 0.091 0.000 0.785 108 S HN 0.409 8.719 8.310 -0.000 0.000 0.495 109 S N 2.505 118.211 115.700 0.009 0.000 2.382 109 S HA -0.136 4.336 4.470 0.002 0.000 0.228 109 S C 2.032 176.534 174.600 -0.163 0.000 1.027 109 S CA 1.443 59.649 58.200 0.009 0.000 0.991 109 S CB -0.747 62.454 63.200 0.002 0.000 0.823 109 S HN 0.615 8.925 8.310 -0.000 0.000 0.469 110 S N 1.468 116.983 115.700 -0.308 0.000 2.402 110 S HA -0.022 4.449 4.470 0.002 0.000 0.229 110 S C 1.973 176.405 174.600 -0.280 0.000 1.021 110 S CA 1.131 59.129 58.200 -0.338 0.000 0.974 110 S CB -0.961 62.079 63.200 -0.267 0.000 0.800 110 S HN 0.507 8.817 8.310 -0.000 0.000 0.484 111 S N 0.778 116.350 115.700 -0.214 0.000 2.383 111 S HA 0.027 4.498 4.470 0.002 0.000 0.227 111 S C 1.498 175.927 174.600 -0.285 0.000 1.026 111 S CA 1.136 59.196 58.200 -0.234 0.000 0.981 111 S CB -0.558 62.481 63.200 -0.269 0.000 0.818 111 S HN 0.643 8.953 8.310 -0.000 0.000 0.472 112 Y N 1.723 121.905 120.300 -0.198 0.000 2.242 112 Y HA 0.032 4.583 4.550 0.002 0.000 0.291 112 Y C 2.054 177.767 175.900 -0.311 0.000 1.137 112 Y CA 0.638 58.614 58.100 -0.206 0.000 1.181 112 Y CB -0.496 37.855 38.460 -0.180 0.000 0.989 112 Y HN 0.163 8.443 8.280 -0.000 0.000 0.527 113 L N -0.441 120.579 121.223 -0.338 0.000 2.131 113 L HA -0.207 4.134 4.340 0.002 0.000 0.210 113 L C 2.155 178.662 176.870 -0.605 0.000 1.092 113 L CA 1.363 55.785 54.840 -0.698 0.000 0.759 113 L CB -0.449 40.742 42.059 -1.446 0.000 0.903 113 L HN 0.266 8.496 8.230 -0.000 0.000 0.435 114 E N 0.035 119.995 120.200 -0.400 0.000 2.051 114 E HA -0.265 4.087 4.350 0.002 0.000 0.192 114 E C 2.087 178.681 176.600 -0.009 0.000 0.991 114 E CA 1.153 57.549 56.400 -0.007 0.000 0.799 114 E CB -0.204 29.511 29.700 0.025 0.000 0.748 114 E HN 0.236 8.596 8.360 -0.000 0.000 0.449 115 L N 1.270 122.451 121.223 -0.070 0.000 1.990 115 L HA -0.230 4.112 4.340 0.002 0.000 0.213 115 L C 2.082 178.944 176.870 -0.014 0.000 1.072 115 L CA 1.713 56.533 54.840 -0.034 0.000 0.755 115 L CB -0.440 41.596 42.059 -0.037 0.000 0.889 115 L HN 0.147 8.377 8.230 -0.000 0.000 0.432 116 L N -0.850 120.322 121.223 -0.086 0.000 2.083 116 L HA -0.215 4.127 4.340 0.002 0.000 0.209 116 L C 2.673 179.571 176.870 0.046 0.000 1.083 116 L CA 1.207 55.983 54.840 -0.106 0.000 0.752 116 L CB -0.991 40.918 42.059 -0.250 0.000 0.899 116 L HN 0.450 8.680 8.230 -0.000 0.000 0.433 117 A N 0.378 123.244 122.820 0.075 0.000 1.858 117 A HA -0.176 4.145 4.320 0.002 0.000 0.216 117 A C 2.243 179.890 177.584 0.106 0.000 1.190 117 A CA 1.394 53.514 52.037 0.138 0.000 0.617 117 A CB -0.733 18.407 19.000 0.234 0.000 0.827 117 A HN 0.333 8.483 8.150 -0.000 0.000 0.443 118 L N -1.337 119.943 121.223 0.094 0.000 1.990 118 L HA -0.276 4.065 4.340 0.002 0.000 0.213 118 L C 2.767 179.694 176.870 0.096 0.000 1.072 118 L CA 1.984 56.870 54.840 0.078 0.000 0.755 118 L CB -0.894 41.204 42.059 0.065 0.000 0.889 118 L HN 0.625 8.855 8.230 -0.000 0.000 0.432 119 H N 0.129 119.215 119.070 0.025 0.000 2.353 119 H HA -0.179 4.378 4.556 0.003 0.000 0.300 119 H C 2.161 177.522 175.328 0.055 0.000 1.090 119 H CA 1.533 57.605 56.048 0.039 0.000 1.327 119 H CB 0.334 30.122 29.762 0.044 0.000 1.383 119 H HN 0.361 8.641 8.280 -0.000 0.000 0.508 120 A N 1.039 123.909 122.820 0.083 0.000 1.883 120 A HA -0.236 4.086 4.320 0.002 0.000 0.217 120 A C 2.647 180.225 177.584 -0.011 0.000 1.186 120 A CA 2.946 55.005 52.037 0.037 0.000 0.624 120 A CB -1.031 18.026 19.000 0.094 0.000 0.822 120 A HN 0.594 8.744 8.150 -0.000 0.000 0.444 121 K N 0.000 120.405 120.400 0.009 0.000 2.025 121 K HA -0.137 4.185 4.320 0.002 0.000 0.207 121 K C 1.820 178.404 176.600 -0.027 0.000 1.049 121 K CA 1.792 58.078 56.287 -0.001 0.000 0.933 121 K CB -0.851 31.658 32.500 0.015 0.000 0.714 121 K HN 0.753 9.003 8.250 -0.000 0.000 0.438 122 E N 0.046 120.220 120.200 -0.044 0.000 2.106 122 E HA -0.112 4.239 4.350 0.002 0.000 0.192 122 E C 2.281 178.824 176.600 -0.095 0.000 0.984 122 E CA 1.726 58.093 56.400 -0.054 0.000 0.806 122 E CB 0.008 29.689 29.700 -0.031 0.000 0.750 122 E HN 0.790 9.150 8.360 -0.000 0.000 0.458 123 T N -1.811 112.632 114.554 -0.185 0.000 3.060 123 T HA 0.010 4.361 4.350 0.002 0.000 0.249 123 T C 0.399 175.044 174.700 -0.092 0.000 1.079 123 T CA -0.311 61.682 62.100 -0.178 0.000 1.013 123 T CB 0.334 68.992 68.868 -0.350 0.000 0.975 123 T HN -0.099 8.141 8.240 -0.000 0.000 0.518 129 A N 1.780 124.713 122.820 0.189 0.000 2.435 129 A HA 0.853 5.174 4.320 0.002 0.000 0.304 129 A C -1.676 175.993 177.584 0.142 0.000 1.064 129 A CA -0.692 51.458 52.037 0.188 0.000 0.727 129 A CB 1.242 20.337 19.000 0.160 0.000 1.284 129 A HN 0.370 8.520 8.150 -0.000 0.000 0.415 130 L N 1.588 122.885 121.223 0.123 0.000 2.349 130 L HA 0.509 4.850 4.340 0.002 0.000 0.278 130 L C -0.589 176.371 176.870 0.149 0.000 0.996 130 L CA -0.295 54.635 54.840 0.150 0.000 0.825 130 L CB 1.554 43.680 42.059 0.113 0.000 1.243 130 L HN 0.677 8.907 8.230 -0.000 0.000 0.412 131 L N 4.835 126.199 121.223 0.235 0.000 2.290 131 L HA 0.523 4.865 4.340 0.002 0.000 0.284 131 L C -0.936 176.128 176.870 0.324 0.000 1.078 131 L CA 0.193 55.224 54.840 0.319 0.000 0.815 131 L CB 0.520 42.851 42.059 0.453 0.000 1.162 131 L HN 0.451 8.681 8.230 -0.000 0.000 0.435 132 L N 5.439 126.774 121.223 0.188 0.000 2.319 132 L HA 0.512 4.854 4.340 0.002 0.000 0.281 132 L C 0.509 177.226 176.870 -0.255 0.000 1.005 132 L CA -0.670 54.160 54.840 -0.017 0.000 0.828 132 L CB 1.626 43.629 42.059 -0.094 0.000 1.227 132 L HN 0.779 9.009 8.230 -0.000 0.000 0.415 133 G N 1.798 110.372 108.800 -0.377 0.000 2.546 133 G HA2 0.193 4.154 3.960 0.002 0.000 0.320 133 G HA3 0.193 4.154 3.960 0.002 0.000 0.320 133 G C -0.335 174.325 174.900 -0.399 0.000 0.984 133 G CA -0.245 44.353 45.100 -0.836 0.000 1.183 133 G HN 0.561 8.851 8.290 -0.000 0.000 0.443 134 N N 1.249 119.738 118.700 -0.352 0.000 2.447 134 N HA 0.279 5.021 4.740 0.002 0.000 0.271 134 N C 0.658 176.114 175.510 -0.090 0.000 1.226 134 N CA -0.519 52.442 53.050 -0.149 0.000 0.980 134 N CB 0.459 38.889 38.487 -0.096 0.000 1.206 134 N HN 0.475 8.855 8.380 -0.000 0.000 0.558 135 K N -0.190 120.182 120.400 -0.047 0.000 3.167 135 K HA -0.183 4.139 4.320 0.002 0.000 0.272 135 K C 0.421 176.998 176.600 -0.039 0.000 1.137 135 K CA 0.173 56.438 56.287 -0.036 0.000 0.800 135 K CB -1.739 30.758 32.500 -0.005 0.000 1.253 135 K HN 0.387 8.637 8.250 -0.000 0.000 0.497 136 L N 2.247 123.442 121.223 -0.047 0.000 2.127 136 L HA -0.194 4.147 4.340 0.002 0.000 0.211 136 L C 2.276 179.112 176.870 -0.057 0.000 1.089 136 L CA 2.570 57.380 54.840 -0.050 0.000 0.757 136 L CB -0.351 41.667 42.059 -0.069 0.000 0.899 136 L HN 0.434 8.664 8.230 -0.000 0.000 0.434 137 D N -1.180 119.177 120.400 -0.071 0.000 2.271 137 D HA -0.260 4.382 4.640 0.002 0.000 0.207 137 D C 1.323 177.595 176.300 -0.047 0.000 0.983 137 D CA 1.027 54.984 54.000 -0.072 0.000 0.878 137 D CB -0.304 40.436 40.800 -0.101 0.000 0.920 137 D HN 0.378 8.748 8.370 -0.000 0.000 0.479 138 M N 0.405 119.985 119.600 -0.033 0.000 2.626 138 M HA 0.311 4.793 4.480 0.002 0.000 0.262 138 M C 1.646 177.942 176.300 -0.006 0.000 1.256 138 M CA -0.304 54.988 55.300 -0.013 0.000 0.981 138 M CB 0.236 32.836 32.600 0.001 0.000 1.492 138 M HN 0.051 8.341 8.290 -0.000 0.000 0.474 139 A N 0.485 123.297 122.820 -0.013 0.000 2.024 139 A HA -0.174 4.147 4.320 0.002 0.000 0.220 139 A C 2.298 179.880 177.584 -0.003 0.000 1.164 139 A CA 2.270 54.303 52.037 -0.006 0.000 0.643 139 A CB -0.607 18.385 19.000 -0.013 0.000 0.806 139 A HN 0.592 8.742 8.150 -0.000 0.000 0.451 140 Q N -2.363 117.434 119.800 -0.005 0.000 2.226 140 Q HA -0.094 4.247 4.340 0.002 0.000 0.204 140 Q C 1.905 177.907 176.000 0.002 0.000 0.975 140 Q CA 1.970 57.772 55.803 -0.002 0.000 0.866 140 Q CB -1.452 27.284 28.738 -0.003 0.000 0.915 140 Q HN 1.515 9.785 8.270 -0.000 0.000 0.440 141 Y N 0.046 120.349 120.300 0.006 0.000 2.658 141 Y HA 0.567 5.119 4.550 0.002 0.000 0.276 141 Y C 0.946 176.855 175.900 0.014 0.000 1.167 141 Y CA -0.601 57.506 58.100 0.011 0.000 1.230 141 Y CB -0.389 38.080 38.460 0.015 0.000 1.144 141 Y HN 0.423 8.703 8.280 -0.000 0.000 0.529 142 R N 1.365 121.871 120.500 0.011 0.000 2.523 142 R HA -0.024 4.317 4.340 0.002 0.000 0.281 142 R C 0.506 176.808 176.300 0.004 0.000 0.969 142 R CA 0.742 56.849 56.100 0.011 0.000 1.093 142 R CB 0.417 30.719 30.300 0.003 0.000 0.917 142 R HN 0.775 9.045 8.270 -0.000 0.000 0.408 143 Q N 1.048 120.851 119.800 0.005 0.000 2.281 143 Q HA 0.135 4.476 4.340 0.002 0.000 0.215 143 Q C -0.436 175.517 176.000 -0.077 0.000 0.867 143 Q CA 0.264 56.058 55.803 -0.015 0.000 0.940 143 Q CB 1.176 29.922 28.738 0.012 0.000 1.111 143 Q HN 0.300 8.570 8.270 -0.000 0.000 0.513 144 V N 1.205 121.059 119.914 -0.099 0.000 2.686 144 V HA 0.264 4.386 4.120 0.002 0.000 0.306 144 V C 0.130 176.147 176.094 -0.129 0.000 1.065 144 V CA -0.968 61.186 62.300 -0.244 0.000 0.894 144 V CB 1.779 33.297 31.823 -0.508 0.000 1.004 144 V HN 0.188 8.378 8.190 -0.000 0.000 0.424 145 T N 0.184 114.651 114.554 -0.145 0.000 2.874 145 T HA 0.223 4.575 4.350 0.002 0.000 0.281 145 T C 1.116 175.808 174.700 -0.014 0.000 0.994 145 T CA 0.086 62.152 62.100 -0.056 0.000 1.015 145 T CB 1.716 70.552 68.868 -0.054 0.000 1.028 145 T HN 0.507 8.747 8.240 -0.000 0.000 0.523 146 K N 0.531 120.971 120.400 0.068 0.000 2.097 146 K HA -0.038 4.284 4.320 0.002 0.000 0.206 146 K C 2.616 179.245 176.600 0.048 0.000 1.049 146 K CA 1.452 57.847 56.287 0.180 0.000 0.933 146 K CB -1.375 31.244 32.500 0.197 0.000 0.717 146 K HN 0.792 9.042 8.250 -0.000 0.000 0.442 147 A N 0.682 123.498 122.820 -0.006 0.000 1.933 147 A HA -0.131 4.190 4.320 0.002 0.000 0.218 147 A C 2.128 179.652 177.584 -0.101 0.000 1.175 147 A CA 1.937 53.950 52.037 -0.041 0.000 0.628 147 A CB -0.503 18.483 19.000 -0.024 0.000 0.814 147 A HN 0.710 8.860 8.150 -0.000 0.000 0.444 148 E N -0.639 119.486 120.200 -0.125 0.000 2.106 148 E HA -0.086 4.266 4.350 0.002 0.000 0.192 148 E C 2.105 178.633 176.600 -0.121 0.000 0.984 148 E CA 0.685 57.009 56.400 -0.127 0.000 0.806 148 E CB -0.325 29.235 29.700 -0.234 0.000 0.750 148 E HN 0.616 8.976 8.360 -0.000 0.000 0.458 149 G N 0.814 109.414 108.800 -0.334 0.000 2.418 149 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 149 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 149 G C 1.727 175.976 174.900 -1.085 0.000 1.158 149 G CA 0.693 45.345 45.100 -0.747 0.000 0.771 149 G HN 0.124 8.414 8.290 -0.000 0.000 0.545 150 V N 1.527 120.962 119.914 -0.799 0.000 2.343 150 V HA -0.131 3.991 4.120 0.002 0.000 0.247 150 V C 3.314 179.306 176.094 -0.170 0.000 1.051 150 V CA 2.015 64.101 62.300 -0.357 0.000 1.036 150 V CB -0.826 30.934 31.823 -0.105 0.000 0.654 150 V HN 0.476 8.666 8.190 -0.000 0.000 0.451 151 A N -0.160 122.585 122.820 -0.124 0.000 1.902 151 A HA -0.181 4.141 4.320 0.002 0.000 0.217 151 A C 2.156 179.726 177.584 -0.023 0.000 1.181 151 A CA 2.017 54.023 52.037 -0.052 0.000 0.623 151 A CB -0.569 18.415 19.000 -0.027 0.000 0.818 151 A HN 0.442 8.592 8.150 -0.000 0.000 0.443 152 L N -0.047 121.176 121.223 0.000 0.000 2.017 152 L HA -0.072 4.270 4.340 0.002 0.000 0.208 152 L C 2.665 179.605 176.870 0.117 0.000 1.073 152 L CA 2.343 57.208 54.840 0.042 0.000 0.745 152 L CB -1.042 40.988 42.059 -0.049 0.000 0.894 152 L HN 0.343 8.573 8.230 -0.000 0.000 0.432 153 A N -0.432 122.416 122.820 0.046 0.000 1.908 153 A HA -0.129 4.192 4.320 0.002 0.000 0.218 153 A C 2.362 180.010 177.584 0.106 0.000 1.181 153 A CA 1.705 53.814 52.037 0.120 0.000 0.627 153 A CB -1.679 17.387 19.000 0.110 0.000 0.818 153 A HN 0.563 8.713 8.150 -0.000 0.000 0.445 154 G N -0.586 108.231 108.800 0.030 0.000 2.450 154 G HA2 -0.251 3.710 3.960 0.002 0.000 0.220 154 G HA3 -0.251 3.710 3.960 0.002 0.000 0.220 154 G C 1.707 176.574 174.900 -0.055 0.000 1.130 154 G CA 0.966 46.064 45.100 -0.004 0.000 0.760 154 G HN 0.607 8.897 8.290 -0.000 0.000 0.557 155 R N -1.013 119.424 120.500 -0.104 0.000 2.189 155 R HA 0.076 4.417 4.340 0.002 0.000 0.223 155 R C 1.363 177.284 176.300 -0.632 0.000 1.092 155 R CA 0.841 56.724 56.100 -0.361 0.000 0.989 155 R CB -0.170 29.849 30.300 -0.468 0.000 0.876 155 R HN 0.472 8.742 8.270 -0.000 0.000 0.457 156 F N -1.593 118.347 119.950 -0.017 0.000 2.706 156 F HA 0.332 4.861 4.527 0.002 0.000 0.313 156 F C 1.305 177.114 175.800 0.015 0.000 1.096 156 F CA 0.182 58.181 58.000 -0.003 0.000 1.219 156 F CB 1.137 40.135 39.000 -0.005 0.000 1.051 156 F HN 0.073 8.373 8.300 -0.000 0.000 0.568 157 G N 1.218 110.098 108.800 0.132 0.000 2.176 157 G HA2 -0.307 3.655 3.960 0.002 0.000 0.252 157 G HA3 -0.307 3.655 3.960 0.002 0.000 0.252 157 G C 0.265 175.239 174.900 0.122 0.000 1.024 157 G CA 0.086 45.244 45.100 0.098 0.000 0.755 157 G HN 0.539 8.829 8.290 -0.000 0.000 0.507 158 C N -0.954 118.438 119.300 0.153 0.000 2.345 158 C HA 0.893 5.354 4.460 0.002 0.000 0.370 158 C C 1.216 176.284 174.990 0.129 0.000 1.209 158 C CA -1.850 57.255 59.018 0.146 0.000 2.133 158 C CB 0.799 28.635 27.740 0.161 0.000 2.293 158 C HN 0.465 8.695 8.230 -0.000 0.000 0.544 159 L N 0.910 122.207 121.223 0.123 0.000 2.453 159 L HA 0.464 4.805 4.340 0.002 0.000 0.261 159 L C -0.226 176.702 176.870 0.098 0.000 1.179 159 L CA -0.006 54.872 54.840 0.063 0.000 0.813 159 L CB 0.365 42.481 42.059 0.097 0.000 1.110 159 L HN 0.740 8.970 8.230 -0.000 0.000 0.466 160 F N 1.634 121.402 119.950 -0.304 0.000 2.561 160 F HA 0.632 5.160 4.527 0.002 0.000 0.313 160 F C -1.348 174.100 175.800 -0.587 0.000 1.126 160 F CA -0.916 56.943 58.000 -0.235 0.000 0.918 160 F CB 1.299 40.259 39.000 -0.068 0.000 1.199 160 F HN 0.075 8.375 8.300 -0.000 0.000 0.444 161 F N 3.172 122.575 119.950 -0.911 0.000 2.578 161 F HA 0.463 4.991 4.527 0.002 0.000 0.311 161 F C -0.430 174.816 175.800 -0.923 0.000 1.094 161 F CA -0.835 56.710 58.000 -0.757 0.000 0.923 161 F CB 2.123 40.938 39.000 -0.308 0.000 1.230 161 F HN 0.355 8.655 8.300 -0.000 0.000 0.450 162 E N 1.990 121.939 120.200 -0.419 0.000 2.204 162 E HA 0.687 5.038 4.350 0.002 0.000 0.276 162 E C -1.027 175.548 176.600 -0.040 0.000 0.974 162 E CA -0.786 55.487 56.400 -0.213 0.000 0.815 162 E CB 2.491 32.123 29.700 -0.113 0.000 1.119 162 E HN 0.478 8.838 8.360 -0.000 0.000 0.393 163 V N -1.029 118.876 119.914 -0.015 0.000 3.202 163 V HA 0.822 4.943 4.120 0.002 0.000 0.306 163 V C -0.912 175.260 176.094 0.130 0.000 1.283 163 V CA -0.737 61.653 62.300 0.150 0.000 1.065 163 V CB 2.076 33.927 31.823 0.046 0.000 1.079 163 V HN 0.562 8.752 8.190 -0.000 0.000 0.448 164 S N -0.183 115.718 115.700 0.335 0.000 2.543 164 S HA 0.758 5.229 4.470 0.002 0.000 0.271 164 S C 0.512 175.153 174.600 0.068 0.000 1.148 164 S CA 0.146 58.407 58.200 0.102 0.000 0.914 164 S CB 1.757 64.959 63.200 0.004 0.000 1.096 164 S HN 2.122 10.432 8.310 -0.000 0.000 0.471 165 A N 1.999 124.794 122.820 -0.041 0.000 2.167 165 A HA 0.127 4.448 4.320 0.002 0.000 0.214 165 A C 1.512 178.999 177.584 -0.163 0.000 1.151 165 A CA 1.013 53.039 52.037 -0.018 0.000 0.735 165 A CB -0.994 18.089 19.000 0.138 0.000 0.802 165 A HN 1.534 9.684 8.150 -0.000 0.000 0.467 166 C N -2.025 117.028 119.300 -0.412 0.000 2.849 166 C HA 0.773 5.234 4.460 0.002 0.000 0.271 166 C C 0.658 175.523 174.990 -0.208 0.000 1.519 166 C CA -0.995 57.696 59.018 -0.545 0.000 1.783 166 C CB -1.911 25.077 27.740 -1.253 0.000 2.869 166 C HN 0.336 8.566 8.230 -0.000 0.000 0.527 167 L N 0.816 122.014 121.223 -0.041 0.000 2.808 167 L HA 0.512 4.853 4.340 0.002 0.000 0.222 167 L C 0.390 177.325 176.870 0.109 0.000 2.023 167 L CA -0.721 54.128 54.840 0.016 0.000 2.647 167 L CB -0.277 41.756 42.059 -0.043 0.000 2.689 167 L HN 0.278 8.508 8.230 -0.000 0.000 0.616 168 D N -0.194 120.296 120.400 0.150 0.000 2.382 168 D HA -0.064 4.578 4.640 0.002 0.000 0.240 168 D C 0.576 177.019 176.300 0.238 0.000 1.146 168 D CA -0.180 53.932 54.000 0.187 0.000 0.897 168 D CB 1.574 42.460 40.800 0.144 0.000 1.197 168 D HN 0.395 8.765 8.370 -0.000 0.000 0.432 169 F N 1.125 121.099 119.950 0.039 0.000 2.259 169 F HA -0.037 4.491 4.527 0.002 0.000 0.298 169 F C 1.935 177.710 175.800 -0.041 0.000 1.088 169 F CA 1.066 59.048 58.000 -0.030 0.000 1.358 169 F CB 0.036 39.002 39.000 -0.057 0.000 1.040 169 F HN 0.284 8.584 8.300 -0.000 0.000 0.505 170 E N -0.249 119.873 120.200 -0.130 0.000 2.106 170 E HA -0.229 4.123 4.350 0.002 0.000 0.192 170 E C 2.249 178.724 176.600 -0.208 0.000 0.984 170 E CA 1.538 57.802 56.400 -0.227 0.000 0.806 170 E CB -0.701 28.990 29.700 -0.015 0.000 0.750 170 E HN 0.664 9.024 8.360 -0.000 0.000 0.458 171 H N -0.228 118.742 119.070 -0.167 0.000 2.423 171 H HA 0.007 4.564 4.556 0.002 0.000 0.297 171 H C 1.851 177.094 175.328 -0.143 0.000 1.075 171 H CA 1.283 57.258 56.048 -0.122 0.000 1.342 171 H CB -0.506 29.203 29.762 -0.089 0.000 1.395 171 H HN 0.061 8.341 8.280 -0.000 0.000 0.530 172 V N 1.526 120.979 119.914 -0.769 0.000 2.323 172 V HA -0.225 3.897 4.120 0.002 0.000 0.244 172 V C 2.996 178.938 176.094 -0.254 0.000 1.041 172 V CA 1.885 63.872 62.300 -0.522 0.000 1.025 172 V CB -0.700 30.863 31.823 -0.433 0.000 0.656 172 V HN 0.397 8.587 8.190 -0.000 0.000 0.451 173 Q N -0.238 119.264 119.800 -0.497 0.000 2.112 173 Q HA -0.339 4.003 4.340 0.002 0.000 0.206 173 Q C 2.232 177.968 176.000 -0.440 0.000 0.987 173 Q CA 2.572 58.102 55.803 -0.455 0.000 0.858 173 Q CB -0.267 27.940 28.738 -0.885 0.000 0.905 173 Q HN 0.852 9.122 8.270 -0.000 0.000 0.420 174 H N -0.006 118.824 119.070 -0.400 0.000 2.319 174 H HA -0.138 4.420 4.556 0.002 0.000 0.299 174 H C 1.930 177.047 175.328 -0.351 0.000 1.092 174 H CA 2.483 58.353 56.048 -0.297 0.000 1.302 174 H CB -0.378 29.242 29.762 -0.236 0.000 1.373 174 H HN 0.233 8.513 8.280 -0.000 0.000 0.497 175 V N -1.785 117.738 119.914 -0.651 0.000 2.427 175 V HA -0.156 3.966 4.120 0.002 0.000 0.248 175 V C 2.187 177.881 176.094 -0.667 0.000 1.051 175 V CA 1.818 63.591 62.300 -0.878 0.000 1.048 175 V CB -1.235 30.112 31.823 -0.794 0.000 0.666 175 V HN 0.276 8.466 8.190 -0.000 0.000 0.456 176 F N 1.003 120.604 119.950 -0.582 0.000 2.113 176 F HA 0.007 4.535 4.527 0.002 0.000 0.297 176 F C 2.620 178.227 175.800 -0.322 0.000 1.103 176 F CA 2.339 59.971 58.000 -0.612 0.000 1.248 176 F CB -0.716 37.502 39.000 -1.302 0.000 0.999 176 F HN 0.202 8.502 8.300 -0.000 0.000 0.475 177 H N -1.332 117.641 119.070 -0.162 0.000 2.352 177 H HA -0.203 4.354 4.556 0.003 0.000 0.299 177 H C 2.016 177.216 175.328 -0.213 0.000 1.097 177 H CA 1.169 57.143 56.048 -0.124 0.000 1.311 177 H CB -0.039 29.687 29.762 -0.060 0.000 1.377 177 H HN 0.141 8.421 8.280 -0.000 0.000 0.504 178 E N 1.077 121.114 120.200 -0.272 0.000 2.153 178 E HA -0.107 4.245 4.350 0.002 0.000 0.194 178 E C 2.224 178.725 176.600 -0.165 0.000 0.988 178 E CA 0.947 57.182 56.400 -0.275 0.000 0.811 178 E CB -0.111 29.283 29.700 -0.511 0.000 0.746 178 E HN 0.438 8.798 8.360 -0.000 0.000 0.466 179 A N -0.129 122.562 122.820 -0.216 0.000 1.873 179 A HA -0.133 4.188 4.320 0.002 0.000 0.215 179 A C 2.452 179.977 177.584 -0.100 0.000 1.186 179 A CA 1.573 53.511 52.037 -0.164 0.000 0.616 179 A CB -0.791 18.052 19.000 -0.261 0.000 0.823 179 A HN 0.182 8.332 8.150 -0.000 0.000 0.442 180 V N 0.142 120.007 119.914 -0.083 0.000 2.332 180 V HA -0.317 3.804 4.120 0.002 0.000 0.248 180 V C 2.640 178.701 176.094 -0.054 0.000 1.055 180 V CA 2.363 64.631 62.300 -0.054 0.000 1.038 180 V CB -0.903 30.897 31.823 -0.038 0.000 0.651 180 V HN 0.522 8.712 8.190 -0.000 0.000 0.450 181 R N -0.367 120.102 120.500 -0.051 0.000 2.083 181 R HA -0.160 4.181 4.340 0.002 0.000 0.237 181 R C 2.439 178.727 176.300 -0.021 0.000 1.137 181 R CA 1.596 57.677 56.100 -0.032 0.000 0.951 181 R CB -0.373 29.918 30.300 -0.016 0.000 0.851 181 R HN 0.521 8.791 8.270 -0.000 0.000 0.434 182 E N 0.548 120.739 120.200 -0.016 0.000 2.058 182 E HA -0.205 4.146 4.350 0.002 0.000 0.194 182 E C 2.047 178.640 176.600 -0.011 0.000 0.997 182 E CA 1.487 57.888 56.400 0.001 0.000 0.801 182 E CB -0.306 29.403 29.700 0.015 0.000 0.746 182 E HN 0.355 8.715 8.360 -0.000 0.000 0.450 183 A N 1.284 124.087 122.820 -0.030 0.000 1.948 183 A HA -0.198 4.124 4.320 0.002 0.000 0.220 183 A C 2.124 179.666 177.584 -0.071 0.000 1.177 183 A CA 1.583 53.594 52.037 -0.043 0.000 0.636 183 A CB -0.435 18.539 19.000 -0.042 0.000 0.815 183 A HN 0.109 8.259 8.150 -0.000 0.000 0.449 184 R N -1.141 119.320 120.500 -0.064 0.000 2.297 184 R HA 0.103 4.444 4.340 0.002 0.000 0.197 184 R C 1.455 177.726 176.300 -0.049 0.000 0.943 184 R CA 0.471 56.528 56.100 -0.072 0.000 1.038 184 R CB -0.228 30.032 30.300 -0.067 0.000 0.957 184 R HN 0.559 8.829 8.270 -0.000 0.000 0.484 185 R N 0.000 120.482 120.500 -0.029 0.000 2.786 185 R HA 0.000 4.341 4.340 0.002 0.000 0.208 185 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 185 R CB 0.000 30.302 30.300 0.003 0.000 0.687 185 R HN 0.000 8.270 8.270 -0.000 0.000 0.535