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 3lb4_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDCVPLASDA NTLVQMKQHS SLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 175.028 174.900 0.213 0.000 0.946 1 G CA 0.000 45.190 45.100 0.150 0.000 0.502 2 F N 0.876 120.828 119.950 0.003 0.000 2.102 2 F HA 0.035 4.558 4.527 -0.006 0.000 0.298 2 F C 2.614 178.396 175.800 -0.031 0.000 1.105 2 F CA 2.488 60.428 58.000 -0.101 0.000 1.239 2 F CB 0.073 38.875 39.000 -0.330 0.000 0.991 2 F HN 0.401 8.701 8.300 -0.000 0.000 0.474 3 K N 0.367 120.775 120.400 0.013 0.000 2.057 3 K HA -0.245 4.072 4.320 -0.005 0.000 0.207 3 K C 2.164 178.741 176.600 -0.039 0.000 1.049 3 K CA 1.677 57.923 56.287 -0.068 0.000 0.931 3 K CB -0.588 31.917 32.500 0.009 0.000 0.714 3 K HN 0.296 8.546 8.250 -0.000 0.000 0.440 4 Q N 0.940 120.753 119.800 0.022 0.000 2.124 4 Q HA -0.148 4.189 4.340 -0.005 0.000 0.202 4 Q C 1.200 177.233 176.000 0.054 0.000 0.977 4 Q CA 2.088 57.910 55.803 0.031 0.000 0.850 4 Q CB -0.379 28.380 28.738 0.035 0.000 0.901 4 Q HN 0.349 8.619 8.270 -0.000 0.000 0.429 5 D N -0.226 120.256 120.400 0.136 0.000 2.144 5 D HA -0.138 4.498 4.640 -0.005 0.000 0.199 5 D C 1.846 178.258 176.300 0.185 0.000 0.984 5 D CA 1.226 55.393 54.000 0.278 0.000 0.834 5 D CB -0.191 41.022 40.800 0.689 0.000 0.955 5 D HN 0.385 8.755 8.370 -0.000 0.000 0.465 6 I N 1.068 121.686 120.570 0.080 0.000 2.208 6 I HA -0.275 3.891 4.170 -0.005 0.000 0.245 6 I C 2.434 178.563 176.117 0.020 0.000 1.097 6 I CA 1.135 62.447 61.300 0.020 0.000 1.363 6 I CB -0.215 37.705 38.000 -0.133 0.000 1.051 6 I HN -0.061 8.149 8.210 -0.000 0.000 0.413 7 A N 0.204 123.032 122.820 0.013 0.000 1.930 7 A HA -0.164 4.152 4.320 -0.005 0.000 0.217 7 A C 2.374 179.978 177.584 0.033 0.000 1.175 7 A CA 2.184 54.232 52.037 0.019 0.000 0.627 7 A CB -0.967 18.040 19.000 0.012 0.000 0.815 7 A HN 0.370 8.520 8.150 -0.000 0.000 0.443 8 T N 0.512 115.083 114.554 0.028 0.000 2.708 8 T HA -0.121 4.226 4.350 -0.005 0.000 0.266 8 T C 1.805 176.537 174.700 0.053 0.000 1.037 8 T CA 1.630 63.746 62.100 0.027 0.000 1.146 8 T CB -0.416 68.418 68.868 -0.057 0.000 0.865 8 T HN 0.430 8.670 8.240 -0.000 0.000 0.435 9 I N 0.598 121.150 120.570 -0.029 0.000 2.179 9 I HA -0.171 3.996 4.170 -0.005 0.000 0.242 9 I C 2.784 178.965 176.117 0.107 0.000 1.088 9 I CA 1.341 62.593 61.300 -0.080 0.000 1.357 9 I CB -0.349 37.553 38.000 -0.165 0.000 1.051 9 I HN 0.127 8.337 8.210 -0.000 0.000 0.409 10 R N 0.638 121.183 120.500 0.075 0.000 2.120 10 R HA -0.110 4.227 4.340 -0.005 0.000 0.234 10 R C 2.343 178.695 176.300 0.088 0.000 1.123 10 R CA 1.281 57.427 56.100 0.078 0.000 0.975 10 R CB -0.625 29.706 30.300 0.052 0.000 0.866 10 R HN 0.457 8.727 8.270 -0.000 0.000 0.446 11 G N 0.132 108.992 108.800 0.100 0.000 2.471 11 G HA2 -0.216 3.740 3.960 -0.005 0.000 0.219 11 G HA3 -0.216 3.740 3.960 -0.005 0.000 0.219 11 G C 0.264 175.229 174.900 0.108 0.000 1.125 11 G CA 0.739 45.895 45.100 0.094 0.000 0.775 11 G HN 0.230 8.520 8.290 -0.000 0.000 0.548 12 D N -1.398 119.107 120.400 0.175 0.000 3.060 12 D HA 0.167 4.803 4.640 -0.005 0.000 0.326 12 D C 1.346 177.729 176.300 0.137 0.000 1.253 12 D CA -0.485 53.581 54.000 0.111 0.000 0.737 12 D CB -0.113 40.706 40.800 0.032 0.000 1.260 12 D HN 0.020 8.390 8.370 -0.000 0.000 0.542 13 L N 0.597 121.887 121.223 0.110 0.000 1.994 13 L HA 0.010 4.347 4.340 -0.005 0.000 0.208 13 L C 2.367 179.234 176.870 -0.006 0.000 1.071 13 L CA 1.348 56.242 54.840 0.090 0.000 0.745 13 L CB -0.013 42.091 42.059 0.075 0.000 0.892 13 L HN 0.151 8.381 8.230 -0.000 0.000 0.431 14 R N -1.166 119.317 120.500 -0.029 0.000 2.096 14 R HA -0.166 4.171 4.340 -0.005 0.000 0.235 14 R C 2.025 178.255 176.300 -0.116 0.000 1.127 14 R CA 2.034 58.090 56.100 -0.073 0.000 0.968 14 R CB -0.329 29.945 30.300 -0.043 0.000 0.861 14 R HN 0.397 8.667 8.270 -0.000 0.000 0.440 15 T N -0.035 114.445 114.554 -0.122 0.000 2.708 15 T HA -0.152 4.194 4.350 -0.005 0.000 0.266 15 T C 1.398 175.949 174.700 -0.247 0.000 1.037 15 T CA 1.524 63.513 62.100 -0.185 0.000 1.146 15 T CB -0.431 68.296 68.868 -0.235 0.000 0.865 15 T HN 0.262 8.502 8.240 -0.000 0.000 0.435 16 Y N 1.562 121.752 120.300 -0.184 0.000 2.181 16 Y HA 0.034 4.581 4.550 -0.005 0.000 0.288 16 Y C 2.746 178.254 175.900 -0.653 0.000 1.146 16 Y CA 0.437 58.347 58.100 -0.316 0.000 1.164 16 Y CB -1.019 37.310 38.460 -0.219 0.000 0.982 16 Y HN 0.198 8.478 8.280 -0.000 0.000 0.515 17 A N -0.097 122.374 122.820 -0.582 0.000 1.883 17 A HA -0.270 4.046 4.320 -0.005 0.000 0.217 17 A C 2.140 179.279 177.584 -0.743 0.000 1.186 17 A CA 2.006 53.310 52.037 -1.223 0.000 0.624 17 A CB -0.769 17.815 19.000 -0.694 0.000 0.822 17 A HN 0.539 8.689 8.150 -0.000 0.000 0.444 18 Q N -0.691 118.895 119.800 -0.356 0.000 2.079 18 Q HA -0.175 4.161 4.340 -0.005 0.000 0.200 18 Q C 1.569 177.542 176.000 -0.045 0.000 0.974 18 Q CA 1.445 57.191 55.803 -0.095 0.000 0.840 18 Q CB -0.238 28.535 28.738 0.060 0.000 0.898 18 Q HN 0.599 8.869 8.270 -0.000 0.000 0.430 19 D N 0.617 120.917 120.400 -0.165 0.000 2.117 19 D HA -0.105 4.532 4.640 -0.005 0.000 0.198 19 D C 1.844 177.970 176.300 -0.291 0.000 0.982 19 D CA 0.956 54.867 54.000 -0.147 0.000 0.828 19 D CB -0.108 40.647 40.800 -0.076 0.000 0.967 19 D HN 0.234 8.604 8.370 -0.000 0.000 0.464 20 I N 0.005 120.244 120.570 -0.550 0.000 2.252 20 I HA -0.217 3.949 4.170 -0.005 0.000 0.245 20 I C 2.158 178.247 176.117 -0.046 0.000 1.102 20 I CA 0.552 61.559 61.300 -0.489 0.000 1.385 20 I CB -0.153 37.512 38.000 -0.558 0.000 1.064 20 I HN -0.105 8.105 8.210 -0.000 0.000 0.414 21 F N 1.562 121.434 119.950 -0.129 0.000 2.186 21 F HA -0.140 4.384 4.527 -0.005 0.000 0.299 21 F C 2.120 178.004 175.800 0.140 0.000 1.090 21 F CA 1.490 59.545 58.000 0.092 0.000 1.307 21 F CB -0.265 38.744 39.000 0.015 0.000 1.019 21 F HN -0.113 8.187 8.300 -0.000 0.000 0.489 22 L N -0.187 121.046 121.223 0.016 0.000 2.046 22 L HA -0.182 4.154 4.340 -0.005 0.000 0.208 22 L C 2.802 179.609 176.870 -0.104 0.000 1.077 22 L CA 1.137 55.919 54.840 -0.096 0.000 0.747 22 L CB -1.184 40.865 42.059 -0.016 0.000 0.896 22 L HN 0.212 8.442 8.230 -0.000 0.000 0.432 23 A N -0.014 122.795 122.820 -0.019 0.000 1.908 23 A HA -0.290 4.026 4.320 -0.005 0.000 0.218 23 A C 2.174 179.789 177.584 0.052 0.000 1.181 23 A CA 1.819 53.878 52.037 0.037 0.000 0.627 23 A CB -0.855 18.221 19.000 0.127 0.000 0.818 23 A HN 0.429 8.579 8.150 -0.000 0.000 0.445 24 F N 0.302 120.203 119.950 -0.081 0.000 2.075 24 F HA -0.132 4.393 4.527 -0.004 0.000 0.297 24 F C 1.745 177.511 175.800 -0.056 0.000 1.113 24 F CA 1.570 59.560 58.000 -0.017 0.000 1.218 24 F CB -0.476 38.512 39.000 -0.020 0.000 0.984 24 F HN 0.129 8.429 8.300 -0.000 0.000 0.472 25 L N 0.989 121.883 121.223 -0.548 0.000 2.083 25 L HA -0.204 4.133 4.340 -0.005 0.000 0.209 25 L C 2.189 178.867 176.870 -0.320 0.000 1.083 25 L CA 1.493 55.993 54.840 -0.566 0.000 0.752 25 L CB -1.501 40.232 42.059 -0.544 0.000 0.899 25 L HN 0.205 8.435 8.230 -0.000 0.000 0.433 26 N N -0.562 117.997 118.700 -0.235 0.000 2.270 26 N HA -0.170 4.567 4.740 -0.005 0.000 0.181 26 N C 1.834 177.231 175.510 -0.188 0.000 1.016 26 N CA 0.773 53.721 53.050 -0.170 0.000 0.870 26 N CB -0.026 38.387 38.487 -0.122 0.000 0.979 26 N HN 0.388 8.768 8.380 -0.000 0.000 0.431 27 K N -0.222 120.038 120.400 -0.233 0.000 2.155 27 K HA -0.054 4.262 4.320 -0.005 0.000 0.203 27 K C -0.255 175.959 176.600 -0.643 0.000 1.052 27 K CA 0.887 56.931 56.287 -0.404 0.000 0.948 27 K CB 0.155 32.394 32.500 -0.434 0.000 0.728 27 K HN 0.069 8.319 8.250 -0.000 0.000 0.448 28 Y N 0.256 120.448 120.300 -0.181 0.000 2.837 28 Y HA 0.281 4.828 4.550 -0.005 0.000 0.356 28 Y C -2.144 173.635 175.900 -0.202 0.000 1.035 28 Y CA -2.683 55.315 58.100 -0.171 0.000 1.165 28 Y CB 1.444 39.778 38.460 -0.210 0.000 1.147 28 Y HN 0.119 8.399 8.280 -0.000 0.000 0.628 29 P HA -0.176 4.244 4.420 -0.000 0.000 0.219 29 P C 1.273 178.573 177.300 0.001 0.000 1.146 29 P CA 1.675 64.745 63.100 -0.049 0.000 0.808 29 P CB 0.342 32.015 31.700 -0.046 0.000 0.779 30 D N 0.117 120.545 120.400 0.046 0.000 2.221 30 D HA -0.213 4.424 4.640 -0.005 0.000 0.204 30 D C 1.388 177.747 176.300 0.098 0.000 0.982 30 D CA 1.207 55.244 54.000 0.061 0.000 0.857 30 D CB -0.824 40.028 40.800 0.087 0.000 0.934 30 D HN 0.135 8.505 8.370 -0.000 0.000 0.475 31 E N 0.462 120.739 120.200 0.129 0.000 2.268 31 E HA -0.107 4.240 4.350 -0.005 0.000 0.195 31 E C 2.127 178.942 176.600 0.359 0.000 0.995 31 E CA 0.184 56.746 56.400 0.271 0.000 0.836 31 E CB -0.268 29.394 29.700 -0.064 0.000 0.763 31 E HN 0.426 8.786 8.360 -0.000 0.000 0.491 32 R N 1.196 121.805 120.500 0.181 0.000 2.193 32 R HA -0.130 4.207 4.340 -0.005 0.000 0.229 32 R C 2.404 178.849 176.300 0.242 0.000 1.110 32 R CA 1.176 57.438 56.100 0.271 0.000 0.988 32 R CB -0.089 30.292 30.300 0.136 0.000 0.871 32 R HN 0.118 8.388 8.270 -0.000 0.000 0.458 33 R N -0.795 119.744 120.500 0.065 0.000 2.133 33 R HA -0.229 4.107 4.340 -0.005 0.000 0.247 33 R C 1.098 177.292 176.300 -0.176 0.000 1.151 33 R CA 2.114 58.140 56.100 -0.124 0.000 0.971 33 R CB -0.875 29.237 30.300 -0.313 0.000 0.866 33 R HN 0.309 8.579 8.270 -0.000 0.000 0.447 34 Y N -0.482 119.814 120.300 -0.006 0.000 2.571 34 Y HA 0.118 4.665 4.550 -0.005 0.000 0.294 34 Y C 0.094 175.689 175.900 -0.507 0.000 1.141 34 Y CA 0.153 58.107 58.100 -0.243 0.000 1.308 34 Y CB 0.215 38.486 38.460 -0.314 0.000 1.002 34 Y HN -0.046 8.234 8.280 -0.000 0.000 0.551 35 F N 1.653 121.670 119.950 0.111 0.000 2.443 35 F HA 0.271 4.794 4.527 -0.006 0.000 0.369 35 F C 1.191 176.895 175.800 -0.161 0.000 1.090 35 F CA -1.775 56.159 58.000 -0.110 0.000 1.129 35 F CB 0.720 39.678 39.000 -0.070 0.000 1.367 35 F HN -0.204 8.096 8.300 -0.000 0.000 0.465 36 K N 1.431 121.798 120.400 -0.055 0.000 1.981 36 K HA -0.277 4.040 4.320 -0.005 0.000 0.228 36 K C 0.885 177.505 176.600 0.033 0.000 1.050 36 K CA 2.104 58.378 56.287 -0.021 0.000 1.001 36 K CB -0.724 31.753 32.500 -0.040 0.000 0.738 36 K HN 0.441 8.691 8.250 -0.000 0.000 0.447 37 N N 0.012 118.729 118.700 0.028 0.000 2.416 37 N HA 0.011 4.747 4.740 -0.005 0.000 0.215 37 N C 0.213 175.912 175.510 0.316 0.000 1.208 37 N CA -0.039 53.087 53.050 0.125 0.000 0.834 37 N CB -0.013 38.536 38.487 0.103 0.000 1.072 37 N HN 0.265 8.645 8.380 -0.000 0.000 0.472 38 Y N -1.152 119.233 120.300 0.141 0.000 2.509 38 Y HA 0.270 4.816 4.550 -0.006 0.000 0.270 38 Y C 0.831 176.762 175.900 0.052 0.000 1.103 38 Y CA -0.509 57.661 58.100 0.116 0.000 1.278 38 Y CB -0.435 38.159 38.460 0.223 0.000 1.087 38 Y HN -0.163 8.117 8.280 -0.000 0.000 0.542 39 V N 0.642 120.685 119.914 0.214 0.000 2.763 39 V HA 0.272 4.389 4.120 -0.005 0.000 0.306 39 V C 1.280 177.410 176.094 0.061 0.000 1.059 39 V CA 1.144 63.511 62.300 0.111 0.000 1.138 39 V CB 0.352 32.222 31.823 0.078 0.000 0.940 39 V HN 0.675 8.865 8.190 -0.000 0.000 0.489 40 G N 3.720 112.535 108.800 0.026 0.000 2.160 40 G HA2 -0.235 3.721 3.960 -0.005 0.000 0.251 40 G HA3 -0.235 3.721 3.960 -0.005 0.000 0.251 40 G C -0.019 174.873 174.900 -0.013 0.000 1.008 40 G CA 0.372 45.474 45.100 0.003 0.000 0.724 40 G HN 0.649 8.939 8.290 -0.000 0.000 0.514 41 K N 0.416 120.799 120.400 -0.028 0.000 2.371 41 K HA 0.594 4.911 4.320 -0.005 0.000 0.251 41 K C 0.599 177.135 176.600 -0.106 0.000 0.934 41 K CA -0.125 56.122 56.287 -0.067 0.000 0.798 41 K CB 1.845 34.297 32.500 -0.081 0.000 1.204 41 K HN 0.360 8.610 8.250 -0.000 0.000 0.427 42 S N 0.754 116.389 115.700 -0.108 0.000 2.624 42 S HA 0.066 4.533 4.470 -0.005 0.000 0.263 42 S C 0.549 175.042 174.600 -0.179 0.000 1.287 42 S CA -0.339 57.789 58.200 -0.120 0.000 0.990 42 S CB 0.708 63.853 63.200 -0.091 0.000 0.950 42 S HN 0.515 8.825 8.310 -0.000 0.000 0.561 43 D N 0.691 120.990 120.400 -0.169 0.000 2.116 43 D HA -0.123 4.514 4.640 -0.005 0.000 0.193 43 D C 2.064 178.237 176.300 -0.211 0.000 0.998 43 D CA 1.507 55.384 54.000 -0.205 0.000 0.836 43 D CB -0.263 40.459 40.800 -0.131 0.000 0.951 43 D HN 0.509 8.879 8.370 -0.000 0.000 0.449 44 Q N 0.355 120.069 119.800 -0.143 0.000 2.167 44 Q HA -0.098 4.239 4.340 -0.005 0.000 0.202 44 Q C 2.095 178.014 176.000 -0.135 0.000 0.970 44 Q CA 0.885 56.617 55.803 -0.118 0.000 0.855 44 Q CB -0.197 28.494 28.738 -0.078 0.000 0.911 44 Q HN 0.515 8.785 8.270 -0.000 0.000 0.438 45 E N 0.335 120.448 120.200 -0.145 0.000 2.077 45 E HA -0.123 4.223 4.350 -0.005 0.000 0.193 45 E C 2.143 178.614 176.600 -0.213 0.000 0.989 45 E CA 0.730 57.046 56.400 -0.139 0.000 0.800 45 E CB -0.108 29.525 29.700 -0.112 0.000 0.746 45 E HN 0.223 8.583 8.360 -0.000 0.000 0.452 46 L N 0.890 121.888 121.223 -0.375 0.000 2.083 46 L HA -0.195 4.142 4.340 -0.005 0.000 0.209 46 L C 2.150 178.681 176.870 -0.565 0.000 1.083 46 L CA 1.214 55.631 54.840 -0.705 0.000 0.752 46 L CB -0.243 41.007 42.059 -1.349 0.000 0.899 46 L HN 0.034 8.264 8.230 -0.000 0.000 0.433 47 K N -1.180 119.018 120.400 -0.336 0.000 2.504 47 K HA -0.039 4.278 4.320 -0.005 0.000 0.195 47 K C 1.869 178.459 176.600 -0.016 0.000 1.036 47 K CA 0.534 56.774 56.287 -0.078 0.000 0.984 47 K CB 0.116 32.586 32.500 -0.050 0.000 0.788 47 K HN 0.056 8.306 8.250 -0.000 0.000 0.488 48 S N 0.286 115.953 115.700 -0.054 0.000 2.539 48 S HA 0.197 4.663 4.470 -0.005 0.000 0.221 48 S C 0.314 174.917 174.600 0.004 0.000 0.987 48 S CA -0.410 57.779 58.200 -0.017 0.000 0.929 48 S CB 0.250 63.432 63.200 -0.029 0.000 0.832 48 S HN 0.224 8.534 8.310 -0.000 0.000 0.492 49 M N 1.926 121.529 119.600 0.004 0.000 2.156 49 M HA 0.322 4.799 4.480 -0.005 0.000 0.345 49 M C 1.114 177.480 176.300 0.110 0.000 1.398 49 M CA -0.292 55.039 55.300 0.052 0.000 1.148 49 M CB 0.842 33.472 32.600 0.050 0.000 1.663 49 M HN 0.244 8.534 8.290 -0.000 0.000 0.464 50 A N 5.535 128.408 122.820 0.088 0.000 1.948 50 A HA -0.184 4.132 4.320 -0.005 0.000 0.220 50 A C 2.049 179.709 177.584 0.126 0.000 1.177 50 A CA 1.897 53.990 52.037 0.094 0.000 0.636 50 A CB -0.407 18.635 19.000 0.071 0.000 0.815 50 A HN 0.959 9.109 8.150 -0.000 0.000 0.449 51 K N -1.677 118.801 120.400 0.130 0.000 2.057 51 K HA -0.128 4.189 4.320 -0.005 0.000 0.206 51 K C 1.783 178.468 176.600 0.142 0.000 1.050 51 K CA 1.456 57.812 56.287 0.114 0.000 0.935 51 K CB -0.301 32.216 32.500 0.027 0.000 0.715 51 K HN 0.455 8.705 8.250 -0.000 0.000 0.439 52 F N 0.879 120.849 119.950 0.033 0.000 2.095 52 F HA -0.140 4.385 4.527 -0.005 0.000 0.298 52 F C 1.922 177.714 175.800 -0.012 0.000 1.104 52 F CA 2.064 60.047 58.000 -0.029 0.000 1.232 52 F CB -0.724 38.159 39.000 -0.195 0.000 0.987 52 F HN 0.069 8.369 8.300 -0.000 0.000 0.475 53 G N -0.299 108.571 108.800 0.117 0.000 2.421 53 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.216 53 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.216 53 G C 1.321 176.204 174.900 -0.028 0.000 1.171 53 G CA 1.065 46.170 45.100 0.008 0.000 0.775 53 G HN 0.342 8.632 8.290 -0.000 0.000 0.543 54 D N -0.115 120.325 120.400 0.067 0.000 2.097 54 D HA -0.051 4.586 4.640 -0.005 0.000 0.195 54 D C 2.166 178.510 176.300 0.073 0.000 0.989 54 D CA 0.838 54.891 54.000 0.089 0.000 0.827 54 D CB -0.422 40.474 40.800 0.159 0.000 0.966 54 D HN 0.473 8.843 8.370 -0.000 0.000 0.456 55 H N -0.126 118.900 119.070 -0.074 0.000 2.363 55 H HA -0.010 4.543 4.556 -0.005 0.000 0.301 55 H C 1.933 177.147 175.328 -0.189 0.000 1.074 55 H CA 1.419 57.414 56.048 -0.087 0.000 1.354 55 H CB 0.150 29.903 29.762 -0.015 0.000 1.397 55 H HN 0.104 8.384 8.280 -0.000 0.000 0.516 56 T N 0.639 115.040 114.554 -0.254 0.000 2.788 56 T HA -0.164 4.182 4.350 -0.005 0.000 0.268 56 T C 1.821 176.466 174.700 -0.092 0.000 1.044 56 T CA 1.278 63.159 62.100 -0.366 0.000 1.139 56 T CB -0.091 68.329 68.868 -0.748 0.000 0.867 56 T HN 0.452 8.692 8.240 -0.000 0.000 0.454 57 E N 1.145 121.291 120.200 -0.091 0.000 2.077 57 E HA -0.156 4.191 4.350 -0.005 0.000 0.193 57 E C 2.151 178.769 176.600 0.030 0.000 0.989 57 E CA 0.975 57.367 56.400 -0.014 0.000 0.800 57 E CB 0.023 29.709 29.700 -0.024 0.000 0.746 57 E HN 0.434 8.794 8.360 -0.000 0.000 0.452 58 K N 0.093 120.483 120.400 -0.017 0.000 2.057 58 K HA -0.128 4.189 4.320 -0.005 0.000 0.207 58 K C 2.191 178.788 176.600 -0.005 0.000 1.049 58 K CA 1.300 57.570 56.287 -0.029 0.000 0.931 58 K CB -0.090 32.351 32.500 -0.098 0.000 0.714 58 K HN 0.041 8.291 8.250 -0.000 0.000 0.440 59 V N 0.943 120.854 119.914 -0.005 0.000 2.252 59 V HA -0.263 3.854 4.120 -0.005 0.000 0.249 59 V C 2.016 178.066 176.094 -0.074 0.000 1.056 59 V CA 1.913 64.190 62.300 -0.038 0.000 1.022 59 V CB -0.519 31.254 31.823 -0.084 0.000 0.641 59 V HN 0.195 8.385 8.190 -0.000 0.000 0.445 60 F N 0.233 120.144 119.950 -0.064 0.000 2.259 60 F HA -0.067 4.458 4.527 -0.004 0.000 0.298 60 F C 2.345 178.147 175.800 0.002 0.000 1.088 60 F CA 1.105 59.085 58.000 -0.034 0.000 1.358 60 F CB -0.477 38.481 39.000 -0.070 0.000 1.040 60 F HN 0.176 8.476 8.300 -0.000 0.000 0.505 61 N N 0.552 119.332 118.700 0.134 0.000 2.036 61 N HA -0.206 4.531 4.740 -0.005 0.000 0.195 61 N C 1.868 177.416 175.510 0.062 0.000 1.037 61 N CA 1.275 54.372 53.050 0.080 0.000 0.855 61 N CB -0.860 37.654 38.487 0.046 0.000 1.033 61 N HN 0.189 8.569 8.380 -0.000 0.000 0.423 62 L N 0.823 122.073 121.223 0.045 0.000 2.056 62 L HA 0.041 4.378 4.340 -0.005 0.000 0.207 62 L C 2.235 179.155 176.870 0.084 0.000 1.078 62 L CA 1.385 56.257 54.840 0.054 0.000 0.749 62 L CB -0.626 41.461 42.059 0.046 0.000 0.901 62 L HN 0.210 8.440 8.230 -0.000 0.000 0.433 63 M N -1.752 117.880 119.600 0.054 0.000 2.117 63 M HA -0.245 4.232 4.480 -0.005 0.000 0.262 63 M C 1.990 178.402 176.300 0.187 0.000 1.065 63 M CA 1.701 57.080 55.300 0.131 0.000 1.114 63 M CB -0.012 32.551 32.600 -0.062 0.000 1.361 63 M HN 0.283 8.573 8.290 -0.000 0.000 0.408 64 M N 0.044 119.719 119.600 0.124 0.000 2.175 64 M HA -0.152 4.325 4.480 -0.005 0.000 0.264 64 M C 1.756 178.090 176.300 0.057 0.000 1.063 64 M CA 1.641 57.001 55.300 0.099 0.000 1.119 64 M CB -1.382 31.272 32.600 0.090 0.000 1.377 64 M HN 0.345 8.635 8.290 -0.000 0.000 0.415 65 E N -0.164 120.077 120.200 0.069 0.000 2.051 65 E HA -0.140 4.207 4.350 -0.005 0.000 0.192 65 E C 2.136 178.782 176.600 0.076 0.000 0.991 65 E CA 1.252 57.686 56.400 0.056 0.000 0.799 65 E CB -0.084 29.648 29.700 0.054 0.000 0.748 65 E HN 0.247 8.607 8.360 -0.000 0.000 0.449 66 V N 1.478 121.472 119.914 0.134 0.000 2.332 66 V HA -0.298 3.819 4.120 -0.005 0.000 0.248 66 V C 2.349 178.568 176.094 0.208 0.000 1.055 66 V CA 1.899 64.323 62.300 0.207 0.000 1.038 66 V CB -0.778 31.233 31.823 0.313 0.000 0.651 66 V HN 0.321 8.511 8.190 -0.000 0.000 0.450 67 A N -0.161 122.703 122.820 0.074 0.000 1.902 67 A HA -0.290 4.027 4.320 -0.005 0.000 0.217 67 A C 2.095 179.604 177.584 -0.124 0.000 1.181 67 A CA 2.128 53.979 52.037 -0.310 0.000 0.623 67 A CB -0.692 17.953 19.000 -0.592 0.000 0.818 67 A HN 0.536 8.686 8.150 -0.000 0.000 0.443 68 D N -0.718 119.633 120.400 -0.080 0.000 2.178 68 D HA -0.076 4.561 4.640 -0.005 0.000 0.202 68 D C 2.050 178.356 176.300 0.010 0.000 0.974 68 D CA 0.890 54.862 54.000 -0.046 0.000 0.841 68 D CB -0.138 40.645 40.800 -0.029 0.000 0.953 68 D HN 0.424 8.794 8.370 -0.000 0.000 0.478 69 R N -0.150 120.372 120.500 0.036 0.000 2.297 69 R HA 0.304 4.641 4.340 -0.005 0.000 0.197 69 R C 0.760 177.093 176.300 0.055 0.000 0.943 69 R CA 0.022 56.148 56.100 0.043 0.000 1.038 69 R CB 0.299 30.627 30.300 0.047 0.000 0.957 69 R HN 0.025 8.295 8.270 -0.000 0.000 0.484 70 A N 0.951 123.820 122.820 0.082 0.000 2.406 70 A HA 0.204 4.521 4.320 -0.005 0.000 0.243 70 A C -0.034 177.572 177.584 0.036 0.000 1.082 70 A CA 0.351 52.438 52.037 0.084 0.000 0.786 70 A CB 0.502 19.586 19.000 0.140 0.000 1.029 70 A HN 0.048 8.198 8.150 -0.000 0.000 0.495 71 T N 1.454 116.010 114.554 0.002 0.000 2.786 71 T HA 0.465 4.812 4.350 -0.005 0.000 0.283 71 T C -0.831 173.829 174.700 -0.067 0.000 0.992 71 T CA 0.120 62.207 62.100 -0.023 0.000 0.954 71 T CB 0.709 69.565 68.868 -0.020 0.000 0.934 71 T HN 0.701 8.941 8.240 -0.000 0.000 0.440 72 D N 1.465 121.809 120.400 -0.094 0.000 2.701 72 D HA -0.177 4.459 4.640 -0.005 0.000 0.235 72 D C 0.745 176.894 176.300 -0.252 0.000 1.155 72 D CA 0.682 54.589 54.000 -0.155 0.000 0.649 72 D CB -1.617 39.119 40.800 -0.107 0.000 1.050 72 D HN 0.929 9.299 8.370 -0.000 0.000 0.425 73 C N -2.759 116.314 119.300 -0.378 0.000 4.392 73 C HA -0.209 4.248 4.460 -0.005 0.000 0.280 73 C C 0.820 175.743 174.990 -0.111 0.000 1.381 73 C CA 0.296 59.023 59.018 -0.485 0.000 1.871 73 C CB -2.309 25.007 27.740 -0.707 0.000 1.323 73 C HN 0.440 8.670 8.230 -0.000 0.000 0.772 74 V N 2.894 122.766 119.914 -0.071 0.000 2.347 74 V HA 0.443 4.560 4.120 -0.005 0.000 0.280 74 V C -1.264 174.841 176.094 0.018 0.000 1.021 74 V CA -0.999 61.272 62.300 -0.048 0.000 0.847 74 V CB 1.593 33.374 31.823 -0.070 0.000 0.990 74 V HN 0.179 8.369 8.190 -0.000 0.000 0.444 75 P HA 0.227 4.647 4.420 -0.000 0.000 0.274 75 P C -0.196 177.116 177.300 0.020 0.000 1.237 75 P CA -0.408 62.744 63.100 0.087 0.000 0.793 75 P CB 1.096 32.823 31.700 0.045 0.000 0.977 76 L N 1.204 122.447 121.223 0.034 0.000 2.506 76 L HA -0.019 4.318 4.340 -0.005 0.000 0.281 76 L C 2.073 178.935 176.870 -0.013 0.000 1.228 76 L CA -0.144 54.701 54.840 0.008 0.000 0.850 76 L CB -0.053 42.017 42.059 0.018 0.000 1.110 76 L HN 0.469 8.699 8.230 -0.000 0.000 0.496 77 A N 1.894 124.700 122.820 -0.023 0.000 1.933 77 A HA -0.175 4.142 4.320 -0.005 0.000 0.218 77 A C 2.320 179.887 177.584 -0.028 0.000 1.175 77 A CA 1.810 53.825 52.037 -0.036 0.000 0.628 77 A CB -0.595 18.384 19.000 -0.034 0.000 0.814 77 A HN 0.914 9.064 8.150 -0.000 0.000 0.444 78 S N 0.162 115.853 115.700 -0.014 0.000 2.382 78 S HA -0.192 4.275 4.470 -0.005 0.000 0.228 78 S C 1.465 176.063 174.600 -0.002 0.000 1.027 78 S CA 1.374 59.569 58.200 -0.008 0.000 0.991 78 S CB -0.499 62.700 63.200 -0.001 0.000 0.823 78 S HN 0.529 8.839 8.310 -0.000 0.000 0.469 79 D N 2.366 122.769 120.400 0.006 0.000 2.117 79 D HA 0.041 4.678 4.640 -0.005 0.000 0.197 79 D C 2.324 178.623 176.300 -0.003 0.000 0.987 79 D CA 1.432 55.444 54.000 0.019 0.000 0.829 79 D CB -0.627 40.202 40.800 0.049 0.000 0.961 79 D HN 0.539 8.909 8.370 -0.000 0.000 0.460 80 A N 1.117 123.913 122.820 -0.040 0.000 1.902 80 A HA -0.234 4.083 4.320 -0.005 0.000 0.217 80 A C 1.983 179.525 177.584 -0.069 0.000 1.181 80 A CA 1.753 53.736 52.037 -0.090 0.000 0.623 80 A CB -0.957 17.969 19.000 -0.122 0.000 0.818 80 A HN 0.284 8.434 8.150 -0.000 0.000 0.443 81 N N -0.773 117.901 118.700 -0.044 0.000 2.061 81 N HA -0.151 4.586 4.740 -0.005 0.000 0.193 81 N C 1.714 177.218 175.510 -0.009 0.000 1.030 81 N CA 1.895 54.927 53.050 -0.029 0.000 0.856 81 N CB -0.348 38.127 38.487 -0.021 0.000 1.023 81 N HN 0.469 8.849 8.380 -0.000 0.000 0.424 82 T N 1.416 115.972 114.554 0.003 0.000 2.684 82 T HA -0.090 4.257 4.350 -0.005 0.000 0.267 82 T C 1.957 176.689 174.700 0.053 0.000 1.036 82 T CA 0.887 62.999 62.100 0.021 0.000 1.148 82 T CB -0.305 68.578 68.868 0.024 0.000 0.863 82 T HN 0.155 8.395 8.240 -0.000 0.000 0.436 83 L N 0.671 121.936 121.223 0.070 0.000 2.131 83 L HA -0.058 4.279 4.340 -0.005 0.000 0.210 83 L C 2.569 179.556 176.870 0.195 0.000 1.092 83 L CA 0.711 55.663 54.840 0.186 0.000 0.759 83 L CB -0.553 41.559 42.059 0.088 0.000 0.903 83 L HN 0.157 8.387 8.230 -0.000 0.000 0.435 84 V N -1.108 118.828 119.914 0.036 0.000 2.453 84 V HA -0.177 3.939 4.120 -0.005 0.000 0.247 84 V C 2.340 178.471 176.094 0.062 0.000 1.048 84 V CA 1.255 63.567 62.300 0.020 0.000 1.049 84 V CB -0.356 31.441 31.823 -0.044 0.000 0.672 84 V HN 0.437 8.627 8.190 -0.000 0.000 0.457 85 Q N -0.713 119.114 119.800 0.045 0.000 2.331 85 Q HA 0.190 4.526 4.340 -0.005 0.000 0.203 85 Q C 0.971 176.987 176.000 0.027 0.000 0.944 85 Q CA 0.216 56.036 55.803 0.029 0.000 0.892 85 Q CB -0.115 28.629 28.738 0.011 0.000 0.983 85 Q HN 0.556 8.826 8.270 -0.000 0.000 0.482 86 M N 1.835 121.451 119.600 0.026 0.000 2.261 86 M HA -0.088 4.389 4.480 -0.005 0.000 0.350 86 M C 1.399 177.683 176.300 -0.026 0.000 1.343 86 M CA 0.414 55.689 55.300 -0.041 0.000 1.003 86 M CB 0.318 32.810 32.600 -0.179 0.000 1.848 86 M HN 0.015 8.305 8.290 -0.000 0.000 0.456 87 K N 2.130 122.510 120.400 -0.033 0.000 2.103 87 K HA -0.221 4.096 4.320 -0.005 0.000 0.207 87 K C 1.268 177.862 176.600 -0.010 0.000 1.048 87 K CA 1.578 57.858 56.287 -0.011 0.000 0.930 87 K CB -0.265 32.228 32.500 -0.012 0.000 0.716 87 K HN 0.670 8.920 8.250 -0.000 0.000 0.444 88 Q N 0.325 120.084 119.800 -0.068 0.000 2.291 88 Q HA -0.090 4.246 4.340 -0.005 0.000 0.205 88 Q C 0.927 176.950 176.000 0.038 0.000 0.970 88 Q CA 1.190 56.954 55.803 -0.065 0.000 0.876 88 Q CB -0.060 28.595 28.738 -0.139 0.000 0.935 88 Q HN 0.650 8.920 8.270 -0.000 0.000 0.455 89 H N -1.133 117.959 119.070 0.036 0.000 2.520 89 H HA 0.102 4.654 4.556 -0.006 0.000 0.284 89 H C 1.944 177.302 175.328 0.050 0.000 1.037 89 H CA 0.123 56.205 56.048 0.057 0.000 1.168 89 H CB 0.592 30.427 29.762 0.120 0.000 1.497 89 H HN 0.220 8.500 8.280 -0.000 0.000 0.547 90 S N -0.052 115.731 115.700 0.138 0.000 2.419 90 S HA -0.151 4.316 4.470 -0.005 0.000 0.235 90 S C 1.794 176.446 174.600 0.087 0.000 1.019 90 S CA 1.485 59.739 58.200 0.090 0.000 0.982 90 S CB -0.088 63.146 63.200 0.057 0.000 0.789 90 S HN 0.184 8.494 8.310 -0.000 0.000 0.490 91 S N 1.192 116.952 115.700 0.100 0.000 2.575 91 S HA 0.416 4.882 4.470 -0.005 0.000 0.215 91 S C 0.447 175.121 174.600 0.124 0.000 0.966 91 S CA -0.323 57.948 58.200 0.119 0.000 0.911 91 S CB -0.239 63.052 63.200 0.151 0.000 0.780 91 S HN 0.446 8.756 8.310 -0.000 0.000 0.514 92 L N 2.133 123.400 121.223 0.074 0.000 2.399 92 L HA 0.497 4.834 4.340 -0.005 0.000 0.266 92 L C 0.754 177.661 176.870 0.062 0.000 1.114 92 L CA -0.505 54.344 54.840 0.015 0.000 0.804 92 L CB 0.870 42.926 42.059 -0.004 0.000 1.146 92 L HN 0.113 8.343 8.230 -0.000 0.000 0.451 93 T N -4.096 110.492 114.554 0.057 0.000 2.888 93 T HA 0.234 4.581 4.350 -0.005 0.000 0.288 93 T C 0.941 175.705 174.700 0.107 0.000 1.063 93 T CA -0.013 62.124 62.100 0.062 0.000 1.010 93 T CB 1.584 70.482 68.868 0.051 0.000 1.214 93 T HN 0.731 8.971 8.240 -0.000 0.000 0.533 94 T N -2.042 112.543 114.554 0.052 0.000 2.929 94 T HA 0.061 4.408 4.350 -0.005 0.000 0.271 94 T C 2.250 177.013 174.700 0.106 0.000 1.085 94 T CA 1.351 63.484 62.100 0.056 0.000 1.125 94 T CB -1.199 67.645 68.868 -0.039 0.000 0.874 94 T HN 0.902 9.142 8.240 -0.000 0.000 0.494 95 G N 1.771 110.610 108.800 0.065 0.000 2.442 95 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.219 95 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.219 95 G C 1.506 176.417 174.900 0.018 0.000 1.141 95 G CA 0.913 46.037 45.100 0.040 0.000 0.763 95 G HN 0.657 8.947 8.290 -0.000 0.000 0.554 96 N N -0.077 118.628 118.700 0.008 0.000 2.120 96 N HA -0.053 4.683 4.740 -0.005 0.000 0.188 96 N C 1.853 177.238 175.510 -0.208 0.000 1.024 96 N CA 1.143 54.122 53.050 -0.117 0.000 0.852 96 N CB -0.280 38.027 38.487 -0.300 0.000 1.003 96 N HN 0.382 8.762 8.380 -0.000 0.000 0.424 97 F N 1.372 121.245 119.950 -0.130 0.000 2.163 97 F HA -0.031 4.494 4.527 -0.004 0.000 0.297 97 F C 2.286 178.105 175.800 0.032 0.000 1.094 97 F CA 0.862 58.821 58.000 -0.070 0.000 1.290 97 F CB -0.228 38.744 39.000 -0.047 0.000 1.017 97 F HN 0.022 8.322 8.300 -0.000 0.000 0.483 98 E N 0.522 120.827 120.200 0.176 0.000 2.070 98 E HA -0.266 4.081 4.350 -0.005 0.000 0.197 98 E C 2.051 178.698 176.600 0.078 0.000 1.004 98 E CA 1.666 58.139 56.400 0.122 0.000 0.805 98 E CB -0.223 29.514 29.700 0.062 0.000 0.744 98 E HN 0.410 8.770 8.360 -0.000 0.000 0.451 99 K N 0.366 120.727 120.400 -0.065 0.000 2.057 99 K HA -0.148 4.168 4.320 -0.005 0.000 0.206 99 K C 2.203 178.783 176.600 -0.032 0.000 1.050 99 K CA 0.760 56.921 56.287 -0.210 0.000 0.935 99 K CB -0.199 31.869 32.500 -0.719 0.000 0.715 99 K HN 0.022 8.272 8.250 -0.000 0.000 0.439 100 L N 0.602 121.551 121.223 -0.458 0.000 2.013 100 L HA -0.169 4.168 4.340 -0.005 0.000 0.212 100 L C 1.813 178.437 176.870 -0.410 0.000 1.073 100 L CA 1.796 56.087 54.840 -0.914 0.000 0.753 100 L CB -0.493 40.857 42.059 -1.181 0.000 0.890 100 L HN 0.059 8.289 8.230 -0.000 0.000 0.432 101 F N -1.702 118.208 119.950 -0.067 0.000 2.259 101 F HA -0.098 4.426 4.527 -0.004 0.000 0.298 101 F C 2.319 178.199 175.800 0.134 0.000 1.088 101 F CA 1.164 59.205 58.000 0.068 0.000 1.358 101 F CB -0.595 38.458 39.000 0.089 0.000 1.040 101 F HN -0.122 8.178 8.300 -0.000 0.000 0.505 102 V N 0.007 120.093 119.914 0.287 0.000 2.287 102 V HA -0.340 3.777 4.120 -0.005 0.000 0.248 102 V C 2.563 178.825 176.094 0.281 0.000 1.053 102 V CA 1.931 64.403 62.300 0.286 0.000 1.027 102 V CB -1.260 30.758 31.823 0.323 0.000 0.646 102 V HN 0.361 8.551 8.190 -0.000 0.000 0.447 103 A N -0.445 122.571 122.820 0.326 0.000 1.898 103 A HA -0.175 4.142 4.320 -0.005 0.000 0.216 103 A C 2.232 179.929 177.584 0.188 0.000 1.181 103 A CA 2.015 54.224 52.037 0.286 0.000 0.620 103 A CB -0.527 18.723 19.000 0.418 0.000 0.819 103 A HN 0.517 8.667 8.150 -0.000 0.000 0.442 104 L N -0.208 121.077 121.223 0.103 0.000 2.017 104 L HA -0.134 4.203 4.340 -0.005 0.000 0.208 104 L C 2.340 179.269 176.870 0.098 0.000 1.073 104 L CA 1.695 56.553 54.840 0.031 0.000 0.745 104 L CB -0.263 41.733 42.059 -0.105 0.000 0.894 104 L HN 0.178 8.408 8.230 -0.000 0.000 0.432 105 V N 0.160 120.184 119.914 0.182 0.000 2.343 105 V HA -0.320 3.797 4.120 -0.005 0.000 0.247 105 V C 2.535 178.720 176.094 0.152 0.000 1.051 105 V CA 2.217 64.635 62.300 0.196 0.000 1.036 105 V CB -0.670 31.306 31.823 0.254 0.000 0.654 105 V HN 0.590 8.780 8.190 -0.000 0.000 0.451 106 E N -0.675 119.620 120.200 0.158 0.000 2.058 106 E HA -0.298 4.049 4.350 -0.005 0.000 0.194 106 E C 2.195 178.860 176.600 0.109 0.000 0.997 106 E CA 1.889 58.364 56.400 0.126 0.000 0.801 106 E CB -0.296 29.478 29.700 0.123 0.000 0.746 106 E HN 0.725 9.085 8.360 -0.000 0.000 0.450 107 Y N 0.674 120.981 120.300 0.013 0.000 2.165 107 Y HA -0.243 4.304 4.550 -0.006 0.000 0.286 107 Y C 2.184 178.069 175.900 -0.025 0.000 1.155 107 Y CA 2.086 60.180 58.100 -0.010 0.000 1.164 107 Y CB -0.120 38.316 38.460 -0.040 0.000 0.978 107 Y HN 0.046 8.326 8.280 -0.000 0.000 0.513 108 M N -0.319 119.304 119.600 0.039 0.000 2.117 108 M HA -0.216 4.261 4.480 -0.005 0.000 0.262 108 M C 2.243 178.594 176.300 0.084 0.000 1.065 108 M CA 1.722 56.985 55.300 -0.061 0.000 1.114 108 M CB -0.281 32.201 32.600 -0.196 0.000 1.361 108 M HN 0.193 8.483 8.290 -0.000 0.000 0.408 109 R N -0.008 120.536 120.500 0.073 0.000 2.115 109 R HA -0.050 4.287 4.340 -0.005 0.000 0.230 109 R C 2.136 178.453 176.300 0.030 0.000 1.111 109 R CA 1.443 57.591 56.100 0.080 0.000 0.976 109 R CB -0.419 29.930 30.300 0.082 0.000 0.870 109 R HN 0.353 8.623 8.270 -0.000 0.000 0.445 110 A N 0.600 123.400 122.820 -0.034 0.000 2.119 110 A HA 0.013 4.330 4.320 -0.005 0.000 0.216 110 A C 1.205 178.725 177.584 -0.107 0.000 1.152 110 A CA 0.124 52.118 52.037 -0.071 0.000 0.708 110 A CB 0.050 18.995 19.000 -0.092 0.000 0.805 110 A HN 0.177 8.327 8.150 -0.000 0.000 0.460 111 S N -1.098 114.522 115.700 -0.132 0.000 2.593 111 S HA 0.392 4.858 4.470 -0.005 0.000 0.269 111 S C 1.513 176.118 174.600 0.007 0.000 1.334 111 S CA 0.045 58.188 58.200 -0.095 0.000 1.015 111 S CB 1.142 64.361 63.200 0.032 0.000 0.912 111 S HN 0.449 8.759 8.310 -0.000 0.000 0.541 112 G N 1.750 110.555 108.800 0.008 0.000 2.448 112 G HA2 -0.040 3.916 3.960 -0.005 0.000 0.218 112 G HA3 -0.040 3.916 3.960 -0.005 0.000 0.218 112 G C 0.633 175.529 174.900 -0.006 0.000 1.135 112 G CA 0.246 45.349 45.100 0.005 0.000 0.784 112 G HN 0.622 8.912 8.290 -0.000 0.000 0.543 113 Q N 1.154 120.951 119.800 -0.004 0.000 2.332 113 Q HA 0.161 4.498 4.340 -0.005 0.000 0.263 113 Q C 0.316 176.154 176.000 -0.269 0.000 0.979 113 Q CA -0.065 55.631 55.803 -0.179 0.000 0.885 113 Q CB 1.177 29.742 28.738 -0.288 0.000 1.218 113 Q HN 0.170 8.440 8.270 -0.000 0.000 0.405 114 S N 5.542 121.069 115.700 -0.288 0.000 4.139 114 S HA 0.234 4.701 4.470 -0.005 0.000 0.215 114 S C -0.367 174.136 174.600 -0.161 0.000 1.390 114 S CA -0.523 57.586 58.200 -0.152 0.000 0.885 114 S CB -0.920 62.234 63.200 -0.077 0.000 1.560 114 S HN 0.371 8.681 8.310 -0.000 0.000 0.449 115 F N 1.705 121.696 119.950 0.070 0.000 2.382 115 F HA 0.260 4.783 4.527 -0.006 0.000 0.331 115 F C 1.158 177.070 175.800 0.185 0.000 1.121 115 F CA -0.770 57.300 58.000 0.117 0.000 1.183 115 F CB 0.581 39.622 39.000 0.069 0.000 1.207 115 F HN 0.335 8.635 8.300 -0.000 0.000 0.555 116 D N 1.151 121.853 120.400 0.503 0.000 2.558 116 D HA 0.086 4.723 4.640 -0.005 0.000 0.221 116 D C 0.836 177.444 176.300 0.513 0.000 1.143 116 D CA 0.220 54.463 54.000 0.404 0.000 1.010 116 D CB 0.220 41.224 40.800 0.341 0.000 1.068 116 D HN 0.401 8.771 8.370 -0.000 0.000 0.511 117 S N 1.762 117.710 115.700 0.413 0.000 2.383 117 S HA -0.212 4.255 4.470 -0.005 0.000 0.229 117 S C 1.685 176.494 174.600 0.349 0.000 1.030 117 S CA 0.928 59.364 58.200 0.392 0.000 1.002 117 S CB 0.040 63.395 63.200 0.259 0.000 0.829 117 S HN 0.434 8.744 8.310 -0.000 0.000 0.467 118 Q N 1.219 121.164 119.800 0.242 0.000 2.124 118 Q HA 0.033 4.370 4.340 -0.005 0.000 0.202 118 Q C 2.429 178.503 176.000 0.123 0.000 0.977 118 Q CA 1.282 57.181 55.803 0.160 0.000 0.850 118 Q CB -0.515 28.286 28.738 0.105 0.000 0.901 118 Q HN 0.407 8.677 8.270 -0.000 0.000 0.429 119 S N -0.762 115.006 115.700 0.114 0.000 2.383 119 S HA -0.136 4.330 4.470 -0.005 0.000 0.227 119 S C 1.285 175.809 174.600 -0.127 0.000 1.026 119 S CA 0.950 59.094 58.200 -0.093 0.000 0.981 119 S CB -0.346 62.757 63.200 -0.161 0.000 0.818 119 S HN 0.491 8.801 8.310 -0.000 0.000 0.472 120 W N 1.915 123.369 121.300 0.257 0.000 2.388 120 W HA -0.068 4.590 4.660 -0.003 0.000 0.294 120 W C 2.215 178.895 176.519 0.269 0.000 1.212 120 W CA 0.846 58.413 57.345 0.370 0.000 1.271 120 W CB -0.555 29.127 29.460 0.370 0.000 1.126 120 W HN 0.315 8.495 8.180 -0.000 0.000 0.535 121 D N 0.120 120.731 120.400 0.351 0.000 2.097 121 D HA -0.173 4.463 4.640 -0.005 0.000 0.195 121 D C 2.053 178.392 176.300 0.064 0.000 0.989 121 D CA 1.555 55.680 54.000 0.209 0.000 0.827 121 D CB -0.108 40.791 40.800 0.165 0.000 0.966 121 D HN -0.003 8.367 8.370 -0.000 0.000 0.456 122 R N -1.017 119.486 120.500 0.004 0.000 2.081 122 R HA -0.099 4.238 4.340 -0.005 0.000 0.235 122 R C 2.437 178.647 176.300 -0.150 0.000 1.131 122 R CA 1.190 57.236 56.100 -0.089 0.000 0.960 122 R CB -0.601 29.622 30.300 -0.128 0.000 0.856 122 R HN 0.305 8.575 8.270 -0.000 0.000 0.436 123 F N 0.752 120.499 119.950 -0.338 0.000 2.095 123 F HA -0.173 4.349 4.527 -0.007 0.000 0.298 123 F C 2.189 177.710 175.800 -0.465 0.000 1.104 123 F CA 1.732 59.486 58.000 -0.409 0.000 1.232 123 F CB -0.424 38.329 39.000 -0.412 0.000 0.987 123 F HN 0.034 8.334 8.300 -0.000 0.000 0.475 124 G N 0.120 108.539 108.800 -0.635 0.000 2.418 124 G HA2 -0.262 3.694 3.960 -0.005 0.000 0.217 124 G HA3 -0.262 3.694 3.960 -0.005 0.000 0.217 124 G C 1.634 176.206 174.900 -0.548 0.000 1.158 124 G CA 0.905 45.372 45.100 -1.056 0.000 0.771 124 G HN 0.332 8.622 8.290 -0.000 0.000 0.545 125 K N 0.348 120.570 120.400 -0.296 0.000 2.057 125 K HA -0.075 4.242 4.320 -0.005 0.000 0.207 125 K C 2.358 178.809 176.600 -0.249 0.000 1.049 125 K CA 1.319 57.486 56.287 -0.201 0.000 0.931 125 K CB -0.112 32.317 32.500 -0.119 0.000 0.714 125 K HN 0.143 8.393 8.250 -0.000 0.000 0.440 126 N N 0.919 119.440 118.700 -0.297 0.000 2.216 126 N HA -0.119 4.618 4.740 -0.005 0.000 0.183 126 N C 1.701 177.002 175.510 -0.348 0.000 1.017 126 N CA 0.672 53.559 53.050 -0.272 0.000 0.861 126 N CB -0.211 38.137 38.487 -0.231 0.000 0.986 126 N HN 0.046 8.426 8.380 -0.000 0.000 0.428 127 L N 0.973 121.863 121.223 -0.556 0.000 2.017 127 L HA -0.056 4.281 4.340 -0.005 0.000 0.208 127 L C 2.021 178.640 176.870 -0.419 0.000 1.073 127 L CA 1.262 55.758 54.840 -0.574 0.000 0.745 127 L CB -0.721 40.814 42.059 -0.873 0.000 0.894 127 L HN -0.126 8.104 8.230 -0.000 0.000 0.432 128 V N -0.603 119.089 119.914 -0.370 0.000 2.282 128 V HA -0.354 3.762 4.120 -0.005 0.000 0.249 128 V C 2.647 178.611 176.094 -0.216 0.000 1.057 128 V CA 2.075 64.219 62.300 -0.260 0.000 1.032 128 V CB -0.876 30.851 31.823 -0.160 0.000 0.645 128 V HN 0.553 8.743 8.190 -0.000 0.000 0.447 129 S N -0.205 115.378 115.700 -0.194 0.000 2.359 129 S HA -0.229 4.238 4.470 -0.005 0.000 0.224 129 S C 2.171 176.679 174.600 -0.154 0.000 1.035 129 S CA 1.570 59.679 58.200 -0.150 0.000 1.018 129 S CB -0.529 62.591 63.200 -0.134 0.000 0.876 129 S HN 0.690 9.000 8.310 -0.000 0.000 0.448 130 A N 1.261 123.971 122.820 -0.185 0.000 1.898 130 A HA 0.018 4.335 4.320 -0.005 0.000 0.216 130 A C 2.110 179.587 177.584 -0.178 0.000 1.181 130 A CA 1.072 53.009 52.037 -0.166 0.000 0.620 130 A CB -0.707 18.189 19.000 -0.173 0.000 0.819 130 A HN 0.454 8.604 8.150 -0.000 0.000 0.442 131 L N -0.454 120.622 121.223 -0.244 0.000 2.042 131 L HA -0.201 4.135 4.340 -0.005 0.000 0.210 131 L C 2.871 179.630 176.870 -0.185 0.000 1.076 131 L CA 1.596 56.273 54.840 -0.271 0.000 0.749 131 L CB -0.557 41.235 42.059 -0.446 0.000 0.893 131 L HN 0.323 8.553 8.230 -0.000 0.000 0.432 132 S N -0.861 114.745 115.700 -0.157 0.000 2.368 132 S HA -0.208 4.258 4.470 -0.005 0.000 0.225 132 S C 2.209 176.756 174.600 -0.087 0.000 1.030 132 S CA 1.632 59.767 58.200 -0.108 0.000 0.999 132 S CB -0.224 62.921 63.200 -0.093 0.000 0.844 132 S HN 0.445 8.755 8.310 -0.000 0.000 0.459 133 S N 1.408 117.053 115.700 -0.091 0.000 2.399 133 S HA -0.009 4.458 4.470 -0.005 0.000 0.231 133 S C 1.775 176.335 174.600 -0.066 0.000 1.022 133 S CA 1.065 59.221 58.200 -0.072 0.000 0.983 133 S CB -0.326 62.830 63.200 -0.073 0.000 0.803 133 S HN 0.512 8.822 8.310 -0.000 0.000 0.480 134 A N -0.418 122.354 122.820 -0.081 0.000 2.235 134 A HA 0.484 4.801 4.320 -0.005 0.000 0.208 134 A C 1.626 179.175 177.584 -0.059 0.000 1.172 134 A CA 0.931 52.927 52.037 -0.069 0.000 0.786 134 A CB -0.921 18.030 19.000 -0.082 0.000 0.804 134 A HN 1.369 9.519 8.150 -0.000 0.000 0.479 135 G N -1.706 107.058 108.800 -0.061 0.000 2.184 135 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.206 135 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.206 135 G C 0.239 175.112 174.900 -0.045 0.000 0.995 135 G CA 0.097 45.170 45.100 -0.045 0.000 0.651 135 G HN 0.647 8.937 8.290 -0.000 0.000 0.511 136 M N 1.788 121.348 119.600 -0.067 0.000 2.239 136 M HA 0.445 4.922 4.480 -0.005 0.000 0.348 136 M C 0.740 177.013 176.300 -0.046 0.000 1.239 136 M CA -0.109 55.155 55.300 -0.061 0.000 1.114 136 M CB 0.427 32.959 32.600 -0.113 0.000 1.641 136 M HN 0.017 8.307 8.290 -0.000 0.000 0.453 137 K N 0.000 120.388 120.400 -0.019 0.000 2.780 137 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 137 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 137 K CB 0.000 32.504 32.500 0.006 0.000 1.064 137 K HN 0.000 8.250 8.250 -0.000 0.000 0.543