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 2l06_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQSYFNAAAK RQKYAMKPGL SALEKNAVIK AAYRQIFERD ITKAYSQSIS DATA SEQUENCE YLESQVRNGD ISMKEFVRRL AKSPLYRKQF FEPFINSRAL ELAFRHILGR DATA SEQUENCE GPSSREEVQK YFSIVSSGGL PALVDALVDS QEYADYFGEE TVPYLRGLEH DATA SEQUENCE HHHHH 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 P HA 0.000 4.453 4.420 0.055 0.000 0.216 1 P C 0.000 177.345 177.300 0.074 0.000 1.155 1 P CA 0.000 63.147 63.100 0.078 0.000 0.800 1 P CB 0.000 31.804 31.700 0.174 0.000 0.726 2 Q N 4.850 124.683 119.800 0.055 0.000 3.207 2 Q HA 0.291 4.675 4.340 0.073 0.000 0.335 2 Q C -0.719 175.324 176.000 0.073 0.000 1.374 2 Q CA -0.228 55.611 55.803 0.061 0.000 1.023 2 Q CB -0.680 28.082 28.738 0.040 0.000 1.576 2 Q HN 0.538 8.831 8.270 0.038 0.000 0.515 3 S N -0.801 114.964 115.700 0.109 0.000 3.101 3 S HA 0.017 4.547 4.470 0.100 0.000 0.252 3 S C -0.781 173.959 174.600 0.233 0.000 0.920 3 S CA 0.148 58.419 58.200 0.119 0.000 1.158 3 S CB 0.874 64.105 63.200 0.051 0.000 1.125 3 S HN -0.253 8.063 8.310 0.128 0.072 0.608 4 Y N 1.068 121.420 120.300 0.086 0.000 2.944 4 Y HA -0.425 4.172 4.550 0.078 0.000 0.136 4 Y C -1.983 174.040 175.900 0.206 0.000 1.830 4 Y CA 1.148 59.309 58.100 0.102 0.000 0.957 4 Y CB -1.643 36.858 38.460 0.069 0.000 1.558 4 Y HN -0.061 8.359 8.280 0.233 0.000 0.345 5 F N 5.296 125.141 119.950 -0.174 0.000 2.665 5 F HA 0.117 4.537 4.527 -0.179 0.000 0.308 5 F C -1.811 173.892 175.800 -0.161 0.000 1.112 5 F CA -1.370 56.540 58.000 -0.150 0.000 0.972 5 F CB 2.574 41.542 39.000 -0.053 0.000 1.295 5 F HN -0.246 8.063 8.300 0.015 0.000 0.440 6 N N 3.053 121.232 118.700 -0.869 0.000 2.297 6 N HA -0.089 4.416 4.740 -0.392 0.000 0.232 6 N C -0.840 174.403 175.510 -0.444 0.000 1.311 6 N CA -0.336 52.347 53.050 -0.611 0.000 0.897 6 N CB 0.619 38.741 38.487 -0.607 0.000 1.137 6 N HN -0.005 7.603 8.380 -1.288 0.000 0.449 7 A N -0.789 121.885 122.820 -0.244 0.000 3.037 7 A HA 0.006 4.290 4.320 -0.061 0.000 0.272 7 A C -0.808 176.718 177.584 -0.096 0.000 1.723 7 A CA 0.137 52.104 52.037 -0.117 0.000 1.413 7 A CB -1.939 17.012 19.000 -0.082 0.000 1.112 7 A HN 0.564 8.575 8.150 -0.231 0.000 0.606 8 A N 1.241 124.021 122.820 -0.066 0.000 2.021 8 A HA -0.135 4.165 4.320 -0.033 0.000 0.216 8 A C -0.201 177.418 177.584 0.057 0.000 1.163 8 A CA 0.961 53.008 52.037 0.017 0.000 0.676 8 A CB 0.684 19.773 19.000 0.147 0.000 0.818 8 A HN -0.024 8.022 8.150 -0.072 0.060 0.453 9 A N -2.422 120.441 122.820 0.072 0.000 2.666 9 A HA -0.003 4.332 4.320 0.024 0.000 0.312 9 A C -0.979 176.598 177.584 -0.012 0.000 1.471 9 A CA 0.081 52.136 52.037 0.030 0.000 1.134 9 A CB -1.527 17.493 19.000 0.033 0.000 1.129 9 A HN 0.060 8.243 8.150 0.101 0.028 0.539 10 K N 2.660 123.047 120.400 -0.022 0.000 2.365 10 K HA 0.001 4.299 4.320 -0.036 0.000 0.195 10 K C 0.405 176.972 176.600 -0.056 0.000 1.079 10 K CA 0.358 56.624 56.287 -0.034 0.000 0.979 10 K CB 0.692 33.178 32.500 -0.023 0.000 0.929 10 K HN -0.083 8.160 8.250 -0.012 0.000 0.523 11 R N 2.001 122.465 120.500 -0.061 0.000 2.325 11 R HA -0.017 4.261 4.340 -0.102 0.000 0.323 11 R C -0.508 175.698 176.300 -0.156 0.000 1.177 11 R CA -0.649 55.392 56.100 -0.099 0.000 1.018 11 R CB -1.338 28.918 30.300 -0.073 0.000 1.070 11 R HN -0.073 8.172 8.270 -0.042 0.000 0.495 12 Q N 4.478 124.145 119.800 -0.222 0.000 2.235 12 Q HA 0.194 4.392 4.340 -0.237 0.000 0.256 12 Q C -0.766 174.967 176.000 -0.445 0.000 0.951 12 Q CA -0.863 54.752 55.803 -0.313 0.000 0.890 12 Q CB 1.467 29.982 28.738 -0.371 0.000 1.279 12 Q HN 0.002 8.152 8.270 -0.201 0.000 0.444 13 K N 1.291 121.466 120.400 -0.375 0.000 2.339 13 K HA 0.242 4.302 4.320 -0.433 0.000 0.264 13 K C -1.105 175.368 176.600 -0.211 0.000 0.986 13 K CA -0.638 55.474 56.287 -0.292 0.000 0.866 13 K CB 0.587 33.041 32.500 -0.076 0.000 1.103 13 K HN 0.104 8.182 8.250 -0.286 0.000 0.441 14 Y N 3.198 123.496 120.300 -0.004 0.000 2.319 14 Y HA -0.084 4.476 4.550 0.017 0.000 0.328 14 Y C -1.079 174.866 175.900 0.075 0.000 1.133 14 Y CA 0.200 58.322 58.100 0.037 0.000 1.265 14 Y CB 1.087 39.574 38.460 0.046 0.000 1.218 14 Y HN 0.382 8.753 8.280 0.152 0.000 0.508 15 A N 2.807 125.741 122.820 0.190 0.000 2.488 15 A HA 0.473 5.067 4.320 0.168 -0.173 0.298 15 A C -1.236 176.412 177.584 0.107 0.000 1.044 15 A CA -1.278 50.844 52.037 0.141 0.000 0.693 15 A CB 3.224 22.282 19.000 0.096 0.000 1.272 15 A HN 0.382 8.632 8.150 0.167 0.000 0.402 16 M N 3.887 123.545 119.600 0.096 0.000 2.557 16 M HA 0.002 4.507 4.480 0.042 0.000 0.328 16 M C -1.229 175.103 176.300 0.054 0.000 1.423 16 M CA -1.157 54.175 55.300 0.055 0.000 1.418 16 M CB -1.912 30.704 32.600 0.026 0.000 1.381 16 M HN 0.205 8.481 8.290 0.123 0.088 0.467 17 K N 3.050 123.476 120.400 0.043 0.000 2.477 17 K HA 0.484 4.829 4.320 0.042 0.000 0.255 17 K C -2.688 173.926 176.600 0.024 0.000 0.952 17 K CA -3.366 52.943 56.287 0.037 0.000 0.826 17 K CB 0.249 32.770 32.500 0.035 0.000 1.331 17 K HN -0.501 7.773 8.250 0.041 0.000 0.437 18 P HA -0.083 4.343 4.420 0.010 0.000 0.260 18 P C -0.067 177.239 177.300 0.010 0.000 1.207 18 P CA 0.368 63.475 63.100 0.012 0.000 0.780 18 P CB -0.649 31.057 31.700 0.009 0.000 0.789 19 G N 2.407 111.212 108.800 0.009 0.000 2.321 19 G HA2 -0.173 3.791 3.960 0.007 0.000 0.177 19 G HA3 -0.173 3.791 3.960 0.008 0.000 0.177 19 G C -1.843 173.064 174.900 0.012 0.000 1.072 19 G CA -0.468 44.637 45.100 0.009 0.000 0.768 19 G HN 0.047 8.342 8.290 0.009 0.000 0.481 20 L N 0.117 121.348 121.223 0.013 0.000 2.356 20 L HA 0.279 4.632 4.340 0.021 0.000 0.277 20 L C -0.970 175.909 176.870 0.016 0.000 0.996 20 L CA -0.874 53.977 54.840 0.019 0.000 0.822 20 L CB 1.808 43.882 42.059 0.024 0.000 1.256 20 L HN -0.377 7.859 8.230 0.011 0.000 0.413 21 S N 2.201 117.913 115.700 0.019 0.000 2.655 21 S HA 0.055 4.533 4.470 0.013 0.000 0.265 21 S C 0.886 175.498 174.600 0.019 0.000 1.240 21 S CA -0.395 57.816 58.200 0.017 0.000 0.986 21 S CB 2.060 65.271 63.200 0.019 0.000 0.985 21 S HN 0.193 8.516 8.310 0.023 0.000 0.562 22 A N 2.173 125.003 122.820 0.017 0.000 1.883 22 A HA -0.248 4.079 4.320 0.012 0.000 0.217 22 A C 2.022 179.620 177.584 0.024 0.000 1.186 22 A CA 3.266 55.313 52.037 0.016 0.000 0.624 22 A CB -0.879 18.130 19.000 0.015 0.000 0.822 22 A HN 0.597 8.756 8.150 0.015 0.000 0.444 23 L N -2.897 118.344 121.223 0.029 0.000 2.083 23 L HA -0.294 4.068 4.340 0.036 0.000 0.209 23 L C 1.958 178.861 176.870 0.054 0.000 1.083 23 L CA 2.826 57.689 54.840 0.038 0.000 0.752 23 L CB -1.054 41.027 42.059 0.037 0.000 0.899 23 L HN 0.096 8.342 8.230 0.026 0.000 0.433 24 E N -0.773 119.460 120.200 0.055 0.000 2.047 24 E HA -0.265 4.150 4.350 0.110 0.000 0.191 24 E C 2.639 179.290 176.600 0.084 0.000 0.987 24 E CA 2.962 59.410 56.400 0.081 0.000 0.799 24 E CB -0.904 28.833 29.700 0.062 0.000 0.752 24 E HN 0.245 8.527 8.360 0.042 0.104 0.449 25 K N -1.370 119.056 120.400 0.044 0.000 2.097 25 K HA -0.357 3.974 4.320 0.019 0.000 0.206 25 K C 2.373 178.975 176.600 0.002 0.000 1.049 25 K CA 3.533 59.829 56.287 0.015 0.000 0.933 25 K CB -0.310 32.186 32.500 -0.007 0.000 0.717 25 K HN 0.188 8.459 8.250 0.035 0.000 0.442 26 N N -0.504 118.207 118.700 0.019 0.000 2.069 26 N HA -0.313 4.439 4.740 0.019 0.000 0.191 26 N C 1.551 177.069 175.510 0.014 0.000 1.031 26 N CA 3.175 56.238 53.050 0.022 0.000 0.852 26 N CB -0.331 38.175 38.487 0.032 0.000 1.018 26 N HN -0.227 8.157 8.380 0.028 0.012 0.423 27 A N -0.378 122.458 122.820 0.027 0.000 1.898 27 A HA -0.191 4.112 4.320 -0.029 0.000 0.216 27 A C 2.320 179.757 177.584 -0.246 0.000 1.181 27 A CA 2.973 54.998 52.037 -0.019 0.000 0.620 27 A CB -0.649 18.452 19.000 0.168 0.000 0.819 27 A HN -0.455 7.730 8.150 0.058 0.000 0.442 28 V N -0.507 119.339 119.914 -0.114 0.000 2.287 28 V HA -0.496 3.394 4.120 -0.385 0.000 0.248 28 V C 2.166 178.150 176.094 -0.183 0.000 1.053 28 V CA 4.262 66.464 62.300 -0.163 0.000 1.027 28 V CB -0.725 31.116 31.823 0.030 0.000 0.646 28 V HN -0.243 7.892 8.190 0.028 0.072 0.447 29 I N -0.870 119.628 120.570 -0.120 0.000 2.179 29 I HA -0.562 3.455 4.170 -0.257 0.000 0.242 29 I C 2.132 178.330 176.117 0.135 0.000 1.088 29 I CA 4.281 65.528 61.300 -0.088 0.000 1.357 29 I CB -0.417 37.558 38.000 -0.042 0.000 1.051 29 I HN -0.090 8.067 8.210 -0.089 0.000 0.409 30 K N -0.257 120.219 120.400 0.126 0.000 2.097 30 K HA -0.470 4.111 4.320 0.434 0.000 0.206 30 K C 2.136 178.808 176.600 0.119 0.000 1.049 30 K CA 3.541 59.950 56.287 0.204 0.000 0.933 30 K CB -0.135 32.415 32.500 0.084 0.000 0.717 30 K HN -0.184 8.088 8.250 0.038 0.000 0.442 31 A N -1.610 121.142 122.820 -0.112 0.000 1.933 31 A HA -0.216 4.045 4.320 -0.100 0.000 0.218 31 A C 1.900 179.476 177.584 -0.014 0.000 1.175 31 A CA 2.808 54.734 52.037 -0.185 0.000 0.628 31 A CB -0.984 17.606 19.000 -0.682 0.000 0.814 31 A HN 0.094 8.095 8.150 -0.227 0.012 0.444 32 A N -1.224 121.598 122.820 0.002 0.000 1.877 32 A HA -0.367 3.984 4.320 0.051 0.000 0.216 32 A C 1.854 179.460 177.584 0.037 0.000 1.186 32 A CA 2.861 54.918 52.037 0.034 0.000 0.620 32 A CB -0.531 18.522 19.000 0.088 0.000 0.822 32 A HN -0.508 7.518 8.150 -0.039 0.101 0.443 33 Y N -2.412 118.020 120.300 0.221 0.000 2.181 33 Y HA -0.344 4.445 4.550 0.399 0.000 0.288 33 Y C 2.719 178.778 175.900 0.266 0.000 1.146 33 Y CA 4.087 62.371 58.100 0.307 0.000 1.164 33 Y CB -0.510 38.113 38.460 0.271 0.000 0.982 33 Y HN -0.633 7.758 8.280 0.184 0.000 0.515 34 R N -2.912 117.774 120.500 0.311 0.000 2.237 34 R HA -0.085 4.596 4.340 0.238 -0.198 0.219 34 R C 2.693 179.107 176.300 0.190 0.000 1.080 34 R CA 1.180 57.412 56.100 0.219 0.000 0.995 34 R CB -1.032 29.353 30.300 0.141 0.000 0.875 34 R HN -0.011 8.354 8.270 0.282 0.074 0.462 35 Q N -0.686 119.209 119.800 0.158 0.000 2.226 35 Q HA -0.005 4.417 4.340 0.138 0.000 0.199 35 Q C 1.611 177.696 176.000 0.143 0.000 0.945 35 Q CA 2.348 58.230 55.803 0.131 0.000 0.861 35 Q CB -0.066 28.736 28.738 0.108 0.000 0.953 35 Q HN -0.494 7.691 8.270 0.149 0.175 0.490 36 I N -2.279 118.309 120.570 0.030 0.000 2.333 36 I HA -0.295 3.930 4.170 0.092 0.000 0.246 36 I C 1.754 177.739 176.117 -0.220 0.000 1.106 36 I CA 3.205 64.402 61.300 -0.171 0.000 1.411 36 I CB 0.595 38.229 38.000 -0.610 0.000 1.082 36 I HN -0.293 7.925 8.210 0.012 0.000 0.420 37 F N -4.037 116.033 119.950 0.200 0.000 2.727 37 F HA 0.015 4.735 4.527 0.322 0.000 0.302 37 F C -0.634 175.323 175.800 0.262 0.000 1.097 37 F CA -0.827 57.319 58.000 0.243 0.000 1.330 37 F CB 0.247 39.335 39.000 0.147 0.000 1.084 37 F HN -0.285 8.104 8.300 0.147 0.000 0.578 38 E N -5.089 115.331 120.200 0.367 0.000 2.604 38 E HA -0.479 4.289 4.350 0.226 -0.282 0.255 38 E C -1.221 175.513 176.600 0.223 0.000 1.164 38 E CA 1.262 57.830 56.400 0.280 0.000 0.737 38 E CB -2.512 27.371 29.700 0.306 0.000 1.317 38 E HN -0.053 8.397 8.360 0.313 0.098 0.417 39 R N -2.667 117.966 120.500 0.222 0.000 2.766 39 R HA 0.163 4.577 4.340 0.123 0.000 0.270 39 R C -2.682 173.683 176.300 0.109 0.000 1.035 39 R CA -1.323 54.862 56.100 0.142 0.000 0.911 39 R CB 3.652 34.020 30.300 0.113 0.000 1.243 39 R HN -0.804 7.581 8.270 0.284 0.056 0.460 40 D N 0.752 121.188 120.400 0.061 0.000 2.456 40 D HA 0.196 4.872 4.640 0.059 0.000 0.219 40 D C -0.584 175.702 176.300 -0.023 0.000 1.126 40 D CA -0.384 53.639 54.000 0.038 0.000 0.890 40 D CB -0.045 40.784 40.800 0.047 0.000 1.025 40 D HN 0.108 8.514 8.370 0.060 0.000 0.511 41 I N 0.884 121.384 120.570 -0.118 0.000 2.472 41 I HA 0.257 4.299 4.170 -0.214 0.000 0.290 41 I C -1.255 174.830 176.117 -0.054 0.000 1.016 41 I CA -0.464 60.682 61.300 -0.256 0.000 1.348 41 I CB 1.021 38.585 38.000 -0.727 0.000 1.417 41 I HN -0.393 7.769 8.210 -0.080 0.000 0.521 42 T N 3.578 118.232 114.554 0.166 0.000 2.700 42 T HA 0.134 4.500 4.350 0.027 0.000 0.307 42 T C -0.116 174.648 174.700 0.106 0.000 1.580 42 T CA -1.306 60.850 62.100 0.092 0.000 0.992 42 T CB 1.654 70.548 68.868 0.044 0.000 1.577 42 T HN -0.251 8.266 8.240 0.461 0.000 0.496 43 K N 1.893 122.309 120.400 0.027 0.000 10.248 43 K HA -0.530 3.781 4.320 -0.015 0.000 0.479 43 K C 0.950 177.509 176.600 -0.068 0.000 0.461 43 K CA 3.046 59.324 56.287 -0.016 0.000 1.712 43 K CB -1.552 30.938 32.500 -0.016 0.000 0.800 43 K HN 0.627 8.887 8.250 0.017 0.000 1.182 44 A N 0.666 123.393 122.820 -0.155 0.000 1.972 44 A HA -0.137 4.057 4.320 -0.210 0.000 0.219 44 A C 0.540 177.905 177.584 -0.365 0.000 1.169 44 A CA 1.884 53.735 52.037 -0.309 0.000 0.635 44 A CB 0.281 18.992 19.000 -0.482 0.000 0.810 44 A HN -0.033 8.039 8.150 -0.130 0.000 0.446 45 Y N -0.045 120.201 120.300 -0.091 0.000 2.595 45 Y HA -0.017 4.464 4.550 -0.114 0.000 0.347 45 Y C -1.538 174.285 175.900 -0.128 0.000 1.025 45 Y CA 0.033 58.055 58.100 -0.129 0.000 1.295 45 Y CB -1.680 36.662 38.460 -0.196 0.000 1.147 45 Y HN -0.592 7.493 8.280 -0.123 0.120 0.515 46 S N 0.840 116.548 115.700 0.013 0.000 2.930 46 S HA 0.145 4.610 4.470 -0.008 0.000 0.306 46 S C -0.302 174.311 174.600 0.021 0.000 1.238 46 S CA -0.598 57.605 58.200 0.004 0.000 1.000 46 S CB 1.506 64.702 63.200 -0.006 0.000 1.342 46 S HN -0.561 7.747 8.310 -0.003 0.000 0.575 47 Q N 0.435 120.254 119.800 0.032 0.000 1.988 47 Q HA -0.461 3.905 4.340 0.043 0.000 0.203 47 Q C 1.461 177.516 176.000 0.092 0.000 2.861 47 Q CA 2.455 58.283 55.803 0.042 0.000 0.386 47 Q CB -1.783 26.960 28.738 0.008 0.000 0.694 47 Q HN 0.195 8.483 8.270 0.029 0.000 0.429 48 S N 0.654 116.406 115.700 0.087 0.000 2.382 48 S HA -0.226 4.350 4.470 0.178 0.000 0.228 48 S C 1.995 176.723 174.600 0.213 0.000 1.027 48 S CA 3.388 61.677 58.200 0.149 0.000 0.991 48 S CB 0.070 63.335 63.200 0.107 0.000 0.823 48 S HN -0.250 8.072 8.310 0.055 0.020 0.469 49 I N 1.954 122.616 120.570 0.153 0.000 2.226 49 I HA -0.273 4.075 4.170 0.298 0.000 0.245 49 I C 2.107 178.348 176.117 0.208 0.000 1.100 49 I CA 3.980 65.383 61.300 0.171 0.000 1.374 49 I CB -0.192 37.777 38.000 -0.051 0.000 1.057 49 I HN -0.775 7.390 8.210 0.098 0.104 0.413 50 S N 0.196 115.987 115.700 0.152 0.000 2.383 50 S HA -0.284 4.261 4.470 0.125 0.000 0.227 50 S C 1.906 176.626 174.600 0.201 0.000 1.026 50 S CA 3.295 61.583 58.200 0.147 0.000 0.981 50 S CB -0.462 62.803 63.200 0.109 0.000 0.818 50 S HN -0.258 8.040 8.310 0.118 0.083 0.472 51 Y N 3.946 124.304 120.300 0.095 0.000 2.220 51 Y HA -0.176 4.417 4.550 0.072 0.000 0.291 51 Y C 2.022 177.999 175.900 0.129 0.000 1.129 51 Y CA 3.315 61.469 58.100 0.091 0.000 1.161 51 Y CB 0.149 38.652 38.460 0.072 0.000 0.997 51 Y HN -0.133 8.233 8.280 0.320 0.106 0.522 52 L N -2.653 118.696 121.223 0.209 0.000 2.131 52 L HA -0.492 3.900 4.340 0.087 0.000 0.210 52 L C 1.791 178.798 176.870 0.227 0.000 1.092 52 L CA 2.907 57.890 54.840 0.237 0.000 0.759 52 L CB -0.569 41.749 42.059 0.431 0.000 0.903 52 L HN 0.300 8.723 8.230 0.322 0.000 0.435 53 E N 0.519 120.858 120.200 0.232 0.000 2.023 53 E HA -0.573 3.833 4.350 0.093 0.000 0.196 53 E C 2.073 178.672 176.600 -0.002 0.000 1.003 53 E CA 3.619 60.091 56.400 0.120 0.000 0.809 53 E CB -0.052 29.733 29.700 0.141 0.000 0.755 53 E HN -0.081 8.345 8.360 0.272 0.098 0.449 54 S N -0.957 114.734 115.700 -0.014 0.000 2.382 54 S HA -0.346 4.106 4.470 -0.031 0.000 0.228 54 S C 2.474 177.014 174.600 -0.099 0.000 1.027 54 S CA 3.518 61.688 58.200 -0.051 0.000 0.991 54 S CB -0.346 62.831 63.200 -0.038 0.000 0.823 54 S HN -0.515 7.803 8.310 0.014 0.000 0.469 55 Q N 2.753 122.459 119.800 -0.157 0.000 2.061 55 Q HA -0.304 3.941 4.340 -0.157 0.000 0.204 55 Q C 2.263 178.203 176.000 -0.101 0.000 0.984 55 Q CA 3.087 58.797 55.803 -0.156 0.000 0.846 55 Q CB -0.010 28.610 28.738 -0.196 0.000 0.902 55 Q HN -0.608 7.548 8.270 -0.190 0.000 0.421 56 V N -1.134 118.711 119.914 -0.115 0.000 2.719 56 V HA -0.294 3.754 4.120 -0.120 0.000 0.252 56 V C 1.570 177.581 176.094 -0.139 0.000 1.065 56 V CA 1.678 63.879 62.300 -0.165 0.000 1.086 56 V CB -0.159 31.437 31.823 -0.378 0.000 0.700 56 V HN -0.323 7.804 8.190 -0.105 0.000 0.467 57 R N -0.385 120.048 120.500 -0.112 0.000 2.081 57 R HA -0.395 3.898 4.340 -0.078 0.000 0.235 57 R C 2.201 178.470 176.300 -0.052 0.000 1.131 57 R CA 3.903 59.959 56.100 -0.073 0.000 0.960 57 R CB -0.273 29.998 30.300 -0.049 0.000 0.856 57 R HN 0.062 8.164 8.270 -0.110 0.101 0.436 58 N N -3.388 115.281 118.700 -0.052 0.000 2.381 58 N HA -0.144 4.579 4.740 -0.028 0.000 0.182 58 N C 0.530 176.020 175.510 -0.033 0.000 1.025 58 N CA 1.263 54.291 53.050 -0.037 0.000 0.888 58 N CB -0.052 38.412 38.487 -0.039 0.000 0.965 58 N HN -0.372 7.970 8.380 -0.063 0.000 0.438 59 G N -2.042 106.732 108.800 -0.043 0.000 2.137 59 G HA2 -0.274 3.664 3.960 -0.038 0.000 0.237 59 G HA3 -0.274 3.674 3.960 -0.020 0.000 0.237 59 G C -0.083 174.803 174.900 -0.023 0.000 1.002 59 G CA 0.570 45.652 45.100 -0.031 0.000 0.702 59 G HN -0.752 7.311 8.290 -0.059 0.192 0.515 60 D N 0.473 120.853 120.400 -0.033 0.000 2.123 60 D HA -0.060 4.569 4.640 -0.018 0.000 0.200 60 D C 0.848 177.139 176.300 -0.016 0.000 0.976 60 D CA 2.130 56.115 54.000 -0.026 0.000 0.831 60 D CB 0.922 41.698 40.800 -0.040 0.000 0.974 60 D HN -0.117 8.199 8.370 -0.046 0.026 0.469 61 I N -4.255 116.302 120.570 -0.022 0.000 2.607 61 I HA 0.328 4.499 4.170 0.001 0.000 0.305 61 I C -0.832 175.279 176.117 -0.011 0.000 0.995 61 I CA -1.353 59.944 61.300 -0.006 0.000 1.148 61 I CB 2.139 40.144 38.000 0.008 0.000 1.323 61 I HN -0.913 7.275 8.210 -0.037 0.000 0.461 62 S N 1.518 117.215 115.700 -0.004 0.000 2.585 62 S HA 0.079 4.547 4.470 -0.003 0.000 0.273 62 S C 1.023 175.587 174.600 -0.060 0.000 1.339 62 S CA 0.437 58.627 58.200 -0.016 0.000 1.028 62 S CB 0.783 63.976 63.200 -0.012 0.000 0.906 62 S HN 0.244 8.557 8.310 0.004 0.000 0.528 63 M N 4.332 123.873 119.600 -0.100 0.000 2.446 63 M HA -0.297 4.101 4.480 -0.137 0.000 0.263 63 M C 1.123 177.094 176.300 -0.549 0.000 1.066 63 M CA 2.334 57.510 55.300 -0.207 0.000 1.087 63 M CB -0.080 32.466 32.600 -0.090 0.000 1.406 63 M HN 0.818 9.084 8.290 -0.041 0.000 0.459 64 K N -1.005 119.077 120.400 -0.531 0.000 2.062 64 K HA -0.313 3.384 4.320 -1.038 0.000 0.205 64 K C 1.427 177.883 176.600 -0.241 0.000 1.051 64 K CA 3.357 59.337 56.287 -0.511 0.000 0.941 64 K CB -0.565 31.873 32.500 -0.103 0.000 0.719 64 K HN -0.014 8.025 8.250 -0.265 0.052 0.440 65 E N -0.038 120.092 120.200 -0.116 0.000 2.106 65 E HA -0.319 3.971 4.350 -0.100 0.000 0.192 65 E C 1.651 178.215 176.600 -0.059 0.000 0.984 65 E CA 2.827 59.185 56.400 -0.070 0.000 0.806 65 E CB -0.298 29.393 29.700 -0.014 0.000 0.750 65 E HN -0.590 7.625 8.360 -0.090 0.091 0.458 66 F N 0.670 120.510 119.950 -0.183 0.000 2.091 66 F HA -0.436 4.020 4.527 -0.117 0.000 0.299 66 F C 1.387 177.064 175.800 -0.205 0.000 1.103 66 F CA 3.822 61.719 58.000 -0.171 0.000 1.228 66 F CB 0.134 39.024 39.000 -0.183 0.000 0.984 66 F HN -0.540 7.807 8.300 0.077 0.000 0.477 67 V N -1.626 118.174 119.914 -0.190 0.000 2.307 67 V HA -0.529 3.366 4.120 -0.375 0.000 0.245 67 V C 1.905 177.805 176.094 -0.323 0.000 1.045 67 V CA 4.102 66.235 62.300 -0.280 0.000 1.024 67 V CB -0.530 31.206 31.823 -0.146 0.000 0.651 67 V HN -0.507 7.618 8.190 -0.109 0.000 0.449 68 R N -1.538 118.811 120.500 -0.252 0.000 2.152 68 R HA -0.360 3.814 4.340 -0.276 0.000 0.232 68 R C 2.452 178.612 176.300 -0.234 0.000 1.117 68 R CA 3.311 59.266 56.100 -0.242 0.000 0.981 68 R CB -0.576 29.607 30.300 -0.195 0.000 0.870 68 R HN 0.089 8.230 8.270 -0.216 0.000 0.451 69 R N -0.441 119.925 120.500 -0.222 0.000 2.073 69 R HA -0.276 3.987 4.340 -0.129 0.000 0.234 69 R C 2.702 178.885 176.300 -0.195 0.000 1.134 69 R CA 3.248 59.240 56.100 -0.179 0.000 0.952 69 R CB -0.284 29.922 30.300 -0.156 0.000 0.850 69 R HN 0.070 8.189 8.270 -0.226 0.015 0.433 70 L N -0.791 120.249 121.223 -0.305 0.000 2.017 70 L HA -0.196 4.128 4.340 -0.027 0.000 0.208 70 L C 2.835 179.530 176.870 -0.291 0.000 1.073 70 L CA 2.863 57.566 54.840 -0.229 0.000 0.745 70 L CB -0.319 41.502 42.059 -0.396 0.000 0.894 70 L HN -0.409 7.571 8.230 -0.416 0.000 0.432 71 A N -2.712 119.801 122.820 -0.511 0.000 2.066 71 A HA -0.214 3.333 4.320 -1.287 0.000 0.218 71 A C 0.418 177.758 177.584 -0.406 0.000 1.157 71 A CA 2.373 53.934 52.037 -0.792 0.000 0.670 71 A CB -0.509 17.992 19.000 -0.832 0.000 0.804 71 A HN -0.176 7.687 8.150 -0.479 0.000 0.453 72 K N -3.887 116.376 120.400 -0.228 0.000 2.374 72 K HA 0.089 4.351 4.320 -0.096 0.000 0.196 72 K C -0.895 175.689 176.600 -0.026 0.000 1.023 72 K CA -0.669 55.550 56.287 -0.112 0.000 1.103 72 K CB 0.538 32.967 32.500 -0.119 0.000 0.848 72 K HN -0.596 7.368 8.250 -0.243 0.141 0.528 73 S N 1.287 116.996 115.700 0.015 0.000 2.580 73 S HA 0.176 4.678 4.470 0.053 0.000 0.274 73 S C -0.734 173.948 174.600 0.137 0.000 1.329 73 S CA -1.792 56.459 58.200 0.086 0.000 1.036 73 S CB -0.272 63.013 63.200 0.140 0.000 0.919 73 S HN -0.730 7.370 8.310 -0.025 0.195 0.515 74 P HA -0.188 4.293 4.420 0.101 0.000 0.219 74 P C 1.092 178.495 177.300 0.171 0.000 1.146 74 P CA 2.352 65.523 63.100 0.117 0.000 0.808 74 P CB 0.117 31.867 31.700 0.084 0.000 0.779 75 L N -1.807 119.543 121.223 0.212 0.000 1.976 75 L HA -0.251 4.214 4.340 0.209 0.000 0.209 75 L C 1.434 178.531 176.870 0.377 0.000 1.071 75 L CA 3.202 58.200 54.840 0.264 0.000 0.746 75 L CB -0.808 41.400 42.059 0.249 0.000 0.890 75 L HN -0.281 8.032 8.230 0.196 0.034 0.432 76 Y N -1.624 118.871 120.300 0.325 0.000 2.242 76 Y HA -0.439 4.428 4.550 0.529 0.000 0.291 76 Y C 1.902 177.952 175.900 0.251 0.000 1.137 76 Y CA 3.530 61.800 58.100 0.285 0.000 1.181 76 Y CB -0.206 38.221 38.460 -0.055 0.000 0.989 76 Y HN -0.819 7.777 8.280 0.527 0.000 0.527 77 R N -1.976 118.709 120.500 0.308 0.000 2.120 77 R HA -0.384 4.067 4.340 0.184 0.000 0.234 77 R C 1.151 177.579 176.300 0.212 0.000 1.123 77 R CA 3.290 59.505 56.100 0.193 0.000 0.975 77 R CB -0.115 30.248 30.300 0.106 0.000 0.866 77 R HN -0.058 8.384 8.270 0.310 0.014 0.446 78 K N -2.619 117.914 120.400 0.221 0.000 2.121 78 K HA -0.055 4.416 4.320 0.251 0.000 0.203 78 K C 2.282 179.007 176.600 0.207 0.000 1.041 78 K CA 2.307 58.723 56.287 0.215 0.000 0.969 78 K CB 0.650 33.245 32.500 0.157 0.000 0.799 78 K HN -0.420 7.836 8.250 0.225 0.129 0.456 79 Q N -1.207 118.704 119.800 0.185 0.000 2.234 79 Q HA -0.259 4.093 4.340 0.019 0.000 0.206 79 Q C 2.095 178.055 176.000 -0.066 0.000 0.980 79 Q CA 2.686 58.514 55.803 0.041 0.000 0.869 79 Q CB 0.087 28.836 28.738 0.017 0.000 0.912 79 Q HN -0.022 8.387 8.270 0.231 0.000 0.436 80 F N -4.539 115.406 119.950 -0.008 0.000 2.647 80 F HA 0.073 4.643 4.527 0.071 0.000 0.300 80 F C -1.475 174.461 175.800 0.226 0.000 1.106 80 F CA -0.028 57.937 58.000 -0.058 0.000 1.313 80 F CB 0.300 38.934 39.000 -0.610 0.000 1.007 80 F HN -0.550 7.908 8.300 0.321 0.035 0.536 81 F N -0.257 119.864 119.950 0.284 0.000 2.665 81 F HA 0.184 4.885 4.527 0.291 0.000 0.328 81 F C 0.824 176.733 175.800 0.182 0.000 0.848 81 F CA 0.574 58.717 58.000 0.239 0.000 1.071 81 F CB 2.896 41.982 39.000 0.144 0.000 0.906 81 F HN -0.259 8.115 8.300 0.419 0.177 0.654 82 E N 3.464 123.770 120.200 0.177 0.000 2.038 82 E HA -0.154 4.203 4.350 0.012 0.000 0.195 82 E C -0.897 175.610 176.600 -0.155 0.000 1.000 82 E CA 3.904 60.310 56.400 0.010 0.000 0.803 82 E CB -1.559 28.169 29.700 0.047 0.000 0.750 82 E HN 0.386 8.801 8.360 0.283 0.115 0.448 83 P HA 0.194 4.395 4.420 -0.366 0.000 0.254 83 P C -1.566 175.245 177.300 -0.815 0.000 1.494 83 P CA -0.507 62.278 63.100 -0.525 0.000 0.961 83 P CB 0.422 31.733 31.700 -0.649 0.000 1.493 84 F N -1.578 118.261 119.950 -0.185 0.000 2.849 84 F HA 0.144 4.603 4.527 -0.113 0.000 0.341 84 F C -1.926 173.695 175.800 -0.300 0.000 1.185 84 F CA -1.433 56.466 58.000 -0.167 0.000 1.007 84 F CB 3.491 42.446 39.000 -0.075 0.000 1.454 84 F HN -0.721 7.243 8.300 -0.205 0.213 0.518 85 I N -6.272 114.336 120.570 0.064 0.000 3.294 85 I HA 0.490 4.486 4.170 -0.290 0.000 0.311 85 I C -0.216 175.978 176.117 0.129 0.000 1.111 85 I CA -2.252 59.021 61.300 -0.045 0.000 0.976 85 I CB 2.215 40.245 38.000 0.050 0.000 1.260 85 I HN -0.333 8.026 8.210 0.248 0.000 0.474 86 N N 1.162 119.996 118.700 0.223 0.000 2.069 86 N HA -0.357 4.651 4.740 0.447 0.000 0.191 86 N C 1.575 177.305 175.510 0.367 0.000 1.031 86 N CA 4.413 57.652 53.050 0.313 0.000 0.852 86 N CB -0.440 38.094 38.487 0.078 0.000 1.018 86 N HN 0.313 8.792 8.380 0.165 0.000 0.423 87 S N -1.362 114.627 115.700 0.482 0.000 2.402 87 S HA -0.357 4.442 4.470 0.547 0.000 0.229 87 S C 1.556 176.280 174.600 0.207 0.000 1.021 87 S CA 3.302 61.742 58.200 0.401 0.000 0.974 87 S CB -0.491 62.841 63.200 0.221 0.000 0.800 87 S HN 0.198 8.793 8.310 0.474 0.000 0.484 88 R N 1.915 122.521 120.500 0.178 0.000 2.093 88 R HA 0.051 4.603 4.340 0.056 -0.179 0.224 88 R C 2.322 178.640 176.300 0.030 0.000 1.101 88 R CA 1.908 58.060 56.100 0.087 0.000 0.979 88 R CB -0.415 29.973 30.300 0.146 0.000 0.877 88 R HN -0.834 7.451 8.270 0.209 0.111 0.441 89 A N 0.944 123.849 122.820 0.142 0.000 1.972 89 A HA -0.151 4.217 4.320 0.081 0.000 0.219 89 A C 2.057 179.754 177.584 0.188 0.000 1.169 89 A CA 2.822 54.968 52.037 0.181 0.000 0.635 89 A CB -0.616 18.617 19.000 0.388 0.000 0.810 89 A HN 0.445 8.725 8.150 0.217 0.000 0.446 90 L N -0.908 120.449 121.223 0.222 0.000 1.989 90 L HA -0.443 4.094 4.340 0.329 0.000 0.211 90 L C 1.540 178.556 176.870 0.243 0.000 1.071 90 L CA 3.757 58.759 54.840 0.270 0.000 0.749 90 L CB -0.236 41.979 42.059 0.260 0.000 0.890 90 L HN -0.016 8.347 8.230 0.240 0.011 0.431 91 E N -1.285 118.978 120.200 0.106 0.000 2.077 91 E HA -0.397 3.950 4.350 -0.006 0.000 0.193 91 E C 2.784 179.456 176.600 0.120 0.000 0.989 91 E CA 3.278 59.709 56.400 0.053 0.000 0.800 91 E CB -0.212 29.489 29.700 0.002 0.000 0.746 91 E HN -0.727 7.688 8.360 0.092 0.000 0.452 92 L N -1.363 119.927 121.223 0.112 0.000 2.056 92 L HA -0.334 4.135 4.340 0.214 0.000 0.207 92 L C 2.260 179.301 176.870 0.284 0.000 1.078 92 L CA 2.899 57.855 54.840 0.193 0.000 0.749 92 L CB -0.520 41.625 42.059 0.144 0.000 0.901 92 L HN -0.215 8.053 8.230 0.064 0.000 0.433 93 A N 0.446 123.389 122.820 0.205 0.000 1.858 93 A HA -0.176 4.218 4.320 0.122 0.000 0.216 93 A C 2.122 179.726 177.584 0.033 0.000 1.190 93 A CA 2.780 54.889 52.037 0.119 0.000 0.617 93 A CB -0.605 18.434 19.000 0.065 0.000 0.827 93 A HN 0.324 8.589 8.150 0.192 0.000 0.443 94 F N -1.312 118.592 119.950 -0.077 0.000 2.091 94 F HA -0.474 3.913 4.527 -0.233 0.000 0.299 94 F C 1.999 177.724 175.800 -0.125 0.000 1.103 94 F CA 5.009 62.916 58.000 -0.155 0.000 1.228 94 F CB -0.213 38.692 39.000 -0.159 0.000 0.984 94 F HN -0.183 8.368 8.300 0.419 0.000 0.477 95 R N -2.131 118.443 120.500 0.122 0.000 2.120 95 R HA -0.419 3.919 4.340 -0.004 0.000 0.234 95 R C 2.492 178.715 176.300 -0.129 0.000 1.123 95 R CA 3.478 59.573 56.100 -0.009 0.000 0.975 95 R CB -0.196 30.086 30.300 -0.030 0.000 0.866 95 R HN -0.293 8.088 8.270 0.185 0.000 0.446 96 H N -2.582 116.446 119.070 -0.070 0.000 2.399 96 H HA -0.013 4.489 4.556 -0.090 0.000 0.300 96 H C 1.793 177.000 175.328 -0.202 0.000 1.048 96 H CA 3.688 59.656 56.048 -0.134 0.000 1.370 96 H CB 0.778 30.425 29.762 -0.192 0.000 1.428 96 H HN -0.612 7.631 8.280 0.148 0.126 0.534 97 I N -2.565 117.919 120.570 -0.143 0.000 2.296 97 I HA -0.303 3.735 4.170 -0.221 0.000 0.242 97 I C 0.384 176.329 176.117 -0.288 0.000 1.087 97 I CA 3.421 64.567 61.300 -0.257 0.000 1.393 97 I CB 0.828 38.606 38.000 -0.370 0.000 1.093 97 I HN -0.000 8.135 8.210 -0.125 0.000 0.421 98 L N -5.477 115.534 121.223 -0.354 0.000 2.463 98 L HA 0.004 4.042 4.340 -0.504 0.000 0.219 98 L C 0.741 177.566 176.870 -0.075 0.000 1.088 98 L CA 0.047 54.640 54.840 -0.411 0.000 0.849 98 L CB 1.118 42.776 42.059 -0.668 0.000 1.012 98 L HN -0.374 7.658 8.230 -0.330 0.000 0.468 99 G N -2.757 105.998 108.800 -0.075 0.000 2.176 99 G HA2 -0.466 3.640 3.960 -0.061 0.000 0.253 99 G HA3 -0.466 3.482 3.960 -0.020 0.000 0.253 99 G C -1.160 173.750 174.900 0.016 0.000 0.979 99 G CA 0.239 45.320 45.100 -0.031 0.000 0.641 99 G HN -0.060 8.165 8.290 -0.109 0.000 0.530 100 R N 0.619 121.144 120.500 0.042 0.000 2.628 100 R HA 0.259 4.627 4.340 0.047 0.000 0.288 100 R C -1.431 174.930 176.300 0.101 0.000 0.980 100 R CA -1.360 54.782 56.100 0.070 0.000 0.891 100 R CB 2.642 33.002 30.300 0.099 0.000 1.188 100 R HN -0.845 7.362 8.270 0.018 0.074 0.450 101 G N 2.235 111.049 108.800 0.024 0.000 2.537 101 G HA2 0.310 4.262 3.960 -0.014 0.000 0.273 101 G HA3 0.310 4.228 3.960 -0.069 0.000 0.273 101 G C -1.801 172.963 174.900 -0.227 0.000 1.189 101 G CA -2.419 42.643 45.100 -0.063 0.000 0.881 101 G HN 0.186 8.483 8.290 0.011 0.000 0.535 102 P HA -0.107 4.167 4.420 -0.716 -0.283 0.258 102 P C -1.297 175.851 177.300 -0.254 0.000 1.187 102 P CA 0.106 62.849 63.100 -0.594 0.000 0.767 102 P CB -0.230 31.077 31.700 -0.655 0.000 0.770 103 S N 3.899 119.505 115.700 -0.157 0.000 2.506 103 S HA 0.096 4.519 4.470 -0.078 0.000 0.230 103 S C 0.264 174.831 174.600 -0.054 0.000 1.066 103 S CA 0.797 58.951 58.200 -0.076 0.000 0.940 103 S CB 1.114 64.295 63.200 -0.031 0.000 0.818 103 S HN 0.511 9.260 8.310 -0.154 -0.531 0.518 104 S N 1.435 117.112 115.700 -0.037 0.000 2.554 104 S HA 0.202 4.663 4.470 -0.015 0.000 0.278 104 S C 0.687 175.275 174.600 -0.020 0.000 1.242 104 S CA -0.634 57.558 58.200 -0.013 0.000 1.051 104 S CB 1.189 64.400 63.200 0.018 0.000 0.986 104 S HN 0.209 8.933 8.310 -0.038 -0.436 0.502 105 R N 5.164 125.653 120.500 -0.019 0.000 2.091 105 R HA -0.364 3.950 4.340 -0.044 0.000 0.238 105 R C 2.144 178.442 176.300 -0.003 0.000 1.136 105 R CA 3.558 59.643 56.100 -0.025 0.000 0.959 105 R CB -0.578 29.707 30.300 -0.024 0.000 0.856 105 R HN 0.709 8.970 8.270 -0.016 0.000 0.437 106 E N 0.076 120.284 120.200 0.014 0.000 2.058 106 E HA -0.276 4.088 4.350 0.022 0.000 0.194 106 E C 2.408 179.047 176.600 0.065 0.000 0.997 106 E CA 3.329 59.747 56.400 0.030 0.000 0.801 106 E CB -0.797 28.921 29.700 0.030 0.000 0.746 106 E HN 0.443 8.809 8.360 0.010 0.000 0.450 107 E N -1.658 118.596 120.200 0.090 0.000 2.038 107 E HA -0.306 4.221 4.350 0.294 0.000 0.195 107 E C 2.204 178.927 176.600 0.207 0.000 1.000 107 E CA 2.980 59.497 56.400 0.195 0.000 0.803 107 E CB -0.445 29.332 29.700 0.129 0.000 0.750 107 E HN -0.077 8.250 8.360 0.061 0.070 0.448 108 V N 0.204 120.145 119.914 0.046 0.000 2.231 108 V HA -0.622 3.466 4.120 -0.053 0.000 0.248 108 V C 2.308 178.476 176.094 0.124 0.000 1.054 108 V CA 4.179 66.482 62.300 0.006 0.000 1.015 108 V CB -0.109 31.664 31.823 -0.084 0.000 0.638 108 V HN 0.385 8.468 8.190 0.002 0.109 0.444 109 Q N -2.870 116.979 119.800 0.081 0.000 2.224 109 Q HA -0.414 4.030 4.340 0.174 0.000 0.203 109 Q C 1.923 178.028 176.000 0.175 0.000 0.970 109 Q CA 3.151 59.032 55.803 0.130 0.000 0.865 109 Q CB -0.315 28.455 28.738 0.053 0.000 0.922 109 Q HN -0.115 8.177 8.270 0.036 0.000 0.445 110 K N 1.455 121.925 120.400 0.117 0.000 1.984 110 K HA -0.282 4.029 4.320 -0.015 0.000 0.209 110 K C 2.604 179.190 176.600 -0.023 0.000 1.046 110 K CA 3.392 59.676 56.287 -0.004 0.000 0.934 110 K CB -0.006 32.428 32.500 -0.109 0.000 0.717 110 K HN -0.225 7.974 8.250 0.123 0.124 0.438 111 Y N -2.641 117.759 120.300 0.167 0.000 2.457 111 Y HA -0.260 4.369 4.550 0.131 0.000 0.292 111 Y C 2.125 178.144 175.900 0.198 0.000 1.125 111 Y CA 2.687 60.904 58.100 0.195 0.000 1.254 111 Y CB 0.053 38.726 38.460 0.355 0.000 1.012 111 Y HN -0.395 8.125 8.280 0.399 0.000 0.555 112 F N 1.732 121.800 119.950 0.197 0.000 2.171 112 F HA -0.386 4.232 4.527 0.151 0.000 0.300 112 F C 1.013 176.868 175.800 0.092 0.000 1.090 112 F CA 3.680 61.757 58.000 0.129 0.000 1.293 112 F CB -0.277 38.773 39.000 0.082 0.000 1.013 112 F HN 0.397 8.947 8.300 0.455 0.023 0.486 113 S N 0.535 116.293 115.700 0.096 0.000 2.382 113 S HA -0.337 4.086 4.470 -0.077 0.000 0.228 113 S C 1.995 176.555 174.600 -0.068 0.000 1.027 113 S CA 4.684 62.872 58.200 -0.020 0.000 0.991 113 S CB -0.347 62.870 63.200 0.028 0.000 0.823 113 S HN -0.408 8.019 8.310 0.209 0.008 0.469 114 I N 2.637 123.193 120.570 -0.023 0.000 2.202 114 I HA -0.284 3.861 4.170 -0.042 0.000 0.242 114 I C 1.780 177.873 176.117 -0.040 0.000 1.091 114 I CA 3.737 65.024 61.300 -0.022 0.000 1.368 114 I CB 0.008 38.021 38.000 0.022 0.000 1.058 114 I HN -0.836 7.273 8.210 0.025 0.116 0.410 115 V N -0.151 119.744 119.914 -0.031 0.000 2.970 115 V HA -0.176 4.063 4.120 -0.043 -0.145 0.260 115 V C 1.602 177.615 176.094 -0.135 0.000 1.100 115 V CA 2.007 64.276 62.300 -0.052 0.000 1.122 115 V CB -0.840 31.005 31.823 0.036 0.000 0.721 115 V HN 0.110 8.310 8.190 0.017 0.000 0.483 116 S N 0.675 116.230 115.700 -0.240 0.000 2.421 116 S HA -0.088 4.269 4.470 -0.189 0.000 0.224 116 S C 1.187 175.714 174.600 -0.121 0.000 1.035 116 S CA 3.223 61.278 58.200 -0.241 0.000 0.953 116 S CB 0.308 63.263 63.200 -0.407 0.000 0.810 116 S HN -0.217 7.792 8.310 -0.264 0.143 0.497 117 S N 0.734 116.372 115.700 -0.103 0.000 2.339 117 S HA 0.025 4.462 4.470 -0.055 0.000 0.213 117 S C 1.898 176.460 174.600 -0.063 0.000 1.033 117 S CA 1.871 60.031 58.200 -0.066 0.000 0.950 117 S CB 0.531 63.699 63.200 -0.053 0.000 0.893 117 S HN -0.274 7.967 8.310 -0.116 0.000 0.492 118 G N 0.631 109.392 108.800 -0.065 0.000 2.464 118 G HA2 0.002 3.928 3.960 -0.058 0.000 0.217 118 G HA3 0.002 3.927 3.960 -0.058 0.000 0.217 118 G C -0.394 174.453 174.900 -0.089 0.000 1.138 118 G CA -0.173 44.888 45.100 -0.065 0.000 0.793 118 G HN -0.353 7.898 8.290 -0.064 0.000 0.539 119 G N -0.280 108.456 108.800 -0.107 0.000 2.610 119 G HA2 -0.280 3.768 3.960 -0.188 0.000 0.304 119 G HA3 -0.280 3.558 3.960 -0.202 0.000 0.304 119 G C -0.187 174.622 174.900 -0.152 0.000 1.309 119 G CA -0.621 44.377 45.100 -0.170 0.000 0.906 119 G HN -0.476 7.739 8.290 -0.092 0.019 0.521 120 L N 1.152 122.237 121.223 -0.230 0.000 2.017 120 L HA 0.032 4.339 4.340 -0.056 0.000 0.208 120 L C -0.523 176.293 176.870 -0.089 0.000 1.073 120 L CA 3.551 58.315 54.840 -0.127 0.000 0.745 120 L CB -1.923 40.051 42.059 -0.142 0.000 0.894 120 L HN 0.440 8.432 8.230 -0.397 0.000 0.432 121 P HA -0.282 4.083 4.420 -0.091 0.000 0.216 121 P C 0.922 178.168 177.300 -0.090 0.000 1.150 121 P CA 3.052 66.098 63.100 -0.091 0.000 0.843 121 P CB -1.211 30.439 31.700 -0.083 0.000 0.787 122 A N -2.867 119.904 122.820 -0.081 0.000 1.929 122 A HA -0.202 4.078 4.320 -0.067 0.000 0.216 122 A C 2.080 179.633 177.584 -0.052 0.000 1.176 122 A CA 2.556 54.553 52.037 -0.065 0.000 0.628 122 A CB -0.702 18.263 19.000 -0.058 0.000 0.816 122 A HN -0.193 7.889 8.150 -0.089 0.014 0.444 123 L N -1.014 120.185 121.223 -0.041 0.000 2.083 123 L HA -0.306 4.062 4.340 0.047 0.000 0.209 123 L C 1.746 178.557 176.870 -0.100 0.000 1.083 123 L CA 2.770 57.601 54.840 -0.014 0.000 0.752 123 L CB -0.143 41.929 42.059 0.023 0.000 0.899 123 L HN -0.413 7.701 8.230 -0.050 0.086 0.433 124 V N 0.232 120.069 119.914 -0.129 0.000 2.255 124 V HA -0.689 3.283 4.120 -0.246 0.000 0.247 124 V C 1.691 177.675 176.094 -0.184 0.000 1.051 124 V CA 5.218 67.401 62.300 -0.195 0.000 1.018 124 V CB -0.609 31.089 31.823 -0.207 0.000 0.641 124 V HN 0.376 8.425 8.190 -0.104 0.078 0.445 125 D N -0.714 119.602 120.400 -0.140 0.000 2.144 125 D HA -0.311 4.237 4.640 -0.153 0.000 0.199 125 D C 2.405 178.638 176.300 -0.111 0.000 0.984 125 D CA 3.737 57.659 54.000 -0.129 0.000 0.834 125 D CB -0.366 40.373 40.800 -0.102 0.000 0.955 125 D HN -0.357 7.940 8.370 -0.122 0.000 0.465 126 A N -0.848 121.927 122.820 -0.076 0.000 1.898 126 A HA -0.268 4.039 4.320 -0.021 0.000 0.216 126 A C 1.023 178.577 177.584 -0.050 0.000 1.181 126 A CA 2.788 54.814 52.037 -0.018 0.000 0.620 126 A CB -0.183 18.862 19.000 0.074 0.000 0.819 126 A HN -0.204 7.817 8.150 -0.071 0.087 0.442 127 L N -3.981 117.133 121.223 -0.181 0.000 2.049 127 L HA -0.303 3.809 4.340 -0.381 0.000 0.203 127 L C 2.737 179.422 176.870 -0.307 0.000 1.074 127 L CA 2.376 56.996 54.840 -0.367 0.000 0.749 127 L CB 0.116 41.817 42.059 -0.597 0.000 0.907 127 L HN -0.443 7.675 8.230 -0.185 0.000 0.439 128 V N 0.676 120.440 119.914 -0.251 0.000 2.307 128 V HA -0.446 3.705 4.120 -0.197 -0.149 0.245 128 V C 1.587 177.602 176.094 -0.132 0.000 1.045 128 V CA 4.216 66.400 62.300 -0.193 0.000 1.024 128 V CB 0.215 31.924 31.823 -0.190 0.000 0.651 128 V HN 0.484 8.526 8.190 -0.246 0.000 0.449 129 D N -3.111 117.204 120.400 -0.142 0.000 2.352 129 D HA -0.113 4.431 4.640 -0.160 0.000 0.232 129 D C -0.607 175.666 176.300 -0.045 0.000 1.055 129 D CA 0.094 54.016 54.000 -0.130 0.000 0.891 129 D CB 0.044 40.744 40.800 -0.166 0.000 0.897 129 D HN -0.524 7.755 8.370 -0.152 0.000 0.529 130 S N -0.097 115.583 115.700 -0.035 0.000 2.555 130 S HA -0.135 4.350 4.470 0.026 0.000 0.293 130 S C 1.303 175.959 174.600 0.093 0.000 1.248 130 S CA 0.128 58.342 58.200 0.022 0.000 1.096 130 S CB 0.344 63.538 63.200 -0.010 0.000 0.881 130 S HN -0.763 7.292 8.310 -0.082 0.205 0.498 131 Q N 7.290 127.146 119.800 0.093 0.000 2.226 131 Q HA -0.313 4.110 4.340 0.138 0.000 0.204 131 Q C 2.009 178.116 176.000 0.179 0.000 0.975 131 Q CA 3.345 59.221 55.803 0.121 0.000 0.866 131 Q CB -0.242 28.538 28.738 0.071 0.000 0.915 131 Q HN 0.726 9.035 8.270 0.066 0.000 0.440 132 E N -0.155 120.160 120.200 0.192 0.000 2.017 132 E HA -0.297 4.171 4.350 0.197 0.000 0.193 132 E C 2.320 179.169 176.600 0.415 0.000 0.997 132 E CA 2.896 59.449 56.400 0.255 0.000 0.804 132 E CB -0.428 29.424 29.700 0.252 0.000 0.757 132 E HN -0.265 8.166 8.360 0.159 0.024 0.448 133 Y N -1.289 119.112 120.300 0.169 0.000 2.421 133 Y HA -0.270 4.346 4.550 0.109 0.000 0.292 133 Y C 1.115 177.113 175.900 0.162 0.000 1.136 133 Y CA 2.432 60.543 58.100 0.019 0.000 1.255 133 Y CB -0.131 38.135 38.460 -0.324 0.000 0.991 133 Y HN -0.723 7.812 8.280 0.426 0.000 0.552 134 A N -0.232 122.775 122.820 0.311 0.000 1.835 134 A HA -0.083 4.595 4.320 0.275 -0.194 0.213 134 A C 1.391 179.190 177.584 0.358 0.000 1.210 134 A CA 1.704 53.925 52.037 0.306 0.000 0.605 134 A CB 0.010 19.170 19.000 0.267 0.000 0.860 134 A HN -0.260 7.931 8.150 0.288 0.132 0.447 135 D N -1.055 119.532 120.400 0.312 0.000 2.178 135 D HA -0.231 4.431 4.640 0.037 0.000 0.202 135 D C 1.423 177.739 176.300 0.028 0.000 0.974 135 D CA 2.629 56.709 54.000 0.133 0.000 0.841 135 D CB 0.536 41.406 40.800 0.117 0.000 0.953 135 D HN 0.141 8.566 8.370 0.290 0.119 0.478 136 Y N -2.387 117.924 120.300 0.019 0.000 2.503 136 Y HA -0.117 4.320 4.550 -0.189 0.000 0.278 136 Y C -0.190 175.533 175.900 -0.296 0.000 1.111 136 Y CA 1.747 59.746 58.100 -0.169 0.000 1.270 136 Y CB 1.048 39.359 38.460 -0.249 0.000 1.063 136 Y HN -0.554 7.927 8.280 0.381 0.028 0.548 137 F N -3.197 116.638 119.950 -0.192 0.000 2.622 137 F HA 0.129 4.404 4.527 -0.419 0.000 0.288 137 F C -0.657 175.019 175.800 -0.207 0.000 1.120 137 F CA 1.503 59.340 58.000 -0.271 0.000 1.423 137 F CB 1.555 40.416 39.000 -0.231 0.000 1.127 137 F HN -0.884 7.628 8.300 0.353 0.000 0.588 138 G N -2.782 106.046 108.800 0.048 0.000 2.697 138 G HA2 -0.299 3.663 3.960 0.003 0.000 0.686 138 G HA3 -0.299 3.655 3.960 -0.010 0.000 0.686 138 G C -0.496 174.491 174.900 0.145 0.000 1.179 138 G CA -0.341 44.783 45.100 0.040 0.000 0.765 138 G HN -0.765 7.586 8.290 0.103 0.000 0.649 139 E N 1.377 121.703 120.200 0.210 0.000 2.385 139 E HA -0.312 4.229 4.350 0.335 0.010 0.194 139 E C 0.385 177.145 176.600 0.266 0.000 1.013 139 E CA 1.656 58.214 56.400 0.264 0.000 0.866 139 E CB -0.091 29.736 29.700 0.213 0.000 0.832 139 E HN 0.599 9.072 8.360 0.188 0.000 0.500 140 E N -2.817 117.491 120.200 0.180 0.000 2.140 140 E HA -0.111 4.339 4.350 0.166 0.000 0.191 140 E C -0.100 176.602 176.600 0.170 0.000 0.973 140 E CA 0.936 57.431 56.400 0.159 0.000 0.829 140 E CB -0.640 29.120 29.700 0.100 0.000 0.781 140 E HN -0.058 8.337 8.360 0.137 0.048 0.466 141 T N 1.971 116.583 114.554 0.097 0.000 2.867 141 T HA -0.228 4.194 4.350 0.119 0.000 0.297 141 T C -0.079 174.630 174.700 0.016 0.000 0.989 141 T CA 1.742 63.877 62.100 0.058 0.000 1.159 141 T CB 0.176 69.040 68.868 -0.007 0.000 0.928 141 T HN -0.503 7.781 8.240 0.072 0.000 0.538 142 V N 7.456 127.476 119.914 0.178 0.000 2.614 142 V HA 0.045 4.360 4.120 0.326 0.000 0.291 142 V C -0.950 175.217 176.094 0.122 0.000 1.049 142 V CA -1.611 60.826 62.300 0.229 0.000 1.038 142 V CB 0.297 32.294 31.823 0.289 0.000 0.980 142 V HN 0.588 8.920 8.190 0.236 0.000 0.481 143 P HA 0.085 4.508 4.420 -0.267 -0.163 0.252 143 P C -1.338 175.958 177.300 -0.006 0.000 1.727 143 P CA -0.994 62.044 63.100 -0.102 0.000 1.134 143 P CB -1.304 30.360 31.700 -0.061 0.000 1.876 144 Y N -0.591 119.726 120.300 0.028 0.000 2.326 144 Y HA 0.124 4.786 4.550 0.040 -0.088 0.324 144 Y C -0.889 175.022 175.900 0.019 0.000 1.291 144 Y CA -3.284 54.842 58.100 0.042 0.000 1.348 144 Y CB 0.491 39.001 38.460 0.083 0.000 1.294 144 Y HN -0.450 7.639 8.280 -0.260 0.035 0.525 145 L N 0.788 122.111 121.223 0.167 0.000 2.584 145 L HA -0.178 4.151 4.340 -0.018 0.000 0.272 145 L C 0.850 177.773 176.870 0.088 0.000 1.195 145 L CA 0.771 55.651 54.840 0.068 0.000 0.920 145 L CB -0.350 41.752 42.059 0.073 0.000 1.173 145 L HN -0.093 8.618 8.230 0.229 -0.344 0.489 146 R N -0.238 120.252 120.500 -0.017 0.000 3.656 146 R HA -0.376 3.962 4.340 -0.003 0.000 0.297 146 R C -1.053 175.151 176.300 -0.160 0.000 1.166 146 R CA 0.734 56.830 56.100 -0.007 0.000 0.799 146 R CB -1.433 28.919 30.300 0.086 0.000 1.285 146 R HN 0.632 8.879 8.270 -0.039 0.000 0.477 147 G N -4.123 104.362 108.800 -0.526 0.000 3.075 147 G HA2 0.321 3.604 3.960 -1.128 0.000 0.156 147 G HA3 0.321 3.143 3.960 -2.003 -0.064 0.156 147 G C -2.094 172.530 174.900 -0.460 0.000 1.403 147 G CA -0.631 43.797 45.100 -1.119 0.000 1.033 147 G HN -0.076 7.953 8.290 -0.392 0.026 0.589 148 L N -1.118 119.844 121.223 -0.434 0.000 2.409 148 L HA 0.360 4.591 4.340 -0.182 0.000 0.262 148 L C -1.235 175.420 176.870 -0.359 0.000 0.992 148 L CA -0.956 53.769 54.840 -0.191 0.000 0.817 148 L CB 3.948 46.051 42.059 0.073 0.000 1.350 148 L HN -0.039 7.827 8.230 -0.607 0.000 0.411 149 E N 1.258 121.188 120.200 -0.451 0.000 2.292 149 E HA 0.020 4.104 4.350 -0.443 0.000 0.258 149 E C -1.435 174.994 176.600 -0.285 0.000 1.115 149 E CA -1.432 54.757 56.400 -0.352 0.000 0.929 149 E CB 2.048 31.680 29.700 -0.113 0.000 1.161 149 E HN 0.161 8.023 8.360 -0.828 0.000 0.453 150 H N -2.720 116.373 119.070 0.040 0.000 2.502 150 H HA 0.463 5.367 4.556 0.111 -0.281 0.338 150 H C 0.279 175.701 175.328 0.157 0.000 1.155 150 H CA -1.564 54.540 56.048 0.093 0.000 1.237 150 H CB 1.904 31.702 29.762 0.061 0.000 1.534 150 H HN 0.048 8.417 8.280 0.148 0.000 0.523 151 H N 2.697 121.873 119.070 0.176 0.000 2.742 151 H HA -0.079 4.572 4.556 0.131 -0.016 0.302 151 H C -1.678 173.713 175.328 0.105 0.000 1.069 151 H CA -0.285 55.832 56.048 0.115 0.000 1.446 151 H CB 0.894 30.686 29.762 0.051 0.000 1.462 151 H HN 0.371 8.868 8.280 0.354 -0.005 0.499 152 H N 6.797 125.744 119.070 -0.204 0.000 2.472 152 H HA 0.029 4.410 4.556 -0.291 0.000 0.335 152 H C -0.832 174.236 175.328 -0.433 0.000 1.136 152 H CA 0.006 55.891 56.048 -0.271 0.000 1.264 152 H CB 1.779 31.502 29.762 -0.065 0.000 1.486 152 H HN 0.263 8.641 8.280 0.163 0.000 0.517 153 H N 0.671 119.120 119.070 -1.034 0.000 4.746 153 H HA -0.242 3.917 4.556 -0.662 0.000 0.248 153 H C -1.355 173.417 175.328 -0.926 0.000 0.567 153 H CA 1.070 56.662 56.048 -0.760 0.000 0.788 153 H CB -0.000 29.534 29.762 -0.380 0.000 0.953 153 H HN 0.373 7.894 8.280 -1.266 0.000 0.306 154 H N -1.218 117.784 119.070 -0.114 0.000 2.381 154 H HA 0.206 4.842 4.556 0.133 0.000 0.252 154 H C -0.730 174.617 175.328 0.031 0.000 0.920 154 H CA 1.220 57.290 56.048 0.035 0.000 1.100 154 H CB 2.290 32.084 29.762 0.054 0.000 1.435 154 H HN 0.153 8.399 8.280 -0.056 0.000 0.454 155 H N 0.000 119.231 119.070 0.268 0.000 2.539 155 H HA 0.000 4.689 4.556 0.222 0.000 0.296 155 H CA 0.000 56.181 56.048 0.221 0.000 1.023 155 H CB 0.000 29.852 29.762 0.149 0.000 1.292 155 H HN 0.000 8.476 8.280 0.327 0.000 0.496